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 3b5b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTQRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFNIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRKPESIF DYRFEDFEIE DATA SEQUENCE GYDPHPGIKA PVAI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.413 176.300 0.189 0.000 1.140 1 M CA 0.000 55.411 55.300 0.186 0.000 0.988 1 M CB 0.000 32.731 32.600 0.219 0.000 1.302 2 K N 0.985 121.468 120.400 0.138 0.000 2.020 2 K HA -0.228 4.093 4.320 0.002 0.000 0.212 2 K C 1.325 177.973 176.600 0.079 0.000 1.050 2 K CA 2.627 58.967 56.287 0.089 0.000 0.929 2 K CB 0.162 32.699 32.500 0.061 0.000 0.714 2 K HN 0.616 nan 8.250 nan 0.000 0.443 3 Q N -0.701 119.154 119.800 0.092 0.000 2.050 3 Q HA -0.198 4.144 4.340 0.002 0.000 0.202 3 Q C 1.935 178.002 176.000 0.112 0.000 0.980 3 Q CA 1.961 57.789 55.803 0.042 0.000 0.840 3 Q CB -0.507 28.148 28.738 -0.139 0.000 0.898 3 Q HN 0.422 nan 8.270 nan 0.000 0.424 4 Y N 0.945 121.285 120.300 0.067 0.000 2.097 4 Y HA -0.222 4.330 4.550 0.002 0.000 0.282 4 Y C 1.668 177.547 175.900 -0.034 0.000 1.152 4 Y CA 1.514 59.618 58.100 0.006 0.000 1.136 4 Y CB -0.270 38.191 38.460 0.002 0.000 0.975 4 Y HN 0.043 nan 8.280 nan 0.000 0.498 5 L N -0.150 121.022 121.223 -0.086 0.000 2.083 5 L HA -0.195 4.146 4.340 0.002 0.000 0.209 5 L C 2.330 179.108 176.870 -0.154 0.000 1.083 5 L CA 1.674 56.408 54.840 -0.177 0.000 0.752 5 L CB -0.566 41.472 42.059 -0.035 0.000 0.899 5 L HN 0.278 nan 8.230 nan 0.000 0.433 6 E N 0.025 120.176 120.200 -0.082 0.000 2.106 6 E HA -0.213 4.138 4.350 0.002 0.000 0.192 6 E C 2.253 178.787 176.600 -0.111 0.000 0.984 6 E CA 0.753 57.115 56.400 -0.063 0.000 0.806 6 E CB -0.044 29.648 29.700 -0.014 0.000 0.750 6 E HN 0.390 nan 8.360 nan 0.000 0.458 7 L N 0.768 121.893 121.223 -0.164 0.000 1.994 7 L HA -0.190 4.151 4.340 0.002 0.000 0.208 7 L C 2.423 179.119 176.870 -0.289 0.000 1.071 7 L CA 1.466 56.134 54.840 -0.288 0.000 0.745 7 L CB -0.308 41.566 42.059 -0.308 0.000 0.892 7 L HN 0.294 nan 8.230 nan 0.000 0.431 8 M N -0.339 119.054 119.600 -0.345 0.000 2.073 8 M HA -0.336 4.145 4.480 0.002 0.000 0.258 8 M C 2.225 178.409 176.300 -0.193 0.000 1.070 8 M CA 2.424 57.536 55.300 -0.313 0.000 1.103 8 M CB -0.152 32.195 32.600 -0.423 0.000 1.321 8 M HN 0.294 nan 8.290 nan 0.000 0.405 9 Q N 0.529 120.235 119.800 -0.157 0.000 2.124 9 Q HA -0.212 4.129 4.340 0.002 0.000 0.202 9 Q C 1.830 177.788 176.000 -0.070 0.000 0.977 9 Q CA 1.984 57.733 55.803 -0.090 0.000 0.850 9 Q CB -0.283 28.419 28.738 -0.059 0.000 0.901 9 Q HN 0.493 nan 8.270 nan 0.000 0.429 10 K N -0.936 119.408 120.400 -0.093 0.000 2.148 10 K HA -0.084 4.238 4.320 0.002 0.000 0.204 10 K C 1.697 178.260 176.600 -0.063 0.000 1.050 10 K CA 1.266 57.510 56.287 -0.072 0.000 0.942 10 K CB 0.082 32.522 32.500 -0.099 0.000 0.724 10 K HN 0.161 nan 8.250 nan 0.000 0.446 11 V N 1.702 121.563 119.914 -0.088 0.000 2.358 11 V HA -0.228 3.893 4.120 0.002 0.000 0.246 11 V C 2.271 178.349 176.094 -0.026 0.000 1.047 11 V CA 1.398 63.666 62.300 -0.054 0.000 1.035 11 V CB -0.335 31.449 31.823 -0.065 0.000 0.658 11 V HN 0.302 nan 8.190 nan 0.000 0.452 12 L N -0.205 120.998 121.223 -0.034 0.000 2.046 12 L HA -0.160 4.181 4.340 0.002 0.000 0.208 12 L C 2.357 179.239 176.870 0.018 0.000 1.077 12 L CA 1.567 56.407 54.840 0.000 0.000 0.747 12 L CB -0.657 41.405 42.059 0.004 0.000 0.896 12 L HN 0.348 nan 8.230 nan 0.000 0.432 13 D N -0.233 120.172 120.400 0.008 0.000 2.137 13 D HA -0.124 4.517 4.640 0.002 0.000 0.202 13 D C 1.808 178.116 176.300 0.014 0.000 0.970 13 D CA 1.206 55.214 54.000 0.014 0.000 0.837 13 D CB 0.107 40.912 40.800 0.009 0.000 0.981 13 D HN 0.418 nan 8.370 nan 0.000 0.475 14 E N 0.226 120.432 120.200 0.010 0.000 2.473 14 E HA 0.207 4.559 4.350 0.002 0.000 0.204 14 E C 1.029 177.642 176.600 0.022 0.000 0.994 14 E CA -0.272 56.138 56.400 0.018 0.000 0.945 14 E CB 0.883 30.596 29.700 0.021 0.000 0.990 14 E HN 0.021 nan 8.360 nan 0.000 0.493 15 G N 1.034 109.844 108.800 0.018 0.000 2.484 15 G HA2 0.082 4.044 3.960 0.002 0.000 0.235 15 G HA3 0.082 4.044 3.960 0.002 0.000 0.235 15 G C -0.289 174.624 174.900 0.023 0.000 1.282 15 G CA 0.079 45.193 45.100 0.024 0.000 0.857 15 G HN -0.040 nan 8.290 nan 0.000 0.571 16 T N -0.008 114.560 114.554 0.023 0.000 2.888 16 T HA 0.397 4.748 4.350 0.002 0.000 0.284 16 T C 0.045 174.749 174.700 0.006 0.000 1.017 16 T CA -0.484 61.625 62.100 0.015 0.000 1.022 16 T CB 1.388 70.265 68.868 0.014 0.000 1.013 16 T HN 0.553 nan 8.240 nan 0.000 0.465 17 Q N 3.246 123.048 119.800 0.003 0.000 2.262 17 Q HA 0.278 4.619 4.340 0.002 0.000 0.272 17 Q C -0.683 175.309 176.000 -0.013 0.000 1.076 17 Q CA 0.612 56.413 55.803 -0.003 0.000 0.905 17 Q CB 0.215 28.953 28.738 0.001 0.000 1.182 17 Q HN 0.432 nan 8.270 nan 0.000 0.390 18 K N 3.187 123.571 120.400 -0.027 0.000 2.375 18 K HA 0.364 4.685 4.320 0.002 0.000 0.249 18 K C -0.894 175.681 176.600 -0.041 0.000 0.942 18 K CA -0.908 55.356 56.287 -0.038 0.000 0.806 18 K CB 1.623 34.089 32.500 -0.056 0.000 1.227 18 K HN 0.605 nan 8.250 nan 0.000 0.430 19 N N 2.486 121.168 118.700 -0.030 0.000 2.455 19 N HA 0.057 4.799 4.740 0.002 0.000 0.280 19 N C -1.226 174.270 175.510 -0.023 0.000 1.055 19 N CA -0.122 52.919 53.050 -0.016 0.000 0.961 19 N CB 0.962 39.446 38.487 -0.005 0.000 1.121 19 N HN 0.625 nan 8.380 nan 0.000 0.476 20 D N 1.815 122.211 120.400 -0.007 0.000 2.592 20 D HA 0.126 4.768 4.640 0.002 0.000 0.259 20 D C 0.906 177.231 176.300 0.042 0.000 1.144 20 D CA -0.529 53.470 54.000 -0.002 0.000 1.080 20 D CB 1.154 41.942 40.800 -0.020 0.000 1.225 20 D HN 0.411 nan 8.370 nan 0.000 0.619 21 R N -0.717 119.820 120.500 0.061 0.000 2.105 21 R HA -0.157 4.184 4.340 0.002 0.000 0.239 21 R C 1.879 178.233 176.300 0.089 0.000 1.135 21 R CA 2.366 58.513 56.100 0.079 0.000 0.967 21 R CB -0.612 29.749 30.300 0.101 0.000 0.861 21 R HN 0.674 nan 8.270 nan 0.000 0.442 22 T N -3.663 110.960 114.554 0.115 0.000 3.088 22 T HA 0.152 4.504 4.350 0.002 0.000 0.259 22 T C 1.364 176.104 174.700 0.068 0.000 1.122 22 T CA 0.705 62.861 62.100 0.094 0.000 1.095 22 T CB 0.285 69.211 68.868 0.096 0.000 0.930 22 T HN 0.485 nan 8.240 nan 0.000 0.508 23 G N 0.361 109.203 108.800 0.070 0.000 2.159 23 G HA2 -0.315 3.647 3.960 0.002 0.000 0.256 23 G HA3 -0.315 3.647 3.960 0.002 0.000 0.256 23 G C 0.887 175.819 174.900 0.053 0.000 0.977 23 G CA 0.670 45.799 45.100 0.049 0.000 0.652 23 G HN 0.550 nan 8.290 nan 0.000 0.531 24 T N 0.140 114.745 114.554 0.086 0.000 2.896 24 T HA 0.406 4.758 4.350 0.002 0.000 0.263 24 T C 1.654 176.414 174.700 0.100 0.000 1.050 24 T CA 1.889 64.046 62.100 0.095 0.000 1.140 24 T CB -0.219 68.735 68.868 0.142 0.000 0.877 24 T HN 2.223 nan 8.240 nan 0.000 0.457 25 G N 1.362 110.221 108.800 0.098 0.000 2.785 25 G HA2 0.145 4.107 3.960 0.002 0.000 0.686 25 G HA3 0.145 4.107 3.960 0.002 0.000 0.686 25 G C -0.236 174.670 174.900 0.009 0.000 1.155 25 G CA -0.530 44.592 45.100 0.037 0.000 0.760 25 G HN 0.797 nan 8.290 nan 0.000 0.624 26 T N -0.951 113.560 114.554 -0.072 0.000 2.841 26 T HA 0.785 5.137 4.350 0.002 0.000 0.296 26 T C -0.550 174.112 174.700 -0.063 0.000 1.166 26 T CA -1.013 61.005 62.100 -0.138 0.000 1.007 26 T CB 2.229 70.892 68.868 -0.342 0.000 1.253 26 T HN 1.196 nan 8.240 nan 0.000 0.511 27 L N 2.514 123.717 121.223 -0.033 0.000 2.325 27 L HA 0.696 5.037 4.340 0.002 0.000 0.281 27 L C -0.260 176.625 176.870 0.026 0.000 1.004 27 L CA -0.527 54.313 54.840 0.001 0.000 0.823 27 L CB 1.575 43.641 42.059 0.012 0.000 1.236 27 L HN 1.138 nan 8.230 nan 0.000 0.415 28 S N 4.978 120.699 115.700 0.035 0.000 2.588 28 S HA 0.763 5.234 4.470 0.002 0.000 0.275 28 S C -0.725 173.925 174.600 0.084 0.000 1.130 28 S CA -0.809 57.439 58.200 0.079 0.000 0.855 28 S CB 2.420 65.680 63.200 0.099 0.000 1.116 28 S HN 0.550 nan 8.310 nan 0.000 0.472 29 I N -1.207 119.430 120.570 0.112 0.000 2.957 29 I HA 0.855 5.027 4.170 0.002 0.000 0.310 29 I C -1.557 174.696 176.117 0.226 0.000 1.063 29 I CA -1.264 60.114 61.300 0.130 0.000 1.033 29 I CB 1.904 39.951 38.000 0.079 0.000 1.230 29 I HN 0.649 nan 8.210 nan 0.000 0.447 30 F N 2.478 122.456 119.950 0.047 0.000 2.477 30 F HA 0.760 5.288 4.527 0.002 0.000 0.335 30 F C 0.222 176.052 175.800 0.050 0.000 1.130 30 F CA -0.212 57.815 58.000 0.046 0.000 0.948 30 F CB 1.300 40.319 39.000 0.031 0.000 1.154 30 F HN 0.964 nan 8.300 nan 0.000 0.439 31 G N 5.362 113.844 108.800 -0.531 0.000 3.439 31 G HA2 0.064 4.026 3.960 0.002 0.000 0.684 31 G HA3 0.064 4.026 3.960 0.002 0.000 0.684 31 G C -1.565 173.280 174.900 -0.092 0.000 1.005 31 G CA -0.263 44.562 45.100 -0.460 0.000 0.837 31 G HN 1.249 nan 8.290 nan 0.000 0.470 32 H N 1.559 120.509 119.070 -0.200 0.000 3.094 32 H HA 0.665 5.222 4.556 0.002 0.000 0.346 32 H C -1.268 174.019 175.328 -0.068 0.000 1.238 32 H CA -0.418 55.597 56.048 -0.056 0.000 1.209 32 H CB 2.367 32.186 29.762 0.094 0.000 1.911 32 H HN 0.785 nan 8.280 nan 0.000 0.540 33 Q N 4.359 123.791 119.800 -0.613 0.000 2.315 33 Q HA 0.517 4.858 4.340 0.002 0.000 0.273 33 Q C -1.532 174.265 176.000 -0.338 0.000 1.053 33 Q CA -0.846 54.760 55.803 -0.328 0.000 0.817 33 Q CB 2.396 30.965 28.738 -0.280 0.000 1.326 33 Q HN 0.664 nan 8.270 nan 0.000 0.423 34 M N 1.313 120.859 119.600 -0.089 0.000 2.484 34 M HA 0.637 5.118 4.480 0.002 0.000 0.289 34 M C -1.526 174.612 176.300 -0.269 0.000 1.206 34 M CA -0.990 54.202 55.300 -0.181 0.000 0.892 34 M CB 2.739 35.272 32.600 -0.112 0.000 1.712 34 M HN 0.526 nan 8.290 nan 0.000 0.462 35 R N 1.574 121.839 120.500 -0.392 0.000 2.664 35 R HA 0.804 5.145 4.340 0.002 0.000 0.286 35 R C -2.129 173.877 176.300 -0.490 0.000 0.967 35 R CA -0.440 55.474 56.100 -0.309 0.000 0.933 35 R CB 1.613 31.808 30.300 -0.176 0.000 1.146 35 R HN 0.784 nan 8.270 nan 0.000 0.468 36 F N 2.358 122.338 119.950 0.050 0.000 2.553 36 F HA 0.264 4.792 4.527 0.002 0.000 0.335 36 F C 0.118 175.972 175.800 0.089 0.000 1.148 36 F CA -0.941 57.109 58.000 0.084 0.000 0.963 36 F CB 1.601 40.688 39.000 0.145 0.000 1.217 36 F HN 0.389 nan 8.300 nan 0.000 0.441 37 N N 4.489 123.311 118.700 0.203 0.000 2.399 37 N HA 0.123 4.865 4.740 0.002 0.000 0.259 37 N C 0.796 176.408 175.510 0.170 0.000 1.160 37 N CA 0.166 53.307 53.050 0.151 0.000 0.946 37 N CB 0.747 39.292 38.487 0.098 0.000 1.156 37 N HN 0.766 nan 8.380 nan 0.000 0.489 38 L N 2.257 123.580 121.223 0.167 0.000 2.549 38 L HA -0.109 4.233 4.340 0.002 0.000 0.229 38 L C 2.025 178.986 176.870 0.151 0.000 1.158 38 L CA 0.548 55.484 54.840 0.159 0.000 0.842 38 L CB -0.131 41.998 42.059 0.116 0.000 0.952 38 L HN 0.505 nan 8.230 nan 0.000 0.452 39 Q N -0.091 119.778 119.800 0.116 0.000 2.187 39 Q HA -0.129 4.212 4.340 0.002 0.000 0.199 39 Q C 1.369 177.433 176.000 0.107 0.000 0.957 39 Q CA 1.033 56.897 55.803 0.103 0.000 0.857 39 Q CB -0.048 28.737 28.738 0.077 0.000 0.929 39 Q HN 0.549 nan 8.270 nan 0.000 0.453 40 D N 0.192 120.657 120.400 0.109 0.000 2.310 40 D HA 0.065 4.706 4.640 0.002 0.000 0.212 40 D C 0.914 177.279 176.300 0.110 0.000 0.965 40 D CA 1.036 55.097 54.000 0.101 0.000 0.879 40 D CB 0.335 41.195 40.800 0.100 0.000 0.921 40 D HN 0.276 nan 8.370 nan 0.000 0.510 41 G N -0.287 108.593 108.800 0.133 0.000 2.347 41 G HA2 0.046 4.008 3.960 0.002 0.000 0.321 41 G HA3 0.046 4.008 3.960 0.002 0.000 0.321 41 G C -1.603 173.389 174.900 0.154 0.000 1.412 41 G CA -1.151 44.034 45.100 0.142 0.000 0.990 41 G HN -0.002 nan 8.290 nan 0.000 0.637 42 F N 3.314 123.256 119.950 -0.013 0.000 2.502 42 F HA 0.485 5.013 4.527 0.002 0.000 0.371 42 F C -1.063 174.659 175.800 -0.131 0.000 1.083 42 F CA -2.055 55.891 58.000 -0.089 0.000 1.174 42 F CB 1.189 40.074 39.000 -0.193 0.000 1.096 42 F HN 0.178 nan 8.300 nan 0.000 0.545 43 P HA -0.010 nan 4.420 nan 0.000 0.238 43 P C -0.818 176.078 177.300 -0.673 0.000 1.729 43 P CA 0.158 62.874 63.100 -0.640 0.000 1.055 43 P CB 0.003 31.186 31.700 -0.861 0.000 1.980 44 L N 3.909 124.884 121.223 -0.415 0.000 2.298 44 L HA 0.224 4.565 4.340 0.002 0.000 0.284 44 L C 0.224 176.991 176.870 -0.171 0.000 1.013 44 L CA -1.056 53.584 54.840 -0.333 0.000 0.824 44 L CB 1.654 43.527 42.059 -0.310 0.000 1.221 44 L HN 0.000 nan 8.230 nan 0.000 0.418 45 V N 2.312 122.107 119.914 -0.198 0.000 2.752 45 V HA 0.130 4.252 4.120 0.002 0.000 0.306 45 V C 1.088 177.264 176.094 0.138 0.000 1.099 45 V CA 0.872 63.114 62.300 -0.095 0.000 1.240 45 V CB 0.115 31.785 31.823 -0.254 0.000 0.887 45 V HN 1.000 nan 8.190 nan 0.000 0.499 46 T N -0.566 114.084 114.554 0.160 0.000 2.990 46 T HA 0.003 4.354 4.350 0.002 0.000 0.249 46 T C 1.327 176.162 174.700 0.226 0.000 1.039 46 T CA 0.624 62.853 62.100 0.216 0.000 1.036 46 T CB -0.341 68.647 68.868 0.200 0.000 0.994 46 T HN 1.047 nan 8.240 nan 0.000 0.489 47 T N -0.240 114.403 114.554 0.148 0.000 3.284 47 T HA 0.267 4.618 4.350 0.002 0.000 0.252 47 T C 0.302 175.018 174.700 0.027 0.000 1.144 47 T CA -0.144 61.968 62.100 0.021 0.000 1.021 47 T CB -0.412 68.424 68.868 -0.054 0.000 0.984 47 T HN 0.635 nan 8.240 nan 0.000 0.545 48 Q N 0.409 120.253 119.800 0.073 0.000 2.403 48 Q HA 0.337 4.678 4.340 0.002 0.000 0.267 48 Q C -1.217 174.827 176.000 0.073 0.000 0.991 48 Q CA -0.819 55.011 55.803 0.045 0.000 0.906 48 Q CB 1.433 30.147 28.738 -0.041 0.000 1.422 48 Q HN 0.282 nan 8.270 nan 0.000 0.400 49 R N 2.733 123.274 120.500 0.069 0.000 2.316 49 R HA 0.487 4.828 4.340 0.002 0.000 0.314 49 R C -1.210 175.175 176.300 0.142 0.000 1.069 49 R CA -0.134 56.026 56.100 0.101 0.000 0.959 49 R CB 0.335 30.665 30.300 0.051 0.000 0.987 49 R HN 0.761 nan 8.270 nan 0.000 0.446 50 C N 3.727 123.167 119.300 0.234 0.000 2.391 50 C HA 0.265 4.726 4.460 0.002 0.000 0.339 50 C C 0.065 175.185 174.990 0.216 0.000 1.205 50 C CA -0.543 58.569 59.018 0.158 0.000 1.937 50 C CB 0.974 28.734 27.740 0.034 0.000 2.341 50 C HN 0.825 nan 8.230 nan 0.000 0.516 51 H N 3.700 122.816 119.070 0.076 0.000 3.008 51 H HA 0.104 4.661 4.556 0.002 0.000 0.268 51 H C 0.896 176.238 175.328 0.024 0.000 1.323 51 H CA -0.441 55.654 56.048 0.078 0.000 1.401 51 H CB 0.556 30.380 29.762 0.103 0.000 1.556 51 H HN 0.644 nan 8.280 nan 0.000 0.502 52 L N 5.140 126.331 121.223 -0.053 0.000 2.187 52 L HA -0.189 4.152 4.340 0.002 0.000 0.213 52 L C 2.684 179.462 176.870 -0.152 0.000 1.100 52 L CA 1.454 56.201 54.840 -0.155 0.000 0.765 52 L CB -0.660 41.320 42.059 -0.132 0.000 0.904 52 L HN 0.608 nan 8.230 nan 0.000 0.437 53 R N -1.314 119.031 120.500 -0.259 0.000 2.091 53 R HA -0.156 4.186 4.340 0.002 0.000 0.238 53 R C 2.117 178.325 176.300 -0.154 0.000 1.136 53 R CA 1.870 57.853 56.100 -0.195 0.000 0.959 53 R CB -0.300 29.718 30.300 -0.469 0.000 0.856 53 R HN 0.357 nan 8.270 nan 0.000 0.437 54 S N 0.890 116.446 115.700 -0.239 0.000 2.368 54 S HA -0.069 4.402 4.470 0.002 0.000 0.224 54 S C 1.958 176.607 174.600 0.081 0.000 1.029 54 S CA 1.397 59.636 58.200 0.066 0.000 0.988 54 S CB -0.197 63.191 63.200 0.313 0.000 0.838 54 S HN 0.311 nan 8.310 nan 0.000 0.462 55 I N 1.427 121.855 120.570 -0.235 0.000 2.163 55 I HA -0.210 3.961 4.170 0.002 0.000 0.243 55 I C 2.079 178.042 176.117 -0.256 0.000 1.085 55 I CA 1.346 62.332 61.300 -0.523 0.000 1.347 55 I CB -0.463 37.098 38.000 -0.733 0.000 1.044 55 I HN 0.257 nan 8.210 nan 0.000 0.408 56 I N -0.062 120.377 120.570 -0.218 0.000 2.202 56 I HA -0.301 3.870 4.170 0.002 0.000 0.242 56 I C 2.469 178.530 176.117 -0.093 0.000 1.091 56 I CA 1.662 62.825 61.300 -0.227 0.000 1.368 56 I CB -0.652 37.225 38.000 -0.204 0.000 1.058 56 I HN 0.241 nan 8.210 nan 0.000 0.410 57 H N 0.003 119.110 119.070 0.062 0.000 2.421 57 H HA -0.173 4.384 4.556 0.003 0.000 0.298 57 H C 2.229 177.660 175.328 0.170 0.000 1.087 57 H CA 1.456 57.594 56.048 0.150 0.000 1.330 57 H CB 0.125 29.894 29.762 0.012 0.000 1.388 57 H HN 0.343 nan 8.280 nan 0.000 0.526 58 E N 0.407 120.696 120.200 0.148 0.000 2.072 58 E HA -0.161 4.190 4.350 0.002 0.000 0.191 58 E C 1.985 178.438 176.600 -0.245 0.000 0.985 58 E CA 0.675 57.076 56.400 0.002 0.000 0.801 58 E CB 0.010 29.738 29.700 0.048 0.000 0.750 58 E HN 0.298 nan 8.360 nan 0.000 0.452 59 L N 1.134 122.282 121.223 -0.126 0.000 2.046 59 L HA -0.150 4.192 4.340 0.002 0.000 0.208 59 L C 2.173 179.116 176.870 0.122 0.000 1.077 59 L CA 1.530 56.370 54.840 -0.001 0.000 0.747 59 L CB -0.455 41.589 42.059 -0.025 0.000 0.896 59 L HN 0.218 nan 8.230 nan 0.000 0.432 60 L N -2.154 119.146 121.223 0.129 0.000 2.083 60 L HA -0.231 4.110 4.340 0.002 0.000 0.209 60 L C 2.391 179.337 176.870 0.127 0.000 1.083 60 L CA 1.463 56.411 54.840 0.179 0.000 0.752 60 L CB -0.828 41.373 42.059 0.236 0.000 0.899 60 L HN 0.516 nan 8.230 nan 0.000 0.433 61 W N 0.902 122.114 121.300 -0.148 0.000 2.355 61 W HA -0.220 4.440 4.660 0.001 0.000 0.309 61 W C 2.306 178.776 176.519 -0.082 0.000 1.206 61 W CA 1.236 58.415 57.345 -0.277 0.000 1.284 61 W CB -0.465 28.885 29.460 -0.183 0.000 1.145 61 W HN -0.025 nan 8.180 nan 0.000 0.502 62 F N 0.641 120.529 119.950 -0.104 0.000 2.065 62 F HA -0.228 4.300 4.527 0.002 0.000 0.298 62 F C 2.359 178.084 175.800 -0.124 0.000 1.112 62 F CA 1.554 59.319 58.000 -0.391 0.000 1.212 62 F CB -1.602 37.095 39.000 -0.505 0.000 0.975 62 F HN -0.153 nan 8.300 nan 0.000 0.476 63 L N -0.493 120.942 121.223 0.352 0.000 2.353 63 L HA -0.199 4.142 4.340 0.002 0.000 0.220 63 L C 2.220 179.283 176.870 0.321 0.000 1.133 63 L CA 0.753 55.867 54.840 0.457 0.000 0.798 63 L CB -0.534 41.802 42.059 0.460 0.000 0.922 63 L HN 0.184 nan 8.230 nan 0.000 0.445 64 Q N -0.195 119.667 119.800 0.103 0.000 2.331 64 Q HA 0.068 4.409 4.340 0.002 0.000 0.203 64 Q C 1.611 177.556 176.000 -0.093 0.000 0.944 64 Q CA 0.924 56.716 55.803 -0.019 0.000 0.892 64 Q CB 0.267 28.947 28.738 -0.096 0.000 0.983 64 Q HN 0.533 nan 8.270 nan 0.000 0.482 65 G N 1.836 110.568 108.800 -0.115 0.000 2.132 65 G HA2 -0.208 3.753 3.960 0.002 0.000 0.228 65 G HA3 -0.208 3.753 3.960 0.002 0.000 0.228 65 G C -0.428 174.321 174.900 -0.252 0.000 1.000 65 G CA 0.260 45.270 45.100 -0.149 0.000 0.693 65 G HN 0.302 nan 8.290 nan 0.000 0.515 66 D N 0.197 120.356 120.400 -0.402 0.000 2.210 66 D HA 0.637 5.278 4.640 0.002 0.000 0.249 66 D C 1.463 177.335 176.300 -0.714 0.000 1.062 66 D CA 0.502 54.248 54.000 -0.423 0.000 0.891 66 D CB 1.157 41.786 40.800 -0.284 0.000 1.186 66 D HN 0.320 nan 8.370 nan 0.000 0.432 67 T N -0.076 114.285 114.554 -0.321 0.000 3.209 67 T HA 0.200 4.551 4.350 0.002 0.000 0.295 67 T C 0.270 175.038 174.700 0.115 0.000 0.977 67 T CA -0.720 61.226 62.100 -0.256 0.000 0.922 67 T CB -0.200 68.527 68.868 -0.234 0.000 1.152 67 T HN 0.267 nan 8.240 nan 0.000 0.527 68 N N 1.784 120.645 118.700 0.270 0.000 2.362 68 N HA 0.322 5.063 4.740 0.002 0.000 0.298 68 N C 1.054 176.754 175.510 0.317 0.000 1.048 68 N CA -0.610 52.586 53.050 0.242 0.000 0.858 68 N CB 1.956 40.528 38.487 0.141 0.000 1.218 68 N HN 0.409 nan 8.380 nan 0.000 0.488 69 I N 0.836 121.448 120.570 0.070 0.000 3.334 69 I HA 0.067 4.239 4.170 0.002 0.000 0.282 69 I C 1.680 177.597 176.117 -0.334 0.000 1.313 69 I CA 0.295 61.451 61.300 -0.239 0.000 1.396 69 I CB -0.173 37.606 38.000 -0.368 0.000 1.054 69 I HN 0.374 nan 8.210 nan 0.000 0.495 70 A N 2.007 124.773 122.820 -0.090 0.000 1.892 70 A HA -0.309 4.012 4.320 0.002 0.000 0.218 70 A C 2.318 179.896 177.584 -0.009 0.000 1.188 70 A CA 2.199 54.224 52.037 -0.020 0.000 0.631 70 A CB -1.281 17.762 19.000 0.071 0.000 0.822 70 A HN 0.697 nan 8.150 nan 0.000 0.447 71 Y N 0.538 120.805 120.300 -0.055 0.000 2.165 71 Y HA -0.196 4.355 4.550 0.002 0.000 0.286 71 Y C 1.940 177.726 175.900 -0.189 0.000 1.155 71 Y CA 2.019 60.087 58.100 -0.053 0.000 1.164 71 Y CB -0.323 38.187 38.460 0.084 0.000 0.978 71 Y HN 0.224 nan 8.280 nan 0.000 0.513 72 L N -0.873 120.121 121.223 -0.381 0.000 2.141 72 L HA -0.232 4.110 4.340 0.002 0.000 0.209 72 L C 2.374 179.062 176.870 -0.303 0.000 1.094 72 L CA 1.115 55.666 54.840 -0.482 0.000 0.763 72 L CB -0.711 41.024 42.059 -0.539 0.000 0.908 72 L HN 0.302 nan 8.230 nan 0.000 0.437 73 H N 0.254 119.171 119.070 -0.254 0.000 2.357 73 H HA -0.110 4.447 4.556 0.001 0.000 0.301 73 H C 2.077 177.266 175.328 -0.231 0.000 1.082 73 H CA 1.050 56.984 56.048 -0.189 0.000 1.342 73 H CB -0.111 29.586 29.762 -0.109 0.000 1.389 73 H HN 0.360 nan 8.280 nan 0.000 0.511 74 E N 0.174 120.295 120.200 -0.131 0.000 2.331 74 E HA -0.152 4.200 4.350 0.002 0.000 0.199 74 E C 0.486 176.900 176.600 -0.310 0.000 1.008 74 E CA 1.044 57.328 56.400 -0.193 0.000 0.843 74 E CB -0.071 29.514 29.700 -0.191 0.000 0.761 74 E HN 0.513 nan 8.360 nan 0.000 0.507 75 N N 0.239 118.660 118.700 -0.466 0.000 2.235 75 N HA 0.096 4.838 4.740 0.002 0.000 0.231 75 N C -0.856 174.401 175.510 -0.422 0.000 1.177 75 N CA -0.140 52.551 53.050 -0.598 0.000 0.874 75 N CB 0.728 38.481 38.487 -1.224 0.000 1.097 75 N HN -0.015 nan 8.380 nan 0.000 0.518 76 N N -0.050 118.504 118.700 -0.244 0.000 2.754 76 N HA -0.142 4.599 4.740 0.002 0.000 0.248 76 N C -1.216 174.250 175.510 -0.073 0.000 1.093 76 N CA 0.515 53.487 53.050 -0.130 0.000 0.699 76 N CB -1.145 37.279 38.487 -0.105 0.000 1.016 76 N HN 0.030 nan 8.380 nan 0.000 0.552 77 V N 1.079 120.942 119.914 -0.085 0.000 2.384 77 V HA 0.366 4.488 4.120 0.002 0.000 0.287 77 V C 1.216 177.338 176.094 0.047 0.000 1.020 77 V CA -0.012 62.277 62.300 -0.018 0.000 0.850 77 V CB 1.696 33.477 31.823 -0.071 0.000 0.987 77 V HN 0.383 nan 8.190 nan 0.000 0.436 78 T N 0.698 115.298 114.554 0.077 0.000 3.228 78 T HA 0.200 4.551 4.350 0.002 0.000 0.278 78 T C 1.234 175.986 174.700 0.086 0.000 1.014 78 T CA 0.076 62.243 62.100 0.111 0.000 0.904 78 T CB -0.362 68.550 68.868 0.074 0.000 1.110 78 T HN 0.606 nan 8.240 nan 0.000 0.541 79 I N -3.755 116.848 120.570 0.055 0.000 2.756 79 I HA 0.243 4.415 4.170 0.002 0.000 0.262 79 I C 1.266 177.356 176.117 -0.045 0.000 1.225 79 I CA 0.549 61.821 61.300 -0.047 0.000 1.472 79 I CB -0.365 37.529 38.000 -0.178 0.000 1.094 79 I HN 0.219 nan 8.210 nan 0.000 0.454 80 W N 1.339 122.717 121.300 0.131 0.000 3.005 80 W HA 0.214 4.875 4.660 0.002 0.000 0.374 80 W C 1.413 178.096 176.519 0.272 0.000 1.076 80 W CA -0.453 57.063 57.345 0.286 0.000 1.794 80 W CB 0.205 29.737 29.460 0.120 0.000 1.113 80 W HN 0.022 nan 8.180 nan 0.000 0.584 81 D N 0.816 121.397 120.400 0.302 0.000 2.133 81 D HA -0.222 4.420 4.640 0.002 0.000 0.195 81 D C 1.592 177.932 176.300 0.066 0.000 0.997 81 D CA 1.577 55.688 54.000 0.184 0.000 0.840 81 D CB -0.151 40.727 40.800 0.130 0.000 0.947 81 D HN 0.138 nan 8.370 nan 0.000 0.452 82 E N -0.795 119.305 120.200 -0.166 0.000 2.209 82 E HA -0.131 4.221 4.350 0.002 0.000 0.196 82 E C 1.524 177.826 176.600 -0.497 0.000 0.993 82 E CA 0.752 56.827 56.400 -0.542 0.000 0.819 82 E CB -0.063 28.916 29.700 -1.200 0.000 0.745 82 E HN 0.504 nan 8.360 nan 0.000 0.477 83 W N -0.256 121.152 121.300 0.180 0.000 3.013 83 W HA 0.450 5.111 4.660 0.002 0.000 0.280 83 W C 0.494 177.125 176.519 0.186 0.000 1.249 83 W CA -0.165 57.304 57.345 0.207 0.000 1.577 83 W CB -0.073 29.584 29.460 0.329 0.000 1.057 83 W HN -0.086 nan 8.180 nan 0.000 0.613 84 A N 2.512 125.546 122.820 0.357 0.000 2.425 84 A HA 0.202 4.523 4.320 0.002 0.000 0.249 84 A C 0.388 178.060 177.584 0.147 0.000 1.084 84 A CA -0.042 52.137 52.037 0.236 0.000 0.781 84 A CB 0.150 19.269 19.000 0.198 0.000 1.019 84 A HN 0.174 nan 8.150 nan 0.000 0.490 85 D N 1.084 121.554 120.400 0.117 0.000 2.376 85 D HA 0.065 4.706 4.640 0.002 0.000 0.268 85 D C 0.687 177.028 176.300 0.068 0.000 1.252 85 D CA 0.046 54.095 54.000 0.081 0.000 1.041 85 D CB -0.059 40.780 40.800 0.066 0.000 1.109 85 D HN 0.593 nan 8.370 nan 0.000 0.552 86 E N -0.997 119.234 120.200 0.051 0.000 2.209 86 E HA -0.186 4.165 4.350 0.002 0.000 0.196 86 E C 1.186 177.817 176.600 0.050 0.000 0.993 86 E CA 1.268 57.696 56.400 0.046 0.000 0.819 86 E CB -0.444 29.276 29.700 0.033 0.000 0.745 86 E HN 0.468 nan 8.360 nan 0.000 0.477 87 N N -0.773 117.957 118.700 0.050 0.000 2.336 87 N HA 0.084 4.825 4.740 0.002 0.000 0.189 87 N C 0.753 176.298 175.510 0.058 0.000 1.113 87 N CA 0.264 53.343 53.050 0.049 0.000 0.858 87 N CB 1.048 39.559 38.487 0.039 0.000 0.970 87 N HN 0.209 nan 8.380 nan 0.000 0.471 88 G N 0.808 109.649 108.800 0.068 0.000 2.143 88 G HA2 -0.219 3.742 3.960 0.002 0.000 0.249 88 G HA3 -0.219 3.742 3.960 0.002 0.000 0.249 88 G C -0.693 174.255 174.900 0.080 0.000 0.981 88 G CA -0.227 44.913 45.100 0.067 0.000 0.665 88 G HN 0.260 nan 8.290 nan 0.000 0.528 89 D N -0.352 120.093 120.400 0.076 0.000 2.264 89 D HA 0.554 5.195 4.640 0.002 0.000 0.249 89 D C 1.404 177.754 176.300 0.082 0.000 1.070 89 D CA -0.223 53.817 54.000 0.066 0.000 0.912 89 D CB 1.448 42.270 40.800 0.038 0.000 1.193 89 D HN 0.151 nan 8.370 nan 0.000 0.427 90 L N 0.697 121.954 121.223 0.057 0.000 2.858 90 L HA 0.286 4.627 4.340 0.002 0.000 0.251 90 L C 1.126 177.987 176.870 -0.016 0.000 1.149 90 L CA -0.037 54.836 54.840 0.055 0.000 0.955 90 L CB 0.287 42.354 42.059 0.013 0.000 1.289 90 L HN 0.645 nan 8.230 nan 0.000 0.542 91 G N 1.410 110.185 108.800 -0.042 0.000 2.685 91 G HA2 -0.162 3.800 3.960 0.002 0.000 0.387 91 G HA3 -0.162 3.800 3.960 0.002 0.000 0.387 91 G C -2.640 172.177 174.900 -0.139 0.000 1.324 91 G CA -0.652 44.400 45.100 -0.080 0.000 0.878 91 G HN -0.043 nan 8.290 nan 0.000 0.527 92 P HA 0.325 nan 4.420 nan 0.000 0.235 92 P C 0.875 178.013 177.300 -0.269 0.000 1.765 92 P CA 0.616 63.594 63.100 -0.202 0.000 1.034 92 P CB -0.350 31.235 31.700 -0.192 0.000 1.984 93 V N -0.971 118.757 119.914 -0.311 0.000 3.556 93 V HA 0.165 4.286 4.120 0.002 0.000 0.292 93 V C 1.493 177.312 176.094 -0.460 0.000 1.030 93 V CA -0.437 61.600 62.300 -0.439 0.000 1.009 93 V CB -0.688 30.853 31.823 -0.470 0.000 1.242 93 V HN 0.126 nan 8.190 nan 0.000 0.431 94 Y N 1.685 121.710 120.300 -0.458 0.000 2.120 94 Y HA -0.379 4.173 4.550 0.002 0.000 0.200 94 Y C 2.679 177.993 175.900 -0.976 0.000 1.255 94 Y CA 3.086 60.698 58.100 -0.815 0.000 0.923 94 Y CB -1.963 35.684 38.460 -1.355 0.000 0.722 94 Y HN 0.801 nan 8.280 nan 0.000 0.561 95 G N -0.992 107.387 108.800 -0.702 0.000 2.469 95 G HA2 -0.307 3.654 3.960 0.002 0.000 0.220 95 G HA3 -0.307 3.654 3.960 0.002 0.000 0.220 95 G C 1.746 176.520 174.900 -0.211 0.000 1.136 95 G CA 1.326 46.135 45.100 -0.484 0.000 0.759 95 G HN 0.249 nan 8.290 nan 0.000 0.562 96 K N -0.007 120.257 120.400 -0.226 0.000 2.025 96 K HA -0.053 4.268 4.320 0.002 0.000 0.207 96 K C 2.672 179.280 176.600 0.014 0.000 1.049 96 K CA 1.062 57.279 56.287 -0.117 0.000 0.933 96 K CB -0.227 32.176 32.500 -0.161 0.000 0.714 96 K HN 0.236 nan 8.250 nan 0.000 0.438 97 Q N -0.869 118.950 119.800 0.033 0.000 2.167 97 Q HA -0.149 4.193 4.340 0.002 0.000 0.202 97 Q C 2.040 178.329 176.000 0.481 0.000 0.970 97 Q CA 1.023 56.964 55.803 0.231 0.000 0.855 97 Q CB -0.347 28.522 28.738 0.219 0.000 0.911 97 Q HN 0.350 nan 8.270 nan 0.000 0.438 98 W N 1.316 122.706 121.300 0.150 0.000 2.379 98 W HA -0.071 4.592 4.660 0.003 0.000 0.307 98 W C 2.078 178.689 176.519 0.154 0.000 1.200 98 W CA 0.692 58.141 57.345 0.173 0.000 1.297 98 W CB -0.311 29.257 29.460 0.180 0.000 1.140 98 W HN 0.115 nan 8.180 nan 0.000 0.507 99 R N -0.759 119.954 120.500 0.355 0.000 2.254 99 R HA 0.317 4.659 4.340 0.002 0.000 0.195 99 R C 0.343 176.733 176.300 0.151 0.000 0.957 99 R CA 0.849 57.074 56.100 0.208 0.000 1.024 99 R CB -0.287 30.073 30.300 0.099 0.000 0.952 99 R HN 0.026 nan 8.270 nan 0.000 0.484 100 A N 0.334 123.264 122.820 0.184 0.000 3.464 100 A HA 0.109 4.430 4.320 0.002 0.000 0.243 100 A C -1.204 176.574 177.584 0.323 0.000 1.100 100 A CA -0.702 51.458 52.037 0.205 0.000 0.957 100 A CB -0.162 18.863 19.000 0.041 0.000 1.340 100 A HN 0.301 nan 8.150 nan 0.000 0.645 101 W N 4.123 125.504 121.300 0.135 0.000 2.381 101 W HA 0.284 4.946 4.660 0.004 0.000 0.321 101 W C -2.858 173.708 176.519 0.078 0.000 1.407 101 W CA -1.478 55.925 57.345 0.096 0.000 1.274 101 W CB 0.801 30.300 29.460 0.066 0.000 1.310 101 W HN 0.353 nan 8.180 nan 0.000 0.551 102 P HA 0.059 nan 4.420 nan 0.000 0.287 102 P C -0.032 177.268 177.300 0.000 0.000 1.281 102 P CA 0.154 63.187 63.100 -0.112 0.000 0.781 102 P CB 1.228 32.861 31.700 -0.111 0.000 0.903 103 T N 0.866 115.405 114.554 -0.025 0.000 2.902 103 T HA 0.366 4.717 4.350 0.002 0.000 0.280 103 T C -1.180 173.509 174.700 -0.018 0.000 0.992 103 T CA -1.868 60.272 62.100 0.067 0.000 1.015 103 T CB 0.510 69.405 68.868 0.045 0.000 1.044 103 T HN 0.227 nan 8.240 nan 0.000 0.520 104 P HA -0.033 nan 4.420 nan 0.000 0.220 104 P C 0.258 177.549 177.300 -0.016 0.000 1.148 104 P CA 0.968 64.067 63.100 -0.002 0.000 0.803 104 P CB -0.250 31.461 31.700 0.019 0.000 0.782 105 D N -1.002 119.389 120.400 -0.015 0.000 2.881 105 D HA 0.299 4.940 4.640 0.002 0.000 0.240 105 D C 1.299 177.581 176.300 -0.029 0.000 1.249 105 D CA -0.191 53.799 54.000 -0.016 0.000 0.839 105 D CB -0.955 39.842 40.800 -0.006 0.000 1.042 105 D HN 0.195 nan 8.370 nan 0.000 0.475 106 G N 0.155 108.922 108.800 -0.055 0.000 2.196 106 G HA2 -0.389 3.572 3.960 0.002 0.000 0.268 106 G HA3 -0.389 3.572 3.960 0.002 0.000 0.268 106 G C 0.525 175.365 174.900 -0.100 0.000 0.975 106 G CA 0.260 45.322 45.100 -0.064 0.000 0.648 106 G HN 0.507 nan 8.290 nan 0.000 0.538 107 R N -0.429 119.997 120.500 -0.122 0.000 2.549 107 R HA 0.697 5.038 4.340 0.002 0.000 0.259 107 R C -0.308 175.816 176.300 -0.292 0.000 1.095 107 R CA -0.663 55.382 56.100 -0.092 0.000 1.148 107 R CB 0.642 30.933 30.300 -0.015 0.000 1.181 107 R HN 0.380 nan 8.270 nan 0.000 0.571 108 H N 0.474 119.583 119.070 0.066 0.000 2.782 108 H HA 0.341 4.899 4.556 0.002 0.000 0.347 108 H C -0.720 174.664 175.328 0.092 0.000 1.038 108 H CA -0.495 55.608 56.048 0.090 0.000 1.255 108 H CB 1.615 31.412 29.762 0.059 0.000 1.623 108 H HN 0.301 nan 8.280 nan 0.000 0.525 109 I N 2.489 123.196 120.570 0.229 0.000 2.339 109 I HA 0.013 4.185 4.170 0.002 0.000 0.290 109 I C 0.207 176.422 176.117 0.164 0.000 0.994 109 I CA -0.570 60.818 61.300 0.146 0.000 1.191 109 I CB 1.396 39.431 38.000 0.059 0.000 1.343 109 I HN 0.431 nan 8.210 nan 0.000 0.458 110 D N 6.380 126.852 120.400 0.120 0.000 2.441 110 D HA 0.108 4.749 4.640 0.002 0.000 0.221 110 D C 0.872 177.235 176.300 0.105 0.000 1.156 110 D CA 0.012 54.089 54.000 0.128 0.000 0.896 110 D CB 0.917 41.779 40.800 0.104 0.000 1.028 110 D HN 0.485 nan 8.370 nan 0.000 0.509 111 Q N 2.717 122.580 119.800 0.104 0.000 2.167 111 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 111 Q C 1.599 177.603 176.000 0.008 0.000 0.970 111 Q CA 0.640 56.450 55.803 0.011 0.000 0.855 111 Q CB 0.482 29.193 28.738 -0.044 0.000 0.911 111 Q HN 0.590 nan 8.270 nan 0.000 0.438 112 I N 0.491 121.125 120.570 0.106 0.000 2.202 112 I HA -0.196 3.975 4.170 0.002 0.000 0.242 112 I C 2.157 178.332 176.117 0.098 0.000 1.091 112 I CA 1.461 62.830 61.300 0.116 0.000 1.368 112 I CB -1.352 36.827 38.000 0.299 0.000 1.058 112 I HN 0.172 nan 8.210 nan 0.000 0.410 113 T N 0.812 115.479 114.554 0.189 0.000 2.708 113 T HA -0.171 4.181 4.350 0.002 0.000 0.266 113 T C 1.942 176.671 174.700 0.049 0.000 1.037 113 T CA 2.378 64.569 62.100 0.150 0.000 1.146 113 T CB -0.496 68.487 68.868 0.191 0.000 0.865 113 T HN 0.576 nan 8.240 nan 0.000 0.435 114 T N 0.636 115.208 114.554 0.030 0.000 2.788 114 T HA -0.082 4.270 4.350 0.002 0.000 0.268 114 T C 2.014 176.692 174.700 -0.037 0.000 1.044 114 T CA 1.083 63.178 62.100 -0.008 0.000 1.139 114 T CB -0.897 67.957 68.868 -0.024 0.000 0.867 114 T HN 0.185 nan 8.240 nan 0.000 0.454 115 V N 1.440 121.322 119.914 -0.054 0.000 2.343 115 V HA -0.039 4.082 4.120 0.002 0.000 0.247 115 V C 2.814 178.832 176.094 -0.126 0.000 1.051 115 V CA 1.526 63.772 62.300 -0.090 0.000 1.036 115 V CB -0.680 31.078 31.823 -0.108 0.000 0.654 115 V HN 0.483 nan 8.190 nan 0.000 0.451 116 L N -0.158 120.996 121.223 -0.114 0.000 2.046 116 L HA -0.233 4.108 4.340 0.002 0.000 0.208 116 L C 2.277 179.101 176.870 -0.077 0.000 1.077 116 L CA 2.022 56.792 54.840 -0.118 0.000 0.747 116 L CB -0.743 41.261 42.059 -0.091 0.000 0.896 116 L HN 0.471 nan 8.230 nan 0.000 0.432 117 N N -0.817 117.855 118.700 -0.046 0.000 2.120 117 N HA -0.211 4.531 4.740 0.002 0.000 0.188 117 N C 1.819 177.304 175.510 -0.041 0.000 1.024 117 N CA 0.941 53.971 53.050 -0.032 0.000 0.852 117 N CB 0.029 38.506 38.487 -0.016 0.000 1.003 117 N HN 0.442 nan 8.380 nan 0.000 0.424 118 Q N 0.542 120.313 119.800 -0.049 0.000 2.119 118 Q HA -0.060 4.281 4.340 0.002 0.000 0.201 118 Q C 2.026 177.993 176.000 -0.054 0.000 0.972 118 Q CA 0.829 56.605 55.803 -0.045 0.000 0.847 118 Q CB -0.018 28.695 28.738 -0.040 0.000 0.903 118 Q HN 0.433 nan 8.270 nan 0.000 0.433 119 L N 0.398 121.574 121.223 -0.079 0.000 2.217 119 L HA -0.147 4.194 4.340 0.002 0.000 0.211 119 L C 2.103 178.932 176.870 -0.069 0.000 1.107 119 L CA 1.084 55.871 54.840 -0.087 0.000 0.783 119 L CB -0.125 41.849 42.059 -0.141 0.000 0.919 119 L HN 0.129 nan 8.230 nan 0.000 0.442 120 K N -0.496 119.867 120.400 -0.061 0.000 2.166 120 K HA 0.015 4.336 4.320 0.002 0.000 0.201 120 K C 1.449 178.027 176.600 -0.037 0.000 1.052 120 K CA 0.823 57.083 56.287 -0.046 0.000 0.969 120 K CB 0.116 32.592 32.500 -0.040 0.000 0.761 120 K HN 0.189 nan 8.250 nan 0.000 0.459 121 N N 0.198 118.877 118.700 -0.035 0.000 2.414 121 N HA -0.047 4.695 4.740 0.002 0.000 0.177 121 N C -0.476 175.016 175.510 -0.029 0.000 1.062 121 N CA 0.663 53.696 53.050 -0.028 0.000 0.890 121 N CB 0.682 39.156 38.487 -0.023 0.000 1.070 121 N HN -0.003 nan 8.380 nan 0.000 0.454 122 D N -0.489 119.891 120.400 -0.033 0.000 2.968 122 D HA 0.160 4.802 4.640 0.002 0.000 0.301 122 D C -2.097 174.180 176.300 -0.039 0.000 1.226 122 D CA -1.519 52.462 54.000 -0.032 0.000 0.746 122 D CB 0.909 41.694 40.800 -0.026 0.000 1.278 122 D HN -0.016 nan 8.370 nan 0.000 0.544 123 P HA -0.061 nan 4.420 nan 0.000 0.222 123 P C 0.450 177.701 177.300 -0.082 0.000 1.147 123 P CA 0.689 63.751 63.100 -0.064 0.000 0.790 123 P CB 0.562 32.218 31.700 -0.073 0.000 0.780 124 D N -0.361 119.996 120.400 -0.071 0.000 2.349 124 D HA 0.007 4.648 4.640 0.002 0.000 0.224 124 D C 0.859 177.137 176.300 -0.036 0.000 1.029 124 D CA 0.371 54.326 54.000 -0.075 0.000 0.879 124 D CB -0.073 40.693 40.800 -0.057 0.000 0.906 124 D HN 0.139 nan 8.370 nan 0.000 0.528 125 S N 0.237 115.924 115.700 -0.022 0.000 2.568 125 S HA 0.073 4.545 4.470 0.002 0.000 0.282 125 S C 1.015 175.632 174.600 0.029 0.000 1.338 125 S CA -0.160 58.040 58.200 -0.000 0.000 1.045 125 S CB 0.711 63.908 63.200 -0.006 0.000 0.873 125 S HN 0.082 nan 8.310 nan 0.000 0.516 126 R N 2.311 122.833 120.500 0.036 0.000 2.552 126 R HA 0.255 4.596 4.340 0.002 0.000 0.314 126 R C 0.540 176.866 176.300 0.044 0.000 1.041 126 R CA -0.014 56.124 56.100 0.063 0.000 1.076 126 R CB 0.281 30.616 30.300 0.059 0.000 1.290 126 R HN 0.532 nan 8.270 nan 0.000 0.563 127 R N 0.411 120.925 120.500 0.023 0.000 2.629 127 R HA 0.284 4.626 4.340 0.002 0.000 0.408 127 R C -0.204 176.083 176.300 -0.021 0.000 1.057 127 R CA -0.165 55.933 56.100 -0.002 0.000 1.119 127 R CB 0.675 30.965 30.300 -0.017 0.000 1.403 127 R HN 0.064 nan 8.270 nan 0.000 0.576 128 I N 2.448 123.028 120.570 0.016 0.000 2.352 128 I HA 0.145 4.317 4.170 0.002 0.000 0.303 128 I C -0.181 175.934 176.117 -0.004 0.000 1.194 128 I CA 0.527 61.849 61.300 0.036 0.000 1.518 128 I CB -0.138 37.936 38.000 0.123 0.000 1.489 128 I HN 0.035 nan 8.210 nan 0.000 0.702 129 I N 4.845 125.327 120.570 -0.147 0.000 2.689 129 I HA 0.485 4.657 4.170 0.002 0.000 0.299 129 I C -0.617 175.180 176.117 -0.533 0.000 1.059 129 I CA -0.956 60.115 61.300 -0.382 0.000 1.055 129 I CB 2.736 40.486 38.000 -0.418 0.000 1.243 129 I HN -0.050 nan 8.210 nan 0.000 0.425 130 V N 3.588 122.958 119.914 -0.906 0.000 2.531 130 V HA 0.465 4.586 4.120 0.002 0.000 0.301 130 V C -0.425 175.144 176.094 -0.876 0.000 1.034 130 V CA -0.445 61.284 62.300 -0.952 0.000 0.865 130 V CB 1.864 32.770 31.823 -1.530 0.000 0.995 130 V HN 0.759 nan 8.190 nan 0.000 0.424 131 S N 3.102 118.575 115.700 -0.378 0.000 2.521 131 S HA 0.752 5.223 4.470 0.002 0.000 0.295 131 S C 0.524 175.410 174.600 0.476 0.000 1.098 131 S CA 0.251 58.466 58.200 0.025 0.000 0.999 131 S CB 1.962 65.231 63.200 0.114 0.000 1.034 131 S HN 1.002 nan 8.310 nan 0.000 0.483 132 A N 4.168 127.358 122.820 0.617 0.000 2.390 132 A HA 0.263 4.585 4.320 0.002 0.000 0.232 132 A C 0.524 178.363 177.584 0.424 0.000 1.233 132 A CA -0.434 51.945 52.037 0.571 0.000 0.907 132 A CB -0.004 19.349 19.000 0.589 0.000 0.967 132 A HN 0.858 nan 8.150 nan 0.000 0.512 133 W N 2.256 123.801 121.300 0.408 0.000 1.664 133 W HA 0.217 4.880 4.660 0.004 0.000 0.428 133 W C -0.315 176.373 176.519 0.282 0.000 0.726 133 W CA -0.518 56.999 57.345 0.287 0.000 1.774 133 W CB -0.491 29.148 29.460 0.297 0.000 1.801 133 W HN 0.421 nan 8.180 nan 0.000 0.243 134 N N 2.318 120.867 118.700 -0.252 0.000 2.482 134 N HA 0.061 4.802 4.740 0.002 0.000 0.242 134 N C 1.096 176.332 175.510 -0.457 0.000 1.100 134 N CA -0.281 52.417 53.050 -0.586 0.000 0.946 134 N CB 0.905 38.645 38.487 -1.245 0.000 1.227 134 N HN 0.014 nan 8.380 nan 0.000 0.508 135 V N 3.397 123.190 119.914 -0.202 0.000 2.317 135 V HA -0.263 3.858 4.120 0.002 0.000 0.251 135 V C 2.352 178.341 176.094 -0.174 0.000 1.065 135 V CA 2.339 64.546 62.300 -0.156 0.000 1.049 135 V CB -0.840 31.036 31.823 0.089 0.000 0.651 135 V HN 0.861 nan 8.190 nan 0.000 0.450 136 G N -1.152 107.554 108.800 -0.156 0.000 2.498 136 G HA2 -0.173 3.789 3.960 0.002 0.000 0.219 136 G HA3 -0.173 3.789 3.960 0.002 0.000 0.219 136 G C 1.246 176.027 174.900 -0.197 0.000 1.119 136 G CA 0.722 45.735 45.100 -0.146 0.000 0.766 136 G HN 0.631 nan 8.290 nan 0.000 0.552 137 E N -0.620 119.408 120.200 -0.287 0.000 2.583 137 E HA 0.243 4.594 4.350 0.002 0.000 0.213 137 E C 1.950 178.381 176.600 -0.281 0.000 0.989 137 E CA -0.364 55.873 56.400 -0.272 0.000 0.991 137 E CB 0.346 29.857 29.700 -0.316 0.000 1.040 137 E HN 0.310 nan 8.360 nan 0.000 0.481 138 L N 2.151 123.176 121.223 -0.330 0.000 2.081 138 L HA -0.234 4.107 4.340 0.002 0.000 0.212 138 L C 2.271 179.014 176.870 -0.211 0.000 1.080 138 L CA 1.640 56.269 54.840 -0.352 0.000 0.754 138 L CB -0.566 41.238 42.059 -0.425 0.000 0.893 138 L HN 0.273 nan 8.230 nan 0.000 0.433 139 D N -0.120 120.188 120.400 -0.153 0.000 2.310 139 D HA -0.207 4.434 4.640 0.002 0.000 0.212 139 D C 1.483 177.734 176.300 -0.082 0.000 0.965 139 D CA 0.926 54.870 54.000 -0.092 0.000 0.879 139 D CB -0.119 40.640 40.800 -0.068 0.000 0.921 139 D HN 0.405 nan 8.370 nan 0.000 0.510 140 K N -0.450 119.884 120.400 -0.111 0.000 2.374 140 K HA 0.202 4.523 4.320 0.002 0.000 0.196 140 K C 0.730 177.273 176.600 -0.094 0.000 1.023 140 K CA -0.140 56.092 56.287 -0.091 0.000 1.103 140 K CB 0.514 32.953 32.500 -0.103 0.000 0.848 140 K HN 0.176 nan 8.250 nan 0.000 0.528 141 M N 0.150 119.676 119.600 -0.122 0.000 2.249 141 M HA 0.165 4.646 4.480 0.002 0.000 0.351 141 M C 1.150 177.424 176.300 -0.043 0.000 1.180 141 M CA -0.254 54.972 55.300 -0.123 0.000 1.127 141 M CB 1.505 33.982 32.600 -0.205 0.000 1.546 141 M HN 0.016 nan 8.290 nan 0.000 0.461 142 A N 3.080 125.905 122.820 0.008 0.000 2.070 142 A HA 0.113 4.434 4.320 0.002 0.000 0.220 142 A C 0.374 178.033 177.584 0.125 0.000 1.159 142 A CA 1.285 53.394 52.037 0.120 0.000 0.656 142 A CB 0.032 19.167 19.000 0.225 0.000 0.800 142 A HN 0.622 nan 8.150 nan 0.000 0.453 143 L N -2.871 118.370 121.223 0.029 0.000 2.591 143 L HA 0.593 4.934 4.340 0.002 0.000 0.257 143 L C -0.378 176.453 176.870 -0.064 0.000 0.935 143 L CA -0.072 54.772 54.840 0.006 0.000 0.873 143 L CB 1.297 43.323 42.059 -0.054 0.000 1.397 143 L HN 0.167 nan 8.230 nan 0.000 0.414 144 A N 4.572 127.376 122.820 -0.027 0.000 2.425 144 A HA 0.664 4.986 4.320 0.002 0.000 0.249 144 A C -2.371 175.228 177.584 0.025 0.000 1.084 144 A CA -0.987 51.010 52.037 -0.067 0.000 0.781 144 A CB -0.623 18.410 19.000 0.055 0.000 1.019 144 A HN 0.555 nan 8.150 nan 0.000 0.490 145 P HA 0.057 nan 4.420 nan 0.000 0.261 145 P C 0.250 177.766 177.300 0.360 0.000 1.173 145 P CA -0.114 62.992 63.100 0.011 0.000 0.760 145 P CB 0.379 32.129 31.700 0.084 0.000 0.783 146 C N 1.500 121.041 119.300 0.403 0.000 2.564 146 C HA -0.004 4.458 4.460 0.002 0.000 0.281 146 C C 1.097 176.359 174.990 0.454 0.000 1.314 146 C CA 0.368 59.637 59.018 0.419 0.000 1.706 146 C CB -1.687 26.319 27.740 0.443 0.000 2.109 146 C HN 0.679 nan 8.230 nan 0.000 0.502 147 H N -0.308 119.086 119.070 0.541 0.000 2.908 147 H HA 0.618 5.175 4.556 0.002 0.000 0.269 147 H C 0.482 176.200 175.328 0.650 0.000 1.303 147 H CA 0.185 56.509 56.048 0.460 0.000 1.341 147 H CB 0.364 30.374 29.762 0.414 0.000 1.519 147 H HN 0.245 nan 8.280 nan 0.000 0.505 148 A N 3.485 126.662 122.820 0.595 0.000 2.169 148 A HA 0.202 4.523 4.320 0.002 0.000 0.210 148 A C -0.124 177.910 177.584 0.750 0.000 1.168 148 A CA 0.092 52.535 52.037 0.678 0.000 0.813 148 A CB 0.144 19.546 19.000 0.670 0.000 0.861 148 A HN 0.605 nan 8.150 nan 0.000 0.481 149 F N 0.316 120.555 119.950 0.482 0.000 2.605 149 F HA 0.542 5.070 4.527 0.002 0.000 0.320 149 F C -1.650 174.373 175.800 0.371 0.000 1.159 149 F CA -1.635 56.573 58.000 0.347 0.000 0.999 149 F CB 1.470 40.585 39.000 0.191 0.000 1.258 149 F HN 0.155 nan 8.300 nan 0.000 0.464 150 F N 3.026 122.858 119.950 -0.197 0.000 2.613 150 F HA 0.703 5.232 4.527 0.002 0.000 0.310 150 F C -1.496 174.083 175.800 -0.368 0.000 1.085 150 F CA -0.999 56.885 58.000 -0.193 0.000 0.945 150 F CB 1.716 40.628 39.000 -0.147 0.000 1.298 150 F HN 0.549 nan 8.300 nan 0.000 0.455 151 Q N 2.153 121.859 119.800 -0.157 0.000 2.347 151 Q HA 0.574 4.915 4.340 0.002 0.000 0.271 151 Q C -2.098 173.768 176.000 -0.223 0.000 1.064 151 Q CA -0.642 55.044 55.803 -0.196 0.000 0.800 151 Q CB 2.124 30.844 28.738 -0.030 0.000 1.304 151 Q HN 0.711 nan 8.270 nan 0.000 0.438 152 F N 2.076 122.087 119.950 0.101 0.000 2.408 152 F HA 0.547 5.076 4.527 0.002 0.000 0.325 152 F C -0.531 175.387 175.800 0.197 0.000 1.082 152 F CA -0.346 57.743 58.000 0.149 0.000 1.032 152 F CB 1.119 40.176 39.000 0.096 0.000 1.259 152 F HN 0.521 nan 8.300 nan 0.000 0.503 153 Y N 0.396 120.842 120.300 0.243 0.000 2.519 153 Y HA 0.658 5.209 4.550 0.002 0.000 0.336 153 Y C -1.972 173.998 175.900 0.116 0.000 1.089 153 Y CA -1.084 57.095 58.100 0.131 0.000 1.025 153 Y CB 1.510 40.020 38.460 0.083 0.000 1.318 153 Y HN 0.340 nan 8.280 nan 0.000 0.452 154 V N 4.370 124.038 119.914 -0.411 0.000 2.656 154 V HA 0.980 5.101 4.120 0.002 0.000 0.307 154 V C -0.827 174.959 176.094 -0.513 0.000 1.051 154 V CA -0.250 61.873 62.300 -0.296 0.000 0.893 154 V CB 1.349 33.076 31.823 -0.160 0.000 0.999 154 V HN 1.005 nan 8.190 nan 0.000 0.426 155 A N 2.558 125.236 122.820 -0.236 0.000 2.513 155 A HA 0.676 4.997 4.320 0.002 0.000 0.296 155 A C -0.471 177.096 177.584 -0.029 0.000 1.052 155 A CA -0.478 51.472 52.037 -0.145 0.000 0.714 155 A CB 1.097 20.076 19.000 -0.034 0.000 1.279 155 A HN 0.850 nan 8.150 nan 0.000 0.397 156 D N 1.459 121.844 120.400 -0.026 0.000 2.708 156 D HA -0.188 4.454 4.640 0.002 0.000 0.236 156 D C 1.137 177.435 176.300 -0.003 0.000 1.146 156 D CA 2.824 56.821 54.000 -0.004 0.000 0.662 156 D CB -1.298 39.513 40.800 0.018 0.000 1.059 156 D HN 2.273 nan 8.370 nan 0.000 0.428 157 G N -0.390 108.399 108.800 -0.019 0.000 2.168 157 G HA2 -0.372 3.590 3.960 0.002 0.000 0.257 157 G HA3 -0.372 3.590 3.960 0.002 0.000 0.257 157 G C 0.189 175.088 174.900 -0.001 0.000 0.997 157 G CA 0.932 46.023 45.100 -0.013 0.000 0.708 157 G HN 0.497 nan 8.290 nan 0.000 0.520 158 K N -0.662 119.743 120.400 0.009 0.000 2.270 158 K HA 0.626 4.948 4.320 0.002 0.000 0.255 158 K C -0.665 175.969 176.600 0.056 0.000 0.936 158 K CA -1.097 55.211 56.287 0.035 0.000 0.809 158 K CB 2.201 34.736 32.500 0.058 0.000 1.131 158 K HN 0.097 nan 8.250 nan 0.000 0.427 159 L N 2.047 123.311 121.223 0.068 0.000 2.264 159 L HA 0.345 4.687 4.340 0.002 0.000 0.289 159 L C -0.777 176.215 176.870 0.203 0.000 1.044 159 L CA 0.443 55.356 54.840 0.123 0.000 0.807 159 L CB 1.236 43.345 42.059 0.083 0.000 1.192 159 L HN 0.503 nan 8.230 nan 0.000 0.425 160 S N 3.438 119.312 115.700 0.291 0.000 2.704 160 S HA 0.761 5.233 4.470 0.002 0.000 0.305 160 S C -1.255 173.547 174.600 0.335 0.000 1.107 160 S CA -0.592 57.785 58.200 0.296 0.000 0.993 160 S CB 1.691 65.058 63.200 0.277 0.000 1.110 160 S HN 0.850 nan 8.310 nan 0.000 0.534 161 C N 1.590 121.039 119.300 0.248 0.000 2.891 161 C HA 0.646 5.107 4.460 0.002 0.000 0.342 161 C C -1.530 173.497 174.990 0.061 0.000 1.126 161 C CA -0.330 58.755 59.018 0.112 0.000 1.322 161 C CB 1.037 28.869 27.740 0.153 0.000 1.763 161 C HN 0.964 nan 8.230 nan 0.000 0.491 162 Q N 3.572 123.342 119.800 -0.050 0.000 2.340 162 Q HA 0.737 5.078 4.340 0.002 0.000 0.268 162 Q C -1.705 174.253 176.000 -0.070 0.000 1.031 162 Q CA -0.647 55.078 55.803 -0.129 0.000 0.804 162 Q CB 1.899 30.571 28.738 -0.110 0.000 1.286 162 Q HN 0.803 nan 8.270 nan 0.000 0.448 163 L N 4.009 125.124 121.223 -0.181 0.000 2.329 163 L HA 0.489 4.831 4.340 0.002 0.000 0.279 163 L C -1.986 174.778 176.870 -0.177 0.000 1.014 163 L CA -0.499 54.267 54.840 -0.122 0.000 0.814 163 L CB 1.520 43.424 42.059 -0.259 0.000 1.257 163 L HN 0.697 nan 8.230 nan 0.000 0.424 164 Y N 3.955 124.208 120.300 -0.078 0.000 2.369 164 Y HA 0.449 5.000 4.550 0.002 0.000 0.337 164 Y C -0.437 175.409 175.900 -0.090 0.000 0.961 164 Y CA -0.186 57.816 58.100 -0.162 0.000 1.186 164 Y CB 0.968 39.388 38.460 -0.067 0.000 1.139 164 Y HN 0.726 nan 8.280 nan 0.000 0.494 165 Q N 6.451 125.824 119.800 -0.711 0.000 2.398 165 Q HA 0.232 4.574 4.340 0.002 0.000 0.251 165 Q C 0.935 176.679 176.000 -0.427 0.000 0.999 165 Q CA -0.619 55.009 55.803 -0.292 0.000 0.874 165 Q CB 0.791 29.502 28.738 -0.045 0.000 1.215 165 Q HN 0.970 nan 8.270 nan 0.000 0.470 166 R N 1.231 121.658 120.500 -0.123 0.000 2.120 166 R HA 0.015 4.356 4.340 0.002 0.000 0.234 166 R C 0.440 176.799 176.300 0.098 0.000 1.123 166 R CA 0.952 57.051 56.100 -0.002 0.000 0.975 166 R CB 0.165 30.532 30.300 0.111 0.000 0.866 166 R HN 0.255 nan 8.270 nan 0.000 0.446 167 S N -0.979 114.830 115.700 0.181 0.000 2.571 167 S HA 0.505 4.976 4.470 0.002 0.000 0.284 167 S C -1.734 173.043 174.600 0.294 0.000 1.128 167 S CA -0.807 57.567 58.200 0.289 0.000 0.970 167 S CB 1.871 65.272 63.200 0.336 0.000 1.039 167 S HN 0.365 nan 8.310 nan 0.000 0.485 168 C N 4.584 124.013 119.300 0.216 0.000 2.505 168 C HA 0.537 4.999 4.460 0.002 0.000 0.342 168 C C -0.978 173.791 174.990 -0.369 0.000 1.121 168 C CA -0.698 58.377 59.018 0.095 0.000 1.306 168 C CB 0.728 28.670 27.740 0.336 0.000 1.897 168 C HN 0.945 nan 8.230 nan 0.000 0.446 169 D N 4.535 124.850 120.400 -0.142 0.000 2.422 169 D HA 0.136 4.778 4.640 0.002 0.000 0.227 169 D C 1.199 177.532 176.300 0.054 0.000 1.190 169 D CA 0.146 54.106 54.000 -0.065 0.000 0.905 169 D CB 1.265 42.257 40.800 0.320 0.000 1.034 169 D HN 0.483 nan 8.370 nan 0.000 0.507 170 V N 4.500 124.411 119.914 -0.005 0.000 2.324 170 V HA -0.252 3.869 4.120 0.002 0.000 0.250 170 V C 2.020 178.233 176.094 0.198 0.000 1.060 170 V CA 1.515 63.853 62.300 0.063 0.000 1.042 170 V CB -0.721 31.086 31.823 -0.026 0.000 0.650 170 V HN 0.543 nan 8.190 nan 0.000 0.450 171 F N -0.712 119.321 119.950 0.138 0.000 2.149 171 F HA -0.044 4.484 4.527 0.002 0.000 0.294 171 F C 1.961 177.823 175.800 0.104 0.000 1.095 171 F CA 1.506 59.583 58.000 0.129 0.000 1.276 171 F CB 0.038 39.064 39.000 0.043 0.000 1.023 171 F HN 0.026 nan 8.300 nan 0.000 0.480 172 L N -0.480 120.896 121.223 0.256 0.000 2.221 172 L HA 0.250 4.592 4.340 0.002 0.000 0.202 172 L C 2.506 179.420 176.870 0.072 0.000 1.074 172 L CA 1.763 56.689 54.840 0.143 0.000 0.795 172 L CB -1.312 40.904 42.059 0.262 0.000 0.960 172 L HN 0.218 nan 8.230 nan 0.000 0.458 173 G N -1.531 107.338 108.800 0.115 0.000 2.490 173 G HA2 -0.104 3.858 3.960 0.002 0.000 0.211 173 G HA3 -0.104 3.858 3.960 0.002 0.000 0.211 173 G C 1.510 176.474 174.900 0.106 0.000 1.159 173 G CA 0.383 45.542 45.100 0.098 0.000 0.819 173 G HN 0.219 nan 8.290 nan 0.000 0.539 174 L N 2.223 123.482 121.223 0.061 0.000 1.990 174 L HA -0.031 4.311 4.340 0.002 0.000 0.213 174 L C 0.211 176.985 176.870 -0.159 0.000 1.072 174 L CA 2.281 57.095 54.840 -0.043 0.000 0.755 174 L CB -0.985 41.033 42.059 -0.068 0.000 0.889 174 L HN 0.132 nan 8.230 nan 0.000 0.432 175 P HA -0.223 nan 4.420 nan 0.000 0.220 175 P C 1.828 179.004 177.300 -0.206 0.000 1.148 175 P CA 1.520 64.377 63.100 -0.404 0.000 0.803 175 P CB -0.274 31.109 31.700 -0.528 0.000 0.782 176 F N 1.579 121.414 119.950 -0.192 0.000 2.128 176 F HA -0.096 4.432 4.527 0.003 0.000 0.295 176 F C 2.011 177.747 175.800 -0.107 0.000 1.100 176 F CA 1.631 59.558 58.000 -0.122 0.000 1.260 176 F CB -0.737 38.229 39.000 -0.058 0.000 1.009 176 F HN -0.135 nan 8.300 nan 0.000 0.476 177 N N 0.294 119.107 118.700 0.188 0.000 2.188 177 N HA -0.155 4.587 4.740 0.002 0.000 0.184 177 N C 1.900 177.440 175.510 0.051 0.000 1.018 177 N CA 1.403 54.545 53.050 0.153 0.000 0.858 177 N CB -0.114 38.502 38.487 0.216 0.000 0.989 177 N HN 0.280 nan 8.380 nan 0.000 0.426 178 I N 1.068 121.569 120.570 -0.114 0.000 2.202 178 I HA -0.227 3.944 4.170 0.002 0.000 0.242 178 I C 2.489 178.306 176.117 -0.501 0.000 1.091 178 I CA 0.809 61.944 61.300 -0.274 0.000 1.368 178 I CB -0.349 37.384 38.000 -0.445 0.000 1.058 178 I HN 0.166 nan 8.210 nan 0.000 0.410 179 A N -0.261 122.274 122.820 -0.475 0.000 1.933 179 A HA -0.234 4.087 4.320 0.002 0.000 0.218 179 A C 2.486 179.866 177.584 -0.339 0.000 1.175 179 A CA 2.170 53.902 52.037 -0.508 0.000 0.628 179 A CB -0.782 17.981 19.000 -0.394 0.000 0.814 179 A HN 0.406 nan 8.150 nan 0.000 0.444 180 S N -1.662 113.853 115.700 -0.309 0.000 2.356 180 S HA -0.185 4.286 4.470 0.002 0.000 0.223 180 S C 1.923 176.324 174.600 -0.332 0.000 1.032 180 S CA 1.724 59.760 58.200 -0.274 0.000 1.005 180 S CB -0.519 62.571 63.200 -0.183 0.000 0.867 180 S HN 0.605 nan 8.310 nan 0.000 0.449 181 Y N 1.505 121.573 120.300 -0.386 0.000 2.263 181 Y HA 0.165 4.716 4.550 0.002 0.000 0.292 181 Y C 2.704 178.283 175.900 -0.534 0.000 1.130 181 Y CA 0.721 58.531 58.100 -0.483 0.000 1.179 181 Y CB -0.777 37.294 38.460 -0.649 0.000 0.998 181 Y HN 0.368 nan 8.280 nan 0.000 0.532 182 A N -0.300 122.180 122.820 -0.567 0.000 1.940 182 A HA -0.197 4.124 4.320 0.002 0.000 0.219 182 A C 2.137 179.772 177.584 0.084 0.000 1.176 182 A CA 1.656 53.474 52.037 -0.366 0.000 0.631 182 A CB -0.967 17.640 19.000 -0.655 0.000 0.814 182 A HN 0.422 nan 8.150 nan 0.000 0.446 183 L N -1.020 120.234 121.223 0.052 0.000 2.141 183 L HA -0.037 4.304 4.340 0.002 0.000 0.209 183 L C 2.160 179.010 176.870 -0.034 0.000 1.094 183 L CA 1.629 56.491 54.840 0.037 0.000 0.763 183 L CB -0.540 41.408 42.059 -0.185 0.000 0.908 183 L HN 0.359 nan 8.230 nan 0.000 0.437 184 L N -1.442 119.732 121.223 -0.081 0.000 2.056 184 L HA -0.109 4.232 4.340 0.002 0.000 0.207 184 L C 2.366 179.269 176.870 0.055 0.000 1.078 184 L CA 1.631 56.442 54.840 -0.049 0.000 0.749 184 L CB -0.617 41.385 42.059 -0.094 0.000 0.901 184 L HN 0.078 nan 8.230 nan 0.000 0.433 185 V N -0.297 119.688 119.914 0.118 0.000 2.332 185 V HA -0.346 3.776 4.120 0.002 0.000 0.248 185 V C 2.569 178.704 176.094 0.068 0.000 1.055 185 V CA 2.046 64.443 62.300 0.163 0.000 1.038 185 V CB -1.018 30.898 31.823 0.155 0.000 0.651 185 V HN 0.570 nan 8.190 nan 0.000 0.450 186 H N -0.872 118.227 119.070 0.048 0.000 2.353 186 H HA -0.103 4.455 4.556 0.002 0.000 0.300 186 H C 2.393 177.722 175.328 0.001 0.000 1.090 186 H CA 2.013 58.087 56.048 0.044 0.000 1.327 186 H CB -0.056 29.742 29.762 0.060 0.000 1.383 186 H HN 0.387 nan 8.280 nan 0.000 0.508 187 M N -0.447 119.182 119.600 0.048 0.000 2.132 187 M HA -0.167 4.314 4.480 0.002 0.000 0.263 187 M C 2.484 178.749 176.300 -0.059 0.000 1.065 187 M CA 1.216 56.441 55.300 -0.126 0.000 1.122 187 M CB -0.050 32.316 32.600 -0.390 0.000 1.365 187 M HN 0.152 nan 8.290 nan 0.000 0.411 188 M N 0.119 119.678 119.600 -0.069 0.000 2.059 188 M HA -0.147 4.334 4.480 0.002 0.000 0.259 188 M C 2.581 178.834 176.300 -0.078 0.000 1.072 188 M CA 2.016 57.242 55.300 -0.122 0.000 1.117 188 M CB -1.334 31.132 32.600 -0.223 0.000 1.320 188 M HN 0.366 nan 8.290 nan 0.000 0.408 189 A N -0.352 122.443 122.820 -0.043 0.000 1.948 189 A HA -0.261 4.061 4.320 0.002 0.000 0.220 189 A C 2.113 179.697 177.584 0.000 0.000 1.177 189 A CA 2.163 54.184 52.037 -0.027 0.000 0.636 189 A CB -0.944 18.035 19.000 -0.034 0.000 0.815 189 A HN 0.676 nan 8.150 nan 0.000 0.449 190 Q N -1.421 118.402 119.800 0.038 0.000 2.172 190 Q HA -0.179 4.163 4.340 0.002 0.000 0.200 190 Q C 2.087 178.117 176.000 0.050 0.000 0.964 190 Q CA 1.205 57.048 55.803 0.066 0.000 0.855 190 Q CB -0.077 28.741 28.738 0.134 0.000 0.918 190 Q HN 0.638 nan 8.270 nan 0.000 0.444 191 Q N -0.636 119.190 119.800 0.044 0.000 2.123 191 Q HA -0.075 4.266 4.340 0.002 0.000 0.199 191 Q C 1.759 177.748 176.000 -0.018 0.000 0.966 191 Q CA 0.954 56.767 55.803 0.017 0.000 0.845 191 Q CB -0.036 28.703 28.738 0.002 0.000 0.907 191 Q HN 0.423 nan 8.270 nan 0.000 0.439 192 C N 1.184 120.463 119.300 -0.034 0.000 2.754 192 C HA 0.094 4.555 4.460 0.002 0.000 0.276 192 C C 0.045 175.017 174.990 -0.030 0.000 1.264 192 C CA -0.630 58.362 59.018 -0.044 0.000 1.700 192 C CB -0.775 26.922 27.740 -0.071 0.000 1.885 192 C HN 0.467 nan 8.230 nan 0.000 0.607 193 D N 0.980 121.370 120.400 -0.016 0.000 2.723 193 D HA -0.150 4.491 4.640 0.002 0.000 0.236 193 D C -0.286 176.007 176.300 -0.012 0.000 1.138 193 D CA 0.866 54.859 54.000 -0.010 0.000 0.676 193 D CB -0.941 39.851 40.800 -0.012 0.000 1.069 193 D HN 0.476 nan 8.370 nan 0.000 0.430 194 L N -0.413 120.802 121.223 -0.013 0.000 2.303 194 L HA 0.516 4.857 4.340 0.002 0.000 0.266 194 L C 0.693 177.559 176.870 -0.007 0.000 1.011 194 L CA -0.966 53.867 54.840 -0.013 0.000 0.818 194 L CB 1.686 43.733 42.059 -0.021 0.000 1.326 194 L HN -0.214 nan 8.230 nan 0.000 0.435 195 E N 0.001 120.200 120.200 -0.002 0.000 2.283 195 E HA 0.387 4.738 4.350 0.002 0.000 0.267 195 E C -1.047 175.545 176.600 -0.013 0.000 1.045 195 E CA -0.519 55.880 56.400 -0.001 0.000 0.884 195 E CB 1.667 31.373 29.700 0.011 0.000 1.106 195 E HN 0.293 nan 8.360 nan 0.000 0.408 196 V N 1.117 121.003 119.914 -0.047 0.000 2.583 196 V HA 0.721 4.842 4.120 0.002 0.000 0.287 196 V C 0.640 176.737 176.094 0.005 0.000 1.051 196 V CA 0.233 62.485 62.300 -0.081 0.000 1.010 196 V CB 0.814 32.472 31.823 -0.275 0.000 0.988 196 V HN 0.659 nan 8.190 nan 0.000 0.478 197 G N 3.114 111.947 108.800 0.056 0.000 3.392 197 G HA2 0.395 4.357 3.960 0.002 0.000 0.188 197 G HA3 0.395 4.357 3.960 0.002 0.000 0.188 197 G C -0.631 174.344 174.900 0.126 0.000 1.485 197 G CA -0.390 44.769 45.100 0.098 0.000 0.943 197 G HN 0.702 nan 8.290 nan 0.000 0.627 198 D N -0.395 120.097 120.400 0.153 0.000 2.217 198 D HA 0.463 5.104 4.640 0.002 0.000 0.248 198 D C -1.448 175.006 176.300 0.256 0.000 1.008 198 D CA -0.194 53.911 54.000 0.175 0.000 0.914 198 D CB 2.375 43.237 40.800 0.103 0.000 1.182 198 D HN 0.055 nan 8.370 nan 0.000 0.451 199 F N 1.854 121.896 119.950 0.152 0.000 2.403 199 F HA 0.354 4.882 4.527 0.002 0.000 0.355 199 F C -1.131 174.799 175.800 0.217 0.000 1.119 199 F CA -0.818 57.282 58.000 0.167 0.000 1.007 199 F CB 0.854 39.953 39.000 0.166 0.000 1.194 199 F HN -0.036 nan 8.300 nan 0.000 0.443 200 V N 6.644 126.296 119.914 -0.436 0.000 2.394 200 V HA 0.169 4.290 4.120 0.002 0.000 0.282 200 V C -0.993 174.711 176.094 -0.650 0.000 1.031 200 V CA -0.652 61.406 62.300 -0.404 0.000 0.881 200 V CB 1.182 32.859 31.823 -0.243 0.000 0.982 200 V HN 0.834 nan 8.190 nan 0.000 0.451 201 W N 4.409 125.365 121.300 -0.573 0.000 2.475 201 W HA 0.652 5.314 4.660 0.002 0.000 0.317 201 W C -0.286 176.090 176.519 -0.239 0.000 1.046 201 W CA -0.143 56.945 57.345 -0.427 0.000 1.215 201 W CB 1.698 31.062 29.460 -0.159 0.000 1.335 201 W HN 0.538 nan 8.180 nan 0.000 0.471 202 T N 4.886 118.850 114.554 -0.983 0.000 2.824 202 T HA 0.637 4.988 4.350 0.002 0.000 0.282 202 T C -0.161 173.606 174.700 -1.556 0.000 0.993 202 T CA -0.525 61.018 62.100 -0.928 0.000 0.967 202 T CB 1.388 69.979 68.868 -0.460 0.000 0.960 202 T HN 0.587 nan 8.240 nan 0.000 0.441 203 G N 0.815 108.803 108.800 -1.353 0.000 2.453 203 G HA2 0.639 4.600 3.960 0.002 0.000 0.323 203 G HA3 0.639 4.600 3.960 0.002 0.000 0.323 203 G C 0.428 174.940 174.900 -0.647 0.000 1.198 203 G CA -0.540 43.905 45.100 -1.092 0.000 0.959 203 G HN 0.807 nan 8.290 nan 0.000 0.482 204 G N -0.445 108.059 108.800 -0.493 0.000 2.964 204 G HA2 0.167 4.129 3.960 0.002 0.000 0.191 204 G HA3 0.167 4.129 3.960 0.002 0.000 0.191 204 G C -0.071 174.920 174.900 0.152 0.000 1.978 204 G CA 0.013 45.003 45.100 -0.185 0.000 0.861 204 G HN 0.551 nan 8.290 nan 0.000 0.584 205 D N 1.657 122.255 120.400 0.330 0.000 2.383 205 D HA 0.229 4.871 4.640 0.002 0.000 0.245 205 D C -0.394 176.116 176.300 0.350 0.000 1.263 205 D CA 0.191 54.411 54.000 0.366 0.000 0.936 205 D CB -0.019 40.952 40.800 0.285 0.000 1.053 205 D HN -0.035 nan 8.370 nan 0.000 0.507 206 T N 5.565 120.278 114.554 0.266 0.000 2.733 206 T HA 0.262 4.613 4.350 0.002 0.000 0.294 206 T C 0.115 174.899 174.700 0.140 0.000 0.956 206 T CA -0.614 61.595 62.100 0.181 0.000 0.987 206 T CB 0.695 69.678 68.868 0.191 0.000 0.920 206 T HN 0.431 nan 8.240 nan 0.000 0.470 207 H N 1.654 120.751 119.070 0.045 0.000 2.941 207 H HA 0.753 5.311 4.556 0.002 0.000 0.344 207 H C -1.816 173.488 175.328 -0.040 0.000 1.235 207 H CA -1.515 54.507 56.048 -0.043 0.000 1.149 207 H CB 1.263 30.933 29.762 -0.154 0.000 1.885 207 H HN 0.299 nan 8.280 nan 0.000 0.558 208 L N 1.695 122.950 121.223 0.054 0.000 2.406 208 L HA 0.285 4.627 4.340 0.002 0.000 0.272 208 L C -1.285 175.595 176.870 0.018 0.000 0.980 208 L CA -0.665 54.222 54.840 0.079 0.000 0.831 208 L CB 0.987 43.081 42.059 0.058 0.000 1.253 208 L HN 0.537 nan 8.230 nan 0.000 0.406 209 Y N 1.934 122.293 120.300 0.097 0.000 2.425 209 Y HA 0.026 4.577 4.550 0.003 0.000 0.331 209 Y C 1.889 177.725 175.900 -0.107 0.000 1.157 209 Y CA 0.964 59.006 58.100 -0.096 0.000 1.372 209 Y CB 1.069 39.267 38.460 -0.437 0.000 1.253 209 Y HN 0.802 nan 8.280 nan 0.000 0.536 210 S N 0.733 116.478 115.700 0.074 0.000 2.420 210 S HA -0.270 4.202 4.470 0.002 0.000 0.237 210 S C 1.039 175.662 174.600 0.039 0.000 1.023 210 S CA 1.548 59.778 58.200 0.048 0.000 0.991 210 S CB -0.483 62.741 63.200 0.041 0.000 0.792 210 S HN 0.829 nan 8.310 nan 0.000 0.488 211 N N 0.358 119.061 118.700 0.005 0.000 2.322 211 N HA 0.070 4.811 4.740 0.002 0.000 0.216 211 N C 0.314 175.894 175.510 0.117 0.000 1.144 211 N CA -0.038 53.024 53.050 0.020 0.000 0.830 211 N CB -0.943 37.538 38.487 -0.008 0.000 1.034 211 N HN 0.702 nan 8.380 nan 0.000 0.484 212 H N -0.991 118.053 119.070 -0.044 0.000 3.058 212 H HA 0.285 4.842 4.556 0.002 0.000 0.266 212 H C 1.079 176.268 175.328 -0.232 0.000 1.135 212 H CA -0.452 55.467 56.048 -0.215 0.000 1.174 212 H CB 0.642 30.301 29.762 -0.172 0.000 1.581 212 H HN 0.027 nan 8.280 nan 0.000 0.553 213 M N 0.669 120.287 119.600 0.030 0.000 2.117 213 M HA -0.147 4.335 4.480 0.002 0.000 0.262 213 M C 1.235 177.587 176.300 0.087 0.000 1.065 213 M CA 1.365 56.688 55.300 0.038 0.000 1.114 213 M CB -0.493 32.175 32.600 0.113 0.000 1.361 213 M HN 0.291 nan 8.290 nan 0.000 0.408 214 D N 0.195 120.633 120.400 0.062 0.000 2.117 214 D HA -0.145 4.497 4.640 0.002 0.000 0.198 214 D C 2.128 178.436 176.300 0.013 0.000 0.982 214 D CA 1.176 55.222 54.000 0.077 0.000 0.828 214 D CB -0.275 40.544 40.800 0.031 0.000 0.967 214 D HN 0.352 nan 8.370 nan 0.000 0.464 215 Q N 0.046 119.770 119.800 -0.126 0.000 2.124 215 Q HA -0.071 4.270 4.340 0.002 0.000 0.202 215 Q C 2.204 178.144 176.000 -0.101 0.000 0.977 215 Q CA 1.362 57.046 55.803 -0.198 0.000 0.850 215 Q CB -0.580 27.799 28.738 -0.599 0.000 0.901 215 Q HN 0.193 nan 8.270 nan 0.000 0.429 216 T N 0.012 114.451 114.554 -0.193 0.000 2.708 216 T HA -0.150 4.201 4.350 0.002 0.000 0.266 216 T C 1.393 176.031 174.700 -0.102 0.000 1.037 216 T CA 1.403 63.462 62.100 -0.069 0.000 1.146 216 T CB -0.306 68.443 68.868 -0.197 0.000 0.865 216 T HN 0.388 nan 8.240 nan 0.000 0.435 217 H N 0.322 119.402 119.070 0.017 0.000 2.457 217 H HA 0.051 4.608 4.556 0.002 0.000 0.294 217 H C 2.257 177.595 175.328 0.017 0.000 1.064 217 H CA 0.861 56.916 56.048 0.011 0.000 1.330 217 H CB -0.403 29.359 29.762 0.001 0.000 1.395 217 H HN 0.183 nan 8.280 nan 0.000 0.541 218 L N 1.202 122.498 121.223 0.122 0.000 2.005 218 L HA -0.164 4.178 4.340 0.002 0.000 0.207 218 L C 2.650 179.557 176.870 0.061 0.000 1.072 218 L CA 1.752 56.642 54.840 0.083 0.000 0.744 218 L CB -0.662 41.441 42.059 0.074 0.000 0.895 218 L HN 0.144 nan 8.230 nan 0.000 0.433 219 Q N -1.171 118.683 119.800 0.089 0.000 2.084 219 Q HA -0.222 4.120 4.340 0.002 0.000 0.202 219 Q C 2.157 178.159 176.000 0.003 0.000 0.978 219 Q CA 1.665 57.504 55.803 0.060 0.000 0.844 219 Q CB -0.225 28.609 28.738 0.160 0.000 0.898 219 Q HN 0.444 nan 8.270 nan 0.000 0.426 220 L N 0.818 122.049 121.223 0.013 0.000 2.261 220 L HA -0.118 4.223 4.340 0.002 0.000 0.216 220 L C 2.168 179.040 176.870 0.003 0.000 1.114 220 L CA 1.941 56.777 54.840 -0.008 0.000 0.777 220 L CB -0.465 41.586 42.059 -0.014 0.000 0.910 220 L HN 0.376 nan 8.230 nan 0.000 0.440 221 S N -2.006 113.700 115.700 0.011 0.000 2.593 221 S HA 0.102 4.573 4.470 0.002 0.000 0.217 221 S C 0.983 175.569 174.600 -0.022 0.000 0.966 221 S CA -0.367 57.839 58.200 0.010 0.000 0.914 221 S CB -0.157 63.060 63.200 0.027 0.000 0.776 221 S HN 0.309 nan 8.310 nan 0.000 0.523 222 R N 1.488 121.937 120.500 -0.085 0.000 2.500 222 R HA 0.408 4.749 4.340 0.002 0.000 0.277 222 R C -0.451 175.784 176.300 -0.107 0.000 1.026 222 R CA -0.514 55.467 56.100 -0.198 0.000 1.058 222 R CB 0.546 30.503 30.300 -0.570 0.000 1.078 222 R HN 0.255 nan 8.270 nan 0.000 0.509 223 E N 4.178 124.378 120.200 -0.000 0.000 2.130 223 E HA 0.170 4.521 4.350 0.002 0.000 0.284 223 E C -2.074 174.639 176.600 0.187 0.000 1.018 223 E CA -1.904 54.555 56.400 0.098 0.000 0.817 223 E CB 1.185 30.961 29.700 0.127 0.000 1.078 223 E HN 0.349 nan 8.360 nan 0.000 0.396 224 P HA 0.037 nan 4.420 nan 0.000 0.267 224 P C -0.255 177.138 177.300 0.155 0.000 1.200 224 P CA 0.169 63.359 63.100 0.150 0.000 0.772 224 P CB 1.080 32.847 31.700 0.112 0.000 0.855 225 R N 1.903 122.494 120.500 0.152 0.000 2.758 225 R HA 0.501 4.842 4.340 0.002 0.000 0.265 225 R C -1.912 174.445 176.300 0.096 0.000 1.016 225 R CA -2.100 54.059 56.100 0.099 0.000 1.040 225 R CB 0.271 30.603 30.300 0.054 0.000 1.152 225 R HN 0.441 nan 8.270 nan 0.000 0.503 226 P HA -0.053 nan 4.420 nan 0.000 0.264 226 P C -0.534 176.827 177.300 0.103 0.000 1.183 226 P CA -0.205 62.943 63.100 0.080 0.000 0.763 226 P CB 0.456 32.194 31.700 0.062 0.000 0.807 227 L N 6.011 127.295 121.223 0.102 0.000 2.490 227 L HA 0.133 4.474 4.340 0.002 0.000 0.274 227 L C -1.236 175.705 176.870 0.118 0.000 1.201 227 L CA -1.167 53.738 54.840 0.109 0.000 0.869 227 L CB -1.084 41.031 42.059 0.093 0.000 1.123 227 L HN 0.406 nan 8.230 nan 0.000 0.484 228 P HA 0.201 nan 4.420 nan 0.000 0.286 228 P C -1.123 176.230 177.300 0.087 0.000 1.293 228 P CA -0.565 62.605 63.100 0.117 0.000 0.770 228 P CB 0.852 32.611 31.700 0.098 0.000 1.206 229 K N -0.215 120.202 120.400 0.029 0.000 2.378 229 K HA 0.475 4.796 4.320 0.002 0.000 0.252 229 K C -0.710 175.814 176.600 -0.128 0.000 0.931 229 K CA -0.614 55.672 56.287 -0.003 0.000 0.794 229 K CB 1.283 33.787 32.500 0.008 0.000 1.181 229 K HN 0.306 nan 8.250 nan 0.000 0.425 230 L N 4.851 125.949 121.223 -0.209 0.000 2.275 230 L HA 0.492 4.833 4.340 0.002 0.000 0.288 230 L C -1.134 175.601 176.870 -0.224 0.000 1.046 230 L CA -0.512 54.082 54.840 -0.410 0.000 0.805 230 L CB 0.593 42.163 42.059 -0.815 0.000 1.193 230 L HN 0.602 nan 8.230 nan 0.000 0.426 231 I N 6.714 127.175 120.570 -0.182 0.000 2.418 231 I HA 0.359 4.531 4.170 0.002 0.000 0.287 231 I C 0.047 176.099 176.117 -0.108 0.000 1.008 231 I CA -0.516 60.719 61.300 -0.108 0.000 1.104 231 I CB 1.899 39.846 38.000 -0.089 0.000 1.264 231 I HN 0.483 nan 8.210 nan 0.000 0.438 232 I N 6.401 126.922 120.570 -0.082 0.000 2.307 232 I HA 0.240 4.411 4.170 0.002 0.000 0.289 232 I C 1.271 177.310 176.117 -0.131 0.000 1.021 232 I CA -0.465 60.759 61.300 -0.126 0.000 1.224 232 I CB 1.001 38.975 38.000 -0.043 0.000 1.376 232 I HN 0.500 nan 8.210 nan 0.000 0.470 233 K N 5.826 126.119 120.400 -0.178 0.000 2.442 233 K HA -0.049 4.272 4.320 0.002 0.000 0.198 233 K C 0.472 176.991 176.600 -0.136 0.000 1.042 233 K CA 0.733 56.934 56.287 -0.142 0.000 0.958 233 K CB 0.018 32.430 32.500 -0.146 0.000 0.766 233 K HN 0.635 nan 8.250 nan 0.000 0.474 234 R N -0.574 119.827 120.500 -0.165 0.000 2.741 234 R HA 0.271 4.612 4.340 0.002 0.000 0.274 234 R C -1.767 174.425 176.300 -0.181 0.000 1.029 234 R CA -1.109 54.896 56.100 -0.158 0.000 0.880 234 R CB 0.867 31.063 30.300 -0.174 0.000 1.264 234 R HN -0.205 nan 8.270 nan 0.000 0.465 235 K N 1.857 122.154 120.400 -0.172 0.000 2.527 235 K HA 0.404 4.725 4.320 0.002 0.000 0.240 235 K C -2.384 174.071 176.600 -0.242 0.000 0.989 235 K CA -1.816 54.363 56.287 -0.181 0.000 0.985 235 K CB 1.403 33.850 32.500 -0.087 0.000 1.221 235 K HN 0.426 nan 8.250 nan 0.000 0.458 236 P HA 0.018 nan 4.420 nan 0.000 0.271 236 P C 0.393 177.571 177.300 -0.202 0.000 1.233 236 P CA -0.320 62.560 63.100 -0.367 0.000 0.789 236 P CB 0.709 32.028 31.700 -0.635 0.000 0.951 237 E N -0.330 119.797 120.200 -0.122 0.000 2.110 237 E HA -0.068 4.283 4.350 0.002 0.000 0.193 237 E C 0.750 177.332 176.600 -0.031 0.000 0.988 237 E CA 1.325 57.691 56.400 -0.056 0.000 0.804 237 E CB -0.273 29.413 29.700 -0.023 0.000 0.745 237 E HN 0.599 nan 8.360 nan 0.000 0.458 238 S N -1.256 114.430 115.700 -0.024 0.000 2.618 238 S HA 0.377 4.849 4.470 0.002 0.000 0.277 238 S C 0.617 175.213 174.600 -0.006 0.000 1.138 238 S CA -0.819 57.384 58.200 0.006 0.000 0.844 238 S CB 1.183 64.457 63.200 0.123 0.000 1.127 238 S HN 0.057 nan 8.310 nan 0.000 0.474 239 I N -0.025 120.477 120.570 -0.113 0.000 2.916 239 I HA 0.036 4.207 4.170 0.002 0.000 0.267 239 I C 0.292 176.384 176.117 -0.041 0.000 1.263 239 I CA 0.982 62.264 61.300 -0.030 0.000 1.471 239 I CB -0.189 37.616 38.000 -0.325 0.000 1.089 239 I HN 0.660 nan 8.210 nan 0.000 0.468 240 F N -0.006 120.074 119.950 0.218 0.000 2.765 240 F HA 0.096 4.625 4.527 0.003 0.000 0.302 240 F C 1.142 177.039 175.800 0.161 0.000 1.111 240 F CA 0.035 58.144 58.000 0.181 0.000 1.359 240 F CB -0.268 38.801 39.000 0.115 0.000 1.097 240 F HN 0.065 nan 8.300 nan 0.000 0.577 241 D N -1.548 118.995 120.400 0.237 0.000 2.368 241 D HA 0.036 4.677 4.640 0.002 0.000 0.218 241 D C -0.054 176.257 176.300 0.019 0.000 1.112 241 D CA 0.101 54.161 54.000 0.100 0.000 0.834 241 D CB -0.272 40.525 40.800 -0.006 0.000 0.953 241 D HN 0.084 nan 8.370 nan 0.000 0.505 242 Y N 0.689 121.038 120.300 0.083 0.000 2.314 242 Y HA 0.398 4.949 4.550 0.002 0.000 0.334 242 Y C 1.069 177.038 175.900 0.115 0.000 1.266 242 Y CA 0.019 58.151 58.100 0.054 0.000 1.391 242 Y CB 0.667 39.210 38.460 0.138 0.000 1.306 242 Y HN -0.341 nan 8.280 nan 0.000 0.558 243 R N 0.309 120.934 120.500 0.208 0.000 2.837 243 R HA 0.282 4.624 4.340 0.002 0.000 0.271 243 R C 0.230 176.698 176.300 0.279 0.000 0.993 243 R CA -0.726 55.513 56.100 0.231 0.000 0.931 243 R CB 0.632 31.012 30.300 0.133 0.000 1.206 243 R HN 0.594 nan 8.270 nan 0.000 0.474 244 F N 1.560 121.602 119.950 0.154 0.000 2.120 244 F HA -0.203 4.326 4.527 0.003 0.000 0.300 244 F C 1.282 177.160 175.800 0.130 0.000 1.095 244 F CA 2.035 60.101 58.000 0.109 0.000 1.249 244 F CB 0.255 39.230 39.000 -0.042 0.000 0.995 244 F HN 0.657 nan 8.300 nan 0.000 0.480 245 E N 0.232 120.451 120.200 0.032 0.000 2.204 245 E HA -0.194 4.157 4.350 0.002 0.000 0.195 245 E C 1.716 178.187 176.600 -0.216 0.000 0.990 245 E CA 1.349 57.687 56.400 -0.104 0.000 0.821 245 E CB -0.498 29.206 29.700 0.007 0.000 0.750 245 E HN 0.463 nan 8.360 nan 0.000 0.477 246 D N -0.367 119.852 120.400 -0.301 0.000 2.310 246 D HA -0.087 4.554 4.640 0.002 0.000 0.212 246 D C -0.207 175.723 176.300 -0.616 0.000 0.965 246 D CA 0.696 54.406 54.000 -0.482 0.000 0.879 246 D CB -0.036 40.391 40.800 -0.622 0.000 0.921 246 D HN 0.153 nan 8.370 nan 0.000 0.510 247 F N 0.574 120.372 119.950 -0.254 0.000 2.420 247 F HA 0.421 4.949 4.527 0.002 0.000 0.342 247 F C 0.590 176.168 175.800 -0.369 0.000 1.113 247 F CA -0.979 56.826 58.000 -0.326 0.000 1.059 247 F CB 1.386 40.145 39.000 -0.401 0.000 1.128 247 F HN -0.381 nan 8.300 nan 0.000 0.475 248 E N 2.780 122.899 120.200 -0.135 0.000 2.246 248 E HA 0.565 4.917 4.350 0.002 0.000 0.266 248 E C -1.847 174.641 176.600 -0.188 0.000 0.880 248 E CA -0.627 55.675 56.400 -0.163 0.000 0.762 248 E CB 1.626 31.249 29.700 -0.129 0.000 1.180 248 E HN 0.505 nan 8.360 nan 0.000 0.416 249 I N 3.220 123.679 120.570 -0.184 0.000 2.377 249 I HA 0.385 4.556 4.170 0.002 0.000 0.293 249 I C -0.751 175.318 176.117 -0.080 0.000 0.987 249 I CA -0.182 61.001 61.300 -0.195 0.000 1.185 249 I CB 1.147 38.998 38.000 -0.248 0.000 1.341 249 I HN 0.512 nan 8.210 nan 0.000 0.455 250 E N 4.452 124.621 120.200 -0.053 0.000 2.288 250 E HA 0.519 4.870 4.350 0.002 0.000 0.268 250 E C 0.097 176.725 176.600 0.047 0.000 0.885 250 E CA -0.355 56.046 56.400 0.001 0.000 0.767 250 E CB 1.769 31.461 29.700 -0.013 0.000 1.220 250 E HN 0.842 nan 8.360 nan 0.000 0.427 251 G N 2.000 110.837 108.800 0.062 0.000 2.221 251 G HA2 -0.309 3.653 3.960 0.002 0.000 0.265 251 G HA3 -0.309 3.653 3.960 0.002 0.000 0.265 251 G C -0.526 174.458 174.900 0.141 0.000 1.041 251 G CA 0.470 45.614 45.100 0.074 0.000 0.807 251 G HN 0.431 nan 8.290 nan 0.000 0.502 252 Y N 1.154 121.449 120.300 -0.007 0.000 2.518 252 Y HA 0.547 5.098 4.550 0.002 0.000 0.344 252 Y C -0.151 175.746 175.900 -0.004 0.000 0.982 252 Y CA -1.954 56.145 58.100 -0.001 0.000 1.234 252 Y CB 1.060 39.516 38.460 -0.005 0.000 1.114 252 Y HN 0.147 nan 8.280 nan 0.000 0.515 253 D N 8.804 129.069 120.400 -0.226 0.000 2.434 253 D HA 0.319 4.960 4.640 0.002 0.000 0.275 253 D C -2.877 173.212 176.300 -0.353 0.000 1.172 253 D CA -1.933 51.898 54.000 -0.283 0.000 0.916 253 D CB 0.916 41.634 40.800 -0.137 0.000 1.041 253 D HN 0.256 nan 8.370 nan 0.000 0.501 254 P HA 0.176 nan 4.420 nan 0.000 0.278 254 P C -0.100 177.089 177.300 -0.184 0.000 1.266 254 P CA -0.415 62.484 63.100 -0.335 0.000 0.807 254 P CB 1.237 32.655 31.700 -0.470 0.000 1.094 255 H N 0.077 119.095 119.070 -0.088 0.000 2.597 255 H HA 0.179 4.736 4.556 0.002 0.000 0.370 255 H C -1.660 173.644 175.328 -0.040 0.000 1.281 255 H CA -0.960 55.063 56.048 -0.043 0.000 1.422 255 H CB -0.120 29.639 29.762 -0.005 0.000 1.524 255 H HN 0.376 nan 8.280 nan 0.000 0.607 256 P HA 0.018 nan 4.420 nan 0.000 0.271 256 P C 0.295 177.638 177.300 0.071 0.000 1.216 256 P CA -0.259 62.877 63.100 0.060 0.000 0.776 256 P CB 0.474 32.205 31.700 0.051 0.000 0.881 257 G N 2.594 111.424 108.800 0.051 0.000 2.630 257 G HA2 0.314 4.275 3.960 0.002 0.000 0.236 257 G HA3 0.314 4.275 3.960 0.002 0.000 0.236 257 G C -0.242 174.703 174.900 0.076 0.000 1.248 257 G CA -0.530 44.605 45.100 0.058 0.000 0.844 257 G HN 0.483 nan 8.290 nan 0.000 0.588 258 I N 1.483 122.118 120.570 0.107 0.000 2.410 258 I HA 0.221 4.393 4.170 0.002 0.000 0.286 258 I C -0.015 176.202 176.117 0.168 0.000 1.009 258 I CA -0.908 60.484 61.300 0.155 0.000 1.111 258 I CB 1.833 39.995 38.000 0.270 0.000 1.262 258 I HN 0.225 nan 8.210 nan 0.000 0.443 259 K N 4.930 125.390 120.400 0.099 0.000 2.326 259 K HA 0.716 5.038 4.320 0.002 0.000 0.275 259 K C -0.342 176.293 176.600 0.059 0.000 1.018 259 K CA -0.225 56.108 56.287 0.075 0.000 0.962 259 K CB 1.772 34.295 32.500 0.038 0.000 0.953 259 K HN 0.752 nan 8.250 nan 0.000 0.475 260 A N 3.528 126.381 122.820 0.055 0.000 2.566 260 A HA 0.426 4.747 4.320 0.002 0.000 0.297 260 A C -2.661 174.958 177.584 0.059 0.000 1.059 260 A CA -1.267 50.761 52.037 -0.014 0.000 0.691 260 A CB 1.112 19.970 19.000 -0.236 0.000 1.282 260 A HN 0.520 nan 8.150 nan 0.000 0.401 261 P HA 0.315 nan 4.420 nan 0.000 0.271 261 P C -0.373 177.025 177.300 0.164 0.000 1.220 261 P CA 0.108 63.270 63.100 0.103 0.000 0.768 261 P CB 0.886 32.623 31.700 0.062 0.000 0.848 262 V N 3.146 123.103 119.914 0.072 0.000 2.530 262 V HA 0.326 4.447 4.120 0.002 0.000 0.282 262 V C 0.931 176.996 176.094 -0.049 0.000 1.048 262 V CA -0.479 61.853 62.300 0.053 0.000 0.997 262 V CB 0.789 32.640 31.823 0.047 0.000 0.987 262 V HN 0.759 nan 8.190 nan 0.000 0.477 263 A N 6.964 129.684 122.820 -0.166 0.000 2.302 263 A HA 0.697 5.018 4.320 0.002 0.000 0.295 263 A C -0.158 177.415 177.584 -0.018 0.000 1.235 263 A CA -0.320 51.558 52.037 -0.265 0.000 0.876 263 A CB -0.102 18.406 19.000 -0.821 0.000 1.133 263 A HN 0.759 nan 8.150 nan 0.000 0.533 264 I N 0.000 120.576 120.570 0.011 0.000 2.984 264 I HA 0.000 4.171 4.170 0.002 0.000 0.288 264 I CA 0.000 61.366 61.300 0.109 0.000 1.566 264 I CB 0.000 37.912 38.000 -0.147 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494