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 1uyi_1_A DATA FIRST_RESID 16 DATA SEQUENCE HVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK 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 16 H HA 0.000 nan 4.556 nan 0.000 0.296 16 H C 0.000 175.343 175.328 0.024 0.000 0.993 16 H CA 0.000 56.057 56.048 0.014 0.000 1.023 16 H CB 0.000 29.763 29.762 0.002 0.000 1.292 17 V N 2.233 122.161 119.914 0.023 0.000 2.370 17 V HA 0.305 4.447 4.120 0.036 0.000 0.279 17 V C 0.375 176.323 176.094 -0.242 0.000 1.029 17 V CA -0.551 61.708 62.300 -0.067 0.000 0.870 17 V CB 1.093 32.895 31.823 -0.035 0.000 0.984 17 V HN 0.712 nan 8.190 nan 0.000 0.451 18 E N 2.465 122.510 120.200 -0.259 0.000 2.249 18 E HA 0.422 4.793 4.350 0.036 0.000 0.280 18 E C -0.528 175.829 176.600 -0.405 0.000 1.016 18 E CA -0.370 55.792 56.400 -0.397 0.000 0.830 18 E CB 1.414 30.905 29.700 -0.349 0.000 1.081 18 E HN 0.630 nan 8.360 nan 0.000 0.395 19 T N 3.481 117.685 114.554 -0.582 0.000 2.771 19 T HA 0.425 4.797 4.350 0.036 0.000 0.281 19 T C -0.840 173.350 174.700 -0.850 0.000 0.982 19 T CA -0.450 61.322 62.100 -0.547 0.000 0.978 19 T CB 0.151 68.807 68.868 -0.353 0.000 0.930 19 T HN 0.194 nan 8.240 nan 0.000 0.447 20 F N 1.472 120.961 119.950 -0.769 0.000 2.532 20 F HA 0.662 5.211 4.527 0.037 0.000 0.321 20 F C 0.528 175.871 175.800 -0.761 0.000 1.089 20 F CA -1.299 56.180 58.000 -0.868 0.000 0.926 20 F CB 1.279 39.408 39.000 -1.452 0.000 1.168 20 F HN 0.588 nan 8.300 nan 0.000 0.459 21 A N 2.815 125.493 122.820 -0.235 0.000 2.401 21 A HA 0.533 4.875 4.320 0.036 0.000 0.259 21 A C -0.731 176.891 177.584 0.063 0.000 1.103 21 A CA -0.288 51.698 52.037 -0.085 0.000 0.789 21 A CB -0.155 18.839 19.000 -0.010 0.000 1.035 21 A HN 0.545 nan 8.150 nan 0.000 0.491 22 F N 1.273 121.358 119.950 0.225 0.000 2.459 22 F HA 0.121 4.670 4.527 0.037 0.000 0.346 22 F C 1.526 177.414 175.800 0.148 0.000 1.128 22 F CA 0.520 58.690 58.000 0.283 0.000 1.268 22 F CB 0.634 39.756 39.000 0.203 0.000 1.161 22 F HN 0.585 nan 8.300 nan 0.000 0.583 23 Q N 1.765 121.769 119.800 0.341 0.000 2.428 23 Q HA 0.064 4.425 4.340 0.036 0.000 0.276 23 Q C 1.163 177.243 176.000 0.133 0.000 1.059 23 Q CA 0.345 56.260 55.803 0.187 0.000 0.923 23 Q CB 0.342 29.166 28.738 0.145 0.000 1.283 23 Q HN 0.882 nan 8.270 nan 0.000 0.447 24 A N 2.701 125.567 122.820 0.077 0.000 1.940 24 A HA -0.255 4.086 4.320 0.036 0.000 0.219 24 A C 1.785 179.367 177.584 -0.004 0.000 1.176 24 A CA 1.931 53.991 52.037 0.038 0.000 0.631 24 A CB -0.265 18.748 19.000 0.023 0.000 0.814 24 A HN 0.796 nan 8.150 nan 0.000 0.446 25 E N -0.071 120.122 120.200 -0.010 0.000 2.072 25 E HA -0.123 4.249 4.350 0.036 0.000 0.191 25 E C 1.869 178.400 176.600 -0.115 0.000 0.985 25 E CA 1.156 57.526 56.400 -0.049 0.000 0.801 25 E CB -0.198 29.484 29.700 -0.029 0.000 0.750 25 E HN 0.593 nan 8.360 nan 0.000 0.452 26 I N 0.690 121.178 120.570 -0.136 0.000 2.202 26 I HA -0.152 4.040 4.170 0.036 0.000 0.242 26 I C 2.283 178.136 176.117 -0.440 0.000 1.091 26 I CA 1.209 62.300 61.300 -0.347 0.000 1.368 26 I CB -1.469 36.357 38.000 -0.290 0.000 1.058 26 I HN 0.054 nan 8.210 nan 0.000 0.410 27 A N 0.448 123.112 122.820 -0.261 0.000 1.908 27 A HA -0.287 4.055 4.320 0.036 0.000 0.218 27 A C 2.382 179.850 177.584 -0.194 0.000 1.181 27 A CA 2.072 53.975 52.037 -0.224 0.000 0.627 27 A CB -0.799 18.194 19.000 -0.013 0.000 0.818 27 A HN 0.553 nan 8.150 nan 0.000 0.445 28 Q N -0.885 118.828 119.800 -0.144 0.000 2.046 28 Q HA -0.150 4.211 4.340 0.036 0.000 0.200 28 Q C 2.013 177.930 176.000 -0.138 0.000 0.975 28 Q CA 1.654 57.388 55.803 -0.115 0.000 0.836 28 Q CB -0.257 28.430 28.738 -0.085 0.000 0.896 28 Q HN 0.585 nan 8.270 nan 0.000 0.428 29 L N 0.203 121.320 121.223 -0.177 0.000 2.046 29 L HA -0.148 4.214 4.340 0.036 0.000 0.208 29 L C 2.156 178.921 176.870 -0.174 0.000 1.077 29 L CA 1.714 56.462 54.840 -0.153 0.000 0.747 29 L CB -0.307 41.652 42.059 -0.166 0.000 0.896 29 L HN 0.326 nan 8.230 nan 0.000 0.432 30 M N -1.019 118.396 119.600 -0.309 0.000 2.108 30 M HA -0.236 4.265 4.480 0.036 0.000 0.261 30 M C 2.281 178.478 176.300 -0.172 0.000 1.066 30 M CA 2.107 57.227 55.300 -0.301 0.000 1.107 30 M CB -0.501 31.790 32.600 -0.514 0.000 1.356 30 M HN 0.292 nan 8.290 nan 0.000 0.406 31 S N 0.696 116.310 115.700 -0.143 0.000 2.368 31 S HA -0.114 4.378 4.470 0.036 0.000 0.225 31 S C 1.749 176.323 174.600 -0.043 0.000 1.030 31 S CA 1.026 59.181 58.200 -0.076 0.000 0.999 31 S CB -0.375 62.787 63.200 -0.063 0.000 0.844 31 S HN 0.278 nan 8.310 nan 0.000 0.459 32 L N 1.882 123.073 121.223 -0.052 0.000 2.012 32 L HA -0.059 4.302 4.340 0.036 0.000 0.210 32 L C 1.972 178.839 176.870 -0.005 0.000 1.073 32 L CA 1.612 56.431 54.840 -0.035 0.000 0.748 32 L CB -0.640 41.383 42.059 -0.060 0.000 0.891 32 L HN 0.290 nan 8.230 nan 0.000 0.431 33 I N -1.063 119.511 120.570 0.005 0.000 2.226 33 I HA -0.341 3.850 4.170 0.036 0.000 0.245 33 I C 2.332 178.482 176.117 0.054 0.000 1.100 33 I CA 1.516 62.839 61.300 0.039 0.000 1.374 33 I CB -0.253 37.789 38.000 0.070 0.000 1.057 33 I HN 0.230 nan 8.210 nan 0.000 0.413 34 I N 0.669 121.265 120.570 0.044 0.000 2.315 34 I HA -0.253 3.939 4.170 0.036 0.000 0.248 34 I C 1.956 178.110 176.117 0.061 0.000 1.117 34 I CA 1.220 62.557 61.300 0.061 0.000 1.404 34 I CB -0.417 37.611 38.000 0.046 0.000 1.071 34 I HN 0.319 nan 8.210 nan 0.000 0.419 35 N N -0.097 118.630 118.700 0.046 0.000 2.368 35 N HA -0.003 4.759 4.740 0.036 0.000 0.176 35 N C 0.626 176.188 175.510 0.087 0.000 1.021 35 N CA 0.526 53.611 53.050 0.058 0.000 0.888 35 N CB -0.310 38.197 38.487 0.034 0.000 0.995 35 N HN 0.182 nan 8.380 nan 0.000 0.437 36 T N 1.884 116.486 114.554 0.079 0.000 2.916 36 T HA 0.026 4.397 4.350 0.036 0.000 0.303 36 T C -0.057 174.752 174.700 0.183 0.000 1.025 36 T CA -0.324 61.844 62.100 0.112 0.000 1.142 36 T CB 0.212 69.119 68.868 0.064 0.000 0.947 36 T HN 0.017 nan 8.240 nan 0.000 0.544 37 F N 4.934 124.942 119.950 0.096 0.000 2.502 37 F HA 0.372 4.922 4.527 0.038 0.000 0.371 37 F C -0.528 175.390 175.800 0.197 0.000 1.083 37 F CA -0.747 57.320 58.000 0.113 0.000 1.174 37 F CB -0.074 38.968 39.000 0.071 0.000 1.096 37 F HN 0.558 nan 8.300 nan 0.000 0.545 38 Y N 4.793 124.721 120.300 -0.618 0.000 2.274 38 Y HA 0.214 4.781 4.550 0.028 0.000 0.323 38 Y C 0.026 175.673 175.900 -0.423 0.000 1.171 38 Y CA -0.594 57.252 58.100 -0.423 0.000 1.163 38 Y CB 1.081 39.456 38.460 -0.142 0.000 1.183 38 Y HN 0.514 nan 8.280 nan 0.000 0.424 39 S N 2.852 118.023 115.700 -0.883 0.000 2.461 39 S HA -0.086 4.406 4.470 0.036 0.000 0.228 39 S C 1.036 175.381 174.600 -0.425 0.000 1.005 39 S CA 0.563 58.432 58.200 -0.553 0.000 0.942 39 S CB -0.123 62.845 63.200 -0.387 0.000 0.776 39 S HN 0.760 nan 8.310 nan 0.000 0.514 40 N N 1.693 119.935 118.700 -0.763 0.000 3.111 40 N HA 0.059 4.821 4.740 0.036 0.000 0.302 40 N C 0.723 176.238 175.510 0.008 0.000 1.317 40 N CA -0.074 52.759 53.050 -0.362 0.000 1.151 40 N CB 0.018 38.280 38.487 -0.375 0.000 1.456 40 N HN 0.318 nan 8.380 nan 0.000 0.547 41 K N 0.498 120.946 120.400 0.080 0.000 2.211 41 K HA -0.196 4.146 4.320 0.036 0.000 0.204 41 K C 1.667 178.395 176.600 0.214 0.000 1.047 41 K CA 1.295 57.700 56.287 0.198 0.000 0.935 41 K CB 0.047 32.651 32.500 0.174 0.000 0.728 41 K HN 0.574 nan 8.250 nan 0.000 0.452 42 E N 1.644 121.959 120.200 0.192 0.000 2.333 42 E HA -0.226 4.146 4.350 0.036 0.000 0.200 42 E C 1.702 178.169 176.600 -0.221 0.000 1.010 42 E CA 1.358 57.793 56.400 0.060 0.000 0.841 42 E CB -0.776 29.044 29.700 0.200 0.000 0.757 42 E HN 0.525 nan 8.360 nan 0.000 0.508 43 I N -0.235 120.252 120.570 -0.138 0.000 2.850 43 I HA -0.124 4.068 4.170 0.036 0.000 0.266 43 I C 2.234 178.180 176.117 -0.285 0.000 1.257 43 I CA 0.759 61.884 61.300 -0.292 0.000 1.465 43 I CB -0.934 36.966 38.000 -0.168 0.000 1.091 43 I HN 0.158 nan 8.210 nan 0.000 0.467 44 F N 0.568 120.392 119.950 -0.210 0.000 2.161 44 F HA -0.120 4.431 4.527 0.039 0.000 0.300 44 F C 1.930 177.599 175.800 -0.218 0.000 1.089 44 F CA 1.235 59.097 58.000 -0.229 0.000 1.282 44 F CB -1.047 37.783 39.000 -0.283 0.000 1.010 44 F HN 0.167 nan 8.300 nan 0.000 0.485 45 L N 2.095 122.433 121.223 -1.474 0.000 2.027 45 L HA -0.070 4.291 4.340 0.036 0.000 0.206 45 L C 2.764 179.367 176.870 -0.446 0.000 1.074 45 L CA 2.193 56.388 54.840 -1.075 0.000 0.745 45 L CB -0.931 40.466 42.059 -1.104 0.000 0.898 45 L HN 0.344 nan 8.230 nan 0.000 0.433 46 R N -1.182 119.096 120.500 -0.370 0.000 2.148 46 R HA -0.050 4.312 4.340 0.036 0.000 0.227 46 R C 1.704 177.912 176.300 -0.154 0.000 1.103 46 R CA 1.112 57.093 56.100 -0.199 0.000 0.983 46 R CB -0.782 29.426 30.300 -0.153 0.000 0.874 46 R HN 0.288 nan 8.270 nan 0.000 0.451 47 E N 1.454 121.549 120.200 -0.175 0.000 2.072 47 E HA -0.092 4.280 4.350 0.036 0.000 0.191 47 E C 2.118 178.668 176.600 -0.084 0.000 0.985 47 E CA 1.113 57.445 56.400 -0.114 0.000 0.801 47 E CB -0.201 29.435 29.700 -0.107 0.000 0.750 47 E HN 0.419 nan 8.360 nan 0.000 0.452 48 L N 0.424 121.593 121.223 -0.090 0.000 2.027 48 L HA -0.110 4.252 4.340 0.036 0.000 0.206 48 L C 2.620 179.455 176.870 -0.058 0.000 1.074 48 L CA 0.840 55.649 54.840 -0.053 0.000 0.745 48 L CB -0.464 41.573 42.059 -0.037 0.000 0.898 48 L HN 0.064 nan 8.230 nan 0.000 0.433 49 I N -0.587 119.938 120.570 -0.076 0.000 2.208 49 I HA -0.343 3.849 4.170 0.036 0.000 0.245 49 I C 2.884 178.983 176.117 -0.031 0.000 1.097 49 I CA 1.557 62.827 61.300 -0.051 0.000 1.363 49 I CB -0.300 37.670 38.000 -0.050 0.000 1.051 49 I HN 0.250 nan 8.210 nan 0.000 0.413 50 S N 0.968 116.646 115.700 -0.037 0.000 2.368 50 S HA -0.176 4.316 4.470 0.036 0.000 0.225 50 S C 1.876 176.458 174.600 -0.029 0.000 1.030 50 S CA 1.606 59.793 58.200 -0.021 0.000 0.999 50 S CB -0.288 62.893 63.200 -0.031 0.000 0.844 50 S HN 0.401 nan 8.310 nan 0.000 0.459 51 N N 1.396 120.070 118.700 -0.044 0.000 2.104 51 N HA -0.021 4.741 4.740 0.036 0.000 0.190 51 N C 1.951 177.418 175.510 -0.071 0.000 1.024 51 N CA 1.456 54.472 53.050 -0.056 0.000 0.853 51 N CB -0.857 37.599 38.487 -0.053 0.000 1.008 51 N HN 0.360 nan 8.380 nan 0.000 0.424 52 S N 0.068 115.723 115.700 -0.074 0.000 2.368 52 S HA -0.107 4.385 4.470 0.036 0.000 0.224 52 S C 2.082 176.600 174.600 -0.137 0.000 1.029 52 S CA 1.163 59.297 58.200 -0.110 0.000 0.988 52 S CB -0.365 62.774 63.200 -0.103 0.000 0.838 52 S HN 0.439 nan 8.310 nan 0.000 0.462 53 S N 1.462 117.121 115.700 -0.068 0.000 2.382 53 S HA -0.177 4.315 4.470 0.036 0.000 0.228 53 S C 1.437 176.040 174.600 0.004 0.000 1.027 53 S CA 1.525 59.725 58.200 0.000 0.000 0.991 53 S CB -0.563 62.719 63.200 0.135 0.000 0.823 53 S HN 0.383 nan 8.310 nan 0.000 0.469 54 D N 1.538 121.929 120.400 -0.016 0.000 2.097 54 D HA -0.011 4.650 4.640 0.036 0.000 0.195 54 D C 2.275 178.548 176.300 -0.045 0.000 0.989 54 D CA 1.450 55.438 54.000 -0.019 0.000 0.827 54 D CB -0.765 40.014 40.800 -0.035 0.000 0.966 54 D HN 0.520 nan 8.370 nan 0.000 0.456 55 A N 0.396 123.167 122.820 -0.083 0.000 1.930 55 A HA -0.094 4.248 4.320 0.036 0.000 0.217 55 A C 2.374 179.880 177.584 -0.130 0.000 1.175 55 A CA 0.847 52.826 52.037 -0.096 0.000 0.627 55 A CB -0.717 18.216 19.000 -0.112 0.000 0.815 55 A HN 0.193 nan 8.150 nan 0.000 0.443 56 L N -0.561 120.522 121.223 -0.233 0.000 2.056 56 L HA -0.184 4.178 4.340 0.036 0.000 0.207 56 L C 2.134 178.929 176.870 -0.125 0.000 1.078 56 L CA 1.390 56.010 54.840 -0.367 0.000 0.749 56 L CB -0.608 40.845 42.059 -1.010 0.000 0.901 56 L HN 0.256 nan 8.230 nan 0.000 0.433 57 D N 0.098 120.507 120.400 0.014 0.000 2.133 57 D HA -0.233 4.429 4.640 0.036 0.000 0.195 57 D C 2.130 178.496 176.300 0.110 0.000 0.997 57 D CA 1.303 55.394 54.000 0.153 0.000 0.840 57 D CB -0.011 40.862 40.800 0.122 0.000 0.947 57 D HN 0.185 nan 8.370 nan 0.000 0.452 58 K N -0.116 120.313 120.400 0.048 0.000 2.026 58 K HA -0.123 4.219 4.320 0.036 0.000 0.208 58 K C 2.079 178.730 176.600 0.085 0.000 1.048 58 K CA 0.693 57.019 56.287 0.064 0.000 0.929 58 K CB -0.232 32.280 32.500 0.020 0.000 0.713 58 K HN -0.014 nan 8.250 nan 0.000 0.439 59 I N 1.363 121.943 120.570 0.017 0.000 2.252 59 I HA -0.203 3.989 4.170 0.036 0.000 0.245 59 I C 2.296 178.430 176.117 0.028 0.000 1.102 59 I CA 1.257 62.554 61.300 -0.005 0.000 1.385 59 I CB -0.322 37.636 38.000 -0.070 0.000 1.064 59 I HN 0.155 nan 8.210 nan 0.000 0.414 60 R N -0.755 119.782 120.500 0.061 0.000 2.097 60 R HA -0.306 4.056 4.340 0.036 0.000 0.236 60 R C 2.521 178.873 176.300 0.087 0.000 1.135 60 R CA 2.433 58.587 56.100 0.090 0.000 0.934 60 R CB -0.912 29.485 30.300 0.162 0.000 0.846 60 R HN 0.447 nan 8.270 nan 0.000 0.431 61 Y N 1.542 121.858 120.300 0.027 0.000 2.139 61 Y HA -0.280 4.292 4.550 0.037 0.000 0.282 61 Y C 1.972 177.877 175.900 0.009 0.000 1.179 61 Y CA 2.284 60.395 58.100 0.018 0.000 1.161 61 Y CB -0.120 38.350 38.460 0.016 0.000 0.970 61 Y HN 0.262 nan 8.280 nan 0.000 0.511 62 E N -0.792 119.417 120.200 0.015 0.000 2.106 62 E HA -0.167 4.205 4.350 0.036 0.000 0.192 62 E C 2.328 178.861 176.600 -0.112 0.000 0.984 62 E CA 1.263 57.632 56.400 -0.052 0.000 0.806 62 E CB -0.210 29.514 29.700 0.040 0.000 0.750 62 E HN 0.608 nan 8.360 nan 0.000 0.458 63 S N 0.885 116.538 115.700 -0.079 0.000 2.447 63 S HA -0.078 4.414 4.470 0.036 0.000 0.233 63 S C 2.064 176.604 174.600 -0.099 0.000 1.006 63 S CA 0.430 58.587 58.200 -0.071 0.000 0.957 63 S CB -0.422 62.756 63.200 -0.037 0.000 0.773 63 S HN 0.178 nan 8.310 nan 0.000 0.507 64 L N 1.790 122.918 121.223 -0.159 0.000 2.079 64 L HA -0.098 4.264 4.340 0.036 0.000 0.210 64 L C 3.001 179.777 176.870 -0.156 0.000 1.081 64 L CA 1.761 56.502 54.840 -0.165 0.000 0.752 64 L CB -1.223 40.692 42.059 -0.240 0.000 0.896 64 L HN 0.648 nan 8.230 nan 0.000 0.433 65 T N -5.634 108.806 114.554 -0.190 0.000 3.014 65 T HA 0.017 4.388 4.350 0.036 0.000 0.250 65 T C 0.466 175.117 174.700 -0.081 0.000 1.060 65 T CA -0.057 61.967 62.100 -0.128 0.000 1.040 65 T CB 0.232 69.019 68.868 -0.136 0.000 0.971 65 T HN 0.049 nan 8.240 nan 0.000 0.497 66 D N 1.581 121.935 120.400 -0.078 0.000 2.363 66 D HA 0.382 5.043 4.640 0.036 0.000 0.258 66 D C -2.309 173.966 176.300 -0.043 0.000 1.259 66 D CA -2.443 51.528 54.000 -0.048 0.000 0.921 66 D CB 1.769 42.547 40.800 -0.036 0.000 1.201 66 D HN -0.106 nan 8.370 nan 0.000 0.524 67 P HA -0.165 nan 4.420 nan 0.000 0.218 67 P C 1.337 178.623 177.300 -0.023 0.000 1.146 67 P CA 1.082 64.165 63.100 -0.028 0.000 0.813 67 P CB 0.166 31.852 31.700 -0.022 0.000 0.778 68 S N -0.982 114.706 115.700 -0.021 0.000 2.507 68 S HA -0.073 4.418 4.470 0.036 0.000 0.235 68 S C 1.652 176.239 174.600 -0.022 0.000 0.988 68 S CA 0.634 58.824 58.200 -0.017 0.000 0.944 68 S CB -0.831 62.362 63.200 -0.012 0.000 0.762 68 S HN 0.139 nan 8.310 nan 0.000 0.526 69 K N 0.870 121.253 120.400 -0.029 0.000 2.362 69 K HA 0.153 4.495 4.320 0.036 0.000 0.200 69 K C 1.302 177.875 176.600 -0.046 0.000 1.046 69 K CA 0.614 56.876 56.287 -0.042 0.000 0.952 69 K CB -0.280 32.191 32.500 -0.047 0.000 0.753 69 K HN 0.491 nan 8.250 nan 0.000 0.466 70 L N 0.740 121.944 121.223 -0.031 0.000 2.592 70 L HA -0.002 4.360 4.340 0.036 0.000 0.227 70 L C 0.897 177.758 176.870 -0.016 0.000 1.127 70 L CA -0.058 54.768 54.840 -0.023 0.000 0.884 70 L CB -0.068 41.984 42.059 -0.013 0.000 1.065 70 L HN -0.025 nan 8.230 nan 0.000 0.457 71 D N 0.330 120.720 120.400 -0.016 0.000 2.182 71 D HA -0.158 4.504 4.640 0.036 0.000 0.201 71 D C 2.068 178.362 176.300 -0.010 0.000 0.986 71 D CA 1.586 55.580 54.000 -0.010 0.000 0.847 71 D CB 0.040 40.835 40.800 -0.009 0.000 0.942 71 D HN 0.318 nan 8.370 nan 0.000 0.467 72 S N -0.656 115.033 115.700 -0.018 0.000 2.650 72 S HA 0.382 4.874 4.470 0.036 0.000 0.219 72 S C 0.969 175.560 174.600 -0.015 0.000 0.960 72 S CA 0.124 58.312 58.200 -0.019 0.000 0.925 72 S CB 0.199 63.378 63.200 -0.034 0.000 0.775 72 S HN 0.322 nan 8.310 nan 0.000 0.525 73 G N 0.852 109.648 108.800 -0.007 0.000 2.760 73 G HA2 0.061 4.043 3.960 0.036 0.000 0.540 73 G HA3 0.061 4.043 3.960 0.036 0.000 0.540 73 G C -0.129 174.777 174.900 0.010 0.000 1.476 73 G CA -0.774 44.331 45.100 0.008 0.000 0.949 73 G HN 0.037 nan 8.290 nan 0.000 0.633 74 K N 0.227 120.644 120.400 0.029 0.000 2.284 74 K HA 0.072 4.414 4.320 0.036 0.000 0.198 74 K C 0.604 177.241 176.600 0.061 0.000 1.048 74 K CA 0.474 56.781 56.287 0.034 0.000 0.987 74 K CB 0.414 32.933 32.500 0.031 0.000 0.800 74 K HN 0.605 nan 8.250 nan 0.000 0.486 75 E N 1.619 121.876 120.200 0.095 0.000 2.366 75 E HA 0.089 4.461 4.350 0.036 0.000 0.266 75 E C -0.566 176.136 176.600 0.171 0.000 1.015 75 E CA 0.310 56.815 56.400 0.175 0.000 0.906 75 E CB 0.478 30.331 29.700 0.256 0.000 0.979 75 E HN 0.058 nan 8.360 nan 0.000 0.443 76 L N 5.973 127.304 121.223 0.180 0.000 2.318 76 L HA 0.450 4.812 4.340 0.036 0.000 0.277 76 L C -0.167 176.806 176.870 0.171 0.000 1.008 76 L CA -0.598 54.285 54.840 0.072 0.000 0.846 76 L CB 0.175 42.309 42.059 0.125 0.000 1.220 76 L HN 0.716 nan 8.230 nan 0.000 0.423 77 H N 3.324 122.376 119.070 -0.029 0.000 2.932 77 H HA 0.592 5.170 4.556 0.035 0.000 0.307 77 H C -1.771 173.543 175.328 -0.024 0.000 1.391 77 H CA -0.941 55.127 56.048 0.033 0.000 1.130 77 H CB 2.087 31.893 29.762 0.073 0.000 1.836 77 H HN 0.363 nan 8.280 nan 0.000 0.522 78 I N 1.500 122.150 120.570 0.134 0.000 2.534 78 I HA 0.265 4.456 4.170 0.036 0.000 0.288 78 I C -0.915 175.303 176.117 0.169 0.000 1.077 78 I CA -0.503 60.823 61.300 0.044 0.000 1.051 78 I CB 2.150 40.166 38.000 0.027 0.000 1.234 78 I HN 0.479 nan 8.210 nan 0.000 0.425 79 N N 6.453 125.204 118.700 0.085 0.000 2.361 79 N HA 0.653 5.415 4.740 0.036 0.000 0.302 79 N C -1.342 174.098 175.510 -0.115 0.000 1.074 79 N CA -0.772 52.289 53.050 0.019 0.000 0.850 79 N CB 2.285 40.695 38.487 -0.129 0.000 1.228 79 N HN 0.337 nan 8.380 nan 0.000 0.491 80 L N 3.356 124.528 121.223 -0.084 0.000 2.298 80 L HA 0.540 4.902 4.340 0.036 0.000 0.284 80 L C -0.779 176.010 176.870 -0.136 0.000 1.013 80 L CA -0.506 54.288 54.840 -0.078 0.000 0.824 80 L CB 0.934 42.999 42.059 0.010 0.000 1.221 80 L HN 0.442 nan 8.230 nan 0.000 0.418 81 I N 5.330 125.784 120.570 -0.192 0.000 2.420 81 I HA 0.352 4.544 4.170 0.036 0.000 0.282 81 I C -2.384 173.700 176.117 -0.056 0.000 1.019 81 I CA -1.820 59.363 61.300 -0.195 0.000 1.130 81 I CB 1.896 39.669 38.000 -0.378 0.000 1.262 81 I HN 0.304 nan 8.210 nan 0.000 0.454 82 P HA 0.260 nan 4.420 nan 0.000 0.288 82 P C -1.040 176.284 177.300 0.039 0.000 1.267 82 P CA -0.574 62.547 63.100 0.037 0.000 0.815 82 P CB 1.311 33.049 31.700 0.065 0.000 0.989 83 N N 2.329 121.045 118.700 0.027 0.000 2.621 83 N HA 0.106 4.868 4.740 0.036 0.000 0.271 83 N C 0.451 175.978 175.510 0.029 0.000 1.181 83 N CA -0.285 52.783 53.050 0.030 0.000 0.805 83 N CB 1.047 39.546 38.487 0.020 0.000 1.351 83 N HN 0.136 nan 8.380 nan 0.000 0.539 84 K N 1.494 121.914 120.400 0.033 0.000 2.097 84 K HA -0.148 4.194 4.320 0.036 0.000 0.206 84 K C 1.424 178.042 176.600 0.031 0.000 1.049 84 K CA 1.603 57.908 56.287 0.031 0.000 0.933 84 K CB 0.304 32.821 32.500 0.029 0.000 0.717 84 K HN 0.575 nan 8.250 nan 0.000 0.442 85 Q N 0.844 120.663 119.800 0.032 0.000 2.077 85 Q HA -0.194 4.168 4.340 0.036 0.000 0.206 85 Q C 1.309 177.332 176.000 0.038 0.000 0.989 85 Q CA 1.753 57.576 55.803 0.033 0.000 0.853 85 Q CB -0.138 28.619 28.738 0.033 0.000 0.907 85 Q HN 0.239 nan 8.270 nan 0.000 0.418 86 D N -0.359 120.064 120.400 0.040 0.000 2.347 86 D HA 0.012 4.674 4.640 0.036 0.000 0.213 86 D C 0.003 176.338 176.300 0.057 0.000 0.985 86 D CA 0.172 54.204 54.000 0.052 0.000 0.879 86 D CB 0.064 40.892 40.800 0.047 0.000 0.919 86 D HN 0.139 nan 8.370 nan 0.000 0.526 87 R N 0.646 121.170 120.500 0.039 0.000 3.336 87 R HA -0.159 4.202 4.340 0.036 0.000 0.260 87 R C -0.880 175.425 176.300 0.008 0.000 1.032 87 R CA 0.910 57.030 56.100 0.034 0.000 0.693 87 R CB -2.139 28.190 30.300 0.048 0.000 1.134 87 R HN 0.340 nan 8.270 nan 0.000 0.433 88 T N -2.033 112.506 114.554 -0.025 0.000 2.887 88 T HA 0.646 5.017 4.350 0.036 0.000 0.288 88 T C -0.441 174.222 174.700 -0.062 0.000 1.021 88 T CA -1.122 60.918 62.100 -0.101 0.000 1.000 88 T CB 2.344 71.104 68.868 -0.180 0.000 1.034 88 T HN 0.151 nan 8.240 nan 0.000 0.467 89 L N 1.930 123.106 121.223 -0.078 0.000 2.349 89 L HA 0.665 5.026 4.340 0.036 0.000 0.278 89 L C -0.560 176.270 176.870 -0.067 0.000 0.996 89 L CA -0.043 54.779 54.840 -0.030 0.000 0.825 89 L CB 1.843 43.929 42.059 0.046 0.000 1.243 89 L HN 0.937 nan 8.230 nan 0.000 0.412 90 T N 6.156 120.665 114.554 -0.076 0.000 2.794 90 T HA 0.615 4.987 4.350 0.036 0.000 0.280 90 T C -0.440 174.207 174.700 -0.088 0.000 0.987 90 T CA -0.079 61.965 62.100 -0.093 0.000 0.993 90 T CB 0.903 69.701 68.868 -0.116 0.000 0.939 90 T HN 0.317 nan 8.240 nan 0.000 0.449 91 I N 3.646 124.177 120.570 -0.066 0.000 2.330 91 I HA 0.370 4.562 4.170 0.036 0.000 0.289 91 I C -0.293 175.776 176.117 -0.081 0.000 1.001 91 I CA -0.480 60.780 61.300 -0.066 0.000 1.193 91 I CB 1.408 39.385 38.000 -0.038 0.000 1.345 91 I HN 0.310 nan 8.210 nan 0.000 0.461 92 V N 5.999 125.849 119.914 -0.106 0.000 2.459 92 V HA 0.556 4.698 4.120 0.036 0.000 0.295 92 V C -0.559 175.451 176.094 -0.139 0.000 1.029 92 V CA -0.583 61.647 62.300 -0.116 0.000 0.874 92 V CB 1.771 33.514 31.823 -0.133 0.000 0.985 92 V HN 0.872 nan 8.190 nan 0.000 0.438 93 D N 1.455 121.758 120.400 -0.162 0.000 2.477 93 D HA 0.530 5.192 4.640 0.036 0.000 0.234 93 D C 0.120 176.260 176.300 -0.267 0.000 1.048 93 D CA -0.482 53.377 54.000 -0.235 0.000 0.959 93 D CB 1.931 42.606 40.800 -0.208 0.000 1.408 93 D HN 0.492 nan 8.370 nan 0.000 0.496 94 T N -1.912 112.432 114.554 -0.350 0.000 3.268 94 T HA 0.542 4.914 4.350 0.036 0.000 0.258 94 T C 0.826 175.395 174.700 -0.219 0.000 0.966 94 T CA -0.583 61.359 62.100 -0.264 0.000 0.952 94 T CB -0.279 68.416 68.868 -0.288 0.000 1.132 94 T HN 0.533 nan 8.240 nan 0.000 0.536 95 G N 0.844 109.515 108.800 -0.215 0.000 2.489 95 G HA2 0.461 4.442 3.960 0.036 0.000 0.271 95 G HA3 0.461 4.442 3.960 0.036 0.000 0.271 95 G C 0.835 175.648 174.900 -0.144 0.000 1.427 95 G CA -0.711 44.275 45.100 -0.190 0.000 1.057 95 G HN 0.414 nan 8.290 nan 0.000 0.532 96 I N -0.313 120.186 120.570 -0.119 0.000 2.394 96 I HA 0.183 4.374 4.170 0.036 0.000 0.251 96 I C 1.327 177.370 176.117 -0.123 0.000 1.136 96 I CA 1.764 62.987 61.300 -0.128 0.000 1.425 96 I CB -0.396 37.567 38.000 -0.061 0.000 1.079 96 I HN 0.987 nan 8.210 nan 0.000 0.425 97 G N 0.618 109.394 108.800 -0.039 0.000 2.746 97 G HA2 -0.219 3.762 3.960 0.036 0.000 0.685 97 G HA3 -0.219 3.762 3.960 0.036 0.000 0.685 97 G C -0.549 174.436 174.900 0.142 0.000 1.350 97 G CA -0.374 44.743 45.100 0.029 0.000 0.837 97 G HN 0.183 nan 8.290 nan 0.000 0.564 98 M N 1.418 121.072 119.600 0.089 0.000 2.364 98 M HA 0.483 4.985 4.480 0.036 0.000 0.334 98 M C 1.049 177.372 176.300 0.038 0.000 1.107 98 M CA -0.474 54.838 55.300 0.020 0.000 0.988 98 M CB 2.170 34.713 32.600 -0.095 0.000 1.673 98 M HN 0.999 nan 8.290 nan 0.000 0.441 99 T N -1.424 113.070 114.554 -0.100 0.000 2.788 99 T HA 0.261 4.633 4.350 0.036 0.000 0.280 99 T C 1.004 175.592 174.700 -0.186 0.000 0.984 99 T CA -0.673 61.368 62.100 -0.098 0.000 0.972 99 T CB 1.285 70.016 68.868 -0.228 0.000 1.039 99 T HN 0.742 nan 8.240 nan 0.000 0.530 100 K N 0.219 120.428 120.400 -0.318 0.000 2.063 100 K HA -0.146 4.196 4.320 0.036 0.000 0.208 100 K C 2.495 178.919 176.600 -0.293 0.000 1.048 100 K CA 1.367 57.312 56.287 -0.569 0.000 0.928 100 K CB -0.844 31.282 32.500 -0.623 0.000 0.713 100 K HN 0.743 nan 8.250 nan 0.000 0.442 101 A N 1.697 124.404 122.820 -0.189 0.000 1.940 101 A HA -0.221 4.120 4.320 0.036 0.000 0.219 101 A C 1.664 179.164 177.584 -0.141 0.000 1.176 101 A CA 2.011 53.966 52.037 -0.136 0.000 0.631 101 A CB -0.492 18.446 19.000 -0.103 0.000 0.814 101 A HN 0.337 nan 8.150 nan 0.000 0.446 102 D N 0.215 120.518 120.400 -0.162 0.000 2.087 102 D HA -0.155 4.506 4.640 0.036 0.000 0.192 102 D C 2.007 178.195 176.300 -0.186 0.000 0.993 102 D CA 1.442 55.344 54.000 -0.163 0.000 0.828 102 D CB -0.477 40.220 40.800 -0.171 0.000 0.968 102 D HN 0.461 nan 8.370 nan 0.000 0.448 103 L N 0.254 121.354 121.223 -0.205 0.000 2.042 103 L HA -0.146 4.216 4.340 0.036 0.000 0.210 103 L C 2.477 179.269 176.870 -0.130 0.000 1.076 103 L CA 0.928 55.659 54.840 -0.182 0.000 0.749 103 L CB -0.232 41.775 42.059 -0.087 0.000 0.893 103 L HN 0.025 nan 8.230 nan 0.000 0.432 104 I N -1.591 118.877 120.570 -0.171 0.000 3.462 104 I HA -0.053 4.139 4.170 0.036 0.000 0.290 104 I C 1.773 177.840 176.117 -0.083 0.000 1.236 104 I CA 0.326 61.490 61.300 -0.226 0.000 1.418 104 I CB 0.120 37.894 38.000 -0.377 0.000 1.102 104 I HN 0.283 nan 8.210 nan 0.000 0.441 105 N N -0.437 118.222 118.700 -0.067 0.000 2.802 105 N HA 0.071 4.833 4.740 0.036 0.000 0.254 105 N C 1.275 176.771 175.510 -0.022 0.000 1.012 105 N CA 0.273 53.309 53.050 -0.023 0.000 0.986 105 N CB -0.025 38.446 38.487 -0.028 0.000 1.711 105 N HN 0.043 nan 8.380 nan 0.000 0.581 106 N N 2.018 120.686 118.700 -0.054 0.000 2.142 106 N HA 0.014 4.775 4.740 0.036 0.000 0.186 106 N C 1.985 177.465 175.510 -0.050 0.000 1.023 106 N CA 0.590 53.609 53.050 -0.051 0.000 0.852 106 N CB -0.340 38.105 38.487 -0.071 0.000 0.998 106 N HN 0.214 nan 8.380 nan 0.000 0.424 107 L N 0.599 121.770 121.223 -0.086 0.000 2.012 107 L HA -0.133 4.229 4.340 0.036 0.000 0.210 107 L C 2.511 179.384 176.870 0.005 0.000 1.073 107 L CA 1.585 56.370 54.840 -0.091 0.000 0.748 107 L CB -1.062 40.877 42.059 -0.200 0.000 0.891 107 L HN 0.226 nan 8.230 nan 0.000 0.431 108 G N -0.814 108.009 108.800 0.038 0.000 2.446 108 G HA2 -0.273 3.709 3.960 0.036 0.000 0.217 108 G HA3 -0.273 3.709 3.960 0.036 0.000 0.217 108 G C 1.542 176.488 174.900 0.077 0.000 1.168 108 G CA 1.414 46.577 45.100 0.105 0.000 0.771 108 G HN 0.321 nan 8.290 nan 0.000 0.551 109 T N 1.333 115.914 114.554 0.045 0.000 2.652 109 T HA -0.100 4.271 4.350 0.036 0.000 0.267 109 T C 2.395 177.116 174.700 0.035 0.000 1.039 109 T CA 1.233 63.354 62.100 0.035 0.000 1.153 109 T CB -0.212 68.667 68.868 0.018 0.000 0.863 109 T HN 0.236 nan 8.240 nan 0.000 0.428 110 I N 1.326 121.911 120.570 0.024 0.000 2.163 110 I HA -0.202 3.989 4.170 0.036 0.000 0.243 110 I C 2.833 178.986 176.117 0.059 0.000 1.085 110 I CA 1.335 62.652 61.300 0.028 0.000 1.347 110 I CB -0.392 37.609 38.000 0.002 0.000 1.044 110 I HN 0.204 nan 8.210 nan 0.000 0.408 111 A N -0.172 122.698 122.820 0.083 0.000 2.067 111 A HA -0.175 4.166 4.320 0.036 0.000 0.219 111 A C 2.334 179.962 177.584 0.074 0.000 1.158 111 A CA 1.166 53.278 52.037 0.125 0.000 0.661 111 A CB -0.385 18.748 19.000 0.221 0.000 0.801 111 A HN 0.259 nan 8.150 nan 0.000 0.452 112 K N 0.529 120.965 120.400 0.061 0.000 1.973 112 K HA -0.147 4.194 4.320 0.036 0.000 0.212 112 K C 2.368 178.994 176.600 0.043 0.000 1.047 112 K CA 1.868 58.181 56.287 0.043 0.000 0.937 112 K CB -0.285 32.242 32.500 0.045 0.000 0.721 112 K HN 0.614 nan 8.250 nan 0.000 0.440 113 S N -0.116 115.614 115.700 0.051 0.000 2.383 113 S HA -0.122 4.369 4.470 0.036 0.000 0.229 113 S C 2.175 176.827 174.600 0.087 0.000 1.030 113 S CA 1.265 59.500 58.200 0.059 0.000 1.002 113 S CB -0.815 62.419 63.200 0.056 0.000 0.829 113 S HN 0.484 nan 8.310 nan 0.000 0.467 114 G N 1.311 110.173 108.800 0.104 0.000 2.403 114 G HA2 -0.095 3.887 3.960 0.036 0.000 0.216 114 G HA3 -0.095 3.887 3.960 0.036 0.000 0.216 114 G C 1.444 176.434 174.900 0.149 0.000 1.154 114 G CA 1.238 46.435 45.100 0.162 0.000 0.784 114 G HN 0.511 nan 8.290 nan 0.000 0.538 115 T N 0.379 114.987 114.554 0.090 0.000 2.708 115 T HA -0.085 4.287 4.350 0.036 0.000 0.266 115 T C 2.222 176.934 174.700 0.020 0.000 1.037 115 T CA 1.505 63.642 62.100 0.063 0.000 1.146 115 T CB -0.155 68.707 68.868 -0.011 0.000 0.865 115 T HN 0.335 nan 8.240 nan 0.000 0.435 116 K N 0.970 121.376 120.400 0.010 0.000 2.020 116 K HA -0.132 4.209 4.320 0.036 0.000 0.212 116 K C 2.520 179.101 176.600 -0.031 0.000 1.050 116 K CA 1.508 57.786 56.287 -0.015 0.000 0.929 116 K CB -0.393 32.110 32.500 0.005 0.000 0.714 116 K HN 0.278 nan 8.250 nan 0.000 0.443 117 A N 0.724 123.560 122.820 0.026 0.000 1.908 117 A HA -0.184 4.158 4.320 0.036 0.000 0.218 117 A C 1.999 179.435 177.584 -0.247 0.000 1.181 117 A CA 1.482 53.544 52.037 0.042 0.000 0.627 117 A CB -0.801 18.367 19.000 0.281 0.000 0.818 117 A HN 0.550 nan 8.150 nan 0.000 0.445 118 F N -0.191 119.380 119.950 -0.631 0.000 2.146 118 F HA -0.079 4.466 4.527 0.031 0.000 0.298 118 F C 2.163 177.620 175.800 -0.571 0.000 1.096 118 F CA 1.894 59.210 58.000 -1.140 0.000 1.275 118 F CB -0.433 38.107 39.000 -0.766 0.000 1.008 118 F HN 0.181 nan 8.300 nan 0.000 0.480 119 M N 0.081 119.395 119.600 -0.476 0.000 2.175 119 M HA -0.167 4.335 4.480 0.036 0.000 0.264 119 M C 2.104 178.198 176.300 -0.344 0.000 1.063 119 M CA 1.596 56.617 55.300 -0.466 0.000 1.119 119 M CB -0.319 32.120 32.600 -0.269 0.000 1.377 119 M HN 0.141 nan 8.290 nan 0.000 0.415 120 E N -0.082 119.975 120.200 -0.238 0.000 2.038 120 E HA -0.226 4.146 4.350 0.036 0.000 0.195 120 E C 1.993 178.494 176.600 -0.165 0.000 1.000 120 E CA 1.469 57.776 56.400 -0.155 0.000 0.803 120 E CB -0.227 29.427 29.700 -0.078 0.000 0.750 120 E HN 0.551 nan 8.360 nan 0.000 0.448 121 A N 1.009 123.706 122.820 -0.206 0.000 1.940 121 A HA -0.188 4.154 4.320 0.036 0.000 0.219 121 A C 2.155 179.640 177.584 -0.164 0.000 1.176 121 A CA 1.144 53.111 52.037 -0.117 0.000 0.631 121 A CB -0.717 18.266 19.000 -0.028 0.000 0.814 121 A HN 0.186 nan 8.150 nan 0.000 0.446 122 L N -1.119 119.897 121.223 -0.346 0.000 2.261 122 L HA -0.168 4.193 4.340 0.036 0.000 0.216 122 L C 0.805 177.573 176.870 -0.170 0.000 1.114 122 L CA 0.743 55.396 54.840 -0.312 0.000 0.777 122 L CB -0.312 41.452 42.059 -0.492 0.000 0.910 122 L HN 0.467 nan 8.230 nan 0.000 0.440 123 Q N -0.589 119.124 119.800 -0.145 0.000 2.465 123 Q HA 0.518 4.880 4.340 0.036 0.000 0.237 123 Q C 0.308 176.278 176.000 -0.051 0.000 1.051 123 Q CA 0.461 56.212 55.803 -0.087 0.000 0.874 123 Q CB 1.304 29.991 28.738 -0.086 0.000 1.207 123 Q HN 0.255 nan 8.270 nan 0.000 0.508 124 A N 1.883 124.685 122.820 -0.031 0.000 4.012 124 A HA 0.149 4.490 4.320 0.036 0.000 0.174 124 A C 0.890 178.476 177.584 0.002 0.000 2.045 124 A CA -0.063 51.971 52.037 -0.006 0.000 1.600 124 A CB -1.474 17.528 19.000 0.004 0.000 0.401 124 A HN 1.109 nan 8.150 nan 0.000 0.572 125 G N -0.401 108.392 108.800 -0.012 0.000 2.356 125 G HA2 0.160 4.141 3.960 0.036 0.000 0.296 125 G HA3 0.160 4.141 3.960 0.036 0.000 0.296 125 G C 0.829 175.741 174.900 0.019 0.000 1.022 125 G CA 1.287 46.388 45.100 0.001 0.000 0.961 125 G HN 2.369 nan 8.290 nan 0.000 0.510 126 A N -0.281 122.544 122.820 0.009 0.000 2.296 126 A HA 0.677 5.019 4.320 0.036 0.000 0.264 126 A C 0.583 178.183 177.584 0.027 0.000 1.097 126 A CA 0.393 52.462 52.037 0.053 0.000 0.811 126 A CB 0.578 19.635 19.000 0.095 0.000 1.072 126 A HN 0.939 nan 8.150 nan 0.000 0.495 127 D N -1.171 119.282 120.400 0.088 0.000 2.566 127 D HA 0.317 4.979 4.640 0.036 0.000 0.254 127 D C 0.754 177.108 176.300 0.090 0.000 1.090 127 D CA -0.631 53.399 54.000 0.050 0.000 1.034 127 D CB 0.585 41.447 40.800 0.103 0.000 1.434 127 D HN 0.269 nan 8.370 nan 0.000 0.509 128 I N 0.488 120.986 120.570 -0.120 0.000 2.236 128 I HA -0.334 3.857 4.170 0.036 0.000 0.249 128 I C 2.369 178.456 176.117 -0.050 0.000 1.102 128 I CA 2.078 63.300 61.300 -0.130 0.000 1.365 128 I CB -0.356 37.204 38.000 -0.733 0.000 1.051 128 I HN 0.482 nan 8.210 nan 0.000 0.420 129 S N 0.407 116.101 115.700 -0.010 0.000 2.469 129 S HA -0.136 4.355 4.470 0.036 0.000 0.238 129 S C 1.720 176.354 174.600 0.058 0.000 0.998 129 S CA 0.938 59.173 58.200 0.057 0.000 0.957 129 S CB -0.459 62.823 63.200 0.138 0.000 0.764 129 S HN 0.457 nan 8.310 nan 0.000 0.514 130 M N 0.606 120.291 119.600 0.142 0.000 2.561 130 M HA 0.381 4.883 4.480 0.036 0.000 0.238 130 M C 1.666 178.084 176.300 0.197 0.000 1.131 130 M CA 0.056 55.474 55.300 0.198 0.000 1.046 130 M CB -0.340 32.465 32.600 0.340 0.000 1.532 130 M HN 0.314 nan 8.290 nan 0.000 0.497 131 I N 0.673 121.181 120.570 -0.102 0.000 2.236 131 I HA -0.283 3.909 4.170 0.036 0.000 0.249 131 I C 2.179 178.202 176.117 -0.156 0.000 1.102 131 I CA 1.778 62.741 61.300 -0.562 0.000 1.365 131 I CB -0.163 37.428 38.000 -0.682 0.000 1.051 131 I HN 0.401 nan 8.210 nan 0.000 0.420 132 G N -0.441 108.300 108.800 -0.098 0.000 2.450 132 G HA2 -0.273 3.709 3.960 0.036 0.000 0.220 132 G HA3 -0.273 3.709 3.960 0.036 0.000 0.220 132 G C 1.426 176.262 174.900 -0.107 0.000 1.130 132 G CA 0.565 45.616 45.100 -0.082 0.000 0.760 132 G HN 0.551 nan 8.290 nan 0.000 0.557 133 Q N -0.808 118.878 119.800 -0.191 0.000 2.500 133 Q HA 0.038 4.399 4.340 0.036 0.000 0.213 133 Q C 0.868 176.507 176.000 -0.603 0.000 0.974 133 Q CA 0.527 56.065 55.803 -0.443 0.000 0.918 133 Q CB -0.049 28.299 28.738 -0.649 0.000 0.980 133 Q HN 0.669 nan 8.270 nan 0.000 0.505 134 F N -1.340 118.572 119.950 -0.063 0.000 2.683 134 F HA 0.343 4.890 4.527 0.033 0.000 0.306 134 F C 1.257 177.037 175.800 -0.032 0.000 1.102 134 F CA 0.017 58.001 58.000 -0.027 0.000 1.244 134 F CB 0.909 39.916 39.000 0.011 0.000 1.029 134 F HN 0.005 nan 8.300 nan 0.000 0.545 135 G N 1.182 110.017 108.800 0.058 0.000 2.179 135 G HA2 -0.284 3.697 3.960 0.036 0.000 0.257 135 G HA3 -0.284 3.697 3.960 0.036 0.000 0.257 135 G C 0.545 175.478 174.900 0.055 0.000 1.010 135 G CA 0.657 45.775 45.100 0.029 0.000 0.736 135 G HN 0.684 nan 8.290 nan 0.000 0.513 136 V N -3.179 116.778 119.914 0.072 0.000 3.166 136 V HA 0.672 4.813 4.120 0.036 0.000 0.332 136 V C 1.959 178.106 176.094 0.089 0.000 1.434 136 V CA 0.999 63.393 62.300 0.156 0.000 1.121 136 V CB 0.041 32.012 31.823 0.245 0.000 1.062 136 V HN 0.800 nan 8.190 nan 0.000 0.489 137 G N 0.874 109.663 108.800 -0.017 0.000 2.475 137 G HA2 -0.320 3.661 3.960 0.036 0.000 0.220 137 G HA3 -0.320 3.661 3.960 0.036 0.000 0.220 137 G C 1.157 176.027 174.900 -0.050 0.000 1.125 137 G CA 1.351 46.415 45.100 -0.060 0.000 0.755 137 G HN 0.616 nan 8.290 nan 0.000 0.565 138 F N 1.189 121.005 119.950 -0.222 0.000 2.087 138 F HA -0.248 4.300 4.527 0.036 0.000 0.299 138 F C 2.331 177.977 175.800 -0.256 0.000 1.100 138 F CA 1.628 59.430 58.000 -0.330 0.000 1.226 138 F CB -0.337 38.316 39.000 -0.579 0.000 0.983 138 F HN 0.260 nan 8.300 nan 0.000 0.479 139 Y N 0.469 120.779 120.300 0.017 0.000 2.483 139 Y HA -0.145 4.425 4.550 0.034 0.000 0.291 139 Y C 2.813 178.699 175.900 -0.023 0.000 1.143 139 Y CA 0.921 59.039 58.100 0.031 0.000 1.289 139 Y CB -1.403 37.112 38.460 0.093 0.000 0.983 139 Y HN 0.244 nan 8.280 nan 0.000 0.556 140 S N -0.041 115.656 115.700 -0.005 0.000 2.500 140 S HA -0.195 4.297 4.470 0.036 0.000 0.239 140 S C 2.220 176.767 174.600 -0.088 0.000 0.989 140 S CA 0.574 58.764 58.200 -0.017 0.000 0.951 140 S CB -0.602 62.582 63.200 -0.027 0.000 0.759 140 S HN 0.411 nan 8.310 nan 0.000 0.523 141 A N 0.880 123.525 122.820 -0.291 0.000 1.986 141 A HA -0.092 4.249 4.320 0.036 0.000 0.220 141 A C 1.761 179.031 177.584 -0.523 0.000 1.171 141 A CA 1.504 53.229 52.037 -0.520 0.000 0.640 141 A CB -1.143 17.319 19.000 -0.896 0.000 0.811 141 A HN 0.704 nan 8.150 nan 0.000 0.451 142 Y N -0.232 119.962 120.300 -0.176 0.000 2.578 142 Y HA 0.137 4.707 4.550 0.035 0.000 0.297 142 Y C 1.806 177.660 175.900 -0.076 0.000 1.176 142 Y CA 0.272 58.318 58.100 -0.090 0.000 1.315 142 Y CB -0.343 38.109 38.460 -0.012 0.000 1.031 142 Y HN 0.210 nan 8.280 nan 0.000 0.524 143 L N -0.738 120.477 121.223 -0.013 0.000 2.141 143 L HA -0.144 4.218 4.340 0.036 0.000 0.209 143 L C 1.910 178.729 176.870 -0.085 0.000 1.094 143 L CA 1.341 56.175 54.840 -0.011 0.000 0.763 143 L CB -0.317 41.753 42.059 0.019 0.000 0.908 143 L HN 0.300 nan 8.230 nan 0.000 0.437 144 V N -5.334 114.422 119.914 -0.263 0.000 3.548 144 V HA 0.503 4.644 4.120 0.036 0.000 0.279 144 V C 0.589 176.527 176.094 -0.259 0.000 1.446 144 V CA -0.020 62.095 62.300 -0.309 0.000 1.023 144 V CB 0.189 31.599 31.823 -0.689 0.000 0.820 144 V HN 0.086 nan 8.190 nan 0.000 0.438 145 A N 1.458 124.110 122.820 -0.281 0.000 2.318 145 A HA 0.671 5.013 4.320 0.036 0.000 0.324 145 A C 0.904 178.446 177.584 -0.070 0.000 1.170 145 A CA 0.135 52.039 52.037 -0.221 0.000 0.810 145 A CB 1.154 19.930 19.000 -0.374 0.000 1.198 145 A HN 0.539 nan 8.150 nan 0.000 0.484 146 E N 1.866 122.081 120.200 0.026 0.000 2.216 146 E HA -0.002 4.370 4.350 0.036 0.000 0.192 146 E C 0.482 177.181 176.600 0.165 0.000 0.988 146 E CA 0.876 57.338 56.400 0.105 0.000 0.834 146 E CB 0.167 29.915 29.700 0.080 0.000 0.772 146 E HN 0.487 nan 8.360 nan 0.000 0.479 147 K N 0.428 120.911 120.400 0.137 0.000 2.523 147 K HA 0.406 4.748 4.320 0.036 0.000 0.257 147 K C -1.960 174.785 176.600 0.242 0.000 0.932 147 K CA -0.727 55.675 56.287 0.193 0.000 0.812 147 K CB 2.691 35.208 32.500 0.028 0.000 1.326 147 K HN -0.039 nan 8.250 nan 0.000 0.433 148 V N 2.438 122.530 119.914 0.297 0.000 2.588 148 V HA 0.445 4.587 4.120 0.036 0.000 0.304 148 V C -0.780 175.616 176.094 0.504 0.000 1.042 148 V CA -0.682 61.805 62.300 0.311 0.000 0.877 148 V CB 1.945 33.861 31.823 0.154 0.000 0.996 148 V HN 0.869 nan 8.190 nan 0.000 0.425 149 T N 4.082 118.898 114.554 0.436 0.000 2.797 149 T HA 0.625 4.996 4.350 0.036 0.000 0.279 149 T C -0.489 174.424 174.700 0.355 0.000 0.991 149 T CA -0.434 61.923 62.100 0.428 0.000 0.979 149 T CB 1.679 70.785 68.868 0.396 0.000 0.943 149 T HN 0.347 nan 8.240 nan 0.000 0.444 150 V N 5.178 125.340 119.914 0.413 0.000 2.409 150 V HA 0.485 4.627 4.120 0.036 0.000 0.291 150 V C -0.428 175.778 176.094 0.187 0.000 1.020 150 V CA -0.870 61.564 62.300 0.223 0.000 0.848 150 V CB 1.353 33.200 31.823 0.041 0.000 0.990 150 V HN 0.750 nan 8.190 nan 0.000 0.430 151 I N 3.757 124.395 120.570 0.113 0.000 2.404 151 I HA 0.624 4.816 4.170 0.036 0.000 0.293 151 I C -0.003 176.151 176.117 0.060 0.000 0.992 151 I CA -0.068 61.295 61.300 0.104 0.000 1.149 151 I CB 1.763 39.810 38.000 0.078 0.000 1.315 151 I HN 0.619 nan 8.210 nan 0.000 0.446 152 T N 5.006 119.610 114.554 0.084 0.000 2.982 152 T HA 0.510 4.881 4.350 0.036 0.000 0.321 152 T C -1.285 173.469 174.700 0.090 0.000 1.229 152 T CA -0.607 61.530 62.100 0.062 0.000 1.044 152 T CB 1.840 70.732 68.868 0.039 0.000 1.184 152 T HN 0.603 nan 8.240 nan 0.000 0.477 153 K N 2.842 123.278 120.400 0.061 0.000 2.637 153 K HA 0.397 4.738 4.320 0.036 0.000 0.248 153 K C -1.399 175.250 176.600 0.082 0.000 0.971 153 K CA -0.704 55.621 56.287 0.064 0.000 0.858 153 K CB 0.613 33.120 32.500 0.012 0.000 1.170 153 K HN 0.707 nan 8.250 nan 0.000 0.443 154 H N 3.701 122.792 119.070 0.035 0.000 2.467 154 H HA 0.285 4.863 4.556 0.036 0.000 0.331 154 H C 0.300 175.640 175.328 0.019 0.000 1.120 154 H CA -0.066 55.994 56.048 0.021 0.000 1.270 154 H CB 1.395 31.177 29.762 0.032 0.000 1.466 154 H HN 0.663 nan 8.280 nan 0.000 0.504 155 N N 2.420 121.024 118.700 -0.160 0.000 2.096 155 N HA -0.177 4.585 4.740 0.036 0.000 0.195 155 N C 0.409 176.005 175.510 0.144 0.000 1.017 155 N CA 1.402 54.436 53.050 -0.027 0.000 0.870 155 N CB 0.053 38.477 38.487 -0.105 0.000 1.024 155 N HN 0.631 nan 8.380 nan 0.000 0.434 156 D N -0.057 120.573 120.400 0.384 0.000 2.325 156 D HA 0.084 4.746 4.640 0.036 0.000 0.225 156 D C -0.100 176.292 176.300 0.154 0.000 1.096 156 D CA 0.368 54.499 54.000 0.220 0.000 0.844 156 D CB 0.293 41.204 40.800 0.185 0.000 0.925 156 D HN 0.206 nan 8.370 nan 0.000 0.513 157 D N -0.397 120.107 120.400 0.173 0.000 2.664 157 D HA 0.133 4.795 4.640 0.036 0.000 0.292 157 D C -0.446 175.914 176.300 0.100 0.000 1.214 157 D CA -0.423 53.675 54.000 0.163 0.000 0.932 157 D CB 1.640 42.575 40.800 0.226 0.000 1.420 157 D HN -0.340 nan 8.370 nan 0.000 0.471 158 E N 0.324 120.540 120.200 0.027 0.000 2.369 158 E HA 0.131 4.502 4.350 0.036 0.000 0.255 158 E C -0.253 176.110 176.600 -0.396 0.000 1.172 158 E CA -0.255 56.004 56.400 -0.235 0.000 0.932 158 E CB 0.404 29.849 29.700 -0.425 0.000 1.040 158 E HN 0.315 nan 8.360 nan 0.000 0.454 159 Q N 0.928 120.521 119.800 -0.346 0.000 2.296 159 Q HA 0.158 4.520 4.340 0.036 0.000 0.262 159 Q C -1.334 174.407 176.000 -0.432 0.000 0.981 159 Q CA 0.099 55.754 55.803 -0.247 0.000 0.905 159 Q CB 0.260 28.931 28.738 -0.112 0.000 1.186 159 Q HN 0.322 nan 8.270 nan 0.000 0.399 160 Y N 0.993 121.335 120.300 0.070 0.000 2.562 160 Y HA 0.692 5.264 4.550 0.036 0.000 0.343 160 Y C -0.266 175.702 175.900 0.113 0.000 1.025 160 Y CA -1.037 57.120 58.100 0.096 0.000 1.082 160 Y CB 2.116 40.638 38.460 0.104 0.000 1.264 160 Y HN 0.646 nan 8.280 nan 0.000 0.478 161 A N 1.551 124.561 122.820 0.318 0.000 2.319 161 A HA 0.519 4.860 4.320 0.036 0.000 0.310 161 A C -1.803 175.991 177.584 0.351 0.000 1.152 161 A CA -0.560 51.645 52.037 0.280 0.000 0.783 161 A CB 0.296 19.418 19.000 0.204 0.000 1.184 161 A HN 0.848 nan 8.150 nan 0.000 0.474 162 W N 1.940 123.326 121.300 0.145 0.000 2.512 162 W HA 0.633 5.315 4.660 0.037 0.000 0.335 162 W C 0.026 176.655 176.519 0.184 0.000 1.088 162 W CA 0.749 58.183 57.345 0.149 0.000 1.236 162 W CB 1.213 30.695 29.460 0.037 0.000 1.307 162 W HN 1.007 nan 8.180 nan 0.000 0.567 163 E N 2.027 122.146 120.200 -0.134 0.000 2.372 163 E HA 0.584 4.955 4.350 0.036 0.000 0.279 163 E C -1.727 174.598 176.600 -0.458 0.000 0.946 163 E CA -0.684 55.668 56.400 -0.080 0.000 0.769 163 E CB 1.834 31.576 29.700 0.070 0.000 1.230 163 E HN 0.493 nan 8.360 nan 0.000 0.442 164 S N -0.240 115.379 115.700 -0.135 0.000 2.535 164 S HA 0.550 5.041 4.470 0.036 0.000 0.272 164 S C -0.556 174.236 174.600 0.319 0.000 1.149 164 S CA 0.168 58.397 58.200 0.047 0.000 0.888 164 S CB 1.598 64.873 63.200 0.125 0.000 1.110 164 S HN 0.750 nan 8.310 nan 0.000 0.463 165 S N 2.749 118.585 115.700 0.227 0.000 2.561 165 S HA 0.625 5.117 4.470 0.036 0.000 0.245 165 S C 0.823 175.542 174.600 0.199 0.000 1.001 165 S CA 0.203 58.555 58.200 0.253 0.000 1.002 165 S CB -0.305 62.974 63.200 0.133 0.000 0.805 165 S HN 1.544 nan 8.310 nan 0.000 0.458 166 A N 1.230 124.154 122.820 0.173 0.000 5.823 166 A HA 0.123 4.464 4.320 0.036 0.000 0.273 166 A C 1.375 179.031 177.584 0.120 0.000 2.094 166 A CA 0.531 52.590 52.037 0.037 0.000 0.713 166 A CB -1.817 17.060 19.000 -0.205 0.000 1.132 166 A HN 1.803 nan 8.150 nan 0.000 0.363 167 G N -2.143 106.691 108.800 0.057 0.000 2.168 167 G HA2 0.340 4.322 3.960 0.036 0.000 0.257 167 G HA3 0.340 4.322 3.960 0.036 0.000 0.257 167 G C 1.364 176.330 174.900 0.110 0.000 0.997 167 G CA 1.055 46.196 45.100 0.067 0.000 0.708 167 G HN 3.199 nan 8.290 nan 0.000 0.520 168 G N -2.205 106.722 108.800 0.212 0.000 2.194 168 G HA2 0.218 4.199 3.960 0.036 0.000 0.236 168 G HA3 0.218 4.199 3.960 0.036 0.000 0.236 168 G C 0.547 175.654 174.900 0.345 0.000 0.987 168 G CA 1.342 46.615 45.100 0.288 0.000 0.635 168 G HN 2.626 nan 8.290 nan 0.000 0.520 169 S N -0.555 115.292 115.700 0.245 0.000 2.588 169 S HA 0.903 5.395 4.470 0.036 0.000 0.275 169 S C -0.724 173.754 174.600 -0.203 0.000 1.130 169 S CA -0.228 57.907 58.200 -0.108 0.000 0.855 169 S CB 2.519 65.638 63.200 -0.136 0.000 1.116 169 S HN 1.751 nan 8.310 nan 0.000 0.472 170 F N -0.676 118.923 119.950 -0.584 0.000 2.613 170 F HA 0.897 5.447 4.527 0.037 0.000 0.314 170 F C -0.465 175.099 175.800 -0.393 0.000 1.075 170 F CA -0.629 56.973 58.000 -0.664 0.000 0.945 170 F CB 1.439 39.736 39.000 -1.173 0.000 1.310 170 F HN 0.820 nan 8.300 nan 0.000 0.467 171 T N -0.280 114.142 114.554 -0.221 0.000 2.932 171 T HA 0.834 5.205 4.350 0.036 0.000 0.289 171 T C -1.323 173.408 174.700 0.052 0.000 1.039 171 T CA -0.821 61.220 62.100 -0.099 0.000 1.024 171 T CB 1.724 70.540 68.868 -0.088 0.000 1.090 171 T HN 0.735 nan 8.240 nan 0.000 0.496 172 V N 2.302 122.323 119.914 0.179 0.000 2.656 172 V HA 0.800 4.942 4.120 0.036 0.000 0.307 172 V C -0.266 175.959 176.094 0.218 0.000 1.051 172 V CA -1.035 61.408 62.300 0.238 0.000 0.893 172 V CB 1.860 33.827 31.823 0.240 0.000 0.999 172 V HN 1.175 nan 8.190 nan 0.000 0.426 173 R N 0.847 121.506 120.500 0.264 0.000 2.739 173 R HA 0.669 5.031 4.340 0.036 0.000 0.271 173 R C -0.563 175.932 176.300 0.325 0.000 1.010 173 R CA -0.685 55.572 56.100 0.262 0.000 0.897 173 R CB 1.717 32.121 30.300 0.174 0.000 1.236 173 R HN 0.652 nan 8.270 nan 0.000 0.466 174 T N -1.159 113.548 114.554 0.254 0.000 2.919 174 T HA 0.090 4.461 4.350 0.036 0.000 0.302 174 T C -0.159 174.565 174.700 0.041 0.000 1.031 174 T CA -0.402 61.735 62.100 0.061 0.000 1.127 174 T CB 0.941 69.791 68.868 -0.030 0.000 0.952 174 T HN 0.592 nan 8.240 nan 0.000 0.540 175 D N 1.333 121.721 120.400 -0.020 0.000 2.198 175 D HA 0.353 5.015 4.640 0.036 0.000 0.245 175 D C 1.180 177.476 176.300 -0.006 0.000 1.079 175 D CA -0.446 53.563 54.000 0.016 0.000 0.854 175 D CB 1.362 42.178 40.800 0.027 0.000 1.148 175 D HN 0.711 nan 8.370 nan 0.000 0.456 176 T N 0.178 114.741 114.554 0.014 0.000 3.044 176 T HA 0.348 4.720 4.350 0.036 0.000 0.260 176 T C 1.200 175.908 174.700 0.013 0.000 1.019 176 T CA -0.196 61.909 62.100 0.007 0.000 0.921 176 T CB 0.088 68.963 68.868 0.012 0.000 1.053 176 T HN 0.317 nan 8.240 nan 0.000 0.533 177 G N 1.338 110.151 108.800 0.022 0.000 2.593 177 G HA2 0.269 4.250 3.960 0.036 0.000 0.279 177 G HA3 0.269 4.250 3.960 0.036 0.000 0.279 177 G C -0.218 174.692 174.900 0.017 0.000 1.329 177 G CA -0.579 44.536 45.100 0.024 0.000 1.036 177 G HN 0.465 nan 8.290 nan 0.000 0.555 178 E N 0.378 120.590 120.200 0.020 0.000 2.480 178 E HA 0.185 4.557 4.350 0.036 0.000 0.258 178 E C -2.000 174.607 176.600 0.011 0.000 0.984 178 E CA -0.770 55.640 56.400 0.017 0.000 0.930 178 E CB 0.335 30.049 29.700 0.023 0.000 0.936 178 E HN 0.081 nan 8.360 nan 0.000 0.466 179 P HA -0.013 nan 4.420 nan 0.000 0.268 179 P C -0.002 177.300 177.300 0.004 0.000 1.204 179 P CA 0.321 63.421 63.100 -0.001 0.000 0.768 179 P CB 0.517 32.216 31.700 -0.003 0.000 0.842 180 M N 0.886 120.485 119.600 -0.001 0.000 2.371 180 M HA 0.304 4.805 4.480 0.036 0.000 0.246 180 M C 1.052 177.348 176.300 -0.005 0.000 1.103 180 M CA 0.814 56.113 55.300 -0.001 0.000 1.010 180 M CB -0.024 32.572 32.600 -0.006 0.000 1.457 180 M HN 0.492 nan 8.290 nan 0.000 0.486 181 G N 2.054 110.849 108.800 -0.008 0.000 5.005 181 G HA2 -0.249 3.732 3.960 0.036 0.000 0.251 181 G HA3 -0.249 3.732 3.960 0.036 0.000 0.251 181 G C 0.090 174.975 174.900 -0.025 0.000 1.536 181 G CA 0.170 45.263 45.100 -0.011 0.000 1.060 181 G HN 0.626 nan 8.290 nan 0.000 0.683 182 R N 0.141 120.618 120.500 -0.038 0.000 2.633 182 R HA 0.549 4.911 4.340 0.036 0.000 0.255 182 R C -0.023 176.233 176.300 -0.074 0.000 1.106 182 R CA 0.734 56.798 56.100 -0.059 0.000 0.959 182 R CB 0.873 31.124 30.300 -0.082 0.000 1.259 182 R HN 2.410 nan 8.270 nan 0.000 0.453 183 G N 0.842 109.600 108.800 -0.070 0.000 2.293 183 G HA2 0.033 4.014 3.960 0.036 0.000 0.282 183 G HA3 0.033 4.014 3.960 0.036 0.000 0.282 183 G C -1.533 173.329 174.900 -0.062 0.000 1.299 183 G CA -0.435 44.612 45.100 -0.089 0.000 1.018 183 G HN 0.552 nan 8.290 nan 0.000 0.478 184 T N 1.045 115.551 114.554 -0.080 0.000 2.971 184 T HA 0.624 4.996 4.350 0.036 0.000 0.304 184 T C -0.780 173.882 174.700 -0.064 0.000 1.038 184 T CA -0.690 61.372 62.100 -0.064 0.000 1.007 184 T CB 1.721 70.537 68.868 -0.087 0.000 1.055 184 T HN 0.663 nan 8.240 nan 0.000 0.451 185 K N 1.788 122.167 120.400 -0.035 0.000 2.292 185 K HA 0.729 5.071 4.320 0.036 0.000 0.257 185 K C -1.149 175.450 176.600 -0.001 0.000 0.940 185 K CA -0.963 55.304 56.287 -0.032 0.000 0.811 185 K CB 2.470 34.953 32.500 -0.028 0.000 1.120 185 K HN 0.243 nan 8.250 nan 0.000 0.428 186 V N 4.845 124.757 119.914 -0.004 0.000 2.313 186 V HA 0.323 4.465 4.120 0.036 0.000 0.278 186 V C -0.306 175.781 176.094 -0.013 0.000 1.017 186 V CA -0.708 61.614 62.300 0.037 0.000 0.823 186 V CB 0.747 32.607 31.823 0.062 0.000 1.010 186 V HN 0.667 nan 8.190 nan 0.000 0.443 187 I N 6.232 126.795 120.570 -0.012 0.000 2.304 187 I HA 0.355 4.546 4.170 0.036 0.000 0.291 187 I C -0.330 175.664 176.117 -0.205 0.000 1.018 187 I CA -0.268 60.953 61.300 -0.131 0.000 1.260 187 I CB 1.097 39.013 38.000 -0.139 0.000 1.390 187 I HN 0.359 nan 8.210 nan 0.000 0.475 188 L N 6.558 127.638 121.223 -0.239 0.000 2.259 188 L HA 0.307 4.669 4.340 0.036 0.000 0.288 188 L C 0.131 176.839 176.870 -0.270 0.000 1.051 188 L CA -0.569 54.127 54.840 -0.239 0.000 0.824 188 L CB 0.038 41.946 42.059 -0.252 0.000 1.206 188 L HN 0.517 nan 8.230 nan 0.000 0.429 189 H N 5.471 124.502 119.070 -0.064 0.000 3.157 189 H HA 0.205 4.783 4.556 0.036 0.000 0.260 189 H C 0.026 175.321 175.328 -0.056 0.000 1.232 189 H CA -0.327 55.701 56.048 -0.033 0.000 1.488 189 H CB 0.406 30.170 29.762 0.003 0.000 1.548 189 H HN 0.447 nan 8.280 nan 0.000 0.487 190 L N 3.063 124.291 121.223 0.010 0.000 2.461 190 L HA 0.060 4.422 4.340 0.036 0.000 0.272 190 L C 1.012 177.894 176.870 0.019 0.000 1.197 190 L CA -0.107 54.720 54.840 -0.021 0.000 0.836 190 L CB 0.543 42.600 42.059 -0.003 0.000 1.105 190 L HN 0.401 nan 8.230 nan 0.000 0.477 191 K N 1.471 121.875 120.400 0.007 0.000 2.397 191 K HA -0.071 4.270 4.320 0.036 0.000 0.265 191 K C 0.962 177.583 176.600 0.036 0.000 0.982 191 K CA -0.030 56.275 56.287 0.030 0.000 0.931 191 K CB 0.562 33.081 32.500 0.032 0.000 0.943 191 K HN 0.564 nan 8.250 nan 0.000 0.501 192 E N 1.379 121.601 120.200 0.036 0.000 2.153 192 E HA -0.202 4.169 4.350 0.036 0.000 0.194 192 E C 0.666 177.283 176.600 0.029 0.000 0.988 192 E CA 1.470 57.889 56.400 0.032 0.000 0.811 192 E CB 0.164 29.883 29.700 0.030 0.000 0.746 192 E HN 0.611 nan 8.360 nan 0.000 0.466 193 D N -0.383 120.037 120.400 0.034 0.000 2.336 193 D HA -0.067 4.595 4.640 0.036 0.000 0.228 193 D C 0.444 176.764 176.300 0.034 0.000 1.120 193 D CA 0.121 54.139 54.000 0.030 0.000 0.839 193 D CB 0.281 41.103 40.800 0.037 0.000 0.932 193 D HN 0.083 nan 8.370 nan 0.000 0.509 194 Q N 0.127 119.956 119.800 0.048 0.000 2.141 194 Q HA 0.102 4.463 4.340 0.036 0.000 0.248 194 Q C 0.957 176.998 176.000 0.069 0.000 0.834 194 Q CA 0.152 56.011 55.803 0.093 0.000 1.096 194 Q CB 0.695 29.535 28.738 0.170 0.000 1.189 194 Q HN 0.422 nan 8.270 nan 0.000 0.471 195 T N -2.610 111.946 114.554 0.004 0.000 3.113 195 T HA -0.111 4.261 4.350 0.036 0.000 0.263 195 T C 1.475 176.139 174.700 -0.060 0.000 1.143 195 T CA 0.828 62.929 62.100 0.002 0.000 1.090 195 T CB 0.003 68.873 68.868 0.003 0.000 0.922 195 T HN 0.501 nan 8.240 nan 0.000 0.521 196 E N 0.575 120.659 120.200 -0.194 0.000 2.209 196 E HA -0.238 4.133 4.350 0.036 0.000 0.196 196 E C 0.972 177.382 176.600 -0.317 0.000 0.993 196 E CA 1.071 57.285 56.400 -0.311 0.000 0.819 196 E CB -0.697 28.719 29.700 -0.474 0.000 0.745 196 E HN 0.648 nan 8.360 nan 0.000 0.477 197 Y N 0.686 121.026 120.300 0.065 0.000 2.529 197 Y HA 0.179 4.749 4.550 0.034 0.000 0.290 197 Y C 1.694 177.639 175.900 0.075 0.000 1.177 197 Y CA 0.271 58.436 58.100 0.109 0.000 1.305 197 Y CB 0.069 38.638 38.460 0.181 0.000 1.047 197 Y HN 0.037 nan 8.280 nan 0.000 0.522 198 L N -0.471 120.825 121.223 0.122 0.000 2.558 198 L HA 0.069 4.430 4.340 0.036 0.000 0.225 198 L C 0.309 177.214 176.870 0.059 0.000 1.128 198 L CA 0.358 55.248 54.840 0.083 0.000 0.868 198 L CB -0.040 42.050 42.059 0.053 0.000 1.006 198 L HN 0.070 nan 8.230 nan 0.000 0.454 199 E N 0.578 120.801 120.200 0.038 0.000 2.229 199 E HA -0.007 4.365 4.350 0.036 0.000 0.283 199 E C 0.658 177.281 176.600 0.037 0.000 1.030 199 E CA -0.148 56.264 56.400 0.020 0.000 0.836 199 E CB 1.497 31.187 29.700 -0.016 0.000 1.068 199 E HN 0.099 nan 8.360 nan 0.000 0.401 200 E N 4.533 124.755 120.200 0.036 0.000 2.049 200 E HA -0.301 4.071 4.350 0.036 0.000 0.198 200 E C 1.899 178.517 176.600 0.031 0.000 1.007 200 E CA 1.699 58.123 56.400 0.040 0.000 0.809 200 E CB 0.136 29.856 29.700 0.034 0.000 0.749 200 E HN 0.520 nan 8.360 nan 0.000 0.450 201 R N 0.167 120.677 120.500 0.017 0.000 2.115 201 R HA -0.127 4.235 4.340 0.036 0.000 0.230 201 R C 2.322 178.629 176.300 0.012 0.000 1.111 201 R CA 1.394 57.499 56.100 0.009 0.000 0.976 201 R CB -0.463 29.837 30.300 -0.000 0.000 0.870 201 R HN 0.009 nan 8.270 nan 0.000 0.445 202 R N 1.390 121.898 120.500 0.013 0.000 2.066 202 R HA 0.003 4.364 4.340 0.036 0.000 0.232 202 R C 2.242 178.586 176.300 0.073 0.000 1.131 202 R CA 1.416 57.530 56.100 0.022 0.000 0.955 202 R CB -0.480 29.805 30.300 -0.024 0.000 0.851 202 R HN 0.235 nan 8.270 nan 0.000 0.432 203 I N 1.088 121.711 120.570 0.088 0.000 2.179 203 I HA -0.247 3.945 4.170 0.036 0.000 0.242 203 I C 2.032 178.177 176.117 0.046 0.000 1.088 203 I CA 1.537 62.894 61.300 0.094 0.000 1.357 203 I CB -0.985 37.072 38.000 0.095 0.000 1.051 203 I HN 0.243 nan 8.210 nan 0.000 0.409 204 K N 0.438 120.857 120.400 0.032 0.000 2.044 204 K HA -0.256 4.086 4.320 0.036 0.000 0.210 204 K C 2.053 178.648 176.600 -0.007 0.000 1.049 204 K CA 1.800 58.092 56.287 0.009 0.000 0.927 204 K CB -0.225 32.279 32.500 0.005 0.000 0.713 204 K HN 0.351 nan 8.250 nan 0.000 0.443 205 E N 0.971 121.171 120.200 0.000 0.000 2.070 205 E HA -0.230 4.142 4.350 0.036 0.000 0.197 205 E C 1.962 178.551 176.600 -0.019 0.000 1.004 205 E CA 1.415 57.807 56.400 -0.013 0.000 0.805 205 E CB -0.061 29.639 29.700 0.000 0.000 0.744 205 E HN 0.265 nan 8.360 nan 0.000 0.451 206 I N 0.316 120.899 120.570 0.022 0.000 2.163 206 I HA -0.245 3.946 4.170 0.036 0.000 0.240 206 I C 2.483 178.607 176.117 0.012 0.000 1.081 206 I CA 0.665 61.995 61.300 0.050 0.000 1.353 206 I CB -0.257 37.787 38.000 0.074 0.000 1.054 206 I HN 0.049 nan 8.210 nan 0.000 0.407 207 V N 1.089 120.994 119.914 -0.016 0.000 2.252 207 V HA -0.355 3.787 4.120 0.036 0.000 0.249 207 V C 2.588 178.636 176.094 -0.077 0.000 1.056 207 V CA 1.955 64.232 62.300 -0.037 0.000 1.022 207 V CB -0.785 31.020 31.823 -0.030 0.000 0.641 207 V HN 0.416 nan 8.190 nan 0.000 0.445 208 K N 0.174 120.521 120.400 -0.090 0.000 2.074 208 K HA -0.277 4.065 4.320 0.036 0.000 0.209 208 K C 2.315 178.806 176.600 -0.181 0.000 1.048 208 K CA 2.085 58.291 56.287 -0.134 0.000 0.926 208 K CB -0.194 32.243 32.500 -0.105 0.000 0.713 208 K HN 0.456 nan 8.250 nan 0.000 0.444 209 K N -0.818 119.461 120.400 -0.201 0.000 2.116 209 K HA -0.114 4.228 4.320 0.036 0.000 0.203 209 K C 1.330 177.677 176.600 -0.422 0.000 1.052 209 K CA 1.083 57.165 56.287 -0.341 0.000 0.952 209 K CB 0.118 32.348 32.500 -0.451 0.000 0.729 209 K HN 0.313 nan 8.250 nan 0.000 0.446 210 H N -1.540 117.483 119.070 -0.079 0.000 3.046 210 H HA 0.249 4.820 4.556 0.025 0.000 0.262 210 H C 0.309 175.594 175.328 -0.072 0.000 1.044 210 H CA 0.151 56.159 56.048 -0.067 0.000 1.209 210 H CB 1.350 31.067 29.762 -0.076 0.000 1.507 210 H HN 0.027 nan 8.280 nan 0.000 0.507 211 S N 1.399 117.094 115.700 -0.009 0.000 3.031 211 S HA -0.017 4.474 4.470 0.036 0.000 0.253 211 S C 1.800 176.337 174.600 -0.106 0.000 0.996 211 S CA -0.327 57.856 58.200 -0.028 0.000 1.098 211 S CB 0.781 63.970 63.200 -0.018 0.000 1.042 211 S HN 0.394 nan 8.310 nan 0.000 0.593 212 Q N 0.481 120.126 119.800 -0.258 0.000 2.291 212 Q HA 0.007 4.369 4.340 0.036 0.000 0.205 212 Q C 0.080 175.757 176.000 -0.538 0.000 0.970 212 Q CA 1.443 56.961 55.803 -0.476 0.000 0.876 212 Q CB -0.464 27.843 28.738 -0.719 0.000 0.935 212 Q HN 0.547 nan 8.270 nan 0.000 0.455 213 F N 1.102 121.051 119.950 -0.001 0.000 2.708 213 F HA 0.365 4.907 4.527 0.024 0.000 0.300 213 F C 0.415 176.210 175.800 -0.010 0.000 1.118 213 F CA -1.529 56.465 58.000 -0.009 0.000 1.307 213 F CB 0.359 39.351 39.000 -0.013 0.000 0.986 213 F HN -0.112 nan 8.300 nan 0.000 0.522 214 I N 0.729 121.373 120.570 0.124 0.000 2.683 214 I HA 0.012 4.204 4.170 0.036 0.000 0.286 214 I C 1.619 177.765 176.117 0.048 0.000 1.175 214 I CA 0.340 61.704 61.300 0.107 0.000 1.429 214 I CB 0.325 38.394 38.000 0.114 0.000 1.371 214 I HN 0.275 nan 8.210 nan 0.000 0.569 215 G N 6.673 115.431 108.800 -0.069 0.000 3.340 215 G HA2 0.104 4.086 3.960 0.036 0.000 0.240 215 G HA3 0.104 4.086 3.960 0.036 0.000 0.240 215 G C -0.285 174.129 174.900 -0.809 0.000 1.327 215 G CA 0.177 45.054 45.100 -0.372 0.000 1.170 215 G HN 0.526 nan 8.290 nan 0.000 0.520 216 Y N -1.497 118.833 120.300 0.049 0.000 2.552 216 Y HA 0.386 4.957 4.550 0.035 0.000 0.337 216 Y C -2.372 173.566 175.900 0.063 0.000 1.094 216 Y CA -2.599 55.535 58.100 0.056 0.000 1.028 216 Y CB 1.663 40.153 38.460 0.051 0.000 1.321 216 Y HN -0.099 nan 8.280 nan 0.000 0.456 217 P HA 0.268 nan 4.420 nan 0.000 0.271 217 P C -0.721 176.685 177.300 0.177 0.000 1.220 217 P CA 0.304 63.498 63.100 0.156 0.000 0.768 217 P CB 0.563 32.340 31.700 0.128 0.000 0.848 218 I N 2.599 123.244 120.570 0.126 0.000 2.330 218 I HA 0.191 4.383 4.170 0.036 0.000 0.289 218 I C 0.158 176.345 176.117 0.117 0.000 1.001 218 I CA -0.248 61.123 61.300 0.118 0.000 1.193 218 I CB 1.302 39.347 38.000 0.076 0.000 1.345 218 I HN 0.155 nan 8.210 nan 0.000 0.461 219 T N 7.188 121.842 114.554 0.167 0.000 2.743 219 T HA 0.303 4.675 4.350 0.036 0.000 0.292 219 T C -0.293 174.566 174.700 0.265 0.000 0.972 219 T CA -0.367 61.853 62.100 0.199 0.000 0.967 219 T CB 1.070 70.086 68.868 0.248 0.000 0.926 219 T HN 0.200 nan 8.240 nan 0.000 0.459 220 L N 5.740 127.080 121.223 0.195 0.000 2.295 220 L HA 0.456 4.817 4.340 0.036 0.000 0.288 220 L C -0.829 176.218 176.870 0.295 0.000 1.079 220 L CA -0.528 54.433 54.840 0.201 0.000 0.830 220 L CB -0.821 41.304 42.059 0.110 0.000 1.200 220 L HN 0.395 nan 8.230 nan 0.000 0.438 221 F N 4.430 124.393 119.950 0.022 0.000 2.450 221 F HA 0.358 4.906 4.527 0.035 0.000 0.339 221 F C 0.683 176.493 175.800 0.017 0.000 1.146 221 F CA -0.322 57.688 58.000 0.018 0.000 1.267 221 F CB 0.771 39.784 39.000 0.021 0.000 1.178 221 F HN 0.387 nan 8.300 nan 0.000 0.585 222 V N -0.701 119.300 119.914 0.145 0.000 2.850 222 V HA 0.580 4.721 4.120 0.036 0.000 0.315 222 V C -0.341 175.808 176.094 0.091 0.000 1.064 222 V CA -1.099 61.255 62.300 0.090 0.000 0.979 222 V CB 1.634 33.478 31.823 0.035 0.000 1.039 222 V HN 0.686 nan 8.190 nan 0.000 0.452 223 E N 1.130 121.371 120.200 0.070 0.000 2.222 223 E HA 0.792 5.164 4.350 0.036 0.000 0.272 223 E C -0.094 176.530 176.600 0.039 0.000 0.982 223 E CA -0.316 56.121 56.400 0.062 0.000 0.842 223 E CB 1.866 31.600 29.700 0.056 0.000 1.144 223 E HN 1.033 nan 8.360 nan 0.000 0.397 224 K N 0.000 120.421 120.400 0.035 0.000 2.780 224 K HA 0.000 4.342 4.320 0.036 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543