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 3bdk_1_A DATA FIRST_RESID 19 DATA SEQUENCE SHMKMSFRWY GKKDPVTLEE IKAIPGMQGI VTAVYDVPVG QAWPLENILE DATA SEQUENCE LKKMVEEAGL EITVIESIPV HEDIKQGKPN RDALIENYKT SIRNVGAAGI DATA SEQUENCE PVVCYNFMPV FDWTRSDLHH PLPDGSTSLA FLKSDLAGVD PXXXXXXXXX DATA SEQUENCE XXXXXSKEEM KAIIENYRQN ISEEDLWANL EYFIKAILPT AEEAGVKMAI DATA SEQUENCE HPDDPPYGIF GLPRIITGQE AVERFLNLYD SEHNGITMCV GSYASDPKND DATA SEQUENCE VLAMTEYALK RNRINFMHTR NVTAGAWGFQ ETAHLSQAGD IDMNAVVKLL DATA SEQUENCE VDYDWQGSLR PDHGRRIWGD QTKTPGYGLY DRALGATYFN GLYEANMRAA DATA SEQUENCE GKTPDFGIKA KTV 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.690 174.600 0.151 0.000 1.055 19 S CA 0.000 58.266 58.200 0.110 0.000 1.107 19 S CB 0.000 63.269 63.200 0.116 0.000 0.593 20 H N 1.088 120.127 119.070 -0.050 0.000 2.581 20 H HA 0.540 5.133 4.556 0.062 0.000 0.308 20 H C -0.264 174.948 175.328 -0.193 0.000 1.040 20 H CA -0.816 55.190 56.048 -0.070 0.000 1.231 20 H CB 0.910 30.632 29.762 -0.067 0.000 1.396 20 H HN 0.513 nan 8.280 nan 0.000 0.467 21 M N 3.985 123.419 119.600 -0.277 0.000 2.188 21 M HA 0.259 4.776 4.480 0.062 0.000 0.357 21 M C -1.256 174.883 176.300 -0.268 0.000 1.204 21 M CA -0.358 54.726 55.300 -0.361 0.000 1.095 21 M CB 0.598 32.971 32.600 -0.378 0.000 1.604 21 M HN 0.606 nan 8.290 nan 0.000 0.464 22 K N 5.296 125.594 120.400 -0.171 0.000 2.404 22 K HA 0.328 4.686 4.320 0.062 0.000 0.257 22 K C -0.707 175.918 176.600 0.040 0.000 1.026 22 K CA -0.606 55.655 56.287 -0.043 0.000 0.951 22 K CB 1.209 33.694 32.500 -0.025 0.000 1.203 22 K HN 0.656 nan 8.250 nan 0.000 0.446 23 M N 2.186 121.834 119.600 0.081 0.000 2.261 23 M HA -0.046 4.471 4.480 0.062 0.000 0.350 23 M C -0.388 176.011 176.300 0.164 0.000 1.343 23 M CA 1.153 56.537 55.300 0.141 0.000 1.003 23 M CB 0.124 32.847 32.600 0.206 0.000 1.848 23 M HN 0.555 nan 8.290 nan 0.000 0.456 24 S N 2.728 118.551 115.700 0.206 0.000 2.806 24 S HA 0.844 5.351 4.470 0.062 0.000 0.306 24 S C -1.559 173.267 174.600 0.376 0.000 1.167 24 S CA -0.701 57.647 58.200 0.248 0.000 0.847 24 S CB 1.620 64.956 63.200 0.226 0.000 1.216 24 S HN 0.595 nan 8.310 nan 0.000 0.532 25 F N 0.829 120.859 119.950 0.133 0.000 2.660 25 F HA 0.362 4.922 4.527 0.055 0.000 0.320 25 F C -0.728 175.187 175.800 0.192 0.000 1.099 25 F CA -0.529 57.559 58.000 0.147 0.000 1.061 25 F CB 1.224 40.302 39.000 0.130 0.000 1.300 25 F HN 0.493 nan 8.300 nan 0.000 0.479 26 R N 3.452 123.972 120.500 0.033 0.000 2.389 26 R HA 0.277 4.654 4.340 0.062 0.000 0.295 26 R C -1.719 174.757 176.300 0.293 0.000 1.075 26 R CA -0.202 55.974 56.100 0.126 0.000 1.005 26 R CB 0.743 31.082 30.300 0.066 0.000 0.987 26 R HN 0.627 nan 8.270 nan 0.000 0.452 27 W N 5.228 126.561 121.300 0.056 0.000 2.683 27 W HA 0.257 4.927 4.660 0.017 0.000 0.329 27 W C -1.246 175.286 176.519 0.021 0.000 1.037 27 W CA -0.920 56.498 57.345 0.122 0.000 1.232 27 W CB 0.885 30.433 29.460 0.147 0.000 1.390 27 W HN 0.618 nan 8.180 nan 0.000 0.465 28 Y N 5.658 125.628 120.300 -0.549 0.000 2.547 28 Y HA 0.362 4.945 4.550 0.056 0.000 0.325 28 Y C 1.374 176.778 175.900 -0.827 0.000 1.165 28 Y CA 0.864 58.631 58.100 -0.555 0.000 1.300 28 Y CB -0.315 37.824 38.460 -0.536 0.000 1.126 28 Y HN 0.674 nan 8.280 nan 0.000 0.513 29 G N -0.006 107.943 108.800 -1.419 0.000 2.796 29 G HA2 -0.303 3.695 3.960 0.062 0.000 0.571 29 G HA3 -0.303 3.695 3.960 0.062 0.000 0.571 29 G C 0.778 174.896 174.900 -1.303 0.000 1.370 29 G CA -0.165 44.118 45.100 -1.362 0.000 0.856 29 G HN 0.269 nan 8.290 nan 0.000 0.538 30 K N 0.346 120.509 120.400 -0.395 0.000 2.207 30 K HA -0.283 4.075 4.320 0.062 0.000 0.208 30 K C 2.509 179.088 176.600 -0.035 0.000 1.046 30 K CA 2.483 58.801 56.287 0.050 0.000 0.929 30 K CB -0.266 32.286 32.500 0.086 0.000 0.720 30 K HN 0.639 nan 8.250 nan 0.000 0.463 31 K N -0.125 120.167 120.400 -0.181 0.000 2.432 31 K HA -0.015 4.343 4.320 0.062 0.000 0.196 31 K C 0.311 176.817 176.600 -0.156 0.000 1.038 31 K CA 0.442 56.643 56.287 -0.144 0.000 0.986 31 K CB 0.119 32.518 32.500 -0.167 0.000 0.782 31 K HN -0.067 nan 8.250 nan 0.000 0.485 32 D N 2.854 123.106 120.400 -0.246 0.000 2.401 32 D HA 0.028 4.705 4.640 0.062 0.000 0.254 32 D C -1.368 174.962 176.300 0.049 0.000 1.192 32 D CA -2.119 51.785 54.000 -0.159 0.000 0.885 32 D CB 1.401 41.988 40.800 -0.356 0.000 1.147 32 D HN 0.056 nan 8.370 nan 0.000 0.478 33 P HA -0.072 nan 4.420 nan 0.000 0.230 33 P C 0.232 177.603 177.300 0.119 0.000 1.158 33 P CA 0.196 63.334 63.100 0.062 0.000 0.769 33 P CB 0.345 32.054 31.700 0.016 0.000 0.807 34 V N 1.039 121.064 119.914 0.184 0.000 2.465 34 V HA 0.269 4.426 4.120 0.062 0.000 0.279 34 V C 0.991 177.342 176.094 0.428 0.000 1.045 34 V CA -0.213 62.248 62.300 0.269 0.000 0.938 34 V CB 1.168 33.193 31.823 0.337 0.000 0.986 34 V HN 0.159 nan 8.190 nan 0.000 0.467 35 T N 2.723 117.445 114.554 0.280 0.000 2.952 35 T HA 0.531 4.918 4.350 0.062 0.000 0.286 35 T C 0.788 175.467 174.700 -0.036 0.000 1.024 35 T CA -0.729 61.488 62.100 0.195 0.000 1.029 35 T CB 1.395 70.330 68.868 0.111 0.000 1.094 35 T HN 0.222 nan 8.240 nan 0.000 0.515 36 L N 1.129 122.182 121.223 -0.283 0.000 2.217 36 L HA 0.209 4.586 4.340 0.062 0.000 0.211 36 L C 3.284 180.049 176.870 -0.174 0.000 1.107 36 L CA 1.874 56.497 54.840 -0.361 0.000 0.783 36 L CB -1.721 40.008 42.059 -0.551 0.000 0.919 36 L HN 0.957 nan 8.230 nan 0.000 0.442 37 E N 1.085 121.222 120.200 -0.105 0.000 2.033 37 E HA -0.294 4.093 4.350 0.062 0.000 0.199 37 E C 2.030 178.605 176.600 -0.042 0.000 1.011 37 E CA 1.894 58.262 56.400 -0.055 0.000 0.815 37 E CB -0.934 nan 29.700 nan 0.000 0.755 37 E HN 0.732 nan 8.360 nan 0.000 0.451 38 E N -0.246 119.944 120.200 -0.017 0.000 2.077 38 E HA -0.079 4.308 4.350 0.062 0.000 0.193 38 E C 2.323 178.884 176.600 -0.065 0.000 0.989 38 E CA 1.220 57.620 56.400 0.000 0.000 0.800 38 E CB -0.241 29.493 29.700 0.056 0.000 0.746 38 E HN 0.622 nan 8.360 nan 0.000 0.452 39 I N 0.970 121.477 120.570 -0.104 0.000 2.286 39 I HA -0.205 4.003 4.170 0.062 0.000 0.245 39 I C 2.416 178.420 176.117 -0.187 0.000 1.104 39 I CA 0.791 61.963 61.300 -0.214 0.000 1.397 39 I CB -0.080 37.841 38.000 -0.132 0.000 1.072 39 I HN -0.026 nan 8.210 nan 0.000 0.417 40 K N 2.071 122.396 120.400 -0.124 0.000 2.209 40 K HA -0.087 4.271 4.320 0.062 0.000 0.204 40 K C 1.923 178.482 176.600 -0.068 0.000 1.048 40 K CA 1.625 57.861 56.287 -0.086 0.000 0.940 40 K CB -0.359 32.097 32.500 -0.074 0.000 0.729 40 K HN 0.261 nan 8.250 nan 0.000 0.451 41 A N 0.521 123.301 122.820 -0.066 0.000 2.067 41 A HA 0.061 4.419 4.320 0.062 0.000 0.219 41 A C 0.811 178.368 177.584 -0.045 0.000 1.158 41 A CA 0.489 52.502 52.037 -0.041 0.000 0.661 41 A CB -0.600 18.388 19.000 -0.019 0.000 0.801 41 A HN 0.301 nan 8.150 nan 0.000 0.452 42 I N 1.477 121.997 120.570 -0.083 0.000 2.598 42 I HA 0.098 4.305 4.170 0.062 0.000 0.284 42 I C -2.107 173.979 176.117 -0.051 0.000 1.140 42 I CA -1.771 59.482 61.300 -0.078 0.000 1.420 42 I CB 0.674 38.575 38.000 -0.165 0.000 1.387 42 I HN 0.057 nan 8.210 nan 0.000 0.553 43 P HA 0.004 nan 4.420 nan 0.000 0.266 43 P C 0.897 178.163 177.300 -0.057 0.000 1.193 43 P CA 0.486 63.550 63.100 -0.061 0.000 0.770 43 P CB 0.550 32.195 31.700 -0.091 0.000 0.836 44 G N 1.015 109.790 108.800 -0.040 0.000 2.205 44 G HA2 -0.338 3.659 3.960 0.062 0.000 0.269 44 G HA3 -0.338 3.659 3.960 0.062 0.000 0.269 44 G C 0.280 175.295 174.900 0.191 0.000 0.977 44 G CA 0.514 45.670 45.100 0.094 0.000 0.652 44 G HN 0.572 nan 8.290 nan 0.000 0.539 45 M N 1.307 120.960 119.600 0.088 0.000 2.217 45 M HA 0.464 4.981 4.480 0.062 0.000 0.352 45 M C 1.161 177.507 176.300 0.076 0.000 1.376 45 M CA 0.540 55.885 55.300 0.075 0.000 1.107 45 M CB 0.690 33.275 32.600 -0.025 0.000 1.723 45 M HN 0.346 nan 8.290 nan 0.000 0.461 46 Q N 3.300 123.160 119.800 0.099 0.000 2.652 46 Q HA 0.337 4.714 4.340 0.062 0.000 0.211 46 Q C 0.646 176.687 176.000 0.068 0.000 0.858 46 Q CA 0.308 56.159 55.803 0.080 0.000 0.895 46 Q CB 0.022 28.816 28.738 0.093 0.000 1.194 46 Q HN 0.853 nan 8.270 nan 0.000 0.645 47 G N 1.341 110.194 108.800 0.089 0.000 2.415 47 G HA2 0.469 4.466 3.960 0.062 0.000 0.269 47 G HA3 0.469 4.466 3.960 0.062 0.000 0.269 47 G C -0.900 174.072 174.900 0.120 0.000 1.209 47 G CA -0.345 44.806 45.100 0.085 0.000 0.835 47 G HN 0.120 nan 8.290 nan 0.000 0.534 48 I N 0.756 121.387 120.570 0.101 0.000 2.947 48 I HA 0.636 4.843 4.170 0.062 0.000 0.314 48 I C -0.698 175.501 176.117 0.136 0.000 1.028 48 I CA -0.897 60.493 61.300 0.150 0.000 1.077 48 I CB 2.291 40.358 38.000 0.112 0.000 1.274 48 I HN 0.222 nan 8.210 nan 0.000 0.485 49 V N 4.015 124.033 119.914 0.173 0.000 2.610 49 V HA 0.501 4.659 4.120 0.062 0.000 0.298 49 V C -0.457 175.697 176.094 0.100 0.000 1.067 49 V CA -0.234 62.130 62.300 0.108 0.000 0.894 49 V CB 1.609 33.513 31.823 0.135 0.000 1.015 49 V HN 0.866 nan 8.190 nan 0.000 0.432 50 T N 3.139 117.732 114.554 0.065 0.000 2.711 50 T HA 0.923 5.311 4.350 0.062 0.000 0.302 50 T C -1.334 173.362 174.700 -0.007 0.000 1.373 50 T CA 0.410 62.526 62.100 0.026 0.000 1.000 50 T CB 2.070 71.031 68.868 0.156 0.000 1.483 50 T HN 1.277 nan 8.240 nan 0.000 0.499 51 A N 0.572 123.330 122.820 -0.104 0.000 2.583 51 A HA 0.798 5.155 4.320 0.062 0.000 0.289 51 A C -1.236 176.029 177.584 -0.532 0.000 1.151 51 A CA -0.538 51.388 52.037 -0.185 0.000 0.695 51 A CB 1.177 20.063 19.000 -0.189 0.000 1.290 51 A HN 0.782 nan 8.150 nan 0.000 0.419 52 V N 0.282 119.665 119.914 -0.886 0.000 2.546 52 V HA 0.277 4.434 4.120 0.062 0.000 0.284 52 V C -0.301 175.220 176.094 -0.954 0.000 1.050 52 V CA 0.428 62.134 62.300 -0.990 0.000 0.981 52 V CB 0.779 31.714 31.823 -1.479 0.000 0.990 52 V HN 0.855 nan 8.190 nan 0.000 0.474 53 Y N 1.222 121.327 120.300 -0.325 0.000 2.527 53 Y HA 0.189 4.780 4.550 0.069 0.000 0.247 53 Y C 1.237 177.048 175.900 -0.148 0.000 1.138 53 Y CA -0.680 57.310 58.100 -0.184 0.000 1.228 53 Y CB 0.535 38.919 38.460 -0.128 0.000 1.252 53 Y HN 0.795 nan 8.280 nan 0.000 0.531 54 D N -0.698 119.644 120.400 -0.096 0.000 2.440 54 D HA 0.139 4.817 4.640 0.062 0.000 0.216 54 D C -0.060 176.186 176.300 -0.090 0.000 1.150 54 D CA 0.153 54.113 54.000 -0.067 0.000 0.832 54 D CB 0.200 40.961 40.800 -0.066 0.000 0.992 54 D HN 0.045 nan 8.370 nan 0.000 0.502 55 V N 1.069 120.902 119.914 -0.134 0.000 2.444 55 V HA 0.313 4.470 4.120 0.062 0.000 0.294 55 V C -1.641 174.477 176.094 0.041 0.000 1.022 55 V CA -1.676 60.584 62.300 -0.067 0.000 0.850 55 V CB 2.120 33.860 31.823 -0.138 0.000 0.992 55 V HN -0.279 nan 8.190 nan 0.000 0.426 56 P HA -0.149 nan 4.420 nan 0.000 0.217 56 P C 0.803 178.184 177.300 0.135 0.000 1.158 56 P CA 2.416 65.571 63.100 0.093 0.000 0.887 56 P CB 0.369 32.120 31.700 0.085 0.000 0.792 57 V N -4.383 115.645 119.914 0.190 0.000 5.746 57 V HA 0.042 4.199 4.120 0.062 0.000 0.109 57 V C 1.770 178.027 176.094 0.272 0.000 1.157 57 V CA 0.959 63.395 62.300 0.226 0.000 0.666 57 V CB -0.878 31.037 31.823 0.153 0.000 0.806 57 V HN 0.085 nan 8.190 nan 0.000 0.699 58 G N 0.222 109.197 108.800 0.291 0.000 2.403 58 G HA2 0.003 4.000 3.960 0.062 0.000 0.216 58 G HA3 0.003 4.000 3.960 0.062 0.000 0.216 58 G C 0.615 175.624 174.900 0.181 0.000 1.154 58 G CA 0.769 46.016 45.100 0.245 0.000 0.784 58 G HN 0.614 nan 8.290 nan 0.000 0.538 59 Q N 0.092 119.992 119.800 0.167 0.000 2.474 59 Q HA 0.473 4.850 4.340 0.062 0.000 0.256 59 Q C 0.525 176.645 176.000 0.200 0.000 1.048 59 Q CA -0.198 55.691 55.803 0.143 0.000 0.922 59 Q CB 0.789 29.594 28.738 0.111 0.000 1.288 59 Q HN 0.333 nan 8.270 nan 0.000 0.484 60 A N 1.198 124.111 122.820 0.155 0.000 2.466 60 A HA 0.096 4.454 4.320 0.062 0.000 0.238 60 A C -1.213 176.548 177.584 0.296 0.000 1.074 60 A CA -0.120 52.018 52.037 0.169 0.000 0.774 60 A CB 0.180 19.238 19.000 0.097 0.000 1.015 60 A HN 0.605 nan 8.150 nan 0.000 0.498 61 W N 2.224 123.484 121.300 -0.066 0.000 2.311 61 W HA 0.467 5.167 4.660 0.068 0.000 0.317 61 W C -2.361 174.124 176.519 -0.057 0.000 1.065 61 W CA -2.278 55.022 57.345 -0.075 0.000 1.364 61 W CB 0.482 29.872 29.460 -0.117 0.000 1.233 61 W HN 0.406 nan 8.180 nan 0.000 0.409 62 P HA 0.055 nan 4.420 nan 0.000 0.275 62 P C 1.242 178.558 177.300 0.026 0.000 1.227 62 P CA -0.272 62.851 63.100 0.037 0.000 0.781 62 P CB 1.149 32.848 31.700 -0.003 0.000 0.906 63 L N 1.583 122.823 121.223 0.028 0.000 2.042 63 L HA -0.244 4.134 4.340 0.062 0.000 0.210 63 L C 1.817 178.689 176.870 0.004 0.000 1.076 63 L CA 1.896 56.749 54.840 0.022 0.000 0.749 63 L CB -0.363 41.708 42.059 0.019 0.000 0.893 63 L HN 0.383 nan 8.230 nan 0.000 0.432 64 E N 0.209 120.407 120.200 -0.004 0.000 2.187 64 E HA -0.250 4.138 4.350 0.062 0.000 0.199 64 E C 1.740 178.323 176.600 -0.028 0.000 1.004 64 E CA 1.492 57.884 56.400 -0.012 0.000 0.813 64 E CB -0.278 29.414 29.700 -0.013 0.000 0.736 64 E HN 0.515 nan 8.360 nan 0.000 0.468 65 N N -0.932 117.735 118.700 -0.055 0.000 2.336 65 N HA 0.009 4.786 4.740 0.062 0.000 0.177 65 N C 1.708 177.161 175.510 -0.096 0.000 1.018 65 N CA 0.905 53.894 53.050 -0.102 0.000 0.878 65 N CB 0.010 38.380 38.487 -0.195 0.000 0.997 65 N HN 0.326 nan 8.380 nan 0.000 0.433 66 I N -1.241 119.293 120.570 -0.060 0.000 2.584 66 I HA 0.053 4.261 4.170 0.062 0.000 0.255 66 I C 1.487 177.609 176.117 0.009 0.000 1.145 66 I CA 1.007 62.295 61.300 -0.020 0.000 1.462 66 I CB -0.212 37.816 38.000 0.047 0.000 1.102 66 I HN -0.029 nan 8.210 nan 0.000 0.433 67 L N 1.391 122.618 121.223 0.008 0.000 2.017 67 L HA -0.186 4.191 4.340 0.062 0.000 0.208 67 L C 2.778 179.659 176.870 0.019 0.000 1.073 67 L CA 2.154 57.003 54.840 0.015 0.000 0.745 67 L CB -0.886 41.179 42.059 0.011 0.000 0.894 67 L HN 0.503 nan 8.230 nan 0.000 0.432 68 E N 0.361 120.568 120.200 0.012 0.000 2.333 68 E HA -0.200 4.188 4.350 0.062 0.000 0.198 68 E C 1.987 178.618 176.600 0.052 0.000 1.007 68 E CA 1.040 57.453 56.400 0.023 0.000 0.845 68 E CB -0.104 29.603 29.700 0.011 0.000 0.766 68 E HN 0.538 nan 8.360 nan 0.000 0.507 69 L N 0.215 121.474 121.223 0.059 0.000 2.298 69 L HA 0.094 4.472 4.340 0.062 0.000 0.209 69 L C 2.722 179.658 176.870 0.109 0.000 1.084 69 L CA 0.512 55.426 54.840 0.124 0.000 0.816 69 L CB -0.336 41.798 42.059 0.125 0.000 0.967 69 L HN 0.097 nan 8.230 nan 0.000 0.460 70 K N 1.276 121.715 120.400 0.065 0.000 2.148 70 K HA -0.206 4.152 4.320 0.062 0.000 0.204 70 K C 2.087 178.704 176.600 0.029 0.000 1.050 70 K CA 1.319 57.633 56.287 0.045 0.000 0.942 70 K CB 0.205 32.725 32.500 0.033 0.000 0.724 70 K HN 0.106 nan 8.250 nan 0.000 0.446 71 K N 0.328 120.746 120.400 0.029 0.000 2.116 71 K HA -0.020 4.338 4.320 0.062 0.000 0.203 71 K C 2.126 178.734 176.600 0.013 0.000 1.052 71 K CA 0.847 57.145 56.287 0.018 0.000 0.952 71 K CB 0.010 32.521 32.500 0.019 0.000 0.729 71 K HN 0.095 nan 8.250 nan 0.000 0.446 72 M N 0.184 119.803 119.600 0.032 0.000 2.279 72 M HA -0.137 4.381 4.480 0.062 0.000 0.264 72 M C 1.361 177.625 176.300 -0.060 0.000 1.062 72 M CA 1.082 56.394 55.300 0.021 0.000 1.099 72 M CB 0.367 33.032 32.600 0.108 0.000 1.394 72 M HN 0.017 nan 8.290 nan 0.000 0.426 73 V N -1.189 118.693 119.914 -0.053 0.000 2.795 73 V HA -0.097 4.061 4.120 0.062 0.000 0.243 73 V C 1.875 177.927 176.094 -0.070 0.000 1.069 73 V CA 1.232 63.467 62.300 -0.108 0.000 1.089 73 V CB -0.110 31.674 31.823 -0.065 0.000 0.756 73 V HN 0.354 nan 8.190 nan 0.000 0.471 74 E N 1.361 121.542 120.200 -0.032 0.000 2.153 74 E HA -0.257 4.131 4.350 0.062 0.000 0.194 74 E C 2.101 178.685 176.600 -0.027 0.000 0.988 74 E CA 1.680 58.066 56.400 -0.022 0.000 0.811 74 E CB -0.115 29.581 29.700 -0.008 0.000 0.746 74 E HN 0.833 nan 8.360 nan 0.000 0.466 75 E N -0.551 119.631 120.200 -0.031 0.000 2.204 75 E HA -0.109 4.278 4.350 0.062 0.000 0.194 75 E C 1.643 178.217 176.600 -0.043 0.000 0.989 75 E CA 1.011 57.393 56.400 -0.030 0.000 0.824 75 E CB -0.164 29.522 29.700 -0.024 0.000 0.756 75 E HN 0.227 nan 8.360 nan 0.000 0.477 76 A N 0.774 123.554 122.820 -0.068 0.000 2.238 76 A HA 0.392 4.749 4.320 0.062 0.000 0.208 76 A C 1.858 179.403 177.584 -0.066 0.000 1.177 76 A CA 0.548 52.534 52.037 -0.085 0.000 0.804 76 A CB -0.479 18.432 19.000 -0.148 0.000 0.823 76 A HN 0.527 nan 8.150 nan 0.000 0.482 77 G N -1.717 107.055 108.800 -0.046 0.000 2.176 77 G HA2 -0.204 3.794 3.960 0.062 0.000 0.253 77 G HA3 -0.204 3.794 3.960 0.062 0.000 0.253 77 G C 0.113 174.997 174.900 -0.026 0.000 0.979 77 G CA 0.473 45.555 45.100 -0.030 0.000 0.641 77 G HN 0.433 nan 8.290 nan 0.000 0.530 78 L N -0.466 120.733 121.223 -0.040 0.000 2.299 78 L HA 0.891 5.269 4.340 0.062 0.000 0.268 78 L C 0.188 177.047 176.870 -0.018 0.000 1.012 78 L CA -0.998 53.825 54.840 -0.029 0.000 0.816 78 L CB 1.969 43.998 42.059 -0.050 0.000 1.355 78 L HN 0.308 nan 8.230 nan 0.000 0.457 79 E N 0.654 120.854 120.200 0.001 0.000 2.331 79 E HA 0.360 4.747 4.350 0.062 0.000 0.275 79 E C -1.478 175.135 176.600 0.022 0.000 0.895 79 E CA -0.722 55.684 56.400 0.010 0.000 0.753 79 E CB 2.072 31.781 29.700 0.015 0.000 1.216 79 E HN 0.389 nan 8.360 nan 0.000 0.434 80 I N 4.035 124.618 120.570 0.022 0.000 2.452 80 I HA 0.043 4.251 4.170 0.062 0.000 0.287 80 I C 0.998 177.115 176.117 -0.001 0.000 1.079 80 I CA 0.199 61.513 61.300 0.023 0.000 1.387 80 I CB 0.901 38.919 38.000 0.029 0.000 1.404 80 I HN 0.712 nan 8.210 nan 0.000 0.522 81 T N 5.296 119.839 114.554 -0.017 0.000 2.990 81 T HA 0.268 4.655 4.350 0.062 0.000 0.250 81 T C 0.252 174.880 174.700 -0.120 0.000 1.041 81 T CA 0.258 62.328 62.100 -0.051 0.000 1.010 81 T CB 0.304 69.153 68.868 -0.031 0.000 1.003 81 T HN 0.379 nan 8.240 nan 0.000 0.499 82 V N 1.265 121.086 119.914 -0.154 0.000 3.098 82 V HA 0.436 4.594 4.120 0.062 0.000 0.294 82 V C -1.343 174.649 176.094 -0.170 0.000 1.351 82 V CA -1.163 60.969 62.300 -0.280 0.000 0.999 82 V CB 2.265 33.643 31.823 -0.741 0.000 1.104 82 V HN 0.187 nan 8.190 nan 0.000 0.438 83 I N 2.274 122.772 120.570 -0.120 0.000 2.339 83 I HA 0.392 4.599 4.170 0.062 0.000 0.290 83 I C 0.022 176.137 176.117 -0.003 0.000 0.994 83 I CA -0.412 60.874 61.300 -0.024 0.000 1.191 83 I CB 1.716 39.734 38.000 0.030 0.000 1.343 83 I HN 0.733 nan 8.210 nan 0.000 0.458 84 E N 5.809 126.028 120.200 0.032 0.000 1.861 84 E HA 0.250 4.638 4.350 0.062 0.000 0.263 84 E C -0.599 176.050 176.600 0.081 0.000 1.137 84 E CA 0.159 56.618 56.400 0.098 0.000 0.944 84 E CB 0.186 29.961 29.700 0.126 0.000 1.092 84 E HN 0.542 nan 8.360 nan 0.000 0.420 85 S N 3.109 118.869 115.700 0.100 0.000 3.225 85 S HA -0.118 4.390 4.470 0.062 0.000 0.812 85 S C -0.498 174.108 174.600 0.010 0.000 0.610 85 S CA -0.455 57.809 58.200 0.106 0.000 1.518 85 S CB -0.858 62.410 63.200 0.113 0.000 1.023 85 S HN 0.557 nan 8.310 nan 0.000 0.891 86 I N 6.516 126.983 120.570 -0.171 0.000 2.308 86 I HA 0.277 4.484 4.170 0.062 0.000 0.293 86 I C -1.729 174.422 176.117 0.056 0.000 1.078 86 I CA -1.917 59.093 61.300 -0.484 0.000 1.292 86 I CB 0.786 38.127 38.000 -1.099 0.000 1.423 86 I HN 0.297 nan 8.210 nan 0.000 0.493 87 P HA 0.071 nan 4.420 nan 0.000 0.275 87 P C -0.077 177.348 177.300 0.209 0.000 1.276 87 P CA -0.107 63.095 63.100 0.170 0.000 0.782 87 P CB 0.711 32.483 31.700 0.121 0.000 0.851 88 V N 5.111 125.086 119.914 0.102 0.000 2.617 88 V HA -0.090 4.067 4.120 0.062 0.000 0.304 88 V C 1.452 177.466 176.094 -0.134 0.000 1.040 88 V CA 0.260 62.458 62.300 -0.170 0.000 1.149 88 V CB -0.846 30.658 31.823 -0.531 0.000 0.914 88 V HN 0.646 nan 8.190 nan 0.000 0.487 89 H N 4.561 123.552 119.070 -0.132 0.000 2.790 89 H HA 0.070 4.663 4.556 0.062 0.000 0.358 89 H C 1.160 176.387 175.328 -0.168 0.000 1.103 89 H CA -0.171 55.820 56.048 -0.094 0.000 1.426 89 H CB 1.160 30.904 29.762 -0.030 0.000 1.424 89 H HN 0.732 nan 8.280 nan 0.000 0.599 90 E N 2.768 122.758 120.200 -0.349 0.000 2.097 90 E HA -0.175 4.213 4.350 0.062 0.000 0.196 90 E C 1.405 178.007 176.600 0.003 0.000 1.000 90 E CA 1.075 57.376 56.400 -0.166 0.000 0.804 90 E CB 0.041 29.625 29.700 -0.193 0.000 0.740 90 E HN 0.657 nan 8.360 nan 0.000 0.454 91 D N 0.284 120.864 120.400 0.300 0.000 2.178 91 D HA -0.116 4.562 4.640 0.062 0.000 0.201 91 D C 2.098 178.414 176.300 0.026 0.000 0.980 91 D CA 0.622 54.695 54.000 0.122 0.000 0.842 91 D CB -0.164 40.673 40.800 0.062 0.000 0.948 91 D HN 0.261 nan 8.370 nan 0.000 0.472 92 I N 0.701 121.286 120.570 0.025 0.000 2.233 92 I HA -0.202 4.005 4.170 0.062 0.000 0.243 92 I C 2.321 178.404 176.117 -0.058 0.000 1.093 92 I CA 0.906 62.199 61.300 -0.012 0.000 1.380 92 I CB -0.060 37.898 38.000 -0.070 0.000 1.067 92 I HN -0.135 nan 8.210 nan 0.000 0.413 93 K N 0.500 120.741 120.400 -0.266 0.000 2.103 93 K HA -0.226 4.132 4.320 0.062 0.000 0.207 93 K C 2.036 178.629 176.600 -0.011 0.000 1.048 93 K CA 1.449 57.509 56.287 -0.379 0.000 0.930 93 K CB -0.132 32.076 32.500 -0.487 0.000 0.716 93 K HN 0.368 nan 8.250 nan 0.000 0.444 94 Q N -0.699 119.059 119.800 -0.070 0.000 2.451 94 Q HA 0.034 4.411 4.340 0.062 0.000 0.206 94 Q C 0.569 176.522 176.000 -0.079 0.000 0.947 94 Q CA 0.420 56.132 55.803 -0.153 0.000 0.937 94 Q CB 0.604 29.166 28.738 -0.294 0.000 1.025 94 Q HN 0.508 nan 8.270 nan 0.000 0.511 95 G N 2.007 110.789 108.800 -0.029 0.000 2.249 95 G HA2 -0.318 3.679 3.960 0.062 0.000 0.273 95 G HA3 -0.318 3.679 3.960 0.062 0.000 0.273 95 G C -0.345 174.495 174.900 -0.099 0.000 1.036 95 G CA 0.320 45.382 45.100 -0.064 0.000 0.824 95 G HN 0.219 nan 8.290 nan 0.000 0.504 96 K N -0.251 120.101 120.400 -0.081 0.000 2.168 96 K HA 0.325 4.683 4.320 0.062 0.000 0.258 96 K C -1.200 175.357 176.600 -0.070 0.000 1.010 96 K CA -1.406 54.835 56.287 -0.077 0.000 0.929 96 K CB 0.996 33.455 32.500 -0.069 0.000 0.998 96 K HN -0.029 nan 8.250 nan 0.000 0.479 97 P HA -0.167 nan 4.420 nan 0.000 0.217 97 P C 0.288 177.571 177.300 -0.029 0.000 1.150 97 P CA 1.139 64.210 63.100 -0.049 0.000 0.832 97 P CB -0.059 31.619 31.700 -0.037 0.000 0.787 98 N N 1.143 119.824 118.700 -0.032 0.000 2.735 98 N HA -0.156 4.621 4.740 0.062 0.000 0.200 98 N C 1.309 176.802 175.510 -0.029 0.000 1.383 98 N CA 0.425 53.456 53.050 -0.032 0.000 0.939 98 N CB -0.535 37.920 38.487 -0.053 0.000 1.074 98 N HN 0.366 nan 8.380 nan 0.000 0.449 99 R N -0.070 120.428 120.500 -0.003 0.000 2.127 99 R HA 0.029 4.407 4.340 0.062 0.000 0.217 99 R C 0.786 177.142 176.300 0.093 0.000 1.074 99 R CA 0.532 56.654 56.100 0.036 0.000 0.991 99 R CB -0.223 30.111 30.300 0.056 0.000 0.895 99 R HN -0.055 nan 8.270 nan 0.000 0.450 100 D N 1.704 122.170 120.400 0.109 0.000 2.133 100 D HA -0.145 4.533 4.640 0.062 0.000 0.195 100 D C 1.965 178.313 176.300 0.080 0.000 0.997 100 D CA 1.964 56.040 54.000 0.127 0.000 0.840 100 D CB -0.171 40.696 40.800 0.112 0.000 0.947 100 D HN 0.422 nan 8.370 nan 0.000 0.452 101 A N 0.486 123.335 122.820 0.048 0.000 1.877 101 A HA -0.128 4.230 4.320 0.062 0.000 0.216 101 A C 2.468 180.078 177.584 0.043 0.000 1.186 101 A CA 0.956 53.013 52.037 0.033 0.000 0.620 101 A CB -0.782 18.225 19.000 0.010 0.000 0.822 101 A HN 0.219 nan 8.150 nan 0.000 0.443 102 L N -0.501 120.741 121.223 0.030 0.000 2.046 102 L HA -0.188 4.189 4.340 0.062 0.000 0.208 102 L C 2.445 179.397 176.870 0.137 0.000 1.077 102 L CA 1.382 56.251 54.840 0.048 0.000 0.747 102 L CB -0.543 41.499 42.059 -0.028 0.000 0.896 102 L HN 0.359 nan 8.230 nan 0.000 0.432 103 I N -0.741 119.918 120.570 0.147 0.000 2.264 103 I HA -0.243 3.964 4.170 0.062 0.000 0.248 103 I C 2.610 178.805 176.117 0.131 0.000 1.111 103 I CA 0.833 62.236 61.300 0.173 0.000 1.382 103 I CB -0.322 37.772 38.000 0.156 0.000 1.060 103 I HN 0.289 nan 8.210 nan 0.000 0.418 104 E N 1.117 121.371 120.200 0.088 0.000 2.021 104 E HA -0.244 4.144 4.350 0.062 0.000 0.200 104 E C 1.844 178.485 176.600 0.069 0.000 1.015 104 E CA 1.658 58.094 56.400 0.059 0.000 0.824 104 E CB -0.731 28.994 29.700 0.043 0.000 0.762 104 E HN 0.579 nan 8.360 nan 0.000 0.454 105 N N -0.583 118.166 118.700 0.083 0.000 2.192 105 N HA -0.208 4.569 4.740 0.062 0.000 0.188 105 N C 1.812 177.361 175.510 0.066 0.000 1.013 105 N CA 0.902 54.000 53.050 0.079 0.000 0.863 105 N CB -0.222 38.320 38.487 0.093 0.000 0.990 105 N HN 0.138 nan 8.380 nan 0.000 0.430 106 Y N 1.819 122.110 120.300 -0.014 0.000 2.263 106 Y HA -0.046 4.542 4.550 0.063 0.000 0.292 106 Y C 1.962 177.800 175.900 -0.103 0.000 1.130 106 Y CA 1.114 59.175 58.100 -0.066 0.000 1.179 106 Y CB 0.185 38.660 38.460 0.025 0.000 0.998 106 Y HN -0.100 nan 8.280 nan 0.000 0.532 107 K N -0.512 119.942 120.400 0.089 0.000 2.020 107 K HA -0.212 4.146 4.320 0.062 0.000 0.212 107 K C 1.968 178.539 176.600 -0.048 0.000 1.050 107 K CA 2.346 58.633 56.287 0.000 0.000 0.929 107 K CB -1.092 31.404 32.500 -0.006 0.000 0.714 107 K HN 0.477 nan 8.250 nan 0.000 0.443 108 T N -0.516 114.017 114.554 -0.036 0.000 2.821 108 T HA -0.053 4.334 4.350 0.062 0.000 0.267 108 T C 2.240 176.903 174.700 -0.061 0.000 1.046 108 T CA 1.401 63.481 62.100 -0.033 0.000 1.139 108 T CB -0.322 68.547 68.868 0.001 0.000 0.871 108 T HN 0.009 nan 8.240 nan 0.000 0.454 109 S N 1.892 117.512 115.700 -0.134 0.000 2.380 109 S HA -0.103 4.405 4.470 0.062 0.000 0.229 109 S C 1.995 176.463 174.600 -0.220 0.000 1.043 109 S CA 1.511 59.572 58.200 -0.231 0.000 1.038 109 S CB -0.514 62.287 63.200 -0.665 0.000 0.872 109 S HN 0.478 nan 8.310 nan 0.000 0.456 110 I N 1.113 121.546 120.570 -0.228 0.000 2.315 110 I HA -0.091 4.116 4.170 0.062 0.000 0.248 110 I C 2.408 178.477 176.117 -0.080 0.000 1.117 110 I CA 1.307 62.513 61.300 -0.156 0.000 1.404 110 I CB -1.143 36.785 38.000 -0.120 0.000 1.071 110 I HN 0.255 nan 8.210 nan 0.000 0.419 111 R N 0.794 121.258 120.500 -0.060 0.000 2.055 111 R HA -0.060 4.318 4.340 0.062 0.000 0.226 111 R C 2.165 178.458 176.300 -0.012 0.000 1.135 111 R CA 1.018 57.100 56.100 -0.029 0.000 0.959 111 R CB -0.234 30.052 30.300 -0.024 0.000 0.854 111 R HN 0.322 nan 8.270 nan 0.000 0.431 112 N N 0.423 119.121 118.700 -0.002 0.000 2.091 112 N HA -0.171 4.606 4.740 0.062 0.000 0.193 112 N C 1.754 177.280 175.510 0.028 0.000 1.021 112 N CA 1.245 54.308 53.050 0.022 0.000 0.862 112 N CB -0.361 38.157 38.487 0.051 0.000 1.018 112 N HN 0.028 nan 8.380 nan 0.000 0.429 113 V N 0.245 120.168 119.914 0.016 0.000 2.453 113 V HA -0.072 4.086 4.120 0.062 0.000 0.247 113 V C 2.342 178.440 176.094 0.007 0.000 1.048 113 V CA 1.849 64.160 62.300 0.019 0.000 1.049 113 V CB -1.040 30.779 31.823 -0.007 0.000 0.672 113 V HN 0.358 nan 8.190 nan 0.000 0.457 114 G N -0.184 108.614 108.800 -0.003 0.000 2.448 114 G HA2 -0.127 3.871 3.960 0.062 0.000 0.219 114 G HA3 -0.127 3.871 3.960 0.062 0.000 0.219 114 G C 1.231 176.136 174.900 0.008 0.000 1.127 114 G CA 0.677 45.779 45.100 0.004 0.000 0.766 114 G HN 0.623 nan 8.290 nan 0.000 0.552 115 A N -0.102 122.723 122.820 0.008 0.000 2.543 115 A HA 0.681 5.039 4.320 0.062 0.000 0.258 115 A C 1.356 178.948 177.584 0.014 0.000 1.391 115 A CA 0.956 52.999 52.037 0.011 0.000 1.066 115 A CB -0.461 18.545 19.000 0.011 0.000 0.972 115 A HN 1.021 nan 8.150 nan 0.000 0.560 116 A N -2.620 120.208 122.820 0.014 0.000 2.584 116 A HA 0.469 4.826 4.320 0.062 0.000 0.220 116 A C 1.491 179.083 177.584 0.012 0.000 1.182 116 A CA 0.763 52.809 52.037 0.016 0.000 1.043 116 A CB -0.616 18.398 19.000 0.024 0.000 1.164 116 A HN 1.935 nan 8.150 nan 0.000 0.506 117 G N 0.391 109.196 108.800 0.009 0.000 2.328 117 G HA2 -0.281 3.717 3.960 0.062 0.000 0.256 117 G HA3 -0.281 3.717 3.960 0.062 0.000 0.256 117 G C 0.329 175.229 174.900 -0.000 0.000 1.014 117 G CA 0.342 45.445 45.100 0.006 0.000 0.620 117 G HN 0.854 nan 8.290 nan 0.000 0.530 118 I N 2.828 123.398 120.570 0.000 0.000 2.769 118 I HA 0.117 4.324 4.170 0.062 0.000 0.285 118 I C -0.788 175.316 176.117 -0.021 0.000 1.173 118 I CA -0.643 60.651 61.300 -0.010 0.000 1.389 118 I CB 0.692 38.691 38.000 -0.001 0.000 1.404 118 I HN 0.044 nan 8.210 nan 0.000 0.544 119 P HA 0.140 nan 4.420 nan 0.000 0.261 119 P C -0.096 177.170 177.300 -0.055 0.000 1.268 119 P CA 0.376 63.450 63.100 -0.043 0.000 0.833 119 P CB 0.575 32.243 31.700 -0.054 0.000 1.231 120 V N -0.243 119.633 119.914 -0.065 0.000 2.808 120 V HA 0.327 4.485 4.120 0.062 0.000 0.308 120 V C -0.684 175.378 176.094 -0.053 0.000 1.099 120 V CA -0.806 61.459 62.300 -0.059 0.000 0.920 120 V CB 3.165 34.926 31.823 -0.102 0.000 1.014 120 V HN -0.370 nan 8.190 nan 0.000 0.425 121 V N 3.310 123.238 119.914 0.023 0.000 2.409 121 V HA 0.342 4.500 4.120 0.062 0.000 0.290 121 V C 0.052 176.291 176.094 0.240 0.000 1.017 121 V CA -0.518 61.821 62.300 0.064 0.000 0.841 121 V CB 1.536 33.366 31.823 0.012 0.000 1.003 121 V HN 1.063 nan 8.190 nan 0.000 0.426 122 C N 6.914 126.352 119.300 0.230 0.000 2.520 122 C HA 0.866 5.364 4.460 0.062 0.000 0.376 122 C C -0.386 174.855 174.990 0.418 0.000 1.268 122 C CA -0.071 59.151 59.018 0.339 0.000 2.414 122 C CB -0.039 27.925 27.740 0.374 0.000 2.521 122 C HN 1.022 nan 8.230 nan 0.000 0.618 123 Y N 2.620 123.017 120.300 0.162 0.000 2.717 123 Y HA 0.482 5.068 4.550 0.061 0.000 0.345 123 Y C -1.076 174.900 175.900 0.126 0.000 1.187 123 Y CA -0.945 57.242 58.100 0.145 0.000 1.128 123 Y CB 0.133 38.728 38.460 0.225 0.000 1.360 123 Y HN 0.822 nan 8.280 nan 0.000 0.467 124 N N 0.511 119.206 118.700 -0.009 0.000 2.531 124 N HA 0.617 5.395 4.740 0.062 0.000 0.290 124 N C -2.000 173.538 175.510 0.047 0.000 1.257 124 N CA -0.890 52.103 53.050 -0.095 0.000 0.863 124 N CB 1.962 40.415 38.487 -0.058 0.000 1.320 124 N HN 0.759 nan 8.380 nan 0.000 0.538 125 F N -0.101 119.750 119.950 -0.164 0.000 2.593 125 F HA 0.459 5.023 4.527 0.063 0.000 0.336 125 F C -0.877 174.811 175.800 -0.187 0.000 1.491 125 F CA -0.481 57.428 58.000 -0.153 0.000 1.114 125 F CB 0.480 39.405 39.000 -0.125 0.000 1.468 125 F HN 0.417 nan 8.300 nan 0.000 0.579 126 M N 3.942 123.426 119.600 -0.193 0.000 2.085 126 M HA 0.437 4.954 4.480 0.062 0.000 0.309 126 M C -2.585 173.533 176.300 -0.303 0.000 0.947 126 M CA -2.015 53.166 55.300 -0.198 0.000 0.918 126 M CB 1.520 34.041 32.600 -0.132 0.000 1.504 126 M HN -0.017 nan 8.290 nan 0.000 0.420 127 P HA -0.002 nan 4.420 nan 0.000 0.263 127 P C 0.466 177.446 177.300 -0.533 0.000 1.175 127 P CA 0.287 62.937 63.100 -0.750 0.000 0.761 127 P CB 0.538 31.400 31.700 -1.397 0.000 0.794 128 V N 0.745 120.378 119.914 -0.469 0.000 0.609 128 V HA -0.339 3.818 4.120 0.062 0.000 0.092 128 V C 0.767 176.441 176.094 -0.700 0.000 1.683 128 V CA 1.811 63.733 62.300 -0.631 0.000 3.346 128 V CB -2.311 28.975 31.823 -0.896 0.000 0.626 128 V HN 0.418 nan 8.190 nan 0.000 0.642 129 F N 1.221 121.062 119.950 -0.181 0.000 2.541 129 F HA 0.695 5.258 4.527 0.061 0.000 0.331 129 F C 0.972 176.650 175.800 -0.203 0.000 1.057 129 F CA -0.504 57.364 58.000 -0.220 0.000 0.975 129 F CB 0.544 39.401 39.000 -0.239 0.000 1.246 129 F HN 0.026 nan 8.300 nan 0.000 0.484 130 D N 0.109 120.494 120.400 -0.026 0.000 2.360 130 D HA 0.037 4.714 4.640 0.062 0.000 0.210 130 D C -0.384 176.034 176.300 0.198 0.000 1.047 130 D CA 0.866 54.894 54.000 0.046 0.000 0.854 130 D CB 0.441 41.307 40.800 0.110 0.000 0.936 130 D HN 0.502 nan 8.370 nan 0.000 0.514 131 W N -0.756 120.580 121.300 0.060 0.000 2.986 131 W HA 0.420 5.116 4.660 0.060 0.000 0.345 131 W C -1.757 174.747 176.519 -0.026 0.000 1.191 131 W CA -0.734 56.610 57.345 -0.001 0.000 1.170 131 W CB 0.304 29.780 29.460 0.026 0.000 1.438 131 W HN -0.430 nan 8.180 nan 0.000 0.567 132 T N 3.028 117.724 114.554 0.237 0.000 2.991 132 T HA 0.518 4.905 4.350 0.062 0.000 0.303 132 T C -0.649 174.285 174.700 0.390 0.000 1.015 132 T CA -0.693 61.459 62.100 0.085 0.000 1.007 132 T CB 2.007 70.819 68.868 -0.093 0.000 1.034 132 T HN 0.290 nan 8.240 nan 0.000 0.446 133 R N 1.131 121.887 120.500 0.427 0.000 2.807 133 R HA 0.585 4.962 4.340 0.062 0.000 0.276 133 R C 1.170 177.556 176.300 0.144 0.000 0.979 133 R CA -0.860 55.431 56.100 0.318 0.000 0.928 133 R CB 1.579 32.041 30.300 0.270 0.000 1.191 133 R HN 0.700 nan 8.270 nan 0.000 0.471 134 S N -0.586 115.095 115.700 -0.032 0.000 2.486 134 S HA 0.029 4.537 4.470 0.062 0.000 0.220 134 S C 0.086 174.643 174.600 -0.073 0.000 1.011 134 S CA 0.520 58.646 58.200 -0.123 0.000 0.921 134 S CB 0.234 63.253 63.200 -0.302 0.000 0.785 134 S HN 0.534 nan 8.310 nan 0.000 0.517 135 D N -0.196 120.166 120.400 -0.063 0.000 2.804 135 D HA 0.268 4.946 4.640 0.062 0.000 0.209 135 D C -0.329 175.945 176.300 -0.045 0.000 1.314 135 D CA -0.356 53.623 54.000 -0.034 0.000 0.894 135 D CB 1.090 41.868 40.800 -0.037 0.000 1.615 135 D HN 0.182 nan 8.370 nan 0.000 0.571 136 L N 3.118 124.278 121.223 -0.106 0.000 2.769 136 L HA 0.318 4.695 4.340 0.062 0.000 0.240 136 L C 0.213 176.701 176.870 -0.636 0.000 1.163 136 L CA -0.016 54.643 54.840 -0.300 0.000 0.962 136 L CB 0.154 42.021 42.059 -0.319 0.000 1.258 136 L HN 0.355 nan 8.230 nan 0.000 0.513 137 H N -1.796 117.317 119.070 0.072 0.000 2.946 137 H HA 0.223 4.815 4.556 0.060 0.000 0.217 137 H C -0.957 174.424 175.328 0.089 0.000 1.393 137 H CA -0.506 55.578 56.048 0.060 0.000 1.306 137 H CB 0.174 29.960 29.762 0.040 0.000 2.062 137 H HN 0.073 nan 8.280 nan 0.000 0.520 138 H N 2.506 121.606 119.070 0.050 0.000 2.646 138 H HA 0.235 4.828 4.556 0.062 0.000 0.325 138 H C -2.339 173.006 175.328 0.028 0.000 1.075 138 H CA -1.569 54.496 56.048 0.028 0.000 1.421 138 H CB 1.003 30.767 29.762 0.004 0.000 1.461 138 H HN 0.174 nan 8.280 nan 0.000 0.525 139 P HA 0.037 nan 4.420 nan 0.000 0.268 139 P C -0.505 176.720 177.300 -0.124 0.000 1.204 139 P CA 0.141 63.143 63.100 -0.163 0.000 0.768 139 P CB 0.684 32.265 31.700 -0.199 0.000 0.842 140 L N 5.634 126.827 121.223 -0.050 0.000 2.334 140 L HA 0.389 4.766 4.340 0.062 0.000 0.270 140 L C -1.184 175.665 176.870 -0.035 0.000 1.018 140 L CA -2.124 52.700 54.840 -0.027 0.000 0.811 140 L CB 1.212 43.268 42.059 -0.006 0.000 1.271 140 L HN 0.251 nan 8.230 nan 0.000 0.443 141 P HA -0.200 nan 4.420 nan 0.000 0.217 141 P C 0.464 177.754 177.300 -0.017 0.000 1.148 141 P CA 1.207 64.291 63.100 -0.025 0.000 0.834 141 P CB 0.005 31.694 31.700 -0.018 0.000 0.783 142 D N -2.410 117.984 120.400 -0.010 0.000 2.349 142 D HA 0.093 4.770 4.640 0.062 0.000 0.224 142 D C 1.437 177.739 176.300 0.005 0.000 1.029 142 D CA 0.659 54.659 54.000 -0.000 0.000 0.879 142 D CB -0.817 39.986 40.800 0.005 0.000 0.906 142 D HN 0.251 nan 8.370 nan 0.000 0.528 143 G N 0.016 108.812 108.800 -0.005 0.000 2.217 143 G HA2 -0.313 3.684 3.960 0.062 0.000 0.246 143 G HA3 -0.313 3.684 3.960 0.062 0.000 0.246 143 G C 0.574 175.476 174.900 0.004 0.000 0.990 143 G CA 0.468 45.566 45.100 -0.002 0.000 0.627 143 G HN 0.859 nan 8.290 nan 0.000 0.522 144 S N 0.043 115.746 115.700 0.004 0.000 2.606 144 S HA 0.655 5.163 4.470 0.062 0.000 0.257 144 S C 0.345 174.948 174.600 0.005 0.000 1.327 144 S CA 1.039 59.239 58.200 0.001 0.000 0.984 144 S CB 1.510 64.696 63.200 -0.022 0.000 0.941 144 S HN 1.882 nan 8.310 nan 0.000 0.576 145 T N -2.057 112.510 114.554 0.022 0.000 2.906 145 T HA 0.768 5.156 4.350 0.062 0.000 0.295 145 T C -0.501 174.231 174.700 0.053 0.000 1.061 145 T CA -0.278 61.853 62.100 0.052 0.000 1.000 145 T CB 1.382 70.314 68.868 0.106 0.000 1.103 145 T HN 1.533 nan 8.240 nan 0.000 0.486 146 S N 1.283 117.022 115.700 0.064 0.000 2.625 146 S HA 0.653 5.160 4.470 0.062 0.000 0.271 146 S C -0.938 173.677 174.600 0.025 0.000 1.161 146 S CA -1.251 56.965 58.200 0.028 0.000 0.820 146 S CB 0.666 63.871 63.200 0.009 0.000 1.137 146 S HN 0.890 nan 8.310 nan 0.000 0.470 147 L N 1.434 122.632 121.223 -0.041 0.000 2.416 147 L HA 0.664 5.042 4.340 0.062 0.000 0.272 147 L C 0.417 177.252 176.870 -0.058 0.000 1.161 147 L CA -0.255 54.539 54.840 -0.075 0.000 0.845 147 L CB 0.447 42.413 42.059 -0.155 0.000 1.119 147 L HN 0.960 nan 8.230 nan 0.000 0.464 148 A N 3.155 125.910 122.820 -0.108 0.000 2.486 148 A HA 0.656 5.013 4.320 0.062 0.000 0.300 148 A C -1.434 175.968 177.584 -0.302 0.000 1.048 148 A CA -0.420 51.487 52.037 -0.216 0.000 0.696 148 A CB 1.413 20.239 19.000 -0.291 0.000 1.278 148 A HN 0.548 nan 8.150 nan 0.000 0.405 149 F N 2.825 122.308 119.950 -0.777 0.000 2.332 149 F HA 0.653 5.217 4.527 0.061 0.000 0.368 149 F C -1.397 174.092 175.800 -0.518 0.000 1.110 149 F CA -0.878 56.682 58.000 -0.733 0.000 1.087 149 F CB 0.898 39.176 39.000 -1.203 0.000 1.235 149 F HN 0.302 nan 8.300 nan 0.000 0.470 150 L N 7.603 128.427 121.223 -0.664 0.000 2.295 150 L HA 0.375 4.752 4.340 0.062 0.000 0.281 150 L C 1.127 177.661 176.870 -0.561 0.000 1.018 150 L CA -0.245 54.363 54.840 -0.387 0.000 0.841 150 L CB 1.305 43.237 42.059 -0.211 0.000 1.218 150 L HN 0.613 nan 8.230 nan 0.000 0.424 151 K N 0.981 121.107 120.400 -0.457 0.000 2.015 151 K HA -0.216 4.141 4.320 0.062 0.000 0.220 151 K C 1.777 178.234 176.600 -0.238 0.000 1.055 151 K CA 2.183 58.248 56.287 -0.369 0.000 0.951 151 K CB -0.098 32.347 32.500 -0.093 0.000 0.725 151 K HN 0.604 nan 8.250 nan 0.000 0.449 152 S N 1.191 116.820 115.700 -0.118 0.000 2.440 152 S HA -0.144 4.364 4.470 0.062 0.000 0.238 152 S C 1.079 175.626 174.600 -0.088 0.000 1.010 152 S CA 1.634 59.791 58.200 -0.072 0.000 0.972 152 S CB -0.261 62.921 63.200 -0.029 0.000 0.774 152 S HN 0.299 nan 8.310 nan 0.000 0.501 153 D N 0.355 120.672 120.400 -0.138 0.000 2.333 153 D HA 0.096 4.773 4.640 0.062 0.000 0.208 153 D C 0.944 177.176 176.300 -0.113 0.000 0.984 153 D CA 0.305 54.235 54.000 -0.116 0.000 0.873 153 D CB -0.004 40.717 40.800 -0.132 0.000 0.935 153 D HN 0.183 nan 8.370 nan 0.000 0.521 154 L N 0.092 121.210 121.223 -0.174 0.000 2.628 154 L HA 0.380 4.757 4.340 0.062 0.000 0.229 154 L C 1.787 178.669 176.870 0.019 0.000 1.137 154 L CA -0.041 54.748 54.840 -0.085 0.000 0.909 154 L CB -0.677 41.254 42.059 -0.213 0.000 1.137 154 L HN -0.093 nan 8.230 nan 0.000 0.470 155 A N -0.265 122.547 122.820 -0.014 0.000 1.855 155 A HA -0.033 4.324 4.320 0.062 0.000 0.215 155 A C 2.366 179.987 177.584 0.061 0.000 1.191 155 A CA 1.518 53.570 52.037 0.026 0.000 0.613 155 A CB -1.075 17.925 19.000 -0.001 0.000 0.829 155 A HN 0.397 nan 8.150 nan 0.000 0.442 156 G N -0.046 108.776 108.800 0.036 0.000 2.469 156 G HA2 -0.034 3.963 3.960 0.062 0.000 0.219 156 G HA3 -0.034 3.963 3.960 0.062 0.000 0.219 156 G C 0.946 175.875 174.900 0.048 0.000 1.150 156 G CA 1.269 46.389 45.100 0.034 0.000 0.763 156 G HN 1.184 nan 8.290 nan 0.000 0.561 157 V N -0.406 119.553 119.914 0.075 0.000 2.655 157 V HA 0.434 4.591 4.120 0.062 0.000 0.300 157 V C -0.543 175.537 176.094 -0.024 0.000 1.044 157 V CA -0.893 61.429 62.300 0.037 0.000 1.095 157 V CB 1.449 33.300 31.823 0.047 0.000 0.952 157 V HN 0.158 nan 8.190 nan 0.000 0.485 158 D N 5.616 125.953 120.400 -0.104 0.000 2.280 158 D HA 0.637 5.315 4.640 0.062 0.000 0.236 158 D C -1.684 174.450 176.300 -0.277 0.000 1.082 158 D CA -1.319 52.580 54.000 -0.167 0.000 0.834 158 D CB 1.436 42.189 40.800 -0.079 0.000 1.100 158 D HN 0.695 nan 8.370 nan 0.000 0.486 175 K N -0.387 119.997 120.400 -0.027 0.000 2.703 175 K HA 0.523 4.881 4.320 0.062 0.000 0.196 175 K C 1.510 178.092 176.600 -0.029 0.000 1.457 175 K CA 1.369 57.640 56.287 -0.027 0.000 1.115 175 K CB -0.651 31.837 32.500 -0.020 0.000 1.661 175 K HN 0.703 nan 8.250 nan 0.000 0.552 176 E N 1.206 121.391 120.200 -0.025 0.000 2.274 176 E HA -0.109 4.279 4.350 0.062 0.000 0.194 176 E C 1.805 178.387 176.600 -0.029 0.000 0.996 176 E CA 1.722 58.107 56.400 -0.024 0.000 0.840 176 E CB 0.200 29.888 29.700 -0.019 0.000 0.772 176 E HN 0.673 nan 8.360 nan 0.000 0.491 177 E N -0.617 119.563 120.200 -0.033 0.000 2.028 177 E HA -0.149 4.238 4.350 0.062 0.000 0.190 177 E C 1.879 178.447 176.600 -0.052 0.000 0.984 177 E CA 1.153 57.529 56.400 -0.039 0.000 0.800 177 E CB -0.037 29.641 29.700 -0.037 0.000 0.758 177 E HN 0.275 nan 8.360 nan 0.000 0.448 178 M N 1.000 120.563 119.600 -0.063 0.000 2.106 178 M HA -0.211 4.307 4.480 0.062 0.000 0.259 178 M C 2.341 178.601 176.300 -0.066 0.000 1.068 178 M CA 1.572 56.821 55.300 -0.085 0.000 1.100 178 M CB -0.935 31.602 32.600 -0.104 0.000 1.351 178 M HN 0.061 nan 8.290 nan 0.000 0.404 179 K N 0.343 120.714 120.400 -0.049 0.000 2.034 179 K HA -0.199 4.158 4.320 0.062 0.000 0.214 179 K C 1.841 178.423 176.600 -0.031 0.000 1.051 179 K CA 2.229 58.493 56.287 -0.037 0.000 0.931 179 K CB -0.201 32.281 32.500 -0.031 0.000 0.715 179 K HN 0.277 nan 8.250 nan 0.000 0.446 180 A N 0.443 123.242 122.820 -0.035 0.000 2.066 180 A HA -0.024 4.333 4.320 0.062 0.000 0.218 180 A C 2.026 179.581 177.584 -0.050 0.000 1.157 180 A CA 1.102 53.117 52.037 -0.037 0.000 0.670 180 A CB -0.425 18.552 19.000 -0.038 0.000 0.804 180 A HN 0.400 nan 8.150 nan 0.000 0.453 181 I N -0.718 119.820 120.570 -0.053 0.000 2.353 181 I HA -0.200 4.008 4.170 0.062 0.000 0.248 181 I C 2.162 178.291 176.117 0.020 0.000 1.119 181 I CA 1.036 62.299 61.300 -0.061 0.000 1.417 181 I CB -0.174 37.790 38.000 -0.061 0.000 1.078 181 I HN 0.280 nan 8.210 nan 0.000 0.421 182 I N 0.461 121.047 120.570 0.027 0.000 2.233 182 I HA -0.234 3.973 4.170 0.062 0.000 0.243 182 I C 2.440 178.601 176.117 0.074 0.000 1.093 182 I CA 1.298 62.643 61.300 0.074 0.000 1.380 182 I CB -0.361 37.651 38.000 0.021 0.000 1.067 182 I HN 0.177 nan 8.210 nan 0.000 0.413 183 E N 0.614 120.829 120.200 0.025 0.000 2.070 183 E HA -0.305 4.082 4.350 0.062 0.000 0.197 183 E C 1.808 178.413 176.600 0.009 0.000 1.004 183 E CA 1.808 58.218 56.400 0.016 0.000 0.805 183 E CB -0.424 29.274 29.700 -0.003 0.000 0.744 183 E HN 0.437 nan 8.360 nan 0.000 0.451 184 N N 0.284 118.963 118.700 -0.035 0.000 2.043 184 N HA -0.201 4.576 4.740 0.062 0.000 0.193 184 N C 1.669 177.135 175.510 -0.073 0.000 1.037 184 N CA 1.481 54.474 53.050 -0.094 0.000 0.851 184 N CB -0.355 38.017 38.487 -0.192 0.000 1.027 184 N HN 0.215 nan 8.380 nan 0.000 0.422 185 Y N 0.507 120.791 120.300 -0.027 0.000 2.128 185 Y HA -0.173 4.415 4.550 0.062 0.000 0.284 185 Y C 2.628 178.531 175.900 0.005 0.000 1.154 185 Y CA 1.437 59.526 58.100 -0.018 0.000 1.149 185 Y CB -0.066 38.374 38.460 -0.033 0.000 0.976 185 Y HN 0.087 nan 8.280 nan 0.000 0.505 186 R N -0.081 120.528 120.500 0.182 0.000 2.082 186 R HA -0.217 4.161 4.340 0.062 0.000 0.234 186 R C 2.198 178.550 176.300 0.085 0.000 1.136 186 R CA 2.092 58.264 56.100 0.120 0.000 0.935 186 R CB -0.442 29.916 30.300 0.097 0.000 0.842 186 R HN 0.481 nan 8.270 nan 0.000 0.430 187 Q N -0.595 119.241 119.800 0.059 0.000 2.163 187 Q HA -0.014 4.363 4.340 0.062 0.000 0.198 187 Q C 1.185 177.204 176.000 0.032 0.000 0.954 187 Q CA 1.241 57.067 55.803 0.039 0.000 0.851 187 Q CB 0.181 28.933 28.738 0.022 0.000 0.928 187 Q HN 0.460 nan 8.270 nan 0.000 0.459 188 N N -0.655 118.059 118.700 0.023 0.000 2.397 188 N HA 0.123 4.900 4.740 0.062 0.000 0.190 188 N C -0.327 175.195 175.510 0.020 0.000 1.099 188 N CA -0.038 53.016 53.050 0.008 0.000 0.876 188 N CB 1.065 39.538 38.487 -0.023 0.000 1.143 188 N HN -0.001 nan 8.380 nan 0.000 0.468 189 I N 2.123 122.719 120.570 0.044 0.000 2.307 189 I HA 0.246 4.453 4.170 0.062 0.000 0.289 189 I C 0.375 176.568 176.117 0.126 0.000 1.021 189 I CA -0.361 60.990 61.300 0.085 0.000 1.224 189 I CB 0.540 38.610 38.000 0.117 0.000 1.376 189 I HN 0.038 nan 8.210 nan 0.000 0.470 190 S N 4.453 120.216 115.700 0.106 0.000 2.730 190 S HA 0.396 4.903 4.470 0.062 0.000 0.284 190 S C 0.926 175.600 174.600 0.124 0.000 1.153 190 S CA -0.690 57.575 58.200 0.108 0.000 0.995 190 S CB 1.932 65.189 63.200 0.094 0.000 1.058 190 S HN 0.582 nan 8.310 nan 0.000 0.552 191 E N 0.693 120.969 120.200 0.127 0.000 2.049 191 E HA -0.190 4.198 4.350 0.062 0.000 0.198 191 E C 1.845 178.596 176.600 0.250 0.000 1.007 191 E CA 1.469 57.957 56.400 0.147 0.000 0.809 191 E CB -0.192 29.619 29.700 0.185 0.000 0.749 191 E HN 0.622 nan 8.360 nan 0.000 0.450 192 E N 0.977 121.347 120.200 0.283 0.000 2.118 192 E HA -0.196 4.192 4.350 0.062 0.000 0.195 192 E C 1.732 178.479 176.600 0.245 0.000 0.992 192 E CA 0.998 57.581 56.400 0.305 0.000 0.804 192 E CB -0.255 29.554 29.700 0.181 0.000 0.741 192 E HN 0.283 nan 8.360 nan 0.000 0.458 193 D N 0.498 121.002 120.400 0.173 0.000 2.123 193 D HA -0.150 4.527 4.640 0.062 0.000 0.196 193 D C 2.041 178.440 176.300 0.165 0.000 0.992 193 D CA 0.590 54.675 54.000 0.141 0.000 0.833 193 D CB -0.273 40.590 40.800 0.105 0.000 0.954 193 D HN 0.100 nan 8.370 nan 0.000 0.455 194 L N -0.791 120.529 121.223 0.161 0.000 2.156 194 L HA -0.001 4.377 4.340 0.062 0.000 0.208 194 L C 1.930 178.845 176.870 0.074 0.000 1.095 194 L CA 1.175 56.105 54.840 0.151 0.000 0.770 194 L CB -0.387 41.725 42.059 0.088 0.000 0.914 194 L HN 0.089 nan 8.230 nan 0.000 0.439 195 W N -0.580 120.773 121.300 0.089 0.000 2.333 195 W HA -0.234 4.464 4.660 0.063 0.000 0.316 195 W C 2.576 179.117 176.519 0.037 0.000 1.215 195 W CA 1.588 58.959 57.345 0.043 0.000 1.278 195 W CB -0.520 28.968 29.460 0.047 0.000 1.154 195 W HN 0.220 nan 8.180 nan 0.000 0.486 196 A N 0.579 123.579 122.820 0.300 0.000 1.908 196 A HA -0.262 4.095 4.320 0.062 0.000 0.218 196 A C 1.747 179.449 177.584 0.198 0.000 1.181 196 A CA 2.150 54.313 52.037 0.210 0.000 0.627 196 A CB -0.973 18.121 19.000 0.156 0.000 0.818 196 A HN 0.336 nan 8.150 nan 0.000 0.445 197 N N -0.374 118.441 118.700 0.190 0.000 2.166 197 N HA -0.117 4.660 4.740 0.062 0.000 0.186 197 N C 1.512 177.180 175.510 0.264 0.000 1.019 197 N CA 1.418 54.611 53.050 0.239 0.000 0.856 197 N CB -0.515 38.149 38.487 0.295 0.000 0.993 197 N HN 0.467 nan 8.380 nan 0.000 0.426 198 L N 1.417 122.618 121.223 -0.038 0.000 2.044 198 L HA 0.018 4.395 4.340 0.062 0.000 0.205 198 L C 2.100 178.993 176.870 0.038 0.000 1.075 198 L CA 1.641 56.225 54.840 -0.426 0.000 0.747 198 L CB -0.658 40.935 42.059 -0.777 0.000 0.903 198 L HN 0.131 nan 8.230 nan 0.000 0.435 199 E N -1.422 118.856 120.200 0.129 0.000 2.085 199 E HA -0.324 4.063 4.350 0.062 0.000 0.194 199 E C 2.205 178.898 176.600 0.155 0.000 0.994 199 E CA 1.723 58.206 56.400 0.139 0.000 0.801 199 E CB -0.385 29.408 29.700 0.155 0.000 0.743 199 E HN 0.625 nan 8.360 nan 0.000 0.453 200 Y N 0.129 120.487 120.300 0.096 0.000 2.128 200 Y HA -0.297 4.290 4.550 0.062 0.000 0.284 200 Y C 2.033 177.997 175.900 0.107 0.000 1.154 200 Y CA 2.249 60.407 58.100 0.096 0.000 1.149 200 Y CB -0.550 37.981 38.460 0.118 0.000 0.976 200 Y HN 0.168 nan 8.280 nan 0.000 0.505 201 F N -0.246 119.803 119.950 0.164 0.000 2.134 201 F HA -0.258 4.306 4.527 0.062 0.000 0.299 201 F C 1.992 177.739 175.800 -0.088 0.000 1.097 201 F CA 1.396 59.427 58.000 0.052 0.000 1.264 201 F CB -0.331 38.764 39.000 0.159 0.000 1.001 201 F HN 0.007 nan 8.300 nan 0.000 0.479 202 I N 1.847 122.359 120.570 -0.098 0.000 2.113 202 I HA -0.294 3.914 4.170 0.062 0.000 0.238 202 I C 2.407 178.307 176.117 -0.361 0.000 1.070 202 I CA 2.007 63.148 61.300 -0.266 0.000 1.332 202 I CB -1.523 36.396 38.000 -0.135 0.000 1.044 202 I HN 0.286 nan 8.210 nan 0.000 0.402 203 K N 1.408 121.688 120.400 -0.199 0.000 2.283 203 K HA -0.025 4.333 4.320 0.062 0.000 0.202 203 K C 2.037 178.497 176.600 -0.234 0.000 1.048 203 K CA 1.268 57.472 56.287 -0.138 0.000 0.948 203 K CB -0.351 32.158 32.500 0.016 0.000 0.742 203 K HN 0.193 nan 8.250 nan 0.000 0.458 204 A N 2.686 125.310 122.820 -0.327 0.000 1.855 204 A HA -0.084 4.273 4.320 0.062 0.000 0.215 204 A C 2.276 179.659 177.584 -0.334 0.000 1.191 204 A CA 1.595 53.429 52.037 -0.338 0.000 0.613 204 A CB -0.569 18.207 19.000 -0.373 0.000 0.829 204 A HN 0.558 nan 8.150 nan 0.000 0.442 205 I N -4.117 116.172 120.570 -0.467 0.000 3.427 205 I HA 0.124 4.332 4.170 0.062 0.000 0.288 205 I C 1.760 177.647 176.117 -0.382 0.000 1.249 205 I CA 0.213 61.253 61.300 -0.434 0.000 1.421 205 I CB -0.037 37.593 38.000 -0.617 0.000 1.086 205 I HN 0.066 nan 8.210 nan 0.000 0.448 206 L N 2.159 123.070 121.223 -0.520 0.000 2.005 206 L HA -0.002 4.375 4.340 0.062 0.000 0.207 206 L C 0.151 176.821 176.870 -0.333 0.000 1.072 206 L CA 2.406 56.889 54.840 -0.596 0.000 0.744 206 L CB -2.356 38.846 42.059 -1.427 0.000 0.895 206 L HN 0.247 nan 8.230 nan 0.000 0.433 207 P HA -0.148 nan 4.420 nan 0.000 0.215 207 P C 1.512 178.755 177.300 -0.095 0.000 1.153 207 P CA 1.596 64.653 63.100 -0.072 0.000 0.853 207 P CB -0.255 31.431 31.700 -0.024 0.000 0.788 208 T N 0.028 114.511 114.554 -0.118 0.000 2.737 208 T HA -0.146 4.241 4.350 0.062 0.000 0.269 208 T C 2.022 176.673 174.700 -0.081 0.000 1.040 208 T CA 1.933 63.976 62.100 -0.095 0.000 1.142 208 T CB -0.674 68.129 68.868 -0.108 0.000 0.861 208 T HN 0.172 nan 8.240 nan 0.000 0.456 209 A N 1.135 123.898 122.820 -0.094 0.000 1.943 209 A HA 0.096 4.453 4.320 0.062 0.000 0.213 209 A C 2.131 179.727 177.584 0.020 0.000 1.181 209 A CA 0.734 52.751 52.037 -0.034 0.000 0.653 209 A CB -0.237 18.743 19.000 -0.034 0.000 0.833 209 A HN 0.494 nan 8.150 nan 0.000 0.451 210 E N 0.160 120.310 120.200 -0.083 0.000 2.204 210 E HA -0.198 4.189 4.350 0.062 0.000 0.194 210 E C 1.893 178.422 176.600 -0.119 0.000 0.989 210 E CA 1.141 57.391 56.400 -0.251 0.000 0.824 210 E CB -0.097 29.407 29.700 -0.327 0.000 0.756 210 E HN 0.897 nan 8.360 nan 0.000 0.477 211 E N 0.602 120.760 120.200 -0.070 0.000 2.274 211 E HA -0.088 4.299 4.350 0.062 0.000 0.194 211 E C 1.488 178.077 176.600 -0.019 0.000 0.996 211 E CA 0.983 57.358 56.400 -0.043 0.000 0.840 211 E CB 0.089 29.764 29.700 -0.042 0.000 0.772 211 E HN 0.160 nan 8.360 nan 0.000 0.491 212 A N 0.135 122.952 122.820 -0.005 0.000 2.390 212 A HA 0.481 4.838 4.320 0.062 0.000 0.232 212 A C 1.749 179.357 177.584 0.040 0.000 1.233 212 A CA 0.542 52.584 52.037 0.009 0.000 0.907 212 A CB 0.084 19.081 19.000 -0.005 0.000 0.967 212 A HN 0.484 nan 8.150 nan 0.000 0.512 213 G N -0.918 107.932 108.800 0.083 0.000 2.328 213 G HA2 -0.268 3.729 3.960 0.062 0.000 0.256 213 G HA3 -0.268 3.729 3.960 0.062 0.000 0.256 213 G C 0.413 175.407 174.900 0.157 0.000 1.014 213 G CA 0.301 45.489 45.100 0.147 0.000 0.620 213 G HN 0.864 nan 8.290 nan 0.000 0.530 214 V N 2.186 122.163 119.914 0.105 0.000 2.529 214 V HA 0.301 4.459 4.120 0.062 0.000 0.292 214 V C 0.758 176.891 176.094 0.066 0.000 1.028 214 V CA 0.425 62.755 62.300 0.049 0.000 1.074 214 V CB 1.148 32.982 31.823 0.018 0.000 0.958 214 V HN 0.371 nan 8.190 nan 0.000 0.481 215 K N 5.709 126.083 120.400 -0.043 0.000 2.183 215 K HA 0.535 4.893 4.320 0.062 0.000 0.274 215 K C -0.566 176.077 176.600 0.071 0.000 1.009 215 K CA -0.711 55.538 56.287 -0.063 0.000 0.888 215 K CB 1.207 33.604 32.500 -0.172 0.000 1.078 215 K HN 0.451 nan 8.250 nan 0.000 0.459 216 M N 1.838 121.527 119.600 0.148 0.000 2.274 216 M HA 0.384 4.901 4.480 0.062 0.000 0.344 216 M C -0.177 176.349 176.300 0.377 0.000 1.161 216 M CA -0.534 54.930 55.300 0.273 0.000 1.126 216 M CB 1.089 33.843 32.600 0.258 0.000 1.522 216 M HN 0.764 nan 8.290 nan 0.000 0.461 217 A N 4.003 127.104 122.820 0.469 0.000 2.530 217 A HA 0.615 4.973 4.320 0.062 0.000 0.279 217 A C -0.962 176.673 177.584 0.084 0.000 1.109 217 A CA -0.655 51.564 52.037 0.304 0.000 0.763 217 A CB 0.782 19.969 19.000 0.312 0.000 1.257 217 A HN 0.905 nan 8.150 nan 0.000 0.424 218 I N 3.619 124.078 120.570 -0.186 0.000 2.337 218 I HA 0.205 4.412 4.170 0.062 0.000 0.291 218 I C 0.245 176.102 176.117 -0.433 0.000 1.046 218 I CA -0.337 60.559 61.300 -0.672 0.000 1.324 218 I CB 0.354 37.842 38.000 -0.853 0.000 1.409 218 I HN 0.762 nan 8.210 nan 0.000 0.494 219 H N 9.628 128.424 119.070 -0.457 0.000 2.975 219 H HA 0.226 4.820 4.556 0.063 0.000 0.303 219 H C -2.231 172.857 175.328 -0.400 0.000 1.023 219 H CA -1.277 54.541 56.048 -0.383 0.000 1.473 219 H CB 0.750 30.333 29.762 -0.298 0.000 1.498 219 H HN 0.451 nan 8.280 nan 0.000 0.549 220 P HA -0.037 nan 4.420 nan 0.000 0.271 220 P C -0.366 176.681 177.300 -0.420 0.000 1.244 220 P CA -0.324 62.404 63.100 -0.621 0.000 0.793 220 P CB 0.933 31.886 31.700 -1.246 0.000 0.984 221 D N 0.395 120.571 120.400 -0.374 0.000 2.351 221 D HA 0.197 4.874 4.640 0.062 0.000 0.251 221 D C -0.301 175.797 176.300 -0.337 0.000 1.137 221 D CA 0.916 54.752 54.000 -0.273 0.000 0.879 221 D CB -0.076 40.583 40.800 -0.235 0.000 1.181 221 D HN 0.278 nan 8.370 nan 0.000 0.448 222 D N 2.947 123.200 120.400 -0.245 0.000 2.358 222 D HA 0.260 4.937 4.640 0.062 0.000 0.253 222 D C -2.702 173.460 176.300 -0.230 0.000 1.288 222 D CA -1.895 51.955 54.000 -0.252 0.000 0.950 222 D CB 1.562 42.326 40.800 -0.060 0.000 1.197 222 D HN 0.023 nan 8.370 nan 0.000 0.550 223 P HA 0.389 nan 4.420 nan 0.000 0.282 223 P C -2.460 174.387 177.300 -0.756 0.000 1.287 223 P CA -1.460 61.191 63.100 -0.748 0.000 0.792 223 P CB 0.607 31.657 31.700 -1.084 0.000 1.163 224 P HA 0.214 nan 4.420 nan 0.000 0.231 224 P C -1.150 175.988 177.300 -0.269 0.000 1.833 224 P CA -0.042 62.805 63.100 -0.421 0.000 1.023 224 P CB -0.645 30.907 31.700 -0.248 0.000 1.643 225 Y N -3.884 116.330 120.300 -0.144 0.000 2.670 225 Y HA 0.687 5.275 4.550 0.063 0.000 0.334 225 Y C 0.295 176.134 175.900 -0.102 0.000 1.185 225 Y CA -2.237 55.804 58.100 -0.099 0.000 1.053 225 Y CB -0.040 38.372 38.460 -0.081 0.000 1.298 225 Y HN -0.084 nan 8.280 nan 0.000 0.459 226 G N 2.125 111.032 108.800 0.179 0.000 2.313 226 G HA2 0.424 4.421 3.960 0.062 0.000 0.250 226 G HA3 0.424 4.421 3.960 0.062 0.000 0.250 226 G C -0.332 174.633 174.900 0.108 0.000 1.281 226 G CA -0.345 44.810 45.100 0.092 0.000 0.917 226 G HN 0.862 nan 8.290 nan 0.000 0.501 227 I N -0.276 120.302 120.570 0.013 0.000 2.562 227 I HA 0.615 4.822 4.170 0.062 0.000 0.301 227 I C -0.117 176.005 176.117 0.009 0.000 1.003 227 I CA -1.126 60.096 61.300 -0.130 0.000 1.127 227 I CB 1.553 39.324 38.000 -0.382 0.000 1.304 227 I HN 0.462 nan 8.210 nan 0.000 0.446 228 F N 3.543 123.560 119.950 0.113 0.000 3.090 228 F HA -0.172 4.392 4.527 0.062 0.000 0.282 228 F C 1.617 177.466 175.800 0.082 0.000 0.923 228 F CA 1.111 59.168 58.000 0.094 0.000 0.977 228 F CB -2.189 36.882 39.000 0.119 0.000 0.954 228 F HN 1.059 nan 8.300 nan 0.000 0.695 229 G N -0.690 108.231 108.800 0.202 0.000 2.186 229 G HA2 -0.347 3.651 3.960 0.062 0.000 0.266 229 G HA3 -0.347 3.651 3.960 0.062 0.000 0.266 229 G C 0.383 175.358 174.900 0.125 0.000 0.982 229 G CA 0.429 45.613 45.100 0.141 0.000 0.670 229 G HN 0.574 nan 8.290 nan 0.000 0.533 230 L N 1.763 123.066 121.223 0.133 0.000 2.395 230 L HA 0.438 4.815 4.340 0.062 0.000 0.269 230 L C -1.250 175.623 176.870 0.005 0.000 1.133 230 L CA -2.018 52.855 54.840 0.055 0.000 0.812 230 L CB 0.889 42.965 42.059 0.028 0.000 1.125 230 L HN -0.005 nan 8.230 nan 0.000 0.452 231 P HA 0.401 nan 4.420 nan 0.000 0.281 231 P C -1.238 176.006 177.300 -0.093 0.000 1.249 231 P CA -0.707 62.374 63.100 -0.030 0.000 0.810 231 P CB 1.577 33.283 31.700 0.010 0.000 1.008 232 R N 1.157 121.614 120.500 -0.072 0.000 2.621 232 R HA 0.461 4.838 4.340 0.062 0.000 0.284 232 R C 0.748 176.980 176.300 -0.114 0.000 0.998 232 R CA -0.490 55.542 56.100 -0.113 0.000 0.895 232 R CB 1.406 31.639 30.300 -0.112 0.000 1.195 232 R HN 0.492 nan 8.270 nan 0.000 0.450 233 I N -1.367 119.080 120.570 -0.206 0.000 4.471 233 I HA 0.391 4.599 4.170 0.062 0.000 0.326 233 I C -0.003 176.005 176.117 -0.182 0.000 1.300 233 I CA 0.013 61.144 61.300 -0.281 0.000 1.237 233 I CB 0.700 38.170 38.000 -0.884 0.000 1.195 233 I HN 0.234 nan 8.210 nan 0.000 0.427 234 I N 4.222 124.676 120.570 -0.192 0.000 2.224 234 I HA 0.198 4.406 4.170 0.062 0.000 0.293 234 I C 0.955 177.058 176.117 -0.024 0.000 1.155 234 I CA 0.255 61.492 61.300 -0.106 0.000 1.297 234 I CB -0.583 37.289 38.000 -0.215 0.000 1.487 234 I HN 0.370 nan 8.210 nan 0.000 0.564 235 T N -0.296 114.314 114.554 0.092 0.000 2.986 235 T HA 0.506 4.893 4.350 0.062 0.000 0.264 235 T C 0.666 175.479 174.700 0.189 0.000 0.964 235 T CA 0.244 62.402 62.100 0.097 0.000 0.895 235 T CB 1.143 70.036 68.868 0.041 0.000 1.163 235 T HN 0.550 nan 8.240 nan 0.000 0.517 236 G N 0.677 109.559 108.800 0.136 0.000 2.428 236 G HA2 0.380 4.377 3.960 0.062 0.000 0.304 236 G HA3 0.380 4.377 3.960 0.062 0.000 0.304 236 G C -0.145 174.656 174.900 -0.164 0.000 1.303 236 G CA 0.132 45.190 45.100 -0.071 0.000 0.825 236 G HN 0.004 nan 8.290 nan 0.000 0.484 237 Q N -0.359 119.313 119.800 -0.213 0.000 2.077 237 Q HA -0.118 4.259 4.340 0.062 0.000 0.206 237 Q C 2.148 178.034 176.000 -0.190 0.000 0.989 237 Q CA 3.027 58.683 55.803 -0.245 0.000 0.853 237 Q CB -0.332 28.256 28.738 -0.249 0.000 0.907 237 Q HN 0.590 nan 8.270 nan 0.000 0.418 238 E N -0.212 119.921 120.200 -0.113 0.000 2.049 238 E HA -0.180 4.207 4.350 0.062 0.000 0.198 238 E C 1.825 178.432 176.600 0.012 0.000 1.007 238 E CA 1.728 58.088 56.400 -0.067 0.000 0.809 238 E CB -0.719 28.967 29.700 -0.024 0.000 0.749 238 E HN 0.478 nan 8.360 nan 0.000 0.450 239 A N 0.136 123.033 122.820 0.128 0.000 1.892 239 A HA -0.228 4.130 4.320 0.062 0.000 0.218 239 A C 2.521 180.296 177.584 0.317 0.000 1.188 239 A CA 1.909 54.159 52.037 0.356 0.000 0.631 239 A CB -1.038 18.173 19.000 0.350 0.000 0.822 239 A HN 0.165 nan 8.150 nan 0.000 0.447 240 V N 0.137 120.143 119.914 0.153 0.000 2.231 240 V HA -0.370 3.788 4.120 0.062 0.000 0.250 240 V C 2.485 178.705 176.094 0.210 0.000 1.058 240 V CA 2.601 65.000 62.300 0.164 0.000 1.022 240 V CB -1.018 30.822 31.823 0.027 0.000 0.640 240 V HN 0.680 nan 8.190 nan 0.000 0.445 241 E N -0.497 119.739 120.200 0.060 0.000 2.049 241 E HA -0.285 4.103 4.350 0.062 0.000 0.198 241 E C 2.515 179.159 176.600 0.074 0.000 1.007 241 E CA 1.459 57.898 56.400 0.065 0.000 0.809 241 E CB -0.300 29.344 29.700 -0.094 0.000 0.749 241 E HN 0.364 nan 8.360 nan 0.000 0.450 242 R N 0.137 120.640 120.500 0.005 0.000 2.091 242 R HA -0.174 4.203 4.340 0.062 0.000 0.238 242 R C 2.273 178.602 176.300 0.048 0.000 1.136 242 R CA 1.352 57.384 56.100 -0.114 0.000 0.959 242 R CB -0.347 29.671 30.300 -0.470 0.000 0.856 242 R HN 0.199 nan 8.270 nan 0.000 0.437 243 F N 0.871 120.916 119.950 0.159 0.000 2.128 243 F HA -0.179 4.386 4.527 0.063 0.000 0.295 243 F C 1.876 177.789 175.800 0.189 0.000 1.100 243 F CA 0.867 59.033 58.000 0.278 0.000 1.260 243 F CB -0.281 38.903 39.000 0.307 0.000 1.009 243 F HN -0.068 nan 8.300 nan 0.000 0.476 244 L N 1.214 122.597 121.223 0.267 0.000 1.997 244 L HA -0.312 4.065 4.340 0.062 0.000 0.216 244 L C 2.021 178.896 176.870 0.007 0.000 1.074 244 L CA 1.767 56.694 54.840 0.145 0.000 0.763 244 L CB -1.680 40.510 42.059 0.218 0.000 0.890 244 L HN 0.201 nan 8.230 nan 0.000 0.434 245 N N -0.594 118.114 118.700 0.012 0.000 2.520 245 N HA -0.086 4.691 4.740 0.062 0.000 0.185 245 N C 1.801 177.280 175.510 -0.052 0.000 1.068 245 N CA 0.496 53.532 53.050 -0.023 0.000 0.911 245 N CB -0.300 38.171 38.487 -0.028 0.000 0.961 245 N HN 0.345 nan 8.380 nan 0.000 0.446 246 L N -1.404 119.768 121.223 -0.085 0.000 2.349 246 L HA -0.114 4.263 4.340 0.062 0.000 0.220 246 L C -0.088 176.807 176.870 0.042 0.000 1.130 246 L CA 0.918 55.721 54.840 -0.060 0.000 0.791 246 L CB -0.197 41.780 42.059 -0.137 0.000 0.918 246 L HN 0.172 nan 8.230 nan 0.000 0.444 247 Y N -0.745 119.469 120.300 -0.144 0.000 2.378 247 Y HA 0.077 4.664 4.550 0.063 0.000 0.309 247 Y C -0.592 175.265 175.900 -0.072 0.000 1.161 247 Y CA -1.417 56.619 58.100 -0.107 0.000 1.533 247 Y CB 0.026 38.411 38.460 -0.126 0.000 1.208 247 Y HN -0.057 nan 8.280 nan 0.000 0.458 248 D N 2.627 122.975 120.400 -0.088 0.000 2.542 248 D HA 0.229 4.906 4.640 0.062 0.000 0.242 248 D C -0.414 175.872 176.300 -0.022 0.000 1.207 248 D CA 0.983 54.962 54.000 -0.035 0.000 1.172 248 D CB 0.230 40.997 40.800 -0.056 0.000 1.126 248 D HN 0.263 nan 8.370 nan 0.000 0.500 249 S N 2.072 117.836 115.700 0.106 0.000 2.575 249 S HA 0.195 4.702 4.470 0.062 0.000 0.278 249 S C 0.731 175.462 174.600 0.218 0.000 1.139 249 S CA -0.790 57.509 58.200 0.164 0.000 0.954 249 S CB 1.509 64.885 63.200 0.294 0.000 1.054 249 S HN 0.293 nan 8.310 nan 0.000 0.483 250 E N 1.692 122.015 120.200 0.206 0.000 2.267 250 E HA -0.150 4.238 4.350 0.062 0.000 0.197 250 E C 0.613 177.336 176.600 0.205 0.000 0.998 250 E CA 1.359 57.874 56.400 0.192 0.000 0.830 250 E CB -0.099 29.692 29.700 0.152 0.000 0.751 250 E HN 0.705 nan 8.360 nan 0.000 0.491 251 H N -0.964 118.178 119.070 0.120 0.000 2.555 251 H HA 0.077 4.671 4.556 0.063 0.000 0.269 251 H C 0.133 175.534 175.328 0.122 0.000 0.988 251 H CA 0.458 56.570 56.048 0.107 0.000 1.178 251 H CB 0.027 29.834 29.762 0.075 0.000 1.373 251 H HN -0.066 nan 8.280 nan 0.000 0.588 252 N N 0.939 119.794 118.700 0.258 0.000 2.589 252 N HA 0.309 5.087 4.740 0.062 0.000 0.232 252 N C -0.284 175.412 175.510 0.310 0.000 1.015 252 N CA -0.097 53.095 53.050 0.236 0.000 0.931 252 N CB 0.512 39.099 38.487 0.167 0.000 1.150 252 N HN 0.330 nan 8.380 nan 0.000 0.512 253 G N 1.540 110.571 108.800 0.386 0.000 2.949 253 G HA2 0.623 4.621 3.960 0.062 0.000 0.285 253 G HA3 0.623 4.621 3.960 0.062 0.000 0.285 253 G C -0.728 174.372 174.900 0.334 0.000 1.395 253 G CA -0.804 44.505 45.100 0.348 0.000 0.901 253 G HN 0.515 nan 8.290 nan 0.000 0.519 254 I N -2.702 117.982 120.570 0.189 0.000 2.797 254 I HA 0.717 4.924 4.170 0.062 0.000 0.307 254 I C -0.611 175.532 176.117 0.042 0.000 1.033 254 I CA -0.808 60.515 61.300 0.039 0.000 1.071 254 I CB 2.439 40.442 38.000 0.005 0.000 1.255 254 I HN 0.263 nan 8.210 nan 0.000 0.445 255 T N 5.155 119.671 114.554 -0.063 0.000 2.762 255 T HA 0.269 4.656 4.350 0.062 0.000 0.303 255 T C 0.044 174.598 174.700 -0.244 0.000 0.977 255 T CA -0.198 61.818 62.100 -0.140 0.000 0.961 255 T CB 0.459 69.199 68.868 -0.215 0.000 0.944 255 T HN 0.551 nan 8.240 nan 0.000 0.481 256 M N 4.809 124.291 119.600 -0.197 0.000 3.070 256 M HA 0.183 4.701 4.480 0.062 0.000 0.275 256 M C 0.029 176.198 176.300 -0.217 0.000 1.510 256 M CA -1.272 53.939 55.300 -0.148 0.000 1.608 256 M CB -1.296 31.191 32.600 -0.188 0.000 1.266 256 M HN 0.649 nan 8.290 nan 0.000 0.514 257 C N 6.603 125.715 119.300 -0.314 0.000 2.210 257 C HA 0.306 4.803 4.460 0.062 0.000 0.377 257 C C 1.965 176.840 174.990 -0.192 0.000 1.037 257 C CA -0.095 58.737 59.018 -0.310 0.000 1.405 257 C CB -1.943 25.446 27.740 -0.586 0.000 1.802 257 C HN 0.825 nan 8.230 nan 0.000 0.495 258 V N 4.618 124.482 119.914 -0.083 0.000 2.439 258 V HA -0.055 4.103 4.120 0.062 0.000 0.253 258 V C 2.211 178.272 176.094 -0.056 0.000 1.074 258 V CA 2.608 64.896 62.300 -0.020 0.000 1.076 258 V CB -1.489 30.323 31.823 -0.018 0.000 0.664 258 V HN 0.802 nan 8.190 nan 0.000 0.461 259 G N -0.475 108.266 108.800 -0.099 0.000 2.402 259 G HA2 -0.189 3.808 3.960 0.062 0.000 0.216 259 G HA3 -0.189 3.808 3.960 0.062 0.000 0.216 259 G C 1.707 176.442 174.900 -0.275 0.000 1.162 259 G CA 1.033 46.048 45.100 -0.142 0.000 0.777 259 G HN 0.547 nan 8.290 nan 0.000 0.539 260 S N -0.196 115.298 115.700 -0.344 0.000 2.355 260 S HA -0.068 4.439 4.470 0.062 0.000 0.222 260 S C 2.055 176.364 174.600 -0.485 0.000 1.031 260 S CA 0.972 58.873 58.200 -0.498 0.000 0.993 260 S CB -0.437 62.401 63.200 -0.603 0.000 0.859 260 S HN 0.532 nan 8.310 nan 0.000 0.453 261 Y N 1.154 121.277 120.300 -0.295 0.000 2.224 261 Y HA -0.117 4.471 4.550 0.063 0.000 0.289 261 Y C 2.530 178.296 175.900 -0.222 0.000 1.146 261 Y CA 0.680 58.634 58.100 -0.243 0.000 1.182 261 Y CB -0.216 38.126 38.460 -0.196 0.000 0.983 261 Y HN 0.299 nan 8.280 nan 0.000 0.524 262 A N -1.050 121.729 122.820 -0.069 0.000 2.206 262 A HA -0.061 4.297 4.320 0.062 0.000 0.211 262 A C 2.119 179.601 177.584 -0.170 0.000 1.158 262 A CA 1.055 53.039 52.037 -0.088 0.000 0.761 262 A CB -0.554 18.411 19.000 -0.059 0.000 0.801 262 A HN 0.326 nan 8.150 nan 0.000 0.473 263 S N 0.205 115.701 115.700 -0.340 0.000 2.442 263 S HA -0.082 4.425 4.470 0.062 0.000 0.236 263 S C 0.727 175.170 174.600 -0.260 0.000 1.007 263 S CA 0.683 58.543 58.200 -0.567 0.000 0.965 263 S CB -0.125 62.266 63.200 -1.349 0.000 0.773 263 S HN 0.650 nan 8.310 nan 0.000 0.504 264 D N 0.961 121.282 120.400 -0.132 0.000 2.412 264 D HA 0.239 4.916 4.640 0.062 0.000 0.224 264 D C -2.074 174.211 176.300 -0.025 0.000 1.093 264 D CA -2.363 51.643 54.000 0.010 0.000 0.850 264 D CB 1.483 42.340 40.800 0.097 0.000 1.046 264 D HN -0.068 nan 8.370 nan 0.000 0.507 265 P HA -0.209 nan 4.420 nan 0.000 0.219 265 P C 1.074 178.362 177.300 -0.020 0.000 1.144 265 P CA 1.517 64.601 63.100 -0.027 0.000 0.806 265 P CB 0.153 31.837 31.700 -0.026 0.000 0.771 266 K N -2.140 118.250 120.400 -0.018 0.000 2.365 266 K HA -0.027 4.331 4.320 0.062 0.000 0.199 266 K C 0.579 177.163 176.600 -0.027 0.000 1.045 266 K CA 0.699 56.975 56.287 -0.018 0.000 0.962 266 K CB -0.396 32.095 32.500 -0.014 0.000 0.759 266 K HN 0.022 nan 8.250 nan 0.000 0.469 267 N N 1.875 120.558 118.700 -0.028 0.000 2.518 267 N HA 0.026 4.803 4.740 0.062 0.000 0.283 267 N C -1.281 174.197 175.510 -0.053 0.000 1.119 267 N CA -0.244 52.776 53.050 -0.050 0.000 0.983 267 N CB 1.323 39.786 38.487 -0.039 0.000 1.139 267 N HN 0.211 nan 8.380 nan 0.000 0.465 268 D N 1.819 122.174 120.400 -0.074 0.000 2.462 268 D HA 0.082 4.760 4.640 0.062 0.000 0.249 268 D C 1.227 177.477 176.300 -0.084 0.000 1.117 268 D CA -0.653 53.310 54.000 -0.061 0.000 0.900 268 D CB 0.509 41.279 40.800 -0.049 0.000 1.039 268 D HN 0.269 nan 8.370 nan 0.000 0.516 269 V N 2.544 122.416 119.914 -0.070 0.000 2.469 269 V HA -0.206 3.952 4.120 0.062 0.000 0.251 269 V C 2.162 178.214 176.094 -0.071 0.000 1.064 269 V CA 1.062 63.314 62.300 -0.080 0.000 1.066 269 V CB -0.798 31.006 31.823 -0.032 0.000 0.667 269 V HN 0.491 nan 8.190 nan 0.000 0.461 270 L N 0.521 121.719 121.223 -0.042 0.000 2.017 270 L HA -0.090 4.287 4.340 0.062 0.000 0.208 270 L C 3.069 179.916 176.870 -0.039 0.000 1.073 270 L CA 1.910 56.732 54.840 -0.029 0.000 0.745 270 L CB -0.970 41.087 42.059 -0.004 0.000 0.894 270 L HN 0.468 nan 8.230 nan 0.000 0.432 271 A N -0.573 122.223 122.820 -0.040 0.000 1.898 271 A HA -0.195 4.162 4.320 0.062 0.000 0.216 271 A C 2.299 179.858 177.584 -0.042 0.000 1.181 271 A CA 1.406 53.423 52.037 -0.032 0.000 0.620 271 A CB -0.397 18.582 19.000 -0.036 0.000 0.819 271 A HN 0.306 nan 8.150 nan 0.000 0.442 272 M N -0.843 118.700 119.600 -0.095 0.000 2.117 272 M HA -0.131 4.386 4.480 0.062 0.000 0.262 272 M C 2.262 178.504 176.300 -0.097 0.000 1.065 272 M CA 1.895 57.116 55.300 -0.132 0.000 1.114 272 M CB -0.548 31.880 32.600 -0.286 0.000 1.361 272 M HN 0.477 nan 8.290 nan 0.000 0.408 273 T N -0.123 114.357 114.554 -0.123 0.000 2.622 273 T HA -0.222 4.165 4.350 0.062 0.000 0.266 273 T C 1.573 176.159 174.700 -0.190 0.000 1.047 273 T CA 1.837 63.844 62.100 -0.156 0.000 1.159 273 T CB -0.290 68.492 68.868 -0.145 0.000 0.863 273 T HN 0.472 nan 8.240 nan 0.000 0.422 274 E N -0.192 119.909 120.200 -0.164 0.000 2.023 274 E HA -0.218 4.170 4.350 0.062 0.000 0.196 274 E C 2.026 178.483 176.600 -0.238 0.000 1.003 274 E CA 1.351 57.597 56.400 -0.255 0.000 0.809 274 E CB -0.379 29.248 29.700 -0.121 0.000 0.755 274 E HN 0.587 nan 8.360 nan 0.000 0.449 275 Y N 0.716 120.913 120.300 -0.172 0.000 2.062 275 Y HA -0.373 4.214 4.550 0.062 0.000 0.273 275 Y C 2.007 177.829 175.900 -0.131 0.000 1.206 275 Y CA 2.514 60.538 58.100 -0.126 0.000 1.125 275 Y CB -0.732 37.667 38.460 -0.101 0.000 0.951 275 Y HN 0.167 nan 8.280 nan 0.000 0.501 276 A N -0.253 122.445 122.820 -0.202 0.000 2.014 276 A HA -0.049 4.308 4.320 0.062 0.000 0.218 276 A C 2.287 179.717 177.584 -0.257 0.000 1.163 276 A CA 1.381 53.286 52.037 -0.220 0.000 0.652 276 A CB -0.920 18.052 19.000 -0.047 0.000 0.808 276 A HN 0.582 nan 8.150 nan 0.000 0.449 277 L N -0.596 120.432 121.223 -0.325 0.000 2.027 277 L HA -0.168 4.210 4.340 0.062 0.000 0.206 277 L C 2.433 179.139 176.870 -0.273 0.000 1.074 277 L CA 1.548 56.185 54.840 -0.338 0.000 0.745 277 L CB -0.422 41.257 42.059 -0.634 0.000 0.898 277 L HN 0.299 nan 8.230 nan 0.000 0.433 278 K N -0.066 120.118 120.400 -0.360 0.000 2.281 278 K HA -0.158 4.199 4.320 0.062 0.000 0.203 278 K C 1.831 178.347 176.600 -0.140 0.000 1.046 278 K CA 1.086 57.292 56.287 -0.135 0.000 0.938 278 K CB -0.092 32.330 32.500 -0.130 0.000 0.737 278 K HN 0.287 nan 8.250 nan 0.000 0.458 279 R N 0.527 120.878 120.500 -0.249 0.000 2.359 279 R HA 0.034 4.411 4.340 0.062 0.000 0.231 279 R C -0.065 176.204 176.300 -0.051 0.000 0.913 279 R CA -0.085 55.912 56.100 -0.172 0.000 1.075 279 R CB -0.121 30.015 30.300 -0.274 0.000 1.087 279 R HN 0.179 nan 8.270 nan 0.000 0.515 280 N N 1.193 119.887 118.700 -0.011 0.000 2.714 280 N HA -0.185 4.592 4.740 0.062 0.000 0.253 280 N C -0.238 175.323 175.510 0.085 0.000 1.024 280 N CA 0.363 53.454 53.050 0.067 0.000 0.726 280 N CB -0.143 38.389 38.487 0.076 0.000 0.908 280 N HN 0.084 nan 8.380 nan 0.000 0.542 281 R N -0.047 120.492 120.500 0.065 0.000 2.572 281 R HA 0.342 4.719 4.340 0.062 0.000 0.370 281 R C -0.106 176.269 176.300 0.124 0.000 1.005 281 R CA -0.128 56.032 56.100 0.101 0.000 1.146 281 R CB 0.313 30.663 30.300 0.084 0.000 1.390 281 R HN 0.407 nan 8.270 nan 0.000 0.553 282 I N 1.448 122.098 120.570 0.133 0.000 2.312 282 I HA 0.174 4.382 4.170 0.062 0.000 0.291 282 I C 0.383 176.767 176.117 0.446 0.000 1.031 282 I CA 0.074 61.454 61.300 0.132 0.000 1.293 282 I CB 0.820 38.684 38.000 -0.228 0.000 1.403 282 I HN 0.046 nan 8.210 nan 0.000 0.484 283 N N 6.276 125.197 118.700 0.368 0.000 2.187 283 N HA 0.318 5.096 4.740 0.062 0.000 0.212 283 N C -0.564 175.279 175.510 0.555 0.000 1.152 283 N CA -0.135 53.154 53.050 0.398 0.000 0.872 283 N CB 0.885 39.516 38.487 0.240 0.000 1.025 283 N HN 0.506 nan 8.380 nan 0.000 0.514 284 F N 0.274 120.449 119.950 0.376 0.000 2.866 284 F HA 0.235 4.799 4.527 0.061 0.000 0.327 284 F C -2.164 173.708 175.800 0.120 0.000 1.139 284 F CA -1.155 57.029 58.000 0.307 0.000 0.920 284 F CB 0.881 40.004 39.000 0.205 0.000 1.288 284 F HN -0.273 nan 8.300 nan 0.000 0.449 285 M N 4.544 123.794 119.600 -0.584 0.000 2.224 285 M HA 0.302 4.820 4.480 0.062 0.000 0.281 285 M C -1.574 174.406 176.300 -0.534 0.000 1.025 285 M CA -0.205 54.797 55.300 -0.498 0.000 0.954 285 M CB 1.698 34.080 32.600 -0.363 0.000 1.639 285 M HN 0.605 nan 8.290 nan 0.000 0.461 286 H N 1.363 120.099 119.070 -0.556 0.000 2.673 286 H HA 0.243 4.836 4.556 0.063 0.000 0.293 286 H C -0.194 174.974 175.328 -0.268 0.000 1.065 286 H CA -0.146 55.677 56.048 -0.375 0.000 1.236 286 H CB 1.358 30.951 29.762 -0.281 0.000 1.389 286 H HN 0.496 nan 8.280 nan 0.000 0.481 287 T N 4.874 119.284 114.554 -0.240 0.000 3.598 287 T HA 0.115 4.503 4.350 0.062 0.000 0.343 287 T C 0.158 174.898 174.700 0.066 0.000 1.697 287 T CA -0.563 61.412 62.100 -0.207 0.000 1.247 287 T CB -0.509 67.936 68.868 -0.705 0.000 1.210 287 T HN 0.527 nan 8.240 nan 0.000 0.820 288 R N 2.931 123.489 120.500 0.097 0.000 2.668 288 R HA 0.540 4.918 4.340 0.062 0.000 0.279 288 R C -0.826 175.519 176.300 0.074 0.000 0.976 288 R CA -0.783 55.396 56.100 0.133 0.000 0.978 288 R CB 0.832 31.168 30.300 0.061 0.000 1.133 288 R HN 0.284 nan 8.270 nan 0.000 0.484 289 N N 1.947 120.649 118.700 0.004 0.000 2.362 289 N HA 0.390 5.168 4.740 0.062 0.000 0.298 289 N C -1.361 174.133 175.510 -0.027 0.000 1.048 289 N CA -0.501 52.555 53.050 0.011 0.000 0.858 289 N CB 1.962 40.469 38.487 0.033 0.000 1.218 289 N HN 0.466 nan 8.380 nan 0.000 0.488 290 V N -0.611 119.301 119.914 -0.003 0.000 3.102 290 V HA 0.764 4.921 4.120 0.062 0.000 0.312 290 V C -0.174 175.960 176.094 0.067 0.000 1.135 290 V CA -0.712 61.606 62.300 0.030 0.000 1.022 290 V CB 1.443 33.259 31.823 -0.011 0.000 1.056 290 V HN 0.576 nan 8.190 nan 0.000 0.436 291 T N 1.154 115.791 114.554 0.138 0.000 2.885 291 T HA 0.891 5.278 4.350 0.062 0.000 0.285 291 T C -0.434 174.375 174.700 0.183 0.000 1.019 291 T CA 0.302 62.511 62.100 0.181 0.000 1.010 291 T CB 1.267 70.280 68.868 0.242 0.000 1.022 291 T HN 1.992 nan 8.240 nan 0.000 0.466 292 A N 2.008 124.893 122.820 0.110 0.000 2.572 292 A HA 0.953 5.310 4.320 0.062 0.000 0.295 292 A C -0.137 177.321 177.584 -0.210 0.000 1.072 292 A CA -0.236 51.693 52.037 -0.180 0.000 0.691 292 A CB 1.594 20.520 19.000 -0.122 0.000 1.291 292 A HN 1.286 nan 8.150 nan 0.000 0.404 293 G N -1.363 107.013 108.800 -0.706 0.000 2.782 293 G HA2 0.657 4.655 3.960 0.062 0.000 0.304 293 G HA3 0.657 4.655 3.960 0.062 0.000 0.304 293 G C 0.672 175.384 174.900 -0.314 0.000 1.315 293 G CA 0.286 45.175 45.100 -0.351 0.000 0.791 293 G HN 1.701 nan 8.290 nan 0.000 0.519 294 A N -0.350 122.434 122.820 -0.061 0.000 2.125 294 A HA 0.042 4.399 4.320 0.062 0.000 0.219 294 A C 1.808 179.382 177.584 -0.017 0.000 1.156 294 A CA 1.886 53.898 52.037 -0.043 0.000 0.671 294 A CB -0.848 18.168 19.000 0.027 0.000 0.794 294 A HN 0.946 nan 8.150 nan 0.000 0.459 295 W N -1.202 120.111 121.300 0.021 0.000 2.937 295 W HA 0.368 5.065 4.660 0.061 0.000 0.245 295 W C 0.580 177.115 176.519 0.026 0.000 1.306 295 W CA 0.614 57.961 57.345 0.003 0.000 1.470 295 W CB -1.241 28.216 29.460 -0.005 0.000 1.132 295 W HN 0.558 nan 8.180 nan 0.000 0.675 296 G N 2.102 110.661 108.800 -0.401 0.000 2.460 296 G HA2 0.042 4.039 3.960 0.062 0.000 0.207 296 G HA3 0.042 4.039 3.960 0.062 0.000 0.207 296 G C -0.969 173.474 174.900 -0.762 0.000 1.170 296 G CA -0.194 44.770 45.100 -0.227 0.000 1.151 296 G HN 0.793 nan 8.290 nan 0.000 0.575 297 F N -1.600 117.935 119.950 -0.691 0.000 2.770 297 F HA 0.841 5.405 4.527 0.061 0.000 0.313 297 F C -1.109 174.665 175.800 -0.043 0.000 1.154 297 F CA -0.506 57.157 58.000 -0.561 0.000 0.923 297 F CB 1.723 40.553 39.000 -0.283 0.000 1.301 297 F HN 0.840 nan 8.300 nan 0.000 0.449 298 Q N 1.461 121.437 119.800 0.293 0.000 2.289 298 Q HA 0.358 4.736 4.340 0.062 0.000 0.270 298 Q C -1.560 174.569 176.000 0.215 0.000 1.038 298 Q CA -0.628 55.322 55.803 0.246 0.000 0.812 298 Q CB 2.444 31.386 28.738 0.341 0.000 1.300 298 Q HN 0.784 nan 8.270 nan 0.000 0.427 299 E N 1.733 122.008 120.200 0.125 0.000 2.392 299 E HA 0.157 4.545 4.350 0.062 0.000 0.264 299 E C -0.162 176.443 176.600 0.009 0.000 1.024 299 E CA 0.480 56.897 56.400 0.029 0.000 0.903 299 E CB 0.992 30.652 29.700 -0.065 0.000 0.963 299 E HN 0.697 nan 8.360 nan 0.000 0.432 300 T N -1.519 113.013 114.554 -0.037 0.000 2.724 300 T HA 0.679 5.066 4.350 0.062 0.000 0.274 300 T C -0.002 174.614 174.700 -0.139 0.000 0.984 300 T CA -0.871 61.200 62.100 -0.048 0.000 1.024 300 T CB 1.053 69.916 68.868 -0.008 0.000 1.320 300 T HN 0.466 nan 8.240 nan 0.000 0.555 301 A N -0.151 122.600 122.820 -0.115 0.000 2.406 301 A HA 0.351 4.708 4.320 0.062 0.000 0.243 301 A C 0.897 178.383 177.584 -0.163 0.000 1.082 301 A CA -0.018 51.934 52.037 -0.142 0.000 0.786 301 A CB -0.609 18.335 19.000 -0.094 0.000 1.029 301 A HN 1.038 nan 8.150 nan 0.000 0.495 302 H N 0.360 119.407 119.070 -0.038 0.000 2.389 302 H HA -0.011 4.582 4.556 0.061 0.000 0.299 302 H C 0.749 176.019 175.328 -0.097 0.000 1.081 302 H CA 0.979 57.058 56.048 0.051 0.000 1.345 302 H CB -0.278 29.623 29.762 0.231 0.000 1.393 302 H HN 0.479 nan 8.280 nan 0.000 0.520 303 L N 1.481 122.466 121.223 -0.397 0.000 2.720 303 L HA -0.191 4.186 4.340 0.062 0.000 0.289 303 L C 1.175 177.985 176.870 -0.100 0.000 1.232 303 L CA 0.390 54.912 54.840 -0.530 0.000 0.915 303 L CB 0.359 42.145 42.059 -0.453 0.000 1.184 303 L HN 0.140 nan 8.230 nan 0.000 0.491 304 S N 2.634 118.360 115.700 0.044 0.000 2.365 304 S HA -0.236 4.272 4.470 0.062 0.000 0.221 304 S C 1.484 176.110 174.600 0.043 0.000 1.037 304 S CA 1.696 59.949 58.200 0.089 0.000 1.060 304 S CB -0.332 62.942 63.200 0.124 0.000 0.974 304 S HN 0.830 nan 8.310 nan 0.000 0.427 305 Q N 0.195 120.010 119.800 0.025 0.000 2.522 305 Q HA -0.077 4.300 4.340 0.062 0.000 0.216 305 Q C 2.046 178.051 176.000 0.009 0.000 0.986 305 Q CA 0.921 56.736 55.803 0.019 0.000 0.901 305 Q CB -0.250 28.495 28.738 0.011 0.000 0.954 305 Q HN 0.597 nan 8.270 nan 0.000 0.502 306 A N -0.486 122.330 122.820 -0.007 0.000 2.072 306 A HA 0.198 4.556 4.320 0.062 0.000 0.216 306 A C 1.087 178.683 177.584 0.020 0.000 1.156 306 A CA 1.057 53.090 52.037 -0.008 0.000 0.701 306 A CB 0.140 19.116 19.000 -0.041 0.000 0.816 306 A HN 0.394 nan 8.150 nan 0.000 0.458 307 G N -1.584 107.236 108.800 0.033 0.000 3.247 307 G HA2 0.451 4.449 3.960 0.062 0.000 0.226 307 G HA3 0.451 4.449 3.960 0.062 0.000 0.226 307 G C -0.793 174.145 174.900 0.062 0.000 1.220 307 G CA 0.173 45.306 45.100 0.055 0.000 0.875 307 G HN -0.047 nan 8.290 nan 0.000 0.606 308 D N -0.572 119.865 120.400 0.062 0.000 2.433 308 D HA 0.245 4.923 4.640 0.062 0.000 0.211 308 D C 0.410 176.739 176.300 0.048 0.000 1.114 308 D CA 0.124 54.158 54.000 0.057 0.000 0.837 308 D CB 0.768 41.602 40.800 0.057 0.000 0.984 308 D HN 0.188 nan 8.370 nan 0.000 0.505 309 I N 0.798 121.402 120.570 0.056 0.000 2.412 309 I HA 0.155 4.362 4.170 0.062 0.000 0.296 309 I C 0.052 176.220 176.117 0.084 0.000 0.987 309 I CA -0.802 60.535 61.300 0.062 0.000 1.180 309 I CB 1.692 39.733 38.000 0.069 0.000 1.340 309 I HN -0.309 nan 8.210 nan 0.000 0.455 310 D N 6.980 127.425 120.400 0.076 0.000 2.483 310 D HA 0.136 4.813 4.640 0.062 0.000 0.220 310 D C 0.985 177.350 176.300 0.108 0.000 1.173 310 D CA -0.259 53.793 54.000 0.087 0.000 0.964 310 D CB 0.772 41.612 40.800 0.066 0.000 1.046 310 D HN 0.352 nan 8.370 nan 0.000 0.517 311 M N 1.930 121.623 119.600 0.154 0.000 2.267 311 M HA -0.155 4.362 4.480 0.062 0.000 0.263 311 M C 1.696 178.084 176.300 0.146 0.000 1.063 311 M CA 0.797 56.220 55.300 0.205 0.000 1.090 311 M CB -0.909 31.864 32.600 0.288 0.000 1.392 311 M HN 0.515 nan 8.290 nan 0.000 0.422 312 N N 0.497 119.258 118.700 0.102 0.000 2.109 312 N HA -0.096 4.681 4.740 0.062 0.000 0.188 312 N C 1.702 177.261 175.510 0.082 0.000 1.034 312 N CA 1.471 54.564 53.050 0.072 0.000 0.846 312 N CB 0.150 38.674 38.487 0.063 0.000 1.010 312 N HN 0.257 nan 8.380 nan 0.000 0.425 313 A N 1.399 124.265 122.820 0.076 0.000 1.903 313 A HA -0.151 4.207 4.320 0.062 0.000 0.219 313 A C 2.497 180.123 177.584 0.069 0.000 1.191 313 A CA 1.939 54.017 52.037 0.068 0.000 0.638 313 A CB -1.103 17.931 19.000 0.056 0.000 0.823 313 A HN 0.227 nan 8.150 nan 0.000 0.451 314 V N -0.654 119.301 119.914 0.069 0.000 2.215 314 V HA -0.286 3.872 4.120 0.062 0.000 0.246 314 V C 2.498 178.630 176.094 0.064 0.000 1.047 314 V CA 2.190 64.519 62.300 0.048 0.000 0.999 314 V CB -1.218 30.639 31.823 0.057 0.000 0.635 314 V HN 0.480 nan 8.190 nan 0.000 0.450 315 V N 0.174 120.156 119.914 0.115 0.000 2.324 315 V HA -0.375 3.783 4.120 0.062 0.000 0.250 315 V C 2.523 178.719 176.094 0.170 0.000 1.060 315 V CA 2.941 65.335 62.300 0.156 0.000 1.042 315 V CB -0.605 31.352 31.823 0.223 0.000 0.650 315 V HN 0.690 nan 8.190 nan 0.000 0.450 316 K N -0.571 119.911 120.400 0.136 0.000 2.059 316 K HA -0.228 4.130 4.320 0.062 0.000 0.212 316 K C 2.092 178.784 176.600 0.154 0.000 1.050 316 K CA 2.533 58.897 56.287 0.129 0.000 0.927 316 K CB -0.394 32.164 32.500 0.097 0.000 0.714 316 K HN 0.578 nan 8.250 nan 0.000 0.447 317 L N 0.843 122.152 121.223 0.144 0.000 2.046 317 L HA -0.198 4.180 4.340 0.062 0.000 0.208 317 L C 2.416 179.434 176.870 0.246 0.000 1.077 317 L CA 1.075 56.035 54.840 0.199 0.000 0.747 317 L CB -0.374 41.734 42.059 0.083 0.000 0.896 317 L HN 0.255 nan 8.230 nan 0.000 0.432 318 L N -1.118 120.198 121.223 0.155 0.000 2.081 318 L HA -0.241 4.137 4.340 0.062 0.000 0.212 318 L C 2.436 179.504 176.870 0.329 0.000 1.080 318 L CA 0.988 55.956 54.840 0.212 0.000 0.754 318 L CB -0.546 41.603 42.059 0.150 0.000 0.893 318 L HN 0.113 nan 8.230 nan 0.000 0.433 319 V N -0.390 119.697 119.914 0.288 0.000 2.231 319 V HA -0.265 3.892 4.120 0.062 0.000 0.240 319 V C 2.087 178.297 176.094 0.193 0.000 1.039 319 V CA 1.900 64.356 62.300 0.260 0.000 0.998 319 V CB -0.472 31.471 31.823 0.199 0.000 0.639 319 V HN 0.382 nan 8.190 nan 0.000 0.451 320 D N -0.851 119.643 120.400 0.157 0.000 2.244 320 D HA -0.229 4.448 4.640 0.062 0.000 0.197 320 D C 1.691 177.951 176.300 -0.067 0.000 1.006 320 D CA 1.851 55.880 54.000 0.049 0.000 0.888 320 D CB -0.230 40.606 40.800 0.060 0.000 0.912 320 D HN 0.627 nan 8.370 nan 0.000 0.452 321 Y N 0.318 120.678 120.300 0.100 0.000 2.457 321 Y HA 0.058 4.646 4.550 0.062 0.000 0.263 321 Y C 0.355 176.334 175.900 0.132 0.000 1.164 321 Y CA -0.058 58.105 58.100 0.104 0.000 1.274 321 Y CB 0.347 38.868 38.460 0.102 0.000 1.097 321 Y HN -0.148 nan 8.280 nan 0.000 0.523 322 D N -1.591 118.946 120.400 0.229 0.000 2.945 322 D HA -0.273 4.405 4.640 0.062 0.000 0.225 322 D C -0.171 176.254 176.300 0.209 0.000 1.158 322 D CA 0.700 54.810 54.000 0.185 0.000 0.805 322 D CB -1.399 39.465 40.800 0.107 0.000 1.098 322 D HN 0.494 nan 8.370 nan 0.000 0.426 323 W N 1.947 123.311 121.300 0.107 0.000 2.343 323 W HA 0.059 4.755 4.660 0.061 0.000 0.337 323 W C 0.326 176.841 176.519 -0.007 0.000 1.320 323 W CA 0.567 57.944 57.345 0.054 0.000 1.290 323 W CB 0.427 29.912 29.460 0.041 0.000 1.206 323 W HN -0.029 nan 8.180 nan 0.000 0.565 324 Q N 5.392 124.607 119.800 -0.974 0.000 2.327 324 Q HA 0.631 5.008 4.340 0.062 0.000 0.270 324 Q C 0.052 175.208 176.000 -1.406 0.000 1.022 324 Q CA -0.376 54.821 55.803 -1.010 0.000 0.773 324 Q CB 1.712 30.134 28.738 -0.527 0.000 1.251 324 Q HN 0.767 nan 8.270 nan 0.000 0.457 325 G N 0.767 108.681 108.800 -1.478 0.000 2.315 325 G HA2 0.208 4.205 3.960 0.062 0.000 0.294 325 G HA3 0.208 4.205 3.960 0.062 0.000 0.294 325 G C -1.367 173.163 174.900 -0.617 0.000 1.300 325 G CA -0.648 43.868 45.100 -0.974 0.000 0.843 325 G HN 0.475 nan 8.290 nan 0.000 0.527 326 S N -0.755 114.939 115.700 -0.011 0.000 2.462 326 S HA 0.717 5.224 4.470 0.062 0.000 0.294 326 S C -0.162 174.767 174.600 0.548 0.000 1.144 326 S CA -0.606 57.716 58.200 0.205 0.000 1.088 326 S CB 1.433 64.723 63.200 0.150 0.000 1.009 326 S HN 1.336 nan 8.310 nan 0.000 0.484 327 L N 3.543 124.978 121.223 0.353 0.000 2.343 327 L HA 0.681 5.058 4.340 0.062 0.000 0.275 327 L C -0.108 176.808 176.870 0.077 0.000 1.056 327 L CA -0.764 54.178 54.840 0.170 0.000 0.804 327 L CB 1.186 43.255 42.059 0.016 0.000 1.203 327 L HN 0.940 nan 8.230 nan 0.000 0.440 328 R N 6.192 126.644 120.500 -0.079 0.000 2.502 328 R HA 0.448 4.825 4.340 0.062 0.000 0.298 328 R C -2.759 173.376 176.300 -0.275 0.000 1.018 328 R CA -1.905 54.139 56.100 -0.092 0.000 0.899 328 R CB 1.887 32.185 30.300 -0.003 0.000 1.181 328 R HN 0.390 nan 8.270 nan 0.000 0.444 329 P HA -0.067 nan 4.420 nan 0.000 0.256 329 P C -0.598 176.595 177.300 -0.178 0.000 1.189 329 P CA 0.329 63.331 63.100 -0.164 0.000 0.808 329 P CB 0.601 32.261 31.700 -0.067 0.000 0.793 330 D N 2.411 122.728 120.400 -0.137 0.000 2.249 330 D HA 0.029 4.707 4.640 0.062 0.000 0.269 330 D C 0.355 176.591 176.300 -0.107 0.000 1.220 330 D CA -0.172 53.715 54.000 -0.189 0.000 1.016 330 D CB -0.050 40.753 40.800 0.004 0.000 1.133 330 D HN 0.393 nan 8.370 nan 0.000 0.533 331 H N -1.639 117.236 119.070 -0.325 0.000 3.107 331 H HA 0.309 4.904 4.556 0.065 0.000 0.342 331 H C 0.665 175.869 175.328 -0.207 0.000 1.076 331 H CA 0.871 56.665 56.048 -0.424 0.000 1.356 331 H CB -0.006 29.531 29.762 -0.374 0.000 1.281 331 H HN 0.279 nan 8.280 nan 0.000 0.604 332 G N 0.634 109.386 108.800 -0.081 0.000 2.600 332 G HA2 0.537 4.535 3.960 0.062 0.000 0.303 332 G HA3 0.537 4.535 3.960 0.062 0.000 0.303 332 G C -0.631 174.237 174.900 -0.053 0.000 1.253 332 G CA -1.241 43.852 45.100 -0.011 0.000 0.974 332 G HN 0.490 nan 8.290 nan 0.000 0.483 333 R N -0.429 120.036 120.500 -0.057 0.000 2.784 333 R HA 0.236 4.613 4.340 0.062 0.000 0.266 333 R C 0.651 176.927 176.300 -0.040 0.000 1.044 333 R CA -0.258 55.811 56.100 -0.051 0.000 1.151 333 R CB 0.640 30.900 30.300 -0.065 0.000 1.037 333 R HN 0.443 nan 8.270 nan 0.000 0.478 334 R N 3.598 124.097 120.500 -0.002 0.000 2.272 334 R HA 0.128 4.506 4.340 0.062 0.000 0.334 334 R C -0.371 175.929 176.300 -0.001 0.000 1.117 334 R CA -0.100 56.016 56.100 0.026 0.000 0.966 334 R CB -0.060 30.297 30.300 0.096 0.000 1.049 334 R HN 0.533 nan 8.270 nan 0.000 0.477 335 I N 1.784 122.323 120.570 -0.053 0.000 2.892 335 I HA 0.412 4.620 4.170 0.062 0.000 0.306 335 I C -0.710 175.436 176.117 0.048 0.000 1.078 335 I CA -0.713 60.498 61.300 -0.149 0.000 1.032 335 I CB 1.300 38.986 38.000 -0.524 0.000 1.229 335 I HN 0.799 nan 8.210 nan 0.000 0.435 336 W N 4.596 125.945 121.300 0.083 0.000 4.706 336 W HA -0.115 4.579 4.660 0.056 0.000 0.366 336 W C 1.248 177.828 176.519 0.103 0.000 1.382 336 W CA 0.953 58.309 57.345 0.018 0.000 0.832 336 W CB -2.336 27.010 29.460 -0.191 0.000 2.504 336 W HN 1.444 nan 8.180 nan 0.000 1.403 337 G N -0.467 108.504 108.800 0.285 0.000 2.168 337 G HA2 -0.345 3.652 3.960 0.062 0.000 0.257 337 G HA3 -0.345 3.652 3.960 0.062 0.000 0.257 337 G C 0.296 175.339 174.900 0.238 0.000 0.997 337 G CA 0.241 45.467 45.100 0.209 0.000 0.708 337 G HN 0.429 nan 8.290 nan 0.000 0.520 338 D N -0.073 120.516 120.400 0.315 0.000 2.520 338 D HA 0.182 4.860 4.640 0.062 0.000 0.243 338 D C 1.498 177.860 176.300 0.104 0.000 1.160 338 D CA 0.400 54.529 54.000 0.215 0.000 0.877 338 D CB 0.500 41.374 40.800 0.123 0.000 1.150 338 D HN 0.564 nan 8.370 nan 0.000 0.494 339 Q N 0.660 120.505 119.800 0.074 0.000 2.373 339 Q HA 0.007 4.385 4.340 0.062 0.000 0.210 339 Q C 0.334 176.355 176.000 0.035 0.000 0.913 339 Q CA 0.052 55.886 55.803 0.052 0.000 0.911 339 Q CB 0.282 29.050 28.738 0.051 0.000 1.040 339 Q HN 0.622 nan 8.270 nan 0.000 0.521 340 T N -0.071 114.491 114.554 0.013 0.000 2.447 340 T HA -0.165 4.222 4.350 0.062 0.000 0.224 340 T C 0.485 175.194 174.700 0.015 0.000 1.058 340 T CA 0.550 62.647 62.100 -0.005 0.000 1.224 340 T CB 0.349 69.200 68.868 -0.027 0.000 1.029 340 T HN 0.149 nan 8.240 nan 0.000 0.475 341 K N 1.487 121.889 120.400 0.004 0.000 2.360 341 K HA 0.106 4.463 4.320 0.062 0.000 0.196 341 K C 0.458 177.062 176.600 0.006 0.000 1.049 341 K CA -0.115 56.193 56.287 0.034 0.000 1.049 341 K CB 0.469 32.995 32.500 0.043 0.000 0.881 341 K HN 0.716 nan 8.250 nan 0.000 0.542 342 T N 3.537 118.056 114.554 -0.058 0.000 2.871 342 T HA -0.016 4.372 4.350 0.062 0.000 0.296 342 T C -2.026 172.678 174.700 0.007 0.000 0.998 342 T CA -1.039 61.002 62.100 -0.098 0.000 1.162 342 T CB 0.606 69.281 68.868 -0.322 0.000 0.947 342 T HN 0.089 nan 8.240 nan 0.000 0.536 343 P HA -0.254 nan 4.420 nan 0.000 0.257 343 P C 1.051 178.333 177.300 -0.031 0.000 0.790 343 P CA 1.657 64.741 63.100 -0.026 0.000 1.099 343 P CB -0.180 31.459 31.700 -0.103 0.000 0.810 344 G N -3.128 105.623 108.800 -0.082 0.000 4.291 344 G HA2 0.266 4.264 3.960 0.062 0.000 0.304 344 G HA3 0.266 4.264 3.960 0.062 0.000 0.304 344 G C -0.170 174.450 174.900 -0.466 0.000 1.264 344 G CA -0.003 44.969 45.100 -0.214 0.000 1.039 344 G HN 0.304 nan 8.290 nan 0.000 0.578 345 Y N 0.181 120.392 120.300 -0.147 0.000 2.531 345 Y HA 0.301 4.888 4.550 0.061 0.000 0.249 345 Y C 2.024 177.865 175.900 -0.098 0.000 1.168 345 Y CA -0.713 57.292 58.100 -0.158 0.000 1.226 345 Y CB 0.888 39.216 38.460 -0.220 0.000 1.177 345 Y HN 0.313 nan 8.280 nan 0.000 0.527 346 G N 0.357 109.155 108.800 -0.004 0.000 2.720 346 G HA2 -0.008 3.989 3.960 0.062 0.000 0.237 346 G HA3 -0.008 3.989 3.960 0.062 0.000 0.237 346 G C 0.874 175.755 174.900 -0.031 0.000 1.239 346 G CA -0.161 44.904 45.100 -0.060 0.000 0.847 346 G HN 0.374 nan 8.290 nan 0.000 0.593 347 L N 0.279 121.417 121.223 -0.142 0.000 2.209 347 L HA 0.152 4.529 4.340 0.062 0.000 0.207 347 L C 2.263 179.222 176.870 0.147 0.000 1.094 347 L CA 1.195 56.071 54.840 0.060 0.000 0.790 347 L CB -0.461 41.592 42.059 -0.011 0.000 0.932 347 L HN 0.589 nan 8.230 nan 0.000 0.447 348 Y N -0.029 120.340 120.300 0.116 0.000 2.090 348 Y HA -0.174 4.416 4.550 0.067 0.000 0.274 348 Y C 2.581 178.432 175.900 -0.082 0.000 1.110 348 Y CA 1.420 59.517 58.100 -0.005 0.000 1.092 348 Y CB -1.384 36.950 38.460 -0.210 0.000 0.992 348 Y HN 0.218 nan 8.280 nan 0.000 0.479 349 D N -0.272 120.140 120.400 0.020 0.000 2.182 349 D HA -0.143 4.534 4.640 0.062 0.000 0.201 349 D C 2.290 178.708 176.300 0.195 0.000 0.986 349 D CA 1.004 55.020 54.000 0.027 0.000 0.847 349 D CB -0.063 40.726 40.800 -0.019 0.000 0.942 349 D HN 0.101 nan 8.370 nan 0.000 0.467 350 R N -0.244 120.381 120.500 0.208 0.000 2.080 350 R HA -0.095 4.283 4.340 0.062 0.000 0.236 350 R C 2.233 178.761 176.300 0.382 0.000 1.137 350 R CA 1.619 57.877 56.100 0.263 0.000 0.943 350 R CB -0.368 30.043 30.300 0.185 0.000 0.846 350 R HN 0.177 nan 8.270 nan 0.000 0.431 351 A N 0.591 123.647 122.820 0.395 0.000 1.877 351 A HA -0.148 4.209 4.320 0.062 0.000 0.216 351 A C 2.165 179.863 177.584 0.189 0.000 1.186 351 A CA 1.305 53.493 52.037 0.251 0.000 0.620 351 A CB -0.688 18.410 19.000 0.164 0.000 0.822 351 A HN 0.298 nan 8.150 nan 0.000 0.443 352 L N -0.551 120.776 121.223 0.174 0.000 2.081 352 L HA -0.216 4.162 4.340 0.062 0.000 0.212 352 L C 2.805 179.756 176.870 0.136 0.000 1.080 352 L CA 1.179 56.105 54.840 0.144 0.000 0.754 352 L CB -0.930 41.189 42.059 0.099 0.000 0.893 352 L HN 0.524 nan 8.230 nan 0.000 0.433 353 G N -0.470 108.379 108.800 0.081 0.000 2.459 353 G HA2 -0.272 3.726 3.960 0.062 0.000 0.217 353 G HA3 -0.272 3.726 3.960 0.062 0.000 0.217 353 G C 1.778 176.794 174.900 0.193 0.000 1.183 353 G CA 0.909 45.928 45.100 -0.135 0.000 0.776 353 G HN 0.478 nan 8.290 nan 0.000 0.552 354 A N 0.812 123.761 122.820 0.214 0.000 1.873 354 A HA -0.142 4.215 4.320 0.062 0.000 0.218 354 A C 2.687 180.422 177.584 0.252 0.000 1.193 354 A CA 3.371 55.582 52.037 0.290 0.000 0.629 354 A CB -1.414 17.733 19.000 0.244 0.000 0.826 354 A HN 0.659 nan 8.150 nan 0.000 0.447 355 T N -3.716 110.941 114.554 0.171 0.000 2.833 355 T HA -0.229 4.159 4.350 0.062 0.000 0.269 355 T C 1.800 176.582 174.700 0.135 0.000 1.054 355 T CA 1.610 63.781 62.100 0.118 0.000 1.135 355 T CB -0.551 68.366 68.868 0.083 0.000 0.869 355 T HN 0.507 nan 8.240 nan 0.000 0.466 356 Y N 1.443 121.739 120.300 -0.007 0.000 2.224 356 Y HA 0.042 4.628 4.550 0.061 0.000 0.289 356 Y C 1.654 177.451 175.900 -0.171 0.000 1.146 356 Y CA 0.402 58.429 58.100 -0.122 0.000 1.182 356 Y CB -0.653 37.669 38.460 -0.230 0.000 0.983 356 Y HN 0.227 nan 8.280 nan 0.000 0.524 357 F N 0.482 120.392 119.950 -0.066 0.000 2.206 357 F HA -0.100 4.463 4.527 0.061 0.000 0.298 357 F C 2.094 177.945 175.800 0.085 0.000 1.090 357 F CA 1.651 59.594 58.000 -0.095 0.000 1.323 357 F CB -0.967 38.023 39.000 -0.017 0.000 1.028 357 F HN 0.097 nan 8.300 nan 0.000 0.492 358 N N -0.076 118.808 118.700 0.307 0.000 2.060 358 N HA -0.212 4.565 4.740 0.062 0.000 0.195 358 N C 2.173 177.848 175.510 0.276 0.000 1.028 358 N CA 1.168 54.431 53.050 0.356 0.000 0.861 358 N CB -0.679 37.829 38.487 0.034 0.000 1.029 358 N HN 0.361 nan 8.380 nan 0.000 0.428 359 G N 0.929 109.789 108.800 0.100 0.000 2.403 359 G HA2 -0.114 3.883 3.960 0.062 0.000 0.216 359 G HA3 -0.114 3.883 3.960 0.062 0.000 0.216 359 G C 1.501 176.420 174.900 0.031 0.000 1.154 359 G CA 0.228 45.362 45.100 0.056 0.000 0.784 359 G HN 0.118 nan 8.290 nan 0.000 0.538 360 L N -1.058 120.124 121.223 -0.067 0.000 2.027 360 L HA -0.041 4.336 4.340 0.062 0.000 0.206 360 L C 2.488 179.438 176.870 0.134 0.000 1.074 360 L CA 1.247 56.057 54.840 -0.049 0.000 0.745 360 L CB -0.523 41.405 42.059 -0.219 0.000 0.898 360 L HN 0.342 nan 8.230 nan 0.000 0.433 361 Y N 1.072 121.435 120.300 0.105 0.000 2.034 361 Y HA -0.407 4.180 4.550 0.063 0.000 0.269 361 Y C 2.809 178.789 175.900 0.134 0.000 1.125 361 Y CA 2.132 60.319 58.100 0.144 0.000 1.097 361 Y CB -0.174 38.404 38.460 0.197 0.000 0.978 361 Y HN 0.178 nan 8.280 nan 0.000 0.480 362 E N 0.281 120.523 120.200 0.070 0.000 2.113 362 E HA -0.383 4.005 4.350 0.062 0.000 0.210 362 E C 2.127 178.703 176.600 -0.039 0.000 1.040 362 E CA 1.722 58.120 56.400 -0.002 0.000 0.847 362 E CB -0.480 29.346 29.700 0.209 0.000 0.755 362 E HN 0.604 nan 8.360 nan 0.000 0.459 363 A N 0.962 123.792 122.820 0.016 0.000 1.877 363 A HA -0.207 4.150 4.320 0.062 0.000 0.216 363 A C 2.038 179.615 177.584 -0.011 0.000 1.186 363 A CA 1.680 53.722 52.037 0.008 0.000 0.620 363 A CB -0.620 18.394 19.000 0.024 0.000 0.822 363 A HN 0.320 nan 8.150 nan 0.000 0.443 364 N N -0.558 118.138 118.700 -0.007 0.000 2.188 364 N HA -0.098 4.680 4.740 0.062 0.000 0.184 364 N C 1.798 177.283 175.510 -0.041 0.000 1.018 364 N CA 1.322 54.373 53.050 0.002 0.000 0.858 364 N CB -0.358 38.160 38.487 0.052 0.000 0.989 364 N HN 0.376 nan 8.380 nan 0.000 0.426 365 M N 1.125 120.642 119.600 -0.138 0.000 2.180 365 M HA -0.157 4.360 4.480 0.062 0.000 0.260 365 M C 1.935 178.178 176.300 -0.096 0.000 1.071 365 M CA 1.485 56.676 55.300 -0.181 0.000 1.096 365 M CB -0.955 31.407 32.600 -0.398 0.000 1.276 365 M HN 0.095 nan 8.290 nan 0.000 0.426 366 R N 0.048 120.500 120.500 -0.081 0.000 2.105 366 R HA -0.079 4.299 4.340 0.062 0.000 0.239 366 R C 2.152 178.438 176.300 -0.024 0.000 1.135 366 R CA 1.610 57.685 56.100 -0.041 0.000 0.967 366 R CB -1.355 28.930 30.300 -0.024 0.000 0.861 366 R HN 0.512 nan 8.270 nan 0.000 0.442 367 A N 1.170 123.979 122.820 -0.019 0.000 1.969 367 A HA -0.002 4.356 4.320 0.062 0.000 0.218 367 A C 2.398 179.979 177.584 -0.006 0.000 1.169 367 A CA 1.574 53.608 52.037 -0.006 0.000 0.635 367 A CB -0.406 18.596 19.000 0.003 0.000 0.810 367 A HN 0.346 nan 8.150 nan 0.000 0.445 368 A N -1.790 121.023 122.820 -0.011 0.000 1.841 368 A HA 0.325 4.683 4.320 0.062 0.000 0.214 368 A C 2.064 179.641 177.584 -0.013 0.000 1.195 368 A CA 2.274 54.306 52.037 -0.010 0.000 0.611 368 A CB -0.746 18.248 19.000 -0.010 0.000 0.835 368 A HN 1.663 nan 8.150 nan 0.000 0.443 369 G N -2.241 106.548 108.800 -0.019 0.000 2.977 369 G HA2 -0.065 3.933 3.960 0.062 0.000 0.211 369 G HA3 -0.065 3.933 3.960 0.062 0.000 0.211 369 G C 0.341 175.228 174.900 -0.022 0.000 0.994 369 G CA 0.221 45.311 45.100 -0.017 0.000 0.795 369 G HN 0.489 nan 8.290 nan 0.000 0.518 370 K N 1.138 121.520 120.400 -0.030 0.000 2.149 370 K HA 0.551 4.908 4.320 0.062 0.000 0.245 370 K C 0.366 176.933 176.600 -0.056 0.000 1.024 370 K CA 0.714 56.979 56.287 -0.037 0.000 0.899 370 K CB 0.543 33.023 32.500 -0.034 0.000 1.038 370 K HN 0.266 nan 8.250 nan 0.000 0.496 371 T N 0.131 114.652 114.554 -0.055 0.000 2.815 371 T HA 0.393 4.780 4.350 0.062 0.000 0.289 371 T C -2.144 172.505 174.700 -0.086 0.000 1.000 371 T CA -1.895 60.171 62.100 -0.056 0.000 0.958 371 T CB 1.199 70.053 68.868 -0.024 0.000 0.944 371 T HN 0.324 nan 8.240 nan 0.000 0.442 372 P HA 0.516 nan 4.420 nan 0.000 0.280 372 P C -0.844 176.382 177.300 -0.123 0.000 1.278 372 P CA 0.010 62.967 63.100 -0.239 0.000 0.787 372 P CB 0.356 31.906 31.700 -0.250 0.000 1.163 373 D N -2.972 117.270 120.400 -0.263 0.000 2.734 373 D HA 0.490 5.168 4.640 0.062 0.000 0.224 373 D C -1.582 174.438 176.300 -0.467 0.000 1.222 373 D CA -0.393 53.502 54.000 -0.175 0.000 0.761 373 D CB 0.590 41.361 40.800 -0.049 0.000 1.569 373 D HN 0.142 nan 8.370 nan 0.000 0.477 374 F N 0.286 120.313 119.950 0.128 0.000 2.876 374 F HA 0.531 5.096 4.527 0.062 0.000 0.358 374 F C 1.831 177.676 175.800 0.074 0.000 1.209 374 F CA -0.735 57.333 58.000 0.113 0.000 1.051 374 F CB 0.744 39.809 39.000 0.108 0.000 1.474 374 F HN 0.414 nan 8.300 nan 0.000 0.521 375 G N 0.395 109.362 108.800 0.279 0.000 2.807 375 G HA2 0.010 4.008 3.960 0.062 0.000 0.207 375 G HA3 0.010 4.008 3.960 0.062 0.000 0.207 375 G C 0.263 175.230 174.900 0.112 0.000 1.151 375 G CA 0.192 45.381 45.100 0.148 0.000 0.800 375 G HN 0.274 nan 8.290 nan 0.000 0.523 376 I N 0.950 121.605 120.570 0.141 0.000 2.494 376 I HA 0.111 4.318 4.170 0.062 0.000 0.289 376 I C 1.079 177.236 176.117 0.067 0.000 1.106 376 I CA -0.221 61.140 61.300 0.102 0.000 1.369 376 I CB 1.159 39.238 38.000 0.131 0.000 1.410 376 I HN -0.062 nan 8.210 nan 0.000 0.523 377 K N 5.270 125.697 120.400 0.045 0.000 2.253 377 K HA 0.413 4.770 4.320 0.062 0.000 0.225 377 K C 0.295 176.910 176.600 0.025 0.000 1.037 377 K CA 0.234 56.539 56.287 0.030 0.000 0.928 377 K CB -0.296 32.216 32.500 0.021 0.000 1.057 377 K HN 0.491 nan 8.250 nan 0.000 0.462 378 A N 2.119 124.951 122.820 0.020 0.000 2.260 378 A HA 0.306 4.664 4.320 0.062 0.000 0.314 378 A C 0.621 178.215 177.584 0.017 0.000 1.257 378 A CA -0.335 51.712 52.037 0.016 0.000 0.871 378 A CB 0.709 19.716 19.000 0.011 0.000 1.166 378 A HN 0.243 nan 8.150 nan 0.000 0.522 379 K N 0.511 120.921 120.400 0.017 0.000 2.160 379 K HA -0.097 4.261 4.320 0.062 0.000 0.206 379 K C 0.712 177.317 176.600 0.008 0.000 1.047 379 K CA 1.835 58.130 56.287 0.014 0.000 0.930 379 K CB 0.018 32.526 32.500 0.013 0.000 0.720 379 K HN 0.677 nan 8.250 nan 0.000 0.450 380 T N -0.800 113.759 114.554 0.007 0.000 2.868 380 T HA 0.367 4.754 4.350 0.062 0.000 0.306 380 T C -0.630 174.073 174.700 0.004 0.000 1.224 380 T CA -0.990 61.113 62.100 0.004 0.000 1.012 380 T CB 1.315 70.185 68.868 0.003 0.000 1.221 380 T HN -0.167 nan 8.240 nan 0.000 0.499 381 V N 0.000 119.915 119.914 0.002 0.000 2.409 381 V HA 0.000 4.157 4.120 0.062 0.000 0.244 381 V CA 0.000 62.301 62.300 0.002 0.000 1.235 381 V CB 0.000 31.823 31.823 0.000 0.000 1.184 381 V HN 0.000 nan 8.190 nan 0.000 0.556