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 1u3s_1_B DATA FIRST_RESID 263 DATA SEQUENCE LSPEQLVLTL LEAEPPHVLI SRPSAPFTEA SMMMSLTKLA DKELVHMISW DATA SEQUENCE AKKIPGFVEL SLFDQVRLLE SCWMEVLMMG LMWRSIDHPG KLIFAPDLVL DATA SEQUENCE DRDEGKCVEG ILEIFDMLLA TTSRFRELKL QHKEYLCVKA MILLNSSXXX DATA SEQUENCE XXXXXXXXXS SRKLAHLLNA VTDALVWVIA KSGISSQQQS MRLANLLMLL DATA SEQUENCE SHVRHASNKG MEHLLNMKCK NVVPVYDLLL EMLNA 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 263 L HA 0.000 nan 4.340 nan 0.000 0.249 263 L C 0.000 176.804 176.870 -0.111 0.000 1.165 263 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 263 L CB 0.000 42.014 42.059 -0.076 0.000 0.961 264 S N 3.208 118.826 115.700 -0.137 0.000 2.572 264 S HA 0.350 4.816 4.470 -0.007 0.000 0.267 264 S C -1.770 172.652 174.600 -0.296 0.000 1.361 264 S CA -0.252 57.828 58.200 -0.201 0.000 1.009 264 S CB 0.467 63.534 63.200 -0.222 0.000 0.888 264 S HN 0.556 nan 8.310 nan 0.000 0.553 265 P HA -0.136 nan 4.420 nan 0.000 0.216 265 P C 1.490 178.393 177.300 -0.661 0.000 1.153 265 P CA 1.515 64.334 63.100 -0.469 0.000 0.858 265 P CB 0.003 31.394 31.700 -0.514 0.000 0.789 266 E N -0.257 119.309 120.200 -1.057 0.000 2.110 266 E HA -0.243 4.103 4.350 -0.007 0.000 0.193 266 E C 1.961 178.322 176.600 -0.398 0.000 0.988 266 E CA 1.058 56.884 56.400 -0.956 0.000 0.804 266 E CB -0.221 28.960 29.700 -0.865 0.000 0.745 266 E HN 0.313 nan 8.360 nan 0.000 0.458 267 Q N -0.105 119.510 119.800 -0.308 0.000 2.172 267 Q HA -0.134 4.202 4.340 -0.007 0.000 0.200 267 Q C 2.240 178.149 176.000 -0.152 0.000 0.964 267 Q CA 0.732 56.428 55.803 -0.178 0.000 0.855 267 Q CB -0.020 28.632 28.738 -0.144 0.000 0.918 267 Q HN 0.270 nan 8.270 nan 0.000 0.444 268 L N 0.135 121.249 121.223 -0.183 0.000 2.056 268 L HA -0.106 4.230 4.340 -0.007 0.000 0.207 268 L C 2.022 178.820 176.870 -0.119 0.000 1.078 268 L CA 1.414 56.168 54.840 -0.144 0.000 0.749 268 L CB -0.559 41.408 42.059 -0.153 0.000 0.901 268 L HN -0.050 nan 8.230 nan 0.000 0.433 269 V N -0.611 119.226 119.914 -0.128 0.000 2.261 269 V HA -0.263 3.853 4.120 -0.007 0.000 0.246 269 V C 2.592 178.661 176.094 -0.042 0.000 1.047 269 V CA 1.465 63.726 62.300 -0.065 0.000 1.015 269 V CB -0.651 31.172 31.823 -0.000 0.000 0.642 269 V HN 0.347 nan 8.190 nan 0.000 0.446 270 L N 0.116 121.311 121.223 -0.047 0.000 2.081 270 L HA -0.186 4.151 4.340 -0.007 0.000 0.212 270 L C 2.571 179.431 176.870 -0.017 0.000 1.080 270 L CA 2.348 57.179 54.840 -0.016 0.000 0.754 270 L CB -1.521 40.521 42.059 -0.029 0.000 0.893 270 L HN 0.379 nan 8.230 nan 0.000 0.433 271 T N -0.816 113.712 114.554 -0.043 0.000 2.777 271 T HA -0.109 4.237 4.350 -0.007 0.000 0.266 271 T C 2.022 176.704 174.700 -0.030 0.000 1.040 271 T CA 0.916 62.992 62.100 -0.040 0.000 1.141 271 T CB -0.165 68.664 68.868 -0.065 0.000 0.868 271 T HN 0.203 nan 8.240 nan 0.000 0.444 272 L N 0.562 121.760 121.223 -0.041 0.000 2.141 272 L HA 0.047 4.383 4.340 -0.007 0.000 0.209 272 L C 2.410 179.300 176.870 0.033 0.000 1.094 272 L CA 0.816 55.646 54.840 -0.016 0.000 0.763 272 L CB -0.461 41.570 42.059 -0.048 0.000 0.908 272 L HN 0.257 nan 8.230 nan 0.000 0.437 273 L N -0.052 121.182 121.223 0.018 0.000 2.093 273 L HA -0.216 4.120 4.340 -0.007 0.000 0.208 273 L C 2.571 179.498 176.870 0.094 0.000 1.085 273 L CA 1.432 56.309 54.840 0.062 0.000 0.755 273 L CB -0.123 41.983 42.059 0.077 0.000 0.904 273 L HN 0.316 nan 8.230 nan 0.000 0.435 274 E N 0.041 120.280 120.200 0.065 0.000 2.107 274 E HA -0.203 4.143 4.350 -0.007 0.000 0.191 274 E C 1.957 178.606 176.600 0.082 0.000 0.982 274 E CA 0.924 57.362 56.400 0.063 0.000 0.809 274 E CB -0.125 29.597 29.700 0.036 0.000 0.756 274 E HN 0.565 nan 8.360 nan 0.000 0.459 275 A N 1.223 124.098 122.820 0.092 0.000 2.216 275 A HA -0.070 4.246 4.320 -0.007 0.000 0.214 275 A C 0.812 178.566 177.584 0.284 0.000 1.160 275 A CA 0.281 52.408 52.037 0.150 0.000 0.725 275 A CB -0.239 18.810 19.000 0.081 0.000 0.784 275 A HN 0.176 nan 8.150 nan 0.000 0.472 276 E N 1.508 121.837 120.200 0.216 0.000 2.558 276 E HA 0.067 4.413 4.350 -0.007 0.000 0.255 276 E C -2.113 174.560 176.600 0.122 0.000 0.968 276 E CA -1.278 55.227 56.400 0.176 0.000 0.939 276 E CB 0.416 30.218 29.700 0.172 0.000 0.921 276 E HN 0.387 nan 8.360 nan 0.000 0.477 277 P HA 0.220 nan 4.420 nan 0.000 0.274 277 P C -2.432 174.844 177.300 -0.040 0.000 1.237 277 P CA -1.243 61.854 63.100 -0.004 0.000 0.793 277 P CB 0.010 31.698 31.700 -0.020 0.000 0.977 278 P HA 0.155 nan 4.420 nan 0.000 0.275 278 P C -0.235 177.052 177.300 -0.022 0.000 1.228 278 P CA -0.078 62.959 63.100 -0.105 0.000 0.786 278 P CB 0.456 32.068 31.700 -0.148 0.000 0.927 279 H N 0.058 119.081 119.070 -0.078 0.000 2.964 279 H HA 0.117 4.669 4.556 -0.007 0.000 0.328 279 H C 0.101 175.415 175.328 -0.023 0.000 1.030 279 H CA -0.791 55.232 56.048 -0.041 0.000 1.445 279 H CB 0.657 30.406 29.762 -0.021 0.000 1.449 279 H HN 0.141 nan 8.280 nan 0.000 0.581 280 V N 6.496 126.474 119.914 0.106 0.000 2.455 280 V HA 0.004 4.120 4.120 -0.007 0.000 0.273 280 V C 0.461 176.613 176.094 0.097 0.000 1.045 280 V CA -0.171 62.201 62.300 0.120 0.000 0.976 280 V CB 0.516 32.431 31.823 0.153 0.000 0.993 280 V HN 0.496 nan 8.190 nan 0.000 0.475 281 L N 6.908 128.186 121.223 0.091 0.000 2.260 281 L HA 0.590 4.926 4.340 -0.007 0.000 0.289 281 L C -0.262 176.649 176.870 0.068 0.000 1.057 281 L CA 0.100 54.984 54.840 0.074 0.000 0.811 281 L CB 0.916 43.012 42.059 0.062 0.000 1.184 281 L HN 0.563 nan 8.230 nan 0.000 0.429 282 I N 1.892 122.503 120.570 0.068 0.000 2.582 282 I HA 0.355 4.521 4.170 -0.007 0.000 0.292 282 I C -0.311 175.844 176.117 0.063 0.000 1.066 282 I CA -0.090 61.249 61.300 0.067 0.000 1.053 282 I CB 2.120 40.168 38.000 0.080 0.000 1.241 282 I HN 0.498 nan 8.210 nan 0.000 0.421 283 S N 6.401 122.131 115.700 0.049 0.000 2.562 283 S HA 0.395 4.861 4.470 -0.007 0.000 0.275 283 S C -0.144 174.478 174.600 0.036 0.000 1.281 283 S CA -0.618 57.603 58.200 0.036 0.000 1.045 283 S CB 1.064 64.274 63.200 0.016 0.000 0.962 283 S HN 0.581 nan 8.310 nan 0.000 0.503 284 R N 3.218 123.734 120.500 0.026 0.000 2.543 284 R HA 0.169 4.505 4.340 -0.007 0.000 0.277 284 R C -2.364 173.855 176.300 -0.136 0.000 1.074 284 R CA -1.340 54.753 56.100 -0.011 0.000 1.076 284 R CB 0.057 30.358 30.300 0.002 0.000 0.993 284 R HN 0.362 nan 8.270 nan 0.000 0.459 285 P HA -0.023 nan 4.420 nan 0.000 0.267 285 P C 0.112 177.261 177.300 -0.252 0.000 1.200 285 P CA 0.002 62.948 63.100 -0.256 0.000 0.772 285 P CB 0.806 32.306 31.700 -0.333 0.000 0.855 286 S N 1.573 117.183 115.700 -0.149 0.000 2.359 286 S HA -0.119 4.347 4.470 -0.007 0.000 0.222 286 S C 1.293 175.815 174.600 -0.131 0.000 1.038 286 S CA 1.452 59.585 58.200 -0.112 0.000 1.051 286 S CB -0.736 62.421 63.200 -0.071 0.000 0.944 286 S HN 0.835 nan 8.310 nan 0.000 0.433 287 A N 2.302 125.041 122.820 -0.134 0.000 2.280 287 A HA 0.521 4.837 4.320 -0.007 0.000 0.268 287 A C -2.521 174.958 177.584 -0.175 0.000 1.111 287 A CA -1.355 50.612 52.037 -0.116 0.000 0.814 287 A CB -0.620 18.335 19.000 -0.076 0.000 1.093 287 A HN 0.164 nan 8.150 nan 0.000 0.498 288 P HA 0.237 nan 4.420 nan 0.000 0.271 288 P C -0.655 176.622 177.300 -0.039 0.000 1.216 288 P CA 0.090 63.152 63.100 -0.063 0.000 0.771 288 P CB 0.078 31.783 31.700 0.009 0.000 0.864 289 F N 1.495 121.450 119.950 0.009 0.000 2.642 289 F HA 0.018 4.541 4.527 -0.008 0.000 0.371 289 F C 1.710 177.509 175.800 -0.001 0.000 1.120 289 F CA 1.003 59.005 58.000 0.004 0.000 1.331 289 F CB -0.260 38.745 39.000 0.007 0.000 1.044 289 F HN 0.265 nan 8.300 nan 0.000 0.594 290 T N -1.028 113.659 114.554 0.221 0.000 2.927 290 T HA 0.292 4.638 4.350 -0.007 0.000 0.286 290 T C 0.901 175.663 174.700 0.105 0.000 1.040 290 T CA -0.687 61.482 62.100 0.116 0.000 1.010 290 T CB 1.585 70.493 68.868 0.067 0.000 1.177 290 T HN 0.691 nan 8.240 nan 0.000 0.546 291 E N 0.328 120.558 120.200 0.050 0.000 2.038 291 E HA -0.197 4.149 4.350 -0.007 0.000 0.195 291 E C 2.228 178.845 176.600 0.028 0.000 1.000 291 E CA 1.534 57.947 56.400 0.021 0.000 0.803 291 E CB -0.555 29.148 29.700 0.006 0.000 0.750 291 E HN 0.739 nan 8.360 nan 0.000 0.448 292 A N 0.974 123.814 122.820 0.034 0.000 1.855 292 A HA -0.204 4.112 4.320 -0.007 0.000 0.215 292 A C 2.389 180.010 177.584 0.063 0.000 1.191 292 A CA 2.351 54.407 52.037 0.032 0.000 0.613 292 A CB -1.043 17.970 19.000 0.023 0.000 0.829 292 A HN 0.483 nan 8.150 nan 0.000 0.442 293 S N -0.622 115.136 115.700 0.098 0.000 2.420 293 S HA -0.249 4.217 4.470 -0.007 0.000 0.237 293 S C 1.966 176.723 174.600 0.262 0.000 1.023 293 S CA 1.884 60.172 58.200 0.147 0.000 0.991 293 S CB -0.567 62.706 63.200 0.121 0.000 0.792 293 S HN 0.595 nan 8.310 nan 0.000 0.488 294 M N -0.051 119.686 119.600 0.229 0.000 2.248 294 M HA 0.135 4.611 4.480 -0.007 0.000 0.265 294 M C 1.862 178.146 176.300 -0.027 0.000 1.079 294 M CA 1.164 56.503 55.300 0.065 0.000 1.150 294 M CB -0.100 32.399 32.600 -0.169 0.000 1.366 294 M HN 0.218 nan 8.290 nan 0.000 0.433 295 M N -0.317 119.276 119.600 -0.013 0.000 2.296 295 M HA -0.121 4.355 4.480 -0.007 0.000 0.265 295 M C 2.057 178.348 176.300 -0.015 0.000 1.064 295 M CA 1.550 56.834 55.300 -0.026 0.000 1.109 295 M CB -1.017 31.573 32.600 -0.016 0.000 1.396 295 M HN 0.441 nan 8.290 nan 0.000 0.430 296 M N -0.892 118.719 119.600 0.019 0.000 2.388 296 M HA -0.088 4.388 4.480 -0.007 0.000 0.265 296 M C 2.036 178.382 176.300 0.077 0.000 1.088 296 M CA 0.865 56.185 55.300 0.033 0.000 1.134 296 M CB 0.129 32.761 32.600 0.053 0.000 1.384 296 M HN 0.147 nan 8.290 nan 0.000 0.447 297 S N 0.713 116.464 115.700 0.084 0.000 2.345 297 S HA -0.041 4.425 4.470 -0.007 0.000 0.219 297 S C 1.725 176.342 174.600 0.029 0.000 1.031 297 S CA 1.001 59.256 58.200 0.093 0.000 0.984 297 S CB -0.353 62.948 63.200 0.168 0.000 0.874 297 S HN 0.412 nan 8.310 nan 0.000 0.451 298 L N 1.482 122.670 121.223 -0.059 0.000 2.042 298 L HA -0.153 4.183 4.340 -0.007 0.000 0.210 298 L C 2.965 179.850 176.870 0.025 0.000 1.076 298 L CA 1.728 56.505 54.840 -0.107 0.000 0.749 298 L CB -1.486 40.464 42.059 -0.181 0.000 0.893 298 L HN 0.513 nan 8.230 nan 0.000 0.432 299 T N -3.108 111.469 114.554 0.038 0.000 2.857 299 T HA -0.177 4.169 4.350 -0.007 0.000 0.266 299 T C 1.898 176.728 174.700 0.216 0.000 1.048 299 T CA 0.804 62.945 62.100 0.068 0.000 1.139 299 T CB -0.148 68.669 68.868 -0.085 0.000 0.874 299 T HN 0.184 nan 8.240 nan 0.000 0.455 300 K N 0.314 120.880 120.400 0.275 0.000 2.057 300 K HA 0.018 4.334 4.320 -0.007 0.000 0.207 300 K C 2.213 178.925 176.600 0.186 0.000 1.049 300 K CA 1.334 57.833 56.287 0.354 0.000 0.931 300 K CB -0.394 32.250 32.500 0.240 0.000 0.714 300 K HN 0.259 nan 8.250 nan 0.000 0.440 301 L N 0.706 122.014 121.223 0.142 0.000 2.056 301 L HA -0.097 4.239 4.340 -0.007 0.000 0.207 301 L C 2.086 179.040 176.870 0.141 0.000 1.078 301 L CA 1.909 56.824 54.840 0.125 0.000 0.749 301 L CB -0.626 41.503 42.059 0.117 0.000 0.901 301 L HN 0.102 nan 8.230 nan 0.000 0.433 302 A N -0.738 122.179 122.820 0.162 0.000 1.902 302 A HA -0.273 4.043 4.320 -0.007 0.000 0.217 302 A C 2.079 179.744 177.584 0.135 0.000 1.181 302 A CA 1.853 54.001 52.037 0.185 0.000 0.623 302 A CB -1.088 18.053 19.000 0.235 0.000 0.818 302 A HN 0.595 nan 8.150 nan 0.000 0.443 303 D N -0.620 119.867 120.400 0.144 0.000 2.104 303 D HA -0.156 4.480 4.640 -0.007 0.000 0.194 303 D C 1.989 178.299 176.300 0.017 0.000 0.994 303 D CA 1.688 55.745 54.000 0.095 0.000 0.830 303 D CB -0.048 40.875 40.800 0.205 0.000 0.959 303 D HN 0.439 nan 8.370 nan 0.000 0.452 304 K N 0.006 120.420 120.400 0.023 0.000 2.097 304 K HA -0.121 4.195 4.320 -0.007 0.000 0.206 304 K C 2.154 178.761 176.600 0.010 0.000 1.049 304 K CA 1.056 57.333 56.287 -0.017 0.000 0.933 304 K CB -0.056 32.459 32.500 0.025 0.000 0.717 304 K HN 0.330 nan 8.250 nan 0.000 0.442 305 E N 0.832 121.091 120.200 0.098 0.000 2.152 305 E HA -0.112 4.234 4.350 -0.007 0.000 0.192 305 E C 2.021 178.688 176.600 0.112 0.000 0.983 305 E CA 0.550 57.041 56.400 0.152 0.000 0.818 305 E CB -0.009 29.776 29.700 0.142 0.000 0.758 305 E HN 0.237 nan 8.360 nan 0.000 0.467 306 L N 0.499 121.760 121.223 0.063 0.000 2.083 306 L HA -0.192 4.144 4.340 -0.007 0.000 0.209 306 L C 2.434 179.314 176.870 0.017 0.000 1.083 306 L CA 0.738 55.601 54.840 0.037 0.000 0.752 306 L CB -0.374 41.653 42.059 -0.053 0.000 0.899 306 L HN 0.055 nan 8.230 nan 0.000 0.433 307 V N -0.827 119.055 119.914 -0.054 0.000 2.332 307 V HA -0.320 3.796 4.120 -0.007 0.000 0.248 307 V C 2.493 178.551 176.094 -0.061 0.000 1.055 307 V CA 1.727 63.963 62.300 -0.107 0.000 1.038 307 V CB -0.794 30.888 31.823 -0.234 0.000 0.651 307 V HN 0.471 nan 8.190 nan 0.000 0.450 308 H N -1.187 117.920 119.070 0.062 0.000 2.428 308 H HA -0.037 4.515 4.556 -0.006 0.000 0.296 308 H C 2.182 177.590 175.328 0.133 0.000 1.062 308 H CA 1.779 57.878 56.048 0.085 0.000 1.350 308 H CB -0.237 29.567 29.762 0.069 0.000 1.403 308 H HN 0.390 nan 8.280 nan 0.000 0.533 309 M N 0.494 120.235 119.600 0.234 0.000 2.108 309 M HA -0.142 4.334 4.480 -0.007 0.000 0.261 309 M C 1.929 178.428 176.300 0.331 0.000 1.066 309 M CA 1.494 56.954 55.300 0.267 0.000 1.107 309 M CB -0.106 32.606 32.600 0.188 0.000 1.356 309 M HN 0.097 nan 8.290 nan 0.000 0.406 310 I N -0.441 120.243 120.570 0.189 0.000 2.361 310 I HA -0.259 3.907 4.170 -0.007 0.000 0.251 310 I C 2.174 178.349 176.117 0.096 0.000 1.133 310 I CA 1.110 62.483 61.300 0.122 0.000 1.413 310 I CB -0.357 37.696 38.000 0.087 0.000 1.073 310 I HN 0.298 nan 8.210 nan 0.000 0.424 311 S N -0.066 115.717 115.700 0.139 0.000 2.371 311 S HA -0.196 4.270 4.470 -0.007 0.000 0.224 311 S C 1.534 176.201 174.600 0.111 0.000 1.029 311 S CA 0.962 59.232 58.200 0.117 0.000 0.978 311 S CB -0.473 62.820 63.200 0.155 0.000 0.833 311 S HN 0.631 nan 8.310 nan 0.000 0.466 312 W N 3.007 124.299 121.300 -0.015 0.000 2.333 312 W HA -0.206 4.451 4.660 -0.006 0.000 0.316 312 W C 2.396 178.829 176.519 -0.143 0.000 1.215 312 W CA 1.522 58.836 57.345 -0.053 0.000 1.278 312 W CB -0.827 28.613 29.460 -0.034 0.000 1.154 312 W HN 0.228 nan 8.180 nan 0.000 0.486 313 A N 0.762 123.298 122.820 -0.473 0.000 1.940 313 A HA -0.237 4.079 4.320 -0.007 0.000 0.219 313 A C 1.934 179.003 177.584 -0.860 0.000 1.176 313 A CA 2.054 53.437 52.037 -1.090 0.000 0.631 313 A CB -0.802 17.578 19.000 -1.033 0.000 0.814 313 A HN 0.460 nan 8.150 nan 0.000 0.446 314 K N -0.452 119.739 120.400 -0.348 0.000 2.515 314 K HA -0.043 4.273 4.320 -0.007 0.000 0.196 314 K C 1.193 177.740 176.600 -0.089 0.000 1.038 314 K CA 1.050 57.306 56.287 -0.052 0.000 0.967 314 K CB -0.029 32.493 32.500 0.037 0.000 0.780 314 K HN 0.440 nan 8.250 nan 0.000 0.483 315 K N 0.424 120.695 120.400 -0.216 0.000 2.353 315 K HA 0.191 4.508 4.320 -0.007 0.000 0.195 315 K C 0.194 176.649 176.600 -0.241 0.000 1.031 315 K CA -0.066 56.117 56.287 -0.173 0.000 1.079 315 K CB 0.523 32.945 32.500 -0.131 0.000 0.857 315 K HN 0.036 nan 8.250 nan 0.000 0.535 316 I N 3.684 124.027 120.570 -0.378 0.000 2.436 316 I HA 0.059 4.225 4.170 -0.007 0.000 0.289 316 I C -2.254 173.774 176.117 -0.149 0.000 1.083 316 I CA -2.276 58.816 61.300 -0.347 0.000 1.372 316 I CB 0.402 38.096 38.000 -0.510 0.000 1.408 316 I HN -0.241 nan 8.210 nan 0.000 0.516 317 P HA -0.107 nan 4.420 nan 0.000 0.255 317 P C 0.853 178.127 177.300 -0.043 0.000 1.151 317 P CA 1.020 64.075 63.100 -0.076 0.000 0.767 317 P CB 0.224 31.869 31.700 -0.092 0.000 0.736 318 G N 2.701 111.492 108.800 -0.017 0.000 2.179 318 G HA2 -0.377 3.579 3.960 -0.007 0.000 0.260 318 G HA3 -0.377 3.579 3.960 -0.007 0.000 0.260 318 G C 0.726 175.635 174.900 0.015 0.000 0.977 318 G CA 0.206 45.301 45.100 -0.008 0.000 0.641 318 G HN 0.508 nan 8.290 nan 0.000 0.533 319 F N 1.901 121.786 119.950 -0.109 0.000 2.113 319 F HA 0.012 4.536 4.527 -0.006 0.000 0.297 319 F C 2.656 178.410 175.800 -0.078 0.000 1.103 319 F CA 2.732 60.669 58.000 -0.105 0.000 1.248 319 F CB -0.296 38.611 39.000 -0.154 0.000 0.999 319 F HN 0.455 nan 8.300 nan 0.000 0.475 320 V N -1.814 118.135 119.914 0.057 0.000 3.026 320 V HA -0.165 3.951 4.120 -0.007 0.000 0.265 320 V C 1.459 177.485 176.094 -0.114 0.000 1.121 320 V CA 1.894 64.172 62.300 -0.036 0.000 1.142 320 V CB -1.060 30.783 31.823 0.034 0.000 0.730 320 V HN 0.462 nan 8.190 nan 0.000 0.503 321 E N 0.418 120.551 120.200 -0.111 0.000 2.478 321 E HA 0.245 4.591 4.350 -0.007 0.000 0.194 321 E C 0.529 177.044 176.600 -0.142 0.000 1.045 321 E CA -0.149 56.190 56.400 -0.102 0.000 0.868 321 E CB 0.134 29.797 29.700 -0.062 0.000 0.885 321 E HN 0.608 nan 8.360 nan 0.000 0.505 322 L N 1.423 122.509 121.223 -0.229 0.000 2.439 322 L HA 0.119 4.455 4.340 -0.007 0.000 0.261 322 L C 0.873 177.603 176.870 -0.233 0.000 1.153 322 L CA -0.676 54.021 54.840 -0.239 0.000 0.808 322 L CB 0.845 42.691 42.059 -0.355 0.000 1.126 322 L HN -0.004 nan 8.230 nan 0.000 0.460 323 S N 0.824 116.412 115.700 -0.186 0.000 2.573 323 S HA 0.021 4.487 4.470 -0.007 0.000 0.277 323 S C 0.885 175.340 174.600 -0.242 0.000 1.346 323 S CA -0.585 57.486 58.200 -0.214 0.000 1.034 323 S CB 0.784 63.878 63.200 -0.177 0.000 0.879 323 S HN 0.593 nan 8.310 nan 0.000 0.528 324 L N 1.760 122.791 121.223 -0.319 0.000 2.043 324 L HA -0.039 4.297 4.340 -0.007 0.000 0.212 324 L C 1.895 178.735 176.870 -0.051 0.000 1.075 324 L CA 1.940 56.642 54.840 -0.229 0.000 0.752 324 L CB -0.806 41.085 42.059 -0.280 0.000 0.891 324 L HN 0.762 nan 8.230 nan 0.000 0.432 325 F N 0.122 120.047 119.950 -0.042 0.000 2.161 325 F HA -0.202 4.321 4.527 -0.007 0.000 0.300 325 F C 2.337 178.123 175.800 -0.024 0.000 1.089 325 F CA 1.191 59.178 58.000 -0.021 0.000 1.282 325 F CB -1.336 37.655 39.000 -0.015 0.000 1.010 325 F HN 0.228 nan 8.300 nan 0.000 0.485 326 D N -0.322 120.143 120.400 0.108 0.000 2.123 326 D HA -0.120 4.516 4.640 -0.007 0.000 0.200 326 D C 2.266 178.564 176.300 -0.003 0.000 0.976 326 D CA 0.904 54.923 54.000 0.033 0.000 0.831 326 D CB -0.479 40.296 40.800 -0.042 0.000 0.974 326 D HN 0.344 nan 8.370 nan 0.000 0.469 327 Q N 0.175 119.908 119.800 -0.113 0.000 2.096 327 Q HA -0.103 4.233 4.340 -0.007 0.000 0.204 327 Q C 2.302 178.412 176.000 0.183 0.000 0.982 327 Q CA 0.915 56.655 55.803 -0.105 0.000 0.850 327 Q CB 0.009 28.594 28.738 -0.255 0.000 0.901 327 Q HN 0.154 nan 8.270 nan 0.000 0.422 328 V N 0.820 120.822 119.914 0.147 0.000 2.358 328 V HA -0.257 3.859 4.120 -0.007 0.000 0.246 328 V C 2.114 178.308 176.094 0.166 0.000 1.047 328 V CA 1.841 64.241 62.300 0.168 0.000 1.035 328 V CB -0.427 31.494 31.823 0.164 0.000 0.658 328 V HN 0.289 nan 8.190 nan 0.000 0.452 329 R N -0.385 120.203 120.500 0.147 0.000 2.092 329 R HA -0.043 4.293 4.340 -0.007 0.000 0.231 329 R C 2.262 178.658 176.300 0.160 0.000 1.119 329 R CA 1.209 57.389 56.100 0.134 0.000 0.970 329 R CB -0.387 29.975 30.300 0.104 0.000 0.864 329 R HN 0.403 nan 8.270 nan 0.000 0.440 330 L N 0.447 121.780 121.223 0.184 0.000 1.994 330 L HA -0.190 4.146 4.340 -0.007 0.000 0.208 330 L C 2.358 179.377 176.870 0.248 0.000 1.071 330 L CA 1.334 56.304 54.840 0.217 0.000 0.745 330 L CB -0.506 41.726 42.059 0.290 0.000 0.892 330 L HN 0.170 nan 8.230 nan 0.000 0.431 331 L N -0.401 120.994 121.223 0.287 0.000 2.042 331 L HA -0.225 4.111 4.340 -0.007 0.000 0.210 331 L C 2.526 179.605 176.870 0.348 0.000 1.076 331 L CA 1.405 56.421 54.840 0.294 0.000 0.749 331 L CB -0.537 41.680 42.059 0.263 0.000 0.893 331 L HN 0.294 nan 8.230 nan 0.000 0.432 332 E N -0.902 119.476 120.200 0.296 0.000 2.204 332 E HA -0.195 4.151 4.350 -0.007 0.000 0.194 332 E C 2.285 179.125 176.600 0.401 0.000 0.989 332 E CA 1.266 57.883 56.400 0.361 0.000 0.824 332 E CB -0.056 29.776 29.700 0.220 0.000 0.756 332 E HN 0.314 nan 8.360 nan 0.000 0.477 333 S N 0.109 115.964 115.700 0.258 0.000 2.425 333 S HA -0.077 4.389 4.470 -0.007 0.000 0.225 333 S C 2.029 176.689 174.600 0.100 0.000 1.024 333 S CA 1.016 59.312 58.200 0.161 0.000 0.951 333 S CB 0.003 63.279 63.200 0.127 0.000 0.796 333 S HN 0.561 nan 8.310 nan 0.000 0.498 334 C N 1.196 120.586 119.300 0.150 0.000 3.392 334 C HA 0.460 4.916 4.460 -0.007 0.000 0.301 334 C C 2.451 177.492 174.990 0.084 0.000 1.354 334 C CA -0.262 58.806 59.018 0.082 0.000 1.732 334 C CB -1.641 26.177 27.740 0.130 0.000 2.269 334 C HN 0.825 nan 8.230 nan 0.000 0.673 335 W N 2.074 123.429 121.300 0.092 0.000 2.290 335 W HA -0.299 4.357 4.660 -0.007 0.000 0.318 335 W C 1.942 178.498 176.519 0.062 0.000 1.248 335 W CA 1.771 59.165 57.345 0.081 0.000 1.263 335 W CB -1.380 28.130 29.460 0.083 0.000 1.147 335 W HN 0.369 nan 8.180 nan 0.000 0.494 336 M N 1.924 121.067 119.600 -0.762 0.000 2.175 336 M HA -0.101 4.375 4.480 -0.007 0.000 0.264 336 M C 2.094 178.249 176.300 -0.243 0.000 1.063 336 M CA 2.062 56.954 55.300 -0.680 0.000 1.119 336 M CB -0.703 31.260 32.600 -1.063 0.000 1.377 336 M HN 0.080 nan 8.290 nan 0.000 0.415 337 E N -1.022 119.067 120.200 -0.185 0.000 2.051 337 E HA -0.173 4.173 4.350 -0.007 0.000 0.192 337 E C 1.961 178.547 176.600 -0.023 0.000 0.991 337 E CA 1.635 57.996 56.400 -0.066 0.000 0.799 337 E CB -0.299 29.385 29.700 -0.027 0.000 0.748 337 E HN 0.363 nan 8.360 nan 0.000 0.449 338 V N 1.579 121.489 119.914 -0.007 0.000 2.295 338 V HA -0.268 3.848 4.120 -0.007 0.000 0.246 338 V C 2.335 178.403 176.094 -0.043 0.000 1.049 338 V CA 1.501 63.777 62.300 -0.039 0.000 1.024 338 V CB -0.449 31.356 31.823 -0.031 0.000 0.648 338 V HN 0.275 nan 8.190 nan 0.000 0.447 339 L N -1.133 120.102 121.223 0.021 0.000 2.012 339 L HA -0.262 4.074 4.340 -0.007 0.000 0.210 339 L C 2.554 179.428 176.870 0.008 0.000 1.073 339 L CA 1.941 56.808 54.840 0.045 0.000 0.748 339 L CB -0.491 41.654 42.059 0.144 0.000 0.891 339 L HN 0.323 nan 8.230 nan 0.000 0.431 340 M N -1.528 118.070 119.600 -0.004 0.000 2.175 340 M HA -0.228 4.248 4.480 -0.007 0.000 0.264 340 M C 2.297 178.593 176.300 -0.006 0.000 1.063 340 M CA 1.543 56.833 55.300 -0.016 0.000 1.119 340 M CB -0.276 32.321 32.600 -0.005 0.000 1.377 340 M HN 0.246 nan 8.290 nan 0.000 0.415 341 M N 0.646 120.255 119.600 0.015 0.000 2.175 341 M HA 0.009 4.485 4.480 -0.007 0.000 0.264 341 M C 1.961 178.316 176.300 0.092 0.000 1.063 341 M CA 1.671 56.999 55.300 0.046 0.000 1.119 341 M CB -0.867 31.744 32.600 0.018 0.000 1.377 341 M HN 0.205 nan 8.290 nan 0.000 0.415 342 G N 0.155 108.986 108.800 0.051 0.000 2.404 342 G HA2 -0.190 3.766 3.960 -0.007 0.000 0.215 342 G HA3 -0.190 3.766 3.960 -0.007 0.000 0.215 342 G C 1.403 176.290 174.900 -0.022 0.000 1.174 342 G CA 1.047 46.189 45.100 0.070 0.000 0.780 342 G HN 0.498 nan 8.290 nan 0.000 0.537 343 L N 0.764 121.925 121.223 -0.105 0.000 1.971 343 L HA -0.083 4.253 4.340 -0.007 0.000 0.215 343 L C 2.881 179.622 176.870 -0.215 0.000 1.072 343 L CA 2.160 56.851 54.840 -0.248 0.000 0.758 343 L CB -0.584 41.254 42.059 -0.367 0.000 0.889 343 L HN 0.278 nan 8.230 nan 0.000 0.433 344 M N -1.776 117.751 119.600 -0.121 0.000 2.143 344 M HA -0.313 4.163 4.480 -0.007 0.000 0.258 344 M C 2.276 178.549 176.300 -0.044 0.000 1.071 344 M CA 2.453 57.719 55.300 -0.057 0.000 1.088 344 M CB -0.939 31.699 32.600 0.063 0.000 1.360 344 M HN 0.641 nan 8.290 nan 0.000 0.404 345 W N 1.616 122.751 121.300 -0.276 0.000 2.388 345 W HA -0.136 4.521 4.660 -0.004 0.000 0.294 345 W C 1.946 178.278 176.519 -0.312 0.000 1.212 345 W CA 1.138 58.245 57.345 -0.396 0.000 1.271 345 W CB -0.189 28.796 29.460 -0.793 0.000 1.126 345 W HN 0.178 nan 8.180 nan 0.000 0.535 346 R N -0.027 120.289 120.500 -0.308 0.000 2.189 346 R HA -0.051 4.285 4.340 -0.007 0.000 0.218 346 R C 1.896 177.959 176.300 -0.396 0.000 1.074 346 R CA 1.354 57.225 56.100 -0.382 0.000 0.991 346 R CB -0.293 29.822 30.300 -0.309 0.000 0.883 346 R HN -0.008 nan 8.270 nan 0.000 0.457 347 S N 0.534 116.037 115.700 -0.329 0.000 2.540 347 S HA 0.120 4.586 4.470 -0.007 0.000 0.218 347 S C 1.481 175.982 174.600 -0.164 0.000 0.977 347 S CA -0.235 57.804 58.200 -0.268 0.000 0.918 347 S CB 0.211 63.261 63.200 -0.250 0.000 0.806 347 S HN 0.238 nan 8.310 nan 0.000 0.496 348 I N 1.894 122.323 120.570 -0.234 0.000 2.335 348 I HA -0.179 3.987 4.170 -0.007 0.000 0.251 348 I C 0.272 176.325 176.117 -0.106 0.000 1.129 348 I CA 1.318 62.515 61.300 -0.172 0.000 1.402 348 I CB 0.182 38.000 38.000 -0.303 0.000 1.069 348 I HN 0.096 nan 8.210 nan 0.000 0.424 349 D N -0.131 120.229 120.400 -0.067 0.000 2.587 349 D HA 0.147 4.783 4.640 -0.007 0.000 0.233 349 D C -0.623 175.650 176.300 -0.045 0.000 1.213 349 D CA 0.217 54.191 54.000 -0.045 0.000 0.827 349 D CB -0.007 40.733 40.800 -0.100 0.000 1.006 349 D HN 0.402 nan 8.370 nan 0.000 0.490 350 H N -0.022 118.975 119.070 -0.122 0.000 2.562 350 H HA 0.188 4.742 4.556 -0.003 0.000 0.230 350 H C -2.412 172.870 175.328 -0.076 0.000 1.415 350 H CA -1.371 54.621 56.048 -0.094 0.000 1.454 350 H CB 0.746 30.447 29.762 -0.103 0.000 1.716 350 H HN -0.046 nan 8.280 nan 0.000 0.538 351 P HA 0.009 nan 4.420 nan 0.000 0.263 351 P C 1.204 178.509 177.300 0.009 0.000 1.175 351 P CA 1.693 64.794 63.100 0.001 0.000 0.761 351 P CB 1.001 32.692 31.700 -0.014 0.000 0.794 352 G N 2.311 111.113 108.800 0.004 0.000 2.253 352 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.251 352 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.251 352 G C 0.104 175.003 174.900 -0.002 0.000 0.998 352 G CA 0.371 45.474 45.100 0.006 0.000 0.621 352 G HN 0.600 nan 8.290 nan 0.000 0.524 353 K N -0.402 119.995 120.400 -0.005 0.000 2.221 353 K HA 0.813 5.129 4.320 -0.007 0.000 0.243 353 K C -0.288 176.234 176.600 -0.129 0.000 0.968 353 K CA -0.737 55.528 56.287 -0.037 0.000 0.846 353 K CB 1.759 34.265 32.500 0.009 0.000 1.141 353 K HN 0.088 nan 8.250 nan 0.000 0.434 354 L N 3.600 124.704 121.223 -0.197 0.000 2.353 354 L HA 0.375 4.711 4.340 -0.007 0.000 0.270 354 L C -1.020 175.638 176.870 -0.352 0.000 1.003 354 L CA -0.816 53.796 54.840 -0.380 0.000 0.862 354 L CB 1.001 42.714 42.059 -0.577 0.000 1.221 354 L HN 0.469 nan 8.230 nan 0.000 0.430 355 I N 3.379 123.729 120.570 -0.367 0.000 2.260 355 I HA 0.067 4.233 4.170 -0.007 0.000 0.297 355 I C 0.781 176.727 176.117 -0.284 0.000 1.143 355 I CA 0.396 61.530 61.300 -0.276 0.000 1.271 355 I CB -0.028 37.770 38.000 -0.337 0.000 1.461 355 I HN 0.420 nan 8.210 nan 0.000 0.530 356 F N 3.810 123.670 119.950 -0.149 0.000 2.407 356 F HA 0.221 4.744 4.527 -0.007 0.000 0.299 356 F C 1.366 177.101 175.800 -0.108 0.000 1.097 356 F CA 0.772 58.701 58.000 -0.118 0.000 1.422 356 F CB 0.085 39.041 39.000 -0.074 0.000 1.067 356 F HN 0.512 nan 8.300 nan 0.000 0.539 357 A N -1.848 121.012 122.820 0.067 0.000 2.567 357 A HA 0.428 4.744 4.320 -0.007 0.000 0.291 357 A C -2.123 175.468 177.584 0.012 0.000 1.048 357 A CA -1.041 51.006 52.037 0.017 0.000 0.661 357 A CB -0.043 19.000 19.000 0.072 0.000 1.288 357 A HN -0.163 nan 8.150 nan 0.000 0.424 358 P HA -0.187 nan 4.420 nan 0.000 0.217 358 P C 0.600 177.916 177.300 0.026 0.000 1.158 358 P CA 2.272 65.385 63.100 0.022 0.000 0.887 358 P CB 0.277 32.005 31.700 0.046 0.000 0.792 359 D N -2.323 118.103 120.400 0.043 0.000 2.369 359 D HA 0.034 4.670 4.640 -0.007 0.000 0.211 359 D C -0.094 176.252 176.300 0.077 0.000 1.077 359 D CA -0.049 53.980 54.000 0.048 0.000 0.842 359 D CB -0.301 40.523 40.800 0.039 0.000 0.947 359 D HN -0.081 nan 8.370 nan 0.000 0.509 360 L N 1.428 122.712 121.223 0.101 0.000 2.599 360 L HA 0.385 4.721 4.340 -0.007 0.000 0.241 360 L C -1.232 175.741 176.870 0.172 0.000 1.207 360 L CA -0.608 54.331 54.840 0.165 0.000 0.987 360 L CB 1.089 43.252 42.059 0.174 0.000 1.318 360 L HN -0.241 nan 8.230 nan 0.000 0.458 361 V N 4.703 124.699 119.914 0.136 0.000 2.258 361 V HA 0.249 4.365 4.120 -0.007 0.000 0.258 361 V C 0.609 176.778 176.094 0.126 0.000 1.121 361 V CA -0.477 61.877 62.300 0.091 0.000 0.942 361 V CB 0.490 32.334 31.823 0.034 0.000 1.170 361 V HN 0.443 nan 8.190 nan 0.000 0.487 362 L N 3.127 124.445 121.223 0.158 0.000 2.453 362 L HA 0.268 4.604 4.340 -0.007 0.000 0.272 362 L C 0.550 177.464 176.870 0.074 0.000 1.182 362 L CA 0.214 55.129 54.840 0.124 0.000 0.858 362 L CB 0.545 42.680 42.059 0.127 0.000 1.120 362 L HN 0.497 nan 8.230 nan 0.000 0.474 363 D N 1.926 122.387 120.400 0.102 0.000 2.340 363 D HA 0.082 4.718 4.640 -0.007 0.000 0.251 363 D C 0.850 177.227 176.300 0.127 0.000 1.080 363 D CA -0.455 53.598 54.000 0.089 0.000 0.971 363 D CB 1.224 42.081 40.800 0.095 0.000 1.137 363 D HN 0.304 nan 8.370 nan 0.000 0.475 364 R N 1.143 121.711 120.500 0.112 0.000 2.115 364 R HA -0.124 4.212 4.340 -0.007 0.000 0.230 364 R C 0.950 177.353 176.300 0.172 0.000 1.111 364 R CA 1.599 57.804 56.100 0.175 0.000 0.976 364 R CB -0.407 29.958 30.300 0.109 0.000 0.870 364 R HN 0.618 nan 8.270 nan 0.000 0.445 365 D N -0.178 120.288 120.400 0.110 0.000 2.178 365 D HA -0.154 4.482 4.640 -0.007 0.000 0.202 365 D C 1.242 177.584 176.300 0.070 0.000 0.974 365 D CA 0.967 55.013 54.000 0.077 0.000 0.841 365 D CB -0.551 40.286 40.800 0.062 0.000 0.953 365 D HN 0.366 nan 8.370 nan 0.000 0.478 366 E N 0.199 120.456 120.200 0.095 0.000 2.401 366 E HA -0.021 4.325 4.350 -0.007 0.000 0.199 366 E C 1.831 178.422 176.600 -0.015 0.000 1.023 366 E CA 0.761 57.200 56.400 0.064 0.000 0.859 366 E CB -0.285 29.458 29.700 0.072 0.000 0.780 366 E HN 0.506 nan 8.360 nan 0.000 0.523 367 G N 0.776 109.579 108.800 0.005 0.000 3.061 367 G HA2 -0.135 3.821 3.960 -0.007 0.000 0.208 367 G HA3 -0.135 3.821 3.960 -0.007 0.000 0.208 367 G C 1.228 175.998 174.900 -0.216 0.000 1.175 367 G CA -0.030 44.917 45.100 -0.255 0.000 0.812 367 G HN -0.003 nan 8.290 nan 0.000 0.523 368 K N 0.336 120.678 120.400 -0.096 0.000 2.242 368 K HA 0.006 4.322 4.320 -0.007 0.000 0.200 368 K C 2.302 178.867 176.600 -0.058 0.000 1.050 368 K CA 0.683 56.931 56.287 -0.066 0.000 0.981 368 K CB -0.630 31.858 32.500 -0.021 0.000 0.795 368 K HN 0.481 nan 8.250 nan 0.000 0.477 369 C N 0.746 120.017 119.300 -0.049 0.000 2.514 369 C HA 0.228 4.684 4.460 -0.007 0.000 0.289 369 C C 0.708 175.671 174.990 -0.045 0.000 1.458 369 C CA -0.752 58.252 59.018 -0.023 0.000 1.669 369 C CB -1.621 26.130 27.740 0.019 0.000 1.613 369 C HN -0.098 nan 8.230 nan 0.000 0.594 370 V N 0.930 120.795 119.914 -0.082 0.000 2.610 370 V HA 0.296 4.412 4.120 -0.007 0.000 0.298 370 V C -0.429 175.637 176.094 -0.047 0.000 1.067 370 V CA -0.275 61.983 62.300 -0.069 0.000 0.894 370 V CB 1.701 33.454 31.823 -0.116 0.000 1.015 370 V HN 0.320 nan 8.190 nan 0.000 0.432 371 E N 3.459 123.657 120.200 -0.003 0.000 2.498 371 E HA 0.373 4.719 4.350 -0.007 0.000 0.252 371 E C 1.230 177.895 176.600 0.107 0.000 1.025 371 E CA 1.623 58.031 56.400 0.012 0.000 0.938 371 E CB 0.262 29.954 29.700 -0.014 0.000 0.947 371 E HN 1.175 nan 8.360 nan 0.000 0.478 372 G N 4.230 113.064 108.800 0.057 0.000 2.162 372 G HA2 -0.308 3.648 3.960 -0.007 0.000 0.260 372 G HA3 -0.308 3.648 3.960 -0.007 0.000 0.260 372 G C 0.742 175.633 174.900 -0.016 0.000 0.976 372 G CA 0.346 45.505 45.100 0.098 0.000 0.655 372 G HN 0.623 nan 8.290 nan 0.000 0.533 373 I N -0.516 119.925 120.570 -0.216 0.000 3.427 373 I HA 0.206 4.372 4.170 -0.007 0.000 0.288 373 I C 2.395 178.186 176.117 -0.543 0.000 1.249 373 I CA 0.600 61.555 61.300 -0.574 0.000 1.421 373 I CB 0.083 37.635 38.000 -0.747 0.000 1.086 373 I HN 0.268 nan 8.210 nan 0.000 0.448 374 L N 1.012 122.032 121.223 -0.338 0.000 2.083 374 L HA -0.238 4.098 4.340 -0.007 0.000 0.209 374 L C 2.309 179.154 176.870 -0.041 0.000 1.083 374 L CA 1.987 56.720 54.840 -0.179 0.000 0.752 374 L CB -0.521 41.485 42.059 -0.088 0.000 0.899 374 L HN 0.271 nan 8.230 nan 0.000 0.433 375 E N -0.210 119.958 120.200 -0.054 0.000 2.051 375 E HA -0.248 4.098 4.350 -0.007 0.000 0.192 375 E C 2.220 178.828 176.600 0.014 0.000 0.991 375 E CA 1.881 58.276 56.400 -0.009 0.000 0.799 375 E CB -0.233 29.458 29.700 -0.014 0.000 0.748 375 E HN 0.647 nan 8.360 nan 0.000 0.449 376 I N 0.321 120.880 120.570 -0.018 0.000 2.226 376 I HA -0.237 3.929 4.170 -0.007 0.000 0.245 376 I C 2.112 178.361 176.117 0.221 0.000 1.100 376 I CA 0.688 62.013 61.300 0.041 0.000 1.374 376 I CB -0.321 37.659 38.000 -0.034 0.000 1.057 376 I HN 0.134 nan 8.210 nan 0.000 0.413 377 F N 1.384 121.311 119.950 -0.038 0.000 2.171 377 F HA -0.211 4.312 4.527 -0.006 0.000 0.300 377 F C 2.355 178.151 175.800 -0.007 0.000 1.090 377 F CA 1.107 59.104 58.000 -0.005 0.000 1.293 377 F CB -0.945 38.055 39.000 0.000 0.000 1.013 377 F HN 0.151 nan 8.300 nan 0.000 0.486 378 D N -0.227 120.284 120.400 0.186 0.000 2.117 378 D HA -0.179 4.457 4.640 -0.007 0.000 0.197 378 D C 2.422 178.761 176.300 0.064 0.000 0.987 378 D CA 1.251 55.308 54.000 0.096 0.000 0.829 378 D CB -0.330 40.510 40.800 0.066 0.000 0.961 378 D HN 0.258 nan 8.370 nan 0.000 0.460 379 M N 0.220 119.858 119.600 0.063 0.000 2.067 379 M HA -0.126 4.350 4.480 -0.007 0.000 0.260 379 M C 2.499 178.832 176.300 0.054 0.000 1.069 379 M CA 1.181 56.510 55.300 0.049 0.000 1.117 379 M CB -0.528 32.099 32.600 0.045 0.000 1.334 379 M HN -0.027 nan 8.290 nan 0.000 0.407 380 L N 0.366 121.619 121.223 0.050 0.000 2.013 380 L HA -0.248 4.088 4.340 -0.007 0.000 0.212 380 L C 2.505 179.377 176.870 0.004 0.000 1.073 380 L CA 1.404 56.253 54.840 0.015 0.000 0.753 380 L CB -0.806 41.219 42.059 -0.056 0.000 0.890 380 L HN 0.348 nan 8.230 nan 0.000 0.432 381 L N -0.769 120.450 121.223 -0.006 0.000 2.093 381 L HA -0.172 4.164 4.340 -0.007 0.000 0.208 381 L C 2.844 179.729 176.870 0.025 0.000 1.085 381 L CA 0.978 55.815 54.840 -0.006 0.000 0.755 381 L CB -0.652 41.405 42.059 -0.003 0.000 0.904 381 L HN 0.248 nan 8.230 nan 0.000 0.435 382 A N -0.306 122.536 122.820 0.035 0.000 1.845 382 A HA -0.199 4.117 4.320 -0.007 0.000 0.215 382 A C 2.359 179.976 177.584 0.055 0.000 1.195 382 A CA 2.346 54.406 52.037 0.038 0.000 0.616 382 A CB -1.023 17.994 19.000 0.028 0.000 0.832 382 A HN 0.337 nan 8.150 nan 0.000 0.443 383 T N -0.076 114.526 114.554 0.081 0.000 2.759 383 T HA -0.120 4.226 4.350 -0.007 0.000 0.269 383 T C 1.954 176.733 174.700 0.132 0.000 1.042 383 T CA 1.922 64.079 62.100 0.095 0.000 1.140 383 T CB -0.530 68.431 68.868 0.155 0.000 0.864 383 T HN 0.568 nan 8.240 nan 0.000 0.455 384 T N 1.643 116.292 114.554 0.159 0.000 2.746 384 T HA -0.075 4.271 4.350 -0.007 0.000 0.267 384 T C 2.397 177.194 174.700 0.161 0.000 1.039 384 T CA 1.305 63.526 62.100 0.202 0.000 1.142 384 T CB -0.351 68.563 68.868 0.076 0.000 0.866 384 T HN 0.306 nan 8.240 nan 0.000 0.444 385 S N 0.780 116.530 115.700 0.084 0.000 2.399 385 S HA -0.072 4.394 4.470 -0.007 0.000 0.231 385 S C 2.131 176.763 174.600 0.054 0.000 1.022 385 S CA 0.830 59.065 58.200 0.058 0.000 0.983 385 S CB -0.197 63.022 63.200 0.033 0.000 0.803 385 S HN 0.221 nan 8.310 nan 0.000 0.480 386 R N 1.144 121.656 120.500 0.021 0.000 2.075 386 R HA 0.058 4.394 4.340 -0.007 0.000 0.232 386 R C 1.582 177.864 176.300 -0.029 0.000 1.126 386 R CA 1.421 57.489 56.100 -0.053 0.000 0.963 386 R CB -1.131 29.075 30.300 -0.156 0.000 0.858 386 R HN 0.359 nan 8.270 nan 0.000 0.435 387 F N 0.575 120.557 119.950 0.054 0.000 2.186 387 F HA 0.022 4.544 4.527 -0.008 0.000 0.299 387 F C 2.498 178.345 175.800 0.077 0.000 1.090 387 F CA 1.615 59.661 58.000 0.078 0.000 1.307 387 F CB -0.500 38.569 39.000 0.114 0.000 1.019 387 F HN 0.083 nan 8.300 nan 0.000 0.489 388 R N 0.649 121.293 120.500 0.240 0.000 2.073 388 R HA -0.215 4.121 4.340 -0.007 0.000 0.234 388 R C 2.240 178.599 176.300 0.099 0.000 1.134 388 R CA 1.926 58.106 56.100 0.134 0.000 0.952 388 R CB -0.463 29.882 30.300 0.075 0.000 0.850 388 R HN 0.386 nan 8.270 nan 0.000 0.433 389 E N 0.391 120.638 120.200 0.079 0.000 2.110 389 E HA -0.188 4.158 4.350 -0.007 0.000 0.193 389 E C 1.856 178.491 176.600 0.058 0.000 0.988 389 E CA 1.138 57.567 56.400 0.049 0.000 0.804 389 E CB -0.049 29.666 29.700 0.026 0.000 0.745 389 E HN 0.433 nan 8.360 nan 0.000 0.458 390 L N 0.468 121.742 121.223 0.085 0.000 2.478 390 L HA 0.016 4.352 4.340 -0.007 0.000 0.223 390 L C 0.274 177.216 176.870 0.120 0.000 1.140 390 L CA 0.473 55.369 54.840 0.093 0.000 0.842 390 L CB -0.167 41.961 42.059 0.114 0.000 0.953 390 L HN 0.084 nan 8.230 nan 0.000 0.452 391 K N 0.630 121.112 120.400 0.135 0.000 3.393 391 K HA -0.197 4.119 4.320 -0.007 0.000 0.272 391 K C -0.164 176.547 176.600 0.184 0.000 1.004 391 K CA 0.047 56.413 56.287 0.132 0.000 0.764 391 K CB -1.894 30.658 32.500 0.086 0.000 1.373 391 K HN 0.092 nan 8.250 nan 0.000 0.458 392 L N 1.596 122.979 121.223 0.267 0.000 2.525 392 L HA -0.054 4.282 4.340 -0.007 0.000 0.278 392 L C 0.416 177.491 176.870 0.343 0.000 1.218 392 L CA 1.044 56.062 54.840 0.297 0.000 0.878 392 L CB 0.520 42.776 42.059 0.330 0.000 1.127 392 L HN 0.132 nan 8.230 nan 0.000 0.492 393 Q N 3.088 123.020 119.800 0.221 0.000 2.235 393 Q HA 0.107 4.443 4.340 -0.007 0.000 0.256 393 Q C 0.589 176.675 176.000 0.143 0.000 0.951 393 Q CA -0.477 55.474 55.803 0.246 0.000 0.890 393 Q CB 1.350 30.176 28.738 0.146 0.000 1.279 393 Q HN 0.800 nan 8.270 nan 0.000 0.444 394 H N 2.592 121.773 119.070 0.185 0.000 2.292 394 H HA -0.213 4.340 4.556 -0.006 0.000 0.292 394 H C 1.129 176.415 175.328 -0.068 0.000 1.100 394 H CA 2.493 58.538 56.048 -0.004 0.000 1.238 394 H CB 0.536 30.448 29.762 0.250 0.000 1.355 394 H HN 0.361 nan 8.280 nan 0.000 0.484 395 K N 0.428 120.816 120.400 -0.021 0.000 2.147 395 K HA -0.085 4.231 4.320 -0.007 0.000 0.205 395 K C 2.317 178.853 176.600 -0.107 0.000 1.049 395 K CA 1.574 57.815 56.287 -0.076 0.000 0.936 395 K CB 0.001 32.536 32.500 0.058 0.000 0.722 395 K HN 0.570 nan 8.250 nan 0.000 0.446 396 E N -1.190 118.961 120.200 -0.081 0.000 2.072 396 E HA -0.198 4.148 4.350 -0.007 0.000 0.190 396 E C 1.759 178.250 176.600 -0.181 0.000 0.982 396 E CA 1.018 57.373 56.400 -0.076 0.000 0.803 396 E CB -0.280 29.414 29.700 -0.009 0.000 0.755 396 E HN 0.356 nan 8.360 nan 0.000 0.453 397 Y N 2.018 122.045 120.300 -0.456 0.000 2.128 397 Y HA -0.254 4.293 4.550 -0.005 0.000 0.284 397 Y C 1.895 177.496 175.900 -0.499 0.000 1.154 397 Y CA 1.486 59.188 58.100 -0.663 0.000 1.149 397 Y CB -0.416 37.214 38.460 -1.383 0.000 0.976 397 Y HN -0.070 nan 8.280 nan 0.000 0.505 398 L N -0.762 119.986 121.223 -0.790 0.000 2.013 398 L HA -0.338 3.998 4.340 -0.007 0.000 0.212 398 L C 2.674 179.307 176.870 -0.396 0.000 1.073 398 L CA 1.691 56.135 54.840 -0.660 0.000 0.753 398 L CB -1.105 40.724 42.059 -0.384 0.000 0.890 398 L HN 0.393 nan 8.230 nan 0.000 0.432 399 C N -1.165 117.975 119.300 -0.265 0.000 2.453 399 C HA -0.100 4.356 4.460 -0.007 0.000 0.277 399 C C 2.836 177.742 174.990 -0.141 0.000 1.262 399 C CA 0.305 59.234 59.018 -0.148 0.000 1.718 399 C CB -0.519 27.175 27.740 -0.078 0.000 2.031 399 C HN 0.345 nan 8.230 nan 0.000 0.480 400 V N 1.248 121.054 119.914 -0.181 0.000 2.287 400 V HA -0.273 3.843 4.120 -0.007 0.000 0.248 400 V C 2.529 178.544 176.094 -0.131 0.000 1.053 400 V CA 2.230 64.457 62.300 -0.122 0.000 1.027 400 V CB -0.716 31.045 31.823 -0.104 0.000 0.646 400 V HN 0.567 nan 8.190 nan 0.000 0.447 401 K N 0.007 120.240 120.400 -0.279 0.000 2.103 401 K HA -0.173 4.143 4.320 -0.007 0.000 0.207 401 K C 2.116 178.747 176.600 0.052 0.000 1.048 401 K CA 1.520 57.684 56.287 -0.206 0.000 0.930 401 K CB -0.281 31.923 32.500 -0.494 0.000 0.716 401 K HN 0.466 nan 8.250 nan 0.000 0.444 402 A N 0.526 123.388 122.820 0.071 0.000 1.968 402 A HA -0.080 4.237 4.320 -0.007 0.000 0.217 402 A C 1.982 179.592 177.584 0.043 0.000 1.169 402 A CA 1.105 53.214 52.037 0.119 0.000 0.638 402 A CB -0.305 18.694 19.000 -0.002 0.000 0.812 402 A HN 0.286 nan 8.150 nan 0.000 0.446 403 M N -0.551 119.056 119.600 0.012 0.000 2.175 403 M HA -0.026 4.450 4.480 -0.007 0.000 0.264 403 M C 1.950 178.276 176.300 0.044 0.000 1.063 403 M CA 1.232 56.541 55.300 0.016 0.000 1.119 403 M CB -0.447 32.156 32.600 0.005 0.000 1.377 403 M HN 0.371 nan 8.290 nan 0.000 0.415 404 I N 0.206 120.808 120.570 0.053 0.000 2.127 404 I HA -0.314 3.852 4.170 -0.007 0.000 0.241 404 I C 2.467 178.641 176.117 0.096 0.000 1.075 404 I CA 1.216 62.557 61.300 0.068 0.000 1.334 404 I CB -0.478 37.558 38.000 0.060 0.000 1.040 404 I HN 0.294 nan 8.210 nan 0.000 0.405 405 L N 0.800 122.106 121.223 0.138 0.000 2.046 405 L HA -0.161 4.175 4.340 -0.007 0.000 0.208 405 L C 2.160 179.107 176.870 0.128 0.000 1.077 405 L CA 1.855 56.790 54.840 0.158 0.000 0.747 405 L CB -0.408 41.765 42.059 0.189 0.000 0.896 405 L HN 0.140 nan 8.230 nan 0.000 0.432 406 L N -0.544 120.733 121.223 0.090 0.000 2.478 406 L HA -0.050 4.286 4.340 -0.007 0.000 0.223 406 L C 2.052 178.965 176.870 0.071 0.000 1.140 406 L CA 0.954 55.845 54.840 0.084 0.000 0.842 406 L CB -0.542 41.544 42.059 0.045 0.000 0.953 406 L HN 0.495 nan 8.230 nan 0.000 0.452 407 N N -0.477 118.264 118.700 0.067 0.000 2.282 407 N HA -0.084 4.652 4.740 -0.007 0.000 0.185 407 N C 1.828 177.376 175.510 0.063 0.000 1.099 407 N CA 0.622 53.706 53.050 0.056 0.000 0.878 407 N CB 0.401 38.916 38.487 0.046 0.000 0.993 407 N HN 0.210 nan 8.380 nan 0.000 0.481 408 S N -0.026 115.721 115.700 0.078 0.000 2.493 408 S HA -0.052 4.414 4.470 -0.007 0.000 0.243 408 S C 0.956 175.600 174.600 0.073 0.000 0.991 408 S CA 0.102 58.349 58.200 0.077 0.000 0.957 408 S CB -0.407 62.852 63.200 0.097 0.000 0.756 408 S HN 0.183 nan 8.310 nan 0.000 0.521 423 S N 0.943 116.642 115.700 -0.002 0.000 2.402 423 S HA 0.015 4.481 4.470 -0.007 0.000 0.229 423 S C 1.788 176.396 174.600 0.012 0.000 1.021 423 S CA 1.499 59.703 58.200 0.008 0.000 0.974 423 S CB -0.202 63.006 63.200 0.013 0.000 0.800 423 S HN 0.450 nan 8.310 nan 0.000 0.484 424 R N 1.187 121.692 120.500 0.010 0.000 2.193 424 R HA 0.207 4.543 4.340 -0.007 0.000 0.213 424 R C 2.159 178.479 176.300 0.033 0.000 1.055 424 R CA 0.900 57.010 56.100 0.017 0.000 0.995 424 R CB -0.286 30.016 30.300 0.004 0.000 0.893 424 R HN 0.400 nan 8.270 nan 0.000 0.459 425 K N -0.050 120.364 120.400 0.022 0.000 2.296 425 K HA -0.019 4.297 4.320 -0.007 0.000 0.200 425 K C 1.452 178.073 176.600 0.035 0.000 1.048 425 K CA 0.532 56.841 56.287 0.036 0.000 0.966 425 K CB 0.083 32.584 32.500 0.001 0.000 0.754 425 K HN 0.059 nan 8.250 nan 0.000 0.466 426 L N 0.347 121.582 121.223 0.020 0.000 2.209 426 L HA 0.140 4.476 4.340 -0.007 0.000 0.207 426 L C 2.012 178.900 176.870 0.031 0.000 1.094 426 L CA 1.487 56.337 54.840 0.017 0.000 0.790 426 L CB -0.325 41.742 42.059 0.014 0.000 0.932 426 L HN 0.117 nan 8.230 nan 0.000 0.447 427 A N -1.206 121.642 122.820 0.046 0.000 1.930 427 A HA -0.272 4.044 4.320 -0.007 0.000 0.217 427 A C 2.253 179.887 177.584 0.084 0.000 1.175 427 A CA 1.680 53.750 52.037 0.055 0.000 0.627 427 A CB -0.966 18.065 19.000 0.053 0.000 0.815 427 A HN 0.674 nan 8.150 nan 0.000 0.443 428 H N -1.036 118.030 119.070 -0.006 0.000 2.495 428 H HA 0.098 4.650 4.556 -0.006 0.000 0.287 428 H C 1.472 176.793 175.328 -0.011 0.000 1.033 428 H CA 0.981 57.024 56.048 -0.010 0.000 1.307 428 H CB -0.054 29.700 29.762 -0.014 0.000 1.401 428 H HN 0.280 nan 8.280 nan 0.000 0.555 429 L N -0.392 120.775 121.223 -0.093 0.000 2.131 429 L HA -0.045 4.291 4.340 -0.007 0.000 0.206 429 L C 2.154 178.959 176.870 -0.107 0.000 1.087 429 L CA 0.847 55.605 54.840 -0.137 0.000 0.767 429 L CB -0.839 41.192 42.059 -0.047 0.000 0.917 429 L HN 0.330 nan 8.230 nan 0.000 0.441 430 L N -0.562 120.631 121.223 -0.049 0.000 2.109 430 L HA -0.094 4.242 4.340 -0.007 0.000 0.207 430 L C 2.062 178.910 176.870 -0.037 0.000 1.086 430 L CA 1.504 56.328 54.840 -0.027 0.000 0.760 430 L CB -0.807 41.255 42.059 0.005 0.000 0.910 430 L HN 0.255 nan 8.230 nan 0.000 0.437 431 N N 0.027 118.703 118.700 -0.040 0.000 2.270 431 N HA -0.047 4.689 4.740 -0.007 0.000 0.181 431 N C 1.852 177.318 175.510 -0.072 0.000 1.016 431 N CA 1.311 54.346 53.050 -0.024 0.000 0.870 431 N CB -0.379 38.130 38.487 0.036 0.000 0.979 431 N HN 0.458 nan 8.380 nan 0.000 0.431 432 A N 0.451 123.165 122.820 -0.176 0.000 1.883 432 A HA -0.101 4.215 4.320 -0.007 0.000 0.217 432 A C 2.350 179.865 177.584 -0.115 0.000 1.186 432 A CA 1.518 53.437 52.037 -0.197 0.000 0.624 432 A CB -0.796 18.020 19.000 -0.307 0.000 0.822 432 A HN 0.108 nan 8.150 nan 0.000 0.444 433 V N -0.564 119.292 119.914 -0.098 0.000 2.453 433 V HA -0.172 3.944 4.120 -0.007 0.000 0.247 433 V C 2.666 178.740 176.094 -0.033 0.000 1.048 433 V CA 2.256 64.515 62.300 -0.068 0.000 1.049 433 V CB -1.196 30.589 31.823 -0.064 0.000 0.672 433 V HN 0.585 nan 8.190 nan 0.000 0.457 434 T N -0.499 114.042 114.554 -0.023 0.000 2.708 434 T HA -0.212 4.134 4.350 -0.007 0.000 0.266 434 T C 1.791 176.503 174.700 0.020 0.000 1.037 434 T CA 1.698 63.799 62.100 0.003 0.000 1.146 434 T CB -0.384 68.488 68.868 0.007 0.000 0.865 434 T HN 0.419 nan 8.240 nan 0.000 0.435 435 D N 0.882 121.289 120.400 0.012 0.000 2.149 435 D HA -0.070 4.566 4.640 -0.007 0.000 0.198 435 D C 2.289 178.635 176.300 0.075 0.000 0.990 435 D CA 1.252 55.274 54.000 0.037 0.000 0.839 435 D CB -0.230 40.575 40.800 0.008 0.000 0.948 435 D HN 0.393 nan 8.370 nan 0.000 0.460 436 A N 0.717 123.558 122.820 0.035 0.000 1.877 436 A HA -0.155 4.161 4.320 -0.007 0.000 0.216 436 A C 2.187 179.872 177.584 0.169 0.000 1.186 436 A CA 1.111 53.193 52.037 0.075 0.000 0.620 436 A CB -0.809 18.182 19.000 -0.015 0.000 0.822 436 A HN 0.292 nan 8.150 nan 0.000 0.443 437 L N 0.222 121.497 121.223 0.086 0.000 2.042 437 L HA -0.138 4.198 4.340 -0.007 0.000 0.210 437 L C 2.326 179.252 176.870 0.094 0.000 1.076 437 L CA 2.050 56.934 54.840 0.074 0.000 0.749 437 L CB -0.621 41.457 42.059 0.031 0.000 0.893 437 L HN 0.158 nan 8.230 nan 0.000 0.432 438 V N -1.405 118.569 119.914 0.101 0.000 2.407 438 V HA -0.293 3.824 4.120 -0.007 0.000 0.248 438 V C 2.142 178.312 176.094 0.126 0.000 1.055 438 V CA 1.983 64.338 62.300 0.091 0.000 1.049 438 V CB -1.035 30.839 31.823 0.085 0.000 0.662 438 V HN 0.786 nan 8.190 nan 0.000 0.455 439 W N 0.361 121.655 121.300 -0.009 0.000 2.388 439 W HA -0.131 4.525 4.660 -0.006 0.000 0.294 439 W C 2.185 178.701 176.519 -0.004 0.000 1.212 439 W CA 1.648 58.990 57.345 -0.006 0.000 1.271 439 W CB -0.178 29.276 29.460 -0.010 0.000 1.126 439 W HN 0.022 nan 8.180 nan 0.000 0.535 440 V N 1.414 121.418 119.914 0.149 0.000 2.295 440 V HA -0.329 3.787 4.120 -0.007 0.000 0.246 440 V C 2.226 178.216 176.094 -0.174 0.000 1.049 440 V CA 2.184 64.433 62.300 -0.084 0.000 1.024 440 V CB -0.869 31.018 31.823 0.108 0.000 0.648 440 V HN 0.207 nan 8.190 nan 0.000 0.447 441 I N 0.462 120.989 120.570 -0.072 0.000 2.286 441 I HA -0.233 3.933 4.170 -0.007 0.000 0.248 441 I C 2.607 178.657 176.117 -0.111 0.000 1.115 441 I CA 1.434 62.695 61.300 -0.064 0.000 1.392 441 I CB -0.541 37.449 38.000 -0.016 0.000 1.065 441 I HN 0.298 nan 8.210 nan 0.000 0.418 442 A N 0.301 123.032 122.820 -0.148 0.000 2.019 442 A HA -0.221 4.095 4.320 -0.007 0.000 0.219 442 A C 2.222 179.661 177.584 -0.241 0.000 1.164 442 A CA 1.347 53.286 52.037 -0.163 0.000 0.644 442 A CB -0.416 18.497 19.000 -0.144 0.000 0.805 442 A HN 0.303 nan 8.150 nan 0.000 0.449 443 K N 0.533 120.697 120.400 -0.393 0.000 2.551 443 K HA -0.009 4.307 4.320 -0.007 0.000 0.192 443 K C 1.603 178.066 176.600 -0.228 0.000 1.027 443 K CA 0.799 56.842 56.287 -0.407 0.000 1.059 443 K CB -0.085 31.994 32.500 -0.702 0.000 0.831 443 K HN 0.627 nan 8.250 nan 0.000 0.508 444 S N -1.762 113.842 115.700 -0.160 0.000 2.503 444 S HA 0.118 4.584 4.470 -0.007 0.000 0.217 444 S C 1.452 176.010 174.600 -0.069 0.000 0.999 444 S CA 0.444 58.589 58.200 -0.092 0.000 0.914 444 S CB 0.363 63.527 63.200 -0.060 0.000 0.782 444 S HN 0.401 nan 8.310 nan 0.000 0.520 445 G N 1.952 110.705 108.800 -0.078 0.000 2.199 445 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.254 445 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.254 445 G C 0.194 175.071 174.900 -0.038 0.000 0.982 445 G CA 0.089 45.156 45.100 -0.055 0.000 0.632 445 G HN 1.024 nan 8.290 nan 0.000 0.529 446 I N 0.834 121.383 120.570 -0.034 0.000 2.836 446 I HA 0.543 4.709 4.170 -0.007 0.000 0.285 446 I C 1.207 177.311 176.117 -0.021 0.000 1.174 446 I CA -0.152 61.135 61.300 -0.022 0.000 1.405 446 I CB 0.581 38.571 38.000 -0.016 0.000 1.385 446 I HN 0.508 nan 8.210 nan 0.000 0.594 447 S N 2.928 118.619 115.700 -0.014 0.000 2.560 447 S HA -0.080 4.386 4.470 -0.007 0.000 0.276 447 S C 1.393 175.986 174.600 -0.012 0.000 1.350 447 S CA 0.138 58.331 58.200 -0.012 0.000 1.024 447 S CB 1.066 64.261 63.200 -0.008 0.000 0.864 447 S HN 0.969 nan 8.310 nan 0.000 0.536 448 S N 1.146 116.840 115.700 -0.010 0.000 2.383 448 S HA -0.194 4.272 4.470 -0.007 0.000 0.229 448 S C 1.889 176.487 174.600 -0.004 0.000 1.030 448 S CA 1.473 59.669 58.200 -0.007 0.000 1.002 448 S CB -0.696 62.502 63.200 -0.003 0.000 0.829 448 S HN 0.766 nan 8.310 nan 0.000 0.467 449 Q N 0.235 120.033 119.800 -0.003 0.000 2.079 449 Q HA -0.038 4.298 4.340 -0.007 0.000 0.200 449 Q C 2.135 178.134 176.000 -0.002 0.000 0.974 449 Q CA 1.411 57.213 55.803 -0.002 0.000 0.840 449 Q CB -0.414 28.323 28.738 -0.002 0.000 0.898 449 Q HN 0.572 nan 8.270 nan 0.000 0.430 450 Q N 0.001 119.799 119.800 -0.004 0.000 2.369 450 Q HA -0.050 4.286 4.340 -0.007 0.000 0.206 450 Q C 1.796 177.794 176.000 -0.003 0.000 0.963 450 Q CA 0.714 56.515 55.803 -0.003 0.000 0.894 450 Q CB 0.041 28.776 28.738 -0.004 0.000 0.965 450 Q HN 0.497 nan 8.270 nan 0.000 0.475 451 Q N -0.560 119.237 119.800 -0.005 0.000 2.123 451 Q HA -0.022 4.314 4.340 -0.007 0.000 0.199 451 Q C 2.076 178.076 176.000 0.001 0.000 0.966 451 Q CA 1.194 56.993 55.803 -0.006 0.000 0.845 451 Q CB 0.202 28.933 28.738 -0.011 0.000 0.907 451 Q HN 0.234 nan 8.270 nan 0.000 0.439 452 S N 0.590 116.291 115.700 0.002 0.000 2.368 452 S HA -0.139 4.327 4.470 -0.007 0.000 0.224 452 S C 1.807 176.409 174.600 0.003 0.000 1.029 452 S CA 1.022 59.225 58.200 0.004 0.000 0.988 452 S CB -0.114 63.088 63.200 0.004 0.000 0.838 452 S HN 0.214 nan 8.310 nan 0.000 0.462 453 M N 1.628 121.228 119.600 0.001 0.000 2.117 453 M HA -0.006 4.470 4.480 -0.007 0.000 0.262 453 M C 2.019 178.320 176.300 0.000 0.000 1.065 453 M CA 1.329 56.629 55.300 -0.001 0.000 1.114 453 M CB -0.379 32.220 32.600 -0.002 0.000 1.361 453 M HN 0.204 nan 8.290 nan 0.000 0.408 454 R N -0.521 119.982 120.500 0.005 0.000 2.092 454 R HA -0.138 4.198 4.340 -0.007 0.000 0.231 454 R C 1.993 178.304 176.300 0.017 0.000 1.119 454 R CA 1.307 57.415 56.100 0.013 0.000 0.970 454 R CB -0.537 29.773 30.300 0.017 0.000 0.864 454 R HN 0.374 nan 8.270 nan 0.000 0.440 455 L N 0.903 122.135 121.223 0.014 0.000 2.046 455 L HA -0.029 4.307 4.340 -0.007 0.000 0.208 455 L C 2.245 179.122 176.870 0.011 0.000 1.077 455 L CA 2.147 56.998 54.840 0.018 0.000 0.747 455 L CB -0.772 41.297 42.059 0.016 0.000 0.896 455 L HN 0.273 nan 8.230 nan 0.000 0.432 456 A N -0.448 122.373 122.820 0.002 0.000 1.873 456 A HA -0.189 4.127 4.320 -0.007 0.000 0.215 456 A C 2.091 179.660 177.584 -0.024 0.000 1.186 456 A CA 1.688 53.720 52.037 -0.009 0.000 0.616 456 A CB -0.782 18.212 19.000 -0.010 0.000 0.823 456 A HN 0.594 nan 8.150 nan 0.000 0.442 457 N N 0.082 118.767 118.700 -0.024 0.000 2.223 457 N HA -0.092 4.644 4.740 -0.007 0.000 0.185 457 N C 1.671 177.141 175.510 -0.067 0.000 1.016 457 N CA 1.203 54.224 53.050 -0.049 0.000 0.863 457 N CB -0.415 38.052 38.487 -0.034 0.000 0.983 457 N HN 0.506 nan 8.380 nan 0.000 0.429 458 L N 0.550 121.769 121.223 -0.008 0.000 2.044 458 L HA -0.028 4.308 4.340 -0.007 0.000 0.205 458 L C 2.181 179.066 176.870 0.026 0.000 1.075 458 L CA 0.696 55.565 54.840 0.050 0.000 0.747 458 L CB -0.315 41.817 42.059 0.121 0.000 0.903 458 L HN 0.100 nan 8.230 nan 0.000 0.435 459 L N -1.109 120.121 121.223 0.010 0.000 2.201 459 L HA -0.194 4.142 4.340 -0.007 0.000 0.212 459 L C 2.573 179.415 176.870 -0.047 0.000 1.105 459 L CA 0.947 55.788 54.840 0.003 0.000 0.775 459 L CB -0.368 41.696 42.059 0.008 0.000 0.913 459 L HN 0.358 nan 8.230 nan 0.000 0.440 460 M N -0.296 119.249 119.600 -0.093 0.000 2.213 460 M HA -0.210 4.266 4.480 -0.007 0.000 0.263 460 M C 2.110 178.245 176.300 -0.275 0.000 1.062 460 M CA 1.627 56.840 55.300 -0.146 0.000 1.105 460 M CB -0.226 32.284 32.600 -0.151 0.000 1.385 460 M HN 0.273 nan 8.290 nan 0.000 0.417 461 L N -0.276 120.750 121.223 -0.329 0.000 2.362 461 L HA -0.169 4.167 4.340 -0.007 0.000 0.219 461 L C 2.134 178.904 176.870 -0.167 0.000 1.134 461 L CA 0.432 54.995 54.840 -0.462 0.000 0.807 461 L CB -0.602 41.095 42.059 -0.603 0.000 0.927 461 L HN 0.367 nan 8.230 nan 0.000 0.447 462 L N -0.889 120.307 121.223 -0.045 0.000 2.079 462 L HA -0.226 4.110 4.340 -0.007 0.000 0.210 462 L C 2.708 179.612 176.870 0.058 0.000 1.081 462 L CA 1.117 55.983 54.840 0.044 0.000 0.752 462 L CB -0.488 41.597 42.059 0.043 0.000 0.896 462 L HN 0.247 nan 8.230 nan 0.000 0.433 463 S N -1.318 114.404 115.700 0.038 0.000 2.359 463 S HA -0.220 4.246 4.470 -0.007 0.000 0.224 463 S C 1.760 176.490 174.600 0.216 0.000 1.035 463 S CA 1.184 59.449 58.200 0.108 0.000 1.018 463 S CB -0.486 62.780 63.200 0.111 0.000 0.876 463 S HN 0.544 nan 8.310 nan 0.000 0.448 464 H N 0.026 119.116 119.070 0.033 0.000 2.319 464 H HA -0.065 4.487 4.556 -0.007 0.000 0.299 464 H C 2.184 177.569 175.328 0.094 0.000 1.092 464 H CA 1.378 57.462 56.048 0.061 0.000 1.302 464 H CB -0.182 29.587 29.762 0.013 0.000 1.373 464 H HN 0.195 nan 8.280 nan 0.000 0.497 465 V N 1.032 121.075 119.914 0.214 0.000 2.343 465 V HA -0.260 3.856 4.120 -0.007 0.000 0.247 465 V C 2.482 178.636 176.094 0.100 0.000 1.051 465 V CA 2.002 64.390 62.300 0.147 0.000 1.036 465 V CB -0.454 31.455 31.823 0.142 0.000 0.654 465 V HN 0.270 nan 8.190 nan 0.000 0.451 466 R N -0.335 120.229 120.500 0.108 0.000 2.092 466 R HA -0.160 4.176 4.340 -0.007 0.000 0.231 466 R C 2.338 178.697 176.300 0.098 0.000 1.119 466 R CA 1.800 57.946 56.100 0.078 0.000 0.970 466 R CB -0.856 29.492 30.300 0.081 0.000 0.864 466 R HN 0.711 nan 8.270 nan 0.000 0.440 467 H N -0.644 118.445 119.070 0.032 0.000 2.326 467 H HA -0.022 4.530 4.556 -0.007 0.000 0.301 467 H C 1.578 176.908 175.328 0.003 0.000 1.081 467 H CA 1.464 57.520 56.048 0.013 0.000 1.334 467 H CB 0.103 29.870 29.762 0.007 0.000 1.385 467 H HN 0.357 nan 8.280 nan 0.000 0.504 468 A N 0.224 123.034 122.820 -0.017 0.000 1.908 468 A HA -0.206 4.110 4.320 -0.007 0.000 0.218 468 A C 2.691 180.217 177.584 -0.097 0.000 1.181 468 A CA 1.886 53.876 52.037 -0.078 0.000 0.627 468 A CB -1.046 17.961 19.000 0.012 0.000 0.818 468 A HN 0.509 nan 8.150 nan 0.000 0.445 469 S N -0.096 115.558 115.700 -0.076 0.000 2.359 469 S HA -0.251 4.215 4.470 -0.007 0.000 0.224 469 S C 1.862 176.377 174.600 -0.142 0.000 1.035 469 S CA 1.964 60.083 58.200 -0.135 0.000 1.018 469 S CB -0.699 62.416 63.200 -0.143 0.000 0.876 469 S HN 0.754 nan 8.310 nan 0.000 0.448 470 N N 0.256 118.890 118.700 -0.110 0.000 2.043 470 N HA -0.090 4.646 4.740 -0.007 0.000 0.193 470 N C 1.856 177.303 175.510 -0.105 0.000 1.037 470 N CA 1.290 54.285 53.050 -0.092 0.000 0.851 470 N CB -0.058 38.397 38.487 -0.054 0.000 1.027 470 N HN 0.238 nan 8.380 nan 0.000 0.422 471 K N 0.520 120.815 120.400 -0.174 0.000 2.097 471 K HA -0.028 4.288 4.320 -0.007 0.000 0.206 471 K C 2.102 178.675 176.600 -0.044 0.000 1.049 471 K CA 0.988 57.197 56.287 -0.130 0.000 0.933 471 K CB -0.830 31.548 32.500 -0.205 0.000 0.717 471 K HN 0.261 nan 8.250 nan 0.000 0.442 472 G N 0.959 109.720 108.800 -0.065 0.000 2.402 472 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.216 472 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.216 472 G C 1.619 176.524 174.900 0.009 0.000 1.162 472 G CA 0.552 45.633 45.100 -0.030 0.000 0.777 472 G HN 0.168 nan 8.290 nan 0.000 0.539 473 M N -0.308 119.267 119.600 -0.042 0.000 2.200 473 M HA 0.046 4.522 4.480 -0.007 0.000 0.265 473 M C 2.448 178.782 176.300 0.056 0.000 1.066 473 M CA 1.022 56.324 55.300 0.003 0.000 1.127 473 M CB -0.114 32.453 32.600 -0.055 0.000 1.379 473 M HN 0.142 nan 8.290 nan 0.000 0.420 474 E N 0.023 120.243 120.200 0.034 0.000 2.077 474 E HA -0.209 4.137 4.350 -0.007 0.000 0.193 474 E C 1.932 178.560 176.600 0.046 0.000 0.989 474 E CA 1.298 57.718 56.400 0.032 0.000 0.800 474 E CB -0.345 29.362 29.700 0.012 0.000 0.746 474 E HN 0.400 nan 8.360 nan 0.000 0.452 475 H N -0.106 118.950 119.070 -0.023 0.000 2.290 475 H HA -0.138 4.414 4.556 -0.006 0.000 0.298 475 H C 2.147 177.469 175.328 -0.010 0.000 1.087 475 H CA 1.752 57.785 56.048 -0.025 0.000 1.291 475 H CB -0.403 29.336 29.762 -0.038 0.000 1.369 475 H HN 0.230 nan 8.280 nan 0.000 0.492 476 L N 1.059 122.412 121.223 0.216 0.000 2.013 476 L HA -0.170 4.166 4.340 -0.007 0.000 0.212 476 L C 2.684 179.599 176.870 0.074 0.000 1.073 476 L CA 1.628 56.566 54.840 0.163 0.000 0.753 476 L CB -1.197 40.970 42.059 0.181 0.000 0.890 476 L HN 0.336 nan 8.230 nan 0.000 0.432 477 L N -0.357 120.906 121.223 0.066 0.000 2.079 477 L HA -0.240 4.096 4.340 -0.007 0.000 0.210 477 L C 2.121 178.984 176.870 -0.011 0.000 1.081 477 L CA 2.000 56.862 54.840 0.037 0.000 0.752 477 L CB -0.999 41.086 42.059 0.043 0.000 0.896 477 L HN 0.453 nan 8.230 nan 0.000 0.433 478 N N -1.378 117.292 118.700 -0.051 0.000 2.084 478 N HA -0.183 4.553 4.740 -0.007 0.000 0.190 478 N C 1.725 177.169 175.510 -0.110 0.000 1.030 478 N CA 1.424 54.411 53.050 -0.104 0.000 0.849 478 N CB -0.134 38.236 38.487 -0.194 0.000 1.012 478 N HN 0.294 nan 8.380 nan 0.000 0.423 479 M N 1.115 120.643 119.600 -0.119 0.000 2.279 479 M HA -0.112 4.364 4.480 -0.007 0.000 0.264 479 M C 1.994 178.265 176.300 -0.049 0.000 1.062 479 M CA 1.172 56.422 55.300 -0.085 0.000 1.099 479 M CB -0.646 31.936 32.600 -0.029 0.000 1.394 479 M HN 0.143 nan 8.290 nan 0.000 0.426 480 K N -0.394 119.985 120.400 -0.035 0.000 2.062 480 K HA -0.103 4.213 4.320 -0.007 0.000 0.205 480 K C 2.002 178.583 176.600 -0.032 0.000 1.051 480 K CA 1.280 57.548 56.287 -0.031 0.000 0.941 480 K CB 0.047 32.537 32.500 -0.016 0.000 0.719 480 K HN 0.295 nan 8.250 nan 0.000 0.440 481 C N 1.182 120.463 119.300 -0.032 0.000 2.432 481 C HA 0.031 4.487 4.460 -0.007 0.000 0.280 481 C C 2.329 177.299 174.990 -0.034 0.000 1.353 481 C CA 0.590 59.591 59.018 -0.029 0.000 1.766 481 C CB -0.536 27.186 27.740 -0.030 0.000 1.924 481 C HN 0.451 nan 8.230 nan 0.000 0.509 482 K N 0.575 120.949 120.400 -0.044 0.000 2.288 482 K HA 0.010 4.326 4.320 -0.007 0.000 0.201 482 K C 0.862 177.442 176.600 -0.034 0.000 1.048 482 K CA 0.790 57.051 56.287 -0.042 0.000 0.956 482 K CB -0.344 32.122 32.500 -0.056 0.000 0.746 482 K HN 0.630 nan 8.250 nan 0.000 0.461 483 N N -2.370 116.310 118.700 -0.033 0.000 2.984 483 N HA -0.186 4.550 4.740 -0.007 0.000 0.227 483 N C 0.398 175.890 175.510 -0.031 0.000 0.903 483 N CA 0.453 53.485 53.050 -0.030 0.000 0.995 483 N CB -1.460 37.014 38.487 -0.022 0.000 1.065 483 N HN -0.100 nan 8.380 nan 0.000 0.585 484 V N 0.197 120.091 119.914 -0.033 0.000 2.944 484 V HA -0.076 4.040 4.120 -0.007 0.000 0.265 484 V C 0.890 176.966 176.094 -0.030 0.000 1.125 484 V CA 1.790 64.073 62.300 -0.028 0.000 1.145 484 V CB -0.268 31.538 31.823 -0.029 0.000 0.725 484 V HN 0.382 nan 8.190 nan 0.000 0.510 485 V N 0.293 120.180 119.914 -0.046 0.000 2.915 485 V HA 0.325 4.441 4.120 -0.007 0.000 0.273 485 V C -2.775 173.253 176.094 -0.110 0.000 1.538 485 V CA -1.433 60.825 62.300 -0.069 0.000 0.946 485 V CB 2.667 34.447 31.823 -0.071 0.000 1.183 485 V HN 0.176 nan 8.190 nan 0.000 0.446 486 P HA 0.178 nan 4.420 nan 0.000 0.266 486 P C -0.446 176.646 177.300 -0.346 0.000 1.215 486 P CA 0.224 63.223 63.100 -0.168 0.000 0.763 486 P CB 1.183 32.823 31.700 -0.100 0.000 0.806 487 V N 6.264 126.038 119.914 -0.233 0.000 2.339 487 V HA 0.045 4.161 4.120 -0.007 0.000 0.261 487 V C 0.423 176.422 176.094 -0.159 0.000 1.058 487 V CA -0.419 61.732 62.300 -0.249 0.000 0.897 487 V CB -1.253 30.507 31.823 -0.105 0.000 1.052 487 V HN 0.377 nan 8.190 nan 0.000 0.480 488 Y N 2.467 122.758 120.300 -0.014 0.000 2.741 488 Y HA -0.094 4.452 4.550 -0.007 0.000 0.351 488 Y C 1.805 177.682 175.900 -0.038 0.000 1.274 488 Y CA 0.072 58.157 58.100 -0.025 0.000 1.482 488 Y CB 0.058 38.500 38.460 -0.029 0.000 1.357 488 Y HN 0.612 nan 8.280 nan 0.000 0.657 489 D N 0.110 120.600 120.400 0.150 0.000 2.087 489 D HA -0.203 4.433 4.640 -0.007 0.000 0.192 489 D C 2.170 178.476 176.300 0.011 0.000 0.993 489 D CA 1.785 55.817 54.000 0.054 0.000 0.828 489 D CB -0.064 40.755 40.800 0.033 0.000 0.968 489 D HN 0.497 nan 8.370 nan 0.000 0.448 490 L N 0.987 122.210 121.223 -0.000 0.000 2.027 490 L HA -0.119 4.217 4.340 -0.007 0.000 0.206 490 L C 2.236 179.031 176.870 -0.125 0.000 1.074 490 L CA 1.201 56.005 54.840 -0.060 0.000 0.745 490 L CB -0.733 41.285 42.059 -0.067 0.000 0.898 490 L HN -0.017 nan 8.230 nan 0.000 0.433 491 L N -0.892 120.284 121.223 -0.079 0.000 2.127 491 L HA -0.181 4.155 4.340 -0.007 0.000 0.211 491 L C 2.243 179.018 176.870 -0.160 0.000 1.089 491 L CA 1.791 56.532 54.840 -0.165 0.000 0.757 491 L CB -0.851 41.195 42.059 -0.021 0.000 0.899 491 L HN 0.422 nan 8.230 nan 0.000 0.434 492 L N -0.667 120.514 121.223 -0.069 0.000 2.072 492 L HA -0.120 4.216 4.340 -0.007 0.000 0.205 492 L C 2.356 179.198 176.870 -0.046 0.000 1.079 492 L CA 1.587 56.404 54.840 -0.039 0.000 0.752 492 L CB -0.734 41.318 42.059 -0.012 0.000 0.906 492 L HN 0.354 nan 8.230 nan 0.000 0.436 493 E N -0.886 119.275 120.200 -0.065 0.000 2.038 493 E HA -0.254 4.092 4.350 -0.007 0.000 0.195 493 E C 2.114 178.669 176.600 -0.075 0.000 1.000 493 E CA 1.840 58.208 56.400 -0.054 0.000 0.803 493 E CB -0.145 29.522 29.700 -0.055 0.000 0.750 493 E HN 0.414 nan 8.360 nan 0.000 0.448 494 M N 0.302 119.771 119.600 -0.218 0.000 2.117 494 M HA -0.161 4.315 4.480 -0.007 0.000 0.262 494 M C 2.455 178.759 176.300 0.008 0.000 1.065 494 M CA 1.254 56.337 55.300 -0.362 0.000 1.114 494 M CB -1.048 30.833 32.600 -1.199 0.000 1.361 494 M HN 0.206 nan 8.290 nan 0.000 0.408 495 L N 0.023 121.265 121.223 0.032 0.000 2.079 495 L HA -0.272 4.064 4.340 -0.007 0.000 0.210 495 L C 1.973 178.966 176.870 0.205 0.000 1.081 495 L CA 1.533 56.543 54.840 0.283 0.000 0.752 495 L CB -0.366 41.799 42.059 0.176 0.000 0.896 495 L HN 0.484 nan 8.230 nan 0.000 0.433 496 N N -1.099 117.667 118.700 0.111 0.000 2.290 496 N HA 0.092 4.828 4.740 -0.007 0.000 0.179 496 N C 0.694 176.261 175.510 0.094 0.000 1.016 496 N CA 0.396 53.498 53.050 0.086 0.000 0.871 496 N CB 0.193 38.709 38.487 0.047 0.000 0.987 496 N HN 0.379 nan 8.380 nan 0.000 0.431 497 A N 0.000 122.879 122.820 0.099 0.000 2.254 497 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 497 A CA 0.000 52.098 52.037 0.102 0.000 0.836 497 A CB 0.000 19.089 19.000 0.149 0.000 0.831 497 A HN 0.000 nan 8.150 nan 0.000 0.486