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 1fug_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKHLFTSESV SEGHPDKIAD QISDAVLDAI LEQDPKARVA CETYVKTGMV DATA SEQUENCE LVGGEITTSA WVDIEEITRN TVREIGYVHS DMGFDANSCA VLSAIGKQSP DATA SEQUENCE DINQGVDRAD PLEQGAGDQG LMFGYATNET DVLMPAPITY AHRLVQRQAE DATA SEQUENCE VRKNGTLPWL RPDAKSQVTF QYDDGKIVGI DAVVLSTQHS EEIDQKSLQE DATA SEQUENCE AVMEEIIKPI LPAEWLTSAT KFFINPTGRF VIGGPMGDCG LTGRKIIVDT DATA SEQUENCE YGGMARHGGG AFSGKDPSKV DRSAAYAARY VAKNIVAAGL ADRCEIQVSY DATA SEQUENCE AIGVAEPTSI MVETFGTEKV PSEQLTLLVR EFFDLRPYGL IQMLDLLHPI DATA SEQUENCE YKETAAYGHF GREHFPWEKT DKAQLLRDAA GLK 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 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.075 52.037 0.062 0.000 0.836 1 A CB 0.000 19.087 19.000 0.146 0.000 0.831 2 K N 2.949 123.236 120.400 -0.189 0.000 2.326 2 K HA 0.155 nan 4.320 nan 0.000 0.275 2 K C -1.167 175.021 176.600 -0.688 0.000 1.018 2 K CA 0.739 56.893 56.287 -0.222 0.000 0.962 2 K CB 0.640 33.056 32.500 -0.141 0.000 0.953 2 K HN 0.467 8.614 8.250 -0.172 0.000 0.475 3 H N -0.363 118.756 119.070 0.081 0.000 3.042 3 H HA 0.156 nan 4.556 nan 0.000 0.346 3 H C -2.166 173.212 175.328 0.083 0.000 1.294 3 H CA -0.584 55.513 56.048 0.082 0.000 1.141 3 H CB 3.825 33.666 29.762 0.132 0.000 1.872 3 H HN -0.063 8.173 8.280 0.054 0.077 0.541 4 L N -3.737 117.564 121.223 0.130 0.000 2.620 4 L HA 0.517 nan 4.340 nan 0.000 0.261 4 L C -2.005 174.908 176.870 0.071 0.000 0.978 4 L CA -0.889 53.980 54.840 0.048 0.000 0.897 4 L CB 1.909 43.966 42.059 -0.002 0.000 1.207 4 L HN 0.148 8.452 8.230 0.123 0.000 0.425 5 F N 6.718 126.547 119.950 -0.201 0.000 2.411 5 F HA 0.544 nan 4.527 nan 0.000 0.324 5 F C -1.573 174.118 175.800 -0.182 0.000 1.086 5 F CA -2.388 55.497 58.000 -0.191 0.000 1.028 5 F CB 2.948 41.775 39.000 -0.288 0.000 1.284 5 F HN 0.063 8.299 8.300 -0.106 0.000 0.501 6 T N 2.302 116.744 114.554 -0.187 0.000 2.865 6 T HA 0.511 nan 4.350 nan 0.000 0.294 6 T C -2.092 172.296 174.700 -0.519 0.000 1.119 6 T CA -1.565 60.369 62.100 -0.276 0.000 1.007 6 T CB 2.775 71.571 68.868 -0.120 0.000 1.225 6 T HN -0.146 8.001 8.240 -0.156 0.000 0.515 7 S N -1.181 114.322 115.700 -0.328 0.000 2.588 7 S HA 0.398 nan 4.470 nan 0.000 0.269 7 S C -2.339 172.160 174.600 -0.168 0.000 1.157 7 S CA -0.430 57.592 58.200 -0.296 0.000 0.824 7 S CB 2.826 65.825 63.200 -0.335 0.000 1.126 7 S HN 0.402 8.572 8.310 -0.233 0.000 0.464 8 E N 0.631 120.749 120.200 -0.138 0.000 2.238 8 E HA 0.656 nan 4.350 nan 0.000 0.267 8 E C -1.985 174.574 176.600 -0.068 0.000 0.887 8 E CA -1.584 54.759 56.400 -0.096 0.000 0.769 8 E CB 2.711 32.352 29.700 -0.099 0.000 1.187 8 E HN 0.101 8.369 8.360 -0.154 0.000 0.416 9 S N 2.570 118.253 115.700 -0.028 0.000 2.538 9 S HA 0.296 nan 4.470 nan 0.000 0.288 9 S C -2.315 172.267 174.600 -0.030 0.000 1.108 9 S CA -1.650 56.573 58.200 0.039 0.000 0.971 9 S CB 2.870 66.166 63.200 0.159 0.000 1.041 9 S HN 0.540 8.831 8.310 -0.032 0.000 0.483 10 V N 3.820 123.683 119.914 -0.085 0.000 2.630 10 V HA 0.580 nan 4.120 nan 0.000 0.305 10 V C -1.028 174.996 176.094 -0.117 0.000 1.046 10 V CA -2.703 59.519 62.300 -0.130 0.000 0.934 10 V CB 3.387 35.037 31.823 -0.288 0.000 1.003 10 V HN 0.185 8.331 8.190 -0.073 0.000 0.451 11 S N 6.451 122.108 115.700 -0.072 0.000 2.634 11 S HA 0.075 nan 4.470 nan 0.000 0.261 11 S C -0.803 173.719 174.600 -0.131 0.000 1.271 11 S CA -0.498 57.617 58.200 -0.142 0.000 0.985 11 S CB 1.711 64.947 63.200 0.061 0.000 0.968 11 S HN 0.809 9.112 8.310 -0.012 0.000 0.568 12 E N -0.035 120.065 120.200 -0.167 0.000 2.465 12 E HA -0.281 nan 4.350 nan 0.000 0.260 12 E C 0.120 176.754 176.600 0.056 0.000 0.980 12 E CA 1.178 57.570 56.400 -0.014 0.000 0.927 12 E CB -0.513 29.214 29.700 0.044 0.000 0.934 12 E HN 0.275 8.437 8.360 -0.330 0.000 0.459 13 G N 5.399 114.268 108.800 0.115 0.000 3.246 13 G HA2 -0.262 nan 3.960 nan 0.000 0.196 13 G HA3 -0.262 nan 3.960 nan 0.000 0.196 13 G C -1.034 174.051 174.900 0.308 0.000 2.019 13 G CA -0.331 44.890 45.100 0.201 0.000 1.385 13 G HN 0.277 8.638 8.290 0.119 0.000 0.484 14 H N 5.933 125.094 119.070 0.151 0.000 3.094 14 H HA 0.097 nan 4.556 nan 0.000 0.320 14 H C 0.166 175.553 175.328 0.098 0.000 1.000 14 H CA -0.859 55.265 56.048 0.128 0.000 1.413 14 H CB 1.473 31.283 29.762 0.080 0.000 1.405 14 H HN -0.469 7.985 8.280 0.290 0.000 0.586 15 P HA -0.251 nan 4.420 nan 0.000 0.218 15 P C 1.002 178.232 177.300 -0.118 0.000 1.148 15 P CA 2.599 65.625 63.100 -0.124 0.000 0.822 15 P CB 0.159 31.753 31.700 -0.175 0.000 0.784 16 D N -1.158 119.107 120.400 -0.226 0.000 2.144 16 D HA -0.221 nan 4.640 nan 0.000 0.199 16 D C 2.184 178.500 176.300 0.027 0.000 0.984 16 D CA 3.634 57.591 54.000 -0.071 0.000 0.834 16 D CB -0.710 40.067 40.800 -0.039 0.000 0.955 16 D HN -0.174 7.833 8.370 -0.573 0.019 0.465 17 K N -2.043 118.409 120.400 0.088 0.000 2.432 17 K HA -0.023 nan 4.320 nan 0.000 0.196 17 K C 2.206 178.847 176.600 0.069 0.000 1.038 17 K CA 0.307 56.635 56.287 0.068 0.000 0.986 17 K CB -0.467 32.060 32.500 0.046 0.000 0.782 17 K HN -0.127 8.182 8.250 0.134 0.021 0.485 18 I N 0.873 121.491 120.570 0.081 0.000 2.202 18 I HA -0.471 nan 4.170 nan 0.000 0.242 18 I C 0.905 177.075 176.117 0.088 0.000 1.091 18 I CA 3.562 64.922 61.300 0.101 0.000 1.368 18 I CB -0.165 37.920 38.000 0.140 0.000 1.058 18 I HN -0.312 7.769 8.210 0.071 0.171 0.410 19 A N -0.421 122.439 122.820 0.067 0.000 1.873 19 A HA -0.472 nan 4.320 nan 0.000 0.218 19 A C 2.210 179.830 177.584 0.061 0.000 1.193 19 A CA 3.641 55.712 52.037 0.057 0.000 0.629 19 A CB -1.150 17.860 19.000 0.016 0.000 0.826 19 A HN -0.230 7.950 8.150 0.050 0.000 0.447 20 D N -1.582 118.850 120.400 0.055 0.000 2.126 20 D HA -0.391 nan 4.640 nan 0.000 0.190 20 D C 2.422 178.772 176.300 0.084 0.000 1.001 20 D CA 3.614 57.655 54.000 0.068 0.000 0.841 20 D CB -0.490 40.352 40.800 0.071 0.000 0.949 20 D HN -0.430 7.967 8.370 0.046 0.000 0.446 21 Q N -0.856 118.993 119.800 0.083 0.000 2.045 21 Q HA -0.364 nan 4.340 nan 0.000 0.206 21 Q C 2.727 178.780 176.000 0.088 0.000 0.991 21 Q CA 3.070 58.926 55.803 0.089 0.000 0.851 21 Q CB 0.067 28.855 28.738 0.084 0.000 0.911 21 Q HN -0.721 7.524 8.270 0.076 0.071 0.418 22 I N -0.338 120.284 120.570 0.086 0.000 2.264 22 I HA -0.578 nan 4.170 nan 0.000 0.248 22 I C 1.910 178.073 176.117 0.076 0.000 1.111 22 I CA 3.853 65.203 61.300 0.085 0.000 1.382 22 I CB -0.315 37.741 38.000 0.093 0.000 1.060 22 I HN 0.071 8.335 8.210 0.088 0.000 0.418 23 S N 0.776 116.519 115.700 0.071 0.000 2.344 23 S HA -0.377 nan 4.470 nan 0.000 0.217 23 S C 2.192 176.826 174.600 0.056 0.000 1.033 23 S CA 4.202 62.437 58.200 0.058 0.000 1.017 23 S CB -0.774 62.458 63.200 0.052 0.000 0.941 23 S HN 0.188 8.400 8.310 0.074 0.143 0.430 24 D N 1.475 121.920 120.400 0.075 0.000 2.178 24 D HA -0.213 nan 4.640 nan 0.000 0.202 24 D C 2.109 178.471 176.300 0.103 0.000 0.974 24 D CA 3.195 57.249 54.000 0.090 0.000 0.841 24 D CB -0.167 40.733 40.800 0.166 0.000 0.953 24 D HN -0.295 8.127 8.370 0.086 0.000 0.478 25 A N -0.085 122.794 122.820 0.097 0.000 1.969 25 A HA -0.173 nan 4.320 nan 0.000 0.218 25 A C 2.379 180.011 177.584 0.079 0.000 1.169 25 A CA 3.035 55.127 52.037 0.091 0.000 0.635 25 A CB -0.590 18.460 19.000 0.083 0.000 0.810 25 A HN 0.171 8.287 8.150 0.093 0.090 0.445 26 V N 0.402 120.357 119.914 0.070 0.000 2.358 26 V HA -0.337 nan 4.120 nan 0.000 0.246 26 V C 1.529 177.661 176.094 0.064 0.000 1.047 26 V CA 4.099 66.438 62.300 0.065 0.000 1.035 26 V CB -0.586 31.271 31.823 0.057 0.000 0.658 26 V HN 0.161 8.306 8.190 0.068 0.086 0.452 27 L N -0.606 120.648 121.223 0.052 0.000 2.042 27 L HA -0.425 nan 4.340 nan 0.000 0.210 27 L C 1.483 178.393 176.870 0.066 0.000 1.076 27 L CA 3.368 58.228 54.840 0.032 0.000 0.749 27 L CB -0.813 41.226 42.059 -0.032 0.000 0.893 27 L HN -0.079 8.114 8.230 0.050 0.068 0.432 28 D N -1.147 119.317 120.400 0.106 0.000 2.097 28 D HA -0.310 nan 4.640 nan 0.000 0.195 28 D C 2.360 178.721 176.300 0.101 0.000 0.989 28 D CA 3.705 57.783 54.000 0.130 0.000 0.827 28 D CB -0.826 40.061 40.800 0.145 0.000 0.966 28 D HN 0.442 8.790 8.370 0.106 0.086 0.456 29 A N -0.512 122.361 122.820 0.088 0.000 1.968 29 A HA -0.114 nan 4.320 nan 0.000 0.217 29 A C 1.896 179.533 177.584 0.088 0.000 1.169 29 A CA 2.636 54.724 52.037 0.084 0.000 0.638 29 A CB -0.510 18.539 19.000 0.081 0.000 0.812 29 A HN -0.405 7.797 8.150 0.086 0.000 0.446 30 I N -2.189 118.434 120.570 0.088 0.000 3.334 30 I HA -0.307 nan 4.170 nan 0.000 0.282 30 I C 0.156 176.316 176.117 0.071 0.000 1.313 30 I CA 2.225 63.580 61.300 0.091 0.000 1.396 30 I CB 0.047 38.102 38.000 0.092 0.000 1.054 30 I HN -0.482 7.778 8.210 0.083 0.000 0.495 31 L N -2.298 118.968 121.223 0.072 0.000 2.425 31 L HA 0.005 nan 4.340 nan 0.000 0.215 31 L C 0.450 177.368 176.870 0.080 0.000 1.065 31 L CA 1.613 56.496 54.840 0.073 0.000 0.842 31 L CB 0.554 42.666 42.059 0.089 0.000 1.033 31 L HN -0.439 7.664 8.230 0.079 0.175 0.474 32 E N -2.054 118.195 120.200 0.083 0.000 2.152 32 E HA -0.262 nan 4.350 nan 0.000 0.192 32 E C 1.816 178.455 176.600 0.065 0.000 0.983 32 E CA 2.054 58.502 56.400 0.080 0.000 0.818 32 E CB 0.249 29.995 29.700 0.077 0.000 0.758 32 E HN -0.352 7.940 8.360 0.085 0.119 0.467 33 Q N -3.429 116.408 119.800 0.062 0.000 2.302 33 Q HA -0.085 nan 4.340 nan 0.000 0.202 33 Q C -0.886 175.131 176.000 0.029 0.000 0.936 33 Q CA 1.468 57.299 55.803 0.046 0.000 0.886 33 Q CB 1.407 30.178 28.738 0.055 0.000 0.986 33 Q HN -0.745 7.557 8.270 0.069 0.010 0.487 34 D N -5.002 115.418 120.400 0.033 0.000 2.351 34 D HA 0.344 nan 4.640 nan 0.000 0.235 34 D C -1.892 174.429 176.300 0.035 0.000 1.331 34 D CA -2.182 51.828 54.000 0.017 0.000 0.959 34 D CB 2.315 43.105 40.800 -0.016 0.000 1.432 34 D HN -0.618 7.698 8.370 0.048 0.083 0.544 35 P HA 0.079 nan 4.420 nan 0.000 0.236 35 P C -0.568 176.773 177.300 0.069 0.000 1.177 35 P CA 1.020 64.164 63.100 0.073 0.000 0.773 35 P CB 0.126 31.884 31.700 0.097 0.000 0.878 36 K N -3.113 117.319 120.400 0.053 0.000 2.525 36 K HA -0.054 nan 4.320 nan 0.000 0.192 36 K C -0.125 176.501 176.600 0.044 0.000 1.029 36 K CA -0.262 56.058 56.287 0.056 0.000 1.029 36 K CB -0.474 32.045 32.500 0.031 0.000 0.814 36 K HN -0.018 8.207 8.250 0.040 0.049 0.503 37 A N 0.346 123.185 122.820 0.031 0.000 2.540 37 A HA -0.058 nan 4.320 nan 0.000 0.239 37 A C -0.453 177.146 177.584 0.026 0.000 1.061 37 A CA 0.600 52.650 52.037 0.022 0.000 0.758 37 A CB 0.191 19.205 19.000 0.023 0.000 0.991 37 A HN -0.493 7.579 8.150 0.034 0.099 0.502 38 R N 3.718 124.233 120.500 0.025 0.000 2.254 38 R HA 0.235 nan 4.340 nan 0.000 0.318 38 R C -1.518 174.790 176.300 0.014 0.000 1.031 38 R CA -0.744 55.368 56.100 0.021 0.000 0.905 38 R CB 0.838 31.155 30.300 0.028 0.000 1.050 38 R HN -0.213 8.070 8.270 0.022 0.000 0.456 39 V N -1.700 118.212 119.914 -0.003 0.000 3.012 39 V HA 0.910 nan 4.120 nan 0.000 0.307 39 V C -2.536 173.546 176.094 -0.019 0.000 1.166 39 V CA -2.540 59.760 62.300 0.001 0.000 0.974 39 V CB 4.608 36.435 31.823 0.007 0.000 1.040 39 V HN 0.147 8.593 8.190 -0.021 -0.268 0.428 40 A N 3.227 126.043 122.820 -0.007 0.000 2.437 40 A HA 0.664 nan 4.320 nan 0.000 0.292 40 A C -1.764 175.821 177.584 0.002 0.000 1.173 40 A CA -1.925 50.103 52.037 -0.014 0.000 0.785 40 A CB 3.076 22.071 19.000 -0.008 0.000 1.351 40 A HN -0.095 8.059 8.150 0.008 0.000 0.431 41 C N 0.355 119.659 119.300 0.006 0.000 3.238 41 C HA 0.150 nan 4.460 nan 0.000 0.308 41 C C -0.830 174.178 174.990 0.030 0.000 0.971 41 C CA -0.384 58.647 59.018 0.021 0.000 1.207 41 C CB 0.137 27.891 27.740 0.024 0.000 1.696 41 C HN 0.496 8.725 8.230 -0.001 0.000 0.609 42 E N 3.545 123.765 120.200 0.033 0.000 1.941 42 E HA 0.114 nan 4.350 nan 0.000 0.275 42 E C -0.764 175.876 176.600 0.066 0.000 1.113 42 E CA -1.492 54.934 56.400 0.042 0.000 0.878 42 E CB -0.766 28.958 29.700 0.041 0.000 1.070 42 E HN -0.369 8.011 8.360 0.033 0.000 0.399 43 T N 7.480 122.074 114.554 0.066 0.000 2.817 43 T HA 0.348 nan 4.350 nan 0.000 0.293 43 T C -1.786 172.991 174.700 0.128 0.000 0.964 43 T CA 0.712 62.868 62.100 0.092 0.000 1.085 43 T CB 1.001 69.918 68.868 0.081 0.000 0.921 43 T HN 0.005 8.275 8.240 0.050 0.000 0.502 44 Y N 7.674 127.970 120.300 -0.006 0.000 2.376 44 Y HA 0.688 nan 4.550 nan 0.000 0.325 44 Y C -1.781 174.105 175.900 -0.024 0.000 1.199 44 Y CA -0.468 57.620 58.100 -0.020 0.000 1.206 44 Y CB 3.092 41.533 38.460 -0.031 0.000 1.229 44 Y HN 0.455 8.872 8.280 0.228 0.000 0.480 45 V N 1.822 121.847 119.914 0.185 0.000 2.971 45 V HA 0.759 nan 4.120 nan 0.000 0.309 45 V C -2.285 173.866 176.094 0.094 0.000 1.130 45 V CA -1.763 60.613 62.300 0.127 0.000 0.964 45 V CB 2.694 34.570 31.823 0.088 0.000 1.029 45 V HN 1.028 9.136 8.190 -0.137 0.000 0.427 46 K N -0.119 120.276 120.400 -0.010 0.000 2.653 46 K HA 0.283 nan 4.320 nan 0.000 0.274 46 K C 0.170 176.651 176.600 -0.197 0.000 0.974 46 K CA -0.187 56.063 56.287 -0.061 0.000 0.868 46 K CB 2.382 34.906 32.500 0.041 0.000 1.408 46 K HN 0.054 8.244 8.250 -0.100 0.000 0.397 47 T N 2.634 117.069 114.554 -0.198 0.000 12.843 47 T HA -0.458 nan 4.350 nan 0.000 0.419 47 T C -0.007 174.486 174.700 -0.345 0.000 1.441 47 T CA 3.961 65.934 62.100 -0.211 0.000 2.372 47 T CB -0.675 68.120 68.868 -0.122 0.000 2.829 47 T HN 0.541 8.607 8.240 -0.131 0.096 0.722 48 G N -2.898 105.705 108.800 -0.328 0.000 3.146 48 G HA2 0.371 nan 3.960 nan 0.000 0.238 48 G HA3 0.371 nan 3.960 nan 0.000 0.238 48 G C -2.190 172.504 174.900 -0.342 0.000 1.022 48 G CA -0.093 44.817 45.100 -0.317 0.000 0.880 48 G HN 0.133 8.226 8.290 -0.267 0.037 0.533 49 M N 0.432 119.826 119.600 -0.344 0.000 2.321 49 M HA 0.642 nan 4.480 nan 0.000 0.315 49 M C -1.985 174.189 176.300 -0.211 0.000 1.052 49 M CA -0.430 54.734 55.300 -0.225 0.000 0.936 49 M CB 3.836 36.343 32.600 -0.156 0.000 1.639 49 M HN -0.217 7.847 8.290 -0.377 0.000 0.433 50 V N 3.053 122.903 119.914 -0.107 0.000 2.394 50 V HA 0.581 nan 4.120 nan 0.000 0.282 50 V C -1.930 174.172 176.094 0.013 0.000 1.031 50 V CA -0.841 61.466 62.300 0.011 0.000 0.881 50 V CB 0.710 32.598 31.823 0.108 0.000 0.982 50 V HN 0.628 8.768 8.190 -0.084 0.000 0.451 51 L N 9.055 130.300 121.223 0.036 0.000 2.262 51 L HA 0.598 nan 4.340 nan 0.000 0.288 51 L C -2.261 174.636 176.870 0.045 0.000 1.035 51 L CA -0.655 54.188 54.840 0.005 0.000 0.820 51 L CB 2.267 44.298 42.059 -0.046 0.000 1.204 51 L HN 0.405 8.582 8.230 0.094 0.109 0.424 52 V N 8.460 128.396 119.914 0.036 0.000 2.318 52 V HA 0.650 nan 4.120 nan 0.000 0.271 52 V C -1.384 174.729 176.094 0.031 0.000 1.030 52 V CA -2.752 59.575 62.300 0.046 0.000 0.844 52 V CB 1.011 32.863 31.823 0.049 0.000 1.015 52 V HN -0.191 8.012 8.190 0.022 0.000 0.460 53 G N 7.217 116.039 108.800 0.037 0.000 2.705 53 G HA2 0.848 nan 3.960 nan 0.000 0.299 53 G HA3 0.848 nan 3.960 nan 0.000 0.299 53 G C -1.775 173.142 174.900 0.029 0.000 1.315 53 G CA -1.795 43.321 45.100 0.026 0.000 1.045 53 G HN 0.347 8.668 8.290 0.051 0.000 0.517 54 G N -2.251 106.563 108.800 0.024 0.000 2.373 54 G HA2 -0.273 nan 3.960 nan 0.000 0.634 54 G HA3 -0.273 nan 3.960 nan 0.000 0.634 54 G C -2.953 171.962 174.900 0.026 0.000 1.267 54 G CA -0.494 44.620 45.100 0.024 0.000 1.008 54 G HN -0.358 7.943 8.290 0.019 0.000 0.497 55 E N -0.773 119.442 120.200 0.026 0.000 2.248 55 E HA 0.916 nan 4.350 nan 0.000 0.267 55 E C -0.998 175.626 176.600 0.041 0.000 0.877 55 E CA -1.565 54.855 56.400 0.033 0.000 0.759 55 E CB 2.821 32.537 29.700 0.026 0.000 1.182 55 E HN -0.020 8.353 8.360 0.022 0.000 0.418 56 I N -2.035 118.571 120.570 0.059 0.000 3.264 56 I HA 0.985 nan 4.170 nan 0.000 0.309 56 I C -1.598 174.558 176.117 0.065 0.000 1.099 56 I CA -2.575 58.765 61.300 0.067 0.000 0.989 56 I CB 3.857 41.915 38.000 0.097 0.000 1.250 56 I HN 0.674 8.925 8.210 0.068 0.000 0.478 57 T N 1.322 115.906 114.554 0.051 0.000 4.328 57 T HA 0.300 nan 4.350 nan 0.000 0.356 57 T C -2.230 172.464 174.700 -0.009 0.000 0.889 57 T CA 0.438 62.553 62.100 0.024 0.000 0.998 57 T CB 1.194 70.071 68.868 0.016 0.000 1.122 57 T HN 0.250 8.517 8.240 0.044 0.000 0.467 58 T N 1.957 116.477 114.554 -0.058 0.000 2.696 58 T HA 0.479 nan 4.350 nan 0.000 0.291 58 T C -0.980 173.595 174.700 -0.209 0.000 1.095 58 T CA -1.790 60.258 62.100 -0.087 0.000 1.026 58 T CB 2.898 71.739 68.868 -0.045 0.000 1.390 58 T HN -0.145 8.038 8.240 -0.095 0.000 0.513 59 S N -0.426 115.154 115.700 -0.200 0.000 2.421 59 S HA -0.123 nan 4.470 nan 0.000 0.224 59 S C 0.528 174.880 174.600 -0.414 0.000 1.035 59 S CA 1.269 59.284 58.200 -0.308 0.000 0.953 59 S CB 0.238 63.325 63.200 -0.189 0.000 0.810 59 S HN 0.273 8.816 8.310 -0.124 -0.308 0.497 60 A N 1.894 124.599 122.820 -0.191 0.000 2.609 60 A HA -0.177 nan 4.320 nan 0.000 0.235 60 A C -1.909 175.738 177.584 0.105 0.000 1.092 60 A CA 0.749 52.763 52.037 -0.038 0.000 0.780 60 A CB 0.376 19.405 19.000 0.048 0.000 1.031 60 A HN -0.478 7.597 8.150 -0.124 0.000 0.515 61 W N -1.977 119.335 121.300 0.021 0.000 2.409 61 W HA 0.042 nan 4.660 nan 0.000 0.285 61 W C -1.523 175.009 176.519 0.021 0.000 1.030 61 W CA -0.993 56.363 57.345 0.019 0.000 1.330 61 W CB 1.558 31.028 29.460 0.017 0.000 1.236 61 W HN 0.314 9.091 8.180 0.297 -0.419 0.341 62 V N 4.399 124.473 119.914 0.266 0.000 2.583 62 V HA 0.042 nan 4.120 nan 0.000 0.287 62 V C -0.415 175.717 176.094 0.064 0.000 1.051 62 V CA -0.876 61.508 62.300 0.139 0.000 1.010 62 V CB 1.132 33.028 31.823 0.122 0.000 0.988 62 V HN -0.179 8.210 8.190 0.332 0.000 0.478 63 D N 5.478 125.904 120.400 0.043 0.000 2.425 63 D HA -0.013 nan 4.640 nan 0.000 0.247 63 D C 0.422 176.732 176.300 0.017 0.000 1.147 63 D CA 0.651 54.657 54.000 0.009 0.000 0.879 63 D CB 1.209 42.020 40.800 0.017 0.000 1.179 63 D HN 0.165 8.571 8.370 0.059 0.000 0.456 64 I N 4.492 125.064 120.570 0.003 0.000 2.867 64 I HA -0.101 nan 4.170 nan 0.000 0.265 64 I C 1.540 177.671 176.117 0.023 0.000 1.162 64 I CA 1.771 63.082 61.300 0.019 0.000 1.471 64 I CB 0.682 38.692 38.000 0.018 0.000 1.123 64 I HN 0.431 8.629 8.210 -0.019 0.000 0.440 65 E N 1.392 121.600 120.200 0.013 0.000 2.038 65 E HA -0.386 nan 4.350 nan 0.000 0.195 65 E C 1.843 178.464 176.600 0.034 0.000 1.000 65 E CA 3.363 59.775 56.400 0.021 0.000 0.803 65 E CB -0.632 29.074 29.700 0.010 0.000 0.750 65 E HN 0.212 8.559 8.360 -0.001 0.013 0.448 66 E N -1.378 118.841 120.200 0.031 0.000 2.106 66 E HA -0.279 nan 4.350 nan 0.000 0.192 66 E C 2.275 178.902 176.600 0.045 0.000 0.984 66 E CA 2.634 59.056 56.400 0.038 0.000 0.806 66 E CB -0.797 28.923 29.700 0.032 0.000 0.750 66 E HN -0.258 8.292 8.360 0.023 -0.177 0.458 67 I N 0.661 121.259 120.570 0.047 0.000 2.091 67 I HA -0.592 nan 4.170 nan 0.000 0.239 67 I C 1.779 177.933 176.117 0.062 0.000 1.061 67 I CA 4.042 65.374 61.300 0.054 0.000 1.317 67 I CB -0.201 37.833 38.000 0.057 0.000 1.031 67 I HN -0.587 7.648 8.210 0.042 0.000 0.401 68 T N 1.136 115.729 114.554 0.065 0.000 2.635 68 T HA -0.428 nan 4.350 nan 0.000 0.267 68 T C 2.369 177.123 174.700 0.091 0.000 1.040 68 T CA 4.311 66.459 62.100 0.081 0.000 1.156 68 T CB -0.625 68.291 68.868 0.080 0.000 0.863 68 T HN -0.155 8.119 8.240 0.057 0.000 0.430 69 R N 0.482 121.029 120.500 0.080 0.000 2.081 69 R HA -0.288 nan 4.340 nan 0.000 0.235 69 R C 2.292 178.632 176.300 0.066 0.000 1.131 69 R CA 2.746 58.896 56.100 0.084 0.000 0.960 69 R CB -0.313 30.029 30.300 0.068 0.000 0.856 69 R HN -0.017 8.217 8.270 0.068 0.077 0.436 70 N N -1.268 117.466 118.700 0.056 0.000 2.171 70 N HA -0.131 nan 4.740 nan 0.000 0.184 70 N C 2.160 177.693 175.510 0.040 0.000 1.021 70 N CA 3.130 56.207 53.050 0.044 0.000 0.854 70 N CB 0.220 38.733 38.487 0.042 0.000 0.994 70 N HN 0.270 8.525 8.380 0.059 0.160 0.426 71 T N -2.727 111.856 114.554 0.049 0.000 3.035 71 T HA -0.020 nan 4.350 nan 0.000 0.268 71 T C 1.901 176.621 174.700 0.035 0.000 1.109 71 T CA 3.152 65.279 62.100 0.046 0.000 1.119 71 T CB -0.399 68.504 68.868 0.059 0.000 0.900 71 T HN -0.155 8.120 8.240 0.058 0.000 0.503 72 V N 3.033 122.966 119.914 0.032 0.000 2.719 72 V HA -0.307 nan 4.120 nan 0.000 0.252 72 V C 1.779 177.860 176.094 -0.022 0.000 1.065 72 V CA 3.367 65.657 62.300 -0.015 0.000 1.086 72 V CB -1.334 30.442 31.823 -0.079 0.000 0.700 72 V HN -0.436 7.663 8.190 0.049 0.121 0.467 73 R N -0.651 119.850 120.500 0.001 0.000 2.073 73 R HA -0.340 nan 4.340 nan 0.000 0.234 73 R C 2.274 178.562 176.300 -0.020 0.000 1.134 73 R CA 3.653 59.750 56.100 -0.004 0.000 0.952 73 R CB -0.351 29.954 30.300 0.009 0.000 0.850 73 R HN -0.133 8.050 8.270 0.018 0.099 0.433 74 E N -0.692 119.504 120.200 -0.007 0.000 2.051 74 E HA -0.256 nan 4.350 nan 0.000 0.192 74 E C 1.710 178.292 176.600 -0.029 0.000 0.991 74 E CA 2.726 59.122 56.400 -0.007 0.000 0.799 74 E CB 0.301 30.010 29.700 0.015 0.000 0.748 74 E HN -0.303 7.975 8.360 0.007 0.086 0.449 75 I N -9.256 111.292 120.570 -0.037 0.000 3.111 75 I HA 0.042 nan 4.170 nan 0.000 0.272 75 I C -0.038 175.960 176.117 -0.199 0.000 1.268 75 I CA 0.773 62.024 61.300 -0.081 0.000 1.467 75 I CB 0.696 38.668 38.000 -0.046 0.000 1.087 75 I HN -0.323 7.876 8.210 -0.018 0.000 0.467 76 G N -2.161 106.534 108.800 -0.176 0.000 2.145 76 G HA2 -0.282 nan 3.960 nan 0.000 0.145 76 G HA3 -0.282 nan 3.960 nan 0.000 0.145 76 G C -0.727 174.041 174.900 -0.220 0.000 1.017 76 G CA -0.444 44.538 45.100 -0.197 0.000 0.682 76 G HN -0.865 7.249 8.290 -0.104 0.113 0.504 77 Y N 1.316 121.538 120.300 -0.130 0.000 2.535 77 Y HA 0.071 nan 4.550 nan 0.000 0.349 77 Y C -1.556 174.278 175.900 -0.110 0.000 0.992 77 Y CA -0.343 57.663 58.100 -0.157 0.000 1.248 77 Y CB -0.868 37.391 38.460 -0.336 0.000 1.124 77 Y HN -0.265 7.997 8.280 -0.030 0.000 0.520 78 V N 2.971 122.940 119.914 0.093 0.000 3.359 78 V HA 0.149 nan 4.120 nan 0.000 0.245 78 V C -1.853 174.348 176.094 0.180 0.000 1.247 78 V CA 0.380 62.720 62.300 0.066 0.000 1.145 78 V CB 1.260 33.066 31.823 -0.027 0.000 0.906 78 V HN -0.311 7.932 8.190 0.088 0.000 0.464 79 H N -0.881 118.227 119.070 0.063 0.000 2.710 79 H HA 0.297 nan 4.556 nan 0.000 0.361 79 H C 0.922 176.287 175.328 0.061 0.000 1.175 79 H CA -2.311 53.770 56.048 0.055 0.000 1.206 79 H CB 3.278 33.067 29.762 0.045 0.000 1.750 79 H HN -0.487 7.903 8.280 0.183 0.000 0.553 80 S N 1.881 117.660 115.700 0.133 0.000 2.469 80 S HA -0.250 nan 4.470 nan 0.000 0.238 80 S C 0.475 175.122 174.600 0.078 0.000 0.998 80 S CA 2.572 60.824 58.200 0.086 0.000 0.957 80 S CB 0.072 63.295 63.200 0.038 0.000 0.764 80 S HN 0.601 8.950 8.310 0.065 0.000 0.514 81 D N -2.231 118.226 120.400 0.095 0.000 2.378 81 D HA 0.033 nan 4.640 nan 0.000 0.227 81 D C -0.052 176.287 176.300 0.064 0.000 1.012 81 D CA 1.599 55.639 54.000 0.067 0.000 0.905 81 D CB -0.006 40.839 40.800 0.075 0.000 0.895 81 D HN 0.133 8.516 8.370 0.140 0.071 0.532 82 M N -2.988 116.667 119.600 0.092 0.000 2.553 82 M HA 0.099 nan 4.480 nan 0.000 0.255 82 M C 0.789 177.114 176.300 0.042 0.000 1.181 82 M CA 2.387 57.751 55.300 0.106 0.000 1.210 82 M CB 1.996 34.728 32.600 0.219 0.000 1.280 82 M HN -0.794 7.468 8.290 0.113 0.096 0.495 83 G N -4.106 104.712 108.800 0.031 0.000 3.655 83 G HA2 -0.205 nan 3.960 nan 0.000 0.219 83 G HA3 -0.205 nan 3.960 nan 0.000 0.219 83 G C -2.449 172.482 174.900 0.051 0.000 0.933 83 G CA 0.008 45.099 45.100 -0.014 0.000 0.856 83 G HN -0.396 7.936 8.290 0.070 0.000 0.523 84 F N -0.958 118.886 119.950 -0.176 0.000 2.670 84 F HA 0.337 nan 4.527 nan 0.000 0.332 84 F C -2.585 173.194 175.800 -0.035 0.000 1.179 84 F CA -2.142 55.789 58.000 -0.115 0.000 1.076 84 F CB 2.253 41.163 39.000 -0.148 0.000 1.322 84 F HN -0.919 7.334 8.300 -0.078 0.000 0.515 85 D N 2.169 122.712 120.400 0.239 0.000 2.329 85 D HA 0.004 nan 4.640 nan 0.000 0.246 85 D C 0.021 176.411 176.300 0.150 0.000 1.111 85 D CA -1.105 52.985 54.000 0.150 0.000 0.941 85 D CB 2.012 42.912 40.800 0.167 0.000 1.169 85 D HN -0.105 8.430 8.370 0.275 0.000 0.441 86 A N -1.199 121.662 122.820 0.070 0.000 2.070 86 A HA -0.259 nan 4.320 nan 0.000 0.220 86 A C -0.617 177.052 177.584 0.141 0.000 1.159 86 A CA 2.531 54.617 52.037 0.081 0.000 0.656 86 A CB 0.144 19.173 19.000 0.049 0.000 0.800 86 A HN 0.200 8.383 8.150 0.054 0.000 0.453 87 N N -6.481 112.298 118.700 0.131 0.000 2.480 87 N HA 0.085 nan 4.740 nan 0.000 0.281 87 N C -1.135 174.429 175.510 0.091 0.000 1.381 87 N CA -1.067 52.046 53.050 0.105 0.000 0.903 87 N CB 0.096 38.633 38.487 0.082 0.000 1.274 87 N HN -0.624 7.964 8.380 0.130 -0.130 0.505 88 S N -1.434 114.326 115.700 0.100 0.000 2.968 88 S HA 0.062 nan 4.470 nan 0.000 0.243 88 S C -1.020 173.613 174.600 0.055 0.000 0.799 88 S CA 0.241 58.477 58.200 0.061 0.000 1.101 88 S CB -0.430 62.797 63.200 0.044 0.000 1.313 88 S HN -0.257 8.201 8.310 0.141 -0.064 0.521 89 C N -0.397 118.954 119.300 0.086 0.000 2.379 89 C HA 0.742 nan 4.460 nan 0.000 0.323 89 C C -1.582 173.419 174.990 0.018 0.000 1.262 89 C CA -3.434 55.611 59.018 0.046 0.000 1.581 89 C CB 3.090 30.942 27.740 0.186 0.000 2.221 89 C HN -0.517 7.776 8.230 0.105 0.000 0.497 90 A N 4.525 127.320 122.820 -0.041 0.000 2.409 90 A HA 0.354 nan 4.320 nan 0.000 0.262 90 A C -2.019 175.556 177.584 -0.016 0.000 1.113 90 A CA -0.408 51.613 52.037 -0.026 0.000 0.790 90 A CB 0.758 19.728 19.000 -0.051 0.000 1.046 90 A HN 0.832 8.927 8.150 -0.091 0.000 0.496 91 V N 3.096 123.017 119.914 0.012 0.000 2.439 91 V HA 0.548 nan 4.120 nan 0.000 0.282 91 V C -1.196 174.894 176.094 -0.007 0.000 1.039 91 V CA -1.478 60.830 62.300 0.013 0.000 0.913 91 V CB 0.883 32.731 31.823 0.041 0.000 0.983 91 V HN 0.220 8.422 8.190 0.020 0.000 0.460 92 L N 7.873 129.084 121.223 -0.019 0.000 2.365 92 L HA 0.642 nan 4.340 nan 0.000 0.267 92 L C -1.433 175.427 176.870 -0.017 0.000 1.033 92 L CA -1.660 53.164 54.840 -0.027 0.000 0.802 92 L CB 2.714 44.746 42.059 -0.046 0.000 1.267 92 L HN 0.413 8.632 8.230 -0.019 0.000 0.457 93 S N -2.223 113.465 115.700 -0.020 0.000 2.543 93 S HA 0.387 nan 4.470 nan 0.000 0.271 93 S C -1.536 173.054 174.600 -0.017 0.000 1.148 93 S CA -0.593 57.600 58.200 -0.012 0.000 0.914 93 S CB 1.968 65.165 63.200 -0.005 0.000 1.096 93 S HN 0.032 8.327 8.310 -0.025 0.000 0.471 94 A N 4.955 127.769 122.820 -0.011 0.000 3.064 94 A HA 0.497 nan 4.320 nan 0.000 0.339 94 A C -1.975 175.610 177.584 0.002 0.000 1.078 94 A CA -0.860 51.171 52.037 -0.011 0.000 0.869 94 A CB 0.269 19.259 19.000 -0.017 0.000 1.067 94 A HN 0.410 8.557 8.150 -0.004 0.000 0.480 95 I N -1.294 119.279 120.570 0.005 0.000 2.297 95 I HA 0.503 nan 4.170 nan 0.000 0.291 95 I C -0.076 176.055 176.117 0.024 0.000 1.033 95 I CA -1.733 59.578 61.300 0.019 0.000 1.253 95 I CB 0.018 38.035 38.000 0.029 0.000 1.396 95 I HN -0.444 7.764 8.210 -0.003 0.000 0.476 96 G N 6.880 115.696 108.800 0.028 0.000 2.360 96 G HA2 0.068 nan 3.960 nan 0.000 0.279 96 G HA3 0.068 nan 3.960 nan 0.000 0.279 96 G C -1.502 173.430 174.900 0.054 0.000 1.189 96 G CA -0.550 44.570 45.100 0.034 0.000 0.941 96 G HN 0.473 8.883 8.290 0.026 -0.104 0.445 97 K N 4.177 124.619 120.400 0.071 0.000 2.206 97 K HA 0.403 nan 4.320 nan 0.000 0.264 97 K C -0.303 176.347 176.600 0.084 0.000 0.967 97 K CA -0.707 55.645 56.287 0.108 0.000 0.844 97 K CB 1.459 34.074 32.500 0.192 0.000 1.099 97 K HN 0.081 8.368 8.250 0.061 0.000 0.441 98 Q N 4.298 124.140 119.800 0.069 0.000 2.173 98 Q HA 0.240 nan 4.340 nan 0.000 0.186 98 Q C -0.795 175.235 176.000 0.051 0.000 1.018 98 Q CA -0.887 54.946 55.803 0.051 0.000 1.064 98 Q CB 1.783 30.541 28.738 0.033 0.000 1.130 98 Q HN -0.143 8.168 8.270 0.068 0.000 0.553 99 S N -0.215 115.501 115.700 0.027 0.000 2.608 99 S HA 0.404 nan 4.470 nan 0.000 0.291 99 S C -1.039 173.546 174.600 -0.024 0.000 1.146 99 S CA -2.278 55.926 58.200 0.006 0.000 1.043 99 S CB 0.339 63.546 63.200 0.012 0.000 1.037 99 S HN 0.234 8.557 8.310 0.023 0.000 0.520 100 P HA 0.080 nan 4.420 nan 0.000 0.246 100 P C -1.514 175.756 177.300 -0.049 0.000 1.686 100 P CA -0.125 62.934 63.100 -0.068 0.000 0.867 100 P CB -1.230 30.397 31.700 -0.122 0.000 1.733 101 D N 0.798 121.178 120.400 -0.033 0.000 2.507 101 D HA 0.014 nan 4.640 nan 0.000 0.280 101 D C 0.444 176.728 176.300 -0.027 0.000 1.219 101 D CA -0.737 53.245 54.000 -0.029 0.000 1.085 101 D CB 1.125 41.912 40.800 -0.021 0.000 1.134 101 D HN -0.578 7.733 8.370 -0.025 0.044 0.583 102 I N -7.432 113.121 120.570 -0.028 0.000 4.187 102 I HA 0.298 nan 4.170 nan 0.000 0.326 102 I C -0.302 175.798 176.117 -0.027 0.000 1.302 102 I CA -0.037 61.244 61.300 -0.032 0.000 1.196 102 I CB 1.156 39.130 38.000 -0.043 0.000 1.095 102 I HN -0.234 7.960 8.210 -0.027 0.000 0.411 103 N N 0.426 119.114 118.700 -0.021 0.000 2.319 103 N HA -0.077 nan 4.740 nan 0.000 0.189 103 N C 1.199 176.702 175.510 -0.013 0.000 1.042 103 N CA 1.292 54.330 53.050 -0.019 0.000 0.879 103 N CB 1.252 39.729 38.487 -0.017 0.000 1.052 103 N HN -0.468 8.149 8.380 -0.018 -0.247 0.446 104 Q N 1.145 120.941 119.800 -0.007 0.000 2.664 104 Q HA 0.071 nan 4.340 nan 0.000 0.223 104 Q C -0.418 175.583 176.000 0.001 0.000 1.298 104 Q CA -0.582 55.220 55.803 -0.002 0.000 0.965 104 Q CB -0.689 28.048 28.738 -0.001 0.000 1.510 104 Q HN 0.045 8.311 8.270 -0.007 0.000 0.567 105 G N -0.554 108.247 108.800 0.002 0.000 2.795 105 G HA2 -0.009 nan 3.960 nan 0.000 0.267 105 G HA3 -0.009 nan 3.960 nan 0.000 0.267 105 G C -1.060 173.850 174.900 0.015 0.000 1.362 105 G CA -0.468 44.638 45.100 0.009 0.000 1.048 105 G HN -0.346 7.917 8.290 -0.000 0.027 0.547 106 V N -0.230 119.698 119.914 0.024 0.000 3.646 106 V HA 0.045 nan 4.120 nan 0.000 0.277 106 V C -1.748 174.364 176.094 0.031 0.000 1.274 106 V CA 0.865 63.181 62.300 0.026 0.000 1.164 106 V CB -0.262 31.576 31.823 0.026 0.000 0.926 106 V HN 0.286 8.493 8.190 0.028 0.000 0.442 107 D N -2.888 117.531 120.400 0.032 0.000 2.838 107 D HA 0.116 nan 4.640 nan 0.000 0.334 107 D C -2.381 173.928 176.300 0.016 0.000 1.315 107 D CA -0.365 53.654 54.000 0.031 0.000 0.917 107 D CB 2.598 43.430 40.800 0.053 0.000 1.435 107 D HN -0.418 7.885 8.370 0.028 0.084 0.517 108 R N -1.994 118.509 120.500 0.006 0.000 2.604 108 R HA 0.361 nan 4.340 nan 0.000 0.281 108 R C -1.660 174.624 176.300 -0.026 0.000 1.020 108 R CA -0.879 55.214 56.100 -0.013 0.000 0.899 108 R CB 1.870 32.164 30.300 -0.010 0.000 1.205 108 R HN 0.052 8.329 8.270 0.011 0.000 0.450 109 A N 3.983 126.768 122.820 -0.057 0.000 2.520 109 A HA 0.324 nan 4.320 nan 0.000 0.298 109 A C -1.970 175.555 177.584 -0.098 0.000 1.051 109 A CA -0.175 51.810 52.037 -0.088 0.000 0.690 109 A CB 1.990 20.883 19.000 -0.179 0.000 1.281 109 A HN 0.086 8.199 8.150 -0.062 0.000 0.402 110 D N 0.945 121.297 120.400 -0.081 0.000 2.712 110 D HA 0.235 nan 4.640 nan 0.000 0.181 110 D C -1.953 174.317 176.300 -0.051 0.000 1.434 110 D CA 0.284 54.248 54.000 -0.060 0.000 1.446 110 D CB -0.079 40.696 40.800 -0.040 0.000 1.609 110 D HN 0.505 8.828 8.370 -0.078 0.000 0.340 111 P HA 0.206 nan 4.420 nan 0.000 0.272 111 P C 0.222 177.500 177.300 -0.036 0.000 1.223 111 P CA -0.603 62.479 63.100 -0.029 0.000 0.784 111 P CB 0.917 32.607 31.700 -0.017 0.000 0.923 112 L N 1.548 122.755 121.223 -0.027 0.000 2.022 112 L HA -0.131 nan 4.340 nan 0.000 0.204 112 L C 1.317 178.195 176.870 0.013 0.000 1.076 112 L CA 2.124 56.947 54.840 -0.029 0.000 0.749 112 L CB 0.045 42.096 42.059 -0.014 0.000 0.903 112 L HN 0.073 8.292 8.230 -0.019 0.000 0.439 113 E N -2.212 118.010 120.200 0.036 0.000 2.338 113 E HA 0.108 nan 4.350 nan 0.000 0.231 113 E C -1.514 175.116 176.600 0.050 0.000 1.231 113 E CA -1.131 55.309 56.400 0.068 0.000 1.490 113 E CB -1.958 27.785 29.700 0.072 0.000 1.360 113 E HN 0.216 8.591 8.360 0.024 0.000 0.435 114 Q N -0.437 119.385 119.800 0.037 0.000 2.511 114 Q HA 0.082 nan 4.340 nan 0.000 0.289 114 Q C -1.570 174.440 176.000 0.017 0.000 1.021 114 Q CA -0.315 55.498 55.803 0.018 0.000 0.785 114 Q CB 3.174 31.915 28.738 0.005 0.000 1.472 114 Q HN -0.466 7.723 8.270 0.035 0.102 0.411 115 G N 2.050 110.851 108.800 0.002 0.000 2.684 115 G HA2 -0.399 nan 3.960 nan 0.000 0.229 115 G HA3 -0.399 nan 3.960 nan 0.000 0.229 115 G C -1.799 173.113 174.900 0.019 0.000 0.927 115 G CA 0.453 45.552 45.100 -0.002 0.000 1.147 115 G HN 0.468 8.752 8.290 -0.010 0.000 0.402 116 A N 1.653 124.490 122.820 0.028 0.000 2.441 116 A HA 0.302 nan 4.320 nan 0.000 0.295 116 A C -1.709 175.920 177.584 0.075 0.000 0.992 116 A CA 0.108 52.202 52.037 0.095 0.000 0.603 116 A CB 1.848 20.982 19.000 0.223 0.000 1.385 116 A HN -0.053 8.176 8.150 0.001 -0.078 0.470 117 G N -1.619 107.260 108.800 0.132 0.000 2.660 117 G HA2 -0.352 nan 3.960 nan 0.000 0.247 117 G HA3 -0.352 nan 3.960 nan 0.000 0.247 117 G C -2.685 172.284 174.900 0.116 0.000 1.328 117 G CA -0.069 45.105 45.100 0.124 0.000 0.884 117 G HN 0.176 8.577 8.290 0.185 0.000 0.531 118 D N -1.981 118.501 120.400 0.137 0.000 2.798 118 D HA 0.204 nan 4.640 nan 0.000 0.308 118 D C -1.749 174.600 176.300 0.081 0.000 1.187 118 D CA -1.223 52.829 54.000 0.086 0.000 1.033 118 D CB 3.530 44.357 40.800 0.044 0.000 1.445 118 D HN -0.071 8.426 8.370 0.211 0.000 0.550 119 Q N -0.306 119.515 119.800 0.034 0.000 2.294 119 Q HA 0.110 nan 4.340 nan 0.000 0.257 119 Q C -0.682 175.298 176.000 -0.034 0.000 0.955 119 Q CA -0.212 55.598 55.803 0.013 0.000 0.936 119 Q CB 0.778 29.522 28.738 0.011 0.000 1.188 119 Q HN 0.213 8.497 8.270 0.024 0.000 0.420 120 G N 3.996 112.747 108.800 -0.082 0.000 2.466 120 G HA2 0.404 nan 3.960 nan 0.000 0.291 120 G HA3 0.404 nan 3.960 nan 0.000 0.291 120 G C -3.184 171.602 174.900 -0.190 0.000 1.460 120 G CA 0.508 45.539 45.100 -0.116 0.000 0.791 120 G HN 0.530 8.768 8.290 -0.086 0.000 0.505 121 L N -2.305 118.811 121.223 -0.179 0.000 2.417 121 L HA 0.846 nan 4.340 nan 0.000 0.259 121 L C -1.924 174.730 176.870 -0.361 0.000 1.023 121 L CA -1.050 53.623 54.840 -0.279 0.000 0.901 121 L CB 0.665 42.575 42.059 -0.248 0.000 1.227 121 L HN -0.317 7.842 8.230 -0.119 0.000 0.454 122 M N 1.833 121.214 119.600 -0.365 0.000 2.080 122 M HA 0.308 nan 4.480 nan 0.000 0.350 122 M C -1.024 175.154 176.300 -0.204 0.000 1.173 122 M CA -1.185 53.971 55.300 -0.240 0.000 1.052 122 M CB 0.457 32.924 32.600 -0.223 0.000 1.577 122 M HN 0.399 8.447 8.290 -0.404 0.000 0.455 123 F N 3.984 123.893 119.950 -0.067 0.000 2.378 123 F HA 0.486 nan 4.527 nan 0.000 0.325 123 F C 0.395 176.239 175.800 0.073 0.000 1.097 123 F CA -0.741 57.266 58.000 0.013 0.000 1.079 123 F CB 1.895 40.913 39.000 0.029 0.000 1.240 123 F HN 0.084 8.557 8.300 0.288 0.000 0.519 124 G N -0.800 108.217 108.800 0.362 0.000 2.574 124 G HA2 0.406 nan 3.960 nan 0.000 0.299 124 G HA3 0.406 nan 3.960 nan 0.000 0.299 124 G C -3.060 172.041 174.900 0.336 0.000 1.298 124 G CA -1.207 44.079 45.100 0.310 0.000 0.952 124 G HN 0.519 8.943 8.290 0.394 0.101 0.477 125 Y N 0.495 120.806 120.300 0.018 0.000 2.521 125 Y HA 0.417 nan 4.550 nan 0.000 0.328 125 Y C -3.182 172.508 175.900 -0.351 0.000 1.151 125 Y CA 0.032 58.027 58.100 -0.174 0.000 1.054 125 Y CB 3.714 42.003 38.460 -0.285 0.000 1.338 125 Y HN -0.592 7.795 8.280 0.178 0.000 0.453 126 A N 3.499 126.289 122.820 -0.050 0.000 2.594 126 A HA 0.580 nan 4.320 nan 0.000 0.291 126 A C -3.045 174.320 177.584 -0.365 0.000 1.105 126 A CA -1.170 50.785 52.037 -0.136 0.000 0.694 126 A CB 3.970 22.930 19.000 -0.067 0.000 1.291 126 A HN 0.597 8.658 8.150 -0.148 0.000 0.410 127 T N -2.270 112.138 114.554 -0.243 0.000 2.749 127 T HA 0.418 nan 4.350 nan 0.000 0.310 127 T C -0.171 174.463 174.700 -0.110 0.000 1.496 127 T CA -0.721 61.217 62.100 -0.270 0.000 1.006 127 T CB 2.900 71.547 68.868 -0.368 0.000 1.457 127 T HN 0.381 8.552 8.240 -0.114 0.000 0.497 128 N N 1.403 120.046 118.700 -0.094 0.000 2.353 128 N HA -0.036 nan 4.740 nan 0.000 0.185 128 N C 0.955 176.468 175.510 0.006 0.000 1.098 128 N CA 1.613 54.640 53.050 -0.037 0.000 0.872 128 N CB -0.165 38.294 38.487 -0.047 0.000 0.970 128 N HN 0.342 8.645 8.380 -0.129 0.000 0.467 129 E N -1.956 118.248 120.200 0.007 0.000 2.273 129 E HA -0.237 nan 4.350 nan 0.000 0.198 129 E C -0.426 176.257 176.600 0.139 0.000 1.002 129 E CA 1.636 58.067 56.400 0.052 0.000 0.828 129 E CB -0.028 29.690 29.700 0.030 0.000 0.747 129 E HN 0.358 8.655 8.360 -0.028 0.045 0.491 130 T N -7.307 107.324 114.554 0.128 0.000 2.924 130 T HA 0.263 nan 4.350 nan 0.000 0.291 130 T C -0.640 174.131 174.700 0.119 0.000 1.045 130 T CA -1.996 60.209 62.100 0.175 0.000 1.015 130 T CB 2.239 71.204 68.868 0.162 0.000 1.103 130 T HN -0.608 7.605 8.240 0.083 0.076 0.496 131 D N -0.057 120.422 120.400 0.131 0.000 2.116 131 D HA -0.364 nan 4.640 nan 0.000 0.193 131 D C -0.324 176.019 176.300 0.071 0.000 0.998 131 D CA 2.210 56.264 54.000 0.089 0.000 0.836 131 D CB -0.418 40.436 40.800 0.089 0.000 0.951 131 D HN 0.432 8.909 8.370 0.178 0.000 0.449 132 V N -6.241 113.721 119.914 0.080 0.000 3.193 132 V HA 0.273 nan 4.120 nan 0.000 0.320 132 V C -0.642 175.506 176.094 0.089 0.000 1.112 132 V CA -2.608 59.740 62.300 0.081 0.000 1.026 132 V CB 2.341 34.219 31.823 0.093 0.000 1.128 132 V HN -0.841 7.403 8.190 0.091 0.000 0.452 133 L N 0.743 122.017 121.223 0.085 0.000 2.423 133 L HA 0.305 nan 4.340 nan 0.000 0.249 133 L C -0.602 176.319 176.870 0.085 0.000 1.276 133 L CA 0.153 55.030 54.840 0.061 0.000 1.199 133 L CB -1.561 40.515 42.059 0.028 0.000 1.407 133 L HN 0.150 8.435 8.230 0.092 0.000 0.410 134 M N 1.818 121.489 119.600 0.118 0.000 2.518 134 M HA 0.394 nan 4.480 nan 0.000 0.300 134 M C -2.554 173.835 176.300 0.148 0.000 1.175 134 M CA -3.893 51.498 55.300 0.152 0.000 0.890 134 M CB 3.237 35.971 32.600 0.224 0.000 1.710 134 M HN 0.157 8.473 8.290 0.116 0.043 0.453 135 P HA 0.022 nan 4.420 nan 0.000 0.265 135 P C -0.373 176.981 177.300 0.089 0.000 1.193 135 P CA 0.193 63.395 63.100 0.170 0.000 0.765 135 P CB 0.351 32.187 31.700 0.225 0.000 0.823 136 A N 4.478 127.313 122.820 0.024 0.000 1.927 136 A HA -0.333 nan 4.320 nan 0.000 0.220 136 A C -0.377 177.208 177.584 0.001 0.000 1.185 136 A CA 4.944 56.935 52.037 -0.076 0.000 0.639 136 A CB -2.671 15.956 19.000 -0.621 0.000 0.820 136 A HN 0.580 8.951 8.150 0.047 -0.193 0.451 137 P HA -0.275 nan 4.420 nan 0.000 0.210 137 P C 1.313 178.612 177.300 -0.002 0.000 1.185 137 P CA 2.571 65.674 63.100 0.005 0.000 0.924 137 P CB -0.466 31.078 31.700 -0.260 0.000 0.786 138 I N -2.866 117.640 120.570 -0.108 0.000 2.530 138 I HA -0.400 nan 4.170 nan 0.000 0.257 138 I C 1.584 177.537 176.117 -0.272 0.000 1.179 138 I CA 2.196 63.355 61.300 -0.235 0.000 1.440 138 I CB -0.276 37.575 38.000 -0.249 0.000 1.087 138 I HN -0.390 7.757 8.210 -0.105 0.000 0.440 139 T N 3.772 118.290 114.554 -0.061 0.000 2.698 139 T HA -0.283 nan 4.350 nan 0.000 0.260 139 T C 1.775 176.430 174.700 -0.075 0.000 1.044 139 T CA 5.333 67.393 62.100 -0.065 0.000 1.149 139 T CB -0.517 68.311 68.868 -0.068 0.000 0.864 139 T HN -0.621 7.609 8.240 0.021 0.022 0.419 140 Y N 0.099 120.486 120.300 0.145 0.000 2.477 140 Y HA -0.120 nan 4.550 nan 0.000 0.303 140 Y C 0.582 176.528 175.900 0.077 0.000 1.202 140 Y CA 0.858 59.050 58.100 0.153 0.000 1.282 140 Y CB -1.173 37.423 38.460 0.228 0.000 1.071 140 Y HN -0.211 8.331 8.280 0.436 0.000 0.510 141 A N -0.038 122.862 122.820 0.134 0.000 2.054 141 A HA 0.006 nan 4.320 nan 0.000 0.221 141 A C 1.222 178.899 177.584 0.156 0.000 1.587 141 A CA 1.395 53.481 52.037 0.082 0.000 0.664 141 A CB 0.025 19.020 19.000 -0.009 0.000 1.248 141 A HN 0.345 8.377 8.150 0.087 0.170 0.527 142 H N 0.310 119.449 119.070 0.115 0.000 2.325 142 H HA -0.486 nan 4.556 nan 0.000 0.293 142 H C 2.836 178.288 175.328 0.207 0.000 1.106 142 H CA 3.558 59.715 56.048 0.181 0.000 1.247 142 H CB -0.016 29.871 29.762 0.209 0.000 1.359 142 H HN 0.042 8.200 8.280 -0.030 0.103 0.488 143 R N -1.909 118.732 120.500 0.235 0.000 2.105 143 R HA -0.418 nan 4.340 nan 0.000 0.239 143 R C 2.309 178.683 176.300 0.123 0.000 1.135 143 R CA 3.392 59.565 56.100 0.121 0.000 0.967 143 R CB -0.281 30.021 30.300 0.003 0.000 0.861 143 R HN 0.356 8.710 8.270 0.173 0.020 0.442 144 L N -0.829 120.487 121.223 0.155 0.000 1.961 144 L HA -0.257 nan 4.340 nan 0.000 0.210 144 L C 1.984 178.933 176.870 0.130 0.000 1.072 144 L CA 3.563 58.483 54.840 0.134 0.000 0.749 144 L CB -0.320 41.816 42.059 0.128 0.000 0.889 144 L HN 0.102 8.298 8.230 0.171 0.137 0.432 145 V N -4.573 115.453 119.914 0.187 0.000 2.594 145 V HA -0.499 nan 4.120 nan 0.000 0.253 145 V C 1.957 178.215 176.094 0.274 0.000 1.069 145 V CA 3.207 65.646 62.300 0.231 0.000 1.082 145 V CB -1.536 30.429 31.823 0.238 0.000 0.680 145 V HN -0.766 7.543 8.190 0.198 0.000 0.469 146 Q N 0.713 120.624 119.800 0.186 0.000 2.224 146 Q HA -0.369 nan 4.340 nan 0.000 0.203 146 Q C 2.309 178.207 176.000 -0.170 0.000 0.970 146 Q CA 3.249 58.856 55.803 -0.326 0.000 0.865 146 Q CB -0.256 28.160 28.738 -0.537 0.000 0.922 146 Q HN 0.253 8.567 8.270 0.257 0.111 0.445 147 R N -0.550 119.923 120.500 -0.046 0.000 2.148 147 R HA -0.281 nan 4.340 nan 0.000 0.223 147 R C 1.980 178.260 176.300 -0.034 0.000 1.088 147 R CA 2.908 58.983 56.100 -0.041 0.000 0.985 147 R CB -0.228 30.065 30.300 -0.012 0.000 0.880 147 R HN -0.105 8.078 8.270 0.008 0.091 0.451 148 Q N 0.146 119.949 119.800 0.004 0.000 2.061 148 Q HA -0.277 nan 4.340 nan 0.000 0.204 148 Q C 2.024 178.017 176.000 -0.012 0.000 0.984 148 Q CA 3.058 58.864 55.803 0.004 0.000 0.846 148 Q CB -0.166 28.604 28.738 0.053 0.000 0.902 148 Q HN -0.420 7.761 8.270 0.038 0.112 0.421 149 A N -3.479 119.345 122.820 0.006 0.000 2.168 149 A HA -0.137 nan 4.320 nan 0.000 0.215 149 A C 2.066 179.607 177.584 -0.073 0.000 1.152 149 A CA 2.091 54.116 52.037 -0.019 0.000 0.716 149 A CB -0.812 18.205 19.000 0.028 0.000 0.794 149 A HN -0.179 7.996 8.150 0.043 0.000 0.465 150 E N -1.365 118.779 120.200 -0.093 0.000 2.051 150 E HA -0.132 nan 4.350 nan 0.000 0.189 150 E C 1.957 178.511 176.600 -0.077 0.000 0.979 150 E CA 2.813 59.161 56.400 -0.086 0.000 0.803 150 E CB 0.618 30.268 29.700 -0.084 0.000 0.761 150 E HN -0.576 7.596 8.360 -0.099 0.130 0.451 151 V N -5.485 114.380 119.914 -0.082 0.000 3.623 151 V HA 0.157 nan 4.120 nan 0.000 0.271 151 V C 1.030 177.042 176.094 -0.136 0.000 1.248 151 V CA 1.112 63.350 62.300 -0.103 0.000 1.156 151 V CB -1.449 30.307 31.823 -0.112 0.000 0.870 151 V HN 0.214 8.273 8.190 -0.076 0.086 0.453 152 R N 0.803 121.237 120.500 -0.111 0.000 2.033 152 R HA -0.129 nan 4.340 nan 0.000 0.219 152 R C 1.518 177.766 176.300 -0.086 0.000 1.223 152 R CA 2.863 58.895 56.100 -0.112 0.000 0.971 152 R CB -0.587 29.660 30.300 -0.088 0.000 0.855 152 R HN 0.277 8.494 8.270 -0.089 0.000 0.452 153 K N 0.212 120.570 120.400 -0.070 0.000 2.034 153 K HA -0.376 nan 4.320 nan 0.000 0.214 153 K C 2.289 178.858 176.600 -0.051 0.000 1.051 153 K CA 3.063 59.315 56.287 -0.057 0.000 0.931 153 K CB -0.521 31.948 32.500 -0.051 0.000 0.715 153 K HN -0.111 8.099 8.250 -0.068 0.000 0.446 154 N N -3.080 115.588 118.700 -0.053 0.000 2.334 154 N HA -0.225 nan 4.740 nan 0.000 0.187 154 N C 0.898 176.384 175.510 -0.040 0.000 1.016 154 N CA 0.274 53.297 53.050 -0.045 0.000 0.879 154 N CB 0.301 38.759 38.487 -0.048 0.000 0.965 154 N HN -0.603 7.741 8.380 -0.059 0.000 0.438 155 G N -1.968 106.805 108.800 -0.047 0.000 2.788 155 G HA2 -0.388 nan 3.960 nan 0.000 0.249 155 G HA3 -0.388 nan 3.960 nan 0.000 0.249 155 G C -1.192 173.680 174.900 -0.046 0.000 1.008 155 G CA 0.213 45.289 45.100 -0.039 0.000 1.220 155 G HN -0.245 7.926 8.290 -0.055 0.087 0.506 156 T N 3.710 118.220 114.554 -0.073 0.000 3.409 156 T HA 0.210 nan 4.350 nan 0.000 0.242 156 T C 0.192 174.826 174.700 -0.110 0.000 1.000 156 T CA 0.773 62.829 62.100 -0.074 0.000 1.180 156 T CB 1.678 70.499 68.868 -0.078 0.000 1.210 156 T HN -0.224 7.957 8.240 -0.097 0.000 0.373 157 L N 1.236 122.321 121.223 -0.230 0.000 2.275 157 L HA 0.511 nan 4.340 nan 0.000 0.288 157 L C -0.911 175.773 176.870 -0.311 0.000 1.046 157 L CA -3.006 51.585 54.840 -0.416 0.000 0.805 157 L CB -0.306 41.140 42.059 -1.021 0.000 1.193 157 L HN -0.358 7.727 8.230 -0.240 0.000 0.426 158 P HA -0.033 nan 4.420 nan 0.000 0.252 158 P C -1.560 175.864 177.300 0.206 0.000 1.265 158 P CA 0.674 63.820 63.100 0.077 0.000 0.775 158 P CB -0.095 31.702 31.700 0.162 0.000 1.128 159 W N -6.776 114.551 121.300 0.045 0.000 2.304 159 W HA 0.218 nan 4.660 nan 0.000 0.326 159 W C -2.163 174.415 176.519 0.099 0.000 0.920 159 W CA -2.825 54.564 57.345 0.073 0.000 1.518 159 W CB 0.156 29.667 29.460 0.085 0.000 1.112 159 W HN -0.435 7.442 8.180 -0.332 0.103 0.528 160 L N 0.507 121.763 121.223 0.055 0.000 2.353 160 L HA 0.137 nan 4.340 nan 0.000 0.269 160 L C -0.566 176.350 176.870 0.078 0.000 1.085 160 L CA -0.874 54.017 54.840 0.086 0.000 0.938 160 L CB -0.953 41.050 42.059 -0.094 0.000 1.312 160 L HN -0.773 7.400 8.230 -0.095 0.000 0.429 161 R N 2.130 122.711 120.500 0.135 0.000 2.480 161 R HA -0.019 nan 4.340 nan 0.000 0.303 161 R C -0.429 175.894 176.300 0.037 0.000 0.985 161 R CA -2.376 53.760 56.100 0.060 0.000 1.051 161 R CB -0.533 29.840 30.300 0.121 0.000 0.935 161 R HN -0.624 7.778 8.270 0.220 0.000 0.410 162 P HA 0.022 nan 4.420 nan 0.000 0.259 162 P C -1.769 175.551 177.300 0.034 0.000 1.480 162 P CA -0.639 62.420 63.100 -0.068 0.000 0.842 162 P CB -1.093 30.513 31.700 -0.157 0.000 1.513 163 D N 0.623 121.136 120.400 0.189 0.000 2.441 163 D HA 0.055 nan 4.640 nan 0.000 0.221 163 D C -1.874 174.613 176.300 0.311 0.000 1.156 163 D CA -1.168 53.016 54.000 0.307 0.000 0.896 163 D CB -0.137 40.918 40.800 0.425 0.000 1.028 163 D HN -0.523 8.042 8.370 0.224 -0.061 0.509 164 A N 4.747 127.680 122.820 0.189 0.000 2.304 164 A HA 0.508 nan 4.320 nan 0.000 0.314 164 A C -1.716 175.896 177.584 0.046 0.000 1.187 164 A CA -1.471 50.635 52.037 0.115 0.000 0.810 164 A CB 2.558 21.613 19.000 0.093 0.000 1.183 164 A HN 0.605 8.847 8.150 0.155 0.000 0.487 165 K N 4.037 124.429 120.400 -0.013 0.000 2.156 165 K HA 0.661 nan 4.320 nan 0.000 0.271 165 K C -1.438 175.133 176.600 -0.047 0.000 0.995 165 K CA -1.108 55.137 56.287 -0.071 0.000 0.890 165 K CB 1.595 34.035 32.500 -0.100 0.000 1.073 165 K HN -0.045 8.182 8.250 -0.038 0.000 0.454 166 S N 2.993 118.671 115.700 -0.037 0.000 2.750 166 S HA 0.461 nan 4.470 nan 0.000 0.276 166 S C -1.994 172.591 174.600 -0.025 0.000 1.165 166 S CA -0.836 57.357 58.200 -0.012 0.000 1.047 166 S CB 1.694 64.911 63.200 0.028 0.000 1.056 166 S HN 0.776 9.057 8.310 -0.049 0.000 0.481 167 Q N 5.058 124.833 119.800 -0.041 0.000 2.257 167 Q HA 0.937 nan 4.340 nan 0.000 0.262 167 Q C -2.629 173.317 176.000 -0.090 0.000 0.997 167 Q CA -1.465 54.298 55.803 -0.067 0.000 0.873 167 Q CB 4.218 32.918 28.738 -0.064 0.000 1.312 167 Q HN 0.896 9.040 8.270 -0.033 0.106 0.450 168 V N 2.496 122.339 119.914 -0.117 0.000 3.000 168 V HA 0.689 nan 4.120 nan 0.000 0.300 168 V C -2.914 173.079 176.094 -0.168 0.000 1.251 168 V CA -1.644 60.564 62.300 -0.153 0.000 0.972 168 V CB 4.333 36.097 31.823 -0.097 0.000 1.065 168 V HN 0.631 8.748 8.190 -0.122 0.000 0.431 169 T N 3.928 118.343 114.554 -0.231 0.000 2.824 169 T HA 0.794 nan 4.350 nan 0.000 0.282 169 T C -1.569 173.010 174.700 -0.202 0.000 0.993 169 T CA -2.655 59.328 62.100 -0.196 0.000 0.967 169 T CB 1.506 70.251 68.868 -0.205 0.000 0.960 169 T HN -0.103 7.953 8.240 -0.306 0.000 0.441 170 F N 2.885 122.608 119.950 -0.378 0.000 2.477 170 F HA 0.287 nan 4.527 nan 0.000 0.335 170 F C -1.039 174.574 175.800 -0.313 0.000 1.130 170 F CA -1.297 56.451 58.000 -0.419 0.000 0.948 170 F CB 3.706 42.367 39.000 -0.565 0.000 1.154 170 F HN 0.654 8.894 8.300 -0.100 0.000 0.439 171 Q N 5.886 125.715 119.800 0.049 0.000 2.409 171 Q HA -0.070 nan 4.340 nan 0.000 0.240 171 Q C -0.780 175.383 176.000 0.272 0.000 1.226 171 Q CA -0.733 55.126 55.803 0.093 0.000 0.895 171 Q CB 0.315 29.073 28.738 0.033 0.000 1.491 171 Q HN 0.399 8.537 8.270 -0.011 0.126 0.509 172 Y N 9.115 129.489 120.300 0.123 0.000 2.616 172 Y HA -0.017 nan 4.550 nan 0.000 0.350 172 Y C -0.900 175.096 175.900 0.160 0.000 1.119 172 Y CA -2.474 55.709 58.100 0.137 0.000 1.467 172 Y CB -1.830 36.723 38.460 0.156 0.000 1.287 172 Y HN 0.044 8.401 8.280 0.296 0.101 0.504 173 D N 3.556 124.090 120.400 0.223 0.000 2.107 173 D HA -0.061 nan 4.640 nan 0.000 0.204 173 D C -0.332 176.039 176.300 0.118 0.000 0.978 173 D CA 2.267 56.352 54.000 0.142 0.000 0.852 173 D CB 1.340 42.195 40.800 0.092 0.000 1.008 173 D HN -0.355 8.147 8.370 0.220 0.000 0.458 174 D N -2.163 118.268 120.400 0.052 0.000 2.548 174 D HA 0.116 nan 4.640 nan 0.000 0.214 174 D C 0.136 176.403 176.300 -0.054 0.000 1.345 174 D CA 0.649 54.651 54.000 0.004 0.000 0.945 174 D CB 2.002 42.814 40.800 0.021 0.000 1.499 174 D HN -0.721 7.678 8.370 0.048 0.000 0.579 175 G N 2.808 111.529 108.800 -0.131 0.000 2.322 175 G HA2 -0.538 nan 3.960 nan 0.000 0.264 175 G HA3 -0.538 nan 3.960 nan 0.000 0.264 175 G C -0.811 174.007 174.900 -0.136 0.000 0.992 175 G CA 1.440 46.458 45.100 -0.137 0.000 0.624 175 G HN 0.431 8.620 8.290 -0.169 0.000 0.543 176 K N -1.921 118.416 120.400 -0.105 0.000 2.466 176 K HA 0.404 nan 4.320 nan 0.000 0.260 176 K C -1.681 174.920 176.600 0.001 0.000 1.011 176 K CA -1.607 54.677 56.287 -0.005 0.000 0.871 176 K CB 2.923 35.461 32.500 0.064 0.000 1.404 176 K HN -0.706 7.336 8.250 -0.108 0.143 0.450 177 I N -1.738 118.921 120.570 0.148 0.000 2.337 177 I HA 0.500 nan 4.170 nan 0.000 0.285 177 I C 0.061 176.346 176.117 0.281 0.000 1.041 177 I CA -0.993 60.443 61.300 0.226 0.000 1.199 177 I CB -1.004 37.077 38.000 0.134 0.000 1.370 177 I HN 0.187 8.537 8.210 0.232 0.000 0.470 178 V N 0.736 120.783 119.914 0.220 0.000 3.129 178 V HA 0.276 nan 4.120 nan 0.000 0.259 178 V C -0.203 176.008 176.094 0.196 0.000 1.116 178 V CA 0.140 62.568 62.300 0.213 0.000 1.127 178 V CB -0.298 31.611 31.823 0.143 0.000 0.742 178 V HN 0.150 8.465 8.190 0.208 0.000 0.474 179 G N -0.450 108.407 108.800 0.095 0.000 2.608 179 G HA2 0.259 nan 3.960 nan 0.000 0.291 179 G HA3 0.259 nan 3.960 nan 0.000 0.291 179 G C -3.108 171.667 174.900 -0.209 0.000 1.425 179 G CA 0.248 45.338 45.100 -0.015 0.000 0.787 179 G HN -0.835 7.479 8.290 0.112 0.043 0.484 180 I N -0.768 119.605 120.570 -0.328 0.000 2.560 180 I HA 0.312 nan 4.170 nan 0.000 0.283 180 I C -2.042 173.832 176.117 -0.406 0.000 1.115 180 I CA -1.577 59.354 61.300 -0.614 0.000 1.066 180 I CB 2.589 39.923 38.000 -1.110 0.000 1.221 180 I HN 0.194 8.276 8.210 -0.214 0.000 0.450 181 D N 10.759 130.962 120.400 -0.329 0.000 2.123 181 D HA -0.026 nan 4.640 nan 0.000 0.200 181 D C -1.304 174.800 176.300 -0.326 0.000 0.976 181 D CA 2.233 56.075 54.000 -0.263 0.000 0.831 181 D CB 1.323 42.001 40.800 -0.203 0.000 0.974 181 D HN 0.396 8.460 8.370 -0.336 0.104 0.469 182 A N -4.529 118.053 122.820 -0.397 0.000 2.500 182 A HA 0.448 nan 4.320 nan 0.000 0.291 182 A C -2.141 175.171 177.584 -0.452 0.000 1.048 182 A CA -0.348 51.398 52.037 -0.486 0.000 0.791 182 A CB 2.280 20.951 19.000 -0.548 0.000 1.309 182 A HN -0.308 7.609 8.150 -0.389 0.000 0.397 183 V N 0.669 120.278 119.914 -0.508 0.000 2.364 183 V HA 0.581 nan 4.120 nan 0.000 0.272 183 V C -1.424 174.560 176.094 -0.185 0.000 1.036 183 V CA -1.917 60.170 62.300 -0.355 0.000 0.880 183 V CB 0.307 31.895 31.823 -0.392 0.000 0.991 183 V HN 0.542 8.333 8.190 -0.665 0.000 0.460 184 V N 6.875 126.739 119.914 -0.084 0.000 2.311 184 V HA 0.733 nan 4.120 nan 0.000 0.275 184 V C -1.883 174.224 176.094 0.020 0.000 1.022 184 V CA -1.620 60.709 62.300 0.049 0.000 0.830 184 V CB -0.100 31.763 31.823 0.066 0.000 1.012 184 V HN 0.915 8.937 8.190 -0.104 0.106 0.452 185 L N 8.330 129.576 121.223 0.037 0.000 2.406 185 L HA 0.769 nan 4.340 nan 0.000 0.270 185 L C -2.017 174.853 176.870 0.000 0.000 0.982 185 L CA -1.542 53.308 54.840 0.018 0.000 0.843 185 L CB 3.054 45.137 42.059 0.040 0.000 1.225 185 L HN 0.772 9.044 8.230 0.071 0.000 0.412 186 S N 6.833 122.498 115.700 -0.058 0.000 2.508 186 S HA 0.625 nan 4.470 nan 0.000 0.284 186 S C -1.686 172.847 174.600 -0.112 0.000 1.192 186 S CA -1.778 56.340 58.200 -0.138 0.000 1.070 186 S CB 1.470 64.499 63.200 -0.286 0.000 1.004 186 S HN 0.478 8.750 8.310 -0.064 0.000 0.493 187 T N 3.580 118.120 114.554 -0.023 0.000 2.893 187 T HA 0.245 nan 4.350 nan 0.000 0.293 187 T C -2.000 172.862 174.700 0.271 0.000 1.027 187 T CA -0.739 61.416 62.100 0.093 0.000 0.988 187 T CB 2.121 71.052 68.868 0.104 0.000 1.043 187 T HN 0.187 8.761 8.240 0.018 -0.323 0.461 188 Q N 6.510 126.562 119.800 0.420 0.000 2.340 188 Q HA 0.092 nan 4.340 nan 0.000 0.249 188 Q C -1.003 175.249 176.000 0.421 0.000 0.957 188 Q CA 0.452 56.593 55.803 0.563 0.000 0.882 188 Q CB 1.371 30.422 28.738 0.522 0.000 1.235 188 Q HN 0.375 8.861 8.270 0.359 0.000 0.439 189 H N 0.964 120.236 119.070 0.336 0.000 3.064 189 H HA 0.288 nan 4.556 nan 0.000 0.352 189 H C -1.624 173.844 175.328 0.233 0.000 1.260 189 H CA -1.462 54.808 56.048 0.371 0.000 1.160 189 H CB 2.645 32.695 29.762 0.479 0.000 1.879 189 H HN 0.440 8.654 8.280 -0.109 0.000 0.544 190 S N -0.688 115.182 115.700 0.284 0.000 2.572 190 S HA -0.204 nan 4.470 nan 0.000 0.262 190 S C 1.631 176.291 174.600 0.099 0.000 1.375 190 S CA 0.605 58.888 58.200 0.139 0.000 0.996 190 S CB 1.262 64.556 63.200 0.157 0.000 0.892 190 S HN -0.085 8.489 8.310 0.440 0.000 0.562 191 E N 2.697 122.922 120.200 0.042 0.000 2.516 191 E HA -0.103 nan 4.350 nan 0.000 0.199 191 E C -0.023 176.585 176.600 0.014 0.000 1.069 191 E CA 1.915 58.334 56.400 0.033 0.000 0.876 191 E CB -0.493 29.217 29.700 0.017 0.000 0.843 191 E HN 0.541 8.925 8.360 0.039 0.000 0.530 192 E N -1.587 118.606 120.200 -0.011 0.000 2.150 192 E HA -0.211 nan 4.350 nan 0.000 0.193 192 E C 0.058 176.556 176.600 -0.169 0.000 0.985 192 E CA 1.755 58.108 56.400 -0.078 0.000 0.814 192 E CB 0.603 30.242 29.700 -0.102 0.000 0.752 192 E HN -0.599 7.666 8.360 0.016 0.105 0.466 193 I N -1.198 119.231 120.570 -0.234 0.000 2.312 193 I HA -0.018 nan 4.170 nan 0.000 0.290 193 I C -0.968 174.982 176.117 -0.279 0.000 1.008 193 I CA -2.578 58.447 61.300 -0.458 0.000 1.226 193 I CB -0.422 36.957 38.000 -1.035 0.000 1.371 193 I HN -0.844 7.267 8.210 -0.081 0.051 0.468 194 D N 7.885 128.153 120.400 -0.220 0.000 2.455 194 D HA -0.136 nan 4.640 nan 0.000 0.241 194 D C 0.663 176.851 176.300 -0.186 0.000 1.138 194 D CA 0.577 54.491 54.000 -0.143 0.000 0.877 194 D CB 1.802 42.538 40.800 -0.107 0.000 1.187 194 D HN -0.091 8.146 8.370 -0.221 0.000 0.451 195 Q N 4.754 124.472 119.800 -0.136 0.000 2.135 195 Q HA -0.389 nan 4.340 nan 0.000 0.204 195 Q C 1.891 177.833 176.000 -0.097 0.000 0.981 195 Q CA 3.631 59.350 55.803 -0.140 0.000 0.856 195 Q CB -0.031 28.661 28.738 -0.076 0.000 0.902 195 Q HN 0.642 8.860 8.270 -0.086 0.000 0.425 196 K N -1.016 119.344 120.400 -0.068 0.000 2.113 196 K HA -0.357 nan 4.320 nan 0.000 0.208 196 K C 2.146 178.724 176.600 -0.036 0.000 1.047 196 K CA 3.192 59.455 56.287 -0.041 0.000 0.928 196 K CB -0.492 31.987 32.500 -0.034 0.000 0.716 196 K HN -0.539 7.850 8.250 -0.065 -0.178 0.446 197 S N 0.006 115.667 115.700 -0.065 0.000 2.428 197 S HA -0.211 nan 4.470 nan 0.000 0.230 197 S C 1.821 176.433 174.600 0.020 0.000 1.014 197 S CA 3.266 61.443 58.200 -0.039 0.000 0.957 197 S CB -0.197 62.947 63.200 -0.092 0.000 0.784 197 S HN -0.545 7.878 8.310 -0.098 -0.171 0.499 198 L N 2.884 124.090 121.223 -0.029 0.000 2.049 198 L HA -0.284 nan 4.340 nan 0.000 0.203 198 L C 1.172 178.123 176.870 0.134 0.000 1.074 198 L CA 3.029 57.958 54.840 0.147 0.000 0.749 198 L CB -0.391 41.629 42.059 -0.066 0.000 0.907 198 L HN -0.039 7.976 8.230 -0.122 0.142 0.439 199 Q N -1.411 118.417 119.800 0.047 0.000 2.197 199 Q HA -0.458 nan 4.340 nan 0.000 0.211 199 Q C 2.679 178.709 176.000 0.050 0.000 0.993 199 Q CA 3.521 59.352 55.803 0.046 0.000 0.883 199 Q CB -0.263 28.485 28.738 0.016 0.000 0.916 199 Q HN 0.396 8.665 8.270 -0.001 0.000 0.418 200 E N -2.049 118.181 120.200 0.050 0.000 2.086 200 E HA -0.096 nan 4.350 nan 0.000 0.190 200 E C 1.880 178.528 176.600 0.080 0.000 0.975 200 E CA 1.534 57.962 56.400 0.047 0.000 0.813 200 E CB -0.323 29.396 29.700 0.031 0.000 0.768 200 E HN -0.194 7.999 8.360 0.041 0.192 0.457 201 A N 0.487 123.396 122.820 0.148 0.000 1.902 201 A HA -0.184 nan 4.320 nan 0.000 0.217 201 A C 2.389 180.027 177.584 0.089 0.000 1.181 201 A CA 3.159 55.295 52.037 0.166 0.000 0.623 201 A CB -0.673 18.549 19.000 0.371 0.000 0.818 201 A HN 0.269 8.328 8.150 0.182 0.201 0.443 202 V N -0.288 119.689 119.914 0.106 0.000 2.332 202 V HA -0.468 nan 4.120 nan 0.000 0.248 202 V C 2.065 178.203 176.094 0.074 0.000 1.055 202 V CA 5.054 67.398 62.300 0.074 0.000 1.038 202 V CB -0.468 31.417 31.823 0.102 0.000 0.651 202 V HN 0.504 8.759 8.190 0.145 0.022 0.450 203 M N -1.381 118.264 119.600 0.074 0.000 2.254 203 M HA -0.326 nan 4.480 nan 0.000 0.265 203 M C 1.852 178.171 176.300 0.031 0.000 1.066 203 M CA 3.104 58.438 55.300 0.057 0.000 1.123 203 M CB -0.148 32.439 32.600 -0.021 0.000 1.388 203 M HN -0.519 7.804 8.290 0.072 0.010 0.425 204 E N 0.099 120.314 120.200 0.025 0.000 2.004 204 E HA -0.296 nan 4.350 nan 0.000 0.193 204 E C 2.648 179.260 176.600 0.021 0.000 0.985 204 E CA 3.046 59.457 56.400 0.019 0.000 0.832 204 E CB 0.007 29.718 29.700 0.019 0.000 0.787 204 E HN -0.453 7.926 8.360 0.032 0.000 0.466 205 E N -2.980 117.225 120.200 0.008 0.000 2.447 205 E HA -0.003 nan 4.350 nan 0.000 0.195 205 E C 1.974 178.571 176.600 -0.006 0.000 1.028 205 E CA 1.462 57.857 56.400 -0.008 0.000 0.876 205 E CB 0.414 30.095 29.700 -0.033 0.000 0.885 205 E HN -0.011 8.354 8.360 0.008 0.000 0.500 206 I N -1.635 118.941 120.570 0.009 0.000 3.098 206 I HA 0.003 nan 4.170 nan 0.000 0.241 206 I C 1.939 178.094 176.117 0.062 0.000 1.081 206 I CA 1.230 62.544 61.300 0.022 0.000 1.487 206 I CB -0.379 37.631 38.000 0.017 0.000 1.366 206 I HN 0.061 8.145 8.210 0.020 0.139 0.463 207 I N 0.270 120.896 120.570 0.092 0.000 2.072 207 I HA -0.566 nan 4.170 nan 0.000 0.235 207 I C 1.957 178.156 176.117 0.137 0.000 1.058 207 I CA 4.184 65.566 61.300 0.136 0.000 1.320 207 I CB -0.399 37.733 38.000 0.220 0.000 1.047 207 I HN 0.069 8.230 8.210 0.089 0.103 0.397 208 K N 0.266 120.739 120.400 0.122 0.000 2.032 208 K HA -0.231 nan 4.320 nan 0.000 0.209 208 K C -1.060 175.595 176.600 0.092 0.000 1.048 208 K CA 4.720 61.072 56.287 0.108 0.000 0.927 208 K CB -1.645 30.891 32.500 0.060 0.000 0.712 208 K HN -0.517 7.794 8.250 0.101 0.000 0.441 209 P HA -0.134 nan 4.420 nan 0.000 0.223 209 P C 0.020 177.375 177.300 0.092 0.000 1.144 209 P CA 1.606 64.745 63.100 0.065 0.000 0.783 209 P CB 0.027 31.753 31.700 0.042 0.000 0.771 210 I N -4.211 116.433 120.570 0.123 0.000 4.227 210 I HA 0.109 nan 4.170 nan 0.000 0.334 210 I C -1.343 174.934 176.117 0.267 0.000 1.341 210 I CA -1.457 59.950 61.300 0.179 0.000 1.123 210 I CB 1.572 39.660 38.000 0.146 0.000 1.097 210 I HN -0.184 7.974 8.210 0.117 0.122 0.399 211 L N 1.758 123.106 121.223 0.209 0.000 2.261 211 L HA 0.291 nan 4.340 nan 0.000 0.289 211 L C -2.589 174.378 176.870 0.160 0.000 1.059 211 L CA -2.395 52.560 54.840 0.191 0.000 0.816 211 L CB 0.644 42.766 42.059 0.105 0.000 1.191 211 L HN -0.711 7.622 8.230 0.172 0.000 0.431 212 P HA -0.015 nan 4.420 nan 0.000 0.264 212 P C -0.506 176.830 177.300 0.060 0.000 1.236 212 P CA -0.085 63.054 63.100 0.065 0.000 0.811 212 P CB 0.358 32.004 31.700 -0.091 0.000 0.840 213 A N 7.481 130.328 122.820 0.045 0.000 2.125 213 A HA -0.230 nan 4.320 nan 0.000 0.219 213 A C 0.493 178.108 177.584 0.051 0.000 1.156 213 A CA 2.142 54.218 52.037 0.065 0.000 0.671 213 A CB -0.939 18.088 19.000 0.046 0.000 0.794 213 A HN 0.386 8.559 8.150 0.038 0.000 0.459 214 E N -1.535 118.653 120.200 -0.020 0.000 2.118 214 E HA -0.250 nan 4.350 nan 0.000 0.195 214 E C 0.970 177.577 176.600 0.011 0.000 0.992 214 E CA 1.684 58.045 56.400 -0.065 0.000 0.804 214 E CB -0.384 29.198 29.700 -0.196 0.000 0.741 214 E HN 0.291 8.559 8.360 -0.054 0.059 0.458 215 W N -3.095 118.193 121.300 -0.020 0.000 2.443 215 W HA -0.093 nan 4.660 nan 0.000 0.296 215 W C 0.483 176.967 176.519 -0.058 0.000 1.202 215 W CA 0.908 58.229 57.345 -0.040 0.000 1.312 215 W CB 0.237 29.638 29.460 -0.097 0.000 1.120 215 W HN -0.556 7.655 8.180 0.052 0.000 0.536 216 L N -0.713 120.625 121.223 0.191 0.000 2.700 216 L HA -0.232 nan 4.340 nan 0.000 0.272 216 L C 0.355 177.281 176.870 0.093 0.000 1.176 216 L CA 0.468 55.373 54.840 0.109 0.000 0.961 216 L CB -0.574 41.568 42.059 0.137 0.000 1.249 216 L HN -0.823 7.396 8.230 0.196 0.129 0.487 217 T N 3.040 117.632 114.554 0.063 0.000 2.801 217 T HA 0.075 nan 4.350 nan 0.000 0.324 217 T C 0.471 175.212 174.700 0.068 0.000 1.088 217 T CA -0.510 61.623 62.100 0.055 0.000 0.975 217 T CB 0.643 69.528 68.868 0.028 0.000 1.316 217 T HN 0.237 8.495 8.240 0.030 0.000 0.533 218 S N 0.141 115.871 115.700 0.050 0.000 2.588 218 S HA 0.219 nan 4.470 nan 0.000 0.245 218 S C -1.167 173.459 174.600 0.043 0.000 1.021 218 S CA -0.107 58.123 58.200 0.050 0.000 1.006 218 S CB 0.340 63.560 63.200 0.033 0.000 0.830 218 S HN 0.519 8.853 8.310 0.040 0.000 0.468 219 A N 1.575 124.415 122.820 0.033 0.000 2.192 219 A HA 0.133 nan 4.320 nan 0.000 0.208 219 A C -0.931 176.649 177.584 -0.006 0.000 1.220 219 A CA 0.666 52.709 52.037 0.009 0.000 0.900 219 A CB 1.365 20.357 19.000 -0.013 0.000 0.937 219 A HN -0.355 7.732 8.150 0.034 0.084 0.487 220 T N 1.727 116.283 114.554 0.005 0.000 2.761 220 T HA -0.094 nan 4.350 nan 0.000 0.287 220 T C -0.322 174.350 174.700 -0.047 0.000 0.931 220 T CA 0.152 62.208 62.100 -0.073 0.000 1.164 220 T CB -0.430 68.388 68.868 -0.083 0.000 0.876 220 T HN -0.532 7.732 8.240 0.039 0.000 0.534 221 K N 10.027 130.310 120.400 -0.195 0.000 2.349 221 K HA 0.073 nan 4.320 nan 0.000 0.289 221 K C -0.581 175.830 176.600 -0.315 0.000 1.064 221 K CA -0.627 55.561 56.287 -0.166 0.000 0.947 221 K CB 0.438 32.725 32.500 -0.356 0.000 1.007 221 K HN 0.372 8.469 8.250 -0.256 0.000 0.478 222 F N 3.694 123.665 119.950 0.036 0.000 2.420 222 F HA 0.195 nan 4.527 nan 0.000 0.352 222 F C 0.172 176.169 175.800 0.328 0.000 1.108 222 F CA -0.185 57.877 58.000 0.102 0.000 1.162 222 F CB 0.718 39.760 39.000 0.070 0.000 1.118 222 F HN 0.031 8.675 8.300 0.573 0.000 0.510 223 F N 6.490 126.444 119.950 0.008 0.000 2.686 223 F HA 0.248 nan 4.527 nan 0.000 0.365 223 F C -1.902 173.903 175.800 0.009 0.000 1.196 223 F CA -2.325 55.677 58.000 0.003 0.000 1.198 223 F CB 1.802 40.775 39.000 -0.045 0.000 1.454 223 F HN 0.589 9.016 8.300 0.212 0.000 0.539 224 I N -1.312 119.359 120.570 0.169 0.000 2.331 224 I HA 0.176 nan 4.170 nan 0.000 0.292 224 I C -0.174 175.962 176.117 0.032 0.000 0.998 224 I CA -1.336 60.027 61.300 0.105 0.000 1.267 224 I CB 0.937 39.016 38.000 0.132 0.000 1.386 224 I HN -0.593 7.721 8.210 0.175 0.000 0.476 225 N N 5.280 123.977 118.700 -0.004 0.000 2.738 225 N HA -0.272 nan 4.740 nan 0.000 0.249 225 N C -1.747 173.727 175.510 -0.061 0.000 1.047 225 N CA 0.670 53.698 53.050 -0.037 0.000 0.707 225 N CB -0.938 37.558 38.487 0.015 0.000 0.937 225 N HN 0.361 8.618 8.380 -0.001 0.122 0.545 226 P HA -0.056 nan 4.420 nan 0.000 0.217 226 P C 0.034 177.284 177.300 -0.084 0.000 1.154 226 P CA 1.039 64.055 63.100 -0.140 0.000 0.841 226 P CB 0.029 31.570 31.700 -0.266 0.000 0.788 227 T N -2.950 111.572 114.554 -0.052 0.000 3.182 227 T HA 0.032 nan 4.350 nan 0.000 0.274 227 T C 0.850 175.587 174.700 0.061 0.000 0.997 227 T CA -1.380 60.723 62.100 0.005 0.000 1.082 227 T CB -1.821 67.068 68.868 0.034 0.000 1.005 227 T HN -0.190 8.008 8.240 -0.070 0.000 0.688 228 G N 6.901 115.725 108.800 0.040 0.000 3.434 228 G HA2 -0.504 nan 3.960 nan 0.000 0.343 228 G HA3 -0.504 nan 3.960 nan 0.000 0.343 228 G C -1.140 173.832 174.900 0.120 0.000 1.240 228 G CA 1.453 46.592 45.100 0.064 0.000 0.996 228 G HN 0.396 8.627 8.290 0.007 0.063 0.650 229 R N 0.612 121.217 120.500 0.174 0.000 2.799 229 R HA 0.535 nan 4.340 nan 0.000 0.270 229 R C -1.946 174.550 176.300 0.326 0.000 1.010 229 R CA -1.544 54.720 56.100 0.274 0.000 0.916 229 R CB 2.886 33.314 30.300 0.214 0.000 1.228 229 R HN -0.412 7.938 8.270 0.163 0.018 0.469 230 F N 1.673 121.651 119.950 0.047 0.000 2.539 230 F HA 0.316 nan 4.527 nan 0.000 0.328 230 F C -1.648 174.046 175.800 -0.176 0.000 1.148 230 F CA -1.234 56.756 58.000 -0.017 0.000 0.940 230 F CB 3.030 42.081 39.000 0.085 0.000 1.194 230 F HN -0.211 8.277 8.300 0.313 0.000 0.438 231 V N 5.422 125.247 119.914 -0.148 0.000 3.177 231 V HA 0.138 nan 4.120 nan 0.000 0.219 231 V C -0.197 175.823 176.094 -0.123 0.000 1.344 231 V CA 0.331 62.541 62.300 -0.150 0.000 1.324 231 V CB 1.392 33.146 31.823 -0.115 0.000 1.165 231 V HN 0.170 8.226 8.190 -0.222 0.000 0.510 232 I N 1.452 121.923 120.570 -0.165 0.000 2.496 232 I HA -0.090 nan 4.170 nan 0.000 0.285 232 I C -0.597 175.333 176.117 -0.312 0.000 1.080 232 I CA 0.083 61.287 61.300 -0.160 0.000 1.404 232 I CB 0.397 38.316 38.000 -0.135 0.000 1.403 232 I HN -0.430 7.680 8.210 -0.166 0.000 0.539 233 G N 4.911 113.583 108.800 -0.214 0.000 2.576 233 G HA2 0.321 nan 3.960 nan 0.000 0.290 233 G HA3 0.321 nan 3.960 nan 0.000 0.290 233 G C -1.829 173.020 174.900 -0.084 0.000 1.442 233 G CA -0.029 44.920 45.100 -0.251 0.000 0.792 233 G HN -0.209 8.014 8.290 -0.111 0.000 0.491 234 G N -0.248 108.552 108.800 0.000 0.000 2.698 234 G HA2 -0.321 nan 3.960 nan 0.000 0.233 234 G HA3 -0.321 nan 3.960 nan 0.000 0.233 234 G C -2.129 172.691 174.900 -0.133 0.000 1.352 234 G CA -0.200 44.825 45.100 -0.124 0.000 0.879 234 G HN -0.539 8.043 8.290 0.066 -0.252 0.567 235 P HA -0.109 nan 4.420 nan 0.000 0.231 235 P C 0.210 177.474 177.300 -0.061 0.000 1.158 235 P CA 1.500 64.584 63.100 -0.027 0.000 0.763 235 P CB 0.135 31.856 31.700 0.036 0.000 0.805 236 M N -0.965 118.591 119.600 -0.073 0.000 2.195 236 M HA -0.267 nan 4.480 nan 0.000 0.260 236 M C 1.166 177.424 176.300 -0.070 0.000 1.066 236 M CA 2.129 57.389 55.300 -0.068 0.000 1.089 236 M CB -0.626 31.929 32.600 -0.075 0.000 1.377 236 M HN -0.063 8.067 8.290 -0.104 0.098 0.411 237 G N -4.754 104.000 108.800 -0.077 0.000 2.958 237 G HA2 0.037 nan 3.960 nan 0.000 0.225 237 G HA3 0.037 nan 3.960 nan 0.000 0.225 237 G C -1.434 173.438 174.900 -0.048 0.000 1.036 237 G CA -0.139 44.925 45.100 -0.060 0.000 0.880 237 G HN -0.290 7.920 8.290 -0.090 0.026 0.557 238 D N -1.058 119.311 120.400 -0.053 0.000 2.650 238 D HA 0.226 nan 4.640 nan 0.000 0.255 238 D C -2.198 174.067 176.300 -0.058 0.000 1.135 238 D CA -1.109 52.864 54.000 -0.045 0.000 1.099 238 D CB 3.026 43.803 40.800 -0.040 0.000 1.273 238 D HN -0.452 7.760 8.370 -0.063 0.120 0.628 239 C N -1.331 117.923 119.300 -0.077 0.000 2.802 239 C HA 0.684 nan 4.460 nan 0.000 0.307 239 C C -0.971 173.902 174.990 -0.195 0.000 1.222 239 C CA -2.211 56.744 59.018 -0.105 0.000 1.580 239 C CB 2.779 30.474 27.740 -0.074 0.000 2.119 239 C HN -0.097 8.087 8.230 -0.077 0.000 0.479 240 G N 4.443 113.089 108.800 -0.257 0.000 2.719 240 G HA2 0.650 nan 3.960 nan 0.000 0.298 240 G HA3 0.650 nan 3.960 nan 0.000 0.298 240 G C -2.648 172.055 174.900 -0.328 0.000 1.433 240 G CA 0.025 44.964 45.100 -0.268 0.000 1.034 240 G HN 0.879 9.011 8.290 -0.263 0.000 0.517 241 L N -1.148 119.894 121.223 -0.302 0.000 2.359 241 L HA 0.923 nan 4.340 nan 0.000 0.256 241 L C 0.023 176.819 176.870 -0.123 0.000 1.026 241 L CA -2.896 51.786 54.840 -0.263 0.000 0.828 241 L CB 1.944 43.783 42.059 -0.367 0.000 1.406 241 L HN 0.432 8.720 8.230 -0.256 -0.212 0.413 242 T N 2.934 117.452 114.554 -0.060 0.000 2.822 242 T HA -0.162 nan 4.350 nan 0.000 0.288 242 T C 1.323 176.008 174.700 -0.025 0.000 0.991 242 T CA 2.575 64.663 62.100 -0.020 0.000 1.176 242 T CB -0.627 68.245 68.868 0.008 0.000 0.951 242 T HN -0.016 8.196 8.240 -0.046 0.000 0.526 243 G N 7.870 116.661 108.800 -0.014 0.000 2.441 243 G HA2 -0.368 nan 3.960 nan 0.000 0.298 243 G HA3 -0.368 nan 3.960 nan 0.000 0.298 243 G C 0.016 174.883 174.900 -0.054 0.000 0.949 243 G CA 0.951 46.038 45.100 -0.023 0.000 1.072 243 G HN 0.520 8.840 8.290 -0.003 -0.033 0.512 244 R N -3.593 116.871 120.500 -0.060 0.000 2.317 244 R HA 0.000 nan 4.340 nan 0.000 0.208 244 R C 0.209 176.463 176.300 -0.077 0.000 0.914 244 R CA 0.133 56.186 56.100 -0.077 0.000 1.060 244 R CB 0.253 30.509 30.300 -0.074 0.000 1.015 244 R HN -0.839 7.358 8.270 -0.060 0.037 0.498 245 K N 1.691 122.061 120.400 -0.050 0.000 2.155 245 K HA -0.016 nan 4.320 nan 0.000 0.240 245 K C -0.848 175.683 176.600 -0.116 0.000 1.193 245 K CA -0.949 55.313 56.287 -0.042 0.000 1.104 245 K CB -1.636 30.884 32.500 0.034 0.000 1.558 245 K HN -0.171 8.005 8.250 -0.037 0.052 0.313 246 I N 1.962 122.420 120.570 -0.188 0.000 4.057 246 I HA 0.014 nan 4.170 nan 0.000 0.334 246 I C -0.739 175.130 176.117 -0.413 0.000 1.308 246 I CA 0.163 61.272 61.300 -0.318 0.000 1.125 246 I CB 0.629 38.417 38.000 -0.353 0.000 1.034 246 I HN -0.118 7.959 8.210 -0.171 0.030 0.401 247 I N -0.805 119.592 120.570 -0.288 0.000 2.729 247 I HA -0.113 nan 4.170 nan 0.000 0.256 247 I C 1.959 177.974 176.117 -0.170 0.000 1.115 247 I CA 2.248 63.395 61.300 -0.255 0.000 1.446 247 I CB -0.499 37.382 38.000 -0.199 0.000 1.176 247 I HN -0.461 7.619 8.210 -0.218 0.000 0.446 248 V N 1.803 121.648 119.914 -0.116 0.000 2.363 248 V HA -0.561 nan 4.120 nan 0.000 0.254 248 V C 0.743 176.872 176.094 0.060 0.000 1.074 248 V CA 4.195 66.483 62.300 -0.020 0.000 1.069 248 V CB -0.574 31.236 31.823 -0.021 0.000 0.659 248 V HN 0.188 8.303 8.190 -0.125 0.000 0.455 249 D N -3.414 116.931 120.400 -0.092 0.000 2.264 249 D HA -0.091 nan 4.640 nan 0.000 0.208 249 D C -0.504 175.659 176.300 -0.228 0.000 0.966 249 D CA 2.746 56.658 54.000 -0.146 0.000 0.864 249 D CB 0.785 41.400 40.800 -0.307 0.000 0.933 249 D HN 0.304 8.580 8.370 -0.157 0.000 0.499 250 T N -4.696 109.688 114.554 -0.283 0.000 3.313 250 T HA 0.312 nan 4.350 nan 0.000 0.333 250 T C -1.414 172.993 174.700 -0.488 0.000 0.904 250 T CA -0.784 61.050 62.100 -0.442 0.000 1.079 250 T CB -0.051 68.401 68.868 -0.694 0.000 1.017 250 T HN -0.322 7.624 8.240 -0.230 0.156 0.471 251 Y N 0.278 120.657 120.300 0.130 0.000 2.900 251 Y HA -0.408 nan 4.550 nan 0.000 0.132 251 Y C 0.227 176.094 175.900 -0.055 0.000 1.815 251 Y CA -1.782 56.330 58.100 0.020 0.000 1.009 251 Y CB -2.483 35.944 38.460 -0.055 0.000 1.622 251 Y HN 0.294 8.684 8.280 0.185 0.000 0.332 252 G N -0.004 108.784 108.800 -0.020 0.000 2.298 252 G HA2 -0.326 nan 3.960 nan 0.000 0.284 252 G HA3 -0.326 nan 3.960 nan 0.000 0.284 252 G C 0.302 175.103 174.900 -0.164 0.000 1.013 252 G CA 1.021 46.050 45.100 -0.118 0.000 1.365 252 G HN 0.374 8.653 8.290 -0.017 0.000 0.415 253 G N 5.853 114.615 108.800 -0.063 0.000 3.757 253 G HA2 -0.414 nan 3.960 nan 0.000 0.215 253 G HA3 -0.414 nan 3.960 nan 0.000 0.215 253 G C 0.079 175.110 174.900 0.217 0.000 1.411 253 G CA 0.584 45.743 45.100 0.099 0.000 0.896 253 G HN -0.356 7.891 8.290 -0.071 0.000 0.581 254 M N 4.107 123.886 119.600 0.297 0.000 2.539 254 M HA -0.224 nan 4.480 nan 0.000 0.261 254 M C -0.470 175.766 176.300 -0.108 0.000 1.069 254 M CA 1.145 56.553 55.300 0.179 0.000 1.081 254 M CB 0.515 33.284 32.600 0.282 0.000 1.412 254 M HN -0.456 7.891 8.290 0.209 0.068 0.482 255 A N -1.131 121.677 122.820 -0.019 0.000 2.354 255 A HA 0.059 nan 4.320 nan 0.000 0.281 255 A C -0.921 176.521 177.584 -0.236 0.000 1.174 255 A CA -0.827 51.187 52.037 -0.038 0.000 0.828 255 A CB 0.360 19.326 19.000 -0.058 0.000 1.099 255 A HN -0.694 7.393 8.150 0.032 0.083 0.516 256 R N 3.725 123.928 120.500 -0.495 0.000 2.446 256 R HA -0.323 nan 4.340 nan 0.000 0.314 256 R C -0.906 174.901 176.300 -0.822 0.000 1.003 256 R CA 0.627 56.185 56.100 -0.903 0.000 1.018 256 R CB 0.289 29.661 30.300 -1.546 0.000 0.945 256 R HN 0.407 8.390 8.270 -0.480 0.000 0.419 257 H N 4.721 123.559 119.070 -0.387 0.000 2.786 257 H HA 0.128 nan 4.556 nan 0.000 0.284 257 H C -0.380 175.020 175.328 0.120 0.000 1.104 257 H CA -1.536 54.466 56.048 -0.077 0.000 1.339 257 H CB 1.815 31.464 29.762 -0.187 0.000 1.427 257 H HN 0.091 8.269 8.280 -0.171 0.000 0.497 258 G N 5.483 114.626 108.800 0.571 0.000 2.916 258 G HA2 -0.111 nan 3.960 nan 0.000 0.280 258 G HA3 -0.111 nan 3.960 nan 0.000 0.280 258 G C -1.218 173.803 174.900 0.201 0.000 0.758 258 G CA -0.242 45.096 45.100 0.396 0.000 1.993 258 G HN 0.294 9.046 8.290 0.770 0.000 0.564 259 G N 2.421 111.341 108.800 0.199 0.000 2.392 259 G HA2 -0.491 nan 3.960 nan 0.000 0.256 259 G HA3 -0.491 nan 3.960 nan 0.000 0.256 259 G C -1.176 173.807 174.900 0.138 0.000 0.920 259 G CA 0.479 45.640 45.100 0.102 0.000 1.316 259 G HN -0.059 8.303 8.290 0.215 0.057 0.416 260 G N 0.612 109.549 108.800 0.228 0.000 2.659 260 G HA2 0.070 nan 3.960 nan 0.000 0.291 260 G HA3 0.070 nan 3.960 nan 0.000 0.291 260 G C -2.224 172.816 174.900 0.233 0.000 1.379 260 G CA -0.147 45.076 45.100 0.205 0.000 1.254 260 G HN -0.752 7.640 8.290 0.169 0.000 0.590 261 A N 4.923 127.815 122.820 0.120 0.000 2.396 261 A HA 0.231 nan 4.320 nan 0.000 0.279 261 A C 0.194 177.877 177.584 0.165 0.000 1.165 261 A CA 0.029 52.118 52.037 0.086 0.000 0.824 261 A CB 0.375 19.387 19.000 0.020 0.000 1.100 261 A HN 0.303 8.497 8.150 0.073 0.000 0.516 262 F N 5.038 124.876 119.950 -0.187 0.000 2.148 262 F HA -0.010 nan 4.527 nan 0.000 0.285 262 F C 0.227 175.938 175.800 -0.148 0.000 1.092 262 F CA 1.416 59.241 58.000 -0.292 0.000 1.218 262 F CB 0.692 39.388 39.000 -0.507 0.000 1.059 262 F HN 0.241 8.651 8.300 0.184 0.000 0.490 263 S N -2.833 112.925 115.700 0.097 0.000 2.565 263 S HA 0.090 nan 4.470 nan 0.000 0.274 263 S C 0.166 174.772 174.600 0.010 0.000 1.309 263 S CA 1.389 59.645 58.200 0.093 0.000 1.043 263 S CB 0.733 64.007 63.200 0.123 0.000 0.939 263 S HN -0.301 8.074 8.310 0.109 0.000 0.504 264 G N 2.884 111.662 108.800 -0.036 0.000 2.157 264 G HA2 -0.378 nan 3.960 nan 0.000 0.239 264 G HA3 -0.378 nan 3.960 nan 0.000 0.239 264 G C -1.082 173.761 174.900 -0.095 0.000 0.982 264 G CA 0.119 45.186 45.100 -0.055 0.000 0.650 264 G HN 0.355 8.686 8.290 -0.067 -0.082 0.527 265 K N 1.117 121.431 120.400 -0.145 0.000 2.130 265 K HA 0.306 nan 4.320 nan 0.000 0.268 265 K C -0.908 175.558 176.600 -0.224 0.000 0.983 265 K CA -0.994 55.202 56.287 -0.151 0.000 0.893 265 K CB 1.179 33.586 32.500 -0.156 0.000 1.066 265 K HN -0.819 7.286 8.250 -0.164 0.047 0.450 266 D N 2.430 122.731 120.400 -0.165 0.000 2.369 266 D HA 0.033 nan 4.640 nan 0.000 0.241 266 D C -0.254 175.950 176.300 -0.159 0.000 1.271 266 D CA -1.154 52.743 54.000 -0.171 0.000 0.942 266 D CB -0.136 40.617 40.800 -0.078 0.000 1.129 266 D HN 0.162 8.463 8.370 -0.113 0.000 0.476 267 P HA 0.088 nan 4.420 nan 0.000 0.255 267 P C -1.082 176.110 177.300 -0.181 0.000 1.427 267 P CA 0.583 63.614 63.100 -0.115 0.000 0.863 267 P CB -0.408 31.266 31.700 -0.044 0.000 1.444 268 S N -1.001 114.610 115.700 -0.149 0.000 2.511 268 S HA -0.053 nan 4.470 nan 0.000 0.214 268 S C -0.271 174.269 174.600 -0.100 0.000 0.997 268 S CA 0.012 58.097 58.200 -0.192 0.000 0.908 268 S CB 1.070 64.289 63.200 0.031 0.000 0.803 268 S HN -0.413 8.044 8.310 -0.088 -0.200 0.504 269 K N 2.785 123.129 120.400 -0.093 0.000 2.349 269 K HA 0.071 nan 4.320 nan 0.000 0.289 269 K C 0.492 177.019 176.600 -0.122 0.000 1.064 269 K CA -1.158 55.079 56.287 -0.084 0.000 0.947 269 K CB -0.607 31.838 32.500 -0.091 0.000 1.007 269 K HN -0.819 7.315 8.250 -0.109 0.050 0.478 270 V N 2.290 122.149 119.914 -0.090 0.000 2.453 270 V HA -0.274 nan 4.120 nan 0.000 0.247 270 V C 0.694 176.669 176.094 -0.198 0.000 1.048 270 V CA 3.337 65.570 62.300 -0.112 0.000 1.049 270 V CB -0.093 31.718 31.823 -0.019 0.000 0.672 270 V HN 0.317 8.476 8.190 -0.051 0.000 0.457 271 D N -0.577 119.713 120.400 -0.183 0.000 2.203 271 D HA -0.346 nan 4.640 nan 0.000 0.199 271 D C 0.850 176.965 176.300 -0.309 0.000 0.997 271 D CA 3.551 57.438 54.000 -0.189 0.000 0.863 271 D CB -0.391 40.343 40.800 -0.109 0.000 0.928 271 D HN 0.216 8.503 8.370 -0.138 0.000 0.458 272 R N -1.793 118.449 120.500 -0.430 0.000 2.015 272 R HA 0.010 nan 4.340 nan 0.000 0.212 272 R C 2.191 178.078 176.300 -0.688 0.000 1.304 272 R CA 2.154 57.769 56.100 -0.809 0.000 1.040 272 R CB 0.906 30.735 30.300 -0.785 0.000 0.915 272 R HN -0.640 7.424 8.270 -0.320 0.014 0.465 273 S N 0.797 116.299 115.700 -0.329 0.000 2.374 273 S HA -0.370 nan 4.470 nan 0.000 0.227 273 S C 2.027 176.593 174.600 -0.056 0.000 1.037 273 S CA 3.255 61.410 58.200 -0.075 0.000 1.024 273 S CB -1.047 62.136 63.200 -0.028 0.000 0.861 273 S HN -0.444 7.700 8.310 -0.276 0.000 0.456 274 A N 0.588 123.339 122.820 -0.116 0.000 1.940 274 A HA -0.218 nan 4.320 nan 0.000 0.219 274 A C 1.694 179.224 177.584 -0.091 0.000 1.176 274 A CA 2.659 54.660 52.037 -0.059 0.000 0.631 274 A CB -0.944 17.991 19.000 -0.109 0.000 0.814 274 A HN -0.204 7.835 8.150 -0.162 0.014 0.446 275 A N -3.067 119.628 122.820 -0.209 0.000 2.119 275 A HA -0.101 nan 4.320 nan 0.000 0.217 275 A C 1.801 179.378 177.584 -0.012 0.000 1.153 275 A CA 2.277 54.228 52.037 -0.142 0.000 0.692 275 A CB -0.610 18.278 19.000 -0.187 0.000 0.799 275 A HN -0.087 7.750 8.150 -0.323 0.119 0.458 276 Y N -1.006 119.225 120.300 -0.115 0.000 2.263 276 Y HA -0.366 nan 4.550 nan 0.000 0.292 276 Y C 1.871 177.791 175.900 0.034 0.000 1.130 276 Y CA 2.628 60.667 58.100 -0.101 0.000 1.179 276 Y CB -0.722 37.517 38.460 -0.370 0.000 0.998 276 Y HN -0.393 7.659 8.280 -0.129 0.151 0.532 277 A N -0.786 122.140 122.820 0.177 0.000 1.908 277 A HA -0.461 nan 4.320 nan 0.000 0.218 277 A C 1.570 179.216 177.584 0.103 0.000 1.181 277 A CA 3.125 55.233 52.037 0.118 0.000 0.627 277 A CB -1.315 17.743 19.000 0.098 0.000 0.818 277 A HN -0.428 7.814 8.150 0.154 0.000 0.445 278 A N -2.990 119.880 122.820 0.083 0.000 2.032 278 A HA -0.303 nan 4.320 nan 0.000 0.221 278 A C 1.799 179.436 177.584 0.088 0.000 1.165 278 A CA 2.916 54.998 52.037 0.075 0.000 0.645 278 A CB -0.643 18.403 19.000 0.077 0.000 0.807 278 A HN -0.285 7.835 8.150 0.069 0.071 0.453 279 R N -1.114 119.445 120.500 0.098 0.000 2.062 279 R HA -0.213 nan 4.340 nan 0.000 0.226 279 R C 1.480 177.867 176.300 0.144 0.000 1.125 279 R CA 1.925 58.048 56.100 0.039 0.000 0.966 279 R CB -0.777 29.416 30.300 -0.178 0.000 0.861 279 R HN -0.675 7.566 8.270 0.139 0.112 0.433 280 Y N -0.236 120.100 120.300 0.059 0.000 2.165 280 Y HA -0.418 nan 4.550 nan 0.000 0.286 280 Y C 2.251 178.063 175.900 -0.147 0.000 1.155 280 Y CA 3.744 61.859 58.100 0.026 0.000 1.164 280 Y CB 0.134 38.635 38.460 0.068 0.000 0.978 280 Y HN -0.075 8.183 8.280 0.278 0.189 0.513 281 V N -4.742 115.092 119.914 -0.133 0.000 2.270 281 V HA -0.418 nan 4.120 nan 0.000 0.245 281 V C 1.341 177.341 176.094 -0.157 0.000 1.043 281 V CA 3.308 65.319 62.300 -0.482 0.000 1.014 281 V CB -1.199 30.199 31.823 -0.709 0.000 0.645 281 V HN 0.119 8.290 8.190 -0.030 0.000 0.447 282 A N 0.238 123.030 122.820 -0.048 0.000 1.892 282 A HA -0.430 nan 4.320 nan 0.000 0.218 282 A C 1.955 179.524 177.584 -0.025 0.000 1.188 282 A CA 3.436 55.463 52.037 -0.015 0.000 0.631 282 A CB -0.868 18.147 19.000 0.024 0.000 0.822 282 A HN -0.542 7.530 8.150 -0.018 0.067 0.447 283 K N -1.984 118.413 120.400 -0.004 0.000 2.025 283 K HA -0.352 nan 4.320 nan 0.000 0.207 283 K C 2.000 178.601 176.600 0.001 0.000 1.049 283 K CA 3.441 59.732 56.287 0.006 0.000 0.933 283 K CB -0.189 32.343 32.500 0.055 0.000 0.714 283 K HN -0.300 7.960 8.250 0.016 0.000 0.438 284 N N -0.492 118.202 118.700 -0.010 0.000 2.104 284 N HA -0.323 nan 4.740 nan 0.000 0.190 284 N C 2.505 178.033 175.510 0.029 0.000 1.024 284 N CA 3.199 56.243 53.050 -0.011 0.000 0.853 284 N CB 0.037 38.480 38.487 -0.073 0.000 1.008 284 N HN -0.770 7.601 8.380 -0.016 0.000 0.424 285 I N -1.035 119.552 120.570 0.027 0.000 2.113 285 I HA -0.355 nan 4.170 nan 0.000 0.238 285 I C 1.742 177.850 176.117 -0.015 0.000 1.070 285 I CA 3.784 65.097 61.300 0.022 0.000 1.332 285 I CB 0.194 38.202 38.000 0.014 0.000 1.044 285 I HN 0.117 8.259 8.210 0.003 0.070 0.402 286 V N 0.522 120.414 119.914 -0.037 0.000 2.255 286 V HA -0.465 nan 4.120 nan 0.000 0.247 286 V C 2.041 178.111 176.094 -0.039 0.000 1.051 286 V CA 4.155 66.420 62.300 -0.058 0.000 1.018 286 V CB -1.124 30.644 31.823 -0.091 0.000 0.641 286 V HN -0.150 7.941 8.190 -0.034 0.078 0.445 287 A N -2.282 120.526 122.820 -0.021 0.000 2.168 287 A HA -0.085 nan 4.320 nan 0.000 0.215 287 A C 0.480 178.058 177.584 -0.010 0.000 1.152 287 A CA 2.275 54.305 52.037 -0.012 0.000 0.716 287 A CB -0.527 18.475 19.000 0.002 0.000 0.794 287 A HN -0.112 8.030 8.150 -0.013 0.000 0.465 288 A N -4.023 118.791 122.820 -0.010 0.000 2.278 288 A HA 0.137 nan 4.320 nan 0.000 0.212 288 A C 0.200 177.774 177.584 -0.018 0.000 1.213 288 A CA -0.103 51.930 52.037 -0.007 0.000 0.840 288 A CB 0.314 19.316 19.000 0.004 0.000 0.866 288 A HN -0.623 7.452 8.150 -0.011 0.069 0.489 289 G N -0.700 108.084 108.800 -0.027 0.000 2.659 289 G HA2 -0.191 nan 3.960 nan 0.000 0.202 289 G HA3 -0.191 nan 3.960 nan 0.000 0.202 289 G C 0.463 175.336 174.900 -0.046 0.000 1.186 289 G CA 0.258 45.337 45.100 -0.034 0.000 0.783 289 G HN -0.270 7.942 8.290 -0.030 0.061 0.521 290 L N 2.954 124.149 121.223 -0.048 0.000 2.651 290 L HA -0.159 nan 4.340 nan 0.000 0.236 290 L C -2.050 174.776 176.870 -0.074 0.000 1.173 290 L CA 1.231 56.036 54.840 -0.058 0.000 0.843 290 L CB 0.081 42.106 42.059 -0.057 0.000 0.964 290 L HN 0.110 8.256 8.230 -0.041 0.059 0.454 291 A N -6.383 116.386 122.820 -0.085 0.000 2.569 291 A HA 0.021 nan 4.320 nan 0.000 0.292 291 A C -1.435 176.077 177.584 -0.121 0.000 1.032 291 A CA -0.424 51.547 52.037 -0.111 0.000 0.669 291 A CB 1.409 20.319 19.000 -0.149 0.000 1.290 291 A HN -0.963 7.091 8.150 -0.077 0.050 0.422 292 D N -1.020 119.301 120.400 -0.131 0.000 2.178 292 D HA -0.177 nan 4.640 nan 0.000 0.202 292 D C -0.494 175.700 176.300 -0.178 0.000 0.974 292 D CA 2.676 56.599 54.000 -0.130 0.000 0.841 292 D CB 1.047 41.781 40.800 -0.109 0.000 0.953 292 D HN -0.099 8.194 8.370 -0.128 0.000 0.478 293 R N -4.373 115.978 120.500 -0.248 0.000 2.533 293 R HA 0.297 nan 4.340 nan 0.000 0.288 293 R C -1.993 174.068 176.300 -0.399 0.000 1.039 293 R CA -1.442 54.451 56.100 -0.346 0.000 0.909 293 R CB 3.158 33.245 30.300 -0.355 0.000 1.195 293 R HN -0.657 7.459 8.270 -0.257 0.000 0.438 294 C N 4.320 123.407 119.300 -0.355 0.000 2.455 294 C HA 0.679 nan 4.460 nan 0.000 0.320 294 C C -1.942 172.998 174.990 -0.083 0.000 1.226 294 C CA -2.361 56.519 59.018 -0.231 0.000 1.569 294 C CB 3.043 30.707 27.740 -0.127 0.000 2.200 294 C HN 0.485 8.480 8.230 -0.391 0.000 0.491 295 E N 6.154 126.405 120.200 0.086 0.000 2.288 295 E HA 0.811 nan 4.350 nan 0.000 0.268 295 E C -2.153 174.588 176.600 0.235 0.000 0.885 295 E CA -1.942 54.656 56.400 0.330 0.000 0.767 295 E CB 4.302 34.388 29.700 0.644 0.000 1.220 295 E HN 0.103 8.452 8.360 -0.017 0.000 0.427 296 I N 2.322 123.038 120.570 0.243 0.000 2.892 296 I HA 0.543 nan 4.170 nan 0.000 0.306 296 I C -2.249 174.015 176.117 0.246 0.000 1.078 296 I CA -1.842 59.572 61.300 0.190 0.000 1.032 296 I CB 4.393 42.463 38.000 0.117 0.000 1.229 296 I HN 0.468 8.738 8.210 0.285 0.111 0.435 297 Q N 3.232 123.117 119.800 0.142 0.000 2.365 297 Q HA 0.661 nan 4.340 nan 0.000 0.269 297 Q C -2.032 173.917 176.000 -0.086 0.000 1.061 297 Q CA -1.695 54.076 55.803 -0.055 0.000 0.816 297 Q CB 2.834 31.442 28.738 -0.217 0.000 1.325 297 Q HN -0.012 8.222 8.270 0.126 0.112 0.446 298 V N 5.334 125.148 119.914 -0.167 0.000 2.962 298 V HA 0.655 nan 4.120 nan 0.000 0.313 298 V C -2.247 173.694 176.094 -0.255 0.000 1.099 298 V CA -1.492 60.738 62.300 -0.117 0.000 0.971 298 V CB 4.081 35.874 31.823 -0.050 0.000 1.028 298 V HN 0.789 8.714 8.190 -0.261 0.108 0.430 299 S N 1.571 117.161 115.700 -0.183 0.000 2.562 299 S HA 0.596 nan 4.470 nan 0.000 0.274 299 S C -2.286 172.312 174.600 -0.004 0.000 1.160 299 S CA -0.858 57.207 58.200 -0.224 0.000 0.933 299 S CB 2.047 65.165 63.200 -0.137 0.000 1.100 299 S HN -0.123 8.192 8.310 0.008 0.000 0.468 300 Y N 3.436 123.705 120.300 -0.052 0.000 2.524 300 Y HA 0.415 nan 4.550 nan 0.000 0.347 300 Y C -1.813 174.071 175.900 -0.026 0.000 1.005 300 Y CA -2.879 55.203 58.100 -0.030 0.000 1.025 300 Y CB 3.684 42.129 38.460 -0.024 0.000 1.275 300 Y HN 0.202 8.325 8.280 -0.263 0.000 0.460 301 A N 0.743 123.657 122.820 0.156 0.000 2.274 301 A HA 0.313 nan 4.320 nan 0.000 0.297 301 A C -0.821 176.820 177.584 0.095 0.000 1.191 301 A CA -1.694 50.394 52.037 0.085 0.000 0.889 301 A CB 1.196 20.230 19.000 0.057 0.000 1.294 301 A HN 0.271 8.529 8.150 0.179 0.000 0.506 302 I N -2.359 118.247 120.570 0.061 0.000 2.634 302 I HA -0.304 nan 4.170 nan 0.000 0.284 302 I C 1.013 177.159 176.117 0.048 0.000 1.124 302 I CA 1.187 62.521 61.300 0.057 0.000 1.417 302 I CB -0.228 37.795 38.000 0.038 0.000 1.396 302 I HN -0.026 8.211 8.210 0.045 0.000 0.571 303 G N 5.640 114.467 108.800 0.046 0.000 3.400 303 G HA2 -0.355 nan 3.960 nan 0.000 0.209 303 G HA3 -0.355 nan 3.960 nan 0.000 0.209 303 G C -1.058 173.845 174.900 0.006 0.000 1.411 303 G CA 0.427 45.543 45.100 0.026 0.000 0.917 303 G HN 0.185 8.396 8.290 0.060 0.115 0.570 304 V N 4.530 124.441 119.914 -0.005 0.000 2.387 304 V HA -0.022 nan 4.120 nan 0.000 0.260 304 V C -0.736 175.302 176.094 -0.092 0.000 1.054 304 V CA -0.330 61.952 62.300 -0.030 0.000 0.967 304 V CB -1.155 30.658 31.823 -0.017 0.000 1.036 304 V HN -0.614 7.513 8.190 0.010 0.068 0.481 305 A N 6.703 129.465 122.820 -0.097 0.000 2.239 305 A HA -0.075 nan 4.320 nan 0.000 0.209 305 A C -0.011 177.454 177.584 -0.198 0.000 1.171 305 A CA 1.221 53.150 52.037 -0.179 0.000 0.768 305 A CB 0.138 19.086 19.000 -0.086 0.000 0.790 305 A HN -0.208 7.957 8.150 -0.052 -0.046 0.478 306 E N -0.844 119.283 120.200 -0.123 0.000 2.003 306 E HA 0.209 nan 4.350 nan 0.000 0.279 306 E C -2.056 174.477 176.600 -0.112 0.000 1.132 306 E CA -2.698 53.645 56.400 -0.095 0.000 0.888 306 E CB -0.464 29.211 29.700 -0.041 0.000 1.056 306 E HN -0.271 7.977 8.360 -0.088 0.059 0.399 307 P HA 0.052 nan 4.420 nan 0.000 0.262 307 P C -0.117 177.228 177.300 0.076 0.000 1.199 307 P CA 0.046 63.100 63.100 -0.077 0.000 0.763 307 P CB 0.345 32.057 31.700 0.020 0.000 0.790 308 T N 3.587 118.217 114.554 0.126 0.000 2.881 308 T HA -0.048 nan 4.350 nan 0.000 0.270 308 T C 0.138 174.882 174.700 0.074 0.000 1.068 308 T CA 2.080 64.231 62.100 0.084 0.000 1.131 308 T CB 0.051 68.965 68.868 0.077 0.000 0.871 308 T HN 0.583 8.928 8.240 0.176 0.000 0.479 309 S N -0.041 115.711 115.700 0.086 0.000 2.537 309 S HA 0.215 nan 4.470 nan 0.000 0.271 309 S C -2.157 172.472 174.600 0.048 0.000 1.148 309 S CA -0.484 57.745 58.200 0.049 0.000 0.868 309 S CB 2.645 65.854 63.200 0.015 0.000 1.115 309 S HN -0.281 8.110 8.310 0.135 0.000 0.461 310 I N -4.055 116.544 120.570 0.048 0.000 2.934 310 I HA 0.316 nan 4.170 nan 0.000 0.312 310 I C -0.803 175.346 176.117 0.053 0.000 1.342 310 I CA -1.965 59.368 61.300 0.056 0.000 0.946 310 I CB 0.045 38.091 38.000 0.078 0.000 2.034 310 I HN 0.413 8.651 8.210 0.047 0.000 0.604 311 M N 5.665 125.289 119.600 0.041 0.000 3.042 311 M HA 0.109 nan 4.480 nan 0.000 0.283 311 M C -1.554 174.809 176.300 0.104 0.000 1.473 311 M CA -1.238 54.104 55.300 0.069 0.000 1.583 311 M CB -1.794 30.846 32.600 0.067 0.000 1.221 311 M HN -0.369 7.927 8.290 0.010 0.000 0.518 312 V N 7.283 127.252 119.914 0.091 0.000 2.649 312 V HA 0.230 nan 4.120 nan 0.000 0.292 312 V C -0.970 175.181 176.094 0.095 0.000 1.055 312 V CA -0.206 62.151 62.300 0.094 0.000 1.023 312 V CB -0.671 31.190 31.823 0.063 0.000 0.992 312 V HN 0.317 8.523 8.190 0.075 0.029 0.480 313 E N 4.595 124.859 120.200 0.107 0.000 2.372 313 E HA 0.329 nan 4.350 nan 0.000 0.279 313 E C -2.209 174.329 176.600 -0.104 0.000 0.946 313 E CA -0.762 55.690 56.400 0.087 0.000 0.769 313 E CB 4.525 34.383 29.700 0.263 0.000 1.230 313 E HN 0.089 8.520 8.360 0.119 0.000 0.442 314 T N -1.464 112.914 114.554 -0.294 0.000 2.907 314 T HA 0.864 nan 4.350 nan 0.000 0.292 314 T C -0.355 173.903 174.700 -0.738 0.000 1.043 314 T CA -1.581 60.071 62.100 -0.747 0.000 1.003 314 T CB 1.630 70.248 68.868 -0.416 0.000 1.084 314 T HN 0.009 8.157 8.240 -0.154 0.000 0.483 315 F N -0.109 119.826 119.950 -0.024 0.000 2.389 315 F HA 0.195 nan 4.527 nan 0.000 0.327 315 F C 0.761 176.540 175.800 -0.035 0.000 1.204 315 F CA -2.789 55.198 58.000 -0.022 0.000 1.209 315 F CB -1.276 37.715 39.000 -0.015 0.000 1.460 315 F HN -0.050 7.151 8.300 -1.832 0.000 0.537 316 G N 2.734 111.489 108.800 -0.076 0.000 2.401 316 G HA2 -0.262 nan 3.960 nan 0.000 0.283 316 G HA3 -0.262 nan 3.960 nan 0.000 0.283 316 G C -0.321 174.516 174.900 -0.105 0.000 1.117 316 G CA 0.275 45.339 45.100 -0.060 0.000 1.051 316 G HN -0.069 8.106 8.290 -0.094 0.059 0.510 317 T N -6.145 108.313 114.554 -0.160 0.000 3.009 317 T HA 0.060 nan 4.350 nan 0.000 0.267 317 T C 0.057 174.678 174.700 -0.132 0.000 0.942 317 T CA 0.140 62.143 62.100 -0.161 0.000 0.883 317 T CB 0.818 69.539 68.868 -0.245 0.000 1.192 317 T HN 0.111 8.236 8.240 -0.192 0.000 0.524 318 E N 1.329 121.457 120.200 -0.120 0.000 2.374 318 E HA 0.078 nan 4.350 nan 0.000 0.260 318 E C -0.045 176.510 176.600 -0.075 0.000 1.101 318 E CA -0.519 55.820 56.400 -0.102 0.000 0.907 318 E CB 0.522 30.167 29.700 -0.092 0.000 1.014 318 E HN -0.518 7.776 8.360 -0.110 0.000 0.427 319 K N 2.195 122.553 120.400 -0.070 0.000 2.078 319 K HA -0.085 nan 4.320 nan 0.000 0.203 319 K C -0.035 176.536 176.600 -0.049 0.000 1.043 319 K CA 1.081 57.334 56.287 -0.057 0.000 0.960 319 K CB 0.609 33.075 32.500 -0.056 0.000 0.761 319 K HN 0.100 8.305 8.250 -0.077 0.000 0.448 320 V N -3.521 116.363 119.914 -0.051 0.000 3.503 320 V HA 0.512 nan 4.120 nan 0.000 0.294 320 V C -2.027 174.042 176.094 -0.041 0.000 1.102 320 V CA -3.316 58.957 62.300 -0.044 0.000 0.979 320 V CB -0.672 31.123 31.823 -0.048 0.000 1.240 320 V HN -0.170 7.986 8.190 -0.057 0.000 0.444 321 P HA 0.202 nan 4.420 nan 0.000 0.270 321 P C 0.298 177.579 177.300 -0.032 0.000 1.223 321 P CA -0.446 62.637 63.100 -0.029 0.000 0.785 321 P CB 1.163 32.850 31.700 -0.021 0.000 0.923 322 S N 1.573 117.256 115.700 -0.029 0.000 2.387 322 S HA -0.488 nan 4.470 nan 0.000 0.230 322 S C 1.895 176.487 174.600 -0.014 0.000 1.035 322 S CA 4.010 62.194 58.200 -0.026 0.000 1.014 322 S CB -0.535 62.654 63.200 -0.017 0.000 0.836 322 S HN 0.164 8.558 8.310 -0.026 -0.099 0.466 323 E N 1.404 121.599 120.200 -0.008 0.000 2.047 323 E HA -0.344 nan 4.350 nan 0.000 0.191 323 E C 2.074 178.669 176.600 -0.008 0.000 0.987 323 E CA 3.442 59.840 56.400 -0.002 0.000 0.799 323 E CB -0.818 28.882 29.700 -0.000 0.000 0.752 323 E HN 0.094 8.420 8.360 -0.010 0.027 0.449 324 Q N -0.089 119.698 119.800 -0.020 0.000 2.224 324 Q HA -0.273 nan 4.340 nan 0.000 0.203 324 Q C 2.211 178.186 176.000 -0.042 0.000 0.970 324 Q CA 2.558 58.342 55.803 -0.032 0.000 0.865 324 Q CB -0.300 28.415 28.738 -0.040 0.000 0.922 324 Q HN -0.652 7.605 8.270 -0.022 0.000 0.445 325 L N -1.065 120.137 121.223 -0.035 0.000 1.971 325 L HA -0.453 nan 4.340 nan 0.000 0.215 325 L C 1.821 178.688 176.870 -0.005 0.000 1.072 325 L CA 4.527 59.349 54.840 -0.031 0.000 0.758 325 L CB -0.961 41.083 42.059 -0.026 0.000 0.889 325 L HN -0.492 7.695 8.230 -0.032 0.025 0.433 326 T N 1.708 116.270 114.554 0.013 0.000 2.665 326 T HA -0.404 nan 4.350 nan 0.000 0.268 326 T C 2.232 176.957 174.700 0.041 0.000 1.035 326 T CA 4.145 66.269 62.100 0.040 0.000 1.151 326 T CB -0.647 68.242 68.868 0.036 0.000 0.862 326 T HN -0.657 7.586 8.240 0.006 0.000 0.438 327 L N 1.370 122.599 121.223 0.011 0.000 2.012 327 L HA -0.294 nan 4.340 nan 0.000 0.210 327 L C 1.341 178.198 176.870 -0.020 0.000 1.073 327 L CA 3.468 58.309 54.840 0.002 0.000 0.748 327 L CB -0.948 41.102 42.059 -0.015 0.000 0.891 327 L HN -0.421 7.696 8.230 0.000 0.113 0.431 328 L N -1.416 119.755 121.223 -0.087 0.000 1.994 328 L HA -0.418 nan 4.340 nan 0.000 0.208 328 L C 2.095 178.867 176.870 -0.162 0.000 1.071 328 L CA 3.417 58.108 54.840 -0.249 0.000 0.745 328 L CB -0.026 41.821 42.059 -0.354 0.000 0.892 328 L HN -0.256 7.929 8.230 -0.075 0.000 0.431 329 V N -0.279 119.652 119.914 0.028 0.000 2.250 329 V HA -0.567 nan 4.120 nan 0.000 0.250 329 V C 2.287 178.579 176.094 0.331 0.000 1.060 329 V CA 4.300 66.791 62.300 0.319 0.000 1.030 329 V CB -0.940 31.067 31.823 0.306 0.000 0.643 329 V HN -0.189 8.010 8.190 0.015 0.000 0.445 330 R N -2.287 118.338 120.500 0.208 0.000 2.083 330 R HA -0.317 nan 4.340 nan 0.000 0.237 330 R C 2.443 178.854 176.300 0.184 0.000 1.137 330 R CA 2.800 59.014 56.100 0.189 0.000 0.951 330 R CB -0.825 29.548 30.300 0.122 0.000 0.851 330 R HN 0.047 8.404 8.270 0.146 0.000 0.434 331 E N -3.166 117.143 120.200 0.182 0.000 2.268 331 E HA -0.200 nan 4.350 nan 0.000 0.195 331 E C 1.087 177.847 176.600 0.266 0.000 0.995 331 E CA 2.093 58.629 56.400 0.227 0.000 0.836 331 E CB -0.098 29.767 29.700 0.275 0.000 0.763 331 E HN -0.423 8.025 8.360 0.147 0.000 0.491 332 F N -2.685 117.137 119.950 -0.214 0.000 2.582 332 F HA -0.022 nan 4.527 nan 0.000 0.290 332 F C -0.009 175.428 175.800 -0.606 0.000 1.115 332 F CA 1.212 58.883 58.000 -0.549 0.000 1.445 332 F CB 1.856 40.305 39.000 -0.918 0.000 1.126 332 F HN -0.431 7.856 8.300 0.282 0.182 0.574 333 F N -5.018 115.055 119.950 0.205 0.000 3.358 333 F HA 0.147 nan 4.527 nan 0.000 0.396 333 F C -1.332 174.565 175.800 0.162 0.000 1.225 333 F CA -2.478 55.629 58.000 0.178 0.000 1.280 333 F CB -0.247 38.897 39.000 0.240 0.000 2.012 333 F HN -0.653 7.851 8.300 0.339 0.000 0.685 334 D N 3.553 124.129 120.400 0.293 0.000 2.389 334 D HA 0.051 nan 4.640 nan 0.000 0.247 334 D C 0.059 176.471 176.300 0.186 0.000 1.128 334 D CA 0.178 54.303 54.000 0.208 0.000 0.884 334 D CB 1.364 42.240 40.800 0.126 0.000 1.194 334 D HN -0.078 8.430 8.370 0.230 0.000 0.441 335 L N 0.088 121.411 121.223 0.166 0.000 3.100 335 L HA 0.255 nan 4.340 nan 0.000 0.259 335 L C -1.087 175.832 176.870 0.082 0.000 1.316 335 L CA -1.652 53.290 54.840 0.171 0.000 0.992 335 L CB -1.109 41.080 42.059 0.216 0.000 1.390 335 L HN 0.189 8.515 8.230 0.160 0.000 0.550 336 R N 0.674 121.173 120.500 -0.000 0.000 2.531 336 R HA 0.329 nan 4.340 nan 0.000 0.273 336 R C -1.438 174.838 176.300 -0.040 0.000 1.070 336 R CA -1.608 54.413 56.100 -0.131 0.000 1.112 336 R CB -0.551 29.704 30.300 -0.076 0.000 1.049 336 R HN -0.780 7.519 8.270 0.046 -0.002 0.508 337 P HA -0.169 nan 4.420 nan 0.000 0.213 337 P C 0.718 177.960 177.300 -0.097 0.000 1.170 337 P CA 2.220 65.318 63.100 -0.002 0.000 0.893 337 P CB -0.029 31.673 31.700 0.004 0.000 0.784 338 Y N -2.757 117.562 120.300 0.031 0.000 2.639 338 Y HA -0.214 nan 4.550 nan 0.000 0.297 338 Y C 1.473 177.398 175.900 0.042 0.000 1.151 338 Y CA 2.013 60.133 58.100 0.034 0.000 1.335 338 Y CB -1.038 37.433 38.460 0.020 0.000 0.994 338 Y HN 0.091 8.478 8.280 0.179 0.000 0.548 339 G N -0.728 108.143 108.800 0.119 0.000 2.456 339 G HA2 -0.203 nan 3.960 nan 0.000 0.213 339 G HA3 -0.203 nan 3.960 nan 0.000 0.213 339 G C 0.810 175.766 174.900 0.093 0.000 1.215 339 G CA 1.316 46.477 45.100 0.102 0.000 0.805 339 G HN -0.374 7.789 8.290 0.094 0.184 0.537 340 L N -0.959 120.311 121.223 0.077 0.000 2.450 340 L HA -0.109 nan 4.340 nan 0.000 0.224 340 L C 1.539 178.438 176.870 0.049 0.000 1.149 340 L CA 2.076 56.961 54.840 0.075 0.000 0.816 340 L CB -1.626 40.483 42.059 0.084 0.000 0.932 340 L HN -0.408 7.864 8.230 0.069 0.000 0.449 341 I N -0.734 119.851 120.570 0.025 0.000 2.226 341 I HA -0.522 nan 4.170 nan 0.000 0.245 341 I C 2.084 178.250 176.117 0.082 0.000 1.100 341 I CA 3.666 64.989 61.300 0.037 0.000 1.374 341 I CB -0.551 37.457 38.000 0.013 0.000 1.057 341 I HN -0.608 7.477 8.210 0.002 0.126 0.413 342 Q N -0.895 118.961 119.800 0.093 0.000 2.083 342 Q HA -0.225 nan 4.340 nan 0.000 0.198 342 Q C 2.945 178.998 176.000 0.089 0.000 0.969 342 Q CA 2.598 58.458 55.803 0.095 0.000 0.838 342 Q CB -0.478 28.320 28.738 0.101 0.000 0.900 342 Q HN -0.208 7.983 8.270 0.093 0.135 0.436 343 M N -0.721 118.935 119.600 0.094 0.000 2.346 343 M HA -0.210 nan 4.480 nan 0.000 0.263 343 M C 0.088 176.458 176.300 0.117 0.000 1.064 343 M CA 3.237 58.612 55.300 0.126 0.000 1.083 343 M CB 0.412 33.110 32.600 0.164 0.000 1.399 343 M HN -0.589 7.755 8.290 0.090 0.000 0.435 344 L N -9.263 111.985 121.223 0.041 0.000 3.510 344 L HA 0.353 nan 4.340 nan 0.000 0.324 344 L C -1.016 175.892 176.870 0.063 0.000 1.307 344 L CA -0.926 53.918 54.840 0.007 0.000 1.011 344 L CB 0.642 42.572 42.059 -0.214 0.000 1.422 344 L HN -0.713 7.457 8.230 0.046 0.088 0.617 345 D N -3.086 117.369 120.400 0.092 0.000 2.697 345 D HA -0.451 nan 4.640 nan 0.000 0.235 345 D C -0.276 176.172 176.300 0.246 0.000 1.167 345 D CA 1.026 55.105 54.000 0.132 0.000 0.656 345 D CB -2.400 38.441 40.800 0.068 0.000 1.025 345 D HN -0.093 8.227 8.370 0.081 0.098 0.419 346 L N -1.805 119.528 121.223 0.183 0.000 2.027 346 L HA -0.169 nan 4.340 nan 0.000 0.206 346 L C -0.462 176.549 176.870 0.235 0.000 1.074 346 L CA 3.062 58.016 54.840 0.190 0.000 0.745 346 L CB 0.147 42.308 42.059 0.170 0.000 0.898 346 L HN -0.298 8.014 8.230 0.137 0.000 0.433 347 L N -4.600 116.760 121.223 0.228 0.000 2.399 347 L HA 0.160 nan 4.340 nan 0.000 0.257 347 L C -1.142 175.886 176.870 0.265 0.000 1.236 347 L CA -0.452 54.515 54.840 0.212 0.000 1.144 347 L CB -1.816 40.333 42.059 0.149 0.000 1.379 347 L HN -0.483 7.867 8.230 0.200 0.000 0.414 348 H N 2.260 121.394 119.070 0.107 0.000 3.046 348 H HA 0.363 nan 4.556 nan 0.000 0.363 348 H C -2.650 172.731 175.328 0.088 0.000 1.203 348 H CA -2.639 53.456 56.048 0.078 0.000 1.169 348 H CB 0.625 30.415 29.762 0.046 0.000 1.851 348 H HN 0.490 8.806 8.280 0.158 0.059 0.546 349 P HA -0.033 nan 4.420 nan 0.000 0.238 349 P C -1.106 176.112 177.300 -0.138 0.000 1.679 349 P CA 0.453 63.560 63.100 0.011 0.000 1.080 349 P CB -1.551 30.185 31.700 0.061 0.000 1.961 350 I N 3.330 123.691 120.570 -0.347 0.000 2.318 350 I HA 0.013 nan 4.170 nan 0.000 0.285 350 I C -2.476 173.083 176.117 -0.930 0.000 1.127 350 I CA -1.140 59.858 61.300 -0.502 0.000 1.243 350 I CB -1.265 36.435 38.000 -0.500 0.000 1.498 350 I HN -0.205 7.752 8.210 -0.352 0.042 0.535 351 Y N 3.951 124.248 120.300 -0.005 0.000 2.640 351 Y HA 0.130 nan 4.550 nan 0.000 0.274 351 Y C 1.290 177.210 175.900 0.034 0.000 1.164 351 Y CA 0.787 58.895 58.100 0.013 0.000 1.189 351 Y CB 2.046 40.517 38.460 0.019 0.000 1.333 351 Y HN -0.407 7.905 8.280 -0.140 -0.117 0.494 352 K N 1.142 121.600 120.400 0.097 0.000 2.127 352 K HA -0.410 nan 4.320 nan 0.000 0.208 352 K C 1.822 178.484 176.600 0.102 0.000 1.047 352 K CA 3.478 59.829 56.287 0.108 0.000 0.927 352 K CB -0.460 32.091 32.500 0.085 0.000 0.716 352 K HN -0.297 8.141 8.250 0.076 -0.143 0.450 353 E N -4.632 115.617 120.200 0.081 0.000 2.285 353 E HA -0.124 nan 4.350 nan 0.000 0.194 353 E C 1.387 178.067 176.600 0.133 0.000 0.997 353 E CA 1.879 58.355 56.400 0.127 0.000 0.845 353 E CB -0.843 28.945 29.700 0.148 0.000 0.782 353 E HN 0.079 8.437 8.360 0.044 0.029 0.491 354 T N 0.268 114.836 114.554 0.023 0.000 3.072 354 T HA -0.079 nan 4.350 nan 0.000 0.266 354 T C 0.863 175.584 174.700 0.036 0.000 1.127 354 T CA 2.305 64.309 62.100 -0.159 0.000 1.107 354 T CB -0.583 68.005 68.868 -0.467 0.000 0.910 354 T HN 0.115 8.234 8.240 -0.011 0.114 0.513 355 A N 0.662 123.559 122.820 0.129 0.000 1.840 355 A HA -0.162 nan 4.320 nan 0.000 0.214 355 A C 1.482 179.121 177.584 0.092 0.000 1.198 355 A CA 3.282 55.410 52.037 0.153 0.000 0.608 355 A CB -0.625 18.447 19.000 0.120 0.000 0.839 355 A HN -0.512 7.662 8.150 0.119 0.047 0.443 356 A N -2.396 120.462 122.820 0.064 0.000 1.855 356 A HA -0.137 nan 4.320 nan 0.000 0.213 356 A C 1.548 178.944 177.584 -0.313 0.000 1.195 356 A CA 2.405 54.407 52.037 -0.059 0.000 0.610 356 A CB -0.240 18.810 19.000 0.083 0.000 0.837 356 A HN -0.351 7.864 8.150 0.108 0.000 0.444 357 Y N -4.076 116.220 120.300 -0.007 0.000 2.539 357 Y HA 0.040 nan 4.550 nan 0.000 0.284 357 Y C -0.135 175.560 175.900 -0.342 0.000 1.134 357 Y CA 1.373 59.409 58.100 -0.107 0.000 1.251 357 Y CB 2.688 41.134 38.460 -0.022 0.000 1.260 357 Y HN -0.904 7.510 8.280 0.224 0.000 0.528 358 G N -4.031 104.792 108.800 0.038 0.000 2.728 358 G HA2 0.172 nan 3.960 nan 0.000 0.294 358 G HA3 0.172 nan 3.960 nan 0.000 0.294 358 G C -1.234 173.863 174.900 0.328 0.000 1.398 358 G CA 0.072 45.182 45.100 0.017 0.000 1.183 358 G HN -0.641 7.786 8.290 0.228 0.000 0.578 359 H N 5.185 124.311 119.070 0.093 0.000 2.495 359 H HA -0.096 nan 4.556 nan 0.000 0.287 359 H C -1.215 174.200 175.328 0.145 0.000 1.033 359 H CA 2.932 58.953 56.048 -0.044 0.000 1.307 359 H CB 0.942 30.544 29.762 -0.267 0.000 1.401 359 H HN 0.015 8.434 8.280 0.231 0.000 0.555 360 F N -7.241 113.131 119.950 0.704 0.000 2.615 360 F HA 0.197 nan 4.527 nan 0.000 0.312 360 F C -0.910 175.285 175.800 0.657 0.000 1.119 360 F CA -1.421 57.091 58.000 0.853 0.000 0.979 360 F CB 2.181 41.657 39.000 0.794 0.000 1.266 360 F HN -0.565 8.119 8.300 0.663 0.014 0.444 361 G N 0.862 110.096 108.800 0.723 0.000 3.511 361 G HA2 -0.139 nan 3.960 nan 0.000 0.218 361 G HA3 -0.139 nan 3.960 nan 0.000 0.218 361 G C -1.836 173.207 174.900 0.238 0.000 1.001 361 G CA 0.259 45.627 45.100 0.447 0.000 0.877 361 G HN 0.142 8.913 8.290 0.734 -0.041 0.450 362 R N 1.174 121.730 120.500 0.094 0.000 2.368 362 R HA 0.146 nan 4.340 nan 0.000 0.302 362 R C 0.616 176.834 176.300 -0.137 0.000 1.002 362 R CA -0.882 55.190 56.100 -0.047 0.000 0.929 362 R CB 1.068 31.289 30.300 -0.131 0.000 1.073 362 R HN -0.162 8.172 8.270 0.107 0.000 0.464 363 E N 5.055 125.237 120.200 -0.030 0.000 2.405 363 E HA -0.158 nan 4.350 nan 0.000 0.194 363 E C -0.617 175.952 176.600 -0.052 0.000 1.149 363 E CA 0.553 56.935 56.400 -0.030 0.000 0.933 363 E CB -0.959 28.739 29.700 -0.003 0.000 1.028 363 E HN 0.543 8.898 8.360 -0.008 0.000 0.487 364 H N -3.417 115.405 119.070 -0.413 0.000 2.412 364 H HA 0.230 nan 4.556 nan 0.000 0.239 364 H C -1.355 173.648 175.328 -0.542 0.000 1.388 364 H CA -2.167 53.651 56.048 -0.384 0.000 1.148 364 H CB -0.813 28.757 29.762 -0.319 0.000 1.637 364 H HN -0.135 7.829 8.280 -0.345 0.109 0.542 365 F N 1.253 120.930 119.950 -0.454 0.000 2.546 365 F HA 0.445 nan 4.527 nan 0.000 0.320 365 F C -1.288 174.079 175.800 -0.723 0.000 1.076 365 F CA -2.888 54.571 58.000 -0.902 0.000 0.928 365 F CB 2.033 40.152 39.000 -1.468 0.000 1.189 365 F HN -0.378 7.756 8.300 -0.276 0.000 0.465 366 P HA -0.224 nan 4.420 nan 0.000 0.216 366 P C -0.976 176.210 177.300 -0.190 0.000 1.150 366 P CA 2.604 65.535 63.100 -0.282 0.000 0.843 366 P CB -0.040 31.517 31.700 -0.238 0.000 0.787 367 W N -6.277 114.969 121.300 -0.089 0.000 2.800 367 W HA 0.059 nan 4.660 nan 0.000 0.249 367 W C -0.016 176.641 176.519 0.231 0.000 1.294 367 W CA -0.520 56.803 57.345 -0.037 0.000 1.402 367 W CB -1.336 28.105 29.460 -0.032 0.000 1.126 367 W HN -0.530 7.148 8.180 -0.825 0.007 0.652 368 E N -0.967 119.326 120.200 0.156 0.000 2.330 368 E HA 0.085 nan 4.350 nan 0.000 0.200 368 E C -0.531 176.178 176.600 0.183 0.000 0.922 368 E CA -0.860 55.681 56.400 0.235 0.000 0.935 368 E CB 1.697 31.537 29.700 0.232 0.000 0.917 368 E HN -0.311 7.789 8.360 -0.061 0.223 0.491 369 K N 1.276 121.762 120.400 0.144 0.000 2.250 369 K HA -0.118 nan 4.320 nan 0.000 0.277 369 K C -0.717 175.996 176.600 0.188 0.000 1.091 369 K CA 0.322 56.691 56.287 0.137 0.000 1.046 369 K CB -0.156 32.410 32.500 0.110 0.000 0.982 369 K HN -0.339 7.968 8.250 0.095 0.000 0.429 370 T N 8.027 122.648 114.554 0.112 0.000 2.853 370 T HA -0.108 nan 4.350 nan 0.000 0.298 370 T C -0.677 174.038 174.700 0.024 0.000 0.978 370 T CA 0.841 62.968 62.100 0.046 0.000 1.152 370 T CB 0.413 69.308 68.868 0.045 0.000 0.914 370 T HN -0.134 8.148 8.240 0.103 0.019 0.539 371 D N 6.127 126.512 120.400 -0.024 0.000 2.690 371 D HA 0.060 nan 4.640 nan 0.000 0.235 371 D C -0.285 176.011 176.300 -0.007 0.000 1.327 371 D CA 1.582 55.582 54.000 0.001 0.000 1.264 371 D CB 0.611 41.434 40.800 0.039 0.000 1.574 371 D HN 0.628 9.243 8.370 -0.106 -0.309 0.421 372 K N 1.085 121.463 120.400 -0.036 0.000 2.518 372 K HA 0.127 nan 4.320 nan 0.000 0.244 372 K C -1.242 175.407 176.600 0.081 0.000 1.232 372 K CA -0.985 55.318 56.287 0.025 0.000 1.189 372 K CB -1.730 30.785 32.500 0.025 0.000 1.737 372 K HN -0.196 8.032 8.250 -0.131 -0.057 0.333 373 A N 1.537 124.386 122.820 0.048 0.000 2.068 373 A HA 0.210 nan 4.320 nan 0.000 0.206 373 A C 0.780 178.389 177.584 0.041 0.000 1.822 373 A CA 1.467 53.533 52.037 0.048 0.000 0.899 373 A CB 0.848 19.860 19.000 0.020 0.000 1.251 373 A HN 0.475 8.584 8.150 0.032 0.060 0.599 374 Q N 0.375 120.192 119.800 0.029 0.000 2.297 374 Q HA -0.235 nan 4.340 nan 0.000 0.208 374 Q C 1.414 177.436 176.000 0.036 0.000 0.981 374 Q CA 2.648 58.465 55.803 0.023 0.000 0.876 374 Q CB -0.139 28.609 28.738 0.017 0.000 0.921 374 Q HN 0.220 8.504 8.270 0.025 0.000 0.446 375 L N -3.210 118.051 121.223 0.063 0.000 2.675 375 L HA -0.120 nan 4.340 nan 0.000 0.239 375 L C 0.708 177.658 176.870 0.133 0.000 1.151 375 L CA 1.273 56.183 54.840 0.116 0.000 0.905 375 L CB -1.184 40.956 42.059 0.135 0.000 1.057 375 L HN 0.004 8.317 8.230 0.060 -0.047 0.435 376 L N -2.935 118.305 121.223 0.028 0.000 2.362 376 L HA 0.192 nan 4.340 nan 0.000 0.204 376 L C 1.812 178.634 176.870 -0.080 0.000 1.060 376 L CA 1.374 56.164 54.840 -0.084 0.000 0.827 376 L CB -0.197 41.827 42.059 -0.058 0.000 1.027 376 L HN 0.386 8.452 8.230 0.033 0.184 0.474 377 R N 0.665 121.144 120.500 -0.035 0.000 2.119 377 R HA -0.422 nan 4.340 nan 0.000 0.246 377 R C 1.674 177.955 176.300 -0.032 0.000 1.146 377 R CA 2.978 59.059 56.100 -0.032 0.000 0.962 377 R CB -1.627 28.662 30.300 -0.017 0.000 0.863 377 R HN -0.464 7.796 8.270 -0.016 0.000 0.442 378 D N -0.087 120.303 120.400 -0.017 0.000 2.149 378 D HA -0.222 nan 4.640 nan 0.000 0.198 378 D C 1.342 177.626 176.300 -0.027 0.000 0.990 378 D CA 2.961 56.955 54.000 -0.009 0.000 0.839 378 D CB -0.354 40.459 40.800 0.020 0.000 0.948 378 D HN -0.440 7.928 8.370 -0.004 0.000 0.460 379 A N -2.512 120.266 122.820 -0.069 0.000 2.238 379 A HA 0.012 nan 4.320 nan 0.000 0.210 379 A C 0.089 177.615 177.584 -0.097 0.000 1.179 379 A CA 0.670 52.651 52.037 -0.093 0.000 0.827 379 A CB 0.286 19.189 19.000 -0.161 0.000 0.856 379 A HN -0.418 7.574 8.150 -0.096 0.101 0.488 380 A N -1.752 121.014 122.820 -0.090 0.000 1.861 380 A HA 0.077 nan 4.320 nan 0.000 0.212 380 A C 0.349 177.904 177.584 -0.049 0.000 1.199 380 A CA 1.274 53.267 52.037 -0.072 0.000 0.613 380 A CB 0.804 19.763 19.000 -0.069 0.000 0.846 380 A HN -0.317 7.735 8.150 -0.088 0.045 0.446 381 G N -2.845 105.930 108.800 -0.040 0.000 3.331 381 G HA2 0.100 nan 3.960 nan 0.000 0.153 381 G HA3 0.100 nan 3.960 nan 0.000 0.153 381 G C -1.587 173.300 174.900 -0.021 0.000 1.216 381 G CA 0.509 45.592 45.100 -0.028 0.000 1.426 381 G HN -0.019 8.245 8.290 -0.043 0.000 0.705 382 L N 1.679 122.892 121.223 -0.018 0.000 2.928 382 L HA 0.260 nan 4.340 nan 0.000 0.246 382 L C -1.503 175.356 176.870 -0.017 0.000 1.239 382 L CA -0.378 54.454 54.840 -0.014 0.000 1.035 382 L CB 0.074 42.127 42.059 -0.009 0.000 1.360 382 L HN 0.065 8.284 8.230 -0.018 0.000 0.529 383 K N 0.000 120.386 120.400 -0.024 0.000 2.780 383 K HA 0.000 nan 4.320 nan 0.000 0.191 383 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 383 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 383 K HN 0.000 8.236 8.250 -0.028 -0.003 0.543