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 1odk_1_C DATA FIRST_RESID 2 DATA SEQUENCE SPIHVRAHPG DVAERVLLPG DPGRAEWIAK TFLQNPRRYN DHRGLWGYTG DATA SEQUENCE LYKGVPVSVQ TTGMGTPSAA IVVEELVRLG ARVLVRVGTA GAASSDLAPG DATA SEQUENCE ELIVAQGAVP LDGTTRQYLE GRPYAPVPDP EVFRALWRRA EALGYPHRVG DATA SEQUENCE LVASEDAFYA TTPEEARAWA RYGVLAFEME ASALFLLGRM RGVRTGAILA DATA SEQUENCE VSNRIXXXXX PPXEVLQEGV RRMVEVALEA VLEV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.496 174.600 -0.174 0.000 1.055 2 S CA 0.000 58.026 58.200 -0.290 0.000 1.107 2 S CB 0.000 62.920 63.200 -0.467 0.000 0.593 3 P HA 0.344 nan 4.420 nan 0.000 0.269 3 P C 0.885 178.131 177.300 -0.090 0.000 1.217 3 P CA -0.390 62.670 63.100 -0.068 0.000 0.783 3 P CB 0.315 32.000 31.700 -0.024 0.000 0.898 4 I N 0.149 120.683 120.570 -0.060 0.000 2.286 4 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 4 I C 1.566 177.487 176.117 -0.327 0.000 1.104 4 I CA 1.518 62.688 61.300 -0.217 0.000 1.397 4 I CB -0.383 37.449 38.000 -0.280 0.000 1.072 4 I HN 0.478 nan 8.210 nan 0.000 0.417 5 H N -0.688 118.405 119.070 0.037 0.000 2.379 5 H HA 0.188 4.744 4.556 -0.000 0.000 0.308 5 H C 0.569 175.997 175.328 0.167 0.000 1.047 5 H CA 0.228 56.363 56.048 0.144 0.000 1.371 5 H CB -0.133 29.700 29.762 0.118 0.000 1.449 5 H HN -0.087 nan 8.280 nan 0.000 0.564 6 V N 3.489 123.538 119.914 0.225 0.000 2.313 6 V HA 0.126 4.246 4.120 -0.000 0.000 0.252 6 V C 0.211 176.347 176.094 0.070 0.000 1.112 6 V CA -0.085 62.321 62.300 0.178 0.000 0.984 6 V CB -0.046 31.880 31.823 0.170 0.000 1.157 6 V HN 0.324 nan 8.190 nan 0.000 0.493 7 R N 3.449 123.966 120.500 0.028 0.000 4.154 7 R HA 0.475 4.815 4.340 -0.000 0.000 0.186 7 R C 0.412 176.691 176.300 -0.035 0.000 1.750 7 R CA 0.048 56.096 56.100 -0.086 0.000 1.431 7 R CB 0.156 30.350 30.300 -0.177 0.000 1.383 7 R HN 0.732 nan 8.270 nan 0.000 0.788 8 A N 0.840 123.614 122.820 -0.077 0.000 2.347 8 A HA 0.658 4.978 4.320 -0.000 0.000 0.301 8 A C -0.888 176.531 177.584 -0.274 0.000 1.163 8 A CA -0.685 51.327 52.037 -0.042 0.000 0.860 8 A CB 0.924 19.879 19.000 -0.075 0.000 1.367 8 A HN 0.551 nan 8.150 nan 0.000 0.461 9 H N -1.132 117.899 119.070 -0.065 0.000 2.907 9 H HA 0.518 5.074 4.556 -0.000 0.000 0.361 9 H C -2.680 172.600 175.328 -0.080 0.000 1.194 9 H CA -1.678 54.335 56.048 -0.058 0.000 1.152 9 H CB 1.127 30.868 29.762 -0.035 0.000 1.867 9 H HN 0.362 nan 8.280 nan 0.000 0.561 10 P HA 0.052 nan 4.420 nan 0.000 0.261 10 P C 0.651 177.955 177.300 0.007 0.000 1.183 10 P CA 1.734 64.841 63.100 0.011 0.000 0.761 10 P CB 0.436 32.150 31.700 0.023 0.000 0.785 11 G N 3.105 111.889 108.800 -0.026 0.000 2.278 11 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.210 11 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.210 11 G C 0.881 175.756 174.900 -0.041 0.000 1.000 11 G CA 0.025 45.113 45.100 -0.020 0.000 0.635 11 G HN 0.456 nan 8.290 nan 0.000 0.495 12 D N 0.196 120.536 120.400 -0.100 0.000 2.213 12 D HA 0.181 4.821 4.640 -0.000 0.000 0.205 12 D C 1.230 177.325 176.300 -0.341 0.000 0.961 12 D CA 0.950 54.837 54.000 -0.188 0.000 0.853 12 D CB 0.439 41.057 40.800 -0.303 0.000 0.967 12 D HN 0.365 nan 8.370 nan 0.000 0.496 13 V N 1.363 121.075 119.914 -0.337 0.000 2.427 13 V HA 0.554 4.674 4.120 -0.000 0.000 0.286 13 V C 0.424 176.471 176.094 -0.079 0.000 1.034 13 V CA -1.051 61.093 62.300 -0.260 0.000 0.893 13 V CB 1.405 33.068 31.823 -0.267 0.000 0.982 13 V HN 0.062 nan 8.190 nan 0.000 0.452 14 A N 3.184 126.000 122.820 -0.005 0.000 2.287 14 A HA 0.431 4.751 4.320 -0.000 0.000 0.273 14 A C 1.034 178.631 177.584 0.022 0.000 1.091 14 A CA -0.296 51.755 52.037 0.024 0.000 0.817 14 A CB 0.271 19.307 19.000 0.060 0.000 1.069 14 A HN 0.922 nan 8.150 nan 0.000 0.492 15 E N 0.037 120.252 120.200 0.024 0.000 2.153 15 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 15 E C 0.116 176.736 176.600 0.033 0.000 0.988 15 E CA 0.853 57.267 56.400 0.023 0.000 0.811 15 E CB 0.028 29.742 29.700 0.023 0.000 0.746 15 E HN 0.510 nan 8.360 nan 0.000 0.466 16 R N 0.862 121.387 120.500 0.042 0.000 2.265 16 R HA 0.360 4.700 4.340 -0.000 0.000 0.319 16 R C -0.941 175.391 176.300 0.053 0.000 1.006 16 R CA -0.322 55.805 56.100 0.044 0.000 0.880 16 R CB 1.755 32.082 30.300 0.046 0.000 1.077 16 R HN -0.147 nan 8.270 nan 0.000 0.454 17 V N 4.513 124.458 119.914 0.051 0.000 2.841 17 V HA 0.409 4.529 4.120 -0.000 0.000 0.310 17 V C -0.290 175.834 176.094 0.050 0.000 1.090 17 V CA -0.942 61.397 62.300 0.066 0.000 0.930 17 V CB 2.273 34.144 31.823 0.080 0.000 1.014 17 V HN 0.587 nan 8.190 nan 0.000 0.425 18 L N 4.464 125.715 121.223 0.048 0.000 2.322 18 L HA 0.597 4.937 4.340 -0.000 0.000 0.279 18 L C -0.727 176.176 176.870 0.055 0.000 1.036 18 L CA -0.590 54.265 54.840 0.025 0.000 0.807 18 L CB 1.781 43.830 42.059 -0.018 0.000 1.226 18 L HN 0.500 nan 8.230 nan 0.000 0.433 19 L N 5.128 126.377 121.223 0.043 0.000 2.502 19 L HA 0.348 4.688 4.340 -0.000 0.000 0.247 19 L C -2.232 174.658 176.870 0.034 0.000 1.180 19 L CA -1.521 53.348 54.840 0.047 0.000 0.956 19 L CB 1.079 43.160 42.059 0.036 0.000 1.282 19 L HN 0.314 nan 8.230 nan 0.000 0.470 20 P HA 0.146 nan 4.420 nan 0.000 0.276 20 P C 0.502 177.814 177.300 0.020 0.000 1.244 20 P CA -0.228 62.894 63.100 0.036 0.000 0.801 20 P CB 2.058 33.797 31.700 0.065 0.000 1.006 21 G N 0.649 109.445 108.800 -0.006 0.000 2.492 21 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.214 21 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.214 21 G C 0.336 175.209 174.900 -0.045 0.000 1.147 21 G CA 0.326 45.408 45.100 -0.028 0.000 0.809 21 G HN 0.502 nan 8.290 nan 0.000 0.533 22 D N 0.642 121.016 120.400 -0.043 0.000 2.295 22 D HA 0.213 4.853 4.640 -0.000 0.000 0.248 22 D C -1.067 175.200 176.300 -0.055 0.000 1.154 22 D CA -2.346 51.612 54.000 -0.071 0.000 0.857 22 D CB 2.317 43.077 40.800 -0.066 0.000 1.117 22 D HN 0.023 nan 8.370 nan 0.000 0.468 23 P HA -0.060 nan 4.420 nan 0.000 0.220 23 P C 1.263 178.536 177.300 -0.045 0.000 1.148 23 P CA 0.699 63.694 63.100 -0.175 0.000 0.803 23 P CB 0.262 31.569 31.700 -0.655 0.000 0.782 24 G N 0.390 109.127 108.800 -0.105 0.000 2.422 24 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 24 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 24 G C 1.898 176.883 174.900 0.141 0.000 1.140 24 G CA 0.422 45.544 45.100 0.037 0.000 0.775 24 G HN 0.261 nan 8.290 nan 0.000 0.545 25 R N 0.317 120.876 120.500 0.098 0.000 2.119 25 R HA 0.202 4.542 4.340 -0.000 0.000 0.222 25 R C 2.801 179.245 176.300 0.239 0.000 1.088 25 R CA 1.206 57.406 56.100 0.167 0.000 0.984 25 R CB -0.276 30.070 30.300 0.077 0.000 0.884 25 R HN 0.244 nan 8.270 nan 0.000 0.447 26 A N 0.960 123.897 122.820 0.195 0.000 1.902 26 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 26 A C 2.019 179.615 177.584 0.021 0.000 1.181 26 A CA 1.713 53.868 52.037 0.197 0.000 0.623 26 A CB -0.604 18.604 19.000 0.345 0.000 0.818 26 A HN 0.585 nan 8.150 nan 0.000 0.443 27 E N -1.541 118.722 120.200 0.106 0.000 2.051 27 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 27 E C 1.830 178.384 176.600 -0.077 0.000 0.991 27 E CA 1.485 57.796 56.400 -0.150 0.000 0.799 27 E CB -0.335 29.549 29.700 0.307 0.000 0.748 27 E HN 0.756 nan 8.360 nan 0.000 0.449 28 W N 1.399 122.677 121.300 -0.037 0.000 2.335 28 W HA -0.185 4.475 4.660 -0.000 0.000 0.311 28 W C 1.851 178.389 176.519 0.031 0.000 1.213 28 W CA 1.865 59.210 57.345 -0.001 0.000 1.274 28 W CB -0.333 29.148 29.460 0.035 0.000 1.148 28 W HN 0.072 nan 8.180 nan 0.000 0.498 29 I N 0.696 121.311 120.570 0.074 0.000 2.163 29 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 29 I C 2.641 178.695 176.117 -0.104 0.000 1.085 29 I CA 1.665 62.939 61.300 -0.043 0.000 1.347 29 I CB -1.235 36.798 38.000 0.056 0.000 1.044 29 I HN 0.121 nan 8.210 nan 0.000 0.408 30 A N 1.029 123.728 122.820 -0.202 0.000 1.865 30 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 30 A C 2.309 179.785 177.584 -0.180 0.000 1.191 30 A CA 1.837 53.743 52.037 -0.218 0.000 0.623 30 A CB -0.516 18.174 19.000 -0.517 0.000 0.826 30 A HN 0.357 nan 8.150 nan 0.000 0.444 31 K N -1.052 119.201 120.400 -0.245 0.000 2.148 31 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 31 K C 1.959 178.405 176.600 -0.257 0.000 1.050 31 K CA 1.608 57.776 56.287 -0.199 0.000 0.942 31 K CB -0.263 32.139 32.500 -0.164 0.000 0.724 31 K HN 0.481 nan 8.250 nan 0.000 0.446 32 T N 0.219 114.516 114.554 -0.429 0.000 2.894 32 T HA 0.015 4.365 4.350 -0.000 0.000 0.258 32 T C 1.283 175.623 174.700 -0.600 0.000 1.043 32 T CA 0.986 62.699 62.100 -0.646 0.000 1.141 32 T CB -0.048 68.066 68.868 -1.256 0.000 0.873 32 T HN 0.080 nan 8.240 nan 0.000 0.449 33 F N 0.405 120.193 119.950 -0.270 0.000 2.694 33 F HA 0.444 4.971 4.527 -0.000 0.000 0.292 33 F C 0.651 176.484 175.800 0.054 0.000 1.121 33 F CA -0.272 57.682 58.000 -0.076 0.000 1.352 33 F CB 0.108 39.043 39.000 -0.109 0.000 1.107 33 F HN -0.040 nan 8.300 nan 0.000 0.597 34 L N 1.005 122.317 121.223 0.150 0.000 2.360 34 L HA 0.409 4.749 4.340 -0.000 0.000 0.271 34 L C -0.227 176.680 176.870 0.061 0.000 1.057 34 L CA -1.003 53.917 54.840 0.134 0.000 0.803 34 L CB 0.780 42.902 42.059 0.104 0.000 1.207 34 L HN -0.125 nan 8.230 nan 0.000 0.445 35 Q N 1.524 121.363 119.800 0.065 0.000 2.245 35 Q HA 0.157 4.497 4.340 -0.000 0.000 0.256 35 Q C -0.127 175.895 176.000 0.037 0.000 0.942 35 Q CA -0.556 55.265 55.803 0.030 0.000 0.896 35 Q CB 1.208 29.957 28.738 0.019 0.000 1.272 35 Q HN 0.590 nan 8.270 nan 0.000 0.442 36 N N 1.103 119.817 118.700 0.024 0.000 2.714 36 N HA -0.131 4.609 4.740 -0.000 0.000 0.252 36 N C -2.422 173.119 175.510 0.052 0.000 1.014 36 N CA 0.160 53.228 53.050 0.031 0.000 0.735 36 N CB -0.362 38.143 38.487 0.030 0.000 0.924 36 N HN 0.374 nan 8.380 nan 0.000 0.540 37 P HA 0.108 nan 4.420 nan 0.000 0.272 37 P C -0.599 176.769 177.300 0.113 0.000 1.223 37 P CA 0.163 63.317 63.100 0.089 0.000 0.784 37 P CB 0.875 32.605 31.700 0.051 0.000 0.923 38 R N 2.060 122.656 120.500 0.160 0.000 2.564 38 R HA 0.345 4.685 4.340 -0.000 0.000 0.284 38 R C -0.844 175.505 176.300 0.081 0.000 1.031 38 R CA -0.861 55.312 56.100 0.120 0.000 0.904 38 R CB 1.867 32.228 30.300 0.101 0.000 1.199 38 R HN 0.489 nan 8.270 nan 0.000 0.443 39 R N 3.860 124.311 120.500 -0.082 0.000 2.196 39 R HA 0.105 4.444 4.340 -0.000 0.000 0.340 39 R C 0.071 176.174 176.300 -0.328 0.000 1.043 39 R CA -0.149 55.644 56.100 -0.513 0.000 0.883 39 R CB 0.356 30.225 30.300 -0.719 0.000 1.078 39 R HN 0.689 nan 8.270 nan 0.000 0.462 40 Y N 1.733 121.932 120.300 -0.168 0.000 2.500 40 Y HA 0.352 4.902 4.550 -0.000 0.000 0.270 40 Y C -0.332 175.528 175.900 -0.066 0.000 1.134 40 Y CA -0.874 57.181 58.100 -0.074 0.000 1.293 40 Y CB 0.130 38.580 38.460 -0.017 0.000 1.063 40 Y HN 0.458 nan 8.280 nan 0.000 0.534 41 N N 0.058 118.623 118.700 -0.224 0.000 2.367 41 N HA 0.242 4.982 4.740 -0.000 0.000 0.278 41 N C -1.237 174.198 175.510 -0.124 0.000 1.117 41 N CA -0.105 52.927 53.050 -0.031 0.000 0.867 41 N CB 1.614 40.207 38.487 0.177 0.000 1.649 41 N HN 0.190 nan 8.380 nan 0.000 0.479 42 D N -1.117 119.300 120.400 0.028 0.000 2.460 42 D HA 0.037 4.676 4.640 -0.000 0.000 0.263 42 D C -0.300 176.144 176.300 0.240 0.000 1.209 42 D CA -0.137 53.941 54.000 0.131 0.000 0.818 42 D CB -0.375 40.370 40.800 -0.091 0.000 1.239 42 D HN 0.527 nan 8.370 nan 0.000 0.530 43 H N 2.555 121.689 119.070 0.106 0.000 3.094 43 H HA 0.063 4.619 4.556 -0.000 0.000 0.320 43 H C 0.441 175.836 175.328 0.113 0.000 1.000 43 H CA 1.127 57.232 56.048 0.095 0.000 1.413 43 H CB 0.431 30.232 29.762 0.066 0.000 1.405 43 H HN 0.171 nan 8.280 nan 0.000 0.586 44 R N 2.495 122.745 120.500 -0.418 0.000 3.953 44 R HA -0.224 4.116 4.340 -0.000 0.000 0.340 44 R C 1.104 177.365 176.300 -0.065 0.000 1.195 44 R CA 0.891 56.846 56.100 -0.242 0.000 0.929 44 R CB -1.796 28.410 30.300 -0.157 0.000 1.402 44 R HN 1.094 nan 8.270 nan 0.000 0.540 45 G N -0.010 108.800 108.800 0.016 0.000 2.189 45 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.267 45 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.267 45 G C 0.233 175.081 174.900 -0.087 0.000 0.975 45 G CA 0.455 45.527 45.100 -0.045 0.000 0.644 45 G HN 0.309 nan 8.290 nan 0.000 0.537 46 L N 0.774 122.046 121.223 0.082 0.000 2.437 46 L HA 0.262 4.602 4.340 -0.000 0.000 0.243 46 L C 0.523 177.521 176.870 0.213 0.000 1.346 46 L CA -1.040 53.861 54.840 0.102 0.000 1.233 46 L CB -0.435 41.698 42.059 0.123 0.000 1.436 46 L HN 0.117 nan 8.230 nan 0.000 0.416 47 W N 1.705 122.976 121.300 -0.049 0.000 2.443 47 W HA 0.268 4.928 4.660 -0.000 0.000 0.335 47 W C 0.912 177.278 176.519 -0.256 0.000 1.382 47 W CA -0.674 56.564 57.345 -0.177 0.000 1.305 47 W CB 0.059 29.500 29.460 -0.032 0.000 1.283 47 W HN 0.260 nan 8.180 nan 0.000 0.567 48 G N 3.602 112.128 108.800 -0.457 0.000 2.609 48 G HA2 0.648 4.608 3.960 -0.000 0.000 0.308 48 G HA3 0.648 4.608 3.960 -0.000 0.000 0.308 48 G C -2.065 172.022 174.900 -1.355 0.000 1.369 48 G CA -0.557 44.122 45.100 -0.702 0.000 0.958 48 G HN 0.256 nan 8.290 nan 0.000 0.499 49 Y N 0.113 120.143 120.300 -0.450 0.000 2.562 49 Y HA 0.779 5.329 4.550 -0.000 0.000 0.343 49 Y C 0.490 176.463 175.900 0.123 0.000 1.025 49 Y CA -0.951 57.022 58.100 -0.211 0.000 1.082 49 Y CB 2.810 41.230 38.460 -0.067 0.000 1.264 49 Y HN 0.441 nan 8.280 nan 0.000 0.478 50 T N 0.815 115.578 114.554 0.348 0.000 2.971 50 T HA 0.743 5.093 4.350 -0.000 0.000 0.304 50 T C -0.321 174.500 174.700 0.203 0.000 1.038 50 T CA -0.754 61.526 62.100 0.301 0.000 1.007 50 T CB 1.697 70.753 68.868 0.313 0.000 1.055 50 T HN 1.029 nan 8.240 nan 0.000 0.451 51 G N 1.324 110.220 108.800 0.161 0.000 2.682 51 G HA2 0.687 4.646 3.960 -0.000 0.000 0.303 51 G HA3 0.687 4.646 3.960 -0.000 0.000 0.303 51 G C -2.014 172.958 174.900 0.121 0.000 1.341 51 G CA -0.786 44.389 45.100 0.125 0.000 0.784 51 G HN 0.693 nan 8.290 nan 0.000 0.497 52 L N 0.411 121.699 121.223 0.109 0.000 2.322 52 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 52 L C -1.333 175.633 176.870 0.160 0.000 1.014 52 L CA -0.935 53.972 54.840 0.112 0.000 0.815 52 L CB 1.972 44.069 42.059 0.064 0.000 1.247 52 L HN 0.577 nan 8.230 nan 0.000 0.421 53 Y N 3.854 124.180 120.300 0.042 0.000 2.345 53 Y HA 0.245 4.795 4.550 -0.000 0.000 0.331 53 Y C 0.231 176.154 175.900 0.038 0.000 0.959 53 Y CA -1.210 56.919 58.100 0.048 0.000 1.204 53 Y CB 0.770 39.260 38.460 0.050 0.000 1.135 53 Y HN 0.548 nan 8.280 nan 0.000 0.477 54 K N 4.816 124.951 120.400 -0.443 0.000 3.071 54 K HA -0.254 4.066 4.320 -0.000 0.000 0.262 54 K C 0.940 177.463 176.600 -0.128 0.000 0.977 54 K CA 0.962 57.045 56.287 -0.340 0.000 0.721 54 K CB -1.640 30.580 32.500 -0.467 0.000 1.293 54 K HN 1.300 nan 8.250 nan 0.000 0.475 55 G N -1.589 107.173 108.800 -0.063 0.000 2.179 55 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 55 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 55 G C 0.167 175.078 174.900 0.018 0.000 0.977 55 G CA 0.218 45.308 45.100 -0.016 0.000 0.641 55 G HN 0.278 nan 8.290 nan 0.000 0.533 56 V N 1.737 121.679 119.914 0.046 0.000 2.435 56 V HA 0.519 4.639 4.120 -0.000 0.000 0.290 56 V C -1.943 174.212 176.094 0.101 0.000 1.030 56 V CA -1.875 60.469 62.300 0.075 0.000 0.881 56 V CB 1.944 33.824 31.823 0.094 0.000 0.983 56 V HN 0.055 nan 8.190 nan 0.000 0.445 57 P HA 0.257 nan 4.420 nan 0.000 0.267 57 P C -1.004 176.355 177.300 0.098 0.000 1.205 57 P CA 0.141 63.294 63.100 0.087 0.000 0.765 57 P CB 0.676 32.415 31.700 0.065 0.000 0.828 58 V N 3.129 123.111 119.914 0.114 0.000 2.733 58 V HA 0.312 4.432 4.120 -0.000 0.000 0.306 58 V C -0.171 175.999 176.094 0.127 0.000 1.084 58 V CA -0.459 61.903 62.300 0.102 0.000 0.905 58 V CB 2.326 34.200 31.823 0.085 0.000 1.010 58 V HN 0.385 nan 8.190 nan 0.000 0.424 59 S N 2.565 118.347 115.700 0.136 0.000 2.608 59 S HA 0.779 5.249 4.470 -0.000 0.000 0.291 59 S C -0.520 174.191 174.600 0.186 0.000 1.146 59 S CA -0.619 57.711 58.200 0.216 0.000 1.043 59 S CB 1.937 65.287 63.200 0.249 0.000 1.037 59 S HN 0.515 nan 8.310 nan 0.000 0.520 60 V N 2.974 123.032 119.914 0.239 0.000 2.419 60 V HA 0.425 4.545 4.120 -0.000 0.000 0.287 60 V C -0.684 175.562 176.094 0.252 0.000 1.017 60 V CA -0.617 61.802 62.300 0.198 0.000 0.844 60 V CB 1.196 33.116 31.823 0.162 0.000 1.011 60 V HN 0.777 nan 8.190 nan 0.000 0.429 61 Q N 2.919 122.843 119.800 0.208 0.000 2.333 61 Q HA 0.500 4.840 4.340 -0.000 0.000 0.268 61 Q C -0.155 175.934 176.000 0.148 0.000 1.007 61 Q CA -0.125 55.798 55.803 0.200 0.000 0.810 61 Q CB 1.796 30.671 28.738 0.230 0.000 1.264 61 Q HN 0.745 nan 8.270 nan 0.000 0.452 62 T N 3.083 117.726 114.554 0.147 0.000 2.902 62 T HA 0.117 4.467 4.350 -0.000 0.000 0.301 62 T C 1.072 175.808 174.700 0.059 0.000 1.012 62 T CA 0.752 62.907 62.100 0.092 0.000 1.151 62 T CB 0.642 69.551 68.868 0.069 0.000 0.946 62 T HN 0.803 nan 8.240 nan 0.000 0.542 63 T N 0.038 114.607 114.554 0.026 0.000 3.023 63 T HA 0.487 4.837 4.350 -0.000 0.000 0.249 63 T C 1.160 175.850 174.700 -0.017 0.000 1.050 63 T CA 0.353 62.458 62.100 0.009 0.000 1.088 63 T CB -0.182 68.685 68.868 -0.003 0.000 0.946 63 T HN 1.170 nan 8.240 nan 0.000 0.480 64 G N 1.593 110.373 108.800 -0.035 0.000 2.698 64 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.225 64 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.225 64 G C -0.680 174.183 174.900 -0.061 0.000 1.345 64 G CA -0.438 44.628 45.100 -0.056 0.000 0.871 64 G HN 0.578 nan 8.290 nan 0.000 0.540 65 M N 0.933 120.491 119.600 -0.070 0.000 2.336 65 M HA 0.583 5.063 4.480 -0.000 0.000 0.342 65 M C 0.638 176.905 176.300 -0.055 0.000 1.128 65 M CA 0.583 55.839 55.300 -0.073 0.000 1.016 65 M CB 1.428 33.965 32.600 -0.104 0.000 1.665 65 M HN 2.575 nan 8.290 nan 0.000 0.445 66 G N 1.066 109.839 108.800 -0.044 0.000 2.712 66 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 66 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 66 G C 0.304 175.184 174.900 -0.032 0.000 1.181 66 G CA -0.281 44.800 45.100 -0.030 0.000 0.762 66 G HN 0.901 nan 8.290 nan 0.000 0.641 67 T N -1.247 113.292 114.554 -0.026 0.000 2.881 67 T HA -0.001 4.349 4.350 -0.000 0.000 0.270 67 T C 0.099 174.794 174.700 -0.007 0.000 1.068 67 T CA 2.050 64.139 62.100 -0.019 0.000 1.131 67 T CB -0.626 68.235 68.868 -0.010 0.000 0.871 67 T HN 0.411 nan 8.240 nan 0.000 0.479 68 P HA -0.033 nan 4.420 nan 0.000 0.216 68 P C 2.081 179.353 177.300 -0.047 0.000 1.153 68 P CA 1.081 64.163 63.100 -0.030 0.000 0.848 68 P CB -0.225 31.453 31.700 -0.038 0.000 0.787 69 S N -0.983 114.687 115.700 -0.050 0.000 2.368 69 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 69 S C 1.968 176.538 174.600 -0.050 0.000 1.029 69 S CA 1.253 59.415 58.200 -0.064 0.000 0.988 69 S CB -1.019 62.150 63.200 -0.051 0.000 0.838 69 S HN 0.033 nan 8.310 nan 0.000 0.462 70 A N 1.277 124.077 122.820 -0.033 0.000 1.902 70 A HA 0.215 4.535 4.320 -0.000 0.000 0.217 70 A C 2.421 180.000 177.584 -0.008 0.000 1.181 70 A CA 1.777 53.800 52.037 -0.023 0.000 0.623 70 A CB -1.283 17.697 19.000 -0.034 0.000 0.818 70 A HN 0.708 nan 8.150 nan 0.000 0.443 71 A N -0.045 122.781 122.820 0.010 0.000 1.902 71 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 71 A C 2.122 179.727 177.584 0.034 0.000 1.181 71 A CA 1.476 53.547 52.037 0.057 0.000 0.623 71 A CB -0.591 18.509 19.000 0.167 0.000 0.818 71 A HN 0.491 nan 8.150 nan 0.000 0.443 72 I N -0.446 120.108 120.570 -0.028 0.000 2.127 72 I HA -0.249 3.921 4.170 -0.000 0.000 0.241 72 I C 2.391 178.486 176.117 -0.037 0.000 1.075 72 I CA 1.435 62.680 61.300 -0.093 0.000 1.334 72 I CB -0.323 37.496 38.000 -0.302 0.000 1.040 72 I HN 0.172 nan 8.210 nan 0.000 0.405 73 V N 0.257 120.159 119.914 -0.020 0.000 2.343 73 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 73 V C 2.388 178.505 176.094 0.038 0.000 1.051 73 V CA 1.560 63.878 62.300 0.029 0.000 1.036 73 V CB -0.437 31.409 31.823 0.038 0.000 0.654 73 V HN 0.241 nan 8.190 nan 0.000 0.451 74 V N -0.319 119.610 119.914 0.025 0.000 2.295 74 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 74 V C 2.593 178.700 176.094 0.022 0.000 1.049 74 V CA 1.879 64.193 62.300 0.024 0.000 1.024 74 V CB -0.627 31.202 31.823 0.010 0.000 0.648 74 V HN 0.562 nan 8.190 nan 0.000 0.447 75 E N 0.047 120.262 120.200 0.025 0.000 2.085 75 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 75 E C 2.216 178.835 176.600 0.031 0.000 0.994 75 E CA 1.605 58.023 56.400 0.030 0.000 0.801 75 E CB -0.164 29.572 29.700 0.059 0.000 0.743 75 E HN 0.703 nan 8.360 nan 0.000 0.453 76 E N 0.468 120.691 120.200 0.040 0.000 2.107 76 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 76 E C 2.355 178.966 176.600 0.020 0.000 0.982 76 E CA 0.370 56.793 56.400 0.038 0.000 0.809 76 E CB -0.018 29.722 29.700 0.067 0.000 0.756 76 E HN 0.159 nan 8.360 nan 0.000 0.459 77 L N 0.451 121.691 121.223 0.028 0.000 2.017 77 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 77 L C 2.442 179.315 176.870 0.004 0.000 1.073 77 L CA 0.790 55.641 54.840 0.018 0.000 0.745 77 L CB -0.346 41.738 42.059 0.042 0.000 0.894 77 L HN 0.072 nan 8.230 nan 0.000 0.432 78 V N -0.425 119.494 119.914 0.010 0.000 2.332 78 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 78 V C 2.687 178.780 176.094 -0.002 0.000 1.055 78 V CA 1.532 63.835 62.300 0.005 0.000 1.038 78 V CB -0.660 31.166 31.823 0.004 0.000 0.651 78 V HN 0.414 nan 8.190 nan 0.000 0.450 79 R N -0.277 120.222 120.500 -0.002 0.000 2.120 79 R HA -0.003 4.337 4.340 -0.000 0.000 0.234 79 R C 2.039 178.328 176.300 -0.019 0.000 1.123 79 R CA 1.162 57.258 56.100 -0.007 0.000 0.975 79 R CB -0.702 29.595 30.300 -0.004 0.000 0.866 79 R HN 0.455 nan 8.270 nan 0.000 0.446 80 L N -0.877 120.328 121.223 -0.031 0.000 2.552 80 L HA 0.088 4.428 4.340 -0.000 0.000 0.227 80 L C 1.260 178.103 176.870 -0.046 0.000 1.146 80 L CA 0.794 55.603 54.840 -0.053 0.000 0.858 80 L CB 0.064 42.069 42.059 -0.091 0.000 0.969 80 L HN 0.419 nan 8.230 nan 0.000 0.451 81 G N -0.930 107.854 108.800 -0.027 0.000 2.260 81 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.179 81 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.179 81 G C 0.367 175.262 174.900 -0.008 0.000 1.002 81 G CA -0.250 44.840 45.100 -0.018 0.000 0.677 81 G HN 0.360 nan 8.290 nan 0.000 0.486 82 A N 0.376 123.193 122.820 -0.005 0.000 2.511 82 A HA 0.657 4.977 4.320 -0.000 0.000 0.242 82 A C 1.359 178.952 177.584 0.015 0.000 1.069 82 A CA 0.762 52.806 52.037 0.011 0.000 0.763 82 A CB 0.303 19.316 19.000 0.021 0.000 1.001 82 A HN 0.283 nan 8.150 nan 0.000 0.498 83 R N 1.042 121.555 120.500 0.021 0.000 2.576 83 R HA 0.200 4.540 4.340 -0.000 0.000 0.237 83 R C -0.866 175.452 176.300 0.029 0.000 0.917 83 R CA 0.434 56.547 56.100 0.022 0.000 1.002 83 R CB 0.554 30.864 30.300 0.018 0.000 1.428 83 R HN 0.474 nan 8.270 nan 0.000 0.603 84 V N 2.899 122.833 119.914 0.035 0.000 2.419 84 V HA 0.405 4.525 4.120 -0.000 0.000 0.287 84 V C -1.162 174.960 176.094 0.047 0.000 1.017 84 V CA -0.749 61.575 62.300 0.041 0.000 0.844 84 V CB 1.795 33.640 31.823 0.038 0.000 1.011 84 V HN -0.065 nan 8.190 nan 0.000 0.429 85 L N 5.778 127.036 121.223 0.059 0.000 2.349 85 L HA 0.702 5.042 4.340 -0.000 0.000 0.278 85 L C -0.338 176.580 176.870 0.079 0.000 0.996 85 L CA -0.427 54.451 54.840 0.064 0.000 0.825 85 L CB 2.031 44.128 42.059 0.063 0.000 1.243 85 L HN 0.352 nan 8.230 nan 0.000 0.412 86 V N 3.154 123.106 119.914 0.063 0.000 2.378 86 V HA 0.471 4.591 4.120 -0.000 0.000 0.288 86 V C 0.181 176.306 176.094 0.051 0.000 1.016 86 V CA -0.744 61.598 62.300 0.070 0.000 0.840 86 V CB 1.628 33.478 31.823 0.046 0.000 0.994 86 V HN 0.743 nan 8.190 nan 0.000 0.431 87 R N 4.250 124.784 120.500 0.057 0.000 2.438 87 R HA 0.595 4.935 4.340 -0.000 0.000 0.287 87 R C -0.787 175.525 176.300 0.019 0.000 1.077 87 R CA -0.211 55.902 56.100 0.021 0.000 1.034 87 R CB 1.224 31.511 30.300 -0.020 0.000 0.993 87 R HN 0.631 nan 8.270 nan 0.000 0.459 88 V N 1.184 121.103 119.914 0.008 0.000 2.638 88 V HA 0.968 5.088 4.120 -0.000 0.000 0.306 88 V C -0.058 176.037 176.094 0.001 0.000 1.052 88 V CA -0.049 62.254 62.300 0.005 0.000 0.885 88 V CB 1.358 33.179 31.823 -0.003 0.000 0.999 88 V HN 1.014 nan 8.190 nan 0.000 0.424 89 G N 2.590 111.388 108.800 -0.003 0.000 2.427 89 G HA2 0.700 4.660 3.960 -0.000 0.000 0.306 89 G HA3 0.700 4.660 3.960 -0.000 0.000 0.306 89 G C -0.575 174.319 174.900 -0.011 0.000 1.280 89 G CA 0.114 45.208 45.100 -0.010 0.000 0.837 89 G HN 1.368 nan 8.290 nan 0.000 0.482 90 T N -2.204 112.343 114.554 -0.012 0.000 2.948 90 T HA 0.920 5.270 4.350 -0.000 0.000 0.285 90 T C -0.028 174.681 174.700 0.014 0.000 1.019 90 T CA 0.123 62.221 62.100 -0.003 0.000 1.013 90 T CB 1.833 70.695 68.868 -0.009 0.000 1.117 90 T HN 2.207 nan 8.240 nan 0.000 0.533 91 A N -0.216 122.621 122.820 0.028 0.000 2.606 91 A HA 0.822 5.142 4.320 -0.000 0.000 0.293 91 A C -0.181 177.440 177.584 0.061 0.000 1.082 91 A CA -0.655 51.412 52.037 0.050 0.000 0.685 91 A CB 1.175 20.194 19.000 0.032 0.000 1.284 91 A HN 1.367 nan 8.150 nan 0.000 0.408 92 G N 0.619 109.471 108.800 0.087 0.000 2.319 92 G HA2 0.662 4.622 3.960 -0.000 0.000 0.308 92 G HA3 0.662 4.622 3.960 -0.000 0.000 0.308 92 G C 0.313 175.271 174.900 0.097 0.000 1.117 92 G CA 0.364 45.502 45.100 0.063 0.000 0.903 92 G HN 1.679 nan 8.290 nan 0.000 0.436 93 A N 1.951 124.811 122.820 0.066 0.000 2.546 93 A HA 0.505 4.825 4.320 -0.000 0.000 0.243 93 A C 1.516 179.168 177.584 0.113 0.000 1.063 93 A CA 0.596 52.680 52.037 0.078 0.000 0.757 93 A CB 0.575 19.603 19.000 0.046 0.000 0.991 93 A HN 1.518 nan 8.150 nan 0.000 0.503 94 A N 2.354 125.274 122.820 0.165 0.000 1.997 94 A HA 0.347 4.667 4.320 -0.000 0.000 0.212 94 A C 1.435 179.104 177.584 0.141 0.000 1.178 94 A CA 1.085 53.257 52.037 0.225 0.000 0.698 94 A CB -0.463 18.757 19.000 0.367 0.000 0.842 94 A HN 1.243 nan 8.150 nan 0.000 0.458 95 S N -0.531 115.229 115.700 0.101 0.000 2.730 95 S HA 0.431 4.901 4.470 -0.000 0.000 0.284 95 S C 0.797 175.425 174.600 0.046 0.000 1.153 95 S CA 0.152 58.393 58.200 0.070 0.000 0.995 95 S CB 1.399 64.633 63.200 0.056 0.000 1.058 95 S HN 0.602 nan 8.310 nan 0.000 0.552 96 S N -0.832 114.888 115.700 0.034 0.000 2.556 96 S HA 0.038 4.508 4.470 -0.000 0.000 0.216 96 S C 0.699 175.309 174.600 0.018 0.000 0.970 96 S CA 0.221 58.435 58.200 0.023 0.000 0.912 96 S CB -0.514 62.697 63.200 0.018 0.000 0.790 96 S HN 0.814 nan 8.310 nan 0.000 0.504 97 D N 1.301 121.712 120.400 0.018 0.000 2.349 97 D HA 0.105 4.745 4.640 -0.000 0.000 0.215 97 D C 0.393 176.700 176.300 0.010 0.000 1.016 97 D CA -0.099 53.908 54.000 0.012 0.000 0.870 97 D CB -0.269 40.536 40.800 0.009 0.000 0.917 97 D HN 0.386 nan 8.370 nan 0.000 0.524 98 L N 0.884 122.116 121.223 0.015 0.000 2.275 98 L HA 0.584 4.923 4.340 -0.000 0.000 0.288 98 L C 0.121 176.999 176.870 0.013 0.000 1.046 98 L CA -0.941 53.907 54.840 0.014 0.000 0.805 98 L CB 1.568 43.639 42.059 0.020 0.000 1.193 98 L HN -0.027 nan 8.230 nan 0.000 0.426 99 A N 5.512 128.339 122.820 0.011 0.000 2.312 99 A HA 0.739 5.059 4.320 -0.000 0.000 0.326 99 A C -2.472 175.117 177.584 0.007 0.000 1.172 99 A CA -1.743 50.299 52.037 0.009 0.000 0.821 99 A CB 0.628 19.633 19.000 0.008 0.000 1.166 99 A HN 0.421 nan 8.150 nan 0.000 0.493 100 P HA 0.239 nan 4.420 nan 0.000 0.264 100 P C 1.114 178.411 177.300 -0.005 0.000 1.183 100 P CA 2.117 65.217 63.100 0.001 0.000 0.763 100 P CB 0.662 32.361 31.700 -0.002 0.000 0.807 101 G N 1.454 110.249 108.800 -0.009 0.000 2.268 101 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.240 101 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.240 101 G C 0.326 175.220 174.900 -0.009 0.000 1.010 101 G CA 0.035 45.125 45.100 -0.017 0.000 0.618 101 G HN 0.623 nan 8.290 nan 0.000 0.516 102 E N 0.634 120.837 120.200 0.004 0.000 2.415 102 E HA 0.455 4.805 4.350 -0.000 0.000 0.262 102 E C 0.626 177.242 176.600 0.026 0.000 1.038 102 E CA -0.385 56.026 56.400 0.018 0.000 0.921 102 E CB 0.190 29.901 29.700 0.018 0.000 0.950 102 E HN 0.398 nan 8.360 nan 0.000 0.438 103 L N 4.722 125.976 121.223 0.052 0.000 2.357 103 L HA 0.444 4.784 4.340 -0.000 0.000 0.273 103 L C -0.049 176.860 176.870 0.065 0.000 1.080 103 L CA -0.632 54.246 54.840 0.063 0.000 0.803 103 L CB 0.903 43.021 42.059 0.097 0.000 1.174 103 L HN 0.517 nan 8.230 nan 0.000 0.443 104 I N 2.464 123.061 120.570 0.045 0.000 2.478 104 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 104 I C -0.678 175.460 176.117 0.034 0.000 1.042 104 I CA -0.659 60.659 61.300 0.029 0.000 1.067 104 I CB 2.294 40.304 38.000 0.017 0.000 1.233 104 I HN 0.181 nan 8.210 nan 0.000 0.431 105 V N 5.835 125.757 119.914 0.014 0.000 2.348 105 V HA 0.360 4.480 4.120 -0.000 0.000 0.270 105 V C 0.780 176.947 176.094 0.121 0.000 1.037 105 V CA -0.597 61.723 62.300 0.034 0.000 0.872 105 V CB 1.198 32.959 31.823 -0.103 0.000 1.002 105 V HN 0.825 nan 8.190 nan 0.000 0.464 106 A N 4.105 127.034 122.820 0.183 0.000 2.476 106 A HA 0.159 4.479 4.320 -0.000 0.000 0.275 106 A C 1.162 178.860 177.584 0.190 0.000 1.133 106 A CA 0.022 52.181 52.037 0.203 0.000 0.797 106 A CB 0.123 19.294 19.000 0.285 0.000 1.081 106 A HN 0.948 nan 8.150 nan 0.000 0.510 107 Q N 2.572 122.394 119.800 0.036 0.000 2.331 107 Q HA 0.256 4.596 4.340 -0.000 0.000 0.203 107 Q C 0.669 176.448 176.000 -0.370 0.000 0.944 107 Q CA 1.037 56.623 55.803 -0.362 0.000 0.892 107 Q CB 0.161 28.747 28.738 -0.253 0.000 0.983 107 Q HN 0.947 nan 8.270 nan 0.000 0.482 108 G N -0.718 108.025 108.800 -0.095 0.000 2.523 108 G HA2 0.579 4.539 3.960 -0.000 0.000 0.291 108 G HA3 0.579 4.539 3.960 -0.000 0.000 0.291 108 G C -2.023 172.960 174.900 0.140 0.000 1.450 108 G CA -0.268 44.825 45.100 -0.012 0.000 0.790 108 G HN 0.162 nan 8.290 nan 0.000 0.496 109 A N 0.110 123.029 122.820 0.166 0.000 2.357 109 A HA 0.686 5.006 4.320 -0.000 0.000 0.295 109 A C -0.273 177.278 177.584 -0.055 0.000 1.121 109 A CA -0.495 51.554 52.037 0.020 0.000 0.742 109 A CB 1.539 20.512 19.000 -0.044 0.000 1.181 109 A HN 1.452 nan 8.150 nan 0.000 0.454 110 V N 5.115 124.931 119.914 -0.165 0.000 2.493 110 V HA 0.167 4.287 4.120 -0.000 0.000 0.292 110 V C -1.717 174.264 176.094 -0.187 0.000 1.016 110 V CA -0.398 61.780 62.300 -0.203 0.000 1.097 110 V CB 0.814 32.389 31.823 -0.412 0.000 0.947 110 V HN 0.766 nan 8.190 nan 0.000 0.479 111 P HA 0.220 nan 4.420 nan 0.000 0.256 111 P C 0.112 177.380 177.300 -0.054 0.000 1.689 111 P CA -0.002 63.073 63.100 -0.042 0.000 1.124 111 P CB 0.366 32.095 31.700 0.049 0.000 1.766 112 L N 1.921 123.082 121.223 -0.102 0.000 2.685 112 L HA 0.166 4.506 4.340 -0.000 0.000 0.233 112 L C 1.099 177.960 176.870 -0.015 0.000 1.173 112 L CA -0.055 54.749 54.840 -0.061 0.000 0.961 112 L CB -0.257 41.736 42.059 -0.111 0.000 1.217 112 L HN 0.301 nan 8.230 nan 0.000 0.478 113 D N -0.773 119.619 120.400 -0.014 0.000 2.268 113 D HA 0.164 4.804 4.640 -0.000 0.000 0.249 113 D C 0.915 177.221 176.300 0.011 0.000 1.008 113 D CA -0.410 53.590 54.000 -0.000 0.000 0.939 113 D CB 2.293 43.089 40.800 -0.008 0.000 1.170 113 D HN -0.042 nan 8.370 nan 0.000 0.468 114 G N -0.095 108.709 108.800 0.007 0.000 2.623 114 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.214 114 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.214 114 G C 1.219 176.116 174.900 -0.006 0.000 1.138 114 G CA 0.485 45.587 45.100 0.002 0.000 0.794 114 G HN 0.552 nan 8.290 nan 0.000 0.535 115 T N 1.381 115.938 114.554 0.006 0.000 2.701 115 T HA -0.150 4.200 4.350 -0.000 0.000 0.263 115 T C 2.898 177.664 174.700 0.111 0.000 1.040 115 T CA 2.106 64.216 62.100 0.018 0.000 1.147 115 T CB -0.620 68.281 68.868 0.055 0.000 0.865 115 T HN 0.519 nan 8.240 nan 0.000 0.426 116 T N 1.142 115.766 114.554 0.117 0.000 2.788 116 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 116 T C 1.988 176.740 174.700 0.088 0.000 1.044 116 T CA 1.097 63.274 62.100 0.128 0.000 1.139 116 T CB -0.334 68.574 68.868 0.066 0.000 0.867 116 T HN 0.286 nan 8.240 nan 0.000 0.454 117 R N 0.887 121.417 120.500 0.050 0.000 2.091 117 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 117 R C 2.744 179.051 176.300 0.012 0.000 1.136 117 R CA 1.765 57.883 56.100 0.029 0.000 0.959 117 R CB -0.346 29.966 30.300 0.020 0.000 0.856 117 R HN 0.636 nan 8.270 nan 0.000 0.437 118 Q N -0.751 119.037 119.800 -0.020 0.000 2.046 118 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 118 Q C 1.729 177.693 176.000 -0.061 0.000 0.975 118 Q CA 1.670 57.425 55.803 -0.078 0.000 0.836 118 Q CB -0.143 28.492 28.738 -0.172 0.000 0.896 118 Q HN 0.488 nan 8.270 nan 0.000 0.428 119 Y N 0.157 120.426 120.300 -0.052 0.000 2.181 119 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 119 Y C 1.891 177.741 175.900 -0.082 0.000 1.146 119 Y CA 0.937 58.996 58.100 -0.068 0.000 1.164 119 Y CB 0.167 38.575 38.460 -0.088 0.000 0.982 119 Y HN 0.137 nan 8.280 nan 0.000 0.515 120 L N -0.229 121.038 121.223 0.074 0.000 2.558 120 L HA -0.025 4.315 4.340 -0.000 0.000 0.225 120 L C 0.324 177.200 176.870 0.010 0.000 1.128 120 L CA 0.518 55.355 54.840 -0.004 0.000 0.868 120 L CB -0.273 41.761 42.059 -0.041 0.000 1.006 120 L HN 0.210 nan 8.230 nan 0.000 0.454 121 E N -0.140 120.068 120.200 0.014 0.000 2.476 121 E HA -0.276 4.074 4.350 -0.000 0.000 0.251 121 E C 1.141 177.748 176.600 0.012 0.000 1.130 121 E CA 0.224 56.628 56.400 0.007 0.000 0.736 121 E CB -1.712 27.993 29.700 0.007 0.000 1.298 121 E HN 0.675 nan 8.360 nan 0.000 0.400 122 G N 0.028 108.838 108.800 0.016 0.000 2.184 122 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.264 122 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.264 122 G C 0.338 175.259 174.900 0.034 0.000 0.975 122 G CA 0.647 45.761 45.100 0.024 0.000 0.642 122 G HN 0.307 nan 8.290 nan 0.000 0.536 123 R N 0.709 121.231 120.500 0.036 0.000 2.582 123 R HA 0.448 4.788 4.340 -0.000 0.000 0.271 123 R C -2.130 174.219 176.300 0.080 0.000 1.078 123 R CA -1.397 54.733 56.100 0.050 0.000 1.127 123 R CB 0.174 30.502 30.300 0.046 0.000 1.038 123 R HN 0.131 nan 8.270 nan 0.000 0.500 124 P HA 0.054 nan 4.420 nan 0.000 0.272 124 P C -1.435 175.992 177.300 0.210 0.000 1.230 124 P CA 0.097 63.267 63.100 0.117 0.000 0.788 124 P CB 0.387 32.135 31.700 0.080 0.000 0.949 125 Y N -0.267 120.044 120.300 0.018 0.000 2.677 125 Y HA 0.535 5.085 4.550 -0.000 0.000 0.334 125 Y C -1.678 174.229 175.900 0.011 0.000 1.196 125 Y CA -1.075 57.033 58.100 0.014 0.000 1.059 125 Y CB 1.111 39.582 38.460 0.018 0.000 1.315 125 Y HN 0.412 nan 8.280 nan 0.000 0.455 126 A N 4.537 126.941 122.820 -0.694 0.000 2.709 126 A HA 0.631 4.951 4.320 -0.000 0.000 0.332 126 A C -3.022 174.233 177.584 -0.549 0.000 1.241 126 A CA -1.687 50.083 52.037 -0.444 0.000 0.782 126 A CB -0.023 18.775 19.000 -0.337 0.000 1.109 126 A HN 0.370 nan 8.150 nan 0.000 0.472 127 P HA 0.268 nan 4.420 nan 0.000 0.265 127 P C -0.238 177.110 177.300 0.081 0.000 1.222 127 P CA 0.306 63.495 63.100 0.149 0.000 0.767 127 P CB 0.846 32.737 31.700 0.319 0.000 0.801 128 V N 2.157 121.989 119.914 -0.137 0.000 3.007 128 V HA 0.766 4.886 4.120 -0.000 0.000 0.311 128 V C -2.583 172.943 176.094 -0.947 0.000 1.120 128 V CA -2.936 59.047 62.300 -0.528 0.000 0.980 128 V CB 2.362 33.940 31.823 -0.408 0.000 1.033 128 V HN 0.260 nan 8.190 nan 0.000 0.429 129 P HA 0.200 nan 4.420 nan 0.000 0.277 129 P C -0.786 176.275 177.300 -0.398 0.000 1.276 129 P CA 0.033 62.503 63.100 -1.049 0.000 0.788 129 P CB 0.660 31.895 31.700 -0.774 0.000 1.114 130 D N 0.099 120.399 120.400 -0.168 0.000 2.389 130 D HA 0.044 4.684 4.640 -0.000 0.000 0.247 130 D C -1.120 175.174 176.300 -0.011 0.000 1.128 130 D CA -1.702 52.261 54.000 -0.062 0.000 0.884 130 D CB 0.422 41.222 40.800 -0.000 0.000 1.194 130 D HN 0.127 nan 8.370 nan 0.000 0.441 131 P HA -0.191 nan 4.420 nan 0.000 0.215 131 P C 0.764 178.156 177.300 0.153 0.000 1.153 131 P CA 1.130 64.283 63.100 0.088 0.000 0.853 131 P CB 0.264 31.990 31.700 0.043 0.000 0.788 132 E N -0.185 120.066 120.200 0.085 0.000 2.072 132 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 132 E C 2.257 178.903 176.600 0.077 0.000 0.985 132 E CA 0.816 57.257 56.400 0.069 0.000 0.801 132 E CB -0.944 28.779 29.700 0.039 0.000 0.750 132 E HN 0.133 nan 8.360 nan 0.000 0.452 133 V N 1.452 121.417 119.914 0.085 0.000 2.358 133 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 133 V C 2.177 178.345 176.094 0.125 0.000 1.047 133 V CA 1.659 64.010 62.300 0.085 0.000 1.035 133 V CB -0.642 31.230 31.823 0.082 0.000 0.658 133 V HN 0.142 nan 8.190 nan 0.000 0.452 134 F N 1.557 121.512 119.950 0.008 0.000 2.091 134 F HA -0.239 4.288 4.527 -0.000 0.000 0.299 134 F C 2.615 178.490 175.800 0.125 0.000 1.103 134 F CA 2.370 60.390 58.000 0.034 0.000 1.228 134 F CB -0.453 38.542 39.000 -0.009 0.000 0.984 134 F HN -0.051 nan 8.300 nan 0.000 0.477 135 R N 0.277 120.784 120.500 0.013 0.000 2.091 135 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 135 R C 2.379 178.631 176.300 -0.079 0.000 1.136 135 R CA 1.408 57.461 56.100 -0.078 0.000 0.959 135 R CB -0.711 29.601 30.300 0.021 0.000 0.856 135 R HN 0.418 nan 8.270 nan 0.000 0.437 136 A N 0.952 123.755 122.820 -0.029 0.000 1.902 136 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 136 A C 2.194 179.760 177.584 -0.029 0.000 1.181 136 A CA 1.203 53.225 52.037 -0.025 0.000 0.623 136 A CB -0.527 18.473 19.000 0.001 0.000 0.818 136 A HN 0.339 nan 8.150 nan 0.000 0.443 137 L N -2.143 119.064 121.223 -0.027 0.000 2.046 137 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 137 L C 2.614 179.463 176.870 -0.036 0.000 1.077 137 L CA 1.410 56.232 54.840 -0.029 0.000 0.747 137 L CB -0.494 41.559 42.059 -0.011 0.000 0.896 137 L HN 0.734 nan 8.230 nan 0.000 0.432 138 W N 1.576 122.682 121.300 -0.323 0.000 2.355 138 W HA -0.158 4.502 4.660 -0.000 0.000 0.309 138 W C 2.701 179.054 176.519 -0.276 0.000 1.206 138 W CA 1.391 58.528 57.345 -0.347 0.000 1.284 138 W CB -0.497 28.691 29.460 -0.454 0.000 1.145 138 W HN 0.021 nan 8.180 nan 0.000 0.502 139 R N -0.378 120.105 120.500 -0.028 0.000 2.081 139 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 139 R C 2.263 178.513 176.300 -0.083 0.000 1.131 139 R CA 1.436 57.467 56.100 -0.115 0.000 0.960 139 R CB -0.382 29.841 30.300 -0.129 0.000 0.856 139 R HN -0.066 nan 8.270 nan 0.000 0.436 140 R N 0.348 120.807 120.500 -0.067 0.000 2.092 140 R HA 0.002 4.342 4.340 -0.000 0.000 0.231 140 R C 2.151 178.387 176.300 -0.106 0.000 1.119 140 R CA 1.396 57.455 56.100 -0.068 0.000 0.970 140 R CB -0.797 29.482 30.300 -0.036 0.000 0.864 140 R HN 0.243 nan 8.270 nan 0.000 0.440 141 A N 1.237 123.971 122.820 -0.143 0.000 1.933 141 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 141 A C 2.067 179.527 177.584 -0.207 0.000 1.175 141 A CA 1.442 53.344 52.037 -0.225 0.000 0.628 141 A CB -0.300 18.371 19.000 -0.548 0.000 0.814 141 A HN 0.359 nan 8.150 nan 0.000 0.444 142 E N -0.395 119.718 120.200 -0.144 0.000 2.028 142 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 142 E C 2.404 178.979 176.600 -0.041 0.000 0.988 142 E CA 0.866 57.279 56.400 0.022 0.000 0.799 142 E CB -0.303 29.426 29.700 0.048 0.000 0.755 142 E HN 0.588 nan 8.360 nan 0.000 0.447 143 A N 1.235 124.006 122.820 -0.082 0.000 1.917 143 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 143 A C 2.108 179.605 177.584 -0.145 0.000 1.182 143 A CA 1.244 53.227 52.037 -0.091 0.000 0.633 143 A CB -0.639 18.312 19.000 -0.081 0.000 0.819 143 A HN 0.165 nan 8.150 nan 0.000 0.448 144 L N -1.168 119.903 121.223 -0.254 0.000 2.554 144 L HA 0.152 4.492 4.340 -0.000 0.000 0.226 144 L C 1.626 178.158 176.870 -0.563 0.000 1.137 144 L CA 0.426 54.967 54.840 -0.498 0.000 0.863 144 L CB -0.485 41.073 42.059 -0.836 0.000 0.985 144 L HN 0.595 nan 8.230 nan 0.000 0.451 145 G N -0.199 108.449 108.800 -0.254 0.000 2.221 145 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.265 145 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.265 145 G C -0.045 174.912 174.900 0.096 0.000 1.041 145 G CA -0.198 44.867 45.100 -0.059 0.000 0.807 145 G HN 0.434 nan 8.290 nan 0.000 0.502 146 Y N 0.742 121.112 120.300 0.117 0.000 2.326 146 Y HA 0.376 4.926 4.550 -0.000 0.000 0.337 146 Y C -1.380 174.661 175.900 0.235 0.000 1.023 146 Y CA -2.504 55.674 58.100 0.130 0.000 1.143 146 Y CB 1.393 39.907 38.460 0.090 0.000 1.183 146 Y HN 0.054 nan 8.280 nan 0.000 0.485 147 P HA -0.057 nan 4.420 nan 0.000 0.263 147 P C -1.021 176.424 177.300 0.241 0.000 1.195 147 P CA 0.925 64.151 63.100 0.211 0.000 0.762 147 P CB 0.486 32.254 31.700 0.112 0.000 0.799 148 H N 1.849 120.959 119.070 0.067 0.000 3.008 148 H HA 0.584 5.140 4.556 -0.000 0.000 0.354 148 H C -0.718 174.599 175.328 -0.020 0.000 1.252 148 H CA -1.089 54.975 56.048 0.025 0.000 1.117 148 H CB 1.366 31.144 29.762 0.028 0.000 1.857 148 H HN 0.251 nan 8.280 nan 0.000 0.547 149 R N 0.952 121.441 120.500 -0.018 0.000 2.670 149 R HA 0.559 4.899 4.340 -0.000 0.000 0.289 149 R C -0.999 175.236 176.300 -0.108 0.000 0.965 149 R CA -1.130 54.912 56.100 -0.097 0.000 0.899 149 R CB 2.755 33.024 30.300 -0.052 0.000 1.173 149 R HN 0.437 nan 8.270 nan 0.000 0.456 150 V N 1.452 121.241 119.914 -0.208 0.000 2.448 150 V HA 0.854 4.974 4.120 -0.000 0.000 0.295 150 V C 0.476 176.482 176.094 -0.146 0.000 1.025 150 V CA -0.316 61.813 62.300 -0.285 0.000 0.859 150 V CB 1.538 32.889 31.823 -0.787 0.000 0.988 150 V HN 1.023 nan 8.190 nan 0.000 0.431 151 G N 3.547 112.312 108.800 -0.059 0.000 2.335 151 G HA2 0.369 4.329 3.960 -0.000 0.000 0.291 151 G HA3 0.369 4.329 3.960 -0.000 0.000 0.291 151 G C -1.637 173.247 174.900 -0.026 0.000 1.261 151 G CA -0.980 44.096 45.100 -0.040 0.000 0.871 151 G HN 0.551 nan 8.290 nan 0.000 0.491 152 L N 0.544 121.746 121.223 -0.036 0.000 2.395 152 L HA 0.637 4.977 4.340 -0.000 0.000 0.269 152 L C 0.763 177.582 176.870 -0.085 0.000 1.133 152 L CA -0.758 54.052 54.840 -0.050 0.000 0.812 152 L CB 1.307 43.336 42.059 -0.051 0.000 1.125 152 L HN 0.664 nan 8.230 nan 0.000 0.452 153 V N -0.460 119.382 119.914 -0.120 0.000 3.126 153 V HA 0.959 5.079 4.120 -0.000 0.000 0.314 153 V C -0.512 175.375 176.094 -0.344 0.000 1.138 153 V CA -0.855 61.319 62.300 -0.209 0.000 1.034 153 V CB 1.799 33.541 31.823 -0.136 0.000 1.075 153 V HN 0.797 nan 8.190 nan 0.000 0.442 154 A N 0.914 123.393 122.820 -0.568 0.000 2.330 154 A HA 0.808 5.128 4.320 -0.000 0.000 0.313 154 A C -0.129 177.195 177.584 -0.433 0.000 1.124 154 A CA -0.471 51.150 52.037 -0.694 0.000 0.774 154 A CB 1.358 19.532 19.000 -1.377 0.000 1.198 154 A HN 0.983 nan 8.150 nan 0.000 0.465 155 S N 2.098 117.628 115.700 -0.283 0.000 2.410 155 S HA 0.428 4.897 4.470 -0.000 0.000 0.304 155 S C -0.032 174.510 174.600 -0.096 0.000 1.095 155 S CA -0.526 57.581 58.200 -0.155 0.000 1.089 155 S CB 0.425 63.537 63.200 -0.147 0.000 0.968 155 S HN 0.797 nan 8.310 nan 0.000 0.480 156 E N 2.085 122.279 120.200 -0.010 0.000 2.299 156 E HA 0.514 4.864 4.350 -0.000 0.000 0.260 156 E C -0.768 175.852 176.600 0.034 0.000 0.944 156 E CA -0.872 55.546 56.400 0.029 0.000 0.815 156 E CB 0.936 30.699 29.700 0.105 0.000 1.252 156 E HN 0.177 nan 8.360 nan 0.000 0.418 157 D N 0.281 120.702 120.400 0.035 0.000 2.431 157 D HA 0.134 4.774 4.640 -0.000 0.000 0.235 157 D C 0.133 176.469 176.300 0.060 0.000 0.980 157 D CA 0.730 54.753 54.000 0.037 0.000 0.912 157 D CB 0.279 41.095 40.800 0.027 0.000 1.056 157 D HN 0.506 nan 8.370 nan 0.000 0.494 158 A N 0.708 123.563 122.820 0.059 0.000 2.774 158 A HA 0.219 4.539 4.320 -0.000 0.000 0.326 158 A C 0.618 178.237 177.584 0.059 0.000 1.478 158 A CA -0.508 51.576 52.037 0.078 0.000 1.099 158 A CB -0.832 18.206 19.000 0.063 0.000 1.148 158 A HN 0.080 nan 8.150 nan 0.000 0.519 159 F N 2.055 121.946 119.950 -0.098 0.000 2.087 159 F HA -0.283 4.244 4.527 -0.000 0.000 0.299 159 F C 1.264 176.860 175.800 -0.340 0.000 1.100 159 F CA 2.330 60.176 58.000 -0.257 0.000 1.226 159 F CB -0.149 38.622 39.000 -0.382 0.000 0.983 159 F HN 0.671 nan 8.300 nan 0.000 0.479 160 Y N -0.823 119.535 120.300 0.096 0.000 2.471 160 Y HA 0.274 4.824 4.550 -0.000 0.000 0.286 160 Y C 1.937 177.801 175.900 -0.060 0.000 1.188 160 Y CA 0.137 58.231 58.100 -0.009 0.000 1.286 160 Y CB -0.396 38.119 38.460 0.093 0.000 1.072 160 Y HN 0.159 nan 8.280 nan 0.000 0.517 161 A N -0.820 122.018 122.820 0.031 0.000 1.997 161 A HA 0.043 4.363 4.320 -0.000 0.000 0.212 161 A C 1.243 178.793 177.584 -0.056 0.000 1.178 161 A CA 0.381 52.425 52.037 0.010 0.000 0.698 161 A CB -0.432 18.583 19.000 0.025 0.000 0.842 161 A HN 0.126 nan 8.150 nan 0.000 0.458 162 T N 2.356 116.819 114.554 -0.152 0.000 2.834 162 T HA 0.386 4.736 4.350 -0.000 0.000 0.298 162 T C 0.490 175.058 174.700 -0.219 0.000 0.966 162 T CA 0.613 62.582 62.100 -0.219 0.000 1.141 162 T CB 0.505 69.105 68.868 -0.447 0.000 0.905 162 T HN 0.556 nan 8.240 nan 0.000 0.535 163 T N 1.684 116.155 114.554 -0.139 0.000 2.934 163 T HA 0.383 4.733 4.350 -0.000 0.000 0.283 163 T C -1.950 172.681 174.700 -0.114 0.000 1.005 163 T CA -2.258 59.778 62.100 -0.107 0.000 1.041 163 T CB 1.374 70.211 68.868 -0.053 0.000 1.042 163 T HN 0.085 nan 8.240 nan 0.000 0.505 164 P HA -0.097 nan 4.420 nan 0.000 0.216 164 P C 1.405 178.690 177.300 -0.025 0.000 1.150 164 P CA 1.014 64.075 63.100 -0.065 0.000 0.837 164 P CB 0.131 31.804 31.700 -0.045 0.000 0.786 165 E N 0.222 120.410 120.200 -0.020 0.000 2.077 165 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 165 E C 1.736 178.345 176.600 0.014 0.000 0.989 165 E CA 1.167 57.566 56.400 -0.002 0.000 0.800 165 E CB -0.242 29.452 29.700 -0.009 0.000 0.746 165 E HN 0.285 nan 8.360 nan 0.000 0.452 166 E N 0.210 120.418 120.200 0.013 0.000 2.106 166 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 166 E C 2.083 178.803 176.600 0.201 0.000 0.984 166 E CA 0.769 57.209 56.400 0.066 0.000 0.806 166 E CB -0.126 29.621 29.700 0.078 0.000 0.750 166 E HN 0.365 nan 8.360 nan 0.000 0.458 167 A N 1.738 124.625 122.820 0.112 0.000 1.877 167 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 167 A C 2.097 179.860 177.584 0.298 0.000 1.186 167 A CA 1.306 53.472 52.037 0.215 0.000 0.620 167 A CB -0.411 18.569 19.000 -0.032 0.000 0.822 167 A HN 0.067 nan 8.150 nan 0.000 0.443 168 R N -0.699 119.894 120.500 0.154 0.000 2.096 168 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 168 R C 2.469 178.855 176.300 0.144 0.000 1.127 168 R CA 1.138 57.316 56.100 0.129 0.000 0.968 168 R CB -0.442 29.897 30.300 0.066 0.000 0.861 168 R HN 0.542 nan 8.270 nan 0.000 0.440 169 A N 0.189 123.079 122.820 0.116 0.000 1.877 169 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 169 A C 1.783 179.459 177.584 0.154 0.000 1.186 169 A CA 1.072 53.146 52.037 0.062 0.000 0.620 169 A CB -0.860 18.087 19.000 -0.090 0.000 0.822 169 A HN 0.459 nan 8.150 nan 0.000 0.443 170 W N -0.331 121.100 121.300 0.219 0.000 2.374 170 W HA -0.030 4.630 4.660 -0.000 0.000 0.288 170 W C 2.701 179.348 176.519 0.213 0.000 1.218 170 W CA 1.124 58.604 57.345 0.225 0.000 1.245 170 W CB -0.016 29.593 29.460 0.248 0.000 1.126 170 W HN 0.407 nan 8.180 nan 0.000 0.545 171 A N 0.386 123.442 122.820 0.393 0.000 1.972 171 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 171 A C 1.864 179.544 177.584 0.161 0.000 1.169 171 A CA 1.317 53.495 52.037 0.236 0.000 0.635 171 A CB -0.628 18.476 19.000 0.172 0.000 0.810 171 A HN 0.301 nan 8.150 nan 0.000 0.446 172 R N -2.177 118.409 120.500 0.142 0.000 2.328 172 R HA -0.055 4.285 4.340 -0.000 0.000 0.207 172 R C 0.296 176.468 176.300 -0.212 0.000 1.056 172 R CA 0.883 56.959 56.100 -0.040 0.000 1.016 172 R CB -0.191 30.051 30.300 -0.097 0.000 0.872 172 R HN 0.721 nan 8.270 nan 0.000 0.471 173 Y N -1.242 119.102 120.300 0.074 0.000 2.584 173 Y HA 0.241 4.791 4.550 -0.000 0.000 0.254 173 Y C 1.396 177.354 175.900 0.096 0.000 1.177 173 Y CA 0.245 58.396 58.100 0.085 0.000 1.216 173 Y CB 1.406 39.939 38.460 0.123 0.000 1.172 173 Y HN 0.186 nan 8.280 nan 0.000 0.529 174 G N -0.268 108.625 108.800 0.155 0.000 2.176 174 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.232 174 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.232 174 G C -0.151 174.796 174.900 0.079 0.000 0.986 174 G CA -0.026 45.131 45.100 0.094 0.000 0.643 174 G HN 0.049 nan 8.290 nan 0.000 0.522 175 V N 2.389 122.376 119.914 0.122 0.000 2.479 175 V HA 0.309 4.429 4.120 -0.000 0.000 0.281 175 V C 1.878 177.979 176.094 0.012 0.000 1.031 175 V CA 0.400 62.702 62.300 0.003 0.000 1.038 175 V CB 1.166 32.949 31.823 -0.067 0.000 0.981 175 V HN 0.321 nan 8.190 nan 0.000 0.478 176 L N 4.066 125.270 121.223 -0.032 0.000 2.162 176 L HA 0.392 4.732 4.340 -0.000 0.000 0.205 176 L C 0.975 177.855 176.870 0.017 0.000 1.086 176 L CA 1.168 56.008 54.840 0.001 0.000 0.778 176 L CB -0.066 41.986 42.059 -0.012 0.000 0.928 176 L HN 0.782 nan 8.230 nan 0.000 0.446 177 A N -1.426 121.369 122.820 -0.042 0.000 2.586 177 A HA 0.645 4.965 4.320 -0.000 0.000 0.290 177 A C -1.833 175.693 177.584 -0.096 0.000 1.086 177 A CA -0.509 51.547 52.037 0.031 0.000 0.665 177 A CB 0.825 19.848 19.000 0.039 0.000 1.279 177 A HN -0.086 nan 8.150 nan 0.000 0.423 178 F N 0.589 120.494 119.950 -0.075 0.000 2.450 178 F HA 0.665 5.192 4.527 -0.000 0.000 0.332 178 F C 0.634 176.392 175.800 -0.070 0.000 1.093 178 F CA 0.093 58.029 58.000 -0.106 0.000 1.003 178 F CB 2.252 41.169 39.000 -0.138 0.000 1.151 178 F HN 0.840 nan 8.300 nan 0.000 0.474 179 E N 0.439 120.687 120.200 0.078 0.000 2.368 179 E HA 0.592 4.942 4.350 -0.000 0.000 0.257 179 E C -1.120 175.497 176.600 0.029 0.000 1.022 179 E CA -0.795 55.635 56.400 0.050 0.000 0.886 179 E CB 1.332 31.025 29.700 -0.012 0.000 1.740 179 E HN 0.457 nan 8.360 nan 0.000 0.456 180 M N -0.323 119.276 119.600 -0.002 0.000 2.848 180 M HA 0.397 4.877 4.480 -0.000 0.000 0.420 180 M C -0.608 175.660 176.300 -0.053 0.000 1.304 180 M CA 0.108 55.400 55.300 -0.013 0.000 0.844 180 M CB 0.769 33.382 32.600 0.020 0.000 1.451 180 M HN 0.524 nan 8.290 nan 0.000 0.511 181 E N 0.063 120.206 120.200 -0.096 0.000 2.614 181 E HA 0.316 4.666 4.350 -0.000 0.000 0.201 181 E C 1.781 178.254 176.600 -0.213 0.000 0.889 181 E CA 0.648 56.976 56.400 -0.120 0.000 1.564 181 E CB 0.051 29.694 29.700 -0.096 0.000 1.623 181 E HN 0.317 nan 8.360 nan 0.000 0.898 182 A N 1.423 124.055 122.820 -0.312 0.000 1.892 182 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 182 A C 2.277 179.419 177.584 -0.738 0.000 1.188 182 A CA 2.721 54.369 52.037 -0.648 0.000 0.631 182 A CB -1.147 17.449 19.000 -0.672 0.000 0.822 182 A HN 0.329 nan 8.150 nan 0.000 0.447 183 S N 0.354 115.829 115.700 -0.374 0.000 2.365 183 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 183 S C 2.111 176.663 174.600 -0.079 0.000 1.039 183 S CA 1.873 59.977 58.200 -0.161 0.000 1.033 183 S CB -0.953 62.208 63.200 -0.065 0.000 0.887 183 S HN 1.134 nan 8.310 nan 0.000 0.447 184 A N 1.571 124.336 122.820 -0.091 0.000 1.930 184 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 184 A C 2.245 179.793 177.584 -0.061 0.000 1.175 184 A CA 1.439 53.451 52.037 -0.042 0.000 0.627 184 A CB -0.808 18.189 19.000 -0.004 0.000 0.815 184 A HN 0.564 nan 8.150 nan 0.000 0.443 185 L N -0.864 120.288 121.223 -0.120 0.000 2.017 185 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 185 L C 2.247 179.185 176.870 0.114 0.000 1.073 185 L CA 1.862 56.668 54.840 -0.057 0.000 0.745 185 L CB -0.791 41.188 42.059 -0.133 0.000 0.894 185 L HN 0.462 nan 8.230 nan 0.000 0.432 186 F N -1.344 118.608 119.950 0.003 0.000 2.134 186 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 186 F C 2.374 178.202 175.800 0.046 0.000 1.097 186 F CA 0.706 58.719 58.000 0.023 0.000 1.264 186 F CB -0.356 38.660 39.000 0.026 0.000 1.001 186 F HN 0.247 nan 8.300 nan 0.000 0.479 187 L N 0.799 122.160 121.223 0.231 0.000 2.017 187 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 187 L C 2.049 178.874 176.870 -0.074 0.000 1.073 187 L CA 1.707 56.586 54.840 0.064 0.000 0.745 187 L CB -0.841 41.153 42.059 -0.108 0.000 0.894 187 L HN 0.085 nan 8.230 nan 0.000 0.432 188 L N -0.640 120.512 121.223 -0.118 0.000 2.131 188 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 188 L C 2.526 179.362 176.870 -0.055 0.000 1.092 188 L CA 1.075 55.817 54.840 -0.163 0.000 0.759 188 L CB -1.363 40.601 42.059 -0.159 0.000 0.903 188 L HN 0.500 nan 8.230 nan 0.000 0.435 189 G N -0.260 108.556 108.800 0.025 0.000 2.446 189 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 189 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 189 G C 1.752 176.667 174.900 0.025 0.000 1.168 189 G CA 0.364 45.492 45.100 0.046 0.000 0.771 189 G HN 0.151 nan 8.290 nan 0.000 0.551 190 R N -0.175 120.348 120.500 0.038 0.000 2.073 190 R HA 0.181 4.521 4.340 -0.000 0.000 0.229 190 R C 2.723 179.021 176.300 -0.004 0.000 1.120 190 R CA 0.805 56.927 56.100 0.036 0.000 0.967 190 R CB -0.822 29.540 30.300 0.104 0.000 0.862 190 R HN 0.426 nan 8.270 nan 0.000 0.436 191 M N 0.363 119.931 119.600 -0.052 0.000 2.117 191 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 191 M C 1.388 177.654 176.300 -0.057 0.000 1.065 191 M CA 1.584 56.833 55.300 -0.085 0.000 1.114 191 M CB -0.063 32.429 32.600 -0.180 0.000 1.361 191 M HN -0.131 nan 8.290 nan 0.000 0.408 192 R N 0.126 120.595 120.500 -0.052 0.000 2.359 192 R HA 0.235 4.575 4.340 -0.000 0.000 0.231 192 R C 0.797 177.090 176.300 -0.012 0.000 0.913 192 R CA 0.424 56.505 56.100 -0.031 0.000 1.075 192 R CB -0.668 29.613 30.300 -0.032 0.000 1.087 192 R HN 0.567 nan 8.270 nan 0.000 0.515 193 G N 1.445 110.241 108.800 -0.007 0.000 2.273 193 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.280 193 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.280 193 G C 0.230 175.135 174.900 0.007 0.000 1.047 193 G CA 0.636 45.738 45.100 0.002 0.000 0.869 193 G HN 0.299 nan 8.290 nan 0.000 0.502 194 V N -4.132 115.789 119.914 0.011 0.000 3.019 194 V HA 0.897 5.017 4.120 -0.000 0.000 0.317 194 V C 0.307 176.418 176.094 0.028 0.000 1.094 194 V CA -1.977 60.334 62.300 0.019 0.000 1.000 194 V CB 1.661 33.496 31.823 0.020 0.000 1.060 194 V HN 0.316 nan 8.190 nan 0.000 0.443 195 R N 1.566 122.086 120.500 0.033 0.000 2.265 195 R HA 0.672 5.012 4.340 -0.000 0.000 0.319 195 R C -0.086 176.251 176.300 0.061 0.000 1.006 195 R CA -0.007 56.116 56.100 0.038 0.000 0.880 195 R CB 1.554 31.875 30.300 0.035 0.000 1.077 195 R HN 1.070 nan 8.270 nan 0.000 0.454 196 T N -1.050 113.551 114.554 0.078 0.000 2.907 196 T HA 0.873 5.223 4.350 -0.000 0.000 0.290 196 T C 0.077 174.875 174.700 0.164 0.000 1.066 196 T CA -0.861 61.325 62.100 0.144 0.000 1.012 196 T CB 2.443 71.452 68.868 0.235 0.000 1.184 196 T HN 0.644 nan 8.240 nan 0.000 0.522 197 G N -0.840 108.122 108.800 0.270 0.000 2.608 197 G HA2 0.791 4.751 3.960 -0.000 0.000 0.291 197 G HA3 0.791 4.751 3.960 -0.000 0.000 0.291 197 G C -1.792 173.331 174.900 0.372 0.000 1.425 197 G CA -0.493 44.792 45.100 0.309 0.000 0.787 197 G HN 1.358 nan 8.290 nan 0.000 0.484 198 A N -0.328 122.704 122.820 0.353 0.000 2.517 198 A HA 0.783 5.103 4.320 -0.000 0.000 0.297 198 A C -1.509 176.170 177.584 0.159 0.000 1.050 198 A CA -0.430 51.737 52.037 0.217 0.000 0.694 198 A CB 1.467 20.567 19.000 0.166 0.000 1.277 198 A HN 1.606 nan 8.150 nan 0.000 0.400 199 I N 2.446 123.066 120.570 0.084 0.000 2.619 199 I HA 0.732 4.902 4.170 -0.000 0.000 0.292 199 I C -1.744 174.393 176.117 0.033 0.000 1.100 199 I CA -1.028 60.307 61.300 0.058 0.000 1.043 199 I CB 1.520 39.543 38.000 0.038 0.000 1.239 199 I HN 0.677 nan 8.210 nan 0.000 0.420 200 L N 6.684 127.923 121.223 0.028 0.000 2.327 200 L HA 0.870 5.210 4.340 -0.000 0.000 0.258 200 L C -0.592 176.286 176.870 0.013 0.000 1.024 200 L CA -0.797 54.052 54.840 0.014 0.000 0.825 200 L CB 1.948 44.013 42.059 0.010 0.000 1.386 200 L HN 0.623 nan 8.230 nan 0.000 0.417 201 A N 0.943 123.765 122.820 0.004 0.000 2.318 201 A HA 0.696 5.016 4.320 -0.000 0.000 0.317 201 A C -0.606 176.978 177.584 0.001 0.000 1.159 201 A CA -0.566 51.470 52.037 -0.001 0.000 0.799 201 A CB 1.277 20.268 19.000 -0.016 0.000 1.194 201 A HN 0.369 nan 8.150 nan 0.000 0.479 202 V N 3.250 123.168 119.914 0.006 0.000 2.485 202 V HA 0.114 4.234 4.120 -0.000 0.000 0.287 202 V C 1.453 177.549 176.094 0.004 0.000 1.022 202 V CA 1.202 63.508 62.300 0.011 0.000 1.067 202 V CB 0.674 32.506 31.823 0.014 0.000 0.967 202 V HN 1.135 nan 8.190 nan 0.000 0.479 203 S N 3.045 118.750 115.700 0.009 0.000 2.502 203 S HA 0.167 4.637 4.470 -0.000 0.000 0.215 203 S C 0.508 175.114 174.600 0.010 0.000 1.009 203 S CA 0.094 58.296 58.200 0.003 0.000 0.908 203 S CB 0.062 63.264 63.200 0.003 0.000 0.801 203 S HN 0.917 nan 8.310 nan 0.000 0.505 204 N N 0.504 119.215 118.700 0.017 0.000 3.356 204 N HA 0.217 4.957 4.740 -0.000 0.000 0.246 204 N C -1.778 173.740 175.510 0.012 0.000 1.480 204 N CA -0.741 52.318 53.050 0.014 0.000 0.877 204 N CB 1.306 39.805 38.487 0.020 0.000 1.431 204 N HN 0.191 nan 8.380 nan 0.000 0.500 205 R N 0.631 121.133 120.500 0.003 0.000 2.480 205 R HA 0.564 4.904 4.340 -0.000 0.000 0.306 205 R C 0.185 176.469 176.300 -0.027 0.000 0.958 205 R CA -0.654 55.446 56.100 0.000 0.000 0.861 205 R CB 1.117 31.421 30.300 0.006 0.000 1.171 205 R HN 0.593 nan 8.270 nan 0.000 0.445 216 V N 1.499 121.393 119.914 -0.033 0.000 2.358 216 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 216 V C 2.307 178.378 176.094 -0.040 0.000 1.047 216 V CA 1.847 64.129 62.300 -0.029 0.000 1.035 216 V CB -0.448 31.364 31.823 -0.020 0.000 0.658 216 V HN 0.317 nan 8.190 nan 0.000 0.452 217 L N 0.039 121.233 121.223 -0.049 0.000 2.131 217 L HA -0.040 4.300 4.340 -0.000 0.000 0.206 217 L C 2.320 179.138 176.870 -0.088 0.000 1.087 217 L CA 1.855 56.659 54.840 -0.060 0.000 0.767 217 L CB -0.799 41.224 42.059 -0.060 0.000 0.917 217 L HN 0.314 nan 8.230 nan 0.000 0.441 218 Q N 0.097 119.833 119.800 -0.107 0.000 2.119 218 Q HA -0.246 4.094 4.340 -0.000 0.000 0.201 218 Q C 2.131 178.071 176.000 -0.100 0.000 0.972 218 Q CA 1.977 57.685 55.803 -0.158 0.000 0.847 218 Q CB -0.233 28.403 28.738 -0.170 0.000 0.903 218 Q HN 0.615 nan 8.270 nan 0.000 0.433 219 E N -0.840 119.324 120.200 -0.060 0.000 2.106 219 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 219 E C 1.806 178.363 176.600 -0.072 0.000 0.984 219 E CA 1.624 57.999 56.400 -0.042 0.000 0.806 219 E CB -0.945 28.729 29.700 -0.044 0.000 0.750 219 E HN 0.422 nan 8.360 nan 0.000 0.458 220 G N 0.221 108.978 108.800 -0.073 0.000 2.418 220 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 220 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 220 G C 1.729 176.597 174.900 -0.053 0.000 1.158 220 G CA 1.119 46.176 45.100 -0.073 0.000 0.771 220 G HN 0.260 nan 8.290 nan 0.000 0.545 221 V N 0.567 120.451 119.914 -0.051 0.000 2.343 221 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 221 V C 2.781 178.932 176.094 0.094 0.000 1.051 221 V CA 2.096 64.380 62.300 -0.027 0.000 1.036 221 V CB -0.471 31.268 31.823 -0.140 0.000 0.654 221 V HN 0.376 nan 8.190 nan 0.000 0.451 222 R N 0.048 120.639 120.500 0.151 0.000 2.073 222 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 222 R C 2.605 179.026 176.300 0.200 0.000 1.134 222 R CA 1.615 57.948 56.100 0.388 0.000 0.952 222 R CB -0.169 30.346 30.300 0.359 0.000 0.850 222 R HN 0.437 nan 8.270 nan 0.000 0.433 223 R N 0.185 120.665 120.500 -0.032 0.000 2.081 223 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 223 R C 2.437 178.741 176.300 0.006 0.000 1.131 223 R CA 1.950 57.922 56.100 -0.215 0.000 0.960 223 R CB -0.449 29.435 30.300 -0.694 0.000 0.856 223 R HN 0.355 nan 8.270 nan 0.000 0.436 224 M N 0.767 120.364 119.600 -0.005 0.000 2.080 224 M HA -0.176 4.304 4.480 -0.000 0.000 0.260 224 M C 1.931 178.214 176.300 -0.028 0.000 1.068 224 M CA 1.785 57.090 55.300 0.008 0.000 1.109 224 M CB -0.004 32.599 32.600 0.004 0.000 1.342 224 M HN -0.012 nan 8.290 nan 0.000 0.405 225 V N 0.674 120.550 119.914 -0.064 0.000 2.358 225 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 225 V C 2.317 178.162 176.094 -0.415 0.000 1.047 225 V CA 2.313 64.452 62.300 -0.268 0.000 1.035 225 V CB -1.013 30.575 31.823 -0.393 0.000 0.658 225 V HN 0.616 nan 8.190 nan 0.000 0.452 226 E N 0.123 120.178 120.200 -0.242 0.000 2.077 226 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 226 E C 2.199 178.783 176.600 -0.027 0.000 0.989 226 E CA 1.622 57.973 56.400 -0.082 0.000 0.800 226 E CB -0.002 29.859 29.700 0.268 0.000 0.746 226 E HN 0.427 nan 8.360 nan 0.000 0.452 227 V N 1.146 121.085 119.914 0.042 0.000 2.343 227 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 227 V C 2.444 178.517 176.094 -0.036 0.000 1.051 227 V CA 1.795 64.116 62.300 0.035 0.000 1.036 227 V CB -0.749 31.117 31.823 0.071 0.000 0.654 227 V HN 0.434 nan 8.190 nan 0.000 0.451 228 A N -0.324 122.449 122.820 -0.078 0.000 1.902 228 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 228 A C 2.226 179.725 177.584 -0.142 0.000 1.181 228 A CA 1.743 53.726 52.037 -0.090 0.000 0.623 228 A CB -0.504 18.438 19.000 -0.097 0.000 0.818 228 A HN 0.497 nan 8.150 nan 0.000 0.443 229 L N -0.661 120.398 121.223 -0.274 0.000 2.017 229 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 229 L C 2.696 179.460 176.870 -0.177 0.000 1.073 229 L CA 1.331 55.918 54.840 -0.422 0.000 0.745 229 L CB -0.562 40.890 42.059 -1.011 0.000 0.894 229 L HN 0.333 nan 8.230 nan 0.000 0.432 230 E N 0.229 120.396 120.200 -0.056 0.000 2.110 230 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 230 E C 2.258 178.883 176.600 0.041 0.000 0.988 230 E CA 1.408 57.858 56.400 0.084 0.000 0.804 230 E CB -0.236 29.512 29.700 0.081 0.000 0.745 230 E HN 0.482 nan 8.360 nan 0.000 0.458 231 A N 1.315 124.136 122.820 0.002 0.000 1.898 231 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 231 A C 2.538 180.130 177.584 0.014 0.000 1.181 231 A CA 1.821 53.861 52.037 0.005 0.000 0.620 231 A CB -0.759 18.239 19.000 -0.002 0.000 0.819 231 A HN 0.215 nan 8.150 nan 0.000 0.442 232 V N -2.912 117.005 119.914 0.006 0.000 2.759 232 V HA -0.100 4.020 4.120 -0.000 0.000 0.256 232 V C 2.074 178.192 176.094 0.040 0.000 1.080 232 V CA 1.700 64.012 62.300 0.020 0.000 1.101 232 V CB -0.766 31.061 31.823 0.007 0.000 0.698 232 V HN 0.240 nan 8.190 nan 0.000 0.477 233 L N 0.147 121.407 121.223 0.060 0.000 2.240 233 L HA 0.117 4.457 4.340 -0.000 0.000 0.211 233 L C 2.664 179.565 176.870 0.052 0.000 1.106 233 L CA 1.415 56.303 54.840 0.080 0.000 0.793 233 L CB -0.808 41.332 42.059 0.135 0.000 0.927 233 L HN 0.278 nan 8.230 nan 0.000 0.446 234 E N -0.255 119.970 120.200 0.041 0.000 2.204 234 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 234 E C 0.900 177.512 176.600 0.020 0.000 0.989 234 E CA 0.772 57.187 56.400 0.025 0.000 0.824 234 E CB -0.191 29.518 29.700 0.014 0.000 0.756 234 E HN 0.374 nan 8.360 nan 0.000 0.477 235 V N 0.000 119.929 119.914 0.024 0.000 2.409 235 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 235 V CA 0.000 62.314 62.300 0.023 0.000 1.235 235 V CB 0.000 31.839 31.823 0.027 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556