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 1gqo_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSREPE VFGRQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.064 177.300 -0.394 0.000 1.155 1 P CA 0.000 62.929 63.100 -0.284 0.000 0.800 1 P CB 0.000 31.486 31.700 -0.357 0.000 0.726 2 H N 1.138 119.929 119.070 -0.465 0.000 2.589 2 H HA 0.654 5.210 4.556 -0.000 0.000 0.335 2 H C -1.042 174.133 175.328 -0.256 0.000 1.019 2 H CA -0.618 55.243 56.048 -0.312 0.000 1.213 2 H CB 0.931 30.651 29.762 -0.070 0.000 1.472 2 H HN 0.196 nan 8.280 nan 0.000 0.508 3 F N 3.885 123.965 119.950 0.216 0.000 2.538 3 F HA 0.309 4.836 4.527 -0.000 0.000 0.325 3 F C -0.459 175.138 175.800 -0.339 0.000 1.066 3 F CA -1.164 56.812 58.000 -0.039 0.000 0.946 3 F CB 1.805 40.777 39.000 -0.047 0.000 1.199 3 F HN 0.240 nan 8.300 nan 0.000 0.473 4 L N 3.943 124.931 121.223 -0.392 0.000 2.275 4 L HA 0.452 4.792 4.340 -0.000 0.000 0.288 4 L C -1.045 175.634 176.870 -0.318 0.000 1.046 4 L CA -0.743 53.693 54.840 -0.674 0.000 0.805 4 L CB 0.936 42.437 42.059 -0.930 0.000 1.193 4 L HN 0.460 nan 8.230 nan 0.000 0.426 5 I N 6.825 127.198 120.570 -0.328 0.000 2.330 5 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 5 I C -0.107 175.985 176.117 -0.041 0.000 1.025 5 I CA -0.291 60.901 61.300 -0.181 0.000 1.197 5 I CB 1.259 39.048 38.000 -0.351 0.000 1.358 5 I HN 0.481 nan 8.210 nan 0.000 0.467 6 L N 7.362 128.596 121.223 0.017 0.000 2.305 6 L HA 0.483 4.822 4.340 -0.000 0.000 0.284 6 L C -0.594 176.317 176.870 0.068 0.000 1.013 6 L CA -0.320 54.562 54.840 0.069 0.000 0.819 6 L CB 1.000 43.085 42.059 0.043 0.000 1.227 6 L HN 0.530 nan 8.230 nan 0.000 0.417 7 N N 3.004 121.735 118.700 0.051 0.000 2.314 7 N HA 0.442 5.182 4.740 -0.000 0.000 0.294 7 N C -0.078 175.413 175.510 -0.031 0.000 1.029 7 N CA -0.305 52.761 53.050 0.027 0.000 0.845 7 N CB 2.501 41.018 38.487 0.050 0.000 1.321 7 N HN 0.703 nan 8.380 nan 0.000 0.481 8 G N 1.150 109.934 108.800 -0.027 0.000 2.543 8 G HA2 0.421 4.381 3.960 -0.000 0.000 0.267 8 G HA3 0.421 4.381 3.960 -0.000 0.000 0.267 8 G C -2.615 172.266 174.900 -0.032 0.000 1.406 8 G CA -1.046 44.032 45.100 -0.036 0.000 1.048 8 G HN 0.261 nan 8.290 nan 0.000 0.548 9 P HA 0.084 nan 4.420 nan 0.000 0.268 9 P C -0.044 177.258 177.300 0.003 0.000 1.204 9 P CA 0.161 63.249 63.100 -0.019 0.000 0.768 9 P CB 0.581 32.273 31.700 -0.014 0.000 0.842 10 N N -0.097 118.603 118.700 -0.000 0.000 2.955 10 N HA -0.159 4.581 4.740 -0.000 0.000 0.230 10 N C 0.990 176.510 175.510 0.017 0.000 0.891 10 N CA 1.092 54.150 53.050 0.013 0.000 1.002 10 N CB -1.902 36.605 38.487 0.033 0.000 1.063 10 N HN 0.185 nan 8.380 nan 0.000 0.601 11 V N 2.453 122.375 119.914 0.014 0.000 2.490 11 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 11 V C 2.248 178.348 176.094 0.010 0.000 1.061 11 V CA 2.162 64.477 62.300 0.024 0.000 1.064 11 V CB -0.479 31.365 31.823 0.035 0.000 0.670 11 V HN 0.548 nan 8.190 nan 0.000 0.461 12 N N 0.917 119.610 118.700 -0.011 0.000 2.453 12 N HA -0.191 4.549 4.740 -0.000 0.000 0.183 12 N C 1.513 177.016 175.510 -0.011 0.000 1.041 12 N CA 0.923 53.961 53.050 -0.021 0.000 0.900 12 N CB -0.354 38.113 38.487 -0.033 0.000 0.961 12 N HN 0.378 nan 8.380 nan 0.000 0.443 13 R N 0.005 120.505 120.500 0.000 0.000 2.317 13 R HA 0.189 4.529 4.340 -0.000 0.000 0.208 13 R C -0.003 176.304 176.300 0.011 0.000 0.914 13 R CA -0.657 55.446 56.100 0.005 0.000 1.060 13 R CB -0.354 29.952 30.300 0.010 0.000 1.015 13 R HN 0.144 nan 8.270 nan 0.000 0.498 14 L N 1.468 122.700 121.223 0.015 0.000 2.700 14 L HA -0.029 4.311 4.340 -0.000 0.000 0.276 14 L C 1.332 178.211 176.870 0.014 0.000 1.200 14 L CA 1.459 56.312 54.840 0.021 0.000 0.951 14 L CB -0.631 41.444 42.059 0.026 0.000 1.226 14 L HN 0.679 nan 8.230 nan 0.000 0.489 15 G N 2.309 111.120 108.800 0.019 0.000 2.136 15 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.242 15 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.242 15 G C 1.095 176.005 174.900 0.016 0.000 0.989 15 G CA 0.907 46.019 45.100 0.019 0.000 0.682 15 G HN 0.879 nan 8.290 nan 0.000 0.522 16 S N -0.492 115.217 115.700 0.014 0.000 2.447 16 S HA -0.008 4.462 4.470 -0.000 0.000 0.233 16 S C 2.054 176.663 174.600 0.015 0.000 1.006 16 S CA 1.425 59.632 58.200 0.011 0.000 0.957 16 S CB -0.087 63.118 63.200 0.010 0.000 0.773 16 S HN 0.425 nan 8.310 nan 0.000 0.507 17 R N 1.271 121.783 120.500 0.021 0.000 2.334 17 R HA 0.376 4.716 4.340 -0.000 0.000 0.212 17 R C -0.019 176.300 176.300 0.032 0.000 0.897 17 R CA 0.164 56.278 56.100 0.023 0.000 1.056 17 R CB -0.126 30.189 30.300 0.024 0.000 1.046 17 R HN 0.659 nan 8.270 nan 0.000 0.513 18 E N 2.548 122.768 120.200 0.035 0.000 2.231 18 E HA 0.257 4.607 4.350 -0.000 0.000 0.277 18 E C -2.342 174.290 176.600 0.054 0.000 0.999 18 E CA -2.222 54.210 56.400 0.054 0.000 0.827 18 E CB 1.044 30.777 29.700 0.056 0.000 1.101 18 E HN -0.104 nan 8.360 nan 0.000 0.393 19 P HA -0.043 nan 4.420 nan 0.000 0.271 19 P C 0.415 177.714 177.300 -0.003 0.000 1.233 19 P CA 0.225 63.347 63.100 0.037 0.000 0.764 19 P CB 0.771 32.518 31.700 0.078 0.000 0.825 20 E N 2.720 122.894 120.200 -0.045 0.000 2.209 20 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 20 E C 1.168 177.710 176.600 -0.097 0.000 0.993 20 E CA 1.165 57.534 56.400 -0.051 0.000 0.819 20 E CB 0.136 29.804 29.700 -0.055 0.000 0.745 20 E HN 0.161 nan 8.360 nan 0.000 0.477 21 V N 0.148 119.930 119.914 -0.219 0.000 2.809 21 V HA -0.151 3.969 4.120 -0.000 0.000 0.256 21 V C 1.581 177.473 176.094 -0.336 0.000 1.080 21 V CA 1.128 63.225 62.300 -0.337 0.000 1.102 21 V CB -0.518 30.980 31.823 -0.543 0.000 0.705 21 V HN 0.229 nan 8.190 nan 0.000 0.475 22 F N 0.620 120.569 119.950 -0.002 0.000 2.732 22 F HA 0.473 5.000 4.527 -0.000 0.000 0.303 22 F C 1.414 177.213 175.800 -0.001 0.000 1.110 22 F CA 0.393 58.392 58.000 -0.001 0.000 1.355 22 F CB -0.044 38.956 39.000 -0.000 0.000 1.081 22 F HN 0.255 nan 8.300 nan 0.000 0.565 23 G N 2.313 111.179 108.800 0.109 0.000 3.450 23 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.668 23 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.668 23 G C -0.758 174.183 174.900 0.068 0.000 0.941 23 G CA -0.695 44.447 45.100 0.070 0.000 0.766 23 G HN 0.561 nan 8.290 nan 0.000 0.451 24 R N 0.958 121.482 120.500 0.041 0.000 2.740 24 R HA 0.785 5.125 4.340 -0.000 0.000 0.273 24 R C -0.363 175.949 176.300 0.020 0.000 0.998 24 R CA -1.183 54.938 56.100 0.036 0.000 0.900 24 R CB 1.453 31.776 30.300 0.037 0.000 1.223 24 R HN 0.603 nan 8.270 nan 0.000 0.466 25 Q N 1.715 121.526 119.800 0.019 0.000 2.243 25 Q HA 0.361 4.701 4.340 -0.000 0.000 0.252 25 Q C -0.772 175.230 176.000 0.004 0.000 0.909 25 Q CA -0.495 55.313 55.803 0.010 0.000 0.922 25 Q CB 1.565 30.312 28.738 0.015 0.000 1.215 25 Q HN 0.829 nan 8.270 nan 0.000 0.427 26 T N 0.273 114.821 114.554 -0.010 0.000 2.919 26 T HA 0.257 4.607 4.350 -0.000 0.000 0.282 26 T C 0.728 175.408 174.700 -0.034 0.000 1.020 26 T CA -0.875 61.214 62.100 -0.018 0.000 0.994 26 T CB 0.702 69.555 68.868 -0.025 0.000 1.180 26 T HN 0.598 nan 8.240 nan 0.000 0.566 27 L N 0.701 121.898 121.223 -0.042 0.000 2.093 27 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 27 L C 2.533 179.331 176.870 -0.120 0.000 1.085 27 L CA 2.122 56.919 54.840 -0.072 0.000 0.755 27 L CB -1.529 40.495 42.059 -0.058 0.000 0.904 27 L HN 0.949 nan 8.230 nan 0.000 0.435 28 T N -0.380 114.112 114.554 -0.102 0.000 2.746 28 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 28 T C 1.464 176.092 174.700 -0.120 0.000 1.039 28 T CA 1.483 63.509 62.100 -0.124 0.000 1.142 28 T CB -0.338 68.475 68.868 -0.091 0.000 0.866 28 T HN 0.395 nan 8.240 nan 0.000 0.444 29 D N 1.121 121.471 120.400 -0.082 0.000 2.104 29 D HA -0.060 4.580 4.640 -0.000 0.000 0.194 29 D C 2.072 178.329 176.300 -0.072 0.000 0.994 29 D CA 0.934 54.897 54.000 -0.063 0.000 0.830 29 D CB -0.420 40.358 40.800 -0.036 0.000 0.959 29 D HN 0.367 nan 8.370 nan 0.000 0.452 30 I N 0.917 121.432 120.570 -0.090 0.000 2.286 30 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 30 I C 2.493 178.514 176.117 -0.160 0.000 1.115 30 I CA 1.028 62.262 61.300 -0.110 0.000 1.392 30 I CB -0.195 37.726 38.000 -0.132 0.000 1.065 30 I HN 0.023 nan 8.210 nan 0.000 0.418 31 E N 0.526 120.561 120.200 -0.275 0.000 2.106 31 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 31 E C 2.043 178.552 176.600 -0.152 0.000 0.984 31 E CA 1.706 57.797 56.400 -0.516 0.000 0.806 31 E CB 0.099 29.322 29.700 -0.794 0.000 0.750 31 E HN 0.405 nan 8.360 nan 0.000 0.458 32 T N 1.170 115.665 114.554 -0.099 0.000 2.674 32 T HA -0.156 4.194 4.350 -0.000 0.000 0.265 32 T C 1.343 176.095 174.700 0.087 0.000 1.039 32 T CA 1.453 63.544 62.100 -0.015 0.000 1.150 32 T CB -0.374 68.458 68.868 -0.059 0.000 0.864 32 T HN 0.190 nan 8.240 nan 0.000 0.427 33 D N 0.831 121.262 120.400 0.052 0.000 2.123 33 D HA -0.020 4.620 4.640 -0.000 0.000 0.196 33 D C 2.162 178.564 176.300 0.170 0.000 0.992 33 D CA 0.695 54.750 54.000 0.091 0.000 0.833 33 D CB -0.359 40.463 40.800 0.038 0.000 0.954 33 D HN 0.272 nan 8.370 nan 0.000 0.455 34 L N -0.470 120.858 121.223 0.176 0.000 2.017 34 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 34 L C 2.399 179.502 176.870 0.390 0.000 1.073 34 L CA 0.829 55.837 54.840 0.280 0.000 0.745 34 L CB -0.320 41.944 42.059 0.342 0.000 0.894 34 L HN -0.008 nan 8.230 nan 0.000 0.432 35 F N 0.297 120.415 119.950 0.280 0.000 2.065 35 F HA -0.366 4.161 4.527 -0.000 0.000 0.298 35 F C 2.759 178.652 175.800 0.156 0.000 1.112 35 F CA 1.918 60.057 58.000 0.233 0.000 1.212 35 F CB -0.178 38.906 39.000 0.140 0.000 0.975 35 F HN 0.121 nan 8.300 nan 0.000 0.476 36 Q N -1.147 118.860 119.800 0.344 0.000 2.170 36 Q HA -0.225 4.115 4.340 -0.000 0.000 0.203 36 Q C 2.082 178.215 176.000 0.221 0.000 0.976 36 Q CA 1.742 57.680 55.803 0.226 0.000 0.858 36 Q CB -0.461 28.377 28.738 0.168 0.000 0.907 36 Q HN 0.568 nan 8.270 nan 0.000 0.433 37 F N 0.854 120.872 119.950 0.113 0.000 2.234 37 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 37 F C 2.004 177.855 175.800 0.084 0.000 1.087 37 F CA 1.022 59.078 58.000 0.094 0.000 1.340 37 F CB -0.072 38.986 39.000 0.097 0.000 1.031 37 F HN -0.019 nan 8.300 nan 0.000 0.500 38 A N 0.181 123.106 122.820 0.176 0.000 1.930 38 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 38 A C 2.034 179.568 177.584 -0.083 0.000 1.175 38 A CA 1.622 53.668 52.037 0.016 0.000 0.627 38 A CB -1.116 17.901 19.000 0.030 0.000 0.815 38 A HN 0.382 nan 8.150 nan 0.000 0.443 39 E N -0.630 119.556 120.200 -0.022 0.000 2.023 39 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 39 E C 2.491 178.994 176.600 -0.163 0.000 1.003 39 E CA 1.277 57.622 56.400 -0.090 0.000 0.809 39 E CB -0.932 28.770 29.700 0.004 0.000 0.755 39 E HN 0.830 nan 8.360 nan 0.000 0.449 40 A N -0.005 122.770 122.820 -0.074 0.000 2.076 40 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 40 A C 2.074 179.647 177.584 -0.019 0.000 1.160 40 A CA 1.406 53.419 52.037 -0.039 0.000 0.653 40 A CB -0.414 18.564 19.000 -0.037 0.000 0.801 40 A HN 0.421 nan 8.150 nan 0.000 0.455 41 L N -3.280 117.882 121.223 -0.102 0.000 2.693 41 L HA 0.226 4.566 4.340 -0.000 0.000 0.235 41 L C 0.330 177.266 176.870 0.111 0.000 1.127 41 L CA -0.133 54.675 54.840 -0.055 0.000 0.914 41 L CB -0.139 41.778 42.059 -0.236 0.000 1.193 41 L HN 0.527 nan 8.230 nan 0.000 0.502 42 H N 0.053 119.063 119.070 -0.099 0.000 2.941 42 H HA -0.121 4.435 4.556 -0.000 0.000 0.279 42 H C -0.176 175.096 175.328 -0.093 0.000 1.247 42 H CA 0.800 56.801 56.048 -0.077 0.000 1.129 42 H CB -1.494 28.229 29.762 -0.064 0.000 1.313 42 H HN 0.512 nan 8.280 nan 0.000 0.384 43 I N -2.481 118.017 120.570 -0.118 0.000 2.740 43 I HA 0.530 4.700 4.170 -0.000 0.000 0.303 43 I C -0.165 175.839 176.117 -0.188 0.000 1.044 43 I CA -1.168 60.044 61.300 -0.147 0.000 1.064 43 I CB 2.072 40.002 38.000 -0.117 0.000 1.249 43 I HN 0.022 nan 8.210 nan 0.000 0.433 44 Q N 4.441 124.086 119.800 -0.259 0.000 2.222 44 Q HA 0.711 5.051 4.340 -0.000 0.000 0.252 44 Q C -1.287 174.584 176.000 -0.214 0.000 0.926 44 Q CA -0.725 54.876 55.803 -0.336 0.000 0.899 44 Q CB 2.520 30.876 28.738 -0.636 0.000 1.250 44 Q HN 0.561 nan 8.270 nan 0.000 0.441 45 L N 0.940 122.013 121.223 -0.251 0.000 2.388 45 L HA 0.621 4.961 4.340 -0.000 0.000 0.264 45 L C -0.622 176.101 176.870 -0.244 0.000 0.998 45 L CA -0.741 53.947 54.840 -0.254 0.000 0.817 45 L CB 2.568 44.295 42.059 -0.553 0.000 1.338 45 L HN 0.589 nan 8.230 nan 0.000 0.414 46 T N 1.483 115.931 114.554 -0.178 0.000 2.848 46 T HA 0.608 4.958 4.350 -0.000 0.000 0.285 46 T C -0.856 173.645 174.700 -0.333 0.000 0.995 46 T CA -0.344 61.725 62.100 -0.051 0.000 0.970 46 T CB 1.086 70.073 68.868 0.197 0.000 0.976 46 T HN 0.099 nan 8.240 nan 0.000 0.441 47 F N 2.671 122.661 119.950 0.066 0.000 2.443 47 F HA 0.748 5.275 4.527 -0.000 0.000 0.335 47 F C -0.327 175.581 175.800 0.179 0.000 1.104 47 F CA -1.031 57.011 58.000 0.072 0.000 1.013 47 F CB 1.280 40.318 39.000 0.064 0.000 1.136 47 F HN 0.469 nan 8.300 nan 0.000 0.470 48 F N 3.784 123.821 119.950 0.145 0.000 2.588 48 F HA 0.392 4.919 4.527 -0.000 0.000 0.314 48 F C -1.399 174.448 175.800 0.079 0.000 1.134 48 F CA -0.465 57.591 58.000 0.094 0.000 0.961 48 F CB 1.456 40.482 39.000 0.044 0.000 1.239 48 F HN 0.385 nan 8.300 nan 0.000 0.448 49 Q N 4.297 123.657 119.800 -0.734 0.000 2.375 49 Q HA 0.665 5.005 4.340 -0.000 0.000 0.271 49 Q C -1.837 173.718 176.000 -0.741 0.000 1.074 49 Q CA -0.330 55.157 55.803 -0.528 0.000 0.808 49 Q CB 2.376 30.979 28.738 -0.225 0.000 1.327 49 Q HN 0.813 nan 8.270 nan 0.000 0.441 50 S N 2.519 117.968 115.700 -0.417 0.000 2.537 50 S HA 0.423 4.893 4.470 -0.000 0.000 0.271 50 S C -0.480 174.099 174.600 -0.035 0.000 1.148 50 S CA -0.507 57.575 58.200 -0.197 0.000 0.868 50 S CB 0.959 64.098 63.200 -0.102 0.000 1.115 50 S HN 0.694 nan 8.310 nan 0.000 0.461 51 N N 1.580 120.302 118.700 0.038 0.000 2.398 51 N HA 0.085 4.825 4.740 -0.000 0.000 0.188 51 N C -0.463 174.979 175.510 -0.113 0.000 1.122 51 N CA 0.374 53.398 53.050 -0.044 0.000 0.866 51 N CB -0.046 38.385 38.487 -0.093 0.000 0.970 51 N HN 0.593 nan 8.380 nan 0.000 0.462 52 H N 0.762 119.831 119.070 -0.002 0.000 2.552 52 H HA 0.072 4.628 4.556 -0.000 0.000 0.311 52 H C 0.930 176.263 175.328 0.007 0.000 1.071 52 H CA -0.187 55.870 56.048 0.014 0.000 1.307 52 H CB 2.065 31.848 29.762 0.034 0.000 1.416 52 H HN 0.223 nan 8.280 nan 0.000 0.464 53 E N 3.438 123.673 120.200 0.059 0.000 2.049 53 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 53 E C 2.039 178.663 176.600 0.040 0.000 1.007 53 E CA 1.404 57.812 56.400 0.012 0.000 0.809 53 E CB -0.172 29.511 29.700 -0.029 0.000 0.749 53 E HN 0.919 nan 8.360 nan 0.000 0.450 54 G N 0.612 109.454 108.800 0.070 0.000 2.450 54 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 54 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 54 G C 1.165 176.089 174.900 0.040 0.000 1.130 54 G CA 1.076 46.202 45.100 0.043 0.000 0.760 54 G HN 0.281 nan 8.290 nan 0.000 0.557 55 D N 0.317 120.782 120.400 0.109 0.000 2.178 55 D HA -0.030 4.610 4.640 -0.000 0.000 0.202 55 D C 2.644 179.037 176.300 0.154 0.000 0.974 55 D CA 0.335 54.422 54.000 0.146 0.000 0.841 55 D CB -0.113 40.854 40.800 0.279 0.000 0.953 55 D HN 0.306 nan 8.370 nan 0.000 0.478 56 L N 0.268 121.564 121.223 0.122 0.000 2.072 56 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 56 L C 2.493 179.353 176.870 -0.017 0.000 1.079 56 L CA 0.633 55.527 54.840 0.089 0.000 0.752 56 L CB -0.335 41.750 42.059 0.043 0.000 0.906 56 L HN 0.014 nan 8.230 nan 0.000 0.436 57 I N 0.146 120.667 120.570 -0.082 0.000 2.163 57 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 57 I C 2.223 178.108 176.117 -0.387 0.000 1.085 57 I CA 1.343 62.498 61.300 -0.242 0.000 1.347 57 I CB -0.403 37.460 38.000 -0.228 0.000 1.044 57 I HN 0.264 nan 8.210 nan 0.000 0.408 58 D N 1.080 121.343 120.400 -0.228 0.000 2.104 58 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 58 D C 2.221 178.462 176.300 -0.100 0.000 0.994 58 D CA 1.761 55.672 54.000 -0.150 0.000 0.830 58 D CB -0.224 40.534 40.800 -0.070 0.000 0.959 58 D HN 0.367 nan 8.370 nan 0.000 0.452 59 A N 0.212 122.978 122.820 -0.091 0.000 1.969 59 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 59 A C 2.369 179.949 177.584 -0.007 0.000 1.169 59 A CA 0.791 52.781 52.037 -0.080 0.000 0.635 59 A CB -0.578 18.360 19.000 -0.104 0.000 0.810 59 A HN 0.211 nan 8.150 nan 0.000 0.445 60 I N -1.346 119.213 120.570 -0.019 0.000 2.286 60 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 60 I C 2.347 178.544 176.117 0.133 0.000 1.104 60 I CA 1.290 62.614 61.300 0.040 0.000 1.397 60 I CB -0.480 37.533 38.000 0.021 0.000 1.072 60 I HN 0.457 nan 8.210 nan 0.000 0.417 61 H N 0.279 119.360 119.070 0.018 0.000 2.353 61 H HA -0.158 4.398 4.556 -0.000 0.000 0.300 61 H C 1.824 177.158 175.328 0.010 0.000 1.090 61 H CA 1.162 57.218 56.048 0.014 0.000 1.327 61 H CB 0.096 29.863 29.762 0.008 0.000 1.383 61 H HN 0.366 nan 8.280 nan 0.000 0.508 62 E N 0.418 120.696 120.200 0.131 0.000 2.358 62 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 62 E C 2.227 178.863 176.600 0.060 0.000 1.010 62 E CA 0.387 56.823 56.400 0.060 0.000 0.856 62 E CB 0.176 29.886 29.700 0.016 0.000 0.795 62 E HN 0.426 nan 8.360 nan 0.000 0.504 63 A N 1.260 124.156 122.820 0.127 0.000 1.933 63 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 63 A C 2.042 179.707 177.584 0.135 0.000 1.175 63 A CA 1.643 53.827 52.037 0.245 0.000 0.628 63 A CB -0.380 18.764 19.000 0.240 0.000 0.814 63 A HN 0.210 nan 8.150 nan 0.000 0.444 64 E N 0.375 120.624 120.200 0.082 0.000 2.187 64 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 64 E C 1.496 178.095 176.600 -0.001 0.000 1.004 64 E CA 1.824 58.252 56.400 0.046 0.000 0.813 64 E CB -0.171 29.552 29.700 0.038 0.000 0.736 64 E HN 0.735 nan 8.360 nan 0.000 0.468 65 E N -1.121 119.055 120.200 -0.040 0.000 2.463 65 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 65 E C 1.167 177.670 176.600 -0.161 0.000 1.041 65 E CA 0.028 56.382 56.400 -0.078 0.000 0.879 65 E CB 0.423 30.082 29.700 -0.069 0.000 0.997 65 E HN 0.297 nan 8.360 nan 0.000 0.478 66 Q N -0.919 118.724 119.800 -0.262 0.000 2.104 66 Q HA 0.093 4.433 4.340 -0.000 0.000 0.240 66 Q C -0.537 175.058 176.000 -0.675 0.000 0.743 66 Q CA -0.011 55.472 55.803 -0.533 0.000 0.920 66 Q CB 0.723 28.993 28.738 -0.781 0.000 1.198 66 Q HN 0.106 nan 8.270 nan 0.000 0.465 67 Y N -0.302 119.934 120.300 -0.107 0.000 2.630 67 Y HA 0.396 4.946 4.550 -0.000 0.000 0.337 67 Y C 0.799 176.701 175.900 0.004 0.000 1.051 67 Y CA -0.565 57.471 58.100 -0.107 0.000 1.121 67 Y CB 2.022 40.413 38.460 -0.114 0.000 1.299 67 Y HN 0.019 nan 8.280 nan 0.000 0.498 68 S N -1.109 114.747 115.700 0.260 0.000 2.593 68 S HA 0.638 5.108 4.470 -0.000 0.000 0.236 68 S C 0.188 174.998 174.600 0.350 0.000 0.991 68 S CA 0.051 58.399 58.200 0.247 0.000 0.963 68 S CB 0.260 63.579 63.200 0.198 0.000 0.865 68 S HN 1.047 nan 8.310 nan 0.000 0.488 69 G N 0.706 109.743 108.800 0.396 0.000 2.411 69 G HA2 0.522 4.482 3.960 -0.000 0.000 0.295 69 G HA3 0.522 4.482 3.960 -0.000 0.000 0.295 69 G C -1.876 173.081 174.900 0.096 0.000 1.542 69 G CA -0.910 44.308 45.100 0.197 0.000 0.814 69 G HN 0.243 nan 8.290 nan 0.000 0.557 70 I N 0.489 121.045 120.570 -0.025 0.000 2.582 70 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 70 I C -0.395 175.670 176.117 -0.086 0.000 1.066 70 I CA -1.247 60.014 61.300 -0.065 0.000 1.053 70 I CB 2.487 40.461 38.000 -0.045 0.000 1.241 70 I HN 0.218 nan 8.210 nan 0.000 0.421 71 V N 6.469 126.334 119.914 -0.082 0.000 2.318 71 V HA 0.296 4.416 4.120 -0.000 0.000 0.271 71 V C -0.310 175.768 176.094 -0.027 0.000 1.030 71 V CA -0.510 61.759 62.300 -0.052 0.000 0.844 71 V CB 1.284 33.114 31.823 0.012 0.000 1.015 71 V HN 0.387 nan 8.190 nan 0.000 0.460 72 L N 5.274 126.458 121.223 -0.065 0.000 2.287 72 L HA 0.634 4.974 4.340 -0.000 0.000 0.287 72 L C -0.242 176.541 176.870 -0.145 0.000 1.022 72 L CA 0.070 54.869 54.840 -0.068 0.000 0.814 72 L CB 1.464 43.483 42.059 -0.067 0.000 1.217 72 L HN 0.606 nan 8.230 nan 0.000 0.420 73 N N 6.789 125.418 118.700 -0.119 0.000 2.626 73 N HA 0.456 5.196 4.740 -0.000 0.000 0.242 73 N C -2.329 173.089 175.510 -0.153 0.000 1.005 73 N CA -2.126 50.774 53.050 -0.250 0.000 0.905 73 N CB 1.704 40.078 38.487 -0.187 0.000 1.128 73 N HN 0.438 nan 8.380 nan 0.000 0.512 74 P HA 0.192 nan 4.420 nan 0.000 0.255 74 P C 0.732 177.997 177.300 -0.059 0.000 1.248 74 P CA 0.317 63.359 63.100 -0.096 0.000 0.807 74 P CB 0.063 31.698 31.700 -0.108 0.000 1.150 75 G N 1.312 110.102 108.800 -0.017 0.000 2.601 75 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.261 75 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.261 75 G C 1.064 176.000 174.900 0.061 0.000 1.289 75 G CA 0.122 45.257 45.100 0.058 0.000 0.920 75 G HN 0.299 nan 8.290 nan 0.000 0.571 76 A N -0.734 122.153 122.820 0.112 0.000 2.234 76 A HA 0.206 4.526 4.320 -0.000 0.000 0.216 76 A C 2.491 180.084 177.584 0.015 0.000 1.167 76 A CA 1.959 54.110 52.037 0.190 0.000 0.698 76 A CB -0.390 18.836 19.000 0.377 0.000 0.779 76 A HN 0.962 nan 8.150 nan 0.000 0.475 77 L N -0.850 120.266 121.223 -0.178 0.000 2.362 77 L HA -0.120 4.220 4.340 -0.000 0.000 0.219 77 L C 2.727 179.329 176.870 -0.446 0.000 1.134 77 L CA 0.994 55.541 54.840 -0.489 0.000 0.807 77 L CB -0.424 41.398 42.059 -0.395 0.000 0.927 77 L HN 0.516 nan 8.230 nan 0.000 0.447 78 S N -0.330 115.126 115.700 -0.407 0.000 2.374 78 S HA -0.212 4.258 4.470 -0.000 0.000 0.227 78 S C 1.900 176.260 174.600 -0.400 0.000 1.037 78 S CA 1.287 59.233 58.200 -0.422 0.000 1.024 78 S CB -0.242 62.627 63.200 -0.552 0.000 0.861 78 S HN 0.531 nan 8.310 nan 0.000 0.456 79 H N -0.891 118.206 119.070 0.044 0.000 2.551 79 H HA 0.122 4.678 4.556 -0.000 0.000 0.266 79 H C 1.208 176.596 175.328 0.101 0.000 0.977 79 H CA 1.283 57.394 56.048 0.104 0.000 1.163 79 H CB -0.232 29.681 29.762 0.251 0.000 1.381 79 H HN 0.910 nan 8.280 nan 0.000 0.581 80 Y N -2.950 117.273 120.300 -0.128 0.000 2.617 80 Y HA 0.355 4.905 4.550 -0.000 0.000 0.280 80 Y C 0.715 176.434 175.900 -0.301 0.000 1.005 80 Y CA -0.316 57.658 58.100 -0.209 0.000 1.194 80 Y CB 0.151 38.568 38.460 -0.071 0.000 1.405 80 Y HN -0.088 nan 8.280 nan 0.000 0.580 81 S N 1.695 117.096 115.700 -0.498 0.000 3.919 81 S HA 0.175 4.645 4.470 -0.000 0.000 0.245 81 S C 0.344 174.809 174.600 -0.225 0.000 1.344 81 S CA -0.377 57.597 58.200 -0.376 0.000 0.896 81 S CB -0.950 62.014 63.200 -0.393 0.000 1.557 81 S HN 0.487 nan 8.310 nan 0.000 0.468 82 Y N 1.993 122.291 120.300 -0.004 0.000 2.403 82 Y HA -0.159 4.391 4.550 -0.000 0.000 0.291 82 Y C 2.449 178.352 175.900 0.004 0.000 1.143 82 Y CA 0.948 59.056 58.100 0.012 0.000 1.257 82 Y CB -0.216 38.265 38.460 0.035 0.000 0.984 82 Y HN 0.753 nan 8.280 nan 0.000 0.550 83 A N 0.181 123.067 122.820 0.109 0.000 1.930 83 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 83 A C 2.141 179.746 177.584 0.035 0.000 1.175 83 A CA 1.364 53.445 52.037 0.074 0.000 0.627 83 A CB -0.815 18.213 19.000 0.047 0.000 0.815 83 A HN 0.510 nan 8.150 nan 0.000 0.443 84 I N -0.909 119.652 120.570 -0.016 0.000 2.315 84 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 84 I C 2.685 178.807 176.117 0.008 0.000 1.117 84 I CA 1.300 62.583 61.300 -0.028 0.000 1.404 84 I CB -0.310 37.644 38.000 -0.075 0.000 1.071 84 I HN 0.406 nan 8.210 nan 0.000 0.419 85 R N 1.211 121.725 120.500 0.023 0.000 2.081 85 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 85 R C 1.624 177.971 176.300 0.078 0.000 1.131 85 R CA 2.123 58.255 56.100 0.054 0.000 0.960 85 R CB -0.254 30.107 30.300 0.100 0.000 0.856 85 R HN 0.261 nan 8.270 nan 0.000 0.436 86 D N 0.339 120.796 120.400 0.096 0.000 2.178 86 D HA -0.077 4.563 4.640 -0.000 0.000 0.202 86 D C 1.683 178.051 176.300 0.113 0.000 0.974 86 D CA 1.339 55.397 54.000 0.096 0.000 0.841 86 D CB -0.121 40.738 40.800 0.098 0.000 0.953 86 D HN 0.407 nan 8.370 nan 0.000 0.478 87 A N 0.346 123.242 122.820 0.126 0.000 1.898 87 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 87 A C 2.457 180.127 177.584 0.143 0.000 1.181 87 A CA 0.975 53.126 52.037 0.191 0.000 0.620 87 A CB -0.646 18.394 19.000 0.067 0.000 0.819 87 A HN 0.137 nan 8.150 nan 0.000 0.442 88 V N -0.090 119.873 119.914 0.081 0.000 2.343 88 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 88 V C 2.727 178.858 176.094 0.062 0.000 1.051 88 V CA 2.292 64.629 62.300 0.063 0.000 1.036 88 V CB -0.772 31.073 31.823 0.036 0.000 0.654 88 V HN 0.539 nan 8.190 nan 0.000 0.451 89 S N 0.564 116.301 115.700 0.061 0.000 2.419 89 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 89 S C 2.017 176.644 174.600 0.044 0.000 1.016 89 S CA 1.529 59.759 58.200 0.050 0.000 0.974 89 S CB -0.279 62.951 63.200 0.050 0.000 0.786 89 S HN 0.804 nan 8.310 nan 0.000 0.492 90 S N 1.005 116.738 115.700 0.054 0.000 2.593 90 S HA 0.214 4.684 4.470 -0.000 0.000 0.217 90 S C 0.504 175.113 174.600 0.015 0.000 0.966 90 S CA -0.578 57.634 58.200 0.021 0.000 0.914 90 S CB -0.784 62.418 63.200 0.003 0.000 0.776 90 S HN 0.580 nan 8.310 nan 0.000 0.523 91 I N -1.767 118.828 120.570 0.043 0.000 3.023 91 I HA 0.656 4.826 4.170 -0.000 0.000 0.312 91 I C 0.901 177.041 176.117 0.038 0.000 1.056 91 I CA -0.782 60.543 61.300 0.041 0.000 1.033 91 I CB 1.858 39.899 38.000 0.069 0.000 1.233 91 I HN 0.039 nan 8.210 nan 0.000 0.462 92 S N 2.384 118.107 115.700 0.037 0.000 2.535 92 S HA 0.365 4.835 4.470 -0.000 0.000 0.214 92 S C 0.525 175.154 174.600 0.048 0.000 0.980 92 S CA -0.490 57.732 58.200 0.037 0.000 0.907 92 S CB -0.468 62.749 63.200 0.029 0.000 0.790 92 S HN 0.534 nan 8.310 nan 0.000 0.510 93 L N 2.862 124.120 121.223 0.059 0.000 2.436 93 L HA 0.416 4.756 4.340 -0.000 0.000 0.265 93 L C -2.220 174.688 176.870 0.064 0.000 1.168 93 L CA -2.187 52.696 54.840 0.071 0.000 0.815 93 L CB -0.073 42.041 42.059 0.091 0.000 1.109 93 L HN 0.059 nan 8.230 nan 0.000 0.462 94 P HA 0.147 nan 4.420 nan 0.000 0.276 94 P C -0.849 176.479 177.300 0.046 0.000 1.243 94 P CA -0.096 63.047 63.100 0.071 0.000 0.768 94 P CB 1.215 32.969 31.700 0.090 0.000 0.856 95 V N 4.392 124.326 119.914 0.034 0.000 2.628 95 V HA 0.357 4.477 4.120 -0.000 0.000 0.306 95 V C 0.138 176.215 176.094 -0.029 0.000 1.045 95 V CA -0.740 61.559 62.300 -0.002 0.000 0.905 95 V CB 2.386 34.208 31.823 -0.002 0.000 0.997 95 V HN 0.263 nan 8.190 nan 0.000 0.436 96 V N 3.425 123.301 119.914 -0.064 0.000 2.376 96 V HA 0.372 4.492 4.120 -0.000 0.000 0.287 96 V C 0.008 176.032 176.094 -0.116 0.000 1.015 96 V CA -0.639 61.595 62.300 -0.111 0.000 0.834 96 V CB 1.487 33.226 31.823 -0.140 0.000 1.001 96 V HN 0.966 nan 8.190 nan 0.000 0.428 97 E N 3.543 123.679 120.200 -0.106 0.000 2.338 97 E HA 0.516 4.866 4.350 -0.000 0.000 0.272 97 E C -1.282 175.216 176.600 -0.171 0.000 1.029 97 E CA -0.196 56.131 56.400 -0.121 0.000 0.872 97 E CB 1.402 31.077 29.700 -0.042 0.000 1.015 97 E HN 0.496 nan 8.360 nan 0.000 0.417 98 V N 5.152 124.877 119.914 -0.313 0.000 2.760 98 V HA 0.303 4.423 4.120 -0.000 0.000 0.309 98 V C -0.861 174.835 176.094 -0.664 0.000 1.077 98 V CA -0.807 61.254 62.300 -0.397 0.000 0.910 98 V CB 1.951 33.462 31.823 -0.519 0.000 1.008 98 V HN 0.712 nan 8.190 nan 0.000 0.424 99 H N 4.328 123.260 119.070 -0.230 0.000 2.600 99 H HA 0.427 4.983 4.556 -0.000 0.000 0.357 99 H C 0.016 175.239 175.328 -0.175 0.000 1.106 99 H CA -0.554 55.384 56.048 -0.184 0.000 1.193 99 H CB 2.732 32.406 29.762 -0.147 0.000 1.594 99 H HN 0.417 nan 8.280 nan 0.000 0.526 100 L N 1.764 122.957 121.223 -0.051 0.000 2.023 100 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 100 L C 1.369 178.231 176.870 -0.013 0.000 1.073 100 L CA 1.126 55.944 54.840 -0.037 0.000 0.745 100 L CB -0.241 41.822 42.059 0.007 0.000 0.900 100 L HN 0.523 nan 8.230 nan 0.000 0.435 101 S N -0.609 115.090 115.700 -0.002 0.000 2.632 101 S HA 0.137 4.607 4.470 -0.000 0.000 0.267 101 S C 0.271 174.833 174.600 -0.063 0.000 1.276 101 S CA -0.720 57.466 58.200 -0.024 0.000 0.998 101 S CB 0.586 63.773 63.200 -0.022 0.000 0.953 101 S HN 0.227 nan 8.310 nan 0.000 0.547 102 N N 1.334 119.991 118.700 -0.071 0.000 2.508 102 N HA 0.142 4.882 4.740 -0.000 0.000 0.253 102 N C 0.860 176.257 175.510 -0.188 0.000 1.145 102 N CA -0.333 52.654 53.050 -0.105 0.000 0.973 102 N CB -0.665 37.799 38.487 -0.039 0.000 1.305 102 N HN 0.709 nan 8.380 nan 0.000 0.506 103 L N 2.672 123.677 121.223 -0.363 0.000 2.127 103 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 103 L C 1.192 177.821 176.870 -0.402 0.000 1.089 103 L CA 1.286 55.862 54.840 -0.441 0.000 0.757 103 L CB -0.529 41.141 42.059 -0.649 0.000 0.899 103 L HN 0.586 nan 8.230 nan 0.000 0.434 104 Y N -0.272 119.876 120.300 -0.254 0.000 2.497 104 Y HA -0.086 4.464 4.550 -0.000 0.000 0.292 104 Y C 2.330 177.988 175.900 -0.403 0.000 1.137 104 Y CA 0.295 58.080 58.100 -0.526 0.000 1.285 104 Y CB -0.250 37.983 38.460 -0.380 0.000 0.991 104 Y HN 0.153 nan 8.280 nan 0.000 0.556 105 A N -0.198 122.579 122.820 -0.072 0.000 2.387 105 A HA 0.244 4.564 4.320 -0.000 0.000 0.234 105 A C 1.010 178.597 177.584 0.006 0.000 1.253 105 A CA -0.288 51.735 52.037 -0.024 0.000 0.894 105 A CB -0.052 18.935 19.000 -0.021 0.000 0.963 105 A HN 0.235 nan 8.150 nan 0.000 0.508 106 R N -0.172 120.338 120.500 0.017 0.000 2.936 106 R HA 0.466 4.806 4.340 -0.000 0.000 0.218 106 R C -0.667 175.621 176.300 -0.021 0.000 1.528 106 R CA -0.922 55.163 56.100 -0.025 0.000 1.005 106 R CB 0.110 30.341 30.300 -0.115 0.000 2.099 106 R HN 0.229 nan 8.270 nan 0.000 0.527 107 E N 1.462 121.530 120.200 -0.220 0.000 2.415 107 E HA -0.098 4.252 4.350 -0.000 0.000 0.262 107 E C 0.509 176.710 176.600 -0.666 0.000 1.038 107 E CA 0.246 56.440 56.400 -0.343 0.000 0.921 107 E CB 0.484 29.983 29.700 -0.335 0.000 0.950 107 E HN 0.514 nan 8.360 nan 0.000 0.438 108 E N 1.950 121.736 120.200 -0.690 0.000 2.160 108 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 108 E C 1.478 177.670 176.600 -0.680 0.000 0.991 108 E CA 1.103 56.897 56.400 -1.010 0.000 0.810 108 E CB -0.130 29.322 29.700 -0.413 0.000 0.742 108 E HN 0.696 nan 8.360 nan 0.000 0.466 109 F N 0.401 120.125 119.950 -0.377 0.000 2.269 109 F HA -0.026 4.501 4.527 -0.000 0.000 0.301 109 F C 1.796 177.306 175.800 -0.484 0.000 1.082 109 F CA 0.750 58.569 58.000 -0.301 0.000 1.360 109 F CB -0.391 38.489 39.000 -0.199 0.000 1.041 109 F HN -0.155 nan 8.300 nan 0.000 0.512 110 R N 0.025 119.769 120.500 -1.261 0.000 2.307 110 R HA -0.000 4.340 4.340 -0.000 0.000 0.199 110 R C 1.064 177.074 176.300 -0.483 0.000 1.000 110 R CA 0.927 56.297 56.100 -1.216 0.000 1.023 110 R CB -0.874 28.878 30.300 -0.914 0.000 0.908 110 R HN 0.594 nan 8.270 nan 0.000 0.473 111 H N 0.190 119.061 119.070 -0.332 0.000 2.547 111 H HA 0.050 4.606 4.556 -0.000 0.000 0.266 111 H C 0.609 175.985 175.328 0.080 0.000 0.988 111 H CA -0.247 55.782 56.048 -0.032 0.000 1.147 111 H CB 0.337 30.134 29.762 0.058 0.000 1.365 111 H HN 0.109 nan 8.280 nan 0.000 0.589 112 Q N 1.239 121.129 119.800 0.149 0.000 2.372 112 Q HA 0.305 4.645 4.340 -0.000 0.000 0.273 112 Q C -1.375 174.763 176.000 0.229 0.000 1.078 112 Q CA -0.812 55.099 55.803 0.181 0.000 0.806 112 Q CB 2.615 31.439 28.738 0.144 0.000 1.332 112 Q HN 0.048 nan 8.270 nan 0.000 0.435 113 S N 1.696 117.488 115.700 0.153 0.000 2.449 113 S HA 0.368 4.838 4.470 -0.000 0.000 0.310 113 S C 0.717 175.345 174.600 0.047 0.000 1.096 113 S CA -0.198 58.053 58.200 0.086 0.000 1.095 113 S CB 0.977 64.208 63.200 0.052 0.000 1.007 113 S HN 0.642 nan 8.310 nan 0.000 0.474 114 V N 4.195 124.092 119.914 -0.029 0.000 3.541 114 V HA 0.286 4.406 4.120 -0.000 0.000 0.267 114 V C 1.257 177.343 176.094 -0.013 0.000 1.213 114 V CA 0.787 63.055 62.300 -0.053 0.000 1.149 114 V CB -0.869 30.746 31.823 -0.345 0.000 0.822 114 V HN 0.857 nan 8.190 nan 0.000 0.462 115 I N 0.884 121.438 120.570 -0.027 0.000 2.867 115 I HA 0.187 4.357 4.170 -0.000 0.000 0.265 115 I C 2.816 178.942 176.117 0.015 0.000 1.162 115 I CA 0.972 62.267 61.300 -0.008 0.000 1.471 115 I CB -0.397 37.581 38.000 -0.036 0.000 1.123 115 I HN 0.274 nan 8.210 nan 0.000 0.440 116 A N 1.987 124.819 122.820 0.020 0.000 1.948 116 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 116 A C -0.027 177.572 177.584 0.024 0.000 1.177 116 A CA 1.783 53.834 52.037 0.022 0.000 0.636 116 A CB -1.948 17.073 19.000 0.034 0.000 0.815 116 A HN 0.260 nan 8.150 nan 0.000 0.449 117 P HA -0.116 nan 4.420 nan 0.000 0.219 117 P C 1.273 178.593 177.300 0.034 0.000 1.146 117 P CA 1.792 64.916 63.100 0.040 0.000 0.808 117 P CB -0.185 31.550 31.700 0.058 0.000 0.779 118 V N -5.715 114.221 119.914 0.036 0.000 3.578 118 V HA 0.541 4.661 4.120 -0.000 0.000 0.290 118 V C 0.828 176.937 176.094 0.025 0.000 1.376 118 V CA 0.072 62.393 62.300 0.034 0.000 1.083 118 V CB -0.782 31.068 31.823 0.044 0.000 0.911 118 V HN -0.052 nan 8.190 nan 0.000 0.433 119 A N 0.665 123.493 122.820 0.014 0.000 2.257 119 A HA 0.598 4.918 4.320 -0.000 0.000 0.290 119 A C 1.357 178.937 177.584 -0.006 0.000 1.201 119 A CA -0.365 51.672 52.037 0.001 0.000 0.863 119 A CB 0.573 19.564 19.000 -0.016 0.000 1.256 119 A HN 0.125 nan 8.150 nan 0.000 0.506 120 K N -0.582 119.807 120.400 -0.018 0.000 2.076 120 K HA 0.157 4.477 4.320 -0.000 0.000 0.204 120 K C 0.913 177.447 176.600 -0.109 0.000 1.051 120 K CA 1.357 57.626 56.287 -0.031 0.000 0.949 120 K CB -0.165 32.338 32.500 0.005 0.000 0.726 120 K HN 0.932 nan 8.250 nan 0.000 0.443 121 G N -0.260 108.453 108.800 -0.145 0.000 2.342 121 G HA2 0.249 4.209 3.960 -0.000 0.000 0.297 121 G HA3 0.249 4.209 3.960 -0.000 0.000 0.297 121 G C -1.927 172.895 174.900 -0.130 0.000 1.313 121 G CA -0.641 44.365 45.100 -0.157 0.000 0.830 121 G HN 0.029 nan 8.290 nan 0.000 0.506 122 Q N -0.697 119.043 119.800 -0.100 0.000 2.345 122 Q HA 0.688 5.028 4.340 -0.000 0.000 0.275 122 Q C -1.584 174.385 176.000 -0.051 0.000 1.063 122 Q CA -0.791 54.979 55.803 -0.055 0.000 0.819 122 Q CB 2.317 31.064 28.738 0.015 0.000 1.356 122 Q HN 0.543 nan 8.270 nan 0.000 0.418 123 I N 3.091 123.626 120.570 -0.058 0.000 2.465 123 I HA 0.543 4.713 4.170 -0.000 0.000 0.291 123 I C -0.966 175.136 176.117 -0.024 0.000 1.014 123 I CA -1.015 60.254 61.300 -0.051 0.000 1.093 123 I CB 2.059 40.003 38.000 -0.094 0.000 1.267 123 I HN 0.333 nan 8.210 nan 0.000 0.431 124 V N 4.398 124.316 119.914 0.006 0.000 2.686 124 V HA 0.640 4.760 4.120 -0.000 0.000 0.306 124 V C 0.604 176.693 176.094 -0.009 0.000 1.065 124 V CA 0.018 62.316 62.300 -0.003 0.000 0.894 124 V CB 1.548 33.353 31.823 -0.031 0.000 1.004 124 V HN 1.050 nan 8.190 nan 0.000 0.424 125 G N 3.857 112.639 108.800 -0.031 0.000 2.176 125 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.232 125 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.232 125 G C 0.373 175.263 174.900 -0.016 0.000 0.986 125 G CA 0.261 45.347 45.100 -0.023 0.000 0.643 125 G HN 0.677 nan 8.290 nan 0.000 0.522 126 L N 1.242 122.450 121.223 -0.025 0.000 2.653 126 L HA 0.467 4.807 4.340 -0.000 0.000 0.232 126 L C 1.824 178.682 176.870 -0.020 0.000 1.169 126 L CA 0.205 55.032 54.840 -0.021 0.000 0.951 126 L CB -0.673 41.372 42.059 -0.024 0.000 1.181 126 L HN 0.911 nan 8.230 nan 0.000 0.460 127 G N 0.830 109.620 108.800 -0.017 0.000 2.601 127 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.261 127 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.261 127 G C 0.865 175.774 174.900 0.016 0.000 1.289 127 G CA 0.087 45.189 45.100 0.003 0.000 0.920 127 G HN 0.299 nan 8.290 nan 0.000 0.571 128 A N -1.164 121.696 122.820 0.068 0.000 2.070 128 A HA 0.092 4.412 4.320 -0.000 0.000 0.220 128 A C 2.119 179.777 177.584 0.122 0.000 1.159 128 A CA 2.450 54.589 52.037 0.169 0.000 0.656 128 A CB -0.468 18.611 19.000 0.133 0.000 0.800 128 A HN 1.229 nan 8.150 nan 0.000 0.453 129 E N 0.253 120.469 120.200 0.026 0.000 2.171 129 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 129 E C 1.913 178.491 176.600 -0.036 0.000 0.997 129 E CA 1.404 57.788 56.400 -0.026 0.000 0.810 129 E CB -0.757 28.927 29.700 -0.026 0.000 0.738 129 E HN 0.460 nan 8.360 nan 0.000 0.467 130 G N -0.653 108.119 108.800 -0.046 0.000 2.505 130 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 130 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 130 G C 1.253 176.092 174.900 -0.101 0.000 1.145 130 G CA 1.280 46.318 45.100 -0.104 0.000 0.761 130 G HN 0.404 nan 8.290 nan 0.000 0.571 131 Y N 0.728 120.981 120.300 -0.078 0.000 2.181 131 Y HA -0.045 4.505 4.550 -0.000 0.000 0.288 131 Y C 2.986 178.828 175.900 -0.097 0.000 1.146 131 Y CA 1.594 59.651 58.100 -0.071 0.000 1.164 131 Y CB -0.005 38.432 38.460 -0.039 0.000 0.982 131 Y HN 0.118 nan 8.280 nan 0.000 0.515 132 K N 0.121 120.495 120.400 -0.044 0.000 2.057 132 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 132 K C 1.897 178.471 176.600 -0.043 0.000 1.049 132 K CA 1.488 57.583 56.287 -0.320 0.000 0.931 132 K CB -0.378 31.663 32.500 -0.765 0.000 0.714 132 K HN 0.298 nan 8.250 nan 0.000 0.440 133 L N 0.423 121.633 121.223 -0.023 0.000 2.083 133 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 133 L C 2.592 179.505 176.870 0.071 0.000 1.083 133 L CA 1.121 55.987 54.840 0.044 0.000 0.752 133 L CB -0.661 41.405 42.059 0.012 0.000 0.899 133 L HN 0.203 nan 8.230 nan 0.000 0.433 134 A N -0.222 122.616 122.820 0.029 0.000 1.930 134 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 134 A C 2.370 179.976 177.584 0.037 0.000 1.175 134 A CA 1.478 53.529 52.037 0.022 0.000 0.627 134 A CB -0.734 18.240 19.000 -0.044 0.000 0.815 134 A HN 0.174 nan 8.150 nan 0.000 0.443 135 V N 0.060 120.014 119.914 0.067 0.000 2.343 135 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 135 V C 2.659 178.830 176.094 0.128 0.000 1.051 135 V CA 2.302 64.649 62.300 0.080 0.000 1.036 135 V CB -0.783 31.229 31.823 0.315 0.000 0.654 135 V HN 0.530 nan 8.190 nan 0.000 0.451 136 R N -1.240 119.389 120.500 0.216 0.000 2.081 136 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 136 R C 2.344 178.709 176.300 0.109 0.000 1.131 136 R CA 2.013 58.226 56.100 0.188 0.000 0.960 136 R CB -0.510 29.922 30.300 0.219 0.000 0.856 136 R HN 0.673 nan 8.270 nan 0.000 0.436 137 Y N 1.043 121.345 120.300 0.003 0.000 2.181 137 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 137 Y C 1.847 177.715 175.900 -0.054 0.000 1.146 137 Y CA 1.180 59.267 58.100 -0.021 0.000 1.164 137 Y CB -0.139 38.297 38.460 -0.040 0.000 0.982 137 Y HN -0.080 nan 8.280 nan 0.000 0.515 138 L N 0.286 121.411 121.223 -0.162 0.000 2.083 138 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 138 L C 2.446 179.206 176.870 -0.184 0.000 1.083 138 L CA 1.408 56.036 54.840 -0.354 0.000 0.752 138 L CB -1.294 40.304 42.059 -0.768 0.000 0.899 138 L HN 0.398 nan 8.230 nan 0.000 0.433 139 L N -0.779 120.436 121.223 -0.014 0.000 2.012 139 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 139 L C 2.628 179.495 176.870 -0.006 0.000 1.073 139 L CA 1.950 56.862 54.840 0.120 0.000 0.748 139 L CB -0.555 41.587 42.059 0.138 0.000 0.891 139 L HN 0.501 nan 8.230 nan 0.000 0.431 140 S N -1.393 114.246 115.700 -0.102 0.000 2.442 140 S HA -0.125 4.345 4.470 -0.000 0.000 0.236 140 S C 1.210 175.693 174.600 -0.195 0.000 1.007 140 S CA 0.416 58.536 58.200 -0.134 0.000 0.965 140 S CB -0.185 62.928 63.200 -0.145 0.000 0.773 140 S HN 0.347 nan 8.310 nan 0.000 0.504 141 Q N 0.000 119.623 119.800 -0.295 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.672 55.803 -0.218 0.000 1.022 141 Q CB 0.000 28.581 28.738 -0.262 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481