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 2kai_1_B DATA FIRST_RESID 95 DATA SEQUENCE DGKDYSHDLM LLRLQSPAKI TDAVKVLELP TXQEPEXLGS TcEASGWGSI DATA SEQUENCE EPPDFEFPDE IQCVQLTLLQ NTFcADAHPD KVTESMLcAY LPGKDTcMGD DATA SEQUENCE SGGPLIcNGX XXXMWQGITS WGHTPcSANK PSIYTKLIFY LDWIDDTITE DATA SEQUENCE NP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 95 D C 0.000 176.238 176.300 -0.104 0.000 2.045 95 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 95 D CB 0.000 40.757 40.800 -0.072 0.000 0.688 96 G N 3.591 112.338 108.800 -0.087 0.000 3.645 96 G HA2 -0.335 3.626 3.960 0.002 0.000 0.296 96 G HA3 -0.335 3.626 3.960 0.002 0.000 0.296 96 G C 0.630 175.438 174.900 -0.152 0.000 1.048 96 G CA 1.851 46.892 45.100 -0.099 0.000 0.970 96 G HN 0.553 nan 8.290 nan 0.000 1.298 97 K N -0.234 120.034 120.400 -0.221 0.000 3.253 97 K HA 0.461 4.782 4.320 0.002 0.000 0.174 97 K C -1.382 174.798 176.600 -0.700 0.000 1.071 97 K CA -0.567 55.495 56.287 -0.375 0.000 0.836 97 K CB 0.992 33.328 32.500 -0.273 0.000 0.922 97 K HN 0.202 nan 8.250 nan 0.000 0.565 98 D N 1.032 121.074 120.400 -0.597 0.000 2.193 98 D HA 0.129 4.771 4.640 0.002 0.000 0.244 98 D C -0.516 175.348 176.300 -0.727 0.000 1.064 98 D CA -0.695 52.906 54.000 -0.664 0.000 0.845 98 D CB 0.738 41.355 40.800 -0.305 0.000 1.148 98 D HN 0.318 nan 8.370 nan 0.000 0.464 99 Y N 1.481 121.559 120.300 -0.369 0.000 2.871 99 Y HA 0.203 4.755 4.550 0.002 0.000 0.378 99 Y C 1.056 176.896 175.900 -0.101 0.000 1.069 99 Y CA -0.441 57.448 58.100 -0.352 0.000 1.662 99 Y CB 0.005 37.905 38.460 -0.933 0.000 1.561 99 Y HN 0.065 nan 8.280 nan 0.000 0.483 100 S N -0.054 115.598 115.700 -0.080 0.000 2.593 100 S HA 0.375 4.847 4.470 0.002 0.000 0.297 100 S C -0.210 174.299 174.600 -0.152 0.000 1.112 100 S CA -0.442 57.667 58.200 -0.151 0.000 1.043 100 S CB 0.311 63.292 63.200 -0.364 0.000 1.054 100 S HN 0.591 nan 8.310 nan 0.000 0.516 101 H N 0.669 119.762 119.070 0.038 0.000 2.839 101 H HA -0.127 4.431 4.556 0.003 0.000 0.298 101 H C -0.667 174.545 175.328 -0.194 0.000 1.224 101 H CA 0.849 56.839 56.048 -0.098 0.000 1.144 101 H CB -1.657 28.062 29.762 -0.073 0.000 1.372 101 H HN 0.530 nan 8.280 nan 0.000 0.408 102 D N 0.903 121.284 120.400 -0.031 0.000 2.522 102 D HA 0.402 5.043 4.640 0.002 0.000 0.218 102 D C -0.244 176.008 176.300 -0.079 0.000 1.149 102 D CA -0.293 53.697 54.000 -0.016 0.000 0.981 102 D CB -0.176 40.673 40.800 0.081 0.000 1.041 102 D HN 0.213 nan 8.370 nan 0.000 0.518 103 L N 3.297 124.430 121.223 -0.149 0.000 2.611 103 L HA 0.486 4.828 4.340 0.002 0.000 0.260 103 L C -1.885 174.940 176.870 -0.075 0.000 0.924 103 L CA -0.376 54.364 54.840 -0.166 0.000 0.901 103 L CB 1.865 43.611 42.059 -0.523 0.000 1.369 103 L HN 0.257 nan 8.230 nan 0.000 0.415 104 M N 5.256 124.929 119.600 0.122 0.000 2.322 104 M HA 0.504 4.986 4.480 0.002 0.000 0.285 104 M C -2.127 174.337 176.300 0.274 0.000 1.119 104 M CA -0.467 54.964 55.300 0.219 0.000 0.953 104 M CB 1.840 34.511 32.600 0.118 0.000 1.701 104 M HN 0.589 nan 8.290 nan 0.000 0.479 105 L N 4.494 125.901 121.223 0.307 0.000 2.307 105 L HA 0.534 4.876 4.340 0.002 0.000 0.282 105 L C -1.313 175.616 176.870 0.098 0.000 1.051 105 L CA -0.944 53.991 54.840 0.157 0.000 0.804 105 L CB 1.626 43.702 42.059 0.027 0.000 1.197 105 L HN 0.587 nan 8.230 nan 0.000 0.431 106 L N 4.610 125.877 121.223 0.072 0.000 2.298 106 L HA 0.394 4.736 4.340 0.002 0.000 0.284 106 L C 0.068 176.956 176.870 0.030 0.000 1.013 106 L CA -0.048 54.821 54.840 0.050 0.000 0.824 106 L CB 1.308 43.397 42.059 0.050 0.000 1.221 106 L HN 0.453 nan 8.230 nan 0.000 0.418 107 R N 4.506 125.016 120.500 0.017 0.000 2.220 107 R HA 0.357 4.698 4.340 0.002 0.000 0.340 107 R C -0.547 175.758 176.300 0.008 0.000 1.076 107 R CA -0.591 55.513 56.100 0.007 0.000 0.920 107 R CB 0.267 30.565 30.300 -0.002 0.000 1.062 107 R HN 0.591 nan 8.270 nan 0.000 0.469 108 L N 4.499 125.728 121.223 0.009 0.000 2.578 108 L HA -0.154 4.187 4.340 0.002 0.000 0.279 108 L C 2.026 178.898 176.870 0.003 0.000 1.227 108 L CA 0.448 55.292 54.840 0.007 0.000 0.900 108 L CB 0.373 42.436 42.059 0.007 0.000 1.144 108 L HN 0.789 nan 8.230 nan 0.000 0.496 109 Q N 2.253 122.054 119.800 0.002 0.000 2.103 109 Q HA -0.254 4.088 4.340 0.002 0.000 0.213 109 Q C 0.643 176.643 176.000 -0.001 0.000 1.008 109 Q CA 2.169 57.972 55.803 -0.000 0.000 0.879 109 Q CB 0.168 28.905 28.738 -0.002 0.000 0.946 109 Q HN 0.682 nan 8.270 nan 0.000 0.413 110 S N -0.636 115.064 115.700 -0.001 0.000 2.569 110 S HA 0.534 5.005 4.470 0.002 0.000 0.280 110 S C -2.724 171.876 174.600 0.000 0.000 1.111 110 S CA -1.702 56.497 58.200 -0.001 0.000 0.887 110 S CB 1.671 64.870 63.200 -0.002 0.000 1.095 110 S HN 0.139 nan 8.310 nan 0.000 0.476 111 P HA 0.337 nan 4.420 nan 0.000 0.269 111 P C -0.769 176.533 177.300 0.003 0.000 1.215 111 P CA -0.314 62.788 63.100 0.002 0.000 0.780 111 P CB 0.169 31.871 31.700 0.002 0.000 0.898 112 A N 2.139 124.962 122.820 0.004 0.000 2.386 112 A HA 0.219 4.540 4.320 0.002 0.000 0.248 112 A C 0.350 177.937 177.584 0.004 0.000 1.082 112 A CA -0.348 51.692 52.037 0.004 0.000 0.789 112 A CB -0.069 18.935 19.000 0.006 0.000 1.025 112 A HN 0.546 nan 8.150 nan 0.000 0.490 113 K N 2.937 123.339 120.400 0.003 0.000 2.266 113 K HA 0.292 4.614 4.320 0.002 0.000 0.274 113 K C -0.568 176.035 176.600 0.004 0.000 1.090 113 K CA -0.583 55.706 56.287 0.003 0.000 0.925 113 K CB 0.081 32.582 32.500 0.002 0.000 1.225 113 K HN 0.580 nan 8.250 nan 0.000 0.458 114 I N 5.105 125.677 120.570 0.004 0.000 2.664 114 I HA -0.068 4.104 4.170 0.002 0.000 0.284 114 I C 1.036 177.155 176.117 0.004 0.000 1.154 114 I CA 0.678 61.981 61.300 0.005 0.000 1.402 114 I CB -0.695 37.308 38.000 0.006 0.000 1.395 114 I HN 0.745 nan 8.210 nan 0.000 0.545 115 T N 1.649 116.206 114.554 0.004 0.000 2.676 115 T HA 0.367 4.719 4.350 0.002 0.000 0.269 115 T C 0.643 175.345 174.700 0.003 0.000 0.952 115 T CA -0.645 61.458 62.100 0.004 0.000 1.040 115 T CB 1.771 70.641 68.868 0.005 0.000 1.352 115 T HN 0.444 nan 8.240 nan 0.000 0.554 116 D N 0.014 120.416 120.400 0.004 0.000 2.347 116 D HA 0.210 4.851 4.640 0.002 0.000 0.215 116 D C 1.692 177.994 176.300 0.003 0.000 0.976 116 D CA 0.857 54.858 54.000 0.003 0.000 0.884 116 D CB 0.015 40.816 40.800 0.003 0.000 0.915 116 D HN 0.643 nan 8.370 nan 0.000 0.526 117 A N 0.032 122.856 122.820 0.006 0.000 2.229 117 A HA 0.207 4.529 4.320 0.002 0.000 0.211 117 A C 0.779 178.370 177.584 0.011 0.000 1.193 117 A CA 0.050 52.094 52.037 0.011 0.000 0.879 117 A CB 0.873 19.884 19.000 0.017 0.000 0.911 117 A HN 0.036 nan 8.150 nan 0.000 0.492 118 V N 2.095 122.014 119.914 0.007 0.000 2.340 118 V HA 0.320 4.441 4.120 0.002 0.000 0.277 118 V C -0.579 175.515 176.094 -0.000 0.000 1.017 118 V CA -0.661 61.642 62.300 0.005 0.000 0.820 118 V CB 0.803 32.631 31.823 0.008 0.000 1.028 118 V HN 0.322 nan 8.190 nan 0.000 0.436 119 K N 2.461 122.856 120.400 -0.007 0.000 2.295 119 K HA 0.788 5.109 4.320 0.002 0.000 0.239 119 K C -1.039 175.553 176.600 -0.015 0.000 0.991 119 K CA -0.979 55.303 56.287 -0.008 0.000 0.845 119 K CB 3.062 35.556 32.500 -0.009 0.000 1.197 119 K HN 0.278 nan 8.250 nan 0.000 0.441 120 V N 2.235 122.148 119.914 -0.002 0.000 2.481 120 V HA 0.255 4.376 4.120 0.002 0.000 0.286 120 V C -0.029 176.070 176.094 0.009 0.000 1.042 120 V CA -0.797 61.507 62.300 0.006 0.000 0.928 120 V CB 1.288 33.130 31.823 0.032 0.000 0.986 120 V HN 0.538 nan 8.190 nan 0.000 0.462 121 L N 4.600 125.818 121.223 -0.009 0.000 2.265 121 L HA 0.425 4.767 4.340 0.002 0.000 0.288 121 L C 0.331 177.352 176.870 0.252 0.000 1.058 121 L CA -0.297 54.560 54.840 0.028 0.000 0.809 121 L CB 0.983 42.882 42.059 -0.267 0.000 1.179 121 L HN 0.717 nan 8.230 nan 0.000 0.429 122 E N 3.869 124.211 120.200 0.236 0.000 2.331 122 E HA 0.209 4.560 4.350 0.002 0.000 0.272 122 E C -0.675 176.106 176.600 0.301 0.000 1.036 122 E CA -0.988 55.554 56.400 0.235 0.000 0.864 122 E CB 1.354 31.133 29.700 0.131 0.000 1.035 122 E HN 0.294 nan 8.360 nan 0.000 0.408 123 L N 3.947 125.283 121.223 0.190 0.000 2.506 123 L HA 0.076 4.418 4.340 0.002 0.000 0.281 123 L C -1.939 174.933 176.870 0.003 0.000 1.228 123 L CA -1.367 53.486 54.840 0.021 0.000 0.850 123 L CB -0.688 41.357 42.059 -0.024 0.000 1.110 123 L HN 0.435 nan 8.230 nan 0.000 0.496 124 P HA 0.242 nan 4.420 nan 0.000 0.271 124 P C -0.658 176.631 177.300 -0.018 0.000 1.218 124 P CA -0.339 62.740 63.100 -0.035 0.000 0.780 124 P CB 0.511 32.165 31.700 -0.076 0.000 0.901 128 E N 2.768 122.970 120.200 0.002 0.000 2.392 128 E HA 0.240 4.591 4.350 0.002 0.000 0.264 128 E C -2.224 174.377 176.600 0.001 0.000 1.024 128 E CA -1.003 55.400 56.400 0.004 0.000 0.903 128 E CB 0.617 30.324 29.700 0.011 0.000 0.963 128 E HN 0.168 nan 8.360 nan 0.000 0.432 129 P HA 0.159 nan 4.420 nan 0.000 0.276 129 P C -0.774 176.521 177.300 -0.009 0.000 1.244 129 P CA -0.280 62.816 63.100 -0.007 0.000 0.801 129 P CB 0.806 32.498 31.700 -0.013 0.000 1.006 133 G N 1.093 109.853 108.800 -0.066 0.000 2.179 133 G HA2 -0.269 3.692 3.960 0.002 0.000 0.260 133 G HA3 -0.269 3.692 3.960 0.002 0.000 0.260 133 G C 0.374 175.243 174.900 -0.051 0.000 0.977 133 G CA 0.447 45.509 45.100 -0.064 0.000 0.641 133 G HN 0.520 nan 8.290 nan 0.000 0.533 134 S N 0.458 116.129 115.700 -0.048 0.000 2.569 134 S HA 0.424 4.895 4.470 0.002 0.000 0.274 134 S C 0.704 175.273 174.600 -0.051 0.000 1.353 134 S CA 0.806 58.980 58.200 -0.043 0.000 1.023 134 S CB 0.879 64.055 63.200 -0.041 0.000 0.876 134 S HN 0.416 nan 8.310 nan 0.000 0.540 135 T N 2.865 117.392 114.554 -0.045 0.000 2.762 135 T HA 0.336 4.688 4.350 0.002 0.000 0.303 135 T C 0.067 174.731 174.700 -0.059 0.000 0.977 135 T CA -0.424 61.644 62.100 -0.052 0.000 0.961 135 T CB -0.421 68.420 68.868 -0.045 0.000 0.944 135 T HN 0.609 nan 8.240 nan 0.000 0.481 136 c N 2.926 121.478 118.600 -0.080 0.000 2.335 136 c HA 0.632 5.203 4.570 0.002 0.000 0.363 136 c C 0.645 174.680 174.090 -0.091 0.000 1.198 136 c CA -0.980 55.295 56.329 -0.090 0.000 2.279 136 c CB 0.708 43.132 42.510 -0.144 0.000 2.334 136 c HN 0.835 nan 8.230 nan 0.000 0.559 137 E N 0.532 120.685 120.200 -0.080 0.000 2.210 137 E HA 0.615 4.966 4.350 0.002 0.000 0.266 137 E C -0.963 175.594 176.600 -0.072 0.000 0.883 137 E CA -0.257 56.098 56.400 -0.076 0.000 0.761 137 E CB 1.537 31.199 29.700 -0.063 0.000 1.156 137 E HN 0.859 nan 8.360 nan 0.000 0.412 138 A N 2.718 125.501 122.820 -0.061 0.000 2.320 138 A HA 0.747 5.069 4.320 0.002 0.000 0.334 138 A C -0.603 176.947 177.584 -0.056 0.000 1.147 138 A CA -0.400 51.624 52.037 -0.022 0.000 0.820 138 A CB 1.356 20.390 19.000 0.056 0.000 1.218 138 A HN 0.666 nan 8.150 nan 0.000 0.482 139 S N -0.563 115.089 115.700 -0.080 0.000 2.661 139 S HA 0.987 5.459 4.470 0.002 0.000 0.285 139 S C -0.156 174.329 174.600 -0.191 0.000 1.138 139 S CA -0.244 57.861 58.200 -0.159 0.000 0.855 139 S CB 1.486 64.553 63.200 -0.222 0.000 1.136 139 S HN 2.590 nan 8.310 nan 0.000 0.484 140 G N -0.742 107.862 108.800 -0.327 0.000 2.361 140 G HA2 0.274 4.235 3.960 0.002 0.000 0.305 140 G HA3 0.274 4.235 3.960 0.002 0.000 0.305 140 G C -1.188 173.553 174.900 -0.266 0.000 1.367 140 G CA -0.732 44.165 45.100 -0.338 0.000 0.951 140 G HN 0.656 nan 8.290 nan 0.000 0.615 141 W N 0.923 122.249 121.300 0.044 0.000 3.132 141 W HA 0.383 5.044 4.660 0.002 0.000 0.364 141 W C 1.264 177.865 176.519 0.136 0.000 1.129 141 W CA 0.004 57.389 57.345 0.067 0.000 1.815 141 W CB 0.716 30.201 29.460 0.042 0.000 1.099 141 W HN 0.862 nan 8.180 nan 0.000 0.605 142 G N 0.836 109.809 108.800 0.288 0.000 2.684 142 G HA2 0.049 4.011 3.960 0.002 0.000 0.255 142 G HA3 0.049 4.011 3.960 0.002 0.000 0.255 142 G C 0.194 175.251 174.900 0.262 0.000 1.219 142 G CA -0.285 45.004 45.100 0.315 0.000 0.901 142 G HN -0.070 nan 8.290 nan 0.000 0.548 143 S N -0.903 114.900 115.700 0.171 0.000 2.642 143 S HA -0.106 4.365 4.470 0.002 0.000 0.308 143 S C 1.661 176.236 174.600 -0.042 0.000 1.255 143 S CA 0.258 58.348 58.200 -0.183 0.000 1.057 143 S CB -0.278 62.794 63.200 -0.213 0.000 0.785 143 S HN 0.654 nan 8.310 nan 0.000 0.500 144 I N 1.014 121.544 120.570 -0.066 0.000 3.684 144 I HA 0.385 4.556 4.170 0.002 0.000 0.304 144 I C -0.025 176.079 176.117 -0.022 0.000 1.278 144 I CA 0.043 61.330 61.300 -0.022 0.000 1.272 144 I CB 0.024 38.017 38.000 -0.013 0.000 1.029 144 I HN 0.350 nan 8.210 nan 0.000 0.458 145 E N 2.120 122.301 120.200 -0.032 0.000 2.238 145 E HA 0.393 4.745 4.350 0.002 0.000 0.267 145 E C -2.094 174.518 176.600 0.019 0.000 0.887 145 E CA -1.859 54.527 56.400 -0.023 0.000 0.769 145 E CB 2.108 31.767 29.700 -0.068 0.000 1.187 145 E HN -0.069 nan 8.360 nan 0.000 0.416 146 P HA -0.025 nan 4.420 nan 0.000 0.198 146 P C -1.858 175.374 177.300 -0.115 0.000 1.020 146 P CA 1.092 64.186 63.100 -0.009 0.000 0.835 146 P CB -0.789 30.900 31.700 -0.018 0.000 0.659 147 P HA 0.211 nan 4.420 nan 0.000 0.270 147 P C -0.962 176.062 177.300 -0.460 0.000 1.754 147 P CA -0.258 62.601 63.100 -0.401 0.000 1.202 147 P CB -0.586 31.012 31.700 -0.172 0.000 1.592 148 D N 1.034 121.281 120.400 -0.254 0.000 3.630 148 D HA -0.118 4.523 4.640 0.002 0.000 0.263 148 D C 0.112 176.273 176.300 -0.231 0.000 1.483 148 D CA 1.136 55.037 54.000 -0.166 0.000 1.036 148 D CB -0.713 40.026 40.800 -0.102 0.000 1.204 148 D HN 0.096 nan 8.370 nan 0.000 0.644 149 F N 1.289 121.178 119.950 -0.103 0.000 2.382 149 F HA 0.245 4.774 4.527 0.003 0.000 0.331 149 F C 1.199 176.769 175.800 -0.382 0.000 1.121 149 F CA -0.400 57.438 58.000 -0.269 0.000 1.183 149 F CB 0.818 39.653 39.000 -0.276 0.000 1.207 149 F HN 0.120 nan 8.300 nan 0.000 0.555 150 E N 2.604 122.587 120.200 -0.362 0.000 2.294 150 E HA 0.337 4.689 4.350 0.002 0.000 0.272 150 E C -1.948 174.393 176.600 -0.432 0.000 0.896 150 E CA -0.526 55.686 56.400 -0.314 0.000 0.802 150 E CB 0.775 30.408 29.700 -0.111 0.000 1.267 150 E HN 0.344 nan 8.360 nan 0.000 0.406 151 F N 4.875 124.877 119.950 0.087 0.000 2.405 151 F HA 0.407 4.936 4.527 0.003 0.000 0.355 151 F C -1.702 174.148 175.800 0.084 0.000 1.121 151 F CA -1.873 56.174 58.000 0.078 0.000 1.112 151 F CB 0.721 39.752 39.000 0.051 0.000 1.126 151 F HN 0.310 nan 8.300 nan 0.000 0.481 152 P HA 0.187 nan 4.420 nan 0.000 0.276 152 P C -0.045 177.392 177.300 0.228 0.000 1.252 152 P CA -0.264 62.946 63.100 0.184 0.000 0.802 152 P CB 1.404 33.206 31.700 0.170 0.000 1.035 153 D N -0.718 119.790 120.400 0.179 0.000 2.197 153 D HA -0.049 4.593 4.640 0.002 0.000 0.212 153 D C 0.426 176.896 176.300 0.284 0.000 0.963 153 D CA 1.073 55.172 54.000 0.165 0.000 0.864 153 D CB 0.174 41.033 40.800 0.097 0.000 1.009 153 D HN 0.502 nan 8.370 nan 0.000 0.479 154 E N 1.366 121.718 120.200 0.253 0.000 2.227 154 E HA 0.075 4.426 4.350 0.002 0.000 0.282 154 E C 0.178 176.900 176.600 0.203 0.000 1.015 154 E CA -0.636 55.916 56.400 0.253 0.000 0.823 154 E CB 1.486 31.261 29.700 0.125 0.000 1.081 154 E HN 0.163 nan 8.360 nan 0.000 0.396 155 I N 2.645 123.271 120.570 0.092 0.000 2.752 155 I HA -0.162 4.009 4.170 0.002 0.000 0.286 155 I C -0.252 175.715 176.117 -0.250 0.000 1.180 155 I CA 0.346 61.370 61.300 -0.461 0.000 1.404 155 I CB 0.136 37.671 38.000 -0.775 0.000 1.389 155 I HN 0.430 nan 8.210 nan 0.000 0.549 156 Q N 5.835 125.509 119.800 -0.210 0.000 2.227 156 Q HA 0.438 4.779 4.340 0.002 0.000 0.245 156 Q C -1.134 174.777 176.000 -0.147 0.000 0.926 156 Q CA -0.095 55.636 55.803 -0.120 0.000 0.895 156 Q CB 1.776 30.483 28.738 -0.052 0.000 1.230 156 Q HN 0.683 nan 8.270 nan 0.000 0.450 157 C N 1.387 120.622 119.300 -0.108 0.000 2.498 157 C HA 0.797 5.258 4.460 0.002 0.000 0.316 157 C C -0.642 174.303 174.990 -0.076 0.000 1.209 157 C CA -0.676 58.281 59.018 -0.102 0.000 1.518 157 C CB 1.396 29.076 27.740 -0.100 0.000 2.147 157 C HN 0.640 nan 8.230 nan 0.000 0.483 158 V N 3.313 123.186 119.914 -0.067 0.000 2.960 158 V HA 0.605 4.726 4.120 0.002 0.000 0.315 158 V C -0.897 175.151 176.094 -0.076 0.000 1.087 158 V CA -0.286 61.973 62.300 -0.069 0.000 0.982 158 V CB 2.224 34.018 31.823 -0.047 0.000 1.039 158 V HN 0.931 nan 8.190 nan 0.000 0.437 159 Q N 3.288 123.029 119.800 -0.098 0.000 2.341 159 Q HA 0.687 5.028 4.340 0.002 0.000 0.268 159 Q C -1.374 174.561 176.000 -0.108 0.000 1.013 159 Q CA -0.222 55.521 55.803 -0.100 0.000 0.798 159 Q CB 1.591 30.270 28.738 -0.098 0.000 1.253 159 Q HN 0.683 nan 8.270 nan 0.000 0.457 160 L N 0.953 122.122 121.223 -0.090 0.000 2.298 160 L HA 0.723 5.064 4.340 0.002 0.000 0.268 160 L C -0.191 176.640 176.870 -0.066 0.000 1.010 160 L CA -1.040 53.761 54.840 -0.065 0.000 0.812 160 L CB 2.172 44.183 42.059 -0.079 0.000 1.331 160 L HN 0.437 nan 8.230 nan 0.000 0.450 161 T N 1.458 115.987 114.554 -0.041 0.000 2.829 161 T HA 0.387 4.738 4.350 0.002 0.000 0.280 161 T C -0.571 174.074 174.700 -0.092 0.000 0.999 161 T CA -0.412 61.652 62.100 -0.060 0.000 0.983 161 T CB 1.720 70.567 68.868 -0.035 0.000 0.968 161 T HN 0.230 nan 8.240 nan 0.000 0.446 162 L N 5.047 126.211 121.223 -0.099 0.000 2.454 162 L HA 0.353 4.694 4.340 0.002 0.000 0.284 162 L C -0.557 176.250 176.870 -0.105 0.000 1.139 162 L CA 0.091 54.871 54.840 -0.100 0.000 0.911 162 L CB -0.835 41.174 42.059 -0.083 0.000 1.262 162 L HN 0.529 nan 8.230 nan 0.000 0.453 163 L N 3.708 124.856 121.223 -0.124 0.000 2.439 163 L HA 0.378 4.719 4.340 0.002 0.000 0.259 163 L C 0.416 177.239 176.870 -0.079 0.000 1.129 163 L CA -0.839 53.879 54.840 -0.202 0.000 0.803 163 L CB 0.547 42.428 42.059 -0.297 0.000 1.161 163 L HN 0.581 nan 8.230 nan 0.000 0.462 164 Q N -0.009 119.767 119.800 -0.039 0.000 2.286 164 Q HA 0.165 4.507 4.340 0.002 0.000 0.257 164 Q C 0.224 176.355 176.000 0.217 0.000 0.941 164 Q CA -0.368 55.501 55.803 0.109 0.000 0.912 164 Q CB 0.591 29.410 28.738 0.134 0.000 1.192 164 Q HN 0.484 nan 8.270 nan 0.000 0.410 165 N N 1.264 120.039 118.700 0.125 0.000 2.202 165 N HA -0.314 4.427 4.740 0.002 0.000 0.197 165 N C 1.357 176.941 175.510 0.123 0.000 0.995 165 N CA 1.880 54.991 53.050 0.101 0.000 0.894 165 N CB -0.035 38.494 38.487 0.071 0.000 1.010 165 N HN 0.775 nan 8.380 nan 0.000 0.453 166 T N -0.348 114.295 114.554 0.149 0.000 2.822 166 T HA -0.132 4.219 4.350 0.002 0.000 0.270 166 T C 1.314 175.984 174.700 -0.051 0.000 1.064 166 T CA 1.082 63.217 62.100 0.058 0.000 1.131 166 T CB -0.247 68.638 68.868 0.028 0.000 0.858 166 T HN 0.194 nan 8.240 nan 0.000 0.483 167 F N 0.092 120.039 119.950 -0.005 0.000 2.407 167 F HA 0.136 4.664 4.527 0.002 0.000 0.299 167 F C 2.433 178.211 175.800 -0.037 0.000 1.097 167 F CA 0.240 58.228 58.000 -0.019 0.000 1.422 167 F CB -0.207 38.779 39.000 -0.023 0.000 1.067 167 F HN 0.268 nan 8.300 nan 0.000 0.539 168 c N -0.880 117.769 118.600 0.082 0.000 2.906 168 c HA 0.436 5.007 4.570 0.002 0.000 0.274 168 c C 2.661 176.702 174.090 -0.081 0.000 1.257 168 c CA 0.231 56.546 56.329 -0.023 0.000 1.695 168 c CB -1.522 40.944 42.510 -0.073 0.000 1.958 168 c HN 0.440 nan 8.230 nan 0.000 0.619 169 A N 0.805 123.592 122.820 -0.056 0.000 1.855 169 A HA -0.062 4.259 4.320 0.002 0.000 0.215 169 A C 1.563 179.087 177.584 -0.099 0.000 1.191 169 A CA 2.075 54.046 52.037 -0.110 0.000 0.613 169 A CB -0.499 18.587 19.000 0.144 0.000 0.829 169 A HN 0.529 nan 8.150 nan 0.000 0.442 170 D N -1.470 118.923 120.400 -0.013 0.000 4.155 170 D HA -0.359 4.282 4.640 0.002 0.000 0.308 170 D C 1.549 177.891 176.300 0.069 0.000 0.633 170 D CA 3.387 57.389 54.000 0.004 0.000 0.925 170 D CB -1.270 39.517 40.800 -0.022 0.000 0.383 170 D HN 0.676 nan 8.370 nan 0.000 0.318 171 A N -1.693 121.167 122.820 0.068 0.000 1.903 171 A HA 0.153 4.474 4.320 0.002 0.000 0.213 171 A C 1.283 178.991 177.584 0.206 0.000 1.185 171 A CA 2.233 54.332 52.037 0.103 0.000 0.628 171 A CB -0.370 18.674 19.000 0.074 0.000 0.830 171 A HN 0.801 nan 8.150 nan 0.000 0.446 172 H N -2.556 116.566 119.070 0.086 0.000 3.025 172 H HA -0.076 4.482 4.556 0.002 0.000 0.255 172 H C -2.065 173.314 175.328 0.084 0.000 1.246 172 H CA 0.389 56.497 56.048 0.100 0.000 1.107 172 H CB -1.520 28.279 29.762 0.062 0.000 1.259 172 H HN 0.439 nan 8.280 nan 0.000 0.351 173 P HA 0.032 nan 4.420 nan 0.000 0.251 173 P C -0.797 176.575 177.300 0.120 0.000 1.251 173 P CA 1.277 64.454 63.100 0.127 0.000 0.763 173 P CB -0.016 31.747 31.700 0.106 0.000 1.067 174 D N -1.841 118.659 120.400 0.166 0.000 2.470 174 D HA 0.218 4.860 4.640 0.002 0.000 0.233 174 D C -0.711 175.698 176.300 0.182 0.000 1.372 174 D CA -0.693 53.424 54.000 0.196 0.000 0.994 174 D CB 1.053 41.979 40.800 0.209 0.000 1.377 174 D HN -0.279 nan 8.370 nan 0.000 0.586 175 K N 1.364 121.845 120.400 0.135 0.000 2.339 175 K HA 0.358 4.679 4.320 0.002 0.000 0.286 175 K C -0.843 175.925 176.600 0.280 0.000 1.050 175 K CA -0.655 55.770 56.287 0.229 0.000 0.956 175 K CB 1.258 33.812 32.500 0.089 0.000 0.990 175 K HN 0.371 nan 8.250 nan 0.000 0.475 176 V N 6.231 126.285 119.914 0.233 0.000 2.259 176 V HA 0.134 4.256 4.120 0.002 0.000 0.267 176 V C -0.083 176.086 176.094 0.125 0.000 1.051 176 V CA -0.284 62.120 62.300 0.173 0.000 0.830 176 V CB 0.683 32.539 31.823 0.056 0.000 1.080 176 V HN 0.980 nan 8.190 nan 0.000 0.467 177 T N 1.476 116.071 114.554 0.069 0.000 2.824 177 T HA 0.353 4.704 4.350 0.002 0.000 0.277 177 T C 1.061 175.717 174.700 -0.073 0.000 0.975 177 T CA -0.216 61.874 62.100 -0.016 0.000 0.966 177 T CB 1.125 69.942 68.868 -0.085 0.000 1.054 177 T HN 0.615 nan 8.240 nan 0.000 0.533 178 E N 0.470 120.600 120.200 -0.116 0.000 2.219 178 E HA -0.141 4.211 4.350 0.002 0.000 0.198 178 E C 1.883 178.294 176.600 -0.314 0.000 0.998 178 E CA 1.524 57.836 56.400 -0.148 0.000 0.818 178 E CB -0.187 29.443 29.700 -0.118 0.000 0.741 178 E HN 0.784 nan 8.360 nan 0.000 0.477 179 S N -0.315 115.038 115.700 -0.578 0.000 2.710 179 S HA 0.142 4.613 4.470 0.002 0.000 0.224 179 S C 0.525 175.012 174.600 -0.189 0.000 0.948 179 S CA -0.113 57.659 58.200 -0.714 0.000 0.949 179 S CB -0.077 62.477 63.200 -1.077 0.000 0.778 179 S HN 0.026 nan 8.310 nan 0.000 0.498 180 M N 1.440 120.982 119.600 -0.097 0.000 2.465 180 M HA 0.509 4.990 4.480 0.002 0.000 0.316 180 M C -0.867 175.442 176.300 0.016 0.000 1.121 180 M CA -0.573 54.730 55.300 0.005 0.000 0.934 180 M CB 2.154 34.769 32.600 0.025 0.000 1.692 180 M HN 0.092 nan 8.290 nan 0.000 0.444 181 L N 0.986 122.241 121.223 0.055 0.000 2.379 181 L HA 0.478 4.819 4.340 0.002 0.000 0.269 181 L C -0.566 176.336 176.870 0.053 0.000 1.084 181 L CA -0.719 54.153 54.840 0.054 0.000 0.802 181 L CB 1.685 43.784 42.059 0.068 0.000 1.175 181 L HN 0.729 nan 8.230 nan 0.000 0.448 182 c N 2.764 121.384 118.600 0.033 0.000 2.264 182 c HA 0.835 5.407 4.570 0.002 0.000 0.324 182 c C 0.128 174.229 174.090 0.018 0.000 1.267 182 c CA -0.450 55.899 56.329 0.033 0.000 1.618 182 c CB -0.360 42.172 42.510 0.037 0.000 2.278 182 c HN 0.813 nan 8.230 nan 0.000 0.499 183 A N 5.101 127.959 122.820 0.062 0.000 2.422 183 A HA 0.621 4.942 4.320 0.002 0.000 0.302 183 A C -1.536 176.075 177.584 0.044 0.000 1.041 183 A CA -0.416 51.592 52.037 -0.049 0.000 0.708 183 A CB 0.865 19.680 19.000 -0.309 0.000 1.257 183 A HN 0.980 nan 8.150 nan 0.000 0.414 184 Y N 4.001 124.291 120.300 -0.018 0.000 2.504 184 Y HA 0.407 4.958 4.550 0.002 0.000 0.339 184 Y C 0.550 176.446 175.900 -0.007 0.000 0.974 184 Y CA -0.712 57.374 58.100 -0.023 0.000 1.232 184 Y CB 0.541 38.992 38.460 -0.014 0.000 1.108 184 Y HN 0.666 nan 8.280 nan 0.000 0.509 185 L N 6.589 127.673 121.223 -0.232 0.000 2.079 185 L HA -0.126 4.216 4.340 0.002 0.000 0.210 185 L C -0.717 175.956 176.870 -0.328 0.000 1.081 185 L CA 0.798 55.515 54.840 -0.205 0.000 0.752 185 L CB -1.552 40.450 42.059 -0.095 0.000 0.896 185 L HN 0.533 nan 8.230 nan 0.000 0.433 186 P HA -0.027 nan 4.420 nan 0.000 0.225 186 P C 0.547 177.671 177.300 -0.295 0.000 1.148 186 P CA 1.297 64.114 63.100 -0.471 0.000 0.779 186 P CB 0.016 31.389 31.700 -0.544 0.000 0.780 187 G N 0.134 108.749 108.800 -0.309 0.000 3.439 187 G HA2 -0.041 3.920 3.960 0.002 0.000 0.686 187 G HA3 -0.041 3.920 3.960 0.002 0.000 0.686 187 G C -0.923 174.106 174.900 0.215 0.000 1.075 187 G CA -0.594 44.507 45.100 0.003 0.000 0.926 187 G HN 0.206 nan 8.290 nan 0.000 0.485 188 K N 0.685 121.197 120.400 0.188 0.000 2.688 188 K HA 0.047 4.368 4.320 0.002 0.000 1.023 188 K C -0.977 175.688 176.600 0.108 0.000 1.119 188 K CA 0.543 56.882 56.287 0.087 0.000 1.018 188 K CB -0.533 31.943 32.500 -0.040 0.000 3.354 188 K HN 0.962 nan 8.250 nan 0.000 0.125 189 D N 0.291 120.742 120.400 0.084 0.000 2.692 189 D HA 0.412 5.053 4.640 0.002 0.000 0.303 189 D C -0.979 175.377 176.300 0.094 0.000 1.278 189 D CA 0.136 54.198 54.000 0.104 0.000 0.852 189 D CB 1.633 42.495 40.800 0.104 0.000 1.375 189 D HN 0.355 nan 8.370 nan 0.000 0.453 190 T N -1.916 112.703 114.554 0.108 0.000 2.936 190 T HA 0.740 5.091 4.350 0.002 0.000 0.282 190 T C 0.066 174.798 174.700 0.055 0.000 1.003 190 T CA -0.549 61.601 62.100 0.082 0.000 1.005 190 T CB 1.398 70.323 68.868 0.095 0.000 1.097 190 T HN 0.546 nan 8.240 nan 0.000 0.532 191 c N 0.842 119.473 118.600 0.053 0.000 3.314 191 c HA 0.624 5.195 4.570 0.002 0.000 0.344 191 c C -0.796 173.319 174.090 0.043 0.000 1.461 191 c CA -0.945 55.420 56.329 0.060 0.000 1.249 191 c CB 0.843 43.408 42.510 0.093 0.000 1.632 191 c HN 1.082 nan 8.230 nan 0.000 0.452 192 M N 2.610 122.209 119.600 -0.001 0.000 2.504 192 M HA 0.333 4.815 4.480 0.002 0.000 0.378 192 M C 1.218 177.558 176.300 0.068 0.000 1.706 192 M CA 2.175 57.428 55.300 -0.078 0.000 1.036 192 M CB -0.368 31.983 32.600 -0.414 0.000 2.129 192 M HN 1.129 nan 8.290 nan 0.000 0.474 193 G N 1.774 110.594 108.800 0.033 0.000 2.380 193 G HA2 -0.177 3.785 3.960 0.002 0.000 0.197 193 G HA3 -0.177 3.785 3.960 0.002 0.000 0.197 193 G C 0.620 175.573 174.900 0.088 0.000 1.001 193 G CA -0.061 45.078 45.100 0.064 0.000 0.668 193 G HN 0.596 nan 8.290 nan 0.000 0.483 194 D N 1.301 121.747 120.400 0.076 0.000 2.354 194 D HA 0.231 4.872 4.640 0.002 0.000 0.209 194 D C 1.220 177.553 176.300 0.055 0.000 1.015 194 D CA 0.559 54.601 54.000 0.071 0.000 0.867 194 D CB 0.259 41.094 40.800 0.059 0.000 0.933 194 D HN 0.312 nan 8.370 nan 0.000 0.520 195 S N -0.195 115.527 115.700 0.036 0.000 2.573 195 S HA 0.273 4.744 4.470 0.002 0.000 0.297 195 S C 1.561 176.200 174.600 0.064 0.000 1.280 195 S CA 0.883 59.104 58.200 0.035 0.000 1.061 195 S CB 0.719 63.937 63.200 0.029 0.000 0.812 195 S HN 0.493 nan 8.310 nan 0.000 0.500 196 G N 2.350 111.201 108.800 0.085 0.000 2.176 196 G HA2 -0.185 3.776 3.960 0.002 0.000 0.253 196 G HA3 -0.185 3.776 3.960 0.002 0.000 0.253 196 G C 0.395 175.366 174.900 0.119 0.000 0.979 196 G CA -0.125 45.044 45.100 0.115 0.000 0.641 196 G HN 1.134 nan 8.290 nan 0.000 0.530 197 G N 0.564 109.426 108.800 0.103 0.000 2.569 197 G HA2 0.555 4.516 3.960 0.002 0.000 0.249 197 G HA3 0.555 4.516 3.960 0.002 0.000 0.249 197 G C -1.794 173.179 174.900 0.122 0.000 1.216 197 G CA -0.386 44.756 45.100 0.069 0.000 0.845 197 G HN 0.256 nan 8.290 nan 0.000 0.568 198 P HA 0.121 nan 4.420 nan 0.000 0.271 198 P C -0.393 176.998 177.300 0.153 0.000 1.218 198 P CA -0.304 62.813 63.100 0.028 0.000 0.780 198 P CB 1.133 32.641 31.700 -0.320 0.000 0.901 199 L N 4.742 126.139 121.223 0.289 0.000 2.313 199 L HA 0.433 4.774 4.340 0.002 0.000 0.273 199 L C -0.655 176.306 176.870 0.151 0.000 1.028 199 L CA -0.612 54.294 54.840 0.111 0.000 0.871 199 L CB -0.050 41.990 42.059 -0.033 0.000 1.242 199 L HN 0.301 nan 8.230 nan 0.000 0.434 200 I N 3.855 124.472 120.570 0.078 0.000 2.312 200 I HA 0.263 4.434 4.170 0.002 0.000 0.290 200 I C -0.286 175.849 176.117 0.029 0.000 1.008 200 I CA -0.421 60.941 61.300 0.102 0.000 1.226 200 I CB 1.318 39.354 38.000 0.059 0.000 1.371 200 I HN 0.497 nan 8.210 nan 0.000 0.468 201 c N 4.669 123.289 118.600 0.033 0.000 2.329 201 c HA 0.279 4.850 4.570 0.002 0.000 0.329 201 c C 1.153 175.247 174.090 0.007 0.000 1.275 201 c CA -0.640 55.687 56.329 -0.004 0.000 1.726 201 c CB 0.040 42.538 42.510 -0.020 0.000 2.291 201 c HN 0.976 nan 8.230 nan 0.000 0.514 202 N N 1.632 120.328 118.700 -0.006 0.000 2.716 202 N HA -0.055 4.686 4.740 0.002 0.000 0.250 202 N C 0.193 175.707 175.510 0.008 0.000 1.033 202 N CA 1.598 54.646 53.050 -0.004 0.000 0.727 202 N CB -0.906 37.578 38.487 -0.006 0.000 0.950 202 N HN 1.616 nan 8.380 nan 0.000 0.541 209 W N 5.412 126.718 121.300 0.011 0.000 2.469 209 W HA 0.281 4.942 4.660 0.002 0.000 0.321 209 W C 0.116 176.655 176.519 0.034 0.000 1.415 209 W CA 0.615 57.971 57.345 0.019 0.000 1.308 209 W CB 0.794 30.272 29.460 0.031 0.000 1.368 209 W HN 0.865 nan 8.180 nan 0.000 0.546 210 Q N 3.735 123.603 119.800 0.113 0.000 2.322 210 Q HA 0.337 4.679 4.340 0.002 0.000 0.250 210 Q C 0.433 176.389 176.000 -0.072 0.000 0.853 210 Q CA 0.847 56.614 55.803 -0.060 0.000 0.951 210 Q CB 0.947 29.686 28.738 0.003 0.000 1.114 210 Q HN 0.565 nan 8.270 nan 0.000 0.523 211 G N -0.660 108.188 108.800 0.080 0.000 2.708 211 G HA2 0.656 4.617 3.960 0.002 0.000 0.289 211 G HA3 0.656 4.617 3.960 0.002 0.000 0.289 211 G C -1.626 173.523 174.900 0.415 0.000 1.416 211 G CA -0.585 44.633 45.100 0.197 0.000 0.829 211 G HN 0.063 nan 8.290 nan 0.000 0.480 212 I N 0.706 121.500 120.570 0.375 0.000 2.499 212 I HA 0.251 4.423 4.170 0.002 0.000 0.288 212 I C -0.011 176.253 176.117 0.245 0.000 1.048 212 I CA -0.598 60.916 61.300 0.357 0.000 1.062 212 I CB 2.511 40.693 38.000 0.305 0.000 1.238 212 I HN 0.372 nan 8.210 nan 0.000 0.426 213 T N 4.116 118.785 114.554 0.193 0.000 2.829 213 T HA 0.034 4.386 4.350 0.002 0.000 0.293 213 T C 0.614 175.251 174.700 -0.105 0.000 0.970 213 T CA 0.337 62.373 62.100 -0.107 0.000 1.168 213 T CB 1.054 69.920 68.868 -0.003 0.000 0.911 213 T HN 0.716 nan 8.240 nan 0.000 0.535 214 S N 2.796 118.368 115.700 -0.214 0.000 3.386 214 S HA 0.442 4.913 4.470 0.002 0.000 0.181 214 S C -0.668 173.961 174.600 0.048 0.000 0.763 214 S CA -0.589 57.603 58.200 -0.013 0.000 0.847 214 S CB 0.361 63.638 63.200 0.127 0.000 0.980 214 S HN 0.838 nan 8.310 nan 0.000 0.676 215 W N 0.666 121.841 121.300 -0.209 0.000 2.992 215 W HA 0.742 5.404 4.660 0.002 0.000 0.342 215 W C -0.094 176.293 176.519 -0.220 0.000 1.176 215 W CA -0.457 56.746 57.345 -0.236 0.000 1.118 215 W CB 0.403 29.646 29.460 -0.361 0.000 1.457 215 W HN 0.605 nan 8.180 nan 0.000 0.573 216 G N -0.199 108.643 108.800 0.070 0.000 2.635 216 G HA2 0.210 4.172 3.960 0.002 0.000 0.194 216 G HA3 0.210 4.172 3.960 0.002 0.000 0.194 216 G C -1.871 173.140 174.900 0.185 0.000 1.198 216 G CA -0.808 44.278 45.100 -0.025 0.000 0.972 216 G HN 0.937 nan 8.290 nan 0.000 0.520 217 H N 0.042 119.137 119.070 0.041 0.000 2.472 217 H HA 0.666 5.223 4.556 0.002 0.000 0.338 217 H C -1.176 174.186 175.328 0.057 0.000 1.133 217 H CA 0.200 56.283 56.048 0.059 0.000 1.216 217 H CB 2.054 31.843 29.762 0.045 0.000 1.497 217 H HN 0.550 nan 8.280 nan 0.000 0.500 218 T N 5.867 120.060 114.554 -0.603 0.000 2.792 218 T HA 0.351 4.702 4.350 0.002 0.000 0.280 218 T C -2.722 171.534 174.700 -0.741 0.000 0.990 218 T CA -1.788 60.042 62.100 -0.450 0.000 0.960 218 T CB 1.036 69.845 68.868 -0.097 0.000 0.939 218 T HN 0.477 nan 8.240 nan 0.000 0.439 219 P HA 0.229 nan 4.420 nan 0.000 0.271 219 P C -0.084 177.222 177.300 0.011 0.000 1.220 219 P CA -0.493 62.541 63.100 -0.110 0.000 0.768 219 P CB 0.071 31.753 31.700 -0.029 0.000 0.848 220 c N 3.122 121.749 118.600 0.045 0.000 3.260 220 c HA 0.250 4.821 4.570 0.002 0.000 0.459 220 c C 0.601 174.752 174.090 0.101 0.000 1.044 220 c CA 0.686 57.070 56.329 0.092 0.000 1.091 220 c CB -2.531 40.043 42.510 0.107 0.000 1.536 220 c HN 0.437 nan 8.230 nan 0.000 0.590 221 S N 0.363 116.148 115.700 0.141 0.000 2.556 221 S HA 0.598 5.069 4.470 0.002 0.000 0.280 221 S C -0.348 174.272 174.600 0.034 0.000 1.141 221 S CA -0.560 57.697 58.200 0.096 0.000 0.883 221 S CB 1.070 64.336 63.200 0.111 0.000 1.103 221 S HN 0.796 nan 8.310 nan 0.000 0.453 222 A N 1.981 124.804 122.820 0.005 0.000 2.477 222 A HA 0.576 4.897 4.320 0.002 0.000 0.246 222 A C 0.668 178.228 177.584 -0.039 0.000 1.078 222 A CA 0.182 52.201 52.037 -0.029 0.000 0.770 222 A CB -0.751 18.225 19.000 -0.041 0.000 1.011 222 A HN 1.110 nan 8.150 nan 0.000 0.494 223 N N -0.356 118.321 118.700 -0.038 0.000 2.747 223 N HA -0.120 4.621 4.740 0.002 0.000 0.249 223 N C -0.865 174.633 175.510 -0.019 0.000 1.107 223 N CA 1.256 54.298 53.050 -0.014 0.000 0.707 223 N CB -0.591 37.884 38.487 -0.020 0.000 1.054 223 N HN 0.578 nan 8.380 nan 0.000 0.555 224 K N -0.065 120.327 120.400 -0.012 0.000 2.679 224 K HA 0.296 4.617 4.320 0.002 0.000 0.188 224 K C -2.543 174.074 176.600 0.028 0.000 1.055 224 K CA -1.340 54.938 56.287 -0.015 0.000 1.006 224 K CB 1.242 33.721 32.500 -0.036 0.000 1.317 224 K HN 0.091 nan 8.250 nan 0.000 0.584 225 P HA 0.080 nan 4.420 nan 0.000 0.270 225 P C -0.123 177.161 177.300 -0.026 0.000 1.227 225 P CA -0.073 63.048 63.100 0.036 0.000 0.788 225 P CB 0.700 32.431 31.700 0.052 0.000 0.926 226 S N 0.181 115.878 115.700 -0.004 0.000 2.638 226 S HA 0.543 5.014 4.470 0.002 0.000 0.298 226 S C 0.012 174.461 174.600 -0.252 0.000 1.111 226 S CA -0.399 57.692 58.200 -0.181 0.000 1.027 226 S CB 0.477 63.569 63.200 -0.180 0.000 1.064 226 S HN 0.204 nan 8.310 nan 0.000 0.525 227 I N 2.348 122.520 120.570 -0.663 0.000 2.321 227 I HA 0.330 4.501 4.170 0.002 0.000 0.291 227 I C -0.945 174.878 176.117 -0.490 0.000 0.998 227 I CA -0.127 60.810 61.300 -0.605 0.000 1.227 227 I CB 0.348 37.657 38.000 -1.152 0.000 1.368 227 I HN 0.524 nan 8.210 nan 0.000 0.466 228 Y N 3.561 123.761 120.300 -0.166 0.000 2.361 228 Y HA 0.397 4.948 4.550 0.002 0.000 0.332 228 Y C 0.938 176.844 175.900 0.010 0.000 1.101 228 Y CA -0.887 57.184 58.100 -0.049 0.000 1.137 228 Y CB 1.353 39.807 38.460 -0.009 0.000 1.207 228 Y HN 0.398 nan 8.280 nan 0.000 0.463 229 T N 3.542 118.200 114.554 0.174 0.000 2.853 229 T HA -0.001 4.351 4.350 0.002 0.000 0.298 229 T C 0.088 174.914 174.700 0.210 0.000 0.978 229 T CA -0.304 61.911 62.100 0.192 0.000 1.152 229 T CB 0.043 69.013 68.868 0.169 0.000 0.914 229 T HN 0.385 nan 8.240 nan 0.000 0.539 230 K N 3.977 124.495 120.400 0.196 0.000 2.220 230 K HA 0.122 4.443 4.320 0.002 0.000 0.283 230 K C 1.121 177.831 176.600 0.184 0.000 1.098 230 K CA -0.476 55.892 56.287 0.135 0.000 0.928 230 K CB 0.009 32.542 32.500 0.055 0.000 1.214 230 K HN 0.400 nan 8.250 nan 0.000 0.442 231 L N 4.799 126.080 121.223 0.098 0.000 2.051 231 L HA -0.226 4.115 4.340 0.002 0.000 0.214 231 L C 1.786 178.709 176.870 0.087 0.000 1.076 231 L CA 1.734 56.603 54.840 0.049 0.000 0.758 231 L CB -0.262 41.615 42.059 -0.303 0.000 0.890 231 L HN 0.749 nan 8.230 nan 0.000 0.433 232 I N -1.740 118.852 120.570 0.036 0.000 2.916 232 I HA -0.298 3.873 4.170 0.002 0.000 0.267 232 I C 2.070 178.221 176.117 0.058 0.000 1.263 232 I CA 0.563 61.879 61.300 0.027 0.000 1.471 232 I CB -0.030 37.974 38.000 0.007 0.000 1.089 232 I HN 0.292 nan 8.210 nan 0.000 0.468 233 F N 0.171 120.047 119.950 -0.123 0.000 2.325 233 F HA -0.171 4.357 4.527 0.002 0.000 0.299 233 F C 1.171 176.775 175.800 -0.327 0.000 1.090 233 F CA 1.317 59.145 58.000 -0.286 0.000 1.392 233 F CB -0.014 38.697 39.000 -0.480 0.000 1.053 233 F HN 0.073 nan 8.300 nan 0.000 0.521 234 Y N -0.495 119.931 120.300 0.209 0.000 2.507 234 Y HA 0.211 4.763 4.550 0.002 0.000 0.254 234 Y C 1.752 177.755 175.900 0.172 0.000 1.171 234 Y CA -0.338 57.882 58.100 0.200 0.000 1.238 234 Y CB -0.481 38.139 38.460 0.265 0.000 1.148 234 Y HN -0.020 nan 8.280 nan 0.000 0.525 235 L N 0.073 121.394 121.223 0.163 0.000 2.021 235 L HA -0.326 4.015 4.340 0.002 0.000 0.215 235 L C 2.268 179.192 176.870 0.091 0.000 1.074 235 L CA 2.096 56.990 54.840 0.091 0.000 0.760 235 L CB -0.266 41.805 42.059 0.019 0.000 0.889 235 L HN 0.275 nan 8.230 nan 0.000 0.433 236 D N -0.912 119.534 120.400 0.078 0.000 2.077 236 D HA -0.276 4.365 4.640 0.002 0.000 0.193 236 D C 1.891 178.264 176.300 0.120 0.000 0.989 236 D CA 1.359 55.396 54.000 0.061 0.000 0.831 236 D CB -0.341 40.468 40.800 0.014 0.000 0.979 236 D HN 0.313 nan 8.370 nan 0.000 0.449 237 W N 1.055 122.371 121.300 0.026 0.000 2.304 237 W HA -0.201 4.459 4.660 0.000 0.000 0.315 237 W C 2.202 178.749 176.519 0.048 0.000 1.233 237 W CA 1.978 59.354 57.345 0.050 0.000 1.261 237 W CB -0.584 28.944 29.460 0.114 0.000 1.150 237 W HN 0.079 nan 8.180 nan 0.000 0.494 238 I N 0.317 120.934 120.570 0.078 0.000 2.286 238 I HA -0.319 3.852 4.170 0.002 0.000 0.248 238 I C 1.981 177.973 176.117 -0.207 0.000 1.115 238 I CA 1.846 63.048 61.300 -0.162 0.000 1.392 238 I CB -0.538 37.519 38.000 0.096 0.000 1.065 238 I HN -0.051 nan 8.210 nan 0.000 0.418 239 D N 0.370 120.709 120.400 -0.100 0.000 2.183 239 D HA -0.114 4.527 4.640 0.002 0.000 0.205 239 D C 1.693 177.919 176.300 -0.124 0.000 0.962 239 D CA 0.913 54.858 54.000 -0.091 0.000 0.849 239 D CB -0.257 40.521 40.800 -0.037 0.000 0.978 239 D HN 0.275 nan 8.370 nan 0.000 0.488 240 D N 0.188 120.508 120.400 -0.134 0.000 2.144 240 D HA -0.092 4.550 4.640 0.002 0.000 0.199 240 D C 1.903 178.081 176.300 -0.204 0.000 0.984 240 D CA 1.008 54.930 54.000 -0.131 0.000 0.834 240 D CB -0.469 40.280 40.800 -0.085 0.000 0.955 240 D HN 0.114 nan 8.370 nan 0.000 0.465 241 T N 0.710 115.037 114.554 -0.379 0.000 2.777 241 T HA -0.001 4.351 4.350 0.002 0.000 0.266 241 T C 2.038 176.580 174.700 -0.263 0.000 1.040 241 T CA 0.321 62.170 62.100 -0.418 0.000 1.141 241 T CB -0.118 68.241 68.868 -0.848 0.000 0.868 241 T HN 0.148 nan 8.240 nan 0.000 0.444 242 I N 0.971 121.398 120.570 -0.238 0.000 3.176 242 I HA -0.090 4.082 4.170 0.002 0.000 0.275 242 I C 1.883 177.944 176.117 -0.094 0.000 1.298 242 I CA 0.895 62.112 61.300 -0.139 0.000 1.445 242 I CB 0.041 37.975 38.000 -0.109 0.000 1.075 242 I HN 0.270 nan 8.210 nan 0.000 0.482 243 T N -1.228 113.268 114.554 -0.097 0.000 2.999 243 T HA 0.063 4.415 4.350 0.002 0.000 0.247 243 T C 1.329 175.996 174.700 -0.055 0.000 1.012 243 T CA 0.118 62.180 62.100 -0.063 0.000 1.048 243 T CB 0.210 69.045 68.868 -0.055 0.000 1.020 243 T HN 0.244 nan 8.240 nan 0.000 0.478 244 E N 1.397 121.557 120.200 -0.067 0.000 2.494 244 E HA 0.141 4.493 4.350 0.002 0.000 0.193 244 E C 0.097 176.671 176.600 -0.043 0.000 1.074 244 E CA 0.082 56.453 56.400 -0.049 0.000 0.867 244 E CB 0.140 29.811 29.700 -0.049 0.000 0.924 244 E HN 0.499 nan 8.360 nan 0.000 0.502 245 N N 0.226 118.896 118.700 -0.050 0.000 2.989 245 N HA 0.291 5.032 4.740 0.002 0.000 0.338 245 N C -2.388 173.103 175.510 -0.032 0.000 1.369 245 N CA -1.286 51.741 53.050 -0.039 0.000 0.794 245 N CB 0.478 38.936 38.487 -0.047 0.000 1.359 245 N HN -0.153 nan 8.380 nan 0.000 0.609 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 246 P CB 0.000 31.691 31.700 -0.015 0.000 0.726