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 3cc4_1_Y DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV 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 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.712 174.700 0.019 0.000 1.109 95 T CA 0.000 62.109 62.100 0.015 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.294 121.508 120.200 0.024 0.000 2.369 96 E HA 0.738 5.088 4.350 0.000 0.000 0.270 96 E C -1.258 175.372 176.600 0.050 0.000 0.909 96 E CA -1.146 55.275 56.400 0.034 0.000 0.775 96 E CB 1.721 31.440 29.700 0.033 0.000 1.270 96 E HN 0.126 nan 8.360 nan 0.000 0.445 97 L N 1.471 122.739 121.223 0.075 0.000 2.331 97 L HA 0.300 4.640 4.340 0.000 0.000 0.278 97 L C -0.133 176.829 176.870 0.153 0.000 1.106 97 L CA -0.008 54.909 54.840 0.129 0.000 0.824 97 L CB 0.848 43.008 42.059 0.169 0.000 1.142 97 L HN 0.559 nan 8.230 nan 0.000 0.443 98 Q N 1.962 121.824 119.800 0.104 0.000 2.289 98 Q HA 0.530 4.870 4.340 0.000 0.000 0.270 98 Q C -0.906 174.957 176.000 -0.228 0.000 1.038 98 Q CA -0.734 55.064 55.803 -0.009 0.000 0.812 98 Q CB 2.637 31.362 28.738 -0.021 0.000 1.300 98 Q HN 0.754 nan 8.270 nan 0.000 0.427 99 A N 2.903 125.418 122.820 -0.508 0.000 2.440 99 A HA 0.319 4.639 4.320 0.000 0.000 0.251 99 A C -0.206 177.155 177.584 -0.372 0.000 1.089 99 A CA -0.056 51.494 52.037 -0.811 0.000 0.779 99 A CB 0.327 18.791 19.000 -0.894 0.000 1.022 99 A HN 0.686 nan 8.150 nan 0.000 0.492 100 R N 1.232 121.549 120.500 -0.306 0.000 2.539 100 R HA 0.475 4.815 4.340 0.000 0.000 0.275 100 R C 0.937 177.148 176.300 -0.148 0.000 1.077 100 R CA 1.013 57.011 56.100 -0.170 0.000 1.097 100 R CB 0.516 30.742 30.300 -0.124 0.000 1.018 100 R HN 1.549 nan 8.270 nan 0.000 0.483 101 G N 1.144 109.882 108.800 -0.104 0.000 2.760 101 G HA2 -0.260 3.700 3.960 0.000 0.000 0.246 101 G HA3 -0.260 3.700 3.960 0.000 0.000 0.246 101 G C -0.268 174.586 174.900 -0.076 0.000 1.359 101 G CA -0.870 44.178 45.100 -0.087 0.000 0.861 101 G HN 0.521 nan 8.290 nan 0.000 0.541 102 L N 1.402 122.588 121.223 -0.062 0.000 2.437 102 L HA 0.200 4.540 4.340 0.000 0.000 0.243 102 L C 2.169 179.020 176.870 -0.032 0.000 1.346 102 L CA 0.224 55.041 54.840 -0.038 0.000 1.233 102 L CB -0.698 41.348 42.059 -0.021 0.000 1.436 102 L HN 0.690 nan 8.230 nan 0.000 0.416 103 T N -0.502 114.028 114.554 -0.041 0.000 2.759 103 T HA -0.133 4.217 4.350 0.000 0.000 0.269 103 T C 1.584 176.298 174.700 0.023 0.000 1.042 103 T CA 1.363 63.448 62.100 -0.024 0.000 1.140 103 T CB 0.008 68.849 68.868 -0.044 0.000 0.864 103 T HN 0.455 nan 8.240 nan 0.000 0.455 104 E N 0.973 121.189 120.200 0.027 0.000 2.502 104 E HA 0.102 4.452 4.350 0.000 0.000 0.194 104 E C 0.710 177.352 176.600 0.070 0.000 1.062 104 E CA 0.063 56.490 56.400 0.045 0.000 0.867 104 E CB -0.018 29.699 29.700 0.028 0.000 0.888 104 E HN 0.464 nan 8.360 nan 0.000 0.510 105 K N 1.453 121.912 120.400 0.098 0.000 2.448 105 K HA 0.059 4.379 4.320 0.000 0.000 0.278 105 K C -0.476 176.272 176.600 0.247 0.000 1.009 105 K CA 0.527 56.911 56.287 0.162 0.000 0.995 105 K CB 0.516 33.129 32.500 0.188 0.000 0.917 105 K HN -0.199 nan 8.250 nan 0.000 0.481 106 T N 6.146 120.745 114.554 0.075 0.000 2.863 106 T HA 0.417 4.767 4.350 0.000 0.000 0.285 106 T C -2.460 172.004 174.700 -0.393 0.000 1.009 106 T CA -1.332 60.669 62.100 -0.164 0.000 0.989 106 T CB 1.730 70.538 68.868 -0.101 0.000 1.004 106 T HN 0.560 nan 8.240 nan 0.000 0.455 107 P HA 0.315 nan 4.420 nan 0.000 0.278 107 P C -1.276 175.844 177.300 -0.299 0.000 1.258 107 P CA -0.580 62.114 63.100 -0.677 0.000 0.811 107 P CB 0.722 31.834 31.700 -0.981 0.000 1.063 108 D N 1.781 122.078 120.400 -0.171 0.000 2.428 108 D HA 0.298 4.938 4.640 0.000 0.000 0.221 108 D C -0.300 175.948 176.300 -0.088 0.000 1.123 108 D CA -0.270 53.669 54.000 -0.102 0.000 0.869 108 D CB 0.304 41.071 40.800 -0.055 0.000 1.032 108 D HN 0.217 nan 8.370 nan 0.000 0.506 109 L N 1.332 122.501 121.223 -0.091 0.000 2.334 109 L HA 0.364 4.704 4.340 0.000 0.000 0.272 109 L C 1.067 177.909 176.870 -0.046 0.000 1.020 109 L CA -1.042 53.758 54.840 -0.067 0.000 0.812 109 L CB 1.772 43.785 42.059 -0.076 0.000 1.264 109 L HN 0.412 nan 8.230 nan 0.000 0.439 110 S N -0.749 114.932 115.700 -0.031 0.000 2.600 110 S HA 0.071 4.541 4.470 0.000 0.000 0.265 110 S C 0.541 175.127 174.600 -0.023 0.000 1.325 110 S CA -0.676 57.510 58.200 -0.023 0.000 1.002 110 S CB 0.911 64.102 63.200 -0.015 0.000 0.921 110 S HN 0.608 nan 8.310 nan 0.000 0.554 111 D N 0.720 121.109 120.400 -0.019 0.000 2.149 111 D HA -0.124 4.516 4.640 0.000 0.000 0.198 111 D C 1.711 178.002 176.300 -0.014 0.000 0.990 111 D CA 1.636 55.626 54.000 -0.017 0.000 0.839 111 D CB -0.264 40.528 40.800 -0.014 0.000 0.948 111 D HN 0.802 nan 8.370 nan 0.000 0.460 112 E N 0.875 121.068 120.200 -0.012 0.000 2.072 112 E HA -0.128 4.222 4.350 0.000 0.000 0.190 112 E C 1.287 177.882 176.600 -0.008 0.000 0.982 112 E CA 1.118 57.514 56.400 -0.008 0.000 0.803 112 E CB -0.048 29.649 29.700 -0.006 0.000 0.755 112 E HN 0.040 nan 8.360 nan 0.000 0.453 113 D N -0.429 119.965 120.400 -0.011 0.000 2.183 113 D HA -0.020 4.620 4.640 0.000 0.000 0.203 113 D C 1.584 177.875 176.300 -0.015 0.000 0.969 113 D CA 1.293 55.287 54.000 -0.010 0.000 0.842 113 D CB -0.235 40.557 40.800 -0.013 0.000 0.957 113 D HN 0.305 nan 8.370 nan 0.000 0.484 114 A N 0.227 123.033 122.820 -0.022 0.000 1.968 114 A HA -0.091 4.229 4.320 0.000 0.000 0.217 114 A C 2.128 179.701 177.584 -0.017 0.000 1.169 114 A CA 0.895 52.916 52.037 -0.028 0.000 0.638 114 A CB -0.269 18.709 19.000 -0.035 0.000 0.812 114 A HN 0.069 nan 8.150 nan 0.000 0.446 115 R N -0.313 120.181 120.500 -0.011 0.000 2.073 115 R HA 0.051 4.391 4.340 0.000 0.000 0.229 115 R C 1.810 178.112 176.300 0.004 0.000 1.120 115 R CA 1.138 57.236 56.100 -0.004 0.000 0.967 115 R CB -0.292 30.006 30.300 -0.004 0.000 0.862 115 R HN 0.511 nan 8.270 nan 0.000 0.436 116 L N 0.730 121.956 121.223 0.004 0.000 2.141 116 L HA -0.150 4.190 4.340 0.000 0.000 0.209 116 L C 2.379 179.261 176.870 0.020 0.000 1.094 116 L CA 0.417 55.263 54.840 0.011 0.000 0.763 116 L CB -0.333 41.732 42.059 0.009 0.000 0.908 116 L HN 0.257 nan 8.230 nan 0.000 0.437 117 L N -0.475 120.756 121.223 0.014 0.000 2.072 117 L HA -0.134 4.206 4.340 0.000 0.000 0.205 117 L C 2.413 179.307 176.870 0.040 0.000 1.079 117 L CA 1.932 56.785 54.840 0.022 0.000 0.752 117 L CB -0.605 41.453 42.059 -0.001 0.000 0.906 117 L HN 0.072 nan 8.230 nan 0.000 0.436 118 T N -0.891 113.676 114.554 0.023 0.000 2.881 118 T HA -0.219 4.131 4.350 0.000 0.000 0.270 118 T C 1.727 176.477 174.700 0.083 0.000 1.068 118 T CA 1.544 63.670 62.100 0.042 0.000 1.131 118 T CB -0.111 68.763 68.868 0.011 0.000 0.871 118 T HN 0.488 nan 8.240 nan 0.000 0.479 119 Q N 0.846 120.678 119.800 0.054 0.000 2.049 119 Q HA -0.048 4.292 4.340 0.000 0.000 0.198 119 Q C 2.525 178.556 176.000 0.052 0.000 0.971 119 Q CA 1.018 56.847 55.803 0.044 0.000 0.833 119 Q CB -0.045 28.708 28.738 0.025 0.000 0.896 119 Q HN 0.358 nan 8.270 nan 0.000 0.434 120 R N -0.449 120.087 120.500 0.060 0.000 2.091 120 R HA -0.213 4.127 4.340 0.000 0.000 0.238 120 R C 2.429 178.771 176.300 0.070 0.000 1.136 120 R CA 1.729 57.864 56.100 0.060 0.000 0.959 120 R CB -0.426 29.910 30.300 0.060 0.000 0.856 120 R HN 0.492 nan 8.270 nan 0.000 0.437 121 H N 0.105 119.176 119.070 0.002 0.000 2.423 121 H HA -0.070 4.486 4.556 0.000 0.000 0.297 121 H C 2.007 177.334 175.328 -0.002 0.000 1.075 121 H CA 1.395 57.442 56.048 -0.003 0.000 1.342 121 H CB 0.163 29.922 29.762 -0.005 0.000 1.395 121 H HN 0.176 nan 8.280 nan 0.000 0.530 122 R N 0.361 120.865 120.500 0.007 0.000 2.066 122 R HA -0.039 4.301 4.340 0.000 0.000 0.224 122 R C 2.337 178.604 176.300 -0.055 0.000 1.122 122 R CA 1.049 57.129 56.100 -0.034 0.000 0.974 122 R CB -0.007 30.315 30.300 0.037 0.000 0.871 122 R HN 0.148 nan 8.270 nan 0.000 0.435 123 V N 0.584 120.485 119.914 -0.021 0.000 2.270 123 V HA -0.017 4.103 4.120 0.000 0.000 0.245 123 V C 1.618 177.699 176.094 -0.021 0.000 1.043 123 V CA 1.557 63.850 62.300 -0.013 0.000 1.014 123 V CB -1.114 30.714 31.823 0.008 0.000 0.645 123 V HN 0.788 nan 8.190 nan 0.000 0.447 124 G N 1.090 109.877 108.800 -0.021 0.000 2.569 124 G HA2 -0.262 3.698 3.960 0.000 0.000 0.259 124 G HA3 -0.262 3.698 3.960 0.000 0.000 0.259 124 G C -0.217 174.695 174.900 0.021 0.000 1.263 124 G CA 0.424 45.508 45.100 -0.025 0.000 0.928 124 G HN 0.929 nan 8.290 nan 0.000 0.572 125 K N -0.869 119.527 120.400 -0.008 0.000 2.597 125 K HA 0.665 4.985 4.320 0.000 0.000 0.282 125 K C -3.060 173.422 176.600 -0.196 0.000 0.975 125 K CA -1.394 54.888 56.287 -0.008 0.000 0.867 125 K CB 1.826 34.383 32.500 0.095 0.000 1.465 125 K HN 0.631 nan 8.250 nan 0.000 0.417 126 P HA 0.105 nan 4.420 nan 0.000 0.274 126 P C 0.080 176.998 177.300 -0.637 0.000 1.246 126 P CA -0.342 62.379 63.100 -0.632 0.000 0.795 126 P CB 0.790 31.939 31.700 -0.918 0.000 1.006 127 Q N -0.230 119.338 119.800 -0.387 0.000 2.197 127 Q HA -0.135 4.205 4.340 0.000 0.000 0.207 127 Q C 0.068 176.007 176.000 -0.102 0.000 0.984 127 Q CA 0.928 56.613 55.803 -0.195 0.000 0.869 127 Q CB -0.503 28.169 28.738 -0.110 0.000 0.906 127 Q HN 0.461 nan 8.270 nan 0.000 0.426 128 F N 0.615 120.455 119.950 -0.183 0.000 3.067 128 F HA -0.230 4.298 4.527 0.000 0.000 0.279 128 F C -0.189 175.642 175.800 0.051 0.000 0.945 128 F CA -0.441 57.398 58.000 -0.268 0.000 0.948 128 F CB -1.358 37.334 39.000 -0.513 0.000 0.898 128 F HN 0.150 nan 8.300 nan 0.000 0.746 129 N N 1.003 119.863 118.700 0.267 0.000 2.487 129 N HA 0.294 5.034 4.740 0.000 0.000 0.292 129 N C 0.317 176.047 175.510 0.367 0.000 1.108 129 N CA -0.720 52.434 53.050 0.174 0.000 0.956 129 N CB 0.903 39.231 38.487 -0.265 0.000 1.176 129 N HN 0.275 nan 8.380 nan 0.000 0.484 130 R N 1.017 121.629 120.500 0.187 0.000 2.638 130 R HA -0.090 4.250 4.340 0.000 0.000 0.268 130 R C 0.255 176.650 176.300 0.158 0.000 1.006 130 R CA -0.042 56.072 56.100 0.023 0.000 1.088 130 R CB 0.363 30.628 30.300 -0.060 0.000 0.950 130 R HN 0.582 nan 8.270 nan 0.000 0.419 131 Q N 3.298 123.111 119.800 0.022 0.000 2.263 131 Q HA -0.079 4.261 4.340 0.000 0.000 0.289 131 Q C -0.754 175.285 176.000 0.066 0.000 1.061 131 Q CA 0.125 55.982 55.803 0.090 0.000 0.927 131 Q CB 0.562 29.306 28.738 0.010 0.000 1.154 131 Q HN 0.651 nan 8.270 nan 0.000 0.378 132 D N 1.005 121.446 120.400 0.069 0.000 2.945 132 D HA -0.245 4.395 4.640 0.000 0.000 0.225 132 D C 0.803 176.954 176.300 -0.248 0.000 1.158 132 D CA 1.453 55.325 54.000 -0.212 0.000 0.805 132 D CB -1.475 39.221 40.800 -0.174 0.000 1.098 132 D HN 0.975 nan 8.370 nan 0.000 0.426 133 H N 0.017 119.072 119.070 -0.024 0.000 2.456 133 H HA -0.138 4.418 4.556 0.000 0.000 0.296 133 H C 1.763 177.093 175.328 0.004 0.000 1.079 133 H CA 1.979 58.032 56.048 0.008 0.000 1.322 133 H CB -0.578 29.231 29.762 0.078 0.000 1.388 133 H HN 0.643 nan 8.280 nan 0.000 0.538 134 H N 0.130 118.767 119.070 -0.722 0.000 2.535 134 H HA 0.225 4.781 4.556 0.000 0.000 0.273 134 H C 1.772 176.980 175.328 -0.199 0.000 0.983 134 H CA 0.330 56.098 56.048 -0.466 0.000 1.238 134 H CB 0.077 29.534 29.762 -0.509 0.000 1.412 134 H HN 0.231 nan 8.280 nan 0.000 0.562 135 K N -0.397 119.645 120.400 -0.597 0.000 2.314 135 K HA 0.097 4.417 4.320 0.000 0.000 0.198 135 K C -0.007 176.483 176.600 -0.182 0.000 1.045 135 K CA 0.361 56.432 56.287 -0.360 0.000 0.988 135 K CB 0.482 32.738 32.500 -0.407 0.000 0.783 135 K HN -0.003 nan 8.250 nan 0.000 0.484 136 K N 0.456 120.765 120.400 -0.152 0.000 2.535 136 K HA 0.188 4.508 4.320 0.000 0.000 0.250 136 K C -0.229 176.345 176.600 -0.043 0.000 0.948 136 K CA -0.241 55.998 56.287 -0.080 0.000 0.796 136 K CB 1.399 33.855 32.500 -0.074 0.000 1.216 136 K HN -0.261 nan 8.250 nan 0.000 0.432 137 K N 1.679 122.065 120.400 -0.023 0.000 2.209 137 K HA -0.157 4.163 4.320 0.000 0.000 0.204 137 K C 1.348 177.952 176.600 0.006 0.000 1.048 137 K CA 1.449 57.736 56.287 -0.000 0.000 0.940 137 K CB 0.106 32.606 32.500 0.001 0.000 0.729 137 K HN 0.514 nan 8.250 nan 0.000 0.451 138 R N 0.331 120.829 120.500 -0.004 0.000 2.280 138 R HA 0.025 4.365 4.340 0.000 0.000 0.207 138 R C 0.151 176.452 176.300 0.000 0.000 1.043 138 R CA 0.398 56.496 56.100 -0.003 0.000 1.006 138 R CB -0.027 30.267 30.300 -0.010 0.000 0.885 138 R HN -0.161 nan 8.270 nan 0.000 0.467 139 V N 3.254 123.171 119.914 0.004 0.000 2.348 139 V HA 0.132 4.252 4.120 0.000 0.000 0.270 139 V C 0.359 176.487 176.094 0.057 0.000 1.037 139 V CA -0.624 61.685 62.300 0.014 0.000 0.872 139 V CB 1.082 32.904 31.823 -0.001 0.000 1.002 139 V HN 0.443 nan 8.190 nan 0.000 0.464 140 S N 3.045 118.771 115.700 0.044 0.000 2.600 140 S HA 0.071 4.541 4.470 0.000 0.000 0.265 140 S C 1.317 175.954 174.600 0.062 0.000 1.325 140 S CA 0.375 58.608 58.200 0.055 0.000 1.002 140 S CB 1.211 64.428 63.200 0.028 0.000 0.921 140 S HN 0.677 nan 8.310 nan 0.000 0.554 141 T N 0.871 115.440 114.554 0.025 0.000 3.035 141 T HA 0.026 4.376 4.350 0.000 0.000 0.268 141 T C 0.987 175.657 174.700 -0.051 0.000 1.109 141 T CA 0.923 62.953 62.100 -0.116 0.000 1.119 141 T CB -0.639 68.137 68.868 -0.153 0.000 0.900 141 T HN 0.724 nan 8.240 nan 0.000 0.503 142 S N 1.493 117.199 115.700 0.009 0.000 2.546 142 S HA 0.020 4.490 4.470 0.000 0.000 0.290 142 S C -0.217 174.431 174.600 0.081 0.000 1.290 142 S CA -0.689 57.542 58.200 0.051 0.000 1.069 142 S CB -0.090 63.129 63.200 0.033 0.000 0.846 142 S HN 0.523 nan 8.310 nan 0.000 0.495 143 W N 6.960 128.244 121.300 -0.028 0.000 2.322 143 W HA 0.200 4.860 4.660 0.000 0.000 0.328 143 W C -0.333 176.175 176.519 -0.019 0.000 1.395 143 W CA -0.332 57.001 57.345 -0.020 0.000 1.267 143 W CB 0.336 29.774 29.460 -0.036 0.000 1.259 143 W HN 0.582 nan 8.180 nan 0.000 0.560 144 R N 5.080 125.047 120.500 -0.888 0.000 2.686 144 R HA 0.212 4.552 4.340 0.000 0.000 0.283 144 R C -0.474 175.156 176.300 -1.117 0.000 0.978 144 R CA -1.158 54.519 56.100 -0.705 0.000 0.897 144 R CB 1.984 32.060 30.300 -0.372 0.000 1.192 144 R HN 0.507 nan 8.270 nan 0.000 0.457 145 K N 4.106 124.161 120.400 -0.574 0.000 2.416 145 K HA 0.131 4.452 4.320 0.000 0.000 0.283 145 K C -1.875 174.562 176.600 -0.271 0.000 1.037 145 K CA -1.139 54.967 56.287 -0.302 0.000 0.995 145 K CB 0.504 32.986 32.500 -0.029 0.000 0.938 145 K HN 0.216 nan 8.250 nan 0.000 0.475 146 P HA 0.036 nan 4.420 nan 0.000 0.269 146 P C -0.413 176.853 177.300 -0.057 0.000 1.263 146 P CA -0.088 62.932 63.100 -0.132 0.000 0.813 146 P CB 0.738 32.400 31.700 -0.062 0.000 0.868 147 R N 2.234 122.695 120.500 -0.066 0.000 2.210 147 R HA 0.074 4.414 4.340 0.000 0.000 0.203 147 R C 1.399 177.686 176.300 -0.022 0.000 1.010 147 R CA 0.209 56.287 56.100 -0.037 0.000 1.008 147 R CB -0.515 29.759 30.300 -0.044 0.000 0.923 147 R HN 0.481 nan 8.270 nan 0.000 0.469 148 G N 2.093 110.877 108.800 -0.026 0.000 2.265 148 G HA2 -0.093 3.867 3.960 0.000 0.000 0.240 148 G HA3 -0.093 3.867 3.960 0.000 0.000 0.240 148 G C 0.765 175.662 174.900 -0.004 0.000 1.270 148 G CA -0.278 44.812 45.100 -0.016 0.000 0.901 148 G HN 0.129 nan 8.290 nan 0.000 0.507 149 Q N 1.623 121.421 119.800 -0.003 0.000 2.197 149 Q HA -0.107 4.233 4.340 0.000 0.000 0.207 149 Q C 2.355 178.359 176.000 0.007 0.000 0.984 149 Q CA 1.239 57.044 55.803 0.003 0.000 0.869 149 Q CB -0.072 28.667 28.738 0.002 0.000 0.906 149 Q HN 0.738 nan 8.270 nan 0.000 0.426 150 L N -0.105 121.120 121.223 0.004 0.000 2.664 150 L HA 0.176 4.516 4.340 0.000 0.000 0.233 150 L C 0.913 177.789 176.870 0.010 0.000 1.113 150 L CA -0.355 54.489 54.840 0.007 0.000 0.896 150 L CB 0.326 42.388 42.059 0.004 0.000 1.163 150 L HN -0.113 nan 8.230 nan 0.000 0.497 151 S N 1.084 116.789 115.700 0.008 0.000 2.784 151 S HA -0.072 4.398 4.470 0.000 0.000 0.322 151 S C 1.483 176.099 174.600 0.027 0.000 1.234 151 S CA -0.227 57.980 58.200 0.012 0.000 1.064 151 S CB 0.370 63.573 63.200 0.005 0.000 0.787 151 S HN 0.158 nan 8.310 nan 0.000 0.506 152 K N 4.294 124.712 120.400 0.030 0.000 2.097 152 K HA -0.155 4.165 4.320 0.000 0.000 0.206 152 K C 2.059 178.694 176.600 0.059 0.000 1.049 152 K CA 1.535 57.846 56.287 0.040 0.000 0.933 152 K CB -0.450 32.073 32.500 0.038 0.000 0.717 152 K HN 0.848 nan 8.250 nan 0.000 0.442 153 Q N 0.906 120.747 119.800 0.070 0.000 2.083 153 Q HA -0.099 4.241 4.340 0.000 0.000 0.198 153 Q C 2.312 178.379 176.000 0.112 0.000 0.969 153 Q CA 1.005 56.871 55.803 0.105 0.000 0.838 153 Q CB 0.079 28.893 28.738 0.127 0.000 0.900 153 Q HN 0.169 nan 8.270 nan 0.000 0.436 154 R N 0.263 120.813 120.500 0.083 0.000 2.081 154 R HA -0.116 4.224 4.340 0.000 0.000 0.235 154 R C 1.966 178.311 176.300 0.075 0.000 1.131 154 R CA 1.458 57.606 56.100 0.080 0.000 0.960 154 R CB -0.007 30.321 30.300 0.048 0.000 0.856 154 R HN 0.207 nan 8.270 nan 0.000 0.436 155 R N -0.928 119.608 120.500 0.061 0.000 2.280 155 R HA 0.005 4.345 4.340 0.000 0.000 0.207 155 R C 0.940 177.276 176.300 0.061 0.000 1.043 155 R CA 0.648 56.779 56.100 0.053 0.000 1.006 155 R CB 0.131 30.455 30.300 0.041 0.000 0.885 155 R HN 0.540 nan 8.270 nan 0.000 0.467 156 G N 1.343 110.189 108.800 0.077 0.000 2.160 156 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 156 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 156 G C 0.001 174.942 174.900 0.068 0.000 1.022 156 G CA -0.326 44.824 45.100 0.083 0.000 0.741 156 G HN 0.169 nan 8.290 nan 0.000 0.508 157 I N 0.835 121.441 120.570 0.061 0.000 2.618 157 I HA 0.150 4.320 4.170 0.000 0.000 0.284 157 I C 1.212 177.360 176.117 0.052 0.000 1.146 157 I CA 0.205 61.535 61.300 0.049 0.000 1.425 157 I CB 0.820 38.845 38.000 0.043 0.000 1.383 157 I HN 0.135 nan 8.210 nan 0.000 0.562 158 K N 5.490 125.916 120.400 0.043 0.000 2.436 158 K HA 0.216 4.536 4.320 0.000 0.000 0.282 158 K C 0.942 177.562 176.600 0.033 0.000 1.044 158 K CA 1.002 57.312 56.287 0.039 0.000 1.028 158 K CB 0.026 32.544 32.500 0.030 0.000 0.919 158 K HN 0.929 nan 8.250 nan 0.000 0.474 159 G N 4.099 112.919 108.800 0.033 0.000 2.253 159 G HA2 -0.163 3.797 3.960 0.000 0.000 0.209 159 G HA3 -0.163 3.797 3.960 0.000 0.000 0.209 159 G C 0.599 175.521 174.900 0.036 0.000 0.997 159 G CA -0.330 44.786 45.100 0.025 0.000 0.640 159 G HN 0.588 nan 8.290 nan 0.000 0.496 160 K N 1.319 121.752 120.400 0.055 0.000 2.417 160 K HA 0.455 4.775 4.320 0.000 0.000 0.196 160 K C 1.166 177.827 176.600 0.103 0.000 1.023 160 K CA 0.871 57.205 56.287 0.078 0.000 1.122 160 K CB 0.206 32.754 32.500 0.080 0.000 0.850 160 K HN 1.732 nan 8.250 nan 0.000 0.521 161 G N 1.752 110.599 108.800 0.079 0.000 2.712 161 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 161 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 161 G C -1.223 173.736 174.900 0.099 0.000 1.181 161 G CA -0.940 44.206 45.100 0.076 0.000 0.762 161 G HN 0.104 nan 8.290 nan 0.000 0.641 162 D N 0.521 120.925 120.400 0.007 0.000 2.350 162 D HA 0.444 5.084 4.640 0.000 0.000 0.249 162 D C 0.774 177.171 176.300 0.162 0.000 1.119 162 D CA 0.689 54.713 54.000 0.040 0.000 0.886 162 D CB 1.580 42.267 40.800 -0.188 0.000 1.195 162 D HN 0.448 nan 8.370 nan 0.000 0.437 163 T N 0.843 115.540 114.554 0.237 0.000 2.909 163 T HA 0.202 4.552 4.350 0.000 0.000 0.286 163 T C 0.090 174.778 174.700 -0.020 0.000 1.002 163 T CA -0.691 61.560 62.100 0.251 0.000 1.074 163 T CB 0.884 69.933 68.868 0.302 0.000 0.984 163 T HN 0.001 nan 8.240 nan 0.000 0.495 164 V N 5.520 125.166 119.914 -0.448 0.000 2.485 164 V HA 0.244 4.364 4.120 0.000 0.000 0.287 164 V C 0.478 176.449 176.094 -0.205 0.000 1.022 164 V CA 0.543 62.382 62.300 -0.768 0.000 1.067 164 V CB 0.189 31.358 31.823 -1.090 0.000 0.967 164 V HN 0.875 nan 8.190 nan 0.000 0.479 165 E N 2.527 122.698 120.200 -0.048 0.000 2.393 165 E HA 0.614 4.964 4.350 0.000 0.000 0.273 165 E C 0.567 177.234 176.600 0.112 0.000 0.918 165 E CA -0.417 56.053 56.400 0.117 0.000 0.773 165 E CB 1.990 31.845 29.700 0.259 0.000 1.275 165 E HN 0.536 nan 8.360 nan 0.000 0.451 166 A N 1.048 123.902 122.820 0.057 0.000 2.067 166 A HA -0.025 4.295 4.320 0.000 0.000 0.219 166 A C 1.817 179.423 177.584 0.037 0.000 1.158 166 A CA 1.551 53.607 52.037 0.032 0.000 0.661 166 A CB -0.682 18.325 19.000 0.011 0.000 0.801 166 A HN 0.679 nan 8.150 nan 0.000 0.452 167 G N -1.856 106.952 108.800 0.014 0.000 2.559 167 G HA2 -0.073 3.887 3.960 0.000 0.000 0.216 167 G HA3 -0.073 3.887 3.960 0.000 0.000 0.216 167 G C 1.004 175.806 174.900 -0.163 0.000 1.126 167 G CA 0.600 45.641 45.100 -0.099 0.000 0.778 167 G HN 0.492 nan 8.290 nan 0.000 0.543 168 F N 0.537 120.491 119.950 0.007 0.000 2.776 168 F HA 0.312 4.839 4.527 0.000 0.000 0.300 168 F C 1.469 177.281 175.800 0.019 0.000 1.116 168 F CA -0.411 57.615 58.000 0.044 0.000 1.375 168 F CB 0.300 39.373 39.000 0.121 0.000 1.109 168 F HN -0.182 nan 8.300 nan 0.000 0.585 169 R N 1.286 121.868 120.500 0.136 0.000 2.698 169 R HA 0.052 4.392 4.340 0.000 0.000 0.266 169 R C 0.649 176.987 176.300 0.063 0.000 1.026 169 R CA 0.121 56.266 56.100 0.074 0.000 1.102 169 R CB 0.207 30.527 30.300 0.033 0.000 0.978 169 R HN 0.159 nan 8.270 nan 0.000 0.436 170 S N 2.247 117.979 115.700 0.053 0.000 2.632 170 S HA 0.397 4.867 4.470 0.000 0.000 0.267 170 S C -2.325 172.292 174.600 0.029 0.000 1.276 170 S CA -1.379 56.847 58.200 0.044 0.000 0.998 170 S CB 0.808 64.035 63.200 0.045 0.000 0.953 170 S HN 0.282 nan 8.310 nan 0.000 0.547 171 P HA 0.171 nan 4.420 nan 0.000 0.265 171 P C 0.777 178.088 177.300 0.017 0.000 1.193 171 P CA -0.081 63.029 63.100 0.016 0.000 0.765 171 P CB 0.187 31.896 31.700 0.015 0.000 0.823 172 T N 2.353 116.915 114.554 0.013 0.000 2.624 172 T HA -0.273 4.077 4.350 0.000 0.000 0.268 172 T C 1.769 176.478 174.700 0.016 0.000 1.041 172 T CA 2.088 64.196 62.100 0.014 0.000 1.159 172 T CB -0.769 68.105 68.868 0.010 0.000 0.863 172 T HN 0.499 nan 8.240 nan 0.000 0.434 173 A N -0.106 122.722 122.820 0.013 0.000 2.076 173 A HA 0.028 4.348 4.320 0.000 0.000 0.220 173 A C 2.325 179.919 177.584 0.017 0.000 1.160 173 A CA 1.376 53.421 52.037 0.013 0.000 0.653 173 A CB -0.454 18.551 19.000 0.009 0.000 0.801 173 A HN 0.405 nan 8.150 nan 0.000 0.455 174 V N -1.480 118.446 119.914 0.021 0.000 3.451 174 V HA 0.199 4.319 4.120 0.000 0.000 0.288 174 V C 0.859 176.974 176.094 0.034 0.000 1.502 174 V CA -0.257 62.059 62.300 0.027 0.000 1.026 174 V CB -0.285 31.552 31.823 0.024 0.000 0.840 174 V HN 0.559 nan 8.190 nan 0.000 0.437 175 R N 0.664 121.183 120.500 0.031 0.000 2.486 175 R HA 0.273 4.613 4.340 0.000 0.000 0.303 175 R C 1.243 177.566 176.300 0.038 0.000 0.958 175 R CA 1.406 57.525 56.100 0.033 0.000 1.077 175 R CB -0.041 30.275 30.300 0.026 0.000 0.921 175 R HN 0.563 nan 8.270 nan 0.000 0.406 176 G N 3.177 112.001 108.800 0.041 0.000 2.175 176 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 176 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 176 G C -0.156 174.786 174.900 0.069 0.000 0.982 176 G CA 0.093 45.221 45.100 0.048 0.000 0.641 176 G HN 0.571 nan 8.290 nan 0.000 0.527 177 K N 0.755 121.200 120.400 0.075 0.000 2.237 177 K HA 0.318 4.638 4.320 0.000 0.000 0.270 177 K C 0.519 177.199 176.600 0.134 0.000 1.015 177 K CA -0.730 55.624 56.287 0.112 0.000 0.949 177 K CB 0.646 33.203 32.500 0.095 0.000 0.976 177 K HN 0.375 nan 8.250 nan 0.000 0.472 178 H N 3.891 123.014 119.070 0.090 0.000 2.771 178 H HA 0.018 4.574 4.556 0.000 0.000 0.364 178 H C -1.643 173.736 175.328 0.084 0.000 1.133 178 H CA -1.302 54.802 56.048 0.093 0.000 1.423 178 H CB 1.132 30.972 29.762 0.130 0.000 1.425 178 H HN 0.380 nan 8.280 nan 0.000 0.606 179 P HA -0.174 nan 4.420 nan 0.000 0.222 179 P C 1.300 178.641 177.300 0.068 0.000 1.142 179 P CA 1.563 64.617 63.100 -0.076 0.000 0.788 179 P CB 0.061 31.670 31.700 -0.152 0.000 0.767 180 S N -1.635 114.256 115.700 0.320 0.000 2.436 180 S HA 0.157 4.627 4.470 0.000 0.000 0.228 180 S C 1.804 176.433 174.600 0.048 0.000 1.014 180 S CA 1.066 59.411 58.200 0.242 0.000 0.950 180 S CB -0.956 62.500 63.200 0.427 0.000 0.784 180 S HN 0.302 nan 8.310 nan 0.000 0.504 181 G N -0.113 108.746 108.800 0.098 0.000 2.231 181 G HA2 -0.159 3.801 3.960 0.000 0.000 0.206 181 G HA3 -0.159 3.801 3.960 0.000 0.000 0.206 181 G C -0.010 174.898 174.900 0.014 0.000 0.996 181 G CA -0.356 44.739 45.100 -0.009 0.000 0.645 181 G HN 0.476 nan 8.290 nan 0.000 0.498 182 F N 1.793 121.781 119.950 0.063 0.000 2.450 182 F HA 0.462 4.989 4.527 0.000 0.000 0.339 182 F C 0.950 176.775 175.800 0.041 0.000 1.146 182 F CA -0.189 57.825 58.000 0.023 0.000 1.267 182 F CB 0.648 39.623 39.000 -0.043 0.000 1.178 182 F HN -0.096 nan 8.300 nan 0.000 0.585 183 E N 2.468 122.843 120.200 0.291 0.000 2.197 183 E HA 0.147 4.497 4.350 0.000 0.000 0.281 183 E C -0.606 176.051 176.600 0.095 0.000 0.995 183 E CA -0.396 56.098 56.400 0.155 0.000 0.808 183 E CB 1.284 31.050 29.700 0.110 0.000 1.093 183 E HN 0.561 nan 8.360 nan 0.000 0.394 184 E N 1.275 121.516 120.200 0.068 0.000 2.331 184 E HA 0.287 4.637 4.350 0.000 0.000 0.272 184 E C -0.611 175.986 176.600 -0.005 0.000 1.036 184 E CA -0.404 56.002 56.400 0.011 0.000 0.864 184 E CB 1.606 31.327 29.700 0.034 0.000 1.035 184 E HN 0.089 nan 8.360 nan 0.000 0.408 185 V N 3.453 123.342 119.914 -0.042 0.000 2.443 185 V HA 0.223 4.343 4.120 0.000 0.000 0.293 185 V C -0.117 175.940 176.094 -0.061 0.000 1.021 185 V CA -0.832 61.446 62.300 -0.037 0.000 0.848 185 V CB 1.554 33.353 31.823 -0.039 0.000 0.998 185 V HN 0.557 nan 8.190 nan 0.000 0.424 186 R N 3.597 124.066 120.500 -0.052 0.000 2.370 186 R HA 0.504 4.845 4.340 0.000 0.000 0.309 186 R C -0.992 175.210 176.300 -0.163 0.000 1.059 186 R CA 0.192 56.226 56.100 -0.110 0.000 0.981 186 R CB 0.879 31.141 30.300 -0.062 0.000 0.972 186 R HN 0.516 nan 8.270 nan 0.000 0.437 187 V N 5.711 125.473 119.914 -0.254 0.000 2.448 187 V HA 0.263 4.383 4.120 0.000 0.000 0.295 187 V C 0.235 176.119 176.094 -0.349 0.000 1.025 187 V CA -0.509 61.661 62.300 -0.216 0.000 0.859 187 V CB 1.648 33.403 31.823 -0.114 0.000 0.988 187 V HN 0.936 nan 8.190 nan 0.000 0.431 188 H N 3.645 122.709 119.070 -0.011 0.000 2.788 188 H HA 0.265 4.821 4.556 0.000 0.000 0.262 188 H C 0.451 175.774 175.328 -0.008 0.000 0.968 188 H CA 0.386 56.430 56.048 -0.008 0.000 1.218 188 H CB 1.042 30.801 29.762 -0.005 0.000 1.443 188 H HN 0.769 nan 8.280 nan 0.000 0.478 189 N N -0.616 118.139 118.700 0.092 0.000 3.316 189 N HA 0.084 4.824 4.740 0.000 0.000 0.300 189 N C 0.467 175.988 175.510 0.019 0.000 1.567 189 N CA -0.495 52.584 53.050 0.047 0.000 0.821 189 N CB 1.913 40.429 38.487 0.049 0.000 1.748 189 N HN -0.253 nan 8.380 nan 0.000 0.603 190 V N 0.482 120.402 119.914 0.011 0.000 2.453 190 V HA -0.130 3.990 4.120 0.000 0.000 0.247 190 V C 1.366 177.461 176.094 0.002 0.000 1.048 190 V CA 1.521 63.822 62.300 0.001 0.000 1.049 190 V CB -0.688 31.134 31.823 -0.002 0.000 0.672 190 V HN 0.624 nan 8.190 nan 0.000 0.457 191 D N 0.093 120.498 120.400 0.009 0.000 2.348 191 D HA -0.116 4.524 4.640 0.000 0.000 0.216 191 D C 1.420 177.728 176.300 0.013 0.000 0.970 191 D CA 0.771 54.776 54.000 0.009 0.000 0.889 191 D CB -0.034 40.772 40.800 0.011 0.000 0.912 191 D HN 0.422 nan 8.370 nan 0.000 0.524 192 D N 0.041 120.452 120.400 0.018 0.000 2.347 192 D HA 0.020 4.660 4.640 0.000 0.000 0.213 192 D C 2.067 178.367 176.300 0.001 0.000 0.985 192 D CA 0.094 54.107 54.000 0.022 0.000 0.879 192 D CB 0.251 41.078 40.800 0.044 0.000 0.919 192 D HN 0.272 nan 8.370 nan 0.000 0.526 193 L N 0.360 121.578 121.223 -0.008 0.000 2.492 193 L HA 0.066 4.406 4.340 0.000 0.000 0.223 193 L C 1.000 177.862 176.870 -0.013 0.000 1.132 193 L CA 0.175 55.003 54.840 -0.020 0.000 0.850 193 L CB -0.000 42.044 42.059 -0.025 0.000 0.966 193 L HN -0.137 nan 8.230 nan 0.000 0.454 194 E N 0.179 120.376 120.200 -0.005 0.000 2.324 194 E HA 0.248 4.598 4.350 0.000 0.000 0.271 194 E C 1.000 177.600 176.600 -0.000 0.000 1.028 194 E CA 0.726 57.124 56.400 -0.002 0.000 0.890 194 E CB 0.479 30.179 29.700 0.001 0.000 1.004 194 E HN 0.256 nan 8.360 nan 0.000 0.431 195 G N 2.770 111.570 108.800 -0.000 0.000 2.175 195 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 195 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 195 G C 0.094 174.996 174.900 0.003 0.000 0.982 195 G CA 0.057 45.158 45.100 0.003 0.000 0.641 195 G HN 0.510 nan 8.290 nan 0.000 0.527 196 V N 1.821 121.733 119.914 -0.003 0.000 2.455 196 V HA 0.407 4.527 4.120 0.000 0.000 0.273 196 V C 0.325 176.418 176.094 -0.001 0.000 1.045 196 V CA -0.069 62.227 62.300 -0.007 0.000 0.976 196 V CB 1.572 33.380 31.823 -0.026 0.000 0.993 196 V HN 0.358 nan 8.190 nan 0.000 0.475 197 D N 4.479 124.887 120.400 0.014 0.000 2.393 197 D HA 0.226 4.866 4.640 0.000 0.000 0.232 197 D C 1.337 177.665 176.300 0.047 0.000 1.192 197 D CA 0.112 54.129 54.000 0.029 0.000 0.882 197 D CB 1.353 42.175 40.800 0.037 0.000 1.038 197 D HN 0.588 nan 8.370 nan 0.000 0.499 198 G N 3.326 112.147 108.800 0.035 0.000 2.586 198 G HA2 -0.223 3.737 3.960 0.000 0.000 0.215 198 G HA3 -0.223 3.737 3.960 0.000 0.000 0.215 198 G C 1.049 176.045 174.900 0.161 0.000 1.128 198 G CA 0.210 45.339 45.100 0.048 0.000 0.774 198 G HN 0.446 nan 8.290 nan 0.000 0.543 199 D N -0.409 120.077 120.400 0.144 0.000 2.201 199 D HA 0.019 4.659 4.640 0.000 0.000 0.209 199 D C 2.477 178.887 176.300 0.182 0.000 0.961 199 D CA 1.023 55.109 54.000 0.144 0.000 0.861 199 D CB -0.001 40.838 40.800 0.064 0.000 0.997 199 D HN 0.174 nan 8.370 nan 0.000 0.486 200 T N 0.491 115.150 114.554 0.175 0.000 3.021 200 T HA 0.103 4.453 4.350 0.000 0.000 0.245 200 T C 0.630 175.527 174.700 0.328 0.000 1.028 200 T CA 0.312 62.514 62.100 0.170 0.000 1.139 200 T CB 0.600 69.522 68.868 0.089 0.000 0.884 200 T HN 0.037 nan 8.240 nan 0.000 0.457 201 E N 0.470 120.812 120.200 0.236 0.000 2.222 201 E HA 0.693 5.043 4.350 0.000 0.000 0.272 201 E C -0.885 175.617 176.600 -0.164 0.000 0.982 201 E CA -0.733 55.738 56.400 0.118 0.000 0.842 201 E CB 1.846 31.565 29.700 0.031 0.000 1.144 201 E HN 0.306 nan 8.360 nan 0.000 0.397 202 A N 1.601 124.192 122.820 -0.383 0.000 2.384 202 A HA 0.628 4.948 4.320 0.000 0.000 0.312 202 A C -1.022 176.357 177.584 -0.341 0.000 1.113 202 A CA -0.644 50.986 52.037 -0.678 0.000 0.779 202 A CB 1.516 19.811 19.000 -1.176 0.000 1.307 202 A HN 0.378 nan 8.150 nan 0.000 0.436 203 V N 1.087 120.821 119.914 -0.301 0.000 2.483 203 V HA 0.581 4.701 4.120 0.000 0.000 0.295 203 V C 0.129 176.124 176.094 -0.166 0.000 1.035 203 V CA -0.484 61.701 62.300 -0.191 0.000 0.896 203 V CB 1.556 33.289 31.823 -0.151 0.000 0.986 203 V HN 0.869 nan 8.190 nan 0.000 0.447 204 R N 5.051 125.474 120.500 -0.129 0.000 2.371 204 R HA 0.540 4.880 4.340 0.000 0.000 0.312 204 R C -0.906 175.323 176.300 -0.119 0.000 0.980 204 R CA -0.523 55.515 56.100 -0.104 0.000 0.867 204 R CB 0.825 31.081 30.300 -0.073 0.000 1.163 204 R HN 0.691 nan 8.270 nan 0.000 0.492 205 I N 3.850 124.358 120.570 -0.104 0.000 2.556 205 I HA 0.157 4.327 4.170 0.000 0.000 0.284 205 I C 0.948 176.997 176.117 -0.114 0.000 1.114 205 I CA -0.227 61.004 61.300 -0.115 0.000 1.418 205 I CB 1.314 39.270 38.000 -0.073 0.000 1.394 205 I HN 0.675 nan 8.210 nan 0.000 0.552 206 A N 4.662 127.374 122.820 -0.180 0.000 2.520 206 A HA 0.071 4.391 4.320 0.000 0.000 0.235 206 A C 1.490 179.054 177.584 -0.035 0.000 1.065 206 A CA 0.362 52.324 52.037 -0.126 0.000 0.764 206 A CB 0.184 19.092 19.000 -0.153 0.000 1.002 206 A HN 0.945 nan 8.150 nan 0.000 0.502 207 S N 1.728 117.424 115.700 -0.006 0.000 2.382 207 S HA -0.198 4.272 4.470 0.000 0.000 0.228 207 S C 1.631 176.243 174.600 0.019 0.000 1.027 207 S CA 1.592 59.797 58.200 0.009 0.000 0.991 207 S CB -0.323 62.886 63.200 0.015 0.000 0.823 207 S HN 0.750 nan 8.310 nan 0.000 0.469 208 K N 0.832 121.252 120.400 0.034 0.000 2.209 208 K HA 0.065 4.386 4.320 0.000 0.000 0.204 208 K C -0.040 176.583 176.600 0.038 0.000 1.048 208 K CA 0.531 56.843 56.287 0.042 0.000 0.940 208 K CB -0.356 32.180 32.500 0.061 0.000 0.729 208 K HN 0.286 nan 8.250 nan 0.000 0.451 209 V N 1.929 121.866 119.914 0.037 0.000 2.529 209 V HA 0.029 4.149 4.120 0.000 0.000 0.292 209 V C 1.015 177.120 176.094 0.018 0.000 1.028 209 V CA -0.199 62.119 62.300 0.030 0.000 1.074 209 V CB 0.660 32.495 31.823 0.020 0.000 0.958 209 V HN 0.277 nan 8.190 nan 0.000 0.481 210 G N 3.229 112.039 108.800 0.018 0.000 2.599 210 G HA2 0.416 4.376 3.960 0.000 0.000 0.264 210 G HA3 0.416 4.376 3.960 0.000 0.000 0.264 210 G C 1.091 175.997 174.900 0.010 0.000 1.200 210 G CA -0.015 45.093 45.100 0.014 0.000 0.896 210 G HN 1.002 nan 8.290 nan 0.000 0.536 211 A N 0.070 122.896 122.820 0.010 0.000 1.940 211 A HA -0.125 4.195 4.320 0.000 0.000 0.219 211 A C 2.347 179.934 177.584 0.005 0.000 1.176 211 A CA 1.972 54.015 52.037 0.009 0.000 0.631 211 A CB -0.450 18.556 19.000 0.011 0.000 0.814 211 A HN 0.683 nan 8.150 nan 0.000 0.446 212 R N -0.338 120.165 120.500 0.006 0.000 2.070 212 R HA -0.160 4.180 4.340 0.000 0.000 0.233 212 R C 2.289 178.591 176.300 0.002 0.000 1.137 212 R CA 2.024 58.126 56.100 0.004 0.000 0.945 212 R CB -0.284 30.019 30.300 0.005 0.000 0.845 212 R HN 0.518 nan 8.270 nan 0.000 0.430 213 K N 0.020 120.423 120.400 0.004 0.000 2.155 213 K HA -0.087 4.233 4.320 0.000 0.000 0.203 213 K C 2.215 178.814 176.600 -0.001 0.000 1.052 213 K CA 0.969 57.259 56.287 0.004 0.000 0.948 213 K CB 0.090 32.596 32.500 0.010 0.000 0.728 213 K HN 0.127 nan 8.250 nan 0.000 0.448 214 R N 0.422 120.921 120.500 -0.002 0.000 2.096 214 R HA -0.147 4.193 4.340 0.000 0.000 0.235 214 R C 2.204 178.496 176.300 -0.014 0.000 1.127 214 R CA 1.654 57.749 56.100 -0.009 0.000 0.968 214 R CB -0.085 30.212 30.300 -0.005 0.000 0.861 214 R HN 0.345 nan 8.270 nan 0.000 0.440 215 E N 0.673 120.867 120.200 -0.010 0.000 2.077 215 E HA -0.198 4.152 4.350 0.000 0.000 0.193 215 E C 1.932 178.522 176.600 -0.016 0.000 0.989 215 E CA 1.103 57.495 56.400 -0.013 0.000 0.800 215 E CB 0.162 29.857 29.700 -0.008 0.000 0.746 215 E HN 0.242 nan 8.360 nan 0.000 0.452 216 R N -0.039 120.454 120.500 -0.012 0.000 2.090 216 R HA -0.041 4.299 4.340 0.000 0.000 0.228 216 R C 2.457 178.747 176.300 -0.016 0.000 1.110 216 R CA 1.147 57.239 56.100 -0.012 0.000 0.973 216 R CB -0.149 30.147 30.300 -0.007 0.000 0.869 216 R HN 0.289 nan 8.270 nan 0.000 0.440 217 I N 0.717 121.276 120.570 -0.018 0.000 2.202 217 I HA -0.225 3.945 4.170 0.000 0.000 0.242 217 I C 2.064 178.160 176.117 -0.035 0.000 1.091 217 I CA 1.373 62.658 61.300 -0.025 0.000 1.368 217 I CB -0.236 37.747 38.000 -0.028 0.000 1.058 217 I HN 0.173 nan 8.210 nan 0.000 0.410 218 E N 0.855 121.032 120.200 -0.038 0.000 2.085 218 E HA -0.285 4.065 4.350 0.000 0.000 0.194 218 E C 2.045 178.618 176.600 -0.045 0.000 0.994 218 E CA 1.749 58.121 56.400 -0.047 0.000 0.801 218 E CB -0.127 29.543 29.700 -0.049 0.000 0.743 218 E HN 0.636 nan 8.360 nan 0.000 0.453 219 E N 0.794 120.973 120.200 -0.035 0.000 2.152 219 E HA -0.208 4.142 4.350 0.000 0.000 0.192 219 E C 1.854 178.436 176.600 -0.029 0.000 0.983 219 E CA 1.094 57.475 56.400 -0.032 0.000 0.818 219 E CB -0.046 29.639 29.700 -0.025 0.000 0.758 219 E HN 0.077 nan 8.360 nan 0.000 0.467 220 E N 0.693 120.876 120.200 -0.027 0.000 2.285 220 E HA 0.009 4.359 4.350 0.000 0.000 0.194 220 E C 1.827 178.408 176.600 -0.030 0.000 0.997 220 E CA 1.054 57.439 56.400 -0.024 0.000 0.845 220 E CB -0.021 29.666 29.700 -0.020 0.000 0.782 220 E HN 0.417 nan 8.360 nan 0.000 0.491 221 A N 0.361 123.157 122.820 -0.040 0.000 1.930 221 A HA -0.117 4.203 4.320 0.000 0.000 0.215 221 A C 2.088 179.642 177.584 -0.050 0.000 1.176 221 A CA 1.311 53.317 52.037 -0.051 0.000 0.632 221 A CB -0.387 18.573 19.000 -0.066 0.000 0.819 221 A HN 0.316 nan 8.150 nan 0.000 0.445 222 E N -0.018 120.154 120.200 -0.047 0.000 2.072 222 E HA -0.205 4.145 4.350 0.000 0.000 0.191 222 E C 0.973 177.555 176.600 -0.030 0.000 0.985 222 E CA 1.269 57.644 56.400 -0.042 0.000 0.801 222 E CB -0.095 29.579 29.700 -0.042 0.000 0.750 222 E HN 0.517 nan 8.360 nan 0.000 0.452 223 D N -0.301 120.084 120.400 -0.026 0.000 2.269 223 D HA -0.072 4.568 4.640 0.000 0.000 0.208 223 D C 1.193 177.483 176.300 -0.016 0.000 0.963 223 D CA 0.887 54.876 54.000 -0.019 0.000 0.864 223 D CB 0.232 41.022 40.800 -0.017 0.000 0.936 223 D HN 0.219 nan 8.370 nan 0.000 0.505 224 A N -0.175 122.632 122.820 -0.020 0.000 2.308 224 A HA 0.434 4.754 4.320 0.000 0.000 0.217 224 A C 1.602 179.177 177.584 -0.015 0.000 1.216 224 A CA 0.719 52.746 52.037 -0.017 0.000 0.864 224 A CB 0.024 19.012 19.000 -0.021 0.000 0.902 224 A HN 0.169 nan 8.150 nan 0.000 0.499 225 G N -0.364 108.426 108.800 -0.017 0.000 2.176 225 G HA2 -0.231 3.729 3.960 0.000 0.000 0.252 225 G HA3 -0.231 3.729 3.960 0.000 0.000 0.252 225 G C -0.051 174.839 174.900 -0.018 0.000 1.024 225 G CA 0.520 45.615 45.100 -0.009 0.000 0.755 225 G HN 0.544 nan 8.290 nan 0.000 0.507 226 I N -0.153 120.388 120.570 -0.049 0.000 2.404 226 I HA 0.449 4.619 4.170 0.000 0.000 0.293 226 I C 0.735 176.771 176.117 -0.136 0.000 0.992 226 I CA -1.069 60.173 61.300 -0.097 0.000 1.149 226 I CB 1.635 39.574 38.000 -0.102 0.000 1.315 226 I HN 0.163 nan 8.210 nan 0.000 0.446 227 R N 5.159 125.525 120.500 -0.223 0.000 2.441 227 R HA 0.527 4.867 4.340 0.000 0.000 0.284 227 R C -1.322 174.821 176.300 -0.262 0.000 1.070 227 R CA -0.397 55.562 56.100 -0.235 0.000 1.047 227 R CB 1.162 31.284 30.300 -0.296 0.000 1.016 227 R HN 0.490 nan 8.270 nan 0.000 0.477 228 V N 7.176 126.979 119.914 -0.185 0.000 2.350 228 V HA 0.112 4.232 4.120 0.000 0.000 0.276 228 V C 1.303 177.308 176.094 -0.150 0.000 1.028 228 V CA -0.415 61.789 62.300 -0.161 0.000 0.860 228 V CB 1.452 33.207 31.823 -0.113 0.000 0.990 228 V HN 0.881 nan 8.190 nan 0.000 0.453 229 L N 3.572 124.693 121.223 -0.170 0.000 2.131 229 L HA -0.043 4.297 4.340 0.000 0.000 0.210 229 L C 1.107 177.959 176.870 -0.031 0.000 1.092 229 L CA 1.019 55.778 54.840 -0.135 0.000 0.759 229 L CB -0.146 41.805 42.059 -0.179 0.000 0.903 229 L HN 0.863 nan 8.230 nan 0.000 0.435 230 N N 0.089 118.775 118.700 -0.024 0.000 2.898 230 N HA 0.292 5.032 4.740 0.000 0.000 0.245 230 N C -2.839 172.685 175.510 0.022 0.000 1.185 230 N CA -1.477 51.588 53.050 0.026 0.000 0.879 230 N CB 0.530 39.028 38.487 0.019 0.000 1.157 230 N HN 0.019 nan 8.380 nan 0.000 0.503 231 P HA 0.296 nan 4.420 nan 0.000 0.283 231 P C -0.430 176.894 177.300 0.041 0.000 1.271 231 P CA -0.174 62.910 63.100 -0.026 0.000 0.841 231 P CB 1.154 32.768 31.700 -0.143 0.000 1.122 232 T N 1.351 115.894 114.554 -0.017 0.000 2.856 232 T HA 0.258 4.608 4.350 0.000 0.000 0.292 232 T C -0.510 174.178 174.700 -0.020 0.000 0.980 232 T CA 0.353 62.484 62.100 0.051 0.000 1.091 232 T CB -0.209 68.669 68.868 0.016 0.000 0.936 232 T HN 0.173 nan 8.240 nan 0.000 0.503 233 Y N 2.369 122.666 120.300 -0.005 0.000 2.434 233 Y HA 0.433 4.983 4.550 0.000 0.000 0.341 233 Y C 0.231 176.129 175.900 -0.002 0.000 0.965 233 Y CA -0.757 57.342 58.100 -0.003 0.000 1.205 233 Y CB 0.423 38.883 38.460 -0.000 0.000 1.121 233 Y HN 0.325 nan 8.280 nan 0.000 0.507 234 V N 2.899 122.848 119.914 0.058 0.000 2.716 234 V HA 0.317 4.437 4.120 0.000 0.000 0.304 234 V C -0.310 175.811 176.094 0.045 0.000 1.053 234 V CA -1.304 61.021 62.300 0.041 0.000 0.984 234 V CB 1.666 33.491 31.823 0.004 0.000 1.021 234 V HN 0.513 nan 8.190 nan 0.000 0.467 235 E N 2.102 122.325 120.200 0.038 0.000 2.070 235 E HA 0.441 4.791 4.350 0.000 0.000 0.282 235 E C -0.443 176.169 176.600 0.020 0.000 1.104 235 E CA 0.014 56.434 56.400 0.034 0.000 0.876 235 E CB 0.850 30.567 29.700 0.028 0.000 1.055 235 E HN 0.421 nan 8.360 nan 0.000 0.401 236 V N 0.000 119.925 119.914 0.018 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.305 62.300 0.009 0.000 1.235 236 V CB 0.000 31.823 31.823 0.001 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556