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 3l4g_1_A DATA FIRST_RESID 183 DATA SEQUENCE TSISKQETEL SPEMISSGSW RDRPFKPYNF LAHGVLPDSG HLHPLLKVRS DATA SEQUENCE QFRQIFLEMG FTEMPTDNFI ESSFWNFDAL FQPQQHPARD QHDTFFLRDP DATA SEQUENCE AEALQLPMDY VQRVKRTHSQ GGYGSQGYKY NWKLDEARKN LLRTHTTSAS DATA SEQUENCE ARALYRLAQK KPFTPVKYFS IDRVFRNETL DATHLAEFHQ IEGVVADHGL DATA SEQUENCE TLGHLMGVLR EFFTKLGITQ LRFKPAYNPY TEPSMEVFSY HQGLKKWVEV DATA SEQUENCE GNSGVFRPEM LLPMGLPENV SVIAWGLSLE RPTMIKYGIN NIRELVGHKV DATA SEQUENCE NLQMVYDSPL CRLDAEPR 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 183 T HA 0.000 nan 4.350 nan 0.000 0.228 183 T C 0.000 174.703 174.700 0.006 0.000 1.109 183 T CA 0.000 62.104 62.100 0.007 0.000 1.349 183 T CB 0.000 68.874 68.868 0.011 0.000 0.612 184 S N -0.101 115.602 115.700 0.006 0.000 2.240 184 S HA 0.326 4.796 4.470 0.000 0.000 0.154 184 S C 1.204 175.806 174.600 0.002 0.000 1.332 184 S CA -0.040 58.162 58.200 0.003 0.000 2.219 184 S CB -0.533 62.669 63.200 0.003 0.000 0.433 184 S HN 0.713 nan 8.310 nan 0.000 0.355 185 I N 2.056 122.628 120.570 0.003 0.000 2.624 185 I HA 0.084 4.254 4.170 0.000 0.000 0.277 185 I C 0.353 176.475 176.117 0.008 0.000 1.011 185 I CA 0.266 61.566 61.300 0.000 0.000 2.219 185 I CB -0.688 37.312 38.000 -0.001 0.000 1.499 185 I HN 0.084 nan 8.210 nan 0.000 0.955 186 S N 2.973 118.678 115.700 0.009 0.000 2.204 186 S HA 0.261 4.731 4.470 0.000 0.000 0.178 186 S C 0.086 174.695 174.600 0.015 0.000 1.493 186 S CA -0.595 57.616 58.200 0.018 0.000 1.266 186 S CB -0.100 63.113 63.200 0.022 0.000 1.232 186 S HN 0.375 nan 8.310 nan 0.000 0.406 187 K N 2.340 122.744 120.400 0.006 0.000 3.122 187 K HA 0.353 4.674 4.320 0.000 0.000 0.193 187 K C 0.219 176.820 176.600 0.002 0.000 1.141 187 K CA -0.357 55.931 56.287 0.002 0.000 0.975 187 K CB -0.077 32.417 32.500 -0.010 0.000 1.173 187 K HN 0.543 nan 8.250 nan 0.000 0.546 188 Q N 0.926 120.745 119.800 0.031 0.000 2.380 188 Q HA -0.111 4.229 4.340 0.000 0.000 0.338 188 Q C -0.275 175.760 176.000 0.059 0.000 1.193 188 Q CA 1.249 57.093 55.803 0.068 0.000 1.023 188 Q CB 0.517 29.322 28.738 0.112 0.000 1.252 188 Q HN 0.467 nan 8.270 nan 0.000 0.422 189 E N -0.233 120.028 120.200 0.102 0.000 2.303 189 E HA 0.332 4.682 4.350 0.000 0.000 0.254 189 E C -0.168 176.593 176.600 0.268 0.000 0.979 189 E CA -0.478 55.983 56.400 0.101 0.000 0.843 189 E CB 1.259 30.889 29.700 -0.116 0.000 1.245 189 E HN 0.716 nan 8.360 nan 0.000 0.413 190 T N -1.737 112.955 114.554 0.230 0.000 2.946 190 T HA 0.207 4.557 4.350 0.000 0.000 0.295 190 T C 0.452 175.302 174.700 0.251 0.000 1.143 190 T CA -0.887 61.330 62.100 0.194 0.000 0.944 190 T CB 0.147 69.081 68.868 0.110 0.000 1.800 190 T HN 0.167 nan 8.240 nan 0.000 0.590 191 E N 0.260 120.530 120.200 0.117 0.000 2.485 191 E HA 0.080 4.430 4.350 0.000 0.000 0.266 191 E C 0.180 176.874 176.600 0.157 0.000 1.090 191 E CA -0.176 56.259 56.400 0.057 0.000 0.987 191 E CB 0.033 29.738 29.700 0.009 0.000 0.974 191 E HN 0.489 nan 8.360 nan 0.000 0.455 192 L N 1.141 122.415 121.223 0.085 0.000 2.461 192 L HA 0.001 4.341 4.340 0.000 0.000 0.259 192 L C 0.430 177.390 176.870 0.150 0.000 1.248 192 L CA 0.705 55.657 54.840 0.187 0.000 0.823 192 L CB 0.462 42.540 42.059 0.031 0.000 1.111 192 L HN 0.644 nan 8.230 nan 0.000 0.516 193 S N 0.883 116.683 115.700 0.167 0.000 2.569 193 S HA 0.598 5.068 4.470 0.000 0.000 0.280 193 S C -2.205 172.454 174.600 0.097 0.000 1.111 193 S CA -0.947 57.320 58.200 0.112 0.000 0.887 193 S CB 1.888 65.153 63.200 0.109 0.000 1.095 193 S HN 0.522 nan 8.310 nan 0.000 0.476 194 P HA -0.093 nan 4.420 nan 0.000 0.225 194 P C 0.893 178.236 177.300 0.070 0.000 1.148 194 P CA 1.080 64.214 63.100 0.056 0.000 0.779 194 P CB 0.100 31.822 31.700 0.036 0.000 0.780 195 E N -0.406 119.840 120.200 0.078 0.000 2.166 195 E HA 0.009 4.359 4.350 0.000 0.000 0.192 195 E C 2.065 178.731 176.600 0.110 0.000 0.967 195 E CA 0.477 56.921 56.400 0.074 0.000 0.840 195 E CB -1.019 28.712 29.700 0.051 0.000 0.795 195 E HN 0.224 nan 8.360 nan 0.000 0.470 196 M N 0.787 120.476 119.600 0.148 0.000 2.159 196 M HA -0.015 4.465 4.480 0.000 0.000 0.263 196 M C 2.345 178.888 176.300 0.405 0.000 1.063 196 M CA 1.401 56.842 55.300 0.235 0.000 1.110 196 M CB -0.258 32.525 32.600 0.305 0.000 1.374 196 M HN 0.037 nan 8.290 nan 0.000 0.411 197 I N -1.182 119.567 120.570 0.299 0.000 2.761 197 I HA -0.184 3.986 4.170 0.000 0.000 0.261 197 I C 2.539 178.782 176.117 0.211 0.000 1.198 197 I CA 0.453 61.912 61.300 0.265 0.000 1.482 197 I CB -0.343 37.710 38.000 0.088 0.000 1.100 197 I HN 0.275 nan 8.210 nan 0.000 0.445 198 S N -0.021 115.771 115.700 0.152 0.000 2.335 198 S HA -0.076 4.394 4.470 0.000 0.000 0.216 198 S C 1.195 175.856 174.600 0.102 0.000 1.032 198 S CA 1.129 59.390 58.200 0.102 0.000 1.000 198 S CB 0.045 63.285 63.200 0.068 0.000 0.928 198 S HN 0.328 nan 8.310 nan 0.000 0.434 199 S N -1.018 114.733 115.700 0.086 0.000 2.605 199 S HA 0.527 4.997 4.470 0.000 0.000 0.308 199 S C 0.808 175.403 174.600 -0.009 0.000 1.113 199 S CA -0.055 58.170 58.200 0.042 0.000 1.049 199 S CB 0.921 64.127 63.200 0.010 0.000 1.001 199 S HN 0.697 nan 8.310 nan 0.000 0.480 200 G N 3.556 112.317 108.800 -0.065 0.000 5.262 200 G HA2 -0.390 3.570 3.960 0.000 0.000 0.236 200 G HA3 -0.390 3.570 3.960 0.000 0.000 0.236 200 G C 1.595 176.178 174.900 -0.529 0.000 1.068 200 G CA 1.708 46.609 45.100 -0.332 0.000 0.532 200 G HN 0.920 nan 8.290 nan 0.000 0.918 201 S N 0.141 115.695 115.700 -0.244 0.000 2.399 201 S HA -0.237 4.233 4.470 0.000 0.000 0.235 201 S C 2.074 176.555 174.600 -0.197 0.000 1.063 201 S CA 2.282 60.374 58.200 -0.179 0.000 1.070 201 S CB -0.535 62.635 63.200 -0.049 0.000 0.904 201 S HN 0.880 nan 8.310 nan 0.000 0.456 202 W N 1.631 122.954 121.300 0.038 0.000 2.364 202 W HA -0.110 4.550 4.660 0.000 0.000 0.281 202 W C 1.660 178.264 176.519 0.142 0.000 1.219 202 W CA 0.621 58.047 57.345 0.135 0.000 1.220 202 W CB -1.130 28.473 29.460 0.238 0.000 1.127 202 W HN 0.234 nan 8.180 nan 0.000 0.556 203 R N 1.112 121.072 120.500 -0.899 0.000 2.581 203 R HA -0.177 4.163 4.340 0.000 0.000 0.185 203 R C 0.331 176.544 176.300 -0.145 0.000 0.856 203 R CA 2.300 57.931 56.100 -0.781 0.000 0.824 203 R CB -0.740 29.092 30.300 -0.780 0.000 0.653 203 R HN -0.044 nan 8.270 nan 0.000 0.474 204 D N -0.083 120.212 120.400 -0.175 0.000 2.493 204 D HA 0.256 4.896 4.640 0.000 0.000 0.235 204 D C -0.499 175.730 176.300 -0.117 0.000 1.117 204 D CA 0.173 54.128 54.000 -0.076 0.000 0.930 204 D CB 1.179 41.942 40.800 -0.061 0.000 1.010 204 D HN 0.398 nan 8.370 nan 0.000 0.514 205 R N 2.054 122.456 120.500 -0.162 0.000 2.569 205 R HA 0.247 4.587 4.340 0.000 0.000 0.429 205 R C -2.576 173.530 176.300 -0.323 0.000 0.994 205 R CA -0.918 55.029 56.100 -0.254 0.000 1.089 205 R CB -0.924 29.166 30.300 -0.350 0.000 1.420 205 R HN 0.197 nan 8.270 nan 0.000 0.615 206 P HA -0.213 nan 4.420 nan 0.000 0.252 206 P C -0.458 176.962 177.300 0.200 0.000 1.084 206 P CA 1.186 64.349 63.100 0.105 0.000 0.762 206 P CB -0.806 30.935 31.700 0.070 0.000 0.657 207 F N 0.069 120.056 119.950 0.061 0.000 3.395 207 F HA 0.415 4.942 4.527 0.000 0.000 0.382 207 F C -0.023 175.813 175.800 0.060 0.000 1.264 207 F CA -1.037 56.997 58.000 0.055 0.000 1.277 207 F CB 1.248 40.281 39.000 0.055 0.000 1.780 207 F HN -0.035 nan 8.300 nan 0.000 0.691 208 K N 3.418 123.925 120.400 0.179 0.000 2.934 208 K HA 0.259 4.579 4.320 0.000 0.000 0.210 208 K C -2.622 174.017 176.600 0.065 0.000 1.122 208 K CA -1.039 55.291 56.287 0.072 0.000 1.033 208 K CB 0.909 33.463 32.500 0.091 0.000 0.779 208 K HN 0.383 nan 8.250 nan 0.000 0.459 209 P HA 0.201 nan 4.420 nan 0.000 0.295 209 P C -1.620 175.720 177.300 0.067 0.000 1.397 209 P CA -0.419 62.715 63.100 0.056 0.000 0.903 209 P CB 0.391 32.126 31.700 0.059 0.000 1.028 210 Y N 2.599 122.815 120.300 -0.140 0.000 2.301 210 Y HA 0.236 4.786 4.550 0.000 0.000 0.325 210 Y C -0.141 175.580 175.900 -0.299 0.000 1.103 210 Y CA -1.340 56.593 58.100 -0.280 0.000 1.182 210 Y CB 1.285 39.444 38.460 -0.501 0.000 1.139 210 Y HN 0.261 nan 8.280 nan 0.000 0.443 211 N N 5.496 123.697 118.700 -0.831 0.000 2.383 211 N HA -0.073 4.667 4.740 0.000 0.000 0.295 211 N C 0.136 175.201 175.510 -0.742 0.000 1.281 211 N CA 0.566 53.257 53.050 -0.598 0.000 1.048 211 N CB -0.310 37.936 38.487 -0.403 0.000 1.455 211 N HN 0.604 nan 8.380 nan 0.000 0.488 212 F N 2.077 121.794 119.950 -0.389 0.000 2.738 212 F HA 0.042 4.570 4.527 0.000 0.000 0.301 212 F C 1.172 176.907 175.800 -0.108 0.000 1.269 212 F CA 0.301 58.187 58.000 -0.190 0.000 1.441 212 F CB 0.205 39.193 39.000 -0.021 0.000 1.101 212 F HN 0.386 nan 8.300 nan 0.000 0.545 213 L N 0.685 121.912 121.223 0.007 0.000 2.625 213 L HA 0.594 4.934 4.340 0.000 0.000 0.255 213 L C -0.808 176.043 176.870 -0.033 0.000 1.493 213 L CA -0.011 54.841 54.840 0.020 0.000 0.796 213 L CB 0.004 42.068 42.059 0.008 0.000 1.064 213 L HN -0.029 nan 8.230 nan 0.000 0.516 214 A N -0.431 122.380 122.820 -0.015 0.000 2.488 214 A HA 0.396 4.717 4.320 0.000 0.000 0.298 214 A C 0.365 178.015 177.584 0.109 0.000 1.044 214 A CA -0.560 51.461 52.037 -0.026 0.000 0.693 214 A CB 0.586 19.538 19.000 -0.081 0.000 1.272 214 A HN 0.605 nan 8.150 nan 0.000 0.402 215 H N 1.883 120.970 119.070 0.028 0.000 2.545 215 H HA -0.053 4.503 4.556 0.000 0.000 0.294 215 H C 1.708 177.071 175.328 0.059 0.000 1.077 215 H CA 0.844 56.917 56.048 0.043 0.000 1.197 215 H CB 0.047 29.829 29.762 0.034 0.000 1.347 215 H HN 1.353 nan 8.280 nan 0.000 0.594 216 G N 0.143 109.054 108.800 0.186 0.000 2.726 216 G HA2 -0.314 3.647 3.960 0.000 0.000 0.261 216 G HA3 -0.314 3.647 3.960 0.000 0.000 0.261 216 G C -0.059 174.916 174.900 0.126 0.000 1.352 216 G CA 0.016 45.211 45.100 0.159 0.000 0.906 216 G HN 0.439 nan 8.290 nan 0.000 0.566 217 V N -1.846 118.126 119.914 0.097 0.000 2.294 217 V HA 0.598 4.718 4.120 0.000 0.000 0.272 217 V C 1.007 177.141 176.094 0.066 0.000 1.027 217 V CA -0.915 61.431 62.300 0.078 0.000 0.823 217 V CB 0.926 32.786 31.823 0.061 0.000 1.030 217 V HN 0.742 nan 8.190 nan 0.000 0.457 218 L N 7.606 128.871 121.223 0.070 0.000 2.667 218 L HA 0.134 4.474 4.340 0.000 0.000 0.278 218 L C -1.226 175.680 176.870 0.061 0.000 1.217 218 L CA -0.618 54.259 54.840 0.063 0.000 0.935 218 L CB 0.405 42.508 42.059 0.074 0.000 1.193 218 L HN 0.534 nan 8.230 nan 0.000 0.493 219 P HA 0.015 nan 4.420 nan 0.000 0.271 219 P C -0.682 176.638 177.300 0.034 0.000 1.216 219 P CA -0.464 62.655 63.100 0.031 0.000 0.771 219 P CB 0.674 32.383 31.700 0.015 0.000 0.864 220 D N 0.966 121.382 120.400 0.027 0.000 2.493 220 D HA 0.107 4.747 4.640 0.000 0.000 0.240 220 D C 0.215 176.487 176.300 -0.045 0.000 1.142 220 D CA 1.091 55.101 54.000 0.017 0.000 0.872 220 D CB 0.518 41.325 40.800 0.012 0.000 1.173 220 D HN 0.258 nan 8.370 nan 0.000 0.467 221 S N 0.783 116.409 115.700 -0.124 0.000 2.556 221 S HA 0.638 5.108 4.470 0.000 0.000 0.271 221 S C -0.071 174.137 174.600 -0.653 0.000 1.135 221 S CA -0.683 57.355 58.200 -0.269 0.000 0.858 221 S CB 1.579 64.678 63.200 -0.168 0.000 1.114 221 S HN 0.380 nan 8.310 nan 0.000 0.468 222 G N 1.802 110.291 108.800 -0.518 0.000 2.599 222 G HA2 0.533 4.493 3.960 0.000 0.000 0.264 222 G HA3 0.533 4.493 3.960 0.000 0.000 0.264 222 G C -1.025 173.397 174.900 -0.797 0.000 1.200 222 G CA -0.136 44.634 45.100 -0.550 0.000 0.896 222 G HN 0.751 nan 8.290 nan 0.000 0.536 223 H N -0.695 118.292 119.070 -0.138 0.000 2.894 223 H HA 0.377 4.933 4.556 0.000 0.000 0.367 223 H C -0.846 174.455 175.328 -0.044 0.000 1.144 223 H CA -0.500 55.477 56.048 -0.118 0.000 1.180 223 H CB 1.820 31.450 29.762 -0.220 0.000 1.758 223 H HN 0.242 nan 8.280 nan 0.000 0.541 224 L N 2.141 123.441 121.223 0.129 0.000 2.322 224 L HA 0.210 4.550 4.340 0.000 0.000 0.281 224 L C 0.605 177.560 176.870 0.141 0.000 1.014 224 L CA -0.814 54.095 54.840 0.116 0.000 0.815 224 L CB 1.399 43.512 42.059 0.090 0.000 1.247 224 L HN 0.515 nan 8.230 nan 0.000 0.421 225 H N 4.759 123.871 119.070 0.071 0.000 3.004 225 H HA 0.023 4.579 4.556 0.000 0.000 0.316 225 H C -1.895 173.476 175.328 0.073 0.000 1.014 225 H CA -1.266 54.824 56.048 0.071 0.000 1.454 225 H CB 1.464 31.259 29.762 0.056 0.000 1.472 225 H HN 0.366 nan 8.280 nan 0.000 0.571 226 P HA -0.253 nan 4.420 nan 0.000 0.217 226 P C 2.038 179.513 177.300 0.291 0.000 1.158 226 P CA 0.880 64.109 63.100 0.216 0.000 0.887 226 P CB 0.271 32.104 31.700 0.221 0.000 0.792 227 L N -1.016 120.470 121.223 0.440 0.000 2.083 227 L HA -0.133 4.207 4.340 0.000 0.000 0.209 227 L C 2.015 178.927 176.870 0.070 0.000 1.083 227 L CA 1.949 56.890 54.840 0.169 0.000 0.752 227 L CB -0.999 41.053 42.059 -0.012 0.000 0.899 227 L HN 0.036 nan 8.230 nan 0.000 0.433 228 L N -1.004 120.275 121.223 0.093 0.000 2.341 228 L HA -0.128 4.212 4.340 0.000 0.000 0.214 228 L C 2.496 179.429 176.870 0.106 0.000 1.115 228 L CA 0.428 55.303 54.840 0.059 0.000 0.820 228 L CB -0.477 41.613 42.059 0.051 0.000 0.944 228 L HN 0.186 nan 8.230 nan 0.000 0.452 229 K N 0.142 120.620 120.400 0.131 0.000 2.148 229 K HA -0.089 4.231 4.320 0.000 0.000 0.204 229 K C 2.076 178.746 176.600 0.115 0.000 1.050 229 K CA 0.955 57.306 56.287 0.107 0.000 0.942 229 K CB -0.011 32.544 32.500 0.092 0.000 0.724 229 K HN 0.160 nan 8.250 nan 0.000 0.446 230 V N 1.128 121.128 119.914 0.144 0.000 2.346 230 V HA -0.167 3.953 4.120 0.000 0.000 0.244 230 V C 2.461 178.722 176.094 0.278 0.000 1.037 230 V CA 1.312 63.735 62.300 0.206 0.000 1.029 230 V CB -0.414 31.536 31.823 0.212 0.000 0.663 230 V HN 0.306 nan 8.190 nan 0.000 0.454 231 R N 0.162 120.768 120.500 0.176 0.000 2.103 231 R HA -0.197 4.143 4.340 0.000 0.000 0.242 231 R C 2.439 178.882 176.300 0.240 0.000 1.142 231 R CA 2.107 58.317 56.100 0.184 0.000 0.960 231 R CB -0.339 30.022 30.300 0.102 0.000 0.858 231 R HN 0.515 nan 8.270 nan 0.000 0.439 232 S N 0.665 116.469 115.700 0.174 0.000 2.351 232 S HA -0.264 4.206 4.470 0.000 0.000 0.220 232 S C 1.817 176.497 174.600 0.134 0.000 1.035 232 S CA 1.638 59.924 58.200 0.144 0.000 1.031 232 S CB -0.376 62.884 63.200 0.100 0.000 0.928 232 S HN 0.479 nan 8.310 nan 0.000 0.433 233 Q N -0.391 119.476 119.800 0.111 0.000 2.152 233 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 233 Q C 1.797 177.759 176.000 -0.063 0.000 0.985 233 Q CA 1.535 57.341 55.803 0.006 0.000 0.863 233 Q CB -0.205 28.511 28.738 -0.036 0.000 0.904 233 Q HN 0.502 nan 8.270 nan 0.000 0.422 234 F N 0.268 120.205 119.950 -0.022 0.000 2.075 234 F HA -0.126 4.401 4.527 0.000 0.000 0.297 234 F C 2.633 178.440 175.800 0.011 0.000 1.113 234 F CA 1.529 59.508 58.000 -0.035 0.000 1.218 234 F CB -0.355 38.716 39.000 0.118 0.000 0.984 234 F HN 0.022 nan 8.300 nan 0.000 0.472 235 R N -0.078 120.606 120.500 0.307 0.000 2.119 235 R HA -0.299 4.042 4.340 0.000 0.000 0.246 235 R C 2.245 178.570 176.300 0.043 0.000 1.146 235 R CA 2.015 58.257 56.100 0.237 0.000 0.962 235 R CB -0.368 30.120 30.300 0.314 0.000 0.863 235 R HN 0.246 nan 8.270 nan 0.000 0.442 236 Q N 0.463 120.274 119.800 0.019 0.000 2.046 236 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 236 Q C 1.909 177.837 176.000 -0.119 0.000 0.975 236 Q CA 1.540 57.325 55.803 -0.030 0.000 0.836 236 Q CB -0.135 28.579 28.738 -0.039 0.000 0.896 236 Q HN 0.256 nan 8.270 nan 0.000 0.428 237 I N 0.183 120.602 120.570 -0.252 0.000 2.145 237 I HA -0.302 3.868 4.170 0.000 0.000 0.244 237 I C 2.145 178.057 176.117 -0.343 0.000 1.075 237 I CA 1.630 62.685 61.300 -0.408 0.000 1.332 237 I CB -1.362 36.162 38.000 -0.794 0.000 1.033 237 I HN 0.225 nan 8.210 nan 0.000 0.410 238 F N 0.826 120.552 119.950 -0.373 0.000 2.126 238 F HA -0.213 4.315 4.527 0.000 0.000 0.299 238 F C 2.553 178.243 175.800 -0.182 0.000 1.096 238 F CA 1.090 58.798 58.000 -0.487 0.000 1.255 238 F CB -0.374 37.778 39.000 -1.413 0.000 0.997 238 F HN -0.025 nan 8.300 nan 0.000 0.479 239 L N -0.285 120.951 121.223 0.023 0.000 2.046 239 L HA -0.204 4.136 4.340 0.000 0.000 0.208 239 L C 2.184 179.134 176.870 0.134 0.000 1.077 239 L CA 1.439 56.370 54.840 0.152 0.000 0.747 239 L CB -0.792 41.348 42.059 0.135 0.000 0.896 239 L HN 0.201 nan 8.230 nan 0.000 0.432 240 E N -0.081 120.153 120.200 0.056 0.000 2.265 240 E HA -0.180 4.170 4.350 0.000 0.000 0.196 240 E C 1.620 178.272 176.600 0.087 0.000 0.996 240 E CA 0.906 57.330 56.400 0.040 0.000 0.832 240 E CB -0.089 29.596 29.700 -0.025 0.000 0.756 240 E HN 0.536 nan 8.360 nan 0.000 0.491 241 M N -0.048 119.653 119.600 0.169 0.000 2.626 241 M HA 0.158 4.638 4.480 0.000 0.000 0.262 241 M C 0.711 177.251 176.300 0.399 0.000 1.256 241 M CA 0.065 55.544 55.300 0.297 0.000 0.981 241 M CB 0.734 33.575 32.600 0.403 0.000 1.492 241 M HN 0.229 nan 8.290 nan 0.000 0.474 242 G N 0.648 109.604 108.800 0.260 0.000 2.166 242 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 242 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 242 G C -0.162 174.837 174.900 0.165 0.000 0.986 242 G CA -0.043 45.150 45.100 0.155 0.000 0.683 242 G HN 0.423 nan 8.290 nan 0.000 0.527 243 F N 1.168 121.260 119.950 0.238 0.000 2.396 243 F HA 0.547 5.074 4.527 0.000 0.000 0.343 243 F C 1.179 177.239 175.800 0.433 0.000 1.104 243 F CA -0.178 58.028 58.000 0.343 0.000 1.161 243 F CB 1.431 40.727 39.000 0.494 0.000 1.146 243 F HN -0.073 nan 8.300 nan 0.000 0.522 244 T N 2.300 117.169 114.554 0.524 0.000 2.882 244 T HA 0.131 4.481 4.350 0.000 0.000 0.287 244 T C -0.302 174.548 174.700 0.251 0.000 0.992 244 T CA -0.643 61.690 62.100 0.389 0.000 1.076 244 T CB 0.780 69.822 68.868 0.290 0.000 0.961 244 T HN 0.535 nan 8.240 nan 0.000 0.490 245 E N 4.008 124.176 120.200 -0.053 0.000 2.105 245 E HA 0.247 4.597 4.350 0.000 0.000 0.285 245 E C 0.070 176.409 176.600 -0.436 0.000 1.055 245 E CA -0.555 55.425 56.400 -0.700 0.000 0.843 245 E CB 0.346 29.722 29.700 -0.540 0.000 1.067 245 E HN 0.543 nan 8.360 nan 0.000 0.398 246 M N 4.417 123.717 119.600 -0.499 0.000 2.249 246 M HA 0.510 4.990 4.480 0.000 0.000 0.351 246 M C -2.218 173.879 176.300 -0.338 0.000 1.180 246 M CA -2.014 53.040 55.300 -0.410 0.000 1.127 246 M CB 0.817 33.128 32.600 -0.481 0.000 1.546 246 M HN 0.195 nan 8.290 nan 0.000 0.461 247 P HA 0.175 nan 4.420 nan 0.000 0.272 247 P C -0.558 176.629 177.300 -0.189 0.000 1.223 247 P CA -0.098 62.878 63.100 -0.206 0.000 0.784 247 P CB 0.774 32.365 31.700 -0.182 0.000 0.923 248 T N -0.880 113.585 114.554 -0.148 0.000 3.399 248 T HA 0.089 4.439 4.350 0.000 0.000 0.305 248 T C -0.365 174.272 174.700 -0.104 0.000 0.983 248 T CA -0.128 61.905 62.100 -0.110 0.000 0.967 248 T CB -0.426 68.403 68.868 -0.064 0.000 1.186 248 T HN 0.292 nan 8.240 nan 0.000 0.504 249 D N 5.217 125.530 120.400 -0.146 0.000 2.606 249 D HA 0.120 4.760 4.640 0.000 0.000 0.234 249 D C 0.345 176.531 176.300 -0.189 0.000 1.140 249 D CA 0.260 54.145 54.000 -0.192 0.000 1.182 249 D CB -0.396 40.300 40.800 -0.173 0.000 1.130 249 D HN 0.484 nan 8.370 nan 0.000 0.485 250 N N 1.031 119.633 118.700 -0.164 0.000 3.354 250 N HA -0.072 4.668 4.740 0.000 0.000 0.196 250 N C -0.334 175.230 175.510 0.090 0.000 1.486 250 N CA -0.507 52.489 53.050 -0.091 0.000 0.768 250 N CB -0.824 37.608 38.487 -0.091 0.000 1.625 250 N HN 0.155 nan 8.380 nan 0.000 0.636 251 F N 0.565 120.507 119.950 -0.015 0.000 2.365 251 F HA 0.187 4.714 4.527 0.000 0.000 0.300 251 F C 0.799 176.567 175.800 -0.053 0.000 1.090 251 F CA 0.452 58.479 58.000 0.044 0.000 1.408 251 F CB 0.428 39.416 39.000 -0.021 0.000 1.060 251 F HN 0.253 nan 8.300 nan 0.000 0.534 252 I N 0.758 121.384 120.570 0.093 0.000 2.328 252 I HA 0.182 4.352 4.170 0.000 0.000 0.287 252 I C -0.269 175.834 176.117 -0.023 0.000 1.012 252 I CA -0.438 60.856 61.300 -0.008 0.000 1.195 252 I CB 1.079 39.055 38.000 -0.040 0.000 1.350 252 I HN -0.153 nan 8.210 nan 0.000 0.464 253 E N 4.151 124.323 120.200 -0.047 0.000 2.227 253 E HA 0.371 4.721 4.350 0.000 0.000 0.268 253 E C -0.609 175.960 176.600 -0.052 0.000 0.907 253 E CA -0.410 55.964 56.400 -0.043 0.000 0.786 253 E CB 2.363 32.029 29.700 -0.057 0.000 1.191 253 E HN 0.594 nan 8.360 nan 0.000 0.411 254 S N 0.736 116.471 115.700 0.058 0.000 2.565 254 S HA 0.066 4.536 4.470 0.000 0.000 0.276 254 S C 1.262 175.873 174.600 0.019 0.000 1.326 254 S CA -0.177 58.072 58.200 0.082 0.000 1.045 254 S CB 1.505 64.842 63.200 0.228 0.000 0.918 254 S HN 0.441 nan 8.310 nan 0.000 0.505 255 S N 1.797 117.459 115.700 -0.064 0.000 2.392 255 S HA -0.175 4.295 4.470 0.000 0.000 0.232 255 S C 1.299 175.894 174.600 -0.009 0.000 1.041 255 S CA 1.642 59.735 58.200 -0.178 0.000 1.026 255 S CB -0.909 62.291 63.200 -0.001 0.000 0.845 255 S HN 0.749 nan 8.310 nan 0.000 0.465 256 F N 0.609 120.559 119.950 -0.000 0.000 2.025 256 F HA -0.138 4.390 4.527 0.000 0.000 0.297 256 F C 1.753 177.548 175.800 -0.009 0.000 1.132 256 F CA 2.032 60.035 58.000 0.004 0.000 1.191 256 F CB -0.958 37.986 39.000 -0.093 0.000 0.963 256 F HN 0.322 nan 8.300 nan 0.000 0.481 257 W N 0.770 122.051 121.300 -0.031 0.000 2.374 257 W HA -0.131 4.529 4.660 0.000 0.000 0.288 257 W C 2.579 179.021 176.519 -0.129 0.000 1.218 257 W CA 1.453 58.716 57.345 -0.137 0.000 1.245 257 W CB -0.726 28.748 29.460 0.023 0.000 1.126 257 W HN 0.140 nan 8.180 nan 0.000 0.545 258 N N -1.435 117.287 118.700 0.036 0.000 2.354 258 N HA -0.072 4.668 4.740 0.000 0.000 0.179 258 N C 1.091 176.678 175.510 0.127 0.000 1.021 258 N CA 0.906 53.895 53.050 -0.102 0.000 0.887 258 N CB -0.047 38.098 38.487 -0.570 0.000 0.974 258 N HN 0.159 nan 8.380 nan 0.000 0.437 259 F N -0.229 119.775 119.950 0.091 0.000 2.199 259 F HA 0.178 4.705 4.527 0.000 0.000 0.244 259 F C 1.612 177.463 175.800 0.086 0.000 1.027 259 F CA -0.669 57.404 58.000 0.121 0.000 1.207 259 F CB -0.246 38.827 39.000 0.122 0.000 1.500 259 F HN -0.157 nan 8.300 nan 0.000 0.622 260 D N 1.617 122.179 120.400 0.270 0.000 2.192 260 D HA -0.295 4.345 4.640 0.000 0.000 0.189 260 D C 2.002 178.310 176.300 0.013 0.000 1.007 260 D CA 1.897 55.998 54.000 0.168 0.000 0.859 260 D CB -0.476 40.456 40.800 0.221 0.000 0.936 260 D HN 0.298 nan 8.370 nan 0.000 0.447 261 A N 0.315 122.849 122.820 -0.478 0.000 1.986 261 A HA -0.142 4.178 4.320 0.000 0.000 0.220 261 A C 1.881 179.470 177.584 0.009 0.000 1.171 261 A CA 1.126 52.888 52.037 -0.458 0.000 0.640 261 A CB -0.764 17.837 19.000 -0.666 0.000 0.811 261 A HN 0.299 nan 8.150 nan 0.000 0.451 262 L N -2.391 118.895 121.223 0.106 0.000 2.672 262 L HA 0.272 4.612 4.340 0.000 0.000 0.236 262 L C 0.523 177.641 176.870 0.413 0.000 1.186 262 L CA -0.385 54.552 54.840 0.162 0.000 0.977 262 L CB -0.493 41.595 42.059 0.049 0.000 1.203 262 L HN 0.295 nan 8.230 nan 0.000 0.448 263 F N 1.121 121.223 119.950 0.254 0.000 3.090 263 F HA -0.287 4.241 4.527 0.000 0.000 0.282 263 F C 0.550 176.548 175.800 0.331 0.000 0.923 263 F CA 0.431 58.596 58.000 0.274 0.000 0.977 263 F CB -0.938 38.164 39.000 0.170 0.000 0.954 263 F HN 0.292 nan 8.300 nan 0.000 0.695 264 Q N 2.646 122.618 119.800 0.286 0.000 2.456 264 Q HA 0.257 4.597 4.340 0.000 0.000 0.234 264 Q C -1.784 174.239 176.000 0.038 0.000 1.061 264 Q CA -1.581 54.268 55.803 0.077 0.000 0.896 264 Q CB 1.115 29.950 28.738 0.162 0.000 1.233 264 Q HN 0.179 nan 8.270 nan 0.000 0.506 265 P HA -0.159 nan 4.420 nan 0.000 0.273 265 P C -0.115 177.120 177.300 -0.109 0.000 1.237 265 P CA 0.512 63.363 63.100 -0.415 0.000 0.813 265 P CB 0.829 31.819 31.700 -1.185 0.000 0.930 266 Q N -0.812 118.951 119.800 -0.062 0.000 2.282 266 Q HA -0.023 4.317 4.340 0.000 0.000 0.206 266 Q C 2.117 178.102 176.000 -0.024 0.000 0.878 266 Q CA 0.144 55.989 55.803 0.070 0.000 0.944 266 Q CB 0.155 29.025 28.738 0.220 0.000 1.100 266 Q HN 0.579 nan 8.270 nan 0.000 0.509 267 Q N -0.750 118.944 119.800 -0.178 0.000 2.302 267 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 267 Q C 0.283 176.243 176.000 -0.068 0.000 0.936 267 Q CA 0.194 55.921 55.803 -0.126 0.000 0.886 267 Q CB -0.356 28.261 28.738 -0.202 0.000 0.986 267 Q HN 0.251 nan 8.270 nan 0.000 0.487 268 H N 2.731 121.687 119.070 -0.190 0.000 3.134 268 H HA -0.036 4.520 4.556 0.000 0.000 0.326 268 H C -1.761 173.505 175.328 -0.103 0.000 1.017 268 H CA -0.491 55.467 56.048 -0.149 0.000 1.359 268 H CB 0.875 30.523 29.762 -0.190 0.000 1.300 268 H HN 0.067 nan 8.280 nan 0.000 0.596 269 P HA 0.060 nan 4.420 nan 0.000 0.242 269 P C 0.119 177.287 177.300 -0.220 0.000 1.197 269 P CA 1.181 64.110 63.100 -0.285 0.000 0.765 269 P CB 0.413 31.946 31.700 -0.279 0.000 0.936 270 A N -0.259 122.412 122.820 -0.247 0.000 2.267 270 A HA 0.083 4.403 4.320 0.000 0.000 0.213 270 A C 1.651 179.189 177.584 -0.076 0.000 1.192 270 A CA 0.152 52.137 52.037 -0.088 0.000 0.851 270 A CB -0.258 18.755 19.000 0.021 0.000 0.881 270 A HN 0.093 nan 8.150 nan 0.000 0.494 271 R N 0.092 120.558 120.500 -0.057 0.000 2.427 271 R HA 0.139 4.479 4.340 0.000 0.000 0.262 271 R C -0.661 175.806 176.300 0.277 0.000 0.943 271 R CA -0.193 56.008 56.100 0.169 0.000 1.081 271 R CB 0.003 30.376 30.300 0.123 0.000 1.166 271 R HN 0.364 nan 8.270 nan 0.000 0.534 272 D N 0.604 121.084 120.400 0.133 0.000 2.329 272 D HA 0.015 4.655 4.640 0.000 0.000 0.246 272 D C 1.161 177.494 176.300 0.054 0.000 1.111 272 D CA -0.125 53.900 54.000 0.042 0.000 0.941 272 D CB 1.102 41.915 40.800 0.023 0.000 1.169 272 D HN -0.143 nan 8.370 nan 0.000 0.441 273 Q N 0.805 120.500 119.800 -0.176 0.000 2.170 273 Q HA -0.135 4.205 4.340 0.000 0.000 0.203 273 Q C 0.224 176.132 176.000 -0.153 0.000 0.976 273 Q CA 1.248 56.910 55.803 -0.235 0.000 0.858 273 Q CB -0.282 28.180 28.738 -0.461 0.000 0.907 273 Q HN 0.564 nan 8.270 nan 0.000 0.433 274 H N 0.733 119.833 119.070 0.049 0.000 2.680 274 H HA 0.212 4.768 4.556 0.000 0.000 0.224 274 H C 0.168 175.513 175.328 0.028 0.000 1.866 274 H CA 0.166 56.237 56.048 0.038 0.000 1.302 274 H CB 0.192 29.964 29.762 0.017 0.000 1.709 274 H HN 0.302 nan 8.280 nan 0.000 0.537 275 D N -0.189 120.269 120.400 0.096 0.000 2.404 275 D HA -0.092 4.548 4.640 0.000 0.000 0.754 275 D C -0.200 176.083 176.300 -0.027 0.000 0.396 275 D CA 0.309 54.332 54.000 0.039 0.000 1.253 275 D CB 0.501 41.340 40.800 0.066 0.000 1.156 275 D HN 0.294 nan 8.370 nan 0.000 0.335 276 T N 0.624 115.219 114.554 0.070 0.000 2.912 276 T HA 0.561 4.911 4.350 0.000 0.000 0.288 276 T C -0.717 174.071 174.700 0.146 0.000 1.030 276 T CA -0.352 61.783 62.100 0.059 0.000 1.020 276 T CB 1.473 70.479 68.868 0.231 0.000 1.056 276 T HN -0.139 nan 8.240 nan 0.000 0.480 277 F N 2.370 122.358 119.950 0.063 0.000 2.313 277 F HA 0.505 5.032 4.527 0.000 0.000 0.369 277 F C -0.394 175.391 175.800 -0.024 0.000 1.109 277 F CA -1.829 56.202 58.000 0.052 0.000 1.132 277 F CB -0.319 38.666 39.000 -0.025 0.000 1.291 277 F HN 0.380 nan 8.300 nan 0.000 0.496 278 F N 3.194 123.239 119.950 0.160 0.000 2.385 278 F HA 0.419 4.946 4.527 0.000 0.000 0.336 278 F C 0.537 176.346 175.800 0.016 0.000 1.100 278 F CA -0.787 57.249 58.000 0.059 0.000 1.116 278 F CB 0.731 39.751 39.000 0.034 0.000 1.166 278 F HN 0.139 nan 8.300 nan 0.000 0.511 279 L N 3.422 124.719 121.223 0.123 0.000 2.464 279 L HA 0.270 4.610 4.340 0.000 0.000 0.264 279 L C 1.606 178.511 176.870 0.058 0.000 1.199 279 L CA -0.339 54.525 54.840 0.040 0.000 0.818 279 L CB 0.617 42.671 42.059 -0.007 0.000 1.102 279 L HN 0.638 nan 8.230 nan 0.000 0.473 280 R N 0.198 120.704 120.500 0.010 0.000 2.164 280 R HA -0.012 4.328 4.340 0.000 0.000 0.198 280 R C 1.152 177.448 176.300 -0.006 0.000 1.028 280 R CA 0.581 56.683 56.100 0.004 0.000 1.083 280 R CB 0.092 30.384 30.300 -0.013 0.000 1.026 280 R HN 0.734 nan 8.270 nan 0.000 0.514 281 D N 0.466 120.855 120.400 -0.018 0.000 2.178 281 D HA 0.031 4.671 4.640 0.000 0.000 0.217 281 D C -1.387 174.905 176.300 -0.014 0.000 0.992 281 D CA 0.384 54.372 54.000 -0.020 0.000 0.895 281 D CB -0.807 39.975 40.800 -0.030 0.000 1.031 281 D HN 0.080 nan 8.370 nan 0.000 0.453 282 P HA 0.229 nan 4.420 nan 0.000 0.230 282 P C -0.192 177.110 177.300 0.004 0.000 1.791 282 P CA 0.000 63.094 63.100 -0.011 0.000 1.020 282 P CB 0.415 32.103 31.700 -0.020 0.000 1.977 283 A N 1.683 124.511 122.820 0.012 0.000 1.859 283 A HA -0.218 4.102 4.320 0.000 0.000 0.218 283 A C 0.991 178.600 177.584 0.042 0.000 1.209 283 A CA 1.432 53.490 52.037 0.034 0.000 0.639 283 A CB -0.536 18.477 19.000 0.022 0.000 0.835 283 A HN 0.336 nan 8.150 nan 0.000 0.450 284 E N -1.168 119.047 120.200 0.024 0.000 2.248 284 E HA 0.562 4.912 4.350 0.000 0.000 0.272 284 E C 0.110 176.721 176.600 0.019 0.000 1.008 284 E CA -0.312 56.102 56.400 0.024 0.000 0.856 284 E CB 1.468 31.175 29.700 0.010 0.000 1.120 284 E HN 0.518 nan 8.360 nan 0.000 0.397 285 A N 1.785 124.621 122.820 0.026 0.000 2.296 285 A HA 0.349 4.670 4.320 0.000 0.000 0.276 285 A C 0.684 178.278 177.584 0.017 0.000 1.356 285 A CA -0.056 51.997 52.037 0.027 0.000 0.825 285 A CB 0.127 19.160 19.000 0.054 0.000 1.308 285 A HN 0.647 nan 8.150 nan 0.000 0.515 286 L N -1.997 119.237 121.223 0.018 0.000 2.783 286 L HA 0.272 4.612 4.340 0.000 0.000 0.174 286 L C 1.262 178.139 176.870 0.012 0.000 1.235 286 L CA 0.094 54.940 54.840 0.010 0.000 0.862 286 L CB -0.553 41.508 42.059 0.005 0.000 1.249 286 L HN 0.752 nan 8.230 nan 0.000 0.518 287 Q N 1.164 120.976 119.800 0.022 0.000 2.243 287 Q HA 0.493 4.833 4.340 0.000 0.000 0.252 287 Q C -1.685 174.340 176.000 0.041 0.000 0.909 287 Q CA -0.379 55.439 55.803 0.024 0.000 0.922 287 Q CB 1.729 30.485 28.738 0.030 0.000 1.215 287 Q HN 0.110 nan 8.270 nan 0.000 0.427 288 L N 5.400 126.624 121.223 0.003 0.000 2.445 288 L HA 0.447 4.787 4.340 0.000 0.000 0.262 288 L C -2.279 174.546 176.870 -0.075 0.000 0.974 288 L CA -1.792 53.019 54.840 -0.048 0.000 0.822 288 L CB 2.423 44.376 42.059 -0.177 0.000 1.339 288 L HN 0.614 nan 8.230 nan 0.000 0.409 289 P HA 0.028 nan 4.420 nan 0.000 0.231 289 P C 0.924 178.162 177.300 -0.103 0.000 1.756 289 P CA -0.199 62.885 63.100 -0.027 0.000 0.990 289 P CB 0.252 31.974 31.700 0.036 0.000 1.973 290 M N 1.404 120.938 119.600 -0.111 0.000 2.128 290 M HA -0.247 4.233 4.480 0.000 0.000 0.253 290 M C 0.958 177.217 176.300 -0.068 0.000 1.079 290 M CA 2.002 57.231 55.300 -0.119 0.000 1.082 290 M CB -1.245 31.317 32.600 -0.063 0.000 1.335 290 M HN 0.109 nan 8.290 nan 0.000 0.401 291 D N -1.867 118.547 120.400 0.023 0.000 2.078 291 D HA -0.220 4.420 4.640 0.000 0.000 0.193 291 D C 1.799 178.168 176.300 0.114 0.000 0.990 291 D CA 1.631 55.675 54.000 0.074 0.000 0.827 291 D CB -0.556 40.320 40.800 0.126 0.000 0.975 291 D HN 0.419 nan 8.370 nan 0.000 0.451 292 Y N 1.731 122.065 120.300 0.057 0.000 2.114 292 Y HA -0.242 4.308 4.550 0.000 0.000 0.282 292 Y C 2.063 177.973 175.900 0.017 0.000 1.165 292 Y CA 0.850 59.017 58.100 0.111 0.000 1.148 292 Y CB -0.693 37.861 38.460 0.156 0.000 0.972 292 Y HN -0.138 nan 8.280 nan 0.000 0.504 293 V N 0.473 120.185 119.914 -0.338 0.000 2.392 293 V HA -0.323 3.797 4.120 0.000 0.000 0.249 293 V C 2.389 178.238 176.094 -0.409 0.000 1.059 293 V CA 2.174 64.135 62.300 -0.565 0.000 1.051 293 V CB -0.862 30.533 31.823 -0.713 0.000 0.658 293 V HN 0.337 nan 8.190 nan 0.000 0.455 294 Q N 0.423 120.085 119.800 -0.230 0.000 2.046 294 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 294 Q C 2.367 178.274 176.000 -0.154 0.000 0.975 294 Q CA 1.748 57.449 55.803 -0.170 0.000 0.836 294 Q CB -0.320 28.375 28.738 -0.071 0.000 0.896 294 Q HN 0.528 nan 8.270 nan 0.000 0.428 295 R N -0.781 119.683 120.500 -0.060 0.000 2.127 295 R HA -0.102 4.238 4.340 0.000 0.000 0.238 295 R C 2.176 178.467 176.300 -0.016 0.000 1.134 295 R CA 1.346 57.465 56.100 0.032 0.000 0.975 295 R CB -0.358 30.062 30.300 0.200 0.000 0.865 295 R HN 0.170 nan 8.270 nan 0.000 0.447 296 V N 1.376 121.181 119.914 -0.182 0.000 2.239 296 V HA -0.253 3.867 4.120 0.000 0.000 0.242 296 V C 2.448 178.332 176.094 -0.349 0.000 1.038 296 V CA 1.718 63.900 62.300 -0.196 0.000 1.002 296 V CB -0.626 30.992 31.823 -0.342 0.000 0.641 296 V HN 0.304 nan 8.190 nan 0.000 0.449 297 K N 0.528 120.434 120.400 -0.825 0.000 2.097 297 K HA -0.336 3.984 4.320 0.000 0.000 0.214 297 K C 2.298 178.702 176.600 -0.327 0.000 1.052 297 K CA 2.558 58.239 56.287 -1.009 0.000 0.932 297 K CB -0.289 31.774 32.500 -0.728 0.000 0.716 297 K HN 0.407 nan 8.250 nan 0.000 0.455 298 R N 0.255 120.643 120.500 -0.188 0.000 2.177 298 R HA -0.158 4.182 4.340 0.000 0.000 0.221 298 R C 2.383 178.680 176.300 -0.005 0.000 1.110 298 R CA 3.048 59.103 56.100 -0.074 0.000 0.875 298 R CB -1.124 29.129 30.300 -0.078 0.000 0.810 298 R HN 0.480 nan 8.270 nan 0.000 0.437 299 T N -1.233 113.327 114.554 0.010 0.000 2.802 299 T HA -0.233 4.117 4.350 0.000 0.000 0.269 299 T C 1.958 176.800 174.700 0.236 0.000 1.062 299 T CA 1.677 63.821 62.100 0.073 0.000 1.133 299 T CB -0.701 68.242 68.868 0.123 0.000 0.852 299 T HN 0.407 nan 8.240 nan 0.000 0.485 300 H N 1.257 120.433 119.070 0.176 0.000 2.357 300 H HA -0.014 4.542 4.556 0.000 0.000 0.301 300 H C 2.748 178.280 175.328 0.340 0.000 1.082 300 H CA 2.025 58.259 56.048 0.311 0.000 1.342 300 H CB 0.087 29.892 29.762 0.071 0.000 1.389 300 H HN 0.701 nan 8.280 nan 0.000 0.511 301 S N -0.844 115.018 115.700 0.271 0.000 2.506 301 S HA 0.025 4.495 4.470 0.000 0.000 0.230 301 S C 1.814 176.510 174.600 0.159 0.000 1.066 301 S CA -0.123 58.198 58.200 0.202 0.000 0.940 301 S CB 0.230 63.463 63.200 0.055 0.000 0.818 301 S HN 0.326 nan 8.310 nan 0.000 0.518 302 Q N 0.973 120.830 119.800 0.095 0.000 2.391 302 Q HA 0.443 4.783 4.340 0.000 0.000 0.211 302 Q C 1.019 177.042 176.000 0.037 0.000 0.908 302 Q CA 0.305 56.141 55.803 0.055 0.000 0.920 302 Q CB 0.618 29.365 28.738 0.016 0.000 1.056 302 Q HN 0.717 nan 8.270 nan 0.000 0.523 303 G N -0.225 108.600 108.800 0.042 0.000 2.582 303 G HA2 0.188 4.149 3.960 0.000 0.000 0.222 303 G HA3 0.188 4.149 3.960 0.000 0.000 0.222 303 G C -0.130 174.713 174.900 -0.094 0.000 1.311 303 G CA -0.532 44.571 45.100 0.005 0.000 0.915 303 G HN 0.729 nan 8.290 nan 0.000 0.528 304 G N -3.342 105.383 108.800 -0.125 0.000 2.353 304 G HA2 0.548 4.508 3.960 0.000 0.000 0.424 304 G HA3 0.548 4.508 3.960 0.000 0.000 0.424 304 G C 0.178 174.967 174.900 -0.186 0.000 1.320 304 G CA 0.406 45.346 45.100 -0.268 0.000 0.995 304 G HN 2.384 nan 8.290 nan 0.000 0.580 305 Y N -0.957 119.323 120.300 -0.034 0.000 4.538 305 Y HA -0.178 4.372 4.550 0.000 0.000 0.225 305 Y C 2.252 178.118 175.900 -0.056 0.000 1.074 305 Y CA 2.186 60.258 58.100 -0.046 0.000 1.942 305 Y CB -1.382 37.041 38.460 -0.063 0.000 1.618 305 Y HN 2.649 nan 8.280 nan 0.000 0.642 306 G N -0.953 107.874 108.800 0.045 0.000 2.213 306 G HA2 -0.259 3.701 3.960 0.000 0.000 0.226 306 G HA3 -0.259 3.701 3.960 0.000 0.000 0.226 306 G C 0.151 175.045 174.900 -0.011 0.000 0.992 306 G CA 0.246 45.354 45.100 0.014 0.000 0.632 306 G HN 0.764 nan 8.290 nan 0.000 0.511 307 S N -0.593 115.093 115.700 -0.024 0.000 2.713 307 S HA 0.654 5.124 4.470 0.000 0.000 0.283 307 S C 0.673 175.256 174.600 -0.028 0.000 1.161 307 S CA 0.069 58.243 58.200 -0.045 0.000 0.999 307 S CB 1.331 64.468 63.200 -0.105 0.000 1.039 307 S HN 0.306 nan 8.310 nan 0.000 0.548 308 Q N 1.459 121.248 119.800 -0.018 0.000 2.241 308 Q HA 0.289 4.630 4.340 0.000 0.000 0.296 308 Q C 0.997 177.011 176.000 0.024 0.000 0.889 308 Q CA -0.110 55.695 55.803 0.003 0.000 1.089 308 Q CB 0.377 29.120 28.738 0.008 0.000 1.195 308 Q HN 0.994 nan 8.270 nan 0.000 0.451 309 G N 0.906 109.728 108.800 0.037 0.000 2.561 309 G HA2 -0.339 3.621 3.960 0.000 0.000 0.360 309 G HA3 -0.339 3.621 3.960 0.000 0.000 0.360 309 G C -0.049 174.842 174.900 -0.015 0.000 1.328 309 G CA 0.248 45.401 45.100 0.087 0.000 0.918 309 G HN 0.576 nan 8.290 nan 0.000 0.542 310 Y N 0.682 121.121 120.300 0.232 0.000 2.458 310 Y HA 0.310 4.860 4.550 0.000 0.000 0.256 310 Y C 1.501 177.552 175.900 0.251 0.000 1.159 310 Y CA 0.313 58.513 58.100 0.166 0.000 1.261 310 Y CB 0.391 38.860 38.460 0.015 0.000 1.119 310 Y HN 0.523 nan 8.280 nan 0.000 0.524 311 K N 0.777 121.408 120.400 0.386 0.000 3.156 311 K HA -0.259 4.061 4.320 0.000 0.000 0.266 311 K C -1.112 175.703 176.600 0.359 0.000 0.966 311 K CA 0.708 57.166 56.287 0.286 0.000 0.719 311 K CB -2.147 30.463 32.500 0.183 0.000 1.333 311 K HN 0.554 nan 8.250 nan 0.000 0.468 312 Y N -2.427 117.983 120.300 0.184 0.000 2.665 312 Y HA 0.583 5.133 4.550 0.000 0.000 0.336 312 Y C -0.419 175.581 175.900 0.167 0.000 1.085 312 Y CA -2.089 56.102 58.100 0.152 0.000 1.096 312 Y CB 1.040 39.585 38.460 0.140 0.000 1.301 312 Y HN -0.041 nan 8.280 nan 0.000 0.493 313 N N 1.577 120.254 118.700 -0.038 0.000 2.420 313 N HA 0.048 4.788 4.740 0.000 0.000 0.249 313 N C -1.795 173.532 175.510 -0.305 0.000 1.033 313 N CA -0.257 52.714 53.050 -0.133 0.000 0.944 313 N CB 0.405 38.880 38.487 -0.020 0.000 1.113 313 N HN 0.850 nan 8.380 nan 0.000 0.502 314 W N 4.675 125.678 121.300 -0.494 0.000 2.485 314 W HA 0.177 4.837 4.660 0.000 0.000 0.315 314 W C -0.243 176.157 176.519 -0.198 0.000 1.304 314 W CA -0.359 56.727 57.345 -0.433 0.000 1.345 314 W CB 0.343 29.591 29.460 -0.354 0.000 1.368 314 W HN 0.246 nan 8.180 nan 0.000 0.497 315 K N 5.978 126.018 120.400 -0.599 0.000 2.248 315 K HA 0.171 4.491 4.320 0.000 0.000 0.281 315 K C 0.834 176.910 176.600 -0.873 0.000 1.054 315 K CA -0.282 55.712 56.287 -0.489 0.000 0.903 315 K CB 1.231 33.543 32.500 -0.313 0.000 1.077 315 K HN 0.663 nan 8.250 nan 0.000 0.474 316 L N 2.110 123.014 121.223 -0.531 0.000 2.109 316 L HA -0.167 4.173 4.340 0.000 0.000 0.207 316 L C 0.488 177.183 176.870 -0.293 0.000 1.086 316 L CA 1.606 56.184 54.840 -0.438 0.000 0.760 316 L CB 0.126 42.196 42.059 0.019 0.000 0.910 316 L HN 0.724 nan 8.230 nan 0.000 0.437 317 D N -0.385 119.890 120.400 -0.208 0.000 2.221 317 D HA -0.251 4.389 4.640 0.000 0.000 0.204 317 D C 1.933 178.153 176.300 -0.133 0.000 0.982 317 D CA 1.117 55.039 54.000 -0.131 0.000 0.857 317 D CB 0.151 40.890 40.800 -0.102 0.000 0.934 317 D HN 0.376 nan 8.370 nan 0.000 0.475 318 E N 0.607 120.675 120.200 -0.221 0.000 2.028 318 E HA -0.018 4.332 4.350 0.000 0.000 0.190 318 E C 1.936 178.486 176.600 -0.084 0.000 0.984 318 E CA 1.302 57.607 56.400 -0.159 0.000 0.800 318 E CB -0.435 29.119 29.700 -0.243 0.000 0.758 318 E HN 0.135 nan 8.360 nan 0.000 0.448 319 A N 1.103 123.809 122.820 -0.188 0.000 2.024 319 A HA -0.191 4.129 4.320 0.000 0.000 0.220 319 A C 2.057 179.688 177.584 0.078 0.000 1.164 319 A CA 1.496 53.551 52.037 0.029 0.000 0.643 319 A CB -0.567 18.542 19.000 0.181 0.000 0.806 319 A HN 0.138 nan 8.150 nan 0.000 0.451 320 R N 0.497 121.003 120.500 0.011 0.000 2.193 320 R HA -0.025 4.316 4.340 0.000 0.000 0.229 320 R C 0.133 176.466 176.300 0.055 0.000 1.110 320 R CA 0.506 56.622 56.100 0.027 0.000 0.988 320 R CB -0.501 29.795 30.300 -0.006 0.000 0.871 320 R HN 0.507 nan 8.270 nan 0.000 0.458 321 K N 2.564 123.016 120.400 0.086 0.000 2.430 321 K HA -0.014 4.306 4.320 0.000 0.000 0.280 321 K C -0.049 176.615 176.600 0.107 0.000 1.063 321 K CA 0.125 56.510 56.287 0.163 0.000 1.071 321 K CB 0.154 32.858 32.500 0.340 0.000 0.899 321 K HN -0.032 nan 8.250 nan 0.000 0.473 322 N N 2.315 121.060 118.700 0.074 0.000 2.503 322 N HA 0.401 5.141 4.740 0.000 0.000 0.267 322 N C -0.420 175.019 175.510 -0.119 0.000 1.214 322 N CA -0.306 52.733 53.050 -0.019 0.000 0.959 322 N CB 0.585 39.071 38.487 -0.003 0.000 1.142 322 N HN 0.364 nan 8.380 nan 0.000 0.455 323 L N -2.303 118.785 121.223 -0.224 0.000 2.828 323 L HA 0.614 4.954 4.340 0.000 0.000 0.264 323 L C -1.451 175.304 176.870 -0.193 0.000 1.106 323 L CA -0.929 53.714 54.840 -0.329 0.000 0.955 323 L CB 0.964 42.567 42.059 -0.761 0.000 1.558 323 L HN 0.218 nan 8.230 nan 0.000 0.386 324 L N 1.806 122.950 121.223 -0.131 0.000 2.262 324 L HA 0.534 4.874 4.340 0.000 0.000 0.288 324 L C 0.294 177.187 176.870 0.037 0.000 1.035 324 L CA -0.562 54.256 54.840 -0.036 0.000 0.820 324 L CB 1.168 43.233 42.059 0.010 0.000 1.204 324 L HN 0.673 nan 8.230 nan 0.000 0.424 325 R N 1.510 122.039 120.500 0.048 0.000 3.150 325 R HA -0.167 4.173 4.340 0.000 0.000 0.279 325 R C 1.255 177.544 176.300 -0.018 0.000 0.742 325 R CA 0.886 56.989 56.100 0.005 0.000 1.080 325 R CB 0.385 30.739 30.300 0.091 0.000 0.918 325 R HN 0.797 nan 8.270 nan 0.000 0.386 326 T N 0.720 115.182 114.554 -0.154 0.000 3.067 326 T HA 0.023 4.373 4.350 0.000 0.000 0.257 326 T C -0.006 174.665 174.700 -0.048 0.000 1.105 326 T CA 0.655 62.676 62.100 -0.133 0.000 1.104 326 T CB -0.175 68.628 68.868 -0.108 0.000 0.925 326 T HN 0.848 nan 8.240 nan 0.000 0.498 327 H N -1.867 117.272 119.070 0.115 0.000 3.064 327 H HA 0.484 5.040 4.556 0.000 0.000 0.352 327 H C 0.552 175.918 175.328 0.064 0.000 1.260 327 H CA -0.673 55.448 56.048 0.121 0.000 1.160 327 H CB 0.386 30.251 29.762 0.172 0.000 1.879 327 H HN -0.037 nan 8.280 nan 0.000 0.544 328 T N -2.056 112.631 114.554 0.221 0.000 3.051 328 T HA -0.122 4.229 4.350 0.000 0.000 0.269 328 T C 1.241 175.980 174.700 0.065 0.000 1.127 328 T CA 1.297 63.460 62.100 0.104 0.000 1.107 328 T CB -0.692 68.198 68.868 0.037 0.000 0.898 328 T HN 0.651 nan 8.240 nan 0.000 0.517 329 T N 2.799 117.365 114.554 0.020 0.000 2.759 329 T HA -0.173 4.178 4.350 0.000 0.000 0.269 329 T C 2.420 177.079 174.700 -0.069 0.000 1.042 329 T CA 1.712 63.723 62.100 -0.148 0.000 1.140 329 T CB -0.613 67.897 68.868 -0.598 0.000 0.864 329 T HN 0.800 nan 8.240 nan 0.000 0.455 330 S N 2.203 117.974 115.700 0.120 0.000 2.370 330 S HA -0.105 4.365 4.470 0.000 0.000 0.226 330 S C 2.453 177.068 174.600 0.025 0.000 1.033 330 S CA 1.108 59.384 58.200 0.128 0.000 1.011 330 S CB -0.794 62.506 63.200 0.167 0.000 0.852 330 S HN 0.526 nan 8.310 nan 0.000 0.457 331 A N 1.734 124.546 122.820 -0.015 0.000 1.948 331 A HA -0.063 4.257 4.320 0.000 0.000 0.220 331 A C 2.474 179.996 177.584 -0.104 0.000 1.177 331 A CA 2.098 54.078 52.037 -0.094 0.000 0.636 331 A CB -1.277 17.668 19.000 -0.091 0.000 0.815 331 A HN 0.598 nan 8.150 nan 0.000 0.449 332 S N -0.268 115.401 115.700 -0.053 0.000 2.383 332 S HA 0.036 4.506 4.470 0.000 0.000 0.227 332 S C 2.308 176.895 174.600 -0.022 0.000 1.026 332 S CA 1.000 59.191 58.200 -0.015 0.000 0.981 332 S CB -0.467 62.775 63.200 0.070 0.000 0.818 332 S HN 0.815 nan 8.310 nan 0.000 0.472 333 A N 2.676 125.478 122.820 -0.032 0.000 1.883 333 A HA -0.173 4.147 4.320 0.000 0.000 0.217 333 A C 2.199 179.909 177.584 0.210 0.000 1.186 333 A CA 1.286 53.368 52.037 0.076 0.000 0.624 333 A CB -0.511 18.608 19.000 0.198 0.000 0.822 333 A HN 0.316 nan 8.150 nan 0.000 0.444 334 R N -0.674 119.835 120.500 0.015 0.000 2.103 334 R HA -0.181 4.159 4.340 0.000 0.000 0.234 334 R C 2.571 178.827 176.300 -0.074 0.000 1.132 334 R CA 1.544 57.476 56.100 -0.280 0.000 0.925 334 R CB -1.168 28.820 30.300 -0.520 0.000 0.842 334 R HN 0.529 nan 8.270 nan 0.000 0.430 335 A N 1.582 124.323 122.820 -0.131 0.000 1.915 335 A HA -0.210 4.111 4.320 0.000 0.000 0.220 335 A C 2.436 180.039 177.584 0.031 0.000 1.198 335 A CA 1.709 53.646 52.037 -0.168 0.000 0.647 335 A CB -0.853 17.944 19.000 -0.338 0.000 0.825 335 A HN 0.250 nan 8.150 nan 0.000 0.456 336 L N -2.564 118.733 121.223 0.123 0.000 2.046 336 L HA -0.199 4.141 4.340 0.000 0.000 0.208 336 L C 2.599 179.547 176.870 0.131 0.000 1.077 336 L CA 1.905 56.850 54.840 0.175 0.000 0.747 336 L CB -0.647 41.490 42.059 0.130 0.000 0.896 336 L HN 0.622 nan 8.230 nan 0.000 0.432 337 Y N 0.808 121.125 120.300 0.028 0.000 2.128 337 Y HA -0.304 4.246 4.550 0.000 0.000 0.284 337 Y C 2.837 178.735 175.900 -0.004 0.000 1.154 337 Y CA 1.628 59.710 58.100 -0.029 0.000 1.149 337 Y CB -0.163 38.330 38.460 0.054 0.000 0.976 337 Y HN -0.040 nan 8.280 nan 0.000 0.505 338 R N -0.352 120.242 120.500 0.156 0.000 2.094 338 R HA -0.224 4.116 4.340 0.000 0.000 0.239 338 R C 2.230 178.515 176.300 -0.025 0.000 1.137 338 R CA 1.808 57.940 56.100 0.054 0.000 0.943 338 R CB -0.821 29.498 30.300 0.032 0.000 0.850 338 R HN 0.438 nan 8.270 nan 0.000 0.433 339 L N 0.715 121.960 121.223 0.037 0.000 2.043 339 L HA -0.162 4.178 4.340 0.000 0.000 0.212 339 L C 2.135 179.024 176.870 0.031 0.000 1.075 339 L CA 2.165 57.044 54.840 0.066 0.000 0.752 339 L CB -0.645 41.522 42.059 0.180 0.000 0.891 339 L HN 0.172 nan 8.230 nan 0.000 0.432 340 A N -1.294 121.509 122.820 -0.029 0.000 2.131 340 A HA -0.183 4.137 4.320 0.000 0.000 0.220 340 A C 1.986 179.497 177.584 -0.123 0.000 1.158 340 A CA 1.505 53.499 52.037 -0.071 0.000 0.665 340 A CB -0.442 18.436 19.000 -0.204 0.000 0.795 340 A HN 0.663 nan 8.150 nan 0.000 0.460 341 Q N 0.106 119.804 119.800 -0.169 0.000 2.424 341 Q HA 0.102 4.442 4.340 0.000 0.000 0.204 341 Q C 0.073 176.043 176.000 -0.051 0.000 0.933 341 Q CA 0.325 56.049 55.803 -0.132 0.000 0.929 341 Q CB -0.104 28.544 28.738 -0.150 0.000 1.037 341 Q HN 0.588 nan 8.270 nan 0.000 0.511 342 K N 1.909 122.291 120.400 -0.029 0.000 2.451 342 K HA -0.014 4.306 4.320 0.000 0.000 0.280 342 K C 1.105 177.705 176.600 -0.001 0.000 1.020 342 K CA -0.127 56.148 56.287 -0.020 0.000 1.008 342 K CB 0.722 33.197 32.500 -0.041 0.000 0.917 342 K HN -0.101 nan 8.250 nan 0.000 0.478 343 K N 1.871 122.269 120.400 -0.004 0.000 1.974 343 K HA -0.190 4.130 4.320 0.000 0.000 0.233 343 K C -1.172 175.443 176.600 0.025 0.000 1.017 343 K CA 1.703 57.995 56.287 0.007 0.000 1.030 343 K CB -1.720 30.781 32.500 0.001 0.000 0.728 343 K HN 0.627 nan 8.250 nan 0.000 0.455 344 P HA 0.198 nan 4.420 nan 0.000 0.292 344 P C -0.665 176.681 177.300 0.076 0.000 1.300 344 P CA -0.782 62.355 63.100 0.061 0.000 0.900 344 P CB 0.817 32.543 31.700 0.043 0.000 1.139 345 F N 1.479 121.436 119.950 0.013 0.000 2.506 345 F HA 0.381 4.908 4.527 0.000 0.000 0.351 345 F C 0.178 175.969 175.800 -0.016 0.000 1.136 345 F CA 0.934 58.937 58.000 0.004 0.000 1.298 345 F CB 0.780 39.803 39.000 0.038 0.000 1.145 345 F HN 0.301 nan 8.300 nan 0.000 0.593 346 T N 7.632 121.417 114.554 -1.282 0.000 3.011 346 T HA 0.387 4.737 4.350 0.000 0.000 0.303 346 T C -2.903 171.011 174.700 -1.310 0.000 0.997 346 T CA -1.867 59.675 62.100 -0.930 0.000 1.007 346 T CB 1.074 69.671 68.868 -0.452 0.000 1.017 346 T HN 0.522 nan 8.240 nan 0.000 0.443 347 P HA 0.276 nan 4.420 nan 0.000 0.266 347 P C -0.425 176.636 177.300 -0.399 0.000 1.193 347 P CA -0.071 62.773 63.100 -0.427 0.000 0.770 347 P CB 0.750 32.326 31.700 -0.206 0.000 0.836 348 V N -1.080 118.619 119.914 -0.359 0.000 3.181 348 V HA 0.692 4.812 4.120 0.000 0.000 0.307 348 V C -1.043 174.752 176.094 -0.499 0.000 1.310 348 V CA -1.084 60.924 62.300 -0.487 0.000 1.067 348 V CB 2.298 33.646 31.823 -0.791 0.000 1.081 348 V HN 0.393 nan 8.190 nan 0.000 0.453 349 K N 1.074 121.127 120.400 -0.578 0.000 2.687 349 K HA 0.615 4.936 4.320 0.000 0.000 0.249 349 K C -2.146 174.389 176.600 -0.108 0.000 0.994 349 K CA -0.353 55.618 56.287 -0.527 0.000 0.913 349 K CB 1.767 33.638 32.500 -1.049 0.000 1.202 349 K HN 0.684 nan 8.250 nan 0.000 0.460 350 Y N 1.990 122.448 120.300 0.264 0.000 2.528 350 Y HA 0.633 5.183 4.550 0.000 0.000 0.335 350 Y C -0.048 176.034 175.900 0.303 0.000 1.093 350 Y CA -1.403 56.837 58.100 0.233 0.000 1.134 350 Y CB 1.141 39.640 38.460 0.064 0.000 1.253 350 Y HN 0.507 nan 8.280 nan 0.000 0.478 351 F N -1.140 118.828 119.950 0.030 0.000 2.713 351 F HA 0.814 5.341 4.527 0.000 0.000 0.311 351 F C -1.373 174.201 175.800 -0.377 0.000 1.141 351 F CA -1.147 56.536 58.000 -0.529 0.000 0.939 351 F CB 1.849 40.007 39.000 -1.405 0.000 1.325 351 F HN 0.442 nan 8.300 nan 0.000 0.453 352 S N 1.845 117.287 115.700 -0.430 0.000 2.570 352 S HA 0.671 5.141 4.470 0.000 0.000 0.286 352 S C -1.674 172.873 174.600 -0.087 0.000 1.143 352 S CA -0.811 57.169 58.200 -0.367 0.000 0.921 352 S CB 0.896 63.919 63.200 -0.296 0.000 1.108 352 S HN 0.893 nan 8.310 nan 0.000 0.456 353 I N 2.323 122.900 120.570 0.012 0.000 2.405 353 I HA 0.525 4.695 4.170 0.000 0.000 0.280 353 I C -0.766 175.397 176.117 0.076 0.000 1.027 353 I CA -0.165 61.191 61.300 0.094 0.000 1.161 353 I CB 1.183 39.296 38.000 0.188 0.000 1.300 353 I HN 0.667 nan 8.210 nan 0.000 0.463 354 D N 3.966 124.393 120.400 0.046 0.000 2.523 354 D HA 0.363 5.003 4.640 0.000 0.000 0.236 354 D C -0.375 175.868 176.300 -0.094 0.000 1.094 354 D CA -0.680 53.335 54.000 0.024 0.000 0.942 354 D CB 2.290 43.106 40.800 0.027 0.000 1.447 354 D HN 0.310 nan 8.370 nan 0.000 0.479 355 R N 0.941 121.289 120.500 -0.252 0.000 2.594 355 R HA 0.513 4.853 4.340 0.000 0.000 0.272 355 R C -1.303 174.587 176.300 -0.683 0.000 1.074 355 R CA -0.147 55.544 56.100 -0.683 0.000 1.105 355 R CB 0.417 30.219 30.300 -0.830 0.000 1.008 355 R HN 0.229 nan 8.270 nan 0.000 0.472 356 V N 5.382 124.736 119.914 -0.934 0.000 2.655 356 V HA 0.298 4.418 4.120 0.000 0.000 0.301 356 V C -0.995 174.402 176.094 -1.162 0.000 1.082 356 V CA -0.785 61.024 62.300 -0.818 0.000 0.899 356 V CB 1.509 33.151 31.823 -0.302 0.000 1.014 356 V HN 0.591 nan 8.190 nan 0.000 0.429 357 F N 3.588 123.297 119.950 -0.403 0.000 2.412 357 F HA 0.675 5.202 4.527 0.000 0.000 0.348 357 F C 0.826 176.424 175.800 -0.337 0.000 1.102 357 F CA -0.282 57.532 58.000 -0.311 0.000 1.196 357 F CB 0.711 39.687 39.000 -0.041 0.000 1.144 357 F HN 0.245 nan 8.300 nan 0.000 0.541 358 R N 1.382 121.695 120.500 -0.312 0.000 2.574 358 R HA 0.169 4.509 4.340 0.000 0.000 0.288 358 R C -0.095 175.880 176.300 -0.542 0.000 1.004 358 R CA -0.646 55.246 56.100 -0.346 0.000 0.895 358 R CB 1.780 32.003 30.300 -0.128 0.000 1.191 358 R HN 0.727 nan 8.270 nan 0.000 0.444 359 N N 1.883 120.144 118.700 -0.731 0.000 2.362 359 N HA -0.066 4.674 4.740 0.000 0.000 0.204 359 N C 0.440 175.843 175.510 -0.177 0.000 1.166 359 N CA -0.088 52.562 53.050 -0.666 0.000 0.831 359 N CB 0.565 38.663 38.487 -0.649 0.000 1.008 359 N HN 0.470 nan 8.380 nan 0.000 0.472 360 E N 0.552 120.697 120.200 -0.092 0.000 1.998 360 E HA -0.170 4.180 4.350 0.000 0.000 0.221 360 E C 0.464 177.088 176.600 0.040 0.000 1.018 360 E CA 1.481 57.890 56.400 0.016 0.000 0.891 360 E CB -0.475 29.274 29.700 0.082 0.000 0.807 360 E HN 0.467 nan 8.360 nan 0.000 0.523 361 T N -1.869 112.723 114.554 0.063 0.000 3.798 361 T HA 0.423 4.773 4.350 0.000 0.000 0.339 361 T C -0.019 174.729 174.700 0.080 0.000 0.967 361 T CA -0.662 61.479 62.100 0.068 0.000 1.046 361 T CB 0.021 68.924 68.868 0.060 0.000 1.092 361 T HN 0.124 nan 8.240 nan 0.000 0.465 362 L N 2.779 124.051 121.223 0.081 0.000 2.771 362 L HA 0.269 4.609 4.340 0.000 0.000 0.278 362 L C 0.402 177.315 176.870 0.072 0.000 1.175 362 L CA 0.346 55.234 54.840 0.081 0.000 0.973 362 L CB -0.597 41.508 42.059 0.077 0.000 1.286 362 L HN 0.715 nan 8.230 nan 0.000 0.481 363 D N 1.827 122.274 120.400 0.078 0.000 2.636 363 D HA 0.653 5.293 4.640 0.000 0.000 0.275 363 D C 0.209 176.550 176.300 0.068 0.000 1.130 363 D CA 0.025 54.070 54.000 0.075 0.000 1.031 363 D CB 1.830 42.687 40.800 0.096 0.000 1.451 363 D HN 0.271 nan 8.370 nan 0.000 0.505 364 A N -0.740 122.118 122.820 0.063 0.000 2.140 364 A HA 0.159 4.479 4.320 0.000 0.000 0.209 364 A C 1.606 179.232 177.584 0.070 0.000 1.181 364 A CA 0.834 52.902 52.037 0.053 0.000 0.824 364 A CB -0.108 18.915 19.000 0.038 0.000 0.879 364 A HN 0.513 nan 8.150 nan 0.000 0.480 365 T N -0.855 113.753 114.554 0.090 0.000 2.781 365 T HA 0.115 4.466 4.350 0.000 0.000 0.252 365 T C 0.462 175.298 174.700 0.228 0.000 1.039 365 T CA 1.129 63.297 62.100 0.112 0.000 1.147 365 T CB -0.196 68.717 68.868 0.074 0.000 0.865 365 T HN 0.506 nan 8.240 nan 0.000 0.423 366 H N -0.808 118.293 119.070 0.051 0.000 2.821 366 H HA 0.651 5.207 4.556 0.000 0.000 0.373 366 H C -0.491 174.901 175.328 0.108 0.000 1.165 366 H CA -0.917 55.180 56.048 0.081 0.000 1.154 366 H CB 0.960 30.769 29.762 0.078 0.000 1.765 366 H HN 0.036 nan 8.280 nan 0.000 0.549 367 L N 0.706 121.949 121.223 0.033 0.000 2.751 367 L HA 0.465 4.805 4.340 0.000 0.000 0.241 367 L C 1.352 178.259 176.870 0.061 0.000 1.146 367 L CA -0.177 54.690 54.840 0.045 0.000 0.879 367 L CB 0.328 42.389 42.059 0.003 0.000 1.687 367 L HN 0.722 nan 8.230 nan 0.000 0.527 368 A N -0.566 122.273 122.820 0.033 0.000 1.943 368 A HA 0.036 4.356 4.320 0.000 0.000 0.213 368 A C 0.408 177.914 177.584 -0.131 0.000 1.181 368 A CA 0.676 52.732 52.037 0.032 0.000 0.653 368 A CB -0.189 18.907 19.000 0.159 0.000 0.833 368 A HN 0.749 nan 8.150 nan 0.000 0.451 369 E N -0.981 119.082 120.200 -0.228 0.000 2.292 369 E HA 0.602 4.952 4.350 0.000 0.000 0.272 369 E C -0.986 175.301 176.600 -0.523 0.000 0.881 369 E CA -0.961 55.083 56.400 -0.593 0.000 0.754 369 E CB 1.579 30.983 29.700 -0.494 0.000 1.201 369 E HN 0.324 nan 8.360 nan 0.000 0.425 370 F N -1.121 118.632 119.950 -0.329 0.000 2.869 370 F HA 0.609 5.136 4.527 0.000 0.000 0.325 370 F C -1.091 174.544 175.800 -0.275 0.000 1.184 370 F CA -1.458 56.431 58.000 -0.185 0.000 0.951 370 F CB 0.549 39.434 39.000 -0.193 0.000 1.421 370 F HN 0.373 nan 8.300 nan 0.000 0.501 371 H N 0.144 119.357 119.070 0.238 0.000 2.457 371 H HA 0.564 5.120 4.556 0.000 0.000 0.335 371 H C -1.049 174.378 175.328 0.165 0.000 1.115 371 H CA -0.674 55.446 56.048 0.119 0.000 1.219 371 H CB 1.566 31.337 29.762 0.015 0.000 1.471 371 H HN 0.664 nan 8.280 nan 0.000 0.491 372 Q N 3.461 123.387 119.800 0.209 0.000 2.321 372 Q HA 0.424 4.764 4.340 0.000 0.000 0.270 372 Q C -1.090 174.952 176.000 0.071 0.000 1.032 372 Q CA -0.945 54.938 55.803 0.133 0.000 0.784 372 Q CB 1.784 30.642 28.738 0.201 0.000 1.264 372 Q HN 0.806 nan 8.270 nan 0.000 0.448 373 I N 0.761 121.350 120.570 0.033 0.000 2.437 373 I HA 0.672 4.842 4.170 0.000 0.000 0.298 373 I C -1.140 174.958 176.117 -0.032 0.000 0.984 373 I CA -0.434 60.892 61.300 0.044 0.000 1.214 373 I CB 1.804 39.886 38.000 0.138 0.000 1.365 373 I HN 0.766 nan 8.210 nan 0.000 0.469 374 E N 4.156 124.274 120.200 -0.137 0.000 2.314 374 E HA 0.706 5.056 4.350 0.000 0.000 0.272 374 E C -1.272 175.005 176.600 -0.538 0.000 0.884 374 E CA -0.931 55.292 56.400 -0.295 0.000 0.753 374 E CB 2.183 31.794 29.700 -0.148 0.000 1.213 374 E HN 0.981 nan 8.360 nan 0.000 0.432 375 G N 1.618 109.870 108.800 -0.912 0.000 2.566 375 G HA2 0.569 4.529 3.960 0.000 0.000 0.311 375 G HA3 0.569 4.529 3.960 0.000 0.000 0.311 375 G C -1.516 173.137 174.900 -0.411 0.000 1.322 375 G CA -0.542 43.954 45.100 -1.007 0.000 0.969 375 G HN 0.426 nan 8.290 nan 0.000 0.490 376 V N 2.231 122.244 119.914 0.164 0.000 2.760 376 V HA 0.778 4.898 4.120 0.000 0.000 0.309 376 V C -1.301 175.033 176.094 0.400 0.000 1.077 376 V CA -0.588 61.904 62.300 0.320 0.000 0.910 376 V CB 2.000 34.020 31.823 0.328 0.000 1.008 376 V HN 0.613 nan 8.190 nan 0.000 0.424 377 V N 5.901 126.001 119.914 0.311 0.000 2.487 377 V HA 0.899 5.019 4.120 0.000 0.000 0.298 377 V C 0.180 176.330 176.094 0.094 0.000 1.028 377 V CA 0.086 62.469 62.300 0.139 0.000 0.860 377 V CB 1.663 33.586 31.823 0.165 0.000 0.991 377 V HN 1.274 nan 8.190 nan 0.000 0.427 378 A N 3.509 126.345 122.820 0.026 0.000 2.340 378 A HA 0.814 5.134 4.320 0.000 0.000 0.297 378 A C -0.881 176.776 177.584 0.121 0.000 1.195 378 A CA -0.302 51.800 52.037 0.109 0.000 0.769 378 A CB 1.135 20.247 19.000 0.186 0.000 1.163 378 A HN 0.747 nan 8.150 nan 0.000 0.472 379 D N 0.033 120.470 120.400 0.062 0.000 2.895 379 D HA 0.353 4.993 4.640 0.000 0.000 0.320 379 D C -0.901 175.371 176.300 -0.047 0.000 1.249 379 D CA -0.373 53.618 54.000 -0.016 0.000 0.997 379 D CB 0.913 41.672 40.800 -0.067 0.000 1.430 379 D HN 0.646 nan 8.370 nan 0.000 0.558 380 H N -0.757 118.336 119.070 0.038 0.000 2.517 380 H HA 0.481 5.037 4.556 0.000 0.000 0.317 380 H C 0.645 175.983 175.328 0.016 0.000 1.080 380 H CA 0.005 56.048 56.048 -0.007 0.000 1.301 380 H CB 1.362 31.127 29.762 0.005 0.000 1.425 380 H HN 0.570 nan 8.280 nan 0.000 0.471 381 G N 3.725 112.612 108.800 0.146 0.000 2.323 381 G HA2 -0.282 3.678 3.960 0.000 0.000 0.292 381 G HA3 -0.282 3.678 3.960 0.000 0.000 0.292 381 G C -0.065 174.948 174.900 0.187 0.000 1.040 381 G CA -0.215 44.958 45.100 0.123 0.000 0.942 381 G HN 0.476 nan 8.290 nan 0.000 0.506 382 L N 0.776 122.108 121.223 0.182 0.000 2.397 382 L HA 0.550 4.890 4.340 0.000 0.000 0.271 382 L C 1.357 178.393 176.870 0.276 0.000 1.148 382 L CA 0.173 55.223 54.840 0.350 0.000 0.825 382 L CB 1.018 43.180 42.059 0.171 0.000 1.117 382 L HN 0.479 nan 8.230 nan 0.000 0.456 383 T N -0.761 113.946 114.554 0.255 0.000 2.949 383 T HA 0.281 4.631 4.350 0.000 0.000 0.287 383 T C 0.719 175.376 174.700 -0.072 0.000 1.034 383 T CA -0.881 61.176 62.100 -0.072 0.000 1.018 383 T CB 1.574 70.268 68.868 -0.290 0.000 1.135 383 T HN 0.402 nan 8.240 nan 0.000 0.532 384 L N 1.701 122.869 121.223 -0.092 0.000 2.079 384 L HA 0.141 4.481 4.340 0.000 0.000 0.210 384 L C 2.490 179.262 176.870 -0.164 0.000 1.081 384 L CA 2.556 57.333 54.840 -0.105 0.000 0.752 384 L CB -1.288 40.707 42.059 -0.106 0.000 0.896 384 L HN 0.993 nan 8.230 nan 0.000 0.433 385 G N -2.011 106.669 108.800 -0.201 0.000 2.422 385 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 385 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 385 G C 1.360 176.174 174.900 -0.143 0.000 1.146 385 G CA 1.100 46.072 45.100 -0.214 0.000 0.769 385 G HN 0.610 nan 8.290 nan 0.000 0.547 386 H N -0.718 118.310 119.070 -0.069 0.000 2.321 386 H HA 0.009 4.565 4.556 0.000 0.000 0.300 386 H C 2.511 177.799 175.328 -0.067 0.000 1.087 386 H CA 0.748 56.770 56.048 -0.045 0.000 1.319 386 H CB -0.015 29.738 29.762 -0.015 0.000 1.379 386 H HN 0.134 nan 8.280 nan 0.000 0.501 387 L N 0.762 122.018 121.223 0.055 0.000 2.013 387 L HA -0.256 4.084 4.340 0.000 0.000 0.212 387 L C 2.034 178.818 176.870 -0.144 0.000 1.073 387 L CA 1.848 56.670 54.840 -0.030 0.000 0.753 387 L CB -0.646 41.386 42.059 -0.045 0.000 0.890 387 L HN 0.444 nan 8.230 nan 0.000 0.432 388 M N -0.762 118.690 119.600 -0.247 0.000 2.086 388 M HA -0.139 4.341 4.480 0.000 0.000 0.261 388 M C 2.169 178.416 176.300 -0.088 0.000 1.067 388 M CA 1.869 56.932 55.300 -0.394 0.000 1.116 388 M CB -0.894 31.330 32.600 -0.627 0.000 1.348 388 M HN 0.378 nan 8.290 nan 0.000 0.407 389 G N -0.241 108.536 108.800 -0.038 0.000 2.446 389 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 389 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 389 G C 1.444 176.358 174.900 0.023 0.000 1.168 389 G CA 1.181 46.301 45.100 0.033 0.000 0.771 389 G HN 0.327 nan 8.290 nan 0.000 0.551 390 V N 0.944 120.846 119.914 -0.019 0.000 2.287 390 V HA -0.158 3.962 4.120 0.000 0.000 0.248 390 V C 2.927 178.891 176.094 -0.216 0.000 1.053 390 V CA 1.610 63.863 62.300 -0.079 0.000 1.027 390 V CB -0.561 31.207 31.823 -0.092 0.000 0.646 390 V HN 0.346 nan 8.190 nan 0.000 0.447 391 L N -0.397 120.652 121.223 -0.289 0.000 2.043 391 L HA -0.252 4.088 4.340 0.000 0.000 0.212 391 L C 2.786 179.745 176.870 0.147 0.000 1.075 391 L CA 2.085 56.790 54.840 -0.224 0.000 0.752 391 L CB -0.559 41.517 42.059 0.027 0.000 0.891 391 L HN 0.296 nan 8.230 nan 0.000 0.432 392 R N 0.056 120.666 120.500 0.184 0.000 2.073 392 R HA -0.230 4.110 4.340 0.000 0.000 0.234 392 R C 2.206 178.592 176.300 0.142 0.000 1.134 392 R CA 1.751 57.979 56.100 0.212 0.000 0.952 392 R CB -0.058 30.351 30.300 0.181 0.000 0.850 392 R HN 0.178 nan 8.270 nan 0.000 0.433 393 E N -0.176 120.070 120.200 0.076 0.000 2.077 393 E HA -0.191 4.160 4.350 0.000 0.000 0.193 393 E C 1.505 178.103 176.600 -0.003 0.000 0.989 393 E CA 1.358 57.780 56.400 0.037 0.000 0.800 393 E CB -0.327 29.395 29.700 0.036 0.000 0.746 393 E HN 0.360 nan 8.360 nan 0.000 0.452 394 F N -0.406 119.414 119.950 -0.217 0.000 2.051 394 F HA -0.133 4.394 4.527 0.000 0.000 0.296 394 F C 1.659 177.235 175.800 -0.375 0.000 1.122 394 F CA 1.452 59.223 58.000 -0.382 0.000 1.201 394 F CB -0.490 38.153 39.000 -0.595 0.000 0.978 394 F HN 0.017 nan 8.300 nan 0.000 0.472 395 F N 0.130 120.193 119.950 0.188 0.000 2.722 395 F HA -0.117 4.410 4.527 0.000 0.000 0.298 395 F C 2.220 177.984 175.800 -0.060 0.000 1.175 395 F CA 1.209 59.251 58.000 0.070 0.000 1.462 395 F CB -0.714 38.368 39.000 0.137 0.000 1.111 395 F HN -0.026 nan 8.300 nan 0.000 0.592 396 T N -0.929 113.649 114.554 0.041 0.000 2.976 396 T HA -0.065 4.286 4.350 0.000 0.000 0.257 396 T C 1.707 176.345 174.700 -0.102 0.000 1.051 396 T CA 0.684 62.783 62.100 -0.002 0.000 1.141 396 T CB -0.016 68.854 68.868 0.005 0.000 0.881 396 T HN 0.165 nan 8.240 nan 0.000 0.461 397 K N 0.722 120.993 120.400 -0.215 0.000 2.555 397 K HA 0.149 4.469 4.320 0.000 0.000 0.193 397 K C 0.742 177.129 176.600 -0.355 0.000 1.032 397 K CA 0.291 56.407 56.287 -0.284 0.000 1.004 397 K CB 0.108 32.387 32.500 -0.368 0.000 0.804 397 K HN 0.127 nan 8.250 nan 0.000 0.496 398 L N -0.431 120.606 121.223 -0.309 0.000 2.766 398 L HA 0.240 4.580 4.340 0.000 0.000 0.242 398 L C 0.408 177.217 176.870 -0.102 0.000 1.136 398 L CA 0.416 55.088 54.840 -0.280 0.000 0.933 398 L CB 0.596 42.494 42.059 -0.268 0.000 1.241 398 L HN 0.281 nan 8.230 nan 0.000 0.522 399 G N 1.295 110.053 108.800 -0.071 0.000 2.417 399 G HA2 -0.226 3.734 3.960 0.000 0.000 0.291 399 G HA3 -0.226 3.734 3.960 0.000 0.000 0.291 399 G C -0.192 174.719 174.900 0.019 0.000 1.094 399 G CA 0.336 45.420 45.100 -0.028 0.000 1.146 399 G HN 0.232 nan 8.290 nan 0.000 0.519 400 I N -0.371 120.232 120.570 0.055 0.000 2.644 400 I HA 0.426 4.597 4.170 0.000 0.000 0.291 400 I C 0.702 176.861 176.117 0.071 0.000 1.180 400 I CA -0.771 60.571 61.300 0.071 0.000 1.040 400 I CB 2.244 40.314 38.000 0.117 0.000 1.255 400 I HN 0.085 nan 8.210 nan 0.000 0.422 401 T N 1.145 115.729 114.554 0.049 0.000 2.964 401 T HA 0.072 4.422 4.350 0.000 0.000 0.250 401 T C 0.615 175.360 174.700 0.075 0.000 0.982 401 T CA -0.038 62.097 62.100 0.058 0.000 0.959 401 T CB 0.245 69.139 68.868 0.043 0.000 1.141 401 T HN 0.422 nan 8.240 nan 0.000 0.494 402 Q N 2.167 122.016 119.800 0.081 0.000 2.613 402 Q HA 0.272 4.613 4.340 0.000 0.000 0.228 402 Q C -0.760 175.393 176.000 0.255 0.000 1.318 402 Q CA 0.333 56.242 55.803 0.176 0.000 0.907 402 Q CB -0.420 28.355 28.738 0.062 0.000 1.593 402 Q HN 0.497 nan 8.270 nan 0.000 0.559 403 L N 2.442 123.743 121.223 0.129 0.000 2.313 403 L HA 0.483 4.823 4.340 0.000 0.000 0.283 403 L C 0.068 176.756 176.870 -0.303 0.000 1.013 403 L CA -0.380 54.401 54.840 -0.097 0.000 0.816 403 L CB 1.390 43.316 42.059 -0.221 0.000 1.236 403 L HN 0.264 nan 8.230 nan 0.000 0.419 404 R N 3.155 123.363 120.500 -0.487 0.000 2.538 404 R HA 0.509 4.849 4.340 0.000 0.000 0.292 404 R C -1.437 174.497 176.300 -0.611 0.000 1.008 404 R CA -0.584 55.131 56.100 -0.642 0.000 0.896 404 R CB 2.156 31.894 30.300 -0.937 0.000 1.187 404 R HN 0.296 nan 8.270 nan 0.000 0.440 405 F N 1.816 121.710 119.950 -0.093 0.000 2.399 405 F HA 0.487 5.014 4.527 0.000 0.000 0.328 405 F C 0.533 176.286 175.800 -0.079 0.000 1.084 405 F CA -0.468 57.523 58.000 -0.014 0.000 1.053 405 F CB 1.231 40.227 39.000 -0.007 0.000 1.209 405 F HN 0.156 nan 8.300 nan 0.000 0.502 406 K N 2.620 123.134 120.400 0.189 0.000 2.498 406 K HA 0.527 4.847 4.320 0.000 0.000 0.254 406 K C -3.156 173.513 176.600 0.114 0.000 0.933 406 K CA -2.035 54.278 56.287 0.042 0.000 0.806 406 K CB 2.398 34.827 32.500 -0.118 0.000 1.301 406 K HN 0.172 nan 8.250 nan 0.000 0.432 407 P HA 0.189 nan 4.420 nan 0.000 0.270 407 P C -1.305 176.057 177.300 0.103 0.000 1.223 407 P CA -0.145 62.998 63.100 0.072 0.000 0.785 407 P CB 1.220 32.942 31.700 0.037 0.000 0.923 408 A N 1.283 124.175 122.820 0.120 0.000 2.524 408 A HA 0.688 5.008 4.320 0.000 0.000 0.303 408 A C -2.103 175.602 177.584 0.202 0.000 1.195 408 A CA -0.260 51.866 52.037 0.149 0.000 0.651 408 A CB 0.773 19.862 19.000 0.148 0.000 1.323 408 A HN 0.414 nan 8.150 nan 0.000 0.479 409 Y N 1.418 121.737 120.300 0.032 0.000 2.421 409 Y HA 0.681 5.231 4.550 0.000 0.000 0.339 409 Y C -1.463 174.415 175.900 -0.037 0.000 0.996 409 Y CA -1.554 56.550 58.100 0.006 0.000 1.046 409 Y CB 1.838 40.307 38.460 0.015 0.000 1.226 409 Y HN 0.631 nan 8.280 nan 0.000 0.445 410 N N 7.406 125.641 118.700 -0.776 0.000 2.336 410 N HA 0.276 5.016 4.740 0.000 0.000 0.290 410 N C -2.574 172.278 175.510 -1.096 0.000 1.058 410 N CA -1.706 50.781 53.050 -0.937 0.000 0.865 410 N CB 2.556 40.686 38.487 -0.594 0.000 1.581 410 N HN 0.316 nan 8.380 nan 0.000 0.480 411 P HA -0.122 nan 4.420 nan 0.000 0.217 411 P C 0.124 177.360 177.300 -0.108 0.000 1.148 411 P CA 1.487 64.279 63.100 -0.512 0.000 0.828 411 P CB -0.033 31.394 31.700 -0.456 0.000 0.783 412 Y N -1.699 118.656 120.300 0.092 0.000 2.801 412 Y HA 0.523 5.073 4.550 0.000 0.000 0.318 412 Y C -0.183 175.895 175.900 0.297 0.000 1.073 412 Y CA -1.292 56.953 58.100 0.242 0.000 1.360 412 Y CB -1.249 37.358 38.460 0.245 0.000 1.220 412 Y HN -0.208 nan 8.280 nan 0.000 0.536 413 T N -3.020 111.671 114.554 0.229 0.000 3.071 413 T HA 0.296 4.646 4.350 0.000 0.000 0.311 413 T C 0.200 174.979 174.700 0.131 0.000 1.042 413 T CA -0.822 61.396 62.100 0.196 0.000 1.028 413 T CB 2.080 71.015 68.868 0.112 0.000 1.068 413 T HN 0.411 nan 8.240 nan 0.000 0.451 414 E N 2.469 122.737 120.200 0.114 0.000 1.992 414 E HA 0.029 4.379 4.350 0.000 0.000 0.202 414 E C -1.715 174.932 176.600 0.078 0.000 1.007 414 E CA 0.357 56.807 56.400 0.084 0.000 0.857 414 E CB -1.596 28.137 29.700 0.056 0.000 0.796 414 E HN 0.450 nan 8.360 nan 0.000 0.486 415 P HA 0.242 nan 4.420 nan 0.000 0.287 415 P C -1.355 175.976 177.300 0.051 0.000 1.270 415 P CA -0.386 62.743 63.100 0.048 0.000 0.844 415 P CB 1.836 33.547 31.700 0.019 0.000 1.068 416 S N 1.259 116.997 115.700 0.064 0.000 2.541 416 S HA 0.844 5.314 4.470 0.000 0.000 0.280 416 S C -0.614 174.037 174.600 0.084 0.000 1.112 416 S CA -0.810 57.429 58.200 0.066 0.000 0.925 416 S CB 1.210 64.446 63.200 0.059 0.000 1.067 416 S HN 0.507 nan 8.310 nan 0.000 0.479 417 M N -0.023 119.639 119.600 0.102 0.000 2.421 417 M HA 0.660 5.141 4.480 0.000 0.000 0.287 417 M C -1.713 174.708 176.300 0.203 0.000 1.183 417 M CA -0.631 54.760 55.300 0.151 0.000 0.916 417 M CB 1.981 34.665 32.600 0.139 0.000 1.701 417 M HN 0.433 nan 8.290 nan 0.000 0.470 418 E N 2.349 122.704 120.200 0.258 0.000 2.175 418 E HA 0.529 4.879 4.350 0.000 0.000 0.278 418 E C -0.561 176.228 176.600 0.315 0.000 0.969 418 E CA -1.165 55.378 56.400 0.237 0.000 0.796 418 E CB 2.732 32.589 29.700 0.262 0.000 1.104 418 E HN 0.655 nan 8.360 nan 0.000 0.395 419 V N 1.014 121.012 119.914 0.139 0.000 2.539 419 V HA 0.602 4.722 4.120 0.000 0.000 0.292 419 V C -0.855 175.146 176.094 -0.155 0.000 1.045 419 V CA -0.394 61.942 62.300 0.060 0.000 0.945 419 V CB 0.265 32.073 31.823 -0.025 0.000 0.993 419 V HN 0.543 nan 8.190 nan 0.000 0.464 420 F N 2.632 122.452 119.950 -0.218 0.000 2.579 420 F HA 0.801 5.328 4.527 0.000 0.000 0.324 420 F C 0.445 176.311 175.800 0.109 0.000 1.058 420 F CA -0.462 57.517 58.000 -0.035 0.000 0.944 420 F CB 2.411 41.426 39.000 0.025 0.000 1.245 420 F HN 0.765 nan 8.300 nan 0.000 0.477 421 S N 0.653 116.612 115.700 0.431 0.000 2.595 421 S HA 0.428 4.898 4.470 0.000 0.000 0.281 421 S C -1.759 172.899 174.600 0.097 0.000 1.117 421 S CA -0.490 57.897 58.200 0.312 0.000 0.873 421 S CB 1.099 64.316 63.200 0.028 0.000 1.108 421 S HN 0.614 nan 8.310 nan 0.000 0.477 422 Y N 3.399 123.325 120.300 -0.623 0.000 2.299 422 Y HA 0.417 4.968 4.550 0.000 0.000 0.326 422 Y C 0.135 175.862 175.900 -0.288 0.000 1.164 422 Y CA -0.383 57.189 58.100 -0.879 0.000 1.234 422 Y CB 0.776 38.469 38.460 -1.277 0.000 1.219 422 Y HN 0.767 nan 8.280 nan 0.000 0.497 423 H N 3.191 122.302 119.070 0.068 0.000 2.946 423 H HA 0.143 4.699 4.556 0.000 0.000 0.365 423 H C -0.561 174.695 175.328 -0.120 0.000 1.197 423 H CA -0.852 55.144 56.048 -0.086 0.000 1.131 423 H CB 2.451 32.205 29.762 -0.013 0.000 1.849 423 H HN 0.698 nan 8.280 nan 0.000 0.555 424 Q N 1.658 121.013 119.800 -0.741 0.000 2.297 424 Q HA 0.135 4.475 4.340 0.000 0.000 0.203 424 Q C 2.138 177.848 176.000 -0.484 0.000 0.931 424 Q CA 1.016 56.499 55.803 -0.533 0.000 0.885 424 Q CB -0.183 28.279 28.738 -0.459 0.000 0.991 424 Q HN 0.871 nan 8.270 nan 0.000 0.498 425 G N 0.905 109.152 108.800 -0.922 0.000 2.513 425 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 425 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 425 G C 0.996 175.892 174.900 -0.006 0.000 1.160 425 G CA 0.681 45.639 45.100 -0.237 0.000 0.767 425 G HN 0.359 nan 8.290 nan 0.000 0.571 426 L N 0.177 121.447 121.223 0.079 0.000 2.910 426 L HA 0.310 4.650 4.340 0.000 0.000 0.252 426 L C 1.391 178.304 176.870 0.073 0.000 1.195 426 L CA 0.431 55.324 54.840 0.088 0.000 1.003 426 L CB -0.548 41.590 42.059 0.132 0.000 1.328 426 L HN 0.412 nan 8.230 nan 0.000 0.540 427 K N 0.982 121.396 120.400 0.023 0.000 3.076 427 K HA -0.260 4.060 4.320 0.000 0.000 0.291 427 K C -0.353 176.421 176.600 0.290 0.000 1.118 427 K CA 1.475 57.804 56.287 0.070 0.000 0.866 427 K CB -0.100 32.419 32.500 0.033 0.000 1.216 427 K HN 0.423 nan 8.250 nan 0.000 0.444 428 K N -1.301 119.227 120.400 0.212 0.000 2.533 428 K HA 0.201 4.521 4.320 0.000 0.000 0.284 428 K C -1.067 175.491 176.600 -0.070 0.000 1.025 428 K CA -0.808 55.452 56.287 -0.046 0.000 0.900 428 K CB 0.512 32.993 32.500 -0.031 0.000 1.519 428 K HN 0.070 nan 8.250 nan 0.000 0.432 429 W N 1.542 122.747 121.300 -0.159 0.000 2.477 429 W HA 0.098 4.758 4.660 0.000 0.000 0.339 429 W C 0.380 177.012 176.519 0.188 0.000 1.195 429 W CA 0.232 57.587 57.345 0.017 0.000 1.324 429 W CB 0.182 29.599 29.460 -0.071 0.000 1.170 429 W HN 0.122 nan 8.180 nan 0.000 0.570 430 V N 3.549 123.747 119.914 0.473 0.000 2.925 430 V HA 0.345 4.465 4.120 0.000 0.000 0.311 430 V C -0.613 175.468 176.094 -0.021 0.000 1.104 430 V CA -1.305 61.151 62.300 0.260 0.000 0.954 430 V CB 1.813 33.702 31.823 0.110 0.000 1.022 430 V HN 0.542 nan 8.190 nan 0.000 0.427 431 E N 3.682 123.651 120.200 -0.386 0.000 2.265 431 E HA 0.353 4.703 4.350 0.000 0.000 0.272 431 E C 0.215 176.570 176.600 -0.409 0.000 1.067 431 E CA 0.202 56.062 56.400 -0.900 0.000 0.900 431 E CB 1.434 30.704 29.700 -0.717 0.000 1.017 431 E HN 0.996 nan 8.360 nan 0.000 0.431 432 V N 1.495 121.185 119.914 -0.373 0.000 3.276 432 V HA 0.609 4.730 4.120 0.000 0.000 0.319 432 V C 0.287 176.392 176.094 0.019 0.000 1.427 432 V CA 0.322 62.529 62.300 -0.155 0.000 1.102 432 V CB 0.136 31.827 31.823 -0.221 0.000 1.020 432 V HN 0.650 nan 8.190 nan 0.000 0.456 433 G N 0.676 109.462 108.800 -0.024 0.000 2.405 433 G HA2 0.267 4.227 3.960 0.000 0.000 0.303 433 G HA3 0.267 4.227 3.960 0.000 0.000 0.303 433 G C -2.098 172.877 174.900 0.125 0.000 1.644 433 G CA -0.513 44.698 45.100 0.186 0.000 0.899 433 G HN 0.294 nan 8.290 nan 0.000 0.667 434 N N -0.223 118.577 118.700 0.167 0.000 2.314 434 N HA 0.796 5.536 4.740 0.000 0.000 0.304 434 N C -0.114 175.524 175.510 0.214 0.000 1.073 434 N CA 0.255 53.396 53.050 0.152 0.000 0.822 434 N CB 2.298 40.850 38.487 0.109 0.000 1.280 434 N HN 1.088 nan 8.380 nan 0.000 0.489 435 S N 1.132 116.947 115.700 0.192 0.000 2.656 435 S HA 0.914 5.384 4.470 0.000 0.000 0.273 435 S C -0.295 174.369 174.600 0.108 0.000 1.168 435 S CA -0.340 57.975 58.200 0.191 0.000 0.817 435 S CB 1.633 64.973 63.200 0.234 0.000 1.146 435 S HN 0.773 nan 8.310 nan 0.000 0.475 436 G N -0.760 108.068 108.800 0.046 0.000 2.578 436 G HA2 0.553 4.513 3.960 0.000 0.000 0.302 436 G HA3 0.553 4.513 3.960 0.000 0.000 0.302 436 G C -1.800 173.050 174.900 -0.082 0.000 1.243 436 G CA -0.040 45.060 45.100 0.001 0.000 0.843 436 G HN 1.544 nan 8.290 nan 0.000 0.486 437 V N 1.101 120.978 119.914 -0.062 0.000 2.554 437 V HA 0.313 4.433 4.120 0.000 0.000 0.258 437 V C -0.150 175.974 176.094 0.050 0.000 0.919 437 V CA -0.598 61.664 62.300 -0.064 0.000 0.910 437 V CB -0.256 31.572 31.823 0.007 0.000 1.100 437 V HN 0.652 nan 8.190 nan 0.000 0.491 438 F N 2.028 122.063 119.950 0.142 0.000 2.068 438 F HA -0.230 4.297 4.527 0.000 0.000 0.455 438 F C 1.513 177.364 175.800 0.085 0.000 0.810 438 F CA 0.356 58.439 58.000 0.139 0.000 1.041 438 F CB 0.237 39.307 39.000 0.117 0.000 0.812 438 F HN 0.434 nan 8.300 nan 0.000 0.522 439 R N 6.171 126.849 120.500 0.297 0.000 2.694 439 R HA 0.032 4.373 4.340 0.000 0.000 0.268 439 R C -1.318 174.994 176.300 0.019 0.000 1.061 439 R CA -1.087 55.075 56.100 0.104 0.000 1.133 439 R CB -0.021 30.295 30.300 0.026 0.000 1.020 439 R HN 0.359 nan 8.270 nan 0.000 0.475 440 P HA -0.152 nan 4.420 nan 0.000 0.225 440 P C 0.242 177.437 177.300 -0.175 0.000 1.156 440 P CA 1.194 64.240 63.100 -0.090 0.000 0.787 440 P CB 0.183 31.840 31.700 -0.072 0.000 0.802 441 E N -0.549 119.458 120.200 -0.322 0.000 2.516 441 E HA -0.089 4.261 4.350 0.000 0.000 0.199 441 E C 1.853 178.249 176.600 -0.341 0.000 1.069 441 E CA 0.431 56.540 56.400 -0.485 0.000 0.876 441 E CB -0.559 28.376 29.700 -1.275 0.000 0.843 441 E HN 0.349 nan 8.360 nan 0.000 0.530 442 M N 0.398 119.899 119.600 -0.165 0.000 2.557 442 M HA 0.066 4.546 4.480 0.000 0.000 0.262 442 M C 1.851 178.168 176.300 0.029 0.000 1.168 442 M CA 0.563 55.881 55.300 0.030 0.000 1.194 442 M CB 0.233 32.876 32.600 0.072 0.000 1.311 442 M HN 0.060 nan 8.290 nan 0.000 0.489 443 L N 0.606 121.814 121.223 -0.024 0.000 2.034 443 L HA -0.115 4.225 4.340 0.000 0.000 0.203 443 L C 2.402 179.204 176.870 -0.114 0.000 1.074 443 L CA 0.922 55.740 54.840 -0.036 0.000 0.748 443 L CB -0.954 41.099 42.059 -0.009 0.000 0.905 443 L HN 0.330 nan 8.230 nan 0.000 0.439 444 L N 0.344 121.419 121.223 -0.247 0.000 2.051 444 L HA -0.182 4.158 4.340 0.000 0.000 0.214 444 L C -0.178 176.340 176.870 -0.588 0.000 1.076 444 L CA 1.512 56.047 54.840 -0.508 0.000 0.758 444 L CB -2.011 39.559 42.059 -0.815 0.000 0.890 444 L HN 0.293 nan 8.230 nan 0.000 0.433 445 P HA -0.161 nan 4.420 nan 0.000 0.226 445 P C 1.601 179.075 177.300 0.290 0.000 1.153 445 P CA 1.450 64.579 63.100 0.049 0.000 0.777 445 P CB 0.020 31.906 31.700 0.310 0.000 0.794 446 M N -1.571 118.130 119.600 0.168 0.000 2.394 446 M HA 0.108 4.588 4.480 0.000 0.000 0.264 446 M C 1.445 177.654 176.300 -0.151 0.000 1.073 446 M CA 1.599 56.878 55.300 -0.035 0.000 1.111 446 M CB -0.528 32.021 32.600 -0.084 0.000 1.401 446 M HN 0.109 nan 8.290 nan 0.000 0.448 447 G N 0.777 109.514 108.800 -0.106 0.000 2.168 447 G HA2 -0.158 3.802 3.960 0.000 0.000 0.197 447 G HA3 -0.158 3.802 3.960 0.000 0.000 0.197 447 G C 0.009 174.842 174.900 -0.111 0.000 0.997 447 G CA -0.600 44.432 45.100 -0.112 0.000 0.658 447 G HN 0.303 nan 8.290 nan 0.000 0.513 448 L N 2.399 123.553 121.223 -0.116 0.000 2.467 448 L HA 0.349 4.689 4.340 0.000 0.000 0.270 448 L C -0.933 175.855 176.870 -0.136 0.000 1.205 448 L CA -1.579 53.201 54.840 -0.099 0.000 0.828 448 L CB 0.395 42.401 42.059 -0.089 0.000 1.101 448 L HN 0.044 nan 8.230 nan 0.000 0.479 449 P HA 0.046 nan 4.420 nan 0.000 0.272 449 P C -0.285 176.921 177.300 -0.158 0.000 1.223 449 P CA -0.254 62.756 63.100 -0.150 0.000 0.784 449 P CB 0.729 32.333 31.700 -0.161 0.000 0.923 450 E N 0.977 121.106 120.200 -0.119 0.000 2.268 450 E HA -0.141 4.209 4.350 0.000 0.000 0.195 450 E C 1.472 178.012 176.600 -0.099 0.000 0.995 450 E CA 0.787 57.128 56.400 -0.099 0.000 0.836 450 E CB -0.141 29.520 29.700 -0.066 0.000 0.763 450 E HN 0.546 nan 8.360 nan 0.000 0.491 451 N N 0.612 119.234 118.700 -0.129 0.000 2.467 451 N HA -0.046 4.694 4.740 0.000 0.000 0.184 451 N C 0.332 175.794 175.510 -0.080 0.000 1.106 451 N CA 0.242 53.208 53.050 -0.139 0.000 0.892 451 N CB 0.265 38.605 38.487 -0.245 0.000 0.969 451 N HN -0.097 nan 8.380 nan 0.000 0.454 452 V N 1.612 121.454 119.914 -0.120 0.000 2.481 452 V HA 0.382 4.503 4.120 0.000 0.000 0.286 452 V C 0.097 176.139 176.094 -0.086 0.000 1.042 452 V CA -0.643 61.568 62.300 -0.149 0.000 0.928 452 V CB 1.462 32.923 31.823 -0.604 0.000 0.986 452 V HN 0.449 nan 8.190 nan 0.000 0.462 453 S N 3.589 119.277 115.700 -0.019 0.000 2.536 453 S HA 0.805 5.275 4.470 0.000 0.000 0.287 453 S C -0.922 173.722 174.600 0.074 0.000 1.101 453 S CA -0.765 57.455 58.200 0.034 0.000 0.950 453 S CB 1.859 65.087 63.200 0.047 0.000 1.056 453 S HN 1.023 nan 8.310 nan 0.000 0.481 454 V N 3.721 123.714 119.914 0.132 0.000 2.656 454 V HA 0.802 4.922 4.120 0.000 0.000 0.307 454 V C -0.693 175.456 176.094 0.093 0.000 1.051 454 V CA -1.113 61.290 62.300 0.172 0.000 0.893 454 V CB 1.127 33.133 31.823 0.304 0.000 0.999 454 V HN 1.082 nan 8.190 nan 0.000 0.426 455 I N 4.065 124.664 120.570 0.048 0.000 2.750 455 I HA 1.059 5.229 4.170 0.000 0.000 0.308 455 I C -0.197 175.899 176.117 -0.035 0.000 1.016 455 I CA -0.687 60.590 61.300 -0.038 0.000 1.098 455 I CB 1.914 39.955 38.000 0.068 0.000 1.279 455 I HN 0.973 nan 8.210 nan 0.000 0.454 456 A N 3.360 126.116 122.820 -0.107 0.000 2.610 456 A HA 0.830 5.150 4.320 0.000 0.000 0.291 456 A C -2.021 175.697 177.584 0.223 0.000 1.086 456 A CA -0.554 51.502 52.037 0.031 0.000 0.677 456 A CB 1.300 20.135 19.000 -0.275 0.000 1.278 456 A HN 1.138 nan 8.150 nan 0.000 0.414 457 W N -0.093 121.195 121.300 -0.021 0.000 3.074 457 W HA 0.799 5.459 4.660 0.000 0.000 0.332 457 W C -0.293 176.236 176.519 0.016 0.000 1.253 457 W CA -0.375 56.967 57.345 -0.005 0.000 1.180 457 W CB 0.860 30.303 29.460 -0.028 0.000 1.445 457 W HN 1.575 nan 8.180 nan 0.000 0.573 458 G N 1.086 109.957 108.800 0.119 0.000 2.646 458 G HA2 0.821 4.782 3.960 0.000 0.000 0.291 458 G HA3 0.821 4.782 3.960 0.000 0.000 0.291 458 G C -2.072 172.909 174.900 0.135 0.000 1.445 458 G CA -0.504 44.592 45.100 -0.006 0.000 0.814 458 G HN 1.339 nan 8.290 nan 0.000 0.495 459 L N -1.734 119.548 121.223 0.099 0.000 2.933 459 L HA 0.915 5.255 4.340 0.000 0.000 0.271 459 L C 0.014 176.900 176.870 0.027 0.000 1.071 459 L CA -1.357 53.549 54.840 0.110 0.000 0.938 459 L CB 1.050 43.250 42.059 0.236 0.000 1.534 459 L HN 0.930 nan 8.230 nan 0.000 0.396 460 S N 0.022 115.713 115.700 -0.014 0.000 2.489 460 S HA 0.515 4.985 4.470 0.000 0.000 0.291 460 S C 0.733 175.284 174.600 -0.082 0.000 1.151 460 S CA -0.748 57.412 58.200 -0.067 0.000 1.082 460 S CB 1.287 64.400 63.200 -0.145 0.000 1.019 460 S HN 0.780 nan 8.310 nan 0.000 0.492 461 L N 1.655 122.819 121.223 -0.099 0.000 2.191 461 L HA -0.068 4.272 4.340 0.000 0.000 0.212 461 L C 2.246 179.074 176.870 -0.069 0.000 1.103 461 L CA 1.800 56.529 54.840 -0.185 0.000 0.769 461 L CB -1.140 40.848 42.059 -0.119 0.000 0.908 461 L HN 0.825 nan 8.230 nan 0.000 0.438 462 E N -0.111 120.086 120.200 -0.005 0.000 2.006 462 E HA -0.214 4.136 4.350 0.000 0.000 0.192 462 E C 2.067 178.706 176.600 0.064 0.000 0.993 462 E CA 0.645 57.068 56.400 0.038 0.000 0.808 462 E CB -0.465 29.267 29.700 0.052 0.000 0.764 462 E HN 0.434 nan 8.360 nan 0.000 0.449 463 R N 0.804 121.346 120.500 0.071 0.000 2.162 463 R HA -0.177 4.163 4.340 0.000 0.000 0.245 463 R C -0.164 176.176 176.300 0.067 0.000 1.129 463 R CA 2.506 58.641 56.100 0.058 0.000 0.940 463 R CB -1.641 28.675 30.300 0.027 0.000 0.875 463 R HN 0.257 nan 8.270 nan 0.000 0.437 464 P HA -0.110 nan 4.420 nan 0.000 0.221 464 P C 0.683 178.067 177.300 0.139 0.000 1.145 464 P CA 1.545 64.731 63.100 0.144 0.000 0.795 464 P CB 0.062 31.919 31.700 0.261 0.000 0.775 465 T N -0.418 114.213 114.554 0.127 0.000 2.939 465 T HA 0.143 4.493 4.350 0.000 0.000 0.254 465 T C 1.716 176.497 174.700 0.134 0.000 1.041 465 T CA 0.620 62.814 62.100 0.158 0.000 1.142 465 T CB -0.496 68.464 68.868 0.155 0.000 0.874 465 T HN 0.068 nan 8.240 nan 0.000 0.452 466 M N 0.892 120.543 119.600 0.085 0.000 2.776 466 M HA 0.166 4.646 4.480 0.000 0.000 0.233 466 M C 0.852 177.184 176.300 0.054 0.000 1.078 466 M CA 0.927 56.260 55.300 0.055 0.000 1.058 466 M CB -0.432 32.199 32.600 0.052 0.000 1.611 466 M HN 0.321 nan 8.290 nan 0.000 0.541 467 I N -2.170 118.442 120.570 0.070 0.000 4.079 467 I HA 0.007 4.177 4.170 0.000 0.000 0.276 467 I C 1.216 177.385 176.117 0.087 0.000 1.146 467 I CA -0.029 61.300 61.300 0.047 0.000 1.324 467 I CB 0.028 38.004 38.000 -0.040 0.000 1.638 467 I HN -0.023 nan 8.210 nan 0.000 0.436 468 K N 1.532 121.991 120.400 0.099 0.000 3.322 468 K HA 0.012 4.332 4.320 0.000 0.000 0.291 468 K C 0.081 176.800 176.600 0.199 0.000 1.131 468 K CA 0.540 56.894 56.287 0.110 0.000 1.185 468 K CB -0.275 32.278 32.500 0.087 0.000 1.338 468 K HN 0.474 nan 8.250 nan 0.000 0.380 469 Y N -1.728 118.590 120.300 0.030 0.000 3.308 469 Y HA -0.021 4.529 4.550 0.000 0.000 0.355 469 Y C 0.080 175.995 175.900 0.025 0.000 0.970 469 Y CA -0.108 58.008 58.100 0.026 0.000 1.078 469 Y CB 0.072 38.549 38.460 0.029 0.000 1.345 469 Y HN 0.309 nan 8.280 nan 0.000 0.494 470 G N 3.357 112.257 108.800 0.166 0.000 2.622 470 G HA2 -0.201 3.759 3.960 0.000 0.000 0.173 470 G HA3 -0.201 3.759 3.960 0.000 0.000 0.173 470 G C -1.186 173.707 174.900 -0.011 0.000 0.190 470 G CA 0.714 45.859 45.100 0.076 0.000 1.082 470 G HN 0.229 nan 8.290 nan 0.000 0.505 471 I N 1.508 122.070 120.570 -0.012 0.000 2.969 471 I HA 0.555 4.726 4.170 0.000 0.000 0.307 471 I C 0.576 176.684 176.117 -0.015 0.000 1.149 471 I CA -1.091 60.180 61.300 -0.048 0.000 1.008 471 I CB 2.256 40.221 38.000 -0.059 0.000 1.232 471 I HN 0.502 nan 8.210 nan 0.000 0.435 472 N N 2.106 120.793 118.700 -0.021 0.000 2.672 472 N HA 0.145 4.885 4.740 0.000 0.000 0.229 472 N C -0.294 175.217 175.510 0.002 0.000 1.043 472 N CA 0.364 53.412 53.050 -0.004 0.000 0.932 472 N CB 0.271 38.754 38.487 -0.007 0.000 1.500 472 N HN 0.554 nan 8.380 nan 0.000 0.445 473 N N 0.498 119.192 118.700 -0.010 0.000 2.407 473 N HA 0.217 4.957 4.740 0.000 0.000 0.277 473 N C 0.522 176.030 175.510 -0.004 0.000 0.995 473 N CA -0.324 52.725 53.050 -0.001 0.000 0.903 473 N CB 0.921 39.404 38.487 -0.006 0.000 1.218 473 N HN 0.308 nan 8.380 nan 0.000 0.487 474 I N 3.102 123.682 120.570 0.017 0.000 2.208 474 I HA -0.176 3.994 4.170 0.000 0.000 0.245 474 I C 1.866 177.988 176.117 0.008 0.000 1.097 474 I CA 1.179 62.491 61.300 0.021 0.000 1.363 474 I CB 0.122 38.148 38.000 0.043 0.000 1.051 474 I HN 0.618 nan 8.210 nan 0.000 0.413 475 R N 0.635 121.135 120.500 0.000 0.000 2.377 475 R HA -0.175 4.165 4.340 0.000 0.000 0.207 475 R C 1.864 178.149 176.300 -0.026 0.000 1.075 475 R CA 0.808 56.897 56.100 -0.018 0.000 1.035 475 R CB -0.113 30.168 30.300 -0.032 0.000 0.857 475 R HN 0.528 nan 8.270 nan 0.000 0.475 476 E N -0.354 119.833 120.200 -0.022 0.000 2.230 476 E HA -0.115 4.235 4.350 0.000 0.000 0.192 476 E C 0.890 177.477 176.600 -0.022 0.000 0.987 476 E CA 0.744 57.123 56.400 -0.035 0.000 0.841 476 E CB 0.329 29.996 29.700 -0.055 0.000 0.783 476 E HN 0.243 nan 8.360 nan 0.000 0.481 477 L N -2.533 118.697 121.223 0.012 0.000 2.840 477 L HA 0.306 4.646 4.340 0.000 0.000 0.249 477 L C 0.191 177.198 176.870 0.229 0.000 1.119 477 L CA 0.091 54.982 54.840 0.085 0.000 0.930 477 L CB -0.095 41.995 42.059 0.052 0.000 1.295 477 L HN -0.280 nan 8.230 nan 0.000 0.534 478 V N 2.589 122.569 119.914 0.111 0.000 2.328 478 V HA 0.892 5.012 4.120 0.000 0.000 0.278 478 V C 0.664 176.793 176.094 0.058 0.000 1.021 478 V CA 0.222 62.568 62.300 0.077 0.000 0.838 478 V CB 0.131 31.980 31.823 0.044 0.000 0.999 478 V HN 0.780 nan 8.190 nan 0.000 0.447 479 G N 4.112 112.963 108.800 0.085 0.000 2.353 479 G HA2 -0.072 3.888 3.960 0.000 0.000 0.615 479 G HA3 -0.072 3.888 3.960 0.000 0.000 0.615 479 G C 0.049 175.014 174.900 0.107 0.000 1.280 479 G CA 0.023 45.174 45.100 0.085 0.000 1.000 479 G HN 1.003 nan 8.290 nan 0.000 0.516 480 H N -0.616 118.491 119.070 0.062 0.000 2.502 480 H HA 0.275 4.831 4.556 0.000 0.000 0.283 480 H C 1.919 177.279 175.328 0.053 0.000 1.015 480 H CA 1.150 57.233 56.048 0.060 0.000 1.298 480 H CB 0.182 29.973 29.762 0.048 0.000 1.411 480 H HN 0.250 nan 8.280 nan 0.000 0.556 481 K N 1.722 121.967 120.400 -0.258 0.000 2.555 481 K HA 0.063 4.384 4.320 0.000 0.000 0.193 481 K C 0.382 176.951 176.600 -0.051 0.000 1.032 481 K CA 0.014 56.211 56.287 -0.150 0.000 1.004 481 K CB -0.104 32.269 32.500 -0.212 0.000 0.804 481 K HN 0.285 nan 8.250 nan 0.000 0.496 482 V N 2.984 122.895 119.914 -0.004 0.000 2.694 482 V HA -0.072 4.048 4.120 0.000 0.000 0.306 482 V C 0.387 176.485 176.094 0.006 0.000 1.054 482 V CA -0.128 62.184 62.300 0.021 0.000 1.161 482 V CB 0.311 32.187 31.823 0.088 0.000 0.916 482 V HN 0.272 nan 8.190 nan 0.000 0.490 483 N N 6.540 125.226 118.700 -0.023 0.000 2.605 483 N HA 0.125 4.865 4.740 0.000 0.000 0.258 483 N C 1.045 176.530 175.510 -0.042 0.000 1.156 483 N CA -0.011 53.016 53.050 -0.038 0.000 1.008 483 N CB 0.359 38.812 38.487 -0.056 0.000 1.354 483 N HN 0.817 nan 8.380 nan 0.000 0.509 484 L N 1.212 122.427 121.223 -0.014 0.000 2.103 484 L HA -0.278 4.063 4.340 0.000 0.000 0.215 484 L C 2.159 178.992 176.870 -0.063 0.000 1.080 484 L CA 1.412 56.271 54.840 0.032 0.000 0.764 484 L CB -0.353 41.764 42.059 0.098 0.000 0.890 484 L HN 0.503 nan 8.230 nan 0.000 0.435 485 Q N 0.020 119.690 119.800 -0.218 0.000 2.135 485 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 485 Q C 2.137 178.069 176.000 -0.114 0.000 0.981 485 Q CA 1.717 57.342 55.803 -0.298 0.000 0.856 485 Q CB -0.277 28.327 28.738 -0.224 0.000 0.902 485 Q HN 0.416 nan 8.270 nan 0.000 0.425 486 M N -0.973 118.584 119.600 -0.071 0.000 2.229 486 M HA -0.123 4.357 4.480 0.000 0.000 0.264 486 M C 1.497 177.794 176.300 -0.005 0.000 1.063 486 M CA 1.159 56.435 55.300 -0.040 0.000 1.114 486 M CB -0.036 32.514 32.600 -0.084 0.000 1.387 486 M HN 0.179 nan 8.290 nan 0.000 0.420 487 V N 0.319 120.226 119.914 -0.012 0.000 2.307 487 V HA -0.275 3.845 4.120 0.000 0.000 0.245 487 V C 2.103 178.141 176.094 -0.093 0.000 1.045 487 V CA 1.627 63.904 62.300 -0.037 0.000 1.024 487 V CB -1.058 30.747 31.823 -0.029 0.000 0.651 487 V HN 0.389 nan 8.190 nan 0.000 0.449 488 Y N 0.934 120.984 120.300 -0.416 0.000 2.193 488 Y HA -0.223 4.328 4.550 0.000 0.000 0.285 488 Y C 2.419 178.066 175.900 -0.422 0.000 1.166 488 Y CA 1.530 59.145 58.100 -0.807 0.000 1.181 488 Y CB -0.571 37.630 38.460 -0.433 0.000 0.976 488 Y HN 0.387 nan 8.280 nan 0.000 0.520 489 D N -0.685 119.705 120.400 -0.017 0.000 2.333 489 D HA -0.006 4.634 4.640 0.000 0.000 0.208 489 D C 0.682 177.002 176.300 0.033 0.000 0.984 489 D CA 0.665 54.673 54.000 0.015 0.000 0.873 489 D CB -0.356 40.462 40.800 0.030 0.000 0.935 489 D HN 0.252 nan 8.370 nan 0.000 0.521 490 S N 2.517 118.251 115.700 0.056 0.000 2.544 490 S HA 0.151 4.621 4.470 0.000 0.000 0.290 490 S C -1.956 172.627 174.600 -0.028 0.000 1.276 490 S CA -0.893 57.350 58.200 0.073 0.000 1.075 490 S CB 1.080 64.359 63.200 0.132 0.000 0.849 490 S HN 0.011 nan 8.310 nan 0.000 0.494 491 P HA 0.342 nan 4.420 nan 0.000 0.301 491 P C -0.147 177.089 177.300 -0.107 0.000 1.309 491 P CA -1.162 61.879 63.100 -0.098 0.000 0.782 491 P CB 0.567 32.198 31.700 -0.115 0.000 1.282 492 L N 0.606 121.785 121.223 -0.075 0.000 3.314 492 L HA -0.049 4.291 4.340 0.000 0.000 0.281 492 L C 0.887 177.710 176.870 -0.079 0.000 1.427 492 L CA -0.130 54.675 54.840 -0.058 0.000 1.172 492 L CB -1.412 40.621 42.059 -0.044 0.000 1.433 492 L HN 0.327 nan 8.230 nan 0.000 0.436 493 C N 0.944 120.191 119.300 -0.087 0.000 2.473 493 C HA -0.064 4.396 4.460 0.000 0.000 0.357 493 C C 2.099 177.066 174.990 -0.038 0.000 1.448 493 C CA 0.541 59.508 59.018 -0.084 0.000 1.468 493 C CB -1.910 25.801 27.740 -0.048 0.000 1.537 493 C HN 0.759 nan 8.230 nan 0.000 0.608 494 R N -0.778 119.693 120.500 -0.047 0.000 2.582 494 R HA 0.156 4.497 4.340 0.000 0.000 0.285 494 R C 1.187 177.451 176.300 -0.059 0.000 0.940 494 R CA -0.284 55.787 56.100 -0.049 0.000 1.072 494 R CB -0.032 30.247 30.300 -0.035 0.000 1.527 494 R HN 0.396 nan 8.270 nan 0.000 0.538 495 L N 1.819 123.007 121.223 -0.059 0.000 2.718 495 L HA 0.164 4.504 4.340 0.000 0.000 0.242 495 L C 0.337 177.171 176.870 -0.060 0.000 1.203 495 L CA 0.789 55.595 54.840 -0.056 0.000 1.011 495 L CB -0.026 42.001 42.059 -0.053 0.000 1.250 495 L HN 0.121 nan 8.230 nan 0.000 0.437 496 D N 0.520 120.882 120.400 -0.065 0.000 2.278 496 D HA 0.056 4.696 4.640 0.000 0.000 0.228 496 D C 1.545 177.805 176.300 -0.065 0.000 1.020 496 D CA 1.114 55.078 54.000 -0.061 0.000 0.922 496 D CB 0.072 40.837 40.800 -0.057 0.000 1.051 496 D HN 0.377 nan 8.370 nan 0.000 0.452 497 A N 1.163 123.929 122.820 -0.090 0.000 2.207 497 A HA -0.055 4.265 4.320 0.000 0.000 0.205 497 A C 0.624 178.158 177.584 -0.083 0.000 1.310 497 A CA 0.700 52.676 52.037 -0.101 0.000 0.926 497 A CB -0.518 18.386 19.000 -0.159 0.000 0.778 497 A HN 0.181 nan 8.150 nan 0.000 0.497 498 E N 0.300 120.460 120.200 -0.066 0.000 2.259 498 E HA 0.292 4.642 4.350 0.000 0.000 0.257 498 E C -2.406 174.168 176.600 -0.044 0.000 0.998 498 E CA -2.556 53.812 56.400 -0.054 0.000 0.866 498 E CB 0.885 30.555 29.700 -0.049 0.000 1.220 498 E HN 0.036 nan 8.360 nan 0.000 0.415 499 P HA -0.012 nan 4.420 nan 0.000 0.245 499 P C -0.178 177.104 177.300 -0.030 0.000 1.670 499 P CA 0.233 63.314 63.100 -0.031 0.000 1.146 499 P CB -0.084 31.600 31.700 -0.027 0.000 1.954 500 R N 0.000 120.481 120.500 -0.032 0.000 2.786 500 R HA 0.000 4.340 4.340 0.000 0.000 0.208 500 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 500 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 500 R HN 0.000 nan 8.270 nan 0.000 0.535