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 1pno_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 0.000 176.064 176.117 -0.088 0.000 1.063 288 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 288 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 289 E N 5.786 125.858 120.200 -0.214 0.000 2.185 289 E HA 0.727 5.077 4.350 0.000 0.000 0.261 289 E C 0.440 176.778 176.600 -0.437 0.000 0.879 289 E CA -0.414 55.838 56.400 -0.247 0.000 0.756 289 E CB 2.010 31.620 29.700 -0.150 0.000 1.152 289 E HN 0.862 nan 8.360 nan 0.000 0.416 290 G N 4.000 112.707 108.800 -0.155 0.000 2.550 290 G HA2 -0.381 3.579 3.960 0.000 0.000 0.277 290 G HA3 -0.381 3.579 3.960 0.000 0.000 0.277 290 G C 0.338 175.242 174.900 0.006 0.000 1.190 290 G CA 0.114 45.194 45.100 -0.034 0.000 0.971 290 G HN 0.619 nan 8.290 nan 0.000 0.559 291 R N 1.765 122.379 120.500 0.191 0.000 2.449 291 R HA 0.218 4.558 4.340 0.000 0.000 0.262 291 R C 0.763 177.352 176.300 0.482 0.000 1.006 291 R CA 0.653 56.914 56.100 0.268 0.000 1.104 291 R CB -0.156 30.227 30.300 0.139 0.000 1.206 291 R HN 0.771 nan 8.270 nan 0.000 0.538 292 H N -1.874 117.378 119.070 0.303 0.000 2.928 292 H HA 0.350 4.905 4.556 -0.000 0.000 0.371 292 H C -1.304 174.111 175.328 0.145 0.000 1.186 292 H CA -1.325 54.856 56.048 0.221 0.000 1.134 292 H CB 1.330 31.197 29.762 0.175 0.000 1.824 292 H HN -0.161 nan 8.280 nan 0.000 0.554 293 M N 2.146 121.869 119.600 0.205 0.000 2.157 293 M HA 0.557 5.037 4.480 0.000 0.000 0.354 293 M C -1.158 175.221 176.300 0.131 0.000 1.170 293 M CA -0.295 55.073 55.300 0.114 0.000 1.060 293 M CB 0.843 33.494 32.600 0.085 0.000 1.615 293 M HN 0.693 nan 8.290 nan 0.000 0.460 294 A N 4.697 127.590 122.820 0.122 0.000 2.399 294 A HA 0.726 5.046 4.320 0.000 0.000 0.327 294 A C 0.178 177.787 177.584 0.042 0.000 1.367 294 A CA -0.415 51.679 52.037 0.095 0.000 0.842 294 A CB -0.316 18.883 19.000 0.331 0.000 1.142 294 A HN 0.995 nan 8.150 nan 0.000 0.495 295 G N 1.001 109.793 108.800 -0.014 0.000 2.557 295 G HA2 0.519 4.480 3.960 0.000 0.000 0.292 295 G HA3 0.519 4.480 3.960 0.000 0.000 0.292 295 G C 0.406 175.313 174.900 0.011 0.000 1.237 295 G CA 0.348 45.451 45.100 0.006 0.000 0.978 295 G HN 1.222 nan 8.290 nan 0.000 0.498 296 S N -1.520 114.194 115.700 0.024 0.000 2.747 296 S HA 0.609 5.079 4.470 0.000 0.000 0.300 296 S C 1.542 176.167 174.600 0.042 0.000 1.121 296 S CA 0.219 58.439 58.200 0.033 0.000 0.995 296 S CB 1.508 64.727 63.200 0.031 0.000 1.113 296 S HN 1.256 nan 8.310 nan 0.000 0.547 297 A N 0.529 123.377 122.820 0.047 0.000 1.940 297 A HA -0.059 4.261 4.320 0.000 0.000 0.219 297 A C 1.876 179.496 177.584 0.059 0.000 1.176 297 A CA 1.889 53.960 52.037 0.058 0.000 0.631 297 A CB -1.232 17.800 19.000 0.052 0.000 0.814 297 A HN 0.881 nan 8.150 nan 0.000 0.446 298 E N 0.569 120.801 120.200 0.053 0.000 2.106 298 E HA -0.125 4.225 4.350 0.000 0.000 0.192 298 E C 1.496 178.153 176.600 0.095 0.000 0.984 298 E CA 1.302 57.741 56.400 0.065 0.000 0.806 298 E CB -0.247 29.479 29.700 0.043 0.000 0.750 298 E HN 0.586 nan 8.360 nan 0.000 0.458 299 D N 0.366 120.807 120.400 0.068 0.000 2.097 299 D HA -0.128 4.512 4.640 0.000 0.000 0.195 299 D C 1.864 178.241 176.300 0.129 0.000 0.989 299 D CA 1.582 55.630 54.000 0.080 0.000 0.827 299 D CB -0.462 40.362 40.800 0.040 0.000 0.966 299 D HN 0.216 nan 8.370 nan 0.000 0.456 300 A N 1.082 123.962 122.820 0.100 0.000 1.902 300 A HA -0.029 4.291 4.320 0.000 0.000 0.217 300 A C 2.318 179.945 177.584 0.071 0.000 1.181 300 A CA 2.298 54.398 52.037 0.104 0.000 0.623 300 A CB -0.816 18.265 19.000 0.136 0.000 0.818 300 A HN 0.234 nan 8.150 nan 0.000 0.443 301 A N -1.120 121.740 122.820 0.066 0.000 1.877 301 A HA -0.090 4.230 4.320 0.000 0.000 0.216 301 A C 2.087 179.697 177.584 0.044 0.000 1.186 301 A CA 1.686 53.738 52.037 0.025 0.000 0.620 301 A CB -0.801 18.221 19.000 0.037 0.000 0.822 301 A HN 0.691 nan 8.150 nan 0.000 0.443 302 F N 0.618 120.556 119.950 -0.020 0.000 2.134 302 F HA -0.157 4.370 4.527 0.000 0.000 0.299 302 F C 1.986 177.775 175.800 -0.019 0.000 1.097 302 F CA 1.750 59.739 58.000 -0.017 0.000 1.264 302 F CB -0.150 38.845 39.000 -0.008 0.000 1.001 302 F HN 0.189 nan 8.300 nan 0.000 0.479 303 I N -0.383 120.295 120.570 0.179 0.000 2.202 303 I HA -0.335 3.835 4.170 0.000 0.000 0.242 303 I C 2.366 178.454 176.117 -0.049 0.000 1.091 303 I CA 1.535 62.885 61.300 0.084 0.000 1.368 303 I CB -0.426 37.645 38.000 0.119 0.000 1.058 303 I HN 0.214 nan 8.210 nan 0.000 0.410 304 M N 0.629 120.191 119.600 -0.063 0.000 2.193 304 M HA -0.141 4.339 4.480 0.000 0.000 0.265 304 M C 2.244 178.456 176.300 -0.147 0.000 1.071 304 M CA 1.425 56.658 55.300 -0.112 0.000 1.140 304 M CB -0.285 32.218 32.600 -0.161 0.000 1.369 304 M HN 0.160 nan 8.290 nan 0.000 0.423 305 K N -0.510 119.790 120.400 -0.167 0.000 2.362 305 K HA -0.062 4.258 4.320 0.000 0.000 0.200 305 K C 0.781 177.257 176.600 -0.206 0.000 1.046 305 K CA 1.131 57.313 56.287 -0.174 0.000 0.952 305 K CB -0.233 32.171 32.500 -0.161 0.000 0.753 305 K HN 0.295 nan 8.250 nan 0.000 0.466 306 N N 0.625 119.167 118.700 -0.263 0.000 2.236 306 N HA 0.134 4.874 4.740 0.000 0.000 0.196 306 N C -0.147 175.267 175.510 -0.161 0.000 1.114 306 N CA 0.197 53.090 53.050 -0.261 0.000 0.859 306 N CB 0.941 39.170 38.487 -0.431 0.000 0.982 306 N HN 0.302 nan 8.380 nan 0.000 0.493 307 A N -0.102 122.640 122.820 -0.130 0.000 2.257 307 A HA 0.532 4.852 4.320 0.000 0.000 0.289 307 A C 1.046 178.581 177.584 -0.081 0.000 1.095 307 A CA -0.200 51.784 52.037 -0.087 0.000 0.836 307 A CB 0.681 19.637 19.000 -0.074 0.000 1.111 307 A HN 0.105 nan 8.150 nan 0.000 0.497 308 S N -0.982 114.680 115.700 -0.063 0.000 2.545 308 S HA 0.171 4.641 4.470 0.000 0.000 0.232 308 S C 0.638 175.201 174.600 -0.062 0.000 1.070 308 S CA 0.504 58.669 58.200 -0.059 0.000 0.923 308 S CB 0.084 63.256 63.200 -0.047 0.000 0.806 308 S HN 0.650 nan 8.310 nan 0.000 0.506 309 K N 1.638 122.001 120.400 -0.061 0.000 2.541 309 K HA 0.557 4.877 4.320 0.000 0.000 0.250 309 K C -1.958 174.599 176.600 -0.073 0.000 0.950 309 K CA -0.271 55.974 56.287 -0.070 0.000 0.805 309 K CB 1.758 34.217 32.500 -0.069 0.000 1.166 309 K HN -0.082 nan 8.250 nan 0.000 0.430 310 V N 5.985 125.843 119.914 -0.093 0.000 2.540 310 V HA 0.484 4.604 4.120 0.000 0.000 0.302 310 V C -0.405 175.617 176.094 -0.119 0.000 1.035 310 V CA -0.786 61.458 62.300 -0.093 0.000 0.873 310 V CB 1.732 33.478 31.823 -0.128 0.000 0.992 310 V HN 0.712 nan 8.190 nan 0.000 0.428 311 I N 5.619 126.139 120.570 -0.084 0.000 2.362 311 I HA 0.464 4.634 4.170 0.000 0.000 0.289 311 I C -0.454 175.653 176.117 -0.016 0.000 0.994 311 I CA -0.392 60.837 61.300 -0.117 0.000 1.158 311 I CB 1.710 39.563 38.000 -0.245 0.000 1.315 311 I HN 0.441 nan 8.210 nan 0.000 0.451 312 I N 6.941 127.452 120.570 -0.100 0.000 2.342 312 I HA 0.219 4.389 4.170 0.000 0.000 0.291 312 I C -0.317 175.864 176.117 0.107 0.000 1.010 312 I CA -0.531 60.769 61.300 -0.000 0.000 1.308 312 I CB 1.368 39.215 38.000 -0.256 0.000 1.400 312 I HN 0.209 nan 8.210 nan 0.000 0.488 313 V N 8.618 128.606 119.914 0.124 0.000 2.284 313 V HA 0.313 4.433 4.120 0.000 0.000 0.274 313 V C -2.172 173.972 176.094 0.083 0.000 1.023 313 V CA -1.482 60.899 62.300 0.134 0.000 0.808 313 V CB 0.985 32.873 31.823 0.110 0.000 1.035 313 V HN 0.586 nan 8.190 nan 0.000 0.445 314 P HA 0.577 nan 4.420 nan 0.000 0.286 314 P C -0.091 177.240 177.300 0.051 0.000 1.261 314 P CA 0.086 63.229 63.100 0.071 0.000 0.821 314 P CB 2.741 34.496 31.700 0.091 0.000 1.013 315 G N 0.555 109.367 108.800 0.021 0.000 2.975 315 G HA2 0.187 4.147 3.960 0.000 0.000 0.291 315 G HA3 0.187 4.147 3.960 0.000 0.000 0.291 315 G C -0.200 174.714 174.900 0.022 0.000 1.334 315 G CA -0.502 44.622 45.100 0.040 0.000 0.843 315 G HN 0.355 nan 8.290 nan 0.000 0.548 316 Y N 0.845 121.115 120.300 -0.050 0.000 2.102 316 Y HA -0.187 4.363 4.550 -0.000 0.000 0.280 316 Y C 2.604 178.486 175.900 -0.029 0.000 1.178 316 Y CA 2.926 60.999 58.100 -0.045 0.000 1.146 316 Y CB -0.585 37.887 38.460 0.019 0.000 0.968 316 Y HN 0.467 nan 8.280 nan 0.000 0.504 317 G N 0.158 108.864 108.800 -0.157 0.000 2.475 317 G HA2 -0.352 3.608 3.960 0.000 0.000 0.220 317 G HA3 -0.352 3.608 3.960 0.000 0.000 0.220 317 G C 1.790 176.564 174.900 -0.210 0.000 1.125 317 G CA 1.074 46.034 45.100 -0.233 0.000 0.755 317 G HN 0.551 nan 8.290 nan 0.000 0.565 318 M N 0.627 120.137 119.600 -0.149 0.000 2.175 318 M HA 0.116 4.596 4.480 0.000 0.000 0.264 318 M C 2.726 178.935 176.300 -0.151 0.000 1.063 318 M CA 1.548 56.778 55.300 -0.117 0.000 1.119 318 M CB -0.091 32.463 32.600 -0.076 0.000 1.377 318 M HN 0.277 nan 8.290 nan 0.000 0.415 319 A N -0.052 122.637 122.820 -0.218 0.000 1.873 319 A HA -0.098 4.222 4.320 0.000 0.000 0.215 319 A C 2.010 179.504 177.584 -0.150 0.000 1.186 319 A CA 1.756 53.686 52.037 -0.179 0.000 0.616 319 A CB -1.137 17.731 19.000 -0.220 0.000 0.823 319 A HN 0.396 nan 8.150 nan 0.000 0.442 320 V N -0.132 119.593 119.914 -0.316 0.000 2.324 320 V HA -0.282 3.838 4.120 0.000 0.000 0.250 320 V C 2.826 178.844 176.094 -0.128 0.000 1.060 320 V CA 2.137 64.277 62.300 -0.266 0.000 1.042 320 V CB -1.127 30.437 31.823 -0.431 0.000 0.650 320 V HN 0.610 nan 8.190 nan 0.000 0.450 321 A N -1.736 121.012 122.820 -0.120 0.000 2.218 321 A HA 0.041 4.361 4.320 0.000 0.000 0.209 321 A C 1.126 178.694 177.584 -0.026 0.000 1.168 321 A CA 0.370 52.373 52.037 -0.057 0.000 0.804 321 A CB -0.292 18.678 19.000 -0.049 0.000 0.834 321 A HN 0.681 nan 8.150 nan 0.000 0.482 322 Q N -2.284 117.495 119.800 -0.034 0.000 2.463 322 Q HA -0.257 4.084 4.340 0.000 0.000 0.299 322 Q C 0.784 176.782 176.000 -0.003 0.000 1.353 322 Q CA 0.300 56.099 55.803 -0.006 0.000 0.828 322 Q CB -2.062 26.700 28.738 0.040 0.000 1.157 322 Q HN 0.825 nan 8.270 nan 0.000 0.436 323 A N 0.570 123.371 122.820 -0.032 0.000 2.275 323 A HA -0.074 4.246 4.320 0.000 0.000 0.212 323 A C 2.069 179.630 177.584 -0.038 0.000 1.201 323 A CA 0.549 52.581 52.037 -0.009 0.000 0.843 323 A CB 0.040 19.043 19.000 0.004 0.000 0.873 323 A HN 0.562 nan 8.150 nan 0.000 0.492 324 Q N 0.230 119.943 119.800 -0.146 0.000 2.170 324 Q HA -0.238 4.102 4.340 0.000 0.000 0.203 324 Q C 1.136 176.993 176.000 -0.237 0.000 0.976 324 Q CA 1.804 57.477 55.803 -0.216 0.000 0.858 324 Q CB -0.786 27.754 28.738 -0.331 0.000 0.907 324 Q HN 0.776 nan 8.270 nan 0.000 0.433 325 H N 0.875 119.955 119.070 0.017 0.000 2.403 325 H HA 0.175 4.731 4.556 -0.000 0.000 0.298 325 H C 2.197 177.537 175.328 0.021 0.000 1.059 325 H CA 1.325 57.380 56.048 0.011 0.000 1.363 325 H CB -0.163 29.602 29.762 0.005 0.000 1.410 325 H HN 0.472 nan 8.280 nan 0.000 0.528 326 A N 1.391 124.283 122.820 0.120 0.000 1.930 326 A HA -0.103 4.217 4.320 0.000 0.000 0.217 326 A C 2.486 180.111 177.584 0.067 0.000 1.175 326 A CA 1.062 53.148 52.037 0.082 0.000 0.627 326 A CB -0.666 18.376 19.000 0.071 0.000 0.815 326 A HN 0.270 nan 8.150 nan 0.000 0.443 327 L N -0.254 121.014 121.223 0.075 0.000 2.046 327 L HA -0.110 4.230 4.340 0.000 0.000 0.208 327 L C 2.415 179.344 176.870 0.099 0.000 1.077 327 L CA 2.117 57.018 54.840 0.103 0.000 0.747 327 L CB -0.532 41.618 42.059 0.152 0.000 0.896 327 L HN 0.380 nan 8.230 nan 0.000 0.432 328 R N 0.116 120.674 120.500 0.095 0.000 2.092 328 R HA -0.153 4.187 4.340 0.000 0.000 0.231 328 R C 2.035 178.371 176.300 0.061 0.000 1.119 328 R CA 1.829 57.989 56.100 0.099 0.000 0.970 328 R CB -0.271 30.063 30.300 0.056 0.000 0.864 328 R HN 0.591 nan 8.270 nan 0.000 0.440 329 E N 0.190 120.419 120.200 0.048 0.000 2.110 329 E HA -0.211 4.139 4.350 0.000 0.000 0.193 329 E C 2.019 178.615 176.600 -0.007 0.000 0.988 329 E CA 1.375 57.789 56.400 0.023 0.000 0.804 329 E CB -0.206 29.509 29.700 0.026 0.000 0.745 329 E HN 0.305 nan 8.360 nan 0.000 0.458 330 M N 0.699 120.286 119.600 -0.022 0.000 2.117 330 M HA -0.152 4.328 4.480 0.000 0.000 0.262 330 M C 2.293 178.529 176.300 -0.106 0.000 1.065 330 M CA 1.621 56.871 55.300 -0.085 0.000 1.114 330 M CB -0.057 32.457 32.600 -0.144 0.000 1.361 330 M HN 0.137 nan 8.290 nan 0.000 0.408 331 A N 0.239 123.017 122.820 -0.070 0.000 1.933 331 A HA -0.192 4.128 4.320 0.000 0.000 0.218 331 A C 1.615 179.175 177.584 -0.040 0.000 1.175 331 A CA 2.065 54.060 52.037 -0.070 0.000 0.628 331 A CB -0.832 18.184 19.000 0.027 0.000 0.814 331 A HN 0.541 nan 8.150 nan 0.000 0.444 332 D N -0.333 120.058 120.400 -0.015 0.000 2.117 332 D HA -0.090 4.550 4.640 0.000 0.000 0.198 332 D C 2.062 178.342 176.300 -0.032 0.000 0.982 332 D CA 1.344 55.335 54.000 -0.015 0.000 0.828 332 D CB -0.349 40.449 40.800 -0.004 0.000 0.967 332 D HN 0.214 nan 8.370 nan 0.000 0.464 333 V N 0.815 120.703 119.914 -0.043 0.000 2.358 333 V HA -0.199 3.921 4.120 0.000 0.000 0.246 333 V C 2.431 178.485 176.094 -0.066 0.000 1.047 333 V CA 0.940 63.210 62.300 -0.051 0.000 1.035 333 V CB -0.291 31.499 31.823 -0.055 0.000 0.658 333 V HN 0.137 nan 8.190 nan 0.000 0.452 334 L N 0.020 121.190 121.223 -0.088 0.000 1.994 334 L HA -0.158 4.182 4.340 0.000 0.000 0.208 334 L C 2.394 179.216 176.870 -0.080 0.000 1.071 334 L CA 1.877 56.655 54.840 -0.104 0.000 0.745 334 L CB -0.978 40.995 42.059 -0.143 0.000 0.892 334 L HN 0.277 nan 8.230 nan 0.000 0.431 335 K N -0.839 119.522 120.400 -0.064 0.000 2.209 335 K HA -0.207 4.113 4.320 0.000 0.000 0.204 335 K C 2.103 178.679 176.600 -0.039 0.000 1.048 335 K CA 1.030 57.290 56.287 -0.046 0.000 0.940 335 K CB -0.105 32.378 32.500 -0.028 0.000 0.729 335 K HN 0.214 nan 8.250 nan 0.000 0.451 336 K N 0.914 121.290 120.400 -0.039 0.000 2.217 336 K HA -0.092 4.228 4.320 0.000 0.000 0.202 336 K C 1.161 177.737 176.600 -0.040 0.000 1.051 336 K CA 0.854 57.121 56.287 -0.034 0.000 0.952 336 K CB 0.319 32.801 32.500 -0.031 0.000 0.736 336 K HN 0.035 nan 8.250 nan 0.000 0.453 337 E N -0.495 119.674 120.200 -0.052 0.000 2.494 337 E HA 0.007 4.357 4.350 0.000 0.000 0.193 337 E C 0.873 177.439 176.600 -0.057 0.000 1.074 337 E CA 0.597 56.962 56.400 -0.058 0.000 0.867 337 E CB 0.580 30.235 29.700 -0.076 0.000 0.924 337 E HN 0.535 nan 8.360 nan 0.000 0.502 338 G N 0.775 109.545 108.800 -0.050 0.000 2.159 338 G HA2 -0.293 3.667 3.960 0.000 0.000 0.256 338 G HA3 -0.293 3.667 3.960 0.000 0.000 0.256 338 G C 0.512 175.381 174.900 -0.052 0.000 0.977 338 G CA 0.390 45.463 45.100 -0.045 0.000 0.652 338 G HN 0.195 nan 8.290 nan 0.000 0.531 339 V N 0.844 120.720 119.914 -0.064 0.000 2.686 339 V HA 0.355 4.475 4.120 0.000 0.000 0.295 339 V C 0.905 176.960 176.094 -0.065 0.000 1.055 339 V CA -0.079 62.177 62.300 -0.073 0.000 1.050 339 V CB 1.743 33.509 31.823 -0.095 0.000 0.984 339 V HN 0.423 nan 8.190 nan 0.000 0.482 340 E N 3.384 123.545 120.200 -0.064 0.000 2.180 340 E HA 0.411 4.761 4.350 0.000 0.000 0.283 340 E C -1.320 175.237 176.600 -0.072 0.000 1.061 340 E CA -0.320 56.047 56.400 -0.055 0.000 0.861 340 E CB 1.162 30.830 29.700 -0.053 0.000 1.056 340 E HN 0.519 nan 8.360 nan 0.000 0.407 341 V N 4.027 123.905 119.914 -0.060 0.000 2.555 341 V HA 0.457 4.577 4.120 0.000 0.000 0.302 341 V C -0.227 175.844 176.094 -0.039 0.000 1.038 341 V CA -0.545 61.696 62.300 -0.099 0.000 0.887 341 V CB 1.638 33.382 31.823 -0.133 0.000 0.991 341 V HN 0.792 nan 8.190 nan 0.000 0.434 342 S N 3.466 119.112 115.700 -0.090 0.000 2.607 342 S HA 0.829 5.299 4.470 0.000 0.000 0.273 342 S C -1.732 172.847 174.600 -0.034 0.000 1.148 342 S CA -0.810 57.452 58.200 0.103 0.000 0.833 342 S CB 1.825 65.136 63.200 0.186 0.000 1.130 342 S HN 0.395 nan 8.310 nan 0.000 0.470 343 Y N 0.146 120.532 120.300 0.144 0.000 2.393 343 Y HA 0.736 5.286 4.550 -0.000 0.000 0.341 343 Y C 0.290 176.279 175.900 0.149 0.000 0.988 343 Y CA -0.775 57.389 58.100 0.106 0.000 1.078 343 Y CB 2.061 40.554 38.460 0.055 0.000 1.203 343 Y HN 1.046 nan 8.280 nan 0.000 0.453 344 A N 4.714 127.690 122.820 0.260 0.000 2.258 344 A HA 0.712 5.032 4.320 0.000 0.000 0.316 344 A C -0.989 176.740 177.584 0.241 0.000 1.279 344 A CA -0.543 51.635 52.037 0.235 0.000 0.876 344 A CB -0.036 19.119 19.000 0.259 0.000 1.170 344 A HN 0.559 nan 8.150 nan 0.000 0.520 345 I N 3.605 124.300 120.570 0.208 0.000 2.339 345 I HA 0.237 4.408 4.170 0.000 0.000 0.290 345 I C -0.021 176.201 176.117 0.175 0.000 0.994 345 I CA -0.298 61.110 61.300 0.179 0.000 1.191 345 I CB 1.086 39.166 38.000 0.133 0.000 1.343 345 I HN 0.660 nan 8.210 nan 0.000 0.458 346 H N 9.133 128.264 119.070 0.102 0.000 2.517 346 H HA 0.319 4.876 4.556 0.000 0.000 0.317 346 H C -1.748 173.618 175.328 0.064 0.000 1.080 346 H CA -2.019 54.077 56.048 0.081 0.000 1.301 346 H CB 2.057 31.861 29.762 0.071 0.000 1.425 346 H HN 0.298 nan 8.280 nan 0.000 0.471 347 P HA -0.176 nan 4.420 nan 0.000 0.218 347 P C 1.026 178.459 177.300 0.221 0.000 1.146 347 P CA 1.297 64.527 63.100 0.216 0.000 0.813 347 P CB 0.270 32.043 31.700 0.121 0.000 0.778 348 V N -4.546 115.551 119.914 0.304 0.000 3.376 348 V HA 0.578 4.698 4.120 0.000 0.000 0.313 348 V C 0.890 176.937 176.094 -0.079 0.000 1.393 348 V CA -0.429 61.889 62.300 0.029 0.000 1.125 348 V CB -0.916 30.873 31.823 -0.057 0.000 1.037 348 V HN 0.020 nan 8.190 nan 0.000 0.440 349 A N 0.729 123.543 122.820 -0.010 0.000 2.445 349 A HA 0.663 4.983 4.320 0.000 0.000 0.242 349 A C 1.229 178.843 177.584 0.050 0.000 1.075 349 A CA 0.944 52.975 52.037 -0.009 0.000 0.777 349 A CB -0.538 18.500 19.000 0.064 0.000 1.013 349 A HN 2.166 nan 8.150 nan 0.000 0.493 350 G N 0.943 109.787 108.800 0.074 0.000 2.527 350 G HA2 -0.122 3.838 3.960 0.000 0.000 0.227 350 G HA3 -0.122 3.838 3.960 0.000 0.000 0.227 350 G C 0.120 175.115 174.900 0.159 0.000 1.291 350 G CA 0.130 45.363 45.100 0.221 0.000 0.904 350 G HN 0.966 nan 8.290 nan 0.000 0.577 351 R N 0.069 120.772 120.500 0.338 0.000 2.616 351 R HA 0.338 4.678 4.340 0.000 0.000 0.427 351 R C 0.634 176.885 176.300 -0.081 0.000 1.030 351 R CA 0.978 57.066 56.100 -0.021 0.000 1.133 351 R CB -0.071 30.183 30.300 -0.076 0.000 1.444 351 R HN 0.951 nan 8.270 nan 0.000 0.578 352 M N -2.134 117.434 119.600 -0.054 0.000 2.603 352 M HA 0.573 5.053 4.480 0.000 0.000 0.275 352 M C -2.986 173.305 176.300 -0.014 0.000 1.226 352 M CA -2.090 53.151 55.300 -0.097 0.000 0.870 352 M CB 2.341 34.815 32.600 -0.210 0.000 1.716 352 M HN -0.322 nan 8.290 nan 0.000 0.482 353 P HA 0.196 nan 4.420 nan 0.000 0.264 353 P C 0.758 178.087 177.300 0.048 0.000 1.193 353 P CA 1.463 64.574 63.100 0.019 0.000 0.763 353 P CB 0.378 32.081 31.700 0.005 0.000 0.810 354 G N 1.924 110.770 108.800 0.078 0.000 2.321 354 G HA2 -0.370 3.590 3.960 0.000 0.000 0.287 354 G HA3 -0.370 3.590 3.960 0.000 0.000 0.287 354 G C 0.969 175.953 174.900 0.141 0.000 1.018 354 G CA 0.769 45.926 45.100 0.094 0.000 0.855 354 G HN 0.788 nan 8.290 nan 0.000 0.507 355 H N -0.979 118.112 119.070 0.035 0.000 2.319 355 H HA -0.116 4.440 4.556 -0.000 0.000 0.297 355 H C 2.694 178.045 175.328 0.038 0.000 1.097 355 H CA 1.573 57.644 56.048 0.038 0.000 1.285 355 H CB 0.092 29.883 29.762 0.047 0.000 1.368 355 H HN 0.435 nan 8.280 nan 0.000 0.495 356 M N 0.605 120.269 119.600 0.107 0.000 2.229 356 M HA -0.129 4.351 4.480 0.000 0.000 0.264 356 M C 1.713 178.033 176.300 0.033 0.000 1.063 356 M CA 1.203 56.513 55.300 0.016 0.000 1.114 356 M CB -1.054 31.566 32.600 0.033 0.000 1.387 356 M HN 0.360 nan 8.290 nan 0.000 0.420 357 N N 0.265 119.005 118.700 0.066 0.000 2.120 357 N HA -0.106 4.634 4.740 0.000 0.000 0.188 357 N C 1.790 177.337 175.510 0.061 0.000 1.024 357 N CA 1.144 54.228 53.050 0.057 0.000 0.852 357 N CB -0.493 38.037 38.487 0.072 0.000 1.003 357 N HN 0.108 nan 8.380 nan 0.000 0.424 358 V N 1.071 121.036 119.914 0.084 0.000 2.295 358 V HA -0.165 3.955 4.120 0.000 0.000 0.246 358 V C 2.142 178.271 176.094 0.058 0.000 1.049 358 V CA 1.358 63.709 62.300 0.083 0.000 1.024 358 V CB -0.608 31.277 31.823 0.105 0.000 0.648 358 V HN 0.305 nan 8.190 nan 0.000 0.447 359 L N -0.731 120.524 121.223 0.052 0.000 2.093 359 L HA -0.153 4.188 4.340 0.000 0.000 0.208 359 L C 2.369 179.185 176.870 -0.091 0.000 1.085 359 L CA 1.429 56.259 54.840 -0.016 0.000 0.755 359 L CB -0.515 41.515 42.059 -0.049 0.000 0.904 359 L HN 0.314 nan 8.230 nan 0.000 0.435 360 L N -0.540 120.619 121.223 -0.107 0.000 2.217 360 L HA -0.103 4.237 4.340 0.000 0.000 0.211 360 L C 2.836 179.587 176.870 -0.199 0.000 1.107 360 L CA 0.774 55.491 54.840 -0.205 0.000 0.783 360 L CB -0.678 41.206 42.059 -0.293 0.000 0.919 360 L HN 0.218 nan 8.230 nan 0.000 0.442 361 A N 0.254 123.024 122.820 -0.084 0.000 1.898 361 A HA -0.186 4.134 4.320 0.000 0.000 0.216 361 A C 2.147 179.729 177.584 -0.002 0.000 1.181 361 A CA 1.329 53.360 52.037 -0.010 0.000 0.620 361 A CB -0.330 18.760 19.000 0.150 0.000 0.819 361 A HN 0.403 nan 8.150 nan 0.000 0.442 362 E N -0.237 119.972 120.200 0.015 0.000 2.153 362 E HA -0.099 4.251 4.350 0.000 0.000 0.194 362 E C 2.006 178.665 176.600 0.099 0.000 0.988 362 E CA 0.917 57.353 56.400 0.059 0.000 0.811 362 E CB -0.232 29.513 29.700 0.075 0.000 0.746 362 E HN 0.609 nan 8.360 nan 0.000 0.466 363 A N 0.989 123.818 122.820 0.015 0.000 2.206 363 A HA -0.081 4.239 4.320 0.000 0.000 0.211 363 A C 0.826 178.413 177.584 0.006 0.000 1.158 363 A CA 0.128 52.200 52.037 0.058 0.000 0.761 363 A CB -0.055 18.852 19.000 -0.155 0.000 0.801 363 A HN 0.275 nan 8.150 nan 0.000 0.473 364 N N -0.786 117.872 118.700 -0.070 0.000 2.780 364 N HA -0.133 4.607 4.740 0.000 0.000 0.248 364 N C -0.448 174.931 175.510 -0.219 0.000 1.102 364 N CA 0.772 53.748 53.050 -0.123 0.000 0.697 364 N CB -1.411 37.050 38.487 -0.044 0.000 1.028 364 N HN 0.180 nan 8.380 nan 0.000 0.554 365 V N 1.664 121.377 119.914 -0.335 0.000 2.572 365 V HA 0.148 4.268 4.120 0.000 0.000 0.291 365 V C -1.590 174.191 176.094 -0.520 0.000 1.039 365 V CA -0.646 61.414 62.300 -0.401 0.000 1.055 365 V CB 0.881 32.342 31.823 -0.604 0.000 0.969 365 V HN 0.123 nan 8.190 nan 0.000 0.482 366 P HA 0.011 nan 4.420 nan 0.000 0.261 366 P C -0.078 177.009 177.300 -0.355 0.000 1.183 366 P CA 0.280 63.216 63.100 -0.274 0.000 0.761 366 P CB 0.159 31.794 31.700 -0.108 0.000 0.785 367 Y N 1.871 122.091 120.300 -0.134 0.000 2.333 367 Y HA -0.198 4.352 4.550 0.000 0.000 0.290 367 Y C 1.959 177.712 175.900 -0.244 0.000 1.144 367 Y CA 1.666 59.658 58.100 -0.180 0.000 1.228 367 Y CB -0.790 37.587 38.460 -0.139 0.000 0.985 367 Y HN 0.416 nan 8.280 nan 0.000 0.542 368 D N -0.375 119.988 120.400 -0.063 0.000 2.378 368 D HA -0.117 4.523 4.640 0.000 0.000 0.227 368 D C 0.890 177.077 176.300 -0.189 0.000 1.012 368 D CA 0.742 54.670 54.000 -0.120 0.000 0.905 368 D CB -0.422 40.371 40.800 -0.012 0.000 0.895 368 D HN 0.445 nan 8.370 nan 0.000 0.532 369 E N -0.531 119.556 120.200 -0.187 0.000 2.490 369 E HA 0.150 4.500 4.350 0.000 0.000 0.209 369 E C -0.289 176.272 176.600 -0.065 0.000 0.971 369 E CA -0.079 56.322 56.400 0.001 0.000 0.988 369 E CB 1.401 31.193 29.700 0.153 0.000 1.029 369 E HN 0.059 nan 8.360 nan 0.000 0.496 370 V N 1.960 121.639 119.914 -0.392 0.000 2.370 370 V HA 0.327 4.447 4.120 0.000 0.000 0.279 370 V C -0.679 175.096 176.094 -0.530 0.000 1.029 370 V CA -0.332 61.806 62.300 -0.270 0.000 0.870 370 V CB 0.387 32.081 31.823 -0.215 0.000 0.984 370 V HN 0.019 nan 8.190 nan 0.000 0.451 371 F N 1.867 121.862 119.950 0.075 0.000 2.551 371 F HA 0.566 5.093 4.527 -0.000 0.000 0.316 371 F C 0.473 176.301 175.800 0.046 0.000 1.089 371 F CA -0.933 57.094 58.000 0.045 0.000 0.915 371 F CB 1.580 40.588 39.000 0.013 0.000 1.186 371 F HN 0.336 nan 8.300 nan 0.000 0.456 372 E N 2.155 122.478 120.200 0.205 0.000 2.349 372 E HA 0.114 4.464 4.350 0.000 0.000 0.262 372 E C 1.245 177.912 176.600 0.113 0.000 1.088 372 E CA -0.296 56.179 56.400 0.124 0.000 0.899 372 E CB 1.157 30.902 29.700 0.076 0.000 1.044 372 E HN 0.785 nan 8.360 nan 0.000 0.420 373 L N 1.376 122.630 121.223 0.052 0.000 2.034 373 L HA -0.346 3.994 4.340 0.000 0.000 0.217 373 L C 2.075 178.962 176.870 0.028 0.000 1.077 373 L CA 1.972 56.825 54.840 0.022 0.000 0.769 373 L CB -0.073 41.905 42.059 -0.136 0.000 0.890 373 L HN 0.531 nan 8.230 nan 0.000 0.435 374 E N 0.185 120.391 120.200 0.010 0.000 2.048 374 E HA -0.263 4.087 4.350 0.000 0.000 0.202 374 E C 1.798 178.412 176.600 0.024 0.000 1.021 374 E CA 2.063 58.471 56.400 0.013 0.000 0.825 374 E CB -0.124 29.584 29.700 0.013 0.000 0.756 374 E HN 0.687 nan 8.360 nan 0.000 0.454 375 E N -0.408 119.820 120.200 0.045 0.000 2.437 375 E HA -0.028 4.322 4.350 0.000 0.000 0.189 375 E C 1.280 177.848 176.600 -0.052 0.000 1.054 375 E CA 0.109 56.523 56.400 0.024 0.000 0.874 375 E CB 0.533 30.281 29.700 0.081 0.000 1.011 375 E HN 0.283 nan 8.360 nan 0.000 0.474 376 I N 0.830 121.380 120.570 -0.033 0.000 4.312 376 I HA 0.041 4.211 4.170 0.000 0.000 0.324 376 I C 1.222 177.267 176.117 -0.119 0.000 1.298 376 I CA 0.113 61.321 61.300 -0.152 0.000 1.231 376 I CB -0.021 37.938 38.000 -0.069 0.000 1.152 376 I HN -0.077 nan 8.210 nan 0.000 0.421 377 N N 1.528 120.270 118.700 0.070 0.000 2.061 377 N HA -0.172 4.568 4.740 0.000 0.000 0.193 377 N C 1.813 177.434 175.510 0.185 0.000 1.030 377 N CA 1.962 55.161 53.050 0.248 0.000 0.856 377 N CB -0.186 38.399 38.487 0.164 0.000 1.023 377 N HN 0.392 nan 8.380 nan 0.000 0.424 378 S N -1.146 114.582 115.700 0.046 0.000 2.595 378 S HA 0.039 4.509 4.470 0.000 0.000 0.235 378 S C 1.723 176.306 174.600 -0.027 0.000 0.974 378 S CA 0.703 58.915 58.200 0.019 0.000 0.942 378 S CB 0.026 63.220 63.200 -0.011 0.000 0.766 378 S HN 0.181 nan 8.310 nan 0.000 0.536 379 S N -0.257 115.383 115.700 -0.101 0.000 2.492 379 S HA 0.287 4.757 4.470 0.000 0.000 0.218 379 S C 1.046 175.537 174.600 -0.182 0.000 1.016 379 S CA -0.380 57.699 58.200 -0.202 0.000 0.916 379 S CB -0.503 62.478 63.200 -0.364 0.000 0.791 379 S HN 0.556 nan 8.310 nan 0.000 0.513 380 F N 2.988 122.904 119.950 -0.057 0.000 2.171 380 F HA -0.139 4.388 4.527 0.000 0.000 0.300 380 F C 2.614 178.393 175.800 -0.035 0.000 1.090 380 F CA 1.567 59.541 58.000 -0.043 0.000 1.293 380 F CB -0.401 38.580 39.000 -0.031 0.000 1.013 380 F HN 0.407 nan 8.300 nan 0.000 0.486 381 Q N -0.159 119.729 119.800 0.147 0.000 2.297 381 Q HA -0.193 4.147 4.340 0.000 0.000 0.208 381 Q C 1.474 177.496 176.000 0.036 0.000 0.981 381 Q CA 1.810 57.659 55.803 0.077 0.000 0.876 381 Q CB -1.078 27.690 28.738 0.049 0.000 0.921 381 Q HN 0.475 nan 8.270 nan 0.000 0.446 382 T N -2.991 111.567 114.554 0.007 0.000 3.092 382 T HA 0.585 4.935 4.350 0.000 0.000 0.258 382 T C 0.436 175.120 174.700 -0.025 0.000 1.031 382 T CA -0.095 61.995 62.100 -0.017 0.000 0.925 382 T CB 0.571 69.415 68.868 -0.041 0.000 1.036 382 T HN 0.355 nan 8.240 nan 0.000 0.544 383 A N 1.185 124.000 122.820 -0.008 0.000 2.301 383 A HA 0.541 4.861 4.320 0.000 0.000 0.298 383 A C 0.774 178.366 177.584 0.013 0.000 1.185 383 A CA -0.628 51.401 52.037 -0.014 0.000 0.830 383 A CB 0.540 19.531 19.000 -0.015 0.000 1.112 383 A HN 0.214 nan 8.150 nan 0.000 0.508 384 D N 0.850 121.247 120.400 -0.005 0.000 2.117 384 D HA 0.021 4.661 4.640 0.000 0.000 0.198 384 D C 0.312 176.622 176.300 0.017 0.000 0.982 384 D CA 1.631 55.633 54.000 0.002 0.000 0.828 384 D CB 0.034 40.825 40.800 -0.016 0.000 0.967 384 D HN 0.253 nan 8.370 nan 0.000 0.464 385 V N -0.012 119.912 119.914 0.016 0.000 2.760 385 V HA 0.640 4.760 4.120 0.000 0.000 0.309 385 V C -0.779 175.353 176.094 0.063 0.000 1.077 385 V CA -1.205 61.116 62.300 0.035 0.000 0.910 385 V CB 2.112 33.950 31.823 0.025 0.000 1.008 385 V HN 0.066 nan 8.190 nan 0.000 0.424 386 A N 3.993 126.859 122.820 0.075 0.000 2.316 386 A HA 0.701 5.021 4.320 0.000 0.000 0.324 386 A C -0.958 176.651 177.584 0.040 0.000 1.375 386 A CA -0.308 51.793 52.037 0.107 0.000 0.882 386 A CB 0.097 19.155 19.000 0.096 0.000 1.152 386 A HN 0.759 nan 8.150 nan 0.000 0.512 387 F N 4.476 124.374 119.950 -0.087 0.000 2.423 387 F HA 0.425 4.952 4.527 0.000 0.000 0.356 387 F C -0.211 175.512 175.800 -0.128 0.000 1.170 387 F CA -0.444 57.484 58.000 -0.121 0.000 1.163 387 F CB 0.740 39.676 39.000 -0.107 0.000 1.318 387 F HN 0.257 nan 8.300 nan 0.000 0.569 388 V N 8.702 128.290 119.914 -0.543 0.000 2.353 388 V HA 0.209 4.329 4.120 0.000 0.000 0.264 388 V C 0.192 175.969 176.094 -0.528 0.000 1.049 388 V CA -0.547 61.467 62.300 -0.476 0.000 0.896 388 V CB 1.011 32.431 31.823 -0.672 0.000 1.025 388 V HN 0.648 nan 8.190 nan 0.000 0.475 389 I N 4.823 125.163 120.570 -0.383 0.000 2.359 389 I HA 0.612 4.782 4.170 0.000 0.000 0.284 389 I C 1.075 177.128 176.117 -0.106 0.000 1.018 389 I CA 0.269 61.383 61.300 -0.309 0.000 1.173 389 I CB 0.650 38.507 38.000 -0.238 0.000 1.326 389 I HN 0.834 nan 8.210 nan 0.000 0.462 390 G N 4.788 113.550 108.800 -0.064 0.000 2.168 390 G HA2 -0.219 3.741 3.960 0.000 0.000 0.257 390 G HA3 -0.219 3.741 3.960 0.000 0.000 0.257 390 G C 0.123 175.059 174.900 0.060 0.000 0.997 390 G CA 0.290 45.384 45.100 -0.009 0.000 0.708 390 G HN 1.075 nan 8.290 nan 0.000 0.520 391 A N -1.125 121.756 122.820 0.101 0.000 2.330 391 A HA 0.897 5.217 4.320 0.000 0.000 0.329 391 A C 0.529 178.263 177.584 0.251 0.000 1.135 391 A CA 0.344 52.468 52.037 0.146 0.000 0.817 391 A CB 1.558 20.625 19.000 0.111 0.000 1.269 391 A HN 0.488 nan 8.150 nan 0.000 0.469 392 N N -0.964 117.858 118.700 0.203 0.000 3.005 392 N HA -0.044 4.696 4.740 0.000 0.000 0.323 392 N C 0.419 175.982 175.510 0.089 0.000 0.902 392 N CA 0.634 53.804 53.050 0.199 0.000 1.500 392 N CB -0.340 38.257 38.487 0.184 0.000 0.988 392 N HN 0.464 nan 8.380 nan 0.000 1.422 393 D N 1.306 121.738 120.400 0.054 0.000 2.172 393 D HA -0.114 4.526 4.640 0.000 0.000 0.196 393 D C 1.749 178.037 176.300 -0.020 0.000 0.999 393 D CA 1.721 55.726 54.000 0.009 0.000 0.856 393 D CB -0.297 40.513 40.800 0.017 0.000 0.934 393 D HN 0.388 nan 8.370 nan 0.000 0.453 394 V N -0.955 118.935 119.914 -0.040 0.000 3.444 394 V HA -0.002 4.118 4.120 0.000 0.000 0.271 394 V C 1.630 177.774 176.094 0.084 0.000 1.188 394 V CA 1.691 63.958 62.300 -0.054 0.000 1.168 394 V CB -1.044 30.702 31.823 -0.128 0.000 0.810 394 V HN 0.246 nan 8.190 nan 0.000 0.500 395 T N -4.449 110.140 114.554 0.059 0.000 3.004 395 T HA 0.198 4.548 4.350 0.000 0.000 0.266 395 T C 0.732 175.432 174.700 -0.000 0.000 0.986 395 T CA -0.158 61.967 62.100 0.042 0.000 0.902 395 T CB -0.448 68.493 68.868 0.122 0.000 1.118 395 T HN 0.360 nan 8.240 nan 0.000 0.522 396 N N 3.523 122.209 118.700 -0.024 0.000 2.429 396 N HA 0.132 4.872 4.740 0.000 0.000 0.271 396 N C -1.886 173.596 175.510 -0.047 0.000 1.272 396 N CA -1.322 51.686 53.050 -0.069 0.000 0.921 396 N CB 1.588 40.031 38.487 -0.073 0.000 1.128 396 N HN 0.117 nan 8.380 nan 0.000 0.481 397 P HA -0.091 nan 4.420 nan 0.000 0.219 397 P C 0.833 178.125 177.300 -0.014 0.000 1.146 397 P CA 1.013 64.093 63.100 -0.033 0.000 0.808 397 P CB 0.187 31.869 31.700 -0.030 0.000 0.779 398 A N 0.533 123.348 122.820 -0.008 0.000 2.032 398 A HA -0.197 4.123 4.320 0.000 0.000 0.221 398 A C 2.187 179.805 177.584 0.056 0.000 1.165 398 A CA 1.907 53.963 52.037 0.031 0.000 0.645 398 A CB -1.614 17.399 19.000 0.023 0.000 0.807 398 A HN 0.229 nan 8.150 nan 0.000 0.453 399 A N -0.301 122.520 122.820 0.001 0.000 2.259 399 A HA -0.009 4.311 4.320 0.000 0.000 0.212 399 A C 1.419 178.879 177.584 -0.206 0.000 1.178 399 A CA 1.503 53.505 52.037 -0.058 0.000 0.734 399 A CB -0.426 18.542 19.000 -0.053 0.000 0.774 399 A HN 0.743 nan 8.150 nan 0.000 0.481 400 K N -2.163 118.178 120.400 -0.097 0.000 2.817 400 K HA 0.086 4.406 4.320 0.000 0.000 0.183 400 K C 0.076 176.713 176.600 0.061 0.000 1.145 400 K CA 0.691 56.904 56.287 -0.124 0.000 1.114 400 K CB -0.537 31.894 32.500 -0.115 0.000 0.767 400 K HN 0.262 nan 8.250 nan 0.000 0.453 401 T N -3.358 111.286 114.554 0.149 0.000 3.328 401 T HA 0.099 4.449 4.350 0.000 0.000 0.297 401 T C -0.613 174.171 174.700 0.140 0.000 0.882 401 T CA -0.123 62.056 62.100 0.131 0.000 0.906 401 T CB 0.243 69.149 68.868 0.064 0.000 1.210 401 T HN 0.086 nan 8.240 nan 0.000 0.631 402 D N 1.529 122.060 120.400 0.219 0.000 2.517 402 D HA 0.400 5.040 4.640 0.000 0.000 0.263 402 D C -2.383 173.957 176.300 0.066 0.000 1.233 402 D CA -2.063 52.006 54.000 0.115 0.000 0.849 402 D CB 1.756 42.605 40.800 0.083 0.000 1.261 402 D HN -0.088 nan 8.370 nan 0.000 0.516 403 P HA -0.136 nan 4.420 nan 0.000 0.223 403 P C 1.028 178.074 177.300 -0.424 0.000 1.140 403 P CA 1.087 63.660 63.100 -0.878 0.000 0.783 403 P CB 0.261 31.562 31.700 -0.665 0.000 0.759 404 S N -3.810 111.788 115.700 -0.170 0.000 2.517 404 S HA 0.117 4.587 4.470 0.000 0.000 0.214 404 S C 1.068 175.656 174.600 -0.020 0.000 0.991 404 S CA -0.281 57.867 58.200 -0.087 0.000 0.906 404 S CB -0.565 62.599 63.200 -0.060 0.000 0.789 404 S HN -0.008 nan 8.310 nan 0.000 0.513 405 S N 3.459 119.176 115.700 0.027 0.000 2.562 405 S HA 0.272 4.742 4.470 0.000 0.000 0.281 405 S C -1.153 173.499 174.600 0.087 0.000 1.333 405 S CA -1.288 56.950 58.200 0.063 0.000 1.052 405 S CB 0.882 64.137 63.200 0.091 0.000 0.884 405 S HN 0.272 nan 8.310 nan 0.000 0.506 406 P HA -0.068 nan 4.420 nan 0.000 0.225 406 P C 0.976 178.326 177.300 0.083 0.000 1.148 406 P CA 1.000 64.137 63.100 0.062 0.000 0.779 406 P CB -0.286 31.435 31.700 0.036 0.000 0.780 407 I N -6.311 114.313 120.570 0.090 0.000 3.976 407 I HA 0.259 4.429 4.170 0.000 0.000 0.337 407 I C 0.665 176.833 176.117 0.086 0.000 1.359 407 I CA -0.999 60.347 61.300 0.077 0.000 1.098 407 I CB -0.725 37.303 38.000 0.048 0.000 1.027 407 I HN -0.314 nan 8.210 nan 0.000 0.394 408 Y N 3.295 123.604 120.300 0.016 0.000 2.712 408 Y HA 0.337 4.887 4.550 -0.000 0.000 0.333 408 Y C 1.481 177.393 175.900 0.021 0.000 1.225 408 Y CA 1.602 59.711 58.100 0.015 0.000 1.499 408 Y CB 0.632 39.098 38.460 0.010 0.000 1.288 408 Y HN 0.443 nan 8.280 nan 0.000 0.575 409 G N 4.362 112.782 108.800 -0.633 0.000 2.299 409 G HA2 -0.349 3.611 3.960 0.000 0.000 0.237 409 G HA3 -0.349 3.611 3.960 0.000 0.000 0.237 409 G C 0.403 175.211 174.900 -0.153 0.000 1.027 409 G CA 0.114 45.006 45.100 -0.345 0.000 0.619 409 G HN 0.847 nan 8.290 nan 0.000 0.513 410 M N 4.093 123.644 119.600 -0.082 0.000 2.246 410 M HA 0.405 4.886 4.480 0.000 0.000 0.350 410 M C -1.635 174.669 176.300 0.007 0.000 1.406 410 M CA -1.268 54.031 55.300 -0.002 0.000 1.089 410 M CB 0.636 33.256 32.600 0.032 0.000 1.782 410 M HN 0.166 nan 8.290 nan 0.000 0.457 411 P HA 0.223 nan 4.420 nan 0.000 0.271 411 P C -1.111 176.272 177.300 0.138 0.000 1.218 411 P CA 0.000 63.115 63.100 0.025 0.000 0.780 411 P CB 0.468 32.151 31.700 -0.029 0.000 0.901 412 I N -1.784 118.824 120.570 0.064 0.000 3.264 412 I HA 0.492 4.662 4.170 0.000 0.000 0.315 412 I C -0.965 175.180 176.117 0.046 0.000 1.154 412 I CA -1.847 59.530 61.300 0.128 0.000 0.962 412 I CB 1.788 39.825 38.000 0.062 0.000 1.265 412 I HN 0.046 nan 8.210 nan 0.000 0.463 413 L N 2.102 123.363 121.223 0.064 0.000 2.276 413 L HA 0.306 4.647 4.340 0.000 0.000 0.286 413 L C -0.433 176.252 176.870 -0.308 0.000 1.061 413 L CA -0.410 54.407 54.840 -0.039 0.000 0.807 413 L CB 0.580 42.669 42.059 0.051 0.000 1.177 413 L HN 0.517 nan 8.230 nan 0.000 0.429 414 D N 2.945 123.105 120.400 -0.399 0.000 2.885 414 D HA -0.020 4.620 4.640 0.000 0.000 0.234 414 D C 1.596 177.352 176.300 -0.906 0.000 1.129 414 D CA 0.111 53.850 54.000 -0.435 0.000 0.991 414 D CB 0.358 41.075 40.800 -0.139 0.000 1.137 414 D HN 0.454 nan 8.370 nan 0.000 0.459 415 V N -0.796 118.510 119.914 -1.013 0.000 2.594 415 V HA -0.266 3.854 4.120 0.000 0.000 0.253 415 V C 2.029 177.917 176.094 -0.343 0.000 1.069 415 V CA 1.550 63.316 62.300 -0.891 0.000 1.082 415 V CB -0.609 30.905 31.823 -0.514 0.000 0.680 415 V HN 0.330 nan 8.190 nan 0.000 0.469 416 E N 1.416 121.484 120.200 -0.221 0.000 2.118 416 E HA -0.304 4.046 4.350 0.000 0.000 0.195 416 E C 2.060 178.634 176.600 -0.043 0.000 0.992 416 E CA 1.711 58.062 56.400 -0.081 0.000 0.804 416 E CB -0.587 29.083 29.700 -0.049 0.000 0.741 416 E HN 0.642 nan 8.360 nan 0.000 0.458 417 K N 0.979 121.348 120.400 -0.052 0.000 2.360 417 K HA 0.021 4.341 4.320 0.000 0.000 0.201 417 K C 1.007 177.644 176.600 0.062 0.000 1.046 417 K CA 0.540 56.839 56.287 0.019 0.000 0.945 417 K CB -0.136 32.393 32.500 0.049 0.000 0.750 417 K HN 0.203 nan 8.250 nan 0.000 0.464 418 A N 0.648 123.516 122.820 0.079 0.000 2.386 418 A HA 0.311 4.631 4.320 0.000 0.000 0.246 418 A C 1.535 179.154 177.584 0.058 0.000 1.089 418 A CA 0.263 52.365 52.037 0.109 0.000 0.790 418 A CB 0.120 19.213 19.000 0.157 0.000 1.042 418 A HN 0.276 nan 8.150 nan 0.000 0.497 419 G N -0.056 108.775 108.800 0.050 0.000 2.587 419 G HA2 0.082 4.042 3.960 0.000 0.000 0.217 419 G HA3 0.082 4.042 3.960 0.000 0.000 0.217 419 G C 0.791 175.714 174.900 0.039 0.000 1.240 419 G CA 1.739 46.861 45.100 0.038 0.000 0.794 419 G HN 1.545 nan 8.290 nan 0.000 0.580 420 T N -2.972 111.605 114.554 0.038 0.000 2.893 420 T HA 0.626 4.976 4.350 0.000 0.000 0.291 420 T C -1.084 173.628 174.700 0.021 0.000 1.028 420 T CA -0.874 61.248 62.100 0.037 0.000 0.995 420 T CB 2.541 71.435 68.868 0.044 0.000 1.051 420 T HN 0.165 nan 8.240 nan 0.000 0.470 421 V N 2.910 122.828 119.914 0.006 0.000 2.459 421 V HA 0.560 4.680 4.120 0.000 0.000 0.295 421 V C -0.871 175.169 176.094 -0.091 0.000 1.029 421 V CA -0.841 61.412 62.300 -0.079 0.000 0.874 421 V CB 1.306 33.073 31.823 -0.094 0.000 0.985 421 V HN 0.769 nan 8.190 nan 0.000 0.438 422 L N 5.316 126.427 121.223 -0.187 0.000 2.313 422 L HA 0.588 4.928 4.340 0.000 0.000 0.283 422 L C -0.733 175.903 176.870 -0.390 0.000 1.013 422 L CA -0.035 54.713 54.840 -0.154 0.000 0.816 422 L CB 1.238 43.300 42.059 0.006 0.000 1.236 422 L HN 0.439 nan 8.230 nan 0.000 0.419 423 F N 4.332 124.153 119.950 -0.216 0.000 2.426 423 F HA 0.523 5.050 4.527 0.000 0.000 0.348 423 F C 0.235 175.823 175.800 -0.353 0.000 1.124 423 F CA -0.411 57.425 58.000 -0.274 0.000 1.008 423 F CB 1.327 40.171 39.000 -0.260 0.000 1.139 423 F HN 0.210 nan 8.300 nan 0.000 0.452 424 I N 5.855 126.319 120.570 -0.177 0.000 2.321 424 I HA 0.407 4.577 4.170 0.000 0.000 0.291 424 I C -0.637 175.427 176.117 -0.088 0.000 0.998 424 I CA -0.509 60.688 61.300 -0.172 0.000 1.227 424 I CB 1.183 39.052 38.000 -0.219 0.000 1.368 424 I HN 0.628 nan 8.210 nan 0.000 0.466 425 K N 4.718 125.079 120.400 -0.066 0.000 2.607 425 K HA 0.486 4.806 4.320 0.000 0.000 0.287 425 K C -0.460 176.184 176.600 0.073 0.000 0.996 425 K CA -0.976 55.303 56.287 -0.013 0.000 0.876 425 K CB 1.548 34.017 32.500 -0.051 0.000 1.496 425 K HN 0.298 nan 8.250 nan 0.000 0.415 426 R N 0.231 120.767 120.500 0.061 0.000 2.115 426 R HA -0.005 4.335 4.340 0.000 0.000 0.226 426 R C 0.804 177.142 176.300 0.062 0.000 1.100 426 R CA 1.765 57.908 56.100 0.072 0.000 0.980 426 R CB -0.047 30.266 30.300 0.021 0.000 0.875 426 R HN 0.808 nan 8.270 nan 0.000 0.445 427 S N -2.041 113.674 115.700 0.025 0.000 3.070 427 S HA 0.254 4.724 4.470 0.000 0.000 0.320 427 S C 0.194 174.714 174.600 -0.134 0.000 1.215 427 S CA -0.893 57.198 58.200 -0.181 0.000 0.956 427 S CB 0.756 63.855 63.200 -0.170 0.000 1.337 427 S HN -0.171 nan 8.310 nan 0.000 0.639 428 M N 1.338 120.805 119.600 -0.222 0.000 2.431 428 M HA 0.413 4.893 4.480 0.000 0.000 0.237 428 M C 0.957 177.231 176.300 -0.043 0.000 1.130 428 M CA -0.023 55.172 55.300 -0.175 0.000 1.002 428 M CB -1.062 31.444 32.600 -0.157 0.000 1.524 428 M HN 0.820 nan 8.290 nan 0.000 0.482 429 A N 1.456 124.256 122.820 -0.034 0.000 2.536 429 A HA 0.248 4.568 4.320 0.000 0.000 0.234 429 A C 0.964 178.591 177.584 0.071 0.000 1.076 429 A CA 0.181 52.229 52.037 0.019 0.000 0.769 429 A CB 0.081 19.088 19.000 0.012 0.000 1.020 429 A HN 0.541 nan 8.150 nan 0.000 0.508 430 S N 0.794 116.538 115.700 0.074 0.000 2.661 430 S HA 0.678 5.148 4.470 0.000 0.000 0.265 430 S C 0.632 175.285 174.600 0.089 0.000 1.225 430 S CA -0.209 58.043 58.200 0.087 0.000 0.986 430 S CB 0.917 64.147 63.200 0.051 0.000 1.008 430 S HN 1.447 nan 8.310 nan 0.000 0.565 431 G N -1.100 107.755 108.800 0.091 0.000 2.702 431 G HA2 0.384 4.344 3.960 0.000 0.000 0.254 431 G HA3 0.384 4.344 3.960 0.000 0.000 0.254 431 G C 0.193 175.154 174.900 0.102 0.000 1.380 431 G CA -0.611 44.560 45.100 0.118 0.000 1.042 431 G HN 0.769 nan 8.290 nan 0.000 0.557 432 Y N 0.791 121.082 120.300 -0.015 0.000 2.002 432 Y HA -0.292 4.258 4.550 0.000 0.000 0.268 432 Y C 2.971 178.854 175.900 -0.029 0.000 1.177 432 Y CA 3.203 61.273 58.100 -0.050 0.000 1.111 432 Y CB -0.518 37.889 38.460 -0.088 0.000 0.952 432 Y HN 0.357 nan 8.280 nan 0.000 0.491 433 A N -0.257 122.632 122.820 0.114 0.000 2.139 433 A HA -0.016 4.304 4.320 0.000 0.000 0.221 433 A C 2.091 179.648 177.584 -0.044 0.000 1.159 433 A CA 1.652 53.705 52.037 0.026 0.000 0.662 433 A CB -1.752 17.291 19.000 0.073 0.000 0.796 433 A HN 1.273 nan 8.150 nan 0.000 0.463 434 G N -1.618 107.159 108.800 -0.039 0.000 2.168 434 G HA2 -0.170 3.790 3.960 0.000 0.000 0.257 434 G HA3 -0.170 3.790 3.960 0.000 0.000 0.257 434 G C 0.446 175.340 174.900 -0.009 0.000 0.997 434 G CA 1.034 46.113 45.100 -0.035 0.000 0.708 434 G HN 1.831 nan 8.290 nan 0.000 0.520 435 V N -3.941 115.974 119.914 0.001 0.000 3.096 435 V HA 0.865 4.985 4.120 0.000 0.000 0.319 435 V C 0.492 176.587 176.094 0.001 0.000 1.082 435 V CA -1.523 60.779 62.300 0.003 0.000 1.022 435 V CB 1.976 33.800 31.823 0.002 0.000 1.103 435 V HN 0.146 nan 8.190 nan 0.000 0.455 436 E N 2.098 122.300 120.200 0.004 0.000 2.343 436 E HA 0.285 4.635 4.350 0.000 0.000 0.269 436 E C -0.933 175.605 176.600 -0.104 0.000 1.047 436 E CA -0.211 56.191 56.400 0.005 0.000 0.874 436 E CB 1.234 30.977 29.700 0.072 0.000 1.033 436 E HN 0.764 nan 8.360 nan 0.000 0.409 437 N N 2.281 120.803 118.700 -0.298 0.000 2.476 437 N HA -0.002 4.738 4.740 0.000 0.000 0.257 437 N C 0.754 175.927 175.510 -0.562 0.000 0.970 437 N CA -0.047 52.635 53.050 -0.614 0.000 0.938 437 N CB 0.842 38.542 38.487 -1.311 0.000 1.144 437 N HN 0.497 nan 8.380 nan 0.000 0.500 438 E N 3.762 123.840 120.200 -0.204 0.000 2.204 438 E HA -0.146 4.204 4.350 0.000 0.000 0.195 438 E C 1.094 177.660 176.600 -0.057 0.000 0.990 438 E CA 0.752 57.176 56.400 0.040 0.000 0.821 438 E CB -0.099 29.636 29.700 0.059 0.000 0.750 438 E HN 0.565 nan 8.360 nan 0.000 0.477 439 L N 0.107 121.176 121.223 -0.256 0.000 2.127 439 L HA -0.157 4.183 4.340 0.000 0.000 0.211 439 L C 2.097 178.915 176.870 -0.087 0.000 1.089 439 L CA 0.929 55.697 54.840 -0.120 0.000 0.757 439 L CB -0.541 41.503 42.059 -0.024 0.000 0.899 439 L HN 0.104 nan 8.230 nan 0.000 0.434 440 F N -0.821 118.840 119.950 -0.482 0.000 2.494 440 F HA -0.125 4.402 4.527 0.000 0.000 0.298 440 F C 1.687 177.112 175.800 -0.625 0.000 1.106 440 F CA 0.609 58.186 58.000 -0.705 0.000 1.452 440 F CB -0.901 37.455 39.000 -1.074 0.000 1.085 440 F HN 0.016 nan 8.300 nan 0.000 0.569 441 F N -0.878 119.181 119.950 0.181 0.000 2.678 441 F HA 0.245 4.772 4.527 -0.000 0.000 0.305 441 F C 1.177 177.047 175.800 0.118 0.000 1.090 441 F CA -0.749 57.345 58.000 0.158 0.000 1.272 441 F CB -0.369 38.700 39.000 0.116 0.000 1.060 441 F HN -0.346 nan 8.300 nan 0.000 0.576 442 R N 0.903 121.531 120.500 0.213 0.000 2.707 442 R HA 0.113 4.453 4.340 0.000 0.000 0.270 442 R C 0.954 177.337 176.300 0.139 0.000 1.083 442 R CA -0.317 55.878 56.100 0.158 0.000 1.182 442 R CB 0.378 30.749 30.300 0.118 0.000 1.084 442 R HN 0.067 nan 8.270 nan 0.000 0.528 443 N N 1.602 120.367 118.700 0.108 0.000 2.381 443 N HA -0.130 4.610 4.740 0.000 0.000 0.182 443 N C 0.680 176.239 175.510 0.081 0.000 1.025 443 N CA 0.964 54.068 53.050 0.090 0.000 0.888 443 N CB -0.069 38.460 38.487 0.071 0.000 0.965 443 N HN 0.560 nan 8.380 nan 0.000 0.438 444 N N -0.053 118.695 118.700 0.080 0.000 2.276 444 N HA 0.004 4.744 4.740 0.000 0.000 0.212 444 N C -0.637 174.922 175.510 0.081 0.000 1.127 444 N CA 0.004 53.096 53.050 0.070 0.000 0.834 444 N CB 0.007 38.529 38.487 0.057 0.000 1.014 444 N HN -0.220 nan 8.380 nan 0.000 0.491 445 T N 1.473 116.092 114.554 0.108 0.000 2.779 445 T HA 0.389 4.739 4.350 0.000 0.000 0.280 445 T C -0.592 174.178 174.700 0.117 0.000 0.987 445 T CA -0.582 61.604 62.100 0.143 0.000 0.966 445 T CB 1.733 70.735 68.868 0.223 0.000 0.933 445 T HN 0.187 nan 8.240 nan 0.000 0.442 446 M N 4.808 124.460 119.600 0.088 0.000 2.253 446 M HA 0.527 5.007 4.480 0.000 0.000 0.314 446 M C -1.240 175.034 176.300 -0.044 0.000 1.019 446 M CA -0.898 54.419 55.300 0.030 0.000 0.932 446 M CB 1.080 33.693 32.600 0.023 0.000 1.606 446 M HN 0.348 nan 8.290 nan 0.000 0.430 447 M N 6.090 125.578 119.600 -0.187 0.000 2.233 447 M HA 0.395 4.875 4.480 0.000 0.000 0.355 447 M C -1.073 174.861 176.300 -0.609 0.000 1.191 447 M CA -0.222 54.753 55.300 -0.542 0.000 1.101 447 M CB 0.671 32.642 32.600 -1.049 0.000 1.592 447 M HN 0.680 nan 8.290 nan 0.000 0.461 448 L N 4.497 125.398 121.223 -0.537 0.000 2.387 448 L HA 0.404 4.744 4.340 0.000 0.000 0.259 448 L C -0.969 175.718 176.870 -0.305 0.000 1.050 448 L CA -0.401 54.250 54.840 -0.315 0.000 0.922 448 L CB 0.121 42.103 42.059 -0.128 0.000 1.280 448 L HN 0.433 nan 8.230 nan 0.000 0.449 449 F N 1.881 121.809 119.950 -0.036 0.000 2.471 449 F HA 0.613 5.140 4.527 0.001 0.000 0.365 449 F C 1.158 176.940 175.800 -0.029 0.000 1.095 449 F CA -0.315 57.653 58.000 -0.053 0.000 1.174 449 F CB 0.875 39.846 39.000 -0.048 0.000 1.105 449 F HN 0.459 nan 8.300 nan 0.000 0.535 450 G N 2.490 111.377 108.800 0.144 0.000 2.321 450 G HA2 0.225 4.185 3.960 0.000 0.000 0.298 450 G HA3 0.225 4.185 3.960 0.000 0.000 0.298 450 G C -1.979 172.947 174.900 0.043 0.000 1.385 450 G CA -1.260 43.889 45.100 0.081 0.000 0.856 450 G HN 0.545 nan 8.290 nan 0.000 0.584 451 D N 0.046 120.464 120.400 0.030 0.000 2.424 451 D HA 0.482 5.122 4.640 0.000 0.000 0.244 451 D C 1.609 177.914 176.300 0.009 0.000 1.134 451 D CA 0.832 54.839 54.000 0.012 0.000 0.881 451 D CB 1.381 42.187 40.800 0.011 0.000 1.191 451 D HN 0.779 nan 8.370 nan 0.000 0.445 452 A N 4.471 127.285 122.820 -0.010 0.000 1.948 452 A HA -0.255 4.065 4.320 0.000 0.000 0.220 452 A C 1.995 179.591 177.584 0.021 0.000 1.177 452 A CA 1.807 53.839 52.037 -0.009 0.000 0.636 452 A CB -0.535 18.442 19.000 -0.038 0.000 0.815 452 A HN 0.731 nan 8.150 nan 0.000 0.449 453 K N -0.913 119.497 120.400 0.016 0.000 2.044 453 K HA -0.110 4.210 4.320 0.000 0.000 0.204 453 K C 2.060 178.684 176.600 0.040 0.000 1.049 453 K CA 1.351 57.657 56.287 0.032 0.000 0.945 453 K CB -0.126 32.390 32.500 0.025 0.000 0.724 453 K HN 0.208 nan 8.250 nan 0.000 0.440 454 K N 0.761 121.180 120.400 0.033 0.000 2.009 454 K HA -0.155 4.165 4.320 0.000 0.000 0.210 454 K C 1.995 178.622 176.600 0.044 0.000 1.049 454 K CA 1.901 58.209 56.287 0.035 0.000 0.929 454 K CB -0.320 32.197 32.500 0.030 0.000 0.714 454 K HN 0.124 nan 8.250 nan 0.000 0.440 455 M N 0.319 119.949 119.600 0.049 0.000 2.108 455 M HA -0.151 4.329 4.480 0.000 0.000 0.261 455 M C 1.691 178.044 176.300 0.088 0.000 1.066 455 M CA 1.903 57.240 55.300 0.063 0.000 1.107 455 M CB -0.704 31.930 32.600 0.057 0.000 1.356 455 M HN 0.135 nan 8.290 nan 0.000 0.406 456 T N 0.368 114.985 114.554 0.104 0.000 2.821 456 T HA -0.113 4.237 4.350 0.000 0.000 0.267 456 T C 1.595 176.335 174.700 0.068 0.000 1.046 456 T CA 1.723 63.899 62.100 0.126 0.000 1.139 456 T CB -0.293 68.663 68.868 0.146 0.000 0.871 456 T HN 0.546 nan 8.240 nan 0.000 0.454 457 E N 0.990 121.223 120.200 0.055 0.000 2.150 457 E HA -0.128 4.222 4.350 0.000 0.000 0.193 457 E C 2.426 179.045 176.600 0.031 0.000 0.985 457 E CA 0.802 57.225 56.400 0.038 0.000 0.814 457 E CB -0.090 29.632 29.700 0.036 0.000 0.752 457 E HN 0.561 nan 8.360 nan 0.000 0.466 458 Q N 0.366 120.189 119.800 0.038 0.000 2.083 458 Q HA -0.090 4.250 4.340 0.000 0.000 0.198 458 Q C 2.251 178.269 176.000 0.031 0.000 0.969 458 Q CA 0.887 56.710 55.803 0.034 0.000 0.838 458 Q CB 0.028 28.790 28.738 0.040 0.000 0.900 458 Q HN 0.323 nan 8.270 nan 0.000 0.436 459 I N -0.082 120.510 120.570 0.036 0.000 2.226 459 I HA -0.268 3.902 4.170 0.000 0.000 0.245 459 I C 2.165 178.277 176.117 -0.008 0.000 1.100 459 I CA 0.853 62.164 61.300 0.019 0.000 1.374 459 I CB -0.271 37.739 38.000 0.016 0.000 1.057 459 I HN 0.058 nan 8.210 nan 0.000 0.413 460 V N 0.505 120.413 119.914 -0.009 0.000 2.295 460 V HA -0.328 3.792 4.120 0.000 0.000 0.246 460 V C 2.509 178.598 176.094 -0.007 0.000 1.049 460 V CA 2.066 64.355 62.300 -0.018 0.000 1.024 460 V CB -0.720 31.099 31.823 -0.007 0.000 0.648 460 V HN 0.528 nan 8.190 nan 0.000 0.447 461 Q N -0.233 119.570 119.800 0.005 0.000 2.170 461 Q HA -0.206 4.134 4.340 0.000 0.000 0.203 461 Q C 2.182 178.187 176.000 0.009 0.000 0.976 461 Q CA 1.856 57.663 55.803 0.008 0.000 0.858 461 Q CB -0.191 28.555 28.738 0.013 0.000 0.907 461 Q HN 0.647 nan 8.270 nan 0.000 0.433 462 A N 0.353 123.181 122.820 0.013 0.000 2.015 462 A HA -0.085 4.235 4.320 0.000 0.000 0.219 462 A C 1.857 179.450 177.584 0.015 0.000 1.163 462 A CA 1.030 53.079 52.037 0.021 0.000 0.646 462 A CB -0.290 18.729 19.000 0.032 0.000 0.806 462 A HN 0.430 nan 8.150 nan 0.000 0.448 463 M N -0.046 119.552 119.600 -0.003 0.000 2.556 463 M HA 0.074 4.554 4.480 0.000 0.000 0.245 463 M C -0.096 176.195 176.300 -0.016 0.000 1.128 463 M CA 0.151 55.441 55.300 -0.017 0.000 1.069 463 M CB -0.073 32.502 32.600 -0.043 0.000 1.469 463 M HN 0.282 nan 8.290 nan 0.000 0.494 464 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 53.046 53.050 -0.007 0.000 0.885 464 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 464 N HN 0.000 nan 8.380 nan 0.000 0.667