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 3n99_1_d DATA FIRST_RESID -1 DATA SEQUENCE GHMRTNKDRL VRISVVGEIA PAKMRSPYSV TTEGTVRVIP VLGGITYNVK DATA SEQUENCE VGDSAYGWAG DHVEPGVSVM ARRKEEEIPL MTLSCIGNEV IVMSGDAKGS DATA SEQUENCE RGFVTGKHGG VNHVLVHFEE EVLGKLMVGD KILIKAWGQG LKLLDHPDVK DATA SEQUENCE VMNIDPDLFE KLGIQEKNGK IHVPVVAKIP AHMMGSGIGA SSSASTDYDI DATA SEQUENCE MASNPEDLGV ADLKLGDIVA IQDHDNSYGV GKYRKGAVSI GVVVHSACVS DATA SEQUENCE AGHGPGVVVI MTGDESKILP EEVERANISD YL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.577 174.900 -0.538 0.000 0.946 -1 G CA 0.000 44.901 45.100 -0.332 0.000 0.502 0 H N 1.443 120.520 119.070 0.011 0.000 2.690 0 H HA 0.501 5.057 4.556 0.000 0.000 0.368 0 H C 0.462 175.820 175.328 0.051 0.000 1.150 0 H CA -0.616 55.445 56.048 0.021 0.000 1.174 0 H CB 1.827 31.605 29.762 0.027 0.000 1.684 0 H HN 0.474 nan 8.280 nan 0.000 0.538 1 M N 1.341 121.072 119.600 0.218 0.000 2.252 1 M HA 0.099 4.579 4.480 0.000 0.000 0.333 1 M C 0.873 177.272 176.300 0.164 0.000 1.111 1 M CA 0.579 55.993 55.300 0.190 0.000 1.140 1 M CB 0.548 33.289 32.600 0.234 0.000 1.538 1 M HN 0.215 nan 8.290 nan 0.000 0.448 2 R N 1.526 122.098 120.500 0.119 0.000 2.401 2 R HA 0.211 4.552 4.340 0.000 0.000 0.299 2 R C -0.038 176.300 176.300 0.063 0.000 1.064 2 R CA 0.196 56.344 56.100 0.079 0.000 1.000 2 R CB 0.487 30.813 30.300 0.044 0.000 0.973 2 R HN 0.777 nan 8.270 nan 0.000 0.438 3 T N -1.061 113.519 114.554 0.043 0.000 2.887 3 T HA 0.174 4.524 4.350 0.000 0.000 0.292 3 T C 0.416 175.117 174.700 0.001 0.000 1.087 3 T CA -1.096 61.006 62.100 0.004 0.000 1.009 3 T CB 1.398 70.244 68.868 -0.036 0.000 1.203 3 T HN 0.581 nan 8.240 nan 0.000 0.518 4 N N 0.354 119.042 118.700 -0.020 0.000 2.346 4 N HA 0.015 4.755 4.740 0.000 0.000 0.225 4 N C 1.110 176.625 175.510 0.007 0.000 1.144 4 N CA -0.417 52.630 53.050 -0.004 0.000 0.837 4 N CB -0.150 38.330 38.487 -0.012 0.000 1.069 4 N HN 0.932 nan 8.380 nan 0.000 0.487 5 K N 0.102 120.506 120.400 0.006 0.000 2.152 5 K HA -0.153 4.167 4.320 0.000 0.000 0.206 5 K C 0.279 176.983 176.600 0.173 0.000 1.048 5 K CA 1.448 57.758 56.287 0.039 0.000 0.933 5 K CB -0.048 32.459 32.500 0.013 0.000 0.721 5 K HN -0.101 nan 8.250 nan 0.000 0.447 6 D N 0.955 121.434 120.400 0.132 0.000 2.264 6 D HA -0.067 4.573 4.640 0.000 0.000 0.208 6 D C 1.474 177.840 176.300 0.110 0.000 0.966 6 D CA 0.834 54.912 54.000 0.131 0.000 0.864 6 D CB 0.040 40.892 40.800 0.087 0.000 0.933 6 D HN 0.352 nan 8.370 nan 0.000 0.499 7 R N -0.174 120.379 120.500 0.089 0.000 2.310 7 R HA 0.204 4.544 4.340 0.000 0.000 0.202 7 R C 0.475 176.830 176.300 0.092 0.000 0.933 7 R CA -0.103 56.040 56.100 0.072 0.000 1.054 7 R CB 0.363 30.689 30.300 0.044 0.000 0.985 7 R HN 0.122 nan 8.270 nan 0.000 0.489 8 L N 1.329 122.640 121.223 0.148 0.000 2.417 8 L HA 0.185 4.525 4.340 0.000 0.000 0.268 8 L C 0.163 177.171 176.870 0.230 0.000 1.158 8 L CA -0.527 54.420 54.840 0.178 0.000 0.819 8 L CB 1.143 43.315 42.059 0.188 0.000 1.112 8 L HN -0.194 nan 8.230 nan 0.000 0.458 9 V N 3.123 123.145 119.914 0.180 0.000 2.465 9 V HA 0.299 4.419 4.120 0.000 0.000 0.279 9 V C 0.251 176.467 176.094 0.203 0.000 1.045 9 V CA -0.489 61.898 62.300 0.144 0.000 0.938 9 V CB 1.281 33.157 31.823 0.088 0.000 0.986 9 V HN 0.651 nan 8.190 nan 0.000 0.467 10 R N 4.118 124.676 120.500 0.096 0.000 2.295 10 R HA 0.753 5.093 4.340 0.000 0.000 0.324 10 R C -1.121 175.189 176.300 0.017 0.000 0.968 10 R CA -0.358 55.760 56.100 0.030 0.000 0.837 10 R CB 1.088 31.247 30.300 -0.235 0.000 1.133 10 R HN 0.793 nan 8.270 nan 0.000 0.450 11 I N 2.387 122.986 120.570 0.048 0.000 2.802 11 I HA 0.258 4.428 4.170 0.000 0.000 0.298 11 I C -0.748 175.391 176.117 0.037 0.000 1.176 11 I CA -0.629 60.693 61.300 0.036 0.000 1.025 11 I CB 2.406 40.434 38.000 0.046 0.000 1.243 11 I HN 0.773 nan 8.210 nan 0.000 0.424 12 S N 6.040 121.754 115.700 0.023 0.000 2.481 12 S HA 0.486 4.956 4.470 0.000 0.000 0.276 12 S C -0.658 173.960 174.600 0.029 0.000 1.247 12 S CA -0.529 57.685 58.200 0.023 0.000 1.053 12 S CB 0.863 64.071 63.200 0.013 0.000 0.925 12 S HN 0.357 nan 8.310 nan 0.000 0.491 13 V N 4.841 124.776 119.914 0.036 0.000 2.417 13 V HA 0.549 4.670 4.120 0.000 0.000 0.291 13 V C 0.125 176.239 176.094 0.033 0.000 1.024 13 V CA -0.658 61.665 62.300 0.037 0.000 0.861 13 V CB 1.570 33.421 31.823 0.047 0.000 0.985 13 V HN 0.958 nan 8.190 nan 0.000 0.436 14 V N 2.750 122.680 119.914 0.028 0.000 2.769 14 V HA 1.130 5.250 4.120 0.000 0.000 0.312 14 V C 0.219 176.328 176.094 0.024 0.000 1.058 14 V CA 0.032 62.346 62.300 0.024 0.000 0.952 14 V CB 1.401 33.234 31.823 0.016 0.000 1.019 14 V HN 0.987 nan 8.190 nan 0.000 0.445 15 G N 2.380 111.192 108.800 0.021 0.000 2.706 15 G HA2 0.733 4.693 3.960 0.000 0.000 0.307 15 G HA3 0.733 4.693 3.960 0.000 0.000 0.307 15 G C -1.380 173.523 174.900 0.005 0.000 1.307 15 G CA -0.179 44.929 45.100 0.015 0.000 0.790 15 G HN 1.222 nan 8.290 nan 0.000 0.503 16 E N -1.149 119.047 120.200 -0.007 0.000 2.408 16 E HA 0.545 4.895 4.350 0.000 0.000 0.275 16 E C -0.999 175.576 176.600 -0.042 0.000 0.935 16 E CA -1.011 55.377 56.400 -0.020 0.000 0.775 16 E CB 2.213 31.901 29.700 -0.021 0.000 1.277 16 E HN 0.404 nan 8.360 nan 0.000 0.455 17 I N 1.809 122.350 120.570 -0.049 0.000 2.662 17 I HA 0.089 4.259 4.170 0.000 0.000 0.285 17 I C 0.512 176.569 176.117 -0.100 0.000 1.161 17 I CA 0.084 61.339 61.300 -0.075 0.000 1.415 17 I CB 0.432 38.390 38.000 -0.070 0.000 1.385 17 I HN 0.604 nan 8.210 nan 0.000 0.552 18 A N 10.167 132.884 122.820 -0.171 0.000 2.371 18 A HA 0.482 4.802 4.320 0.000 0.000 0.257 18 A C -2.103 175.407 177.584 -0.123 0.000 1.089 18 A CA -1.180 50.742 52.037 -0.191 0.000 0.794 18 A CB -0.170 18.542 19.000 -0.480 0.000 1.029 18 A HN 0.484 nan 8.150 nan 0.000 0.488 19 P HA 0.293 nan 4.420 nan 0.000 0.274 19 P C -0.204 177.086 177.300 -0.017 0.000 1.256 19 P CA -0.101 62.979 63.100 -0.033 0.000 0.795 19 P CB 0.636 32.329 31.700 -0.012 0.000 1.038 20 A N 1.993 124.807 122.820 -0.010 0.000 2.520 20 A HA 0.163 4.483 4.320 0.000 0.000 0.245 20 A C 0.300 177.895 177.584 0.017 0.000 1.072 20 A CA 0.324 52.365 52.037 0.007 0.000 0.761 20 A CB -0.548 18.454 19.000 0.003 0.000 1.004 20 A HN 0.424 nan 8.150 nan 0.000 0.499 21 K N 1.757 122.175 120.400 0.031 0.000 2.316 21 K HA 0.724 5.044 4.320 0.000 0.000 0.251 21 K C -1.116 175.480 176.600 -0.007 0.000 0.934 21 K CA -0.201 56.096 56.287 0.016 0.000 0.802 21 K CB 2.061 34.581 32.500 0.032 0.000 1.171 21 K HN 0.792 nan 8.250 nan 0.000 0.426 22 M N 2.224 121.814 119.600 -0.018 0.000 2.284 22 M HA 0.318 4.798 4.480 0.000 0.000 0.281 22 M C 0.146 176.428 176.300 -0.030 0.000 1.083 22 M CA -0.507 54.777 55.300 -0.027 0.000 0.965 22 M CB 2.365 34.950 32.600 -0.025 0.000 1.717 22 M HN 0.440 nan 8.290 nan 0.000 0.479 23 R N 0.345 120.825 120.500 -0.033 0.000 2.276 23 R HA 0.199 4.539 4.340 0.000 0.000 0.196 23 R C 0.422 176.712 176.300 -0.017 0.000 0.961 23 R CA 0.274 56.358 56.100 -0.026 0.000 1.024 23 R CB 0.545 30.827 30.300 -0.031 0.000 0.940 23 R HN 0.618 nan 8.270 nan 0.000 0.480 24 S N -0.885 114.804 115.700 -0.018 0.000 2.547 24 S HA 0.269 4.739 4.470 0.000 0.000 0.270 24 S C -2.295 172.264 174.600 -0.068 0.000 1.150 24 S CA -1.437 56.751 58.200 -0.022 0.000 0.850 24 S CB 1.786 65.008 63.200 0.038 0.000 1.118 24 S HN -0.169 nan 8.310 nan 0.000 0.461 25 P HA 0.039 nan 4.420 nan 0.000 0.222 25 P C -0.344 176.815 177.300 -0.234 0.000 1.147 25 P CA 0.969 63.907 63.100 -0.270 0.000 0.790 25 P CB -0.195 31.228 31.700 -0.461 0.000 0.780 26 Y N -0.136 120.169 120.300 0.008 0.000 2.334 26 Y HA 0.367 4.917 4.550 0.000 0.000 0.328 26 Y C 0.981 176.887 175.900 0.010 0.000 1.130 26 Y CA -0.863 57.244 58.100 0.012 0.000 1.163 26 Y CB 1.001 39.468 38.460 0.012 0.000 1.207 26 Y HN -0.260 nan 8.280 nan 0.000 0.471 27 S N 1.998 117.819 115.700 0.202 0.000 2.451 27 S HA 0.508 4.978 4.470 0.000 0.000 0.301 27 S C -0.683 173.975 174.600 0.096 0.000 1.116 27 S CA -0.820 57.451 58.200 0.118 0.000 1.093 27 S CB 0.958 64.215 63.200 0.095 0.000 1.017 27 S HN 0.345 nan 8.310 nan 0.000 0.482 28 V N 4.080 124.033 119.914 0.065 0.000 2.432 28 V HA 0.345 4.465 4.120 0.000 0.000 0.275 28 V C 0.986 177.107 176.094 0.045 0.000 1.043 28 V CA -0.673 61.651 62.300 0.040 0.000 0.925 28 V CB 0.927 32.770 31.823 0.033 0.000 0.985 28 V HN 1.013 nan 8.190 nan 0.000 0.466 29 T N 0.677 115.253 114.554 0.037 0.000 2.874 29 T HA 0.150 4.501 4.350 0.000 0.000 0.281 29 T C 1.491 176.219 174.700 0.045 0.000 0.994 29 T CA 0.198 62.325 62.100 0.045 0.000 1.015 29 T CB 1.219 70.110 68.868 0.038 0.000 1.028 29 T HN 0.855 nan 8.240 nan 0.000 0.523 30 T N -1.301 113.286 114.554 0.054 0.000 2.897 30 T HA -0.097 4.253 4.350 0.000 0.000 0.271 30 T C 1.149 175.871 174.700 0.037 0.000 1.084 30 T CA 1.201 63.333 62.100 0.053 0.000 1.123 30 T CB -0.517 68.386 68.868 0.058 0.000 0.865 30 T HN 0.683 nan 8.240 nan 0.000 0.496 31 E N 1.058 121.275 120.200 0.029 0.000 2.489 31 E HA 0.382 4.732 4.350 0.000 0.000 0.193 31 E C 1.447 178.053 176.600 0.010 0.000 1.057 31 E CA 0.422 56.833 56.400 0.018 0.000 0.866 31 E CB -0.429 29.280 29.700 0.015 0.000 0.916 31 E HN 0.645 nan 8.360 nan 0.000 0.500 32 G N 1.322 110.129 108.800 0.011 0.000 2.198 32 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 32 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 32 G C 0.428 175.317 174.900 -0.019 0.000 1.042 32 G CA 0.642 45.742 45.100 -0.001 0.000 0.791 32 G HN 0.393 nan 8.290 nan 0.000 0.502 33 T N -2.962 111.582 114.554 -0.017 0.000 2.948 33 T HA 0.841 5.191 4.350 0.000 0.000 0.285 33 T C 0.219 174.890 174.700 -0.048 0.000 1.019 33 T CA -0.290 61.788 62.100 -0.038 0.000 1.013 33 T CB 2.613 71.470 68.868 -0.018 0.000 1.117 33 T HN 1.620 nan 8.240 nan 0.000 0.533 34 V N -0.884 118.973 119.914 -0.094 0.000 2.628 34 V HA 0.840 4.960 4.120 0.000 0.000 0.306 34 V C -0.608 175.494 176.094 0.013 0.000 1.045 34 V CA -1.264 60.976 62.300 -0.101 0.000 0.905 34 V CB 1.359 32.919 31.823 -0.438 0.000 0.997 34 V HN 1.023 nan 8.190 nan 0.000 0.436 35 R N 2.230 122.805 120.500 0.125 0.000 2.744 35 R HA 0.750 5.091 4.340 0.000 0.000 0.279 35 R C -1.565 174.870 176.300 0.225 0.000 0.977 35 R CA -0.859 55.333 56.100 0.155 0.000 0.906 35 R CB 2.717 33.079 30.300 0.104 0.000 1.197 35 R HN 0.669 nan 8.270 nan 0.000 0.463 36 V N 5.281 125.307 119.914 0.187 0.000 2.320 36 V HA 0.389 4.510 4.120 0.000 0.000 0.265 36 V C 0.037 176.176 176.094 0.075 0.000 1.048 36 V CA -0.268 62.097 62.300 0.107 0.000 0.865 36 V CB 0.097 31.949 31.823 0.049 0.000 1.043 36 V HN 0.576 nan 8.190 nan 0.000 0.474 37 I N 2.853 123.463 120.570 0.068 0.000 2.894 37 I HA 0.724 4.894 4.170 0.000 0.000 0.302 37 I C -2.885 173.263 176.117 0.052 0.000 1.188 37 I CA -2.792 58.548 61.300 0.066 0.000 1.014 37 I CB 2.288 40.339 38.000 0.084 0.000 1.242 37 I HN 0.263 nan 8.210 nan 0.000 0.430 38 P HA 0.243 nan 4.420 nan 0.000 0.268 38 P C -0.299 177.024 177.300 0.039 0.000 1.208 38 P CA -0.174 62.948 63.100 0.036 0.000 0.777 38 P CB 1.034 32.755 31.700 0.035 0.000 0.875 39 V N 0.855 120.785 119.914 0.028 0.000 6.972 39 V HA 0.359 4.479 4.120 0.000 0.000 0.271 39 V C 0.429 176.541 176.094 0.030 0.000 1.690 39 V CA -0.488 61.833 62.300 0.035 0.000 0.593 39 V CB -0.547 31.287 31.823 0.019 0.000 1.625 39 V HN 0.359 nan 8.190 nan 0.000 0.356 40 L N -0.048 121.193 121.223 0.031 0.000 2.544 40 L HA 1.039 5.379 4.340 0.000 0.000 0.256 40 L C 0.468 177.398 176.870 0.099 0.000 1.097 40 L CA 0.236 55.118 54.840 0.069 0.000 0.812 40 L CB -0.169 41.935 42.059 0.076 0.000 1.440 40 L HN 1.197 nan 8.230 nan 0.000 0.496 41 G N -2.146 106.760 108.800 0.177 0.000 2.760 41 G HA2 0.435 4.395 3.960 0.000 0.000 0.246 41 G HA3 0.435 4.395 3.960 0.000 0.000 0.246 41 G C 0.158 175.039 174.900 -0.032 0.000 1.359 41 G CA -0.307 44.849 45.100 0.092 0.000 0.861 41 G HN 2.642 nan 8.290 nan 0.000 0.541 42 G N -1.846 106.898 108.800 -0.093 0.000 2.796 42 G HA2 0.224 4.184 3.960 0.000 0.000 0.571 42 G HA3 0.224 4.184 3.960 0.000 0.000 0.571 42 G C -0.116 174.689 174.900 -0.157 0.000 1.370 42 G CA 0.051 45.085 45.100 -0.110 0.000 0.856 42 G HN 1.781 nan 8.290 nan 0.000 0.538 43 I N 1.198 121.631 120.570 -0.228 0.000 2.322 43 I HA 0.324 4.494 4.170 0.000 0.000 0.292 43 I C 0.775 176.552 176.117 -0.567 0.000 1.060 43 I CA -0.135 60.928 61.300 -0.395 0.000 1.309 43 I CB 1.174 38.874 38.000 -0.500 0.000 1.415 43 I HN 0.419 nan 8.210 nan 0.000 0.492 44 T N 6.122 120.437 114.554 -0.399 0.000 2.728 44 T HA 0.206 4.556 4.350 0.000 0.000 0.296 44 T C 0.695 175.196 174.700 -0.331 0.000 0.940 44 T CA -0.105 61.806 62.100 -0.317 0.000 1.013 44 T CB 0.442 69.187 68.868 -0.204 0.000 0.912 44 T HN 0.326 nan 8.240 nan 0.000 0.484 45 Y N 2.127 122.395 120.300 -0.053 0.000 2.420 45 Y HA 0.036 4.586 4.550 0.000 0.000 0.292 45 Y C 2.134 178.015 175.900 -0.031 0.000 1.119 45 Y CA 0.347 58.428 58.100 -0.032 0.000 1.229 45 Y CB 0.171 38.620 38.460 -0.018 0.000 1.026 45 Y HN 0.594 nan 8.280 nan 0.000 0.554 46 N N -0.922 117.809 118.700 0.052 0.000 2.299 46 N HA 0.140 4.880 4.740 0.000 0.000 0.246 46 N C -1.114 174.318 175.510 -0.129 0.000 1.254 46 N CA 0.191 53.262 53.050 0.035 0.000 0.879 46 N CB 0.131 38.679 38.487 0.103 0.000 1.214 46 N HN -0.029 nan 8.380 nan 0.000 0.510 47 V N 1.209 120.974 119.914 -0.249 0.000 2.577 47 V HA 0.500 4.620 4.120 0.000 0.000 0.303 47 V C -0.492 175.515 176.094 -0.146 0.000 1.042 47 V CA -0.748 61.319 62.300 -0.389 0.000 0.872 47 V CB 1.851 33.209 31.823 -0.775 0.000 0.998 47 V HN 0.395 nan 8.190 nan 0.000 0.423 48 K N 2.629 123.016 120.400 -0.022 0.000 2.509 48 K HA 0.778 5.098 4.320 0.000 0.000 0.266 48 K C -1.013 175.627 176.600 0.067 0.000 0.987 48 K CA -0.940 55.382 56.287 0.059 0.000 0.868 48 K CB 2.295 34.877 32.500 0.137 0.000 1.421 48 K HN 0.301 nan 8.250 nan 0.000 0.444 49 V N 1.271 121.228 119.914 0.070 0.000 2.694 49 V HA 0.269 4.389 4.120 0.000 0.000 0.306 49 V C 1.077 177.171 176.094 0.001 0.000 1.054 49 V CA 2.518 64.829 62.300 0.017 0.000 1.161 49 V CB -0.069 31.740 31.823 -0.023 0.000 0.916 49 V HN 1.116 nan 8.190 nan 0.000 0.490 50 G N 4.537 113.340 108.800 0.006 0.000 2.279 50 G HA2 -0.187 3.773 3.960 0.000 0.000 0.223 50 G HA3 -0.187 3.773 3.960 0.000 0.000 0.223 50 G C 0.028 174.964 174.900 0.059 0.000 1.015 50 G CA 0.159 45.265 45.100 0.009 0.000 0.621 50 G HN 0.751 nan 8.290 nan 0.000 0.506 51 D N 0.856 121.323 120.400 0.112 0.000 2.358 51 D HA 0.494 5.134 4.640 0.000 0.000 0.244 51 D C 0.765 177.189 176.300 0.206 0.000 1.163 51 D CA 0.518 54.637 54.000 0.198 0.000 0.945 51 D CB 1.183 42.186 40.800 0.339 0.000 1.152 51 D HN 0.216 nan 8.370 nan 0.000 0.451 52 S N -0.421 115.421 115.700 0.236 0.000 2.560 52 S HA 0.215 4.686 4.470 0.000 0.000 0.284 52 S C 1.028 175.813 174.600 0.308 0.000 1.327 52 S CA -0.186 58.137 58.200 0.205 0.000 1.055 52 S CB 0.711 63.973 63.200 0.104 0.000 0.868 52 S HN 0.427 nan 8.310 nan 0.000 0.506 53 A N 4.497 127.418 122.820 0.168 0.000 2.119 53 A HA 0.208 4.528 4.320 0.000 0.000 0.217 53 A C 0.129 177.656 177.584 -0.094 0.000 1.153 53 A CA 0.738 52.782 52.037 0.012 0.000 0.692 53 A CB -0.234 18.649 19.000 -0.194 0.000 0.799 53 A HN 0.815 nan 8.150 nan 0.000 0.458 54 Y N -2.591 117.777 120.300 0.114 0.000 2.602 54 Y HA 0.513 5.063 4.550 0.000 0.000 0.330 54 Y C 1.471 177.305 175.900 -0.110 0.000 1.114 54 Y CA -0.157 57.966 58.100 0.039 0.000 1.182 54 Y CB 1.394 39.848 38.460 -0.010 0.000 1.305 54 Y HN 0.231 nan 8.280 nan 0.000 0.502 55 G N -0.685 108.158 108.800 0.070 0.000 2.179 55 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 55 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 55 G C -0.583 174.158 174.900 -0.266 0.000 0.977 55 G CA -0.385 44.624 45.100 -0.151 0.000 0.641 55 G HN 0.540 nan 8.290 nan 0.000 0.533 56 W N 0.431 121.764 121.300 0.056 0.000 2.365 56 W HA 0.668 5.328 4.660 0.000 0.000 0.316 56 W C 0.680 177.224 176.519 0.041 0.000 1.164 56 W CA -0.425 56.945 57.345 0.042 0.000 1.204 56 W CB 1.295 30.773 29.460 0.030 0.000 1.213 56 W HN 0.439 nan 8.180 nan 0.000 0.539 57 A N 3.400 126.394 122.820 0.290 0.000 3.026 57 A HA 0.590 4.910 4.320 0.000 0.000 0.272 57 A C 0.324 178.015 177.584 0.179 0.000 1.782 57 A CA 0.382 52.530 52.037 0.185 0.000 1.451 57 A CB -0.984 18.100 19.000 0.141 0.000 1.081 57 A HN 0.758 nan 8.150 nan 0.000 0.611 58 G N -0.128 108.775 108.800 0.172 0.000 2.601 58 G HA2 0.475 4.435 3.960 0.000 0.000 0.291 58 G HA3 0.475 4.435 3.960 0.000 0.000 0.291 58 G C -2.075 172.889 174.900 0.107 0.000 1.456 58 G CA -0.490 44.685 45.100 0.125 0.000 0.804 58 G HN 0.380 nan 8.290 nan 0.000 0.499 59 D N -1.743 118.709 120.400 0.088 0.000 2.649 59 D HA 0.531 5.172 4.640 0.000 0.000 0.249 59 D C 0.247 176.620 176.300 0.123 0.000 1.112 59 D CA -0.386 53.667 54.000 0.088 0.000 0.850 59 D CB 0.801 41.673 40.800 0.121 0.000 1.399 59 D HN 0.681 nan 8.370 nan 0.000 0.503 60 H N 0.702 119.753 119.070 -0.033 0.000 2.791 60 H HA -0.145 4.411 4.556 0.000 0.000 0.302 60 H C -0.381 174.864 175.328 -0.139 0.000 1.198 60 H CA 0.602 56.550 56.048 -0.167 0.000 1.145 60 H CB -1.368 28.264 29.762 -0.217 0.000 1.385 60 H HN 0.109 nan 8.280 nan 0.000 0.409 61 V N 0.736 120.661 119.914 0.018 0.000 2.585 61 V HA 0.008 4.128 4.120 0.000 0.000 0.296 61 V C 1.005 177.083 176.094 -0.027 0.000 1.035 61 V CA 0.409 62.689 62.300 -0.034 0.000 1.084 61 V CB 1.159 32.908 31.823 -0.124 0.000 0.953 61 V HN 0.340 nan 8.190 nan 0.000 0.483 62 E N 6.890 127.082 120.200 -0.015 0.000 2.109 62 E HA 0.325 4.675 4.350 0.000 0.000 0.278 62 E C -2.402 174.178 176.600 -0.034 0.000 0.954 62 E CA -1.837 54.578 56.400 0.024 0.000 0.779 62 E CB 1.473 31.231 29.700 0.096 0.000 1.093 62 E HN 0.521 nan 8.360 nan 0.000 0.401 63 P HA 0.005 nan 4.420 nan 0.000 0.269 63 P C 0.757 178.045 177.300 -0.021 0.000 1.215 63 P CA 0.405 63.473 63.100 -0.053 0.000 0.780 63 P CB 0.904 32.596 31.700 -0.014 0.000 0.898 64 G N 1.773 110.551 108.800 -0.036 0.000 2.583 64 G HA2 -0.241 3.719 3.960 0.000 0.000 0.292 64 G HA3 -0.241 3.719 3.960 0.000 0.000 0.292 64 G C -0.655 174.219 174.900 -0.043 0.000 1.203 64 G CA 0.195 45.283 45.100 -0.019 0.000 0.987 64 G HN 0.577 nan 8.290 nan 0.000 0.554 65 V N 1.189 121.117 119.914 0.024 0.000 2.370 65 V HA 0.575 4.695 4.120 0.000 0.000 0.279 65 V C 0.388 176.484 176.094 0.004 0.000 1.029 65 V CA 0.070 62.387 62.300 0.028 0.000 0.870 65 V CB 1.402 33.339 31.823 0.189 0.000 0.984 65 V HN 0.806 nan 8.190 nan 0.000 0.451 66 S N 4.103 119.764 115.700 -0.065 0.000 2.475 66 S HA 0.557 5.027 4.470 0.000 0.000 0.281 66 S C -0.215 174.265 174.600 -0.200 0.000 1.198 66 S CA -0.481 57.641 58.200 -0.131 0.000 1.063 66 S CB 1.423 64.486 63.200 -0.228 0.000 0.972 66 S HN 0.476 nan 8.310 nan 0.000 0.486 67 V N 5.579 125.410 119.914 -0.139 0.000 2.409 67 V HA 0.485 4.605 4.120 0.000 0.000 0.291 67 V C 0.111 176.149 176.094 -0.093 0.000 1.020 67 V CA -0.668 61.577 62.300 -0.092 0.000 0.848 67 V CB 1.136 32.961 31.823 0.003 0.000 0.990 67 V HN 0.955 nan 8.190 nan 0.000 0.430 68 M N 3.673 123.216 119.600 -0.095 0.000 2.762 68 M HA 0.962 5.442 4.480 0.000 0.000 0.306 68 M C 0.048 176.364 176.300 0.028 0.000 1.223 68 M CA -0.619 54.694 55.300 0.022 0.000 0.896 68 M CB 1.759 34.387 32.600 0.046 0.000 1.684 68 M HN 0.518 nan 8.290 nan 0.000 0.491 69 A N 0.981 123.829 122.820 0.048 0.000 2.425 69 A HA 0.307 4.627 4.320 0.000 0.000 0.242 69 A C 0.831 178.426 177.584 0.019 0.000 1.077 69 A CA -0.440 51.615 52.037 0.030 0.000 0.781 69 A CB 0.180 19.198 19.000 0.030 0.000 1.020 69 A HN 1.009 nan 8.150 nan 0.000 0.494 70 R N 0.088 120.596 120.500 0.013 0.000 2.152 70 R HA -0.066 4.274 4.340 0.000 0.000 0.232 70 R C 0.484 176.789 176.300 0.008 0.000 1.117 70 R CA 1.684 57.789 56.100 0.007 0.000 0.981 70 R CB -0.232 30.072 30.300 0.005 0.000 0.870 70 R HN 0.845 nan 8.270 nan 0.000 0.451 71 R N -1.907 118.600 120.500 0.010 0.000 2.728 71 R HA 0.179 4.519 4.340 0.000 0.000 0.274 71 R C -0.348 175.957 176.300 0.010 0.000 1.032 71 R CA -0.859 55.246 56.100 0.008 0.000 0.866 71 R CB 0.666 30.969 30.300 0.006 0.000 1.263 71 R HN -0.275 nan 8.270 nan 0.000 0.475 72 K N 0.615 121.019 120.400 0.007 0.000 2.103 72 K HA -0.175 4.145 4.320 0.000 0.000 0.207 72 K C 0.764 177.368 176.600 0.007 0.000 1.048 72 K CA 2.337 58.627 56.287 0.006 0.000 0.930 72 K CB 0.024 32.525 32.500 0.002 0.000 0.716 72 K HN 0.592 nan 8.250 nan 0.000 0.444 73 E N 0.749 120.952 120.200 0.006 0.000 2.204 73 E HA -0.150 4.201 4.350 0.000 0.000 0.195 73 E C 1.080 177.687 176.600 0.010 0.000 0.990 73 E CA 1.228 57.633 56.400 0.007 0.000 0.821 73 E CB 0.090 29.794 29.700 0.006 0.000 0.750 73 E HN 0.431 nan 8.360 nan 0.000 0.477 74 E N 0.256 120.463 120.200 0.012 0.000 2.489 74 E HA -0.035 4.315 4.350 0.000 0.000 0.193 74 E C 1.199 177.811 176.600 0.020 0.000 1.057 74 E CA 0.011 56.420 56.400 0.016 0.000 0.866 74 E CB 0.150 29.859 29.700 0.016 0.000 0.916 74 E HN 0.365 nan 8.360 nan 0.000 0.500 75 E N 0.783 120.994 120.200 0.018 0.000 2.046 75 E HA -0.137 4.214 4.350 0.000 0.000 0.190 75 E C 1.989 178.602 176.600 0.022 0.000 0.982 75 E CA 0.718 57.130 56.400 0.022 0.000 0.800 75 E CB 0.056 29.764 29.700 0.014 0.000 0.756 75 E HN 0.262 nan 8.360 nan 0.000 0.449 76 I N 1.622 122.202 120.570 0.017 0.000 2.163 76 I HA -0.206 3.964 4.170 0.000 0.000 0.243 76 I C -0.663 175.468 176.117 0.023 0.000 1.085 76 I CA 1.080 62.391 61.300 0.018 0.000 1.347 76 I CB -1.195 36.813 38.000 0.014 0.000 1.044 76 I HN 0.131 nan 8.210 nan 0.000 0.408 77 P HA -0.174 nan 4.420 nan 0.000 0.217 77 P C 1.921 179.241 177.300 0.035 0.000 1.151 77 P CA 1.211 64.328 63.100 0.028 0.000 0.828 77 P CB -0.099 31.617 31.700 0.026 0.000 0.788 78 L N -0.778 120.466 121.223 0.036 0.000 2.013 78 L HA -0.149 4.191 4.340 0.000 0.000 0.212 78 L C 2.300 179.200 176.870 0.050 0.000 1.073 78 L CA 2.263 57.129 54.840 0.044 0.000 0.753 78 L CB -1.248 40.839 42.059 0.046 0.000 0.890 78 L HN -0.151 nan 8.230 nan 0.000 0.432 79 M N -1.813 117.815 119.600 0.046 0.000 2.388 79 M HA -0.010 4.470 4.480 0.000 0.000 0.265 79 M C 2.019 178.345 176.300 0.043 0.000 1.088 79 M CA 1.255 56.584 55.300 0.049 0.000 1.134 79 M CB -1.261 31.363 32.600 0.041 0.000 1.384 79 M HN 0.272 nan 8.290 nan 0.000 0.447 80 T N 0.863 115.438 114.554 0.035 0.000 2.901 80 T HA 0.126 4.476 4.350 0.000 0.000 0.252 80 T C 1.972 176.690 174.700 0.030 0.000 1.035 80 T CA 0.799 62.916 62.100 0.029 0.000 1.142 80 T CB -0.022 68.860 68.868 0.024 0.000 0.869 80 T HN 0.271 nan 8.240 nan 0.000 0.442 81 L N 0.912 122.158 121.223 0.038 0.000 2.375 81 L HA 0.180 4.520 4.340 0.000 0.000 0.215 81 L C 0.865 177.769 176.870 0.056 0.000 1.108 81 L CA 0.122 54.989 54.840 0.045 0.000 0.830 81 L CB -0.250 41.841 42.059 0.053 0.000 0.959 81 L HN 0.034 nan 8.230 nan 0.000 0.457 82 S N -0.062 115.672 115.700 0.057 0.000 2.488 82 S HA 0.170 4.640 4.470 0.000 0.000 0.278 82 S C -0.106 174.529 174.600 0.059 0.000 1.259 82 S CA -0.436 57.804 58.200 0.067 0.000 1.061 82 S CB 0.403 63.644 63.200 0.068 0.000 0.910 82 S HN 0.196 nan 8.310 nan 0.000 0.491 83 C N 3.744 123.083 119.300 0.064 0.000 2.493 83 C HA 0.508 4.968 4.460 0.000 0.000 0.326 83 C C 0.620 175.645 174.990 0.059 0.000 1.200 83 C CA -1.082 57.961 59.018 0.041 0.000 1.739 83 C CB 0.387 28.128 27.740 0.001 0.000 2.300 83 C HN 0.777 nan 8.230 nan 0.000 0.500 84 I N 2.698 123.295 120.570 0.045 0.000 2.668 84 I HA 0.327 4.497 4.170 0.000 0.000 0.285 84 I C 1.390 177.540 176.117 0.054 0.000 1.168 84 I CA 1.941 63.273 61.300 0.053 0.000 1.424 84 I CB 0.072 38.096 38.000 0.041 0.000 1.377 84 I HN 1.100 nan 8.210 nan 0.000 0.560 85 G N 4.252 113.101 108.800 0.082 0.000 2.232 85 G HA2 -0.261 3.699 3.960 0.000 0.000 0.226 85 G HA3 -0.261 3.699 3.960 0.000 0.000 0.226 85 G C 0.229 175.263 174.900 0.223 0.000 0.996 85 G CA -0.293 44.855 45.100 0.081 0.000 0.626 85 G HN 0.658 nan 8.290 nan 0.000 0.509 86 N N 1.206 120.035 118.700 0.216 0.000 2.441 86 N HA 0.363 5.103 4.740 0.000 0.000 0.251 86 N C 0.213 175.899 175.510 0.293 0.000 1.242 86 N CA 0.211 53.415 53.050 0.256 0.000 0.898 86 N CB 0.538 39.142 38.487 0.195 0.000 1.100 86 N HN 0.529 nan 8.380 nan 0.000 0.443 87 E N 1.190 121.539 120.200 0.249 0.000 2.373 87 E HA 0.166 4.516 4.350 0.000 0.000 0.267 87 E C -1.223 175.376 176.600 -0.001 0.000 1.032 87 E CA -0.393 56.061 56.400 0.091 0.000 0.889 87 E CB 0.656 30.404 29.700 0.080 0.000 0.984 87 E HN 0.144 nan 8.360 nan 0.000 0.425 88 V N 5.478 125.324 119.914 -0.113 0.000 2.588 88 V HA 0.398 4.518 4.120 0.000 0.000 0.304 88 V C -0.625 175.472 176.094 0.005 0.000 1.042 88 V CA -0.782 61.489 62.300 -0.048 0.000 0.877 88 V CB 1.529 33.289 31.823 -0.105 0.000 0.996 88 V HN 0.542 nan 8.190 nan 0.000 0.425 89 I N 3.877 124.482 120.570 0.057 0.000 2.509 89 I HA 0.460 4.630 4.170 0.000 0.000 0.293 89 I C -0.081 176.087 176.117 0.085 0.000 1.020 89 I CA -0.676 60.668 61.300 0.073 0.000 1.088 89 I CB 2.020 40.033 38.000 0.021 0.000 1.267 89 I HN 0.284 nan 8.210 nan 0.000 0.430 90 V N 6.398 126.346 119.914 0.056 0.000 2.470 90 V HA 0.137 4.257 4.120 0.000 0.000 0.276 90 V C 0.913 176.988 176.094 -0.031 0.000 1.040 90 V CA 0.016 62.297 62.300 -0.032 0.000 1.008 90 V CB 0.862 32.586 31.823 -0.166 0.000 0.990 90 V HN 0.661 nan 8.190 nan 0.000 0.477 91 M N 3.722 123.308 119.600 -0.024 0.000 2.356 91 M HA 0.241 4.721 4.480 0.000 0.000 0.262 91 M C 0.447 176.730 176.300 -0.028 0.000 1.097 91 M CA 0.239 55.526 55.300 -0.021 0.000 0.991 91 M CB -0.016 32.579 32.600 -0.009 0.000 1.450 91 M HN 0.835 nan 8.290 nan 0.000 0.495 92 S N -1.683 113.992 115.700 -0.041 0.000 2.643 92 S HA 0.840 5.310 4.470 0.000 0.000 0.270 92 S C 0.068 174.636 174.600 -0.054 0.000 1.166 92 S CA -0.043 58.133 58.200 -0.040 0.000 0.815 92 S CB 1.628 64.809 63.200 -0.032 0.000 1.139 92 S HN 0.608 nan 8.310 nan 0.000 0.472 93 G N 1.119 109.891 108.800 -0.047 0.000 2.693 93 G HA2 -0.134 3.826 3.960 0.000 0.000 0.226 93 G HA3 -0.134 3.826 3.960 0.000 0.000 0.226 93 G C -0.218 174.648 174.900 -0.056 0.000 1.354 93 G CA 0.376 45.445 45.100 -0.052 0.000 0.873 93 G HN 0.794 nan 8.290 nan 0.000 0.562 94 D N 0.307 120.671 120.400 -0.059 0.000 2.317 94 D HA 0.200 4.840 4.640 0.000 0.000 0.211 94 D C 2.303 178.561 176.300 -0.070 0.000 0.966 94 D CA 1.396 55.362 54.000 -0.056 0.000 0.876 94 D CB -0.162 40.609 40.800 -0.049 0.000 0.927 94 D HN 0.881 nan 8.370 nan 0.000 0.519 95 A N 0.555 123.314 122.820 -0.102 0.000 2.379 95 A HA 0.020 4.340 4.320 0.000 0.000 0.236 95 A C 0.983 178.494 177.584 -0.121 0.000 1.272 95 A CA -0.323 51.635 52.037 -0.132 0.000 0.886 95 A CB -0.311 18.558 19.000 -0.219 0.000 0.962 95 A HN -0.035 nan 8.150 nan 0.000 0.504 96 K N 0.296 120.643 120.400 -0.087 0.000 2.491 96 K HA 0.207 4.527 4.320 0.000 0.000 0.279 96 K C 1.204 177.773 176.600 -0.052 0.000 1.026 96 K CA 1.187 57.435 56.287 -0.066 0.000 1.070 96 K CB -0.173 32.298 32.500 -0.048 0.000 0.887 96 K HN 0.770 nan 8.250 nan 0.000 0.481 97 G N 2.252 111.027 108.800 -0.042 0.000 2.234 97 G HA2 -0.248 3.712 3.960 0.000 0.000 0.235 97 G HA3 -0.248 3.712 3.960 0.000 0.000 0.235 97 G C -0.090 174.798 174.900 -0.020 0.000 0.997 97 G CA 0.156 45.241 45.100 -0.026 0.000 0.623 97 G HN 0.650 nan 8.290 nan 0.000 0.514 98 S N 1.036 116.712 115.700 -0.039 0.000 2.572 98 S HA 0.571 5.041 4.470 0.000 0.000 0.279 98 S C 0.583 175.227 174.600 0.074 0.000 1.341 98 S CA 0.012 58.205 58.200 -0.011 0.000 1.043 98 S CB 0.982 64.131 63.200 -0.086 0.000 0.887 98 S HN 0.558 nan 8.310 nan 0.000 0.516 99 R N 0.610 121.161 120.500 0.084 0.000 2.589 99 R HA 0.718 5.058 4.340 0.000 0.000 0.293 99 R C 0.415 176.679 176.300 -0.060 0.000 0.963 99 R CA -0.601 55.505 56.100 0.011 0.000 0.905 99 R CB 1.896 32.130 30.300 -0.109 0.000 1.144 99 R HN 0.739 nan 8.270 nan 0.000 0.459 100 G N 1.209 109.780 108.800 -0.381 0.000 2.911 100 G HA2 0.669 4.629 3.960 0.000 0.000 0.299 100 G HA3 0.669 4.629 3.960 0.000 0.000 0.299 100 G C -1.556 172.742 174.900 -1.004 0.000 1.283 100 G CA -0.551 44.068 45.100 -0.801 0.000 0.805 100 G HN 0.346 nan 8.290 nan 0.000 0.548 101 F N -0.636 119.182 119.950 -0.221 0.000 2.578 101 F HA 0.486 5.013 4.527 0.000 0.000 0.311 101 F C 0.144 175.888 175.800 -0.094 0.000 1.094 101 F CA -0.976 56.972 58.000 -0.087 0.000 0.923 101 F CB 2.625 41.617 39.000 -0.012 0.000 1.230 101 F HN 0.220 nan 8.300 nan 0.000 0.450 102 V N 1.725 121.742 119.914 0.172 0.000 2.521 102 V HA 0.072 4.192 4.120 0.000 0.000 0.286 102 V C 0.885 177.044 176.094 0.108 0.000 1.034 102 V CA 0.700 63.059 62.300 0.099 0.000 1.045 102 V CB 1.045 32.925 31.823 0.095 0.000 0.974 102 V HN 1.032 nan 8.190 nan 0.000 0.480 103 T N 0.855 115.457 114.554 0.082 0.000 3.015 103 T HA 0.493 4.843 4.350 0.000 0.000 0.250 103 T C 0.674 175.410 174.700 0.060 0.000 1.057 103 T CA 0.478 62.618 62.100 0.066 0.000 1.066 103 T CB 0.602 69.507 68.868 0.062 0.000 0.959 103 T HN 1.110 nan 8.240 nan 0.000 0.488 104 G N 0.755 109.599 108.800 0.073 0.000 2.340 104 G HA2 0.527 4.487 3.960 0.000 0.000 0.299 104 G HA3 0.527 4.487 3.960 0.000 0.000 0.299 104 G C -2.312 172.654 174.900 0.109 0.000 1.291 104 G CA -0.839 44.310 45.100 0.082 0.000 0.841 104 G HN 0.567 nan 8.290 nan 0.000 0.500 105 K N -0.868 119.615 120.400 0.137 0.000 2.551 105 K HA 0.645 4.965 4.320 0.000 0.000 0.269 105 K C -1.881 174.872 176.600 0.255 0.000 0.949 105 K CA -1.052 55.339 56.287 0.174 0.000 0.849 105 K CB 2.474 35.053 32.500 0.132 0.000 1.411 105 K HN 0.749 nan 8.250 nan 0.000 0.432 106 H N 0.457 119.604 119.070 0.129 0.000 2.924 106 H HA 0.349 4.905 4.556 0.000 0.000 0.333 106 H C -0.759 174.602 175.328 0.054 0.000 0.979 106 H CA -0.812 55.313 56.048 0.129 0.000 1.326 106 H CB 1.731 31.566 29.762 0.121 0.000 1.600 106 H HN 0.911 nan 8.280 nan 0.000 0.520 107 G N 1.848 110.710 108.800 0.104 0.000 2.507 107 G HA2 0.460 4.420 3.960 0.000 0.000 0.271 107 G HA3 0.460 4.420 3.960 0.000 0.000 0.271 107 G C 0.618 175.385 174.900 -0.222 0.000 1.189 107 G CA 0.385 45.461 45.100 -0.040 0.000 0.859 107 G HN 1.030 nan 8.290 nan 0.000 0.542 108 G N -0.628 108.060 108.800 -0.186 0.000 3.146 108 G HA2 -0.188 3.772 3.960 0.000 0.000 0.242 108 G HA3 -0.188 3.772 3.960 0.000 0.000 0.242 108 G C 1.569 176.312 174.900 -0.262 0.000 1.853 108 G CA 1.172 46.147 45.100 -0.208 0.000 1.465 108 G HN 1.932 nan 8.290 nan 0.000 0.537 109 V N -0.909 118.745 119.914 -0.434 0.000 2.759 109 V HA 0.150 4.270 4.120 0.000 0.000 0.256 109 V C 1.020 176.881 176.094 -0.389 0.000 1.080 109 V CA 1.893 63.916 62.300 -0.461 0.000 1.101 109 V CB -1.040 30.334 31.823 -0.749 0.000 0.698 109 V HN 1.364 nan 8.190 nan 0.000 0.477 110 N N 1.038 119.546 118.700 -0.321 0.000 2.663 110 N HA -0.181 4.559 4.740 0.000 0.000 0.263 110 N C -0.365 175.188 175.510 0.073 0.000 1.109 110 N CA 1.131 54.123 53.050 -0.097 0.000 0.701 110 N CB -2.091 36.374 38.487 -0.036 0.000 0.879 110 N HN 0.914 nan 8.380 nan 0.000 0.550 111 H N -1.196 117.866 119.070 -0.014 0.000 2.469 111 H HA 0.543 5.100 4.556 0.000 0.000 0.342 111 H C -0.033 175.335 175.328 0.067 0.000 1.115 111 H CA -1.082 54.983 56.048 0.028 0.000 1.204 111 H CB 1.631 31.418 29.762 0.041 0.000 1.492 111 H HN -0.068 nan 8.280 nan 0.000 0.499 112 V N 5.190 125.207 119.914 0.172 0.000 2.439 112 V HA 0.178 4.298 4.120 0.000 0.000 0.282 112 V C 0.022 176.176 176.094 0.100 0.000 1.039 112 V CA -0.572 61.802 62.300 0.123 0.000 0.913 112 V CB 1.201 33.075 31.823 0.087 0.000 0.983 112 V HN 0.486 nan 8.190 nan 0.000 0.460 113 L N 5.492 126.776 121.223 0.101 0.000 2.309 113 L HA 0.750 5.090 4.340 0.000 0.000 0.282 113 L C -0.722 176.174 176.870 0.042 0.000 1.036 113 L CA -0.700 54.186 54.840 0.076 0.000 0.806 113 L CB 1.750 43.867 42.059 0.098 0.000 1.220 113 L HN 0.331 nan 8.230 nan 0.000 0.429 114 V N 0.834 120.753 119.914 0.008 0.000 2.760 114 V HA 0.268 4.388 4.120 0.000 0.000 0.309 114 V C -0.973 175.042 176.094 -0.132 0.000 1.077 114 V CA -0.723 61.519 62.300 -0.096 0.000 0.910 114 V CB 1.999 33.700 31.823 -0.203 0.000 1.008 114 V HN 0.720 nan 8.190 nan 0.000 0.424 115 H N 3.857 122.779 119.070 -0.248 0.000 2.519 115 H HA 0.693 5.249 4.556 0.000 0.000 0.316 115 H C -1.410 173.690 175.328 -0.379 0.000 1.065 115 H CA -0.300 55.648 56.048 -0.166 0.000 1.264 115 H CB 0.717 30.474 29.762 -0.009 0.000 1.413 115 H HN 0.438 nan 8.280 nan 0.000 0.465 116 F N 2.196 121.857 119.950 -0.482 0.000 2.507 116 F HA 0.267 4.794 4.527 0.000 0.000 0.327 116 F C 0.495 175.952 175.800 -0.571 0.000 1.068 116 F CA -1.173 56.590 58.000 -0.396 0.000 0.965 116 F CB 1.076 39.949 39.000 -0.212 0.000 1.192 116 F HN 0.470 nan 8.300 nan 0.000 0.476 117 E N 1.037 121.200 120.200 -0.063 0.000 2.459 117 E HA -0.114 4.236 4.350 0.000 0.000 0.264 117 E C 1.093 177.692 176.600 -0.002 0.000 1.055 117 E CA 0.280 56.679 56.400 -0.001 0.000 0.957 117 E CB 0.381 30.126 29.700 0.076 0.000 0.952 117 E HN 0.778 nan 8.360 nan 0.000 0.448 118 E N 1.738 121.955 120.200 0.027 0.000 2.118 118 E HA -0.241 4.109 4.350 0.000 0.000 0.195 118 E C 0.950 177.572 176.600 0.037 0.000 0.992 118 E CA 1.451 57.875 56.400 0.040 0.000 0.804 118 E CB 0.239 29.978 29.700 0.064 0.000 0.741 118 E HN 0.393 nan 8.360 nan 0.000 0.458 119 E N 0.048 120.266 120.200 0.029 0.000 2.085 119 E HA -0.185 4.165 4.350 0.000 0.000 0.194 119 E C 2.100 178.699 176.600 -0.002 0.000 0.994 119 E CA 1.299 57.709 56.400 0.016 0.000 0.801 119 E CB -0.311 29.398 29.700 0.014 0.000 0.743 119 E HN 0.124 nan 8.360 nan 0.000 0.453 120 V N 1.089 120.993 119.914 -0.017 0.000 2.392 120 V HA -0.257 3.863 4.120 0.000 0.000 0.249 120 V C 2.183 178.229 176.094 -0.080 0.000 1.059 120 V CA 1.486 63.741 62.300 -0.076 0.000 1.051 120 V CB -0.519 31.232 31.823 -0.120 0.000 0.658 120 V HN 0.282 nan 8.190 nan 0.000 0.455 121 L N 0.366 121.580 121.223 -0.015 0.000 2.046 121 L HA -0.099 4.241 4.340 0.000 0.000 0.208 121 L C 2.645 179.590 176.870 0.126 0.000 1.077 121 L CA 1.770 56.628 54.840 0.030 0.000 0.747 121 L CB -1.243 40.874 42.059 0.098 0.000 0.896 121 L HN 0.490 nan 8.230 nan 0.000 0.432 122 G N 0.020 108.883 108.800 0.104 0.000 2.479 122 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 122 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 122 G C 1.661 176.575 174.900 0.024 0.000 1.115 122 G CA 0.476 45.615 45.100 0.066 0.000 0.757 122 G HN 0.372 nan 8.290 nan 0.000 0.560 123 K N -0.627 119.766 120.400 -0.012 0.000 2.356 123 K HA 0.268 4.588 4.320 0.000 0.000 0.195 123 K C 0.668 177.234 176.600 -0.056 0.000 1.037 123 K CA -0.299 55.964 56.287 -0.040 0.000 1.014 123 K CB 0.199 32.660 32.500 -0.064 0.000 0.815 123 K HN 0.234 nan 8.250 nan 0.000 0.507 124 L N 1.282 122.464 121.223 -0.068 0.000 2.452 124 L HA 0.190 4.530 4.340 0.000 0.000 0.267 124 L C -0.137 176.708 176.870 -0.043 0.000 1.188 124 L CA -0.403 54.376 54.840 -0.101 0.000 0.821 124 L CB 0.467 42.427 42.059 -0.165 0.000 1.102 124 L HN 0.055 nan 8.230 nan 0.000 0.470 125 M N 1.480 121.047 119.600 -0.056 0.000 2.446 125 M HA 0.400 4.880 4.480 0.000 0.000 0.294 125 M C -0.952 175.322 176.300 -0.044 0.000 1.158 125 M CA -0.542 54.739 55.300 -0.032 0.000 0.899 125 M CB 1.901 34.484 32.600 -0.028 0.000 1.687 125 M HN 0.119 nan 8.290 nan 0.000 0.455 126 V N 4.894 124.788 119.914 -0.034 0.000 2.694 126 V HA 0.363 4.483 4.120 0.000 0.000 0.306 126 V C 1.326 177.398 176.094 -0.037 0.000 1.054 126 V CA 1.861 64.135 62.300 -0.042 0.000 1.161 126 V CB 0.088 31.892 31.823 -0.032 0.000 0.916 126 V HN 1.189 nan 8.190 nan 0.000 0.490 127 G N 3.565 112.341 108.800 -0.041 0.000 2.234 127 G HA2 -0.193 3.767 3.960 0.000 0.000 0.235 127 G HA3 -0.193 3.767 3.960 0.000 0.000 0.235 127 G C -0.043 174.836 174.900 -0.035 0.000 0.997 127 G CA 0.036 45.116 45.100 -0.033 0.000 0.623 127 G HN 0.691 nan 8.290 nan 0.000 0.514 128 D N 1.667 122.040 120.400 -0.044 0.000 2.443 128 D HA 0.373 5.013 4.640 0.000 0.000 0.239 128 D C 0.854 177.131 176.300 -0.038 0.000 1.136 128 D CA 0.419 54.389 54.000 -0.049 0.000 0.879 128 D CB 0.613 41.368 40.800 -0.074 0.000 1.195 128 D HN 0.401 nan 8.370 nan 0.000 0.443 129 K N 1.838 122.219 120.400 -0.030 0.000 2.298 129 K HA 0.325 4.645 4.320 0.000 0.000 0.280 129 K C -0.185 176.411 176.600 -0.007 0.000 1.032 129 K CA -0.381 55.896 56.287 -0.016 0.000 0.958 129 K CB 1.104 33.595 32.500 -0.014 0.000 0.978 129 K HN 0.282 nan 8.250 nan 0.000 0.472 130 I N 3.585 124.161 120.570 0.011 0.000 2.545 130 I HA 0.263 4.433 4.170 0.000 0.000 0.292 130 I C -0.857 175.281 176.117 0.035 0.000 1.040 130 I CA -0.977 60.346 61.300 0.038 0.000 1.068 130 I CB 1.515 39.553 38.000 0.063 0.000 1.251 130 I HN 0.452 nan 8.210 nan 0.000 0.424 131 L N 7.543 128.791 121.223 0.041 0.000 2.305 131 L HA 0.612 4.952 4.340 0.000 0.000 0.284 131 L C -0.909 175.985 176.870 0.040 0.000 1.013 131 L CA -0.014 54.846 54.840 0.033 0.000 0.819 131 L CB 1.032 43.104 42.059 0.022 0.000 1.227 131 L HN 0.391 nan 8.230 nan 0.000 0.417 132 I N 5.161 125.756 120.570 0.042 0.000 2.339 132 I HA 0.327 4.497 4.170 0.000 0.000 0.290 132 I C 0.091 176.241 176.117 0.054 0.000 0.994 132 I CA -0.504 60.826 61.300 0.050 0.000 1.191 132 I CB 1.113 39.148 38.000 0.057 0.000 1.343 132 I HN 0.459 nan 8.210 nan 0.000 0.458 133 K N 6.361 126.796 120.400 0.059 0.000 2.150 133 K HA 0.451 4.771 4.320 0.000 0.000 0.261 133 K C -0.107 176.563 176.600 0.116 0.000 1.127 133 K CA -0.334 55.988 56.287 0.058 0.000 0.989 133 K CB 0.728 33.243 32.500 0.026 0.000 1.475 133 K HN 0.694 nan 8.250 nan 0.000 0.391 134 A N 2.756 125.647 122.820 0.118 0.000 2.450 134 A HA 0.259 4.580 4.320 0.000 0.000 0.255 134 A C -1.105 176.639 177.584 0.267 0.000 1.096 134 A CA -0.064 52.068 52.037 0.158 0.000 0.778 134 A CB 0.033 19.098 19.000 0.109 0.000 1.031 134 A HN 0.760 nan 8.150 nan 0.000 0.494 135 W N 1.794 123.105 121.300 0.018 0.000 3.775 135 W HA 0.511 5.171 4.660 0.000 0.000 0.315 135 W C 0.246 176.765 176.519 -0.001 0.000 1.169 135 W CA -0.040 57.311 57.345 0.010 0.000 1.266 135 W CB 1.043 30.513 29.460 0.017 0.000 1.269 135 W HN 1.451 nan 8.180 nan 0.000 0.471 136 G N 2.999 111.673 108.800 -0.211 0.000 3.511 136 G HA2 -0.101 3.859 3.960 0.000 0.000 0.218 136 G HA3 -0.101 3.859 3.960 0.000 0.000 0.218 136 G C -0.087 174.678 174.900 -0.225 0.000 1.001 136 G CA -0.654 44.224 45.100 -0.371 0.000 0.877 136 G HN 0.265 nan 8.290 nan 0.000 0.450 137 Q N 0.691 120.428 119.800 -0.105 0.000 2.332 137 Q HA 0.462 4.802 4.340 0.000 0.000 0.263 137 Q C 1.262 177.221 176.000 -0.069 0.000 0.979 137 Q CA 1.165 56.922 55.803 -0.077 0.000 0.885 137 Q CB 1.115 29.836 28.738 -0.028 0.000 1.218 137 Q HN 1.439 nan 8.270 nan 0.000 0.405 138 G N 1.244 109.997 108.800 -0.077 0.000 2.194 138 G HA2 -0.268 3.692 3.960 0.000 0.000 0.236 138 G HA3 -0.268 3.692 3.960 0.000 0.000 0.236 138 G C -0.117 174.723 174.900 -0.099 0.000 0.987 138 G CA 0.015 45.077 45.100 -0.064 0.000 0.635 138 G HN 0.479 nan 8.290 nan 0.000 0.520 139 L N 1.602 122.726 121.223 -0.166 0.000 2.540 139 L HA 0.530 4.870 4.340 0.000 0.000 0.276 139 L C 0.399 177.162 176.870 -0.178 0.000 1.212 139 L CA 0.581 55.291 54.840 -0.217 0.000 0.893 139 L CB 0.273 42.121 42.059 -0.351 0.000 1.138 139 L HN 0.262 nan 8.230 nan 0.000 0.491 140 K N 5.771 126.088 120.400 -0.137 0.000 2.316 140 K HA 0.481 4.802 4.320 0.000 0.000 0.251 140 K C -1.210 175.344 176.600 -0.076 0.000 0.934 140 K CA -0.793 55.437 56.287 -0.095 0.000 0.802 140 K CB 1.711 34.180 32.500 -0.051 0.000 1.171 140 K HN 0.508 nan 8.250 nan 0.000 0.426 141 L N 4.915 126.116 121.223 -0.037 0.000 2.312 141 L HA 0.169 4.509 4.340 0.000 0.000 0.287 141 L C 1.228 178.125 176.870 0.045 0.000 1.091 141 L CA -0.224 54.644 54.840 0.047 0.000 0.846 141 L CB 0.099 42.240 42.059 0.137 0.000 1.219 141 L HN 0.590 nan 8.230 nan 0.000 0.439 142 L N 1.940 123.174 121.223 0.019 0.000 2.191 142 L HA -0.144 4.196 4.340 0.000 0.000 0.212 142 L C 1.382 178.218 176.870 -0.056 0.000 1.103 142 L CA 1.009 55.842 54.840 -0.012 0.000 0.769 142 L CB -0.160 41.893 42.059 -0.009 0.000 0.908 142 L HN 0.681 nan 8.230 nan 0.000 0.438 143 D N -1.757 118.576 120.400 -0.111 0.000 2.340 143 D HA 0.018 4.658 4.640 0.000 0.000 0.220 143 D C 0.438 176.371 176.300 -0.611 0.000 1.039 143 D CA 0.645 54.442 54.000 -0.339 0.000 0.866 143 D CB 0.225 40.777 40.800 -0.413 0.000 0.913 143 D HN 0.431 nan 8.370 nan 0.000 0.523 144 H N 0.202 119.275 119.070 0.004 0.000 2.429 144 H HA 0.157 4.713 4.556 0.000 0.000 0.231 144 H C -1.792 173.530 175.328 -0.009 0.000 1.416 144 H CA -1.198 54.850 56.048 -0.000 0.000 1.443 144 H CB 1.484 31.249 29.762 0.005 0.000 1.591 144 H HN -0.019 nan 8.280 nan 0.000 0.507 145 P HA -0.108 nan 4.420 nan 0.000 0.225 145 P C 0.637 177.956 177.300 0.031 0.000 1.148 145 P CA 0.943 64.061 63.100 0.030 0.000 0.779 145 P CB 0.543 32.248 31.700 0.009 0.000 0.780 146 D N -0.636 119.790 120.400 0.044 0.000 2.339 146 D HA 0.072 4.712 4.640 0.000 0.000 0.217 146 D C 0.226 176.534 176.300 0.013 0.000 1.050 146 D CA 0.235 54.251 54.000 0.026 0.000 0.856 146 D CB 0.643 41.458 40.800 0.026 0.000 0.922 146 D HN 0.065 nan 8.370 nan 0.000 0.518 147 V N 2.611 122.540 119.914 0.026 0.000 2.350 147 V HA 0.143 4.263 4.120 0.000 0.000 0.276 147 V C 0.259 176.334 176.094 -0.031 0.000 1.028 147 V CA -0.718 61.578 62.300 -0.006 0.000 0.860 147 V CB 1.637 33.456 31.823 -0.006 0.000 0.990 147 V HN -0.174 nan 8.190 nan 0.000 0.453 148 K N 4.231 124.591 120.400 -0.066 0.000 2.143 148 K HA 0.663 4.983 4.320 0.000 0.000 0.272 148 K C -0.367 176.167 176.600 -0.110 0.000 1.001 148 K CA -0.387 55.840 56.287 -0.100 0.000 0.915 148 K CB 2.158 34.568 32.500 -0.150 0.000 1.047 148 K HN 0.558 nan 8.250 nan 0.000 0.458 149 V N -0.321 119.504 119.914 -0.148 0.000 2.864 149 V HA 0.798 4.918 4.120 0.000 0.000 0.314 149 V C -0.299 175.680 176.094 -0.191 0.000 1.073 149 V CA -1.075 61.109 62.300 -0.194 0.000 0.956 149 V CB 1.685 33.291 31.823 -0.361 0.000 1.023 149 V HN 0.938 nan 8.190 nan 0.000 0.435 150 M N 0.873 120.371 119.600 -0.170 0.000 2.895 150 M HA 0.612 5.092 4.480 0.000 0.000 0.271 150 M C -0.445 175.794 176.300 -0.102 0.000 1.174 150 M CA -0.613 54.606 55.300 -0.135 0.000 0.816 150 M CB 1.869 34.409 32.600 -0.100 0.000 1.647 150 M HN 0.617 nan 8.290 nan 0.000 0.506 151 N N -0.240 118.413 118.700 -0.078 0.000 2.753 151 N HA -0.167 4.573 4.740 0.000 0.000 0.251 151 N C -1.062 174.426 175.510 -0.037 0.000 1.097 151 N CA 1.456 54.484 53.050 -0.036 0.000 0.786 151 N CB -1.269 37.215 38.487 -0.004 0.000 1.137 151 N HN 0.760 nan 8.380 nan 0.000 0.566 152 I N 0.415 120.931 120.570 -0.089 0.000 2.569 152 I HA 0.187 4.358 4.170 0.000 0.000 0.290 152 I C -0.430 175.592 176.117 -0.159 0.000 1.088 152 I CA -0.835 60.419 61.300 -0.077 0.000 1.047 152 I CB 1.554 39.539 38.000 -0.025 0.000 1.237 152 I HN -0.040 nan 8.210 nan 0.000 0.421 153 D N 8.831 129.169 120.400 -0.103 0.000 2.472 153 D HA 0.039 4.680 4.640 0.000 0.000 0.248 153 D C -1.831 174.316 176.300 -0.254 0.000 1.174 153 D CA -0.900 53.007 54.000 -0.155 0.000 0.883 153 D CB 1.774 42.594 40.800 0.033 0.000 1.149 153 D HN 0.316 nan 8.370 nan 0.000 0.488 154 P HA -0.102 nan 4.420 nan 0.000 0.218 154 P C 0.645 177.835 177.300 -0.183 0.000 1.148 154 P CA 0.781 63.604 63.100 -0.461 0.000 0.822 154 P CB 0.354 31.559 31.700 -0.825 0.000 0.784 155 D N -1.044 119.302 120.400 -0.090 0.000 2.149 155 D HA -0.099 4.541 4.640 0.000 0.000 0.201 155 D C 1.826 178.090 176.300 -0.060 0.000 0.972 155 D CA 0.800 54.808 54.000 0.015 0.000 0.835 155 D CB -0.764 40.137 40.800 0.168 0.000 0.966 155 D HN 0.066 nan 8.370 nan 0.000 0.476 156 L N 0.077 121.268 121.223 -0.053 0.000 2.093 156 L HA -0.062 4.278 4.340 0.000 0.000 0.208 156 L C 2.014 178.802 176.870 -0.136 0.000 1.085 156 L CA 1.235 56.010 54.840 -0.109 0.000 0.755 156 L CB -0.718 41.295 42.059 -0.077 0.000 0.904 156 L HN -0.088 nan 8.230 nan 0.000 0.435 157 F N 0.964 120.782 119.950 -0.220 0.000 2.161 157 F HA -0.229 4.298 4.527 0.000 0.000 0.300 157 F C 2.245 177.898 175.800 -0.246 0.000 1.089 157 F CA 2.027 59.898 58.000 -0.215 0.000 1.282 157 F CB -0.221 38.657 39.000 -0.203 0.000 1.010 157 F HN 0.261 nan 8.300 nan 0.000 0.485 158 E N -0.351 119.685 120.200 -0.273 0.000 2.418 158 E HA -0.130 4.220 4.350 0.000 0.000 0.197 158 E C 1.464 177.814 176.600 -0.416 0.000 1.026 158 E CA 0.593 56.699 56.400 -0.489 0.000 0.862 158 E CB -0.053 29.201 29.700 -0.745 0.000 0.799 158 E HN 0.470 nan 8.360 nan 0.000 0.518 159 K N 0.068 120.215 120.400 -0.422 0.000 2.358 159 K HA 0.166 4.486 4.320 0.000 0.000 0.197 159 K C 1.309 177.441 176.600 -0.781 0.000 1.025 159 K CA -0.075 55.913 56.287 -0.498 0.000 1.104 159 K CB 0.552 32.733 32.500 -0.532 0.000 0.855 159 K HN 0.097 nan 8.250 nan 0.000 0.531 160 L N 0.167 121.010 121.223 -0.633 0.000 2.552 160 L HA 0.053 4.393 4.340 0.000 0.000 0.227 160 L C 1.065 177.759 176.870 -0.293 0.000 1.146 160 L CA 0.582 55.102 54.840 -0.533 0.000 0.858 160 L CB -0.239 41.582 42.059 -0.396 0.000 0.969 160 L HN 0.428 nan 8.230 nan 0.000 0.451 161 G N 0.902 109.555 108.800 -0.246 0.000 2.136 161 G HA2 -0.281 3.679 3.960 0.000 0.000 0.242 161 G HA3 -0.281 3.679 3.960 0.000 0.000 0.242 161 G C 0.223 175.050 174.900 -0.122 0.000 0.989 161 G CA -0.246 44.779 45.100 -0.126 0.000 0.682 161 G HN 0.289 nan 8.290 nan 0.000 0.522 162 I N 0.449 120.902 120.570 -0.196 0.000 2.556 162 I HA 0.266 4.436 4.170 0.000 0.000 0.284 162 I C 0.739 176.802 176.117 -0.090 0.000 1.114 162 I CA 0.525 61.726 61.300 -0.165 0.000 1.418 162 I CB 0.916 38.733 38.000 -0.306 0.000 1.394 162 I HN 0.173 nan 8.210 nan 0.000 0.552 163 Q N 5.539 125.326 119.800 -0.021 0.000 2.310 163 Q HA 0.272 4.612 4.340 0.000 0.000 0.270 163 Q C -0.852 175.194 176.000 0.076 0.000 1.025 163 Q CA -0.644 55.160 55.803 0.003 0.000 0.772 163 Q CB 2.480 31.192 28.738 -0.042 0.000 1.253 163 Q HN 0.512 nan 8.270 nan 0.000 0.450 164 E N 3.551 123.788 120.200 0.062 0.000 2.194 164 E HA 0.207 4.557 4.350 0.000 0.000 0.284 164 E C -1.184 175.481 176.600 0.108 0.000 1.035 164 E CA -0.158 56.299 56.400 0.095 0.000 0.836 164 E CB 0.763 30.534 29.700 0.119 0.000 1.070 164 E HN 0.301 nan 8.360 nan 0.000 0.401 165 K N 4.485 124.980 120.400 0.160 0.000 2.581 165 K HA 0.153 4.473 4.320 0.000 0.000 0.249 165 K C -1.036 175.645 176.600 0.135 0.000 0.966 165 K CA -0.495 55.863 56.287 0.118 0.000 0.811 165 K CB 0.633 33.164 32.500 0.053 0.000 1.223 165 K HN 0.762 nan 8.250 nan 0.000 0.438 166 N N 2.798 121.552 118.700 0.090 0.000 2.714 166 N HA -0.257 4.483 4.740 0.000 0.000 0.252 166 N C 0.487 176.049 175.510 0.086 0.000 1.014 166 N CA 0.912 54.007 53.050 0.076 0.000 0.735 166 N CB -0.874 37.652 38.487 0.065 0.000 0.924 166 N HN 1.068 nan 8.380 nan 0.000 0.540 167 G N -1.288 107.584 108.800 0.119 0.000 2.184 167 G HA2 -0.381 3.579 3.960 0.000 0.000 0.264 167 G HA3 -0.381 3.579 3.960 0.000 0.000 0.264 167 G C -0.007 174.979 174.900 0.143 0.000 0.975 167 G CA 0.946 46.147 45.100 0.168 0.000 0.642 167 G HN 0.510 nan 8.290 nan 0.000 0.536 168 K N -0.390 120.049 120.400 0.066 0.000 2.259 168 K HA 0.712 5.032 4.320 0.000 0.000 0.249 168 K C -0.137 176.399 176.600 -0.107 0.000 0.942 168 K CA -0.944 55.304 56.287 -0.066 0.000 0.816 168 K CB 1.869 34.290 32.500 -0.132 0.000 1.155 168 K HN 0.147 nan 8.250 nan 0.000 0.428 169 I N 3.449 123.893 120.570 -0.210 0.000 2.307 169 I HA 0.172 4.342 4.170 0.000 0.000 0.289 169 I C -0.082 175.929 176.117 -0.177 0.000 1.021 169 I CA -0.607 60.593 61.300 -0.166 0.000 1.224 169 I CB 0.553 38.421 38.000 -0.220 0.000 1.376 169 I HN 0.385 nan 8.210 nan 0.000 0.470 170 H N 5.946 124.974 119.070 -0.070 0.000 2.562 170 H HA 0.420 4.976 4.556 0.000 0.000 0.314 170 H C -0.701 174.587 175.328 -0.067 0.000 1.079 170 H CA -0.496 55.518 56.048 -0.057 0.000 1.349 170 H CB 2.051 31.786 29.762 -0.045 0.000 1.432 170 H HN 0.235 nan 8.280 nan 0.000 0.479 171 V N 6.026 125.955 119.914 0.025 0.000 2.443 171 V HA 0.190 4.310 4.120 0.000 0.000 0.293 171 V C -2.296 173.796 176.094 -0.003 0.000 1.021 171 V CA -2.035 60.257 62.300 -0.014 0.000 0.848 171 V CB 1.675 33.478 31.823 -0.034 0.000 0.998 171 V HN 0.627 nan 8.190 nan 0.000 0.424 172 P HA 0.262 nan 4.420 nan 0.000 0.271 172 P C -0.598 176.701 177.300 -0.003 0.000 1.226 172 P CA 0.185 63.285 63.100 -0.000 0.000 0.765 172 P CB 0.911 32.612 31.700 0.002 0.000 0.835 173 V N 1.393 121.305 119.914 -0.003 0.000 3.078 173 V HA 0.459 4.579 4.120 0.000 0.000 0.311 173 V C 0.919 177.008 176.094 -0.008 0.000 1.138 173 V CA -0.659 61.637 62.300 -0.007 0.000 1.007 173 V CB 1.825 33.639 31.823 -0.015 0.000 1.045 173 V HN 0.288 nan 8.190 nan 0.000 0.432 174 V N -1.171 118.737 119.914 -0.009 0.000 3.235 174 V HA 0.799 4.919 4.120 0.000 0.000 0.259 174 V C 0.725 176.809 176.094 -0.016 0.000 1.133 174 V CA 1.005 63.299 62.300 -0.010 0.000 1.128 174 V CB -0.354 31.465 31.823 -0.007 0.000 0.757 174 V HN 2.062 nan 8.190 nan 0.000 0.469 175 A N -0.201 122.605 122.820 -0.022 0.000 2.608 175 A HA 0.731 5.051 4.320 0.000 0.000 0.292 175 A C -1.088 176.473 177.584 -0.040 0.000 1.066 175 A CA -0.940 51.079 52.037 -0.030 0.000 0.676 175 A CB 1.311 20.292 19.000 -0.031 0.000 1.277 175 A HN 0.270 nan 8.150 nan 0.000 0.413 176 K N 1.430 121.803 120.400 -0.045 0.000 2.425 176 K HA 0.567 4.887 4.320 0.000 0.000 0.259 176 K C -1.294 175.258 176.600 -0.079 0.000 0.978 176 K CA -0.070 56.184 56.287 -0.056 0.000 0.883 176 K CB 1.541 34.014 32.500 -0.043 0.000 1.110 176 K HN 0.560 nan 8.250 nan 0.000 0.436 177 I N 5.106 125.612 120.570 -0.107 0.000 2.331 177 I HA 0.228 4.398 4.170 0.000 0.000 0.292 177 I C -2.139 173.858 176.117 -0.200 0.000 0.998 177 I CA -2.463 58.746 61.300 -0.153 0.000 1.267 177 I CB 1.110 39.010 38.000 -0.167 0.000 1.386 177 I HN 0.273 nan 8.210 nan 0.000 0.476 178 P HA 0.070 nan 4.420 nan 0.000 0.272 178 P C 0.407 177.486 177.300 -0.369 0.000 1.223 178 P CA -0.183 62.731 63.100 -0.309 0.000 0.784 178 P CB 0.872 32.266 31.700 -0.510 0.000 0.923 179 A N 2.728 125.418 122.820 -0.217 0.000 1.903 179 A HA -0.266 4.054 4.320 0.000 0.000 0.219 179 A C 1.917 179.442 177.584 -0.099 0.000 1.191 179 A CA 2.057 53.974 52.037 -0.201 0.000 0.638 179 A CB -1.929 17.252 19.000 0.303 0.000 0.823 179 A HN 0.815 nan 8.150 nan 0.000 0.451 180 H N -2.440 116.632 119.070 0.005 0.000 2.521 180 H HA 0.050 4.606 4.556 0.000 0.000 0.286 180 H C 1.227 176.551 175.328 -0.008 0.000 1.034 180 H CA 1.191 57.244 56.048 0.009 0.000 1.278 180 H CB -0.414 29.345 29.762 -0.005 0.000 1.386 180 H HN 0.369 nan 8.280 nan 0.000 0.567 181 M N 0.824 120.283 119.600 -0.234 0.000 2.561 181 M HA 0.159 4.639 4.480 0.000 0.000 0.238 181 M C 0.121 176.357 176.300 -0.106 0.000 1.131 181 M CA 0.185 55.408 55.300 -0.129 0.000 1.046 181 M CB -0.118 32.362 32.600 -0.199 0.000 1.532 181 M HN 0.169 nan 8.290 nan 0.000 0.497 182 M N -0.439 119.102 119.600 -0.099 0.000 2.264 182 M HA 0.479 4.959 4.480 0.000 0.000 0.352 182 M C 0.988 177.331 176.300 0.072 0.000 1.173 182 M CA -0.124 55.130 55.300 -0.077 0.000 1.075 182 M CB 0.923 33.470 32.600 -0.088 0.000 1.621 182 M HN 0.159 nan 8.290 nan 0.000 0.457 183 G N 0.766 109.599 108.800 0.054 0.000 3.244 183 G HA2 0.192 4.152 3.960 0.000 0.000 0.197 183 G HA3 0.192 4.152 3.960 0.000 0.000 0.197 183 G C -0.494 174.462 174.900 0.093 0.000 1.531 183 G CA -0.210 44.929 45.100 0.065 0.000 0.747 183 G HN 0.608 nan 8.290 nan 0.000 0.763 184 S N 0.259 115.938 115.700 -0.035 0.000 2.546 184 S HA 0.413 4.883 4.470 0.000 0.000 0.290 184 S C 1.315 175.988 174.600 0.121 0.000 1.290 184 S CA 1.436 59.594 58.200 -0.071 0.000 1.069 184 S CB 0.049 62.997 63.200 -0.421 0.000 0.846 184 S HN 2.142 nan 8.310 nan 0.000 0.495 185 G N 4.233 113.106 108.800 0.122 0.000 2.238 185 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 185 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 185 G C 0.234 175.166 174.900 0.054 0.000 0.996 185 G CA -0.149 45.035 45.100 0.140 0.000 0.632 185 G HN 0.776 nan 8.290 nan 0.000 0.503 186 I N 1.753 122.389 120.570 0.110 0.000 2.826 186 I HA 0.286 4.456 4.170 0.000 0.000 0.295 186 I C 1.773 177.872 176.117 -0.030 0.000 1.213 186 I CA 2.150 63.453 61.300 0.006 0.000 1.436 186 I CB 0.399 38.460 38.000 0.101 0.000 1.348 186 I HN 1.153 nan 8.210 nan 0.000 0.570 187 G N 4.039 112.790 108.800 -0.081 0.000 2.176 187 G HA2 -0.188 3.772 3.960 0.000 0.000 0.232 187 G HA3 -0.188 3.772 3.960 0.000 0.000 0.232 187 G C 0.407 175.281 174.900 -0.043 0.000 0.986 187 G CA -0.114 44.956 45.100 -0.050 0.000 0.643 187 G HN 1.023 nan 8.290 nan 0.000 0.522 188 A N 0.707 123.493 122.820 -0.056 0.000 2.483 188 A HA 0.619 4.939 4.320 0.000 0.000 0.238 188 A C 1.831 179.394 177.584 -0.036 0.000 1.070 188 A CA 1.298 53.314 52.037 -0.035 0.000 0.770 188 A CB 0.272 19.253 19.000 -0.031 0.000 1.008 188 A HN 1.611 nan 8.150 nan 0.000 0.497 189 S N 0.513 116.203 115.700 -0.016 0.000 2.423 189 S HA 0.051 4.521 4.470 0.000 0.000 0.231 189 S C 0.847 175.450 174.600 0.005 0.000 1.014 189 S CA 0.978 59.176 58.200 -0.005 0.000 0.965 189 S CB -0.213 62.988 63.200 0.001 0.000 0.785 189 S HN 1.130 nan 8.310 nan 0.000 0.495 190 S N 0.602 116.299 115.700 -0.004 0.000 2.619 190 S HA 0.450 4.920 4.470 0.000 0.000 0.280 190 S C 0.748 175.332 174.600 -0.027 0.000 1.150 190 S CA -0.213 57.986 58.200 -0.001 0.000 0.978 190 S CB 1.587 64.796 63.200 0.016 0.000 1.041 190 S HN 0.365 nan 8.310 nan 0.000 0.485 191 S N 3.736 119.405 115.700 -0.053 0.000 2.469 191 S HA -0.046 4.424 4.470 0.000 0.000 0.238 191 S C 1.721 176.307 174.600 -0.024 0.000 0.998 191 S CA 0.822 58.986 58.200 -0.060 0.000 0.957 191 S CB -0.392 62.754 63.200 -0.090 0.000 0.764 191 S HN 0.941 nan 8.310 nan 0.000 0.514 192 A N 1.514 124.323 122.820 -0.019 0.000 2.167 192 A HA 0.201 4.522 4.320 0.000 0.000 0.214 192 A C 2.088 179.679 177.584 0.013 0.000 1.151 192 A CA 0.972 53.004 52.037 -0.007 0.000 0.735 192 A CB -0.408 18.587 19.000 -0.009 0.000 0.802 192 A HN 0.810 nan 8.150 nan 0.000 0.467 193 S N -2.658 113.052 115.700 0.017 0.000 2.730 193 S HA 0.399 4.869 4.470 0.000 0.000 0.244 193 S C 0.173 174.799 174.600 0.044 0.000 1.022 193 S CA 0.404 58.621 58.200 0.029 0.000 1.014 193 S CB 0.022 63.235 63.200 0.022 0.000 0.963 193 S HN 0.356 nan 8.310 nan 0.000 0.540 194 T N 1.859 116.447 114.554 0.055 0.000 2.769 194 T HA 0.439 4.789 4.350 0.000 0.000 0.306 194 T C -2.387 172.393 174.700 0.133 0.000 1.400 194 T CA -0.555 61.600 62.100 0.092 0.000 1.007 194 T CB 1.624 70.536 68.868 0.073 0.000 1.392 194 T HN 0.376 nan 8.240 nan 0.000 0.500 195 D N 0.762 121.287 120.400 0.208 0.000 2.440 195 D HA 0.554 5.194 4.640 0.000 0.000 0.258 195 D C -0.768 175.745 176.300 0.354 0.000 1.092 195 D CA -0.271 53.885 54.000 0.260 0.000 1.016 195 D CB 1.042 41.989 40.800 0.244 0.000 1.141 195 D HN 0.610 nan 8.370 nan 0.000 0.552 196 Y N -2.560 117.792 120.300 0.087 0.000 2.625 196 Y HA 0.564 5.114 4.550 0.000 0.000 0.338 196 Y C -1.713 174.211 175.900 0.041 0.000 1.123 196 Y CA -1.620 56.532 58.100 0.085 0.000 1.046 196 Y CB 0.620 39.126 38.460 0.076 0.000 1.299 196 Y HN 0.049 nan 8.280 nan 0.000 0.464 197 D N 2.040 122.459 120.400 0.031 0.000 2.198 197 D HA 0.387 5.027 4.640 0.000 0.000 0.245 197 D C -0.308 175.878 176.300 -0.190 0.000 1.079 197 D CA -0.033 53.915 54.000 -0.086 0.000 0.854 197 D CB 1.657 42.469 40.800 0.020 0.000 1.148 197 D HN 0.616 nan 8.370 nan 0.000 0.456 198 I N 2.528 122.974 120.570 -0.206 0.000 2.379 198 I HA 0.048 4.218 4.170 0.000 0.000 0.290 198 I C 1.258 177.333 176.117 -0.069 0.000 1.063 198 I CA -0.149 61.056 61.300 -0.159 0.000 1.351 198 I CB 0.436 38.356 38.000 -0.133 0.000 1.410 198 I HN 0.273 nan 8.210 nan 0.000 0.505 199 M N 5.367 124.946 119.600 -0.036 0.000 2.854 199 M HA 0.490 4.971 4.480 0.000 0.000 0.251 199 M C 0.229 176.560 176.300 0.052 0.000 1.301 199 M CA -0.297 55.014 55.300 0.019 0.000 1.059 199 M CB -0.009 32.607 32.600 0.027 0.000 1.419 199 M HN 0.471 nan 8.290 nan 0.000 0.467 200 A N 0.806 123.668 122.820 0.070 0.000 2.354 200 A HA 0.482 4.802 4.320 0.000 0.000 0.281 200 A C 1.125 178.818 177.584 0.181 0.000 1.174 200 A CA -0.556 51.540 52.037 0.099 0.000 0.828 200 A CB 0.329 19.381 19.000 0.086 0.000 1.099 200 A HN 0.668 nan 8.150 nan 0.000 0.516 201 S N 2.661 118.435 115.700 0.124 0.000 2.402 201 S HA -0.052 4.418 4.470 0.000 0.000 0.229 201 S C 0.696 175.380 174.600 0.140 0.000 1.021 201 S CA 0.838 59.130 58.200 0.153 0.000 0.974 201 S CB -0.222 63.026 63.200 0.081 0.000 0.800 201 S HN 0.768 nan 8.310 nan 0.000 0.484 202 N N 0.545 119.208 118.700 -0.062 0.000 2.225 202 N HA 0.320 5.060 4.740 0.000 0.000 0.298 202 N C -2.549 172.654 175.510 -0.512 0.000 1.076 202 N CA -1.792 51.046 53.050 -0.353 0.000 0.792 202 N CB 2.082 40.457 38.487 -0.187 0.000 1.498 202 N HN -0.121 nan 8.380 nan 0.000 0.474 203 P HA -0.110 nan 4.420 nan 0.000 0.218 203 P C 0.630 177.792 177.300 -0.230 0.000 1.148 203 P CA 1.414 64.211 63.100 -0.505 0.000 0.822 203 P CB 0.643 32.066 31.700 -0.462 0.000 0.784 204 E N 0.292 120.371 120.200 -0.201 0.000 2.097 204 E HA -0.187 4.163 4.350 0.000 0.000 0.196 204 E C 1.658 178.208 176.600 -0.084 0.000 1.000 204 E CA 1.338 57.668 56.400 -0.117 0.000 0.804 204 E CB -1.050 28.590 29.700 -0.099 0.000 0.740 204 E HN 0.293 nan 8.360 nan 0.000 0.454 205 D N -0.174 120.175 120.400 -0.085 0.000 2.357 205 D HA -0.150 4.490 4.640 0.000 0.000 0.216 205 D C 1.048 177.328 176.300 -0.033 0.000 0.973 205 D CA 0.852 54.827 54.000 -0.041 0.000 0.912 205 D CB 0.019 40.805 40.800 -0.024 0.000 0.900 205 D HN 0.276 nan 8.370 nan 0.000 0.501 206 L N -1.105 120.086 121.223 -0.053 0.000 2.769 206 L HA 0.289 4.629 4.340 0.000 0.000 0.240 206 L C 1.317 178.160 176.870 -0.045 0.000 1.163 206 L CA -0.024 54.787 54.840 -0.048 0.000 0.962 206 L CB 0.224 42.255 42.059 -0.046 0.000 1.258 206 L HN -0.037 nan 8.230 nan 0.000 0.513 207 G N 1.407 110.180 108.800 -0.044 0.000 2.198 207 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 207 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 207 G C 0.090 174.965 174.900 -0.042 0.000 1.025 207 G CA 0.389 45.467 45.100 -0.038 0.000 0.769 207 G HN 0.325 nan 8.290 nan 0.000 0.507 208 V N -4.675 115.207 119.914 -0.054 0.000 3.040 208 V HA 0.942 5.062 4.120 0.000 0.000 0.312 208 V C 0.919 176.972 176.094 -0.070 0.000 1.115 208 V CA -0.142 62.128 62.300 -0.050 0.000 0.998 208 V CB 1.331 33.132 31.823 -0.037 0.000 1.042 208 V HN 1.249 nan 8.190 nan 0.000 0.433 209 A N 0.764 123.550 122.820 -0.058 0.000 2.072 209 A HA 0.347 4.668 4.320 0.000 0.000 0.216 209 A C 0.611 178.151 177.584 -0.074 0.000 1.156 209 A CA 1.576 53.572 52.037 -0.067 0.000 0.701 209 A CB -0.492 18.479 19.000 -0.048 0.000 0.816 209 A HN 1.066 nan 8.150 nan 0.000 0.458 210 D N -2.863 117.508 120.400 -0.048 0.000 2.622 210 D HA 0.533 5.173 4.640 0.000 0.000 0.255 210 D C -1.838 174.486 176.300 0.040 0.000 1.246 210 D CA -0.321 53.673 54.000 -0.009 0.000 0.795 210 D CB 1.431 42.236 40.800 0.008 0.000 1.369 210 D HN 0.033 nan 8.370 nan 0.000 0.425 211 L N 1.226 122.531 121.223 0.137 0.000 2.470 211 L HA 0.547 4.887 4.340 0.000 0.000 0.268 211 L C -1.334 175.617 176.870 0.136 0.000 0.964 211 L CA -0.314 54.609 54.840 0.140 0.000 0.839 211 L CB 1.628 43.817 42.059 0.218 0.000 1.276 211 L HN 0.331 nan 8.230 nan 0.000 0.403 212 K N 5.011 125.453 120.400 0.069 0.000 2.164 212 K HA 0.575 4.895 4.320 0.000 0.000 0.258 212 K C -0.897 175.718 176.600 0.026 0.000 0.951 212 K CA -0.827 55.496 56.287 0.059 0.000 0.844 212 K CB 1.656 34.181 32.500 0.041 0.000 1.099 212 K HN 0.553 nan 8.250 nan 0.000 0.435 213 L N 1.969 123.212 121.223 0.033 0.000 2.640 213 L HA -0.105 4.235 4.340 0.000 0.000 0.280 213 L C 1.341 178.210 176.870 -0.000 0.000 1.229 213 L CA 1.025 55.869 54.840 0.007 0.000 0.919 213 L CB -0.324 41.750 42.059 0.024 0.000 1.168 213 L HN 1.140 nan 8.230 nan 0.000 0.496 214 G N 1.626 110.419 108.800 -0.012 0.000 2.194 214 G HA2 -0.222 3.738 3.960 0.000 0.000 0.236 214 G HA3 -0.222 3.738 3.960 0.000 0.000 0.236 214 G C 0.085 174.980 174.900 -0.009 0.000 0.987 214 G CA -0.251 44.841 45.100 -0.013 0.000 0.635 214 G HN 0.610 nan 8.290 nan 0.000 0.520 215 D N 0.541 120.935 120.400 -0.010 0.000 2.414 215 D HA 0.444 5.084 4.640 0.000 0.000 0.242 215 D C 0.985 177.282 176.300 -0.005 0.000 1.129 215 D CA 0.181 54.177 54.000 -0.006 0.000 0.885 215 D CB 0.761 41.558 40.800 -0.005 0.000 1.198 215 D HN 0.367 nan 8.370 nan 0.000 0.437 216 I N 2.016 122.588 120.570 0.003 0.000 2.365 216 I HA 0.235 4.405 4.170 0.000 0.000 0.291 216 I C 0.282 176.393 176.117 -0.010 0.000 1.004 216 I CA -0.647 60.654 61.300 0.002 0.000 1.311 216 I CB 1.101 39.109 38.000 0.013 0.000 1.401 216 I HN 0.066 nan 8.210 nan 0.000 0.491 217 V N 2.908 122.810 119.914 -0.019 0.000 3.040 217 V HA 0.950 5.070 4.120 0.000 0.000 0.312 217 V C -0.402 175.673 176.094 -0.032 0.000 1.115 217 V CA -0.780 61.501 62.300 -0.032 0.000 0.998 217 V CB 1.743 33.535 31.823 -0.051 0.000 1.042 217 V HN 0.764 nan 8.190 nan 0.000 0.433 218 A N 3.343 126.139 122.820 -0.040 0.000 2.324 218 A HA 0.900 5.220 4.320 0.000 0.000 0.330 218 A C -0.517 177.029 177.584 -0.063 0.000 1.165 218 A CA -0.752 51.261 52.037 -0.040 0.000 0.813 218 A CB 0.734 19.712 19.000 -0.037 0.000 1.197 218 A HN 0.933 nan 8.150 nan 0.000 0.484 219 I N 2.280 122.816 120.570 -0.057 0.000 2.354 219 I HA 0.188 4.358 4.170 0.000 0.000 0.286 219 I C 0.031 176.103 176.117 -0.075 0.000 1.007 219 I CA -0.175 61.067 61.300 -0.098 0.000 1.167 219 I CB 1.514 39.461 38.000 -0.088 0.000 1.320 219 I HN 0.711 nan 8.210 nan 0.000 0.458 220 Q N 5.172 124.913 119.800 -0.099 0.000 2.314 220 Q HA 0.113 4.453 4.340 0.000 0.000 0.258 220 Q C -0.240 175.736 176.000 -0.040 0.000 0.954 220 Q CA -0.189 55.578 55.803 -0.059 0.000 0.890 220 Q CB 0.678 29.386 28.738 -0.051 0.000 1.210 220 Q HN 0.534 nan 8.270 nan 0.000 0.410 221 D N 0.686 121.070 120.400 -0.026 0.000 3.012 221 D HA -0.198 4.442 4.640 0.000 0.000 0.222 221 D C -0.771 175.568 176.300 0.065 0.000 1.167 221 D CA 1.187 55.139 54.000 -0.079 0.000 0.854 221 D CB -1.302 39.435 40.800 -0.106 0.000 1.107 221 D HN 0.612 nan 8.370 nan 0.000 0.421 222 H N 0.442 119.485 119.070 -0.045 0.000 2.505 222 H HA 0.246 4.802 4.556 0.000 0.000 0.338 222 H C -0.171 175.147 175.328 -0.016 0.000 1.057 222 H CA -0.753 55.301 56.048 0.010 0.000 1.202 222 H CB 1.737 31.576 29.762 0.128 0.000 1.466 222 H HN -0.027 nan 8.280 nan 0.000 0.499 223 D N 2.717 123.128 120.400 0.017 0.000 2.198 223 D HA 0.040 4.680 4.640 0.000 0.000 0.245 223 D C -0.249 176.017 176.300 -0.056 0.000 1.079 223 D CA -0.365 53.619 54.000 -0.027 0.000 0.854 223 D CB 0.983 41.754 40.800 -0.050 0.000 1.148 223 D HN 0.599 nan 8.370 nan 0.000 0.456 224 N N 2.223 120.884 118.700 -0.066 0.000 2.351 224 N HA 0.033 4.773 4.740 0.000 0.000 0.254 224 N C 0.814 176.210 175.510 -0.189 0.000 1.241 224 N CA -0.202 52.783 53.050 -0.109 0.000 0.883 224 N CB 0.996 39.451 38.487 -0.054 0.000 1.202 224 N HN 0.259 nan 8.380 nan 0.000 0.512 225 S N 0.084 115.625 115.700 -0.265 0.000 2.370 225 S HA -0.077 4.393 4.470 0.000 0.000 0.226 225 S C 0.758 174.758 174.600 -0.999 0.000 1.033 225 S CA 1.498 59.343 58.200 -0.591 0.000 1.011 225 S CB 0.101 62.936 63.200 -0.609 0.000 0.852 225 S HN 0.428 nan 8.310 nan 0.000 0.457 226 Y N -0.013 120.257 120.300 -0.049 0.000 3.057 226 Y HA 0.501 5.051 4.550 0.000 0.000 0.148 226 Y C 1.632 177.494 175.900 -0.063 0.000 0.877 226 Y CA -0.546 57.525 58.100 -0.048 0.000 1.833 226 Y CB -0.865 37.571 38.460 -0.041 0.000 1.278 226 Y HN 0.181 nan 8.280 nan 0.000 0.357 227 G N 0.828 109.687 108.800 0.099 0.000 2.599 227 G HA2 0.413 4.373 3.960 0.000 0.000 0.264 227 G HA3 0.413 4.373 3.960 0.000 0.000 0.264 227 G C -0.921 173.916 174.900 -0.104 0.000 1.200 227 G CA -0.324 44.771 45.100 -0.010 0.000 0.896 227 G HN 0.061 nan 8.290 nan 0.000 0.536 228 V N 0.671 120.478 119.914 -0.179 0.000 2.498 228 V HA 0.533 4.653 4.120 0.000 0.000 0.279 228 V C 1.265 177.128 176.094 -0.384 0.000 1.048 228 V CA 1.054 63.136 62.300 -0.364 0.000 0.967 228 V CB 0.604 32.129 31.823 -0.496 0.000 0.988 228 V HN 1.762 nan 8.190 nan 0.000 0.473 229 G N 3.706 112.242 108.800 -0.441 0.000 2.182 229 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 229 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 229 G C 0.040 174.635 174.900 -0.508 0.000 1.042 229 G CA 0.229 45.055 45.100 -0.457 0.000 0.775 229 G HN 0.893 nan 8.290 nan 0.000 0.501 230 K N 0.451 120.658 120.400 -0.322 0.000 2.402 230 K HA 0.361 4.682 4.320 0.000 0.000 0.285 230 K C 0.320 176.789 176.600 -0.218 0.000 1.054 230 K CA -0.799 55.371 56.287 -0.194 0.000 1.001 230 K CB -0.213 32.233 32.500 -0.091 0.000 0.946 230 K HN 0.387 nan 8.250 nan 0.000 0.473 231 Y N 4.645 124.827 120.300 -0.197 0.000 2.569 231 Y HA 0.170 4.720 4.550 0.000 0.000 0.332 231 Y C -0.380 175.536 175.900 0.028 0.000 1.120 231 Y CA 0.312 58.412 58.100 0.000 0.000 1.416 231 Y CB 0.455 38.963 38.460 0.080 0.000 1.210 231 Y HN 0.657 nan 8.280 nan 0.000 0.528 232 R N 5.648 125.746 120.500 -0.670 0.000 2.531 232 R HA 0.211 4.551 4.340 0.000 0.000 0.293 232 R C -1.350 174.599 176.300 -0.586 0.000 1.124 232 R CA -1.059 54.755 56.100 -0.476 0.000 0.945 232 R CB 0.930 31.117 30.300 -0.188 0.000 1.195 232 R HN 0.643 nan 8.270 nan 0.000 0.433 233 K N 1.993 122.081 120.400 -0.520 0.000 2.447 233 K HA 0.183 4.503 4.320 0.000 0.000 0.281 233 K C 0.883 177.397 176.600 -0.142 0.000 1.031 233 K CA 1.841 57.969 56.287 -0.265 0.000 1.019 233 K CB 0.532 33.005 32.500 -0.046 0.000 0.918 233 K HN 0.734 nan 8.250 nan 0.000 0.476 234 G N 2.205 110.941 108.800 -0.106 0.000 2.258 234 G HA2 -0.267 3.693 3.960 0.000 0.000 0.233 234 G HA3 -0.267 3.693 3.960 0.000 0.000 0.233 234 G C 0.290 175.149 174.900 -0.069 0.000 1.006 234 G CA -0.063 44.997 45.100 -0.067 0.000 0.620 234 G HN 0.974 nan 8.290 nan 0.000 0.511 235 A N -0.360 122.405 122.820 -0.092 0.000 2.448 235 A HA 0.696 5.017 4.320 0.000 0.000 0.239 235 A C 0.333 177.892 177.584 -0.041 0.000 1.080 235 A CA 0.850 52.849 52.037 -0.063 0.000 0.779 235 A CB 1.249 20.209 19.000 -0.066 0.000 1.026 235 A HN 1.811 nan 8.150 nan 0.000 0.499 236 V N 1.187 121.086 119.914 -0.025 0.000 2.808 236 V HA 0.664 4.784 4.120 0.000 0.000 0.308 236 V C -0.323 175.771 176.094 0.002 0.000 1.099 236 V CA -0.256 62.036 62.300 -0.014 0.000 0.920 236 V CB 2.429 34.233 31.823 -0.031 0.000 1.014 236 V HN 1.062 nan 8.190 nan 0.000 0.425 237 S N 6.386 122.100 115.700 0.023 0.000 2.568 237 S HA 0.768 5.238 4.470 0.000 0.000 0.302 237 S C -1.006 173.605 174.600 0.018 0.000 1.082 237 S CA -0.605 57.617 58.200 0.035 0.000 1.009 237 S CB 1.645 64.904 63.200 0.097 0.000 1.069 237 S HN 0.621 nan 8.310 nan 0.000 0.500 238 I N 1.714 122.296 120.570 0.020 0.000 2.530 238 I HA 0.728 4.898 4.170 0.000 0.000 0.297 238 I C 0.559 176.692 176.117 0.027 0.000 1.011 238 I CA -0.263 61.045 61.300 0.014 0.000 1.107 238 I CB 1.240 39.248 38.000 0.014 0.000 1.285 238 I HN 0.810 nan 8.210 nan 0.000 0.436 239 G N 4.148 112.958 108.800 0.016 0.000 2.682 239 G HA2 0.668 4.628 3.960 0.000 0.000 0.290 239 G HA3 0.668 4.628 3.960 0.000 0.000 0.290 239 G C -1.869 173.034 174.900 0.004 0.000 1.425 239 G CA -0.415 44.697 45.100 0.021 0.000 0.807 239 G HN 0.285 nan 8.290 nan 0.000 0.482 240 V N 0.122 120.039 119.914 0.006 0.000 2.604 240 V HA 0.496 4.616 4.120 0.000 0.000 0.305 240 V C 0.031 176.109 176.094 -0.027 0.000 1.043 240 V CA -0.772 61.527 62.300 -0.002 0.000 0.888 240 V CB 1.696 33.529 31.823 0.016 0.000 0.995 240 V HN 0.596 nan 8.190 nan 0.000 0.429 241 V N 5.331 125.219 119.914 -0.044 0.000 2.530 241 V HA 0.210 4.330 4.120 0.000 0.000 0.282 241 V C 0.891 176.939 176.094 -0.075 0.000 1.048 241 V CA 0.566 62.813 62.300 -0.088 0.000 0.997 241 V CB 1.440 33.212 31.823 -0.085 0.000 0.987 241 V HN 0.861 nan 8.190 nan 0.000 0.477 242 V N 1.459 121.301 119.914 -0.120 0.000 3.539 242 V HA 0.411 4.531 4.120 0.000 0.000 0.262 242 V C 0.287 176.374 176.094 -0.012 0.000 1.381 242 V CA 0.744 63.017 62.300 -0.045 0.000 1.060 242 V CB -0.312 31.522 31.823 0.018 0.000 0.842 242 V HN 1.018 nan 8.190 nan 0.000 0.445 243 H N -0.357 118.653 119.070 -0.099 0.000 2.960 243 H HA 0.827 5.383 4.556 0.000 0.000 0.338 243 H C -0.078 175.159 175.328 -0.152 0.000 1.261 243 H CA -0.167 55.804 56.048 -0.127 0.000 1.136 243 H CB 1.033 30.681 29.762 -0.190 0.000 1.875 243 H HN 0.237 nan 8.280 nan 0.000 0.550 244 S N 0.783 116.544 115.700 0.102 0.000 2.624 244 S HA 0.600 5.070 4.470 0.000 0.000 0.263 244 S C 0.660 175.211 174.600 -0.082 0.000 1.287 244 S CA -0.447 57.744 58.200 -0.015 0.000 0.990 244 S CB 0.314 63.528 63.200 0.024 0.000 0.950 244 S HN 1.094 nan 8.310 nan 0.000 0.561 245 A N 0.256 122.923 122.820 -0.254 0.000 2.475 245 A HA 0.444 4.764 4.320 0.000 0.000 0.239 245 A C 0.370 177.881 177.584 -0.122 0.000 1.087 245 A CA -0.248 51.621 52.037 -0.279 0.000 0.779 245 A CB -0.963 17.819 19.000 -0.363 0.000 1.036 245 A HN 1.008 nan 8.150 nan 0.000 0.506 246 C N -0.607 118.632 119.300 -0.101 0.000 2.889 246 C HA 0.566 5.026 4.460 0.000 0.000 0.307 246 C C 1.689 176.686 174.990 0.011 0.000 1.251 246 C CA 0.032 58.984 59.018 -0.110 0.000 1.593 246 C CB 1.319 28.887 27.740 -0.287 0.000 2.104 246 C HN 1.024 nan 8.230 nan 0.000 0.476 247 V N -0.624 119.311 119.914 0.034 0.000 2.992 247 V HA 0.138 4.258 4.120 0.000 0.000 0.250 247 V C 0.807 176.946 176.094 0.074 0.000 1.090 247 V CA 0.892 63.229 62.300 0.063 0.000 1.101 247 V CB -0.493 31.369 31.823 0.065 0.000 0.743 247 V HN 0.718 nan 8.190 nan 0.000 0.468 248 S N 1.282 117.030 115.700 0.081 0.000 2.617 248 S HA 0.736 5.206 4.470 0.000 0.000 0.269 248 S C 0.495 175.205 174.600 0.184 0.000 1.292 248 S CA 0.079 58.346 58.200 0.112 0.000 1.010 248 S CB 1.206 64.453 63.200 0.078 0.000 0.944 248 S HN 0.949 nan 8.310 nan 0.000 0.536 249 A N 0.819 123.741 122.820 0.170 0.000 2.546 249 A HA 0.478 4.798 4.320 0.000 0.000 0.243 249 A C 1.448 179.153 177.584 0.201 0.000 1.063 249 A CA 0.283 52.413 52.037 0.154 0.000 0.757 249 A CB -1.231 17.835 19.000 0.110 0.000 0.991 249 A HN 1.823 nan 8.150 nan 0.000 0.503 250 G N 1.655 110.526 108.800 0.118 0.000 2.148 250 G HA2 -0.189 3.772 3.960 0.000 0.000 0.254 250 G HA3 -0.189 3.772 3.960 0.000 0.000 0.254 250 G C 0.157 175.009 174.900 -0.080 0.000 0.981 250 G CA 0.595 45.710 45.100 0.025 0.000 0.670 250 G HN 1.075 nan 8.290 nan 0.000 0.528 251 H N -0.416 118.701 119.070 0.079 0.000 2.771 251 H HA 0.711 5.267 4.556 0.000 0.000 0.367 251 H C 0.555 175.883 175.328 -0.001 0.000 1.172 251 H CA 0.235 56.324 56.048 0.067 0.000 1.186 251 H CB 2.008 31.826 29.762 0.093 0.000 1.790 251 H HN 0.954 nan 8.280 nan 0.000 0.556 252 G N 0.618 109.462 108.800 0.073 0.000 2.315 252 G HA2 0.117 4.077 3.960 0.000 0.000 0.294 252 G HA3 0.117 4.077 3.960 0.000 0.000 0.294 252 G C -3.235 171.582 174.900 -0.138 0.000 1.300 252 G CA -1.064 44.014 45.100 -0.037 0.000 0.843 252 G HN 0.226 nan 8.290 nan 0.000 0.527 253 P HA 0.324 nan 4.420 nan 0.000 0.262 253 P C 0.649 177.623 177.300 -0.543 0.000 1.182 253 P CA 0.659 63.490 63.100 -0.447 0.000 0.761 253 P CB 0.745 32.225 31.700 -0.367 0.000 0.795 254 G N 2.181 110.335 108.800 -1.076 0.000 2.476 254 G HA2 0.472 4.432 3.960 0.000 0.000 0.269 254 G HA3 0.472 4.432 3.960 0.000 0.000 0.269 254 G C -0.996 173.709 174.900 -0.326 0.000 1.195 254 G CA -0.311 44.404 45.100 -0.642 0.000 0.843 254 G HN 0.366 nan 8.290 nan 0.000 0.545 255 V N 1.397 121.220 119.914 -0.152 0.000 2.531 255 V HA 0.315 4.435 4.120 0.000 0.000 0.301 255 V C -0.198 175.935 176.094 0.064 0.000 1.034 255 V CA -0.711 61.542 62.300 -0.078 0.000 0.865 255 V CB 1.816 33.545 31.823 -0.157 0.000 0.995 255 V HN 0.538 nan 8.190 nan 0.000 0.424 256 V N 5.560 125.511 119.914 0.062 0.000 2.407 256 V HA 0.316 4.436 4.120 0.000 0.000 0.278 256 V C 0.211 176.359 176.094 0.090 0.000 1.037 256 V CA -0.513 61.846 62.300 0.099 0.000 0.900 256 V CB 1.831 33.700 31.823 0.077 0.000 0.983 256 V HN 0.646 nan 8.190 nan 0.000 0.459 257 V N 7.002 126.986 119.914 0.117 0.000 2.572 257 V HA 0.104 4.224 4.120 0.000 0.000 0.291 257 V C 1.132 177.249 176.094 0.038 0.000 1.039 257 V CA 0.568 62.920 62.300 0.088 0.000 1.055 257 V CB 0.890 32.769 31.823 0.093 0.000 0.969 257 V HN 0.895 nan 8.190 nan 0.000 0.482 258 I N 1.676 122.265 120.570 0.032 0.000 4.187 258 I HA 0.470 4.640 4.170 0.000 0.000 0.326 258 I C 0.430 176.549 176.117 0.005 0.000 1.302 258 I CA 0.436 61.747 61.300 0.018 0.000 1.196 258 I CB 0.510 38.541 38.000 0.052 0.000 1.095 258 I HN 0.578 nan 8.210 nan 0.000 0.411 259 M N 1.014 120.622 119.600 0.012 0.000 2.413 259 M HA 0.491 4.971 4.480 0.000 0.000 0.287 259 M C -1.666 174.627 176.300 -0.013 0.000 1.186 259 M CA -0.183 55.116 55.300 -0.001 0.000 0.927 259 M CB 2.548 35.176 32.600 0.046 0.000 1.715 259 M HN 0.022 nan 8.290 nan 0.000 0.478 260 T N 2.362 116.893 114.554 -0.038 0.000 2.932 260 T HA 0.905 5.255 4.350 0.000 0.000 0.318 260 T C -0.789 173.880 174.700 -0.051 0.000 1.265 260 T CA 0.449 62.525 62.100 -0.040 0.000 1.036 260 T CB 1.856 70.691 68.868 -0.055 0.000 1.209 260 T HN 1.152 nan 8.240 nan 0.000 0.484 261 G N 2.583 111.358 108.800 -0.041 0.000 2.356 261 G HA2 0.404 4.364 3.960 0.000 0.000 0.281 261 G HA3 0.404 4.364 3.960 0.000 0.000 0.281 261 G C -1.850 173.029 174.900 -0.036 0.000 1.246 261 G CA -0.502 44.575 45.100 -0.039 0.000 0.889 261 G HN 0.810 nan 8.290 nan 0.000 0.486 262 D N -0.494 119.886 120.400 -0.033 0.000 2.193 262 D HA 0.414 5.054 4.640 0.000 0.000 0.249 262 D C 1.673 177.948 176.300 -0.041 0.000 1.034 262 D CA 0.072 54.051 54.000 -0.034 0.000 0.902 262 D CB 1.544 42.329 40.800 -0.024 0.000 1.182 262 D HN 0.552 nan 8.370 nan 0.000 0.436 263 E N 1.032 121.207 120.200 -0.042 0.000 2.209 263 E HA -0.234 4.116 4.350 0.000 0.000 0.196 263 E C 1.309 177.879 176.600 -0.051 0.000 0.993 263 E CA 1.227 57.599 56.400 -0.047 0.000 0.819 263 E CB -0.203 29.473 29.700 -0.040 0.000 0.745 263 E HN 0.359 nan 8.360 nan 0.000 0.477 264 S N 0.365 116.041 115.700 -0.040 0.000 2.447 264 S HA -0.036 4.434 4.470 0.000 0.000 0.233 264 S C 1.718 176.289 174.600 -0.048 0.000 1.006 264 S CA 0.507 58.684 58.200 -0.037 0.000 0.957 264 S CB 0.106 63.294 63.200 -0.020 0.000 0.773 264 S HN 0.148 nan 8.310 nan 0.000 0.507 265 K N 0.375 120.742 120.400 -0.055 0.000 2.329 265 K HA 0.420 4.740 4.320 0.000 0.000 0.198 265 K C 0.348 176.876 176.600 -0.121 0.000 1.085 265 K CA 0.224 56.471 56.287 -0.068 0.000 0.961 265 K CB 0.241 32.719 32.500 -0.037 0.000 0.971 265 K HN 0.414 nan 8.250 nan 0.000 0.502 266 I N 2.878 123.383 120.570 -0.108 0.000 2.321 266 I HA 0.221 4.391 4.170 0.000 0.000 0.291 266 I C -0.393 175.646 176.117 -0.130 0.000 0.998 266 I CA -0.473 60.756 61.300 -0.118 0.000 1.227 266 I CB 1.091 39.044 38.000 -0.078 0.000 1.368 266 I HN -0.184 nan 8.210 nan 0.000 0.466 267 L N 8.594 129.709 121.223 -0.181 0.000 2.366 267 L HA 0.429 4.769 4.340 0.000 0.000 0.266 267 L C -2.493 174.316 176.870 -0.102 0.000 1.010 267 L CA -1.832 52.900 54.840 -0.180 0.000 0.879 267 L CB 1.129 42.979 42.059 -0.349 0.000 1.228 267 L HN 0.258 nan 8.230 nan 0.000 0.439 268 P HA 0.186 nan 4.420 nan 0.000 0.276 268 P C -0.819 176.476 177.300 -0.008 0.000 1.230 268 P CA -0.133 62.950 63.100 -0.030 0.000 0.776 268 P CB 0.859 32.540 31.700 -0.031 0.000 0.888 269 E N 1.161 121.367 120.200 0.010 0.000 2.145 269 E HA 0.141 4.491 4.350 0.000 0.000 0.262 269 E C -0.602 176.003 176.600 0.008 0.000 0.883 269 E CA -0.568 55.845 56.400 0.022 0.000 0.748 269 E CB 0.889 30.622 29.700 0.054 0.000 1.140 269 E HN 0.385 nan 8.360 nan 0.000 0.417 270 E N 3.603 123.804 120.200 0.001 0.000 2.265 270 E HA 0.180 4.530 4.350 0.000 0.000 0.272 270 E C -0.430 176.168 176.600 -0.003 0.000 1.067 270 E CA -0.460 55.937 56.400 -0.005 0.000 0.900 270 E CB 0.488 30.183 29.700 -0.009 0.000 1.017 270 E HN 0.296 nan 8.360 nan 0.000 0.431 271 V N 1.782 121.694 119.914 -0.004 0.000 3.181 271 V HA 0.374 4.494 4.120 0.000 0.000 0.314 271 V C 1.061 177.151 176.094 -0.007 0.000 1.173 271 V CA -0.455 61.842 62.300 -0.004 0.000 1.052 271 V CB 1.724 33.547 31.823 -0.001 0.000 1.123 271 V HN 0.773 nan 8.190 nan 0.000 0.454 272 E N 0.718 120.913 120.200 -0.008 0.000 2.112 272 E HA -0.030 4.321 4.350 0.000 0.000 0.190 272 E C 0.814 177.406 176.600 -0.012 0.000 0.979 272 E CA 0.642 57.035 56.400 -0.011 0.000 0.814 272 E CB 0.452 30.145 29.700 -0.012 0.000 0.762 272 E HN 0.681 nan 8.360 nan 0.000 0.460 273 R N -0.037 120.456 120.500 -0.011 0.000 2.564 273 R HA 0.553 4.893 4.340 0.000 0.000 0.284 273 R C -1.898 174.399 176.300 -0.006 0.000 1.031 273 R CA -0.089 56.001 56.100 -0.016 0.000 0.904 273 R CB 2.204 32.487 30.300 -0.030 0.000 1.199 273 R HN 0.098 nan 8.270 nan 0.000 0.443 274 A N 4.420 127.237 122.820 -0.005 0.000 2.667 274 A HA 0.342 4.662 4.320 0.000 0.000 0.291 274 A C -1.705 175.886 177.584 0.012 0.000 1.123 274 A CA -0.711 51.340 52.037 0.023 0.000 0.832 274 A CB 0.865 19.880 19.000 0.026 0.000 1.396 274 A HN 0.641 nan 8.150 nan 0.000 0.401 275 N N 2.645 121.334 118.700 -0.018 0.000 2.425 275 N HA 0.247 4.987 4.740 0.000 0.000 0.289 275 N C 0.776 176.229 175.510 -0.096 0.000 1.074 275 N CA -0.414 52.606 53.050 -0.050 0.000 0.905 275 N CB 1.715 40.155 38.487 -0.078 0.000 1.586 275 N HN 0.679 nan 8.380 nan 0.000 0.490 276 I N 1.162 121.732 120.570 -0.000 0.000 2.756 276 I HA -0.126 4.044 4.170 0.000 0.000 0.262 276 I C 1.708 177.762 176.117 -0.104 0.000 1.225 276 I CA 1.168 62.507 61.300 0.065 0.000 1.472 276 I CB -0.195 37.847 38.000 0.069 0.000 1.094 276 I HN 0.402 nan 8.210 nan 0.000 0.454 277 S N 0.846 116.444 115.700 -0.169 0.000 2.447 277 S HA -0.174 4.296 4.470 0.000 0.000 0.233 277 S C 1.414 175.838 174.600 -0.292 0.000 1.006 277 S CA 1.169 59.238 58.200 -0.218 0.000 0.957 277 S CB -0.616 62.475 63.200 -0.181 0.000 0.773 277 S HN 0.504 nan 8.310 nan 0.000 0.507 278 D N 0.739 120.860 120.400 -0.465 0.000 2.350 278 D HA -0.023 4.617 4.640 0.000 0.000 0.216 278 D C 0.198 176.128 176.300 -0.617 0.000 0.968 278 D CA 0.884 54.534 54.000 -0.582 0.000 0.894 278 D CB -0.196 40.149 40.800 -0.760 0.000 0.909 278 D HN 0.717 nan 8.370 nan 0.000 0.520 279 Y N -0.416 119.812 120.300 -0.120 0.000 2.660 279 Y HA 0.380 4.930 4.550 0.000 0.000 0.254 279 Y C 0.657 176.416 175.900 -0.234 0.000 1.176 279 Y CA -0.345 57.668 58.100 -0.145 0.000 1.195 279 Y CB 0.285 38.662 38.460 -0.140 0.000 1.190 279 Y HN -0.234 nan 8.280 nan 0.000 0.535 280 L N 0.000 121.124 121.223 -0.164 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.656 54.840 -0.307 0.000 0.813 280 L CB 0.000 41.850 42.059 -0.348 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502