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 3bxe_1_A DATA FIRST_RESID 93 DATA SEQUENCE GLTLLEKTLK ERLNLKDAII VSGDSDQSPW VKKEMGRAAV ACMKKRFSGK DATA SEQUENCE NIVAVTGGTT IEAVAEMMTP DSKNRELLFV PARGGLGEDV KNQANTICAH DATA SEQUENCE MAEKASGTYR LLFVPGQLSQ GAYSSIIEEP SVKEVLNTIK SASMLVHGIG DATA SEQUENCE EAKTMAQRRN TPLEDLKKID DNDAVTEAFG YYFNADGEVV HKVHSVGMQL DATA SEQUENCE DDIDAIPDII AVAGGSSKAE AIEAYFKKPR NTVLVTDEGA AKKLLRDE 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 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 93 G C 0.000 174.894 174.900 -0.009 0.000 0.946 93 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 94 L N 0.729 121.947 121.223 -0.009 0.000 2.042 94 L HA 0.024 4.364 4.340 0.000 0.000 0.210 94 L C 3.086 179.947 176.870 -0.015 0.000 1.076 94 L CA 3.046 57.879 54.840 -0.011 0.000 0.749 94 L CB -0.472 41.582 42.059 -0.009 0.000 0.893 94 L HN 0.782 nan 8.230 nan 0.000 0.432 95 T N -1.573 112.973 114.554 -0.013 0.000 2.708 95 T HA -0.203 4.147 4.350 0.000 0.000 0.266 95 T C 1.910 176.600 174.700 -0.018 0.000 1.037 95 T CA 1.651 63.741 62.100 -0.016 0.000 1.146 95 T CB -0.255 68.605 68.868 -0.013 0.000 0.865 95 T HN 0.189 nan 8.240 nan 0.000 0.435 96 L N 0.669 121.883 121.223 -0.015 0.000 2.083 96 L HA 0.139 4.479 4.340 0.000 0.000 0.209 96 L C 2.221 179.080 176.870 -0.019 0.000 1.083 96 L CA 1.440 56.270 54.840 -0.016 0.000 0.752 96 L CB -0.891 41.161 42.059 -0.013 0.000 0.899 96 L HN 0.316 nan 8.230 nan 0.000 0.433 97 L N -0.448 120.763 121.223 -0.019 0.000 2.046 97 L HA -0.209 4.131 4.340 0.000 0.000 0.208 97 L C 2.407 179.259 176.870 -0.030 0.000 1.077 97 L CA 1.770 56.597 54.840 -0.022 0.000 0.747 97 L CB -0.569 41.478 42.059 -0.020 0.000 0.896 97 L HN 0.369 nan 8.230 nan 0.000 0.432 98 E N -0.834 119.348 120.200 -0.031 0.000 2.072 98 E HA -0.265 4.085 4.350 0.000 0.000 0.191 98 E C 2.143 178.716 176.600 -0.044 0.000 0.985 98 E CA 1.209 57.584 56.400 -0.040 0.000 0.801 98 E CB -0.117 29.560 29.700 -0.037 0.000 0.750 98 E HN 0.411 nan 8.360 nan 0.000 0.452 99 K N 0.410 120.789 120.400 -0.035 0.000 2.057 99 K HA -0.142 4.178 4.320 0.000 0.000 0.207 99 K C 2.012 178.590 176.600 -0.037 0.000 1.049 99 K CA 1.723 57.990 56.287 -0.034 0.000 0.931 99 K CB -0.012 32.472 32.500 -0.026 0.000 0.714 99 K HN 0.026 nan 8.250 nan 0.000 0.440 100 T N 1.806 116.340 114.554 -0.033 0.000 2.777 100 T HA -0.130 4.220 4.350 0.000 0.000 0.266 100 T C 1.721 176.396 174.700 -0.042 0.000 1.040 100 T CA 1.053 63.135 62.100 -0.031 0.000 1.141 100 T CB -0.164 68.689 68.868 -0.024 0.000 0.868 100 T HN 0.120 nan 8.240 nan 0.000 0.444 101 L N 1.471 122.664 121.223 -0.051 0.000 2.017 101 L HA -0.009 4.331 4.340 0.000 0.000 0.208 101 L C 2.430 179.240 176.870 -0.100 0.000 1.073 101 L CA 1.816 56.613 54.840 -0.072 0.000 0.745 101 L CB -0.493 41.519 42.059 -0.077 0.000 0.894 101 L HN 0.116 nan 8.230 nan 0.000 0.432 102 K N -0.579 119.764 120.400 -0.094 0.000 2.032 102 K HA -0.237 4.083 4.320 0.000 0.000 0.209 102 K C 1.948 178.496 176.600 -0.086 0.000 1.048 102 K CA 2.020 58.245 56.287 -0.105 0.000 0.927 102 K CB -0.135 32.318 32.500 -0.078 0.000 0.712 102 K HN 0.472 nan 8.250 nan 0.000 0.441 103 E N -0.235 119.928 120.200 -0.061 0.000 2.047 103 E HA -0.197 4.153 4.350 0.000 0.000 0.191 103 E C 2.204 178.778 176.600 -0.042 0.000 0.987 103 E CA 0.912 57.285 56.400 -0.045 0.000 0.799 103 E CB -0.030 29.651 29.700 -0.032 0.000 0.752 103 E HN 0.139 nan 8.360 nan 0.000 0.449 104 R N 0.857 121.331 120.500 -0.043 0.000 2.096 104 R HA -0.050 4.290 4.340 0.000 0.000 0.235 104 R C 1.747 178.028 176.300 -0.031 0.000 1.127 104 R CA 1.151 57.233 56.100 -0.030 0.000 0.968 104 R CB -0.068 30.217 30.300 -0.025 0.000 0.861 104 R HN 0.140 nan 8.270 nan 0.000 0.440 105 L N -0.041 121.140 121.223 -0.070 0.000 2.640 105 L HA 0.194 4.534 4.340 0.000 0.000 0.230 105 L C 0.214 177.028 176.870 -0.093 0.000 1.123 105 L CA -0.199 54.588 54.840 -0.087 0.000 0.900 105 L CB -0.169 41.740 42.059 -0.249 0.000 1.146 105 L HN 0.272 nan 8.230 nan 0.000 0.484 106 N N 1.634 120.291 118.700 -0.073 0.000 2.705 106 N HA -0.207 4.533 4.740 0.000 0.000 0.255 106 N C -0.507 174.956 175.510 -0.078 0.000 1.008 106 N CA 0.551 53.570 53.050 -0.052 0.000 0.742 106 N CB -1.210 37.269 38.487 -0.013 0.000 0.906 106 N HN 0.298 nan 8.380 nan 0.000 0.541 107 L N 0.200 121.336 121.223 -0.145 0.000 2.418 107 L HA 0.187 4.527 4.340 0.000 0.000 0.265 107 L C 1.928 178.748 176.870 -0.084 0.000 1.143 107 L CA -0.465 54.273 54.840 -0.170 0.000 0.809 107 L CB 0.665 42.563 42.059 -0.268 0.000 1.124 107 L HN 0.196 nan 8.230 nan 0.000 0.456 108 K N 0.183 120.553 120.400 -0.050 0.000 2.097 108 K HA -0.108 4.212 4.320 0.000 0.000 0.206 108 K C -0.175 176.398 176.600 -0.045 0.000 1.049 108 K CA 1.408 57.676 56.287 -0.030 0.000 0.933 108 K CB 0.279 32.775 32.500 -0.006 0.000 0.717 108 K HN 0.617 nan 8.250 nan 0.000 0.442 109 D N -2.444 117.917 120.400 -0.065 0.000 2.683 109 D HA 0.352 4.992 4.640 0.000 0.000 0.246 109 D C -2.026 174.218 176.300 -0.094 0.000 1.238 109 D CA -0.326 53.634 54.000 -0.068 0.000 0.759 109 D CB 1.994 42.764 40.800 -0.050 0.000 1.349 109 D HN 0.151 nan 8.370 nan 0.000 0.426 110 A N 1.570 124.338 122.820 -0.088 0.000 2.331 110 A HA 0.801 5.122 4.320 0.000 0.000 0.320 110 A C -0.721 176.824 177.584 -0.064 0.000 1.138 110 A CA -0.497 51.484 52.037 -0.093 0.000 0.790 110 A CB 0.562 19.503 19.000 -0.099 0.000 1.206 110 A HN 0.438 nan 8.150 nan 0.000 0.470 111 I N 3.443 123.978 120.570 -0.058 0.000 2.411 111 I HA 0.336 4.506 4.170 0.000 0.000 0.284 111 I C -0.968 175.126 176.117 -0.038 0.000 1.012 111 I CA -0.097 61.178 61.300 -0.043 0.000 1.119 111 I CB 1.440 39.417 38.000 -0.039 0.000 1.261 111 I HN 0.501 nan 8.210 nan 0.000 0.448 112 I N 7.302 127.853 120.570 -0.032 0.000 2.355 112 I HA 0.321 4.491 4.170 0.000 0.000 0.288 112 I C 0.237 176.343 176.117 -0.019 0.000 0.999 112 I CA -0.939 60.344 61.300 -0.027 0.000 1.163 112 I CB 1.614 39.597 38.000 -0.028 0.000 1.316 112 I HN 0.296 nan 8.210 nan 0.000 0.454 113 V N 2.385 122.289 119.914 -0.017 0.000 3.036 113 V HA 0.504 4.624 4.120 0.000 0.000 0.308 113 V C 0.509 176.598 176.094 -0.009 0.000 1.070 113 V CA -0.407 61.889 62.300 -0.008 0.000 1.056 113 V CB 1.472 33.294 31.823 -0.003 0.000 1.084 113 V HN 0.695 nan 8.190 nan 0.000 0.471 114 S N 1.849 117.551 115.700 0.004 0.000 2.576 114 S HA 0.657 5.128 4.470 0.000 0.000 0.276 114 S C 0.526 175.117 174.600 -0.015 0.000 1.339 114 S CA 0.536 58.739 58.200 0.005 0.000 1.039 114 S CB 0.477 63.694 63.200 0.029 0.000 0.902 114 S HN 2.177 nan 8.310 nan 0.000 0.516 115 G N 1.704 110.487 108.800 -0.028 0.000 2.685 115 G HA2 -0.051 3.909 3.960 0.000 0.000 0.387 115 G HA3 -0.051 3.909 3.960 0.000 0.000 0.387 115 G C -1.398 173.444 174.900 -0.097 0.000 1.324 115 G CA -0.461 44.599 45.100 -0.067 0.000 0.878 115 G HN 0.725 nan 8.290 nan 0.000 0.527 116 D N -0.488 119.828 120.400 -0.139 0.000 2.462 116 D HA 0.564 5.204 4.640 0.000 0.000 0.245 116 D C 1.680 177.862 176.300 -0.198 0.000 1.122 116 D CA 0.374 54.295 54.000 -0.132 0.000 0.864 116 D CB 1.174 41.917 40.800 -0.096 0.000 1.098 116 D HN 0.786 nan 8.370 nan 0.000 0.541 117 S N 2.460 118.054 115.700 -0.177 0.000 2.440 117 S HA -0.171 4.299 4.470 0.000 0.000 0.238 117 S C 1.065 175.567 174.600 -0.164 0.000 1.010 117 S CA 0.728 58.808 58.200 -0.199 0.000 0.972 117 S CB 0.069 63.190 63.200 -0.133 0.000 0.774 117 S HN 0.411 nan 8.310 nan 0.000 0.501 118 D N 0.959 121.287 120.400 -0.121 0.000 2.317 118 D HA 0.037 4.677 4.640 0.000 0.000 0.211 118 D C 2.053 178.292 176.300 -0.101 0.000 0.966 118 D CA 0.721 54.668 54.000 -0.089 0.000 0.876 118 D CB -0.039 40.726 40.800 -0.058 0.000 0.927 118 D HN 0.448 nan 8.370 nan 0.000 0.519 119 Q N -0.391 119.323 119.800 -0.143 0.000 2.462 119 Q HA 0.177 4.517 4.340 0.000 0.000 0.224 119 Q C 0.287 176.148 176.000 -0.233 0.000 0.911 119 Q CA 0.448 56.166 55.803 -0.141 0.000 0.925 119 Q CB 0.614 29.283 28.738 -0.115 0.000 1.063 119 Q HN -0.031 nan 8.270 nan 0.000 0.572 120 S N 2.678 118.115 115.700 -0.438 0.000 2.577 120 S HA 0.280 4.750 4.470 0.000 0.000 0.294 120 S C -2.022 172.059 174.600 -0.864 0.000 1.161 120 S CA -1.065 56.555 58.200 -0.967 0.000 1.143 120 S CB 1.719 64.064 63.200 -1.425 0.000 0.991 120 S HN -0.017 nan 8.310 nan 0.000 0.475 121 P HA -0.100 nan 4.420 nan 0.000 0.216 121 P C 1.298 178.525 177.300 -0.121 0.000 1.150 121 P CA 0.879 63.877 63.100 -0.169 0.000 0.837 121 P CB -0.091 31.620 31.700 0.018 0.000 0.786 122 W N -0.950 120.349 121.300 -0.002 0.000 2.538 122 W HA -0.043 4.617 4.660 -0.000 0.000 0.254 122 W C 1.169 177.686 176.519 -0.003 0.000 1.249 122 W CA 0.231 57.575 57.345 -0.003 0.000 1.253 122 W CB -1.980 27.478 29.460 -0.004 0.000 1.130 122 W HN -0.284 nan 8.180 nan 0.000 0.618 123 V N 1.919 121.560 119.914 -0.454 0.000 2.490 123 V HA -0.318 3.802 4.120 0.000 0.000 0.250 123 V C 2.776 178.818 176.094 -0.087 0.000 1.061 123 V CA 2.319 64.471 62.300 -0.248 0.000 1.064 123 V CB -0.995 30.625 31.823 -0.339 0.000 0.670 123 V HN 0.341 nan 8.190 nan 0.000 0.461 124 K N 0.412 120.765 120.400 -0.078 0.000 2.103 124 K HA -0.241 4.080 4.320 0.000 0.000 0.207 124 K C 2.177 178.784 176.600 0.011 0.000 1.048 124 K CA 1.636 57.906 56.287 -0.028 0.000 0.930 124 K CB -0.091 32.396 32.500 -0.022 0.000 0.716 124 K HN 0.457 nan 8.250 nan 0.000 0.444 125 K N 0.103 120.532 120.400 0.047 0.000 2.097 125 K HA -0.113 4.207 4.320 0.000 0.000 0.205 125 K C 1.968 178.603 176.600 0.059 0.000 1.050 125 K CA 1.098 57.423 56.287 0.063 0.000 0.938 125 K CB 0.027 32.588 32.500 0.102 0.000 0.718 125 K HN 0.141 nan 8.250 nan 0.000 0.442 126 E N 0.862 121.106 120.200 0.073 0.000 2.106 126 E HA -0.101 4.249 4.350 0.000 0.000 0.192 126 E C 1.988 178.603 176.600 0.025 0.000 0.984 126 E CA 1.082 57.518 56.400 0.059 0.000 0.806 126 E CB -0.108 29.642 29.700 0.084 0.000 0.750 126 E HN 0.352 nan 8.360 nan 0.000 0.458 127 M N -0.022 119.584 119.600 0.008 0.000 2.108 127 M HA -0.117 4.364 4.480 0.000 0.000 0.261 127 M C 2.327 178.628 176.300 0.001 0.000 1.066 127 M CA 1.766 57.064 55.300 -0.003 0.000 1.107 127 M CB -0.664 31.927 32.600 -0.014 0.000 1.356 127 M HN 0.152 nan 8.290 nan 0.000 0.406 128 G N 0.039 108.845 108.800 0.009 0.000 2.491 128 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 128 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 128 G C 1.590 176.497 174.900 0.012 0.000 1.180 128 G CA 1.038 46.145 45.100 0.012 0.000 0.774 128 G HN 0.386 nan 8.290 nan 0.000 0.562 129 R N 0.570 121.080 120.500 0.016 0.000 2.083 129 R HA -0.041 4.299 4.340 0.000 0.000 0.237 129 R C 2.900 179.202 176.300 0.004 0.000 1.137 129 R CA 1.580 57.688 56.100 0.015 0.000 0.951 129 R CB -0.446 29.867 30.300 0.022 0.000 0.851 129 R HN 0.311 nan 8.270 nan 0.000 0.434 130 A N 0.534 123.355 122.820 0.001 0.000 1.933 130 A HA -0.080 4.240 4.320 0.000 0.000 0.218 130 A C 2.309 179.881 177.584 -0.021 0.000 1.175 130 A CA 1.619 53.650 52.037 -0.010 0.000 0.628 130 A CB -0.598 18.396 19.000 -0.011 0.000 0.814 130 A HN 0.541 nan 8.150 nan 0.000 0.444 131 A N -0.506 122.305 122.820 -0.016 0.000 1.898 131 A HA 0.017 4.337 4.320 0.000 0.000 0.216 131 A C 2.216 179.784 177.584 -0.028 0.000 1.181 131 A CA 1.695 53.719 52.037 -0.022 0.000 0.620 131 A CB -0.953 18.042 19.000 -0.010 0.000 0.819 131 A HN 0.373 nan 8.150 nan 0.000 0.442 132 V N 0.029 119.938 119.914 -0.009 0.000 2.287 132 V HA -0.300 3.820 4.120 0.000 0.000 0.248 132 V C 3.073 179.137 176.094 -0.050 0.000 1.053 132 V CA 2.086 64.384 62.300 -0.003 0.000 1.027 132 V CB -1.307 30.530 31.823 0.025 0.000 0.646 132 V HN 0.623 nan 8.190 nan 0.000 0.447 133 A N -1.125 121.670 122.820 -0.042 0.000 1.908 133 A HA -0.307 4.013 4.320 0.000 0.000 0.218 133 A C 2.433 179.955 177.584 -0.102 0.000 1.181 133 A CA 2.184 54.187 52.037 -0.057 0.000 0.627 133 A CB -1.206 17.774 19.000 -0.033 0.000 0.818 133 A HN 0.631 nan 8.150 nan 0.000 0.445 134 C N -0.610 118.631 119.300 -0.099 0.000 2.432 134 C HA -0.108 4.352 4.460 0.000 0.000 0.277 134 C C 2.747 177.610 174.990 -0.212 0.000 1.249 134 C CA 1.556 60.502 59.018 -0.119 0.000 1.725 134 C CB -1.330 26.360 27.740 -0.082 0.000 2.028 134 C HN 0.640 nan 8.230 nan 0.000 0.477 135 M N 0.495 119.936 119.600 -0.264 0.000 2.082 135 M HA -0.218 4.262 4.480 0.000 0.000 0.258 135 M C 2.263 177.897 176.300 -1.109 0.000 1.069 135 M CA 2.193 57.171 55.300 -0.536 0.000 1.102 135 M CB -0.498 31.892 32.600 -0.351 0.000 1.336 135 M HN 0.376 nan 8.290 nan 0.000 0.404 136 K N -0.129 119.814 120.400 -0.761 0.000 2.147 136 K HA -0.114 4.206 4.320 0.000 0.000 0.205 136 K C 1.907 178.318 176.600 -0.314 0.000 1.049 136 K CA 0.869 56.812 56.287 -0.574 0.000 0.936 136 K CB -0.092 32.319 32.500 -0.147 0.000 0.722 136 K HN 0.260 nan 8.250 nan 0.000 0.446 137 K N 0.341 120.595 120.400 -0.243 0.000 2.283 137 K HA -0.039 4.281 4.320 0.000 0.000 0.202 137 K C 1.779 178.312 176.600 -0.112 0.000 1.048 137 K CA 0.809 57.019 56.287 -0.127 0.000 0.948 137 K CB 0.163 32.606 32.500 -0.095 0.000 0.742 137 K HN 0.052 nan 8.250 nan 0.000 0.458 138 R N -0.126 120.258 120.500 -0.193 0.000 2.265 138 R HA 0.140 4.480 4.340 0.000 0.000 0.194 138 R C 0.392 176.710 176.300 0.029 0.000 0.931 138 R CA -0.129 55.915 56.100 -0.093 0.000 1.032 138 R CB -0.269 29.968 30.300 -0.105 0.000 0.980 138 R HN 0.005 nan 8.270 nan 0.000 0.497 139 F N 1.217 121.165 119.950 -0.004 0.000 2.607 139 F HA 0.038 4.566 4.527 0.003 0.000 0.374 139 F C 1.399 177.190 175.800 -0.014 0.000 1.104 139 F CA -0.224 57.768 58.000 -0.014 0.000 1.296 139 F CB 0.056 39.051 39.000 -0.009 0.000 1.085 139 F HN -0.213 nan 8.300 nan 0.000 0.584 140 S N 1.343 117.151 115.700 0.180 0.000 2.694 140 S HA 0.430 4.900 4.470 0.000 0.000 0.278 140 S C 1.510 176.135 174.600 0.042 0.000 1.152 140 S CA -0.208 58.040 58.200 0.081 0.000 1.010 140 S CB 1.083 64.308 63.200 0.042 0.000 1.104 140 S HN 0.838 nan 8.310 nan 0.000 0.547 141 G N 0.311 109.120 108.800 0.015 0.000 2.469 141 G HA2 -0.104 3.857 3.960 0.000 0.000 0.219 141 G HA3 -0.104 3.857 3.960 0.000 0.000 0.219 141 G C 0.105 174.979 174.900 -0.044 0.000 1.150 141 G CA 1.064 46.160 45.100 -0.007 0.000 0.763 141 G HN 0.493 nan 8.290 nan 0.000 0.561 142 K N 0.215 120.582 120.400 -0.054 0.000 2.375 142 K HA 0.436 4.756 4.320 0.000 0.000 0.249 142 K C -1.340 175.190 176.600 -0.116 0.000 0.942 142 K CA -0.721 55.510 56.287 -0.093 0.000 0.806 142 K CB 1.938 34.396 32.500 -0.070 0.000 1.227 142 K HN 0.026 nan 8.250 nan 0.000 0.430 143 N N 2.284 120.870 118.700 -0.190 0.000 2.324 143 N HA 0.415 5.155 4.740 0.000 0.000 0.285 143 N C -1.238 174.119 175.510 -0.255 0.000 1.076 143 N CA -0.544 52.369 53.050 -0.228 0.000 0.864 143 N CB 2.240 40.486 38.487 -0.402 0.000 1.632 143 N HN 0.396 nan 8.380 nan 0.000 0.478 144 I N 1.778 122.237 120.570 -0.185 0.000 2.411 144 I HA 0.282 4.452 4.170 0.000 0.000 0.284 144 I C -0.516 175.505 176.117 -0.161 0.000 1.012 144 I CA -0.828 60.364 61.300 -0.179 0.000 1.119 144 I CB 1.835 39.773 38.000 -0.103 0.000 1.261 144 I HN 0.081 nan 8.210 nan 0.000 0.448 145 V N 6.043 125.806 119.914 -0.251 0.000 2.328 145 V HA 0.548 4.668 4.120 0.000 0.000 0.278 145 V C 0.519 176.616 176.094 0.005 0.000 1.021 145 V CA -0.560 61.652 62.300 -0.147 0.000 0.838 145 V CB 1.268 32.900 31.823 -0.320 0.000 0.999 145 V HN 0.784 nan 8.190 nan 0.000 0.447 146 A N 5.357 128.200 122.820 0.038 0.000 2.309 146 A HA 0.845 5.165 4.320 0.000 0.000 0.298 146 A C -0.180 177.469 177.584 0.108 0.000 1.165 146 A CA -0.386 51.688 52.037 0.062 0.000 0.821 146 A CB 1.142 20.151 19.000 0.015 0.000 1.102 146 A HN 1.377 nan 8.150 nan 0.000 0.500 147 V N 0.385 120.372 119.914 0.122 0.000 2.962 147 V HA 0.903 5.023 4.120 0.000 0.000 0.313 147 V C 0.043 176.205 176.094 0.113 0.000 1.099 147 V CA -0.004 62.377 62.300 0.135 0.000 0.971 147 V CB 1.248 33.163 31.823 0.154 0.000 1.028 147 V HN 1.233 nan 8.190 nan 0.000 0.430 148 T N 1.099 115.732 114.554 0.132 0.000 2.884 148 T HA 0.832 5.182 4.350 0.000 0.000 0.277 148 T C 0.634 175.386 174.700 0.086 0.000 0.976 148 T CA 0.062 62.237 62.100 0.124 0.000 0.956 148 T CB 1.328 70.303 68.868 0.178 0.000 1.113 148 T HN 1.481 nan 8.240 nan 0.000 0.554 149 G N -1.333 107.510 108.800 0.070 0.000 2.630 149 G HA2 0.629 4.589 3.960 0.000 0.000 0.223 149 G HA3 0.629 4.589 3.960 0.000 0.000 0.223 149 G C 0.514 175.442 174.900 0.047 0.000 1.434 149 G CA -0.457 44.672 45.100 0.048 0.000 1.057 149 G HN 1.862 nan 8.290 nan 0.000 0.570 150 G N -2.858 105.964 108.800 0.037 0.000 2.699 150 G HA2 0.191 4.152 3.960 0.000 0.000 0.686 150 G HA3 0.191 4.152 3.960 0.000 0.000 0.686 150 G C 0.835 175.754 174.900 0.031 0.000 1.301 150 G CA 0.636 45.755 45.100 0.032 0.000 0.816 150 G HN 1.684 nan 8.290 nan 0.000 0.595 151 T N -2.700 111.869 114.554 0.025 0.000 2.951 151 T HA -0.018 4.332 4.350 0.000 0.000 0.268 151 T C 2.285 176.996 174.700 0.020 0.000 1.073 151 T CA 2.578 64.693 62.100 0.024 0.000 1.134 151 T CB -0.303 68.576 68.868 0.018 0.000 0.884 151 T HN 0.858 nan 8.240 nan 0.000 0.479 152 T N 2.533 117.096 114.554 0.015 0.000 2.812 152 T HA 0.125 4.475 4.350 0.000 0.000 0.264 152 T C 1.804 176.514 174.700 0.016 0.000 1.042 152 T CA 0.783 62.888 62.100 0.009 0.000 1.140 152 T CB -0.193 68.675 68.868 -0.000 0.000 0.870 152 T HN 0.271 nan 8.240 nan 0.000 0.445 153 I N 1.602 122.188 120.570 0.026 0.000 2.546 153 I HA -0.009 4.161 4.170 0.000 0.000 0.255 153 I C 2.500 178.638 176.117 0.035 0.000 1.163 153 I CA 1.026 62.347 61.300 0.035 0.000 1.457 153 I CB -1.254 36.777 38.000 0.052 0.000 1.092 153 I HN 0.225 nan 8.210 nan 0.000 0.434 154 E N 1.994 122.217 120.200 0.037 0.000 2.110 154 E HA -0.160 4.191 4.350 0.000 0.000 0.193 154 E C 2.224 178.841 176.600 0.028 0.000 0.988 154 E CA 1.699 58.127 56.400 0.046 0.000 0.804 154 E CB -0.165 29.569 29.700 0.058 0.000 0.745 154 E HN 0.374 nan 8.360 nan 0.000 0.458 155 A N 0.084 122.917 122.820 0.021 0.000 1.933 155 A HA -0.137 4.183 4.320 0.000 0.000 0.218 155 A C 2.491 180.084 177.584 0.014 0.000 1.175 155 A CA 1.627 53.673 52.037 0.016 0.000 0.628 155 A CB -0.738 18.271 19.000 0.016 0.000 0.814 155 A HN 0.198 nan 8.150 nan 0.000 0.444 156 V N -0.099 119.825 119.914 0.017 0.000 2.295 156 V HA -0.275 3.845 4.120 0.000 0.000 0.246 156 V C 3.072 179.173 176.094 0.012 0.000 1.049 156 V CA 2.009 64.320 62.300 0.020 0.000 1.024 156 V CB -1.375 30.466 31.823 0.031 0.000 0.648 156 V HN 0.621 nan 8.190 nan 0.000 0.447 157 A N -0.002 122.821 122.820 0.004 0.000 1.883 157 A HA -0.297 4.023 4.320 0.000 0.000 0.217 157 A C 2.201 179.765 177.584 -0.033 0.000 1.186 157 A CA 2.246 54.269 52.037 -0.024 0.000 0.624 157 A CB -0.592 18.408 19.000 0.001 0.000 0.822 157 A HN 0.560 nan 8.150 nan 0.000 0.444 158 E N -0.816 119.369 120.200 -0.026 0.000 2.153 158 E HA -0.117 4.233 4.350 0.000 0.000 0.194 158 E C 1.765 178.351 176.600 -0.023 0.000 0.988 158 E CA 1.240 57.617 56.400 -0.039 0.000 0.811 158 E CB -0.184 29.499 29.700 -0.029 0.000 0.746 158 E HN 0.446 nan 8.360 nan 0.000 0.466 159 M N -0.235 119.362 119.600 -0.006 0.000 2.556 159 M HA 0.156 4.637 4.480 0.000 0.000 0.245 159 M C 0.442 176.748 176.300 0.010 0.000 1.128 159 M CA -0.028 55.275 55.300 0.005 0.000 1.069 159 M CB -0.385 32.223 32.600 0.014 0.000 1.469 159 M HN 0.196 nan 8.290 nan 0.000 0.494 160 M N 1.798 121.401 119.600 0.004 0.000 2.245 160 M HA 0.103 4.583 4.480 0.000 0.000 0.344 160 M C 0.221 176.533 176.300 0.021 0.000 1.170 160 M CA 0.562 55.874 55.300 0.020 0.000 1.135 160 M CB 0.353 32.948 32.600 -0.009 0.000 1.574 160 M HN 0.257 nan 8.290 nan 0.000 0.452 161 T N 2.806 117.390 114.554 0.050 0.000 2.883 161 T HA 0.801 5.152 4.350 0.000 0.000 0.296 161 T C -2.878 171.871 174.700 0.081 0.000 1.117 161 T CA -1.888 60.241 62.100 0.048 0.000 1.006 161 T CB 1.252 70.144 68.868 0.041 0.000 1.191 161 T HN 0.461 nan 8.240 nan 0.000 0.508 162 P HA 0.182 nan 4.420 nan 0.000 0.266 162 P C -0.644 176.722 177.300 0.110 0.000 1.193 162 P CA 0.007 63.161 63.100 0.090 0.000 0.770 162 P CB 0.201 31.939 31.700 0.063 0.000 0.836 163 D N 0.876 121.358 120.400 0.136 0.000 2.358 163 D HA 0.013 4.654 4.640 0.000 0.000 0.258 163 D C 1.128 177.488 176.300 0.100 0.000 1.223 163 D CA 0.239 54.333 54.000 0.155 0.000 0.886 163 D CB 0.462 41.377 40.800 0.191 0.000 1.120 163 D HN 0.210 nan 8.370 nan 0.000 0.482 164 S N 3.686 119.438 115.700 0.086 0.000 2.419 164 S HA -0.217 4.253 4.470 0.000 0.000 0.235 164 S C 1.437 176.071 174.600 0.056 0.000 1.019 164 S CA 0.898 59.133 58.200 0.060 0.000 0.982 164 S CB -0.162 63.067 63.200 0.049 0.000 0.789 164 S HN 0.529 nan 8.310 nan 0.000 0.490 165 K N 0.891 121.334 120.400 0.071 0.000 2.426 165 K HA 0.190 4.510 4.320 0.000 0.000 0.193 165 K C -0.070 176.561 176.600 0.051 0.000 1.028 165 K CA 0.118 56.441 56.287 0.061 0.000 1.047 165 K CB -0.108 32.436 32.500 0.073 0.000 0.821 165 K HN 0.255 nan 8.250 nan 0.000 0.513 166 N N 1.933 120.664 118.700 0.053 0.000 2.740 166 N HA -0.188 4.552 4.740 0.000 0.000 0.248 166 N C -0.881 174.635 175.510 0.010 0.000 1.062 166 N CA 0.825 53.894 53.050 0.032 0.000 0.704 166 N CB -0.855 37.647 38.487 0.025 0.000 0.968 166 N HN 0.296 nan 8.380 nan 0.000 0.547 167 R N 0.769 121.271 120.500 0.004 0.000 2.615 167 R HA 0.171 4.511 4.340 0.000 0.000 0.270 167 R C 0.747 176.981 176.300 -0.110 0.000 1.081 167 R CA -0.344 55.730 56.100 -0.044 0.000 1.154 167 R CB 0.830 31.111 30.300 -0.032 0.000 1.063 167 R HN 0.238 nan 8.270 nan 0.000 0.519 168 E N 2.393 122.521 120.200 -0.119 0.000 2.324 168 E HA 0.091 4.441 4.350 0.000 0.000 0.271 168 E C -1.076 175.380 176.600 -0.239 0.000 1.028 168 E CA -0.093 56.228 56.400 -0.132 0.000 0.890 168 E CB 0.446 30.088 29.700 -0.097 0.000 1.004 168 E HN 0.296 nan 8.360 nan 0.000 0.431 169 L N 5.816 126.904 121.223 -0.224 0.000 2.376 169 L HA 0.438 4.778 4.340 0.000 0.000 0.275 169 L C -1.093 175.622 176.870 -0.258 0.000 0.987 169 L CA -1.035 53.576 54.840 -0.381 0.000 0.828 169 L CB 1.385 43.224 42.059 -0.366 0.000 1.249 169 L HN 0.489 nan 8.230 nan 0.000 0.409 170 L N 3.495 124.501 121.223 -0.363 0.000 2.356 170 L HA 0.647 4.987 4.340 0.000 0.000 0.277 170 L C -1.353 175.346 176.870 -0.284 0.000 0.996 170 L CA 0.075 54.813 54.840 -0.169 0.000 0.822 170 L CB 1.321 43.318 42.059 -0.104 0.000 1.256 170 L HN 0.226 nan 8.230 nan 0.000 0.413 171 F N 4.914 124.892 119.950 0.045 0.000 2.443 171 F HA 0.758 5.284 4.527 -0.002 0.000 0.335 171 F C 0.150 175.989 175.800 0.066 0.000 1.104 171 F CA -0.594 57.439 58.000 0.055 0.000 1.013 171 F CB 2.035 41.073 39.000 0.063 0.000 1.136 171 F HN 0.408 nan 8.300 nan 0.000 0.470 172 V N 0.572 120.602 119.914 0.192 0.000 3.007 172 V HA 0.690 4.810 4.120 0.000 0.000 0.311 172 V C -2.877 173.273 176.094 0.093 0.000 1.120 172 V CA -2.808 59.557 62.300 0.109 0.000 0.980 172 V CB 1.958 33.804 31.823 0.037 0.000 1.033 172 V HN 0.479 nan 8.190 nan 0.000 0.429 173 P HA 0.261 nan 4.420 nan 0.000 0.275 173 P C 0.546 177.867 177.300 0.035 0.000 1.228 173 P CA 0.299 63.425 63.100 0.042 0.000 0.786 173 P CB 1.732 33.441 31.700 0.014 0.000 0.927 174 A N 4.418 127.264 122.820 0.044 0.000 1.898 174 A HA -0.065 4.255 4.320 0.000 0.000 0.216 174 A C 1.257 178.861 177.584 0.032 0.000 1.181 174 A CA 1.210 53.261 52.037 0.023 0.000 0.620 174 A CB -0.268 18.737 19.000 0.009 0.000 0.819 174 A HN 0.582 nan 8.150 nan 0.000 0.442 175 R N -3.177 117.356 120.500 0.056 0.000 2.962 175 R HA 0.473 4.813 4.340 0.000 0.000 0.256 175 R C 0.613 176.947 176.300 0.057 0.000 1.199 175 R CA -0.454 55.686 56.100 0.067 0.000 1.012 175 R CB 0.354 30.716 30.300 0.103 0.000 1.289 175 R HN 0.255 nan 8.270 nan 0.000 0.462 176 G N -0.751 108.089 108.800 0.067 0.000 2.479 176 G HA2 0.180 4.140 3.960 0.000 0.000 0.275 176 G HA3 0.180 4.140 3.960 0.000 0.000 0.275 176 G C 0.809 175.748 174.900 0.065 0.000 1.421 176 G CA 0.109 45.251 45.100 0.069 0.000 1.059 176 G HN 0.579 nan 8.290 nan 0.000 0.535 177 G N -1.769 107.072 108.800 0.070 0.000 2.511 177 G HA2 0.117 4.077 3.960 0.000 0.000 0.217 177 G HA3 0.117 4.077 3.960 0.000 0.000 0.217 177 G C 1.044 175.976 174.900 0.053 0.000 1.133 177 G CA 0.568 45.704 45.100 0.060 0.000 0.792 177 G HN 0.806 nan 8.290 nan 0.000 0.539 178 L N -1.283 119.971 121.223 0.052 0.000 4.429 178 L HA -0.255 4.085 4.340 0.000 0.000 0.422 178 L C 1.688 178.585 176.870 0.046 0.000 1.149 178 L CA 0.399 55.264 54.840 0.043 0.000 0.972 178 L CB -1.737 40.344 42.059 0.036 0.000 2.059 178 L HN 0.760 nan 8.230 nan 0.000 0.870 179 G N -1.277 107.550 108.800 0.044 0.000 2.143 179 G HA2 -0.231 3.729 3.960 0.000 0.000 0.249 179 G HA3 -0.231 3.729 3.960 0.000 0.000 0.249 179 G C 0.227 175.151 174.900 0.039 0.000 0.981 179 G CA 0.493 45.617 45.100 0.040 0.000 0.665 179 G HN 0.455 nan 8.290 nan 0.000 0.528 180 E N 1.094 121.319 120.200 0.041 0.000 2.390 180 E HA 0.291 4.641 4.350 0.000 0.000 0.261 180 E C 0.227 176.847 176.600 0.034 0.000 1.076 180 E CA -0.392 56.031 56.400 0.037 0.000 0.905 180 E CB 0.592 30.314 29.700 0.036 0.000 0.984 180 E HN 0.323 nan 8.360 nan 0.000 0.427 181 D N 0.576 120.994 120.400 0.031 0.000 2.361 181 D HA -0.032 4.608 4.640 0.000 0.000 0.239 181 D C 1.496 177.814 176.300 0.029 0.000 1.200 181 D CA -0.222 53.796 54.000 0.029 0.000 0.915 181 D CB 0.869 41.685 40.800 0.027 0.000 1.170 181 D HN 0.036 nan 8.370 nan 0.000 0.444 182 V N 1.633 121.564 119.914 0.029 0.000 2.282 182 V HA -0.315 3.805 4.120 0.000 0.000 0.249 182 V C 2.299 178.406 176.094 0.021 0.000 1.057 182 V CA 2.486 64.801 62.300 0.026 0.000 1.032 182 V CB -0.731 31.108 31.823 0.027 0.000 0.645 182 V HN 0.680 nan 8.190 nan 0.000 0.447 183 K N 0.113 120.531 120.400 0.031 0.000 2.280 183 K HA -0.154 4.166 4.320 0.000 0.000 0.202 183 K C 1.360 177.982 176.600 0.037 0.000 1.047 183 K CA 1.844 58.157 56.287 0.043 0.000 0.942 183 K CB -0.282 32.249 32.500 0.051 0.000 0.739 183 K HN 0.415 nan 8.250 nan 0.000 0.457 184 N N 0.952 119.670 118.700 0.030 0.000 2.236 184 N HA 0.032 4.772 4.740 0.000 0.000 0.196 184 N C -0.442 175.084 175.510 0.025 0.000 1.114 184 N CA 0.105 53.173 53.050 0.029 0.000 0.859 184 N CB 0.539 39.044 38.487 0.031 0.000 0.982 184 N HN 0.352 nan 8.380 nan 0.000 0.493 185 Q N 0.061 119.871 119.800 0.018 0.000 2.332 185 Q HA 0.304 4.644 4.340 0.000 0.000 0.263 185 Q C 1.054 177.058 176.000 0.007 0.000 0.979 185 Q CA -0.276 55.538 55.803 0.019 0.000 0.885 185 Q CB 1.129 29.880 28.738 0.023 0.000 1.218 185 Q HN 0.153 nan 8.270 nan 0.000 0.405 186 A N 3.528 126.361 122.820 0.022 0.000 1.917 186 A HA -0.295 4.025 4.320 0.000 0.000 0.219 186 A C 1.529 179.106 177.584 -0.011 0.000 1.182 186 A CA 1.961 54.009 52.037 0.019 0.000 0.633 186 A CB -0.391 18.634 19.000 0.042 0.000 0.819 186 A HN 0.772 nan 8.150 nan 0.000 0.448 187 N N -0.339 118.354 118.700 -0.013 0.000 2.104 187 N HA -0.112 4.628 4.740 0.000 0.000 0.190 187 N C 1.755 177.201 175.510 -0.105 0.000 1.024 187 N CA 1.998 55.028 53.050 -0.033 0.000 0.853 187 N CB -0.819 37.678 38.487 0.017 0.000 1.008 187 N HN 0.555 nan 8.380 nan 0.000 0.424 188 T N 1.052 115.527 114.554 -0.131 0.000 2.737 188 T HA -0.014 4.336 4.350 0.000 0.000 0.265 188 T C 2.006 176.453 174.700 -0.422 0.000 1.038 188 T CA 0.625 62.546 62.100 -0.299 0.000 1.144 188 T CB -0.179 68.565 68.868 -0.207 0.000 0.866 188 T HN 0.060 nan 8.240 nan 0.000 0.434 189 I N 0.947 121.404 120.570 -0.188 0.000 2.226 189 I HA -0.133 4.037 4.170 0.000 0.000 0.245 189 I C 2.759 178.796 176.117 -0.134 0.000 1.100 189 I CA 0.642 61.886 61.300 -0.094 0.000 1.374 189 I CB -0.630 37.364 38.000 -0.010 0.000 1.057 189 I HN 0.374 nan 8.210 nan 0.000 0.413 190 C N 0.400 119.620 119.300 -0.134 0.000 2.413 190 C HA -0.210 4.250 4.460 0.000 0.000 0.277 190 C C 3.184 177.969 174.990 -0.342 0.000 1.228 190 C CA 1.214 60.155 59.018 -0.128 0.000 1.731 190 C CB -1.337 26.383 27.740 -0.033 0.000 2.042 190 C HN 0.572 nan 8.230 nan 0.000 0.468 191 A N -0.856 121.658 122.820 -0.511 0.000 1.908 191 A HA -0.226 4.094 4.320 0.000 0.000 0.218 191 A C 1.879 179.157 177.584 -0.509 0.000 1.181 191 A CA 2.120 53.608 52.037 -0.916 0.000 0.627 191 A CB -1.311 17.243 19.000 -0.743 0.000 0.818 191 A HN 0.892 nan 8.150 nan 0.000 0.445 192 H N -1.897 116.978 119.070 -0.326 0.000 2.353 192 H HA -0.091 4.465 4.556 -0.001 0.000 0.300 192 H C 2.218 177.382 175.328 -0.273 0.000 1.090 192 H CA 1.491 57.399 56.048 -0.233 0.000 1.327 192 H CB -0.113 29.561 29.762 -0.146 0.000 1.383 192 H HN 0.505 nan 8.280 nan 0.000 0.508 193 M N 0.370 119.838 119.600 -0.219 0.000 2.132 193 M HA -0.140 4.340 4.480 0.000 0.000 0.263 193 M C 2.529 178.422 176.300 -0.678 0.000 1.065 193 M CA 1.486 56.541 55.300 -0.407 0.000 1.122 193 M CB 0.025 32.341 32.600 -0.473 0.000 1.365 193 M HN 0.337 nan 8.290 nan 0.000 0.411 194 A N 0.185 122.549 122.820 -0.759 0.000 1.902 194 A HA -0.196 4.124 4.320 0.000 0.000 0.217 194 A C 1.778 179.257 177.584 -0.174 0.000 1.181 194 A CA 1.949 53.662 52.037 -0.541 0.000 0.623 194 A CB -0.782 18.156 19.000 -0.103 0.000 0.818 194 A HN 0.661 nan 8.150 nan 0.000 0.443 195 E N -0.169 119.938 120.200 -0.154 0.000 2.058 195 E HA -0.183 4.167 4.350 0.000 0.000 0.194 195 E C 1.925 178.498 176.600 -0.045 0.000 0.997 195 E CA 1.238 57.612 56.400 -0.044 0.000 0.801 195 E CB -0.101 29.580 29.700 -0.032 0.000 0.746 195 E HN 0.313 nan 8.360 nan 0.000 0.450 196 K N 0.235 120.582 120.400 -0.089 0.000 2.148 196 K HA -0.024 4.296 4.320 0.000 0.000 0.204 196 K C 1.833 178.417 176.600 -0.027 0.000 1.050 196 K CA 0.982 57.233 56.287 -0.059 0.000 0.942 196 K CB -0.041 32.414 32.500 -0.075 0.000 0.724 196 K HN 0.088 nan 8.250 nan 0.000 0.446 197 A N 0.465 123.257 122.820 -0.047 0.000 2.218 197 A HA 0.062 4.382 4.320 0.000 0.000 0.209 197 A C 0.644 178.283 177.584 0.092 0.000 1.168 197 A CA 0.397 52.468 52.037 0.057 0.000 0.804 197 A CB -0.023 19.053 19.000 0.126 0.000 0.834 197 A HN 0.179 nan 8.150 nan 0.000 0.482 198 S N -1.252 114.485 115.700 0.061 0.000 3.641 198 S HA -0.140 4.330 4.470 0.000 0.000 0.346 198 S C 0.794 175.463 174.600 0.115 0.000 1.074 198 S CA 0.500 58.746 58.200 0.077 0.000 1.026 198 S CB -1.742 61.495 63.200 0.062 0.000 0.908 198 S HN 1.333 nan 8.310 nan 0.000 0.479 199 G N 0.595 109.502 108.800 0.179 0.000 2.671 199 G HA2 0.744 4.704 3.960 0.000 0.000 0.275 199 G HA3 0.744 4.704 3.960 0.000 0.000 0.275 199 G C -0.003 175.048 174.900 0.250 0.000 1.368 199 G CA 0.071 45.322 45.100 0.250 0.000 1.044 199 G HN 0.656 nan 8.290 nan 0.000 0.543 200 T N -2.647 112.058 114.554 0.250 0.000 2.952 200 T HA 0.709 5.059 4.350 0.000 0.000 0.286 200 T C -0.768 174.142 174.700 0.350 0.000 1.024 200 T CA -0.543 61.680 62.100 0.205 0.000 1.029 200 T CB 1.655 70.557 68.868 0.058 0.000 1.094 200 T HN 1.082 nan 8.240 nan 0.000 0.515 201 Y N -1.732 118.629 120.300 0.101 0.000 2.625 201 Y HA 0.833 5.384 4.550 0.002 0.000 0.338 201 Y C -0.988 174.930 175.900 0.029 0.000 1.123 201 Y CA -1.620 56.539 58.100 0.098 0.000 1.046 201 Y CB 1.387 39.907 38.460 0.100 0.000 1.299 201 Y HN 0.799 nan 8.280 nan 0.000 0.464 202 R N 1.618 122.172 120.500 0.089 0.000 2.795 202 R HA 0.782 5.122 4.340 0.000 0.000 0.275 202 R C -1.603 174.680 176.300 -0.029 0.000 0.981 202 R CA -0.942 55.126 56.100 -0.054 0.000 0.917 202 R CB 2.666 32.924 30.300 -0.070 0.000 1.202 202 R HN 0.725 nan 8.270 nan 0.000 0.469 203 L N 2.147 123.222 121.223 -0.248 0.000 2.323 203 L HA 0.557 4.897 4.340 0.000 0.000 0.265 203 L C -0.624 175.874 176.870 -0.620 0.000 1.012 203 L CA -1.083 53.493 54.840 -0.440 0.000 0.820 203 L CB 1.742 43.410 42.059 -0.652 0.000 1.334 203 L HN 0.358 nan 8.230 nan 0.000 0.427 204 L N 2.021 122.991 121.223 -0.423 0.000 2.255 204 L HA 0.330 4.670 4.340 0.000 0.000 0.289 204 L C -1.120 175.628 176.870 -0.203 0.000 1.046 204 L CA -0.236 54.449 54.840 -0.259 0.000 0.816 204 L CB 0.593 42.599 42.059 -0.088 0.000 1.197 204 L HN 0.370 nan 8.230 nan 0.000 0.427 205 F N 4.176 124.140 119.950 0.023 0.000 2.318 205 F HA 0.300 4.826 4.527 -0.002 0.000 0.356 205 F C 0.055 175.864 175.800 0.015 0.000 1.109 205 F CA -0.717 57.297 58.000 0.022 0.000 1.234 205 F CB 0.878 39.888 39.000 0.017 0.000 1.545 205 F HN -0.004 nan 8.300 nan 0.000 0.534 206 V N 3.844 123.877 119.914 0.199 0.000 2.327 206 V HA 0.331 4.451 4.120 0.000 0.000 0.272 206 V C -1.975 174.218 176.094 0.164 0.000 1.019 206 V CA -1.622 60.761 62.300 0.137 0.000 0.814 206 V CB 0.814 32.696 31.823 0.099 0.000 1.040 206 V HN 0.362 nan 8.190 nan 0.000 0.440 207 P HA 0.398 nan 4.420 nan 0.000 0.270 207 P C 0.425 177.807 177.300 0.136 0.000 1.223 207 P CA 0.209 63.382 63.100 0.122 0.000 0.785 207 P CB 0.751 32.502 31.700 0.086 0.000 0.923 208 G N 0.399 109.258 108.800 0.098 0.000 2.521 208 G HA2 0.383 4.343 3.960 0.000 0.000 0.323 208 G HA3 0.383 4.343 3.960 0.000 0.000 0.323 208 G C -0.864 174.069 174.900 0.055 0.000 1.211 208 G CA -0.488 44.657 45.100 0.074 0.000 0.979 208 G HN 0.372 nan 8.290 nan 0.000 0.490 209 Q N 0.770 120.594 119.800 0.039 0.000 2.901 209 Q HA 0.265 4.605 4.340 0.000 0.000 0.265 209 Q C -0.366 175.654 176.000 0.034 0.000 1.263 209 Q CA -0.639 55.181 55.803 0.028 0.000 1.088 209 Q CB 0.861 29.606 28.738 0.012 0.000 1.339 209 Q HN 0.153 nan 8.270 nan 0.000 0.546 210 L N 1.505 122.767 121.223 0.065 0.000 2.483 210 L HA 0.031 4.371 4.340 0.000 0.000 0.276 210 L C 1.066 177.974 176.870 0.063 0.000 1.213 210 L CA 0.508 55.397 54.840 0.082 0.000 0.843 210 L CB 0.293 42.440 42.059 0.147 0.000 1.107 210 L HN 0.481 nan 8.230 nan 0.000 0.487 211 S N 1.882 117.616 115.700 0.057 0.000 2.572 211 S HA -0.046 4.424 4.470 0.000 0.000 0.267 211 S C 0.945 175.590 174.600 0.076 0.000 1.361 211 S CA 0.132 58.360 58.200 0.046 0.000 1.009 211 S CB 0.234 63.458 63.200 0.040 0.000 0.888 211 S HN 0.675 nan 8.310 nan 0.000 0.553 212 Q N 1.634 121.466 119.800 0.053 0.000 2.061 212 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 212 Q C 2.260 178.334 176.000 0.125 0.000 0.984 212 Q CA 1.805 57.654 55.803 0.078 0.000 0.846 212 Q CB -1.170 27.590 28.738 0.037 0.000 0.902 212 Q HN 0.995 nan 8.270 nan 0.000 0.421 213 G N 0.203 109.050 108.800 0.079 0.000 2.491 213 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 213 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 213 G C 1.430 176.373 174.900 0.071 0.000 1.180 213 G CA 1.074 46.212 45.100 0.064 0.000 0.774 213 G HN 0.512 nan 8.290 nan 0.000 0.562 214 A N -0.264 122.603 122.820 0.078 0.000 1.930 214 A HA 0.004 4.324 4.320 0.000 0.000 0.217 214 A C 2.195 179.831 177.584 0.087 0.000 1.175 214 A CA 1.723 53.801 52.037 0.068 0.000 0.627 214 A CB -0.690 18.349 19.000 0.065 0.000 0.815 214 A HN 0.502 nan 8.150 nan 0.000 0.443 215 Y N 1.458 121.766 120.300 0.015 0.000 2.081 215 Y HA -0.257 4.294 4.550 0.001 0.000 0.280 215 Y C 2.710 178.619 175.900 0.015 0.000 1.163 215 Y CA 2.115 60.226 58.100 0.018 0.000 1.135 215 Y CB -0.516 37.954 38.460 0.017 0.000 0.970 215 Y HN 0.296 nan 8.280 nan 0.000 0.498 216 S N -0.438 115.288 115.700 0.043 0.000 2.399 216 S HA -0.203 4.267 4.470 0.000 0.000 0.231 216 S C 2.133 176.678 174.600 -0.091 0.000 1.022 216 S CA 1.304 59.474 58.200 -0.050 0.000 0.983 216 S CB -0.468 62.765 63.200 0.055 0.000 0.803 216 S HN 0.518 nan 8.310 nan 0.000 0.480 217 S N 1.529 117.200 115.700 -0.048 0.000 2.355 217 S HA 0.017 4.487 4.470 0.000 0.000 0.222 217 S C 1.809 176.368 174.600 -0.068 0.000 1.031 217 S CA 0.768 58.943 58.200 -0.041 0.000 0.993 217 S CB -0.316 62.877 63.200 -0.012 0.000 0.859 217 S HN 0.334 nan 8.310 nan 0.000 0.453 218 I N 2.406 122.920 120.570 -0.092 0.000 2.208 218 I HA -0.171 3.999 4.170 0.000 0.000 0.245 218 I C 2.256 178.293 176.117 -0.134 0.000 1.097 218 I CA 1.429 62.673 61.300 -0.094 0.000 1.363 218 I CB -1.098 36.852 38.000 -0.084 0.000 1.051 218 I HN 0.413 nan 8.210 nan 0.000 0.413 219 I N -2.217 118.209 120.570 -0.241 0.000 3.111 219 I HA -0.060 4.110 4.170 0.000 0.000 0.272 219 I C 1.776 177.819 176.117 -0.124 0.000 1.268 219 I CA 1.033 62.198 61.300 -0.225 0.000 1.467 219 I CB -0.436 37.338 38.000 -0.376 0.000 1.087 219 I HN 0.102 nan 8.210 nan 0.000 0.467 220 E N 1.303 121.445 120.200 -0.097 0.000 2.474 220 E HA 0.046 4.396 4.350 0.000 0.000 0.194 220 E C 0.686 177.262 176.600 -0.040 0.000 1.041 220 E CA -0.176 56.190 56.400 -0.057 0.000 0.874 220 E CB 0.298 29.971 29.700 -0.044 0.000 0.914 220 E HN 0.405 nan 8.360 nan 0.000 0.498 221 E N 1.395 121.571 120.200 -0.041 0.000 2.373 221 E HA -0.005 4.345 4.350 0.000 0.000 0.267 221 E C -1.916 174.674 176.600 -0.017 0.000 1.032 221 E CA -1.866 54.520 56.400 -0.023 0.000 0.889 221 E CB 1.125 30.815 29.700 -0.017 0.000 0.984 221 E HN -0.134 nan 8.360 nan 0.000 0.425 222 P HA -0.217 nan 4.420 nan 0.000 0.216 222 P C 1.411 178.707 177.300 -0.007 0.000 1.157 222 P CA 2.333 65.427 63.100 -0.009 0.000 0.880 222 P CB 0.059 31.756 31.700 -0.006 0.000 0.791 223 S N -1.420 114.282 115.700 0.003 0.000 2.368 223 S HA -0.118 4.352 4.470 0.000 0.000 0.224 223 S C 2.021 176.620 174.600 -0.002 0.000 1.029 223 S CA 1.453 59.658 58.200 0.009 0.000 0.988 223 S CB -1.675 61.547 63.200 0.036 0.000 0.838 223 S HN -0.046 nan 8.310 nan 0.000 0.462 224 V N 2.381 122.294 119.914 -0.001 0.000 2.307 224 V HA -0.144 3.976 4.120 0.000 0.000 0.245 224 V C 2.765 178.841 176.094 -0.030 0.000 1.045 224 V CA 2.013 64.301 62.300 -0.019 0.000 1.024 224 V CB -0.731 31.078 31.823 -0.024 0.000 0.651 224 V HN 0.486 nan 8.190 nan 0.000 0.449 225 K N -0.208 120.175 120.400 -0.027 0.000 2.074 225 K HA -0.252 4.068 4.320 0.000 0.000 0.209 225 K C 2.160 178.745 176.600 -0.025 0.000 1.048 225 K CA 1.940 58.212 56.287 -0.026 0.000 0.926 225 K CB -0.229 32.257 32.500 -0.023 0.000 0.713 225 K HN 0.572 nan 8.250 nan 0.000 0.444 226 E N 0.192 120.378 120.200 -0.023 0.000 2.070 226 E HA -0.200 4.150 4.350 0.000 0.000 0.197 226 E C 2.018 178.599 176.600 -0.031 0.000 1.004 226 E CA 1.527 57.912 56.400 -0.025 0.000 0.805 226 E CB -0.039 29.646 29.700 -0.023 0.000 0.744 226 E HN 0.065 nan 8.360 nan 0.000 0.451 227 V N 1.349 121.240 119.914 -0.039 0.000 2.307 227 V HA -0.248 3.872 4.120 0.000 0.000 0.245 227 V C 2.332 178.403 176.094 -0.037 0.000 1.045 227 V CA 1.423 63.694 62.300 -0.048 0.000 1.024 227 V CB -0.479 31.299 31.823 -0.076 0.000 0.651 227 V HN 0.258 nan 8.190 nan 0.000 0.449 228 L N 0.288 121.492 121.223 -0.032 0.000 2.042 228 L HA -0.209 4.131 4.340 0.000 0.000 0.210 228 L C 2.508 179.365 176.870 -0.020 0.000 1.076 228 L CA 1.608 56.434 54.840 -0.023 0.000 0.749 228 L CB -0.830 41.217 42.059 -0.021 0.000 0.893 228 L HN 0.377 nan 8.230 nan 0.000 0.432 229 N N -0.528 118.159 118.700 -0.022 0.000 2.104 229 N HA -0.149 4.591 4.740 0.000 0.000 0.190 229 N C 1.845 177.341 175.510 -0.024 0.000 1.024 229 N CA 1.870 54.907 53.050 -0.021 0.000 0.853 229 N CB -0.571 37.904 38.487 -0.020 0.000 1.008 229 N HN 0.299 nan 8.380 nan 0.000 0.424 230 T N 1.639 116.177 114.554 -0.027 0.000 2.708 230 T HA -0.015 4.335 4.350 0.000 0.000 0.266 230 T C 2.105 176.787 174.700 -0.029 0.000 1.037 230 T CA 0.788 62.869 62.100 -0.031 0.000 1.146 230 T CB -0.236 68.612 68.868 -0.033 0.000 0.865 230 T HN 0.191 nan 8.240 nan 0.000 0.435 231 I N 0.722 121.277 120.570 -0.025 0.000 2.286 231 I HA -0.164 4.007 4.170 0.000 0.000 0.248 231 I C 2.538 178.640 176.117 -0.025 0.000 1.115 231 I CA 1.107 62.394 61.300 -0.023 0.000 1.392 231 I CB -0.264 37.726 38.000 -0.017 0.000 1.065 231 I HN 0.100 nan 8.210 nan 0.000 0.418 232 K N 0.876 121.263 120.400 -0.022 0.000 2.209 232 K HA -0.077 4.243 4.320 0.000 0.000 0.204 232 K C 1.608 178.194 176.600 -0.023 0.000 1.048 232 K CA 1.209 57.483 56.287 -0.021 0.000 0.940 232 K CB -0.049 32.442 32.500 -0.016 0.000 0.729 232 K HN 0.135 nan 8.250 nan 0.000 0.451 233 S N 0.307 115.991 115.700 -0.026 0.000 2.597 233 S HA 0.334 4.804 4.470 0.000 0.000 0.224 233 S C -0.055 174.526 174.600 -0.032 0.000 0.955 233 S CA -0.048 58.135 58.200 -0.027 0.000 0.933 233 S CB 0.364 63.547 63.200 -0.029 0.000 0.788 233 S HN 0.400 nan 8.310 nan 0.000 0.488 234 A N 2.070 124.870 122.820 -0.033 0.000 2.567 234 A HA 0.246 4.566 4.320 0.000 0.000 0.240 234 A C 1.327 178.895 177.584 -0.027 0.000 1.053 234 A CA 0.215 52.231 52.037 -0.035 0.000 0.755 234 A CB 0.120 19.102 19.000 -0.031 0.000 0.978 234 A HN 0.473 nan 8.150 nan 0.000 0.507 235 S N 1.960 117.644 115.700 -0.026 0.000 2.503 235 S HA 0.316 4.786 4.470 0.000 0.000 0.215 235 S C 0.448 175.059 174.600 0.019 0.000 1.003 235 S CA 0.534 58.730 58.200 -0.006 0.000 0.910 235 S CB -0.121 63.073 63.200 -0.009 0.000 0.790 235 S HN 0.853 nan 8.310 nan 0.000 0.514 236 M N 0.942 120.555 119.600 0.022 0.000 2.484 236 M HA 0.653 5.133 4.480 0.000 0.000 0.289 236 M C -2.554 173.775 176.300 0.049 0.000 1.206 236 M CA -1.105 54.228 55.300 0.055 0.000 0.892 236 M CB 2.259 34.925 32.600 0.110 0.000 1.712 236 M HN 0.208 nan 8.290 nan 0.000 0.462 237 L N 4.537 125.800 121.223 0.068 0.000 2.381 237 L HA 0.767 5.107 4.340 0.000 0.000 0.274 237 L C -1.942 175.007 176.870 0.131 0.000 0.988 237 L CA -0.426 54.462 54.840 0.082 0.000 0.824 237 L CB 2.215 44.300 42.059 0.042 0.000 1.263 237 L HN 0.525 nan 8.230 nan 0.000 0.410 238 V N 5.237 125.237 119.914 0.143 0.000 2.378 238 V HA 0.575 4.695 4.120 0.000 0.000 0.288 238 V C -0.798 175.395 176.094 0.165 0.000 1.016 238 V CA -0.424 61.948 62.300 0.120 0.000 0.840 238 V CB 1.085 32.981 31.823 0.120 0.000 0.994 238 V HN 1.021 nan 8.190 nan 0.000 0.431 239 H N 2.045 121.168 119.070 0.088 0.000 2.928 239 H HA 0.877 5.433 4.556 -0.000 0.000 0.371 239 H C -0.010 175.349 175.328 0.051 0.000 1.186 239 H CA -0.364 55.744 56.048 0.100 0.000 1.134 239 H CB 1.825 31.707 29.762 0.201 0.000 1.824 239 H HN 0.672 nan 8.280 nan 0.000 0.554 240 G N 0.494 109.388 108.800 0.156 0.000 2.522 240 G HA2 0.549 4.509 3.960 0.000 0.000 0.304 240 G HA3 0.549 4.509 3.960 0.000 0.000 0.304 240 G C -0.829 174.104 174.900 0.056 0.000 1.210 240 G CA -0.981 44.147 45.100 0.046 0.000 0.960 240 G HN 0.663 nan 8.290 nan 0.000 0.497 241 I N -0.113 120.427 120.570 -0.051 0.000 2.582 241 I HA 0.572 4.742 4.170 0.000 0.000 0.292 241 I C 0.420 176.490 176.117 -0.077 0.000 1.066 241 I CA -0.668 60.550 61.300 -0.137 0.000 1.053 241 I CB 2.521 40.404 38.000 -0.195 0.000 1.241 241 I HN 0.672 nan 8.210 nan 0.000 0.421 242 G N 3.544 112.295 108.800 -0.081 0.000 2.569 242 G HA2 0.527 4.487 3.960 0.000 0.000 0.300 242 G HA3 0.527 4.487 3.960 0.000 0.000 0.300 242 G C -1.151 173.749 174.900 0.001 0.000 1.269 242 G CA -0.531 44.551 45.100 -0.029 0.000 0.959 242 G HN 0.549 nan 8.290 nan 0.000 0.478 243 E N 0.043 120.260 120.200 0.028 0.000 2.360 243 E HA 0.298 4.648 4.350 0.000 0.000 0.269 243 E C 1.287 177.945 176.600 0.098 0.000 1.022 243 E CA 0.147 56.580 56.400 0.055 0.000 0.887 243 E CB 1.721 31.448 29.700 0.045 0.000 0.990 243 E HN 0.481 nan 8.360 nan 0.000 0.426 244 A N 4.444 127.350 122.820 0.145 0.000 1.851 244 A HA -0.264 4.056 4.320 0.000 0.000 0.216 244 A C 2.025 179.729 177.584 0.200 0.000 1.195 244 A CA 1.991 54.188 52.037 0.268 0.000 0.622 244 A CB -0.312 18.847 19.000 0.265 0.000 0.831 244 A HN 0.674 nan 8.150 nan 0.000 0.444 245 K N -1.127 119.328 120.400 0.092 0.000 2.063 245 K HA -0.143 4.178 4.320 0.000 0.000 0.208 245 K C 2.073 178.704 176.600 0.052 0.000 1.048 245 K CA 1.953 58.264 56.287 0.039 0.000 0.928 245 K CB -0.382 32.128 32.500 0.017 0.000 0.713 245 K HN 0.481 nan 8.250 nan 0.000 0.442 246 T N 1.263 115.853 114.554 0.060 0.000 2.684 246 T HA -0.152 4.198 4.350 0.000 0.000 0.267 246 T C 1.776 176.516 174.700 0.067 0.000 1.036 246 T CA 1.469 63.599 62.100 0.050 0.000 1.148 246 T CB -0.071 68.820 68.868 0.038 0.000 0.863 246 T HN 0.166 nan 8.240 nan 0.000 0.436 247 M N 1.125 120.788 119.600 0.105 0.000 2.099 247 M HA 0.093 4.573 4.480 0.000 0.000 0.262 247 M C 2.853 179.253 176.300 0.166 0.000 1.067 247 M CA 1.339 56.713 55.300 0.122 0.000 1.124 247 M CB -1.588 31.082 32.600 0.117 0.000 1.353 247 M HN 0.313 nan 8.290 nan 0.000 0.410 248 A N -0.144 122.802 122.820 0.210 0.000 1.902 248 A HA -0.199 4.121 4.320 0.000 0.000 0.217 248 A C 2.130 179.734 177.584 0.034 0.000 1.181 248 A CA 1.558 53.656 52.037 0.102 0.000 0.623 248 A CB -0.671 18.270 19.000 -0.097 0.000 0.818 248 A HN 0.628 nan 8.150 nan 0.000 0.443 249 Q N -1.295 118.520 119.800 0.026 0.000 2.123 249 Q HA -0.093 4.247 4.340 0.000 0.000 0.199 249 Q C 2.345 178.357 176.000 0.020 0.000 0.966 249 Q CA 1.163 56.972 55.803 0.010 0.000 0.845 249 Q CB -0.135 28.605 28.738 0.004 0.000 0.907 249 Q HN 0.697 nan 8.270 nan 0.000 0.439 250 R N 0.905 121.424 120.500 0.033 0.000 2.096 250 R HA -0.066 4.274 4.340 0.000 0.000 0.235 250 R C 0.507 176.827 176.300 0.034 0.000 1.127 250 R CA 0.709 56.828 56.100 0.032 0.000 0.968 250 R CB 0.239 30.560 30.300 0.035 0.000 0.861 250 R HN 0.058 nan 8.270 nan 0.000 0.440 251 R N 0.183 120.711 120.500 0.046 0.000 2.580 251 R HA 0.118 4.458 4.340 0.000 0.000 0.267 251 R C 0.033 176.351 176.300 0.029 0.000 1.125 251 R CA -0.512 55.616 56.100 0.046 0.000 1.188 251 R CB 0.278 30.621 30.300 0.072 0.000 1.155 251 R HN 0.065 nan 8.270 nan 0.000 0.586 252 N N 0.717 119.431 118.700 0.023 0.000 2.758 252 N HA 0.047 4.787 4.740 0.000 0.000 0.293 252 N C -1.010 174.499 175.510 -0.003 0.000 1.273 252 N CA 0.114 53.169 53.050 0.009 0.000 1.022 252 N CB 0.397 38.889 38.487 0.009 0.000 1.334 252 N HN 0.443 nan 8.380 nan 0.000 0.519 253 T N 2.117 116.667 114.554 -0.007 0.000 2.866 253 T HA 0.054 4.404 4.350 0.000 0.000 0.293 253 T C -2.179 172.490 174.700 -0.052 0.000 1.005 253 T CA -0.526 61.554 62.100 -0.033 0.000 1.162 253 T CB 0.370 69.199 68.868 -0.066 0.000 0.968 253 T HN 0.138 nan 8.240 nan 0.000 0.530 254 P HA 0.105 nan 4.420 nan 0.000 0.266 254 P C 1.048 178.299 177.300 -0.082 0.000 1.195 254 P CA -0.211 62.855 63.100 -0.058 0.000 0.768 254 P CB 0.454 32.122 31.700 -0.052 0.000 0.838 255 L N 2.117 123.299 121.223 -0.068 0.000 2.081 255 L HA -0.254 4.086 4.340 0.000 0.000 0.212 255 L C 2.357 179.169 176.870 -0.096 0.000 1.080 255 L CA 1.839 56.634 54.840 -0.076 0.000 0.754 255 L CB -0.721 41.305 42.059 -0.056 0.000 0.893 255 L HN 0.561 nan 8.230 nan 0.000 0.433 256 E N -0.393 119.753 120.200 -0.090 0.000 2.110 256 E HA -0.244 4.106 4.350 0.000 0.000 0.193 256 E C 1.264 177.767 176.600 -0.162 0.000 0.988 256 E CA 1.508 57.848 56.400 -0.101 0.000 0.804 256 E CB -0.267 29.391 29.700 -0.071 0.000 0.745 256 E HN 0.482 nan 8.360 nan 0.000 0.458 257 D N 1.027 121.305 120.400 -0.204 0.000 2.194 257 D HA -0.025 4.615 4.640 0.000 0.000 0.204 257 D C 2.224 178.272 176.300 -0.420 0.000 0.964 257 D CA 0.581 54.351 54.000 -0.384 0.000 0.846 257 D CB -0.065 40.515 40.800 -0.368 0.000 0.962 257 D HN 0.239 nan 8.370 nan 0.000 0.490 258 L N 0.908 121.967 121.223 -0.274 0.000 2.046 258 L HA -0.171 4.169 4.340 0.000 0.000 0.208 258 L C 2.536 179.279 176.870 -0.212 0.000 1.077 258 L CA 1.170 55.867 54.840 -0.239 0.000 0.747 258 L CB -0.320 41.648 42.059 -0.153 0.000 0.896 258 L HN -0.029 nan 8.230 nan 0.000 0.432 259 K N 0.719 121.015 120.400 -0.174 0.000 2.057 259 K HA -0.255 4.066 4.320 0.000 0.000 0.207 259 K C 2.256 178.762 176.600 -0.156 0.000 1.049 259 K CA 1.608 57.813 56.287 -0.136 0.000 0.931 259 K CB -0.009 32.429 32.500 -0.104 0.000 0.714 259 K HN 0.145 nan 8.250 nan 0.000 0.440 260 K N 0.793 121.066 120.400 -0.212 0.000 2.057 260 K HA -0.100 4.220 4.320 0.000 0.000 0.206 260 K C 2.068 178.534 176.600 -0.223 0.000 1.050 260 K CA 1.213 57.376 56.287 -0.207 0.000 0.935 260 K CB -0.093 32.257 32.500 -0.251 0.000 0.715 260 K HN 0.153 nan 8.250 nan 0.000 0.439 261 I N 1.425 121.795 120.570 -0.335 0.000 2.226 261 I HA -0.276 3.894 4.170 0.000 0.000 0.245 261 I C 2.151 178.171 176.117 -0.161 0.000 1.100 261 I CA 1.614 62.732 61.300 -0.303 0.000 1.374 261 I CB -0.366 37.338 38.000 -0.494 0.000 1.057 261 I HN 0.301 nan 8.210 nan 0.000 0.413 262 D N 0.962 121.274 120.400 -0.146 0.000 2.084 262 D HA -0.213 4.427 4.640 0.000 0.000 0.194 262 D C 1.755 178.018 176.300 -0.062 0.000 0.990 262 D CA 1.447 55.395 54.000 -0.087 0.000 0.826 262 D CB -0.031 40.719 40.800 -0.083 0.000 0.971 262 D HN 0.163 nan 8.370 nan 0.000 0.453 263 D N -0.294 120.064 120.400 -0.070 0.000 2.182 263 D HA -0.105 4.536 4.640 0.000 0.000 0.201 263 D C 1.178 177.458 176.300 -0.033 0.000 0.986 263 D CA 0.718 54.690 54.000 -0.048 0.000 0.847 263 D CB -0.283 40.485 40.800 -0.052 0.000 0.942 263 D HN 0.311 nan 8.370 nan 0.000 0.467 264 N N 0.973 119.651 118.700 -0.037 0.000 2.322 264 N HA -0.052 4.688 4.740 0.000 0.000 0.194 264 N C -0.614 174.900 175.510 0.007 0.000 1.126 264 N CA 0.162 53.205 53.050 -0.012 0.000 0.845 264 N CB 0.556 39.038 38.487 -0.009 0.000 0.976 264 N HN 0.045 nan 8.380 nan 0.000 0.475 265 D N 0.443 120.842 120.400 -0.001 0.000 2.708 265 D HA -0.177 4.464 4.640 0.000 0.000 0.236 265 D C 0.091 176.417 176.300 0.043 0.000 1.146 265 D CA 0.512 54.521 54.000 0.016 0.000 0.662 265 D CB -1.448 39.364 40.800 0.021 0.000 1.059 265 D HN 0.316 nan 8.370 nan 0.000 0.428 266 A N 0.140 122.986 122.820 0.044 0.000 2.540 266 A HA 0.357 4.677 4.320 0.000 0.000 0.239 266 A C 1.581 179.230 177.584 0.109 0.000 1.061 266 A CA 0.461 52.559 52.037 0.102 0.000 0.758 266 A CB 0.693 19.761 19.000 0.114 0.000 0.991 266 A HN 0.654 nan 8.150 nan 0.000 0.502 267 V N -0.457 119.542 119.914 0.143 0.000 3.539 267 V HA 0.376 4.496 4.120 0.000 0.000 0.262 267 V C 0.602 176.777 176.094 0.135 0.000 1.381 267 V CA 1.092 63.462 62.300 0.116 0.000 1.060 267 V CB -0.268 31.609 31.823 0.089 0.000 0.842 267 V HN 0.956 nan 8.190 nan 0.000 0.445 268 T N 0.299 114.967 114.554 0.191 0.000 2.883 268 T HA 0.593 4.943 4.350 0.000 0.000 0.296 268 T C -1.891 172.936 174.700 0.211 0.000 1.117 268 T CA -0.271 61.925 62.100 0.161 0.000 1.006 268 T CB 2.272 71.210 68.868 0.115 0.000 1.191 268 T HN 0.520 nan 8.240 nan 0.000 0.508 269 E N 0.780 121.008 120.200 0.047 0.000 2.331 269 E HA 0.683 5.033 4.350 0.000 0.000 0.275 269 E C -1.961 174.490 176.600 -0.249 0.000 0.895 269 E CA -0.750 55.563 56.400 -0.146 0.000 0.753 269 E CB 2.010 31.492 29.700 -0.363 0.000 1.216 269 E HN 0.938 nan 8.360 nan 0.000 0.434 270 A N 2.736 125.335 122.820 -0.369 0.000 2.540 270 A HA 0.512 4.833 4.320 0.000 0.000 0.297 270 A C -0.683 176.338 177.584 -0.939 0.000 1.056 270 A CA -0.311 51.316 52.037 -0.683 0.000 0.700 270 A CB -0.087 18.210 19.000 -1.172 0.000 1.280 270 A HN 1.064 nan 8.150 nan 0.000 0.398 271 F N 0.244 120.159 119.950 -0.059 0.000 2.978 271 F HA -0.113 4.415 4.527 0.001 0.000 0.248 271 F C 1.242 177.085 175.800 0.071 0.000 0.994 271 F CA 0.770 58.774 58.000 0.008 0.000 0.849 271 F CB -1.693 37.302 39.000 -0.010 0.000 0.737 271 F HN 2.391 nan 8.300 nan 0.000 0.800 272 G N -1.652 107.105 108.800 -0.071 0.000 2.143 272 G HA2 -0.321 3.640 3.960 0.000 0.000 0.249 272 G HA3 -0.321 3.640 3.960 0.000 0.000 0.249 272 G C -0.232 174.449 174.900 -0.365 0.000 0.981 272 G CA 0.088 45.083 45.100 -0.175 0.000 0.665 272 G HN 0.879 nan 8.290 nan 0.000 0.528 273 Y N -0.736 119.280 120.300 -0.474 0.000 2.377 273 Y HA 0.665 5.215 4.550 -0.000 0.000 0.339 273 Y C 0.185 175.613 175.900 -0.786 0.000 1.011 273 Y CA -1.156 56.594 58.100 -0.584 0.000 1.093 273 Y CB 1.373 39.421 38.460 -0.687 0.000 1.201 273 Y HN 0.137 nan 8.280 nan 0.000 0.455 274 Y N 2.794 122.886 120.300 -0.347 0.000 2.341 274 Y HA 0.532 5.082 4.550 0.000 0.000 0.337 274 Y C -0.908 174.796 175.900 -0.328 0.000 1.014 274 Y CA -0.967 57.020 58.100 -0.188 0.000 1.111 274 Y CB 1.006 39.449 38.460 -0.030 0.000 1.194 274 Y HN 0.394 nan 8.280 nan 0.000 0.462 275 F N 1.938 121.983 119.950 0.159 0.000 2.546 275 F HA 0.402 4.929 4.527 -0.000 0.000 0.320 275 F C 0.092 175.946 175.800 0.089 0.000 1.076 275 F CA -1.282 56.780 58.000 0.103 0.000 0.928 275 F CB 1.317 40.351 39.000 0.058 0.000 1.189 275 F HN 0.536 nan 8.300 nan 0.000 0.465 276 N N 1.041 119.888 118.700 0.245 0.000 2.374 276 N HA 0.350 5.090 4.740 0.000 0.000 0.284 276 N C 0.747 176.337 175.510 0.133 0.000 1.280 276 N CA -0.120 53.022 53.050 0.153 0.000 0.963 276 N CB -0.020 38.528 38.487 0.102 0.000 1.141 276 N HN 0.645 nan 8.380 nan 0.000 0.565 277 A N -1.230 121.642 122.820 0.087 0.000 2.070 277 A HA -0.120 4.200 4.320 0.000 0.000 0.220 277 A C 0.911 178.524 177.584 0.048 0.000 1.159 277 A CA 1.298 53.373 52.037 0.063 0.000 0.656 277 A CB -0.593 18.435 19.000 0.048 0.000 0.800 277 A HN 0.696 nan 8.150 nan 0.000 0.453 278 D N -1.131 119.301 120.400 0.053 0.000 2.328 278 D HA 0.247 4.887 4.640 0.000 0.000 0.221 278 D C 1.229 177.544 176.300 0.024 0.000 1.072 278 D CA 0.900 54.921 54.000 0.034 0.000 0.850 278 D CB 0.108 40.930 40.800 0.037 0.000 0.922 278 D HN 0.550 nan 8.370 nan 0.000 0.516 279 G N 1.856 110.680 108.800 0.040 0.000 2.147 279 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 279 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 279 G C -0.054 174.951 174.900 0.175 0.000 1.005 279 G CA -0.088 45.006 45.100 -0.010 0.000 0.713 279 G HN 0.351 nan 8.290 nan 0.000 0.515 280 E N -0.284 120.049 120.200 0.222 0.000 2.216 280 E HA 0.479 4.829 4.350 0.000 0.000 0.279 280 E C 0.576 177.317 176.600 0.236 0.000 0.997 280 E CA -0.959 55.569 56.400 0.214 0.000 0.817 280 E CB 2.152 31.920 29.700 0.113 0.000 1.096 280 E HN 0.092 nan 8.360 nan 0.000 0.393 281 V N 3.605 123.601 119.914 0.137 0.000 2.557 281 V HA -0.075 4.045 4.120 0.000 0.000 0.301 281 V C 1.143 177.233 176.094 -0.006 0.000 1.026 281 V CA 0.505 62.743 62.300 -0.103 0.000 1.137 281 V CB 0.605 32.400 31.823 -0.047 0.000 0.917 281 V HN 0.704 nan 8.190 nan 0.000 0.484 282 V N 1.419 121.327 119.914 -0.010 0.000 3.612 282 V HA 0.437 4.557 4.120 0.000 0.000 0.268 282 V C 0.274 176.420 176.094 0.088 0.000 1.365 282 V CA 0.494 62.822 62.300 0.046 0.000 1.044 282 V CB -0.226 31.631 31.823 0.057 0.000 0.820 282 V HN 0.926 nan 8.190 nan 0.000 0.444 283 H N 0.712 119.753 119.070 -0.047 0.000 3.085 283 H HA 0.661 5.217 4.556 0.000 0.000 0.356 283 H C -1.219 174.065 175.328 -0.074 0.000 1.178 283 H CA -0.541 55.467 56.048 -0.067 0.000 1.214 283 H CB 1.969 31.658 29.762 -0.121 0.000 1.881 283 H HN 0.294 nan 8.280 nan 0.000 0.538 284 K N 4.475 124.355 120.400 -0.866 0.000 2.397 284 K HA 0.521 4.841 4.320 0.000 0.000 0.253 284 K C -1.337 174.687 176.600 -0.959 0.000 0.932 284 K CA -0.905 54.885 56.287 -0.829 0.000 0.795 284 K CB 1.772 33.852 32.500 -0.700 0.000 1.159 284 K HN 0.374 nan 8.250 nan 0.000 0.424 285 V N 5.145 124.698 119.914 -0.601 0.000 2.521 285 V HA 0.055 4.175 4.120 0.000 0.000 0.286 285 V C 0.123 176.021 176.094 -0.326 0.000 1.034 285 V CA -0.356 61.709 62.300 -0.392 0.000 1.045 285 V CB 0.202 31.945 31.823 -0.134 0.000 0.974 285 V HN 0.717 nan 8.190 nan 0.000 0.480 286 H N 3.242 122.210 119.070 -0.171 0.000 2.929 286 H HA 0.490 5.046 4.556 -0.000 0.000 0.317 286 H C 0.402 175.698 175.328 -0.053 0.000 1.031 286 H CA 0.225 56.203 56.048 -0.117 0.000 1.466 286 H CB 1.025 30.728 29.762 -0.099 0.000 1.482 286 H HN 0.705 nan 8.280 nan 0.000 0.561 287 S N 2.099 117.867 115.700 0.113 0.000 2.578 287 S HA 0.304 4.774 4.470 0.000 0.000 0.285 287 S C -0.474 174.197 174.600 0.118 0.000 1.126 287 S CA -0.703 57.567 58.200 0.117 0.000 0.878 287 S CB 0.461 63.704 63.200 0.073 0.000 1.091 287 S HN 0.488 nan 8.310 nan 0.000 0.450 288 V N 2.580 122.573 119.914 0.132 0.000 3.319 288 V HA 0.951 5.071 4.120 0.000 0.000 0.303 288 V C 1.328 177.461 176.094 0.065 0.000 1.094 288 V CA 0.876 63.229 62.300 0.087 0.000 1.106 288 V CB 0.008 31.863 31.823 0.054 0.000 1.099 288 V HN 2.321 nan 8.190 nan 0.000 0.476 289 G N 1.239 110.066 108.800 0.045 0.000 2.451 289 G HA2 -0.172 3.788 3.960 0.000 0.000 0.208 289 G HA3 -0.172 3.788 3.960 0.000 0.000 0.208 289 G C -0.219 174.707 174.900 0.043 0.000 1.248 289 G CA -0.140 44.980 45.100 0.033 0.000 0.989 289 G HN 1.349 nan 8.290 nan 0.000 0.559 290 M N 1.352 120.969 119.600 0.028 0.000 2.260 290 M HA 0.252 4.732 4.480 0.000 0.000 0.348 290 M C 0.601 176.950 176.300 0.081 0.000 1.342 290 M CA 0.798 56.102 55.300 0.007 0.000 1.040 290 M CB 0.034 32.593 32.600 -0.070 0.000 1.810 290 M HN 0.584 nan 8.290 nan 0.000 0.453 291 Q N 2.596 122.443 119.800 0.078 0.000 2.297 291 Q HA 0.218 4.558 4.340 0.000 0.000 0.269 291 Q C 0.489 176.516 176.000 0.044 0.000 1.051 291 Q CA -0.840 55.078 55.803 0.190 0.000 0.869 291 Q CB 1.651 30.489 28.738 0.167 0.000 1.346 291 Q HN 0.788 nan 8.270 nan 0.000 0.457 292 L N 1.297 122.494 121.223 -0.043 0.000 2.042 292 L HA -0.212 4.129 4.340 0.000 0.000 0.210 292 L C 1.243 178.064 176.870 -0.082 0.000 1.076 292 L CA 2.133 56.846 54.840 -0.212 0.000 0.749 292 L CB -0.338 41.416 42.059 -0.509 0.000 0.893 292 L HN 0.659 nan 8.230 nan 0.000 0.432 293 D N -0.261 120.124 120.400 -0.025 0.000 2.263 293 D HA -0.152 4.488 4.640 0.000 0.000 0.208 293 D C 1.550 177.837 176.300 -0.022 0.000 0.971 293 D CA 1.061 55.056 54.000 -0.008 0.000 0.867 293 D CB -0.146 40.664 40.800 0.017 0.000 0.929 293 D HN 0.483 nan 8.370 nan 0.000 0.492 294 D N 0.175 120.552 120.400 -0.037 0.000 2.317 294 D HA -0.041 4.599 4.640 0.000 0.000 0.211 294 D C 2.258 178.515 176.300 -0.071 0.000 0.966 294 D CA 0.098 54.070 54.000 -0.046 0.000 0.876 294 D CB 0.009 40.780 40.800 -0.048 0.000 0.927 294 D HN 0.446 nan 8.370 nan 0.000 0.519 295 I N -1.136 119.372 120.570 -0.103 0.000 2.493 295 I HA -0.158 4.012 4.170 0.000 0.000 0.254 295 I C 1.060 177.152 176.117 -0.041 0.000 1.160 295 I CA 1.243 62.478 61.300 -0.107 0.000 1.445 295 I CB -0.226 37.676 38.000 -0.164 0.000 1.086 295 I HN -0.318 nan 8.210 nan 0.000 0.433 296 D N 2.283 122.668 120.400 -0.026 0.000 2.218 296 D HA -0.093 4.547 4.640 0.000 0.000 0.204 296 D C 2.209 178.505 176.300 -0.007 0.000 0.976 296 D CA 1.509 55.505 54.000 -0.008 0.000 0.853 296 D CB -0.050 40.746 40.800 -0.005 0.000 0.939 296 D HN 0.573 nan 8.370 nan 0.000 0.481 297 A N 0.063 122.874 122.820 -0.014 0.000 2.208 297 A HA 0.127 4.447 4.320 0.000 0.000 0.209 297 A C 0.836 178.414 177.584 -0.010 0.000 1.161 297 A CA -0.002 52.029 52.037 -0.011 0.000 0.782 297 A CB -0.214 18.778 19.000 -0.014 0.000 0.816 297 A HN 0.150 nan 8.150 nan 0.000 0.477 298 I N 0.759 121.322 120.570 -0.012 0.000 2.312 298 I HA 0.164 4.334 4.170 0.000 0.000 0.291 298 I C -1.590 174.533 176.117 0.010 0.000 1.031 298 I CA -1.869 59.428 61.300 -0.006 0.000 1.293 298 I CB 1.595 39.586 38.000 -0.015 0.000 1.403 298 I HN 0.033 nan 8.210 nan 0.000 0.484 299 P HA -0.089 nan 4.420 nan 0.000 0.217 299 P C -0.249 177.066 177.300 0.026 0.000 1.150 299 P CA 1.380 64.490 63.100 0.018 0.000 0.832 299 P CB 0.232 31.942 31.700 0.017 0.000 0.787 300 D N -0.099 120.321 120.400 0.033 0.000 2.469 300 D HA 0.337 4.977 4.640 0.000 0.000 0.251 300 D C -0.271 176.063 176.300 0.055 0.000 1.173 300 D CA -0.236 53.787 54.000 0.038 0.000 0.882 300 D CB 1.606 42.426 40.800 0.034 0.000 1.129 300 D HN 0.051 nan 8.370 nan 0.000 0.549 301 I N 2.902 123.516 120.570 0.073 0.000 2.406 301 I HA 0.404 4.574 4.170 0.000 0.000 0.290 301 I C -0.131 176.047 176.117 0.101 0.000 0.999 301 I CA -0.663 60.708 61.300 0.118 0.000 1.124 301 I CB 1.844 39.951 38.000 0.178 0.000 1.289 301 I HN 0.124 nan 8.210 nan 0.000 0.441 302 I N 5.931 126.541 120.570 0.066 0.000 2.411 302 I HA 0.494 4.664 4.170 0.000 0.000 0.284 302 I C 0.140 176.182 176.117 -0.125 0.000 1.012 302 I CA -0.449 60.850 61.300 -0.001 0.000 1.119 302 I CB 1.729 39.724 38.000 -0.009 0.000 1.261 302 I HN 0.589 nan 8.210 nan 0.000 0.448 303 A N 6.623 129.338 122.820 -0.175 0.000 2.309 303 A HA 0.765 5.085 4.320 0.000 0.000 0.298 303 A C -0.430 177.064 177.584 -0.150 0.000 1.165 303 A CA -0.379 51.425 52.037 -0.388 0.000 0.821 303 A CB 0.772 19.662 19.000 -0.184 0.000 1.102 303 A HN 0.470 nan 8.150 nan 0.000 0.500 304 V N 1.329 121.153 119.914 -0.151 0.000 2.443 304 V HA 0.774 4.894 4.120 0.000 0.000 0.293 304 V C 0.064 176.132 176.094 -0.044 0.000 1.021 304 V CA 0.167 62.429 62.300 -0.063 0.000 0.848 304 V CB 0.770 32.568 31.823 -0.042 0.000 0.998 304 V HN 1.540 nan 8.190 nan 0.000 0.424 305 A N 3.444 126.252 122.820 -0.019 0.000 2.547 305 A HA 0.935 5.255 4.320 0.000 0.000 0.298 305 A C -0.348 177.237 177.584 0.001 0.000 1.062 305 A CA 0.164 52.197 52.037 -0.008 0.000 0.748 305 A CB 1.587 20.587 19.000 -0.001 0.000 1.288 305 A HN 1.447 nan 8.150 nan 0.000 0.396 306 G N -0.418 108.376 108.800 -0.010 0.000 2.663 306 G HA2 0.991 4.951 3.960 0.000 0.000 0.299 306 G HA3 0.991 4.951 3.960 0.000 0.000 0.299 306 G C 0.125 175.010 174.900 -0.024 0.000 1.372 306 G CA 0.019 45.109 45.100 -0.016 0.000 0.781 306 G HN 2.695 nan 8.290 nan 0.000 0.491 307 G N -1.464 107.315 108.800 -0.035 0.000 2.784 307 G HA2 0.320 4.281 3.960 0.000 0.000 0.686 307 G HA3 0.320 4.281 3.960 0.000 0.000 0.686 307 G C 0.945 175.830 174.900 -0.026 0.000 1.156 307 G CA 0.485 45.560 45.100 -0.042 0.000 0.757 307 G HN 1.999 nan 8.290 nan 0.000 0.642 308 S N 0.150 115.832 115.700 -0.030 0.000 2.400 308 S HA -0.161 4.309 4.470 0.000 0.000 0.232 308 S C 2.722 177.318 174.600 -0.007 0.000 1.025 308 S CA 2.219 60.408 58.200 -0.017 0.000 0.993 308 S CB -0.421 62.767 63.200 -0.020 0.000 0.808 308 S HN 2.337 nan 8.310 nan 0.000 0.478 309 S N 1.941 117.635 115.700 -0.010 0.000 2.469 309 S HA -0.004 4.466 4.470 0.000 0.000 0.238 309 S C 1.435 176.039 174.600 0.008 0.000 0.998 309 S CA 0.666 58.865 58.200 -0.001 0.000 0.957 309 S CB -0.454 62.744 63.200 -0.004 0.000 0.764 309 S HN 0.640 nan 8.310 nan 0.000 0.514 310 K N 0.548 120.952 120.400 0.008 0.000 2.358 310 K HA 0.431 4.751 4.320 0.000 0.000 0.197 310 K C 2.021 178.640 176.600 0.032 0.000 1.025 310 K CA 0.389 56.688 56.287 0.019 0.000 1.104 310 K CB 0.087 32.596 32.500 0.014 0.000 0.855 310 K HN 0.417 nan 8.250 nan 0.000 0.531 311 A N 2.117 124.952 122.820 0.027 0.000 1.883 311 A HA -0.230 4.090 4.320 0.000 0.000 0.217 311 A C 1.905 179.518 177.584 0.048 0.000 1.186 311 A CA 1.539 53.597 52.037 0.035 0.000 0.624 311 A CB -0.244 18.769 19.000 0.022 0.000 0.822 311 A HN 0.308 nan 8.150 nan 0.000 0.444 312 E N -0.422 119.803 120.200 0.041 0.000 2.072 312 E HA -0.070 4.280 4.350 0.000 0.000 0.191 312 E C 2.343 178.978 176.600 0.058 0.000 0.985 312 E CA 0.838 57.266 56.400 0.046 0.000 0.801 312 E CB -0.300 29.423 29.700 0.038 0.000 0.750 312 E HN 0.619 nan 8.360 nan 0.000 0.452 313 A N 1.219 124.072 122.820 0.055 0.000 1.908 313 A HA -0.186 4.134 4.320 0.000 0.000 0.218 313 A C 2.167 179.792 177.584 0.068 0.000 1.181 313 A CA 1.174 53.245 52.037 0.056 0.000 0.627 313 A CB -0.551 18.472 19.000 0.039 0.000 0.818 313 A HN 0.137 nan 8.150 nan 0.000 0.445 314 I N -0.975 119.653 120.570 0.097 0.000 2.286 314 I HA -0.212 3.958 4.170 0.000 0.000 0.245 314 I C 2.550 178.824 176.117 0.262 0.000 1.104 314 I CA 1.619 63.033 61.300 0.191 0.000 1.397 314 I CB -0.279 37.844 38.000 0.204 0.000 1.072 314 I HN 0.525 nan 8.210 nan 0.000 0.417 315 E N 1.315 121.616 120.200 0.168 0.000 2.058 315 E HA -0.264 4.086 4.350 0.000 0.000 0.194 315 E C 2.261 178.926 176.600 0.108 0.000 0.997 315 E CA 1.472 57.959 56.400 0.146 0.000 0.801 315 E CB -0.044 29.707 29.700 0.084 0.000 0.746 315 E HN 0.471 nan 8.360 nan 0.000 0.450 316 A N 0.316 123.177 122.820 0.068 0.000 1.877 316 A HA -0.221 4.099 4.320 0.000 0.000 0.216 316 A C 2.100 179.639 177.584 -0.075 0.000 1.186 316 A CA 1.617 53.668 52.037 0.023 0.000 0.620 316 A CB -1.073 17.958 19.000 0.052 0.000 0.822 316 A HN 0.604 nan 8.150 nan 0.000 0.443 317 Y N -0.535 119.610 120.300 -0.258 0.000 2.165 317 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 317 Y C 1.361 176.920 175.900 -0.569 0.000 1.155 317 Y CA 1.678 59.419 58.100 -0.598 0.000 1.164 317 Y CB -0.377 37.633 38.460 -0.751 0.000 0.978 317 Y HN 0.253 nan 8.280 nan 0.000 0.513 318 F N 0.406 120.237 119.950 -0.198 0.000 2.731 318 F HA 0.109 4.636 4.527 -0.000 0.000 0.304 318 F C 1.762 177.455 175.800 -0.178 0.000 1.133 318 F CA 0.036 57.905 58.000 -0.218 0.000 1.380 318 F CB -0.207 38.765 39.000 -0.046 0.000 1.079 318 F HN -0.094 nan 8.300 nan 0.000 0.550 319 K N 0.429 120.787 120.400 -0.070 0.000 2.211 319 K HA -0.040 4.280 4.320 0.000 0.000 0.203 319 K C 0.765 177.325 176.600 -0.065 0.000 1.050 319 K CA 0.777 57.038 56.287 -0.042 0.000 0.945 319 K CB 0.026 32.502 32.500 -0.039 0.000 0.732 319 K HN 0.159 nan 8.250 nan 0.000 0.451 320 K N 1.343 121.655 120.400 -0.146 0.000 2.098 320 K HA 0.264 4.584 4.320 0.000 0.000 0.258 320 K C -2.494 174.048 176.600 -0.096 0.000 0.973 320 K CA -2.262 53.951 56.287 -0.123 0.000 0.898 320 K CB 0.854 33.255 32.500 -0.165 0.000 1.057 320 K HN -0.098 nan 8.250 nan 0.000 0.447 321 P HA 0.140 nan 4.420 nan 0.000 0.271 321 P C -0.075 177.219 177.300 -0.010 0.000 1.233 321 P CA -0.083 63.014 63.100 -0.006 0.000 0.764 321 P CB 0.582 32.280 31.700 -0.003 0.000 0.825 322 R N 2.179 122.715 120.500 0.058 0.000 2.476 322 R HA 0.072 4.412 4.340 0.000 0.000 0.276 322 R C 0.440 176.821 176.300 0.135 0.000 0.941 322 R CA -0.510 55.642 56.100 0.086 0.000 1.088 322 R CB -0.922 29.466 30.300 0.147 0.000 1.216 322 R HN 0.416 nan 8.270 nan 0.000 0.533 323 N N 1.385 120.146 118.700 0.101 0.000 2.716 323 N HA -0.153 4.587 4.740 0.000 0.000 0.250 323 N C -1.350 174.223 175.510 0.106 0.000 1.033 323 N CA 1.017 54.113 53.050 0.076 0.000 0.727 323 N CB -0.738 37.779 38.487 0.051 0.000 0.950 323 N HN 0.100 nan 8.380 nan 0.000 0.541 324 T N -0.406 114.242 114.554 0.156 0.000 2.856 324 T HA 0.531 4.881 4.350 0.000 0.000 0.283 324 T C -0.083 174.666 174.700 0.082 0.000 1.008 324 T CA -0.579 61.642 62.100 0.202 0.000 0.997 324 T CB 1.914 71.067 68.868 0.475 0.000 0.992 324 T HN -0.020 nan 8.240 nan 0.000 0.454 325 V N 3.882 123.829 119.914 0.054 0.000 2.461 325 V HA 0.358 4.478 4.120 0.000 0.000 0.275 325 V C -0.170 175.915 176.094 -0.014 0.000 1.047 325 V CA -0.634 61.659 62.300 -0.012 0.000 0.955 325 V CB 1.008 32.821 31.823 -0.017 0.000 0.988 325 V HN 0.617 nan 8.190 nan 0.000 0.471 326 L N 7.211 128.384 121.223 -0.085 0.000 2.272 326 L HA 0.572 4.912 4.340 0.000 0.000 0.289 326 L C -0.306 176.530 176.870 -0.058 0.000 1.032 326 L CA 0.191 54.990 54.840 -0.068 0.000 0.810 326 L CB 1.586 43.533 42.059 -0.187 0.000 1.205 326 L HN 0.423 nan 8.230 nan 0.000 0.422 327 V N 5.390 125.282 119.914 -0.035 0.000 2.364 327 V HA 0.633 4.753 4.120 0.000 0.000 0.272 327 V C 0.354 176.433 176.094 -0.024 0.000 1.036 327 V CA -0.080 62.200 62.300 -0.033 0.000 0.880 327 V CB 0.866 32.670 31.823 -0.031 0.000 0.991 327 V HN 0.960 nan 8.190 nan 0.000 0.460 328 T N 2.923 117.461 114.554 -0.026 0.000 2.654 328 T HA 0.557 4.907 4.350 0.000 0.000 0.289 328 T C -1.800 172.884 174.700 -0.026 0.000 1.062 328 T CA -0.463 61.625 62.100 -0.020 0.000 1.041 328 T CB 1.949 70.811 68.868 -0.011 0.000 1.417 328 T HN 0.831 nan 8.240 nan 0.000 0.510 329 D N -0.569 119.814 120.400 -0.028 0.000 2.497 329 D HA 0.420 5.060 4.640 0.000 0.000 0.243 329 D C 0.745 177.026 176.300 -0.031 0.000 1.039 329 D CA -0.627 53.353 54.000 -0.034 0.000 1.052 329 D CB 0.508 41.277 40.800 -0.052 0.000 1.344 329 D HN 0.615 nan 8.370 nan 0.000 0.553 330 E N -0.168 120.013 120.200 -0.032 0.000 2.110 330 E HA -0.082 4.268 4.350 0.000 0.000 0.193 330 E C 1.945 178.529 176.600 -0.028 0.000 0.988 330 E CA 1.165 57.549 56.400 -0.027 0.000 0.804 330 E CB -0.334 29.352 29.700 -0.023 0.000 0.745 330 E HN 0.658 nan 8.360 nan 0.000 0.458 331 G N 1.586 110.363 108.800 -0.039 0.000 2.553 331 G HA2 -0.349 3.612 3.960 0.000 0.000 0.218 331 G HA3 -0.349 3.612 3.960 0.000 0.000 0.218 331 G C 1.690 176.576 174.900 -0.024 0.000 1.195 331 G CA 1.280 46.357 45.100 -0.038 0.000 0.779 331 G HN 0.381 nan 8.290 nan 0.000 0.577 332 A N 0.911 123.719 122.820 -0.020 0.000 1.873 332 A HA 0.335 4.655 4.320 0.000 0.000 0.215 332 A C 2.845 180.428 177.584 -0.002 0.000 1.186 332 A CA 2.407 54.440 52.037 -0.005 0.000 0.616 332 A CB -0.873 18.129 19.000 0.003 0.000 0.823 332 A HN 0.890 nan 8.150 nan 0.000 0.442 333 A N -0.248 122.566 122.820 -0.010 0.000 1.873 333 A HA -0.135 4.186 4.320 0.000 0.000 0.215 333 A C 2.126 179.704 177.584 -0.011 0.000 1.186 333 A CA 1.803 53.833 52.037 -0.013 0.000 0.616 333 A CB -0.424 18.563 19.000 -0.022 0.000 0.823 333 A HN 0.523 nan 8.150 nan 0.000 0.442 334 K N -0.440 119.952 120.400 -0.012 0.000 2.057 334 K HA -0.129 4.191 4.320 0.000 0.000 0.206 334 K C 2.213 178.809 176.600 -0.006 0.000 1.050 334 K CA 1.566 57.847 56.287 -0.010 0.000 0.935 334 K CB -0.119 32.374 32.500 -0.011 0.000 0.715 334 K HN 0.486 nan 8.250 nan 0.000 0.439 335 K N 1.409 121.806 120.400 -0.005 0.000 2.025 335 K HA -0.113 4.207 4.320 0.000 0.000 0.207 335 K C 2.158 178.761 176.600 0.005 0.000 1.049 335 K CA 0.923 57.210 56.287 -0.000 0.000 0.933 335 K CB -0.125 32.375 32.500 -0.000 0.000 0.714 335 K HN 0.060 nan 8.250 nan 0.000 0.438 336 L N 1.018 122.246 121.223 0.008 0.000 2.012 336 L HA -0.169 4.171 4.340 0.000 0.000 0.210 336 L C 1.837 178.711 176.870 0.008 0.000 1.073 336 L CA 1.410 56.258 54.840 0.014 0.000 0.748 336 L CB -0.072 41.999 42.059 0.020 0.000 0.891 336 L HN 0.256 nan 8.230 nan 0.000 0.431 337 L N -0.630 120.593 121.223 0.001 0.000 2.591 337 L HA 0.063 4.404 4.340 0.000 0.000 0.228 337 L C 0.663 177.532 176.870 -0.002 0.000 1.133 337 L CA 0.004 54.843 54.840 -0.003 0.000 0.880 337 L CB -0.174 41.880 42.059 -0.009 0.000 1.033 337 L HN 0.287 nan 8.230 nan 0.000 0.450 338 R N 0.239 120.739 120.500 -0.000 0.000 3.422 338 R HA -0.231 4.109 4.340 0.000 0.000 0.267 338 R C -0.085 176.214 176.300 -0.002 0.000 1.074 338 R CA 0.838 56.938 56.100 -0.000 0.000 0.718 338 R CB -1.952 28.348 30.300 0.001 0.000 1.157 338 R HN 0.285 nan 8.270 nan 0.000 0.440 339 D N 0.085 120.482 120.400 -0.004 0.000 2.593 339 D HA 0.124 4.764 4.640 0.000 0.000 0.241 339 D C 0.149 176.446 176.300 -0.005 0.000 1.257 339 D CA -0.157 53.840 54.000 -0.005 0.000 0.828 339 D CB 0.557 41.353 40.800 -0.007 0.000 1.049 339 D HN 0.338 nan 8.370 nan 0.000 0.490 340 E N 0.000 120.197 120.200 -0.004 0.000 2.725 340 E HA 0.000 4.350 4.350 0.000 0.000 0.291 340 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 340 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440