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 3hqg_1_A DATA FIRST_RESID 183 DATA SEQUENCE YILPEDWHLR FPSGSEIIQY AASHYVKNSL DPDEQLLDRR RVEYDIFLLV DATA SEQUENCE EELHVLDIIR KGFGSVDEFI ALANSVSNRR KSRAGKSLEL HLEHLFIEHG DATA SEQUENCE LRHFATQAIT EGNKKPDFLF PSAGAYHDTE FPVENLRMLA VKTTCKDRWR DATA SEQUENCE QILNEADKIH QVHLFTLQEG VSLAQYREMR ESGVRLVVPS SLHKKYPEAV DATA SEQUENCE RAELMTLGAF IAELTGLYAD IP 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 183 Y C 0.000 175.921 175.900 0.035 0.000 1.272 183 Y CA 0.000 58.090 58.100 -0.017 0.000 1.940 183 Y CB 0.000 38.447 38.460 -0.022 0.000 1.050 184 I N 0.460 121.124 120.570 0.156 0.000 8.240 184 I HA -0.283 3.897 4.170 0.017 0.000 0.126 184 I C -1.284 174.825 176.117 -0.014 0.000 1.791 184 I CA 0.306 61.647 61.300 0.068 0.000 2.143 184 I CB -1.056 36.972 38.000 0.047 0.000 3.682 184 I HN 0.029 nan 8.210 nan 0.000 0.201 185 L N 6.208 127.328 121.223 -0.172 0.000 2.439 185 L HA 0.686 5.036 4.340 0.017 0.000 0.259 185 L C -1.584 174.904 176.870 -0.637 0.000 1.129 185 L CA -1.940 52.559 54.840 -0.568 0.000 0.803 185 L CB -0.049 41.799 42.059 -0.352 0.000 1.161 185 L HN 0.442 nan 8.230 nan 0.000 0.462 186 P HA -0.028 nan 4.420 nan 0.000 0.268 186 P C 0.480 177.502 177.300 -0.464 0.000 1.208 186 P CA -0.173 62.437 63.100 -0.817 0.000 0.777 186 P CB 0.579 31.541 31.700 -1.231 0.000 0.875 187 E N 1.704 121.766 120.200 -0.232 0.000 2.058 187 E HA -0.231 4.129 4.350 0.017 0.000 0.194 187 E C 0.822 177.424 176.600 0.003 0.000 0.997 187 E CA 2.145 58.492 56.400 -0.089 0.000 0.801 187 E CB -0.297 29.367 29.700 -0.059 0.000 0.746 187 E HN 0.613 nan 8.360 nan 0.000 0.450 188 D N -1.940 118.494 120.400 0.056 0.000 2.340 188 D HA -0.086 4.564 4.640 0.017 0.000 0.220 188 D C 1.434 177.898 176.300 0.273 0.000 1.039 188 D CA -0.020 54.066 54.000 0.145 0.000 0.866 188 D CB -0.528 40.351 40.800 0.132 0.000 0.913 188 D HN 0.133 nan 8.370 nan 0.000 0.523 189 W N 0.814 122.095 121.300 -0.031 0.000 2.363 189 W HA -0.027 4.642 4.660 0.016 0.000 0.296 189 W C 2.152 178.669 176.519 -0.003 0.000 1.212 189 W CA 0.690 57.991 57.345 -0.074 0.000 1.260 189 W CB -1.200 28.152 29.460 -0.180 0.000 1.131 189 W HN 0.285 nan 8.180 nan 0.000 0.530 190 H N -1.061 118.097 119.070 0.146 0.000 2.390 190 H HA -0.180 4.386 4.556 0.017 0.000 0.298 190 H C 2.162 177.443 175.328 -0.079 0.000 1.106 190 H CA 2.127 58.181 56.048 0.010 0.000 1.297 190 H CB -0.075 29.672 29.762 -0.025 0.000 1.375 190 H HN -0.062 nan 8.280 nan 0.000 0.509 191 L N 0.019 121.351 121.223 0.183 0.000 2.121 191 L HA 0.092 4.442 4.340 0.017 0.000 0.200 191 L C 0.814 177.792 176.870 0.181 0.000 1.132 191 L CA 0.863 55.770 54.840 0.111 0.000 0.782 191 L CB -0.449 41.664 42.059 0.090 0.000 0.940 191 L HN 0.164 nan 8.230 nan 0.000 0.458 192 R N 0.414 121.022 120.500 0.179 0.000 2.265 192 R HA 0.066 4.416 4.340 0.017 0.000 0.314 192 R C -1.165 175.211 176.300 0.126 0.000 1.053 192 R CA -0.493 55.712 56.100 0.175 0.000 0.931 192 R CB 0.321 30.696 30.300 0.126 0.000 1.024 192 R HN 0.117 nan 8.270 nan 0.000 0.457 193 F N 7.367 127.304 119.950 -0.022 0.000 2.471 193 F HA 0.205 4.741 4.527 0.016 0.000 0.365 193 F C -1.235 174.385 175.800 -0.301 0.000 1.095 193 F CA -1.262 56.572 58.000 -0.276 0.000 1.174 193 F CB 0.735 39.513 39.000 -0.370 0.000 1.105 193 F HN 0.460 nan 8.300 nan 0.000 0.535 194 P HA 0.039 nan 4.420 nan 0.000 0.271 194 P C -0.744 176.498 177.300 -0.098 0.000 1.233 194 P CA -0.339 62.530 63.100 -0.385 0.000 0.789 194 P CB 0.813 31.828 31.700 -1.142 0.000 0.951 195 S N -0.452 115.226 115.700 -0.037 0.000 2.655 195 S HA 0.320 4.801 4.470 0.017 0.000 0.265 195 S C 1.742 176.355 174.600 0.022 0.000 1.240 195 S CA 0.032 58.240 58.200 0.013 0.000 0.986 195 S CB 0.206 63.425 63.200 0.031 0.000 0.985 195 S HN 0.579 nan 8.310 nan 0.000 0.562 196 G N 0.903 109.720 108.800 0.029 0.000 2.440 196 G HA2 -0.215 3.755 3.960 0.017 0.000 0.218 196 G HA3 -0.215 3.755 3.960 0.017 0.000 0.218 196 G C 1.684 176.618 174.900 0.056 0.000 1.154 196 G CA 1.097 46.217 45.100 0.032 0.000 0.767 196 G HN 1.066 nan 8.290 nan 0.000 0.552 197 S N 0.426 116.166 115.700 0.067 0.000 2.383 197 S HA -0.047 4.434 4.470 0.017 0.000 0.227 197 S C 1.968 176.656 174.600 0.147 0.000 1.026 197 S CA 1.577 59.843 58.200 0.109 0.000 0.981 197 S CB -0.284 62.979 63.200 0.105 0.000 0.818 197 S HN 0.569 nan 8.310 nan 0.000 0.472 198 E N 0.890 121.180 120.200 0.150 0.000 2.072 198 E HA -0.031 4.329 4.350 0.017 0.000 0.191 198 E C 2.072 178.894 176.600 0.371 0.000 0.985 198 E CA 1.159 57.706 56.400 0.244 0.000 0.801 198 E CB -0.213 29.624 29.700 0.228 0.000 0.750 198 E HN 0.464 nan 8.360 nan 0.000 0.452 199 I N 1.098 121.805 120.570 0.228 0.000 2.163 199 I HA -0.281 3.899 4.170 0.017 0.000 0.243 199 I C 2.440 178.777 176.117 0.368 0.000 1.085 199 I CA 1.414 62.894 61.300 0.299 0.000 1.347 199 I CB -0.675 37.404 38.000 0.132 0.000 1.044 199 I HN 0.174 nan 8.210 nan 0.000 0.408 200 I N 0.217 120.931 120.570 0.240 0.000 2.252 200 I HA -0.308 3.872 4.170 0.017 0.000 0.245 200 I C 2.727 178.938 176.117 0.157 0.000 1.102 200 I CA 1.099 62.522 61.300 0.205 0.000 1.385 200 I CB -0.399 37.666 38.000 0.109 0.000 1.064 200 I HN 0.328 nan 8.210 nan 0.000 0.414 201 Q N 0.269 120.168 119.800 0.166 0.000 2.112 201 Q HA -0.296 4.054 4.340 0.017 0.000 0.206 201 Q C 2.295 178.373 176.000 0.130 0.000 0.987 201 Q CA 2.171 58.044 55.803 0.118 0.000 0.858 201 Q CB -0.226 28.601 28.738 0.149 0.000 0.905 201 Q HN 0.569 nan 8.270 nan 0.000 0.420 202 Y N -0.053 120.328 120.300 0.135 0.000 2.220 202 Y HA -0.086 4.474 4.550 0.017 0.000 0.291 202 Y C 2.002 177.980 175.900 0.131 0.000 1.129 202 Y CA 1.412 59.583 58.100 0.119 0.000 1.161 202 Y CB -0.533 38.015 38.460 0.146 0.000 0.997 202 Y HN 0.168 nan 8.280 nan 0.000 0.522 203 A N 0.733 123.582 122.820 0.048 0.000 2.019 203 A HA -0.110 4.220 4.320 0.017 0.000 0.219 203 A C 2.395 179.697 177.584 -0.471 0.000 1.164 203 A CA 1.680 53.675 52.037 -0.070 0.000 0.644 203 A CB -1.431 17.680 19.000 0.185 0.000 0.805 203 A HN 0.630 nan 8.150 nan 0.000 0.449 204 A N 0.486 122.932 122.820 -0.623 0.000 1.940 204 A HA -0.099 4.231 4.320 0.017 0.000 0.219 204 A C 2.308 179.408 177.584 -0.808 0.000 1.176 204 A CA 2.069 53.411 52.037 -1.158 0.000 0.631 204 A CB -0.935 17.791 19.000 -0.457 0.000 0.814 204 A HN 1.059 nan 8.150 nan 0.000 0.446 205 S N -1.411 113.981 115.700 -0.514 0.000 2.660 205 S HA -0.024 4.457 4.470 0.017 0.000 0.228 205 S C 0.808 175.001 174.600 -0.678 0.000 0.966 205 S CA 0.649 58.549 58.200 -0.500 0.000 0.940 205 S CB -0.515 62.403 63.200 -0.471 0.000 0.773 205 S HN 0.703 nan 8.310 nan 0.000 0.535 206 H N -0.442 118.428 119.070 -0.333 0.000 2.767 206 H HA 0.270 4.837 4.556 0.017 0.000 0.260 206 H C -0.755 174.596 175.328 0.038 0.000 1.172 206 H CA -0.613 55.363 56.048 -0.120 0.000 1.048 206 H CB 0.082 29.830 29.762 -0.023 0.000 1.697 206 H HN 0.349 nan 8.280 nan 0.000 0.606 207 Y N 1.449 121.795 120.300 0.078 0.000 2.357 207 Y HA -0.078 4.482 4.550 0.016 0.000 0.340 207 Y C 2.122 178.052 175.900 0.050 0.000 1.260 207 Y CA -0.403 57.738 58.100 0.068 0.000 1.425 207 Y CB 0.640 39.125 38.460 0.042 0.000 1.326 207 Y HN -0.076 nan 8.280 nan 0.000 0.580 208 V N -0.211 119.836 119.914 0.221 0.000 2.237 208 V HA -0.092 4.038 4.120 0.017 0.000 0.245 208 V C 0.547 176.696 176.094 0.092 0.000 1.046 208 V CA 1.082 63.455 62.300 0.121 0.000 1.007 208 V CB -0.888 30.984 31.823 0.082 0.000 0.638 208 V HN 0.832 nan 8.190 nan 0.000 0.445 209 K N -0.056 120.395 120.400 0.085 0.000 6.900 209 K HA -0.176 4.154 4.320 0.017 0.000 0.714 209 K C 0.057 176.680 176.600 0.038 0.000 2.527 209 K CA 0.916 57.240 56.287 0.062 0.000 1.868 209 K CB -1.162 31.377 32.500 0.064 0.000 2.325 209 K HN 0.533 nan 8.250 nan 0.000 0.231 210 N N 0.967 119.684 118.700 0.029 0.000 2.606 210 N HA 0.099 4.849 4.740 0.017 0.000 0.208 210 N C -0.892 174.631 175.510 0.022 0.000 1.046 210 N CA 1.023 54.090 53.050 0.029 0.000 0.891 210 N CB 0.493 38.995 38.487 0.025 0.000 1.344 210 N HN 0.596 nan 8.380 nan 0.000 0.437 211 S N 0.965 116.677 115.700 0.019 0.000 3.405 211 S HA -0.184 4.296 4.470 0.017 0.000 0.373 211 S C 0.905 175.522 174.600 0.028 0.000 0.939 211 S CA 0.195 58.404 58.200 0.015 0.000 1.295 211 S CB -1.667 61.535 63.200 0.003 0.000 0.919 211 S HN 0.419 nan 8.310 nan 0.000 0.535 212 L N 1.015 122.265 121.223 0.045 0.000 2.651 212 L HA -0.040 4.310 4.340 0.017 0.000 0.236 212 L C 0.911 177.863 176.870 0.137 0.000 1.173 212 L CA 1.128 56.022 54.840 0.091 0.000 0.843 212 L CB -0.164 41.939 42.059 0.074 0.000 0.964 212 L HN 0.515 nan 8.230 nan 0.000 0.454 213 D N -0.585 119.850 120.400 0.058 0.000 2.417 213 D HA 0.012 4.662 4.640 0.017 0.000 0.250 213 D C -1.324 174.958 176.300 -0.029 0.000 1.166 213 D CA -1.499 52.509 54.000 0.014 0.000 0.881 213 D CB 1.037 41.830 40.800 -0.012 0.000 1.164 213 D HN 0.019 nan 8.370 nan 0.000 0.467 214 P HA -0.129 nan 4.420 nan 0.000 0.217 214 P C 0.427 177.652 177.300 -0.125 0.000 1.150 214 P CA 1.066 64.010 63.100 -0.261 0.000 0.832 214 P CB 0.302 31.718 31.700 -0.474 0.000 0.787 215 D N -0.368 119.986 120.400 -0.077 0.000 2.117 215 D HA -0.143 4.507 4.640 0.017 0.000 0.197 215 D C 2.122 178.398 176.300 -0.040 0.000 0.987 215 D CA 0.966 54.945 54.000 -0.035 0.000 0.829 215 D CB -0.324 40.454 40.800 -0.037 0.000 0.961 215 D HN 0.179 nan 8.370 nan 0.000 0.460 216 E N 0.561 120.734 120.200 -0.046 0.000 2.047 216 E HA -0.172 4.188 4.350 0.017 0.000 0.191 216 E C 2.168 178.729 176.600 -0.065 0.000 0.987 216 E CA 0.821 57.195 56.400 -0.043 0.000 0.799 216 E CB -0.190 29.492 29.700 -0.029 0.000 0.752 216 E HN 0.444 nan 8.360 nan 0.000 0.449 217 Q N 0.436 120.192 119.800 -0.075 0.000 2.061 217 Q HA -0.194 4.157 4.340 0.017 0.000 0.204 217 Q C 2.364 178.246 176.000 -0.197 0.000 0.984 217 Q CA 1.246 56.974 55.803 -0.125 0.000 0.846 217 Q CB -0.230 28.465 28.738 -0.072 0.000 0.902 217 Q HN 0.133 nan 8.270 nan 0.000 0.421 218 L N 0.241 121.368 121.223 -0.160 0.000 1.955 218 L HA -0.218 4.133 4.340 0.017 0.000 0.213 218 L C 1.997 178.748 176.870 -0.199 0.000 1.072 218 L CA 1.559 56.281 54.840 -0.196 0.000 0.755 218 L CB -0.579 41.420 42.059 -0.101 0.000 0.888 218 L HN 0.177 nan 8.230 nan 0.000 0.432 219 L N -0.055 121.108 121.223 -0.100 0.000 2.081 219 L HA -0.264 4.086 4.340 0.017 0.000 0.212 219 L C 2.232 179.058 176.870 -0.073 0.000 1.080 219 L CA 2.159 56.960 54.840 -0.065 0.000 0.754 219 L CB -1.130 40.913 42.059 -0.026 0.000 0.893 219 L HN 0.543 nan 8.230 nan 0.000 0.433 220 D N -0.957 119.385 120.400 -0.097 0.000 2.103 220 D HA -0.155 4.495 4.640 0.017 0.000 0.199 220 D C 2.290 178.527 176.300 -0.104 0.000 0.978 220 D CA 1.064 55.019 54.000 -0.074 0.000 0.829 220 D CB 0.088 40.841 40.800 -0.078 0.000 0.981 220 D HN 0.159 nan 8.370 nan 0.000 0.464 221 R N -0.305 120.024 120.500 -0.286 0.000 2.120 221 R HA 0.011 4.361 4.340 0.017 0.000 0.234 221 R C 2.407 178.575 176.300 -0.220 0.000 1.123 221 R CA 0.632 56.521 56.100 -0.352 0.000 0.975 221 R CB -0.040 29.842 30.300 -0.696 0.000 0.866 221 R HN 0.154 nan 8.270 nan 0.000 0.446 222 R N 0.562 120.879 120.500 -0.304 0.000 2.062 222 R HA -0.094 4.256 4.340 0.017 0.000 0.231 222 R C 2.222 178.575 176.300 0.088 0.000 1.136 222 R CA 1.183 57.219 56.100 -0.107 0.000 0.948 222 R CB -0.508 29.730 30.300 -0.103 0.000 0.845 222 R HN 0.236 nan 8.270 nan 0.000 0.430 223 R N 0.743 121.291 120.500 0.080 0.000 2.091 223 R HA -0.104 4.246 4.340 0.017 0.000 0.238 223 R C 2.171 178.595 176.300 0.208 0.000 1.136 223 R CA 1.533 57.731 56.100 0.163 0.000 0.959 223 R CB -0.152 30.218 30.300 0.116 0.000 0.856 223 R HN 0.014 nan 8.270 nan 0.000 0.437 224 V N 1.239 121.274 119.914 0.202 0.000 2.295 224 V HA -0.223 3.907 4.120 0.017 0.000 0.246 224 V C 2.409 178.640 176.094 0.229 0.000 1.049 224 V CA 2.159 64.607 62.300 0.246 0.000 1.024 224 V CB -0.605 31.424 31.823 0.343 0.000 0.648 224 V HN 0.479 nan 8.190 nan 0.000 0.447 225 E N -0.665 119.713 120.200 0.295 0.000 2.085 225 E HA -0.285 4.075 4.350 0.017 0.000 0.194 225 E C 2.248 179.042 176.600 0.324 0.000 0.994 225 E CA 1.781 58.375 56.400 0.323 0.000 0.801 225 E CB -0.231 29.724 29.700 0.425 0.000 0.743 225 E HN 0.652 nan 8.360 nan 0.000 0.453 226 Y N 2.170 122.565 120.300 0.159 0.000 2.145 226 Y HA -0.203 4.357 4.550 0.017 0.000 0.286 226 Y C 1.751 177.763 175.900 0.187 0.000 1.145 226 Y CA 1.940 60.136 58.100 0.160 0.000 1.148 226 Y CB -0.461 38.060 38.460 0.103 0.000 0.981 226 Y HN 0.086 nan 8.280 nan 0.000 0.507 227 D N 0.016 120.461 120.400 0.075 0.000 2.149 227 D HA -0.195 4.455 4.640 0.017 0.000 0.198 227 D C 2.351 178.581 176.300 -0.117 0.000 0.990 227 D CA 1.788 55.756 54.000 -0.054 0.000 0.839 227 D CB -0.394 40.433 40.800 0.044 0.000 0.948 227 D HN 0.432 nan 8.370 nan 0.000 0.460 228 I N -0.102 120.391 120.570 -0.128 0.000 2.202 228 I HA -0.218 3.962 4.170 0.017 0.000 0.242 228 I C 2.174 178.290 176.117 -0.003 0.000 1.091 228 I CA 0.565 61.777 61.300 -0.147 0.000 1.368 228 I CB -0.214 37.767 38.000 -0.031 0.000 1.058 228 I HN -0.090 nan 8.210 nan 0.000 0.410 229 F N 1.331 121.267 119.950 -0.024 0.000 2.095 229 F HA -0.277 4.260 4.527 0.017 0.000 0.298 229 F C 2.202 177.977 175.800 -0.042 0.000 1.104 229 F CA 1.613 59.616 58.000 0.005 0.000 1.232 229 F CB -0.146 38.939 39.000 0.141 0.000 0.987 229 F HN -0.106 nan 8.300 nan 0.000 0.475 230 L N 0.212 121.400 121.223 -0.058 0.000 2.043 230 L HA -0.250 4.100 4.340 0.017 0.000 0.212 230 L C 2.503 179.250 176.870 -0.204 0.000 1.075 230 L CA 1.664 56.397 54.840 -0.178 0.000 0.752 230 L CB -1.647 40.278 42.059 -0.224 0.000 0.891 230 L HN 0.328 nan 8.230 nan 0.000 0.432 231 L N -1.476 119.647 121.223 -0.167 0.000 2.072 231 L HA -0.169 4.181 4.340 0.017 0.000 0.205 231 L C 2.401 179.160 176.870 -0.186 0.000 1.079 231 L CA 0.569 55.331 54.840 -0.129 0.000 0.752 231 L CB -0.048 41.968 42.059 -0.073 0.000 0.906 231 L HN 0.005 nan 8.230 nan 0.000 0.436 232 V N -0.399 119.343 119.914 -0.287 0.000 2.343 232 V HA -0.317 3.813 4.120 0.017 0.000 0.247 232 V C 2.402 178.215 176.094 -0.468 0.000 1.051 232 V CA 2.079 64.104 62.300 -0.457 0.000 1.036 232 V CB -0.595 30.757 31.823 -0.784 0.000 0.654 232 V HN 0.530 nan 8.190 nan 0.000 0.451 233 E N 0.125 120.049 120.200 -0.459 0.000 2.085 233 E HA -0.299 4.061 4.350 0.017 0.000 0.194 233 E C 2.289 178.846 176.600 -0.073 0.000 0.994 233 E CA 1.686 57.944 56.400 -0.237 0.000 0.801 233 E CB -0.077 29.377 29.700 -0.409 0.000 0.743 233 E HN 0.716 nan 8.360 nan 0.000 0.453 234 E N 0.164 120.301 120.200 -0.105 0.000 2.077 234 E HA -0.176 4.184 4.350 0.017 0.000 0.193 234 E C 2.151 178.723 176.600 -0.047 0.000 0.989 234 E CA 0.825 57.194 56.400 -0.051 0.000 0.800 234 E CB -0.025 29.641 29.700 -0.057 0.000 0.746 234 E HN 0.311 nan 8.360 nan 0.000 0.452 235 L N -0.077 121.088 121.223 -0.097 0.000 2.456 235 L HA -0.118 4.232 4.340 0.017 0.000 0.224 235 L C 1.963 178.718 176.870 -0.192 0.000 1.148 235 L CA 0.631 55.341 54.840 -0.216 0.000 0.825 235 L CB -0.238 41.556 42.059 -0.443 0.000 0.937 235 L HN 0.265 nan 8.230 nan 0.000 0.450 236 H N -1.857 117.138 119.070 -0.126 0.000 2.729 236 H HA 0.093 4.659 4.556 0.017 0.000 0.263 236 H C 1.796 177.132 175.328 0.013 0.000 0.961 236 H CA 1.257 57.292 56.048 -0.021 0.000 1.217 236 H CB 1.097 30.915 29.762 0.094 0.000 1.447 236 H HN 0.311 nan 8.280 nan 0.000 0.496 237 V N -2.040 117.942 119.914 0.113 0.000 3.371 237 V HA 0.011 4.141 4.120 0.017 0.000 0.246 237 V C 2.098 178.227 176.094 0.058 0.000 1.303 237 V CA 0.064 62.418 62.300 0.089 0.000 1.156 237 V CB -0.404 31.476 31.823 0.095 0.000 0.929 237 V HN 0.046 nan 8.190 nan 0.000 0.459 238 L N 2.302 123.546 121.223 0.035 0.000 2.089 238 L HA -0.193 4.158 4.340 0.017 0.000 0.213 238 L C 1.930 178.808 176.870 0.013 0.000 1.079 238 L CA 2.745 57.600 54.840 0.025 0.000 0.758 238 L CB -0.911 41.154 42.059 0.010 0.000 0.891 238 L HN 0.402 nan 8.230 nan 0.000 0.433 239 D N -0.789 119.614 120.400 0.005 0.000 2.144 239 D HA -0.145 4.505 4.640 0.017 0.000 0.200 239 D C 2.152 178.438 176.300 -0.023 0.000 0.978 239 D CA 1.357 55.353 54.000 -0.007 0.000 0.833 239 D CB -0.058 40.740 40.800 -0.004 0.000 0.961 239 D HN 0.311 nan 8.370 nan 0.000 0.470 240 I N 0.496 121.060 120.570 -0.009 0.000 2.500 240 I HA -0.112 4.069 4.170 0.017 0.000 0.252 240 I C 1.974 178.033 176.117 -0.096 0.000 1.142 240 I CA 0.507 61.785 61.300 -0.036 0.000 1.451 240 I CB -0.720 37.303 38.000 0.038 0.000 1.093 240 I HN 0.034 nan 8.210 nan 0.000 0.430 241 I N 0.972 121.542 120.570 0.001 0.000 2.226 241 I HA -0.234 3.947 4.170 0.017 0.000 0.245 241 I C 2.706 178.794 176.117 -0.047 0.000 1.100 241 I CA 1.344 62.674 61.300 0.049 0.000 1.374 241 I CB -1.137 36.926 38.000 0.106 0.000 1.057 241 I HN 0.276 nan 8.210 nan 0.000 0.413 242 R N 1.709 122.177 120.500 -0.053 0.000 2.073 242 R HA -0.115 4.235 4.340 0.017 0.000 0.229 242 R C 1.830 178.068 176.300 -0.103 0.000 1.120 242 R CA 0.996 57.065 56.100 -0.052 0.000 0.967 242 R CB 0.004 30.287 30.300 -0.029 0.000 0.862 242 R HN 0.393 nan 8.270 nan 0.000 0.436 243 K N 0.306 120.616 120.400 -0.150 0.000 2.591 243 K HA 0.137 4.467 4.320 0.017 0.000 0.197 243 K C 0.430 176.879 176.600 -0.251 0.000 1.026 243 K CA 0.504 56.695 56.287 -0.159 0.000 1.127 243 K CB 0.047 32.473 32.500 -0.124 0.000 0.871 243 K HN 0.288 nan 8.250 nan 0.000 0.507 244 G N 1.088 109.674 108.800 -0.356 0.000 2.806 244 G HA2 -0.274 3.696 3.960 0.017 0.000 0.236 244 G HA3 -0.274 3.696 3.960 0.017 0.000 0.236 244 G C -0.772 173.732 174.900 -0.661 0.000 1.387 244 G CA -0.407 44.459 45.100 -0.390 0.000 0.884 244 G HN 0.313 nan 8.290 nan 0.000 0.560 245 F N -0.405 119.582 119.950 0.062 0.000 2.556 245 F HA 0.593 5.130 4.527 0.017 0.000 0.314 245 F C 1.392 177.219 175.800 0.046 0.000 1.106 245 F CA -0.068 57.979 58.000 0.079 0.000 0.911 245 F CB 1.984 41.079 39.000 0.158 0.000 1.190 245 F HN 0.739 nan 8.300 nan 0.000 0.448 246 G N 0.564 109.487 108.800 0.205 0.000 2.448 246 G HA2 0.200 4.170 3.960 0.017 0.000 0.218 246 G HA3 0.200 4.170 3.960 0.017 0.000 0.218 246 G C 0.174 175.141 174.900 0.112 0.000 1.135 246 G CA 0.873 46.044 45.100 0.119 0.000 0.784 246 G HN 0.642 nan 8.290 nan 0.000 0.543 247 S N -2.258 113.529 115.700 0.145 0.000 2.638 247 S HA 0.430 4.910 4.470 0.017 0.000 0.274 247 S C 0.684 175.353 174.600 0.115 0.000 1.157 247 S CA -0.141 58.120 58.200 0.101 0.000 0.826 247 S CB 1.670 64.915 63.200 0.075 0.000 1.139 247 S HN -0.073 nan 8.310 nan 0.000 0.474 248 V N 1.191 121.150 119.914 0.075 0.000 2.295 248 V HA -0.147 3.983 4.120 0.017 0.000 0.246 248 V C 2.126 178.283 176.094 0.106 0.000 1.049 248 V CA 2.302 64.657 62.300 0.091 0.000 1.024 248 V CB -0.906 30.951 31.823 0.056 0.000 0.648 248 V HN 0.913 nan 8.190 nan 0.000 0.447 249 D N -0.493 119.946 120.400 0.066 0.000 2.221 249 D HA -0.197 4.453 4.640 0.017 0.000 0.204 249 D C 2.168 178.488 176.300 0.034 0.000 0.982 249 D CA 1.482 55.506 54.000 0.040 0.000 0.857 249 D CB -0.011 40.809 40.800 0.033 0.000 0.934 249 D HN 0.659 nan 8.370 nan 0.000 0.475 250 E N -0.607 119.638 120.200 0.075 0.000 2.046 250 E HA -0.152 4.208 4.350 0.017 0.000 0.190 250 E C 2.049 178.644 176.600 -0.008 0.000 0.982 250 E CA 0.318 56.781 56.400 0.104 0.000 0.800 250 E CB -0.192 29.640 29.700 0.220 0.000 0.756 250 E HN 0.194 nan 8.360 nan 0.000 0.449 251 F N 1.338 121.109 119.950 -0.299 0.000 2.069 251 F HA -0.183 4.354 4.527 0.017 0.000 0.298 251 F C 2.077 177.578 175.800 -0.499 0.000 1.113 251 F CA 1.610 59.099 58.000 -0.852 0.000 1.214 251 F CB -0.324 38.276 39.000 -0.667 0.000 0.978 251 F HN 0.062 nan 8.300 nan 0.000 0.474 252 I N 0.007 120.352 120.570 -0.374 0.000 2.676 252 I HA -0.128 4.052 4.170 0.017 0.000 0.259 252 I C 2.337 178.266 176.117 -0.314 0.000 1.194 252 I CA 1.053 62.112 61.300 -0.401 0.000 1.473 252 I CB -0.441 37.507 38.000 -0.087 0.000 1.096 252 I HN 0.295 nan 8.210 nan 0.000 0.443 253 A N 0.287 122.974 122.820 -0.222 0.000 1.873 253 A HA -0.189 4.141 4.320 0.017 0.000 0.215 253 A C 2.231 179.717 177.584 -0.162 0.000 1.186 253 A CA 1.605 53.557 52.037 -0.141 0.000 0.616 253 A CB -0.758 18.201 19.000 -0.068 0.000 0.823 253 A HN 0.479 nan 8.150 nan 0.000 0.442 254 L N -0.843 120.257 121.223 -0.204 0.000 2.131 254 L HA 0.043 4.393 4.340 0.017 0.000 0.206 254 L C 2.736 179.453 176.870 -0.255 0.000 1.087 254 L CA 1.438 56.181 54.840 -0.161 0.000 0.767 254 L CB -0.367 41.664 42.059 -0.046 0.000 0.917 254 L HN 0.356 nan 8.230 nan 0.000 0.441 255 A N 0.319 122.838 122.820 -0.502 0.000 1.873 255 A HA -0.282 4.048 4.320 0.017 0.000 0.218 255 A C 2.041 179.457 177.584 -0.279 0.000 1.193 255 A CA 2.285 54.003 52.037 -0.532 0.000 0.629 255 A CB -0.894 17.519 19.000 -0.978 0.000 0.826 255 A HN 0.588 nan 8.150 nan 0.000 0.447 256 N N -0.314 118.243 118.700 -0.239 0.000 2.142 256 N HA -0.113 4.637 4.740 0.017 0.000 0.186 256 N C 2.096 177.541 175.510 -0.109 0.000 1.023 256 N CA 1.490 54.455 53.050 -0.142 0.000 0.852 256 N CB -0.608 37.809 38.487 -0.117 0.000 0.998 256 N HN 0.499 nan 8.380 nan 0.000 0.424 257 S N 0.340 115.973 115.700 -0.112 0.000 2.359 257 S HA -0.102 4.379 4.470 0.017 0.000 0.223 257 S C 2.049 176.601 174.600 -0.080 0.000 1.039 257 S CA 1.368 59.516 58.200 -0.087 0.000 1.042 257 S CB -0.359 62.795 63.200 -0.076 0.000 0.915 257 S HN 0.086 nan 8.310 nan 0.000 0.439 258 V N 1.324 121.193 119.914 -0.075 0.000 2.307 258 V HA -0.102 4.028 4.120 0.017 0.000 0.245 258 V C 2.678 178.765 176.094 -0.011 0.000 1.045 258 V CA 2.067 64.345 62.300 -0.037 0.000 1.024 258 V CB -1.112 30.701 31.823 -0.017 0.000 0.651 258 V HN 0.499 nan 8.190 nan 0.000 0.449 259 S N 1.049 116.729 115.700 -0.033 0.000 2.365 259 S HA -0.228 4.252 4.470 0.017 0.000 0.225 259 S C 1.790 176.375 174.600 -0.024 0.000 1.039 259 S CA 1.892 60.081 58.200 -0.018 0.000 1.033 259 S CB -0.489 62.687 63.200 -0.039 0.000 0.887 259 S HN 0.617 nan 8.310 nan 0.000 0.447 260 N N 0.649 119.322 118.700 -0.045 0.000 2.457 260 N HA 0.038 4.788 4.740 0.017 0.000 0.180 260 N C 1.572 177.045 175.510 -0.061 0.000 1.050 260 N CA 0.315 53.333 53.050 -0.052 0.000 0.906 260 N CB -0.255 38.197 38.487 -0.058 0.000 0.968 260 N HN 0.398 nan 8.380 nan 0.000 0.445 261 R N 1.283 121.747 120.500 -0.060 0.000 2.062 261 R HA 0.056 4.407 4.340 0.017 0.000 0.231 261 R C 1.879 178.156 176.300 -0.039 0.000 1.136 261 R CA 1.025 57.078 56.100 -0.078 0.000 0.948 261 R CB 0.075 30.305 30.300 -0.116 0.000 0.845 261 R HN 0.114 nan 8.270 nan 0.000 0.430 262 R N 0.331 120.843 120.500 0.019 0.000 2.091 262 R HA -0.116 4.234 4.340 0.017 0.000 0.238 262 R C 2.357 178.584 176.300 -0.122 0.000 1.136 262 R CA 1.481 57.547 56.100 -0.057 0.000 0.959 262 R CB -0.161 30.165 30.300 0.042 0.000 0.856 262 R HN 0.129 nan 8.270 nan 0.000 0.437 263 K N 0.299 120.655 120.400 -0.074 0.000 2.002 263 K HA -0.108 4.222 4.320 0.017 0.000 0.209 263 K C 2.197 178.748 176.600 -0.081 0.000 1.048 263 K CA 1.427 57.671 56.287 -0.072 0.000 0.930 263 K CB -0.723 31.747 32.500 -0.050 0.000 0.714 263 K HN 0.054 nan 8.250 nan 0.000 0.438 264 S N 0.716 116.368 115.700 -0.080 0.000 2.383 264 S HA -0.128 4.352 4.470 0.017 0.000 0.229 264 S C 2.008 176.554 174.600 -0.091 0.000 1.030 264 S CA 1.186 59.340 58.200 -0.077 0.000 1.002 264 S CB 0.074 63.229 63.200 -0.076 0.000 0.829 264 S HN 0.268 nan 8.310 nan 0.000 0.467 265 R N 0.278 120.703 120.500 -0.126 0.000 2.127 265 R HA 0.222 4.572 4.340 0.017 0.000 0.217 265 R C 2.667 178.865 176.300 -0.170 0.000 1.074 265 R CA 0.898 56.909 56.100 -0.149 0.000 0.991 265 R CB -0.460 29.722 30.300 -0.197 0.000 0.895 265 R HN 0.448 nan 8.270 nan 0.000 0.450 266 A N 0.958 123.659 122.820 -0.199 0.000 1.908 266 A HA -0.111 4.219 4.320 0.017 0.000 0.218 266 A C 2.319 179.852 177.584 -0.086 0.000 1.181 266 A CA 1.901 53.835 52.037 -0.172 0.000 0.627 266 A CB -1.129 17.762 19.000 -0.182 0.000 0.818 266 A HN 0.452 nan 8.150 nan 0.000 0.445 267 G N -0.444 108.316 108.800 -0.066 0.000 2.404 267 G HA2 -0.219 3.751 3.960 0.017 0.000 0.215 267 G HA3 -0.219 3.751 3.960 0.017 0.000 0.215 267 G C 1.633 176.519 174.900 -0.023 0.000 1.174 267 G CA 1.384 46.467 45.100 -0.028 0.000 0.780 267 G HN 0.525 nan 8.290 nan 0.000 0.537 268 K N 1.227 121.601 120.400 -0.044 0.000 2.097 268 K HA -0.044 4.286 4.320 0.017 0.000 0.206 268 K C 2.671 179.243 176.600 -0.046 0.000 1.049 268 K CA 1.608 57.867 56.287 -0.046 0.000 0.933 268 K CB -0.694 31.776 32.500 -0.051 0.000 0.717 268 K HN 0.220 nan 8.250 nan 0.000 0.442 269 S N -0.025 115.648 115.700 -0.045 0.000 2.359 269 S HA -0.174 4.307 4.470 0.017 0.000 0.223 269 S C 1.841 176.449 174.600 0.013 0.000 1.039 269 S CA 1.512 59.687 58.200 -0.041 0.000 1.042 269 S CB -0.518 62.688 63.200 0.010 0.000 0.915 269 S HN 0.353 nan 8.310 nan 0.000 0.439 270 L N 1.789 123.052 121.223 0.066 0.000 2.046 270 L HA 0.035 4.385 4.340 0.017 0.000 0.208 270 L C 2.296 179.185 176.870 0.031 0.000 1.077 270 L CA 2.042 56.937 54.840 0.093 0.000 0.747 270 L CB -1.186 40.932 42.059 0.099 0.000 0.896 270 L HN 0.418 nan 8.230 nan 0.000 0.432 271 E N -0.824 119.395 120.200 0.033 0.000 2.049 271 E HA -0.274 4.087 4.350 0.017 0.000 0.198 271 E C 2.113 178.737 176.600 0.040 0.000 1.007 271 E CA 1.540 57.981 56.400 0.068 0.000 0.809 271 E CB -0.286 29.399 29.700 -0.026 0.000 0.749 271 E HN 0.271 nan 8.360 nan 0.000 0.450 272 L N 0.767 121.953 121.223 -0.061 0.000 2.012 272 L HA -0.202 4.148 4.340 0.017 0.000 0.210 272 L C 2.291 179.070 176.870 -0.151 0.000 1.073 272 L CA 1.825 56.571 54.840 -0.157 0.000 0.748 272 L CB -1.237 40.732 42.059 -0.151 0.000 0.891 272 L HN 0.286 nan 8.230 nan 0.000 0.431 273 H N -0.814 118.254 119.070 -0.004 0.000 2.422 273 H HA -0.079 4.487 4.556 0.017 0.000 0.298 273 H C 2.299 177.499 175.328 -0.213 0.000 1.098 273 H CA 1.295 57.336 56.048 -0.011 0.000 1.315 273 H CB 0.011 29.754 29.762 -0.032 0.000 1.382 273 H HN 0.290 nan 8.280 nan 0.000 0.523 274 L N 0.012 121.066 121.223 -0.282 0.000 2.162 274 L HA -0.059 4.291 4.340 0.017 0.000 0.205 274 L C 2.592 178.809 176.870 -1.088 0.000 1.086 274 L CA 0.690 55.025 54.840 -0.842 0.000 0.778 274 L CB -0.216 41.222 42.059 -1.035 0.000 0.928 274 L HN 0.203 nan 8.230 nan 0.000 0.446 275 E N -0.265 119.660 120.200 -0.459 0.000 2.051 275 E HA -0.254 4.106 4.350 0.017 0.000 0.192 275 E C 2.209 178.746 176.600 -0.105 0.000 0.991 275 E CA 1.307 57.594 56.400 -0.188 0.000 0.799 275 E CB 0.083 29.807 29.700 0.041 0.000 0.748 275 E HN 0.485 nan 8.360 nan 0.000 0.449 276 H N 0.252 119.328 119.070 0.011 0.000 2.353 276 H HA -0.115 4.451 4.556 0.015 0.000 0.300 276 H C 2.353 177.714 175.328 0.055 0.000 1.090 276 H CA 1.219 57.313 56.048 0.077 0.000 1.327 276 H CB -0.269 29.555 29.762 0.103 0.000 1.383 276 H HN 0.249 nan 8.280 nan 0.000 0.508 277 L N -0.306 120.936 121.223 0.032 0.000 2.093 277 L HA -0.154 4.196 4.340 0.017 0.000 0.208 277 L C 2.383 179.353 176.870 0.166 0.000 1.085 277 L CA 0.612 55.483 54.840 0.052 0.000 0.755 277 L CB -0.383 41.583 42.059 -0.156 0.000 0.904 277 L HN 0.078 nan 8.230 nan 0.000 0.435 278 F N -0.047 119.901 119.950 -0.003 0.000 2.095 278 F HA -0.253 4.283 4.527 0.016 0.000 0.298 278 F C 2.469 178.371 175.800 0.171 0.000 1.104 278 F CA 0.895 58.892 58.000 -0.005 0.000 1.232 278 F CB -0.846 37.956 39.000 -0.329 0.000 0.987 278 F HN -0.044 nan 8.300 nan 0.000 0.475 279 I N 0.041 120.860 120.570 0.415 0.000 2.226 279 I HA -0.231 3.950 4.170 0.017 0.000 0.245 279 I C 2.037 178.289 176.117 0.224 0.000 1.100 279 I CA 1.407 62.911 61.300 0.339 0.000 1.374 279 I CB -1.338 36.855 38.000 0.322 0.000 1.057 279 I HN 0.268 nan 8.210 nan 0.000 0.413 280 E N -0.426 119.897 120.200 0.205 0.000 2.274 280 E HA -0.134 4.226 4.350 0.017 0.000 0.194 280 E C 1.312 177.867 176.600 -0.076 0.000 0.996 280 E CA 0.581 57.022 56.400 0.067 0.000 0.840 280 E CB 0.054 29.788 29.700 0.055 0.000 0.772 280 E HN 0.585 nan 8.360 nan 0.000 0.491 281 H N -1.370 117.773 119.070 0.122 0.000 2.592 281 H HA 0.206 4.772 4.556 0.017 0.000 0.279 281 H C 0.993 176.382 175.328 0.103 0.000 1.089 281 H CA 0.614 56.723 56.048 0.102 0.000 1.150 281 H CB 1.442 31.266 29.762 0.102 0.000 1.575 281 H HN 0.314 nan 8.280 nan 0.000 0.547 282 G N 1.206 110.115 108.800 0.182 0.000 2.176 282 G HA2 -0.235 3.736 3.960 0.017 0.000 0.232 282 G HA3 -0.235 3.736 3.960 0.017 0.000 0.232 282 G C 0.268 175.266 174.900 0.163 0.000 0.986 282 G CA -0.258 44.927 45.100 0.141 0.000 0.643 282 G HN 0.341 nan 8.290 nan 0.000 0.522 283 L N 1.447 122.801 121.223 0.218 0.000 2.375 283 L HA 0.431 4.782 4.340 0.017 0.000 0.276 283 L C 1.721 178.793 176.870 0.337 0.000 1.162 283 L CA -0.376 54.605 54.840 0.235 0.000 0.991 283 L CB 0.384 42.523 42.059 0.134 0.000 1.315 283 L HN 0.300 nan 8.230 nan 0.000 0.431 284 R N 0.941 121.536 120.500 0.159 0.000 2.254 284 R HA 0.053 4.403 4.340 0.017 0.000 0.195 284 R C 0.238 176.481 176.300 -0.094 0.000 0.957 284 R CA -0.027 56.084 56.100 0.018 0.000 1.024 284 R CB 0.382 30.570 30.300 -0.186 0.000 0.952 284 R HN 0.578 nan 8.270 nan 0.000 0.484 285 H N 0.910 120.100 119.070 0.200 0.000 2.982 285 H HA 0.109 4.670 4.556 0.009 0.000 0.261 285 H C -0.931 174.523 175.328 0.211 0.000 1.603 285 H CA 0.168 56.265 56.048 0.081 0.000 1.398 285 H CB -0.658 29.103 29.762 -0.001 0.000 1.693 285 H HN 0.083 nan 8.280 nan 0.000 0.535 286 F N -0.291 119.684 119.950 0.042 0.000 2.665 286 F HA 0.676 5.218 4.527 0.026 0.000 0.308 286 F C -1.641 174.090 175.800 -0.114 0.000 1.112 286 F CA -1.401 56.523 58.000 -0.128 0.000 0.972 286 F CB 0.980 39.907 39.000 -0.122 0.000 1.295 286 F HN 0.207 nan 8.300 nan 0.000 0.440 287 A N 2.031 124.780 122.820 -0.118 0.000 2.303 287 A HA 0.565 4.896 4.320 0.017 0.000 0.320 287 A C 0.495 178.062 177.584 -0.030 0.000 1.192 287 A CA 0.096 52.045 52.037 -0.146 0.000 0.821 287 A CB 1.365 20.272 19.000 -0.155 0.000 1.188 287 A HN 1.103 nan 8.150 nan 0.000 0.492 288 T N 0.695 115.222 114.554 -0.045 0.000 2.735 288 T HA -0.075 4.286 4.350 0.017 0.000 0.256 288 T C 1.235 175.830 174.700 -0.175 0.000 1.042 288 T CA 1.802 63.845 62.100 -0.096 0.000 1.147 288 T CB -0.105 68.740 68.868 -0.038 0.000 0.865 288 T HN 0.561 nan 8.240 nan 0.000 0.421 289 Q N 1.209 120.930 119.800 -0.131 0.000 2.286 289 Q HA 0.592 4.942 4.340 0.017 0.000 0.281 289 Q C -0.285 175.648 176.000 -0.112 0.000 0.897 289 Q CA -0.285 55.445 55.803 -0.121 0.000 1.023 289 Q CB -0.251 28.430 28.738 -0.095 0.000 1.151 289 Q HN 0.587 nan 8.270 nan 0.000 0.445 290 A N 0.653 123.395 122.820 -0.130 0.000 2.488 290 A HA 0.265 4.595 4.320 0.017 0.000 0.249 290 A C -0.244 177.264 177.584 -0.126 0.000 1.083 290 A CA -0.190 51.770 52.037 -0.128 0.000 0.768 290 A CB -0.030 18.870 19.000 -0.166 0.000 1.017 290 A HN 0.539 nan 8.150 nan 0.000 0.496 291 I N 3.348 123.872 120.570 -0.077 0.000 2.416 291 I HA 0.148 4.329 4.170 0.017 0.000 0.288 291 I C 1.601 177.699 176.117 -0.032 0.000 1.051 291 I CA 0.121 61.394 61.300 -0.044 0.000 1.375 291 I CB 1.293 39.285 38.000 -0.012 0.000 1.407 291 I HN 0.963 nan 8.210 nan 0.000 0.516 292 T N 1.604 116.086 114.554 -0.119 0.000 3.401 292 T HA 0.108 4.468 4.350 0.017 0.000 0.225 292 T C 1.211 175.969 174.700 0.096 0.000 0.961 292 T CA 0.247 62.197 62.100 -0.250 0.000 1.429 292 T CB -0.108 68.527 68.868 -0.389 0.000 1.213 292 T HN 0.424 nan 8.240 nan 0.000 0.440 293 E N 0.740 120.986 120.200 0.077 0.000 2.452 293 E HA 0.418 4.779 4.350 0.017 0.000 0.197 293 E C 1.303 177.952 176.600 0.081 0.000 1.022 293 E CA 0.688 57.161 56.400 0.122 0.000 0.890 293 E CB 0.462 30.216 29.700 0.091 0.000 0.918 293 E HN 0.833 nan 8.360 nan 0.000 0.496 294 G N -0.213 108.615 108.800 0.047 0.000 2.255 294 G HA2 -0.246 3.724 3.960 0.017 0.000 0.196 294 G HA3 -0.246 3.724 3.960 0.017 0.000 0.196 294 G C 0.740 175.641 174.900 0.003 0.000 0.998 294 G CA 0.197 45.310 45.100 0.021 0.000 0.656 294 G HN 0.297 nan 8.290 nan 0.000 0.490 295 N N -0.203 118.499 118.700 0.003 0.000 2.395 295 N HA 0.193 4.944 4.740 0.017 0.000 0.237 295 N C 0.181 175.681 175.510 -0.017 0.000 1.063 295 N CA -0.486 52.560 53.050 -0.006 0.000 1.187 295 N CB 0.269 38.756 38.487 -0.000 0.000 1.551 295 N HN -0.033 nan 8.380 nan 0.000 0.621 296 K N 2.697 123.088 120.400 -0.016 0.000 2.401 296 K HA 0.061 4.392 4.320 0.017 0.000 0.278 296 K C -0.601 175.973 176.600 -0.043 0.000 1.018 296 K CA 0.423 56.696 56.287 -0.024 0.000 0.981 296 K CB 0.678 33.170 32.500 -0.013 0.000 0.933 296 K HN 0.373 nan 8.250 nan 0.000 0.477 297 K N 3.607 123.976 120.400 -0.052 0.000 2.394 297 K HA 0.373 4.703 4.320 0.017 0.000 0.260 297 K C -2.558 173.998 176.600 -0.074 0.000 0.967 297 K CA -1.942 54.299 56.287 -0.077 0.000 0.855 297 K CB 1.323 33.774 32.500 -0.082 0.000 1.101 297 K HN 0.236 nan 8.250 nan 0.000 0.433 298 P HA 0.057 nan 4.420 nan 0.000 0.271 298 P C -0.400 176.845 177.300 -0.091 0.000 1.218 298 P CA -0.143 62.934 63.100 -0.039 0.000 0.780 298 P CB 0.824 32.521 31.700 -0.006 0.000 0.901 299 D N 0.758 121.114 120.400 -0.074 0.000 2.116 299 D HA -0.112 4.538 4.640 0.017 0.000 0.193 299 D C 0.074 176.025 176.300 -0.581 0.000 0.998 299 D CA 1.884 55.721 54.000 -0.271 0.000 0.836 299 D CB -0.332 40.416 40.800 -0.087 0.000 0.951 299 D HN 0.381 nan 8.370 nan 0.000 0.449 300 F N -0.904 119.058 119.950 0.021 0.000 2.561 300 F HA 0.460 4.995 4.527 0.014 0.000 0.313 300 F C -0.578 175.055 175.800 -0.277 0.000 1.126 300 F CA -1.132 56.794 58.000 -0.123 0.000 0.918 300 F CB 1.790 40.775 39.000 -0.025 0.000 1.199 300 F HN -0.293 nan 8.300 nan 0.000 0.444 301 L N 3.683 124.707 121.223 -0.331 0.000 2.362 301 L HA 0.778 5.128 4.340 0.017 0.000 0.271 301 L C -1.719 174.836 176.870 -0.524 0.000 1.002 301 L CA -0.629 54.038 54.840 -0.289 0.000 0.818 301 L CB 1.399 43.340 42.059 -0.196 0.000 1.298 301 L HN 0.443 nan 8.230 nan 0.000 0.420 302 F N 4.514 124.525 119.950 0.102 0.000 2.565 302 F HA 0.560 5.095 4.527 0.014 0.000 0.313 302 F C -1.752 173.933 175.800 -0.191 0.000 1.091 302 F CA -1.205 56.783 58.000 -0.020 0.000 0.915 302 F CB 1.676 40.757 39.000 0.135 0.000 1.208 302 F HN 0.380 nan 8.300 nan 0.000 0.453 303 P HA 0.131 nan 4.420 nan 0.000 0.245 303 P C -0.337 176.791 177.300 -0.286 0.000 1.203 303 P CA 0.400 63.133 63.100 -0.612 0.000 0.792 303 P CB 1.067 32.041 31.700 -1.211 0.000 0.997 304 S N -1.569 113.965 115.700 -0.278 0.000 2.537 304 S HA 0.512 4.993 4.470 0.017 0.000 0.271 304 S C 0.791 175.310 174.600 -0.136 0.000 1.148 304 S CA -0.088 57.997 58.200 -0.191 0.000 0.868 304 S CB 1.522 64.607 63.200 -0.193 0.000 1.115 304 S HN -0.023 nan 8.310 nan 0.000 0.461 305 A N 1.997 124.761 122.820 -0.092 0.000 1.940 305 A HA 0.043 4.373 4.320 0.017 0.000 0.219 305 A C 2.013 179.653 177.584 0.093 0.000 1.176 305 A CA 2.338 54.364 52.037 -0.020 0.000 0.631 305 A CB -1.247 17.740 19.000 -0.021 0.000 0.814 305 A HN 0.974 nan 8.150 nan 0.000 0.446 306 G N -0.615 108.198 108.800 0.021 0.000 2.414 306 G HA2 0.034 4.004 3.960 0.017 0.000 0.215 306 G HA3 0.034 4.004 3.960 0.017 0.000 0.215 306 G C 1.772 176.667 174.900 -0.008 0.000 1.188 306 G CA 1.362 46.484 45.100 0.037 0.000 0.783 306 G HN 0.824 nan 8.290 nan 0.000 0.537 307 A N -0.167 122.550 122.820 -0.171 0.000 1.978 307 A HA -0.080 4.250 4.320 0.017 0.000 0.220 307 A C 2.182 179.581 177.584 -0.308 0.000 1.170 307 A CA 1.715 53.505 52.037 -0.412 0.000 0.636 307 A CB -0.663 17.726 19.000 -1.019 0.000 0.810 307 A HN 0.520 nan 8.150 nan 0.000 0.448 308 Y N -0.140 119.977 120.300 -0.305 0.000 2.224 308 Y HA -0.243 4.316 4.550 0.015 0.000 0.289 308 Y C 2.108 177.836 175.900 -0.286 0.000 1.146 308 Y CA 2.383 60.316 58.100 -0.277 0.000 1.182 308 Y CB -0.203 38.069 38.460 -0.313 0.000 0.983 308 Y HN 0.546 nan 8.280 nan 0.000 0.524 309 H N -1.373 117.762 119.070 0.108 0.000 2.539 309 H HA 0.075 4.640 4.556 0.015 0.000 0.269 309 H C -0.014 175.320 175.328 0.009 0.000 0.980 309 H CA 0.316 56.399 56.048 0.058 0.000 1.152 309 H CB 0.053 29.869 29.762 0.089 0.000 1.407 309 H HN 0.079 nan 8.280 nan 0.000 0.564 310 D N 0.466 120.914 120.400 0.080 0.000 2.338 310 D HA -0.053 4.597 4.640 0.017 0.000 0.255 310 D C 1.160 177.508 176.300 0.080 0.000 1.237 310 D CA 0.280 54.330 54.000 0.082 0.000 0.883 310 D CB 1.061 41.914 40.800 0.089 0.000 1.087 310 D HN 0.104 nan 8.370 nan 0.000 0.485 311 T N 2.763 117.355 114.554 0.065 0.000 3.098 311 T HA -0.071 4.289 4.350 0.017 0.000 0.266 311 T C 0.885 175.615 174.700 0.050 0.000 1.145 311 T CA 1.026 63.152 62.100 0.043 0.000 1.092 311 T CB 0.132 69.021 68.868 0.035 0.000 0.908 311 T HN 0.468 nan 8.240 nan 0.000 0.526 312 E N -0.627 119.619 120.200 0.077 0.000 2.630 312 E HA 0.214 4.574 4.350 0.017 0.000 0.218 312 E C -0.512 176.140 176.600 0.085 0.000 0.977 312 E CA -0.456 55.981 56.400 0.061 0.000 1.038 312 E CB 0.500 30.227 29.700 0.045 0.000 1.051 312 E HN 0.422 nan 8.360 nan 0.000 0.487 313 F N 3.681 123.623 119.950 -0.013 0.000 2.427 313 F HA 0.241 4.776 4.527 0.014 0.000 0.352 313 F C -1.996 173.795 175.800 -0.014 0.000 1.100 313 F CA -2.826 55.168 58.000 -0.009 0.000 1.191 313 F CB 0.764 39.759 39.000 -0.009 0.000 1.128 313 F HN -0.156 nan 8.300 nan 0.000 0.533 314 P HA -0.034 nan 4.420 nan 0.000 0.264 314 P C 0.869 178.165 177.300 -0.006 0.000 1.236 314 P CA 0.262 63.239 63.100 -0.204 0.000 0.811 314 P CB 1.000 32.517 31.700 -0.306 0.000 0.840 315 V N 3.622 123.570 119.914 0.057 0.000 2.546 315 V HA -0.242 3.888 4.120 0.017 0.000 0.254 315 V C 2.426 178.577 176.094 0.094 0.000 1.076 315 V CA 2.235 64.582 62.300 0.077 0.000 1.087 315 V CB -0.890 30.932 31.823 -0.003 0.000 0.674 315 V HN 0.592 nan 8.190 nan 0.000 0.470 316 E N -0.346 119.891 120.200 0.062 0.000 2.427 316 E HA -0.150 4.210 4.350 0.017 0.000 0.196 316 E C 1.258 177.917 176.600 0.098 0.000 1.028 316 E CA 0.721 57.163 56.400 0.070 0.000 0.864 316 E CB -0.496 29.225 29.700 0.034 0.000 0.813 316 E HN 0.553 nan 8.360 nan 0.000 0.514 317 N N 0.375 119.154 118.700 0.132 0.000 2.353 317 N HA 0.068 4.818 4.740 0.017 0.000 0.185 317 N C -0.076 175.736 175.510 0.503 0.000 1.098 317 N CA -0.038 53.148 53.050 0.226 0.000 0.872 317 N CB 0.081 38.621 38.487 0.088 0.000 0.970 317 N HN 0.088 nan 8.380 nan 0.000 0.467 318 L N 1.586 123.080 121.223 0.452 0.000 2.426 318 L HA 0.173 4.523 4.340 0.017 0.000 0.271 318 L C 0.429 177.522 176.870 0.371 0.000 1.169 318 L CA 0.575 55.654 54.840 0.398 0.000 0.836 318 L CB 0.258 42.474 42.059 0.261 0.000 1.112 318 L HN -0.037 nan 8.230 nan 0.000 0.465 319 R N 3.977 124.747 120.500 0.450 0.000 2.771 319 R HA 0.619 4.970 4.340 0.017 0.000 0.274 319 R C -0.962 175.729 176.300 0.651 0.000 0.987 319 R CA -0.677 55.708 56.100 0.475 0.000 0.908 319 R CB 2.282 32.743 30.300 0.269 0.000 1.213 319 R HN 0.663 nan 8.270 nan 0.000 0.468 320 M N 2.473 122.442 119.600 0.616 0.000 2.378 320 M HA 0.396 4.886 4.480 0.017 0.000 0.289 320 M C -1.821 174.849 176.300 0.618 0.000 1.136 320 M CA -1.036 54.603 55.300 0.565 0.000 0.917 320 M CB 2.134 34.939 32.600 0.342 0.000 1.669 320 M HN 0.465 nan 8.290 nan 0.000 0.461 321 L N 4.667 126.290 121.223 0.667 0.000 2.345 321 L HA 0.757 5.107 4.340 0.017 0.000 0.274 321 L C -0.734 176.396 176.870 0.435 0.000 0.999 321 L CA 0.008 55.177 54.840 0.549 0.000 0.849 321 L CB 1.307 43.717 42.059 0.585 0.000 1.220 321 L HN 0.818 nan 8.230 nan 0.000 0.422 322 A N 4.494 127.504 122.820 0.318 0.000 2.354 322 A HA 0.703 5.033 4.320 0.017 0.000 0.269 322 A C -0.734 177.014 177.584 0.273 0.000 1.109 322 A CA -0.376 51.812 52.037 0.252 0.000 0.800 322 A CB 0.730 19.853 19.000 0.205 0.000 1.045 322 A HN 0.506 nan 8.150 nan 0.000 0.489 323 V N 3.437 123.498 119.914 0.244 0.000 2.444 323 V HA 0.441 4.571 4.120 0.017 0.000 0.294 323 V C -0.339 175.873 176.094 0.196 0.000 1.022 323 V CA -0.621 61.838 62.300 0.264 0.000 0.850 323 V CB 1.505 33.480 31.823 0.252 0.000 0.992 323 V HN 0.868 nan 8.190 nan 0.000 0.426 324 K N 2.556 123.078 120.400 0.204 0.000 2.578 324 K HA 0.315 4.645 4.320 0.017 0.000 0.250 324 K C 0.991 177.666 176.600 0.124 0.000 0.955 324 K CA -0.266 56.105 56.287 0.140 0.000 0.825 324 K CB 2.312 34.891 32.500 0.131 0.000 1.151 324 K HN 0.833 nan 8.250 nan 0.000 0.432 325 T N -0.921 113.688 114.554 0.092 0.000 2.684 325 T HA -0.105 4.255 4.350 0.017 0.000 0.267 325 T C 0.936 175.654 174.700 0.031 0.000 1.036 325 T CA 1.280 63.416 62.100 0.060 0.000 1.148 325 T CB -0.035 68.841 68.868 0.014 0.000 0.863 325 T HN 0.403 nan 8.240 nan 0.000 0.436 326 T N -0.313 114.258 114.554 0.028 0.000 2.876 326 T HA 0.515 4.875 4.350 0.017 0.000 0.289 326 T C 0.650 175.384 174.700 0.057 0.000 1.014 326 T CA -0.784 61.331 62.100 0.025 0.000 0.986 326 T CB 1.837 70.709 68.868 0.005 0.000 1.021 326 T HN 0.318 nan 8.240 nan 0.000 0.458 327 C N 1.584 120.926 119.300 0.070 0.000 2.668 327 C HA 0.254 4.724 4.460 0.017 0.000 0.283 327 C C 1.776 176.863 174.990 0.162 0.000 1.317 327 C CA -0.017 59.085 59.018 0.141 0.000 1.696 327 C CB -0.759 27.061 27.740 0.134 0.000 2.138 327 C HN 1.088 nan 8.230 nan 0.000 0.520 328 K N 0.567 121.043 120.400 0.126 0.000 1.931 328 K HA -0.278 4.052 4.320 0.017 0.000 0.126 328 K C 0.796 177.537 176.600 0.235 0.000 1.372 328 K CA 1.985 58.348 56.287 0.127 0.000 0.483 328 K CB -1.244 31.298 32.500 0.070 0.000 0.562 328 K HN 0.666 nan 8.250 nan 0.000 0.923 329 D N 0.897 121.382 120.400 0.141 0.000 2.317 329 D HA -0.086 4.564 4.640 0.017 0.000 0.211 329 D C 1.538 177.836 176.300 -0.003 0.000 0.966 329 D CA 1.132 55.185 54.000 0.089 0.000 0.876 329 D CB -0.167 40.646 40.800 0.022 0.000 0.927 329 D HN 0.315 nan 8.370 nan 0.000 0.519 330 R N 0.540 121.073 120.500 0.054 0.000 2.280 330 R HA -0.010 4.341 4.340 0.017 0.000 0.207 330 R C 2.162 178.473 176.300 0.018 0.000 1.043 330 R CA 0.876 56.982 56.100 0.009 0.000 1.006 330 R CB -0.371 29.951 30.300 0.038 0.000 0.885 330 R HN 0.472 nan 8.270 nan 0.000 0.467 331 W N 1.734 123.043 121.300 0.014 0.000 2.350 331 W HA -0.184 4.486 4.660 0.016 0.000 0.289 331 W C 0.641 177.173 176.519 0.021 0.000 1.215 331 W CA 0.712 58.071 57.345 0.023 0.000 1.236 331 W CB -0.568 28.907 29.460 0.026 0.000 1.130 331 W HN -0.006 nan 8.180 nan 0.000 0.541 332 R N 1.104 121.063 120.500 -0.901 0.000 2.285 332 R HA -0.082 4.268 4.340 0.017 0.000 0.213 332 R C 2.034 178.126 176.300 -0.347 0.000 1.068 332 R CA 1.245 56.802 56.100 -0.905 0.000 1.004 332 R CB -0.489 29.212 30.300 -0.998 0.000 0.873 332 R HN 0.421 nan 8.270 nan 0.000 0.467 333 Q N 0.798 120.478 119.800 -0.199 0.000 2.435 333 Q HA -0.037 4.313 4.340 0.017 0.000 0.207 333 Q C 1.818 177.801 176.000 -0.028 0.000 0.956 333 Q CA 0.720 56.467 55.803 -0.093 0.000 0.917 333 Q CB 0.002 28.704 28.738 -0.059 0.000 0.997 333 Q HN 0.489 nan 8.270 nan 0.000 0.497 334 I N -3.540 117.039 120.570 0.015 0.000 3.603 334 I HA -0.047 4.134 4.170 0.017 0.000 0.297 334 I C 1.146 177.310 176.117 0.078 0.000 1.269 334 I CA 0.156 61.501 61.300 0.075 0.000 1.361 334 I CB -0.018 38.071 38.000 0.147 0.000 1.063 334 I HN -0.060 nan 8.210 nan 0.000 0.448 335 L N 2.140 123.390 121.223 0.045 0.000 1.926 335 L HA -0.213 4.137 4.340 0.017 0.000 0.239 335 L C 1.077 177.988 176.870 0.068 0.000 1.087 335 L CA 1.734 56.612 54.840 0.063 0.000 0.844 335 L CB -1.879 40.190 42.059 0.016 0.000 0.906 335 L HN 0.384 nan 8.230 nan 0.000 0.427 336 N N 0.685 119.414 118.700 0.047 0.000 2.747 336 N HA -0.047 4.703 4.740 0.017 0.000 0.252 336 N C 1.063 176.601 175.510 0.047 0.000 1.352 336 N CA 0.135 53.219 53.050 0.056 0.000 0.960 336 N CB -0.225 38.290 38.487 0.046 0.000 1.303 336 N HN 0.389 nan 8.380 nan 0.000 0.518 337 E N 0.127 120.357 120.200 0.050 0.000 2.358 337 E HA 0.058 4.418 4.350 0.017 0.000 0.195 337 E C 0.030 176.644 176.600 0.024 0.000 1.010 337 E CA 0.376 56.794 56.400 0.029 0.000 0.856 337 E CB 0.284 30.003 29.700 0.033 0.000 0.795 337 E HN 0.381 nan 8.360 nan 0.000 0.504 338 A N 1.124 123.986 122.820 0.069 0.000 3.007 338 A HA 0.157 4.487 4.320 0.017 0.000 0.314 338 A C -0.325 177.338 177.584 0.132 0.000 1.153 338 A CA -0.607 51.506 52.037 0.127 0.000 0.780 338 A CB 0.430 19.527 19.000 0.161 0.000 1.258 338 A HN -0.094 nan 8.150 nan 0.000 0.460 339 D N 0.871 121.338 120.400 0.111 0.000 2.220 339 D HA -0.215 4.436 4.640 0.017 0.000 0.198 339 D C 1.528 177.784 176.300 -0.074 0.000 1.001 339 D CA 1.705 55.736 54.000 0.051 0.000 0.875 339 D CB 0.230 41.071 40.800 0.068 0.000 0.921 339 D HN 0.687 nan 8.370 nan 0.000 0.454 340 K N -0.494 119.881 120.400 -0.042 0.000 2.296 340 K HA 0.068 4.398 4.320 0.017 0.000 0.200 340 K C 0.382 176.821 176.600 -0.267 0.000 1.048 340 K CA 0.341 56.502 56.287 -0.211 0.000 0.966 340 K CB 0.294 32.542 32.500 -0.421 0.000 0.754 340 K HN 0.141 nan 8.250 nan 0.000 0.466 341 I N 0.168 120.660 120.570 -0.131 0.000 2.362 341 I HA 0.133 4.313 4.170 0.017 0.000 0.289 341 I C 0.235 176.289 176.117 -0.104 0.000 0.994 341 I CA -0.552 60.709 61.300 -0.066 0.000 1.158 341 I CB 1.548 39.635 38.000 0.144 0.000 1.315 341 I HN 0.095 nan 8.210 nan 0.000 0.451 342 H N 2.342 121.467 119.070 0.092 0.000 2.476 342 H HA 0.156 4.722 4.556 0.018 0.000 0.292 342 H C 0.440 175.803 175.328 0.059 0.000 1.019 342 H CA 0.155 56.244 56.048 0.069 0.000 1.330 342 H CB 0.497 30.287 29.762 0.047 0.000 1.451 342 H HN 0.431 nan 8.280 nan 0.000 0.535 343 Q N 2.570 122.471 119.800 0.168 0.000 2.402 343 Q HA 0.131 4.481 4.340 0.017 0.000 0.238 343 Q C -0.719 175.329 176.000 0.080 0.000 1.126 343 Q CA -0.179 55.673 55.803 0.081 0.000 0.904 343 Q CB 0.590 29.365 28.738 0.062 0.000 1.357 343 Q HN 0.260 nan 8.270 nan 0.000 0.491 344 V N 0.791 120.738 119.914 0.054 0.000 2.630 344 V HA 0.529 4.660 4.120 0.017 0.000 0.305 344 V C -0.461 175.638 176.094 0.008 0.000 1.046 344 V CA -0.944 61.427 62.300 0.119 0.000 0.934 344 V CB 1.599 33.518 31.823 0.161 0.000 1.003 344 V HN 0.602 nan 8.190 nan 0.000 0.451 345 H N 3.596 122.788 119.070 0.203 0.000 2.467 345 H HA 0.730 5.297 4.556 0.018 0.000 0.326 345 H C -0.561 174.850 175.328 0.138 0.000 1.094 345 H CA -0.366 55.779 56.048 0.162 0.000 1.253 345 H CB 1.712 31.592 29.762 0.196 0.000 1.439 345 H HN 0.775 nan 8.280 nan 0.000 0.479 346 L N 4.522 125.857 121.223 0.187 0.000 2.325 346 L HA 0.385 4.735 4.340 0.017 0.000 0.281 346 L C -1.589 175.358 176.870 0.129 0.000 1.004 346 L CA -0.681 54.260 54.840 0.167 0.000 0.823 346 L CB 0.359 42.498 42.059 0.133 0.000 1.236 346 L HN 0.527 nan 8.230 nan 0.000 0.415 347 F N 4.449 124.407 119.950 0.013 0.000 2.410 347 F HA 0.689 5.227 4.527 0.019 0.000 0.349 347 F C 0.049 175.855 175.800 0.010 0.000 1.117 347 F CA 0.216 58.194 58.000 -0.036 0.000 1.104 347 F CB 1.298 40.248 39.000 -0.084 0.000 1.122 347 F HN 0.642 nan 8.300 nan 0.000 0.483 348 T N 5.805 120.054 114.554 -0.510 0.000 2.894 348 T HA 0.404 4.764 4.350 0.017 0.000 0.309 348 T C -0.554 173.948 174.700 -0.330 0.000 1.208 348 T CA -0.556 61.408 62.100 -0.227 0.000 1.016 348 T CB 1.313 70.150 68.868 -0.052 0.000 1.192 348 T HN 0.511 nan 8.240 nan 0.000 0.491 349 L N 2.474 123.637 121.223 -0.101 0.000 2.769 349 L HA 0.431 4.781 4.340 0.017 0.000 0.240 349 L C 1.037 177.899 176.870 -0.014 0.000 1.163 349 L CA 0.384 55.190 54.840 -0.057 0.000 0.962 349 L CB -0.278 41.784 42.059 0.004 0.000 1.258 349 L HN 0.676 nan 8.230 nan 0.000 0.513 350 Q N 1.148 120.946 119.800 -0.003 0.000 2.337 350 Q HA -0.008 4.342 4.340 0.017 0.000 0.270 350 Q C -0.051 175.907 176.000 -0.071 0.000 1.002 350 Q CA 0.199 55.981 55.803 -0.035 0.000 0.888 350 Q CB 0.588 29.294 28.738 -0.054 0.000 1.222 350 Q HN 0.297 nan 8.270 nan 0.000 0.400 351 E N 3.203 123.336 120.200 -0.111 0.000 2.222 351 E HA 0.208 4.568 4.350 0.017 0.000 0.312 351 E C -0.176 176.228 176.600 -0.327 0.000 1.263 351 E CA 0.175 56.493 56.400 -0.137 0.000 1.356 351 E CB -0.394 29.260 29.700 -0.077 0.000 1.180 351 E HN 0.834 nan 8.360 nan 0.000 0.494 352 G N 0.223 108.558 108.800 -0.776 0.000 3.209 352 G HA2 -0.184 3.787 3.960 0.017 0.000 0.686 352 G HA3 -0.184 3.787 3.960 0.017 0.000 0.686 352 G C -0.577 173.786 174.900 -0.895 0.000 1.065 352 G CA -0.980 43.406 45.100 -1.191 0.000 0.812 352 G HN 0.211 nan 8.290 nan 0.000 0.573 353 V N 3.023 122.333 119.914 -1.007 0.000 2.398 353 V HA 0.698 4.828 4.120 0.017 0.000 0.286 353 V C 1.335 177.304 176.094 -0.208 0.000 1.026 353 V CA 0.173 62.261 62.300 -0.354 0.000 0.868 353 V CB 1.574 33.336 31.823 -0.102 0.000 0.982 353 V HN 1.782 nan 8.190 nan 0.000 0.443 354 S N 4.461 120.084 115.700 -0.128 0.000 2.554 354 S HA -0.009 4.471 4.470 0.017 0.000 0.290 354 S C 1.063 175.659 174.600 -0.007 0.000 1.309 354 S CA -0.012 58.149 58.200 -0.064 0.000 1.047 354 S CB 0.410 63.589 63.200 -0.037 0.000 0.828 354 S HN 0.681 nan 8.310 nan 0.000 0.509 355 L N 5.082 126.309 121.223 0.005 0.000 2.046 355 L HA 0.080 4.430 4.340 0.017 0.000 0.208 355 L C 2.595 179.508 176.870 0.072 0.000 1.077 355 L CA 2.582 57.454 54.840 0.053 0.000 0.747 355 L CB -1.599 40.477 42.059 0.027 0.000 0.896 355 L HN 0.941 nan 8.230 nan 0.000 0.432 356 A N -1.040 121.802 122.820 0.036 0.000 1.908 356 A HA -0.303 4.027 4.320 0.017 0.000 0.218 356 A C 2.304 179.904 177.584 0.027 0.000 1.181 356 A CA 1.941 53.997 52.037 0.032 0.000 0.627 356 A CB -0.707 18.309 19.000 0.027 0.000 0.818 356 A HN 0.602 nan 8.150 nan 0.000 0.445 357 Q N -2.175 117.637 119.800 0.019 0.000 2.172 357 Q HA -0.137 4.214 4.340 0.017 0.000 0.200 357 Q C 1.770 177.695 176.000 -0.125 0.000 0.964 357 Q CA 1.644 57.435 55.803 -0.020 0.000 0.855 357 Q CB -0.411 28.311 28.738 -0.027 0.000 0.918 357 Q HN 0.763 nan 8.270 nan 0.000 0.444 358 Y N 0.385 120.588 120.300 -0.162 0.000 2.263 358 Y HA -0.093 4.467 4.550 0.017 0.000 0.292 358 Y C 1.733 177.542 175.900 -0.152 0.000 1.130 358 Y CA 1.371 59.360 58.100 -0.184 0.000 1.179 358 Y CB 0.132 38.530 38.460 -0.105 0.000 0.998 358 Y HN 0.022 nan 8.280 nan 0.000 0.532 359 R N 0.576 120.987 120.500 -0.148 0.000 2.081 359 R HA -0.170 4.180 4.340 0.017 0.000 0.235 359 R C 1.990 178.179 176.300 -0.185 0.000 1.131 359 R CA 1.785 57.782 56.100 -0.171 0.000 0.960 359 R CB -0.642 29.637 30.300 -0.036 0.000 0.856 359 R HN 0.552 nan 8.270 nan 0.000 0.436 360 E N 0.609 120.744 120.200 -0.108 0.000 2.085 360 E HA -0.168 4.192 4.350 0.017 0.000 0.194 360 E C 2.144 178.712 176.600 -0.054 0.000 0.994 360 E CA 1.301 57.711 56.400 0.016 0.000 0.801 360 E CB -0.162 29.667 29.700 0.216 0.000 0.743 360 E HN 0.318 nan 8.360 nan 0.000 0.453 361 M N 0.223 119.551 119.600 -0.453 0.000 2.117 361 M HA -0.152 4.338 4.480 0.017 0.000 0.262 361 M C 2.313 178.392 176.300 -0.369 0.000 1.065 361 M CA 1.191 56.115 55.300 -0.626 0.000 1.114 361 M CB -0.127 31.957 32.600 -0.861 0.000 1.361 361 M HN -0.046 nan 8.290 nan 0.000 0.408 362 R N 0.740 120.939 120.500 -0.502 0.000 2.070 362 R HA -0.115 4.235 4.340 0.017 0.000 0.233 362 R C 1.881 178.083 176.300 -0.163 0.000 1.137 362 R CA 1.597 57.477 56.100 -0.366 0.000 0.945 362 R CB -0.976 29.071 30.300 -0.422 0.000 0.845 362 R HN 0.537 nan 8.270 nan 0.000 0.430 363 E N 0.179 120.310 120.200 -0.116 0.000 2.118 363 E HA -0.092 4.268 4.350 0.017 0.000 0.195 363 E C 1.536 178.138 176.600 0.003 0.000 0.992 363 E CA 1.266 57.641 56.400 -0.042 0.000 0.804 363 E CB -0.022 29.667 29.700 -0.019 0.000 0.741 363 E HN 0.165 nan 8.360 nan 0.000 0.458 364 S N -0.645 115.085 115.700 0.050 0.000 2.603 364 S HA 0.113 4.593 4.470 0.017 0.000 0.220 364 S C 1.104 175.759 174.600 0.092 0.000 0.967 364 S CA 0.519 58.786 58.200 0.111 0.000 0.920 364 S CB 0.544 63.900 63.200 0.260 0.000 0.773 364 S HN 0.512 nan 8.310 nan 0.000 0.529 365 G N 1.089 109.906 108.800 0.029 0.000 2.160 365 G HA2 -0.230 3.741 3.960 0.017 0.000 0.244 365 G HA3 -0.230 3.741 3.960 0.017 0.000 0.244 365 G C -0.023 174.883 174.900 0.010 0.000 1.022 365 G CA 0.041 45.154 45.100 0.023 0.000 0.741 365 G HN 0.411 nan 8.290 nan 0.000 0.508 366 V N -0.089 119.812 119.914 -0.021 0.000 2.481 366 V HA 0.799 4.929 4.120 0.017 0.000 0.286 366 V C 0.501 176.525 176.094 -0.118 0.000 1.042 366 V CA -0.754 61.525 62.300 -0.035 0.000 0.928 366 V CB 1.759 33.587 31.823 0.009 0.000 0.986 366 V HN 0.472 nan 8.190 nan 0.000 0.462 367 R N 3.896 124.324 120.500 -0.120 0.000 2.476 367 R HA 0.563 4.913 4.340 0.017 0.000 0.305 367 R C -1.333 174.960 176.300 -0.011 0.000 0.965 367 R CA -0.461 55.574 56.100 -0.108 0.000 0.867 367 R CB 1.011 31.139 30.300 -0.287 0.000 1.176 367 R HN 0.713 nan 8.270 nan 0.000 0.447 368 L N 4.386 125.627 121.223 0.029 0.000 2.367 368 L HA 0.414 4.764 4.340 0.017 0.000 0.275 368 L C -0.374 176.464 176.870 -0.053 0.000 1.129 368 L CA -0.822 54.000 54.840 -0.031 0.000 0.839 368 L CB 1.352 43.356 42.059 -0.093 0.000 1.133 368 L HN 0.321 nan 8.230 nan 0.000 0.453 369 V N 4.722 124.585 119.914 -0.086 0.000 2.357 369 V HA 0.458 4.589 4.120 0.017 0.000 0.284 369 V C -0.089 175.752 176.094 -0.421 0.000 1.018 369 V CA -0.537 61.689 62.300 -0.123 0.000 0.841 369 V CB 1.833 33.630 31.823 -0.042 0.000 0.991 369 V HN 0.450 nan 8.190 nan 0.000 0.437 370 V N 6.495 126.195 119.914 -0.356 0.000 2.623 370 V HA 0.405 4.536 4.120 0.017 0.000 0.304 370 V C -2.615 173.416 176.094 -0.104 0.000 1.054 370 V CA -2.239 59.795 62.300 -0.444 0.000 0.882 370 V CB 2.445 33.906 31.823 -0.603 0.000 1.002 370 V HN 0.640 nan 8.190 nan 0.000 0.424 371 P HA -0.009 nan 4.420 nan 0.000 0.260 371 P C 1.134 178.443 177.300 0.016 0.000 1.172 371 P CA 0.691 63.795 63.100 0.006 0.000 0.760 371 P CB 0.669 32.377 31.700 0.013 0.000 0.773 372 S N 3.550 119.174 115.700 -0.126 0.000 2.406 372 S HA -0.292 4.188 4.470 0.017 0.000 0.242 372 S C 2.133 176.578 174.600 -0.257 0.000 1.079 372 S CA 2.422 60.374 58.200 -0.414 0.000 1.133 372 S CB -0.822 62.208 63.200 -0.284 0.000 1.005 372 S HN 0.567 nan 8.310 nan 0.000 0.443 373 S N -0.046 115.600 115.700 -0.090 0.000 2.400 373 S HA -0.043 4.437 4.470 0.017 0.000 0.232 373 S C 1.631 176.252 174.600 0.036 0.000 1.025 373 S CA 1.177 59.359 58.200 -0.029 0.000 0.993 373 S CB -0.356 62.835 63.200 -0.015 0.000 0.808 373 S HN 0.456 nan 8.310 nan 0.000 0.478 374 L N 1.350 122.627 121.223 0.091 0.000 2.558 374 L HA 0.205 4.555 4.340 0.017 0.000 0.225 374 L C 1.987 178.994 176.870 0.230 0.000 1.128 374 L CA 1.017 55.942 54.840 0.141 0.000 0.868 374 L CB -1.736 40.400 42.059 0.127 0.000 1.006 374 L HN 0.539 nan 8.230 nan 0.000 0.454 375 H N 1.016 120.068 119.070 -0.029 0.000 2.390 375 H HA -0.199 4.367 4.556 0.017 0.000 0.298 375 H C 1.849 177.207 175.328 0.050 0.000 1.106 375 H CA 1.532 57.540 56.048 -0.066 0.000 1.297 375 H CB 0.314 30.002 29.762 -0.124 0.000 1.375 375 H HN 0.432 nan 8.280 nan 0.000 0.509 376 K N 1.149 121.645 120.400 0.160 0.000 2.360 376 K HA -0.086 4.245 4.320 0.017 0.000 0.201 376 K C 1.357 178.005 176.600 0.081 0.000 1.046 376 K CA 0.996 57.338 56.287 0.092 0.000 0.945 376 K CB 0.107 32.638 32.500 0.052 0.000 0.750 376 K HN 0.127 nan 8.250 nan 0.000 0.464 377 K N 0.504 120.974 120.400 0.116 0.000 2.361 377 K HA 0.042 4.372 4.320 0.017 0.000 0.196 377 K C 0.112 176.678 176.600 -0.057 0.000 1.039 377 K CA 0.426 56.726 56.287 0.021 0.000 1.001 377 K CB -0.085 32.405 32.500 -0.017 0.000 0.795 377 K HN 0.229 nan 8.250 nan 0.000 0.495 378 Y N 1.899 122.139 120.300 -0.100 0.000 2.299 378 Y HA 0.151 4.711 4.550 0.018 0.000 0.326 378 Y C -1.895 173.930 175.900 -0.125 0.000 1.164 378 Y CA -2.544 55.470 58.100 -0.145 0.000 1.234 378 Y CB 0.253 38.574 38.460 -0.232 0.000 1.219 378 Y HN -0.091 nan 8.280 nan 0.000 0.497 379 P HA -0.112 nan 4.420 nan 0.000 0.264 379 P C 0.552 177.832 177.300 -0.032 0.000 1.179 379 P CA 0.414 63.495 63.100 -0.031 0.000 0.763 379 P CB 0.662 32.335 31.700 -0.045 0.000 0.806 380 E N 2.826 123.011 120.200 -0.025 0.000 2.097 380 E HA -0.286 4.075 4.350 0.017 0.000 0.196 380 E C 1.814 178.388 176.600 -0.044 0.000 1.000 380 E CA 1.648 58.032 56.400 -0.026 0.000 0.804 380 E CB -0.345 29.345 29.700 -0.016 0.000 0.740 380 E HN 0.515 nan 8.360 nan 0.000 0.454 381 A N 0.081 122.875 122.820 -0.043 0.000 1.978 381 A HA -0.148 4.183 4.320 0.017 0.000 0.220 381 A C 2.298 179.823 177.584 -0.099 0.000 1.170 381 A CA 1.490 53.500 52.037 -0.044 0.000 0.636 381 A CB -0.320 18.669 19.000 -0.017 0.000 0.810 381 A HN 0.226 nan 8.150 nan 0.000 0.448 382 V N -0.865 118.942 119.914 -0.178 0.000 2.446 382 V HA -0.141 3.990 4.120 0.017 0.000 0.244 382 V C 2.396 178.264 176.094 -0.377 0.000 1.039 382 V CA 1.679 63.725 62.300 -0.425 0.000 1.045 382 V CB -0.782 30.725 31.823 -0.526 0.000 0.681 382 V HN 0.485 nan 8.190 nan 0.000 0.459 383 R N 0.685 121.048 120.500 -0.229 0.000 2.198 383 R HA -0.270 4.080 4.340 0.017 0.000 0.258 383 R C 2.306 178.519 176.300 -0.145 0.000 1.173 383 R CA 1.835 57.821 56.100 -0.190 0.000 0.991 383 R CB -0.679 29.582 30.300 -0.065 0.000 0.879 383 R HN 0.575 nan 8.270 nan 0.000 0.460 384 A N 0.467 123.220 122.820 -0.112 0.000 1.930 384 A HA -0.161 4.170 4.320 0.017 0.000 0.217 384 A C 1.550 179.098 177.584 -0.059 0.000 1.175 384 A CA 1.439 53.440 52.037 -0.060 0.000 0.627 384 A CB -0.165 18.812 19.000 -0.038 0.000 0.815 384 A HN 0.369 nan 8.150 nan 0.000 0.443 385 E N -1.073 119.067 120.200 -0.100 0.000 2.465 385 E HA 0.173 4.533 4.350 0.017 0.000 0.191 385 E C -0.854 175.697 176.600 -0.082 0.000 1.053 385 E CA -0.506 55.869 56.400 -0.041 0.000 0.869 385 E CB 0.157 29.895 29.700 0.064 0.000 0.977 385 E HN 0.303 nan 8.360 nan 0.000 0.483 386 L N 1.389 122.492 121.223 -0.200 0.000 2.331 386 L HA 0.238 4.588 4.340 0.017 0.000 0.278 386 L C -0.103 176.717 176.870 -0.082 0.000 1.106 386 L CA 0.490 55.143 54.840 -0.311 0.000 0.824 386 L CB 0.731 42.337 42.059 -0.755 0.000 1.142 386 L HN 0.006 nan 8.230 nan 0.000 0.443 387 M N 2.625 122.207 119.600 -0.030 0.000 2.367 387 M HA 0.344 4.834 4.480 0.017 0.000 0.339 387 M C 0.423 176.796 176.300 0.122 0.000 1.177 387 M CA -0.577 54.776 55.300 0.087 0.000 1.068 387 M CB 1.614 34.303 32.600 0.148 0.000 1.602 387 M HN 0.726 nan 8.290 nan 0.000 0.457 388 T N -0.676 113.958 114.554 0.133 0.000 2.902 388 T HA 0.267 4.628 4.350 0.017 0.000 0.280 388 T C 0.768 175.544 174.700 0.127 0.000 0.992 388 T CA -0.944 61.217 62.100 0.102 0.000 1.015 388 T CB 1.088 69.951 68.868 -0.008 0.000 1.044 388 T HN 0.592 nan 8.240 nan 0.000 0.520 389 L N 2.037 123.345 121.223 0.142 0.000 2.042 389 L HA 0.147 4.497 4.340 0.017 0.000 0.210 389 L C 2.570 179.513 176.870 0.123 0.000 1.076 389 L CA 2.519 57.467 54.840 0.179 0.000 0.749 389 L CB -1.421 40.727 42.059 0.147 0.000 0.893 389 L HN 1.002 nan 8.230 nan 0.000 0.432 390 G N -1.239 107.583 108.800 0.037 0.000 2.446 390 G HA2 -0.284 3.686 3.960 0.017 0.000 0.217 390 G HA3 -0.284 3.686 3.960 0.017 0.000 0.217 390 G C 1.609 176.522 174.900 0.020 0.000 1.168 390 G CA 0.890 45.987 45.100 -0.004 0.000 0.771 390 G HN 0.626 nan 8.290 nan 0.000 0.551 391 A N 0.206 123.050 122.820 0.040 0.000 1.933 391 A HA 0.073 4.404 4.320 0.017 0.000 0.218 391 A C 2.173 179.773 177.584 0.027 0.000 1.175 391 A CA 1.573 53.627 52.037 0.029 0.000 0.628 391 A CB -0.544 18.482 19.000 0.043 0.000 0.814 391 A HN 0.384 nan 8.150 nan 0.000 0.444 392 F N 0.612 120.514 119.950 -0.079 0.000 2.069 392 F HA -0.174 4.364 4.527 0.018 0.000 0.298 392 F C 1.984 177.656 175.800 -0.212 0.000 1.113 392 F CA 1.875 59.777 58.000 -0.165 0.000 1.214 392 F CB -0.263 38.660 39.000 -0.129 0.000 0.978 392 F HN 0.180 nan 8.300 nan 0.000 0.474 393 I N 0.013 120.561 120.570 -0.038 0.000 2.226 393 I HA -0.303 3.877 4.170 0.017 0.000 0.245 393 I C 2.653 178.672 176.117 -0.164 0.000 1.100 393 I CA 1.208 62.436 61.300 -0.121 0.000 1.374 393 I CB -0.879 37.150 38.000 0.048 0.000 1.057 393 I HN 0.239 nan 8.210 nan 0.000 0.413 394 A N 0.188 122.943 122.820 -0.107 0.000 1.902 394 A HA -0.270 4.060 4.320 0.017 0.000 0.217 394 A C 2.313 179.798 177.584 -0.164 0.000 1.181 394 A CA 1.940 53.920 52.037 -0.096 0.000 0.623 394 A CB -0.659 18.308 19.000 -0.054 0.000 0.818 394 A HN 0.499 nan 8.150 nan 0.000 0.443 395 E N -0.579 119.484 120.200 -0.228 0.000 2.038 395 E HA -0.211 4.149 4.350 0.017 0.000 0.195 395 E C 1.786 178.143 176.600 -0.405 0.000 1.000 395 E CA 1.457 57.685 56.400 -0.286 0.000 0.803 395 E CB -0.179 29.338 29.700 -0.305 0.000 0.750 395 E HN 0.417 nan 8.360 nan 0.000 0.448 396 L N 0.595 121.483 121.223 -0.559 0.000 2.109 396 L HA -0.111 4.239 4.340 0.017 0.000 0.207 396 L C 2.520 179.157 176.870 -0.389 0.000 1.086 396 L CA 1.613 56.063 54.840 -0.650 0.000 0.760 396 L CB -0.724 40.860 42.059 -0.792 0.000 0.910 396 L HN 0.157 nan 8.230 nan 0.000 0.437 397 T N -0.795 113.634 114.554 -0.210 0.000 2.684 397 T HA -0.163 4.198 4.350 0.017 0.000 0.267 397 T C 1.853 176.517 174.700 -0.060 0.000 1.036 397 T CA 1.477 63.551 62.100 -0.044 0.000 1.148 397 T CB -0.745 68.119 68.868 -0.007 0.000 0.863 397 T HN 0.522 nan 8.240 nan 0.000 0.436 398 G N 1.003 109.727 108.800 -0.126 0.000 2.408 398 G HA2 -0.104 3.867 3.960 0.017 0.000 0.217 398 G HA3 -0.104 3.867 3.960 0.017 0.000 0.217 398 G C 1.507 176.308 174.900 -0.166 0.000 1.150 398 G CA 0.452 45.484 45.100 -0.113 0.000 0.776 398 G HN 0.399 nan 8.290 nan 0.000 0.542 399 L N -0.510 120.517 121.223 -0.327 0.000 2.131 399 L HA 0.055 4.405 4.340 0.017 0.000 0.210 399 L C 1.461 178.107 176.870 -0.373 0.000 1.092 399 L CA 1.292 55.856 54.840 -0.461 0.000 0.759 399 L CB -0.183 41.401 42.059 -0.792 0.000 0.903 399 L HN 0.333 nan 8.230 nan 0.000 0.435 400 Y N -1.820 118.461 120.300 -0.032 0.000 2.660 400 Y HA 0.482 5.043 4.550 0.018 0.000 0.254 400 Y C 1.825 177.689 175.900 -0.061 0.000 1.176 400 Y CA -0.317 57.744 58.100 -0.066 0.000 1.195 400 Y CB -1.107 37.289 38.460 -0.107 0.000 1.190 400 Y HN 0.099 nan 8.280 nan 0.000 0.535 401 A N -0.280 122.594 122.820 0.090 0.000 2.015 401 A HA -0.188 4.142 4.320 0.017 0.000 0.219 401 A C 1.576 179.207 177.584 0.078 0.000 1.163 401 A CA 1.924 54.018 52.037 0.095 0.000 0.646 401 A CB -0.318 18.711 19.000 0.049 0.000 0.806 401 A HN 0.320 nan 8.150 nan 0.000 0.448 402 D N -0.895 119.536 120.400 0.052 0.000 2.328 402 D HA 0.183 4.833 4.640 0.017 0.000 0.226 402 D C -0.059 176.266 176.300 0.041 0.000 1.066 402 D CA 0.100 54.124 54.000 0.041 0.000 0.861 402 D CB -0.144 40.669 40.800 0.021 0.000 0.912 402 D HN 0.422 nan 8.370 nan 0.000 0.521 403 I N 1.187 121.765 120.570 0.014 0.000 2.377 403 I HA 0.309 4.490 4.170 0.017 0.000 0.293 403 I C -1.696 174.461 176.117 0.067 0.000 0.987 403 I CA -2.246 59.031 61.300 -0.039 0.000 1.185 403 I CB 1.611 39.463 38.000 -0.248 0.000 1.341 403 I HN -0.157 nan 8.210 nan 0.000 0.455 404 P HA 0.000 nan 4.420 nan 0.000 0.216 404 P CA 0.000 63.191 63.100 0.152 0.000 0.800 404 P CB 0.000 31.758 31.700 0.097 0.000 0.726