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 2i60_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGAEV KKPGSSVKVS cKASGDTFIR YSFTWVRQAP GQGLEWMGRI DATA SEQUENCE TILDVAHYAP HLQGRVTITA DKSTSTVYLE NRSDDTAVYF cAGVYEGELK DATA SEQUENCE HWGQGTLVTV SSASTKGPSV FPLAPXXXXX XXGTAALGcL VKDYFPEPVT DATA SEQUENCE VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT QTYIcNVNHK DATA SEQUENCE PSNTKVDKKV EPK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.935 176.094 -0.265 0.000 1.182 2 V CA 0.000 62.105 62.300 -0.325 0.000 1.235 2 V CB 0.000 31.407 31.823 -0.694 0.000 1.184 3 Q N 4.469 124.170 119.800 -0.164 0.000 2.377 3 Q HA 0.786 5.179 4.340 0.089 0.000 0.271 3 Q C -1.175 174.789 176.000 -0.061 0.000 1.077 3 Q CA -0.637 55.120 55.803 -0.078 0.000 0.820 3 Q CB 3.440 32.151 28.738 -0.044 0.000 1.347 3 Q HN 0.689 nan 8.270 nan 0.000 0.444 4 L N 1.437 122.654 121.223 -0.010 0.000 2.376 4 L HA 0.634 5.027 4.340 0.089 0.000 0.275 4 L C -0.829 176.047 176.870 0.009 0.000 0.987 4 L CA -0.972 53.862 54.840 -0.010 0.000 0.828 4 L CB 2.100 44.170 42.059 0.018 0.000 1.249 4 L HN 0.236 nan 8.230 nan 0.000 0.409 5 V N 2.624 122.527 119.914 -0.017 0.000 2.588 5 V HA 0.419 4.592 4.120 0.089 0.000 0.304 5 V C -0.380 175.713 176.094 -0.002 0.000 1.042 5 V CA -0.682 61.618 62.300 0.001 0.000 0.877 5 V CB 2.269 34.086 31.823 -0.010 0.000 0.996 5 V HN 0.715 nan 8.190 nan 0.000 0.425 6 E N 1.708 121.928 120.200 0.034 0.000 2.235 6 E HA 0.564 4.967 4.350 0.089 0.000 0.265 6 E C -0.323 176.306 176.600 0.048 0.000 0.940 6 E CA -0.646 55.791 56.400 0.061 0.000 0.819 6 E CB 1.948 31.720 29.700 0.121 0.000 1.206 6 E HN 0.777 nan 8.360 nan 0.000 0.409 7 S N 0.373 116.105 115.700 0.053 0.000 2.584 7 S HA 0.309 4.832 4.470 0.089 0.000 0.270 7 S C 0.784 175.403 174.600 0.031 0.000 1.346 7 S CA -0.586 57.633 58.200 0.033 0.000 1.018 7 S CB 0.842 64.061 63.200 0.031 0.000 0.899 7 S HN 0.635 nan 8.310 nan 0.000 0.542 8 G N 0.251 109.060 108.800 0.015 0.000 2.744 8 G HA2 0.445 4.458 3.960 0.089 0.000 0.257 8 G HA3 0.445 4.458 3.960 0.089 0.000 0.257 8 G C 0.405 175.307 174.900 0.003 0.000 1.244 8 G CA -0.395 44.708 45.100 0.005 0.000 0.916 8 G HN 1.285 nan 8.290 nan 0.000 0.564 9 A N -0.631 122.184 122.820 -0.008 0.000 2.492 9 A HA 0.485 4.859 4.320 0.089 0.000 0.236 9 A C 0.435 178.013 177.584 -0.011 0.000 1.078 9 A CA 0.341 52.371 52.037 -0.012 0.000 0.773 9 A CB 0.213 19.193 19.000 -0.034 0.000 1.023 9 A HN 0.635 nan 8.150 nan 0.000 0.504 10 E N -0.405 119.792 120.200 -0.005 0.000 2.356 10 E HA 0.502 4.905 4.350 0.089 0.000 0.275 10 E C -1.769 174.841 176.600 0.016 0.000 0.904 10 E CA -0.712 55.688 56.400 -0.000 0.000 0.757 10 E CB 2.239 31.932 29.700 -0.011 0.000 1.232 10 E HN 0.324 nan 8.360 nan 0.000 0.442 11 V N 2.721 122.657 119.914 0.037 0.000 2.376 11 V HA 0.360 4.533 4.120 0.089 0.000 0.287 11 V C -0.188 175.968 176.094 0.103 0.000 1.015 11 V CA -0.838 61.517 62.300 0.093 0.000 0.834 11 V CB 1.370 33.270 31.823 0.128 0.000 1.001 11 V HN 0.417 nan 8.190 nan 0.000 0.428 12 K N 2.606 123.069 120.400 0.107 0.000 2.221 12 K HA 0.649 5.022 4.320 0.089 0.000 0.243 12 K C -0.627 176.022 176.600 0.082 0.000 0.968 12 K CA -1.146 55.184 56.287 0.071 0.000 0.846 12 K CB 2.673 35.192 32.500 0.031 0.000 1.141 12 K HN 0.450 nan 8.250 nan 0.000 0.434 13 K N 1.828 122.256 120.400 0.047 0.000 2.130 13 K HA 0.342 4.715 4.320 0.089 0.000 0.268 13 K C -2.528 174.083 176.600 0.017 0.000 0.983 13 K CA -1.985 54.319 56.287 0.029 0.000 0.893 13 K CB 0.740 33.248 32.500 0.014 0.000 1.066 13 K HN 0.155 nan 8.250 nan 0.000 0.450 14 P HA -0.008 nan 4.420 nan 0.000 0.265 14 P C 0.210 177.509 177.300 -0.002 0.000 1.187 14 P CA 1.000 64.104 63.100 0.006 0.000 0.766 14 P CB 0.566 32.265 31.700 -0.001 0.000 0.820 15 G N 1.287 110.085 108.800 -0.004 0.000 2.179 15 G HA2 -0.252 3.762 3.960 0.089 0.000 0.260 15 G HA3 -0.252 3.762 3.960 0.089 0.000 0.260 15 G C 0.485 175.375 174.900 -0.016 0.000 0.977 15 G CA 0.451 45.544 45.100 -0.011 0.000 0.641 15 G HN 0.820 nan 8.290 nan 0.000 0.533 16 S N -0.856 114.835 115.700 -0.015 0.000 2.694 16 S HA 0.840 5.364 4.470 0.089 0.000 0.278 16 S C 0.187 174.765 174.600 -0.036 0.000 1.152 16 S CA 0.491 58.678 58.200 -0.022 0.000 1.010 16 S CB 2.061 65.253 63.200 -0.013 0.000 1.104 16 S HN 0.807 nan 8.310 nan 0.000 0.547 17 S N -0.658 115.015 115.700 -0.046 0.000 2.568 17 S HA 0.762 5.286 4.470 0.089 0.000 0.293 17 S C -1.238 173.314 174.600 -0.080 0.000 1.089 17 S CA -0.661 57.497 58.200 -0.070 0.000 0.945 17 S CB 1.626 64.782 63.200 -0.073 0.000 1.077 17 S HN 0.854 nan 8.310 nan 0.000 0.485 18 V N 2.095 121.939 119.914 -0.117 0.000 2.876 18 V HA 0.745 4.918 4.120 0.089 0.000 0.312 18 V C -1.453 174.542 176.094 -0.165 0.000 1.085 18 V CA -0.705 61.516 62.300 -0.132 0.000 0.945 18 V CB 2.012 33.737 31.823 -0.162 0.000 1.017 18 V HN 0.850 nan 8.190 nan 0.000 0.428 19 K N 4.736 125.059 120.400 -0.129 0.000 2.604 19 K HA 0.679 5.052 4.320 0.089 0.000 0.247 19 K C -1.562 174.995 176.600 -0.072 0.000 0.956 19 K CA -0.464 55.755 56.287 -0.114 0.000 0.896 19 K CB 1.801 34.262 32.500 -0.065 0.000 1.131 19 K HN 0.576 nan 8.250 nan 0.000 0.440 20 V N 2.606 122.423 119.914 -0.162 0.000 2.743 20 V HA 0.436 4.609 4.120 0.089 0.000 0.301 20 V C 0.082 176.195 176.094 0.031 0.000 1.057 20 V CA -0.500 61.742 62.300 -0.096 0.000 1.006 20 V CB 1.529 33.214 31.823 -0.230 0.000 1.024 20 V HN 0.930 nan 8.190 nan 0.000 0.473 21 S N 1.922 117.679 115.700 0.094 0.000 2.599 21 S HA 0.647 5.170 4.470 0.089 0.000 0.294 21 S C -0.901 173.731 174.600 0.054 0.000 1.094 21 S CA -0.728 57.440 58.200 -0.053 0.000 0.931 21 S CB 1.819 64.917 63.200 -0.171 0.000 1.093 21 S HN 0.874 nan 8.310 nan 0.000 0.488 22 c N 3.053 121.587 118.600 -0.109 0.000 2.478 22 c HA 0.606 5.229 4.570 0.089 0.000 0.334 22 c C -0.699 173.255 174.090 -0.226 0.000 1.106 22 c CA -0.609 55.650 56.329 -0.117 0.000 1.363 22 c CB 0.367 42.761 42.510 -0.192 0.000 1.941 22 c HN 0.918 nan 8.230 nan 0.000 0.436 23 K N 3.939 124.238 120.400 -0.169 0.000 2.285 23 K HA 0.617 4.990 4.320 0.089 0.000 0.286 23 K C 0.027 176.544 176.600 -0.138 0.000 1.072 23 K CA 0.161 56.342 56.287 -0.175 0.000 0.913 23 K CB 1.154 33.577 32.500 -0.128 0.000 1.067 23 K HN 0.859 nan 8.250 nan 0.000 0.479 24 A N 2.875 125.609 122.820 -0.142 0.000 2.295 24 A HA 0.670 5.043 4.320 0.089 0.000 0.318 24 A C -0.443 177.108 177.584 -0.055 0.000 1.134 24 A CA -0.331 51.672 52.037 -0.056 0.000 0.827 24 A CB 0.665 19.717 19.000 0.088 0.000 1.136 24 A HN 0.830 nan 8.150 nan 0.000 0.493 25 S N -0.406 115.258 115.700 -0.060 0.000 2.587 25 S HA 0.698 5.221 4.470 0.089 0.000 0.269 25 S C 0.214 174.768 174.600 -0.078 0.000 1.154 25 S CA 0.322 58.488 58.200 -0.056 0.000 0.824 25 S CB 0.929 64.094 63.200 -0.059 0.000 1.118 25 S HN 2.642 nan 8.310 nan 0.000 0.462 26 G N 0.572 109.343 108.800 -0.049 0.000 2.253 26 G HA2 0.033 4.046 3.960 0.089 0.000 0.209 26 G HA3 0.033 4.046 3.960 0.089 0.000 0.209 26 G C -0.302 174.584 174.900 -0.022 0.000 0.997 26 G CA 0.454 45.524 45.100 -0.051 0.000 0.640 26 G HN 1.110 nan 8.290 nan 0.000 0.496 27 D N -1.195 119.208 120.400 0.005 0.000 2.713 27 D HA 0.467 5.160 4.640 0.089 0.000 0.306 27 D C -0.284 176.127 176.300 0.185 0.000 1.299 27 D CA 0.337 54.397 54.000 0.099 0.000 0.823 27 D CB 0.384 41.280 40.800 0.159 0.000 1.353 27 D HN 0.001 nan 8.370 nan 0.000 0.447 28 T N 2.183 116.902 114.554 0.275 0.000 2.751 28 T HA 0.040 4.443 4.350 0.089 0.000 0.279 28 T C 1.202 176.155 174.700 0.421 0.000 0.941 28 T CA 0.032 62.311 62.100 0.299 0.000 1.192 28 T CB -0.477 68.542 68.868 0.252 0.000 0.883 28 T HN 0.260 nan 8.240 nan 0.000 0.534 29 F N 4.649 124.724 119.950 0.209 0.000 2.087 29 F HA -0.214 4.366 4.527 0.088 0.000 0.299 29 F C 1.928 177.928 175.800 0.333 0.000 1.100 29 F CA 1.658 59.813 58.000 0.258 0.000 1.226 29 F CB -0.317 38.777 39.000 0.157 0.000 0.983 29 F HN 0.727 nan 8.300 nan 0.000 0.479 30 I N -1.680 119.050 120.570 0.267 0.000 3.334 30 I HA -0.062 4.161 4.170 0.089 0.000 0.282 30 I C 1.543 177.678 176.117 0.029 0.000 1.313 30 I CA 0.895 62.253 61.300 0.097 0.000 1.396 30 I CB -0.555 37.526 38.000 0.135 0.000 1.054 30 I HN 0.087 nan 8.210 nan 0.000 0.495 31 R N -0.128 120.434 120.500 0.104 0.000 2.359 31 R HA 0.250 4.643 4.340 0.089 0.000 0.231 31 R C -0.788 175.291 176.300 -0.369 0.000 0.913 31 R CA 0.041 56.089 56.100 -0.088 0.000 1.075 31 R CB 0.205 30.524 30.300 0.032 0.000 1.087 31 R HN 0.331 nan 8.270 nan 0.000 0.515 32 Y N -0.588 119.547 120.300 -0.274 0.000 2.570 32 Y HA 0.274 4.878 4.550 0.089 0.000 0.345 32 Y C 0.353 175.803 175.900 -0.749 0.000 1.014 32 Y CA -1.276 56.520 58.100 -0.507 0.000 1.063 32 Y CB 1.859 39.925 38.460 -0.655 0.000 1.272 32 Y HN -0.151 nan 8.280 nan 0.000 0.477 33 S N 0.983 116.321 115.700 -0.604 0.000 2.537 33 S HA 0.850 5.373 4.470 0.089 0.000 0.301 33 S C -1.321 172.826 174.600 -0.756 0.000 1.092 33 S CA -0.666 57.239 58.200 -0.492 0.000 1.048 33 S CB 1.014 64.078 63.200 -0.227 0.000 1.053 33 S HN 0.364 nan 8.310 nan 0.000 0.501 34 F N 0.193 120.095 119.950 -0.079 0.000 2.546 34 F HA 0.656 5.235 4.527 0.087 0.000 0.320 34 F C 0.578 176.298 175.800 -0.133 0.000 1.076 34 F CA -0.565 57.354 58.000 -0.135 0.000 0.928 34 F CB 2.658 41.565 39.000 -0.156 0.000 1.189 34 F HN 0.562 nan 8.300 nan 0.000 0.465 35 T N 0.547 115.057 114.554 -0.073 0.000 2.907 35 T HA 0.412 4.815 4.350 0.089 0.000 0.292 35 T C -1.679 172.870 174.700 -0.252 0.000 1.043 35 T CA -0.708 61.322 62.100 -0.116 0.000 1.003 35 T CB 1.186 70.004 68.868 -0.083 0.000 1.084 35 T HN 0.439 nan 8.240 nan 0.000 0.483 36 W N 1.315 122.547 121.300 -0.113 0.000 2.587 36 W HA 0.667 5.378 4.660 0.085 0.000 0.324 36 W C -1.056 175.458 176.519 -0.008 0.000 1.040 36 W CA -0.564 56.779 57.345 -0.003 0.000 1.222 36 W CB 1.512 30.997 29.460 0.041 0.000 1.381 36 W HN 0.329 nan 8.180 nan 0.000 0.483 37 V N 4.247 124.392 119.914 0.385 0.000 2.656 37 V HA 0.605 4.778 4.120 0.089 0.000 0.307 37 V C -0.288 176.057 176.094 0.417 0.000 1.051 37 V CA -1.238 61.289 62.300 0.378 0.000 0.893 37 V CB 1.731 33.824 31.823 0.451 0.000 0.999 37 V HN 0.571 nan 8.190 nan 0.000 0.426 38 R N 2.785 123.433 120.500 0.247 0.000 2.832 38 R HA 0.842 5.235 4.340 0.089 0.000 0.271 38 R C -0.779 175.562 176.300 0.068 0.000 0.996 38 R CA -0.816 55.281 56.100 -0.004 0.000 0.977 38 R CB 1.744 31.874 30.300 -0.283 0.000 1.168 38 R HN 0.665 nan 8.270 nan 0.000 0.482 39 Q N 1.729 121.512 119.800 -0.029 0.000 2.374 39 Q HA 0.480 4.874 4.340 0.089 0.000 0.250 39 Q C -1.479 174.510 176.000 -0.019 0.000 0.918 39 Q CA -0.600 55.238 55.803 0.059 0.000 0.778 39 Q CB 1.973 30.837 28.738 0.210 0.000 1.328 39 Q HN 0.912 nan 8.270 nan 0.000 0.445 40 A N 4.729 127.546 122.820 -0.005 0.000 2.366 40 A HA 0.564 4.937 4.320 0.089 0.000 0.249 40 A C -2.216 175.390 177.584 0.035 0.000 1.084 40 A CA -1.109 50.931 52.037 0.005 0.000 0.794 40 A CB -0.145 18.870 19.000 0.026 0.000 1.034 40 A HN 0.652 nan 8.150 nan 0.000 0.491 41 P HA 0.092 nan 4.420 nan 0.000 0.262 41 P C 0.804 178.141 177.300 0.062 0.000 1.199 41 P CA 1.660 64.797 63.100 0.061 0.000 0.763 41 P CB 0.348 32.098 31.700 0.083 0.000 0.790 42 G N 1.743 110.579 108.800 0.061 0.000 2.162 42 G HA2 -0.243 3.771 3.960 0.089 0.000 0.260 42 G HA3 -0.243 3.771 3.960 0.089 0.000 0.260 42 G C 0.223 175.154 174.900 0.051 0.000 0.976 42 G CA 0.172 45.306 45.100 0.056 0.000 0.655 42 G HN 0.573 nan 8.290 nan 0.000 0.533 43 Q N -0.233 119.600 119.800 0.054 0.000 2.207 43 Q HA 0.729 5.122 4.340 0.089 0.000 0.237 43 Q C 1.040 177.076 176.000 0.060 0.000 0.998 43 Q CA 0.354 56.189 55.803 0.054 0.000 0.951 43 Q CB 0.903 29.673 28.738 0.054 0.000 1.213 43 Q HN 0.525 nan 8.270 nan 0.000 0.499 44 G N -0.547 108.291 108.800 0.063 0.000 2.537 44 G HA2 0.520 4.533 3.960 0.089 0.000 0.297 44 G HA3 0.520 4.533 3.960 0.089 0.000 0.297 44 G C -0.824 174.134 174.900 0.097 0.000 1.310 44 G CA -0.675 44.467 45.100 0.069 0.000 1.027 44 G HN 0.451 nan 8.290 nan 0.000 0.505 45 L N -0.341 120.948 121.223 0.109 0.000 2.417 45 L HA 0.404 4.797 4.340 0.089 0.000 0.268 45 L C 0.325 177.307 176.870 0.188 0.000 1.158 45 L CA -0.025 54.913 54.840 0.164 0.000 0.819 45 L CB 1.119 43.279 42.059 0.170 0.000 1.112 45 L HN 0.504 nan 8.230 nan 0.000 0.458 46 E N 1.121 121.457 120.200 0.226 0.000 2.246 46 E HA 0.176 4.579 4.350 0.089 0.000 0.266 46 E C -1.710 175.087 176.600 0.328 0.000 0.880 46 E CA -0.738 55.809 56.400 0.245 0.000 0.762 46 E CB 1.447 31.258 29.700 0.184 0.000 1.180 46 E HN 0.426 nan 8.360 nan 0.000 0.416 47 W N 6.325 127.724 121.300 0.165 0.000 2.311 47 W HA 0.193 4.904 4.660 0.086 0.000 0.310 47 W C 0.235 176.874 176.519 0.199 0.000 1.274 47 W CA 0.013 57.463 57.345 0.176 0.000 1.215 47 W CB 0.679 30.219 29.460 0.133 0.000 1.227 47 W HN 0.707 nan 8.180 nan 0.000 0.523 48 M N 4.082 123.584 119.600 -0.164 0.000 2.718 48 M HA 0.355 4.888 4.480 0.089 0.000 0.259 48 M C 0.993 177.044 176.300 -0.415 0.000 1.240 48 M CA 1.024 56.259 55.300 -0.109 0.000 1.210 48 M CB 0.207 32.851 32.600 0.073 0.000 1.281 48 M HN 0.517 nan 8.290 nan 0.000 0.515 49 G N 0.331 108.552 108.800 -0.965 0.000 2.356 49 G HA2 0.506 4.519 3.960 0.089 0.000 0.294 49 G HA3 0.506 4.519 3.960 0.089 0.000 0.294 49 G C -1.988 172.506 174.900 -0.677 0.000 1.423 49 G CA -0.856 43.683 45.100 -0.935 0.000 0.806 49 G HN 0.215 nan 8.290 nan 0.000 0.527 50 R N -0.356 119.969 120.500 -0.292 0.000 2.626 50 R HA 0.735 5.128 4.340 0.089 0.000 0.274 50 R C -1.081 175.225 176.300 0.010 0.000 1.031 50 R CA -0.778 55.316 56.100 -0.010 0.000 0.898 50 R CB 1.978 32.413 30.300 0.226 0.000 1.222 50 R HN 0.735 nan 8.270 nan 0.000 0.455 51 I N 1.011 121.619 120.570 0.063 0.000 4.520 51 I HA 0.508 4.731 4.170 0.089 0.000 0.203 51 I C -0.305 175.841 176.117 0.048 0.000 1.086 51 I CA -0.416 60.911 61.300 0.044 0.000 1.569 51 I CB 2.216 40.284 38.000 0.112 0.000 1.336 51 I HN 0.825 nan 8.210 nan 0.000 0.429 52 T N -0.094 114.463 114.554 0.006 0.000 3.467 52 T HA 0.121 4.525 4.350 0.089 0.000 0.258 52 T C 1.264 175.983 174.700 0.032 0.000 0.999 52 T CA 0.563 62.680 62.100 0.029 0.000 1.148 52 T CB -0.220 68.614 68.868 -0.056 0.000 1.186 52 T HN 0.505 nan 8.240 nan 0.000 0.401 53 I N 1.518 122.088 120.570 0.001 0.000 2.248 53 I HA -0.092 4.131 4.170 0.089 0.000 0.248 53 I C 1.566 177.697 176.117 0.024 0.000 1.107 53 I CA 1.441 62.753 61.300 0.019 0.000 1.373 53 I CB -0.157 37.837 38.000 -0.010 0.000 1.055 53 I HN 0.116 nan 8.210 nan 0.000 0.418 54 L N 0.010 121.240 121.223 0.011 0.000 2.477 54 L HA 0.109 4.502 4.340 0.089 0.000 0.220 54 L C 0.690 177.569 176.870 0.015 0.000 1.106 54 L CA 1.017 55.863 54.840 0.010 0.000 0.851 54 L CB -0.809 41.250 42.059 0.001 0.000 0.994 54 L HN 0.395 nan 8.230 nan 0.000 0.462 55 D N -0.664 119.752 120.400 0.027 0.000 2.716 55 D HA -0.179 4.515 4.640 0.089 0.000 0.239 55 D C -0.792 175.507 176.300 -0.001 0.000 1.125 55 D CA 0.384 54.406 54.000 0.036 0.000 0.681 55 D CB -0.827 40.003 40.800 0.049 0.000 1.070 55 D HN -0.027 nan 8.370 nan 0.000 0.432 56 V N 0.394 120.284 119.914 -0.041 0.000 2.531 56 V HA 0.861 5.034 4.120 0.089 0.000 0.301 56 V C 0.391 176.345 176.094 -0.233 0.000 1.034 56 V CA -0.219 62.001 62.300 -0.133 0.000 0.865 56 V CB 1.737 33.471 31.823 -0.147 0.000 0.995 56 V HN 0.433 nan 8.190 nan 0.000 0.424 57 A N 3.844 126.470 122.820 -0.323 0.000 2.350 57 A HA 0.870 5.244 4.320 0.089 0.000 0.324 57 A C -0.946 176.154 177.584 -0.807 0.000 1.118 57 A CA -0.455 51.297 52.037 -0.474 0.000 0.783 57 A CB 0.732 19.501 19.000 -0.385 0.000 1.236 57 A HN 0.971 nan 8.150 nan 0.000 0.457 58 H N -0.341 118.426 119.070 -0.506 0.000 2.569 58 H HA 0.660 5.269 4.556 0.088 0.000 0.357 58 H C -1.383 173.624 175.328 -0.535 0.000 1.153 58 H CA -0.037 55.797 56.048 -0.358 0.000 1.193 58 H CB 1.579 31.343 29.762 0.003 0.000 1.602 58 H HN 0.685 nan 8.280 nan 0.000 0.523 59 Y N -0.582 119.864 120.300 0.243 0.000 2.634 59 Y HA 0.588 5.191 4.550 0.088 0.000 0.340 59 Y C -0.250 175.807 175.900 0.262 0.000 1.058 59 Y CA -1.604 56.572 58.100 0.127 0.000 1.081 59 Y CB 1.364 39.859 38.460 0.059 0.000 1.295 59 Y HN 0.681 nan 8.280 nan 0.000 0.487 60 A N 2.061 125.127 122.820 0.409 0.000 2.354 60 A HA 0.394 4.767 4.320 0.089 0.000 0.281 60 A C -1.982 175.732 177.584 0.217 0.000 1.174 60 A CA -1.296 50.975 52.037 0.390 0.000 0.828 60 A CB -0.064 19.168 19.000 0.387 0.000 1.099 60 A HN 0.637 nan 8.150 nan 0.000 0.516 61 P HA -0.262 nan 4.420 nan 0.000 0.212 61 P C 0.721 178.003 177.300 -0.029 0.000 1.128 61 P CA 1.665 64.743 63.100 -0.036 0.000 0.961 61 P CB -0.184 31.378 31.700 -0.229 0.000 0.782 62 H N -1.190 117.944 119.070 0.107 0.000 2.549 62 H HA -0.048 4.561 4.556 0.089 0.000 0.294 62 H C 1.595 176.962 175.328 0.065 0.000 1.082 62 H CA 0.773 56.869 56.048 0.080 0.000 1.209 62 H CB -1.063 28.748 29.762 0.082 0.000 1.342 62 H HN 0.260 nan 8.280 nan 0.000 0.615 63 L N -0.499 120.805 121.223 0.134 0.000 2.554 63 L HA -0.002 4.392 4.340 0.089 0.000 0.225 63 L C 0.605 177.485 176.870 0.016 0.000 1.104 63 L CA 0.118 54.999 54.840 0.069 0.000 0.866 63 L CB 0.051 42.128 42.059 0.030 0.000 1.047 63 L HN 0.116 nan 8.230 nan 0.000 0.468 64 Q N 0.459 120.275 119.800 0.026 0.000 2.439 64 Q HA -0.243 4.150 4.340 0.089 0.000 0.361 64 Q C 1.127 177.104 176.000 -0.039 0.000 1.408 64 Q CA 0.320 56.127 55.803 0.006 0.000 1.052 64 Q CB -1.907 26.847 28.738 0.026 0.000 1.233 64 Q HN 0.635 nan 8.270 nan 0.000 0.347 65 G N 0.315 109.065 108.800 -0.084 0.000 2.280 65 G HA2 -0.399 3.615 3.960 0.089 0.000 0.282 65 G HA3 -0.399 3.615 3.960 0.089 0.000 0.282 65 G C 0.855 175.671 174.900 -0.140 0.000 1.000 65 G CA 0.999 46.021 45.100 -0.130 0.000 0.751 65 G HN 0.588 nan 8.290 nan 0.000 0.515 66 R N -1.191 119.231 120.500 -0.130 0.000 2.246 66 R HA 0.279 4.672 4.340 0.089 0.000 0.199 66 R C 1.201 177.403 176.300 -0.164 0.000 0.984 66 R CA 0.775 56.807 56.100 -0.114 0.000 1.015 66 R CB 0.413 30.672 30.300 -0.069 0.000 0.930 66 R HN 0.465 nan 8.270 nan 0.000 0.475 67 V N 0.676 120.441 119.914 -0.248 0.000 2.630 67 V HA 0.423 4.596 4.120 0.089 0.000 0.305 67 V C -0.929 174.893 176.094 -0.454 0.000 1.046 67 V CA -0.115 62.002 62.300 -0.304 0.000 0.934 67 V CB 2.117 33.781 31.823 -0.266 0.000 1.003 67 V HN -0.003 nan 8.190 nan 0.000 0.451 68 T N 7.425 121.820 114.554 -0.266 0.000 3.011 68 T HA 0.521 4.925 4.350 0.089 0.000 0.303 68 T C -0.728 174.007 174.700 0.058 0.000 0.997 68 T CA -0.078 61.955 62.100 -0.111 0.000 1.007 68 T CB 1.037 69.858 68.868 -0.079 0.000 1.017 68 T HN 0.575 nan 8.240 nan 0.000 0.443 69 I N 4.035 124.792 120.570 0.312 0.000 2.339 69 I HA 0.484 4.707 4.170 0.089 0.000 0.290 69 I C 0.591 176.833 176.117 0.208 0.000 0.994 69 I CA -0.382 61.060 61.300 0.238 0.000 1.191 69 I CB 1.481 39.659 38.000 0.297 0.000 1.343 69 I HN 0.694 nan 8.210 nan 0.000 0.458 70 T N 2.801 117.483 114.554 0.213 0.000 2.916 70 T HA 0.904 5.307 4.350 0.089 0.000 0.292 70 T C -0.638 174.253 174.700 0.318 0.000 1.064 70 T CA -0.869 61.356 62.100 0.208 0.000 1.011 70 T CB 2.254 71.191 68.868 0.114 0.000 1.152 70 T HN 0.594 nan 8.240 nan 0.000 0.510 71 A N 0.698 123.689 122.820 0.285 0.000 2.469 71 A HA 0.754 5.127 4.320 0.089 0.000 0.299 71 A C -1.302 176.476 177.584 0.323 0.000 1.098 71 A CA -0.697 51.554 52.037 0.355 0.000 0.737 71 A CB 1.794 21.006 19.000 0.352 0.000 1.312 71 A HN 0.857 nan 8.150 nan 0.000 0.414 72 D N 0.991 121.578 120.400 0.312 0.000 2.408 72 D HA 0.258 4.951 4.640 0.089 0.000 0.261 72 D C 0.552 176.863 176.300 0.017 0.000 1.190 72 D CA -0.332 53.769 54.000 0.168 0.000 0.910 72 D CB 0.751 41.669 40.800 0.196 0.000 1.097 72 D HN 0.503 nan 8.370 nan 0.000 0.522 73 K N 0.692 121.181 120.400 0.148 0.000 2.160 73 K HA -0.170 4.203 4.320 0.089 0.000 0.206 73 K C 1.733 178.290 176.600 -0.071 0.000 1.047 73 K CA 1.115 57.479 56.287 0.128 0.000 0.930 73 K CB 0.081 32.715 32.500 0.223 0.000 0.720 73 K HN 0.228 nan 8.250 nan 0.000 0.450 74 S N 0.535 116.206 115.700 -0.049 0.000 2.382 74 S HA -0.117 4.406 4.470 0.089 0.000 0.228 74 S C 1.754 176.281 174.600 -0.121 0.000 1.027 74 S CA 1.800 59.965 58.200 -0.059 0.000 0.991 74 S CB -0.124 63.062 63.200 -0.024 0.000 0.823 74 S HN 0.524 nan 8.310 nan 0.000 0.469 75 T N -2.692 111.747 114.554 -0.192 0.000 3.145 75 T HA 0.393 4.796 4.350 0.089 0.000 0.281 75 T C 0.330 174.778 174.700 -0.420 0.000 1.003 75 T CA 0.488 62.456 62.100 -0.221 0.000 0.901 75 T CB -0.057 68.737 68.868 -0.123 0.000 1.112 75 T HN 0.146 nan 8.240 nan 0.000 0.535 76 S N 1.111 116.320 115.700 -0.819 0.000 3.631 76 S HA -0.130 4.394 4.470 0.089 0.000 0.366 76 S C 0.089 174.065 174.600 -1.039 0.000 0.993 76 S CA 0.877 58.104 58.200 -1.621 0.000 1.167 76 S CB -2.010 60.751 63.200 -0.733 0.000 0.909 76 S HN 0.866 nan 8.310 nan 0.000 0.478 77 T N 0.954 115.083 114.554 -0.707 0.000 2.848 77 T HA 0.584 4.987 4.350 0.089 0.000 0.285 77 T C 0.147 174.685 174.700 -0.271 0.000 0.995 77 T CA -0.624 61.228 62.100 -0.413 0.000 0.970 77 T CB 1.884 70.507 68.868 -0.409 0.000 0.976 77 T HN 0.089 nan 8.240 nan 0.000 0.441 78 V N 3.203 122.920 119.914 -0.328 0.000 2.713 78 V HA 0.598 4.771 4.120 0.089 0.000 0.307 78 V C -1.133 174.881 176.094 -0.133 0.000 1.052 78 V CA -0.755 61.484 62.300 -0.102 0.000 0.967 78 V CB 1.052 32.775 31.823 -0.166 0.000 1.019 78 V HN 0.839 nan 8.190 nan 0.000 0.459 79 Y N 2.945 123.402 120.300 0.261 0.000 2.512 79 Y HA 0.716 5.320 4.550 0.089 0.000 0.348 79 Y C -0.554 175.276 175.900 -0.117 0.000 0.990 79 Y CA -0.941 57.229 58.100 0.117 0.000 1.033 79 Y CB 2.044 40.510 38.460 0.009 0.000 1.259 79 Y HN 0.483 nan 8.280 nan 0.000 0.461 80 L N 2.607 123.593 121.223 -0.395 0.000 2.349 80 L HA 0.565 4.958 4.340 0.089 0.000 0.278 80 L C -0.741 175.855 176.870 -0.456 0.000 0.996 80 L CA -0.356 54.008 54.840 -0.794 0.000 0.825 80 L CB 1.451 42.401 42.059 -1.847 0.000 1.243 80 L HN 0.790 nan 8.230 nan 0.000 0.412 81 E N 2.818 122.836 120.200 -0.303 0.000 2.334 81 E HA 0.339 4.742 4.350 0.089 0.000 0.256 81 E C -0.606 175.848 176.600 -0.244 0.000 0.958 81 E CA -1.192 55.066 56.400 -0.237 0.000 0.821 81 E CB 1.291 30.896 29.700 -0.159 0.000 1.269 81 E HN 0.757 nan 8.360 nan 0.000 0.413 82 N N 1.540 120.215 118.700 -0.042 0.000 1.892 82 N HA -0.256 4.537 4.740 0.089 0.000 0.426 82 N C -1.554 173.945 175.510 -0.018 0.000 1.115 82 N CA 1.326 54.360 53.050 -0.027 0.000 1.288 82 N CB 0.054 38.527 38.487 -0.024 0.000 0.861 82 N HN 0.551 nan 8.380 nan 0.000 0.648 83 R N 1.078 121.595 120.500 0.028 0.000 2.709 83 R HA 0.343 4.736 4.340 0.089 0.000 0.270 83 R C 0.569 176.897 176.300 0.047 0.000 1.038 83 R CA -0.257 55.861 56.100 0.030 0.000 0.872 83 R CB 0.104 30.419 30.300 0.026 0.000 1.259 83 R HN 0.361 nan 8.270 nan 0.000 0.473 84 S N 0.265 115.989 115.700 0.041 0.000 2.381 84 S HA -0.228 4.296 4.470 0.089 0.000 0.230 84 S C 1.031 175.673 174.600 0.070 0.000 1.052 84 S CA 2.354 60.586 58.200 0.054 0.000 1.068 84 S CB -0.518 62.701 63.200 0.032 0.000 0.918 84 S HN 0.766 nan 8.310 nan 0.000 0.448 85 D N -0.128 120.307 120.400 0.058 0.000 2.332 85 D HA 0.010 4.704 4.640 0.089 0.000 0.244 85 D C 0.451 176.801 176.300 0.084 0.000 1.136 85 D CA 0.204 54.242 54.000 0.064 0.000 0.884 85 D CB -0.472 40.356 40.800 0.047 0.000 0.906 85 D HN 0.327 nan 8.370 nan 0.000 0.520 86 D N -0.011 120.453 120.400 0.106 0.000 2.360 86 D HA -0.006 4.687 4.640 0.089 0.000 0.210 86 D C 0.020 176.445 176.300 0.210 0.000 1.047 86 D CA 0.249 54.345 54.000 0.160 0.000 0.854 86 D CB 0.197 41.080 40.800 0.140 0.000 0.936 86 D HN 0.074 nan 8.370 nan 0.000 0.514 87 T N 1.575 116.221 114.554 0.155 0.000 2.793 87 T HA 0.441 4.844 4.350 0.089 0.000 0.289 87 T C 0.204 174.968 174.700 0.108 0.000 0.956 87 T CA 0.136 62.331 62.100 0.159 0.000 1.177 87 T CB 0.567 69.526 68.868 0.152 0.000 0.897 87 T HN 0.143 nan 8.240 nan 0.000 0.533 88 A N 3.401 126.278 122.820 0.095 0.000 2.456 88 A HA 0.622 4.996 4.320 0.089 0.000 0.294 88 A C -1.238 176.267 177.584 -0.133 0.000 1.057 88 A CA -0.760 51.233 52.037 -0.074 0.000 0.623 88 A CB 0.745 19.604 19.000 -0.235 0.000 1.338 88 A HN 0.519 nan 8.150 nan 0.000 0.464 89 V N 0.882 120.659 119.914 -0.228 0.000 2.439 89 V HA 0.442 4.615 4.120 0.089 0.000 0.282 89 V C -1.181 174.644 176.094 -0.449 0.000 1.039 89 V CA -0.006 62.134 62.300 -0.267 0.000 0.913 89 V CB 0.749 32.374 31.823 -0.330 0.000 0.983 89 V HN 0.639 nan 8.190 nan 0.000 0.460 90 Y N 4.578 124.791 120.300 -0.145 0.000 2.335 90 Y HA 0.564 5.170 4.550 0.094 0.000 0.339 90 Y C -0.209 175.732 175.900 0.069 0.000 0.987 90 Y CA -0.384 57.755 58.100 0.066 0.000 1.140 90 Y CB 1.162 39.703 38.460 0.135 0.000 1.173 90 Y HN 0.487 nan 8.280 nan 0.000 0.486 91 F N 2.403 122.625 119.950 0.453 0.000 2.443 91 F HA 0.473 5.047 4.527 0.078 0.000 0.335 91 F C 0.100 175.958 175.800 0.096 0.000 1.104 91 F CA -1.069 57.138 58.000 0.345 0.000 1.013 91 F CB 1.110 40.381 39.000 0.452 0.000 1.136 91 F HN 0.437 nan 8.300 nan 0.000 0.470 92 c N 3.600 122.148 118.600 -0.087 0.000 2.376 92 c HA 0.969 5.592 4.570 0.089 0.000 0.335 92 c C -0.311 173.517 174.090 -0.437 0.000 1.229 92 c CA -0.106 55.709 56.329 -0.856 0.000 1.867 92 c CB -0.506 41.331 42.510 -1.122 0.000 2.319 92 c HN 1.007 nan 8.230 nan 0.000 0.515 93 A N 3.733 126.226 122.820 -0.544 0.000 2.602 93 A HA 1.010 5.383 4.320 0.089 0.000 0.290 93 A C -0.438 176.980 177.584 -0.276 0.000 1.114 93 A CA 0.076 51.775 52.037 -0.563 0.000 0.683 93 A CB 1.302 19.535 19.000 -1.277 0.000 1.281 93 A HN 2.061 nan 8.150 nan 0.000 0.416 94 G N -1.438 107.227 108.800 -0.224 0.000 2.646 94 G HA2 0.708 4.721 3.960 0.089 0.000 0.291 94 G HA3 0.708 4.721 3.960 0.089 0.000 0.291 94 G C -1.875 172.983 174.900 -0.069 0.000 1.445 94 G CA 0.104 45.087 45.100 -0.195 0.000 0.814 94 G HN 1.885 nan 8.290 nan 0.000 0.495 95 V N -0.184 119.694 119.914 -0.060 0.000 3.049 95 V HA 0.713 4.886 4.120 0.089 0.000 0.309 95 V C -1.515 174.569 176.094 -0.018 0.000 1.148 95 V CA -1.076 61.257 62.300 0.055 0.000 0.990 95 V CB 2.035 33.815 31.823 -0.071 0.000 1.039 95 V HN 0.985 nan 8.190 nan 0.000 0.430 96 Y N 3.365 123.504 120.300 -0.268 0.000 2.377 96 Y HA 0.402 5.004 4.550 0.088 0.000 0.330 96 Y C 1.084 176.715 175.900 -0.447 0.000 1.108 96 Y CA 0.166 57.792 58.100 -0.790 0.000 1.308 96 Y CB 1.295 39.444 38.460 -0.519 0.000 1.216 96 Y HN 0.745 nan 8.280 nan 0.000 0.518 97 E N 3.875 123.466 120.200 -1.015 0.000 2.473 97 E HA 0.286 4.689 4.350 0.089 0.000 0.204 97 E C 0.905 177.028 176.600 -0.794 0.000 0.994 97 E CA 0.667 56.645 56.400 -0.703 0.000 0.945 97 E CB 0.470 29.892 29.700 -0.463 0.000 0.990 97 E HN 0.965 nan 8.360 nan 0.000 0.493 98 G N 1.706 109.656 108.800 -1.417 0.000 2.409 98 G HA2 -0.190 3.823 3.960 0.089 0.000 0.421 98 G HA3 -0.190 3.823 3.960 0.089 0.000 0.421 98 G C -0.518 174.113 174.900 -0.448 0.000 1.259 98 G CA -0.583 44.032 45.100 -0.808 0.000 1.011 98 G HN 0.082 nan 8.290 nan 0.000 0.497 99 E N 0.398 120.496 120.200 -0.169 0.000 2.322 99 E HA 0.171 4.575 4.350 0.089 0.000 0.195 99 E C 0.241 176.791 176.600 -0.082 0.000 1.198 99 E CA 0.087 56.447 56.400 -0.068 0.000 1.132 99 E CB -0.247 29.447 29.700 -0.012 0.000 1.213 99 E HN 0.340 nan 8.360 nan 0.000 0.450 100 L N 1.519 122.743 121.223 0.002 0.000 2.288 100 L HA 0.212 4.606 4.340 0.089 0.000 0.283 100 L C 1.249 178.110 176.870 -0.016 0.000 1.072 100 L CA -0.480 54.282 54.840 -0.130 0.000 0.862 100 L CB 0.677 42.516 42.059 -0.367 0.000 1.245 100 L HN -0.075 nan 8.230 nan 0.000 0.432 101 K N 1.560 121.892 120.400 -0.113 0.000 2.067 101 K HA 0.060 4.433 4.320 0.089 0.000 0.203 101 K C 0.581 177.067 176.600 -0.190 0.000 1.048 101 K CA 1.235 57.420 56.287 -0.170 0.000 0.954 101 K CB 0.326 32.609 32.500 -0.362 0.000 0.737 101 K HN 0.418 nan 8.250 nan 0.000 0.444 102 H N -1.148 117.942 119.070 0.033 0.000 2.457 102 H HA 0.233 4.842 4.556 0.088 0.000 0.335 102 H C -0.915 174.384 175.328 -0.048 0.000 1.115 102 H CA -0.614 55.484 56.048 0.083 0.000 1.219 102 H CB 0.631 30.418 29.762 0.042 0.000 1.471 102 H HN 0.082 nan 8.280 nan 0.000 0.491 103 W N 0.680 122.048 121.300 0.114 0.000 2.819 103 W HA 0.487 5.204 4.660 0.096 0.000 0.337 103 W C 0.700 177.263 176.519 0.073 0.000 1.077 103 W CA -0.749 56.631 57.345 0.058 0.000 1.226 103 W CB 1.341 30.794 29.460 -0.010 0.000 1.419 103 W HN 0.720 nan 8.180 nan 0.000 0.502 104 G N 1.077 110.060 108.800 0.304 0.000 2.553 104 G HA2 0.208 4.222 3.960 0.089 0.000 0.278 104 G HA3 0.208 4.222 3.960 0.089 0.000 0.278 104 G C 0.648 175.741 174.900 0.323 0.000 1.349 104 G CA -0.264 44.967 45.100 0.219 0.000 1.037 104 G HN 0.538 nan 8.290 nan 0.000 0.508 105 Q N -0.778 119.166 119.800 0.240 0.000 2.398 105 Q HA 0.294 4.687 4.340 0.089 0.000 0.204 105 Q C 0.822 176.997 176.000 0.291 0.000 0.932 105 Q CA 0.942 56.894 55.803 0.248 0.000 0.916 105 Q CB 0.187 29.006 28.738 0.136 0.000 1.024 105 Q HN 1.739 nan 8.270 nan 0.000 0.504 106 G N 0.364 109.279 108.800 0.193 0.000 2.650 106 G HA2 -0.096 3.918 3.960 0.089 0.000 0.686 106 G HA3 -0.096 3.918 3.960 0.089 0.000 0.686 106 G C -0.942 173.904 174.900 -0.090 0.000 1.205 106 G CA -0.318 44.656 45.100 -0.211 0.000 0.781 106 G HN 0.164 nan 8.290 nan 0.000 0.648 107 T N 1.643 116.148 114.554 -0.082 0.000 2.881 107 T HA 0.527 4.931 4.350 0.089 0.000 0.291 107 T C -0.165 174.556 174.700 0.035 0.000 0.990 107 T CA -0.478 61.637 62.100 0.025 0.000 0.976 107 T CB 1.657 70.595 68.868 0.117 0.000 0.970 107 T HN 1.219 nan 8.240 nan 0.000 0.438 108 L N 5.015 126.244 121.223 0.010 0.000 2.331 108 L HA 0.694 5.087 4.340 0.089 0.000 0.278 108 L C -0.957 175.957 176.870 0.074 0.000 1.106 108 L CA -0.023 54.834 54.840 0.028 0.000 0.824 108 L CB 0.646 42.694 42.059 -0.018 0.000 1.142 108 L HN 0.451 nan 8.230 nan 0.000 0.443 109 V N 4.406 124.409 119.914 0.150 0.000 2.443 109 V HA 0.481 4.654 4.120 0.089 0.000 0.293 109 V C -0.195 175.984 176.094 0.142 0.000 1.021 109 V CA -0.479 61.900 62.300 0.133 0.000 0.848 109 V CB 1.755 33.664 31.823 0.143 0.000 0.998 109 V HN 0.877 nan 8.190 nan 0.000 0.424 110 T N 4.417 119.033 114.554 0.102 0.000 2.779 110 T HA 0.604 5.008 4.350 0.089 0.000 0.280 110 T C -0.371 174.436 174.700 0.178 0.000 0.987 110 T CA -0.439 61.746 62.100 0.141 0.000 0.966 110 T CB 1.698 70.621 68.868 0.092 0.000 0.933 110 T HN 0.331 nan 8.240 nan 0.000 0.442 111 V N 3.016 123.041 119.914 0.186 0.000 2.357 111 V HA 0.810 4.984 4.120 0.089 0.000 0.284 111 V C -0.008 176.188 176.094 0.171 0.000 1.018 111 V CA -0.481 61.912 62.300 0.154 0.000 0.841 111 V CB 1.209 33.094 31.823 0.103 0.000 0.991 111 V HN 0.955 nan 8.190 nan 0.000 0.437 112 S N 2.685 118.484 115.700 0.165 0.000 2.567 112 S HA 0.355 4.878 4.470 0.089 0.000 0.270 112 S C 0.677 175.250 174.600 -0.044 0.000 1.152 112 S CA 0.155 58.394 58.200 0.064 0.000 0.835 112 S CB 2.053 65.318 63.200 0.108 0.000 1.115 112 S HN 0.956 nan 8.310 nan 0.000 0.459 113 S N 1.665 117.292 115.700 -0.122 0.000 2.593 113 S HA 0.434 4.957 4.470 0.089 0.000 0.217 113 S C 0.849 175.311 174.600 -0.230 0.000 0.966 113 S CA 0.244 58.367 58.200 -0.128 0.000 0.914 113 S CB -0.315 62.826 63.200 -0.097 0.000 0.776 113 S HN 1.180 nan 8.310 nan 0.000 0.523 114 A N 2.398 124.939 122.820 -0.466 0.000 2.407 114 A HA 0.590 4.964 4.320 0.089 0.000 0.248 114 A C 0.625 177.864 177.584 -0.575 0.000 1.082 114 A CA -0.311 51.318 52.037 -0.681 0.000 0.785 114 A CB 0.219 18.484 19.000 -1.226 0.000 1.020 114 A HN 0.618 nan 8.150 nan 0.000 0.489 115 S N 1.293 116.829 115.700 -0.273 0.000 2.617 115 S HA 0.518 5.041 4.470 0.089 0.000 0.283 115 S C 0.191 174.880 174.600 0.148 0.000 1.189 115 S CA -0.475 57.709 58.200 -0.025 0.000 1.036 115 S CB 0.762 63.961 63.200 -0.001 0.000 1.014 115 S HN 0.710 nan 8.310 nan 0.000 0.522 116 T N 2.572 117.317 114.554 0.318 0.000 2.905 116 T HA 0.125 4.528 4.350 0.089 0.000 0.299 116 T C -0.030 174.844 174.700 0.289 0.000 1.024 116 T CA 0.467 62.815 62.100 0.413 0.000 1.151 116 T CB -0.184 68.854 68.868 0.283 0.000 0.987 116 T HN 0.653 nan 8.240 nan 0.000 0.535 117 K N 1.927 122.522 120.400 0.326 0.000 2.565 117 K HA 0.490 4.863 4.320 0.089 0.000 0.249 117 K C 0.316 176.980 176.600 0.108 0.000 0.958 117 K CA -0.658 55.743 56.287 0.190 0.000 0.806 117 K CB 1.377 33.969 32.500 0.154 0.000 1.194 117 K HN 0.755 nan 8.250 nan 0.000 0.434 118 G N 4.048 112.894 108.800 0.075 0.000 2.614 118 G HA2 0.200 4.213 3.960 0.089 0.000 0.239 118 G HA3 0.200 4.213 3.960 0.089 0.000 0.239 118 G C -2.325 172.531 174.900 -0.072 0.000 1.240 118 G CA -0.730 44.363 45.100 -0.011 0.000 0.842 118 G HN 0.434 nan 8.290 nan 0.000 0.584 119 P HA 0.286 nan 4.420 nan 0.000 0.279 119 P C -0.560 176.655 177.300 -0.141 0.000 1.252 119 P CA -0.477 62.561 63.100 -0.103 0.000 0.811 119 P CB 1.669 33.252 31.700 -0.194 0.000 1.035 120 S N 0.291 115.876 115.700 -0.192 0.000 2.480 120 S HA 0.373 4.896 4.470 0.089 0.000 0.286 120 S C -0.124 174.101 174.600 -0.625 0.000 1.180 120 S CA -0.555 57.403 58.200 -0.404 0.000 1.075 120 S CB 0.605 63.537 63.200 -0.446 0.000 0.996 120 S HN 0.190 nan 8.310 nan 0.000 0.487 121 V N 4.989 124.539 119.914 -0.606 0.000 2.357 121 V HA 0.505 4.678 4.120 0.089 0.000 0.284 121 V C -1.111 174.719 176.094 -0.439 0.000 1.018 121 V CA -0.581 61.449 62.300 -0.450 0.000 0.841 121 V CB 0.226 31.913 31.823 -0.227 0.000 0.991 121 V HN 0.695 nan 8.190 nan 0.000 0.437 122 F N 6.247 126.221 119.950 0.040 0.000 2.469 122 F HA 0.636 5.216 4.527 0.088 0.000 0.332 122 F C -2.072 173.768 175.800 0.067 0.000 1.103 122 F CA -3.161 54.868 58.000 0.048 0.000 0.979 122 F CB 1.818 40.847 39.000 0.049 0.000 1.137 122 F HN 0.275 nan 8.300 nan 0.000 0.463 123 P HA 0.166 nan 4.420 nan 0.000 0.279 123 P C -0.866 176.547 177.300 0.188 0.000 1.239 123 P CA -0.299 62.925 63.100 0.206 0.000 0.789 123 P CB 1.564 33.367 31.700 0.172 0.000 0.933 124 L N 3.052 124.388 121.223 0.187 0.000 2.353 124 L HA 0.388 4.781 4.340 0.089 0.000 0.269 124 L C 0.777 177.715 176.870 0.113 0.000 1.085 124 L CA -0.801 54.124 54.840 0.143 0.000 0.938 124 L CB -0.304 41.848 42.059 0.154 0.000 1.312 124 L HN 0.415 nan 8.230 nan 0.000 0.429 125 A N 4.952 127.827 122.820 0.092 0.000 2.450 125 A HA 0.599 4.972 4.320 0.089 0.000 0.255 125 A C -1.644 175.967 177.584 0.044 0.000 1.096 125 A CA -0.761 51.319 52.037 0.072 0.000 0.778 125 A CB -0.564 18.476 19.000 0.066 0.000 1.031 125 A HN 0.557 nan 8.150 nan 0.000 0.494 135 T N 1.424 115.966 114.554 -0.019 0.000 2.767 135 T HA 0.679 5.083 4.350 0.089 0.000 0.288 135 T C -0.084 174.591 174.700 -0.042 0.000 0.963 135 T CA 0.611 62.690 62.100 -0.034 0.000 1.019 135 T CB 1.120 69.969 68.868 -0.032 0.000 0.923 135 T HN 1.098 nan 8.240 nan 0.000 0.468 136 A N 2.604 125.384 122.820 -0.067 0.000 2.342 136 A HA 0.860 5.233 4.320 0.089 0.000 0.323 136 A C -0.196 177.317 177.584 -0.119 0.000 1.125 136 A CA -0.832 51.160 52.037 -0.075 0.000 0.785 136 A CB 1.054 20.013 19.000 -0.069 0.000 1.221 136 A HN 0.963 nan 8.150 nan 0.000 0.463 137 A N 1.667 124.432 122.820 -0.091 0.000 2.312 137 A HA 0.818 5.192 4.320 0.089 0.000 0.326 137 A C -0.515 177.003 177.584 -0.110 0.000 1.172 137 A CA -0.354 51.619 52.037 -0.108 0.000 0.821 137 A CB 0.352 19.324 19.000 -0.046 0.000 1.166 137 A HN 2.003 nan 8.150 nan 0.000 0.493 138 L N -0.685 120.438 121.223 -0.168 0.000 2.600 138 L HA 1.073 5.466 4.340 0.089 0.000 0.257 138 L C -0.063 176.750 176.870 -0.094 0.000 1.048 138 L CA 0.073 54.849 54.840 -0.107 0.000 0.869 138 L CB 1.278 43.257 42.059 -0.133 0.000 1.482 138 L HN 1.350 nan 8.230 nan 0.000 0.408 139 G N -1.405 107.464 108.800 0.114 0.000 2.490 139 G HA2 0.581 4.595 3.960 0.089 0.000 0.308 139 G HA3 0.581 4.595 3.960 0.089 0.000 0.308 139 G C -2.019 173.160 174.900 0.465 0.000 1.286 139 G CA -0.257 45.043 45.100 0.334 0.000 0.825 139 G HN 0.833 nan 8.290 nan 0.000 0.479 140 c N -0.480 118.385 118.600 0.443 0.000 2.535 140 c HA 0.692 5.316 4.570 0.089 0.000 0.319 140 c C -0.639 173.574 174.090 0.204 0.000 1.171 140 c CA -0.557 55.925 56.329 0.253 0.000 1.394 140 c CB 0.736 43.296 42.510 0.084 0.000 1.990 140 c HN 0.784 nan 8.230 nan 0.000 0.466 141 L N 4.479 125.809 121.223 0.179 0.000 2.272 141 L HA 0.685 5.078 4.340 0.089 0.000 0.289 141 L C -0.516 176.403 176.870 0.081 0.000 1.032 141 L CA 0.179 55.126 54.840 0.178 0.000 0.810 141 L CB 1.239 43.450 42.059 0.253 0.000 1.205 141 L HN 0.522 nan 8.230 nan 0.000 0.422 142 V N 5.910 125.875 119.914 0.084 0.000 2.259 142 V HA 0.378 4.551 4.120 0.089 0.000 0.267 142 V C 0.196 176.376 176.094 0.144 0.000 1.051 142 V CA -0.654 61.661 62.300 0.024 0.000 0.830 142 V CB 0.419 32.237 31.823 -0.009 0.000 1.080 142 V HN 0.740 nan 8.190 nan 0.000 0.467 143 K N 2.630 123.073 120.400 0.072 0.000 2.123 143 K HA 0.379 4.752 4.320 0.089 0.000 0.259 143 K C -0.520 176.161 176.600 0.135 0.000 0.960 143 K CA -0.521 55.853 56.287 0.144 0.000 0.872 143 K CB 0.839 33.456 32.500 0.194 0.000 1.079 143 K HN 0.610 nan 8.250 nan 0.000 0.440 144 D N 2.236 122.705 120.400 0.115 0.000 3.205 144 D HA -0.238 4.456 4.640 0.089 0.000 0.227 144 D C -1.203 175.166 176.300 0.116 0.000 1.171 144 D CA 1.258 55.298 54.000 0.067 0.000 0.929 144 D CB -1.295 39.542 40.800 0.063 0.000 0.900 144 D HN 0.500 nan 8.370 nan 0.000 0.404 145 Y N -1.046 119.292 120.300 0.063 0.000 2.570 145 Y HA 0.809 5.405 4.550 0.076 0.000 0.345 145 Y C -1.252 174.794 175.900 0.244 0.000 1.014 145 Y CA -1.878 56.223 58.100 0.002 0.000 1.063 145 Y CB 1.657 39.971 38.460 -0.243 0.000 1.272 145 Y HN 0.022 nan 8.280 nan 0.000 0.477 146 F N 4.278 124.351 119.950 0.205 0.000 2.622 146 F HA 0.695 5.276 4.527 0.091 0.000 0.318 146 F C -3.073 172.961 175.800 0.390 0.000 1.135 146 F CA -1.890 56.285 58.000 0.292 0.000 1.015 146 F CB 2.499 41.599 39.000 0.166 0.000 1.275 146 F HN 0.477 nan 8.300 nan 0.000 0.457 147 P HA 0.305 nan 4.420 nan 0.000 0.348 147 P C -1.089 176.133 177.300 -0.130 0.000 1.239 147 P CA -0.261 62.410 63.100 -0.716 0.000 0.783 147 P CB 1.516 32.535 31.700 -1.135 0.000 1.515 148 E N 0.212 120.157 120.200 -0.425 0.000 2.373 148 E HA 0.306 4.709 4.350 0.089 0.000 0.263 148 E C -1.736 174.776 176.600 -0.146 0.000 1.073 148 E CA -1.083 55.153 56.400 -0.274 0.000 0.894 148 E CB 0.114 29.531 29.700 -0.471 0.000 1.008 148 E HN 0.415 nan 8.360 nan 0.000 0.420 149 P HA 0.417 nan 4.420 nan 0.000 0.309 149 P C -1.114 176.182 177.300 -0.007 0.000 1.302 149 P CA -0.618 62.459 63.100 -0.039 0.000 0.835 149 P CB 1.623 33.286 31.700 -0.060 0.000 1.324 150 V N -1.407 118.471 119.914 -0.060 0.000 2.971 150 V HA 0.549 4.722 4.120 0.089 0.000 0.309 150 V C -1.074 174.952 176.094 -0.112 0.000 1.130 150 V CA -0.295 61.917 62.300 -0.145 0.000 0.964 150 V CB 2.183 33.716 31.823 -0.484 0.000 1.029 150 V HN 0.636 nan 8.190 nan 0.000 0.427 151 T N 4.886 119.373 114.554 -0.111 0.000 2.829 151 T HA 0.733 5.136 4.350 0.089 0.000 0.280 151 T C -0.977 173.656 174.700 -0.111 0.000 0.999 151 T CA -0.348 61.699 62.100 -0.088 0.000 0.983 151 T CB 1.551 70.374 68.868 -0.074 0.000 0.968 151 T HN 0.629 nan 8.240 nan 0.000 0.446 152 V N 3.069 122.925 119.914 -0.096 0.000 2.638 152 V HA 0.803 4.977 4.120 0.089 0.000 0.306 152 V C -0.221 175.793 176.094 -0.134 0.000 1.052 152 V CA -0.814 61.398 62.300 -0.147 0.000 0.885 152 V CB 1.907 33.660 31.823 -0.117 0.000 0.999 152 V HN 1.064 nan 8.190 nan 0.000 0.424 153 S N 2.478 118.038 115.700 -0.234 0.000 2.627 153 S HA 0.814 5.337 4.470 0.089 0.000 0.283 153 S C -1.893 172.502 174.600 -0.341 0.000 1.127 153 S CA -0.821 57.292 58.200 -0.145 0.000 0.863 153 S CB 1.894 65.054 63.200 -0.068 0.000 1.121 153 S HN 0.530 nan 8.310 nan 0.000 0.479 154 W N 1.230 122.533 121.300 0.005 0.000 2.471 154 W HA 0.545 5.253 4.660 0.079 0.000 0.318 154 W C -0.265 176.275 176.519 0.035 0.000 1.034 154 W CA -0.195 57.169 57.345 0.032 0.000 1.224 154 W CB 0.933 30.418 29.460 0.041 0.000 1.335 154 W HN 0.846 nan 8.180 nan 0.000 0.452 155 N N 2.230 121.047 118.700 0.195 0.000 2.714 155 N HA -0.232 4.561 4.740 0.089 0.000 0.253 155 N C 0.234 175.783 175.510 0.064 0.000 1.024 155 N CA 1.543 54.665 53.050 0.119 0.000 0.726 155 N CB -1.734 36.841 38.487 0.146 0.000 0.908 155 N HN 0.549 nan 8.380 nan 0.000 0.542 156 S N -2.592 113.119 115.700 0.020 0.000 3.419 156 S HA -0.177 4.346 4.470 0.089 0.000 0.350 156 S C 1.438 176.047 174.600 0.016 0.000 1.128 156 S CA 2.018 60.218 58.200 0.000 0.000 0.999 156 S CB -1.520 61.678 63.200 -0.004 0.000 0.923 156 S HN 1.724 nan 8.310 nan 0.000 0.522 157 G N -0.652 108.174 108.800 0.043 0.000 2.176 157 G HA2 -0.093 3.920 3.960 0.089 0.000 0.232 157 G HA3 -0.093 3.920 3.960 0.089 0.000 0.232 157 G C 0.819 175.751 174.900 0.054 0.000 0.986 157 G CA 0.830 45.958 45.100 0.047 0.000 0.643 157 G HN 1.612 nan 8.290 nan 0.000 0.522 158 A N -0.802 122.054 122.820 0.061 0.000 2.014 158 A HA 0.542 4.915 4.320 0.089 0.000 0.218 158 A C 1.248 178.874 177.584 0.070 0.000 1.163 158 A CA 1.689 53.758 52.037 0.053 0.000 0.652 158 A CB 0.030 19.057 19.000 0.045 0.000 0.808 158 A HN 1.302 nan 8.150 nan 0.000 0.449 159 L N 1.099 122.391 121.223 0.115 0.000 2.264 159 L HA 0.452 4.846 4.340 0.089 0.000 0.287 159 L C 0.950 177.880 176.870 0.100 0.000 1.039 159 L CA 0.899 55.811 54.840 0.120 0.000 0.829 159 L CB 1.088 43.269 42.059 0.202 0.000 1.211 159 L HN 0.301 nan 8.230 nan 0.000 0.427 160 T N -0.992 113.582 114.554 0.034 0.000 3.028 160 T HA 0.215 4.618 4.350 0.089 0.000 0.250 160 T C 0.823 175.488 174.700 -0.059 0.000 0.979 160 T CA 0.132 62.236 62.100 0.006 0.000 1.004 160 T CB -0.139 68.733 68.868 0.007 0.000 1.120 160 T HN 0.413 nan 8.240 nan 0.000 0.482 161 S N 1.141 116.804 115.700 -0.061 0.000 2.549 161 S HA 0.453 4.976 4.470 0.089 0.000 0.286 161 S C 1.571 176.072 174.600 -0.165 0.000 1.314 161 S CA 0.671 58.815 58.200 -0.094 0.000 1.062 161 S CB 0.125 63.288 63.200 -0.061 0.000 0.865 161 S HN 1.159 nan 8.310 nan 0.000 0.498 162 G N 1.954 110.621 108.800 -0.222 0.000 2.189 162 G HA2 -0.255 3.758 3.960 0.089 0.000 0.267 162 G HA3 -0.255 3.758 3.960 0.089 0.000 0.267 162 G C 0.200 174.783 174.900 -0.528 0.000 0.975 162 G CA 0.241 45.146 45.100 -0.325 0.000 0.644 162 G HN 0.716 nan 8.290 nan 0.000 0.537 163 V N 0.687 120.328 119.914 -0.454 0.000 2.614 163 V HA 0.487 4.661 4.120 0.089 0.000 0.291 163 V C 0.359 176.131 176.094 -0.536 0.000 1.049 163 V CA -0.035 62.017 62.300 -0.413 0.000 1.038 163 V CB 1.104 32.839 31.823 -0.146 0.000 0.980 163 V HN 0.427 nan 8.190 nan 0.000 0.481 164 H N 1.511 120.485 119.070 -0.161 0.000 2.906 164 H HA 0.453 5.061 4.556 0.086 0.000 0.324 164 H C -0.429 174.697 175.328 -0.337 0.000 0.973 164 H CA -0.429 55.434 56.048 -0.307 0.000 1.321 164 H CB 1.469 30.972 29.762 -0.433 0.000 1.535 164 H HN 0.622 nan 8.280 nan 0.000 0.518 165 T N 4.581 119.035 114.554 -0.167 0.000 2.788 165 T HA 0.255 4.658 4.350 0.089 0.000 0.296 165 T C -0.209 174.394 174.700 -0.162 0.000 1.009 165 T CA -0.630 61.430 62.100 -0.068 0.000 0.949 165 T CB 0.066 68.958 68.868 0.039 0.000 0.946 165 T HN 0.236 nan 8.240 nan 0.000 0.453 166 F N 3.535 123.563 119.950 0.130 0.000 2.418 166 F HA 0.371 4.925 4.527 0.045 0.000 0.341 166 F C -1.643 174.216 175.800 0.098 0.000 1.120 166 F CA -2.302 55.759 58.000 0.102 0.000 1.232 166 F CB 0.041 39.096 39.000 0.091 0.000 1.175 166 F HN 0.324 nan 8.300 nan 0.000 0.569 167 P HA 0.110 nan 4.420 nan 0.000 0.267 167 P C -0.878 176.551 177.300 0.215 0.000 1.200 167 P CA -0.188 63.027 63.100 0.192 0.000 0.772 167 P CB 0.481 32.276 31.700 0.159 0.000 0.855 168 A N 2.745 125.684 122.820 0.198 0.000 2.386 168 A HA 0.357 4.731 4.320 0.089 0.000 0.248 168 A C -0.127 177.584 177.584 0.212 0.000 1.082 168 A CA -0.081 52.096 52.037 0.233 0.000 0.789 168 A CB 0.129 19.287 19.000 0.262 0.000 1.025 168 A HN 0.389 nan 8.150 nan 0.000 0.490 169 V N 2.165 122.194 119.914 0.192 0.000 2.581 169 V HA 0.367 4.541 4.120 0.089 0.000 0.303 169 V C -0.485 175.671 176.094 0.103 0.000 1.041 169 V CA -0.616 61.764 62.300 0.134 0.000 0.907 169 V CB 1.616 33.483 31.823 0.074 0.000 0.994 169 V HN 0.813 nan 8.190 nan 0.000 0.442 170 L N 5.356 126.597 121.223 0.030 0.000 2.265 170 L HA 0.446 4.840 4.340 0.089 0.000 0.288 170 L C 0.284 177.067 176.870 -0.145 0.000 1.058 170 L CA 0.412 55.139 54.840 -0.190 0.000 0.809 170 L CB 0.991 42.928 42.059 -0.204 0.000 1.179 170 L HN 0.705 nan 8.230 nan 0.000 0.429 171 Q N 2.893 122.586 119.800 -0.179 0.000 2.318 171 Q HA 0.243 4.636 4.340 0.089 0.000 0.222 171 Q C 0.962 176.895 176.000 -0.111 0.000 1.003 171 Q CA -0.383 55.354 55.803 -0.110 0.000 0.936 171 Q CB 0.621 29.305 28.738 -0.089 0.000 1.204 171 Q HN 0.726 nan 8.270 nan 0.000 0.524 172 S N 0.787 116.443 115.700 -0.073 0.000 2.399 172 S HA -0.146 4.377 4.470 0.089 0.000 0.231 172 S C 1.890 176.444 174.600 -0.078 0.000 1.022 172 S CA 1.534 59.695 58.200 -0.065 0.000 0.983 172 S CB -0.196 62.977 63.200 -0.044 0.000 0.803 172 S HN 0.729 nan 8.310 nan 0.000 0.480 173 S N 0.429 116.079 115.700 -0.083 0.000 2.507 173 S HA 0.217 4.741 4.470 0.089 0.000 0.235 173 S C 1.664 176.187 174.600 -0.130 0.000 0.988 173 S CA 0.856 59.002 58.200 -0.090 0.000 0.944 173 S CB -0.366 62.791 63.200 -0.072 0.000 0.762 173 S HN 0.770 nan 8.310 nan 0.000 0.526 174 G N 0.419 109.121 108.800 -0.163 0.000 2.194 174 G HA2 -0.203 3.811 3.960 0.089 0.000 0.236 174 G HA3 -0.203 3.811 3.960 0.089 0.000 0.236 174 G C -0.073 174.666 174.900 -0.269 0.000 0.987 174 G CA 0.132 45.105 45.100 -0.211 0.000 0.635 174 G HN 0.519 nan 8.290 nan 0.000 0.520 175 L N -0.001 121.082 121.223 -0.233 0.000 2.375 175 L HA 0.719 5.113 4.340 0.089 0.000 0.268 175 L C 0.627 177.269 176.870 -0.380 0.000 1.058 175 L CA -1.495 53.227 54.840 -0.197 0.000 0.803 175 L CB 0.738 42.748 42.059 -0.080 0.000 1.212 175 L HN 0.085 nan 8.230 nan 0.000 0.451 176 Y N -0.113 119.984 120.300 -0.338 0.000 2.374 176 Y HA 0.541 5.140 4.550 0.082 0.000 0.322 176 Y C 0.496 176.098 175.900 -0.497 0.000 1.275 176 Y CA -0.226 57.561 58.100 -0.523 0.000 1.307 176 Y CB 1.772 39.683 38.460 -0.915 0.000 1.282 176 Y HN 0.465 nan 8.280 nan 0.000 0.509 177 S N 1.281 116.974 115.700 -0.012 0.000 2.542 177 S HA 0.728 5.251 4.470 0.089 0.000 0.276 177 S C -1.934 172.813 174.600 0.244 0.000 1.148 177 S CA -0.673 57.627 58.200 0.165 0.000 0.886 177 S CB 0.508 63.769 63.200 0.102 0.000 1.109 177 S HN 0.616 nan 8.310 nan 0.000 0.458 178 L N 0.827 122.230 121.223 0.301 0.000 2.630 178 L HA 0.984 5.378 4.340 0.089 0.000 0.258 178 L C -0.686 176.333 176.870 0.247 0.000 1.072 178 L CA -0.536 54.465 54.840 0.268 0.000 0.885 178 L CB 1.316 43.553 42.059 0.297 0.000 1.502 178 L HN 0.442 nan 8.230 nan 0.000 0.406 179 S N -0.436 115.447 115.700 0.304 0.000 2.548 179 S HA 0.818 5.341 4.470 0.089 0.000 0.286 179 S C -1.308 173.542 174.600 0.416 0.000 1.098 179 S CA -0.471 57.928 58.200 0.332 0.000 0.930 179 S CB 1.679 65.062 63.200 0.305 0.000 1.070 179 S HN 0.888 nan 8.310 nan 0.000 0.480 180 S N 2.098 118.016 115.700 0.363 0.000 2.605 180 S HA 0.762 5.285 4.470 0.089 0.000 0.308 180 S C -0.765 174.109 174.600 0.457 0.000 1.113 180 S CA -0.541 57.891 58.200 0.388 0.000 1.049 180 S CB 0.521 63.956 63.200 0.392 0.000 1.001 180 S HN 0.789 nan 8.310 nan 0.000 0.480 181 V N 2.442 122.520 119.914 0.273 0.000 3.074 181 V HA 1.028 5.201 4.120 0.089 0.000 0.314 181 V C -0.694 175.261 176.094 -0.231 0.000 1.117 181 V CA -0.696 61.652 62.300 0.080 0.000 1.014 181 V CB 1.533 33.460 31.823 0.174 0.000 1.057 181 V HN 0.758 nan 8.190 nan 0.000 0.438 182 V N 0.697 120.351 119.914 -0.433 0.000 3.048 182 V HA 0.690 4.863 4.120 0.089 0.000 0.303 182 V C -0.499 175.351 176.094 -0.408 0.000 1.214 182 V CA 0.165 62.141 62.300 -0.541 0.000 0.984 182 V CB 2.634 33.877 31.823 -0.966 0.000 1.054 182 V HN 1.223 nan 8.190 nan 0.000 0.430 183 T N 5.070 119.439 114.554 -0.308 0.000 2.771 183 T HA 0.726 5.130 4.350 0.089 0.000 0.281 183 T C -0.488 174.057 174.700 -0.258 0.000 0.982 183 T CA -0.051 61.911 62.100 -0.230 0.000 0.978 183 T CB 1.191 69.985 68.868 -0.123 0.000 0.930 183 T HN 1.211 nan 8.240 nan 0.000 0.447 184 V N 1.771 121.523 119.914 -0.269 0.000 3.160 184 V HA 0.871 5.045 4.120 0.089 0.000 0.310 184 V C -2.907 173.116 176.094 -0.118 0.000 1.181 184 V CA -3.030 59.133 62.300 -0.229 0.000 1.047 184 V CB 2.094 33.647 31.823 -0.450 0.000 1.068 184 V HN 0.566 nan 8.190 nan 0.000 0.441 185 P HA 0.324 nan 4.420 nan 0.000 0.285 185 P C 0.491 177.796 177.300 0.008 0.000 1.259 185 P CA -0.028 63.065 63.100 -0.012 0.000 0.794 185 P CB 1.769 33.475 31.700 0.010 0.000 0.940 186 S N 2.100 117.800 115.700 0.001 0.000 2.383 186 S HA -0.172 4.351 4.470 0.089 0.000 0.229 186 S C 1.966 176.589 174.600 0.038 0.000 1.030 186 S CA 2.066 60.275 58.200 0.015 0.000 1.002 186 S CB -0.953 62.251 63.200 0.007 0.000 0.829 186 S HN 0.755 nan 8.310 nan 0.000 0.467 187 S N 1.458 117.178 115.700 0.033 0.000 2.440 187 S HA -0.076 4.447 4.470 0.089 0.000 0.238 187 S C 1.758 176.389 174.600 0.053 0.000 1.010 187 S CA 1.282 59.504 58.200 0.036 0.000 0.972 187 S CB -0.486 62.730 63.200 0.026 0.000 0.774 187 S HN 0.360 nan 8.310 nan 0.000 0.501 188 S N 1.387 117.138 115.700 0.085 0.000 2.414 188 S HA 0.275 4.798 4.470 0.089 0.000 0.227 188 S C 0.750 175.431 174.600 0.134 0.000 1.022 188 S CA 0.125 58.399 58.200 0.122 0.000 0.958 188 S CB -0.506 62.835 63.200 0.235 0.000 0.797 188 S HN 0.497 nan 8.310 nan 0.000 0.493 189 L N 0.918 122.235 121.223 0.157 0.000 2.506 189 L HA 0.273 4.667 4.340 0.089 0.000 0.281 189 L C 1.725 178.641 176.870 0.076 0.000 1.228 189 L CA 0.451 55.377 54.840 0.143 0.000 0.850 189 L CB -0.189 41.938 42.059 0.114 0.000 1.110 189 L HN 0.431 nan 8.230 nan 0.000 0.496 190 G N 1.059 109.894 108.800 0.059 0.000 2.363 190 G HA2 -0.347 3.666 3.960 0.089 0.000 0.238 190 G HA3 -0.347 3.666 3.960 0.089 0.000 0.238 190 G C 0.806 175.715 174.900 0.015 0.000 1.062 190 G CA 0.649 45.769 45.100 0.034 0.000 0.629 190 G HN 0.687 nan 8.290 nan 0.000 0.514 191 T N -1.269 113.290 114.554 0.008 0.000 3.087 191 T HA 0.401 4.804 4.350 0.089 0.000 0.237 191 T C 1.033 175.707 174.700 -0.044 0.000 0.990 191 T CA 0.986 63.079 62.100 -0.011 0.000 1.160 191 T CB 0.212 69.077 68.868 -0.006 0.000 0.923 191 T HN 0.543 nan 8.240 nan 0.000 0.442 192 Q N 1.183 120.937 119.800 -0.078 0.000 2.226 192 Q HA 0.600 4.993 4.340 0.089 0.000 0.256 192 Q C -1.017 174.807 176.000 -0.293 0.000 0.962 192 Q CA -0.464 55.223 55.803 -0.193 0.000 0.887 192 Q CB 1.632 30.215 28.738 -0.258 0.000 1.282 192 Q HN 0.130 nan 8.270 nan 0.000 0.449 193 T N 1.345 115.701 114.554 -0.331 0.000 2.859 193 T HA 0.457 4.860 4.350 0.089 0.000 0.281 193 T C -1.255 173.182 174.700 -0.439 0.000 1.005 193 T CA -0.412 61.532 62.100 -0.262 0.000 1.025 193 T CB 0.372 69.182 68.868 -0.096 0.000 0.977 193 T HN 0.262 nan 8.240 nan 0.000 0.458 194 Y N 2.515 122.884 120.300 0.116 0.000 2.328 194 Y HA 0.563 5.167 4.550 0.090 0.000 0.336 194 Y C -0.143 175.911 175.900 0.257 0.000 0.960 194 Y CA -1.328 56.894 58.100 0.204 0.000 1.134 194 Y CB 0.994 39.565 38.460 0.185 0.000 1.166 194 Y HN 0.326 nan 8.280 nan 0.000 0.464 195 I N 3.532 124.330 120.570 0.380 0.000 2.533 195 I HA 0.291 4.515 4.170 0.089 0.000 0.290 195 I C -0.385 175.680 176.117 -0.087 0.000 1.056 195 I CA -1.189 60.200 61.300 0.148 0.000 1.057 195 I CB 1.233 39.258 38.000 0.042 0.000 1.240 195 I HN 0.706 nan 8.210 nan 0.000 0.423 196 c N 4.092 122.402 118.600 -0.484 0.000 2.319 196 c HA 0.706 5.329 4.570 0.089 0.000 0.335 196 c C -0.161 173.612 174.090 -0.528 0.000 1.274 196 c CA -0.713 54.967 56.329 -1.082 0.000 1.806 196 c CB -0.421 41.118 42.510 -1.619 0.000 2.329 196 c HN 0.788 nan 8.230 nan 0.000 0.524 197 N N 2.232 120.666 118.700 -0.443 0.000 2.444 197 N HA 0.551 5.345 4.740 0.089 0.000 0.262 197 N C -1.016 174.344 175.510 -0.251 0.000 0.974 197 N CA -0.506 52.389 53.050 -0.259 0.000 0.933 197 N CB 1.698 40.082 38.487 -0.172 0.000 1.137 197 N HN 0.623 nan 8.380 nan 0.000 0.498 198 V N 2.381 122.172 119.914 -0.206 0.000 2.334 198 V HA 0.333 4.507 4.120 0.089 0.000 0.281 198 V C -0.411 175.604 176.094 -0.132 0.000 1.016 198 V CA -0.816 61.373 62.300 -0.184 0.000 0.832 198 V CB 0.585 32.290 31.823 -0.197 0.000 0.999 198 V HN 0.681 nan 8.190 nan 0.000 0.439 199 N N 2.733 121.364 118.700 -0.115 0.000 2.424 199 N HA 0.365 5.158 4.740 0.089 0.000 0.271 199 N C -0.623 174.855 175.510 -0.052 0.000 0.985 199 N CA -0.500 52.503 53.050 -0.078 0.000 0.921 199 N CB 0.847 39.286 38.487 -0.079 0.000 1.149 199 N HN 0.734 nan 8.380 nan 0.000 0.492 200 H N 2.871 121.856 119.070 -0.141 0.000 2.736 200 H HA 0.195 4.802 4.556 0.085 0.000 0.271 200 H C 0.223 175.499 175.328 -0.085 0.000 1.184 200 H CA -0.311 55.651 56.048 -0.144 0.000 1.378 200 H CB 0.530 30.194 29.762 -0.165 0.000 1.428 200 H HN 0.542 nan 8.280 nan 0.000 0.500 201 K N 2.917 123.122 120.400 -0.325 0.000 2.044 201 K HA -0.126 4.247 4.320 0.089 0.000 0.210 201 K C -0.930 175.491 176.600 -0.298 0.000 1.049 201 K CA 1.628 57.762 56.287 -0.255 0.000 0.927 201 K CB -0.635 31.747 32.500 -0.197 0.000 0.713 201 K HN 0.456 nan 8.250 nan 0.000 0.443 202 P HA -0.165 nan 4.420 nan 0.000 0.217 202 P C 1.018 178.252 177.300 -0.110 0.000 1.148 202 P CA 1.595 64.504 63.100 -0.318 0.000 0.828 202 P CB 0.070 31.530 31.700 -0.401 0.000 0.783 203 S N -2.809 112.866 115.700 -0.042 0.000 2.568 203 S HA 0.176 4.699 4.470 0.089 0.000 0.232 203 S C 0.688 175.324 174.600 0.060 0.000 0.975 203 S CA -0.139 58.136 58.200 0.123 0.000 0.949 203 S CB -1.191 62.186 63.200 0.294 0.000 0.829 203 S HN 0.031 nan 8.310 nan 0.000 0.479 204 N N 2.014 120.710 118.700 -0.006 0.000 2.707 204 N HA -0.173 4.620 4.740 0.089 0.000 0.253 204 N C -0.490 175.024 175.510 0.007 0.000 0.998 204 N CA 1.265 54.307 53.050 -0.013 0.000 0.751 204 N CB -1.624 36.857 38.487 -0.010 0.000 0.920 204 N HN 0.789 nan 8.380 nan 0.000 0.539 205 T N -1.810 112.760 114.554 0.027 0.000 2.807 205 T HA 0.471 4.874 4.350 0.089 0.000 0.279 205 T C -0.362 174.336 174.700 -0.004 0.000 0.993 205 T CA -0.964 61.148 62.100 0.021 0.000 0.970 205 T CB 2.192 71.086 68.868 0.044 0.000 0.950 205 T HN 0.319 nan 8.240 nan 0.000 0.441 206 K N 3.020 123.406 120.400 -0.024 0.000 2.502 206 K HA 0.603 4.977 4.320 0.089 0.000 0.254 206 K C -1.623 174.945 176.600 -0.053 0.000 0.947 206 K CA -0.755 55.505 56.287 -0.044 0.000 0.834 206 K CB 1.485 33.959 32.500 -0.042 0.000 1.112 206 K HN 0.601 nan 8.250 nan 0.000 0.427 207 V N 3.051 122.919 119.914 -0.076 0.000 2.656 207 V HA 0.394 4.567 4.120 0.089 0.000 0.307 207 V C -0.867 175.164 176.094 -0.105 0.000 1.051 207 V CA -0.996 61.254 62.300 -0.084 0.000 0.893 207 V CB 1.962 33.727 31.823 -0.096 0.000 0.999 207 V HN 0.753 nan 8.190 nan 0.000 0.426 208 D N 2.959 123.307 120.400 -0.087 0.000 2.375 208 D HA 0.564 5.257 4.640 0.089 0.000 0.247 208 D C -0.622 175.634 176.300 -0.075 0.000 1.061 208 D CA -0.471 53.471 54.000 -0.096 0.000 0.834 208 D CB 2.756 43.514 40.800 -0.069 0.000 1.247 208 D HN 0.513 nan 8.370 nan 0.000 0.489 209 K N 1.207 121.555 120.400 -0.087 0.000 2.443 209 K HA 0.312 4.685 4.320 0.089 0.000 0.252 209 K C -0.824 175.785 176.600 0.014 0.000 0.933 209 K CA -0.847 55.420 56.287 -0.033 0.000 0.792 209 K CB 2.124 34.604 32.500 -0.034 0.000 1.185 209 K HN 0.146 nan 8.250 nan 0.000 0.425 210 K N 3.101 123.532 120.400 0.053 0.000 2.258 210 K HA 0.282 4.655 4.320 0.089 0.000 0.284 210 K C -1.200 175.484 176.600 0.140 0.000 1.051 210 K CA -0.568 55.778 56.287 0.099 0.000 0.923 210 K CB 1.043 33.587 32.500 0.073 0.000 1.046 210 K HN 0.279 nan 8.250 nan 0.000 0.474 211 V N 4.899 124.942 119.914 0.214 0.000 2.357 211 V HA 0.296 4.470 4.120 0.089 0.000 0.284 211 V C -0.531 175.683 176.094 0.199 0.000 1.018 211 V CA -0.650 61.783 62.300 0.222 0.000 0.841 211 V CB 1.062 33.072 31.823 0.311 0.000 0.991 211 V HN 0.879 nan 8.190 nan 0.000 0.437 212 E N 5.072 125.357 120.200 0.142 0.000 2.299 212 E HA 0.437 4.840 4.350 0.089 0.000 0.265 212 E C -2.059 174.596 176.600 0.092 0.000 0.911 212 E CA -1.753 54.718 56.400 0.119 0.000 0.789 212 E CB 2.288 32.043 29.700 0.091 0.000 1.246 212 E HN 0.304 nan 8.360 nan 0.000 0.427 213 P HA -0.082 nan 4.420 nan 0.000 0.217 213 P C 0.219 177.548 177.300 0.048 0.000 1.154 213 P CA 0.559 63.692 63.100 0.056 0.000 0.841 213 P CB 0.285 32.015 31.700 0.050 0.000 0.790 214 K N 0.000 120.429 120.400 0.048 0.000 2.780 214 K HA 0.000 4.373 4.320 0.089 0.000 0.191 214 K CA 0.000 56.310 56.287 0.039 0.000 0.838 214 K CB 0.000 32.524 32.500 0.040 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543