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 2d0j_1_C DATA FIRST_RESID 78 DATA SEQUENCE QLPTIYAITP TYSRPVQKAE LTRLANTFRQ VAQLHWILVE DAAARSELVS DATA SEQUENCE RFLARAGLPS THLHVPTPRR XXXXGLPRAT EQRNAGLAWL RQRHQHQRAQ DATA SEQUENCE PGVLFFADDD NTYSLELFQE MRTTRKVSVW PVGLVGGRRY ERPLVENGKV DATA SEQUENCE VGWYTGWRAD RPFAIDMAGF AVSLQVILSN PKAVFKRRGS QPGMQESDFL DATA SEQUENCE KQITTVEELE PKANNCTKVL VWHTRTEKVN LANEPKYHLD TVKIEV 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 78 Q HA 0.000 nan 4.340 nan 0.000 0.214 78 Q C 0.000 176.005 176.000 0.009 0.000 1.003 78 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 78 Q CB 0.000 28.747 28.738 0.014 0.000 1.108 79 L N 2.310 123.535 121.223 0.003 0.000 2.660 79 L HA 0.232 4.572 4.340 -0.000 0.000 0.272 79 L C -2.311 174.558 176.870 -0.001 0.000 1.194 79 L CA -0.408 54.430 54.840 -0.002 0.000 0.945 79 L CB -0.058 41.994 42.059 -0.011 0.000 1.212 79 L HN 0.423 nan 8.230 nan 0.000 0.490 80 P HA 0.063 nan 4.420 nan 0.000 0.265 80 P C -0.811 176.482 177.300 -0.012 0.000 1.193 80 P CA 0.046 63.151 63.100 0.009 0.000 0.765 80 P CB 0.371 32.082 31.700 0.018 0.000 0.823 81 T N 4.126 118.667 114.554 -0.022 0.000 2.832 81 T HA 0.338 4.688 4.350 -0.000 0.000 0.296 81 T C 0.544 175.145 174.700 -0.165 0.000 0.968 81 T CA -0.081 61.939 62.100 -0.133 0.000 1.107 81 T CB 0.002 68.736 68.868 -0.223 0.000 0.916 81 T HN 0.202 nan 8.240 nan 0.000 0.517 82 I N 3.766 124.231 120.570 -0.174 0.000 2.304 82 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 82 I C -0.756 175.304 176.117 -0.095 0.000 1.018 82 I CA -0.716 60.564 61.300 -0.034 0.000 1.260 82 I CB 0.612 38.634 38.000 0.037 0.000 1.390 82 I HN 0.607 nan 8.210 nan 0.000 0.475 83 Y N 5.172 125.554 120.300 0.137 0.000 2.353 83 Y HA 0.528 5.077 4.550 -0.000 0.000 0.340 83 Y C 0.549 176.400 175.900 -0.082 0.000 0.972 83 Y CA -0.717 57.418 58.100 0.059 0.000 1.157 83 Y CB 1.401 39.887 38.460 0.044 0.000 1.157 83 Y HN 0.579 nan 8.280 nan 0.000 0.495 84 A N 5.410 128.186 122.820 -0.073 0.000 2.260 84 A HA 0.540 4.859 4.320 -0.000 0.000 0.312 84 A C -0.537 176.957 177.584 -0.150 0.000 1.321 84 A CA -0.601 51.114 52.037 -0.537 0.000 0.928 84 A CB -0.052 18.560 19.000 -0.646 0.000 1.158 84 A HN 0.639 nan 8.150 nan 0.000 0.542 85 I N 3.336 123.746 120.570 -0.266 0.000 2.301 85 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 85 I C 0.017 176.180 176.117 0.075 0.000 1.046 85 I CA 0.449 61.732 61.300 -0.029 0.000 1.282 85 I CB 0.448 38.480 38.000 0.054 0.000 1.409 85 I HN 0.479 nan 8.210 nan 0.000 0.484 86 T N 8.725 123.358 114.554 0.133 0.000 2.842 86 T HA 0.346 4.696 4.350 -0.000 0.000 0.308 86 T C -2.420 172.324 174.700 0.074 0.000 1.041 86 T CA -1.268 60.949 62.100 0.196 0.000 0.964 86 T CB 1.703 70.873 68.868 0.504 0.000 0.972 86 T HN 0.367 nan 8.240 nan 0.000 0.460 87 P HA 0.452 nan 4.420 nan 0.000 0.282 87 P C -0.448 176.892 177.300 0.065 0.000 1.249 87 P CA -0.250 62.873 63.100 0.038 0.000 0.806 87 P CB 1.496 33.206 31.700 0.017 0.000 0.984 88 T N 1.524 116.113 114.554 0.059 0.000 2.816 88 T HA 0.688 5.038 4.350 -0.000 0.000 0.299 88 T C -1.865 172.940 174.700 0.174 0.000 1.230 88 T CA -0.548 61.603 62.100 0.085 0.000 1.007 88 T CB 0.946 69.786 68.868 -0.047 0.000 1.289 88 T HN 0.469 nan 8.240 nan 0.000 0.508 89 Y N -0.890 119.380 120.300 -0.051 0.000 2.581 89 Y HA 0.741 5.291 4.550 -0.000 0.000 0.337 89 Y C -0.608 175.263 175.900 -0.049 0.000 1.108 89 Y CA -1.142 56.933 58.100 -0.042 0.000 1.033 89 Y CB 0.842 39.283 38.460 -0.031 0.000 1.318 89 Y HN 0.461 nan 8.280 nan 0.000 0.459 90 S N 4.060 119.732 115.700 -0.046 0.000 2.516 90 S HA 0.530 5.000 4.470 -0.000 0.000 0.282 90 S C -0.390 174.081 174.600 -0.215 0.000 1.286 90 S CA -0.399 57.719 58.200 -0.136 0.000 1.066 90 S CB -0.139 63.039 63.200 -0.037 0.000 0.884 90 S HN 0.780 nan 8.310 nan 0.000 0.491 91 R N 1.969 122.310 120.500 -0.265 0.000 2.765 91 R HA 0.322 4.662 4.340 -0.000 0.000 0.277 91 R C -3.157 173.039 176.300 -0.173 0.000 1.028 91 R CA -1.570 54.395 56.100 -0.225 0.000 0.860 91 R CB -0.256 29.817 30.300 -0.378 0.000 1.270 91 R HN 0.189 nan 8.270 nan 0.000 0.484 92 P HA -0.199 nan 4.420 nan 0.000 0.216 92 P C 1.346 178.585 177.300 -0.102 0.000 1.154 92 P CA 1.858 64.903 63.100 -0.092 0.000 0.865 92 P CB 0.160 31.820 31.700 -0.066 0.000 0.789 93 V N -3.188 116.654 119.914 -0.120 0.000 3.541 93 V HA -0.030 4.090 4.120 -0.000 0.000 0.267 93 V C 2.273 178.277 176.094 -0.150 0.000 1.213 93 V CA 0.747 62.979 62.300 -0.113 0.000 1.149 93 V CB -1.236 30.532 31.823 -0.091 0.000 0.822 93 V HN 0.065 nan 8.190 nan 0.000 0.462 94 Q N 1.618 121.295 119.800 -0.205 0.000 2.047 94 Q HA -0.359 3.981 4.340 -0.000 0.000 0.211 94 Q C 2.372 178.225 176.000 -0.246 0.000 1.005 94 Q CA 2.982 58.638 55.803 -0.246 0.000 0.866 94 Q CB -0.273 28.298 28.738 -0.278 0.000 0.938 94 Q HN 0.739 nan 8.270 nan 0.000 0.414 95 K N -0.658 119.611 120.400 -0.219 0.000 2.097 95 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 95 K C 1.950 178.447 176.600 -0.171 0.000 1.049 95 K CA 1.171 57.312 56.287 -0.243 0.000 0.933 95 K CB -0.245 32.186 32.500 -0.115 0.000 0.717 95 K HN 0.332 nan 8.250 nan 0.000 0.442 96 A N 1.594 124.353 122.820 -0.103 0.000 1.858 96 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 96 A C 1.921 179.467 177.584 -0.063 0.000 1.190 96 A CA 1.604 53.608 52.037 -0.054 0.000 0.617 96 A CB -0.492 18.479 19.000 -0.048 0.000 0.827 96 A HN 0.353 nan 8.150 nan 0.000 0.443 97 E N 0.112 120.256 120.200 -0.093 0.000 2.085 97 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 97 E C 2.054 178.609 176.600 -0.076 0.000 0.994 97 E CA 1.144 57.498 56.400 -0.077 0.000 0.801 97 E CB -0.450 29.202 29.700 -0.081 0.000 0.743 97 E HN 0.685 nan 8.360 nan 0.000 0.453 98 L N 0.656 121.780 121.223 -0.164 0.000 2.141 98 L HA -0.120 4.219 4.340 -0.000 0.000 0.209 98 L C 2.522 179.433 176.870 0.067 0.000 1.094 98 L CA 1.116 55.857 54.840 -0.166 0.000 0.763 98 L CB -0.583 41.049 42.059 -0.711 0.000 0.908 98 L HN 0.094 nan 8.230 nan 0.000 0.437 99 T N 0.079 114.685 114.554 0.087 0.000 2.708 99 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 99 T C 1.888 176.677 174.700 0.149 0.000 1.037 99 T CA 1.695 64.009 62.100 0.357 0.000 1.146 99 T CB -0.194 68.830 68.868 0.260 0.000 0.865 99 T HN 0.463 nan 8.240 nan 0.000 0.435 100 R N 0.760 121.282 120.500 0.037 0.000 2.148 100 R HA 0.139 4.479 4.340 -0.000 0.000 0.223 100 R C 2.301 178.540 176.300 -0.103 0.000 1.088 100 R CA 0.683 56.768 56.100 -0.024 0.000 0.985 100 R CB -0.642 29.640 30.300 -0.030 0.000 0.880 100 R HN 0.254 nan 8.270 nan 0.000 0.451 101 L N 1.411 122.538 121.223 -0.161 0.000 2.056 101 L HA 0.088 4.428 4.340 -0.000 0.000 0.207 101 L C 2.437 178.916 176.870 -0.651 0.000 1.078 101 L CA 1.875 56.454 54.840 -0.435 0.000 0.749 101 L CB -0.647 41.150 42.059 -0.437 0.000 0.901 101 L HN 0.275 nan 8.230 nan 0.000 0.433 102 A N -0.571 122.034 122.820 -0.358 0.000 1.933 102 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 102 A C 2.103 179.591 177.584 -0.161 0.000 1.175 102 A CA 1.969 53.842 52.037 -0.274 0.000 0.628 102 A CB -1.005 18.095 19.000 0.166 0.000 0.814 102 A HN 0.692 nan 8.150 nan 0.000 0.444 103 N N -1.018 117.622 118.700 -0.101 0.000 2.289 103 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 103 N C 1.485 176.943 175.510 -0.086 0.000 1.016 103 N CA 1.556 54.564 53.050 -0.070 0.000 0.872 103 N CB -0.090 38.373 38.487 -0.040 0.000 0.973 103 N HN 0.478 nan 8.380 nan 0.000 0.433 104 T N 0.096 114.570 114.554 -0.133 0.000 2.814 104 T HA 0.049 4.399 4.350 -0.000 0.000 0.254 104 T C 1.530 176.202 174.700 -0.047 0.000 1.037 104 T CA 0.578 62.635 62.100 -0.071 0.000 1.143 104 T CB -0.307 68.543 68.868 -0.030 0.000 0.866 104 T HN 0.198 nan 8.240 nan 0.000 0.431 105 F N 1.349 121.102 119.950 -0.327 0.000 2.250 105 F HA -0.076 4.451 4.527 -0.000 0.000 0.301 105 F C 2.769 178.350 175.800 -0.365 0.000 1.077 105 F CA 0.417 58.136 58.000 -0.468 0.000 1.348 105 F CB -0.146 38.495 39.000 -0.598 0.000 1.040 105 F HN 0.036 nan 8.300 nan 0.000 0.509 106 R N 1.061 121.520 120.500 -0.068 0.000 2.152 106 R HA -0.177 4.163 4.340 -0.000 0.000 0.232 106 R C 1.481 177.720 176.300 -0.103 0.000 1.117 106 R CA 1.245 57.298 56.100 -0.078 0.000 0.981 106 R CB -0.133 30.128 30.300 -0.064 0.000 0.870 106 R HN 0.381 nan 8.270 nan 0.000 0.451 107 Q N -0.281 119.445 119.800 -0.122 0.000 2.320 107 Q HA 0.126 4.466 4.340 -0.000 0.000 0.201 107 Q C -0.702 175.190 176.000 -0.181 0.000 0.910 107 Q CA -0.147 55.582 55.803 -0.123 0.000 0.946 107 Q CB 1.245 29.930 28.738 -0.089 0.000 1.062 107 Q HN 0.053 nan 8.270 nan 0.000 0.503 108 V N 1.250 121.000 119.914 -0.274 0.000 2.398 108 V HA 0.463 4.583 4.120 -0.000 0.000 0.286 108 V C 0.123 176.079 176.094 -0.230 0.000 1.026 108 V CA -0.927 61.162 62.300 -0.352 0.000 0.868 108 V CB 1.210 32.598 31.823 -0.725 0.000 0.982 108 V HN 0.188 nan 8.190 nan 0.000 0.443 109 A N 4.214 126.938 122.820 -0.160 0.000 2.462 109 A HA 0.414 4.734 4.320 -0.000 0.000 0.243 109 A C 0.732 178.247 177.584 -0.115 0.000 1.076 109 A CA -0.064 51.906 52.037 -0.112 0.000 0.773 109 A CB 0.045 18.999 19.000 -0.077 0.000 1.010 109 A HN 0.911 nan 8.150 nan 0.000 0.493 110 Q N -1.352 118.390 119.800 -0.097 0.000 2.443 110 Q HA -0.199 4.141 4.340 -0.000 0.000 0.337 110 Q C -0.863 175.058 176.000 -0.131 0.000 1.401 110 Q CA 1.156 56.901 55.803 -0.095 0.000 0.943 110 Q CB -1.357 27.338 28.738 -0.071 0.000 1.177 110 Q HN 0.731 nan 8.270 nan 0.000 0.394 111 L N 0.341 121.476 121.223 -0.146 0.000 2.349 111 L HA 0.473 4.812 4.340 -0.000 0.000 0.278 111 L C -0.399 176.422 176.870 -0.081 0.000 0.996 111 L CA -0.827 53.912 54.840 -0.167 0.000 0.825 111 L CB 1.372 43.261 42.059 -0.285 0.000 1.243 111 L HN 0.327 nan 8.230 nan 0.000 0.412 112 H N 4.735 123.689 119.070 -0.193 0.000 2.541 112 H HA 0.196 4.751 4.556 -0.000 0.000 0.316 112 H C -1.437 173.955 175.328 0.107 0.000 1.043 112 H CA -0.815 55.206 56.048 -0.046 0.000 1.232 112 H CB 0.853 30.560 29.762 -0.091 0.000 1.406 112 H HN 0.698 nan 8.280 nan 0.000 0.469 113 W N 7.892 129.339 121.300 0.245 0.000 2.358 113 W HA 0.260 4.920 4.660 -0.000 0.000 0.307 113 W C -1.110 175.476 176.519 0.111 0.000 1.203 113 W CA -1.195 56.230 57.345 0.133 0.000 1.279 113 W CB -0.042 29.506 29.460 0.148 0.000 1.264 113 W HN 0.540 nan 8.180 nan 0.000 0.474 114 I N 8.449 129.097 120.570 0.131 0.000 2.313 114 I HA 0.054 4.224 4.170 -0.000 0.000 0.286 114 I C -0.327 175.617 176.117 -0.288 0.000 1.091 114 I CA -0.950 60.233 61.300 -0.194 0.000 1.216 114 I CB 0.356 38.224 38.000 -0.219 0.000 1.434 114 I HN 0.036 nan 8.210 nan 0.000 0.487 115 L N 8.395 129.309 121.223 -0.513 0.000 2.265 115 L HA 0.403 4.743 4.340 -0.000 0.000 0.288 115 L C -0.295 176.396 176.870 -0.299 0.000 1.058 115 L CA -0.085 54.416 54.840 -0.565 0.000 0.809 115 L CB 1.278 42.785 42.059 -0.921 0.000 1.179 115 L HN 0.236 nan 8.230 nan 0.000 0.429 116 V N 5.274 125.085 119.914 -0.170 0.000 2.326 116 V HA 0.363 4.483 4.120 -0.000 0.000 0.281 116 V C 0.081 176.164 176.094 -0.019 0.000 1.015 116 V CA -0.863 61.398 62.300 -0.066 0.000 0.823 116 V CB 0.971 32.772 31.823 -0.037 0.000 1.009 116 V HN 0.702 nan 8.190 nan 0.000 0.436 117 E N 2.592 122.814 120.200 0.036 0.000 2.373 117 E HA 0.110 4.460 4.350 -0.000 0.000 0.267 117 E C -0.474 176.178 176.600 0.087 0.000 1.032 117 E CA -0.302 56.136 56.400 0.063 0.000 0.889 117 E CB 1.083 30.850 29.700 0.112 0.000 0.984 117 E HN 0.636 nan 8.360 nan 0.000 0.425 118 D N 2.328 122.778 120.400 0.084 0.000 2.494 118 D HA 0.354 4.993 4.640 -0.000 0.000 0.217 118 D C -1.318 175.027 176.300 0.075 0.000 1.153 118 D CA -0.178 53.863 54.000 0.068 0.000 0.954 118 D CB -0.138 40.691 40.800 0.049 0.000 1.034 118 D HN 0.485 nan 8.370 nan 0.000 0.518 119 A N 1.731 124.604 122.820 0.088 0.000 2.586 119 A HA 0.629 4.949 4.320 -0.000 0.000 0.291 119 A C 0.344 177.984 177.584 0.095 0.000 1.062 119 A CA -0.144 51.932 52.037 0.065 0.000 0.666 119 A CB 0.650 19.672 19.000 0.037 0.000 1.281 119 A HN 0.286 nan 8.150 nan 0.000 0.421 120 A N -0.365 122.480 122.820 0.042 0.000 2.167 120 A HA 0.585 4.905 4.320 -0.000 0.000 0.214 120 A C 1.009 178.544 177.584 -0.080 0.000 1.151 120 A CA 1.783 53.851 52.037 0.053 0.000 0.735 120 A CB -0.361 18.651 19.000 0.020 0.000 0.802 120 A HN 2.486 nan 8.150 nan 0.000 0.467 121 A N -0.960 121.711 122.820 -0.249 0.000 2.594 121 A HA 0.658 4.978 4.320 -0.000 0.000 0.295 121 A C -0.418 176.895 177.584 -0.452 0.000 1.071 121 A CA -0.852 50.852 52.037 -0.556 0.000 0.685 121 A CB 0.727 19.561 19.000 -0.277 0.000 1.285 121 A HN 0.287 nan 8.150 nan 0.000 0.405 122 R N 0.767 120.946 120.500 -0.535 0.000 2.643 122 R HA 0.393 4.733 4.340 -0.000 0.000 0.270 122 R C 0.609 176.850 176.300 -0.099 0.000 1.061 122 R CA 0.653 56.614 56.100 -0.232 0.000 1.107 122 R CB 0.595 30.642 30.300 -0.423 0.000 0.999 122 R HN 0.850 nan 8.270 nan 0.000 0.460 123 S N 0.584 116.303 115.700 0.031 0.000 2.617 123 S HA 0.145 4.614 4.470 -0.000 0.000 0.283 123 S C 0.638 175.272 174.600 0.057 0.000 1.189 123 S CA -0.911 57.302 58.200 0.022 0.000 1.036 123 S CB 1.886 65.097 63.200 0.018 0.000 1.014 123 S HN 0.677 nan 8.310 nan 0.000 0.522 124 E N 0.355 120.571 120.200 0.026 0.000 2.152 124 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 124 E C 1.752 178.385 176.600 0.056 0.000 0.983 124 E CA 0.669 57.091 56.400 0.037 0.000 0.818 124 E CB -0.183 29.526 29.700 0.015 0.000 0.758 124 E HN 0.731 nan 8.360 nan 0.000 0.467 125 L N 0.547 121.793 121.223 0.037 0.000 2.012 125 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 125 L C 2.181 179.088 176.870 0.062 0.000 1.073 125 L CA 1.151 56.014 54.840 0.037 0.000 0.748 125 L CB -0.038 42.018 42.059 -0.006 0.000 0.891 125 L HN 0.001 nan 8.230 nan 0.000 0.431 126 V N -1.249 118.684 119.914 0.032 0.000 2.488 126 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 126 V C 2.559 178.682 176.094 0.048 0.000 1.046 126 V CA 1.670 63.954 62.300 -0.027 0.000 1.053 126 V CB 0.016 31.730 31.823 -0.182 0.000 0.679 126 V HN 0.406 nan 8.190 nan 0.000 0.458 127 S N -0.326 115.503 115.700 0.215 0.000 2.382 127 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 127 S C 2.142 176.822 174.600 0.132 0.000 1.027 127 S CA 1.461 59.814 58.200 0.254 0.000 0.991 127 S CB -0.198 63.115 63.200 0.188 0.000 0.823 127 S HN 0.548 nan 8.310 nan 0.000 0.469 128 R N -0.156 120.409 120.500 0.108 0.000 2.062 128 R HA 0.015 4.355 4.340 -0.000 0.000 0.229 128 R C 2.097 178.446 176.300 0.082 0.000 1.128 128 R CA 1.387 57.533 56.100 0.077 0.000 0.960 128 R CB -0.594 29.747 30.300 0.068 0.000 0.855 128 R HN 0.410 nan 8.270 nan 0.000 0.432 129 F N 1.935 121.875 119.950 -0.016 0.000 2.065 129 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 129 F C 1.921 177.718 175.800 -0.005 0.000 1.112 129 F CA 1.603 59.595 58.000 -0.015 0.000 1.212 129 F CB -0.237 38.743 39.000 -0.033 0.000 0.975 129 F HN -0.086 nan 8.300 nan 0.000 0.476 130 L N -0.226 121.063 121.223 0.111 0.000 2.131 130 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 130 L C 2.757 179.597 176.870 -0.050 0.000 1.092 130 L CA 0.991 55.837 54.840 0.010 0.000 0.759 130 L CB -1.104 40.950 42.059 -0.009 0.000 0.903 130 L HN 0.310 nan 8.230 nan 0.000 0.435 131 A N 0.216 123.019 122.820 -0.027 0.000 1.930 131 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 131 A C 2.211 179.752 177.584 -0.071 0.000 1.175 131 A CA 1.233 53.253 52.037 -0.027 0.000 0.627 131 A CB -0.256 18.743 19.000 -0.001 0.000 0.815 131 A HN 0.382 nan 8.150 nan 0.000 0.443 132 R N -0.867 119.557 120.500 -0.126 0.000 2.362 132 R HA 0.334 4.674 4.340 -0.000 0.000 0.227 132 R C 1.868 178.019 176.300 -0.248 0.000 0.905 132 R CA 0.582 56.592 56.100 -0.151 0.000 1.067 132 R CB -0.027 30.198 30.300 -0.125 0.000 1.078 132 R HN 0.435 nan 8.270 nan 0.000 0.516 133 A N 1.191 123.800 122.820 -0.351 0.000 1.969 133 A HA 0.138 4.458 4.320 -0.000 0.000 0.218 133 A C 1.628 179.108 177.584 -0.173 0.000 1.169 133 A CA 1.716 53.499 52.037 -0.423 0.000 0.635 133 A CB -0.228 18.521 19.000 -0.420 0.000 0.810 133 A HN 0.463 nan 8.150 nan 0.000 0.445 134 G N -0.559 108.179 108.800 -0.104 0.000 4.240 134 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.254 134 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.254 134 G C 0.477 175.363 174.900 -0.025 0.000 1.712 134 G CA 0.008 45.072 45.100 -0.060 0.000 1.374 134 G HN 1.450 nan 8.290 nan 0.000 0.631 135 L N 1.812 123.035 121.223 0.000 0.000 2.536 135 L HA 0.496 4.836 4.340 -0.000 0.000 0.294 135 L C -1.463 175.431 176.870 0.039 0.000 1.257 135 L CA -0.754 54.098 54.840 0.020 0.000 0.850 135 L CB -0.605 41.483 42.059 0.049 0.000 1.105 135 L HN 0.400 nan 8.230 nan 0.000 0.517 136 P HA 0.191 nan 4.420 nan 0.000 0.271 136 P C -0.866 176.410 177.300 -0.040 0.000 1.216 136 P CA -0.198 62.850 63.100 -0.087 0.000 0.776 136 P CB 1.451 33.032 31.700 -0.199 0.000 0.881 137 S N 0.620 116.287 115.700 -0.055 0.000 2.643 137 S HA 0.606 5.075 4.470 -0.000 0.000 0.270 137 S C -0.998 173.659 174.600 0.095 0.000 1.166 137 S CA -0.697 57.560 58.200 0.096 0.000 0.815 137 S CB 1.337 64.598 63.200 0.101 0.000 1.139 137 S HN 0.344 nan 8.310 nan 0.000 0.472 138 T N 1.319 115.907 114.554 0.056 0.000 2.840 138 T HA 0.423 4.773 4.350 -0.000 0.000 0.287 138 T C -1.279 173.307 174.700 -0.190 0.000 0.991 138 T CA -0.344 61.675 62.100 -0.134 0.000 0.964 138 T CB 0.584 69.058 68.868 -0.657 0.000 0.954 138 T HN 0.725 nan 8.240 nan 0.000 0.438 139 H N 4.332 123.289 119.070 -0.189 0.000 2.705 139 H HA 0.613 5.169 4.556 -0.000 0.000 0.291 139 H C -0.636 174.614 175.328 -0.129 0.000 1.085 139 H CA -0.656 55.298 56.048 -0.156 0.000 1.357 139 H CB 0.339 30.054 29.762 -0.079 0.000 1.419 139 H HN 0.394 nan 8.280 nan 0.000 0.462 140 L N 4.163 125.460 121.223 0.124 0.000 2.279 140 L HA 0.469 4.809 4.340 -0.000 0.000 0.262 140 L C -0.841 176.113 176.870 0.140 0.000 1.019 140 L CA -1.166 53.687 54.840 0.022 0.000 0.823 140 L CB 2.086 44.077 42.059 -0.113 0.000 1.358 140 L HN 0.811 nan 8.230 nan 0.000 0.432 141 H N -1.067 118.017 119.070 0.023 0.000 3.079 141 H HA 0.769 5.325 4.556 -0.000 0.000 0.356 141 H C -1.713 173.623 175.328 0.014 0.000 1.221 141 H CA -1.005 55.057 56.048 0.024 0.000 1.185 141 H CB 1.811 31.582 29.762 0.014 0.000 1.882 141 H HN 0.406 nan 8.280 nan 0.000 0.543 142 V N 3.230 123.195 119.914 0.085 0.000 2.851 142 V HA 0.451 4.570 4.120 -0.000 0.000 0.290 142 V C -2.988 173.146 176.094 0.067 0.000 1.330 142 V CA -1.419 60.907 62.300 0.043 0.000 0.944 142 V CB 2.719 34.529 31.823 -0.022 0.000 1.090 142 V HN 0.927 nan 8.190 nan 0.000 0.436 143 P HA 0.318 nan 4.420 nan 0.000 0.282 143 P C -0.545 176.763 177.300 0.012 0.000 1.249 143 P CA 0.010 63.135 63.100 0.042 0.000 0.806 143 P CB 1.332 33.059 31.700 0.044 0.000 0.984 144 T N 4.693 119.243 114.554 -0.007 0.000 2.733 144 T HA 0.353 4.702 4.350 -0.000 0.000 0.294 144 T C -1.827 172.859 174.700 -0.024 0.000 0.956 144 T CA -0.845 61.240 62.100 -0.026 0.000 0.987 144 T CB 0.015 68.850 68.868 -0.054 0.000 0.920 144 T HN 0.365 nan 8.240 nan 0.000 0.470 145 P HA 0.135 nan 4.420 nan 0.000 0.281 145 P C -0.506 176.779 177.300 -0.024 0.000 1.274 145 P CA -0.734 62.356 63.100 -0.015 0.000 0.794 145 P CB 0.329 32.023 31.700 -0.011 0.000 1.201 146 R N 0.300 120.788 120.500 -0.020 0.000 2.770 146 R HA 0.235 4.574 4.340 -0.000 0.000 0.361 146 R C -0.012 176.270 176.300 -0.030 0.000 0.860 146 R CA 0.730 56.816 56.100 -0.023 0.000 1.071 146 R CB -1.009 29.280 30.300 -0.017 0.000 0.907 146 R HN 0.307 nan 8.270 nan 0.000 0.403 153 L N 2.830 124.012 121.223 -0.068 0.000 2.357 153 L HA 0.475 4.815 4.340 -0.000 0.000 0.273 153 L C -1.232 175.586 176.870 -0.088 0.000 1.080 153 L CA -1.784 53.014 54.840 -0.070 0.000 0.803 153 L CB 0.796 42.818 42.059 -0.061 0.000 1.174 153 L HN 0.025 nan 8.230 nan 0.000 0.443 154 P HA 0.221 nan 4.420 nan 0.000 0.272 154 P C -1.273 175.957 177.300 -0.118 0.000 1.240 154 P CA -0.446 62.589 63.100 -0.108 0.000 0.791 154 P CB 0.845 32.480 31.700 -0.108 0.000 0.978 155 R N -0.286 120.134 120.500 -0.134 0.000 2.912 155 R HA 0.667 5.007 4.340 -0.000 0.000 0.262 155 R C -0.023 176.184 176.300 -0.155 0.000 1.057 155 R CA -0.417 55.595 56.100 -0.146 0.000 0.981 155 R CB 0.816 31.010 30.300 -0.177 0.000 1.201 155 R HN 0.476 nan 8.270 nan 0.000 0.484 156 A N -0.523 122.212 122.820 -0.142 0.000 3.384 156 A HA -0.231 4.089 4.320 -0.000 0.000 0.260 156 A C 1.397 178.871 177.584 -0.184 0.000 1.168 156 A CA 1.593 53.546 52.037 -0.140 0.000 1.253 156 A CB -2.483 16.433 19.000 -0.140 0.000 1.122 156 A HN 0.881 nan 8.150 nan 0.000 0.934 157 T N 0.008 114.451 114.554 -0.185 0.000 2.624 157 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 157 T C 1.544 176.190 174.700 -0.089 0.000 1.041 157 T CA 2.212 64.206 62.100 -0.177 0.000 1.159 157 T CB -0.311 68.497 68.868 -0.099 0.000 0.863 157 T HN 0.744 nan 8.240 nan 0.000 0.434 158 E N 1.017 121.184 120.200 -0.055 0.000 2.077 158 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 158 E C 2.479 179.072 176.600 -0.012 0.000 0.989 158 E CA 1.044 57.433 56.400 -0.019 0.000 0.800 158 E CB -0.326 29.364 29.700 -0.017 0.000 0.746 158 E HN 0.444 nan 8.360 nan 0.000 0.452 159 Q N 0.147 119.929 119.800 -0.031 0.000 2.119 159 Q HA -0.011 4.329 4.340 -0.000 0.000 0.201 159 Q C 2.063 178.065 176.000 0.003 0.000 0.972 159 Q CA 1.262 57.056 55.803 -0.015 0.000 0.847 159 Q CB -0.097 28.630 28.738 -0.018 0.000 0.903 159 Q HN 0.176 nan 8.270 nan 0.000 0.433 160 R N 0.149 120.627 120.500 -0.038 0.000 2.092 160 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 160 R C 1.690 178.079 176.300 0.147 0.000 1.119 160 R CA 1.124 57.233 56.100 0.015 0.000 0.970 160 R CB -0.242 29.859 30.300 -0.331 0.000 0.864 160 R HN 0.292 nan 8.270 nan 0.000 0.440 161 N N 0.989 119.761 118.700 0.120 0.000 2.223 161 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 161 N C 1.585 177.168 175.510 0.123 0.000 1.016 161 N CA 1.371 54.511 53.050 0.150 0.000 0.863 161 N CB -0.211 38.344 38.487 0.113 0.000 0.983 161 N HN 0.216 nan 8.380 nan 0.000 0.429 162 A N 0.379 123.251 122.820 0.087 0.000 1.969 162 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 162 A C 2.334 179.995 177.584 0.128 0.000 1.169 162 A CA 1.660 53.744 52.037 0.079 0.000 0.635 162 A CB -0.937 18.077 19.000 0.024 0.000 0.810 162 A HN 0.340 nan 8.150 nan 0.000 0.445 163 G N -0.047 108.833 108.800 0.133 0.000 2.402 163 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 163 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 163 G C 1.510 176.544 174.900 0.224 0.000 1.162 163 G CA 0.975 46.169 45.100 0.158 0.000 0.777 163 G HN 0.432 nan 8.290 nan 0.000 0.539 164 L N 0.613 121.971 121.223 0.226 0.000 2.141 164 L HA 0.007 4.347 4.340 -0.000 0.000 0.209 164 L C 3.333 180.295 176.870 0.154 0.000 1.094 164 L CA 0.852 55.816 54.840 0.206 0.000 0.763 164 L CB -0.302 41.892 42.059 0.226 0.000 0.908 164 L HN 0.310 nan 8.230 nan 0.000 0.437 165 A N -0.658 122.251 122.820 0.149 0.000 1.897 165 A HA -0.241 4.078 4.320 -0.000 0.000 0.215 165 A C 1.991 179.640 177.584 0.108 0.000 1.181 165 A CA 1.106 53.207 52.037 0.107 0.000 0.620 165 A CB -0.903 18.153 19.000 0.093 0.000 0.821 165 A HN 0.577 nan 8.150 nan 0.000 0.443 166 W N 0.281 121.571 121.300 -0.017 0.000 2.354 166 W HA -0.170 4.490 4.660 -0.001 0.000 0.315 166 W C 1.722 178.204 176.519 -0.063 0.000 1.206 166 W CA 1.878 59.199 57.345 -0.039 0.000 1.290 166 W CB -0.395 29.038 29.460 -0.044 0.000 1.152 166 W HN 0.264 nan 8.180 nan 0.000 0.489 167 L N 1.340 122.642 121.223 0.133 0.000 1.989 167 L HA -0.179 4.160 4.340 -0.000 0.000 0.211 167 L C 2.619 179.405 176.870 -0.141 0.000 1.071 167 L CA 2.085 56.871 54.840 -0.091 0.000 0.749 167 L CB -1.102 40.953 42.059 -0.007 0.000 0.890 167 L HN -0.033 nan 8.230 nan 0.000 0.431 168 R N -1.290 119.179 120.500 -0.051 0.000 2.152 168 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 168 R C 2.164 178.409 176.300 -0.091 0.000 1.117 168 R CA 1.068 57.147 56.100 -0.035 0.000 0.981 168 R CB -0.313 29.992 30.300 0.008 0.000 0.870 168 R HN 0.493 nan 8.270 nan 0.000 0.451 169 Q N 0.982 120.681 119.800 -0.167 0.000 2.096 169 Q HA -0.128 4.211 4.340 -0.000 0.000 0.197 169 Q C 1.955 177.758 176.000 -0.329 0.000 0.964 169 Q CA 1.307 56.989 55.803 -0.203 0.000 0.838 169 Q CB 0.072 28.700 28.738 -0.184 0.000 0.906 169 Q HN 0.031 nan 8.270 nan 0.000 0.444 170 R N 0.136 120.280 120.500 -0.593 0.000 2.075 170 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 170 R C 0.721 176.674 176.300 -0.578 0.000 1.126 170 R CA 1.184 56.832 56.100 -0.754 0.000 0.963 170 R CB -0.308 29.171 30.300 -1.369 0.000 0.858 170 R HN 0.286 nan 8.270 nan 0.000 0.435 171 H N -0.380 118.510 119.070 -0.299 0.000 2.530 171 H HA 0.282 4.837 4.556 -0.000 0.000 0.342 171 H C -0.130 175.133 175.328 -0.109 0.000 1.312 171 H CA 0.299 56.243 56.048 -0.174 0.000 1.376 171 H CB 1.272 30.931 29.762 -0.171 0.000 1.692 171 H HN 0.298 nan 8.280 nan 0.000 0.622 172 Q N -0.162 119.704 119.800 0.110 0.000 1.931 172 Q HA 0.027 4.367 4.340 -0.000 0.000 0.175 172 Q C -0.750 175.344 176.000 0.157 0.000 0.685 172 Q CA -0.310 55.544 55.803 0.085 0.000 0.920 172 Q CB -0.364 28.394 28.738 0.034 0.000 1.324 172 Q HN 0.779 nan 8.270 nan 0.000 0.345 173 H N 1.696 120.793 119.070 0.044 0.000 2.827 173 H HA -0.134 4.422 4.556 -0.001 0.000 0.330 173 H C 0.700 176.051 175.328 0.038 0.000 1.236 173 H CA 1.302 57.367 56.048 0.028 0.000 1.165 173 H CB -0.274 29.494 29.762 0.009 0.000 1.532 173 H HN 0.552 nan 8.280 nan 0.000 0.434 174 Q N 0.565 120.435 119.800 0.117 0.000 1.900 174 Q HA -0.180 4.160 4.340 -0.000 0.000 0.219 174 Q C 2.077 178.140 176.000 0.105 0.000 1.012 174 Q CA 2.520 58.383 55.803 0.100 0.000 0.876 174 Q CB 0.117 28.910 28.738 0.093 0.000 0.952 174 Q HN 0.810 nan 8.270 nan 0.000 0.419 175 R N -2.509 118.043 120.500 0.087 0.000 5.659 175 R HA 0.223 4.563 4.340 -0.000 0.000 0.059 175 R C -0.848 175.487 176.300 0.058 0.000 0.730 175 R CA 0.643 56.795 56.100 0.088 0.000 1.321 175 R CB -0.467 29.873 30.300 0.066 0.000 1.084 175 R HN 0.129 nan 8.270 nan 0.000 0.407 176 A N 2.107 124.955 122.820 0.047 0.000 3.094 176 A HA 0.334 4.654 4.320 -0.000 0.000 0.288 176 A C -0.906 176.699 177.584 0.036 0.000 1.519 176 A CA -0.198 51.861 52.037 0.036 0.000 1.227 176 A CB 0.108 19.129 19.000 0.036 0.000 1.175 176 A HN 0.379 nan 8.150 nan 0.000 0.568 177 Q N 0.646 120.455 119.800 0.015 0.000 2.632 177 Q HA 0.301 4.641 4.340 -0.000 0.000 0.352 177 Q C -2.777 173.203 176.000 -0.034 0.000 0.821 177 Q CA -1.388 54.432 55.803 0.028 0.000 1.060 177 Q CB 0.052 28.841 28.738 0.086 0.000 1.429 177 Q HN 0.417 nan 8.270 nan 0.000 0.391 178 P HA 0.537 nan 4.420 nan 0.000 0.271 178 P C -0.069 177.238 177.300 0.011 0.000 1.218 178 P CA 0.215 63.298 63.100 -0.029 0.000 0.780 178 P CB 1.428 33.126 31.700 -0.003 0.000 0.901 179 G N -0.534 108.279 108.800 0.022 0.000 2.550 179 G HA2 0.511 4.470 3.960 -0.000 0.000 0.293 179 G HA3 0.511 4.470 3.960 -0.000 0.000 0.293 179 G C -2.023 172.952 174.900 0.125 0.000 1.402 179 G CA -0.462 44.703 45.100 0.108 0.000 0.784 179 G HN 0.608 nan 8.290 nan 0.000 0.482 180 V N -0.010 120.024 119.914 0.199 0.000 3.012 180 V HA 0.839 4.959 4.120 -0.000 0.000 0.307 180 V C -1.268 174.997 176.094 0.285 0.000 1.166 180 V CA -0.670 61.747 62.300 0.196 0.000 0.974 180 V CB 1.873 33.788 31.823 0.152 0.000 1.040 180 V HN 1.345 nan 8.190 nan 0.000 0.428 181 L N 4.132 125.495 121.223 0.234 0.000 2.354 181 L HA 1.009 5.349 4.340 -0.000 0.000 0.264 181 L C -1.190 175.757 176.870 0.127 0.000 1.008 181 L CA -0.630 54.322 54.840 0.186 0.000 0.819 181 L CB 2.108 44.183 42.059 0.027 0.000 1.339 181 L HN 0.802 nan 8.230 nan 0.000 0.420 182 F N -0.348 119.439 119.950 -0.271 0.000 2.664 182 F HA 0.783 5.310 4.527 -0.000 0.000 0.317 182 F C -1.919 173.557 175.800 -0.539 0.000 1.108 182 F CA -1.590 56.203 58.000 -0.345 0.000 0.957 182 F CB 1.265 40.269 39.000 0.006 0.000 1.365 182 F HN 0.290 nan 8.300 nan 0.000 0.475 183 F N 1.776 121.699 119.950 -0.045 0.000 2.402 183 F HA 0.745 5.271 4.527 -0.000 0.000 0.355 183 F C 0.079 175.885 175.800 0.010 0.000 1.123 183 F CA -1.011 56.908 58.000 -0.134 0.000 1.021 183 F CB 1.642 40.558 39.000 -0.141 0.000 1.160 183 F HN 0.846 nan 8.300 nan 0.000 0.451 184 A N 3.158 126.025 122.820 0.078 0.000 2.293 184 A HA 0.539 4.859 4.320 -0.000 0.000 0.312 184 A C -0.616 177.149 177.584 0.302 0.000 1.309 184 A CA -0.817 51.418 52.037 0.329 0.000 0.839 184 A CB 0.179 19.375 19.000 0.326 0.000 1.155 184 A HN 0.577 nan 8.150 nan 0.000 0.501 185 D N 1.533 122.086 120.400 0.255 0.000 2.378 185 D HA 0.103 4.743 4.640 -0.000 0.000 0.238 185 D C 0.912 177.333 176.300 0.203 0.000 1.180 185 D CA 0.452 54.561 54.000 0.181 0.000 0.895 185 D CB 0.844 41.717 40.800 0.122 0.000 1.192 185 D HN 0.683 nan 8.370 nan 0.000 0.438 186 D N -0.398 120.101 120.400 0.164 0.000 2.371 186 D HA -0.145 4.494 4.640 -0.000 0.000 0.221 186 D C 0.276 176.623 176.300 0.078 0.000 0.986 186 D CA 0.498 54.582 54.000 0.140 0.000 0.899 186 D CB -0.093 40.762 40.800 0.092 0.000 0.902 186 D HN 0.360 nan 8.370 nan 0.000 0.530 187 D N -1.448 118.999 120.400 0.078 0.000 2.513 187 D HA 0.072 4.712 4.640 -0.000 0.000 0.222 187 D C -0.306 176.022 176.300 0.047 0.000 1.210 187 D CA -0.598 53.430 54.000 0.046 0.000 0.825 187 D CB -1.202 39.622 40.800 0.040 0.000 1.037 187 D HN 0.106 nan 8.370 nan 0.000 0.506 188 N N -0.113 118.627 118.700 0.067 0.000 2.515 188 N HA 0.342 5.082 4.740 -0.000 0.000 0.279 188 N C -0.605 174.931 175.510 0.044 0.000 1.164 188 N CA -0.076 52.977 53.050 0.005 0.000 0.982 188 N CB 0.981 39.418 38.487 -0.083 0.000 1.170 188 N HN -0.123 nan 8.380 nan 0.000 0.474 189 T N 1.526 116.079 114.554 -0.001 0.000 2.829 189 T HA 0.364 4.713 4.350 -0.000 0.000 0.282 189 T C -1.103 173.649 174.700 0.088 0.000 0.990 189 T CA -0.180 61.975 62.100 0.091 0.000 1.028 189 T CB 0.374 69.259 68.868 0.028 0.000 0.951 189 T HN 0.255 nan 8.240 nan 0.000 0.460 190 Y N 0.679 121.169 120.300 0.316 0.000 2.442 190 Y HA 0.514 5.063 4.550 -0.001 0.000 0.344 190 Y C 0.466 176.575 175.900 0.349 0.000 0.976 190 Y CA -0.856 57.440 58.100 0.327 0.000 1.040 190 Y CB 2.044 40.729 38.460 0.375 0.000 1.228 190 Y HN 0.592 nan 8.280 nan 0.000 0.451 191 S N 2.805 118.760 115.700 0.424 0.000 2.562 191 S HA 0.257 4.727 4.470 -0.000 0.000 0.275 191 S C 0.878 175.661 174.600 0.306 0.000 1.281 191 S CA -0.692 57.704 58.200 0.326 0.000 1.045 191 S CB 0.538 63.868 63.200 0.216 0.000 0.962 191 S HN 0.701 nan 8.310 nan 0.000 0.503 192 L N 3.612 125.015 121.223 0.301 0.000 2.191 192 L HA -0.018 4.322 4.340 -0.000 0.000 0.212 192 L C 2.452 179.478 176.870 0.260 0.000 1.103 192 L CA 1.605 56.665 54.840 0.367 0.000 0.769 192 L CB -1.610 40.550 42.059 0.168 0.000 0.908 192 L HN 0.882 nan 8.230 nan 0.000 0.438 193 E N -0.017 120.239 120.200 0.093 0.000 2.209 193 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 193 E C 2.291 178.806 176.600 -0.142 0.000 0.993 193 E CA 0.561 56.953 56.400 -0.013 0.000 0.819 193 E CB 0.105 29.784 29.700 -0.035 0.000 0.745 193 E HN 0.358 nan 8.360 nan 0.000 0.477 194 L N 0.220 121.266 121.223 -0.295 0.000 2.201 194 L HA -0.138 4.201 4.340 -0.000 0.000 0.212 194 L C 1.671 178.094 176.870 -0.746 0.000 1.105 194 L CA 1.244 55.694 54.840 -0.650 0.000 0.775 194 L CB -0.373 41.155 42.059 -0.885 0.000 0.913 194 L HN 0.222 nan 8.230 nan 0.000 0.440 195 F N -0.118 119.629 119.950 -0.339 0.000 2.186 195 F HA -0.206 4.320 4.527 -0.000 0.000 0.299 195 F C 2.683 178.336 175.800 -0.244 0.000 1.090 195 F CA 0.969 58.761 58.000 -0.347 0.000 1.307 195 F CB -0.531 38.299 39.000 -0.283 0.000 1.019 195 F HN 0.137 nan 8.300 nan 0.000 0.489 196 Q N 0.666 120.449 119.800 -0.027 0.000 2.369 196 Q HA -0.115 4.225 4.340 -0.000 0.000 0.206 196 Q C 1.779 177.732 176.000 -0.079 0.000 0.963 196 Q CA 1.221 57.001 55.803 -0.039 0.000 0.894 196 Q CB -0.300 28.425 28.738 -0.022 0.000 0.965 196 Q HN 0.311 nan 8.270 nan 0.000 0.475 197 E N -0.153 119.954 120.200 -0.155 0.000 2.051 197 E HA -0.114 4.235 4.350 -0.000 0.000 0.189 197 E C 1.937 178.475 176.600 -0.102 0.000 0.979 197 E CA 1.489 57.803 56.400 -0.143 0.000 0.803 197 E CB -0.384 29.174 29.700 -0.236 0.000 0.761 197 E HN 0.665 nan 8.360 nan 0.000 0.451 198 M N 0.015 119.493 119.600 -0.203 0.000 2.394 198 M HA 0.089 4.568 4.480 -0.000 0.000 0.264 198 M C 2.120 178.417 176.300 -0.005 0.000 1.073 198 M CA 1.099 56.361 55.300 -0.064 0.000 1.111 198 M CB -0.167 32.322 32.600 -0.185 0.000 1.401 198 M HN -0.169 nan 8.290 nan 0.000 0.448 199 R N 2.099 122.577 120.500 -0.037 0.000 2.119 199 R HA -0.144 4.196 4.340 -0.000 0.000 0.246 199 R C 1.815 178.129 176.300 0.023 0.000 1.146 199 R CA 2.541 58.639 56.100 -0.002 0.000 0.962 199 R CB -1.103 29.191 30.300 -0.011 0.000 0.863 199 R HN 0.683 nan 8.270 nan 0.000 0.442 200 T N -2.755 111.814 114.554 0.026 0.000 3.235 200 T HA 0.151 4.501 4.350 -0.000 0.000 0.251 200 T C 0.114 174.848 174.700 0.057 0.000 1.060 200 T CA -0.101 62.021 62.100 0.036 0.000 0.949 200 T CB -0.265 68.620 68.868 0.028 0.000 1.020 200 T HN 0.032 nan 8.240 nan 0.000 0.564 201 T N 2.736 117.339 114.554 0.080 0.000 2.867 201 T HA 0.169 4.519 4.350 -0.000 0.000 0.297 201 T C 1.168 175.918 174.700 0.083 0.000 0.989 201 T CA -0.120 62.043 62.100 0.105 0.000 1.159 201 T CB 0.967 69.925 68.868 0.150 0.000 0.928 201 T HN 0.391 nan 8.240 nan 0.000 0.538 202 R N 1.750 122.295 120.500 0.076 0.000 2.146 202 R HA 0.160 4.499 4.340 -0.000 0.000 0.206 202 R C 1.424 177.761 176.300 0.061 0.000 1.049 202 R CA 0.510 56.646 56.100 0.060 0.000 1.029 202 R CB 0.162 30.492 30.300 0.051 0.000 0.949 202 R HN 0.325 nan 8.270 nan 0.000 0.471 203 K N -0.798 119.644 120.400 0.069 0.000 2.639 203 K HA 0.307 4.627 4.320 -0.000 0.000 0.242 203 K C -0.633 176.015 176.600 0.080 0.000 1.386 203 K CA 0.369 56.691 56.287 0.060 0.000 0.780 203 K CB 0.873 33.401 32.500 0.046 0.000 1.790 203 K HN -0.230 nan 8.250 nan 0.000 0.369 204 V N 1.798 121.766 119.914 0.089 0.000 2.623 204 V HA 0.466 4.586 4.120 -0.000 0.000 0.304 204 V C -1.162 175.019 176.094 0.145 0.000 1.054 204 V CA -0.955 61.416 62.300 0.119 0.000 0.882 204 V CB 1.615 33.466 31.823 0.047 0.000 1.002 204 V HN 0.505 nan 8.190 nan 0.000 0.424 205 S N 3.987 119.802 115.700 0.191 0.000 2.537 205 S HA 0.947 5.417 4.470 -0.000 0.000 0.301 205 S C -0.553 174.104 174.600 0.096 0.000 1.092 205 S CA -0.643 57.680 58.200 0.204 0.000 1.048 205 S CB 2.069 65.457 63.200 0.313 0.000 1.053 205 S HN 1.351 nan 8.310 nan 0.000 0.501 206 V N -1.259 118.713 119.914 0.097 0.000 3.102 206 V HA 1.026 5.145 4.120 -0.000 0.000 0.312 206 V C -1.397 174.766 176.094 0.114 0.000 1.135 206 V CA -1.080 61.154 62.300 -0.110 0.000 1.022 206 V CB 0.883 32.761 31.823 0.091 0.000 1.056 206 V HN 1.319 nan 8.190 nan 0.000 0.436 207 W N 0.038 121.447 121.300 0.182 0.000 3.005 207 W HA 0.896 5.555 4.660 -0.001 0.000 0.343 207 W C -3.440 173.145 176.519 0.109 0.000 1.243 207 W CA -2.077 55.323 57.345 0.092 0.000 1.186 207 W CB 0.202 29.669 29.460 0.012 0.000 1.453 207 W HN 0.467 nan 8.180 nan 0.000 0.575 208 P HA 0.264 nan 4.420 nan 0.000 0.272 208 P C -0.852 176.605 177.300 0.262 0.000 1.223 208 P CA -0.026 63.213 63.100 0.232 0.000 0.784 208 P CB 0.924 32.656 31.700 0.052 0.000 0.923 209 V N 2.116 122.176 119.914 0.242 0.000 2.531 209 V HA 0.575 4.694 4.120 -0.000 0.000 0.301 209 V C 0.615 176.826 176.094 0.195 0.000 1.034 209 V CA -0.583 61.837 62.300 0.201 0.000 0.865 209 V CB 1.736 33.724 31.823 0.274 0.000 0.995 209 V HN 0.701 nan 8.190 nan 0.000 0.424 210 G N 3.309 112.139 108.800 0.049 0.000 2.448 210 G HA2 0.553 4.513 3.960 -0.000 0.000 0.285 210 G HA3 0.553 4.513 3.960 -0.000 0.000 0.285 210 G C 0.032 175.134 174.900 0.335 0.000 1.176 210 G CA -0.703 44.506 45.100 0.183 0.000 0.852 210 G HN 1.084 nan 8.290 nan 0.000 0.530 211 L N -1.098 120.321 121.223 0.326 0.000 3.713 211 L HA -0.161 4.179 4.340 -0.000 0.000 0.499 211 L C -0.039 176.938 176.870 0.177 0.000 1.281 211 L CA -0.135 54.857 54.840 0.255 0.000 0.796 211 L CB -2.078 40.151 42.059 0.284 0.000 1.535 211 L HN 0.502 nan 8.230 nan 0.000 0.851 212 V N -0.835 119.152 119.914 0.121 0.000 3.114 212 V HA 0.866 4.986 4.120 -0.000 0.000 0.308 212 V C 1.123 177.215 176.094 -0.003 0.000 1.168 212 V CA 0.535 62.822 62.300 -0.022 0.000 1.015 212 V CB 2.050 33.866 31.823 -0.011 0.000 1.050 212 V HN 0.807 nan 8.190 nan 0.000 0.433 213 G N 3.109 111.853 108.800 -0.093 0.000 2.249 213 G HA2 0.049 4.009 3.960 -0.000 0.000 0.273 213 G HA3 0.049 4.009 3.960 -0.000 0.000 0.273 213 G C 1.460 176.457 174.900 0.162 0.000 1.036 213 G CA 1.039 46.123 45.100 -0.026 0.000 0.824 213 G HN 2.694 nan 8.290 nan 0.000 0.504 214 G N -1.856 106.994 108.800 0.083 0.000 2.168 214 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 214 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 214 G C 0.421 175.382 174.900 0.101 0.000 0.997 214 G CA 1.415 46.596 45.100 0.135 0.000 0.708 214 G HN 1.083 nan 8.290 nan 0.000 0.520 215 R N -1.967 118.577 120.500 0.074 0.000 2.905 215 R HA 0.586 4.925 4.340 -0.000 0.000 0.260 215 R C 1.330 177.674 176.300 0.074 0.000 1.086 215 R CA -0.989 55.133 56.100 0.038 0.000 0.978 215 R CB 0.794 31.070 30.300 -0.039 0.000 1.215 215 R HN 0.061 nan 8.270 nan 0.000 0.480 216 R N -0.059 120.482 120.500 0.068 0.000 2.120 216 R HA -0.084 4.255 4.340 -0.000 0.000 0.234 216 R C -0.063 176.419 176.300 0.303 0.000 1.123 216 R CA 1.684 57.895 56.100 0.186 0.000 0.975 216 R CB -0.047 30.394 30.300 0.235 0.000 0.866 216 R HN 0.517 nan 8.270 nan 0.000 0.446 217 Y N -3.104 117.333 120.300 0.227 0.000 2.741 217 Y HA 0.464 5.014 4.550 -0.000 0.000 0.339 217 Y C -1.698 174.401 175.900 0.331 0.000 1.226 217 Y CA -1.506 56.728 58.100 0.224 0.000 1.072 217 Y CB 1.002 39.555 38.460 0.155 0.000 1.331 217 Y HN -0.249 nan 8.280 nan 0.000 0.453 218 E N 1.486 121.979 120.200 0.489 0.000 2.336 218 E HA 0.757 5.107 4.350 -0.000 0.000 0.267 218 E C -1.393 175.563 176.600 0.593 0.000 0.906 218 E CA -1.467 55.224 56.400 0.486 0.000 0.781 218 E CB 3.188 33.061 29.700 0.288 0.000 1.261 218 E HN 0.725 nan 8.360 nan 0.000 0.436 219 R N 0.068 120.918 120.500 0.583 0.000 2.709 219 R HA 0.460 4.800 4.340 -0.000 0.000 0.270 219 R C -3.299 173.242 176.300 0.400 0.000 1.038 219 R CA -1.825 54.532 56.100 0.428 0.000 0.872 219 R CB 1.005 31.497 30.300 0.321 0.000 1.259 219 R HN 0.172 nan 8.270 nan 0.000 0.473 220 P HA 0.232 nan 4.420 nan 0.000 0.276 220 P C -1.050 176.231 177.300 -0.032 0.000 1.244 220 P CA -0.617 62.515 63.100 0.054 0.000 0.801 220 P CB 0.536 32.188 31.700 -0.081 0.000 1.006 221 L N 2.475 123.593 121.223 -0.175 0.000 2.282 221 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 221 L C -0.042 176.731 176.870 -0.161 0.000 1.033 221 L CA -0.225 54.551 54.840 -0.107 0.000 0.807 221 L CB 1.148 43.158 42.059 -0.081 0.000 1.209 221 L HN 0.163 nan 8.230 nan 0.000 0.423 222 V N 0.348 120.203 119.914 -0.098 0.000 2.735 222 V HA 0.805 4.924 4.120 -0.000 0.000 0.310 222 V C -0.637 175.418 176.094 -0.065 0.000 1.061 222 V CA -0.554 61.690 62.300 -0.093 0.000 0.913 222 V CB 2.119 33.901 31.823 -0.068 0.000 1.005 222 V HN 0.793 nan 8.190 nan 0.000 0.428 223 E N 2.526 122.688 120.200 -0.063 0.000 2.290 223 E HA 0.454 4.804 4.350 -0.000 0.000 0.274 223 E C -0.910 175.667 176.600 -0.039 0.000 0.889 223 E CA -0.906 55.467 56.400 -0.045 0.000 0.760 223 E CB 1.566 31.239 29.700 -0.045 0.000 1.206 223 E HN 0.849 nan 8.360 nan 0.000 0.419 224 N N 1.592 120.275 118.700 -0.028 0.000 2.716 224 N HA -0.237 4.503 4.740 -0.000 0.000 0.250 224 N C 0.634 176.131 175.510 -0.021 0.000 1.033 224 N CA 1.396 54.433 53.050 -0.022 0.000 0.727 224 N CB -1.177 37.297 38.487 -0.021 0.000 0.950 224 N HN 1.059 nan 8.380 nan 0.000 0.541 225 G N -1.233 107.554 108.800 -0.022 0.000 2.166 225 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.260 225 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.260 225 G C -0.031 174.856 174.900 -0.023 0.000 0.986 225 G CA 1.140 46.230 45.100 -0.016 0.000 0.683 225 G HN 0.587 nan 8.290 nan 0.000 0.527 226 K N -0.403 119.972 120.400 -0.041 0.000 2.316 226 K HA 0.595 4.915 4.320 -0.000 0.000 0.251 226 K C -0.065 176.474 176.600 -0.102 0.000 0.934 226 K CA -1.044 55.209 56.287 -0.057 0.000 0.802 226 K CB 2.923 35.392 32.500 -0.052 0.000 1.171 226 K HN -0.010 nan 8.250 nan 0.000 0.426 227 V N 3.328 123.156 119.914 -0.142 0.000 2.439 227 V HA -0.006 4.114 4.120 -0.000 0.000 0.271 227 V C 0.982 176.903 176.094 -0.288 0.000 1.040 227 V CA -0.012 62.126 62.300 -0.271 0.000 1.002 227 V CB 0.808 32.404 31.823 -0.379 0.000 1.000 227 V HN 0.748 nan 8.190 nan 0.000 0.477 228 V N 2.049 121.793 119.914 -0.284 0.000 3.528 228 V HA 0.791 4.911 4.120 -0.000 0.000 0.294 228 V C 0.648 176.582 176.094 -0.266 0.000 1.404 228 V CA 0.775 62.942 62.300 -0.222 0.000 1.065 228 V CB 0.014 31.758 31.823 -0.132 0.000 0.904 228 V HN 0.937 nan 8.190 nan 0.000 0.435 229 G N -0.912 107.621 108.800 -0.445 0.000 2.428 229 G HA2 0.503 4.463 3.960 -0.000 0.000 0.304 229 G HA3 0.503 4.463 3.960 -0.000 0.000 0.304 229 G C -2.549 171.964 174.900 -0.645 0.000 1.303 229 G CA -0.657 44.198 45.100 -0.408 0.000 0.825 229 G HN 0.268 nan 8.290 nan 0.000 0.484 230 W N -0.919 120.414 121.300 0.055 0.000 3.138 230 W HA 0.592 5.253 4.660 0.000 0.000 0.331 230 W C -1.354 175.253 176.519 0.147 0.000 1.166 230 W CA -0.931 56.472 57.345 0.098 0.000 1.212 230 W CB 1.903 31.401 29.460 0.064 0.000 1.399 230 W HN 0.603 nan 8.180 nan 0.000 0.514 231 Y N 3.177 123.655 120.300 0.296 0.000 2.369 231 Y HA 0.659 5.209 4.550 -0.000 0.000 0.337 231 Y C -0.239 175.767 175.900 0.178 0.000 0.961 231 Y CA -0.065 58.148 58.100 0.189 0.000 1.186 231 Y CB 1.076 39.645 38.460 0.181 0.000 1.139 231 Y HN 0.391 nan 8.280 nan 0.000 0.494 232 T N 2.782 117.187 114.554 -0.247 0.000 3.003 232 T HA 0.308 4.658 4.350 -0.000 0.000 0.354 232 T C 0.258 174.825 174.700 -0.222 0.000 1.651 232 T CA -0.093 61.897 62.100 -0.183 0.000 1.103 232 T CB 0.451 69.348 68.868 0.049 0.000 1.450 232 T HN 0.739 nan 8.240 nan 0.000 0.484 233 G N 1.211 109.894 108.800 -0.195 0.000 3.141 233 G HA2 0.313 4.273 3.960 -0.000 0.000 0.218 233 G HA3 0.313 4.273 3.960 -0.000 0.000 0.218 233 G C -0.349 174.208 174.900 -0.573 0.000 1.170 233 G CA -0.358 44.529 45.100 -0.355 0.000 0.769 233 G HN 0.558 nan 8.290 nan 0.000 0.546 234 W N 0.650 121.889 121.300 -0.101 0.000 2.600 234 W HA 0.544 5.204 4.660 -0.000 0.000 0.325 234 W C -0.004 176.472 176.519 -0.071 0.000 1.034 234 W CA -1.278 56.021 57.345 -0.076 0.000 1.226 234 W CB 1.026 30.442 29.460 -0.073 0.000 1.379 234 W HN -0.067 nan 8.180 nan 0.000 0.466 235 R N 1.286 121.856 120.500 0.116 0.000 3.109 235 R HA -0.236 4.103 4.340 -0.000 0.000 0.241 235 R C 0.824 177.129 176.300 0.010 0.000 0.882 235 R CA 0.744 56.878 56.100 0.056 0.000 0.604 235 R CB -2.199 28.148 30.300 0.079 0.000 1.040 235 R HN 0.753 nan 8.270 nan 0.000 0.480 236 A N 1.016 123.832 122.820 -0.007 0.000 2.178 236 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 236 A C 1.585 179.182 177.584 0.022 0.000 1.157 236 A CA 1.416 53.459 52.037 0.011 0.000 0.689 236 A CB -0.145 18.865 19.000 0.016 0.000 0.787 236 A HN 0.582 nan 8.150 nan 0.000 0.465 237 D N -0.611 119.790 120.400 0.003 0.000 2.340 237 D HA -0.015 4.625 4.640 -0.000 0.000 0.220 237 D C 0.606 176.896 176.300 -0.016 0.000 1.039 237 D CA -0.141 53.864 54.000 0.007 0.000 0.866 237 D CB -0.434 40.367 40.800 0.003 0.000 0.913 237 D HN 0.333 nan 8.370 nan 0.000 0.523 238 R N 1.452 121.918 120.500 -0.057 0.000 2.623 238 R HA 0.097 4.437 4.340 -0.000 0.000 0.271 238 R C -1.203 175.020 176.300 -0.128 0.000 1.043 238 R CA -0.953 55.096 56.100 -0.085 0.000 1.083 238 R CB 0.486 30.706 30.300 -0.133 0.000 0.974 238 R HN 0.036 nan 8.270 nan 0.000 0.436 239 P HA -0.163 nan 4.420 nan 0.000 0.218 239 P C -0.257 176.743 177.300 -0.500 0.000 1.148 239 P CA 1.535 64.522 63.100 -0.188 0.000 0.822 239 P CB 0.239 31.902 31.700 -0.061 0.000 0.784 240 F N -0.403 119.386 119.950 -0.270 0.000 2.691 240 F HA 0.471 4.998 4.527 -0.000 0.000 0.371 240 F C 0.284 175.476 175.800 -1.015 0.000 1.159 240 F CA -1.054 56.553 58.000 -0.656 0.000 1.174 240 F CB 0.708 39.492 39.000 -0.359 0.000 1.419 240 F HN -0.203 nan 8.300 nan 0.000 0.514 241 A N 4.432 126.300 122.820 -1.586 0.000 3.037 241 A HA 0.593 4.912 4.320 -0.000 0.000 0.272 241 A C -0.188 176.984 177.584 -0.685 0.000 1.723 241 A CA 0.024 51.537 52.037 -0.872 0.000 1.413 241 A CB -0.564 18.083 19.000 -0.588 0.000 1.112 241 A HN 0.751 nan 8.150 nan 0.000 0.606 242 I N -0.382 119.922 120.570 -0.443 0.000 3.174 242 I HA 0.416 4.586 4.170 -0.000 0.000 0.313 242 I C -1.076 175.066 176.117 0.042 0.000 1.155 242 I CA -0.985 60.242 61.300 -0.121 0.000 0.977 242 I CB 2.352 40.310 38.000 -0.069 0.000 1.248 242 I HN 0.439 nan 8.210 nan 0.000 0.453 243 D N 2.448 122.937 120.400 0.147 0.000 2.294 243 D HA 0.204 4.844 4.640 -0.000 0.000 0.250 243 D C 0.746 177.218 176.300 0.286 0.000 1.058 243 D CA -0.413 53.695 54.000 0.180 0.000 0.950 243 D CB 1.655 42.571 40.800 0.193 0.000 1.158 243 D HN 0.514 nan 8.370 nan 0.000 0.453 244 M N 2.749 122.490 119.600 0.236 0.000 2.267 244 M HA -0.028 4.452 4.480 -0.000 0.000 0.263 244 M C 1.351 177.710 176.300 0.098 0.000 1.063 244 M CA 1.667 57.074 55.300 0.177 0.000 1.090 244 M CB -0.278 32.327 32.600 0.009 0.000 1.392 244 M HN 0.493 nan 8.290 nan 0.000 0.422 245 A N -1.332 121.615 122.820 0.211 0.000 2.278 245 A HA 0.441 4.761 4.320 -0.000 0.000 0.212 245 A C 1.738 179.499 177.584 0.296 0.000 1.213 245 A CA 0.534 52.732 52.037 0.268 0.000 0.840 245 A CB -0.981 18.133 19.000 0.190 0.000 0.866 245 A HN 0.548 nan 8.150 nan 0.000 0.489 246 G N -0.382 108.470 108.800 0.085 0.000 3.502 246 G HA2 0.455 4.415 3.960 -0.000 0.000 0.267 246 G HA3 0.455 4.415 3.960 -0.000 0.000 0.267 246 G C -0.037 174.323 174.900 -0.900 0.000 1.090 246 G CA 0.095 44.997 45.100 -0.330 0.000 0.795 246 G HN 0.603 nan 8.290 nan 0.000 0.535 247 F N -2.135 117.390 119.950 -0.708 0.000 2.686 247 F HA 0.849 5.376 4.527 -0.001 0.000 0.311 247 F C -0.772 174.951 175.800 -0.129 0.000 1.128 247 F CA -2.029 55.559 58.000 -0.686 0.000 0.946 247 F CB 1.230 40.126 39.000 -0.174 0.000 1.336 247 F HN 0.120 nan 8.300 nan 0.000 0.457 248 A N 1.323 124.280 122.820 0.229 0.000 2.475 248 A HA 0.862 5.182 4.320 -0.000 0.000 0.301 248 A C -1.954 175.862 177.584 0.387 0.000 1.059 248 A CA -0.894 51.368 52.037 0.375 0.000 0.710 248 A CB 1.816 21.105 19.000 0.481 0.000 1.288 248 A HN 1.030 nan 8.150 nan 0.000 0.408 249 V N 1.458 121.572 119.914 0.332 0.000 2.735 249 V HA 0.589 4.709 4.120 -0.000 0.000 0.310 249 V C 0.608 176.809 176.094 0.179 0.000 1.061 249 V CA -0.387 62.071 62.300 0.263 0.000 0.913 249 V CB 1.921 33.933 31.823 0.315 0.000 1.005 249 V HN 1.192 nan 8.190 nan 0.000 0.428 250 S N 3.427 119.203 115.700 0.128 0.000 2.579 250 S HA 0.239 4.709 4.470 -0.000 0.000 0.275 250 S C 0.872 175.507 174.600 0.057 0.000 1.345 250 S CA -0.341 57.912 58.200 0.089 0.000 1.031 250 S CB 0.913 64.152 63.200 0.065 0.000 0.892 250 S HN 0.655 nan 8.310 nan 0.000 0.529 251 L N 1.357 122.590 121.223 0.016 0.000 2.131 251 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 251 L C 2.781 179.613 176.870 -0.065 0.000 1.092 251 L CA 1.832 56.634 54.840 -0.064 0.000 0.759 251 L CB -1.054 40.894 42.059 -0.184 0.000 0.903 251 L HN 0.973 nan 8.230 nan 0.000 0.435 252 Q N -0.559 119.215 119.800 -0.044 0.000 2.061 252 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 252 Q C 2.128 178.156 176.000 0.046 0.000 0.984 252 Q CA 2.464 58.275 55.803 0.013 0.000 0.846 252 Q CB -0.309 28.459 28.738 0.050 0.000 0.902 252 Q HN 0.445 nan 8.270 nan 0.000 0.421 253 V N 1.313 121.246 119.914 0.031 0.000 2.379 253 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 253 V C 2.531 178.629 176.094 0.006 0.000 1.044 253 V CA 1.104 63.413 62.300 0.014 0.000 1.036 253 V CB -0.456 31.370 31.823 0.005 0.000 0.664 253 V HN 0.318 nan 8.190 nan 0.000 0.453 254 I N -0.226 120.362 120.570 0.030 0.000 2.286 254 I HA -0.189 3.980 4.170 -0.000 0.000 0.248 254 I C 2.274 178.412 176.117 0.035 0.000 1.115 254 I CA 1.736 63.067 61.300 0.051 0.000 1.392 254 I CB -0.937 37.116 38.000 0.088 0.000 1.065 254 I HN 0.292 nan 8.210 nan 0.000 0.418 255 L N -0.110 121.129 121.223 0.027 0.000 2.156 255 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 255 L C 2.342 179.239 176.870 0.044 0.000 1.095 255 L CA 0.794 55.658 54.840 0.040 0.000 0.770 255 L CB -0.448 41.647 42.059 0.059 0.000 0.914 255 L HN 0.112 nan 8.230 nan 0.000 0.439 256 S N -0.265 115.458 115.700 0.039 0.000 2.522 256 S HA -0.022 4.447 4.470 -0.000 0.000 0.227 256 S C 0.322 174.919 174.600 -0.005 0.000 0.986 256 S CA 0.530 58.742 58.200 0.020 0.000 0.929 256 S CB -0.241 62.970 63.200 0.018 0.000 0.769 256 S HN 0.447 nan 8.310 nan 0.000 0.529 257 N N 1.194 119.887 118.700 -0.012 0.000 2.844 257 N HA 0.216 4.956 4.740 -0.000 0.000 0.268 257 N C -2.258 173.247 175.510 -0.008 0.000 1.574 257 N CA -1.195 51.836 53.050 -0.032 0.000 0.838 257 N CB 1.345 39.783 38.487 -0.083 0.000 1.177 257 N HN 0.098 nan 8.380 nan 0.000 0.495 258 P HA -0.151 nan 4.420 nan 0.000 0.225 258 P C 0.399 177.711 177.300 0.021 0.000 1.148 258 P CA 1.058 64.169 63.100 0.018 0.000 0.779 258 P CB 0.433 32.141 31.700 0.013 0.000 0.780 259 K N -0.468 119.937 120.400 0.007 0.000 2.393 259 K HA 0.244 4.564 4.320 -0.000 0.000 0.193 259 K C 0.867 177.474 176.600 0.011 0.000 1.026 259 K CA -0.150 56.142 56.287 0.008 0.000 1.064 259 K CB 0.293 32.791 32.500 -0.003 0.000 0.833 259 K HN 0.023 nan 8.250 nan 0.000 0.521 260 A N 2.145 124.968 122.820 0.005 0.000 2.350 260 A HA 0.370 4.689 4.320 -0.000 0.000 0.293 260 A C 0.077 177.752 177.584 0.152 0.000 1.231 260 A CA -0.438 51.603 52.037 0.006 0.000 0.883 260 A CB -0.161 18.749 19.000 -0.149 0.000 1.133 260 A HN 0.073 nan 8.150 nan 0.000 0.533 261 V N -0.028 119.957 119.914 0.119 0.000 3.167 261 V HA 0.822 4.942 4.120 -0.000 0.000 0.310 261 V C -0.646 175.396 176.094 -0.087 0.000 1.207 261 V CA -1.356 60.963 62.300 0.031 0.000 1.059 261 V CB 1.293 33.150 31.823 0.056 0.000 1.079 261 V HN 0.541 nan 8.190 nan 0.000 0.446 262 F N 1.322 121.235 119.950 -0.061 0.000 2.412 262 F HA 0.712 5.239 4.527 -0.001 0.000 0.348 262 F C 0.410 176.187 175.800 -0.038 0.000 1.102 262 F CA 0.034 57.972 58.000 -0.104 0.000 1.196 262 F CB 1.264 40.113 39.000 -0.252 0.000 1.144 262 F HN 0.553 nan 8.300 nan 0.000 0.541 263 K N 3.043 123.535 120.400 0.154 0.000 2.394 263 K HA 0.316 4.636 4.320 -0.000 0.000 0.260 263 K C 0.626 177.264 176.600 0.065 0.000 0.967 263 K CA -0.551 55.788 56.287 0.085 0.000 0.855 263 K CB 1.186 33.723 32.500 0.061 0.000 1.101 263 K HN 0.597 nan 8.250 nan 0.000 0.433 264 R N 2.439 122.961 120.500 0.038 0.000 2.073 264 R HA 0.067 4.407 4.340 -0.000 0.000 0.229 264 R C 0.105 176.410 176.300 0.009 0.000 1.120 264 R CA 0.853 56.959 56.100 0.011 0.000 0.967 264 R CB 0.227 30.524 30.300 -0.005 0.000 0.862 264 R HN 0.447 nan 8.270 nan 0.000 0.436 265 R N 1.587 122.095 120.500 0.013 0.000 3.955 265 R HA 0.059 4.399 4.340 -0.000 0.000 0.170 265 R C -0.269 176.039 176.300 0.014 0.000 1.821 265 R CA 0.301 56.407 56.100 0.010 0.000 1.329 265 R CB -0.655 29.651 30.300 0.011 0.000 1.345 265 R HN 0.241 nan 8.270 nan 0.000 0.763 266 G N -0.718 108.089 108.800 0.012 0.000 2.420 266 G HA2 0.204 4.163 3.960 -0.000 0.000 0.331 266 G HA3 0.204 4.163 3.960 -0.000 0.000 0.331 266 G C 0.755 175.662 174.900 0.010 0.000 1.168 266 G CA -0.501 44.608 45.100 0.016 0.000 0.936 266 G HN 0.253 nan 8.290 nan 0.000 0.479 267 S N 1.040 116.748 115.700 0.013 0.000 2.444 267 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 267 S C 1.260 175.866 174.600 0.011 0.000 1.042 267 S CA 1.351 59.557 58.200 0.011 0.000 1.132 267 S CB -0.524 62.684 63.200 0.013 0.000 1.099 267 S HN 0.668 nan 8.310 nan 0.000 0.417 268 Q N 1.074 120.883 119.800 0.015 0.000 2.354 268 Q HA 0.233 4.572 4.340 -0.000 0.000 0.244 268 Q C -1.877 174.126 176.000 0.005 0.000 0.969 268 Q CA -1.547 54.266 55.803 0.017 0.000 0.885 268 Q CB 0.400 29.155 28.738 0.029 0.000 1.241 268 Q HN 0.325 nan 8.270 nan 0.000 0.461 269 P HA -0.052 nan 4.420 nan 0.000 0.226 269 P C 0.241 177.514 177.300 -0.045 0.000 1.153 269 P CA 0.878 63.959 63.100 -0.031 0.000 0.777 269 P CB 0.306 31.978 31.700 -0.046 0.000 0.794 270 G N -1.197 107.587 108.800 -0.028 0.000 4.757 270 G HA2 0.196 4.156 3.960 -0.000 0.000 0.303 270 G HA3 0.196 4.156 3.960 -0.000 0.000 0.303 270 G C 0.540 175.438 174.900 -0.004 0.000 1.318 270 G CA -0.088 44.991 45.100 -0.034 0.000 1.020 270 G HN -0.029 nan 8.290 nan 0.000 0.589 271 M N -0.239 119.366 119.600 0.009 0.000 2.313 271 M HA 0.199 4.679 4.480 -0.000 0.000 0.273 271 M C 1.955 178.290 176.300 0.059 0.000 1.049 271 M CA -0.107 55.209 55.300 0.028 0.000 1.004 271 M CB 0.096 32.713 32.600 0.028 0.000 1.461 271 M HN 0.247 nan 8.290 nan 0.000 0.514 272 Q N 1.164 121.003 119.800 0.064 0.000 2.014 272 Q HA -0.218 4.122 4.340 -0.000 0.000 0.207 272 Q C 1.579 177.733 176.000 0.257 0.000 0.993 272 Q CA 2.025 57.914 55.803 0.144 0.000 0.850 272 Q CB -0.151 28.616 28.738 0.049 0.000 0.916 272 Q HN 0.524 nan 8.270 nan 0.000 0.417 273 E N 0.468 120.787 120.200 0.199 0.000 2.031 273 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 273 E C 2.035 178.682 176.600 0.078 0.000 0.994 273 E CA 1.346 57.891 56.400 0.241 0.000 0.800 273 E CB -0.406 29.411 29.700 0.194 0.000 0.752 273 E HN 0.133 nan 8.360 nan 0.000 0.447 274 S N 0.204 115.927 115.700 0.038 0.000 2.359 274 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 274 S C 1.387 176.010 174.600 0.038 0.000 1.035 274 S CA 1.560 59.787 58.200 0.044 0.000 1.018 274 S CB -0.374 62.857 63.200 0.051 0.000 0.876 274 S HN 0.169 nan 8.310 nan 0.000 0.448 275 D N 0.102 120.536 120.400 0.057 0.000 2.178 275 D HA -0.048 4.591 4.640 -0.000 0.000 0.201 275 D C 1.474 177.775 176.300 0.002 0.000 0.980 275 D CA 0.761 54.786 54.000 0.041 0.000 0.842 275 D CB -0.403 40.433 40.800 0.060 0.000 0.948 275 D HN 0.490 nan 8.370 nan 0.000 0.472 276 F N 1.250 121.092 119.950 -0.180 0.000 2.060 276 F HA -0.054 4.473 4.527 -0.000 0.000 0.295 276 F C 2.094 177.675 175.800 -0.366 0.000 1.120 276 F CA 1.080 58.883 58.000 -0.328 0.000 1.205 276 F CB -0.560 38.124 39.000 -0.527 0.000 0.986 276 F HN -0.149 nan 8.300 nan 0.000 0.470 277 L N 0.437 121.315 121.223 -0.575 0.000 2.079 277 L HA -0.260 4.079 4.340 -0.000 0.000 0.210 277 L C 2.562 178.897 176.870 -0.893 0.000 1.081 277 L CA 1.722 55.962 54.840 -1.001 0.000 0.752 277 L CB -0.779 40.433 42.059 -1.412 0.000 0.896 277 L HN 0.186 nan 8.230 nan 0.000 0.433 278 K N 0.484 120.589 120.400 -0.492 0.000 2.152 278 K HA -0.228 4.091 4.320 -0.000 0.000 0.206 278 K C 1.854 178.383 176.600 -0.118 0.000 1.048 278 K CA 1.659 57.901 56.287 -0.075 0.000 0.933 278 K CB 0.068 32.616 32.500 0.079 0.000 0.721 278 K HN 0.523 nan 8.250 nan 0.000 0.447 279 Q N -0.649 119.017 119.800 -0.224 0.000 2.320 279 Q HA 0.067 4.407 4.340 -0.000 0.000 0.201 279 Q C 1.137 176.989 176.000 -0.246 0.000 0.910 279 Q CA 0.043 55.735 55.803 -0.185 0.000 0.946 279 Q CB 0.546 29.188 28.738 -0.160 0.000 1.062 279 Q HN 0.220 nan 8.270 nan 0.000 0.503 280 I N -0.443 119.913 120.570 -0.357 0.000 3.883 280 I HA 0.190 4.360 4.170 -0.000 0.000 0.305 280 I C 0.908 176.890 176.117 -0.226 0.000 1.247 280 I CA 0.725 61.811 61.300 -0.357 0.000 1.350 280 I CB 1.014 38.647 38.000 -0.611 0.000 1.194 280 I HN 0.169 nan 8.210 nan 0.000 0.441 281 T N 0.034 114.465 114.554 -0.206 0.000 2.648 281 T HA 0.485 4.835 4.350 -0.000 0.000 0.304 281 T C -0.978 173.797 174.700 0.126 0.000 1.312 281 T CA -0.056 62.011 62.100 -0.055 0.000 1.023 281 T CB 1.512 70.340 68.868 -0.066 0.000 1.612 281 T HN 0.185 nan 8.240 nan 0.000 0.487 282 T N -0.879 113.805 114.554 0.217 0.000 2.916 282 T HA 0.589 4.939 4.350 -0.000 0.000 0.292 282 T C 1.198 176.084 174.700 0.310 0.000 1.064 282 T CA -0.380 61.894 62.100 0.291 0.000 1.011 282 T CB 1.118 70.057 68.868 0.119 0.000 1.152 282 T HN 0.298 nan 8.240 nan 0.000 0.510 283 V N 1.215 121.194 119.914 0.108 0.000 2.407 283 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 283 V C 2.491 178.602 176.094 0.029 0.000 1.055 283 V CA 2.080 64.390 62.300 0.017 0.000 1.049 283 V CB -1.090 30.629 31.823 -0.174 0.000 0.662 283 V HN 0.924 nan 8.190 nan 0.000 0.455 284 E N 0.166 120.376 120.200 0.017 0.000 2.204 284 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 284 E C 2.022 178.640 176.600 0.029 0.000 0.989 284 E CA 1.014 57.417 56.400 0.005 0.000 0.824 284 E CB -0.218 29.483 29.700 0.001 0.000 0.756 284 E HN 0.668 nan 8.360 nan 0.000 0.477 285 E N 0.210 120.447 120.200 0.062 0.000 2.435 285 E HA 0.044 4.394 4.350 -0.000 0.000 0.195 285 E C 0.002 176.648 176.600 0.077 0.000 1.029 285 E CA -0.188 56.249 56.400 0.062 0.000 0.865 285 E CB 0.130 29.867 29.700 0.063 0.000 0.833 285 E HN 0.230 nan 8.360 nan 0.000 0.510 286 L N 2.183 123.468 121.223 0.103 0.000 2.525 286 L HA -0.022 4.317 4.340 -0.000 0.000 0.278 286 L C 0.116 177.033 176.870 0.078 0.000 1.218 286 L CA 0.656 55.566 54.840 0.116 0.000 0.878 286 L CB 0.204 42.354 42.059 0.151 0.000 1.127 286 L HN -0.000 nan 8.230 nan 0.000 0.492 287 E N 5.101 125.358 120.200 0.095 0.000 2.055 287 E HA 0.231 4.580 4.350 -0.000 0.000 0.274 287 E C -2.254 174.410 176.600 0.107 0.000 0.949 287 E CA -1.828 54.625 56.400 0.089 0.000 0.775 287 E CB 0.848 30.608 29.700 0.100 0.000 1.097 287 E HN 0.324 nan 8.360 nan 0.000 0.404 288 P HA 0.025 nan 4.420 nan 0.000 0.271 288 P C -0.639 176.731 177.300 0.115 0.000 1.226 288 P CA -0.102 63.050 63.100 0.087 0.000 0.765 288 P CB 1.028 32.747 31.700 0.032 0.000 0.835 289 K N 1.906 122.416 120.400 0.185 0.000 2.312 289 K HA 0.604 4.923 4.320 -0.000 0.000 0.236 289 K C 0.072 176.747 176.600 0.124 0.000 1.079 289 K CA -0.990 55.398 56.287 0.169 0.000 0.900 289 K CB 0.600 33.264 32.500 0.274 0.000 1.297 289 K HN 0.470 nan 8.250 nan 0.000 0.498 290 A N 1.782 124.626 122.820 0.040 0.000 2.475 290 A HA -0.199 4.121 4.320 -0.000 0.000 0.295 290 A C -0.363 177.214 177.584 -0.012 0.000 1.457 290 A CA 0.782 52.810 52.037 -0.014 0.000 0.734 290 A CB -2.170 16.827 19.000 -0.005 0.000 1.118 290 A HN 0.772 nan 8.150 nan 0.000 0.400 291 N N 0.167 118.859 118.700 -0.014 0.000 2.696 291 N HA -0.203 4.536 4.740 -0.000 0.000 0.256 291 N C 0.112 175.614 175.510 -0.012 0.000 1.031 291 N CA 1.350 54.389 53.050 -0.017 0.000 0.730 291 N CB -1.400 37.069 38.487 -0.032 0.000 0.894 291 N HN 1.135 nan 8.380 nan 0.000 0.544 292 N N -2.066 116.636 118.700 0.003 0.000 2.740 292 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 292 N C -0.255 175.255 175.510 -0.000 0.000 1.062 292 N CA 1.256 54.306 53.050 0.001 0.000 0.704 292 N CB -1.865 36.614 38.487 -0.013 0.000 0.968 292 N HN 0.782 nan 8.380 nan 0.000 0.547 293 C N -1.613 117.701 119.300 0.024 0.000 4.209 293 C HA -0.155 4.304 4.460 -0.000 0.000 0.305 293 C C 1.598 176.570 174.990 -0.031 0.000 1.339 293 C CA 1.240 60.277 59.018 0.031 0.000 2.062 293 C CB -2.726 25.043 27.740 0.050 0.000 1.307 293 C HN 0.769 nan 8.230 nan 0.000 0.706 294 T N -4.288 110.229 114.554 -0.062 0.000 3.058 294 T HA 0.264 4.613 4.350 -0.000 0.000 0.278 294 T C -0.114 174.495 174.700 -0.151 0.000 0.974 294 T CA 0.038 62.067 62.100 -0.118 0.000 0.893 294 T CB 0.490 69.306 68.868 -0.087 0.000 1.138 294 T HN 0.705 nan 8.240 nan 0.000 0.529 295 K N 1.278 121.602 120.400 -0.126 0.000 2.324 295 K HA 0.641 4.960 4.320 -0.000 0.000 0.253 295 K C -1.473 175.012 176.600 -0.191 0.000 0.932 295 K CA -0.762 55.438 56.287 -0.145 0.000 0.799 295 K CB 2.392 34.828 32.500 -0.106 0.000 1.154 295 K HN -0.019 nan 8.250 nan 0.000 0.425 296 V N 6.816 126.576 119.914 -0.257 0.000 2.348 296 V HA 0.192 4.312 4.120 -0.000 0.000 0.270 296 V C 0.507 176.212 176.094 -0.649 0.000 1.037 296 V CA -0.241 61.811 62.300 -0.414 0.000 0.872 296 V CB 0.916 32.485 31.823 -0.424 0.000 1.002 296 V HN 0.773 nan 8.190 nan 0.000 0.464 297 L N 5.241 126.070 121.223 -0.657 0.000 2.766 297 L HA 0.448 4.788 4.340 -0.000 0.000 0.242 297 L C 0.098 176.506 176.870 -0.771 0.000 1.136 297 L CA 0.325 54.769 54.840 -0.660 0.000 0.933 297 L CB 1.119 42.919 42.059 -0.432 0.000 1.241 297 L HN 0.483 nan 8.230 nan 0.000 0.522 298 V N -0.385 118.988 119.914 -0.902 0.000 2.888 298 V HA 0.554 4.673 4.120 -0.000 0.000 0.309 298 V C -1.809 173.998 176.094 -0.480 0.000 1.114 298 V CA -0.313 61.642 62.300 -0.575 0.000 0.940 298 V CB 2.775 34.359 31.823 -0.399 0.000 1.021 298 V HN 0.152 nan 8.190 nan 0.000 0.426 299 W N 3.272 124.457 121.300 -0.192 0.000 3.033 299 W HA 0.508 5.168 4.660 -0.000 0.000 0.336 299 W C -0.890 175.572 176.519 -0.095 0.000 1.173 299 W CA -0.701 56.615 57.345 -0.049 0.000 1.185 299 W CB 1.884 31.339 29.460 -0.009 0.000 1.425 299 W HN 0.654 nan 8.180 nan 0.000 0.536 300 H N 0.957 120.170 119.070 0.238 0.000 2.548 300 H HA 0.433 4.989 4.556 -0.001 0.000 0.331 300 H C 0.050 175.455 175.328 0.129 0.000 1.093 300 H CA 1.035 57.169 56.048 0.143 0.000 1.367 300 H CB 1.373 31.201 29.762 0.110 0.000 1.455 300 H HN 0.186 nan 8.280 nan 0.000 0.519 301 T N 1.672 116.324 114.554 0.164 0.000 2.982 301 T HA 0.528 4.878 4.350 -0.000 0.000 0.321 301 T C -0.759 173.992 174.700 0.085 0.000 1.229 301 T CA -1.215 60.944 62.100 0.098 0.000 1.044 301 T CB 1.978 70.866 68.868 0.034 0.000 1.184 301 T HN 0.597 nan 8.240 nan 0.000 0.477 302 R N 0.885 121.425 120.500 0.066 0.000 2.651 302 R HA 0.605 4.945 4.340 -0.000 0.000 0.278 302 R C -1.120 175.198 176.300 0.029 0.000 1.010 302 R CA -0.539 55.595 56.100 0.056 0.000 0.896 302 R CB 2.150 32.494 30.300 0.072 0.000 1.211 302 R HN 0.799 nan 8.270 nan 0.000 0.456 303 T N 2.864 117.428 114.554 0.016 0.000 2.856 303 T HA 0.144 4.493 4.350 -0.000 0.000 0.292 303 T C -0.182 174.522 174.700 0.006 0.000 0.980 303 T CA -0.411 61.690 62.100 0.001 0.000 1.091 303 T CB 1.012 69.870 68.868 -0.016 0.000 0.936 303 T HN 0.466 nan 8.240 nan 0.000 0.503 304 E N 1.503 121.705 120.200 0.003 0.000 2.447 304 E HA 0.038 4.388 4.350 -0.000 0.000 0.259 304 E C 0.253 176.854 176.600 0.002 0.000 1.196 304 E CA -0.182 56.221 56.400 0.005 0.000 0.995 304 E CB 0.545 30.246 29.700 0.002 0.000 0.974 304 E HN 0.401 nan 8.360 nan 0.000 0.465 305 K N 0.885 121.287 120.400 0.005 0.000 2.368 305 K HA 0.068 4.388 4.320 -0.000 0.000 0.282 305 K C -0.876 175.720 176.600 -0.006 0.000 1.035 305 K CA -0.337 55.952 56.287 0.003 0.000 0.973 305 K CB 0.551 33.055 32.500 0.007 0.000 0.957 305 K HN 0.187 nan 8.250 nan 0.000 0.474 306 V N 4.494 124.400 119.914 -0.014 0.000 2.529 306 V HA -0.087 4.033 4.120 -0.000 0.000 0.292 306 V C 0.379 176.463 176.094 -0.017 0.000 1.028 306 V CA -0.170 62.119 62.300 -0.019 0.000 1.074 306 V CB 0.424 32.230 31.823 -0.029 0.000 0.958 306 V HN 0.767 nan 8.190 nan 0.000 0.481 307 N N 5.587 124.277 118.700 -0.015 0.000 2.402 307 N HA 0.202 4.941 4.740 -0.000 0.000 0.252 307 N C -0.154 175.345 175.510 -0.018 0.000 1.118 307 N CA -0.020 53.022 53.050 -0.014 0.000 0.945 307 N CB 0.311 38.792 38.487 -0.010 0.000 1.147 307 N HN 0.666 nan 8.380 nan 0.000 0.495 308 L N 3.004 124.214 121.223 -0.022 0.000 3.073 308 L HA 0.363 4.702 4.340 -0.000 0.000 0.242 308 L C 1.472 178.324 176.870 -0.031 0.000 1.317 308 L CA -0.358 54.465 54.840 -0.030 0.000 1.081 308 L CB -0.117 41.920 42.059 -0.037 0.000 1.456 308 L HN 0.618 nan 8.230 nan 0.000 0.525 309 A N 0.546 123.354 122.820 -0.021 0.000 1.841 309 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 309 A C 1.530 179.104 177.584 -0.017 0.000 1.195 309 A CA 1.236 53.264 52.037 -0.016 0.000 0.611 309 A CB -0.227 18.769 19.000 -0.007 0.000 0.835 309 A HN 0.515 nan 8.150 nan 0.000 0.443 310 N N 0.955 119.648 118.700 -0.011 0.000 2.482 310 N HA 0.042 4.782 4.740 -0.000 0.000 0.220 310 N C -0.272 175.223 175.510 -0.025 0.000 1.255 310 N CA 0.247 53.295 53.050 -0.004 0.000 0.850 310 N CB 0.134 38.625 38.487 0.007 0.000 1.127 310 N HN 0.551 nan 8.380 nan 0.000 0.475 311 E N 1.838 122.007 120.200 -0.051 0.000 2.044 311 E HA 0.260 4.610 4.350 -0.000 0.000 0.282 311 E C -2.448 174.063 176.600 -0.149 0.000 1.031 311 E CA -2.071 54.277 56.400 -0.086 0.000 0.824 311 E CB 0.550 30.202 29.700 -0.080 0.000 1.076 311 E HN -0.004 nan 8.360 nan 0.000 0.395 312 P HA 0.002 nan 4.420 nan 0.000 0.260 312 P C -0.270 176.799 177.300 -0.386 0.000 1.185 312 P CA 0.067 62.888 63.100 -0.464 0.000 0.763 312 P CB 0.861 32.124 31.700 -0.727 0.000 0.776 313 K N 2.670 122.813 120.400 -0.427 0.000 2.308 313 K HA 0.043 4.362 4.320 -0.000 0.000 0.197 313 K C 0.714 177.064 176.600 -0.415 0.000 1.049 313 K CA 1.262 57.280 56.287 -0.449 0.000 0.991 313 K CB -0.078 32.057 32.500 -0.607 0.000 0.836 313 K HN 0.322 nan 8.250 nan 0.000 0.500 314 Y N 0.302 120.560 120.300 -0.069 0.000 2.259 314 Y HA 0.121 4.671 4.550 -0.000 0.000 0.285 314 Y C 0.800 176.726 175.900 0.044 0.000 1.130 314 Y CA 0.570 58.694 58.100 0.040 0.000 1.144 314 Y CB -0.783 37.773 38.460 0.159 0.000 1.093 314 Y HN 0.104 nan 8.280 nan 0.000 0.507 315 H N 1.873 121.049 119.070 0.178 0.000 3.460 315 H HA 0.232 4.788 4.556 -0.000 0.000 0.238 315 H C 0.049 175.406 175.328 0.048 0.000 1.752 315 H CA -0.117 55.986 56.048 0.092 0.000 1.503 315 H CB -1.429 28.379 29.762 0.078 0.000 1.830 315 H HN 0.241 nan 8.280 nan 0.000 0.614 316 L N 0.748 121.970 121.223 -0.001 0.000 2.444 316 L HA 0.018 4.358 4.340 -0.000 0.000 0.251 316 L C 1.138 178.007 176.870 -0.002 0.000 1.247 316 L CA 0.097 54.912 54.840 -0.041 0.000 0.825 316 L CB 0.255 42.300 42.059 -0.023 0.000 1.129 316 L HN 0.390 nan 8.230 nan 0.000 0.527 317 D N -1.199 119.193 120.400 -0.013 0.000 2.387 317 D HA 0.098 4.738 4.640 -0.000 0.000 0.251 317 D C 0.911 177.215 176.300 0.008 0.000 1.141 317 D CA 0.121 54.123 54.000 0.002 0.000 0.987 317 D CB 1.490 42.286 40.800 -0.007 0.000 1.116 317 D HN 0.640 nan 8.370 nan 0.000 0.491 318 T N -1.587 112.974 114.554 0.011 0.000 2.851 318 T HA 0.064 4.414 4.350 -0.000 0.000 0.262 318 T C 0.879 175.583 174.700 0.006 0.000 1.043 318 T CA 0.378 62.485 62.100 0.011 0.000 1.140 318 T CB -0.184 68.691 68.868 0.012 0.000 0.872 318 T HN 0.111 nan 8.240 nan 0.000 0.446 319 V N 2.475 122.391 119.914 0.003 0.000 2.483 319 V HA 0.458 4.578 4.120 -0.000 0.000 0.295 319 V C 0.012 176.105 176.094 -0.003 0.000 1.035 319 V CA -1.450 60.851 62.300 0.001 0.000 0.896 319 V CB 1.727 33.551 31.823 0.001 0.000 0.986 319 V HN 0.274 nan 8.190 nan 0.000 0.447 320 K N 5.428 125.825 120.400 -0.004 0.000 2.310 320 K HA 0.407 4.726 4.320 -0.000 0.000 0.290 320 K C -0.956 175.640 176.600 -0.006 0.000 1.077 320 K CA 0.035 56.318 56.287 -0.007 0.000 0.922 320 K CB 0.191 32.687 32.500 -0.007 0.000 1.057 320 K HN 0.642 nan 8.250 nan 0.000 0.479 321 I N 3.449 124.014 120.570 -0.008 0.000 2.404 321 I HA 0.190 4.360 4.170 -0.000 0.000 0.293 321 I C 0.477 176.589 176.117 -0.008 0.000 0.992 321 I CA -0.820 60.476 61.300 -0.006 0.000 1.149 321 I CB 1.738 39.734 38.000 -0.006 0.000 1.315 321 I HN 0.564 nan 8.210 nan 0.000 0.446 322 E N 5.481 125.679 120.200 -0.003 0.000 2.331 322 E HA 0.493 4.843 4.350 -0.000 0.000 0.272 322 E C -1.246 175.350 176.600 -0.006 0.000 1.036 322 E CA -0.397 56.000 56.400 -0.004 0.000 0.864 322 E CB 1.267 30.970 29.700 0.006 0.000 1.035 322 E HN 0.389 nan 8.360 nan 0.000 0.408 323 V N 0.000 119.904 119.914 -0.016 0.000 2.409 323 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 323 V CA 0.000 62.287 62.300 -0.021 0.000 1.235 323 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 323 V HN 0.000 nan 8.190 nan 0.000 0.556