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 3gro_1_A DATA FIRST_RESID 30 DATA SEQUENCE PAPLPLVIWH GXGDSCCNPL SXGAIKKXVE KKIPGIYVLS LEIGKTLXED DATA SEQUENCE VENSFFLNVN SQVTTVcQAL AKDPKLQQGY NAXGFSQGGQ FLRAVAQRcP DATA SEQUENCE SPPXINLISV GGQHQGVFGL PRcPGESSHI cDFIRKTLNA GAYSKVVQER DATA SEQUENCE LVQAEYWHDP IKEDVYRNHS IFLADINQER GINESYKKNL XALKKFVXVK DATA SEQUENCE FLNDSIVDPV DSEWFGFYRS GQAKETIPLQ ETSLYTQDRL GLKEXDNAGQ DATA SEQUENCE LVFLATEGDH LQLSEEWFYA HIIPFLG 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 30 P HA 0.000 nan 4.420 nan 0.000 0.216 30 P C 0.000 177.312 177.300 0.019 0.000 1.155 30 P CA 0.000 63.108 63.100 0.014 0.000 0.800 30 P CB 0.000 31.706 31.700 0.010 0.000 0.726 31 A N 3.919 126.754 122.820 0.026 0.000 2.279 31 A HA 0.841 5.146 4.320 -0.024 0.000 0.303 31 A C -1.980 175.629 177.584 0.042 0.000 1.108 31 A CA -0.969 51.089 52.037 0.035 0.000 0.830 31 A CB -0.151 18.873 19.000 0.040 0.000 1.106 31 A HN 0.534 nan 8.150 nan 0.000 0.493 32 P HA 0.362 nan 4.420 nan 0.000 0.278 32 P C -0.774 176.574 177.300 0.081 0.000 1.238 32 P CA -0.300 62.837 63.100 0.061 0.000 0.794 32 P CB 0.517 32.256 31.700 0.065 0.000 0.955 33 L N 4.141 125.414 121.223 0.083 0.000 2.456 33 L HA 0.173 4.499 4.340 -0.024 0.000 0.272 33 L C -1.766 175.189 176.870 0.142 0.000 1.189 33 L CA -1.613 53.292 54.840 0.108 0.000 0.846 33 L CB -0.297 41.819 42.059 0.094 0.000 1.111 33 L HN 0.295 nan 8.230 nan 0.000 0.475 34 P HA 0.054 nan 4.420 nan 0.000 0.268 34 P C -0.950 176.463 177.300 0.188 0.000 1.208 34 P CA -0.277 62.953 63.100 0.217 0.000 0.777 34 P CB 0.603 32.488 31.700 0.307 0.000 0.875 35 L N 3.636 124.928 121.223 0.116 0.000 2.333 35 L HA 0.412 4.738 4.340 -0.024 0.000 0.280 35 L C -1.075 175.833 176.870 0.063 0.000 1.004 35 L CA -0.542 54.374 54.840 0.127 0.000 0.820 35 L CB 1.670 43.802 42.059 0.122 0.000 1.247 35 L HN 0.023 nan 8.230 nan 0.000 0.416 36 V N 6.714 126.713 119.914 0.142 0.000 2.394 36 V HA 0.465 4.571 4.120 -0.024 0.000 0.282 36 V C 0.202 176.390 176.094 0.157 0.000 1.031 36 V CA -0.371 61.969 62.300 0.067 0.000 0.881 36 V CB 1.424 33.253 31.823 0.010 0.000 0.982 36 V HN 0.612 nan 8.190 nan 0.000 0.451 37 I N 4.289 124.941 120.570 0.137 0.000 2.404 37 I HA 0.395 4.551 4.170 -0.024 0.000 0.293 37 I C -0.983 175.307 176.117 0.288 0.000 0.992 37 I CA -0.367 61.090 61.300 0.262 0.000 1.149 37 I CB 1.777 39.934 38.000 0.261 0.000 1.315 37 I HN 0.594 nan 8.210 nan 0.000 0.446 38 W N 7.319 128.729 121.300 0.184 0.000 2.475 38 W HA 0.338 4.986 4.660 -0.020 0.000 0.320 38 W C -0.105 176.493 176.519 0.133 0.000 1.022 38 W CA -1.001 56.402 57.345 0.097 0.000 1.240 38 W CB 0.870 30.372 29.460 0.069 0.000 1.328 38 W HN 0.626 nan 8.180 nan 0.000 0.439 39 H N 2.529 121.926 119.070 0.546 0.000 2.660 39 H HA 0.616 5.157 4.556 -0.026 0.000 0.374 39 H C 0.611 176.070 175.328 0.217 0.000 1.291 39 H CA 0.185 56.411 56.048 0.298 0.000 1.437 39 H CB 0.459 30.308 29.762 0.146 0.000 1.509 39 H HN 0.364 nan 8.280 nan 0.000 0.614 43 D N 0.433 120.805 120.400 -0.048 0.000 2.579 43 D HA 0.735 5.361 4.640 -0.024 0.000 0.257 43 D C 0.268 176.294 176.300 -0.457 0.000 1.176 43 D CA 0.208 54.127 54.000 -0.134 0.000 0.914 43 D CB 2.179 42.945 40.800 -0.055 0.000 1.431 43 D HN 0.250 nan 8.370 nan 0.000 0.454 44 S N -0.896 114.498 115.700 -0.510 0.000 2.806 44 S HA 0.353 4.809 4.470 -0.024 0.000 0.315 44 S C 1.670 175.948 174.600 -0.535 0.000 1.127 44 S CA -0.024 57.779 58.200 -0.662 0.000 0.918 44 S CB 0.587 63.632 63.200 -0.258 0.000 1.240 44 S HN 0.774 nan 8.310 nan 0.000 0.552 45 C N -0.928 118.238 119.300 -0.225 0.000 2.432 45 C HA 0.238 4.684 4.460 -0.024 0.000 0.280 45 C C 1.488 176.448 174.990 -0.050 0.000 1.353 45 C CA 0.295 59.307 59.018 -0.010 0.000 1.766 45 C CB -2.012 25.743 27.740 0.025 0.000 1.924 45 C HN 0.747 nan 8.230 nan 0.000 0.509 46 C N 1.290 120.542 119.300 -0.079 0.000 3.245 46 C HA 0.336 4.782 4.460 -0.024 0.000 0.254 46 C C 0.188 175.140 174.990 -0.064 0.000 1.931 46 C CA -0.822 58.161 59.018 -0.058 0.000 1.726 46 C CB -1.975 25.741 27.740 -0.040 0.000 3.348 46 C HN 0.695 nan 8.230 nan 0.000 0.458 47 N N 2.536 121.186 118.700 -0.084 0.000 2.442 47 N HA 0.146 4.872 4.740 -0.024 0.000 0.265 47 N C -1.560 173.908 175.510 -0.071 0.000 1.138 47 N CA -1.145 51.861 53.050 -0.074 0.000 0.956 47 N CB 1.702 40.138 38.487 -0.085 0.000 1.067 47 N HN 0.112 nan 8.380 nan 0.000 0.474 48 P HA -0.086 nan 4.420 nan 0.000 0.218 48 P C 1.162 178.427 177.300 -0.059 0.000 1.148 48 P CA 1.118 64.188 63.100 -0.050 0.000 0.822 48 P CB 0.319 31.997 31.700 -0.035 0.000 0.784 49 L N -2.360 118.827 121.223 -0.061 0.000 2.554 49 L HA 0.079 4.405 4.340 -0.024 0.000 0.226 49 L C 1.355 178.171 176.870 -0.090 0.000 1.137 49 L CA 0.353 55.155 54.840 -0.064 0.000 0.863 49 L CB -0.189 41.840 42.059 -0.050 0.000 0.985 49 L HN -0.018 nan 8.230 nan 0.000 0.451 53 A N 1.131 123.894 122.820 -0.095 0.000 1.930 53 A HA 0.204 4.510 4.320 -0.024 0.000 0.217 53 A C 2.262 179.769 177.584 -0.128 0.000 1.175 53 A CA 1.669 53.647 52.037 -0.099 0.000 0.627 53 A CB -0.370 18.567 19.000 -0.105 0.000 0.815 53 A HN 0.321 nan 8.150 nan 0.000 0.443 54 I N 0.038 120.516 120.570 -0.154 0.000 2.252 54 I HA -0.196 3.960 4.170 -0.024 0.000 0.245 54 I C 2.361 178.455 176.117 -0.040 0.000 1.102 54 I CA 1.829 63.039 61.300 -0.149 0.000 1.385 54 I CB -1.127 36.812 38.000 -0.102 0.000 1.064 54 I HN 0.451 nan 8.210 nan 0.000 0.414 55 K N 1.830 122.218 120.400 -0.020 0.000 2.026 55 K HA -0.149 4.157 4.320 -0.024 0.000 0.208 55 K C 1.499 178.109 176.600 0.018 0.000 1.048 55 K CA 1.463 57.759 56.287 0.015 0.000 0.929 55 K CB -0.045 32.452 32.500 -0.005 0.000 0.713 55 K HN 0.255 nan 8.250 nan 0.000 0.439 59 E N 1.498 121.755 120.200 0.094 0.000 2.150 59 E HA -0.148 4.188 4.350 -0.024 0.000 0.193 59 E C 2.232 178.872 176.600 0.067 0.000 0.985 59 E CA 1.836 58.281 56.400 0.075 0.000 0.814 59 E CB -0.062 29.673 29.700 0.057 0.000 0.752 59 E HN 0.689 nan 8.360 nan 0.000 0.466 60 K N 1.065 121.504 120.400 0.066 0.000 2.062 60 K HA -0.074 4.232 4.320 -0.024 0.000 0.205 60 K C 2.027 178.665 176.600 0.063 0.000 1.051 60 K CA 1.327 57.648 56.287 0.057 0.000 0.941 60 K CB -0.499 32.031 32.500 0.050 0.000 0.719 60 K HN -0.117 nan 8.250 nan 0.000 0.440 61 K N -0.752 119.698 120.400 0.083 0.000 2.426 61 K HA 0.363 4.669 4.320 -0.024 0.000 0.193 61 K C 0.181 176.821 176.600 0.067 0.000 1.028 61 K CA 0.458 56.792 56.287 0.078 0.000 1.047 61 K CB 0.060 32.623 32.500 0.106 0.000 0.821 61 K HN 0.571 nan 8.250 nan 0.000 0.513 62 I N 1.864 122.478 120.570 0.074 0.000 2.641 62 I HA 0.271 4.426 4.170 -0.024 0.000 0.275 62 I C -2.972 173.183 176.117 0.064 0.000 1.129 62 I CA -2.382 58.956 61.300 0.064 0.000 1.094 62 I CB 2.084 40.129 38.000 0.074 0.000 1.232 62 I HN -0.100 nan 8.210 nan 0.000 0.503 63 P HA 0.247 nan 4.420 nan 0.000 0.275 63 P C 0.970 178.303 177.300 0.055 0.000 1.227 63 P CA 0.412 63.542 63.100 0.051 0.000 0.781 63 P CB 1.064 32.788 31.700 0.039 0.000 0.906 64 G N 2.433 111.270 108.800 0.061 0.000 2.179 64 G HA2 -0.283 3.663 3.960 -0.024 0.000 0.260 64 G HA3 -0.283 3.663 3.960 -0.024 0.000 0.260 64 G C 0.233 175.191 174.900 0.095 0.000 0.977 64 G CA -0.216 44.925 45.100 0.069 0.000 0.641 64 G HN 0.607 nan 8.290 nan 0.000 0.533 65 I N 0.901 121.532 120.570 0.101 0.000 2.648 65 I HA 0.411 4.567 4.170 -0.024 0.000 0.284 65 I C 0.544 176.764 176.117 0.173 0.000 1.153 65 I CA -0.927 60.449 61.300 0.126 0.000 1.426 65 I CB 0.370 38.433 38.000 0.106 0.000 1.381 65 I HN 0.197 nan 8.210 nan 0.000 0.571 66 Y N 7.533 127.867 120.300 0.057 0.000 2.341 66 Y HA 0.487 5.024 4.550 -0.022 0.000 0.340 66 Y C -0.980 174.958 175.900 0.063 0.000 0.997 66 Y CA -0.723 57.407 58.100 0.050 0.000 1.149 66 Y CB 1.016 39.500 38.460 0.040 0.000 1.171 66 Y HN 0.233 nan 8.280 nan 0.000 0.494 67 V N 8.618 128.279 119.914 -0.422 0.000 2.378 67 V HA 0.289 4.395 4.120 -0.024 0.000 0.288 67 V C -0.912 174.837 176.094 -0.575 0.000 1.016 67 V CA -0.870 61.209 62.300 -0.369 0.000 0.840 67 V CB 1.269 33.028 31.823 -0.106 0.000 0.994 67 V HN 0.661 nan 8.190 nan 0.000 0.431 68 L N 4.688 125.587 121.223 -0.540 0.000 2.262 68 L HA 0.584 4.910 4.340 -0.024 0.000 0.288 68 L C 0.296 177.073 176.870 -0.154 0.000 1.035 68 L CA 0.530 55.153 54.840 -0.363 0.000 0.820 68 L CB 1.602 43.470 42.059 -0.317 0.000 1.204 68 L HN 0.627 nan 8.230 nan 0.000 0.424 69 S N 5.795 121.438 115.700 -0.095 0.000 2.410 69 S HA 0.503 4.959 4.470 -0.024 0.000 0.304 69 S C -0.144 174.432 174.600 -0.041 0.000 1.095 69 S CA -0.649 57.538 58.200 -0.022 0.000 1.089 69 S CB -0.094 63.106 63.200 0.000 0.000 0.968 69 S HN 0.597 nan 8.310 nan 0.000 0.480 70 L N 4.553 125.725 121.223 -0.085 0.000 2.455 70 L HA 0.298 4.624 4.340 -0.024 0.000 0.272 70 L C 0.711 177.517 176.870 -0.106 0.000 1.174 70 L CA 0.220 54.926 54.840 -0.223 0.000 0.869 70 L CB 0.384 42.096 42.059 -0.578 0.000 1.130 70 L HN 0.637 nan 8.230 nan 0.000 0.474 71 E N 4.309 124.450 120.200 -0.098 0.000 2.191 71 E HA 0.335 4.671 4.350 -0.024 0.000 0.263 71 E C -1.134 175.442 176.600 -0.039 0.000 0.881 71 E CA -0.757 55.640 56.400 -0.005 0.000 0.757 71 E CB 1.210 30.908 29.700 -0.003 0.000 1.147 71 E HN 0.375 nan 8.360 nan 0.000 0.414 72 I N 4.300 124.887 120.570 0.030 0.000 2.361 72 I HA 0.542 4.698 4.170 -0.024 0.000 0.282 72 I C 0.383 176.535 176.117 0.060 0.000 1.075 72 I CA -0.174 61.137 61.300 0.018 0.000 1.205 72 I CB -0.192 37.837 38.000 0.049 0.000 1.406 72 I HN 0.699 nan 8.210 nan 0.000 0.481 73 G N 3.449 112.269 108.800 0.033 0.000 2.326 73 G HA2 -0.023 3.923 3.960 -0.024 0.000 0.413 73 G HA3 -0.023 3.923 3.960 -0.024 0.000 0.413 73 G C 0.005 174.919 174.900 0.024 0.000 1.444 73 G CA -0.681 44.443 45.100 0.040 0.000 1.002 73 G HN 0.140 nan 8.290 nan 0.000 0.649 74 K N -1.007 119.407 120.400 0.023 0.000 2.228 74 K HA 0.297 4.602 4.320 -0.024 0.000 0.202 74 K C 1.645 178.253 176.600 0.014 0.000 1.051 74 K CA 2.040 58.336 56.287 0.015 0.000 0.960 74 K CB 0.064 32.572 32.500 0.014 0.000 0.743 74 K HN 1.488 nan 8.250 nan 0.000 0.458 75 T N -2.361 112.205 114.554 0.020 0.000 2.907 75 T HA 0.623 4.959 4.350 -0.024 0.000 0.290 75 T C 0.397 175.106 174.700 0.016 0.000 1.066 75 T CA -1.029 61.080 62.100 0.015 0.000 1.012 75 T CB 0.873 69.751 68.868 0.017 0.000 1.184 75 T HN 0.003 nan 8.240 nan 0.000 0.522 79 D N 0.764 121.214 120.400 0.084 0.000 2.123 79 D HA -0.115 4.511 4.640 -0.024 0.000 0.196 79 D C 1.800 178.174 176.300 0.123 0.000 0.992 79 D CA 1.734 55.800 54.000 0.110 0.000 0.833 79 D CB 0.073 40.906 40.800 0.054 0.000 0.954 79 D HN 0.152 nan 8.370 nan 0.000 0.455 80 V N 1.359 121.318 119.914 0.075 0.000 2.307 80 V HA -0.211 3.895 4.120 -0.024 0.000 0.245 80 V C 2.380 178.594 176.094 0.201 0.000 1.045 80 V CA 2.196 64.552 62.300 0.093 0.000 1.024 80 V CB -0.641 31.241 31.823 0.098 0.000 0.651 80 V HN 0.436 nan 8.190 nan 0.000 0.449 81 E N -0.161 120.197 120.200 0.263 0.000 2.208 81 E HA -0.193 4.143 4.350 -0.024 0.000 0.193 81 E C 1.675 178.492 176.600 0.362 0.000 0.988 81 E CA 1.151 57.800 56.400 0.415 0.000 0.828 81 E CB -0.449 29.500 29.700 0.415 0.000 0.763 81 E HN 0.511 nan 8.360 nan 0.000 0.478 82 N N 1.638 120.483 118.700 0.241 0.000 2.381 82 N HA -0.118 4.608 4.740 -0.024 0.000 0.182 82 N C 1.889 177.474 175.510 0.125 0.000 1.025 82 N CA 1.464 54.631 53.050 0.195 0.000 0.888 82 N CB -0.180 38.404 38.487 0.161 0.000 0.965 82 N HN 0.368 nan 8.380 nan 0.000 0.438 83 S N -0.911 114.828 115.700 0.065 0.000 2.507 83 S HA 0.007 4.463 4.470 -0.024 0.000 0.235 83 S C 1.414 175.801 174.600 -0.355 0.000 0.988 83 S CA 0.536 58.690 58.200 -0.077 0.000 0.944 83 S CB -0.350 62.783 63.200 -0.111 0.000 0.762 83 S HN 0.202 nan 8.310 nan 0.000 0.526 84 F N -0.491 119.354 119.950 -0.174 0.000 2.602 84 F HA 0.466 4.973 4.527 -0.033 0.000 0.284 84 F C 0.929 176.368 175.800 -0.601 0.000 1.111 84 F CA -0.361 57.306 58.000 -0.555 0.000 1.405 84 F CB 0.148 38.449 39.000 -1.165 0.000 1.121 84 F HN 0.178 nan 8.300 nan 0.000 0.603 85 F N -0.830 119.266 119.950 0.243 0.000 2.798 85 F HA 0.365 4.879 4.527 -0.022 0.000 0.328 85 F C -0.149 175.705 175.800 0.090 0.000 1.098 85 F CA -0.619 57.472 58.000 0.152 0.000 1.172 85 F CB 0.255 39.340 39.000 0.141 0.000 1.072 85 F HN -0.299 nan 8.300 nan 0.000 0.555 86 L N 1.554 122.895 121.223 0.196 0.000 2.296 86 L HA 0.418 4.744 4.340 -0.024 0.000 0.286 86 L C 0.217 177.105 176.870 0.029 0.000 1.023 86 L CA -0.578 54.329 54.840 0.112 0.000 0.812 86 L CB 0.532 42.646 42.059 0.093 0.000 1.223 86 L HN 0.021 nan 8.230 nan 0.000 0.421 87 N N 4.007 122.722 118.700 0.025 0.000 2.315 87 N HA -0.098 4.627 4.740 -0.024 0.000 0.270 87 N C 0.957 176.393 175.510 -0.123 0.000 1.329 87 N CA 0.424 53.459 53.050 -0.024 0.000 0.860 87 N CB 0.991 39.487 38.487 0.016 0.000 1.095 87 N HN 0.625 nan 8.380 nan 0.000 0.487 88 V N 4.140 123.885 119.914 -0.282 0.000 2.490 88 V HA -0.235 3.871 4.120 -0.024 0.000 0.250 88 V C 2.019 177.882 176.094 -0.386 0.000 1.061 88 V CA 1.415 63.355 62.300 -0.599 0.000 1.064 88 V CB -0.492 30.581 31.823 -1.250 0.000 0.670 88 V HN 0.682 nan 8.190 nan 0.000 0.461 89 N N 0.414 119.018 118.700 -0.161 0.000 2.149 89 N HA -0.140 4.586 4.740 -0.024 0.000 0.188 89 N C 2.060 177.578 175.510 0.014 0.000 1.019 89 N CA 1.829 54.891 53.050 0.020 0.000 0.857 89 N CB -0.355 38.195 38.487 0.106 0.000 0.997 89 N HN 0.453 nan 8.380 nan 0.000 0.426 90 S N 1.444 117.140 115.700 -0.007 0.000 2.368 90 S HA -0.087 4.369 4.470 -0.024 0.000 0.224 90 S C 1.914 176.517 174.600 0.005 0.000 1.029 90 S CA 0.798 59.002 58.200 0.008 0.000 0.988 90 S CB -0.186 63.020 63.200 0.011 0.000 0.838 90 S HN 0.409 nan 8.310 nan 0.000 0.462 91 Q N 0.539 120.326 119.800 -0.022 0.000 2.061 91 Q HA -0.100 4.226 4.340 -0.024 0.000 0.204 91 Q C 2.342 178.407 176.000 0.110 0.000 0.984 91 Q CA 1.442 57.264 55.803 0.032 0.000 0.846 91 Q CB -0.499 28.252 28.738 0.021 0.000 0.902 91 Q HN 0.381 nan 8.270 nan 0.000 0.421 92 V N 0.676 120.660 119.914 0.116 0.000 2.343 92 V HA -0.255 3.850 4.120 -0.024 0.000 0.247 92 V C 2.234 178.397 176.094 0.114 0.000 1.051 92 V CA 2.161 64.579 62.300 0.196 0.000 1.036 92 V CB -0.826 31.101 31.823 0.174 0.000 0.654 92 V HN 0.438 nan 8.190 nan 0.000 0.451 93 T N -0.442 114.156 114.554 0.073 0.000 2.746 93 T HA -0.203 4.133 4.350 -0.024 0.000 0.267 93 T C 1.958 176.671 174.700 0.021 0.000 1.039 93 T CA 2.117 64.248 62.100 0.051 0.000 1.142 93 T CB -0.411 68.483 68.868 0.044 0.000 0.866 93 T HN 0.561 nan 8.240 nan 0.000 0.444 94 T N 1.812 116.367 114.554 0.003 0.000 2.720 94 T HA -0.083 4.253 4.350 -0.024 0.000 0.268 94 T C 2.159 176.815 174.700 -0.074 0.000 1.037 94 T CA 0.992 63.073 62.100 -0.032 0.000 1.144 94 T CB -0.524 68.319 68.868 -0.042 0.000 0.864 94 T HN 0.160 nan 8.240 nan 0.000 0.444 95 V N 0.865 120.714 119.914 -0.109 0.000 2.427 95 V HA -0.177 3.929 4.120 -0.024 0.000 0.248 95 V C 2.826 178.870 176.094 -0.083 0.000 1.051 95 V CA 1.227 63.417 62.300 -0.183 0.000 1.048 95 V CB -0.770 30.845 31.823 -0.347 0.000 0.666 95 V HN 0.614 nan 8.190 nan 0.000 0.456 96 c N -0.552 118.044 118.600 -0.007 0.000 2.413 96 c HA -0.173 4.383 4.570 -0.024 0.000 0.276 96 c C 2.864 176.952 174.090 -0.004 0.000 1.248 96 c CA 0.659 56.999 56.329 0.018 0.000 1.742 96 c CB -1.047 41.494 42.510 0.052 0.000 2.017 96 c HN 0.544 nan 8.230 nan 0.000 0.481 97 Q N 0.828 120.622 119.800 -0.010 0.000 2.084 97 Q HA -0.094 4.232 4.340 -0.024 0.000 0.202 97 Q C 2.521 178.502 176.000 -0.031 0.000 0.978 97 Q CA 2.021 57.816 55.803 -0.013 0.000 0.844 97 Q CB -0.872 27.859 28.738 -0.011 0.000 0.898 97 Q HN 0.738 nan 8.270 nan 0.000 0.426 98 A N 0.734 123.520 122.820 -0.056 0.000 1.902 98 A HA -0.121 4.185 4.320 -0.024 0.000 0.217 98 A C 2.258 179.797 177.584 -0.075 0.000 1.181 98 A CA 1.119 53.114 52.037 -0.070 0.000 0.623 98 A CB -0.696 18.240 19.000 -0.107 0.000 0.818 98 A HN 0.325 nan 8.150 nan 0.000 0.443 99 L N -0.850 120.314 121.223 -0.098 0.000 2.141 99 L HA -0.141 4.185 4.340 -0.024 0.000 0.209 99 L C 2.997 179.832 176.870 -0.058 0.000 1.094 99 L CA 0.895 55.658 54.840 -0.128 0.000 0.763 99 L CB -0.519 41.429 42.059 -0.186 0.000 0.908 99 L HN 0.424 nan 8.230 nan 0.000 0.437 100 A N -0.096 122.710 122.820 -0.024 0.000 2.015 100 A HA -0.169 4.137 4.320 -0.024 0.000 0.219 100 A C 2.268 179.850 177.584 -0.004 0.000 1.163 100 A CA 1.379 53.417 52.037 0.001 0.000 0.646 100 A CB -0.229 18.777 19.000 0.010 0.000 0.806 100 A HN 0.307 nan 8.150 nan 0.000 0.448 101 K N -0.546 119.845 120.400 -0.014 0.000 2.400 101 K HA -0.001 4.305 4.320 -0.024 0.000 0.194 101 K C -0.299 176.293 176.600 -0.013 0.000 1.033 101 K CA 0.163 56.443 56.287 -0.012 0.000 1.021 101 K CB 0.224 32.715 32.500 -0.014 0.000 0.808 101 K HN 0.293 nan 8.250 nan 0.000 0.505 102 D N 1.123 121.515 120.400 -0.014 0.000 2.396 102 D HA 0.095 4.721 4.640 -0.024 0.000 0.225 102 D C -2.057 174.235 176.300 -0.013 0.000 1.121 102 D CA -2.359 51.638 54.000 -0.006 0.000 0.853 102 D CB 1.668 42.484 40.800 0.026 0.000 1.043 102 D HN -0.129 nan 8.370 nan 0.000 0.500 103 P HA -0.063 nan 4.420 nan 0.000 0.222 103 P C 0.791 178.069 177.300 -0.037 0.000 1.147 103 P CA 0.855 63.936 63.100 -0.033 0.000 0.790 103 P CB 0.305 31.977 31.700 -0.046 0.000 0.780 104 K N -0.597 119.755 120.400 -0.080 0.000 2.504 104 K HA 0.067 4.373 4.320 -0.024 0.000 0.195 104 K C 1.318 177.958 176.600 0.067 0.000 1.036 104 K CA 0.709 56.948 56.287 -0.080 0.000 0.984 104 K CB -0.201 32.086 32.500 -0.354 0.000 0.788 104 K HN 0.280 nan 8.250 nan 0.000 0.488 105 L N -0.027 121.247 121.223 0.085 0.000 2.693 105 L HA 0.088 4.414 4.340 -0.024 0.000 0.235 105 L C 1.812 178.767 176.870 0.142 0.000 1.127 105 L CA -0.027 54.896 54.840 0.138 0.000 0.914 105 L CB -0.073 42.012 42.059 0.043 0.000 1.193 105 L HN 0.073 nan 8.230 nan 0.000 0.502 106 Q N 1.096 120.947 119.800 0.085 0.000 2.112 106 Q HA -0.278 4.048 4.340 -0.024 0.000 0.206 106 Q C 2.370 178.421 176.000 0.085 0.000 0.987 106 Q CA 2.543 58.390 55.803 0.074 0.000 0.858 106 Q CB -0.197 28.566 28.738 0.042 0.000 0.905 106 Q HN 0.730 nan 8.270 nan 0.000 0.420 107 Q N 0.581 120.431 119.800 0.082 0.000 2.415 107 Q HA 0.357 4.683 4.340 -0.024 0.000 0.206 107 Q C 0.646 176.698 176.000 0.086 0.000 0.946 107 Q CA 0.744 56.589 55.803 0.070 0.000 0.951 107 Q CB 0.247 29.018 28.738 0.054 0.000 1.026 107 Q HN 0.522 nan 8.270 nan 0.000 0.510 108 G N -0.767 108.118 108.800 0.141 0.000 2.539 108 G HA2 0.300 4.246 3.960 -0.024 0.000 0.686 108 G HA3 0.300 4.246 3.960 -0.024 0.000 0.686 108 G C -0.593 174.441 174.900 0.222 0.000 1.258 108 G CA -0.291 44.895 45.100 0.143 0.000 0.846 108 G HN 1.495 nan 8.290 nan 0.000 0.647 109 Y N -1.050 119.285 120.300 0.057 0.000 2.588 109 Y HA 0.815 5.351 4.550 -0.024 0.000 0.343 109 Y C -0.467 175.469 175.900 0.060 0.000 1.065 109 Y CA -1.688 56.452 58.100 0.068 0.000 1.038 109 Y CB 1.160 39.665 38.460 0.076 0.000 1.297 109 Y HN 0.558 nan 8.280 nan 0.000 0.467 110 N N 0.991 119.779 118.700 0.146 0.000 2.487 110 N HA 0.756 5.482 4.740 -0.024 0.000 0.292 110 N C -0.853 174.796 175.510 0.231 0.000 1.108 110 N CA -0.215 52.884 53.050 0.082 0.000 0.956 110 N CB 1.936 40.482 38.487 0.098 0.000 1.176 110 N HN 0.975 nan 8.380 nan 0.000 0.484 114 F N 1.946 121.914 119.950 0.030 0.000 2.436 114 F HA 0.744 5.255 4.527 -0.027 0.000 0.340 114 F C 1.253 176.994 175.800 -0.098 0.000 1.113 114 F CA 0.641 58.642 58.000 0.002 0.000 1.022 114 F CB 1.982 41.006 39.000 0.040 0.000 1.128 114 F HN 0.814 nan 8.300 nan 0.000 0.466 115 S N 1.714 117.432 115.700 0.031 0.000 3.938 115 S HA -0.388 4.067 4.470 -0.024 0.000 0.624 115 S C 1.930 176.354 174.600 -0.293 0.000 2.186 115 S CA 1.724 59.923 58.200 -0.001 0.000 4.144 115 S CB -1.117 62.192 63.200 0.181 0.000 0.230 115 S HN 0.906 nan 8.310 nan 0.000 0.755 116 Q N 1.009 120.539 119.800 -0.451 0.000 2.248 116 Q HA -0.022 4.303 4.340 -0.024 0.000 0.208 116 Q C 2.043 177.112 176.000 -1.551 0.000 0.984 116 Q CA 1.922 57.118 55.803 -1.012 0.000 0.875 116 Q CB -1.069 27.115 28.738 -0.922 0.000 0.910 116 Q HN 0.838 nan 8.270 nan 0.000 0.433 117 G N 1.019 109.216 108.800 -1.004 0.000 2.462 117 G HA2 -0.198 3.748 3.960 -0.024 0.000 0.220 117 G HA3 -0.198 3.748 3.960 -0.024 0.000 0.220 117 G C 1.298 175.885 174.900 -0.520 0.000 1.121 117 G CA 0.595 45.170 45.100 -0.876 0.000 0.758 117 G HN 0.524 nan 8.290 nan 0.000 0.559 118 G N 1.051 109.603 108.800 -0.413 0.000 2.459 118 G HA2 -0.249 3.696 3.960 -0.024 0.000 0.217 118 G HA3 -0.249 3.696 3.960 -0.024 0.000 0.217 118 G C 1.794 176.542 174.900 -0.252 0.000 1.183 118 G CA 1.301 46.261 45.100 -0.234 0.000 0.776 118 G HN 0.579 nan 8.290 nan 0.000 0.552 119 Q N -0.470 119.005 119.800 -0.540 0.000 2.297 119 Q HA -0.013 4.313 4.340 -0.024 0.000 0.204 119 Q C 2.171 178.208 176.000 0.062 0.000 0.962 119 Q CA 0.812 56.431 55.803 -0.306 0.000 0.879 119 Q CB -0.495 28.008 28.738 -0.391 0.000 0.947 119 Q HN 0.430 nan 8.270 nan 0.000 0.462 120 F N 1.528 121.284 119.950 -0.323 0.000 2.128 120 F HA 0.040 4.553 4.527 -0.023 0.000 0.295 120 F C 2.329 178.000 175.800 -0.214 0.000 1.100 120 F CA 0.122 57.841 58.000 -0.468 0.000 1.260 120 F CB -0.969 37.132 39.000 -1.499 0.000 1.009 120 F HN -0.015 nan 8.300 nan 0.000 0.476 121 L N -0.327 120.940 121.223 0.073 0.000 2.141 121 L HA -0.165 4.161 4.340 -0.024 0.000 0.209 121 L C 2.645 179.586 176.870 0.119 0.000 1.094 121 L CA 1.026 56.010 54.840 0.239 0.000 0.763 121 L CB -0.487 41.721 42.059 0.247 0.000 0.908 121 L HN 0.061 nan 8.230 nan 0.000 0.437 122 R N 0.425 120.955 120.500 0.051 0.000 2.081 122 R HA -0.180 4.146 4.340 -0.024 0.000 0.235 122 R C 2.335 178.611 176.300 -0.041 0.000 1.131 122 R CA 1.428 57.499 56.100 -0.049 0.000 0.960 122 R CB -0.238 30.057 30.300 -0.008 0.000 0.856 122 R HN 0.312 nan 8.270 nan 0.000 0.436 123 A N 0.305 123.151 122.820 0.043 0.000 1.908 123 A HA -0.119 4.187 4.320 -0.024 0.000 0.218 123 A C 2.271 179.873 177.584 0.031 0.000 1.181 123 A CA 1.704 53.753 52.037 0.020 0.000 0.627 123 A CB -0.639 18.514 19.000 0.256 0.000 0.818 123 A HN 0.237 nan 8.150 nan 0.000 0.445 124 V N -0.172 119.828 119.914 0.144 0.000 2.392 124 V HA -0.269 3.836 4.120 -0.024 0.000 0.249 124 V C 3.036 179.186 176.094 0.093 0.000 1.059 124 V CA 1.955 64.356 62.300 0.168 0.000 1.051 124 V CB -1.194 30.800 31.823 0.285 0.000 0.658 124 V HN 0.634 nan 8.190 nan 0.000 0.455 125 A N -0.923 121.919 122.820 0.037 0.000 1.902 125 A HA -0.278 4.028 4.320 -0.024 0.000 0.217 125 A C 2.170 179.721 177.584 -0.055 0.000 1.181 125 A CA 1.910 53.932 52.037 -0.024 0.000 0.623 125 A CB -0.422 18.514 19.000 -0.106 0.000 0.818 125 A HN 0.618 nan 8.150 nan 0.000 0.443 126 Q N -1.184 118.538 119.800 -0.130 0.000 2.187 126 Q HA -0.024 4.302 4.340 -0.024 0.000 0.199 126 Q C 2.241 178.168 176.000 -0.121 0.000 0.957 126 Q CA 1.133 56.809 55.803 -0.212 0.000 0.857 126 Q CB 0.018 28.420 28.738 -0.560 0.000 0.929 126 Q HN 0.609 nan 8.270 nan 0.000 0.453 127 R N -0.598 119.852 120.500 -0.082 0.000 2.167 127 R HA 0.124 4.449 4.340 -0.024 0.000 0.201 127 R C 0.667 177.023 176.300 0.094 0.000 1.024 127 R CA 0.735 56.869 56.100 0.056 0.000 1.053 127 R CB 0.754 31.088 30.300 0.056 0.000 0.987 127 R HN 0.231 nan 8.270 nan 0.000 0.493 128 c N 0.533 119.181 118.600 0.081 0.000 2.647 128 c HA 0.473 5.029 4.570 -0.024 0.000 0.273 128 c C -1.892 172.254 174.090 0.094 0.000 1.088 128 c CA -2.082 54.301 56.329 0.090 0.000 1.529 128 c CB 1.275 43.841 42.510 0.094 0.000 1.810 128 c HN 0.149 nan 8.230 nan 0.000 0.422 129 P HA 0.086 nan 4.420 nan 0.000 0.253 129 P C 0.264 177.607 177.300 0.072 0.000 1.281 129 P CA 0.857 63.992 63.100 0.058 0.000 0.792 129 P CB 0.318 32.042 31.700 0.040 0.000 1.193 130 S N 1.307 117.066 115.700 0.098 0.000 2.736 130 S HA 0.497 4.953 4.470 -0.024 0.000 0.285 130 S C -2.710 171.963 174.600 0.121 0.000 1.163 130 S CA -1.384 56.875 58.200 0.098 0.000 1.025 130 S CB 0.998 64.238 63.200 0.068 0.000 1.030 130 S HN -0.101 nan 8.310 nan 0.000 0.486 131 P HA 0.367 nan 4.420 nan 0.000 0.271 131 P C -2.739 174.697 177.300 0.227 0.000 1.233 131 P CA -1.078 62.135 63.100 0.189 0.000 0.789 131 P CB -0.574 31.259 31.700 0.222 0.000 0.951 135 N N 2.637 121.289 118.700 -0.081 0.000 2.417 135 N HA 0.514 5.240 4.740 -0.024 0.000 0.274 135 N C -0.884 174.590 175.510 -0.060 0.000 0.987 135 N CA -0.216 52.804 53.050 -0.050 0.000 0.912 135 N CB 2.352 40.844 38.487 0.009 0.000 1.177 135 N HN 0.076 nan 8.380 nan 0.000 0.490 136 L N 4.225 125.410 121.223 -0.064 0.000 2.265 136 L HA 0.510 4.836 4.340 -0.024 0.000 0.288 136 L C -0.950 175.937 176.870 0.027 0.000 1.058 136 L CA -0.210 54.612 54.840 -0.030 0.000 0.809 136 L CB 0.209 42.184 42.059 -0.139 0.000 1.179 136 L HN 0.355 nan 8.230 nan 0.000 0.429 137 I N 4.288 124.865 120.570 0.012 0.000 2.362 137 I HA 0.297 4.453 4.170 -0.024 0.000 0.289 137 I C 0.078 176.197 176.117 0.004 0.000 0.994 137 I CA -0.301 60.978 61.300 -0.036 0.000 1.158 137 I CB 1.155 39.108 38.000 -0.077 0.000 1.315 137 I HN 0.654 nan 8.210 nan 0.000 0.451 138 S N 6.433 122.165 115.700 0.054 0.000 2.438 138 S HA 0.549 5.005 4.470 -0.024 0.000 0.316 138 S C -0.540 174.061 174.600 0.002 0.000 1.084 138 S CA -0.430 57.830 58.200 0.099 0.000 1.107 138 S CB 0.776 64.219 63.200 0.404 0.000 0.981 138 S HN 0.328 nan 8.310 nan 0.000 0.466 139 V N 5.226 125.070 119.914 -0.117 0.000 2.277 139 V HA 0.562 4.668 4.120 -0.024 0.000 0.269 139 V C 1.200 177.353 176.094 0.099 0.000 1.036 139 V CA 0.033 62.289 62.300 -0.074 0.000 0.821 139 V CB 0.041 31.656 31.823 -0.346 0.000 1.052 139 V HN 1.275 nan 8.190 nan 0.000 0.462 140 G N 3.681 112.605 108.800 0.207 0.000 2.221 140 G HA2 -0.170 3.776 3.960 -0.024 0.000 0.265 140 G HA3 -0.170 3.776 3.960 -0.024 0.000 0.265 140 G C 0.564 175.554 174.900 0.150 0.000 1.041 140 G CA 0.068 45.349 45.100 0.302 0.000 0.807 140 G HN 1.198 nan 8.290 nan 0.000 0.502 141 G N -1.322 107.494 108.800 0.028 0.000 2.634 141 G HA2 0.520 4.466 3.960 -0.024 0.000 0.255 141 G HA3 0.520 4.466 3.960 -0.024 0.000 0.255 141 G C 0.022 174.770 174.900 -0.252 0.000 1.205 141 G CA -0.269 44.703 45.100 -0.213 0.000 0.884 141 G HN 0.518 nan 8.290 nan 0.000 0.549 142 Q N -0.457 119.052 119.800 -0.485 0.000 2.798 142 Q HA 0.278 4.604 4.340 -0.024 0.000 0.250 142 Q C 0.400 176.129 176.000 -0.452 0.000 1.006 142 Q CA -0.529 55.077 55.803 -0.328 0.000 0.759 142 Q CB 1.110 29.702 28.738 -0.242 0.000 1.201 142 Q HN 0.669 nan 8.270 nan 0.000 0.486 143 H N 0.499 119.368 119.070 -0.334 0.000 2.529 143 H HA 0.047 4.590 4.556 -0.021 0.000 0.277 143 H C 0.630 175.608 175.328 -0.584 0.000 0.999 143 H CA 0.854 56.512 56.048 -0.651 0.000 1.256 143 H CB 0.811 29.790 29.762 -1.306 0.000 1.402 143 H HN 0.446 nan 8.280 nan 0.000 0.566 144 Q N 0.294 119.970 119.800 -0.208 0.000 2.198 144 Q HA 0.210 4.536 4.340 -0.024 0.000 0.209 144 Q C 0.853 176.714 176.000 -0.231 0.000 0.848 144 Q CA 0.244 55.956 55.803 -0.152 0.000 0.974 144 Q CB 1.239 29.936 28.738 -0.067 0.000 1.115 144 Q HN 0.555 nan 8.270 nan 0.000 0.494 145 G N 0.733 109.506 108.800 -0.045 0.000 2.593 145 G HA2 -0.248 3.698 3.960 -0.024 0.000 0.237 145 G HA3 -0.248 3.698 3.960 -0.024 0.000 0.237 145 G C -0.356 174.728 174.900 0.308 0.000 1.312 145 G CA -0.237 44.963 45.100 0.168 0.000 0.896 145 G HN 0.564 nan 8.290 nan 0.000 0.574 146 V N -4.278 115.861 119.914 0.375 0.000 3.114 146 V HA 0.854 4.960 4.120 -0.024 0.000 0.308 146 V C -0.329 175.802 176.094 0.062 0.000 1.168 146 V CA -0.258 62.223 62.300 0.301 0.000 1.015 146 V CB 2.093 34.072 31.823 0.261 0.000 1.050 146 V HN 1.977 nan 8.190 nan 0.000 0.433 147 F N 1.939 121.735 119.950 -0.257 0.000 2.688 147 F HA 0.871 5.411 4.527 0.022 0.000 0.376 147 F C 0.260 175.762 175.800 -0.496 0.000 1.428 147 F CA 0.015 57.584 58.000 -0.718 0.000 1.156 147 F CB 0.405 39.183 39.000 -0.370 0.000 1.141 147 F HN 1.294 nan 8.300 nan 0.000 0.521 148 G N 0.933 109.475 108.800 -0.431 0.000 2.358 148 G HA2 0.412 4.358 3.960 -0.024 0.000 0.301 148 G HA3 0.412 4.358 3.960 -0.024 0.000 0.301 148 G C -2.418 172.565 174.900 0.138 0.000 1.539 148 G CA -0.804 44.269 45.100 -0.046 0.000 0.893 148 G HN 0.274 nan 8.290 nan 0.000 0.636 149 L N 1.776 123.078 121.223 0.132 0.000 2.527 149 L HA 0.487 4.813 4.340 -0.024 0.000 0.261 149 L C -1.712 175.178 176.870 0.033 0.000 1.534 149 L CA -1.224 53.680 54.840 0.106 0.000 0.757 149 L CB 1.564 43.712 42.059 0.148 0.000 0.999 149 L HN 0.325 nan 8.230 nan 0.000 0.517 150 P HA -0.032 nan 4.420 nan 0.000 0.223 150 P C -0.062 177.224 177.300 -0.023 0.000 1.151 150 P CA 0.680 63.770 63.100 -0.018 0.000 0.787 150 P CB 0.131 31.815 31.700 -0.027 0.000 0.788 151 R N -1.725 118.763 120.500 -0.021 0.000 2.579 151 R HA 0.399 4.724 4.340 -0.024 0.000 0.260 151 R C -1.759 174.537 176.300 -0.006 0.000 1.103 151 R CA -0.549 55.538 56.100 -0.023 0.000 0.942 151 R CB 0.713 30.992 30.300 -0.035 0.000 1.251 151 R HN -0.143 nan 8.270 nan 0.000 0.450 152 c N 4.403 123.014 118.600 0.019 0.000 2.366 152 c HA 0.610 5.166 4.570 -0.024 0.000 0.345 152 c C -1.900 172.227 174.090 0.061 0.000 1.209 152 c CA -1.186 55.185 56.329 0.070 0.000 2.050 152 c CB 1.017 43.605 42.510 0.131 0.000 2.359 152 c HN 0.613 nan 8.230 nan 0.000 0.527 153 P HA 0.457 nan 4.420 nan 0.000 0.274 153 P C 0.234 177.582 177.300 0.080 0.000 1.237 153 P CA 0.940 64.084 63.100 0.073 0.000 0.793 153 P CB 0.422 32.180 31.700 0.097 0.000 0.977 154 G N 1.659 110.487 108.800 0.047 0.000 2.681 154 G HA2 -0.156 3.789 3.960 -0.024 0.000 0.220 154 G HA3 -0.156 3.789 3.960 -0.024 0.000 0.220 154 G C -0.710 174.212 174.900 0.037 0.000 1.353 154 G CA -0.578 44.548 45.100 0.044 0.000 0.872 154 G HN 0.546 nan 8.290 nan 0.000 0.557 155 E N 0.867 121.090 120.200 0.038 0.000 2.069 155 E HA 0.461 4.797 4.350 -0.024 0.000 0.254 155 E C 0.197 176.823 176.600 0.043 0.000 1.088 155 E CA 0.209 56.628 56.400 0.030 0.000 1.017 155 E CB 0.423 30.140 29.700 0.029 0.000 1.226 155 E HN 0.432 nan 8.360 nan 0.000 0.458 156 S N -0.074 115.647 115.700 0.034 0.000 2.941 156 S HA -0.018 4.438 4.470 -0.024 0.000 0.251 156 S C 1.606 176.190 174.600 -0.027 0.000 1.029 156 S CA -0.098 58.120 58.200 0.029 0.000 1.062 156 S CB 0.445 63.705 63.200 0.099 0.000 0.977 156 S HN 0.424 nan 8.310 nan 0.000 0.552 157 S N 2.005 117.658 115.700 -0.078 0.000 2.359 157 S HA -0.222 4.234 4.470 -0.024 0.000 0.224 157 S C 1.575 176.044 174.600 -0.218 0.000 1.035 157 S CA 1.147 59.234 58.200 -0.188 0.000 1.018 157 S CB -0.616 62.397 63.200 -0.312 0.000 0.876 157 S HN 0.654 nan 8.310 nan 0.000 0.448 158 H N 0.520 119.583 119.070 -0.012 0.000 2.403 158 H HA 0.225 4.773 4.556 -0.013 0.000 0.298 158 H C 2.262 177.591 175.328 0.002 0.000 1.059 158 H CA 1.177 57.224 56.048 -0.002 0.000 1.363 158 H CB -0.299 29.458 29.762 -0.008 0.000 1.410 158 H HN 0.456 nan 8.280 nan 0.000 0.528 159 I N 0.103 120.701 120.570 0.047 0.000 2.315 159 I HA -0.268 3.888 4.170 -0.024 0.000 0.248 159 I C 2.609 178.681 176.117 -0.075 0.000 1.117 159 I CA 0.711 61.975 61.300 -0.060 0.000 1.404 159 I CB -0.154 37.679 38.000 -0.278 0.000 1.071 159 I HN 0.182 nan 8.210 nan 0.000 0.419 160 c N 1.234 119.784 118.600 -0.084 0.000 2.432 160 c HA -0.190 4.366 4.570 -0.024 0.000 0.277 160 c C 2.397 176.479 174.090 -0.013 0.000 1.249 160 c CA 1.570 57.871 56.329 -0.045 0.000 1.725 160 c CB -1.152 41.342 42.510 -0.027 0.000 2.028 160 c HN 0.568 nan 8.230 nan 0.000 0.477 161 D N -0.448 119.953 120.400 0.001 0.000 2.123 161 D HA -0.148 4.477 4.640 -0.024 0.000 0.196 161 D C 1.795 178.111 176.300 0.026 0.000 0.992 161 D CA 1.291 55.296 54.000 0.009 0.000 0.833 161 D CB -0.636 40.186 40.800 0.036 0.000 0.954 161 D HN 0.550 nan 8.370 nan 0.000 0.455 162 F N 1.208 121.136 119.950 -0.036 0.000 2.113 162 F HA -0.168 4.346 4.527 -0.021 0.000 0.297 162 F C 2.124 177.893 175.800 -0.051 0.000 1.103 162 F CA 0.836 58.816 58.000 -0.033 0.000 1.248 162 F CB -0.026 38.967 39.000 -0.012 0.000 0.999 162 F HN -0.167 nan 8.300 nan 0.000 0.475 163 I N 0.537 121.142 120.570 0.059 0.000 2.163 163 I HA -0.287 3.869 4.170 -0.024 0.000 0.243 163 I C 2.518 178.528 176.117 -0.178 0.000 1.085 163 I CA 1.413 62.690 61.300 -0.038 0.000 1.347 163 I CB -1.569 36.425 38.000 -0.010 0.000 1.044 163 I HN 0.169 nan 8.210 nan 0.000 0.408 164 R N 0.940 121.353 120.500 -0.145 0.000 2.080 164 R HA -0.189 4.137 4.340 -0.024 0.000 0.236 164 R C 2.339 178.483 176.300 -0.259 0.000 1.137 164 R CA 1.468 57.464 56.100 -0.174 0.000 0.943 164 R CB 0.011 30.254 30.300 -0.096 0.000 0.846 164 R HN 0.125 nan 8.270 nan 0.000 0.431 165 K N -0.163 120.076 120.400 -0.269 0.000 2.032 165 K HA -0.114 4.192 4.320 -0.024 0.000 0.209 165 K C 2.119 178.491 176.600 -0.380 0.000 1.048 165 K CA 2.145 58.246 56.287 -0.309 0.000 0.927 165 K CB -0.774 31.523 32.500 -0.339 0.000 0.712 165 K HN 0.299 nan 8.250 nan 0.000 0.441 166 T N 2.493 116.758 114.554 -0.483 0.000 2.720 166 T HA -0.110 4.226 4.350 -0.024 0.000 0.268 166 T C 2.107 176.567 174.700 -0.400 0.000 1.037 166 T CA 1.127 62.975 62.100 -0.420 0.000 1.144 166 T CB -0.221 68.433 68.868 -0.357 0.000 0.864 166 T HN 0.090 nan 8.240 nan 0.000 0.444 167 L N 1.032 121.951 121.223 -0.506 0.000 2.005 167 L HA -0.103 4.223 4.340 -0.024 0.000 0.207 167 L C 2.634 179.019 176.870 -0.808 0.000 1.072 167 L CA 1.101 55.439 54.840 -0.837 0.000 0.744 167 L CB -0.570 40.775 42.059 -1.190 0.000 0.895 167 L HN 0.203 nan 8.230 nan 0.000 0.433 168 N N 0.096 118.458 118.700 -0.563 0.000 2.205 168 N HA -0.164 4.562 4.740 -0.024 0.000 0.186 168 N C 1.707 177.092 175.510 -0.209 0.000 1.015 168 N CA 1.493 54.364 53.050 -0.298 0.000 0.862 168 N CB -0.200 38.172 38.487 -0.191 0.000 0.986 168 N HN 0.364 nan 8.380 nan 0.000 0.429 169 A N -0.175 122.502 122.820 -0.240 0.000 1.874 169 A HA 0.281 4.586 4.320 -0.024 0.000 0.214 169 A C 1.393 178.887 177.584 -0.151 0.000 1.189 169 A CA 1.437 53.373 52.037 -0.169 0.000 0.615 169 A CB -0.210 18.683 19.000 -0.178 0.000 0.830 169 A HN 0.306 nan 8.150 nan 0.000 0.443 170 G N -2.044 106.627 108.800 -0.214 0.000 4.836 170 G HA2 0.464 4.410 3.960 -0.024 0.000 0.222 170 G HA3 0.464 4.410 3.960 -0.024 0.000 0.222 170 G C 0.541 175.295 174.900 -0.243 0.000 1.332 170 G CA 0.621 45.619 45.100 -0.170 0.000 0.606 170 G HN 0.668 nan 8.290 nan 0.000 0.357 171 A N 0.095 122.646 122.820 -0.448 0.000 2.024 171 A HA 0.011 4.317 4.320 -0.024 0.000 0.220 171 A C 1.421 178.786 177.584 -0.366 0.000 1.164 171 A CA 1.287 52.965 52.037 -0.598 0.000 0.643 171 A CB -0.306 17.992 19.000 -1.169 0.000 0.806 171 A HN 0.544 nan 8.150 nan 0.000 0.451 172 Y N 0.620 120.922 120.300 0.004 0.000 2.524 172 Y HA 0.213 4.754 4.550 -0.016 0.000 0.266 172 Y C 1.137 177.018 175.900 -0.032 0.000 1.180 172 Y CA -0.614 57.507 58.100 0.034 0.000 1.244 172 Y CB -0.486 37.986 38.460 0.021 0.000 1.125 172 Y HN 0.270 nan 8.280 nan 0.000 0.524 173 S N -0.502 115.245 115.700 0.079 0.000 2.565 173 S HA 0.359 4.815 4.470 -0.024 0.000 0.276 173 S C 1.574 176.235 174.600 0.103 0.000 1.326 173 S CA -0.127 58.111 58.200 0.063 0.000 1.045 173 S CB 1.617 64.830 63.200 0.023 0.000 0.918 173 S HN 0.424 nan 8.310 nan 0.000 0.505 174 K N 2.242 122.712 120.400 0.116 0.000 2.032 174 K HA -0.177 4.129 4.320 -0.024 0.000 0.218 174 K C 2.338 178.992 176.600 0.089 0.000 1.054 174 K CA 2.491 58.847 56.287 0.116 0.000 0.941 174 K CB -2.123 30.434 32.500 0.096 0.000 0.720 174 K HN 1.358 nan 8.250 nan 0.000 0.449 175 V N -1.611 118.343 119.914 0.066 0.000 2.490 175 V HA -0.142 3.964 4.120 -0.024 0.000 0.250 175 V C 2.281 178.410 176.094 0.058 0.000 1.061 175 V CA 1.949 64.282 62.300 0.055 0.000 1.064 175 V CB -0.526 31.321 31.823 0.041 0.000 0.670 175 V HN 0.284 nan 8.190 nan 0.000 0.461 176 V N -0.517 119.426 119.914 0.048 0.000 2.488 176 V HA -0.113 3.993 4.120 -0.024 0.000 0.246 176 V C 2.871 178.999 176.094 0.057 0.000 1.046 176 V CA 1.713 64.035 62.300 0.037 0.000 1.053 176 V CB -0.629 31.181 31.823 -0.022 0.000 0.679 176 V HN 0.447 nan 8.190 nan 0.000 0.458 177 Q N 0.178 120.029 119.800 0.085 0.000 2.096 177 Q HA -0.260 4.066 4.340 -0.024 0.000 0.204 177 Q C 2.248 178.316 176.000 0.113 0.000 0.982 177 Q CA 1.826 57.704 55.803 0.125 0.000 0.850 177 Q CB -0.255 28.595 28.738 0.187 0.000 0.901 177 Q HN 0.633 nan 8.270 nan 0.000 0.422 178 E N -0.180 120.081 120.200 0.101 0.000 2.274 178 E HA -0.066 4.269 4.350 -0.024 0.000 0.194 178 E C 1.084 177.737 176.600 0.089 0.000 0.996 178 E CA 0.738 57.192 56.400 0.089 0.000 0.840 178 E CB 0.231 29.978 29.700 0.078 0.000 0.772 178 E HN 0.176 nan 8.360 nan 0.000 0.491 179 R N -1.231 119.333 120.500 0.106 0.000 2.531 179 R HA 0.244 4.570 4.340 -0.024 0.000 0.316 179 R C -0.711 175.728 176.300 0.231 0.000 0.955 179 R CA -0.254 55.933 56.100 0.145 0.000 1.120 179 R CB 0.948 31.321 30.300 0.121 0.000 1.361 179 R HN -0.045 nan 8.270 nan 0.000 0.534 180 L N 0.821 122.146 121.223 0.171 0.000 2.372 180 L HA 0.290 4.616 4.340 -0.024 0.000 0.273 180 L C 0.837 177.742 176.870 0.057 0.000 0.989 180 L CA -0.339 54.600 54.840 0.164 0.000 0.841 180 L CB 1.821 43.957 42.059 0.128 0.000 1.225 180 L HN -0.209 nan 8.230 nan 0.000 0.414 181 V N 3.492 123.426 119.914 0.034 0.000 2.332 181 V HA -0.268 3.838 4.120 -0.024 0.000 0.248 181 V C 1.853 177.888 176.094 -0.098 0.000 1.055 181 V CA 2.041 64.348 62.300 0.012 0.000 1.038 181 V CB -0.569 31.291 31.823 0.060 0.000 0.651 181 V HN 0.889 nan 8.190 nan 0.000 0.450 182 Q N -0.054 119.642 119.800 -0.174 0.000 2.297 182 Q HA 0.072 4.398 4.340 -0.024 0.000 0.204 182 Q C 2.221 177.995 176.000 -0.377 0.000 0.962 182 Q CA 1.312 56.817 55.803 -0.497 0.000 0.879 182 Q CB -0.649 27.990 28.738 -0.165 0.000 0.947 182 Q HN 0.659 nan 8.270 nan 0.000 0.462 183 A N 0.829 123.553 122.820 -0.161 0.000 1.972 183 A HA -0.200 4.106 4.320 -0.024 0.000 0.219 183 A C 1.654 179.304 177.584 0.110 0.000 1.169 183 A CA 1.352 53.349 52.037 -0.067 0.000 0.635 183 A CB -0.250 18.704 19.000 -0.077 0.000 0.810 183 A HN 0.374 nan 8.150 nan 0.000 0.446 184 E N -1.560 118.697 120.200 0.094 0.000 2.435 184 E HA -0.062 4.274 4.350 -0.024 0.000 0.195 184 E C 0.368 177.289 176.600 0.535 0.000 1.029 184 E CA 0.824 57.405 56.400 0.302 0.000 0.865 184 E CB -0.076 29.765 29.700 0.235 0.000 0.833 184 E HN 1.021 nan 8.360 nan 0.000 0.510 185 Y N -3.123 117.455 120.300 0.463 0.000 2.719 185 Y HA 0.261 4.793 4.550 -0.029 0.000 0.251 185 Y C -0.200 175.945 175.900 0.408 0.000 1.159 185 Y CA -1.379 56.982 58.100 0.434 0.000 1.166 185 Y CB -0.574 38.107 38.460 0.369 0.000 1.219 185 Y HN -0.001 nan 8.280 nan 0.000 0.551 186 W N 4.379 125.791 121.300 0.188 0.000 2.368 186 W HA 0.234 4.848 4.660 -0.077 0.000 0.316 186 W C -1.091 175.672 176.519 0.405 0.000 1.375 186 W CA 0.428 57.901 57.345 0.213 0.000 1.261 186 W CB 0.272 29.730 29.460 -0.003 0.000 1.298 186 W HN 0.410 nan 8.180 nan 0.000 0.539 187 H N 5.515 124.479 119.070 -0.177 0.000 2.866 187 H HA 0.057 4.599 4.556 -0.023 0.000 0.287 187 H C -0.840 174.314 175.328 -0.290 0.000 1.106 187 H CA -0.710 55.077 56.048 -0.436 0.000 1.396 187 H CB 0.677 29.932 29.762 -0.845 0.000 1.469 187 H HN 0.271 nan 8.280 nan 0.000 0.500 188 D N 6.804 127.232 120.400 0.046 0.000 2.325 188 D HA 0.046 4.671 4.640 -0.024 0.000 0.251 188 D C -1.615 174.494 176.300 -0.317 0.000 1.196 188 D CA -2.112 51.714 54.000 -0.290 0.000 0.866 188 D CB 1.952 42.930 40.800 0.296 0.000 1.101 188 D HN 0.411 nan 8.370 nan 0.000 0.476 189 P HA 0.005 nan 4.420 nan 0.000 0.231 189 P C 1.620 178.800 177.300 -0.200 0.000 1.168 189 P CA 0.389 63.309 63.100 -0.300 0.000 0.779 189 P CB 0.706 32.222 31.700 -0.307 0.000 0.844 190 I N 0.361 120.764 120.570 -0.279 0.000 2.185 190 I HA -0.088 4.068 4.170 -0.024 0.000 0.235 190 I C 1.308 177.419 176.117 -0.009 0.000 1.069 190 I CA 1.229 62.459 61.300 -0.116 0.000 1.354 190 I CB -0.584 37.361 38.000 -0.092 0.000 1.093 190 I HN -0.251 nan 8.210 nan 0.000 0.411 191 K N 1.519 121.945 120.400 0.044 0.000 2.737 191 K HA -0.007 4.299 4.320 -0.024 0.000 0.251 191 K C 0.845 177.529 176.600 0.140 0.000 1.280 191 K CA 0.056 56.410 56.287 0.111 0.000 1.219 191 K CB 0.254 32.859 32.500 0.175 0.000 1.587 191 K HN 0.115 nan 8.250 nan 0.000 0.279 192 E N 1.407 121.682 120.200 0.125 0.000 2.110 192 E HA -0.197 4.138 4.350 -0.024 0.000 0.193 192 E C 0.833 177.547 176.600 0.190 0.000 0.988 192 E CA 1.603 58.125 56.400 0.205 0.000 0.804 192 E CB 0.227 30.029 29.700 0.170 0.000 0.745 192 E HN 0.322 nan 8.360 nan 0.000 0.458 193 D N -0.663 119.801 120.400 0.107 0.000 2.224 193 D HA -0.078 4.548 4.640 -0.024 0.000 0.205 193 D C 1.857 178.179 176.300 0.037 0.000 0.965 193 D CA 0.705 54.740 54.000 0.059 0.000 0.852 193 D CB 0.191 41.020 40.800 0.049 0.000 0.947 193 D HN 0.142 nan 8.370 nan 0.000 0.494 194 V N 0.897 120.840 119.914 0.049 0.000 2.379 194 V HA -0.242 3.864 4.120 -0.024 0.000 0.245 194 V C 2.250 178.215 176.094 -0.215 0.000 1.044 194 V CA 1.148 63.459 62.300 0.018 0.000 1.036 194 V CB -0.712 31.113 31.823 0.003 0.000 0.664 194 V HN 0.162 nan 8.190 nan 0.000 0.453 195 Y N 1.675 121.751 120.300 -0.374 0.000 2.165 195 Y HA -0.233 4.306 4.550 -0.019 0.000 0.286 195 Y C 2.654 178.438 175.900 -0.195 0.000 1.155 195 Y CA 1.714 59.550 58.100 -0.440 0.000 1.164 195 Y CB -0.332 38.111 38.460 -0.027 0.000 0.978 195 Y HN 0.072 nan 8.280 nan 0.000 0.513 196 R N -0.104 120.148 120.500 -0.414 0.000 2.075 196 R HA -0.134 4.192 4.340 -0.024 0.000 0.232 196 R C 1.628 177.734 176.300 -0.323 0.000 1.126 196 R CA 1.446 57.277 56.100 -0.447 0.000 0.963 196 R CB -0.343 29.841 30.300 -0.192 0.000 0.858 196 R HN 0.377 nan 8.270 nan 0.000 0.435 197 N N -0.562 118.002 118.700 -0.226 0.000 2.446 197 N HA -0.049 4.676 4.740 -0.024 0.000 0.179 197 N C 0.996 176.251 175.510 -0.424 0.000 1.054 197 N CA 0.929 53.810 53.050 -0.281 0.000 0.905 197 N CB 0.162 38.496 38.487 -0.255 0.000 0.973 197 N HN 0.378 nan 8.380 nan 0.000 0.448 198 H N -2.030 116.932 119.070 -0.180 0.000 3.241 198 H HA 0.218 4.761 4.556 -0.023 0.000 0.260 198 H C 0.066 175.417 175.328 0.039 0.000 1.084 198 H CA -0.089 55.923 56.048 -0.061 0.000 1.203 198 H CB 0.574 30.318 29.762 -0.029 0.000 1.524 198 H HN -0.025 nan 8.280 nan 0.000 0.521 199 S N 2.109 117.843 115.700 0.055 0.000 2.488 199 S HA 0.083 4.539 4.470 -0.024 0.000 0.278 199 S C 1.491 176.169 174.600 0.131 0.000 1.259 199 S CA -0.590 57.724 58.200 0.191 0.000 1.061 199 S CB -0.065 63.203 63.200 0.113 0.000 0.910 199 S HN 0.444 nan 8.310 nan 0.000 0.491 200 I N 2.719 123.420 120.570 0.218 0.000 3.793 200 I HA 0.306 4.462 4.170 -0.024 0.000 0.315 200 I C 0.842 177.124 176.117 0.274 0.000 1.275 200 I CA 0.343 61.756 61.300 0.189 0.000 1.214 200 I CB -0.076 38.028 38.000 0.174 0.000 1.018 200 I HN 0.616 nan 8.210 nan 0.000 0.439 201 F N 0.716 120.743 119.950 0.129 0.000 2.102 201 F HA 0.280 4.791 4.527 -0.027 0.000 0.245 201 F C 1.510 177.401 175.800 0.151 0.000 1.049 201 F CA 0.114 58.195 58.000 0.136 0.000 1.227 201 F CB -0.309 38.788 39.000 0.161 0.000 1.527 201 F HN -0.084 nan 8.300 nan 0.000 0.624 202 L N 1.665 122.919 121.223 0.052 0.000 2.079 202 L HA 0.011 4.337 4.340 -0.024 0.000 0.210 202 L C 2.298 179.143 176.870 -0.041 0.000 1.081 202 L CA 2.338 57.140 54.840 -0.062 0.000 0.752 202 L CB -1.105 41.133 42.059 0.298 0.000 0.896 202 L HN 0.337 nan 8.230 nan 0.000 0.433 203 A N -1.081 121.696 122.820 -0.071 0.000 1.972 203 A HA -0.261 4.045 4.320 -0.024 0.000 0.219 203 A C 2.037 179.555 177.584 -0.110 0.000 1.169 203 A CA 1.837 53.731 52.037 -0.239 0.000 0.635 203 A CB -0.818 17.888 19.000 -0.490 0.000 0.810 203 A HN 0.583 nan 8.150 nan 0.000 0.446 204 D N 0.332 120.695 120.400 -0.061 0.000 2.091 204 D HA -0.128 4.498 4.640 -0.024 0.000 0.199 204 D C 1.823 178.205 176.300 0.136 0.000 0.980 204 D CA 1.607 55.628 54.000 0.035 0.000 0.831 204 D CB -0.314 40.538 40.800 0.087 0.000 0.987 204 D HN 0.558 nan 8.370 nan 0.000 0.460 205 I N -2.032 118.515 120.570 -0.039 0.000 2.676 205 I HA 0.008 4.164 4.170 -0.024 0.000 0.259 205 I C 0.839 176.982 176.117 0.043 0.000 1.194 205 I CA 0.964 62.213 61.300 -0.085 0.000 1.473 205 I CB -0.272 37.487 38.000 -0.401 0.000 1.096 205 I HN -0.165 nan 8.210 nan 0.000 0.443 206 N N 1.384 120.113 118.700 0.049 0.000 2.268 206 N HA 0.030 4.756 4.740 -0.024 0.000 0.204 206 N C -0.165 175.403 175.510 0.096 0.000 1.124 206 N CA 0.159 53.282 53.050 0.123 0.000 0.838 206 N CB 0.107 38.681 38.487 0.145 0.000 0.994 206 N HN 0.357 nan 8.380 nan 0.000 0.489 207 Q N -0.590 119.259 119.800 0.082 0.000 2.487 207 Q HA -0.203 4.123 4.340 -0.024 0.000 0.279 207 Q C 0.086 176.089 176.000 0.004 0.000 1.228 207 Q CA 0.562 56.390 55.803 0.042 0.000 0.873 207 Q CB -1.490 27.278 28.738 0.049 0.000 1.260 207 Q HN 0.471 nan 8.270 nan 0.000 0.471 208 E N 0.110 120.295 120.200 -0.025 0.000 2.158 208 E HA -0.045 4.291 4.350 -0.024 0.000 0.191 208 E C 1.735 178.292 176.600 -0.070 0.000 0.982 208 E CA 0.700 57.070 56.400 -0.050 0.000 0.823 208 E CB 0.125 29.744 29.700 -0.135 0.000 0.766 208 E HN 0.382 nan 8.360 nan 0.000 0.468 209 R N -0.422 120.027 120.500 -0.085 0.000 2.237 209 R HA 0.144 4.470 4.340 -0.024 0.000 0.195 209 R C 0.371 176.631 176.300 -0.065 0.000 0.956 209 R CA 0.703 56.751 56.100 -0.086 0.000 1.029 209 R CB 0.814 31.054 30.300 -0.101 0.000 0.972 209 R HN 0.110 nan 8.270 nan 0.000 0.493 210 G N -0.559 108.205 108.800 -0.060 0.000 2.355 210 G HA2 0.189 4.135 3.960 -0.024 0.000 0.296 210 G HA3 0.189 4.135 3.960 -0.024 0.000 0.296 210 G C -1.450 173.409 174.900 -0.068 0.000 1.507 210 G CA -0.923 44.141 45.100 -0.060 0.000 0.823 210 G HN -0.003 nan 8.290 nan 0.000 0.569 211 I N 2.229 122.760 120.570 -0.066 0.000 2.291 211 I HA 0.141 4.297 4.170 -0.024 0.000 0.292 211 I C 0.125 176.173 176.117 -0.115 0.000 1.064 211 I CA -0.736 60.523 61.300 -0.068 0.000 1.269 211 I CB 1.003 38.975 38.000 -0.046 0.000 1.418 211 I HN 0.333 nan 8.210 nan 0.000 0.485 212 N N 5.587 124.171 118.700 -0.192 0.000 2.401 212 N HA -0.035 4.691 4.740 -0.024 0.000 0.255 212 N C 0.833 176.235 175.510 -0.180 0.000 1.110 212 N CA 0.263 53.118 53.050 -0.324 0.000 0.949 212 N CB 1.178 39.153 38.487 -0.855 0.000 1.110 212 N HN 0.489 nan 8.380 nan 0.000 0.490 213 E N 2.337 122.468 120.200 -0.115 0.000 2.072 213 E HA -0.143 4.193 4.350 -0.024 0.000 0.191 213 E C 1.668 178.264 176.600 -0.007 0.000 0.985 213 E CA 1.508 57.880 56.400 -0.047 0.000 0.801 213 E CB -0.050 29.625 29.700 -0.042 0.000 0.750 213 E HN 0.701 nan 8.360 nan 0.000 0.452 214 S N -0.665 115.029 115.700 -0.011 0.000 2.400 214 S HA -0.204 4.252 4.470 -0.024 0.000 0.232 214 S C 1.870 176.581 174.600 0.185 0.000 1.025 214 S CA 1.028 59.266 58.200 0.064 0.000 0.993 214 S CB -0.653 62.585 63.200 0.065 0.000 0.808 214 S HN 0.276 nan 8.310 nan 0.000 0.478 215 Y N 2.253 122.546 120.300 -0.011 0.000 2.181 215 Y HA 0.060 4.596 4.550 -0.023 0.000 0.288 215 Y C 2.601 178.487 175.900 -0.023 0.000 1.146 215 Y CA 0.811 58.903 58.100 -0.013 0.000 1.164 215 Y CB -0.993 37.459 38.460 -0.013 0.000 0.982 215 Y HN 0.391 nan 8.280 nan 0.000 0.515 216 K N 0.557 121.046 120.400 0.148 0.000 2.026 216 K HA -0.207 4.099 4.320 -0.024 0.000 0.208 216 K C 2.262 178.878 176.600 0.027 0.000 1.048 216 K CA 1.666 57.987 56.287 0.056 0.000 0.929 216 K CB -0.129 32.384 32.500 0.023 0.000 0.713 216 K HN 0.101 nan 8.250 nan 0.000 0.439 217 K N 0.216 120.635 120.400 0.032 0.000 2.032 217 K HA -0.148 4.158 4.320 -0.024 0.000 0.209 217 K C 1.860 178.467 176.600 0.012 0.000 1.048 217 K CA 1.877 58.174 56.287 0.016 0.000 0.927 217 K CB -0.018 32.494 32.500 0.020 0.000 0.712 217 K HN 0.201 nan 8.250 nan 0.000 0.441 218 N N 0.610 119.328 118.700 0.029 0.000 2.216 218 N HA -0.095 4.631 4.740 -0.024 0.000 0.183 218 N C 0.862 176.354 175.510 -0.031 0.000 1.017 218 N CA 0.370 53.425 53.050 0.009 0.000 0.861 218 N CB -0.310 38.195 38.487 0.031 0.000 0.986 218 N HN 0.064 nan 8.380 nan 0.000 0.428 222 L N 1.453 122.639 121.223 -0.062 0.000 2.453 222 L HA 0.131 4.457 4.340 -0.024 0.000 0.272 222 L C 1.706 178.553 176.870 -0.040 0.000 1.182 222 L CA 0.044 54.841 54.840 -0.072 0.000 0.858 222 L CB 0.690 42.690 42.059 -0.099 0.000 1.120 222 L HN 0.443 nan 8.230 nan 0.000 0.474 223 K N 2.288 122.667 120.400 -0.035 0.000 1.985 223 K HA -0.083 4.223 4.320 -0.024 0.000 0.210 223 K C 0.202 176.805 176.600 0.005 0.000 1.047 223 K CA 1.433 57.715 56.287 -0.009 0.000 0.932 223 K CB 0.279 32.779 32.500 -0.000 0.000 0.716 223 K HN 0.401 nan 8.250 nan 0.000 0.439 224 K N -0.502 119.897 120.400 -0.001 0.000 2.464 224 K HA 0.242 4.548 4.320 -0.024 0.000 0.253 224 K C -1.702 174.892 176.600 -0.010 0.000 0.933 224 K CA -0.636 55.641 56.287 -0.018 0.000 0.801 224 K CB 1.688 34.177 32.500 -0.019 0.000 1.271 224 K HN -0.055 nan 8.250 nan 0.000 0.430 225 F N 4.254 124.063 119.950 -0.235 0.000 2.430 225 F HA 0.491 5.003 4.527 -0.025 0.000 0.362 225 F C -1.022 174.549 175.800 -0.381 0.000 1.103 225 F CA -1.157 56.684 58.000 -0.266 0.000 1.045 225 F CB 0.217 39.087 39.000 -0.217 0.000 1.276 225 F HN 0.218 nan 8.300 nan 0.000 0.444 229 K N 3.448 123.689 120.400 -0.265 0.000 2.221 229 K HA 0.751 5.056 4.320 -0.024 0.000 0.258 229 K C -1.560 174.650 176.600 -0.650 0.000 0.944 229 K CA -0.601 55.376 56.287 -0.517 0.000 0.823 229 K CB 1.273 33.113 32.500 -1.099 0.000 1.113 229 K HN 0.470 nan 8.250 nan 0.000 0.431 230 F N 5.521 125.333 119.950 -0.229 0.000 2.371 230 F HA 0.237 4.752 4.527 -0.021 0.000 0.363 230 F C 1.142 176.820 175.800 -0.203 0.000 1.122 230 F CA -0.627 57.252 58.000 -0.202 0.000 1.129 230 F CB 0.798 39.728 39.000 -0.117 0.000 1.173 230 F HN 0.468 nan 8.300 nan 0.000 0.489 231 L N 2.297 123.452 121.223 -0.112 0.000 2.191 231 L HA -0.196 4.129 4.340 -0.024 0.000 0.212 231 L C 0.705 177.535 176.870 -0.066 0.000 1.103 231 L CA 1.397 56.157 54.840 -0.132 0.000 0.769 231 L CB -0.401 41.575 42.059 -0.137 0.000 0.908 231 L HN 0.598 nan 8.230 nan 0.000 0.438 232 N N -1.023 117.667 118.700 -0.016 0.000 2.380 232 N HA 0.045 4.771 4.740 -0.024 0.000 0.255 232 N C -0.412 175.097 175.510 -0.000 0.000 1.158 232 N CA -0.150 52.891 53.050 -0.014 0.000 0.878 232 N CB 0.136 38.615 38.487 -0.013 0.000 1.138 232 N HN 0.061 nan 8.380 nan 0.000 0.509 233 D N 0.848 121.258 120.400 0.016 0.000 2.383 233 D HA 0.027 4.653 4.640 -0.024 0.000 0.252 233 D C 0.604 176.887 176.300 -0.028 0.000 1.166 233 D CA 0.227 54.240 54.000 0.022 0.000 0.879 233 D CB 0.835 41.683 40.800 0.080 0.000 1.164 233 D HN 0.308 nan 8.370 nan 0.000 0.462 234 S N 3.164 118.838 115.700 -0.043 0.000 2.539 234 S HA 0.085 4.541 4.470 -0.024 0.000 0.221 234 S C 1.492 176.043 174.600 -0.082 0.000 0.987 234 S CA -0.448 57.719 58.200 -0.054 0.000 0.929 234 S CB 0.245 63.420 63.200 -0.042 0.000 0.832 234 S HN 0.451 nan 8.310 nan 0.000 0.492 235 I N 1.164 121.648 120.570 -0.143 0.000 2.729 235 I HA 0.253 4.408 4.170 -0.024 0.000 0.256 235 I C 0.561 176.554 176.117 -0.207 0.000 1.115 235 I CA 0.475 61.642 61.300 -0.221 0.000 1.446 235 I CB -0.610 37.108 38.000 -0.470 0.000 1.176 235 I HN 0.152 nan 8.210 nan 0.000 0.446 236 V N 3.249 123.029 119.914 -0.223 0.000 2.432 236 V HA 0.243 4.349 4.120 -0.024 0.000 0.275 236 V C -0.615 175.438 176.094 -0.069 0.000 1.043 236 V CA -0.357 61.864 62.300 -0.131 0.000 0.925 236 V CB 1.604 33.365 31.823 -0.104 0.000 0.985 236 V HN 0.202 nan 8.190 nan 0.000 0.466 237 D N 6.996 127.378 120.400 -0.030 0.000 2.473 237 D HA 0.446 5.072 4.640 -0.024 0.000 0.253 237 D C -2.780 173.507 176.300 -0.021 0.000 1.233 237 D CA -1.779 52.204 54.000 -0.029 0.000 0.908 237 D CB 2.794 43.596 40.800 0.005 0.000 1.170 237 D HN 0.264 nan 8.370 nan 0.000 0.558 238 P HA 0.111 nan 4.420 nan 0.000 0.284 238 P C 1.045 178.227 177.300 -0.197 0.000 1.258 238 P CA -0.576 62.310 63.100 -0.355 0.000 0.824 238 P CB 1.718 32.877 31.700 -0.901 0.000 1.038 239 V N 1.387 121.197 119.914 -0.174 0.000 2.469 239 V HA -0.256 3.850 4.120 -0.024 0.000 0.251 239 V C 1.508 177.519 176.094 -0.139 0.000 1.064 239 V CA 2.250 64.471 62.300 -0.132 0.000 1.066 239 V CB -1.620 30.114 31.823 -0.150 0.000 0.667 239 V HN 0.494 nan 8.190 nan 0.000 0.461 240 D N -0.029 120.275 120.400 -0.159 0.000 2.221 240 D HA -0.175 4.451 4.640 -0.024 0.000 0.204 240 D C 2.273 178.619 176.300 0.077 0.000 0.982 240 D CA 1.432 55.389 54.000 -0.071 0.000 0.857 240 D CB -0.299 40.439 40.800 -0.103 0.000 0.934 240 D HN 0.394 nan 8.370 nan 0.000 0.475 241 S N -0.129 115.621 115.700 0.083 0.000 2.419 241 S HA -0.213 4.242 4.470 -0.024 0.000 0.235 241 S C 1.602 176.285 174.600 0.138 0.000 1.019 241 S CA 1.020 59.321 58.200 0.167 0.000 0.982 241 S CB -0.179 63.131 63.200 0.183 0.000 0.789 241 S HN 0.285 nan 8.310 nan 0.000 0.490 242 E N -1.156 119.108 120.200 0.106 0.000 2.268 242 E HA -0.118 4.217 4.350 -0.024 0.000 0.195 242 E C 0.387 177.207 176.600 0.366 0.000 0.995 242 E CA 0.717 57.208 56.400 0.152 0.000 0.836 242 E CB 0.003 29.722 29.700 0.032 0.000 0.763 242 E HN 0.633 nan 8.360 nan 0.000 0.491 243 W N -0.539 120.843 121.300 0.136 0.000 2.926 243 W HA 0.262 4.913 4.660 -0.017 0.000 0.419 243 W C -0.411 176.315 176.519 0.345 0.000 0.993 243 W CA -1.222 56.263 57.345 0.233 0.000 2.025 243 W CB -0.408 29.169 29.460 0.195 0.000 1.152 243 W HN -0.048 nan 8.180 nan 0.000 0.659 244 F N -0.128 120.027 119.950 0.340 0.000 3.057 244 F HA -0.200 4.315 4.527 -0.020 0.000 0.287 244 F C 1.032 176.965 175.800 0.222 0.000 0.834 244 F CA 0.732 58.890 58.000 0.262 0.000 1.147 244 F CB -1.156 37.959 39.000 0.191 0.000 1.245 244 F HN -0.025 nan 8.300 nan 0.000 0.509 245 G N -0.846 108.190 108.800 0.394 0.000 2.552 245 G HA2 0.633 4.579 3.960 -0.024 0.000 0.318 245 G HA3 0.633 4.579 3.960 -0.024 0.000 0.318 245 G C -1.358 173.736 174.900 0.323 0.000 1.240 245 G CA -0.261 45.006 45.100 0.279 0.000 1.002 245 G HN 0.208 nan 8.290 nan 0.000 0.493 246 F N -2.585 117.356 119.950 -0.015 0.000 2.858 246 F HA 0.449 4.961 4.527 -0.025 0.000 0.319 246 F C -1.322 174.372 175.800 -0.177 0.000 1.166 246 F CA -1.507 56.420 58.000 -0.122 0.000 0.899 246 F CB 0.664 39.639 39.000 -0.041 0.000 1.332 246 F HN 0.458 nan 8.300 nan 0.000 0.461 247 Y N 2.809 122.682 120.300 -0.712 0.000 2.810 247 Y HA 0.136 4.663 4.550 -0.037 0.000 0.332 247 Y C 0.890 176.717 175.900 -0.122 0.000 1.243 247 Y CA 0.444 58.283 58.100 -0.436 0.000 1.537 247 Y CB 0.152 38.239 38.460 -0.623 0.000 1.265 247 Y HN 0.322 nan 8.280 nan 0.000 0.572 248 R N 2.162 122.715 120.500 0.089 0.000 2.570 248 R HA 0.080 4.406 4.340 -0.024 0.000 0.277 248 R C 0.467 176.804 176.300 0.061 0.000 1.039 248 R CA -0.078 56.068 56.100 0.076 0.000 1.065 248 R CB 0.426 30.755 30.300 0.047 0.000 0.964 248 R HN 0.775 nan 8.270 nan 0.000 0.428 249 S N 2.355 118.099 115.700 0.073 0.000 2.561 249 S HA 0.134 4.590 4.470 -0.024 0.000 0.294 249 S C 1.095 175.702 174.600 0.012 0.000 1.294 249 S CA 1.223 59.455 58.200 0.052 0.000 1.055 249 S CB 0.249 63.494 63.200 0.075 0.000 0.819 249 S HN 0.935 nan 8.310 nan 0.000 0.503 250 G N 2.596 111.387 108.800 -0.015 0.000 2.179 250 G HA2 -0.195 3.751 3.960 -0.024 0.000 0.260 250 G HA3 -0.195 3.751 3.960 -0.024 0.000 0.260 250 G C -0.237 174.630 174.900 -0.054 0.000 0.977 250 G CA 0.872 45.958 45.100 -0.024 0.000 0.641 250 G HN 1.370 nan 8.290 nan 0.000 0.533 251 Q N -3.293 116.450 119.800 -0.097 0.000 2.738 251 Q HA 0.798 5.123 4.340 -0.024 0.000 0.301 251 Q C -0.353 175.493 176.000 -0.257 0.000 0.901 251 Q CA 0.055 55.781 55.803 -0.128 0.000 0.756 251 Q CB 0.853 29.550 28.738 -0.069 0.000 1.463 251 Q HN 1.533 nan 8.270 nan 0.000 0.432 252 A N -0.361 122.266 122.820 -0.322 0.000 2.843 252 A HA 0.395 4.701 4.320 -0.024 0.000 0.248 252 A C 0.063 177.315 177.584 -0.552 0.000 0.904 252 A CA -0.076 51.504 52.037 -0.760 0.000 1.091 252 A CB -0.019 18.616 19.000 -0.609 0.000 1.208 252 A HN 0.590 nan 8.150 nan 0.000 0.476 253 K N 0.074 120.397 120.400 -0.129 0.000 2.418 253 K HA 0.173 4.479 4.320 -0.024 0.000 0.208 253 K C 0.427 177.134 176.600 0.178 0.000 1.261 253 K CA 0.178 56.501 56.287 0.060 0.000 0.874 253 K CB 0.346 32.849 32.500 0.006 0.000 1.451 253 K HN 0.464 nan 8.250 nan 0.000 0.466 254 E N 2.245 122.512 120.200 0.111 0.000 2.316 254 E HA 0.036 4.372 4.350 -0.024 0.000 0.275 254 E C -0.865 175.780 176.600 0.075 0.000 1.029 254 E CA -0.270 56.171 56.400 0.068 0.000 0.871 254 E CB 0.941 30.659 29.700 0.030 0.000 1.022 254 E HN 0.257 nan 8.360 nan 0.000 0.418 255 T N 2.287 116.815 114.554 -0.043 0.000 2.945 255 T HA 0.625 4.961 4.350 -0.024 0.000 0.286 255 T C 0.223 174.882 174.700 -0.068 0.000 1.025 255 T CA -0.917 61.095 62.100 -0.147 0.000 1.039 255 T CB 0.745 69.429 68.868 -0.305 0.000 1.068 255 T HN 0.476 nan 8.240 nan 0.000 0.497 256 I N -0.978 119.566 120.570 -0.044 0.000 2.828 256 I HA 0.708 4.864 4.170 -0.024 0.000 0.302 256 I C -2.912 173.208 176.117 0.005 0.000 1.101 256 I CA -3.195 58.098 61.300 -0.011 0.000 1.031 256 I CB 2.500 40.508 38.000 0.015 0.000 1.231 256 I HN 0.407 nan 8.210 nan 0.000 0.427 257 P HA 0.126 nan 4.420 nan 0.000 0.276 257 P C 0.645 177.918 177.300 -0.045 0.000 1.261 257 P CA -0.539 62.546 63.100 -0.025 0.000 0.800 257 P CB 1.462 33.103 31.700 -0.098 0.000 1.066 258 L N 1.430 122.626 121.223 -0.046 0.000 2.021 258 L HA -0.265 4.060 4.340 -0.024 0.000 0.215 258 L C 2.258 178.940 176.870 -0.313 0.000 1.074 258 L CA 2.254 57.054 54.840 -0.068 0.000 0.760 258 L CB -1.550 40.490 42.059 -0.030 0.000 0.889 258 L HN 0.262 nan 8.230 nan 0.000 0.433 259 Q N -0.231 119.223 119.800 -0.577 0.000 2.291 259 Q HA -0.152 4.174 4.340 -0.024 0.000 0.206 259 Q C 1.900 177.721 176.000 -0.300 0.000 0.976 259 Q CA 1.668 56.956 55.803 -0.858 0.000 0.875 259 Q CB -0.124 28.212 28.738 -0.670 0.000 0.927 259 Q HN 0.660 nan 8.270 nan 0.000 0.450 260 E N -0.251 119.862 120.200 -0.146 0.000 2.474 260 E HA 0.024 4.360 4.350 -0.024 0.000 0.195 260 E C -0.011 176.608 176.600 0.033 0.000 1.039 260 E CA 0.307 56.687 56.400 -0.032 0.000 0.881 260 E CB 0.426 30.109 29.700 -0.028 0.000 0.970 260 E HN 0.321 nan 8.360 nan 0.000 0.486 261 T N -1.530 113.057 114.554 0.057 0.000 2.899 261 T HA 0.133 4.469 4.350 -0.024 0.000 0.284 261 T C 1.416 176.195 174.700 0.133 0.000 1.004 261 T CA -0.318 61.849 62.100 0.112 0.000 1.043 261 T CB 1.765 70.722 68.868 0.149 0.000 1.013 261 T HN -0.035 nan 8.240 nan 0.000 0.518 262 S N 1.460 117.231 115.700 0.118 0.000 2.428 262 S HA -0.107 4.349 4.470 -0.024 0.000 0.230 262 S C 1.935 176.589 174.600 0.091 0.000 1.014 262 S CA 0.535 58.793 58.200 0.097 0.000 0.957 262 S CB -0.820 62.428 63.200 0.080 0.000 0.784 262 S HN 0.640 nan 8.310 nan 0.000 0.499 263 L N 0.620 121.907 121.223 0.106 0.000 2.081 263 L HA -0.069 4.257 4.340 -0.024 0.000 0.212 263 L C 2.160 179.059 176.870 0.050 0.000 1.080 263 L CA 1.798 56.682 54.840 0.074 0.000 0.754 263 L CB -1.009 41.104 42.059 0.089 0.000 0.893 263 L HN 0.406 nan 8.230 nan 0.000 0.433 264 Y N -0.091 120.182 120.300 -0.044 0.000 2.201 264 Y HA -0.130 4.406 4.550 -0.023 0.000 0.292 264 Y C 2.703 178.582 175.900 -0.034 0.000 1.119 264 Y CA 2.125 60.189 58.100 -0.060 0.000 1.127 264 Y CB -0.503 37.924 38.460 -0.055 0.000 1.019 264 Y HN 0.369 nan 8.280 nan 0.000 0.514 265 T N -1.795 112.862 114.554 0.172 0.000 2.867 265 T HA -0.162 4.174 4.350 -0.024 0.000 0.268 265 T C 1.466 176.161 174.700 -0.009 0.000 1.057 265 T CA 1.568 63.721 62.100 0.088 0.000 1.136 265 T CB -0.368 68.574 68.868 0.124 0.000 0.874 265 T HN 0.454 nan 8.240 nan 0.000 0.466 266 Q N 0.579 120.376 119.800 -0.005 0.000 2.425 266 Q HA 0.096 4.422 4.340 -0.024 0.000 0.204 266 Q C 0.204 176.167 176.000 -0.063 0.000 0.933 266 Q CA 0.220 56.007 55.803 -0.025 0.000 0.939 266 Q CB 0.012 28.748 28.738 -0.003 0.000 1.044 266 Q HN 0.422 nan 8.270 nan 0.000 0.513 267 D N 0.676 121.011 120.400 -0.108 0.000 2.697 267 D HA -0.208 4.418 4.640 -0.024 0.000 0.235 267 D C 0.327 176.570 176.300 -0.094 0.000 1.167 267 D CA 0.484 54.388 54.000 -0.160 0.000 0.656 267 D CB -0.444 40.232 40.800 -0.206 0.000 1.025 267 D HN 0.338 nan 8.370 nan 0.000 0.419 268 R N -0.163 120.303 120.500 -0.056 0.000 2.148 268 R HA -0.000 4.325 4.340 -0.024 0.000 0.227 268 R C 1.973 178.263 176.300 -0.017 0.000 1.103 268 R CA 0.745 56.829 56.100 -0.027 0.000 0.983 268 R CB 0.180 30.479 30.300 -0.002 0.000 0.874 268 R HN 0.378 nan 8.270 nan 0.000 0.451 269 L N -0.890 120.312 121.223 -0.035 0.000 2.693 269 L HA 0.241 4.567 4.340 -0.024 0.000 0.235 269 L C 0.840 177.684 176.870 -0.044 0.000 1.127 269 L CA 0.194 55.024 54.840 -0.017 0.000 0.914 269 L CB 0.778 42.826 42.059 -0.017 0.000 1.193 269 L HN 0.445 nan 8.230 nan 0.000 0.502 270 G N 0.154 108.905 108.800 -0.081 0.000 2.157 270 G HA2 -0.301 3.644 3.960 -0.024 0.000 0.248 270 G HA3 -0.301 3.644 3.960 -0.024 0.000 0.248 270 G C 0.855 175.687 174.900 -0.113 0.000 0.979 270 G CA 0.414 45.459 45.100 -0.092 0.000 0.650 270 G HN 0.281 nan 8.290 nan 0.000 0.529 271 L N -0.215 120.926 121.223 -0.136 0.000 2.131 271 L HA -0.017 4.309 4.340 -0.024 0.000 0.210 271 L C 2.822 179.595 176.870 -0.162 0.000 1.092 271 L CA 1.966 56.747 54.840 -0.099 0.000 0.759 271 L CB -0.324 41.678 42.059 -0.095 0.000 0.903 271 L HN 0.324 nan 8.230 nan 0.000 0.435 272 K N 0.444 120.553 120.400 -0.484 0.000 2.062 272 K HA -0.079 4.227 4.320 -0.024 0.000 0.205 272 K C 0.862 177.320 176.600 -0.237 0.000 1.051 272 K CA 0.605 56.498 56.287 -0.655 0.000 0.941 272 K CB 0.155 32.105 32.500 -0.916 0.000 0.719 272 K HN 0.305 nan 8.250 nan 0.000 0.440 276 N N 0.900 119.624 118.700 0.041 0.000 2.309 276 N HA 0.049 4.775 4.740 -0.024 0.000 0.182 276 N C 1.297 176.812 175.510 0.009 0.000 1.018 276 N CA 1.331 54.394 53.050 0.022 0.000 0.876 276 N CB -0.122 38.366 38.487 0.001 0.000 0.972 276 N HN 0.308 nan 8.380 nan 0.000 0.434 277 A N -0.238 122.584 122.820 0.003 0.000 2.337 277 A HA 0.475 4.781 4.320 -0.024 0.000 0.227 277 A C 1.422 179.007 177.584 0.003 0.000 1.259 277 A CA 0.483 52.520 52.037 -0.001 0.000 0.870 277 A CB -0.432 18.564 19.000 -0.007 0.000 0.927 277 A HN 0.270 nan 8.150 nan 0.000 0.497 278 G N -0.759 108.045 108.800 0.008 0.000 2.148 278 G HA2 -0.348 3.598 3.960 -0.024 0.000 0.254 278 G HA3 -0.348 3.598 3.960 -0.024 0.000 0.254 278 G C 0.732 175.631 174.900 -0.001 0.000 0.981 278 G CA 0.739 45.843 45.100 0.007 0.000 0.670 278 G HN 0.583 nan 8.290 nan 0.000 0.528 279 Q N -0.840 118.956 119.800 -0.007 0.000 2.389 279 Q HA 0.310 4.636 4.340 -0.024 0.000 0.204 279 Q C 1.172 177.133 176.000 -0.064 0.000 0.944 279 Q CA 0.393 56.187 55.803 -0.015 0.000 0.908 279 Q CB 0.259 28.997 28.738 -0.001 0.000 1.002 279 Q HN 0.614 nan 8.270 nan 0.000 0.493 280 L N 1.113 122.269 121.223 -0.112 0.000 2.289 280 L HA 0.408 4.734 4.340 -0.024 0.000 0.285 280 L C -0.641 175.986 176.870 -0.405 0.000 1.049 280 L CA -0.826 53.816 54.840 -0.329 0.000 0.804 280 L CB 1.534 43.385 42.059 -0.346 0.000 1.195 280 L HN -0.185 nan 8.230 nan 0.000 0.428 281 V N 3.185 122.726 119.914 -0.622 0.000 2.483 281 V HA 0.390 4.495 4.120 -0.024 0.000 0.297 281 V C -0.739 174.909 176.094 -0.744 0.000 1.027 281 V CA -0.404 61.610 62.300 -0.476 0.000 0.855 281 V CB 1.686 33.333 31.823 -0.292 0.000 0.995 281 V HN 0.403 nan 8.190 nan 0.000 0.424 282 F N 5.295 124.985 119.950 -0.434 0.000 2.311 282 F HA 0.594 5.105 4.527 -0.026 0.000 0.371 282 F C 0.017 175.621 175.800 -0.326 0.000 1.083 282 F CA -0.361 57.191 58.000 -0.747 0.000 1.113 282 F CB 1.028 39.211 39.000 -1.362 0.000 1.349 282 F HN 0.210 nan 8.300 nan 0.000 0.470 283 L N 3.278 124.617 121.223 0.193 0.000 2.322 283 L HA 0.871 5.197 4.340 -0.024 0.000 0.279 283 L C -0.081 177.141 176.870 0.586 0.000 1.036 283 L CA -0.894 54.171 54.840 0.374 0.000 0.807 283 L CB 1.758 44.001 42.059 0.306 0.000 1.226 283 L HN 0.602 nan 8.230 nan 0.000 0.433 284 A N 1.500 124.574 122.820 0.423 0.000 2.393 284 A HA 0.752 5.058 4.320 -0.024 0.000 0.306 284 A C -0.657 176.853 177.584 -0.123 0.000 1.050 284 A CA -0.439 51.645 52.037 0.078 0.000 0.724 284 A CB 2.003 21.049 19.000 0.078 0.000 1.248 284 A HN 0.562 nan 8.150 nan 0.000 0.424 285 T N 0.813 115.077 114.554 -0.483 0.000 2.906 285 T HA 0.475 4.811 4.350 -0.024 0.000 0.295 285 T C -0.508 173.969 174.700 -0.372 0.000 1.061 285 T CA -0.452 61.257 62.100 -0.652 0.000 1.000 285 T CB 1.035 69.039 68.868 -1.439 0.000 1.103 285 T HN 0.682 nan 8.240 nan 0.000 0.486 286 E N 0.811 120.866 120.200 -0.241 0.000 2.374 286 E HA 0.539 4.875 4.350 -0.024 0.000 0.260 286 E C 0.378 176.945 176.600 -0.055 0.000 1.101 286 E CA -0.022 56.312 56.400 -0.111 0.000 0.907 286 E CB 0.986 30.648 29.700 -0.062 0.000 1.014 286 E HN 1.055 nan 8.360 nan 0.000 0.427 287 G N 1.665 110.467 108.800 0.003 0.000 2.440 287 G HA2 -0.136 3.810 3.960 -0.024 0.000 0.684 287 G HA3 -0.136 3.810 3.960 -0.024 0.000 0.684 287 G C -0.879 174.058 174.900 0.063 0.000 1.309 287 G CA -0.677 44.446 45.100 0.038 0.000 0.931 287 G HN 0.528 nan 8.290 nan 0.000 0.612 288 D N -0.854 119.539 120.400 -0.012 0.000 2.478 288 D HA 0.418 5.044 4.640 -0.024 0.000 0.274 288 D C 0.645 176.792 176.300 -0.256 0.000 1.234 288 D CA -0.333 53.633 54.000 -0.057 0.000 1.069 288 D CB 0.540 41.309 40.800 -0.053 0.000 1.113 288 D HN 0.502 nan 8.370 nan 0.000 0.571 289 H N 0.506 119.346 119.070 -0.383 0.000 3.070 289 H HA 0.057 4.609 4.556 -0.006 0.000 0.313 289 H C 0.707 175.553 175.328 -0.804 0.000 0.997 289 H CA 0.745 56.410 56.048 -0.639 0.000 1.438 289 H CB -0.373 29.207 29.762 -0.302 0.000 1.455 289 H HN 0.305 nan 8.280 nan 0.000 0.575 290 L N 2.650 122.793 121.223 -1.801 0.000 4.555 290 L HA -0.336 3.990 4.340 -0.024 0.000 0.431 290 L C -0.131 176.496 176.870 -0.406 0.000 1.136 290 L CA 0.688 54.981 54.840 -0.911 0.000 0.972 290 L CB -1.317 40.476 42.059 -0.444 0.000 1.999 290 L HN 0.748 nan 8.230 nan 0.000 0.900 291 Q N 1.752 121.288 119.800 -0.439 0.000 2.406 291 Q HA 0.579 4.905 4.340 -0.024 0.000 0.242 291 Q C -0.203 175.864 176.000 0.111 0.000 1.036 291 Q CA -0.005 55.741 55.803 -0.094 0.000 0.904 291 Q CB 0.866 29.552 28.738 -0.086 0.000 1.244 291 Q HN 0.427 nan 8.270 nan 0.000 0.478 292 L N -0.277 121.039 121.223 0.155 0.000 2.431 292 L HA 0.703 5.028 4.340 -0.024 0.000 0.266 292 L C -0.097 176.893 176.870 0.199 0.000 0.978 292 L CA -1.031 53.930 54.840 0.202 0.000 0.822 292 L CB 1.882 44.142 42.059 0.336 0.000 1.310 292 L HN 0.382 nan 8.230 nan 0.000 0.409 293 S N 0.752 116.581 115.700 0.215 0.000 2.624 293 S HA 0.444 4.900 4.470 -0.024 0.000 0.263 293 S C 1.098 175.868 174.600 0.284 0.000 1.287 293 S CA 0.354 58.680 58.200 0.209 0.000 0.990 293 S CB 1.439 64.758 63.200 0.199 0.000 0.950 293 S HN 0.915 nan 8.310 nan 0.000 0.561 294 E N 0.596 120.918 120.200 0.204 0.000 2.072 294 E HA -0.063 4.273 4.350 -0.024 0.000 0.191 294 E C 2.018 178.782 176.600 0.273 0.000 0.985 294 E CA 1.606 58.132 56.400 0.211 0.000 0.801 294 E CB -1.621 28.153 29.700 0.123 0.000 0.750 294 E HN 0.812 nan 8.360 nan 0.000 0.452 295 E N -0.909 119.434 120.200 0.237 0.000 2.038 295 E HA -0.191 4.144 4.350 -0.024 0.000 0.195 295 E C 1.783 178.548 176.600 0.275 0.000 1.000 295 E CA 1.163 57.691 56.400 0.213 0.000 0.803 295 E CB -0.815 28.997 29.700 0.187 0.000 0.750 295 E HN 0.870 nan 8.360 nan 0.000 0.448 296 W N 0.052 121.478 121.300 0.210 0.000 2.355 296 W HA -0.119 4.530 4.660 -0.018 0.000 0.309 296 W C 2.121 178.831 176.519 0.319 0.000 1.206 296 W CA 1.626 59.145 57.345 0.290 0.000 1.284 296 W CB -0.548 29.053 29.460 0.235 0.000 1.145 296 W HN 0.246 nan 8.180 nan 0.000 0.502 297 F N -0.127 120.100 119.950 0.463 0.000 2.069 297 F HA -0.264 4.249 4.527 -0.025 0.000 0.298 297 F C 2.752 178.617 175.800 0.109 0.000 1.113 297 F CA 3.426 61.619 58.000 0.322 0.000 1.214 297 F CB -1.309 37.877 39.000 0.310 0.000 0.978 297 F HN 0.074 nan 8.300 nan 0.000 0.474 298 Y N -0.545 119.917 120.300 0.270 0.000 2.181 298 Y HA 0.062 4.598 4.550 -0.024 0.000 0.288 298 Y C 2.554 178.379 175.900 -0.125 0.000 1.146 298 Y CA 1.746 59.895 58.100 0.082 0.000 1.164 298 Y CB -1.635 36.899 38.460 0.123 0.000 0.982 298 Y HN 0.292 nan 8.280 nan 0.000 0.515 299 A N -0.855 121.850 122.820 -0.191 0.000 1.898 299 A HA -0.094 4.212 4.320 -0.024 0.000 0.216 299 A C 1.728 178.872 177.584 -0.733 0.000 1.181 299 A CA 2.121 53.879 52.037 -0.466 0.000 0.620 299 A CB -0.741 17.929 19.000 -0.551 0.000 0.819 299 A HN 0.851 nan 8.150 nan 0.000 0.442 300 H N -2.694 116.052 119.070 -0.539 0.000 3.017 300 H HA 0.316 4.858 4.556 -0.022 0.000 0.255 300 H C 1.451 176.578 175.328 -0.336 0.000 0.990 300 H CA 0.164 55.865 56.048 -0.578 0.000 1.205 300 H CB 0.634 29.728 29.762 -1.113 0.000 1.460 300 H HN 0.319 nan 8.280 nan 0.000 0.478 301 I N 0.156 120.542 120.570 -0.307 0.000 3.039 301 I HA -0.059 4.097 4.170 -0.024 0.000 0.270 301 I C 1.791 177.777 176.117 -0.218 0.000 1.150 301 I CA 0.464 61.620 61.300 -0.241 0.000 1.448 301 I CB -0.262 37.340 38.000 -0.662 0.000 1.197 301 I HN 0.191 nan 8.210 nan 0.000 0.450 302 I N 2.182 122.544 120.570 -0.346 0.000 2.264 302 I HA -0.166 3.990 4.170 -0.024 0.000 0.248 302 I C -0.167 175.862 176.117 -0.146 0.000 1.111 302 I CA 1.720 62.913 61.300 -0.178 0.000 1.382 302 I CB -2.513 35.429 38.000 -0.097 0.000 1.060 302 I HN 0.095 nan 8.210 nan 0.000 0.418 303 P HA -0.173 nan 4.420 nan 0.000 0.217 303 P C 1.636 178.708 177.300 -0.379 0.000 1.148 303 P CA 1.461 64.347 63.100 -0.357 0.000 0.828 303 P CB -0.190 31.183 31.700 -0.545 0.000 0.783 304 F N -1.929 117.954 119.950 -0.112 0.000 2.802 304 F HA 0.081 4.594 4.527 -0.023 0.000 0.300 304 F C 1.806 177.576 175.800 -0.050 0.000 1.168 304 F CA 0.784 58.737 58.000 -0.079 0.000 1.433 304 F CB -0.545 38.404 39.000 -0.084 0.000 1.115 304 F HN -0.125 nan 8.300 nan 0.000 0.582 305 L N -1.560 119.711 121.223 0.079 0.000 2.817 305 L HA 0.357 4.683 4.340 -0.024 0.000 0.248 305 L C 1.402 178.302 176.870 0.049 0.000 1.133 305 L CA -0.128 54.758 54.840 0.076 0.000 0.935 305 L CB -0.125 41.982 42.059 0.080 0.000 1.266 305 L HN 0.046 nan 8.230 nan 0.000 0.535 306 G N 0.000 108.807 108.800 0.011 0.000 5.446 306 G HA2 0.000 3.946 3.960 -0.024 0.000 0.244 306 G HA3 0.000 3.946 3.960 -0.024 0.000 0.244 306 G CA 0.000 45.103 45.100 0.005 0.000 0.502 306 G HN 0.000 nan 8.290 nan 0.000 0.925