REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jlh_1_A DATA FIRST_RESID 1 DATA SEQUENCE AALTRDPQFQ KLQQWYREHR SELNLRRLFD ANKDRFNHFS LTLNTNHGHI DATA SEQUENCE LVDYSKNLVT EDVMRMLVDL AKSRGVEAAR ERMFNGEKIN YTEGRAVLHV DATA SEQUENCE ALRNRSNTPI LVDGKDVMPE VNKVLDKMKS FCQRVRSGDW KGYTGKTITD DATA SEQUENCE VINIGIGGSD LGPLMVTEAL KPYSSGGPRV WYVSNIDGTH IAKTLAQLNP DATA SEQUENCE ESSLFIIASK TFTTQETITN AETAKEWFLQ AAKDPSAVAK HFVALSTNTT DATA SEQUENCE KVKEFGIDPQ NMFEFWDWVG GRYSLWSAIG LSIALHVGFD NFEQLLSGAH DATA SEQUENCE WMDQHFRTTP LEKNAPVLLA LLGIWYINCF GCETHAMLPY DQYLHRFAAY DATA SEQUENCE FQQGDMESNG KYITKSGTRV DHQTGPIVWG EPGTNGQHAF YQLIHQGTEM DATA SEQUENCE IPCDFLIPVQ TQHPIRKGLH HKILLANFLA QTEALMRGKS TEEARKELQA DATA SEQUENCE AGKSPEDLER LLPHKVFEGN RPTNSIVFTK LTPFMLGALV AMYEHKIFVQ DATA SEQUENCE GIIWDINSFD QWGVELGKQL AKKIEPELDG SAQVTSHDAS TNGLINFIKQ DATA SEQUENCE QREARV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.646 177.584 0.103 0.000 1.274 1 A CA 0.000 52.097 52.037 0.100 0.000 0.836 1 A CB 0.000 19.097 19.000 0.162 0.000 0.831 2 A N 0.415 123.286 122.820 0.085 0.000 1.873 2 A HA -0.012 4.307 4.320 -0.002 0.000 0.218 2 A C 2.003 179.602 177.584 0.025 0.000 1.193 2 A CA 2.412 54.480 52.037 0.051 0.000 0.629 2 A CB -0.750 18.272 19.000 0.037 0.000 0.826 2 A HN 1.942 nan 8.150 nan 0.000 0.447 3 L N -0.152 121.060 121.223 -0.019 0.000 2.012 3 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 3 L C 2.463 179.220 176.870 -0.187 0.000 1.073 3 L CA 2.940 57.643 54.840 -0.229 0.000 0.748 3 L CB -1.172 40.553 42.059 -0.556 0.000 0.891 3 L HN 0.399 nan 8.230 nan 0.000 0.431 4 T N -0.461 114.073 114.554 -0.033 0.000 2.803 4 T HA -0.177 4.172 4.350 -0.002 0.000 0.269 4 T C 1.878 176.708 174.700 0.216 0.000 1.052 4 T CA 1.565 63.776 62.100 0.185 0.000 1.136 4 T CB -0.262 68.734 68.868 0.213 0.000 0.864 4 T HN 0.383 nan 8.240 nan 0.000 0.467 5 R N 1.005 121.584 120.500 0.133 0.000 2.297 5 R HA 0.112 4.450 4.340 -0.002 0.000 0.197 5 R C 0.677 177.044 176.300 0.112 0.000 0.943 5 R CA 0.028 56.195 56.100 0.112 0.000 1.038 5 R CB 0.118 30.463 30.300 0.075 0.000 0.957 5 R HN 0.384 nan 8.270 nan 0.000 0.484 6 D N 1.191 121.670 120.400 0.131 0.000 2.383 6 D HA 0.015 4.654 4.640 -0.002 0.000 0.252 6 D C -1.825 174.568 176.300 0.154 0.000 1.166 6 D CA -1.833 52.241 54.000 0.123 0.000 0.879 6 D CB 1.683 42.550 40.800 0.111 0.000 1.164 6 D HN -0.108 nan 8.370 nan 0.000 0.462 7 P HA -0.124 nan 4.420 nan 0.000 0.218 7 P C 1.158 178.505 177.300 0.077 0.000 1.149 7 P CA 0.895 64.043 63.100 0.078 0.000 0.817 7 P CB 0.370 32.100 31.700 0.051 0.000 0.785 8 Q N -1.767 118.082 119.800 0.083 0.000 2.123 8 Q HA -0.095 4.244 4.340 -0.002 0.000 0.199 8 Q C 1.997 178.062 176.000 0.109 0.000 0.966 8 Q CA 1.129 56.973 55.803 0.068 0.000 0.845 8 Q CB -1.226 27.540 28.738 0.047 0.000 0.907 8 Q HN 0.300 nan 8.270 nan 0.000 0.439 9 F N 1.909 121.869 119.950 0.018 0.000 2.113 9 F HA -0.148 4.378 4.527 -0.002 0.000 0.297 9 F C 2.152 177.992 175.800 0.067 0.000 1.103 9 F CA 1.442 59.463 58.000 0.034 0.000 1.248 9 F CB -0.132 38.877 39.000 0.016 0.000 0.999 9 F HN 0.064 nan 8.300 nan 0.000 0.475 10 Q N 0.190 119.988 119.800 -0.003 0.000 2.135 10 Q HA -0.266 4.073 4.340 -0.002 0.000 0.204 10 Q C 2.291 178.256 176.000 -0.057 0.000 0.981 10 Q CA 1.982 57.743 55.803 -0.069 0.000 0.856 10 Q CB -0.310 28.457 28.738 0.049 0.000 0.902 10 Q HN 0.441 nan 8.270 nan 0.000 0.425 11 K N 0.839 121.239 120.400 -0.001 0.000 2.057 11 K HA -0.139 4.179 4.320 -0.002 0.000 0.207 11 K C 2.008 178.654 176.600 0.077 0.000 1.049 11 K CA 0.831 57.145 56.287 0.046 0.000 0.931 11 K CB -0.063 32.462 32.500 0.041 0.000 0.714 11 K HN 0.166 nan 8.250 nan 0.000 0.440 12 L N 0.752 121.982 121.223 0.012 0.000 2.017 12 L HA -0.230 4.108 4.340 -0.002 0.000 0.208 12 L C 2.759 179.737 176.870 0.181 0.000 1.073 12 L CA 1.547 56.439 54.840 0.085 0.000 0.745 12 L CB -0.271 41.812 42.059 0.040 0.000 0.894 12 L HN 0.407 nan 8.230 nan 0.000 0.432 13 Q N -0.716 119.014 119.800 -0.116 0.000 2.167 13 Q HA -0.279 4.060 4.340 -0.002 0.000 0.202 13 Q C 2.146 178.214 176.000 0.113 0.000 0.970 13 Q CA 1.545 57.286 55.803 -0.103 0.000 0.855 13 Q CB 0.092 28.587 28.738 -0.406 0.000 0.911 13 Q HN 0.449 nan 8.270 nan 0.000 0.438 14 Q N -1.054 118.814 119.800 0.113 0.000 2.123 14 Q HA -0.179 4.160 4.340 -0.002 0.000 0.199 14 Q C 1.596 177.736 176.000 0.233 0.000 0.966 14 Q CA 1.213 57.096 55.803 0.134 0.000 0.845 14 Q CB -0.237 28.562 28.738 0.101 0.000 0.907 14 Q HN 0.556 nan 8.270 nan 0.000 0.439 15 W N 0.127 121.522 121.300 0.158 0.000 2.355 15 W HA -0.273 4.386 4.660 -0.002 0.000 0.309 15 W C 1.980 178.708 176.519 0.350 0.000 1.206 15 W CA 1.863 59.363 57.345 0.259 0.000 1.284 15 W CB -0.486 29.073 29.460 0.164 0.000 1.145 15 W HN 0.318 nan 8.180 nan 0.000 0.502 16 Y N 1.257 121.900 120.300 0.572 0.000 2.128 16 Y HA -0.271 4.278 4.550 -0.002 0.000 0.284 16 Y C 2.496 178.394 175.900 -0.002 0.000 1.154 16 Y CA 2.524 60.821 58.100 0.328 0.000 1.149 16 Y CB -0.651 37.846 38.460 0.063 0.000 0.976 16 Y HN -0.159 nan 8.280 nan 0.000 0.505 17 R N 0.162 120.672 120.500 0.017 0.000 2.152 17 R HA -0.143 4.196 4.340 -0.002 0.000 0.232 17 R C 1.949 178.093 176.300 -0.260 0.000 1.117 17 R CA 1.709 57.717 56.100 -0.154 0.000 0.981 17 R CB -0.169 30.121 30.300 -0.018 0.000 0.870 17 R HN 0.589 nan 8.270 nan 0.000 0.451 18 E N -1.176 118.858 120.200 -0.278 0.000 2.166 18 E HA -0.055 4.293 4.350 -0.002 0.000 0.192 18 E C 0.572 176.696 176.600 -0.793 0.000 0.967 18 E CA 0.706 56.799 56.400 -0.511 0.000 0.840 18 E CB 0.297 29.648 29.700 -0.580 0.000 0.795 18 E HN 0.516 nan 8.360 nan 0.000 0.470 19 H N -0.660 118.031 119.070 -0.631 0.000 2.674 19 H HA 0.232 4.787 4.556 -0.002 0.000 0.274 19 H C 1.298 176.379 175.328 -0.411 0.000 1.121 19 H CA -0.376 55.283 56.048 -0.647 0.000 1.132 19 H CB 0.397 29.417 29.762 -1.237 0.000 1.606 19 H HN -0.096 nan 8.280 nan 0.000 0.558 20 R N 1.332 121.611 120.500 -0.367 0.000 2.103 20 R HA -0.141 4.197 4.340 -0.002 0.000 0.234 20 R C 1.474 177.696 176.300 -0.130 0.000 1.132 20 R CA 2.058 57.918 56.100 -0.400 0.000 0.925 20 R CB -0.469 29.310 30.300 -0.869 0.000 0.842 20 R HN 0.446 nan 8.270 nan 0.000 0.430 21 S N -0.101 115.508 115.700 -0.152 0.000 2.805 21 S HA -0.054 4.415 4.470 -0.002 0.000 0.230 21 S C 1.310 175.905 174.600 -0.008 0.000 0.968 21 S CA 0.852 59.021 58.200 -0.052 0.000 0.976 21 S CB 0.063 63.218 63.200 -0.075 0.000 0.787 21 S HN 0.507 nan 8.310 nan 0.000 0.533 22 E N 0.471 120.678 120.200 0.012 0.000 2.413 22 E HA 0.204 4.552 4.350 -0.002 0.000 0.203 22 E C -0.183 176.500 176.600 0.138 0.000 0.957 22 E CA -0.192 56.240 56.400 0.054 0.000 0.950 22 E CB 0.204 29.923 29.700 0.031 0.000 0.957 22 E HN 0.559 nan 8.360 nan 0.000 0.497 23 L N 2.813 124.159 121.223 0.205 0.000 2.342 23 L HA 0.247 4.586 4.340 -0.002 0.000 0.285 23 L C -0.088 176.921 176.870 0.232 0.000 1.095 23 L CA -0.188 54.820 54.840 0.279 0.000 0.843 23 L CB 0.361 42.685 42.059 0.441 0.000 1.201 23 L HN 0.072 nan 8.230 nan 0.000 0.445 24 N N 3.870 122.686 118.700 0.192 0.000 2.480 24 N HA 0.247 4.986 4.740 -0.002 0.000 0.289 24 N C 0.704 176.323 175.510 0.182 0.000 1.073 24 N CA -0.470 52.682 53.050 0.170 0.000 0.885 24 N CB 1.768 40.335 38.487 0.134 0.000 1.421 24 N HN 0.516 nan 8.380 nan 0.000 0.503 25 L N 2.685 124.029 121.223 0.202 0.000 1.990 25 L HA -0.177 4.162 4.340 -0.002 0.000 0.213 25 L C 2.599 179.660 176.870 0.318 0.000 1.072 25 L CA 1.392 56.398 54.840 0.277 0.000 0.755 25 L CB -0.242 41.970 42.059 0.255 0.000 0.889 25 L HN 0.541 nan 8.230 nan 0.000 0.432 26 R N -0.186 120.435 120.500 0.201 0.000 2.096 26 R HA -0.179 4.160 4.340 -0.002 0.000 0.240 26 R C 2.469 178.879 176.300 0.183 0.000 1.139 26 R CA 1.681 57.881 56.100 0.166 0.000 0.952 26 R CB -0.279 30.082 30.300 0.101 0.000 0.854 26 R HN 0.407 nan 8.270 nan 0.000 0.436 27 R N 0.252 120.844 120.500 0.153 0.000 2.092 27 R HA -0.046 4.293 4.340 -0.002 0.000 0.231 27 R C 2.438 178.817 176.300 0.132 0.000 1.119 27 R CA 0.909 57.085 56.100 0.128 0.000 0.970 27 R CB -0.295 30.068 30.300 0.106 0.000 0.864 27 R HN 0.212 nan 8.270 nan 0.000 0.440 28 L N -0.417 120.891 121.223 0.142 0.000 2.017 28 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 28 L C 2.123 179.000 176.870 0.011 0.000 1.073 28 L CA 1.479 56.359 54.840 0.066 0.000 0.745 28 L CB -0.358 41.715 42.059 0.023 0.000 0.894 28 L HN 0.098 nan 8.230 nan 0.000 0.432 29 F N 0.229 120.225 119.950 0.076 0.000 2.206 29 F HA -0.187 4.339 4.527 -0.002 0.000 0.298 29 F C 2.142 177.968 175.800 0.044 0.000 1.090 29 F CA 1.389 59.425 58.000 0.060 0.000 1.323 29 F CB -0.348 38.679 39.000 0.045 0.000 1.028 29 F HN 0.089 nan 8.300 nan 0.000 0.492 30 D N -0.184 120.346 120.400 0.216 0.000 2.178 30 D HA -0.128 4.511 4.640 -0.002 0.000 0.201 30 D C 2.124 178.478 176.300 0.090 0.000 0.980 30 D CA 1.245 55.323 54.000 0.130 0.000 0.842 30 D CB -0.204 40.658 40.800 0.103 0.000 0.948 30 D HN 0.228 nan 8.370 nan 0.000 0.472 31 A N -0.286 122.583 122.820 0.082 0.000 2.081 31 A HA 0.037 4.355 4.320 -0.002 0.000 0.214 31 A C 1.013 178.623 177.584 0.044 0.000 1.158 31 A CA 0.314 52.387 52.037 0.060 0.000 0.724 31 A CB 0.136 19.174 19.000 0.063 0.000 0.826 31 A HN 0.101 nan 8.150 nan 0.000 0.463 32 N N 0.130 118.846 118.700 0.028 0.000 2.664 32 N HA 0.129 4.868 4.740 -0.002 0.000 0.257 32 N C 0.488 175.981 175.510 -0.030 0.000 1.108 32 N CA -0.216 52.827 53.050 -0.012 0.000 0.822 32 N CB 0.878 39.347 38.487 -0.030 0.000 1.199 32 N HN 0.369 nan 8.380 nan 0.000 0.529 33 K N 0.360 120.758 120.400 -0.004 0.000 2.442 33 K HA -0.009 4.309 4.320 -0.002 0.000 0.198 33 K C -0.256 176.324 176.600 -0.032 0.000 1.044 33 K CA 1.029 57.327 56.287 0.017 0.000 0.948 33 K CB 0.351 32.862 32.500 0.018 0.000 0.762 33 K HN 0.219 nan 8.250 nan 0.000 0.472 34 D N 1.098 121.397 120.400 -0.169 0.000 2.388 34 D HA 0.053 4.692 4.640 -0.002 0.000 0.221 34 D C 1.191 177.123 176.300 -0.614 0.000 1.133 34 D CA -0.052 53.740 54.000 -0.347 0.000 0.831 34 D CB 0.361 40.889 40.800 -0.453 0.000 0.962 34 D HN 0.268 nan 8.370 nan 0.000 0.502 35 R N -0.037 120.263 120.500 -0.333 0.000 2.091 35 R HA -0.174 4.165 4.340 -0.002 0.000 0.238 35 R C 2.017 178.260 176.300 -0.096 0.000 1.136 35 R CA 1.063 56.997 56.100 -0.278 0.000 0.959 35 R CB -0.236 29.803 30.300 -0.435 0.000 0.856 35 R HN 0.123 nan 8.270 nan 0.000 0.437 36 F N 1.857 121.778 119.950 -0.047 0.000 2.134 36 F HA -0.207 4.318 4.527 -0.002 0.000 0.299 36 F C 1.754 177.511 175.800 -0.072 0.000 1.097 36 F CA 1.659 59.673 58.000 0.024 0.000 1.264 36 F CB -0.312 38.731 39.000 0.073 0.000 1.001 36 F HN 0.065 nan 8.300 nan 0.000 0.479 37 N N -0.110 118.477 118.700 -0.188 0.000 2.142 37 N HA -0.181 4.558 4.740 -0.002 0.000 0.186 37 N C 1.759 177.121 175.510 -0.247 0.000 1.023 37 N CA 1.806 54.712 53.050 -0.240 0.000 0.852 37 N CB -0.881 37.571 38.487 -0.057 0.000 0.998 37 N HN 0.578 nan 8.380 nan 0.000 0.424 38 H N -1.376 117.421 119.070 -0.455 0.000 2.423 38 H HA 0.016 4.571 4.556 -0.002 0.000 0.297 38 H C 0.194 174.935 175.328 -0.979 0.000 1.075 38 H CA 0.585 56.179 56.048 -0.758 0.000 1.342 38 H CB 0.055 29.178 29.762 -1.066 0.000 1.395 38 H HN 0.158 nan 8.280 nan 0.000 0.530 39 F N 1.198 120.952 119.950 -0.326 0.000 2.739 39 F HA 0.257 4.783 4.527 -0.002 0.000 0.345 39 F C -0.117 174.932 175.800 -1.252 0.000 1.373 39 F CA -0.700 56.788 58.000 -0.854 0.000 1.160 39 F CB 0.838 39.376 39.000 -0.771 0.000 1.137 39 F HN -0.051 nan 8.300 nan 0.000 0.524 40 S N 0.301 115.647 115.700 -0.589 0.000 2.550 40 S HA 0.849 5.317 4.470 -0.002 0.000 0.270 40 S C -1.285 173.274 174.600 -0.069 0.000 1.145 40 S CA -0.821 57.155 58.200 -0.374 0.000 0.852 40 S CB 1.906 64.656 63.200 -0.749 0.000 1.119 40 S HN 0.208 nan 8.310 nan 0.000 0.465 41 L N 1.927 123.214 121.223 0.106 0.000 2.362 41 L HA 0.756 5.095 4.340 -0.002 0.000 0.271 41 L C -0.375 176.577 176.870 0.136 0.000 1.002 41 L CA -0.782 54.147 54.840 0.149 0.000 0.818 41 L CB 2.549 44.746 42.059 0.230 0.000 1.298 41 L HN 0.976 nan 8.230 nan 0.000 0.420 42 T N 0.736 115.374 114.554 0.141 0.000 2.815 42 T HA 0.663 5.011 4.350 -0.002 0.000 0.289 42 T C -0.614 174.202 174.700 0.194 0.000 1.000 42 T CA -0.611 61.595 62.100 0.177 0.000 0.958 42 T CB 0.760 69.734 68.868 0.177 0.000 0.944 42 T HN 0.321 nan 8.240 nan 0.000 0.442 43 L N 3.823 125.153 121.223 0.178 0.000 2.296 43 L HA 0.511 4.850 4.340 -0.002 0.000 0.286 43 L C 0.416 177.255 176.870 -0.052 0.000 1.023 43 L CA -0.840 54.093 54.840 0.154 0.000 0.812 43 L CB 1.413 43.571 42.059 0.165 0.000 1.223 43 L HN 0.755 nan 8.230 nan 0.000 0.421 44 N N 1.144 119.770 118.700 -0.123 0.000 2.485 44 N HA 0.125 4.863 4.740 -0.002 0.000 0.243 44 N C 0.813 176.110 175.510 -0.355 0.000 0.987 44 N CA -0.274 52.444 53.050 -0.553 0.000 0.940 44 N CB 1.177 39.379 38.487 -0.476 0.000 1.122 44 N HN 0.731 nan 8.380 nan 0.000 0.509 45 T N 0.697 114.845 114.554 -0.676 0.000 3.100 45 T HA 0.087 4.436 4.350 -0.002 0.000 0.253 45 T C 0.710 175.071 174.700 -0.565 0.000 1.118 45 T CA 0.098 61.583 62.100 -1.026 0.000 1.058 45 T CB -0.039 68.132 68.868 -1.161 0.000 0.953 45 T HN 0.681 nan 8.240 nan 0.000 0.515 46 N N 0.749 119.160 118.700 -0.482 0.000 2.980 46 N HA -0.150 4.589 4.740 -0.002 0.000 0.219 46 N C -0.364 174.677 175.510 -0.783 0.000 0.883 46 N CA 1.590 54.324 53.050 -0.525 0.000 1.018 46 N CB -1.451 36.734 38.487 -0.503 0.000 1.041 46 N HN 0.651 nan 8.380 nan 0.000 0.592 47 H N -0.480 118.310 119.070 -0.466 0.000 2.549 47 H HA 0.567 5.122 4.556 -0.002 0.000 0.253 47 H C 1.143 176.305 175.328 -0.275 0.000 1.170 47 H CA 0.632 56.387 56.048 -0.488 0.000 0.943 47 H CB 0.543 29.662 29.762 -1.070 0.000 1.849 47 H HN 0.452 nan 8.280 nan 0.000 0.603 48 G N 0.570 109.299 108.800 -0.119 0.000 2.402 48 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.666 48 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.666 48 G C -1.338 173.539 174.900 -0.038 0.000 1.402 48 G CA -1.004 44.107 45.100 0.018 0.000 0.920 48 G HN 0.347 nan 8.290 nan 0.000 0.651 49 H N -0.236 118.831 119.070 -0.004 0.000 2.502 49 H HA 0.661 5.215 4.556 -0.002 0.000 0.338 49 H C -0.050 175.322 175.328 0.073 0.000 1.155 49 H CA -0.180 55.873 56.048 0.009 0.000 1.237 49 H CB 1.986 31.767 29.762 0.032 0.000 1.534 49 H HN 0.380 nan 8.280 nan 0.000 0.523 50 I N 3.355 124.030 120.570 0.175 0.000 2.439 50 I HA 0.052 4.221 4.170 -0.002 0.000 0.285 50 I C -0.921 175.322 176.117 0.210 0.000 1.021 50 I CA -0.725 60.698 61.300 0.204 0.000 1.091 50 I CB 1.967 40.044 38.000 0.128 0.000 1.242 50 I HN 0.119 nan 8.210 nan 0.000 0.439 51 L N 8.749 130.110 121.223 0.231 0.000 2.265 51 L HA 0.527 4.866 4.340 -0.002 0.000 0.289 51 L C -0.773 176.244 176.870 0.245 0.000 1.033 51 L CA -0.244 54.731 54.840 0.225 0.000 0.814 51 L CB 1.445 43.644 42.059 0.232 0.000 1.203 51 L HN 0.329 nan 8.230 nan 0.000 0.423 52 V N 4.901 124.954 119.914 0.231 0.000 2.277 52 V HA 0.305 4.424 4.120 -0.002 0.000 0.269 52 V C -0.497 175.768 176.094 0.286 0.000 1.036 52 V CA -0.566 61.894 62.300 0.267 0.000 0.821 52 V CB 0.890 32.859 31.823 0.244 0.000 1.052 52 V HN 0.738 nan 8.190 nan 0.000 0.462 53 D N 4.312 124.882 120.400 0.283 0.000 2.396 53 D HA 0.210 4.849 4.640 -0.002 0.000 0.225 53 D C 0.148 176.609 176.300 0.270 0.000 1.121 53 D CA -0.486 53.648 54.000 0.222 0.000 0.853 53 D CB 0.909 41.913 40.800 0.340 0.000 1.043 53 D HN 0.638 nan 8.370 nan 0.000 0.500 54 Y N 1.476 121.884 120.300 0.180 0.000 2.720 54 Y HA 0.244 4.793 4.550 -0.002 0.000 0.277 54 Y C 1.466 177.469 175.900 0.172 0.000 1.144 54 Y CA -0.307 57.896 58.100 0.172 0.000 1.221 54 Y CB -0.328 38.214 38.460 0.137 0.000 1.163 54 Y HN 0.209 nan 8.280 nan 0.000 0.537 55 S N 0.141 115.868 115.700 0.045 0.000 2.453 55 S HA -0.040 4.429 4.470 -0.002 0.000 0.231 55 S C 1.094 175.878 174.600 0.306 0.000 1.005 55 S CA 0.285 58.566 58.200 0.136 0.000 0.949 55 S CB -0.267 63.117 63.200 0.307 0.000 0.774 55 S HN 0.508 nan 8.310 nan 0.000 0.510 56 K N 1.877 122.480 120.400 0.338 0.000 2.745 56 K HA 0.261 4.580 4.320 -0.002 0.000 0.223 56 K C -0.427 176.313 176.600 0.233 0.000 1.057 56 K CA -0.149 56.335 56.287 0.329 0.000 1.217 56 K CB -0.141 32.438 32.500 0.133 0.000 0.993 56 K HN 0.374 nan 8.250 nan 0.000 0.478 57 N N 0.945 119.771 118.700 0.211 0.000 2.430 57 N HA 0.190 4.928 4.740 -0.002 0.000 0.298 57 N C -0.239 175.395 175.510 0.207 0.000 1.130 57 N CA -0.584 52.623 53.050 0.262 0.000 0.894 57 N CB 1.321 39.987 38.487 0.297 0.000 1.209 57 N HN -0.062 nan 8.380 nan 0.000 0.503 58 L N 2.231 123.660 121.223 0.343 0.000 2.416 58 L HA 0.216 4.555 4.340 -0.002 0.000 0.243 58 L C 0.208 177.291 176.870 0.355 0.000 1.373 58 L CA 0.351 55.410 54.840 0.366 0.000 1.227 58 L CB -1.532 40.805 42.059 0.464 0.000 1.428 58 L HN 0.184 nan 8.230 nan 0.000 0.425 59 V N 0.903 120.832 119.914 0.025 0.000 3.130 59 V HA 0.823 4.942 4.120 -0.002 0.000 0.310 59 V C -0.058 175.839 176.094 -0.328 0.000 1.158 59 V CA -0.247 61.914 62.300 -0.231 0.000 1.029 59 V CB 2.857 34.413 31.823 -0.444 0.000 1.057 59 V HN 0.683 nan 8.190 nan 0.000 0.436 60 T N 0.091 114.464 114.554 -0.302 0.000 2.831 60 T HA 0.516 4.865 4.350 -0.002 0.000 0.287 60 T C 0.475 175.160 174.700 -0.025 0.000 1.070 60 T CA -0.471 61.568 62.100 -0.101 0.000 1.010 60 T CB 1.681 70.558 68.868 0.016 0.000 1.264 60 T HN 0.562 nan 8.240 nan 0.000 0.532 61 E N 0.692 121.004 120.200 0.187 0.000 2.118 61 E HA -0.141 4.208 4.350 -0.002 0.000 0.195 61 E C 1.526 178.077 176.600 -0.082 0.000 0.992 61 E CA 1.415 57.889 56.400 0.123 0.000 0.804 61 E CB -0.292 29.435 29.700 0.046 0.000 0.741 61 E HN 0.619 nan 8.360 nan 0.000 0.458 62 D N 0.368 120.668 120.400 -0.168 0.000 2.117 62 D HA -0.111 4.528 4.640 -0.002 0.000 0.197 62 D C 2.182 178.160 176.300 -0.537 0.000 0.987 62 D CA 0.756 54.569 54.000 -0.312 0.000 0.829 62 D CB -0.212 40.396 40.800 -0.319 0.000 0.961 62 D HN 0.024 nan 8.370 nan 0.000 0.460 63 V N 1.385 120.860 119.914 -0.731 0.000 2.295 63 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 63 V C 2.501 178.221 176.094 -0.624 0.000 1.049 63 V CA 1.252 62.998 62.300 -0.924 0.000 1.024 63 V CB -0.365 30.798 31.823 -1.099 0.000 0.648 63 V HN 0.183 nan 8.190 nan 0.000 0.447 64 M N -0.378 118.977 119.600 -0.409 0.000 2.149 64 M HA -0.164 4.315 4.480 -0.002 0.000 0.261 64 M C 2.249 178.426 176.300 -0.206 0.000 1.064 64 M CA 1.669 56.820 55.300 -0.248 0.000 1.102 64 M CB -1.441 31.150 32.600 -0.015 0.000 1.369 64 M HN 0.348 nan 8.290 nan 0.000 0.408 65 R N 0.178 120.559 120.500 -0.198 0.000 2.073 65 R HA -0.103 4.235 4.340 -0.002 0.000 0.234 65 R C 2.141 178.334 176.300 -0.178 0.000 1.134 65 R CA 1.498 57.502 56.100 -0.160 0.000 0.952 65 R CB -0.103 30.110 30.300 -0.147 0.000 0.850 65 R HN 0.301 nan 8.270 nan 0.000 0.433 66 M N 0.479 119.929 119.600 -0.249 0.000 2.175 66 M HA -0.150 4.328 4.480 -0.002 0.000 0.264 66 M C 2.252 178.445 176.300 -0.177 0.000 1.063 66 M CA 1.432 56.604 55.300 -0.213 0.000 1.119 66 M CB -0.157 32.272 32.600 -0.286 0.000 1.377 66 M HN 0.221 nan 8.290 nan 0.000 0.415 67 L N -0.669 120.412 121.223 -0.236 0.000 2.017 67 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 67 L C 2.433 179.224 176.870 -0.131 0.000 1.073 67 L CA 0.901 55.629 54.840 -0.185 0.000 0.745 67 L CB -0.652 41.253 42.059 -0.258 0.000 0.894 67 L HN 0.106 nan 8.230 nan 0.000 0.432 68 V N -0.303 119.531 119.914 -0.133 0.000 2.407 68 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 68 V C 2.063 178.107 176.094 -0.083 0.000 1.055 68 V CA 1.792 64.031 62.300 -0.101 0.000 1.049 68 V CB -0.545 31.222 31.823 -0.093 0.000 0.662 68 V HN 0.443 nan 8.190 nan 0.000 0.455 69 D N -0.242 120.108 120.400 -0.083 0.000 2.178 69 D HA -0.128 4.511 4.640 -0.002 0.000 0.201 69 D C 2.096 178.370 176.300 -0.043 0.000 0.980 69 D CA 0.932 54.896 54.000 -0.061 0.000 0.842 69 D CB -0.131 40.634 40.800 -0.058 0.000 0.948 69 D HN 0.335 nan 8.370 nan 0.000 0.472 70 L N 0.583 121.782 121.223 -0.040 0.000 2.046 70 L HA -0.163 4.175 4.340 -0.002 0.000 0.208 70 L C 2.233 179.077 176.870 -0.043 0.000 1.077 70 L CA 1.230 56.062 54.840 -0.013 0.000 0.747 70 L CB -0.196 41.873 42.059 0.017 0.000 0.896 70 L HN -0.044 nan 8.230 nan 0.000 0.432 71 A N 0.018 122.800 122.820 -0.065 0.000 1.902 71 A HA -0.237 4.081 4.320 -0.002 0.000 0.217 71 A C 2.229 179.775 177.584 -0.063 0.000 1.181 71 A CA 1.754 53.746 52.037 -0.075 0.000 0.623 71 A CB -0.312 18.643 19.000 -0.075 0.000 0.818 71 A HN 0.411 nan 8.150 nan 0.000 0.443 72 K N -0.589 119.777 120.400 -0.056 0.000 2.025 72 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 72 K C 2.422 178.998 176.600 -0.041 0.000 1.049 72 K CA 1.355 57.611 56.287 -0.051 0.000 0.933 72 K CB -0.287 32.182 32.500 -0.051 0.000 0.714 72 K HN 0.405 nan 8.250 nan 0.000 0.438 73 S N 0.642 116.323 115.700 -0.032 0.000 2.400 73 S HA -0.093 4.376 4.470 -0.002 0.000 0.232 73 S C 1.673 176.258 174.600 -0.024 0.000 1.025 73 S CA 1.057 59.245 58.200 -0.020 0.000 0.993 73 S CB 0.001 63.200 63.200 -0.002 0.000 0.808 73 S HN 0.157 nan 8.310 nan 0.000 0.478 74 R N 0.365 120.842 120.500 -0.039 0.000 2.310 74 R HA 0.196 4.534 4.340 -0.002 0.000 0.202 74 R C 1.410 177.681 176.300 -0.049 0.000 0.933 74 R CA 0.613 56.683 56.100 -0.049 0.000 1.054 74 R CB -0.979 29.273 30.300 -0.080 0.000 0.985 74 R HN 0.501 nan 8.270 nan 0.000 0.489 75 G N 1.036 109.809 108.800 -0.044 0.000 2.246 75 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.273 75 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.273 75 G C 0.890 175.766 174.900 -0.041 0.000 1.055 75 G CA 0.371 45.448 45.100 -0.038 0.000 0.851 75 G HN 0.198 nan 8.290 nan 0.000 0.500 76 V N -0.265 119.616 119.914 -0.055 0.000 2.332 76 V HA -0.201 3.917 4.120 -0.002 0.000 0.248 76 V C 2.641 178.728 176.094 -0.012 0.000 1.055 76 V CA 2.905 65.175 62.300 -0.051 0.000 1.038 76 V CB -0.386 31.408 31.823 -0.048 0.000 0.651 76 V HN 0.703 nan 8.190 nan 0.000 0.450 77 E N 0.162 120.331 120.200 -0.051 0.000 2.072 77 E HA -0.164 4.185 4.350 -0.002 0.000 0.191 77 E C 2.332 178.895 176.600 -0.063 0.000 0.985 77 E CA 1.230 57.572 56.400 -0.096 0.000 0.801 77 E CB -0.358 29.266 29.700 -0.127 0.000 0.750 77 E HN 0.602 nan 8.360 nan 0.000 0.452 78 A N 1.700 124.499 122.820 -0.035 0.000 1.877 78 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 78 A C 2.439 180.048 177.584 0.043 0.000 1.186 78 A CA 1.777 53.805 52.037 -0.014 0.000 0.620 78 A CB -0.758 18.234 19.000 -0.013 0.000 0.822 78 A HN 0.294 nan 8.150 nan 0.000 0.443 79 A N -0.347 122.526 122.820 0.087 0.000 1.940 79 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 79 A C 2.263 180.078 177.584 0.384 0.000 1.176 79 A CA 1.840 54.004 52.037 0.212 0.000 0.631 79 A CB -0.542 18.555 19.000 0.163 0.000 0.814 79 A HN 0.583 nan 8.150 nan 0.000 0.446 80 R N -0.500 120.209 120.500 0.347 0.000 2.073 80 R HA -0.169 4.169 4.340 -0.002 0.000 0.234 80 R C 1.849 178.238 176.300 0.149 0.000 1.134 80 R CA 1.727 58.020 56.100 0.321 0.000 0.952 80 R CB -0.247 30.016 30.300 -0.062 0.000 0.850 80 R HN 0.429 nan 8.270 nan 0.000 0.433 81 E N 0.615 120.819 120.200 0.006 0.000 2.077 81 E HA -0.182 4.166 4.350 -0.002 0.000 0.193 81 E C 2.095 178.717 176.600 0.036 0.000 0.989 81 E CA 1.139 57.519 56.400 -0.034 0.000 0.800 81 E CB -0.247 29.404 29.700 -0.082 0.000 0.746 81 E HN 0.384 nan 8.360 nan 0.000 0.452 82 R N 0.057 120.591 120.500 0.057 0.000 2.096 82 R HA -0.063 4.276 4.340 -0.002 0.000 0.235 82 R C 2.453 178.760 176.300 0.012 0.000 1.127 82 R CA 1.475 57.601 56.100 0.043 0.000 0.968 82 R CB -0.306 30.041 30.300 0.078 0.000 0.861 82 R HN 0.216 nan 8.270 nan 0.000 0.440 83 M N -0.123 119.493 119.600 0.027 0.000 2.059 83 M HA -0.175 4.304 4.480 -0.002 0.000 0.259 83 M C 1.431 177.589 176.300 -0.235 0.000 1.072 83 M CA 1.877 57.072 55.300 -0.175 0.000 1.117 83 M CB -0.130 32.241 32.600 -0.381 0.000 1.320 83 M HN 0.016 nan 8.290 nan 0.000 0.408 84 F N 0.973 120.774 119.950 -0.248 0.000 2.333 84 F HA -0.132 4.394 4.527 -0.002 0.000 0.300 84 F C 1.895 177.568 175.800 -0.212 0.000 1.083 84 F CA 1.008 58.865 58.000 -0.239 0.000 1.395 84 F CB -0.684 38.185 39.000 -0.218 0.000 1.056 84 F HN 0.330 nan 8.300 nan 0.000 0.529 85 N N -0.198 118.497 118.700 -0.008 0.000 2.461 85 N HA 0.072 4.811 4.740 -0.002 0.000 0.188 85 N C 1.678 177.114 175.510 -0.123 0.000 1.134 85 N CA 1.004 54.017 53.050 -0.062 0.000 0.878 85 N CB 0.148 38.608 38.487 -0.045 0.000 0.972 85 N HN 0.310 nan 8.380 nan 0.000 0.456 86 G N 0.902 109.593 108.800 -0.181 0.000 2.136 86 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.242 86 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.242 86 G C -0.142 174.666 174.900 -0.154 0.000 0.989 86 G CA -0.103 44.857 45.100 -0.234 0.000 0.682 86 G HN 0.399 nan 8.290 nan 0.000 0.522 87 E N -0.161 119.981 120.200 -0.097 0.000 2.373 87 E HA 0.409 4.758 4.350 -0.002 0.000 0.263 87 E C 0.222 176.811 176.600 -0.018 0.000 1.073 87 E CA -0.436 55.941 56.400 -0.040 0.000 0.894 87 E CB 0.415 30.111 29.700 -0.007 0.000 1.008 87 E HN 0.083 nan 8.360 nan 0.000 0.420 88 K N 2.298 122.715 120.400 0.029 0.000 2.408 88 K HA 0.039 4.358 4.320 -0.002 0.000 0.231 88 K C 0.855 177.534 176.600 0.132 0.000 1.261 88 K CA 0.104 56.435 56.287 0.072 0.000 1.193 88 K CB -0.754 31.804 32.500 0.096 0.000 1.431 88 K HN 0.445 nan 8.250 nan 0.000 0.243 89 I N -2.594 118.046 120.570 0.117 0.000 3.001 89 I HA -0.106 4.063 4.170 -0.002 0.000 0.268 89 I C 0.465 176.778 176.117 0.327 0.000 1.267 89 I CA 0.616 62.059 61.300 0.238 0.000 1.472 89 I CB -0.092 38.045 38.000 0.227 0.000 1.089 89 I HN 0.292 nan 8.210 nan 0.000 0.468 90 N N 1.323 120.142 118.700 0.198 0.000 2.968 90 N HA 0.036 4.774 4.740 -0.002 0.000 0.271 90 N C 1.092 176.691 175.510 0.148 0.000 1.174 90 N CA -0.435 52.714 53.050 0.164 0.000 1.096 90 N CB 0.186 38.762 38.487 0.148 0.000 1.403 90 N HN 0.459 nan 8.380 nan 0.000 0.522 91 Y N 0.743 121.165 120.300 0.203 0.000 2.274 91 Y HA -0.136 4.412 4.550 -0.002 0.000 0.290 91 Y C 2.484 178.496 175.900 0.188 0.000 1.145 91 Y CA 1.275 59.476 58.100 0.168 0.000 1.203 91 Y CB -1.087 37.458 38.460 0.141 0.000 0.984 91 Y HN 0.311 nan 8.280 nan 0.000 0.533 92 T N -1.798 112.795 114.554 0.065 0.000 2.867 92 T HA -0.116 4.232 4.350 -0.002 0.000 0.268 92 T C 1.250 176.154 174.700 0.340 0.000 1.057 92 T CA 1.505 63.757 62.100 0.252 0.000 1.136 92 T CB -0.347 68.742 68.868 0.368 0.000 0.874 92 T HN 0.626 nan 8.240 nan 0.000 0.466 93 E N 0.755 121.121 120.200 0.277 0.000 2.481 93 E HA 0.348 4.696 4.350 -0.002 0.000 0.198 93 E C 1.132 177.849 176.600 0.196 0.000 1.027 93 E CA -0.037 56.521 56.400 0.264 0.000 0.900 93 E CB 0.230 30.029 29.700 0.165 0.000 0.993 93 E HN 0.616 nan 8.360 nan 0.000 0.482 94 G N 2.709 111.622 108.800 0.189 0.000 2.314 94 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.292 94 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.292 94 G C -0.163 174.824 174.900 0.145 0.000 1.059 94 G CA 0.481 45.680 45.100 0.165 0.000 0.982 94 G HN 0.114 nan 8.290 nan 0.000 0.505 95 R N -0.790 119.797 120.500 0.145 0.000 2.867 95 R HA 0.807 5.146 4.340 -0.002 0.000 0.268 95 R C 0.355 176.724 176.300 0.116 0.000 1.014 95 R CA -0.430 55.758 56.100 0.146 0.000 0.946 95 R CB 1.455 31.854 30.300 0.164 0.000 1.208 95 R HN 0.554 nan 8.270 nan 0.000 0.477 96 A N 0.859 123.750 122.820 0.120 0.000 2.272 96 A HA 0.525 4.844 4.320 -0.002 0.000 0.275 96 A C -0.403 177.189 177.584 0.013 0.000 1.096 96 A CA -0.395 51.650 52.037 0.013 0.000 0.822 96 A CB 0.768 19.715 19.000 -0.089 0.000 1.088 96 A HN 0.332 nan 8.150 nan 0.000 0.495 97 V N 1.243 121.047 119.914 -0.183 0.000 2.385 97 V HA 0.291 4.410 4.120 -0.002 0.000 0.277 97 V C -0.518 175.326 176.094 -0.415 0.000 1.012 97 V CA 0.142 62.248 62.300 -0.323 0.000 0.832 97 V CB 0.597 31.916 31.823 -0.840 0.000 1.028 97 V HN 0.677 nan 8.190 nan 0.000 0.436 98 L N 4.746 125.875 121.223 -0.158 0.000 2.960 98 L HA 0.327 4.665 4.340 -0.002 0.000 0.274 98 L C 1.418 178.251 176.870 -0.062 0.000 1.327 98 L CA -0.267 54.377 54.840 -0.326 0.000 0.860 98 L CB 0.095 41.754 42.059 -0.668 0.000 1.239 98 L HN 0.864 nan 8.230 nan 0.000 0.551 99 H N -1.955 117.111 119.070 -0.007 0.000 2.491 99 H HA -0.093 4.461 4.556 -0.002 0.000 0.290 99 H C 1.922 177.189 175.328 -0.102 0.000 1.050 99 H CA 1.147 57.253 56.048 0.097 0.000 1.309 99 H CB -0.342 29.515 29.762 0.158 0.000 1.392 99 H HN 0.327 nan 8.280 nan 0.000 0.554 100 V N -1.306 118.329 119.914 -0.466 0.000 2.626 100 V HA -0.008 4.111 4.120 -0.002 0.000 0.252 100 V C 2.480 178.433 176.094 -0.235 0.000 1.067 100 V CA 1.156 63.217 62.300 -0.400 0.000 1.081 100 V CB -0.943 30.443 31.823 -0.729 0.000 0.686 100 V HN 0.567 nan 8.190 nan 0.000 0.468 101 A N 0.700 123.383 122.820 -0.230 0.000 1.968 101 A HA 0.100 4.418 4.320 -0.002 0.000 0.217 101 A C 2.179 179.761 177.584 -0.004 0.000 1.169 101 A CA 1.611 53.543 52.037 -0.174 0.000 0.638 101 A CB -0.578 18.201 19.000 -0.369 0.000 0.812 101 A HN 0.568 nan 8.150 nan 0.000 0.446 102 L N -0.222 121.088 121.223 0.144 0.000 2.127 102 L HA -0.160 4.179 4.340 -0.002 0.000 0.211 102 L C 2.346 179.293 176.870 0.129 0.000 1.089 102 L CA 1.594 56.594 54.840 0.267 0.000 0.757 102 L CB -0.346 41.959 42.059 0.411 0.000 0.899 102 L HN 0.549 nan 8.230 nan 0.000 0.434 103 R N -0.576 119.913 120.500 -0.018 0.000 2.586 103 R HA 0.092 4.431 4.340 -0.002 0.000 0.336 103 R C 0.110 176.287 176.300 -0.204 0.000 1.060 103 R CA -0.215 55.822 56.100 -0.106 0.000 1.079 103 R CB -0.756 29.416 30.300 -0.214 0.000 1.317 103 R HN 0.046 nan 8.270 nan 0.000 0.568 104 N N 2.315 120.898 118.700 -0.195 0.000 2.605 104 N HA 0.005 4.744 4.740 -0.002 0.000 0.282 104 N C 0.605 175.835 175.510 -0.468 0.000 1.206 104 N CA -0.180 52.662 53.050 -0.348 0.000 1.074 104 N CB 0.540 38.945 38.487 -0.137 0.000 1.434 104 N HN 0.057 nan 8.380 nan 0.000 0.506 105 R N 1.021 121.016 120.500 -0.842 0.000 2.152 105 R HA -0.023 4.316 4.340 -0.002 0.000 0.232 105 R C 1.191 177.360 176.300 -0.218 0.000 1.117 105 R CA 0.631 56.487 56.100 -0.406 0.000 0.981 105 R CB -0.747 29.395 30.300 -0.264 0.000 0.870 105 R HN 0.407 nan 8.270 nan 0.000 0.451 106 S N 1.238 116.805 115.700 -0.223 0.000 2.481 106 S HA -0.033 4.435 4.470 -0.002 0.000 0.231 106 S C 0.393 174.980 174.600 -0.021 0.000 0.996 106 S CA 0.210 58.410 58.200 0.000 0.000 0.942 106 S CB -0.149 63.125 63.200 0.124 0.000 0.768 106 S HN 0.328 nan 8.310 nan 0.000 0.520 107 N N 0.942 119.604 118.700 -0.063 0.000 2.708 107 N HA -0.128 4.611 4.740 -0.002 0.000 0.251 107 N C -0.573 174.918 175.510 -0.032 0.000 1.123 107 N CA 0.918 53.943 53.050 -0.042 0.000 0.739 107 N CB -2.004 36.472 38.487 -0.018 0.000 1.113 107 N HN 0.322 nan 8.380 nan 0.000 0.561 108 T N 2.716 117.256 114.554 -0.023 0.000 2.888 108 T HA 0.161 4.509 4.350 -0.002 0.000 0.301 108 T C -1.878 172.794 174.700 -0.047 0.000 1.001 108 T CA -0.509 61.577 62.100 -0.023 0.000 1.147 108 T CB 0.999 69.862 68.868 -0.008 0.000 0.931 108 T HN 0.099 nan 8.240 nan 0.000 0.541 109 P HA 0.164 nan 4.420 nan 0.000 0.264 109 P C -0.772 176.470 177.300 -0.097 0.000 1.183 109 P CA 0.171 63.226 63.100 -0.075 0.000 0.763 109 P CB 0.480 32.143 31.700 -0.062 0.000 0.807 110 I N 3.565 124.050 120.570 -0.142 0.000 2.468 110 I HA 0.258 4.427 4.170 -0.002 0.000 0.284 110 I C 0.272 176.258 176.117 -0.219 0.000 1.038 110 I CA -0.834 60.353 61.300 -0.188 0.000 1.083 110 I CB 1.481 39.326 38.000 -0.258 0.000 1.223 110 I HN 0.113 nan 8.210 nan 0.000 0.443 111 L N 6.645 127.763 121.223 -0.176 0.000 2.350 111 L HA 0.542 4.881 4.340 -0.002 0.000 0.275 111 L C -0.463 176.294 176.870 -0.187 0.000 1.099 111 L CA -0.752 53.993 54.840 -0.159 0.000 0.808 111 L CB 1.527 43.523 42.059 -0.104 0.000 1.149 111 L HN 0.270 nan 8.230 nan 0.000 0.442 112 V N 2.156 121.969 119.914 -0.169 0.000 2.462 112 V HA 0.218 4.337 4.120 -0.002 0.000 0.288 112 V C -0.643 175.415 176.094 -0.060 0.000 1.020 112 V CA -0.515 61.697 62.300 -0.145 0.000 0.857 112 V CB 1.348 33.047 31.823 -0.206 0.000 1.013 112 V HN 0.843 nan 8.190 nan 0.000 0.431 113 D N 4.152 124.531 120.400 -0.035 0.000 2.746 113 D HA -0.175 4.463 4.640 -0.002 0.000 0.236 113 D C 1.322 177.612 176.300 -0.017 0.000 1.129 113 D CA 1.750 55.745 54.000 -0.009 0.000 0.691 113 D CB -1.086 39.725 40.800 0.018 0.000 1.077 113 D HN 1.445 nan 8.370 nan 0.000 0.432 114 G N -0.155 108.625 108.800 -0.034 0.000 2.155 114 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.257 114 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.257 114 G C 0.272 175.149 174.900 -0.039 0.000 0.983 114 G CA 0.931 46.011 45.100 -0.034 0.000 0.676 114 G HN 0.636 nan 8.290 nan 0.000 0.528 115 K N 0.386 120.756 120.400 -0.050 0.000 2.397 115 K HA 0.445 4.763 4.320 -0.002 0.000 0.253 115 K C -0.900 175.648 176.600 -0.086 0.000 0.932 115 K CA -0.901 55.355 56.287 -0.051 0.000 0.795 115 K CB 1.160 33.643 32.500 -0.028 0.000 1.159 115 K HN 0.018 nan 8.250 nan 0.000 0.424 116 D N 2.961 123.311 120.400 -0.084 0.000 2.458 116 D HA -0.027 4.611 4.640 -0.002 0.000 0.243 116 D C 0.615 176.832 176.300 -0.138 0.000 1.146 116 D CA 0.133 54.066 54.000 -0.113 0.000 0.877 116 D CB 1.383 42.132 40.800 -0.084 0.000 1.176 116 D HN 0.251 nan 8.370 nan 0.000 0.461 117 V N 4.509 124.295 119.914 -0.214 0.000 3.052 117 V HA -0.139 3.979 4.120 -0.002 0.000 0.254 117 V C 2.064 178.025 176.094 -0.221 0.000 1.100 117 V CA 0.658 62.796 62.300 -0.271 0.000 1.112 117 V CB -0.282 31.234 31.823 -0.511 0.000 0.738 117 V HN 0.636 nan 8.190 nan 0.000 0.469 118 M N -0.032 119.470 119.600 -0.162 0.000 2.106 118 M HA -0.119 4.359 4.480 -0.002 0.000 0.259 118 M C 0.023 176.299 176.300 -0.041 0.000 1.068 118 M CA 2.045 57.289 55.300 -0.093 0.000 1.100 118 M CB -2.646 29.910 32.600 -0.073 0.000 1.351 118 M HN 0.244 nan 8.290 nan 0.000 0.404 119 P HA -0.152 nan 4.420 nan 0.000 0.216 119 P C 1.467 178.791 177.300 0.039 0.000 1.153 119 P CA 1.200 64.304 63.100 0.007 0.000 0.858 119 P CB -0.094 31.607 31.700 0.001 0.000 0.789 120 E N -0.629 119.572 120.200 0.002 0.000 2.072 120 E HA -0.092 4.256 4.350 -0.002 0.000 0.191 120 E C 2.162 178.870 176.600 0.180 0.000 0.985 120 E CA 0.858 57.307 56.400 0.081 0.000 0.801 120 E CB -1.150 28.525 29.700 -0.042 0.000 0.750 120 E HN 0.083 nan 8.360 nan 0.000 0.452 121 V N 2.676 122.596 119.914 0.011 0.000 2.287 121 V HA -0.260 3.858 4.120 -0.002 0.000 0.248 121 V C 1.940 178.210 176.094 0.294 0.000 1.053 121 V CA 1.828 64.256 62.300 0.214 0.000 1.027 121 V CB -0.502 31.392 31.823 0.119 0.000 0.646 121 V HN 0.230 nan 8.190 nan 0.000 0.447 122 N N -0.151 118.660 118.700 0.185 0.000 2.309 122 N HA -0.145 4.593 4.740 -0.002 0.000 0.182 122 N C 1.821 177.447 175.510 0.194 0.000 1.018 122 N CA 1.097 54.259 53.050 0.186 0.000 0.876 122 N CB -0.255 38.304 38.487 0.121 0.000 0.972 122 N HN 0.528 nan 8.380 nan 0.000 0.434 123 K N 1.103 121.615 120.400 0.187 0.000 2.026 123 K HA -0.053 4.266 4.320 -0.002 0.000 0.208 123 K C 1.775 178.493 176.600 0.196 0.000 1.048 123 K CA 0.932 57.318 56.287 0.165 0.000 0.929 123 K CB 0.077 32.670 32.500 0.156 0.000 0.713 123 K HN -0.126 nan 8.250 nan 0.000 0.439 124 V N 1.787 121.876 119.914 0.291 0.000 2.343 124 V HA -0.244 3.875 4.120 -0.002 0.000 0.247 124 V C 2.336 178.625 176.094 0.326 0.000 1.051 124 V CA 1.516 64.000 62.300 0.307 0.000 1.036 124 V CB -0.367 31.693 31.823 0.395 0.000 0.654 124 V HN 0.324 nan 8.190 nan 0.000 0.451 125 L N -0.199 121.240 121.223 0.360 0.000 2.046 125 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 125 L C 2.422 179.413 176.870 0.202 0.000 1.077 125 L CA 1.623 56.720 54.840 0.428 0.000 0.747 125 L CB -0.722 41.640 42.059 0.506 0.000 0.896 125 L HN 0.356 nan 8.230 nan 0.000 0.432 126 D N -0.075 120.408 120.400 0.138 0.000 2.144 126 D HA -0.212 4.427 4.640 -0.002 0.000 0.199 126 D C 2.090 178.388 176.300 -0.004 0.000 0.984 126 D CA 1.150 55.160 54.000 0.016 0.000 0.834 126 D CB -0.039 40.795 40.800 0.056 0.000 0.955 126 D HN 0.255 nan 8.370 nan 0.000 0.465 127 K N 0.163 120.617 120.400 0.089 0.000 2.097 127 K HA -0.071 4.247 4.320 -0.002 0.000 0.205 127 K C 2.178 178.947 176.600 0.281 0.000 1.050 127 K CA 0.731 57.095 56.287 0.128 0.000 0.938 127 K CB 0.021 32.551 32.500 0.051 0.000 0.718 127 K HN 0.060 nan 8.250 nan 0.000 0.442 128 M N 0.578 120.332 119.600 0.258 0.000 2.099 128 M HA -0.158 4.320 4.480 -0.002 0.000 0.262 128 M C 2.334 178.564 176.300 -0.117 0.000 1.067 128 M CA 1.600 56.995 55.300 0.158 0.000 1.124 128 M CB -0.238 32.478 32.600 0.193 0.000 1.353 128 M HN 0.071 nan 8.290 nan 0.000 0.410 129 K N 0.007 120.016 120.400 -0.651 0.000 2.032 129 K HA -0.201 4.118 4.320 -0.002 0.000 0.209 129 K C 2.217 178.640 176.600 -0.295 0.000 1.048 129 K CA 1.951 57.644 56.287 -0.990 0.000 0.927 129 K CB -0.213 31.533 32.500 -1.258 0.000 0.712 129 K HN 0.201 nan 8.250 nan 0.000 0.441 130 S N -0.195 115.430 115.700 -0.126 0.000 2.356 130 S HA -0.187 4.281 4.470 -0.002 0.000 0.223 130 S C 1.828 176.476 174.600 0.080 0.000 1.032 130 S CA 1.236 59.439 58.200 0.006 0.000 1.005 130 S CB -0.519 62.716 63.200 0.058 0.000 0.867 130 S HN 0.462 nan 8.310 nan 0.000 0.449 131 F N 1.712 121.663 119.950 0.003 0.000 2.134 131 F HA -0.062 4.463 4.527 -0.002 0.000 0.299 131 F C 2.525 178.271 175.800 -0.091 0.000 1.097 131 F CA 1.379 59.375 58.000 -0.008 0.000 1.264 131 F CB -0.907 38.139 39.000 0.076 0.000 1.001 131 F HN 0.329 nan 8.300 nan 0.000 0.479 132 C N 0.220 119.487 119.300 -0.055 0.000 2.429 132 C HA -0.204 4.255 4.460 -0.002 0.000 0.277 132 C C 2.792 177.702 174.990 -0.134 0.000 1.262 132 C CA 1.393 60.335 59.018 -0.126 0.000 1.733 132 C CB -1.326 26.428 27.740 0.023 0.000 2.010 132 C HN 0.623 nan 8.230 nan 0.000 0.483 133 Q N 0.644 120.397 119.800 -0.077 0.000 2.061 133 Q HA -0.222 4.117 4.340 -0.002 0.000 0.204 133 Q C 2.406 178.367 176.000 -0.065 0.000 0.984 133 Q CA 1.694 57.470 55.803 -0.045 0.000 0.846 133 Q CB -0.149 28.577 28.738 -0.020 0.000 0.902 133 Q HN 0.620 nan 8.270 nan 0.000 0.421 134 R N -0.594 119.851 120.500 -0.091 0.000 2.075 134 R HA -0.086 4.253 4.340 -0.002 0.000 0.232 134 R C 2.357 178.600 176.300 -0.095 0.000 1.126 134 R CA 1.386 57.454 56.100 -0.053 0.000 0.963 134 R CB -0.140 30.175 30.300 0.025 0.000 0.858 134 R HN 0.167 nan 8.270 nan 0.000 0.435 135 V N 1.273 121.001 119.914 -0.311 0.000 2.358 135 V HA -0.211 3.908 4.120 -0.002 0.000 0.246 135 V C 2.265 178.275 176.094 -0.140 0.000 1.047 135 V CA 1.650 63.765 62.300 -0.309 0.000 1.035 135 V CB -0.447 31.007 31.823 -0.614 0.000 0.658 135 V HN 0.311 nan 8.190 nan 0.000 0.452 136 R N 0.907 121.335 120.500 -0.120 0.000 2.115 136 R HA -0.063 4.275 4.340 -0.002 0.000 0.226 136 R C 2.466 178.752 176.300 -0.023 0.000 1.100 136 R CA 1.521 57.589 56.100 -0.054 0.000 0.980 136 R CB -0.695 29.584 30.300 -0.035 0.000 0.875 136 R HN 0.682 nan 8.270 nan 0.000 0.445 137 S N -0.357 115.332 115.700 -0.020 0.000 2.489 137 S HA 0.044 4.513 4.470 -0.002 0.000 0.228 137 S C 1.519 176.124 174.600 0.009 0.000 0.995 137 S CA 0.739 58.939 58.200 -0.000 0.000 0.934 137 S CB 0.213 63.416 63.200 0.004 0.000 0.771 137 S HN 0.527 nan 8.310 nan 0.000 0.522 138 G N 0.891 109.699 108.800 0.014 0.000 2.157 138 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.239 138 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.239 138 G C 0.456 175.380 174.900 0.040 0.000 0.982 138 G CA 0.339 45.457 45.100 0.029 0.000 0.650 138 G HN 0.495 nan 8.290 nan 0.000 0.527 139 D N -1.053 119.375 120.400 0.047 0.000 2.183 139 D HA -0.018 4.621 4.640 -0.002 0.000 0.203 139 D C 0.908 177.254 176.300 0.076 0.000 0.969 139 D CA 0.468 54.497 54.000 0.049 0.000 0.842 139 D CB 0.066 40.896 40.800 0.050 0.000 0.957 139 D HN 0.517 nan 8.370 nan 0.000 0.484 140 W N 2.884 124.131 121.300 -0.089 0.000 2.358 140 W HA 0.223 4.882 4.660 -0.002 0.000 0.307 140 W C -0.360 176.112 176.519 -0.078 0.000 1.203 140 W CA -0.175 57.114 57.345 -0.093 0.000 1.279 140 W CB 0.328 29.679 29.460 -0.181 0.000 1.264 140 W HN -0.270 nan 8.180 nan 0.000 0.474 141 K N 3.682 123.941 120.400 -0.236 0.000 2.281 141 K HA 0.571 4.889 4.320 -0.002 0.000 0.242 141 K C 0.525 177.014 176.600 -0.185 0.000 0.971 141 K CA -0.833 55.386 56.287 -0.113 0.000 0.834 141 K CB 1.851 34.302 32.500 -0.081 0.000 1.181 141 K HN 0.548 nan 8.250 nan 0.000 0.435 142 G N 0.304 109.095 108.800 -0.015 0.000 2.611 142 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.273 142 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.273 142 G C 0.511 175.555 174.900 0.240 0.000 1.305 142 G CA -0.034 45.117 45.100 0.085 0.000 1.010 142 G HN 0.819 nan 8.290 nan 0.000 0.509 143 Y N -1.807 118.833 120.300 0.566 0.000 2.574 143 Y HA 0.039 4.588 4.550 -0.002 0.000 0.294 143 Y C 2.006 178.001 175.900 0.158 0.000 1.142 143 Y CA 1.257 59.549 58.100 0.319 0.000 1.314 143 Y CB -0.561 38.134 38.460 0.392 0.000 0.991 143 Y HN 0.316 nan 8.280 nan 0.000 0.555 144 T N -3.822 110.484 114.554 -0.414 0.000 3.174 144 T HA 0.510 4.858 4.350 -0.002 0.000 0.269 144 T C 1.420 176.028 174.700 -0.154 0.000 1.017 144 T CA 0.023 61.897 62.100 -0.377 0.000 0.899 144 T CB -0.149 68.409 68.868 -0.517 0.000 1.077 144 T HN 0.800 nan 8.240 nan 0.000 0.552 145 G N 1.547 110.298 108.800 -0.081 0.000 2.143 145 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.249 145 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.249 145 G C -0.078 174.804 174.900 -0.029 0.000 0.981 145 G CA 0.085 45.155 45.100 -0.049 0.000 0.665 145 G HN 0.659 nan 8.290 nan 0.000 0.528 146 K N 0.894 121.286 120.400 -0.013 0.000 2.095 146 K HA 0.579 4.898 4.320 -0.002 0.000 0.252 146 K C 1.010 177.639 176.600 0.049 0.000 0.977 146 K CA 0.012 56.309 56.287 0.016 0.000 0.900 146 K CB 0.982 33.495 32.500 0.021 0.000 1.060 146 K HN 0.298 nan 8.250 nan 0.000 0.449 147 T N -1.385 113.199 114.554 0.050 0.000 2.868 147 T HA 0.258 4.607 4.350 -0.002 0.000 0.292 147 T C 0.579 175.330 174.700 0.086 0.000 1.028 147 T CA -0.820 61.320 62.100 0.066 0.000 1.059 147 T CB 0.406 69.302 68.868 0.046 0.000 0.991 147 T HN 0.205 nan 8.240 nan 0.000 0.531 148 I N 3.229 123.853 120.570 0.089 0.000 2.452 148 I HA 0.142 4.311 4.170 -0.002 0.000 0.287 148 I C 1.770 177.914 176.117 0.045 0.000 1.079 148 I CA -0.049 61.293 61.300 0.071 0.000 1.387 148 I CB 0.476 38.492 38.000 0.028 0.000 1.404 148 I HN 1.079 nan 8.210 nan 0.000 0.522 149 T N 1.107 115.695 114.554 0.058 0.000 3.015 149 T HA 0.198 4.547 4.350 -0.002 0.000 0.250 149 T C 0.253 175.000 174.700 0.078 0.000 1.057 149 T CA -0.062 62.078 62.100 0.066 0.000 1.066 149 T CB 0.122 69.039 68.868 0.081 0.000 0.959 149 T HN 0.467 nan 8.240 nan 0.000 0.488 150 D N 0.323 120.750 120.400 0.045 0.000 2.780 150 D HA 0.621 5.260 4.640 -0.002 0.000 0.242 150 D C -1.543 174.699 176.300 -0.096 0.000 1.135 150 D CA -0.519 53.510 54.000 0.049 0.000 0.859 150 D CB 2.730 43.550 40.800 0.034 0.000 1.530 150 D HN 0.018 nan 8.370 nan 0.000 0.493 151 V N 2.576 122.445 119.914 -0.075 0.000 2.448 151 V HA 0.483 4.601 4.120 -0.002 0.000 0.295 151 V C -0.700 175.246 176.094 -0.246 0.000 1.025 151 V CA -0.672 61.503 62.300 -0.208 0.000 0.859 151 V CB 1.313 33.031 31.823 -0.175 0.000 0.988 151 V HN 0.431 nan 8.190 nan 0.000 0.431 152 I N 4.737 125.058 120.570 -0.415 0.000 2.382 152 I HA 0.369 4.538 4.170 -0.002 0.000 0.286 152 I C 0.193 176.158 176.117 -0.252 0.000 1.002 152 I CA -0.096 60.988 61.300 -0.359 0.000 1.135 152 I CB 1.355 39.060 38.000 -0.491 0.000 1.288 152 I HN 0.517 nan 8.210 nan 0.000 0.448 153 N N 7.483 125.980 118.700 -0.338 0.000 2.434 153 N HA 0.453 5.192 4.740 -0.002 0.000 0.272 153 N C -1.131 174.324 175.510 -0.092 0.000 1.040 153 N CA -0.277 52.638 53.050 -0.225 0.000 0.956 153 N CB 1.061 39.361 38.487 -0.313 0.000 1.108 153 N HN 0.484 nan 8.380 nan 0.000 0.481 154 I N 2.618 123.174 120.570 -0.024 0.000 2.382 154 I HA 0.497 4.666 4.170 -0.002 0.000 0.286 154 I C 0.601 176.708 176.117 -0.017 0.000 1.002 154 I CA -0.586 60.705 61.300 -0.016 0.000 1.135 154 I CB 1.684 39.686 38.000 0.004 0.000 1.288 154 I HN 0.538 nan 8.210 nan 0.000 0.448 155 G N 6.389 115.184 108.800 -0.010 0.000 2.495 155 G HA2 0.655 4.614 3.960 -0.002 0.000 0.294 155 G HA3 0.655 4.614 3.960 -0.002 0.000 0.294 155 G C -1.470 173.428 174.900 -0.005 0.000 1.397 155 G CA -0.649 44.443 45.100 -0.013 0.000 0.790 155 G HN 0.636 nan 8.290 nan 0.000 0.486 156 I N -2.266 118.295 120.570 -0.015 0.000 3.108 156 I HA 0.875 5.044 4.170 -0.002 0.000 0.312 156 I C 1.117 177.214 176.117 -0.033 0.000 1.095 156 I CA -0.282 61.010 61.300 -0.014 0.000 1.000 156 I CB 1.747 39.738 38.000 -0.016 0.000 1.229 156 I HN 1.776 nan 8.210 nan 0.000 0.454 157 G N 2.336 111.111 108.800 -0.043 0.000 2.685 157 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.329 157 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.329 157 G C 0.913 175.754 174.900 -0.098 0.000 1.271 157 G CA 0.942 45.996 45.100 -0.076 0.000 1.003 157 G HN 1.492 nan 8.290 nan 0.000 0.549 158 G N -0.811 107.920 108.800 -0.116 0.000 2.470 158 G HA2 0.093 4.052 3.960 -0.002 0.000 0.220 158 G HA3 0.093 4.052 3.960 -0.002 0.000 0.220 158 G C 1.904 176.734 174.900 -0.117 0.000 1.121 158 G CA 1.843 46.863 45.100 -0.133 0.000 0.766 158 G HN 1.072 nan 8.290 nan 0.000 0.553 159 S N -0.409 115.235 115.700 -0.095 0.000 2.607 159 S HA 0.079 4.547 4.470 -0.002 0.000 0.224 159 S C 1.400 175.972 174.600 -0.048 0.000 0.969 159 S CA 1.061 59.207 58.200 -0.091 0.000 0.927 159 S CB 0.148 63.312 63.200 -0.059 0.000 0.772 159 S HN 0.668 nan 8.310 nan 0.000 0.533 160 D N 0.098 120.468 120.400 -0.049 0.000 3.208 160 D HA 0.147 4.786 4.640 -0.002 0.000 0.281 160 D C 1.785 178.009 176.300 -0.127 0.000 1.328 160 D CA -0.214 53.772 54.000 -0.023 0.000 1.102 160 D CB -0.380 40.427 40.800 0.012 0.000 1.267 160 D HN -0.013 nan 8.370 nan 0.000 0.405 161 L N 1.201 122.360 121.223 -0.106 0.000 2.013 161 L HA -0.024 4.314 4.340 -0.002 0.000 0.212 161 L C 2.328 179.133 176.870 -0.109 0.000 1.073 161 L CA 2.444 57.227 54.840 -0.095 0.000 0.753 161 L CB -1.543 40.485 42.059 -0.051 0.000 0.890 161 L HN 0.377 nan 8.230 nan 0.000 0.432 162 G N -0.015 108.748 108.800 -0.062 0.000 2.511 162 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.216 162 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.216 162 G C -0.642 173.999 174.900 -0.431 0.000 1.218 162 G CA 0.800 45.699 45.100 -0.335 0.000 0.788 162 G HN 0.321 nan 8.290 nan 0.000 0.560 163 P HA -0.090 nan 4.420 nan 0.000 0.216 163 P C 2.105 179.079 177.300 -0.543 0.000 1.153 163 P CA 0.702 63.625 63.100 -0.295 0.000 0.858 163 P CB -0.128 31.525 31.700 -0.078 0.000 0.789 164 L N -1.610 119.078 121.223 -0.892 0.000 2.017 164 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 164 L C 2.293 178.853 176.870 -0.516 0.000 1.073 164 L CA 1.749 55.928 54.840 -1.103 0.000 0.745 164 L CB -0.631 40.872 42.059 -0.926 0.000 0.894 164 L HN -0.046 nan 8.230 nan 0.000 0.432 165 M N -0.522 118.833 119.600 -0.410 0.000 2.117 165 M HA -0.166 4.312 4.480 -0.002 0.000 0.262 165 M C 2.135 178.290 176.300 -0.241 0.000 1.065 165 M CA 2.051 57.168 55.300 -0.304 0.000 1.114 165 M CB -0.552 31.845 32.600 -0.338 0.000 1.361 165 M HN 0.236 nan 8.290 nan 0.000 0.408 166 V N 0.808 120.541 119.914 -0.301 0.000 2.358 166 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 166 V C 2.599 178.632 176.094 -0.103 0.000 1.047 166 V CA 2.256 64.429 62.300 -0.212 0.000 1.035 166 V CB -1.627 30.040 31.823 -0.260 0.000 0.658 166 V HN 0.677 nan 8.190 nan 0.000 0.452 167 T N -2.278 112.227 114.554 -0.082 0.000 2.867 167 T HA -0.170 4.179 4.350 -0.002 0.000 0.268 167 T C 1.714 176.464 174.700 0.083 0.000 1.057 167 T CA 1.218 63.363 62.100 0.075 0.000 1.136 167 T CB -0.258 68.686 68.868 0.126 0.000 0.874 167 T HN 0.393 nan 8.240 nan 0.000 0.466 168 E N 1.773 121.986 120.200 0.021 0.000 2.072 168 E HA 0.060 4.409 4.350 -0.002 0.000 0.191 168 E C 2.633 179.316 176.600 0.139 0.000 0.985 168 E CA 1.327 57.805 56.400 0.130 0.000 0.801 168 E CB -0.702 29.081 29.700 0.138 0.000 0.750 168 E HN 0.677 nan 8.360 nan 0.000 0.452 169 A N 0.735 123.590 122.820 0.059 0.000 1.969 169 A HA -0.063 4.255 4.320 -0.002 0.000 0.218 169 A C 1.956 179.476 177.584 -0.106 0.000 1.169 169 A CA 0.833 52.896 52.037 0.045 0.000 0.635 169 A CB -0.275 18.735 19.000 0.016 0.000 0.810 169 A HN 0.177 nan 8.150 nan 0.000 0.445 170 L N -0.944 120.223 121.223 -0.093 0.000 2.928 170 L HA 0.169 4.508 4.340 -0.002 0.000 0.246 170 L C 1.606 178.447 176.870 -0.049 0.000 1.239 170 L CA -0.235 54.577 54.840 -0.046 0.000 1.035 170 L CB 0.152 42.170 42.059 -0.068 0.000 1.360 170 L HN 0.159 nan 8.230 nan 0.000 0.529 171 K N 2.037 122.298 120.400 -0.232 0.000 2.089 171 K HA -0.147 4.172 4.320 -0.002 0.000 0.210 171 K C -0.723 175.753 176.600 -0.206 0.000 1.048 171 K CA 1.868 58.057 56.287 -0.163 0.000 0.926 171 K CB -0.949 31.500 32.500 -0.085 0.000 0.714 171 K HN 0.129 nan 8.250 nan 0.000 0.448 172 P HA -0.117 nan 4.420 nan 0.000 0.223 172 P C 0.087 177.123 177.300 -0.441 0.000 1.144 172 P CA 1.118 64.004 63.100 -0.356 0.000 0.783 172 P CB -0.011 31.381 31.700 -0.513 0.000 0.771 173 Y N -1.345 118.835 120.300 -0.200 0.000 2.468 173 Y HA 0.111 4.660 4.550 -0.002 0.000 0.268 173 Y C 1.802 177.582 175.900 -0.200 0.000 1.177 173 Y CA 0.171 58.174 58.100 -0.161 0.000 1.265 173 Y CB -0.636 37.745 38.460 -0.131 0.000 1.103 173 Y HN 0.012 nan 8.280 nan 0.000 0.522 174 S N -1.879 113.703 115.700 -0.197 0.000 2.634 174 S HA 0.064 4.533 4.470 -0.002 0.000 0.221 174 S C 0.729 175.204 174.600 -0.210 0.000 0.952 174 S CA -0.403 57.569 58.200 -0.380 0.000 0.930 174 S CB -0.248 62.367 63.200 -0.975 0.000 0.780 174 S HN 0.176 nan 8.310 nan 0.000 0.498 175 S N 1.378 117.003 115.700 -0.124 0.000 2.525 175 S HA 0.429 4.898 4.470 -0.002 0.000 0.285 175 S C 1.392 175.964 174.600 -0.047 0.000 1.283 175 S CA 0.710 58.866 58.200 -0.073 0.000 1.072 175 S CB -0.479 62.682 63.200 -0.065 0.000 0.867 175 S HN 1.563 nan 8.310 nan 0.000 0.492 176 G N 3.143 111.927 108.800 -0.027 0.000 2.136 176 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.242 176 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.242 176 G C 0.333 175.228 174.900 -0.008 0.000 0.989 176 G CA -0.024 45.070 45.100 -0.011 0.000 0.682 176 G HN 1.254 nan 8.290 nan 0.000 0.522 177 G N -0.306 108.486 108.800 -0.013 0.000 2.473 177 G HA2 0.838 4.797 3.960 -0.002 0.000 0.321 177 G HA3 0.838 4.797 3.960 -0.002 0.000 0.321 177 G C -2.234 172.711 174.900 0.076 0.000 1.200 177 G CA -0.878 44.232 45.100 0.017 0.000 0.963 177 G HN 0.236 nan 8.290 nan 0.000 0.483 178 P HA 0.279 nan 4.420 nan 0.000 0.276 178 P C -0.301 177.089 177.300 0.150 0.000 1.244 178 P CA -0.510 62.643 63.100 0.090 0.000 0.801 178 P CB 1.414 33.131 31.700 0.028 0.000 1.006 179 R N 0.150 120.714 120.500 0.108 0.000 2.643 179 R HA 0.287 4.626 4.340 -0.002 0.000 0.270 179 R C 0.095 176.334 176.300 -0.102 0.000 1.061 179 R CA -0.326 55.788 56.100 0.023 0.000 1.107 179 R CB 0.228 30.570 30.300 0.070 0.000 0.999 179 R HN 0.369 nan 8.270 nan 0.000 0.460 180 V N -0.348 119.317 119.914 -0.415 0.000 2.628 180 V HA 0.645 4.764 4.120 -0.002 0.000 0.306 180 V C -1.115 174.685 176.094 -0.490 0.000 1.045 180 V CA -1.113 60.935 62.300 -0.420 0.000 0.905 180 V CB 1.345 32.831 31.823 -0.563 0.000 0.997 180 V HN 0.667 nan 8.190 nan 0.000 0.436 181 W N 2.219 123.207 121.300 -0.519 0.000 2.844 181 W HA 0.780 5.438 4.660 -0.002 0.000 0.340 181 W C -1.348 174.758 176.519 -0.688 0.000 1.093 181 W CA -0.721 56.389 57.345 -0.390 0.000 1.212 181 W CB 1.763 31.061 29.460 -0.270 0.000 1.422 181 W HN 0.576 nan 8.180 nan 0.000 0.515 182 Y N 1.471 121.826 120.300 0.092 0.000 2.331 182 Y HA 0.612 5.161 4.550 -0.002 0.000 0.334 182 Y C -0.293 175.529 175.900 -0.130 0.000 0.960 182 Y CA -1.254 56.840 58.100 -0.011 0.000 1.130 182 Y CB 1.641 40.091 38.460 -0.017 0.000 1.164 182 Y HN 0.004 nan 8.280 nan 0.000 0.458 183 V N 3.059 122.885 119.914 -0.146 0.000 2.444 183 V HA 0.335 4.454 4.120 -0.002 0.000 0.294 183 V C 0.083 176.052 176.094 -0.208 0.000 1.022 183 V CA -0.124 61.886 62.300 -0.484 0.000 0.850 183 V CB 1.406 33.034 31.823 -0.324 0.000 0.992 183 V HN 0.969 nan 8.190 nan 0.000 0.426 184 S N 2.652 118.286 115.700 -0.110 0.000 2.882 184 S HA 0.165 4.634 4.470 -0.002 0.000 0.258 184 S C 0.692 175.374 174.600 0.137 0.000 1.081 184 S CA -0.208 58.036 58.200 0.074 0.000 0.886 184 S CB -0.019 63.254 63.200 0.121 0.000 0.855 184 S HN 0.544 nan 8.310 nan 0.000 0.467 185 N N 1.742 120.643 118.700 0.336 0.000 2.492 185 N HA 0.172 4.910 4.740 -0.002 0.000 0.262 185 N C 0.605 176.193 175.510 0.129 0.000 1.202 185 N CA -0.088 53.085 53.050 0.206 0.000 0.926 185 N CB 1.000 39.596 38.487 0.181 0.000 1.078 185 N HN 0.303 nan 8.380 nan 0.000 0.454 186 I N 1.896 122.505 120.570 0.066 0.000 2.928 186 I HA -0.055 4.113 4.170 -0.002 0.000 0.266 186 I C 0.311 176.455 176.117 0.045 0.000 1.234 186 I CA 0.394 61.718 61.300 0.040 0.000 1.483 186 I CB -0.515 37.497 38.000 0.019 0.000 1.097 186 I HN 0.512 nan 8.210 nan 0.000 0.455 187 D N 0.669 121.100 120.400 0.052 0.000 2.502 187 D HA -0.024 4.615 4.640 -0.002 0.000 0.249 187 D C 1.612 177.947 176.300 0.060 0.000 1.188 187 D CA 0.861 54.885 54.000 0.041 0.000 0.890 187 D CB 0.939 41.754 40.800 0.025 0.000 1.140 187 D HN 0.331 nan 8.370 nan 0.000 0.505 188 G N 2.988 111.812 108.800 0.039 0.000 2.499 188 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.221 188 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.221 188 G C 1.477 176.405 174.900 0.046 0.000 1.109 188 G CA 1.470 46.592 45.100 0.036 0.000 0.749 188 G HN 0.654 nan 8.290 nan 0.000 0.568 189 T N -2.770 111.813 114.554 0.049 0.000 2.915 189 T HA -0.117 4.232 4.350 -0.002 0.000 0.269 189 T C 1.876 176.639 174.700 0.107 0.000 1.071 189 T CA 1.622 63.754 62.100 0.052 0.000 1.132 189 T CB -0.524 68.362 68.868 0.030 0.000 0.878 189 T HN 0.580 nan 8.240 nan 0.000 0.479 190 H N -0.238 118.837 119.070 0.009 0.000 2.270 190 H HA 0.004 4.559 4.556 -0.002 0.000 0.299 190 H C 2.250 177.577 175.328 -0.002 0.000 1.077 190 H CA 1.325 57.385 56.048 0.019 0.000 1.294 190 H CB -0.110 29.668 29.762 0.027 0.000 1.371 190 H HN 0.321 nan 8.280 nan 0.000 0.491 191 I N 0.970 121.577 120.570 0.062 0.000 2.226 191 I HA -0.181 3.987 4.170 -0.002 0.000 0.245 191 I C 2.414 178.471 176.117 -0.101 0.000 1.100 191 I CA 1.470 62.730 61.300 -0.067 0.000 1.374 191 I CB -0.678 37.278 38.000 -0.073 0.000 1.057 191 I HN 0.359 nan 8.210 nan 0.000 0.413 192 A N 1.431 124.223 122.820 -0.046 0.000 1.865 192 A HA -0.285 4.034 4.320 -0.002 0.000 0.217 192 A C 2.332 179.877 177.584 -0.065 0.000 1.191 192 A CA 2.388 54.387 52.037 -0.062 0.000 0.623 192 A CB -0.904 18.089 19.000 -0.012 0.000 0.826 192 A HN 0.631 nan 8.150 nan 0.000 0.444 193 K N -1.204 119.194 120.400 -0.004 0.000 2.283 193 K HA -0.057 4.262 4.320 -0.002 0.000 0.202 193 K C 1.596 178.182 176.600 -0.023 0.000 1.048 193 K CA 1.709 58.005 56.287 0.014 0.000 0.948 193 K CB -0.561 31.981 32.500 0.069 0.000 0.742 193 K HN 0.320 nan 8.250 nan 0.000 0.458 194 T N 1.600 116.110 114.554 -0.074 0.000 2.809 194 T HA -0.015 4.334 4.350 -0.002 0.000 0.260 194 T C 1.623 176.041 174.700 -0.469 0.000 1.039 194 T CA 0.659 62.621 62.100 -0.230 0.000 1.141 194 T CB -0.094 68.665 68.868 -0.182 0.000 0.869 194 T HN 0.010 nan 8.240 nan 0.000 0.437 195 L N 1.525 122.462 121.223 -0.477 0.000 2.131 195 L HA 0.090 4.429 4.340 -0.002 0.000 0.210 195 L C 2.723 179.355 176.870 -0.398 0.000 1.092 195 L CA 1.155 55.538 54.840 -0.762 0.000 0.759 195 L CB -1.326 40.070 42.059 -1.106 0.000 0.903 195 L HN 0.252 nan 8.230 nan 0.000 0.435 196 A N -1.308 121.394 122.820 -0.197 0.000 2.070 196 A HA -0.200 4.118 4.320 -0.002 0.000 0.220 196 A C 1.967 179.543 177.584 -0.013 0.000 1.159 196 A CA 1.257 53.276 52.037 -0.029 0.000 0.656 196 A CB -0.370 18.627 19.000 -0.005 0.000 0.800 196 A HN 0.606 nan 8.150 nan 0.000 0.453 197 Q N -0.851 118.880 119.800 -0.115 0.000 2.247 197 Q HA 0.408 4.746 4.340 -0.002 0.000 0.204 197 Q C -0.559 175.370 176.000 -0.119 0.000 0.872 197 Q CA -0.142 55.614 55.803 -0.078 0.000 0.951 197 Q CB 0.354 29.062 28.738 -0.050 0.000 1.099 197 Q HN 0.554 nan 8.270 nan 0.000 0.501 198 L N 0.367 121.528 121.223 -0.105 0.000 2.319 198 L HA 0.470 4.809 4.340 -0.002 0.000 0.267 198 L C -0.276 176.778 176.870 0.306 0.000 1.011 198 L CA -1.139 53.699 54.840 -0.003 0.000 0.818 198 L CB 1.374 43.315 42.059 -0.196 0.000 1.316 198 L HN -0.031 nan 8.230 nan 0.000 0.432 199 N N 1.237 120.096 118.700 0.265 0.000 2.424 199 N HA 0.306 5.045 4.740 -0.002 0.000 0.271 199 N C -2.202 173.485 175.510 0.294 0.000 0.985 199 N CA -2.065 51.129 53.050 0.239 0.000 0.921 199 N CB 2.279 40.851 38.487 0.141 0.000 1.149 199 N HN 0.188 nan 8.380 nan 0.000 0.492 200 P HA -0.111 nan 4.420 nan 0.000 0.217 200 P C 0.490 177.973 177.300 0.304 0.000 1.148 200 P CA 1.340 64.497 63.100 0.095 0.000 0.828 200 P CB 0.422 31.898 31.700 -0.374 0.000 0.783 201 E N -0.669 119.687 120.200 0.261 0.000 2.204 201 E HA -0.088 4.261 4.350 -0.002 0.000 0.195 201 E C 1.131 177.941 176.600 0.351 0.000 0.990 201 E CA 1.458 58.016 56.400 0.264 0.000 0.821 201 E CB -0.220 29.494 29.700 0.024 0.000 0.750 201 E HN 0.347 nan 8.360 nan 0.000 0.477 202 S N -0.754 115.111 115.700 0.276 0.000 2.754 202 S HA 0.266 4.734 4.470 -0.002 0.000 0.247 202 S C 0.090 174.800 174.600 0.183 0.000 1.031 202 S CA -0.677 57.658 58.200 0.224 0.000 1.014 202 S CB 0.936 64.216 63.200 0.134 0.000 0.918 202 S HN -0.156 nan 8.310 nan 0.000 0.519 203 S N 1.961 117.804 115.700 0.238 0.000 2.475 203 S HA 0.707 5.176 4.470 -0.002 0.000 0.298 203 S C -1.001 173.577 174.600 -0.038 0.000 1.119 203 S CA -0.610 57.590 58.200 -0.000 0.000 1.085 203 S CB 1.520 64.676 63.200 -0.074 0.000 1.028 203 S HN 0.504 nan 8.310 nan 0.000 0.489 204 L N 3.921 124.967 121.223 -0.294 0.000 2.325 204 L HA 0.661 4.999 4.340 -0.002 0.000 0.281 204 L C -1.749 174.808 176.870 -0.522 0.000 1.004 204 L CA -0.317 54.367 54.840 -0.260 0.000 0.823 204 L CB 0.369 42.338 42.059 -0.150 0.000 1.236 204 L HN 0.505 nan 8.230 nan 0.000 0.415 205 F N 5.531 125.247 119.950 -0.390 0.000 2.421 205 F HA 0.553 5.079 4.527 -0.002 0.000 0.337 205 F C 0.148 175.830 175.800 -0.197 0.000 1.105 205 F CA -0.413 57.360 58.000 -0.379 0.000 1.049 205 F CB 1.340 39.943 39.000 -0.662 0.000 1.139 205 F HN 0.237 nan 8.300 nan 0.000 0.479 206 I N 5.094 125.677 120.570 0.020 0.000 2.354 206 I HA 0.269 4.438 4.170 -0.002 0.000 0.286 206 I C -0.876 175.272 176.117 0.051 0.000 1.007 206 I CA -0.586 60.715 61.300 0.002 0.000 1.167 206 I CB 1.017 38.958 38.000 -0.099 0.000 1.320 206 I HN 0.300 nan 8.210 nan 0.000 0.458 207 I N 6.004 126.639 120.570 0.109 0.000 2.291 207 I HA 0.321 4.490 4.170 -0.002 0.000 0.290 207 I C 0.706 176.897 176.117 0.123 0.000 1.050 207 I CA -0.453 60.897 61.300 0.083 0.000 1.245 207 I CB 0.775 38.811 38.000 0.061 0.000 1.405 207 I HN 0.510 nan 8.210 nan 0.000 0.478 208 A N 4.984 127.835 122.820 0.052 0.000 2.294 208 A HA 0.591 4.910 4.320 -0.002 0.000 0.316 208 A C 0.276 177.909 177.584 0.082 0.000 1.359 208 A CA -0.258 51.823 52.037 0.074 0.000 0.956 208 A CB 0.409 19.412 19.000 0.004 0.000 1.155 208 A HN 0.668 nan 8.150 nan 0.000 0.544 209 S N 2.304 118.118 115.700 0.190 0.000 2.481 209 S HA 0.282 4.751 4.470 -0.002 0.000 0.262 209 S C 0.509 175.242 174.600 0.222 0.000 1.061 209 S CA -0.487 57.806 58.200 0.155 0.000 1.039 209 S CB 0.843 64.032 63.200 -0.019 0.000 1.170 209 S HN 0.727 nan 8.310 nan 0.000 0.437 210 K N 2.949 123.481 120.400 0.220 0.000 2.015 210 K HA -0.137 4.181 4.320 -0.002 0.000 0.216 210 K C 1.992 178.547 176.600 -0.075 0.000 1.052 210 K CA 3.177 59.425 56.287 -0.065 0.000 0.937 210 K CB -0.844 31.617 32.500 -0.064 0.000 0.719 210 K HN 0.774 nan 8.250 nan 0.000 0.446 211 T N -3.401 111.157 114.554 0.008 0.000 3.014 211 T HA -0.041 4.308 4.350 -0.002 0.000 0.263 211 T C 0.866 175.648 174.700 0.137 0.000 1.078 211 T CA 0.626 62.742 62.100 0.027 0.000 1.135 211 T CB -0.383 68.495 68.868 0.016 0.000 0.895 211 T HN 0.289 nan 8.240 nan 0.000 0.480 212 F N 2.147 122.058 119.950 -0.065 0.000 3.074 212 F HA -0.259 4.267 4.527 -0.002 0.000 0.289 212 F C 0.882 176.654 175.800 -0.048 0.000 0.863 212 F CA 0.974 58.931 58.000 -0.071 0.000 1.121 212 F CB -1.788 37.160 39.000 -0.086 0.000 1.169 212 F HN 0.535 nan 8.300 nan 0.000 0.570 213 T N -4.389 110.139 114.554 -0.043 0.000 3.192 213 T HA 0.218 4.566 4.350 -0.002 0.000 0.295 213 T C 0.495 175.154 174.700 -0.067 0.000 0.947 213 T CA 0.470 62.542 62.100 -0.047 0.000 0.916 213 T CB 0.016 68.889 68.868 0.009 0.000 1.169 213 T HN 0.150 nan 8.240 nan 0.000 0.540 214 T N 3.125 117.624 114.554 -0.092 0.000 2.831 214 T HA 0.043 4.392 4.350 -0.002 0.000 0.291 214 T C 1.305 175.957 174.700 -0.081 0.000 0.981 214 T CA 0.099 62.157 62.100 -0.072 0.000 1.174 214 T CB 1.308 70.132 68.868 -0.073 0.000 0.929 214 T HN 0.395 nan 8.240 nan 0.000 0.532 215 Q N 2.557 122.329 119.800 -0.047 0.000 2.014 215 Q HA -0.226 4.112 4.340 -0.002 0.000 0.207 215 Q C 1.763 177.737 176.000 -0.043 0.000 0.993 215 Q CA 1.995 57.775 55.803 -0.039 0.000 0.850 215 Q CB 0.048 28.775 28.738 -0.018 0.000 0.916 215 Q HN 0.722 nan 8.270 nan 0.000 0.417 216 E N -0.367 119.811 120.200 -0.036 0.000 2.031 216 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 216 E C 2.055 178.626 176.600 -0.047 0.000 0.994 216 E CA 1.945 58.328 56.400 -0.028 0.000 0.800 216 E CB -0.452 29.239 29.700 -0.015 0.000 0.752 216 E HN 0.325 nan 8.360 nan 0.000 0.447 217 T N 1.141 115.652 114.554 -0.072 0.000 2.746 217 T HA -0.103 4.246 4.350 -0.002 0.000 0.267 217 T C 1.683 176.287 174.700 -0.159 0.000 1.039 217 T CA 0.976 63.012 62.100 -0.106 0.000 1.142 217 T CB -0.125 68.668 68.868 -0.124 0.000 0.866 217 T HN 0.036 nan 8.240 nan 0.000 0.444 218 I N 1.581 122.034 120.570 -0.195 0.000 2.439 218 I HA -0.077 4.092 4.170 -0.002 0.000 0.251 218 I C 2.543 178.613 176.117 -0.078 0.000 1.139 218 I CA 1.256 62.422 61.300 -0.224 0.000 1.438 218 I CB -1.783 36.075 38.000 -0.236 0.000 1.085 218 I HN 0.260 nan 8.210 nan 0.000 0.427 219 T N 1.389 115.912 114.554 -0.051 0.000 2.737 219 T HA -0.115 4.233 4.350 -0.002 0.000 0.265 219 T C 1.785 176.482 174.700 -0.004 0.000 1.038 219 T CA 1.255 63.346 62.100 -0.014 0.000 1.144 219 T CB -0.186 68.674 68.868 -0.012 0.000 0.866 219 T HN 0.272 nan 8.240 nan 0.000 0.434 220 N N 1.354 120.042 118.700 -0.020 0.000 2.120 220 N HA -0.013 4.725 4.740 -0.002 0.000 0.188 220 N C 2.164 177.675 175.510 0.003 0.000 1.024 220 N CA 1.314 54.353 53.050 -0.017 0.000 0.852 220 N CB -0.519 37.949 38.487 -0.033 0.000 1.003 220 N HN 0.414 nan 8.380 nan 0.000 0.424 221 A N 1.609 124.433 122.820 0.007 0.000 1.877 221 A HA -0.159 4.159 4.320 -0.002 0.000 0.216 221 A C 2.050 179.797 177.584 0.272 0.000 1.186 221 A CA 1.446 53.546 52.037 0.105 0.000 0.620 221 A CB -0.531 18.398 19.000 -0.117 0.000 0.822 221 A HN 0.365 nan 8.150 nan 0.000 0.443 222 E N -0.949 119.379 120.200 0.212 0.000 2.150 222 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 222 E C 1.966 178.593 176.600 0.046 0.000 0.985 222 E CA 1.433 57.907 56.400 0.124 0.000 0.814 222 E CB -0.323 29.424 29.700 0.079 0.000 0.752 222 E HN 0.587 nan 8.360 nan 0.000 0.466 223 T N 0.854 115.435 114.554 0.044 0.000 2.777 223 T HA -0.087 4.262 4.350 -0.002 0.000 0.266 223 T C 2.008 176.743 174.700 0.059 0.000 1.040 223 T CA 1.094 63.215 62.100 0.034 0.000 1.141 223 T CB -0.118 68.756 68.868 0.010 0.000 0.868 223 T HN 0.242 nan 8.240 nan 0.000 0.444 224 A N 1.590 124.420 122.820 0.017 0.000 1.902 224 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 224 A C 2.200 179.905 177.584 0.202 0.000 1.181 224 A CA 1.915 53.914 52.037 -0.063 0.000 0.623 224 A CB -0.484 18.256 19.000 -0.433 0.000 0.818 224 A HN 0.483 nan 8.150 nan 0.000 0.443 225 K N -0.116 120.369 120.400 0.142 0.000 2.057 225 K HA -0.191 4.128 4.320 -0.002 0.000 0.206 225 K C 2.060 178.706 176.600 0.077 0.000 1.050 225 K CA 1.616 57.900 56.287 -0.004 0.000 0.935 225 K CB -0.191 32.011 32.500 -0.498 0.000 0.715 225 K HN 0.611 nan 8.250 nan 0.000 0.439 226 E N -0.365 119.862 120.200 0.044 0.000 2.077 226 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 226 E C 1.784 178.445 176.600 0.101 0.000 0.989 226 E CA 1.440 57.858 56.400 0.030 0.000 0.800 226 E CB -0.286 29.429 29.700 0.026 0.000 0.746 226 E HN 0.534 nan 8.360 nan 0.000 0.452 227 W N 0.507 121.806 121.300 -0.002 0.000 2.355 227 W HA -0.245 4.413 4.660 -0.002 0.000 0.309 227 W C 1.925 178.470 176.519 0.044 0.000 1.206 227 W CA 1.905 59.261 57.345 0.018 0.000 1.284 227 W CB -0.682 28.800 29.460 0.037 0.000 1.145 227 W HN 0.195 nan 8.180 nan 0.000 0.502 228 F N 0.702 120.690 119.950 0.063 0.000 2.075 228 F HA -0.183 4.342 4.527 -0.002 0.000 0.297 228 F C 1.942 177.565 175.800 -0.294 0.000 1.113 228 F CA 1.797 59.681 58.000 -0.194 0.000 1.218 228 F CB -1.060 38.077 39.000 0.227 0.000 0.984 228 F HN -0.155 nan 8.300 nan 0.000 0.472 229 L N 0.659 121.677 121.223 -0.342 0.000 2.265 229 L HA -0.174 4.165 4.340 -0.002 0.000 0.215 229 L C 2.352 178.969 176.870 -0.422 0.000 1.117 229 L CA 1.499 56.064 54.840 -0.458 0.000 0.782 229 L CB -1.496 40.441 42.059 -0.203 0.000 0.914 229 L HN 0.326 nan 8.230 nan 0.000 0.441 230 Q N -0.666 118.931 119.800 -0.339 0.000 2.226 230 Q HA -0.098 4.240 4.340 -0.002 0.000 0.204 230 Q C 2.076 177.869 176.000 -0.345 0.000 0.975 230 Q CA 1.793 57.431 55.803 -0.275 0.000 0.866 230 Q CB -0.015 28.601 28.738 -0.203 0.000 0.915 230 Q HN 0.465 nan 8.270 nan 0.000 0.440 231 A N -0.597 121.913 122.820 -0.516 0.000 1.901 231 A HA 0.362 4.680 4.320 -0.002 0.000 0.210 231 A C 2.141 179.420 177.584 -0.507 0.000 1.208 231 A CA 0.957 52.713 52.037 -0.469 0.000 0.644 231 A CB -0.808 17.868 19.000 -0.539 0.000 0.863 231 A HN 0.418 nan 8.150 nan 0.000 0.454 232 A N -1.695 120.555 122.820 -0.949 0.000 1.930 232 A HA 0.131 4.449 4.320 -0.002 0.000 0.215 232 A C 1.589 178.818 177.584 -0.591 0.000 1.176 232 A CA 1.850 53.196 52.037 -1.152 0.000 0.632 232 A CB -0.115 17.655 19.000 -2.050 0.000 0.819 232 A HN 0.321 nan 8.150 nan 0.000 0.445 233 K N -1.081 119.030 120.400 -0.482 0.000 6.796 233 K HA -0.240 4.079 4.320 -0.002 0.000 0.469 233 K C 0.165 176.638 176.600 -0.212 0.000 0.368 233 K CA 1.873 57.995 56.287 -0.276 0.000 1.945 233 K CB -1.976 30.410 32.500 -0.189 0.000 0.693 233 K HN 0.695 nan 8.250 nan 0.000 0.773 234 D N 3.931 124.211 120.400 -0.199 0.000 2.358 234 D HA 0.102 4.741 4.640 -0.002 0.000 0.258 234 D C -0.858 175.398 176.300 -0.074 0.000 1.223 234 D CA -1.377 52.559 54.000 -0.105 0.000 0.886 234 D CB 1.019 41.788 40.800 -0.052 0.000 1.120 234 D HN 0.098 nan 8.370 nan 0.000 0.482 235 P HA -0.202 nan 4.420 nan 0.000 0.218 235 P C 1.074 178.392 177.300 0.031 0.000 1.148 235 P CA 0.974 64.058 63.100 -0.026 0.000 0.822 235 P CB -0.034 31.637 31.700 -0.049 0.000 0.784 236 S N -0.364 115.360 115.700 0.040 0.000 2.507 236 S HA 0.054 4.522 4.470 -0.002 0.000 0.235 236 S C 2.068 176.751 174.600 0.138 0.000 0.988 236 S CA 0.730 58.972 58.200 0.070 0.000 0.944 236 S CB -1.037 62.194 63.200 0.050 0.000 0.762 236 S HN 0.154 nan 8.310 nan 0.000 0.526 237 A N 1.175 124.108 122.820 0.188 0.000 2.119 237 A HA 0.248 4.567 4.320 -0.002 0.000 0.216 237 A C 2.172 180.055 177.584 0.498 0.000 1.152 237 A CA 0.854 53.104 52.037 0.356 0.000 0.708 237 A CB -0.733 18.439 19.000 0.286 0.000 0.805 237 A HN 0.437 nan 8.150 nan 0.000 0.460 238 V N 0.014 120.159 119.914 0.385 0.000 2.392 238 V HA -0.297 3.822 4.120 -0.002 0.000 0.249 238 V C 2.978 179.287 176.094 0.358 0.000 1.059 238 V CA 1.871 64.344 62.300 0.288 0.000 1.051 238 V CB -1.096 30.745 31.823 0.030 0.000 0.658 238 V HN 0.600 nan 8.190 nan 0.000 0.455 239 A N -0.392 122.595 122.820 0.278 0.000 2.070 239 A HA -0.198 4.120 4.320 -0.002 0.000 0.220 239 A C 2.182 179.972 177.584 0.343 0.000 1.159 239 A CA 1.620 53.827 52.037 0.282 0.000 0.656 239 A CB -0.335 18.770 19.000 0.176 0.000 0.800 239 A HN 0.606 nan 8.150 nan 0.000 0.453 240 K N -1.462 119.105 120.400 0.279 0.000 2.393 240 K HA 0.096 4.414 4.320 -0.002 0.000 0.193 240 K C 0.631 177.309 176.600 0.130 0.000 1.026 240 K CA 0.558 56.916 56.287 0.118 0.000 1.064 240 K CB 0.129 32.587 32.500 -0.070 0.000 0.833 240 K HN 0.598 nan 8.250 nan 0.000 0.521 241 H N -1.262 118.015 119.070 0.344 0.000 3.058 241 H HA 0.203 4.758 4.556 -0.002 0.000 0.266 241 H C -0.733 174.590 175.328 -0.009 0.000 1.135 241 H CA 0.013 56.134 56.048 0.122 0.000 1.174 241 H CB 0.673 30.219 29.762 -0.360 0.000 1.581 241 H HN -0.049 nan 8.280 nan 0.000 0.553 242 F N 1.533 121.663 119.950 0.299 0.000 2.561 242 F HA 0.373 4.899 4.527 -0.002 0.000 0.313 242 F C 0.060 175.994 175.800 0.225 0.000 1.126 242 F CA -1.216 56.958 58.000 0.289 0.000 0.918 242 F CB 1.967 41.169 39.000 0.336 0.000 1.199 242 F HN -0.238 nan 8.300 nan 0.000 0.444 243 V N -0.112 119.969 119.914 0.278 0.000 3.102 243 V HA 1.037 5.156 4.120 -0.002 0.000 0.312 243 V C -0.937 175.236 176.094 0.132 0.000 1.135 243 V CA -1.177 61.204 62.300 0.135 0.000 1.022 243 V CB 1.525 33.302 31.823 -0.077 0.000 1.056 243 V HN 1.018 nan 8.190 nan 0.000 0.436 244 A N 2.596 125.468 122.820 0.087 0.000 2.401 244 A HA 0.891 5.210 4.320 -0.002 0.000 0.310 244 A C -0.837 176.825 177.584 0.129 0.000 1.075 244 A CA -0.785 51.305 52.037 0.089 0.000 0.746 244 A CB 1.607 20.508 19.000 -0.165 0.000 1.277 244 A HN 1.058 nan 8.150 nan 0.000 0.425 245 L N 2.965 124.288 121.223 0.166 0.000 2.371 245 L HA 0.532 4.871 4.340 -0.002 0.000 0.262 245 L C 0.241 177.288 176.870 0.296 0.000 1.054 245 L CA -0.110 54.862 54.840 0.220 0.000 0.924 245 L CB 0.021 42.164 42.059 0.140 0.000 1.295 245 L HN 0.926 nan 8.230 nan 0.000 0.441 246 S N -0.432 115.309 115.700 0.068 0.000 2.714 246 S HA 0.410 4.879 4.470 -0.002 0.000 0.280 246 S C 0.241 174.627 174.600 -0.356 0.000 1.200 246 S CA 0.155 58.256 58.200 -0.164 0.000 0.900 246 S CB 1.742 64.930 63.200 -0.019 0.000 1.235 246 S HN 0.343 nan 8.310 nan 0.000 0.512 247 T N -2.162 112.160 114.554 -0.386 0.000 3.043 247 T HA 0.339 4.687 4.350 -0.002 0.000 0.272 247 T C 0.217 174.779 174.700 -0.231 0.000 0.990 247 T CA -0.080 61.815 62.100 -0.342 0.000 0.897 247 T CB -0.420 68.206 68.868 -0.404 0.000 1.111 247 T HN 0.496 nan 8.240 nan 0.000 0.529 248 N N 2.530 121.109 118.700 -0.202 0.000 2.807 248 N HA 0.168 4.907 4.740 -0.002 0.000 0.259 248 N C 0.912 176.303 175.510 -0.198 0.000 1.149 248 N CA 0.113 53.077 53.050 -0.145 0.000 1.042 248 N CB 0.493 38.951 38.487 -0.048 0.000 1.367 248 N HN 0.260 nan 8.380 nan 0.000 0.516 249 T N 0.383 114.836 114.554 -0.169 0.000 2.699 249 T HA -0.150 4.198 4.350 -0.002 0.000 0.268 249 T C 1.600 176.225 174.700 -0.126 0.000 1.036 249 T CA 1.880 63.883 62.100 -0.160 0.000 1.147 249 T CB -0.081 68.718 68.868 -0.114 0.000 0.862 249 T HN 0.436 nan 8.240 nan 0.000 0.446 250 T N 2.032 116.538 114.554 -0.080 0.000 2.674 250 T HA -0.070 4.279 4.350 -0.002 0.000 0.265 250 T C 2.095 176.783 174.700 -0.020 0.000 1.039 250 T CA 0.866 62.942 62.100 -0.040 0.000 1.150 250 T CB -0.117 68.741 68.868 -0.017 0.000 0.864 250 T HN 0.227 nan 8.240 nan 0.000 0.427 251 K N 0.932 121.329 120.400 -0.005 0.000 2.097 251 K HA 0.052 4.371 4.320 -0.002 0.000 0.205 251 K C 2.357 178.977 176.600 0.033 0.000 1.050 251 K CA 0.596 56.941 56.287 0.096 0.000 0.938 251 K CB -0.898 31.738 32.500 0.227 0.000 0.718 251 K HN 0.242 nan 8.250 nan 0.000 0.442 252 V N 1.671 121.398 119.914 -0.311 0.000 2.343 252 V HA -0.240 3.879 4.120 -0.002 0.000 0.247 252 V C 2.271 178.297 176.094 -0.114 0.000 1.051 252 V CA 1.682 63.663 62.300 -0.532 0.000 1.036 252 V CB -0.335 31.092 31.823 -0.661 0.000 0.654 252 V HN 0.324 nan 8.190 nan 0.000 0.451 253 K N -0.209 120.147 120.400 -0.072 0.000 2.026 253 K HA -0.199 4.120 4.320 -0.002 0.000 0.208 253 K C 2.173 178.800 176.600 0.046 0.000 1.048 253 K CA 1.720 58.003 56.287 -0.007 0.000 0.929 253 K CB -0.218 32.270 32.500 -0.020 0.000 0.713 253 K HN 0.526 nan 8.250 nan 0.000 0.439 254 E N -0.031 120.208 120.200 0.065 0.000 2.118 254 E HA -0.212 4.136 4.350 -0.002 0.000 0.195 254 E C 1.760 178.430 176.600 0.117 0.000 0.992 254 E CA 1.058 57.507 56.400 0.082 0.000 0.804 254 E CB -0.146 29.611 29.700 0.094 0.000 0.741 254 E HN 0.227 nan 8.360 nan 0.000 0.458 255 F N -0.051 119.928 119.950 0.048 0.000 2.293 255 F HA -0.051 4.474 4.527 -0.002 0.000 0.300 255 F C 1.473 177.258 175.800 -0.025 0.000 1.086 255 F CA 1.611 59.642 58.000 0.052 0.000 1.375 255 F CB 0.375 39.502 39.000 0.211 0.000 1.045 255 F HN 0.099 nan 8.300 nan 0.000 0.516 256 G N 0.545 109.414 108.800 0.115 0.000 2.148 256 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.157 256 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.157 256 G C 0.084 175.062 174.900 0.130 0.000 1.012 256 G CA -0.073 45.050 45.100 0.038 0.000 0.677 256 G HN 0.282 nan 8.290 nan 0.000 0.506 257 I N 1.272 121.956 120.570 0.190 0.000 2.440 257 I HA 0.283 4.452 4.170 -0.002 0.000 0.294 257 I C 0.125 176.300 176.117 0.097 0.000 0.995 257 I CA -0.783 60.628 61.300 0.186 0.000 1.306 257 I CB 1.226 39.327 38.000 0.168 0.000 1.407 257 I HN 0.038 nan 8.210 nan 0.000 0.501 258 D N 8.011 128.484 120.400 0.121 0.000 2.371 258 D HA 0.080 4.719 4.640 -0.002 0.000 0.256 258 D C -1.713 174.593 176.300 0.009 0.000 1.193 258 D CA -1.809 52.238 54.000 0.077 0.000 0.881 258 D CB 1.602 42.480 40.800 0.130 0.000 1.143 258 D HN 0.191 nan 8.370 nan 0.000 0.473 259 P HA -0.198 nan 4.420 nan 0.000 0.217 259 P C 1.094 178.317 177.300 -0.127 0.000 1.148 259 P CA 1.461 64.508 63.100 -0.088 0.000 0.834 259 P CB 0.007 31.665 31.700 -0.069 0.000 0.783 260 Q N -1.555 118.192 119.800 -0.089 0.000 2.488 260 Q HA -0.033 4.305 4.340 -0.002 0.000 0.211 260 Q C 0.429 176.278 176.000 -0.252 0.000 0.967 260 Q CA 0.840 56.565 55.803 -0.129 0.000 0.926 260 Q CB -0.591 28.123 28.738 -0.041 0.000 0.992 260 Q HN 0.234 nan 8.270 nan 0.000 0.506 261 N N 0.712 119.282 118.700 -0.216 0.000 2.453 261 N HA 0.211 4.950 4.740 -0.002 0.000 0.270 261 N C -1.068 174.224 175.510 -0.363 0.000 1.195 261 N CA 0.084 52.937 53.050 -0.329 0.000 0.902 261 N CB 0.798 39.264 38.487 -0.035 0.000 1.186 261 N HN 0.347 nan 8.380 nan 0.000 0.510 262 M N 0.870 120.179 119.600 -0.485 0.000 2.078 262 M HA 0.381 4.859 4.480 -0.002 0.000 0.320 262 M C -1.522 174.500 176.300 -0.464 0.000 0.969 262 M CA -0.635 54.469 55.300 -0.326 0.000 0.929 262 M CB 0.586 33.022 32.600 -0.273 0.000 1.504 262 M HN -0.156 nan 8.290 nan 0.000 0.419 263 F N 4.279 124.131 119.950 -0.162 0.000 2.350 263 F HA 0.310 4.836 4.527 -0.002 0.000 0.365 263 F C 0.607 176.347 175.800 -0.101 0.000 1.122 263 F CA -0.657 57.272 58.000 -0.118 0.000 1.139 263 F CB 0.541 39.471 39.000 -0.115 0.000 1.220 263 F HN 0.510 nan 8.300 nan 0.000 0.499 264 E N 3.401 123.544 120.200 -0.095 0.000 2.314 264 E HA 0.702 5.051 4.350 -0.002 0.000 0.262 264 E C -0.878 175.381 176.600 -0.569 0.000 1.093 264 E CA -0.619 55.575 56.400 -0.343 0.000 0.908 264 E CB 1.559 30.986 29.700 -0.455 0.000 1.091 264 E HN 0.468 nan 8.360 nan 0.000 0.425 265 F N -2.497 116.812 119.950 -1.069 0.000 2.894 265 F HA 0.681 5.206 4.527 -0.002 0.000 0.332 265 F C -0.904 173.846 175.800 -1.750 0.000 1.192 265 F CA -1.317 55.724 58.000 -1.598 0.000 0.980 265 F CB 1.099 39.715 39.000 -0.640 0.000 1.448 265 F HN 0.365 nan 8.300 nan 0.000 0.514 266 W N 0.824 121.882 121.300 -0.402 0.000 2.929 266 W HA 0.203 4.862 4.660 -0.002 0.000 0.345 266 W C 0.265 176.454 176.519 -0.549 0.000 1.151 266 W CA -0.268 56.644 57.345 -0.722 0.000 1.111 266 W CB 1.050 29.657 29.460 -1.421 0.000 1.449 266 W HN 0.725 nan 8.180 nan 0.000 0.572 267 D N -0.364 119.906 120.400 -0.217 0.000 2.310 267 D HA -0.178 4.461 4.640 -0.002 0.000 0.212 267 D C 1.369 177.718 176.300 0.082 0.000 0.965 267 D CA 1.139 55.117 54.000 -0.038 0.000 0.879 267 D CB -0.497 40.323 40.800 0.034 0.000 0.921 267 D HN 0.547 nan 8.370 nan 0.000 0.510 268 W N 0.784 122.215 121.300 0.219 0.000 3.180 268 W HA 0.348 5.007 4.660 -0.002 0.000 0.254 268 W C -0.442 176.184 176.519 0.179 0.000 1.318 268 W CA -0.646 56.780 57.345 0.136 0.000 1.608 268 W CB -0.467 29.030 29.460 0.062 0.000 1.124 268 W HN -0.259 nan 8.180 nan 0.000 0.694 269 V N 2.471 122.540 119.914 0.258 0.000 2.318 269 V HA 0.473 4.592 4.120 -0.002 0.000 0.271 269 V C 0.919 177.186 176.094 0.289 0.000 1.030 269 V CA -0.610 61.886 62.300 0.327 0.000 0.844 269 V CB 0.459 32.430 31.823 0.248 0.000 1.015 269 V HN 0.116 nan 8.190 nan 0.000 0.460 270 G N 3.180 112.197 108.800 0.361 0.000 2.483 270 G HA2 0.413 4.371 3.960 -0.002 0.000 0.248 270 G HA3 0.413 4.371 3.960 -0.002 0.000 0.248 270 G C 1.112 176.154 174.900 0.237 0.000 1.248 270 G CA 0.193 45.501 45.100 0.348 0.000 0.838 270 G HN 0.867 nan 8.290 nan 0.000 0.566 271 G N 1.399 110.270 108.800 0.118 0.000 2.476 271 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.218 271 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.218 271 G C 1.631 176.487 174.900 -0.073 0.000 1.164 271 G CA 0.870 45.971 45.100 0.001 0.000 0.768 271 G HN 0.771 nan 8.290 nan 0.000 0.560 272 R N -0.863 119.554 120.500 -0.138 0.000 2.328 272 R HA 0.155 4.494 4.340 -0.002 0.000 0.200 272 R C 0.241 176.192 176.300 -0.582 0.000 0.983 272 R CA 0.517 56.372 56.100 -0.409 0.000 1.062 272 R CB -0.304 29.674 30.300 -0.537 0.000 0.956 272 R HN 0.480 nan 8.270 nan 0.000 0.479 273 Y N 0.067 120.363 120.300 -0.007 0.000 2.768 273 Y HA 0.169 4.717 4.550 -0.002 0.000 0.249 273 Y C 1.238 177.250 175.900 0.185 0.000 1.146 273 Y CA -0.359 57.778 58.100 0.063 0.000 1.171 273 Y CB 1.216 39.605 38.460 -0.117 0.000 1.249 273 Y HN 0.185 nan 8.280 nan 0.000 0.567 274 S N -0.545 115.222 115.700 0.111 0.000 2.535 274 S HA -0.035 4.434 4.470 -0.002 0.000 0.214 274 S C 1.679 176.219 174.600 -0.101 0.000 0.980 274 S CA 0.184 58.393 58.200 0.014 0.000 0.907 274 S CB -0.513 62.571 63.200 -0.193 0.000 0.790 274 S HN 0.450 nan 8.310 nan 0.000 0.510 275 L N -1.315 119.744 121.223 -0.274 0.000 2.261 275 L HA 0.233 4.571 4.340 -0.002 0.000 0.216 275 L C 1.744 178.477 176.870 -0.229 0.000 1.114 275 L CA 0.969 55.584 54.840 -0.375 0.000 0.777 275 L CB -1.555 40.127 42.059 -0.628 0.000 0.910 275 L HN 0.376 nan 8.230 nan 0.000 0.440 276 W N 0.678 122.044 121.300 0.110 0.000 2.937 276 W HA 0.239 4.898 4.660 -0.002 0.000 0.245 276 W C 1.742 178.416 176.519 0.257 0.000 1.306 276 W CA 0.292 57.716 57.345 0.131 0.000 1.470 276 W CB -0.632 28.884 29.460 0.094 0.000 1.132 276 W HN 0.370 nan 8.180 nan 0.000 0.675 277 S N 0.104 116.024 115.700 0.366 0.000 2.561 277 S HA 0.683 5.151 4.470 -0.002 0.000 0.282 277 S C 1.596 176.304 174.600 0.179 0.000 1.123 277 S CA -0.108 58.275 58.200 0.304 0.000 1.011 277 S CB 0.508 63.807 63.200 0.165 0.000 1.244 277 S HN -0.004 nan 8.310 nan 0.000 0.503 278 A N 0.320 123.196 122.820 0.094 0.000 1.986 278 A HA -0.026 4.292 4.320 -0.002 0.000 0.220 278 A C 2.057 179.560 177.584 -0.135 0.000 1.171 278 A CA 1.365 53.418 52.037 0.027 0.000 0.640 278 A CB -1.187 17.904 19.000 0.152 0.000 0.811 278 A HN 0.705 nan 8.150 nan 0.000 0.451 279 I N 0.010 120.434 120.570 -0.243 0.000 2.399 279 I HA -0.211 3.957 4.170 -0.002 0.000 0.254 279 I C 2.291 178.293 176.117 -0.191 0.000 1.146 279 I CA 1.488 62.623 61.300 -0.275 0.000 1.412 279 I CB -1.678 36.090 38.000 -0.386 0.000 1.076 279 I HN 0.375 nan 8.210 nan 0.000 0.432 280 G N 0.063 108.773 108.800 -0.151 0.000 3.124 280 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.212 280 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.212 280 G C 1.555 176.217 174.900 -0.396 0.000 1.181 280 G CA -0.190 44.804 45.100 -0.176 0.000 0.803 280 G HN 0.253 nan 8.290 nan 0.000 0.529 281 L N 2.165 123.165 121.223 -0.372 0.000 2.021 281 L HA -0.202 4.137 4.340 -0.002 0.000 0.215 281 L C 3.075 179.762 176.870 -0.305 0.000 1.074 281 L CA 2.715 57.299 54.840 -0.427 0.000 0.760 281 L CB -0.677 41.071 42.059 -0.517 0.000 0.889 281 L HN 0.331 nan 8.230 nan 0.000 0.433 282 S N -1.097 114.480 115.700 -0.205 0.000 2.400 282 S HA -0.203 4.266 4.470 -0.002 0.000 0.232 282 S C 2.047 176.611 174.600 -0.060 0.000 1.025 282 S CA 1.518 59.645 58.200 -0.121 0.000 0.993 282 S CB -1.030 62.125 63.200 -0.075 0.000 0.808 282 S HN 0.543 nan 8.310 nan 0.000 0.478 283 I N 2.398 122.912 120.570 -0.094 0.000 2.142 283 I HA -0.160 4.008 4.170 -0.002 0.000 0.240 283 I C 3.141 179.228 176.117 -0.051 0.000 1.078 283 I CA 1.282 62.565 61.300 -0.028 0.000 1.343 283 I CB -0.831 37.168 38.000 -0.001 0.000 1.046 283 I HN 0.426 nan 8.210 nan 0.000 0.405 284 A N 0.832 123.487 122.820 -0.275 0.000 1.940 284 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 284 A C 2.311 179.880 177.584 -0.024 0.000 1.176 284 A CA 1.487 53.417 52.037 -0.178 0.000 0.631 284 A CB -0.833 17.971 19.000 -0.326 0.000 0.814 284 A HN 0.397 nan 8.150 nan 0.000 0.446 285 L N -1.991 119.202 121.223 -0.051 0.000 2.056 285 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 285 L C 2.654 179.556 176.870 0.053 0.000 1.078 285 L CA 1.628 56.455 54.840 -0.023 0.000 0.749 285 L CB -0.598 41.421 42.059 -0.066 0.000 0.901 285 L HN 0.606 nan 8.230 nan 0.000 0.433 286 H N -0.397 118.646 119.070 -0.045 0.000 2.326 286 H HA -0.095 4.459 4.556 -0.002 0.000 0.301 286 H C 1.800 177.132 175.328 0.006 0.000 1.081 286 H CA 1.887 57.924 56.048 -0.020 0.000 1.334 286 H CB 0.505 30.263 29.762 -0.007 0.000 1.385 286 H HN 0.260 nan 8.280 nan 0.000 0.504 287 V N -2.182 117.740 119.914 0.014 0.000 3.483 287 V HA 0.455 4.574 4.120 -0.002 0.000 0.301 287 V C 0.627 176.739 176.094 0.031 0.000 1.389 287 V CA 0.306 62.591 62.300 -0.026 0.000 1.101 287 V CB 0.141 31.963 31.823 -0.002 0.000 0.971 287 V HN 0.620 nan 8.190 nan 0.000 0.434 288 G N -0.004 108.828 108.800 0.053 0.000 2.719 288 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.686 288 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.686 288 G C -0.400 174.595 174.900 0.158 0.000 1.201 288 G CA -0.033 45.126 45.100 0.097 0.000 0.768 288 G HN 0.369 nan 8.290 nan 0.000 0.629 289 F N 0.783 120.772 119.950 0.066 0.000 2.216 289 F HA -0.008 4.517 4.527 -0.002 0.000 0.300 289 F C 2.306 178.210 175.800 0.174 0.000 1.085 289 F CA 2.288 60.369 58.000 0.134 0.000 1.326 289 F CB 0.128 39.194 39.000 0.109 0.000 1.027 289 F HN 0.543 nan 8.300 nan 0.000 0.497 290 D N 0.016 120.522 120.400 0.177 0.000 2.117 290 D HA -0.196 4.443 4.640 -0.002 0.000 0.197 290 D C 1.830 178.126 176.300 -0.006 0.000 0.987 290 D CA 1.211 55.261 54.000 0.084 0.000 0.829 290 D CB -0.456 40.404 40.800 0.099 0.000 0.961 290 D HN 0.306 nan 8.370 nan 0.000 0.460 291 N N 0.073 118.776 118.700 0.006 0.000 2.331 291 N HA -0.113 4.626 4.740 -0.002 0.000 0.180 291 N C 1.609 177.083 175.510 -0.060 0.000 1.019 291 N CA 0.153 53.172 53.050 -0.052 0.000 0.881 291 N CB -0.348 38.103 38.487 -0.060 0.000 0.972 291 N HN 0.162 nan 8.380 nan 0.000 0.435 292 F N 2.354 122.170 119.950 -0.223 0.000 2.146 292 F HA -0.049 4.477 4.527 -0.002 0.000 0.298 292 F C 2.080 177.709 175.800 -0.284 0.000 1.096 292 F CA 1.270 59.105 58.000 -0.276 0.000 1.275 292 F CB -0.135 38.627 39.000 -0.396 0.000 1.008 292 F HN 0.014 nan 8.300 nan 0.000 0.480 293 E N -0.461 119.504 120.200 -0.392 0.000 2.153 293 E HA -0.223 4.125 4.350 -0.002 0.000 0.194 293 E C 2.164 178.642 176.600 -0.202 0.000 0.988 293 E CA 1.026 57.221 56.400 -0.340 0.000 0.811 293 E CB -0.176 29.405 29.700 -0.197 0.000 0.746 293 E HN 0.484 nan 8.360 nan 0.000 0.466 294 Q N 0.501 120.218 119.800 -0.139 0.000 2.050 294 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 294 Q C 2.422 178.355 176.000 -0.112 0.000 0.980 294 Q CA 0.839 56.614 55.803 -0.048 0.000 0.840 294 Q CB -0.495 28.211 28.738 -0.053 0.000 0.898 294 Q HN 0.255 nan 8.270 nan 0.000 0.424 295 L N 0.547 121.659 121.223 -0.184 0.000 1.990 295 L HA -0.205 4.134 4.340 -0.002 0.000 0.213 295 L C 2.092 178.900 176.870 -0.104 0.000 1.072 295 L CA 1.553 56.297 54.840 -0.160 0.000 0.755 295 L CB -0.797 41.141 42.059 -0.201 0.000 0.889 295 L HN 0.120 nan 8.230 nan 0.000 0.432 296 L N -0.649 120.439 121.223 -0.224 0.000 2.083 296 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 296 L C 2.607 179.383 176.870 -0.157 0.000 1.083 296 L CA 1.846 56.587 54.840 -0.166 0.000 0.752 296 L CB -1.153 40.743 42.059 -0.272 0.000 0.899 296 L HN 0.279 nan 8.230 nan 0.000 0.433 297 S N -0.647 114.970 115.700 -0.138 0.000 2.402 297 S HA -0.105 4.363 4.470 -0.002 0.000 0.229 297 S C 2.033 176.423 174.600 -0.350 0.000 1.021 297 S CA 1.008 59.185 58.200 -0.038 0.000 0.974 297 S CB -0.638 62.658 63.200 0.160 0.000 0.800 297 S HN 0.603 nan 8.310 nan 0.000 0.484 298 G N 1.372 109.653 108.800 -0.865 0.000 2.402 298 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.216 298 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.216 298 G C 1.562 176.201 174.900 -0.435 0.000 1.162 298 G CA 0.815 45.103 45.100 -1.354 0.000 0.777 298 G HN 0.563 nan 8.290 nan 0.000 0.539 299 A N 0.412 123.062 122.820 -0.284 0.000 1.902 299 A HA -0.106 4.212 4.320 -0.002 0.000 0.217 299 A C 2.133 179.656 177.584 -0.101 0.000 1.181 299 A CA 2.104 53.975 52.037 -0.276 0.000 0.623 299 A CB -0.813 17.695 19.000 -0.821 0.000 0.818 299 A HN 0.497 nan 8.150 nan 0.000 0.443 300 H N -2.203 116.771 119.070 -0.160 0.000 2.387 300 H HA -0.202 4.352 4.556 -0.002 0.000 0.299 300 H C 1.725 177.092 175.328 0.065 0.000 1.099 300 H CA 1.981 58.005 56.048 -0.039 0.000 1.315 300 H CB -0.457 29.292 29.762 -0.021 0.000 1.380 300 H HN 0.692 nan 8.280 nan 0.000 0.513 301 W N 0.004 121.244 121.300 -0.100 0.000 2.358 301 W HA -0.215 4.444 4.660 -0.002 0.000 0.303 301 W C 2.280 178.799 176.519 0.001 0.000 1.208 301 W CA 1.736 59.057 57.345 -0.041 0.000 1.274 301 W CB -0.269 29.253 29.460 0.105 0.000 1.138 301 W HN 0.272 nan 8.180 nan 0.000 0.515 302 M N 0.857 120.655 119.600 0.329 0.000 2.229 302 M HA -0.143 4.336 4.480 -0.002 0.000 0.264 302 M C 1.320 177.760 176.300 0.233 0.000 1.063 302 M CA 1.891 57.375 55.300 0.305 0.000 1.114 302 M CB -0.810 31.962 32.600 0.287 0.000 1.387 302 M HN -0.138 nan 8.290 nan 0.000 0.420 303 D N -0.357 120.161 120.400 0.197 0.000 2.117 303 D HA -0.163 4.475 4.640 -0.002 0.000 0.197 303 D C 1.972 178.316 176.300 0.074 0.000 0.987 303 D CA 1.124 55.331 54.000 0.346 0.000 0.829 303 D CB -0.200 40.794 40.800 0.322 0.000 0.961 303 D HN 0.389 nan 8.370 nan 0.000 0.460 304 Q N -0.080 119.593 119.800 -0.210 0.000 2.046 304 Q HA -0.138 4.201 4.340 -0.002 0.000 0.200 304 Q C 2.133 177.918 176.000 -0.359 0.000 0.975 304 Q CA 0.909 56.492 55.803 -0.368 0.000 0.836 304 Q CB -0.957 27.479 28.738 -0.504 0.000 0.896 304 Q HN 0.590 nan 8.270 nan 0.000 0.428 305 H N 0.055 118.823 119.070 -0.504 0.000 2.353 305 H HA -0.168 4.386 4.556 -0.002 0.000 0.298 305 H C 1.825 177.080 175.328 -0.123 0.000 1.103 305 H CA 1.541 57.354 56.048 -0.393 0.000 1.293 305 H CB -0.236 29.273 29.762 -0.422 0.000 1.372 305 H HN 0.198 nan 8.280 nan 0.000 0.501 306 F N 1.859 121.735 119.950 -0.124 0.000 2.134 306 F HA -0.088 4.438 4.527 -0.002 0.000 0.299 306 F C 2.868 178.476 175.800 -0.320 0.000 1.097 306 F CA 1.607 59.516 58.000 -0.151 0.000 1.264 306 F CB -0.557 38.371 39.000 -0.121 0.000 1.001 306 F HN 0.041 nan 8.300 nan 0.000 0.479 307 R N -0.600 119.573 120.500 -0.546 0.000 2.119 307 R HA -0.070 4.268 4.340 -0.002 0.000 0.222 307 R C 1.971 177.946 176.300 -0.542 0.000 1.088 307 R CA 1.704 57.343 56.100 -0.769 0.000 0.984 307 R CB -0.294 29.456 30.300 -0.917 0.000 0.884 307 R HN 0.457 nan 8.270 nan 0.000 0.447 308 T N -3.156 111.137 114.554 -0.436 0.000 3.040 308 T HA 0.132 4.481 4.350 -0.002 0.000 0.250 308 T C 0.439 174.949 174.700 -0.316 0.000 1.058 308 T CA -0.154 61.738 62.100 -0.346 0.000 0.988 308 T CB 0.426 69.116 68.868 -0.296 0.000 0.993 308 T HN -0.102 nan 8.240 nan 0.000 0.519 309 T N 5.568 119.890 114.554 -0.386 0.000 2.780 309 T HA 0.415 4.764 4.350 -0.002 0.000 0.294 309 T C -2.604 171.950 174.700 -0.244 0.000 0.949 309 T CA -1.193 60.698 62.100 -0.348 0.000 1.074 309 T CB 1.242 69.752 68.868 -0.597 0.000 0.910 309 T HN 0.233 nan 8.240 nan 0.000 0.501 310 P HA 0.063 nan 4.420 nan 0.000 0.265 310 P C 1.055 178.291 177.300 -0.106 0.000 1.187 310 P CA -0.136 62.885 63.100 -0.131 0.000 0.766 310 P CB 0.777 32.417 31.700 -0.100 0.000 0.820 311 L N 2.013 123.180 121.223 -0.094 0.000 2.034 311 L HA -0.288 4.051 4.340 -0.002 0.000 0.217 311 L C 2.279 179.118 176.870 -0.052 0.000 1.077 311 L CA 2.008 56.809 54.840 -0.065 0.000 0.769 311 L CB -1.090 40.929 42.059 -0.067 0.000 0.890 311 L HN 0.360 nan 8.230 nan 0.000 0.435 312 E N -0.159 120.010 120.200 -0.053 0.000 2.209 312 E HA -0.174 4.174 4.350 -0.002 0.000 0.196 312 E C 1.419 178.018 176.600 -0.003 0.000 0.993 312 E CA 0.992 57.370 56.400 -0.036 0.000 0.819 312 E CB -0.034 29.645 29.700 -0.036 0.000 0.745 312 E HN 0.266 nan 8.360 nan 0.000 0.477 313 K N 0.151 120.551 120.400 -0.001 0.000 2.469 313 K HA 0.141 4.460 4.320 -0.002 0.000 0.204 313 K C -0.157 176.491 176.600 0.080 0.000 1.047 313 K CA -0.198 56.121 56.287 0.052 0.000 1.072 313 K CB 0.430 32.957 32.500 0.044 0.000 0.863 313 K HN -0.005 nan 8.250 nan 0.000 0.530 314 N N 1.560 120.281 118.700 0.036 0.000 2.406 314 N HA 0.117 4.855 4.740 -0.002 0.000 0.251 314 N C 0.837 176.467 175.510 0.200 0.000 1.069 314 N CA 0.164 53.267 53.050 0.089 0.000 0.947 314 N CB 1.447 39.953 38.487 0.033 0.000 1.111 314 N HN 0.072 nan 8.380 nan 0.000 0.497 315 A N 6.928 129.999 122.820 0.419 0.000 1.869 315 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 315 A C -0.575 177.049 177.584 0.066 0.000 1.203 315 A CA 1.533 53.685 52.037 0.192 0.000 0.638 315 A CB -1.450 17.617 19.000 0.112 0.000 0.831 315 A HN 0.567 nan 8.150 nan 0.000 0.450 316 P HA -0.113 nan 4.420 nan 0.000 0.215 316 P C 1.640 178.919 177.300 -0.034 0.000 1.153 316 P CA 1.586 64.659 63.100 -0.045 0.000 0.853 316 P CB -0.207 31.404 31.700 -0.149 0.000 0.788 317 V N -0.412 119.534 119.914 0.053 0.000 2.287 317 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 317 V C 2.470 178.525 176.094 -0.065 0.000 1.053 317 V CA 1.706 64.025 62.300 0.031 0.000 1.027 317 V CB -1.347 30.527 31.823 0.084 0.000 0.646 317 V HN 0.078 nan 8.190 nan 0.000 0.447 318 L N -0.877 120.286 121.223 -0.100 0.000 2.141 318 L HA -0.141 4.198 4.340 -0.002 0.000 0.209 318 L C 2.412 179.162 176.870 -0.200 0.000 1.094 318 L CA 1.282 55.989 54.840 -0.222 0.000 0.763 318 L CB -0.495 41.328 42.059 -0.394 0.000 0.908 318 L HN 0.320 nan 8.230 nan 0.000 0.437 319 L N -0.356 120.786 121.223 -0.136 0.000 2.056 319 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 319 L C 2.885 179.713 176.870 -0.071 0.000 1.078 319 L CA 1.161 55.950 54.840 -0.086 0.000 0.749 319 L CB -0.642 41.341 42.059 -0.126 0.000 0.901 319 L HN 0.236 nan 8.230 nan 0.000 0.433 320 A N -0.175 122.586 122.820 -0.099 0.000 1.873 320 A HA -0.166 4.152 4.320 -0.002 0.000 0.215 320 A C 2.106 179.613 177.584 -0.129 0.000 1.186 320 A CA 1.263 53.227 52.037 -0.123 0.000 0.616 320 A CB -0.556 18.358 19.000 -0.144 0.000 0.823 320 A HN 0.238 nan 8.150 nan 0.000 0.442 321 L N -0.269 120.878 121.223 -0.127 0.000 2.042 321 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 321 L C 2.475 179.304 176.870 -0.069 0.000 1.076 321 L CA 1.439 56.207 54.840 -0.120 0.000 0.749 321 L CB -0.856 41.115 42.059 -0.147 0.000 0.893 321 L HN 0.367 nan 8.230 nan 0.000 0.432 322 L N -1.302 119.883 121.223 -0.063 0.000 2.083 322 L HA -0.147 4.191 4.340 -0.002 0.000 0.209 322 L C 2.486 179.427 176.870 0.118 0.000 1.083 322 L CA 1.300 56.136 54.840 -0.006 0.000 0.752 322 L CB -1.118 40.986 42.059 0.074 0.000 0.899 322 L HN 0.406 nan 8.230 nan 0.000 0.433 323 G N 0.043 108.928 108.800 0.142 0.000 2.408 323 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.217 323 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.217 323 G C 1.559 176.602 174.900 0.237 0.000 1.150 323 G CA 0.507 45.742 45.100 0.224 0.000 0.776 323 G HN 0.245 nan 8.290 nan 0.000 0.542 324 I N -0.585 120.059 120.570 0.123 0.000 2.286 324 I HA -0.121 4.047 4.170 -0.002 0.000 0.248 324 I C 2.457 178.748 176.117 0.289 0.000 1.115 324 I CA 0.915 62.315 61.300 0.168 0.000 1.392 324 I CB -0.181 37.807 38.000 -0.021 0.000 1.065 324 I HN 0.423 nan 8.210 nan 0.000 0.418 325 W N 0.705 121.995 121.300 -0.017 0.000 2.333 325 W HA -0.319 4.340 4.660 -0.002 0.000 0.316 325 W C 2.322 178.878 176.519 0.062 0.000 1.215 325 W CA 1.550 58.858 57.345 -0.063 0.000 1.278 325 W CB -0.358 28.932 29.460 -0.283 0.000 1.154 325 W HN 0.121 nan 8.180 nan 0.000 0.486 326 Y N 0.429 120.887 120.300 0.262 0.000 2.314 326 Y HA -0.140 4.409 4.550 -0.002 0.000 0.293 326 Y C 2.450 178.450 175.900 0.167 0.000 1.129 326 Y CA 1.440 59.616 58.100 0.127 0.000 1.201 326 Y CB -1.076 37.440 38.460 0.094 0.000 0.999 326 Y HN -0.076 nan 8.280 nan 0.000 0.541 327 I N -0.196 120.585 120.570 0.352 0.000 2.235 327 I HA -0.255 3.914 4.170 -0.002 0.000 0.241 327 I C 1.334 177.593 176.117 0.237 0.000 1.085 327 I CA 1.552 63.034 61.300 0.304 0.000 1.378 327 I CB -0.318 37.920 38.000 0.397 0.000 1.076 327 I HN 0.146 nan 8.210 nan 0.000 0.415 328 N N -1.007 117.855 118.700 0.270 0.000 2.422 328 N HA -0.006 4.733 4.740 -0.002 0.000 0.181 328 N C 1.364 176.929 175.510 0.091 0.000 1.080 328 N CA 0.391 53.598 53.050 0.262 0.000 0.893 328 N CB 0.263 38.997 38.487 0.412 0.000 0.973 328 N HN 0.315 nan 8.380 nan 0.000 0.456 329 C N -1.244 117.960 119.300 -0.159 0.000 2.341 329 C HA 0.265 4.723 4.460 -0.002 0.000 0.372 329 C C 1.698 176.112 174.990 -0.961 0.000 1.430 329 C CA -0.289 58.255 59.018 -0.790 0.000 2.316 329 C CB -0.820 26.169 27.740 -1.253 0.000 2.416 329 C HN 0.327 nan 8.230 nan 0.000 0.583 330 F N 1.548 121.158 119.950 -0.566 0.000 2.558 330 F HA 0.236 4.762 4.527 -0.002 0.000 0.298 330 F C 2.004 177.793 175.800 -0.018 0.000 1.119 330 F CA 1.347 59.251 58.000 -0.161 0.000 1.451 330 F CB -0.580 38.440 39.000 0.033 0.000 1.091 330 F HN 0.423 nan 8.300 nan 0.000 0.563 331 G N 0.308 109.187 108.800 0.133 0.000 2.225 331 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.264 331 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.264 331 G C -0.114 174.876 174.900 0.151 0.000 1.060 331 G CA -0.111 45.064 45.100 0.124 0.000 0.833 331 G HN 0.310 nan 8.290 nan 0.000 0.498 332 C N 0.235 119.653 119.300 0.197 0.000 2.499 332 C HA 0.365 4.824 4.460 -0.002 0.000 0.386 332 C C 1.804 176.886 174.990 0.152 0.000 1.293 332 C CA -0.264 58.855 59.018 0.168 0.000 1.884 332 C CB 0.696 28.541 27.740 0.175 0.000 2.509 332 C HN 0.654 nan 8.230 nan 0.000 0.566 333 E N 0.573 120.841 120.200 0.113 0.000 2.216 333 E HA -0.063 4.286 4.350 -0.002 0.000 0.192 333 E C 1.166 177.843 176.600 0.128 0.000 0.988 333 E CA 0.924 57.378 56.400 0.090 0.000 0.834 333 E CB 0.302 30.026 29.700 0.040 0.000 0.772 333 E HN 0.900 nan 8.360 nan 0.000 0.479 334 T N -2.295 112.366 114.554 0.178 0.000 2.927 334 T HA 0.430 4.778 4.350 -0.002 0.000 0.286 334 T C -0.980 173.923 174.700 0.338 0.000 1.040 334 T CA -0.877 61.395 62.100 0.288 0.000 1.010 334 T CB 2.047 71.151 68.868 0.393 0.000 1.177 334 T HN 0.042 nan 8.240 nan 0.000 0.546 335 H N -0.345 118.863 119.070 0.229 0.000 3.096 335 H HA 0.634 5.189 4.556 -0.002 0.000 0.335 335 H C -0.849 174.374 175.328 -0.174 0.000 0.990 335 H CA -0.160 55.928 56.048 0.067 0.000 1.393 335 H CB 0.999 30.820 29.762 0.099 0.000 1.742 335 H HN 1.056 nan 8.280 nan 0.000 0.501 336 A N 5.664 128.022 122.820 -0.770 0.000 2.301 336 A HA 0.573 4.892 4.320 -0.002 0.000 0.298 336 A C -0.438 176.702 177.584 -0.739 0.000 1.185 336 A CA -0.663 50.738 52.037 -1.060 0.000 0.830 336 A CB 0.327 18.577 19.000 -1.250 0.000 1.112 336 A HN 0.763 nan 8.150 nan 0.000 0.508 337 M N 3.484 122.781 119.600 -0.505 0.000 2.078 337 M HA 0.343 4.821 4.480 -0.002 0.000 0.320 337 M C -1.285 174.927 176.300 -0.146 0.000 0.969 337 M CA 0.189 55.357 55.300 -0.220 0.000 0.929 337 M CB 1.044 33.586 32.600 -0.096 0.000 1.504 337 M HN 0.522 nan 8.290 nan 0.000 0.419 338 L N 5.993 127.122 121.223 -0.156 0.000 2.387 338 L HA 0.462 4.801 4.340 -0.002 0.000 0.259 338 L C -2.293 174.650 176.870 0.122 0.000 1.050 338 L CA -1.670 53.104 54.840 -0.109 0.000 0.922 338 L CB 0.477 42.289 42.059 -0.412 0.000 1.280 338 L HN 0.314 nan 8.230 nan 0.000 0.449 339 P HA 0.082 nan 4.420 nan 0.000 0.286 339 P C -1.036 176.426 177.300 0.270 0.000 1.269 339 P CA -0.329 62.941 63.100 0.283 0.000 0.787 339 P CB 0.890 32.700 31.700 0.184 0.000 0.920 340 Y N 2.243 122.651 120.300 0.180 0.000 2.667 340 Y HA 0.324 4.873 4.550 -0.002 0.000 0.340 340 Y C 0.312 176.273 175.900 0.103 0.000 1.303 340 Y CA 0.200 58.390 58.100 0.150 0.000 1.769 340 Y CB -0.325 38.264 38.460 0.215 0.000 1.804 340 Y HN 0.403 nan 8.280 nan 0.000 0.451 341 D N -0.199 120.285 120.400 0.140 0.000 2.614 341 D HA 0.078 4.716 4.640 -0.002 0.000 0.203 341 D C 0.525 176.884 176.300 0.100 0.000 1.312 341 D CA -0.299 53.785 54.000 0.140 0.000 0.889 341 D CB 1.090 42.009 40.800 0.199 0.000 1.615 341 D HN 0.084 nan 8.370 nan 0.000 0.567 342 Q N 2.243 122.050 119.800 0.012 0.000 2.170 342 Q HA -0.095 4.244 4.340 -0.002 0.000 0.203 342 Q C 0.755 176.797 176.000 0.070 0.000 0.976 342 Q CA 1.670 57.450 55.803 -0.038 0.000 0.858 342 Q CB -0.129 28.494 28.738 -0.190 0.000 0.907 342 Q HN 0.777 nan 8.270 nan 0.000 0.433 343 Y N -1.418 118.966 120.300 0.139 0.000 2.352 343 Y HA -0.118 4.431 4.550 -0.002 0.000 0.292 343 Y C 0.891 176.923 175.900 0.219 0.000 1.136 343 Y CA -0.112 58.095 58.100 0.179 0.000 1.227 343 Y CB 0.414 38.956 38.460 0.136 0.000 0.991 343 Y HN 0.102 nan 8.280 nan 0.000 0.545 344 L N 0.266 121.679 121.223 0.317 0.000 2.688 344 L HA -0.005 4.334 4.340 -0.002 0.000 0.234 344 L C 1.643 178.653 176.870 0.233 0.000 1.192 344 L CA 0.716 55.684 54.840 0.214 0.000 0.984 344 L CB -1.465 40.651 42.059 0.096 0.000 1.232 344 L HN 0.425 nan 8.230 nan 0.000 0.465 345 H N -2.214 116.935 119.070 0.131 0.000 2.541 345 H HA -0.023 4.532 4.556 -0.002 0.000 0.289 345 H C 1.149 176.547 175.328 0.117 0.000 1.054 345 H CA 0.948 57.058 56.048 0.104 0.000 1.250 345 H CB 0.144 29.945 29.762 0.066 0.000 1.369 345 H HN 0.006 nan 8.280 nan 0.000 0.578 346 R N -0.530 119.812 120.500 -0.263 0.000 2.577 346 R HA 0.097 4.436 4.340 -0.002 0.000 0.344 346 R C 0.540 176.852 176.300 0.021 0.000 1.037 346 R CA -0.258 55.721 56.100 -0.202 0.000 1.102 346 R CB -0.652 29.413 30.300 -0.392 0.000 1.313 346 R HN 0.336 nan 8.270 nan 0.000 0.561 347 F N 1.828 121.764 119.950 -0.024 0.000 2.113 347 F HA -0.066 4.460 4.527 -0.002 0.000 0.297 347 F C 2.099 177.992 175.800 0.154 0.000 1.103 347 F CA 1.565 59.610 58.000 0.075 0.000 1.248 347 F CB -0.021 39.045 39.000 0.109 0.000 0.999 347 F HN 0.095 nan 8.300 nan 0.000 0.475 348 A N 0.247 123.169 122.820 0.171 0.000 1.902 348 A HA -0.049 4.270 4.320 -0.002 0.000 0.217 348 A C 2.393 179.979 177.584 0.005 0.000 1.181 348 A CA 1.730 53.799 52.037 0.052 0.000 0.623 348 A CB -1.538 17.503 19.000 0.068 0.000 0.818 348 A HN 0.462 nan 8.150 nan 0.000 0.443 349 A N -1.531 121.295 122.820 0.010 0.000 1.933 349 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 349 A C 2.123 179.646 177.584 -0.100 0.000 1.175 349 A CA 1.663 53.683 52.037 -0.028 0.000 0.628 349 A CB -0.770 18.215 19.000 -0.025 0.000 0.814 349 A HN 0.748 nan 8.150 nan 0.000 0.444 350 Y N -0.769 119.372 120.300 -0.265 0.000 2.145 350 Y HA -0.161 4.388 4.550 -0.002 0.000 0.286 350 Y C 1.724 177.294 175.900 -0.550 0.000 1.145 350 Y CA 1.788 59.624 58.100 -0.441 0.000 1.148 350 Y CB -0.433 37.679 38.460 -0.580 0.000 0.981 350 Y HN 0.265 nan 8.280 nan 0.000 0.507 351 F N 0.297 119.998 119.950 -0.415 0.000 2.748 351 F HA -0.049 4.477 4.527 -0.002 0.000 0.299 351 F C 2.472 178.084 175.800 -0.313 0.000 1.154 351 F CA 0.942 58.665 58.000 -0.461 0.000 1.446 351 F CB -0.239 38.471 39.000 -0.483 0.000 1.112 351 F HN 0.169 nan 8.300 nan 0.000 0.584 352 Q N 0.295 120.018 119.800 -0.128 0.000 2.119 352 Q HA -0.240 4.098 4.340 -0.002 0.000 0.201 352 Q C 2.269 178.187 176.000 -0.137 0.000 0.972 352 Q CA 1.509 57.271 55.803 -0.068 0.000 0.847 352 Q CB -0.004 28.708 28.738 -0.043 0.000 0.903 352 Q HN 0.526 nan 8.270 nan 0.000 0.433 353 Q N -1.089 118.546 119.800 -0.274 0.000 2.061 353 Q HA -0.064 4.275 4.340 -0.002 0.000 0.195 353 Q C 1.980 177.761 176.000 -0.366 0.000 0.967 353 Q CA 1.140 56.758 55.803 -0.309 0.000 0.829 353 Q CB -0.280 28.228 28.738 -0.384 0.000 0.900 353 Q HN 0.459 nan 8.270 nan 0.000 0.450 354 G N 1.155 109.598 108.800 -0.594 0.000 2.505 354 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.220 354 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.220 354 G C 1.230 176.014 174.900 -0.194 0.000 1.145 354 G CA 1.292 46.059 45.100 -0.554 0.000 0.761 354 G HN 0.445 nan 8.290 nan 0.000 0.571 355 D N -0.018 120.351 120.400 -0.051 0.000 2.146 355 D HA 0.033 4.672 4.640 -0.002 0.000 0.209 355 D C 2.773 179.089 176.300 0.027 0.000 0.973 355 D CA 0.570 54.602 54.000 0.055 0.000 0.860 355 D CB -0.172 40.689 40.800 0.103 0.000 1.015 355 D HN 0.287 nan 8.370 nan 0.000 0.465 356 M N 0.474 120.071 119.600 -0.005 0.000 2.117 356 M HA -0.123 4.355 4.480 -0.002 0.000 0.262 356 M C 2.202 178.487 176.300 -0.026 0.000 1.065 356 M CA 1.348 56.644 55.300 -0.006 0.000 1.114 356 M CB -0.228 32.363 32.600 -0.015 0.000 1.361 356 M HN 0.025 nan 8.290 nan 0.000 0.408 357 E N -0.288 119.874 120.200 -0.064 0.000 2.274 357 E HA -0.105 4.244 4.350 -0.002 0.000 0.194 357 E C 1.687 178.264 176.600 -0.039 0.000 0.996 357 E CA 0.977 57.340 56.400 -0.061 0.000 0.840 357 E CB 0.265 29.905 29.700 -0.101 0.000 0.772 357 E HN 0.373 nan 8.360 nan 0.000 0.491 358 S N 0.715 116.395 115.700 -0.032 0.000 2.356 358 S HA 0.006 4.475 4.470 -0.002 0.000 0.219 358 S C 1.257 175.861 174.600 0.006 0.000 1.036 358 S CA 0.747 58.937 58.200 -0.017 0.000 0.965 358 S CB 0.033 63.243 63.200 0.017 0.000 0.864 358 S HN 0.290 nan 8.310 nan 0.000 0.471 359 N N 0.980 119.715 118.700 0.058 0.000 2.235 359 N HA 0.180 4.919 4.740 -0.002 0.000 0.209 359 N C 0.392 175.918 175.510 0.026 0.000 1.122 359 N CA 0.025 53.138 53.050 0.105 0.000 0.845 359 N CB 0.417 39.071 38.487 0.278 0.000 1.004 359 N HN 0.304 nan 8.380 nan 0.000 0.499 360 G N 0.959 109.766 108.800 0.011 0.000 3.343 360 G HA2 0.140 4.099 3.960 -0.002 0.000 0.264 360 G HA3 0.140 4.099 3.960 -0.002 0.000 0.264 360 G C 0.246 175.160 174.900 0.024 0.000 0.884 360 G CA -0.149 44.944 45.100 -0.013 0.000 1.916 360 G HN -0.108 nan 8.290 nan 0.000 0.618 361 K N 0.357 120.776 120.400 0.032 0.000 2.400 361 K HA 0.380 4.699 4.320 -0.002 0.000 0.246 361 K C -0.424 176.267 176.600 0.152 0.000 0.995 361 K CA -1.022 55.336 56.287 0.118 0.000 0.840 361 K CB 1.937 34.496 32.500 0.099 0.000 1.293 361 K HN 0.443 nan 8.250 nan 0.000 0.445 362 Y N -1.627 118.648 120.300 -0.041 0.000 2.729 362 Y HA 0.414 4.963 4.550 -0.002 0.000 0.266 362 Y C -0.350 175.521 175.900 -0.048 0.000 1.064 362 Y CA -0.565 57.486 58.100 -0.082 0.000 1.251 362 Y CB 0.841 39.250 38.460 -0.085 0.000 1.379 362 Y HN 0.142 nan 8.280 nan 0.000 0.569 363 I N 3.378 123.734 120.570 -0.357 0.000 2.378 363 I HA 0.271 4.440 4.170 -0.002 0.000 0.291 363 I C 0.566 176.652 176.117 -0.052 0.000 0.992 363 I CA -0.635 60.468 61.300 -0.328 0.000 1.154 363 I CB 1.602 39.369 38.000 -0.389 0.000 1.315 363 I HN 0.342 nan 8.210 nan 0.000 0.448 364 T N 2.211 116.757 114.554 -0.012 0.000 2.788 364 T HA 0.212 4.561 4.350 -0.002 0.000 0.280 364 T C 1.194 175.976 174.700 0.136 0.000 0.984 364 T CA -0.501 61.652 62.100 0.089 0.000 0.972 364 T CB 1.400 70.305 68.868 0.062 0.000 1.039 364 T HN 0.661 nan 8.240 nan 0.000 0.530 365 K N 0.123 120.589 120.400 0.111 0.000 2.160 365 K HA -0.140 4.179 4.320 -0.002 0.000 0.206 365 K C 2.045 178.562 176.600 -0.139 0.000 1.047 365 K CA 1.707 57.893 56.287 -0.168 0.000 0.930 365 K CB -0.498 31.734 32.500 -0.447 0.000 0.720 365 K HN 0.735 nan 8.250 nan 0.000 0.450 366 S N -1.546 114.119 115.700 -0.059 0.000 2.593 366 S HA 0.175 4.644 4.470 -0.002 0.000 0.217 366 S C 1.186 175.775 174.600 -0.019 0.000 0.966 366 S CA 0.302 58.475 58.200 -0.045 0.000 0.914 366 S CB 0.544 63.724 63.200 -0.033 0.000 0.776 366 S HN 0.519 nan 8.310 nan 0.000 0.523 367 G N 0.549 109.348 108.800 -0.002 0.000 2.175 367 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.244 367 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.244 367 G C 0.163 175.033 174.900 -0.050 0.000 0.982 367 G CA 0.132 45.220 45.100 -0.021 0.000 0.641 367 G HN 0.595 nan 8.290 nan 0.000 0.527 368 T N 1.263 115.794 114.554 -0.039 0.000 2.897 368 T HA 0.470 4.818 4.350 -0.002 0.000 0.294 368 T C 0.651 175.302 174.700 -0.082 0.000 1.004 368 T CA -0.195 61.879 62.100 -0.044 0.000 1.106 368 T CB 1.532 70.390 68.868 -0.016 0.000 0.949 368 T HN 0.500 nan 8.240 nan 0.000 0.520 369 R N 2.298 122.744 120.500 -0.091 0.000 2.438 369 R HA 0.335 4.673 4.340 -0.002 0.000 0.287 369 R C 0.261 176.503 176.300 -0.097 0.000 1.077 369 R CA -0.592 55.436 56.100 -0.120 0.000 1.034 369 R CB 0.363 30.638 30.300 -0.042 0.000 0.993 369 R HN 0.582 nan 8.270 nan 0.000 0.459 370 V N 1.403 121.225 119.914 -0.153 0.000 2.963 370 V HA 0.102 4.220 4.120 -0.002 0.000 0.306 370 V C 0.252 176.187 176.094 -0.265 0.000 1.077 370 V CA -0.134 61.968 62.300 -0.330 0.000 1.124 370 V CB 1.218 32.664 31.823 -0.629 0.000 0.987 370 V HN 0.992 nan 8.190 nan 0.000 0.487 371 D N 0.790 121.026 120.400 -0.274 0.000 2.720 371 D HA 0.239 4.878 4.640 -0.002 0.000 0.285 371 D C -0.079 176.218 176.300 -0.004 0.000 1.359 371 D CA 0.005 53.960 54.000 -0.075 0.000 0.818 371 D CB -0.442 40.376 40.800 0.030 0.000 1.108 371 D HN 1.053 nan 8.370 nan 0.000 0.474 372 H N -3.451 115.614 119.070 -0.009 0.000 2.981 372 H HA 0.515 5.070 4.556 -0.002 0.000 0.327 372 H C -0.699 174.567 175.328 -0.104 0.000 1.342 372 H CA -0.958 55.078 56.048 -0.021 0.000 1.123 372 H CB 0.390 30.142 29.762 -0.016 0.000 1.851 372 H HN -0.293 nan 8.280 nan 0.000 0.531 373 Q N 0.554 120.401 119.800 0.079 0.000 2.354 373 Q HA 0.354 4.692 4.340 -0.002 0.000 0.244 373 Q C 0.245 176.023 176.000 -0.370 0.000 0.969 373 Q CA 0.540 56.286 55.803 -0.095 0.000 0.885 373 Q CB 1.649 30.372 28.738 -0.025 0.000 1.241 373 Q HN 0.991 nan 8.270 nan 0.000 0.461 374 T N -2.958 111.223 114.554 -0.622 0.000 2.548 374 T HA 0.531 4.879 4.350 -0.002 0.000 0.214 374 T C 0.543 174.560 174.700 -1.137 0.000 0.873 374 T CA -0.256 60.996 62.100 -1.414 0.000 1.180 374 T CB -0.434 67.924 68.868 -0.850 0.000 1.960 374 T HN 0.594 nan 8.240 nan 0.000 0.505 375 G N 3.476 111.832 108.800 -0.739 0.000 2.287 375 G HA2 0.436 4.394 3.960 -0.002 0.000 0.235 375 G HA3 0.436 4.394 3.960 -0.002 0.000 0.235 375 G C -2.149 172.725 174.900 -0.042 0.000 1.258 375 G CA -0.565 44.447 45.100 -0.146 0.000 0.884 375 G HN 0.686 nan 8.290 nan 0.000 0.518 376 P HA 0.371 nan 4.420 nan 0.000 0.281 376 P C -0.226 177.146 177.300 0.121 0.000 1.281 376 P CA -0.796 62.377 63.100 0.121 0.000 0.811 376 P CB 1.550 33.376 31.700 0.210 0.000 1.154 377 I N 0.701 121.350 120.570 0.131 0.000 2.379 377 I HA 0.115 4.284 4.170 -0.002 0.000 0.290 377 I C 0.263 176.542 176.117 0.271 0.000 1.063 377 I CA -0.519 60.861 61.300 0.132 0.000 1.351 377 I CB 0.766 38.801 38.000 0.060 0.000 1.410 377 I HN -0.029 nan 8.210 nan 0.000 0.505 378 V N 7.598 127.652 119.914 0.233 0.000 2.481 378 V HA 0.458 4.576 4.120 -0.002 0.000 0.286 378 V C -0.238 176.036 176.094 0.300 0.000 1.042 378 V CA -0.261 62.192 62.300 0.254 0.000 0.928 378 V CB 1.105 33.021 31.823 0.156 0.000 0.986 378 V HN 0.808 nan 8.190 nan 0.000 0.462 379 W N 2.567 123.845 121.300 -0.036 0.000 2.923 379 W HA 0.855 5.513 4.660 -0.002 0.000 0.373 379 W C -0.212 176.257 176.519 -0.083 0.000 1.205 379 W CA -0.692 56.606 57.345 -0.079 0.000 1.180 379 W CB 1.156 30.532 29.460 -0.140 0.000 1.477 379 W HN 1.061 nan 8.180 nan 0.000 0.581 380 G N 0.701 109.488 108.800 -0.022 0.000 2.353 380 G HA2 0.369 4.327 3.960 -0.002 0.000 0.308 380 G HA3 0.369 4.327 3.960 -0.002 0.000 0.308 380 G C -2.376 172.625 174.900 0.169 0.000 1.418 380 G CA -0.753 44.262 45.100 -0.141 0.000 0.966 380 G HN 0.645 nan 8.290 nan 0.000 0.638 381 E N -0.010 120.363 120.200 0.287 0.000 2.366 381 E HA 0.698 5.047 4.350 -0.002 0.000 0.278 381 E C -2.524 174.150 176.600 0.122 0.000 0.923 381 E CA -1.508 55.047 56.400 0.259 0.000 0.761 381 E CB 2.985 32.922 29.700 0.396 0.000 1.231 381 E HN 0.428 nan 8.360 nan 0.000 0.443 382 P HA 0.124 nan 4.420 nan 0.000 0.268 382 P C 0.082 177.234 177.300 -0.247 0.000 1.208 382 P CA -0.183 62.901 63.100 -0.027 0.000 0.777 382 P CB 0.465 32.191 31.700 0.043 0.000 0.875 383 G N 1.315 109.818 108.800 -0.494 0.000 2.150 383 G HA2 0.186 4.144 3.960 -0.002 0.000 0.250 383 G HA3 0.186 4.144 3.960 -0.002 0.000 0.250 383 G C 0.980 175.422 174.900 -0.763 0.000 1.179 383 G CA 0.843 45.158 45.100 -1.308 0.000 0.934 383 G HN 0.953 nan 8.290 nan 0.000 0.453 384 T N 0.049 114.137 114.554 -0.776 0.000 11.026 384 T HA -0.350 3.998 4.350 -0.002 0.000 0.370 384 T C 1.595 176.069 174.700 -0.378 0.000 1.769 384 T CA 1.535 63.356 62.100 -0.466 0.000 2.867 384 T CB -1.679 67.115 68.868 -0.125 0.000 2.395 384 T HN 0.547 nan 8.240 nan 0.000 0.767 385 N N 2.343 120.889 118.700 -0.257 0.000 2.025 385 N HA 0.069 4.808 4.740 -0.002 0.000 0.194 385 N C 2.269 177.597 175.510 -0.303 0.000 1.044 385 N CA 2.192 55.145 53.050 -0.161 0.000 0.851 385 N CB -1.373 37.061 38.487 -0.088 0.000 1.036 385 N HN 0.840 nan 8.380 nan 0.000 0.422 386 G N 0.709 109.267 108.800 -0.402 0.000 2.422 386 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.218 386 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.218 386 G C 1.384 175.585 174.900 -1.165 0.000 1.146 386 G CA 0.790 45.439 45.100 -0.751 0.000 0.769 386 G HN 0.432 nan 8.290 nan 0.000 0.547 387 Q N -0.324 118.694 119.800 -1.303 0.000 2.135 387 Q HA -0.165 4.173 4.340 -0.002 0.000 0.204 387 Q C 1.551 176.938 176.000 -1.021 0.000 0.981 387 Q CA 1.130 55.757 55.803 -1.960 0.000 0.856 387 Q CB -0.131 27.740 28.738 -1.445 0.000 0.902 387 Q HN 0.583 nan 8.270 nan 0.000 0.425 388 H N -1.445 117.347 119.070 -0.463 0.000 2.517 388 H HA 0.300 4.855 4.556 -0.002 0.000 0.282 388 H C 0.649 175.868 175.328 -0.180 0.000 1.023 388 H CA 0.645 56.550 56.048 -0.238 0.000 1.169 388 H CB 0.767 30.427 29.762 -0.169 0.000 1.454 388 H HN 0.393 nan 8.280 nan 0.000 0.556 389 A N 0.359 123.049 122.820 -0.216 0.000 2.016 389 A HA 0.125 4.444 4.320 -0.002 0.000 0.202 389 A C 1.049 178.671 177.584 0.063 0.000 1.632 389 A CA 0.153 52.138 52.037 -0.086 0.000 0.891 389 A CB -0.101 18.842 19.000 -0.094 0.000 1.103 389 A HN 0.218 nan 8.150 nan 0.000 0.547 390 F N -3.801 116.301 119.950 0.254 0.000 2.781 390 F HA 0.486 5.012 4.527 -0.002 0.000 0.322 390 F C 0.966 177.010 175.800 0.407 0.000 1.108 390 F CA -1.026 57.154 58.000 0.301 0.000 1.179 390 F CB -0.309 38.887 39.000 0.325 0.000 1.072 390 F HN 0.056 nan 8.300 nan 0.000 0.545 391 Y N 1.719 122.109 120.300 0.149 0.000 2.403 391 Y HA -0.154 4.395 4.550 -0.002 0.000 0.291 391 Y C 2.666 178.785 175.900 0.365 0.000 1.143 391 Y CA 1.462 59.734 58.100 0.288 0.000 1.257 391 Y CB -0.756 37.832 38.460 0.213 0.000 0.984 391 Y HN 0.342 nan 8.280 nan 0.000 0.550 392 Q N 0.651 120.702 119.800 0.418 0.000 2.096 392 Q HA -0.213 4.126 4.340 -0.002 0.000 0.204 392 Q C 2.167 178.323 176.000 0.261 0.000 0.982 392 Q CA 1.946 57.929 55.803 0.302 0.000 0.850 392 Q CB -0.758 28.102 28.738 0.203 0.000 0.901 392 Q HN 0.616 nan 8.270 nan 0.000 0.422 393 L N -0.713 120.666 121.223 0.259 0.000 2.156 393 L HA 0.011 4.349 4.340 -0.002 0.000 0.208 393 L C 2.063 179.034 176.870 0.169 0.000 1.095 393 L CA 0.928 55.880 54.840 0.186 0.000 0.770 393 L CB -0.103 42.058 42.059 0.169 0.000 0.914 393 L HN 0.336 nan 8.230 nan 0.000 0.439 394 I N -0.968 119.721 120.570 0.199 0.000 2.394 394 I HA -0.279 3.890 4.170 -0.002 0.000 0.251 394 I C 2.027 178.134 176.117 -0.017 0.000 1.136 394 I CA 1.174 62.510 61.300 0.060 0.000 1.425 394 I CB -0.370 37.591 38.000 -0.065 0.000 1.079 394 I HN 0.346 nan 8.210 nan 0.000 0.425 395 H N 0.102 119.257 119.070 0.141 0.000 2.384 395 H HA 0.042 4.597 4.556 -0.002 0.000 0.300 395 H C 1.265 176.624 175.328 0.052 0.000 1.057 395 H CA 0.961 57.107 56.048 0.163 0.000 1.370 395 H CB 0.329 30.277 29.762 0.310 0.000 1.417 395 H HN 0.269 nan 8.280 nan 0.000 0.527 396 Q N -0.082 119.792 119.800 0.123 0.000 2.112 396 Q HA 0.223 4.562 4.340 -0.002 0.000 0.222 396 Q C 0.536 176.547 176.000 0.018 0.000 0.798 396 Q CA -0.203 55.594 55.803 -0.010 0.000 1.060 396 Q CB 2.058 30.716 28.738 -0.132 0.000 1.184 396 Q HN 0.310 nan 8.270 nan 0.000 0.475 397 G N 0.576 109.408 108.800 0.053 0.000 2.494 397 G HA2 0.154 4.112 3.960 -0.002 0.000 0.270 397 G HA3 0.154 4.112 3.960 -0.002 0.000 0.270 397 G C 0.836 175.755 174.900 0.032 0.000 1.423 397 G CA 0.302 45.429 45.100 0.045 0.000 1.055 397 G HN 0.192 nan 8.290 nan 0.000 0.536 398 T N -2.445 112.125 114.554 0.028 0.000 3.023 398 T HA 0.267 4.616 4.350 -0.002 0.000 0.253 398 T C 0.320 175.040 174.700 0.033 0.000 1.038 398 T CA 0.036 62.152 62.100 0.027 0.000 0.962 398 T CB 0.277 69.156 68.868 0.019 0.000 1.018 398 T HN 0.346 nan 8.240 nan 0.000 0.521 399 E N 1.497 121.717 120.200 0.033 0.000 2.266 399 E HA 0.508 4.857 4.350 -0.002 0.000 0.277 399 E C -0.629 175.997 176.600 0.043 0.000 1.018 399 E CA -0.436 55.987 56.400 0.038 0.000 0.840 399 E CB 1.323 31.039 29.700 0.026 0.000 1.082 399 E HN 0.311 nan 8.360 nan 0.000 0.395 400 M N 3.860 123.488 119.600 0.047 0.000 2.108 400 M HA 0.369 4.847 4.480 -0.002 0.000 0.354 400 M C -1.349 174.951 176.300 0.001 0.000 1.229 400 M CA -0.138 55.171 55.300 0.015 0.000 1.081 400 M CB 0.281 32.902 32.600 0.035 0.000 1.606 400 M HN 0.516 nan 8.290 nan 0.000 0.467 401 I N 7.686 128.235 120.570 -0.035 0.000 2.521 401 I HA 0.364 4.532 4.170 -0.002 0.000 0.277 401 I C -2.306 173.733 176.117 -0.129 0.000 1.054 401 I CA -1.965 59.329 61.300 -0.011 0.000 1.117 401 I CB 1.391 39.449 38.000 0.098 0.000 1.217 401 I HN 0.474 nan 8.210 nan 0.000 0.469 402 P HA 0.054 nan 4.420 nan 0.000 0.264 402 P C -0.878 176.288 177.300 -0.224 0.000 1.193 402 P CA 0.017 62.968 63.100 -0.249 0.000 0.763 402 P CB 0.409 32.028 31.700 -0.134 0.000 0.810 403 C N 3.072 122.280 119.300 -0.154 0.000 2.498 403 C HA 0.392 4.851 4.460 -0.002 0.000 0.316 403 C C -0.347 174.661 174.990 0.030 0.000 1.209 403 C CA -0.379 58.536 59.018 -0.171 0.000 1.518 403 C CB 1.406 29.134 27.740 -0.020 0.000 2.147 403 C HN 0.491 nan 8.230 nan 0.000 0.483 404 D N 1.778 122.144 120.400 -0.056 0.000 2.349 404 D HA 0.486 5.124 4.640 -0.002 0.000 0.232 404 D C -0.821 175.594 176.300 0.192 0.000 1.071 404 D CA 0.024 54.142 54.000 0.197 0.000 0.832 404 D CB 0.694 41.668 40.800 0.291 0.000 1.086 404 D HN 0.260 nan 8.370 nan 0.000 0.504 405 F N 2.338 122.383 119.950 0.159 0.000 2.404 405 F HA 0.426 4.951 4.527 -0.002 0.000 0.354 405 F C -0.112 175.994 175.800 0.509 0.000 1.122 405 F CA -0.707 57.438 58.000 0.240 0.000 1.080 405 F CB 0.818 39.718 39.000 -0.166 0.000 1.131 405 F HN 0.050 nan 8.300 nan 0.000 0.471 406 L N 5.013 126.643 121.223 0.678 0.000 2.341 406 L HA 0.740 5.079 4.340 -0.002 0.000 0.267 406 L C -0.760 176.251 176.870 0.235 0.000 1.009 406 L CA -0.631 54.523 54.840 0.523 0.000 0.819 406 L CB 2.364 44.717 42.059 0.489 0.000 1.323 406 L HN 0.568 nan 8.230 nan 0.000 0.425 407 I N 1.942 122.314 120.570 -0.329 0.000 2.771 407 I HA 0.402 4.571 4.170 -0.002 0.000 0.291 407 I C -2.881 172.544 176.117 -1.153 0.000 1.527 407 I CA -1.346 59.577 61.300 -0.628 0.000 1.024 407 I CB 3.305 40.703 38.000 -1.003 0.000 1.388 407 I HN 0.414 nan 8.210 nan 0.000 0.447 408 P HA 0.204 nan 4.420 nan 0.000 0.292 408 P C 0.315 177.506 177.300 -0.183 0.000 1.283 408 P CA -0.269 62.501 63.100 -0.550 0.000 0.835 408 P CB 2.341 34.061 31.700 0.034 0.000 1.017 409 V N 2.497 122.325 119.914 -0.144 0.000 2.358 409 V HA -0.167 3.952 4.120 -0.002 0.000 0.246 409 V C 1.312 177.477 176.094 0.117 0.000 1.047 409 V CA 1.785 64.077 62.300 -0.013 0.000 1.035 409 V CB -0.838 30.963 31.823 -0.036 0.000 0.658 409 V HN 0.590 nan 8.190 nan 0.000 0.452 410 Q N -0.035 119.781 119.800 0.026 0.000 2.257 410 Q HA 0.374 4.712 4.340 -0.002 0.000 0.255 410 Q C -0.102 175.778 176.000 -0.200 0.000 0.920 410 Q CA -0.101 55.669 55.803 -0.055 0.000 0.927 410 Q CB 1.783 30.512 28.738 -0.015 0.000 1.229 410 Q HN 0.329 nan 8.270 nan 0.000 0.433 411 T N 0.968 115.258 114.554 -0.439 0.000 2.922 411 T HA 0.060 4.408 4.350 -0.002 0.000 0.285 411 T C 0.945 175.517 174.700 -0.213 0.000 1.005 411 T CA -0.408 61.413 62.100 -0.464 0.000 1.061 411 T CB 0.881 69.336 68.868 -0.689 0.000 1.007 411 T HN 0.497 nan 8.240 nan 0.000 0.502 412 Q N 1.490 121.199 119.800 -0.152 0.000 2.435 412 Q HA 0.019 4.357 4.340 -0.002 0.000 0.207 412 Q C -0.082 175.602 176.000 -0.527 0.000 0.956 412 Q CA 0.990 56.629 55.803 -0.273 0.000 0.917 412 Q CB 0.123 28.755 28.738 -0.177 0.000 0.997 412 Q HN 0.627 nan 8.270 nan 0.000 0.497 413 H N 0.344 119.379 119.070 -0.058 0.000 2.488 413 H HA 0.183 4.738 4.556 -0.002 0.000 0.237 413 H C -2.099 173.176 175.328 -0.087 0.000 1.395 413 H CA -1.699 54.306 56.048 -0.071 0.000 1.491 413 H CB 1.078 30.790 29.762 -0.083 0.000 1.567 413 H HN 0.019 nan 8.280 nan 0.000 0.508 414 P HA 0.029 nan 4.420 nan 0.000 0.238 414 P C 0.787 178.103 177.300 0.028 0.000 1.714 414 P CA -0.083 63.019 63.100 0.003 0.000 0.908 414 P CB -0.849 30.840 31.700 -0.018 0.000 1.893 415 I N -3.402 117.182 120.570 0.023 0.000 2.938 415 I HA 0.170 4.339 4.170 -0.002 0.000 0.285 415 I C 0.806 176.963 176.117 0.067 0.000 1.182 415 I CA -0.634 60.672 61.300 0.009 0.000 1.388 415 I CB -0.020 37.931 38.000 -0.083 0.000 1.390 415 I HN -0.037 nan 8.210 nan 0.000 0.600 416 R N 2.246 122.785 120.500 0.064 0.000 3.251 416 R HA -0.170 4.169 4.340 -0.002 0.000 0.249 416 R C -0.272 176.073 176.300 0.076 0.000 0.949 416 R CA 0.633 56.785 56.100 0.086 0.000 0.645 416 R CB -1.196 29.198 30.300 0.155 0.000 1.065 416 R HN 0.792 nan 8.270 nan 0.000 0.452 417 K N -1.905 118.526 120.400 0.051 0.000 3.016 417 K HA -0.263 4.056 4.320 -0.002 0.000 0.262 417 K C 0.891 177.523 176.600 0.054 0.000 1.043 417 K CA 1.509 57.821 56.287 0.041 0.000 0.761 417 K CB -2.098 30.420 32.500 0.030 0.000 1.230 417 K HN 0.978 nan 8.250 nan 0.000 0.485 418 G N -0.337 108.509 108.800 0.076 0.000 2.143 418 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.249 418 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.249 418 G C 0.715 175.689 174.900 0.123 0.000 0.981 418 G CA 0.433 45.594 45.100 0.101 0.000 0.665 418 G HN 0.346 nan 8.290 nan 0.000 0.528 419 L N 0.200 121.493 121.223 0.117 0.000 2.042 419 L HA 0.066 4.405 4.340 -0.002 0.000 0.210 419 L C 2.404 179.315 176.870 0.069 0.000 1.076 419 L CA 3.159 58.042 54.840 0.072 0.000 0.749 419 L CB -0.588 41.493 42.059 0.037 0.000 0.893 419 L HN 0.424 nan 8.230 nan 0.000 0.432 420 H N -2.292 116.812 119.070 0.057 0.000 2.357 420 H HA -0.135 4.420 4.556 -0.002 0.000 0.301 420 H C 2.116 177.510 175.328 0.109 0.000 1.082 420 H CA 1.919 58.007 56.048 0.066 0.000 1.342 420 H CB -0.205 29.592 29.762 0.058 0.000 1.389 420 H HN 0.478 nan 8.280 nan 0.000 0.511 421 H N 0.625 119.780 119.070 0.142 0.000 2.462 421 H HA -0.031 4.524 4.556 -0.002 0.000 0.292 421 H C 2.217 177.574 175.328 0.048 0.000 1.049 421 H CA 1.385 57.481 56.048 0.079 0.000 1.334 421 H CB 0.188 29.980 29.762 0.050 0.000 1.404 421 H HN 0.242 nan 8.280 nan 0.000 0.544 422 K N 0.326 120.764 120.400 0.062 0.000 2.002 422 K HA -0.124 4.195 4.320 -0.002 0.000 0.209 422 K C 2.007 178.587 176.600 -0.034 0.000 1.048 422 K CA 1.927 58.208 56.287 -0.011 0.000 0.930 422 K CB -0.219 32.287 32.500 0.011 0.000 0.714 422 K HN 0.313 nan 8.250 nan 0.000 0.438 423 I N 1.241 121.804 120.570 -0.010 0.000 2.286 423 I HA -0.273 3.895 4.170 -0.002 0.000 0.248 423 I C 2.436 178.567 176.117 0.023 0.000 1.115 423 I CA 0.587 61.884 61.300 -0.005 0.000 1.392 423 I CB -0.258 37.730 38.000 -0.020 0.000 1.065 423 I HN 0.238 nan 8.210 nan 0.000 0.418 424 L N 0.742 121.981 121.223 0.027 0.000 2.017 424 L HA -0.189 4.149 4.340 -0.002 0.000 0.208 424 L C 2.338 179.228 176.870 0.033 0.000 1.073 424 L CA 1.843 56.733 54.840 0.083 0.000 0.745 424 L CB -0.442 41.658 42.059 0.069 0.000 0.894 424 L HN 0.110 nan 8.230 nan 0.000 0.432 425 L N -0.678 120.449 121.223 -0.159 0.000 2.017 425 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 425 L C 2.698 179.561 176.870 -0.012 0.000 1.073 425 L CA 1.346 56.091 54.840 -0.160 0.000 0.745 425 L CB -0.963 40.944 42.059 -0.253 0.000 0.894 425 L HN 0.383 nan 8.230 nan 0.000 0.432 426 A N -0.041 122.764 122.820 -0.024 0.000 1.940 426 A HA -0.240 4.079 4.320 -0.002 0.000 0.219 426 A C 2.106 179.686 177.584 -0.006 0.000 1.176 426 A CA 2.065 54.092 52.037 -0.017 0.000 0.631 426 A CB -0.651 18.336 19.000 -0.022 0.000 0.814 426 A HN 0.504 nan 8.150 nan 0.000 0.446 427 N N -1.413 117.312 118.700 0.042 0.000 2.171 427 N HA -0.115 4.624 4.740 -0.002 0.000 0.184 427 N C 1.611 177.107 175.510 -0.024 0.000 1.021 427 N CA 1.455 54.548 53.050 0.071 0.000 0.854 427 N CB -0.371 38.233 38.487 0.196 0.000 0.994 427 N HN 0.557 nan 8.380 nan 0.000 0.426 428 F N 2.343 122.107 119.950 -0.310 0.000 2.091 428 F HA -0.162 4.363 4.527 -0.002 0.000 0.299 428 F C 2.071 177.629 175.800 -0.403 0.000 1.103 428 F CA 1.320 58.915 58.000 -0.675 0.000 1.228 428 F CB -0.331 38.335 39.000 -0.557 0.000 0.984 428 F HN -0.082 nan 8.300 nan 0.000 0.477 429 L N -0.167 120.941 121.223 -0.192 0.000 2.044 429 L HA -0.080 4.259 4.340 -0.002 0.000 0.205 429 L C 2.857 179.549 176.870 -0.296 0.000 1.075 429 L CA 1.034 55.718 54.840 -0.260 0.000 0.747 429 L CB -1.281 40.730 42.059 -0.079 0.000 0.903 429 L HN 0.213 nan 8.230 nan 0.000 0.435 430 A N -0.626 122.079 122.820 -0.192 0.000 1.908 430 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 430 A C 2.295 179.780 177.584 -0.164 0.000 1.181 430 A CA 1.360 53.303 52.037 -0.155 0.000 0.627 430 A CB -0.396 18.550 19.000 -0.089 0.000 0.818 430 A HN 0.384 nan 8.150 nan 0.000 0.445 431 Q N -0.364 119.337 119.800 -0.165 0.000 2.050 431 Q HA -0.154 4.184 4.340 -0.002 0.000 0.202 431 Q C 2.450 178.256 176.000 -0.323 0.000 0.980 431 Q CA 2.356 58.114 55.803 -0.074 0.000 0.840 431 Q CB -1.129 27.720 28.738 0.185 0.000 0.898 431 Q HN 0.880 nan 8.270 nan 0.000 0.424 432 T N -1.801 112.329 114.554 -0.707 0.000 2.867 432 T HA -0.113 4.236 4.350 -0.002 0.000 0.268 432 T C 1.707 176.179 174.700 -0.379 0.000 1.057 432 T CA 1.305 62.988 62.100 -0.694 0.000 1.136 432 T CB -0.034 68.316 68.868 -0.862 0.000 0.874 432 T HN 0.332 nan 8.240 nan 0.000 0.466 433 E N 1.437 121.441 120.200 -0.325 0.000 2.031 433 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 433 E C 2.501 178.997 176.600 -0.174 0.000 0.994 433 E CA 1.076 57.327 56.400 -0.250 0.000 0.800 433 E CB -0.455 29.112 29.700 -0.223 0.000 0.752 433 E HN 0.635 nan 8.360 nan 0.000 0.447 434 A N 0.940 123.687 122.820 -0.122 0.000 1.877 434 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 434 A C 2.104 179.720 177.584 0.052 0.000 1.186 434 A CA 1.066 53.073 52.037 -0.049 0.000 0.620 434 A CB -0.642 18.349 19.000 -0.014 0.000 0.822 434 A HN 0.311 nan 8.150 nan 0.000 0.443 435 L N -0.746 120.498 121.223 0.034 0.000 2.043 435 L HA -0.198 4.141 4.340 -0.002 0.000 0.212 435 L C 2.617 179.474 176.870 -0.021 0.000 1.075 435 L CA 2.467 57.285 54.840 -0.036 0.000 0.752 435 L CB -0.753 41.194 42.059 -0.187 0.000 0.891 435 L HN 0.650 nan 8.230 nan 0.000 0.432 436 M N -1.510 118.050 119.600 -0.066 0.000 2.134 436 M HA -0.149 4.330 4.480 -0.002 0.000 0.262 436 M C 2.419 178.715 176.300 -0.007 0.000 1.076 436 M CA 1.444 56.720 55.300 -0.039 0.000 1.143 436 M CB -0.144 32.393 32.600 -0.105 0.000 1.346 436 M HN 0.075 nan 8.290 nan 0.000 0.421 437 R N 0.723 121.196 120.500 -0.044 0.000 2.066 437 R HA 0.101 4.439 4.340 -0.002 0.000 0.232 437 R C 1.305 177.619 176.300 0.024 0.000 1.131 437 R CA 0.831 56.917 56.100 -0.025 0.000 0.955 437 R CB -0.763 29.493 30.300 -0.073 0.000 0.851 437 R HN 0.686 nan 8.270 nan 0.000 0.432 438 G N 1.391 110.215 108.800 0.039 0.000 2.697 438 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.240 438 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.240 438 G C -0.691 174.242 174.900 0.055 0.000 1.346 438 G CA 0.093 45.268 45.100 0.125 0.000 0.887 438 G HN 0.323 nan 8.290 nan 0.000 0.569 439 K N -0.319 120.177 120.400 0.159 0.000 2.565 439 K HA 0.577 4.896 4.320 -0.002 0.000 0.249 439 K C 0.504 177.189 176.600 0.142 0.000 0.958 439 K CA 0.030 56.380 56.287 0.106 0.000 0.806 439 K CB 1.296 33.849 32.500 0.088 0.000 1.194 439 K HN 1.241 nan 8.250 nan 0.000 0.434 440 S N 2.073 117.825 115.700 0.085 0.000 2.614 440 S HA 0.096 4.565 4.470 -0.002 0.000 0.265 440 S C 1.069 175.710 174.600 0.068 0.000 1.303 440 S CA -0.194 58.050 58.200 0.074 0.000 1.000 440 S CB 1.213 64.444 63.200 0.052 0.000 0.935 440 S HN 0.614 nan 8.310 nan 0.000 0.551 441 T N 0.851 115.437 114.554 0.053 0.000 2.720 441 T HA -0.173 4.175 4.350 -0.002 0.000 0.268 441 T C 1.661 176.383 174.700 0.038 0.000 1.037 441 T CA 1.906 64.031 62.100 0.042 0.000 1.144 441 T CB -0.590 68.294 68.868 0.027 0.000 0.864 441 T HN 0.863 nan 8.240 nan 0.000 0.444 442 E N 1.034 121.254 120.200 0.033 0.000 2.072 442 E HA -0.185 4.164 4.350 -0.002 0.000 0.191 442 E C 2.059 178.675 176.600 0.027 0.000 0.985 442 E CA 1.189 57.605 56.400 0.027 0.000 0.801 442 E CB -0.024 29.690 29.700 0.023 0.000 0.750 442 E HN 0.603 nan 8.360 nan 0.000 0.452 443 E N 0.341 120.560 120.200 0.031 0.000 2.072 443 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 443 E C 2.103 178.723 176.600 0.032 0.000 0.985 443 E CA 0.909 57.324 56.400 0.026 0.000 0.801 443 E CB -0.148 29.565 29.700 0.023 0.000 0.750 443 E HN 0.375 nan 8.360 nan 0.000 0.452 444 A N 1.783 124.634 122.820 0.051 0.000 1.902 444 A HA -0.211 4.107 4.320 -0.002 0.000 0.217 444 A C 2.136 179.747 177.584 0.046 0.000 1.181 444 A CA 1.592 53.667 52.037 0.062 0.000 0.623 444 A CB -0.498 18.555 19.000 0.089 0.000 0.818 444 A HN 0.112 nan 8.150 nan 0.000 0.443 445 R N 0.122 120.645 120.500 0.038 0.000 2.080 445 R HA -0.188 4.151 4.340 -0.002 0.000 0.236 445 R C 2.088 178.403 176.300 0.024 0.000 1.137 445 R CA 2.035 58.153 56.100 0.030 0.000 0.943 445 R CB -0.322 29.993 30.300 0.025 0.000 0.846 445 R HN 0.510 nan 8.270 nan 0.000 0.431 446 K N 0.338 120.750 120.400 0.021 0.000 2.044 446 K HA -0.206 4.113 4.320 -0.002 0.000 0.210 446 K C 2.119 178.728 176.600 0.014 0.000 1.049 446 K CA 2.201 58.497 56.287 0.015 0.000 0.927 446 K CB -0.174 32.333 32.500 0.011 0.000 0.713 446 K HN 0.420 nan 8.250 nan 0.000 0.443 447 E N 0.840 121.050 120.200 0.017 0.000 2.085 447 E HA -0.175 4.173 4.350 -0.002 0.000 0.194 447 E C 2.103 178.714 176.600 0.019 0.000 0.994 447 E CA 1.014 57.424 56.400 0.016 0.000 0.801 447 E CB -0.117 29.595 29.700 0.019 0.000 0.743 447 E HN 0.253 nan 8.360 nan 0.000 0.453 448 L N 0.850 122.088 121.223 0.025 0.000 2.141 448 L HA -0.204 4.135 4.340 -0.002 0.000 0.209 448 L C 2.475 179.356 176.870 0.019 0.000 1.094 448 L CA 1.015 55.870 54.840 0.025 0.000 0.763 448 L CB -0.330 41.748 42.059 0.032 0.000 0.908 448 L HN 0.182 nan 8.230 nan 0.000 0.437 449 Q N -0.188 119.622 119.800 0.016 0.000 2.123 449 Q HA -0.114 4.225 4.340 -0.002 0.000 0.199 449 Q C 2.420 178.426 176.000 0.010 0.000 0.966 449 Q CA 1.361 57.172 55.803 0.013 0.000 0.845 449 Q CB -0.204 28.541 28.738 0.012 0.000 0.907 449 Q HN 0.524 nan 8.270 nan 0.000 0.439 450 A N 1.292 124.117 122.820 0.009 0.000 2.015 450 A HA 0.022 4.340 4.320 -0.002 0.000 0.219 450 A C 2.157 179.744 177.584 0.006 0.000 1.163 450 A CA 1.297 53.337 52.037 0.006 0.000 0.646 450 A CB -0.395 18.608 19.000 0.004 0.000 0.806 450 A HN 0.345 nan 8.150 nan 0.000 0.448 451 A N -1.414 121.411 122.820 0.008 0.000 2.238 451 A HA 0.409 4.728 4.320 -0.002 0.000 0.208 451 A C 1.712 179.300 177.584 0.007 0.000 1.177 451 A CA 1.062 53.104 52.037 0.008 0.000 0.804 451 A CB -1.074 17.933 19.000 0.011 0.000 0.823 451 A HN 1.824 nan 8.150 nan 0.000 0.482 452 G N -0.224 108.581 108.800 0.008 0.000 2.198 452 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.260 452 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.260 452 G C 0.114 175.019 174.900 0.008 0.000 1.025 452 G CA 0.391 45.495 45.100 0.007 0.000 0.769 452 G HN 0.396 nan 8.290 nan 0.000 0.507 453 K N 0.714 121.121 120.400 0.011 0.000 2.382 453 K HA 0.331 4.650 4.320 -0.002 0.000 0.275 453 K C 1.082 177.689 176.600 0.012 0.000 1.009 453 K CA 0.203 56.498 56.287 0.013 0.000 0.970 453 K CB 1.234 33.744 32.500 0.018 0.000 0.934 453 K HN 0.368 nan 8.250 nan 0.000 0.479 454 S N 3.161 118.868 115.700 0.011 0.000 2.563 454 S HA 0.023 4.492 4.470 -0.002 0.000 0.284 454 S C -1.503 173.105 174.600 0.013 0.000 1.331 454 S CA -0.913 57.293 58.200 0.011 0.000 1.047 454 S CB 0.462 63.668 63.200 0.010 0.000 0.859 454 S HN 0.290 nan 8.310 nan 0.000 0.514 455 P HA -0.139 nan 4.420 nan 0.000 0.216 455 P C 1.284 178.593 177.300 0.014 0.000 1.153 455 P CA 1.404 64.511 63.100 0.012 0.000 0.858 455 P CB 0.095 31.801 31.700 0.010 0.000 0.789 456 E N -0.603 119.605 120.200 0.014 0.000 2.046 456 E HA -0.180 4.168 4.350 -0.002 0.000 0.190 456 E C 1.493 178.105 176.600 0.020 0.000 0.982 456 E CA 1.077 57.486 56.400 0.015 0.000 0.800 456 E CB -0.381 29.327 29.700 0.013 0.000 0.756 456 E HN 0.115 nan 8.360 nan 0.000 0.449 457 D N 0.954 121.365 120.400 0.019 0.000 2.144 457 D HA -0.172 4.466 4.640 -0.002 0.000 0.199 457 D C 2.119 178.436 176.300 0.029 0.000 0.984 457 D CA 0.642 54.655 54.000 0.022 0.000 0.834 457 D CB -0.195 40.614 40.800 0.016 0.000 0.955 457 D HN 0.265 nan 8.370 nan 0.000 0.465 458 L N 1.069 122.308 121.223 0.027 0.000 2.046 458 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 458 L C 2.102 178.994 176.870 0.036 0.000 1.077 458 L CA 1.438 56.297 54.840 0.031 0.000 0.747 458 L CB 0.019 42.093 42.059 0.024 0.000 0.896 458 L HN -0.149 nan 8.230 nan 0.000 0.432 459 E N -0.029 120.190 120.200 0.031 0.000 2.152 459 E HA -0.143 4.205 4.350 -0.002 0.000 0.192 459 E C 2.267 178.892 176.600 0.041 0.000 0.983 459 E CA 0.635 57.052 56.400 0.029 0.000 0.818 459 E CB -0.098 29.614 29.700 0.021 0.000 0.758 459 E HN 0.508 nan 8.360 nan 0.000 0.467 460 R N 0.343 120.874 120.500 0.051 0.000 2.073 460 R HA -0.050 4.289 4.340 -0.002 0.000 0.229 460 R C 2.353 178.739 176.300 0.144 0.000 1.120 460 R CA 0.558 56.705 56.100 0.077 0.000 0.967 460 R CB -0.783 29.553 30.300 0.060 0.000 0.862 460 R HN 0.158 nan 8.270 nan 0.000 0.436 461 L N 0.974 122.273 121.223 0.126 0.000 2.307 461 L HA 0.034 4.372 4.340 -0.002 0.000 0.211 461 L C 2.048 179.022 176.870 0.174 0.000 1.099 461 L CA 0.820 55.766 54.840 0.177 0.000 0.816 461 L CB -0.525 41.586 42.059 0.086 0.000 0.952 461 L HN 0.002 nan 8.230 nan 0.000 0.455 462 L N 1.517 122.797 121.223 0.095 0.000 1.991 462 L HA -0.179 4.160 4.340 -0.002 0.000 0.221 462 L C -0.528 176.361 176.870 0.031 0.000 1.079 462 L CA 2.696 57.572 54.840 0.060 0.000 0.778 462 L CB -1.892 40.188 42.059 0.036 0.000 0.893 462 L HN 0.265 nan 8.230 nan 0.000 0.437 463 P HA -0.215 nan 4.420 nan 0.000 0.218 463 P C 1.165 178.362 177.300 -0.171 0.000 1.148 463 P CA 1.829 64.851 63.100 -0.130 0.000 0.822 463 P CB -0.533 31.038 31.700 -0.215 0.000 0.784 464 H N 0.305 119.365 119.070 -0.016 0.000 2.521 464 H HA 0.067 4.621 4.556 -0.002 0.000 0.286 464 H C 1.493 176.788 175.328 -0.056 0.000 1.034 464 H CA 0.936 56.962 56.048 -0.038 0.000 1.278 464 H CB 0.040 29.790 29.762 -0.020 0.000 1.386 464 H HN 0.336 nan 8.280 nan 0.000 0.567 465 K N 0.836 121.292 120.400 0.094 0.000 2.374 465 K HA 0.165 4.484 4.320 -0.002 0.000 0.196 465 K C 0.266 176.959 176.600 0.154 0.000 1.023 465 K CA -0.026 56.333 56.287 0.120 0.000 1.103 465 K CB 1.229 33.818 32.500 0.148 0.000 0.848 465 K HN -0.090 nan 8.250 nan 0.000 0.528 466 V N 2.161 122.104 119.914 0.048 0.000 2.583 466 V HA 0.136 4.255 4.120 -0.002 0.000 0.287 466 V C -0.334 175.765 176.094 0.010 0.000 1.051 466 V CA -0.167 62.190 62.300 0.096 0.000 1.010 466 V CB 0.266 32.110 31.823 0.035 0.000 0.988 466 V HN 0.012 nan 8.190 nan 0.000 0.478 467 F N 3.055 123.028 119.950 0.040 0.000 2.375 467 F HA 0.404 4.930 4.527 -0.002 0.000 0.361 467 F C 1.340 177.174 175.800 0.056 0.000 1.117 467 F CA -0.677 57.359 58.000 0.061 0.000 1.037 467 F CB 1.341 40.380 39.000 0.065 0.000 1.192 467 F HN 0.585 nan 8.300 nan 0.000 0.452 468 E N 2.282 122.573 120.200 0.152 0.000 2.268 468 E HA 0.054 4.403 4.350 -0.002 0.000 0.195 468 E C 1.677 178.359 176.600 0.136 0.000 0.995 468 E CA 0.549 57.020 56.400 0.118 0.000 0.836 468 E CB -0.004 29.739 29.700 0.073 0.000 0.763 468 E HN 0.933 nan 8.360 nan 0.000 0.491 469 G N 2.073 110.981 108.800 0.179 0.000 2.574 469 G HA2 -0.446 3.513 3.960 -0.002 0.000 0.282 469 G HA3 -0.446 3.513 3.960 -0.002 0.000 0.282 469 G C 0.257 175.216 174.900 0.098 0.000 1.257 469 G CA 0.190 45.377 45.100 0.145 0.000 0.956 469 G HN 0.345 nan 8.290 nan 0.000 0.560 470 N N -1.110 117.641 118.700 0.085 0.000 2.725 470 N HA -0.183 4.556 4.740 -0.002 0.000 0.249 470 N C 0.194 175.737 175.510 0.054 0.000 1.103 470 N CA 1.877 54.980 53.050 0.088 0.000 0.707 470 N CB -0.697 37.856 38.487 0.110 0.000 1.043 470 N HN 0.855 nan 8.380 nan 0.000 0.553 471 R N 0.789 121.299 120.500 0.017 0.000 2.215 471 R HA 0.357 4.696 4.340 -0.002 0.000 0.336 471 R C -2.133 174.129 176.300 -0.064 0.000 0.996 471 R CA -1.533 54.541 56.100 -0.043 0.000 0.847 471 R CB 1.103 31.366 30.300 -0.062 0.000 1.127 471 R HN 0.191 nan 8.270 nan 0.000 0.465 472 P HA 0.017 nan 4.420 nan 0.000 0.271 472 P C -0.657 176.605 177.300 -0.063 0.000 1.216 472 P CA -0.033 63.035 63.100 -0.054 0.000 0.776 472 P CB 1.395 33.047 31.700 -0.080 0.000 0.881 473 T N -0.776 113.791 114.554 0.022 0.000 2.843 473 T HA 0.455 4.804 4.350 -0.002 0.000 0.302 473 T C -0.713 174.073 174.700 0.144 0.000 1.232 473 T CA -0.922 61.212 62.100 0.057 0.000 1.009 473 T CB 1.338 70.167 68.868 -0.066 0.000 1.254 473 T HN 0.259 nan 8.240 nan 0.000 0.504 474 N N 0.435 119.263 118.700 0.214 0.000 2.314 474 N HA 0.647 5.386 4.740 -0.002 0.000 0.304 474 N C -1.292 174.375 175.510 0.262 0.000 1.073 474 N CA -0.620 52.591 53.050 0.267 0.000 0.822 474 N CB 2.218 40.896 38.487 0.318 0.000 1.280 474 N HN 0.642 nan 8.380 nan 0.000 0.489 475 S N 1.455 117.310 115.700 0.258 0.000 2.640 475 S HA 0.540 5.009 4.470 -0.002 0.000 0.320 475 S C -0.143 174.688 174.600 0.385 0.000 1.097 475 S CA -0.529 57.849 58.200 0.297 0.000 1.092 475 S CB 0.440 63.738 63.200 0.164 0.000 0.988 475 S HN 0.339 nan 8.310 nan 0.000 0.470 476 I N 3.771 124.614 120.570 0.456 0.000 2.354 476 I HA 0.431 4.600 4.170 -0.002 0.000 0.286 476 I C -0.781 175.528 176.117 0.321 0.000 1.007 476 I CA -0.663 60.880 61.300 0.406 0.000 1.167 476 I CB 1.425 39.693 38.000 0.447 0.000 1.320 476 I HN 0.232 nan 8.210 nan 0.000 0.458 477 V N 7.141 127.178 119.914 0.205 0.000 2.495 477 V HA 0.544 4.662 4.120 -0.002 0.000 0.298 477 V C -0.502 175.603 176.094 0.018 0.000 1.031 477 V CA -0.684 61.556 62.300 -0.101 0.000 0.871 477 V CB 1.412 33.201 31.823 -0.056 0.000 0.988 477 V HN 0.515 nan 8.190 nan 0.000 0.432 478 F N 0.209 120.189 119.950 0.050 0.000 2.576 478 F HA 0.627 5.152 4.527 -0.002 0.000 0.313 478 F C 1.240 177.070 175.800 0.049 0.000 1.078 478 F CA -0.850 57.185 58.000 0.060 0.000 0.921 478 F CB 1.027 40.060 39.000 0.054 0.000 1.232 478 F HN 0.321 nan 8.300 nan 0.000 0.459 479 T N -0.521 114.166 114.554 0.221 0.000 2.624 479 T HA -0.188 4.161 4.350 -0.002 0.000 0.268 479 T C 0.303 175.086 174.700 0.139 0.000 1.041 479 T CA 1.907 64.088 62.100 0.135 0.000 1.159 479 T CB -0.216 68.736 68.868 0.140 0.000 0.863 479 T HN 0.644 nan 8.240 nan 0.000 0.434 480 K N -0.117 120.427 120.400 0.241 0.000 2.572 480 K HA 0.291 4.610 4.320 -0.002 0.000 0.263 480 K C -1.853 174.925 176.600 0.297 0.000 0.932 480 K CA -0.721 55.698 56.287 0.220 0.000 0.838 480 K CB 1.398 33.975 32.500 0.128 0.000 1.366 480 K HN -0.082 nan 8.250 nan 0.000 0.425 481 L N 5.649 127.051 121.223 0.297 0.000 2.395 481 L HA 0.196 4.534 4.340 -0.002 0.000 0.268 481 L C -0.248 176.693 176.870 0.119 0.000 1.223 481 L CA 0.644 55.610 54.840 0.209 0.000 1.093 481 L CB -0.868 41.343 42.059 0.254 0.000 1.349 481 L HN 0.871 nan 8.230 nan 0.000 0.427 482 T N 1.001 115.589 114.554 0.057 0.000 2.897 482 T HA 0.460 4.809 4.350 -0.002 0.000 0.278 482 T C -1.835 172.744 174.700 -0.201 0.000 0.981 482 T CA -1.620 60.439 62.100 -0.069 0.000 0.973 482 T CB 1.288 70.156 68.868 -0.001 0.000 1.092 482 T HN 0.153 nan 8.240 nan 0.000 0.543 483 P HA 0.008 nan 4.420 nan 0.000 0.216 483 P C 1.231 178.457 177.300 -0.122 0.000 1.153 483 P CA 0.683 63.607 63.100 -0.293 0.000 0.848 483 P CB -0.121 31.359 31.700 -0.366 0.000 0.787 484 F N -0.443 119.381 119.950 -0.210 0.000 2.102 484 F HA -0.213 4.312 4.527 -0.002 0.000 0.298 484 F C 2.225 177.957 175.800 -0.113 0.000 1.105 484 F CA 1.526 59.432 58.000 -0.157 0.000 1.239 484 F CB -0.491 38.380 39.000 -0.215 0.000 0.991 484 F HN -0.194 nan 8.300 nan 0.000 0.474 485 M N 0.096 119.787 119.600 0.151 0.000 2.175 485 M HA -0.105 4.374 4.480 -0.002 0.000 0.264 485 M C 1.917 178.130 176.300 -0.145 0.000 1.063 485 M CA 1.499 56.809 55.300 0.017 0.000 1.119 485 M CB -0.846 31.759 32.600 0.009 0.000 1.377 485 M HN 0.313 nan 8.290 nan 0.000 0.415 486 L N -0.104 121.037 121.223 -0.135 0.000 2.083 486 L HA 0.080 4.419 4.340 -0.002 0.000 0.209 486 L C 2.160 179.029 176.870 -0.001 0.000 1.083 486 L CA 2.219 56.987 54.840 -0.120 0.000 0.752 486 L CB -1.467 40.525 42.059 -0.112 0.000 0.899 486 L HN 0.382 nan 8.230 nan 0.000 0.433 487 G N -1.014 107.780 108.800 -0.011 0.000 2.418 487 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.217 487 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.217 487 G C 1.594 176.550 174.900 0.092 0.000 1.158 487 G CA 0.815 46.006 45.100 0.151 0.000 0.771 487 G HN 0.635 nan 8.290 nan 0.000 0.545 488 A N 0.556 123.330 122.820 -0.077 0.000 1.898 488 A HA 0.119 4.438 4.320 -0.002 0.000 0.216 488 A C 2.439 180.074 177.584 0.086 0.000 1.181 488 A CA 1.251 53.280 52.037 -0.013 0.000 0.620 488 A CB -0.400 18.561 19.000 -0.064 0.000 0.819 488 A HN 0.349 nan 8.150 nan 0.000 0.442 489 L N -0.498 120.762 121.223 0.061 0.000 2.046 489 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 489 L C 2.495 179.628 176.870 0.438 0.000 1.077 489 L CA 1.015 55.951 54.840 0.160 0.000 0.747 489 L CB -0.534 41.509 42.059 -0.027 0.000 0.896 489 L HN 0.248 nan 8.230 nan 0.000 0.432 490 V N -0.053 120.163 119.914 0.504 0.000 2.358 490 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 490 V C 2.744 179.212 176.094 0.622 0.000 1.047 490 V CA 1.705 64.452 62.300 0.744 0.000 1.035 490 V CB -0.892 31.293 31.823 0.602 0.000 0.658 490 V HN 0.457 nan 8.190 nan 0.000 0.452 491 A N -0.412 122.633 122.820 0.375 0.000 1.933 491 A HA -0.262 4.056 4.320 -0.002 0.000 0.218 491 A C 2.283 179.861 177.584 -0.009 0.000 1.175 491 A CA 2.282 54.363 52.037 0.073 0.000 0.628 491 A CB -0.535 18.413 19.000 -0.085 0.000 0.814 491 A HN 0.519 nan 8.150 nan 0.000 0.444 492 M N -1.810 117.848 119.600 0.097 0.000 2.080 492 M HA -0.214 4.264 4.480 -0.002 0.000 0.260 492 M C 2.004 178.248 176.300 -0.093 0.000 1.068 492 M CA 1.987 57.288 55.300 0.002 0.000 1.109 492 M CB -0.279 32.293 32.600 -0.047 0.000 1.342 492 M HN 0.519 nan 8.290 nan 0.000 0.405 493 Y N 0.614 120.916 120.300 0.003 0.000 2.242 493 Y HA -0.181 4.368 4.550 -0.002 0.000 0.291 493 Y C 2.262 178.206 175.900 0.073 0.000 1.137 493 Y CA 1.694 59.714 58.100 -0.133 0.000 1.181 493 Y CB -0.239 37.741 38.460 -0.799 0.000 0.989 493 Y HN 0.361 nan 8.280 nan 0.000 0.527 494 E N -0.738 119.675 120.200 0.355 0.000 2.085 494 E HA -0.258 4.090 4.350 -0.002 0.000 0.194 494 E C 1.637 178.398 176.600 0.269 0.000 0.994 494 E CA 1.756 58.385 56.400 0.382 0.000 0.801 494 E CB -0.349 29.537 29.700 0.309 0.000 0.743 494 E HN 0.711 nan 8.360 nan 0.000 0.453 495 H N 0.116 119.253 119.070 0.112 0.000 2.462 495 H HA -0.008 4.547 4.556 -0.002 0.000 0.292 495 H C 2.178 177.446 175.328 -0.099 0.000 1.049 495 H CA 0.839 56.802 56.048 -0.142 0.000 1.334 495 H CB 0.199 29.503 29.762 -0.764 0.000 1.404 495 H HN -0.001 nan 8.280 nan 0.000 0.544 496 K N 1.533 121.955 120.400 0.036 0.000 2.026 496 K HA -0.135 4.183 4.320 -0.002 0.000 0.208 496 K C 1.904 178.539 176.600 0.058 0.000 1.048 496 K CA 1.422 57.701 56.287 -0.013 0.000 0.929 496 K CB -0.089 32.367 32.500 -0.073 0.000 0.713 496 K HN 0.235 nan 8.250 nan 0.000 0.439 497 I N 0.878 121.542 120.570 0.158 0.000 2.264 497 I HA -0.270 3.899 4.170 -0.002 0.000 0.248 497 I C 2.354 178.595 176.117 0.207 0.000 1.111 497 I CA 1.164 62.577 61.300 0.189 0.000 1.382 497 I CB -0.343 37.821 38.000 0.273 0.000 1.060 497 I HN 0.204 nan 8.210 nan 0.000 0.418 498 F N 1.284 121.332 119.950 0.164 0.000 2.102 498 F HA -0.171 4.354 4.527 -0.002 0.000 0.298 498 F C 2.306 178.196 175.800 0.150 0.000 1.105 498 F CA 1.510 59.647 58.000 0.228 0.000 1.239 498 F CB -0.535 38.698 39.000 0.390 0.000 0.991 498 F HN -0.227 nan 8.300 nan 0.000 0.474 499 V N 0.754 120.629 119.914 -0.064 0.000 2.295 499 V HA -0.323 3.795 4.120 -0.002 0.000 0.246 499 V C 2.379 178.283 176.094 -0.317 0.000 1.049 499 V CA 2.301 64.472 62.300 -0.214 0.000 1.024 499 V CB -0.891 30.901 31.823 -0.052 0.000 0.648 499 V HN 0.402 nan 8.190 nan 0.000 0.447 500 Q N 0.046 119.647 119.800 -0.332 0.000 2.084 500 Q HA -0.152 4.187 4.340 -0.002 0.000 0.202 500 Q C 2.403 178.059 176.000 -0.573 0.000 0.978 500 Q CA 1.698 57.090 55.803 -0.684 0.000 0.844 500 Q CB -0.580 27.708 28.738 -0.749 0.000 0.898 500 Q HN 0.724 nan 8.270 nan 0.000 0.426 501 G N 1.287 109.992 108.800 -0.158 0.000 2.418 501 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 501 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 501 G C 1.401 176.301 174.900 0.001 0.000 1.158 501 G CA 0.544 45.690 45.100 0.077 0.000 0.771 501 G HN 0.156 nan 8.290 nan 0.000 0.545 502 I N 1.143 121.597 120.570 -0.192 0.000 2.226 502 I HA -0.082 4.087 4.170 -0.002 0.000 0.245 502 I C 2.818 178.857 176.117 -0.129 0.000 1.100 502 I CA 0.763 61.961 61.300 -0.170 0.000 1.374 502 I CB -0.976 36.822 38.000 -0.337 0.000 1.057 502 I HN 0.190 nan 8.210 nan 0.000 0.413 503 I N -0.697 119.727 120.570 -0.243 0.000 2.208 503 I HA -0.299 3.869 4.170 -0.002 0.000 0.245 503 I C 2.255 178.267 176.117 -0.176 0.000 1.097 503 I CA 1.269 62.404 61.300 -0.275 0.000 1.363 503 I CB -0.387 37.338 38.000 -0.458 0.000 1.051 503 I HN 0.321 nan 8.210 nan 0.000 0.413 504 W N 0.501 121.752 121.300 -0.081 0.000 2.800 504 W HA -0.024 4.635 4.660 -0.002 0.000 0.249 504 W C 0.760 177.312 176.519 0.055 0.000 1.294 504 W CA 0.537 57.868 57.345 -0.025 0.000 1.402 504 W CB -1.007 28.498 29.460 0.075 0.000 1.126 504 W HN 0.290 nan 8.180 nan 0.000 0.652 505 D N -0.025 120.507 120.400 0.220 0.000 2.907 505 D HA -0.197 4.441 4.640 -0.002 0.000 0.226 505 D C -0.068 176.378 176.300 0.242 0.000 1.141 505 D CA 0.884 54.989 54.000 0.176 0.000 0.779 505 D CB -1.369 39.508 40.800 0.128 0.000 1.095 505 D HN 0.256 nan 8.370 nan 0.000 0.430 506 I N -4.151 116.590 120.570 0.285 0.000 3.100 506 I HA 0.571 4.740 4.170 -0.002 0.000 0.312 506 I C 0.318 176.605 176.117 0.283 0.000 1.063 506 I CA -1.117 60.350 61.300 0.278 0.000 1.031 506 I CB 1.451 39.584 38.000 0.222 0.000 1.243 506 I HN -0.138 nan 8.210 nan 0.000 0.483 507 N N 1.677 120.480 118.700 0.171 0.000 2.500 507 N HA 0.245 4.983 4.740 -0.002 0.000 0.236 507 N C 0.030 175.519 175.510 -0.035 0.000 1.022 507 N CA -0.152 52.906 53.050 0.014 0.000 0.935 507 N CB 0.962 39.248 38.487 -0.334 0.000 1.147 507 N HN 0.639 nan 8.380 nan 0.000 0.512 508 S N 2.470 118.062 115.700 -0.181 0.000 2.603 508 S HA 0.072 4.541 4.470 -0.002 0.000 0.229 508 S C 0.497 174.673 174.600 -0.706 0.000 0.972 508 S CA 0.366 58.285 58.200 -0.469 0.000 0.935 508 S CB -0.249 62.548 63.200 -0.672 0.000 0.769 508 S HN 0.598 nan 8.310 nan 0.000 0.536 509 F N 1.154 121.187 119.950 0.138 0.000 2.688 509 F HA 0.278 4.804 4.527 -0.002 0.000 0.310 509 F C 0.541 176.360 175.800 0.032 0.000 1.098 509 F CA -0.912 57.161 58.000 0.123 0.000 1.228 509 F CB 0.297 39.364 39.000 0.111 0.000 1.042 509 F HN 0.089 nan 8.300 nan 0.000 0.557 510 D N -0.355 120.072 120.400 0.046 0.000 2.506 510 D HA 0.343 4.982 4.640 -0.002 0.000 0.254 510 D C -0.150 176.048 176.300 -0.170 0.000 1.089 510 D CA -0.670 53.252 54.000 -0.130 0.000 1.050 510 D CB 0.672 41.362 40.800 -0.182 0.000 1.221 510 D HN 0.045 nan 8.370 nan 0.000 0.589 511 Q N -0.645 118.935 119.800 -0.367 0.000 3.214 511 Q HA 0.116 4.455 4.340 -0.002 0.000 0.277 511 Q C -0.698 175.173 176.000 -0.216 0.000 0.737 511 Q CA -0.529 55.150 55.803 -0.207 0.000 0.971 511 Q CB -1.260 27.394 28.738 -0.140 0.000 1.528 511 Q HN 0.729 nan 8.270 nan 0.000 0.375 512 W N 0.901 122.225 121.300 0.041 0.000 2.468 512 W HA 0.073 4.732 4.660 -0.002 0.000 0.262 512 W C 1.935 178.480 176.519 0.043 0.000 1.241 512 W CA 0.997 58.367 57.345 0.043 0.000 1.232 512 W CB 0.171 29.658 29.460 0.045 0.000 1.124 512 W HN 0.589 nan 8.180 nan 0.000 0.597 513 G N 0.422 109.346 108.800 0.207 0.000 2.708 513 G HA2 -0.131 3.827 3.960 -0.002 0.000 0.210 513 G HA3 -0.131 3.827 3.960 -0.002 0.000 0.210 513 G C 1.263 176.213 174.900 0.084 0.000 1.141 513 G CA 1.175 46.358 45.100 0.138 0.000 0.788 513 G HN 0.316 nan 8.290 nan 0.000 0.531 514 V N -3.232 116.724 119.914 0.070 0.000 3.590 514 V HA 0.218 4.337 4.120 -0.002 0.000 0.265 514 V C 1.892 178.022 176.094 0.060 0.000 1.239 514 V CA 0.844 63.168 62.300 0.040 0.000 1.117 514 V CB 0.061 31.887 31.823 0.005 0.000 0.818 514 V HN 0.321 nan 8.190 nan 0.000 0.451 515 E N 0.835 121.099 120.200 0.107 0.000 2.077 515 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 515 E C 2.167 178.818 176.600 0.086 0.000 0.989 515 E CA 1.622 58.092 56.400 0.116 0.000 0.800 515 E CB -0.111 29.702 29.700 0.189 0.000 0.746 515 E HN 0.580 nan 8.360 nan 0.000 0.452 516 L N 0.652 121.923 121.223 0.079 0.000 1.994 516 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 516 L C 2.488 179.384 176.870 0.043 0.000 1.071 516 L CA 1.720 56.595 54.840 0.058 0.000 0.745 516 L CB -0.757 41.332 42.059 0.050 0.000 0.892 516 L HN 0.213 nan 8.230 nan 0.000 0.431 517 G N -0.382 108.438 108.800 0.034 0.000 2.440 517 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.218 517 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.218 517 G C 1.635 176.549 174.900 0.023 0.000 1.154 517 G CA 1.139 46.252 45.100 0.021 0.000 0.767 517 G HN 0.323 nan 8.290 nan 0.000 0.552 518 K N 0.181 120.599 120.400 0.029 0.000 2.057 518 K HA -0.113 4.205 4.320 -0.002 0.000 0.207 518 K C 2.688 179.308 176.600 0.034 0.000 1.049 518 K CA 1.579 57.883 56.287 0.028 0.000 0.931 518 K CB -0.195 32.323 32.500 0.031 0.000 0.714 518 K HN 0.438 nan 8.250 nan 0.000 0.440 519 Q N 0.244 120.070 119.800 0.043 0.000 2.061 519 Q HA -0.158 4.181 4.340 -0.002 0.000 0.204 519 Q C 2.175 178.203 176.000 0.047 0.000 0.984 519 Q CA 1.717 57.548 55.803 0.045 0.000 0.846 519 Q CB -0.158 28.610 28.738 0.050 0.000 0.902 519 Q HN 0.340 nan 8.270 nan 0.000 0.421 520 L N 0.059 121.310 121.223 0.047 0.000 2.141 520 L HA -0.103 4.235 4.340 -0.002 0.000 0.209 520 L C 2.474 179.370 176.870 0.043 0.000 1.094 520 L CA 0.675 55.548 54.840 0.057 0.000 0.763 520 L CB -0.598 41.490 42.059 0.048 0.000 0.908 520 L HN 0.218 nan 8.230 nan 0.000 0.437 521 A N -0.045 122.790 122.820 0.025 0.000 1.898 521 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 521 A C 2.328 179.927 177.584 0.024 0.000 1.181 521 A CA 1.203 53.248 52.037 0.014 0.000 0.620 521 A CB -0.236 18.769 19.000 0.008 0.000 0.819 521 A HN 0.176 nan 8.150 nan 0.000 0.442 522 K N 0.259 120.677 120.400 0.030 0.000 2.147 522 K HA -0.125 4.193 4.320 -0.002 0.000 0.205 522 K C 1.819 178.444 176.600 0.041 0.000 1.049 522 K CA 1.514 57.820 56.287 0.031 0.000 0.936 522 K CB -0.244 32.275 32.500 0.031 0.000 0.722 522 K HN 0.542 nan 8.250 nan 0.000 0.446 523 K N 0.356 120.791 120.400 0.059 0.000 2.155 523 K HA 0.020 4.339 4.320 -0.002 0.000 0.203 523 K C 2.200 178.862 176.600 0.105 0.000 1.052 523 K CA 0.780 57.117 56.287 0.082 0.000 0.948 523 K CB -0.026 32.542 32.500 0.112 0.000 0.728 523 K HN 0.080 nan 8.250 nan 0.000 0.448 524 I N 1.208 121.830 120.570 0.087 0.000 2.439 524 I HA -0.194 3.975 4.170 -0.002 0.000 0.251 524 I C 2.024 178.164 176.117 0.039 0.000 1.139 524 I CA 0.954 62.290 61.300 0.060 0.000 1.438 524 I CB -0.173 37.806 38.000 -0.034 0.000 1.085 524 I HN 0.188 nan 8.210 nan 0.000 0.427 525 E N 1.285 121.502 120.200 0.029 0.000 2.068 525 E HA -0.251 4.098 4.350 -0.002 0.000 0.207 525 E C -0.609 176.005 176.600 0.023 0.000 1.032 525 E CA 2.033 58.446 56.400 0.021 0.000 0.839 525 E CB -1.121 28.590 29.700 0.018 0.000 0.758 525 E HN 0.450 nan 8.360 nan 0.000 0.457 526 P HA -0.135 nan 4.420 nan 0.000 0.223 526 P C 0.403 177.720 177.300 0.030 0.000 1.151 526 P CA 1.286 64.402 63.100 0.026 0.000 0.787 526 P CB 0.050 31.765 31.700 0.025 0.000 0.788 527 E N -0.171 120.055 120.200 0.044 0.000 2.358 527 E HA 0.015 4.364 4.350 -0.002 0.000 0.195 527 E C 2.069 178.691 176.600 0.035 0.000 1.010 527 E CA 0.335 56.766 56.400 0.051 0.000 0.856 527 E CB -0.357 29.399 29.700 0.093 0.000 0.795 527 E HN 0.310 nan 8.360 nan 0.000 0.504 528 L N 1.187 122.425 121.223 0.024 0.000 2.217 528 L HA -0.052 4.287 4.340 -0.002 0.000 0.211 528 L C 0.369 177.244 176.870 0.008 0.000 1.107 528 L CA 0.346 55.194 54.840 0.013 0.000 0.783 528 L CB -0.274 41.789 42.059 0.007 0.000 0.919 528 L HN 0.003 nan 8.230 nan 0.000 0.442 529 D N 1.191 121.597 120.400 0.009 0.000 2.425 529 D HA 0.397 5.036 4.640 -0.002 0.000 0.247 529 D C 0.712 177.015 176.300 0.005 0.000 1.147 529 D CA 1.144 55.147 54.000 0.005 0.000 0.879 529 D CB 0.902 41.705 40.800 0.006 0.000 1.179 529 D HN 0.281 nan 8.370 nan 0.000 0.456 530 G N 1.255 110.055 108.800 -0.000 0.000 2.661 530 G HA2 -0.109 3.849 3.960 -0.002 0.000 0.685 530 G HA3 -0.109 3.849 3.960 -0.002 0.000 0.685 530 G C 0.422 175.320 174.900 -0.003 0.000 1.298 530 G CA -0.021 45.078 45.100 -0.001 0.000 0.855 530 G HN 0.631 nan 8.290 nan 0.000 0.560 531 S N -0.740 114.958 115.700 -0.004 0.000 2.539 531 S HA 0.655 5.124 4.470 -0.002 0.000 0.221 531 S C 1.159 175.759 174.600 0.001 0.000 0.987 531 S CA 1.298 59.495 58.200 -0.006 0.000 0.929 531 S CB 0.542 63.736 63.200 -0.010 0.000 0.832 531 S HN 2.287 nan 8.310 nan 0.000 0.492 532 A N 2.479 125.302 122.820 0.005 0.000 2.477 532 A HA 0.418 4.737 4.320 -0.002 0.000 0.246 532 A C 0.474 178.067 177.584 0.016 0.000 1.078 532 A CA -0.305 51.738 52.037 0.010 0.000 0.770 532 A CB 0.148 19.155 19.000 0.010 0.000 1.011 532 A HN 0.415 nan 8.150 nan 0.000 0.494 533 Q N 0.692 120.503 119.800 0.018 0.000 2.361 533 Q HA 0.230 4.569 4.340 -0.002 0.000 0.276 533 Q C -0.268 175.752 176.000 0.034 0.000 1.022 533 Q CA 0.220 56.039 55.803 0.026 0.000 0.898 533 Q CB 0.842 29.595 28.738 0.025 0.000 1.246 533 Q HN 0.443 nan 8.270 nan 0.000 0.410 534 V N 2.136 122.079 119.914 0.048 0.000 2.435 534 V HA 0.382 4.500 4.120 -0.002 0.000 0.290 534 V C 0.834 176.971 176.094 0.072 0.000 1.030 534 V CA -0.060 62.281 62.300 0.069 0.000 0.881 534 V CB 1.576 33.459 31.823 0.101 0.000 0.983 534 V HN 1.021 nan 8.190 nan 0.000 0.445 535 T N -1.874 112.714 114.554 0.057 0.000 3.262 535 T HA 0.020 4.369 4.350 -0.002 0.000 0.300 535 T C 1.148 175.853 174.700 0.008 0.000 0.959 535 T CA 0.425 62.549 62.100 0.041 0.000 0.936 535 T CB 0.107 68.988 68.868 0.021 0.000 1.169 535 T HN 0.629 nan 8.240 nan 0.000 0.532 536 S N 0.359 116.042 115.700 -0.029 0.000 2.603 536 S HA 0.174 4.642 4.470 -0.002 0.000 0.220 536 S C 0.654 175.049 174.600 -0.343 0.000 0.967 536 S CA -0.314 57.774 58.200 -0.187 0.000 0.920 536 S CB -0.500 62.541 63.200 -0.266 0.000 0.773 536 S HN 0.690 nan 8.310 nan 0.000 0.529 537 H N 1.577 120.651 119.070 0.008 0.000 3.117 537 H HA 0.343 4.898 4.556 -0.002 0.000 0.288 537 H C -0.332 174.999 175.328 0.005 0.000 1.604 537 H CA -0.508 55.544 56.048 0.007 0.000 1.488 537 H CB 0.210 29.977 29.762 0.008 0.000 1.813 537 H HN 0.396 nan 8.280 nan 0.000 0.817 538 D N -0.249 120.246 120.400 0.159 0.000 2.361 538 D HA 0.046 4.685 4.640 -0.002 0.000 0.239 538 D C 0.933 177.275 176.300 0.070 0.000 1.200 538 D CA -0.020 54.027 54.000 0.079 0.000 0.915 538 D CB 1.195 42.029 40.800 0.057 0.000 1.170 538 D HN 0.530 nan 8.370 nan 0.000 0.444 539 A N 1.339 124.183 122.820 0.041 0.000 1.948 539 A HA -0.230 4.089 4.320 -0.002 0.000 0.220 539 A C 2.324 179.923 177.584 0.024 0.000 1.177 539 A CA 2.279 54.335 52.037 0.031 0.000 0.636 539 A CB -0.791 18.219 19.000 0.017 0.000 0.815 539 A HN 0.636 nan 8.150 nan 0.000 0.449 540 S N -1.292 114.417 115.700 0.015 0.000 2.335 540 S HA -0.130 4.339 4.470 -0.002 0.000 0.217 540 S C 2.106 176.705 174.600 -0.001 0.000 1.032 540 S CA 2.080 60.280 58.200 -0.001 0.000 0.985 540 S CB -0.741 62.453 63.200 -0.011 0.000 0.896 540 S HN 0.580 nan 8.310 nan 0.000 0.445 541 T N 2.553 117.105 114.554 -0.004 0.000 2.699 541 T HA -0.127 4.221 4.350 -0.002 0.000 0.268 541 T C 1.632 176.321 174.700 -0.019 0.000 1.036 541 T CA 1.884 63.955 62.100 -0.048 0.000 1.147 541 T CB -0.791 68.013 68.868 -0.108 0.000 0.862 541 T HN 0.570 nan 8.240 nan 0.000 0.446 542 N N 0.346 119.075 118.700 0.048 0.000 2.058 542 N HA -0.081 4.657 4.740 -0.002 0.000 0.191 542 N C 2.304 177.846 175.510 0.054 0.000 1.037 542 N CA 0.942 54.036 53.050 0.074 0.000 0.848 542 N CB -0.351 38.185 38.487 0.082 0.000 1.021 542 N HN 0.413 nan 8.380 nan 0.000 0.422 543 G N 1.444 110.270 108.800 0.043 0.000 2.442 543 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.219 543 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.219 543 G C 1.531 176.474 174.900 0.073 0.000 1.141 543 G CA 0.503 45.632 45.100 0.048 0.000 0.763 543 G HN 0.127 nan 8.290 nan 0.000 0.554 544 L N -0.001 121.250 121.223 0.046 0.000 2.017 544 L HA -0.011 4.327 4.340 -0.002 0.000 0.208 544 L C 2.866 179.801 176.870 0.108 0.000 1.073 544 L CA 0.738 55.620 54.840 0.070 0.000 0.745 544 L CB -0.346 41.723 42.059 0.017 0.000 0.894 544 L HN 0.188 nan 8.230 nan 0.000 0.432 545 I N 0.047 120.650 120.570 0.055 0.000 2.226 545 I HA -0.301 3.868 4.170 -0.002 0.000 0.245 545 I C 2.133 178.288 176.117 0.062 0.000 1.100 545 I CA 1.190 62.516 61.300 0.044 0.000 1.374 545 I CB -0.417 37.597 38.000 0.023 0.000 1.057 545 I HN 0.375 nan 8.210 nan 0.000 0.413 546 N N 0.570 119.317 118.700 0.079 0.000 2.244 546 N HA -0.185 4.554 4.740 -0.002 0.000 0.183 546 N C 1.730 177.295 175.510 0.093 0.000 1.016 546 N CA 1.163 54.256 53.050 0.072 0.000 0.866 546 N CB -0.425 38.105 38.487 0.071 0.000 0.980 546 N HN 0.304 nan 8.380 nan 0.000 0.430 547 F N 1.778 121.727 119.950 -0.002 0.000 2.186 547 F HA 0.062 4.588 4.527 -0.002 0.000 0.299 547 F C 2.042 177.840 175.800 -0.004 0.000 1.090 547 F CA 0.761 58.759 58.000 -0.003 0.000 1.307 547 F CB -0.223 38.774 39.000 -0.006 0.000 1.019 547 F HN -0.120 nan 8.300 nan 0.000 0.489 548 I N 0.439 121.011 120.570 0.004 0.000 2.226 548 I HA -0.317 3.851 4.170 -0.002 0.000 0.245 548 I C 2.266 178.305 176.117 -0.129 0.000 1.100 548 I CA 1.507 62.756 61.300 -0.084 0.000 1.374 548 I CB -0.512 37.498 38.000 0.017 0.000 1.057 548 I HN 0.097 nan 8.210 nan 0.000 0.413 549 K N 0.236 120.591 120.400 -0.075 0.000 2.148 549 K HA -0.225 4.094 4.320 -0.002 0.000 0.204 549 K C 2.123 178.661 176.600 -0.103 0.000 1.050 549 K CA 1.099 57.346 56.287 -0.067 0.000 0.942 549 K CB -0.172 32.312 32.500 -0.027 0.000 0.724 549 K HN 0.408 nan 8.250 nan 0.000 0.446 550 Q N 0.798 120.509 119.800 -0.147 0.000 2.046 550 Q HA -0.158 4.181 4.340 -0.002 0.000 0.200 550 Q C 1.713 177.579 176.000 -0.223 0.000 0.975 550 Q CA 1.191 56.896 55.803 -0.163 0.000 0.836 550 Q CB 0.258 28.901 28.738 -0.160 0.000 0.896 550 Q HN 0.193 nan 8.270 nan 0.000 0.428 551 Q N 0.223 119.796 119.800 -0.378 0.000 2.482 551 Q HA -0.062 4.277 4.340 -0.002 0.000 0.209 551 Q C 1.703 177.584 176.000 -0.198 0.000 0.961 551 Q CA 0.505 56.101 55.803 -0.346 0.000 0.945 551 Q CB 0.007 28.396 28.738 -0.581 0.000 1.012 551 Q HN 0.376 nan 8.270 nan 0.000 0.515 552 R N 1.176 121.583 120.500 -0.155 0.000 2.105 552 R HA -0.182 4.157 4.340 -0.002 0.000 0.239 552 R C 1.111 177.368 176.300 -0.071 0.000 1.135 552 R CA 1.576 57.620 56.100 -0.094 0.000 0.967 552 R CB 0.305 30.563 30.300 -0.071 0.000 0.861 552 R HN 0.033 nan 8.270 nan 0.000 0.442 553 E N 0.414 120.570 120.200 -0.072 0.000 2.190 553 E HA 0.178 4.527 4.350 -0.002 0.000 0.191 553 E C 0.205 176.775 176.600 -0.050 0.000 0.978 553 E CA 0.695 57.064 56.400 -0.052 0.000 0.839 553 E CB 0.028 29.701 29.700 -0.044 0.000 0.787 553 E HN 0.436 nan 8.360 nan 0.000 0.473 554 A N 2.318 125.098 122.820 -0.066 0.000 2.600 554 A HA -0.107 4.212 4.320 -0.002 0.000 0.253 554 A C -0.176 177.386 177.584 -0.036 0.000 0.997 554 A CA 0.357 52.362 52.037 -0.054 0.000 0.820 554 A CB 0.005 18.962 19.000 -0.073 0.000 0.888 554 A HN -0.052 nan 8.150 nan 0.000 0.508 555 R N 2.358 122.844 120.500 -0.024 0.000 2.221 555 R HA 0.535 4.873 4.340 -0.002 0.000 0.327 555 R C -0.225 176.069 176.300 -0.010 0.000 1.033 555 R CA -0.330 55.761 56.100 -0.016 0.000 0.887 555 R CB 0.435 30.729 30.300 -0.012 0.000 1.057 555 R HN 0.449 nan 8.270 nan 0.000 0.455 556 V N 0.000 119.910 119.914 -0.007 0.000 2.409 556 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 556 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 556 V CB 0.000 31.823 31.823 0.001 0.000 1.184 556 V HN 0.000 nan 8.190 nan 0.000 0.556