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 2r5u_1_C DATA FIRST_RESID 23 DATA SEQUENCE QPPQDLAAEQ SVLGGMLLSK DAIADVLERL RPGDFYRPAH QNVYDAILDL DATA SEQUENCE YGRGEPADAV TVAAELDRRG LLRRIGGAPY LHTLISTVPT AANAGYYASI DATA SEQUENCE VAEKALLRRL VEAGTRVVQY GYAGXXXXXX AEVVDRAQAE IYDV 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 23 Q HA 0.000 nan 4.340 nan 0.000 0.214 23 Q C 0.000 175.932 176.000 -0.114 0.000 1.003 23 Q CA 0.000 55.756 55.803 -0.079 0.000 1.022 23 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 24 P HA 0.121 nan 4.420 nan 0.000 0.264 24 P C -2.566 174.587 177.300 -0.245 0.000 1.193 24 P CA -0.472 62.513 63.100 -0.191 0.000 0.763 24 P CB -0.015 31.528 31.700 -0.260 0.000 0.810 25 P HA 0.005 nan 4.420 nan 0.000 0.261 25 P C -0.595 176.608 177.300 -0.161 0.000 1.183 25 P CA 0.504 63.529 63.100 -0.125 0.000 0.761 25 P CB 0.204 31.860 31.700 -0.073 0.000 0.785 26 Q N 1.196 120.905 119.800 -0.151 0.000 2.721 26 Q HA 0.486 4.826 4.340 0.000 0.000 0.282 26 Q C -2.033 173.925 176.000 -0.070 0.000 0.932 26 Q CA -0.912 54.814 55.803 -0.129 0.000 0.816 26 Q CB 1.348 29.922 28.738 -0.273 0.000 1.506 26 Q HN 0.139 nan 8.270 nan 0.000 0.399 27 D N 1.992 122.380 120.400 -0.021 0.000 2.346 27 D HA 0.297 4.937 4.640 0.000 0.000 0.255 27 D C 0.297 176.623 176.300 0.042 0.000 1.276 27 D CA -0.387 53.611 54.000 -0.002 0.000 0.941 27 D CB 1.108 41.903 40.800 -0.008 0.000 1.199 27 D HN 0.716 nan 8.370 nan 0.000 0.537 28 L N 1.942 123.206 121.223 0.069 0.000 2.093 28 L HA -0.066 4.274 4.340 0.000 0.000 0.208 28 L C 2.451 179.388 176.870 0.113 0.000 1.085 28 L CA 1.226 56.160 54.840 0.157 0.000 0.755 28 L CB -0.270 41.898 42.059 0.181 0.000 0.904 28 L HN 0.381 nan 8.230 nan 0.000 0.435 29 A N 0.210 123.052 122.820 0.037 0.000 1.933 29 A HA -0.143 4.177 4.320 0.000 0.000 0.218 29 A C 2.541 180.072 177.584 -0.088 0.000 1.175 29 A CA 1.663 53.684 52.037 -0.027 0.000 0.628 29 A CB -0.553 18.419 19.000 -0.046 0.000 0.814 29 A HN 0.395 nan 8.150 nan 0.000 0.444 30 A N -0.245 122.541 122.820 -0.057 0.000 1.898 30 A HA -0.145 4.175 4.320 0.000 0.000 0.216 30 A C 1.921 179.485 177.584 -0.034 0.000 1.181 30 A CA 1.550 53.549 52.037 -0.064 0.000 0.620 30 A CB -0.488 18.515 19.000 0.004 0.000 0.819 30 A HN 0.626 nan 8.150 nan 0.000 0.442 31 E N -0.321 119.887 120.200 0.013 0.000 2.058 31 E HA -0.251 4.099 4.350 0.000 0.000 0.194 31 E C 2.300 178.857 176.600 -0.072 0.000 0.997 31 E CA 1.524 57.973 56.400 0.082 0.000 0.801 31 E CB -0.232 29.634 29.700 0.277 0.000 0.746 31 E HN 0.729 nan 8.360 nan 0.000 0.450 32 Q N 0.156 119.856 119.800 -0.168 0.000 2.124 32 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 32 Q C 2.302 178.197 176.000 -0.175 0.000 0.977 32 Q CA 1.470 57.135 55.803 -0.229 0.000 0.850 32 Q CB 0.034 28.692 28.738 -0.134 0.000 0.901 32 Q HN 0.098 nan 8.270 nan 0.000 0.429 33 S N -0.001 115.584 115.700 -0.191 0.000 2.395 33 S HA -0.071 4.399 4.470 0.000 0.000 0.225 33 S C 2.121 176.697 174.600 -0.041 0.000 1.027 33 S CA 0.676 58.715 58.200 -0.268 0.000 0.965 33 S CB -0.075 62.687 63.200 -0.729 0.000 0.812 33 S HN 0.122 nan 8.310 nan 0.000 0.482 34 V N 2.540 122.499 119.914 0.074 0.000 2.255 34 V HA -0.193 3.927 4.120 0.000 0.000 0.247 34 V C 2.214 178.409 176.094 0.169 0.000 1.051 34 V CA 1.669 64.094 62.300 0.208 0.000 1.018 34 V CB -0.721 31.247 31.823 0.242 0.000 0.641 34 V HN 0.432 nan 8.190 nan 0.000 0.445 35 L N 0.088 121.373 121.223 0.103 0.000 2.046 35 L HA -0.078 4.262 4.340 0.000 0.000 0.208 35 L C 2.640 179.511 176.870 0.001 0.000 1.077 35 L CA 1.735 56.599 54.840 0.041 0.000 0.747 35 L CB -1.161 40.855 42.059 -0.073 0.000 0.896 35 L HN 0.486 nan 8.230 nan 0.000 0.432 36 G N -0.378 108.401 108.800 -0.035 0.000 2.402 36 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 36 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 36 G C 1.580 176.484 174.900 0.006 0.000 1.162 36 G CA 0.706 45.779 45.100 -0.045 0.000 0.777 36 G HN 0.479 nan 8.290 nan 0.000 0.539 37 G N 0.800 109.633 108.800 0.055 0.000 2.418 37 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 37 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 37 G C 1.895 176.828 174.900 0.056 0.000 1.158 37 G CA 0.957 46.110 45.100 0.088 0.000 0.771 37 G HN 0.416 nan 8.290 nan 0.000 0.545 38 M N -0.055 119.576 119.600 0.052 0.000 2.159 38 M HA 0.086 4.566 4.480 0.000 0.000 0.263 38 M C 2.457 178.760 176.300 0.004 0.000 1.063 38 M CA 1.008 56.317 55.300 0.016 0.000 1.110 38 M CB -0.302 32.309 32.600 0.019 0.000 1.374 38 M HN 0.122 nan 8.290 nan 0.000 0.411 39 L N -0.426 120.803 121.223 0.009 0.000 2.217 39 L HA -0.119 4.221 4.340 0.000 0.000 0.211 39 L C 1.941 178.819 176.870 0.014 0.000 1.107 39 L CA 0.714 55.558 54.840 0.006 0.000 0.783 39 L CB -0.277 41.780 42.059 -0.003 0.000 0.919 39 L HN 0.347 nan 8.230 nan 0.000 0.442 40 L N -2.062 119.172 121.223 0.018 0.000 2.554 40 L HA 0.129 4.469 4.340 0.000 0.000 0.225 40 L C 0.673 177.559 176.870 0.027 0.000 1.104 40 L CA 0.076 54.930 54.840 0.022 0.000 0.866 40 L CB 0.429 42.502 42.059 0.023 0.000 1.047 40 L HN 0.057 nan 8.230 nan 0.000 0.468 41 S N -0.611 115.105 115.700 0.027 0.000 2.626 41 S HA 0.164 4.634 4.470 0.000 0.000 0.275 41 S C 0.395 175.011 174.600 0.026 0.000 1.175 41 S CA -0.760 57.458 58.200 0.029 0.000 0.982 41 S CB 1.524 64.742 63.200 0.030 0.000 1.093 41 S HN 0.144 nan 8.310 nan 0.000 0.472 42 K N 2.836 123.264 120.400 0.046 0.000 2.057 42 K HA -0.112 4.208 4.320 0.000 0.000 0.207 42 K C 0.674 177.307 176.600 0.055 0.000 1.049 42 K CA 1.956 58.290 56.287 0.078 0.000 0.931 42 K CB -0.163 32.411 32.500 0.124 0.000 0.714 42 K HN 0.634 nan 8.250 nan 0.000 0.440 43 D N 0.495 120.921 120.400 0.044 0.000 2.182 43 D HA -0.142 4.498 4.640 0.000 0.000 0.201 43 D C 1.697 177.992 176.300 -0.008 0.000 0.986 43 D CA 1.210 55.227 54.000 0.027 0.000 0.847 43 D CB -0.165 40.650 40.800 0.026 0.000 0.942 43 D HN 0.360 nan 8.370 nan 0.000 0.467 44 A N 0.597 123.411 122.820 -0.011 0.000 1.933 44 A HA -0.155 4.165 4.320 0.000 0.000 0.218 44 A C 2.333 179.881 177.584 -0.060 0.000 1.175 44 A CA 0.898 52.925 52.037 -0.018 0.000 0.628 44 A CB -0.680 18.329 19.000 0.015 0.000 0.814 44 A HN 0.225 nan 8.150 nan 0.000 0.444 45 I N -0.180 120.310 120.570 -0.134 0.000 2.208 45 I HA -0.303 3.867 4.170 0.000 0.000 0.245 45 I C 2.969 178.895 176.117 -0.317 0.000 1.097 45 I CA 1.113 62.233 61.300 -0.299 0.000 1.363 45 I CB -0.423 37.204 38.000 -0.621 0.000 1.051 45 I HN 0.353 nan 8.210 nan 0.000 0.413 46 A N 0.552 123.227 122.820 -0.242 0.000 1.908 46 A HA -0.246 4.074 4.320 0.000 0.000 0.218 46 A C 1.986 179.535 177.584 -0.059 0.000 1.181 46 A CA 2.121 54.098 52.037 -0.100 0.000 0.627 46 A CB -0.596 18.414 19.000 0.017 0.000 0.818 46 A HN 0.364 nan 8.150 nan 0.000 0.445 47 D N -0.401 119.963 120.400 -0.059 0.000 2.144 47 D HA -0.086 4.554 4.640 0.000 0.000 0.200 47 D C 2.049 178.320 176.300 -0.048 0.000 0.978 47 D CA 1.415 55.378 54.000 -0.062 0.000 0.833 47 D CB -0.283 40.468 40.800 -0.082 0.000 0.961 47 D HN 0.242 nan 8.370 nan 0.000 0.470 48 V N 1.023 120.926 119.914 -0.018 0.000 2.453 48 V HA -0.145 3.975 4.120 0.000 0.000 0.247 48 V C 2.642 178.786 176.094 0.083 0.000 1.048 48 V CA 0.725 63.055 62.300 0.049 0.000 1.049 48 V CB -0.324 31.584 31.823 0.143 0.000 0.672 48 V HN 0.166 nan 8.190 nan 0.000 0.457 49 L N -0.017 121.234 121.223 0.047 0.000 2.081 49 L HA -0.232 4.108 4.340 0.000 0.000 0.212 49 L C 2.418 179.323 176.870 0.059 0.000 1.080 49 L CA 1.716 56.597 54.840 0.067 0.000 0.754 49 L CB -0.489 41.571 42.059 0.002 0.000 0.893 49 L HN 0.425 nan 8.230 nan 0.000 0.433 50 E N -0.711 119.502 120.200 0.021 0.000 2.511 50 E HA -0.112 4.238 4.350 0.000 0.000 0.196 50 E C 1.695 178.295 176.600 -0.001 0.000 1.066 50 E CA 0.330 56.735 56.400 0.008 0.000 0.871 50 E CB 0.210 29.902 29.700 -0.014 0.000 0.863 50 E HN 0.464 nan 8.360 nan 0.000 0.520 51 R N -0.662 119.839 120.500 0.002 0.000 2.513 51 R HA 0.298 4.638 4.340 0.000 0.000 0.245 51 R C 0.196 176.478 176.300 -0.030 0.000 0.908 51 R CA 0.006 56.091 56.100 -0.024 0.000 1.023 51 R CB 1.026 31.295 30.300 -0.052 0.000 1.338 51 R HN -0.048 nan 8.270 nan 0.000 0.575 52 L N 1.156 122.381 121.223 0.004 0.000 2.333 52 L HA 0.593 4.933 4.340 0.000 0.000 0.263 52 L C -0.599 176.299 176.870 0.047 0.000 1.014 52 L CA -1.262 53.551 54.840 -0.045 0.000 0.820 52 L CB 1.844 43.804 42.059 -0.165 0.000 1.352 52 L HN -0.092 nan 8.230 nan 0.000 0.421 53 R N 1.172 121.673 120.500 0.001 0.000 2.778 53 R HA 0.376 4.716 4.340 0.000 0.000 0.277 53 R C -2.115 174.231 176.300 0.076 0.000 0.977 53 R CA -2.119 54.039 56.100 0.097 0.000 0.950 53 R CB 1.022 31.364 30.300 0.070 0.000 1.165 53 R HN 0.218 nan 8.270 nan 0.000 0.474 54 P HA -0.146 nan 4.420 nan 0.000 0.217 54 P C 1.209 178.639 177.300 0.217 0.000 1.148 54 P CA 1.554 64.810 63.100 0.260 0.000 0.828 54 P CB 0.121 32.004 31.700 0.305 0.000 0.783 55 G N -0.596 108.282 108.800 0.131 0.000 2.509 55 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 55 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 55 G C 1.075 176.015 174.900 0.066 0.000 1.124 55 G CA 0.497 45.651 45.100 0.091 0.000 0.776 55 G HN 0.196 nan 8.290 nan 0.000 0.547 56 D N -0.021 120.383 120.400 0.007 0.000 2.269 56 D HA 0.022 4.663 4.640 0.000 0.000 0.208 56 D C 0.318 176.537 176.300 -0.134 0.000 0.963 56 D CA 0.121 54.053 54.000 -0.114 0.000 0.864 56 D CB -0.071 40.574 40.800 -0.258 0.000 0.936 56 D HN 0.269 nan 8.370 nan 0.000 0.505 57 F N 0.262 120.194 119.950 -0.030 0.000 2.456 57 F HA 0.075 4.602 4.527 0.000 0.000 0.358 57 F C 1.539 177.391 175.800 0.088 0.000 1.095 57 F CA -0.594 57.431 58.000 0.041 0.000 1.216 57 F CB 0.566 39.589 39.000 0.039 0.000 1.125 57 F HN -0.142 nan 8.300 nan 0.000 0.549 58 Y N 2.861 123.266 120.300 0.175 0.000 2.184 58 Y HA 0.028 4.578 4.550 0.000 0.000 0.290 58 Y C 1.360 177.303 175.900 0.071 0.000 1.129 58 Y CA 0.987 59.143 58.100 0.093 0.000 1.144 58 Y CB 0.212 38.708 38.460 0.059 0.000 0.995 58 Y HN 0.252 nan 8.280 nan 0.000 0.513 59 R N 1.642 122.188 120.500 0.076 0.000 2.370 59 R HA 0.035 4.375 4.340 0.000 0.000 0.309 59 R C -1.909 174.313 176.300 -0.130 0.000 1.059 59 R CA -1.256 54.753 56.100 -0.153 0.000 0.981 59 R CB 0.349 30.406 30.300 -0.404 0.000 0.972 59 R HN 0.238 nan 8.270 nan 0.000 0.437 60 P HA -0.198 nan 4.420 nan 0.000 0.216 60 P C 1.010 178.255 177.300 -0.091 0.000 1.153 60 P CA 1.567 64.602 63.100 -0.109 0.000 0.858 60 P CB 0.219 31.846 31.700 -0.120 0.000 0.789 61 A N -0.700 122.033 122.820 -0.145 0.000 1.917 61 A HA -0.286 4.034 4.320 0.000 0.000 0.219 61 A C 2.013 179.602 177.584 0.008 0.000 1.182 61 A CA 1.911 53.883 52.037 -0.108 0.000 0.633 61 A CB -1.931 16.940 19.000 -0.215 0.000 0.819 61 A HN 0.324 nan 8.150 nan 0.000 0.448 62 H N -0.793 118.252 119.070 -0.041 0.000 2.353 62 H HA -0.130 4.426 4.556 0.000 0.000 0.300 62 H C 2.425 177.497 175.328 -0.427 0.000 1.090 62 H CA 1.230 57.172 56.048 -0.177 0.000 1.327 62 H CB -0.037 29.689 29.762 -0.060 0.000 1.383 62 H HN 0.641 nan 8.280 nan 0.000 0.508 63 Q N 0.627 120.348 119.800 -0.130 0.000 2.061 63 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 63 Q C 1.954 177.943 176.000 -0.018 0.000 0.984 63 Q CA 1.310 57.061 55.803 -0.086 0.000 0.846 63 Q CB -0.041 28.716 28.738 0.032 0.000 0.902 63 Q HN 0.522 nan 8.270 nan 0.000 0.421 64 N N 0.265 118.958 118.700 -0.012 0.000 2.084 64 N HA -0.115 4.625 4.740 0.000 0.000 0.190 64 N C 1.983 177.497 175.510 0.007 0.000 1.030 64 N CA 1.142 54.195 53.050 0.005 0.000 0.849 64 N CB -0.429 38.059 38.487 0.001 0.000 1.012 64 N HN 0.056 nan 8.380 nan 0.000 0.423 65 V N 0.986 120.905 119.914 0.007 0.000 2.332 65 V HA -0.254 3.866 4.120 0.000 0.000 0.248 65 V C 2.107 178.192 176.094 -0.015 0.000 1.055 65 V CA 1.468 63.775 62.300 0.012 0.000 1.038 65 V CB -0.739 31.113 31.823 0.049 0.000 0.651 65 V HN 0.244 nan 8.190 nan 0.000 0.450 66 Y N 1.402 121.571 120.300 -0.219 0.000 2.145 66 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 66 Y C 2.412 178.265 175.900 -0.078 0.000 1.145 66 Y CA 2.053 60.027 58.100 -0.210 0.000 1.148 66 Y CB -0.397 37.814 38.460 -0.414 0.000 0.981 66 Y HN 0.320 nan 8.280 nan 0.000 0.507 67 D N 0.009 120.411 120.400 0.003 0.000 2.123 67 D HA -0.209 4.431 4.640 0.000 0.000 0.196 67 D C 2.293 178.553 176.300 -0.066 0.000 0.992 67 D CA 1.547 55.528 54.000 -0.031 0.000 0.833 67 D CB -0.668 40.153 40.800 0.034 0.000 0.954 67 D HN 0.480 nan 8.370 nan 0.000 0.455 68 A N 0.725 123.519 122.820 -0.043 0.000 1.877 68 A HA -0.161 4.159 4.320 0.000 0.000 0.216 68 A C 2.412 179.969 177.584 -0.046 0.000 1.186 68 A CA 1.084 53.103 52.037 -0.030 0.000 0.620 68 A CB -0.784 18.210 19.000 -0.011 0.000 0.822 68 A HN 0.212 nan 8.150 nan 0.000 0.443 69 I N -0.260 120.260 120.570 -0.083 0.000 2.163 69 I HA -0.269 3.901 4.170 0.000 0.000 0.243 69 I C 2.353 178.415 176.117 -0.091 0.000 1.085 69 I CA 1.174 62.420 61.300 -0.090 0.000 1.347 69 I CB -0.341 37.578 38.000 -0.135 0.000 1.044 69 I HN 0.286 nan 8.210 nan 0.000 0.408 70 L N 0.124 121.230 121.223 -0.196 0.000 2.141 70 L HA -0.224 4.116 4.340 0.000 0.000 0.209 70 L C 2.144 179.018 176.870 0.005 0.000 1.094 70 L CA 1.438 56.198 54.840 -0.133 0.000 0.763 70 L CB -0.653 41.248 42.059 -0.264 0.000 0.908 70 L HN 0.321 nan 8.230 nan 0.000 0.437 71 D N 0.350 120.739 120.400 -0.018 0.000 2.077 71 D HA -0.177 4.463 4.640 0.000 0.000 0.196 71 D C 2.379 178.690 176.300 0.020 0.000 0.986 71 D CA 1.139 55.142 54.000 0.005 0.000 0.829 71 D CB 0.012 40.810 40.800 -0.004 0.000 0.983 71 D HN 0.098 nan 8.370 nan 0.000 0.453 72 L N -0.385 120.852 121.223 0.022 0.000 1.997 72 L HA -0.259 4.081 4.340 0.000 0.000 0.216 72 L C 2.429 179.333 176.870 0.056 0.000 1.074 72 L CA 1.740 56.599 54.840 0.032 0.000 0.763 72 L CB -0.833 41.246 42.059 0.033 0.000 0.890 72 L HN 0.265 nan 8.230 nan 0.000 0.434 73 Y N 0.860 121.131 120.300 -0.048 0.000 2.165 73 Y HA -0.206 4.344 4.550 0.000 0.000 0.286 73 Y C 2.329 178.209 175.900 -0.034 0.000 1.155 73 Y CA 1.659 59.734 58.100 -0.043 0.000 1.164 73 Y CB -0.630 37.794 38.460 -0.059 0.000 0.978 73 Y HN 0.095 nan 8.280 nan 0.000 0.513 74 G N -0.428 108.382 108.800 0.016 0.000 2.509 74 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 74 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 74 G C 1.502 176.344 174.900 -0.097 0.000 1.124 74 G CA 0.452 45.517 45.100 -0.058 0.000 0.776 74 G HN 0.376 nan 8.290 nan 0.000 0.547 75 R N -0.452 120.001 120.500 -0.077 0.000 2.427 75 R HA 0.316 4.656 4.340 0.000 0.000 0.262 75 R C 1.552 177.799 176.300 -0.089 0.000 0.943 75 R CA 0.391 56.450 56.100 -0.067 0.000 1.081 75 R CB 0.368 30.647 30.300 -0.035 0.000 1.166 75 R HN 0.227 nan 8.270 nan 0.000 0.534 76 G N 1.387 110.096 108.800 -0.152 0.000 2.203 76 G HA2 -0.327 3.633 3.960 0.000 0.000 0.263 76 G HA3 -0.327 3.633 3.960 0.000 0.000 0.263 76 G C -0.226 174.625 174.900 -0.082 0.000 1.012 76 G CA 0.310 45.319 45.100 -0.152 0.000 0.749 76 G HN 0.318 nan 8.290 nan 0.000 0.512 77 E N 0.713 120.882 120.200 -0.051 0.000 2.216 77 E HA 0.562 4.912 4.350 0.000 0.000 0.279 77 E C -2.016 174.592 176.600 0.013 0.000 0.997 77 E CA -2.304 54.087 56.400 -0.015 0.000 0.817 77 E CB 0.887 30.583 29.700 -0.007 0.000 1.096 77 E HN 0.097 nan 8.360 nan 0.000 0.393 78 P HA 0.018 nan 4.420 nan 0.000 0.260 78 P C -1.359 175.964 177.300 0.039 0.000 1.172 78 P CA 0.288 63.408 63.100 0.034 0.000 0.760 78 P CB 0.545 32.258 31.700 0.022 0.000 0.773 79 A N 2.979 125.831 122.820 0.053 0.000 2.654 79 A HA 0.482 4.802 4.320 0.000 0.000 0.345 79 A C -0.102 177.498 177.584 0.028 0.000 1.368 79 A CA -0.426 51.635 52.037 0.039 0.000 0.895 79 A CB -0.255 18.772 19.000 0.046 0.000 1.143 79 A HN 0.548 nan 8.150 nan 0.000 0.490 80 D N 0.577 120.991 120.400 0.023 0.000 2.525 80 D HA 0.636 5.276 4.640 0.000 0.000 0.249 80 D C 1.195 177.506 176.300 0.019 0.000 1.072 80 D CA -0.039 53.974 54.000 0.020 0.000 1.067 80 D CB 0.946 41.759 40.800 0.022 0.000 1.282 80 D HN 0.187 nan 8.370 nan 0.000 0.587 81 A N -0.216 122.617 122.820 0.021 0.000 1.903 81 A HA -0.189 4.131 4.320 0.000 0.000 0.219 81 A C 2.111 179.710 177.584 0.025 0.000 1.191 81 A CA 2.436 54.489 52.037 0.026 0.000 0.638 81 A CB -1.239 17.784 19.000 0.037 0.000 0.823 81 A HN 0.397 nan 8.150 nan 0.000 0.451 82 V N 0.130 120.056 119.914 0.021 0.000 2.283 82 V HA -0.214 3.906 4.120 0.000 0.000 0.243 82 V C 3.021 179.124 176.094 0.016 0.000 1.039 82 V CA 2.464 64.775 62.300 0.017 0.000 1.016 82 V CB -1.468 30.363 31.823 0.013 0.000 0.650 82 V HN 0.853 nan 8.190 nan 0.000 0.449 83 T N -1.935 112.628 114.554 0.015 0.000 2.867 83 T HA -0.130 4.220 4.350 0.000 0.000 0.268 83 T C 1.825 176.533 174.700 0.014 0.000 1.057 83 T CA 1.596 63.704 62.100 0.014 0.000 1.136 83 T CB -0.429 68.447 68.868 0.014 0.000 0.874 83 T HN 0.191 nan 8.240 nan 0.000 0.466 84 V N 2.017 121.940 119.914 0.016 0.000 2.358 84 V HA -0.011 4.109 4.120 0.000 0.000 0.246 84 V C 3.259 179.364 176.094 0.019 0.000 1.047 84 V CA 1.482 63.790 62.300 0.015 0.000 1.035 84 V CB -1.373 30.458 31.823 0.012 0.000 0.658 84 V HN 0.695 nan 8.190 nan 0.000 0.452 85 A N 0.085 122.919 122.820 0.023 0.000 1.908 85 A HA -0.181 4.139 4.320 0.000 0.000 0.218 85 A C 2.433 180.029 177.584 0.020 0.000 1.181 85 A CA 2.215 54.268 52.037 0.027 0.000 0.627 85 A CB -0.805 18.213 19.000 0.029 0.000 0.818 85 A HN 0.579 nan 8.150 nan 0.000 0.445 86 A N -0.093 122.736 122.820 0.016 0.000 1.902 86 A HA -0.173 4.147 4.320 0.000 0.000 0.217 86 A C 1.994 179.584 177.584 0.010 0.000 1.181 86 A CA 2.114 54.158 52.037 0.012 0.000 0.623 86 A CB -0.510 18.495 19.000 0.009 0.000 0.818 86 A HN 0.688 nan 8.150 nan 0.000 0.443 87 E N 0.005 120.211 120.200 0.010 0.000 2.106 87 E HA -0.101 4.249 4.350 0.000 0.000 0.192 87 E C 1.786 178.392 176.600 0.009 0.000 0.984 87 E CA 1.115 57.520 56.400 0.008 0.000 0.806 87 E CB -0.369 29.335 29.700 0.006 0.000 0.750 87 E HN 0.572 nan 8.360 nan 0.000 0.458 88 L N 0.631 121.862 121.223 0.013 0.000 2.056 88 L HA -0.137 4.203 4.340 0.000 0.000 0.207 88 L C 2.319 179.196 176.870 0.012 0.000 1.078 88 L CA 1.315 56.163 54.840 0.014 0.000 0.749 88 L CB -0.442 41.631 42.059 0.023 0.000 0.901 88 L HN 0.227 nan 8.230 nan 0.000 0.433 89 D N 0.374 120.782 120.400 0.013 0.000 2.104 89 D HA -0.195 4.445 4.640 0.000 0.000 0.194 89 D C 2.334 178.639 176.300 0.007 0.000 0.994 89 D CA 1.360 55.367 54.000 0.010 0.000 0.830 89 D CB 0.080 40.886 40.800 0.011 0.000 0.959 89 D HN 0.134 nan 8.370 nan 0.000 0.452 90 R N -0.381 120.123 120.500 0.006 0.000 2.096 90 R HA -0.011 4.329 4.340 0.000 0.000 0.235 90 R C 2.251 178.554 176.300 0.004 0.000 1.127 90 R CA 0.986 57.089 56.100 0.004 0.000 0.968 90 R CB -0.039 30.264 30.300 0.004 0.000 0.861 90 R HN 0.073 nan 8.270 nan 0.000 0.440 91 R N -0.580 119.922 120.500 0.004 0.000 2.313 91 R HA 0.062 4.402 4.340 0.000 0.000 0.199 91 R C 0.671 176.972 176.300 0.002 0.000 0.958 91 R CA 0.624 56.726 56.100 0.003 0.000 1.047 91 R CB 0.453 30.755 30.300 0.004 0.000 0.955 91 R HN 0.375 nan 8.270 nan 0.000 0.481 92 G N 0.598 109.400 108.800 0.002 0.000 2.225 92 G HA2 -0.239 3.721 3.960 0.000 0.000 0.264 92 G HA3 -0.239 3.721 3.960 0.000 0.000 0.264 92 G C 0.254 175.153 174.900 -0.001 0.000 1.060 92 G CA -0.018 45.083 45.100 0.001 0.000 0.833 92 G HN 0.346 nan 8.290 nan 0.000 0.498 93 L N -1.376 119.848 121.223 0.002 0.000 3.217 93 L HA 0.312 4.652 4.340 0.000 0.000 0.288 93 L C 2.285 179.158 176.870 0.006 0.000 1.202 93 L CA 0.035 54.875 54.840 0.000 0.000 1.027 93 L CB 0.134 42.193 42.059 0.001 0.000 1.427 93 L HN 0.264 nan 8.230 nan 0.000 0.600 94 L N 1.384 122.614 121.223 0.013 0.000 2.017 94 L HA -0.197 4.143 4.340 0.000 0.000 0.208 94 L C 3.016 179.899 176.870 0.021 0.000 1.073 94 L CA 2.600 57.454 54.840 0.024 0.000 0.745 94 L CB -0.605 41.468 42.059 0.024 0.000 0.894 94 L HN 0.244 nan 8.230 nan 0.000 0.432 95 R N -0.190 120.315 120.500 0.009 0.000 2.081 95 R HA -0.099 4.241 4.340 0.000 0.000 0.235 95 R C 2.411 178.702 176.300 -0.015 0.000 1.131 95 R CA 2.342 58.442 56.100 0.001 0.000 0.960 95 R CB -1.950 28.348 30.300 -0.002 0.000 0.856 95 R HN 0.574 nan 8.270 nan 0.000 0.436 96 R N 1.230 121.718 120.500 -0.020 0.000 2.073 96 R HA 0.028 4.368 4.340 0.000 0.000 0.234 96 R C 2.458 178.719 176.300 -0.065 0.000 1.134 96 R CA 1.869 57.944 56.100 -0.041 0.000 0.952 96 R CB -1.348 28.931 30.300 -0.035 0.000 0.850 96 R HN 1.057 nan 8.270 nan 0.000 0.433 97 I N -3.135 117.411 120.570 -0.040 0.000 3.176 97 I HA 0.396 4.566 4.170 0.000 0.000 0.275 97 I C 1.494 177.561 176.117 -0.084 0.000 1.298 97 I CA 1.050 62.320 61.300 -0.049 0.000 1.445 97 I CB 0.327 38.352 38.000 0.042 0.000 1.075 97 I HN 0.478 nan 8.210 nan 0.000 0.482 98 G N -0.487 108.287 108.800 -0.044 0.000 2.168 98 G HA2 0.162 4.122 3.960 0.000 0.000 0.197 98 G HA3 0.162 4.122 3.960 0.000 0.000 0.197 98 G C 0.855 175.815 174.900 0.100 0.000 0.997 98 G CA -0.289 44.803 45.100 -0.013 0.000 0.658 98 G HN 1.523 nan 8.290 nan 0.000 0.513 99 G N -0.677 108.178 108.800 0.092 0.000 2.750 99 G HA2 0.254 4.214 3.960 0.000 0.000 0.228 99 G HA3 0.254 4.214 3.960 0.000 0.000 0.228 99 G C 1.312 176.283 174.900 0.118 0.000 1.367 99 G CA 1.306 46.459 45.100 0.088 0.000 0.871 99 G HN 1.875 nan 8.290 nan 0.000 0.560 100 A N -0.130 122.741 122.820 0.083 0.000 1.940 100 A HA 0.115 4.435 4.320 0.000 0.000 0.219 100 A C 0.772 178.420 177.584 0.107 0.000 1.176 100 A CA 2.993 55.078 52.037 0.079 0.000 0.631 100 A CB -1.356 17.671 19.000 0.045 0.000 0.814 100 A HN 0.599 nan 8.150 nan 0.000 0.446 101 P HA -0.191 nan 4.420 nan 0.000 0.215 101 P C 1.447 178.863 177.300 0.194 0.000 1.153 101 P CA 1.256 64.443 63.100 0.146 0.000 0.853 101 P CB -0.184 31.590 31.700 0.122 0.000 0.788 102 Y N 0.007 120.351 120.300 0.073 0.000 2.200 102 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 102 Y C 2.112 178.050 175.900 0.064 0.000 1.137 102 Y CA 1.155 59.294 58.100 0.065 0.000 1.163 102 Y CB -0.668 37.825 38.460 0.055 0.000 0.988 102 Y HN -0.222 nan 8.280 nan 0.000 0.518 103 L N -0.737 120.511 121.223 0.042 0.000 2.083 103 L HA -0.274 4.066 4.340 0.000 0.000 0.209 103 L C 2.394 179.234 176.870 -0.050 0.000 1.083 103 L CA 1.743 56.564 54.840 -0.031 0.000 0.752 103 L CB -0.731 41.353 42.059 0.042 0.000 0.899 103 L HN 0.342 nan 8.230 nan 0.000 0.433 104 H N -0.202 118.825 119.070 -0.072 0.000 2.389 104 H HA -0.139 4.417 4.556 0.000 0.000 0.299 104 H C 2.167 177.434 175.328 -0.103 0.000 1.081 104 H CA 2.042 58.052 56.048 -0.063 0.000 1.345 104 H CB -0.108 29.639 29.762 -0.026 0.000 1.393 104 H HN 0.082 nan 8.280 nan 0.000 0.520 105 T N 1.225 115.614 114.554 -0.276 0.000 2.684 105 T HA -0.140 4.210 4.350 0.000 0.000 0.267 105 T C 2.233 176.706 174.700 -0.379 0.000 1.036 105 T CA 1.582 63.473 62.100 -0.348 0.000 1.148 105 T CB -0.351 68.357 68.868 -0.268 0.000 0.863 105 T HN 0.253 nan 8.240 nan 0.000 0.436 106 L N 0.108 121.071 121.223 -0.435 0.000 2.012 106 L HA -0.088 4.252 4.340 0.000 0.000 0.210 106 L C 2.498 179.235 176.870 -0.223 0.000 1.073 106 L CA 1.385 56.026 54.840 -0.332 0.000 0.748 106 L CB -0.621 41.254 42.059 -0.307 0.000 0.891 106 L HN 0.246 nan 8.230 nan 0.000 0.431 107 I N -0.590 119.862 120.570 -0.197 0.000 2.315 107 I HA -0.250 3.920 4.170 0.000 0.000 0.248 107 I C 2.508 178.527 176.117 -0.163 0.000 1.117 107 I CA 1.112 62.331 61.300 -0.135 0.000 1.404 107 I CB -0.064 37.895 38.000 -0.069 0.000 1.071 107 I HN 0.192 nan 8.210 nan 0.000 0.419 108 S N -0.345 115.191 115.700 -0.274 0.000 2.402 108 S HA -0.133 4.337 4.470 0.000 0.000 0.229 108 S C 1.969 176.469 174.600 -0.166 0.000 1.021 108 S CA 1.634 59.689 58.200 -0.241 0.000 0.974 108 S CB -0.310 62.676 63.200 -0.357 0.000 0.800 108 S HN 0.451 nan 8.310 nan 0.000 0.484 109 T N 1.673 116.120 114.554 -0.178 0.000 2.851 109 T HA 0.054 4.404 4.350 0.000 0.000 0.262 109 T C 0.943 175.550 174.700 -0.155 0.000 1.043 109 T CA 0.443 62.450 62.100 -0.155 0.000 1.140 109 T CB -0.284 68.485 68.868 -0.165 0.000 0.872 109 T HN 0.270 nan 8.240 nan 0.000 0.446 110 V N 4.361 124.183 119.914 -0.154 0.000 2.539 110 V HA 0.020 4.140 4.120 0.000 0.000 0.300 110 V C -1.315 174.732 176.094 -0.078 0.000 1.019 110 V CA -1.204 61.003 62.300 -0.156 0.000 1.160 110 V CB 1.176 32.962 31.823 -0.061 0.000 0.901 110 V HN 0.226 nan 8.190 nan 0.000 0.481 111 P HA -0.002 nan 4.420 nan 0.000 0.213 111 P C 0.064 177.417 177.300 0.088 0.000 1.170 111 P CA 1.162 64.277 63.100 0.025 0.000 0.898 111 P CB 0.112 31.858 31.700 0.077 0.000 0.787 112 T N -1.629 113.041 114.554 0.192 0.000 3.011 112 T HA 0.492 4.842 4.350 0.000 0.000 0.303 112 T C 0.654 175.472 174.700 0.198 0.000 0.997 112 T CA -0.207 61.983 62.100 0.151 0.000 1.007 112 T CB 1.915 70.851 68.868 0.113 0.000 1.017 112 T HN -0.097 nan 8.240 nan 0.000 0.443 113 A N 2.484 125.379 122.820 0.125 0.000 1.930 113 A HA 0.221 4.541 4.320 0.000 0.000 0.217 113 A C 2.374 180.013 177.584 0.092 0.000 1.175 113 A CA 1.592 53.700 52.037 0.119 0.000 0.627 113 A CB -0.724 18.319 19.000 0.071 0.000 0.815 113 A HN 0.946 nan 8.150 nan 0.000 0.443 114 A N -0.057 122.801 122.820 0.064 0.000 2.178 114 A HA -0.109 4.211 4.320 0.000 0.000 0.218 114 A C 1.427 179.028 177.584 0.030 0.000 1.157 114 A CA 1.375 53.436 52.037 0.041 0.000 0.689 114 A CB -0.443 18.580 19.000 0.038 0.000 0.787 114 A HN 0.498 nan 8.150 nan 0.000 0.465 115 N N -0.163 118.541 118.700 0.007 0.000 2.314 115 N HA 0.218 4.958 4.740 0.000 0.000 0.200 115 N C 1.452 176.732 175.510 -0.383 0.000 1.135 115 N CA 0.730 53.717 53.050 -0.106 0.000 0.835 115 N CB 0.022 38.345 38.487 -0.273 0.000 0.989 115 N HN 0.428 nan 8.380 nan 0.000 0.478 116 A N 0.636 123.388 122.820 -0.112 0.000 1.948 116 A HA -0.115 4.205 4.320 0.000 0.000 0.220 116 A C 2.295 179.840 177.584 -0.064 0.000 1.177 116 A CA 1.987 54.045 52.037 0.036 0.000 0.636 116 A CB -1.029 18.035 19.000 0.108 0.000 0.815 116 A HN 0.331 nan 8.150 nan 0.000 0.449 117 G N -1.766 106.933 108.800 -0.167 0.000 2.422 117 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 117 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 117 G C 1.410 176.124 174.900 -0.310 0.000 1.146 117 G CA 1.181 46.133 45.100 -0.246 0.000 0.769 117 G HN 0.583 nan 8.290 nan 0.000 0.547 118 Y N -0.144 119.999 120.300 -0.262 0.000 2.242 118 Y HA -0.048 4.502 4.550 0.000 0.000 0.291 118 Y C 2.595 178.396 175.900 -0.164 0.000 1.137 118 Y CA 1.208 59.157 58.100 -0.251 0.000 1.181 118 Y CB -0.581 37.673 38.460 -0.343 0.000 0.989 118 Y HN 0.333 nan 8.280 nan 0.000 0.527 119 Y N -1.121 119.251 120.300 0.119 0.000 2.242 119 Y HA -0.170 4.380 4.550 -0.000 0.000 0.291 119 Y C 2.547 178.436 175.900 -0.018 0.000 1.137 119 Y CA 0.221 58.347 58.100 0.044 0.000 1.181 119 Y CB -0.571 37.910 38.460 0.035 0.000 0.989 119 Y HN 0.086 nan 8.280 nan 0.000 0.527 120 A N -0.095 122.773 122.820 0.080 0.000 1.902 120 A HA -0.195 4.125 4.320 0.000 0.000 0.217 120 A C 2.371 179.919 177.584 -0.060 0.000 1.181 120 A CA 1.928 53.949 52.037 -0.026 0.000 0.623 120 A CB -0.994 17.986 19.000 -0.033 0.000 0.818 120 A HN 0.375 nan 8.150 nan 0.000 0.443 121 S N -0.143 115.531 115.700 -0.043 0.000 2.370 121 S HA -0.165 4.305 4.470 0.000 0.000 0.226 121 S C 1.798 176.387 174.600 -0.019 0.000 1.033 121 S CA 1.603 59.780 58.200 -0.037 0.000 1.011 121 S CB -0.534 62.651 63.200 -0.025 0.000 0.852 121 S HN 0.548 nan 8.310 nan 0.000 0.457 122 I N 0.986 121.566 120.570 0.017 0.000 2.127 122 I HA -0.175 3.995 4.170 0.000 0.000 0.241 122 I C 2.188 178.284 176.117 -0.035 0.000 1.075 122 I CA 1.001 62.311 61.300 0.016 0.000 1.334 122 I CB -0.534 37.506 38.000 0.066 0.000 1.040 122 I HN 0.146 nan 8.210 nan 0.000 0.405 123 V N 1.033 120.901 119.914 -0.076 0.000 2.332 123 V HA -0.319 3.801 4.120 0.000 0.000 0.248 123 V C 2.693 178.685 176.094 -0.169 0.000 1.055 123 V CA 2.041 64.238 62.300 -0.171 0.000 1.038 123 V CB -1.116 30.492 31.823 -0.359 0.000 0.651 123 V HN 0.516 nan 8.190 nan 0.000 0.450 124 A N -0.366 122.367 122.820 -0.145 0.000 1.877 124 A HA -0.273 4.047 4.320 0.000 0.000 0.216 124 A C 2.307 179.848 177.584 -0.072 0.000 1.186 124 A CA 1.967 53.935 52.037 -0.115 0.000 0.620 124 A CB -0.531 18.415 19.000 -0.091 0.000 0.822 124 A HN 0.627 nan 8.150 nan 0.000 0.443 125 E N -0.288 119.881 120.200 -0.053 0.000 2.077 125 E HA -0.232 4.118 4.350 0.000 0.000 0.193 125 E C 1.756 178.333 176.600 -0.037 0.000 0.989 125 E CA 1.317 57.696 56.400 -0.035 0.000 0.800 125 E CB -0.034 29.653 29.700 -0.022 0.000 0.746 125 E HN 0.334 nan 8.360 nan 0.000 0.452 126 K N 0.194 120.567 120.400 -0.045 0.000 2.097 126 K HA -0.088 4.232 4.320 0.000 0.000 0.206 126 K C 2.026 178.602 176.600 -0.040 0.000 1.049 126 K CA 1.022 57.282 56.287 -0.045 0.000 0.933 126 K CB -0.411 32.058 32.500 -0.050 0.000 0.717 126 K HN 0.207 nan 8.250 nan 0.000 0.442 127 A N 1.465 124.256 122.820 -0.049 0.000 1.902 127 A HA -0.151 4.169 4.320 0.000 0.000 0.217 127 A C 2.205 179.778 177.584 -0.020 0.000 1.181 127 A CA 1.196 53.214 52.037 -0.032 0.000 0.623 127 A CB -0.539 18.424 19.000 -0.061 0.000 0.818 127 A HN 0.217 nan 8.150 nan 0.000 0.443 128 L N -0.080 121.128 121.223 -0.026 0.000 2.017 128 L HA -0.127 4.213 4.340 0.000 0.000 0.208 128 L C 2.305 179.165 176.870 -0.016 0.000 1.073 128 L CA 1.785 56.614 54.840 -0.017 0.000 0.745 128 L CB -0.627 41.422 42.059 -0.018 0.000 0.894 128 L HN 0.409 nan 8.230 nan 0.000 0.432 129 L N -0.737 120.473 121.223 -0.021 0.000 2.042 129 L HA -0.238 4.102 4.340 0.000 0.000 0.210 129 L C 2.803 179.660 176.870 -0.021 0.000 1.076 129 L CA 1.708 56.534 54.840 -0.023 0.000 0.749 129 L CB -0.552 41.490 42.059 -0.028 0.000 0.893 129 L HN 0.322 nan 8.230 nan 0.000 0.432 130 R N 0.161 120.652 120.500 -0.016 0.000 2.092 130 R HA -0.106 4.234 4.340 0.000 0.000 0.231 130 R C 2.445 178.749 176.300 0.007 0.000 1.119 130 R CA 1.034 57.133 56.100 -0.002 0.000 0.970 130 R CB 0.007 30.320 30.300 0.021 0.000 0.864 130 R HN 0.267 nan 8.270 nan 0.000 0.440 131 R N -0.003 120.500 120.500 0.004 0.000 2.115 131 R HA -0.106 4.234 4.340 0.000 0.000 0.230 131 R C 2.180 178.473 176.300 -0.011 0.000 1.111 131 R CA 0.820 56.922 56.100 0.003 0.000 0.976 131 R CB -0.286 30.016 30.300 0.004 0.000 0.870 131 R HN 0.166 nan 8.270 nan 0.000 0.445 132 L N 0.490 121.702 121.223 -0.017 0.000 2.017 132 L HA -0.168 4.173 4.340 0.000 0.000 0.208 132 L C 2.202 179.053 176.870 -0.031 0.000 1.073 132 L CA 1.512 56.335 54.840 -0.028 0.000 0.745 132 L CB -0.401 41.640 42.059 -0.029 0.000 0.894 132 L HN -0.099 nan 8.230 nan 0.000 0.432 133 V N -0.509 119.390 119.914 -0.024 0.000 2.287 133 V HA -0.348 3.772 4.120 0.000 0.000 0.248 133 V C 2.472 178.551 176.094 -0.025 0.000 1.053 133 V CA 2.135 64.421 62.300 -0.023 0.000 1.027 133 V CB -0.603 31.209 31.823 -0.018 0.000 0.646 133 V HN 0.497 nan 8.190 nan 0.000 0.447 134 E N -0.112 120.078 120.200 -0.016 0.000 2.077 134 E HA -0.200 4.150 4.350 0.000 0.000 0.193 134 E C 2.315 178.888 176.600 -0.045 0.000 0.989 134 E CA 1.329 57.717 56.400 -0.020 0.000 0.800 134 E CB -0.353 29.346 29.700 -0.001 0.000 0.746 134 E HN 0.615 nan 8.360 nan 0.000 0.452 135 A N 0.976 123.770 122.820 -0.043 0.000 1.877 135 A HA -0.114 4.206 4.320 0.000 0.000 0.216 135 A C 2.443 179.977 177.584 -0.083 0.000 1.186 135 A CA 1.767 53.769 52.037 -0.059 0.000 0.620 135 A CB -1.268 17.703 19.000 -0.049 0.000 0.822 135 A HN 0.380 nan 8.150 nan 0.000 0.443 136 G N -1.000 107.759 108.800 -0.068 0.000 2.446 136 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 136 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 136 G C 1.582 176.437 174.900 -0.075 0.000 1.168 136 G CA 1.746 46.806 45.100 -0.067 0.000 0.771 136 G HN 0.439 nan 8.290 nan 0.000 0.551 137 T N 1.183 115.696 114.554 -0.069 0.000 2.720 137 T HA -0.155 4.195 4.350 0.000 0.000 0.268 137 T C 2.413 177.036 174.700 -0.129 0.000 1.037 137 T CA 1.617 63.676 62.100 -0.069 0.000 1.144 137 T CB -0.193 68.645 68.868 -0.049 0.000 0.864 137 T HN 0.615 nan 8.240 nan 0.000 0.444 138 R N 1.671 122.051 120.500 -0.201 0.000 2.148 138 R HA 0.068 4.408 4.340 0.000 0.000 0.223 138 R C 2.540 178.458 176.300 -0.637 0.000 1.088 138 R CA 1.265 57.115 56.100 -0.416 0.000 0.985 138 R CB -1.083 28.956 30.300 -0.436 0.000 0.880 138 R HN 0.444 nan 8.270 nan 0.000 0.451 139 V N -0.006 119.706 119.914 -0.336 0.000 2.407 139 V HA -0.156 3.964 4.120 0.000 0.000 0.248 139 V C 2.163 178.198 176.094 -0.098 0.000 1.055 139 V CA 1.508 63.710 62.300 -0.163 0.000 1.049 139 V CB -0.409 31.395 31.823 -0.032 0.000 0.662 139 V HN 0.134 nan 8.190 nan 0.000 0.455 140 V N 0.799 120.658 119.914 -0.093 0.000 2.255 140 V HA -0.313 3.807 4.120 0.000 0.000 0.247 140 V C 3.377 179.494 176.094 0.040 0.000 1.051 140 V CA 3.175 65.456 62.300 -0.032 0.000 1.018 140 V CB -1.601 30.239 31.823 0.029 0.000 0.641 140 V HN 0.779 nan 8.190 nan 0.000 0.445 141 Q N -1.283 118.514 119.800 -0.005 0.000 2.135 141 Q HA -0.299 4.041 4.340 0.000 0.000 0.204 141 Q C 1.945 178.029 176.000 0.140 0.000 0.981 141 Q CA 2.339 58.174 55.803 0.055 0.000 0.856 141 Q CB -1.081 27.617 28.738 -0.067 0.000 0.902 141 Q HN 0.797 nan 8.270 nan 0.000 0.425 142 Y N 0.627 120.952 120.300 0.041 0.000 2.293 142 Y HA 0.102 4.652 4.550 0.000 0.000 0.291 142 Y C 2.721 178.617 175.900 -0.006 0.000 1.137 142 Y CA 0.405 58.516 58.100 0.019 0.000 1.202 142 Y CB -1.055 37.407 38.460 0.003 0.000 0.990 142 Y HN 0.404 nan 8.280 nan 0.000 0.537 143 G N -1.251 107.605 108.800 0.093 0.000 2.421 143 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 143 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 143 G C 1.203 176.044 174.900 -0.099 0.000 1.171 143 G CA 0.697 45.753 45.100 -0.073 0.000 0.775 143 G HN 0.379 nan 8.290 nan 0.000 0.543 144 Y N 1.281 121.612 120.300 0.052 0.000 2.561 144 Y HA 0.442 4.992 4.550 0.000 0.000 0.291 144 Y C 1.896 177.823 175.900 0.045 0.000 1.141 144 Y CA -0.397 57.725 58.100 0.038 0.000 1.303 144 Y CB -0.166 38.308 38.460 0.024 0.000 1.015 144 Y HN 0.258 nan 8.280 nan 0.000 0.547 145 A N -0.035 122.900 122.820 0.192 0.000 2.304 145 A HA 0.615 4.935 4.320 0.000 0.000 0.301 145 A C 0.968 178.603 177.584 0.085 0.000 1.132 145 A CA 0.088 52.206 52.037 0.135 0.000 0.819 145 A CB -0.237 18.854 19.000 0.151 0.000 1.094 145 A HN 0.534 nan 8.150 nan 0.000 0.492 154 E N -0.168 120.009 120.200 -0.039 0.000 2.150 154 E HA 0.132 4.482 4.350 0.000 0.000 0.193 154 E C 1.804 178.341 176.600 -0.105 0.000 0.985 154 E CA 2.076 58.440 56.400 -0.061 0.000 0.814 154 E CB -0.408 29.260 29.700 -0.053 0.000 0.752 154 E HN 0.716 nan 8.360 nan 0.000 0.466 155 V N -0.768 119.091 119.914 -0.093 0.000 3.048 155 V HA 0.152 4.272 4.120 0.000 0.000 0.241 155 V C 2.880 178.931 176.094 -0.073 0.000 1.129 155 V CA 0.997 63.215 62.300 -0.137 0.000 1.128 155 V CB 0.717 32.498 31.823 -0.070 0.000 0.849 155 V HN 0.539 nan 8.190 nan 0.000 0.475 156 V N 0.813 120.713 119.914 -0.024 0.000 2.380 156 V HA -0.345 3.775 4.120 0.000 0.000 0.251 156 V C 2.061 178.167 176.094 0.019 0.000 1.063 156 V CA 3.807 66.112 62.300 0.009 0.000 1.055 156 V CB -1.310 30.518 31.823 0.009 0.000 0.657 156 V HN 0.562 nan 8.190 nan 0.000 0.455 157 D N -0.290 120.106 120.400 -0.007 0.000 2.091 157 D HA -0.087 4.553 4.640 0.000 0.000 0.199 157 D C 2.451 178.757 176.300 0.011 0.000 0.980 157 D CA 3.097 57.102 54.000 0.007 0.000 0.831 157 D CB -0.489 40.304 40.800 -0.012 0.000 0.987 157 D HN 0.777 nan 8.370 nan 0.000 0.460 158 R N 0.245 120.709 120.500 -0.060 0.000 2.096 158 R HA 0.359 4.699 4.340 0.000 0.000 0.235 158 R C 2.779 179.137 176.300 0.096 0.000 1.127 158 R CA 2.069 58.123 56.100 -0.077 0.000 0.968 158 R CB -1.326 28.754 30.300 -0.368 0.000 0.861 158 R HN 0.778 nan 8.270 nan 0.000 0.440 159 A N -0.002 122.904 122.820 0.144 0.000 1.929 159 A HA -0.158 4.162 4.320 0.000 0.000 0.216 159 A C 2.297 179.951 177.584 0.116 0.000 1.176 159 A CA 1.515 53.706 52.037 0.257 0.000 0.628 159 A CB -0.368 18.782 19.000 0.249 0.000 0.816 159 A HN 0.667 nan 8.150 nan 0.000 0.444 160 Q N -0.578 119.285 119.800 0.104 0.000 2.061 160 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 160 Q C 2.326 178.444 176.000 0.198 0.000 0.984 160 Q CA 1.597 57.486 55.803 0.143 0.000 0.846 160 Q CB -0.338 28.525 28.738 0.208 0.000 0.902 160 Q HN 0.649 nan 8.270 nan 0.000 0.421 161 A N 1.023 123.949 122.820 0.177 0.000 1.883 161 A HA -0.232 4.088 4.320 0.000 0.000 0.217 161 A C 1.857 179.518 177.584 0.128 0.000 1.186 161 A CA 1.648 53.788 52.037 0.171 0.000 0.624 161 A CB -0.598 18.470 19.000 0.113 0.000 0.822 161 A HN 0.380 nan 8.150 nan 0.000 0.444 162 E N -0.639 119.622 120.200 0.102 0.000 2.118 162 E HA -0.209 4.141 4.350 0.000 0.000 0.195 162 E C 1.863 178.458 176.600 -0.008 0.000 0.992 162 E CA 1.710 58.148 56.400 0.063 0.000 0.804 162 E CB -0.294 29.454 29.700 0.080 0.000 0.741 162 E HN 0.856 nan 8.360 nan 0.000 0.458 163 I N -2.292 118.220 120.570 -0.097 0.000 3.645 163 I HA -0.072 4.098 4.170 0.000 0.000 0.300 163 I C 1.543 177.503 176.117 -0.262 0.000 1.260 163 I CA 0.519 61.696 61.300 -0.205 0.000 1.365 163 I CB -0.006 37.834 38.000 -0.266 0.000 1.077 163 I HN -0.116 nan 8.210 nan 0.000 0.439 164 Y N 0.126 120.438 120.300 0.021 0.000 2.519 164 Y HA 0.038 4.588 4.550 0.000 0.000 0.287 164 Y C 1.867 177.776 175.900 0.016 0.000 1.128 164 Y CA 0.655 58.765 58.100 0.016 0.000 1.282 164 Y CB -0.317 38.152 38.460 0.015 0.000 1.027 164 Y HN 0.220 nan 8.280 nan 0.000 0.551 165 D N 0.027 120.505 120.400 0.130 0.000 2.347 165 D HA -0.049 4.591 4.640 0.000 0.000 0.215 165 D C 0.878 177.209 176.300 0.052 0.000 0.976 165 D CA 0.300 54.351 54.000 0.086 0.000 0.884 165 D CB 0.069 40.913 40.800 0.074 0.000 0.915 165 D HN -0.058 nan 8.370 nan 0.000 0.526 166 V N 0.000 119.934 119.914 0.033 0.000 2.409 166 V HA 0.000 4.120 4.120 0.000 0.000 0.244 166 V CA 0.000 62.308 62.300 0.014 0.000 1.235 166 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 166 V HN 0.000 nan 8.190 nan 0.000 0.556