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 1pnq_1_B DATA FIRST_RESID 288 DATA SEQUENCE IEGRHMAGSA EDAAFIMKNA SKVIIVPGYG MAVAQAQHAL REMADVLKKE DATA SEQUENCE GVEVSYAIHP VAGRMPGHMN VLLAEANVPY DEVFELEEIN SSFQTADVAF DATA SEQUENCE VIGANDVTNP AAKTDPSSPI YGMPILDVEK AGTVLFIKRS MASGYAGVEN DATA SEQUENCE ELFFRNNTMM LFGDAKKMTE QIVQAMN 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 288 I HA 0.000 nan 4.170 nan 0.000 0.288 288 I C 0.000 176.078 176.117 -0.066 0.000 1.063 288 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 288 I CB 0.000 37.991 38.000 -0.014 0.000 1.214 289 E N 5.486 125.574 120.200 -0.186 0.000 2.275 289 E HA 0.740 5.090 4.350 0.000 0.000 0.270 289 E C 0.238 176.567 176.600 -0.453 0.000 0.882 289 E CA -0.410 55.856 56.400 -0.223 0.000 0.758 289 E CB 2.423 32.060 29.700 -0.106 0.000 1.195 289 E HN 0.829 nan 8.360 nan 0.000 0.419 290 G N 3.503 112.194 108.800 -0.182 0.000 2.574 290 G HA2 -0.387 3.573 3.960 0.000 0.000 0.286 290 G HA3 -0.387 3.573 3.960 0.000 0.000 0.286 290 G C 0.340 175.221 174.900 -0.033 0.000 1.212 290 G CA 0.303 45.360 45.100 -0.072 0.000 0.979 290 G HN 0.633 nan 8.290 nan 0.000 0.557 291 R N 1.627 122.219 120.500 0.154 0.000 2.388 291 R HA 0.237 4.577 4.340 0.000 0.000 0.247 291 R C 0.845 177.424 176.300 0.465 0.000 0.931 291 R CA 0.618 56.856 56.100 0.231 0.000 1.082 291 R CB -0.008 30.336 30.300 0.074 0.000 1.135 291 R HN 0.793 nan 8.270 nan 0.000 0.525 292 H N -1.598 117.663 119.070 0.320 0.000 2.907 292 H HA 0.413 4.969 4.556 -0.000 0.000 0.361 292 H C -1.166 174.247 175.328 0.141 0.000 1.194 292 H CA -1.378 54.807 56.048 0.228 0.000 1.152 292 H CB 1.248 31.105 29.762 0.160 0.000 1.867 292 H HN -0.174 nan 8.280 nan 0.000 0.561 293 M N 1.807 121.526 119.600 0.199 0.000 2.149 293 M HA 0.555 5.036 4.480 0.000 0.000 0.342 293 M C -1.250 175.118 176.300 0.113 0.000 1.068 293 M CA -0.428 54.935 55.300 0.104 0.000 0.991 293 M CB 0.859 33.506 32.600 0.078 0.000 1.596 293 M HN 0.690 nan 8.290 nan 0.000 0.439 294 A N 4.616 127.502 122.820 0.110 0.000 2.394 294 A HA 0.741 5.061 4.320 0.000 0.000 0.333 294 A C 0.207 177.817 177.584 0.044 0.000 1.397 294 A CA -0.374 51.722 52.037 0.099 0.000 0.884 294 A CB -0.368 18.815 19.000 0.305 0.000 1.147 294 A HN 0.989 nan 8.150 nan 0.000 0.505 295 G N 0.973 109.765 108.800 -0.013 0.000 2.522 295 G HA2 0.543 4.503 3.960 0.000 0.000 0.304 295 G HA3 0.543 4.503 3.960 0.000 0.000 0.304 295 G C 0.374 175.279 174.900 0.009 0.000 1.210 295 G CA 0.320 45.422 45.100 0.004 0.000 0.960 295 G HN 1.199 nan 8.290 nan 0.000 0.497 296 S N -1.407 114.306 115.700 0.022 0.000 2.768 296 S HA 0.646 5.116 4.470 0.000 0.000 0.300 296 S C 1.625 176.249 174.600 0.041 0.000 1.122 296 S CA 0.285 58.505 58.200 0.033 0.000 0.995 296 S CB 1.353 64.573 63.200 0.033 0.000 1.195 296 S HN 1.257 nan 8.310 nan 0.000 0.547 297 A N 0.806 123.654 122.820 0.046 0.000 1.865 297 A HA -0.085 4.235 4.320 0.000 0.000 0.217 297 A C 1.929 179.551 177.584 0.062 0.000 1.191 297 A CA 2.091 54.162 52.037 0.057 0.000 0.623 297 A CB -1.596 17.435 19.000 0.051 0.000 0.826 297 A HN 0.893 nan 8.150 nan 0.000 0.444 298 E N 0.582 120.815 120.200 0.056 0.000 2.118 298 E HA -0.171 4.179 4.350 0.000 0.000 0.195 298 E C 1.546 178.207 176.600 0.102 0.000 0.992 298 E CA 1.463 57.906 56.400 0.072 0.000 0.804 298 E CB -0.304 29.427 29.700 0.050 0.000 0.741 298 E HN 0.633 nan 8.360 nan 0.000 0.458 299 D N 0.099 120.541 120.400 0.070 0.000 2.084 299 D HA -0.122 4.518 4.640 0.000 0.000 0.194 299 D C 1.882 178.262 176.300 0.133 0.000 0.990 299 D CA 1.633 55.679 54.000 0.078 0.000 0.826 299 D CB -0.548 40.274 40.800 0.036 0.000 0.971 299 D HN 0.225 nan 8.370 nan 0.000 0.453 300 A N 1.121 124.002 122.820 0.103 0.000 1.877 300 A HA -0.060 4.260 4.320 0.000 0.000 0.216 300 A C 2.323 179.956 177.584 0.081 0.000 1.186 300 A CA 2.455 54.556 52.037 0.107 0.000 0.620 300 A CB -0.929 18.150 19.000 0.132 0.000 0.822 300 A HN 0.233 nan 8.150 nan 0.000 0.443 301 A N -1.255 121.609 122.820 0.073 0.000 1.908 301 A HA -0.119 4.201 4.320 0.000 0.000 0.218 301 A C 2.080 179.689 177.584 0.042 0.000 1.181 301 A CA 1.753 53.808 52.037 0.031 0.000 0.627 301 A CB -0.758 18.267 19.000 0.042 0.000 0.818 301 A HN 0.663 nan 8.150 nan 0.000 0.445 302 F N 0.543 120.483 119.950 -0.017 0.000 2.102 302 F HA -0.146 4.381 4.527 0.000 0.000 0.298 302 F C 2.054 177.844 175.800 -0.017 0.000 1.105 302 F CA 1.839 59.830 58.000 -0.015 0.000 1.239 302 F CB -0.200 38.797 39.000 -0.006 0.000 0.991 302 F HN 0.182 nan 8.300 nan 0.000 0.474 303 I N -0.263 120.423 120.570 0.193 0.000 2.226 303 I HA -0.367 3.803 4.170 0.000 0.000 0.245 303 I C 2.391 178.487 176.117 -0.034 0.000 1.100 303 I CA 1.639 62.997 61.300 0.097 0.000 1.374 303 I CB -0.476 37.595 38.000 0.117 0.000 1.057 303 I HN 0.237 nan 8.210 nan 0.000 0.413 304 M N 0.613 120.181 119.600 -0.053 0.000 2.193 304 M HA -0.144 4.336 4.480 0.000 0.000 0.265 304 M C 2.271 178.488 176.300 -0.139 0.000 1.071 304 M CA 1.459 56.698 55.300 -0.103 0.000 1.140 304 M CB -0.350 32.161 32.600 -0.148 0.000 1.369 304 M HN 0.181 nan 8.290 nan 0.000 0.423 305 K N -0.531 119.772 120.400 -0.161 0.000 2.442 305 K HA -0.060 4.260 4.320 0.000 0.000 0.198 305 K C 0.768 177.251 176.600 -0.195 0.000 1.042 305 K CA 1.097 57.283 56.287 -0.169 0.000 0.958 305 K CB -0.222 32.179 32.500 -0.164 0.000 0.766 305 K HN 0.293 nan 8.250 nan 0.000 0.474 306 N N 0.574 119.130 118.700 -0.240 0.000 2.203 306 N HA 0.146 4.886 4.740 0.000 0.000 0.207 306 N C -0.265 175.161 175.510 -0.140 0.000 1.130 306 N CA 0.141 53.050 53.050 -0.235 0.000 0.861 306 N CB 1.049 39.303 38.487 -0.388 0.000 1.005 306 N HN 0.305 nan 8.380 nan 0.000 0.507 307 A N -0.276 122.477 122.820 -0.112 0.000 2.242 307 A HA 0.596 4.916 4.320 0.000 0.000 0.304 307 A C 0.997 178.540 177.584 -0.069 0.000 1.100 307 A CA -0.210 51.783 52.037 -0.073 0.000 0.860 307 A CB 0.785 19.748 19.000 -0.060 0.000 1.168 307 A HN 0.089 nan 8.150 nan 0.000 0.503 308 S N -1.137 114.531 115.700 -0.053 0.000 2.566 308 S HA 0.187 4.657 4.470 0.000 0.000 0.234 308 S C 0.630 175.199 174.600 -0.051 0.000 1.075 308 S CA 0.395 58.565 58.200 -0.049 0.000 0.926 308 S CB 0.103 63.280 63.200 -0.038 0.000 0.811 308 S HN 0.630 nan 8.310 nan 0.000 0.518 309 K N 1.863 122.235 120.400 -0.048 0.000 2.463 309 K HA 0.578 4.898 4.320 0.000 0.000 0.255 309 K C -1.861 174.709 176.600 -0.051 0.000 0.942 309 K CA -0.247 56.008 56.287 -0.053 0.000 0.814 309 K CB 1.633 34.103 32.500 -0.050 0.000 1.122 309 K HN -0.061 nan 8.250 nan 0.000 0.425 310 V N 5.908 125.780 119.914 -0.070 0.000 2.604 310 V HA 0.507 4.627 4.120 0.000 0.000 0.305 310 V C -0.417 175.628 176.094 -0.082 0.000 1.043 310 V CA -0.818 61.440 62.300 -0.069 0.000 0.888 310 V CB 1.790 33.544 31.823 -0.114 0.000 0.995 310 V HN 0.700 nan 8.190 nan 0.000 0.429 311 I N 5.308 125.861 120.570 -0.028 0.000 2.410 311 I HA 0.471 4.641 4.170 0.000 0.000 0.286 311 I C -0.502 175.640 176.117 0.042 0.000 1.009 311 I CA -0.380 60.898 61.300 -0.036 0.000 1.111 311 I CB 1.795 39.751 38.000 -0.073 0.000 1.262 311 I HN 0.430 nan 8.210 nan 0.000 0.443 312 I N 6.752 127.285 120.570 -0.061 0.000 2.395 312 I HA 0.241 4.411 4.170 0.000 0.000 0.289 312 I C -0.344 175.849 176.117 0.127 0.000 1.023 312 I CA -0.586 60.726 61.300 0.020 0.000 1.350 312 I CB 1.365 39.210 38.000 -0.258 0.000 1.409 312 I HN 0.214 nan 8.210 nan 0.000 0.507 313 V N 8.252 128.248 119.914 0.136 0.000 2.325 313 V HA 0.318 4.438 4.120 0.000 0.000 0.280 313 V C -2.221 173.925 176.094 0.087 0.000 1.016 313 V CA -1.514 60.870 62.300 0.140 0.000 0.818 313 V CB 1.074 32.961 31.823 0.107 0.000 1.019 313 V HN 0.591 nan 8.190 nan 0.000 0.434 314 P HA 0.580 nan 4.420 nan 0.000 0.286 314 P C -0.099 177.230 177.300 0.047 0.000 1.261 314 P CA 0.098 63.240 63.100 0.071 0.000 0.821 314 P CB 2.710 34.466 31.700 0.094 0.000 1.013 315 G N 0.647 109.455 108.800 0.012 0.000 2.921 315 G HA2 0.192 4.152 3.960 0.000 0.000 0.291 315 G HA3 0.192 4.152 3.960 0.000 0.000 0.291 315 G C -0.215 174.688 174.900 0.006 0.000 1.370 315 G CA -0.531 44.588 45.100 0.030 0.000 0.847 315 G HN 0.355 nan 8.290 nan 0.000 0.532 316 Y N 0.781 121.043 120.300 -0.063 0.000 2.139 316 Y HA -0.192 4.358 4.550 -0.000 0.000 0.282 316 Y C 2.542 178.417 175.900 -0.042 0.000 1.179 316 Y CA 2.891 60.954 58.100 -0.062 0.000 1.161 316 Y CB -0.484 37.976 38.460 0.001 0.000 0.970 316 Y HN 0.468 nan 8.280 nan 0.000 0.511 317 G N 0.068 108.761 108.800 -0.178 0.000 2.450 317 G HA2 -0.326 3.634 3.960 0.000 0.000 0.220 317 G HA3 -0.326 3.634 3.960 0.000 0.000 0.220 317 G C 1.777 176.541 174.900 -0.226 0.000 1.130 317 G CA 0.967 45.920 45.100 -0.245 0.000 0.760 317 G HN 0.537 nan 8.290 nan 0.000 0.557 318 M N 0.695 120.196 119.600 -0.166 0.000 2.175 318 M HA 0.094 4.575 4.480 0.000 0.000 0.264 318 M C 2.739 178.939 176.300 -0.166 0.000 1.063 318 M CA 1.550 56.773 55.300 -0.130 0.000 1.119 318 M CB -0.108 32.441 32.600 -0.085 0.000 1.377 318 M HN 0.280 nan 8.290 nan 0.000 0.415 319 A N -0.109 122.568 122.820 -0.238 0.000 1.873 319 A HA -0.099 4.221 4.320 0.000 0.000 0.215 319 A C 2.010 179.486 177.584 -0.179 0.000 1.186 319 A CA 1.764 53.675 52.037 -0.209 0.000 0.616 319 A CB -1.082 17.753 19.000 -0.274 0.000 0.823 319 A HN 0.409 nan 8.150 nan 0.000 0.442 320 V N -0.160 119.550 119.914 -0.339 0.000 2.332 320 V HA -0.252 3.868 4.120 0.000 0.000 0.248 320 V C 2.889 178.900 176.094 -0.137 0.000 1.055 320 V CA 2.051 64.186 62.300 -0.276 0.000 1.038 320 V CB -1.165 30.405 31.823 -0.421 0.000 0.651 320 V HN 0.597 nan 8.190 nan 0.000 0.450 321 A N -1.586 121.156 122.820 -0.131 0.000 2.169 321 A HA -0.029 4.291 4.320 0.000 0.000 0.212 321 A C 1.196 178.756 177.584 -0.039 0.000 1.153 321 A CA 0.518 52.515 52.037 -0.067 0.000 0.756 321 A CB -0.315 18.650 19.000 -0.057 0.000 0.813 321 A HN 0.693 nan 8.150 nan 0.000 0.471 322 Q N -2.409 117.358 119.800 -0.055 0.000 2.468 322 Q HA -0.253 4.087 4.340 0.000 0.000 0.289 322 Q C 0.725 176.707 176.000 -0.030 0.000 1.299 322 Q CA 0.301 56.083 55.803 -0.034 0.000 0.838 322 Q CB -2.159 26.589 28.738 0.017 0.000 1.195 322 Q HN 0.834 nan 8.270 nan 0.000 0.456 323 A N 0.628 123.418 122.820 -0.049 0.000 2.307 323 A HA -0.055 4.265 4.320 0.000 0.000 0.218 323 A C 2.058 179.613 177.584 -0.048 0.000 1.228 323 A CA 0.459 52.483 52.037 -0.021 0.000 0.857 323 A CB 0.051 19.050 19.000 -0.002 0.000 0.897 323 A HN 0.543 nan 8.150 nan 0.000 0.495 324 Q N 0.138 119.843 119.800 -0.159 0.000 2.170 324 Q HA -0.230 4.110 4.340 0.000 0.000 0.203 324 Q C 1.065 176.934 176.000 -0.219 0.000 0.976 324 Q CA 1.732 57.408 55.803 -0.212 0.000 0.858 324 Q CB -0.764 27.782 28.738 -0.319 0.000 0.907 324 Q HN 0.772 nan 8.270 nan 0.000 0.433 325 H N 0.878 119.957 119.070 0.016 0.000 2.403 325 H HA 0.192 4.748 4.556 -0.000 0.000 0.298 325 H C 2.162 177.502 175.328 0.021 0.000 1.059 325 H CA 1.282 57.337 56.048 0.011 0.000 1.363 325 H CB -0.128 29.637 29.762 0.004 0.000 1.410 325 H HN 0.468 nan 8.280 nan 0.000 0.528 326 A N 1.306 124.197 122.820 0.118 0.000 1.930 326 A HA -0.093 4.227 4.320 0.000 0.000 0.217 326 A C 2.477 180.102 177.584 0.069 0.000 1.175 326 A CA 0.943 53.030 52.037 0.082 0.000 0.627 326 A CB -0.634 18.408 19.000 0.070 0.000 0.815 326 A HN 0.256 nan 8.150 nan 0.000 0.443 327 L N -0.180 121.089 121.223 0.078 0.000 2.017 327 L HA -0.115 4.225 4.340 0.000 0.000 0.208 327 L C 2.438 179.370 176.870 0.103 0.000 1.073 327 L CA 2.089 56.993 54.840 0.106 0.000 0.745 327 L CB -0.559 41.593 42.059 0.155 0.000 0.894 327 L HN 0.383 nan 8.230 nan 0.000 0.432 328 R N -0.027 120.537 120.500 0.106 0.000 2.096 328 R HA -0.166 4.174 4.340 0.000 0.000 0.235 328 R C 2.041 178.379 176.300 0.063 0.000 1.127 328 R CA 1.800 57.965 56.100 0.108 0.000 0.968 328 R CB -0.215 30.126 30.300 0.070 0.000 0.861 328 R HN 0.593 nan 8.270 nan 0.000 0.440 329 E N 0.065 120.294 120.200 0.048 0.000 2.106 329 E HA -0.210 4.140 4.350 0.000 0.000 0.192 329 E C 1.997 178.592 176.600 -0.009 0.000 0.984 329 E CA 1.310 57.723 56.400 0.021 0.000 0.806 329 E CB -0.178 29.536 29.700 0.024 0.000 0.750 329 E HN 0.316 nan 8.360 nan 0.000 0.458 330 M N 0.672 120.257 119.600 -0.025 0.000 2.175 330 M HA -0.112 4.368 4.480 0.000 0.000 0.264 330 M C 2.282 178.515 176.300 -0.111 0.000 1.063 330 M CA 1.483 56.730 55.300 -0.088 0.000 1.119 330 M CB -0.022 32.489 32.600 -0.147 0.000 1.377 330 M HN 0.123 nan 8.290 nan 0.000 0.415 331 A N 0.301 123.076 122.820 -0.076 0.000 1.933 331 A HA -0.192 4.128 4.320 0.000 0.000 0.218 331 A C 1.602 179.161 177.584 -0.043 0.000 1.175 331 A CA 2.110 54.102 52.037 -0.075 0.000 0.628 331 A CB -0.835 18.181 19.000 0.027 0.000 0.814 331 A HN 0.538 nan 8.150 nan 0.000 0.444 332 D N -0.433 119.957 120.400 -0.017 0.000 2.117 332 D HA -0.078 4.562 4.640 0.000 0.000 0.198 332 D C 2.037 178.318 176.300 -0.033 0.000 0.982 332 D CA 1.270 55.261 54.000 -0.015 0.000 0.828 332 D CB -0.318 40.479 40.800 -0.005 0.000 0.967 332 D HN 0.206 nan 8.370 nan 0.000 0.464 333 V N 0.713 120.600 119.914 -0.045 0.000 2.358 333 V HA -0.185 3.935 4.120 0.000 0.000 0.246 333 V C 2.364 178.417 176.094 -0.068 0.000 1.047 333 V CA 0.927 63.196 62.300 -0.052 0.000 1.035 333 V CB -0.249 31.540 31.823 -0.056 0.000 0.658 333 V HN 0.145 nan 8.190 nan 0.000 0.452 334 L N -0.119 121.050 121.223 -0.090 0.000 2.056 334 L HA -0.118 4.222 4.340 0.000 0.000 0.207 334 L C 2.347 179.169 176.870 -0.080 0.000 1.078 334 L CA 1.807 56.584 54.840 -0.104 0.000 0.749 334 L CB -0.884 41.088 42.059 -0.145 0.000 0.901 334 L HN 0.274 nan 8.230 nan 0.000 0.433 335 K N -0.760 119.602 120.400 -0.063 0.000 2.211 335 K HA -0.186 4.134 4.320 0.000 0.000 0.203 335 K C 2.015 178.592 176.600 -0.038 0.000 1.050 335 K CA 0.865 57.126 56.287 -0.044 0.000 0.945 335 K CB -0.054 32.430 32.500 -0.026 0.000 0.732 335 K HN 0.178 nan 8.250 nan 0.000 0.451 336 K N 1.037 121.413 120.400 -0.039 0.000 2.365 336 K HA -0.083 4.237 4.320 0.000 0.000 0.199 336 K C 0.821 177.397 176.600 -0.039 0.000 1.045 336 K CA 0.846 57.113 56.287 -0.034 0.000 0.962 336 K CB 0.379 32.861 32.500 -0.031 0.000 0.759 336 K HN -0.023 nan 8.250 nan 0.000 0.469 337 E N -0.232 119.937 120.200 -0.051 0.000 2.419 337 E HA 0.062 4.412 4.350 0.000 0.000 0.190 337 E C 0.567 177.134 176.600 -0.056 0.000 1.040 337 E CA 0.377 56.743 56.400 -0.057 0.000 0.900 337 E CB 0.667 30.322 29.700 -0.075 0.000 1.054 337 E HN 0.499 nan 8.360 nan 0.000 0.462 338 G N 0.996 109.769 108.800 -0.046 0.000 2.168 338 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 338 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 338 G C 0.495 175.366 174.900 -0.048 0.000 0.997 338 G CA 0.542 45.617 45.100 -0.042 0.000 0.708 338 G HN 0.204 nan 8.290 nan 0.000 0.520 339 V N 0.262 120.140 119.914 -0.059 0.000 2.649 339 V HA 0.369 4.489 4.120 0.000 0.000 0.292 339 V C 0.845 176.904 176.094 -0.059 0.000 1.055 339 V CA -0.328 61.932 62.300 -0.067 0.000 1.023 339 V CB 1.842 33.612 31.823 -0.089 0.000 0.992 339 V HN 0.425 nan 8.190 nan 0.000 0.480 340 E N 3.462 123.629 120.200 -0.056 0.000 2.105 340 E HA 0.400 4.750 4.350 0.000 0.000 0.285 340 E C -1.219 175.346 176.600 -0.060 0.000 1.055 340 E CA -0.308 56.064 56.400 -0.046 0.000 0.843 340 E CB 1.084 30.759 29.700 -0.042 0.000 1.067 340 E HN 0.520 nan 8.360 nan 0.000 0.398 341 V N 3.694 123.577 119.914 -0.051 0.000 2.581 341 V HA 0.524 4.644 4.120 0.000 0.000 0.303 341 V C -0.150 175.931 176.094 -0.021 0.000 1.041 341 V CA -0.504 61.744 62.300 -0.086 0.000 0.907 341 V CB 1.673 33.420 31.823 -0.126 0.000 0.994 341 V HN 0.808 nan 8.190 nan 0.000 0.442 342 S N 2.772 118.430 115.700 -0.069 0.000 2.588 342 S HA 0.775 5.245 4.470 0.000 0.000 0.269 342 S C -1.809 172.797 174.600 0.011 0.000 1.157 342 S CA -0.855 57.426 58.200 0.135 0.000 0.824 342 S CB 1.492 64.829 63.200 0.228 0.000 1.126 342 S HN 0.392 nan 8.310 nan 0.000 0.464 343 Y N 0.317 120.710 120.300 0.156 0.000 2.364 343 Y HA 0.743 5.293 4.550 -0.000 0.000 0.340 343 Y C 0.341 176.331 175.900 0.149 0.000 0.975 343 Y CA -0.769 57.399 58.100 0.113 0.000 1.089 343 Y CB 2.000 40.495 38.460 0.058 0.000 1.192 343 Y HN 1.053 nan 8.280 nan 0.000 0.454 344 A N 4.830 127.802 122.820 0.253 0.000 2.253 344 A HA 0.685 5.005 4.320 0.000 0.000 0.316 344 A C -0.915 176.806 177.584 0.229 0.000 1.327 344 A CA -0.537 51.625 52.037 0.207 0.000 0.917 344 A CB -0.172 18.947 19.000 0.198 0.000 1.162 344 A HN 0.558 nan 8.150 nan 0.000 0.535 345 I N 3.708 124.395 120.570 0.196 0.000 2.321 345 I HA 0.234 4.404 4.170 0.000 0.000 0.291 345 I C 0.101 176.321 176.117 0.171 0.000 0.998 345 I CA -0.278 61.126 61.300 0.173 0.000 1.227 345 I CB 0.954 39.029 38.000 0.125 0.000 1.368 345 I HN 0.657 nan 8.210 nan 0.000 0.466 346 H N 8.657 127.789 119.070 0.103 0.000 2.489 346 H HA 0.325 4.881 4.556 0.000 0.000 0.322 346 H C -1.958 173.411 175.328 0.068 0.000 1.091 346 H CA -1.975 54.125 56.048 0.087 0.000 1.291 346 H CB 2.069 31.881 29.762 0.083 0.000 1.436 346 H HN 0.252 nan 8.280 nan 0.000 0.480 347 P HA -0.175 nan 4.420 nan 0.000 0.218 347 P C 1.045 178.490 177.300 0.242 0.000 1.146 347 P CA 1.465 64.693 63.100 0.213 0.000 0.813 347 P CB 0.282 32.044 31.700 0.104 0.000 0.778 348 V N -5.541 114.588 119.914 0.358 0.000 3.214 348 V HA 0.592 4.712 4.120 0.000 0.000 0.330 348 V C 0.597 176.660 176.094 -0.052 0.000 1.403 348 V CA -0.502 61.844 62.300 0.076 0.000 1.143 348 V CB -0.883 30.946 31.823 0.010 0.000 1.098 348 V HN -0.064 nan 8.190 nan 0.000 0.463 349 A N 0.671 123.493 122.820 0.003 0.000 2.407 349 A HA 0.718 5.038 4.320 0.000 0.000 0.248 349 A C 1.211 178.828 177.584 0.055 0.000 1.082 349 A CA 0.924 52.953 52.037 -0.013 0.000 0.785 349 A CB -0.366 18.666 19.000 0.054 0.000 1.020 349 A HN 2.170 nan 8.150 nan 0.000 0.489 350 G N 1.117 109.964 108.800 0.077 0.000 2.484 350 G HA2 -0.123 3.837 3.960 0.000 0.000 0.225 350 G HA3 -0.123 3.837 3.960 0.000 0.000 0.225 350 G C 0.119 175.120 174.900 0.168 0.000 1.250 350 G CA 0.102 45.339 45.100 0.229 0.000 0.926 350 G HN 0.958 nan 8.290 nan 0.000 0.581 351 R N 0.193 120.908 120.500 0.358 0.000 2.616 351 R HA 0.342 4.682 4.340 0.000 0.000 0.427 351 R C 0.603 176.849 176.300 -0.090 0.000 1.030 351 R CA 0.974 57.058 56.100 -0.027 0.000 1.133 351 R CB 0.025 30.270 30.300 -0.091 0.000 1.444 351 R HN 0.977 nan 8.270 nan 0.000 0.578 352 M N -2.135 117.430 119.600 -0.058 0.000 2.643 352 M HA 0.540 5.020 4.480 0.000 0.000 0.276 352 M C -3.017 173.276 176.300 -0.011 0.000 1.200 352 M CA -2.067 53.173 55.300 -0.101 0.000 0.863 352 M CB 2.276 34.745 32.600 -0.218 0.000 1.711 352 M HN -0.321 nan 8.290 nan 0.000 0.492 353 P HA 0.165 nan 4.420 nan 0.000 0.261 353 P C 0.805 178.136 177.300 0.052 0.000 1.183 353 P CA 1.615 64.729 63.100 0.024 0.000 0.761 353 P CB 0.278 31.982 31.700 0.008 0.000 0.785 354 G N 2.116 110.965 108.800 0.082 0.000 2.321 354 G HA2 -0.371 3.589 3.960 0.000 0.000 0.287 354 G HA3 -0.371 3.589 3.960 0.000 0.000 0.287 354 G C 0.965 175.949 174.900 0.140 0.000 1.018 354 G CA 0.775 45.932 45.100 0.095 0.000 0.855 354 G HN 0.789 nan 8.290 nan 0.000 0.507 355 H N -0.989 118.102 119.070 0.036 0.000 2.319 355 H HA -0.124 4.432 4.556 -0.000 0.000 0.297 355 H C 2.683 178.033 175.328 0.036 0.000 1.097 355 H CA 1.575 57.645 56.048 0.036 0.000 1.285 355 H CB 0.096 29.886 29.762 0.046 0.000 1.368 355 H HN 0.438 nan 8.280 nan 0.000 0.495 356 M N 0.616 120.284 119.600 0.112 0.000 2.159 356 M HA -0.133 4.347 4.480 0.000 0.000 0.263 356 M C 1.722 178.041 176.300 0.032 0.000 1.063 356 M CA 1.209 56.521 55.300 0.020 0.000 1.110 356 M CB -1.051 31.572 32.600 0.037 0.000 1.374 356 M HN 0.359 nan 8.290 nan 0.000 0.411 357 N N 0.247 118.984 118.700 0.063 0.000 2.120 357 N HA -0.104 4.636 4.740 0.000 0.000 0.188 357 N C 1.792 177.336 175.510 0.056 0.000 1.024 357 N CA 1.171 54.251 53.050 0.051 0.000 0.852 357 N CB -0.503 38.022 38.487 0.064 0.000 1.003 357 N HN 0.118 nan 8.380 nan 0.000 0.424 358 V N 1.048 121.009 119.914 0.079 0.000 2.295 358 V HA -0.165 3.955 4.120 0.000 0.000 0.246 358 V C 2.176 178.303 176.094 0.056 0.000 1.049 358 V CA 1.341 63.688 62.300 0.078 0.000 1.024 358 V CB -0.643 31.237 31.823 0.096 0.000 0.648 358 V HN 0.293 nan 8.190 nan 0.000 0.447 359 L N -0.705 120.549 121.223 0.051 0.000 2.046 359 L HA -0.176 4.164 4.340 0.000 0.000 0.208 359 L C 2.420 179.242 176.870 -0.079 0.000 1.077 359 L CA 1.531 56.363 54.840 -0.014 0.000 0.747 359 L CB -0.525 41.505 42.059 -0.050 0.000 0.896 359 L HN 0.307 nan 8.230 nan 0.000 0.432 360 L N -0.553 120.612 121.223 -0.096 0.000 2.141 360 L HA -0.155 4.185 4.340 0.000 0.000 0.209 360 L C 2.843 179.611 176.870 -0.170 0.000 1.094 360 L CA 0.920 55.650 54.840 -0.184 0.000 0.763 360 L CB -0.705 41.194 42.059 -0.266 0.000 0.908 360 L HN 0.241 nan 8.230 nan 0.000 0.437 361 A N 0.146 122.929 122.820 -0.063 0.000 1.898 361 A HA -0.196 4.124 4.320 0.000 0.000 0.216 361 A C 2.145 179.736 177.584 0.011 0.000 1.181 361 A CA 1.427 53.470 52.037 0.011 0.000 0.620 361 A CB -0.341 18.745 19.000 0.143 0.000 0.819 361 A HN 0.417 nan 8.150 nan 0.000 0.442 362 E N -0.250 119.963 120.200 0.023 0.000 2.150 362 E HA -0.067 4.283 4.350 0.000 0.000 0.193 362 E C 2.029 178.689 176.600 0.100 0.000 0.985 362 E CA 0.870 57.307 56.400 0.062 0.000 0.814 362 E CB -0.231 29.515 29.700 0.076 0.000 0.752 362 E HN 0.609 nan 8.360 nan 0.000 0.466 363 A N 1.054 123.893 122.820 0.032 0.000 2.206 363 A HA -0.101 4.219 4.320 0.000 0.000 0.211 363 A C 0.866 178.459 177.584 0.015 0.000 1.158 363 A CA 0.217 52.299 52.037 0.075 0.000 0.761 363 A CB -0.104 18.826 19.000 -0.117 0.000 0.801 363 A HN 0.286 nan 8.150 nan 0.000 0.473 364 N N -0.858 117.804 118.700 -0.064 0.000 2.780 364 N HA -0.134 4.606 4.740 0.000 0.000 0.248 364 N C -0.422 174.959 175.510 -0.215 0.000 1.102 364 N CA 0.782 53.760 53.050 -0.121 0.000 0.697 364 N CB -1.418 37.042 38.487 -0.045 0.000 1.028 364 N HN 0.185 nan 8.380 nan 0.000 0.554 365 V N 1.579 121.299 119.914 -0.323 0.000 2.637 365 V HA 0.149 4.269 4.120 0.000 0.000 0.296 365 V C -1.603 174.184 176.094 -0.512 0.000 1.046 365 V CA -0.649 61.420 62.300 -0.386 0.000 1.066 365 V CB 0.888 32.365 31.823 -0.576 0.000 0.968 365 V HN 0.118 nan 8.190 nan 0.000 0.483 366 P HA 0.028 nan 4.420 nan 0.000 0.262 366 P C -0.046 177.040 177.300 -0.357 0.000 1.199 366 P CA 0.225 63.156 63.100 -0.282 0.000 0.763 366 P CB 0.137 31.771 31.700 -0.110 0.000 0.790 367 Y N 2.143 122.365 120.300 -0.130 0.000 2.207 367 Y HA -0.245 4.305 4.550 0.000 0.000 0.287 367 Y C 1.983 177.740 175.900 -0.238 0.000 1.156 367 Y CA 1.938 59.933 58.100 -0.175 0.000 1.182 367 Y CB -0.935 37.445 38.460 -0.134 0.000 0.979 367 Y HN 0.426 nan 8.280 nan 0.000 0.521 368 D N -0.423 119.943 120.400 -0.056 0.000 2.392 368 D HA -0.125 4.515 4.640 0.000 0.000 0.228 368 D C 0.961 177.141 176.300 -0.200 0.000 1.003 368 D CA 0.823 54.752 54.000 -0.118 0.000 0.917 368 D CB -0.473 40.322 40.800 -0.008 0.000 0.890 368 D HN 0.460 nan 8.370 nan 0.000 0.532 369 E N -0.561 119.520 120.200 -0.199 0.000 2.490 369 E HA 0.141 4.491 4.350 0.000 0.000 0.209 369 E C -0.279 176.263 176.600 -0.097 0.000 0.971 369 E CA -0.077 56.315 56.400 -0.014 0.000 0.988 369 E CB 1.280 31.070 29.700 0.151 0.000 1.029 369 E HN 0.068 nan 8.360 nan 0.000 0.496 370 V N 2.029 121.703 119.914 -0.401 0.000 2.383 370 V HA 0.305 4.425 4.120 0.000 0.000 0.275 370 V C -0.612 175.150 176.094 -0.553 0.000 1.036 370 V CA -0.279 61.851 62.300 -0.284 0.000 0.889 370 V CB 0.265 31.958 31.823 -0.217 0.000 0.985 370 V HN 0.013 nan 8.190 nan 0.000 0.459 371 F N 1.822 121.809 119.950 0.063 0.000 2.546 371 F HA 0.570 5.097 4.527 0.000 0.000 0.320 371 F C 0.523 176.340 175.800 0.028 0.000 1.076 371 F CA -0.914 57.104 58.000 0.029 0.000 0.928 371 F CB 1.543 40.538 39.000 -0.008 0.000 1.189 371 F HN 0.340 nan 8.300 nan 0.000 0.465 372 E N 1.899 122.209 120.200 0.182 0.000 2.345 372 E HA 0.128 4.478 4.350 0.000 0.000 0.259 372 E C 1.189 177.844 176.600 0.093 0.000 1.117 372 E CA -0.306 56.158 56.400 0.106 0.000 0.913 372 E CB 1.166 30.904 29.700 0.062 0.000 1.057 372 E HN 0.762 nan 8.360 nan 0.000 0.432 373 L N 1.440 122.686 121.223 0.038 0.000 1.978 373 L HA -0.342 3.998 4.340 0.000 0.000 0.218 373 L C 2.072 178.951 176.870 0.016 0.000 1.075 373 L CA 2.014 56.862 54.840 0.013 0.000 0.767 373 L CB -0.133 41.862 42.059 -0.108 0.000 0.890 373 L HN 0.566 nan 8.230 nan 0.000 0.434 374 E N -0.005 120.196 120.200 0.002 0.000 2.055 374 E HA -0.267 4.083 4.350 0.000 0.000 0.209 374 E C 1.472 178.078 176.600 0.011 0.000 1.036 374 E CA 2.060 58.463 56.400 0.005 0.000 0.849 374 E CB -0.171 29.533 29.700 0.006 0.000 0.767 374 E HN 0.640 nan 8.360 nan 0.000 0.461 375 E N -0.126 120.093 120.200 0.031 0.000 2.320 375 E HA -0.022 4.328 4.350 0.000 0.000 0.189 375 E C 0.913 177.479 176.600 -0.057 0.000 1.100 375 E CA 0.168 56.577 56.400 0.015 0.000 1.009 375 E CB 0.620 30.367 29.700 0.078 0.000 1.145 375 E HN 0.283 nan 8.360 nan 0.000 0.454 376 I N 0.237 120.764 120.570 -0.072 0.000 4.866 376 I HA 0.012 4.182 4.170 0.000 0.000 0.325 376 I C 1.115 177.096 176.117 -0.226 0.000 1.240 376 I CA 0.052 61.228 61.300 -0.207 0.000 1.355 376 I CB 0.179 38.096 38.000 -0.138 0.000 1.395 376 I HN -0.037 nan 8.210 nan 0.000 0.479 377 N N 1.576 120.261 118.700 -0.025 0.000 2.137 377 N HA -0.168 4.572 4.740 0.000 0.000 0.190 377 N C 1.850 177.423 175.510 0.105 0.000 1.017 377 N CA 1.955 55.099 53.050 0.158 0.000 0.859 377 N CB -0.043 38.534 38.487 0.151 0.000 1.002 377 N HN 0.457 nan 8.380 nan 0.000 0.428 378 S N -0.787 114.911 115.700 -0.002 0.000 2.447 378 S HA -0.027 4.443 4.470 0.000 0.000 0.233 378 S C 1.980 176.551 174.600 -0.049 0.000 1.006 378 S CA 1.079 59.271 58.200 -0.012 0.000 0.957 378 S CB -0.150 63.029 63.200 -0.035 0.000 0.773 378 S HN 0.203 nan 8.310 nan 0.000 0.507 379 S N 0.001 115.611 115.700 -0.150 0.000 2.496 379 S HA 0.196 4.666 4.470 0.000 0.000 0.224 379 S C 1.243 175.747 174.600 -0.160 0.000 0.996 379 S CA -0.048 58.026 58.200 -0.210 0.000 0.927 379 S CB -0.681 62.303 63.200 -0.361 0.000 0.774 379 S HN 0.579 nan 8.310 nan 0.000 0.524 380 F N 2.606 122.523 119.950 -0.054 0.000 2.095 380 F HA -0.207 4.321 4.527 0.000 0.000 0.298 380 F C 2.662 178.443 175.800 -0.032 0.000 1.104 380 F CA 1.695 59.671 58.000 -0.039 0.000 1.232 380 F CB -0.466 38.519 39.000 -0.025 0.000 0.987 380 F HN 0.403 nan 8.300 nan 0.000 0.475 381 Q N -0.194 119.707 119.800 0.169 0.000 2.308 381 Q HA -0.213 4.127 4.340 0.000 0.000 0.209 381 Q C 1.311 177.340 176.000 0.048 0.000 0.985 381 Q CA 1.773 57.629 55.803 0.088 0.000 0.881 381 Q CB -1.055 27.717 28.738 0.058 0.000 0.917 381 Q HN 0.468 nan 8.270 nan 0.000 0.443 382 T N -3.045 111.525 114.554 0.026 0.000 3.176 382 T HA 0.640 4.990 4.350 0.000 0.000 0.263 382 T C 0.221 174.919 174.700 -0.005 0.000 1.021 382 T CA -0.156 61.944 62.100 -0.000 0.000 0.905 382 T CB 0.694 69.546 68.868 -0.026 0.000 1.057 382 T HN 0.357 nan 8.240 nan 0.000 0.558 383 A N 0.884 123.718 122.820 0.023 0.000 2.304 383 A HA 0.622 4.942 4.320 0.000 0.000 0.323 383 A C 0.558 178.162 177.584 0.034 0.000 1.195 383 A CA -0.693 51.355 52.037 0.019 0.000 0.826 383 A CB 0.891 19.913 19.000 0.038 0.000 1.184 383 A HN 0.198 nan 8.150 nan 0.000 0.496 384 D N 0.874 121.282 120.400 0.012 0.000 2.084 384 D HA -0.008 4.632 4.640 0.000 0.000 0.194 384 D C 0.491 176.806 176.300 0.025 0.000 0.990 384 D CA 1.753 55.761 54.000 0.013 0.000 0.826 384 D CB -0.164 40.633 40.800 -0.004 0.000 0.971 384 D HN 0.270 nan 8.370 nan 0.000 0.453 385 V N -0.102 119.827 119.914 0.025 0.000 2.735 385 V HA 0.684 4.804 4.120 0.000 0.000 0.310 385 V C -0.553 175.582 176.094 0.069 0.000 1.061 385 V CA -1.195 61.128 62.300 0.039 0.000 0.913 385 V CB 1.994 33.835 31.823 0.029 0.000 1.005 385 V HN 0.132 nan 8.190 nan 0.000 0.428 386 A N 3.892 126.750 122.820 0.064 0.000 2.399 386 A HA 0.649 4.969 4.320 0.000 0.000 0.327 386 A C -0.877 176.720 177.584 0.023 0.000 1.367 386 A CA -0.333 51.756 52.037 0.085 0.000 0.842 386 A CB 0.006 19.013 19.000 0.012 0.000 1.142 386 A HN 0.734 nan 8.150 nan 0.000 0.495 387 F N 4.276 124.169 119.950 -0.095 0.000 2.464 387 F HA 0.388 4.915 4.527 0.000 0.000 0.353 387 F C -0.105 175.608 175.800 -0.144 0.000 1.191 387 F CA -0.274 57.648 58.000 -0.130 0.000 1.147 387 F CB 0.635 39.570 39.000 -0.108 0.000 1.294 387 F HN 0.251 nan 8.300 nan 0.000 0.583 388 V N 8.823 128.422 119.914 -0.526 0.000 2.353 388 V HA 0.174 4.294 4.120 0.000 0.000 0.264 388 V C 0.262 176.046 176.094 -0.518 0.000 1.049 388 V CA -0.523 61.492 62.300 -0.475 0.000 0.896 388 V CB 0.860 32.263 31.823 -0.700 0.000 1.025 388 V HN 0.633 nan 8.190 nan 0.000 0.475 389 I N 4.884 125.220 120.570 -0.391 0.000 2.306 389 I HA 0.593 4.763 4.170 0.000 0.000 0.288 389 I C 1.145 177.188 176.117 -0.123 0.000 1.036 389 I CA 0.356 61.461 61.300 -0.325 0.000 1.221 389 I CB 0.536 38.392 38.000 -0.239 0.000 1.385 389 I HN 0.829 nan 8.210 nan 0.000 0.472 390 G N 4.765 113.514 108.800 -0.086 0.000 2.168 390 G HA2 -0.240 3.720 3.960 0.000 0.000 0.257 390 G HA3 -0.240 3.720 3.960 0.000 0.000 0.257 390 G C 0.167 175.092 174.900 0.041 0.000 0.997 390 G CA 0.307 45.390 45.100 -0.028 0.000 0.708 390 G HN 1.064 nan 8.290 nan 0.000 0.520 391 A N -1.088 121.779 122.820 0.077 0.000 2.330 391 A HA 0.891 5.211 4.320 0.000 0.000 0.329 391 A C 0.575 178.300 177.584 0.235 0.000 1.135 391 A CA 0.370 52.484 52.037 0.128 0.000 0.817 391 A CB 1.514 20.573 19.000 0.098 0.000 1.269 391 A HN 0.531 nan 8.150 nan 0.000 0.469 392 N N -1.053 117.771 118.700 0.205 0.000 3.005 392 N HA -0.063 4.677 4.740 0.000 0.000 0.323 392 N C 0.374 175.953 175.510 0.115 0.000 0.902 392 N CA 0.607 53.792 53.050 0.226 0.000 1.500 392 N CB -0.356 38.255 38.487 0.207 0.000 0.988 392 N HN 0.471 nan 8.380 nan 0.000 1.422 393 D N 1.411 121.854 120.400 0.071 0.000 2.190 393 D HA -0.106 4.534 4.640 0.000 0.000 0.200 393 D C 1.703 178.000 176.300 -0.004 0.000 0.992 393 D CA 1.652 55.666 54.000 0.024 0.000 0.854 393 D CB -0.189 40.628 40.800 0.029 0.000 0.936 393 D HN 0.394 nan 8.370 nan 0.000 0.462 394 V N -0.841 119.059 119.914 -0.023 0.000 3.541 394 V HA 0.025 4.145 4.120 0.000 0.000 0.272 394 V C 1.603 177.757 176.094 0.099 0.000 1.215 394 V CA 1.605 63.884 62.300 -0.035 0.000 1.176 394 V CB -0.967 30.798 31.823 -0.097 0.000 0.854 394 V HN 0.217 nan 8.190 nan 0.000 0.496 395 T N -4.719 109.882 114.554 0.079 0.000 2.986 395 T HA 0.193 4.543 4.350 0.000 0.000 0.264 395 T C 0.738 175.453 174.700 0.024 0.000 0.964 395 T CA -0.152 61.990 62.100 0.070 0.000 0.895 395 T CB -0.441 68.521 68.868 0.157 0.000 1.163 395 T HN 0.351 nan 8.240 nan 0.000 0.517 396 N N 3.636 122.331 118.700 -0.008 0.000 2.414 396 N HA 0.110 4.850 4.740 0.000 0.000 0.268 396 N C -1.904 173.587 175.510 -0.032 0.000 1.286 396 N CA -1.097 51.918 53.050 -0.059 0.000 0.896 396 N CB 1.605 40.053 38.487 -0.064 0.000 1.093 396 N HN 0.140 nan 8.380 nan 0.000 0.480 397 P HA -0.027 nan 4.420 nan 0.000 0.221 397 P C 0.644 177.949 177.300 0.007 0.000 1.150 397 P CA 0.784 63.875 63.100 -0.015 0.000 0.800 397 P CB 0.151 31.841 31.700 -0.015 0.000 0.787 398 A N 0.058 122.882 122.820 0.007 0.000 2.272 398 A HA -0.042 4.278 4.320 0.000 0.000 0.213 398 A C 2.007 179.646 177.584 0.092 0.000 1.183 398 A CA 1.551 53.616 52.037 0.047 0.000 0.719 398 A CB -1.337 17.677 19.000 0.023 0.000 0.771 398 A HN 0.226 nan 8.150 nan 0.000 0.484 399 A N -0.203 122.638 122.820 0.036 0.000 2.251 399 A HA 0.193 4.513 4.320 0.000 0.000 0.209 399 A C 1.312 178.792 177.584 -0.172 0.000 1.187 399 A CA 0.930 52.957 52.037 -0.017 0.000 0.823 399 A CB -0.123 18.860 19.000 -0.028 0.000 0.846 399 A HN 0.623 nan 8.150 nan 0.000 0.486 400 K N -1.431 118.935 120.400 -0.057 0.000 2.817 400 K HA 0.106 4.426 4.320 0.000 0.000 0.183 400 K C 0.113 176.785 176.600 0.121 0.000 1.145 400 K CA 0.705 56.935 56.287 -0.095 0.000 1.114 400 K CB -0.425 32.013 32.500 -0.103 0.000 0.767 400 K HN 0.197 nan 8.250 nan 0.000 0.453 401 T N -3.791 110.895 114.554 0.220 0.000 3.207 401 T HA 0.077 4.427 4.350 0.000 0.000 0.277 401 T C -0.400 174.387 174.700 0.146 0.000 0.865 401 T CA -0.091 62.106 62.100 0.163 0.000 0.857 401 T CB 0.222 69.138 68.868 0.081 0.000 1.240 401 T HN 0.080 nan 8.240 nan 0.000 0.618 402 D N 2.101 122.622 120.400 0.201 0.000 2.441 402 D HA 0.406 5.046 4.640 0.000 0.000 0.287 402 D C -2.253 174.022 176.300 -0.042 0.000 1.198 402 D CA -2.168 51.875 54.000 0.071 0.000 0.894 402 D CB 1.765 42.603 40.800 0.065 0.000 1.070 402 D HN -0.037 nan 8.370 nan 0.000 0.499 403 P HA -0.139 nan 4.420 nan 0.000 0.223 403 P C 1.048 178.059 177.300 -0.482 0.000 1.140 403 P CA 1.030 63.501 63.100 -1.049 0.000 0.783 403 P CB 0.237 31.484 31.700 -0.755 0.000 0.759 404 S N -3.779 111.795 115.700 -0.211 0.000 2.556 404 S HA 0.143 4.613 4.470 0.000 0.000 0.216 404 S C 0.934 175.515 174.600 -0.032 0.000 0.970 404 S CA -0.344 57.793 58.200 -0.104 0.000 0.912 404 S CB -0.446 62.709 63.200 -0.074 0.000 0.790 404 S HN -0.039 nan 8.310 nan 0.000 0.504 405 S N 3.171 118.878 115.700 0.012 0.000 2.537 405 S HA 0.371 4.841 4.470 0.000 0.000 0.275 405 S C -1.148 173.504 174.600 0.086 0.000 1.272 405 S CA -1.634 56.599 58.200 0.054 0.000 1.050 405 S CB 1.033 64.280 63.200 0.079 0.000 0.961 405 S HN 0.203 nan 8.310 nan 0.000 0.496 406 P HA -0.162 nan 4.420 nan 0.000 0.217 406 P C 1.255 178.608 177.300 0.088 0.000 1.148 406 P CA 1.375 64.511 63.100 0.061 0.000 0.828 406 P CB -0.329 31.391 31.700 0.033 0.000 0.783 407 I N -5.658 114.965 120.570 0.089 0.000 3.684 407 I HA 0.134 4.304 4.170 0.000 0.000 0.304 407 I C 0.960 177.133 176.117 0.093 0.000 1.278 407 I CA -0.653 60.696 61.300 0.081 0.000 1.272 407 I CB -1.088 36.945 38.000 0.055 0.000 1.029 407 I HN -0.278 nan 8.210 nan 0.000 0.458 408 Y N 3.244 123.556 120.300 0.019 0.000 2.712 408 Y HA 0.309 4.859 4.550 -0.000 0.000 0.333 408 Y C 1.475 177.391 175.900 0.026 0.000 1.225 408 Y CA 1.552 59.663 58.100 0.019 0.000 1.499 408 Y CB 0.584 39.052 38.460 0.013 0.000 1.288 408 Y HN 0.432 nan 8.280 nan 0.000 0.575 409 G N 4.373 112.809 108.800 -0.607 0.000 2.317 409 G HA2 -0.348 3.612 3.960 0.000 0.000 0.227 409 G HA3 -0.348 3.612 3.960 0.000 0.000 0.227 409 G C 0.434 175.241 174.900 -0.155 0.000 1.042 409 G CA 0.069 44.961 45.100 -0.348 0.000 0.623 409 G HN 0.847 nan 8.290 nan 0.000 0.509 410 M N 3.173 122.729 119.600 -0.074 0.000 2.252 410 M HA 0.443 4.923 4.480 0.000 0.000 0.348 410 M C -2.087 174.224 176.300 0.019 0.000 1.334 410 M CA -0.902 54.403 55.300 0.008 0.000 1.071 410 M CB 0.469 33.097 32.600 0.047 0.000 1.763 410 M HN 0.077 nan 8.290 nan 0.000 0.452 411 P HA 0.258 nan 4.420 nan 0.000 0.271 411 P C -1.000 176.385 177.300 0.142 0.000 1.216 411 P CA -0.137 62.981 63.100 0.030 0.000 0.776 411 P CB 0.409 32.089 31.700 -0.034 0.000 0.881 412 I N -1.385 119.237 120.570 0.088 0.000 3.264 412 I HA 0.524 4.695 4.170 0.000 0.000 0.315 412 I C -1.305 174.879 176.117 0.113 0.000 1.154 412 I CA -1.597 59.801 61.300 0.164 0.000 0.962 412 I CB 1.669 39.727 38.000 0.097 0.000 1.265 412 I HN -0.013 nan 8.210 nan 0.000 0.463 413 L N 1.985 123.292 121.223 0.139 0.000 2.275 413 L HA 0.334 4.674 4.340 0.000 0.000 0.288 413 L C -0.606 176.186 176.870 -0.131 0.000 1.046 413 L CA -0.485 54.419 54.840 0.108 0.000 0.805 413 L CB 0.742 42.918 42.059 0.194 0.000 1.193 413 L HN 0.515 nan 8.230 nan 0.000 0.426 414 D N 2.931 123.247 120.400 -0.141 0.000 2.767 414 D HA -0.011 4.629 4.640 0.000 0.000 0.231 414 D C 1.516 177.366 176.300 -0.750 0.000 1.105 414 D CA 0.101 53.952 54.000 -0.248 0.000 1.024 414 D CB 0.423 41.219 40.800 -0.006 0.000 1.123 414 D HN 0.427 nan 8.370 nan 0.000 0.470 415 V N -0.770 118.618 119.914 -0.876 0.000 2.626 415 V HA -0.225 3.895 4.120 0.000 0.000 0.252 415 V C 2.009 177.856 176.094 -0.411 0.000 1.067 415 V CA 1.322 63.052 62.300 -0.950 0.000 1.081 415 V CB -0.591 30.881 31.823 -0.586 0.000 0.686 415 V HN 0.340 nan 8.190 nan 0.000 0.468 416 E N 1.525 121.586 120.200 -0.233 0.000 2.110 416 E HA -0.280 4.070 4.350 0.000 0.000 0.193 416 E C 1.997 178.560 176.600 -0.063 0.000 0.988 416 E CA 1.538 57.884 56.400 -0.091 0.000 0.804 416 E CB -0.574 29.100 29.700 -0.043 0.000 0.745 416 E HN 0.619 nan 8.360 nan 0.000 0.458 417 K N 0.957 121.315 120.400 -0.071 0.000 2.519 417 K HA 0.036 4.356 4.320 0.000 0.000 0.196 417 K C 0.829 177.451 176.600 0.035 0.000 1.041 417 K CA 0.448 56.736 56.287 0.001 0.000 0.954 417 K CB -0.078 32.447 32.500 0.041 0.000 0.774 417 K HN 0.205 nan 8.250 nan 0.000 0.480 418 A N 0.440 123.270 122.820 0.016 0.000 2.313 418 A HA 0.410 4.730 4.320 0.000 0.000 0.261 418 A C 1.475 179.082 177.584 0.037 0.000 1.090 418 A CA 0.075 52.151 52.037 0.064 0.000 0.807 418 A CB 0.297 19.344 19.000 0.078 0.000 1.055 418 A HN 0.233 nan 8.150 nan 0.000 0.492 419 G N -0.162 108.664 108.800 0.043 0.000 2.639 419 G HA2 0.118 4.078 3.960 0.000 0.000 0.216 419 G HA3 0.118 4.078 3.960 0.000 0.000 0.216 419 G C 0.771 175.689 174.900 0.031 0.000 1.267 419 G CA 1.716 46.836 45.100 0.033 0.000 0.801 419 G HN 1.445 nan 8.290 nan 0.000 0.592 420 T N -2.763 111.809 114.554 0.030 0.000 2.887 420 T HA 0.630 4.980 4.350 0.000 0.000 0.288 420 T C -1.053 173.652 174.700 0.008 0.000 1.021 420 T CA -0.864 61.253 62.100 0.029 0.000 1.000 420 T CB 2.521 71.412 68.868 0.039 0.000 1.034 420 T HN 0.201 nan 8.240 nan 0.000 0.467 421 V N 2.858 122.770 119.914 -0.005 0.000 2.448 421 V HA 0.503 4.623 4.120 0.000 0.000 0.295 421 V C -0.916 175.117 176.094 -0.101 0.000 1.025 421 V CA -0.853 61.391 62.300 -0.093 0.000 0.859 421 V CB 1.227 32.988 31.823 -0.104 0.000 0.988 421 V HN 0.750 nan 8.190 nan 0.000 0.431 422 L N 5.443 126.555 121.223 -0.184 0.000 2.287 422 L HA 0.581 4.922 4.340 0.000 0.000 0.287 422 L C -0.642 175.993 176.870 -0.391 0.000 1.022 422 L CA -0.064 54.681 54.840 -0.158 0.000 0.814 422 L CB 1.053 43.110 42.059 -0.004 0.000 1.217 422 L HN 0.436 nan 8.230 nan 0.000 0.420 423 F N 4.333 124.138 119.950 -0.242 0.000 2.426 423 F HA 0.511 5.038 4.527 0.000 0.000 0.348 423 F C 0.289 175.856 175.800 -0.387 0.000 1.124 423 F CA -0.392 57.422 58.000 -0.309 0.000 1.008 423 F CB 1.251 40.053 39.000 -0.330 0.000 1.139 423 F HN 0.218 nan 8.300 nan 0.000 0.452 424 I N 5.874 126.318 120.570 -0.211 0.000 2.321 424 I HA 0.421 4.591 4.170 0.000 0.000 0.291 424 I C -0.618 175.428 176.117 -0.117 0.000 0.998 424 I CA -0.523 60.651 61.300 -0.209 0.000 1.227 424 I CB 1.271 39.107 38.000 -0.273 0.000 1.368 424 I HN 0.637 nan 8.210 nan 0.000 0.466 425 K N 4.686 125.032 120.400 -0.089 0.000 2.642 425 K HA 0.452 4.772 4.320 0.000 0.000 0.290 425 K C -0.534 176.110 176.600 0.073 0.000 1.006 425 K CA -0.957 55.316 56.287 -0.024 0.000 0.869 425 K CB 1.423 33.889 32.500 -0.056 0.000 1.499 425 K HN 0.304 nan 8.250 nan 0.000 0.403 426 R N 0.241 120.782 120.500 0.068 0.000 2.115 426 R HA 0.004 4.344 4.340 0.000 0.000 0.226 426 R C 0.700 177.048 176.300 0.080 0.000 1.100 426 R CA 1.800 57.950 56.100 0.084 0.000 0.980 426 R CB -0.059 30.258 30.300 0.027 0.000 0.875 426 R HN 0.799 nan 8.270 nan 0.000 0.445 427 S N -2.092 113.640 115.700 0.053 0.000 3.003 427 S HA 0.243 4.713 4.470 0.000 0.000 0.313 427 S C 0.180 174.733 174.600 -0.078 0.000 1.230 427 S CA -0.896 57.212 58.200 -0.153 0.000 0.977 427 S CB 0.691 63.797 63.200 -0.155 0.000 1.340 427 S HN -0.185 nan 8.310 nan 0.000 0.608 428 M N 1.340 120.838 119.600 -0.171 0.000 2.495 428 M HA 0.410 4.891 4.480 0.000 0.000 0.237 428 M C 0.994 177.286 176.300 -0.013 0.000 1.131 428 M CA -0.019 55.210 55.300 -0.118 0.000 1.032 428 M CB -1.309 31.224 32.600 -0.111 0.000 1.513 428 M HN 0.829 nan 8.290 nan 0.000 0.488 429 A N 1.597 124.408 122.820 -0.015 0.000 2.586 429 A HA 0.211 4.531 4.320 0.000 0.000 0.231 429 A C 0.948 178.576 177.584 0.073 0.000 1.055 429 A CA 0.242 52.294 52.037 0.026 0.000 0.756 429 A CB 0.006 19.017 19.000 0.019 0.000 0.988 429 A HN 0.557 nan 8.150 nan 0.000 0.509 430 S N 1.389 117.133 115.700 0.073 0.000 2.655 430 S HA 0.655 5.126 4.470 0.000 0.000 0.265 430 S C 0.725 175.379 174.600 0.090 0.000 1.240 430 S CA -0.268 57.983 58.200 0.086 0.000 0.986 430 S CB 0.958 64.187 63.200 0.049 0.000 0.985 430 S HN 1.407 nan 8.310 nan 0.000 0.562 431 G N -0.848 108.008 108.800 0.094 0.000 2.574 431 G HA2 0.336 4.296 3.960 0.000 0.000 0.248 431 G HA3 0.336 4.296 3.960 0.000 0.000 0.248 431 G C 0.256 175.223 174.900 0.112 0.000 1.422 431 G CA -0.492 44.681 45.100 0.123 0.000 1.051 431 G HN 0.788 nan 8.290 nan 0.000 0.560 432 Y N 0.780 121.075 120.300 -0.007 0.000 2.081 432 Y HA -0.176 4.374 4.550 0.000 0.000 0.280 432 Y C 2.912 178.796 175.900 -0.025 0.000 1.163 432 Y CA 2.727 60.802 58.100 -0.042 0.000 1.135 432 Y CB -0.458 37.953 38.460 -0.081 0.000 0.970 432 Y HN 0.324 nan 8.280 nan 0.000 0.498 433 A N -0.271 122.597 122.820 0.080 0.000 2.131 433 A HA 0.034 4.354 4.320 0.000 0.000 0.220 433 A C 2.154 179.700 177.584 -0.064 0.000 1.158 433 A CA 1.552 53.584 52.037 -0.009 0.000 0.665 433 A CB -1.671 17.365 19.000 0.060 0.000 0.795 433 A HN 1.153 nan 8.150 nan 0.000 0.460 434 G N -1.649 107.122 108.800 -0.049 0.000 2.189 434 G HA2 -0.228 3.732 3.960 0.000 0.000 0.267 434 G HA3 -0.228 3.732 3.960 0.000 0.000 0.267 434 G C 0.592 175.482 174.900 -0.015 0.000 0.975 434 G CA 1.141 46.216 45.100 -0.041 0.000 0.644 434 G HN 1.792 nan 8.290 nan 0.000 0.537 435 V N -3.544 116.366 119.914 -0.007 0.000 3.369 435 V HA 0.871 4.991 4.120 0.000 0.000 0.309 435 V C 0.517 176.606 176.094 -0.009 0.000 1.069 435 V CA -1.207 61.089 62.300 -0.005 0.000 1.042 435 V CB 1.795 33.615 31.823 -0.005 0.000 1.192 435 V HN 0.134 nan 8.190 nan 0.000 0.447 436 E N 1.769 121.960 120.200 -0.014 0.000 2.242 436 E HA 0.359 4.709 4.350 0.000 0.000 0.275 436 E C -1.055 175.459 176.600 -0.144 0.000 1.002 436 E CA -0.450 55.932 56.400 -0.030 0.000 0.841 436 E CB 1.438 31.163 29.700 0.042 0.000 1.109 436 E HN 0.774 nan 8.360 nan 0.000 0.394 437 N N 2.278 120.755 118.700 -0.373 0.000 2.469 437 N HA 0.004 4.744 4.740 0.000 0.000 0.253 437 N C 0.811 175.940 175.510 -0.635 0.000 0.970 437 N CA -0.019 52.624 53.050 -0.678 0.000 0.940 437 N CB 0.807 38.464 38.487 -1.383 0.000 1.128 437 N HN 0.517 nan 8.380 nan 0.000 0.503 438 E N 3.949 123.998 120.200 -0.251 0.000 2.160 438 E HA -0.168 4.182 4.350 0.000 0.000 0.195 438 E C 1.154 177.697 176.600 -0.095 0.000 0.991 438 E CA 0.833 57.229 56.400 -0.007 0.000 0.810 438 E CB -0.193 29.525 29.700 0.031 0.000 0.742 438 E HN 0.562 nan 8.360 nan 0.000 0.466 439 L N 0.115 121.180 121.223 -0.264 0.000 2.189 439 L HA -0.174 4.166 4.340 0.000 0.000 0.214 439 L C 2.057 178.866 176.870 -0.101 0.000 1.097 439 L CA 0.972 55.733 54.840 -0.131 0.000 0.764 439 L CB -0.582 41.455 42.059 -0.037 0.000 0.900 439 L HN 0.123 nan 8.230 nan 0.000 0.436 440 F N -1.137 118.506 119.950 -0.513 0.000 2.641 440 F HA -0.088 4.439 4.527 0.000 0.000 0.298 440 F C 1.637 177.024 175.800 -0.688 0.000 1.146 440 F CA 0.465 58.023 58.000 -0.737 0.000 1.464 440 F CB -0.878 37.479 39.000 -1.071 0.000 1.101 440 F HN 0.015 nan 8.300 nan 0.000 0.585 441 F N -1.022 119.024 119.950 0.159 0.000 2.724 441 F HA 0.239 4.765 4.527 -0.000 0.000 0.306 441 F C 1.329 177.194 175.800 0.107 0.000 1.100 441 F CA -0.792 57.294 58.000 0.143 0.000 1.255 441 F CB -0.320 38.741 39.000 0.101 0.000 1.072 441 F HN -0.352 nan 8.300 nan 0.000 0.589 442 R N 1.033 121.658 120.500 0.208 0.000 2.863 442 R HA 0.034 4.374 4.340 0.000 0.000 0.273 442 R C 0.955 177.336 176.300 0.135 0.000 1.057 442 R CA -0.123 56.068 56.100 0.151 0.000 1.191 442 R CB 0.270 30.637 30.300 0.112 0.000 1.104 442 R HN 0.088 nan 8.270 nan 0.000 0.519 443 N N 1.484 120.246 118.700 0.103 0.000 2.270 443 N HA -0.127 4.613 4.740 0.000 0.000 0.181 443 N C 0.854 176.411 175.510 0.078 0.000 1.016 443 N CA 1.019 54.121 53.050 0.087 0.000 0.870 443 N CB -0.148 38.379 38.487 0.067 0.000 0.979 443 N HN 0.558 nan 8.380 nan 0.000 0.431 444 N N 0.119 118.864 118.700 0.076 0.000 2.313 444 N HA -0.009 4.731 4.740 0.000 0.000 0.207 444 N C -0.627 174.930 175.510 0.078 0.000 1.141 444 N CA 0.104 53.194 53.050 0.066 0.000 0.830 444 N CB -0.081 38.438 38.487 0.053 0.000 1.008 444 N HN -0.197 nan 8.380 nan 0.000 0.481 445 T N 1.579 116.196 114.554 0.104 0.000 2.770 445 T HA 0.351 4.701 4.350 0.000 0.000 0.283 445 T C -0.539 174.227 174.700 0.110 0.000 0.988 445 T CA -0.583 61.602 62.100 0.140 0.000 0.957 445 T CB 1.530 70.526 68.868 0.214 0.000 0.930 445 T HN 0.197 nan 8.240 nan 0.000 0.443 446 M N 5.006 124.653 119.600 0.079 0.000 2.227 446 M HA 0.540 5.020 4.480 0.000 0.000 0.335 446 M C -1.133 175.133 176.300 -0.056 0.000 1.053 446 M CA -0.863 54.449 55.300 0.020 0.000 0.973 446 M CB 0.964 33.573 32.600 0.015 0.000 1.623 446 M HN 0.331 nan 8.290 nan 0.000 0.434 447 M N 6.111 125.596 119.600 -0.192 0.000 2.233 447 M HA 0.399 4.879 4.480 0.000 0.000 0.355 447 M C -1.097 174.845 176.300 -0.597 0.000 1.191 447 M CA -0.254 54.725 55.300 -0.535 0.000 1.101 447 M CB 0.782 32.785 32.600 -0.995 0.000 1.592 447 M HN 0.690 nan 8.290 nan 0.000 0.461 448 L N 4.485 125.381 121.223 -0.545 0.000 2.408 448 L HA 0.403 4.743 4.340 0.000 0.000 0.257 448 L C -0.973 175.705 176.870 -0.319 0.000 1.053 448 L CA -0.409 54.236 54.840 -0.326 0.000 0.922 448 L CB 0.185 42.158 42.059 -0.144 0.000 1.261 448 L HN 0.440 nan 8.230 nan 0.000 0.458 449 F N 1.848 121.774 119.950 -0.040 0.000 2.506 449 F HA 0.611 5.138 4.527 0.001 0.000 0.371 449 F C 1.167 176.949 175.800 -0.031 0.000 1.078 449 F CA -0.249 57.719 58.000 -0.052 0.000 1.195 449 F CB 0.922 39.895 39.000 -0.044 0.000 1.099 449 F HN 0.467 nan 8.300 nan 0.000 0.548 450 G N 2.502 111.393 108.800 0.151 0.000 2.336 450 G HA2 0.199 4.159 3.960 0.000 0.000 0.300 450 G HA3 0.199 4.159 3.960 0.000 0.000 0.300 450 G C -1.973 172.951 174.900 0.041 0.000 1.375 450 G CA -1.305 43.844 45.100 0.081 0.000 0.885 450 G HN 0.583 nan 8.290 nan 0.000 0.599 451 D N 0.132 120.548 120.400 0.027 0.000 2.425 451 D HA 0.503 5.143 4.640 0.000 0.000 0.247 451 D C 1.601 177.904 176.300 0.004 0.000 1.147 451 D CA 0.888 54.894 54.000 0.009 0.000 0.879 451 D CB 1.374 42.178 40.800 0.008 0.000 1.179 451 D HN 0.844 nan 8.370 nan 0.000 0.456 452 A N 4.678 127.488 122.820 -0.016 0.000 1.958 452 A HA -0.272 4.048 4.320 0.000 0.000 0.221 452 A C 2.007 179.599 177.584 0.013 0.000 1.178 452 A CA 1.803 53.831 52.037 -0.016 0.000 0.642 452 A CB -0.548 18.425 19.000 -0.046 0.000 0.816 452 A HN 0.732 nan 8.150 nan 0.000 0.453 453 K N -0.869 119.537 120.400 0.009 0.000 2.007 453 K HA -0.151 4.169 4.320 0.000 0.000 0.206 453 K C 2.087 178.709 176.600 0.036 0.000 1.047 453 K CA 1.560 57.862 56.287 0.025 0.000 0.937 453 K CB -0.146 32.366 32.500 0.019 0.000 0.718 453 K HN 0.219 nan 8.250 nan 0.000 0.438 454 K N 0.625 121.042 120.400 0.029 0.000 2.026 454 K HA -0.138 4.182 4.320 0.000 0.000 0.208 454 K C 1.956 178.581 176.600 0.042 0.000 1.048 454 K CA 1.650 57.957 56.287 0.033 0.000 0.929 454 K CB -0.291 32.226 32.500 0.028 0.000 0.713 454 K HN 0.125 nan 8.250 nan 0.000 0.439 455 M N 0.282 119.910 119.600 0.046 0.000 2.086 455 M HA -0.142 4.338 4.480 0.000 0.000 0.261 455 M C 1.692 178.044 176.300 0.086 0.000 1.067 455 M CA 1.888 57.224 55.300 0.059 0.000 1.116 455 M CB -0.722 31.907 32.600 0.048 0.000 1.348 455 M HN 0.117 nan 8.290 nan 0.000 0.407 456 T N 0.388 115.004 114.554 0.103 0.000 2.821 456 T HA -0.122 4.228 4.350 0.000 0.000 0.267 456 T C 1.601 176.343 174.700 0.069 0.000 1.046 456 T CA 1.726 63.903 62.100 0.128 0.000 1.139 456 T CB -0.297 68.658 68.868 0.145 0.000 0.871 456 T HN 0.541 nan 8.240 nan 0.000 0.454 457 E N 0.998 121.231 120.200 0.055 0.000 2.106 457 E HA -0.136 4.214 4.350 0.000 0.000 0.192 457 E C 2.442 179.062 176.600 0.032 0.000 0.984 457 E CA 0.865 57.289 56.400 0.039 0.000 0.806 457 E CB -0.100 29.621 29.700 0.036 0.000 0.750 457 E HN 0.567 nan 8.360 nan 0.000 0.458 458 Q N 0.362 120.186 119.800 0.038 0.000 2.123 458 Q HA -0.080 4.260 4.340 0.000 0.000 0.199 458 Q C 2.251 178.270 176.000 0.033 0.000 0.966 458 Q CA 0.866 56.690 55.803 0.035 0.000 0.845 458 Q CB 0.024 28.785 28.738 0.040 0.000 0.907 458 Q HN 0.324 nan 8.270 nan 0.000 0.439 459 I N 0.002 120.596 120.570 0.040 0.000 2.286 459 I HA -0.253 3.917 4.170 0.000 0.000 0.248 459 I C 2.078 178.192 176.117 -0.005 0.000 1.115 459 I CA 0.866 62.181 61.300 0.025 0.000 1.392 459 I CB -0.205 37.814 38.000 0.031 0.000 1.065 459 I HN 0.063 nan 8.210 nan 0.000 0.418 460 V N 0.195 120.105 119.914 -0.006 0.000 2.427 460 V HA -0.267 3.853 4.120 0.000 0.000 0.248 460 V C 2.402 178.493 176.094 -0.006 0.000 1.051 460 V CA 1.674 63.963 62.300 -0.017 0.000 1.048 460 V CB -0.547 31.270 31.823 -0.008 0.000 0.666 460 V HN 0.386 nan 8.190 nan 0.000 0.456 461 Q N 0.386 120.190 119.800 0.006 0.000 2.119 461 Q HA -0.057 4.284 4.340 0.000 0.000 0.201 461 Q C 2.135 178.141 176.000 0.010 0.000 0.972 461 Q CA 1.808 57.616 55.803 0.009 0.000 0.847 461 Q CB -0.513 28.234 28.738 0.014 0.000 0.903 461 Q HN 0.609 nan 8.270 nan 0.000 0.433 462 A N -0.291 122.538 122.820 0.015 0.000 1.969 462 A HA -0.097 4.223 4.320 0.000 0.000 0.218 462 A C 1.788 179.381 177.584 0.015 0.000 1.169 462 A CA 1.324 53.374 52.037 0.023 0.000 0.635 462 A CB -0.374 18.647 19.000 0.035 0.000 0.810 462 A HN 0.452 nan 8.150 nan 0.000 0.445 463 M N 0.390 119.988 119.600 -0.003 0.000 2.563 463 M HA 0.043 4.523 4.480 0.000 0.000 0.231 463 M C 0.165 176.454 176.300 -0.018 0.000 1.136 463 M CA -0.338 54.950 55.300 -0.019 0.000 1.026 463 M CB -0.373 32.201 32.600 -0.044 0.000 1.597 463 M HN 0.288 nan 8.290 nan 0.000 0.495 464 N N 0.000 118.695 118.700 -0.008 0.000 1.763 464 N HA 0.000 4.740 4.740 0.000 0.000 0.220 464 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 464 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 464 N HN 0.000 nan 8.380 nan 0.000 0.667