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 1h8x_1_B DATA FIRST_RESID 101 DATA SEQUENCE KESAAAKFER QHMDSGNSPS SSSTYcNQMM RRRNMTQGRc KPVNTFVHEP DATA SEQUENCE LVDVQNVcFQ EKVTcKNGQG NcYKSNSSMH ITDcRLTNGS RYPNcAYRTS DATA SEQUENCE QKERHIIVAc EGSPYVPVHF DASVED 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 101 K HA 0.000 nan 4.320 nan 0.000 0.191 101 K C 0.000 176.605 176.600 0.009 0.000 0.988 101 K CA 0.000 56.291 56.287 0.007 0.000 0.838 101 K CB 0.000 32.504 32.500 0.007 0.000 1.064 102 E N 2.598 122.804 120.200 0.010 0.000 2.167 102 E HA 0.216 4.566 4.350 0.001 0.000 0.284 102 E C -0.187 176.426 176.600 0.021 0.000 1.016 102 E CA -0.432 55.976 56.400 0.014 0.000 0.817 102 E CB 0.856 30.562 29.700 0.011 0.000 1.080 102 E HN 0.550 nan 8.360 nan 0.000 0.397 103 S N 3.249 118.964 115.700 0.025 0.000 2.580 103 S HA 0.147 4.618 4.470 0.001 0.000 0.266 103 S C 1.249 175.875 174.600 0.043 0.000 1.354 103 S CA -0.030 58.187 58.200 0.029 0.000 1.008 103 S CB 1.557 64.773 63.200 0.028 0.000 0.898 103 S HN 0.638 nan 8.310 nan 0.000 0.555 104 A N 2.279 125.125 122.820 0.043 0.000 1.908 104 A HA 0.119 4.439 4.320 0.001 0.000 0.218 104 A C 2.439 180.079 177.584 0.094 0.000 1.181 104 A CA 1.897 53.971 52.037 0.061 0.000 0.627 104 A CB -1.703 17.323 19.000 0.044 0.000 0.818 104 A HN 1.399 nan 8.150 nan 0.000 0.445 105 A N -0.234 122.628 122.820 0.071 0.000 1.898 105 A HA 0.188 4.508 4.320 0.001 0.000 0.216 105 A C 2.506 180.178 177.584 0.146 0.000 1.181 105 A CA 2.019 54.111 52.037 0.091 0.000 0.620 105 A CB -1.000 18.024 19.000 0.041 0.000 0.819 105 A HN 1.057 nan 8.150 nan 0.000 0.442 106 A N -0.059 122.818 122.820 0.095 0.000 1.902 106 A HA -0.188 4.133 4.320 0.001 0.000 0.217 106 A C 2.137 179.768 177.584 0.078 0.000 1.181 106 A CA 2.053 54.137 52.037 0.079 0.000 0.623 106 A CB -0.483 18.544 19.000 0.045 0.000 0.818 106 A HN 0.570 nan 8.150 nan 0.000 0.443 107 K N -1.447 119.000 120.400 0.079 0.000 2.057 107 K HA -0.187 4.133 4.320 0.001 0.000 0.207 107 K C 1.821 178.453 176.600 0.054 0.000 1.049 107 K CA 1.727 58.043 56.287 0.047 0.000 0.931 107 K CB -0.366 32.167 32.500 0.055 0.000 0.714 107 K HN 0.403 nan 8.250 nan 0.000 0.440 108 F N 2.212 122.183 119.950 0.035 0.000 2.095 108 F HA -0.197 4.331 4.527 0.001 0.000 0.298 108 F C 1.859 177.699 175.800 0.066 0.000 1.104 108 F CA 1.886 59.952 58.000 0.110 0.000 1.232 108 F CB -0.041 39.032 39.000 0.122 0.000 0.987 108 F HN 0.152 nan 8.300 nan 0.000 0.475 109 E N -0.176 120.126 120.200 0.170 0.000 2.110 109 E HA -0.253 4.097 4.350 0.001 0.000 0.193 109 E C 2.322 178.873 176.600 -0.083 0.000 0.988 109 E CA 1.134 57.569 56.400 0.059 0.000 0.804 109 E CB -0.274 29.500 29.700 0.124 0.000 0.745 109 E HN 0.420 nan 8.360 nan 0.000 0.458 110 R N 1.019 121.467 120.500 -0.086 0.000 2.066 110 R HA -0.157 4.184 4.340 0.001 0.000 0.232 110 R C 2.129 178.300 176.300 -0.214 0.000 1.131 110 R CA 1.536 57.567 56.100 -0.114 0.000 0.955 110 R CB 0.058 30.309 30.300 -0.081 0.000 0.851 110 R HN 0.168 nan 8.270 nan 0.000 0.432 111 Q N -1.351 118.230 119.800 -0.365 0.000 2.187 111 Q HA -0.076 4.265 4.340 0.001 0.000 0.199 111 Q C 1.031 176.544 176.000 -0.811 0.000 0.957 111 Q CA 0.885 56.316 55.803 -0.619 0.000 0.857 111 Q CB 0.398 28.615 28.738 -0.867 0.000 0.929 111 Q HN 0.599 nan 8.270 nan 0.000 0.453 112 H N -1.983 116.844 119.070 -0.406 0.000 3.170 112 H HA 0.259 4.816 4.556 0.002 0.000 0.264 112 H C 0.088 175.224 175.328 -0.320 0.000 1.113 112 H CA 0.052 55.825 56.048 -0.458 0.000 1.194 112 H CB 0.870 30.118 29.762 -0.856 0.000 1.553 112 H HN 0.089 nan 8.280 nan 0.000 0.538 113 M N 1.271 120.774 119.600 -0.161 0.000 2.268 113 M HA 0.233 4.713 4.480 0.001 0.000 0.344 113 M C -0.571 175.710 176.300 -0.031 0.000 1.106 113 M CA -0.258 55.014 55.300 -0.046 0.000 1.010 113 M CB 1.823 34.433 32.600 0.018 0.000 1.649 113 M HN -0.032 nan 8.290 nan 0.000 0.443 114 D N 1.707 122.102 120.400 -0.008 0.000 2.978 114 D HA 0.214 4.855 4.640 0.001 0.000 0.268 114 D C -0.948 175.357 176.300 0.009 0.000 1.252 114 D CA 0.013 54.010 54.000 -0.005 0.000 0.771 114 D CB 0.765 41.557 40.800 -0.014 0.000 1.361 114 D HN 0.386 nan 8.370 nan 0.000 0.558 115 S N -0.113 115.598 115.700 0.018 0.000 2.549 115 S HA 0.463 4.933 4.470 0.001 0.000 0.286 115 S C 1.660 176.271 174.600 0.019 0.000 1.314 115 S CA 0.522 58.736 58.200 0.024 0.000 1.062 115 S CB 1.172 64.390 63.200 0.030 0.000 0.865 115 S HN 0.707 nan 8.310 nan 0.000 0.498 116 G N 2.714 111.527 108.800 0.020 0.000 2.189 116 G HA2 -0.249 3.712 3.960 0.001 0.000 0.267 116 G HA3 -0.249 3.712 3.960 0.001 0.000 0.267 116 G C -0.096 174.814 174.900 0.016 0.000 0.975 116 G CA 0.049 45.160 45.100 0.018 0.000 0.644 116 G HN 0.657 nan 8.290 nan 0.000 0.537 117 N N 0.043 118.751 118.700 0.013 0.000 2.292 117 N HA 0.753 5.494 4.740 0.001 0.000 0.303 117 N C -0.185 175.331 175.510 0.009 0.000 1.140 117 N CA 0.350 53.406 53.050 0.010 0.000 0.788 117 N CB 2.141 40.631 38.487 0.005 0.000 1.361 117 N HN 0.889 nan 8.380 nan 0.000 0.489 118 S N -0.831 114.874 115.700 0.008 0.000 2.615 118 S HA 0.448 4.919 4.470 0.001 0.000 0.268 118 S C -2.636 171.965 174.600 0.002 0.000 1.146 118 S CA -0.813 57.391 58.200 0.006 0.000 0.818 118 S CB 1.836 65.043 63.200 0.011 0.000 1.111 118 S HN 0.111 nan 8.310 nan 0.000 0.465 119 P HA 0.033 nan 4.420 nan 0.000 0.218 119 P C 1.335 178.631 177.300 -0.006 0.000 1.149 119 P CA 1.299 64.392 63.100 -0.013 0.000 0.817 119 P CB -0.010 31.673 31.700 -0.028 0.000 0.785 120 S N -0.468 115.232 115.700 -0.000 0.000 2.371 120 S HA -0.116 4.355 4.470 0.001 0.000 0.224 120 S C 2.062 176.682 174.600 0.033 0.000 1.029 120 S CA 1.501 59.709 58.200 0.014 0.000 0.978 120 S CB -0.962 62.248 63.200 0.018 0.000 0.833 120 S HN 0.311 nan 8.310 nan 0.000 0.466 121 S N 1.914 117.631 115.700 0.028 0.000 2.419 121 S HA -0.085 4.386 4.470 0.001 0.000 0.233 121 S C 1.613 176.233 174.600 0.033 0.000 1.016 121 S CA 1.382 59.602 58.200 0.032 0.000 0.974 121 S CB -0.383 62.832 63.200 0.025 0.000 0.786 121 S HN 0.544 nan 8.310 nan 0.000 0.492 122 S N -0.156 115.560 115.700 0.028 0.000 2.578 122 S HA 0.363 4.833 4.470 0.001 0.000 0.231 122 S C 0.399 175.019 174.600 0.034 0.000 0.994 122 S CA -0.195 58.021 58.200 0.027 0.000 0.956 122 S CB 0.009 63.218 63.200 0.016 0.000 0.870 122 S HN 0.377 nan 8.310 nan 0.000 0.494 123 S N 2.355 118.082 115.700 0.045 0.000 2.565 123 S HA 0.348 4.818 4.470 0.001 0.000 0.276 123 S C 1.051 175.703 174.600 0.087 0.000 1.326 123 S CA 0.194 58.432 58.200 0.063 0.000 1.045 123 S CB 0.740 63.981 63.200 0.068 0.000 0.918 123 S HN 0.566 nan 8.310 nan 0.000 0.505 124 T N 2.714 117.316 114.554 0.080 0.000 3.186 124 T HA 0.108 4.459 4.350 0.001 0.000 0.257 124 T C 1.136 175.872 174.700 0.060 0.000 1.029 124 T CA -0.221 61.920 62.100 0.069 0.000 0.916 124 T CB -0.498 68.390 68.868 0.034 0.000 1.041 124 T HN 0.726 nan 8.240 nan 0.000 0.562 125 Y N 1.295 121.580 120.300 -0.025 0.000 2.114 125 Y HA -0.223 4.328 4.550 0.001 0.000 0.282 125 Y C 2.400 178.251 175.900 -0.081 0.000 1.165 125 Y CA 1.405 59.463 58.100 -0.070 0.000 1.148 125 Y CB -0.764 37.649 38.460 -0.079 0.000 0.972 125 Y HN 0.368 nan 8.280 nan 0.000 0.504 126 c N 0.844 119.511 118.600 0.111 0.000 2.440 126 c HA -0.161 4.410 4.570 0.001 0.000 0.278 126 c C 2.488 176.528 174.090 -0.084 0.000 1.295 126 c CA 1.181 57.514 56.329 0.006 0.000 1.738 126 c CB -1.371 41.230 42.510 0.151 0.000 1.987 126 c HN 0.646 nan 8.230 nan 0.000 0.492 127 N N 0.866 119.603 118.700 0.062 0.000 2.069 127 N HA -0.149 4.591 4.740 0.001 0.000 0.191 127 N C 1.824 177.328 175.510 -0.010 0.000 1.031 127 N CA 1.384 54.507 53.050 0.122 0.000 0.852 127 N CB -0.589 37.966 38.487 0.112 0.000 1.018 127 N HN 0.651 nan 8.380 nan 0.000 0.423 128 Q N -0.396 119.339 119.800 -0.107 0.000 2.046 128 Q HA 0.009 4.350 4.340 0.001 0.000 0.200 128 Q C 1.859 177.715 176.000 -0.241 0.000 0.975 128 Q CA 0.910 56.617 55.803 -0.160 0.000 0.836 128 Q CB -0.074 28.550 28.738 -0.190 0.000 0.896 128 Q HN 0.328 nan 8.270 nan 0.000 0.428 129 M N -0.191 119.143 119.600 -0.442 0.000 2.200 129 M HA -0.059 4.421 4.480 0.001 0.000 0.265 129 M C 2.030 178.228 176.300 -0.171 0.000 1.066 129 M CA 1.141 56.134 55.300 -0.512 0.000 1.127 129 M CB -0.649 31.231 32.600 -1.200 0.000 1.379 129 M HN 0.250 nan 8.290 nan 0.000 0.420 130 M N -0.860 118.664 119.600 -0.128 0.000 2.279 130 M HA -0.151 4.329 4.480 0.001 0.000 0.264 130 M C 2.134 178.433 176.300 -0.001 0.000 1.062 130 M CA 1.413 56.669 55.300 -0.073 0.000 1.099 130 M CB -1.180 31.171 32.600 -0.415 0.000 1.394 130 M HN 0.296 nan 8.290 nan 0.000 0.426 131 R N -0.116 120.379 120.500 -0.008 0.000 2.080 131 R HA -0.045 4.296 4.340 0.001 0.000 0.222 131 R C 2.379 178.679 176.300 0.000 0.000 1.107 131 R CA 0.874 56.987 56.100 0.021 0.000 0.980 131 R CB -0.030 30.281 30.300 0.018 0.000 0.879 131 R HN 0.194 nan 8.270 nan 0.000 0.439 132 R N 0.078 120.554 120.500 -0.040 0.000 2.081 132 R HA -0.031 4.310 4.340 0.001 0.000 0.235 132 R C 1.002 177.296 176.300 -0.010 0.000 1.131 132 R CA 1.215 57.289 56.100 -0.043 0.000 0.960 132 R CB 0.124 30.366 30.300 -0.098 0.000 0.856 132 R HN 0.038 nan 8.270 nan 0.000 0.436 133 R N 1.251 121.761 120.500 0.017 0.000 2.423 133 R HA 0.080 4.420 4.340 0.001 0.000 0.248 133 R C -0.166 176.161 176.300 0.045 0.000 1.019 133 R CA -0.123 56.011 56.100 0.056 0.000 1.119 133 R CB -0.705 29.685 30.300 0.150 0.000 1.176 133 R HN 0.289 nan 8.270 nan 0.000 0.526 134 N N 0.432 119.154 118.700 0.035 0.000 2.727 134 N HA -0.202 4.539 4.740 0.001 0.000 0.249 134 N C 0.105 175.641 175.510 0.043 0.000 1.048 134 N CA 0.895 53.968 53.050 0.039 0.000 0.714 134 N CB -1.044 37.462 38.487 0.031 0.000 0.959 134 N HN 0.372 nan 8.380 nan 0.000 0.544 135 M N -0.815 118.815 119.600 0.049 0.000 2.475 135 M HA 0.060 4.540 4.480 0.001 0.000 0.283 135 M C 0.649 177.012 176.300 0.106 0.000 1.165 135 M CA 0.416 55.745 55.300 0.048 0.000 0.976 135 M CB 0.374 32.977 32.600 0.005 0.000 1.428 135 M HN 0.207 nan 8.290 nan 0.000 0.495 136 T N -3.484 111.147 114.554 0.128 0.000 3.823 136 T HA 0.212 4.562 4.350 0.001 0.000 0.261 136 T C 0.346 175.176 174.700 0.217 0.000 0.983 136 T CA -0.538 61.684 62.100 0.204 0.000 1.151 136 T CB 0.413 69.405 68.868 0.207 0.000 1.062 136 T HN 0.352 nan 8.240 nan 0.000 0.542 137 Q N 0.654 120.559 119.800 0.176 0.000 2.499 137 Q HA 0.311 4.652 4.340 0.001 0.000 0.213 137 Q C 2.053 178.179 176.000 0.211 0.000 0.929 137 Q CA 1.047 56.951 55.803 0.169 0.000 0.904 137 Q CB -0.293 28.499 28.738 0.089 0.000 1.052 137 Q HN 0.531 nan 8.270 nan 0.000 0.589 138 G N 0.395 109.229 108.800 0.056 0.000 2.490 138 G HA2 0.143 4.104 3.960 0.001 0.000 0.211 138 G HA3 0.143 4.104 3.960 0.001 0.000 0.211 138 G C 0.527 175.055 174.900 -0.621 0.000 1.159 138 G CA -0.075 44.955 45.100 -0.117 0.000 0.819 138 G HN 0.045 nan 8.290 nan 0.000 0.539 139 R N -1.700 118.526 120.500 -0.456 0.000 2.716 139 R HA 0.295 4.636 4.340 0.001 0.000 0.271 139 R C -1.586 174.695 176.300 -0.031 0.000 1.028 139 R CA -0.711 55.013 56.100 -0.626 0.000 0.883 139 R CB 0.477 30.531 30.300 -0.411 0.000 1.250 139 R HN 0.044 nan 8.270 nan 0.000 0.465 140 c N 2.167 120.844 118.600 0.128 0.000 2.540 140 c HA 0.172 4.743 4.570 0.001 0.000 0.377 140 c C 1.093 175.281 174.090 0.165 0.000 1.274 140 c CA -0.417 56.038 56.329 0.211 0.000 1.718 140 c CB -0.933 41.659 42.510 0.136 0.000 2.391 140 c HN 0.464 nan 8.230 nan 0.000 0.565 141 K N 4.869 125.394 120.400 0.208 0.000 2.453 141 K HA 0.024 4.345 4.320 0.001 0.000 0.280 141 K C -1.484 175.248 176.600 0.220 0.000 1.045 141 K CA -0.705 55.668 56.287 0.144 0.000 1.059 141 K CB 0.653 33.200 32.500 0.078 0.000 0.901 141 K HN 0.349 nan 8.250 nan 0.000 0.475 142 P HA -0.209 nan 4.420 nan 0.000 0.214 142 P C -0.456 176.942 177.300 0.163 0.000 1.169 142 P CA 0.971 64.140 63.100 0.116 0.000 0.908 142 P CB 0.233 31.969 31.700 0.059 0.000 0.791 143 V N -2.132 117.843 119.914 0.102 0.000 3.007 143 V HA 0.591 4.712 4.120 0.001 0.000 0.311 143 V C -0.615 175.457 176.094 -0.037 0.000 1.120 143 V CA -0.610 61.728 62.300 0.064 0.000 0.980 143 V CB 2.103 33.950 31.823 0.041 0.000 1.033 143 V HN 0.001 nan 8.190 nan 0.000 0.429 144 N N 0.047 118.676 118.700 -0.119 0.000 2.745 144 N HA 0.603 5.343 4.740 0.001 0.000 0.256 144 N C -1.493 173.783 175.510 -0.390 0.000 1.268 144 N CA -0.274 52.594 53.050 -0.304 0.000 0.887 144 N CB 2.488 40.728 38.487 -0.411 0.000 1.575 144 N HN 0.703 nan 8.380 nan 0.000 0.496 145 T N 1.832 116.004 114.554 -0.637 0.000 2.848 145 T HA 0.561 4.912 4.350 0.001 0.000 0.285 145 T C -1.209 173.001 174.700 -0.817 0.000 0.995 145 T CA -0.213 61.478 62.100 -0.682 0.000 0.970 145 T CB 0.322 68.577 68.868 -1.022 0.000 0.976 145 T HN 0.255 nan 8.240 nan 0.000 0.441 146 F N 1.562 121.305 119.950 -0.345 0.000 2.480 146 F HA 0.622 5.150 4.527 0.001 0.000 0.329 146 F C -0.023 175.481 175.800 -0.493 0.000 1.091 146 F CA -0.977 56.844 58.000 -0.298 0.000 0.972 146 F CB 1.608 40.577 39.000 -0.052 0.000 1.150 146 F HN 0.179 nan 8.300 nan 0.000 0.467 147 V N 3.247 123.040 119.914 -0.201 0.000 2.384 147 V HA 0.250 4.371 4.120 0.001 0.000 0.287 147 V C -0.357 175.625 176.094 -0.187 0.000 1.020 147 V CA -0.867 61.300 62.300 -0.223 0.000 0.850 147 V CB 1.040 32.852 31.823 -0.018 0.000 0.987 147 V HN 0.619 nan 8.190 nan 0.000 0.436 148 H N 3.950 123.084 119.070 0.107 0.000 2.588 148 H HA 0.530 5.087 4.556 0.001 0.000 0.223 148 H C -0.251 175.135 175.328 0.097 0.000 1.804 148 H CA -0.255 55.840 56.048 0.078 0.000 1.269 148 H CB 0.199 29.974 29.762 0.022 0.000 1.670 148 H HN 0.616 nan 8.280 nan 0.000 0.539 149 E N 1.125 121.416 120.200 0.152 0.000 2.408 149 E HA 0.347 4.698 4.350 0.001 0.000 0.275 149 E C -2.579 174.074 176.600 0.089 0.000 0.935 149 E CA -2.078 54.394 56.400 0.119 0.000 0.775 149 E CB 1.922 31.676 29.700 0.089 0.000 1.277 149 E HN 0.147 nan 8.360 nan 0.000 0.455 150 P HA 0.004 nan 4.420 nan 0.000 0.266 150 P C 0.945 178.279 177.300 0.055 0.000 1.195 150 P CA -0.253 62.883 63.100 0.059 0.000 0.768 150 P CB 0.543 32.273 31.700 0.050 0.000 0.838 151 L N 5.446 126.700 121.223 0.052 0.000 2.042 151 L HA -0.181 4.160 4.340 0.001 0.000 0.210 151 L C 1.966 178.863 176.870 0.046 0.000 1.076 151 L CA 1.956 56.825 54.840 0.048 0.000 0.749 151 L CB -1.198 40.887 42.059 0.044 0.000 0.893 151 L HN 0.326 nan 8.230 nan 0.000 0.432 152 V N -3.249 116.693 119.914 0.047 0.000 2.594 152 V HA -0.215 3.905 4.120 0.001 0.000 0.253 152 V C 2.052 178.180 176.094 0.057 0.000 1.069 152 V CA 2.039 64.371 62.300 0.053 0.000 1.082 152 V CB -1.044 30.808 31.823 0.048 0.000 0.680 152 V HN 0.404 nan 8.190 nan 0.000 0.469 153 D N 0.550 120.980 120.400 0.050 0.000 2.183 153 D HA -0.034 4.606 4.640 0.001 0.000 0.203 153 D C 2.220 178.545 176.300 0.041 0.000 0.969 153 D CA 1.510 55.539 54.000 0.048 0.000 0.842 153 D CB -0.014 40.812 40.800 0.043 0.000 0.957 153 D HN 0.488 nan 8.370 nan 0.000 0.484 154 V N 0.772 120.709 119.914 0.038 0.000 2.407 154 V HA -0.180 3.940 4.120 0.001 0.000 0.245 154 V C 2.350 178.445 176.094 0.002 0.000 1.041 154 V CA 1.292 63.608 62.300 0.026 0.000 1.040 154 V CB -0.450 31.396 31.823 0.038 0.000 0.671 154 V HN 0.151 nan 8.190 nan 0.000 0.455 155 Q N 0.070 119.878 119.800 0.014 0.000 2.170 155 Q HA -0.199 4.141 4.340 0.001 0.000 0.203 155 Q C 2.212 178.215 176.000 0.006 0.000 0.976 155 Q CA 1.498 57.299 55.803 -0.004 0.000 0.858 155 Q CB -0.352 28.413 28.738 0.045 0.000 0.907 155 Q HN 0.684 nan 8.270 nan 0.000 0.433 156 N N 0.347 119.095 118.700 0.080 0.000 2.364 156 N HA -0.131 4.609 4.740 0.001 0.000 0.183 156 N C 1.574 177.128 175.510 0.073 0.000 1.022 156 N CA 0.588 53.739 53.050 0.170 0.000 0.883 156 N CB 0.238 38.808 38.487 0.138 0.000 0.965 156 N HN 0.068 nan 8.380 nan 0.000 0.438 157 V N 0.833 120.737 119.914 -0.018 0.000 2.469 157 V HA -0.276 3.845 4.120 0.001 0.000 0.251 157 V C 2.330 178.311 176.094 -0.189 0.000 1.064 157 V CA 1.159 63.435 62.300 -0.040 0.000 1.066 157 V CB -0.745 31.062 31.823 -0.026 0.000 0.667 157 V HN 0.517 nan 8.190 nan 0.000 0.461 158 c N -0.308 118.011 118.600 -0.469 0.000 2.413 158 c HA -0.089 4.482 4.570 0.001 0.000 0.292 158 c C 1.737 175.105 174.090 -1.204 0.000 1.435 158 c CA 0.590 56.311 56.329 -1.013 0.000 1.791 158 c CB -1.664 40.152 42.510 -1.157 0.000 1.784 158 c HN 0.597 nan 8.230 nan 0.000 0.548 159 F N -0.106 119.732 119.950 -0.185 0.000 2.735 159 F HA 0.255 4.782 4.527 -0.000 0.000 0.304 159 F C 1.224 177.027 175.800 0.005 0.000 1.119 159 F CA -0.295 57.653 58.000 -0.088 0.000 1.280 159 F CB -0.532 38.444 39.000 -0.040 0.000 0.994 159 F HN 0.282 nan 8.300 nan 0.000 0.520 160 Q N -0.080 119.800 119.800 0.133 0.000 2.915 160 Q HA 0.198 4.539 4.340 0.001 0.000 0.186 160 Q C 0.016 176.151 176.000 0.226 0.000 1.106 160 Q CA -0.976 54.927 55.803 0.166 0.000 0.700 160 Q CB 0.400 29.214 28.738 0.128 0.000 4.029 160 Q HN 0.162 nan 8.270 nan 0.000 0.362 161 E N 1.893 122.196 120.200 0.173 0.000 2.406 161 E HA -0.047 4.304 4.350 0.001 0.000 0.258 161 E C -0.880 175.802 176.600 0.137 0.000 1.043 161 E CA 0.132 56.613 56.400 0.135 0.000 0.929 161 E CB 0.449 30.190 29.700 0.069 0.000 0.969 161 E HN 0.165 nan 8.360 nan 0.000 0.462 162 K N 4.624 125.075 120.400 0.086 0.000 2.312 162 K HA 0.180 4.501 4.320 0.001 0.000 0.287 162 K C -0.562 175.929 176.600 -0.181 0.000 1.062 162 K CA -0.554 55.631 56.287 -0.170 0.000 0.934 162 K CB 0.627 33.061 32.500 -0.111 0.000 1.027 162 K HN 0.391 nan 8.250 nan 0.000 0.478 163 V N 0.329 120.090 119.914 -0.255 0.000 3.074 163 V HA 0.470 4.591 4.120 0.001 0.000 0.314 163 V C -0.131 175.854 176.094 -0.182 0.000 1.117 163 V CA -1.011 61.191 62.300 -0.164 0.000 1.014 163 V CB 1.504 33.258 31.823 -0.114 0.000 1.057 163 V HN 0.753 nan 8.190 nan 0.000 0.438 164 T N 1.610 116.092 114.554 -0.121 0.000 2.901 164 T HA 0.286 4.636 4.350 0.001 0.000 0.301 164 T C 0.299 174.942 174.700 -0.094 0.000 1.012 164 T CA -0.032 62.006 62.100 -0.103 0.000 1.135 164 T CB -0.275 68.551 68.868 -0.071 0.000 0.936 164 T HN 1.018 nan 8.240 nan 0.000 0.539 165 c N 5.105 123.652 118.600 -0.087 0.000 2.705 165 c HA 0.205 4.776 4.570 0.001 0.000 0.382 165 c C 2.323 176.389 174.090 -0.039 0.000 1.322 165 c CA -0.584 55.710 56.329 -0.059 0.000 2.290 165 c CB 0.154 42.635 42.510 -0.049 0.000 2.650 165 c HN 1.129 nan 8.230 nan 0.000 0.695 166 K N 1.519 121.910 120.400 -0.016 0.000 2.074 166 K HA -0.193 4.127 4.320 0.001 0.000 0.209 166 K C 1.502 178.096 176.600 -0.011 0.000 1.048 166 K CA 2.256 58.538 56.287 -0.008 0.000 0.926 166 K CB -0.165 32.345 32.500 0.017 0.000 0.713 166 K HN 0.848 nan 8.250 nan 0.000 0.444 167 N N -0.757 117.935 118.700 -0.013 0.000 2.314 167 N HA 0.025 4.766 4.740 0.001 0.000 0.200 167 N C 0.890 176.382 175.510 -0.030 0.000 1.135 167 N CA 0.931 53.968 53.050 -0.021 0.000 0.835 167 N CB 0.476 38.948 38.487 -0.026 0.000 0.989 167 N HN 0.378 nan 8.380 nan 0.000 0.478 168 G N -0.058 108.721 108.800 -0.035 0.000 2.245 168 G HA2 -0.367 3.594 3.960 0.001 0.000 0.264 168 G HA3 -0.367 3.594 3.960 0.001 0.000 0.264 168 G C -0.076 174.798 174.900 -0.044 0.000 0.985 168 G CA 0.915 45.991 45.100 -0.039 0.000 0.625 168 G HN 0.815 nan 8.290 nan 0.000 0.536 169 Q N -0.068 119.702 119.800 -0.049 0.000 2.266 169 Q HA 0.708 5.049 4.340 0.001 0.000 0.261 169 Q C 0.496 176.458 176.000 -0.063 0.000 0.985 169 Q CA 0.327 56.099 55.803 -0.051 0.000 0.873 169 Q CB 1.955 30.662 28.738 -0.050 0.000 1.306 169 Q HN 2.069 nan 8.270 nan 0.000 0.447 170 G N 1.501 110.272 108.800 -0.049 0.000 2.655 170 G HA2 -0.159 3.802 3.960 0.001 0.000 0.680 170 G HA3 -0.159 3.802 3.960 0.001 0.000 0.680 170 G C -1.316 173.561 174.900 -0.038 0.000 1.302 170 G CA -0.588 44.487 45.100 -0.042 0.000 0.872 170 G HN 0.867 nan 8.290 nan 0.000 0.540 171 N N -0.410 118.287 118.700 -0.005 0.000 2.511 171 N HA 0.564 5.305 4.740 0.001 0.000 0.249 171 N C -0.413 175.029 175.510 -0.115 0.000 0.971 171 N CA -0.346 52.686 53.050 -0.031 0.000 0.938 171 N CB 1.480 40.094 38.487 0.213 0.000 1.131 171 N HN 0.731 nan 8.380 nan 0.000 0.505 172 c N 1.988 120.383 118.600 -0.342 0.000 2.454 172 c HA 0.572 5.142 4.570 0.001 0.000 0.336 172 c C -0.781 172.903 174.090 -0.677 0.000 1.189 172 c CA -0.673 55.476 56.329 -0.300 0.000 1.877 172 c CB -0.131 42.284 42.510 -0.158 0.000 2.348 172 c HN 0.632 nan 8.230 nan 0.000 0.508 173 Y N 0.468 120.726 120.300 -0.069 0.000 2.492 173 Y HA 0.496 5.046 4.550 -0.000 0.000 0.346 173 Y C -0.046 175.812 175.900 -0.069 0.000 0.997 173 Y CA -0.712 57.355 58.100 -0.055 0.000 1.025 173 Y CB 1.305 39.728 38.460 -0.062 0.000 1.263 173 Y HN 0.518 nan 8.280 nan 0.000 0.454 174 K N 1.912 122.357 120.400 0.075 0.000 2.182 174 K HA 0.524 4.845 4.320 0.001 0.000 0.262 174 K C -0.336 176.317 176.600 0.088 0.000 0.957 174 K CA -0.625 55.686 56.287 0.041 0.000 0.842 174 K CB 1.035 33.539 32.500 0.007 0.000 1.099 174 K HN 0.804 nan 8.250 nan 0.000 0.438 175 S N 3.094 118.848 115.700 0.091 0.000 2.560 175 S HA 0.031 4.501 4.470 0.001 0.000 0.284 175 S C 0.736 175.446 174.600 0.184 0.000 1.327 175 S CA -0.534 57.726 58.200 0.100 0.000 1.055 175 S CB 0.787 64.010 63.200 0.037 0.000 0.868 175 S HN 0.678 nan 8.310 nan 0.000 0.506 176 N N 1.528 120.301 118.700 0.122 0.000 2.223 176 N HA -0.049 4.692 4.740 0.001 0.000 0.185 176 N C 0.684 176.289 175.510 0.159 0.000 1.016 176 N CA 1.276 54.404 53.050 0.130 0.000 0.863 176 N CB -0.420 38.115 38.487 0.079 0.000 0.983 176 N HN 0.883 nan 8.380 nan 0.000 0.429 177 S N -2.208 113.497 115.700 0.009 0.000 2.661 177 S HA 0.452 4.923 4.470 0.001 0.000 0.285 177 S C -0.341 173.826 174.600 -0.722 0.000 1.138 177 S CA -0.920 57.145 58.200 -0.225 0.000 0.855 177 S CB 2.340 65.471 63.200 -0.115 0.000 1.136 177 S HN 0.011 nan 8.310 nan 0.000 0.484 178 S N 0.303 115.496 115.700 -0.846 0.000 2.576 178 S HA 0.557 5.028 4.470 0.001 0.000 0.276 178 S C -0.373 174.013 174.600 -0.356 0.000 1.339 178 S CA -0.360 57.440 58.200 -0.666 0.000 1.039 178 S CB -0.454 62.522 63.200 -0.374 0.000 0.902 178 S HN 0.624 nan 8.310 nan 0.000 0.516 179 M N 3.110 122.561 119.600 -0.248 0.000 2.644 179 M HA 0.377 4.858 4.480 0.001 0.000 0.304 179 M C -0.797 175.413 176.300 -0.150 0.000 1.215 179 M CA -0.835 54.360 55.300 -0.176 0.000 0.871 179 M CB 1.749 34.314 32.600 -0.059 0.000 1.740 179 M HN 0.643 nan 8.290 nan 0.000 0.464 180 H N 3.010 122.094 119.070 0.024 0.000 2.767 180 H HA 0.495 5.053 4.556 0.002 0.000 0.316 180 H C -0.651 174.697 175.328 0.033 0.000 1.059 180 H CA 0.382 56.473 56.048 0.071 0.000 1.461 180 H CB 0.232 30.070 29.762 0.127 0.000 1.475 180 H HN 0.587 nan 8.280 nan 0.000 0.531 181 I N -0.546 120.107 120.570 0.138 0.000 3.191 181 I HA 0.543 4.714 4.170 0.001 0.000 0.313 181 I C -0.781 175.353 176.117 0.028 0.000 1.193 181 I CA -0.870 60.392 61.300 -0.064 0.000 0.968 181 I CB 2.773 40.757 38.000 -0.026 0.000 1.262 181 I HN 0.195 nan 8.210 nan 0.000 0.456 182 T N 1.475 116.013 114.554 -0.027 0.000 2.937 182 T HA 0.359 4.710 4.350 0.001 0.000 0.297 182 T C -1.304 173.442 174.700 0.076 0.000 0.991 182 T CA -0.405 61.757 62.100 0.104 0.000 0.990 182 T CB 1.271 70.260 68.868 0.200 0.000 0.991 182 T HN 0.525 nan 8.240 nan 0.000 0.440 183 D N 1.781 122.218 120.400 0.062 0.000 2.225 183 D HA 0.403 5.044 4.640 0.001 0.000 0.248 183 D C -0.473 175.883 176.300 0.094 0.000 1.096 183 D CA -0.204 53.817 54.000 0.035 0.000 0.863 183 D CB 1.234 42.055 40.800 0.035 0.000 1.156 183 D HN 0.472 nan 8.370 nan 0.000 0.450 184 c N 2.904 121.548 118.600 0.073 0.000 2.319 184 c HA 0.501 5.072 4.570 0.001 0.000 0.323 184 c C 0.295 174.492 174.090 0.178 0.000 1.277 184 c CA -0.782 55.617 56.329 0.117 0.000 1.517 184 c CB 0.159 42.665 42.510 -0.007 0.000 2.206 184 c HN 0.379 nan 8.230 nan 0.000 0.486 185 R N 2.350 123.023 120.500 0.289 0.000 2.476 185 R HA 0.482 4.822 4.340 0.001 0.000 0.305 185 R C -0.878 175.595 176.300 0.289 0.000 0.965 185 R CA -0.798 55.461 56.100 0.266 0.000 0.867 185 R CB 1.453 31.835 30.300 0.137 0.000 1.176 185 R HN 0.577 nan 8.270 nan 0.000 0.447 186 L N 2.029 123.357 121.223 0.176 0.000 2.540 186 L HA 0.065 4.405 4.340 0.001 0.000 0.276 186 L C 0.187 176.979 176.870 -0.131 0.000 1.212 186 L CA 1.327 55.995 54.840 -0.287 0.000 0.893 186 L CB 0.949 42.855 42.059 -0.254 0.000 1.138 186 L HN 0.633 nan 8.230 nan 0.000 0.491 187 T N 3.482 117.934 114.554 -0.171 0.000 2.940 187 T HA 0.335 4.686 4.350 0.001 0.000 0.288 187 T C 0.614 175.268 174.700 -0.077 0.000 1.045 187 T CA -0.268 61.788 62.100 -0.073 0.000 1.018 187 T CB 0.714 69.563 68.868 -0.031 0.000 1.151 187 T HN 0.761 nan 8.240 nan 0.000 0.529 188 N N 0.581 119.257 118.700 -0.040 0.000 2.690 188 N HA -0.258 4.483 4.740 0.001 0.000 0.249 188 N C 0.793 176.283 175.510 -0.033 0.000 1.125 188 N CA 2.046 55.077 53.050 -0.032 0.000 0.794 188 N CB -1.423 37.046 38.487 -0.031 0.000 1.152 188 N HN 1.275 nan 8.380 nan 0.000 0.571 189 G N -1.621 107.155 108.800 -0.040 0.000 2.938 189 G HA2 -0.271 3.690 3.960 0.001 0.000 0.234 189 G HA3 -0.271 3.690 3.960 0.001 0.000 0.234 189 G C 0.283 175.165 174.900 -0.029 0.000 1.707 189 G CA 1.128 46.211 45.100 -0.029 0.000 1.299 189 G HN 0.993 nan 8.290 nan 0.000 0.515 190 S N -0.535 115.155 115.700 -0.017 0.000 4.422 190 S HA 0.673 5.144 4.470 0.001 0.000 0.210 190 S C 0.853 175.457 174.600 0.006 0.000 1.082 190 S CA 0.795 58.999 58.200 0.006 0.000 1.813 190 S CB 0.767 63.980 63.200 0.020 0.000 0.877 190 S HN 1.726 nan 8.310 nan 0.000 0.755 191 R N -1.372 119.143 120.500 0.024 0.000 3.919 191 R HA -0.166 4.175 4.340 0.001 0.000 0.412 191 R C -0.778 175.525 176.300 0.006 0.000 1.102 191 R CA 0.729 56.831 56.100 0.003 0.000 1.082 191 R CB -2.749 27.535 30.300 -0.026 0.000 1.671 191 R HN 0.591 nan 8.270 nan 0.000 0.540 192 Y N 4.124 124.410 120.300 -0.024 0.000 2.802 192 Y HA -0.007 4.543 4.550 0.001 0.000 0.333 192 Y C -0.484 175.412 175.900 -0.007 0.000 1.244 192 Y CA -1.080 57.013 58.100 -0.013 0.000 1.558 192 Y CB 0.579 39.037 38.460 -0.004 0.000 1.233 192 Y HN -0.026 nan 8.280 nan 0.000 0.547 193 P HA -0.231 nan 4.420 nan 0.000 0.205 193 P C -0.501 176.668 177.300 -0.218 0.000 1.181 193 P CA 1.224 63.969 63.100 -0.592 0.000 0.933 193 P CB -0.056 31.396 31.700 -0.413 0.000 0.775 194 N N -0.412 118.207 118.700 -0.135 0.000 2.256 194 N HA -0.014 4.727 4.740 0.001 0.000 0.277 194 N C -0.458 175.020 175.510 -0.054 0.000 1.362 194 N CA -0.232 52.776 53.050 -0.069 0.000 0.861 194 N CB -0.244 38.209 38.487 -0.056 0.000 1.136 194 N HN 0.207 nan 8.380 nan 0.000 0.492 195 c N 3.509 122.097 118.600 -0.021 0.000 2.206 195 c HA 0.529 5.099 4.570 0.001 0.000 0.324 195 c C 0.696 174.698 174.090 -0.146 0.000 1.120 195 c CA -0.869 55.419 56.329 -0.068 0.000 1.546 195 c CB -1.116 41.493 42.510 0.165 0.000 2.023 195 c HN 0.633 nan 8.230 nan 0.000 0.448 196 A N 3.757 126.405 122.820 -0.287 0.000 2.290 196 A HA 0.789 5.110 4.320 0.001 0.000 0.310 196 A C -1.132 176.218 177.584 -0.390 0.000 1.202 196 A CA -0.151 51.769 52.037 -0.195 0.000 0.837 196 A CB 0.402 19.337 19.000 -0.108 0.000 1.139 196 A HN 0.793 nan 8.150 nan 0.000 0.509 197 Y N 0.727 121.053 120.300 0.043 0.000 2.462 197 Y HA 0.524 5.074 4.550 0.001 0.000 0.346 197 Y C 0.476 176.411 175.900 0.059 0.000 0.976 197 Y CA -0.650 57.483 58.100 0.055 0.000 1.044 197 Y CB 1.991 40.496 38.460 0.074 0.000 1.230 197 Y HN 0.681 nan 8.280 nan 0.000 0.455 198 R N 1.124 121.756 120.500 0.220 0.000 2.265 198 R HA 0.460 4.801 4.340 0.001 0.000 0.314 198 R C -0.737 175.667 176.300 0.175 0.000 1.053 198 R CA -0.385 55.805 56.100 0.150 0.000 0.931 198 R CB 0.863 31.226 30.300 0.105 0.000 1.024 198 R HN 0.557 nan 8.270 nan 0.000 0.457 199 T N 1.122 115.765 114.554 0.148 0.000 2.837 199 T HA 0.230 4.581 4.350 0.001 0.000 0.285 199 T C -0.264 174.494 174.700 0.097 0.000 0.984 199 T CA -0.290 61.898 62.100 0.147 0.000 1.049 199 T CB 1.339 70.301 68.868 0.156 0.000 0.947 199 T HN 0.380 nan 8.240 nan 0.000 0.472 200 S N 3.063 118.816 115.700 0.088 0.000 2.652 200 S HA 0.272 4.743 4.470 0.001 0.000 0.252 200 S C -0.643 173.989 174.600 0.054 0.000 1.219 200 S CA -0.683 57.554 58.200 0.062 0.000 1.151 200 S CB 0.543 63.781 63.200 0.064 0.000 1.080 200 S HN 0.735 nan 8.310 nan 0.000 0.481 201 Q N 3.665 123.484 119.800 0.031 0.000 2.293 201 Q HA 0.487 4.827 4.340 0.001 0.000 0.251 201 Q C -0.365 175.670 176.000 0.060 0.000 0.930 201 Q CA -0.050 55.776 55.803 0.038 0.000 0.893 201 Q CB 0.541 29.267 28.738 -0.019 0.000 1.215 201 Q HN 0.771 nan 8.270 nan 0.000 0.425 202 K N 1.381 121.834 120.400 0.090 0.000 2.580 202 K HA 0.436 4.757 4.320 0.001 0.000 0.288 202 K C -1.403 175.254 176.600 0.095 0.000 1.041 202 K CA -0.980 55.357 56.287 0.083 0.000 0.855 202 K CB 1.121 33.658 32.500 0.062 0.000 1.543 202 K HN 0.464 nan 8.250 nan 0.000 0.388 203 E N 0.891 121.120 120.200 0.049 0.000 2.216 203 E HA 0.424 4.775 4.350 0.001 0.000 0.260 203 E C -1.062 175.530 176.600 -0.012 0.000 0.880 203 E CA -1.005 55.382 56.400 -0.023 0.000 0.765 203 E CB 1.798 31.444 29.700 -0.090 0.000 1.174 203 E HN 0.292 nan 8.360 nan 0.000 0.417 204 R N 1.423 121.913 120.500 -0.017 0.000 2.739 204 R HA 0.380 4.721 4.340 0.001 0.000 0.271 204 R C -0.933 175.367 176.300 -0.000 0.000 1.010 204 R CA -1.033 55.088 56.100 0.035 0.000 0.897 204 R CB 1.092 31.441 30.300 0.081 0.000 1.236 204 R HN 0.558 nan 8.270 nan 0.000 0.466 205 H N 1.027 120.095 119.070 -0.003 0.000 2.629 205 H HA 0.416 4.973 4.556 0.002 0.000 0.357 205 H C 0.449 175.764 175.328 -0.021 0.000 1.121 205 H CA 0.067 56.106 56.048 -0.014 0.000 1.406 205 H CB 0.750 30.500 29.762 -0.020 0.000 1.456 205 H HN 0.432 nan 8.280 nan 0.000 0.579 206 I N -0.121 120.480 120.570 0.051 0.000 2.846 206 I HA 0.575 4.746 4.170 0.001 0.000 0.307 206 I C -0.934 175.086 176.117 -0.161 0.000 1.053 206 I CA -1.022 60.226 61.300 -0.085 0.000 1.050 206 I CB 2.134 40.094 38.000 -0.067 0.000 1.239 206 I HN 0.366 nan 8.210 nan 0.000 0.439 207 I N 4.827 125.189 120.570 -0.348 0.000 2.436 207 I HA 0.560 4.730 4.170 0.001 0.000 0.289 207 I C -0.549 175.327 176.117 -0.402 0.000 1.010 207 I CA -0.971 60.169 61.300 -0.267 0.000 1.098 207 I CB 2.050 39.930 38.000 -0.200 0.000 1.266 207 I HN 0.560 nan 8.210 nan 0.000 0.434 208 V N 2.451 122.236 119.914 -0.215 0.000 2.962 208 V HA 0.934 5.055 4.120 0.001 0.000 0.313 208 V C -0.218 175.869 176.094 -0.012 0.000 1.099 208 V CA -0.750 61.445 62.300 -0.175 0.000 0.971 208 V CB 1.719 33.462 31.823 -0.134 0.000 1.028 208 V HN 0.764 nan 8.190 nan 0.000 0.430 209 A N 1.890 124.738 122.820 0.048 0.000 2.301 209 A HA 0.804 5.125 4.320 0.001 0.000 0.312 209 A C -0.089 177.482 177.584 -0.021 0.000 1.182 209 A CA -0.321 51.758 52.037 0.071 0.000 0.826 209 A CB 0.565 19.631 19.000 0.109 0.000 1.134 209 A HN 1.188 nan 8.150 nan 0.000 0.501 210 c N 1.081 119.617 118.600 -0.106 0.000 2.667 210 c HA 0.961 5.532 4.570 0.001 0.000 0.323 210 c C -0.080 173.691 174.090 -0.531 0.000 1.214 210 c CA -0.453 55.586 56.329 -0.484 0.000 1.721 210 c CB 1.631 43.518 42.510 -1.038 0.000 2.275 210 c HN 0.976 nan 8.230 nan 0.000 0.491 211 E N 0.014 119.911 120.200 -0.506 0.000 2.396 211 E HA 0.526 4.876 4.350 0.001 0.000 0.280 211 E C -0.434 176.159 176.600 -0.012 0.000 1.065 211 E CA 0.672 56.989 56.400 -0.138 0.000 0.831 211 E CB 1.941 31.623 29.700 -0.029 0.000 1.272 211 E HN 1.511 nan 8.360 nan 0.000 0.443 212 G N 1.033 109.929 108.800 0.159 0.000 2.566 212 G HA2 -0.013 3.948 3.960 0.001 0.000 0.599 212 G HA3 -0.013 3.948 3.960 0.001 0.000 0.599 212 G C -1.113 173.905 174.900 0.197 0.000 1.292 212 G CA -0.070 45.112 45.100 0.138 0.000 0.922 212 G HN 0.729 nan 8.290 nan 0.000 0.514 213 S N 1.263 117.039 115.700 0.127 0.000 2.673 213 S HA 0.647 5.118 4.470 0.001 0.000 0.256 213 S C -1.479 173.174 174.600 0.089 0.000 1.141 213 S CA -0.107 58.164 58.200 0.119 0.000 1.109 213 S CB 0.679 63.928 63.200 0.083 0.000 1.101 213 S HN 0.966 nan 8.310 nan 0.000 0.471 214 P HA 0.124 nan 4.420 nan 0.000 0.269 214 P C -1.084 176.333 177.300 0.195 0.000 1.215 214 P CA -0.327 62.864 63.100 0.153 0.000 0.780 214 P CB 0.267 32.046 31.700 0.132 0.000 0.898 215 Y N 2.488 122.838 120.300 0.083 0.000 2.624 215 Y HA 0.303 4.853 4.550 0.001 0.000 0.354 215 Y C 0.358 176.184 175.900 -0.123 0.000 1.051 215 Y CA -0.347 57.738 58.100 -0.025 0.000 1.377 215 Y CB -0.346 38.084 38.460 -0.049 0.000 1.168 215 Y HN 0.247 nan 8.280 nan 0.000 0.525 216 V N 3.834 123.613 119.914 -0.224 0.000 3.155 216 V HA 0.768 4.889 4.120 0.001 0.000 0.313 216 V C -2.928 172.998 176.094 -0.281 0.000 1.162 216 V CA -3.433 58.733 62.300 -0.222 0.000 1.048 216 V CB 1.990 33.771 31.823 -0.070 0.000 1.092 216 V HN 0.429 nan 8.190 nan 0.000 0.447 217 P HA 0.333 nan 4.420 nan 0.000 0.271 217 P C 0.376 177.634 177.300 -0.070 0.000 1.220 217 P CA 0.243 63.263 63.100 -0.133 0.000 0.768 217 P CB 1.056 32.711 31.700 -0.076 0.000 0.848 218 V N -0.424 119.467 119.914 -0.039 0.000 3.485 218 V HA 0.312 4.433 4.120 0.001 0.000 0.280 218 V C 0.197 176.351 176.094 0.099 0.000 1.495 218 V CA 0.420 62.727 62.300 0.011 0.000 1.018 218 V CB -0.455 31.363 31.823 -0.009 0.000 0.818 218 V HN 0.590 nan 8.190 nan 0.000 0.436 219 H N -0.213 118.842 119.070 -0.025 0.000 3.026 219 H HA 0.402 4.958 4.556 0.001 0.000 0.352 219 H C -2.250 173.094 175.328 0.026 0.000 1.090 219 H CA -0.594 55.458 56.048 0.006 0.000 1.268 219 H CB 2.396 32.149 29.762 -0.016 0.000 1.816 219 H HN 0.214 nan 8.280 nan 0.000 0.518 220 F N 5.241 124.861 119.950 -0.551 0.000 2.375 220 F HA 0.130 4.658 4.527 0.002 0.000 0.362 220 F C 0.829 176.201 175.800 -0.714 0.000 1.129 220 F CA -0.222 57.509 58.000 -0.448 0.000 1.154 220 F CB 0.626 39.443 39.000 -0.304 0.000 1.205 220 F HN 0.680 nan 8.300 nan 0.000 0.513 221 D N 3.828 123.799 120.400 -0.715 0.000 2.137 221 D HA 0.282 4.922 4.640 0.001 0.000 0.202 221 D C -0.064 176.083 176.300 -0.256 0.000 0.970 221 D CA 1.464 55.254 54.000 -0.350 0.000 0.837 221 D CB 0.355 41.091 40.800 -0.107 0.000 0.981 221 D HN 0.624 nan 8.370 nan 0.000 0.475 222 A N -1.357 121.159 122.820 -0.506 0.000 2.489 222 A HA 0.507 4.828 4.320 0.001 0.000 0.293 222 A C -1.165 176.275 177.584 -0.240 0.000 1.004 222 A CA -0.291 51.633 52.037 -0.189 0.000 0.626 222 A CB 0.317 19.277 19.000 -0.065 0.000 1.345 222 A HN 0.149 nan 8.150 nan 0.000 0.447 223 S N -0.130 115.608 115.700 0.064 0.000 2.549 223 S HA 0.708 5.179 4.470 0.001 0.000 0.297 223 S C -0.354 174.276 174.600 0.049 0.000 1.115 223 S CA -0.640 57.620 58.200 0.101 0.000 1.059 223 S CB 1.434 64.758 63.200 0.207 0.000 1.046 223 S HN 1.475 nan 8.310 nan 0.000 0.506 224 V N 3.008 122.952 119.914 0.052 0.000 2.408 224 V HA 0.441 4.561 4.120 0.001 0.000 0.267 224 V C 0.288 176.409 176.094 0.045 0.000 1.047 224 V CA 0.044 62.363 62.300 0.033 0.000 0.937 224 V CB -1.066 30.766 31.823 0.014 0.000 0.999 224 V HN 1.125 nan 8.190 nan 0.000 0.472 225 E N 2.470 122.688 120.200 0.030 0.000 8.959 225 E HA 0.101 4.451 4.350 0.001 0.000 0.409 225 E C -0.150 176.475 176.600 0.042 0.000 1.446 225 E CA 0.784 57.203 56.400 0.031 0.000 2.542 225 E CB -0.701 29.016 29.700 0.029 0.000 1.118 225 E HN 1.134 nan 8.360 nan 0.000 0.379 226 D N 0.000 120.423 120.400 0.038 0.000 6.856 226 D HA 0.000 4.641 4.640 0.001 0.000 0.175 226 D CA 0.000 nan 54.000 nan 0.000 0.868 226 D CB 0.000 nan 40.800 nan 0.000 0.688 226 D HN 0.000 nan 8.370 nan 0.000 0.683