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 1q17_1_A DATA FIRST_RESID -3 DATA SEQUENCE GMASMSVSTA STEMSVRKIA AHMKSNPNAK VIFMVGAGIS TSCGIPDFRS DATA SEQUENCE PGTGLYHNLA RLKLPYPEAV FDVDFFQSDP LPFYTLAKEL YPGNFRPSKF DATA SEQUENCE HYLLKLFQDK DVLKRVYTQN IDTLERQAGV KDDLIIEAHG SFAHCHCIGC DATA SEQUENCE GKVYPPQVFK SKLAEHPIKD FVKCDVCGEL VKPAIVFFGE DLPDSFSETW DATA SEQUENCE LNDSEWLREK IXXXXXXXXQ PLVIVVGTSL AVYPFASLPE EIPRKVKRVL DATA SEQUENCE CNLETVGDFK ANKRPTDLIV HQYSDEFAEQ LVEELGWQED FEKILTAQ 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 -3 G C 0.000 174.902 174.900 0.003 0.000 0.946 -3 G CA 0.000 45.100 45.100 0.000 0.000 0.502 -2 M N 0.326 119.928 119.600 0.003 0.000 2.516 -2 M HA 0.274 4.761 4.480 0.011 0.000 0.259 -2 M C 1.789 178.092 176.300 0.004 0.000 1.146 -2 M CA 0.997 56.300 55.300 0.005 0.000 1.122 -2 M CB 0.840 33.442 32.600 0.004 0.000 1.341 -2 M HN 0.498 nan 8.290 nan 0.000 0.478 -1 A N 0.841 123.662 122.820 0.002 0.000 2.684 -1 A HA 0.334 4.661 4.320 0.011 0.000 0.288 -1 A C 0.689 178.274 177.584 0.002 0.000 1.337 -1 A CA -0.385 51.652 52.037 0.001 0.000 0.946 -1 A CB -0.418 18.582 19.000 -0.000 0.000 1.093 -1 A HN 0.371 nan 8.150 nan 0.000 0.543 0 S N -1.249 114.453 115.700 0.003 0.000 2.745 0 S HA 0.639 5.115 4.470 0.011 0.000 0.292 0 S C 0.130 174.732 174.600 0.004 0.000 1.133 0 S CA -0.675 57.527 58.200 0.003 0.000 0.998 0 S CB 0.460 63.661 63.200 0.003 0.000 1.087 0 S HN 0.373 nan 8.310 nan 0.000 0.551 1 M N 3.093 122.695 119.600 0.004 0.000 2.408 1 M HA 0.223 4.710 4.480 0.011 0.000 0.363 1 M C -0.459 175.844 176.300 0.005 0.000 1.636 1 M CA 0.783 56.086 55.300 0.004 0.000 1.029 1 M CB -0.848 31.754 32.600 0.004 0.000 2.068 1 M HN 0.866 nan 8.290 nan 0.000 0.466 2 S N 4.209 119.912 115.700 0.006 0.000 2.556 2 S HA 0.801 5.277 4.470 0.011 0.000 0.271 2 S C -0.436 174.168 174.600 0.007 0.000 1.135 2 S CA -0.768 57.436 58.200 0.007 0.000 0.858 2 S CB 0.824 64.029 63.200 0.008 0.000 1.114 2 S HN 0.914 nan 8.310 nan 0.000 0.468 3 V N -0.357 119.561 119.914 0.007 0.000 3.403 3 V HA 0.887 5.014 4.120 0.011 0.000 0.305 3 V C 0.865 176.962 176.094 0.004 0.000 1.060 3 V CA 0.093 62.396 62.300 0.005 0.000 1.053 3 V CB 1.008 32.834 31.823 0.004 0.000 1.198 3 V HN 1.586 nan 8.190 nan 0.000 0.447 4 S N -2.264 113.437 115.700 0.002 0.000 2.483 4 S HA 0.190 4.667 4.470 0.011 0.000 0.280 4 S C 0.468 175.065 174.600 -0.005 0.000 1.059 4 S CA 0.450 58.652 58.200 0.003 0.000 1.359 4 S CB 0.349 63.554 63.200 0.007 0.000 1.171 4 S HN 0.888 nan 8.310 nan 0.000 0.625 5 T N 2.191 116.742 114.554 -0.005 0.000 3.296 5 T HA 0.777 5.134 4.350 0.011 0.000 0.333 5 T C -0.197 174.499 174.700 -0.006 0.000 1.280 5 T CA 0.045 62.139 62.100 -0.009 0.000 1.558 5 T CB 0.856 69.727 68.868 0.004 0.000 0.929 5 T HN 0.630 nan 8.240 nan 0.000 0.596 6 A N 1.929 124.741 122.820 -0.013 0.000 2.263 6 A HA 0.926 5.253 4.320 0.011 0.000 0.318 6 A C 0.700 178.282 177.584 -0.003 0.000 1.111 6 A CA -0.731 51.304 52.037 -0.004 0.000 0.901 6 A CB 0.617 19.616 19.000 -0.001 0.000 1.280 6 A HN 0.674 nan 8.150 nan 0.000 0.503 7 S N -1.054 114.651 115.700 0.008 0.000 2.614 7 S HA 0.250 4.727 4.470 0.011 0.000 0.265 7 S C 0.965 175.575 174.600 0.018 0.000 1.303 7 S CA 0.443 58.653 58.200 0.017 0.000 1.000 7 S CB 0.597 63.810 63.200 0.022 0.000 0.935 7 S HN 0.632 nan 8.310 nan 0.000 0.551 8 T N 1.743 116.315 114.554 0.030 0.000 2.684 8 T HA -0.108 4.249 4.350 0.011 0.000 0.267 8 T C 1.571 176.303 174.700 0.054 0.000 1.036 8 T CA 2.131 64.259 62.100 0.047 0.000 1.148 8 T CB -0.657 68.252 68.868 0.068 0.000 0.863 8 T HN 0.748 nan 8.240 nan 0.000 0.436 9 E N 0.901 121.126 120.200 0.043 0.000 2.058 9 E HA -0.111 4.246 4.350 0.011 0.000 0.194 9 E C 2.043 178.658 176.600 0.025 0.000 0.997 9 E CA 1.072 57.492 56.400 0.033 0.000 0.801 9 E CB -0.431 29.284 29.700 0.026 0.000 0.746 9 E HN 0.486 nan 8.360 nan 0.000 0.450 10 M N 0.089 119.702 119.600 0.022 0.000 2.086 10 M HA -0.189 4.298 4.480 0.011 0.000 0.261 10 M C 2.000 178.313 176.300 0.021 0.000 1.067 10 M CA 1.655 56.965 55.300 0.016 0.000 1.116 10 M CB -0.001 32.607 32.600 0.013 0.000 1.348 10 M HN 0.025 nan 8.290 nan 0.000 0.407 11 S N 0.306 116.022 115.700 0.026 0.000 2.359 11 S HA -0.169 4.308 4.470 0.011 0.000 0.223 11 S C 1.797 176.434 174.600 0.062 0.000 1.039 11 S CA 1.783 60.004 58.200 0.035 0.000 1.042 11 S CB -0.754 62.461 63.200 0.025 0.000 0.915 11 S HN 0.469 nan 8.310 nan 0.000 0.439 12 V N 2.185 122.145 119.914 0.078 0.000 2.332 12 V HA -0.216 3.911 4.120 0.011 0.000 0.248 12 V C 2.505 178.604 176.094 0.008 0.000 1.055 12 V CA 2.086 64.421 62.300 0.057 0.000 1.038 12 V CB -0.739 31.096 31.823 0.020 0.000 0.651 12 V HN 0.306 nan 8.190 nan 0.000 0.450 13 R N 0.935 121.438 120.500 0.005 0.000 2.081 13 R HA -0.149 4.198 4.340 0.011 0.000 0.235 13 R C 2.166 178.466 176.300 0.001 0.000 1.131 13 R CA 1.767 57.862 56.100 -0.009 0.000 0.960 13 R CB -0.455 29.843 30.300 -0.003 0.000 0.856 13 R HN 0.498 nan 8.270 nan 0.000 0.436 14 K N -0.310 120.101 120.400 0.019 0.000 2.103 14 K HA -0.010 4.317 4.320 0.011 0.000 0.204 14 K C 2.106 178.739 176.600 0.055 0.000 1.052 14 K CA 1.514 57.821 56.287 0.033 0.000 0.945 14 K CB -0.140 32.379 32.500 0.032 0.000 0.722 14 K HN 0.205 nan 8.250 nan 0.000 0.443 15 I N 1.201 121.802 120.570 0.052 0.000 2.142 15 I HA -0.289 3.888 4.170 0.011 0.000 0.240 15 I C 2.561 178.715 176.117 0.062 0.000 1.078 15 I CA 1.221 62.563 61.300 0.072 0.000 1.343 15 I CB -0.451 37.609 38.000 0.101 0.000 1.046 15 I HN 0.133 nan 8.210 nan 0.000 0.405 16 A N 0.817 123.632 122.820 -0.008 0.000 1.908 16 A HA -0.206 4.121 4.320 0.011 0.000 0.218 16 A C 2.557 180.104 177.584 -0.061 0.000 1.181 16 A CA 2.018 54.002 52.037 -0.088 0.000 0.627 16 A CB -0.931 17.983 19.000 -0.144 0.000 0.818 16 A HN 0.451 nan 8.150 nan 0.000 0.445 17 A N -0.795 122.014 122.820 -0.019 0.000 1.883 17 A HA -0.240 4.087 4.320 0.011 0.000 0.217 17 A C 2.009 179.598 177.584 0.009 0.000 1.186 17 A CA 2.280 54.310 52.037 -0.011 0.000 0.624 17 A CB -1.066 17.938 19.000 0.007 0.000 0.822 17 A HN 0.804 nan 8.150 nan 0.000 0.444 18 H N -0.633 118.422 119.070 -0.025 0.000 2.289 18 H HA -0.155 4.408 4.556 0.012 0.000 0.296 18 H C 2.012 177.331 175.328 -0.014 0.000 1.091 18 H CA 2.518 58.560 56.048 -0.011 0.000 1.274 18 H CB -0.261 29.505 29.762 0.007 0.000 1.364 18 H HN 0.450 nan 8.280 nan 0.000 0.490 19 M N 0.032 119.679 119.600 0.077 0.000 2.159 19 M HA -0.165 4.322 4.480 0.011 0.000 0.263 19 M C 2.174 178.436 176.300 -0.065 0.000 1.063 19 M CA 1.708 57.013 55.300 0.007 0.000 1.110 19 M CB -0.029 32.552 32.600 -0.032 0.000 1.374 19 M HN 0.249 nan 8.290 nan 0.000 0.411 20 K N -0.506 119.845 120.400 -0.082 0.000 2.148 20 K HA -0.029 4.298 4.320 0.011 0.000 0.204 20 K C 1.964 178.523 176.600 -0.069 0.000 1.050 20 K CA 1.292 57.537 56.287 -0.070 0.000 0.942 20 K CB -0.044 32.412 32.500 -0.073 0.000 0.724 20 K HN 0.216 nan 8.250 nan 0.000 0.446 21 S N 1.058 116.694 115.700 -0.108 0.000 2.436 21 S HA 0.021 4.498 4.470 0.011 0.000 0.228 21 S C 0.565 175.083 174.600 -0.137 0.000 1.014 21 S CA 0.569 58.697 58.200 -0.120 0.000 0.950 21 S CB 0.058 63.167 63.200 -0.151 0.000 0.784 21 S HN 0.283 nan 8.310 nan 0.000 0.504 22 N N 1.498 120.095 118.700 -0.171 0.000 2.918 22 N HA 0.243 4.989 4.740 0.011 0.000 0.270 22 N C -2.604 172.883 175.510 -0.038 0.000 1.536 22 N CA -1.074 51.900 53.050 -0.126 0.000 0.877 22 N CB 1.340 39.702 38.487 -0.210 0.000 1.190 22 N HN 0.114 nan 8.380 nan 0.000 0.492 23 P HA -0.043 nan 4.420 nan 0.000 0.219 23 P C 0.591 177.924 177.300 0.055 0.000 1.146 23 P CA 1.289 64.409 63.100 0.033 0.000 0.808 23 P CB 0.388 32.106 31.700 0.028 0.000 0.779 24 N N -1.320 117.407 118.700 0.045 0.000 2.325 24 N HA 0.172 4.919 4.740 0.011 0.000 0.182 24 N C 0.437 176.009 175.510 0.103 0.000 1.088 24 N CA -0.363 52.727 53.050 0.067 0.000 0.879 24 N CB 0.140 38.655 38.487 0.047 0.000 0.983 24 N HN 0.056 nan 8.380 nan 0.000 0.471 25 A N 1.501 124.377 122.820 0.094 0.000 2.386 25 A HA 0.262 4.589 4.320 0.011 0.000 0.248 25 A C 0.199 177.924 177.584 0.234 0.000 1.082 25 A CA 0.259 52.382 52.037 0.144 0.000 0.789 25 A CB 0.504 19.566 19.000 0.103 0.000 1.025 25 A HN 0.109 nan 8.150 nan 0.000 0.490 26 K N 0.011 120.632 120.400 0.370 0.000 2.280 26 K HA 0.713 5.040 4.320 0.011 0.000 0.234 26 K C -1.142 175.715 176.600 0.428 0.000 1.028 26 K CA -0.763 55.761 56.287 0.396 0.000 0.882 26 K CB 1.999 34.739 32.500 0.401 0.000 1.194 26 K HN 0.415 nan 8.250 nan 0.000 0.458 27 V N 1.534 121.684 119.914 0.392 0.000 2.864 27 V HA 0.483 4.609 4.120 0.011 0.000 0.314 27 V C -0.567 175.700 176.094 0.288 0.000 1.073 27 V CA -0.887 61.604 62.300 0.318 0.000 0.956 27 V CB 1.810 33.828 31.823 0.325 0.000 1.023 27 V HN 0.574 nan 8.190 nan 0.000 0.435 28 I N 2.984 123.663 120.570 0.181 0.000 2.418 28 I HA 0.477 4.654 4.170 0.011 0.000 0.287 28 I C -1.177 175.026 176.117 0.144 0.000 1.008 28 I CA -0.183 61.276 61.300 0.266 0.000 1.104 28 I CB 1.600 39.799 38.000 0.331 0.000 1.264 28 I HN 0.423 nan 8.210 nan 0.000 0.438 29 F N 6.112 126.216 119.950 0.257 0.000 2.432 29 F HA 0.586 5.119 4.527 0.009 0.000 0.329 29 F C 0.181 176.150 175.800 0.281 0.000 1.076 29 F CA -0.597 57.545 58.000 0.237 0.000 1.018 29 F CB 1.560 40.682 39.000 0.204 0.000 1.201 29 F HN 0.169 nan 8.300 nan 0.000 0.489 30 M N 4.296 124.137 119.600 0.401 0.000 2.060 30 M HA 0.442 4.929 4.480 0.011 0.000 0.275 30 M C -1.202 175.299 176.300 0.336 0.000 0.919 30 M CA -0.650 54.873 55.300 0.372 0.000 0.970 30 M CB 1.655 34.340 32.600 0.141 0.000 1.670 30 M HN 0.404 nan 8.290 nan 0.000 0.440 31 V N -0.152 119.949 119.914 0.311 0.000 3.103 31 V HA 1.151 5.278 4.120 0.011 0.000 0.318 31 V C -0.150 175.927 176.094 -0.028 0.000 1.114 31 V CA -0.301 62.077 62.300 0.130 0.000 1.020 31 V CB 1.774 33.678 31.823 0.136 0.000 1.085 31 V HN 0.825 nan 8.190 nan 0.000 0.446 32 G N -0.749 108.011 108.800 -0.067 0.000 2.975 32 G HA2 0.634 4.601 3.960 0.011 0.000 0.291 32 G HA3 0.634 4.601 3.960 0.011 0.000 0.291 32 G C 0.671 175.543 174.900 -0.046 0.000 1.334 32 G CA -0.133 44.903 45.100 -0.108 0.000 0.843 32 G HN 1.424 nan 8.290 nan 0.000 0.548 33 A N -0.734 122.099 122.820 0.021 0.000 1.997 33 A HA 0.037 4.364 4.320 0.011 0.000 0.221 33 A C 2.558 180.120 177.584 -0.037 0.000 1.172 33 A CA 2.785 54.838 52.037 0.027 0.000 0.645 33 A CB -1.148 17.918 19.000 0.110 0.000 0.813 33 A HN 1.563 nan 8.150 nan 0.000 0.454 34 G N 0.724 109.493 108.800 -0.052 0.000 2.485 34 G HA2 -0.221 3.745 3.960 0.011 0.000 0.221 34 G HA3 -0.221 3.745 3.960 0.011 0.000 0.221 34 G C 1.370 176.205 174.900 -0.109 0.000 1.115 34 G CA 1.166 46.216 45.100 -0.085 0.000 0.751 34 G HN 1.017 nan 8.290 nan 0.000 0.567 35 I N -2.285 118.201 120.570 -0.141 0.000 3.564 35 I HA 0.274 4.451 4.170 0.011 0.000 0.294 35 I C 1.102 177.213 176.117 -0.010 0.000 1.289 35 I CA 0.573 61.769 61.300 -0.174 0.000 1.325 35 I CB 0.457 38.277 38.000 -0.300 0.000 1.039 35 I HN -0.047 nan 8.210 nan 0.000 0.474 36 S N 0.020 115.734 115.700 0.024 0.000 2.730 36 S HA 0.144 4.620 4.470 0.011 0.000 0.244 36 S C 1.385 175.941 174.600 -0.074 0.000 1.022 36 S CA -0.079 58.148 58.200 0.045 0.000 1.014 36 S CB 0.447 63.649 63.200 0.003 0.000 0.963 36 S HN 0.436 nan 8.310 nan 0.000 0.540 37 T N 2.540 117.064 114.554 -0.050 0.000 2.821 37 T HA -0.099 4.258 4.350 0.011 0.000 0.267 37 T C 2.271 176.946 174.700 -0.042 0.000 1.046 37 T CA 1.726 63.791 62.100 -0.058 0.000 1.139 37 T CB -0.283 68.585 68.868 -0.001 0.000 0.871 37 T HN 0.625 nan 8.240 nan 0.000 0.454 38 S N 0.767 116.468 115.700 0.003 0.000 2.428 38 S HA -0.082 4.395 4.470 0.011 0.000 0.230 38 S C 2.167 176.772 174.600 0.010 0.000 1.014 38 S CA 0.622 58.832 58.200 0.016 0.000 0.957 38 S CB -1.102 62.131 63.200 0.055 0.000 0.784 38 S HN 0.582 nan 8.310 nan 0.000 0.499 39 C N 1.361 120.650 119.300 -0.018 0.000 2.472 39 C HA 0.473 4.940 4.460 0.011 0.000 0.278 39 C C 2.202 177.119 174.990 -0.121 0.000 1.447 39 C CA 0.111 59.108 59.018 -0.035 0.000 1.773 39 C CB -1.433 26.255 27.740 -0.087 0.000 1.793 39 C HN 0.892 nan 8.230 nan 0.000 0.544 40 G N 0.159 108.850 108.800 -0.180 0.000 2.192 40 G HA2 -0.173 3.794 3.960 0.011 0.000 0.193 40 G HA3 -0.173 3.794 3.960 0.011 0.000 0.193 40 G C -0.070 174.611 174.900 -0.365 0.000 0.999 40 G CA -0.315 44.684 45.100 -0.169 0.000 0.659 40 G HN 0.513 nan 8.290 nan 0.000 0.503 41 I N 2.557 122.817 120.570 -0.517 0.000 2.307 41 I HA 0.312 4.489 4.170 0.011 0.000 0.287 41 I C -2.108 173.836 176.117 -0.289 0.000 1.054 41 I CA -2.142 58.875 61.300 -0.471 0.000 1.218 41 I CB 1.250 38.916 38.000 -0.558 0.000 1.398 41 I HN -0.146 nan 8.210 nan 0.000 0.475 42 P HA 0.006 nan 4.420 nan 0.000 0.268 42 P C -0.685 176.455 177.300 -0.268 0.000 1.208 42 P CA -0.187 62.808 63.100 -0.175 0.000 0.777 42 P CB 0.439 32.066 31.700 -0.122 0.000 0.875 43 D N 0.700 120.985 120.400 -0.191 0.000 2.398 43 D HA 0.050 4.697 4.640 0.011 0.000 0.264 43 D C 0.503 176.628 176.300 -0.292 0.000 1.263 43 D CA 0.196 54.057 54.000 -0.231 0.000 1.037 43 D CB -0.174 40.605 40.800 -0.035 0.000 1.101 43 D HN 0.226 nan 8.370 nan 0.000 0.551 44 F N -1.524 118.414 119.950 -0.020 0.000 2.274 44 F HA 0.260 4.793 4.527 0.010 0.000 0.288 44 F C 2.430 178.293 175.800 0.104 0.000 1.069 44 F CA 0.382 58.369 58.000 -0.021 0.000 1.343 44 F CB -0.012 39.001 39.000 0.021 0.000 1.089 44 F HN 0.056 nan 8.300 nan 0.000 0.517 45 R N -0.433 120.271 120.500 0.339 0.000 2.334 45 R HA 0.218 4.565 4.340 0.011 0.000 0.212 45 R C 0.442 176.928 176.300 0.310 0.000 0.897 45 R CA -0.006 56.268 56.100 0.289 0.000 1.056 45 R CB 0.037 30.488 30.300 0.252 0.000 1.046 45 R HN 0.003 nan 8.270 nan 0.000 0.513 46 S N 3.136 118.969 115.700 0.222 0.000 2.558 46 S HA 0.051 4.527 4.470 0.011 0.000 0.293 46 S C -2.291 172.425 174.600 0.193 0.000 1.292 46 S CA -0.647 57.652 58.200 0.164 0.000 1.063 46 S CB 0.479 63.737 63.200 0.096 0.000 0.831 46 S HN -0.022 nan 8.310 nan 0.000 0.499 47 P HA 0.084 nan 4.420 nan 0.000 0.261 47 P C 1.142 178.381 177.300 -0.101 0.000 1.183 47 P CA 1.264 64.298 63.100 -0.110 0.000 0.761 47 P CB 0.042 31.699 31.700 -0.072 0.000 0.785 48 G N 3.343 112.001 108.800 -0.236 0.000 3.078 48 G HA2 -0.379 3.587 3.960 0.011 0.000 0.227 48 G HA3 -0.379 3.587 3.960 0.011 0.000 0.227 48 G C 1.305 176.236 174.900 0.052 0.000 1.306 48 G CA 0.936 45.990 45.100 -0.077 0.000 0.841 48 G HN 0.585 nan 8.290 nan 0.000 0.530 49 T N 0.300 114.897 114.554 0.072 0.000 3.054 49 T HA 0.449 4.806 4.350 0.011 0.000 0.259 49 T C 1.656 176.417 174.700 0.102 0.000 1.092 49 T CA 1.278 63.422 62.100 0.073 0.000 1.121 49 T CB -0.101 68.792 68.868 0.042 0.000 0.912 49 T HN 1.662 nan 8.240 nan 0.000 0.489 50 G N 2.521 111.449 108.800 0.212 0.000 2.353 50 G HA2 0.288 4.255 3.960 0.011 0.000 0.239 50 G HA3 0.288 4.255 3.960 0.011 0.000 0.239 50 G C 0.936 175.882 174.900 0.077 0.000 1.295 50 G CA -0.476 44.733 45.100 0.181 0.000 0.884 50 G HN 0.273 nan 8.290 nan 0.000 0.537 51 L N 2.830 124.010 121.223 -0.072 0.000 2.021 51 L HA -0.204 4.143 4.340 0.011 0.000 0.215 51 L C 2.257 179.074 176.870 -0.088 0.000 1.074 51 L CA 2.056 56.813 54.840 -0.137 0.000 0.760 51 L CB -0.763 41.105 42.059 -0.318 0.000 0.889 51 L HN 0.774 nan 8.230 nan 0.000 0.433 52 Y N -0.801 119.492 120.300 -0.011 0.000 2.483 52 Y HA -0.187 4.369 4.550 0.009 0.000 0.291 52 Y C 2.164 177.946 175.900 -0.198 0.000 1.143 52 Y CA 0.810 58.848 58.100 -0.103 0.000 1.289 52 Y CB -0.064 38.307 38.460 -0.150 0.000 0.983 52 Y HN 0.377 nan 8.280 nan 0.000 0.556 53 H N -1.127 118.057 119.070 0.190 0.000 2.529 53 H HA 0.194 4.758 4.556 0.012 0.000 0.277 53 H C 0.109 175.480 175.328 0.071 0.000 1.004 53 H CA 0.298 56.415 56.048 0.115 0.000 1.167 53 H CB 0.120 29.937 29.762 0.091 0.000 1.445 53 H HN 0.398 nan 8.280 nan 0.000 0.554 54 N N 0.773 119.547 118.700 0.124 0.000 2.588 54 N HA 0.124 4.871 4.740 0.011 0.000 0.298 54 N C 0.161 175.696 175.510 0.041 0.000 1.718 54 N CA 0.100 53.195 53.050 0.076 0.000 0.888 54 N CB 1.016 39.536 38.487 0.056 0.000 1.389 54 N HN 0.191 nan 8.380 nan 0.000 0.491 55 L N 0.297 121.544 121.223 0.041 0.000 2.872 55 L HA 0.360 4.707 4.340 0.011 0.000 0.245 55 L C 2.023 178.902 176.870 0.015 0.000 1.211 55 L CA -0.032 54.816 54.840 0.013 0.000 1.013 55 L CB 0.212 42.268 42.059 -0.005 0.000 1.326 55 L HN 0.087 nan 8.230 nan 0.000 0.525 56 A N 1.714 124.551 122.820 0.029 0.000 1.917 56 A HA -0.238 4.089 4.320 0.011 0.000 0.219 56 A C 2.377 179.976 177.584 0.024 0.000 1.182 56 A CA 2.041 54.094 52.037 0.027 0.000 0.633 56 A CB -0.435 18.585 19.000 0.033 0.000 0.819 56 A HN 0.651 nan 8.150 nan 0.000 0.448 57 R N -0.936 119.579 120.500 0.026 0.000 2.328 57 R HA 0.056 4.403 4.340 0.011 0.000 0.207 57 R C 0.662 176.983 176.300 0.034 0.000 1.056 57 R CA 1.110 57.227 56.100 0.029 0.000 1.016 57 R CB -0.415 29.902 30.300 0.028 0.000 0.872 57 R HN 0.351 nan 8.270 nan 0.000 0.471 58 L N 1.128 122.369 121.223 0.030 0.000 2.592 58 L HA 0.158 4.505 4.340 0.011 0.000 0.227 58 L C 0.534 177.429 176.870 0.042 0.000 1.127 58 L CA 0.430 55.295 54.840 0.041 0.000 0.884 58 L CB -0.400 41.675 42.059 0.027 0.000 1.065 58 L HN 0.201 nan 8.230 nan 0.000 0.457 59 K N 1.231 121.647 120.400 0.027 0.000 3.490 59 K HA -0.215 4.112 4.320 0.011 0.000 0.273 59 K C -0.497 176.106 176.600 0.005 0.000 0.916 59 K CA 0.117 56.419 56.287 0.025 0.000 0.718 59 K CB -1.124 31.404 32.500 0.047 0.000 1.477 59 K HN 0.281 nan 8.250 nan 0.000 0.452 60 L N 0.808 121.990 121.223 -0.067 0.000 2.418 60 L HA 0.193 4.540 4.340 0.011 0.000 0.265 60 L C -0.888 175.854 176.870 -0.213 0.000 1.143 60 L CA -1.886 52.819 54.840 -0.223 0.000 0.809 60 L CB 0.396 42.244 42.059 -0.351 0.000 1.124 60 L HN 0.124 nan 8.230 nan 0.000 0.456 61 P HA -0.046 nan 4.420 nan 0.000 0.221 61 P C -1.294 176.038 177.300 0.054 0.000 1.150 61 P CA 0.995 64.041 63.100 -0.091 0.000 0.800 61 P CB 0.148 31.830 31.700 -0.030 0.000 0.787 62 Y N -8.368 111.816 120.300 -0.192 0.000 2.573 62 Y HA 0.418 4.974 4.550 0.010 0.000 0.328 62 Y C -2.542 173.263 175.900 -0.158 0.000 1.170 62 Y CA -2.665 55.345 58.100 -0.151 0.000 1.078 62 Y CB -0.340 38.029 38.460 -0.151 0.000 1.341 62 Y HN -0.340 nan 8.280 nan 0.000 0.459 63 P HA -0.280 nan 4.420 nan 0.000 0.219 63 P C 0.977 178.290 177.300 0.022 0.000 1.161 63 P CA 2.712 65.818 63.100 0.010 0.000 0.909 63 P CB 0.246 31.938 31.700 -0.014 0.000 0.793 64 E N -0.763 119.424 120.200 -0.022 0.000 2.494 64 E HA 0.097 4.454 4.350 0.011 0.000 0.193 64 E C 1.620 178.228 176.600 0.013 0.000 1.074 64 E CA 0.647 57.100 56.400 0.087 0.000 0.867 64 E CB -0.811 28.808 29.700 -0.134 0.000 0.924 64 E HN 0.169 nan 8.360 nan 0.000 0.502 65 A N 1.984 124.492 122.820 -0.520 0.000 1.908 65 A HA -0.162 4.165 4.320 0.011 0.000 0.218 65 A C 2.481 179.864 177.584 -0.335 0.000 1.181 65 A CA 1.983 53.489 52.037 -0.884 0.000 0.627 65 A CB -0.917 16.974 19.000 -1.848 0.000 0.818 65 A HN 0.228 nan 8.150 nan 0.000 0.445 66 V N -3.316 116.398 119.914 -0.334 0.000 2.469 66 V HA -0.195 3.932 4.120 0.011 0.000 0.251 66 V C 1.790 177.602 176.094 -0.469 0.000 1.064 66 V CA 1.728 63.852 62.300 -0.293 0.000 1.066 66 V CB -1.289 30.159 31.823 -0.625 0.000 0.667 66 V HN 0.514 nan 8.190 nan 0.000 0.461 67 F N 0.195 119.967 119.950 -0.297 0.000 2.684 67 F HA 0.423 4.957 4.527 0.010 0.000 0.298 67 F C 0.560 176.082 175.800 -0.464 0.000 1.120 67 F CA -0.633 56.749 58.000 -1.030 0.000 1.332 67 F CB 0.420 38.919 39.000 -0.836 0.000 0.986 67 F HN 0.099 nan 8.300 nan 0.000 0.524 68 D N 0.861 121.385 120.400 0.207 0.000 2.280 68 D HA 0.076 4.723 4.640 0.011 0.000 0.236 68 D C 0.929 177.533 176.300 0.507 0.000 1.082 68 D CA -0.019 54.241 54.000 0.435 0.000 0.834 68 D CB 2.031 43.081 40.800 0.416 0.000 1.100 68 D HN 0.023 nan 8.370 nan 0.000 0.486 69 V N 4.146 124.343 119.914 0.473 0.000 2.469 69 V HA -0.203 3.923 4.120 0.011 0.000 0.251 69 V C 1.111 177.404 176.094 0.332 0.000 1.064 69 V CA 2.014 64.541 62.300 0.378 0.000 1.066 69 V CB -0.142 31.808 31.823 0.211 0.000 0.667 69 V HN 0.549 nan 8.190 nan 0.000 0.461 70 D N -0.778 119.804 120.400 0.303 0.000 2.183 70 D HA -0.135 4.512 4.640 0.011 0.000 0.203 70 D C 1.787 178.254 176.300 0.279 0.000 0.969 70 D CA 1.368 55.515 54.000 0.246 0.000 0.842 70 D CB -0.214 40.717 40.800 0.219 0.000 0.957 70 D HN 0.591 nan 8.370 nan 0.000 0.484 71 F N 0.498 120.571 119.950 0.206 0.000 2.234 71 F HA -0.068 4.466 4.527 0.012 0.000 0.296 71 F C 2.000 177.895 175.800 0.158 0.000 1.089 71 F CA 0.518 58.609 58.000 0.152 0.000 1.343 71 F CB -0.310 38.745 39.000 0.093 0.000 1.040 71 F HN -0.169 nan 8.300 nan 0.000 0.498 72 F N 1.416 121.460 119.950 0.156 0.000 2.095 72 F HA -0.256 4.278 4.527 0.012 0.000 0.298 72 F C 2.650 178.392 175.800 -0.096 0.000 1.104 72 F CA 2.376 60.404 58.000 0.047 0.000 1.232 72 F CB -1.073 38.014 39.000 0.145 0.000 0.987 72 F HN 0.138 nan 8.300 nan 0.000 0.475 73 Q N -0.035 119.726 119.800 -0.065 0.000 2.112 73 Q HA -0.240 4.106 4.340 0.011 0.000 0.206 73 Q C 2.066 177.909 176.000 -0.263 0.000 0.987 73 Q CA 2.419 58.114 55.803 -0.180 0.000 0.858 73 Q CB -0.323 28.412 28.738 -0.005 0.000 0.905 73 Q HN 0.516 nan 8.270 nan 0.000 0.420 74 S N -1.393 114.163 115.700 -0.240 0.000 2.575 74 S HA 0.050 4.527 4.470 0.011 0.000 0.215 74 S C -0.134 174.227 174.600 -0.399 0.000 0.966 74 S CA 0.240 58.288 58.200 -0.252 0.000 0.911 74 S CB 0.680 63.789 63.200 -0.151 0.000 0.780 74 S HN 0.370 nan 8.310 nan 0.000 0.514 75 D N 0.803 120.850 120.400 -0.589 0.000 2.686 75 D HA 0.155 4.802 4.640 0.011 0.000 0.229 75 D C -2.645 173.304 176.300 -0.586 0.000 1.391 75 D CA -0.823 52.797 54.000 -0.633 0.000 0.948 75 D CB 1.323 41.609 40.800 -0.857 0.000 1.513 75 D HN 0.050 nan 8.370 nan 0.000 0.522 76 P HA -0.023 nan 4.420 nan 0.000 0.231 76 P C 1.984 179.337 177.300 0.089 0.000 1.168 76 P CA -0.169 62.683 63.100 -0.413 0.000 0.779 76 P CB 0.899 32.009 31.700 -0.983 0.000 0.844 77 L N 1.175 122.354 121.223 -0.074 0.000 1.990 77 L HA -0.119 4.228 4.340 0.011 0.000 0.213 77 L C -0.308 176.753 176.870 0.319 0.000 1.072 77 L CA 2.892 57.862 54.840 0.217 0.000 0.755 77 L CB -2.007 40.171 42.059 0.198 0.000 0.889 77 L HN 0.047 nan 8.230 nan 0.000 0.432 78 P HA -0.281 nan 4.420 nan 0.000 0.216 78 P C 1.628 179.132 177.300 0.340 0.000 1.153 78 P CA 1.787 65.062 63.100 0.293 0.000 0.858 78 P CB -0.386 31.515 31.700 0.335 0.000 0.789 79 F N -0.158 119.999 119.950 0.345 0.000 2.113 79 F HA -0.176 4.357 4.527 0.010 0.000 0.297 79 F C 2.409 178.443 175.800 0.390 0.000 1.103 79 F CA 1.165 59.374 58.000 0.348 0.000 1.248 79 F CB -1.281 38.019 39.000 0.500 0.000 0.999 79 F HN -0.249 nan 8.300 nan 0.000 0.475 80 Y N 0.924 121.340 120.300 0.193 0.000 2.151 80 Y HA -0.271 4.286 4.550 0.011 0.000 0.284 80 Y C 2.703 178.598 175.900 -0.008 0.000 1.166 80 Y CA 2.358 60.500 58.100 0.070 0.000 1.163 80 Y CB -1.196 37.380 38.460 0.193 0.000 0.974 80 Y HN 0.042 nan 8.280 nan 0.000 0.511 81 T N 0.271 114.953 114.554 0.212 0.000 2.788 81 T HA -0.166 4.191 4.350 0.011 0.000 0.268 81 T C 1.920 176.654 174.700 0.057 0.000 1.044 81 T CA 1.221 63.392 62.100 0.119 0.000 1.139 81 T CB -0.337 68.606 68.868 0.125 0.000 0.867 81 T HN 0.207 nan 8.240 nan 0.000 0.454 82 L N 0.847 122.090 121.223 0.034 0.000 2.307 82 L HA 0.283 4.629 4.340 0.011 0.000 0.211 82 L C 2.643 179.517 176.870 0.006 0.000 1.099 82 L CA 0.988 55.845 54.840 0.028 0.000 0.816 82 L CB -1.127 40.962 42.059 0.049 0.000 0.952 82 L HN 0.249 nan 8.230 nan 0.000 0.455 83 A N 0.578 123.297 122.820 -0.170 0.000 2.024 83 A HA -0.238 4.089 4.320 0.011 0.000 0.220 83 A C 2.171 179.836 177.584 0.136 0.000 1.164 83 A CA 1.637 53.599 52.037 -0.126 0.000 0.643 83 A CB -0.298 18.454 19.000 -0.413 0.000 0.806 83 A HN 0.482 nan 8.150 nan 0.000 0.451 84 K N -0.062 120.394 120.400 0.093 0.000 2.009 84 K HA -0.165 4.162 4.320 0.011 0.000 0.210 84 K C 1.755 178.407 176.600 0.087 0.000 1.049 84 K CA 1.464 57.806 56.287 0.092 0.000 0.929 84 K CB -0.259 32.255 32.500 0.022 0.000 0.714 84 K HN 0.498 nan 8.250 nan 0.000 0.440 85 E N 1.278 121.520 120.200 0.071 0.000 2.150 85 E HA -0.130 4.227 4.350 0.011 0.000 0.193 85 E C 2.078 178.735 176.600 0.094 0.000 0.985 85 E CA 0.897 57.343 56.400 0.076 0.000 0.814 85 E CB -0.287 29.457 29.700 0.073 0.000 0.752 85 E HN 0.373 nan 8.360 nan 0.000 0.466 86 L N -0.190 121.092 121.223 0.098 0.000 2.376 86 L HA -0.010 4.337 4.340 0.011 0.000 0.219 86 L C 0.830 177.572 176.870 -0.214 0.000 1.133 86 L CA 0.085 54.970 54.840 0.076 0.000 0.816 86 L CB -0.477 41.750 42.059 0.280 0.000 0.933 86 L HN 0.001 nan 8.230 nan 0.000 0.449 87 Y N 1.594 121.669 120.300 -0.374 0.000 2.620 87 Y HA 0.036 4.593 4.550 0.011 0.000 0.330 87 Y C -1.556 174.128 175.900 -0.361 0.000 1.186 87 Y CA -1.654 56.048 58.100 -0.663 0.000 1.467 87 Y CB 0.002 38.217 38.460 -0.409 0.000 1.262 87 Y HN -0.067 nan 8.280 nan 0.000 0.550 88 P HA 0.196 nan 4.420 nan 0.000 0.270 88 P C 0.449 177.752 177.300 0.004 0.000 1.223 88 P CA 1.136 64.203 63.100 -0.055 0.000 0.785 88 P CB 0.849 32.518 31.700 -0.051 0.000 0.923 89 G N 1.485 110.289 108.800 0.007 0.000 3.753 89 G HA2 -0.221 3.746 3.960 0.011 0.000 0.196 89 G HA3 -0.221 3.746 3.960 0.011 0.000 0.196 89 G C 1.211 176.042 174.900 -0.114 0.000 1.538 89 G CA 0.217 45.295 45.100 -0.037 0.000 1.040 89 G HN 0.520 nan 8.290 nan 0.000 0.427 90 N N 0.453 119.006 118.700 -0.244 0.000 2.585 90 N HA 0.203 4.950 4.740 0.011 0.000 0.188 90 N C 0.142 175.179 175.510 -0.788 0.000 1.102 90 N CA 0.837 53.555 53.050 -0.554 0.000 0.920 90 N CB -0.208 37.806 38.487 -0.788 0.000 0.963 90 N HN 0.435 nan 8.380 nan 0.000 0.447 91 F N -0.864 119.062 119.950 -0.041 0.000 2.631 91 F HA 0.541 5.077 4.527 0.014 0.000 0.328 91 F C 0.328 176.098 175.800 -0.051 0.000 1.067 91 F CA -1.168 56.807 58.000 -0.042 0.000 0.969 91 F CB 1.485 40.455 39.000 -0.051 0.000 1.332 91 F HN -0.384 nan 8.300 nan 0.000 0.490 92 R N 0.582 121.191 120.500 0.181 0.000 2.711 92 R HA 0.504 4.851 4.340 0.011 0.000 0.284 92 R C -2.800 173.504 176.300 0.007 0.000 0.968 92 R CA -1.993 54.153 56.100 0.076 0.000 0.924 92 R CB 1.361 31.719 30.300 0.097 0.000 1.162 92 R HN 0.222 nan 8.270 nan 0.000 0.465 93 P HA -0.060 nan 4.420 nan 0.000 0.267 93 P C -0.397 176.852 177.300 -0.085 0.000 1.200 93 P CA 0.039 62.937 63.100 -0.337 0.000 0.772 93 P CB 0.650 31.917 31.700 -0.722 0.000 0.855 94 S N 1.472 117.290 115.700 0.196 0.000 2.652 94 S HA 0.264 4.741 4.470 0.011 0.000 0.270 94 S C 1.050 175.809 174.600 0.265 0.000 1.243 94 S CA -0.597 57.761 58.200 0.263 0.000 0.999 94 S CB 0.958 64.340 63.200 0.303 0.000 0.973 94 S HN 0.286 nan 8.310 nan 0.000 0.544 95 K N -0.332 120.271 120.400 0.337 0.000 2.160 95 K HA -0.123 4.204 4.320 0.011 0.000 0.206 95 K C 1.546 178.405 176.600 0.431 0.000 1.047 95 K CA 1.552 58.120 56.287 0.469 0.000 0.930 95 K CB -0.440 32.330 32.500 0.450 0.000 0.720 95 K HN 0.657 nan 8.250 nan 0.000 0.450 96 F N 1.233 121.265 119.950 0.136 0.000 2.186 96 F HA -0.141 4.395 4.527 0.016 0.000 0.299 96 F C 1.912 177.636 175.800 -0.126 0.000 1.090 96 F CA 1.506 59.498 58.000 -0.014 0.000 1.307 96 F CB -0.166 38.770 39.000 -0.107 0.000 1.019 96 F HN 0.076 nan 8.300 nan 0.000 0.489 97 H N -1.858 117.162 119.070 -0.084 0.000 2.353 97 H HA -0.178 4.385 4.556 0.012 0.000 0.300 97 H C 1.933 177.089 175.328 -0.287 0.000 1.090 97 H CA 2.554 58.440 56.048 -0.269 0.000 1.327 97 H CB -0.616 28.959 29.762 -0.311 0.000 1.383 97 H HN 0.365 nan 8.280 nan 0.000 0.508 98 Y N -0.322 120.037 120.300 0.100 0.000 2.352 98 Y HA -0.167 4.389 4.550 0.010 0.000 0.292 98 Y C 2.368 178.365 175.900 0.161 0.000 1.136 98 Y CA 0.265 58.435 58.100 0.116 0.000 1.227 98 Y CB -0.015 38.506 38.460 0.103 0.000 0.991 98 Y HN 0.174 nan 8.280 nan 0.000 0.545 99 L N -0.118 121.197 121.223 0.153 0.000 2.131 99 L HA -0.194 4.153 4.340 0.011 0.000 0.210 99 L C 1.802 178.471 176.870 -0.335 0.000 1.092 99 L CA 1.482 56.253 54.840 -0.115 0.000 0.759 99 L CB -0.379 41.366 42.059 -0.523 0.000 0.903 99 L HN 0.202 nan 8.230 nan 0.000 0.435 100 L N -0.507 120.407 121.223 -0.514 0.000 2.056 100 L HA -0.184 4.163 4.340 0.011 0.000 0.207 100 L C 2.617 179.428 176.870 -0.099 0.000 1.078 100 L CA 1.346 55.885 54.840 -0.502 0.000 0.749 100 L CB -0.608 41.150 42.059 -0.502 0.000 0.901 100 L HN 0.234 nan 8.230 nan 0.000 0.433 101 K N 0.912 121.323 120.400 0.018 0.000 2.057 101 K HA -0.176 4.151 4.320 0.011 0.000 0.207 101 K C 2.009 178.701 176.600 0.153 0.000 1.049 101 K CA 1.484 57.836 56.287 0.108 0.000 0.931 101 K CB -0.535 32.079 32.500 0.190 0.000 0.714 101 K HN 0.161 nan 8.250 nan 0.000 0.440 102 L N -0.389 120.977 121.223 0.238 0.000 1.989 102 L HA -0.174 4.173 4.340 0.011 0.000 0.211 102 L C 1.967 179.007 176.870 0.284 0.000 1.071 102 L CA 1.566 56.574 54.840 0.280 0.000 0.749 102 L CB -0.319 42.017 42.059 0.460 0.000 0.890 102 L HN 0.167 nan 8.230 nan 0.000 0.431 103 F N 0.326 120.333 119.950 0.095 0.000 2.161 103 F HA -0.287 4.247 4.527 0.012 0.000 0.300 103 F C 2.742 178.588 175.800 0.076 0.000 1.089 103 F CA 1.643 59.734 58.000 0.152 0.000 1.282 103 F CB -0.830 38.296 39.000 0.210 0.000 1.010 103 F HN 0.271 nan 8.300 nan 0.000 0.485 104 Q N 0.356 120.293 119.800 0.229 0.000 2.030 104 Q HA -0.225 4.122 4.340 0.011 0.000 0.204 104 Q C 1.814 177.845 176.000 0.051 0.000 0.986 104 Q CA 2.082 57.957 55.803 0.120 0.000 0.843 104 Q CB -0.158 28.629 28.738 0.081 0.000 0.904 104 Q HN 0.240 nan 8.270 nan 0.000 0.420 105 D N 0.458 120.870 120.400 0.021 0.000 2.133 105 D HA -0.160 4.486 4.640 0.011 0.000 0.195 105 D C 1.250 177.486 176.300 -0.108 0.000 0.997 105 D CA 1.183 55.157 54.000 -0.044 0.000 0.840 105 D CB -0.083 40.679 40.800 -0.064 0.000 0.947 105 D HN 0.173 nan 8.370 nan 0.000 0.452 106 K N 0.851 121.144 120.400 -0.179 0.000 2.522 106 K HA -0.016 4.310 4.320 0.011 0.000 0.194 106 K C -0.413 176.130 176.600 -0.094 0.000 1.026 106 K CA 0.028 56.151 56.287 -0.274 0.000 1.119 106 K CB -0.008 32.108 32.500 -0.640 0.000 0.856 106 K HN 0.052 nan 8.250 nan 0.000 0.513 107 D N -0.304 120.086 120.400 -0.017 0.000 2.708 107 D HA -0.132 4.515 4.640 0.011 0.000 0.236 107 D C 0.220 176.575 176.300 0.092 0.000 1.146 107 D CA 0.460 54.484 54.000 0.040 0.000 0.662 107 D CB -1.126 39.690 40.800 0.027 0.000 1.059 107 D HN 0.010 nan 8.370 nan 0.000 0.428 108 V N -0.465 119.529 119.914 0.134 0.000 3.502 108 V HA 0.159 4.286 4.120 0.011 0.000 0.288 108 V C 0.856 177.153 176.094 0.339 0.000 1.461 108 V CA -0.216 62.209 62.300 0.207 0.000 1.029 108 V CB 0.469 32.361 31.823 0.116 0.000 0.843 108 V HN 0.327 nan 8.190 nan 0.000 0.438 109 L N 1.489 122.898 121.223 0.310 0.000 2.260 109 L HA 0.378 4.724 4.340 0.011 0.000 0.289 109 L C 1.324 178.297 176.870 0.172 0.000 1.057 109 L CA -0.018 55.014 54.840 0.320 0.000 0.811 109 L CB 1.073 43.282 42.059 0.250 0.000 1.184 109 L HN 0.043 nan 8.230 nan 0.000 0.429 110 K N 3.583 124.069 120.400 0.144 0.000 2.168 110 K HA 0.113 4.440 4.320 0.011 0.000 0.201 110 K C 0.316 176.875 176.600 -0.068 0.000 1.049 110 K CA 0.646 56.883 56.287 -0.083 0.000 0.974 110 K CB 0.422 32.733 32.500 -0.314 0.000 0.792 110 K HN 0.578 nan 8.250 nan 0.000 0.463 111 R N -1.495 119.050 120.500 0.076 0.000 2.709 111 R HA 0.318 4.665 4.340 0.011 0.000 0.270 111 R C -2.045 174.367 176.300 0.186 0.000 1.038 111 R CA -0.452 55.679 56.100 0.053 0.000 0.872 111 R CB 1.499 31.806 30.300 0.012 0.000 1.259 111 R HN -0.196 nan 8.270 nan 0.000 0.473 112 V N 3.627 123.580 119.914 0.065 0.000 2.398 112 V HA 0.414 4.541 4.120 0.011 0.000 0.282 112 V C -1.265 174.889 176.094 0.100 0.000 1.014 112 V CA -0.673 61.731 62.300 0.172 0.000 0.838 112 V CB 1.167 33.040 31.823 0.083 0.000 1.018 112 V HN 0.621 nan 8.190 nan 0.000 0.432 113 Y N 2.500 122.950 120.300 0.250 0.000 2.452 113 Y HA 0.541 5.098 4.550 0.011 0.000 0.348 113 Y C 0.859 176.938 175.900 0.298 0.000 0.985 113 Y CA 0.116 58.400 58.100 0.306 0.000 1.214 113 Y CB 1.609 40.269 38.460 0.333 0.000 1.136 113 Y HN 0.569 nan 8.280 nan 0.000 0.523 114 T N 2.512 117.197 114.554 0.217 0.000 2.885 114 T HA 0.306 4.663 4.350 0.011 0.000 0.285 114 T C 0.316 174.812 174.700 -0.340 0.000 1.019 114 T CA -0.578 61.515 62.100 -0.012 0.000 1.010 114 T CB 1.223 70.094 68.868 0.005 0.000 1.022 114 T HN 0.766 nan 8.240 nan 0.000 0.466 115 Q N 1.759 121.203 119.800 -0.594 0.000 2.247 115 Q HA 0.269 4.615 4.340 0.011 0.000 0.211 115 Q C -0.028 175.727 176.000 -0.408 0.000 0.861 115 Q CA -0.420 54.820 55.803 -0.938 0.000 0.949 115 Q CB 0.444 28.403 28.738 -1.299 0.000 1.115 115 Q HN 0.457 nan 8.270 nan 0.000 0.507 116 N N 1.299 119.875 118.700 -0.207 0.000 2.513 116 N HA 0.179 4.926 4.740 0.011 0.000 0.274 116 N C 0.579 176.061 175.510 -0.047 0.000 1.189 116 N CA 0.029 53.041 53.050 -0.064 0.000 0.975 116 N CB 1.014 39.499 38.487 -0.004 0.000 1.157 116 N HN 0.227 nan 8.380 nan 0.000 0.465 117 I N -2.297 118.277 120.570 0.007 0.000 4.147 117 I HA 0.246 4.422 4.170 0.011 0.000 0.329 117 I C 0.350 176.527 176.117 0.100 0.000 1.424 117 I CA -0.273 61.054 61.300 0.045 0.000 1.127 117 I CB 0.177 38.211 38.000 0.056 0.000 1.128 117 I HN 0.178 nan 8.210 nan 0.000 0.417 118 D N 0.985 121.410 120.400 0.042 0.000 2.363 118 D HA -0.155 4.492 4.640 0.011 0.000 0.220 118 D C 1.382 177.676 176.300 -0.009 0.000 0.994 118 D CA 1.375 55.383 54.000 0.013 0.000 0.890 118 D CB -0.603 40.180 40.800 -0.029 0.000 0.906 118 D HN 0.563 nan 8.370 nan 0.000 0.530 119 T N -2.826 111.725 114.554 -0.005 0.000 4.386 119 T HA -0.309 4.048 4.350 0.011 0.000 0.320 119 T C 1.020 175.674 174.700 -0.077 0.000 0.916 119 T CA 1.205 63.294 62.100 -0.019 0.000 2.028 119 T CB -2.520 66.353 68.868 0.007 0.000 1.935 119 T HN 0.418 nan 8.240 nan 0.000 0.894 120 L N 0.531 121.658 121.223 -0.161 0.000 2.201 120 L HA -0.044 4.303 4.340 0.011 0.000 0.212 120 L C 2.958 179.623 176.870 -0.341 0.000 1.105 120 L CA 1.726 56.343 54.840 -0.372 0.000 0.775 120 L CB -0.453 41.149 42.059 -0.761 0.000 0.913 120 L HN 0.563 nan 8.230 nan 0.000 0.440 121 E N 0.551 120.688 120.200 -0.106 0.000 2.106 121 E HA -0.279 4.078 4.350 0.011 0.000 0.192 121 E C 2.091 178.666 176.600 -0.043 0.000 0.984 121 E CA 0.981 57.385 56.400 0.006 0.000 0.806 121 E CB -0.433 29.305 29.700 0.064 0.000 0.750 121 E HN 0.469 nan 8.360 nan 0.000 0.458 122 R N 0.913 121.389 120.500 -0.040 0.000 2.075 122 R HA -0.098 4.248 4.340 0.011 0.000 0.232 122 R C 2.374 178.658 176.300 -0.028 0.000 1.126 122 R CA 1.467 57.553 56.100 -0.022 0.000 0.963 122 R CB -0.026 30.269 30.300 -0.009 0.000 0.858 122 R HN 0.225 nan 8.270 nan 0.000 0.435 123 Q N -0.845 118.920 119.800 -0.059 0.000 2.364 123 Q HA -0.051 4.296 4.340 0.011 0.000 0.207 123 Q C 1.531 177.507 176.000 -0.040 0.000 0.970 123 Q CA 1.061 56.834 55.803 -0.049 0.000 0.888 123 Q CB 0.227 28.920 28.738 -0.076 0.000 0.951 123 Q HN 0.378 nan 8.270 nan 0.000 0.469 124 A N -0.406 122.359 122.820 -0.091 0.000 2.218 124 A HA 0.309 4.636 4.320 0.011 0.000 0.209 124 A C 1.423 179.069 177.584 0.102 0.000 1.168 124 A CA 0.804 52.798 52.037 -0.070 0.000 0.804 124 A CB 0.094 18.938 19.000 -0.261 0.000 0.834 124 A HN 0.414 nan 8.150 nan 0.000 0.482 125 G N -1.608 107.224 108.800 0.052 0.000 2.163 125 G HA2 -0.157 3.809 3.960 0.011 0.000 0.213 125 G HA3 -0.157 3.809 3.960 0.011 0.000 0.213 125 G C 0.072 174.995 174.900 0.037 0.000 0.991 125 G CA -0.074 45.061 45.100 0.058 0.000 0.653 125 G HN 0.742 nan 8.290 nan 0.000 0.518 126 V N 1.704 121.630 119.914 0.019 0.000 2.555 126 V HA 0.297 4.423 4.120 0.011 0.000 0.286 126 V C 1.109 177.207 176.094 0.007 0.000 1.044 126 V CA -0.304 62.002 62.300 0.010 0.000 1.026 126 V CB 1.167 32.985 31.823 -0.009 0.000 0.981 126 V HN 0.358 nan 8.190 nan 0.000 0.480 127 K N 3.107 123.512 120.400 0.009 0.000 2.436 127 K HA 0.046 4.372 4.320 0.011 0.000 0.275 127 K C 0.422 177.021 176.600 -0.002 0.000 0.999 127 K CA -0.154 56.136 56.287 0.005 0.000 0.980 127 K CB 0.472 32.975 32.500 0.004 0.000 0.919 127 K HN 0.601 nan 8.250 nan 0.000 0.484 128 D N 1.977 122.376 120.400 -0.001 0.000 2.182 128 D HA -0.143 4.504 4.640 0.011 0.000 0.201 128 D C 0.662 176.953 176.300 -0.015 0.000 0.986 128 D CA 1.428 55.425 54.000 -0.004 0.000 0.847 128 D CB -0.023 40.779 40.800 0.003 0.000 0.942 128 D HN 0.540 nan 8.370 nan 0.000 0.467 129 D N -0.365 120.025 120.400 -0.016 0.000 2.310 129 D HA -0.048 4.599 4.640 0.011 0.000 0.212 129 D C 1.541 177.814 176.300 -0.045 0.000 0.965 129 D CA 0.529 54.513 54.000 -0.026 0.000 0.879 129 D CB 0.013 40.801 40.800 -0.021 0.000 0.921 129 D HN 0.258 nan 8.370 nan 0.000 0.510 130 L N 0.059 121.259 121.223 -0.038 0.000 2.554 130 L HA 0.242 4.589 4.340 0.011 0.000 0.225 130 L C 0.478 177.309 176.870 -0.066 0.000 1.104 130 L CA 0.036 54.848 54.840 -0.047 0.000 0.866 130 L CB 0.246 42.297 42.059 -0.013 0.000 1.047 130 L HN -0.012 nan 8.230 nan 0.000 0.468 131 I N 1.371 121.907 120.570 -0.057 0.000 2.353 131 I HA 0.229 4.405 4.170 0.011 0.000 0.293 131 I C -0.453 175.613 176.117 -0.085 0.000 0.992 131 I CA -0.394 60.871 61.300 -0.058 0.000 1.268 131 I CB 2.066 40.052 38.000 -0.024 0.000 1.387 131 I HN -0.116 nan 8.210 nan 0.000 0.478 132 I N 5.849 126.350 120.570 -0.117 0.000 2.420 132 I HA 0.223 4.400 4.170 0.011 0.000 0.282 132 I C -0.082 176.048 176.117 0.022 0.000 1.019 132 I CA -0.438 60.813 61.300 -0.081 0.000 1.130 132 I CB 1.386 39.227 38.000 -0.265 0.000 1.262 132 I HN 0.617 nan 8.210 nan 0.000 0.454 133 E N 4.866 125.077 120.200 0.017 0.000 1.932 133 E HA 0.303 4.659 4.350 0.011 0.000 0.259 133 E C 1.197 177.778 176.600 -0.030 0.000 1.099 133 E CA -0.239 56.148 56.400 -0.022 0.000 0.970 133 E CB 1.042 30.724 29.700 -0.030 0.000 1.143 133 E HN 0.709 nan 8.360 nan 0.000 0.441 134 A N 2.167 124.950 122.820 -0.062 0.000 1.986 134 A HA -0.214 4.113 4.320 0.011 0.000 0.220 134 A C 1.216 178.708 177.584 -0.152 0.000 1.171 134 A CA 1.313 53.220 52.037 -0.217 0.000 0.640 134 A CB -0.400 18.303 19.000 -0.495 0.000 0.811 134 A HN 0.647 nan 8.150 nan 0.000 0.451 135 H N -1.361 117.526 119.070 -0.305 0.000 2.487 135 H HA 0.404 4.966 4.556 0.011 0.000 0.290 135 H C 1.253 176.410 175.328 -0.284 0.000 1.081 135 H CA -0.476 55.376 56.048 -0.326 0.000 1.116 135 H CB -0.019 29.507 29.762 -0.394 0.000 1.560 135 H HN 0.725 nan 8.280 nan 0.000 0.548 136 G N 1.370 110.099 108.800 -0.117 0.000 2.698 136 G HA2 -0.225 3.742 3.960 0.011 0.000 0.233 136 G HA3 -0.225 3.742 3.960 0.011 0.000 0.233 136 G C -0.179 174.612 174.900 -0.181 0.000 1.352 136 G CA -0.177 44.816 45.100 -0.179 0.000 0.879 136 G HN 0.646 nan 8.290 nan 0.000 0.567 137 S N -2.628 112.921 115.700 -0.252 0.000 2.727 137 S HA 0.709 5.186 4.470 0.011 0.000 0.278 137 S C -0.147 174.264 174.600 -0.314 0.000 1.186 137 S CA 0.031 58.123 58.200 -0.180 0.000 0.836 137 S CB 1.116 64.294 63.200 -0.036 0.000 1.186 137 S HN 1.194 nan 8.310 nan 0.000 0.499 138 F N 1.112 120.944 119.950 -0.196 0.000 2.660 138 F HA 0.503 5.037 4.527 0.010 0.000 0.302 138 F C 2.264 178.020 175.800 -0.073 0.000 1.103 138 F CA 0.059 57.929 58.000 -0.215 0.000 1.340 138 F CB -0.306 38.467 39.000 -0.379 0.000 1.048 138 F HN 0.797 nan 8.300 nan 0.000 0.551 139 A N -0.186 122.685 122.820 0.085 0.000 1.978 139 A HA -0.117 4.210 4.320 0.011 0.000 0.220 139 A C 1.034 178.749 177.584 0.218 0.000 1.170 139 A CA 1.831 53.960 52.037 0.153 0.000 0.636 139 A CB -0.678 18.420 19.000 0.164 0.000 0.810 139 A HN 0.510 nan 8.150 nan 0.000 0.448 140 H N -4.360 114.747 119.070 0.062 0.000 2.947 140 H HA 0.632 5.195 4.556 0.012 0.000 0.290 140 H C -1.329 174.039 175.328 0.067 0.000 1.430 140 H CA -0.726 55.370 56.048 0.080 0.000 1.189 140 H CB 0.505 30.298 29.762 0.051 0.000 1.875 140 H HN 0.152 nan 8.280 nan 0.000 0.568 141 C N 1.034 120.478 119.300 0.241 0.000 2.913 141 C HA 0.608 5.074 4.460 0.011 0.000 0.322 141 C C -0.497 174.725 174.990 0.386 0.000 1.292 141 C CA -0.216 58.907 59.018 0.176 0.000 1.649 141 C CB 1.749 29.610 27.740 0.202 0.000 2.139 141 C HN 1.087 nan 8.230 nan 0.000 0.475 142 H N -0.840 118.293 119.070 0.104 0.000 3.014 142 H HA 0.437 4.999 4.556 0.011 0.000 0.337 142 H C -1.322 174.096 175.328 0.150 0.000 1.320 142 H CA -0.770 55.371 56.048 0.156 0.000 1.128 142 H CB 0.665 30.461 29.762 0.057 0.000 1.862 142 H HN 0.777 nan 8.280 nan 0.000 0.536 143 C N 3.466 122.787 119.300 0.035 0.000 2.435 143 C HA 0.344 4.810 4.460 0.011 0.000 0.375 143 C C 2.347 177.208 174.990 -0.215 0.000 1.281 143 C CA -0.436 58.565 59.018 -0.029 0.000 1.963 143 C CB -1.892 25.946 27.740 0.163 0.000 2.490 143 C HN 0.729 nan 8.230 nan 0.000 0.557 144 I N 3.885 124.317 120.570 -0.230 0.000 3.444 144 I HA 0.245 4.422 4.170 0.011 0.000 0.287 144 I C 1.372 177.474 176.117 -0.025 0.000 1.302 144 I CA 1.387 62.589 61.300 -0.163 0.000 1.368 144 I CB -0.450 37.493 38.000 -0.095 0.000 1.048 144 I HN 0.721 nan 8.210 nan 0.000 0.487 145 G N 1.497 110.299 108.800 0.003 0.000 2.688 145 G HA2 -0.130 3.837 3.960 0.011 0.000 0.214 145 G HA3 -0.130 3.837 3.960 0.011 0.000 0.214 145 G C 1.449 176.374 174.900 0.041 0.000 1.211 145 G CA 0.709 45.827 45.100 0.030 0.000 0.853 145 G HN 0.624 nan 8.290 nan 0.000 0.591 146 C N -0.599 118.732 119.300 0.052 0.000 2.906 146 C HA 0.601 5.068 4.460 0.011 0.000 0.274 146 C C 2.131 177.154 174.990 0.055 0.000 1.257 146 C CA 0.168 59.217 59.018 0.050 0.000 1.695 146 C CB -0.172 27.598 27.740 0.051 0.000 1.958 146 C HN 1.350 nan 8.230 nan 0.000 0.619 147 G N 1.229 110.075 108.800 0.077 0.000 2.179 147 G HA2 -0.305 3.661 3.960 0.011 0.000 0.260 147 G HA3 -0.305 3.661 3.960 0.011 0.000 0.260 147 G C 0.178 175.130 174.900 0.086 0.000 0.977 147 G CA 0.533 45.703 45.100 0.116 0.000 0.641 147 G HN 0.904 nan 8.290 nan 0.000 0.533 148 K N 0.563 120.981 120.400 0.030 0.000 2.485 148 K HA 0.370 4.697 4.320 0.011 0.000 0.277 148 K C 0.445 176.942 176.600 -0.171 0.000 0.990 148 K CA -0.079 56.143 56.287 -0.108 0.000 0.994 148 K CB 0.411 32.802 32.500 -0.182 0.000 0.906 148 K HN 0.073 nan 8.250 nan 0.000 0.488 149 V N 5.080 124.836 119.914 -0.264 0.000 2.539 149 V HA 0.351 4.478 4.120 0.011 0.000 0.292 149 V C -0.825 175.043 176.094 -0.377 0.000 1.045 149 V CA -0.480 61.729 62.300 -0.152 0.000 0.945 149 V CB 0.722 32.479 31.823 -0.110 0.000 0.993 149 V HN 0.680 nan 8.190 nan 0.000 0.464 150 Y N 3.143 123.533 120.300 0.150 0.000 2.638 150 Y HA 0.567 5.123 4.550 0.011 0.000 0.339 150 Y C -2.459 173.537 175.900 0.160 0.000 1.084 150 Y CA -2.625 55.554 58.100 0.131 0.000 1.068 150 Y CB 1.768 40.308 38.460 0.134 0.000 1.294 150 Y HN 0.418 nan 8.280 nan 0.000 0.480 151 P HA 0.205 nan 4.420 nan 0.000 0.276 151 P C -2.199 175.263 177.300 0.269 0.000 1.261 151 P CA -1.135 62.114 63.100 0.249 0.000 0.800 151 P CB 0.703 32.517 31.700 0.190 0.000 1.066 152 P HA -0.168 nan 4.420 nan 0.000 0.215 152 P C 1.587 179.062 177.300 0.292 0.000 1.157 152 P CA 1.421 64.701 63.100 0.299 0.000 0.859 152 P CB -0.336 31.546 31.700 0.303 0.000 0.786 153 Q N 0.058 119.981 119.800 0.205 0.000 2.118 153 Q HA -0.168 4.179 4.340 0.011 0.000 0.211 153 Q C 2.040 178.130 176.000 0.150 0.000 0.998 153 Q CA 1.769 57.660 55.803 0.147 0.000 0.872 153 Q CB -2.186 26.613 28.738 0.101 0.000 0.925 153 Q HN 0.137 nan 8.270 nan 0.000 0.414 154 V N 0.923 120.939 119.914 0.170 0.000 2.255 154 V HA -0.245 3.882 4.120 0.011 0.000 0.247 154 V C 2.234 178.443 176.094 0.191 0.000 1.051 154 V CA 2.128 64.516 62.300 0.146 0.000 1.018 154 V CB -0.881 31.017 31.823 0.124 0.000 0.641 154 V HN 0.277 nan 8.190 nan 0.000 0.445 155 F N 0.870 120.911 119.950 0.152 0.000 2.134 155 F HA -0.170 4.364 4.527 0.011 0.000 0.299 155 F C 2.496 178.408 175.800 0.186 0.000 1.097 155 F CA 2.240 60.362 58.000 0.205 0.000 1.264 155 F CB -0.161 38.973 39.000 0.222 0.000 1.001 155 F HN -0.014 nan 8.300 nan 0.000 0.479 156 K N 0.076 120.677 120.400 0.336 0.000 2.148 156 K HA -0.160 4.167 4.320 0.011 0.000 0.204 156 K C 2.237 178.807 176.600 -0.049 0.000 1.050 156 K CA 1.518 57.853 56.287 0.079 0.000 0.942 156 K CB -0.224 32.219 32.500 -0.094 0.000 0.724 156 K HN 0.429 nan 8.250 nan 0.000 0.446 157 S N 0.400 116.096 115.700 -0.008 0.000 2.387 157 S HA -0.112 4.365 4.470 0.011 0.000 0.226 157 S C 1.889 176.465 174.600 -0.040 0.000 1.026 157 S CA 0.992 59.176 58.200 -0.027 0.000 0.972 157 S CB -0.159 63.041 63.200 -0.000 0.000 0.814 157 S HN 0.200 nan 8.310 nan 0.000 0.477 158 K N 1.693 122.064 120.400 -0.047 0.000 2.209 158 K HA 0.147 4.473 4.320 0.011 0.000 0.204 158 K C 1.817 178.378 176.600 -0.065 0.000 1.048 158 K CA 1.088 57.337 56.287 -0.064 0.000 0.940 158 K CB -0.746 31.718 32.500 -0.059 0.000 0.729 158 K HN 0.521 nan 8.250 nan 0.000 0.451 159 L N -0.481 120.692 121.223 -0.083 0.000 2.156 159 L HA -0.018 4.328 4.340 0.011 0.000 0.208 159 L C 2.358 179.185 176.870 -0.072 0.000 1.095 159 L CA 0.947 55.758 54.840 -0.047 0.000 0.770 159 L CB -0.587 41.444 42.059 -0.048 0.000 0.914 159 L HN 0.237 nan 8.230 nan 0.000 0.439 160 A N -0.208 122.565 122.820 -0.078 0.000 1.930 160 A HA -0.118 4.208 4.320 0.011 0.000 0.217 160 A C 0.991 178.543 177.584 -0.053 0.000 1.175 160 A CA 0.525 52.513 52.037 -0.082 0.000 0.627 160 A CB -0.401 18.570 19.000 -0.050 0.000 0.815 160 A HN 0.385 nan 8.150 nan 0.000 0.443 161 E N 0.069 120.261 120.200 -0.013 0.000 2.480 161 E HA 0.045 4.402 4.350 0.011 0.000 0.258 161 E C 0.468 177.094 176.600 0.044 0.000 0.984 161 E CA -0.110 56.316 56.400 0.044 0.000 0.930 161 E CB 0.305 29.991 29.700 -0.024 0.000 0.936 161 E HN 0.585 nan 8.360 nan 0.000 0.466 162 H N 3.100 122.141 119.070 -0.049 0.000 2.300 162 H HA -0.022 4.541 4.556 0.012 0.000 0.302 162 H C -1.457 173.842 175.328 -0.049 0.000 1.049 162 H CA 0.737 56.762 56.048 -0.038 0.000 1.254 162 H CB -1.440 28.302 29.762 -0.033 0.000 1.396 162 H HN 0.426 nan 8.280 nan 0.000 0.518 163 P HA 0.091 nan 4.420 nan 0.000 0.268 163 P C -0.681 176.569 177.300 -0.084 0.000 1.541 163 P CA -0.107 62.989 63.100 -0.007 0.000 1.093 163 P CB -0.322 31.366 31.700 -0.019 0.000 1.551 164 I N 3.383 123.884 120.570 -0.115 0.000 3.076 164 I HA -0.200 3.977 4.170 0.011 0.000 0.287 164 I C 1.452 177.318 176.117 -0.418 0.000 1.204 164 I CA 0.956 62.106 61.300 -0.250 0.000 1.370 164 I CB -0.399 37.446 38.000 -0.259 0.000 1.444 164 I HN 0.220 nan 8.210 nan 0.000 0.549 165 K N 3.943 124.125 120.400 -0.363 0.000 1.986 165 K HA -0.048 4.278 4.320 0.011 0.000 0.216 165 K C 0.406 176.637 176.600 -0.615 0.000 1.012 165 K CA 0.897 56.960 56.287 -0.374 0.000 1.025 165 K CB -0.261 32.095 32.500 -0.239 0.000 0.975 165 K HN 0.566 nan 8.250 nan 0.000 0.453 166 D N -0.615 119.495 120.400 -0.484 0.000 2.175 166 D HA 0.229 4.876 4.640 0.011 0.000 0.248 166 D C -0.980 175.016 176.300 -0.507 0.000 1.047 166 D CA -0.513 53.188 54.000 -0.498 0.000 0.883 166 D CB 0.434 41.099 40.800 -0.224 0.000 1.180 166 D HN 0.020 nan 8.370 nan 0.000 0.438 167 F N 1.955 121.800 119.950 -0.175 0.000 2.375 167 F HA 0.274 4.808 4.527 0.011 0.000 0.333 167 F C 0.706 176.518 175.800 0.020 0.000 1.104 167 F CA -1.180 56.727 58.000 -0.154 0.000 1.149 167 F CB 0.663 39.555 39.000 -0.179 0.000 1.190 167 F HN 0.011 nan 8.300 nan 0.000 0.533 168 V N 3.520 123.632 119.914 0.330 0.000 2.752 168 V HA -0.064 4.062 4.120 0.011 0.000 0.306 168 V C 0.278 176.483 176.094 0.186 0.000 1.099 168 V CA 0.101 62.541 62.300 0.233 0.000 1.240 168 V CB -0.301 31.713 31.823 0.320 0.000 0.887 168 V HN 0.581 nan 8.190 nan 0.000 0.499 169 K N 2.469 122.908 120.400 0.065 0.000 2.395 169 K HA 0.434 4.761 4.320 0.011 0.000 0.247 169 K C -0.653 175.919 176.600 -0.048 0.000 0.973 169 K CA -0.629 55.679 56.287 0.037 0.000 0.828 169 K CB 2.103 34.626 32.500 0.038 0.000 1.272 169 K HN 0.724 nan 8.250 nan 0.000 0.439 170 C N 2.565 121.869 119.300 0.007 0.000 2.482 170 C HA 0.114 4.581 4.460 0.011 0.000 0.378 170 C C 0.929 175.970 174.990 0.086 0.000 1.284 170 C CA -0.309 58.746 59.018 0.061 0.000 1.826 170 C CB -1.314 26.532 27.740 0.177 0.000 2.473 170 C HN 0.833 nan 8.230 nan 0.000 0.562 171 D N 3.212 123.680 120.400 0.114 0.000 2.332 171 D HA -0.040 4.607 4.640 0.011 0.000 0.244 171 D C 1.059 177.434 176.300 0.126 0.000 1.136 171 D CA 0.826 54.891 54.000 0.109 0.000 0.884 171 D CB -0.118 40.748 40.800 0.110 0.000 0.906 171 D HN 0.515 nan 8.370 nan 0.000 0.520 172 V N -2.365 117.633 119.914 0.140 0.000 3.251 172 V HA 0.162 4.289 4.120 0.011 0.000 0.239 172 V C 1.646 177.787 176.094 0.078 0.000 1.332 172 V CA 0.623 62.984 62.300 0.101 0.000 1.224 172 V CB 0.359 32.242 31.823 0.099 0.000 1.004 172 V HN 0.480 nan 8.190 nan 0.000 0.464 173 C N 0.331 119.683 119.300 0.086 0.000 3.403 173 C HA 0.737 5.204 4.460 0.011 0.000 0.317 173 C C 2.130 177.152 174.990 0.055 0.000 1.346 173 C CA 0.468 59.524 59.018 0.063 0.000 1.743 173 C CB -0.183 27.594 27.740 0.061 0.000 2.308 173 C HN 1.800 nan 8.230 nan 0.000 0.675 174 G N 1.160 109.996 108.800 0.061 0.000 2.162 174 G HA2 -0.169 3.797 3.960 0.011 0.000 0.260 174 G HA3 -0.169 3.797 3.960 0.011 0.000 0.260 174 G C -0.158 174.767 174.900 0.043 0.000 0.976 174 G CA 0.616 45.744 45.100 0.046 0.000 0.655 174 G HN 0.679 nan 8.290 nan 0.000 0.533 175 E N -0.435 119.796 120.200 0.050 0.000 2.342 175 E HA 0.503 4.859 4.350 0.011 0.000 0.257 175 E C 1.171 177.802 176.600 0.052 0.000 1.150 175 E CA -0.671 55.753 56.400 0.041 0.000 0.926 175 E CB 0.664 30.388 29.700 0.039 0.000 1.074 175 E HN 0.343 nan 8.360 nan 0.000 0.449 176 L N 0.809 122.061 121.223 0.047 0.000 2.456 176 L HA 0.095 4.442 4.340 0.011 0.000 0.272 176 L C -0.001 176.950 176.870 0.136 0.000 1.189 176 L CA -0.242 54.658 54.840 0.101 0.000 0.846 176 L CB 0.446 42.524 42.059 0.032 0.000 1.111 176 L HN 0.073 nan 8.230 nan 0.000 0.475 177 V N 3.354 123.384 119.914 0.193 0.000 2.513 177 V HA 0.518 4.645 4.120 0.011 0.000 0.299 177 V C -0.142 176.051 176.094 0.166 0.000 1.035 177 V CA -0.569 61.801 62.300 0.117 0.000 0.889 177 V CB 1.769 33.642 31.823 0.082 0.000 0.988 177 V HN 0.860 nan 8.190 nan 0.000 0.440 178 K N 4.173 124.471 120.400 -0.169 0.000 2.522 178 K HA 0.712 5.039 4.320 0.011 0.000 0.275 178 K C -3.265 173.027 176.600 -0.513 0.000 1.006 178 K CA -2.238 53.741 56.287 -0.515 0.000 0.890 178 K CB 2.096 34.128 32.500 -0.780 0.000 1.475 178 K HN 0.231 nan 8.250 nan 0.000 0.441 179 P HA -0.055 nan 4.420 nan 0.000 0.265 179 P C -0.391 176.620 177.300 -0.482 0.000 1.187 179 P CA 0.096 62.872 63.100 -0.541 0.000 0.766 179 P CB 0.573 31.836 31.700 -0.728 0.000 0.820 180 A N 4.319 126.827 122.820 -0.521 0.000 2.478 180 A HA 0.091 4.417 4.320 0.011 0.000 0.239 180 A C 0.803 178.026 177.584 -0.602 0.000 1.480 180 A CA -0.011 51.616 52.037 -0.684 0.000 1.308 180 A CB -1.686 16.661 19.000 -1.089 0.000 0.899 180 A HN 0.565 nan 8.150 nan 0.000 0.600 181 I N -2.533 117.694 120.570 -0.571 0.000 2.385 181 I HA 0.553 4.729 4.170 0.011 0.000 0.294 181 I C -0.297 175.629 176.117 -0.318 0.000 0.988 181 I CA -1.015 60.007 61.300 -0.464 0.000 1.265 181 I CB 1.495 39.166 38.000 -0.549 0.000 1.388 181 I HN -0.149 nan 8.210 nan 0.000 0.480 182 V N 6.084 125.826 119.914 -0.286 0.000 2.585 182 V HA 0.117 4.244 4.120 0.011 0.000 0.296 182 V C 0.033 176.020 176.094 -0.179 0.000 1.035 182 V CA 0.433 62.584 62.300 -0.250 0.000 1.084 182 V CB -0.113 31.514 31.823 -0.327 0.000 0.953 182 V HN 0.462 nan 8.190 nan 0.000 0.483 183 F N 3.211 122.906 119.950 -0.425 0.000 2.523 183 F HA 0.624 5.159 4.527 0.013 0.000 0.329 183 F C 0.189 175.807 175.800 -0.304 0.000 1.061 183 F CA -1.849 55.910 58.000 -0.402 0.000 0.967 183 F CB 1.143 39.979 39.000 -0.273 0.000 1.218 183 F HN 0.285 nan 8.300 nan 0.000 0.480 184 F N 1.181 121.150 119.950 0.032 0.000 2.607 184 F HA 0.356 4.889 4.527 0.010 0.000 0.374 184 F C 1.346 177.187 175.800 0.067 0.000 1.104 184 F CA 1.209 59.215 58.000 0.010 0.000 1.296 184 F CB -0.280 38.730 39.000 0.018 0.000 1.085 184 F HN 0.659 nan 8.300 nan 0.000 0.584 185 G N 1.524 110.459 108.800 0.226 0.000 2.258 185 G HA2 -0.228 3.739 3.960 0.011 0.000 0.233 185 G HA3 -0.228 3.739 3.960 0.011 0.000 0.233 185 G C 0.162 175.121 174.900 0.099 0.000 1.006 185 G CA -0.198 44.993 45.100 0.152 0.000 0.620 185 G HN 0.560 nan 8.290 nan 0.000 0.511 186 E N 1.064 121.308 120.200 0.073 0.000 2.283 186 E HA 0.471 4.828 4.350 0.011 0.000 0.271 186 E C -0.783 175.823 176.600 0.010 0.000 1.031 186 E CA -0.710 55.709 56.400 0.030 0.000 0.868 186 E CB 0.816 30.512 29.700 -0.005 0.000 1.094 186 E HN 0.256 nan 8.360 nan 0.000 0.401 187 D N 0.921 121.330 120.400 0.016 0.000 2.329 187 D HA 0.190 4.837 4.640 0.011 0.000 0.246 187 D C -0.421 175.879 176.300 -0.001 0.000 1.111 187 D CA -0.280 53.736 54.000 0.027 0.000 0.941 187 D CB 0.688 41.515 40.800 0.045 0.000 1.169 187 D HN 0.047 nan 8.370 nan 0.000 0.441 188 L N 1.931 123.172 121.223 0.031 0.000 2.454 188 L HA 0.381 4.728 4.340 0.011 0.000 0.256 188 L C -1.862 175.044 176.870 0.059 0.000 1.136 188 L CA -1.552 53.298 54.840 0.016 0.000 0.804 188 L CB -0.409 41.667 42.059 0.028 0.000 1.181 188 L HN 0.307 nan 8.230 nan 0.000 0.469 189 P HA 0.080 nan 4.420 nan 0.000 0.268 189 P C -0.113 177.277 177.300 0.151 0.000 1.205 189 P CA -0.181 62.963 63.100 0.073 0.000 0.771 189 P CB 0.464 32.197 31.700 0.055 0.000 0.858 190 D N 0.902 121.367 120.400 0.108 0.000 2.149 190 D HA -0.180 4.467 4.640 0.011 0.000 0.194 190 D C 1.832 178.216 176.300 0.140 0.000 1.001 190 D CA 2.019 56.087 54.000 0.114 0.000 0.849 190 D CB -0.612 40.230 40.800 0.070 0.000 0.939 190 D HN 0.437 nan 8.370 nan 0.000 0.449 191 S N 0.163 115.943 115.700 0.134 0.000 2.402 191 S HA -0.231 4.246 4.470 0.011 0.000 0.233 191 S C 1.938 176.668 174.600 0.216 0.000 1.030 191 S CA 0.705 58.987 58.200 0.136 0.000 1.003 191 S CB -0.798 62.464 63.200 0.103 0.000 0.813 191 S HN 0.267 nan 8.310 nan 0.000 0.477 192 F N 3.873 123.905 119.950 0.136 0.000 2.000 192 F HA -0.133 4.400 4.527 0.011 0.000 0.295 192 F C 2.835 178.794 175.800 0.265 0.000 1.159 192 F CA 1.986 60.118 58.000 0.221 0.000 1.171 192 F CB -1.177 37.939 39.000 0.193 0.000 0.971 192 F HN 0.348 nan 8.300 nan 0.000 0.479 193 S N -0.309 115.419 115.700 0.047 0.000 2.383 193 S HA -0.239 4.238 4.470 0.011 0.000 0.229 193 S C 1.825 176.441 174.600 0.027 0.000 1.030 193 S CA 1.569 59.738 58.200 -0.053 0.000 1.002 193 S CB -0.971 62.293 63.200 0.108 0.000 0.829 193 S HN 0.671 nan 8.310 nan 0.000 0.467 194 E N 0.765 121.007 120.200 0.071 0.000 2.072 194 E HA -0.062 4.295 4.350 0.011 0.000 0.190 194 E C 2.227 178.867 176.600 0.066 0.000 0.982 194 E CA 1.539 57.975 56.400 0.060 0.000 0.803 194 E CB -0.420 29.316 29.700 0.060 0.000 0.755 194 E HN 0.590 nan 8.360 nan 0.000 0.453 195 T N 0.885 115.505 114.554 0.110 0.000 2.777 195 T HA -0.172 4.184 4.350 0.011 0.000 0.266 195 T C 1.264 176.097 174.700 0.221 0.000 1.040 195 T CA 0.832 63.015 62.100 0.138 0.000 1.141 195 T CB -0.348 68.605 68.868 0.141 0.000 0.868 195 T HN 0.415 nan 8.240 nan 0.000 0.444 196 W N 2.054 123.369 121.300 0.025 0.000 2.335 196 W HA -0.145 4.522 4.660 0.013 0.000 0.311 196 W C 1.977 178.445 176.519 -0.086 0.000 1.213 196 W CA 0.510 57.793 57.345 -0.103 0.000 1.274 196 W CB -0.458 28.735 29.460 -0.444 0.000 1.148 196 W HN 0.115 nan 8.180 nan 0.000 0.498 197 L N 2.100 123.255 121.223 -0.113 0.000 2.021 197 L HA -0.309 4.037 4.340 0.011 0.000 0.215 197 L C 2.253 178.996 176.870 -0.212 0.000 1.074 197 L CA 2.692 57.416 54.840 -0.193 0.000 0.760 197 L CB -1.726 40.299 42.059 -0.057 0.000 0.889 197 L HN 0.196 nan 8.230 nan 0.000 0.433 198 N N -0.032 118.602 118.700 -0.109 0.000 2.051 198 N HA -0.211 4.536 4.740 0.011 0.000 0.192 198 N C 1.411 176.871 175.510 -0.084 0.000 1.049 198 N CA 1.852 54.862 53.050 -0.067 0.000 0.845 198 N CB -0.219 38.259 38.487 -0.015 0.000 1.031 198 N HN 0.294 nan 8.380 nan 0.000 0.425 199 D N 0.379 120.727 120.400 -0.087 0.000 2.190 199 D HA -0.086 4.561 4.640 0.011 0.000 0.200 199 D C 1.991 178.172 176.300 -0.199 0.000 0.992 199 D CA 0.715 54.682 54.000 -0.055 0.000 0.854 199 D CB -0.308 40.538 40.800 0.077 0.000 0.936 199 D HN 0.264 nan 8.370 nan 0.000 0.462 200 S N 0.396 115.724 115.700 -0.619 0.000 2.353 200 S HA -0.148 4.328 4.470 0.011 0.000 0.222 200 S C 1.783 176.221 174.600 -0.269 0.000 1.035 200 S CA 0.906 58.690 58.200 -0.693 0.000 1.025 200 S CB -0.072 62.621 63.200 -0.846 0.000 0.902 200 S HN 0.248 nan 8.310 nan 0.000 0.440 201 E N 0.245 120.339 120.200 -0.176 0.000 2.077 201 E HA -0.165 4.192 4.350 0.011 0.000 0.193 201 E C 1.610 178.214 176.600 0.007 0.000 0.989 201 E CA 0.833 57.188 56.400 -0.076 0.000 0.800 201 E CB -0.466 29.203 29.700 -0.051 0.000 0.746 201 E HN 0.736 nan 8.360 nan 0.000 0.452 202 W N 1.764 122.991 121.300 -0.122 0.000 2.305 202 W HA -0.235 4.431 4.660 0.010 0.000 0.308 202 W C 1.918 178.399 176.519 -0.063 0.000 1.226 202 W CA 1.706 59.009 57.345 -0.070 0.000 1.253 202 W CB -0.412 29.022 29.460 -0.044 0.000 1.146 202 W HN 0.010 nan 8.180 nan 0.000 0.507 203 L N 0.269 121.515 121.223 0.038 0.000 1.988 203 L HA -0.171 4.176 4.340 0.011 0.000 0.207 203 L C 2.780 179.529 176.870 -0.202 0.000 1.071 203 L CA 1.716 56.464 54.840 -0.153 0.000 0.744 203 L CB -1.066 40.993 42.059 0.001 0.000 0.893 203 L HN -0.120 nan 8.230 nan 0.000 0.433 204 R N 0.257 120.675 120.500 -0.137 0.000 2.200 204 R HA -0.178 4.169 4.340 0.011 0.000 0.234 204 R C 1.952 178.172 176.300 -0.134 0.000 1.127 204 R CA 1.216 57.244 56.100 -0.120 0.000 0.989 204 R CB -0.351 29.889 30.300 -0.099 0.000 0.869 204 R HN 0.544 nan 8.270 nan 0.000 0.459 205 E N 0.688 120.790 120.200 -0.163 0.000 2.216 205 E HA -0.053 4.304 4.350 0.011 0.000 0.192 205 E C 0.749 177.217 176.600 -0.221 0.000 0.988 205 E CA 0.613 56.915 56.400 -0.163 0.000 0.834 205 E CB 0.208 29.824 29.700 -0.141 0.000 0.772 205 E HN 0.175 nan 8.360 nan 0.000 0.479 206 K N 1.266 121.462 120.400 -0.339 0.000 2.862 206 K HA 0.205 4.532 4.320 0.011 0.000 0.229 206 K C 0.161 176.627 176.600 -0.223 0.000 1.107 206 K CA 0.140 56.217 56.287 -0.350 0.000 1.222 206 K CB -0.185 31.946 32.500 -0.614 0.000 1.067 206 K HN 0.227 nan 8.250 nan 0.000 0.464 217 P HA 0.087 nan 4.420 nan 0.000 0.270 217 P C -0.911 176.498 177.300 0.181 0.000 1.216 217 P CA -0.023 63.148 63.100 0.118 0.000 0.788 217 P CB 0.521 32.205 31.700 -0.028 0.000 0.883 218 L N 0.521 121.844 121.223 0.167 0.000 2.526 218 L HA 0.392 4.739 4.340 0.011 0.000 0.263 218 L C -1.460 175.447 176.870 0.062 0.000 0.943 218 L CA -0.907 53.955 54.840 0.038 0.000 0.859 218 L CB 2.221 44.296 42.059 0.027 0.000 1.313 218 L HN 0.002 nan 8.230 nan 0.000 0.406 219 V N 5.334 125.259 119.914 0.019 0.000 2.376 219 V HA 0.464 4.591 4.120 0.011 0.000 0.287 219 V C -0.083 175.985 176.094 -0.044 0.000 1.015 219 V CA -0.323 61.992 62.300 0.025 0.000 0.834 219 V CB 1.813 33.699 31.823 0.104 0.000 1.001 219 V HN 0.473 nan 8.190 nan 0.000 0.428 220 I N 5.370 125.829 120.570 -0.186 0.000 2.330 220 I HA 0.428 4.604 4.170 0.011 0.000 0.289 220 I C -0.389 175.703 176.117 -0.043 0.000 1.001 220 I CA -0.728 60.465 61.300 -0.178 0.000 1.193 220 I CB 1.821 39.606 38.000 -0.357 0.000 1.345 220 I HN 0.260 nan 8.210 nan 0.000 0.461 221 V N 7.406 127.303 119.914 -0.029 0.000 2.394 221 V HA 0.515 4.642 4.120 0.011 0.000 0.282 221 V C -0.106 175.913 176.094 -0.125 0.000 1.031 221 V CA -0.519 61.782 62.300 0.002 0.000 0.881 221 V CB 1.931 33.797 31.823 0.071 0.000 0.982 221 V HN 0.539 nan 8.190 nan 0.000 0.451 222 V N 3.854 123.720 119.914 -0.079 0.000 3.012 222 V HA 0.847 4.973 4.120 0.011 0.000 0.307 222 V C 0.435 176.402 176.094 -0.212 0.000 1.166 222 V CA 0.331 62.486 62.300 -0.241 0.000 0.974 222 V CB 1.761 33.338 31.823 -0.410 0.000 1.040 222 V HN 1.570 nan 8.190 nan 0.000 0.428 223 G N 3.255 111.909 108.800 -0.244 0.000 2.273 223 G HA2 -0.097 3.870 3.960 0.011 0.000 0.280 223 G HA3 -0.097 3.870 3.960 0.011 0.000 0.280 223 G C 0.256 175.101 174.900 -0.092 0.000 1.047 223 G CA 0.991 45.983 45.100 -0.180 0.000 0.869 223 G HN 1.895 nan 8.290 nan 0.000 0.502 224 T N -1.783 112.732 114.554 -0.064 0.000 2.956 224 T HA 0.623 4.980 4.350 0.011 0.000 0.312 224 T C 1.251 175.954 174.700 0.006 0.000 1.151 224 T CA 0.761 62.853 62.100 -0.014 0.000 1.024 224 T CB 1.241 70.117 68.868 0.012 0.000 1.140 224 T HN 1.093 nan 8.240 nan 0.000 0.473 225 S N 3.841 119.559 115.700 0.029 0.000 2.603 225 S HA 0.164 4.641 4.470 0.011 0.000 0.220 225 S C 1.182 175.812 174.600 0.050 0.000 0.967 225 S CA -0.015 58.210 58.200 0.041 0.000 0.920 225 S CB -0.976 62.261 63.200 0.060 0.000 0.773 225 S HN 0.934 nan 8.310 nan 0.000 0.529 226 L N -0.387 120.863 121.223 0.046 0.000 3.660 226 L HA -0.270 4.077 4.340 0.011 0.000 0.440 226 L C 1.284 178.155 176.870 0.003 0.000 1.262 226 L CA 0.293 55.144 54.840 0.019 0.000 0.837 226 L CB -2.159 39.916 42.059 0.026 0.000 1.689 226 L HN 0.531 nan 8.230 nan 0.000 0.890 227 A N -1.267 121.578 122.820 0.042 0.000 2.288 227 A HA 0.492 4.819 4.320 0.011 0.000 0.216 227 A C 0.629 178.304 177.584 0.152 0.000 1.199 227 A CA 0.323 52.421 52.037 0.102 0.000 0.891 227 A CB 0.614 19.668 19.000 0.089 0.000 0.923 227 A HN 0.156 nan 8.150 nan 0.000 0.500 228 V N 1.003 120.968 119.914 0.085 0.000 2.384 228 V HA 0.413 4.540 4.120 0.011 0.000 0.287 228 V C -0.869 175.283 176.094 0.097 0.000 1.020 228 V CA -0.643 61.745 62.300 0.147 0.000 0.850 228 V CB 0.602 32.482 31.823 0.095 0.000 0.987 228 V HN 0.380 nan 8.190 nan 0.000 0.436 229 Y N 5.640 126.003 120.300 0.105 0.000 2.488 229 Y HA 0.460 5.017 4.550 0.011 0.000 0.325 229 Y C -0.861 175.102 175.900 0.105 0.000 1.204 229 Y CA -1.939 56.227 58.100 0.109 0.000 1.229 229 Y CB 0.943 39.446 38.460 0.072 0.000 1.274 229 Y HN 0.432 nan 8.280 nan 0.000 0.493 230 P HA -0.059 nan 4.420 nan 0.000 0.245 230 P C 1.330 178.736 177.300 0.176 0.000 1.212 230 P CA 0.659 63.940 63.100 0.302 0.000 0.774 230 P CB 0.000 31.884 31.700 0.306 0.000 0.999 231 F N 2.578 122.508 119.950 -0.034 0.000 2.095 231 F HA -0.174 4.359 4.527 0.010 0.000 0.298 231 F C 2.378 178.035 175.800 -0.237 0.000 1.104 231 F CA 1.805 59.745 58.000 -0.099 0.000 1.232 231 F CB -0.686 38.192 39.000 -0.204 0.000 0.987 231 F HN -0.019 nan 8.300 nan 0.000 0.475 232 A N -0.976 121.671 122.820 -0.289 0.000 2.084 232 A HA -0.194 4.133 4.320 0.011 0.000 0.221 232 A C 2.226 179.471 177.584 -0.564 0.000 1.161 232 A CA 1.945 53.631 52.037 -0.585 0.000 0.653 232 A CB -1.054 17.240 19.000 -1.177 0.000 0.802 232 A HN 0.426 nan 8.150 nan 0.000 0.457 233 S N -0.381 115.068 115.700 -0.419 0.000 2.489 233 S HA 0.072 4.549 4.470 0.011 0.000 0.228 233 S C 1.620 176.068 174.600 -0.253 0.000 0.995 233 S CA 0.544 58.657 58.200 -0.145 0.000 0.934 233 S CB -0.307 62.939 63.200 0.077 0.000 0.771 233 S HN 0.560 nan 8.310 nan 0.000 0.522 234 L N 1.432 122.358 121.223 -0.494 0.000 1.990 234 L HA -0.125 4.222 4.340 0.011 0.000 0.213 234 L C -0.696 175.887 176.870 -0.478 0.000 1.072 234 L CA 1.626 56.005 54.840 -0.768 0.000 0.755 234 L CB -1.884 39.427 42.059 -1.247 0.000 0.889 234 L HN 0.199 nan 8.230 nan 0.000 0.432 235 P HA -0.232 nan 4.420 nan 0.000 0.215 235 P C 1.276 178.445 177.300 -0.219 0.000 1.157 235 P CA 1.618 64.561 63.100 -0.262 0.000 0.874 235 P CB -0.105 31.428 31.700 -0.277 0.000 0.790 236 E N 0.224 120.310 120.200 -0.191 0.000 2.338 236 E HA -0.180 4.177 4.350 0.011 0.000 0.197 236 E C 1.309 177.883 176.600 -0.042 0.000 1.007 236 E CA 0.950 57.274 56.400 -0.127 0.000 0.849 236 E CB -0.700 28.948 29.700 -0.087 0.000 0.774 236 E HN 0.326 nan 8.360 nan 0.000 0.506 237 E N 0.581 120.789 120.200 0.014 0.000 2.489 237 E HA 0.131 4.488 4.350 0.011 0.000 0.193 237 E C 0.014 176.720 176.600 0.176 0.000 1.057 237 E CA -0.217 56.261 56.400 0.131 0.000 0.866 237 E CB 0.184 30.052 29.700 0.280 0.000 0.916 237 E HN 0.360 nan 8.360 nan 0.000 0.500 238 I N 2.623 123.265 120.570 0.120 0.000 2.496 238 I HA 0.077 4.254 4.170 0.011 0.000 0.285 238 I C -2.142 173.990 176.117 0.025 0.000 1.080 238 I CA -2.157 59.209 61.300 0.110 0.000 1.404 238 I CB 0.444 38.485 38.000 0.068 0.000 1.403 238 I HN -0.257 nan 8.210 nan 0.000 0.539 239 P HA 0.059 nan 4.420 nan 0.000 0.265 239 P C 0.290 177.577 177.300 -0.021 0.000 1.193 239 P CA -0.051 63.037 63.100 -0.021 0.000 0.765 239 P CB 0.458 32.135 31.700 -0.038 0.000 0.823 240 R N 2.226 122.710 120.500 -0.026 0.000 2.139 240 R HA -0.197 4.150 4.340 0.011 0.000 0.243 240 R C 1.418 177.704 176.300 -0.022 0.000 1.145 240 R CA 1.355 57.439 56.100 -0.027 0.000 0.976 240 R CB -0.280 30.004 30.300 -0.027 0.000 0.866 240 R HN 0.335 nan 8.270 nan 0.000 0.449 241 K N 0.547 120.933 120.400 -0.023 0.000 2.555 241 K HA 0.042 4.368 4.320 0.011 0.000 0.193 241 K C -0.531 176.059 176.600 -0.015 0.000 1.032 241 K CA 0.319 56.594 56.287 -0.020 0.000 1.004 241 K CB 0.412 32.895 32.500 -0.028 0.000 0.804 241 K HN -0.099 nan 8.250 nan 0.000 0.496 242 V N 1.303 121.209 119.914 -0.014 0.000 2.459 242 V HA 0.245 4.371 4.120 0.011 0.000 0.295 242 V C -0.105 175.982 176.094 -0.012 0.000 1.029 242 V CA -1.180 61.116 62.300 -0.006 0.000 0.874 242 V CB 1.612 33.439 31.823 0.007 0.000 0.985 242 V HN -0.004 nan 8.190 nan 0.000 0.438 243 K N 4.740 125.118 120.400 -0.037 0.000 2.383 243 K HA 0.318 4.645 4.320 0.011 0.000 0.286 243 K C -0.082 176.492 176.600 -0.042 0.000 1.051 243 K CA -0.197 56.049 56.287 -0.068 0.000 0.974 243 K CB 0.408 32.797 32.500 -0.185 0.000 0.968 243 K HN 0.605 nan 8.250 nan 0.000 0.475 244 R N 2.319 122.832 120.500 0.021 0.000 2.474 244 R HA 0.442 4.789 4.340 0.011 0.000 0.295 244 R C -0.855 175.512 176.300 0.112 0.000 0.980 244 R CA -0.922 55.242 56.100 0.107 0.000 0.934 244 R CB 1.730 32.148 30.300 0.197 0.000 1.101 244 R HN 0.248 nan 8.270 nan 0.000 0.469 245 V N 3.715 123.662 119.914 0.056 0.000 2.735 245 V HA 0.429 4.556 4.120 0.011 0.000 0.310 245 V C -0.687 175.238 176.094 -0.282 0.000 1.061 245 V CA -0.894 61.356 62.300 -0.084 0.000 0.913 245 V CB 2.269 34.054 31.823 -0.063 0.000 1.005 245 V HN 0.532 nan 8.190 nan 0.000 0.428 246 L N 4.614 125.510 121.223 -0.544 0.000 2.406 246 L HA 0.541 4.888 4.340 0.011 0.000 0.270 246 L C -1.180 175.308 176.870 -0.636 0.000 0.982 246 L CA -0.175 54.172 54.840 -0.822 0.000 0.843 246 L CB 1.285 42.381 42.059 -1.604 0.000 1.225 246 L HN 0.869 nan 8.230 nan 0.000 0.412 247 C N 6.933 125.861 119.300 -0.619 0.000 2.239 247 C HA 0.606 5.072 4.460 0.011 0.000 0.323 247 C C -0.281 174.414 174.990 -0.492 0.000 1.205 247 C CA -0.289 58.306 59.018 -0.706 0.000 1.584 247 C CB -0.577 26.434 27.740 -1.216 0.000 2.201 247 C HN 0.951 nan 8.230 nan 0.000 0.475 248 N N 3.688 122.169 118.700 -0.365 0.000 2.745 248 N HA 0.245 4.992 4.740 0.011 0.000 0.256 248 N C 0.374 175.798 175.510 -0.143 0.000 1.268 248 N CA -0.606 52.292 53.050 -0.254 0.000 0.887 248 N CB 1.438 39.798 38.487 -0.212 0.000 1.575 248 N HN 0.592 nan 8.380 nan 0.000 0.496 249 L N 0.711 121.810 121.223 -0.206 0.000 2.353 249 L HA -0.046 4.301 4.340 0.011 0.000 0.220 249 L C 0.170 176.935 176.870 -0.176 0.000 1.133 249 L CA 1.116 55.817 54.840 -0.232 0.000 0.798 249 L CB -0.447 41.407 42.059 -0.342 0.000 0.922 249 L HN 0.544 nan 8.230 nan 0.000 0.445 250 E N -2.088 118.070 120.200 -0.071 0.000 2.366 250 E HA 0.329 4.685 4.350 0.011 0.000 0.278 250 E C -1.009 175.645 176.600 0.090 0.000 0.923 250 E CA -0.781 55.572 56.400 -0.077 0.000 0.761 250 E CB 1.011 30.655 29.700 -0.092 0.000 1.231 250 E HN -0.244 nan 8.360 nan 0.000 0.443 251 T N 1.557 116.236 114.554 0.209 0.000 2.834 251 T HA 0.369 4.726 4.350 0.011 0.000 0.298 251 T C 0.077 174.830 174.700 0.089 0.000 0.966 251 T CA -0.321 61.864 62.100 0.141 0.000 1.141 251 T CB 0.351 69.314 68.868 0.158 0.000 0.905 251 T HN 0.442 nan 8.240 nan 0.000 0.535 252 V N 0.617 120.590 119.914 0.097 0.000 3.130 252 V HA 1.005 5.132 4.120 0.011 0.000 0.310 252 V C 0.787 176.986 176.094 0.175 0.000 1.158 252 V CA -0.262 62.103 62.300 0.107 0.000 1.029 252 V CB 1.039 32.904 31.823 0.069 0.000 1.057 252 V HN 1.080 nan 8.190 nan 0.000 0.436 253 G N 1.548 110.419 108.800 0.119 0.000 2.614 253 G HA2 -0.404 3.563 3.960 0.011 0.000 0.303 253 G HA3 -0.404 3.563 3.960 0.011 0.000 0.303 253 G C 0.519 175.451 174.900 0.054 0.000 1.270 253 G CA 1.279 46.434 45.100 0.092 0.000 0.988 253 G HN 1.410 nan 8.290 nan 0.000 0.551 254 D N -0.156 120.216 120.400 -0.047 0.000 2.351 254 D HA 0.109 4.756 4.640 0.011 0.000 0.216 254 D C 2.188 178.349 176.300 -0.232 0.000 0.968 254 D CA 1.237 55.137 54.000 -0.166 0.000 0.899 254 D CB -0.183 40.447 40.800 -0.282 0.000 0.907 254 D HN 0.337 nan 8.370 nan 0.000 0.514 255 F N -0.137 119.798 119.950 -0.025 0.000 2.512 255 F HA 0.198 4.734 4.527 0.016 0.000 0.296 255 F C 2.324 178.115 175.800 -0.016 0.000 1.110 255 F CA 0.414 58.396 58.000 -0.030 0.000 1.446 255 F CB 0.156 39.128 39.000 -0.047 0.000 1.092 255 F HN -0.129 nan 8.300 nan 0.000 0.554 256 K N -0.119 120.373 120.400 0.153 0.000 2.276 256 K HA 0.182 4.509 4.320 0.011 0.000 0.198 256 K C 1.990 178.622 176.600 0.053 0.000 1.052 256 K CA 0.768 57.114 56.287 0.099 0.000 0.984 256 K CB 0.093 32.648 32.500 0.091 0.000 0.836 256 K HN 0.137 nan 8.250 nan 0.000 0.490 257 A N 1.372 124.211 122.820 0.032 0.000 1.878 257 A HA 0.057 4.384 4.320 0.011 0.000 0.215 257 A C 0.609 178.190 177.584 -0.004 0.000 1.310 257 A CA 0.735 52.779 52.037 0.012 0.000 0.612 257 A CB -0.320 18.685 19.000 0.008 0.000 0.989 257 A HN 0.305 nan 8.150 nan 0.000 0.472 258 N N 0.811 119.493 118.700 -0.031 0.000 3.301 258 N HA 0.169 4.916 4.740 0.011 0.000 0.289 258 N C -0.680 174.794 175.510 -0.059 0.000 1.343 258 N CA -0.168 52.856 53.050 -0.042 0.000 1.136 258 N CB 0.620 39.076 38.487 -0.052 0.000 1.402 258 N HN 0.341 nan 8.380 nan 0.000 0.516 259 K N 1.749 122.135 120.400 -0.023 0.000 2.436 259 K HA 0.097 4.424 4.320 0.011 0.000 0.275 259 K C -0.157 176.434 176.600 -0.014 0.000 0.999 259 K CA 0.143 56.427 56.287 -0.004 0.000 0.980 259 K CB 0.757 33.279 32.500 0.037 0.000 0.919 259 K HN 0.283 nan 8.250 nan 0.000 0.484 260 R N 3.972 124.464 120.500 -0.012 0.000 2.604 260 R HA 0.197 4.544 4.340 0.011 0.000 0.287 260 R C -1.893 174.411 176.300 0.007 0.000 0.970 260 R CA -2.144 53.948 56.100 -0.013 0.000 0.946 260 R CB 1.074 31.356 30.300 -0.029 0.000 1.127 260 R HN 0.483 nan 8.270 nan 0.000 0.473 261 P HA -0.212 nan 4.420 nan 0.000 0.216 261 P C 0.996 178.302 177.300 0.010 0.000 1.157 261 P CA 1.641 64.745 63.100 0.006 0.000 0.880 261 P CB 0.137 31.838 31.700 0.002 0.000 0.791 262 T N -4.979 109.580 114.554 0.008 0.000 3.148 262 T HA 0.024 4.381 4.350 0.011 0.000 0.253 262 T C 0.412 175.122 174.700 0.017 0.000 1.134 262 T CA -0.034 62.072 62.100 0.009 0.000 1.051 262 T CB -0.805 68.065 68.868 0.004 0.000 0.959 262 T HN -0.054 nan 8.240 nan 0.000 0.525 263 D N 1.844 122.266 120.400 0.037 0.000 2.417 263 D HA 0.248 4.895 4.640 0.011 0.000 0.250 263 D C -0.228 176.095 176.300 0.038 0.000 1.166 263 D CA 0.070 54.119 54.000 0.082 0.000 0.881 263 D CB 0.721 41.616 40.800 0.158 0.000 1.164 263 D HN 0.368 nan 8.370 nan 0.000 0.467 264 L N 3.685 124.915 121.223 0.010 0.000 2.272 264 L HA 0.439 4.786 4.340 0.011 0.000 0.289 264 L C 0.065 176.849 176.870 -0.142 0.000 1.032 264 L CA -0.537 54.274 54.840 -0.049 0.000 0.810 264 L CB 1.032 43.069 42.059 -0.037 0.000 1.205 264 L HN 0.180 nan 8.230 nan 0.000 0.422 265 I N 4.455 124.912 120.570 -0.189 0.000 2.410 265 I HA 0.329 4.506 4.170 0.011 0.000 0.286 265 I C -0.669 175.216 176.117 -0.387 0.000 1.009 265 I CA -0.666 60.426 61.300 -0.347 0.000 1.111 265 I CB 2.089 39.886 38.000 -0.340 0.000 1.262 265 I HN 0.204 nan 8.210 nan 0.000 0.443 266 V N 5.484 125.150 119.914 -0.413 0.000 2.357 266 V HA 0.269 4.396 4.120 0.011 0.000 0.284 266 V C -0.103 175.792 176.094 -0.332 0.000 1.018 266 V CA -0.709 61.403 62.300 -0.314 0.000 0.841 266 V CB 1.131 32.830 31.823 -0.207 0.000 0.991 266 V HN 0.540 nan 8.190 nan 0.000 0.437 267 H N 5.105 124.089 119.070 -0.143 0.000 2.882 267 H HA 0.494 5.065 4.556 0.026 0.000 0.258 267 H C -0.016 175.228 175.328 -0.141 0.000 1.579 267 H CA 0.252 56.203 56.048 -0.161 0.000 1.340 267 H CB 0.511 30.203 29.762 -0.115 0.000 1.645 267 H HN 0.685 nan 8.280 nan 0.000 0.541 268 Q N 1.528 121.279 119.800 -0.081 0.000 2.511 268 Q HA 0.260 4.607 4.340 0.011 0.000 0.289 268 Q C -1.127 174.787 176.000 -0.143 0.000 1.021 268 Q CA -0.953 54.829 55.803 -0.035 0.000 0.785 268 Q CB 2.141 30.929 28.738 0.083 0.000 1.472 268 Q HN 0.383 nan 8.270 nan 0.000 0.411 269 Y N 0.670 120.976 120.300 0.010 0.000 2.359 269 Y HA -0.002 4.538 4.550 -0.017 0.000 0.330 269 Y C 1.677 177.582 175.900 0.008 0.000 1.143 269 Y CA 0.785 58.877 58.100 -0.013 0.000 1.318 269 Y CB 1.302 39.768 38.460 0.011 0.000 1.234 269 Y HN 0.793 nan 8.280 nan 0.000 0.522 270 S N 0.098 115.813 115.700 0.025 0.000 2.392 270 S HA -0.265 4.212 4.470 0.011 0.000 0.232 270 S C 1.349 176.082 174.600 0.222 0.000 1.041 270 S CA 1.875 60.043 58.200 -0.053 0.000 1.026 270 S CB -0.167 62.751 63.200 -0.469 0.000 0.845 270 S HN 0.753 nan 8.310 nan 0.000 0.465 271 D N 1.413 121.946 120.400 0.223 0.000 2.097 271 D HA -0.084 4.563 4.640 0.011 0.000 0.195 271 D C 2.046 178.493 176.300 0.245 0.000 0.989 271 D CA 1.448 55.604 54.000 0.260 0.000 0.827 271 D CB -0.460 40.459 40.800 0.199 0.000 0.966 271 D HN 0.717 nan 8.370 nan 0.000 0.456 272 E N -0.576 119.761 120.200 0.229 0.000 2.106 272 E HA -0.172 4.184 4.350 0.011 0.000 0.192 272 E C 2.020 178.741 176.600 0.203 0.000 0.984 272 E CA 0.383 56.899 56.400 0.192 0.000 0.806 272 E CB -0.162 29.652 29.700 0.191 0.000 0.750 272 E HN 0.166 nan 8.360 nan 0.000 0.458 273 F N 1.322 121.333 119.950 0.102 0.000 2.095 273 F HA -0.177 4.355 4.527 0.009 0.000 0.298 273 F C 2.015 177.880 175.800 0.108 0.000 1.104 273 F CA 1.816 59.866 58.000 0.084 0.000 1.232 273 F CB -0.689 38.343 39.000 0.054 0.000 0.987 273 F HN 0.078 nan 8.300 nan 0.000 0.475 274 A N -0.168 122.697 122.820 0.075 0.000 1.873 274 A HA -0.200 4.127 4.320 0.011 0.000 0.215 274 A C 2.237 179.700 177.584 -0.201 0.000 1.186 274 A CA 1.619 53.604 52.037 -0.088 0.000 0.616 274 A CB -1.111 17.991 19.000 0.171 0.000 0.823 274 A HN 0.552 nan 8.150 nan 0.000 0.442 275 E N -0.513 119.669 120.200 -0.030 0.000 2.085 275 E HA -0.270 4.086 4.350 0.011 0.000 0.194 275 E C 2.208 178.766 176.600 -0.070 0.000 0.994 275 E CA 1.637 58.034 56.400 -0.004 0.000 0.801 275 E CB -0.105 29.665 29.700 0.117 0.000 0.743 275 E HN 0.764 nan 8.360 nan 0.000 0.453 276 Q N -0.076 119.677 119.800 -0.077 0.000 2.137 276 Q HA -0.041 4.306 4.340 0.011 0.000 0.198 276 Q C 2.351 178.246 176.000 -0.175 0.000 0.960 276 Q CA 0.580 56.330 55.803 -0.089 0.000 0.847 276 Q CB 0.055 28.771 28.738 -0.037 0.000 0.915 276 Q HN 0.351 nan 8.270 nan 0.000 0.448 277 L N 0.295 121.330 121.223 -0.313 0.000 2.083 277 L HA -0.170 4.177 4.340 0.011 0.000 0.209 277 L C 2.130 178.854 176.870 -0.244 0.000 1.083 277 L CA 0.848 55.492 54.840 -0.327 0.000 0.752 277 L CB -0.108 41.663 42.059 -0.480 0.000 0.899 277 L HN 0.128 nan 8.230 nan 0.000 0.433 278 V N -0.166 119.597 119.914 -0.251 0.000 2.392 278 V HA -0.289 3.838 4.120 0.011 0.000 0.249 278 V C 2.420 178.435 176.094 -0.131 0.000 1.059 278 V CA 1.906 64.082 62.300 -0.206 0.000 1.051 278 V CB -0.419 31.155 31.823 -0.415 0.000 0.658 278 V HN 0.456 nan 8.190 nan 0.000 0.455 279 E N 0.423 120.555 120.200 -0.112 0.000 2.028 279 E HA -0.188 4.168 4.350 0.011 0.000 0.191 279 E C 2.209 178.749 176.600 -0.100 0.000 0.988 279 E CA 1.263 57.625 56.400 -0.063 0.000 0.799 279 E CB -0.226 29.452 29.700 -0.037 0.000 0.755 279 E HN 0.489 nan 8.360 nan 0.000 0.447 280 E N -0.100 120.019 120.200 -0.135 0.000 2.338 280 E HA -0.103 4.254 4.350 0.011 0.000 0.197 280 E C 1.932 178.392 176.600 -0.233 0.000 1.007 280 E CA 0.502 56.815 56.400 -0.146 0.000 0.849 280 E CB -0.042 29.583 29.700 -0.126 0.000 0.774 280 E HN 0.370 nan 8.360 nan 0.000 0.506 281 L N -0.538 120.460 121.223 -0.376 0.000 2.558 281 L HA 0.113 4.460 4.340 0.011 0.000 0.225 281 L C 1.179 177.678 176.870 -0.619 0.000 1.128 281 L CA 0.395 54.809 54.840 -0.709 0.000 0.868 281 L CB -0.065 41.212 42.059 -1.303 0.000 1.006 281 L HN 0.165 nan 8.230 nan 0.000 0.454 282 G N -0.828 107.819 108.800 -0.256 0.000 2.221 282 G HA2 -0.249 3.718 3.960 0.011 0.000 0.265 282 G HA3 -0.249 3.718 3.960 0.011 0.000 0.265 282 G C -0.104 174.937 174.900 0.236 0.000 1.041 282 G CA -0.047 45.041 45.100 -0.020 0.000 0.807 282 G HN 0.383 nan 8.290 nan 0.000 0.502 283 W N 0.009 121.309 121.300 -0.000 0.000 2.693 283 W HA 0.395 5.063 4.660 0.013 0.000 0.415 283 W C 1.440 178.005 176.519 0.076 0.000 0.932 283 W CA -0.530 56.829 57.345 0.025 0.000 2.200 283 W CB -0.375 29.090 29.460 0.009 0.000 1.188 283 W HN 0.409 nan 8.180 nan 0.000 0.665 284 Q N 1.064 121.019 119.800 0.260 0.000 2.152 284 Q HA -0.256 4.091 4.340 0.011 0.000 0.206 284 Q C 2.156 178.291 176.000 0.225 0.000 0.985 284 Q CA 2.451 58.391 55.803 0.228 0.000 0.863 284 Q CB -0.305 28.521 28.738 0.147 0.000 0.904 284 Q HN 0.284 nan 8.270 nan 0.000 0.422 285 E N 1.355 121.658 120.200 0.171 0.000 2.001 285 E HA -0.218 4.139 4.350 0.011 0.000 0.195 285 E C 1.469 178.126 176.600 0.094 0.000 1.002 285 E CA 1.763 58.228 56.400 0.108 0.000 0.819 285 E CB -0.805 28.939 29.700 0.073 0.000 0.769 285 E HN 0.384 nan 8.360 nan 0.000 0.454 286 D N 0.863 121.315 120.400 0.086 0.000 2.133 286 D HA -0.175 4.472 4.640 0.011 0.000 0.195 286 D C 1.752 178.112 176.300 0.100 0.000 0.997 286 D CA 1.292 55.319 54.000 0.045 0.000 0.840 286 D CB -0.553 40.233 40.800 -0.024 0.000 0.947 286 D HN 0.137 nan 8.370 nan 0.000 0.452 287 F N 1.771 121.747 119.950 0.044 0.000 2.069 287 F HA -0.187 4.346 4.527 0.011 0.000 0.298 287 F C 2.133 177.935 175.800 0.004 0.000 1.113 287 F CA 1.386 59.420 58.000 0.056 0.000 1.214 287 F CB -0.144 38.930 39.000 0.122 0.000 0.978 287 F HN -0.179 nan 8.300 nan 0.000 0.474 288 E N 0.579 120.749 120.200 -0.049 0.000 2.153 288 E HA -0.203 4.153 4.350 0.011 0.000 0.194 288 E C 2.183 178.668 176.600 -0.192 0.000 0.988 288 E CA 1.145 57.445 56.400 -0.168 0.000 0.811 288 E CB -0.345 29.344 29.700 -0.018 0.000 0.746 288 E HN 0.529 nan 8.360 nan 0.000 0.466 289 K N 0.332 120.659 120.400 -0.123 0.000 2.057 289 K HA -0.042 4.285 4.320 0.011 0.000 0.206 289 K C 2.346 178.834 176.600 -0.186 0.000 1.050 289 K CA 0.828 57.043 56.287 -0.119 0.000 0.935 289 K CB -0.139 32.319 32.500 -0.069 0.000 0.715 289 K HN 0.117 nan 8.250 nan 0.000 0.439 290 I N 1.380 121.813 120.570 -0.228 0.000 2.226 290 I HA -0.292 3.885 4.170 0.011 0.000 0.245 290 I C 2.245 178.041 176.117 -0.535 0.000 1.100 290 I CA 1.157 62.276 61.300 -0.301 0.000 1.374 290 I CB -0.273 37.591 38.000 -0.227 0.000 1.057 290 I HN 0.139 nan 8.210 nan 0.000 0.413 291 L N 0.013 120.846 121.223 -0.649 0.000 2.079 291 L HA -0.234 4.113 4.340 0.011 0.000 0.210 291 L C 2.575 179.187 176.870 -0.431 0.000 1.081 291 L CA 1.563 55.983 54.840 -0.700 0.000 0.752 291 L CB -0.906 40.802 42.059 -0.584 0.000 0.896 291 L HN 0.301 nan 8.230 nan 0.000 0.433 292 T N -0.356 114.020 114.554 -0.297 0.000 2.698 292 T HA -0.081 4.276 4.350 0.011 0.000 0.260 292 T C 2.015 176.615 174.700 -0.166 0.000 1.044 292 T CA 1.099 63.088 62.100 -0.185 0.000 1.149 292 T CB -0.267 68.522 68.868 -0.131 0.000 0.864 292 T HN 0.422 nan 8.240 nan 0.000 0.419 293 A N 1.706 124.426 122.820 -0.168 0.000 1.859 293 A HA -0.179 4.147 4.320 0.011 0.000 0.218 293 A C 1.483 178.996 177.584 -0.119 0.000 1.242 293 A CA 1.548 53.511 52.037 -0.124 0.000 0.661 293 A CB -0.735 18.194 19.000 -0.118 0.000 0.842 293 A HN 0.586 nan 8.150 nan 0.000 0.455 294 Q N 0.000 119.696 119.800 -0.173 0.000 2.315 294 Q HA 0.000 4.347 4.340 0.011 0.000 0.214 294 Q CA 0.000 55.745 55.803 -0.096 0.000 1.022 294 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 294 Q HN 0.000 nan 8.270 nan 0.000 0.481