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 1uyg_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.613 176.600 0.021 0.000 1.382 16 E CA 0.000 56.407 56.400 0.012 0.000 0.976 16 E CB 0.000 29.701 29.700 0.002 0.000 0.812 17 V N 2.474 122.385 119.914 -0.004 0.000 2.370 17 V HA 0.318 4.461 4.120 0.039 0.000 0.279 17 V C -0.159 175.892 176.094 -0.071 0.000 1.029 17 V CA -0.535 61.760 62.300 -0.008 0.000 0.870 17 V CB 1.086 32.897 31.823 -0.019 0.000 0.984 17 V HN 0.646 nan 8.190 nan 0.000 0.451 18 E N 2.574 122.730 120.200 -0.073 0.000 2.249 18 E HA 0.446 4.819 4.350 0.039 0.000 0.280 18 E C -0.523 175.808 176.600 -0.449 0.000 1.016 18 E CA -0.399 55.825 56.400 -0.293 0.000 0.830 18 E CB 1.504 31.035 29.700 -0.283 0.000 1.081 18 E HN 0.614 nan 8.360 nan 0.000 0.395 19 T N 3.323 117.488 114.554 -0.648 0.000 2.794 19 T HA 0.474 4.847 4.350 0.039 0.000 0.280 19 T C -0.854 173.289 174.700 -0.929 0.000 0.987 19 T CA -0.478 61.270 62.100 -0.586 0.000 0.993 19 T CB 0.230 68.886 68.868 -0.354 0.000 0.939 19 T HN 0.203 nan 8.240 nan 0.000 0.449 20 F N 1.040 120.537 119.950 -0.754 0.000 2.561 20 F HA 0.710 5.261 4.527 0.039 0.000 0.321 20 F C 0.386 175.710 175.800 -0.794 0.000 1.065 20 F CA -1.403 56.084 58.000 -0.854 0.000 0.934 20 F CB 1.315 39.543 39.000 -1.287 0.000 1.215 20 F HN 0.573 nan 8.300 nan 0.000 0.471 21 A N 1.840 124.521 122.820 -0.231 0.000 2.328 21 A HA 0.616 4.959 4.320 0.039 0.000 0.284 21 A C -0.801 176.818 177.584 0.057 0.000 1.160 21 A CA -0.411 51.574 52.037 -0.086 0.000 0.818 21 A CB -0.170 18.830 19.000 0.000 0.000 1.087 21 A HN 0.533 nan 8.150 nan 0.000 0.504 22 F N 1.164 121.267 119.950 0.256 0.000 2.553 22 F HA 0.072 4.623 4.527 0.040 0.000 0.356 22 F C 1.446 177.341 175.800 0.158 0.000 1.142 22 F CA 0.759 58.944 58.000 0.309 0.000 1.322 22 F CB 0.517 39.651 39.000 0.222 0.000 1.126 22 F HN 0.496 nan 8.300 nan 0.000 0.599 23 Q N 1.745 121.750 119.800 0.342 0.000 2.304 23 Q HA 0.011 4.374 4.340 0.039 0.000 0.301 23 Q C 1.212 177.295 176.000 0.137 0.000 1.063 23 Q CA 0.574 56.490 55.803 0.188 0.000 0.947 23 Q CB 0.652 29.479 28.738 0.149 0.000 1.201 23 Q HN 0.864 nan 8.270 nan 0.000 0.389 24 A N 4.240 127.111 122.820 0.085 0.000 1.927 24 A HA -0.291 4.052 4.320 0.039 0.000 0.220 24 A C 1.749 179.335 177.584 0.004 0.000 1.185 24 A CA 2.169 54.234 52.037 0.045 0.000 0.639 24 A CB -0.249 18.768 19.000 0.028 0.000 0.820 24 A HN 0.780 nan 8.150 nan 0.000 0.451 25 E N -0.112 120.086 120.200 -0.003 0.000 2.118 25 E HA -0.150 4.223 4.350 0.039 0.000 0.195 25 E C 1.863 178.403 176.600 -0.101 0.000 0.992 25 E CA 1.295 57.672 56.400 -0.040 0.000 0.804 25 E CB -0.232 29.456 29.700 -0.020 0.000 0.741 25 E HN 0.638 nan 8.360 nan 0.000 0.458 26 I N 0.553 121.054 120.570 -0.116 0.000 2.286 26 I HA -0.142 4.051 4.170 0.039 0.000 0.245 26 I C 2.252 178.128 176.117 -0.401 0.000 1.104 26 I CA 1.163 62.275 61.300 -0.313 0.000 1.397 26 I CB -1.391 36.464 38.000 -0.242 0.000 1.072 26 I HN 0.060 nan 8.210 nan 0.000 0.417 27 A N 0.411 123.105 122.820 -0.210 0.000 1.902 27 A HA -0.266 4.077 4.320 0.039 0.000 0.217 27 A C 2.372 179.848 177.584 -0.181 0.000 1.181 27 A CA 1.780 53.701 52.037 -0.193 0.000 0.623 27 A CB -0.748 18.253 19.000 0.002 0.000 0.818 27 A HN 0.489 nan 8.150 nan 0.000 0.443 28 Q N -0.953 118.768 119.800 -0.132 0.000 2.030 28 Q HA -0.203 4.160 4.340 0.039 0.000 0.204 28 Q C 2.029 177.941 176.000 -0.146 0.000 0.986 28 Q CA 1.819 57.552 55.803 -0.116 0.000 0.843 28 Q CB -0.287 28.397 28.738 -0.090 0.000 0.904 28 Q HN 0.569 nan 8.270 nan 0.000 0.420 29 L N 0.335 121.449 121.223 -0.180 0.000 1.989 29 L HA -0.225 4.138 4.340 0.039 0.000 0.211 29 L C 2.186 178.946 176.870 -0.182 0.000 1.071 29 L CA 1.951 56.689 54.840 -0.170 0.000 0.749 29 L CB -0.426 41.520 42.059 -0.189 0.000 0.890 29 L HN 0.358 nan 8.230 nan 0.000 0.431 30 M N -1.267 118.150 119.600 -0.305 0.000 2.106 30 M HA -0.244 4.259 4.480 0.039 0.000 0.259 30 M C 2.247 178.442 176.300 -0.175 0.000 1.068 30 M CA 2.126 57.247 55.300 -0.298 0.000 1.100 30 M CB -0.503 31.785 32.600 -0.520 0.000 1.351 30 M HN 0.283 nan 8.290 nan 0.000 0.404 31 S N 0.612 116.221 115.700 -0.151 0.000 2.383 31 S HA -0.087 4.406 4.470 0.039 0.000 0.227 31 S C 1.732 176.296 174.600 -0.061 0.000 1.026 31 S CA 0.883 59.031 58.200 -0.087 0.000 0.981 31 S CB -0.315 62.842 63.200 -0.073 0.000 0.818 31 S HN 0.284 nan 8.310 nan 0.000 0.472 32 L N 1.900 123.076 121.223 -0.078 0.000 2.012 32 L HA -0.045 4.318 4.340 0.039 0.000 0.210 32 L C 1.932 178.777 176.870 -0.041 0.000 1.073 32 L CA 1.596 56.393 54.840 -0.072 0.000 0.748 32 L CB -0.585 41.404 42.059 -0.118 0.000 0.891 32 L HN 0.276 nan 8.230 nan 0.000 0.431 33 I N -1.023 119.533 120.570 -0.023 0.000 2.179 33 I HA -0.341 3.852 4.170 0.039 0.000 0.242 33 I C 2.330 178.472 176.117 0.042 0.000 1.088 33 I CA 1.530 62.844 61.300 0.023 0.000 1.357 33 I CB -0.231 37.810 38.000 0.068 0.000 1.051 33 I HN 0.226 nan 8.210 nan 0.000 0.409 34 I N 0.594 121.184 120.570 0.034 0.000 2.252 34 I HA -0.270 3.923 4.170 0.039 0.000 0.245 34 I C 2.002 178.148 176.117 0.047 0.000 1.102 34 I CA 1.269 62.599 61.300 0.050 0.000 1.385 34 I CB -0.417 37.605 38.000 0.036 0.000 1.064 34 I HN 0.326 nan 8.210 nan 0.000 0.414 35 N N -0.091 118.627 118.700 0.031 0.000 2.336 35 N HA -0.002 4.761 4.740 0.039 0.000 0.177 35 N C 0.595 176.147 175.510 0.070 0.000 1.018 35 N CA 0.534 53.610 53.050 0.043 0.000 0.878 35 N CB -0.263 38.236 38.487 0.020 0.000 0.997 35 N HN 0.191 nan 8.380 nan 0.000 0.433 36 T N 2.020 116.608 114.554 0.058 0.000 2.902 36 T HA -0.000 4.373 4.350 0.039 0.000 0.301 36 T C 0.015 174.813 174.700 0.163 0.000 1.012 36 T CA -0.261 61.894 62.100 0.092 0.000 1.151 36 T CB 0.081 68.969 68.868 0.034 0.000 0.946 36 T HN 0.016 nan 8.240 nan 0.000 0.542 37 F N 4.932 124.933 119.950 0.084 0.000 2.533 37 F HA 0.346 4.896 4.527 0.039 0.000 0.378 37 F C -0.409 175.506 175.800 0.193 0.000 1.070 37 F CA -0.402 57.661 58.000 0.106 0.000 1.172 37 F CB -0.036 39.003 39.000 0.066 0.000 1.085 37 F HN 0.569 nan 8.300 nan 0.000 0.552 38 Y N 4.766 124.705 120.300 -0.602 0.000 2.264 38 Y HA 0.196 4.764 4.550 0.030 0.000 0.321 38 Y C 0.012 175.658 175.900 -0.422 0.000 1.199 38 Y CA -0.683 57.195 58.100 -0.370 0.000 1.175 38 Y CB 1.004 39.390 38.460 -0.124 0.000 1.213 38 Y HN 0.504 nan 8.280 nan 0.000 0.414 39 S N 2.866 118.064 115.700 -0.837 0.000 2.461 39 S HA -0.084 4.409 4.470 0.039 0.000 0.228 39 S C 0.994 175.344 174.600 -0.417 0.000 1.005 39 S CA 0.572 58.442 58.200 -0.550 0.000 0.942 39 S CB -0.134 62.846 63.200 -0.367 0.000 0.776 39 S HN 0.743 nan 8.310 nan 0.000 0.514 40 N N 1.661 119.929 118.700 -0.720 0.000 3.243 40 N HA 0.067 4.830 4.740 0.039 0.000 0.310 40 N C 0.684 176.171 175.510 -0.039 0.000 1.313 40 N CA -0.060 52.779 53.050 -0.352 0.000 1.204 40 N CB 0.030 38.303 38.487 -0.355 0.000 1.483 40 N HN 0.305 nan 8.380 nan 0.000 0.553 41 K N 0.415 120.837 120.400 0.037 0.000 2.283 41 K HA -0.163 4.180 4.320 0.039 0.000 0.202 41 K C 1.694 178.404 176.600 0.183 0.000 1.048 41 K CA 1.029 57.409 56.287 0.154 0.000 0.948 41 K CB 0.112 32.688 32.500 0.127 0.000 0.742 41 K HN 0.572 nan 8.250 nan 0.000 0.458 42 E N 1.596 121.892 120.200 0.161 0.000 2.333 42 E HA -0.198 4.175 4.350 0.039 0.000 0.198 42 E C 1.661 178.140 176.600 -0.202 0.000 1.007 42 E CA 1.091 57.530 56.400 0.065 0.000 0.845 42 E CB -0.591 29.237 29.700 0.214 0.000 0.766 42 E HN 0.441 nan 8.360 nan 0.000 0.507 43 I N -0.070 120.417 120.570 -0.138 0.000 2.916 43 I HA -0.104 4.090 4.170 0.039 0.000 0.267 43 I C 2.191 178.138 176.117 -0.283 0.000 1.263 43 I CA 0.580 61.700 61.300 -0.301 0.000 1.471 43 I CB -1.085 36.795 38.000 -0.200 0.000 1.089 43 I HN 0.148 nan 8.210 nan 0.000 0.468 44 F N 0.762 120.591 119.950 -0.201 0.000 2.154 44 F HA -0.186 4.366 4.527 0.041 0.000 0.301 44 F C 1.950 177.625 175.800 -0.208 0.000 1.087 44 F CA 1.519 59.388 58.000 -0.218 0.000 1.274 44 F CB -1.192 37.644 39.000 -0.275 0.000 1.009 44 F HN 0.190 nan 8.300 nan 0.000 0.485 45 L N 1.870 122.241 121.223 -1.421 0.000 2.027 45 L HA -0.068 4.295 4.340 0.039 0.000 0.206 45 L C 2.835 179.437 176.870 -0.446 0.000 1.074 45 L CA 2.193 56.408 54.840 -1.042 0.000 0.745 45 L CB -0.877 40.540 42.059 -1.071 0.000 0.898 45 L HN 0.345 nan 8.230 nan 0.000 0.433 46 R N -1.184 119.097 120.500 -0.366 0.000 2.148 46 R HA -0.092 4.271 4.340 0.039 0.000 0.227 46 R C 1.751 177.956 176.300 -0.159 0.000 1.103 46 R CA 1.253 57.232 56.100 -0.202 0.000 0.983 46 R CB -0.788 29.419 30.300 -0.155 0.000 0.874 46 R HN 0.266 nan 8.270 nan 0.000 0.451 47 E N 1.402 121.496 120.200 -0.176 0.000 2.077 47 E HA -0.109 4.264 4.350 0.039 0.000 0.193 47 E C 2.115 178.661 176.600 -0.090 0.000 0.989 47 E CA 1.262 57.591 56.400 -0.117 0.000 0.800 47 E CB -0.214 29.422 29.700 -0.107 0.000 0.746 47 E HN 0.447 nan 8.360 nan 0.000 0.452 48 L N 0.135 121.299 121.223 -0.099 0.000 2.109 48 L HA -0.026 4.338 4.340 0.039 0.000 0.207 48 L C 2.528 179.358 176.870 -0.067 0.000 1.086 48 L CA 0.521 55.325 54.840 -0.060 0.000 0.760 48 L CB -0.298 41.735 42.059 -0.043 0.000 0.910 48 L HN 0.051 nan 8.230 nan 0.000 0.437 49 I N -0.730 119.788 120.570 -0.087 0.000 2.315 49 I HA -0.285 3.908 4.170 0.039 0.000 0.248 49 I C 2.829 178.921 176.117 -0.042 0.000 1.117 49 I CA 1.221 62.481 61.300 -0.066 0.000 1.404 49 I CB -0.132 37.827 38.000 -0.068 0.000 1.071 49 I HN 0.209 nan 8.210 nan 0.000 0.419 50 S N 0.945 116.619 115.700 -0.044 0.000 2.368 50 S HA -0.169 4.324 4.470 0.039 0.000 0.224 50 S C 1.857 176.436 174.600 -0.035 0.000 1.029 50 S CA 1.556 59.740 58.200 -0.027 0.000 0.988 50 S CB -0.248 62.930 63.200 -0.036 0.000 0.838 50 S HN 0.398 nan 8.310 nan 0.000 0.462 51 N N 1.410 120.080 118.700 -0.048 0.000 2.104 51 N HA -0.016 4.747 4.740 0.039 0.000 0.190 51 N C 1.937 177.404 175.510 -0.072 0.000 1.024 51 N CA 1.446 54.461 53.050 -0.058 0.000 0.853 51 N CB -0.830 37.627 38.487 -0.050 0.000 1.008 51 N HN 0.341 nan 8.380 nan 0.000 0.424 52 S N -0.030 115.625 115.700 -0.075 0.000 2.356 52 S HA -0.113 4.380 4.470 0.039 0.000 0.223 52 S C 2.089 176.605 174.600 -0.139 0.000 1.032 52 S CA 1.175 59.311 58.200 -0.107 0.000 1.005 52 S CB -0.405 62.732 63.200 -0.105 0.000 0.867 52 S HN 0.418 nan 8.310 nan 0.000 0.449 53 S N 1.487 117.139 115.700 -0.080 0.000 2.359 53 S HA -0.185 4.308 4.470 0.039 0.000 0.224 53 S C 1.480 176.064 174.600 -0.027 0.000 1.035 53 S CA 1.634 59.816 58.200 -0.030 0.000 1.018 53 S CB -0.641 62.624 63.200 0.108 0.000 0.876 53 S HN 0.407 nan 8.310 nan 0.000 0.448 54 D N 1.532 121.918 120.400 -0.023 0.000 2.123 54 D HA -0.053 4.610 4.640 0.039 0.000 0.196 54 D C 2.229 178.499 176.300 -0.049 0.000 0.992 54 D CA 1.427 55.412 54.000 -0.024 0.000 0.833 54 D CB -0.768 40.011 40.800 -0.035 0.000 0.954 54 D HN 0.521 nan 8.370 nan 0.000 0.455 55 A N 0.409 123.179 122.820 -0.084 0.000 1.933 55 A HA -0.096 4.247 4.320 0.039 0.000 0.218 55 A C 2.389 179.897 177.584 -0.126 0.000 1.175 55 A CA 0.846 52.828 52.037 -0.092 0.000 0.628 55 A CB -0.681 18.258 19.000 -0.101 0.000 0.814 55 A HN 0.194 nan 8.150 nan 0.000 0.444 56 L N -0.608 120.472 121.223 -0.238 0.000 2.027 56 L HA -0.163 4.200 4.340 0.039 0.000 0.206 56 L C 2.133 178.910 176.870 -0.156 0.000 1.074 56 L CA 1.306 55.914 54.840 -0.386 0.000 0.745 56 L CB -0.634 40.786 42.059 -1.064 0.000 0.898 56 L HN 0.265 nan 8.230 nan 0.000 0.433 57 D N 0.223 120.618 120.400 -0.008 0.000 2.133 57 D HA -0.248 4.415 4.640 0.039 0.000 0.195 57 D C 2.083 178.449 176.300 0.109 0.000 0.997 57 D CA 1.370 55.460 54.000 0.151 0.000 0.840 57 D CB -0.059 40.817 40.800 0.126 0.000 0.947 57 D HN 0.192 nan 8.370 nan 0.000 0.452 58 K N 0.001 120.431 120.400 0.049 0.000 2.032 58 K HA -0.139 4.204 4.320 0.039 0.000 0.209 58 K C 2.118 178.773 176.600 0.091 0.000 1.048 58 K CA 0.818 57.146 56.287 0.067 0.000 0.927 58 K CB -0.269 32.245 32.500 0.025 0.000 0.712 58 K HN 0.019 nan 8.250 nan 0.000 0.441 59 I N 1.028 121.615 120.570 0.028 0.000 2.439 59 I HA -0.162 4.031 4.170 0.039 0.000 0.251 59 I C 2.266 178.408 176.117 0.042 0.000 1.139 59 I CA 1.082 62.388 61.300 0.009 0.000 1.438 59 I CB -0.166 37.805 38.000 -0.049 0.000 1.085 59 I HN 0.139 nan 8.210 nan 0.000 0.427 60 R N -0.692 119.856 120.500 0.079 0.000 2.070 60 R HA -0.270 4.093 4.340 0.039 0.000 0.232 60 R C 2.489 178.853 176.300 0.107 0.000 1.138 60 R CA 2.195 58.358 56.100 0.106 0.000 0.936 60 R CB -0.791 29.615 30.300 0.177 0.000 0.839 60 R HN 0.448 nan 8.270 nan 0.000 0.429 61 Y N 1.635 121.955 120.300 0.033 0.000 2.114 61 Y HA -0.257 4.317 4.550 0.039 0.000 0.282 61 Y C 1.927 177.835 175.900 0.013 0.000 1.165 61 Y CA 2.217 60.330 58.100 0.022 0.000 1.148 61 Y CB -0.115 38.358 38.460 0.021 0.000 0.972 61 Y HN 0.231 nan 8.280 nan 0.000 0.504 62 E N -0.624 119.618 120.200 0.070 0.000 2.153 62 E HA -0.183 4.190 4.350 0.039 0.000 0.194 62 E C 2.289 178.832 176.600 -0.094 0.000 0.988 62 E CA 1.377 57.764 56.400 -0.022 0.000 0.811 62 E CB -0.203 29.533 29.700 0.060 0.000 0.746 62 E HN 0.619 nan 8.360 nan 0.000 0.466 63 S N 0.603 116.265 115.700 -0.063 0.000 2.453 63 S HA -0.033 4.461 4.470 0.039 0.000 0.231 63 S C 2.031 176.581 174.600 -0.083 0.000 1.005 63 S CA 0.225 58.390 58.200 -0.058 0.000 0.949 63 S CB -0.329 62.855 63.200 -0.028 0.000 0.774 63 S HN 0.174 nan 8.310 nan 0.000 0.510 64 L N 1.890 123.035 121.223 -0.131 0.000 2.081 64 L HA -0.109 4.254 4.340 0.039 0.000 0.212 64 L C 2.789 179.576 176.870 -0.139 0.000 1.080 64 L CA 1.803 56.557 54.840 -0.143 0.000 0.754 64 L CB -1.155 40.778 42.059 -0.209 0.000 0.893 64 L HN 0.650 nan 8.230 nan 0.000 0.433 65 T N -5.591 108.861 114.554 -0.169 0.000 3.069 65 T HA 0.080 4.453 4.350 0.039 0.000 0.252 65 T C 0.178 174.833 174.700 -0.075 0.000 1.053 65 T CA -0.216 61.812 62.100 -0.120 0.000 0.964 65 T CB 0.261 69.046 68.868 -0.139 0.000 1.005 65 T HN 0.080 nan 8.240 nan 0.000 0.532 66 D N 0.918 121.277 120.400 -0.068 0.000 2.584 66 D HA 0.304 4.967 4.640 0.039 0.000 0.238 66 D C -2.610 173.668 176.300 -0.036 0.000 1.302 66 D CA -1.763 52.212 54.000 -0.041 0.000 0.884 66 D CB 1.508 42.290 40.800 -0.030 0.000 1.456 66 D HN -0.105 nan 8.370 nan 0.000 0.528 67 P HA -0.105 nan 4.420 nan 0.000 0.223 67 P C 1.363 178.651 177.300 -0.021 0.000 1.144 67 P CA 0.865 63.949 63.100 -0.026 0.000 0.783 67 P CB 0.223 31.909 31.700 -0.023 0.000 0.771 68 S N -0.564 115.125 115.700 -0.019 0.000 2.481 68 S HA -0.084 4.409 4.470 0.039 0.000 0.231 68 S C 1.675 176.265 174.600 -0.017 0.000 0.996 68 S CA 0.683 58.875 58.200 -0.014 0.000 0.942 68 S CB -0.805 62.389 63.200 -0.010 0.000 0.768 68 S HN 0.158 nan 8.310 nan 0.000 0.520 69 K N 0.677 121.063 120.400 -0.023 0.000 2.360 69 K HA 0.140 4.483 4.320 0.039 0.000 0.201 69 K C 1.161 177.740 176.600 -0.036 0.000 1.046 69 K CA 0.775 57.042 56.287 -0.033 0.000 0.945 69 K CB -0.290 32.188 32.500 -0.037 0.000 0.750 69 K HN 0.455 nan 8.250 nan 0.000 0.464 70 L N 0.515 121.723 121.223 -0.025 0.000 2.667 70 L HA 0.022 4.385 4.340 0.039 0.000 0.232 70 L C 0.764 177.624 176.870 -0.015 0.000 1.138 70 L CA -0.127 54.701 54.840 -0.020 0.000 0.921 70 L CB 0.112 42.163 42.059 -0.012 0.000 1.180 70 L HN 0.019 nan 8.230 nan 0.000 0.487 71 D N 0.298 120.689 120.400 -0.015 0.000 2.218 71 D HA -0.139 4.524 4.640 0.039 0.000 0.204 71 D C 2.062 178.356 176.300 -0.010 0.000 0.976 71 D CA 1.511 55.505 54.000 -0.011 0.000 0.853 71 D CB 0.152 40.947 40.800 -0.009 0.000 0.939 71 D HN 0.307 nan 8.370 nan 0.000 0.481 72 S N -0.761 114.931 115.700 -0.014 0.000 2.650 72 S HA 0.387 4.880 4.470 0.039 0.000 0.219 72 S C 0.940 175.536 174.600 -0.007 0.000 0.960 72 S CA 0.104 58.297 58.200 -0.011 0.000 0.925 72 S CB 0.485 63.673 63.200 -0.019 0.000 0.775 72 S HN 0.256 nan 8.310 nan 0.000 0.525 73 G N 0.861 109.657 108.800 -0.007 0.000 2.196 73 G HA2 0.127 4.110 3.960 0.039 0.000 0.215 73 G HA3 0.127 4.110 3.960 0.039 0.000 0.215 73 G C -0.213 174.685 174.900 -0.003 0.000 1.640 73 G CA -0.884 44.216 45.100 -0.001 0.000 0.946 73 G HN 0.092 nan 8.290 nan 0.000 0.710 74 K N 0.445 120.841 120.400 -0.007 0.000 2.262 74 K HA 0.089 4.432 4.320 0.039 0.000 0.200 74 K C 0.801 177.400 176.600 -0.001 0.000 1.049 74 K CA 0.220 56.504 56.287 -0.005 0.000 0.979 74 K CB 0.546 33.042 32.500 -0.008 0.000 0.773 74 K HN 0.525 nan 8.250 nan 0.000 0.474 75 E N 1.825 122.011 120.200 -0.024 0.000 2.324 75 E HA 0.082 4.455 4.350 0.039 0.000 0.271 75 E C -0.738 175.878 176.600 0.027 0.000 1.028 75 E CA 0.087 56.450 56.400 -0.062 0.000 0.890 75 E CB 0.589 30.163 29.700 -0.210 0.000 1.004 75 E HN 0.134 nan 8.360 nan 0.000 0.431 76 L N 6.801 128.079 121.223 0.091 0.000 2.283 76 L HA 0.334 4.697 4.340 0.039 0.000 0.281 76 L C -0.049 176.995 176.870 0.290 0.000 1.033 76 L CA -0.546 54.389 54.840 0.159 0.000 0.848 76 L CB 0.256 42.441 42.059 0.211 0.000 1.226 76 L HN 0.542 nan 8.230 nan 0.000 0.429 77 H N 3.269 122.343 119.070 0.006 0.000 2.932 77 H HA 0.572 5.151 4.556 0.039 0.000 0.307 77 H C -1.692 173.637 175.328 0.000 0.000 1.391 77 H CA -1.207 54.874 56.048 0.055 0.000 1.130 77 H CB 1.495 31.310 29.762 0.089 0.000 1.836 77 H HN 0.337 nan 8.280 nan 0.000 0.522 78 I N 1.377 121.853 120.570 -0.157 0.000 2.466 78 I HA 0.328 4.521 4.170 0.039 0.000 0.289 78 I C -0.685 175.306 176.117 -0.210 0.000 1.026 78 I CA -0.465 60.705 61.300 -0.218 0.000 1.078 78 I CB 1.835 39.788 38.000 -0.079 0.000 1.249 78 I HN 0.444 nan 8.210 nan 0.000 0.429 79 N N 6.642 125.185 118.700 -0.263 0.000 2.321 79 N HA 0.630 5.393 4.740 0.039 0.000 0.299 79 N C -1.359 174.013 175.510 -0.229 0.000 1.048 79 N CA -0.746 52.184 53.050 -0.201 0.000 0.836 79 N CB 2.165 40.443 38.487 -0.348 0.000 1.269 79 N HN 0.343 nan 8.380 nan 0.000 0.486 80 L N 3.464 124.597 121.223 -0.150 0.000 2.298 80 L HA 0.545 4.908 4.340 0.039 0.000 0.284 80 L C -0.711 176.052 176.870 -0.178 0.000 1.013 80 L CA -0.504 54.261 54.840 -0.126 0.000 0.824 80 L CB 0.909 42.952 42.059 -0.027 0.000 1.221 80 L HN 0.447 nan 8.230 nan 0.000 0.418 81 I N 5.543 125.970 120.570 -0.237 0.000 2.437 81 I HA 0.336 4.529 4.170 0.039 0.000 0.279 81 I C -2.298 173.772 176.117 -0.078 0.000 1.028 81 I CA -1.788 59.369 61.300 -0.238 0.000 1.142 81 I CB 1.911 39.650 38.000 -0.435 0.000 1.266 81 I HN 0.323 nan 8.210 nan 0.000 0.461 82 P HA 0.201 nan 4.420 nan 0.000 0.282 82 P C -1.068 176.248 177.300 0.027 0.000 1.249 82 P CA -0.496 62.619 63.100 0.025 0.000 0.806 82 P CB 1.418 33.151 31.700 0.055 0.000 0.984 83 N N 2.307 121.016 118.700 0.016 0.000 2.581 83 N HA 0.112 4.875 4.740 0.039 0.000 0.279 83 N C 0.481 176.005 175.510 0.023 0.000 1.124 83 N CA -0.320 52.744 53.050 0.022 0.000 0.833 83 N CB 1.169 39.663 38.487 0.012 0.000 1.338 83 N HN 0.173 nan 8.380 nan 0.000 0.533 84 K N 1.602 122.019 120.400 0.029 0.000 2.103 84 K HA -0.121 4.222 4.320 0.039 0.000 0.204 84 K C 1.530 178.146 176.600 0.027 0.000 1.052 84 K CA 1.392 57.695 56.287 0.026 0.000 0.945 84 K CB 0.295 32.810 32.500 0.024 0.000 0.722 84 K HN 0.616 nan 8.250 nan 0.000 0.443 85 Q N 0.827 120.644 119.800 0.028 0.000 2.077 85 Q HA -0.207 4.156 4.340 0.039 0.000 0.206 85 Q C 0.978 176.999 176.000 0.035 0.000 0.989 85 Q CA 1.732 57.552 55.803 0.030 0.000 0.853 85 Q CB -0.230 28.526 28.738 0.030 0.000 0.907 85 Q HN 0.248 nan 8.270 nan 0.000 0.418 86 D N -0.291 120.131 120.400 0.037 0.000 2.354 86 D HA 0.042 4.705 4.640 0.039 0.000 0.209 86 D C 0.083 176.418 176.300 0.058 0.000 1.015 86 D CA 0.077 54.108 54.000 0.052 0.000 0.867 86 D CB 0.071 40.901 40.800 0.050 0.000 0.933 86 D HN 0.165 nan 8.370 nan 0.000 0.520 87 R N 0.876 121.398 120.500 0.037 0.000 3.336 87 R HA -0.156 4.207 4.340 0.039 0.000 0.260 87 R C -0.845 175.462 176.300 0.010 0.000 1.032 87 R CA 0.923 57.042 56.100 0.032 0.000 0.693 87 R CB -2.166 28.161 30.300 0.045 0.000 1.134 87 R HN 0.355 nan 8.270 nan 0.000 0.433 88 T N -2.022 112.518 114.554 -0.025 0.000 2.908 88 T HA 0.660 5.034 4.350 0.039 0.000 0.290 88 T C -0.383 174.278 174.700 -0.066 0.000 1.034 88 T CA -1.108 60.932 62.100 -0.100 0.000 1.010 88 T CB 2.379 71.139 68.868 -0.181 0.000 1.068 88 T HN 0.170 nan 8.240 nan 0.000 0.481 89 L N 1.783 122.957 121.223 -0.082 0.000 2.349 89 L HA 0.681 5.044 4.340 0.039 0.000 0.278 89 L C -0.657 176.169 176.870 -0.072 0.000 0.996 89 L CA -0.068 54.750 54.840 -0.036 0.000 0.825 89 L CB 2.031 44.118 42.059 0.045 0.000 1.243 89 L HN 0.929 nan 8.230 nan 0.000 0.412 90 T N 6.258 120.760 114.554 -0.087 0.000 2.779 90 T HA 0.602 4.975 4.350 0.039 0.000 0.280 90 T C -0.377 174.256 174.700 -0.112 0.000 0.987 90 T CA -0.048 61.987 62.100 -0.108 0.000 0.966 90 T CB 0.823 69.611 68.868 -0.133 0.000 0.933 90 T HN 0.346 nan 8.240 nan 0.000 0.442 91 I N 3.755 124.273 120.570 -0.086 0.000 2.307 91 I HA 0.339 4.532 4.170 0.039 0.000 0.289 91 I C -0.237 175.813 176.117 -0.112 0.000 1.021 91 I CA -0.440 60.803 61.300 -0.095 0.000 1.224 91 I CB 1.208 39.173 38.000 -0.059 0.000 1.376 91 I HN 0.304 nan 8.210 nan 0.000 0.470 92 V N 5.885 125.703 119.914 -0.160 0.000 2.435 92 V HA 0.550 4.693 4.120 0.039 0.000 0.290 92 V C -0.484 175.496 176.094 -0.189 0.000 1.030 92 V CA -0.568 61.632 62.300 -0.167 0.000 0.881 92 V CB 1.671 33.367 31.823 -0.213 0.000 0.983 92 V HN 0.861 nan 8.190 nan 0.000 0.445 93 D N 1.493 121.803 120.400 -0.151 0.000 2.477 93 D HA 0.522 5.185 4.640 0.039 0.000 0.234 93 D C 0.137 176.370 176.300 -0.111 0.000 1.048 93 D CA -0.459 53.443 54.000 -0.164 0.000 0.959 93 D CB 1.973 42.680 40.800 -0.154 0.000 1.408 93 D HN 0.490 nan 8.370 nan 0.000 0.496 94 T N -1.918 112.590 114.554 -0.078 0.000 3.268 94 T HA 0.540 4.913 4.350 0.039 0.000 0.258 94 T C 0.868 175.530 174.700 -0.063 0.000 0.966 94 T CA -0.507 61.583 62.100 -0.017 0.000 0.952 94 T CB -0.272 68.656 68.868 0.098 0.000 1.132 94 T HN 0.535 nan 8.240 nan 0.000 0.536 95 G N 0.947 109.684 108.800 -0.106 0.000 2.489 95 G HA2 0.439 4.422 3.960 0.039 0.000 0.271 95 G HA3 0.439 4.422 3.960 0.039 0.000 0.271 95 G C 0.823 175.665 174.900 -0.097 0.000 1.427 95 G CA -0.683 44.343 45.100 -0.123 0.000 1.057 95 G HN 0.414 nan 8.290 nan 0.000 0.532 96 I N -0.211 120.304 120.570 -0.092 0.000 2.614 96 I HA 0.185 4.378 4.170 0.039 0.000 0.258 96 I C 1.351 177.399 176.117 -0.115 0.000 1.189 96 I CA 1.633 62.861 61.300 -0.119 0.000 1.462 96 I CB -0.482 37.481 38.000 -0.062 0.000 1.092 96 I HN 0.976 nan 8.210 nan 0.000 0.442 97 G N 0.730 109.514 108.800 -0.028 0.000 2.781 97 G HA2 -0.247 3.737 3.960 0.039 0.000 0.683 97 G HA3 -0.247 3.737 3.960 0.039 0.000 0.683 97 G C -0.523 174.468 174.900 0.152 0.000 1.390 97 G CA -0.330 44.794 45.100 0.040 0.000 0.850 97 G HN 0.196 nan 8.290 nan 0.000 0.557 98 M N 1.240 120.906 119.600 0.109 0.000 2.383 98 M HA 0.500 5.003 4.480 0.039 0.000 0.325 98 M C 1.005 177.334 176.300 0.049 0.000 1.092 98 M CA -0.404 54.918 55.300 0.037 0.000 0.961 98 M CB 2.308 34.857 32.600 -0.086 0.000 1.672 98 M HN 1.052 nan 8.290 nan 0.000 0.438 99 T N -1.463 113.035 114.554 -0.093 0.000 2.788 99 T HA 0.266 4.639 4.350 0.039 0.000 0.280 99 T C 0.962 175.533 174.700 -0.215 0.000 0.984 99 T CA -0.596 61.442 62.100 -0.103 0.000 0.972 99 T CB 1.180 69.918 68.868 -0.216 0.000 1.039 99 T HN 0.786 nan 8.240 nan 0.000 0.530 100 K N 0.201 120.380 120.400 -0.368 0.000 2.103 100 K HA -0.123 4.220 4.320 0.039 0.000 0.207 100 K C 2.475 178.877 176.600 -0.329 0.000 1.048 100 K CA 1.328 57.228 56.287 -0.644 0.000 0.930 100 K CB -0.841 31.244 32.500 -0.693 0.000 0.716 100 K HN 0.732 nan 8.250 nan 0.000 0.444 101 A N 1.681 124.371 122.820 -0.216 0.000 1.877 101 A HA -0.219 4.124 4.320 0.039 0.000 0.216 101 A C 1.681 179.168 177.584 -0.161 0.000 1.186 101 A CA 2.020 53.962 52.037 -0.157 0.000 0.620 101 A CB -0.601 18.329 19.000 -0.116 0.000 0.822 101 A HN 0.358 nan 8.150 nan 0.000 0.443 102 D N 0.143 120.438 120.400 -0.176 0.000 2.106 102 D HA -0.177 4.486 4.640 0.039 0.000 0.191 102 D C 1.969 178.143 176.300 -0.211 0.000 0.997 102 D CA 1.420 55.313 54.000 -0.179 0.000 0.834 102 D CB -0.403 40.287 40.800 -0.183 0.000 0.956 102 D HN 0.464 nan 8.370 nan 0.000 0.448 103 L N 0.122 121.205 121.223 -0.233 0.000 2.046 103 L HA -0.117 4.246 4.340 0.039 0.000 0.208 103 L C 2.537 179.299 176.870 -0.180 0.000 1.077 103 L CA 0.812 55.514 54.840 -0.230 0.000 0.747 103 L CB -0.178 41.794 42.059 -0.145 0.000 0.896 103 L HN 0.010 nan 8.230 nan 0.000 0.432 104 I N -1.341 119.107 120.570 -0.204 0.000 2.703 104 I HA -0.111 4.082 4.170 0.039 0.000 0.259 104 I C 2.004 178.049 176.117 -0.120 0.000 1.151 104 I CA 0.585 61.723 61.300 -0.269 0.000 1.470 104 I CB 0.079 37.806 38.000 -0.454 0.000 1.112 104 I HN 0.283 nan 8.210 nan 0.000 0.437 105 N N -0.505 118.133 118.700 -0.103 0.000 2.804 105 N HA 0.053 4.816 4.740 0.039 0.000 0.250 105 N C 1.359 176.844 175.510 -0.042 0.000 1.024 105 N CA 0.321 53.342 53.050 -0.048 0.000 0.995 105 N CB 0.056 38.514 38.487 -0.048 0.000 1.690 105 N HN 0.038 nan 8.380 nan 0.000 0.515 106 N N 1.886 120.542 118.700 -0.073 0.000 2.106 106 N HA 0.028 4.791 4.740 0.039 0.000 0.188 106 N C 1.961 177.435 175.510 -0.059 0.000 1.029 106 N CA 0.613 53.625 53.050 -0.062 0.000 0.848 106 N CB -0.424 38.016 38.487 -0.078 0.000 1.007 106 N HN 0.231 nan 8.380 nan 0.000 0.423 107 L N 0.328 121.492 121.223 -0.098 0.000 2.012 107 L HA -0.109 4.254 4.340 0.039 0.000 0.210 107 L C 2.437 179.300 176.870 -0.011 0.000 1.073 107 L CA 1.552 56.331 54.840 -0.101 0.000 0.748 107 L CB -1.066 40.862 42.059 -0.218 0.000 0.891 107 L HN 0.234 nan 8.230 nan 0.000 0.431 108 G N -0.704 108.108 108.800 0.020 0.000 2.418 108 G HA2 -0.237 3.746 3.960 0.039 0.000 0.217 108 G HA3 -0.237 3.746 3.960 0.039 0.000 0.217 108 G C 1.566 176.512 174.900 0.078 0.000 1.158 108 G CA 1.265 46.426 45.100 0.101 0.000 0.771 108 G HN 0.297 nan 8.290 nan 0.000 0.545 109 T N 1.759 116.340 114.554 0.045 0.000 2.684 109 T HA -0.108 4.265 4.350 0.039 0.000 0.267 109 T C 2.321 177.041 174.700 0.033 0.000 1.036 109 T CA 1.071 63.192 62.100 0.035 0.000 1.148 109 T CB -0.092 68.786 68.868 0.017 0.000 0.863 109 T HN 0.100 nan 8.240 nan 0.000 0.436 110 I N 1.560 122.144 120.570 0.023 0.000 2.315 110 I HA -0.022 4.171 4.170 0.039 0.000 0.248 110 I C 2.881 179.029 176.117 0.052 0.000 1.117 110 I CA 0.835 62.150 61.300 0.025 0.000 1.404 110 I CB -1.625 36.377 38.000 0.004 0.000 1.071 110 I HN 0.186 nan 8.210 nan 0.000 0.419 111 A N 0.469 123.334 122.820 0.074 0.000 2.015 111 A HA -0.188 4.155 4.320 0.039 0.000 0.219 111 A C 2.377 180.014 177.584 0.088 0.000 1.163 111 A CA 1.109 53.217 52.037 0.117 0.000 0.646 111 A CB -0.463 18.659 19.000 0.204 0.000 0.806 111 A HN 0.276 nan 8.150 nan 0.000 0.448 112 K N 0.496 120.937 120.400 0.068 0.000 2.034 112 K HA -0.208 4.135 4.320 0.039 0.000 0.214 112 K C 2.391 179.023 176.600 0.052 0.000 1.051 112 K CA 2.085 58.402 56.287 0.051 0.000 0.931 112 K CB -0.254 32.275 32.500 0.047 0.000 0.715 112 K HN 0.674 nan 8.250 nan 0.000 0.446 113 S N -0.366 115.370 115.700 0.060 0.000 2.368 113 S HA -0.103 4.391 4.470 0.039 0.000 0.225 113 S C 2.217 176.881 174.600 0.106 0.000 1.030 113 S CA 1.176 59.419 58.200 0.070 0.000 0.999 113 S CB -0.903 62.336 63.200 0.064 0.000 0.844 113 S HN 0.462 nan 8.310 nan 0.000 0.459 114 G N 1.590 110.466 108.800 0.126 0.000 2.418 114 G HA2 -0.152 3.831 3.960 0.039 0.000 0.217 114 G HA3 -0.152 3.831 3.960 0.039 0.000 0.217 114 G C 1.472 176.482 174.900 0.184 0.000 1.158 114 G CA 1.444 46.662 45.100 0.197 0.000 0.771 114 G HN 0.516 nan 8.290 nan 0.000 0.545 115 T N 0.394 115.018 114.554 0.117 0.000 2.652 115 T HA -0.130 4.243 4.350 0.039 0.000 0.267 115 T C 2.219 176.937 174.700 0.030 0.000 1.039 115 T CA 1.621 63.767 62.100 0.076 0.000 1.153 115 T CB -0.198 68.675 68.868 0.007 0.000 0.863 115 T HN 0.355 nan 8.240 nan 0.000 0.428 116 K N 0.909 121.322 120.400 0.021 0.000 2.009 116 K HA -0.125 4.218 4.320 0.039 0.000 0.210 116 K C 2.563 179.158 176.600 -0.010 0.000 1.049 116 K CA 1.465 57.749 56.287 -0.004 0.000 0.929 116 K CB -0.426 32.083 32.500 0.015 0.000 0.714 116 K HN 0.277 nan 8.250 nan 0.000 0.440 117 A N 0.859 123.716 122.820 0.063 0.000 1.917 117 A HA -0.209 4.134 4.320 0.039 0.000 0.219 117 A C 2.021 179.520 177.584 -0.142 0.000 1.182 117 A CA 1.630 53.739 52.037 0.120 0.000 0.633 117 A CB -0.856 18.363 19.000 0.365 0.000 0.819 117 A HN 0.547 nan 8.150 nan 0.000 0.448 118 F N 0.025 119.599 119.950 -0.626 0.000 2.113 118 F HA -0.086 4.461 4.527 0.034 0.000 0.297 118 F C 2.261 177.701 175.800 -0.600 0.000 1.103 118 F CA 1.723 58.977 58.000 -1.245 0.000 1.248 118 F CB -0.504 37.964 39.000 -0.886 0.000 0.999 118 F HN 0.163 nan 8.300 nan 0.000 0.475 119 M N -0.106 119.239 119.600 -0.425 0.000 2.175 119 M HA -0.189 4.314 4.480 0.039 0.000 0.264 119 M C 2.039 178.153 176.300 -0.310 0.000 1.063 119 M CA 1.718 56.767 55.300 -0.419 0.000 1.119 119 M CB -0.422 32.032 32.600 -0.245 0.000 1.377 119 M HN 0.173 nan 8.290 nan 0.000 0.415 120 E N 0.416 120.492 120.200 -0.206 0.000 2.031 120 E HA -0.170 4.203 4.350 0.039 0.000 0.193 120 E C 2.120 178.648 176.600 -0.121 0.000 0.994 120 E CA 1.294 57.621 56.400 -0.122 0.000 0.800 120 E CB -0.261 29.411 29.700 -0.046 0.000 0.752 120 E HN 0.505 nan 8.360 nan 0.000 0.447 121 A N 1.610 124.355 122.820 -0.125 0.000 1.927 121 A HA -0.219 4.124 4.320 0.039 0.000 0.220 121 A C 2.203 179.718 177.584 -0.115 0.000 1.185 121 A CA 1.374 53.386 52.037 -0.042 0.000 0.639 121 A CB -0.945 18.097 19.000 0.070 0.000 0.820 121 A HN 0.191 nan 8.150 nan 0.000 0.451 122 L N -0.988 120.056 121.223 -0.299 0.000 2.450 122 L HA -0.174 4.189 4.340 0.039 0.000 0.225 122 L C 0.284 177.056 176.870 -0.163 0.000 1.145 122 L CA 0.718 55.377 54.840 -0.300 0.000 0.801 122 L CB -0.430 41.321 42.059 -0.514 0.000 0.924 122 L HN 0.579 nan 8.230 nan 0.000 0.447 123 Q N -1.443 118.286 119.800 -0.120 0.000 2.310 123 Q HA 0.645 5.008 4.340 0.039 0.000 0.270 123 Q C 0.197 176.177 176.000 -0.033 0.000 1.025 123 Q CA 0.234 55.998 55.803 -0.065 0.000 0.772 123 Q CB 2.149 30.848 28.738 -0.066 0.000 1.253 123 Q HN 0.073 nan 8.270 nan 0.000 0.450 124 A N 1.966 124.779 122.820 -0.012 0.000 3.719 124 A HA 0.154 4.497 4.320 0.039 0.000 0.194 124 A C 1.106 178.701 177.584 0.018 0.000 0.910 124 A CA 0.356 52.399 52.037 0.009 0.000 2.063 124 A CB -1.669 17.343 19.000 0.021 0.000 0.586 124 A HN 1.795 nan 8.150 nan 0.000 0.634 125 G N -0.909 107.893 108.800 0.004 0.000 2.142 125 G HA2 0.287 4.270 3.960 0.039 0.000 0.225 125 G HA3 0.287 4.270 3.960 0.039 0.000 0.225 125 G C 0.933 175.855 174.900 0.036 0.000 1.015 125 G CA 1.034 46.143 45.100 0.015 0.000 0.716 125 G HN 2.394 nan 8.290 nan 0.000 0.508 126 A N -0.040 122.802 122.820 0.037 0.000 2.386 126 A HA 0.573 4.916 4.320 0.039 0.000 0.246 126 A C 0.667 178.279 177.584 0.047 0.000 1.089 126 A CA 0.692 52.779 52.037 0.083 0.000 0.790 126 A CB 0.360 19.445 19.000 0.142 0.000 1.042 126 A HN 1.038 nan 8.150 nan 0.000 0.497 127 D N -0.936 119.526 120.400 0.102 0.000 2.533 127 D HA 0.333 4.996 4.640 0.039 0.000 0.247 127 D C 0.577 176.905 176.300 0.047 0.000 1.056 127 D CA -0.602 53.426 54.000 0.046 0.000 1.054 127 D CB 0.976 41.855 40.800 0.132 0.000 1.400 127 D HN 0.248 nan 8.370 nan 0.000 0.533 128 I N 0.659 121.075 120.570 -0.258 0.000 2.335 128 I HA -0.279 3.914 4.170 0.039 0.000 0.251 128 I C 2.486 178.584 176.117 -0.032 0.000 1.129 128 I CA 1.696 62.869 61.300 -0.212 0.000 1.402 128 I CB -0.259 37.239 38.000 -0.838 0.000 1.069 128 I HN 0.482 nan 8.210 nan 0.000 0.424 129 S N 0.391 116.096 115.700 0.009 0.000 2.469 129 S HA -0.147 4.346 4.470 0.039 0.000 0.238 129 S C 1.716 176.354 174.600 0.063 0.000 0.998 129 S CA 0.918 59.172 58.200 0.090 0.000 0.957 129 S CB -0.524 62.777 63.200 0.169 0.000 0.764 129 S HN 0.465 nan 8.310 nan 0.000 0.514 130 M N 0.614 120.298 119.600 0.140 0.000 2.563 130 M HA 0.373 4.876 4.480 0.039 0.000 0.231 130 M C 1.695 178.044 176.300 0.082 0.000 1.136 130 M CA 0.099 55.503 55.300 0.173 0.000 1.026 130 M CB -0.306 32.489 32.600 0.325 0.000 1.597 130 M HN 0.329 nan 8.290 nan 0.000 0.495 131 I N 0.619 121.037 120.570 -0.254 0.000 2.248 131 I HA -0.236 3.957 4.170 0.039 0.000 0.248 131 I C 2.107 178.050 176.117 -0.290 0.000 1.107 131 I CA 1.599 62.408 61.300 -0.818 0.000 1.373 131 I CB -0.097 37.474 38.000 -0.715 0.000 1.055 131 I HN 0.377 nan 8.210 nan 0.000 0.418 132 G N -0.233 108.476 108.800 -0.151 0.000 2.443 132 G HA2 -0.239 3.745 3.960 0.039 0.000 0.219 132 G HA3 -0.239 3.745 3.960 0.039 0.000 0.219 132 G C 1.394 176.226 174.900 -0.115 0.000 1.131 132 G CA 0.325 45.362 45.100 -0.104 0.000 0.775 132 G HN 0.540 nan 8.290 nan 0.000 0.547 133 Q N -0.702 118.996 119.800 -0.169 0.000 2.508 133 Q HA 0.010 4.373 4.340 0.039 0.000 0.214 133 Q C 0.927 176.565 176.000 -0.603 0.000 0.979 133 Q CA 0.558 56.134 55.803 -0.378 0.000 0.911 133 Q CB -0.113 28.330 28.738 -0.492 0.000 0.969 133 Q HN 0.665 nan 8.270 nan 0.000 0.504 134 F N -1.175 118.699 119.950 -0.127 0.000 2.661 134 F HA 0.327 4.876 4.527 0.035 0.000 0.306 134 F C 1.304 177.065 175.800 -0.065 0.000 1.094 134 F CA 0.076 58.028 58.000 -0.080 0.000 1.254 134 F CB 0.949 39.903 39.000 -0.077 0.000 1.040 134 F HN 0.030 nan 8.300 nan 0.000 0.562 135 G N 1.170 109.987 108.800 0.028 0.000 2.160 135 G HA2 -0.267 3.716 3.960 0.039 0.000 0.251 135 G HA3 -0.267 3.716 3.960 0.039 0.000 0.251 135 G C 0.437 175.364 174.900 0.045 0.000 1.008 135 G CA 0.563 45.669 45.100 0.010 0.000 0.724 135 G HN 0.626 nan 8.290 nan 0.000 0.514 136 V N -3.043 116.904 119.914 0.056 0.000 2.991 136 V HA 0.682 4.826 4.120 0.039 0.000 0.355 136 V C 1.884 178.027 176.094 0.083 0.000 1.384 136 V CA 0.909 63.295 62.300 0.143 0.000 1.171 136 V CB 0.055 32.035 31.823 0.262 0.000 1.190 136 V HN 0.765 nan 8.190 nan 0.000 0.540 137 G N 0.775 109.563 108.800 -0.020 0.000 2.462 137 G HA2 -0.299 3.684 3.960 0.039 0.000 0.220 137 G HA3 -0.299 3.684 3.960 0.039 0.000 0.220 137 G C 1.138 176.004 174.900 -0.057 0.000 1.121 137 G CA 1.278 46.343 45.100 -0.058 0.000 0.758 137 G HN 0.610 nan 8.290 nan 0.000 0.559 138 F N 1.111 120.915 119.950 -0.243 0.000 2.115 138 F HA -0.210 4.340 4.527 0.038 0.000 0.300 138 F C 2.209 177.845 175.800 -0.274 0.000 1.092 138 F CA 1.405 59.192 58.000 -0.355 0.000 1.245 138 F CB -0.239 38.395 39.000 -0.610 0.000 0.995 138 F HN 0.248 nan 8.300 nan 0.000 0.481 139 Y N 0.295 120.583 120.300 -0.020 0.000 2.571 139 Y HA -0.070 4.502 4.550 0.037 0.000 0.294 139 Y C 2.744 178.641 175.900 -0.006 0.000 1.141 139 Y CA 0.766 58.865 58.100 -0.001 0.000 1.308 139 Y CB -1.288 37.215 38.460 0.072 0.000 1.002 139 Y HN 0.221 nan 8.280 nan 0.000 0.551 140 S N -0.215 115.498 115.700 0.023 0.000 2.500 140 S HA -0.163 4.330 4.470 0.039 0.000 0.239 140 S C 2.202 176.766 174.600 -0.060 0.000 0.989 140 S CA 0.569 58.778 58.200 0.016 0.000 0.951 140 S CB -0.533 62.669 63.200 0.004 0.000 0.759 140 S HN 0.390 nan 8.310 nan 0.000 0.523 141 A N 0.733 123.404 122.820 -0.249 0.000 2.024 141 A HA -0.042 4.301 4.320 0.039 0.000 0.220 141 A C 1.702 178.985 177.584 -0.501 0.000 1.164 141 A CA 1.257 53.019 52.037 -0.459 0.000 0.643 141 A CB -1.068 17.467 19.000 -0.775 0.000 0.806 141 A HN 0.681 nan 8.150 nan 0.000 0.451 142 Y N -0.313 119.885 120.300 -0.170 0.000 2.578 142 Y HA 0.138 4.710 4.550 0.037 0.000 0.297 142 Y C 1.783 177.633 175.900 -0.084 0.000 1.176 142 Y CA 0.275 58.318 58.100 -0.094 0.000 1.315 142 Y CB -0.283 38.163 38.460 -0.023 0.000 1.031 142 Y HN 0.216 nan 8.280 nan 0.000 0.524 143 L N -0.869 120.335 121.223 -0.033 0.000 2.156 143 L HA -0.116 4.247 4.340 0.039 0.000 0.208 143 L C 1.942 178.742 176.870 -0.118 0.000 1.095 143 L CA 1.211 56.034 54.840 -0.028 0.000 0.770 143 L CB -0.225 41.838 42.059 0.007 0.000 0.914 143 L HN 0.277 nan 8.230 nan 0.000 0.439 144 V N -5.142 114.584 119.914 -0.313 0.000 3.548 144 V HA 0.497 4.641 4.120 0.039 0.000 0.279 144 V C 0.607 176.516 176.094 -0.308 0.000 1.446 144 V CA -0.015 62.060 62.300 -0.374 0.000 1.023 144 V CB 0.183 31.525 31.823 -0.801 0.000 0.820 144 V HN 0.086 nan 8.190 nan 0.000 0.438 145 A N 1.411 124.034 122.820 -0.328 0.000 2.330 145 A HA 0.675 5.018 4.320 0.039 0.000 0.327 145 A C 0.903 178.419 177.584 -0.114 0.000 1.155 145 A CA 0.138 52.020 52.037 -0.258 0.000 0.803 145 A CB 1.238 20.000 19.000 -0.396 0.000 1.208 145 A HN 0.523 nan 8.150 nan 0.000 0.477 146 E N 1.621 121.821 120.200 -0.001 0.000 2.216 146 E HA 0.016 4.389 4.350 0.039 0.000 0.192 146 E C 0.416 177.108 176.600 0.153 0.000 0.988 146 E CA 0.826 57.279 56.400 0.088 0.000 0.834 146 E CB 0.156 29.897 29.700 0.068 0.000 0.772 146 E HN 0.469 nan 8.360 nan 0.000 0.479 147 K N 0.637 121.111 120.400 0.123 0.000 2.525 147 K HA 0.388 4.731 4.320 0.039 0.000 0.254 147 K C -1.902 174.834 176.600 0.227 0.000 0.934 147 K CA -0.694 55.707 56.287 0.190 0.000 0.802 147 K CB 2.618 35.143 32.500 0.040 0.000 1.295 147 K HN -0.045 nan 8.250 nan 0.000 0.433 148 V N 2.699 122.780 119.914 0.278 0.000 2.495 148 V HA 0.481 4.624 4.120 0.039 0.000 0.298 148 V C -0.667 175.725 176.094 0.497 0.000 1.031 148 V CA -0.655 61.823 62.300 0.296 0.000 0.871 148 V CB 1.923 33.847 31.823 0.169 0.000 0.988 148 V HN 0.870 nan 8.190 nan 0.000 0.432 149 T N 3.953 118.757 114.554 0.416 0.000 2.807 149 T HA 0.640 5.013 4.350 0.039 0.000 0.279 149 T C -0.572 174.345 174.700 0.362 0.000 0.993 149 T CA -0.445 61.906 62.100 0.419 0.000 0.970 149 T CB 1.730 70.814 68.868 0.360 0.000 0.950 149 T HN 0.354 nan 8.240 nan 0.000 0.441 150 V N 4.924 125.095 119.914 0.428 0.000 2.407 150 V HA 0.453 4.596 4.120 0.039 0.000 0.291 150 V C -0.620 175.601 176.094 0.211 0.000 1.018 150 V CA -0.917 61.530 62.300 0.245 0.000 0.842 150 V CB 1.436 33.313 31.823 0.090 0.000 0.996 150 V HN 0.736 nan 8.190 nan 0.000 0.426 151 I N 3.897 124.546 120.570 0.131 0.000 2.354 151 I HA 0.624 4.817 4.170 0.039 0.000 0.292 151 I C 0.187 176.351 176.117 0.078 0.000 0.989 151 I CA 0.091 61.461 61.300 0.115 0.000 1.188 151 I CB 1.451 39.500 38.000 0.082 0.000 1.342 151 I HN 0.654 nan 8.210 nan 0.000 0.457 152 T N 5.424 120.039 114.554 0.102 0.000 2.923 152 T HA 0.582 4.955 4.350 0.039 0.000 0.311 152 T C -1.229 173.537 174.700 0.110 0.000 1.183 152 T CA -0.654 61.493 62.100 0.078 0.000 1.020 152 T CB 1.826 70.723 68.868 0.049 0.000 1.165 152 T HN 0.599 nan 8.240 nan 0.000 0.482 153 K N 2.597 123.047 120.400 0.083 0.000 2.601 153 K HA 0.426 4.769 4.320 0.039 0.000 0.249 153 K C -1.528 175.134 176.600 0.104 0.000 0.966 153 K CA -0.718 55.622 56.287 0.089 0.000 0.827 153 K CB 0.808 33.328 32.500 0.035 0.000 1.178 153 K HN 0.701 nan 8.250 nan 0.000 0.437 154 H N 3.587 122.687 119.070 0.050 0.000 2.479 154 H HA 0.315 4.894 4.556 0.038 0.000 0.335 154 H C 0.223 175.570 175.328 0.031 0.000 1.142 154 H CA -0.222 55.846 56.048 0.034 0.000 1.234 154 H CB 1.536 31.323 29.762 0.041 0.000 1.503 154 H HN 0.694 nan 8.280 nan 0.000 0.510 155 N N 2.188 120.843 118.700 -0.074 0.000 2.132 155 N HA -0.167 4.597 4.740 0.039 0.000 0.191 155 N C 0.512 176.117 175.510 0.158 0.000 1.015 155 N CA 1.303 54.366 53.050 0.022 0.000 0.864 155 N CB 0.065 38.513 38.487 -0.065 0.000 1.006 155 N HN 0.621 nan 8.380 nan 0.000 0.430 156 D N -0.202 120.419 120.400 0.369 0.000 2.340 156 D HA 0.053 4.716 4.640 0.039 0.000 0.220 156 D C 0.031 176.416 176.300 0.143 0.000 1.039 156 D CA 0.540 54.667 54.000 0.211 0.000 0.866 156 D CB 0.296 41.202 40.800 0.178 0.000 0.913 156 D HN 0.204 nan 8.370 nan 0.000 0.523 157 D N -0.546 119.955 120.400 0.168 0.000 2.652 157 D HA 0.176 4.839 4.640 0.039 0.000 0.285 157 D C -0.267 176.086 176.300 0.087 0.000 1.173 157 D CA -0.457 53.637 54.000 0.156 0.000 0.981 157 D CB 1.824 42.766 40.800 0.237 0.000 1.440 157 D HN -0.345 nan 8.370 nan 0.000 0.485 158 E N 0.265 120.462 120.200 -0.004 0.000 2.351 158 E HA 0.146 4.519 4.350 0.039 0.000 0.255 158 E C -0.334 176.034 176.600 -0.386 0.000 1.188 158 E CA -0.292 55.969 56.400 -0.231 0.000 0.940 158 E CB 0.523 30.002 29.700 -0.370 0.000 1.094 158 E HN 0.318 nan 8.360 nan 0.000 0.474 159 Q N 0.633 120.227 119.800 -0.343 0.000 2.286 159 Q HA 0.200 4.563 4.340 0.039 0.000 0.257 159 Q C -1.344 174.411 176.000 -0.409 0.000 0.941 159 Q CA -0.026 55.636 55.803 -0.234 0.000 0.912 159 Q CB 0.386 29.064 28.738 -0.099 0.000 1.192 159 Q HN 0.322 nan 8.270 nan 0.000 0.410 160 Y N 0.617 120.958 120.300 0.067 0.000 2.524 160 Y HA 0.673 5.246 4.550 0.038 0.000 0.344 160 Y C -0.346 175.622 175.900 0.115 0.000 1.012 160 Y CA -1.035 57.120 58.100 0.091 0.000 1.068 160 Y CB 2.187 40.706 38.460 0.098 0.000 1.249 160 Y HN 0.648 nan 8.280 nan 0.000 0.468 161 A N 1.908 124.921 122.820 0.321 0.000 2.319 161 A HA 0.512 4.855 4.320 0.039 0.000 0.310 161 A C -1.808 175.981 177.584 0.342 0.000 1.152 161 A CA -0.545 51.657 52.037 0.276 0.000 0.783 161 A CB 0.244 19.361 19.000 0.195 0.000 1.184 161 A HN 0.852 nan 8.150 nan 0.000 0.474 162 W N 2.159 123.552 121.300 0.155 0.000 2.496 162 W HA 0.669 5.353 4.660 0.039 0.000 0.327 162 W C -0.227 176.412 176.519 0.200 0.000 1.086 162 W CA -0.147 57.295 57.345 0.162 0.000 1.222 162 W CB 0.966 30.456 29.460 0.050 0.000 1.304 162 W HN 0.721 nan 8.180 nan 0.000 0.547 163 E N 3.244 123.312 120.200 -0.221 0.000 2.352 163 E HA 0.440 4.813 4.350 0.039 0.000 0.280 163 E C -1.788 174.505 176.600 -0.512 0.000 0.930 163 E CA -0.654 55.645 56.400 -0.169 0.000 0.765 163 E CB 2.258 31.973 29.700 0.024 0.000 1.219 163 E HN 0.247 nan 8.360 nan 0.000 0.434 164 S N 1.105 116.697 115.700 -0.180 0.000 2.543 164 S HA 0.297 4.790 4.470 0.039 0.000 0.273 164 S C -0.897 173.900 174.600 0.328 0.000 1.152 164 S CA -0.508 57.723 58.200 0.052 0.000 0.910 164 S CB 1.599 64.900 63.200 0.169 0.000 1.105 164 S HN 0.312 nan 8.310 nan 0.000 0.465 165 S N 2.942 118.784 115.700 0.235 0.000 2.573 165 S HA 0.616 5.109 4.470 0.039 0.000 0.244 165 S C 0.864 175.584 174.600 0.201 0.000 0.984 165 S CA 0.261 58.615 58.200 0.255 0.000 1.001 165 S CB -0.400 62.879 63.200 0.131 0.000 0.788 165 S HN 1.534 nan 8.310 nan 0.000 0.456 166 A N 1.152 124.067 122.820 0.159 0.000 5.821 166 A HA 0.082 4.425 4.320 0.039 0.000 0.282 166 A C 1.430 179.075 177.584 0.102 0.000 2.032 166 A CA 0.616 52.658 52.037 0.007 0.000 0.715 166 A CB -1.829 17.050 19.000 -0.202 0.000 1.178 166 A HN 1.759 nan 8.150 nan 0.000 0.370 167 G N -2.218 106.608 108.800 0.043 0.000 2.166 167 G HA2 0.323 4.306 3.960 0.039 0.000 0.260 167 G HA3 0.323 4.306 3.960 0.039 0.000 0.260 167 G C 1.345 176.302 174.900 0.095 0.000 0.986 167 G CA 1.118 46.252 45.100 0.055 0.000 0.683 167 G HN 3.199 nan 8.290 nan 0.000 0.527 168 G N -2.236 106.676 108.800 0.187 0.000 2.179 168 G HA2 0.235 4.218 3.960 0.039 0.000 0.220 168 G HA3 0.235 4.218 3.960 0.039 0.000 0.220 168 G C 0.465 175.574 174.900 0.348 0.000 0.990 168 G CA 1.242 46.503 45.100 0.268 0.000 0.646 168 G HN 2.538 nan 8.290 nan 0.000 0.517 169 S N -0.467 115.396 115.700 0.271 0.000 2.595 169 S HA 0.919 5.412 4.470 0.039 0.000 0.281 169 S C -0.662 173.888 174.600 -0.083 0.000 1.117 169 S CA -0.309 57.874 58.200 -0.029 0.000 0.873 169 S CB 2.597 65.738 63.200 -0.099 0.000 1.108 169 S HN 1.689 nan 8.310 nan 0.000 0.477 170 F N -0.933 118.733 119.950 -0.472 0.000 2.629 170 F HA 0.902 5.453 4.527 0.040 0.000 0.316 170 F C -0.450 175.158 175.800 -0.321 0.000 1.081 170 F CA -0.727 56.939 58.000 -0.557 0.000 0.954 170 F CB 1.337 39.733 39.000 -1.007 0.000 1.337 170 F HN 0.801 nan 8.300 nan 0.000 0.474 171 T N -0.506 113.958 114.554 -0.150 0.000 2.932 171 T HA 0.836 5.209 4.350 0.039 0.000 0.289 171 T C -1.322 173.458 174.700 0.133 0.000 1.039 171 T CA -0.837 61.247 62.100 -0.028 0.000 1.024 171 T CB 1.733 70.569 68.868 -0.054 0.000 1.090 171 T HN 0.738 nan 8.240 nan 0.000 0.496 172 V N 2.084 122.165 119.914 0.278 0.000 2.709 172 V HA 0.784 4.927 4.120 0.039 0.000 0.308 172 V C -0.329 175.921 176.094 0.260 0.000 1.062 172 V CA -1.050 61.435 62.300 0.310 0.000 0.901 172 V CB 1.896 33.930 31.823 0.351 0.000 1.003 172 V HN 1.179 nan 8.190 nan 0.000 0.425 173 R N 0.996 121.654 120.500 0.263 0.000 2.740 173 R HA 0.684 5.047 4.340 0.039 0.000 0.273 173 R C -0.505 175.966 176.300 0.286 0.000 0.998 173 R CA -0.642 55.594 56.100 0.226 0.000 0.900 173 R CB 1.758 32.139 30.300 0.134 0.000 1.223 173 R HN 0.657 nan 8.270 nan 0.000 0.466 174 T N -0.852 113.827 114.554 0.209 0.000 2.916 174 T HA 0.034 4.407 4.350 0.039 0.000 0.303 174 T C -0.076 174.637 174.700 0.020 0.000 1.025 174 T CA -0.390 61.730 62.100 0.033 0.000 1.142 174 T CB 0.790 69.628 68.868 -0.050 0.000 0.947 174 T HN 0.598 nan 8.240 nan 0.000 0.544 175 D N 1.926 122.309 120.400 -0.028 0.000 2.295 175 D HA 0.254 4.917 4.640 0.039 0.000 0.248 175 D C 1.344 177.638 176.300 -0.011 0.000 1.154 175 D CA -0.403 53.604 54.000 0.012 0.000 0.857 175 D CB 1.087 41.905 40.800 0.029 0.000 1.117 175 D HN 0.696 nan 8.370 nan 0.000 0.468 176 T N 0.506 115.065 114.554 0.009 0.000 3.107 176 T HA 0.290 4.663 4.350 0.039 0.000 0.249 176 T C 1.216 175.923 174.700 0.012 0.000 1.096 176 T CA -0.260 61.843 62.100 0.005 0.000 1.012 176 T CB 0.005 68.879 68.868 0.010 0.000 0.977 176 T HN 0.297 nan 8.240 nan 0.000 0.527 177 G N 1.260 110.072 108.800 0.020 0.000 2.590 177 G HA2 0.276 4.259 3.960 0.039 0.000 0.276 177 G HA3 0.276 4.259 3.960 0.039 0.000 0.276 177 G C -0.288 174.622 174.900 0.016 0.000 1.337 177 G CA -0.718 44.396 45.100 0.023 0.000 1.030 177 G HN 0.523 nan 8.290 nan 0.000 0.534 178 E N 0.340 120.552 120.200 0.020 0.000 2.480 178 E HA 0.175 4.549 4.350 0.039 0.000 0.258 178 E C -2.042 174.566 176.600 0.013 0.000 0.984 178 E CA -0.803 55.608 56.400 0.017 0.000 0.930 178 E CB 0.311 30.024 29.700 0.022 0.000 0.936 178 E HN 0.073 nan 8.360 nan 0.000 0.466 179 P HA -0.027 nan 4.420 nan 0.000 0.268 179 P C -0.191 177.115 177.300 0.010 0.000 1.204 179 P CA 0.401 63.503 63.100 0.004 0.000 0.768 179 P CB 0.515 32.216 31.700 0.001 0.000 0.842 180 M N 0.695 120.301 119.600 0.009 0.000 2.313 180 M HA 0.346 4.849 4.480 0.039 0.000 0.273 180 M C 1.080 177.388 176.300 0.014 0.000 1.049 180 M CA 0.496 55.804 55.300 0.014 0.000 1.004 180 M CB 0.151 32.758 32.600 0.012 0.000 1.461 180 M HN 0.483 nan 8.290 nan 0.000 0.514 181 G N 2.313 111.118 108.800 0.009 0.000 5.045 181 G HA2 -0.294 3.689 3.960 0.039 0.000 0.229 181 G HA3 -0.294 3.689 3.960 0.039 0.000 0.229 181 G C 0.156 175.055 174.900 -0.002 0.000 1.440 181 G CA 0.352 45.455 45.100 0.006 0.000 0.936 181 G HN 0.667 nan 8.290 nan 0.000 0.690 182 R N 0.078 120.576 120.500 -0.003 0.000 2.633 182 R HA 0.550 4.913 4.340 0.039 0.000 0.255 182 R C -0.021 176.268 176.300 -0.019 0.000 1.106 182 R CA 0.722 56.810 56.100 -0.019 0.000 0.959 182 R CB 0.780 31.054 30.300 -0.044 0.000 1.259 182 R HN 2.354 nan 8.270 nan 0.000 0.453 183 G N 0.880 109.667 108.800 -0.022 0.000 2.278 183 G HA2 0.068 4.052 3.960 0.039 0.000 0.265 183 G HA3 0.068 4.052 3.960 0.039 0.000 0.265 183 G C -1.561 173.325 174.900 -0.024 0.000 1.329 183 G CA -0.410 44.669 45.100 -0.034 0.000 1.017 183 G HN 0.555 nan 8.290 nan 0.000 0.472 184 T N 0.858 115.386 114.554 -0.042 0.000 2.952 184 T HA 0.643 5.016 4.350 0.039 0.000 0.305 184 T C -0.803 173.870 174.700 -0.046 0.000 1.064 184 T CA -0.639 61.437 62.100 -0.040 0.000 1.008 184 T CB 1.866 70.695 68.868 -0.066 0.000 1.078 184 T HN 0.613 nan 8.240 nan 0.000 0.459 185 K N 1.846 122.232 120.400 -0.023 0.000 2.376 185 K HA 0.691 5.034 4.320 0.039 0.000 0.257 185 K C -1.147 175.454 176.600 0.001 0.000 0.939 185 K CA -0.832 55.437 56.287 -0.030 0.000 0.809 185 K CB 2.391 34.877 32.500 -0.024 0.000 1.121 185 K HN 0.269 nan 8.250 nan 0.000 0.425 186 V N 5.174 125.085 119.914 -0.005 0.000 2.328 186 V HA 0.350 4.493 4.120 0.039 0.000 0.278 186 V C -0.251 175.835 176.094 -0.013 0.000 1.021 186 V CA -0.716 61.606 62.300 0.037 0.000 0.838 186 V CB 0.834 32.694 31.823 0.062 0.000 0.999 186 V HN 0.647 nan 8.190 nan 0.000 0.447 187 I N 6.260 126.824 120.570 -0.010 0.000 2.304 187 I HA 0.357 4.550 4.170 0.039 0.000 0.291 187 I C -0.313 175.679 176.117 -0.208 0.000 1.018 187 I CA -0.258 60.965 61.300 -0.129 0.000 1.260 187 I CB 1.036 38.949 38.000 -0.144 0.000 1.390 187 I HN 0.347 nan 8.210 nan 0.000 0.475 188 L N 6.480 127.561 121.223 -0.237 0.000 2.255 188 L HA 0.319 4.682 4.340 0.039 0.000 0.289 188 L C 0.081 176.786 176.870 -0.275 0.000 1.046 188 L CA -0.557 54.139 54.840 -0.239 0.000 0.816 188 L CB 0.123 42.034 42.059 -0.247 0.000 1.197 188 L HN 0.524 nan 8.230 nan 0.000 0.427 189 H N 5.491 124.516 119.070 -0.075 0.000 3.004 189 H HA 0.232 4.811 4.556 0.039 0.000 0.267 189 H C 0.026 175.313 175.328 -0.070 0.000 1.165 189 H CA -0.377 55.645 56.048 -0.043 0.000 1.450 189 H CB 0.636 30.394 29.762 -0.007 0.000 1.488 189 H HN 0.441 nan 8.280 nan 0.000 0.478 190 L N 3.073 124.298 121.223 0.004 0.000 2.461 190 L HA 0.060 4.423 4.340 0.039 0.000 0.272 190 L C 1.015 177.887 176.870 0.004 0.000 1.197 190 L CA -0.066 54.752 54.840 -0.035 0.000 0.836 190 L CB 0.578 42.627 42.059 -0.017 0.000 1.105 190 L HN 0.402 nan 8.230 nan 0.000 0.477 191 K N 1.722 122.115 120.400 -0.012 0.000 2.380 191 K HA -0.074 4.269 4.320 0.039 0.000 0.267 191 K C 0.999 177.613 176.600 0.023 0.000 0.990 191 K CA -0.008 56.288 56.287 0.014 0.000 0.946 191 K CB 0.622 33.130 32.500 0.013 0.000 0.937 191 K HN 0.563 nan 8.250 nan 0.000 0.491 192 E N 1.649 121.865 120.200 0.027 0.000 2.130 192 E HA -0.253 4.120 4.350 0.039 0.000 0.196 192 E C 0.737 177.351 176.600 0.022 0.000 0.998 192 E CA 1.938 58.353 56.400 0.025 0.000 0.806 192 E CB 0.129 29.843 29.700 0.024 0.000 0.738 192 E HN 0.623 nan 8.360 nan 0.000 0.459 193 D N -0.663 119.753 120.400 0.026 0.000 2.336 193 D HA -0.058 4.605 4.640 0.039 0.000 0.228 193 D C 0.459 176.775 176.300 0.027 0.000 1.120 193 D CA 0.113 54.127 54.000 0.023 0.000 0.839 193 D CB 0.289 41.107 40.800 0.029 0.000 0.932 193 D HN 0.087 nan 8.370 nan 0.000 0.509 194 Q N 0.094 119.918 119.800 0.039 0.000 2.165 194 Q HA 0.104 4.467 4.340 0.039 0.000 0.245 194 Q C 0.931 176.973 176.000 0.070 0.000 0.841 194 Q CA 0.172 56.029 55.803 0.089 0.000 1.078 194 Q CB 0.703 29.518 28.738 0.129 0.000 1.169 194 Q HN 0.441 nan 8.270 nan 0.000 0.475 195 T N -2.730 111.823 114.554 -0.001 0.000 3.160 195 T HA -0.086 4.287 4.350 0.039 0.000 0.257 195 T C 1.438 176.095 174.700 -0.073 0.000 1.147 195 T CA 0.674 62.769 62.100 -0.008 0.000 1.064 195 T CB 0.015 68.879 68.868 -0.006 0.000 0.949 195 T HN 0.480 nan 8.240 nan 0.000 0.526 196 E N 0.533 120.608 120.200 -0.209 0.000 2.209 196 E HA -0.223 4.150 4.350 0.039 0.000 0.196 196 E C 0.914 177.302 176.600 -0.354 0.000 0.993 196 E CA 0.998 57.201 56.400 -0.329 0.000 0.819 196 E CB -0.738 28.672 29.700 -0.483 0.000 0.745 196 E HN 0.644 nan 8.360 nan 0.000 0.477 197 Y N 0.726 121.063 120.300 0.062 0.000 2.578 197 Y HA 0.161 4.733 4.550 0.036 0.000 0.297 197 Y C 1.658 177.603 175.900 0.075 0.000 1.176 197 Y CA 0.323 58.489 58.100 0.109 0.000 1.315 197 Y CB 0.047 38.625 38.460 0.197 0.000 1.031 197 Y HN 0.039 nan 8.280 nan 0.000 0.524 198 L N -0.656 120.627 121.223 0.101 0.000 2.567 198 L HA 0.107 4.470 4.340 0.039 0.000 0.225 198 L C 0.382 177.280 176.870 0.047 0.000 1.119 198 L CA 0.263 55.146 54.840 0.071 0.000 0.871 198 L CB 0.094 42.179 42.059 0.043 0.000 1.036 198 L HN 0.050 nan 8.230 nan 0.000 0.459 199 E N 0.588 120.802 120.200 0.024 0.000 2.259 199 E HA -0.007 4.366 4.350 0.039 0.000 0.281 199 E C 0.622 177.237 176.600 0.026 0.000 1.027 199 E CA -0.146 56.260 56.400 0.010 0.000 0.838 199 E CB 1.485 31.171 29.700 -0.024 0.000 1.066 199 E HN 0.090 nan 8.360 nan 0.000 0.401 200 E N 4.229 124.445 120.200 0.027 0.000 2.058 200 E HA -0.265 4.108 4.350 0.039 0.000 0.194 200 E C 1.890 178.505 176.600 0.025 0.000 0.997 200 E CA 1.315 57.736 56.400 0.034 0.000 0.801 200 E CB 0.147 29.865 29.700 0.030 0.000 0.746 200 E HN 0.493 nan 8.360 nan 0.000 0.450 201 R N 0.298 120.805 120.500 0.011 0.000 2.148 201 R HA -0.110 4.254 4.340 0.039 0.000 0.227 201 R C 2.196 178.499 176.300 0.005 0.000 1.103 201 R CA 1.275 57.378 56.100 0.004 0.000 0.983 201 R CB -0.371 29.927 30.300 -0.003 0.000 0.874 201 R HN -0.020 nan 8.270 nan 0.000 0.451 202 R N 1.379 121.882 120.500 0.005 0.000 2.073 202 R HA 0.040 4.403 4.340 0.039 0.000 0.229 202 R C 2.196 178.531 176.300 0.058 0.000 1.120 202 R CA 1.215 57.321 56.100 0.009 0.000 0.967 202 R CB -0.369 29.905 30.300 -0.042 0.000 0.862 202 R HN 0.219 nan 8.270 nan 0.000 0.436 203 I N 1.137 121.750 120.570 0.072 0.000 2.179 203 I HA -0.245 3.948 4.170 0.039 0.000 0.242 203 I C 1.964 178.102 176.117 0.035 0.000 1.088 203 I CA 1.521 62.867 61.300 0.078 0.000 1.357 203 I CB -1.033 37.017 38.000 0.083 0.000 1.051 203 I HN 0.227 nan 8.210 nan 0.000 0.409 204 K N 0.561 120.974 120.400 0.023 0.000 2.009 204 K HA -0.249 4.094 4.320 0.039 0.000 0.210 204 K C 2.055 178.647 176.600 -0.013 0.000 1.049 204 K CA 1.773 58.062 56.287 0.003 0.000 0.929 204 K CB -0.274 32.226 32.500 0.001 0.000 0.714 204 K HN 0.386 nan 8.250 nan 0.000 0.440 205 E N 1.154 121.349 120.200 -0.008 0.000 2.070 205 E HA -0.226 4.147 4.350 0.039 0.000 0.197 205 E C 1.990 178.572 176.600 -0.029 0.000 1.004 205 E CA 1.356 57.743 56.400 -0.022 0.000 0.805 205 E CB -0.100 29.593 29.700 -0.011 0.000 0.744 205 E HN 0.273 nan 8.360 nan 0.000 0.451 206 I N 0.482 121.057 120.570 0.009 0.000 2.252 206 I HA -0.232 3.961 4.170 0.039 0.000 0.245 206 I C 2.452 178.564 176.117 -0.009 0.000 1.102 206 I CA 0.587 61.904 61.300 0.029 0.000 1.385 206 I CB -0.129 37.905 38.000 0.056 0.000 1.064 206 I HN 0.056 nan 8.210 nan 0.000 0.414 207 V N 1.044 120.939 119.914 -0.032 0.000 2.307 207 V HA -0.305 3.838 4.120 0.039 0.000 0.245 207 V C 2.546 178.587 176.094 -0.088 0.000 1.045 207 V CA 2.022 64.293 62.300 -0.050 0.000 1.024 207 V CB -0.655 31.145 31.823 -0.039 0.000 0.651 207 V HN 0.414 nan 8.190 nan 0.000 0.449 208 K N 0.096 120.437 120.400 -0.099 0.000 2.063 208 K HA -0.237 4.106 4.320 0.039 0.000 0.208 208 K C 2.325 178.808 176.600 -0.194 0.000 1.048 208 K CA 1.698 57.898 56.287 -0.144 0.000 0.928 208 K CB -0.155 32.279 32.500 -0.111 0.000 0.713 208 K HN 0.281 nan 8.250 nan 0.000 0.442 209 K N -0.855 119.418 120.400 -0.212 0.000 2.062 209 K HA -0.105 4.238 4.320 0.039 0.000 0.205 209 K C 1.492 177.841 176.600 -0.420 0.000 1.051 209 K CA 1.171 57.244 56.287 -0.356 0.000 0.941 209 K CB 0.146 32.349 32.500 -0.496 0.000 0.719 209 K HN 0.379 nan 8.250 nan 0.000 0.440 210 H N -2.079 116.934 119.070 -0.095 0.000 3.058 210 H HA 0.235 4.807 4.556 0.027 0.000 0.258 210 H C 0.361 175.635 175.328 -0.089 0.000 1.015 210 H CA 0.222 56.220 56.048 -0.083 0.000 1.210 210 H CB 1.246 30.955 29.762 -0.088 0.000 1.481 210 H HN -0.032 nan 8.280 nan 0.000 0.492 211 S N 1.769 117.459 115.700 -0.016 0.000 2.941 211 S HA 0.004 4.497 4.470 0.039 0.000 0.251 211 S C 1.764 176.300 174.600 -0.106 0.000 1.029 211 S CA -0.358 57.822 58.200 -0.035 0.000 1.062 211 S CB 0.779 63.962 63.200 -0.028 0.000 0.977 211 S HN 0.394 nan 8.310 nan 0.000 0.552 212 Q N 0.531 120.181 119.800 -0.250 0.000 2.224 212 Q HA 0.008 4.371 4.340 0.039 0.000 0.203 212 Q C 0.142 175.837 176.000 -0.510 0.000 0.970 212 Q CA 1.481 57.000 55.803 -0.474 0.000 0.865 212 Q CB -0.461 27.818 28.738 -0.766 0.000 0.922 212 Q HN 0.558 nan 8.270 nan 0.000 0.445 213 F N 1.182 121.133 119.950 0.001 0.000 2.708 213 F HA 0.375 4.918 4.527 0.028 0.000 0.300 213 F C 0.497 176.295 175.800 -0.003 0.000 1.118 213 F CA -1.543 56.454 58.000 -0.005 0.000 1.307 213 F CB 0.347 39.341 39.000 -0.009 0.000 0.986 213 F HN -0.111 nan 8.300 nan 0.000 0.522 214 I N 0.851 121.500 120.570 0.132 0.000 2.683 214 I HA -0.025 4.168 4.170 0.039 0.000 0.286 214 I C 1.538 177.704 176.117 0.081 0.000 1.175 214 I CA 0.538 61.910 61.300 0.119 0.000 1.429 214 I CB 0.257 38.322 38.000 0.109 0.000 1.371 214 I HN 0.281 nan 8.210 nan 0.000 0.569 215 G N 6.769 115.568 108.800 -0.002 0.000 3.474 215 G HA2 0.182 4.165 3.960 0.039 0.000 0.269 215 G HA3 0.182 4.165 3.960 0.039 0.000 0.269 215 G C -0.337 174.209 174.900 -0.589 0.000 1.339 215 G CA 0.081 45.030 45.100 -0.250 0.000 1.258 215 G HN 0.523 nan 8.290 nan 0.000 0.560 216 Y N -1.225 119.106 120.300 0.053 0.000 2.544 216 Y HA 0.375 4.947 4.550 0.037 0.000 0.342 216 Y C -2.311 173.629 175.900 0.068 0.000 1.062 216 Y CA -2.483 55.653 58.100 0.061 0.000 1.023 216 Y CB 1.937 40.432 38.460 0.059 0.000 1.308 216 Y HN -0.064 nan 8.280 nan 0.000 0.457 217 P HA 0.186 nan 4.420 nan 0.000 0.264 217 P C -0.713 176.692 177.300 0.174 0.000 1.193 217 P CA 0.489 63.693 63.100 0.173 0.000 0.763 217 P CB 0.504 32.313 31.700 0.182 0.000 0.810 218 I N 2.605 123.246 120.570 0.118 0.000 2.355 218 I HA 0.198 4.391 4.170 0.039 0.000 0.288 218 I C 0.083 176.260 176.117 0.100 0.000 0.999 218 I CA -0.281 61.071 61.300 0.086 0.000 1.163 218 I CB 1.441 39.471 38.000 0.050 0.000 1.316 218 I HN 0.141 nan 8.210 nan 0.000 0.454 219 T N 7.118 121.755 114.554 0.139 0.000 2.756 219 T HA 0.326 4.699 4.350 0.039 0.000 0.290 219 T C -0.335 174.514 174.700 0.248 0.000 0.985 219 T CA -0.362 61.856 62.100 0.197 0.000 0.955 219 T CB 1.145 70.186 68.868 0.289 0.000 0.930 219 T HN 0.219 nan 8.240 nan 0.000 0.451 220 L N 5.645 126.979 121.223 0.185 0.000 2.295 220 L HA 0.481 4.844 4.340 0.039 0.000 0.288 220 L C -0.856 176.184 176.870 0.283 0.000 1.079 220 L CA -0.493 54.463 54.840 0.193 0.000 0.830 220 L CB -0.727 41.392 42.059 0.101 0.000 1.200 220 L HN 0.393 nan 8.230 nan 0.000 0.438 221 F N 4.532 124.490 119.950 0.012 0.000 2.506 221 F HA 0.364 4.913 4.527 0.038 0.000 0.351 221 F C 0.760 176.568 175.800 0.014 0.000 1.136 221 F CA -0.173 57.836 58.000 0.015 0.000 1.298 221 F CB 0.697 39.705 39.000 0.014 0.000 1.145 221 F HN 0.411 nan 8.300 nan 0.000 0.593 222 V N -0.840 119.165 119.914 0.152 0.000 3.177 222 V HA 0.622 4.765 4.120 0.039 0.000 0.319 222 V C -0.420 175.731 176.094 0.095 0.000 1.125 222 V CA -1.097 61.261 62.300 0.097 0.000 1.029 222 V CB 1.700 33.549 31.823 0.044 0.000 1.119 222 V HN 0.683 nan 8.190 nan 0.000 0.452 223 E N 0.532 120.773 120.200 0.068 0.000 2.212 223 E HA 0.802 5.175 4.350 0.039 0.000 0.270 223 E C -0.203 176.421 176.600 0.040 0.000 0.956 223 E CA -0.330 56.107 56.400 0.061 0.000 0.825 223 E CB 1.932 31.665 29.700 0.054 0.000 1.167 223 E HN 1.051 nan 8.360 nan 0.000 0.400 224 K N 0.000 120.422 120.400 0.037 0.000 2.780 224 K HA 0.000 4.343 4.320 0.039 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