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 2vzx_1_E DATA FIRST_RESID 3 DATA SEQUENCE LIKEDMRVKV HMEGNVNGHA FVIEGEGKGK PYEGTQTANL TVKEGAPLPF DATA SEQUENCE SYDILTTAVX XXNRVFTKYP EDIPDYFKQS FPEGYSWERT MTFEDKGICT DATA SEQUENCE IRSDISLEGD CFFQNVRFKG TNFPPNGPVM QKKTLKWEPS TEKLHVRDGL DATA SEQUENCE LVGNINMALL LEGGGHYLCD FKTTYKAKKV VQLPDAHFVD HRIEILGNDS DATA SEQUENCE DYNKVKLYEH AVARYSPLPS QVWHH 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.895 176.870 0.042 0.000 1.165 3 L CA 0.000 54.871 54.840 0.051 0.000 0.813 3 L CB 0.000 42.097 42.059 0.064 0.000 0.961 4 I N 2.887 123.515 120.570 0.096 0.000 2.312 4 I HA 0.248 4.417 4.170 -0.001 0.000 0.291 4 I C 0.079 176.336 176.117 0.233 0.000 1.031 4 I CA -0.221 61.137 61.300 0.098 0.000 1.293 4 I CB 0.994 39.028 38.000 0.056 0.000 1.403 4 I HN 0.122 nan 8.210 nan 0.000 0.484 5 K N 4.991 125.489 120.400 0.164 0.000 2.098 5 K HA 0.249 4.569 4.320 -0.001 0.000 0.244 5 K C 0.647 177.427 176.600 0.300 0.000 1.014 5 K CA -0.650 55.753 56.287 0.192 0.000 0.917 5 K CB 1.038 33.597 32.500 0.099 0.000 1.072 5 K HN 0.479 nan 8.250 nan 0.000 0.477 6 E N 0.671 121.013 120.200 0.236 0.000 2.153 6 E HA -0.124 4.225 4.350 -0.001 0.000 0.194 6 E C -0.348 176.385 176.600 0.222 0.000 0.988 6 E CA 1.107 57.664 56.400 0.263 0.000 0.811 6 E CB 0.191 29.972 29.700 0.134 0.000 0.746 6 E HN 0.378 nan 8.360 nan 0.000 0.466 7 D N -0.063 120.440 120.400 0.172 0.000 2.391 7 D HA 0.263 4.902 4.640 -0.001 0.000 0.245 7 D C -0.189 176.219 176.300 0.181 0.000 1.069 7 D CA -0.133 53.970 54.000 0.173 0.000 0.831 7 D CB 1.582 42.457 40.800 0.125 0.000 1.204 7 D HN -0.094 nan 8.370 nan 0.000 0.503 8 M N 1.016 120.775 119.600 0.264 0.000 2.658 8 M HA 0.421 4.900 4.480 -0.001 0.000 0.295 8 M C 0.006 176.495 176.300 0.315 0.000 1.248 8 M CA -0.600 54.868 55.300 0.281 0.000 0.843 8 M CB 2.504 35.346 32.600 0.404 0.000 1.749 8 M HN 0.094 nan 8.290 nan 0.000 0.464 9 R N 0.069 120.716 120.500 0.245 0.000 2.720 9 R HA 0.882 5.221 4.340 -0.001 0.000 0.272 9 R C -1.160 175.326 176.300 0.310 0.000 0.991 9 R CA -0.877 55.352 56.100 0.214 0.000 1.010 9 R CB 2.031 32.405 30.300 0.124 0.000 1.141 9 R HN 0.446 nan 8.270 nan 0.000 0.494 10 V N 1.532 121.586 119.914 0.233 0.000 2.709 10 V HA 0.376 4.496 4.120 -0.001 0.000 0.308 10 V C -0.699 175.525 176.094 0.217 0.000 1.062 10 V CA -0.847 61.609 62.300 0.260 0.000 0.901 10 V CB 2.118 34.026 31.823 0.143 0.000 1.003 10 V HN 0.646 nan 8.190 nan 0.000 0.425 11 K N 3.084 123.653 120.400 0.282 0.000 2.397 11 K HA 0.807 5.127 4.320 -0.001 0.000 0.253 11 K C -1.729 175.057 176.600 0.309 0.000 0.932 11 K CA -0.451 56.023 56.287 0.311 0.000 0.795 11 K CB 2.125 34.855 32.500 0.383 0.000 1.159 11 K HN 0.477 nan 8.250 nan 0.000 0.424 12 V N 3.188 123.244 119.914 0.237 0.000 2.555 12 V HA 0.379 4.498 4.120 -0.001 0.000 0.302 12 V C -1.038 175.196 176.094 0.234 0.000 1.038 12 V CA -0.888 61.493 62.300 0.137 0.000 0.887 12 V CB 1.348 33.237 31.823 0.110 0.000 0.991 12 V HN 0.835 nan 8.190 nan 0.000 0.434 13 H N 4.196 123.279 119.070 0.022 0.000 2.658 13 H HA 0.682 5.238 4.556 -0.001 0.000 0.337 13 H C -0.854 174.488 175.328 0.024 0.000 1.009 13 H CA -0.493 55.614 56.048 0.098 0.000 1.231 13 H CB 1.545 31.448 29.762 0.236 0.000 1.508 13 H HN 0.709 nan 8.280 nan 0.000 0.517 14 M N 4.830 124.222 119.600 -0.347 0.000 2.134 14 M HA 0.356 4.836 4.480 -0.001 0.000 0.310 14 M C -1.334 174.768 176.300 -0.329 0.000 0.966 14 M CA -0.585 54.584 55.300 -0.218 0.000 0.922 14 M CB 1.101 33.690 32.600 -0.018 0.000 1.537 14 M HN 0.579 nan 8.290 nan 0.000 0.424 15 E N 3.496 123.538 120.200 -0.264 0.000 2.200 15 E HA 0.604 4.954 4.350 -0.001 0.000 0.283 15 E C -0.295 176.117 176.600 -0.314 0.000 1.015 15 E CA -0.237 56.014 56.400 -0.248 0.000 0.819 15 E CB 1.909 31.546 29.700 -0.105 0.000 1.081 15 E HN 0.898 nan 8.360 nan 0.000 0.397 16 G N 2.058 110.444 108.800 -0.689 0.000 2.672 16 G HA2 0.483 4.442 3.960 -0.001 0.000 0.292 16 G HA3 0.483 4.442 3.960 -0.001 0.000 0.292 16 G C -1.135 173.193 174.900 -0.953 0.000 1.375 16 G CA -0.729 43.794 45.100 -0.963 0.000 0.890 16 G HN 0.436 nan 8.290 nan 0.000 0.476 17 N N -0.863 117.627 118.700 -0.349 0.000 2.503 17 N HA 0.525 5.265 4.740 -0.001 0.000 0.287 17 N C -1.529 174.118 175.510 0.228 0.000 1.096 17 N CA -0.355 52.685 53.050 -0.016 0.000 0.936 17 N CB 2.433 40.902 38.487 -0.030 0.000 1.570 17 N HN 0.334 nan 8.380 nan 0.000 0.504 18 V N 3.473 123.582 119.914 0.324 0.000 2.483 18 V HA 0.404 4.523 4.120 -0.001 0.000 0.297 18 V C -0.062 176.136 176.094 0.174 0.000 1.027 18 V CA -0.741 61.648 62.300 0.148 0.000 0.855 18 V CB 1.425 32.988 31.823 -0.433 0.000 0.995 18 V HN 0.885 nan 8.190 nan 0.000 0.424 19 N N 3.936 122.739 118.700 0.172 0.000 2.710 19 N HA -0.228 4.511 4.740 -0.001 0.000 0.249 19 N C 1.195 176.799 175.510 0.157 0.000 1.059 19 N CA 1.899 55.044 53.050 0.159 0.000 0.720 19 N CB -0.946 37.644 38.487 0.170 0.000 0.983 19 N HN 1.485 nan 8.380 nan 0.000 0.544 20 G N -1.686 107.202 108.800 0.146 0.000 2.225 20 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.254 20 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.254 20 G C -0.148 174.852 174.900 0.167 0.000 0.988 20 G CA 0.434 45.610 45.100 0.127 0.000 0.625 20 G HN 0.747 nan 8.290 nan 0.000 0.527 21 H N 1.593 120.765 119.070 0.170 0.000 2.864 21 H HA 0.627 5.183 4.556 -0.001 0.000 0.281 21 H C 0.723 176.230 175.328 0.298 0.000 1.093 21 H CA 0.406 56.593 56.048 0.232 0.000 1.453 21 H CB 0.616 30.558 29.762 0.300 0.000 1.462 21 H HN 0.555 nan 8.280 nan 0.000 0.480 22 A N 5.408 128.157 122.820 -0.119 0.000 2.407 22 A HA 0.468 4.788 4.320 -0.001 0.000 0.248 22 A C -0.766 176.848 177.584 0.049 0.000 1.082 22 A CA -0.146 51.838 52.037 -0.087 0.000 0.785 22 A CB -0.125 18.802 19.000 -0.121 0.000 1.020 22 A HN 0.716 nan 8.150 nan 0.000 0.489 23 F N -1.125 118.846 119.950 0.034 0.000 2.719 23 F HA 0.657 5.183 4.527 -0.001 0.000 0.309 23 F C -1.371 174.447 175.800 0.030 0.000 1.138 23 F CA -1.227 56.814 58.000 0.068 0.000 0.943 23 F CB 1.140 40.247 39.000 0.178 0.000 1.304 23 F HN 0.352 nan 8.300 nan 0.000 0.445 24 V N 3.057 123.106 119.914 0.226 0.000 2.577 24 V HA 0.559 4.679 4.120 -0.001 0.000 0.303 24 V C -0.591 175.602 176.094 0.165 0.000 1.042 24 V CA -0.603 61.750 62.300 0.088 0.000 0.872 24 V CB 1.821 33.663 31.823 0.031 0.000 0.998 24 V HN 0.760 nan 8.190 nan 0.000 0.423 25 I N 3.597 124.236 120.570 0.114 0.000 2.474 25 I HA 0.537 4.706 4.170 -0.001 0.000 0.294 25 I C -0.101 176.064 176.117 0.080 0.000 1.005 25 I CA -0.330 61.047 61.300 0.129 0.000 1.113 25 I CB 2.092 40.186 38.000 0.157 0.000 1.289 25 I HN 0.599 nan 8.210 nan 0.000 0.436 26 E N 3.177 123.460 120.200 0.138 0.000 2.256 26 E HA 0.744 5.093 4.350 -0.001 0.000 0.267 26 E C -0.623 176.073 176.600 0.160 0.000 0.892 26 E CA -0.797 55.709 56.400 0.176 0.000 0.775 26 E CB 2.694 32.519 29.700 0.207 0.000 1.207 26 E HN 0.766 nan 8.360 nan 0.000 0.420 27 G N 1.184 110.086 108.800 0.170 0.000 2.695 27 G HA2 0.586 4.545 3.960 -0.001 0.000 0.290 27 G HA3 0.586 4.545 3.960 -0.001 0.000 0.290 27 G C -1.510 173.478 174.900 0.147 0.000 1.410 27 G CA -0.652 44.535 45.100 0.145 0.000 0.844 27 G HN 0.546 nan 8.290 nan 0.000 0.478 28 E N -0.969 119.302 120.200 0.117 0.000 2.390 28 E HA 0.736 5.085 4.350 -0.001 0.000 0.280 28 E C -0.362 176.286 176.600 0.081 0.000 0.992 28 E CA -0.870 55.597 56.400 0.111 0.000 0.790 28 E CB 1.963 31.725 29.700 0.103 0.000 1.248 28 E HN 1.461 nan 8.360 nan 0.000 0.447 29 G N 0.814 109.658 108.800 0.073 0.000 2.427 29 G HA2 0.495 4.455 3.960 -0.001 0.000 0.306 29 G HA3 0.495 4.455 3.960 -0.001 0.000 0.306 29 G C -1.776 173.148 174.900 0.040 0.000 1.280 29 G CA -0.416 44.709 45.100 0.042 0.000 0.837 29 G HN 0.778 nan 8.290 nan 0.000 0.482 30 K N -1.657 118.746 120.400 0.006 0.000 2.495 30 K HA 0.889 5.209 4.320 -0.001 0.000 0.268 30 K C -0.249 176.316 176.600 -0.058 0.000 1.008 30 K CA -0.482 55.821 56.287 0.026 0.000 0.882 30 K CB 2.098 34.642 32.500 0.074 0.000 1.443 30 K HN 1.688 nan 8.250 nan 0.000 0.447 31 G N 0.402 109.223 108.800 0.035 0.000 2.606 31 G HA2 0.451 4.410 3.960 -0.001 0.000 0.300 31 G HA3 0.451 4.410 3.960 -0.001 0.000 0.300 31 G C -1.829 173.277 174.900 0.344 0.000 1.360 31 G CA -1.104 44.023 45.100 0.045 0.000 0.783 31 G HN 0.394 nan 8.290 nan 0.000 0.484 32 K N 1.294 121.902 120.400 0.346 0.000 2.579 32 K HA 0.324 4.644 4.320 -0.001 0.000 0.225 32 K C -2.101 174.646 176.600 0.246 0.000 0.992 32 K CA -1.626 54.826 56.287 0.276 0.000 1.018 32 K CB 3.004 35.609 32.500 0.175 0.000 1.249 32 K HN 0.061 nan 8.250 nan 0.000 0.489 33 P HA -0.199 nan 4.420 nan 0.000 0.216 33 P C 0.430 177.543 177.300 -0.312 0.000 1.153 33 P CA 1.399 64.262 63.100 -0.395 0.000 0.858 33 P CB 0.074 31.325 31.700 -0.748 0.000 0.789 34 Y N -0.735 119.581 120.300 0.026 0.000 2.516 34 Y HA 0.007 4.557 4.550 -0.001 0.000 0.291 34 Y C 2.032 177.964 175.900 0.053 0.000 1.131 34 Y CA 0.768 58.893 58.100 0.041 0.000 1.281 34 Y CB -0.700 37.781 38.460 0.036 0.000 1.013 34 Y HN 0.082 nan 8.280 nan 0.000 0.554 35 E N -0.821 119.482 120.200 0.171 0.000 2.452 35 E HA 0.160 4.510 4.350 -0.001 0.000 0.197 35 E C 1.358 178.011 176.600 0.088 0.000 1.022 35 E CA 0.392 56.862 56.400 0.116 0.000 0.890 35 E CB 0.257 30.009 29.700 0.087 0.000 0.918 35 E HN 0.417 nan 8.360 nan 0.000 0.496 36 G N 2.554 111.410 108.800 0.092 0.000 2.225 36 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.264 36 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.264 36 G C 0.227 175.168 174.900 0.068 0.000 1.060 36 G CA 0.738 45.898 45.100 0.100 0.000 0.833 36 G HN 0.325 nan 8.290 nan 0.000 0.498 37 T N -2.991 111.580 114.554 0.029 0.000 2.906 37 T HA 0.814 5.163 4.350 -0.001 0.000 0.295 37 T C -0.746 173.874 174.700 -0.133 0.000 1.061 37 T CA 0.160 62.175 62.100 -0.141 0.000 1.000 37 T CB 2.624 71.397 68.868 -0.158 0.000 1.103 37 T HN 1.500 nan 8.240 nan 0.000 0.486 38 Q N 0.089 119.701 119.800 -0.312 0.000 2.527 38 Q HA 0.616 4.956 4.340 -0.001 0.000 0.280 38 Q C -1.836 174.055 176.000 -0.183 0.000 0.977 38 Q CA -1.054 54.554 55.803 -0.324 0.000 0.837 38 Q CB 1.550 29.863 28.738 -0.710 0.000 1.454 38 Q HN 0.627 nan 8.270 nan 0.000 0.387 39 T N 0.773 115.293 114.554 -0.055 0.000 2.861 39 T HA 0.858 5.207 4.350 -0.001 0.000 0.287 39 T C -1.161 173.543 174.700 0.006 0.000 1.003 39 T CA -0.346 61.788 62.100 0.056 0.000 0.977 39 T CB 1.613 70.562 68.868 0.135 0.000 0.996 39 T HN 0.774 nan 8.240 nan 0.000 0.448 40 A N 3.140 125.980 122.820 0.032 0.000 2.401 40 A HA 0.814 5.134 4.320 -0.001 0.000 0.310 40 A C -0.789 176.833 177.584 0.064 0.000 1.075 40 A CA -0.943 51.120 52.037 0.043 0.000 0.746 40 A CB 1.172 20.198 19.000 0.043 0.000 1.277 40 A HN 0.733 nan 8.150 nan 0.000 0.425 41 N N 1.121 119.858 118.700 0.063 0.000 2.392 41 N HA 0.594 5.333 4.740 -0.001 0.000 0.283 41 N C -1.393 174.162 175.510 0.075 0.000 1.003 41 N CA -0.165 52.919 53.050 0.056 0.000 0.892 41 N CB 1.780 40.291 38.487 0.040 0.000 1.193 41 N HN 0.553 nan 8.380 nan 0.000 0.487 42 L N 1.024 122.295 121.223 0.078 0.000 2.354 42 L HA 0.579 4.918 4.340 -0.001 0.000 0.269 42 L C -0.095 176.834 176.870 0.099 0.000 1.005 42 L CA -0.605 54.307 54.840 0.121 0.000 0.819 42 L CB 2.191 44.373 42.059 0.204 0.000 1.311 42 L HN 0.329 nan 8.230 nan 0.000 0.423 43 T N 0.964 115.590 114.554 0.121 0.000 2.949 43 T HA 0.298 4.647 4.350 -0.001 0.000 0.300 43 T C -0.360 174.417 174.700 0.129 0.000 0.988 43 T CA -0.470 61.691 62.100 0.101 0.000 0.993 43 T CB 1.746 70.663 68.868 0.081 0.000 0.984 43 T HN 0.159 nan 8.240 nan 0.000 0.442 44 V N 5.180 125.172 119.914 0.130 0.000 2.450 44 V HA 0.079 4.198 4.120 -0.001 0.000 0.281 44 V C 1.342 177.505 176.094 0.115 0.000 1.019 44 V CA 0.401 62.783 62.300 0.137 0.000 1.062 44 V CB 0.224 32.118 31.823 0.118 0.000 0.979 44 V HN 0.809 nan 8.190 nan 0.000 0.477 45 K N 3.313 123.790 120.400 0.128 0.000 2.276 45 K HA 0.253 4.572 4.320 -0.001 0.000 0.198 45 K C 0.258 176.922 176.600 0.107 0.000 1.052 45 K CA 0.426 56.779 56.287 0.111 0.000 0.984 45 K CB 0.836 33.409 32.500 0.121 0.000 0.836 45 K HN 0.688 nan 8.250 nan 0.000 0.490 46 E N -0.640 119.638 120.200 0.130 0.000 2.314 46 E HA 0.361 4.711 4.350 -0.001 0.000 0.272 46 E C -0.315 176.391 176.600 0.177 0.000 0.884 46 E CA -0.383 56.090 56.400 0.121 0.000 0.753 46 E CB 2.152 31.908 29.700 0.094 0.000 1.213 46 E HN 0.211 nan 8.360 nan 0.000 0.432 47 G N 1.035 109.931 108.800 0.160 0.000 2.157 47 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.239 47 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.239 47 G C 0.291 175.368 174.900 0.295 0.000 0.982 47 G CA -0.131 45.128 45.100 0.265 0.000 0.650 47 G HN 0.739 nan 8.290 nan 0.000 0.527 48 A N 0.934 123.846 122.820 0.155 0.000 2.462 48 A HA 0.650 4.970 4.320 -0.001 0.000 0.243 48 A C -0.921 176.706 177.584 0.071 0.000 1.076 48 A CA -0.231 51.855 52.037 0.081 0.000 0.773 48 A CB 0.094 19.129 19.000 0.058 0.000 1.010 48 A HN 0.378 nan 8.150 nan 0.000 0.493 49 P HA 0.395 nan 4.420 nan 0.000 0.284 49 P C -0.721 176.493 177.300 -0.144 0.000 1.253 49 P CA -0.481 62.593 63.100 -0.043 0.000 0.800 49 P CB 0.631 32.302 31.700 -0.049 0.000 0.961 50 L N 5.046 126.121 121.223 -0.248 0.000 2.513 50 L HA 0.066 4.406 4.340 -0.001 0.000 0.272 50 L C -1.078 175.438 176.870 -0.591 0.000 1.187 50 L CA -1.024 53.472 54.840 -0.574 0.000 0.895 50 L CB 0.162 41.696 42.059 -0.875 0.000 1.147 50 L HN 0.339 nan 8.230 nan 0.000 0.483 51 P HA 0.043 nan 4.420 nan 0.000 0.257 51 P C -0.630 176.540 177.300 -0.217 0.000 1.325 51 P CA 0.318 63.216 63.100 -0.337 0.000 0.850 51 P CB -0.161 31.372 31.700 -0.277 0.000 1.324 52 F N -3.047 116.734 119.950 -0.281 0.000 2.643 52 F HA 0.650 5.176 4.527 -0.001 0.000 0.314 52 F C 0.038 175.640 175.800 -0.329 0.000 1.096 52 F CA -1.889 55.927 58.000 -0.307 0.000 0.953 52 F CB 0.574 39.370 39.000 -0.338 0.000 1.345 52 F HN -0.361 nan 8.300 nan 0.000 0.468 53 S N 1.238 116.869 115.700 -0.115 0.000 2.575 53 S HA -0.067 4.403 4.470 -0.001 0.000 0.295 53 S C 0.649 175.163 174.600 -0.144 0.000 1.267 53 S CA -0.126 57.950 58.200 -0.207 0.000 1.074 53 S CB -0.199 62.881 63.200 -0.200 0.000 0.829 53 S HN 0.758 nan 8.310 nan 0.000 0.497 54 Y N 3.719 123.750 120.300 -0.448 0.000 2.421 54 Y HA -0.092 4.457 4.550 -0.000 0.000 0.292 54 Y C 1.804 177.644 175.900 -0.100 0.000 1.136 54 Y CA 1.846 59.749 58.100 -0.328 0.000 1.255 54 Y CB 0.039 38.225 38.460 -0.456 0.000 0.991 54 Y HN 0.745 nan 8.280 nan 0.000 0.552 55 D N 0.387 120.801 120.400 0.022 0.000 2.218 55 D HA -0.195 4.444 4.640 -0.001 0.000 0.204 55 D C 2.152 178.665 176.300 0.354 0.000 0.976 55 D CA 1.656 55.721 54.000 0.109 0.000 0.853 55 D CB -0.410 40.261 40.800 -0.215 0.000 0.939 55 D HN 0.668 nan 8.370 nan 0.000 0.481 56 I N -2.049 118.668 120.570 0.246 0.000 2.614 56 I HA -0.143 4.027 4.170 -0.001 0.000 0.258 56 I C 1.866 178.225 176.117 0.404 0.000 1.189 56 I CA 0.954 62.539 61.300 0.475 0.000 1.462 56 I CB -0.244 37.922 38.000 0.277 0.000 1.092 56 I HN -0.101 nan 8.210 nan 0.000 0.442 57 L N 1.242 122.490 121.223 0.041 0.000 2.307 57 L HA -0.020 4.320 4.340 -0.001 0.000 0.211 57 L C 2.865 179.782 176.870 0.078 0.000 1.099 57 L CA 1.238 55.951 54.840 -0.212 0.000 0.816 57 L CB -0.753 40.926 42.059 -0.632 0.000 0.952 57 L HN 0.435 nan 8.230 nan 0.000 0.455 58 T N -3.262 111.442 114.554 0.250 0.000 2.737 58 T HA -0.201 4.149 4.350 -0.001 0.000 0.265 58 T C 1.917 176.756 174.700 0.231 0.000 1.038 58 T CA 1.719 63.992 62.100 0.290 0.000 1.144 58 T CB -0.950 68.160 68.868 0.404 0.000 0.866 58 T HN 0.405 nan 8.240 nan 0.000 0.434 59 T N 0.024 114.709 114.554 0.218 0.000 2.977 59 T HA 0.254 4.603 4.350 -0.001 0.000 0.271 59 T C 2.119 176.923 174.700 0.173 0.000 1.105 59 T CA 0.846 63.005 62.100 0.099 0.000 1.116 59 T CB -0.630 68.260 68.868 0.036 0.000 0.878 59 T HN 0.546 nan 8.240 nan 0.000 0.509 60 A N 0.820 123.824 122.820 0.306 0.000 2.021 60 A HA 0.441 4.760 4.320 -0.001 0.000 0.216 60 A C 1.393 179.207 177.584 0.383 0.000 1.163 60 A CA 0.126 52.443 52.037 0.468 0.000 0.676 60 A CB -0.350 18.995 19.000 0.576 0.000 0.818 60 A HN 0.429 nan 8.150 nan 0.000 0.453 66 R N 1.742 122.116 120.500 -0.210 0.000 2.346 66 R HA 0.094 4.434 4.340 -0.001 0.000 0.199 66 R C 1.059 177.049 176.300 -0.516 0.000 1.015 66 R CA 0.160 55.842 56.100 -0.697 0.000 1.058 66 R CB -0.215 28.921 30.300 -1.941 0.000 0.921 66 R HN 0.391 nan 8.270 nan 0.000 0.475 67 V N 0.241 119.999 119.914 -0.260 0.000 2.490 67 V HA -0.183 3.936 4.120 -0.001 0.000 0.250 67 V C 0.854 176.622 176.094 -0.543 0.000 1.061 67 V CA 1.395 63.457 62.300 -0.397 0.000 1.064 67 V CB -0.373 30.955 31.823 -0.826 0.000 0.670 67 V HN 0.099 nan 8.190 nan 0.000 0.461 68 F N 0.810 120.625 119.950 -0.226 0.000 2.573 68 F HA 0.420 4.947 4.527 -0.001 0.000 0.349 68 F C 0.515 176.233 175.800 -0.137 0.000 1.213 68 F CA 0.224 58.122 58.000 -0.170 0.000 1.300 68 F CB 0.263 39.172 39.000 -0.151 0.000 1.661 68 F HN -0.064 nan 8.300 nan 0.000 0.616 69 T N 1.219 115.757 114.554 -0.027 0.000 2.993 69 T HA 0.223 4.572 4.350 -0.001 0.000 0.312 69 T C -1.033 173.666 174.700 -0.001 0.000 1.115 69 T CA -0.964 61.113 62.100 -0.039 0.000 1.027 69 T CB 1.229 70.019 68.868 -0.131 0.000 1.116 69 T HN 0.337 nan 8.240 nan 0.000 0.464 70 K N 4.419 124.796 120.400 -0.037 0.000 2.315 70 K HA 0.218 4.537 4.320 -0.001 0.000 0.291 70 K C -1.351 175.190 176.600 -0.099 0.000 1.074 70 K CA -0.305 55.986 56.287 0.007 0.000 0.936 70 K CB 0.107 32.630 32.500 0.038 0.000 1.049 70 K HN 0.611 nan 8.250 nan 0.000 0.471 71 Y N 5.495 125.792 120.300 -0.005 0.000 2.328 71 Y HA 0.257 4.807 4.550 -0.001 0.000 0.337 71 Y C -1.573 174.309 175.900 -0.030 0.000 1.008 71 Y CA -1.890 56.184 58.100 -0.042 0.000 1.129 71 Y CB 1.097 39.528 38.460 -0.049 0.000 1.185 71 Y HN 0.634 nan 8.280 nan 0.000 0.476 72 P HA 0.082 nan 4.420 nan 0.000 0.272 72 P C -0.015 177.319 177.300 0.058 0.000 1.240 72 P CA -0.134 62.986 63.100 0.032 0.000 0.791 72 P CB 1.129 32.810 31.700 -0.031 0.000 0.978 73 E N 0.430 120.659 120.200 0.048 0.000 2.118 73 E HA -0.206 4.143 4.350 -0.001 0.000 0.195 73 E C 1.091 177.709 176.600 0.031 0.000 0.992 73 E CA 1.626 58.051 56.400 0.041 0.000 0.804 73 E CB -0.149 29.573 29.700 0.036 0.000 0.741 73 E HN 0.605 nan 8.360 nan 0.000 0.458 74 D N 0.170 120.592 120.400 0.037 0.000 2.349 74 D HA -0.031 4.609 4.640 -0.001 0.000 0.215 74 D C 0.559 176.880 176.300 0.035 0.000 1.016 74 D CA 0.202 54.236 54.000 0.056 0.000 0.870 74 D CB 0.003 40.871 40.800 0.114 0.000 0.917 74 D HN 0.134 nan 8.370 nan 0.000 0.524 75 I N 1.410 121.952 120.570 -0.047 0.000 2.330 75 I HA 0.270 4.439 4.170 -0.001 0.000 0.289 75 I C -2.400 173.643 176.117 -0.122 0.000 1.001 75 I CA -2.374 58.844 61.300 -0.136 0.000 1.193 75 I CB 1.625 39.420 38.000 -0.341 0.000 1.345 75 I HN -0.388 nan 8.210 nan 0.000 0.461 76 P HA -0.034 nan 4.420 nan 0.000 0.265 76 P C -0.638 176.401 177.300 -0.435 0.000 1.193 76 P CA -0.028 62.949 63.100 -0.205 0.000 0.765 76 P CB 0.501 32.120 31.700 -0.137 0.000 0.823 77 D N 2.379 122.483 120.400 -0.494 0.000 2.441 77 D HA 0.012 4.651 4.640 -0.001 0.000 0.221 77 D C 0.764 176.742 176.300 -0.537 0.000 1.156 77 D CA -0.307 53.211 54.000 -0.803 0.000 0.896 77 D CB 0.000 40.487 40.800 -0.521 0.000 1.028 77 D HN 0.341 nan 8.370 nan 0.000 0.509 78 Y N 3.921 123.751 120.300 -0.783 0.000 2.151 78 Y HA -0.286 4.263 4.550 -0.001 0.000 0.284 78 Y C 1.182 176.609 175.900 -0.788 0.000 1.166 78 Y CA 1.846 59.469 58.100 -0.795 0.000 1.163 78 Y CB -0.088 37.739 38.460 -1.055 0.000 0.974 78 Y HN 0.347 nan 8.280 nan 0.000 0.511 79 F N -0.072 119.681 119.950 -0.327 0.000 2.098 79 F HA -0.054 4.473 4.527 -0.001 0.000 0.294 79 F C 2.303 178.028 175.800 -0.125 0.000 1.107 79 F CA 1.470 59.225 58.000 -0.408 0.000 1.234 79 F CB -0.785 37.962 39.000 -0.421 0.000 1.002 79 F HN -0.215 nan 8.300 nan 0.000 0.472 80 K N 0.137 120.573 120.400 0.060 0.000 2.148 80 K HA -0.157 4.163 4.320 -0.001 0.000 0.204 80 K C 1.998 178.681 176.600 0.139 0.000 1.050 80 K CA 1.163 57.531 56.287 0.134 0.000 0.942 80 K CB -0.316 32.175 32.500 -0.015 0.000 0.724 80 K HN 0.383 nan 8.250 nan 0.000 0.446 81 Q N 0.281 120.048 119.800 -0.054 0.000 2.224 81 Q HA -0.113 4.226 4.340 -0.001 0.000 0.203 81 Q C 2.089 178.024 176.000 -0.108 0.000 0.970 81 Q CA 1.554 57.303 55.803 -0.090 0.000 0.865 81 Q CB -0.016 28.603 28.738 -0.199 0.000 0.922 81 Q HN 0.326 nan 8.270 nan 0.000 0.445 82 S N -0.388 115.192 115.700 -0.200 0.000 2.474 82 S HA -0.060 4.409 4.470 -0.001 0.000 0.235 82 S C 0.416 174.843 174.600 -0.288 0.000 0.997 82 S CA 0.119 58.127 58.200 -0.321 0.000 0.949 82 S CB -0.157 62.771 63.200 -0.454 0.000 0.766 82 S HN 0.092 nan 8.310 nan 0.000 0.517 83 F N 2.389 122.365 119.950 0.043 0.000 2.377 83 F HA 0.430 4.957 4.527 -0.001 0.000 0.328 83 F C -0.982 174.842 175.800 0.040 0.000 1.094 83 F CA -2.279 55.773 58.000 0.086 0.000 1.093 83 F CB 0.710 39.801 39.000 0.153 0.000 1.214 83 F HN -0.103 nan 8.300 nan 0.000 0.518 84 P HA -0.096 nan 4.420 nan 0.000 0.223 84 P C 0.703 178.123 177.300 0.199 0.000 1.151 84 P CA 1.192 64.457 63.100 0.273 0.000 0.787 84 P CB 0.253 32.041 31.700 0.145 0.000 0.788 85 E N 0.200 120.420 120.200 0.033 0.000 2.110 85 E HA 0.101 4.450 4.350 -0.001 0.000 0.193 85 E C 1.441 177.964 176.600 -0.129 0.000 0.988 85 E CA 1.400 57.781 56.400 -0.032 0.000 0.804 85 E CB -0.784 28.881 29.700 -0.057 0.000 0.745 85 E HN 0.361 nan 8.360 nan 0.000 0.458 86 G N -0.820 107.693 108.800 -0.477 0.000 2.548 86 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.208 86 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.208 86 G C -0.963 173.748 174.900 -0.314 0.000 1.308 86 G CA -0.421 44.191 45.100 -0.814 0.000 0.924 86 G HN 0.404 nan 8.290 nan 0.000 0.540 87 Y N -1.882 118.271 120.300 -0.245 0.000 2.713 87 Y HA 0.830 5.380 4.550 -0.001 0.000 0.335 87 Y C -0.122 175.842 175.900 0.106 0.000 1.222 87 Y CA -0.305 57.779 58.100 -0.027 0.000 1.061 87 Y CB 0.869 39.369 38.460 0.066 0.000 1.314 87 Y HN 1.939 nan 8.280 nan 0.000 0.453 88 S N 0.951 116.738 115.700 0.146 0.000 2.667 88 S HA 0.869 5.339 4.470 -0.001 0.000 0.292 88 S C -1.548 173.249 174.600 0.327 0.000 1.126 88 S CA -0.610 57.584 58.200 -0.010 0.000 0.881 88 S CB 2.328 65.487 63.200 -0.069 0.000 1.132 88 S HN 1.486 nan 8.310 nan 0.000 0.492 89 W N 0.363 121.727 121.300 0.107 0.000 3.118 89 W HA 0.762 5.421 4.660 -0.001 0.000 0.328 89 W C -1.630 174.860 176.519 -0.048 0.000 1.239 89 W CA -0.783 56.608 57.345 0.077 0.000 1.176 89 W CB 0.904 30.459 29.460 0.159 0.000 1.433 89 W HN 1.009 nan 8.180 nan 0.000 0.562 90 E N 1.841 122.198 120.200 0.262 0.000 2.314 90 E HA 0.717 5.067 4.350 -0.001 0.000 0.272 90 E C -1.574 175.102 176.600 0.126 0.000 0.884 90 E CA -1.109 55.368 56.400 0.129 0.000 0.753 90 E CB 3.411 33.103 29.700 -0.014 0.000 1.213 90 E HN 0.541 nan 8.360 nan 0.000 0.432 91 R N 1.682 122.244 120.500 0.104 0.000 2.621 91 R HA 0.437 4.777 4.340 -0.001 0.000 0.284 91 R C -1.344 174.866 176.300 -0.150 0.000 0.998 91 R CA -0.401 55.673 56.100 -0.043 0.000 0.895 91 R CB 2.420 32.702 30.300 -0.029 0.000 1.195 91 R HN 0.665 nan 8.270 nan 0.000 0.450 92 T N 4.780 119.213 114.554 -0.201 0.000 2.824 92 T HA 0.430 4.780 4.350 -0.001 0.000 0.280 92 T C -0.220 174.276 174.700 -0.341 0.000 0.995 92 T CA -0.535 61.430 62.100 -0.224 0.000 1.009 92 T CB 1.147 69.924 68.868 -0.150 0.000 0.955 92 T HN 0.453 nan 8.240 nan 0.000 0.452 93 M N 2.886 122.274 119.600 -0.352 0.000 2.043 93 M HA 0.294 4.773 4.480 -0.001 0.000 0.322 93 M C -0.459 175.680 176.300 -0.268 0.000 0.962 93 M CA -0.563 54.473 55.300 -0.440 0.000 0.927 93 M CB 1.300 33.615 32.600 -0.475 0.000 1.466 93 M HN 0.438 nan 8.290 nan 0.000 0.412 94 T N 3.601 118.014 114.554 -0.235 0.000 2.781 94 T HA 0.490 4.840 4.350 -0.001 0.000 0.305 94 T C -0.352 174.258 174.700 -0.150 0.000 1.001 94 T CA -0.295 61.734 62.100 -0.120 0.000 0.950 94 T CB -0.047 68.777 68.868 -0.072 0.000 0.955 94 T HN 0.233 nan 8.240 nan 0.000 0.471 95 F N 2.129 122.088 119.950 0.015 0.000 2.382 95 F HA 0.211 4.737 4.527 -0.001 0.000 0.331 95 F C 1.997 177.810 175.800 0.022 0.000 1.121 95 F CA -0.874 57.124 58.000 -0.003 0.000 1.183 95 F CB 0.821 39.884 39.000 0.107 0.000 1.207 95 F HN 0.634 nan 8.300 nan 0.000 0.555 96 E N 0.053 120.377 120.200 0.206 0.000 2.338 96 E HA -0.193 4.157 4.350 -0.001 0.000 0.197 96 E C 0.490 177.228 176.600 0.229 0.000 1.007 96 E CA 1.347 57.857 56.400 0.183 0.000 0.849 96 E CB -0.366 29.433 29.700 0.166 0.000 0.774 96 E HN 0.691 nan 8.360 nan 0.000 0.506 97 D N 0.751 121.358 120.400 0.346 0.000 2.388 97 D HA 0.058 4.697 4.640 -0.001 0.000 0.221 97 D C 0.068 176.457 176.300 0.149 0.000 1.133 97 D CA -0.232 53.915 54.000 0.246 0.000 0.831 97 D CB 0.160 41.127 40.800 0.277 0.000 0.962 97 D HN 0.256 nan 8.370 nan 0.000 0.502 98 K N -1.747 118.727 120.400 0.124 0.000 3.548 98 K HA -0.082 4.238 4.320 -0.001 0.000 0.296 98 K C 0.869 177.415 176.600 -0.089 0.000 1.324 98 K CA 0.735 57.037 56.287 0.025 0.000 0.976 98 K CB -1.901 30.603 32.500 0.006 0.000 1.294 98 K HN 0.322 nan 8.250 nan 0.000 0.464 99 G N 1.262 109.962 108.800 -0.166 0.000 2.380 99 G HA2 0.434 4.393 3.960 -0.001 0.000 0.242 99 G HA3 0.434 4.393 3.960 -0.001 0.000 0.242 99 G C -0.221 174.453 174.900 -0.376 0.000 1.298 99 G CA -0.017 44.595 45.100 -0.814 0.000 0.878 99 G HN 0.190 nan 8.290 nan 0.000 0.542 100 I N 0.839 121.136 120.570 -0.456 0.000 2.569 100 I HA 0.233 4.403 4.170 -0.001 0.000 0.290 100 I C -0.603 175.479 176.117 -0.058 0.000 1.088 100 I CA -0.658 60.580 61.300 -0.104 0.000 1.047 100 I CB 2.408 40.340 38.000 -0.114 0.000 1.237 100 I HN 0.365 nan 8.210 nan 0.000 0.421 101 C N 3.386 122.707 119.300 0.036 0.000 2.351 101 C HA 0.703 5.163 4.460 -0.001 0.000 0.326 101 C C 0.442 175.268 174.990 -0.272 0.000 1.272 101 C CA -0.585 58.348 59.018 -0.142 0.000 1.650 101 C CB 1.194 28.831 27.740 -0.170 0.000 2.257 101 C HN 0.773 nan 8.230 nan 0.000 0.505 102 T N 0.738 115.103 114.554 -0.316 0.000 2.797 102 T HA 0.842 5.191 4.350 -0.001 0.000 0.279 102 T C -0.876 173.628 174.700 -0.327 0.000 0.991 102 T CA -0.417 61.526 62.100 -0.262 0.000 0.979 102 T CB 0.747 69.512 68.868 -0.172 0.000 0.943 102 T HN 0.401 nan 8.240 nan 0.000 0.444 103 I N 1.767 122.195 120.570 -0.237 0.000 2.647 103 I HA 0.596 4.766 4.170 -0.001 0.000 0.295 103 I C -0.070 175.934 176.117 -0.189 0.000 1.078 103 I CA -0.959 60.224 61.300 -0.195 0.000 1.048 103 I CB 2.521 40.489 38.000 -0.053 0.000 1.239 103 I HN 0.568 nan 8.210 nan 0.000 0.421 104 R N 2.602 122.930 120.500 -0.287 0.000 2.628 104 R HA 0.820 5.159 4.340 -0.001 0.000 0.288 104 R C -1.140 174.796 176.300 -0.607 0.000 0.980 104 R CA -0.789 55.069 56.100 -0.403 0.000 0.891 104 R CB 2.298 32.456 30.300 -0.238 0.000 1.188 104 R HN 0.647 nan 8.270 nan 0.000 0.450 105 S N 1.154 116.296 115.700 -0.930 0.000 2.575 105 S HA 0.205 4.675 4.470 -0.001 0.000 0.278 105 S C -1.711 172.476 174.600 -0.689 0.000 1.139 105 S CA -0.798 56.841 58.200 -0.935 0.000 0.954 105 S CB 1.416 63.716 63.200 -1.499 0.000 1.054 105 S HN 0.609 nan 8.310 nan 0.000 0.483 106 D N 4.521 124.671 120.400 -0.416 0.000 2.303 106 D HA 0.325 4.965 4.640 -0.001 0.000 0.236 106 D C -0.660 175.500 176.300 -0.234 0.000 1.068 106 D CA -0.374 53.462 54.000 -0.273 0.000 0.830 106 D CB 0.770 41.483 40.800 -0.144 0.000 1.109 106 D HN 0.457 nan 8.370 nan 0.000 0.496 107 I N 3.578 124.004 120.570 -0.240 0.000 2.328 107 I HA 0.152 4.322 4.170 -0.001 0.000 0.287 107 I C 0.593 176.807 176.117 0.162 0.000 1.012 107 I CA -0.614 60.643 61.300 -0.070 0.000 1.195 107 I CB 0.613 38.448 38.000 -0.275 0.000 1.350 107 I HN 0.255 nan 8.210 nan 0.000 0.464 108 S N 6.738 122.629 115.700 0.318 0.000 2.648 108 S HA 0.835 5.304 4.470 -0.001 0.000 0.305 108 S C -0.849 174.048 174.600 0.495 0.000 1.094 108 S CA -0.817 57.622 58.200 0.399 0.000 0.983 108 S CB 2.815 66.186 63.200 0.286 0.000 1.101 108 S HN 0.415 nan 8.310 nan 0.000 0.514 109 L N 0.887 122.347 121.223 0.396 0.000 2.381 109 L HA 0.644 4.984 4.340 -0.001 0.000 0.274 109 L C -0.769 176.121 176.870 0.034 0.000 0.988 109 L CA -0.233 54.653 54.840 0.077 0.000 0.824 109 L CB 1.535 43.518 42.059 -0.127 0.000 1.263 109 L HN 0.988 nan 8.230 nan 0.000 0.410 110 E N 3.892 124.075 120.200 -0.028 0.000 2.218 110 E HA 0.566 4.916 4.350 -0.001 0.000 0.263 110 E C 0.461 177.015 176.600 -0.076 0.000 0.879 110 E CA 0.118 56.500 56.400 -0.030 0.000 0.762 110 E CB 1.255 30.950 29.700 -0.009 0.000 1.166 110 E HN 0.975 nan 8.360 nan 0.000 0.415 111 G N 4.964 113.722 108.800 -0.070 0.000 2.596 111 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.304 111 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.304 111 G C 0.496 175.319 174.900 -0.128 0.000 1.189 111 G CA 0.653 45.709 45.100 -0.074 0.000 0.986 111 G HN 0.774 nan 8.290 nan 0.000 0.548 112 D N 0.037 120.372 120.400 -0.108 0.000 2.342 112 D HA 0.274 4.913 4.640 -0.001 0.000 0.221 112 D C 0.574 176.769 176.300 -0.176 0.000 1.101 112 D CA 0.621 54.542 54.000 -0.131 0.000 0.837 112 D CB -0.313 40.462 40.800 -0.041 0.000 0.938 112 D HN 0.680 nan 8.370 nan 0.000 0.508 113 C N 1.169 120.353 119.300 -0.194 0.000 2.340 113 C HA 0.577 5.037 4.460 -0.001 0.000 0.323 113 C C -0.712 174.197 174.990 -0.135 0.000 1.260 113 C CA -1.022 57.946 59.018 -0.084 0.000 1.464 113 C CB -0.964 26.795 27.740 0.032 0.000 2.156 113 C HN 0.115 nan 8.230 nan 0.000 0.476 114 F N 5.466 125.503 119.950 0.144 0.000 2.467 114 F HA 0.374 4.900 4.527 -0.001 0.000 0.362 114 F C 0.137 176.097 175.800 0.267 0.000 1.090 114 F CA -0.069 58.039 58.000 0.180 0.000 1.202 114 F CB 0.353 39.467 39.000 0.190 0.000 1.113 114 F HN 0.573 nan 8.300 nan 0.000 0.541 115 F N 4.032 124.140 119.950 0.262 0.000 2.415 115 F HA 0.409 4.936 4.527 -0.001 0.000 0.348 115 F C -0.553 175.361 175.800 0.191 0.000 1.119 115 F CA -0.930 57.184 58.000 0.191 0.000 1.069 115 F CB 0.891 39.963 39.000 0.119 0.000 1.124 115 F HN 0.433 nan 8.300 nan 0.000 0.472 116 Q N 4.821 124.290 119.800 -0.552 0.000 2.413 116 Q HA 0.239 4.579 4.340 -0.001 0.000 0.258 116 Q C -1.140 174.438 176.000 -0.704 0.000 1.037 116 Q CA -0.728 54.819 55.803 -0.427 0.000 0.764 116 Q CB 1.191 29.880 28.738 -0.081 0.000 1.217 116 Q HN 0.485 nan 8.270 nan 0.000 0.490 117 N N 2.254 120.569 118.700 -0.640 0.000 2.485 117 N HA 0.306 5.046 4.740 -0.001 0.000 0.243 117 N C -1.531 173.834 175.510 -0.242 0.000 0.987 117 N CA -0.228 52.575 53.050 -0.413 0.000 0.940 117 N CB 1.146 39.496 38.487 -0.229 0.000 1.122 117 N HN 0.234 nan 8.380 nan 0.000 0.509 118 V N 3.699 123.516 119.914 -0.163 0.000 2.495 118 V HA 0.544 4.663 4.120 -0.001 0.000 0.298 118 V C -0.010 176.033 176.094 -0.084 0.000 1.031 118 V CA -0.806 61.400 62.300 -0.157 0.000 0.871 118 V CB 1.628 33.409 31.823 -0.070 0.000 0.988 118 V HN 0.485 nan 8.190 nan 0.000 0.432 119 R N 3.374 123.814 120.500 -0.099 0.000 2.437 119 R HA 0.610 4.950 4.340 -0.001 0.000 0.310 119 R C -1.288 175.016 176.300 0.008 0.000 0.955 119 R CA -0.184 55.885 56.100 -0.052 0.000 0.851 119 R CB 1.788 32.039 30.300 -0.081 0.000 1.161 119 R HN 0.681 nan 8.270 nan 0.000 0.446 120 F N 2.506 122.392 119.950 -0.108 0.000 2.518 120 F HA 0.475 5.001 4.527 -0.001 0.000 0.323 120 F C -0.761 175.009 175.800 -0.049 0.000 1.129 120 F CA -0.719 57.261 58.000 -0.034 0.000 0.920 120 F CB 1.259 40.299 39.000 0.068 0.000 1.160 120 F HN 0.253 nan 8.300 nan 0.000 0.440 121 K N 4.783 125.074 120.400 -0.182 0.000 2.471 121 K HA 0.712 5.031 4.320 -0.001 0.000 0.252 121 K C -1.136 175.402 176.600 -0.104 0.000 0.938 121 K CA -0.737 55.521 56.287 -0.049 0.000 0.796 121 K CB 1.814 34.271 32.500 -0.072 0.000 1.161 121 K HN 0.821 nan 8.250 nan 0.000 0.425 122 G N 1.828 110.707 108.800 0.132 0.000 2.513 122 G HA2 0.585 4.545 3.960 -0.001 0.000 0.317 122 G HA3 0.585 4.545 3.960 -0.001 0.000 0.317 122 G C -0.922 174.074 174.900 0.159 0.000 1.277 122 G CA -0.577 44.659 45.100 0.226 0.000 0.955 122 G HN 0.623 nan 8.290 nan 0.000 0.484 123 T N -0.822 113.735 114.554 0.006 0.000 2.883 123 T HA 0.525 4.874 4.350 -0.001 0.000 0.301 123 T C 0.250 174.813 174.700 -0.228 0.000 1.158 123 T CA -0.658 61.417 62.100 -0.041 0.000 1.007 123 T CB 1.886 70.728 68.868 -0.043 0.000 1.186 123 T HN 0.855 nan 8.240 nan 0.000 0.499 124 N N -0.738 117.894 118.700 -0.114 0.000 2.776 124 N HA -0.150 4.589 4.740 -0.001 0.000 0.250 124 N C -1.174 174.221 175.510 -0.191 0.000 1.112 124 N CA 0.305 53.275 53.050 -0.133 0.000 0.733 124 N CB -1.883 36.518 38.487 -0.144 0.000 1.097 124 N HN 0.639 nan 8.380 nan 0.000 0.558 125 F N 0.905 120.852 119.950 -0.005 0.000 2.467 125 F HA 0.346 4.873 4.527 -0.001 0.000 0.362 125 F C -1.318 174.468 175.800 -0.023 0.000 1.090 125 F CA -1.648 56.335 58.000 -0.028 0.000 1.202 125 F CB 0.439 39.394 39.000 -0.075 0.000 1.113 125 F HN -0.038 nan 8.300 nan 0.000 0.541 126 P HA 0.082 nan 4.420 nan 0.000 0.268 126 P C -2.065 175.268 177.300 0.055 0.000 1.204 126 P CA -0.987 62.157 63.100 0.074 0.000 0.768 126 P CB 0.452 32.179 31.700 0.046 0.000 0.842 127 P HA -0.177 nan 4.420 nan 0.000 0.218 127 P C 0.861 178.155 177.300 -0.011 0.000 1.148 127 P CA 1.461 64.571 63.100 0.017 0.000 0.822 127 P CB -0.175 31.534 31.700 0.015 0.000 0.784 128 N N -1.165 117.524 118.700 -0.018 0.000 2.353 128 N HA 0.038 4.777 4.740 -0.001 0.000 0.185 128 N C 0.998 176.464 175.510 -0.073 0.000 1.098 128 N CA 0.249 53.275 53.050 -0.039 0.000 0.872 128 N CB -0.729 37.741 38.487 -0.029 0.000 0.970 128 N HN -0.030 nan 8.380 nan 0.000 0.467 129 G N 1.545 110.297 108.800 -0.080 0.000 2.667 129 G HA2 0.230 4.189 3.960 -0.001 0.000 0.250 129 G HA3 0.230 4.189 3.960 -0.001 0.000 0.250 129 G C -1.584 173.168 174.900 -0.246 0.000 1.212 129 G CA -0.864 44.137 45.100 -0.164 0.000 0.874 129 G HN 0.017 nan 8.290 nan 0.000 0.561 130 P HA -0.045 nan 4.420 nan 0.000 0.222 130 P C 1.868 178.974 177.300 -0.322 0.000 1.147 130 P CA 0.209 63.076 63.100 -0.389 0.000 0.790 130 P CB 0.182 31.545 31.700 -0.562 0.000 0.780 131 V N -0.806 118.891 119.914 -0.363 0.000 2.255 131 V HA -0.183 3.936 4.120 -0.001 0.000 0.243 131 V C 2.265 178.202 176.094 -0.261 0.000 1.038 131 V CA 1.657 63.727 62.300 -0.383 0.000 1.008 131 V CB -0.978 30.384 31.823 -0.768 0.000 0.645 131 V HN 0.063 nan 8.190 nan 0.000 0.449 132 M N -0.505 118.975 119.600 -0.200 0.000 2.394 132 M HA -0.050 4.430 4.480 -0.001 0.000 0.264 132 M C 1.898 178.138 176.300 -0.099 0.000 1.073 132 M CA 1.236 56.476 55.300 -0.099 0.000 1.111 132 M CB -1.016 31.561 32.600 -0.037 0.000 1.401 132 M HN 0.336 nan 8.290 nan 0.000 0.448 133 Q N 0.840 120.566 119.800 -0.123 0.000 2.403 133 Q HA 0.079 4.419 4.340 -0.001 0.000 0.203 133 Q C -0.048 175.879 176.000 -0.122 0.000 0.932 133 Q CA 0.083 55.820 55.803 -0.110 0.000 0.945 133 Q CB 0.078 28.753 28.738 -0.105 0.000 1.045 133 Q HN 0.490 nan 8.270 nan 0.000 0.511 134 K N 0.950 121.259 120.400 -0.150 0.000 3.257 134 K HA -0.164 4.155 4.320 -0.001 0.000 0.270 134 K C 0.119 176.635 176.600 -0.141 0.000 0.984 134 K CA 0.335 56.523 56.287 -0.164 0.000 0.739 134 K CB -0.712 31.692 32.500 -0.160 0.000 1.351 134 K HN 0.043 nan 8.250 nan 0.000 0.463 135 K N 0.200 120.510 120.400 -0.151 0.000 2.399 135 K HA 0.024 4.344 4.320 -0.001 0.000 0.204 135 K C 0.712 177.237 176.600 -0.125 0.000 1.023 135 K CA 0.366 56.577 56.287 -0.127 0.000 1.127 135 K CB 0.832 33.255 32.500 -0.127 0.000 0.856 135 K HN 0.545 nan 8.250 nan 0.000 0.514 136 T N -1.862 112.606 114.554 -0.143 0.000 2.910 136 T HA 0.364 4.714 4.350 -0.001 0.000 0.293 136 T C 1.424 176.056 174.700 -0.113 0.000 1.015 136 T CA -0.576 61.442 62.100 -0.137 0.000 1.094 136 T CB 1.226 69.983 68.868 -0.185 0.000 0.968 136 T HN -0.070 nan 8.240 nan 0.000 0.521 137 L N 1.065 122.233 121.223 -0.091 0.000 2.262 137 L HA 0.364 4.703 4.340 -0.001 0.000 0.197 137 L C 1.001 177.851 176.870 -0.033 0.000 1.073 137 L CA 0.397 55.208 54.840 -0.048 0.000 0.800 137 L CB -0.247 41.791 42.059 -0.034 0.000 0.987 137 L HN 0.872 nan 8.230 nan 0.000 0.470 138 K N -1.970 118.395 120.400 -0.058 0.000 2.711 138 K HA 0.182 4.501 4.320 -0.001 0.000 0.294 138 K C -2.053 174.515 176.600 -0.053 0.000 1.037 138 K CA -0.860 55.418 56.287 -0.015 0.000 0.858 138 K CB 0.328 32.881 32.500 0.088 0.000 1.521 138 K HN -0.204 nan 8.250 nan 0.000 0.386 139 W N 1.971 123.333 121.300 0.104 0.000 2.190 139 W HA 0.186 4.846 4.660 -0.001 0.000 0.330 139 W C 0.474 177.036 176.519 0.070 0.000 1.299 139 W CA -0.109 57.283 57.345 0.079 0.000 1.215 139 W CB 0.655 30.138 29.460 0.039 0.000 1.147 139 W HN 0.313 nan 8.180 nan 0.000 0.563 140 E N 3.976 124.377 120.200 0.336 0.000 2.404 140 E HA 0.082 4.431 4.350 -0.001 0.000 0.261 140 E C -1.774 174.918 176.600 0.153 0.000 1.074 140 E CA -1.391 55.134 56.400 0.208 0.000 0.917 140 E CB -0.169 29.613 29.700 0.135 0.000 0.965 140 E HN 0.071 nan 8.360 nan 0.000 0.433 141 P HA -0.014 nan 4.420 nan 0.000 0.270 141 P C -0.459 176.848 177.300 0.011 0.000 1.223 141 P CA -0.006 63.129 63.100 0.058 0.000 0.785 141 P CB 0.642 32.370 31.700 0.046 0.000 0.923 142 S N -0.626 115.072 115.700 -0.003 0.000 2.651 142 S HA 0.664 5.134 4.470 -0.001 0.000 0.279 142 S C -0.965 173.649 174.600 0.024 0.000 1.148 142 S CA -0.616 57.563 58.200 -0.035 0.000 0.837 142 S CB 1.364 64.467 63.200 -0.161 0.000 1.138 142 S HN 0.316 nan 8.310 nan 0.000 0.478 143 T N 1.440 116.001 114.554 0.011 0.000 2.847 143 T HA 0.457 4.807 4.350 -0.001 0.000 0.291 143 T C -0.961 173.794 174.700 0.091 0.000 0.998 143 T CA -0.434 61.699 62.100 0.055 0.000 0.967 143 T CB 1.184 70.058 68.868 0.011 0.000 0.954 143 T HN 0.727 nan 8.240 nan 0.000 0.441 144 E N 2.785 123.072 120.200 0.145 0.000 2.249 144 E HA 0.325 4.674 4.350 -0.001 0.000 0.280 144 E C -0.461 176.189 176.600 0.084 0.000 1.016 144 E CA -0.758 55.710 56.400 0.112 0.000 0.830 144 E CB 0.791 30.616 29.700 0.209 0.000 1.081 144 E HN 0.351 nan 8.360 nan 0.000 0.395 145 K N 6.088 126.505 120.400 0.029 0.000 2.265 145 K HA 0.314 4.633 4.320 -0.001 0.000 0.267 145 K C -1.123 175.398 176.600 -0.133 0.000 0.994 145 K CA -0.553 55.669 56.287 -0.109 0.000 0.860 145 K CB 0.617 33.085 32.500 -0.053 0.000 1.099 145 K HN 0.551 nan 8.250 nan 0.000 0.448 146 L N 5.703 126.736 121.223 -0.317 0.000 2.346 146 L HA 0.520 4.860 4.340 -0.001 0.000 0.274 146 L C -0.220 176.550 176.870 -0.167 0.000 1.007 146 L CA -0.959 53.728 54.840 -0.256 0.000 0.818 146 L CB 1.593 43.375 42.059 -0.461 0.000 1.284 146 L HN 0.813 nan 8.230 nan 0.000 0.424 147 H N 0.883 119.840 119.070 -0.188 0.000 3.037 147 H HA 0.458 5.013 4.556 -0.001 0.000 0.355 147 H C -1.622 173.642 175.328 -0.108 0.000 1.263 147 H CA -0.783 55.185 56.048 -0.133 0.000 1.129 147 H CB 1.536 31.229 29.762 -0.116 0.000 1.861 147 H HN 0.233 nan 8.280 nan 0.000 0.546 148 V N 2.137 121.948 119.914 -0.173 0.000 2.498 148 V HA 0.339 4.458 4.120 -0.001 0.000 0.279 148 V C 0.359 176.348 176.094 -0.177 0.000 1.048 148 V CA -0.251 61.921 62.300 -0.213 0.000 0.967 148 V CB 0.775 32.541 31.823 -0.095 0.000 0.988 148 V HN 0.776 nan 8.190 nan 0.000 0.473 149 R N 3.828 124.199 120.500 -0.215 0.000 2.502 149 R HA 0.367 4.706 4.340 -0.001 0.000 0.298 149 R C -0.470 175.792 176.300 -0.063 0.000 1.018 149 R CA -0.363 55.676 56.100 -0.102 0.000 0.899 149 R CB 0.567 30.795 30.300 -0.119 0.000 1.181 149 R HN 0.732 nan 8.270 nan 0.000 0.444 150 D N 4.096 124.482 120.400 -0.024 0.000 2.692 150 D HA -0.210 4.430 4.640 -0.001 0.000 0.233 150 D C 0.663 176.954 176.300 -0.014 0.000 1.172 150 D CA 2.131 56.123 54.000 -0.014 0.000 0.636 150 D CB -1.004 39.791 40.800 -0.009 0.000 1.028 150 D HN 1.110 nan 8.370 nan 0.000 0.419 151 G N -1.583 107.207 108.800 -0.017 0.000 2.199 151 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.254 151 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.254 151 G C 0.314 175.222 174.900 0.015 0.000 0.982 151 G CA 0.459 45.561 45.100 0.003 0.000 0.632 151 G HN 0.488 nan 8.290 nan 0.000 0.529 152 L N -0.170 121.032 121.223 -0.035 0.000 2.313 152 L HA 0.802 5.142 4.340 -0.001 0.000 0.268 152 L C 0.123 176.843 176.870 -0.250 0.000 1.010 152 L CA -1.398 53.406 54.840 -0.060 0.000 0.814 152 L CB 1.587 43.634 42.059 -0.020 0.000 1.304 152 L HN 0.080 nan 8.230 nan 0.000 0.441 153 L N 1.748 122.688 121.223 -0.470 0.000 2.292 153 L HA 0.519 4.859 4.340 -0.001 0.000 0.284 153 L C -0.607 176.147 176.870 -0.193 0.000 1.065 153 L CA -0.022 54.502 54.840 -0.527 0.000 0.806 153 L CB 1.483 42.917 42.059 -1.040 0.000 1.175 153 L HN 0.212 nan 8.230 nan 0.000 0.431 154 V N 4.313 124.066 119.914 -0.269 0.000 2.540 154 V HA 0.813 4.933 4.120 -0.001 0.000 0.302 154 V C 0.355 176.417 176.094 -0.052 0.000 1.035 154 V CA -0.438 61.743 62.300 -0.197 0.000 0.873 154 V CB 1.549 33.160 31.823 -0.353 0.000 0.992 154 V HN 0.905 nan 8.190 nan 0.000 0.428 155 G N 2.813 111.649 108.800 0.059 0.000 2.513 155 G HA2 0.674 4.634 3.960 -0.001 0.000 0.317 155 G HA3 0.674 4.634 3.960 -0.001 0.000 0.317 155 G C -1.094 173.842 174.900 0.060 0.000 1.277 155 G CA -0.630 44.542 45.100 0.120 0.000 0.955 155 G HN 0.691 nan 8.290 nan 0.000 0.484 156 N N -0.042 118.693 118.700 0.058 0.000 2.238 156 N HA 0.725 5.465 4.740 -0.001 0.000 0.302 156 N C -0.928 174.593 175.510 0.018 0.000 1.072 156 N CA -0.603 52.470 53.050 0.038 0.000 0.792 156 N CB 2.589 41.096 38.487 0.032 0.000 1.425 156 N HN 0.420 nan 8.380 nan 0.000 0.478 157 I N 0.454 121.021 120.570 -0.006 0.000 2.692 157 I HA 0.319 4.489 4.170 -0.001 0.000 0.293 157 I C -1.107 174.942 176.117 -0.113 0.000 1.200 157 I CA -0.957 60.288 61.300 -0.091 0.000 1.036 157 I CB 2.034 39.879 38.000 -0.257 0.000 1.258 157 I HN 0.329 nan 8.210 nan 0.000 0.421 158 N N 6.822 125.456 118.700 -0.109 0.000 2.469 158 N HA 0.385 5.124 4.740 -0.001 0.000 0.239 158 N C -0.703 174.713 175.510 -0.157 0.000 1.053 158 N CA -0.273 52.717 53.050 -0.100 0.000 0.937 158 N CB 0.995 39.446 38.487 -0.060 0.000 1.163 158 N HN 0.429 nan 8.380 nan 0.000 0.509 159 M N 1.099 120.575 119.600 -0.207 0.000 2.444 159 M HA 0.603 5.082 4.480 -0.001 0.000 0.319 159 M C 0.041 176.380 176.300 0.066 0.000 1.183 159 M CA -0.889 54.282 55.300 -0.214 0.000 1.032 159 M CB 1.550 33.748 32.600 -0.669 0.000 1.569 159 M HN 0.364 nan 8.290 nan 0.000 0.468 160 A N 2.771 125.735 122.820 0.241 0.000 2.459 160 A HA 0.745 5.065 4.320 -0.001 0.000 0.296 160 A C -1.395 176.380 177.584 0.318 0.000 1.039 160 A CA -0.681 51.507 52.037 0.251 0.000 0.698 160 A CB 1.223 20.280 19.000 0.096 0.000 1.261 160 A HN 0.791 nan 8.150 nan 0.000 0.405 161 L N 2.593 123.890 121.223 0.123 0.000 2.264 161 L HA 0.379 4.719 4.340 -0.001 0.000 0.289 161 L C -0.157 176.776 176.870 0.106 0.000 1.044 161 L CA -0.770 54.032 54.840 -0.064 0.000 0.807 161 L CB 1.305 43.222 42.059 -0.238 0.000 1.192 161 L HN 0.725 nan 8.230 nan 0.000 0.425 162 L N 5.028 126.286 121.223 0.059 0.000 2.410 162 L HA 0.276 4.615 4.340 -0.001 0.000 0.273 162 L C -0.431 176.373 176.870 -0.110 0.000 1.152 162 L CA 0.610 55.381 54.840 -0.115 0.000 0.855 162 L CB 0.401 42.415 42.059 -0.074 0.000 1.129 162 L HN 0.399 nan 8.230 nan 0.000 0.463 163 L N 3.946 125.082 121.223 -0.144 0.000 2.334 163 L HA 0.428 4.768 4.340 -0.001 0.000 0.272 163 L C 0.383 177.197 176.870 -0.094 0.000 1.020 163 L CA -0.813 53.968 54.840 -0.098 0.000 0.812 163 L CB 1.374 43.386 42.059 -0.077 0.000 1.264 163 L HN 0.604 nan 8.230 nan 0.000 0.439 164 E N 1.114 121.266 120.200 -0.079 0.000 2.558 164 E HA 0.072 4.421 4.350 -0.001 0.000 0.255 164 E C 0.864 177.427 176.600 -0.061 0.000 0.968 164 E CA 1.037 57.399 56.400 -0.064 0.000 0.939 164 E CB 0.339 30.003 29.700 -0.060 0.000 0.921 164 E HN 0.824 nan 8.360 nan 0.000 0.477 165 G N 2.735 111.503 108.800 -0.052 0.000 2.157 165 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.248 165 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.248 165 G C 0.490 175.361 174.900 -0.049 0.000 0.979 165 G CA -0.007 45.066 45.100 -0.045 0.000 0.650 165 G HN 1.371 nan 8.290 nan 0.000 0.529 166 G N -1.687 107.071 108.800 -0.069 0.000 2.690 166 G HA2 0.543 4.503 3.960 -0.001 0.000 0.686 166 G HA3 0.543 4.503 3.960 -0.001 0.000 0.686 166 G C 1.060 175.899 174.900 -0.101 0.000 1.277 166 G CA 0.924 45.972 45.100 -0.086 0.000 0.799 166 G HN 2.686 nan 8.290 nan 0.000 0.613 167 G N -0.285 108.428 108.800 -0.145 0.000 2.661 167 G HA2 0.419 4.379 3.960 -0.001 0.000 0.685 167 G HA3 0.419 4.379 3.960 -0.001 0.000 0.685 167 G C -0.713 174.046 174.900 -0.233 0.000 1.298 167 G CA 0.443 45.483 45.100 -0.100 0.000 0.855 167 G HN 1.996 nan 8.290 nan 0.000 0.560 168 H N -1.207 117.910 119.070 0.079 0.000 2.679 168 H HA 0.575 5.130 4.556 -0.001 0.000 0.360 168 H C -1.035 174.403 175.328 0.183 0.000 1.105 168 H CA -0.456 55.656 56.048 0.107 0.000 1.196 168 H CB 1.916 31.727 29.762 0.082 0.000 1.636 168 H HN 0.734 nan 8.280 nan 0.000 0.531 169 Y N 4.271 124.674 120.300 0.171 0.000 2.334 169 Y HA 0.401 4.950 4.550 -0.001 0.000 0.336 169 Y C -1.541 174.500 175.900 0.235 0.000 0.960 169 Y CA -1.054 57.144 58.100 0.163 0.000 1.164 169 Y CB 0.371 38.893 38.460 0.104 0.000 1.155 169 Y HN 0.495 nan 8.280 nan 0.000 0.478 170 L N 6.159 127.382 121.223 0.000 0.000 2.375 170 L HA 0.539 4.878 4.340 -0.001 0.000 0.271 170 L C -0.404 176.385 176.870 -0.135 0.000 1.107 170 L CA -0.785 54.039 54.840 -0.028 0.000 0.806 170 L CB 1.295 43.375 42.059 0.035 0.000 1.146 170 L HN 0.760 nan 8.230 nan 0.000 0.447 171 C N 1.630 120.878 119.300 -0.086 0.000 2.608 171 C HA 0.387 4.846 4.460 -0.001 0.000 0.325 171 C C -1.035 173.907 174.990 -0.081 0.000 1.147 171 C CA -0.765 58.124 59.018 -0.216 0.000 1.359 171 C CB 1.390 28.906 27.740 -0.374 0.000 1.912 171 C HN 0.735 nan 8.230 nan 0.000 0.466 172 D N 3.872 124.227 120.400 -0.076 0.000 2.249 172 D HA 0.384 5.024 4.640 -0.001 0.000 0.246 172 D C -0.779 175.587 176.300 0.109 0.000 1.114 172 D CA 0.176 54.178 54.000 0.003 0.000 0.854 172 D CB 0.990 41.774 40.800 -0.025 0.000 1.132 172 D HN 0.352 nan 8.370 nan 0.000 0.461 173 F N 1.882 121.710 119.950 -0.203 0.000 2.411 173 F HA 0.281 4.807 4.527 -0.001 0.000 0.352 173 F C 0.786 176.493 175.800 -0.154 0.000 1.123 173 F CA -0.802 57.073 58.000 -0.209 0.000 1.044 173 F CB 1.319 40.165 39.000 -0.257 0.000 1.135 173 F HN 0.019 nan 8.300 nan 0.000 0.461 174 K N 2.424 122.799 120.400 -0.041 0.000 2.292 174 K HA 0.674 4.993 4.320 -0.001 0.000 0.257 174 K C -1.315 175.206 176.600 -0.131 0.000 0.940 174 K CA -0.351 55.902 56.287 -0.058 0.000 0.811 174 K CB 1.319 33.786 32.500 -0.055 0.000 1.120 174 K HN 0.648 nan 8.250 nan 0.000 0.428 175 T N 2.448 116.902 114.554 -0.166 0.000 2.879 175 T HA 0.267 4.617 4.350 -0.001 0.000 0.290 175 T C -0.990 173.472 174.700 -0.397 0.000 0.993 175 T CA -0.641 61.257 62.100 -0.338 0.000 0.975 175 T CB 1.677 70.194 68.868 -0.586 0.000 0.981 175 T HN 0.499 nan 8.240 nan 0.000 0.439 176 T N 3.575 117.950 114.554 -0.299 0.000 2.749 176 T HA 0.499 4.849 4.350 -0.001 0.000 0.287 176 T C -0.867 173.739 174.700 -0.157 0.000 0.970 176 T CA -0.426 61.553 62.100 -0.202 0.000 0.980 176 T CB 0.143 68.967 68.868 -0.073 0.000 0.924 176 T HN 0.400 nan 8.240 nan 0.000 0.456 177 Y N 1.845 122.234 120.300 0.149 0.000 2.360 177 Y HA 0.564 5.113 4.550 -0.001 0.000 0.337 177 Y C 0.526 176.607 175.900 0.301 0.000 1.039 177 Y CA -1.057 57.250 58.100 0.345 0.000 1.109 177 Y CB 1.460 40.157 38.460 0.395 0.000 1.201 177 Y HN 0.427 nan 8.280 nan 0.000 0.458 178 K N 2.314 123.070 120.400 0.594 0.000 2.656 178 K HA 0.749 5.068 4.320 -0.001 0.000 0.241 178 K C -1.132 175.674 176.600 0.343 0.000 0.967 178 K CA -0.505 56.023 56.287 0.402 0.000 0.946 178 K CB 0.742 33.378 32.500 0.228 0.000 1.164 178 K HN 0.837 nan 8.250 nan 0.000 0.459 179 A N 3.449 126.388 122.820 0.199 0.000 2.407 179 A HA 0.188 4.508 4.320 -0.001 0.000 0.248 179 A C 0.090 177.653 177.584 -0.036 0.000 1.082 179 A CA -0.145 51.843 52.037 -0.083 0.000 0.785 179 A CB 0.334 19.024 19.000 -0.517 0.000 1.020 179 A HN 0.877 nan 8.150 nan 0.000 0.489 180 K N 0.614 120.976 120.400 -0.064 0.000 2.469 180 K HA 0.096 4.416 4.320 -0.001 0.000 0.201 180 K C 0.058 176.616 176.600 -0.071 0.000 1.028 180 K CA 0.342 56.599 56.287 -0.050 0.000 1.170 180 K CB -0.135 32.338 32.500 -0.044 0.000 0.874 180 K HN 0.749 nan 8.250 nan 0.000 0.507 181 K N -1.940 118.397 120.400 -0.105 0.000 2.555 181 K HA 0.277 4.597 4.320 -0.001 0.000 0.279 181 K C -0.892 175.638 176.600 -0.117 0.000 0.986 181 K CA -0.945 55.285 56.287 -0.095 0.000 0.880 181 K CB 1.340 33.782 32.500 -0.095 0.000 1.474 181 K HN -0.269 nan 8.250 nan 0.000 0.433 182 V N 2.039 121.901 119.914 -0.086 0.000 2.521 182 V HA 0.221 4.340 4.120 -0.001 0.000 0.286 182 V C 0.298 176.321 176.094 -0.118 0.000 1.034 182 V CA -0.306 61.944 62.300 -0.084 0.000 1.045 182 V CB 0.445 32.238 31.823 -0.050 0.000 0.974 182 V HN 0.572 nan 8.190 nan 0.000 0.480 183 V N 2.950 122.773 119.914 -0.153 0.000 3.074 183 V HA 0.652 4.772 4.120 -0.001 0.000 0.314 183 V C -0.275 175.755 176.094 -0.106 0.000 1.117 183 V CA -1.104 61.088 62.300 -0.179 0.000 1.014 183 V CB 1.930 33.540 31.823 -0.356 0.000 1.057 183 V HN 0.925 nan 8.190 nan 0.000 0.438 184 Q N 2.290 122.034 119.800 -0.093 0.000 2.304 184 Q HA 0.533 4.872 4.340 -0.001 0.000 0.260 184 Q C -1.051 174.927 176.000 -0.037 0.000 0.965 184 Q CA -0.446 55.325 55.803 -0.054 0.000 0.898 184 Q CB 1.117 29.826 28.738 -0.048 0.000 1.196 184 Q HN 0.753 nan 8.270 nan 0.000 0.402 185 L N 5.188 126.412 121.223 0.000 0.000 2.349 185 L HA 0.435 4.775 4.340 -0.001 0.000 0.275 185 L C -1.766 175.104 176.870 0.000 0.000 1.115 185 L CA -2.087 52.770 54.840 0.029 0.000 0.820 185 L CB 0.636 42.712 42.059 0.029 0.000 1.135 185 L HN 0.682 nan 8.230 nan 0.000 0.445 186 P HA 0.226 nan 4.420 nan 0.000 0.278 186 P C -1.179 176.160 177.300 0.065 0.000 1.258 186 P CA -0.650 62.448 63.100 -0.003 0.000 0.811 186 P CB 0.999 32.675 31.700 -0.040 0.000 1.063 187 D N -0.527 119.940 120.400 0.111 0.000 2.377 187 D HA 0.311 4.950 4.640 -0.001 0.000 0.245 187 D C 0.268 176.715 176.300 0.244 0.000 1.196 187 D CA -0.019 54.069 54.000 0.147 0.000 0.962 187 D CB 0.225 41.112 40.800 0.144 0.000 1.127 187 D HN 0.401 nan 8.370 nan 0.000 0.471 188 A N 1.287 124.197 122.820 0.150 0.000 2.520 188 A HA 0.340 4.659 4.320 -0.001 0.000 0.245 188 A C 0.263 177.905 177.584 0.096 0.000 1.072 188 A CA 0.302 52.375 52.037 0.061 0.000 0.761 188 A CB -0.234 18.745 19.000 -0.034 0.000 1.004 188 A HN 0.758 nan 8.150 nan 0.000 0.499 189 H N -0.369 118.561 119.070 -0.233 0.000 3.110 189 H HA 0.722 5.278 4.556 -0.001 0.000 0.277 189 H C -1.756 173.176 175.328 -0.660 0.000 1.571 189 H CA -1.077 54.787 56.048 -0.306 0.000 1.206 189 H CB 0.784 30.448 29.762 -0.163 0.000 1.852 189 H HN 0.435 nan 8.280 nan 0.000 0.629 190 F N -0.452 119.506 119.950 0.013 0.000 2.593 190 F HA 0.581 5.108 4.527 -0.001 0.000 0.320 190 F C -0.399 175.336 175.800 -0.108 0.000 1.060 190 F CA -1.070 56.879 58.000 -0.085 0.000 0.940 190 F CB 2.555 41.527 39.000 -0.046 0.000 1.268 190 F HN 0.247 nan 8.300 nan 0.000 0.475 191 V N 1.550 121.471 119.914 0.012 0.000 2.525 191 V HA 0.320 4.439 4.120 -0.001 0.000 0.299 191 V C -1.108 174.827 176.094 -0.265 0.000 1.034 191 V CA -0.873 61.304 62.300 -0.204 0.000 0.863 191 V CB 1.629 33.259 31.823 -0.322 0.000 0.999 191 V HN 0.593 nan 8.190 nan 0.000 0.423 192 D N 3.379 123.614 120.400 -0.275 0.000 2.256 192 D HA 0.449 5.089 4.640 -0.001 0.000 0.250 192 D C -0.286 175.791 176.300 -0.371 0.000 1.093 192 D CA 0.006 53.869 54.000 -0.228 0.000 0.882 192 D CB 0.880 41.576 40.800 -0.174 0.000 1.185 192 D HN 0.534 nan 8.370 nan 0.000 0.437 193 H N 1.218 120.212 119.070 -0.127 0.000 2.747 193 H HA 0.528 5.084 4.556 -0.001 0.000 0.371 193 H C -0.304 174.973 175.328 -0.086 0.000 1.161 193 H CA -0.689 55.286 56.048 -0.121 0.000 1.167 193 H CB 2.690 32.367 29.762 -0.141 0.000 1.732 193 H HN 0.199 nan 8.280 nan 0.000 0.544 194 R N 2.315 122.876 120.500 0.101 0.000 2.510 194 R HA 0.374 4.714 4.340 -0.001 0.000 0.294 194 R C -1.590 174.796 176.300 0.144 0.000 1.056 194 R CA -0.514 55.659 56.100 0.122 0.000 0.918 194 R CB 1.611 31.994 30.300 0.139 0.000 1.187 194 R HN 0.621 nan 8.270 nan 0.000 0.437 195 I N 3.060 123.713 120.570 0.138 0.000 2.441 195 I HA 0.407 4.576 4.170 -0.001 0.000 0.295 195 I C -1.037 175.230 176.117 0.251 0.000 0.994 195 I CA -0.428 60.968 61.300 0.160 0.000 1.144 195 I CB 1.566 39.620 38.000 0.090 0.000 1.314 195 I HN 0.697 nan 8.210 nan 0.000 0.445 196 E N 7.067 127.434 120.200 0.279 0.000 2.304 196 E HA 0.381 4.730 4.350 -0.001 0.000 0.277 196 E C -1.219 175.521 176.600 0.234 0.000 0.898 196 E CA -0.639 55.916 56.400 0.258 0.000 0.764 196 E CB 2.601 32.446 29.700 0.242 0.000 1.216 196 E HN 0.494 nan 8.360 nan 0.000 0.419 197 I N 4.229 124.918 120.570 0.198 0.000 2.452 197 I HA -0.007 4.162 4.170 -0.001 0.000 0.287 197 I C 1.069 177.245 176.117 0.099 0.000 1.079 197 I CA 0.283 61.675 61.300 0.153 0.000 1.387 197 I CB 0.491 38.589 38.000 0.164 0.000 1.404 197 I HN 0.546 nan 8.210 nan 0.000 0.522 198 L N 6.090 127.355 121.223 0.070 0.000 2.463 198 L HA 0.358 4.697 4.340 -0.001 0.000 0.219 198 L C 0.977 177.839 176.870 -0.013 0.000 1.088 198 L CA 0.002 54.854 54.840 0.020 0.000 0.849 198 L CB -0.152 41.910 42.059 0.005 0.000 1.012 198 L HN 0.731 nan 8.230 nan 0.000 0.468 199 G N 0.299 109.082 108.800 -0.028 0.000 2.673 199 G HA2 0.491 4.450 3.960 -0.001 0.000 0.292 199 G HA3 0.491 4.450 3.960 -0.001 0.000 0.292 199 G C -1.930 172.887 174.900 -0.138 0.000 1.450 199 G CA -0.526 44.529 45.100 -0.076 0.000 0.837 199 G HN 0.238 nan 8.290 nan 0.000 0.505 200 N N -0.511 118.055 118.700 -0.223 0.000 2.815 200 N HA 0.466 5.206 4.740 -0.001 0.000 0.253 200 N C -1.346 173.937 175.510 -0.379 0.000 1.202 200 N CA -0.862 51.958 53.050 -0.382 0.000 0.925 200 N CB 2.082 40.140 38.487 -0.714 0.000 1.622 200 N HN 0.580 nan 8.380 nan 0.000 0.497 201 D N 0.209 120.399 120.400 -0.350 0.000 2.423 201 D HA 0.320 4.960 4.640 -0.001 0.000 0.255 201 D C 0.533 176.619 176.300 -0.358 0.000 1.174 201 D CA -0.459 53.376 54.000 -0.276 0.000 1.008 201 D CB 0.745 41.441 40.800 -0.173 0.000 1.101 201 D HN 0.412 nan 8.370 nan 0.000 0.516 202 S N -0.924 114.639 115.700 -0.228 0.000 2.380 202 S HA -0.164 4.305 4.470 -0.001 0.000 0.229 202 S C 0.695 175.215 174.600 -0.135 0.000 1.043 202 S CA 1.431 59.521 58.200 -0.182 0.000 1.038 202 S CB -0.299 62.840 63.200 -0.101 0.000 0.872 202 S HN 0.521 nan 8.310 nan 0.000 0.456 203 D N -0.684 119.661 120.400 -0.091 0.000 2.525 203 D HA 0.237 4.877 4.640 -0.001 0.000 0.229 203 D C -0.529 175.826 176.300 0.091 0.000 1.202 203 D CA -0.212 53.800 54.000 0.020 0.000 0.828 203 D CB 0.012 40.803 40.800 -0.015 0.000 1.008 203 D HN 0.404 nan 8.370 nan 0.000 0.493 204 Y N -0.267 119.930 120.300 -0.171 0.000 4.324 204 Y HA -0.331 4.219 4.550 -0.001 0.000 0.224 204 Y C 1.528 177.288 175.900 -0.233 0.000 1.113 204 Y CA 0.173 58.101 58.100 -0.288 0.000 1.887 204 Y CB -2.067 36.183 38.460 -0.351 0.000 1.602 204 Y HN 0.160 nan 8.280 nan 0.000 0.654 205 N N 0.681 119.348 118.700 -0.056 0.000 2.166 205 N HA -0.086 4.654 4.740 -0.001 0.000 0.186 205 N C 0.344 175.836 175.510 -0.031 0.000 1.019 205 N CA 1.503 54.544 53.050 -0.014 0.000 0.856 205 N CB 0.048 38.524 38.487 -0.018 0.000 0.993 205 N HN 0.495 nan 8.380 nan 0.000 0.426 206 K N 0.528 120.867 120.400 -0.101 0.000 2.376 206 K HA 0.557 4.876 4.320 -0.001 0.000 0.257 206 K C -1.181 175.310 176.600 -0.182 0.000 0.939 206 K CA -0.453 55.775 56.287 -0.097 0.000 0.809 206 K CB 3.105 35.560 32.500 -0.075 0.000 1.121 206 K HN -0.292 nan 8.250 nan 0.000 0.425 207 V N 2.660 122.483 119.914 -0.153 0.000 2.686 207 V HA 0.294 4.413 4.120 -0.001 0.000 0.306 207 V C -0.808 175.253 176.094 -0.055 0.000 1.065 207 V CA -0.962 61.227 62.300 -0.185 0.000 0.894 207 V CB 2.058 33.653 31.823 -0.380 0.000 1.004 207 V HN 0.651 nan 8.190 nan 0.000 0.424 208 K N 3.946 124.325 120.400 -0.035 0.000 2.234 208 K HA 0.692 5.011 4.320 -0.001 0.000 0.277 208 K C -1.482 175.158 176.600 0.067 0.000 1.038 208 K CA -0.529 55.770 56.287 0.020 0.000 0.888 208 K CB 1.330 33.835 32.500 0.008 0.000 1.091 208 K HN 0.513 nan 8.250 nan 0.000 0.467 209 L N 5.362 126.650 121.223 0.108 0.000 2.365 209 L HA 0.480 4.820 4.340 -0.001 0.000 0.273 209 L C -1.823 175.161 176.870 0.189 0.000 1.000 209 L CA -0.647 54.287 54.840 0.157 0.000 0.819 209 L CB 1.456 43.618 42.059 0.171 0.000 1.284 209 L HN 0.681 nan 8.230 nan 0.000 0.418 210 Y N 3.475 123.813 120.300 0.063 0.000 2.477 210 Y HA 0.653 5.203 4.550 -0.000 0.000 0.347 210 Y C -1.155 174.783 175.900 0.065 0.000 0.981 210 Y CA -0.473 57.652 58.100 0.042 0.000 1.033 210 Y CB 1.583 40.065 38.460 0.038 0.000 1.245 210 Y HN 0.741 nan 8.280 nan 0.000 0.455 211 E N 4.335 124.113 120.200 -0.703 0.000 2.314 211 E HA 0.245 4.594 4.350 -0.001 0.000 0.272 211 E C -2.057 174.137 176.600 -0.676 0.000 0.884 211 E CA -0.845 55.264 56.400 -0.485 0.000 0.753 211 E CB 1.786 31.378 29.700 -0.179 0.000 1.213 211 E HN 0.945 nan 8.360 nan 0.000 0.432 212 H N 1.347 120.187 119.070 -0.384 0.000 2.589 212 H HA 0.744 5.299 4.556 -0.001 0.000 0.351 212 H C -1.650 173.614 175.328 -0.107 0.000 1.074 212 H CA -0.647 55.282 56.048 -0.198 0.000 1.203 212 H CB 1.676 31.439 29.762 0.003 0.000 1.558 212 H HN 0.526 nan 8.280 nan 0.000 0.522 213 A N 4.083 126.981 122.820 0.129 0.000 2.549 213 A HA 0.599 4.919 4.320 -0.001 0.000 0.297 213 A C -1.700 175.806 177.584 -0.130 0.000 1.061 213 A CA -0.525 51.423 52.037 -0.148 0.000 0.690 213 A CB 1.801 20.648 19.000 -0.254 0.000 1.287 213 A HN 0.433 nan 8.150 nan 0.000 0.402 214 V N 1.092 120.848 119.914 -0.264 0.000 2.655 214 V HA 0.650 4.769 4.120 -0.001 0.000 0.301 214 V C 0.386 176.294 176.094 -0.310 0.000 1.082 214 V CA -0.279 61.883 62.300 -0.231 0.000 0.899 214 V CB 1.462 33.185 31.823 -0.167 0.000 1.014 214 V HN 1.597 nan 8.190 nan 0.000 0.429 215 A N 5.558 128.111 122.820 -0.446 0.000 2.340 215 A HA 0.960 5.280 4.320 -0.001 0.000 0.268 215 A C 0.151 177.571 177.584 -0.273 0.000 1.100 215 A CA -0.233 51.521 52.037 -0.472 0.000 0.803 215 A CB 0.629 18.943 19.000 -1.144 0.000 1.043 215 A HN 1.091 nan 8.150 nan 0.000 0.488 216 R N 0.005 120.430 120.500 -0.126 0.000 2.728 216 R HA 0.563 4.902 4.340 -0.001 0.000 0.274 216 R C -1.735 174.607 176.300 0.070 0.000 1.030 216 R CA -0.855 55.204 56.100 -0.068 0.000 0.876 216 R CB 0.451 30.746 30.300 -0.008 0.000 1.259 216 R HN 0.475 nan 8.270 nan 0.000 0.468 217 Y N 0.129 120.541 120.300 0.186 0.000 2.436 217 Y HA 0.397 4.947 4.550 -0.001 0.000 0.336 217 Y C 1.163 177.202 175.900 0.232 0.000 1.318 217 Y CA -0.637 57.628 58.100 0.275 0.000 1.493 217 Y CB 1.012 39.560 38.460 0.147 0.000 1.547 217 Y HN 0.681 nan 8.280 nan 0.000 0.549 218 S N 2.415 118.374 115.700 0.431 0.000 2.558 218 S HA 0.051 4.521 4.470 -0.001 0.000 0.288 218 S C -1.409 173.234 174.600 0.072 0.000 1.318 218 S CA -1.065 57.190 58.200 0.092 0.000 1.056 218 S CB 0.196 63.457 63.200 0.102 0.000 0.853 218 S HN 0.508 nan 8.310 nan 0.000 0.505 219 P HA 0.125 nan 4.420 nan 0.000 0.236 219 P C -0.246 177.061 177.300 0.012 0.000 1.177 219 P CA 0.390 63.493 63.100 0.006 0.000 0.773 219 P CB -0.018 31.663 31.700 -0.030 0.000 0.878 220 L N 1.670 122.896 121.223 0.006 0.000 2.290 220 L HA 0.349 4.689 4.340 -0.001 0.000 0.284 220 L C -2.031 174.857 176.870 0.031 0.000 1.078 220 L CA -2.224 52.623 54.840 0.012 0.000 0.815 220 L CB -0.109 41.950 42.059 0.001 0.000 1.162 220 L HN -0.213 nan 8.230 nan 0.000 0.435 221 P HA 0.040 nan 4.420 nan 0.000 0.271 221 P C -0.200 177.126 177.300 0.043 0.000 1.226 221 P CA -0.090 63.033 63.100 0.038 0.000 0.765 221 P CB 0.895 32.614 31.700 0.031 0.000 0.835 222 S N 2.336 118.069 115.700 0.056 0.000 2.549 222 S HA -0.018 4.451 4.470 -0.001 0.000 0.286 222 S C 1.157 175.777 174.600 0.034 0.000 1.314 222 S CA -0.278 57.962 58.200 0.066 0.000 1.062 222 S CB 0.188 63.456 63.200 0.112 0.000 0.865 222 S HN 0.272 nan 8.310 nan 0.000 0.498 223 Q N 2.565 122.385 119.800 0.034 0.000 2.398 223 Q HA 0.180 4.520 4.340 -0.001 0.000 0.204 223 Q C -0.067 175.940 176.000 0.013 0.000 0.932 223 Q CA 0.495 56.313 55.803 0.024 0.000 0.916 223 Q CB 0.127 28.881 28.738 0.027 0.000 1.024 223 Q HN 0.499 nan 8.270 nan 0.000 0.504 224 V N 0.869 120.774 119.914 -0.015 0.000 2.487 224 V HA 0.243 4.362 4.120 -0.001 0.000 0.298 224 V C -0.799 175.118 176.094 -0.295 0.000 1.028 224 V CA -1.281 60.989 62.300 -0.050 0.000 0.860 224 V CB 1.635 33.462 31.823 0.007 0.000 0.991 224 V HN 0.283 nan 8.190 nan 0.000 0.427 225 W N 5.697 126.790 121.300 -0.345 0.000 2.190 225 W HA 0.502 5.161 4.660 -0.001 0.000 0.330 225 W C -0.132 176.085 176.519 -0.504 0.000 1.299 225 W CA 0.422 57.505 57.345 -0.437 0.000 1.215 225 W CB 0.380 29.733 29.460 -0.178 0.000 1.147 225 W HN 0.759 nan 8.180 nan 0.000 0.563 226 H N 2.868 121.254 119.070 -1.140 0.000 2.851 226 H HA 0.681 5.236 4.556 -0.001 0.000 0.372 226 H C -0.708 173.658 175.328 -1.603 0.000 1.158 226 H CA -0.885 54.471 56.048 -1.154 0.000 1.159 226 H CB 1.312 30.818 29.762 -0.426 0.000 1.757 226 H HN 0.665 nan 8.280 nan 0.000 0.546 227 H N 0.000 118.390 119.070 -1.134 0.000 2.539 227 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 227 H CA 0.000 55.769 56.048 -0.465 0.000 1.023 227 H CB 0.000 29.592 29.762 -0.283 0.000 1.292 227 H HN 0.000 nan 8.280 nan 0.000 0.496