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 2hdb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTIGIDKISF FVPPYYIDMT ALAEARNVDP GKFHIGIGQD QMAVNPISQD DATA SEQUENCE IVTFAANAAE AILTKEDKEA IDMVIVGTES SIDESKAAAV VLHRLMGIQP DATA SEQUENCE FARSFEIKEG CYGATAGLQL AKNHVALHPD KKVLVVAADI AKYGLNSGGE DATA SEQUENCE PTQGAGAVAM LVASEPRILA LKEDNVMLTQ DIYDFWRPTG HPYPMVDGPL DATA SEQUENCE SNETYIQSFA QVWDEHKKRT GLDFADYDAL AFHIPYTKMG KKALLAKISD DATA SEQUENCE QTEAEQERIL ARYEESIIYS RRVGNLYTGS LYLGLISLLE NATTLTAGNQ DATA SEQUENCE IGLFSYGSGA VAEFFTGELV AGYQNHLQKE THLALLDNRT ELSIAEYEAM DATA SEQUENCE FAETLDTDID QTLEDELKYS ISAINNTVRS YRN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 T N 1.340 115.899 114.554 0.008 0.000 2.899 2 T HA 0.867 5.215 4.350 -0.004 0.000 0.295 2 T C 0.249 174.957 174.700 0.013 0.000 1.033 2 T CA -0.648 61.461 62.100 0.014 0.000 1.084 2 T CB 1.193 70.072 68.868 0.019 0.000 0.979 2 T HN 0.665 nan 8.240 nan 0.000 0.532 3 I N -1.952 118.629 120.570 0.019 0.000 2.769 3 I HA 0.890 5.058 4.170 -0.004 0.000 0.298 3 I C 0.079 176.212 176.117 0.027 0.000 1.128 3 I CA -1.137 60.174 61.300 0.019 0.000 1.031 3 I CB 1.807 39.816 38.000 0.015 0.000 1.235 3 I HN 1.071 nan 8.210 nan 0.000 0.423 4 G N 4.333 113.149 108.800 0.026 0.000 2.367 4 G HA2 0.247 4.205 3.960 -0.004 0.000 0.272 4 G HA3 0.247 4.205 3.960 -0.004 0.000 0.272 4 G C -1.444 173.474 174.900 0.030 0.000 1.271 4 G CA -1.023 44.098 45.100 0.035 0.000 0.893 4 G HN 0.686 nan 8.290 nan 0.000 0.485 5 I N 1.372 121.969 120.570 0.045 0.000 2.396 5 I HA 0.217 4.385 4.170 -0.004 0.000 0.289 5 I C 0.948 177.087 176.117 0.038 0.000 1.056 5 I CA 0.094 61.418 61.300 0.041 0.000 1.365 5 I CB 1.450 39.491 38.000 0.068 0.000 1.407 5 I HN 0.672 nan 8.210 nan 0.000 0.509 6 D N 5.461 125.874 120.400 0.022 0.000 2.262 6 D HA 0.085 4.723 4.640 -0.004 0.000 0.212 6 D C 0.163 176.477 176.300 0.023 0.000 0.964 6 D CA 1.212 55.215 54.000 0.004 0.000 0.875 6 D CB 0.558 41.350 40.800 -0.013 0.000 0.996 6 D HN 0.411 nan 8.370 nan 0.000 0.497 7 K N -0.250 120.176 120.400 0.043 0.000 2.532 7 K HA 0.551 4.869 4.320 -0.004 0.000 0.265 7 K C -1.480 175.169 176.600 0.081 0.000 0.948 7 K CA -0.832 55.498 56.287 0.072 0.000 0.842 7 K CB 3.002 35.536 32.500 0.056 0.000 1.392 7 K HN -0.031 nan 8.250 nan 0.000 0.436 8 I N 0.257 120.898 120.570 0.119 0.000 2.787 8 I HA 0.404 4.571 4.170 -0.004 0.000 0.294 8 I C -1.814 174.423 176.117 0.201 0.000 1.365 8 I CA -0.146 61.239 61.300 0.141 0.000 1.029 8 I CB 2.236 40.336 38.000 0.167 0.000 1.313 8 I HN 0.628 nan 8.210 nan 0.000 0.431 9 S N 5.393 121.220 115.700 0.210 0.000 2.547 9 S HA 0.721 5.189 4.470 -0.004 0.000 0.270 9 S C -1.414 173.344 174.600 0.263 0.000 1.150 9 S CA -0.542 57.844 58.200 0.311 0.000 0.850 9 S CB 1.348 64.669 63.200 0.201 0.000 1.118 9 S HN 0.535 nan 8.310 nan 0.000 0.461 10 F N 1.937 121.941 119.950 0.089 0.000 2.575 10 F HA 0.947 5.472 4.527 -0.002 0.000 0.330 10 F C -1.370 174.476 175.800 0.076 0.000 1.056 10 F CA -1.353 56.627 58.000 -0.033 0.000 0.964 10 F CB 1.023 39.877 39.000 -0.243 0.000 1.258 10 F HN 0.515 nan 8.300 nan 0.000 0.484 11 F N 2.984 123.041 119.950 0.178 0.000 2.581 11 F HA 0.697 5.222 4.527 -0.004 0.000 0.311 11 F C -1.573 174.235 175.800 0.014 0.000 1.113 11 F CA -0.915 57.113 58.000 0.046 0.000 0.935 11 F CB 1.846 40.868 39.000 0.038 0.000 1.232 11 F HN 0.708 nan 8.300 nan 0.000 0.445 12 V N 2.805 122.172 119.914 -0.913 0.000 3.040 12 V HA 0.802 4.919 4.120 -0.004 0.000 0.312 12 V C -2.808 172.692 176.094 -0.991 0.000 1.115 12 V CA -2.628 59.222 62.300 -0.750 0.000 0.998 12 V CB 1.628 33.247 31.823 -0.341 0.000 1.042 12 V HN 0.613 nan 8.190 nan 0.000 0.433 13 P HA 0.258 nan 4.420 nan 0.000 0.271 13 P C -2.390 174.819 177.300 -0.151 0.000 1.233 13 P CA -1.439 61.585 63.100 -0.127 0.000 0.789 13 P CB -0.194 31.615 31.700 0.182 0.000 0.951 14 P HA 0.100 nan 4.420 nan 0.000 0.253 14 P C -0.971 176.020 177.300 -0.515 0.000 1.508 14 P CA 0.476 63.371 63.100 -0.342 0.000 0.883 14 P CB -0.341 31.130 31.700 -0.381 0.000 1.519 15 Y N 0.127 120.499 120.300 0.120 0.000 2.581 15 Y HA 0.560 5.108 4.550 -0.004 0.000 0.345 15 Y C 0.124 176.158 175.900 0.224 0.000 1.036 15 Y CA -1.094 57.096 58.100 0.150 0.000 1.042 15 Y CB 1.665 40.196 38.460 0.118 0.000 1.289 15 Y HN -0.050 nan 8.280 nan 0.000 0.471 16 Y N -0.039 120.380 120.300 0.198 0.000 2.713 16 Y HA 0.818 5.365 4.550 -0.004 0.000 0.335 16 Y C -1.928 174.006 175.900 0.055 0.000 1.222 16 Y CA -2.119 56.035 58.100 0.090 0.000 1.061 16 Y CB 1.188 39.666 38.460 0.031 0.000 1.314 16 Y HN 0.552 nan 8.280 nan 0.000 0.453 17 I N -0.051 120.511 120.570 -0.013 0.000 2.647 17 I HA 0.532 4.700 4.170 -0.004 0.000 0.295 17 I C -1.108 175.022 176.117 0.022 0.000 1.078 17 I CA -0.959 60.240 61.300 -0.168 0.000 1.048 17 I CB 2.084 39.902 38.000 -0.304 0.000 1.239 17 I HN 0.679 nan 8.210 nan 0.000 0.421 18 D N 5.333 125.744 120.400 0.019 0.000 2.389 18 D HA 0.142 4.779 4.640 -0.004 0.000 0.247 18 D C 0.849 177.176 176.300 0.044 0.000 1.128 18 D CA -0.210 53.863 54.000 0.122 0.000 0.884 18 D CB 1.240 42.114 40.800 0.123 0.000 1.194 18 D HN 0.556 nan 8.370 nan 0.000 0.441 19 M N 2.520 122.142 119.600 0.036 0.000 2.394 19 M HA -0.094 4.384 4.480 -0.004 0.000 0.264 19 M C 1.847 178.183 176.300 0.059 0.000 1.073 19 M CA 0.836 56.112 55.300 -0.040 0.000 1.111 19 M CB -0.996 31.455 32.600 -0.247 0.000 1.401 19 M HN 0.388 nan 8.290 nan 0.000 0.448 20 T N 1.214 115.853 114.554 0.142 0.000 2.737 20 T HA -0.032 4.316 4.350 -0.004 0.000 0.265 20 T C 1.919 176.666 174.700 0.078 0.000 1.038 20 T CA 1.591 63.797 62.100 0.177 0.000 1.144 20 T CB -0.160 68.855 68.868 0.246 0.000 0.866 20 T HN 0.478 nan 8.240 nan 0.000 0.434 21 A N 1.139 123.996 122.820 0.062 0.000 1.908 21 A HA -0.039 4.279 4.320 -0.004 0.000 0.218 21 A C 2.228 179.822 177.584 0.016 0.000 1.181 21 A CA 1.347 53.397 52.037 0.023 0.000 0.627 21 A CB -0.803 18.197 19.000 -0.000 0.000 0.818 21 A HN 0.417 nan 8.150 nan 0.000 0.445 22 L N -0.388 120.849 121.223 0.024 0.000 2.056 22 L HA -0.024 4.314 4.340 -0.004 0.000 0.207 22 L C 2.714 179.672 176.870 0.147 0.000 1.078 22 L CA 2.099 56.969 54.840 0.051 0.000 0.749 22 L CB -0.725 41.336 42.059 0.003 0.000 0.901 22 L HN 0.341 nan 8.230 nan 0.000 0.433 23 A N -0.767 122.142 122.820 0.148 0.000 1.883 23 A HA -0.253 4.065 4.320 -0.004 0.000 0.217 23 A C 2.188 179.702 177.584 -0.117 0.000 1.186 23 A CA 1.970 53.910 52.037 -0.162 0.000 0.624 23 A CB -0.685 18.056 19.000 -0.432 0.000 0.822 23 A HN 0.598 nan 8.150 nan 0.000 0.444 24 E N -0.473 119.695 120.200 -0.054 0.000 2.110 24 E HA -0.074 4.274 4.350 -0.004 0.000 0.193 24 E C 2.193 178.778 176.600 -0.025 0.000 0.988 24 E CA 0.907 57.282 56.400 -0.042 0.000 0.804 24 E CB -0.247 29.441 29.700 -0.020 0.000 0.745 24 E HN 0.626 nan 8.360 nan 0.000 0.458 25 A N 0.872 123.690 122.820 -0.003 0.000 2.066 25 A HA -0.065 4.253 4.320 -0.004 0.000 0.218 25 A C 1.760 179.348 177.584 0.007 0.000 1.157 25 A CA 0.788 52.830 52.037 0.009 0.000 0.670 25 A CB 0.056 19.072 19.000 0.027 0.000 0.804 25 A HN -0.017 nan 8.150 nan 0.000 0.453 26 R N 0.011 120.514 120.500 0.005 0.000 2.427 26 R HA 0.110 4.448 4.340 -0.004 0.000 0.262 26 R C -0.443 175.833 176.300 -0.039 0.000 0.943 26 R CA -0.129 55.973 56.100 0.004 0.000 1.081 26 R CB -0.444 29.894 30.300 0.063 0.000 1.166 26 R HN 0.550 nan 8.270 nan 0.000 0.534 27 N N 0.723 119.389 118.700 -0.056 0.000 2.714 27 N HA -0.161 4.576 4.740 -0.004 0.000 0.253 27 N C -0.925 174.519 175.510 -0.110 0.000 1.024 27 N CA 0.762 53.770 53.050 -0.071 0.000 0.726 27 N CB -0.922 37.537 38.487 -0.048 0.000 0.908 27 N HN -0.023 nan 8.380 nan 0.000 0.542 28 V N 0.111 119.916 119.914 -0.181 0.000 2.876 28 V HA 0.230 4.348 4.120 -0.004 0.000 0.312 28 V C 0.170 176.079 176.094 -0.308 0.000 1.085 28 V CA -0.961 61.173 62.300 -0.276 0.000 0.945 28 V CB 2.466 34.013 31.823 -0.460 0.000 1.017 28 V HN 0.158 nan 8.190 nan 0.000 0.428 29 D N 4.411 124.653 120.400 -0.263 0.000 2.401 29 D HA 0.183 4.820 4.640 -0.004 0.000 0.254 29 D C -1.609 174.525 176.300 -0.277 0.000 1.192 29 D CA -1.337 52.540 54.000 -0.204 0.000 0.885 29 D CB 1.729 42.447 40.800 -0.138 0.000 1.147 29 D HN 0.181 nan 8.370 nan 0.000 0.478 30 P HA -0.112 nan 4.420 nan 0.000 0.218 30 P C 1.228 178.526 177.300 -0.003 0.000 1.146 30 P CA 1.360 64.399 63.100 -0.102 0.000 0.820 30 P CB 0.154 31.892 31.700 0.063 0.000 0.778 31 G N -0.326 108.468 108.800 -0.011 0.000 2.443 31 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.219 31 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.219 31 G C 1.392 176.291 174.900 -0.001 0.000 1.131 31 G CA 0.421 45.542 45.100 0.035 0.000 0.775 31 G HN 0.290 nan 8.290 nan 0.000 0.547 32 K N -0.472 119.862 120.400 -0.109 0.000 2.211 32 K HA 0.068 4.386 4.320 -0.004 0.000 0.203 32 K C 1.925 178.584 176.600 0.098 0.000 1.050 32 K CA 0.722 56.961 56.287 -0.080 0.000 0.945 32 K CB -0.166 32.215 32.500 -0.199 0.000 0.732 32 K HN 0.476 nan 8.250 nan 0.000 0.451 33 F N -0.542 119.332 119.950 -0.126 0.000 2.222 33 F HA -0.030 4.495 4.527 -0.004 0.000 0.285 33 F C 2.505 178.195 175.800 -0.182 0.000 1.068 33 F CA 0.002 57.879 58.000 -0.205 0.000 1.265 33 F CB -0.136 38.682 39.000 -0.303 0.000 1.087 33 F HN 0.074 nan 8.300 nan 0.000 0.511 34 H N 0.346 119.511 119.070 0.158 0.000 2.352 34 H HA -0.126 4.428 4.556 -0.004 0.000 0.299 34 H C 2.051 177.406 175.328 0.045 0.000 1.097 34 H CA 1.537 57.629 56.048 0.073 0.000 1.311 34 H CB 0.118 29.906 29.762 0.043 0.000 1.377 34 H HN 0.200 nan 8.280 nan 0.000 0.504 35 I N -1.057 119.606 120.570 0.154 0.000 3.300 35 I HA 0.061 4.229 4.170 -0.004 0.000 0.279 35 I C 2.615 178.770 176.117 0.062 0.000 1.172 35 I CA 0.807 62.159 61.300 0.087 0.000 1.431 35 I CB -1.290 36.744 38.000 0.058 0.000 1.240 35 I HN 0.128 nan 8.210 nan 0.000 0.453 36 G N 3.102 111.934 108.800 0.054 0.000 2.587 36 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.217 36 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.217 36 G C 1.555 176.476 174.900 0.035 0.000 1.240 36 G CA 1.432 46.553 45.100 0.034 0.000 0.794 36 G HN 0.499 nan 8.290 nan 0.000 0.580 37 I N -2.617 117.953 120.570 0.000 0.000 3.427 37 I HA 0.440 4.608 4.170 -0.004 0.000 0.288 37 I C 1.506 177.689 176.117 0.110 0.000 1.249 37 I CA 0.644 61.919 61.300 -0.042 0.000 1.421 37 I CB -0.004 37.753 38.000 -0.405 0.000 1.086 37 I HN 0.407 nan 8.210 nan 0.000 0.448 38 G N 2.016 110.857 108.800 0.067 0.000 2.248 38 G HA2 -0.164 3.793 3.960 -0.004 0.000 0.252 38 G HA3 -0.164 3.793 3.960 -0.004 0.000 0.252 38 G C -0.370 174.555 174.900 0.041 0.000 1.085 38 G CA -0.248 44.896 45.100 0.072 0.000 0.845 38 G HN 0.477 nan 8.290 nan 0.000 0.494 39 Q N -0.534 119.266 119.800 0.000 0.000 2.365 39 Q HA 0.517 4.855 4.340 -0.004 0.000 0.269 39 Q C 0.087 176.062 176.000 -0.042 0.000 1.061 39 Q CA -0.731 55.047 55.803 -0.041 0.000 0.816 39 Q CB 2.035 30.703 28.738 -0.117 0.000 1.325 39 Q HN 0.282 nan 8.270 nan 0.000 0.446 40 D N 0.190 120.600 120.400 0.017 0.000 2.626 40 D HA 0.067 4.705 4.640 -0.004 0.000 0.274 40 D C -0.214 176.130 176.300 0.074 0.000 1.045 40 D CA 0.618 54.687 54.000 0.115 0.000 0.925 40 D CB 1.129 42.037 40.800 0.181 0.000 1.260 40 D HN 0.390 nan 8.370 nan 0.000 0.490 41 Q N 0.226 120.041 119.800 0.025 0.000 2.347 41 Q HA 0.494 4.831 4.340 -0.004 0.000 0.271 41 Q C -0.909 175.102 176.000 0.018 0.000 1.064 41 Q CA -0.313 55.525 55.803 0.059 0.000 0.800 41 Q CB 3.404 32.114 28.738 -0.045 0.000 1.304 41 Q HN -0.007 nan 8.270 nan 0.000 0.438 42 M N 1.993 121.629 119.600 0.059 0.000 2.167 42 M HA 0.581 5.059 4.480 -0.004 0.000 0.333 42 M C -1.055 175.297 176.300 0.088 0.000 1.030 42 M CA -0.567 54.741 55.300 0.014 0.000 0.963 42 M CB 1.248 33.807 32.600 -0.068 0.000 1.589 42 M HN 0.853 nan 8.290 nan 0.000 0.431 43 A N 4.988 127.839 122.820 0.051 0.000 2.488 43 A HA 0.547 4.865 4.320 -0.004 0.000 0.249 43 A C -0.738 176.927 177.584 0.134 0.000 1.083 43 A CA -0.287 51.791 52.037 0.070 0.000 0.768 43 A CB 0.083 19.058 19.000 -0.041 0.000 1.017 43 A HN 0.691 nan 8.150 nan 0.000 0.496 44 V N 4.376 124.417 119.914 0.211 0.000 2.789 44 V HA 0.532 4.650 4.120 -0.004 0.000 0.311 44 V C -0.518 175.759 176.094 0.304 0.000 1.073 44 V CA -0.954 61.513 62.300 0.278 0.000 0.921 44 V CB 2.083 34.107 31.823 0.335 0.000 1.009 44 V HN 1.081 nan 8.190 nan 0.000 0.426 45 N N 3.089 121.958 118.700 0.280 0.000 2.284 45 N HA 0.604 5.342 4.740 -0.004 0.000 0.289 45 N C -3.324 172.289 175.510 0.172 0.000 1.179 45 N CA -1.501 51.747 53.050 0.331 0.000 0.774 45 N CB 3.248 42.053 38.487 0.529 0.000 1.548 45 N HN 0.386 nan 8.380 nan 0.000 0.473 46 P HA 0.291 nan 4.420 nan 0.000 0.281 46 P C 1.250 178.577 177.300 0.046 0.000 1.264 46 P CA -0.649 62.471 63.100 0.033 0.000 0.824 46 P CB 1.408 33.113 31.700 0.008 0.000 1.092 47 I N -1.058 119.511 120.570 -0.002 0.000 2.850 47 I HA -0.163 4.005 4.170 -0.004 0.000 0.266 47 I C 1.516 177.630 176.117 -0.004 0.000 1.257 47 I CA 1.467 62.757 61.300 -0.017 0.000 1.465 47 I CB -1.131 36.847 38.000 -0.038 0.000 1.091 47 I HN 0.163 nan 8.210 nan 0.000 0.467 48 S N -0.504 115.211 115.700 0.024 0.000 2.603 48 S HA 0.125 4.593 4.470 -0.004 0.000 0.220 48 S C 0.607 175.237 174.600 0.051 0.000 0.967 48 S CA -0.227 57.992 58.200 0.032 0.000 0.920 48 S CB -0.388 62.845 63.200 0.054 0.000 0.773 48 S HN 0.675 nan 8.310 nan 0.000 0.529 49 Q N 1.633 121.452 119.800 0.033 0.000 2.310 49 Q HA 0.474 4.811 4.340 -0.004 0.000 0.270 49 Q C -1.464 174.377 176.000 -0.264 0.000 1.025 49 Q CA -0.719 55.046 55.803 -0.063 0.000 0.772 49 Q CB 1.802 30.594 28.738 0.091 0.000 1.253 49 Q HN 0.513 nan 8.270 nan 0.000 0.450 50 D N 0.781 120.966 120.400 -0.359 0.000 2.689 50 D HA 0.240 4.878 4.640 -0.004 0.000 0.255 50 D C 1.036 177.015 176.300 -0.534 0.000 1.113 50 D CA -0.828 52.971 54.000 -0.333 0.000 1.115 50 D CB 0.305 41.061 40.800 -0.073 0.000 1.334 50 D HN 0.524 nan 8.370 nan 0.000 0.621 51 I N -1.554 118.885 120.570 -0.219 0.000 2.454 51 I HA -0.153 4.014 4.170 -0.004 0.000 0.254 51 I C 1.466 177.501 176.117 -0.137 0.000 1.156 51 I CA 0.693 61.938 61.300 -0.092 0.000 1.433 51 I CB -0.409 37.610 38.000 0.032 0.000 1.082 51 I HN 0.108 nan 8.210 nan 0.000 0.432 52 V N 1.753 121.540 119.914 -0.212 0.000 2.307 52 V HA -0.228 3.890 4.120 -0.004 0.000 0.245 52 V C 2.710 178.576 176.094 -0.380 0.000 1.045 52 V CA 2.632 64.725 62.300 -0.345 0.000 1.024 52 V CB -1.096 30.368 31.823 -0.598 0.000 0.651 52 V HN 0.513 nan 8.190 nan 0.000 0.449 53 T N 0.685 115.037 114.554 -0.338 0.000 2.665 53 T HA -0.192 4.155 4.350 -0.004 0.000 0.268 53 T C 1.674 176.317 174.700 -0.094 0.000 1.035 53 T CA 2.013 63.989 62.100 -0.207 0.000 1.151 53 T CB -0.387 68.355 68.868 -0.211 0.000 0.862 53 T HN 0.356 nan 8.240 nan 0.000 0.438 54 F N 1.477 121.426 119.950 -0.003 0.000 2.163 54 F HA 0.271 4.795 4.527 -0.005 0.000 0.297 54 F C 2.674 178.442 175.800 -0.054 0.000 1.094 54 F CA -0.139 57.906 58.000 0.075 0.000 1.290 54 F CB -1.506 37.638 39.000 0.239 0.000 1.017 54 F HN 0.147 nan 8.300 nan 0.000 0.483 55 A N 0.187 123.054 122.820 0.079 0.000 1.898 55 A HA 0.012 4.329 4.320 -0.004 0.000 0.216 55 A C 2.464 179.941 177.584 -0.179 0.000 1.181 55 A CA 1.766 53.781 52.037 -0.036 0.000 0.620 55 A CB -1.215 17.737 19.000 -0.080 0.000 0.819 55 A HN 0.275 nan 8.150 nan 0.000 0.442 56 A N 0.097 122.716 122.820 -0.336 0.000 1.898 56 A HA -0.177 4.141 4.320 -0.004 0.000 0.216 56 A C 2.002 179.306 177.584 -0.468 0.000 1.181 56 A CA 1.604 53.284 52.037 -0.596 0.000 0.620 56 A CB -0.593 17.729 19.000 -1.131 0.000 0.819 56 A HN 0.563 nan 8.150 nan 0.000 0.442 57 N N 0.179 118.654 118.700 -0.374 0.000 2.188 57 N HA -0.090 4.648 4.740 -0.004 0.000 0.184 57 N C 1.958 177.328 175.510 -0.234 0.000 1.018 57 N CA 1.354 54.167 53.050 -0.394 0.000 0.858 57 N CB -0.319 37.466 38.487 -1.169 0.000 0.989 57 N HN 0.469 nan 8.380 nan 0.000 0.426 58 A N 1.146 123.895 122.820 -0.119 0.000 1.873 58 A HA 0.063 4.381 4.320 -0.004 0.000 0.215 58 A C 2.375 179.955 177.584 -0.006 0.000 1.186 58 A CA 1.726 53.788 52.037 0.043 0.000 0.616 58 A CB -0.712 18.366 19.000 0.129 0.000 0.823 58 A HN 0.305 nan 8.150 nan 0.000 0.442 59 A N -0.393 122.388 122.820 -0.066 0.000 1.933 59 A HA -0.169 4.149 4.320 -0.004 0.000 0.218 59 A C 1.971 179.514 177.584 -0.069 0.000 1.175 59 A CA 1.796 53.788 52.037 -0.075 0.000 0.628 59 A CB -0.547 18.379 19.000 -0.124 0.000 0.814 59 A HN 0.652 nan 8.150 nan 0.000 0.444 60 E N -0.139 120.010 120.200 -0.085 0.000 2.209 60 E HA -0.119 4.229 4.350 -0.004 0.000 0.196 60 E C 1.952 178.542 176.600 -0.017 0.000 0.993 60 E CA 0.900 57.276 56.400 -0.041 0.000 0.819 60 E CB -0.226 29.481 29.700 0.012 0.000 0.745 60 E HN 0.577 nan 8.360 nan 0.000 0.477 61 A N 0.877 123.689 122.820 -0.013 0.000 2.015 61 A HA -0.095 4.222 4.320 -0.004 0.000 0.219 61 A C 2.039 179.619 177.584 -0.007 0.000 1.163 61 A CA 1.306 53.338 52.037 -0.008 0.000 0.646 61 A CB -0.518 18.482 19.000 -0.000 0.000 0.806 61 A HN 0.530 nan 8.150 nan 0.000 0.448 62 I N -4.054 116.515 120.570 -0.002 0.000 4.082 62 I HA 0.396 4.564 4.170 -0.004 0.000 0.337 62 I C -0.445 175.671 176.117 -0.003 0.000 1.352 62 I CA -0.298 61.006 61.300 0.006 0.000 1.097 62 I CB 0.195 38.207 38.000 0.021 0.000 1.048 62 I HN -0.077 nan 8.210 nan 0.000 0.393 63 L N 3.166 124.379 121.223 -0.016 0.000 2.272 63 L HA 0.466 4.804 4.340 -0.004 0.000 0.289 63 L C 0.536 177.396 176.870 -0.017 0.000 1.032 63 L CA -0.463 54.364 54.840 -0.023 0.000 0.810 63 L CB 1.594 43.626 42.059 -0.045 0.000 1.205 63 L HN 0.269 nan 8.230 nan 0.000 0.422 64 T N -1.695 112.852 114.554 -0.011 0.000 2.897 64 T HA 0.209 4.557 4.350 -0.004 0.000 0.278 64 T C 0.986 175.678 174.700 -0.013 0.000 0.981 64 T CA -0.808 61.288 62.100 -0.007 0.000 0.973 64 T CB 1.864 70.733 68.868 0.002 0.000 1.092 64 T HN 0.519 nan 8.240 nan 0.000 0.543 65 K N 0.694 121.087 120.400 -0.010 0.000 2.063 65 K HA -0.178 4.139 4.320 -0.004 0.000 0.208 65 K C 1.737 178.331 176.600 -0.010 0.000 1.048 65 K CA 1.886 58.166 56.287 -0.012 0.000 0.928 65 K CB -0.551 31.945 32.500 -0.008 0.000 0.713 65 K HN 0.809 nan 8.250 nan 0.000 0.442 66 E N 0.397 120.595 120.200 -0.003 0.000 2.106 66 E HA -0.156 4.192 4.350 -0.004 0.000 0.192 66 E C 1.765 178.365 176.600 -0.001 0.000 0.984 66 E CA 1.183 57.584 56.400 0.001 0.000 0.806 66 E CB -0.021 29.682 29.700 0.005 0.000 0.750 66 E HN 0.378 nan 8.360 nan 0.000 0.458 67 D N 1.028 121.424 120.400 -0.006 0.000 2.104 67 D HA -0.160 4.478 4.640 -0.004 0.000 0.194 67 D C 1.680 177.969 176.300 -0.018 0.000 0.994 67 D CA 1.198 55.192 54.000 -0.009 0.000 0.830 67 D CB -0.138 40.653 40.800 -0.015 0.000 0.959 67 D HN 0.094 nan 8.370 nan 0.000 0.452 68 K N 0.438 120.819 120.400 -0.031 0.000 2.281 68 K HA -0.100 4.218 4.320 -0.004 0.000 0.203 68 K C 1.851 178.431 176.600 -0.033 0.000 1.046 68 K CA 0.738 56.994 56.287 -0.052 0.000 0.938 68 K CB 0.163 32.622 32.500 -0.068 0.000 0.737 68 K HN 0.137 nan 8.250 nan 0.000 0.458 69 E N -0.223 119.971 120.200 -0.009 0.000 2.276 69 E HA 0.014 4.362 4.350 -0.004 0.000 0.193 69 E C 1.675 178.292 176.600 0.029 0.000 0.983 69 E CA 0.519 56.926 56.400 0.012 0.000 0.861 69 E CB 0.367 30.076 29.700 0.015 0.000 0.817 69 E HN 0.271 nan 8.360 nan 0.000 0.485 70 A N 0.805 123.638 122.820 0.023 0.000 2.178 70 A HA 0.132 4.450 4.320 -0.004 0.000 0.211 70 A C 1.234 178.844 177.584 0.044 0.000 1.157 70 A CA -0.135 51.923 52.037 0.035 0.000 0.780 70 A CB -0.056 18.961 19.000 0.028 0.000 0.828 70 A HN 0.043 nan 8.150 nan 0.000 0.476 71 I N 1.819 122.406 120.570 0.028 0.000 2.452 71 I HA 0.069 4.236 4.170 -0.004 0.000 0.287 71 I C 0.079 176.224 176.117 0.048 0.000 1.079 71 I CA -0.160 61.155 61.300 0.025 0.000 1.387 71 I CB 0.950 38.943 38.000 -0.012 0.000 1.404 71 I HN 0.341 nan 8.210 nan 0.000 0.522 72 D N 6.752 127.185 120.400 0.055 0.000 2.571 72 D HA 0.195 4.833 4.640 -0.004 0.000 0.239 72 D C -0.181 176.109 176.300 -0.017 0.000 1.267 72 D CA -0.199 53.838 54.000 0.061 0.000 0.823 72 D CB 0.664 41.523 40.800 0.099 0.000 1.056 72 D HN 0.440 nan 8.370 nan 0.000 0.494 73 M N 0.696 120.256 119.600 -0.067 0.000 2.307 73 M HA 0.322 4.800 4.480 -0.004 0.000 0.279 73 M C -2.461 173.750 176.300 -0.148 0.000 1.080 73 M CA -0.494 54.723 55.300 -0.138 0.000 0.964 73 M CB 2.297 34.718 32.600 -0.299 0.000 1.825 73 M HN -0.224 nan 8.290 nan 0.000 0.489 74 V N 6.274 126.084 119.914 -0.174 0.000 2.444 74 V HA 0.607 4.724 4.120 -0.004 0.000 0.294 74 V C -0.568 175.285 176.094 -0.403 0.000 1.022 74 V CA -0.430 61.748 62.300 -0.202 0.000 0.850 74 V CB 1.738 33.511 31.823 -0.083 0.000 0.992 74 V HN 0.760 nan 8.190 nan 0.000 0.426 75 I N 4.896 125.217 120.570 -0.415 0.000 2.465 75 I HA 0.563 4.731 4.170 -0.004 0.000 0.291 75 I C -0.796 175.129 176.117 -0.319 0.000 1.014 75 I CA -0.935 60.031 61.300 -0.556 0.000 1.093 75 I CB 2.314 39.975 38.000 -0.565 0.000 1.267 75 I HN 0.246 nan 8.210 nan 0.000 0.431 76 V N 4.481 124.233 119.914 -0.269 0.000 2.409 76 V HA 0.577 4.695 4.120 -0.004 0.000 0.291 76 V C 0.409 176.446 176.094 -0.096 0.000 1.020 76 V CA -0.474 61.739 62.300 -0.145 0.000 0.848 76 V CB 1.763 33.524 31.823 -0.102 0.000 0.990 76 V HN 0.903 nan 8.190 nan 0.000 0.430 77 G N 2.230 110.989 108.800 -0.068 0.000 2.335 77 G HA2 0.615 4.573 3.960 -0.004 0.000 0.314 77 G HA3 0.615 4.573 3.960 -0.004 0.000 0.314 77 G C -0.460 174.451 174.900 0.018 0.000 1.129 77 G CA -0.225 44.856 45.100 -0.032 0.000 0.912 77 G HN 0.725 nan 8.290 nan 0.000 0.443 78 T N 0.146 114.722 114.554 0.036 0.000 2.786 78 T HA 0.474 4.822 4.350 -0.004 0.000 0.316 78 T C -0.479 174.261 174.700 0.067 0.000 1.503 78 T CA -0.405 61.739 62.100 0.073 0.000 1.019 78 T CB 1.591 70.504 68.868 0.075 0.000 1.415 78 T HN 0.687 nan 8.240 nan 0.000 0.496 79 E N 0.650 120.905 120.200 0.093 0.000 2.921 79 E HA 0.384 4.732 4.350 -0.004 0.000 0.203 79 E C -0.414 176.259 176.600 0.121 0.000 0.975 79 E CA -0.543 55.896 56.400 0.066 0.000 1.225 79 E CB 0.519 30.196 29.700 -0.038 0.000 1.048 79 E HN 0.220 nan 8.360 nan 0.000 0.477 80 S N 0.959 116.743 115.700 0.140 0.000 2.751 80 S HA 0.131 4.599 4.470 -0.004 0.000 0.247 80 S C 0.148 174.801 174.600 0.087 0.000 1.103 80 S CA -0.360 57.924 58.200 0.141 0.000 1.090 80 S CB 0.576 63.890 63.200 0.190 0.000 0.928 80 S HN 0.414 nan 8.310 nan 0.000 0.502 81 S N 1.752 117.494 115.700 0.070 0.000 2.569 81 S HA 0.235 4.703 4.470 -0.004 0.000 0.274 81 S C 1.061 175.683 174.600 0.037 0.000 1.353 81 S CA -0.520 57.710 58.200 0.049 0.000 1.023 81 S CB -0.025 63.202 63.200 0.046 0.000 0.876 81 S HN 0.599 nan 8.310 nan 0.000 0.540 82 I N -2.765 117.823 120.570 0.030 0.000 4.082 82 I HA 0.483 4.651 4.170 -0.004 0.000 0.337 82 I C 0.124 176.254 176.117 0.022 0.000 1.352 82 I CA -0.277 61.037 61.300 0.023 0.000 1.097 82 I CB 0.199 38.216 38.000 0.029 0.000 1.048 82 I HN 0.490 nan 8.210 nan 0.000 0.393 83 D N 1.430 121.845 120.400 0.025 0.000 2.857 83 D HA 0.169 4.807 4.640 -0.004 0.000 0.227 83 D C 0.116 176.432 176.300 0.026 0.000 1.192 83 D CA -0.198 53.816 54.000 0.023 0.000 0.857 83 D CB 2.257 43.072 40.800 0.024 0.000 1.645 83 D HN -0.023 nan 8.370 nan 0.000 0.482 84 E N 0.743 120.957 120.200 0.024 0.000 2.385 84 E HA -0.023 4.325 4.350 -0.004 0.000 0.194 84 E C 0.917 177.533 176.600 0.026 0.000 1.013 84 E CA 0.392 56.808 56.400 0.027 0.000 0.866 84 E CB 0.710 30.426 29.700 0.025 0.000 0.832 84 E HN 0.304 nan 8.360 nan 0.000 0.500 85 S N -0.223 115.491 115.700 0.023 0.000 2.979 85 S HA 0.074 4.541 4.470 -0.004 0.000 0.243 85 S C 0.774 175.387 174.600 0.023 0.000 1.036 85 S CA -0.204 58.008 58.200 0.021 0.000 0.846 85 S CB 0.307 63.517 63.200 0.016 0.000 0.806 85 S HN -0.040 nan 8.310 nan 0.000 0.568 86 K N 2.235 122.647 120.400 0.021 0.000 2.383 86 K HA 0.459 4.777 4.320 -0.004 0.000 0.286 86 K C -0.277 176.337 176.600 0.024 0.000 1.051 86 K CA -0.090 56.209 56.287 0.020 0.000 0.974 86 K CB 0.655 33.166 32.500 0.018 0.000 0.968 86 K HN 0.394 nan 8.250 nan 0.000 0.475 87 A N 3.635 126.471 122.820 0.027 0.000 2.445 87 A HA 0.283 4.601 4.320 -0.004 0.000 0.242 87 A C 1.072 178.658 177.584 0.002 0.000 1.075 87 A CA 0.467 52.520 52.037 0.026 0.000 0.777 87 A CB 0.662 19.688 19.000 0.044 0.000 1.013 87 A HN 0.962 nan 8.150 nan 0.000 0.493 88 A N 1.964 124.778 122.820 -0.009 0.000 2.066 88 A HA 0.227 4.545 4.320 -0.004 0.000 0.218 88 A C 2.216 179.762 177.584 -0.063 0.000 1.157 88 A CA 1.810 53.827 52.037 -0.033 0.000 0.670 88 A CB -0.761 18.218 19.000 -0.035 0.000 0.804 88 A HN 1.653 nan 8.150 nan 0.000 0.453 89 A N -0.417 122.362 122.820 -0.068 0.000 2.019 89 A HA 0.003 4.321 4.320 -0.004 0.000 0.219 89 A C 2.132 179.684 177.584 -0.053 0.000 1.164 89 A CA 1.686 53.667 52.037 -0.094 0.000 0.644 89 A CB -0.694 18.213 19.000 -0.155 0.000 0.805 89 A HN 0.348 nan 8.150 nan 0.000 0.449 90 V N -0.585 119.306 119.914 -0.038 0.000 2.358 90 V HA -0.203 3.915 4.120 -0.004 0.000 0.246 90 V C 2.540 178.637 176.094 0.004 0.000 1.047 90 V CA 1.951 64.236 62.300 -0.026 0.000 1.035 90 V CB -0.562 31.244 31.823 -0.029 0.000 0.658 90 V HN 0.390 nan 8.190 nan 0.000 0.452 91 V N -0.363 119.537 119.914 -0.023 0.000 2.379 91 V HA -0.188 3.929 4.120 -0.004 0.000 0.245 91 V C 2.334 178.366 176.094 -0.102 0.000 1.044 91 V CA 1.769 64.044 62.300 -0.041 0.000 1.036 91 V CB -0.504 31.285 31.823 -0.058 0.000 0.664 91 V HN 0.506 nan 8.190 nan 0.000 0.453 92 L N 0.024 121.167 121.223 -0.133 0.000 2.046 92 L HA -0.220 4.118 4.340 -0.004 0.000 0.208 92 L C 2.549 179.341 176.870 -0.131 0.000 1.077 92 L CA 2.244 56.972 54.840 -0.186 0.000 0.747 92 L CB -1.020 40.935 42.059 -0.173 0.000 0.896 92 L HN 0.490 nan 8.230 nan 0.000 0.432 93 H N 0.151 119.136 119.070 -0.142 0.000 2.352 93 H HA -0.241 4.313 4.556 -0.003 0.000 0.299 93 H C 2.399 177.666 175.328 -0.102 0.000 1.097 93 H CA 2.274 58.252 56.048 -0.116 0.000 1.311 93 H CB 0.052 29.755 29.762 -0.098 0.000 1.377 93 H HN 0.413 nan 8.280 nan 0.000 0.504 94 R N 0.300 120.825 120.500 0.041 0.000 2.062 94 R HA -0.061 4.277 4.340 -0.004 0.000 0.231 94 R C 2.832 179.086 176.300 -0.078 0.000 1.136 94 R CA 1.280 57.380 56.100 0.001 0.000 0.948 94 R CB -0.226 30.103 30.300 0.048 0.000 0.845 94 R HN 0.314 nan 8.270 nan 0.000 0.430 95 L N 0.407 121.568 121.223 -0.103 0.000 2.187 95 L HA -0.147 4.191 4.340 -0.004 0.000 0.213 95 L C 2.177 178.960 176.870 -0.145 0.000 1.100 95 L CA 0.804 55.576 54.840 -0.115 0.000 0.765 95 L CB -0.195 41.696 42.059 -0.280 0.000 0.904 95 L HN 0.304 nan 8.230 nan 0.000 0.437 96 M N -0.695 118.783 119.600 -0.203 0.000 2.561 96 M HA 0.180 4.657 4.480 -0.004 0.000 0.238 96 M C 1.446 177.646 176.300 -0.167 0.000 1.131 96 M CA 0.627 55.815 55.300 -0.188 0.000 1.046 96 M CB -0.806 31.666 32.600 -0.213 0.000 1.532 96 M HN 0.345 nan 8.290 nan 0.000 0.497 97 G N 2.194 110.885 108.800 -0.182 0.000 2.249 97 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.273 97 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.273 97 G C 0.167 174.936 174.900 -0.219 0.000 1.036 97 G CA -0.018 44.983 45.100 -0.165 0.000 0.824 97 G HN 0.478 nan 8.290 nan 0.000 0.504 98 I N 0.303 120.639 120.570 -0.390 0.000 2.720 98 I HA 0.257 4.425 4.170 -0.004 0.000 0.287 98 I C 1.238 177.184 176.117 -0.286 0.000 1.090 98 I CA -0.716 60.365 61.300 -0.366 0.000 1.384 98 I CB 0.726 38.442 38.000 -0.474 0.000 1.420 98 I HN 0.492 nan 8.210 nan 0.000 0.575 99 Q N 7.692 127.436 119.800 -0.092 0.000 2.349 99 Q HA 0.049 4.387 4.340 -0.004 0.000 0.287 99 Q C -1.992 174.056 176.000 0.080 0.000 1.044 99 Q CA -0.817 54.981 55.803 -0.010 0.000 0.918 99 Q CB -0.267 28.497 28.738 0.044 0.000 1.242 99 Q HN 0.358 nan 8.270 nan 0.000 0.405 100 P HA -0.204 nan 4.420 nan 0.000 0.218 100 P C -0.373 176.769 177.300 -0.264 0.000 1.148 100 P CA 1.255 64.260 63.100 -0.158 0.000 0.822 100 P CB 0.048 31.485 31.700 -0.438 0.000 0.784 101 F N 0.875 120.861 119.950 0.061 0.000 2.659 101 F HA 0.398 4.924 4.527 -0.003 0.000 0.360 101 F C 1.179 176.993 175.800 0.023 0.000 1.218 101 F CA -0.614 57.400 58.000 0.023 0.000 1.317 101 F CB -0.323 38.686 39.000 0.016 0.000 1.697 101 F HN -0.003 nan 8.300 nan 0.000 0.637 102 A N 2.216 125.104 122.820 0.114 0.000 2.515 102 A HA 0.771 5.089 4.320 -0.004 0.000 0.296 102 A C -0.849 176.731 177.584 -0.007 0.000 1.094 102 A CA -1.010 51.069 52.037 0.070 0.000 0.718 102 A CB 1.600 20.672 19.000 0.119 0.000 1.307 102 A HN 0.471 nan 8.150 nan 0.000 0.408 103 R N 0.962 121.469 120.500 0.012 0.000 2.407 103 R HA 0.707 5.045 4.340 -0.004 0.000 0.303 103 R C -1.444 174.879 176.300 0.039 0.000 0.981 103 R CA -0.042 56.085 56.100 0.044 0.000 0.905 103 R CB 1.229 31.588 30.300 0.098 0.000 1.099 103 R HN 0.563 nan 8.270 nan 0.000 0.459 104 S N 4.148 119.875 115.700 0.044 0.000 2.538 104 S HA 0.722 5.190 4.470 -0.004 0.000 0.288 104 S C -1.289 173.373 174.600 0.103 0.000 1.108 104 S CA -0.640 57.533 58.200 -0.046 0.000 0.971 104 S CB 1.153 64.290 63.200 -0.105 0.000 1.041 104 S HN 0.593 nan 8.310 nan 0.000 0.483 105 F N -0.653 119.263 119.950 -0.057 0.000 2.773 105 F HA 0.660 5.186 4.527 -0.003 0.000 0.314 105 F C -1.081 174.695 175.800 -0.040 0.000 1.160 105 F CA -1.074 56.898 58.000 -0.046 0.000 0.920 105 F CB 0.951 39.925 39.000 -0.043 0.000 1.323 105 F HN 0.460 nan 8.300 nan 0.000 0.457 106 E N 1.400 121.714 120.200 0.190 0.000 2.191 106 E HA 0.663 5.011 4.350 -0.004 0.000 0.274 106 E C -1.422 175.296 176.600 0.196 0.000 0.948 106 E CA -0.888 55.567 56.400 0.091 0.000 0.802 106 E CB 1.859 31.599 29.700 0.065 0.000 1.137 106 E HN 0.640 nan 8.360 nan 0.000 0.397 107 I N 3.781 124.419 120.570 0.113 0.000 2.433 107 I HA 0.308 4.476 4.170 -0.004 0.000 0.292 107 I C -0.312 175.845 176.117 0.067 0.000 1.001 107 I CA -0.669 60.704 61.300 0.123 0.000 1.119 107 I CB 1.678 39.742 38.000 0.107 0.000 1.289 107 I HN 0.264 nan 8.210 nan 0.000 0.438 108 K N 5.953 126.394 120.400 0.069 0.000 2.376 108 K HA 0.439 4.757 4.320 -0.004 0.000 0.257 108 K C -0.973 175.660 176.600 0.055 0.000 0.939 108 K CA -0.282 56.037 56.287 0.053 0.000 0.809 108 K CB 1.457 33.989 32.500 0.053 0.000 1.121 108 K HN 0.445 nan 8.250 nan 0.000 0.425 109 E N 3.363 123.591 120.200 0.047 0.000 2.675 109 E HA 0.165 4.513 4.350 -0.004 0.000 0.388 109 E C 0.073 176.670 176.600 -0.005 0.000 1.064 109 E CA 0.667 57.094 56.400 0.044 0.000 0.749 109 E CB 0.030 29.810 29.700 0.134 0.000 1.534 109 E HN 0.959 nan 8.360 nan 0.000 0.388 110 G N 1.796 110.558 108.800 -0.063 0.000 2.652 110 G HA2 -0.423 3.535 3.960 -0.004 0.000 0.318 110 G HA3 -0.423 3.535 3.960 -0.004 0.000 0.318 110 G C 1.090 175.871 174.900 -0.199 0.000 1.295 110 G CA 0.750 45.735 45.100 -0.191 0.000 0.999 110 G HN 1.062 nan 8.290 nan 0.000 0.548 111 C N -1.933 117.207 119.300 -0.267 0.000 2.559 111 C HA 0.634 5.092 4.460 -0.004 0.000 0.300 111 C C 1.559 176.478 174.990 -0.119 0.000 1.288 111 C CA 0.499 59.405 59.018 -0.187 0.000 1.699 111 C CB -1.589 25.977 27.740 -0.291 0.000 1.819 111 C HN 0.645 nan 8.230 nan 0.000 0.600 112 Y N 1.856 122.043 120.300 -0.189 0.000 2.442 112 Y HA 0.345 4.893 4.550 -0.003 0.000 0.250 112 Y C 2.070 177.952 175.900 -0.030 0.000 1.113 112 Y CA 0.451 58.477 58.100 -0.122 0.000 1.273 112 Y CB -0.385 37.969 38.460 -0.177 0.000 1.138 112 Y HN 0.251 nan 8.280 nan 0.000 0.522 113 G N 0.945 109.692 108.800 -0.088 0.000 2.513 113 G HA2 -0.395 3.562 3.960 -0.004 0.000 0.219 113 G HA3 -0.395 3.562 3.960 -0.004 0.000 0.219 113 G C 1.816 176.608 174.900 -0.179 0.000 1.160 113 G CA 1.247 46.285 45.100 -0.104 0.000 0.767 113 G HN 0.537 nan 8.290 nan 0.000 0.571 114 A N -0.087 122.657 122.820 -0.127 0.000 1.933 114 A HA -0.005 4.312 4.320 -0.004 0.000 0.218 114 A C 2.536 179.992 177.584 -0.214 0.000 1.175 114 A CA 2.452 54.405 52.037 -0.139 0.000 0.628 114 A CB -0.885 18.083 19.000 -0.053 0.000 0.814 114 A HN 0.320 nan 8.150 nan 0.000 0.444 115 T N 0.283 114.700 114.554 -0.228 0.000 2.746 115 T HA -0.022 4.326 4.350 -0.004 0.000 0.267 115 T C 2.228 176.673 174.700 -0.426 0.000 1.039 115 T CA 1.538 63.485 62.100 -0.255 0.000 1.142 115 T CB -0.440 68.219 68.868 -0.348 0.000 0.866 115 T HN 0.603 nan 8.240 nan 0.000 0.444 116 A N 1.414 123.866 122.820 -0.614 0.000 1.902 116 A HA 0.083 4.401 4.320 -0.004 0.000 0.217 116 A C 2.627 180.123 177.584 -0.147 0.000 1.181 116 A CA 1.913 53.778 52.037 -0.287 0.000 0.623 116 A CB -1.385 17.537 19.000 -0.131 0.000 0.818 116 A HN 0.513 nan 8.150 nan 0.000 0.443 117 G N -0.172 108.534 108.800 -0.156 0.000 2.418 117 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.217 117 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.217 117 G C 1.490 176.308 174.900 -0.136 0.000 1.158 117 G CA 1.231 46.260 45.100 -0.118 0.000 0.771 117 G HN 0.515 nan 8.290 nan 0.000 0.545 118 L N 0.357 121.465 121.223 -0.191 0.000 2.012 118 L HA -0.081 4.257 4.340 -0.004 0.000 0.210 118 L C 2.783 179.559 176.870 -0.157 0.000 1.073 118 L CA 1.975 56.703 54.840 -0.186 0.000 0.748 118 L CB -0.557 41.368 42.059 -0.224 0.000 0.891 118 L HN 0.140 nan 8.230 nan 0.000 0.431 119 Q N -0.280 119.406 119.800 -0.190 0.000 2.084 119 Q HA -0.117 4.221 4.340 -0.004 0.000 0.202 119 Q C 2.330 178.291 176.000 -0.065 0.000 0.978 119 Q CA 1.941 57.646 55.803 -0.164 0.000 0.844 119 Q CB -0.570 28.062 28.738 -0.176 0.000 0.898 119 Q HN 0.568 nan 8.270 nan 0.000 0.426 120 L N -0.018 121.187 121.223 -0.030 0.000 2.156 120 L HA -0.045 4.292 4.340 -0.004 0.000 0.208 120 L C 2.434 179.339 176.870 0.057 0.000 1.095 120 L CA 0.863 55.722 54.840 0.031 0.000 0.770 120 L CB -0.700 41.400 42.059 0.068 0.000 0.914 120 L HN 0.074 nan 8.230 nan 0.000 0.439 121 A N 0.482 123.311 122.820 0.015 0.000 1.902 121 A HA -0.247 4.070 4.320 -0.004 0.000 0.217 121 A C 2.439 180.070 177.584 0.079 0.000 1.181 121 A CA 1.935 53.991 52.037 0.032 0.000 0.623 121 A CB -0.456 18.524 19.000 -0.035 0.000 0.818 121 A HN 0.328 nan 8.150 nan 0.000 0.443 122 K N -0.383 120.030 120.400 0.022 0.000 2.032 122 K HA -0.233 4.084 4.320 -0.004 0.000 0.209 122 K C 1.734 178.360 176.600 0.042 0.000 1.048 122 K CA 1.799 58.097 56.287 0.019 0.000 0.927 122 K CB -0.250 32.235 32.500 -0.025 0.000 0.712 122 K HN 0.436 nan 8.250 nan 0.000 0.441 123 N N 0.236 118.966 118.700 0.049 0.000 2.120 123 N HA -0.191 4.547 4.740 -0.004 0.000 0.188 123 N C 1.728 177.293 175.510 0.091 0.000 1.024 123 N CA 1.477 54.558 53.050 0.052 0.000 0.852 123 N CB -0.657 37.861 38.487 0.053 0.000 1.003 123 N HN 0.418 nan 8.380 nan 0.000 0.424 124 H N 0.584 119.692 119.070 0.063 0.000 2.319 124 H HA 0.015 4.569 4.556 -0.004 0.000 0.299 124 H C 1.758 177.179 175.328 0.154 0.000 1.092 124 H CA 1.687 57.821 56.048 0.142 0.000 1.302 124 H CB -0.138 29.696 29.762 0.120 0.000 1.373 124 H HN -0.064 nan 8.280 nan 0.000 0.497 125 V N 0.682 120.673 119.914 0.128 0.000 2.667 125 V HA -0.150 3.968 4.120 -0.004 0.000 0.252 125 V C 2.638 178.719 176.094 -0.022 0.000 1.065 125 V CA 1.243 63.572 62.300 0.048 0.000 1.083 125 V CB -1.023 30.851 31.823 0.085 0.000 0.692 125 V HN 0.684 nan 8.190 nan 0.000 0.468 126 A N -0.075 122.731 122.820 -0.025 0.000 1.930 126 A HA -0.089 4.229 4.320 -0.004 0.000 0.217 126 A C 2.147 179.658 177.584 -0.122 0.000 1.175 126 A CA 1.564 53.570 52.037 -0.051 0.000 0.627 126 A CB -0.351 18.629 19.000 -0.033 0.000 0.815 126 A HN 0.519 nan 8.150 nan 0.000 0.443 127 L N -1.909 119.189 121.223 -0.209 0.000 2.375 127 L HA 0.064 4.402 4.340 -0.004 0.000 0.215 127 L C 0.256 176.698 176.870 -0.714 0.000 1.108 127 L CA 0.442 55.022 54.840 -0.434 0.000 0.830 127 L CB -0.058 41.700 42.059 -0.503 0.000 0.959 127 L HN 0.473 nan 8.230 nan 0.000 0.457 128 H N -0.936 118.013 119.070 -0.203 0.000 2.380 128 H HA 0.149 4.703 4.556 -0.004 0.000 0.231 128 H C -1.758 173.494 175.328 -0.126 0.000 1.415 128 H CA -1.411 54.518 56.048 -0.198 0.000 1.433 128 H CB 0.414 29.962 29.762 -0.356 0.000 1.544 128 H HN -0.102 nan 8.280 nan 0.000 0.503 129 P HA -0.190 nan 4.420 nan 0.000 0.222 129 P C 0.282 177.593 177.300 0.017 0.000 1.142 129 P CA 1.187 64.284 63.100 -0.005 0.000 0.788 129 P CB 0.616 32.303 31.700 -0.020 0.000 0.767 130 D N -1.042 119.376 120.400 0.030 0.000 2.350 130 D HA 0.047 4.684 4.640 -0.004 0.000 0.213 130 D C 0.777 177.105 176.300 0.046 0.000 1.031 130 D CA 0.669 54.688 54.000 0.032 0.000 0.861 130 D CB 0.245 41.063 40.800 0.030 0.000 0.926 130 D HN 0.201 nan 8.370 nan 0.000 0.520 131 K N 0.980 121.420 120.400 0.066 0.000 2.123 131 K HA 0.445 4.763 4.320 -0.004 0.000 0.248 131 K C 0.335 177.001 176.600 0.110 0.000 0.969 131 K CA -0.379 55.966 56.287 0.096 0.000 0.882 131 K CB 2.186 34.771 32.500 0.142 0.000 1.080 131 K HN -0.142 nan 8.250 nan 0.000 0.441 132 K N 0.432 120.893 120.400 0.102 0.000 2.340 132 K HA 0.589 4.907 4.320 -0.004 0.000 0.244 132 K C -0.900 175.737 176.600 0.063 0.000 0.973 132 K CA -1.023 55.309 56.287 0.075 0.000 0.828 132 K CB 2.120 34.641 32.500 0.034 0.000 1.226 132 K HN 0.142 nan 8.250 nan 0.000 0.437 133 V N 2.295 122.224 119.914 0.026 0.000 2.588 133 V HA 0.283 4.400 4.120 -0.004 0.000 0.304 133 V C -1.132 174.924 176.094 -0.064 0.000 1.042 133 V CA -0.979 61.298 62.300 -0.038 0.000 0.877 133 V CB 1.696 33.488 31.823 -0.051 0.000 0.996 133 V HN 0.534 nan 8.190 nan 0.000 0.425 134 L N 6.578 127.746 121.223 -0.092 0.000 2.257 134 L HA 0.678 5.016 4.340 -0.004 0.000 0.290 134 L C -0.533 176.252 176.870 -0.142 0.000 1.044 134 L CA 0.264 55.042 54.840 -0.102 0.000 0.810 134 L CB 1.316 43.316 42.059 -0.100 0.000 1.193 134 L HN 0.462 nan 8.230 nan 0.000 0.425 135 V N 6.068 125.898 119.914 -0.140 0.000 2.409 135 V HA 0.572 4.689 4.120 -0.004 0.000 0.291 135 V C -0.520 175.481 176.094 -0.154 0.000 1.020 135 V CA -0.637 61.559 62.300 -0.174 0.000 0.848 135 V CB 1.848 33.553 31.823 -0.196 0.000 0.990 135 V HN 0.507 nan 8.190 nan 0.000 0.430 136 V N 3.801 123.631 119.914 -0.140 0.000 2.531 136 V HA 0.755 4.872 4.120 -0.004 0.000 0.301 136 V C 0.304 176.362 176.094 -0.060 0.000 1.034 136 V CA -0.679 61.567 62.300 -0.089 0.000 0.865 136 V CB 1.875 33.656 31.823 -0.069 0.000 0.995 136 V HN 0.965 nan 8.190 nan 0.000 0.424 137 A N 3.838 126.646 122.820 -0.020 0.000 2.301 137 A HA 0.910 5.228 4.320 -0.004 0.000 0.298 137 A C 0.157 177.798 177.584 0.095 0.000 1.185 137 A CA 0.018 52.081 52.037 0.043 0.000 0.830 137 A CB 0.796 19.858 19.000 0.102 0.000 1.112 137 A HN 1.581 nan 8.150 nan 0.000 0.508 138 A N 3.184 126.075 122.820 0.118 0.000 2.437 138 A HA 0.716 5.034 4.320 -0.004 0.000 0.293 138 A C -1.253 176.455 177.584 0.207 0.000 1.038 138 A CA -0.527 51.616 52.037 0.176 0.000 0.708 138 A CB 1.333 20.419 19.000 0.143 0.000 1.251 138 A HN 0.765 nan 8.150 nan 0.000 0.409 139 D N 0.663 121.218 120.400 0.258 0.000 2.622 139 D HA 0.502 5.140 4.640 -0.004 0.000 0.255 139 D C -1.396 175.049 176.300 0.241 0.000 1.246 139 D CA -0.175 53.987 54.000 0.271 0.000 0.795 139 D CB 1.920 42.927 40.800 0.346 0.000 1.369 139 D HN 0.433 nan 8.370 nan 0.000 0.425 140 I N 1.117 121.810 120.570 0.206 0.000 2.468 140 I HA 0.410 4.577 4.170 -0.004 0.000 0.284 140 I C -0.411 175.711 176.117 0.008 0.000 1.038 140 I CA -0.644 60.739 61.300 0.139 0.000 1.083 140 I CB 1.876 39.992 38.000 0.193 0.000 1.223 140 I HN 0.322 nan 8.210 nan 0.000 0.443 141 A N 7.393 130.074 122.820 -0.232 0.000 2.478 141 A HA 0.539 4.857 4.320 -0.004 0.000 0.327 141 A C -0.247 177.280 177.584 -0.095 0.000 1.431 141 A CA -0.392 51.390 52.037 -0.425 0.000 1.014 141 A CB 0.001 18.499 19.000 -0.836 0.000 1.143 141 A HN 0.600 nan 8.150 nan 0.000 0.532 142 K N 2.007 122.394 120.400 -0.023 0.000 2.376 142 K HA 0.429 4.747 4.320 -0.004 0.000 0.257 142 K C -0.877 175.790 176.600 0.112 0.000 0.939 142 K CA -0.388 56.013 56.287 0.190 0.000 0.809 142 K CB 1.645 34.237 32.500 0.153 0.000 1.121 142 K HN 0.684 nan 8.250 nan 0.000 0.425 143 Y N 0.326 120.840 120.300 0.356 0.000 2.558 143 Y HA 0.224 4.772 4.550 -0.003 0.000 0.273 143 Y C 1.014 176.764 175.900 -0.250 0.000 1.100 143 Y CA 0.267 58.444 58.100 0.129 0.000 1.276 143 Y CB 1.399 39.908 38.460 0.082 0.000 1.196 143 Y HN 0.883 nan 8.280 nan 0.000 0.527 144 G N 0.144 108.927 108.800 -0.029 0.000 2.402 144 G HA2 -0.000 3.958 3.960 -0.004 0.000 0.666 144 G HA3 -0.000 3.958 3.960 -0.004 0.000 0.666 144 G C -1.402 173.257 174.900 -0.401 0.000 1.402 144 G CA -1.203 43.660 45.100 -0.395 0.000 0.920 144 G HN 0.036 nan 8.290 nan 0.000 0.651 145 L N 1.272 122.209 121.223 -0.477 0.000 2.410 145 L HA 0.261 4.599 4.340 -0.004 0.000 0.273 145 L C 1.180 177.933 176.870 -0.195 0.000 1.152 145 L CA 0.364 54.966 54.840 -0.396 0.000 0.855 145 L CB 0.365 42.218 42.059 -0.343 0.000 1.129 145 L HN 0.891 nan 8.230 nan 0.000 0.463 146 N N -0.491 118.129 118.700 -0.133 0.000 2.782 146 N HA -0.194 4.544 4.740 -0.004 0.000 0.251 146 N C -0.124 175.341 175.510 -0.074 0.000 1.101 146 N CA 0.929 53.934 53.050 -0.075 0.000 0.764 146 N CB -0.958 37.494 38.487 -0.059 0.000 1.122 146 N HN 0.790 nan 8.380 nan 0.000 0.561 147 S N -1.720 113.922 115.700 -0.096 0.000 2.669 147 S HA 0.641 5.108 4.470 -0.004 0.000 0.270 147 S C 1.690 176.243 174.600 -0.079 0.000 1.225 147 S CA -0.307 57.845 58.200 -0.079 0.000 0.991 147 S CB 1.689 64.847 63.200 -0.069 0.000 0.987 147 S HN 0.236 nan 8.310 nan 0.000 0.552 148 G N 0.187 108.936 108.800 -0.085 0.000 2.408 148 G HA2 0.086 4.043 3.960 -0.004 0.000 0.217 148 G HA3 0.086 4.043 3.960 -0.004 0.000 0.217 148 G C 1.191 175.972 174.900 -0.197 0.000 1.150 148 G CA 0.434 45.469 45.100 -0.108 0.000 0.776 148 G HN 1.003 nan 8.290 nan 0.000 0.542 149 G N -0.083 108.536 108.800 -0.301 0.000 2.813 149 G HA2 0.051 4.009 3.960 -0.004 0.000 0.209 149 G HA3 0.051 4.009 3.960 -0.004 0.000 0.209 149 G C 1.247 175.946 174.900 -0.336 0.000 1.150 149 G CA 0.769 45.502 45.100 -0.612 0.000 0.785 149 G HN 0.520 nan 8.290 nan 0.000 0.535 150 E N 1.296 121.421 120.200 -0.125 0.000 2.086 150 E HA -0.184 4.164 4.350 -0.004 0.000 0.205 150 E C -0.009 176.502 176.600 -0.148 0.000 1.027 150 E CA 1.620 57.991 56.400 -0.049 0.000 0.830 150 E CB -0.357 29.285 29.700 -0.098 0.000 0.751 150 E HN 0.386 nan 8.360 nan 0.000 0.456 151 P HA -0.112 nan 4.420 nan 0.000 0.228 151 P C 0.855 177.912 177.300 -0.404 0.000 1.151 151 P CA 1.541 64.273 63.100 -0.612 0.000 0.770 151 P CB -0.176 30.772 31.700 -1.254 0.000 0.786 152 T N -4.872 109.546 114.554 -0.227 0.000 3.145 152 T HA 0.171 4.519 4.350 -0.004 0.000 0.255 152 T C 0.718 175.475 174.700 0.096 0.000 1.039 152 T CA -0.362 61.693 62.100 -0.074 0.000 0.928 152 T CB -0.406 68.447 68.868 -0.026 0.000 1.029 152 T HN 0.102 nan 8.240 nan 0.000 0.554 153 Q N 0.436 120.306 119.800 0.117 0.000 2.492 153 Q HA 0.588 4.926 4.340 -0.004 0.000 0.238 153 Q C 0.373 176.408 176.000 0.058 0.000 1.045 153 Q CA 0.029 55.937 55.803 0.175 0.000 0.934 153 Q CB 0.850 29.739 28.738 0.251 0.000 1.276 153 Q HN 0.626 nan 8.270 nan 0.000 0.521 154 G N -1.056 107.756 108.800 0.019 0.000 2.495 154 G HA2 0.669 4.626 3.960 -0.004 0.000 0.294 154 G HA3 0.669 4.626 3.960 -0.004 0.000 0.294 154 G C -2.059 172.814 174.900 -0.045 0.000 1.397 154 G CA -0.128 44.955 45.100 -0.029 0.000 0.790 154 G HN 0.711 nan 8.290 nan 0.000 0.486 155 A N -1.475 121.300 122.820 -0.075 0.000 2.582 155 A HA 1.109 5.427 4.320 -0.004 0.000 0.297 155 A C -0.023 177.394 177.584 -0.279 0.000 1.059 155 A CA 0.487 52.478 52.037 -0.076 0.000 0.705 155 A CB 1.266 20.293 19.000 0.045 0.000 1.279 155 A HN 2.734 nan 8.150 nan 0.000 0.404 156 G N -0.791 107.839 108.800 -0.284 0.000 2.345 156 G HA2 0.785 4.743 3.960 -0.004 0.000 0.285 156 G HA3 0.785 4.743 3.960 -0.004 0.000 0.285 156 G C -0.696 174.227 174.900 0.040 0.000 1.297 156 G CA 0.471 45.348 45.100 -0.373 0.000 0.875 156 G HN 2.550 nan 8.290 nan 0.000 0.506 157 A N -1.692 121.208 122.820 0.134 0.000 2.606 157 A HA 0.896 5.214 4.320 -0.004 0.000 0.293 157 A C -1.479 176.225 177.584 0.200 0.000 1.082 157 A CA -0.314 51.845 52.037 0.203 0.000 0.685 157 A CB 1.931 21.091 19.000 0.266 0.000 1.284 157 A HN 1.881 nan 8.150 nan 0.000 0.408 158 V N 0.726 120.735 119.914 0.157 0.000 2.524 158 V HA 0.676 4.794 4.120 -0.004 0.000 0.297 158 V C 0.202 176.340 176.094 0.072 0.000 1.035 158 V CA -0.176 62.217 62.300 0.155 0.000 0.867 158 V CB 1.259 33.185 31.823 0.173 0.000 1.004 158 V HN 1.530 nan 8.190 nan 0.000 0.426 159 A N 6.453 129.314 122.820 0.069 0.000 2.312 159 A HA 0.981 5.299 4.320 -0.004 0.000 0.326 159 A C -0.518 177.065 177.584 -0.002 0.000 1.172 159 A CA -0.506 51.534 52.037 0.005 0.000 0.821 159 A CB 1.092 20.092 19.000 0.001 0.000 1.166 159 A HN 0.814 nan 8.150 nan 0.000 0.493 160 M N 2.336 121.903 119.600 -0.054 0.000 2.393 160 M HA 0.397 4.875 4.480 -0.004 0.000 0.299 160 M C -1.097 175.173 176.300 -0.049 0.000 1.103 160 M CA -0.188 55.083 55.300 -0.048 0.000 0.910 160 M CB 2.200 34.733 32.600 -0.112 0.000 1.659 160 M HN 0.583 nan 8.290 nan 0.000 0.445 161 L N 3.858 125.069 121.223 -0.021 0.000 2.265 161 L HA 0.577 4.915 4.340 -0.004 0.000 0.289 161 L C -1.147 175.715 176.870 -0.014 0.000 1.033 161 L CA -0.746 54.082 54.840 -0.021 0.000 0.814 161 L CB 1.246 43.301 42.059 -0.007 0.000 1.203 161 L HN 0.474 nan 8.230 nan 0.000 0.423 162 V N 4.507 124.410 119.914 -0.018 0.000 2.439 162 V HA 0.821 4.939 4.120 -0.004 0.000 0.282 162 V C 0.262 176.367 176.094 0.018 0.000 1.039 162 V CA -0.316 61.982 62.300 -0.003 0.000 0.913 162 V CB 1.210 33.026 31.823 -0.012 0.000 0.983 162 V HN 0.917 nan 8.190 nan 0.000 0.460 163 A N 3.344 126.177 122.820 0.021 0.000 2.599 163 A HA 0.832 5.150 4.320 -0.004 0.000 0.290 163 A C -0.284 177.312 177.584 0.020 0.000 1.101 163 A CA -0.187 51.865 52.037 0.026 0.000 0.674 163 A CB 1.524 20.533 19.000 0.015 0.000 1.277 163 A HN 1.036 nan 8.150 nan 0.000 0.419 164 S N -0.127 115.584 115.700 0.018 0.000 2.617 164 S HA 0.514 4.981 4.470 -0.004 0.000 0.269 164 S C 0.073 174.676 174.600 0.005 0.000 1.292 164 S CA 0.667 58.873 58.200 0.011 0.000 1.010 164 S CB 0.482 63.685 63.200 0.006 0.000 0.944 164 S HN 1.015 nan 8.310 nan 0.000 0.536 165 E N 0.219 120.422 120.200 0.005 0.000 2.320 165 E HA -0.116 4.232 4.350 -0.004 0.000 0.234 165 E C -2.199 174.398 176.600 -0.006 0.000 1.183 165 E CA 0.393 56.794 56.400 0.002 0.000 0.713 165 E CB -1.682 28.018 29.700 -0.001 0.000 1.226 165 E HN 0.700 nan 8.360 nan 0.000 0.382 166 P HA -0.086 nan 4.420 nan 0.000 0.266 166 P C 0.076 177.366 177.300 -0.015 0.000 1.195 166 P CA 0.415 63.512 63.100 -0.005 0.000 0.768 166 P CB 0.617 32.326 31.700 0.015 0.000 0.838 167 R N 1.876 122.342 120.500 -0.056 0.000 2.297 167 R HA 0.201 4.538 4.340 -0.004 0.000 0.197 167 R C 1.541 177.863 176.300 0.037 0.000 0.943 167 R CA 0.557 56.599 56.100 -0.098 0.000 1.038 167 R CB -0.052 30.003 30.300 -0.408 0.000 0.957 167 R HN 0.532 nan 8.270 nan 0.000 0.484 168 I N -1.167 119.444 120.570 0.069 0.000 3.650 168 I HA 0.103 4.271 4.170 -0.004 0.000 0.261 168 I C -0.338 175.809 176.117 0.050 0.000 1.154 168 I CA -0.077 61.302 61.300 0.131 0.000 1.418 168 I CB 0.563 38.654 38.000 0.151 0.000 1.539 168 I HN -0.071 nan 8.210 nan 0.000 0.449 169 L N 1.445 122.695 121.223 0.045 0.000 2.404 169 L HA 0.666 5.004 4.340 -0.004 0.000 0.272 169 L C -0.418 176.481 176.870 0.048 0.000 0.980 169 L CA -0.436 54.423 54.840 0.032 0.000 0.836 169 L CB 1.453 43.544 42.059 0.053 0.000 1.238 169 L HN 0.093 nan 8.230 nan 0.000 0.408 170 A N 6.265 129.109 122.820 0.041 0.000 2.269 170 A HA 0.608 4.926 4.320 -0.004 0.000 0.302 170 A C -0.507 177.118 177.584 0.067 0.000 1.266 170 A CA -0.424 51.641 52.037 0.047 0.000 0.894 170 A CB -0.101 18.921 19.000 0.037 0.000 1.147 170 A HN 0.719 nan 8.150 nan 0.000 0.537 171 L N 3.082 124.352 121.223 0.078 0.000 2.371 171 L HA 0.294 4.632 4.340 -0.004 0.000 0.272 171 L C 0.300 177.227 176.870 0.095 0.000 1.124 171 L CA -0.639 54.268 54.840 0.112 0.000 0.816 171 L CB 0.685 42.803 42.059 0.099 0.000 1.129 171 L HN 0.557 nan 8.230 nan 0.000 0.448 172 K N 2.083 122.560 120.400 0.128 0.000 2.087 172 K HA 0.246 4.564 4.320 -0.004 0.000 0.255 172 K C -0.186 176.480 176.600 0.110 0.000 0.988 172 K CA -0.626 55.728 56.287 0.112 0.000 0.915 172 K CB 1.001 33.583 32.500 0.136 0.000 1.043 172 K HN 0.337 nan 8.250 nan 0.000 0.457 173 E N 2.581 122.831 120.200 0.082 0.000 2.122 173 E HA 0.015 4.363 4.350 -0.004 0.000 0.288 173 E C -0.256 176.400 176.600 0.094 0.000 1.260 173 E CA 0.085 56.527 56.400 0.070 0.000 1.344 173 E CB -0.158 29.566 29.700 0.040 0.000 1.337 173 E HN 0.481 nan 8.360 nan 0.000 0.484 174 D N -0.368 120.125 120.400 0.156 0.000 2.594 174 D HA -0.016 4.622 4.640 -0.004 0.000 0.256 174 D C -0.312 176.166 176.300 0.297 0.000 1.393 174 D CA -0.551 53.573 54.000 0.206 0.000 0.797 174 D CB -0.558 40.420 40.800 0.297 0.000 1.110 174 D HN -0.092 nan 8.370 nan 0.000 0.495 175 N N 0.145 118.984 118.700 0.231 0.000 2.357 175 N HA 0.186 4.924 4.740 -0.004 0.000 0.257 175 N C -0.648 175.008 175.510 0.244 0.000 1.250 175 N CA 0.263 53.462 53.050 0.249 0.000 0.862 175 N CB 1.242 39.806 38.487 0.129 0.000 1.066 175 N HN -0.009 nan 8.380 nan 0.000 0.468 176 V N 3.355 123.454 119.914 0.309 0.000 2.407 176 V HA 0.392 4.510 4.120 -0.004 0.000 0.291 176 V C -0.264 175.963 176.094 0.222 0.000 1.018 176 V CA -0.563 61.880 62.300 0.239 0.000 0.842 176 V CB 0.889 32.867 31.823 0.258 0.000 0.996 176 V HN 0.601 nan 8.190 nan 0.000 0.426 177 M N 5.626 125.311 119.600 0.140 0.000 2.644 177 M HA 0.721 5.199 4.480 -0.004 0.000 0.316 177 M C -0.861 175.468 176.300 0.049 0.000 1.200 177 M CA -0.421 54.936 55.300 0.096 0.000 0.944 177 M CB 2.322 34.958 32.600 0.061 0.000 1.691 177 M HN 0.401 nan 8.290 nan 0.000 0.471 178 L N 0.288 121.510 121.223 -0.001 0.000 2.513 178 L HA 0.676 5.014 4.340 -0.004 0.000 0.261 178 L C -1.622 175.199 176.870 -0.083 0.000 0.945 178 L CA -0.146 54.687 54.840 -0.012 0.000 0.848 178 L CB 2.743 44.829 42.059 0.044 0.000 1.334 178 L HN 0.758 nan 8.230 nan 0.000 0.407 179 T N 3.113 117.626 114.554 -0.068 0.000 2.881 179 T HA 0.574 4.921 4.350 -0.004 0.000 0.290 179 T C -1.233 173.432 174.700 -0.059 0.000 1.000 179 T CA -0.511 61.531 62.100 -0.097 0.000 0.978 179 T CB 1.959 70.771 68.868 -0.094 0.000 0.997 179 T HN 0.529 nan 8.240 nan 0.000 0.443 180 Q N 1.404 121.164 119.800 -0.066 0.000 2.289 180 Q HA 0.314 4.651 4.340 -0.004 0.000 0.270 180 Q C -1.504 174.455 176.000 -0.069 0.000 1.038 180 Q CA -1.002 54.778 55.803 -0.039 0.000 0.812 180 Q CB 2.381 31.120 28.738 0.001 0.000 1.300 180 Q HN 0.468 nan 8.270 nan 0.000 0.427 181 D N 3.313 123.673 120.400 -0.066 0.000 2.435 181 D HA 0.282 4.920 4.640 -0.004 0.000 0.230 181 D C -1.040 175.196 176.300 -0.107 0.000 1.215 181 D CA 0.188 54.120 54.000 -0.113 0.000 0.947 181 D CB 0.023 40.782 40.800 -0.068 0.000 1.048 181 D HN 0.421 nan 8.370 nan 0.000 0.512 182 I N 3.253 123.724 120.570 -0.165 0.000 2.533 182 I HA 0.143 4.310 4.170 -0.004 0.000 0.290 182 I C -0.641 175.355 176.117 -0.202 0.000 1.056 182 I CA -1.073 60.178 61.300 -0.082 0.000 1.057 182 I CB 1.918 39.939 38.000 0.036 0.000 1.240 182 I HN 0.158 nan 8.210 nan 0.000 0.423 183 Y N 4.832 125.094 120.300 -0.064 0.000 2.767 183 Y HA 0.043 4.591 4.550 -0.004 0.000 0.354 183 Y C 1.284 177.281 175.900 0.161 0.000 1.292 183 Y CA -0.459 57.541 58.100 -0.167 0.000 1.749 183 Y CB -0.228 37.857 38.460 -0.626 0.000 1.841 183 Y HN 0.578 nan 8.280 nan 0.000 0.454 184 D N 0.377 121.000 120.400 0.372 0.000 2.201 184 D HA -0.077 4.561 4.640 -0.004 0.000 0.209 184 D C 0.170 176.874 176.300 0.673 0.000 0.961 184 D CA 0.543 54.828 54.000 0.475 0.000 0.861 184 D CB 0.251 41.298 40.800 0.412 0.000 0.997 184 D HN 0.316 nan 8.370 nan 0.000 0.486 185 F N -0.034 120.233 119.950 0.529 0.000 2.604 185 F HA 0.467 4.992 4.527 -0.004 0.000 0.316 185 F C -1.985 174.152 175.800 0.562 0.000 1.136 185 F CA -1.114 57.173 58.000 0.479 0.000 0.989 185 F CB 1.414 40.605 39.000 0.319 0.000 1.258 185 F HN 0.037 nan 8.300 nan 0.000 0.451 186 W N 5.035 126.431 121.300 0.159 0.000 2.959 186 W HA 0.730 5.388 4.660 -0.003 0.000 0.358 186 W C -2.143 174.358 176.519 -0.030 0.000 1.228 186 W CA -1.290 56.167 57.345 0.186 0.000 1.183 186 W CB 1.296 30.902 29.460 0.243 0.000 1.467 186 W HN 0.658 nan 8.180 nan 0.000 0.578 187 R N 2.204 122.774 120.500 0.117 0.000 2.985 187 R HA 0.298 4.636 4.340 -0.004 0.000 0.259 187 R C -2.749 173.550 176.300 -0.001 0.000 1.815 187 R CA -1.416 54.635 56.100 -0.081 0.000 1.278 187 R CB 1.221 31.531 30.300 0.016 0.000 1.403 187 R HN 0.241 nan 8.270 nan 0.000 0.534 188 P HA -0.035 nan 4.420 nan 0.000 0.266 188 P C -0.496 176.815 177.300 0.019 0.000 1.193 188 P CA 0.282 63.341 63.100 -0.069 0.000 0.770 188 P CB 0.560 32.070 31.700 -0.317 0.000 0.836 189 T N 2.161 116.760 114.554 0.075 0.000 2.905 189 T HA 0.299 4.647 4.350 -0.004 0.000 0.299 189 T C 1.412 176.188 174.700 0.127 0.000 1.024 189 T CA 1.334 63.486 62.100 0.088 0.000 1.151 189 T CB -0.272 68.639 68.868 0.071 0.000 0.987 189 T HN 0.844 nan 8.240 nan 0.000 0.535 190 G N 2.309 111.174 108.800 0.108 0.000 2.176 190 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.232 190 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.232 190 G C -0.009 174.951 174.900 0.101 0.000 0.986 190 G CA -0.368 44.789 45.100 0.095 0.000 0.643 190 G HN 0.849 nan 8.290 nan 0.000 0.522 191 H N 1.346 120.395 119.070 -0.035 0.000 2.594 191 H HA 0.242 4.796 4.556 -0.004 0.000 0.304 191 H C -1.178 174.078 175.328 -0.121 0.000 1.068 191 H CA -1.029 54.980 56.048 -0.065 0.000 1.308 191 H CB 2.084 31.812 29.762 -0.057 0.000 1.409 191 H HN 0.164 nan 8.280 nan 0.000 0.460 192 P HA -0.117 nan 4.420 nan 0.000 0.222 192 P C -0.374 176.678 177.300 -0.413 0.000 1.153 192 P CA 1.078 63.951 63.100 -0.378 0.000 0.798 192 P CB 0.476 31.791 31.700 -0.642 0.000 0.796 193 Y N -0.149 120.162 120.300 0.017 0.000 2.487 193 Y HA 0.511 5.059 4.550 -0.004 0.000 0.337 193 Y C -2.110 173.758 175.900 -0.052 0.000 1.076 193 Y CA -3.450 54.650 58.100 0.001 0.000 1.115 193 Y CB -0.095 38.388 38.460 0.038 0.000 1.235 193 Y HN -0.202 nan 8.280 nan 0.000 0.468 194 P HA 0.167 nan 4.420 nan 0.000 0.274 194 P C -0.628 176.427 177.300 -0.408 0.000 1.231 194 P CA -0.235 62.637 63.100 -0.380 0.000 0.790 194 P CB 0.561 31.782 31.700 -0.799 0.000 0.951 195 M N 1.812 120.945 119.600 -0.778 0.000 2.157 195 M HA 0.332 4.810 4.480 -0.004 0.000 0.354 195 M C -0.723 175.056 176.300 -0.868 0.000 1.170 195 M CA -0.402 54.305 55.300 -0.987 0.000 1.060 195 M CB 0.936 32.303 32.600 -2.055 0.000 1.615 195 M HN 0.052 nan 8.290 nan 0.000 0.460 196 V N 2.598 122.266 119.914 -0.409 0.000 2.638 196 V HA 0.337 4.455 4.120 -0.004 0.000 0.306 196 V C -0.666 175.493 176.094 0.110 0.000 1.052 196 V CA -0.898 61.363 62.300 -0.066 0.000 0.885 196 V CB 2.397 34.234 31.823 0.023 0.000 0.999 196 V HN 0.694 nan 8.190 nan 0.000 0.424 197 D N 3.096 123.667 120.400 0.284 0.000 2.477 197 D HA 0.342 4.979 4.640 -0.004 0.000 0.239 197 D C 1.186 177.621 176.300 0.224 0.000 1.102 197 D CA 0.276 54.437 54.000 0.267 0.000 0.901 197 D CB 1.626 42.633 40.800 0.346 0.000 1.026 197 D HN 0.602 nan 8.370 nan 0.000 0.515 198 G N 4.070 112.963 108.800 0.155 0.000 2.553 198 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.218 198 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.218 198 G C -0.813 174.171 174.900 0.140 0.000 1.195 198 G CA 0.645 45.825 45.100 0.134 0.000 0.779 198 G HN 0.430 nan 8.290 nan 0.000 0.577 199 P HA -0.019 nan 4.420 nan 0.000 0.217 199 P C 1.969 179.349 177.300 0.133 0.000 1.150 199 P CA 0.381 63.548 63.100 0.111 0.000 0.832 199 P CB -0.053 31.702 31.700 0.091 0.000 0.787 200 L N -0.498 120.823 121.223 0.162 0.000 2.056 200 L HA -0.084 4.254 4.340 -0.004 0.000 0.207 200 L C 2.407 179.404 176.870 0.212 0.000 1.078 200 L CA 1.958 56.906 54.840 0.181 0.000 0.749 200 L CB -1.618 40.565 42.059 0.207 0.000 0.901 200 L HN -0.075 nan 8.230 nan 0.000 0.433 201 S N -0.564 115.281 115.700 0.242 0.000 2.356 201 S HA -0.246 4.222 4.470 -0.004 0.000 0.223 201 S C 2.066 176.777 174.600 0.185 0.000 1.032 201 S CA 1.605 59.968 58.200 0.271 0.000 1.005 201 S CB -0.649 62.733 63.200 0.304 0.000 0.867 201 S HN 0.687 nan 8.310 nan 0.000 0.449 202 N N 0.880 119.663 118.700 0.139 0.000 2.043 202 N HA -0.157 4.580 4.740 -0.004 0.000 0.193 202 N C 1.758 177.334 175.510 0.110 0.000 1.037 202 N CA 1.938 55.038 53.050 0.083 0.000 0.851 202 N CB -0.403 38.136 38.487 0.088 0.000 1.027 202 N HN 0.631 nan 8.380 nan 0.000 0.422 203 E N -0.658 119.615 120.200 0.122 0.000 2.106 203 E HA -0.088 4.260 4.350 -0.004 0.000 0.192 203 E C 1.858 178.546 176.600 0.147 0.000 0.984 203 E CA 1.356 57.828 56.400 0.120 0.000 0.806 203 E CB -0.065 29.698 29.700 0.105 0.000 0.750 203 E HN 0.434 nan 8.360 nan 0.000 0.458 204 T N 0.442 115.105 114.554 0.182 0.000 2.788 204 T HA -0.193 4.155 4.350 -0.004 0.000 0.268 204 T C 1.575 176.410 174.700 0.225 0.000 1.044 204 T CA 1.181 63.418 62.100 0.228 0.000 1.139 204 T CB -0.375 68.676 68.868 0.305 0.000 0.867 204 T HN 0.282 nan 8.240 nan 0.000 0.454 205 Y N 1.528 121.785 120.300 -0.072 0.000 2.163 205 Y HA -0.045 4.503 4.550 -0.004 0.000 0.288 205 Y C 1.985 177.878 175.900 -0.011 0.000 1.136 205 Y CA 0.902 58.804 58.100 -0.331 0.000 1.147 205 Y CB -0.441 37.733 38.460 -0.475 0.000 0.987 205 Y HN 0.148 nan 8.280 nan 0.000 0.509 206 I N 0.004 120.714 120.570 0.233 0.000 2.179 206 I HA -0.321 3.847 4.170 -0.004 0.000 0.242 206 I C 2.244 178.417 176.117 0.094 0.000 1.088 206 I CA 1.625 63.017 61.300 0.154 0.000 1.357 206 I CB -0.393 37.683 38.000 0.126 0.000 1.051 206 I HN 0.236 nan 8.210 nan 0.000 0.409 207 Q N 0.082 119.942 119.800 0.100 0.000 2.167 207 Q HA -0.119 4.219 4.340 -0.004 0.000 0.202 207 Q C 2.382 178.433 176.000 0.085 0.000 0.970 207 Q CA 1.466 57.317 55.803 0.080 0.000 0.855 207 Q CB -0.015 28.777 28.738 0.091 0.000 0.911 207 Q HN 0.334 nan 8.270 nan 0.000 0.438 208 S N -0.158 115.636 115.700 0.157 0.000 2.383 208 S HA -0.111 4.357 4.470 -0.004 0.000 0.227 208 S C 1.388 176.085 174.600 0.162 0.000 1.026 208 S CA 0.804 59.153 58.200 0.248 0.000 0.981 208 S CB -0.296 63.209 63.200 0.509 0.000 0.818 208 S HN 0.440 nan 8.310 nan 0.000 0.472 209 F N 2.847 122.643 119.950 -0.255 0.000 2.102 209 F HA -0.037 4.488 4.527 -0.003 0.000 0.298 209 F C 2.292 177.912 175.800 -0.300 0.000 1.105 209 F CA 0.925 58.453 58.000 -0.786 0.000 1.239 209 F CB -1.026 37.346 39.000 -1.047 0.000 0.991 209 F HN 0.162 nan 8.300 nan 0.000 0.474 210 A N 0.293 122.894 122.820 -0.365 0.000 1.883 210 A HA -0.269 4.049 4.320 -0.004 0.000 0.217 210 A C 2.186 179.651 177.584 -0.199 0.000 1.186 210 A CA 2.046 53.894 52.037 -0.314 0.000 0.624 210 A CB -1.032 17.907 19.000 -0.102 0.000 0.822 210 A HN 0.625 nan 8.150 nan 0.000 0.444 211 Q N -0.520 119.220 119.800 -0.100 0.000 2.050 211 Q HA -0.144 4.194 4.340 -0.004 0.000 0.202 211 Q C 2.243 178.210 176.000 -0.055 0.000 0.980 211 Q CA 2.210 57.986 55.803 -0.046 0.000 0.840 211 Q CB -0.499 28.249 28.738 0.016 0.000 0.898 211 Q HN 0.777 nan 8.270 nan 0.000 0.424 212 V N -2.223 117.670 119.914 -0.034 0.000 2.591 212 V HA -0.116 4.002 4.120 -0.004 0.000 0.249 212 V C 1.850 177.857 176.094 -0.146 0.000 1.053 212 V CA 1.122 63.431 62.300 0.016 0.000 1.068 212 V CB -1.056 30.901 31.823 0.223 0.000 0.689 212 V HN 0.520 nan 8.190 nan 0.000 0.462 213 W N 1.846 122.797 121.300 -0.581 0.000 2.379 213 W HA -0.144 4.513 4.660 -0.004 0.000 0.307 213 W C 1.944 178.179 176.519 -0.473 0.000 1.200 213 W CA 1.994 58.840 57.345 -0.833 0.000 1.297 213 W CB -0.283 28.411 29.460 -1.276 0.000 1.140 213 W HN 0.336 nan 8.180 nan 0.000 0.507 214 D N 0.626 120.847 120.400 -0.297 0.000 2.104 214 D HA -0.243 4.395 4.640 -0.004 0.000 0.194 214 D C 1.844 177.980 176.300 -0.274 0.000 0.994 214 D CA 2.125 55.969 54.000 -0.260 0.000 0.830 214 D CB -0.620 40.122 40.800 -0.098 0.000 0.959 214 D HN 0.187 nan 8.370 nan 0.000 0.452 215 E N 0.111 120.199 120.200 -0.186 0.000 2.110 215 E HA -0.197 4.150 4.350 -0.004 0.000 0.193 215 E C 1.948 178.449 176.600 -0.165 0.000 0.988 215 E CA 1.101 57.422 56.400 -0.132 0.000 0.804 215 E CB -0.310 29.357 29.700 -0.056 0.000 0.745 215 E HN 0.424 nan 8.360 nan 0.000 0.458 216 H N 0.245 119.123 119.070 -0.321 0.000 2.357 216 H HA -0.046 4.508 4.556 -0.004 0.000 0.301 216 H C 1.982 177.057 175.328 -0.423 0.000 1.082 216 H CA 1.819 57.676 56.048 -0.318 0.000 1.342 216 H CB 0.141 29.675 29.762 -0.380 0.000 1.389 216 H HN 0.146 nan 8.280 nan 0.000 0.511 217 K N 1.009 121.060 120.400 -0.581 0.000 2.097 217 K HA -0.140 4.178 4.320 -0.004 0.000 0.206 217 K C 2.433 178.826 176.600 -0.344 0.000 1.049 217 K CA 1.348 57.304 56.287 -0.553 0.000 0.933 217 K CB 0.018 32.124 32.500 -0.656 0.000 0.717 217 K HN 0.139 nan 8.250 nan 0.000 0.442 218 K N 0.474 120.706 120.400 -0.281 0.000 2.097 218 K HA -0.134 4.184 4.320 -0.004 0.000 0.206 218 K C 1.922 178.413 176.600 -0.181 0.000 1.049 218 K CA 1.307 57.481 56.287 -0.188 0.000 0.933 218 K CB 0.099 32.513 32.500 -0.143 0.000 0.717 218 K HN 0.126 nan 8.250 nan 0.000 0.442 219 R N -0.658 119.708 120.500 -0.224 0.000 2.200 219 R HA -0.011 4.327 4.340 -0.004 0.000 0.208 219 R C 1.894 178.055 176.300 -0.232 0.000 1.033 219 R CA 1.546 57.525 56.100 -0.201 0.000 1.000 219 R CB 0.228 30.417 30.300 -0.185 0.000 0.906 219 R HN 0.377 nan 8.270 nan 0.000 0.462 220 T N -5.041 109.315 114.554 -0.330 0.000 2.955 220 T HA 0.234 4.582 4.350 -0.004 0.000 0.251 220 T C 1.459 176.042 174.700 -0.195 0.000 1.002 220 T CA 0.493 62.423 62.100 -0.283 0.000 0.970 220 T CB 1.101 69.715 68.868 -0.423 0.000 1.091 220 T HN 0.277 nan 8.240 nan 0.000 0.495 221 G N 1.757 110.435 108.800 -0.202 0.000 2.179 221 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.260 221 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.260 221 G C -0.017 174.814 174.900 -0.115 0.000 0.977 221 G CA 0.294 45.312 45.100 -0.136 0.000 0.641 221 G HN 0.658 nan 8.290 nan 0.000 0.533 222 L N 0.857 122.000 121.223 -0.134 0.000 2.380 222 L HA 0.570 4.908 4.340 -0.004 0.000 0.273 222 L C 0.468 177.297 176.870 -0.068 0.000 1.138 222 L CA -0.384 54.423 54.840 -0.055 0.000 0.832 222 L CB 0.892 42.967 42.059 0.026 0.000 1.124 222 L HN 0.154 nan 8.230 nan 0.000 0.454 223 D N 0.628 121.077 120.400 0.082 0.000 2.654 223 D HA 0.274 4.912 4.640 -0.004 0.000 0.255 223 D C 0.693 177.287 176.300 0.491 0.000 1.101 223 D CA -0.574 53.561 54.000 0.224 0.000 1.116 223 D CB 1.133 42.073 40.800 0.233 0.000 1.348 223 D HN 0.205 nan 8.370 nan 0.000 0.609 224 F N 0.844 121.191 119.950 0.663 0.000 2.202 224 F HA -0.082 4.443 4.527 -0.004 0.000 0.301 224 F C 2.352 178.364 175.800 0.353 0.000 1.082 224 F CA 1.474 59.754 58.000 0.467 0.000 1.313 224 F CB -0.654 38.448 39.000 0.169 0.000 1.024 224 F HN 0.378 nan 8.300 nan 0.000 0.495 225 A N -0.455 122.610 122.820 0.408 0.000 2.019 225 A HA -0.169 4.149 4.320 -0.004 0.000 0.219 225 A C 1.750 179.450 177.584 0.193 0.000 1.164 225 A CA 1.813 54.003 52.037 0.255 0.000 0.644 225 A CB -0.655 18.453 19.000 0.179 0.000 0.805 225 A HN 0.322 nan 8.150 nan 0.000 0.449 226 D N -1.895 118.607 120.400 0.169 0.000 2.349 226 D HA 0.062 4.699 4.640 -0.004 0.000 0.224 226 D C -0.769 175.439 176.300 -0.154 0.000 1.029 226 D CA 0.497 54.489 54.000 -0.015 0.000 0.879 226 D CB 0.022 40.756 40.800 -0.110 0.000 0.906 226 D HN 0.513 nan 8.370 nan 0.000 0.528 227 Y N 0.901 121.318 120.300 0.196 0.000 2.335 227 Y HA 0.139 4.687 4.550 -0.004 0.000 0.338 227 Y C 1.200 177.198 175.900 0.163 0.000 0.977 227 Y CA -0.858 57.357 58.100 0.193 0.000 1.114 227 Y CB 1.569 40.192 38.460 0.271 0.000 1.182 227 Y HN -0.244 nan 8.280 nan 0.000 0.463 228 D N 2.172 122.716 120.400 0.239 0.000 2.289 228 D HA 0.198 4.836 4.640 -0.004 0.000 0.207 228 D C 0.301 176.709 176.300 0.181 0.000 0.966 228 D CA 0.773 54.876 54.000 0.171 0.000 0.868 228 D CB 0.556 41.422 40.800 0.109 0.000 0.943 228 D HN 0.515 nan 8.370 nan 0.000 0.514 229 A N -0.054 122.899 122.820 0.222 0.000 2.586 229 A HA 0.638 4.955 4.320 -0.004 0.000 0.291 229 A C -1.901 175.794 177.584 0.185 0.000 1.062 229 A CA -0.650 51.496 52.037 0.182 0.000 0.666 229 A CB 0.917 19.984 19.000 0.112 0.000 1.281 229 A HN 0.040 nan 8.150 nan 0.000 0.421 230 L N 0.169 121.495 121.223 0.172 0.000 2.431 230 L HA 0.778 5.115 4.340 -0.004 0.000 0.266 230 L C 0.022 176.974 176.870 0.137 0.000 0.978 230 L CA -0.717 54.191 54.840 0.114 0.000 0.822 230 L CB 2.249 44.453 42.059 0.242 0.000 1.310 230 L HN 1.012 nan 8.230 nan 0.000 0.409 231 A N 2.642 125.428 122.820 -0.056 0.000 2.318 231 A HA 0.887 5.205 4.320 -0.004 0.000 0.324 231 A C -1.345 176.194 177.584 -0.076 0.000 1.170 231 A CA -0.241 51.791 52.037 -0.007 0.000 0.810 231 A CB 0.645 19.575 19.000 -0.116 0.000 1.198 231 A HN 0.466 nan 8.150 nan 0.000 0.484 232 F N 0.325 120.298 119.950 0.038 0.000 2.546 232 F HA 0.433 4.957 4.527 -0.004 0.000 0.320 232 F C 0.468 176.317 175.800 0.081 0.000 1.076 232 F CA -0.396 57.683 58.000 0.131 0.000 0.928 232 F CB 1.773 40.905 39.000 0.220 0.000 1.189 232 F HN 0.797 nan 8.300 nan 0.000 0.465 233 H N 3.548 122.759 119.070 0.234 0.000 2.629 233 H HA 0.651 5.204 4.556 -0.004 0.000 0.357 233 H C -0.794 174.736 175.328 0.337 0.000 1.121 233 H CA -0.352 55.798 56.048 0.171 0.000 1.406 233 H CB 0.652 30.494 29.762 0.132 0.000 1.456 233 H HN 0.533 nan 8.280 nan 0.000 0.579 234 I N 2.498 122.607 120.570 -0.768 0.000 2.644 234 I HA 0.325 4.493 4.170 -0.004 0.000 0.291 234 I C -2.654 173.102 176.117 -0.602 0.000 1.180 234 I CA -2.328 58.629 61.300 -0.572 0.000 1.040 234 I CB 2.963 40.811 38.000 -0.252 0.000 1.255 234 I HN 0.421 nan 8.210 nan 0.000 0.422 235 P HA 0.032 nan 4.420 nan 0.000 0.227 235 P C -0.623 176.704 177.300 0.045 0.000 1.161 235 P CA 1.127 64.174 63.100 -0.088 0.000 0.788 235 P CB 0.008 31.698 31.700 -0.017 0.000 0.822 236 Y N -5.234 114.962 120.300 -0.173 0.000 2.573 236 Y HA 0.365 4.913 4.550 -0.004 0.000 0.328 236 Y C 1.240 177.064 175.900 -0.128 0.000 1.170 236 Y CA -0.651 57.367 58.100 -0.136 0.000 1.078 236 Y CB -0.654 37.731 38.460 -0.125 0.000 1.341 236 Y HN -0.279 nan 8.280 nan 0.000 0.459 237 T N -1.773 112.810 114.554 0.048 0.000 2.822 237 T HA -0.169 4.179 4.350 -0.004 0.000 0.270 237 T C 1.149 175.880 174.700 0.051 0.000 1.064 237 T CA 1.747 63.862 62.100 0.025 0.000 1.131 237 T CB -0.177 68.700 68.868 0.014 0.000 0.858 237 T HN 0.617 nan 8.240 nan 0.000 0.483 238 K N 0.117 120.576 120.400 0.098 0.000 2.296 238 K HA 0.241 4.559 4.320 -0.004 0.000 0.200 238 K C 2.050 178.553 176.600 -0.162 0.000 1.048 238 K CA 0.578 56.889 56.287 0.039 0.000 0.966 238 K CB -0.454 32.144 32.500 0.162 0.000 0.754 238 K HN 0.389 nan 8.250 nan 0.000 0.466 239 M N 0.716 120.028 119.600 -0.481 0.000 2.099 239 M HA -0.028 4.450 4.480 -0.004 0.000 0.262 239 M C 1.900 177.914 176.300 -0.477 0.000 1.067 239 M CA 1.752 56.630 55.300 -0.704 0.000 1.124 239 M CB -0.961 30.810 32.600 -1.381 0.000 1.353 239 M HN 0.111 nan 8.290 nan 0.000 0.410 240 G N -0.601 107.950 108.800 -0.416 0.000 2.402 240 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.216 240 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.216 240 G C 1.672 176.006 174.900 -0.943 0.000 1.162 240 G CA 0.973 45.773 45.100 -0.500 0.000 0.777 240 G HN 0.535 nan 8.290 nan 0.000 0.539 241 K N 0.505 120.414 120.400 -0.818 0.000 2.057 241 K HA -0.088 4.230 4.320 -0.004 0.000 0.207 241 K C 2.389 178.685 176.600 -0.506 0.000 1.049 241 K CA 1.498 57.302 56.287 -0.805 0.000 0.931 241 K CB -0.178 32.101 32.500 -0.369 0.000 0.714 241 K HN 0.274 nan 8.250 nan 0.000 0.440 242 K N -0.086 120.109 120.400 -0.342 0.000 2.057 242 K HA -0.113 4.205 4.320 -0.004 0.000 0.207 242 K C 1.951 178.430 176.600 -0.202 0.000 1.049 242 K CA 1.186 57.344 56.287 -0.215 0.000 0.931 242 K CB -0.125 32.292 32.500 -0.138 0.000 0.714 242 K HN 0.227 nan 8.250 nan 0.000 0.440 243 A N 1.075 123.761 122.820 -0.223 0.000 1.898 243 A HA -0.137 4.181 4.320 -0.004 0.000 0.216 243 A C 1.991 179.441 177.584 -0.224 0.000 1.181 243 A CA 1.054 53.005 52.037 -0.143 0.000 0.620 243 A CB -0.533 18.392 19.000 -0.125 0.000 0.819 243 A HN 0.325 nan 8.150 nan 0.000 0.442 244 L N -0.193 120.709 121.223 -0.535 0.000 1.994 244 L HA -0.076 4.262 4.340 -0.004 0.000 0.208 244 L C 2.363 179.023 176.870 -0.349 0.000 1.071 244 L CA 1.647 56.187 54.840 -0.499 0.000 0.745 244 L CB -0.719 40.855 42.059 -0.809 0.000 0.892 244 L HN 0.406 nan 8.230 nan 0.000 0.431 245 L N -0.713 120.306 121.223 -0.341 0.000 2.081 245 L HA -0.263 4.075 4.340 -0.004 0.000 0.212 245 L C 2.535 179.299 176.870 -0.177 0.000 1.080 245 L CA 1.362 56.053 54.840 -0.249 0.000 0.754 245 L CB -0.742 41.194 42.059 -0.205 0.000 0.893 245 L HN 0.403 nan 8.230 nan 0.000 0.433 246 A N -0.783 121.958 122.820 -0.131 0.000 2.015 246 A HA -0.195 4.123 4.320 -0.004 0.000 0.219 246 A C 2.244 179.791 177.584 -0.062 0.000 1.163 246 A CA 1.559 53.552 52.037 -0.072 0.000 0.646 246 A CB -0.216 18.765 19.000 -0.032 0.000 0.806 246 A HN 0.183 nan 8.150 nan 0.000 0.448 247 K N 0.019 120.376 120.400 -0.071 0.000 2.356 247 K HA 0.192 4.510 4.320 -0.004 0.000 0.195 247 K C 1.259 177.764 176.600 -0.158 0.000 1.037 247 K CA 0.716 56.964 56.287 -0.065 0.000 1.014 247 K CB -0.197 32.297 32.500 -0.010 0.000 0.815 247 K HN 0.656 nan 8.250 nan 0.000 0.507 248 I N -1.930 118.441 120.570 -0.332 0.000 3.928 248 I HA 0.154 4.322 4.170 -0.004 0.000 0.335 248 I C 1.065 177.058 176.117 -0.207 0.000 1.325 248 I CA 0.165 61.206 61.300 -0.432 0.000 1.107 248 I CB 0.125 37.705 38.000 -0.699 0.000 1.014 248 I HN -0.054 nan 8.210 nan 0.000 0.400 249 S N 1.996 117.616 115.700 -0.133 0.000 2.407 249 S HA -0.270 4.198 4.470 -0.004 0.000 0.235 249 S C 1.455 176.026 174.600 -0.049 0.000 1.036 249 S CA 1.782 59.932 58.200 -0.082 0.000 1.013 249 S CB -0.732 62.434 63.200 -0.056 0.000 0.820 249 S HN 0.793 nan 8.310 nan 0.000 0.476 250 D N -0.065 120.321 120.400 -0.024 0.000 2.368 250 D HA 0.102 4.740 4.640 -0.004 0.000 0.218 250 D C 0.300 176.611 176.300 0.019 0.000 1.112 250 D CA -0.197 53.807 54.000 0.006 0.000 0.834 250 D CB -0.176 40.643 40.800 0.031 0.000 0.953 250 D HN 0.270 nan 8.370 nan 0.000 0.505 251 Q N 1.030 120.826 119.800 -0.006 0.000 2.256 251 Q HA 0.225 4.562 4.340 -0.004 0.000 0.232 251 Q C 0.619 176.620 176.000 0.001 0.000 0.965 251 Q CA -0.103 55.709 55.803 0.015 0.000 0.908 251 Q CB 1.061 29.784 28.738 -0.025 0.000 1.209 251 Q HN 0.307 nan 8.270 nan 0.000 0.489 252 T N -1.584 112.981 114.554 0.019 0.000 2.903 252 T HA 0.045 4.393 4.350 -0.004 0.000 0.314 252 T C 0.798 175.494 174.700 -0.007 0.000 1.078 252 T CA -0.397 61.710 62.100 0.011 0.000 1.114 252 T CB 0.438 69.320 68.868 0.023 0.000 0.987 252 T HN 0.374 nan 8.240 nan 0.000 0.548 253 E N 1.136 121.330 120.200 -0.010 0.000 2.463 253 E HA 0.071 4.419 4.350 -0.004 0.000 0.201 253 E C 1.967 178.558 176.600 -0.015 0.000 1.045 253 E CA 1.020 57.409 56.400 -0.020 0.000 0.872 253 E CB -0.527 29.163 29.700 -0.016 0.000 0.797 253 E HN 0.806 nan 8.360 nan 0.000 0.538 254 A N -0.076 122.742 122.820 -0.002 0.000 2.063 254 A HA 0.025 4.343 4.320 -0.004 0.000 0.211 254 A C 1.952 179.542 177.584 0.011 0.000 1.177 254 A CA 0.382 52.422 52.037 0.005 0.000 0.759 254 A CB 0.038 19.046 19.000 0.014 0.000 0.857 254 A HN 0.041 nan 8.150 nan 0.000 0.468 255 E N 0.750 120.957 120.200 0.013 0.000 2.006 255 E HA -0.179 4.169 4.350 -0.004 0.000 0.192 255 E C 2.086 178.678 176.600 -0.012 0.000 0.993 255 E CA 1.520 57.936 56.400 0.027 0.000 0.808 255 E CB -0.535 29.189 29.700 0.039 0.000 0.764 255 E HN 0.624 nan 8.360 nan 0.000 0.449 256 Q N 0.145 119.912 119.800 -0.055 0.000 2.142 256 Q HA -0.271 4.067 4.340 -0.004 0.000 0.213 256 Q C 2.244 178.202 176.000 -0.070 0.000 1.004 256 Q CA 2.082 57.824 55.803 -0.101 0.000 0.883 256 Q CB -0.268 28.411 28.738 -0.099 0.000 0.939 256 Q HN 0.412 nan 8.270 nan 0.000 0.413 257 E N -0.030 120.148 120.200 -0.037 0.000 2.072 257 E HA -0.171 4.177 4.350 -0.004 0.000 0.191 257 E C 2.077 178.674 176.600 -0.005 0.000 0.985 257 E CA 0.635 57.022 56.400 -0.022 0.000 0.801 257 E CB -0.002 29.691 29.700 -0.011 0.000 0.750 257 E HN 0.186 nan 8.360 nan 0.000 0.452 258 R N 0.681 121.187 120.500 0.009 0.000 2.066 258 R HA -0.121 4.216 4.340 -0.004 0.000 0.232 258 R C 2.257 178.583 176.300 0.043 0.000 1.131 258 R CA 1.236 57.356 56.100 0.033 0.000 0.955 258 R CB -0.206 30.125 30.300 0.052 0.000 0.851 258 R HN 0.154 nan 8.270 nan 0.000 0.432 259 I N 0.968 121.553 120.570 0.025 0.000 2.226 259 I HA -0.307 3.860 4.170 -0.004 0.000 0.245 259 I C 2.189 178.322 176.117 0.027 0.000 1.100 259 I CA 1.232 62.549 61.300 0.029 0.000 1.374 259 I CB -0.209 37.743 38.000 -0.079 0.000 1.057 259 I HN 0.236 nan 8.210 nan 0.000 0.413 260 L N 0.360 121.571 121.223 -0.020 0.000 2.141 260 L HA -0.129 4.209 4.340 -0.004 0.000 0.209 260 L C 2.777 179.685 176.870 0.062 0.000 1.094 260 L CA 1.068 55.908 54.840 0.000 0.000 0.763 260 L CB -0.605 41.422 42.059 -0.053 0.000 0.908 260 L HN 0.225 nan 8.230 nan 0.000 0.437 261 A N -0.297 122.545 122.820 0.038 0.000 1.929 261 A HA -0.169 4.149 4.320 -0.004 0.000 0.216 261 A C 2.325 179.931 177.584 0.037 0.000 1.176 261 A CA 1.114 53.169 52.037 0.030 0.000 0.628 261 A CB -0.316 18.695 19.000 0.019 0.000 0.816 261 A HN 0.183 nan 8.150 nan 0.000 0.444 262 R N -1.443 119.096 120.500 0.064 0.000 2.092 262 R HA -0.092 4.245 4.340 -0.004 0.000 0.231 262 R C 1.823 178.169 176.300 0.076 0.000 1.119 262 R CA 1.514 57.657 56.100 0.072 0.000 0.970 262 R CB -0.989 29.375 30.300 0.108 0.000 0.864 262 R HN 0.668 nan 8.270 nan 0.000 0.440 263 Y N 1.185 121.479 120.300 -0.011 0.000 2.242 263 Y HA -0.117 4.431 4.550 -0.003 0.000 0.291 263 Y C 1.714 177.581 175.900 -0.056 0.000 1.137 263 Y CA 1.519 59.599 58.100 -0.035 0.000 1.181 263 Y CB 0.095 38.489 38.460 -0.111 0.000 0.989 263 Y HN 0.036 nan 8.280 nan 0.000 0.527 264 E N 0.621 120.770 120.200 -0.085 0.000 2.110 264 E HA -0.213 4.135 4.350 -0.004 0.000 0.193 264 E C 1.956 178.439 176.600 -0.194 0.000 0.988 264 E CA 1.627 57.937 56.400 -0.150 0.000 0.804 264 E CB -0.185 29.489 29.700 -0.043 0.000 0.745 264 E HN 0.704 nan 8.360 nan 0.000 0.458 265 E N 0.483 120.600 120.200 -0.139 0.000 2.152 265 E HA -0.098 4.249 4.350 -0.004 0.000 0.192 265 E C 2.034 178.520 176.600 -0.191 0.000 0.983 265 E CA 1.115 57.432 56.400 -0.138 0.000 0.818 265 E CB -0.024 29.632 29.700 -0.073 0.000 0.758 265 E HN 0.169 nan 8.360 nan 0.000 0.467 266 S N 1.015 116.583 115.700 -0.221 0.000 2.481 266 S HA -0.069 4.398 4.470 -0.004 0.000 0.231 266 S C 1.847 176.273 174.600 -0.290 0.000 0.996 266 S CA 0.531 58.599 58.200 -0.220 0.000 0.942 266 S CB -0.482 62.618 63.200 -0.166 0.000 0.768 266 S HN 0.424 nan 8.310 nan 0.000 0.520 267 I N -2.521 117.819 120.570 -0.383 0.000 3.976 267 I HA 0.427 4.595 4.170 -0.004 0.000 0.337 267 I C 1.436 177.422 176.117 -0.219 0.000 1.359 267 I CA -0.385 60.721 61.300 -0.324 0.000 1.098 267 I CB -0.243 37.502 38.000 -0.426 0.000 1.027 267 I HN 0.067 nan 8.210 nan 0.000 0.394 268 I N 0.748 121.178 120.570 -0.233 0.000 2.163 268 I HA -0.288 3.880 4.170 -0.004 0.000 0.243 268 I C 2.296 178.344 176.117 -0.115 0.000 1.085 268 I CA 1.923 63.103 61.300 -0.200 0.000 1.347 268 I CB -0.445 37.387 38.000 -0.280 0.000 1.044 268 I HN 0.239 nan 8.210 nan 0.000 0.408 269 Y N 0.848 121.062 120.300 -0.143 0.000 2.200 269 Y HA -0.157 4.392 4.550 -0.003 0.000 0.290 269 Y C 2.966 178.722 175.900 -0.240 0.000 1.137 269 Y CA 0.803 58.783 58.100 -0.199 0.000 1.163 269 Y CB -1.124 37.152 38.460 -0.307 0.000 0.988 269 Y HN 0.096 nan 8.280 nan 0.000 0.518 270 S N -0.099 115.561 115.700 -0.067 0.000 2.383 270 S HA -0.219 4.249 4.470 -0.004 0.000 0.229 270 S C 2.020 176.567 174.600 -0.089 0.000 1.030 270 S CA 1.269 59.401 58.200 -0.114 0.000 1.002 270 S CB -0.301 62.825 63.200 -0.123 0.000 0.829 270 S HN 0.425 nan 8.310 nan 0.000 0.467 271 R N 0.703 121.160 120.500 -0.071 0.000 2.193 271 R HA 0.061 4.399 4.340 -0.004 0.000 0.229 271 R C 1.828 178.102 176.300 -0.043 0.000 1.110 271 R CA 0.855 56.928 56.100 -0.045 0.000 0.988 271 R CB -0.074 30.208 30.300 -0.030 0.000 0.871 271 R HN 0.337 nan 8.270 nan 0.000 0.458 272 R N -0.578 119.887 120.500 -0.058 0.000 2.334 272 R HA 0.117 4.455 4.340 -0.004 0.000 0.216 272 R C 1.031 177.263 176.300 -0.113 0.000 0.905 272 R CA 0.066 56.116 56.100 -0.085 0.000 1.064 272 R CB 0.827 31.080 30.300 -0.080 0.000 1.046 272 R HN 0.039 nan 8.270 nan 0.000 0.508 273 V N -1.010 118.836 119.914 -0.113 0.000 3.029 273 V HA 0.355 4.472 4.120 -0.004 0.000 0.230 273 V C 0.874 176.913 176.094 -0.092 0.000 1.254 273 V CA 0.683 62.906 62.300 -0.129 0.000 1.276 273 V CB 0.764 32.458 31.823 -0.215 0.000 1.080 273 V HN 0.513 nan 8.190 nan 0.000 0.495 274 G N 1.095 109.843 108.800 -0.086 0.000 2.566 274 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.599 274 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.599 274 G C -0.713 174.152 174.900 -0.058 0.000 1.292 274 G CA -0.160 44.906 45.100 -0.058 0.000 0.922 274 G HN 0.409 nan 8.290 nan 0.000 0.514 275 N N 0.007 118.693 118.700 -0.024 0.000 2.447 275 N HA 0.269 5.007 4.740 -0.004 0.000 0.263 275 N C 1.251 176.697 175.510 -0.108 0.000 1.226 275 N CA -0.002 53.035 53.050 -0.022 0.000 0.906 275 N CB 0.474 39.003 38.487 0.069 0.000 1.060 275 N HN 0.522 nan 8.380 nan 0.000 0.468 276 L N 4.283 125.487 121.223 -0.032 0.000 2.857 276 L HA 0.116 4.453 4.340 -0.004 0.000 0.249 276 L C 0.222 177.177 176.870 0.142 0.000 1.172 276 L CA -0.403 54.428 54.840 -0.016 0.000 0.980 276 L CB -0.316 41.752 42.059 0.014 0.000 1.299 276 L HN 0.491 nan 8.230 nan 0.000 0.535 277 Y N -0.355 120.059 120.300 0.189 0.000 2.817 277 Y HA -0.523 4.025 4.550 -0.003 0.000 0.471 277 Y C 2.534 178.524 175.900 0.150 0.000 1.142 277 Y CA 1.613 59.816 58.100 0.171 0.000 2.725 277 Y CB -1.983 36.529 38.460 0.086 0.000 1.169 277 Y HN 0.366 nan 8.280 nan 0.000 0.619 278 T N -1.689 113.039 114.554 0.291 0.000 2.822 278 T HA -0.065 4.283 4.350 -0.004 0.000 0.270 278 T C 1.804 176.666 174.700 0.269 0.000 1.064 278 T CA 1.879 64.093 62.100 0.191 0.000 1.131 278 T CB -1.036 67.910 68.868 0.131 0.000 0.858 278 T HN 0.837 nan 8.240 nan 0.000 0.483 279 G N 0.088 109.043 108.800 0.257 0.000 2.939 279 G HA2 0.147 4.105 3.960 -0.004 0.000 0.210 279 G HA3 0.147 4.105 3.960 -0.004 0.000 0.210 279 G C 1.626 176.647 174.900 0.202 0.000 1.160 279 G CA 0.384 45.637 45.100 0.255 0.000 0.770 279 G HN 0.515 nan 8.290 nan 0.000 0.543 280 S N 0.693 116.521 115.700 0.214 0.000 2.353 280 S HA -0.179 4.289 4.470 -0.004 0.000 0.222 280 S C 2.193 176.819 174.600 0.044 0.000 1.035 280 S CA 1.371 59.641 58.200 0.117 0.000 1.025 280 S CB -0.331 62.941 63.200 0.121 0.000 0.902 280 S HN 0.328 nan 8.310 nan 0.000 0.440 281 L N 0.935 122.179 121.223 0.035 0.000 2.013 281 L HA -0.137 4.201 4.340 -0.004 0.000 0.212 281 L C 1.893 178.560 176.870 -0.340 0.000 1.073 281 L CA 1.901 56.612 54.840 -0.216 0.000 0.753 281 L CB -1.025 40.749 42.059 -0.475 0.000 0.890 281 L HN 0.301 nan 8.230 nan 0.000 0.432 282 Y N -1.272 119.074 120.300 0.077 0.000 2.421 282 Y HA -0.099 4.448 4.550 -0.004 0.000 0.292 282 Y C 2.196 178.121 175.900 0.041 0.000 1.136 282 Y CA 1.000 59.138 58.100 0.063 0.000 1.255 282 Y CB -0.518 37.984 38.460 0.072 0.000 0.991 282 Y HN 0.274 nan 8.280 nan 0.000 0.552 283 L N -0.264 120.998 121.223 0.066 0.000 2.179 283 L HA 0.099 4.437 4.340 -0.004 0.000 0.208 283 L C 2.296 179.161 176.870 -0.009 0.000 1.096 283 L CA 1.871 56.679 54.840 -0.052 0.000 0.779 283 L CB -1.014 40.925 42.059 -0.200 0.000 0.922 283 L HN 0.138 nan 8.230 nan 0.000 0.443 284 G N -0.394 108.390 108.800 -0.026 0.000 2.408 284 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.217 284 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.217 284 G C 1.532 176.432 174.900 0.001 0.000 1.150 284 G CA 0.853 45.931 45.100 -0.036 0.000 0.776 284 G HN 0.402 nan 8.290 nan 0.000 0.542 285 L N 0.777 122.015 121.223 0.025 0.000 2.056 285 L HA 0.102 4.440 4.340 -0.004 0.000 0.207 285 L C 2.627 179.572 176.870 0.125 0.000 1.078 285 L CA 1.344 56.222 54.840 0.062 0.000 0.749 285 L CB -0.400 41.723 42.059 0.107 0.000 0.901 285 L HN 0.255 nan 8.230 nan 0.000 0.433 286 I N -1.181 119.501 120.570 0.186 0.000 2.179 286 I HA -0.304 3.864 4.170 -0.004 0.000 0.242 286 I C 2.686 178.986 176.117 0.306 0.000 1.088 286 I CA 1.512 62.984 61.300 0.287 0.000 1.357 286 I CB -0.615 37.591 38.000 0.343 0.000 1.051 286 I HN 0.355 nan 8.210 nan 0.000 0.409 287 S N 0.900 116.734 115.700 0.223 0.000 2.370 287 S HA -0.194 4.274 4.470 -0.004 0.000 0.226 287 S C 2.026 176.570 174.600 -0.094 0.000 1.033 287 S CA 1.374 59.513 58.200 -0.101 0.000 1.011 287 S CB -0.258 62.819 63.200 -0.204 0.000 0.852 287 S HN 0.227 nan 8.310 nan 0.000 0.457 288 L N 1.632 122.847 121.223 -0.013 0.000 1.994 288 L HA 0.036 4.374 4.340 -0.004 0.000 0.208 288 L C 2.307 179.217 176.870 0.067 0.000 1.071 288 L CA 1.675 56.518 54.840 0.005 0.000 0.745 288 L CB -1.121 40.948 42.059 0.017 0.000 0.892 288 L HN 0.389 nan 8.230 nan 0.000 0.431 289 L N -1.011 120.286 121.223 0.123 0.000 2.012 289 L HA -0.240 4.098 4.340 -0.004 0.000 0.210 289 L C 2.283 179.301 176.870 0.247 0.000 1.073 289 L CA 1.603 56.577 54.840 0.224 0.000 0.748 289 L CB -0.532 41.680 42.059 0.256 0.000 0.891 289 L HN 0.349 nan 8.230 nan 0.000 0.431 290 E N -0.732 119.592 120.200 0.207 0.000 2.385 290 E HA -0.035 4.313 4.350 -0.004 0.000 0.194 290 E C 1.304 177.944 176.600 0.068 0.000 1.013 290 E CA 0.287 56.799 56.400 0.186 0.000 0.866 290 E CB 0.175 30.083 29.700 0.346 0.000 0.832 290 E HN 0.495 nan 8.360 nan 0.000 0.500 291 N N 0.377 119.062 118.700 -0.025 0.000 2.332 291 N HA 0.076 4.814 4.740 -0.004 0.000 0.190 291 N C 0.112 175.602 175.510 -0.033 0.000 1.117 291 N CA 0.159 53.159 53.050 -0.083 0.000 0.883 291 N CB 0.819 39.165 38.487 -0.234 0.000 1.089 291 N HN -0.067 nan 8.380 nan 0.000 0.480 292 A N 1.783 124.606 122.820 0.005 0.000 2.805 292 A HA 0.255 4.573 4.320 -0.004 0.000 0.301 292 A C 1.465 179.085 177.584 0.059 0.000 1.557 292 A CA -0.292 51.761 52.037 0.027 0.000 1.254 292 A CB -0.502 18.522 19.000 0.040 0.000 1.114 292 A HN 0.285 nan 8.150 nan 0.000 0.553 293 T N -0.445 114.132 114.554 0.039 0.000 2.737 293 T HA -0.223 4.125 4.350 -0.004 0.000 0.269 293 T C 1.491 176.225 174.700 0.056 0.000 1.040 293 T CA 2.218 64.343 62.100 0.042 0.000 1.142 293 T CB -0.847 68.034 68.868 0.022 0.000 0.861 293 T HN 0.768 nan 8.240 nan 0.000 0.456 294 T N -0.338 114.250 114.554 0.056 0.000 3.129 294 T HA 0.396 4.744 4.350 -0.004 0.000 0.251 294 T C 0.658 175.409 174.700 0.086 0.000 1.117 294 T CA -0.371 61.766 62.100 0.062 0.000 1.034 294 T CB -0.510 68.387 68.868 0.049 0.000 0.968 294 T HN 0.340 nan 8.240 nan 0.000 0.526 295 L N 2.897 124.188 121.223 0.113 0.000 2.417 295 L HA 0.464 4.802 4.340 -0.004 0.000 0.268 295 L C 0.711 177.704 176.870 0.205 0.000 1.158 295 L CA -0.314 54.609 54.840 0.138 0.000 0.819 295 L CB 0.887 43.028 42.059 0.136 0.000 1.112 295 L HN 0.383 nan 8.230 nan 0.000 0.458 296 T N -0.618 114.047 114.554 0.186 0.000 2.841 296 T HA 0.678 5.026 4.350 -0.004 0.000 0.296 296 T C -0.327 174.509 174.700 0.226 0.000 1.166 296 T CA -0.872 61.373 62.100 0.241 0.000 1.007 296 T CB 1.474 70.428 68.868 0.142 0.000 1.253 296 T HN 0.644 nan 8.240 nan 0.000 0.511 297 A N -0.251 122.734 122.820 0.275 0.000 2.531 297 A HA 0.522 4.840 4.320 -0.004 0.000 0.236 297 A C 1.677 179.321 177.584 0.100 0.000 1.062 297 A CA 0.692 52.847 52.037 0.197 0.000 0.760 297 A CB -1.318 17.799 19.000 0.196 0.000 0.995 297 A HN 2.472 nan 8.150 nan 0.000 0.501 298 G N 1.757 110.593 108.800 0.059 0.000 2.268 298 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.240 298 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.240 298 G C 0.311 175.225 174.900 0.023 0.000 1.010 298 G CA 0.344 45.467 45.100 0.039 0.000 0.618 298 G HN 0.969 nan 8.290 nan 0.000 0.516 299 N N 1.239 119.953 118.700 0.024 0.000 2.441 299 N HA 0.309 5.047 4.740 -0.004 0.000 0.251 299 N C -0.135 175.380 175.510 0.009 0.000 1.242 299 N CA 0.166 53.229 53.050 0.021 0.000 0.898 299 N CB 0.225 38.730 38.487 0.031 0.000 1.100 299 N HN 0.191 nan 8.380 nan 0.000 0.443 300 Q N 2.276 122.087 119.800 0.018 0.000 2.303 300 Q HA 0.368 4.706 4.340 -0.004 0.000 0.257 300 Q C -0.498 175.594 176.000 0.154 0.000 0.941 300 Q CA -0.272 55.547 55.803 0.027 0.000 0.931 300 Q CB 1.579 30.248 28.738 -0.114 0.000 1.215 300 Q HN 0.443 nan 8.270 nan 0.000 0.437 301 I N 1.681 122.341 120.570 0.149 0.000 2.378 301 I HA 0.382 4.550 4.170 -0.004 0.000 0.291 301 I C 0.663 176.843 176.117 0.104 0.000 0.992 301 I CA -0.526 60.859 61.300 0.141 0.000 1.154 301 I CB 1.343 39.351 38.000 0.013 0.000 1.315 301 I HN 0.486 nan 8.210 nan 0.000 0.448 302 G N 6.789 115.607 108.800 0.030 0.000 2.332 302 G HA2 0.618 4.576 3.960 -0.004 0.000 0.310 302 G HA3 0.618 4.576 3.960 -0.004 0.000 0.310 302 G C -0.907 173.582 174.900 -0.685 0.000 1.123 302 G CA -0.304 44.517 45.100 -0.465 0.000 0.873 302 G HN 0.370 nan 8.290 nan 0.000 0.460 303 L N 2.133 122.654 121.223 -1.169 0.000 2.333 303 L HA 0.488 4.826 4.340 -0.004 0.000 0.280 303 L C -0.739 175.592 176.870 -0.899 0.000 1.004 303 L CA -0.745 53.476 54.840 -1.031 0.000 0.820 303 L CB 1.943 43.225 42.059 -1.296 0.000 1.247 303 L HN 0.490 nan 8.230 nan 0.000 0.416 304 F N 2.777 122.369 119.950 -0.597 0.000 2.375 304 F HA 0.632 5.157 4.527 -0.003 0.000 0.361 304 F C 0.046 175.835 175.800 -0.018 0.000 1.117 304 F CA -0.514 57.378 58.000 -0.180 0.000 1.037 304 F CB 1.507 40.376 39.000 -0.218 0.000 1.192 304 F HN 0.408 nan 8.300 nan 0.000 0.452 305 S N 6.506 122.018 115.700 -0.313 0.000 2.451 305 S HA 0.506 4.974 4.470 -0.004 0.000 0.301 305 S C -1.559 172.787 174.600 -0.422 0.000 1.116 305 S CA -0.291 57.776 58.200 -0.221 0.000 1.093 305 S CB 0.393 63.706 63.200 0.188 0.000 1.017 305 S HN 0.640 nan 8.310 nan 0.000 0.482 306 Y N 2.771 122.781 120.300 -0.482 0.000 2.446 306 Y HA 0.671 5.219 4.550 -0.004 0.000 0.345 306 Y C -0.047 175.715 175.900 -0.230 0.000 0.984 306 Y CA -0.494 57.385 58.100 -0.369 0.000 1.058 306 Y CB 1.794 40.128 38.460 -0.211 0.000 1.220 306 Y HN 0.752 nan 8.280 nan 0.000 0.455 307 G N 3.174 111.466 108.800 -0.847 0.000 2.666 307 G HA2 0.460 4.418 3.960 -0.004 0.000 0.303 307 G HA3 0.460 4.418 3.960 -0.004 0.000 0.303 307 G C -1.222 173.173 174.900 -0.841 0.000 1.412 307 G CA -0.770 43.983 45.100 -0.578 0.000 0.979 307 G HN 0.855 nan 8.290 nan 0.000 0.507 308 S N 0.828 116.242 115.700 -0.477 0.000 2.576 308 S HA 0.589 5.056 4.470 -0.004 0.000 0.272 308 S C 1.380 175.873 174.600 -0.179 0.000 1.352 308 S CA 0.668 58.745 58.200 -0.204 0.000 1.021 308 S CB 1.577 64.724 63.200 -0.089 0.000 0.887 308 S HN 2.321 nan 8.310 nan 0.000 0.542 309 G N 0.443 109.193 108.800 -0.084 0.000 2.541 309 G HA2 0.265 4.223 3.960 -0.004 0.000 0.201 309 G HA3 0.265 4.223 3.960 -0.004 0.000 0.201 309 G C -0.044 174.731 174.900 -0.208 0.000 1.026 309 G CA -0.109 44.898 45.100 -0.156 0.000 0.687 309 G HN 1.765 nan 8.290 nan 0.000 0.492 310 A N -0.526 122.189 122.820 -0.176 0.000 2.475 310 A HA 0.919 5.237 4.320 -0.004 0.000 0.301 310 A C -0.902 176.508 177.584 -0.290 0.000 1.059 310 A CA -0.115 51.773 52.037 -0.249 0.000 0.710 310 A CB 2.381 21.302 19.000 -0.132 0.000 1.288 310 A HN 1.324 nan 8.150 nan 0.000 0.408 311 V N -0.061 119.578 119.914 -0.459 0.000 2.962 311 V HA 0.918 5.036 4.120 -0.004 0.000 0.313 311 V C 0.097 175.868 176.094 -0.538 0.000 1.099 311 V CA 0.008 62.010 62.300 -0.497 0.000 0.971 311 V CB 1.877 33.276 31.823 -0.708 0.000 1.028 311 V HN 1.758 nan 8.190 nan 0.000 0.430 312 A N 2.501 125.110 122.820 -0.351 0.000 2.587 312 A HA 0.949 5.267 4.320 -0.004 0.000 0.293 312 A C -1.163 176.447 177.584 0.044 0.000 1.087 312 A CA -0.543 51.437 52.037 -0.095 0.000 0.692 312 A CB 2.233 21.386 19.000 0.254 0.000 1.291 312 A HN 0.868 nan 8.150 nan 0.000 0.407 313 E N 0.167 120.515 120.200 0.247 0.000 2.347 313 E HA 0.520 4.868 4.350 -0.004 0.000 0.285 313 E C -2.240 174.678 176.600 0.530 0.000 0.925 313 E CA -0.394 56.238 56.400 0.387 0.000 0.779 313 E CB 1.508 31.474 29.700 0.443 0.000 1.233 313 E HN 0.624 nan 8.360 nan 0.000 0.414 314 F N 6.076 126.246 119.950 0.367 0.000 2.482 314 F HA 0.702 5.227 4.527 -0.003 0.000 0.331 314 F C -1.489 174.476 175.800 0.274 0.000 1.115 314 F CA -0.504 57.641 58.000 0.242 0.000 0.955 314 F CB 0.740 39.803 39.000 0.105 0.000 1.136 314 F HN 0.435 nan 8.300 nan 0.000 0.452 315 F N 1.358 120.970 119.950 -0.564 0.000 2.685 315 F HA 0.797 5.322 4.527 -0.004 0.000 0.315 315 F C -1.382 174.153 175.800 -0.441 0.000 1.126 315 F CA -1.048 56.776 58.000 -0.293 0.000 0.950 315 F CB 1.154 40.112 39.000 -0.069 0.000 1.360 315 F HN 0.251 nan 8.300 nan 0.000 0.469 316 T N 0.359 114.937 114.554 0.041 0.000 2.912 316 T HA 0.800 5.148 4.350 -0.004 0.000 0.288 316 T C -0.328 174.455 174.700 0.138 0.000 1.030 316 T CA -0.576 61.552 62.100 0.047 0.000 1.020 316 T CB 1.637 70.648 68.868 0.238 0.000 1.056 316 T HN 1.101 nan 8.240 nan 0.000 0.480 317 G N 0.597 109.444 108.800 0.078 0.000 2.620 317 G HA2 0.627 4.585 3.960 -0.004 0.000 0.301 317 G HA3 0.627 4.585 3.960 -0.004 0.000 0.301 317 G C -1.692 173.238 174.900 0.049 0.000 1.347 317 G CA -0.554 44.599 45.100 0.088 0.000 0.971 317 G HN 0.675 nan 8.290 nan 0.000 0.488 318 E N 1.421 121.642 120.200 0.035 0.000 2.187 318 E HA 0.422 4.770 4.350 -0.004 0.000 0.268 318 E C -0.327 176.254 176.600 -0.032 0.000 0.896 318 E CA -0.688 55.716 56.400 0.007 0.000 0.766 318 E CB 1.441 31.152 29.700 0.019 0.000 1.142 318 E HN 0.355 nan 8.360 nan 0.000 0.408 319 L N 4.024 125.193 121.223 -0.090 0.000 2.462 319 L HA 0.133 4.471 4.340 -0.004 0.000 0.272 319 L C -0.181 176.664 176.870 -0.042 0.000 1.166 319 L CA -0.396 54.319 54.840 -0.209 0.000 0.880 319 L CB 0.732 42.541 42.059 -0.417 0.000 1.142 319 L HN 0.368 nan 8.230 nan 0.000 0.473 320 V N 3.440 123.369 119.914 0.024 0.000 2.607 320 V HA 0.274 4.392 4.120 -0.004 0.000 0.289 320 V C 0.800 177.031 176.094 0.229 0.000 1.053 320 V CA -0.758 61.610 62.300 0.113 0.000 0.996 320 V CB 1.463 33.344 31.823 0.097 0.000 0.995 320 V HN 0.908 nan 8.190 nan 0.000 0.476 321 A N 3.748 126.668 122.820 0.167 0.000 2.548 321 A HA 0.472 4.790 4.320 -0.004 0.000 0.247 321 A C 1.498 179.187 177.584 0.175 0.000 1.067 321 A CA 0.696 52.833 52.037 0.167 0.000 0.757 321 A CB -0.698 18.364 19.000 0.103 0.000 0.996 321 A HN 2.185 nan 8.150 nan 0.000 0.504 322 G N 1.497 110.390 108.800 0.156 0.000 2.175 322 G HA2 -0.360 3.598 3.960 -0.004 0.000 0.244 322 G HA3 -0.360 3.598 3.960 -0.004 0.000 0.244 322 G C 0.748 175.761 174.900 0.189 0.000 0.982 322 G CA 1.028 46.206 45.100 0.129 0.000 0.641 322 G HN 2.024 nan 8.290 nan 0.000 0.527 323 Y N 0.233 120.631 120.300 0.163 0.000 2.241 323 Y HA -0.071 4.477 4.550 -0.004 0.000 0.286 323 Y C 2.381 178.372 175.900 0.152 0.000 1.166 323 Y CA 2.111 60.322 58.100 0.184 0.000 1.203 323 Y CB -0.558 37.975 38.460 0.121 0.000 0.977 323 Y HN 0.398 nan 8.280 nan 0.000 0.529 324 Q N 0.657 119.986 119.800 -0.785 0.000 2.443 324 Q HA -0.147 4.191 4.340 -0.004 0.000 0.213 324 Q C 0.804 176.659 176.000 -0.242 0.000 0.982 324 Q CA 1.507 56.963 55.803 -0.579 0.000 0.894 324 Q CB -0.427 27.952 28.738 -0.598 0.000 0.947 324 Q HN 0.769 nan 8.270 nan 0.000 0.480 325 N N -0.787 117.786 118.700 -0.211 0.000 2.280 325 N HA 0.010 4.747 4.740 -0.004 0.000 0.192 325 N C -0.043 175.134 175.510 -0.554 0.000 1.109 325 N CA 0.104 52.944 53.050 -0.350 0.000 0.855 325 N CB 0.608 38.842 38.487 -0.421 0.000 0.974 325 N HN 0.204 nan 8.380 nan 0.000 0.482 326 H N 0.031 119.111 119.070 0.016 0.000 2.562 326 H HA 0.272 4.825 4.556 -0.004 0.000 0.249 326 H C -0.204 175.163 175.328 0.066 0.000 1.195 326 H CA -0.138 55.936 56.048 0.043 0.000 0.938 326 H CB 0.730 30.531 29.762 0.065 0.000 1.891 326 H HN 0.078 nan 8.280 nan 0.000 0.595 327 L N 0.323 121.604 121.223 0.096 0.000 2.421 327 L HA 0.350 4.687 4.340 -0.004 0.000 0.267 327 L C 0.696 177.570 176.870 0.007 0.000 1.036 327 L CA -0.766 54.140 54.840 0.110 0.000 0.829 327 L CB 1.027 43.170 42.059 0.141 0.000 1.437 327 L HN 0.020 nan 8.230 nan 0.000 0.488 328 Q N 0.216 119.979 119.800 -0.061 0.000 2.215 328 Q HA 0.116 4.454 4.340 -0.004 0.000 0.337 328 Q C 0.509 176.245 176.000 -0.439 0.000 0.887 328 Q CA -0.088 55.519 55.803 -0.327 0.000 1.134 328 Q CB 1.237 29.624 28.738 -0.584 0.000 1.303 328 Q HN 0.526 nan 8.270 nan 0.000 0.421 329 K N 1.491 121.835 120.400 -0.093 0.000 2.009 329 K HA -0.216 4.102 4.320 -0.004 0.000 0.210 329 K C 1.697 178.286 176.600 -0.017 0.000 1.049 329 K CA 1.757 58.075 56.287 0.052 0.000 0.929 329 K CB 0.311 32.881 32.500 0.117 0.000 0.714 329 K HN 0.253 nan 8.250 nan 0.000 0.440 330 E N -0.574 119.590 120.200 -0.059 0.000 2.085 330 E HA -0.183 4.164 4.350 -0.004 0.000 0.194 330 E C 1.651 178.195 176.600 -0.094 0.000 0.994 330 E CA 1.852 58.220 56.400 -0.053 0.000 0.801 330 E CB 0.023 29.691 29.700 -0.053 0.000 0.743 330 E HN 0.326 nan 8.360 nan 0.000 0.453 331 T N -0.589 113.852 114.554 -0.187 0.000 2.746 331 T HA -0.151 4.197 4.350 -0.004 0.000 0.267 331 T C 1.362 175.933 174.700 -0.215 0.000 1.039 331 T CA 1.642 63.614 62.100 -0.214 0.000 1.142 331 T CB -0.402 68.290 68.868 -0.294 0.000 0.866 331 T HN 0.418 nan 8.240 nan 0.000 0.444 332 H N -0.016 118.896 119.070 -0.263 0.000 2.326 332 H HA 0.032 4.585 4.556 -0.004 0.000 0.301 332 H C 2.169 177.368 175.328 -0.214 0.000 1.081 332 H CA 0.675 56.449 56.048 -0.458 0.000 1.334 332 H CB -0.103 29.350 29.762 -0.516 0.000 1.385 332 H HN 0.099 nan 8.280 nan 0.000 0.504 333 L N 0.689 121.946 121.223 0.057 0.000 2.042 333 L HA -0.178 4.160 4.340 -0.004 0.000 0.210 333 L C 2.656 179.532 176.870 0.009 0.000 1.076 333 L CA 1.603 56.486 54.840 0.072 0.000 0.749 333 L CB -0.686 41.426 42.059 0.089 0.000 0.893 333 L HN 0.303 nan 8.230 nan 0.000 0.432 334 A N -1.272 121.535 122.820 -0.020 0.000 1.902 334 A HA -0.187 4.131 4.320 -0.004 0.000 0.217 334 A C 2.221 179.777 177.584 -0.046 0.000 1.181 334 A CA 1.533 53.552 52.037 -0.029 0.000 0.623 334 A CB -0.763 18.217 19.000 -0.034 0.000 0.818 334 A HN 0.300 nan 8.150 nan 0.000 0.443 335 L N -0.348 120.828 121.223 -0.077 0.000 2.012 335 L HA -0.126 4.212 4.340 -0.004 0.000 0.210 335 L C 2.444 179.250 176.870 -0.108 0.000 1.073 335 L CA 1.641 56.411 54.840 -0.117 0.000 0.748 335 L CB -0.578 41.360 42.059 -0.203 0.000 0.891 335 L HN 0.415 nan 8.230 nan 0.000 0.431 336 L N -1.341 119.839 121.223 -0.071 0.000 2.072 336 L HA -0.145 4.193 4.340 -0.004 0.000 0.205 336 L C 2.036 178.843 176.870 -0.105 0.000 1.079 336 L CA 0.941 55.732 54.840 -0.082 0.000 0.752 336 L CB -0.606 41.438 42.059 -0.025 0.000 0.906 336 L HN 0.204 nan 8.230 nan 0.000 0.436 337 D N -0.127 120.241 120.400 -0.054 0.000 2.224 337 D HA -0.119 4.519 4.640 -0.004 0.000 0.205 337 D C 1.543 177.834 176.300 -0.015 0.000 0.965 337 D CA 0.988 54.965 54.000 -0.038 0.000 0.852 337 D CB -0.246 40.548 40.800 -0.009 0.000 0.947 337 D HN 0.387 nan 8.370 nan 0.000 0.494 338 N N 0.113 118.801 118.700 -0.020 0.000 2.398 338 N HA 0.038 4.775 4.740 -0.004 0.000 0.188 338 N C 0.195 175.707 175.510 0.002 0.000 1.122 338 N CA -0.184 52.862 53.050 -0.006 0.000 0.866 338 N CB 0.570 39.047 38.487 -0.017 0.000 0.970 338 N HN 0.033 nan 8.380 nan 0.000 0.462 339 R N 0.803 121.312 120.500 0.014 0.000 2.694 339 R HA 0.120 4.458 4.340 -0.004 0.000 0.268 339 R C -0.060 176.356 176.300 0.193 0.000 1.061 339 R CA 0.409 56.551 56.100 0.069 0.000 1.133 339 R CB 0.475 30.857 30.300 0.137 0.000 1.020 339 R HN -0.074 nan 8.270 nan 0.000 0.475 340 T N 1.903 116.519 114.554 0.103 0.000 2.806 340 T HA 0.069 4.416 4.350 -0.004 0.000 0.290 340 T C -0.055 174.656 174.700 0.018 0.000 0.966 340 T CA -0.474 61.689 62.100 0.105 0.000 1.060 340 T CB 0.995 69.924 68.868 0.102 0.000 0.927 340 T HN 0.432 nan 8.240 nan 0.000 0.485 341 E N 3.454 123.544 120.200 -0.183 0.000 2.338 341 E HA 0.307 4.655 4.350 -0.004 0.000 0.272 341 E C -0.802 175.641 176.600 -0.263 0.000 1.029 341 E CA -0.418 55.589 56.400 -0.655 0.000 0.872 341 E CB 0.527 29.921 29.700 -0.509 0.000 1.015 341 E HN 0.492 nan 8.360 nan 0.000 0.417 342 L N 3.185 124.255 121.223 -0.255 0.000 2.331 342 L HA 0.308 4.646 4.340 -0.004 0.000 0.275 342 L C 0.467 177.298 176.870 -0.066 0.000 1.022 342 L CA -0.833 53.965 54.840 -0.071 0.000 0.812 342 L CB 1.765 43.832 42.059 0.014 0.000 1.257 342 L HN 0.620 nan 8.230 nan 0.000 0.435 343 S N 1.488 117.180 115.700 -0.012 0.000 2.624 343 S HA 0.260 4.728 4.470 -0.004 0.000 0.263 343 S C 1.249 175.879 174.600 0.049 0.000 1.287 343 S CA -0.786 57.415 58.200 0.002 0.000 0.990 343 S CB 1.006 64.214 63.200 0.013 0.000 0.950 343 S HN 0.448 nan 8.310 nan 0.000 0.561 344 I N 0.970 121.573 120.570 0.055 0.000 2.361 344 I HA -0.126 4.041 4.170 -0.004 0.000 0.251 344 I C 2.755 178.972 176.117 0.167 0.000 1.133 344 I CA 1.626 63.007 61.300 0.135 0.000 1.413 344 I CB -2.316 35.737 38.000 0.089 0.000 1.073 344 I HN 0.860 nan 8.210 nan 0.000 0.424 345 A N 0.627 123.497 122.820 0.083 0.000 1.930 345 A HA -0.182 4.136 4.320 -0.004 0.000 0.217 345 A C 2.247 179.856 177.584 0.042 0.000 1.175 345 A CA 1.342 53.409 52.037 0.050 0.000 0.627 345 A CB -0.510 18.506 19.000 0.027 0.000 0.815 345 A HN 0.461 nan 8.150 nan 0.000 0.443 346 E N -1.626 118.605 120.200 0.052 0.000 2.106 346 E HA -0.173 4.175 4.350 -0.004 0.000 0.192 346 E C 1.828 178.459 176.600 0.051 0.000 0.984 346 E CA 1.297 57.715 56.400 0.030 0.000 0.806 346 E CB -0.305 29.407 29.700 0.021 0.000 0.750 346 E HN 0.824 nan 8.360 nan 0.000 0.458 347 Y N 2.199 122.488 120.300 -0.018 0.000 2.114 347 Y HA -0.185 4.363 4.550 -0.004 0.000 0.284 347 Y C 1.829 177.764 175.900 0.057 0.000 1.143 347 Y CA 1.708 59.814 58.100 0.010 0.000 1.135 347 Y CB -0.157 38.302 38.460 -0.002 0.000 0.980 347 Y HN -0.069 nan 8.280 nan 0.000 0.499 348 E N 0.411 120.433 120.200 -0.297 0.000 2.110 348 E HA -0.198 4.150 4.350 -0.004 0.000 0.193 348 E C 2.384 178.894 176.600 -0.150 0.000 0.988 348 E CA 0.996 57.176 56.400 -0.366 0.000 0.804 348 E CB -0.351 29.250 29.700 -0.164 0.000 0.745 348 E HN 0.612 nan 8.360 nan 0.000 0.458 349 A N 1.575 124.349 122.820 -0.076 0.000 1.877 349 A HA -0.195 4.123 4.320 -0.004 0.000 0.216 349 A C 2.161 179.721 177.584 -0.041 0.000 1.186 349 A CA 1.502 53.515 52.037 -0.040 0.000 0.620 349 A CB -0.511 18.472 19.000 -0.027 0.000 0.822 349 A HN 0.231 nan 8.150 nan 0.000 0.443 350 M N -1.948 117.619 119.600 -0.056 0.000 2.086 350 M HA -0.103 4.375 4.480 -0.004 0.000 0.261 350 M C 2.030 178.312 176.300 -0.030 0.000 1.067 350 M CA 2.105 57.370 55.300 -0.058 0.000 1.116 350 M CB -0.245 32.304 32.600 -0.084 0.000 1.348 350 M HN 0.444 nan 8.290 nan 0.000 0.407 351 F N 0.867 120.683 119.950 -0.224 0.000 2.134 351 F HA -0.103 4.422 4.527 -0.004 0.000 0.299 351 F C 2.185 177.924 175.800 -0.101 0.000 1.097 351 F CA 1.768 59.645 58.000 -0.204 0.000 1.264 351 F CB -0.497 38.210 39.000 -0.488 0.000 1.001 351 F HN 0.192 nan 8.300 nan 0.000 0.479 352 A N -0.486 122.441 122.820 0.179 0.000 2.066 352 A HA -0.087 4.231 4.320 -0.004 0.000 0.218 352 A C 1.170 178.767 177.584 0.022 0.000 1.157 352 A CA 0.207 52.329 52.037 0.141 0.000 0.670 352 A CB -0.833 18.232 19.000 0.107 0.000 0.804 352 A HN 0.455 nan 8.150 nan 0.000 0.453 353 E N 0.949 121.138 120.200 -0.019 0.000 2.465 353 E HA 0.157 4.505 4.350 -0.004 0.000 0.260 353 E C -0.583 175.983 176.600 -0.057 0.000 0.980 353 E CA 0.207 56.586 56.400 -0.035 0.000 0.927 353 E CB 0.380 30.056 29.700 -0.040 0.000 0.934 353 E HN 0.335 nan 8.360 nan 0.000 0.459 354 T N 3.827 118.353 114.554 -0.048 0.000 2.945 354 T HA 0.399 4.746 4.350 -0.004 0.000 0.286 354 T C -0.778 173.891 174.700 -0.053 0.000 1.025 354 T CA -0.704 61.360 62.100 -0.061 0.000 1.039 354 T CB 0.952 69.788 68.868 -0.055 0.000 1.068 354 T HN 0.327 nan 8.240 nan 0.000 0.497 355 L N 2.677 123.865 121.223 -0.058 0.000 2.295 355 L HA 0.437 4.775 4.340 -0.004 0.000 0.281 355 L C -0.620 176.222 176.870 -0.047 0.000 1.018 355 L CA -0.505 54.305 54.840 -0.050 0.000 0.841 355 L CB 0.832 42.860 42.059 -0.052 0.000 1.218 355 L HN 0.450 nan 8.230 nan 0.000 0.424 356 D N 2.869 123.245 120.400 -0.040 0.000 2.435 356 D HA 0.048 4.686 4.640 -0.004 0.000 0.230 356 D C 1.017 177.296 176.300 -0.036 0.000 1.215 356 D CA 0.221 54.199 54.000 -0.036 0.000 0.947 356 D CB 1.243 42.024 40.800 -0.030 0.000 1.048 356 D HN 0.647 nan 8.370 nan 0.000 0.512 357 T N 2.133 116.665 114.554 -0.037 0.000 2.977 357 T HA -0.129 4.219 4.350 -0.004 0.000 0.271 357 T C 0.733 175.414 174.700 -0.031 0.000 1.105 357 T CA 0.806 62.883 62.100 -0.037 0.000 1.116 357 T CB 0.091 68.938 68.868 -0.034 0.000 0.878 357 T HN 0.304 nan 8.240 nan 0.000 0.509 358 D N 0.368 120.751 120.400 -0.027 0.000 2.363 358 D HA 0.173 4.811 4.640 -0.004 0.000 0.226 358 D C 0.222 176.508 176.300 -0.023 0.000 1.020 358 D CA 0.362 54.348 54.000 -0.023 0.000 0.892 358 D CB 0.121 40.909 40.800 -0.020 0.000 0.900 358 D HN 0.448 nan 8.370 nan 0.000 0.531 359 I N 1.150 121.705 120.570 -0.026 0.000 2.354 359 I HA 0.139 4.306 4.170 -0.004 0.000 0.292 359 I C -0.209 175.891 176.117 -0.029 0.000 0.989 359 I CA -0.965 60.320 61.300 -0.025 0.000 1.188 359 I CB 1.605 39.590 38.000 -0.024 0.000 1.342 359 I HN -0.339 nan 8.210 nan 0.000 0.457 360 D N 7.243 127.627 120.400 -0.026 0.000 2.390 360 D HA 0.231 4.869 4.640 -0.004 0.000 0.249 360 D C -0.162 176.120 176.300 -0.029 0.000 1.144 360 D CA 0.258 54.240 54.000 -0.029 0.000 0.880 360 D CB 0.940 41.726 40.800 -0.025 0.000 1.182 360 D HN 0.537 nan 8.370 nan 0.000 0.451 361 Q N -0.168 119.611 119.800 -0.035 0.000 2.685 361 Q HA 0.553 4.891 4.340 -0.004 0.000 0.301 361 Q C -1.373 174.604 176.000 -0.038 0.000 0.924 361 Q CA -0.953 54.831 55.803 -0.033 0.000 0.755 361 Q CB 1.431 30.150 28.738 -0.032 0.000 1.470 361 Q HN 0.206 nan 8.270 nan 0.000 0.434 362 T N 0.808 115.343 114.554 -0.032 0.000 2.863 362 T HA 0.669 5.017 4.350 -0.004 0.000 0.285 362 T C -1.365 173.318 174.700 -0.029 0.000 1.009 362 T CA -0.410 61.670 62.100 -0.033 0.000 0.989 362 T CB 0.889 69.741 68.868 -0.025 0.000 1.004 362 T HN 0.377 nan 8.240 nan 0.000 0.455 363 L N 3.132 124.337 121.223 -0.031 0.000 2.342 363 L HA 0.659 4.996 4.340 -0.004 0.000 0.271 363 L C -0.296 176.570 176.870 -0.006 0.000 1.008 363 L CA -0.718 54.110 54.840 -0.020 0.000 0.818 363 L CB 1.974 44.017 42.059 -0.026 0.000 1.296 363 L HN 0.487 nan 8.230 nan 0.000 0.427 364 E N 1.605 121.809 120.200 0.007 0.000 2.171 364 E HA 0.661 5.009 4.350 -0.004 0.000 0.271 364 E C -1.349 175.276 176.600 0.042 0.000 0.916 364 E CA -0.405 56.007 56.400 0.020 0.000 0.774 364 E CB 1.529 31.241 29.700 0.020 0.000 1.128 364 E HN 0.386 nan 8.360 nan 0.000 0.403 365 D N 1.868 122.299 120.400 0.051 0.000 2.746 365 D HA 0.036 4.674 4.640 -0.004 0.000 0.211 365 D C -0.154 176.188 176.300 0.070 0.000 1.242 365 D CA -0.260 53.791 54.000 0.084 0.000 0.790 365 D CB 1.122 41.984 40.800 0.104 0.000 1.744 365 D HN 0.411 nan 8.370 nan 0.000 0.520 366 E N 1.239 121.487 120.200 0.079 0.000 2.208 366 E HA -0.046 4.301 4.350 -0.004 0.000 0.193 366 E C 0.895 177.524 176.600 0.049 0.000 0.988 366 E CA 0.086 56.518 56.400 0.053 0.000 0.828 366 E CB 0.324 30.055 29.700 0.052 0.000 0.763 366 E HN 0.269 nan 8.360 nan 0.000 0.478 367 L N 2.285 123.561 121.223 0.088 0.000 2.540 367 L HA -0.052 4.286 4.340 -0.004 0.000 0.276 367 L C 0.274 177.164 176.870 0.034 0.000 1.212 367 L CA 0.777 55.677 54.840 0.099 0.000 0.893 367 L CB 0.310 42.488 42.059 0.197 0.000 1.138 367 L HN -0.199 nan 8.230 nan 0.000 0.491 368 K N 4.296 124.670 120.400 -0.042 0.000 2.401 368 K HA -0.008 4.310 4.320 -0.004 0.000 0.278 368 K C -0.398 176.114 176.600 -0.146 0.000 1.018 368 K CA 0.061 56.208 56.287 -0.234 0.000 0.981 368 K CB 0.137 32.403 32.500 -0.389 0.000 0.933 368 K HN 0.619 nan 8.250 nan 0.000 0.477 369 Y N -0.612 119.694 120.300 0.011 0.000 4.841 369 Y HA -0.324 4.226 4.550 0.001 0.000 0.242 369 Y C 0.474 176.448 175.900 0.122 0.000 1.002 369 Y CA 0.856 58.968 58.100 0.019 0.000 2.011 369 Y CB -2.751 35.637 38.460 -0.119 0.000 1.554 369 Y HN 0.640 nan 8.280 nan 0.000 0.618 370 S N -0.026 115.805 115.700 0.219 0.000 2.614 370 S HA 0.588 5.056 4.470 -0.004 0.000 0.265 370 S C 0.336 175.063 174.600 0.212 0.000 1.303 370 S CA -0.867 57.454 58.200 0.201 0.000 1.000 370 S CB 1.329 64.611 63.200 0.138 0.000 0.935 370 S HN 0.248 nan 8.310 nan 0.000 0.551 371 I N 2.469 123.100 120.570 0.101 0.000 2.517 371 I HA 0.034 4.202 4.170 -0.004 0.000 0.285 371 I C 1.417 177.481 176.117 -0.089 0.000 1.106 371 I CA -0.122 61.105 61.300 -0.122 0.000 1.402 371 I CB 0.913 38.820 38.000 -0.154 0.000 1.399 371 I HN 0.948 nan 8.210 nan 0.000 0.535 372 S N 4.488 120.111 115.700 -0.127 0.000 2.483 372 S HA 0.496 4.964 4.470 -0.004 0.000 0.221 372 S C 0.540 175.090 174.600 -0.085 0.000 1.030 372 S CA 0.173 58.330 58.200 -0.072 0.000 0.925 372 S CB 0.500 63.673 63.200 -0.045 0.000 0.795 372 S HN 0.761 nan 8.310 nan 0.000 0.511 373 A N 0.280 123.022 122.820 -0.130 0.000 2.601 373 A HA 0.737 5.055 4.320 -0.004 0.000 0.291 373 A C -1.817 175.689 177.584 -0.132 0.000 1.075 373 A CA -0.834 51.139 52.037 -0.105 0.000 0.671 373 A CB 0.655 19.609 19.000 -0.076 0.000 1.277 373 A HN 0.328 nan 8.150 nan 0.000 0.417 374 I N 1.262 121.776 120.570 -0.094 0.000 2.478 374 I HA 0.328 4.496 4.170 -0.004 0.000 0.287 374 I C -1.268 174.812 176.117 -0.061 0.000 1.042 374 I CA -0.532 60.715 61.300 -0.088 0.000 1.067 374 I CB 2.186 40.139 38.000 -0.077 0.000 1.233 374 I HN 0.702 nan 8.210 nan 0.000 0.431 375 N N 5.527 124.194 118.700 -0.056 0.000 2.461 375 N HA 0.263 5.001 4.740 -0.004 0.000 0.284 375 N C -0.120 175.371 175.510 -0.032 0.000 1.049 375 N CA -0.686 52.341 53.050 -0.039 0.000 0.889 375 N CB 1.247 39.713 38.487 -0.035 0.000 1.365 375 N HN 0.600 nan 8.380 nan 0.000 0.499 376 N N 2.391 121.075 118.700 -0.026 0.000 2.725 376 N HA -0.305 4.433 4.740 -0.004 0.000 0.251 376 N C -0.206 175.291 175.510 -0.022 0.000 1.031 376 N CA 1.030 54.068 53.050 -0.021 0.000 0.720 376 N CB -0.631 37.846 38.487 -0.016 0.000 0.930 376 N HN 0.973 nan 8.380 nan 0.000 0.543 377 T N -6.204 108.333 114.554 -0.028 0.000 7.679 377 T HA -0.243 4.105 4.350 -0.004 0.000 0.300 377 T C 0.096 174.776 174.700 -0.034 0.000 2.098 377 T CA 1.362 63.444 62.100 -0.029 0.000 3.313 377 T CB -1.858 66.999 68.868 -0.019 0.000 1.898 377 T HN 0.226 nan 8.240 nan 0.000 1.144 378 V N 2.858 122.750 119.914 -0.036 0.000 2.530 378 V HA 0.472 4.590 4.120 -0.004 0.000 0.282 378 V C 1.065 177.110 176.094 -0.082 0.000 1.048 378 V CA -0.530 61.746 62.300 -0.040 0.000 0.997 378 V CB 1.023 32.830 31.823 -0.027 0.000 0.987 378 V HN 0.459 nan 8.190 nan 0.000 0.477 379 R N 2.890 123.322 120.500 -0.112 0.000 2.349 379 R HA 0.568 4.906 4.340 -0.004 0.000 0.299 379 R C -0.300 175.781 176.300 -0.365 0.000 1.027 379 R CA -0.248 55.686 56.100 -0.276 0.000 0.958 379 R CB 1.231 31.311 30.300 -0.368 0.000 1.047 379 R HN 0.670 nan 8.270 nan 0.000 0.468 380 S N 1.613 117.057 115.700 -0.428 0.000 2.537 380 S HA 0.485 4.953 4.470 -0.004 0.000 0.301 380 S C -1.267 173.033 174.600 -0.500 0.000 1.092 380 S CA -0.623 57.398 58.200 -0.298 0.000 1.048 380 S CB 0.803 63.923 63.200 -0.134 0.000 1.053 380 S HN 0.335 nan 8.310 nan 0.000 0.501 381 Y N 0.866 121.180 120.300 0.023 0.000 2.429 381 Y HA 0.495 5.042 4.550 -0.005 0.000 0.342 381 Y C 0.452 176.369 175.900 0.028 0.000 1.004 381 Y CA -1.019 57.106 58.100 0.042 0.000 1.075 381 Y CB 1.001 39.517 38.460 0.094 0.000 1.214 381 Y HN 0.526 nan 8.280 nan 0.000 0.455 382 R N 3.391 123.977 120.500 0.143 0.000 2.370 382 R HA 0.217 4.555 4.340 -0.004 0.000 0.309 382 R C -0.834 175.424 176.300 -0.070 0.000 1.059 382 R CA -0.116 56.000 56.100 0.026 0.000 0.981 382 R CB -0.064 30.240 30.300 0.006 0.000 0.972 382 R HN 0.926 nan 8.270 nan 0.000 0.437 383 N N 0.000 118.637 118.700 -0.105 0.000 1.763 383 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 383 N CA 0.000 52.898 53.050 -0.253 0.000 0.885 383 N CB 0.000 38.431 38.487 -0.094 0.000 1.341 383 N HN 0.000 nan 8.380 nan 0.000 0.667