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_A 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 0.000 174.583 174.900 -0.528 0.000 0.946 -1 G CA 0.000 44.837 45.100 -0.438 0.000 0.502 0 H N -0.466 118.611 119.070 0.013 0.000 2.731 0 H HA 0.633 5.189 4.556 0.000 0.000 0.368 0 H C 0.311 175.673 175.328 0.057 0.000 1.168 0 H CA -0.938 55.124 56.048 0.023 0.000 1.181 0 H CB 1.793 31.573 29.762 0.030 0.000 1.743 0 H HN 0.377 nan 8.280 nan 0.000 0.547 1 M N 1.302 121.042 119.600 0.234 0.000 2.252 1 M HA 0.080 4.560 4.480 0.000 0.000 0.333 1 M C 0.455 176.859 176.300 0.172 0.000 1.111 1 M CA 0.599 56.022 55.300 0.204 0.000 1.140 1 M CB 0.413 33.164 32.600 0.252 0.000 1.538 1 M HN 0.377 nan 8.290 nan 0.000 0.448 2 R N 1.608 122.183 120.500 0.125 0.000 2.401 2 R HA 0.161 4.501 4.340 0.000 0.000 0.299 2 R C -0.105 176.235 176.300 0.067 0.000 1.064 2 R CA 0.314 56.463 56.100 0.081 0.000 1.000 2 R CB 0.404 30.730 30.300 0.043 0.000 0.973 2 R HN 0.796 nan 8.270 nan 0.000 0.438 3 T N -0.734 113.848 114.554 0.047 0.000 2.887 3 T HA 0.169 4.519 4.350 0.000 0.000 0.292 3 T C 0.462 175.163 174.700 0.002 0.000 1.087 3 T CA -1.114 60.989 62.100 0.005 0.000 1.009 3 T CB 1.364 70.211 68.868 -0.035 0.000 1.203 3 T HN 0.585 nan 8.240 nan 0.000 0.518 4 N N 0.398 119.086 118.700 -0.019 0.000 2.375 4 N HA -0.007 4.733 4.740 0.000 0.000 0.220 4 N C 1.057 176.573 175.510 0.011 0.000 1.170 4 N CA -0.384 52.664 53.050 -0.003 0.000 0.833 4 N CB -0.232 38.248 38.487 -0.012 0.000 1.069 4 N HN 0.935 nan 8.380 nan 0.000 0.479 5 K N -0.209 120.199 120.400 0.013 0.000 2.209 5 K HA -0.122 4.198 4.320 0.000 0.000 0.204 5 K C 0.339 177.042 176.600 0.172 0.000 1.048 5 K CA 1.286 57.602 56.287 0.049 0.000 0.940 5 K CB 0.006 32.520 32.500 0.023 0.000 0.729 5 K HN -0.121 nan 8.250 nan 0.000 0.451 6 D N 1.154 121.631 120.400 0.129 0.000 2.264 6 D HA -0.074 4.566 4.640 0.000 0.000 0.208 6 D C 1.370 177.735 176.300 0.109 0.000 0.966 6 D CA 0.932 55.007 54.000 0.125 0.000 0.864 6 D CB 0.068 40.918 40.800 0.083 0.000 0.933 6 D HN 0.344 nan 8.370 nan 0.000 0.499 7 R N -0.399 120.156 120.500 0.091 0.000 2.317 7 R HA 0.242 4.582 4.340 0.000 0.000 0.208 7 R C 0.391 176.746 176.300 0.091 0.000 0.914 7 R CA -0.138 56.005 56.100 0.073 0.000 1.060 7 R CB 0.404 30.731 30.300 0.044 0.000 1.015 7 R HN 0.097 nan 8.270 nan 0.000 0.498 8 L N 1.111 122.423 121.223 0.149 0.000 2.395 8 L HA 0.209 4.549 4.340 0.000 0.000 0.269 8 L C 0.035 177.040 176.870 0.225 0.000 1.133 8 L CA -0.627 54.320 54.840 0.179 0.000 0.812 8 L CB 1.265 43.441 42.059 0.195 0.000 1.125 8 L HN -0.168 nan 8.230 nan 0.000 0.452 9 V N 3.402 123.422 119.914 0.177 0.000 2.432 9 V HA 0.307 4.427 4.120 0.000 0.000 0.275 9 V C 0.280 176.486 176.094 0.187 0.000 1.043 9 V CA -0.495 61.886 62.300 0.135 0.000 0.925 9 V CB 1.214 33.086 31.823 0.082 0.000 0.985 9 V HN 0.646 nan 8.190 nan 0.000 0.466 10 R N 4.035 124.587 120.500 0.086 0.000 2.294 10 R HA 0.756 5.096 4.340 0.000 0.000 0.319 10 R C -1.073 175.237 176.300 0.016 0.000 0.984 10 R CA -0.435 55.679 56.100 0.024 0.000 0.861 10 R CB 1.233 31.388 30.300 -0.241 0.000 1.104 10 R HN 0.763 nan 8.270 nan 0.000 0.451 11 I N 2.121 122.718 120.570 0.045 0.000 2.752 11 I HA 0.171 4.341 4.170 0.000 0.000 0.295 11 I C -0.629 175.509 176.117 0.035 0.000 1.219 11 I CA -0.563 60.757 61.300 0.034 0.000 1.030 11 I CB 2.316 40.342 38.000 0.044 0.000 1.259 11 I HN 0.749 nan 8.210 nan 0.000 0.423 12 S N 6.197 121.910 115.700 0.021 0.000 2.509 12 S HA 0.349 4.819 4.470 0.000 0.000 0.287 12 S C -0.570 174.047 174.600 0.028 0.000 1.248 12 S CA -0.506 57.706 58.200 0.021 0.000 1.089 12 S CB 0.492 63.699 63.200 0.011 0.000 0.900 12 S HN 0.359 nan 8.310 nan 0.000 0.496 13 V N 5.112 125.047 119.914 0.034 0.000 2.384 13 V HA 0.514 4.634 4.120 0.000 0.000 0.287 13 V C 0.006 176.118 176.094 0.031 0.000 1.020 13 V CA -0.767 61.554 62.300 0.035 0.000 0.850 13 V CB 1.598 33.448 31.823 0.045 0.000 0.987 13 V HN 0.860 nan 8.190 nan 0.000 0.436 14 V N 5.321 125.250 119.914 0.025 0.000 2.547 14 V HA 1.034 5.155 4.120 0.000 0.000 0.299 14 V C 0.342 176.448 176.094 0.020 0.000 1.040 14 V CA 0.678 62.990 62.300 0.020 0.000 0.913 14 V CB 1.455 33.286 31.823 0.014 0.000 0.992 14 V HN 1.012 nan 8.190 nan 0.000 0.449 15 G N 4.815 113.625 108.800 0.017 0.000 2.706 15 G HA2 0.687 4.647 3.960 0.000 0.000 0.307 15 G HA3 0.687 4.647 3.960 0.000 0.000 0.307 15 G C -1.335 173.565 174.900 0.001 0.000 1.307 15 G CA -0.138 44.968 45.100 0.010 0.000 0.790 15 G HN 0.997 nan 8.290 nan 0.000 0.503 16 E N -1.284 118.909 120.200 -0.013 0.000 2.429 16 E HA 0.556 4.906 4.350 0.000 0.000 0.276 16 E C -1.032 175.540 176.600 -0.047 0.000 0.953 16 E CA -1.020 55.366 56.400 -0.023 0.000 0.787 16 E CB 2.147 31.832 29.700 -0.024 0.000 1.307 16 E HN 0.393 nan 8.360 nan 0.000 0.458 17 I N 1.803 122.344 120.570 -0.049 0.000 2.587 17 I HA 0.140 4.310 4.170 0.000 0.000 0.284 17 I C 0.545 176.602 176.117 -0.099 0.000 1.134 17 I CA -0.095 61.162 61.300 -0.072 0.000 1.410 17 I CB 0.530 38.492 38.000 -0.063 0.000 1.392 17 I HN 0.605 nan 8.210 nan 0.000 0.545 18 A N 10.152 132.870 122.820 -0.170 0.000 2.462 18 A HA 0.395 4.715 4.320 0.000 0.000 0.243 18 A C -2.078 175.439 177.584 -0.111 0.000 1.076 18 A CA -1.033 50.890 52.037 -0.190 0.000 0.773 18 A CB -0.344 18.365 19.000 -0.485 0.000 1.010 18 A HN 0.487 nan 8.150 nan 0.000 0.493 19 P HA 0.285 nan 4.420 nan 0.000 0.274 19 P C -0.161 177.135 177.300 -0.007 0.000 1.256 19 P CA -0.071 63.014 63.100 -0.026 0.000 0.795 19 P CB 0.575 32.270 31.700 -0.008 0.000 1.038 20 A N 2.073 124.893 122.820 -0.001 0.000 2.546 20 A HA 0.128 4.448 4.320 0.000 0.000 0.243 20 A C 0.296 177.893 177.584 0.022 0.000 1.063 20 A CA 0.409 52.454 52.037 0.014 0.000 0.757 20 A CB -0.615 18.390 19.000 0.009 0.000 0.991 20 A HN 0.428 nan 8.150 nan 0.000 0.503 21 K N 1.846 122.266 120.400 0.032 0.000 2.324 21 K HA 0.702 5.022 4.320 0.000 0.000 0.253 21 K C -1.080 175.514 176.600 -0.010 0.000 0.932 21 K CA -0.160 56.136 56.287 0.015 0.000 0.799 21 K CB 2.049 34.563 32.500 0.024 0.000 1.154 21 K HN 0.792 nan 8.250 nan 0.000 0.425 22 M N 2.236 121.824 119.600 -0.020 0.000 2.277 22 M HA 0.349 4.830 4.480 0.000 0.000 0.282 22 M C 0.221 176.502 176.300 -0.032 0.000 1.074 22 M CA -0.565 54.717 55.300 -0.029 0.000 0.954 22 M CB 2.429 35.013 32.600 -0.027 0.000 1.672 22 M HN 0.439 nan 8.290 nan 0.000 0.471 23 R N 0.323 120.801 120.500 -0.037 0.000 2.276 23 R HA 0.201 4.541 4.340 0.000 0.000 0.196 23 R C 0.402 176.690 176.300 -0.020 0.000 0.961 23 R CA 0.268 56.351 56.100 -0.029 0.000 1.024 23 R CB 0.559 30.838 30.300 -0.035 0.000 0.940 23 R HN 0.641 nan 8.270 nan 0.000 0.480 24 S N -1.160 114.527 115.700 -0.022 0.000 2.565 24 S HA 0.288 4.758 4.470 0.000 0.000 0.269 24 S C -2.298 172.259 174.600 -0.072 0.000 1.153 24 S CA -1.444 56.741 58.200 -0.024 0.000 0.835 24 S CB 1.744 64.965 63.200 0.035 0.000 1.122 24 S HN -0.184 nan 8.310 nan 0.000 0.462 25 P HA 0.069 nan 4.420 nan 0.000 0.221 25 P C -0.349 176.810 177.300 -0.235 0.000 1.150 25 P CA 0.984 63.916 63.100 -0.280 0.000 0.800 25 P CB -0.179 31.224 31.700 -0.495 0.000 0.787 26 Y N 0.030 120.333 120.300 0.006 0.000 2.310 26 Y HA 0.357 4.907 4.550 0.000 0.000 0.326 26 Y C 1.005 176.909 175.900 0.007 0.000 1.151 26 Y CA -0.809 57.296 58.100 0.009 0.000 1.195 26 Y CB 0.809 39.275 38.460 0.010 0.000 1.210 26 Y HN -0.241 nan 8.280 nan 0.000 0.483 27 S N 1.859 117.677 115.700 0.197 0.000 2.451 27 S HA 0.546 5.016 4.470 0.000 0.000 0.301 27 S C -0.735 173.919 174.600 0.090 0.000 1.116 27 S CA -0.870 57.396 58.200 0.111 0.000 1.093 27 S CB 1.220 64.472 63.200 0.087 0.000 1.017 27 S HN 0.337 nan 8.310 nan 0.000 0.482 28 V N 3.888 123.838 119.914 0.060 0.000 2.406 28 V HA 0.363 4.483 4.120 0.000 0.000 0.272 28 V C 0.979 177.099 176.094 0.042 0.000 1.043 28 V CA -0.666 61.656 62.300 0.036 0.000 0.915 28 V CB 0.911 32.752 31.823 0.030 0.000 0.988 28 V HN 1.045 nan 8.190 nan 0.000 0.466 29 T N 0.916 115.492 114.554 0.035 0.000 2.788 29 T HA 0.145 4.495 4.350 0.000 0.000 0.280 29 T C 1.467 176.194 174.700 0.046 0.000 0.984 29 T CA 0.214 62.341 62.100 0.044 0.000 0.972 29 T CB 1.082 69.972 68.868 0.037 0.000 1.039 29 T HN 0.802 nan 8.240 nan 0.000 0.530 30 T N -1.495 113.091 114.554 0.054 0.000 2.962 30 T HA -0.052 4.298 4.350 0.000 0.000 0.270 30 T C 1.221 175.944 174.700 0.038 0.000 1.088 30 T CA 1.038 63.170 62.100 0.054 0.000 1.127 30 T CB -0.520 68.384 68.868 0.059 0.000 0.883 30 T HN 0.714 nan 8.240 nan 0.000 0.493 31 E N 1.265 121.483 120.200 0.030 0.000 2.502 31 E HA 0.373 4.724 4.350 0.000 0.000 0.194 31 E C 1.504 178.110 176.600 0.011 0.000 1.062 31 E CA 0.448 56.860 56.400 0.019 0.000 0.867 31 E CB -0.517 29.193 29.700 0.017 0.000 0.888 31 E HN 0.620 nan 8.360 nan 0.000 0.510 32 G N 1.140 109.946 108.800 0.010 0.000 2.149 32 G HA2 -0.284 3.676 3.960 0.000 0.000 0.235 32 G HA3 -0.284 3.676 3.960 0.000 0.000 0.235 32 G C 0.412 175.300 174.900 -0.019 0.000 1.018 32 G CA 0.561 45.660 45.100 -0.001 0.000 0.728 32 G HN 0.434 nan 8.290 nan 0.000 0.508 33 T N -2.847 111.696 114.554 -0.018 0.000 2.949 33 T HA 0.855 5.205 4.350 0.000 0.000 0.287 33 T C 0.182 174.851 174.700 -0.051 0.000 1.034 33 T CA -0.219 61.857 62.100 -0.040 0.000 1.018 33 T CB 2.610 71.464 68.868 -0.023 0.000 1.135 33 T HN 1.614 nan 8.240 nan 0.000 0.532 34 V N -0.781 119.073 119.914 -0.100 0.000 2.715 34 V HA 0.850 4.970 4.120 0.000 0.000 0.310 34 V C -0.547 175.549 176.094 0.003 0.000 1.054 34 V CA -1.268 60.969 62.300 -0.106 0.000 0.928 34 V CB 1.321 32.882 31.823 -0.437 0.000 1.007 34 V HN 1.052 nan 8.190 nan 0.000 0.437 35 R N 1.975 122.544 120.500 0.114 0.000 2.744 35 R HA 0.736 5.076 4.340 0.000 0.000 0.279 35 R C -1.624 174.808 176.300 0.220 0.000 0.977 35 R CA -0.862 55.328 56.100 0.150 0.000 0.906 35 R CB 2.723 33.083 30.300 0.101 0.000 1.197 35 R HN 0.655 nan 8.270 nan 0.000 0.463 36 V N 5.233 125.258 119.914 0.186 0.000 2.320 36 V HA 0.385 4.505 4.120 0.000 0.000 0.265 36 V C 0.113 176.252 176.094 0.075 0.000 1.048 36 V CA -0.254 62.112 62.300 0.110 0.000 0.865 36 V CB 0.055 31.909 31.823 0.052 0.000 1.043 36 V HN 0.571 nan 8.190 nan 0.000 0.474 37 I N 2.686 123.297 120.570 0.068 0.000 2.994 37 I HA 0.732 4.902 4.170 0.000 0.000 0.306 37 I C -2.914 173.234 176.117 0.051 0.000 1.195 37 I CA -2.841 58.498 61.300 0.066 0.000 1.001 37 I CB 2.397 40.447 38.000 0.083 0.000 1.244 37 I HN 0.247 nan 8.210 nan 0.000 0.437 38 P HA 0.256 nan 4.420 nan 0.000 0.269 38 P C -0.229 177.094 177.300 0.037 0.000 1.209 38 P CA -0.161 62.961 63.100 0.036 0.000 0.776 38 P CB 1.203 32.923 31.700 0.034 0.000 0.876 39 V N 1.632 121.562 119.914 0.025 0.000 6.981 39 V HA 0.371 4.491 4.120 0.000 0.000 0.267 39 V C 0.557 176.666 176.094 0.026 0.000 1.691 39 V CA -0.420 61.898 62.300 0.030 0.000 0.587 39 V CB -0.552 31.278 31.823 0.011 0.000 1.625 39 V HN 0.364 nan 8.190 nan 0.000 0.354 40 L N -0.311 120.927 121.223 0.025 0.000 2.397 40 L HA 1.047 5.387 4.340 0.000 0.000 0.266 40 L C 0.382 177.309 176.870 0.095 0.000 1.040 40 L CA 0.300 55.176 54.840 0.060 0.000 0.800 40 L CB 0.092 42.184 42.059 0.054 0.000 1.324 40 L HN 1.137 nan 8.230 nan 0.000 0.469 41 G N -2.090 106.818 108.800 0.179 0.000 2.728 41 G HA2 0.435 4.395 3.960 0.000 0.000 0.294 41 G HA3 0.435 4.395 3.960 0.000 0.000 0.294 41 G C 0.168 175.066 174.900 -0.003 0.000 1.342 41 G CA -0.344 44.836 45.100 0.135 0.000 0.866 41 G HN 2.612 nan 8.290 nan 0.000 0.534 42 G N -1.726 107.035 108.800 -0.064 0.000 2.796 42 G HA2 0.187 4.147 3.960 0.000 0.000 0.226 42 G HA3 0.187 4.147 3.960 0.000 0.000 0.226 42 G C -0.038 174.776 174.900 -0.142 0.000 1.381 42 G CA 0.132 45.178 45.100 -0.091 0.000 0.867 42 G HN 1.777 nan 8.290 nan 0.000 0.552 43 I N 1.066 121.504 120.570 -0.220 0.000 2.301 43 I HA 0.331 4.501 4.170 0.000 0.000 0.292 43 I C 0.675 176.461 176.117 -0.551 0.000 1.046 43 I CA -0.209 60.854 61.300 -0.395 0.000 1.282 43 I CB 1.310 38.994 38.000 -0.527 0.000 1.409 43 I HN 0.408 nan 8.210 nan 0.000 0.484 44 T N 6.172 120.504 114.554 -0.370 0.000 2.727 44 T HA 0.196 4.546 4.350 0.000 0.000 0.298 44 T C 0.730 175.261 174.700 -0.282 0.000 0.942 44 T CA -0.117 61.814 62.100 -0.282 0.000 0.997 44 T CB 0.244 69.001 68.868 -0.185 0.000 0.917 44 T HN 0.328 nan 8.240 nan 0.000 0.487 45 Y N 2.140 122.410 120.300 -0.050 0.000 2.457 45 Y HA 0.015 4.565 4.550 0.000 0.000 0.292 45 Y C 2.111 177.993 175.900 -0.031 0.000 1.125 45 Y CA 0.365 58.447 58.100 -0.029 0.000 1.254 45 Y CB 0.132 38.582 38.460 -0.017 0.000 1.012 45 Y HN 0.596 nan 8.280 nan 0.000 0.555 46 N N -1.101 117.629 118.700 0.049 0.000 2.241 46 N HA 0.140 4.880 4.740 0.000 0.000 0.238 46 N C -1.140 174.281 175.510 -0.147 0.000 1.244 46 N CA 0.179 53.243 53.050 0.023 0.000 0.880 46 N CB 0.092 38.631 38.487 0.087 0.000 1.179 46 N HN -0.029 nan 8.380 nan 0.000 0.513 47 V N 1.252 121.014 119.914 -0.254 0.000 2.577 47 V HA 0.504 4.624 4.120 0.000 0.000 0.303 47 V C -0.495 175.511 176.094 -0.146 0.000 1.042 47 V CA -0.768 61.296 62.300 -0.393 0.000 0.872 47 V CB 1.921 33.285 31.823 -0.766 0.000 0.998 47 V HN 0.410 nan 8.190 nan 0.000 0.423 48 K N 2.737 123.122 120.400 -0.026 0.000 2.533 48 K HA 0.754 5.074 4.320 0.000 0.000 0.272 48 K C -1.080 175.559 176.600 0.065 0.000 0.985 48 K CA -0.883 55.441 56.287 0.061 0.000 0.876 48 K CB 2.389 34.973 32.500 0.139 0.000 1.452 48 K HN 0.319 nan 8.250 nan 0.000 0.439 49 V N 1.504 121.457 119.914 0.065 0.000 2.720 49 V HA 0.224 4.344 4.120 0.000 0.000 0.307 49 V C 1.162 177.251 176.094 -0.007 0.000 1.071 49 V CA 2.655 64.960 62.300 0.008 0.000 1.199 49 V CB -0.032 31.767 31.823 -0.039 0.000 0.900 49 V HN 1.138 nan 8.190 nan 0.000 0.494 50 G N 4.405 113.204 108.800 -0.001 0.000 2.258 50 G HA2 -0.188 3.772 3.960 0.000 0.000 0.233 50 G HA3 -0.188 3.772 3.960 0.000 0.000 0.233 50 G C 0.034 174.968 174.900 0.056 0.000 1.006 50 G CA 0.188 45.289 45.100 0.003 0.000 0.620 50 G HN 0.749 nan 8.290 nan 0.000 0.511 51 D N 0.726 121.192 120.400 0.110 0.000 2.377 51 D HA 0.507 5.147 4.640 0.000 0.000 0.245 51 D C 0.754 177.179 176.300 0.207 0.000 1.196 51 D CA 0.448 54.568 54.000 0.198 0.000 0.962 51 D CB 1.189 42.197 40.800 0.347 0.000 1.127 51 D HN 0.190 nan 8.370 nan 0.000 0.471 52 S N -0.474 115.363 115.700 0.229 0.000 2.560 52 S HA 0.202 4.672 4.470 0.000 0.000 0.284 52 S C 0.996 175.777 174.600 0.301 0.000 1.327 52 S CA -0.180 58.139 58.200 0.198 0.000 1.055 52 S CB 0.684 63.940 63.200 0.094 0.000 0.868 52 S HN 0.429 nan 8.310 nan 0.000 0.506 53 A N 4.416 127.336 122.820 0.167 0.000 2.167 53 A HA 0.226 4.546 4.320 0.000 0.000 0.214 53 A C 0.095 177.605 177.584 -0.123 0.000 1.151 53 A CA 0.668 52.714 52.037 0.016 0.000 0.735 53 A CB -0.206 18.688 19.000 -0.177 0.000 0.802 53 A HN 0.806 nan 8.150 nan 0.000 0.467 54 Y N -2.549 117.811 120.300 0.100 0.000 2.602 54 Y HA 0.513 5.064 4.550 0.000 0.000 0.330 54 Y C 1.476 177.296 175.900 -0.134 0.000 1.114 54 Y CA -0.208 57.906 58.100 0.023 0.000 1.182 54 Y CB 1.297 39.745 38.460 -0.021 0.000 1.305 54 Y HN 0.226 nan 8.280 nan 0.000 0.502 55 G N -0.727 108.106 108.800 0.054 0.000 2.179 55 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 55 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 55 G C -0.613 174.105 174.900 -0.302 0.000 0.977 55 G CA -0.306 44.693 45.100 -0.168 0.000 0.641 55 G HN 0.526 nan 8.290 nan 0.000 0.533 56 W N 0.207 121.538 121.300 0.052 0.000 2.376 56 W HA 0.676 5.336 4.660 0.000 0.000 0.322 56 W C 0.631 177.173 176.519 0.038 0.000 1.160 56 W CA -0.479 56.888 57.345 0.038 0.000 1.218 56 W CB 1.310 30.785 29.460 0.025 0.000 1.205 56 W HN 0.441 nan 8.180 nan 0.000 0.559 57 A N 3.220 126.213 122.820 0.288 0.000 3.026 57 A HA 0.607 4.927 4.320 0.000 0.000 0.272 57 A C 0.308 177.998 177.584 0.177 0.000 1.782 57 A CA 0.397 52.544 52.037 0.184 0.000 1.451 57 A CB -0.988 18.098 19.000 0.142 0.000 1.081 57 A HN 0.783 nan 8.150 nan 0.000 0.611 58 G N -0.091 108.811 108.800 0.170 0.000 2.523 58 G HA2 0.474 4.434 3.960 0.000 0.000 0.291 58 G HA3 0.474 4.434 3.960 0.000 0.000 0.291 58 G C -2.088 172.875 174.900 0.105 0.000 1.450 58 G CA -0.489 44.685 45.100 0.123 0.000 0.790 58 G HN 0.395 nan 8.290 nan 0.000 0.496 59 D N -1.819 118.631 120.400 0.085 0.000 2.646 59 D HA 0.536 5.176 4.640 0.000 0.000 0.245 59 D C 0.209 176.578 176.300 0.115 0.000 1.099 59 D CA -0.386 53.666 54.000 0.088 0.000 0.849 59 D CB 0.907 41.780 40.800 0.121 0.000 1.448 59 D HN 0.673 nan 8.370 nan 0.000 0.489 60 H N 0.518 119.558 119.070 -0.050 0.000 2.690 60 H HA -0.149 4.407 4.556 0.000 0.000 0.309 60 H C -0.379 174.862 175.328 -0.144 0.000 1.138 60 H CA 0.593 56.529 56.048 -0.187 0.000 1.142 60 H CB -1.335 28.282 29.762 -0.240 0.000 1.410 60 H HN 0.068 nan 8.280 nan 0.000 0.409 61 V N 0.667 120.586 119.914 0.008 0.000 2.572 61 V HA 0.011 4.132 4.120 0.000 0.000 0.291 61 V C 1.015 177.094 176.094 -0.025 0.000 1.039 61 V CA 0.297 62.577 62.300 -0.034 0.000 1.055 61 V CB 1.146 32.897 31.823 -0.120 0.000 0.969 61 V HN 0.357 nan 8.190 nan 0.000 0.482 62 E N 7.014 127.209 120.200 -0.010 0.000 2.134 62 E HA 0.320 4.670 4.350 0.000 0.000 0.278 62 E C -2.387 174.194 176.600 -0.030 0.000 0.959 62 E CA -1.803 54.614 56.400 0.029 0.000 0.783 62 E CB 1.431 31.191 29.700 0.100 0.000 1.095 62 E HN 0.523 nan 8.360 nan 0.000 0.399 63 P HA 0.034 nan 4.420 nan 0.000 0.272 63 P C 0.725 178.012 177.300 -0.021 0.000 1.223 63 P CA 0.347 63.416 63.100 -0.052 0.000 0.784 63 P CB 0.959 32.648 31.700 -0.018 0.000 0.923 64 G N 1.530 110.308 108.800 -0.037 0.000 2.583 64 G HA2 -0.233 3.728 3.960 0.000 0.000 0.292 64 G HA3 -0.233 3.728 3.960 0.000 0.000 0.292 64 G C -0.711 174.161 174.900 -0.046 0.000 1.203 64 G CA 0.144 45.231 45.100 -0.023 0.000 0.987 64 G HN 0.577 nan 8.290 nan 0.000 0.554 65 V N 1.160 121.080 119.914 0.010 0.000 2.370 65 V HA 0.582 4.702 4.120 0.000 0.000 0.283 65 V C 0.441 176.534 176.094 -0.002 0.000 1.023 65 V CA 0.052 62.365 62.300 0.021 0.000 0.857 65 V CB 1.387 33.327 31.823 0.195 0.000 0.985 65 V HN 0.819 nan 8.190 nan 0.000 0.443 66 S N 3.933 119.598 115.700 -0.058 0.000 2.499 66 S HA 0.604 5.074 4.470 0.000 0.000 0.279 66 S C -0.249 174.232 174.600 -0.199 0.000 1.219 66 S CA -0.474 57.656 58.200 -0.117 0.000 1.062 66 S CB 1.508 64.602 63.200 -0.178 0.000 0.978 66 S HN 0.480 nan 8.310 nan 0.000 0.489 67 V N 5.264 125.077 119.914 -0.168 0.000 2.487 67 V HA 0.523 4.644 4.120 0.000 0.000 0.298 67 V C -0.008 176.007 176.094 -0.132 0.000 1.028 67 V CA -0.682 61.548 62.300 -0.116 0.000 0.860 67 V CB 1.342 33.157 31.823 -0.012 0.000 0.991 67 V HN 0.964 nan 8.190 nan 0.000 0.427 68 M N 3.673 123.198 119.600 -0.125 0.000 2.777 68 M HA 0.974 5.454 4.480 0.000 0.000 0.307 68 M C -0.034 176.271 176.300 0.007 0.000 1.228 68 M CA -0.650 54.637 55.300 -0.022 0.000 0.871 68 M CB 2.003 34.594 32.600 -0.015 0.000 1.721 68 M HN 0.557 nan 8.290 nan 0.000 0.487 69 A N 1.284 124.124 122.820 0.034 0.000 2.425 69 A HA 0.294 4.614 4.320 0.000 0.000 0.242 69 A C 0.819 178.411 177.584 0.013 0.000 1.077 69 A CA -0.374 51.677 52.037 0.023 0.000 0.781 69 A CB 0.165 19.182 19.000 0.027 0.000 1.020 69 A HN 1.024 nan 8.150 nan 0.000 0.494 70 R N 0.196 120.701 120.500 0.008 0.000 2.152 70 R HA -0.076 4.265 4.340 0.000 0.000 0.232 70 R C 0.497 176.801 176.300 0.006 0.000 1.117 70 R CA 1.727 57.829 56.100 0.004 0.000 0.981 70 R CB -0.222 30.080 30.300 0.003 0.000 0.870 70 R HN 0.858 nan 8.270 nan 0.000 0.451 71 R N -1.718 118.787 120.500 0.009 0.000 2.728 71 R HA 0.222 4.563 4.340 0.000 0.000 0.274 71 R C -0.255 176.051 176.300 0.010 0.000 1.030 71 R CA -0.915 55.190 56.100 0.007 0.000 0.876 71 R CB 0.689 30.992 30.300 0.005 0.000 1.259 71 R HN -0.295 nan 8.270 nan 0.000 0.468 72 K N 0.496 120.900 120.400 0.007 0.000 2.097 72 K HA -0.171 4.149 4.320 0.000 0.000 0.206 72 K C 0.638 177.243 176.600 0.008 0.000 1.049 72 K CA 2.242 58.533 56.287 0.007 0.000 0.933 72 K CB 0.064 32.566 32.500 0.003 0.000 0.717 72 K HN 0.568 nan 8.250 nan 0.000 0.442 73 E N 0.721 120.925 120.200 0.007 0.000 2.265 73 E HA -0.153 4.197 4.350 0.000 0.000 0.196 73 E C 1.116 177.722 176.600 0.011 0.000 0.996 73 E CA 1.095 57.499 56.400 0.008 0.000 0.832 73 E CB 0.043 29.747 29.700 0.006 0.000 0.756 73 E HN 0.395 nan 8.360 nan 0.000 0.491 74 E N -0.085 120.123 120.200 0.012 0.000 2.479 74 E HA 0.006 4.356 4.350 0.000 0.000 0.193 74 E C 1.165 177.777 176.600 0.020 0.000 1.049 74 E CA -0.048 56.361 56.400 0.016 0.000 0.870 74 E CB 0.227 29.936 29.700 0.015 0.000 0.944 74 E HN 0.306 nan 8.360 nan 0.000 0.492 75 E N 0.353 120.564 120.200 0.019 0.000 2.046 75 E HA -0.140 4.210 4.350 0.000 0.000 0.190 75 E C 1.871 178.485 176.600 0.024 0.000 0.982 75 E CA 0.728 57.142 56.400 0.023 0.000 0.800 75 E CB 0.091 29.801 29.700 0.017 0.000 0.756 75 E HN 0.280 nan 8.360 nan 0.000 0.449 76 I N 1.625 122.206 120.570 0.019 0.000 2.163 76 I HA -0.212 3.958 4.170 0.000 0.000 0.243 76 I C -0.690 175.441 176.117 0.024 0.000 1.085 76 I CA 1.109 62.421 61.300 0.020 0.000 1.347 76 I CB -1.117 36.892 38.000 0.016 0.000 1.044 76 I HN 0.136 nan 8.210 nan 0.000 0.408 77 P HA -0.154 nan 4.420 nan 0.000 0.217 77 P C 1.908 179.228 177.300 0.034 0.000 1.151 77 P CA 1.111 64.228 63.100 0.028 0.000 0.828 77 P CB -0.066 31.649 31.700 0.026 0.000 0.788 78 L N -0.665 120.579 121.223 0.035 0.000 1.990 78 L HA -0.159 4.181 4.340 0.000 0.000 0.213 78 L C 2.326 179.225 176.870 0.049 0.000 1.072 78 L CA 2.280 57.145 54.840 0.042 0.000 0.755 78 L CB -1.227 40.858 42.059 0.043 0.000 0.889 78 L HN -0.156 nan 8.230 nan 0.000 0.432 79 M N -1.757 117.871 119.600 0.046 0.000 2.349 79 M HA -0.039 4.441 4.480 0.000 0.000 0.266 79 M C 2.060 178.387 176.300 0.044 0.000 1.076 79 M CA 1.409 56.739 55.300 0.050 0.000 1.126 79 M CB -1.313 31.314 32.600 0.044 0.000 1.392 79 M HN 0.285 nan 8.290 nan 0.000 0.440 80 T N 0.759 115.335 114.554 0.036 0.000 2.939 80 T HA 0.131 4.481 4.350 0.000 0.000 0.254 80 T C 1.989 176.707 174.700 0.030 0.000 1.041 80 T CA 0.756 62.874 62.100 0.029 0.000 1.142 80 T CB 0.044 68.927 68.868 0.025 0.000 0.874 80 T HN 0.266 nan 8.240 nan 0.000 0.452 81 L N 0.821 122.066 121.223 0.038 0.000 2.307 81 L HA 0.175 4.516 4.340 0.000 0.000 0.211 81 L C 0.894 177.796 176.870 0.054 0.000 1.099 81 L CA 0.133 55.000 54.840 0.044 0.000 0.816 81 L CB -0.248 41.842 42.059 0.051 0.000 0.952 81 L HN 0.044 nan 8.230 nan 0.000 0.455 82 S N -0.033 115.701 115.700 0.056 0.000 2.498 82 S HA 0.120 4.590 4.470 0.000 0.000 0.281 82 S C -0.117 174.518 174.600 0.058 0.000 1.265 82 S CA -0.360 57.880 58.200 0.066 0.000 1.071 82 S CB 0.328 63.567 63.200 0.066 0.000 0.894 82 S HN 0.201 nan 8.310 nan 0.000 0.491 83 C N 4.043 123.381 119.300 0.063 0.000 2.456 83 C HA 0.486 4.947 4.460 0.000 0.000 0.325 83 C C 0.666 175.692 174.990 0.060 0.000 1.217 83 C CA -1.087 57.956 59.018 0.040 0.000 1.687 83 C CB 0.247 27.990 27.740 0.004 0.000 2.270 83 C HN 0.784 nan 8.230 nan 0.000 0.499 84 I N 3.031 123.629 120.570 0.046 0.000 2.741 84 I HA 0.277 4.447 4.170 0.000 0.000 0.288 84 I C 1.429 177.579 176.117 0.055 0.000 1.192 84 I CA 1.984 63.316 61.300 0.054 0.000 1.426 84 I CB -0.045 37.980 38.000 0.040 0.000 1.367 84 I HN 1.104 nan 8.210 nan 0.000 0.563 85 G N 4.271 113.122 108.800 0.084 0.000 2.234 85 G HA2 -0.266 3.694 3.960 0.000 0.000 0.235 85 G HA3 -0.266 3.694 3.960 0.000 0.000 0.235 85 G C 0.246 175.291 174.900 0.243 0.000 0.997 85 G CA -0.236 44.916 45.100 0.087 0.000 0.623 85 G HN 0.666 nan 8.290 nan 0.000 0.514 86 N N 1.270 120.106 118.700 0.228 0.000 2.441 86 N HA 0.338 5.078 4.740 0.000 0.000 0.251 86 N C 0.181 175.865 175.510 0.290 0.000 1.242 86 N CA 0.126 53.334 53.050 0.265 0.000 0.898 86 N CB 0.516 39.120 38.487 0.195 0.000 1.100 86 N HN 0.491 nan 8.380 nan 0.000 0.443 87 E N 1.283 121.627 120.200 0.240 0.000 2.392 87 E HA 0.135 4.485 4.350 0.000 0.000 0.264 87 E C -1.183 175.411 176.600 -0.009 0.000 1.024 87 E CA -0.265 56.177 56.400 0.069 0.000 0.903 87 E CB 0.656 30.388 29.700 0.055 0.000 0.963 87 E HN 0.151 nan 8.360 nan 0.000 0.432 88 V N 5.981 125.825 119.914 -0.117 0.000 2.638 88 V HA 0.420 4.540 4.120 0.000 0.000 0.306 88 V C -0.375 175.728 176.094 0.015 0.000 1.052 88 V CA -0.695 61.577 62.300 -0.047 0.000 0.885 88 V CB 1.610 33.371 31.823 -0.102 0.000 0.999 88 V HN 0.552 nan 8.190 nan 0.000 0.424 89 I N 3.982 124.592 120.570 0.066 0.000 2.465 89 I HA 0.459 4.629 4.170 0.000 0.000 0.291 89 I C -0.281 175.883 176.117 0.077 0.000 1.014 89 I CA -0.945 60.398 61.300 0.071 0.000 1.093 89 I CB 2.169 40.179 38.000 0.017 0.000 1.267 89 I HN 0.280 nan 8.210 nan 0.000 0.431 90 V N 6.764 126.704 119.914 0.043 0.000 2.508 90 V HA 0.150 4.270 4.120 0.000 0.000 0.281 90 V C 0.876 176.946 176.094 -0.039 0.000 1.041 90 V CA 0.068 62.342 62.300 -0.043 0.000 1.016 90 V CB 1.118 32.824 31.823 -0.195 0.000 0.984 90 V HN 0.733 nan 8.190 nan 0.000 0.478 91 M N 3.324 122.905 119.600 -0.032 0.000 2.306 91 M HA 0.219 4.699 4.480 0.000 0.000 0.292 91 M C 0.425 176.706 176.300 -0.031 0.000 1.018 91 M CA 0.279 55.564 55.300 -0.025 0.000 1.007 91 M CB 0.526 33.119 32.600 -0.011 0.000 1.510 91 M HN 0.852 nan 8.290 nan 0.000 0.537 92 S N -1.422 114.252 115.700 -0.043 0.000 2.671 92 S HA 0.882 5.352 4.470 0.000 0.000 0.277 92 S C 0.111 174.677 174.600 -0.056 0.000 1.165 92 S CA -0.010 58.165 58.200 -0.042 0.000 0.822 92 S CB 1.982 65.162 63.200 -0.033 0.000 1.150 92 S HN 0.548 nan 8.310 nan 0.000 0.479 93 G N 0.936 109.706 108.800 -0.049 0.000 2.725 93 G HA2 -0.115 3.845 3.960 0.000 0.000 0.220 93 G HA3 -0.115 3.845 3.960 0.000 0.000 0.220 93 G C -0.299 174.566 174.900 -0.059 0.000 1.357 93 G CA 0.232 45.300 45.100 -0.054 0.000 0.866 93 G HN 0.757 nan 8.290 nan 0.000 0.548 94 D N 0.280 120.644 120.400 -0.060 0.000 2.312 94 D HA 0.192 4.832 4.640 0.000 0.000 0.211 94 D C 2.210 178.465 176.300 -0.074 0.000 0.964 94 D CA 1.464 55.430 54.000 -0.058 0.000 0.877 94 D CB -0.127 40.643 40.800 -0.049 0.000 0.924 94 D HN 0.924 nan 8.370 nan 0.000 0.515 95 A N 0.375 123.131 122.820 -0.107 0.000 2.423 95 A HA 0.047 4.367 4.320 0.000 0.000 0.246 95 A C 0.940 178.446 177.584 -0.131 0.000 1.278 95 A CA -0.375 51.578 52.037 -0.140 0.000 0.903 95 A CB -0.188 18.675 19.000 -0.229 0.000 0.997 95 A HN -0.039 nan 8.150 nan 0.000 0.510 96 K N 0.228 120.571 120.400 -0.095 0.000 2.530 96 K HA 0.189 4.509 4.320 0.000 0.000 0.280 96 K C 1.275 177.838 176.600 -0.061 0.000 1.004 96 K CA 1.308 57.551 56.287 -0.073 0.000 1.071 96 K CB -0.139 32.329 32.500 -0.052 0.000 0.876 96 K HN 0.826 nan 8.250 nan 0.000 0.487 97 G N 2.142 110.912 108.800 -0.050 0.000 2.241 97 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 97 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 97 G C -0.052 174.829 174.900 -0.031 0.000 0.998 97 G CA 0.205 45.285 45.100 -0.034 0.000 0.621 97 G HN 0.650 nan 8.290 nan 0.000 0.519 98 S N 0.997 116.664 115.700 -0.056 0.000 2.572 98 S HA 0.607 5.077 4.470 0.000 0.000 0.279 98 S C 0.564 175.197 174.600 0.055 0.000 1.341 98 S CA 0.011 58.191 58.200 -0.034 0.000 1.043 98 S CB 1.003 64.128 63.200 -0.126 0.000 0.887 98 S HN 0.567 nan 8.310 nan 0.000 0.516 99 R N 0.497 121.050 120.500 0.090 0.000 2.740 99 R HA 0.742 5.083 4.340 0.000 0.000 0.282 99 R C 0.275 176.560 176.300 -0.025 0.000 0.969 99 R CA -0.690 55.427 56.100 0.028 0.000 0.918 99 R CB 2.065 32.301 30.300 -0.106 0.000 1.175 99 R HN 0.741 nan 8.270 nan 0.000 0.464 100 G N 0.989 109.587 108.800 -0.338 0.000 2.782 100 G HA2 0.674 4.635 3.960 0.000 0.000 0.304 100 G HA3 0.674 4.635 3.960 0.000 0.000 0.304 100 G C -1.748 172.630 174.900 -0.871 0.000 1.315 100 G CA -0.438 44.239 45.100 -0.706 0.000 0.791 100 G HN 0.276 nan 8.290 nan 0.000 0.519 101 F N -0.589 119.236 119.950 -0.209 0.000 2.578 101 F HA 0.505 5.032 4.527 0.000 0.000 0.311 101 F C 0.224 175.966 175.800 -0.097 0.000 1.094 101 F CA -0.852 57.098 58.000 -0.083 0.000 0.923 101 F CB 2.356 41.353 39.000 -0.004 0.000 1.230 101 F HN 0.245 nan 8.300 nan 0.000 0.450 102 V N 1.897 121.909 119.914 0.162 0.000 2.529 102 V HA 0.099 4.219 4.120 0.000 0.000 0.292 102 V C 0.975 177.132 176.094 0.105 0.000 1.028 102 V CA 0.758 63.114 62.300 0.092 0.000 1.074 102 V CB 0.782 32.660 31.823 0.092 0.000 0.958 102 V HN 1.021 nan 8.190 nan 0.000 0.481 103 T N 1.036 115.636 114.554 0.077 0.000 3.037 103 T HA 0.489 4.839 4.350 0.000 0.000 0.251 103 T C 0.705 175.439 174.700 0.057 0.000 1.079 103 T CA 0.479 62.617 62.100 0.063 0.000 1.067 103 T CB 0.490 69.392 68.868 0.058 0.000 0.948 103 T HN 1.143 nan 8.240 nan 0.000 0.496 104 G N 0.678 109.520 108.800 0.070 0.000 2.321 104 G HA2 0.501 4.461 3.960 0.000 0.000 0.296 104 G HA3 0.501 4.461 3.960 0.000 0.000 0.296 104 G C -2.293 172.672 174.900 0.108 0.000 1.287 104 G CA -0.661 44.487 45.100 0.080 0.000 0.846 104 G HN 0.594 nan 8.290 nan 0.000 0.508 105 K N -0.828 119.655 120.400 0.138 0.000 2.587 105 K HA 0.610 4.930 4.320 0.000 0.000 0.276 105 K C -2.034 174.720 176.600 0.256 0.000 0.956 105 K CA -1.018 55.374 56.287 0.176 0.000 0.857 105 K CB 2.163 34.741 32.500 0.131 0.000 1.431 105 K HN 0.831 nan 8.250 nan 0.000 0.420 106 H N 0.602 119.751 119.070 0.132 0.000 2.924 106 H HA 0.345 4.902 4.556 0.000 0.000 0.333 106 H C -0.713 174.653 175.328 0.064 0.000 0.979 106 H CA -0.741 55.389 56.048 0.136 0.000 1.326 106 H CB 1.713 31.553 29.762 0.131 0.000 1.600 106 H HN 0.916 nan 8.280 nan 0.000 0.520 107 G N 1.814 110.698 108.800 0.141 0.000 2.539 107 G HA2 0.442 4.402 3.960 0.000 0.000 0.258 107 G HA3 0.442 4.402 3.960 0.000 0.000 0.258 107 G C 0.701 175.474 174.900 -0.210 0.000 1.202 107 G CA 0.418 45.504 45.100 -0.023 0.000 0.851 107 G HN 1.049 nan 8.290 nan 0.000 0.556 108 G N -0.580 108.121 108.800 -0.165 0.000 4.013 108 G HA2 -0.216 3.744 3.960 0.000 0.000 0.255 108 G HA3 -0.216 3.744 3.960 0.000 0.000 0.255 108 G C 1.644 176.399 174.900 -0.242 0.000 1.765 108 G CA 1.318 46.306 45.100 -0.188 0.000 1.396 108 G HN 1.965 nan 8.290 nan 0.000 0.605 109 V N -0.885 118.783 119.914 -0.410 0.000 2.688 109 V HA 0.082 4.202 4.120 0.000 0.000 0.256 109 V C 1.109 176.995 176.094 -0.348 0.000 1.084 109 V CA 2.152 64.183 62.300 -0.448 0.000 1.103 109 V CB -1.029 30.339 31.823 -0.758 0.000 0.688 109 V HN 1.406 nan 8.190 nan 0.000 0.480 110 N N 0.904 119.431 118.700 -0.287 0.000 2.699 110 N HA -0.180 4.560 4.740 0.000 0.000 0.257 110 N C -0.280 175.299 175.510 0.115 0.000 1.077 110 N CA 1.166 54.175 53.050 -0.069 0.000 0.702 110 N CB -2.083 36.393 38.487 -0.018 0.000 0.886 110 N HN 0.913 nan 8.380 nan 0.000 0.549 111 H N -1.302 117.758 119.070 -0.017 0.000 2.529 111 H HA 0.595 5.151 4.556 0.000 0.000 0.348 111 H C -0.052 175.314 175.328 0.064 0.000 1.152 111 H CA -1.061 55.002 56.048 0.025 0.000 1.202 111 H CB 1.756 31.540 29.762 0.037 0.000 1.562 111 H HN -0.087 nan 8.280 nan 0.000 0.515 112 V N 4.535 124.548 119.914 0.165 0.000 2.483 112 V HA 0.237 4.357 4.120 0.000 0.000 0.295 112 V C -0.157 175.992 176.094 0.092 0.000 1.035 112 V CA -0.646 61.725 62.300 0.118 0.000 0.896 112 V CB 1.553 33.424 31.823 0.080 0.000 0.986 112 V HN 0.461 nan 8.190 nan 0.000 0.447 113 L N 5.128 126.407 121.223 0.093 0.000 2.325 113 L HA 0.799 5.139 4.340 0.000 0.000 0.278 113 L C -0.841 176.048 176.870 0.031 0.000 1.023 113 L CA -0.787 54.094 54.840 0.069 0.000 0.811 113 L CB 1.909 44.025 42.059 0.095 0.000 1.249 113 L HN 0.326 nan 8.230 nan 0.000 0.431 114 V N 0.554 120.461 119.914 -0.013 0.000 2.808 114 V HA 0.264 4.384 4.120 0.000 0.000 0.308 114 V C -1.070 174.925 176.094 -0.165 0.000 1.099 114 V CA -0.708 61.517 62.300 -0.126 0.000 0.920 114 V CB 2.039 33.711 31.823 -0.251 0.000 1.014 114 V HN 0.731 nan 8.190 nan 0.000 0.425 115 H N 3.775 122.687 119.070 -0.263 0.000 2.519 115 H HA 0.711 5.267 4.556 0.000 0.000 0.316 115 H C -1.369 173.725 175.328 -0.390 0.000 1.065 115 H CA -0.247 55.692 56.048 -0.182 0.000 1.264 115 H CB 0.760 30.515 29.762 -0.013 0.000 1.413 115 H HN 0.430 nan 8.280 nan 0.000 0.465 116 F N 1.992 121.657 119.950 -0.476 0.000 2.541 116 F HA 0.240 4.767 4.527 0.000 0.000 0.331 116 F C 0.495 175.953 175.800 -0.571 0.000 1.057 116 F CA -1.063 56.708 58.000 -0.382 0.000 0.975 116 F CB 1.076 39.951 39.000 -0.208 0.000 1.246 116 F HN 0.593 nan 8.300 nan 0.000 0.484 117 E N 0.378 120.550 120.200 -0.046 0.000 2.408 117 E HA 0.018 4.368 4.350 0.000 0.000 0.259 117 E C 0.390 176.993 176.600 0.005 0.000 1.110 117 E CA -0.238 56.160 56.400 -0.003 0.000 0.929 117 E CB 0.883 30.637 29.700 0.089 0.000 0.971 117 E HN 0.882 nan 8.360 nan 0.000 0.438 118 E N 1.298 121.520 120.200 0.036 0.000 2.077 118 E HA -0.252 4.098 4.350 0.000 0.000 0.193 118 E C 1.812 178.437 176.600 0.042 0.000 0.989 118 E CA 1.741 58.169 56.400 0.046 0.000 0.800 118 E CB 0.012 29.753 29.700 0.069 0.000 0.746 118 E HN 0.716 nan 8.360 nan 0.000 0.452 119 E N -0.022 120.198 120.200 0.034 0.000 2.265 119 E HA -0.159 4.191 4.350 0.000 0.000 0.196 119 E C 2.006 178.606 176.600 0.000 0.000 0.996 119 E CA 1.200 57.612 56.400 0.020 0.000 0.832 119 E CB -0.085 29.625 29.700 0.017 0.000 0.756 119 E HN 0.173 nan 8.360 nan 0.000 0.491 120 V N 1.748 121.654 119.914 -0.013 0.000 2.453 120 V HA -0.209 3.911 4.120 0.000 0.000 0.247 120 V C 2.414 178.459 176.094 -0.081 0.000 1.048 120 V CA 1.248 63.502 62.300 -0.076 0.000 1.049 120 V CB -0.459 31.291 31.823 -0.123 0.000 0.672 120 V HN 0.303 nan 8.190 nan 0.000 0.457 121 L N 0.601 121.816 121.223 -0.013 0.000 2.083 121 L HA -0.110 4.230 4.340 0.000 0.000 0.209 121 L C 2.619 179.564 176.870 0.126 0.000 1.083 121 L CA 1.787 56.645 54.840 0.030 0.000 0.752 121 L CB -1.183 40.935 42.059 0.098 0.000 0.899 121 L HN 0.487 nan 8.230 nan 0.000 0.433 122 G N -0.065 108.801 108.800 0.111 0.000 2.470 122 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 122 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 122 G C 1.628 176.548 174.900 0.033 0.000 1.121 122 G CA 0.368 45.517 45.100 0.082 0.000 0.766 122 G HN 0.362 nan 8.290 nan 0.000 0.553 123 K N -0.503 119.893 120.400 -0.007 0.000 2.379 123 K HA 0.272 4.592 4.320 0.000 0.000 0.194 123 K C 0.536 177.103 176.600 -0.054 0.000 1.031 123 K CA -0.283 55.982 56.287 -0.036 0.000 1.037 123 K CB 0.296 32.759 32.500 -0.061 0.000 0.824 123 K HN 0.243 nan 8.250 nan 0.000 0.516 124 L N 1.377 122.564 121.223 -0.061 0.000 2.436 124 L HA 0.226 4.566 4.340 0.000 0.000 0.265 124 L C -0.151 176.696 176.870 -0.038 0.000 1.168 124 L CA -0.448 54.335 54.840 -0.095 0.000 0.815 124 L CB 0.558 42.525 42.059 -0.154 0.000 1.109 124 L HN 0.033 nan 8.230 nan 0.000 0.462 125 M N 1.733 121.302 119.600 -0.053 0.000 2.446 125 M HA 0.396 4.876 4.480 0.000 0.000 0.294 125 M C -0.977 175.300 176.300 -0.039 0.000 1.158 125 M CA -0.539 54.744 55.300 -0.028 0.000 0.899 125 M CB 1.890 34.475 32.600 -0.025 0.000 1.687 125 M HN 0.118 nan 8.290 nan 0.000 0.455 126 V N 5.033 124.930 119.914 -0.029 0.000 2.644 126 V HA 0.357 4.477 4.120 0.000 0.000 0.305 126 V C 1.342 177.415 176.094 -0.034 0.000 1.053 126 V CA 1.855 64.133 62.300 -0.037 0.000 1.186 126 V CB -0.008 31.799 31.823 -0.027 0.000 0.895 126 V HN 1.202 nan 8.190 nan 0.000 0.490 127 G N 3.609 112.386 108.800 -0.039 0.000 2.217 127 G HA2 -0.198 3.762 3.960 0.000 0.000 0.246 127 G HA3 -0.198 3.762 3.960 0.000 0.000 0.246 127 G C -0.036 174.843 174.900 -0.034 0.000 0.990 127 G CA 0.039 45.120 45.100 -0.032 0.000 0.627 127 G HN 0.697 nan 8.290 nan 0.000 0.522 128 D N 1.696 122.070 120.400 -0.043 0.000 2.472 128 D HA 0.349 4.989 4.640 0.000 0.000 0.237 128 D C 0.935 177.212 176.300 -0.038 0.000 1.141 128 D CA 0.494 54.465 54.000 -0.048 0.000 0.875 128 D CB 0.570 41.326 40.800 -0.073 0.000 1.192 128 D HN 0.448 nan 8.370 nan 0.000 0.450 129 K N 1.797 122.178 120.400 -0.031 0.000 2.270 129 K HA 0.352 4.672 4.320 0.000 0.000 0.276 129 K C -0.152 176.443 176.600 -0.009 0.000 1.023 129 K CA -0.378 55.898 56.287 -0.018 0.000 0.955 129 K CB 1.165 33.656 32.500 -0.015 0.000 0.975 129 K HN 0.288 nan 8.250 nan 0.000 0.471 130 I N 3.501 124.076 120.570 0.009 0.000 2.533 130 I HA 0.219 4.389 4.170 0.000 0.000 0.290 130 I C -0.989 175.149 176.117 0.035 0.000 1.056 130 I CA -0.913 60.409 61.300 0.037 0.000 1.057 130 I CB 1.522 39.558 38.000 0.060 0.000 1.240 130 I HN 0.451 nan 8.210 nan 0.000 0.423 131 L N 7.916 129.164 121.223 0.040 0.000 2.298 131 L HA 0.587 4.927 4.340 0.000 0.000 0.284 131 L C -0.771 176.122 176.870 0.039 0.000 1.013 131 L CA -0.023 54.836 54.840 0.032 0.000 0.824 131 L CB 0.920 42.991 42.059 0.020 0.000 1.221 131 L HN 0.380 nan 8.230 nan 0.000 0.418 132 I N 5.508 126.102 120.570 0.040 0.000 2.321 132 I HA 0.294 4.464 4.170 0.000 0.000 0.291 132 I C 0.136 176.284 176.117 0.052 0.000 0.998 132 I CA -0.465 60.864 61.300 0.048 0.000 1.227 132 I CB 0.886 38.918 38.000 0.054 0.000 1.368 132 I HN 0.439 nan 8.210 nan 0.000 0.466 133 K N 6.698 127.133 120.400 0.058 0.000 2.150 133 K HA 0.426 4.746 4.320 0.000 0.000 0.261 133 K C -0.103 176.567 176.600 0.118 0.000 1.127 133 K CA -0.305 56.018 56.287 0.059 0.000 0.989 133 K CB 0.690 33.206 32.500 0.027 0.000 1.475 133 K HN 0.659 nan 8.250 nan 0.000 0.391 134 A N 2.923 125.814 122.820 0.117 0.000 2.454 134 A HA 0.227 4.547 4.320 0.000 0.000 0.260 134 A C -1.030 176.712 177.584 0.263 0.000 1.106 134 A CA -0.077 52.054 52.037 0.156 0.000 0.780 134 A CB -0.038 19.025 19.000 0.106 0.000 1.044 134 A HN 0.760 nan 8.150 nan 0.000 0.498 135 W N 1.932 123.244 121.300 0.020 0.000 3.544 135 W HA 0.517 5.177 4.660 0.000 0.000 0.326 135 W C 0.282 176.802 176.519 0.001 0.000 1.137 135 W CA -0.037 57.314 57.345 0.011 0.000 1.252 135 W CB 1.136 30.607 29.460 0.018 0.000 1.302 135 W HN 1.451 nan 8.180 nan 0.000 0.467 136 G N 3.046 111.727 108.800 -0.199 0.000 3.302 136 G HA2 -0.115 3.846 3.960 0.000 0.000 0.216 136 G HA3 -0.115 3.846 3.960 0.000 0.000 0.216 136 G C -0.097 174.675 174.900 -0.213 0.000 1.008 136 G CA -0.663 44.215 45.100 -0.370 0.000 0.852 136 G HN 0.303 nan 8.290 nan 0.000 0.485 137 Q N 0.581 120.323 119.800 -0.095 0.000 2.332 137 Q HA 0.463 4.803 4.340 0.000 0.000 0.263 137 Q C 1.279 177.241 176.000 -0.064 0.000 0.979 137 Q CA 1.155 56.914 55.803 -0.073 0.000 0.885 137 Q CB 1.126 29.849 28.738 -0.026 0.000 1.218 137 Q HN 1.431 nan 8.270 nan 0.000 0.405 138 G N 1.231 109.986 108.800 -0.074 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 -0.107 174.736 174.900 -0.095 0.000 0.987 138 G CA 0.021 45.084 45.100 -0.061 0.000 0.635 138 G HN 0.484 nan 8.290 nan 0.000 0.520 139 L N 1.429 122.556 121.223 -0.160 0.000 2.540 139 L HA 0.558 4.898 4.340 0.000 0.000 0.276 139 L C 0.358 177.119 176.870 -0.182 0.000 1.212 139 L CA 0.688 55.400 54.840 -0.213 0.000 0.893 139 L CB 0.323 42.176 42.059 -0.343 0.000 1.138 139 L HN 0.254 nan 8.230 nan 0.000 0.491 140 K N 5.458 125.771 120.400 -0.145 0.000 2.371 140 K HA 0.496 4.816 4.320 0.000 0.000 0.251 140 K C -1.290 175.259 176.600 -0.084 0.000 0.934 140 K CA -0.736 55.489 56.287 -0.103 0.000 0.798 140 K CB 1.710 34.176 32.500 -0.056 0.000 1.204 140 K HN 0.515 nan 8.250 nan 0.000 0.427 141 L N 5.124 126.319 121.223 -0.047 0.000 2.295 141 L HA 0.193 4.533 4.340 0.000 0.000 0.288 141 L C 1.123 178.018 176.870 0.042 0.000 1.079 141 L CA -0.229 54.636 54.840 0.040 0.000 0.830 141 L CB 0.215 42.353 42.059 0.130 0.000 1.200 141 L HN 0.600 nan 8.230 nan 0.000 0.438 142 L N 1.971 123.204 121.223 0.018 0.000 2.201 142 L HA -0.105 4.235 4.340 0.000 0.000 0.212 142 L C 1.328 178.161 176.870 -0.062 0.000 1.105 142 L CA 0.898 55.729 54.840 -0.015 0.000 0.775 142 L CB -0.132 41.921 42.059 -0.010 0.000 0.913 142 L HN 0.675 nan 8.230 nan 0.000 0.440 143 D N -1.573 118.752 120.400 -0.125 0.000 2.340 143 D HA 0.012 4.652 4.640 0.000 0.000 0.220 143 D C 0.430 176.369 176.300 -0.601 0.000 1.039 143 D CA 0.648 54.440 54.000 -0.347 0.000 0.866 143 D CB 0.225 40.768 40.800 -0.428 0.000 0.913 143 D HN 0.404 nan 8.370 nan 0.000 0.523 144 H N 0.103 119.174 119.070 0.002 0.000 2.439 144 H HA 0.148 4.704 4.556 0.000 0.000 0.228 144 H C -1.708 173.614 175.328 -0.011 0.000 1.423 144 H CA -1.108 54.939 56.048 -0.002 0.000 1.386 144 H CB 1.401 31.165 29.762 0.004 0.000 1.641 144 H HN 0.012 nan 8.280 nan 0.000 0.508 145 P HA -0.109 nan 4.420 nan 0.000 0.222 145 P C 0.649 177.967 177.300 0.029 0.000 1.147 145 P CA 0.946 64.061 63.100 0.026 0.000 0.790 145 P CB 0.568 32.271 31.700 0.006 0.000 0.780 146 D N -0.476 119.948 120.400 0.040 0.000 2.340 146 D HA 0.058 4.698 4.640 0.000 0.000 0.220 146 D C 0.285 176.593 176.300 0.012 0.000 1.039 146 D CA 0.284 54.299 54.000 0.025 0.000 0.866 146 D CB 0.383 41.198 40.800 0.025 0.000 0.913 146 D HN 0.073 nan 8.370 nan 0.000 0.523 147 V N 2.602 122.530 119.914 0.025 0.000 2.333 147 V HA 0.143 4.263 4.120 0.000 0.000 0.274 147 V C 0.270 176.345 176.094 -0.030 0.000 1.028 147 V CA -0.717 61.579 62.300 -0.005 0.000 0.851 147 V CB 1.528 33.349 31.823 -0.003 0.000 1.000 147 V HN -0.170 nan 8.190 nan 0.000 0.456 148 K N 4.342 124.702 120.400 -0.066 0.000 2.156 148 K HA 0.662 4.982 4.320 0.000 0.000 0.271 148 K C -0.337 176.195 176.600 -0.114 0.000 0.995 148 K CA -0.398 55.827 56.287 -0.103 0.000 0.890 148 K CB 2.226 34.634 32.500 -0.154 0.000 1.073 148 K HN 0.557 nan 8.250 nan 0.000 0.454 149 V N -0.284 119.538 119.914 -0.154 0.000 2.919 149 V HA 0.810 4.930 4.120 0.000 0.000 0.316 149 V C -0.302 175.675 176.094 -0.196 0.000 1.077 149 V CA -1.058 61.122 62.300 -0.199 0.000 0.977 149 V CB 1.673 33.269 31.823 -0.379 0.000 1.039 149 V HN 0.949 nan 8.190 nan 0.000 0.441 150 M N 0.611 120.107 119.600 -0.173 0.000 2.956 150 M HA 0.598 5.078 4.480 0.000 0.000 0.272 150 M C -0.417 175.822 176.300 -0.101 0.000 1.132 150 M CA -0.639 54.579 55.300 -0.137 0.000 0.805 150 M CB 1.738 34.276 32.600 -0.103 0.000 1.639 150 M HN 0.620 nan 8.290 nan 0.000 0.520 151 N N -0.200 118.454 118.700 -0.076 0.000 2.753 151 N HA -0.161 4.579 4.740 0.000 0.000 0.251 151 N C -0.997 174.492 175.510 -0.036 0.000 1.097 151 N CA 1.512 54.541 53.050 -0.035 0.000 0.786 151 N CB -1.230 37.254 38.487 -0.005 0.000 1.137 151 N HN 0.788 nan 8.380 nan 0.000 0.566 152 I N 0.248 120.766 120.570 -0.086 0.000 2.569 152 I HA 0.156 4.326 4.170 0.000 0.000 0.290 152 I C -0.347 175.680 176.117 -0.151 0.000 1.088 152 I CA -0.721 60.536 61.300 -0.072 0.000 1.047 152 I CB 1.570 39.564 38.000 -0.010 0.000 1.237 152 I HN -0.083 nan 8.210 nan 0.000 0.421 153 D N 8.887 129.228 120.400 -0.098 0.000 2.487 153 D HA 0.031 4.671 4.640 0.000 0.000 0.243 153 D C -1.801 174.333 176.300 -0.277 0.000 1.154 153 D CA -0.942 52.957 54.000 -0.167 0.000 0.876 153 D CB 1.736 42.550 40.800 0.023 0.000 1.161 153 D HN 0.306 nan 8.370 nan 0.000 0.478 154 P HA -0.118 nan 4.420 nan 0.000 0.218 154 P C 0.640 177.823 177.300 -0.194 0.000 1.148 154 P CA 0.847 63.665 63.100 -0.471 0.000 0.822 154 P CB 0.342 31.577 31.700 -0.775 0.000 0.784 155 D N -0.984 119.346 120.400 -0.118 0.000 2.117 155 D HA -0.105 4.535 4.640 0.000 0.000 0.198 155 D C 1.853 178.111 176.300 -0.070 0.000 0.982 155 D CA 0.781 54.783 54.000 0.003 0.000 0.828 155 D CB -0.869 40.033 40.800 0.170 0.000 0.967 155 D HN 0.055 nan 8.370 nan 0.000 0.464 156 L N 0.073 121.260 121.223 -0.060 0.000 2.083 156 L HA -0.081 4.259 4.340 0.000 0.000 0.209 156 L C 2.041 178.827 176.870 -0.140 0.000 1.083 156 L CA 1.271 56.043 54.840 -0.114 0.000 0.752 156 L CB -0.732 41.281 42.059 -0.076 0.000 0.899 156 L HN -0.066 nan 8.230 nan 0.000 0.433 157 F N 1.026 120.840 119.950 -0.226 0.000 2.120 157 F HA -0.254 4.273 4.527 0.000 0.000 0.300 157 F C 2.269 177.918 175.800 -0.251 0.000 1.095 157 F CA 2.099 59.968 58.000 -0.218 0.000 1.249 157 F CB -0.320 38.555 39.000 -0.209 0.000 0.995 157 F HN 0.258 nan 8.300 nan 0.000 0.480 158 E N -0.339 119.681 120.200 -0.300 0.000 2.472 158 E HA -0.158 4.192 4.350 0.000 0.000 0.200 158 E C 1.384 177.721 176.600 -0.439 0.000 1.046 158 E CA 0.697 56.781 56.400 -0.528 0.000 0.871 158 E CB -0.088 29.130 29.700 -0.803 0.000 0.806 158 E HN 0.491 nan 8.360 nan 0.000 0.533 159 K N -0.064 120.072 120.400 -0.441 0.000 2.374 159 K HA 0.181 4.502 4.320 0.000 0.000 0.202 159 K C 1.155 177.283 176.600 -0.787 0.000 1.040 159 K CA -0.121 55.850 56.287 -0.527 0.000 1.085 159 K CB 0.636 32.792 32.500 -0.574 0.000 0.873 159 K HN 0.060 nan 8.250 nan 0.000 0.539 160 L N 0.258 121.110 121.223 -0.619 0.000 2.610 160 L HA 0.082 4.422 4.340 0.000 0.000 0.232 160 L C 1.008 177.706 176.870 -0.285 0.000 1.149 160 L CA 0.525 55.066 54.840 -0.497 0.000 0.872 160 L CB -0.290 41.554 42.059 -0.358 0.000 0.992 160 L HN 0.423 nan 8.230 nan 0.000 0.447 161 G N 0.917 109.562 108.800 -0.257 0.000 2.143 161 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 161 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 161 G C 0.207 175.030 174.900 -0.128 0.000 0.991 161 G CA -0.204 44.816 45.100 -0.134 0.000 0.689 161 G HN 0.300 nan 8.290 nan 0.000 0.522 162 I N 0.197 120.644 120.570 -0.205 0.000 2.634 162 I HA 0.352 4.522 4.170 0.000 0.000 0.284 162 I C 0.714 176.772 176.117 -0.098 0.000 1.124 162 I CA 0.384 61.581 61.300 -0.173 0.000 1.417 162 I CB 1.061 38.872 38.000 -0.315 0.000 1.396 162 I HN 0.166 nan 8.210 nan 0.000 0.571 163 Q N 4.997 124.783 119.800 -0.023 0.000 2.274 163 Q HA 0.246 4.587 4.340 0.000 0.000 0.268 163 Q C -0.963 175.086 176.000 0.081 0.000 1.015 163 Q CA -0.618 55.195 55.803 0.017 0.000 0.775 163 Q CB 2.371 31.107 28.738 -0.002 0.000 1.256 163 Q HN 0.509 nan 8.270 nan 0.000 0.442 164 E N 3.230 123.466 120.200 0.061 0.000 2.259 164 E HA 0.198 4.548 4.350 0.000 0.000 0.281 164 E C -1.128 175.540 176.600 0.113 0.000 1.037 164 E CA -0.050 56.400 56.400 0.084 0.000 0.854 164 E CB 0.716 30.484 29.700 0.113 0.000 1.051 164 E HN 0.306 nan 8.360 nan 0.000 0.409 165 K N 4.246 124.740 120.400 0.157 0.000 2.615 165 K HA 0.168 4.489 4.320 0.000 0.000 0.249 165 K C -1.026 175.651 176.600 0.128 0.000 0.977 165 K CA -0.570 55.798 56.287 0.136 0.000 0.833 165 K CB 0.681 33.262 32.500 0.135 0.000 1.208 165 K HN 0.586 nan 8.250 nan 0.000 0.443 166 N N 2.893 121.645 118.700 0.087 0.000 2.740 166 N HA -0.201 4.539 4.740 0.000 0.000 0.248 166 N C 0.434 175.988 175.510 0.074 0.000 1.062 166 N CA 1.609 54.702 53.050 0.070 0.000 0.704 166 N CB -1.183 37.342 38.487 0.063 0.000 0.968 166 N HN 1.125 nan 8.380 nan 0.000 0.547 167 G N -1.432 107.431 108.800 0.105 0.000 2.184 167 G HA2 -0.357 3.603 3.960 0.000 0.000 0.264 167 G HA3 -0.357 3.603 3.960 0.000 0.000 0.264 167 G C 0.037 175.010 174.900 0.122 0.000 0.975 167 G CA 1.052 46.243 45.100 0.151 0.000 0.642 167 G HN 0.550 nan 8.290 nan 0.000 0.536 168 K N -0.320 120.097 120.400 0.029 0.000 2.259 168 K HA 0.721 5.041 4.320 0.000 0.000 0.249 168 K C -0.083 176.404 176.600 -0.189 0.000 0.942 168 K CA -0.949 55.269 56.287 -0.115 0.000 0.816 168 K CB 1.871 34.259 32.500 -0.186 0.000 1.155 168 K HN 0.149 nan 8.250 nan 0.000 0.428 169 I N 3.335 123.743 120.570 -0.270 0.000 2.328 169 I HA 0.195 4.365 4.170 0.000 0.000 0.287 169 I C -0.179 175.800 176.117 -0.229 0.000 1.012 169 I CA -0.669 60.501 61.300 -0.217 0.000 1.195 169 I CB 0.625 38.485 38.000 -0.233 0.000 1.350 169 I HN 0.391 nan 8.210 nan 0.000 0.464 170 H N 5.922 124.950 119.070 -0.070 0.000 2.517 170 H HA 0.418 4.974 4.556 0.000 0.000 0.317 170 H C -0.681 174.606 175.328 -0.068 0.000 1.080 170 H CA -0.474 55.539 56.048 -0.057 0.000 1.301 170 H CB 2.228 31.962 29.762 -0.046 0.000 1.425 170 H HN 0.240 nan 8.280 nan 0.000 0.471 171 V N 6.298 126.232 119.914 0.034 0.000 2.407 171 V HA 0.200 4.320 4.120 0.000 0.000 0.291 171 V C -2.264 173.830 176.094 0.000 0.000 1.018 171 V CA -2.011 60.283 62.300 -0.009 0.000 0.842 171 V CB 1.742 33.547 31.823 -0.029 0.000 0.996 171 V HN 0.612 nan 8.190 nan 0.000 0.426 172 P HA 0.291 nan 4.420 nan 0.000 0.271 172 P C -0.674 176.624 177.300 -0.003 0.000 1.226 172 P CA 0.130 63.229 63.100 -0.002 0.000 0.765 172 P CB 0.988 32.687 31.700 -0.001 0.000 0.835 173 V N 1.357 121.269 119.914 -0.003 0.000 3.007 173 V HA 0.456 4.576 4.120 0.000 0.000 0.311 173 V C 0.908 176.998 176.094 -0.008 0.000 1.120 173 V CA -0.684 61.612 62.300 -0.007 0.000 0.980 173 V CB 1.809 33.625 31.823 -0.013 0.000 1.033 173 V HN 0.296 nan 8.190 nan 0.000 0.429 174 V N -1.049 118.859 119.914 -0.010 0.000 3.354 174 V HA 0.802 4.923 4.120 0.000 0.000 0.258 174 V C 0.722 176.805 176.094 -0.017 0.000 1.159 174 V CA 1.013 63.306 62.300 -0.012 0.000 1.125 174 V CB -0.243 31.575 31.823 -0.009 0.000 0.774 174 V HN 2.029 nan 8.190 nan 0.000 0.464 175 A N -0.199 122.607 122.820 -0.022 0.000 2.604 175 A HA 0.719 5.039 4.320 0.000 0.000 0.295 175 A C -1.028 176.534 177.584 -0.037 0.000 1.067 175 A CA -0.938 51.082 52.037 -0.030 0.000 0.683 175 A CB 1.359 20.339 19.000 -0.033 0.000 1.281 175 A HN 0.273 nan 8.150 nan 0.000 0.407 176 K N 1.371 121.746 120.400 -0.042 0.000 2.293 176 K HA 0.615 4.935 4.320 0.000 0.000 0.267 176 K C -1.310 175.246 176.600 -0.074 0.000 1.010 176 K CA -0.086 56.170 56.287 -0.050 0.000 0.875 176 K CB 1.620 34.098 32.500 -0.038 0.000 1.106 176 K HN 0.560 nan 8.250 nan 0.000 0.450 177 I N 5.339 125.848 120.570 -0.102 0.000 2.354 177 I HA 0.269 4.439 4.170 0.000 0.000 0.292 177 I C -2.161 173.841 176.117 -0.192 0.000 0.989 177 I CA -2.598 58.613 61.300 -0.148 0.000 1.188 177 I CB 1.615 39.516 38.000 -0.165 0.000 1.342 177 I HN 0.313 nan 8.210 nan 0.000 0.457 178 P HA 0.111 nan 4.420 nan 0.000 0.274 178 P C 0.497 177.589 177.300 -0.348 0.000 1.231 178 P CA -0.238 62.697 63.100 -0.274 0.000 0.790 178 P CB 1.060 32.538 31.700 -0.370 0.000 0.951 179 A N 3.172 125.867 122.820 -0.208 0.000 1.896 179 A HA -0.274 4.046 4.320 0.000 0.000 0.220 179 A C 1.956 179.461 177.584 -0.132 0.000 1.206 179 A CA 2.261 54.162 52.037 -0.226 0.000 0.647 179 A CB -2.126 17.017 19.000 0.238 0.000 0.828 179 A HN 0.819 nan 8.150 nan 0.000 0.455 180 H N -2.412 116.654 119.070 -0.007 0.000 2.543 180 H HA 0.044 4.600 4.556 0.000 0.000 0.286 180 H C 1.195 176.514 175.328 -0.015 0.000 1.037 180 H CA 1.205 57.253 56.048 0.000 0.000 1.250 180 H CB -0.414 29.342 29.762 -0.010 0.000 1.373 180 H HN 0.380 nan 8.280 nan 0.000 0.580 181 M N 0.716 120.135 119.600 -0.301 0.000 2.561 181 M HA 0.166 4.646 4.480 0.000 0.000 0.238 181 M C 0.165 176.392 176.300 -0.122 0.000 1.131 181 M CA 0.127 55.326 55.300 -0.167 0.000 1.046 181 M CB -0.110 32.355 32.600 -0.225 0.000 1.532 181 M HN 0.157 nan 8.290 nan 0.000 0.497 182 M N -0.438 119.093 119.600 -0.115 0.000 2.233 182 M HA 0.484 4.964 4.480 0.000 0.000 0.355 182 M C 0.998 177.335 176.300 0.062 0.000 1.191 182 M CA -0.111 55.136 55.300 -0.088 0.000 1.101 182 M CB 0.865 33.416 32.600 -0.083 0.000 1.592 182 M HN 0.175 nan 8.290 nan 0.000 0.461 183 G N 0.690 109.519 108.800 0.048 0.000 3.259 183 G HA2 0.185 4.145 3.960 0.000 0.000 0.193 183 G HA3 0.185 4.145 3.960 0.000 0.000 0.193 183 G C -0.530 174.421 174.900 0.085 0.000 1.457 183 G CA -0.239 44.898 45.100 0.062 0.000 0.771 183 G HN 0.596 nan 8.290 nan 0.000 0.765 184 S N 0.320 115.994 115.700 -0.045 0.000 2.575 184 S HA 0.394 4.864 4.470 0.000 0.000 0.295 184 S C 1.319 175.991 174.600 0.120 0.000 1.267 184 S CA 1.662 59.819 58.200 -0.073 0.000 1.074 184 S CB -0.041 62.924 63.200 -0.391 0.000 0.829 184 S HN 2.094 nan 8.310 nan 0.000 0.497 185 G N 4.234 113.107 108.800 0.121 0.000 2.278 185 G HA2 -0.196 3.764 3.960 0.000 0.000 0.210 185 G HA3 -0.196 3.764 3.960 0.000 0.000 0.210 185 G C 0.228 175.162 174.900 0.056 0.000 1.000 185 G CA -0.187 45.000 45.100 0.145 0.000 0.635 185 G HN 0.746 nan 8.290 nan 0.000 0.495 186 I N 1.830 122.463 120.570 0.105 0.000 2.775 186 I HA 0.295 4.465 4.170 0.000 0.000 0.290 186 I C 1.799 177.899 176.117 -0.028 0.000 1.203 186 I CA 2.160 63.463 61.300 0.005 0.000 1.433 186 I CB 0.523 38.585 38.000 0.103 0.000 1.354 186 I HN 1.157 nan 8.210 nan 0.000 0.579 187 G N 3.989 112.742 108.800 -0.078 0.000 2.213 187 G HA2 -0.208 3.752 3.960 0.000 0.000 0.236 187 G HA3 -0.208 3.752 3.960 0.000 0.000 0.236 187 G C 0.457 175.332 174.900 -0.042 0.000 0.991 187 G CA -0.100 44.972 45.100 -0.046 0.000 0.629 187 G HN 1.035 nan 8.290 nan 0.000 0.517 188 A N 0.486 123.274 122.820 -0.053 0.000 2.520 188 A HA 0.635 4.955 4.320 0.000 0.000 0.235 188 A C 1.729 179.291 177.584 -0.036 0.000 1.065 188 A CA 1.565 53.581 52.037 -0.034 0.000 0.764 188 A CB 0.456 19.438 19.000 -0.029 0.000 1.002 188 A HN 1.351 nan 8.150 nan 0.000 0.502 189 S N 0.396 116.088 115.700 -0.014 0.000 2.382 189 S HA -0.020 4.450 4.470 0.000 0.000 0.228 189 S C 0.948 175.551 174.600 0.006 0.000 1.027 189 S CA 1.591 59.789 58.200 -0.003 0.000 0.991 189 S CB -0.224 62.977 63.200 0.003 0.000 0.823 189 S HN 1.192 nan 8.310 nan 0.000 0.469 190 S N -0.552 115.147 115.700 -0.002 0.000 2.619 190 S HA 0.419 4.890 4.470 0.000 0.000 0.280 190 S C 0.667 175.253 174.600 -0.023 0.000 1.150 190 S CA -0.124 58.076 58.200 0.001 0.000 0.978 190 S CB 1.624 64.834 63.200 0.017 0.000 1.041 190 S HN 0.402 nan 8.310 nan 0.000 0.485 191 S N 3.610 119.280 115.700 -0.050 0.000 2.500 191 S HA -0.045 4.425 4.470 0.000 0.000 0.239 191 S C 1.704 176.290 174.600 -0.023 0.000 0.989 191 S CA 0.798 58.965 58.200 -0.056 0.000 0.951 191 S CB -0.387 62.761 63.200 -0.087 0.000 0.759 191 S HN 0.944 nan 8.310 nan 0.000 0.523 192 A N 1.564 124.373 122.820 -0.019 0.000 2.119 192 A HA 0.188 4.508 4.320 0.000 0.000 0.216 192 A C 2.114 179.706 177.584 0.014 0.000 1.152 192 A CA 0.967 53.000 52.037 -0.008 0.000 0.708 192 A CB -0.405 18.589 19.000 -0.010 0.000 0.805 192 A HN 0.781 nan 8.150 nan 0.000 0.460 193 S N -2.758 112.953 115.700 0.020 0.000 2.701 193 S HA 0.387 4.857 4.470 0.000 0.000 0.242 193 S C 0.214 174.843 174.600 0.049 0.000 1.025 193 S CA 0.391 58.611 58.200 0.033 0.000 1.016 193 S CB 0.058 63.273 63.200 0.025 0.000 0.977 193 S HN 0.335 nan 8.310 nan 0.000 0.546 194 T N 2.075 116.665 114.554 0.060 0.000 2.802 194 T HA 0.435 4.785 4.350 0.000 0.000 0.311 194 T C -2.352 172.430 174.700 0.136 0.000 1.405 194 T CA -0.591 61.568 62.100 0.098 0.000 1.016 194 T CB 1.641 70.558 68.868 0.081 0.000 1.352 194 T HN 0.363 nan 8.240 nan 0.000 0.498 195 D N 1.007 121.532 120.400 0.207 0.000 2.437 195 D HA 0.516 5.157 4.640 0.000 0.000 0.259 195 D C -0.668 175.836 176.300 0.341 0.000 1.118 195 D CA -0.251 53.900 54.000 0.251 0.000 1.017 195 D CB 0.864 41.801 40.800 0.229 0.000 1.120 195 D HN 0.586 nan 8.370 nan 0.000 0.541 196 Y N -2.499 117.849 120.300 0.080 0.000 2.615 196 Y HA 0.581 5.131 4.550 0.000 0.000 0.341 196 Y C -1.588 174.332 175.900 0.032 0.000 1.089 196 Y CA -1.698 56.449 58.100 0.078 0.000 1.049 196 Y CB 0.631 39.136 38.460 0.074 0.000 1.296 196 Y HN 0.041 nan 8.280 nan 0.000 0.470 197 D N 2.026 122.439 120.400 0.022 0.000 2.198 197 D HA 0.367 5.007 4.640 0.000 0.000 0.245 197 D C -0.318 175.869 176.300 -0.190 0.000 1.079 197 D CA -0.013 53.935 54.000 -0.087 0.000 0.854 197 D CB 1.497 42.308 40.800 0.018 0.000 1.148 197 D HN 0.606 nan 8.370 nan 0.000 0.456 198 I N 2.649 123.095 120.570 -0.208 0.000 2.421 198 I HA 0.036 4.206 4.170 0.000 0.000 0.291 198 I C 1.274 177.349 176.117 -0.071 0.000 1.089 198 I CA -0.110 61.093 61.300 -0.161 0.000 1.354 198 I CB 0.338 38.260 38.000 -0.131 0.000 1.413 198 I HN 0.279 nan 8.210 nan 0.000 0.513 199 M N 5.312 124.888 119.600 -0.040 0.000 3.057 199 M HA 0.497 4.977 4.480 0.000 0.000 0.246 199 M C 0.169 176.496 176.300 0.045 0.000 1.289 199 M CA -0.267 55.042 55.300 0.015 0.000 1.161 199 M CB -0.043 32.570 32.600 0.021 0.000 1.302 199 M HN 0.477 nan 8.290 nan 0.000 0.483 200 A N 1.040 123.897 122.820 0.061 0.000 2.309 200 A HA 0.503 4.824 4.320 0.000 0.000 0.290 200 A C 1.133 178.819 177.584 0.170 0.000 1.206 200 A CA -0.517 51.573 52.037 0.087 0.000 0.850 200 A CB 0.352 19.399 19.000 0.077 0.000 1.118 200 A HN 0.706 nan 8.150 nan 0.000 0.523 201 S N 2.518 118.290 115.700 0.121 0.000 2.489 201 S HA 0.018 4.488 4.470 0.000 0.000 0.228 201 S C 0.577 175.267 174.600 0.151 0.000 0.995 201 S CA 0.354 58.654 58.200 0.166 0.000 0.934 201 S CB -0.160 63.098 63.200 0.097 0.000 0.771 201 S HN 0.696 nan 8.310 nan 0.000 0.522 202 N N 0.973 119.637 118.700 -0.060 0.000 2.242 202 N HA 0.348 5.088 4.740 0.000 0.000 0.292 202 N C -2.626 172.565 175.510 -0.530 0.000 1.125 202 N CA -1.702 51.123 53.050 -0.375 0.000 0.783 202 N CB 2.211 40.577 38.487 -0.203 0.000 1.558 202 N HN -0.096 nan 8.380 nan 0.000 0.472 203 P HA -0.082 nan 4.420 nan 0.000 0.220 203 P C 0.495 177.648 177.300 -0.245 0.000 1.148 203 P CA 1.352 64.133 63.100 -0.531 0.000 0.803 203 P CB 0.618 32.016 31.700 -0.503 0.000 0.782 204 E N 0.091 120.161 120.200 -0.217 0.000 2.204 204 E HA -0.144 4.206 4.350 0.000 0.000 0.195 204 E C 1.595 178.140 176.600 -0.091 0.000 0.990 204 E CA 0.933 57.257 56.400 -0.127 0.000 0.821 204 E CB -0.805 28.829 29.700 -0.109 0.000 0.750 204 E HN 0.287 nan 8.360 nan 0.000 0.477 205 D N -0.026 120.318 120.400 -0.094 0.000 2.309 205 D HA -0.117 4.523 4.640 0.000 0.000 0.212 205 D C 1.045 177.320 176.300 -0.041 0.000 0.968 205 D CA 0.826 54.797 54.000 -0.049 0.000 0.882 205 D CB 0.108 40.890 40.800 -0.031 0.000 0.918 205 D HN 0.274 nan 8.370 nan 0.000 0.503 206 L N -0.989 120.197 121.223 -0.061 0.000 2.667 206 L HA 0.308 4.648 4.340 0.000 0.000 0.232 206 L C 1.349 178.189 176.870 -0.050 0.000 1.138 206 L CA -0.007 54.800 54.840 -0.055 0.000 0.921 206 L CB 0.255 42.282 42.059 -0.054 0.000 1.180 206 L HN -0.045 nan 8.230 nan 0.000 0.487 207 G N 1.118 109.888 108.800 -0.050 0.000 2.160 207 G HA2 -0.229 3.731 3.960 0.000 0.000 0.251 207 G HA3 -0.229 3.731 3.960 0.000 0.000 0.251 207 G C 0.107 174.980 174.900 -0.046 0.000 1.008 207 G CA 0.314 45.388 45.100 -0.042 0.000 0.724 207 G HN 0.317 nan 8.290 nan 0.000 0.514 208 V N -4.493 115.386 119.914 -0.059 0.000 3.040 208 V HA 0.946 5.066 4.120 0.000 0.000 0.312 208 V C 0.988 177.037 176.094 -0.075 0.000 1.115 208 V CA -0.126 62.141 62.300 -0.055 0.000 0.998 208 V CB 1.308 33.106 31.823 -0.042 0.000 1.042 208 V HN 1.239 nan 8.190 nan 0.000 0.433 209 A N 0.640 123.422 122.820 -0.062 0.000 2.072 209 A HA 0.324 4.644 4.320 0.000 0.000 0.216 209 A C 0.641 178.177 177.584 -0.081 0.000 1.156 209 A CA 1.658 53.652 52.037 -0.072 0.000 0.701 209 A CB -0.497 18.473 19.000 -0.051 0.000 0.816 209 A HN 1.082 nan 8.150 nan 0.000 0.458 210 D N -2.947 117.420 120.400 -0.055 0.000 2.622 210 D HA 0.533 5.173 4.640 0.000 0.000 0.255 210 D C -1.858 174.462 176.300 0.032 0.000 1.246 210 D CA -0.334 53.657 54.000 -0.016 0.000 0.795 210 D CB 1.378 42.179 40.800 0.003 0.000 1.369 210 D HN 0.029 nan 8.370 nan 0.000 0.425 211 L N 1.251 122.552 121.223 0.130 0.000 2.505 211 L HA 0.528 4.868 4.340 0.000 0.000 0.266 211 L C -1.322 175.633 176.870 0.140 0.000 0.954 211 L CA -0.312 54.612 54.840 0.140 0.000 0.852 211 L CB 1.645 43.838 42.059 0.223 0.000 1.282 211 L HN 0.363 nan 8.230 nan 0.000 0.403 212 K N 4.870 125.313 120.400 0.071 0.000 2.156 212 K HA 0.600 4.920 4.320 0.000 0.000 0.254 212 K C -0.968 175.649 176.600 0.028 0.000 0.950 212 K CA -0.875 55.449 56.287 0.061 0.000 0.849 212 K CB 1.755 34.279 32.500 0.041 0.000 1.100 212 K HN 0.528 nan 8.250 nan 0.000 0.434 213 L N 1.658 122.903 121.223 0.036 0.000 2.513 213 L HA 0.035 4.375 4.340 0.000 0.000 0.272 213 L C 1.291 178.160 176.870 -0.001 0.000 1.187 213 L CA 0.775 55.620 54.840 0.007 0.000 0.895 213 L CB -0.033 42.040 42.059 0.024 0.000 1.147 213 L HN 1.127 nan 8.230 nan 0.000 0.483 214 G N 1.615 110.407 108.800 -0.013 0.000 2.194 214 G HA2 -0.219 3.741 3.960 0.000 0.000 0.236 214 G HA3 -0.219 3.741 3.960 0.000 0.000 0.236 214 G C 0.096 174.989 174.900 -0.012 0.000 0.987 214 G CA -0.351 44.740 45.100 -0.016 0.000 0.635 214 G HN 0.594 nan 8.290 nan 0.000 0.520 215 D N 0.493 120.886 120.400 -0.012 0.000 2.399 215 D HA 0.472 5.112 4.640 0.000 0.000 0.241 215 D C 1.039 177.336 176.300 -0.006 0.000 1.133 215 D CA 0.156 54.152 54.000 -0.008 0.000 0.890 215 D CB 0.744 41.540 40.800 -0.006 0.000 1.201 215 D HN 0.360 nan 8.370 nan 0.000 0.432 216 I N 1.671 122.242 120.570 0.001 0.000 2.353 216 I HA 0.271 4.441 4.170 0.000 0.000 0.293 216 I C 0.229 176.340 176.117 -0.011 0.000 0.992 216 I CA -0.815 60.485 61.300 0.000 0.000 1.268 216 I CB 1.253 39.259 38.000 0.011 0.000 1.387 216 I HN 0.052 nan 8.210 nan 0.000 0.478 217 V N 2.676 122.578 119.914 -0.019 0.000 3.040 217 V HA 0.940 5.060 4.120 0.000 0.000 0.312 217 V C -0.310 175.766 176.094 -0.030 0.000 1.115 217 V CA -0.771 61.510 62.300 -0.031 0.000 0.998 217 V CB 1.730 33.523 31.823 -0.050 0.000 1.042 217 V HN 0.777 nan 8.190 nan 0.000 0.433 218 A N 3.101 125.899 122.820 -0.036 0.000 2.312 218 A HA 0.904 5.225 4.320 0.000 0.000 0.326 218 A C -0.532 177.019 177.584 -0.056 0.000 1.172 218 A CA -0.744 51.273 52.037 -0.034 0.000 0.821 218 A CB 0.702 19.684 19.000 -0.030 0.000 1.166 218 A HN 0.917 nan 8.150 nan 0.000 0.493 219 I N 2.038 122.580 120.570 -0.047 0.000 2.355 219 I HA 0.204 4.374 4.170 0.000 0.000 0.288 219 I C -0.066 176.017 176.117 -0.056 0.000 0.999 219 I CA -0.196 61.053 61.300 -0.084 0.000 1.163 219 I CB 1.697 39.655 38.000 -0.070 0.000 1.316 219 I HN 0.703 nan 8.210 nan 0.000 0.454 220 Q N 5.279 125.029 119.800 -0.084 0.000 2.288 220 Q HA 0.153 4.494 4.340 0.000 0.000 0.254 220 Q C -0.403 175.589 176.000 -0.013 0.000 0.932 220 Q CA -0.297 55.481 55.803 -0.041 0.000 0.902 220 Q CB 0.782 29.498 28.738 -0.035 0.000 1.203 220 Q HN 0.535 nan 8.270 nan 0.000 0.415 221 D N 0.944 121.345 120.400 0.001 0.000 2.945 221 D HA -0.189 4.452 4.640 0.000 0.000 0.225 221 D C -0.784 175.590 176.300 0.123 0.000 1.158 221 D CA 1.155 55.130 54.000 -0.042 0.000 0.805 221 D CB -1.253 39.519 40.800 -0.047 0.000 1.098 221 D HN 0.621 nan 8.370 nan 0.000 0.426 222 H N 0.206 119.265 119.070 -0.018 0.000 2.547 222 H HA 0.349 4.905 4.556 0.000 0.000 0.342 222 H C -0.427 174.901 175.328 -0.001 0.000 1.048 222 H CA -0.876 55.191 56.048 0.031 0.000 1.204 222 H CB 1.652 31.500 29.762 0.143 0.000 1.493 222 H HN -0.056 nan 8.280 nan 0.000 0.511 223 D N 2.121 122.533 120.400 0.019 0.000 2.198 223 D HA 0.072 4.712 4.640 0.000 0.000 0.245 223 D C -0.047 176.223 176.300 -0.050 0.000 1.079 223 D CA -0.360 53.629 54.000 -0.019 0.000 0.854 223 D CB 0.827 41.603 40.800 -0.040 0.000 1.148 223 D HN 0.453 nan 8.370 nan 0.000 0.456 224 N N 2.626 121.291 118.700 -0.058 0.000 2.497 224 N HA 0.051 4.792 4.740 0.000 0.000 0.284 224 N C 0.349 175.752 175.510 -0.179 0.000 1.459 224 N CA -0.086 52.901 53.050 -0.104 0.000 0.899 224 N CB 1.004 39.456 38.487 -0.059 0.000 1.316 224 N HN 0.262 nan 8.380 nan 0.000 0.500 225 S N -0.026 115.530 115.700 -0.241 0.000 2.368 225 S HA -0.045 4.425 4.470 0.000 0.000 0.225 225 S C 0.746 174.777 174.600 -0.949 0.000 1.030 225 S CA 1.408 59.278 58.200 -0.550 0.000 0.999 225 S CB 0.134 63.017 63.200 -0.528 0.000 0.844 225 S HN 0.427 nan 8.310 nan 0.000 0.459 226 Y N 0.096 120.366 120.300 -0.049 0.000 3.057 226 Y HA 0.491 5.041 4.550 0.000 0.000 0.148 226 Y C 1.644 177.507 175.900 -0.061 0.000 0.877 226 Y CA -0.512 57.559 58.100 -0.048 0.000 1.833 226 Y CB -0.887 37.548 38.460 -0.041 0.000 1.278 226 Y HN 0.179 nan 8.280 nan 0.000 0.357 227 G N 0.798 109.659 108.800 0.102 0.000 2.634 227 G HA2 0.401 4.361 3.960 0.000 0.000 0.255 227 G HA3 0.401 4.361 3.960 0.000 0.000 0.255 227 G C -0.931 173.911 174.900 -0.097 0.000 1.205 227 G CA -0.320 44.777 45.100 -0.004 0.000 0.884 227 G HN 0.057 nan 8.290 nan 0.000 0.549 228 V N 0.781 120.595 119.914 -0.166 0.000 2.530 228 V HA 0.527 4.647 4.120 0.000 0.000 0.282 228 V C 1.224 177.086 176.094 -0.386 0.000 1.048 228 V CA 1.084 63.178 62.300 -0.342 0.000 0.997 228 V CB 0.565 32.121 31.823 -0.446 0.000 0.987 228 V HN 1.758 nan 8.190 nan 0.000 0.477 229 G N 3.812 112.339 108.800 -0.455 0.000 2.204 229 G HA2 -0.229 3.732 3.960 0.000 0.000 0.244 229 G HA3 -0.229 3.732 3.960 0.000 0.000 0.244 229 G C -0.037 174.539 174.900 -0.541 0.000 1.062 229 G CA 0.217 45.026 45.100 -0.485 0.000 0.798 229 G HN 0.901 nan 8.290 nan 0.000 0.496 230 K N 0.393 120.585 120.400 -0.345 0.000 2.378 230 K HA 0.434 4.754 4.320 0.000 0.000 0.288 230 K C 0.302 176.774 176.600 -0.213 0.000 1.057 230 K CA -0.899 55.265 56.287 -0.204 0.000 0.971 230 K CB -0.035 32.409 32.500 -0.093 0.000 0.975 230 K HN 0.389 nan 8.250 nan 0.000 0.475 231 Y N 4.703 124.888 120.300 -0.191 0.000 2.465 231 Y HA 0.200 4.750 4.550 0.000 0.000 0.331 231 Y C -0.360 175.556 175.900 0.028 0.000 1.102 231 Y CA 0.264 58.367 58.100 0.005 0.000 1.358 231 Y CB 0.499 39.005 38.460 0.077 0.000 1.213 231 Y HN 0.704 nan 8.280 nan 0.000 0.525 232 R N 5.628 125.745 120.500 -0.638 0.000 2.542 232 R HA 0.242 4.582 4.340 0.000 0.000 0.284 232 R C -1.612 174.329 176.300 -0.598 0.000 1.167 232 R CA -1.001 54.791 56.100 -0.514 0.000 1.000 232 R CB 0.852 31.035 30.300 -0.196 0.000 1.229 232 R HN 0.660 nan 8.270 nan 0.000 0.416 233 K N 2.501 122.568 120.400 -0.554 0.000 2.416 233 K HA 0.266 4.586 4.320 0.000 0.000 0.283 233 K C 0.839 177.348 176.600 -0.152 0.000 1.037 233 K CA 1.777 57.884 56.287 -0.299 0.000 0.995 233 K CB 0.660 33.114 32.500 -0.076 0.000 0.938 233 K HN 0.756 nan 8.250 nan 0.000 0.475 234 G N 2.154 110.889 108.800 -0.108 0.000 2.234 234 G HA2 -0.257 3.703 3.960 0.000 0.000 0.235 234 G HA3 -0.257 3.703 3.960 0.000 0.000 0.235 234 G C 0.242 175.104 174.900 -0.064 0.000 0.997 234 G CA -0.066 44.994 45.100 -0.066 0.000 0.623 234 G HN 0.960 nan 8.290 nan 0.000 0.514 235 A N -0.348 122.421 122.820 -0.086 0.000 2.425 235 A HA 0.736 5.056 4.320 0.000 0.000 0.242 235 A C 0.285 177.851 177.584 -0.030 0.000 1.077 235 A CA 0.685 52.689 52.037 -0.054 0.000 0.781 235 A CB 1.388 20.354 19.000 -0.057 0.000 1.020 235 A HN 1.745 nan 8.150 nan 0.000 0.494 236 V N 1.416 121.321 119.914 -0.016 0.000 2.841 236 V HA 0.701 4.821 4.120 0.000 0.000 0.310 236 V C -0.308 175.792 176.094 0.010 0.000 1.090 236 V CA -0.229 62.069 62.300 -0.004 0.000 0.930 236 V CB 2.446 34.256 31.823 -0.021 0.000 1.014 236 V HN 1.052 nan 8.190 nan 0.000 0.425 237 S N 6.323 122.041 115.700 0.031 0.000 2.566 237 S HA 0.770 5.240 4.470 0.000 0.000 0.298 237 S C -1.116 173.500 174.600 0.026 0.000 1.083 237 S CA -0.595 57.630 58.200 0.041 0.000 0.978 237 S CB 1.691 64.953 63.200 0.102 0.000 1.073 237 S HN 0.618 nan 8.310 nan 0.000 0.491 238 I N 1.650 122.235 120.570 0.026 0.000 2.569 238 I HA 0.736 4.906 4.170 0.000 0.000 0.296 238 I C 0.547 176.682 176.117 0.031 0.000 1.028 238 I CA -0.251 61.059 61.300 0.018 0.000 1.082 238 I CB 1.336 39.347 38.000 0.018 0.000 1.264 238 I HN 0.824 nan 8.210 nan 0.000 0.429 239 G N 4.148 112.959 108.800 0.018 0.000 2.727 239 G HA2 0.675 4.635 3.960 0.000 0.000 0.289 239 G HA3 0.675 4.635 3.960 0.000 0.000 0.289 239 G C -1.826 173.077 174.900 0.005 0.000 1.418 239 G CA -0.413 44.700 45.100 0.023 0.000 0.818 239 G HN 0.280 nan 8.290 nan 0.000 0.486 240 V N 0.091 120.009 119.914 0.006 0.000 2.555 240 V HA 0.486 4.606 4.120 0.000 0.000 0.302 240 V C 0.089 176.165 176.094 -0.030 0.000 1.038 240 V CA -0.774 61.523 62.300 -0.004 0.000 0.887 240 V CB 1.666 33.497 31.823 0.013 0.000 0.991 240 V HN 0.581 nan 8.190 nan 0.000 0.434 241 V N 5.319 125.204 119.914 -0.049 0.000 2.508 241 V HA 0.170 4.290 4.120 0.000 0.000 0.281 241 V C 0.930 176.976 176.094 -0.079 0.000 1.041 241 V CA 0.588 62.832 62.300 -0.092 0.000 1.016 241 V CB 1.331 33.102 31.823 -0.087 0.000 0.984 241 V HN 0.865 nan 8.190 nan 0.000 0.478 242 V N 1.501 121.341 119.914 -0.123 0.000 3.539 242 V HA 0.408 4.528 4.120 0.000 0.000 0.262 242 V C 0.304 176.392 176.094 -0.010 0.000 1.381 242 V CA 0.734 63.007 62.300 -0.045 0.000 1.060 242 V CB -0.351 31.482 31.823 0.016 0.000 0.842 242 V HN 1.022 nan 8.190 nan 0.000 0.445 243 H N -0.477 118.533 119.070 -0.101 0.000 2.977 243 H HA 0.818 5.374 4.556 0.000 0.000 0.350 243 H C -0.046 175.188 175.328 -0.157 0.000 1.238 243 H CA -0.189 55.782 56.048 -0.129 0.000 1.124 243 H CB 0.982 30.631 29.762 -0.188 0.000 1.866 243 H HN 0.236 nan 8.280 nan 0.000 0.550 244 S N 0.852 116.609 115.700 0.095 0.000 2.617 244 S HA 0.551 5.021 4.470 0.000 0.000 0.259 244 S C 0.714 175.261 174.600 -0.088 0.000 1.301 244 S CA -0.436 57.754 58.200 -0.016 0.000 0.984 244 S CB 0.228 63.444 63.200 0.026 0.000 0.954 244 S HN 1.083 nan 8.310 nan 0.000 0.572 245 A N 0.087 122.749 122.820 -0.263 0.000 2.409 245 A HA 0.483 4.803 4.320 0.000 0.000 0.246 245 A C 0.273 177.774 177.584 -0.139 0.000 1.099 245 A CA -0.358 51.494 52.037 -0.308 0.000 0.789 245 A CB -0.768 17.946 19.000 -0.477 0.000 1.053 245 A HN 1.003 nan 8.150 nan 0.000 0.503 246 C N -0.728 118.507 119.300 -0.109 0.000 2.797 246 C HA 0.528 4.988 4.460 0.000 0.000 0.306 246 C C 1.587 176.587 174.990 0.017 0.000 1.207 246 C CA 0.018 58.974 59.018 -0.103 0.000 1.507 246 C CB 1.298 28.894 27.740 -0.241 0.000 2.028 246 C HN 0.980 nan 8.230 nan 0.000 0.475 247 V N -0.232 119.707 119.914 0.042 0.000 3.174 247 V HA 0.136 4.256 4.120 0.000 0.000 0.254 247 V C 0.805 176.945 176.094 0.078 0.000 1.120 247 V CA 0.819 63.158 62.300 0.066 0.000 1.114 247 V CB -0.464 31.399 31.823 0.067 0.000 0.756 247 V HN 0.718 nan 8.190 nan 0.000 0.467 248 S N 1.390 117.142 115.700 0.087 0.000 2.610 248 S HA 0.750 5.220 4.470 0.000 0.000 0.273 248 S C 0.511 175.227 174.600 0.194 0.000 1.274 248 S CA 0.053 58.325 58.200 0.120 0.000 1.023 248 S CB 1.287 64.539 63.200 0.087 0.000 0.962 248 S HN 0.930 nan 8.310 nan 0.000 0.523 249 A N 0.976 123.898 122.820 0.170 0.000 2.540 249 A HA 0.467 4.787 4.320 0.000 0.000 0.239 249 A C 1.523 179.224 177.584 0.196 0.000 1.061 249 A CA 0.357 52.485 52.037 0.151 0.000 0.758 249 A CB -1.178 17.886 19.000 0.107 0.000 0.991 249 A HN 1.867 nan 8.150 nan 0.000 0.502 250 G N 1.356 110.222 108.800 0.111 0.000 2.179 250 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 250 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 250 G C 0.244 175.090 174.900 -0.088 0.000 0.977 250 G CA 0.616 45.724 45.100 0.012 0.000 0.641 250 G HN 1.083 nan 8.290 nan 0.000 0.533 251 H N -0.086 119.032 119.070 0.080 0.000 2.710 251 H HA 0.692 5.248 4.556 0.000 0.000 0.361 251 H C 0.587 175.915 175.328 -0.000 0.000 1.175 251 H CA 0.240 56.331 56.048 0.071 0.000 1.206 251 H CB 1.913 31.738 29.762 0.106 0.000 1.750 251 H HN 0.903 nan 8.280 nan 0.000 0.553 252 G N 0.499 109.345 108.800 0.076 0.000 2.321 252 G HA2 0.142 4.102 3.960 0.000 0.000 0.296 252 G HA3 0.142 4.102 3.960 0.000 0.000 0.296 252 G C -3.220 171.594 174.900 -0.143 0.000 1.287 252 G CA -1.015 44.062 45.100 -0.039 0.000 0.846 252 G HN 0.228 nan 8.290 nan 0.000 0.508 253 P HA 0.347 nan 4.420 nan 0.000 0.268 253 P C 0.551 177.535 177.300 -0.527 0.000 1.204 253 P CA 0.506 63.343 63.100 -0.439 0.000 0.768 253 P CB 0.904 32.395 31.700 -0.350 0.000 0.842 254 G N 2.012 110.189 108.800 -1.039 0.000 2.444 254 G HA2 0.472 4.432 3.960 0.000 0.000 0.268 254 G HA3 0.472 4.432 3.960 0.000 0.000 0.268 254 G C -1.010 173.691 174.900 -0.332 0.000 1.203 254 G CA -0.288 44.419 45.100 -0.654 0.000 0.835 254 G HN 0.360 nan 8.290 nan 0.000 0.543 255 V N 1.858 121.674 119.914 -0.162 0.000 2.483 255 V HA 0.279 4.399 4.120 0.000 0.000 0.297 255 V C -0.118 176.008 176.094 0.053 0.000 1.027 255 V CA -0.706 61.543 62.300 -0.085 0.000 0.855 255 V CB 1.812 33.543 31.823 -0.153 0.000 0.995 255 V HN 0.556 nan 8.190 nan 0.000 0.424 256 V N 5.744 125.691 119.914 0.055 0.000 2.406 256 V HA 0.292 4.412 4.120 0.000 0.000 0.272 256 V C 0.264 176.408 176.094 0.084 0.000 1.043 256 V CA -0.458 61.897 62.300 0.091 0.000 0.915 256 V CB 1.636 33.502 31.823 0.072 0.000 0.988 256 V HN 0.631 nan 8.190 nan 0.000 0.466 257 V N 6.901 126.881 119.914 0.110 0.000 2.637 257 V HA 0.157 4.277 4.120 0.000 0.000 0.296 257 V C 1.058 177.174 176.094 0.037 0.000 1.046 257 V CA 0.432 62.783 62.300 0.085 0.000 1.066 257 V CB 1.034 32.912 31.823 0.092 0.000 0.968 257 V HN 0.909 nan 8.190 nan 0.000 0.483 258 I N 1.366 121.955 120.570 0.031 0.000 4.323 258 I HA 0.491 4.661 4.170 0.000 0.000 0.328 258 I C 0.376 176.496 176.117 0.005 0.000 1.310 258 I CA 0.400 61.710 61.300 0.018 0.000 1.186 258 I CB 0.543 38.575 38.000 0.053 0.000 1.130 258 I HN 0.570 nan 8.210 nan 0.000 0.411 259 M N 1.004 120.612 119.600 0.012 0.000 2.414 259 M HA 0.484 4.964 4.480 0.000 0.000 0.287 259 M C -1.672 174.623 176.300 -0.010 0.000 1.181 259 M CA -0.173 55.128 55.300 0.001 0.000 0.933 259 M CB 2.503 35.133 32.600 0.050 0.000 1.732 259 M HN 0.038 nan 8.290 nan 0.000 0.486 260 T N 2.347 116.880 114.554 -0.035 0.000 2.932 260 T HA 0.906 5.256 4.350 0.000 0.000 0.318 260 T C -0.785 173.888 174.700 -0.045 0.000 1.265 260 T CA 0.461 62.539 62.100 -0.035 0.000 1.036 260 T CB 1.867 70.705 68.868 -0.051 0.000 1.209 260 T HN 1.136 nan 8.240 nan 0.000 0.484 261 G N 2.638 111.417 108.800 -0.035 0.000 2.392 261 G HA2 0.400 4.360 3.960 0.000 0.000 0.260 261 G HA3 0.400 4.360 3.960 0.000 0.000 0.260 261 G C -1.788 173.094 174.900 -0.030 0.000 1.226 261 G CA -0.483 44.597 45.100 -0.033 0.000 0.913 261 G HN 0.808 nan 8.290 nan 0.000 0.483 262 D N -0.473 119.911 120.400 -0.028 0.000 2.253 262 D HA 0.404 5.045 4.640 0.000 0.000 0.249 262 D C 1.690 177.969 176.300 -0.036 0.000 1.049 262 D CA 0.117 54.099 54.000 -0.029 0.000 0.929 262 D CB 1.489 42.276 40.800 -0.021 0.000 1.176 262 D HN 0.544 nan 8.370 nan 0.000 0.437 263 E N 0.616 120.794 120.200 -0.036 0.000 2.204 263 E HA -0.194 4.156 4.350 0.000 0.000 0.195 263 E C 1.242 177.815 176.600 -0.044 0.000 0.990 263 E CA 1.099 57.475 56.400 -0.040 0.000 0.821 263 E CB -0.182 29.498 29.700 -0.033 0.000 0.750 263 E HN 0.347 nan 8.360 nan 0.000 0.477 264 S N 0.182 115.861 115.700 -0.036 0.000 2.481 264 S HA 0.011 4.482 4.470 0.000 0.000 0.231 264 S C 1.723 176.295 174.600 -0.048 0.000 0.996 264 S CA 0.342 58.521 58.200 -0.035 0.000 0.942 264 S CB 0.145 63.333 63.200 -0.020 0.000 0.768 264 S HN 0.119 nan 8.310 nan 0.000 0.520 265 K N 0.407 120.774 120.400 -0.054 0.000 2.350 265 K HA 0.411 4.731 4.320 0.000 0.000 0.196 265 K C 0.259 176.784 176.600 -0.125 0.000 1.084 265 K CA 0.243 56.486 56.287 -0.072 0.000 0.967 265 K CB 0.343 32.818 32.500 -0.041 0.000 0.950 265 K HN 0.421 nan 8.250 nan 0.000 0.512 266 I N 3.035 123.542 120.570 -0.105 0.000 2.312 266 I HA 0.215 4.385 4.170 0.000 0.000 0.290 266 I C -0.403 175.645 176.117 -0.116 0.000 1.008 266 I CA -0.437 60.796 61.300 -0.113 0.000 1.226 266 I CB 0.993 38.950 38.000 -0.072 0.000 1.371 266 I HN -0.198 nan 8.210 nan 0.000 0.468 267 L N 8.694 129.819 121.223 -0.165 0.000 2.313 267 L HA 0.430 4.770 4.340 0.000 0.000 0.273 267 L C -2.459 174.375 176.870 -0.061 0.000 1.028 267 L CA -1.830 52.925 54.840 -0.141 0.000 0.871 267 L CB 0.983 42.878 42.059 -0.272 0.000 1.242 267 L HN 0.248 nan 8.230 nan 0.000 0.434 268 P HA 0.141 nan 4.420 nan 0.000 0.276 268 P C -0.824 176.484 177.300 0.012 0.000 1.235 268 P CA -0.210 62.884 63.100 -0.010 0.000 0.772 268 P CB 0.847 32.537 31.700 -0.018 0.000 0.871 269 E N 2.138 122.352 120.200 0.024 0.000 2.145 269 E HA 0.159 4.509 4.350 0.000 0.000 0.262 269 E C -0.352 176.253 176.600 0.009 0.000 0.883 269 E CA -0.550 55.867 56.400 0.029 0.000 0.748 269 E CB 1.524 31.250 29.700 0.043 0.000 1.140 269 E HN 0.470 nan 8.360 nan 0.000 0.417 270 E N 2.808 123.010 120.200 0.003 0.000 2.217 270 E HA 0.236 4.586 4.350 0.000 0.000 0.279 270 E C -0.202 176.395 176.600 -0.005 0.000 1.068 270 E CA -0.434 55.963 56.400 -0.005 0.000 0.882 270 E CB 0.592 30.287 29.700 -0.008 0.000 1.039 270 E HN 0.329 nan 8.360 nan 0.000 0.418 271 V N 1.718 121.628 119.914 -0.006 0.000 3.164 271 V HA 0.373 4.494 4.120 0.000 0.000 0.313 271 V C 1.052 177.140 176.094 -0.009 0.000 1.188 271 V CA -0.472 61.824 62.300 -0.007 0.000 1.058 271 V CB 1.722 33.543 31.823 -0.005 0.000 1.110 271 V HN 0.789 nan 8.190 nan 0.000 0.453 272 E N 0.848 121.041 120.200 -0.011 0.000 2.107 272 E HA -0.059 4.291 4.350 0.000 0.000 0.191 272 E C 0.844 177.436 176.600 -0.014 0.000 0.982 272 E CA 0.736 57.129 56.400 -0.013 0.000 0.809 272 E CB 0.397 30.088 29.700 -0.014 0.000 0.756 272 E HN 0.696 nan 8.360 nan 0.000 0.459 273 R N -0.006 120.486 120.500 -0.014 0.000 2.564 273 R HA 0.546 4.886 4.340 0.000 0.000 0.284 273 R C -1.913 174.382 176.300 -0.010 0.000 1.031 273 R CA -0.047 56.041 56.100 -0.019 0.000 0.904 273 R CB 2.219 32.501 30.300 -0.031 0.000 1.199 273 R HN 0.084 nan 8.270 nan 0.000 0.443 274 A N 4.439 127.254 122.820 -0.009 0.000 2.741 274 A HA 0.322 4.642 4.320 0.000 0.000 0.298 274 A C -1.737 175.851 177.584 0.008 0.000 1.153 274 A CA -0.729 51.319 52.037 0.018 0.000 0.816 274 A CB 0.750 19.763 19.000 0.021 0.000 1.396 274 A HN 0.662 nan 8.150 nan 0.000 0.407 275 N N 2.457 121.143 118.700 -0.024 0.000 2.397 275 N HA 0.299 5.040 4.740 0.000 0.000 0.291 275 N C 0.869 176.320 175.510 -0.098 0.000 1.065 275 N CA -0.419 52.597 53.050 -0.056 0.000 0.884 275 N CB 1.763 40.198 38.487 -0.087 0.000 1.551 275 N HN 0.659 nan 8.380 nan 0.000 0.487 276 I N 1.162 121.726 120.570 -0.010 0.000 2.756 276 I HA -0.122 4.048 4.170 0.000 0.000 0.262 276 I C 1.828 177.875 176.117 -0.116 0.000 1.225 276 I CA 1.103 62.433 61.300 0.051 0.000 1.472 276 I CB -0.179 37.858 38.000 0.062 0.000 1.094 276 I HN 0.405 nan 8.210 nan 0.000 0.454 277 S N 0.904 116.499 115.700 -0.176 0.000 2.442 277 S HA -0.196 4.274 4.470 0.000 0.000 0.236 277 S C 1.440 175.854 174.600 -0.309 0.000 1.007 277 S CA 1.309 59.371 58.200 -0.229 0.000 0.965 277 S CB -0.669 62.417 63.200 -0.190 0.000 0.773 277 S HN 0.514 nan 8.310 nan 0.000 0.504 278 D N 0.692 120.793 120.400 -0.499 0.000 2.310 278 D HA -0.020 4.620 4.640 0.000 0.000 0.212 278 D C 0.337 176.250 176.300 -0.644 0.000 0.965 278 D CA 0.926 54.542 54.000 -0.639 0.000 0.879 278 D CB -0.199 40.093 40.800 -0.847 0.000 0.921 278 D HN 0.719 nan 8.370 nan 0.000 0.510 279 Y N -0.451 119.772 120.300 -0.128 0.000 2.612 279 Y HA 0.357 4.907 4.550 0.000 0.000 0.250 279 Y C 0.740 176.489 175.900 -0.253 0.000 1.175 279 Y CA -0.360 57.647 58.100 -0.155 0.000 1.205 279 Y CB 0.121 38.491 38.460 -0.150 0.000 1.201 279 Y HN -0.222 nan 8.280 nan 0.000 0.532 280 L N 0.000 121.116 121.223 -0.179 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.658 54.840 -0.303 0.000 0.813 280 L CB 0.000 41.883 42.059 -0.293 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502