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_N 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 0.000 174.557 174.900 -0.572 0.000 0.946 -1 G CA 0.000 44.845 45.100 -0.425 0.000 0.502 0 H N -0.413 118.665 119.070 0.013 0.000 2.797 0 H HA 0.536 5.092 4.556 0.000 0.000 0.372 0 H C 0.134 175.495 175.328 0.055 0.000 1.168 0 H CA -0.606 55.456 56.048 0.023 0.000 1.163 0 H CB 1.615 31.393 29.762 0.027 0.000 1.778 0 H HN 0.416 nan 8.280 nan 0.000 0.551 1 M N 1.288 121.027 119.600 0.232 0.000 2.249 1 M HA 0.076 4.556 4.480 0.000 0.000 0.340 1 M C 0.855 177.259 176.300 0.172 0.000 1.166 1 M CA 0.533 55.955 55.300 0.203 0.000 1.115 1 M CB 0.469 33.217 32.600 0.247 0.000 1.606 1 M HN 0.193 nan 8.290 nan 0.000 0.448 2 R N 1.873 122.449 120.500 0.128 0.000 2.449 2 R HA 0.137 4.477 4.340 0.000 0.000 0.296 2 R C 0.035 176.376 176.300 0.069 0.000 1.047 2 R CA 0.351 56.501 56.100 0.084 0.000 1.018 2 R CB 0.308 30.638 30.300 0.049 0.000 0.962 2 R HN 0.765 nan 8.270 nan 0.000 0.428 3 T N -0.819 113.764 114.554 0.048 0.000 2.865 3 T HA 0.173 4.524 4.350 0.000 0.000 0.294 3 T C 0.421 175.125 174.700 0.006 0.000 1.119 3 T CA -1.102 61.004 62.100 0.009 0.000 1.007 3 T CB 1.414 70.267 68.868 -0.026 0.000 1.225 3 T HN 0.583 nan 8.240 nan 0.000 0.515 4 N N 0.530 119.221 118.700 -0.014 0.000 2.346 4 N HA 0.029 4.769 4.740 0.000 0.000 0.225 4 N C 1.070 176.589 175.510 0.016 0.000 1.144 4 N CA -0.378 52.673 53.050 0.002 0.000 0.837 4 N CB 0.046 38.528 38.487 -0.008 0.000 1.069 4 N HN 0.884 nan 8.380 nan 0.000 0.487 5 K N 0.717 121.127 120.400 0.016 0.000 2.113 5 K HA -0.181 4.139 4.320 0.000 0.000 0.208 5 K C 0.328 177.036 176.600 0.180 0.000 1.047 5 K CA 1.650 57.969 56.287 0.053 0.000 0.928 5 K CB 0.011 32.539 32.500 0.047 0.000 0.716 5 K HN -0.038 nan 8.250 nan 0.000 0.446 6 D N 0.398 120.880 120.400 0.136 0.000 2.269 6 D HA -0.069 4.571 4.640 0.000 0.000 0.208 6 D C 1.337 177.703 176.300 0.111 0.000 0.963 6 D CA 0.855 54.934 54.000 0.131 0.000 0.864 6 D CB 0.077 40.928 40.800 0.086 0.000 0.936 6 D HN 0.328 nan 8.370 nan 0.000 0.505 7 R N -0.166 120.388 120.500 0.091 0.000 2.317 7 R HA 0.223 4.563 4.340 0.000 0.000 0.208 7 R C 0.428 176.784 176.300 0.094 0.000 0.914 7 R CA -0.136 56.009 56.100 0.074 0.000 1.060 7 R CB 0.366 30.694 30.300 0.046 0.000 1.015 7 R HN 0.099 nan 8.270 nan 0.000 0.498 8 L N 1.310 122.624 121.223 0.152 0.000 2.397 8 L HA 0.170 4.510 4.340 0.000 0.000 0.271 8 L C 0.152 177.162 176.870 0.235 0.000 1.148 8 L CA -0.467 54.487 54.840 0.191 0.000 0.825 8 L CB 1.067 43.258 42.059 0.220 0.000 1.117 8 L HN -0.178 nan 8.230 nan 0.000 0.456 9 V N 3.472 123.495 119.914 0.182 0.000 2.465 9 V HA 0.286 4.407 4.120 0.000 0.000 0.279 9 V C 0.301 176.509 176.094 0.190 0.000 1.045 9 V CA -0.477 61.904 62.300 0.135 0.000 0.938 9 V CB 1.304 33.178 31.823 0.083 0.000 0.986 9 V HN 0.699 nan 8.190 nan 0.000 0.467 10 R N 5.192 125.738 120.500 0.077 0.000 2.295 10 R HA 0.753 5.093 4.340 0.000 0.000 0.324 10 R C -1.245 175.061 176.300 0.010 0.000 0.968 10 R CA -0.396 55.711 56.100 0.012 0.000 0.837 10 R CB 1.085 31.215 30.300 -0.284 0.000 1.133 10 R HN 0.787 nan 8.270 nan 0.000 0.450 11 I N 2.736 123.333 120.570 0.045 0.000 2.894 11 I HA 0.272 4.442 4.170 0.000 0.000 0.302 11 I C -0.703 175.433 176.117 0.033 0.000 1.188 11 I CA -0.758 60.560 61.300 0.032 0.000 1.014 11 I CB 2.561 40.586 38.000 0.042 0.000 1.242 11 I HN 0.880 nan 8.210 nan 0.000 0.430 12 S N 5.708 121.420 115.700 0.019 0.000 2.488 12 S HA 0.474 4.944 4.470 0.000 0.000 0.278 12 S C -0.685 173.931 174.600 0.026 0.000 1.259 12 S CA -0.512 57.700 58.200 0.019 0.000 1.061 12 S CB 0.836 64.042 63.200 0.010 0.000 0.910 12 S HN 0.358 nan 8.310 nan 0.000 0.491 13 V N 4.894 124.828 119.914 0.032 0.000 2.407 13 V HA 0.496 4.616 4.120 0.000 0.000 0.291 13 V C 0.112 176.224 176.094 0.031 0.000 1.018 13 V CA -0.703 61.618 62.300 0.034 0.000 0.842 13 V CB 1.507 33.357 31.823 0.045 0.000 0.996 13 V HN 0.967 nan 8.190 nan 0.000 0.426 14 V N 2.800 122.729 119.914 0.025 0.000 2.732 14 V HA 1.128 5.248 4.120 0.000 0.000 0.310 14 V C 0.319 176.426 176.094 0.023 0.000 1.053 14 V CA 0.110 62.423 62.300 0.022 0.000 0.957 14 V CB 1.392 33.224 31.823 0.015 0.000 1.018 14 V HN 0.971 nan 8.190 nan 0.000 0.452 15 G N 2.365 111.177 108.800 0.020 0.000 2.650 15 G HA2 0.716 4.676 3.960 0.000 0.000 0.310 15 G HA3 0.716 4.676 3.960 0.000 0.000 0.310 15 G C -1.371 173.532 174.900 0.005 0.000 1.270 15 G CA -0.192 44.916 45.100 0.015 0.000 0.810 15 G HN 1.200 nan 8.290 nan 0.000 0.493 16 E N -1.140 119.056 120.200 -0.007 0.000 2.408 16 E HA 0.577 4.927 4.350 0.000 0.000 0.275 16 E C -0.980 175.596 176.600 -0.040 0.000 0.935 16 E CA -1.022 55.367 56.400 -0.019 0.000 0.775 16 E CB 2.279 31.967 29.700 -0.019 0.000 1.277 16 E HN 0.405 nan 8.360 nan 0.000 0.455 17 I N 1.765 122.307 120.570 -0.046 0.000 2.662 17 I HA 0.120 4.290 4.170 0.000 0.000 0.285 17 I C 0.462 176.522 176.117 -0.096 0.000 1.161 17 I CA 0.032 61.289 61.300 -0.071 0.000 1.415 17 I CB 0.526 38.485 38.000 -0.069 0.000 1.385 17 I HN 0.618 nan 8.210 nan 0.000 0.552 18 A N 9.978 132.701 122.820 -0.162 0.000 2.371 18 A HA 0.545 4.865 4.320 0.000 0.000 0.257 18 A C -2.175 175.336 177.584 -0.121 0.000 1.089 18 A CA -1.253 50.672 52.037 -0.187 0.000 0.794 18 A CB -0.064 18.656 19.000 -0.467 0.000 1.029 18 A HN 0.475 nan 8.150 nan 0.000 0.488 19 P HA 0.319 nan 4.420 nan 0.000 0.276 19 P C -0.215 177.076 177.300 -0.016 0.000 1.261 19 P CA -0.140 62.940 63.100 -0.032 0.000 0.800 19 P CB 0.667 32.360 31.700 -0.011 0.000 1.066 20 A N 1.898 124.713 122.820 -0.009 0.000 2.520 20 A HA 0.147 4.467 4.320 0.000 0.000 0.245 20 A C 0.298 177.893 177.584 0.018 0.000 1.072 20 A CA 0.430 52.471 52.037 0.007 0.000 0.761 20 A CB -0.587 18.415 19.000 0.003 0.000 1.004 20 A HN 0.430 nan 8.150 nan 0.000 0.499 21 K N 1.586 122.004 120.400 0.031 0.000 2.316 21 K HA 0.728 5.048 4.320 0.000 0.000 0.251 21 K C -1.099 175.496 176.600 -0.008 0.000 0.934 21 K CA -0.218 56.079 56.287 0.016 0.000 0.802 21 K CB 2.071 34.591 32.500 0.033 0.000 1.171 21 K HN 0.801 nan 8.250 nan 0.000 0.426 22 M N 1.997 121.585 119.600 -0.019 0.000 2.322 22 M HA 0.334 4.815 4.480 0.000 0.000 0.285 22 M C 0.169 176.450 176.300 -0.031 0.000 1.119 22 M CA -0.542 54.740 55.300 -0.029 0.000 0.953 22 M CB 2.450 35.033 32.600 -0.028 0.000 1.701 22 M HN 0.440 nan 8.290 nan 0.000 0.479 23 R N 0.278 120.757 120.500 -0.035 0.000 2.276 23 R HA 0.221 4.562 4.340 0.000 0.000 0.196 23 R C 0.350 176.640 176.300 -0.017 0.000 0.961 23 R CA 0.262 56.346 56.100 -0.027 0.000 1.024 23 R CB 0.615 30.896 30.300 -0.032 0.000 0.940 23 R HN 0.626 nan 8.270 nan 0.000 0.480 24 S N -1.135 114.554 115.700 -0.019 0.000 2.565 24 S HA 0.280 4.750 4.470 0.000 0.000 0.269 24 S C -2.311 172.250 174.600 -0.065 0.000 1.153 24 S CA -1.435 56.754 58.200 -0.019 0.000 0.835 24 S CB 1.755 64.978 63.200 0.040 0.000 1.122 24 S HN -0.174 nan 8.310 nan 0.000 0.462 25 P HA 0.064 nan 4.420 nan 0.000 0.221 25 P C -0.321 176.821 177.300 -0.263 0.000 1.150 25 P CA 0.949 63.885 63.100 -0.273 0.000 0.800 25 P CB -0.167 31.262 31.700 -0.452 0.000 0.787 26 Y N -0.098 120.207 120.300 0.008 0.000 2.334 26 Y HA 0.376 4.926 4.550 0.000 0.000 0.328 26 Y C 0.980 176.886 175.900 0.009 0.000 1.130 26 Y CA -0.675 57.431 58.100 0.011 0.000 1.163 26 Y CB 0.961 39.428 38.460 0.011 0.000 1.207 26 Y HN -0.254 nan 8.280 nan 0.000 0.471 27 S N 1.838 117.657 115.700 0.200 0.000 2.454 27 S HA 0.535 5.006 4.470 0.000 0.000 0.306 27 S C -0.792 173.869 174.600 0.101 0.000 1.100 27 S CA -0.827 57.444 58.200 0.117 0.000 1.087 27 S CB 1.074 64.328 63.200 0.091 0.000 1.019 27 S HN 0.343 nan 8.310 nan 0.000 0.480 28 V N 4.007 123.963 119.914 0.070 0.000 2.432 28 V HA 0.375 4.495 4.120 0.000 0.000 0.275 28 V C 0.976 177.098 176.094 0.048 0.000 1.043 28 V CA -0.660 61.667 62.300 0.045 0.000 0.925 28 V CB 0.983 32.827 31.823 0.035 0.000 0.985 28 V HN 1.018 nan 8.190 nan 0.000 0.466 29 T N 0.660 115.239 114.554 0.040 0.000 2.847 29 T HA 0.165 4.515 4.350 0.000 0.000 0.279 29 T C 1.468 176.196 174.700 0.047 0.000 0.984 29 T CA 0.208 62.336 62.100 0.047 0.000 0.988 29 T CB 1.190 70.083 68.868 0.041 0.000 1.040 29 T HN 0.829 nan 8.240 nan 0.000 0.528 30 T N -1.635 112.951 114.554 0.054 0.000 2.929 30 T HA -0.059 4.291 4.350 0.000 0.000 0.271 30 T C 1.241 175.963 174.700 0.037 0.000 1.085 30 T CA 1.037 63.169 62.100 0.053 0.000 1.125 30 T CB -0.502 68.401 68.868 0.058 0.000 0.874 30 T HN 0.645 nan 8.240 nan 0.000 0.494 31 E N 1.163 121.381 120.200 0.030 0.000 2.502 31 E HA 0.356 4.707 4.350 0.000 0.000 0.194 31 E C 1.464 178.071 176.600 0.012 0.000 1.062 31 E CA 0.476 56.888 56.400 0.019 0.000 0.867 31 E CB -0.505 29.205 29.700 0.017 0.000 0.888 31 E HN 0.672 nan 8.360 nan 0.000 0.510 32 G N 1.176 109.984 108.800 0.013 0.000 2.182 32 G HA2 -0.277 3.684 3.960 0.000 0.000 0.248 32 G HA3 -0.277 3.684 3.960 0.000 0.000 0.248 32 G C 0.417 175.308 174.900 -0.016 0.000 1.042 32 G CA 0.584 45.685 45.100 0.001 0.000 0.775 32 G HN 0.392 nan 8.290 nan 0.000 0.501 33 T N -3.032 111.514 114.554 -0.013 0.000 2.949 33 T HA 0.859 5.210 4.350 0.000 0.000 0.287 33 T C 0.226 174.903 174.700 -0.039 0.000 1.034 33 T CA -0.277 61.804 62.100 -0.032 0.000 1.018 33 T CB 2.622 71.483 68.868 -0.013 0.000 1.135 33 T HN 1.630 nan 8.240 nan 0.000 0.532 34 V N -1.086 118.780 119.914 -0.079 0.000 2.715 34 V HA 0.872 4.992 4.120 0.000 0.000 0.310 34 V C -0.606 175.517 176.094 0.049 0.000 1.054 34 V CA -1.261 60.997 62.300 -0.071 0.000 0.928 34 V CB 1.402 32.985 31.823 -0.400 0.000 1.007 34 V HN 1.058 nan 8.190 nan 0.000 0.437 35 R N 1.855 122.451 120.500 0.159 0.000 2.725 35 R HA 0.738 5.079 4.340 0.000 0.000 0.277 35 R C -1.725 174.705 176.300 0.218 0.000 0.987 35 R CA -0.821 55.380 56.100 0.169 0.000 0.901 35 R CB 2.767 33.132 30.300 0.108 0.000 1.207 35 R HN 0.661 nan 8.270 nan 0.000 0.463 36 V N 5.269 125.282 119.914 0.164 0.000 2.304 36 V HA 0.417 4.538 4.120 0.000 0.000 0.269 36 V C 0.041 176.171 176.094 0.059 0.000 1.036 36 V CA -0.278 62.069 62.300 0.079 0.000 0.840 36 V CB 0.327 32.160 31.823 0.017 0.000 1.036 36 V HN 0.557 nan 8.190 nan 0.000 0.466 37 I N 2.855 123.458 120.570 0.055 0.000 2.994 37 I HA 0.742 4.912 4.170 0.000 0.000 0.306 37 I C -2.883 173.259 176.117 0.042 0.000 1.195 37 I CA -2.800 58.533 61.300 0.056 0.000 1.001 37 I CB 2.375 40.421 38.000 0.076 0.000 1.244 37 I HN 0.261 nan 8.210 nan 0.000 0.437 38 P HA 0.286 nan 4.420 nan 0.000 0.269 38 P C -0.285 177.033 177.300 0.030 0.000 1.215 38 P CA -0.174 62.944 63.100 0.029 0.000 0.780 38 P CB 1.132 32.848 31.700 0.028 0.000 0.898 39 V N 0.416 120.342 119.914 0.019 0.000 6.943 39 V HA 0.365 4.485 4.120 0.000 0.000 0.278 39 V C 0.281 176.385 176.094 0.018 0.000 1.688 39 V CA -0.484 61.831 62.300 0.024 0.000 0.601 39 V CB -0.545 31.282 31.823 0.007 0.000 1.621 39 V HN 0.351 nan 8.190 nan 0.000 0.359 40 L N -0.155 121.079 121.223 0.019 0.000 2.397 40 L HA 1.067 5.407 4.340 0.000 0.000 0.266 40 L C 0.394 177.317 176.870 0.090 0.000 1.040 40 L CA 0.236 55.110 54.840 0.056 0.000 0.800 40 L CB 0.130 42.226 42.059 0.062 0.000 1.324 40 L HN 1.212 nan 8.230 nan 0.000 0.469 41 G N -1.977 106.918 108.800 0.158 0.000 2.698 41 G HA2 0.443 4.403 3.960 0.000 0.000 0.225 41 G HA3 0.443 4.403 3.960 0.000 0.000 0.225 41 G C 0.152 175.032 174.900 -0.033 0.000 1.345 41 G CA -0.314 44.838 45.100 0.088 0.000 0.871 41 G HN 2.618 nan 8.290 nan 0.000 0.540 42 G N -1.777 106.970 108.800 -0.088 0.000 2.782 42 G HA2 0.196 4.156 3.960 0.000 0.000 0.228 42 G HA3 0.196 4.156 3.960 0.000 0.000 0.228 42 G C -0.077 174.728 174.900 -0.158 0.000 1.372 42 G CA 0.107 45.143 45.100 -0.108 0.000 0.862 42 G HN 1.755 nan 8.290 nan 0.000 0.547 43 I N 1.225 121.655 120.570 -0.234 0.000 2.301 43 I HA 0.317 4.488 4.170 0.000 0.000 0.292 43 I C 0.733 176.517 176.117 -0.556 0.000 1.046 43 I CA -0.182 60.874 61.300 -0.407 0.000 1.282 43 I CB 1.245 38.922 38.000 -0.537 0.000 1.409 43 I HN 0.422 nan 8.210 nan 0.000 0.484 44 T N 6.203 120.529 114.554 -0.380 0.000 2.727 44 T HA 0.178 4.528 4.350 0.000 0.000 0.298 44 T C 0.755 175.271 174.700 -0.306 0.000 0.942 44 T CA -0.089 61.832 62.100 -0.297 0.000 0.997 44 T CB 0.317 69.065 68.868 -0.200 0.000 0.917 44 T HN 0.326 nan 8.240 nan 0.000 0.487 45 Y N 2.210 122.476 120.300 -0.057 0.000 2.395 45 Y HA 0.010 4.560 4.550 0.000 0.000 0.293 45 Y C 2.162 178.041 175.900 -0.034 0.000 1.123 45 Y CA 0.440 58.518 58.100 -0.036 0.000 1.227 45 Y CB 0.144 38.591 38.460 -0.022 0.000 1.012 45 Y HN 0.605 nan 8.280 nan 0.000 0.552 46 N N -1.125 117.603 118.700 0.046 0.000 2.241 46 N HA 0.120 4.861 4.740 0.000 0.000 0.238 46 N C -1.109 174.310 175.510 -0.152 0.000 1.244 46 N CA 0.188 53.252 53.050 0.023 0.000 0.880 46 N CB 0.065 38.606 38.487 0.091 0.000 1.179 46 N HN -0.032 nan 8.380 nan 0.000 0.513 47 V N 1.460 121.207 119.914 -0.279 0.000 2.483 47 V HA 0.480 4.600 4.120 0.000 0.000 0.297 47 V C -0.345 175.657 176.094 -0.154 0.000 1.027 47 V CA -0.745 61.301 62.300 -0.423 0.000 0.855 47 V CB 1.659 33.022 31.823 -0.767 0.000 0.995 47 V HN 0.387 nan 8.190 nan 0.000 0.424 48 K N 2.851 123.237 120.400 -0.023 0.000 2.509 48 K HA 0.778 5.098 4.320 0.000 0.000 0.266 48 K C -0.993 175.648 176.600 0.068 0.000 0.987 48 K CA -0.913 55.410 56.287 0.060 0.000 0.868 48 K CB 2.325 34.906 32.500 0.135 0.000 1.421 48 K HN 0.295 nan 8.250 nan 0.000 0.444 49 V N 1.355 121.313 119.914 0.074 0.000 2.694 49 V HA 0.261 4.381 4.120 0.000 0.000 0.306 49 V C 1.100 177.194 176.094 -0.000 0.000 1.054 49 V CA 2.505 64.814 62.300 0.016 0.000 1.161 49 V CB -0.040 31.766 31.823 -0.027 0.000 0.916 49 V HN 1.127 nan 8.190 nan 0.000 0.490 50 G N 4.430 113.232 108.800 0.003 0.000 2.254 50 G HA2 -0.189 3.771 3.960 0.000 0.000 0.225 50 G HA3 -0.189 3.771 3.960 0.000 0.000 0.225 50 G C 0.032 174.966 174.900 0.057 0.000 1.003 50 G CA 0.175 45.277 45.100 0.003 0.000 0.622 50 G HN 0.753 nan 8.290 nan 0.000 0.507 51 D N 0.780 121.247 120.400 0.111 0.000 2.360 51 D HA 0.488 5.128 4.640 0.000 0.000 0.242 51 D C 0.771 177.194 176.300 0.204 0.000 1.184 51 D CA 0.500 54.620 54.000 0.200 0.000 0.930 51 D CB 1.120 42.134 40.800 0.357 0.000 1.161 51 D HN 0.195 nan 8.370 nan 0.000 0.447 52 S N -0.484 115.355 115.700 0.231 0.000 2.560 52 S HA 0.218 4.688 4.470 0.000 0.000 0.284 52 S C 1.065 175.844 174.600 0.298 0.000 1.327 52 S CA -0.174 58.146 58.200 0.201 0.000 1.055 52 S CB 0.745 64.006 63.200 0.102 0.000 0.868 52 S HN 0.426 nan 8.310 nan 0.000 0.506 53 A N 4.565 127.485 122.820 0.165 0.000 2.066 53 A HA 0.174 4.494 4.320 0.000 0.000 0.218 53 A C 0.220 177.743 177.584 -0.101 0.000 1.157 53 A CA 0.849 52.892 52.037 0.009 0.000 0.670 53 A CB -0.276 18.606 19.000 -0.196 0.000 0.804 53 A HN 0.815 nan 8.150 nan 0.000 0.453 54 Y N -2.365 117.999 120.300 0.106 0.000 2.568 54 Y HA 0.500 5.050 4.550 0.000 0.000 0.327 54 Y C 1.509 177.341 175.900 -0.113 0.000 1.163 54 Y CA -0.089 58.029 58.100 0.031 0.000 1.219 54 Y CB 1.223 39.675 38.460 -0.014 0.000 1.308 54 Y HN 0.254 nan 8.280 nan 0.000 0.503 55 G N -0.568 108.279 108.800 0.077 0.000 2.159 55 G HA2 -0.286 3.674 3.960 0.000 0.000 0.256 55 G HA3 -0.286 3.674 3.960 0.000 0.000 0.256 55 G C -0.609 174.133 174.900 -0.264 0.000 0.977 55 G CA -0.337 44.679 45.100 -0.141 0.000 0.652 55 G HN 0.545 nan 8.290 nan 0.000 0.531 56 W N 0.201 121.531 121.300 0.050 0.000 2.365 56 W HA 0.667 5.328 4.660 0.000 0.000 0.316 56 W C 0.645 177.185 176.519 0.036 0.000 1.164 56 W CA -0.473 56.894 57.345 0.036 0.000 1.204 56 W CB 1.361 30.835 29.460 0.023 0.000 1.213 56 W HN 0.438 nan 8.180 nan 0.000 0.539 57 A N 3.357 126.352 122.820 0.292 0.000 2.981 57 A HA 0.594 4.915 4.320 0.000 0.000 0.280 57 A C 0.307 177.994 177.584 0.173 0.000 1.743 57 A CA 0.406 52.552 52.037 0.182 0.000 1.430 57 A CB -0.969 18.114 19.000 0.138 0.000 1.085 57 A HN 0.762 nan 8.150 nan 0.000 0.597 58 G N -0.054 108.844 108.800 0.165 0.000 2.523 58 G HA2 0.478 4.438 3.960 0.000 0.000 0.291 58 G HA3 0.478 4.438 3.960 0.000 0.000 0.291 58 G C -2.070 172.887 174.900 0.096 0.000 1.450 58 G CA -0.466 44.705 45.100 0.118 0.000 0.790 58 G HN 0.412 nan 8.290 nan 0.000 0.496 59 D N -1.829 118.616 120.400 0.075 0.000 2.787 59 D HA 0.531 5.171 4.640 0.000 0.000 0.246 59 D C 0.215 176.578 176.300 0.106 0.000 1.150 59 D CA -0.416 53.629 54.000 0.074 0.000 0.864 59 D CB 0.842 41.709 40.800 0.111 0.000 1.481 59 D HN 0.691 nan 8.370 nan 0.000 0.509 60 H N 0.683 119.707 119.070 -0.077 0.000 2.741 60 H HA -0.148 4.408 4.556 0.000 0.000 0.305 60 H C -0.370 174.840 175.328 -0.196 0.000 1.169 60 H CA 0.605 56.505 56.048 -0.246 0.000 1.144 60 H CB -1.312 28.286 29.762 -0.273 0.000 1.397 60 H HN 0.100 nan 8.280 nan 0.000 0.409 61 V N 0.805 120.713 119.914 -0.011 0.000 2.572 61 V HA 0.006 4.126 4.120 0.000 0.000 0.291 61 V C 0.995 177.063 176.094 -0.044 0.000 1.039 61 V CA 0.367 62.638 62.300 -0.049 0.000 1.055 61 V CB 1.142 32.889 31.823 -0.127 0.000 0.969 61 V HN 0.342 nan 8.190 nan 0.000 0.482 62 E N 6.999 127.182 120.200 -0.029 0.000 2.109 62 E HA 0.308 4.658 4.350 0.000 0.000 0.278 62 E C -2.402 174.173 176.600 -0.043 0.000 0.954 62 E CA -1.869 54.538 56.400 0.011 0.000 0.779 62 E CB 1.319 31.069 29.700 0.082 0.000 1.093 62 E HN 0.514 nan 8.360 nan 0.000 0.401 63 P HA -0.027 nan 4.420 nan 0.000 0.267 63 P C 0.709 177.994 177.300 -0.025 0.000 1.200 63 P CA 0.564 63.630 63.100 -0.055 0.000 0.772 63 P CB 0.829 32.522 31.700 -0.011 0.000 0.855 64 G N 1.668 110.443 108.800 -0.042 0.000 2.528 64 G HA2 -0.209 3.751 3.960 0.000 0.000 0.262 64 G HA3 -0.209 3.751 3.960 0.000 0.000 0.262 64 G C -0.801 174.073 174.900 -0.044 0.000 1.200 64 G CA -0.068 45.021 45.100 -0.018 0.000 0.951 64 G HN 0.567 nan 8.290 nan 0.000 0.566 65 V N 1.196 121.122 119.914 0.021 0.000 2.370 65 V HA 0.572 4.692 4.120 0.000 0.000 0.279 65 V C 0.499 176.594 176.094 0.000 0.000 1.029 65 V CA 0.091 62.403 62.300 0.021 0.000 0.870 65 V CB 1.376 33.312 31.823 0.188 0.000 0.984 65 V HN 0.844 nan 8.190 nan 0.000 0.451 66 S N 4.123 119.783 115.700 -0.068 0.000 2.489 66 S HA 0.529 4.999 4.470 0.000 0.000 0.277 66 S C -0.208 174.274 174.600 -0.197 0.000 1.230 66 S CA -0.459 57.662 58.200 -0.132 0.000 1.053 66 S CB 1.354 64.416 63.200 -0.229 0.000 0.955 66 S HN 0.476 nan 8.310 nan 0.000 0.488 67 V N 5.659 125.491 119.914 -0.137 0.000 2.417 67 V HA 0.514 4.634 4.120 0.000 0.000 0.291 67 V C 0.108 176.146 176.094 -0.093 0.000 1.024 67 V CA -0.659 61.587 62.300 -0.090 0.000 0.861 67 V CB 1.125 32.949 31.823 0.003 0.000 0.985 67 V HN 0.958 nan 8.190 nan 0.000 0.436 68 M N 3.701 123.247 119.600 -0.089 0.000 2.777 68 M HA 0.970 5.450 4.480 0.000 0.000 0.307 68 M C -0.016 176.300 176.300 0.027 0.000 1.228 68 M CA -0.669 54.642 55.300 0.020 0.000 0.871 68 M CB 1.893 34.516 32.600 0.039 0.000 1.721 68 M HN 0.527 nan 8.290 nan 0.000 0.487 69 A N 1.032 123.881 122.820 0.048 0.000 2.425 69 A HA 0.301 4.621 4.320 0.000 0.000 0.242 69 A C 0.808 178.404 177.584 0.019 0.000 1.077 69 A CA -0.388 51.668 52.037 0.031 0.000 0.781 69 A CB 0.158 19.177 19.000 0.032 0.000 1.020 69 A HN 1.013 nan 8.150 nan 0.000 0.494 70 R N 0.151 120.659 120.500 0.013 0.000 2.152 70 R HA -0.065 4.276 4.340 0.000 0.000 0.232 70 R C 0.526 176.831 176.300 0.009 0.000 1.117 70 R CA 1.706 57.810 56.100 0.008 0.000 0.981 70 R CB -0.205 30.099 30.300 0.006 0.000 0.870 70 R HN 0.853 nan 8.270 nan 0.000 0.451 71 R N -1.732 118.774 120.500 0.011 0.000 2.712 71 R HA 0.196 4.536 4.340 0.000 0.000 0.272 71 R C -0.308 175.999 176.300 0.010 0.000 1.032 71 R CA -0.873 55.233 56.100 0.009 0.000 0.874 71 R CB 0.695 30.999 30.300 0.006 0.000 1.256 71 R HN -0.276 nan 8.270 nan 0.000 0.468 72 K N 0.568 120.973 120.400 0.008 0.000 2.103 72 K HA -0.200 4.121 4.320 0.000 0.000 0.207 72 K C 0.747 177.351 176.600 0.007 0.000 1.048 72 K CA 2.375 58.666 56.287 0.006 0.000 0.930 72 K CB 0.025 32.527 32.500 0.002 0.000 0.716 72 K HN 0.568 nan 8.250 nan 0.000 0.444 73 E N 0.771 120.976 120.200 0.007 0.000 2.204 73 E HA -0.150 4.200 4.350 0.000 0.000 0.195 73 E C 1.106 177.712 176.600 0.010 0.000 0.990 73 E CA 1.241 57.646 56.400 0.007 0.000 0.821 73 E CB 0.066 29.770 29.700 0.006 0.000 0.750 73 E HN 0.445 nan 8.360 nan 0.000 0.477 74 E N 0.087 120.295 120.200 0.013 0.000 2.479 74 E HA -0.007 4.344 4.350 0.000 0.000 0.193 74 E C 1.215 177.827 176.600 0.021 0.000 1.049 74 E CA -0.041 56.368 56.400 0.016 0.000 0.870 74 E CB 0.179 29.889 29.700 0.016 0.000 0.944 74 E HN 0.353 nan 8.360 nan 0.000 0.492 75 E N 0.797 121.009 120.200 0.019 0.000 2.047 75 E HA -0.147 4.204 4.350 0.000 0.000 0.191 75 E C 1.969 178.582 176.600 0.023 0.000 0.987 75 E CA 0.770 57.184 56.400 0.023 0.000 0.799 75 E CB 0.054 29.763 29.700 0.015 0.000 0.752 75 E HN 0.271 nan 8.360 nan 0.000 0.449 76 I N 1.553 122.134 120.570 0.018 0.000 2.179 76 I HA -0.199 3.971 4.170 0.000 0.000 0.242 76 I C -0.682 175.448 176.117 0.023 0.000 1.088 76 I CA 1.020 62.331 61.300 0.018 0.000 1.357 76 I CB -1.274 36.734 38.000 0.013 0.000 1.051 76 I HN 0.122 nan 8.210 nan 0.000 0.409 77 P HA -0.175 nan 4.420 nan 0.000 0.217 77 P C 1.918 179.238 177.300 0.034 0.000 1.150 77 P CA 1.272 64.388 63.100 0.027 0.000 0.832 77 P CB -0.083 31.633 31.700 0.025 0.000 0.787 78 L N -0.973 120.271 121.223 0.035 0.000 2.012 78 L HA -0.114 4.226 4.340 0.000 0.000 0.210 78 L C 2.314 179.213 176.870 0.049 0.000 1.073 78 L CA 2.217 57.083 54.840 0.043 0.000 0.748 78 L CB -1.234 40.852 42.059 0.045 0.000 0.891 78 L HN -0.184 nan 8.230 nan 0.000 0.431 79 M N -1.349 118.279 119.600 0.045 0.000 2.319 79 M HA -0.049 4.431 4.480 0.000 0.000 0.265 79 M C 2.051 178.377 176.300 0.042 0.000 1.068 79 M CA 1.454 56.783 55.300 0.049 0.000 1.118 79 M CB -1.418 31.206 32.600 0.041 0.000 1.395 79 M HN 0.301 nan 8.290 nan 0.000 0.435 80 T N 0.600 115.175 114.554 0.034 0.000 2.901 80 T HA 0.133 4.483 4.350 0.000 0.000 0.252 80 T C 1.993 176.710 174.700 0.029 0.000 1.035 80 T CA 0.713 62.829 62.100 0.028 0.000 1.142 80 T CB 0.023 68.905 68.868 0.023 0.000 0.869 80 T HN 0.265 nan 8.240 nan 0.000 0.442 81 L N 1.004 122.249 121.223 0.036 0.000 2.270 81 L HA 0.156 4.496 4.340 0.000 0.000 0.210 81 L C 0.818 177.720 176.870 0.053 0.000 1.104 81 L CA 0.179 55.045 54.840 0.043 0.000 0.804 81 L CB -0.262 41.827 42.059 0.050 0.000 0.937 81 L HN 0.067 nan 8.230 nan 0.000 0.450 82 S N -0.024 115.709 115.700 0.055 0.000 2.498 82 S HA 0.137 4.607 4.470 0.000 0.000 0.281 82 S C -0.089 174.545 174.600 0.055 0.000 1.265 82 S CA -0.423 57.816 58.200 0.064 0.000 1.071 82 S CB 0.333 63.572 63.200 0.065 0.000 0.894 82 S HN 0.196 nan 8.310 nan 0.000 0.491 83 C N 3.768 123.104 119.300 0.060 0.000 2.435 83 C HA 0.503 4.963 4.460 0.000 0.000 0.333 83 C C 0.700 175.725 174.990 0.059 0.000 1.202 83 C CA -1.104 57.937 59.018 0.038 0.000 1.830 83 C CB 0.300 28.038 27.740 -0.002 0.000 2.326 83 C HN 0.774 nan 8.230 nan 0.000 0.507 84 I N 2.688 123.285 120.570 0.045 0.000 2.668 84 I HA 0.311 4.481 4.170 0.000 0.000 0.285 84 I C 1.410 177.564 176.117 0.061 0.000 1.168 84 I CA 1.938 63.271 61.300 0.055 0.000 1.424 84 I CB 0.011 38.036 38.000 0.042 0.000 1.377 84 I HN 1.102 nan 8.210 nan 0.000 0.560 85 G N 4.294 113.151 108.800 0.095 0.000 2.234 85 G HA2 -0.267 3.693 3.960 0.000 0.000 0.235 85 G HA3 -0.267 3.693 3.960 0.000 0.000 0.235 85 G C 0.258 175.322 174.900 0.274 0.000 0.997 85 G CA -0.250 44.920 45.100 0.117 0.000 0.623 85 G HN 0.668 nan 8.290 nan 0.000 0.514 86 N N 1.254 120.092 118.700 0.230 0.000 2.395 86 N HA 0.334 5.074 4.740 0.000 0.000 0.246 86 N C 0.210 175.873 175.510 0.255 0.000 1.246 86 N CA 0.284 53.487 53.050 0.254 0.000 0.879 86 N CB 0.486 39.083 38.487 0.184 0.000 1.098 86 N HN 0.540 nan 8.380 nan 0.000 0.444 87 E N 1.365 121.678 120.200 0.188 0.000 2.373 87 E HA 0.175 4.525 4.350 0.000 0.000 0.267 87 E C -1.211 175.360 176.600 -0.048 0.000 1.032 87 E CA -0.412 55.985 56.400 -0.005 0.000 0.889 87 E CB 0.676 30.378 29.700 0.004 0.000 0.984 87 E HN 0.141 nan 8.360 nan 0.000 0.425 88 V N 5.853 125.674 119.914 -0.155 0.000 2.656 88 V HA 0.450 4.570 4.120 0.000 0.000 0.307 88 V C -0.341 175.742 176.094 -0.019 0.000 1.051 88 V CA -0.718 61.536 62.300 -0.076 0.000 0.893 88 V CB 1.683 33.431 31.823 -0.126 0.000 0.999 88 V HN 0.586 nan 8.190 nan 0.000 0.426 89 I N 3.536 124.136 120.570 0.050 0.000 2.498 89 I HA 0.446 4.616 4.170 0.000 0.000 0.290 89 I C -0.417 175.750 176.117 0.083 0.000 1.032 89 I CA -0.974 60.367 61.300 0.068 0.000 1.073 89 I CB 2.242 40.252 38.000 0.015 0.000 1.251 89 I HN 0.267 nan 8.210 nan 0.000 0.426 90 V N 6.689 126.642 119.914 0.064 0.000 2.470 90 V HA 0.132 4.252 4.120 0.000 0.000 0.276 90 V C 0.932 177.012 176.094 -0.024 0.000 1.040 90 V CA 0.040 62.329 62.300 -0.018 0.000 1.008 90 V CB 1.097 32.829 31.823 -0.153 0.000 0.990 90 V HN 0.721 nan 8.190 nan 0.000 0.477 91 M N 3.175 122.763 119.600 -0.020 0.000 2.337 91 M HA 0.201 4.681 4.480 0.000 0.000 0.256 91 M C 0.593 176.877 176.300 -0.025 0.000 1.075 91 M CA 0.342 55.631 55.300 -0.018 0.000 1.024 91 M CB 0.349 32.945 32.600 -0.007 0.000 1.429 91 M HN 0.817 nan 8.290 nan 0.000 0.497 92 S N -1.302 114.377 115.700 -0.036 0.000 2.685 92 S HA 0.874 5.344 4.470 0.000 0.000 0.282 92 S C 0.152 174.722 174.600 -0.051 0.000 1.159 92 S CA -0.019 58.159 58.200 -0.037 0.000 0.833 92 S CB 2.108 65.291 63.200 -0.029 0.000 1.151 92 S HN 0.554 nan 8.310 nan 0.000 0.485 93 G N 0.981 109.754 108.800 -0.045 0.000 2.725 93 G HA2 -0.134 3.827 3.960 0.000 0.000 0.220 93 G HA3 -0.134 3.827 3.960 0.000 0.000 0.220 93 G C -0.188 174.679 174.900 -0.054 0.000 1.357 93 G CA 0.213 45.283 45.100 -0.050 0.000 0.866 93 G HN 0.742 nan 8.290 nan 0.000 0.548 94 D N 0.233 120.599 120.400 -0.056 0.000 2.264 94 D HA 0.110 4.751 4.640 0.000 0.000 0.208 94 D C 2.309 178.568 176.300 -0.067 0.000 0.966 94 D CA 1.577 55.545 54.000 -0.053 0.000 0.864 94 D CB -0.165 40.607 40.800 -0.047 0.000 0.933 94 D HN 0.901 nan 8.370 nan 0.000 0.499 95 A N 0.471 123.232 122.820 -0.098 0.000 2.423 95 A HA 0.038 4.359 4.320 0.000 0.000 0.246 95 A C 0.925 178.440 177.584 -0.114 0.000 1.278 95 A CA -0.346 51.615 52.037 -0.127 0.000 0.903 95 A CB -0.198 18.673 19.000 -0.214 0.000 0.997 95 A HN -0.043 nan 8.150 nan 0.000 0.510 96 K N 0.250 120.601 120.400 -0.082 0.000 2.530 96 K HA 0.204 4.524 4.320 0.000 0.000 0.280 96 K C 1.271 177.843 176.600 -0.047 0.000 1.004 96 K CA 1.254 57.505 56.287 -0.060 0.000 1.071 96 K CB -0.152 32.322 32.500 -0.044 0.000 0.876 96 K HN 0.789 nan 8.250 nan 0.000 0.487 97 G N 2.183 110.962 108.800 -0.036 0.000 2.234 97 G HA2 -0.261 3.700 3.960 0.000 0.000 0.235 97 G HA3 -0.261 3.700 3.960 0.000 0.000 0.235 97 G C -0.017 174.875 174.900 -0.013 0.000 0.997 97 G CA 0.181 45.268 45.100 -0.021 0.000 0.623 97 G HN 0.652 nan 8.290 nan 0.000 0.514 98 S N 1.117 116.800 115.700 -0.029 0.000 2.560 98 S HA 0.526 4.996 4.470 0.000 0.000 0.284 98 S C 0.634 175.289 174.600 0.091 0.000 1.327 98 S CA 0.142 58.342 58.200 -0.001 0.000 1.055 98 S CB 0.846 63.993 63.200 -0.088 0.000 0.868 98 S HN 0.564 nan 8.310 nan 0.000 0.506 99 R N 0.650 121.214 120.500 0.107 0.000 2.711 99 R HA 0.723 5.063 4.340 0.000 0.000 0.284 99 R C 0.347 176.629 176.300 -0.031 0.000 0.968 99 R CA -0.626 55.493 56.100 0.031 0.000 0.924 99 R CB 2.020 32.255 30.300 -0.108 0.000 1.162 99 R HN 0.734 nan 8.270 nan 0.000 0.465 100 G N 1.022 109.604 108.800 -0.363 0.000 2.870 100 G HA2 0.682 4.642 3.960 0.000 0.000 0.299 100 G HA3 0.682 4.642 3.960 0.000 0.000 0.299 100 G C -1.727 172.655 174.900 -0.864 0.000 1.324 100 G CA -0.421 44.239 45.100 -0.733 0.000 0.808 100 G HN 0.286 nan 8.290 nan 0.000 0.535 101 F N -0.635 119.174 119.950 -0.235 0.000 2.591 101 F HA 0.500 5.027 4.527 0.000 0.000 0.309 101 F C 0.175 175.915 175.800 -0.101 0.000 1.098 101 F CA -0.807 57.137 58.000 -0.094 0.000 0.937 101 F CB 2.385 41.375 39.000 -0.017 0.000 1.250 101 F HN 0.251 nan 8.300 nan 0.000 0.447 102 V N 2.009 122.017 119.914 0.157 0.000 2.521 102 V HA 0.143 4.263 4.120 0.000 0.000 0.286 102 V C 0.875 177.031 176.094 0.102 0.000 1.034 102 V CA 0.730 63.085 62.300 0.091 0.000 1.045 102 V CB 0.947 32.824 31.823 0.090 0.000 0.974 102 V HN 1.026 nan 8.190 nan 0.000 0.480 103 T N 0.866 115.467 114.554 0.077 0.000 3.015 103 T HA 0.497 4.847 4.350 0.000 0.000 0.250 103 T C 0.675 175.408 174.700 0.056 0.000 1.057 103 T CA 0.464 62.601 62.100 0.062 0.000 1.066 103 T CB 0.639 69.542 68.868 0.058 0.000 0.959 103 T HN 1.091 nan 8.240 nan 0.000 0.488 104 G N 0.772 109.613 108.800 0.069 0.000 2.340 104 G HA2 0.533 4.494 3.960 0.000 0.000 0.299 104 G HA3 0.533 4.494 3.960 0.000 0.000 0.299 104 G C -2.321 172.643 174.900 0.106 0.000 1.291 104 G CA -0.829 44.318 45.100 0.078 0.000 0.841 104 G HN 0.568 nan 8.290 nan 0.000 0.500 105 K N -0.851 119.629 120.400 0.134 0.000 2.568 105 K HA 0.638 4.958 4.320 0.000 0.000 0.273 105 K C -1.951 174.804 176.600 0.258 0.000 0.951 105 K CA -1.047 55.344 56.287 0.174 0.000 0.854 105 K CB 2.403 34.981 32.500 0.131 0.000 1.424 105 K HN 0.747 nan 8.250 nan 0.000 0.427 106 H N 0.529 119.680 119.070 0.135 0.000 2.924 106 H HA 0.349 4.905 4.556 0.000 0.000 0.333 106 H C -0.741 174.627 175.328 0.067 0.000 0.979 106 H CA -0.790 55.343 56.048 0.143 0.000 1.326 106 H CB 1.786 31.641 29.762 0.155 0.000 1.600 106 H HN 0.914 nan 8.280 nan 0.000 0.520 107 G N 1.756 110.596 108.800 0.067 0.000 2.537 107 G HA2 0.453 4.413 3.960 0.000 0.000 0.273 107 G HA3 0.453 4.413 3.960 0.000 0.000 0.273 107 G C 0.665 175.402 174.900 -0.271 0.000 1.189 107 G CA 0.333 45.385 45.100 -0.079 0.000 0.881 107 G HN 1.031 nan 8.290 nan 0.000 0.535 108 G N -0.947 107.740 108.800 -0.189 0.000 4.794 108 G HA2 -0.229 3.731 3.960 0.000 0.000 0.275 108 G HA3 -0.229 3.731 3.960 0.000 0.000 0.275 108 G C 1.634 176.381 174.900 -0.256 0.000 1.648 108 G CA 1.459 46.436 45.100 -0.204 0.000 1.154 108 G HN 1.964 nan 8.290 nan 0.000 0.680 109 V N -0.936 118.726 119.914 -0.420 0.000 2.720 109 V HA 0.130 4.250 4.120 0.000 0.000 0.256 109 V C 1.044 176.904 176.094 -0.389 0.000 1.082 109 V CA 1.947 63.970 62.300 -0.463 0.000 1.101 109 V CB -1.059 30.294 31.823 -0.783 0.000 0.693 109 V HN 1.400 nan 8.190 nan 0.000 0.479 110 N N 0.996 119.511 118.700 -0.308 0.000 2.663 110 N HA -0.180 4.560 4.740 0.000 0.000 0.263 110 N C -0.338 175.225 175.510 0.088 0.000 1.109 110 N CA 1.143 54.142 53.050 -0.086 0.000 0.701 110 N CB -2.060 36.409 38.487 -0.030 0.000 0.879 110 N HN 0.918 nan 8.380 nan 0.000 0.550 111 H N -1.332 117.739 119.070 0.003 0.000 2.492 111 H HA 0.598 5.154 4.556 0.000 0.000 0.345 111 H C -0.081 175.293 175.328 0.076 0.000 1.136 111 H CA -1.110 54.963 56.048 0.041 0.000 1.202 111 H CB 1.712 31.508 29.762 0.057 0.000 1.524 111 H HN -0.063 nan 8.280 nan 0.000 0.506 112 V N 4.642 124.661 119.914 0.175 0.000 2.472 112 V HA 0.207 4.327 4.120 0.000 0.000 0.290 112 V C -0.116 176.038 176.094 0.099 0.000 1.037 112 V CA -0.645 61.729 62.300 0.123 0.000 0.908 112 V CB 1.440 33.314 31.823 0.086 0.000 0.985 112 V HN 0.474 nan 8.190 nan 0.000 0.454 113 L N 5.403 126.685 121.223 0.098 0.000 2.295 113 L HA 0.731 5.071 4.340 0.000 0.000 0.285 113 L C -0.723 176.172 176.870 0.042 0.000 1.035 113 L CA -0.676 54.209 54.840 0.075 0.000 0.806 113 L CB 1.723 43.839 42.059 0.094 0.000 1.214 113 L HN 0.329 nan 8.230 nan 0.000 0.426 114 V N 0.978 120.897 119.914 0.009 0.000 2.709 114 V HA 0.295 4.415 4.120 0.000 0.000 0.308 114 V C -0.908 175.120 176.094 -0.110 0.000 1.062 114 V CA -0.752 61.492 62.300 -0.094 0.000 0.901 114 V CB 2.031 33.724 31.823 -0.216 0.000 1.003 114 V HN 0.716 nan 8.190 nan 0.000 0.425 115 H N 3.482 122.416 119.070 -0.227 0.000 2.488 115 H HA 0.702 5.258 4.556 0.000 0.000 0.322 115 H C -1.460 173.666 175.328 -0.336 0.000 1.078 115 H CA -0.284 55.679 56.048 -0.142 0.000 1.260 115 H CB 0.824 30.585 29.762 -0.001 0.000 1.425 115 H HN 0.439 nan 8.280 nan 0.000 0.471 116 F N 2.000 121.638 119.950 -0.519 0.000 2.556 116 F HA 0.278 4.805 4.527 0.000 0.000 0.327 116 F C 0.393 175.843 175.800 -0.583 0.000 1.059 116 F CA -1.152 56.621 58.000 -0.378 0.000 0.953 116 F CB 1.189 40.067 39.000 -0.203 0.000 1.227 116 F HN 0.480 nan 8.300 nan 0.000 0.478 117 E N 0.820 121.005 120.200 -0.025 0.000 2.418 117 E HA -0.053 4.297 4.350 0.000 0.000 0.261 117 E C 1.028 177.635 176.600 0.012 0.000 1.070 117 E CA 0.235 56.649 56.400 0.023 0.000 0.931 117 E CB 0.440 30.200 29.700 0.100 0.000 0.954 117 E HN 0.698 nan 8.360 nan 0.000 0.439 118 E N 1.317 121.540 120.200 0.039 0.000 2.118 118 E HA -0.239 4.111 4.350 0.000 0.000 0.195 118 E C 0.963 177.588 176.600 0.042 0.000 0.992 118 E CA 1.335 57.764 56.400 0.047 0.000 0.804 118 E CB 0.261 30.002 29.700 0.069 0.000 0.741 118 E HN 0.378 nan 8.360 nan 0.000 0.458 119 E N -0.317 119.904 120.200 0.035 0.000 2.204 119 E HA -0.130 4.220 4.350 0.000 0.000 0.194 119 E C 1.977 178.578 176.600 0.000 0.000 0.989 119 E CA 0.689 57.102 56.400 0.021 0.000 0.824 119 E CB -0.044 29.668 29.700 0.020 0.000 0.756 119 E HN 0.092 nan 8.360 nan 0.000 0.477 120 V N 0.963 120.869 119.914 -0.014 0.000 2.515 120 V HA -0.193 3.927 4.120 0.000 0.000 0.250 120 V C 2.101 178.139 176.094 -0.093 0.000 1.058 120 V CA 1.227 63.479 62.300 -0.080 0.000 1.064 120 V CB -0.426 31.321 31.823 -0.126 0.000 0.675 120 V HN 0.294 nan 8.190 nan 0.000 0.461 121 L N 0.539 121.746 121.223 -0.027 0.000 2.083 121 L HA -0.102 4.238 4.340 0.000 0.000 0.209 121 L C 2.602 179.544 176.870 0.120 0.000 1.083 121 L CA 1.767 56.616 54.840 0.016 0.000 0.752 121 L CB -1.170 40.941 42.059 0.087 0.000 0.899 121 L HN 0.491 nan 8.230 nan 0.000 0.433 122 G N -0.063 108.797 108.800 0.100 0.000 2.470 122 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 122 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 122 G C 1.630 176.546 174.900 0.027 0.000 1.121 122 G CA 0.365 45.509 45.100 0.072 0.000 0.766 122 G HN 0.362 nan 8.290 nan 0.000 0.553 123 K N -0.601 119.791 120.400 -0.013 0.000 2.367 123 K HA 0.301 4.621 4.320 0.000 0.000 0.194 123 K C 0.497 177.062 176.600 -0.058 0.000 1.027 123 K CA -0.335 55.928 56.287 -0.040 0.000 1.075 123 K CB 0.327 32.790 32.500 -0.062 0.000 0.845 123 K HN 0.223 nan 8.250 nan 0.000 0.529 124 L N 1.317 122.499 121.223 -0.068 0.000 2.436 124 L HA 0.253 4.593 4.340 0.000 0.000 0.265 124 L C -0.204 176.639 176.870 -0.045 0.000 1.168 124 L CA -0.483 54.295 54.840 -0.103 0.000 0.815 124 L CB 0.632 42.589 42.059 -0.170 0.000 1.109 124 L HN 0.047 nan 8.230 nan 0.000 0.462 125 M N 1.673 121.239 119.600 -0.058 0.000 2.446 125 M HA 0.399 4.879 4.480 0.000 0.000 0.294 125 M C -0.958 175.315 176.300 -0.044 0.000 1.158 125 M CA -0.520 54.761 55.300 -0.032 0.000 0.899 125 M CB 1.899 34.482 32.600 -0.027 0.000 1.687 125 M HN 0.120 nan 8.290 nan 0.000 0.455 126 V N 4.960 124.854 119.914 -0.034 0.000 2.720 126 V HA 0.348 4.469 4.120 0.000 0.000 0.307 126 V C 1.338 177.411 176.094 -0.036 0.000 1.071 126 V CA 1.937 64.212 62.300 -0.041 0.000 1.199 126 V CB 0.076 31.880 31.823 -0.032 0.000 0.900 126 V HN 1.193 nan 8.190 nan 0.000 0.494 127 G N 3.610 112.386 108.800 -0.040 0.000 2.241 127 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 127 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 127 G C -0.026 174.854 174.900 -0.033 0.000 0.998 127 G CA 0.050 45.131 45.100 -0.031 0.000 0.621 127 G HN 0.696 nan 8.290 nan 0.000 0.519 128 D N 1.747 122.121 120.400 -0.043 0.000 2.472 128 D HA 0.363 5.003 4.640 0.000 0.000 0.237 128 D C 0.865 177.144 176.300 -0.036 0.000 1.141 128 D CA 0.485 54.458 54.000 -0.047 0.000 0.875 128 D CB 0.590 41.348 40.800 -0.071 0.000 1.192 128 D HN 0.423 nan 8.370 nan 0.000 0.450 129 K N 1.865 122.248 120.400 -0.029 0.000 2.298 129 K HA 0.318 4.638 4.320 0.000 0.000 0.280 129 K C -0.149 176.447 176.600 -0.005 0.000 1.032 129 K CA -0.284 55.994 56.287 -0.015 0.000 0.958 129 K CB 1.064 33.557 32.500 -0.013 0.000 0.978 129 K HN 0.286 nan 8.250 nan 0.000 0.472 130 I N 3.926 124.503 120.570 0.011 0.000 2.498 130 I HA 0.237 4.407 4.170 0.000 0.000 0.290 130 I C -0.977 175.160 176.117 0.034 0.000 1.032 130 I CA -0.938 60.385 61.300 0.038 0.000 1.073 130 I CB 1.556 39.591 38.000 0.059 0.000 1.251 130 I HN 0.449 nan 8.210 nan 0.000 0.426 131 L N 7.976 129.222 121.223 0.038 0.000 2.305 131 L HA 0.603 4.943 4.340 0.000 0.000 0.284 131 L C -0.878 176.011 176.870 0.033 0.000 1.013 131 L CA -0.021 54.837 54.840 0.029 0.000 0.819 131 L CB 1.063 43.132 42.059 0.018 0.000 1.227 131 L HN 0.383 nan 8.230 nan 0.000 0.417 132 I N 4.938 125.529 120.570 0.035 0.000 2.336 132 I HA 0.305 4.476 4.170 0.000 0.000 0.292 132 I C 0.144 176.288 176.117 0.045 0.000 0.991 132 I CA -0.505 60.819 61.300 0.040 0.000 1.227 132 I CB 1.116 39.145 38.000 0.050 0.000 1.366 132 I HN 0.505 nan 8.210 nan 0.000 0.466 133 K N 6.195 126.623 120.400 0.048 0.000 2.111 133 K HA 0.405 4.725 4.320 0.000 0.000 0.249 133 K C -0.003 176.665 176.600 0.114 0.000 1.157 133 K CA -0.309 56.010 56.287 0.053 0.000 1.048 133 K CB 0.458 32.969 32.500 0.019 0.000 1.498 133 K HN 0.691 nan 8.250 nan 0.000 0.344 134 A N 2.581 125.470 122.820 0.115 0.000 2.450 134 A HA 0.299 4.619 4.320 0.000 0.000 0.255 134 A C -1.110 176.634 177.584 0.267 0.000 1.096 134 A CA -0.018 52.114 52.037 0.158 0.000 0.778 134 A CB 0.020 19.085 19.000 0.108 0.000 1.031 134 A HN 0.758 nan 8.150 nan 0.000 0.494 135 W N 1.498 122.807 121.300 0.016 0.000 4.000 135 W HA 0.491 5.152 4.660 0.000 0.000 0.302 135 W C 0.238 176.757 176.519 0.001 0.000 1.206 135 W CA 0.019 57.369 57.345 0.009 0.000 1.286 135 W CB 0.750 30.220 29.460 0.016 0.000 1.234 135 W HN 1.563 nan 8.180 nan 0.000 0.477 136 G N 2.940 111.596 108.800 -0.240 0.000 3.110 136 G HA2 -0.116 3.844 3.960 0.000 0.000 0.205 136 G HA3 -0.116 3.844 3.960 0.000 0.000 0.205 136 G C -0.066 174.699 174.900 -0.226 0.000 1.019 136 G CA -0.624 44.235 45.100 -0.403 0.000 0.826 136 G HN 0.304 nan 8.290 nan 0.000 0.481 137 Q N 0.588 120.326 119.800 -0.103 0.000 2.332 137 Q HA 0.458 4.798 4.340 0.000 0.000 0.263 137 Q C 1.280 177.241 176.000 -0.066 0.000 0.979 137 Q CA 1.191 56.949 55.803 -0.075 0.000 0.885 137 Q CB 1.071 29.792 28.738 -0.028 0.000 1.218 137 Q HN 1.466 nan 8.270 nan 0.000 0.405 138 G N 1.359 110.114 108.800 -0.076 0.000 2.176 138 G HA2 -0.267 3.693 3.960 0.000 0.000 0.232 138 G HA3 -0.267 3.693 3.960 0.000 0.000 0.232 138 G C -0.133 174.709 174.900 -0.096 0.000 0.986 138 G CA 0.060 45.122 45.100 -0.063 0.000 0.643 138 G HN 0.476 nan 8.290 nan 0.000 0.522 139 L N 1.137 122.263 121.223 -0.162 0.000 2.490 139 L HA 0.621 4.961 4.340 0.000 0.000 0.274 139 L C 0.347 177.110 176.870 -0.177 0.000 1.201 139 L CA 0.573 55.288 54.840 -0.209 0.000 0.869 139 L CB 0.450 42.306 42.059 -0.339 0.000 1.123 139 L HN 0.224 nan 8.230 nan 0.000 0.484 140 K N 5.304 125.620 120.400 -0.141 0.000 2.427 140 K HA 0.480 4.800 4.320 0.000 0.000 0.252 140 K C -1.381 175.172 176.600 -0.077 0.000 0.931 140 K CA -0.716 55.512 56.287 -0.097 0.000 0.793 140 K CB 1.735 34.203 32.500 -0.053 0.000 1.211 140 K HN 0.513 nan 8.250 nan 0.000 0.426 141 L N 5.186 126.384 121.223 -0.041 0.000 2.283 141 L HA 0.199 4.539 4.340 0.000 0.000 0.287 141 L C 1.179 178.075 176.870 0.044 0.000 1.073 141 L CA -0.238 54.627 54.840 0.041 0.000 0.822 141 L CB 0.284 42.420 42.059 0.128 0.000 1.186 141 L HN 0.603 nan 8.230 nan 0.000 0.436 142 L N 2.035 123.272 121.223 0.023 0.000 2.217 142 L HA -0.098 4.242 4.340 0.000 0.000 0.211 142 L C 1.242 178.080 176.870 -0.055 0.000 1.107 142 L CA 0.841 55.675 54.840 -0.010 0.000 0.783 142 L CB -0.136 41.920 42.059 -0.006 0.000 0.919 142 L HN 0.682 nan 8.230 nan 0.000 0.442 143 D N -1.689 118.643 120.400 -0.113 0.000 2.340 143 D HA 0.018 4.659 4.640 0.000 0.000 0.220 143 D C 0.469 176.404 176.300 -0.608 0.000 1.039 143 D CA 0.621 54.418 54.000 -0.339 0.000 0.866 143 D CB 0.228 40.784 40.800 -0.407 0.000 0.913 143 D HN 0.380 nan 8.370 nan 0.000 0.523 144 H N 0.155 119.227 119.070 0.005 0.000 2.439 144 H HA 0.152 4.708 4.556 0.000 0.000 0.228 144 H C -1.687 173.636 175.328 -0.008 0.000 1.423 144 H CA -1.147 54.901 56.048 0.001 0.000 1.386 144 H CB 1.391 31.158 29.762 0.008 0.000 1.641 144 H HN -0.002 nan 8.280 nan 0.000 0.508 145 P HA -0.110 nan 4.420 nan 0.000 0.222 145 P C 0.640 177.957 177.300 0.029 0.000 1.147 145 P CA 1.027 64.142 63.100 0.025 0.000 0.790 145 P CB 0.550 32.254 31.700 0.006 0.000 0.780 146 D N -0.655 119.769 120.400 0.040 0.000 2.328 146 D HA 0.076 4.716 4.640 0.000 0.000 0.221 146 D C 0.167 176.476 176.300 0.014 0.000 1.072 146 D CA 0.180 54.196 54.000 0.026 0.000 0.850 146 D CB 0.561 41.377 40.800 0.026 0.000 0.922 146 D HN 0.065 nan 8.370 nan 0.000 0.516 147 V N 2.638 122.568 119.914 0.028 0.000 2.333 147 V HA 0.129 4.249 4.120 0.000 0.000 0.274 147 V C 0.286 176.363 176.094 -0.029 0.000 1.028 147 V CA -0.745 61.554 62.300 -0.001 0.000 0.851 147 V CB 1.378 33.203 31.823 0.005 0.000 1.000 147 V HN -0.170 nan 8.190 nan 0.000 0.456 148 K N 4.312 124.673 120.400 -0.065 0.000 2.205 148 K HA 0.596 4.916 4.320 0.000 0.000 0.279 148 K C -0.220 176.314 176.600 -0.111 0.000 1.027 148 K CA -0.320 55.905 56.287 -0.102 0.000 0.932 148 K CB 2.001 34.408 32.500 -0.155 0.000 1.032 148 K HN 0.565 nan 8.250 nan 0.000 0.466 149 V N -0.225 119.596 119.914 -0.154 0.000 2.919 149 V HA 0.826 4.946 4.120 0.000 0.000 0.316 149 V C -0.268 175.707 176.094 -0.198 0.000 1.077 149 V CA -1.064 61.113 62.300 -0.204 0.000 0.977 149 V CB 1.619 33.203 31.823 -0.398 0.000 1.039 149 V HN 0.938 nan 8.190 nan 0.000 0.441 150 M N 0.604 120.096 119.600 -0.180 0.000 2.853 150 M HA 0.556 5.036 4.480 0.000 0.000 0.273 150 M C -0.499 175.740 176.300 -0.101 0.000 1.128 150 M CA -0.616 54.602 55.300 -0.137 0.000 0.814 150 M CB 1.673 34.211 32.600 -0.104 0.000 1.667 150 M HN 0.648 nan 8.290 nan 0.000 0.519 151 N N -0.190 118.463 118.700 -0.078 0.000 2.753 151 N HA -0.168 4.572 4.740 0.000 0.000 0.251 151 N C -0.970 174.518 175.510 -0.037 0.000 1.097 151 N CA 1.577 54.605 53.050 -0.037 0.000 0.786 151 N CB -1.237 37.247 38.487 -0.004 0.000 1.137 151 N HN 0.788 nan 8.380 nan 0.000 0.566 152 I N 0.196 120.714 120.570 -0.087 0.000 2.569 152 I HA 0.163 4.333 4.170 0.000 0.000 0.290 152 I C -0.448 175.578 176.117 -0.152 0.000 1.088 152 I CA -0.735 60.522 61.300 -0.071 0.000 1.047 152 I CB 1.630 39.623 38.000 -0.013 0.000 1.237 152 I HN -0.080 nan 8.210 nan 0.000 0.421 153 D N 8.720 129.060 120.400 -0.099 0.000 2.487 153 D HA 0.053 4.693 4.640 0.000 0.000 0.243 153 D C -1.852 174.290 176.300 -0.262 0.000 1.154 153 D CA -1.011 52.888 54.000 -0.168 0.000 0.876 153 D CB 1.816 42.632 40.800 0.025 0.000 1.161 153 D HN 0.313 nan 8.370 nan 0.000 0.478 154 P HA -0.110 nan 4.420 nan 0.000 0.218 154 P C 0.601 177.797 177.300 -0.172 0.000 1.148 154 P CA 0.813 63.649 63.100 -0.441 0.000 0.822 154 P CB 0.348 31.596 31.700 -0.754 0.000 0.784 155 D N -1.119 119.219 120.400 -0.103 0.000 2.149 155 D HA -0.095 4.545 4.640 0.000 0.000 0.201 155 D C 1.823 178.090 176.300 -0.054 0.000 0.972 155 D CA 0.785 54.793 54.000 0.013 0.000 0.835 155 D CB -0.797 40.103 40.800 0.166 0.000 0.966 155 D HN 0.062 nan 8.370 nan 0.000 0.476 156 L N 0.072 121.269 121.223 -0.044 0.000 2.056 156 L HA -0.065 4.275 4.340 0.000 0.000 0.207 156 L C 2.044 178.838 176.870 -0.127 0.000 1.078 156 L CA 1.237 56.019 54.840 -0.096 0.000 0.749 156 L CB -0.734 41.290 42.059 -0.058 0.000 0.901 156 L HN -0.086 nan 8.230 nan 0.000 0.433 157 F N 1.025 120.846 119.950 -0.214 0.000 2.120 157 F HA -0.273 4.254 4.527 0.000 0.000 0.300 157 F C 2.302 177.951 175.800 -0.252 0.000 1.095 157 F CA 2.190 60.063 58.000 -0.212 0.000 1.249 157 F CB -0.290 38.589 39.000 -0.202 0.000 0.995 157 F HN 0.265 nan 8.300 nan 0.000 0.480 158 E N -0.397 119.643 120.200 -0.266 0.000 2.338 158 E HA -0.170 4.180 4.350 0.000 0.000 0.197 158 E C 1.490 177.802 176.600 -0.480 0.000 1.007 158 E CA 0.855 56.933 56.400 -0.536 0.000 0.849 158 E CB -0.097 29.157 29.700 -0.744 0.000 0.774 158 E HN 0.455 nan 8.360 nan 0.000 0.506 159 K N 0.133 120.272 120.400 -0.435 0.000 2.372 159 K HA 0.167 4.487 4.320 0.000 0.000 0.200 159 K C 1.152 177.289 176.600 -0.771 0.000 1.022 159 K CA -0.106 55.881 56.287 -0.499 0.000 1.125 159 K CB 0.543 32.735 32.500 -0.512 0.000 0.855 159 K HN 0.092 nan 8.250 nan 0.000 0.524 160 L N 0.009 120.863 121.223 -0.615 0.000 2.599 160 L HA 0.076 4.416 4.340 0.000 0.000 0.230 160 L C 1.022 177.708 176.870 -0.307 0.000 1.141 160 L CA 0.460 54.983 54.840 -0.528 0.000 0.877 160 L CB -0.145 41.680 42.059 -0.390 0.000 1.009 160 L HN 0.448 nan 8.230 nan 0.000 0.447 161 G N 0.957 109.600 108.800 -0.262 0.000 2.143 161 G HA2 -0.284 3.676 3.960 0.000 0.000 0.249 161 G HA3 -0.284 3.676 3.960 0.000 0.000 0.249 161 G C 0.233 175.057 174.900 -0.126 0.000 0.981 161 G CA -0.206 44.813 45.100 -0.135 0.000 0.665 161 G HN 0.294 nan 8.290 nan 0.000 0.528 162 I N 0.470 120.917 120.570 -0.204 0.000 2.588 162 I HA 0.323 4.493 4.170 0.000 0.000 0.283 162 I C 0.708 176.767 176.117 -0.096 0.000 1.119 162 I CA 0.442 61.637 61.300 -0.174 0.000 1.419 162 I CB 0.995 38.798 38.000 -0.328 0.000 1.394 162 I HN 0.173 nan 8.210 nan 0.000 0.562 163 Q N 5.205 124.992 119.800 -0.023 0.000 2.304 163 Q HA 0.290 4.630 4.340 0.000 0.000 0.270 163 Q C -0.932 175.110 176.000 0.071 0.000 1.035 163 Q CA -0.680 55.129 55.803 0.010 0.000 0.781 163 Q CB 2.560 31.289 28.738 -0.015 0.000 1.261 163 Q HN 0.505 nan 8.270 nan 0.000 0.444 164 E N 3.248 123.482 120.200 0.057 0.000 2.229 164 E HA 0.221 4.571 4.350 0.000 0.000 0.283 164 E C -1.186 175.478 176.600 0.106 0.000 1.030 164 E CA -0.167 56.284 56.400 0.085 0.000 0.836 164 E CB 0.778 30.544 29.700 0.111 0.000 1.068 164 E HN 0.306 nan 8.360 nan 0.000 0.401 165 K N 4.440 124.931 120.400 0.152 0.000 2.619 165 K HA 0.137 4.457 4.320 0.000 0.000 0.251 165 K C -1.054 175.624 176.600 0.131 0.000 0.987 165 K CA -0.440 55.919 56.287 0.121 0.000 0.844 165 K CB 0.546 33.093 32.500 0.077 0.000 1.237 165 K HN 0.770 nan 8.250 nan 0.000 0.447 166 N N 2.753 121.506 118.700 0.088 0.000 2.716 166 N HA -0.260 4.480 4.740 0.000 0.000 0.250 166 N C 0.505 176.066 175.510 0.085 0.000 1.033 166 N CA 0.986 54.080 53.050 0.074 0.000 0.727 166 N CB -0.845 37.680 38.487 0.063 0.000 0.950 166 N HN 1.068 nan 8.380 nan 0.000 0.541 167 G N -1.888 106.983 108.800 0.118 0.000 2.184 167 G HA2 -0.359 3.601 3.960 0.000 0.000 0.264 167 G HA3 -0.359 3.601 3.960 0.000 0.000 0.264 167 G C -0.027 174.965 174.900 0.153 0.000 0.975 167 G CA 0.741 45.944 45.100 0.172 0.000 0.642 167 G HN 0.328 nan 8.290 nan 0.000 0.536 168 K N 0.025 120.461 120.400 0.060 0.000 2.208 168 K HA 0.748 5.068 4.320 0.000 0.000 0.247 168 K C 0.052 176.570 176.600 -0.136 0.000 0.953 168 K CA -0.997 55.245 56.287 -0.075 0.000 0.837 168 K CB 1.840 34.248 32.500 -0.153 0.000 1.131 168 K HN 0.232 nan 8.250 nan 0.000 0.431 169 I N 3.026 123.451 120.570 -0.242 0.000 2.355 169 I HA 0.179 4.349 4.170 0.000 0.000 0.288 169 I C 0.106 176.085 176.117 -0.230 0.000 0.999 169 I CA -0.580 60.601 61.300 -0.198 0.000 1.163 169 I CB 0.795 38.655 38.000 -0.233 0.000 1.316 169 I HN 0.242 nan 8.210 nan 0.000 0.454 170 H N 5.990 125.017 119.070 -0.072 0.000 2.517 170 H HA 0.437 4.993 4.556 0.000 0.000 0.317 170 H C -0.765 174.521 175.328 -0.069 0.000 1.080 170 H CA -0.491 55.523 56.048 -0.058 0.000 1.301 170 H CB 2.070 31.804 29.762 -0.047 0.000 1.425 170 H HN 0.227 nan 8.280 nan 0.000 0.471 171 V N 6.249 126.175 119.914 0.020 0.000 2.443 171 V HA 0.196 4.316 4.120 0.000 0.000 0.293 171 V C -2.306 173.786 176.094 -0.003 0.000 1.021 171 V CA -1.990 60.300 62.300 -0.017 0.000 0.848 171 V CB 1.717 33.518 31.823 -0.036 0.000 0.998 171 V HN 0.615 nan 8.190 nan 0.000 0.424 172 P HA 0.292 nan 4.420 nan 0.000 0.271 172 P C -0.610 176.688 177.300 -0.003 0.000 1.226 172 P CA 0.141 63.241 63.100 -0.000 0.000 0.765 172 P CB 0.994 32.695 31.700 0.001 0.000 0.835 173 V N 1.304 121.216 119.914 -0.003 0.000 3.078 173 V HA 0.473 4.593 4.120 0.000 0.000 0.311 173 V C 0.879 176.968 176.094 -0.008 0.000 1.138 173 V CA -0.679 61.616 62.300 -0.007 0.000 1.007 173 V CB 1.835 33.649 31.823 -0.014 0.000 1.045 173 V HN 0.280 nan 8.190 nan 0.000 0.432 174 V N -1.588 118.320 119.914 -0.010 0.000 3.506 174 V HA 0.828 4.949 4.120 0.000 0.000 0.263 174 V C 0.699 176.783 176.094 -0.016 0.000 1.203 174 V CA 0.844 63.137 62.300 -0.011 0.000 1.133 174 V CB -0.410 31.408 31.823 -0.009 0.000 0.802 174 V HN 2.037 nan 8.190 nan 0.000 0.459 175 A N -0.188 122.619 122.820 -0.022 0.000 2.605 175 A HA 0.723 5.043 4.320 0.000 0.000 0.294 175 A C -1.096 176.465 177.584 -0.039 0.000 1.062 175 A CA -0.875 51.144 52.037 -0.030 0.000 0.682 175 A CB 1.367 20.348 19.000 -0.031 0.000 1.278 175 A HN 0.242 nan 8.150 nan 0.000 0.410 176 K N 1.342 121.716 120.400 -0.045 0.000 2.394 176 K HA 0.609 4.929 4.320 0.000 0.000 0.260 176 K C -1.403 175.151 176.600 -0.077 0.000 0.967 176 K CA -0.153 56.101 56.287 -0.054 0.000 0.855 176 K CB 1.769 34.245 32.500 -0.042 0.000 1.101 176 K HN 0.568 nan 8.250 nan 0.000 0.433 177 I N 5.104 125.611 120.570 -0.105 0.000 2.339 177 I HA 0.264 4.434 4.170 0.000 0.000 0.290 177 I C -2.220 173.778 176.117 -0.198 0.000 0.994 177 I CA -2.546 58.664 61.300 -0.150 0.000 1.191 177 I CB 1.420 39.321 38.000 -0.165 0.000 1.343 177 I HN 0.279 nan 8.210 nan 0.000 0.458 178 P HA 0.068 nan 4.420 nan 0.000 0.272 178 P C 0.448 177.524 177.300 -0.374 0.000 1.223 178 P CA -0.161 62.754 63.100 -0.308 0.000 0.784 178 P CB 0.907 32.315 31.700 -0.486 0.000 0.923 179 A N 2.936 125.615 122.820 -0.234 0.000 1.917 179 A HA -0.258 4.062 4.320 0.000 0.000 0.219 179 A C 1.878 179.394 177.584 -0.112 0.000 1.182 179 A CA 1.951 53.846 52.037 -0.236 0.000 0.633 179 A CB -1.826 17.299 19.000 0.208 0.000 0.819 179 A HN 0.808 nan 8.150 nan 0.000 0.448 180 H N -2.385 116.685 119.070 0.001 0.000 2.521 180 H HA 0.061 4.617 4.556 0.000 0.000 0.286 180 H C 1.224 176.549 175.328 -0.006 0.000 1.034 180 H CA 1.136 57.188 56.048 0.007 0.000 1.278 180 H CB -0.428 29.331 29.762 -0.006 0.000 1.386 180 H HN 0.362 nan 8.280 nan 0.000 0.567 181 M N 0.763 120.206 119.600 -0.261 0.000 2.618 181 M HA 0.144 4.624 4.480 0.000 0.000 0.240 181 M C 0.165 176.404 176.300 -0.102 0.000 1.123 181 M CA 0.229 55.445 55.300 -0.139 0.000 1.060 181 M CB -0.204 32.273 32.600 -0.205 0.000 1.535 181 M HN 0.171 nan 8.290 nan 0.000 0.507 182 M N -0.486 119.061 119.600 -0.088 0.000 2.264 182 M HA 0.497 4.977 4.480 0.000 0.000 0.352 182 M C 0.974 177.321 176.300 0.078 0.000 1.173 182 M CA -0.153 55.112 55.300 -0.059 0.000 1.075 182 M CB 0.941 33.526 32.600 -0.026 0.000 1.621 182 M HN 0.164 nan 8.290 nan 0.000 0.457 183 G N 0.607 109.443 108.800 0.059 0.000 3.259 183 G HA2 0.195 4.155 3.960 0.000 0.000 0.193 183 G HA3 0.195 4.155 3.960 0.000 0.000 0.193 183 G C -0.557 174.398 174.900 0.092 0.000 1.457 183 G CA -0.243 44.896 45.100 0.066 0.000 0.771 183 G HN 0.602 nan 8.290 nan 0.000 0.765 184 S N 0.327 116.001 115.700 -0.044 0.000 2.575 184 S HA 0.393 4.863 4.470 0.000 0.000 0.295 184 S C 1.338 176.015 174.600 0.128 0.000 1.267 184 S CA 1.636 59.792 58.200 -0.073 0.000 1.074 184 S CB -0.086 62.870 63.200 -0.407 0.000 0.829 184 S HN 2.151 nan 8.310 nan 0.000 0.497 185 G N 4.206 113.082 108.800 0.126 0.000 2.253 185 G HA2 -0.196 3.764 3.960 0.000 0.000 0.209 185 G HA3 -0.196 3.764 3.960 0.000 0.000 0.209 185 G C 0.244 175.177 174.900 0.055 0.000 0.997 185 G CA -0.167 45.020 45.100 0.144 0.000 0.640 185 G HN 0.755 nan 8.290 nan 0.000 0.496 186 I N 1.735 122.370 120.570 0.109 0.000 2.845 186 I HA 0.282 4.453 4.170 0.000 0.000 0.296 186 I C 1.805 177.898 176.117 -0.040 0.000 1.216 186 I CA 2.131 63.430 61.300 -0.002 0.000 1.438 186 I CB 0.451 38.511 38.000 0.101 0.000 1.342 186 I HN 1.143 nan 8.210 nan 0.000 0.577 187 G N 4.084 112.826 108.800 -0.095 0.000 2.176 187 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 187 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 187 G C 0.447 175.315 174.900 -0.053 0.000 0.979 187 G CA -0.047 45.017 45.100 -0.060 0.000 0.641 187 G HN 1.034 nan 8.290 nan 0.000 0.530 188 A N 0.265 123.044 122.820 -0.067 0.000 2.507 188 A HA 0.664 4.984 4.320 0.000 0.000 0.235 188 A C 1.736 179.294 177.584 -0.044 0.000 1.070 188 A CA 1.494 53.504 52.037 -0.044 0.000 0.768 188 A CB 0.441 19.417 19.000 -0.040 0.000 1.011 188 A HN 1.299 nan 8.150 nan 0.000 0.502 189 S N -0.055 115.632 115.700 -0.022 0.000 2.383 189 S HA -0.004 4.466 4.470 0.000 0.000 0.227 189 S C 0.928 175.527 174.600 -0.002 0.000 1.026 189 S CA 1.520 59.714 58.200 -0.010 0.000 0.981 189 S CB -0.226 62.972 63.200 -0.003 0.000 0.818 189 S HN 1.102 nan 8.310 nan 0.000 0.472 190 S N -0.426 115.267 115.700 -0.010 0.000 2.677 190 S HA 0.419 4.889 4.470 0.000 0.000 0.283 190 S C 0.735 175.316 174.600 -0.031 0.000 1.159 190 S CA -0.150 58.046 58.200 -0.007 0.000 1.001 190 S CB 1.613 64.819 63.200 0.010 0.000 1.032 190 S HN 0.411 nan 8.310 nan 0.000 0.487 191 S N 3.776 119.442 115.700 -0.057 0.000 2.465 191 S HA -0.073 4.397 4.470 0.000 0.000 0.241 191 S C 1.758 176.342 174.600 -0.026 0.000 1.000 191 S CA 0.895 59.058 58.200 -0.062 0.000 0.964 191 S CB -0.438 62.709 63.200 -0.089 0.000 0.763 191 S HN 0.955 nan 8.310 nan 0.000 0.512 192 A N 1.396 124.202 122.820 -0.023 0.000 2.168 192 A HA 0.206 4.526 4.320 0.000 0.000 0.215 192 A C 2.065 179.656 177.584 0.011 0.000 1.152 192 A CA 1.025 53.056 52.037 -0.010 0.000 0.716 192 A CB -0.422 18.570 19.000 -0.013 0.000 0.794 192 A HN 0.851 nan 8.150 nan 0.000 0.465 193 S N -2.883 112.827 115.700 0.016 0.000 2.900 193 S HA 0.379 4.849 4.470 0.000 0.000 0.253 193 S C 0.149 174.775 174.600 0.043 0.000 1.029 193 S CA 0.480 58.697 58.200 0.028 0.000 1.096 193 S CB 0.043 63.255 63.200 0.020 0.000 1.067 193 S HN 0.379 nan 8.310 nan 0.000 0.610 194 T N 1.747 116.334 114.554 0.055 0.000 2.769 194 T HA 0.463 4.814 4.350 0.000 0.000 0.306 194 T C -2.363 172.419 174.700 0.136 0.000 1.400 194 T CA -0.484 61.672 62.100 0.093 0.000 1.007 194 T CB 1.620 70.532 68.868 0.074 0.000 1.392 194 T HN 0.389 nan 8.240 nan 0.000 0.500 195 D N 0.637 121.163 120.400 0.211 0.000 2.440 195 D HA 0.540 5.180 4.640 0.000 0.000 0.258 195 D C -0.773 175.739 176.300 0.353 0.000 1.092 195 D CA -0.273 53.882 54.000 0.258 0.000 1.016 195 D CB 1.037 41.977 40.800 0.234 0.000 1.141 195 D HN 0.613 nan 8.370 nan 0.000 0.552 196 Y N -2.483 117.868 120.300 0.085 0.000 2.625 196 Y HA 0.584 5.134 4.550 0.000 0.000 0.338 196 Y C -1.738 174.187 175.900 0.042 0.000 1.123 196 Y CA -1.631 56.520 58.100 0.086 0.000 1.046 196 Y CB 0.650 39.156 38.460 0.076 0.000 1.299 196 Y HN 0.053 nan 8.280 nan 0.000 0.464 197 D N 1.906 122.320 120.400 0.024 0.000 2.198 197 D HA 0.402 5.042 4.640 0.000 0.000 0.245 197 D C -0.389 175.804 176.300 -0.178 0.000 1.079 197 D CA -0.068 53.889 54.000 -0.072 0.000 0.854 197 D CB 1.632 42.453 40.800 0.035 0.000 1.148 197 D HN 0.612 nan 8.370 nan 0.000 0.456 198 I N 2.644 123.100 120.570 -0.189 0.000 2.363 198 I HA 0.067 4.238 4.170 0.000 0.000 0.292 198 I C 1.097 177.180 176.117 -0.056 0.000 1.075 198 I CA -0.202 61.010 61.300 -0.146 0.000 1.333 198 I CB 0.299 38.225 38.000 -0.123 0.000 1.415 198 I HN 0.263 nan 8.210 nan 0.000 0.502 199 M N 5.427 125.009 119.600 -0.030 0.000 3.607 199 M HA 0.553 5.033 4.480 0.000 0.000 0.206 199 M C -0.064 176.268 176.300 0.053 0.000 1.314 199 M CA -0.154 55.159 55.300 0.023 0.000 1.526 199 M CB -0.074 32.541 32.600 0.026 0.000 1.101 199 M HN 0.475 nan 8.290 nan 0.000 0.539 200 A N 0.476 123.345 122.820 0.081 0.000 2.260 200 A HA 0.634 4.954 4.320 0.000 0.000 0.314 200 A C 0.782 178.481 177.584 0.191 0.000 1.257 200 A CA -0.782 51.318 52.037 0.105 0.000 0.871 200 A CB 0.825 19.883 19.000 0.095 0.000 1.166 200 A HN 0.608 nan 8.150 nan 0.000 0.522 201 S N 2.098 117.875 115.700 0.129 0.000 2.406 201 S HA -0.016 4.454 4.470 0.000 0.000 0.228 201 S C 0.702 175.397 174.600 0.157 0.000 1.020 201 S CA 0.838 59.134 58.200 0.161 0.000 0.965 201 S CB -0.150 63.101 63.200 0.085 0.000 0.798 201 S HN 0.799 nan 8.310 nan 0.000 0.488 202 N N 0.137 118.795 118.700 -0.070 0.000 2.242 202 N HA 0.289 5.029 4.740 0.000 0.000 0.292 202 N C -2.543 172.637 175.510 -0.551 0.000 1.125 202 N CA -1.691 51.130 53.050 -0.382 0.000 0.783 202 N CB 1.813 40.180 38.487 -0.199 0.000 1.558 202 N HN -0.126 nan 8.380 nan 0.000 0.472 203 P HA -0.085 nan 4.420 nan 0.000 0.220 203 P C 0.585 177.738 177.300 -0.244 0.000 1.148 203 P CA 1.287 64.068 63.100 -0.532 0.000 0.803 203 P CB 0.650 32.057 31.700 -0.489 0.000 0.782 204 E N 0.423 120.493 120.200 -0.216 0.000 2.118 204 E HA -0.178 4.172 4.350 0.000 0.000 0.195 204 E C 1.681 178.227 176.600 -0.090 0.000 0.992 204 E CA 1.244 57.569 56.400 -0.125 0.000 0.804 204 E CB -0.984 28.653 29.700 -0.105 0.000 0.741 204 E HN 0.295 nan 8.360 nan 0.000 0.458 205 D N -0.220 120.125 120.400 -0.092 0.000 2.311 205 D HA -0.144 4.496 4.640 0.000 0.000 0.212 205 D C 1.196 177.474 176.300 -0.037 0.000 0.972 205 D CA 0.846 54.819 54.000 -0.046 0.000 0.887 205 D CB 0.058 40.840 40.800 -0.030 0.000 0.915 205 D HN 0.274 nan 8.370 nan 0.000 0.497 206 L N -1.014 120.174 121.223 -0.058 0.000 2.640 206 L HA 0.264 4.604 4.340 0.000 0.000 0.230 206 L C 1.328 178.169 176.870 -0.047 0.000 1.123 206 L CA 0.053 54.862 54.840 -0.051 0.000 0.900 206 L CB 0.281 42.311 42.059 -0.048 0.000 1.146 206 L HN -0.028 nan 8.230 nan 0.000 0.484 207 G N 1.410 110.181 108.800 -0.049 0.000 2.176 207 G HA2 -0.231 3.729 3.960 0.000 0.000 0.252 207 G HA3 -0.231 3.729 3.960 0.000 0.000 0.252 207 G C 0.092 174.965 174.900 -0.045 0.000 1.024 207 G CA 0.369 45.444 45.100 -0.041 0.000 0.755 207 G HN 0.303 nan 8.290 nan 0.000 0.507 208 V N -4.615 115.264 119.914 -0.058 0.000 3.074 208 V HA 0.959 5.079 4.120 0.000 0.000 0.314 208 V C 0.965 177.015 176.094 -0.074 0.000 1.117 208 V CA -0.107 62.161 62.300 -0.053 0.000 1.014 208 V CB 1.378 33.177 31.823 -0.041 0.000 1.057 208 V HN 1.243 nan 8.190 nan 0.000 0.438 209 A N 0.360 123.144 122.820 -0.061 0.000 2.081 209 A HA 0.388 4.708 4.320 0.000 0.000 0.214 209 A C 0.585 178.121 177.584 -0.081 0.000 1.158 209 A CA 1.428 53.422 52.037 -0.071 0.000 0.724 209 A CB -0.469 18.500 19.000 -0.051 0.000 0.826 209 A HN 1.054 nan 8.150 nan 0.000 0.463 210 D N -2.689 117.678 120.400 -0.054 0.000 2.623 210 D HA 0.533 5.173 4.640 0.000 0.000 0.241 210 D C -1.878 174.445 176.300 0.038 0.000 1.241 210 D CA -0.296 53.696 54.000 -0.013 0.000 0.788 210 D CB 1.455 42.259 40.800 0.006 0.000 1.413 210 D HN 0.016 nan 8.370 nan 0.000 0.429 211 L N 1.419 122.725 121.223 0.138 0.000 2.470 211 L HA 0.534 4.874 4.340 0.000 0.000 0.268 211 L C -1.234 175.721 176.870 0.141 0.000 0.964 211 L CA -0.332 54.595 54.840 0.145 0.000 0.839 211 L CB 1.622 43.823 42.059 0.237 0.000 1.276 211 L HN 0.327 nan 8.230 nan 0.000 0.403 212 K N 5.016 125.460 120.400 0.073 0.000 2.164 212 K HA 0.585 4.906 4.320 0.000 0.000 0.258 212 K C -0.922 175.697 176.600 0.030 0.000 0.951 212 K CA -0.827 55.498 56.287 0.062 0.000 0.844 212 K CB 1.605 34.130 32.500 0.041 0.000 1.099 212 K HN 0.520 nan 8.250 nan 0.000 0.435 213 L N 1.750 122.995 121.223 0.037 0.000 2.578 213 L HA -0.053 4.288 4.340 0.000 0.000 0.279 213 L C 1.366 178.235 176.870 -0.000 0.000 1.227 213 L CA 0.932 55.778 54.840 0.009 0.000 0.900 213 L CB -0.276 41.797 42.059 0.024 0.000 1.144 213 L HN 1.128 nan 8.230 nan 0.000 0.496 214 G N 1.448 110.239 108.800 -0.014 0.000 2.213 214 G HA2 -0.224 3.736 3.960 0.000 0.000 0.236 214 G HA3 -0.224 3.736 3.960 0.000 0.000 0.236 214 G C 0.091 174.982 174.900 -0.015 0.000 0.991 214 G CA -0.244 44.844 45.100 -0.019 0.000 0.629 214 G HN 0.610 nan 8.290 nan 0.000 0.517 215 D N 0.506 120.898 120.400 -0.013 0.000 2.414 215 D HA 0.464 5.104 4.640 0.000 0.000 0.242 215 D C 0.909 177.205 176.300 -0.007 0.000 1.129 215 D CA 0.150 54.144 54.000 -0.009 0.000 0.885 215 D CB 0.805 41.602 40.800 -0.005 0.000 1.198 215 D HN 0.349 nan 8.370 nan 0.000 0.437 216 I N 2.002 122.572 120.570 0.001 0.000 2.331 216 I HA 0.217 4.387 4.170 0.000 0.000 0.292 216 I C 0.248 176.359 176.117 -0.010 0.000 0.998 216 I CA -0.650 60.651 61.300 0.001 0.000 1.267 216 I CB 1.122 39.130 38.000 0.013 0.000 1.386 216 I HN 0.062 nan 8.210 nan 0.000 0.476 217 V N 3.046 122.949 119.914 -0.018 0.000 3.001 217 V HA 0.947 5.067 4.120 0.000 0.000 0.314 217 V C -0.292 175.784 176.094 -0.030 0.000 1.099 217 V CA -0.786 61.496 62.300 -0.030 0.000 0.989 217 V CB 1.744 33.538 31.823 -0.048 0.000 1.040 217 V HN 0.748 nan 8.190 nan 0.000 0.434 218 A N 3.464 126.262 122.820 -0.038 0.000 2.312 218 A HA 0.888 5.208 4.320 0.000 0.000 0.326 218 A C -0.478 177.070 177.584 -0.060 0.000 1.172 218 A CA -0.734 51.281 52.037 -0.038 0.000 0.821 218 A CB 0.625 19.604 19.000 -0.035 0.000 1.166 218 A HN 0.914 nan 8.150 nan 0.000 0.493 219 I N 2.349 122.886 120.570 -0.054 0.000 2.382 219 I HA 0.191 4.361 4.170 0.000 0.000 0.286 219 I C -0.146 175.926 176.117 -0.075 0.000 1.002 219 I CA -0.229 61.014 61.300 -0.094 0.000 1.135 219 I CB 1.631 39.586 38.000 -0.074 0.000 1.288 219 I HN 0.724 nan 8.210 nan 0.000 0.448 220 Q N 5.251 124.987 119.800 -0.106 0.000 2.288 220 Q HA 0.154 4.494 4.340 0.000 0.000 0.254 220 Q C -0.349 175.620 176.000 -0.051 0.000 0.932 220 Q CA -0.332 55.431 55.803 -0.066 0.000 0.902 220 Q CB 0.823 29.528 28.738 -0.055 0.000 1.203 220 Q HN 0.524 nan 8.270 nan 0.000 0.415 221 D N 0.691 121.072 120.400 -0.031 0.000 3.041 221 D HA -0.187 4.453 4.640 0.000 0.000 0.220 221 D C -0.774 175.558 176.300 0.053 0.000 1.157 221 D CA 1.172 55.121 54.000 -0.085 0.000 0.876 221 D CB -1.291 39.442 40.800 -0.111 0.000 1.107 221 D HN 0.627 nan 8.370 nan 0.000 0.422 222 H N 0.151 119.197 119.070 -0.039 0.000 2.505 222 H HA 0.362 4.919 4.556 0.000 0.000 0.338 222 H C -0.399 174.925 175.328 -0.007 0.000 1.057 222 H CA -0.889 55.170 56.048 0.018 0.000 1.202 222 H CB 1.652 31.497 29.762 0.139 0.000 1.466 222 H HN -0.089 nan 8.280 nan 0.000 0.499 223 D N 1.899 122.321 120.400 0.037 0.000 2.198 223 D HA 0.076 4.717 4.640 0.000 0.000 0.245 223 D C -0.064 176.212 176.300 -0.041 0.000 1.079 223 D CA -0.376 53.618 54.000 -0.011 0.000 0.854 223 D CB 0.817 41.596 40.800 -0.035 0.000 1.148 223 D HN 0.466 nan 8.370 nan 0.000 0.456 224 N N 2.549 121.219 118.700 -0.051 0.000 2.480 224 N HA 0.053 4.794 4.740 0.000 0.000 0.281 224 N C 0.347 175.757 175.510 -0.167 0.000 1.381 224 N CA -0.077 52.914 53.050 -0.098 0.000 0.903 224 N CB 0.979 39.434 38.487 -0.053 0.000 1.274 224 N HN 0.247 nan 8.380 nan 0.000 0.505 225 S N -0.047 115.518 115.700 -0.225 0.000 2.382 225 S HA -0.036 4.434 4.470 0.000 0.000 0.228 225 S C 0.727 174.814 174.600 -0.856 0.000 1.027 225 S CA 1.365 59.258 58.200 -0.513 0.000 0.991 225 S CB 0.134 63.012 63.200 -0.537 0.000 0.823 225 S HN 0.426 nan 8.310 nan 0.000 0.469 226 Y N 0.183 120.453 120.300 -0.050 0.000 3.057 226 Y HA 0.495 5.045 4.550 0.000 0.000 0.148 226 Y C 1.670 177.531 175.900 -0.065 0.000 0.877 226 Y CA -0.540 57.530 58.100 -0.049 0.000 1.833 226 Y CB -0.893 37.542 38.460 -0.041 0.000 1.278 226 Y HN 0.176 nan 8.280 nan 0.000 0.357 227 G N 0.829 109.683 108.800 0.090 0.000 2.667 227 G HA2 0.387 4.347 3.960 0.000 0.000 0.250 227 G HA3 0.387 4.347 3.960 0.000 0.000 0.250 227 G C -0.940 173.894 174.900 -0.109 0.000 1.212 227 G CA -0.288 44.801 45.100 -0.017 0.000 0.874 227 G HN 0.069 nan 8.290 nan 0.000 0.561 228 V N 0.720 120.521 119.914 -0.188 0.000 2.465 228 V HA 0.566 4.686 4.120 0.000 0.000 0.279 228 V C 1.197 177.040 176.094 -0.417 0.000 1.045 228 V CA 1.023 63.093 62.300 -0.383 0.000 0.938 228 V CB 0.621 32.129 31.823 -0.525 0.000 0.986 228 V HN 1.772 nan 8.190 nan 0.000 0.467 229 G N 3.870 112.383 108.800 -0.479 0.000 2.142 229 G HA2 -0.228 3.732 3.960 0.000 0.000 0.225 229 G HA3 -0.228 3.732 3.960 0.000 0.000 0.225 229 G C 0.042 174.632 174.900 -0.517 0.000 1.015 229 G CA 0.175 44.962 45.100 -0.521 0.000 0.716 229 G HN 0.874 nan 8.290 nan 0.000 0.508 230 K N 0.527 120.739 120.400 -0.314 0.000 2.402 230 K HA 0.378 4.698 4.320 0.000 0.000 0.285 230 K C 0.318 176.812 176.600 -0.176 0.000 1.054 230 K CA -0.798 55.385 56.287 -0.173 0.000 1.001 230 K CB -0.203 32.249 32.500 -0.080 0.000 0.946 230 K HN 0.359 nan 8.250 nan 0.000 0.473 231 Y N 4.669 124.872 120.300 -0.163 0.000 2.544 231 Y HA 0.148 4.698 4.550 0.000 0.000 0.330 231 Y C -0.293 175.633 175.900 0.044 0.000 1.136 231 Y CA 0.360 58.483 58.100 0.038 0.000 1.417 231 Y CB 0.441 38.958 38.460 0.094 0.000 1.229 231 Y HN 0.691 nan 8.280 nan 0.000 0.532 232 R N 6.053 126.184 120.500 -0.616 0.000 2.518 232 R HA 0.229 4.569 4.340 0.000 0.000 0.287 232 R C -1.459 174.511 176.300 -0.550 0.000 1.135 232 R CA -0.903 54.922 56.100 -0.458 0.000 0.967 232 R CB 0.832 31.028 30.300 -0.172 0.000 1.212 232 R HN 0.728 nan 8.270 nan 0.000 0.422 233 K N 2.443 122.546 120.400 -0.494 0.000 2.453 233 K HA 0.162 4.482 4.320 0.000 0.000 0.280 233 K C 0.752 177.270 176.600 -0.138 0.000 1.045 233 K CA 1.865 57.992 56.287 -0.266 0.000 1.059 233 K CB 0.400 32.865 32.500 -0.058 0.000 0.901 233 K HN 0.816 nan 8.250 nan 0.000 0.475 234 G N 2.046 110.783 108.800 -0.105 0.000 2.213 234 G HA2 -0.277 3.684 3.960 0.000 0.000 0.236 234 G HA3 -0.277 3.684 3.960 0.000 0.000 0.236 234 G C 0.167 175.029 174.900 -0.064 0.000 0.991 234 G CA -0.042 45.019 45.100 -0.065 0.000 0.629 234 G HN 0.923 nan 8.290 nan 0.000 0.517 235 A N -0.542 122.227 122.820 -0.086 0.000 2.366 235 A HA 0.786 5.106 4.320 0.000 0.000 0.249 235 A C 0.282 177.844 177.584 -0.035 0.000 1.084 235 A CA 0.589 52.592 52.037 -0.056 0.000 0.794 235 A CB 1.482 20.448 19.000 -0.056 0.000 1.034 235 A HN 1.756 nan 8.150 nan 0.000 0.491 236 V N 1.007 120.909 119.914 -0.020 0.000 2.888 236 V HA 0.704 4.824 4.120 0.000 0.000 0.309 236 V C -0.464 175.634 176.094 0.006 0.000 1.114 236 V CA -0.227 62.067 62.300 -0.010 0.000 0.940 236 V CB 2.497 34.304 31.823 -0.027 0.000 1.021 236 V HN 1.047 nan 8.190 nan 0.000 0.426 237 S N 6.223 121.938 115.700 0.025 0.000 2.542 237 S HA 0.750 5.220 4.470 0.000 0.000 0.293 237 S C -1.120 173.494 174.600 0.023 0.000 1.089 237 S CA -0.548 57.675 58.200 0.039 0.000 0.961 237 S CB 1.642 64.902 63.200 0.101 0.000 1.062 237 S HN 0.618 nan 8.310 nan 0.000 0.483 238 I N 2.063 122.647 120.570 0.023 0.000 2.441 238 I HA 0.715 4.885 4.170 0.000 0.000 0.295 238 I C 0.668 176.803 176.117 0.030 0.000 0.994 238 I CA -0.289 61.021 61.300 0.017 0.000 1.144 238 I CB 1.108 39.119 38.000 0.018 0.000 1.314 238 I HN 0.787 nan 8.210 nan 0.000 0.445 239 G N 4.247 113.057 108.800 0.018 0.000 2.694 239 G HA2 0.659 4.619 3.960 0.000 0.000 0.290 239 G HA3 0.659 4.619 3.960 0.000 0.000 0.290 239 G C -1.766 173.138 174.900 0.005 0.000 1.386 239 G CA -0.424 44.689 45.100 0.021 0.000 0.872 239 G HN 0.284 nan 8.290 nan 0.000 0.475 240 V N 0.433 120.351 119.914 0.007 0.000 2.495 240 V HA 0.417 4.538 4.120 0.000 0.000 0.298 240 V C 0.159 176.235 176.094 -0.030 0.000 1.031 240 V CA -0.755 61.543 62.300 -0.003 0.000 0.871 240 V CB 1.635 33.466 31.823 0.013 0.000 0.988 240 V HN 0.585 nan 8.190 nan 0.000 0.432 241 V N 5.796 125.681 119.914 -0.048 0.000 2.508 241 V HA 0.136 4.256 4.120 0.000 0.000 0.281 241 V C 0.947 176.990 176.094 -0.085 0.000 1.041 241 V CA 0.635 62.880 62.300 -0.091 0.000 1.016 241 V CB 1.276 33.050 31.823 -0.081 0.000 0.984 241 V HN 0.865 nan 8.190 nan 0.000 0.478 242 V N 1.438 121.270 119.914 -0.137 0.000 3.562 242 V HA 0.412 4.532 4.120 0.000 0.000 0.270 242 V C 0.250 176.325 176.094 -0.032 0.000 1.418 242 V CA 0.656 62.918 62.300 -0.064 0.000 1.033 242 V CB -0.349 31.469 31.823 -0.008 0.000 0.820 242 V HN 1.021 nan 8.190 nan 0.000 0.441 243 H N -0.518 118.492 119.070 -0.099 0.000 2.977 243 H HA 0.822 5.378 4.556 0.000 0.000 0.350 243 H C -0.106 175.134 175.328 -0.147 0.000 1.238 243 H CA -0.267 55.703 56.048 -0.130 0.000 1.124 243 H CB 0.996 30.635 29.762 -0.205 0.000 1.866 243 H HN 0.230 nan 8.280 nan 0.000 0.550 244 S N 0.938 116.715 115.700 0.127 0.000 2.617 244 S HA 0.590 5.060 4.470 0.000 0.000 0.259 244 S C 0.714 175.290 174.600 -0.040 0.000 1.301 244 S CA -0.434 57.771 58.200 0.008 0.000 0.984 244 S CB 0.262 63.482 63.200 0.033 0.000 0.954 244 S HN 1.106 nan 8.310 nan 0.000 0.572 245 A N 0.046 122.723 122.820 -0.239 0.000 2.455 245 A HA 0.462 4.782 4.320 0.000 0.000 0.244 245 A C 0.317 177.821 177.584 -0.133 0.000 1.099 245 A CA -0.268 51.602 52.037 -0.279 0.000 0.786 245 A CB -0.880 17.863 19.000 -0.428 0.000 1.051 245 A HN 1.011 nan 8.150 nan 0.000 0.508 246 C N -0.998 118.237 119.300 -0.109 0.000 2.898 246 C HA 0.532 4.992 4.460 0.000 0.000 0.304 246 C C 1.544 176.534 174.990 -0.001 0.000 1.237 246 C CA 0.035 58.978 59.018 -0.126 0.000 1.529 246 C CB 1.356 28.912 27.740 -0.307 0.000 2.021 246 C HN 1.037 nan 8.230 nan 0.000 0.474 247 V N -0.466 119.463 119.914 0.025 0.000 3.471 247 V HA 0.163 4.283 4.120 0.000 0.000 0.258 247 V C 0.777 176.914 176.094 0.072 0.000 1.192 247 V CA 0.782 63.117 62.300 0.059 0.000 1.116 247 V CB -0.388 31.473 31.823 0.063 0.000 0.792 247 V HN 0.705 nan 8.190 nan 0.000 0.459 248 S N 1.287 117.035 115.700 0.079 0.000 2.632 248 S HA 0.764 5.234 4.470 0.000 0.000 0.271 248 S C 0.464 175.174 174.600 0.184 0.000 1.260 248 S CA 0.078 58.346 58.200 0.114 0.000 1.010 248 S CB 1.321 64.575 63.200 0.090 0.000 0.965 248 S HN 0.904 nan 8.310 nan 0.000 0.534 249 A N 0.732 123.654 122.820 0.169 0.000 2.520 249 A HA 0.498 4.818 4.320 0.000 0.000 0.245 249 A C 1.438 179.137 177.584 0.191 0.000 1.072 249 A CA 0.269 52.395 52.037 0.148 0.000 0.761 249 A CB -1.170 17.894 19.000 0.107 0.000 1.004 249 A HN 1.805 nan 8.150 nan 0.000 0.499 250 G N 1.481 110.349 108.800 0.114 0.000 2.179 250 G HA2 -0.185 3.775 3.960 0.000 0.000 0.260 250 G HA3 -0.185 3.775 3.960 0.000 0.000 0.260 250 G C 0.194 175.043 174.900 -0.085 0.000 0.977 250 G CA 0.573 45.686 45.100 0.021 0.000 0.641 250 G HN 1.054 nan 8.290 nan 0.000 0.533 251 H N -0.300 118.814 119.070 0.073 0.000 2.771 251 H HA 0.709 5.265 4.556 0.000 0.000 0.367 251 H C 0.572 175.896 175.328 -0.007 0.000 1.172 251 H CA 0.251 56.333 56.048 0.056 0.000 1.186 251 H CB 1.963 31.762 29.762 0.062 0.000 1.790 251 H HN 0.909 nan 8.280 nan 0.000 0.556 252 G N 0.448 109.296 108.800 0.080 0.000 2.321 252 G HA2 0.126 4.086 3.960 0.000 0.000 0.296 252 G HA3 0.126 4.086 3.960 0.000 0.000 0.296 252 G C -3.194 171.649 174.900 -0.095 0.000 1.287 252 G CA -1.034 44.053 45.100 -0.022 0.000 0.846 252 G HN 0.228 nan 8.290 nan 0.000 0.508 253 P HA 0.316 nan 4.420 nan 0.000 0.261 253 P C 0.588 177.604 177.300 -0.474 0.000 1.183 253 P CA 0.617 63.494 63.100 -0.372 0.000 0.761 253 P CB 0.724 32.241 31.700 -0.306 0.000 0.785 254 G N 2.441 110.646 108.800 -0.991 0.000 2.444 254 G HA2 0.456 4.416 3.960 0.000 0.000 0.268 254 G HA3 0.456 4.416 3.960 0.000 0.000 0.268 254 G C -0.915 173.782 174.900 -0.338 0.000 1.203 254 G CA -0.281 44.435 45.100 -0.640 0.000 0.835 254 G HN 0.357 nan 8.290 nan 0.000 0.543 255 V N 2.045 121.859 119.914 -0.166 0.000 2.531 255 V HA 0.300 4.420 4.120 0.000 0.000 0.301 255 V C -0.086 176.039 176.094 0.052 0.000 1.034 255 V CA -0.725 61.522 62.300 -0.088 0.000 0.865 255 V CB 1.808 33.539 31.823 -0.154 0.000 0.995 255 V HN 0.536 nan 8.190 nan 0.000 0.424 256 V N 5.712 125.659 119.914 0.055 0.000 2.432 256 V HA 0.295 4.415 4.120 0.000 0.000 0.275 256 V C 0.222 176.367 176.094 0.086 0.000 1.043 256 V CA -0.450 61.907 62.300 0.094 0.000 0.925 256 V CB 1.751 33.617 31.823 0.072 0.000 0.985 256 V HN 0.643 nan 8.190 nan 0.000 0.466 257 V N 6.979 126.959 119.914 0.111 0.000 2.572 257 V HA 0.142 4.262 4.120 0.000 0.000 0.291 257 V C 1.115 177.232 176.094 0.038 0.000 1.039 257 V CA 0.439 62.790 62.300 0.086 0.000 1.055 257 V CB 1.009 32.889 31.823 0.096 0.000 0.969 257 V HN 0.892 nan 8.190 nan 0.000 0.482 258 I N 1.401 121.991 120.570 0.034 0.000 4.187 258 I HA 0.468 4.638 4.170 0.000 0.000 0.326 258 I C 0.450 176.571 176.117 0.007 0.000 1.302 258 I CA 0.437 61.748 61.300 0.020 0.000 1.196 258 I CB 0.532 38.566 38.000 0.056 0.000 1.095 258 I HN 0.561 nan 8.210 nan 0.000 0.411 259 M N 1.182 120.792 119.600 0.018 0.000 2.371 259 M HA 0.510 4.990 4.480 0.000 0.000 0.287 259 M C -1.482 174.814 176.300 -0.007 0.000 1.149 259 M CA -0.189 55.115 55.300 0.007 0.000 0.929 259 M CB 2.576 35.208 32.600 0.053 0.000 1.683 259 M HN 0.045 nan 8.290 nan 0.000 0.470 260 T N 2.468 117.002 114.554 -0.032 0.000 2.932 260 T HA 0.905 5.255 4.350 0.000 0.000 0.318 260 T C -0.796 173.877 174.700 -0.044 0.000 1.265 260 T CA 0.393 62.473 62.100 -0.033 0.000 1.036 260 T CB 1.818 70.659 68.868 -0.045 0.000 1.209 260 T HN 1.099 nan 8.240 nan 0.000 0.484 261 G N 2.607 111.387 108.800 -0.034 0.000 2.356 261 G HA2 0.391 4.351 3.960 0.000 0.000 0.281 261 G HA3 0.391 4.351 3.960 0.000 0.000 0.281 261 G C -1.815 173.068 174.900 -0.029 0.000 1.246 261 G CA -0.473 44.608 45.100 -0.032 0.000 0.889 261 G HN 0.818 nan 8.290 nan 0.000 0.486 262 D N -0.406 119.978 120.400 -0.027 0.000 2.225 262 D HA 0.403 5.043 4.640 0.000 0.000 0.249 262 D C 1.669 177.948 176.300 -0.036 0.000 1.052 262 D CA 0.121 54.104 54.000 -0.029 0.000 0.909 262 D CB 1.478 42.267 40.800 -0.020 0.000 1.186 262 D HN 0.557 nan 8.370 nan 0.000 0.431 263 E N 1.073 121.250 120.200 -0.038 0.000 2.265 263 E HA -0.215 4.135 4.350 0.000 0.000 0.196 263 E C 1.301 177.873 176.600 -0.046 0.000 0.996 263 E CA 1.122 57.496 56.400 -0.043 0.000 0.832 263 E CB -0.178 29.500 29.700 -0.037 0.000 0.756 263 E HN 0.360 nan 8.360 nan 0.000 0.491 264 S N 0.408 116.087 115.700 -0.035 0.000 2.447 264 S HA -0.055 4.415 4.470 0.000 0.000 0.233 264 S C 1.763 176.337 174.600 -0.042 0.000 1.006 264 S CA 0.545 58.726 58.200 -0.032 0.000 0.957 264 S CB 0.080 63.270 63.200 -0.016 0.000 0.773 264 S HN 0.142 nan 8.310 nan 0.000 0.507 265 K N 0.400 120.771 120.400 -0.048 0.000 2.329 265 K HA 0.415 4.735 4.320 0.000 0.000 0.198 265 K C 0.415 176.943 176.600 -0.119 0.000 1.085 265 K CA 0.249 56.500 56.287 -0.061 0.000 0.961 265 K CB 0.205 32.688 32.500 -0.027 0.000 0.971 265 K HN 0.425 nan 8.250 nan 0.000 0.502 266 I N 2.438 122.944 120.570 -0.106 0.000 2.336 266 I HA 0.168 4.338 4.170 0.000 0.000 0.292 266 I C -0.772 175.266 176.117 -0.131 0.000 0.991 266 I CA -0.827 60.401 61.300 -0.120 0.000 1.227 266 I CB 1.078 39.032 38.000 -0.077 0.000 1.366 266 I HN -0.206 nan 8.210 nan 0.000 0.466 267 L N 9.177 130.290 121.223 -0.183 0.000 2.384 267 L HA 0.438 4.778 4.340 0.000 0.000 0.261 267 L C -2.384 174.425 176.870 -0.101 0.000 1.024 267 L CA -1.514 53.218 54.840 -0.179 0.000 0.899 267 L CB 0.922 42.767 42.059 -0.357 0.000 1.243 267 L HN 0.300 nan 8.230 nan 0.000 0.449 268 P HA 0.205 nan 4.420 nan 0.000 0.276 268 P C -0.732 176.567 177.300 -0.002 0.000 1.235 268 P CA -0.224 62.860 63.100 -0.026 0.000 0.772 268 P CB 0.708 32.391 31.700 -0.028 0.000 0.871 269 E N 1.198 121.407 120.200 0.015 0.000 2.145 269 E HA 0.155 4.505 4.350 0.000 0.000 0.262 269 E C -0.561 176.045 176.600 0.009 0.000 0.883 269 E CA -0.598 55.818 56.400 0.026 0.000 0.748 269 E CB 0.970 30.704 29.700 0.058 0.000 1.140 269 E HN 0.401 nan 8.360 nan 0.000 0.417 270 E N 3.530 123.731 120.200 0.002 0.000 2.217 270 E HA 0.197 4.547 4.350 0.000 0.000 0.279 270 E C -0.479 176.118 176.600 -0.004 0.000 1.068 270 E CA -0.477 55.921 56.400 -0.004 0.000 0.882 270 E CB 0.551 30.246 29.700 -0.009 0.000 1.039 270 E HN 0.307 nan 8.360 nan 0.000 0.418 271 V N 1.781 121.693 119.914 -0.004 0.000 3.181 271 V HA 0.380 4.500 4.120 0.000 0.000 0.314 271 V C 0.998 177.088 176.094 -0.008 0.000 1.173 271 V CA -0.481 61.816 62.300 -0.005 0.000 1.052 271 V CB 1.727 33.549 31.823 -0.002 0.000 1.123 271 V HN 0.778 nan 8.190 nan 0.000 0.454 272 E N 0.688 120.882 120.200 -0.009 0.000 2.170 272 E HA 0.003 4.353 4.350 0.000 0.000 0.191 272 E C 0.795 177.387 176.600 -0.014 0.000 0.981 272 E CA 0.510 56.903 56.400 -0.012 0.000 0.830 272 E CB 0.519 30.211 29.700 -0.013 0.000 0.775 272 E HN 0.701 nan 8.360 nan 0.000 0.470 273 R N -0.076 120.417 120.500 -0.013 0.000 2.564 273 R HA 0.559 4.899 4.340 0.000 0.000 0.284 273 R C -1.895 174.400 176.300 -0.009 0.000 1.031 273 R CA -0.069 56.020 56.100 -0.019 0.000 0.904 273 R CB 2.184 32.465 30.300 -0.031 0.000 1.199 273 R HN 0.076 nan 8.270 nan 0.000 0.443 274 A N 4.437 127.250 122.820 -0.010 0.000 2.741 274 A HA 0.326 4.646 4.320 0.000 0.000 0.298 274 A C -1.711 175.875 177.584 0.003 0.000 1.153 274 A CA -0.711 51.335 52.037 0.016 0.000 0.816 274 A CB 0.770 19.782 19.000 0.021 0.000 1.396 274 A HN 0.649 nan 8.150 nan 0.000 0.407 275 N N 2.660 121.341 118.700 -0.032 0.000 2.397 275 N HA 0.259 5.000 4.740 0.000 0.000 0.291 275 N C 0.816 176.250 175.510 -0.127 0.000 1.065 275 N CA -0.421 52.589 53.050 -0.067 0.000 0.884 275 N CB 1.713 40.143 38.487 -0.095 0.000 1.551 275 N HN 0.653 nan 8.380 nan 0.000 0.487 276 I N 1.043 121.594 120.570 -0.031 0.000 2.756 276 I HA -0.129 4.041 4.170 0.000 0.000 0.262 276 I C 1.679 177.705 176.117 -0.152 0.000 1.225 276 I CA 1.085 62.401 61.300 0.026 0.000 1.472 276 I CB -0.255 37.775 38.000 0.050 0.000 1.094 276 I HN 0.380 nan 8.210 nan 0.000 0.454 277 S N 0.989 116.568 115.700 -0.202 0.000 2.442 277 S HA -0.187 4.283 4.470 0.000 0.000 0.236 277 S C 1.416 175.823 174.600 -0.323 0.000 1.007 277 S CA 1.262 59.316 58.200 -0.244 0.000 0.965 277 S CB -0.623 62.461 63.200 -0.193 0.000 0.773 277 S HN 0.493 nan 8.310 nan 0.000 0.504 278 D N 0.904 121.002 120.400 -0.503 0.000 2.263 278 D HA -0.052 4.588 4.640 0.000 0.000 0.208 278 D C 0.698 176.633 176.300 -0.608 0.000 0.971 278 D CA 1.056 54.679 54.000 -0.627 0.000 0.867 278 D CB -0.249 40.046 40.800 -0.841 0.000 0.929 278 D HN 0.691 nan 8.370 nan 0.000 0.492 279 Y N -0.797 119.419 120.300 -0.141 0.000 2.481 279 Y HA 0.275 4.825 4.550 0.000 0.000 0.247 279 Y C 0.544 176.280 175.900 -0.273 0.000 1.151 279 Y CA -0.511 57.487 58.100 -0.169 0.000 1.238 279 Y CB 0.259 38.625 38.460 -0.157 0.000 1.179 279 Y HN -0.188 nan 8.280 nan 0.000 0.524 280 L N 0.000 121.087 121.223 -0.227 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.587 54.840 -0.421 0.000 0.813 280 L CB 0.000 41.807 42.059 -0.419 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502