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 1rzg_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVQLVQSGAE VKKPGSSVKV ScKASGGTFS NYAINWVRQA PGQGLEWMGG DATA SEQUENCE IPIFNIAHYA QRFQGRVSIT ADESTSTAYM ELRSEDTAVF YcASPYPNDF DATA SEQUENCE DLWGRGTLVT VSPASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.650 176.600 0.083 0.000 1.382 1 E CA 0.000 56.440 56.400 0.067 0.000 0.976 1 E CB 0.000 29.730 29.700 0.050 0.000 0.812 2 V N 2.292 122.275 119.914 0.116 0.000 2.275 2 V HA 0.410 4.575 4.120 0.074 0.000 0.272 2 V C -1.035 175.148 176.094 0.148 0.000 1.028 2 V CA 0.205 62.583 62.300 0.130 0.000 0.810 2 V CB 0.830 32.720 31.823 0.112 0.000 1.043 2 V HN 0.091 nan 8.190 nan 0.000 0.453 3 Q N 5.499 125.371 119.800 0.121 0.000 2.501 3 Q HA 0.539 4.923 4.340 0.074 0.000 0.288 3 Q C -1.464 174.578 176.000 0.071 0.000 1.051 3 Q CA -0.783 55.085 55.803 0.107 0.000 0.788 3 Q CB 3.169 31.956 28.738 0.081 0.000 1.469 3 Q HN 0.619 nan 8.270 nan 0.000 0.416 4 L N 1.371 122.628 121.223 0.058 0.000 2.280 4 L HA 0.500 4.884 4.340 0.074 0.000 0.287 4 L C -0.532 176.339 176.870 0.001 0.000 1.023 4 L CA -0.936 53.899 54.840 -0.007 0.000 0.819 4 L CB 1.486 43.524 42.059 -0.036 0.000 1.212 4 L HN 0.225 nan 8.230 nan 0.000 0.420 5 V N 3.660 123.559 119.914 -0.025 0.000 2.347 5 V HA 0.319 4.484 4.120 0.074 0.000 0.280 5 V C 0.067 176.159 176.094 -0.004 0.000 1.021 5 V CA -0.659 61.638 62.300 -0.005 0.000 0.847 5 V CB 1.286 33.100 31.823 -0.015 0.000 0.990 5 V HN 0.747 nan 8.190 nan 0.000 0.444 6 Q N 2.141 121.961 119.800 0.033 0.000 2.205 6 Q HA 0.537 4.922 4.340 0.074 0.000 0.249 6 Q C 0.229 176.266 176.000 0.061 0.000 0.948 6 Q CA -0.594 55.248 55.803 0.066 0.000 0.895 6 Q CB 1.968 30.771 28.738 0.109 0.000 1.249 6 Q HN 0.853 nan 8.270 nan 0.000 0.458 7 S N -0.155 115.589 115.700 0.075 0.000 2.600 7 S HA 0.438 4.952 4.470 0.074 0.000 0.265 7 S C 0.498 175.133 174.600 0.058 0.000 1.325 7 S CA -0.605 57.629 58.200 0.057 0.000 1.002 7 S CB 0.665 63.899 63.200 0.057 0.000 0.921 7 S HN 0.706 nan 8.310 nan 0.000 0.554 8 G N -0.200 108.626 108.800 0.045 0.000 2.606 8 G HA2 0.503 4.508 3.960 0.074 0.000 0.252 8 G HA3 0.503 4.508 3.960 0.074 0.000 0.252 8 G C 0.304 175.232 174.900 0.046 0.000 1.206 8 G CA -0.480 44.645 45.100 0.041 0.000 0.861 8 G HN 1.195 nan 8.290 nan 0.000 0.561 9 A N -0.015 122.830 122.820 0.042 0.000 2.536 9 A HA 0.464 4.828 4.320 0.074 0.000 0.234 9 A C 0.455 178.070 177.584 0.053 0.000 1.076 9 A CA 0.389 52.455 52.037 0.050 0.000 0.769 9 A CB 0.162 19.184 19.000 0.036 0.000 1.020 9 A HN 0.680 nan 8.150 nan 0.000 0.508 10 E N -0.891 119.351 120.200 0.070 0.000 2.408 10 E HA 0.502 4.896 4.350 0.074 0.000 0.275 10 E C -1.476 175.189 176.600 0.108 0.000 0.935 10 E CA -0.854 55.591 56.400 0.074 0.000 0.775 10 E CB 2.066 31.802 29.700 0.059 0.000 1.277 10 E HN 0.712 nan 8.360 nan 0.000 0.455 11 V N -0.797 119.193 119.914 0.126 0.000 2.487 11 V HA 0.671 4.836 4.120 0.074 0.000 0.298 11 V C -0.719 175.468 176.094 0.156 0.000 1.028 11 V CA -0.770 61.653 62.300 0.204 0.000 0.860 11 V CB 1.451 33.457 31.823 0.305 0.000 0.991 11 V HN 0.465 nan 8.190 nan 0.000 0.427 12 K N 3.271 123.754 120.400 0.138 0.000 2.422 12 K HA 0.575 4.940 4.320 0.074 0.000 0.251 12 K C -0.845 175.782 176.600 0.045 0.000 0.933 12 K CA -0.805 55.528 56.287 0.076 0.000 0.798 12 K CB 2.600 35.133 32.500 0.055 0.000 1.238 12 K HN 0.650 nan 8.250 nan 0.000 0.428 13 K N 1.825 122.234 120.400 0.015 0.000 2.202 13 K HA 0.314 4.679 4.320 0.074 0.000 0.264 13 K C -2.385 174.208 176.600 -0.012 0.000 1.010 13 K CA -2.029 54.248 56.287 -0.017 0.000 0.940 13 K CB 0.120 32.606 32.500 -0.023 0.000 0.983 13 K HN 0.242 nan 8.250 nan 0.000 0.475 14 P HA -0.009 nan 4.420 nan 0.000 0.265 14 P C 0.650 177.942 177.300 -0.014 0.000 1.193 14 P CA 0.836 63.928 63.100 -0.015 0.000 0.765 14 P CB 0.454 32.139 31.700 -0.025 0.000 0.823 15 G N 1.471 110.266 108.800 -0.008 0.000 2.241 15 G HA2 -0.245 3.760 3.960 0.074 0.000 0.244 15 G HA3 -0.245 3.760 3.960 0.074 0.000 0.244 15 G C 0.528 175.420 174.900 -0.014 0.000 0.998 15 G CA 0.342 45.435 45.100 -0.012 0.000 0.621 15 G HN 0.760 nan 8.290 nan 0.000 0.519 16 S N -0.082 115.611 115.700 -0.012 0.000 2.652 16 S HA 0.792 5.306 4.470 0.074 0.000 0.267 16 S C 0.367 174.954 174.600 -0.022 0.000 1.201 16 S CA 0.706 58.897 58.200 -0.015 0.000 0.996 16 S CB 1.719 64.913 63.200 -0.009 0.000 1.054 16 S HN 1.960 nan 8.310 nan 0.000 0.561 17 S N -1.106 114.574 115.700 -0.033 0.000 2.599 17 S HA 0.769 5.283 4.470 0.074 0.000 0.294 17 S C -0.944 173.618 174.600 -0.065 0.000 1.094 17 S CA -0.751 57.417 58.200 -0.054 0.000 0.931 17 S CB 1.367 64.530 63.200 -0.062 0.000 1.093 17 S HN 1.318 nan 8.310 nan 0.000 0.488 18 V N 0.991 120.843 119.914 -0.103 0.000 2.876 18 V HA 0.770 4.934 4.120 0.074 0.000 0.312 18 V C -1.421 174.568 176.094 -0.175 0.000 1.085 18 V CA -0.763 61.466 62.300 -0.119 0.000 0.945 18 V CB 2.059 33.809 31.823 -0.122 0.000 1.017 18 V HN 1.107 nan 8.190 nan 0.000 0.428 19 K N 4.856 125.172 120.400 -0.139 0.000 2.559 19 K HA 0.665 5.029 4.320 0.074 0.000 0.249 19 K C -1.666 174.873 176.600 -0.101 0.000 0.958 19 K CA -0.486 55.716 56.287 -0.143 0.000 0.901 19 K CB 1.777 34.226 32.500 -0.086 0.000 1.124 19 K HN 0.572 nan 8.250 nan 0.000 0.437 20 V N 3.409 123.183 119.914 -0.235 0.000 2.509 20 V HA 0.301 4.465 4.120 0.074 0.000 0.284 20 V C 0.103 176.164 176.094 -0.054 0.000 1.047 20 V CA -0.540 61.662 62.300 -0.163 0.000 0.952 20 V CB 1.358 33.008 31.823 -0.288 0.000 0.988 20 V HN 0.913 nan 8.190 nan 0.000 0.469 21 S N 3.183 118.929 115.700 0.076 0.000 2.638 21 S HA 0.677 5.191 4.470 0.074 0.000 0.298 21 S C -0.563 174.113 174.600 0.127 0.000 1.111 21 S CA -0.751 57.426 58.200 -0.039 0.000 1.027 21 S CB 1.762 64.845 63.200 -0.195 0.000 1.064 21 S HN 0.907 nan 8.310 nan 0.000 0.525 22 c N 2.366 120.966 118.600 0.000 0.000 2.679 22 c HA 0.615 5.229 4.570 0.074 0.000 0.354 22 c C -0.656 173.347 174.090 -0.145 0.000 1.067 22 c CA -0.563 55.736 56.329 -0.051 0.000 1.317 22 c CB -0.130 42.272 42.510 -0.180 0.000 1.843 22 c HN 1.099 nan 8.230 nan 0.000 0.459 23 K N 4.292 124.605 120.400 -0.143 0.000 2.211 23 K HA 0.726 5.091 4.320 0.074 0.000 0.275 23 K C -0.239 176.250 176.600 -0.185 0.000 1.024 23 K CA -0.075 56.104 56.287 -0.180 0.000 0.887 23 K CB 1.079 33.488 32.500 -0.151 0.000 1.084 23 K HN 0.817 nan 8.250 nan 0.000 0.463 24 A N 3.366 126.023 122.820 -0.271 0.000 2.978 24 A HA 0.182 4.547 4.320 0.074 0.000 0.341 24 A C 0.377 177.781 177.584 -0.300 0.000 1.105 24 A CA -0.617 51.216 52.037 -0.340 0.000 0.819 24 A CB 0.219 18.726 19.000 -0.821 0.000 1.080 24 A HN 0.804 nan 8.150 nan 0.000 0.476 25 S N 0.450 116.048 115.700 -0.171 0.000 2.603 25 S HA 0.213 4.727 4.470 0.074 0.000 0.220 25 S C 0.952 175.543 174.600 -0.015 0.000 0.967 25 S CA 0.383 58.504 58.200 -0.132 0.000 0.920 25 S CB 0.010 63.143 63.200 -0.111 0.000 0.773 25 S HN 0.992 nan 8.310 nan 0.000 0.529 26 G N 0.145 108.987 108.800 0.071 0.000 2.420 26 G HA2 0.549 4.554 3.960 0.074 0.000 0.284 26 G HA3 0.549 4.554 3.960 0.074 0.000 0.284 26 G C 0.621 175.635 174.900 0.189 0.000 1.177 26 G CA -0.118 45.053 45.100 0.118 0.000 0.841 26 G HN 0.979 nan 8.290 nan 0.000 0.527 27 G N 0.278 109.141 108.800 0.104 0.000 2.598 27 G HA2 0.064 4.069 3.960 0.074 0.000 0.269 27 G HA3 0.064 4.069 3.960 0.074 0.000 0.269 27 G C 0.461 175.453 174.900 0.155 0.000 1.289 27 G CA 0.484 45.633 45.100 0.082 0.000 0.926 27 G HN 1.927 nan 8.290 nan 0.000 0.567 28 T N -2.343 112.295 114.554 0.140 0.000 2.743 28 T HA 0.510 4.904 4.350 0.074 0.000 0.293 28 T C 1.059 175.980 174.700 0.369 0.000 0.945 28 T CA 0.386 62.603 62.100 0.195 0.000 1.030 28 T CB 1.330 70.272 68.868 0.122 0.000 0.912 28 T HN 1.010 nan 8.240 nan 0.000 0.483 29 F N 3.579 123.642 119.950 0.188 0.000 2.192 29 F HA -0.119 4.452 4.527 0.074 0.000 0.301 29 F C 2.457 178.404 175.800 0.245 0.000 1.079 29 F CA 1.767 59.882 58.000 0.191 0.000 1.303 29 F CB -0.688 38.329 39.000 0.028 0.000 1.024 29 F HN 0.745 nan 8.300 nan 0.000 0.494 30 S N -0.879 114.944 115.700 0.204 0.000 2.555 30 S HA -0.079 4.436 4.470 0.074 0.000 0.230 30 S C 1.406 176.114 174.600 0.180 0.000 0.978 30 S CA 0.766 59.053 58.200 0.146 0.000 0.934 30 S CB -0.530 62.773 63.200 0.173 0.000 0.766 30 S HN 0.379 nan 8.310 nan 0.000 0.533 31 N N 0.325 119.110 118.700 0.142 0.000 2.336 31 N HA 0.237 5.021 4.740 0.074 0.000 0.189 31 N C -0.614 174.854 175.510 -0.070 0.000 1.113 31 N CA 0.116 53.178 53.050 0.021 0.000 0.858 31 N CB -0.069 38.388 38.487 -0.049 0.000 0.970 31 N HN 0.472 nan 8.380 nan 0.000 0.471 32 Y N 0.434 120.684 120.300 -0.083 0.000 2.334 32 Y HA 0.528 5.121 4.550 0.072 0.000 0.325 32 Y C 0.511 176.346 175.900 -0.108 0.000 1.308 32 Y CA -1.036 56.999 58.100 -0.109 0.000 1.389 32 Y CB 1.016 39.395 38.460 -0.136 0.000 1.328 32 Y HN -0.124 nan 8.280 nan 0.000 0.532 33 A N 2.203 125.083 122.820 0.101 0.000 2.855 33 A HA 0.433 4.798 4.320 0.074 0.000 0.313 33 A C -1.460 176.144 177.584 0.035 0.000 1.173 33 A CA -0.536 51.535 52.037 0.057 0.000 0.753 33 A CB -0.315 18.725 19.000 0.067 0.000 1.200 33 A HN 0.482 nan 8.150 nan 0.000 0.442 34 I N 2.784 123.331 120.570 -0.039 0.000 2.389 34 I HA 0.093 4.308 4.170 0.074 0.000 0.295 34 I C 0.033 176.012 176.117 -0.230 0.000 1.117 34 I CA 0.252 61.444 61.300 -0.180 0.000 1.317 34 I CB -0.928 36.956 38.000 -0.195 0.000 1.431 34 I HN 0.503 nan 8.210 nan 0.000 0.521 35 N N 5.486 123.975 118.700 -0.353 0.000 2.466 35 N HA 0.386 5.171 4.740 0.074 0.000 0.294 35 N C -1.225 173.899 175.510 -0.643 0.000 1.129 35 N CA -0.421 52.453 53.050 -0.293 0.000 0.931 35 N CB 1.892 40.299 38.487 -0.133 0.000 1.193 35 N HN 0.365 nan 8.380 nan 0.000 0.500 36 W N 0.745 121.889 121.300 -0.261 0.000 2.471 36 W HA 0.467 5.167 4.660 0.067 0.000 0.318 36 W C -0.637 175.777 176.519 -0.176 0.000 1.034 36 W CA -0.607 56.614 57.345 -0.207 0.000 1.224 36 W CB 1.213 30.551 29.460 -0.202 0.000 1.335 36 W HN -0.025 nan 8.180 nan 0.000 0.452 37 V N 4.386 124.393 119.914 0.155 0.000 2.448 37 V HA 0.496 4.661 4.120 0.074 0.000 0.295 37 V C 0.063 176.356 176.094 0.331 0.000 1.025 37 V CA -1.266 61.178 62.300 0.241 0.000 0.859 37 V CB 1.383 33.375 31.823 0.282 0.000 0.988 37 V HN 0.543 nan 8.190 nan 0.000 0.431 38 R N 3.796 124.418 120.500 0.204 0.000 2.536 38 R HA 0.665 5.049 4.340 0.074 0.000 0.279 38 R C -0.689 175.647 176.300 0.060 0.000 1.001 38 R CA -0.542 55.555 56.100 -0.005 0.000 1.027 38 R CB 1.399 31.659 30.300 -0.067 0.000 1.096 38 R HN 0.787 nan 8.270 nan 0.000 0.502 39 Q N 2.645 122.404 119.800 -0.069 0.000 2.483 39 Q HA 0.366 4.751 4.340 0.074 0.000 0.245 39 Q C -1.716 174.254 176.000 -0.051 0.000 0.902 39 Q CA -0.491 55.335 55.803 0.038 0.000 0.767 39 Q CB 1.848 30.698 28.738 0.185 0.000 1.341 39 Q HN 0.825 nan 8.270 nan 0.000 0.453 40 A N 4.402 127.211 122.820 -0.018 0.000 2.351 40 A HA 0.578 4.942 4.320 0.074 0.000 0.257 40 A C -2.326 175.271 177.584 0.020 0.000 1.087 40 A CA -1.215 50.814 52.037 -0.014 0.000 0.798 40 A CB -0.059 18.957 19.000 0.026 0.000 1.033 40 A HN 0.576 nan 8.150 nan 0.000 0.488 41 P HA 0.156 nan 4.420 nan 0.000 0.258 41 P C 0.978 178.307 177.300 0.049 0.000 1.172 41 P CA 2.191 65.319 63.100 0.046 0.000 0.762 41 P CB 0.267 32.004 31.700 0.061 0.000 0.764 42 G N 1.459 110.288 108.800 0.049 0.000 2.184 42 G HA2 -0.221 3.784 3.960 0.074 0.000 0.264 42 G HA3 -0.221 3.784 3.960 0.074 0.000 0.264 42 G C 0.217 175.145 174.900 0.048 0.000 0.975 42 G CA -0.163 44.966 45.100 0.048 0.000 0.642 42 G HN 0.501 nan 8.290 nan 0.000 0.536 43 Q N -0.074 119.757 119.800 0.053 0.000 2.252 43 Q HA 0.667 5.051 4.340 0.074 0.000 0.256 43 Q C 0.976 177.017 176.000 0.068 0.000 1.020 43 Q CA 0.062 55.901 55.803 0.060 0.000 0.913 43 Q CB 1.010 29.787 28.738 0.066 0.000 1.286 43 Q HN 0.427 nan 8.270 nan 0.000 0.480 44 G N -0.251 108.595 108.800 0.078 0.000 2.535 44 G HA2 0.485 4.489 3.960 0.074 0.000 0.282 44 G HA3 0.485 4.489 3.960 0.074 0.000 0.282 44 G C -0.413 174.559 174.900 0.119 0.000 1.350 44 G CA -0.635 44.517 45.100 0.087 0.000 1.039 44 G HN 0.372 nan 8.290 nan 0.000 0.509 45 L N -0.201 121.106 121.223 0.140 0.000 2.371 45 L HA 0.410 4.795 4.340 0.074 0.000 0.272 45 L C 0.316 177.329 176.870 0.237 0.000 1.124 45 L CA -0.067 54.894 54.840 0.200 0.000 0.816 45 L CB 1.187 43.380 42.059 0.224 0.000 1.129 45 L HN 0.574 nan 8.230 nan 0.000 0.448 46 E N 2.190 122.553 120.200 0.273 0.000 2.260 46 E HA 0.136 4.531 4.350 0.074 0.000 0.266 46 E C -1.614 175.204 176.600 0.364 0.000 0.887 46 E CA -0.781 55.810 56.400 0.319 0.000 0.777 46 E CB 1.224 31.110 29.700 0.310 0.000 1.205 46 E HN 0.468 nan 8.360 nan 0.000 0.414 47 W N 6.742 128.179 121.300 0.229 0.000 2.253 47 W HA 0.156 4.849 4.660 0.056 0.000 0.322 47 W C 0.191 176.828 176.519 0.198 0.000 1.342 47 W CA 0.107 57.571 57.345 0.198 0.000 1.218 47 W CB 0.705 30.293 29.460 0.212 0.000 1.205 47 W HN 0.722 nan 8.180 nan 0.000 0.551 48 M N 4.465 123.723 119.600 -0.570 0.000 2.657 48 M HA 0.352 4.876 4.480 0.074 0.000 0.262 48 M C 1.007 176.694 176.300 -1.023 0.000 1.213 48 M CA 1.042 55.909 55.300 -0.721 0.000 1.182 48 M CB 0.172 32.343 32.600 -0.715 0.000 1.303 48 M HN 0.569 nan 8.290 nan 0.000 0.501 49 G N -0.762 107.101 108.800 -1.562 0.000 2.324 49 G HA2 0.463 4.467 3.960 0.074 0.000 0.293 49 G HA3 0.463 4.467 3.960 0.074 0.000 0.293 49 G C -1.589 173.033 174.900 -0.464 0.000 1.297 49 G CA -0.378 43.928 45.100 -1.323 0.000 0.853 49 G HN 0.410 nan 8.290 nan 0.000 0.535 50 G N -1.465 107.278 108.800 -0.096 0.000 2.608 50 G HA2 0.819 4.824 3.960 0.074 0.000 0.291 50 G HA3 0.819 4.824 3.960 0.074 0.000 0.291 50 G C -0.889 174.038 174.900 0.044 0.000 1.425 50 G CA 0.336 45.498 45.100 0.103 0.000 0.787 50 G HN 1.549 nan 8.290 nan 0.000 0.484 51 I N -1.195 119.412 120.570 0.061 0.000 3.916 51 I HA 0.726 4.940 4.170 0.074 0.000 0.277 51 I C -2.844 173.283 176.117 0.017 0.000 1.112 51 I CA -1.991 59.328 61.300 0.032 0.000 1.349 51 I CB 2.352 40.365 38.000 0.021 0.000 1.205 51 I HN 0.421 nan 8.210 nan 0.000 0.400 52 P HA 0.653 nan 4.420 nan 0.000 0.310 52 P C -0.403 176.841 177.300 -0.095 0.000 1.363 52 P CA -0.098 62.794 63.100 -0.347 0.000 1.157 52 P CB 2.807 33.705 31.700 -1.337 0.000 1.681 53 I N -1.937 118.609 120.570 -0.041 0.000 4.497 53 I HA -0.461 3.753 4.170 0.074 0.000 0.059 53 I C 1.374 177.423 176.117 -0.114 0.000 0.607 53 I CA 1.596 62.855 61.300 -0.069 0.000 0.958 53 I CB -1.448 36.466 38.000 -0.142 0.000 0.864 53 I HN 0.306 nan 8.210 nan 0.000 0.166 54 F N 1.072 121.015 119.950 -0.011 0.000 2.234 54 F HA -0.044 4.528 4.527 0.074 0.000 0.299 54 F C 1.444 177.243 175.800 -0.002 0.000 1.087 54 F CA 2.030 60.029 58.000 -0.002 0.000 1.340 54 F CB -0.400 38.597 39.000 -0.005 0.000 1.031 54 F HN 0.260 nan 8.300 nan 0.000 0.500 55 N N 0.341 119.135 118.700 0.157 0.000 2.740 55 N HA -0.207 4.577 4.740 0.074 0.000 0.248 55 N C -0.823 174.736 175.510 0.082 0.000 1.062 55 N CA -0.130 52.975 53.050 0.091 0.000 0.704 55 N CB -1.366 37.163 38.487 0.070 0.000 0.968 55 N HN 0.183 nan 8.380 nan 0.000 0.547 56 I N 0.867 121.487 120.570 0.084 0.000 2.304 56 I HA 0.486 4.701 4.170 0.074 0.000 0.291 56 I C 0.668 176.767 176.117 -0.030 0.000 1.018 56 I CA -0.405 60.906 61.300 0.019 0.000 1.260 56 I CB 1.176 39.190 38.000 0.022 0.000 1.390 56 I HN 0.134 nan 8.210 nan 0.000 0.475 57 A N 6.804 129.565 122.820 -0.098 0.000 2.337 57 A HA 0.751 5.116 4.320 0.074 0.000 0.331 57 A C -0.860 176.536 177.584 -0.314 0.000 1.137 57 A CA -0.454 51.486 52.037 -0.161 0.000 0.807 57 A CB 1.008 19.933 19.000 -0.125 0.000 1.250 57 A HN 0.718 nan 8.150 nan 0.000 0.468 58 H N -0.186 118.820 119.070 -0.107 0.000 2.771 58 H HA 0.472 5.073 4.556 0.075 0.000 0.361 58 H C -1.823 173.440 175.328 -0.109 0.000 1.108 58 H CA 0.048 56.160 56.048 0.108 0.000 1.201 58 H CB 1.660 31.622 29.762 0.333 0.000 1.681 58 H HN 0.664 nan 8.280 nan 0.000 0.534 59 Y N -0.059 120.420 120.300 0.298 0.000 2.499 59 Y HA 0.501 5.094 4.550 0.071 0.000 0.347 59 Y C 0.297 176.309 175.900 0.186 0.000 0.987 59 Y CA -0.927 57.218 58.100 0.077 0.000 1.044 59 Y CB 1.778 40.278 38.460 0.066 0.000 1.245 59 Y HN 0.687 nan 8.280 nan 0.000 0.461 60 A N 1.632 124.578 122.820 0.211 0.000 2.388 60 A HA 0.205 4.570 4.320 0.074 0.000 0.257 60 A C 1.210 179.001 177.584 0.345 0.000 1.095 60 A CA -0.429 51.854 52.037 0.410 0.000 0.791 60 A CB 0.826 20.100 19.000 0.456 0.000 1.029 60 A HN 0.917 nan 8.150 nan 0.000 0.489 61 Q N 1.501 121.461 119.800 0.266 0.000 2.112 61 Q HA -0.223 4.161 4.340 0.074 0.000 0.206 61 Q C 1.961 177.987 176.000 0.044 0.000 0.987 61 Q CA 2.550 58.441 55.803 0.146 0.000 0.858 61 Q CB -0.227 28.580 28.738 0.115 0.000 0.905 61 Q HN 0.808 nan 8.270 nan 0.000 0.420 62 R N -1.460 119.010 120.500 -0.050 0.000 2.193 62 R HA -0.106 4.278 4.340 0.074 0.000 0.229 62 R C 0.805 176.797 176.300 -0.513 0.000 1.110 62 R CA 1.306 57.207 56.100 -0.333 0.000 0.988 62 R CB -0.063 29.913 30.300 -0.540 0.000 0.871 62 R HN 0.349 nan 8.270 nan 0.000 0.458 63 F N -0.415 119.563 119.950 0.047 0.000 2.704 63 F HA 0.239 4.802 4.527 0.059 0.000 0.304 63 F C 0.415 176.194 175.800 -0.035 0.000 1.094 63 F CA -0.501 57.510 58.000 0.017 0.000 1.275 63 F CB 0.236 39.254 39.000 0.031 0.000 1.073 63 F HN -0.172 nan 8.300 nan 0.000 0.586 64 Q N 0.690 120.541 119.800 0.085 0.000 2.263 64 Q HA 0.299 4.683 4.340 0.074 0.000 0.289 64 Q C 1.276 177.230 176.000 -0.076 0.000 1.061 64 Q CA 1.255 57.025 55.803 -0.055 0.000 0.927 64 Q CB 0.452 29.174 28.738 -0.027 0.000 1.154 64 Q HN 0.574 nan 8.270 nan 0.000 0.378 65 G N 2.656 111.372 108.800 -0.139 0.000 2.308 65 G HA2 -0.289 3.715 3.960 0.074 0.000 0.221 65 G HA3 -0.289 3.715 3.960 0.074 0.000 0.221 65 G C 0.937 175.792 174.900 -0.075 0.000 1.032 65 G CA 0.144 45.185 45.100 -0.099 0.000 0.623 65 G HN 0.598 nan 8.290 nan 0.000 0.506 66 R N -0.211 120.265 120.500 -0.039 0.000 2.254 66 R HA 0.413 4.798 4.340 0.074 0.000 0.193 66 R C 0.317 176.606 176.300 -0.020 0.000 0.929 66 R CA 0.811 56.905 56.100 -0.010 0.000 1.038 66 R CB 0.864 31.190 30.300 0.043 0.000 1.009 66 R HN 0.340 nan 8.270 nan 0.000 0.512 67 V N 0.249 120.147 119.914 -0.027 0.000 2.715 67 V HA 0.325 4.489 4.120 0.074 0.000 0.310 67 V C -0.452 175.606 176.094 -0.061 0.000 1.054 67 V CA -0.751 61.523 62.300 -0.043 0.000 0.928 67 V CB 2.015 33.846 31.823 0.014 0.000 1.007 67 V HN -0.043 nan 8.190 nan 0.000 0.437 68 S N 4.133 119.820 115.700 -0.023 0.000 2.647 68 S HA 0.712 5.226 4.470 0.074 0.000 0.300 68 S C -1.059 173.589 174.600 0.079 0.000 1.129 68 S CA -0.463 57.772 58.200 0.058 0.000 1.029 68 S CB 0.657 63.843 63.200 -0.024 0.000 1.007 68 S HN 0.541 nan 8.310 nan 0.000 0.484 69 I N 4.690 125.394 120.570 0.223 0.000 2.354 69 I HA 0.475 4.690 4.170 0.074 0.000 0.292 69 I C 0.341 176.529 176.117 0.119 0.000 0.989 69 I CA -0.296 61.044 61.300 0.066 0.000 1.188 69 I CB 2.097 40.076 38.000 -0.036 0.000 1.342 69 I HN 0.740 nan 8.210 nan 0.000 0.457 70 T N 2.390 117.036 114.554 0.153 0.000 2.838 70 T HA 0.913 5.308 4.350 0.074 0.000 0.292 70 T C -0.836 174.027 174.700 0.273 0.000 1.113 70 T CA -0.982 61.223 62.100 0.175 0.000 1.008 70 T CB 2.222 71.164 68.868 0.122 0.000 1.259 70 T HN 0.671 nan 8.240 nan 0.000 0.520 71 A N 0.590 123.559 122.820 0.249 0.000 2.486 71 A HA 0.698 5.062 4.320 0.074 0.000 0.300 71 A C -1.702 176.085 177.584 0.339 0.000 1.048 71 A CA -0.677 51.551 52.037 0.319 0.000 0.696 71 A CB 1.841 20.937 19.000 0.160 0.000 1.278 71 A HN 0.841 nan 8.150 nan 0.000 0.405 72 D N 1.446 122.098 120.400 0.420 0.000 2.453 72 D HA 0.205 4.889 4.640 0.074 0.000 0.238 72 D C 0.812 177.238 176.300 0.210 0.000 1.088 72 D CA -0.259 53.908 54.000 0.278 0.000 0.854 72 D CB 1.343 42.302 40.800 0.265 0.000 1.076 72 D HN 0.653 nan 8.370 nan 0.000 0.533 73 E N 2.143 122.478 120.200 0.225 0.000 2.118 73 E HA -0.226 4.169 4.350 0.074 0.000 0.195 73 E C 1.399 177.981 176.600 -0.029 0.000 0.992 73 E CA 1.410 57.905 56.400 0.159 0.000 0.804 73 E CB 0.287 30.082 29.700 0.158 0.000 0.741 73 E HN 0.493 nan 8.360 nan 0.000 0.458 74 S N -0.330 115.365 115.700 -0.008 0.000 2.383 74 S HA -0.158 4.356 4.470 0.074 0.000 0.229 74 S C 2.020 176.568 174.600 -0.087 0.000 1.030 74 S CA 1.774 59.952 58.200 -0.036 0.000 1.002 74 S CB -0.623 62.572 63.200 -0.009 0.000 0.829 74 S HN 0.385 nan 8.310 nan 0.000 0.467 75 T N -2.902 111.585 114.554 -0.112 0.000 3.092 75 T HA 0.403 4.798 4.350 0.074 0.000 0.258 75 T C 0.543 175.039 174.700 -0.340 0.000 1.031 75 T CA 0.317 62.325 62.100 -0.154 0.000 0.925 75 T CB -0.249 68.585 68.868 -0.057 0.000 1.036 75 T HN 0.296 nan 8.240 nan 0.000 0.544 76 S N 0.999 116.321 115.700 -0.630 0.000 3.581 76 S HA -0.140 4.374 4.470 0.074 0.000 0.354 76 S C 0.176 174.149 174.600 -1.045 0.000 1.059 76 S CA 0.939 58.283 58.200 -1.427 0.000 1.060 76 S CB -2.049 60.620 63.200 -0.886 0.000 0.908 76 S HN 0.838 nan 8.310 nan 0.000 0.475 77 T N 1.231 115.492 114.554 -0.487 0.000 2.863 77 T HA 0.751 5.146 4.350 0.074 0.000 0.285 77 T C 0.014 174.711 174.700 -0.004 0.000 1.009 77 T CA 0.055 62.016 62.100 -0.232 0.000 0.989 77 T CB 1.953 70.632 68.868 -0.314 0.000 1.004 77 T HN 0.502 nan 8.240 nan 0.000 0.455 78 A N 2.380 125.162 122.820 -0.064 0.000 2.337 78 A HA 0.893 5.257 4.320 0.074 0.000 0.331 78 A C -1.673 175.873 177.584 -0.063 0.000 1.137 78 A CA -0.683 51.419 52.037 0.108 0.000 0.807 78 A CB 0.824 19.935 19.000 0.186 0.000 1.250 78 A HN 0.785 nan 8.150 nan 0.000 0.468 79 Y N 0.207 120.648 120.300 0.234 0.000 2.545 79 Y HA 0.680 5.274 4.550 0.074 0.000 0.348 79 Y C -0.055 175.695 175.900 -0.249 0.000 1.002 79 Y CA -1.034 57.092 58.100 0.044 0.000 1.039 79 Y CB 2.179 40.618 38.460 -0.035 0.000 1.271 79 Y HN 0.554 nan 8.280 nan 0.000 0.467 80 M N 3.087 122.337 119.600 -0.583 0.000 2.093 80 M HA 0.349 4.873 4.480 0.074 0.000 0.297 80 M C -1.483 174.461 176.300 -0.593 0.000 0.938 80 M CA -0.334 54.400 55.300 -0.943 0.000 0.920 80 M CB 1.425 32.742 32.600 -2.137 0.000 1.517 80 M HN 0.984 nan 8.290 nan 0.000 0.427 81 E N 4.799 124.785 120.200 -0.358 0.000 2.212 81 E HA 0.854 5.248 4.350 0.074 0.000 0.270 81 E C -1.809 174.640 176.600 -0.251 0.000 0.956 81 E CA -0.607 55.631 56.400 -0.270 0.000 0.825 81 E CB 1.864 31.462 29.700 -0.171 0.000 1.167 81 E HN 0.804 nan 8.360 nan 0.000 0.400 82 L N 2.444 123.671 121.223 0.006 0.000 2.643 82 L HA 0.485 4.869 4.340 0.074 0.000 0.256 82 L C -0.734 176.153 176.870 0.028 0.000 0.931 82 L CA -0.650 54.207 54.840 0.027 0.000 0.895 82 L CB 2.153 44.227 42.059 0.026 0.000 1.430 82 L HN 0.599 nan 8.230 nan 0.000 0.419 83 R N 0.234 120.761 120.500 0.045 0.000 2.912 83 R HA 0.531 4.916 4.340 0.074 0.000 0.262 83 R C 0.498 176.824 176.300 0.043 0.000 1.057 83 R CA -0.804 55.315 56.100 0.033 0.000 0.981 83 R CB 1.945 32.263 30.300 0.030 0.000 1.201 83 R HN 0.585 nan 8.270 nan 0.000 0.484 84 S N 1.134 116.849 115.700 0.024 0.000 2.365 84 S HA -0.183 4.331 4.470 0.074 0.000 0.225 84 S C 1.255 175.882 174.600 0.045 0.000 1.039 84 S CA 1.808 60.022 58.200 0.023 0.000 1.033 84 S CB -0.172 63.029 63.200 0.000 0.000 0.887 84 S HN 0.543 nan 8.310 nan 0.000 0.447 85 E N 1.450 121.677 120.200 0.045 0.000 2.267 85 E HA -0.125 4.270 4.350 0.074 0.000 0.197 85 E C 1.290 177.945 176.600 0.092 0.000 0.998 85 E CA 0.972 57.407 56.400 0.058 0.000 0.830 85 E CB -0.229 29.500 29.700 0.048 0.000 0.751 85 E HN 0.418 nan 8.360 nan 0.000 0.491 86 D N 0.398 120.867 120.400 0.116 0.000 2.312 86 D HA -0.043 4.641 4.640 0.074 0.000 0.211 86 D C 0.065 176.477 176.300 0.187 0.000 0.964 86 D CA 0.595 54.706 54.000 0.186 0.000 0.877 86 D CB -0.187 40.731 40.800 0.198 0.000 0.924 86 D HN 0.083 nan 8.370 nan 0.000 0.515 87 T N 1.502 116.132 114.554 0.127 0.000 2.822 87 T HA 0.324 4.719 4.350 0.074 0.000 0.288 87 T C 0.256 174.977 174.700 0.035 0.000 0.991 87 T CA 0.263 62.429 62.100 0.111 0.000 1.176 87 T CB 0.562 69.489 68.868 0.098 0.000 0.951 87 T HN 0.184 nan 8.240 nan 0.000 0.526 88 A N 3.270 126.067 122.820 -0.038 0.000 2.490 88 A HA 0.590 4.955 4.320 0.074 0.000 0.292 88 A C -1.234 176.130 177.584 -0.366 0.000 1.047 88 A CA -0.792 51.100 52.037 -0.241 0.000 0.632 88 A CB 0.813 19.555 19.000 -0.428 0.000 1.323 88 A HN 0.558 nan 8.150 nan 0.000 0.448 89 V N 0.768 120.443 119.914 -0.397 0.000 2.407 89 V HA 0.538 4.703 4.120 0.074 0.000 0.278 89 V C -1.059 174.664 176.094 -0.618 0.000 1.037 89 V CA 0.031 62.092 62.300 -0.399 0.000 0.900 89 V CB 0.664 32.271 31.823 -0.360 0.000 0.983 89 V HN 0.576 nan 8.190 nan 0.000 0.459 90 F N 4.709 124.542 119.950 -0.195 0.000 2.411 90 F HA 0.580 5.156 4.527 0.083 0.000 0.352 90 F C -0.185 175.577 175.800 -0.063 0.000 1.123 90 F CA -0.490 57.484 58.000 -0.043 0.000 1.044 90 F CB 1.001 40.041 39.000 0.068 0.000 1.135 90 F HN 0.361 nan 8.300 nan 0.000 0.461 91 Y N 1.818 122.329 120.300 0.351 0.000 2.387 91 Y HA 0.532 5.122 4.550 0.067 0.000 0.336 91 Y C 0.322 176.179 175.900 -0.072 0.000 1.067 91 Y CA -1.196 57.035 58.100 0.218 0.000 1.114 91 Y CB 1.396 40.068 38.460 0.354 0.000 1.208 91 Y HN 0.681 nan 8.280 nan 0.000 0.458 92 c N 0.824 119.281 118.600 -0.238 0.000 2.391 92 c HA 1.023 5.638 4.570 0.074 0.000 0.339 92 c C -0.089 173.618 174.090 -0.638 0.000 1.205 92 c CA -0.757 55.034 56.329 -0.897 0.000 1.937 92 c CB 0.256 41.952 42.510 -1.356 0.000 2.341 92 c HN 1.026 nan 8.230 nan 0.000 0.516 93 A N 1.638 123.945 122.820 -0.856 0.000 2.612 93 A HA 0.924 5.288 4.320 0.074 0.000 0.293 93 A C -0.707 176.507 177.584 -0.618 0.000 1.075 93 A CA 0.051 51.508 52.037 -0.968 0.000 0.680 93 A CB 1.465 19.264 19.000 -2.002 0.000 1.279 93 A HN 2.041 nan 8.150 nan 0.000 0.411 94 S N 0.319 115.864 115.700 -0.259 0.000 2.588 94 S HA 0.826 5.340 4.470 0.074 0.000 0.269 94 S C -3.266 171.392 174.600 0.097 0.000 1.157 94 S CA -0.953 57.268 58.200 0.034 0.000 0.824 94 S CB 1.839 65.089 63.200 0.083 0.000 1.126 94 S HN 0.398 nan 8.310 nan 0.000 0.464 95 P HA 0.235 nan 4.420 nan 0.000 0.274 95 P C -1.210 176.082 177.300 -0.014 0.000 1.237 95 P CA -0.207 62.909 63.100 0.027 0.000 0.793 95 P CB 0.120 31.806 31.700 -0.022 0.000 0.977 96 Y N 2.995 123.241 120.300 -0.090 0.000 2.497 96 Y HA 0.139 4.733 4.550 0.072 0.000 0.334 96 Y C -1.831 173.927 175.900 -0.236 0.000 1.199 96 Y CA -1.554 56.462 58.100 -0.140 0.000 1.425 96 Y CB -0.372 38.039 38.460 -0.082 0.000 1.291 96 Y HN 0.332 nan 8.280 nan 0.000 0.562 97 P HA -0.002 nan 4.420 nan 0.000 0.265 97 P C -0.618 176.501 177.300 -0.303 0.000 1.222 97 P CA 0.169 62.843 63.100 -0.710 0.000 0.767 97 P CB 0.292 31.354 31.700 -1.063 0.000 0.801 98 N N 2.304 120.920 118.700 -0.140 0.000 2.371 98 N HA -0.025 4.760 4.740 0.074 0.000 0.243 98 N C 0.518 176.011 175.510 -0.028 0.000 1.287 98 N CA 0.482 53.514 53.050 -0.030 0.000 0.911 98 N CB 0.459 38.933 38.487 -0.021 0.000 1.142 98 N HN 0.436 nan 8.380 nan 0.000 0.451 99 D N 0.541 120.947 120.400 0.010 0.000 2.563 99 D HA 0.073 4.757 4.640 0.074 0.000 0.237 99 D C -0.705 175.609 176.300 0.023 0.000 1.282 99 D CA -0.259 53.751 54.000 0.018 0.000 0.816 99 D CB 0.076 40.895 40.800 0.031 0.000 1.066 99 D HN 0.312 nan 8.370 nan 0.000 0.501 100 F N 1.616 121.558 119.950 -0.014 0.000 2.423 100 F HA 0.237 4.802 4.527 0.062 0.000 0.356 100 F C 1.657 177.485 175.800 0.046 0.000 1.170 100 F CA -0.717 57.213 58.000 -0.116 0.000 1.163 100 F CB 0.746 39.446 39.000 -0.501 0.000 1.318 100 F HN -0.238 nan 8.300 nan 0.000 0.569 101 D N 2.403 122.909 120.400 0.177 0.000 2.084 101 D HA -0.095 4.589 4.640 0.074 0.000 0.194 101 D C 0.778 177.243 176.300 0.276 0.000 0.990 101 D CA 1.430 55.556 54.000 0.208 0.000 0.826 101 D CB 0.260 41.180 40.800 0.200 0.000 0.971 101 D HN 0.301 nan 8.370 nan 0.000 0.453 102 L N -0.110 121.224 121.223 0.185 0.000 2.322 102 L HA 0.352 4.737 4.340 0.074 0.000 0.279 102 L C -0.970 175.891 176.870 -0.014 0.000 1.036 102 L CA -0.676 54.268 54.840 0.173 0.000 0.807 102 L CB 1.314 43.459 42.059 0.144 0.000 1.226 102 L HN -0.051 nan 8.230 nan 0.000 0.433 103 W N 0.743 122.072 121.300 0.048 0.000 2.998 103 W HA 0.611 5.308 4.660 0.063 0.000 0.335 103 W C 0.358 176.893 176.519 0.026 0.000 1.110 103 W CA -0.472 56.873 57.345 0.000 0.000 1.230 103 W CB 1.876 31.313 29.460 -0.039 0.000 1.405 103 W HN 0.486 nan 8.180 nan 0.000 0.493 104 G N 1.319 110.261 108.800 0.236 0.000 2.599 104 G HA2 0.310 4.315 3.960 0.074 0.000 0.264 104 G HA3 0.310 4.315 3.960 0.074 0.000 0.264 104 G C 0.730 175.827 174.900 0.329 0.000 1.200 104 G CA -0.789 44.427 45.100 0.192 0.000 0.896 104 G HN 0.684 nan 8.290 nan 0.000 0.536 105 R N -0.060 120.585 120.500 0.241 0.000 2.323 105 R HA 0.321 4.706 4.340 0.074 0.000 0.198 105 R C 0.893 177.382 176.300 0.314 0.000 0.988 105 R CA 0.453 56.709 56.100 0.259 0.000 1.041 105 R CB -0.406 29.985 30.300 0.152 0.000 0.926 105 R HN 1.323 nan 8.270 nan 0.000 0.476 106 G N 0.012 108.962 108.800 0.249 0.000 2.712 106 G HA2 -0.150 3.854 3.960 0.074 0.000 0.686 106 G HA3 -0.150 3.854 3.960 0.074 0.000 0.686 106 G C -0.880 173.994 174.900 -0.043 0.000 1.181 106 G CA -0.456 44.570 45.100 -0.123 0.000 0.762 106 G HN 0.115 nan 8.290 nan 0.000 0.641 107 T N 1.731 116.258 114.554 -0.045 0.000 2.890 107 T HA 0.514 4.909 4.350 0.074 0.000 0.295 107 T C -0.082 174.661 174.700 0.071 0.000 0.993 107 T CA -0.416 61.722 62.100 0.063 0.000 0.979 107 T CB 1.484 70.442 68.868 0.151 0.000 0.967 107 T HN 1.098 nan 8.240 nan 0.000 0.441 108 L N 5.417 126.668 121.223 0.047 0.000 2.305 108 L HA 0.673 5.058 4.340 0.074 0.000 0.281 108 L C -0.885 176.063 176.870 0.130 0.000 1.085 108 L CA -0.045 54.829 54.840 0.058 0.000 0.813 108 L CB 0.693 42.771 42.059 0.031 0.000 1.157 108 L HN 0.415 nan 8.230 nan 0.000 0.436 109 V N 4.379 124.409 119.914 0.194 0.000 2.407 109 V HA 0.459 4.624 4.120 0.074 0.000 0.291 109 V C -0.126 176.085 176.094 0.195 0.000 1.018 109 V CA -0.477 61.955 62.300 0.220 0.000 0.842 109 V CB 1.620 33.650 31.823 0.344 0.000 0.996 109 V HN 0.860 nan 8.190 nan 0.000 0.426 110 T N 4.491 119.154 114.554 0.182 0.000 2.758 110 T HA 0.494 4.889 4.350 0.074 0.000 0.285 110 T C -0.230 174.586 174.700 0.194 0.000 0.981 110 T CA -0.374 61.849 62.100 0.205 0.000 0.965 110 T CB 1.583 70.614 68.868 0.272 0.000 0.927 110 T HN 0.307 nan 8.240 nan 0.000 0.448 111 V N 3.570 123.570 119.914 0.143 0.000 2.333 111 V HA 0.671 4.836 4.120 0.074 0.000 0.274 111 V C 0.141 176.255 176.094 0.033 0.000 1.028 111 V CA -0.289 62.064 62.300 0.088 0.000 0.851 111 V CB 1.040 32.906 31.823 0.072 0.000 1.000 111 V HN 0.929 nan 8.190 nan 0.000 0.456 112 S N 5.793 121.482 115.700 -0.018 0.000 2.533 112 S HA 0.573 5.087 4.470 0.074 0.000 0.271 112 S C -2.478 171.985 174.600 -0.229 0.000 1.143 112 S CA -0.984 57.113 58.200 -0.172 0.000 0.891 112 S CB 2.536 65.525 63.200 -0.351 0.000 1.105 112 S HN 0.420 nan 8.310 nan 0.000 0.468 113 P HA 0.210 nan 4.420 nan 0.000 0.233 113 P C 0.096 177.249 177.300 -0.245 0.000 1.167 113 P CA 0.431 63.424 63.100 -0.179 0.000 0.770 113 P CB 0.058 31.677 31.700 -0.135 0.000 0.837 114 A N -0.705 121.858 122.820 -0.428 0.000 2.272 114 A HA 0.545 4.909 4.320 0.074 0.000 0.275 114 A C 0.526 177.804 177.584 -0.511 0.000 1.096 114 A CA 0.143 51.884 52.037 -0.494 0.000 0.822 114 A CB 0.236 18.843 19.000 -0.654 0.000 1.088 114 A HN 0.020 nan 8.150 nan 0.000 0.495 115 S N -1.252 114.302 115.700 -0.243 0.000 2.751 115 S HA 0.568 5.083 4.470 0.074 0.000 0.310 115 S C -0.046 174.696 174.600 0.236 0.000 1.128 115 S CA -0.553 57.651 58.200 0.005 0.000 0.931 115 S CB 1.257 64.474 63.200 0.028 0.000 1.177 115 S HN 0.783 nan 8.310 nan 0.000 0.530 116 T N 2.485 117.236 114.554 0.328 0.000 2.946 116 T HA 0.209 4.603 4.350 0.074 0.000 0.312 116 T C -0.081 174.794 174.700 0.291 0.000 1.066 116 T CA 0.624 62.943 62.100 0.365 0.000 1.138 116 T CB -0.203 68.797 68.868 0.220 0.000 1.014 116 T HN 0.512 nan 8.240 nan 0.000 0.544 117 K N 1.100 121.723 120.400 0.372 0.000 2.580 117 K HA 0.444 4.808 4.320 0.074 0.000 0.258 117 K C -0.137 176.645 176.600 0.303 0.000 0.936 117 K CA -0.650 55.801 56.287 0.273 0.000 0.852 117 K CB 1.193 33.811 32.500 0.197 0.000 1.329 117 K HN 0.762 nan 8.250 nan 0.000 0.430 118 G N 3.573 112.512 108.800 0.232 0.000 2.569 118 G HA2 0.374 4.378 3.960 0.074 0.000 0.249 118 G HA3 0.374 4.378 3.960 0.074 0.000 0.249 118 G C -2.399 172.533 174.900 0.053 0.000 1.216 118 G CA -0.861 44.349 45.100 0.184 0.000 0.845 118 G HN 0.433 nan 8.290 nan 0.000 0.568 119 P HA 0.312 nan 4.420 nan 0.000 0.281 119 P C -0.530 176.716 177.300 -0.090 0.000 1.264 119 P CA -0.472 62.620 63.100 -0.013 0.000 0.824 119 P CB 1.723 33.387 31.700 -0.060 0.000 1.092 120 S N -0.141 115.468 115.700 -0.153 0.000 2.525 120 S HA 0.438 4.952 4.470 0.074 0.000 0.290 120 S C -0.278 173.941 174.600 -0.635 0.000 1.152 120 S CA -0.574 57.390 58.200 -0.394 0.000 1.072 120 S CB 0.785 63.739 63.200 -0.411 0.000 1.027 120 S HN 0.202 nan 8.310 nan 0.000 0.500 121 V N 4.359 123.864 119.914 -0.683 0.000 2.378 121 V HA 0.520 4.684 4.120 0.074 0.000 0.288 121 V C -1.212 174.560 176.094 -0.536 0.000 1.016 121 V CA -0.599 61.398 62.300 -0.505 0.000 0.840 121 V CB 0.451 32.123 31.823 -0.251 0.000 0.994 121 V HN 0.711 nan 8.190 nan 0.000 0.431 122 F N 6.110 126.084 119.950 0.039 0.000 2.480 122 F HA 0.672 5.243 4.527 0.073 0.000 0.329 122 F C -2.053 173.784 175.800 0.061 0.000 1.091 122 F CA -3.009 55.018 58.000 0.044 0.000 0.972 122 F CB 1.739 40.766 39.000 0.044 0.000 1.150 122 F HN 0.273 nan 8.300 nan 0.000 0.467 123 P HA 0.262 nan 4.420 nan 0.000 0.278 123 P C -0.943 176.466 177.300 0.181 0.000 1.238 123 P CA -0.225 62.993 63.100 0.196 0.000 0.794 123 P CB 1.547 33.345 31.700 0.164 0.000 0.955 124 L N 2.128 123.457 121.223 0.177 0.000 2.335 124 L HA 0.440 4.824 4.340 0.074 0.000 0.268 124 L C 0.739 177.677 176.870 0.113 0.000 1.037 124 L CA -0.780 54.141 54.840 0.134 0.000 0.895 124 L CB 0.780 42.924 42.059 0.142 0.000 1.266 124 L HN 0.387 nan 8.230 nan 0.000 0.439 125 A N 4.614 127.489 122.820 0.093 0.000 2.388 125 A HA 0.651 5.015 4.320 0.074 0.000 0.257 125 A C -2.326 175.287 177.584 0.049 0.000 1.095 125 A CA -1.071 51.013 52.037 0.078 0.000 0.791 125 A CB -0.028 19.017 19.000 0.075 0.000 1.029 125 A HN 0.345 nan 8.150 nan 0.000 0.489 126 P HA 0.415 nan 4.420 nan 0.000 0.274 126 P C -0.048 177.267 177.300 0.025 0.000 1.231 126 P CA 0.001 63.112 63.100 0.018 0.000 0.790 126 P CB 1.258 32.962 31.700 0.007 0.000 0.951 127 S N -0.829 114.881 115.700 0.016 0.000 2.761 127 S HA 0.262 4.777 4.470 0.074 0.000 0.290 127 S C 0.975 175.582 174.600 0.011 0.000 1.222 127 S CA -0.389 57.822 58.200 0.017 0.000 0.954 127 S CB -0.033 63.178 63.200 0.018 0.000 1.281 127 S HN 0.126 nan 8.310 nan 0.000 0.527 128 S N 1.009 116.715 115.700 0.010 0.000 2.351 128 S HA -0.046 4.469 4.470 0.074 0.000 0.220 128 S C 1.446 176.049 174.600 0.005 0.000 1.035 128 S CA 1.839 60.044 58.200 0.007 0.000 1.031 128 S CB -0.640 62.564 63.200 0.007 0.000 0.928 128 S HN 0.662 nan 8.310 nan 0.000 0.433 129 K N 1.316 121.719 120.400 0.005 0.000 2.569 129 K HA 0.214 4.579 4.320 0.074 0.000 0.193 129 K C 1.020 177.622 176.600 0.002 0.000 1.026 129 K CA 0.069 56.358 56.287 0.003 0.000 1.093 129 K CB -0.148 32.354 32.500 0.002 0.000 0.849 129 K HN 0.187 nan 8.250 nan 0.000 0.509 130 S N -0.487 115.215 115.700 0.002 0.000 2.855 130 S HA 0.075 4.589 4.470 0.074 0.000 0.249 130 S C -0.558 174.038 174.600 -0.008 0.000 1.033 130 S CA -0.335 57.863 58.200 -0.002 0.000 1.038 130 S CB 0.177 63.377 63.200 0.001 0.000 0.960 130 S HN 0.264 nan 8.310 nan 0.000 0.548 131 T N -0.312 114.239 114.554 -0.005 0.000 3.141 131 T HA 0.414 4.809 4.350 0.074 0.000 0.377 131 T C -0.361 174.336 174.700 -0.005 0.000 1.258 131 T CA -0.476 61.620 62.100 -0.007 0.000 1.263 131 T CB 0.852 69.719 68.868 -0.002 0.000 1.066 131 T HN 0.026 nan 8.240 nan 0.000 0.546 132 S N 3.057 118.753 115.700 -0.007 0.000 2.423 132 S HA 0.540 5.054 4.470 0.074 0.000 0.302 132 S C 1.529 176.126 174.600 -0.005 0.000 1.143 132 S CA 0.865 59.062 58.200 -0.005 0.000 1.080 132 S CB -1.069 62.129 63.200 -0.004 0.000 1.081 132 S HN 1.624 nan 8.310 nan 0.000 0.522 133 G N 4.917 113.715 108.800 -0.003 0.000 2.565 133 G HA2 -0.286 3.719 3.960 0.074 0.000 0.295 133 G HA3 -0.286 3.719 3.960 0.074 0.000 0.295 133 G C 0.840 175.738 174.900 -0.002 0.000 1.165 133 G CA 0.153 45.252 45.100 -0.002 0.000 0.977 133 G HN 1.452 nan 8.290 nan 0.000 0.546 134 G N -0.183 108.615 108.800 -0.003 0.000 3.042 134 G HA2 0.449 4.453 3.960 0.074 0.000 0.212 134 G HA3 0.449 4.453 3.960 0.074 0.000 0.212 134 G C 0.546 175.441 174.900 -0.008 0.000 1.166 134 G CA 1.535 46.633 45.100 -0.003 0.000 0.767 134 G HN 0.926 nan 8.290 nan 0.000 0.546 135 T N 0.813 115.359 114.554 -0.014 0.000 2.859 135 T HA 0.673 5.068 4.350 0.074 0.000 0.281 135 T C -0.182 174.498 174.700 -0.033 0.000 1.005 135 T CA -0.143 61.941 62.100 -0.027 0.000 1.025 135 T CB 1.928 70.779 68.868 -0.028 0.000 0.977 135 T HN 0.262 nan 8.240 nan 0.000 0.458 136 A N 1.775 124.562 122.820 -0.054 0.000 2.380 136 A HA 0.930 5.294 4.320 0.074 0.000 0.315 136 A C -0.620 176.903 177.584 -0.102 0.000 1.101 136 A CA -0.901 51.099 52.037 -0.061 0.000 0.771 136 A CB 1.284 20.252 19.000 -0.054 0.000 1.287 136 A HN 1.036 nan 8.150 nan 0.000 0.436 137 A N 0.782 123.551 122.820 -0.085 0.000 2.365 137 A HA 0.823 5.187 4.320 0.074 0.000 0.318 137 A C -0.723 176.799 177.584 -0.102 0.000 1.091 137 A CA -0.425 51.551 52.037 -0.103 0.000 0.763 137 A CB 0.676 19.651 19.000 -0.042 0.000 1.248 137 A HN 2.021 nan 8.150 nan 0.000 0.442 138 L N -0.596 120.531 121.223 -0.159 0.000 2.491 138 L HA 1.092 5.477 4.340 0.074 0.000 0.254 138 L C 0.010 176.838 176.870 -0.071 0.000 1.048 138 L CA 0.001 54.783 54.840 -0.097 0.000 0.855 138 L CB 1.376 43.351 42.059 -0.140 0.000 1.466 138 L HN 1.440 nan 8.230 nan 0.000 0.409 139 G N -1.458 107.428 108.800 0.144 0.000 2.427 139 G HA2 0.544 4.548 3.960 0.074 0.000 0.306 139 G HA3 0.544 4.548 3.960 0.074 0.000 0.306 139 G C -2.054 173.131 174.900 0.474 0.000 1.280 139 G CA -0.253 45.078 45.100 0.386 0.000 0.837 139 G HN 0.817 nan 8.290 nan 0.000 0.482 140 c N -0.377 118.481 118.600 0.430 0.000 2.535 140 c HA 0.680 5.294 4.570 0.074 0.000 0.319 140 c C -0.533 173.672 174.090 0.193 0.000 1.171 140 c CA -0.558 55.908 56.329 0.229 0.000 1.394 140 c CB 0.693 43.234 42.510 0.051 0.000 1.990 140 c HN 0.800 nan 8.230 nan 0.000 0.466 141 L N 4.928 126.258 121.223 0.177 0.000 2.255 141 L HA 0.611 4.995 4.340 0.074 0.000 0.289 141 L C -0.487 176.457 176.870 0.123 0.000 1.046 141 L CA 0.253 55.205 54.840 0.187 0.000 0.816 141 L CB 0.893 43.107 42.059 0.259 0.000 1.197 141 L HN 0.510 nan 8.230 nan 0.000 0.427 142 V N 6.077 126.061 119.914 0.117 0.000 2.284 142 V HA 0.351 4.516 4.120 0.074 0.000 0.260 142 V C 0.346 176.567 176.094 0.211 0.000 1.084 142 V CA -0.501 61.845 62.300 0.077 0.000 0.894 142 V CB 0.265 32.109 31.823 0.035 0.000 1.119 142 V HN 0.726 nan 8.190 nan 0.000 0.484 143 K N 2.728 123.215 120.400 0.144 0.000 2.156 143 K HA 0.362 4.726 4.320 0.074 0.000 0.254 143 K C -0.377 176.321 176.600 0.163 0.000 0.950 143 K CA -0.600 55.800 56.287 0.190 0.000 0.849 143 K CB 0.931 33.594 32.500 0.271 0.000 1.100 143 K HN 0.615 nan 8.250 nan 0.000 0.434 144 D N 2.120 122.580 120.400 0.100 0.000 2.737 144 D HA -0.230 4.455 4.640 0.074 0.000 0.238 144 D C -1.064 175.291 176.300 0.092 0.000 1.157 144 D CA 1.205 55.236 54.000 0.051 0.000 0.694 144 D CB -1.375 39.470 40.800 0.075 0.000 1.021 144 D HN 0.466 nan 8.370 nan 0.000 0.420 145 Y N -1.545 118.788 120.300 0.054 0.000 2.598 145 Y HA 0.811 5.405 4.550 0.074 0.000 0.340 145 Y C -0.907 175.135 175.900 0.236 0.000 1.038 145 Y CA -1.819 56.269 58.100 -0.020 0.000 1.100 145 Y CB 1.545 39.796 38.460 -0.349 0.000 1.281 145 Y HN -0.042 nan 8.280 nan 0.000 0.488 146 F N 3.204 123.324 119.950 0.283 0.000 2.654 146 F HA 0.603 5.174 4.527 0.072 0.000 0.314 146 F C -2.997 173.101 175.800 0.497 0.000 1.116 146 F CA -1.851 56.373 58.000 0.373 0.000 1.017 146 F CB 2.325 41.414 39.000 0.149 0.000 1.285 146 F HN 0.466 nan 8.300 nan 0.000 0.448 147 P HA 0.281 nan 4.420 nan 0.000 0.344 147 P C -0.959 176.386 177.300 0.074 0.000 1.282 147 P CA -0.161 62.532 63.100 -0.678 0.000 0.769 147 P CB 1.266 32.364 31.700 -1.004 0.000 1.561 148 E N 0.121 120.233 120.200 -0.147 0.000 2.374 148 E HA 0.321 4.715 4.350 0.074 0.000 0.260 148 E C -1.746 174.824 176.600 -0.050 0.000 1.101 148 E CA -1.057 55.256 56.400 -0.144 0.000 0.907 148 E CB -0.097 29.382 29.700 -0.368 0.000 1.014 148 E HN 0.424 nan 8.360 nan 0.000 0.427 149 P HA 0.406 nan 4.420 nan 0.000 0.291 149 P C -1.238 176.047 177.300 -0.024 0.000 1.304 149 P CA -0.675 62.402 63.100 -0.037 0.000 0.929 149 P CB 1.829 33.495 31.700 -0.057 0.000 1.317 150 V N -0.014 119.821 119.914 -0.132 0.000 2.709 150 V HA 0.584 4.748 4.120 0.074 0.000 0.308 150 V C -0.529 175.475 176.094 -0.150 0.000 1.062 150 V CA -0.356 61.809 62.300 -0.225 0.000 0.901 150 V CB 1.981 33.418 31.823 -0.643 0.000 1.003 150 V HN 0.902 nan 8.190 nan 0.000 0.425 151 T N 3.413 117.895 114.554 -0.120 0.000 2.925 151 T HA 0.848 5.242 4.350 0.074 0.000 0.285 151 T C -0.787 173.848 174.700 -0.108 0.000 1.021 151 T CA -0.712 61.335 62.100 -0.088 0.000 1.042 151 T CB 1.706 70.534 68.868 -0.067 0.000 1.037 151 T HN 0.673 nan 8.240 nan 0.000 0.481 152 V N 2.141 122.003 119.914 -0.087 0.000 2.686 152 V HA 0.767 4.931 4.120 0.074 0.000 0.306 152 V C -0.172 175.854 176.094 -0.114 0.000 1.065 152 V CA -0.827 61.394 62.300 -0.133 0.000 0.894 152 V CB 1.863 33.627 31.823 -0.099 0.000 1.004 152 V HN 1.321 nan 8.190 nan 0.000 0.424 153 S N 2.191 117.766 115.700 -0.208 0.000 2.632 153 S HA 0.840 5.355 4.470 0.074 0.000 0.289 153 S C -1.817 172.598 174.600 -0.308 0.000 1.115 153 S CA -0.830 57.301 58.200 -0.115 0.000 0.889 153 S CB 1.976 65.143 63.200 -0.054 0.000 1.116 153 S HN 0.537 nan 8.310 nan 0.000 0.486 154 W N 0.991 122.301 121.300 0.016 0.000 2.656 154 W HA 0.547 5.251 4.660 0.073 0.000 0.327 154 W C -0.195 176.350 176.519 0.044 0.000 1.041 154 W CA -0.231 57.139 57.345 0.041 0.000 1.229 154 W CB 0.916 30.407 29.460 0.051 0.000 1.397 154 W HN 0.828 nan 8.180 nan 0.000 0.479 155 N N 2.103 120.932 118.700 0.215 0.000 2.714 155 N HA -0.233 4.552 4.740 0.074 0.000 0.252 155 N C 0.070 175.623 175.510 0.073 0.000 1.014 155 N CA 1.631 54.763 53.050 0.136 0.000 0.735 155 N CB -1.690 36.898 38.487 0.168 0.000 0.924 155 N HN 0.542 nan 8.380 nan 0.000 0.540 156 S N -2.407 113.309 115.700 0.027 0.000 3.614 156 S HA -0.138 4.376 4.470 0.074 0.000 0.360 156 S C 1.395 176.009 174.600 0.025 0.000 1.023 156 S CA 1.876 60.080 58.200 0.006 0.000 1.114 156 S CB -1.599 61.602 63.200 0.000 0.000 0.907 156 S HN 1.608 nan 8.310 nan 0.000 0.470 157 G N -0.431 108.399 108.800 0.050 0.000 2.176 157 G HA2 -0.150 3.855 3.960 0.074 0.000 0.253 157 G HA3 -0.150 3.855 3.960 0.074 0.000 0.253 157 G C 0.713 175.651 174.900 0.064 0.000 0.979 157 G CA 0.709 45.842 45.100 0.056 0.000 0.641 157 G HN 1.790 nan 8.290 nan 0.000 0.530 158 A N -1.003 121.862 122.820 0.074 0.000 2.238 158 A HA 0.651 5.015 4.320 0.074 0.000 0.208 158 A C 0.805 178.442 177.584 0.087 0.000 1.177 158 A CA 1.438 53.515 52.037 0.066 0.000 0.804 158 A CB 0.162 19.194 19.000 0.054 0.000 0.823 158 A HN 1.322 nan 8.150 nan 0.000 0.482 159 L N 0.108 121.410 121.223 0.131 0.000 2.406 159 L HA 0.509 4.893 4.340 0.074 0.000 0.270 159 L C 0.584 177.522 176.870 0.113 0.000 0.982 159 L CA 0.695 55.614 54.840 0.131 0.000 0.843 159 L CB 1.709 43.896 42.059 0.213 0.000 1.225 159 L HN 0.200 nan 8.230 nan 0.000 0.412 160 T N -1.158 113.419 114.554 0.039 0.000 2.992 160 T HA 0.176 4.570 4.350 0.074 0.000 0.255 160 T C 0.714 175.379 174.700 -0.060 0.000 0.938 160 T CA 0.449 62.556 62.100 0.012 0.000 0.895 160 T CB -0.009 68.869 68.868 0.016 0.000 1.221 160 T HN 0.483 nan 8.240 nan 0.000 0.512 161 S N 1.145 116.807 115.700 -0.064 0.000 2.510 161 S HA 0.451 4.965 4.470 0.074 0.000 0.279 161 S C 1.601 176.104 174.600 -0.162 0.000 1.284 161 S CA 0.693 58.836 58.200 -0.097 0.000 1.059 161 S CB -0.446 62.717 63.200 -0.062 0.000 0.901 161 S HN 1.423 nan 8.310 nan 0.000 0.491 162 G N 3.069 111.741 108.800 -0.213 0.000 2.148 162 G HA2 -0.215 3.790 3.960 0.074 0.000 0.254 162 G HA3 -0.215 3.790 3.960 0.074 0.000 0.254 162 G C 0.072 174.727 174.900 -0.409 0.000 0.981 162 G CA 0.181 45.110 45.100 -0.285 0.000 0.670 162 G HN 0.974 nan 8.290 nan 0.000 0.528 163 V N 2.039 121.713 119.914 -0.400 0.000 2.546 163 V HA 0.550 4.714 4.120 0.074 0.000 0.284 163 V C 0.145 175.979 176.094 -0.434 0.000 1.050 163 V CA -0.577 61.507 62.300 -0.360 0.000 0.981 163 V CB 1.462 33.179 31.823 -0.176 0.000 0.990 163 V HN 0.356 nan 8.190 nan 0.000 0.474 164 H N 2.163 121.157 119.070 -0.128 0.000 2.823 164 H HA 0.404 5.005 4.556 0.075 0.000 0.332 164 H C -0.547 174.657 175.328 -0.206 0.000 0.980 164 H CA -0.418 55.479 56.048 -0.251 0.000 1.286 164 H CB 2.022 31.544 29.762 -0.399 0.000 1.541 164 H HN 0.538 nan 8.280 nan 0.000 0.521 165 T N 5.261 119.778 114.554 -0.061 0.000 2.788 165 T HA 0.296 4.691 4.350 0.074 0.000 0.296 165 T C 0.288 174.957 174.700 -0.052 0.000 1.009 165 T CA -0.507 61.625 62.100 0.053 0.000 0.949 165 T CB -0.001 68.926 68.868 0.099 0.000 0.946 165 T HN 0.163 nan 8.240 nan 0.000 0.453 166 F N 3.457 123.476 119.950 0.115 0.000 2.406 166 F HA 0.383 4.952 4.527 0.071 0.000 0.327 166 F C -1.624 174.222 175.800 0.077 0.000 1.153 166 F CA -2.229 55.821 58.000 0.083 0.000 1.218 166 F CB -0.127 38.917 39.000 0.072 0.000 1.215 166 F HN 0.322 nan 8.300 nan 0.000 0.570 167 P HA 0.180 nan 4.420 nan 0.000 0.268 167 P C -0.952 176.455 177.300 0.179 0.000 1.205 167 P CA -0.246 62.951 63.100 0.162 0.000 0.771 167 P CB 0.513 32.294 31.700 0.134 0.000 0.858 168 A N 2.724 125.628 122.820 0.140 0.000 2.425 168 A HA 0.446 4.810 4.320 0.074 0.000 0.242 168 A C 0.075 177.762 177.584 0.172 0.000 1.077 168 A CA -0.144 51.989 52.037 0.161 0.000 0.781 168 A CB -0.078 18.980 19.000 0.096 0.000 1.020 168 A HN 0.471 nan 8.150 nan 0.000 0.494 169 V N 0.563 120.588 119.914 0.185 0.000 2.540 169 V HA 0.659 4.824 4.120 0.074 0.000 0.302 169 V C -0.455 175.741 176.094 0.171 0.000 1.035 169 V CA -1.004 61.391 62.300 0.158 0.000 0.873 169 V CB 1.239 33.116 31.823 0.090 0.000 0.992 169 V HN 0.846 nan 8.190 nan 0.000 0.428 170 L N 4.888 126.194 121.223 0.139 0.000 2.315 170 L HA 0.445 4.830 4.340 0.074 0.000 0.283 170 L C 0.519 177.357 176.870 -0.053 0.000 1.089 170 L CA 0.682 55.497 54.840 -0.042 0.000 0.833 170 L CB 0.661 42.672 42.059 -0.081 0.000 1.170 170 L HN 0.895 nan 8.230 nan 0.000 0.442 171 Q N 2.178 121.925 119.800 -0.089 0.000 2.318 171 Q HA 0.140 4.524 4.340 0.074 0.000 0.222 171 Q C 1.192 177.148 176.000 -0.073 0.000 1.003 171 Q CA 0.112 55.879 55.803 -0.060 0.000 0.936 171 Q CB 0.821 29.529 28.738 -0.051 0.000 1.204 171 Q HN 0.751 nan 8.270 nan 0.000 0.524 172 S N 0.404 116.073 115.700 -0.050 0.000 2.440 172 S HA -0.169 4.345 4.470 0.074 0.000 0.240 172 S C 1.638 176.197 174.600 -0.068 0.000 1.014 172 S CA 1.808 59.978 58.200 -0.050 0.000 0.980 172 S CB -0.258 62.921 63.200 -0.035 0.000 0.775 172 S HN 0.693 nan 8.310 nan 0.000 0.499 173 S N -0.543 115.109 115.700 -0.079 0.000 2.562 173 S HA 0.343 4.858 4.470 0.074 0.000 0.221 173 S C 1.598 176.109 174.600 -0.149 0.000 0.975 173 S CA 0.836 58.979 58.200 -0.095 0.000 0.918 173 S CB -0.398 62.756 63.200 -0.076 0.000 0.772 173 S HN 1.262 nan 8.310 nan 0.000 0.531 174 G N 0.553 109.246 108.800 -0.177 0.000 2.176 174 G HA2 -0.211 3.794 3.960 0.074 0.000 0.253 174 G HA3 -0.211 3.794 3.960 0.074 0.000 0.253 174 G C -0.144 174.545 174.900 -0.351 0.000 0.979 174 G CA 0.299 45.240 45.100 -0.265 0.000 0.641 174 G HN 0.538 nan 8.290 nan 0.000 0.530 175 L N -0.025 121.042 121.223 -0.261 0.000 2.325 175 L HA 0.669 5.054 4.340 0.074 0.000 0.278 175 L C 0.467 177.169 176.870 -0.280 0.000 1.023 175 L CA -1.540 53.173 54.840 -0.212 0.000 0.811 175 L CB 1.021 43.015 42.059 -0.109 0.000 1.249 175 L HN 0.070 nan 8.230 nan 0.000 0.431 176 Y N 0.695 120.816 120.300 -0.299 0.000 2.300 176 Y HA 0.437 5.030 4.550 0.071 0.000 0.328 176 Y C 0.615 176.166 175.900 -0.580 0.000 1.270 176 Y CA 0.005 57.797 58.100 -0.513 0.000 1.352 176 Y CB 1.571 39.515 38.460 -0.860 0.000 1.286 176 Y HN 0.471 nan 8.280 nan 0.000 0.536 177 S N 2.083 117.745 115.700 -0.064 0.000 2.541 177 S HA 0.816 5.330 4.470 0.074 0.000 0.271 177 S C -1.916 172.800 174.600 0.194 0.000 1.133 177 S CA -0.634 57.619 58.200 0.087 0.000 0.876 177 S CB 0.676 63.922 63.200 0.077 0.000 1.105 177 S HN 0.629 nan 8.310 nan 0.000 0.470 178 L N 0.838 122.219 121.223 0.264 0.000 2.622 178 L HA 0.918 5.303 4.340 0.074 0.000 0.258 178 L C -1.001 176.002 176.870 0.221 0.000 0.996 178 L CA -0.406 54.578 54.840 0.241 0.000 0.858 178 L CB 1.418 43.642 42.059 0.275 0.000 1.449 178 L HN 0.446 nan 8.230 nan 0.000 0.411 179 S N 0.233 116.080 115.700 0.246 0.000 2.568 179 S HA 0.852 5.366 4.470 0.074 0.000 0.293 179 S C -1.037 173.803 174.600 0.399 0.000 1.089 179 S CA -0.601 57.759 58.200 0.266 0.000 0.945 179 S CB 1.741 65.049 63.200 0.180 0.000 1.077 179 S HN 0.872 nan 8.310 nan 0.000 0.485 180 S N 1.679 117.611 115.700 0.386 0.000 2.647 180 S HA 0.725 5.240 4.470 0.074 0.000 0.300 180 S C -0.703 174.200 174.600 0.505 0.000 1.129 180 S CA -0.591 57.882 58.200 0.455 0.000 1.029 180 S CB 0.373 63.844 63.200 0.453 0.000 1.007 180 S HN 0.723 nan 8.310 nan 0.000 0.484 181 V N 2.433 122.553 119.914 0.343 0.000 3.113 181 V HA 1.023 5.187 4.120 0.074 0.000 0.316 181 V C -0.578 175.401 176.094 -0.192 0.000 1.125 181 V CA -0.731 61.640 62.300 0.119 0.000 1.026 181 V CB 1.548 33.491 31.823 0.200 0.000 1.080 181 V HN 0.781 nan 8.190 nan 0.000 0.444 182 V N 1.524 121.194 119.914 -0.407 0.000 2.969 182 V HA 0.763 4.927 4.120 0.074 0.000 0.304 182 V C -0.311 175.550 176.094 -0.388 0.000 1.192 182 V CA 0.508 62.495 62.300 -0.521 0.000 0.962 182 V CB 2.585 33.832 31.823 -0.960 0.000 1.045 182 V HN 1.486 nan 8.190 nan 0.000 0.428 183 T N 3.789 118.175 114.554 -0.279 0.000 2.795 183 T HA 0.821 5.216 4.350 0.074 0.000 0.282 183 T C -0.341 174.223 174.700 -0.226 0.000 0.980 183 T CA -0.178 61.799 62.100 -0.205 0.000 1.012 183 T CB 1.272 70.075 68.868 -0.108 0.000 0.936 183 T HN 1.627 nan 8.240 nan 0.000 0.457 184 V N -0.720 119.060 119.914 -0.223 0.000 3.160 184 V HA 0.824 4.988 4.120 0.074 0.000 0.310 184 V C -3.259 172.784 176.094 -0.085 0.000 1.181 184 V CA -3.412 58.785 62.300 -0.173 0.000 1.047 184 V CB 1.530 33.176 31.823 -0.294 0.000 1.068 184 V HN 0.595 nan 8.190 nan 0.000 0.441 185 P HA 0.226 nan 4.420 nan 0.000 0.271 185 P C 0.882 178.190 177.300 0.013 0.000 1.220 185 P CA 0.379 63.479 63.100 -0.000 0.000 0.768 185 P CB 1.013 32.725 31.700 0.021 0.000 0.848 186 S N 1.207 116.909 115.700 0.004 0.000 2.469 186 S HA -0.153 4.362 4.470 0.074 0.000 0.238 186 S C 1.649 176.268 174.600 0.033 0.000 0.998 186 S CA 1.254 59.462 58.200 0.014 0.000 0.957 186 S CB -1.078 62.125 63.200 0.005 0.000 0.764 186 S HN 0.505 nan 8.310 nan 0.000 0.514 187 S N 1.798 117.517 115.700 0.032 0.000 2.561 187 S HA 0.012 4.526 4.470 0.074 0.000 0.225 187 S C 1.697 176.326 174.600 0.049 0.000 0.977 187 S CA 0.577 58.797 58.200 0.034 0.000 0.926 187 S CB -0.573 62.641 63.200 0.024 0.000 0.769 187 S HN 0.729 nan 8.310 nan 0.000 0.533 188 S N 0.958 116.704 115.700 0.077 0.000 2.535 188 S HA 0.300 4.814 4.470 0.074 0.000 0.214 188 S C 1.537 176.225 174.600 0.147 0.000 0.980 188 S CA -0.309 57.955 58.200 0.106 0.000 0.907 188 S CB -0.678 62.617 63.200 0.159 0.000 0.790 188 S HN 0.495 nan 8.310 nan 0.000 0.510 189 L N 1.064 122.378 121.223 0.152 0.000 2.191 189 L HA 0.077 4.462 4.340 0.074 0.000 0.212 189 L C 2.502 179.432 176.870 0.100 0.000 1.103 189 L CA 1.248 56.191 54.840 0.172 0.000 0.769 189 L CB -0.686 41.446 42.059 0.121 0.000 0.908 189 L HN 0.576 nan 8.230 nan 0.000 0.438 190 G N -1.484 107.353 108.800 0.061 0.000 3.088 190 G HA2 -0.017 3.988 3.960 0.074 0.000 0.217 190 G HA3 -0.017 3.988 3.960 0.074 0.000 0.217 190 G C 1.306 176.215 174.900 0.014 0.000 1.159 190 G CA 0.824 45.945 45.100 0.035 0.000 0.760 190 G HN 0.420 nan 8.290 nan 0.000 0.550 191 T N -3.822 110.735 114.554 0.004 0.000 2.969 191 T HA 0.283 4.677 4.350 0.074 0.000 0.258 191 T C 0.518 175.178 174.700 -0.066 0.000 0.962 191 T CA -0.142 61.946 62.100 -0.020 0.000 0.903 191 T CB 0.535 69.398 68.868 -0.009 0.000 1.177 191 T HN 0.101 nan 8.240 nan 0.000 0.511 192 Q N 2.003 121.734 119.800 -0.114 0.000 2.312 192 Q HA 0.578 4.962 4.340 0.074 0.000 0.263 192 Q C -1.168 174.544 176.000 -0.480 0.000 0.995 192 Q CA -0.163 55.461 55.803 -0.298 0.000 0.853 192 Q CB 1.777 30.294 28.738 -0.368 0.000 1.300 192 Q HN 0.181 nan 8.270 nan 0.000 0.448 193 T N 4.358 118.655 114.554 -0.428 0.000 2.806 193 T HA 0.404 4.799 4.350 0.074 0.000 0.290 193 T C -1.103 173.336 174.700 -0.435 0.000 0.966 193 T CA 0.052 61.968 62.100 -0.308 0.000 1.060 193 T CB 0.099 68.891 68.868 -0.126 0.000 0.927 193 T HN 0.348 nan 8.240 nan 0.000 0.485 194 Y N 2.867 123.242 120.300 0.125 0.000 2.328 194 Y HA 0.592 5.187 4.550 0.075 0.000 0.333 194 Y C 0.129 176.184 175.900 0.259 0.000 0.958 194 Y CA -1.195 57.040 58.100 0.225 0.000 1.167 194 Y CB 0.832 39.425 38.460 0.222 0.000 1.151 194 Y HN 0.461 nan 8.280 nan 0.000 0.470 195 I N 3.804 124.598 120.570 0.374 0.000 2.498 195 I HA 0.436 4.651 4.170 0.074 0.000 0.290 195 I C -0.724 175.306 176.117 -0.144 0.000 1.032 195 I CA -0.966 60.405 61.300 0.118 0.000 1.073 195 I CB 1.644 39.666 38.000 0.038 0.000 1.251 195 I HN 0.648 nan 8.210 nan 0.000 0.426 196 c N 2.668 120.965 118.600 -0.505 0.000 2.355 196 c HA 0.641 5.256 4.570 0.074 0.000 0.332 196 c C -0.385 173.410 174.090 -0.492 0.000 1.255 196 c CA -0.824 54.907 56.329 -0.997 0.000 1.792 196 c CB -0.111 41.566 42.510 -1.389 0.000 2.300 196 c HN 0.796 nan 8.230 nan 0.000 0.515 197 N N 1.938 120.385 118.700 -0.421 0.000 2.444 197 N HA 0.583 5.368 4.740 0.074 0.000 0.262 197 N C -0.955 174.416 175.510 -0.233 0.000 0.974 197 N CA -0.440 52.463 53.050 -0.245 0.000 0.933 197 N CB 1.745 40.133 38.487 -0.166 0.000 1.137 197 N HN 0.652 nan 8.380 nan 0.000 0.498 198 V N 2.368 122.166 119.914 -0.194 0.000 2.459 198 V HA 0.446 4.610 4.120 0.074 0.000 0.295 198 V C -0.510 175.506 176.094 -0.129 0.000 1.029 198 V CA -0.816 61.378 62.300 -0.176 0.000 0.874 198 V CB 1.320 33.029 31.823 -0.190 0.000 0.985 198 V HN 0.684 nan 8.190 nan 0.000 0.438 199 N N 2.600 121.231 118.700 -0.116 0.000 2.346 199 N HA 0.352 5.136 4.740 0.074 0.000 0.289 199 N C -1.060 174.424 175.510 -0.043 0.000 1.027 199 N CA -0.462 52.544 53.050 -0.073 0.000 0.864 199 N CB 1.994 40.439 38.487 -0.070 0.000 1.370 199 N HN 0.846 nan 8.380 nan 0.000 0.481 200 H N 2.447 121.432 119.070 -0.143 0.000 2.791 200 H HA 0.194 4.794 4.556 0.073 0.000 0.272 200 H C 0.363 175.642 175.328 -0.082 0.000 1.188 200 H CA -0.291 55.669 56.048 -0.146 0.000 1.436 200 H CB 0.729 30.399 29.762 -0.154 0.000 1.467 200 H HN 0.458 nan 8.280 nan 0.000 0.500 201 K N 2.762 123.031 120.400 -0.218 0.000 2.063 201 K HA -0.110 4.255 4.320 0.074 0.000 0.208 201 K C -1.015 175.407 176.600 -0.297 0.000 1.048 201 K CA 1.395 57.559 56.287 -0.205 0.000 0.928 201 K CB -0.712 31.705 32.500 -0.139 0.000 0.713 201 K HN 0.447 nan 8.250 nan 0.000 0.442 202 P HA -0.205 nan 4.420 nan 0.000 0.217 202 P C 1.036 178.164 177.300 -0.286 0.000 1.151 202 P CA 1.783 64.646 63.100 -0.395 0.000 0.849 202 P CB 0.046 31.448 31.700 -0.497 0.000 0.787 203 S N -3.713 111.768 115.700 -0.367 0.000 2.593 203 S HA 0.204 4.719 4.470 0.074 0.000 0.236 203 S C 0.409 174.990 174.600 -0.031 0.000 0.991 203 S CA -0.430 57.733 58.200 -0.061 0.000 0.963 203 S CB -1.116 62.182 63.200 0.163 0.000 0.865 203 S HN -0.042 nan 8.310 nan 0.000 0.488 204 N N 1.364 120.012 118.700 -0.085 0.000 2.714 204 N HA -0.132 4.653 4.740 0.074 0.000 0.252 204 N C -0.968 174.535 175.510 -0.013 0.000 1.014 204 N CA 1.319 54.340 53.050 -0.047 0.000 0.735 204 N CB -1.521 36.947 38.487 -0.032 0.000 0.924 204 N HN 0.522 nan 8.380 nan 0.000 0.540 205 T N 0.493 115.053 114.554 0.011 0.000 2.824 205 T HA 0.457 4.852 4.350 0.074 0.000 0.280 205 T C 0.131 174.830 174.700 -0.002 0.000 0.995 205 T CA -0.552 61.565 62.100 0.027 0.000 1.009 205 T CB 2.068 70.986 68.868 0.082 0.000 0.955 205 T HN 0.152 nan 8.240 nan 0.000 0.452 206 K N 2.561 122.948 120.400 -0.022 0.000 2.507 206 K HA 0.680 5.044 4.320 0.074 0.000 0.251 206 K C -1.900 174.667 176.600 -0.054 0.000 0.943 206 K CA -0.625 55.636 56.287 -0.043 0.000 0.794 206 K CB 1.484 33.960 32.500 -0.040 0.000 1.188 206 K HN 0.395 nan 8.250 nan 0.000 0.428 207 V N 2.969 122.836 119.914 -0.078 0.000 2.760 207 V HA 0.366 4.530 4.120 0.074 0.000 0.309 207 V C -1.350 174.680 176.094 -0.106 0.000 1.077 207 V CA -0.942 61.305 62.300 -0.087 0.000 0.910 207 V CB 2.175 33.935 31.823 -0.105 0.000 1.008 207 V HN 0.802 nan 8.190 nan 0.000 0.424 208 D N 3.238 123.585 120.400 -0.089 0.000 2.471 208 D HA 0.410 5.095 4.640 0.074 0.000 0.245 208 D C -0.625 175.629 176.300 -0.077 0.000 1.116 208 D CA -0.558 53.385 54.000 -0.095 0.000 0.853 208 D CB 2.460 43.220 40.800 -0.068 0.000 1.123 208 D HN 0.331 nan 8.370 nan 0.000 0.540 209 K N 1.796 122.137 120.400 -0.098 0.000 2.339 209 K HA 0.209 4.574 4.320 0.074 0.000 0.264 209 K C -0.456 176.140 176.600 -0.008 0.000 0.986 209 K CA -0.702 55.555 56.287 -0.050 0.000 0.866 209 K CB 1.209 33.674 32.500 -0.059 0.000 1.103 209 K HN 0.084 nan 8.250 nan 0.000 0.441 210 K N 3.375 123.795 120.400 0.034 0.000 2.297 210 K HA 0.254 4.618 4.320 0.074 0.000 0.286 210 K C -1.015 175.661 176.600 0.127 0.000 1.053 210 K CA -0.550 55.787 56.287 0.084 0.000 0.940 210 K CB 0.729 33.268 32.500 0.064 0.000 1.019 210 K HN 0.331 nan 8.250 nan 0.000 0.475 211 V N 5.147 125.187 119.914 0.210 0.000 2.347 211 V HA 0.268 4.432 4.120 0.074 0.000 0.280 211 V C -0.533 175.690 176.094 0.216 0.000 1.021 211 V CA -0.570 61.865 62.300 0.226 0.000 0.847 211 V CB 1.104 33.117 31.823 0.317 0.000 0.990 211 V HN 0.858 nan 8.190 nan 0.000 0.444 212 E N 5.984 126.276 120.200 0.154 0.000 2.336 212 E HA 0.506 4.901 4.350 0.074 0.000 0.267 212 E C -2.671 173.992 176.600 0.104 0.000 0.906 212 E CA -2.088 54.391 56.400 0.132 0.000 0.781 212 E CB 2.279 32.038 29.700 0.099 0.000 1.261 212 E HN 0.441 nan 8.360 nan 0.000 0.436 213 P HA -0.035 nan 4.420 nan 0.000 0.269 213 P C -0.535 176.799 177.300 0.057 0.000 1.209 213 P CA 0.011 63.151 63.100 0.067 0.000 0.776 213 P CB 0.951 32.686 31.700 0.059 0.000 0.876 214 K N 0.000 120.428 120.400 0.047 0.000 2.780 214 K HA 0.000 4.364 4.320 0.074 0.000 0.191 214 K CA 0.000 56.311 56.287 0.040 0.000 0.838 214 K CB 0.000 32.520 32.500 0.033 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543