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 2qls_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTAEEKSL VSGLWGKVNV DEVGGEALGR LLIVYPWTQR FFDSFGDLST DATA SEQUENCE PDAVMSNAKV KAHGKKVLNS FSDGLKNLDN LKGTFAKLSE LHCDKLHVDP DATA SEQUENCE ENFKLLGNVL VCVLAHHFGK EFTPQVQAAY QKVVAGVANA LAHKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.161 176.094 0.111 0.000 1.182 1 V CA 0.000 62.324 62.300 0.040 0.000 1.235 1 V CB 0.000 31.830 31.823 0.011 0.000 1.184 2 H N 5.197 124.251 119.070 -0.027 0.000 2.276 2 H HA 0.430 4.964 4.556 -0.037 0.000 0.324 2 H C 0.311 175.618 175.328 -0.034 0.000 1.093 2 H CA 0.990 57.022 56.048 -0.026 0.000 1.539 2 H CB 0.335 30.084 29.762 -0.022 0.000 1.479 2 H HN 0.552 nan 8.280 nan 0.000 0.582 3 L N 2.325 123.407 121.223 -0.235 0.000 2.975 3 L HA -0.181 4.137 4.340 -0.036 0.000 0.628 3 L C 0.397 176.967 176.870 -0.500 0.000 1.006 3 L CA 0.676 55.328 54.840 -0.313 0.000 1.321 3 L CB -1.629 40.312 42.059 -0.196 0.000 1.705 3 L HN 0.620 nan 8.230 nan 0.000 0.822 4 T N -0.404 113.887 114.554 -0.439 0.000 2.748 4 T HA 0.583 4.911 4.350 -0.036 0.000 0.304 4 T C 1.454 176.030 174.700 -0.206 0.000 1.041 4 T CA -0.030 61.863 62.100 -0.344 0.000 1.033 4 T CB 1.460 70.222 68.868 -0.176 0.000 0.995 4 T HN 0.737 nan 8.240 nan 0.000 0.536 5 A N 0.240 122.977 122.820 -0.138 0.000 1.902 5 A HA -0.078 4.220 4.320 -0.036 0.000 0.217 5 A C 2.320 179.856 177.584 -0.080 0.000 1.181 5 A CA 1.869 53.849 52.037 -0.095 0.000 0.623 5 A CB -1.184 17.780 19.000 -0.059 0.000 0.818 5 A HN 1.053 nan 8.150 nan 0.000 0.443 6 E N -0.099 120.058 120.200 -0.070 0.000 2.118 6 E HA -0.257 4.072 4.350 -0.036 0.000 0.195 6 E C 1.846 178.405 176.600 -0.069 0.000 0.992 6 E CA 1.517 57.883 56.400 -0.057 0.000 0.804 6 E CB -0.140 29.532 29.700 -0.045 0.000 0.741 6 E HN 0.765 nan 8.360 nan 0.000 0.458 7 E N 0.456 120.599 120.200 -0.094 0.000 2.028 7 E HA -0.166 4.163 4.350 -0.036 0.000 0.191 7 E C 2.171 178.694 176.600 -0.129 0.000 0.988 7 E CA 1.143 57.477 56.400 -0.110 0.000 0.799 7 E CB 0.052 29.675 29.700 -0.130 0.000 0.755 7 E HN 0.150 nan 8.360 nan 0.000 0.447 8 K N 0.363 120.682 120.400 -0.135 0.000 2.077 8 K HA -0.222 4.076 4.320 -0.036 0.000 0.213 8 K C 2.449 178.992 176.600 -0.095 0.000 1.051 8 K CA 1.490 57.701 56.287 -0.127 0.000 0.929 8 K CB -0.309 32.125 32.500 -0.110 0.000 0.715 8 K HN -0.038 nan 8.250 nan 0.000 0.451 9 S N 0.700 116.358 115.700 -0.070 0.000 2.359 9 S HA -0.148 4.300 4.470 -0.036 0.000 0.223 9 S C 1.850 176.432 174.600 -0.030 0.000 1.039 9 S CA 1.127 59.302 58.200 -0.042 0.000 1.042 9 S CB -0.205 62.975 63.200 -0.032 0.000 0.915 9 S HN 0.100 nan 8.310 nan 0.000 0.439 10 L N 1.339 122.539 121.223 -0.038 0.000 1.971 10 L HA -0.103 4.216 4.340 -0.036 0.000 0.215 10 L C 2.461 179.334 176.870 0.006 0.000 1.072 10 L CA 1.527 56.357 54.840 -0.016 0.000 0.758 10 L CB -1.399 40.642 42.059 -0.029 0.000 0.889 10 L HN 0.161 nan 8.230 nan 0.000 0.433 11 V N -1.061 118.796 119.914 -0.095 0.000 2.282 11 V HA -0.346 3.753 4.120 -0.036 0.000 0.249 11 V C 2.514 178.600 176.094 -0.014 0.000 1.057 11 V CA 2.098 64.271 62.300 -0.212 0.000 1.032 11 V CB -0.617 30.945 31.823 -0.435 0.000 0.645 11 V HN 0.462 nan 8.190 nan 0.000 0.447 12 S N 0.000 115.695 115.700 -0.009 0.000 2.406 12 S HA -0.055 4.394 4.470 -0.036 0.000 0.228 12 S C 1.977 176.658 174.600 0.135 0.000 1.020 12 S CA 1.044 59.287 58.200 0.072 0.000 0.965 12 S CB -0.359 62.859 63.200 0.029 0.000 0.798 12 S HN 0.712 nan 8.310 nan 0.000 0.488 13 G N 1.220 110.068 108.800 0.081 0.000 2.408 13 G HA2 -0.071 3.867 3.960 -0.036 0.000 0.217 13 G HA3 -0.071 3.867 3.960 -0.036 0.000 0.217 13 G C 1.270 176.200 174.900 0.050 0.000 1.150 13 G CA 0.270 45.405 45.100 0.059 0.000 0.776 13 G HN 0.400 nan 8.290 nan 0.000 0.542 14 L N -0.669 120.597 121.223 0.072 0.000 2.202 14 L HA 0.184 4.503 4.340 -0.036 0.000 0.205 14 L C 2.235 179.082 176.870 -0.037 0.000 1.083 14 L CA 0.594 55.373 54.840 -0.102 0.000 0.790 14 L CB -0.567 41.450 42.059 -0.070 0.000 0.942 14 L HN 0.454 nan 8.230 nan 0.000 0.452 15 W N 1.158 122.466 121.300 0.013 0.000 2.389 15 W HA -0.157 4.480 4.660 -0.037 0.000 0.267 15 W C 1.523 178.076 176.519 0.056 0.000 1.219 15 W CA 1.170 58.557 57.345 0.070 0.000 1.189 15 W CB -0.051 29.483 29.460 0.124 0.000 1.129 15 W HN 0.300 nan 8.180 nan 0.000 0.581 16 G N -0.047 108.821 108.800 0.112 0.000 2.838 16 G HA2 -0.124 3.815 3.960 -0.036 0.000 0.210 16 G HA3 -0.124 3.815 3.960 -0.036 0.000 0.210 16 G C 1.257 176.166 174.900 0.015 0.000 1.153 16 G CA -0.020 45.119 45.100 0.064 0.000 0.778 16 G HN 0.211 nan 8.290 nan 0.000 0.539 17 K N 0.660 121.075 120.400 0.025 0.000 2.410 17 K HA 0.265 4.563 4.320 -0.036 0.000 0.200 17 K C -0.121 176.596 176.600 0.196 0.000 1.023 17 K CA -0.243 56.119 56.287 0.126 0.000 1.149 17 K CB 1.273 33.943 32.500 0.283 0.000 0.859 17 K HN 0.077 nan 8.250 nan 0.000 0.514 18 V N 2.885 122.773 119.914 -0.043 0.000 2.555 18 V HA -0.002 4.096 4.120 -0.036 0.000 0.286 18 V C 0.136 176.104 176.094 -0.211 0.000 1.044 18 V CA -0.657 61.537 62.300 -0.177 0.000 1.026 18 V CB 0.724 32.105 31.823 -0.737 0.000 0.981 18 V HN 0.290 nan 8.190 nan 0.000 0.480 19 N N 4.288 122.905 118.700 -0.139 0.000 2.439 19 N HA 0.156 4.875 4.740 -0.036 0.000 0.249 19 N C 0.310 175.749 175.510 -0.120 0.000 1.003 19 N CA -0.133 52.856 53.050 -0.101 0.000 0.942 19 N CB 1.675 40.128 38.487 -0.056 0.000 1.115 19 N HN 0.405 nan 8.380 nan 0.000 0.505 20 V N 3.250 123.097 119.914 -0.111 0.000 2.649 20 V HA -0.047 4.051 4.120 -0.036 0.000 0.248 20 V C 1.143 177.215 176.094 -0.036 0.000 1.054 20 V CA 1.419 63.663 62.300 -0.094 0.000 1.073 20 V CB -0.381 31.408 31.823 -0.057 0.000 0.699 20 V HN 0.610 nan 8.190 nan 0.000 0.463 21 D N 0.320 120.706 120.400 -0.023 0.000 2.133 21 D HA -0.254 4.364 4.640 -0.036 0.000 0.192 21 D C 2.007 178.303 176.300 -0.007 0.000 1.001 21 D CA 2.271 56.267 54.000 -0.007 0.000 0.844 21 D CB 0.068 40.864 40.800 -0.007 0.000 0.944 21 D HN 0.665 nan 8.370 nan 0.000 0.447 22 E N -0.039 120.152 120.200 -0.015 0.000 2.045 22 E HA -0.046 4.282 4.350 -0.036 0.000 0.190 22 E C 2.452 179.039 176.600 -0.022 0.000 0.968 22 E CA 0.074 56.474 56.400 0.001 0.000 0.813 22 E CB 0.230 29.949 29.700 0.033 0.000 0.780 22 E HN -0.049 nan 8.360 nan 0.000 0.455 23 V N 1.063 120.926 119.914 -0.085 0.000 2.282 23 V HA -0.271 3.827 4.120 -0.036 0.000 0.249 23 V C 2.325 178.364 176.094 -0.093 0.000 1.057 23 V CA 2.147 64.343 62.300 -0.173 0.000 1.032 23 V CB -1.047 30.630 31.823 -0.243 0.000 0.645 23 V HN 0.457 nan 8.190 nan 0.000 0.447 24 G N -0.156 108.620 108.800 -0.039 0.000 2.422 24 G HA2 -0.154 3.784 3.960 -0.036 0.000 0.218 24 G HA3 -0.154 3.784 3.960 -0.036 0.000 0.218 24 G C 1.600 176.514 174.900 0.024 0.000 1.146 24 G CA 0.854 45.962 45.100 0.013 0.000 0.769 24 G HN 0.619 nan 8.290 nan 0.000 0.547 25 G N -0.061 108.751 108.800 0.021 0.000 2.479 25 G HA2 -0.114 3.824 3.960 -0.036 0.000 0.220 25 G HA3 -0.114 3.824 3.960 -0.036 0.000 0.220 25 G C 1.497 176.400 174.900 0.005 0.000 1.115 25 G CA 1.106 46.222 45.100 0.028 0.000 0.757 25 G HN 0.529 nan 8.290 nan 0.000 0.560 26 E N -0.166 120.022 120.200 -0.020 0.000 2.127 26 E HA 0.184 4.513 4.350 -0.036 0.000 0.191 26 E C 2.850 179.421 176.600 -0.049 0.000 0.964 26 E CA 0.459 56.839 56.400 -0.034 0.000 0.832 26 E CB -0.007 29.668 29.700 -0.042 0.000 0.790 26 E HN 0.280 nan 8.360 nan 0.000 0.465 27 A N 2.093 124.881 122.820 -0.052 0.000 1.892 27 A HA -0.217 4.082 4.320 -0.036 0.000 0.218 27 A C 2.191 179.776 177.584 0.002 0.000 1.188 27 A CA 1.155 53.173 52.037 -0.033 0.000 0.631 27 A CB -0.855 18.120 19.000 -0.041 0.000 0.822 27 A HN 0.357 nan 8.150 nan 0.000 0.447 28 L N -0.786 120.445 121.223 0.014 0.000 1.955 28 L HA -0.170 4.148 4.340 -0.036 0.000 0.213 28 L C 2.738 179.576 176.870 -0.053 0.000 1.072 28 L CA 2.088 56.928 54.840 0.000 0.000 0.755 28 L CB -1.341 40.744 42.059 0.043 0.000 0.888 28 L HN 0.493 nan 8.230 nan 0.000 0.432 29 G N -0.401 108.375 108.800 -0.041 0.000 2.649 29 G HA2 -0.375 3.564 3.960 -0.036 0.000 0.220 29 G HA3 -0.375 3.564 3.960 -0.036 0.000 0.220 29 G C 1.691 176.547 174.900 -0.074 0.000 1.189 29 G CA 1.179 46.246 45.100 -0.056 0.000 0.777 29 G HN 0.363 nan 8.290 nan 0.000 0.602 30 R N -0.566 119.892 120.500 -0.070 0.000 2.081 30 R HA 0.021 4.339 4.340 -0.036 0.000 0.235 30 R C 2.626 178.873 176.300 -0.088 0.000 1.131 30 R CA 1.253 57.300 56.100 -0.088 0.000 0.960 30 R CB -0.446 29.803 30.300 -0.085 0.000 0.856 30 R HN 0.423 nan 8.270 nan 0.000 0.436 31 L N 1.041 122.248 121.223 -0.027 0.000 2.046 31 L HA -0.147 4.172 4.340 -0.036 0.000 0.208 31 L C 1.905 178.759 176.870 -0.027 0.000 1.077 31 L CA 1.657 56.534 54.840 0.062 0.000 0.747 31 L CB -0.235 41.876 42.059 0.085 0.000 0.896 31 L HN 0.118 nan 8.230 nan 0.000 0.432 32 L N -0.984 120.189 121.223 -0.084 0.000 2.093 32 L HA -0.187 4.132 4.340 -0.036 0.000 0.208 32 L C 2.521 179.308 176.870 -0.137 0.000 1.085 32 L CA 1.291 56.058 54.840 -0.120 0.000 0.755 32 L CB -0.568 41.402 42.059 -0.148 0.000 0.904 32 L HN 0.280 nan 8.230 nan 0.000 0.435 33 I N -0.546 119.943 120.570 -0.136 0.000 2.142 33 I HA -0.252 3.896 4.170 -0.036 0.000 0.240 33 I C 2.406 178.388 176.117 -0.225 0.000 1.078 33 I CA 1.216 62.427 61.300 -0.148 0.000 1.343 33 I CB -0.278 37.647 38.000 -0.125 0.000 1.046 33 I HN -0.002 nan 8.210 nan 0.000 0.405 34 V N -0.695 119.017 119.914 -0.337 0.000 2.548 34 V HA -0.200 3.898 4.120 -0.036 0.000 0.249 34 V C 0.196 175.779 176.094 -0.852 0.000 1.055 34 V CA 1.303 63.241 62.300 -0.603 0.000 1.065 34 V CB -0.690 30.631 31.823 -0.836 0.000 0.681 34 V HN 0.311 nan 8.190 nan 0.000 0.462 35 Y N -0.862 119.212 120.300 -0.376 0.000 2.863 35 Y HA 0.394 4.922 4.550 -0.037 0.000 0.348 35 Y C -1.910 173.466 175.900 -0.873 0.000 1.028 35 Y CA -2.894 54.690 58.100 -0.860 0.000 1.213 35 Y CB 0.660 38.482 38.460 -1.063 0.000 1.120 35 Y HN 0.153 nan 8.280 nan 0.000 0.598 36 P HA -0.185 nan 4.420 nan 0.000 0.219 36 P C 1.276 178.554 177.300 -0.037 0.000 1.146 36 P CA 1.747 64.771 63.100 -0.128 0.000 0.808 36 P CB -0.037 31.662 31.700 -0.001 0.000 0.779 37 W N 0.059 121.416 121.300 0.095 0.000 2.359 37 W HA -0.182 4.465 4.660 -0.021 0.000 0.275 37 W C 1.276 177.841 176.519 0.076 0.000 1.217 37 W CA 1.546 58.925 57.345 0.056 0.000 1.196 37 W CB -2.537 26.955 29.460 0.054 0.000 1.129 37 W HN -0.049 nan 8.180 nan 0.000 0.566 38 T N -1.876 112.595 114.554 -0.137 0.000 3.118 38 T HA -0.020 4.308 4.350 -0.036 0.000 0.260 38 T C 1.462 176.356 174.700 0.324 0.000 1.139 38 T CA 1.062 63.291 62.100 0.216 0.000 1.085 38 T CB -0.324 68.619 68.868 0.125 0.000 0.934 38 T HN 0.464 nan 8.240 nan 0.000 0.518 39 Q N 1.156 121.028 119.800 0.121 0.000 2.230 39 Q HA -0.023 4.296 4.340 -0.036 0.000 0.202 39 Q C 2.533 178.568 176.000 0.059 0.000 0.963 39 Q CA 0.813 56.703 55.803 0.145 0.000 0.866 39 Q CB -0.260 28.506 28.738 0.047 0.000 0.931 39 Q HN 0.726 nan 8.270 nan 0.000 0.452 40 R N 0.314 120.739 120.500 -0.124 0.000 2.174 40 R HA -0.203 4.116 4.340 -0.036 0.000 0.253 40 R C 1.239 177.318 176.300 -0.368 0.000 1.165 40 R CA 1.863 57.783 56.100 -0.300 0.000 0.984 40 R CB -0.676 29.367 30.300 -0.427 0.000 0.873 40 R HN 0.223 nan 8.270 nan 0.000 0.456 41 F N -0.056 119.844 119.950 -0.083 0.000 2.615 41 F HA 0.154 4.657 4.527 -0.040 0.000 0.297 41 F C 0.466 175.845 175.800 -0.702 0.000 1.124 41 F CA 0.064 57.828 58.000 -0.392 0.000 1.451 41 F CB 0.284 38.931 39.000 -0.589 0.000 1.103 41 F HN -0.084 nan 8.300 nan 0.000 0.569 42 F N -0.828 119.033 119.950 -0.148 0.000 2.798 42 F HA 0.281 4.787 4.527 -0.035 0.000 0.333 42 F C 0.930 176.621 175.800 -0.182 0.000 1.324 42 F CA -1.261 56.462 58.000 -0.463 0.000 1.183 42 F CB -0.712 37.651 39.000 -1.061 0.000 1.132 42 F HN -0.206 nan 8.300 nan 0.000 0.521 43 D N 1.031 121.434 120.400 0.005 0.000 2.104 43 D HA -0.199 4.420 4.640 -0.036 0.000 0.194 43 D C 2.322 178.696 176.300 0.124 0.000 0.994 43 D CA 2.140 56.169 54.000 0.049 0.000 0.830 43 D CB 0.106 40.913 40.800 0.011 0.000 0.959 43 D HN 0.241 nan 8.370 nan 0.000 0.452 44 S N -1.318 114.476 115.700 0.157 0.000 2.571 44 S HA -0.129 4.319 4.470 -0.036 0.000 0.245 44 S C 1.381 176.256 174.600 0.458 0.000 0.976 44 S CA 0.481 58.831 58.200 0.250 0.000 0.954 44 S CB -0.977 62.358 63.200 0.225 0.000 0.756 44 S HN 0.358 nan 8.310 nan 0.000 0.535 45 F N 0.795 120.800 119.950 0.091 0.000 2.682 45 F HA 0.408 4.917 4.527 -0.031 0.000 0.308 45 F C 1.799 177.635 175.800 0.060 0.000 1.093 45 F CA -0.153 57.899 58.000 0.087 0.000 1.244 45 F CB 0.855 39.930 39.000 0.125 0.000 1.052 45 F HN 0.536 nan 8.300 nan 0.000 0.573 46 G N 0.863 109.808 108.800 0.241 0.000 2.662 46 G HA2 -0.279 3.659 3.960 -0.036 0.000 0.236 46 G HA3 -0.279 3.659 3.960 -0.036 0.000 0.236 46 G C -1.026 173.942 174.900 0.113 0.000 1.212 46 G CA -0.272 44.907 45.100 0.131 0.000 0.968 46 G HN 0.149 nan 8.290 nan 0.000 0.576 47 D N 1.139 121.589 120.400 0.084 0.000 2.295 47 D HA 0.599 5.217 4.640 -0.036 0.000 0.248 47 D C 1.137 177.473 176.300 0.059 0.000 1.154 47 D CA -0.122 53.914 54.000 0.060 0.000 0.857 47 D CB 0.854 41.678 40.800 0.041 0.000 1.117 47 D HN 0.378 nan 8.370 nan 0.000 0.468 48 L N 2.658 123.909 121.223 0.047 0.000 3.086 48 L HA 0.022 4.340 4.340 -0.036 0.000 0.274 48 L C 1.910 178.789 176.870 0.015 0.000 1.184 48 L CA 0.081 54.943 54.840 0.037 0.000 1.002 48 L CB 0.193 42.281 42.059 0.047 0.000 1.383 48 L HN 0.424 nan 8.230 nan 0.000 0.582 49 S N -0.924 114.786 115.700 0.016 0.000 2.474 49 S HA -0.062 4.387 4.470 -0.036 0.000 0.235 49 S C 0.978 175.577 174.600 -0.001 0.000 0.997 49 S CA 0.879 59.084 58.200 0.008 0.000 0.949 49 S CB -0.460 62.747 63.200 0.012 0.000 0.766 49 S HN 0.458 nan 8.310 nan 0.000 0.517 50 T N -2.952 111.600 114.554 -0.004 0.000 2.900 50 T HA 0.585 4.913 4.350 -0.036 0.000 0.303 50 T C -2.721 171.970 174.700 -0.016 0.000 1.142 50 T CA -1.757 60.337 62.100 -0.010 0.000 1.007 50 T CB 1.768 70.632 68.868 -0.006 0.000 1.156 50 T HN -0.212 nan 8.240 nan 0.000 0.490 51 P HA -0.136 nan 4.420 nan 0.000 0.214 51 P C 1.266 178.552 177.300 -0.024 0.000 1.169 51 P CA 1.421 64.501 63.100 -0.032 0.000 0.908 51 P CB -0.054 31.624 31.700 -0.038 0.000 0.791 52 D N -0.559 119.830 120.400 -0.018 0.000 2.170 52 D HA -0.229 4.390 4.640 -0.036 0.000 0.193 52 D C 1.839 178.135 176.300 -0.005 0.000 1.004 52 D CA 1.907 55.900 54.000 -0.011 0.000 0.860 52 D CB -0.481 40.314 40.800 -0.009 0.000 0.931 52 D HN 0.176 nan 8.370 nan 0.000 0.448 53 A N 0.898 123.717 122.820 -0.003 0.000 1.897 53 A HA -0.064 4.235 4.320 -0.036 0.000 0.215 53 A C 2.635 180.226 177.584 0.012 0.000 1.181 53 A CA 0.825 52.866 52.037 0.006 0.000 0.620 53 A CB -0.657 18.349 19.000 0.010 0.000 0.821 53 A HN 0.121 nan 8.150 nan 0.000 0.443 54 V N 0.331 120.247 119.914 0.004 0.000 2.231 54 V HA -0.349 3.749 4.120 -0.036 0.000 0.250 54 V C 2.564 178.660 176.094 0.003 0.000 1.058 54 V CA 2.249 64.550 62.300 0.002 0.000 1.022 54 V CB -0.791 31.018 31.823 -0.024 0.000 0.640 54 V HN 0.529 nan 8.190 nan 0.000 0.445 55 M N 0.622 120.218 119.600 -0.006 0.000 2.476 55 M HA -0.018 4.440 4.480 -0.036 0.000 0.262 55 M C 2.090 178.392 176.300 0.003 0.000 1.079 55 M CA 1.751 57.048 55.300 -0.005 0.000 1.104 55 M CB -1.302 31.291 32.600 -0.013 0.000 1.409 55 M HN 0.668 nan 8.290 nan 0.000 0.467 56 S N -0.952 114.751 115.700 0.006 0.000 2.539 56 S HA 0.079 4.528 4.470 -0.036 0.000 0.221 56 S C 0.633 175.240 174.600 0.012 0.000 0.987 56 S CA -0.572 57.632 58.200 0.007 0.000 0.929 56 S CB -0.053 63.149 63.200 0.003 0.000 0.832 56 S HN 0.400 nan 8.310 nan 0.000 0.492 57 N N 1.852 120.565 118.700 0.022 0.000 2.475 57 N HA 0.262 4.980 4.740 -0.036 0.000 0.267 57 N C 1.035 176.558 175.510 0.021 0.000 1.169 57 N CA 0.673 53.741 53.050 0.030 0.000 0.947 57 N CB 1.422 39.946 38.487 0.062 0.000 1.061 57 N HN 0.343 nan 8.380 nan 0.000 0.466 58 A N 5.164 127.981 122.820 -0.005 0.000 2.016 58 A HA -0.027 4.271 4.320 -0.036 0.000 0.217 58 A C 1.967 179.519 177.584 -0.053 0.000 1.162 58 A CA 0.808 52.833 52.037 -0.021 0.000 0.662 58 A CB -0.064 18.921 19.000 -0.026 0.000 0.812 58 A HN 0.643 nan 8.150 nan 0.000 0.450 59 K N -0.136 120.187 120.400 -0.129 0.000 2.288 59 K HA 0.011 4.310 4.320 -0.036 0.000 0.201 59 K C 1.855 178.376 176.600 -0.132 0.000 1.048 59 K CA 0.896 56.974 56.287 -0.348 0.000 0.956 59 K CB -0.301 31.650 32.500 -0.915 0.000 0.746 59 K HN 0.359 nan 8.250 nan 0.000 0.461 60 V N 1.790 121.758 119.914 0.089 0.000 2.302 60 V HA -0.205 3.893 4.120 -0.036 0.000 0.243 60 V C 2.122 178.311 176.094 0.158 0.000 1.036 60 V CA 1.524 63.966 62.300 0.236 0.000 1.020 60 V CB -0.232 31.679 31.823 0.147 0.000 0.657 60 V HN 0.318 nan 8.190 nan 0.000 0.453 61 K N 1.027 121.476 120.400 0.081 0.000 2.063 61 K HA -0.171 4.127 4.320 -0.036 0.000 0.208 61 K C 2.241 178.885 176.600 0.074 0.000 1.048 61 K CA 1.696 58.020 56.287 0.061 0.000 0.928 61 K CB -0.539 31.980 32.500 0.031 0.000 0.713 61 K HN 0.445 nan 8.250 nan 0.000 0.442 62 A N 1.562 124.421 122.820 0.064 0.000 1.898 62 A HA -0.206 4.093 4.320 -0.036 0.000 0.216 62 A C 2.053 179.721 177.584 0.139 0.000 1.181 62 A CA 1.711 53.788 52.037 0.065 0.000 0.620 62 A CB -0.726 18.285 19.000 0.017 0.000 0.819 62 A HN 0.363 nan 8.150 nan 0.000 0.442 63 H N -0.198 118.940 119.070 0.112 0.000 2.389 63 H HA -0.003 4.531 4.556 -0.036 0.000 0.299 63 H C 2.183 177.627 175.328 0.192 0.000 1.081 63 H CA 1.513 57.691 56.048 0.216 0.000 1.345 63 H CB -0.591 29.419 29.762 0.413 0.000 1.393 63 H HN 0.343 nan 8.280 nan 0.000 0.520 64 G N 0.267 109.142 108.800 0.125 0.000 2.421 64 G HA2 -0.338 3.600 3.960 -0.036 0.000 0.216 64 G HA3 -0.338 3.600 3.960 -0.036 0.000 0.216 64 G C 1.769 176.694 174.900 0.043 0.000 1.171 64 G CA 0.989 46.128 45.100 0.066 0.000 0.775 64 G HN 0.414 nan 8.290 nan 0.000 0.543 65 K N 0.548 120.977 120.400 0.048 0.000 2.001 65 K HA -0.202 4.096 4.320 -0.036 0.000 0.223 65 K C 2.447 179.079 176.600 0.052 0.000 1.055 65 K CA 2.050 58.367 56.287 0.051 0.000 0.965 65 K CB -0.348 32.180 32.500 0.047 0.000 0.730 65 K HN 0.137 nan 8.250 nan 0.000 0.449 66 K N -0.239 120.171 120.400 0.017 0.000 2.077 66 K HA -0.177 4.121 4.320 -0.036 0.000 0.213 66 K C 1.928 178.533 176.600 0.008 0.000 1.051 66 K CA 1.890 58.179 56.287 0.002 0.000 0.929 66 K CB -0.577 31.911 32.500 -0.020 0.000 0.715 66 K HN 0.116 nan 8.250 nan 0.000 0.451 67 V N 0.583 120.468 119.914 -0.048 0.000 2.407 67 V HA -0.194 3.904 4.120 -0.036 0.000 0.248 67 V C 2.083 178.339 176.094 0.270 0.000 1.055 67 V CA 1.341 63.680 62.300 0.064 0.000 1.049 67 V CB -0.313 31.530 31.823 0.033 0.000 0.662 67 V HN 0.360 nan 8.190 nan 0.000 0.455 68 L N 0.034 121.401 121.223 0.241 0.000 2.179 68 L HA -0.001 4.317 4.340 -0.036 0.000 0.208 68 L C 2.184 179.302 176.870 0.413 0.000 1.096 68 L CA 1.511 56.573 54.840 0.372 0.000 0.779 68 L CB -1.041 41.154 42.059 0.227 0.000 0.922 68 L HN 0.392 nan 8.230 nan 0.000 0.443 69 N N -0.644 118.208 118.700 0.253 0.000 2.309 69 N HA -0.128 4.590 4.740 -0.036 0.000 0.182 69 N C 1.871 177.487 175.510 0.176 0.000 1.018 69 N CA 0.983 54.158 53.050 0.208 0.000 0.876 69 N CB 0.254 38.809 38.487 0.114 0.000 0.972 69 N HN 0.182 nan 8.380 nan 0.000 0.434 70 S N -0.344 115.451 115.700 0.159 0.000 2.395 70 S HA 0.105 4.553 4.470 -0.036 0.000 0.225 70 S C 1.579 176.218 174.600 0.066 0.000 1.027 70 S CA 0.275 58.493 58.200 0.031 0.000 0.965 70 S CB -0.054 63.147 63.200 0.003 0.000 0.812 70 S HN 0.211 nan 8.310 nan 0.000 0.482 71 F N 1.943 121.973 119.950 0.135 0.000 2.186 71 F HA -0.060 4.445 4.527 -0.037 0.000 0.299 71 F C 2.681 178.462 175.800 -0.030 0.000 1.090 71 F CA 0.982 59.024 58.000 0.069 0.000 1.307 71 F CB -0.472 38.532 39.000 0.007 0.000 1.019 71 F HN 0.109 nan 8.300 nan 0.000 0.489 72 S N -0.275 115.616 115.700 0.317 0.000 2.400 72 S HA -0.194 4.254 4.470 -0.036 0.000 0.232 72 S C 1.546 176.178 174.600 0.054 0.000 1.025 72 S CA 1.468 59.795 58.200 0.212 0.000 0.993 72 S CB -0.320 63.128 63.200 0.413 0.000 0.808 72 S HN 0.368 nan 8.310 nan 0.000 0.478 73 D N 1.180 121.589 120.400 0.014 0.000 2.091 73 D HA 0.024 4.642 4.640 -0.036 0.000 0.199 73 D C 2.291 178.524 176.300 -0.112 0.000 0.980 73 D CA 1.162 55.117 54.000 -0.075 0.000 0.831 73 D CB -1.001 39.705 40.800 -0.158 0.000 0.987 73 D HN 0.420 nan 8.370 nan 0.000 0.460 74 G N 1.367 110.104 108.800 -0.105 0.000 2.505 74 G HA2 -0.264 3.675 3.960 -0.036 0.000 0.220 74 G HA3 -0.264 3.675 3.960 -0.036 0.000 0.220 74 G C 1.532 176.417 174.900 -0.025 0.000 1.145 74 G CA 0.570 45.695 45.100 0.041 0.000 0.761 74 G HN 0.164 nan 8.290 nan 0.000 0.571 75 L N 0.503 121.667 121.223 -0.099 0.000 2.129 75 L HA -0.063 4.255 4.340 -0.036 0.000 0.212 75 L C 2.665 179.471 176.870 -0.106 0.000 1.087 75 L CA 1.482 56.220 54.840 -0.170 0.000 0.757 75 L CB -0.493 41.370 42.059 -0.327 0.000 0.896 75 L HN 0.139 nan 8.230 nan 0.000 0.434 76 K N -0.229 120.132 120.400 -0.065 0.000 2.228 76 K HA 0.017 4.316 4.320 -0.036 0.000 0.202 76 K C 0.410 176.985 176.600 -0.041 0.000 1.051 76 K CA 0.598 56.861 56.287 -0.041 0.000 0.960 76 K CB -0.481 32.006 32.500 -0.022 0.000 0.743 76 K HN 0.480 nan 8.250 nan 0.000 0.458 77 N N 0.825 119.498 118.700 -0.045 0.000 2.886 77 N HA 0.219 4.937 4.740 -0.036 0.000 0.285 77 N C 0.371 175.869 175.510 -0.020 0.000 1.706 77 N CA -0.130 52.900 53.050 -0.034 0.000 0.904 77 N CB 0.696 39.158 38.487 -0.041 0.000 1.224 77 N HN -0.140 nan 8.380 nan 0.000 0.488 78 L N -0.166 121.038 121.223 -0.032 0.000 2.291 78 L HA -0.061 4.257 4.340 -0.036 0.000 0.214 78 L C 1.187 178.049 176.870 -0.013 0.000 1.120 78 L CA 1.083 55.904 54.840 -0.031 0.000 0.799 78 L CB 0.123 42.145 42.059 -0.062 0.000 0.925 78 L HN 0.444 nan 8.230 nan 0.000 0.446 79 D N -0.420 119.974 120.400 -0.010 0.000 2.349 79 D HA -0.066 4.552 4.640 -0.036 0.000 0.224 79 D C 0.494 176.800 176.300 0.011 0.000 1.029 79 D CA 0.611 54.613 54.000 0.004 0.000 0.879 79 D CB 0.099 40.906 40.800 0.010 0.000 0.906 79 D HN 0.210 nan 8.370 nan 0.000 0.528 80 N N 0.504 119.210 118.700 0.011 0.000 2.646 80 N HA 0.007 4.725 4.740 -0.036 0.000 0.296 80 N C 0.763 176.297 175.510 0.039 0.000 1.886 80 N CA -0.106 52.954 53.050 0.016 0.000 0.855 80 N CB -0.004 38.482 38.487 -0.001 0.000 1.336 80 N HN -0.246 nan 8.380 nan 0.000 0.496 81 L N 0.911 122.176 121.223 0.070 0.000 2.012 81 L HA -0.069 4.249 4.340 -0.036 0.000 0.210 81 L C 2.030 179.011 176.870 0.185 0.000 1.073 81 L CA 1.643 56.584 54.840 0.167 0.000 0.748 81 L CB -0.824 41.271 42.059 0.061 0.000 0.891 81 L HN 0.373 nan 8.230 nan 0.000 0.431 82 K N -0.710 119.746 120.400 0.093 0.000 2.049 82 K HA -0.247 4.051 4.320 -0.036 0.000 0.219 82 K C 2.014 178.628 176.600 0.024 0.000 1.056 82 K CA 1.873 58.202 56.287 0.070 0.000 0.946 82 K CB -0.956 31.580 32.500 0.061 0.000 0.723 82 K HN 0.481 nan 8.250 nan 0.000 0.453 83 G N -0.145 108.654 108.800 -0.002 0.000 2.480 83 G HA2 -0.275 3.663 3.960 -0.036 0.000 0.216 83 G HA3 -0.275 3.663 3.960 -0.036 0.000 0.216 83 G C 1.444 176.311 174.900 -0.055 0.000 1.200 83 G CA 1.582 46.659 45.100 -0.038 0.000 0.782 83 G HN 0.301 nan 8.290 nan 0.000 0.554 84 T N 0.569 115.082 114.554 -0.068 0.000 2.751 84 T HA -0.163 4.166 4.350 -0.036 0.000 0.268 84 T C 1.395 175.872 174.700 -0.370 0.000 1.045 84 T CA 1.413 63.379 62.100 -0.224 0.000 1.142 84 T CB -0.277 68.440 68.868 -0.251 0.000 0.851 84 T HN 0.291 nan 8.240 nan 0.000 0.474 85 F N -0.684 119.191 119.950 -0.125 0.000 2.772 85 F HA 0.587 5.093 4.527 -0.036 0.000 0.316 85 F C 1.794 177.511 175.800 -0.139 0.000 1.114 85 F CA -0.619 57.291 58.000 -0.149 0.000 1.191 85 F CB -0.237 38.637 39.000 -0.211 0.000 1.065 85 F HN 0.020 nan 8.300 nan 0.000 0.534 86 A N 0.900 123.721 122.820 0.002 0.000 1.884 86 A HA -0.274 4.025 4.320 -0.036 0.000 0.219 86 A C 2.349 179.903 177.584 -0.049 0.000 1.197 86 A CA 2.112 54.117 52.037 -0.053 0.000 0.637 86 A CB -0.440 18.510 19.000 -0.084 0.000 0.827 86 A HN 0.339 nan 8.150 nan 0.000 0.450 87 K N -0.795 119.577 120.400 -0.046 0.000 2.025 87 K HA 0.005 4.303 4.320 -0.036 0.000 0.207 87 K C 1.988 178.584 176.600 -0.007 0.000 1.049 87 K CA 1.304 57.568 56.287 -0.038 0.000 0.933 87 K CB -0.374 32.100 32.500 -0.043 0.000 0.714 87 K HN 0.475 nan 8.250 nan 0.000 0.438 88 L N 0.744 121.981 121.223 0.023 0.000 2.083 88 L HA -0.201 4.117 4.340 -0.036 0.000 0.209 88 L C 2.666 179.631 176.870 0.158 0.000 1.083 88 L CA 0.886 55.796 54.840 0.117 0.000 0.752 88 L CB -0.382 41.753 42.059 0.127 0.000 0.899 88 L HN 0.215 nan 8.230 nan 0.000 0.433 89 S N -0.335 115.378 115.700 0.023 0.000 2.370 89 S HA -0.288 4.160 4.470 -0.036 0.000 0.226 89 S C 1.923 176.477 174.600 -0.076 0.000 1.033 89 S CA 1.914 60.077 58.200 -0.062 0.000 1.011 89 S CB -0.106 63.028 63.200 -0.109 0.000 0.852 89 S HN 0.468 nan 8.310 nan 0.000 0.457 90 E N -0.298 119.859 120.200 -0.071 0.000 2.152 90 E HA -0.103 4.225 4.350 -0.036 0.000 0.192 90 E C 2.000 178.534 176.600 -0.110 0.000 0.983 90 E CA 0.995 57.332 56.400 -0.105 0.000 0.818 90 E CB -0.155 29.497 29.700 -0.080 0.000 0.758 90 E HN 0.529 nan 8.360 nan 0.000 0.467 91 L N 0.109 121.292 121.223 -0.067 0.000 2.007 91 L HA -0.106 4.213 4.340 -0.036 0.000 0.205 91 L C 1.879 178.629 176.870 -0.199 0.000 1.073 91 L CA 2.043 56.806 54.840 -0.127 0.000 0.744 91 L CB -0.690 41.292 42.059 -0.128 0.000 0.898 91 L HN 0.127 nan 8.230 nan 0.000 0.435 92 H N -0.981 118.054 119.070 -0.060 0.000 2.330 92 H HA -0.265 4.268 4.556 -0.039 0.000 0.290 92 H C 2.278 177.533 175.328 -0.121 0.000 1.111 92 H CA 2.483 58.520 56.048 -0.019 0.000 1.226 92 H CB -0.885 28.967 29.762 0.150 0.000 1.355 92 H HN 0.464 nan 8.280 nan 0.000 0.485 93 C N -0.231 118.962 119.300 -0.177 0.000 2.485 93 C HA -0.013 4.426 4.460 -0.036 0.000 0.277 93 C C 2.146 176.839 174.990 -0.494 0.000 1.376 93 C CA 0.277 59.064 59.018 -0.386 0.000 1.759 93 C CB -0.039 27.200 27.740 -0.836 0.000 1.970 93 C HN 0.613 nan 8.230 nan 0.000 0.509 94 D N 0.491 120.642 120.400 -0.415 0.000 2.369 94 D HA -0.009 4.610 4.640 -0.036 0.000 0.231 94 D C 1.967 178.018 176.300 -0.415 0.000 0.967 94 D CA 0.882 54.647 54.000 -0.392 0.000 0.905 94 D CB -0.037 40.660 40.800 -0.171 0.000 1.044 94 D HN 0.355 nan 8.370 nan 0.000 0.487 95 K N 0.539 120.782 120.400 -0.261 0.000 2.244 95 K HA 0.177 4.475 4.320 -0.036 0.000 0.200 95 K C 2.289 178.863 176.600 -0.042 0.000 1.052 95 K CA 0.247 56.474 56.287 -0.099 0.000 0.980 95 K CB 0.121 32.581 32.500 -0.067 0.000 0.838 95 K HN 0.162 nan 8.250 nan 0.000 0.481 96 L N -0.416 120.727 121.223 -0.133 0.000 2.221 96 L HA 0.157 4.476 4.340 -0.036 0.000 0.202 96 L C -0.022 176.942 176.870 0.156 0.000 1.074 96 L CA 0.163 54.998 54.840 -0.009 0.000 0.795 96 L CB -0.598 41.380 42.059 -0.135 0.000 0.960 96 L HN 0.246 nan 8.230 nan 0.000 0.458 97 H N 0.202 119.311 119.070 0.064 0.000 2.969 97 H HA -0.076 4.466 4.556 -0.024 0.000 0.347 97 H C -1.007 174.398 175.328 0.129 0.000 1.235 97 H CA 0.002 56.136 56.048 0.143 0.000 1.179 97 H CB -1.508 28.341 29.762 0.146 0.000 1.578 97 H HN 0.068 nan 8.280 nan 0.000 0.431 98 V N 2.100 122.052 119.914 0.063 0.000 2.370 98 V HA 0.096 4.195 4.120 -0.036 0.000 0.283 98 V C 0.925 176.923 176.094 -0.161 0.000 1.023 98 V CA -0.600 61.586 62.300 -0.191 0.000 0.857 98 V CB 2.024 33.561 31.823 -0.477 0.000 0.985 98 V HN 0.442 nan 8.190 nan 0.000 0.443 99 D N 6.656 126.997 120.400 -0.097 0.000 2.414 99 D HA 0.100 4.718 4.640 -0.036 0.000 0.242 99 D C -1.578 174.480 176.300 -0.403 0.000 1.129 99 D CA -1.268 52.635 54.000 -0.161 0.000 0.885 99 D CB 2.294 43.046 40.800 -0.080 0.000 1.198 99 D HN 0.227 nan 8.370 nan 0.000 0.437 100 P HA -0.127 nan 4.420 nan 0.000 0.218 100 P C 0.978 178.118 177.300 -0.267 0.000 1.149 100 P CA 0.739 63.556 63.100 -0.472 0.000 0.817 100 P CB 0.238 31.995 31.700 0.095 0.000 0.785 101 E N 0.622 120.736 120.200 -0.142 0.000 2.279 101 E HA -0.244 4.084 4.350 -0.036 0.000 0.205 101 E C 1.352 177.929 176.600 -0.038 0.000 1.028 101 E CA 1.765 58.130 56.400 -0.057 0.000 0.830 101 E CB -1.218 28.450 29.700 -0.052 0.000 0.736 101 E HN 0.367 nan 8.360 nan 0.000 0.478 102 N N -1.784 116.841 118.700 -0.124 0.000 2.415 102 N HA 0.000 4.719 4.740 -0.036 0.000 0.176 102 N C 0.908 176.432 175.510 0.024 0.000 1.042 102 N CA 0.375 53.394 53.050 -0.052 0.000 0.902 102 N CB -0.033 38.419 38.487 -0.059 0.000 0.986 102 N HN 0.096 nan 8.380 nan 0.000 0.447 103 F N 1.489 121.454 119.950 0.025 0.000 2.365 103 F HA 0.008 4.520 4.527 -0.025 0.000 0.300 103 F C 1.999 177.815 175.800 0.025 0.000 1.090 103 F CA 0.807 58.809 58.000 0.004 0.000 1.408 103 F CB -0.177 38.803 39.000 -0.033 0.000 1.060 103 F HN -0.081 nan 8.300 nan 0.000 0.534 104 K N -0.063 120.461 120.400 0.207 0.000 2.186 104 K HA 0.040 4.339 4.320 -0.036 0.000 0.202 104 K C 2.013 178.666 176.600 0.088 0.000 1.052 104 K CA 0.555 56.925 56.287 0.138 0.000 0.965 104 K CB -0.077 32.483 32.500 0.099 0.000 0.746 104 K HN 0.214 nan 8.250 nan 0.000 0.457 105 L N 0.488 121.722 121.223 0.018 0.000 2.005 105 L HA -0.153 4.166 4.340 -0.036 0.000 0.207 105 L C 2.347 179.253 176.870 0.060 0.000 1.072 105 L CA 0.692 55.499 54.840 -0.055 0.000 0.744 105 L CB -0.663 41.177 42.059 -0.365 0.000 0.895 105 L HN 0.150 nan 8.230 nan 0.000 0.433 106 L N 0.899 122.186 121.223 0.107 0.000 2.051 106 L HA -0.153 4.165 4.340 -0.036 0.000 0.214 106 L C 2.342 179.312 176.870 0.166 0.000 1.076 106 L CA 2.202 57.139 54.840 0.161 0.000 0.758 106 L CB -1.026 41.163 42.059 0.218 0.000 0.890 106 L HN 0.185 nan 8.230 nan 0.000 0.433 107 G N -0.914 108.002 108.800 0.194 0.000 2.480 107 G HA2 -0.350 3.588 3.960 -0.036 0.000 0.216 107 G HA3 -0.350 3.588 3.960 -0.036 0.000 0.216 107 G C 1.397 176.371 174.900 0.123 0.000 1.200 107 G CA 1.013 46.227 45.100 0.189 0.000 0.782 107 G HN 0.602 nan 8.290 nan 0.000 0.554 108 N N 0.146 118.918 118.700 0.120 0.000 2.132 108 N HA -0.191 4.527 4.740 -0.036 0.000 0.191 108 N C 2.301 177.868 175.510 0.095 0.000 1.015 108 N CA 1.440 54.556 53.050 0.110 0.000 0.864 108 N CB -0.139 38.417 38.487 0.115 0.000 1.006 108 N HN 0.333 nan 8.380 nan 0.000 0.430 109 V N -0.076 119.898 119.914 0.099 0.000 2.488 109 V HA -0.029 4.070 4.120 -0.036 0.000 0.246 109 V C 1.829 177.920 176.094 -0.005 0.000 1.046 109 V CA 0.933 63.273 62.300 0.065 0.000 1.053 109 V CB -0.522 31.356 31.823 0.092 0.000 0.679 109 V HN 0.311 nan 8.190 nan 0.000 0.458 110 L N 0.132 121.349 121.223 -0.011 0.000 2.043 110 L HA -0.151 4.167 4.340 -0.036 0.000 0.212 110 L C 2.639 179.445 176.870 -0.106 0.000 1.075 110 L CA 2.521 57.310 54.840 -0.084 0.000 0.752 110 L CB -0.427 41.553 42.059 -0.133 0.000 0.891 110 L HN 0.344 nan 8.230 nan 0.000 0.432 111 V N -0.453 119.438 119.914 -0.038 0.000 2.324 111 V HA -0.389 3.710 4.120 -0.036 0.000 0.250 111 V C 2.635 178.661 176.094 -0.113 0.000 1.060 111 V CA 2.127 64.413 62.300 -0.023 0.000 1.042 111 V CB -0.573 31.321 31.823 0.118 0.000 0.650 111 V HN 0.621 nan 8.190 nan 0.000 0.450 112 C N -1.108 118.158 119.300 -0.058 0.000 2.446 112 C HA -0.026 4.412 4.460 -0.036 0.000 0.279 112 C C 2.610 177.538 174.990 -0.104 0.000 1.366 112 C CA 0.586 59.571 59.018 -0.055 0.000 1.763 112 C CB -0.662 27.063 27.740 -0.025 0.000 1.929 112 C HN 0.467 nan 8.230 nan 0.000 0.509 113 V N 0.708 120.529 119.914 -0.154 0.000 2.535 113 V HA -0.100 3.998 4.120 -0.036 0.000 0.246 113 V C 2.239 178.168 176.094 -0.275 0.000 1.045 113 V CA 1.397 63.586 62.300 -0.186 0.000 1.058 113 V CB -0.505 31.177 31.823 -0.236 0.000 0.689 113 V HN 0.520 nan 8.190 nan 0.000 0.461 114 L N 0.471 121.476 121.223 -0.363 0.000 2.083 114 L HA -0.138 4.180 4.340 -0.036 0.000 0.209 114 L C 2.661 179.208 176.870 -0.538 0.000 1.083 114 L CA 1.678 56.258 54.840 -0.434 0.000 0.752 114 L CB -0.758 40.952 42.059 -0.582 0.000 0.899 114 L HN 0.364 nan 8.230 nan 0.000 0.433 115 A N -1.358 121.070 122.820 -0.654 0.000 1.970 115 A HA -0.205 4.093 4.320 -0.036 0.000 0.216 115 A C 2.250 179.803 177.584 -0.051 0.000 1.170 115 A CA 0.916 52.716 52.037 -0.395 0.000 0.645 115 A CB -0.854 18.044 19.000 -0.170 0.000 0.816 115 A HN 0.485 nan 8.150 nan 0.000 0.447 116 H N -1.055 117.944 119.070 -0.118 0.000 2.390 116 H HA -0.191 4.344 4.556 -0.035 0.000 0.298 116 H C 1.784 177.109 175.328 -0.004 0.000 1.106 116 H CA 2.076 58.112 56.048 -0.021 0.000 1.297 116 H CB -0.075 29.699 29.762 0.020 0.000 1.375 116 H HN 0.742 nan 8.280 nan 0.000 0.509 117 H N -1.686 117.163 119.070 -0.368 0.000 2.418 117 H HA -0.026 4.509 4.556 -0.036 0.000 0.300 117 H C 1.530 176.450 175.328 -0.680 0.000 1.041 117 H CA 0.697 56.362 56.048 -0.637 0.000 1.364 117 H CB 0.188 29.472 29.762 -0.797 0.000 1.439 117 H HN 0.308 nan 8.280 nan 0.000 0.540 118 F N 0.542 120.469 119.950 -0.039 0.000 2.754 118 F HA 0.143 4.648 4.527 -0.037 0.000 0.297 118 F C 2.042 177.855 175.800 0.021 0.000 1.122 118 F CA 0.390 58.387 58.000 -0.006 0.000 1.400 118 F CB 0.051 39.075 39.000 0.040 0.000 1.117 118 F HN 0.221 nan 8.300 nan 0.000 0.587 119 G N 1.175 110.034 108.800 0.099 0.000 2.702 119 G HA2 -0.457 3.481 3.960 -0.036 0.000 0.342 119 G HA3 -0.457 3.481 3.960 -0.036 0.000 0.342 119 G C 1.440 176.438 174.900 0.164 0.000 1.258 119 G CA 1.068 46.226 45.100 0.097 0.000 0.990 119 G HN 0.153 nan 8.290 nan 0.000 0.548 120 K N 0.971 121.445 120.400 0.122 0.000 2.148 120 K HA 0.083 4.381 4.320 -0.036 0.000 0.204 120 K C 2.395 179.076 176.600 0.135 0.000 1.050 120 K CA 1.478 57.837 56.287 0.119 0.000 0.942 120 K CB -0.641 31.905 32.500 0.076 0.000 0.724 120 K HN 0.702 nan 8.250 nan 0.000 0.446 121 E N -0.599 119.698 120.200 0.162 0.000 2.208 121 E HA -0.206 4.122 4.350 -0.036 0.000 0.202 121 E C 0.089 176.813 176.600 0.206 0.000 1.014 121 E CA 0.648 57.154 56.400 0.177 0.000 0.819 121 E CB -0.144 29.692 29.700 0.226 0.000 0.735 121 E HN 0.124 nan 8.360 nan 0.000 0.469 122 F N 2.382 122.392 119.950 0.100 0.000 2.668 122 F HA -0.002 4.503 4.527 -0.037 0.000 0.365 122 F C 0.540 176.376 175.800 0.059 0.000 1.165 122 F CA 0.033 58.078 58.000 0.075 0.000 1.344 122 F CB -0.828 38.234 39.000 0.105 0.000 1.658 122 F HN -0.197 nan 8.300 nan 0.000 0.620 123 T N 0.112 114.642 114.554 -0.040 0.000 2.856 123 T HA 0.006 4.334 4.350 -0.036 0.000 0.329 123 T C -1.353 173.233 174.700 -0.190 0.000 1.094 123 T CA -1.101 60.946 62.100 -0.088 0.000 1.112 123 T CB 0.761 69.600 68.868 -0.047 0.000 1.009 123 T HN 0.136 nan 8.240 nan 0.000 0.550 124 P HA -0.154 nan 4.420 nan 0.000 0.217 124 P C 1.689 178.928 177.300 -0.101 0.000 1.151 124 P CA 1.273 64.321 63.100 -0.086 0.000 0.849 124 P CB -0.011 31.668 31.700 -0.035 0.000 0.787 125 Q N -0.867 118.881 119.800 -0.087 0.000 2.030 125 Q HA -0.122 4.196 4.340 -0.036 0.000 0.204 125 Q C 2.137 178.075 176.000 -0.104 0.000 0.986 125 Q CA 1.490 57.248 55.803 -0.075 0.000 0.843 125 Q CB -1.565 27.143 28.738 -0.051 0.000 0.904 125 Q HN 0.110 nan 8.270 nan 0.000 0.420 126 V N 0.660 120.477 119.914 -0.162 0.000 2.407 126 V HA -0.272 3.826 4.120 -0.036 0.000 0.248 126 V C 2.305 178.243 176.094 -0.260 0.000 1.055 126 V CA 2.049 64.242 62.300 -0.178 0.000 1.049 126 V CB -0.685 31.007 31.823 -0.218 0.000 0.662 126 V HN 0.449 nan 8.190 nan 0.000 0.455 127 Q N 0.122 119.643 119.800 -0.465 0.000 2.119 127 Q HA -0.158 4.160 4.340 -0.036 0.000 0.201 127 Q C 2.249 178.232 176.000 -0.027 0.000 0.972 127 Q CA 1.672 57.258 55.803 -0.362 0.000 0.847 127 Q CB -0.199 28.349 28.738 -0.316 0.000 0.903 127 Q HN 0.616 nan 8.270 nan 0.000 0.433 128 A N 1.043 123.838 122.820 -0.041 0.000 1.873 128 A HA -0.098 4.201 4.320 -0.036 0.000 0.215 128 A C 2.326 179.918 177.584 0.013 0.000 1.186 128 A CA 1.603 53.641 52.037 0.001 0.000 0.616 128 A CB -1.068 17.924 19.000 -0.014 0.000 0.823 128 A HN 0.557 nan 8.150 nan 0.000 0.442 129 A N -0.991 121.822 122.820 -0.011 0.000 1.859 129 A HA -0.227 4.071 4.320 -0.036 0.000 0.218 129 A C 2.081 179.639 177.584 -0.044 0.000 1.209 129 A CA 1.910 53.915 52.037 -0.054 0.000 0.639 129 A CB -1.165 17.776 19.000 -0.099 0.000 0.835 129 A HN 0.605 nan 8.150 nan 0.000 0.450 130 Y N 0.165 120.463 120.300 -0.004 0.000 2.315 130 Y HA -0.206 4.322 4.550 -0.037 0.000 0.288 130 Y C 2.768 178.702 175.900 0.057 0.000 1.154 130 Y CA 1.634 59.762 58.100 0.046 0.000 1.229 130 Y CB -0.067 38.475 38.460 0.136 0.000 0.980 130 Y HN 0.363 nan 8.280 nan 0.000 0.540 131 Q N 0.286 120.210 119.800 0.206 0.000 2.291 131 Q HA -0.162 4.156 4.340 -0.036 0.000 0.206 131 Q C 1.689 177.744 176.000 0.092 0.000 0.976 131 Q CA 1.273 57.161 55.803 0.143 0.000 0.875 131 Q CB -0.075 28.725 28.738 0.103 0.000 0.927 131 Q HN 0.570 nan 8.270 nan 0.000 0.450 132 K N -0.482 119.951 120.400 0.054 0.000 2.202 132 K HA 0.050 4.349 4.320 -0.036 0.000 0.201 132 K C 2.162 178.764 176.600 0.002 0.000 1.051 132 K CA 0.427 56.725 56.287 0.019 0.000 0.977 132 K CB 0.291 32.786 32.500 -0.009 0.000 0.792 132 K HN -0.057 nan 8.250 nan 0.000 0.469 133 V N 1.508 121.412 119.914 -0.016 0.000 2.307 133 V HA -0.215 3.883 4.120 -0.036 0.000 0.245 133 V C 2.333 178.468 176.094 0.067 0.000 1.045 133 V CA 1.466 63.754 62.300 -0.020 0.000 1.024 133 V CB -0.348 31.421 31.823 -0.090 0.000 0.651 133 V HN 0.026 nan 8.190 nan 0.000 0.449 134 V N 0.375 120.378 119.914 0.148 0.000 2.287 134 V HA -0.295 3.803 4.120 -0.036 0.000 0.248 134 V C 2.728 178.876 176.094 0.091 0.000 1.053 134 V CA 2.189 64.600 62.300 0.185 0.000 1.027 134 V CB -1.198 30.744 31.823 0.200 0.000 0.646 134 V HN 0.564 nan 8.190 nan 0.000 0.447 135 A N 0.403 123.262 122.820 0.066 0.000 1.865 135 A HA -0.122 4.176 4.320 -0.036 0.000 0.217 135 A C 2.486 180.063 177.584 -0.013 0.000 1.191 135 A CA 2.100 54.158 52.037 0.035 0.000 0.623 135 A CB -1.510 17.513 19.000 0.038 0.000 0.826 135 A HN 0.549 nan 8.150 nan 0.000 0.444 136 G N -0.413 108.372 108.800 -0.025 0.000 2.703 136 G HA2 -0.322 3.616 3.960 -0.036 0.000 0.222 136 G HA3 -0.322 3.616 3.960 -0.036 0.000 0.222 136 G C 1.539 176.328 174.900 -0.184 0.000 1.183 136 G CA 1.872 46.930 45.100 -0.071 0.000 0.775 136 G HN 0.438 nan 8.290 nan 0.000 0.615 137 V N 1.276 121.038 119.914 -0.253 0.000 2.453 137 V HA 0.004 4.103 4.120 -0.036 0.000 0.247 137 V C 3.291 179.040 176.094 -0.575 0.000 1.048 137 V CA 1.896 63.841 62.300 -0.591 0.000 1.049 137 V CB -0.743 30.698 31.823 -0.638 0.000 0.672 137 V HN 0.553 nan 8.190 nan 0.000 0.457 138 A N 0.177 122.810 122.820 -0.312 0.000 1.883 138 A HA -0.257 4.041 4.320 -0.036 0.000 0.217 138 A C 2.120 179.600 177.584 -0.172 0.000 1.186 138 A CA 2.010 53.903 52.037 -0.239 0.000 0.624 138 A CB -0.763 18.232 19.000 -0.010 0.000 0.822 138 A HN 0.588 nan 8.150 nan 0.000 0.444 139 N N 0.242 118.892 118.700 -0.083 0.000 2.053 139 N HA -0.306 4.412 4.740 -0.036 0.000 0.200 139 N C 2.030 177.486 175.510 -0.089 0.000 1.041 139 N CA 2.200 55.244 53.050 -0.010 0.000 0.882 139 N CB -0.627 37.858 38.487 -0.003 0.000 1.080 139 N HN 0.445 nan 8.380 nan 0.000 0.481 140 A N 1.579 124.296 122.820 -0.172 0.000 1.954 140 A HA -0.188 4.110 4.320 -0.036 0.000 0.222 140 A C 2.368 179.796 177.584 -0.261 0.000 1.199 140 A CA 1.475 53.401 52.037 -0.185 0.000 0.657 140 A CB -0.887 17.933 19.000 -0.299 0.000 0.823 140 A HN 0.406 nan 8.150 nan 0.000 0.463 141 L N -1.711 119.215 121.223 -0.494 0.000 2.313 141 L HA -0.028 4.290 4.340 -0.036 0.000 0.214 141 L C 2.629 179.265 176.870 -0.390 0.000 1.119 141 L CA 0.851 55.322 54.840 -0.614 0.000 0.809 141 L CB -0.285 41.042 42.059 -1.221 0.000 0.933 141 L HN 0.482 nan 8.230 nan 0.000 0.449 142 A N -2.090 120.600 122.820 -0.216 0.000 2.218 142 A HA -0.139 4.159 4.320 -0.036 0.000 0.209 142 A C 1.887 179.169 177.584 -0.504 0.000 1.168 142 A CA 0.106 52.142 52.037 -0.002 0.000 0.804 142 A CB -0.554 18.565 19.000 0.199 0.000 0.834 142 A HN 0.368 nan 8.150 nan 0.000 0.482 143 H N 1.376 120.106 119.070 -0.566 0.000 2.353 143 H HA -0.100 4.434 4.556 -0.037 0.000 0.298 143 H C 1.051 176.171 175.328 -0.346 0.000 1.103 143 H CA 1.546 57.272 56.048 -0.537 0.000 1.293 143 H CB 0.087 29.730 29.762 -0.197 0.000 1.372 143 H HN 0.236 nan 8.280 nan 0.000 0.501 144 K N 0.291 120.616 120.400 -0.124 0.000 2.589 144 K HA -0.151 4.147 4.320 -0.036 0.000 0.195 144 K C 0.385 176.888 176.600 -0.163 0.000 1.040 144 K CA 0.583 56.765 56.287 -0.175 0.000 0.950 144 K CB -0.179 32.162 32.500 -0.264 0.000 0.781 144 K HN 0.466 nan 8.250 nan 0.000 0.486 145 Y N -1.357 118.937 120.300 -0.010 0.000 2.527 145 Y HA 0.164 4.694 4.550 -0.034 0.000 0.247 145 Y C 0.516 176.544 175.900 0.215 0.000 1.138 145 Y CA -0.777 57.368 58.100 0.075 0.000 1.228 145 Y CB 0.311 38.812 38.460 0.069 0.000 1.252 145 Y HN 0.012 nan 8.280 nan 0.000 0.531 146 H N 0.000 119.184 119.070 0.189 0.000 2.539 146 H HA 0.000 4.533 4.556 -0.038 0.000 0.296 146 H CA 0.000 56.082 56.048 0.057 0.000 1.023 146 H CB 0.000 29.623 29.762 -0.231 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496