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 1l6z_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVTIEAVPPQ VAEDNNVLLL VHNLPLALGA FAWYKGNTTA IDKEIARFVP DATA SEQUENCE NSNMNFTGQA YSGREIIYSN GSLLFQMITM KDMGVYTLDM TDENYRRTQA DATA SEQUENCE TVRFHVHQPV TQPFLQVTNT TVKELDSVTL TcLSNDIGAN IQWLFNSQSL DATA SEQUENCE QLTERMTLSQ NNSILRIDPI KREDAGEYQc EISNPVSVRR SNSIKLDIIF DATA SEQUENCE DPS 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.622 176.600 0.036 0.000 1.382 1 E CA 0.000 56.414 56.400 0.023 0.000 0.976 1 E CB 0.000 29.710 29.700 0.017 0.000 0.812 2 V N 1.975 121.904 119.914 0.027 0.000 2.389 2 V HA 0.542 4.661 4.120 -0.002 0.000 0.264 2 V C -1.156 174.952 176.094 0.023 0.000 1.049 2 V CA 0.776 63.086 62.300 0.017 0.000 0.932 2 V CB 0.322 32.143 31.823 -0.004 0.000 1.011 2 V HN 0.662 nan 8.190 nan 0.000 0.475 3 T N 7.367 121.938 114.554 0.029 0.000 2.848 3 T HA 0.582 4.931 4.350 -0.002 0.000 0.285 3 T C -0.441 174.126 174.700 -0.223 0.000 0.995 3 T CA -0.297 61.811 62.100 0.014 0.000 0.970 3 T CB 1.754 70.790 68.868 0.280 0.000 0.976 3 T HN 0.756 nan 8.240 nan 0.000 0.441 4 I N 2.730 123.194 120.570 -0.178 0.000 2.468 4 I HA 0.481 4.650 4.170 -0.002 0.000 0.284 4 I C -0.489 175.535 176.117 -0.154 0.000 1.038 4 I CA -0.541 60.641 61.300 -0.197 0.000 1.083 4 I CB 1.151 39.151 38.000 -0.000 0.000 1.223 4 I HN 0.843 nan 8.210 nan 0.000 0.443 5 E N 7.113 127.161 120.200 -0.253 0.000 2.263 5 E HA 0.774 5.123 4.350 -0.002 0.000 0.264 5 E C -1.664 174.876 176.600 -0.099 0.000 0.923 5 E CA -0.970 55.370 56.400 -0.099 0.000 0.802 5 E CB 2.185 31.879 29.700 -0.010 0.000 1.228 5 E HN 0.643 nan 8.360 nan 0.000 0.417 6 A N 2.974 125.749 122.820 -0.075 0.000 2.291 6 A HA 0.478 4.797 4.320 -0.002 0.000 0.311 6 A C -1.202 176.301 177.584 -0.136 0.000 1.224 6 A CA -0.686 51.256 52.037 -0.158 0.000 0.821 6 A CB 1.395 20.276 19.000 -0.199 0.000 1.172 6 A HN 0.355 nan 8.150 nan 0.000 0.494 7 V N 6.037 125.856 119.914 -0.159 0.000 2.384 7 V HA 0.525 4.644 4.120 -0.002 0.000 0.287 7 V C -2.247 173.758 176.094 -0.148 0.000 1.020 7 V CA -1.772 60.459 62.300 -0.115 0.000 0.850 7 V CB 2.241 34.017 31.823 -0.078 0.000 0.987 7 V HN 0.846 nan 8.190 nan 0.000 0.436 8 P HA 0.407 nan 4.420 nan 0.000 0.290 8 P C -2.918 174.350 177.300 -0.053 0.000 1.276 8 P CA -2.382 60.680 63.100 -0.063 0.000 0.808 8 P CB 1.166 32.848 31.700 -0.030 0.000 0.966 9 P HA 0.039 nan 4.420 nan 0.000 0.271 9 P C -0.243 177.120 177.300 0.104 0.000 1.216 9 P CA 0.537 63.664 63.100 0.046 0.000 0.776 9 P CB 0.303 32.041 31.700 0.063 0.000 0.881 10 Q N -0.866 119.047 119.800 0.189 0.000 2.373 10 Q HA -0.059 4.280 4.340 -0.002 0.000 0.333 10 Q C -0.696 175.424 176.000 0.200 0.000 1.359 10 Q CA 0.463 56.421 55.803 0.259 0.000 0.830 10 Q CB -1.854 27.017 28.738 0.222 0.000 1.044 10 Q HN 0.327 nan 8.270 nan 0.000 0.328 11 V N -0.045 119.987 119.914 0.197 0.000 2.997 11 V HA 0.864 4.983 4.120 -0.002 0.000 0.311 11 V C 0.729 176.910 176.094 0.145 0.000 1.066 11 V CA -0.208 62.162 62.300 0.116 0.000 1.039 11 V CB 1.877 33.730 31.823 0.050 0.000 1.081 11 V HN 0.669 nan 8.190 nan 0.000 0.467 12 A N 0.871 123.750 122.820 0.098 0.000 2.324 12 A HA 0.588 4.907 4.320 -0.002 0.000 0.330 12 A C -0.042 177.587 177.584 0.075 0.000 1.165 12 A CA -0.589 51.510 52.037 0.103 0.000 0.813 12 A CB 0.644 19.691 19.000 0.078 0.000 1.197 12 A HN 0.931 nan 8.150 nan 0.000 0.484 13 E N 1.561 121.807 120.200 0.077 0.000 2.521 13 E HA -0.040 4.309 4.350 -0.002 0.000 0.270 13 E C 0.212 176.844 176.600 0.053 0.000 1.082 13 E CA 1.246 57.683 56.400 0.061 0.000 0.997 13 E CB 0.282 30.016 29.700 0.056 0.000 0.990 13 E HN 0.846 nan 8.360 nan 0.000 0.458 14 D N 1.868 122.300 120.400 0.052 0.000 2.733 14 D HA -0.284 4.355 4.640 -0.002 0.000 0.228 14 D C -1.163 175.158 176.300 0.036 0.000 1.182 14 D CA 1.050 55.077 54.000 0.045 0.000 0.620 14 D CB -1.171 39.651 40.800 0.037 0.000 1.027 14 D HN 0.330 nan 8.370 nan 0.000 0.415 15 N N -0.286 118.437 118.700 0.038 0.000 2.455 15 N HA 0.421 5.160 4.740 -0.002 0.000 0.278 15 N C -0.648 174.873 175.510 0.017 0.000 1.291 15 N CA -0.656 52.408 53.050 0.023 0.000 0.780 15 N CB 1.346 39.846 38.487 0.022 0.000 1.520 15 N HN 0.159 nan 8.380 nan 0.000 0.486 16 N N -0.696 118.002 118.700 -0.004 0.000 2.458 16 N HA 0.663 5.402 4.740 -0.002 0.000 0.271 16 N C -1.135 174.326 175.510 -0.082 0.000 1.210 16 N CA -0.440 52.597 53.050 -0.023 0.000 0.978 16 N CB 1.316 39.788 38.487 -0.026 0.000 1.206 16 N HN 0.157 nan 8.380 nan 0.000 0.536 17 V N 0.737 120.575 119.914 -0.128 0.000 3.077 17 V HA 0.421 4.540 4.120 -0.002 0.000 0.299 17 V C -1.165 174.762 176.094 -0.277 0.000 1.276 17 V CA -0.926 61.218 62.300 -0.259 0.000 0.993 17 V CB 1.858 33.373 31.823 -0.513 0.000 1.076 17 V HN 0.425 nan 8.190 nan 0.000 0.434 18 L N 3.314 124.353 121.223 -0.307 0.000 2.365 18 L HA 0.667 5.006 4.340 -0.002 0.000 0.273 18 L C -0.964 175.694 176.870 -0.354 0.000 1.000 18 L CA -0.501 54.151 54.840 -0.314 0.000 0.819 18 L CB 1.806 43.705 42.059 -0.266 0.000 1.284 18 L HN 0.587 nan 8.230 nan 0.000 0.418 19 L N 6.009 127.005 121.223 -0.378 0.000 2.352 19 L HA 0.279 4.618 4.340 -0.002 0.000 0.272 19 L C -0.296 176.482 176.870 -0.153 0.000 1.109 19 L CA -0.501 54.147 54.840 -0.319 0.000 0.952 19 L CB 0.628 42.344 42.059 -0.572 0.000 1.314 19 L HN 0.557 nan 8.230 nan 0.000 0.427 20 L N 3.912 125.038 121.223 -0.163 0.000 2.453 20 L HA 0.158 4.497 4.340 -0.002 0.000 0.272 20 L C 0.090 176.843 176.870 -0.195 0.000 1.182 20 L CA 0.487 55.226 54.840 -0.169 0.000 0.858 20 L CB 1.296 43.261 42.059 -0.157 0.000 1.120 20 L HN 0.201 nan 8.230 nan 0.000 0.474 21 V N 5.414 125.228 119.914 -0.166 0.000 2.305 21 V HA 0.310 4.429 4.120 -0.002 0.000 0.275 21 V C -0.266 175.770 176.094 -0.096 0.000 1.020 21 V CA -0.887 61.316 62.300 -0.162 0.000 0.811 21 V CB 0.502 32.241 31.823 -0.139 0.000 1.031 21 V HN 0.658 nan 8.190 nan 0.000 0.439 22 H N 2.238 121.289 119.070 -0.032 0.000 2.551 22 H HA 0.263 4.817 4.556 -0.002 0.000 0.358 22 H C 0.698 176.011 175.328 -0.026 0.000 1.151 22 H CA -0.807 55.224 56.048 -0.029 0.000 1.374 22 H CB 0.317 30.069 29.762 -0.017 0.000 1.473 22 H HN 0.634 nan 8.280 nan 0.000 0.574 23 N N 0.606 119.380 118.700 0.123 0.000 2.777 23 N HA -0.204 4.535 4.740 -0.002 0.000 0.301 23 N C -0.485 175.048 175.510 0.039 0.000 1.107 23 N CA 0.112 53.199 53.050 0.060 0.000 0.790 23 N CB -0.440 38.078 38.487 0.052 0.000 0.980 23 N HN 0.398 nan 8.380 nan 0.000 0.584 24 L N 2.945 124.181 121.223 0.022 0.000 2.282 24 L HA 0.366 4.705 4.340 -0.002 0.000 0.287 24 L C -1.570 175.324 176.870 0.040 0.000 1.075 24 L CA -1.581 53.265 54.840 0.010 0.000 0.839 24 L CB 0.313 42.358 42.059 -0.025 0.000 1.219 24 L HN 0.238 nan 8.230 nan 0.000 0.434 25 P HA -0.019 nan 4.420 nan 0.000 0.267 25 P C -0.252 177.086 177.300 0.063 0.000 1.195 25 P CA -0.227 62.901 63.100 0.046 0.000 0.773 25 P CB 0.340 32.063 31.700 0.037 0.000 0.837 26 L N -0.833 120.421 121.223 0.052 0.000 4.468 26 L HA -0.232 4.107 4.340 -0.002 0.000 0.557 26 L C 0.916 177.827 176.870 0.067 0.000 1.122 26 L CA 0.139 55.011 54.840 0.053 0.000 0.519 26 L CB -0.858 41.227 42.059 0.043 0.000 0.572 26 L HN 0.506 nan 8.230 nan 0.000 1.096 27 A N 5.421 128.280 122.820 0.065 0.000 2.729 27 A HA 0.323 4.642 4.320 -0.002 0.000 0.291 27 A C 0.618 178.231 177.584 0.049 0.000 1.574 27 A CA -0.260 51.819 52.037 0.070 0.000 1.194 27 A CB -0.647 18.393 19.000 0.067 0.000 1.047 27 A HN 0.536 nan 8.150 nan 0.000 0.578 28 L N 1.524 122.779 121.223 0.053 0.000 2.309 28 L HA 0.096 4.435 4.340 -0.002 0.000 0.225 28 L C 2.092 178.956 176.870 -0.010 0.000 1.209 28 L CA 1.185 56.045 54.840 0.032 0.000 0.822 28 L CB -0.072 42.017 42.059 0.049 0.000 1.148 28 L HN 0.571 nan 8.230 nan 0.000 0.591 29 G N -1.518 107.271 108.800 -0.019 0.000 2.426 29 G HA2 0.440 4.399 3.960 -0.002 0.000 0.214 29 G HA3 0.440 4.399 3.960 -0.002 0.000 0.214 29 G C 0.180 175.019 174.900 -0.101 0.000 1.156 29 G CA 0.806 45.884 45.100 -0.037 0.000 0.802 29 G HN 0.924 nan 8.290 nan 0.000 0.534 30 A N -1.592 121.143 122.820 -0.141 0.000 2.481 30 A HA 0.552 4.871 4.320 -0.002 0.000 0.295 30 A C -1.527 175.930 177.584 -0.212 0.000 0.986 30 A CA -0.868 50.982 52.037 -0.312 0.000 0.617 30 A CB -0.189 18.709 19.000 -0.170 0.000 1.364 30 A HN 0.580 nan 8.150 nan 0.000 0.452 31 F N -0.981 119.007 119.950 0.064 0.000 2.556 31 F HA 0.936 5.462 4.527 -0.002 0.000 0.327 31 F C 0.360 176.119 175.800 -0.069 0.000 1.059 31 F CA -0.705 57.272 58.000 -0.039 0.000 0.953 31 F CB 2.134 41.064 39.000 -0.117 0.000 1.227 31 F HN 1.136 nan 8.300 nan 0.000 0.478 32 A N 0.985 123.825 122.820 0.033 0.000 2.398 32 A HA 0.584 4.903 4.320 -0.002 0.000 0.301 32 A C -2.261 175.073 177.584 -0.417 0.000 1.041 32 A CA -0.562 51.357 52.037 -0.197 0.000 0.711 32 A CB 0.768 19.596 19.000 -0.287 0.000 1.240 32 A HN 0.936 nan 8.150 nan 0.000 0.420 33 W N 2.517 123.610 121.300 -0.344 0.000 2.296 33 W HA 0.599 5.258 4.660 -0.002 0.000 0.316 33 W C -0.960 175.422 176.519 -0.229 0.000 1.022 33 W CA -0.151 57.081 57.345 -0.189 0.000 1.324 33 W CB 1.209 30.658 29.460 -0.018 0.000 1.227 33 W HN 0.700 nan 8.180 nan 0.000 0.409 34 Y N 2.114 122.749 120.300 0.559 0.000 2.534 34 Y HA 0.440 4.990 4.550 -0.001 0.000 0.329 34 Y C 0.150 176.286 175.900 0.393 0.000 1.154 34 Y CA -1.347 56.979 58.100 0.376 0.000 1.192 34 Y CB 1.584 40.172 38.460 0.214 0.000 1.275 34 Y HN 0.115 nan 8.280 nan 0.000 0.491 35 K N 0.306 120.925 120.400 0.364 0.000 2.244 35 K HA 0.515 4.834 4.320 -0.002 0.000 0.260 35 K C 0.303 176.821 176.600 -0.138 0.000 0.951 35 K CA 0.041 56.293 56.287 -0.058 0.000 0.826 35 K CB 1.065 33.526 32.500 -0.066 0.000 1.108 35 K HN 0.922 nan 8.250 nan 0.000 0.433 36 G N 3.726 112.357 108.800 -0.282 0.000 2.132 36 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.234 36 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.234 36 G C 0.406 175.264 174.900 -0.069 0.000 0.989 36 G CA 0.380 45.373 45.100 -0.178 0.000 0.676 36 G HN 0.968 nan 8.290 nan 0.000 0.522 37 N N -1.409 117.290 118.700 -0.001 0.000 2.951 37 N HA -0.228 4.511 4.740 -0.002 0.000 0.213 37 N C 0.531 176.037 175.510 -0.007 0.000 0.877 37 N CA 2.914 55.973 53.050 0.016 0.000 1.042 37 N CB -1.989 36.493 38.487 -0.009 0.000 1.005 37 N HN 1.588 nan 8.380 nan 0.000 0.604 38 T N 0.025 114.558 114.554 -0.035 0.000 2.751 38 T HA 0.241 4.590 4.350 -0.002 0.000 0.290 38 T C 0.978 175.573 174.700 -0.175 0.000 0.919 38 T CA 0.526 62.576 62.100 -0.083 0.000 1.136 38 T CB 0.959 69.775 68.868 -0.087 0.000 0.875 38 T HN 0.301 nan 8.240 nan 0.000 0.532 39 T N 1.812 116.260 114.554 -0.176 0.000 3.609 39 T HA 0.402 4.751 4.350 -0.002 0.000 0.245 39 T C 0.498 174.958 174.700 -0.400 0.000 0.980 39 T CA -0.391 61.535 62.100 -0.291 0.000 0.940 39 T CB -1.159 67.642 68.868 -0.111 0.000 1.105 39 T HN 0.822 nan 8.240 nan 0.000 0.627 40 A N 0.916 123.486 122.820 -0.416 0.000 2.304 40 A HA 0.617 4.936 4.320 -0.002 0.000 0.323 40 A C 1.179 178.581 177.584 -0.303 0.000 1.195 40 A CA -0.852 51.012 52.037 -0.289 0.000 0.826 40 A CB 0.431 19.340 19.000 -0.152 0.000 1.184 40 A HN 0.562 nan 8.150 nan 0.000 0.496 41 I N 1.090 121.565 120.570 -0.158 0.000 2.597 41 I HA -0.270 3.899 4.170 -0.002 0.000 0.262 41 I C 1.860 177.996 176.117 0.033 0.000 1.194 41 I CA 1.368 62.666 61.300 -0.003 0.000 1.437 41 I CB -0.366 37.654 38.000 0.032 0.000 1.096 41 I HN 0.785 nan 8.210 nan 0.000 0.451 42 D N 2.174 122.563 120.400 -0.019 0.000 2.172 42 D HA -0.186 4.453 4.640 -0.002 0.000 0.196 42 D C 0.855 177.183 176.300 0.047 0.000 0.999 42 D CA 1.220 55.223 54.000 0.005 0.000 0.856 42 D CB 0.210 40.995 40.800 -0.025 0.000 0.934 42 D HN 0.370 nan 8.370 nan 0.000 0.453 43 K N 1.276 121.714 120.400 0.064 0.000 3.022 43 K HA 0.212 4.531 4.320 -0.002 0.000 0.178 43 K C -0.741 176.127 176.600 0.446 0.000 1.089 43 K CA -0.255 56.137 56.287 0.175 0.000 0.916 43 K CB 1.219 33.793 32.500 0.123 0.000 1.159 43 K HN 0.143 nan 8.250 nan 0.000 0.592 44 E N 2.318 122.779 120.200 0.434 0.000 2.134 44 E HA 0.235 4.584 4.350 -0.002 0.000 0.278 44 E C 0.437 177.208 176.600 0.284 0.000 0.959 44 E CA -0.293 56.424 56.400 0.529 0.000 0.783 44 E CB 0.657 30.658 29.700 0.502 0.000 1.095 44 E HN 0.279 nan 8.360 nan 0.000 0.399 45 I N 2.568 123.272 120.570 0.223 0.000 3.265 45 I HA 0.335 4.504 4.170 -0.002 0.000 0.282 45 I C 0.641 176.855 176.117 0.161 0.000 1.207 45 I CA -0.059 61.359 61.300 0.196 0.000 1.449 45 I CB 0.384 38.515 38.000 0.218 0.000 1.121 45 I HN 0.406 nan 8.210 nan 0.000 0.442 46 A N 1.484 124.394 122.820 0.149 0.000 2.582 46 A HA 0.698 5.017 4.320 -0.002 0.000 0.297 46 A C -0.881 176.800 177.584 0.162 0.000 1.059 46 A CA -0.563 51.578 52.037 0.173 0.000 0.705 46 A CB 1.686 20.815 19.000 0.215 0.000 1.279 46 A HN 0.193 nan 8.150 nan 0.000 0.404 47 R N 1.937 122.543 120.500 0.176 0.000 2.539 47 R HA 0.540 4.879 4.340 -0.002 0.000 0.295 47 R C -2.088 174.217 176.300 0.010 0.000 1.138 47 R CA -0.398 55.797 56.100 0.158 0.000 0.936 47 R CB 0.875 31.315 30.300 0.233 0.000 1.182 47 R HN 0.802 nan 8.270 nan 0.000 0.459 48 F N 4.778 124.669 119.950 -0.098 0.000 2.425 48 F HA 0.586 5.112 4.527 -0.003 0.000 0.331 48 F C -1.094 174.364 175.800 -0.569 0.000 1.085 48 F CA -0.613 57.211 58.000 -0.295 0.000 1.028 48 F CB 1.648 40.717 39.000 0.115 0.000 1.177 48 F HN 0.125 nan 8.300 nan 0.000 0.487 49 V N 7.296 126.638 119.914 -0.954 0.000 2.443 49 V HA 0.325 4.444 4.120 -0.002 0.000 0.293 49 V C -2.010 173.777 176.094 -0.512 0.000 1.021 49 V CA -1.533 60.423 62.300 -0.574 0.000 0.848 49 V CB 1.228 32.829 31.823 -0.369 0.000 0.998 49 V HN 0.647 nan 8.190 nan 0.000 0.424 50 P HA -0.135 nan 4.420 nan 0.000 0.199 50 P C 1.338 178.607 177.300 -0.051 0.000 1.118 50 P CA 1.382 64.494 63.100 0.021 0.000 0.913 50 P CB 0.032 31.748 31.700 0.027 0.000 0.738 51 N N -0.652 118.025 118.700 -0.039 0.000 2.299 51 N HA -0.161 4.578 4.740 -0.002 0.000 0.201 51 N C -0.008 175.474 175.510 -0.046 0.000 0.973 51 N CA 1.279 54.312 53.050 -0.030 0.000 0.927 51 N CB -0.342 38.131 38.487 -0.023 0.000 1.013 51 N HN 0.141 nan 8.380 nan 0.000 0.490 52 S N 0.576 116.219 115.700 -0.094 0.000 2.539 52 S HA 0.143 4.612 4.470 -0.002 0.000 0.185 52 S C -1.082 173.398 174.600 -0.201 0.000 1.181 52 S CA -0.731 57.410 58.200 -0.098 0.000 1.216 52 S CB 0.374 63.544 63.200 -0.050 0.000 1.476 52 S HN 0.231 nan 8.310 nan 0.000 0.395 53 N N 2.625 121.175 118.700 -0.250 0.000 1.531 53 N HA -0.062 4.677 4.740 -0.002 0.000 0.357 53 N C -0.477 174.752 175.510 -0.469 0.000 1.248 53 N CA 1.191 53.981 53.050 -0.434 0.000 0.793 53 N CB -0.274 38.128 38.487 -0.142 0.000 1.023 53 N HN 0.673 nan 8.380 nan 0.000 0.521 54 M N 1.813 120.929 119.600 -0.807 0.000 2.484 54 M HA 0.246 4.725 4.480 -0.002 0.000 0.292 54 M C -1.866 173.910 176.300 -0.873 0.000 1.123 54 M CA -0.544 54.398 55.300 -0.597 0.000 0.910 54 M CB 1.363 33.783 32.600 -0.300 0.000 1.782 54 M HN 0.191 nan 8.290 nan 0.000 0.512 55 N N 4.109 122.528 118.700 -0.470 0.000 2.645 55 N HA 0.525 5.264 4.740 -0.002 0.000 0.233 55 N C -1.905 173.499 175.510 -0.176 0.000 1.058 55 N CA 0.069 52.928 53.050 -0.318 0.000 0.942 55 N CB 0.058 38.501 38.487 -0.074 0.000 1.210 55 N HN 0.415 nan 8.380 nan 0.000 0.512 56 F N -0.932 119.017 119.950 -0.002 0.000 2.443 56 F HA 0.545 5.071 4.527 -0.002 0.000 0.335 56 F C 1.130 176.961 175.800 0.052 0.000 1.104 56 F CA -1.298 56.710 58.000 0.014 0.000 1.013 56 F CB 1.169 40.168 39.000 -0.002 0.000 1.136 56 F HN 0.018 nan 8.300 nan 0.000 0.470 57 T N 0.798 115.492 114.554 0.234 0.000 2.944 57 T HA 0.760 5.109 4.350 -0.002 0.000 0.284 57 T C 0.224 175.030 174.700 0.176 0.000 1.010 57 T CA -0.274 61.931 62.100 0.175 0.000 1.025 57 T CB 1.342 70.285 68.868 0.125 0.000 1.079 57 T HN 0.897 nan 8.240 nan 0.000 0.516 58 G N 0.242 109.144 108.800 0.170 0.000 2.753 58 G HA2 0.329 4.288 3.960 -0.002 0.000 0.285 58 G HA3 0.329 4.288 3.960 -0.002 0.000 0.285 58 G C -0.093 174.899 174.900 0.154 0.000 1.344 58 G CA -0.609 44.595 45.100 0.173 0.000 1.050 58 G HN 0.781 nan 8.290 nan 0.000 0.532 59 Q N -0.133 119.755 119.800 0.148 0.000 2.271 59 Q HA 0.357 4.696 4.340 -0.002 0.000 0.206 59 Q C 0.182 176.273 176.000 0.151 0.000 0.860 59 Q CA -0.272 55.608 55.803 0.129 0.000 0.991 59 Q CB -0.631 28.171 28.738 0.106 0.000 1.232 59 Q HN 0.500 nan 8.270 nan 0.000 0.410 60 A N 0.594 123.518 122.820 0.173 0.000 2.311 60 A HA 0.255 4.574 4.320 -0.002 0.000 0.306 60 A C -0.233 177.500 177.584 0.248 0.000 1.189 60 A CA -0.680 51.478 52.037 0.202 0.000 0.791 60 A CB 0.391 19.518 19.000 0.213 0.000 1.172 60 A HN 0.515 nan 8.150 nan 0.000 0.481 61 Y N 2.378 122.727 120.300 0.082 0.000 2.725 61 Y HA -0.424 4.125 4.550 -0.001 0.000 0.225 61 Y C 2.270 178.180 175.900 0.017 0.000 1.436 61 Y CA 2.360 60.493 58.100 0.055 0.000 0.920 61 Y CB -1.089 37.416 38.460 0.074 0.000 0.673 61 Y HN 1.220 nan 8.280 nan 0.000 0.564 62 S N -0.728 115.050 115.700 0.131 0.000 3.420 62 S HA -0.260 4.209 4.470 -0.002 0.000 0.367 62 S C 1.303 175.861 174.600 -0.070 0.000 1.063 62 S CA 0.987 59.188 58.200 0.001 0.000 1.073 62 S CB -1.464 61.753 63.200 0.029 0.000 0.905 62 S HN 0.918 nan 8.310 nan 0.000 0.485 63 G N 0.449 109.172 108.800 -0.128 0.000 2.551 63 G HA2 0.248 4.207 3.960 -0.002 0.000 0.216 63 G HA3 0.248 4.207 3.960 -0.002 0.000 0.216 63 G C 0.487 175.299 174.900 -0.146 0.000 1.137 63 G CA 0.264 45.257 45.100 -0.177 0.000 0.798 63 G HN 0.754 nan 8.290 nan 0.000 0.536 64 R N 0.241 120.632 120.500 -0.183 0.000 2.714 64 R HA 0.427 4.766 4.340 -0.002 0.000 0.214 64 R C -1.353 174.700 176.300 -0.411 0.000 1.474 64 R CA -0.312 55.662 56.100 -0.210 0.000 1.435 64 R CB -0.146 30.074 30.300 -0.134 0.000 1.517 64 R HN 0.246 nan 8.270 nan 0.000 0.748 65 E N 1.235 121.219 120.200 -0.359 0.000 2.366 65 E HA 0.602 4.951 4.350 -0.002 0.000 0.278 65 E C -1.104 175.379 176.600 -0.195 0.000 0.923 65 E CA -0.981 55.145 56.400 -0.457 0.000 0.761 65 E CB 2.774 32.124 29.700 -0.583 0.000 1.231 65 E HN 0.094 nan 8.360 nan 0.000 0.443 66 I N 1.987 122.487 120.570 -0.117 0.000 2.692 66 I HA 0.366 4.535 4.170 -0.002 0.000 0.293 66 I C -1.147 175.074 176.117 0.174 0.000 1.200 66 I CA -0.627 60.698 61.300 0.042 0.000 1.036 66 I CB 2.040 40.102 38.000 0.104 0.000 1.258 66 I HN 0.498 nan 8.210 nan 0.000 0.421 67 I N 5.428 126.120 120.570 0.204 0.000 2.566 67 I HA 0.524 4.693 4.170 -0.002 0.000 0.303 67 I C -1.364 174.957 176.117 0.340 0.000 0.983 67 I CA 0.003 61.487 61.300 0.306 0.000 1.235 67 I CB 0.977 39.167 38.000 0.317 0.000 1.386 67 I HN 0.449 nan 8.210 nan 0.000 0.494 68 Y N 2.856 123.092 120.300 -0.106 0.000 2.633 68 Y HA 0.285 4.835 4.550 -0.001 0.000 0.339 68 Y C 1.395 177.025 175.900 -0.450 0.000 1.045 68 Y CA -0.798 57.181 58.100 -0.202 0.000 1.098 68 Y CB 1.975 40.339 38.460 -0.160 0.000 1.296 68 Y HN 0.588 nan 8.280 nan 0.000 0.494 69 S N -0.193 115.317 115.700 -0.317 0.000 2.402 69 S HA -0.174 4.295 4.470 -0.002 0.000 0.229 69 S C 1.129 175.619 174.600 -0.184 0.000 1.021 69 S CA 1.285 59.198 58.200 -0.478 0.000 0.974 69 S CB -0.350 62.722 63.200 -0.212 0.000 0.800 69 S HN 0.754 nan 8.310 nan 0.000 0.484 70 N N 1.863 120.485 118.700 -0.130 0.000 2.521 70 N HA 0.106 4.845 4.740 -0.002 0.000 0.188 70 N C 0.960 176.274 175.510 -0.327 0.000 1.146 70 N CA 0.709 53.683 53.050 -0.126 0.000 0.893 70 N CB -0.685 37.764 38.487 -0.064 0.000 0.975 70 N HN 0.515 nan 8.380 nan 0.000 0.451 71 G N -0.229 108.189 108.800 -0.636 0.000 2.326 71 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.286 71 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.286 71 G C -0.585 174.016 174.900 -0.498 0.000 1.096 71 G CA 0.270 44.601 45.100 -1.280 0.000 1.003 71 G HN 0.449 nan 8.290 nan 0.000 0.503 72 S N -1.261 114.331 115.700 -0.178 0.000 2.632 72 S HA 0.834 5.303 4.470 -0.002 0.000 0.289 72 S C -0.570 174.037 174.600 0.011 0.000 1.115 72 S CA -0.811 57.380 58.200 -0.015 0.000 0.889 72 S CB 2.467 65.520 63.200 -0.245 0.000 1.116 72 S HN 0.921 nan 8.310 nan 0.000 0.486 73 L N 2.317 123.444 121.223 -0.161 0.000 2.376 73 L HA 0.642 4.981 4.340 -0.002 0.000 0.275 73 L C -1.097 175.562 176.870 -0.353 0.000 0.987 73 L CA -0.620 54.024 54.840 -0.327 0.000 0.828 73 L CB 1.408 42.970 42.059 -0.827 0.000 1.249 73 L HN 0.687 nan 8.230 nan 0.000 0.409 74 L N 4.150 125.239 121.223 -0.224 0.000 2.379 74 L HA 0.594 4.933 4.340 -0.002 0.000 0.269 74 L C -1.553 175.222 176.870 -0.158 0.000 1.084 74 L CA 0.352 55.079 54.840 -0.188 0.000 0.802 74 L CB 1.210 43.219 42.059 -0.084 0.000 1.175 74 L HN 0.573 nan 8.230 nan 0.000 0.448 75 F N 3.190 122.976 119.950 -0.273 0.000 2.612 75 F HA 0.426 4.952 4.527 -0.001 0.000 0.332 75 F C -0.029 175.676 175.800 -0.158 0.000 1.167 75 F CA -0.491 57.366 58.000 -0.238 0.000 0.970 75 F CB 1.410 40.191 39.000 -0.364 0.000 1.234 75 F HN 0.583 nan 8.300 nan 0.000 0.453 76 Q N 4.399 124.198 119.800 -0.002 0.000 2.308 76 Q HA 0.385 4.724 4.340 -0.002 0.000 0.207 76 Q C 0.100 176.184 176.000 0.138 0.000 1.035 76 Q CA -0.991 54.832 55.803 0.034 0.000 1.008 76 Q CB 0.775 29.496 28.738 -0.029 0.000 1.168 76 Q HN 0.563 nan 8.270 nan 0.000 0.565 77 M N 1.409 121.064 119.600 0.091 0.000 3.474 77 M HA -0.240 4.239 4.480 -0.002 0.000 0.175 77 M C -0.786 175.629 176.300 0.191 0.000 1.444 77 M CA 0.606 55.971 55.300 0.109 0.000 0.928 77 M CB -1.827 30.818 32.600 0.075 0.000 1.316 77 M HN 0.389 nan 8.290 nan 0.000 0.536 78 I N 2.141 122.816 120.570 0.175 0.000 2.713 78 I HA 0.449 4.618 4.170 -0.002 0.000 0.300 78 I C 0.915 177.103 176.117 0.118 0.000 1.009 78 I CA 0.334 61.732 61.300 0.163 0.000 1.305 78 I CB 1.685 39.722 38.000 0.062 0.000 1.430 78 I HN 0.498 nan 8.210 nan 0.000 0.546 79 T N 3.758 118.374 114.554 0.104 0.000 2.894 79 T HA 0.245 4.594 4.350 -0.002 0.000 0.309 79 T C 0.790 175.512 174.700 0.035 0.000 1.208 79 T CA -0.534 61.611 62.100 0.075 0.000 1.016 79 T CB 1.526 70.453 68.868 0.097 0.000 1.192 79 T HN 0.673 nan 8.240 nan 0.000 0.491 80 M N 2.274 121.883 119.600 0.014 0.000 2.146 80 M HA -0.270 4.209 4.480 -0.002 0.000 0.251 80 M C 1.554 177.837 176.300 -0.029 0.000 1.083 80 M CA 1.973 57.261 55.300 -0.020 0.000 1.076 80 M CB -0.702 31.891 32.600 -0.011 0.000 1.332 80 M HN 0.478 nan 8.290 nan 0.000 0.400 81 K N -0.606 119.797 120.400 0.005 0.000 2.211 81 K HA -0.086 4.233 4.320 -0.002 0.000 0.203 81 K C 1.166 177.765 176.600 -0.001 0.000 1.050 81 K CA 1.415 57.703 56.287 0.003 0.000 0.945 81 K CB -0.495 32.027 32.500 0.038 0.000 0.732 81 K HN 0.496 nan 8.250 nan 0.000 0.451 82 D N 0.753 121.167 120.400 0.022 0.000 2.347 82 D HA 0.048 4.687 4.640 -0.002 0.000 0.213 82 D C 0.722 176.978 176.300 -0.074 0.000 0.985 82 D CA 0.112 54.130 54.000 0.031 0.000 0.879 82 D CB 0.095 40.898 40.800 0.006 0.000 0.919 82 D HN 0.145 nan 8.370 nan 0.000 0.526 83 M N -0.074 119.424 119.600 -0.170 0.000 2.240 83 M HA 0.289 4.768 4.480 -0.002 0.000 0.317 83 M C 0.747 176.802 176.300 -0.409 0.000 1.087 83 M CA 0.995 56.069 55.300 -0.376 0.000 1.176 83 M CB 0.454 32.906 32.600 -0.247 0.000 1.439 83 M HN 0.230 nan 8.290 nan 0.000 0.452 84 G N 1.236 109.678 108.800 -0.597 0.000 2.362 84 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.517 84 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.517 84 G C -1.339 173.305 174.900 -0.427 0.000 1.256 84 G CA -0.455 44.378 45.100 -0.446 0.000 1.027 84 G HN 1.054 nan 8.290 nan 0.000 0.491 85 V N -0.213 119.523 119.914 -0.297 0.000 2.686 85 V HA 0.845 4.964 4.120 -0.002 0.000 0.295 85 V C -0.548 175.420 176.094 -0.210 0.000 1.057 85 V CA -0.594 61.633 62.300 -0.121 0.000 1.012 85 V CB 1.069 32.852 31.823 -0.067 0.000 1.006 85 V HN 1.009 nan 8.190 nan 0.000 0.477 86 Y N 2.252 122.620 120.300 0.113 0.000 2.576 86 Y HA 0.726 5.276 4.550 -0.001 0.000 0.346 86 Y C 0.315 176.467 175.900 0.420 0.000 1.018 86 Y CA -0.631 57.615 58.100 0.244 0.000 1.050 86 Y CB 2.734 41.296 38.460 0.169 0.000 1.280 86 Y HN 0.656 nan 8.280 nan 0.000 0.474 87 T N 3.126 118.079 114.554 0.665 0.000 2.916 87 T HA 0.555 4.904 4.350 -0.002 0.000 0.298 87 T C -1.690 173.187 174.700 0.294 0.000 1.031 87 T CA -0.610 61.770 62.100 0.466 0.000 0.993 87 T CB 1.447 70.481 68.868 0.277 0.000 1.045 87 T HN 0.534 nan 8.240 nan 0.000 0.454 88 L N 2.410 123.460 121.223 -0.288 0.000 2.346 88 L HA 0.875 5.214 4.340 -0.002 0.000 0.274 88 L C -1.280 175.428 176.870 -0.270 0.000 1.007 88 L CA -0.382 54.009 54.840 -0.748 0.000 0.818 88 L CB 1.649 42.668 42.059 -1.735 0.000 1.284 88 L HN 0.461 nan 8.230 nan 0.000 0.424 89 D N 3.938 124.248 120.400 -0.151 0.000 2.738 89 D HA 0.631 5.270 4.640 -0.002 0.000 0.237 89 D C -1.263 175.051 176.300 0.023 0.000 1.123 89 D CA -0.240 53.772 54.000 0.019 0.000 0.856 89 D CB 2.092 43.008 40.800 0.195 0.000 1.552 89 D HN 0.585 nan 8.370 nan 0.000 0.480 90 M N 0.653 120.288 119.600 0.059 0.000 2.619 90 M HA 0.593 5.072 4.480 -0.002 0.000 0.297 90 M C -0.679 175.674 176.300 0.089 0.000 1.229 90 M CA -0.505 54.854 55.300 0.099 0.000 0.860 90 M CB 2.796 35.469 32.600 0.121 0.000 1.741 90 M HN 0.108 nan 8.290 nan 0.000 0.462 91 T N 0.270 114.867 114.554 0.072 0.000 3.012 91 T HA 0.592 4.941 4.350 -0.002 0.000 0.330 91 T C -2.140 172.584 174.700 0.039 0.000 1.321 91 T CA -1.076 61.057 62.100 0.054 0.000 1.067 91 T CB 1.647 70.534 68.868 0.031 0.000 1.235 91 T HN 0.765 nan 8.240 nan 0.000 0.479 92 D N 0.890 121.318 120.400 0.047 0.000 2.736 92 D HA 0.274 4.913 4.640 -0.002 0.000 0.243 92 D C -0.707 175.614 176.300 0.035 0.000 1.304 92 D CA -0.742 53.282 54.000 0.040 0.000 0.934 92 D CB 1.496 42.330 40.800 0.058 0.000 1.382 92 D HN 0.166 nan 8.370 nan 0.000 0.571 93 E N 1.098 121.307 120.200 0.015 0.000 2.271 93 E HA 0.148 4.497 4.350 -0.002 0.000 0.255 93 E C -0.015 176.599 176.600 0.023 0.000 1.177 93 E CA 0.629 57.031 56.400 0.003 0.000 0.946 93 E CB -0.172 29.524 29.700 -0.007 0.000 1.009 93 E HN 0.733 nan 8.360 nan 0.000 0.451 94 N N 2.023 120.745 118.700 0.036 0.000 2.476 94 N HA -0.058 4.681 4.740 -0.002 0.000 0.324 94 N C -1.409 174.203 175.510 0.171 0.000 1.114 94 N CA -0.212 52.891 53.050 0.088 0.000 1.978 94 N CB -0.041 38.504 38.487 0.096 0.000 2.208 94 N HN 0.343 nan 8.380 nan 0.000 1.160 95 Y N 0.872 121.181 120.300 0.015 0.000 2.522 95 Y HA 0.311 4.860 4.550 -0.002 0.000 0.326 95 Y C -1.700 174.213 175.900 0.022 0.000 1.198 95 Y CA -0.857 57.253 58.100 0.018 0.000 1.112 95 Y CB 1.091 39.561 38.460 0.017 0.000 1.342 95 Y HN -0.024 nan 8.280 nan 0.000 0.460 96 R N 5.195 125.615 120.500 -0.133 0.000 2.360 96 R HA 0.699 5.038 4.340 -0.002 0.000 0.318 96 R C -1.544 174.874 176.300 0.196 0.000 0.950 96 R CA -0.692 55.424 56.100 0.027 0.000 0.837 96 R CB 1.022 31.280 30.300 -0.071 0.000 1.165 96 R HN 0.765 nan 8.270 nan 0.000 0.458 97 R N 2.234 122.863 120.500 0.215 0.000 2.589 97 R HA 0.323 4.662 4.340 -0.002 0.000 0.293 97 R C 0.245 176.608 176.300 0.105 0.000 0.963 97 R CA -0.661 55.554 56.100 0.191 0.000 0.905 97 R CB 2.153 32.541 30.300 0.146 0.000 1.144 97 R HN 0.713 nan 8.270 nan 0.000 0.459 98 T N -0.305 114.303 114.554 0.089 0.000 3.031 98 T HA -0.077 4.272 4.350 -0.002 0.000 0.236 98 T C 0.679 175.396 174.700 0.029 0.000 1.005 98 T CA -0.286 61.852 62.100 0.063 0.000 1.230 98 T CB -0.161 68.749 68.868 0.071 0.000 0.913 98 T HN 0.594 nan 8.240 nan 0.000 0.419 99 Q N 1.312 121.133 119.800 0.036 0.000 2.330 99 Q HA -0.193 4.146 4.340 -0.002 0.000 0.371 99 Q C -0.224 175.780 176.000 0.006 0.000 1.269 99 Q CA 0.115 55.932 55.803 0.024 0.000 1.179 99 Q CB -1.094 27.655 28.738 0.019 0.000 1.403 99 Q HN 0.641 nan 8.270 nan 0.000 0.354 100 A N 1.298 124.128 122.820 0.017 0.000 2.985 100 A HA 0.251 4.570 4.320 -0.002 0.000 0.303 100 A C -0.022 177.631 177.584 0.115 0.000 1.048 100 A CA -0.481 51.566 52.037 0.016 0.000 1.016 100 A CB 0.590 19.528 19.000 -0.103 0.000 1.118 100 A HN 0.280 nan 8.150 nan 0.000 0.529 101 T N 0.557 115.167 114.554 0.092 0.000 2.853 101 T HA 0.393 4.742 4.350 -0.002 0.000 0.298 101 T C -0.301 174.481 174.700 0.137 0.000 0.978 101 T CA 0.423 62.586 62.100 0.105 0.000 1.152 101 T CB 0.861 69.770 68.868 0.067 0.000 0.914 101 T HN 0.408 nan 8.240 nan 0.000 0.539 102 V N 4.220 124.241 119.914 0.179 0.000 2.770 102 V HA 0.331 4.450 4.120 -0.002 0.000 0.280 102 V C -0.427 175.798 176.094 0.219 0.000 1.189 102 V CA -0.745 61.673 62.300 0.197 0.000 0.932 102 V CB 1.642 33.621 31.823 0.260 0.000 1.065 102 V HN 0.809 nan 8.190 nan 0.000 0.462 103 R N 4.439 125.008 120.500 0.116 0.000 2.711 103 R HA 0.873 5.212 4.340 -0.002 0.000 0.284 103 R C -1.293 174.995 176.300 -0.021 0.000 0.968 103 R CA -0.363 55.727 56.100 -0.016 0.000 0.924 103 R CB 2.087 32.311 30.300 -0.128 0.000 1.162 103 R HN 0.593 nan 8.270 nan 0.000 0.465 104 F N -0.678 119.098 119.950 -0.289 0.000 2.692 104 F HA 0.570 5.096 4.527 -0.001 0.000 0.320 104 F C -1.095 174.362 175.800 -0.572 0.000 1.123 104 F CA -1.120 56.676 58.000 -0.340 0.000 0.961 104 F CB 1.232 40.113 39.000 -0.199 0.000 1.383 104 F HN 0.303 nan 8.300 nan 0.000 0.483 105 H N 0.283 119.413 119.070 0.100 0.000 2.637 105 H HA 0.670 5.225 4.556 -0.002 0.000 0.363 105 H C -1.044 174.230 175.328 -0.091 0.000 1.131 105 H CA -0.859 55.127 56.048 -0.102 0.000 1.183 105 H CB 2.688 32.403 29.762 -0.079 0.000 1.637 105 H HN 0.637 nan 8.280 nan 0.000 0.531 106 V N 3.136 122.952 119.914 -0.162 0.000 2.834 106 V HA 0.305 4.424 4.120 -0.002 0.000 0.313 106 V C -0.532 175.296 176.094 -0.445 0.000 1.060 106 V CA -0.347 61.871 62.300 -0.137 0.000 0.989 106 V CB 1.630 33.413 31.823 -0.067 0.000 1.041 106 V HN 0.753 nan 8.190 nan 0.000 0.459 107 H N 2.830 121.939 119.070 0.065 0.000 2.974 107 H HA 0.374 4.929 4.556 -0.002 0.000 0.366 107 H C -1.126 174.220 175.328 0.030 0.000 1.155 107 H CA -0.730 55.343 56.048 0.041 0.000 1.186 107 H CB 2.076 31.860 29.762 0.036 0.000 1.799 107 H HN 0.503 nan 8.280 nan 0.000 0.541 108 Q N 3.486 123.387 119.800 0.168 0.000 2.294 108 Q HA 0.222 4.561 4.340 -0.002 0.000 0.257 108 Q C -2.191 173.858 176.000 0.082 0.000 0.955 108 Q CA -1.711 54.150 55.803 0.095 0.000 0.936 108 Q CB 1.346 30.126 28.738 0.070 0.000 1.188 108 Q HN 0.350 nan 8.270 nan 0.000 0.420 109 P HA -0.043 nan 4.420 nan 0.000 0.264 109 P C -0.090 177.223 177.300 0.022 0.000 1.183 109 P CA 0.113 63.234 63.100 0.035 0.000 0.763 109 P CB 0.530 32.248 31.700 0.029 0.000 0.807 110 V N 2.857 122.774 119.914 0.005 0.000 3.319 110 V HA 0.289 4.408 4.120 -0.002 0.000 0.303 110 V C 1.286 177.380 176.094 0.000 0.000 1.094 110 V CA 0.135 62.433 62.300 -0.002 0.000 1.106 110 V CB 0.542 32.352 31.823 -0.020 0.000 1.099 110 V HN 0.818 nan 8.190 nan 0.000 0.476 111 T N -0.036 114.518 114.554 0.000 0.000 2.942 111 T HA 0.577 4.926 4.350 -0.002 0.000 0.289 111 T C -0.554 174.148 174.700 0.003 0.000 1.044 111 T CA -0.798 61.304 62.100 0.004 0.000 1.023 111 T CB 1.715 70.589 68.868 0.010 0.000 1.123 111 T HN 0.664 nan 8.240 nan 0.000 0.512 112 Q N 1.755 121.561 119.800 0.009 0.000 2.327 112 Q HA 0.457 4.796 4.340 -0.002 0.000 0.254 112 Q C -2.085 173.938 176.000 0.039 0.000 0.952 112 Q CA -1.186 54.627 55.803 0.017 0.000 0.884 112 Q CB 0.782 29.532 28.738 0.020 0.000 1.224 112 Q HN 0.539 nan 8.270 nan 0.000 0.422 113 P HA 0.402 nan 4.420 nan 0.000 0.335 113 P C -1.226 176.209 177.300 0.224 0.000 1.388 113 P CA -0.196 62.954 63.100 0.083 0.000 0.859 113 P CB 0.362 32.059 31.700 -0.006 0.000 2.107 114 F N -1.794 118.148 119.950 -0.013 0.000 2.740 114 F HA 0.283 4.809 4.527 -0.002 0.000 0.288 114 F C -2.103 173.718 175.800 0.035 0.000 0.894 114 F CA -0.912 57.094 58.000 0.010 0.000 1.135 114 F CB -1.143 37.864 39.000 0.011 0.000 1.414 114 F HN -0.053 nan 8.300 nan 0.000 0.739 115 L N 4.955 125.998 121.223 -0.300 0.000 2.472 115 L HA 0.503 4.842 4.340 -0.002 0.000 0.260 115 L C 0.033 176.491 176.870 -0.687 0.000 1.209 115 L CA 0.444 55.084 54.840 -0.334 0.000 0.817 115 L CB 0.735 42.783 42.059 -0.019 0.000 1.106 115 L HN 0.736 nan 8.230 nan 0.000 0.479 116 Q N 0.434 119.986 119.800 -0.412 0.000 2.268 116 Q HA 0.633 4.972 4.340 -0.002 0.000 0.266 116 Q C -1.873 174.042 176.000 -0.140 0.000 1.006 116 Q CA -0.429 55.186 55.803 -0.314 0.000 0.824 116 Q CB 2.717 31.259 28.738 -0.327 0.000 1.306 116 Q HN 0.373 nan 8.270 nan 0.000 0.424 117 V N 1.149 121.010 119.914 -0.089 0.000 2.841 117 V HA 0.491 4.610 4.120 -0.002 0.000 0.310 117 V C -0.447 175.610 176.094 -0.063 0.000 1.090 117 V CA -0.690 61.559 62.300 -0.085 0.000 0.930 117 V CB 2.319 34.080 31.823 -0.103 0.000 1.014 117 V HN 0.701 nan 8.190 nan 0.000 0.425 118 T N 4.465 118.980 114.554 -0.065 0.000 2.801 118 T HA 0.447 4.796 4.350 -0.002 0.000 0.306 118 T C -0.151 174.515 174.700 -0.057 0.000 1.020 118 T CA -0.005 62.066 62.100 -0.048 0.000 0.948 118 T CB -0.332 68.513 68.868 -0.038 0.000 0.962 118 T HN 0.761 nan 8.240 nan 0.000 0.465 119 N N 2.451 121.121 118.700 -0.050 0.000 2.498 119 N HA -0.128 4.611 4.740 -0.002 0.000 0.275 119 N C 0.844 176.309 175.510 -0.074 0.000 1.306 119 N CA 0.316 53.334 53.050 -0.054 0.000 0.648 119 N CB -0.493 37.963 38.487 -0.052 0.000 0.918 119 N HN 0.566 nan 8.380 nan 0.000 0.520 120 T N 0.396 114.909 114.554 -0.068 0.000 2.929 120 T HA -0.060 4.289 4.350 -0.002 0.000 0.271 120 T C 0.722 175.373 174.700 -0.082 0.000 1.085 120 T CA 1.414 63.463 62.100 -0.085 0.000 1.125 120 T CB 0.055 68.888 68.868 -0.058 0.000 0.874 120 T HN 0.440 nan 8.240 nan 0.000 0.494 121 T N 3.009 117.526 114.554 -0.063 0.000 2.727 121 T HA 0.521 4.870 4.350 -0.002 0.000 0.298 121 T C -0.502 174.164 174.700 -0.057 0.000 0.942 121 T CA -0.375 61.691 62.100 -0.055 0.000 0.997 121 T CB 0.871 69.710 68.868 -0.048 0.000 0.917 121 T HN -0.072 nan 8.240 nan 0.000 0.487 122 V N 3.383 123.265 119.914 -0.053 0.000 3.078 122 V HA 0.507 4.626 4.120 -0.002 0.000 0.311 122 V C -0.141 175.945 176.094 -0.014 0.000 1.138 122 V CA -1.344 60.930 62.300 -0.044 0.000 1.007 122 V CB 2.512 34.296 31.823 -0.064 0.000 1.045 122 V HN 0.618 nan 8.190 nan 0.000 0.432 123 K N 1.089 121.485 120.400 -0.007 0.000 2.143 123 K HA 0.376 4.695 4.320 -0.002 0.000 0.272 123 K C -0.100 176.529 176.600 0.048 0.000 1.001 123 K CA -0.484 55.818 56.287 0.025 0.000 0.915 123 K CB 1.349 33.854 32.500 0.009 0.000 1.047 123 K HN 0.729 nan 8.250 nan 0.000 0.458 124 E N 2.992 123.254 120.200 0.103 0.000 2.417 124 E HA -0.074 4.275 4.350 -0.002 0.000 0.261 124 E C -0.214 176.414 176.600 0.046 0.000 1.000 124 E CA 0.405 56.855 56.400 0.083 0.000 0.919 124 E CB 0.072 29.840 29.700 0.114 0.000 0.955 124 E HN 0.487 nan 8.360 nan 0.000 0.455 125 L N 2.669 123.906 121.223 0.023 0.000 4.236 125 L HA -0.245 4.094 4.340 -0.002 0.000 0.399 125 L C -0.286 176.586 176.870 0.002 0.000 1.146 125 L CA 0.116 54.962 54.840 0.011 0.000 0.947 125 L CB -1.426 40.641 42.059 0.014 0.000 2.149 125 L HN 0.578 nan 8.230 nan 0.000 0.705 126 D N -0.555 119.842 120.400 -0.004 0.000 2.658 126 D HA 0.724 5.363 4.640 -0.002 0.000 0.243 126 D C 0.217 176.499 176.300 -0.029 0.000 1.159 126 D CA 0.522 54.513 54.000 -0.015 0.000 1.084 126 D CB 1.145 41.935 40.800 -0.016 0.000 1.227 126 D HN 0.124 nan 8.370 nan 0.000 0.636 127 S N -0.728 114.948 115.700 -0.040 0.000 2.600 127 S HA 0.834 5.303 4.470 -0.002 0.000 0.300 127 S C -1.066 173.488 174.600 -0.077 0.000 1.087 127 S CA -0.493 57.674 58.200 -0.055 0.000 0.965 127 S CB 1.354 64.524 63.200 -0.049 0.000 1.089 127 S HN 0.176 nan 8.310 nan 0.000 0.496 128 V N 0.754 120.609 119.914 -0.100 0.000 3.147 128 V HA 0.734 4.853 4.120 -0.002 0.000 0.306 128 V C -0.864 175.145 176.094 -0.142 0.000 1.209 128 V CA -0.690 61.529 62.300 -0.135 0.000 1.023 128 V CB 2.384 34.092 31.823 -0.191 0.000 1.059 128 V HN 1.049 nan 8.190 nan 0.000 0.435 129 T N 3.781 118.244 114.554 -0.152 0.000 3.422 129 T HA 0.386 4.735 4.350 -0.002 0.000 0.327 129 T C -0.722 173.883 174.700 -0.159 0.000 0.840 129 T CA -0.359 61.650 62.100 -0.152 0.000 1.126 129 T CB 0.207 69.015 68.868 -0.100 0.000 1.008 129 T HN 0.410 nan 8.240 nan 0.000 0.485 130 L N 2.938 124.016 121.223 -0.242 0.000 2.416 130 L HA 0.501 4.840 4.340 -0.002 0.000 0.272 130 L C 0.337 177.178 176.870 -0.049 0.000 1.161 130 L CA -0.081 54.649 54.840 -0.183 0.000 0.845 130 L CB 0.436 42.285 42.059 -0.350 0.000 1.119 130 L HN 0.507 nan 8.230 nan 0.000 0.464 131 T N 0.888 115.503 114.554 0.101 0.000 2.881 131 T HA 0.140 4.489 4.350 -0.002 0.000 0.291 131 T C -0.506 174.293 174.700 0.165 0.000 0.990 131 T CA -0.430 61.763 62.100 0.155 0.000 0.976 131 T CB 1.502 70.383 68.868 0.022 0.000 0.970 131 T HN 0.671 nan 8.240 nan 0.000 0.438 132 c N 5.819 124.557 118.600 0.229 0.000 2.192 132 c HA 0.541 5.110 4.570 -0.002 0.000 0.337 132 c C 0.406 174.470 174.090 -0.045 0.000 1.103 132 c CA -0.823 55.497 56.329 -0.014 0.000 1.581 132 c CB -2.283 40.052 42.510 -0.291 0.000 2.070 132 c HN 0.865 nan 8.230 nan 0.000 0.485 133 L N 5.561 126.734 121.223 -0.083 0.000 2.477 133 L HA 0.337 4.676 4.340 -0.002 0.000 0.272 133 L C 0.536 177.445 176.870 0.065 0.000 1.157 133 L CA 1.135 55.980 54.840 0.008 0.000 0.889 133 L CB 0.781 42.874 42.059 0.056 0.000 1.158 133 L HN 0.778 nan 8.230 nan 0.000 0.473 134 S N 3.719 119.448 115.700 0.049 0.000 2.556 134 S HA 0.525 4.994 4.470 -0.002 0.000 0.271 134 S C -0.989 173.634 174.600 0.039 0.000 1.135 134 S CA -0.838 57.386 58.200 0.040 0.000 0.858 134 S CB 1.192 64.392 63.200 0.000 0.000 1.114 134 S HN 0.664 nan 8.310 nan 0.000 0.468 135 N N 2.462 121.183 118.700 0.036 0.000 2.682 135 N HA 0.478 5.217 4.740 -0.002 0.000 0.252 135 N C -2.239 173.284 175.510 0.021 0.000 1.081 135 N CA -0.415 52.652 53.050 0.030 0.000 0.844 135 N CB 0.867 39.374 38.487 0.033 0.000 1.167 135 N HN 0.453 nan 8.380 nan 0.000 0.523 136 D N 1.867 122.276 120.400 0.016 0.000 2.625 136 D HA 0.231 4.870 4.640 -0.002 0.000 0.203 136 D C -1.123 175.184 176.300 0.012 0.000 1.230 136 D CA -0.208 53.800 54.000 0.014 0.000 0.784 136 D CB 1.570 42.375 40.800 0.008 0.000 1.936 136 D HN 0.221 nan 8.370 nan 0.000 0.522 137 I N 1.025 121.605 120.570 0.015 0.000 2.436 137 I HA 0.655 4.824 4.170 -0.002 0.000 0.289 137 I C 0.419 176.546 176.117 0.018 0.000 1.010 137 I CA -0.444 60.864 61.300 0.013 0.000 1.098 137 I CB 2.111 40.118 38.000 0.013 0.000 1.266 137 I HN 0.604 nan 8.210 nan 0.000 0.434 138 G N 4.775 113.583 108.800 0.013 0.000 2.237 138 G HA2 0.278 4.237 3.960 -0.002 0.000 0.234 138 G HA3 0.278 4.237 3.960 -0.002 0.000 0.234 138 G C -0.842 174.060 174.900 0.003 0.000 1.842 138 G CA -0.261 44.850 45.100 0.018 0.000 1.208 138 G HN 0.890 nan 8.290 nan 0.000 0.644 139 A N 0.816 123.630 122.820 -0.010 0.000 2.322 139 A HA 0.915 5.234 4.320 -0.002 0.000 0.327 139 A C 0.113 177.673 177.584 -0.040 0.000 1.134 139 A CA -0.789 51.230 52.037 -0.029 0.000 0.831 139 A CB 1.821 20.804 19.000 -0.030 0.000 1.288 139 A HN 1.162 nan 8.150 nan 0.000 0.472 140 N N 0.914 119.578 118.700 -0.060 0.000 2.751 140 N HA 0.265 5.004 4.740 -0.002 0.000 0.234 140 N C -1.562 173.890 175.510 -0.096 0.000 1.403 140 N CA -0.181 52.830 53.050 -0.066 0.000 0.747 140 N CB 0.067 38.513 38.487 -0.069 0.000 1.326 140 N HN 0.552 nan 8.380 nan 0.000 0.532 141 I N 0.888 121.389 120.570 -0.116 0.000 2.519 141 I HA 0.247 4.416 4.170 -0.002 0.000 0.287 141 I C 0.310 176.293 176.117 -0.224 0.000 1.047 141 I CA -0.154 61.017 61.300 -0.214 0.000 1.381 141 I CB 1.166 39.006 38.000 -0.265 0.000 1.417 141 I HN 0.262 nan 8.210 nan 0.000 0.540 142 Q N 4.547 124.162 119.800 -0.307 0.000 2.347 142 Q HA 0.319 4.658 4.340 -0.002 0.000 0.271 142 Q C -1.891 173.938 176.000 -0.284 0.000 1.064 142 Q CA -0.737 54.947 55.803 -0.198 0.000 0.800 142 Q CB 2.305 30.986 28.738 -0.096 0.000 1.304 142 Q HN 0.506 nan 8.270 nan 0.000 0.438 143 W N 4.097 125.395 121.300 -0.003 0.000 2.316 143 W HA 0.350 5.009 4.660 -0.001 0.000 0.308 143 W C -0.825 175.686 176.519 -0.013 0.000 1.106 143 W CA -0.619 56.722 57.345 -0.005 0.000 1.262 143 W CB 0.812 30.270 29.460 -0.003 0.000 1.233 143 W HN 0.259 nan 8.180 nan 0.000 0.447 144 L N 4.931 126.302 121.223 0.246 0.000 2.322 144 L HA 0.500 4.839 4.340 -0.002 0.000 0.279 144 L C -0.550 176.401 176.870 0.135 0.000 1.036 144 L CA -1.360 53.571 54.840 0.151 0.000 0.807 144 L CB 0.360 42.475 42.059 0.094 0.000 1.226 144 L HN 0.223 nan 8.230 nan 0.000 0.433 145 F N 3.772 123.636 119.950 -0.143 0.000 2.493 145 F HA 0.424 4.950 4.527 -0.002 0.000 0.329 145 F C 0.650 176.367 175.800 -0.138 0.000 1.126 145 F CA -1.339 56.463 58.000 -0.331 0.000 0.937 145 F CB 0.861 39.556 39.000 -0.507 0.000 1.146 145 F HN 0.645 nan 8.300 nan 0.000 0.442 146 N N 3.128 122.152 118.700 0.539 0.000 2.708 146 N HA -0.255 4.484 4.740 -0.002 0.000 0.249 146 N C 0.225 175.799 175.510 0.105 0.000 1.097 146 N CA 1.467 54.671 53.050 0.257 0.000 0.710 146 N CB -1.324 37.209 38.487 0.077 0.000 1.032 146 N HN 0.751 nan 8.380 nan 0.000 0.551 147 S N -3.142 112.624 115.700 0.110 0.000 3.695 147 S HA -0.251 4.218 4.470 -0.002 0.000 0.310 147 S C 0.040 174.658 174.600 0.030 0.000 1.166 147 S CA 1.296 59.533 58.200 0.062 0.000 0.882 147 S CB -1.433 61.797 63.200 0.049 0.000 0.949 147 S HN 0.737 nan 8.310 nan 0.000 0.540 148 Q N -0.426 119.390 119.800 0.026 0.000 2.534 148 Q HA 0.513 4.852 4.340 -0.002 0.000 0.290 148 Q C -1.005 175.003 176.000 0.014 0.000 0.991 148 Q CA -0.772 55.030 55.803 -0.002 0.000 0.783 148 Q CB 1.852 30.564 28.738 -0.043 0.000 1.470 148 Q HN 0.327 nan 8.270 nan 0.000 0.406 149 S N 1.522 117.226 115.700 0.007 0.000 2.546 149 S HA 0.034 4.503 4.470 -0.002 0.000 0.290 149 S C -0.174 174.444 174.600 0.030 0.000 1.262 149 S CA -0.348 57.868 58.200 0.027 0.000 1.083 149 S CB 0.066 63.276 63.200 0.016 0.000 0.859 149 S HN 0.368 nan 8.310 nan 0.000 0.495 150 L N 4.264 125.534 121.223 0.079 0.000 2.530 150 L HA 0.089 4.428 4.340 -0.002 0.000 0.273 150 L C 1.449 178.355 176.870 0.059 0.000 1.141 150 L CA 0.385 55.278 54.840 0.088 0.000 0.905 150 L CB -0.179 41.944 42.059 0.106 0.000 1.202 150 L HN 0.845 nan 8.230 nan 0.000 0.473 151 Q N 4.141 123.959 119.800 0.030 0.000 2.308 151 Q HA -0.132 4.207 4.340 -0.002 0.000 0.209 151 Q C -0.018 176.000 176.000 0.030 0.000 0.985 151 Q CA 0.463 56.277 55.803 0.019 0.000 0.881 151 Q CB 0.016 28.755 28.738 0.001 0.000 0.917 151 Q HN 0.726 nan 8.270 nan 0.000 0.443 152 L N 0.683 121.928 121.223 0.038 0.000 2.728 152 L HA -0.259 4.080 4.340 -0.002 0.000 0.527 152 L C 0.049 176.931 176.870 0.020 0.000 1.002 152 L CA 1.060 55.918 54.840 0.030 0.000 1.273 152 L CB -1.009 41.075 42.059 0.041 0.000 1.435 152 L HN 0.434 nan 8.230 nan 0.000 0.711 153 T N -1.133 113.430 114.554 0.014 0.000 2.626 153 T HA 0.447 4.796 4.350 -0.002 0.000 0.279 153 T C 0.725 175.428 174.700 0.005 0.000 0.983 153 T CA -0.041 62.065 62.100 0.011 0.000 1.059 153 T CB 1.425 70.302 68.868 0.015 0.000 1.396 153 T HN 0.673 nan 8.240 nan 0.000 0.519 154 E N 0.474 120.676 120.200 0.004 0.000 2.051 154 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 154 E C 1.990 178.588 176.600 -0.003 0.000 0.991 154 E CA 1.184 57.585 56.400 0.001 0.000 0.799 154 E CB -0.210 29.491 29.700 0.001 0.000 0.748 154 E HN 0.628 nan 8.360 nan 0.000 0.449 155 R N 0.572 121.071 120.500 -0.001 0.000 2.339 155 R HA 0.049 4.388 4.340 -0.002 0.000 0.199 155 R C 0.520 176.811 176.300 -0.015 0.000 1.018 155 R CA 0.143 56.240 56.100 -0.006 0.000 1.036 155 R CB -0.220 30.081 30.300 0.000 0.000 0.899 155 R HN 0.168 nan 8.270 nan 0.000 0.473 156 M N 0.554 120.143 119.600 -0.018 0.000 2.573 156 M HA 0.391 4.870 4.480 -0.002 0.000 0.309 156 M C -0.733 175.544 176.300 -0.039 0.000 1.202 156 M CA -0.656 54.621 55.300 -0.038 0.000 0.975 156 M CB 2.261 34.835 32.600 -0.042 0.000 1.600 156 M HN -0.181 nan 8.290 nan 0.000 0.479 157 T N 2.833 117.352 114.554 -0.058 0.000 3.172 157 T HA 0.629 4.978 4.350 -0.002 0.000 0.320 157 T C -1.318 173.348 174.700 -0.056 0.000 1.085 157 T CA -0.820 61.254 62.100 -0.043 0.000 1.052 157 T CB 1.538 70.384 68.868 -0.036 0.000 1.107 157 T HN 0.644 nan 8.240 nan 0.000 0.458 158 L N 0.996 122.204 121.223 -0.025 0.000 2.464 158 L HA 1.009 5.348 4.340 -0.002 0.000 0.266 158 L C 0.004 176.896 176.870 0.037 0.000 0.965 158 L CA -0.608 54.230 54.840 -0.003 0.000 0.833 158 L CB 2.011 44.075 42.059 0.008 0.000 1.296 158 L HN 0.660 nan 8.230 nan 0.000 0.405 159 S N 0.817 116.545 115.700 0.047 0.000 3.255 159 S HA 0.538 5.007 4.470 -0.002 0.000 0.305 159 S C -0.139 174.500 174.600 0.064 0.000 1.067 159 S CA -0.543 57.686 58.200 0.048 0.000 0.966 159 S CB 0.474 63.691 63.200 0.027 0.000 1.366 159 S HN 0.790 nan 8.310 nan 0.000 0.717 160 Q N 1.110 120.938 119.800 0.046 0.000 2.417 160 Q HA -0.205 4.134 4.340 -0.002 0.000 0.368 160 Q C -0.918 175.114 176.000 0.054 0.000 1.359 160 Q CA 0.743 56.572 55.803 0.043 0.000 1.122 160 Q CB -2.162 26.600 28.738 0.041 0.000 1.295 160 Q HN 0.699 nan 8.270 nan 0.000 0.337 161 N N 1.664 120.392 118.700 0.047 0.000 2.666 161 N HA -0.289 4.450 4.740 -0.002 0.000 0.274 161 N C -0.294 175.254 175.510 0.065 0.000 1.043 161 N CA 0.352 53.429 53.050 0.044 0.000 0.782 161 N CB -0.321 38.181 38.487 0.025 0.000 0.912 161 N HN 0.660 nan 8.380 nan 0.000 0.556 162 N N -1.898 116.867 118.700 0.109 0.000 2.809 162 N HA -0.239 4.500 4.740 -0.002 0.000 0.244 162 N C 0.931 176.614 175.510 0.287 0.000 1.018 162 N CA 1.359 54.530 53.050 0.201 0.000 0.917 162 N CB -1.230 37.329 38.487 0.121 0.000 1.130 162 N HN 0.494 nan 8.380 nan 0.000 0.591 163 S N -0.062 115.745 115.700 0.179 0.000 2.344 163 S HA 0.081 4.550 4.470 -0.002 0.000 0.217 163 S C 0.921 175.716 174.600 0.325 0.000 1.033 163 S CA 0.681 58.990 58.200 0.181 0.000 1.017 163 S CB 0.125 63.382 63.200 0.094 0.000 0.941 163 S HN 0.352 nan 8.310 nan 0.000 0.430 164 I N 2.772 123.463 120.570 0.202 0.000 2.371 164 I HA 0.303 4.472 4.170 -0.002 0.000 0.290 164 I C -0.699 175.449 176.117 0.052 0.000 1.028 164 I CA -0.476 60.901 61.300 0.130 0.000 1.345 164 I CB 0.962 38.992 38.000 0.050 0.000 1.407 164 I HN 0.163 nan 8.210 nan 0.000 0.501 165 L N 7.962 129.108 121.223 -0.128 0.000 2.333 165 L HA 0.554 4.893 4.340 -0.002 0.000 0.280 165 L C -0.547 176.145 176.870 -0.296 0.000 1.004 165 L CA -0.527 54.087 54.840 -0.376 0.000 0.820 165 L CB 1.472 42.865 42.059 -1.111 0.000 1.247 165 L HN 0.688 nan 8.230 nan 0.000 0.416 166 R N 5.727 126.106 120.500 -0.202 0.000 2.435 166 R HA 0.639 4.978 4.340 -0.002 0.000 0.308 166 R C -1.572 174.653 176.300 -0.125 0.000 0.975 166 R CA -0.525 55.486 56.100 -0.147 0.000 0.867 166 R CB 0.806 31.051 30.300 -0.093 0.000 1.171 166 R HN 0.791 nan 8.270 nan 0.000 0.470 167 I N 3.936 124.430 120.570 -0.127 0.000 2.365 167 I HA 0.315 4.484 4.170 -0.002 0.000 0.291 167 I C -0.513 175.566 176.117 -0.065 0.000 1.004 167 I CA -0.033 61.216 61.300 -0.084 0.000 1.311 167 I CB 1.486 39.442 38.000 -0.073 0.000 1.401 167 I HN 0.651 nan 8.210 nan 0.000 0.491 168 D N 8.443 128.818 120.400 -0.042 0.000 2.530 168 D HA 0.127 4.766 4.640 -0.002 0.000 0.193 168 D C -3.026 173.262 176.300 -0.019 0.000 1.243 168 D CA -1.030 52.951 54.000 -0.032 0.000 0.803 168 D CB 2.350 43.129 40.800 -0.036 0.000 1.955 168 D HN 0.084 nan 8.370 nan 0.000 0.529 169 P HA 0.333 nan 4.420 nan 0.000 0.279 169 P C 0.407 177.704 177.300 -0.005 0.000 1.239 169 P CA -0.461 62.634 63.100 -0.009 0.000 0.789 169 P CB 0.915 32.614 31.700 -0.003 0.000 0.933 170 I N 0.929 121.494 120.570 -0.007 0.000 2.764 170 I HA 0.468 4.637 4.170 -0.002 0.000 0.294 170 I C 0.577 176.704 176.117 0.016 0.000 1.045 170 I CA -0.624 60.675 61.300 -0.002 0.000 1.340 170 I CB 0.391 38.378 38.000 -0.022 0.000 1.436 170 I HN 0.386 nan 8.210 nan 0.000 0.567 171 K N 4.047 124.465 120.400 0.031 0.000 2.523 171 K HA 0.429 4.748 4.320 -0.002 0.000 0.257 171 K C 0.410 177.037 176.600 0.046 0.000 0.932 171 K CA -0.926 55.379 56.287 0.029 0.000 0.812 171 K CB 2.192 34.705 32.500 0.021 0.000 1.326 171 K HN 0.761 nan 8.250 nan 0.000 0.433 172 R N 1.412 121.923 120.500 0.019 0.000 2.208 172 R HA -0.325 4.014 4.340 -0.002 0.000 0.262 172 R C 1.468 177.817 176.300 0.082 0.000 1.166 172 R CA 2.278 58.396 56.100 0.030 0.000 0.987 172 R CB -0.747 29.511 30.300 -0.071 0.000 0.887 172 R HN 0.899 nan 8.270 nan 0.000 0.459 173 E N 1.388 121.634 120.200 0.078 0.000 2.147 173 E HA -0.224 4.125 4.350 -0.002 0.000 0.199 173 E C 0.830 177.600 176.600 0.283 0.000 1.005 173 E CA 1.782 58.258 56.400 0.126 0.000 0.810 173 E CB -0.166 29.591 29.700 0.095 0.000 0.736 173 E HN 0.433 nan 8.360 nan 0.000 0.460 174 D N 0.264 120.830 120.400 0.276 0.000 2.390 174 D HA -0.056 4.583 4.640 -0.002 0.000 0.235 174 D C -0.100 176.373 176.300 0.290 0.000 1.040 174 D CA 0.586 54.798 54.000 0.354 0.000 0.923 174 D CB -0.077 40.814 40.800 0.152 0.000 0.886 174 D HN 0.168 nan 8.370 nan 0.000 0.532 175 A N 1.105 124.102 122.820 0.294 0.000 2.655 175 A HA 0.500 4.819 4.320 -0.002 0.000 0.297 175 A C 0.873 178.678 177.584 0.368 0.000 1.461 175 A CA 0.252 52.425 52.037 0.226 0.000 1.146 175 A CB -0.120 18.980 19.000 0.167 0.000 1.108 175 A HN 0.242 nan 8.150 nan 0.000 0.550 176 G N 1.456 110.461 108.800 0.342 0.000 2.430 176 G HA2 0.521 4.480 3.960 -0.002 0.000 0.300 176 G HA3 0.521 4.480 3.960 -0.002 0.000 0.300 176 G C -1.277 173.821 174.900 0.331 0.000 1.330 176 G CA -0.523 44.880 45.100 0.506 0.000 0.813 176 G HN 0.737 nan 8.290 nan 0.000 0.487 177 E N -0.042 120.388 120.200 0.384 0.000 2.113 177 E HA 0.534 4.883 4.350 -0.002 0.000 0.273 177 E C -1.355 175.492 176.600 0.413 0.000 0.924 177 E CA -0.775 55.807 56.400 0.302 0.000 0.764 177 E CB 1.461 31.279 29.700 0.197 0.000 1.104 177 E HN 0.528 nan 8.360 nan 0.000 0.406 178 Y N 1.936 122.200 120.300 -0.061 0.000 2.334 178 Y HA 0.281 4.830 4.550 -0.002 0.000 0.328 178 Y C 0.372 176.343 175.900 0.117 0.000 1.130 178 Y CA -0.978 57.117 58.100 -0.009 0.000 1.163 178 Y CB 1.819 40.205 38.460 -0.125 0.000 1.207 178 Y HN 0.532 nan 8.280 nan 0.000 0.471 179 Q N 2.602 122.586 119.800 0.306 0.000 2.331 179 Q HA 0.460 4.799 4.340 -0.002 0.000 0.272 179 Q C -1.412 174.683 176.000 0.159 0.000 1.062 179 Q CA -0.860 55.070 55.803 0.212 0.000 0.806 179 Q CB 1.950 30.763 28.738 0.126 0.000 1.312 179 Q HN 0.910 nan 8.270 nan 0.000 0.431 180 c N 1.496 120.063 118.600 -0.055 0.000 2.366 180 c HA 0.844 5.413 4.570 -0.002 0.000 0.345 180 c C -0.376 173.518 174.090 -0.327 0.000 1.209 180 c CA -0.337 55.666 56.329 -0.543 0.000 2.050 180 c CB 0.969 42.878 42.510 -1.000 0.000 2.359 180 c HN 1.021 nan 8.230 nan 0.000 0.527 181 E N 2.723 122.702 120.200 -0.368 0.000 2.275 181 E HA 0.606 4.955 4.350 -0.002 0.000 0.270 181 E C -1.437 175.035 176.600 -0.212 0.000 0.882 181 E CA -0.612 55.661 56.400 -0.212 0.000 0.758 181 E CB 1.535 31.156 29.700 -0.131 0.000 1.195 181 E HN 0.834 nan 8.360 nan 0.000 0.419 182 I N 3.141 123.622 120.570 -0.149 0.000 2.385 182 I HA 0.279 4.448 4.170 -0.002 0.000 0.294 182 I C -0.240 175.821 176.117 -0.095 0.000 0.988 182 I CA -0.399 60.827 61.300 -0.124 0.000 1.265 182 I CB 1.739 39.684 38.000 -0.092 0.000 1.388 182 I HN 0.503 nan 8.210 nan 0.000 0.480 183 S N 5.875 121.520 115.700 -0.093 0.000 2.648 183 S HA 0.569 5.038 4.470 -0.002 0.000 0.305 183 S C -0.534 174.008 174.600 -0.097 0.000 1.094 183 S CA -0.858 57.290 58.200 -0.087 0.000 0.983 183 S CB 2.588 65.738 63.200 -0.084 0.000 1.101 183 S HN 0.705 nan 8.310 nan 0.000 0.514 184 N N -0.271 118.354 118.700 -0.125 0.000 3.418 184 N HA 0.495 5.234 4.740 -0.002 0.000 0.316 184 N C -3.301 172.064 175.510 -0.242 0.000 1.601 184 N CA -1.576 51.353 53.050 -0.201 0.000 0.805 184 N CB 1.031 39.421 38.487 -0.162 0.000 1.873 184 N HN 0.262 nan 8.380 nan 0.000 0.615 185 P HA 0.162 nan 4.420 nan 0.000 0.278 185 P C -0.340 176.875 177.300 -0.141 0.000 1.238 185 P CA -0.263 62.703 63.100 -0.224 0.000 0.794 185 P CB 0.559 32.131 31.700 -0.214 0.000 0.955 186 V N 1.684 121.547 119.914 -0.087 0.000 5.364 186 V HA -0.191 3.928 4.120 -0.002 0.000 0.156 186 V C 0.502 176.568 176.094 -0.047 0.000 0.781 186 V CA 1.476 63.741 62.300 -0.057 0.000 0.612 186 V CB -2.221 29.579 31.823 -0.038 0.000 0.269 186 V HN 0.609 nan 8.190 nan 0.000 0.320 187 S N 1.000 116.668 115.700 -0.054 0.000 2.605 187 S HA 0.414 4.883 4.470 -0.002 0.000 0.142 187 S C -0.203 174.373 174.600 -0.041 0.000 1.452 187 S CA -0.364 57.814 58.200 -0.037 0.000 1.240 187 S CB 0.998 64.178 63.200 -0.033 0.000 1.538 187 S HN 0.620 nan 8.310 nan 0.000 0.394 188 V N 0.137 120.028 119.914 -0.038 0.000 3.234 188 V HA 0.766 4.885 4.120 -0.002 0.000 0.317 188 V C 0.030 176.105 176.094 -0.030 0.000 1.081 188 V CA -0.934 61.341 62.300 -0.041 0.000 1.037 188 V CB 1.330 33.126 31.823 -0.045 0.000 1.148 188 V HN 0.499 nan 8.190 nan 0.000 0.453 189 R N 0.598 121.078 120.500 -0.035 0.000 2.523 189 R HA 0.401 4.740 4.340 -0.002 0.000 0.278 189 R C -0.978 175.302 176.300 -0.033 0.000 1.150 189 R CA -0.666 55.419 56.100 -0.025 0.000 0.987 189 R CB 2.369 32.659 30.300 -0.016 0.000 1.232 189 R HN 0.813 nan 8.270 nan 0.000 0.424 190 R N 0.579 121.065 120.500 -0.023 0.000 2.583 190 R HA 0.327 4.666 4.340 -0.002 0.000 0.268 190 R C 0.744 177.039 176.300 -0.009 0.000 1.101 190 R CA -0.307 55.778 56.100 -0.026 0.000 1.180 190 R CB 0.782 31.076 30.300 -0.010 0.000 1.128 190 R HN 0.645 nan 8.270 nan 0.000 0.568 191 S N -0.143 115.550 115.700 -0.010 0.000 2.666 191 S HA 0.176 4.645 4.470 -0.002 0.000 0.279 191 S C 0.400 175.036 174.600 0.060 0.000 1.149 191 S CA -0.938 57.278 58.200 0.027 0.000 1.020 191 S CB 0.342 63.542 63.200 -0.001 0.000 1.127 191 S HN 0.700 nan 8.310 nan 0.000 0.537 192 N N 0.428 119.187 118.700 0.099 0.000 2.216 192 N HA 0.161 4.900 4.740 -0.002 0.000 0.258 192 N C -0.285 175.282 175.510 0.095 0.000 1.262 192 N CA -0.251 52.861 53.050 0.104 0.000 0.907 192 N CB -0.156 38.417 38.487 0.144 0.000 0.977 192 N HN 0.479 nan 8.380 nan 0.000 0.436 193 S N -0.710 115.049 115.700 0.099 0.000 2.701 193 S HA 0.262 4.731 4.470 -0.002 0.000 0.228 193 S C -0.504 174.156 174.600 0.100 0.000 0.948 193 S CA -0.448 57.815 58.200 0.104 0.000 1.129 193 S CB -0.294 62.960 63.200 0.091 0.000 1.352 193 S HN 0.285 nan 8.310 nan 0.000 0.446 194 I N 2.868 123.494 120.570 0.094 0.000 3.045 194 I HA -0.118 4.051 4.170 -0.002 0.000 0.306 194 I C 0.481 176.619 176.117 0.035 0.000 1.232 194 I CA 0.868 62.198 61.300 0.051 0.000 1.415 194 I CB 0.213 38.225 38.000 0.021 0.000 1.364 194 I HN 0.159 nan 8.210 nan 0.000 0.538 195 K N 6.016 126.425 120.400 0.015 0.000 2.143 195 K HA 0.640 4.959 4.320 -0.002 0.000 0.272 195 K C -1.271 175.282 176.600 -0.078 0.000 1.001 195 K CA -0.598 55.693 56.287 0.007 0.000 0.915 195 K CB 0.830 33.350 32.500 0.034 0.000 1.047 195 K HN 0.423 nan 8.250 nan 0.000 0.458 196 L N 3.775 124.910 121.223 -0.146 0.000 2.372 196 L HA 0.405 4.744 4.340 -0.002 0.000 0.274 196 L C -1.437 175.357 176.870 -0.128 0.000 0.988 196 L CA -0.261 54.447 54.840 -0.219 0.000 0.833 196 L CB 1.726 43.493 42.059 -0.486 0.000 1.236 196 L HN 0.697 nan 8.230 nan 0.000 0.410 197 D N 4.134 124.491 120.400 -0.072 0.000 2.457 197 D HA 0.534 5.173 4.640 -0.002 0.000 0.240 197 D C -0.547 175.746 176.300 -0.011 0.000 1.041 197 D CA -0.153 53.837 54.000 -0.017 0.000 0.861 197 D CB 2.620 43.431 40.800 0.017 0.000 1.394 197 D HN 0.228 nan 8.370 nan 0.000 0.473 198 I N 2.333 122.929 120.570 0.043 0.000 2.336 198 I HA 0.403 4.572 4.170 -0.002 0.000 0.292 198 I C -0.072 176.129 176.117 0.139 0.000 0.991 198 I CA -0.623 60.730 61.300 0.087 0.000 1.227 198 I CB 1.181 39.257 38.000 0.127 0.000 1.366 198 I HN 0.083 nan 8.210 nan 0.000 0.466 199 I N 5.668 126.263 120.570 0.041 0.000 2.740 199 I HA 0.469 4.638 4.170 -0.002 0.000 0.303 199 I C -0.423 175.680 176.117 -0.024 0.000 1.044 199 I CA -0.652 60.566 61.300 -0.137 0.000 1.064 199 I CB 2.024 39.830 38.000 -0.323 0.000 1.249 199 I HN 0.390 nan 8.210 nan 0.000 0.433 200 F N 0.457 120.401 119.950 -0.009 0.000 2.458 200 F HA 0.520 5.046 4.527 -0.002 0.000 0.330 200 F C 0.882 176.677 175.800 -0.008 0.000 1.082 200 F CA -0.857 57.138 58.000 -0.008 0.000 0.995 200 F CB 0.776 39.774 39.000 -0.004 0.000 1.170 200 F HN 0.338 nan 8.300 nan 0.000 0.478 201 D N 1.186 121.632 120.400 0.075 0.000 2.107 201 D HA 0.091 4.730 4.640 -0.002 0.000 0.204 201 D C -1.204 175.119 176.300 0.039 0.000 0.978 201 D CA 1.167 55.175 54.000 0.013 0.000 0.852 201 D CB -0.962 39.848 40.800 0.016 0.000 1.008 201 D HN 0.495 nan 8.370 nan 0.000 0.458 202 P HA 0.300 nan 4.420 nan 0.000 0.275 202 P C -0.671 176.706 177.300 0.128 0.000 1.270 202 P CA -0.360 62.789 63.100 0.083 0.000 0.791 202 P CB 1.001 32.744 31.700 0.072 0.000 1.089 203 S N 0.000 115.756 115.700 0.093 0.000 2.498 203 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 203 S CA 0.000 58.262 58.200 0.103 0.000 1.107 203 S CB 0.000 63.242 63.200 0.070 0.000 0.593 203 S HN 0.000 nan 8.310 nan 0.000 0.517