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_A 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 0.000 176.606 176.600 0.011 0.000 0.988 101 K CA 0.000 56.292 56.287 0.008 0.000 0.838 101 K CB 0.000 32.504 32.500 0.006 0.000 1.064 102 E N 3.564 123.770 120.200 0.011 0.000 2.351 102 E HA 0.086 4.435 4.350 -0.001 0.000 0.266 102 E C -0.220 176.393 176.600 0.022 0.000 1.031 102 E CA -0.065 56.344 56.400 0.015 0.000 0.911 102 E CB 0.706 30.413 29.700 0.013 0.000 0.986 102 E HN 0.333 nan 8.360 nan 0.000 0.446 103 S N 3.239 118.954 115.700 0.025 0.000 2.589 103 S HA 0.156 4.626 4.470 -0.001 0.000 0.265 103 S C 1.134 175.761 174.600 0.044 0.000 1.342 103 S CA -0.141 58.076 58.200 0.030 0.000 1.005 103 S CB 1.608 64.825 63.200 0.028 0.000 0.909 103 S HN 0.630 nan 8.310 nan 0.000 0.555 104 A N 1.896 124.745 122.820 0.047 0.000 1.930 104 A HA 0.214 4.533 4.320 -0.001 0.000 0.217 104 A C 2.381 180.029 177.584 0.107 0.000 1.175 104 A CA 1.510 53.590 52.037 0.072 0.000 0.627 104 A CB -1.595 17.440 19.000 0.058 0.000 0.815 104 A HN 1.320 nan 8.150 nan 0.000 0.443 105 A N 0.015 122.881 122.820 0.077 0.000 1.902 105 A HA 0.146 4.466 4.320 -0.001 0.000 0.217 105 A C 2.495 180.164 177.584 0.142 0.000 1.181 105 A CA 2.081 54.172 52.037 0.090 0.000 0.623 105 A CB -0.986 18.038 19.000 0.040 0.000 0.818 105 A HN 1.027 nan 8.150 nan 0.000 0.443 106 A N -0.301 122.576 122.820 0.095 0.000 1.930 106 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 106 A C 2.117 179.749 177.584 0.079 0.000 1.175 106 A CA 1.969 54.054 52.037 0.079 0.000 0.627 106 A CB -0.422 18.606 19.000 0.046 0.000 0.815 106 A HN 0.573 nan 8.150 nan 0.000 0.443 107 K N -1.394 119.056 120.400 0.083 0.000 2.057 107 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 107 K C 1.771 178.408 176.600 0.062 0.000 1.049 107 K CA 1.575 57.893 56.287 0.052 0.000 0.931 107 K CB -0.351 32.182 32.500 0.056 0.000 0.714 107 K HN 0.393 nan 8.250 nan 0.000 0.440 108 F N 2.168 122.142 119.950 0.040 0.000 2.102 108 F HA -0.176 4.351 4.527 -0.001 0.000 0.298 108 F C 1.812 177.655 175.800 0.073 0.000 1.105 108 F CA 1.805 59.874 58.000 0.115 0.000 1.239 108 F CB -0.012 39.060 39.000 0.120 0.000 0.991 108 F HN 0.137 nan 8.300 nan 0.000 0.474 109 E N -0.039 120.285 120.200 0.207 0.000 2.051 109 E HA -0.277 4.073 4.350 -0.001 0.000 0.192 109 E C 2.326 178.892 176.600 -0.057 0.000 0.991 109 E CA 1.325 57.781 56.400 0.093 0.000 0.799 109 E CB -0.341 29.436 29.700 0.129 0.000 0.748 109 E HN 0.416 nan 8.360 nan 0.000 0.449 110 R N 1.044 121.507 120.500 -0.063 0.000 2.073 110 R HA -0.182 4.158 4.340 -0.001 0.000 0.234 110 R C 2.180 178.364 176.300 -0.195 0.000 1.134 110 R CA 1.659 57.701 56.100 -0.098 0.000 0.952 110 R CB 0.034 30.292 30.300 -0.071 0.000 0.850 110 R HN 0.188 nan 8.270 nan 0.000 0.433 111 Q N -1.389 118.209 119.800 -0.335 0.000 2.137 111 Q HA -0.080 4.260 4.340 -0.001 0.000 0.198 111 Q C 1.231 176.793 176.000 -0.730 0.000 0.960 111 Q CA 0.953 56.408 55.803 -0.580 0.000 0.847 111 Q CB 0.345 28.574 28.738 -0.849 0.000 0.915 111 Q HN 0.597 nan 8.270 nan 0.000 0.448 112 H N -1.905 116.927 119.070 -0.396 0.000 2.827 112 H HA 0.249 4.805 4.556 -0.000 0.000 0.269 112 H C 0.134 175.282 175.328 -0.300 0.000 1.031 112 H CA 0.083 55.870 56.048 -0.435 0.000 1.202 112 H CB 0.802 30.083 29.762 -0.801 0.000 1.511 112 H HN 0.110 nan 8.280 nan 0.000 0.517 113 M N 1.241 120.756 119.600 -0.142 0.000 2.238 113 M HA 0.225 4.705 4.480 -0.001 0.000 0.350 113 M C -0.515 175.770 176.300 -0.024 0.000 1.138 113 M CA -0.187 55.092 55.300 -0.034 0.000 1.040 113 M CB 1.778 34.394 32.600 0.027 0.000 1.639 113 M HN -0.036 nan 8.290 nan 0.000 0.451 114 D N 0.885 121.284 120.400 -0.001 0.000 2.934 114 D HA 0.266 4.906 4.640 -0.001 0.000 0.249 114 D C 0.255 176.563 176.300 0.013 0.000 1.293 114 D CA 0.037 54.037 54.000 -0.000 0.000 0.812 114 D CB 0.701 41.495 40.800 -0.009 0.000 1.439 114 D HN 0.443 nan 8.370 nan 0.000 0.555 115 S N -0.113 115.600 115.700 0.021 0.000 2.382 115 S HA -0.024 4.445 4.470 -0.001 0.000 0.228 115 S C 1.769 176.382 174.600 0.022 0.000 1.027 115 S CA 1.176 59.392 58.200 0.027 0.000 0.991 115 S CB 0.212 63.431 63.200 0.032 0.000 0.823 115 S HN 0.518 nan 8.310 nan 0.000 0.469 116 G N 0.631 109.441 108.800 0.017 0.000 3.434 116 G HA2 0.354 4.314 3.960 -0.001 0.000 0.258 116 G HA3 0.354 4.314 3.960 -0.001 0.000 0.258 116 G C -0.064 174.845 174.900 0.015 0.000 1.128 116 G CA -0.268 44.842 45.100 0.016 0.000 0.792 116 G HN 0.352 nan 8.290 nan 0.000 0.539 117 N N -0.386 118.322 118.700 0.013 0.000 2.591 117 N HA 0.566 5.306 4.740 -0.001 0.000 0.263 117 N C -0.845 174.671 175.510 0.010 0.000 1.308 117 N CA 0.002 53.059 53.050 0.011 0.000 0.837 117 N CB 1.991 40.482 38.487 0.007 0.000 1.548 117 N HN 0.149 nan 8.380 nan 0.000 0.493 118 S N 0.429 116.135 115.700 0.010 0.000 2.611 118 S HA 0.538 5.007 4.470 -0.001 0.000 0.268 118 S C -2.534 172.068 174.600 0.004 0.000 1.156 118 S CA -0.849 57.355 58.200 0.007 0.000 0.817 118 S CB 1.573 64.780 63.200 0.012 0.000 1.122 118 S HN 0.298 nan 8.310 nan 0.000 0.466 119 P HA -0.056 nan 4.420 nan 0.000 0.215 119 P C 1.473 178.772 177.300 -0.002 0.000 1.157 119 P CA 1.802 64.895 63.100 -0.011 0.000 0.874 119 P CB -0.076 31.608 31.700 -0.027 0.000 0.790 120 S N -0.359 115.342 115.700 0.003 0.000 2.355 120 S HA -0.145 4.325 4.470 -0.001 0.000 0.222 120 S C 2.110 176.733 174.600 0.038 0.000 1.031 120 S CA 1.771 59.982 58.200 0.019 0.000 0.993 120 S CB -1.126 62.088 63.200 0.024 0.000 0.859 120 S HN 0.320 nan 8.310 nan 0.000 0.453 121 S N 1.817 117.537 115.700 0.033 0.000 2.419 121 S HA -0.073 4.397 4.470 -0.001 0.000 0.233 121 S C 1.604 176.226 174.600 0.036 0.000 1.016 121 S CA 1.299 59.522 58.200 0.038 0.000 0.974 121 S CB -0.428 62.790 63.200 0.030 0.000 0.786 121 S HN 0.536 nan 8.310 nan 0.000 0.492 122 S N 0.146 115.863 115.700 0.029 0.000 2.572 122 S HA 0.358 4.828 4.470 -0.001 0.000 0.228 122 S C 0.389 175.009 174.600 0.033 0.000 0.963 122 S CA -0.279 57.936 58.200 0.026 0.000 0.939 122 S CB -0.060 63.149 63.200 0.015 0.000 0.804 122 S HN 0.384 nan 8.310 nan 0.000 0.480 123 S N 2.077 117.805 115.700 0.047 0.000 2.537 123 S HA 0.412 4.881 4.470 -0.001 0.000 0.275 123 S C 0.998 175.652 174.600 0.089 0.000 1.272 123 S CA -0.044 58.196 58.200 0.065 0.000 1.050 123 S CB 1.008 64.251 63.200 0.072 0.000 0.961 123 S HN 0.531 nan 8.310 nan 0.000 0.496 124 T N 2.573 117.176 114.554 0.082 0.000 3.145 124 T HA 0.101 4.450 4.350 -0.001 0.000 0.255 124 T C 1.190 175.928 174.700 0.064 0.000 1.039 124 T CA -0.190 61.951 62.100 0.069 0.000 0.928 124 T CB -0.499 68.389 68.868 0.034 0.000 1.029 124 T HN 0.710 nan 8.240 nan 0.000 0.554 125 Y N 1.435 121.724 120.300 -0.018 0.000 2.081 125 Y HA -0.230 4.319 4.550 -0.000 0.000 0.280 125 Y C 2.442 178.303 175.900 -0.065 0.000 1.163 125 Y CA 1.498 59.563 58.100 -0.059 0.000 1.135 125 Y CB -0.840 37.579 38.460 -0.069 0.000 0.970 125 Y HN 0.379 nan 8.280 nan 0.000 0.498 126 c N 0.765 119.396 118.600 0.053 0.000 2.446 126 c HA -0.170 4.400 4.570 -0.001 0.000 0.277 126 c C 2.496 176.541 174.090 -0.074 0.000 1.275 126 c CA 1.215 57.517 56.329 -0.045 0.000 1.727 126 c CB -1.412 41.164 42.510 0.110 0.000 2.010 126 c HN 0.640 nan 8.230 nan 0.000 0.486 127 N N 0.789 119.537 118.700 0.080 0.000 2.094 127 N HA -0.161 4.578 4.740 -0.001 0.000 0.191 127 N C 1.791 177.313 175.510 0.021 0.000 1.023 127 N CA 1.445 54.582 53.050 0.146 0.000 0.857 127 N CB -0.472 38.085 38.487 0.115 0.000 1.013 127 N HN 0.673 nan 8.380 nan 0.000 0.426 128 Q N -0.690 119.058 119.800 -0.087 0.000 2.062 128 Q HA 0.115 4.455 4.340 -0.001 0.000 0.196 128 Q C 1.851 177.726 176.000 -0.207 0.000 0.967 128 Q CA 0.736 56.459 55.803 -0.133 0.000 0.832 128 Q CB 0.031 28.678 28.738 -0.152 0.000 0.899 128 Q HN 0.281 nan 8.270 nan 0.000 0.442 129 M N -0.126 119.237 119.600 -0.395 0.000 2.200 129 M HA -0.060 4.420 4.480 -0.001 0.000 0.265 129 M C 2.015 178.222 176.300 -0.154 0.000 1.066 129 M CA 1.167 56.197 55.300 -0.450 0.000 1.127 129 M CB -0.589 31.376 32.600 -1.058 0.000 1.379 129 M HN 0.278 nan 8.290 nan 0.000 0.420 130 M N -0.704 118.831 119.600 -0.108 0.000 2.213 130 M HA -0.161 4.319 4.480 -0.001 0.000 0.263 130 M C 2.171 178.484 176.300 0.022 0.000 1.062 130 M CA 1.479 56.754 55.300 -0.042 0.000 1.105 130 M CB -1.198 31.207 32.600 -0.326 0.000 1.385 130 M HN 0.307 nan 8.290 nan 0.000 0.417 131 R N -0.009 120.500 120.500 0.015 0.000 2.066 131 R HA -0.062 4.278 4.340 -0.001 0.000 0.224 131 R C 2.346 178.651 176.300 0.009 0.000 1.122 131 R CA 1.050 57.171 56.100 0.034 0.000 0.974 131 R CB -0.076 30.241 30.300 0.027 0.000 0.871 131 R HN 0.168 nan 8.270 nan 0.000 0.435 132 R N -0.093 120.389 120.500 -0.030 0.000 2.120 132 R HA -0.006 4.334 4.340 -0.001 0.000 0.234 132 R C 1.188 177.482 176.300 -0.009 0.000 1.123 132 R CA 1.161 57.239 56.100 -0.036 0.000 0.975 132 R CB 0.179 30.429 30.300 -0.083 0.000 0.866 132 R HN 0.048 nan 8.270 nan 0.000 0.446 133 R N 0.416 120.926 120.500 0.017 0.000 2.356 133 R HA 0.124 4.464 4.340 -0.001 0.000 0.234 133 R C 0.003 176.334 176.300 0.052 0.000 0.929 133 R CA -0.076 56.059 56.100 0.058 0.000 1.084 133 R CB -0.403 29.989 30.300 0.153 0.000 1.105 133 R HN 0.274 nan 8.270 nan 0.000 0.515 134 N N 0.210 118.936 118.700 0.043 0.000 2.815 134 N HA -0.170 4.570 4.740 -0.001 0.000 0.249 134 N C -0.006 175.536 175.510 0.054 0.000 1.114 134 N CA 0.806 53.884 53.050 0.047 0.000 0.717 134 N CB -0.938 37.571 38.487 0.037 0.000 1.074 134 N HN 0.296 nan 8.380 nan 0.000 0.555 135 M N -0.444 119.193 119.600 0.061 0.000 2.475 135 M HA 0.078 4.558 4.480 -0.001 0.000 0.283 135 M C 0.997 177.371 176.300 0.123 0.000 1.165 135 M CA 0.462 55.799 55.300 0.062 0.000 0.976 135 M CB 0.397 33.005 32.600 0.014 0.000 1.428 135 M HN 0.188 nan 8.290 nan 0.000 0.495 136 T N -3.360 111.283 114.554 0.149 0.000 3.288 136 T HA 0.283 4.632 4.350 -0.001 0.000 0.293 136 T C 0.123 174.986 174.700 0.273 0.000 1.008 136 T CA -0.531 61.704 62.100 0.225 0.000 0.929 136 T CB 0.311 69.312 68.868 0.222 0.000 1.152 136 T HN 0.018 nan 8.240 nan 0.000 0.517 137 Q N 0.934 120.851 119.800 0.194 0.000 2.257 137 Q HA 0.563 4.903 4.340 -0.001 0.000 0.255 137 Q C 1.326 177.406 176.000 0.133 0.000 0.920 137 Q CA 0.790 56.714 55.803 0.201 0.000 0.927 137 Q CB 1.262 30.067 28.738 0.111 0.000 1.229 137 Q HN 0.567 nan 8.270 nan 0.000 0.433 138 G N 3.476 112.356 108.800 0.132 0.000 2.990 138 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.225 138 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.225 138 G C 0.189 174.618 174.900 -0.786 0.000 1.304 138 G CA 0.708 45.675 45.100 -0.221 0.000 0.816 138 G HN 0.688 nan 8.290 nan 0.000 0.528 139 R N -1.386 118.857 120.500 -0.429 0.000 2.734 139 R HA 0.637 4.977 4.340 -0.001 0.000 0.271 139 R C -0.996 175.315 176.300 0.018 0.000 1.021 139 R CA -0.394 55.479 56.100 -0.379 0.000 0.893 139 R CB 0.419 30.583 30.300 -0.227 0.000 1.244 139 R HN 0.365 nan 8.270 nan 0.000 0.464 140 c N 1.972 120.634 118.600 0.103 0.000 2.349 140 c HA 0.290 4.860 4.570 -0.001 0.000 0.348 140 c C 0.407 174.593 174.090 0.161 0.000 1.223 140 c CA -0.390 56.049 56.329 0.183 0.000 1.746 140 c CB -0.306 42.268 42.510 0.106 0.000 2.360 140 c HN 0.758 nan 8.230 nan 0.000 0.533 141 K N 4.779 125.297 120.400 0.197 0.000 2.466 141 K HA -0.002 4.318 4.320 -0.001 0.000 0.278 141 K C -1.490 175.247 176.600 0.228 0.000 1.048 141 K CA -0.532 55.842 56.287 0.145 0.000 1.088 141 K CB 0.693 33.246 32.500 0.089 0.000 0.884 141 K HN 0.364 nan 8.250 nan 0.000 0.478 142 P HA -0.144 nan 4.420 nan 0.000 0.215 142 P C -0.506 176.904 177.300 0.184 0.000 1.157 142 P CA 0.738 63.921 63.100 0.140 0.000 0.868 142 P CB 0.282 32.023 31.700 0.068 0.000 0.788 143 V N -1.529 118.452 119.914 0.112 0.000 2.971 143 V HA 0.564 4.683 4.120 -0.001 0.000 0.309 143 V C -0.743 175.333 176.094 -0.030 0.000 1.130 143 V CA -0.624 61.716 62.300 0.067 0.000 0.964 143 V CB 2.100 33.952 31.823 0.049 0.000 1.029 143 V HN -0.028 nan 8.190 nan 0.000 0.427 144 N N 0.385 119.017 118.700 -0.114 0.000 2.598 144 N HA 0.653 5.393 4.740 -0.001 0.000 0.263 144 N C -1.469 173.811 175.510 -0.382 0.000 1.254 144 N CA -0.267 52.610 53.050 -0.288 0.000 0.863 144 N CB 2.571 40.817 38.487 -0.402 0.000 1.586 144 N HN 0.690 nan 8.380 nan 0.000 0.491 145 T N 1.795 115.974 114.554 -0.625 0.000 2.848 145 T HA 0.550 4.900 4.350 -0.001 0.000 0.285 145 T C -1.234 172.978 174.700 -0.812 0.000 0.995 145 T CA -0.218 61.470 62.100 -0.687 0.000 0.970 145 T CB 0.292 68.517 68.868 -1.072 0.000 0.976 145 T HN 0.256 nan 8.240 nan 0.000 0.441 146 F N 1.541 121.293 119.950 -0.329 0.000 2.458 146 F HA 0.652 5.179 4.527 -0.001 0.000 0.330 146 F C 0.045 175.558 175.800 -0.478 0.000 1.082 146 F CA -0.940 56.884 58.000 -0.294 0.000 0.995 146 F CB 1.538 40.500 39.000 -0.063 0.000 1.170 146 F HN 0.175 nan 8.300 nan 0.000 0.478 147 V N 3.128 122.918 119.914 -0.207 0.000 2.459 147 V HA 0.240 4.360 4.120 -0.001 0.000 0.295 147 V C 0.162 176.103 176.094 -0.255 0.000 1.029 147 V CA -0.675 61.487 62.300 -0.231 0.000 0.874 147 V CB 1.388 33.199 31.823 -0.021 0.000 0.985 147 V HN 0.744 nan 8.190 nan 0.000 0.438 148 H N 1.312 120.447 119.070 0.109 0.000 2.586 148 H HA 0.282 4.837 4.556 -0.001 0.000 0.273 148 H C 0.523 175.899 175.328 0.080 0.000 0.997 148 H CA -0.187 55.907 56.048 0.077 0.000 1.177 148 H CB 0.568 30.347 29.762 0.029 0.000 1.471 148 H HN 0.591 nan 8.280 nan 0.000 0.538 149 E N 1.840 122.132 120.200 0.154 0.000 2.374 149 E HA 0.181 4.530 4.350 -0.001 0.000 0.260 149 E C -2.076 174.578 176.600 0.090 0.000 1.101 149 E CA -1.828 54.645 56.400 0.121 0.000 0.907 149 E CB 0.253 30.006 29.700 0.088 0.000 1.014 149 E HN 0.111 nan 8.360 nan 0.000 0.427 150 P HA -0.050 nan 4.420 nan 0.000 0.267 150 P C 0.905 178.238 177.300 0.055 0.000 1.200 150 P CA -0.203 62.933 63.100 0.059 0.000 0.772 150 P CB 0.465 32.195 31.700 0.050 0.000 0.855 151 L N 4.708 125.961 121.223 0.050 0.000 2.043 151 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 151 L C 2.070 178.966 176.870 0.043 0.000 1.075 151 L CA 1.857 56.724 54.840 0.045 0.000 0.752 151 L CB -1.097 40.985 42.059 0.039 0.000 0.891 151 L HN 0.231 nan 8.230 nan 0.000 0.432 152 V N -0.309 119.632 119.914 0.044 0.000 2.490 152 V HA -0.268 3.851 4.120 -0.001 0.000 0.250 152 V C 2.042 178.169 176.094 0.055 0.000 1.061 152 V CA 2.267 64.597 62.300 0.050 0.000 1.064 152 V CB -0.574 31.277 31.823 0.046 0.000 0.670 152 V HN 0.577 nan 8.190 nan 0.000 0.461 153 D N -0.501 119.928 120.400 0.049 0.000 2.183 153 D HA -0.087 4.553 4.640 -0.001 0.000 0.203 153 D C 2.124 178.450 176.300 0.043 0.000 0.969 153 D CA 1.461 55.489 54.000 0.048 0.000 0.842 153 D CB 0.007 40.833 40.800 0.044 0.000 0.957 153 D HN 0.449 nan 8.370 nan 0.000 0.484 154 V N 1.076 121.014 119.914 0.040 0.000 2.379 154 V HA -0.195 3.924 4.120 -0.001 0.000 0.245 154 V C 2.473 178.570 176.094 0.005 0.000 1.044 154 V CA 1.316 63.634 62.300 0.031 0.000 1.036 154 V CB -0.487 31.362 31.823 0.043 0.000 0.664 154 V HN 0.128 nan 8.190 nan 0.000 0.453 155 Q N 0.170 119.977 119.800 0.012 0.000 2.124 155 Q HA -0.209 4.131 4.340 -0.001 0.000 0.202 155 Q C 2.130 178.131 176.000 0.002 0.000 0.977 155 Q CA 1.547 57.344 55.803 -0.009 0.000 0.850 155 Q CB -0.292 28.466 28.738 0.034 0.000 0.901 155 Q HN 0.592 nan 8.270 nan 0.000 0.429 156 N N 0.159 118.911 118.700 0.085 0.000 2.348 156 N HA -0.115 4.625 4.740 -0.001 0.000 0.185 156 N C 1.671 177.232 175.510 0.086 0.000 1.019 156 N CA 0.723 53.883 53.050 0.184 0.000 0.880 156 N CB -0.173 38.401 38.487 0.147 0.000 0.965 156 N HN 0.072 nan 8.380 nan 0.000 0.437 157 V N 0.416 120.323 119.914 -0.012 0.000 2.568 157 V HA -0.252 3.868 4.120 -0.001 0.000 0.253 157 V C 2.195 178.175 176.094 -0.191 0.000 1.072 157 V CA 1.040 63.318 62.300 -0.037 0.000 1.084 157 V CB -0.786 31.027 31.823 -0.017 0.000 0.676 157 V HN 0.378 nan 8.190 nan 0.000 0.469 158 c N -0.330 117.990 118.600 -0.467 0.000 2.430 158 c HA -0.062 4.508 4.570 -0.001 0.000 0.288 158 c C 1.754 175.115 174.090 -1.214 0.000 1.448 158 c CA 0.547 56.263 56.329 -1.020 0.000 1.784 158 c CB -1.685 40.134 42.510 -1.152 0.000 1.776 158 c HN 0.593 nan 8.230 nan 0.000 0.547 159 F N -0.253 119.557 119.950 -0.233 0.000 2.698 159 F HA 0.247 4.773 4.527 -0.001 0.000 0.304 159 F C 1.350 177.134 175.800 -0.026 0.000 1.108 159 F CA -0.266 57.661 58.000 -0.122 0.000 1.263 159 F CB -0.471 38.497 39.000 -0.053 0.000 1.013 159 F HN 0.257 nan 8.300 nan 0.000 0.532 160 Q N 0.021 119.884 119.800 0.105 0.000 3.042 160 Q HA 0.181 4.521 4.340 -0.001 0.000 0.201 160 Q C 0.077 176.207 176.000 0.218 0.000 1.156 160 Q CA -0.831 55.063 55.803 0.153 0.000 0.440 160 Q CB 0.257 29.067 28.738 0.121 0.000 5.406 160 Q HN 0.161 nan 8.270 nan 0.000 0.316 161 E N 1.908 122.218 120.200 0.183 0.000 2.220 161 E HA -0.010 4.339 4.350 -0.001 0.000 0.272 161 E C -0.927 175.773 176.600 0.166 0.000 1.099 161 E CA 0.021 56.514 56.400 0.155 0.000 0.907 161 E CB 0.432 30.181 29.700 0.081 0.000 1.022 161 E HN 0.149 nan 8.360 nan 0.000 0.428 162 K N 4.360 124.847 120.400 0.144 0.000 2.383 162 K HA 0.148 4.467 4.320 -0.001 0.000 0.286 162 K C -0.523 175.987 176.600 -0.150 0.000 1.051 162 K CA -0.414 55.803 56.287 -0.117 0.000 0.974 162 K CB 0.533 33.011 32.500 -0.037 0.000 0.968 162 K HN 0.405 nan 8.250 nan 0.000 0.475 163 V N 0.161 119.926 119.914 -0.247 0.000 3.160 163 V HA 0.461 4.581 4.120 -0.001 0.000 0.310 163 V C -0.400 175.585 176.094 -0.182 0.000 1.181 163 V CA -1.051 61.153 62.300 -0.160 0.000 1.047 163 V CB 1.720 33.473 31.823 -0.116 0.000 1.068 163 V HN 0.659 nan 8.190 nan 0.000 0.441 164 T N 1.528 116.007 114.554 -0.125 0.000 2.851 164 T HA 0.307 4.656 4.350 -0.001 0.000 0.298 164 T C 0.266 174.899 174.700 -0.112 0.000 0.977 164 T CA 0.004 62.037 62.100 -0.111 0.000 1.126 164 T CB 0.277 69.098 68.868 -0.078 0.000 0.916 164 T HN 0.972 nan 8.240 nan 0.000 0.529 165 c N 4.030 122.561 118.600 -0.114 0.000 2.702 165 c HA 0.098 4.668 4.570 -0.001 0.000 0.411 165 c C 2.029 176.066 174.090 -0.088 0.000 1.286 165 c CA -0.568 55.696 56.329 -0.109 0.000 1.979 165 c CB -0.001 42.449 42.510 -0.100 0.000 2.728 165 c HN 0.856 nan 8.230 nan 0.000 0.652 166 K N 1.443 121.790 120.400 -0.087 0.000 2.202 166 K HA 0.043 4.363 4.320 -0.001 0.000 0.201 166 K C 0.992 177.558 176.600 -0.057 0.000 1.051 166 K CA 1.222 57.469 56.287 -0.067 0.000 0.977 166 K CB -0.106 32.355 32.500 -0.065 0.000 0.792 166 K HN 0.679 nan 8.250 nan 0.000 0.469 167 N N -0.586 118.075 118.700 -0.065 0.000 2.210 167 N HA 0.088 4.828 4.740 -0.001 0.000 0.203 167 N C 0.531 175.999 175.510 -0.070 0.000 1.175 167 N CA 0.039 53.056 53.050 -0.055 0.000 0.894 167 N CB 1.482 39.945 38.487 -0.039 0.000 1.041 167 N HN 0.044 nan 8.380 nan 0.000 0.506 168 G N -0.350 108.397 108.800 -0.088 0.000 3.243 168 G HA2 0.548 4.508 3.960 -0.001 0.000 0.248 168 G HA3 0.548 4.508 3.960 -0.001 0.000 0.248 168 G C -1.537 173.309 174.900 -0.089 0.000 1.267 168 G CA -0.351 44.685 45.100 -0.107 0.000 0.906 168 G HN -0.071 nan 8.290 nan 0.000 0.592 169 Q N -1.130 118.617 119.800 -0.089 0.000 2.397 169 Q HA 0.617 4.957 4.340 -0.001 0.000 0.275 169 Q C -0.170 175.805 176.000 -0.042 0.000 1.090 169 Q CA -0.373 55.394 55.803 -0.060 0.000 0.809 169 Q CB 2.660 31.371 28.738 -0.046 0.000 1.362 169 Q HN 1.333 nan 8.270 nan 0.000 0.431 170 G N 1.517 110.299 108.800 -0.029 0.000 2.260 170 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.250 170 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.250 170 G C -1.639 173.248 174.900 -0.021 0.000 1.340 170 G CA -1.070 44.030 45.100 0.000 0.000 1.056 170 G HN 0.536 nan 8.290 nan 0.000 0.471 171 N N -0.006 118.699 118.700 0.009 0.000 2.485 171 N HA 0.559 5.298 4.740 -0.001 0.000 0.243 171 N C -0.509 174.902 175.510 -0.164 0.000 0.987 171 N CA -0.135 52.888 53.050 -0.045 0.000 0.940 171 N CB 1.291 39.885 38.487 0.180 0.000 1.122 171 N HN 0.694 nan 8.380 nan 0.000 0.509 172 c N 2.056 120.438 118.600 -0.362 0.000 2.365 172 c HA 0.545 5.114 4.570 -0.001 0.000 0.349 172 c C -0.614 173.045 174.090 -0.718 0.000 1.191 172 c CA -0.599 55.518 56.329 -0.352 0.000 2.114 172 c CB -0.374 42.010 42.510 -0.210 0.000 2.367 172 c HN 0.611 nan 8.230 nan 0.000 0.530 173 Y N 0.473 120.723 120.300 -0.083 0.000 2.457 173 Y HA 0.468 5.018 4.550 -0.001 0.000 0.343 173 Y C -0.011 175.847 175.900 -0.069 0.000 0.994 173 Y CA -0.663 57.400 58.100 -0.062 0.000 1.031 173 Y CB 1.251 39.668 38.460 -0.071 0.000 1.246 173 Y HN 0.511 nan 8.280 nan 0.000 0.449 174 K N 1.982 122.430 120.400 0.080 0.000 2.185 174 K HA 0.494 4.814 4.320 -0.001 0.000 0.269 174 K C -0.292 176.366 176.600 0.097 0.000 0.987 174 K CA -0.610 55.705 56.287 0.048 0.000 0.865 174 K CB 0.971 33.478 32.500 0.012 0.000 1.090 174 K HN 0.799 nan 8.250 nan 0.000 0.450 175 S N 3.119 118.877 115.700 0.098 0.000 2.549 175 S HA 0.038 4.508 4.470 -0.001 0.000 0.286 175 S C 0.716 175.430 174.600 0.190 0.000 1.314 175 S CA -0.502 57.761 58.200 0.105 0.000 1.062 175 S CB 0.755 63.984 63.200 0.048 0.000 0.865 175 S HN 0.647 nan 8.310 nan 0.000 0.498 176 N N 1.867 120.650 118.700 0.139 0.000 2.309 176 N HA -0.008 4.732 4.740 -0.001 0.000 0.182 176 N C 0.102 175.729 175.510 0.196 0.000 1.018 176 N CA 0.718 53.863 53.050 0.159 0.000 0.876 176 N CB -0.231 38.315 38.487 0.098 0.000 0.972 176 N HN 0.592 nan 8.380 nan 0.000 0.434 177 S N -0.635 115.084 115.700 0.031 0.000 2.648 177 S HA 0.426 4.896 4.470 -0.001 0.000 0.305 177 S C -0.020 174.206 174.600 -0.624 0.000 1.094 177 S CA -0.931 57.155 58.200 -0.190 0.000 0.983 177 S CB 2.123 65.260 63.200 -0.106 0.000 1.101 177 S HN 0.261 nan 8.310 nan 0.000 0.514 178 S N 0.990 116.224 115.700 -0.776 0.000 2.592 178 S HA 0.670 5.140 4.470 -0.001 0.000 0.271 178 S C -0.393 174.002 174.600 -0.341 0.000 1.326 178 S CA -0.619 57.181 58.200 -0.666 0.000 1.024 178 S CB 0.049 62.994 63.200 -0.425 0.000 0.921 178 S HN 0.616 nan 8.310 nan 0.000 0.527 179 M N 1.616 121.078 119.600 -0.231 0.000 2.572 179 M HA 0.359 4.839 4.480 -0.001 0.000 0.299 179 M C -0.812 175.405 176.300 -0.138 0.000 1.205 179 M CA -0.662 54.536 55.300 -0.169 0.000 0.876 179 M CB 1.859 34.432 32.600 -0.046 0.000 1.728 179 M HN 0.677 nan 8.290 nan 0.000 0.458 180 H N 3.367 122.456 119.070 0.032 0.000 2.819 180 H HA 0.464 5.020 4.556 -0.000 0.000 0.303 180 H C -0.542 174.825 175.328 0.065 0.000 1.058 180 H CA 0.381 56.474 56.048 0.076 0.000 1.471 180 H CB 0.157 29.988 29.762 0.115 0.000 1.480 180 H HN 0.611 nan 8.280 nan 0.000 0.517 181 I N -0.518 120.149 120.570 0.161 0.000 3.264 181 I HA 0.596 4.766 4.170 -0.001 0.000 0.315 181 I C -0.734 175.429 176.117 0.076 0.000 1.154 181 I CA -0.898 60.393 61.300 -0.015 0.000 0.962 181 I CB 2.756 40.753 38.000 -0.005 0.000 1.265 181 I HN 0.184 nan 8.210 nan 0.000 0.463 182 T N 1.201 115.774 114.554 0.031 0.000 3.011 182 T HA 0.346 4.695 4.350 -0.001 0.000 0.303 182 T C -1.396 173.368 174.700 0.107 0.000 0.997 182 T CA -0.375 61.810 62.100 0.142 0.000 1.007 182 T CB 1.268 70.293 68.868 0.260 0.000 1.017 182 T HN 0.529 nan 8.240 nan 0.000 0.443 183 D N 1.778 122.228 120.400 0.083 0.000 2.225 183 D HA 0.428 5.068 4.640 -0.001 0.000 0.248 183 D C -0.461 175.901 176.300 0.103 0.000 1.096 183 D CA -0.244 53.786 54.000 0.051 0.000 0.863 183 D CB 0.951 41.782 40.800 0.052 0.000 1.156 183 D HN 0.461 nan 8.370 nan 0.000 0.450 184 c N 3.206 121.849 118.600 0.070 0.000 2.319 184 c HA 0.574 5.144 4.570 -0.001 0.000 0.323 184 c C 0.150 174.326 174.090 0.143 0.000 1.277 184 c CA -0.786 55.597 56.329 0.091 0.000 1.517 184 c CB 0.143 42.619 42.510 -0.056 0.000 2.206 184 c HN 0.430 nan 8.230 nan 0.000 0.486 185 R N 2.768 123.434 120.500 0.276 0.000 2.621 185 R HA 0.545 4.885 4.340 -0.001 0.000 0.284 185 R C -1.148 175.345 176.300 0.321 0.000 0.998 185 R CA -0.708 55.554 56.100 0.271 0.000 0.895 185 R CB 1.446 31.832 30.300 0.144 0.000 1.195 185 R HN 0.616 nan 8.270 nan 0.000 0.450 186 L N 2.578 123.920 121.223 0.198 0.000 2.525 186 L HA 0.040 4.379 4.340 -0.001 0.000 0.278 186 L C 1.028 177.866 176.870 -0.053 0.000 1.218 186 L CA 0.394 55.162 54.840 -0.119 0.000 0.878 186 L CB 0.517 42.490 42.059 -0.144 0.000 1.127 186 L HN 0.773 nan 8.230 nan 0.000 0.492 187 T N 0.277 114.771 114.554 -0.100 0.000 2.828 187 T HA 0.150 4.500 4.350 -0.001 0.000 0.290 187 T C 0.097 174.772 174.700 -0.043 0.000 1.019 187 T CA -1.123 60.954 62.100 -0.037 0.000 1.031 187 T CB 0.509 69.356 68.868 -0.034 0.000 1.001 187 T HN 0.612 nan 8.240 nan 0.000 0.531 188 N N 0.512 119.201 118.700 -0.019 0.000 2.513 188 N HA 0.339 5.078 4.740 -0.001 0.000 0.268 188 N C 1.304 176.801 175.510 -0.022 0.000 1.180 188 N CA 0.130 53.170 53.050 -0.016 0.000 0.948 188 N CB 0.588 39.072 38.487 -0.004 0.000 1.083 188 N HN 1.282 nan 8.380 nan 0.000 0.455 189 G N 0.274 109.060 108.800 -0.023 0.000 2.253 189 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.251 189 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.251 189 G C 0.226 175.108 174.900 -0.030 0.000 0.998 189 G CA 0.448 45.535 45.100 -0.021 0.000 0.621 189 G HN 0.941 nan 8.290 nan 0.000 0.524 190 S N 0.668 116.336 115.700 -0.053 0.000 2.561 190 S HA 0.374 4.843 4.470 -0.001 0.000 0.294 190 S C 0.705 175.281 174.600 -0.040 0.000 1.294 190 S CA 1.146 59.302 58.200 -0.073 0.000 1.055 190 S CB 0.149 63.258 63.200 -0.152 0.000 0.819 190 S HN 1.239 nan 8.310 nan 0.000 0.503 191 R N 3.838 124.323 120.500 -0.024 0.000 2.502 191 R HA 0.360 4.699 4.340 -0.001 0.000 0.298 191 R C -1.083 175.244 176.300 0.045 0.000 1.018 191 R CA -0.929 55.183 56.100 0.021 0.000 0.899 191 R CB 0.281 30.591 30.300 0.016 0.000 1.181 191 R HN 0.573 nan 8.270 nan 0.000 0.444 192 Y N 5.357 125.638 120.300 -0.032 0.000 2.993 192 Y HA -0.049 4.501 4.550 -0.001 0.000 0.340 192 Y C -1.149 174.745 175.900 -0.011 0.000 1.273 192 Y CA -0.464 57.626 58.100 -0.017 0.000 1.545 192 Y CB 0.765 39.220 38.460 -0.008 0.000 1.275 192 Y HN 0.661 nan 8.280 nan 0.000 0.617 193 P HA -0.055 nan 4.420 nan 0.000 0.235 193 P C -0.707 176.368 177.300 -0.374 0.000 1.177 193 P CA 0.704 63.178 63.100 -1.043 0.000 0.785 193 P CB 0.363 31.541 31.700 -0.870 0.000 0.885 194 N N 0.889 119.469 118.700 -0.200 0.000 2.521 194 N HA 0.115 4.855 4.740 -0.001 0.000 0.236 194 N C -0.378 175.093 175.510 -0.065 0.000 1.067 194 N CA -0.098 52.894 53.050 -0.098 0.000 0.939 194 N CB 0.344 38.785 38.487 -0.075 0.000 1.201 194 N HN 0.103 nan 8.380 nan 0.000 0.511 195 c N 1.865 120.445 118.600 -0.033 0.000 2.464 195 c HA 0.513 5.083 4.570 -0.001 0.000 0.370 195 c C 1.111 175.091 174.090 -0.183 0.000 1.267 195 c CA -1.021 55.241 56.329 -0.112 0.000 1.781 195 c CB -0.992 41.525 42.510 0.012 0.000 2.431 195 c HN 0.598 nan 8.230 nan 0.000 0.556 196 A N 4.025 126.674 122.820 -0.284 0.000 2.276 196 A HA 0.767 5.087 4.320 -0.001 0.000 0.316 196 A C -1.068 176.320 177.584 -0.327 0.000 1.229 196 A CA -0.258 51.672 52.037 -0.178 0.000 0.851 196 A CB 0.359 19.305 19.000 -0.090 0.000 1.165 196 A HN 0.823 nan 8.150 nan 0.000 0.513 197 Y N 0.749 121.073 120.300 0.040 0.000 2.524 197 Y HA 0.526 5.075 4.550 -0.001 0.000 0.344 197 Y C 0.699 176.634 175.900 0.058 0.000 1.012 197 Y CA -0.698 57.435 58.100 0.054 0.000 1.068 197 Y CB 1.723 40.225 38.460 0.071 0.000 1.249 197 Y HN 0.611 nan 8.280 nan 0.000 0.468 198 R N 1.109 121.750 120.500 0.235 0.000 2.297 198 R HA 0.410 4.750 4.340 -0.001 0.000 0.308 198 R C -0.865 175.544 176.300 0.181 0.000 1.029 198 R CA -0.371 55.824 56.100 0.158 0.000 0.929 198 R CB 1.154 31.523 30.300 0.115 0.000 1.046 198 R HN 0.635 nan 8.270 nan 0.000 0.461 199 T N 1.052 115.699 114.554 0.155 0.000 2.837 199 T HA 0.189 4.538 4.350 -0.001 0.000 0.285 199 T C -0.167 174.599 174.700 0.110 0.000 0.984 199 T CA -0.196 62.000 62.100 0.160 0.000 1.049 199 T CB 1.295 70.266 68.868 0.173 0.000 0.947 199 T HN 0.380 nan 8.240 nan 0.000 0.472 200 S N 2.967 118.730 115.700 0.105 0.000 2.620 200 S HA 0.280 4.749 4.470 -0.001 0.000 0.244 200 S C -0.688 173.951 174.600 0.066 0.000 1.192 200 S CA -0.725 57.519 58.200 0.074 0.000 1.148 200 S CB 0.630 63.874 63.200 0.074 0.000 1.106 200 S HN 0.751 nan 8.310 nan 0.000 0.474 201 Q N 3.677 123.500 119.800 0.039 0.000 2.299 201 Q HA 0.559 4.898 4.340 -0.001 0.000 0.246 201 Q C -0.428 175.610 176.000 0.062 0.000 0.935 201 Q CA -0.120 55.708 55.803 0.041 0.000 0.887 201 Q CB 0.532 29.257 28.738 -0.022 0.000 1.223 201 Q HN 0.777 nan 8.270 nan 0.000 0.439 202 K N 1.160 121.616 120.400 0.093 0.000 2.670 202 K HA 0.402 4.721 4.320 -0.001 0.000 0.289 202 K C -1.465 175.198 176.600 0.105 0.000 1.045 202 K CA -0.994 55.347 56.287 0.090 0.000 0.834 202 K CB 0.994 33.536 32.500 0.071 0.000 1.531 202 K HN 0.483 nan 8.250 nan 0.000 0.376 203 E N 0.892 121.129 120.200 0.063 0.000 2.191 203 E HA 0.442 4.792 4.350 -0.001 0.000 0.263 203 E C -1.047 175.554 176.600 0.003 0.000 0.881 203 E CA -1.056 55.340 56.400 -0.007 0.000 0.757 203 E CB 1.787 31.447 29.700 -0.067 0.000 1.147 203 E HN 0.292 nan 8.360 nan 0.000 0.414 204 R N 1.483 121.980 120.500 -0.005 0.000 2.710 204 R HA 0.350 4.689 4.340 -0.001 0.000 0.270 204 R C -0.989 175.320 176.300 0.016 0.000 1.021 204 R CA -1.013 55.118 56.100 0.052 0.000 0.889 204 R CB 1.094 31.454 30.300 0.100 0.000 1.243 204 R HN 0.570 nan 8.270 nan 0.000 0.464 205 H N 1.219 120.296 119.070 0.012 0.000 2.629 205 H HA 0.389 4.945 4.556 0.000 0.000 0.357 205 H C 0.532 175.862 175.328 0.004 0.000 1.121 205 H CA 0.071 56.121 56.048 0.003 0.000 1.406 205 H CB 0.704 30.462 29.762 -0.006 0.000 1.456 205 H HN 0.439 nan 8.280 nan 0.000 0.579 206 I N -0.187 120.433 120.570 0.082 0.000 2.910 206 I HA 0.586 4.756 4.170 -0.001 0.000 0.310 206 I C -0.898 175.150 176.117 -0.114 0.000 1.043 206 I CA -1.031 60.254 61.300 -0.026 0.000 1.053 206 I CB 2.077 40.098 38.000 0.035 0.000 1.242 206 I HN 0.383 nan 8.210 nan 0.000 0.452 207 I N 4.679 125.064 120.570 -0.310 0.000 2.447 207 I HA 0.483 4.653 4.170 -0.001 0.000 0.287 207 I C -0.560 175.336 176.117 -0.368 0.000 1.023 207 I CA -0.907 60.241 61.300 -0.252 0.000 1.083 207 I CB 2.021 39.895 38.000 -0.210 0.000 1.245 207 I HN 0.554 nan 8.210 nan 0.000 0.434 208 V N 2.690 122.489 119.914 -0.191 0.000 2.864 208 V HA 0.941 5.060 4.120 -0.001 0.000 0.314 208 V C -0.134 175.933 176.094 -0.044 0.000 1.073 208 V CA -0.700 61.515 62.300 -0.142 0.000 0.956 208 V CB 1.760 33.534 31.823 -0.082 0.000 1.023 208 V HN 0.739 nan 8.190 nan 0.000 0.435 209 A N 2.002 124.812 122.820 -0.016 0.000 2.301 209 A HA 0.805 5.125 4.320 -0.001 0.000 0.312 209 A C -0.115 177.442 177.584 -0.044 0.000 1.182 209 A CA -0.339 51.707 52.037 0.016 0.000 0.826 209 A CB 0.534 19.584 19.000 0.082 0.000 1.134 209 A HN 1.172 nan 8.150 nan 0.000 0.501 210 c N 1.099 119.638 118.600 -0.102 0.000 2.719 210 c HA 0.956 5.526 4.570 -0.001 0.000 0.327 210 c C -0.106 173.717 174.090 -0.444 0.000 1.238 210 c CA -0.388 55.670 56.329 -0.452 0.000 1.727 210 c CB 1.359 43.270 42.510 -0.997 0.000 2.256 210 c HN 1.065 nan 8.230 nan 0.000 0.489 211 E N 0.002 119.927 120.200 -0.459 0.000 2.427 211 E HA 0.561 4.910 4.350 -0.001 0.000 0.279 211 E C -0.396 176.248 176.600 0.075 0.000 1.120 211 E CA -0.229 56.162 56.400 -0.015 0.000 0.869 211 E CB 0.774 30.497 29.700 0.040 0.000 1.393 211 E HN 1.831 nan 8.360 nan 0.000 0.443 212 G N 0.066 108.984 108.800 0.197 0.000 2.757 212 G HA2 0.112 4.071 3.960 -0.001 0.000 0.638 212 G HA3 0.112 4.071 3.960 -0.001 0.000 0.638 212 G C -0.636 174.381 174.900 0.195 0.000 1.344 212 G CA -0.236 44.949 45.100 0.143 0.000 0.855 212 G HN 1.062 nan 8.290 nan 0.000 0.537 213 S N 1.008 116.780 115.700 0.119 0.000 2.775 213 S HA 0.674 5.143 4.470 -0.001 0.000 0.277 213 S C -1.410 173.239 174.600 0.082 0.000 1.156 213 S CA -0.111 58.156 58.200 0.112 0.000 1.081 213 S CB 0.892 64.136 63.200 0.075 0.000 1.054 213 S HN 1.022 nan 8.310 nan 0.000 0.482 214 P HA 0.104 nan 4.420 nan 0.000 0.267 214 P C -1.073 176.335 177.300 0.180 0.000 1.200 214 P CA -0.308 62.878 63.100 0.143 0.000 0.772 214 P CB 0.202 31.974 31.700 0.121 0.000 0.855 215 Y N 2.879 123.212 120.300 0.055 0.000 2.674 215 Y HA 0.280 4.830 4.550 -0.001 0.000 0.354 215 Y C 0.379 176.192 175.900 -0.144 0.000 1.089 215 Y CA -0.419 57.644 58.100 -0.061 0.000 1.444 215 Y CB -0.332 38.058 38.460 -0.116 0.000 1.187 215 Y HN 0.246 nan 8.280 nan 0.000 0.523 216 V N 4.249 124.031 119.914 -0.220 0.000 3.074 216 V HA 0.750 4.870 4.120 -0.001 0.000 0.314 216 V C -2.925 172.993 176.094 -0.293 0.000 1.117 216 V CA -3.384 58.779 62.300 -0.229 0.000 1.014 216 V CB 2.040 33.808 31.823 -0.091 0.000 1.057 216 V HN 0.449 nan 8.190 nan 0.000 0.438 217 P HA 0.305 nan 4.420 nan 0.000 0.271 217 P C 0.446 177.652 177.300 -0.156 0.000 1.220 217 P CA 0.269 63.265 63.100 -0.172 0.000 0.768 217 P CB 1.058 32.701 31.700 -0.095 0.000 0.848 218 V N -0.396 119.404 119.914 -0.190 0.000 3.485 218 V HA 0.377 4.496 4.120 -0.001 0.000 0.280 218 V C -0.032 175.783 176.094 -0.465 0.000 1.495 218 V CA 0.301 62.412 62.300 -0.316 0.000 1.018 218 V CB -0.853 30.738 31.823 -0.387 0.000 0.818 218 V HN 0.448 nan 8.190 nan 0.000 0.436 219 H N -0.494 118.563 119.070 -0.022 0.000 2.974 219 H HA 0.574 5.129 4.556 -0.001 0.000 0.366 219 H C -1.838 173.506 175.328 0.026 0.000 1.155 219 H CA -0.472 55.580 56.048 0.006 0.000 1.186 219 H CB 2.523 32.276 29.762 -0.016 0.000 1.799 219 H HN 0.214 nan 8.280 nan 0.000 0.541 220 F N 2.539 122.534 119.950 0.075 0.000 2.350 220 F HA 0.149 4.676 4.527 -0.001 0.000 0.365 220 F C 0.733 176.535 175.800 0.005 0.000 1.122 220 F CA -0.340 57.666 58.000 0.009 0.000 1.139 220 F CB 0.655 39.633 39.000 -0.037 0.000 1.220 220 F HN 0.677 nan 8.300 nan 0.000 0.499 221 D N 4.080 124.268 120.400 -0.353 0.000 2.120 221 D HA 0.271 4.911 4.640 -0.001 0.000 0.202 221 D C 0.057 176.205 176.300 -0.254 0.000 0.972 221 D CA 1.423 55.283 54.000 -0.234 0.000 0.837 221 D CB 0.345 41.020 40.800 -0.208 0.000 0.989 221 D HN 0.619 nan 8.370 nan 0.000 0.469 222 A N -1.282 121.206 122.820 -0.552 0.000 2.490 222 A HA 0.522 4.842 4.320 -0.001 0.000 0.292 222 A C -1.315 176.101 177.584 -0.280 0.000 1.047 222 A CA -0.283 51.605 52.037 -0.247 0.000 0.632 222 A CB 0.510 19.451 19.000 -0.097 0.000 1.323 222 A HN 0.237 nan 8.150 nan 0.000 0.448 223 S N -0.186 115.549 115.700 0.058 0.000 2.501 223 S HA 0.670 5.139 4.470 -0.001 0.000 0.301 223 S C -0.504 174.134 174.600 0.062 0.000 1.096 223 S CA -0.667 57.604 58.200 0.118 0.000 1.063 223 S CB 1.442 64.786 63.200 0.241 0.000 1.042 223 S HN 1.405 nan 8.310 nan 0.000 0.494 224 V N 3.994 123.947 119.914 0.064 0.000 2.387 224 V HA 0.192 4.311 4.120 -0.001 0.000 0.260 224 V C 0.801 176.927 176.094 0.054 0.000 1.054 224 V CA -0.040 62.284 62.300 0.040 0.000 0.967 224 V CB 0.126 31.962 31.823 0.021 0.000 1.036 224 V HN 0.936 nan 8.190 nan 0.000 0.481 225 E N 3.279 123.501 120.200 0.037 0.000 2.057 225 E HA 0.253 4.602 4.350 -0.001 0.000 0.191 225 E C 0.758 177.370 176.600 0.021 0.000 0.959 225 E CA 1.250 57.673 56.400 0.038 0.000 0.828 225 E CB 0.198 29.921 29.700 0.037 0.000 0.800 225 E HN 0.878 nan 8.360 nan 0.000 0.460 226 D N 0.000 120.405 120.400 0.008 0.000 6.856 226 D HA 0.000 4.640 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