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 1ef0_1_B DATA FIRST_RESID 1 DATA SEQUENCE AFAKGTNVLM ADGSIECIEN IEVGNKVMGK DGRPREVIKL PRGRETMYSV DATA SEQUENCE VQKSXXXXXX XXXXXXXXXX LKFTCNATHE LVVRTPRSVR RLSRXXXXVE DATA SEQUENCE YFEVITFEMG QKKAPDGRIV ELVKEVSKSY PISEGPERAN ELVESYRKAS DATA SEQUENCE NKAYFEWTIE ARDLSLLGSH VRKATYQTYA PILYENDHFF DYMQXXXXXX DATA SEQUENCE XXXXXKVLAY LLGLWIGDGL SDRATFSVDS RDTSLMERVT EYAEKLNLCA DATA SEQUENCE EYKDRKEPQV AKTVNLYSXX XXXXXXXXXX XXXXXXXXXX XGLGFLKDGV DATA SEQUENCE KNIPSFLSTD NIGTRETFLA GLIDSDGYVT DEHGIKATIK TIHTSVRDGL DATA SEQUENCE VSLARSLGLV VSVNXXXXXX XXXXXXXXIS YAIYMSGGDV LLNVLSKCAG DATA SEQUENCE SKKFRPAPAA AFARECRGFY FELQELKEDD YYGITLSDDS DHQFLLANQV DATA SEQUENCE VVHACGERXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXKLEG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.147 177.584 -0.728 0.000 1.274 1 A CA 0.000 51.816 52.037 -0.369 0.000 0.836 1 A CB 0.000 18.642 19.000 -0.597 0.000 0.831 2 F N 1.160 121.188 119.950 0.129 0.000 2.611 2 F HA 0.807 5.335 4.527 0.001 0.000 0.324 2 F C 0.851 176.795 175.800 0.239 0.000 1.061 2 F CA -0.317 57.752 58.000 0.115 0.000 0.954 2 F CB 1.992 41.042 39.000 0.084 0.000 1.301 2 F HN 0.859 nan 8.300 nan 0.000 0.482 3 A N 1.244 124.298 122.820 0.390 0.000 2.386 3 A HA 0.305 4.626 4.320 0.001 0.000 0.248 3 A C 0.106 177.870 177.584 0.300 0.000 1.082 3 A CA -0.553 51.680 52.037 0.327 0.000 0.789 3 A CB 0.201 19.337 19.000 0.226 0.000 1.025 3 A HN 0.809 nan 8.150 nan 0.000 0.490 4 K N 0.218 120.784 120.400 0.277 0.000 2.527 4 K HA 0.277 4.598 4.320 0.001 0.000 0.278 4 K C 1.226 177.819 176.600 -0.012 0.000 0.981 4 K CA 1.278 57.565 56.287 -0.001 0.000 1.009 4 K CB -0.088 32.398 32.500 -0.024 0.000 0.895 4 K HN 1.655 nan 8.250 nan 0.000 0.493 5 G N 2.082 110.826 108.800 -0.094 0.000 2.199 5 G HA2 -0.250 3.711 3.960 0.001 0.000 0.254 5 G HA3 -0.250 3.711 3.960 0.001 0.000 0.254 5 G C 0.096 174.981 174.900 -0.025 0.000 0.982 5 G CA 0.387 45.455 45.100 -0.053 0.000 0.632 5 G HN 0.681 nan 8.290 nan 0.000 0.529 6 T N 2.579 117.136 114.554 0.005 0.000 2.829 6 T HA 0.314 4.665 4.350 0.001 0.000 0.293 6 T C 0.354 175.003 174.700 -0.084 0.000 0.970 6 T CA 0.075 62.168 62.100 -0.013 0.000 1.168 6 T CB 0.477 69.349 68.868 0.007 0.000 0.911 6 T HN 0.328 nan 8.240 nan 0.000 0.535 7 N N 2.761 121.410 118.700 -0.085 0.000 2.422 7 N HA 0.352 5.093 4.740 0.001 0.000 0.264 7 N C -0.150 175.287 175.510 -0.121 0.000 1.063 7 N CA -0.331 52.664 53.050 -0.092 0.000 0.959 7 N CB 1.605 40.049 38.487 -0.071 0.000 1.087 7 N HN 0.513 nan 8.380 nan 0.000 0.483 8 V N 1.355 121.210 119.914 -0.098 0.000 2.769 8 V HA 0.528 4.649 4.120 0.001 0.000 0.312 8 V C -0.352 175.721 176.094 -0.035 0.000 1.058 8 V CA -1.046 61.221 62.300 -0.056 0.000 0.952 8 V CB 1.832 33.666 31.823 0.019 0.000 1.019 8 V HN 0.421 nan 8.190 nan 0.000 0.445 9 L N 6.183 127.401 121.223 -0.010 0.000 2.281 9 L HA 0.502 4.843 4.340 0.001 0.000 0.285 9 L C 0.183 177.035 176.870 -0.030 0.000 1.074 9 L CA 0.072 54.898 54.840 -0.024 0.000 0.817 9 L CB 0.908 42.955 42.059 -0.020 0.000 1.168 9 L HN 0.769 nan 8.230 nan 0.000 0.434 10 M N 3.696 123.257 119.600 -0.065 0.000 2.159 10 M HA 0.279 4.759 4.480 0.001 0.000 0.293 10 M C 1.394 177.598 176.300 -0.159 0.000 1.186 10 M CA 0.090 55.333 55.300 -0.096 0.000 1.073 10 M CB 0.131 32.680 32.600 -0.086 0.000 1.419 10 M HN 0.708 nan 8.290 nan 0.000 0.490 11 A N 0.484 123.192 122.820 -0.187 0.000 2.209 11 A HA -0.084 4.237 4.320 0.001 0.000 0.212 11 A C 0.888 178.141 177.584 -0.553 0.000 1.158 11 A CA 1.387 53.241 52.037 -0.306 0.000 0.742 11 A CB -0.876 18.008 19.000 -0.193 0.000 0.790 11 A HN 0.819 nan 8.150 nan 0.000 0.472 12 D N -3.063 117.124 120.400 -0.355 0.000 2.402 12 D HA 0.312 4.952 4.640 0.001 0.000 0.216 12 D C 1.085 177.332 176.300 -0.089 0.000 1.128 12 D CA 0.650 54.497 54.000 -0.256 0.000 0.833 12 D CB -0.375 40.413 40.800 -0.021 0.000 0.971 12 D HN 0.577 nan 8.370 nan 0.000 0.503 13 G N 0.514 109.197 108.800 -0.195 0.000 2.241 13 G HA2 -0.307 3.654 3.960 0.001 0.000 0.244 13 G HA3 -0.307 3.654 3.960 0.001 0.000 0.244 13 G C 0.528 175.446 174.900 0.030 0.000 0.998 13 G CA 0.414 45.535 45.100 0.035 0.000 0.621 13 G HN 0.837 nan 8.290 nan 0.000 0.519 14 S N 0.005 115.709 115.700 0.007 0.000 2.624 14 S HA 0.740 5.211 4.470 0.001 0.000 0.263 14 S C 0.268 174.856 174.600 -0.022 0.000 1.287 14 S CA -0.308 57.896 58.200 0.006 0.000 0.990 14 S CB 1.636 64.840 63.200 0.007 0.000 0.950 14 S HN 0.656 nan 8.310 nan 0.000 0.561 15 I N 0.738 121.295 120.570 -0.022 0.000 2.603 15 I HA 0.538 4.709 4.170 0.001 0.000 0.300 15 I C -0.093 176.000 176.117 -0.040 0.000 1.017 15 I CA -0.516 60.763 61.300 -0.036 0.000 1.098 15 I CB 1.970 39.947 38.000 -0.039 0.000 1.279 15 I HN 0.726 nan 8.210 nan 0.000 0.437 16 E N 3.300 123.469 120.200 -0.051 0.000 2.343 16 E HA 0.328 4.679 4.350 0.001 0.000 0.278 16 E C -1.562 174.999 176.600 -0.066 0.000 0.910 16 E CA -0.719 55.648 56.400 -0.054 0.000 0.757 16 E CB 2.439 32.106 29.700 -0.055 0.000 1.218 16 E HN 0.506 nan 8.360 nan 0.000 0.435 17 C N 1.732 120.990 119.300 -0.069 0.000 2.700 17 C HA 0.056 4.517 4.460 0.001 0.000 0.397 17 C C 2.264 177.201 174.990 -0.089 0.000 1.301 17 C CA -0.083 58.885 59.018 -0.083 0.000 2.219 17 C CB -0.305 27.378 27.740 -0.094 0.000 2.699 17 C HN 0.858 nan 8.230 nan 0.000 0.669 18 I N 2.233 122.752 120.570 -0.086 0.000 2.208 18 I HA -0.180 3.991 4.170 0.001 0.000 0.245 18 I C 2.564 178.653 176.117 -0.047 0.000 1.097 18 I CA 1.915 63.191 61.300 -0.041 0.000 1.363 18 I CB -0.459 37.576 38.000 0.058 0.000 1.051 18 I HN 0.850 nan 8.210 nan 0.000 0.413 19 E N -0.186 119.895 120.200 -0.198 0.000 2.265 19 E HA -0.241 4.109 4.350 0.001 0.000 0.196 19 E C 1.063 177.606 176.600 -0.096 0.000 0.996 19 E CA 1.279 57.519 56.400 -0.268 0.000 0.832 19 E CB -0.834 28.476 29.700 -0.649 0.000 0.756 19 E HN 0.553 nan 8.360 nan 0.000 0.491 20 N N 0.708 119.356 118.700 -0.087 0.000 2.398 20 N HA 0.166 4.906 4.740 0.001 0.000 0.188 20 N C 0.408 175.896 175.510 -0.037 0.000 1.122 20 N CA 0.112 53.131 53.050 -0.053 0.000 0.866 20 N CB 0.431 38.884 38.487 -0.057 0.000 0.970 20 N HN 0.266 nan 8.380 nan 0.000 0.462 21 I N 1.498 122.047 120.570 -0.034 0.000 2.474 21 I HA 0.053 4.224 4.170 0.001 0.000 0.287 21 I C 0.360 176.465 176.117 -0.020 0.000 1.048 21 I CA 0.075 61.351 61.300 -0.039 0.000 1.383 21 I CB 0.710 38.673 38.000 -0.061 0.000 1.412 21 I HN -0.110 nan 8.210 nan 0.000 0.531 22 E N 4.239 124.422 120.200 -0.028 0.000 2.320 22 E HA 0.438 4.788 4.350 0.001 0.000 0.264 22 E C -1.009 175.574 176.600 -0.028 0.000 0.923 22 E CA -1.051 55.339 56.400 -0.018 0.000 0.796 22 E CB 2.237 31.928 29.700 -0.015 0.000 1.262 22 E HN 0.213 nan 8.360 nan 0.000 0.428 23 V N 1.423 121.325 119.914 -0.021 0.000 2.901 23 V HA 0.106 4.227 4.120 0.001 0.000 0.307 23 V C 1.455 177.531 176.094 -0.029 0.000 1.084 23 V CA 1.944 64.229 62.300 -0.026 0.000 1.184 23 V CB 0.343 32.156 31.823 -0.017 0.000 0.941 23 V HN 1.094 nan 8.190 nan 0.000 0.493 24 G N 3.510 112.289 108.800 -0.035 0.000 2.284 24 G HA2 -0.259 3.701 3.960 0.001 0.000 0.247 24 G HA3 -0.259 3.701 3.960 0.001 0.000 0.247 24 G C 0.277 175.153 174.900 -0.041 0.000 1.012 24 G CA 0.217 45.298 45.100 -0.032 0.000 0.618 24 G HN 0.676 nan 8.290 nan 0.000 0.521 25 N N 1.212 119.882 118.700 -0.050 0.000 2.416 25 N HA 0.459 5.200 4.740 0.001 0.000 0.246 25 N C 0.131 175.594 175.510 -0.080 0.000 1.260 25 N CA 0.509 53.522 53.050 -0.061 0.000 0.897 25 N CB 0.409 38.854 38.487 -0.069 0.000 1.110 25 N HN 0.453 nan 8.380 nan 0.000 0.439 26 K N 0.764 121.115 120.400 -0.082 0.000 2.358 26 K HA 0.389 4.710 4.320 0.001 0.000 0.260 26 K C -0.640 175.891 176.600 -0.115 0.000 0.956 26 K CA -0.816 55.415 56.287 -0.093 0.000 0.834 26 K CB 1.470 33.928 32.500 -0.071 0.000 1.102 26 K HN 0.365 nan 8.250 nan 0.000 0.431 27 V N 0.081 119.910 119.914 -0.143 0.000 3.109 27 V HA 0.498 4.619 4.120 0.001 0.000 0.317 27 V C 0.092 176.145 176.094 -0.069 0.000 1.074 27 V CA -1.218 61.001 62.300 -0.135 0.000 1.033 27 V CB 1.273 32.935 31.823 -0.269 0.000 1.111 27 V HN 0.743 nan 8.190 nan 0.000 0.458 28 M N 3.031 122.620 119.600 -0.018 0.000 2.188 28 M HA 0.587 5.068 4.480 0.001 0.000 0.354 28 M C 0.375 176.719 176.300 0.074 0.000 1.342 28 M CA 0.508 55.800 55.300 -0.012 0.000 1.117 28 M CB 0.103 32.684 32.600 -0.031 0.000 1.670 28 M HN 1.120 nan 8.290 nan 0.000 0.466 29 G N 4.037 112.866 108.800 0.048 0.000 2.425 29 G HA2 0.310 4.271 3.960 0.001 0.000 0.302 29 G HA3 0.310 4.271 3.960 0.001 0.000 0.302 29 G C 0.339 175.279 174.900 0.066 0.000 1.159 29 G CA -0.664 44.483 45.100 0.078 0.000 0.865 29 G HN 0.981 nan 8.290 nan 0.000 0.515 30 K N -0.145 120.294 120.400 0.065 0.000 2.360 30 K HA -0.116 4.205 4.320 0.001 0.000 0.201 30 K C 0.691 177.325 176.600 0.057 0.000 1.046 30 K CA 1.580 57.900 56.287 0.055 0.000 0.940 30 K CB 0.090 32.617 32.500 0.045 0.000 0.748 30 K HN 0.454 nan 8.250 nan 0.000 0.465 31 D N -0.118 120.316 120.400 0.056 0.000 2.325 31 D HA 0.089 4.730 4.640 0.001 0.000 0.225 31 D C 1.065 177.407 176.300 0.070 0.000 1.096 31 D CA 0.414 54.446 54.000 0.055 0.000 0.844 31 D CB 0.198 41.025 40.800 0.046 0.000 0.925 31 D HN 0.401 nan 8.370 nan 0.000 0.513 32 G N 0.312 109.162 108.800 0.083 0.000 2.184 32 G HA2 -0.310 3.650 3.960 0.001 0.000 0.264 32 G HA3 -0.310 3.650 3.960 0.001 0.000 0.264 32 G C 0.333 175.306 174.900 0.122 0.000 0.975 32 G CA 0.081 45.259 45.100 0.130 0.000 0.642 32 G HN 0.455 nan 8.290 nan 0.000 0.536 33 R N 0.545 121.087 120.500 0.069 0.000 2.782 33 R HA 0.539 4.880 4.340 0.001 0.000 0.258 33 R C -2.433 173.871 176.300 0.007 0.000 1.055 33 R CA -1.739 54.391 56.100 0.050 0.000 1.065 33 R CB 1.485 31.815 30.300 0.050 0.000 1.172 33 R HN 0.153 nan 8.270 nan 0.000 0.510 34 P HA 0.162 nan 4.420 nan 0.000 0.274 34 P C -0.869 176.424 177.300 -0.011 0.000 1.237 34 P CA -0.274 62.808 63.100 -0.029 0.000 0.793 34 P CB 0.842 32.521 31.700 -0.035 0.000 0.977 35 R N 1.325 121.807 120.500 -0.029 0.000 2.507 35 R HA 0.288 4.629 4.340 0.001 0.000 0.298 35 R C -0.038 176.220 176.300 -0.070 0.000 1.087 35 R CA -0.589 55.495 56.100 -0.027 0.000 0.917 35 R CB 1.088 31.383 30.300 -0.008 0.000 1.173 35 R HN 0.600 nan 8.270 nan 0.000 0.472 36 E N 2.374 122.543 120.200 -0.052 0.000 2.360 36 E HA 0.138 4.489 4.350 0.001 0.000 0.269 36 E C -0.480 176.069 176.600 -0.085 0.000 1.022 36 E CA -0.323 56.039 56.400 -0.063 0.000 0.887 36 E CB 1.099 30.776 29.700 -0.038 0.000 0.990 36 E HN 0.130 nan 8.360 nan 0.000 0.426 37 V N 6.941 126.795 119.914 -0.099 0.000 2.461 37 V HA 0.062 4.182 4.120 0.001 0.000 0.275 37 V C 1.122 177.176 176.094 -0.067 0.000 1.047 37 V CA 0.165 62.401 62.300 -0.106 0.000 0.955 37 V CB 1.041 32.794 31.823 -0.117 0.000 0.988 37 V HN 0.758 nan 8.190 nan 0.000 0.471 38 I N 2.871 123.405 120.570 -0.060 0.000 3.039 38 I HA 0.172 4.343 4.170 0.001 0.000 0.270 38 I C 0.912 177.012 176.117 -0.029 0.000 1.150 38 I CA 0.655 61.931 61.300 -0.040 0.000 1.448 38 I CB 0.245 38.221 38.000 -0.040 0.000 1.197 38 I HN 0.520 nan 8.210 nan 0.000 0.450 39 K N 1.312 121.696 120.400 -0.027 0.000 2.444 39 K HA 0.578 4.899 4.320 0.001 0.000 0.252 39 K C -0.940 175.662 176.600 0.004 0.000 0.993 39 K CA -0.651 55.630 56.287 -0.010 0.000 0.847 39 K CB 2.853 35.350 32.500 -0.006 0.000 1.340 39 K HN -0.040 nan 8.250 nan 0.000 0.446 40 L N 2.561 123.796 121.223 0.019 0.000 2.581 40 L HA 0.273 4.613 4.340 0.001 0.000 0.241 40 L C -2.388 174.513 176.870 0.053 0.000 1.265 40 L CA -1.860 53.007 54.840 0.045 0.000 0.954 40 L CB 0.867 42.954 42.059 0.046 0.000 1.269 40 L HN 0.160 nan 8.230 nan 0.000 0.475 41 P HA 0.148 nan 4.420 nan 0.000 0.264 41 P C -0.563 176.788 177.300 0.085 0.000 1.193 41 P CA 0.395 63.551 63.100 0.094 0.000 0.763 41 P CB 0.572 32.359 31.700 0.146 0.000 0.810 42 R N 1.638 122.085 120.500 -0.090 0.000 2.799 42 R HA 0.849 5.190 4.340 0.001 0.000 0.270 42 R C -0.099 175.774 176.300 -0.711 0.000 1.010 42 R CA -0.901 54.925 56.100 -0.457 0.000 0.916 42 R CB 2.510 32.571 30.300 -0.399 0.000 1.228 42 R HN 0.671 nan 8.270 nan 0.000 0.469 43 G N 0.637 108.689 108.800 -1.246 0.000 2.360 43 G HA2 0.239 4.199 3.960 0.001 0.000 0.276 43 G HA3 0.239 4.199 3.960 0.001 0.000 0.276 43 G C -1.857 172.602 174.900 -0.735 0.000 1.256 43 G CA -0.866 43.741 45.100 -0.822 0.000 0.890 43 G HN 0.375 nan 8.290 nan 0.000 0.486 44 R N -0.070 120.296 120.500 -0.223 0.000 2.599 44 R HA 0.722 5.063 4.340 0.001 0.000 0.295 44 R C -0.962 175.470 176.300 0.221 0.000 0.963 44 R CA -0.426 55.677 56.100 0.005 0.000 0.883 44 R CB 1.991 32.281 30.300 -0.016 0.000 1.171 44 R HN 0.792 nan 8.270 nan 0.000 0.450 45 E N 0.758 121.114 120.200 0.259 0.000 2.409 45 E HA 0.210 4.561 4.350 0.001 0.000 0.280 45 E C -1.430 175.247 176.600 0.128 0.000 1.079 45 E CA -0.547 55.972 56.400 0.197 0.000 0.840 45 E CB 1.552 31.370 29.700 0.196 0.000 1.309 45 E HN 0.439 nan 8.360 nan 0.000 0.447 46 T N 3.240 117.847 114.554 0.087 0.000 2.928 46 T HA 0.263 4.614 4.350 0.001 0.000 0.305 46 T C -0.037 174.694 174.700 0.051 0.000 1.035 46 T CA 0.033 62.151 62.100 0.031 0.000 1.145 46 T CB 0.046 68.922 68.868 0.014 0.000 0.963 46 T HN 0.268 nan 8.240 nan 0.000 0.545 47 M N 2.518 122.100 119.600 -0.031 0.000 2.598 47 M HA 0.493 4.974 4.480 0.001 0.000 0.317 47 M C -1.008 175.223 176.300 -0.115 0.000 1.201 47 M CA -0.823 54.495 55.300 0.030 0.000 0.971 47 M CB 1.274 33.904 32.600 0.051 0.000 1.657 47 M HN 0.556 nan 8.290 nan 0.000 0.470 48 Y N -0.568 119.735 120.300 0.005 0.000 2.457 48 Y HA 0.424 4.974 4.550 0.001 0.000 0.343 48 Y C 0.165 176.044 175.900 -0.036 0.000 0.994 48 Y CA -0.912 57.184 58.100 -0.006 0.000 1.031 48 Y CB 2.003 40.460 38.460 -0.005 0.000 1.246 48 Y HN 0.693 nan 8.280 nan 0.000 0.449 49 S N 1.547 117.302 115.700 0.092 0.000 2.489 49 S HA 0.806 5.277 4.470 0.001 0.000 0.291 49 S C -0.972 173.597 174.600 -0.052 0.000 1.151 49 S CA -0.687 57.513 58.200 -0.000 0.000 1.082 49 S CB 1.360 64.567 63.200 0.012 0.000 1.019 49 S HN 0.355 nan 8.310 nan 0.000 0.492 50 V N 3.210 122.964 119.914 -0.266 0.000 2.417 50 V HA 0.746 4.867 4.120 0.001 0.000 0.291 50 V C -0.424 175.608 176.094 -0.103 0.000 1.024 50 V CA -0.628 61.505 62.300 -0.279 0.000 0.861 50 V CB 1.346 32.611 31.823 -0.929 0.000 0.985 50 V HN 0.887 nan 8.190 nan 0.000 0.436 51 V N 5.569 125.553 119.914 0.117 0.000 2.655 51 V HA 0.443 4.564 4.120 0.001 0.000 0.301 51 V C -0.236 176.020 176.094 0.269 0.000 1.082 51 V CA -0.502 61.882 62.300 0.140 0.000 0.899 51 V CB 1.753 33.625 31.823 0.082 0.000 1.014 51 V HN 1.030 nan 8.190 nan 0.000 0.429 52 Q N 4.554 124.526 119.800 0.286 0.000 2.368 52 Q HA -0.034 4.306 4.340 0.001 0.000 0.331 52 Q C 0.053 176.213 176.000 0.266 0.000 1.086 52 Q CA 0.638 56.671 55.803 0.383 0.000 1.031 52 Q CB 0.429 29.285 28.738 0.197 0.000 1.125 52 Q HN 0.755 nan 8.270 nan 0.000 0.389 53 K N 2.823 123.399 120.400 0.294 0.000 2.338 53 K HA 0.083 4.404 4.320 0.001 0.000 0.290 53 K C -0.603 176.086 176.600 0.148 0.000 1.069 53 K CA -0.098 56.299 56.287 0.182 0.000 0.941 53 K CB 0.671 33.269 32.500 0.163 0.000 1.023 53 K HN 0.546 nan 8.250 nan 0.000 0.477 72 K N 2.418 122.808 120.400 -0.016 0.000 2.597 72 K HA 0.895 5.216 4.320 0.001 0.000 0.282 72 K C -1.539 175.187 176.600 0.209 0.000 0.975 72 K CA -0.912 55.407 56.287 0.052 0.000 0.867 72 K CB 2.902 35.412 32.500 0.017 0.000 1.465 72 K HN 0.255 nan 8.250 nan 0.000 0.417 73 F N -2.397 117.582 119.950 0.049 0.000 2.799 73 F HA 0.498 5.026 4.527 0.002 0.000 0.316 73 F C -1.895 173.961 175.800 0.093 0.000 1.155 73 F CA -0.787 57.250 58.000 0.062 0.000 0.916 73 F CB 1.713 40.753 39.000 0.066 0.000 1.294 73 F HN 0.402 nan 8.300 nan 0.000 0.447 74 T N 2.026 116.784 114.554 0.339 0.000 2.792 74 T HA 0.632 4.983 4.350 0.001 0.000 0.280 74 T C -0.513 174.369 174.700 0.304 0.000 0.990 74 T CA -0.467 61.758 62.100 0.208 0.000 0.960 74 T CB 0.868 69.829 68.868 0.156 0.000 0.939 74 T HN 1.035 nan 8.240 nan 0.000 0.439 75 C N 2.606 122.005 119.300 0.165 0.000 3.028 75 C HA 0.817 5.277 4.460 0.001 0.000 0.338 75 C C 0.137 175.137 174.990 0.017 0.000 1.366 75 C CA -1.407 57.586 59.018 -0.042 0.000 1.610 75 C CB 0.608 28.178 27.740 -0.283 0.000 2.063 75 C HN 1.034 nan 8.230 nan 0.000 0.463 76 N N 0.418 119.062 118.700 -0.093 0.000 2.476 76 N HA 0.501 5.241 4.740 0.001 0.000 0.276 76 N C 1.062 176.611 175.510 0.064 0.000 1.204 76 N CA -0.024 53.009 53.050 -0.028 0.000 0.974 76 N CB 1.710 40.014 38.487 -0.305 0.000 1.204 76 N HN 0.953 nan 8.380 nan 0.000 0.543 77 A N 0.193 123.110 122.820 0.161 0.000 1.927 77 A HA -0.244 4.076 4.320 0.001 0.000 0.220 77 A C 2.048 179.602 177.584 -0.051 0.000 1.185 77 A CA 2.471 54.589 52.037 0.135 0.000 0.639 77 A CB -1.580 17.559 19.000 0.232 0.000 0.820 77 A HN 0.893 nan 8.150 nan 0.000 0.451 78 T N -3.719 110.799 114.554 -0.061 0.000 3.107 78 T HA 0.133 4.483 4.350 0.001 0.000 0.249 78 T C 0.617 175.259 174.700 -0.098 0.000 1.096 78 T CA 0.361 62.411 62.100 -0.083 0.000 1.012 78 T CB -0.553 68.270 68.868 -0.074 0.000 0.977 78 T HN 0.577 nan 8.240 nan 0.000 0.527 79 H N 2.259 121.219 119.070 -0.184 0.000 2.964 79 H HA 0.241 4.798 4.556 0.001 0.000 0.328 79 H C -0.240 175.006 175.328 -0.137 0.000 1.030 79 H CA 0.161 56.098 56.048 -0.184 0.000 1.445 79 H CB 0.361 29.978 29.762 -0.241 0.000 1.449 79 H HN 0.354 nan 8.280 nan 0.000 0.581 80 E N 5.445 125.257 120.200 -0.647 0.000 2.152 80 E HA 0.173 4.523 4.350 0.001 0.000 0.285 80 E C -0.287 176.043 176.600 -0.450 0.000 1.043 80 E CA -0.401 55.715 56.400 -0.474 0.000 0.839 80 E CB 0.994 30.396 29.700 -0.496 0.000 1.069 80 E HN 0.485 nan 8.360 nan 0.000 0.399 81 L N 3.259 124.327 121.223 -0.259 0.000 2.331 81 L HA 0.193 4.534 4.340 0.001 0.000 0.278 81 L C -0.184 176.507 176.870 -0.298 0.000 1.106 81 L CA -0.799 53.938 54.840 -0.172 0.000 0.824 81 L CB 0.802 42.753 42.059 -0.180 0.000 1.142 81 L HN 0.299 nan 8.230 nan 0.000 0.443 82 V N 4.941 124.722 119.914 -0.221 0.000 2.372 82 V HA 0.236 4.357 4.120 0.001 0.000 0.261 82 V C 0.301 176.182 176.094 -0.355 0.000 1.055 82 V CA -0.353 61.795 62.300 -0.253 0.000 0.930 82 V CB 1.001 32.749 31.823 -0.125 0.000 1.031 82 V HN 0.566 nan 8.190 nan 0.000 0.479 83 V N 3.633 123.232 119.914 -0.524 0.000 3.074 83 V HA 0.808 4.929 4.120 0.001 0.000 0.314 83 V C -0.548 175.232 176.094 -0.523 0.000 1.117 83 V CA -1.120 60.808 62.300 -0.620 0.000 1.014 83 V CB 2.570 33.900 31.823 -0.822 0.000 1.057 83 V HN 0.737 nan 8.190 nan 0.000 0.438 84 R N 0.557 120.698 120.500 -0.598 0.000 2.771 84 R HA 0.814 5.155 4.340 0.001 0.000 0.274 84 R C -1.329 174.826 176.300 -0.241 0.000 0.987 84 R CA -0.591 55.291 56.100 -0.365 0.000 0.908 84 R CB 2.455 32.329 30.300 -0.710 0.000 1.213 84 R HN 0.910 nan 8.270 nan 0.000 0.468 85 T N 2.795 117.581 114.554 0.386 0.000 2.952 85 T HA 0.390 4.741 4.350 0.001 0.000 0.305 85 T C -2.703 172.385 174.700 0.648 0.000 1.064 85 T CA -1.314 61.133 62.100 0.579 0.000 1.008 85 T CB 2.498 71.775 68.868 0.682 0.000 1.078 85 T HN 0.369 nan 8.240 nan 0.000 0.459 86 P HA 0.242 nan 4.420 nan 0.000 0.274 86 P C -0.516 177.047 177.300 0.439 0.000 1.237 86 P CA -0.630 62.745 63.100 0.459 0.000 0.793 86 P CB 0.890 32.798 31.700 0.347 0.000 0.977 87 R N 0.551 121.154 120.500 0.171 0.000 2.531 87 R HA 0.550 4.891 4.340 0.001 0.000 0.273 87 R C 0.285 176.708 176.300 0.204 0.000 1.070 87 R CA -0.250 55.945 56.100 0.158 0.000 1.112 87 R CB 0.667 30.883 30.300 -0.140 0.000 1.049 87 R HN 0.524 nan 8.270 nan 0.000 0.508 88 S N 0.458 116.294 115.700 0.226 0.000 2.543 88 S HA 0.407 4.878 4.470 0.001 0.000 0.273 88 S C -1.787 172.649 174.600 -0.273 0.000 1.152 88 S CA -0.693 57.432 58.200 -0.125 0.000 0.910 88 S CB 1.526 64.366 63.200 -0.601 0.000 1.105 88 S HN 0.331 nan 8.310 nan 0.000 0.465 89 V N 5.653 125.421 119.914 -0.243 0.000 2.851 89 V HA 0.917 5.038 4.120 0.001 0.000 0.307 89 V C -1.732 174.254 176.094 -0.181 0.000 1.129 89 V CA -0.577 61.522 62.300 -0.336 0.000 0.932 89 V CB 1.992 33.592 31.823 -0.371 0.000 1.024 89 V HN 1.085 nan 8.190 nan 0.000 0.426 90 R N 4.933 125.337 120.500 -0.160 0.000 2.594 90 R HA 0.662 5.003 4.340 0.001 0.000 0.265 90 R C -1.231 175.019 176.300 -0.084 0.000 1.070 90 R CA -0.989 55.047 56.100 -0.107 0.000 0.909 90 R CB 1.861 32.098 30.300 -0.104 0.000 1.243 90 R HN 0.616 nan 8.270 nan 0.000 0.455 91 R N 1.201 121.655 120.500 -0.077 0.000 2.549 91 R HA 0.632 4.972 4.340 0.001 0.000 0.267 91 R C -0.826 175.431 176.300 -0.072 0.000 1.045 91 R CA -0.882 55.169 56.100 -0.080 0.000 1.115 91 R CB 1.166 31.396 30.300 -0.117 0.000 1.121 91 R HN 0.571 nan 8.270 nan 0.000 0.543 92 L N -0.995 120.191 121.223 -0.063 0.000 2.789 92 L HA 0.335 4.676 4.340 0.001 0.000 0.258 92 L C -1.627 175.250 176.870 0.011 0.000 0.966 92 L CA -0.202 54.619 54.840 -0.031 0.000 0.916 92 L CB 2.419 44.472 42.059 -0.010 0.000 1.475 92 L HN 0.521 nan 8.230 nan 0.000 0.418 93 S N 2.398 118.120 115.700 0.036 0.000 2.532 93 S HA 1.003 5.474 4.470 0.001 0.000 0.301 93 S C -0.932 173.724 174.600 0.093 0.000 1.083 93 S CA -0.717 57.553 58.200 0.116 0.000 1.025 93 S CB 1.847 65.123 63.200 0.125 0.000 1.056 93 S HN 0.860 nan 8.310 nan 0.000 0.494 100 E N 0.541 120.469 120.200 -0.454 0.000 2.145 100 E HA 0.696 5.046 4.350 0.001 0.000 0.262 100 E C -1.740 174.493 176.600 -0.612 0.000 0.883 100 E CA -0.545 55.649 56.400 -0.343 0.000 0.748 100 E CB 1.406 30.962 29.700 -0.240 0.000 1.140 100 E HN 0.527 nan 8.360 nan 0.000 0.417 101 Y N 2.033 122.267 120.300 -0.112 0.000 2.669 101 Y HA 0.422 4.973 4.550 0.001 0.000 0.335 101 Y C -0.505 175.340 175.900 -0.092 0.000 1.116 101 Y CA -1.149 56.825 58.100 -0.210 0.000 1.081 101 Y CB 1.158 39.525 38.460 -0.155 0.000 1.297 101 Y HN 0.332 nan 8.280 nan 0.000 0.484 102 F N 1.184 121.020 119.950 -0.190 0.000 2.410 102 F HA 0.372 4.900 4.527 0.001 0.000 0.349 102 F C 0.180 175.862 175.800 -0.196 0.000 1.117 102 F CA -0.561 57.286 58.000 -0.255 0.000 1.104 102 F CB 1.206 39.928 39.000 -0.464 0.000 1.122 102 F HN 0.413 nan 8.300 nan 0.000 0.483 103 E N 3.410 123.666 120.200 0.094 0.000 2.199 103 E HA 0.505 4.856 4.350 0.001 0.000 0.269 103 E C -1.525 175.090 176.600 0.024 0.000 0.899 103 E CA -0.893 55.533 56.400 0.044 0.000 0.772 103 E CB 2.303 32.022 29.700 0.032 0.000 1.155 103 E HN 0.474 nan 8.360 nan 0.000 0.408 104 V N 2.821 122.753 119.914 0.029 0.000 2.444 104 V HA 0.584 4.705 4.120 0.001 0.000 0.294 104 V C -0.450 175.631 176.094 -0.020 0.000 1.022 104 V CA -0.708 61.592 62.300 -0.001 0.000 0.850 104 V CB 0.993 32.829 31.823 0.022 0.000 0.992 104 V HN 0.588 nan 8.190 nan 0.000 0.426 105 I N 5.522 126.062 120.570 -0.050 0.000 2.377 105 I HA 0.723 4.894 4.170 0.001 0.000 0.293 105 I C 0.474 176.523 176.117 -0.113 0.000 0.987 105 I CA -0.126 61.151 61.300 -0.038 0.000 1.185 105 I CB 2.171 40.167 38.000 -0.006 0.000 1.341 105 I HN 0.969 nan 8.210 nan 0.000 0.455 106 T N 1.842 116.356 114.554 -0.067 0.000 2.883 106 T HA 0.572 4.923 4.350 0.001 0.000 0.296 106 T C -0.864 173.981 174.700 0.241 0.000 1.117 106 T CA -0.678 61.327 62.100 -0.159 0.000 1.006 106 T CB 1.900 70.539 68.868 -0.381 0.000 1.191 106 T HN 0.071 nan 8.240 nan 0.000 0.508 107 F N 2.123 122.102 119.950 0.048 0.000 2.388 107 F HA 0.575 5.103 4.527 0.001 0.000 0.358 107 F C 0.488 176.484 175.800 0.325 0.000 1.122 107 F CA -1.309 56.804 58.000 0.189 0.000 1.056 107 F CB 1.231 40.431 39.000 0.334 0.000 1.155 107 F HN 0.847 nan 8.300 nan 0.000 0.461 108 E N 2.489 122.769 120.200 0.133 0.000 2.408 108 E HA 0.498 4.849 4.350 0.001 0.000 0.275 108 E C -1.317 175.004 176.600 -0.465 0.000 0.935 108 E CA -1.353 55.027 56.400 -0.034 0.000 0.775 108 E CB 2.321 32.122 29.700 0.169 0.000 1.277 108 E HN 0.350 nan 8.360 nan 0.000 0.455 109 M N 1.633 120.865 119.600 -0.613 0.000 2.239 109 M HA 0.425 4.905 4.480 0.001 0.000 0.348 109 M C -0.135 175.965 176.300 -0.332 0.000 1.239 109 M CA 0.685 55.621 55.300 -0.606 0.000 1.114 109 M CB 0.795 33.089 32.600 -0.510 0.000 1.641 109 M HN 0.754 nan 8.290 nan 0.000 0.453 110 G N 3.208 111.822 108.800 -0.311 0.000 2.870 110 G HA2 0.627 4.588 3.960 0.001 0.000 0.299 110 G HA3 0.627 4.588 3.960 0.001 0.000 0.299 110 G C -1.768 173.034 174.900 -0.163 0.000 1.324 110 G CA -0.662 44.323 45.100 -0.191 0.000 0.808 110 G HN 0.545 nan 8.290 nan 0.000 0.535 111 Q N -0.100 119.632 119.800 -0.113 0.000 2.387 111 Q HA 0.652 4.992 4.340 0.001 0.000 0.273 111 Q C -1.156 174.800 176.000 -0.074 0.000 1.089 111 Q CA -0.835 54.916 55.803 -0.086 0.000 0.824 111 Q CB 2.732 31.432 28.738 -0.063 0.000 1.367 111 Q HN 0.422 nan 8.270 nan 0.000 0.443 112 K N 1.591 121.956 120.400 -0.059 0.000 2.588 112 K HA 0.232 4.553 4.320 0.001 0.000 0.250 112 K C -1.398 175.182 176.600 -0.033 0.000 0.972 112 K CA -0.406 55.853 56.287 -0.047 0.000 0.821 112 K CB 1.875 34.344 32.500 -0.052 0.000 1.249 112 K HN 0.602 nan 8.250 nan 0.000 0.442 113 K N 2.463 122.846 120.400 -0.028 0.000 2.339 113 K HA 0.425 4.746 4.320 0.001 0.000 0.286 113 K C -0.281 176.309 176.600 -0.016 0.000 1.050 113 K CA -0.197 56.078 56.287 -0.020 0.000 0.956 113 K CB 0.805 33.294 32.500 -0.018 0.000 0.990 113 K HN 0.641 nan 8.250 nan 0.000 0.475 114 A N 5.534 128.347 122.820 -0.012 0.000 2.287 114 A HA 0.329 4.649 4.320 0.001 0.000 0.273 114 A C -1.807 175.775 177.584 -0.004 0.000 1.091 114 A CA -1.501 50.532 52.037 -0.007 0.000 0.817 114 A CB 0.103 19.100 19.000 -0.005 0.000 1.069 114 A HN 0.722 nan 8.150 nan 0.000 0.492 115 P HA -0.163 nan 4.420 nan 0.000 0.217 115 P C 0.169 177.471 177.300 0.004 0.000 1.148 115 P CA 1.805 64.907 63.100 0.003 0.000 0.828 115 P CB -0.020 31.684 31.700 0.008 0.000 0.783 116 D N -2.507 117.896 120.400 0.005 0.000 2.325 116 D HA 0.159 4.800 4.640 0.001 0.000 0.234 116 D C 1.396 177.697 176.300 0.002 0.000 1.122 116 D CA 0.362 54.365 54.000 0.005 0.000 0.850 116 D CB -0.953 39.852 40.800 0.009 0.000 0.921 116 D HN 0.184 nan 8.370 nan 0.000 0.513 117 G N 0.309 109.108 108.800 -0.001 0.000 2.234 117 G HA2 -0.398 3.563 3.960 0.001 0.000 0.260 117 G HA3 -0.398 3.563 3.960 0.001 0.000 0.260 117 G C 0.512 175.409 174.900 -0.005 0.000 0.987 117 G CA 0.028 45.126 45.100 -0.004 0.000 0.625 117 G HN 0.564 nan 8.290 nan 0.000 0.532 118 R N 0.582 121.079 120.500 -0.005 0.000 2.570 118 R HA 0.372 4.713 4.340 0.001 0.000 0.277 118 R C 0.455 176.749 176.300 -0.011 0.000 1.039 118 R CA -0.198 55.898 56.100 -0.007 0.000 1.065 118 R CB 0.125 30.422 30.300 -0.005 0.000 0.964 118 R HN 0.132 nan 8.270 nan 0.000 0.428 119 I N 5.638 126.200 120.570 -0.013 0.000 2.291 119 I HA 0.146 4.317 4.170 0.001 0.000 0.290 119 I C -0.239 175.866 176.117 -0.019 0.000 1.050 119 I CA -0.280 61.009 61.300 -0.018 0.000 1.245 119 I CB 0.985 38.973 38.000 -0.020 0.000 1.405 119 I HN 0.312 nan 8.210 nan 0.000 0.478 120 V N 6.461 126.362 119.914 -0.021 0.000 2.427 120 V HA 0.270 4.390 4.120 0.001 0.000 0.286 120 V C 0.502 176.579 176.094 -0.029 0.000 1.034 120 V CA -0.833 61.458 62.300 -0.016 0.000 0.893 120 V CB 1.955 33.775 31.823 -0.006 0.000 0.982 120 V HN 0.677 nan 8.190 nan 0.000 0.452 121 E N 4.436 124.622 120.200 -0.024 0.000 2.283 121 E HA 0.601 4.951 4.350 0.001 0.000 0.278 121 E C -1.318 175.239 176.600 -0.072 0.000 1.027 121 E CA -0.472 55.886 56.400 -0.069 0.000 0.843 121 E CB 1.013 30.675 29.700 -0.063 0.000 1.062 121 E HN 0.550 nan 8.360 nan 0.000 0.401 122 L N 0.728 121.819 121.223 -0.220 0.000 2.947 122 L HA 0.363 4.703 4.340 0.001 0.000 0.267 122 L C -1.248 175.272 176.870 -0.583 0.000 1.004 122 L CA -1.112 53.528 54.840 -0.333 0.000 0.937 122 L CB 0.294 42.338 42.059 -0.025 0.000 1.496 122 L HN 0.165 nan 8.230 nan 0.000 0.409 123 V N 1.099 120.498 119.914 -0.859 0.000 2.637 123 V HA 0.478 4.599 4.120 0.001 0.000 0.296 123 V C 0.236 176.026 176.094 -0.507 0.000 1.046 123 V CA -0.056 61.744 62.300 -0.834 0.000 1.066 123 V CB 0.760 32.009 31.823 -0.956 0.000 0.968 123 V HN 0.755 nan 8.190 nan 0.000 0.483 124 K N 3.093 123.233 120.400 -0.432 0.000 2.435 124 K HA 0.488 4.809 4.320 0.001 0.000 0.251 124 K C -0.721 175.734 176.600 -0.240 0.000 0.954 124 K CA -0.825 55.282 56.287 -0.300 0.000 0.820 124 K CB 2.598 34.983 32.500 -0.191 0.000 1.292 124 K HN 0.720 nan 8.250 nan 0.000 0.436 125 E N 2.285 122.392 120.200 -0.154 0.000 2.130 125 E HA 0.217 4.568 4.350 0.001 0.000 0.284 125 E C -1.221 175.417 176.600 0.064 0.000 1.018 125 E CA -0.564 55.890 56.400 0.089 0.000 0.817 125 E CB 0.926 30.757 29.700 0.220 0.000 1.078 125 E HN 0.205 nan 8.360 nan 0.000 0.396 126 V N 3.744 123.709 119.914 0.085 0.000 2.459 126 V HA 0.300 4.420 4.120 0.001 0.000 0.295 126 V C -0.095 176.020 176.094 0.036 0.000 1.029 126 V CA -0.670 61.653 62.300 0.038 0.000 0.874 126 V CB 1.688 33.526 31.823 0.027 0.000 0.985 126 V HN 0.655 nan 8.190 nan 0.000 0.438 127 S N 4.032 119.744 115.700 0.018 0.000 2.454 127 S HA 0.752 5.223 4.470 0.001 0.000 0.306 127 S C -0.739 173.865 174.600 0.008 0.000 1.100 127 S CA -0.667 57.539 58.200 0.011 0.000 1.087 127 S CB 0.978 64.180 63.200 0.002 0.000 1.019 127 S HN 0.629 nan 8.310 nan 0.000 0.480 128 K N 2.282 122.696 120.400 0.023 0.000 2.463 128 K HA 0.594 4.915 4.320 0.001 0.000 0.255 128 K C -1.295 175.349 176.600 0.074 0.000 0.942 128 K CA -0.386 55.931 56.287 0.050 0.000 0.814 128 K CB 1.888 34.434 32.500 0.077 0.000 1.122 128 K HN 0.691 nan 8.250 nan 0.000 0.425 129 S N 1.568 117.301 115.700 0.054 0.000 2.546 129 S HA 0.801 5.272 4.470 0.001 0.000 0.274 129 S C -1.318 173.339 174.600 0.095 0.000 1.121 129 S CA -0.969 57.250 58.200 0.031 0.000 0.887 129 S CB 0.920 64.061 63.200 -0.099 0.000 1.094 129 S HN 0.520 nan 8.310 nan 0.000 0.474 130 Y N -2.319 118.050 120.300 0.115 0.000 2.597 130 Y HA 0.806 5.357 4.550 0.001 0.000 0.340 130 Y C -3.522 172.561 175.900 0.305 0.000 1.097 130 Y CA -2.843 55.374 58.100 0.195 0.000 1.037 130 Y CB 0.209 38.727 38.460 0.097 0.000 1.305 130 Y HN 0.436 nan 8.280 nan 0.000 0.463 131 P HA 0.038 nan 4.420 nan 0.000 0.261 131 P C 0.809 177.885 177.300 -0.373 0.000 1.165 131 P CA 0.693 63.732 63.100 -0.100 0.000 0.759 131 P CB 0.633 32.320 31.700 -0.021 0.000 0.772 132 I N 2.045 122.222 120.570 -0.654 0.000 2.493 132 I HA -0.204 3.967 4.170 0.001 0.000 0.254 132 I C 1.687 177.509 176.117 -0.492 0.000 1.160 132 I CA 1.566 62.249 61.300 -1.028 0.000 1.445 132 I CB -0.545 36.977 38.000 -0.798 0.000 1.086 132 I HN 0.370 nan 8.210 nan 0.000 0.433 133 S N -0.166 115.365 115.700 -0.282 0.000 2.803 133 S HA 0.002 4.473 4.470 0.001 0.000 0.226 133 S C 1.020 175.586 174.600 -0.057 0.000 0.962 133 S CA 0.302 58.419 58.200 -0.137 0.000 0.968 133 S CB -0.437 62.694 63.200 -0.115 0.000 0.786 133 S HN 0.519 nan 8.310 nan 0.000 0.527 134 E N 0.745 120.932 120.200 -0.020 0.000 2.630 134 E HA 0.386 4.737 4.350 0.001 0.000 0.218 134 E C 0.572 177.260 176.600 0.148 0.000 0.977 134 E CA -0.138 56.313 56.400 0.086 0.000 1.038 134 E CB 0.842 30.645 29.700 0.173 0.000 1.051 134 E HN 0.632 nan 8.360 nan 0.000 0.487 135 G N 2.825 111.711 108.800 0.144 0.000 2.716 135 G HA2 -0.169 3.792 3.960 0.001 0.000 0.686 135 G HA3 -0.169 3.792 3.960 0.001 0.000 0.686 135 G C -2.153 173.011 174.900 0.441 0.000 1.337 135 G CA -0.602 44.634 45.100 0.226 0.000 0.829 135 G HN -0.041 nan 8.290 nan 0.000 0.599 136 P HA 0.012 nan 4.420 nan 0.000 0.242 136 P C 1.212 178.713 177.300 0.335 0.000 1.197 136 P CA 0.983 64.374 63.100 0.485 0.000 0.765 136 P CB 0.211 32.055 31.700 0.240 0.000 0.936 137 E N 1.146 121.485 120.200 0.231 0.000 2.094 137 E HA -0.263 4.088 4.350 0.001 0.000 0.232 137 E C 2.079 178.733 176.600 0.089 0.000 1.055 137 E CA 1.879 58.345 56.400 0.110 0.000 0.923 137 E CB -0.479 29.245 29.700 0.039 0.000 0.815 137 E HN 0.201 nan 8.360 nan 0.000 0.502 138 R N 0.384 120.885 120.500 0.002 0.000 2.096 138 R HA -0.065 4.275 4.340 0.001 0.000 0.235 138 R C 2.265 178.657 176.300 0.153 0.000 1.127 138 R CA 1.242 57.327 56.100 -0.024 0.000 0.968 138 R CB -0.679 29.464 30.300 -0.262 0.000 0.861 138 R HN 0.287 nan 8.270 nan 0.000 0.440 139 A N 1.610 124.679 122.820 0.414 0.000 1.917 139 A HA -0.232 4.088 4.320 0.001 0.000 0.219 139 A C 1.627 179.313 177.584 0.170 0.000 1.182 139 A CA 1.999 54.271 52.037 0.393 0.000 0.633 139 A CB -0.550 18.699 19.000 0.415 0.000 0.819 139 A HN 0.332 nan 8.150 nan 0.000 0.448 140 N N -0.756 118.025 118.700 0.134 0.000 2.409 140 N HA -0.092 4.648 4.740 0.001 0.000 0.179 140 N C 1.648 177.197 175.510 0.066 0.000 1.032 140 N CA 0.957 54.049 53.050 0.070 0.000 0.898 140 N CB -0.226 38.292 38.487 0.053 0.000 0.971 140 N HN 0.644 nan 8.380 nan 0.000 0.441 141 E N 1.116 121.360 120.200 0.073 0.000 2.112 141 E HA -0.062 4.289 4.350 0.001 0.000 0.190 141 E C 1.708 178.349 176.600 0.068 0.000 0.979 141 E CA 0.377 56.810 56.400 0.056 0.000 0.814 141 E CB 0.179 29.903 29.700 0.039 0.000 0.762 141 E HN 0.079 nan 8.360 nan 0.000 0.460 142 L N 0.870 122.143 121.223 0.084 0.000 1.994 142 L HA -0.193 4.147 4.340 0.001 0.000 0.208 142 L C 2.830 179.769 176.870 0.115 0.000 1.071 142 L CA 1.839 56.737 54.840 0.097 0.000 0.745 142 L CB -1.460 40.660 42.059 0.101 0.000 0.892 142 L HN 0.158 nan 8.230 nan 0.000 0.431 143 V N -2.232 117.735 119.914 0.089 0.000 2.407 143 V HA -0.229 3.892 4.120 0.001 0.000 0.248 143 V C 2.420 178.587 176.094 0.121 0.000 1.055 143 V CA 1.819 64.175 62.300 0.094 0.000 1.049 143 V CB -0.827 31.022 31.823 0.043 0.000 0.662 143 V HN 0.492 nan 8.190 nan 0.000 0.455 144 E N 1.784 122.035 120.200 0.084 0.000 2.051 144 E HA -0.206 4.144 4.350 0.001 0.000 0.192 144 E C 2.399 179.041 176.600 0.069 0.000 0.991 144 E CA 2.102 58.541 56.400 0.064 0.000 0.799 144 E CB -0.843 28.884 29.700 0.045 0.000 0.748 144 E HN 0.684 nan 8.360 nan 0.000 0.449 145 S N -1.469 114.280 115.700 0.082 0.000 2.368 145 S HA -0.196 4.274 4.470 0.001 0.000 0.225 145 S C 2.019 176.672 174.600 0.088 0.000 1.030 145 S CA 1.243 59.486 58.200 0.073 0.000 0.999 145 S CB -0.680 62.568 63.200 0.079 0.000 0.844 145 S HN 0.538 nan 8.310 nan 0.000 0.459 146 Y N 1.938 122.251 120.300 0.020 0.000 2.163 146 Y HA 0.154 4.705 4.550 0.002 0.000 0.288 146 Y C 1.560 177.461 175.900 0.002 0.000 1.136 146 Y CA 1.352 59.466 58.100 0.024 0.000 1.147 146 Y CB -0.066 38.415 38.460 0.036 0.000 0.987 146 Y HN 0.163 nan 8.280 nan 0.000 0.509 147 R N 1.761 122.340 120.500 0.131 0.000 4.860 147 R HA 0.062 4.403 4.340 0.001 0.000 0.191 147 R C 0.212 176.495 176.300 -0.028 0.000 1.936 147 R CA 0.806 56.930 56.100 0.040 0.000 1.609 147 R CB -0.562 29.788 30.300 0.083 0.000 1.392 147 R HN 0.510 nan 8.270 nan 0.000 0.844 148 K N -3.491 116.855 120.400 -0.089 0.000 1.656 148 K HA 0.007 4.328 4.320 0.001 0.000 0.113 148 K C 0.528 177.069 176.600 -0.099 0.000 2.123 148 K CA 0.370 56.611 56.287 -0.077 0.000 0.953 148 K CB -0.703 31.775 32.500 -0.037 0.000 2.266 148 K HN 0.103 nan 8.250 nan 0.000 0.343 149 A N 1.133 123.865 122.820 -0.146 0.000 2.238 149 A HA 0.253 4.573 4.320 0.001 0.000 0.208 149 A C 0.659 178.148 177.584 -0.159 0.000 1.177 149 A CA 0.993 52.948 52.037 -0.136 0.000 0.804 149 A CB 0.119 19.029 19.000 -0.149 0.000 0.823 149 A HN 0.377 nan 8.150 nan 0.000 0.482 150 S N -0.721 114.861 115.700 -0.196 0.000 2.556 150 S HA 0.329 4.799 4.470 0.001 0.000 0.271 150 S C 0.244 174.736 174.600 -0.179 0.000 1.135 150 S CA -0.212 57.867 58.200 -0.201 0.000 0.858 150 S CB 0.830 63.850 63.200 -0.301 0.000 1.114 150 S HN 0.422 nan 8.310 nan 0.000 0.468 151 N N 2.289 120.892 118.700 -0.162 0.000 2.398 151 N HA 0.071 4.812 4.740 0.001 0.000 0.188 151 N C -0.071 175.335 175.510 -0.173 0.000 1.122 151 N CA -0.105 52.863 53.050 -0.136 0.000 0.866 151 N CB -0.248 38.178 38.487 -0.103 0.000 0.970 151 N HN 0.744 nan 8.380 nan 0.000 0.462 152 K N -2.235 118.009 120.400 -0.260 0.000 2.482 152 K HA 0.704 5.025 4.320 0.001 0.000 0.257 152 K C -0.421 175.963 176.600 -0.360 0.000 0.969 152 K CA -0.884 55.196 56.287 -0.345 0.000 0.842 152 K CB 1.539 33.689 32.500 -0.584 0.000 1.359 152 K HN -0.191 nan 8.250 nan 0.000 0.441 153 A N 0.716 123.390 122.820 -0.244 0.000 2.259 153 A HA 0.164 4.485 4.320 0.001 0.000 0.208 153 A C -0.537 177.042 177.584 -0.008 0.000 1.201 153 A CA 0.402 52.390 52.037 -0.082 0.000 0.824 153 A CB -0.847 18.198 19.000 0.074 0.000 0.838 153 A HN 0.650 nan 8.150 nan 0.000 0.485 154 Y N -5.500 114.715 120.300 -0.142 0.000 2.625 154 Y HA 0.732 5.282 4.550 0.001 0.000 0.338 154 Y C -1.106 174.669 175.900 -0.208 0.000 1.123 154 Y CA -2.756 55.277 58.100 -0.111 0.000 1.046 154 Y CB 0.424 38.944 38.460 0.100 0.000 1.299 154 Y HN -0.109 nan 8.280 nan 0.000 0.464 155 F N 1.332 121.467 119.950 0.309 0.000 2.408 155 F HA 0.467 4.994 4.527 0.001 0.000 0.344 155 F C 0.076 176.124 175.800 0.414 0.000 1.112 155 F CA -0.551 57.583 58.000 0.223 0.000 1.096 155 F CB 1.752 40.822 39.000 0.116 0.000 1.129 155 F HN 0.600 nan 8.300 nan 0.000 0.486 156 E N 4.809 125.305 120.200 0.494 0.000 2.114 156 E HA 0.469 4.819 4.350 0.001 0.000 0.266 156 E C -1.152 175.706 176.600 0.430 0.000 0.896 156 E CA -0.426 56.216 56.400 0.404 0.000 0.750 156 E CB 0.824 30.698 29.700 0.290 0.000 1.121 156 E HN 0.584 nan 8.360 nan 0.000 0.413 157 W N 2.896 124.216 121.300 0.035 0.000 2.871 157 W HA 0.656 5.317 4.660 0.000 0.000 0.416 157 W C -1.638 174.839 176.519 -0.070 0.000 1.108 157 W CA -0.230 57.105 57.345 -0.017 0.000 1.179 157 W CB 0.482 29.931 29.460 -0.018 0.000 1.479 157 W HN 0.441 nan 8.180 nan 0.000 0.598 158 T N 0.534 114.845 114.554 -0.406 0.000 2.896 158 T HA 0.767 5.118 4.350 0.001 0.000 0.297 158 T C -1.506 172.917 174.700 -0.461 0.000 1.108 158 T CA -0.722 61.040 62.100 -0.563 0.000 1.004 158 T CB 2.008 70.646 68.868 -0.383 0.000 1.159 158 T HN 1.179 nan 8.240 nan 0.000 0.499 159 I N 0.394 120.720 120.570 -0.406 0.000 2.743 159 I HA 0.362 4.533 4.170 0.001 0.000 0.292 159 I C -0.825 175.178 176.117 -0.190 0.000 1.343 159 I CA -0.722 60.465 61.300 -0.189 0.000 1.038 159 I CB 2.153 40.089 38.000 -0.107 0.000 1.311 159 I HN 0.850 nan 8.210 nan 0.000 0.426 160 E N 4.777 124.891 120.200 -0.144 0.000 2.413 160 E HA 0.153 4.503 4.350 0.001 0.000 0.263 160 E C 0.984 177.465 176.600 -0.198 0.000 1.015 160 E CA 0.582 56.885 56.400 -0.162 0.000 0.916 160 E CB 1.183 30.807 29.700 -0.127 0.000 0.947 160 E HN 0.705 nan 8.360 nan 0.000 0.440 161 A N 4.585 127.250 122.820 -0.258 0.000 1.903 161 A HA -0.307 4.014 4.320 0.001 0.000 0.219 161 A C 1.970 179.162 177.584 -0.654 0.000 1.191 161 A CA 2.239 54.005 52.037 -0.451 0.000 0.638 161 A CB -0.621 18.023 19.000 -0.593 0.000 0.823 161 A HN 0.815 nan 8.150 nan 0.000 0.451 162 R N -0.997 119.124 120.500 -0.633 0.000 2.249 162 R HA -0.104 4.237 4.340 0.001 0.000 0.230 162 R C 0.374 176.585 176.300 -0.149 0.000 1.121 162 R CA 1.687 57.569 56.100 -0.362 0.000 0.997 162 R CB -0.459 29.781 30.300 -0.100 0.000 0.867 162 R HN 0.360 nan 8.270 nan 0.000 0.465 163 D N 0.350 120.668 120.400 -0.137 0.000 2.360 163 D HA -0.001 4.640 4.640 0.001 0.000 0.210 163 D C 1.593 177.874 176.300 -0.033 0.000 1.047 163 D CA 0.028 53.994 54.000 -0.057 0.000 0.854 163 D CB 0.210 40.989 40.800 -0.035 0.000 0.936 163 D HN 0.125 nan 8.370 nan 0.000 0.514 164 L N 1.721 122.910 121.223 -0.056 0.000 2.081 164 L HA -0.211 4.130 4.340 0.001 0.000 0.212 164 L C 2.133 179.007 176.870 0.007 0.000 1.080 164 L CA 1.701 56.537 54.840 -0.007 0.000 0.754 164 L CB -0.744 41.317 42.059 0.004 0.000 0.893 164 L HN -0.022 nan 8.230 nan 0.000 0.433 165 S N -1.607 114.096 115.700 0.005 0.000 2.500 165 S HA -0.107 4.363 4.470 0.001 0.000 0.239 165 S C 1.800 176.403 174.600 0.005 0.000 0.989 165 S CA 0.723 58.931 58.200 0.014 0.000 0.951 165 S CB -0.622 62.598 63.200 0.034 0.000 0.759 165 S HN 0.363 nan 8.310 nan 0.000 0.523 166 L N 0.684 121.909 121.223 0.002 0.000 2.313 166 L HA 0.316 4.657 4.340 0.001 0.000 0.214 166 L C 1.088 177.950 176.870 -0.014 0.000 1.119 166 L CA 0.595 55.432 54.840 -0.006 0.000 0.809 166 L CB -1.372 40.684 42.059 -0.005 0.000 0.933 166 L HN 0.394 nan 8.230 nan 0.000 0.449 167 L N 0.085 121.306 121.223 -0.002 0.000 2.485 167 L HA 0.117 4.458 4.340 0.001 0.000 0.275 167 L C 1.157 178.006 176.870 -0.035 0.000 1.207 167 L CA -0.123 54.708 54.840 -0.016 0.000 0.855 167 L CB 0.258 42.329 42.059 0.021 0.000 1.114 167 L HN 0.113 nan 8.230 nan 0.000 0.485 168 G N 0.679 109.441 108.800 -0.064 0.000 2.594 168 G HA2 0.103 4.064 3.960 0.001 0.000 0.243 168 G HA3 0.103 4.064 3.960 0.001 0.000 0.243 168 G C 0.946 175.823 174.900 -0.039 0.000 1.229 168 G CA 0.136 45.197 45.100 -0.065 0.000 0.843 168 G HN 0.756 nan 8.290 nan 0.000 0.578 169 S N 0.290 115.963 115.700 -0.046 0.000 2.378 169 S HA -0.262 4.208 4.470 0.001 0.000 0.229 169 S C 1.891 176.558 174.600 0.112 0.000 1.052 169 S CA 2.414 60.612 58.200 -0.002 0.000 1.084 169 S CB -0.653 62.520 63.200 -0.046 0.000 0.950 169 S HN 0.713 nan 8.310 nan 0.000 0.440 170 H N -0.694 118.405 119.070 0.049 0.000 2.293 170 H HA -0.050 4.507 4.556 0.001 0.000 0.300 170 H C 2.296 177.717 175.328 0.155 0.000 1.082 170 H CA 1.455 57.587 56.048 0.140 0.000 1.308 170 H CB -0.193 29.715 29.762 0.242 0.000 1.375 170 H HN 0.276 nan 8.280 nan 0.000 0.495 171 V N 0.874 120.830 119.914 0.069 0.000 2.295 171 V HA -0.270 3.850 4.120 0.001 0.000 0.246 171 V C 2.495 178.621 176.094 0.053 0.000 1.049 171 V CA 1.970 64.159 62.300 -0.184 0.000 1.024 171 V CB -0.439 31.117 31.823 -0.445 0.000 0.648 171 V HN 0.281 nan 8.190 nan 0.000 0.447 172 R N 1.092 121.620 120.500 0.046 0.000 2.096 172 R HA -0.195 4.146 4.340 0.001 0.000 0.240 172 R C 2.179 178.512 176.300 0.056 0.000 1.139 172 R CA 1.944 58.071 56.100 0.045 0.000 0.952 172 R CB -0.544 29.759 30.300 0.004 0.000 0.854 172 R HN 0.476 nan 8.270 nan 0.000 0.436 173 K N -0.640 119.806 120.400 0.077 0.000 2.148 173 K HA 0.005 4.325 4.320 0.001 0.000 0.204 173 K C 1.711 178.386 176.600 0.125 0.000 1.050 173 K CA 1.247 57.562 56.287 0.047 0.000 0.942 173 K CB -0.030 32.486 32.500 0.026 0.000 0.724 173 K HN 0.295 nan 8.250 nan 0.000 0.446 174 A N 1.121 124.092 122.820 0.253 0.000 2.251 174 A HA 0.043 4.364 4.320 0.001 0.000 0.209 174 A C 0.475 178.411 177.584 0.587 0.000 1.187 174 A CA 0.241 52.529 52.037 0.417 0.000 0.823 174 A CB 0.038 19.330 19.000 0.488 0.000 0.846 174 A HN 0.053 nan 8.150 nan 0.000 0.486 175 T N 1.006 115.821 114.554 0.434 0.000 2.806 175 T HA 0.530 4.881 4.350 0.001 0.000 0.290 175 T C -0.591 174.322 174.700 0.356 0.000 0.966 175 T CA 0.047 62.356 62.100 0.348 0.000 1.060 175 T CB 0.315 69.325 68.868 0.236 0.000 0.927 175 T HN 0.421 nan 8.240 nan 0.000 0.485 176 Y N 0.305 120.660 120.300 0.092 0.000 2.638 176 Y HA 0.733 5.284 4.550 0.001 0.000 0.339 176 Y C -0.273 175.494 175.900 -0.222 0.000 1.084 176 Y CA -1.504 56.550 58.100 -0.076 0.000 1.068 176 Y CB 1.038 39.169 38.460 -0.549 0.000 1.294 176 Y HN 0.436 nan 8.280 nan 0.000 0.480 177 Q N 0.379 119.885 119.800 -0.489 0.000 2.207 177 Q HA 0.736 5.076 4.340 0.001 0.000 0.237 177 Q C -0.828 174.891 176.000 -0.468 0.000 0.998 177 Q CA -0.877 54.511 55.803 -0.691 0.000 0.951 177 Q CB 2.162 30.303 28.738 -0.995 0.000 1.213 177 Q HN 0.918 nan 8.270 nan 0.000 0.499 178 T N -2.036 112.456 114.554 -0.104 0.000 2.864 178 T HA 0.632 4.982 4.350 0.001 0.000 0.299 178 T C -1.449 173.461 174.700 0.351 0.000 1.166 178 T CA -0.798 61.388 62.100 0.143 0.000 1.007 178 T CB 0.960 69.817 68.868 -0.017 0.000 1.219 178 T HN 0.570 nan 8.240 nan 0.000 0.506 179 Y N -0.267 120.171 120.300 0.229 0.000 2.477 179 Y HA 0.886 5.437 4.550 0.001 0.000 0.347 179 Y C -0.526 175.412 175.900 0.064 0.000 0.981 179 Y CA -1.715 56.453 58.100 0.113 0.000 1.033 179 Y CB 1.114 39.604 38.460 0.050 0.000 1.245 179 Y HN 1.019 nan 8.280 nan 0.000 0.455 180 A N 4.653 127.581 122.820 0.179 0.000 2.306 180 A HA 0.812 5.133 4.320 0.001 0.000 0.330 180 A C -2.667 175.017 177.584 0.167 0.000 1.146 180 A CA -2.152 49.944 52.037 0.099 0.000 0.827 180 A CB 0.563 19.603 19.000 0.067 0.000 1.178 180 A HN 0.654 nan 8.150 nan 0.000 0.490 181 P HA 0.257 nan 4.420 nan 0.000 0.274 181 P C -0.735 176.628 177.300 0.105 0.000 1.246 181 P CA -0.100 63.080 63.100 0.134 0.000 0.795 181 P CB 0.699 32.465 31.700 0.109 0.000 1.006 182 I N 2.210 122.836 120.570 0.093 0.000 2.269 182 I HA 0.099 4.269 4.170 0.001 0.000 0.293 182 I C 1.690 177.866 176.117 0.099 0.000 1.106 182 I CA -0.286 61.071 61.300 0.095 0.000 1.248 182 I CB 0.202 38.253 38.000 0.085 0.000 1.444 182 I HN 0.213 nan 8.210 nan 0.000 0.497 183 L N 5.916 127.202 121.223 0.105 0.000 2.313 183 L HA -0.057 4.284 4.340 0.001 0.000 0.214 183 L C 0.904 177.839 176.870 0.109 0.000 1.119 183 L CA 0.370 55.262 54.840 0.086 0.000 0.809 183 L CB -0.336 41.767 42.059 0.072 0.000 0.933 183 L HN 0.490 nan 8.230 nan 0.000 0.449 184 Y N 2.525 122.837 120.300 0.021 0.000 2.610 184 Y HA 0.031 4.581 4.550 0.001 0.000 0.332 184 Y C 0.070 175.986 175.900 0.026 0.000 1.201 184 Y CA -0.232 57.882 58.100 0.023 0.000 1.465 184 Y CB 0.308 38.784 38.460 0.028 0.000 1.283 184 Y HN 0.073 nan 8.280 nan 0.000 0.563 185 E N 4.966 124.808 120.200 -0.597 0.000 2.246 185 E HA 0.272 4.623 4.350 0.001 0.000 0.266 185 E C -1.222 175.050 176.600 -0.547 0.000 0.880 185 E CA -1.094 55.056 56.400 -0.417 0.000 0.762 185 E CB 1.178 30.757 29.700 -0.201 0.000 1.180 185 E HN 0.590 nan 8.360 nan 0.000 0.416 186 N N 2.113 120.653 118.700 -0.267 0.000 2.487 186 N HA 0.115 4.856 4.740 0.001 0.000 0.292 186 N C -0.468 175.097 175.510 0.092 0.000 1.108 186 N CA -0.266 52.745 53.050 -0.066 0.000 0.956 186 N CB 1.147 39.724 38.487 0.149 0.000 1.176 186 N HN 0.537 nan 8.380 nan 0.000 0.484 187 D N -0.120 120.362 120.400 0.137 0.000 2.460 187 D HA -0.051 4.589 4.640 0.001 0.000 0.229 187 D C 1.104 177.632 176.300 0.380 0.000 1.170 187 D CA -0.166 53.981 54.000 0.245 0.000 0.827 187 D CB 0.075 40.974 40.800 0.165 0.000 0.973 187 D HN 0.539 nan 8.370 nan 0.000 0.496 188 H N 0.972 120.203 119.070 0.268 0.000 2.319 188 H HA -0.213 4.343 4.556 0.001 0.000 0.297 188 H C 1.253 176.731 175.328 0.251 0.000 1.097 188 H CA 1.244 57.421 56.048 0.215 0.000 1.285 188 H CB -0.356 29.508 29.762 0.170 0.000 1.368 188 H HN 0.242 nan 8.280 nan 0.000 0.495 189 F N 0.379 120.635 119.950 0.509 0.000 2.084 189 F HA -0.163 4.365 4.527 0.001 0.000 0.296 189 F C 2.610 178.615 175.800 0.341 0.000 1.111 189 F CA 1.706 59.961 58.000 0.424 0.000 1.224 189 F CB -1.049 38.229 39.000 0.463 0.000 0.991 189 F HN 0.153 nan 8.300 nan 0.000 0.471 190 F N 1.439 121.696 119.950 0.511 0.000 2.065 190 F HA -0.285 4.243 4.527 0.002 0.000 0.298 190 F C 2.206 178.121 175.800 0.191 0.000 1.112 190 F CA 2.283 60.480 58.000 0.328 0.000 1.212 190 F CB -0.850 38.288 39.000 0.231 0.000 0.975 190 F HN -0.029 nan 8.300 nan 0.000 0.476 191 D N -0.324 120.194 120.400 0.195 0.000 2.103 191 D HA -0.301 4.340 4.640 0.001 0.000 0.190 191 D C 2.027 178.265 176.300 -0.104 0.000 0.997 191 D CA 2.027 56.017 54.000 -0.018 0.000 0.833 191 D CB -1.193 39.657 40.800 0.083 0.000 0.961 191 D HN 0.510 nan 8.370 nan 0.000 0.447 192 Y N 1.164 121.361 120.300 -0.172 0.000 2.283 192 Y HA -0.176 4.375 4.550 0.001 0.000 0.285 192 Y C 0.978 176.746 175.900 -0.220 0.000 1.176 192 Y CA 0.773 58.753 58.100 -0.200 0.000 1.229 192 Y CB -0.354 37.987 38.460 -0.198 0.000 0.975 192 Y HN -0.101 nan 8.280 nan 0.000 0.537 193 M N 2.995 122.582 119.600 -0.022 0.000 3.324 193 M HA -0.007 4.473 4.480 0.001 0.000 0.233 193 M C -0.708 175.489 176.300 -0.172 0.000 1.662 193 M CA 1.161 56.410 55.300 -0.086 0.000 1.709 193 M CB -1.426 31.092 32.600 -0.136 0.000 1.349 193 M HN 0.414 nan 8.290 nan 0.000 0.514 207 V N 1.334 121.281 119.914 0.055 0.000 2.332 207 V HA -0.228 3.892 4.120 0.001 0.000 0.248 207 V C 2.147 178.413 176.094 0.287 0.000 1.055 207 V CA 2.217 64.524 62.300 0.011 0.000 1.038 207 V CB -0.682 31.024 31.823 -0.196 0.000 0.651 207 V HN 0.586 nan 8.190 nan 0.000 0.450 208 L N 0.968 122.369 121.223 0.298 0.000 2.056 208 L HA 0.044 4.384 4.340 0.001 0.000 0.207 208 L C 2.471 179.570 176.870 0.383 0.000 1.078 208 L CA 2.155 57.203 54.840 0.346 0.000 0.749 208 L CB -1.008 41.287 42.059 0.393 0.000 0.901 208 L HN 0.196 nan 8.230 nan 0.000 0.433 209 A N -1.243 121.815 122.820 0.397 0.000 1.902 209 A HA -0.295 4.026 4.320 0.001 0.000 0.217 209 A C 2.302 180.043 177.584 0.262 0.000 1.181 209 A CA 1.909 54.126 52.037 0.299 0.000 0.623 209 A CB -1.223 17.803 19.000 0.044 0.000 0.818 209 A HN 0.631 nan 8.150 nan 0.000 0.443 210 Y N 0.491 120.887 120.300 0.160 0.000 2.070 210 Y HA -0.210 4.341 4.550 0.001 0.000 0.280 210 Y C 2.059 177.944 175.900 -0.025 0.000 1.148 210 Y CA 2.075 60.217 58.100 0.069 0.000 1.125 210 Y CB -0.406 38.171 38.460 0.194 0.000 0.975 210 Y HN 0.213 nan 8.280 nan 0.000 0.492 211 L N -0.299 121.062 121.223 0.229 0.000 2.043 211 L HA -0.296 4.044 4.340 0.001 0.000 0.212 211 L C 2.502 179.340 176.870 -0.053 0.000 1.075 211 L CA 1.449 56.337 54.840 0.080 0.000 0.752 211 L CB -0.730 41.498 42.059 0.283 0.000 0.891 211 L HN 0.355 nan 8.230 nan 0.000 0.432 212 L N -0.614 120.625 121.223 0.028 0.000 2.079 212 L HA -0.162 4.179 4.340 0.001 0.000 0.210 212 L C 2.673 179.485 176.870 -0.098 0.000 1.081 212 L CA 1.336 56.201 54.840 0.042 0.000 0.752 212 L CB -1.150 40.821 42.059 -0.146 0.000 0.896 212 L HN 0.339 nan 8.230 nan 0.000 0.433 213 G N 0.173 108.695 108.800 -0.465 0.000 2.418 213 G HA2 -0.214 3.746 3.960 0.001 0.000 0.217 213 G HA3 -0.214 3.746 3.960 0.001 0.000 0.217 213 G C 1.616 176.123 174.900 -0.654 0.000 1.158 213 G CA 0.620 45.139 45.100 -0.968 0.000 0.771 213 G HN 0.222 nan 8.290 nan 0.000 0.545 214 L N -0.893 119.919 121.223 -0.686 0.000 2.005 214 L HA -0.039 4.301 4.340 0.001 0.000 0.207 214 L C 2.663 179.227 176.870 -0.509 0.000 1.072 214 L CA 1.334 55.724 54.840 -0.751 0.000 0.744 214 L CB -0.593 40.718 42.059 -1.247 0.000 0.895 214 L HN 0.515 nan 8.230 nan 0.000 0.433 215 W N 1.169 122.144 121.300 -0.542 0.000 2.305 215 W HA -0.280 4.381 4.660 0.001 0.000 0.308 215 W C 1.608 178.121 176.519 -0.011 0.000 1.226 215 W CA 1.317 58.615 57.345 -0.079 0.000 1.253 215 W CB 0.089 29.572 29.460 0.037 0.000 1.146 215 W HN 0.104 nan 8.180 nan 0.000 0.507 216 I N 1.101 121.445 120.570 -0.376 0.000 3.801 216 I HA 0.250 4.421 4.170 0.001 0.000 0.338 216 I C 1.073 177.047 176.117 -0.237 0.000 1.513 216 I CA 0.515 61.573 61.300 -0.402 0.000 1.197 216 I CB -0.676 37.290 38.000 -0.056 0.000 1.300 216 I HN 0.060 nan 8.210 nan 0.000 0.433 217 G N 0.071 108.719 108.800 -0.254 0.000 3.102 217 G HA2 0.037 3.998 3.960 0.001 0.000 0.204 217 G HA3 0.037 3.998 3.960 0.001 0.000 0.204 217 G C 0.309 175.121 174.900 -0.146 0.000 1.155 217 G CA 0.240 45.220 45.100 -0.199 0.000 0.931 217 G HN 0.391 nan 8.290 nan 0.000 0.691 218 D N -0.726 119.602 120.400 -0.120 0.000 2.715 218 D HA 0.124 4.765 4.640 0.001 0.000 0.418 218 D C 1.113 177.442 176.300 0.048 0.000 1.290 218 D CA 0.544 54.520 54.000 -0.039 0.000 1.005 218 D CB -0.240 40.547 40.800 -0.023 0.000 1.631 218 D HN 0.289 nan 8.370 nan 0.000 0.375 219 G N 0.526 109.351 108.800 0.042 0.000 2.563 219 G HA2 0.505 4.466 3.960 0.001 0.000 0.283 219 G HA3 0.505 4.466 3.960 0.001 0.000 0.283 219 G C 0.921 175.891 174.900 0.116 0.000 1.309 219 G CA -0.434 44.818 45.100 0.253 0.000 1.022 219 G HN 0.081 nan 8.290 nan 0.000 0.501 220 L N -1.450 120.020 121.223 0.412 0.000 2.563 220 L HA 0.277 4.618 4.340 0.001 0.000 0.150 220 L C 1.798 178.806 176.870 0.231 0.000 1.484 220 L CA 0.370 55.390 54.840 0.300 0.000 3.029 220 L CB -0.321 41.937 42.059 0.332 0.000 2.995 220 L HN 0.597 nan 8.230 nan 0.000 0.944 221 S N -1.843 114.143 115.700 0.478 0.000 3.324 221 S HA -0.044 4.426 4.470 0.001 0.000 0.229 221 S C 0.872 175.728 174.600 0.426 0.000 1.043 221 S CA 0.157 58.603 58.200 0.411 0.000 1.107 221 S CB -0.068 63.224 63.200 0.153 0.000 1.057 221 S HN 0.700 nan 8.310 nan 0.000 0.418 222 D N 2.715 123.272 120.400 0.262 0.000 2.355 222 D HA 0.041 4.682 4.640 0.001 0.000 0.218 222 D C 0.592 176.949 176.300 0.095 0.000 1.004 222 D CA 0.201 54.294 54.000 0.156 0.000 0.880 222 D CB 0.004 40.866 40.800 0.104 0.000 0.911 222 D HN 0.580 nan 8.370 nan 0.000 0.528 223 R N -1.676 118.868 120.500 0.074 0.000 2.680 223 R HA 0.690 5.031 4.340 0.001 0.000 0.269 223 R C -0.992 175.071 176.300 -0.394 0.000 1.026 223 R CA -0.988 55.052 56.100 -0.100 0.000 0.889 223 R CB 0.987 31.255 30.300 -0.052 0.000 1.241 223 R HN -0.158 nan 8.270 nan 0.000 0.463 224 A N 1.387 123.917 122.820 -0.484 0.000 3.004 224 A HA 0.217 4.537 4.320 0.001 0.000 0.254 224 A C -0.518 176.731 177.584 -0.560 0.000 1.857 224 A CA 0.276 51.886 52.037 -0.711 0.000 1.460 224 A CB -0.809 17.908 19.000 -0.472 0.000 0.963 224 A HN 0.553 nan 8.150 nan 0.000 0.624 225 T N 1.208 115.505 114.554 -0.428 0.000 2.881 225 T HA 0.645 4.995 4.350 0.001 0.000 0.290 225 T C -0.708 174.036 174.700 0.073 0.000 1.000 225 T CA -0.269 61.645 62.100 -0.309 0.000 0.978 225 T CB 0.992 69.731 68.868 -0.215 0.000 0.997 225 T HN 0.531 nan 8.240 nan 0.000 0.443 226 F N -0.384 119.622 119.950 0.094 0.000 2.675 226 F HA 0.884 5.411 4.527 0.001 0.000 0.324 226 F C -0.070 175.754 175.800 0.040 0.000 1.106 226 F CA -1.569 56.528 58.000 0.161 0.000 0.970 226 F CB 0.917 40.058 39.000 0.235 0.000 1.385 226 F HN 0.432 nan 8.300 nan 0.000 0.489 227 S N 0.446 116.382 115.700 0.394 0.000 2.585 227 S HA 0.832 5.302 4.470 0.001 0.000 0.277 227 S C -1.228 173.542 174.600 0.283 0.000 1.241 227 S CA -0.316 58.026 58.200 0.236 0.000 1.041 227 S CB 1.032 64.310 63.200 0.130 0.000 0.987 227 S HN 0.698 nan 8.310 nan 0.000 0.512 228 V N 3.451 123.491 119.914 0.210 0.000 2.851 228 V HA 0.298 4.419 4.120 0.001 0.000 0.307 228 V C -0.878 175.302 176.094 0.143 0.000 1.129 228 V CA -1.039 61.381 62.300 0.199 0.000 0.932 228 V CB 2.052 34.053 31.823 0.297 0.000 1.024 228 V HN 0.969 nan 8.190 nan 0.000 0.426 229 D N 2.403 122.865 120.400 0.102 0.000 2.368 229 D HA 0.066 4.706 4.640 0.001 0.000 0.268 229 D C 1.342 177.693 176.300 0.084 0.000 1.298 229 D CA 0.654 54.699 54.000 0.075 0.000 0.938 229 D CB 1.224 42.055 40.800 0.052 0.000 1.101 229 D HN 0.521 nan 8.370 nan 0.000 0.509 230 S N 4.011 119.759 115.700 0.080 0.000 2.402 230 S HA -0.154 4.317 4.470 0.001 0.000 0.233 230 S C 1.047 175.670 174.600 0.038 0.000 1.030 230 S CA 0.899 59.141 58.200 0.069 0.000 1.003 230 S CB 0.051 63.286 63.200 0.057 0.000 0.813 230 S HN 0.469 nan 8.310 nan 0.000 0.477 231 R N 2.643 123.163 120.500 0.033 0.000 3.657 231 R HA 0.308 4.649 4.340 0.001 0.000 0.220 231 R C -0.642 175.671 176.300 0.022 0.000 1.548 231 R CA 0.093 56.205 56.100 0.020 0.000 1.465 231 R CB -0.984 29.327 30.300 0.017 0.000 1.330 231 R HN 0.197 nan 8.270 nan 0.000 0.707 232 D N 0.196 120.607 120.400 0.019 0.000 2.950 232 D HA -0.022 4.618 4.640 0.001 0.000 0.212 232 D C 0.322 176.627 176.300 0.008 0.000 1.398 232 D CA 0.031 54.042 54.000 0.018 0.000 1.198 232 D CB 0.503 41.323 40.800 0.032 0.000 1.369 232 D HN 0.066 nan 8.370 nan 0.000 0.624 233 T N -0.179 114.370 114.554 -0.009 0.000 2.653 233 T HA -0.209 4.142 4.350 0.001 0.000 0.268 233 T C 1.859 176.545 174.700 -0.023 0.000 1.035 233 T CA 2.033 64.119 62.100 -0.024 0.000 1.154 233 T CB -0.021 68.829 68.868 -0.030 0.000 0.862 233 T HN 0.367 nan 8.240 nan 0.000 0.441 234 S N 0.646 116.330 115.700 -0.026 0.000 2.378 234 S HA -0.175 4.295 4.470 0.001 0.000 0.229 234 S C 1.953 176.532 174.600 -0.034 0.000 1.052 234 S CA 1.615 59.789 58.200 -0.043 0.000 1.084 234 S CB -0.540 62.632 63.200 -0.046 0.000 0.950 234 S HN 0.348 nan 8.310 nan 0.000 0.440 235 L N 1.469 122.693 121.223 0.001 0.000 2.027 235 L HA 0.049 4.390 4.340 0.001 0.000 0.206 235 L C 2.373 179.278 176.870 0.059 0.000 1.074 235 L CA 1.904 56.764 54.840 0.033 0.000 0.745 235 L CB -0.751 41.348 42.059 0.068 0.000 0.898 235 L HN 0.317 nan 8.230 nan 0.000 0.433 236 M N -0.525 119.111 119.600 0.061 0.000 2.082 236 M HA -0.269 4.212 4.480 0.001 0.000 0.258 236 M C 2.177 178.504 176.300 0.046 0.000 1.069 236 M CA 1.840 57.182 55.300 0.071 0.000 1.102 236 M CB -1.219 31.361 32.600 -0.034 0.000 1.336 236 M HN 0.385 nan 8.290 nan 0.000 0.404 237 E N -0.447 119.752 120.200 -0.003 0.000 2.070 237 E HA -0.258 4.092 4.350 0.001 0.000 0.197 237 E C 2.063 178.659 176.600 -0.007 0.000 1.004 237 E CA 1.517 57.910 56.400 -0.011 0.000 0.805 237 E CB -0.225 29.454 29.700 -0.034 0.000 0.744 237 E HN 0.269 nan 8.360 nan 0.000 0.451 238 R N 1.194 121.655 120.500 -0.064 0.000 2.082 238 R HA -0.162 4.178 4.340 0.001 0.000 0.234 238 R C 2.152 178.370 176.300 -0.136 0.000 1.136 238 R CA 1.772 57.742 56.100 -0.217 0.000 0.935 238 R CB -1.016 29.075 30.300 -0.348 0.000 0.842 238 R HN 0.051 nan 8.270 nan 0.000 0.430 239 V N 0.517 120.465 119.914 0.056 0.000 2.252 239 V HA -0.313 3.807 4.120 0.001 0.000 0.249 239 V C 2.239 178.477 176.094 0.240 0.000 1.056 239 V CA 2.526 64.962 62.300 0.226 0.000 1.022 239 V CB -1.065 30.981 31.823 0.371 0.000 0.641 239 V HN 0.505 nan 8.190 nan 0.000 0.445 240 T N -0.455 114.233 114.554 0.224 0.000 2.595 240 T HA -0.280 4.070 4.350 0.001 0.000 0.264 240 T C 1.913 176.717 174.700 0.173 0.000 1.058 240 T CA 1.921 64.139 62.100 0.197 0.000 1.166 240 T CB -0.394 68.557 68.868 0.138 0.000 0.863 240 T HN 0.658 nan 8.240 nan 0.000 0.415 241 E N -0.346 119.947 120.200 0.155 0.000 2.114 241 E HA -0.236 4.115 4.350 0.001 0.000 0.199 241 E C 1.957 178.720 176.600 0.271 0.000 1.008 241 E CA 1.484 57.993 56.400 0.181 0.000 0.810 241 E CB -0.185 29.622 29.700 0.178 0.000 0.739 241 E HN 0.564 nan 8.360 nan 0.000 0.456 242 Y N -0.209 120.113 120.300 0.036 0.000 2.337 242 Y HA 0.036 4.587 4.550 0.001 0.000 0.293 242 Y C 2.303 178.251 175.900 0.080 0.000 1.123 242 Y CA 0.758 58.886 58.100 0.048 0.000 1.201 242 Y CB -0.738 37.749 38.460 0.045 0.000 1.011 242 Y HN 0.155 nan 8.280 nan 0.000 0.545 243 A N 0.074 123.046 122.820 0.253 0.000 1.898 243 A HA -0.185 4.136 4.320 0.001 0.000 0.216 243 A C 2.119 179.768 177.584 0.107 0.000 1.181 243 A CA 1.709 53.843 52.037 0.162 0.000 0.620 243 A CB -0.578 18.503 19.000 0.135 0.000 0.819 243 A HN 0.480 nan 8.150 nan 0.000 0.442 244 E N -0.459 119.804 120.200 0.105 0.000 2.085 244 E HA -0.209 4.141 4.350 0.001 0.000 0.194 244 E C 1.735 178.363 176.600 0.047 0.000 0.994 244 E CA 1.330 57.772 56.400 0.070 0.000 0.801 244 E CB -0.119 29.622 29.700 0.068 0.000 0.743 244 E HN 0.285 nan 8.360 nan 0.000 0.453 245 K N 0.251 120.673 120.400 0.036 0.000 2.515 245 K HA 0.018 4.339 4.320 0.001 0.000 0.196 245 K C 1.018 177.622 176.600 0.006 0.000 1.038 245 K CA 0.575 56.860 56.287 -0.004 0.000 0.967 245 K CB 0.224 32.679 32.500 -0.075 0.000 0.780 245 K HN 0.090 nan 8.250 nan 0.000 0.483 246 L N 0.292 121.535 121.223 0.034 0.000 3.202 246 L HA 0.208 4.549 4.340 0.001 0.000 0.278 246 L C -0.885 176.007 176.870 0.037 0.000 1.268 246 L CA -0.472 54.392 54.840 0.040 0.000 1.034 246 L CB -0.230 41.868 42.059 0.065 0.000 1.407 246 L HN 0.111 nan 8.230 nan 0.000 0.581 247 N N 1.781 120.501 118.700 0.033 0.000 2.586 247 N HA -0.183 4.558 4.740 0.001 0.000 0.282 247 N C -1.321 174.211 175.510 0.037 0.000 1.171 247 N CA 0.889 53.957 53.050 0.031 0.000 0.733 247 N CB -0.860 37.639 38.487 0.021 0.000 0.910 247 N HN 0.294 nan 8.380 nan 0.000 0.548 248 L N -0.171 121.079 121.223 0.045 0.000 2.543 248 L HA 0.411 4.752 4.340 0.001 0.000 0.265 248 L C 0.021 176.922 176.870 0.051 0.000 0.945 248 L CA -1.021 53.844 54.840 0.042 0.000 0.869 248 L CB 1.622 43.696 42.059 0.025 0.000 1.294 248 L HN 0.234 nan 8.230 nan 0.000 0.405 249 C N 1.037 120.375 119.300 0.064 0.000 2.758 249 C HA 0.353 4.813 4.460 0.001 0.000 0.371 249 C C 1.922 176.946 174.990 0.056 0.000 1.342 249 C CA 0.521 59.587 59.018 0.080 0.000 2.257 249 C CB 0.955 28.769 27.740 0.124 0.000 2.621 249 C HN 1.024 nan 8.230 nan 0.000 0.730 250 A N 0.496 123.379 122.820 0.105 0.000 1.833 250 A HA 0.227 4.548 4.320 0.001 0.000 0.215 250 A C 0.609 178.205 177.584 0.021 0.000 1.275 250 A CA 1.538 53.679 52.037 0.173 0.000 0.602 250 A CB -0.738 18.463 19.000 0.335 0.000 0.929 250 A HN 1.177 nan 8.150 nan 0.000 0.462 251 E N -2.867 117.416 120.200 0.140 0.000 7.319 251 E HA -0.184 4.166 4.350 0.001 0.000 0.251 251 E C -1.660 174.860 176.600 -0.133 0.000 0.944 251 E CA 0.433 56.848 56.400 0.024 0.000 1.530 251 E CB -1.861 27.747 29.700 -0.154 0.000 0.918 251 E HN 0.469 nan 8.360 nan 0.000 0.271 252 Y N 3.747 124.025 120.300 -0.038 0.000 2.470 252 Y HA 0.224 4.774 4.550 0.001 0.000 0.352 252 Y C 0.016 175.905 175.900 -0.018 0.000 0.967 252 Y CA -0.421 57.657 58.100 -0.038 0.000 1.121 252 Y CB 0.758 39.208 38.460 -0.017 0.000 1.149 252 Y HN 0.361 nan 8.280 nan 0.000 0.641 253 K N -0.233 120.197 120.400 0.050 0.000 2.319 253 K HA 0.005 4.326 4.320 0.001 0.000 0.277 253 K C -0.163 176.468 176.600 0.052 0.000 1.111 253 K CA -0.012 56.304 56.287 0.049 0.000 1.093 253 K CB 0.665 33.179 32.500 0.023 0.000 0.910 253 K HN 0.234 nan 8.250 nan 0.000 0.452 254 D N 2.664 123.105 120.400 0.069 0.000 2.378 254 D HA -0.046 4.595 4.640 0.001 0.000 0.238 254 D C -0.038 176.287 176.300 0.043 0.000 1.180 254 D CA 0.376 54.413 54.000 0.062 0.000 0.895 254 D CB 0.518 41.352 40.800 0.056 0.000 1.192 254 D HN 0.636 nan 8.370 nan 0.000 0.438 255 R N 0.960 121.485 120.500 0.040 0.000 2.585 255 R HA -0.125 4.216 4.340 0.001 0.000 0.320 255 R C -0.235 176.082 176.300 0.028 0.000 0.994 255 R CA 0.902 57.021 56.100 0.031 0.000 0.637 255 R CB -1.645 28.670 30.300 0.026 0.000 1.778 255 R HN 0.648 nan 8.270 nan 0.000 0.434 256 K N -0.024 120.395 120.400 0.031 0.000 2.424 256 K HA 0.201 4.521 4.320 0.001 0.000 0.198 256 K C -0.407 176.209 176.600 0.027 0.000 1.190 256 K CA 0.200 56.505 56.287 0.030 0.000 0.935 256 K CB 0.555 33.076 32.500 0.035 0.000 1.087 256 K HN 0.309 nan 8.250 nan 0.000 0.524 257 E N 1.071 121.287 120.200 0.027 0.000 2.292 257 E HA 0.266 4.616 4.350 0.001 0.000 0.272 257 E C -2.726 173.885 176.600 0.017 0.000 0.881 257 E CA -2.547 53.865 56.400 0.020 0.000 0.754 257 E CB 1.796 31.507 29.700 0.019 0.000 1.201 257 E HN -0.115 nan 8.360 nan 0.000 0.425 258 P HA -0.129 nan 4.420 nan 0.000 0.191 258 P C -0.169 177.137 177.300 0.011 0.000 0.942 258 P CA 0.886 63.991 63.100 0.010 0.000 1.312 258 P CB -0.262 31.440 31.700 0.005 0.000 1.452 259 Q N 1.099 120.908 119.800 0.015 0.000 2.463 259 Q HA -0.199 4.141 4.340 0.001 0.000 0.299 259 Q C -0.348 175.662 176.000 0.018 0.000 1.353 259 Q CA 1.177 56.990 55.803 0.016 0.000 0.828 259 Q CB -1.556 27.189 28.738 0.011 0.000 1.157 259 Q HN 0.264 nan 8.270 nan 0.000 0.436 260 V N -2.023 117.905 119.914 0.023 0.000 5.044 260 V HA 0.519 4.640 4.120 0.001 0.000 0.132 260 V C 0.359 176.477 176.094 0.041 0.000 1.180 260 V CA 0.139 62.454 62.300 0.026 0.000 1.156 260 V CB -0.360 31.473 31.823 0.017 0.000 1.523 260 V HN 0.466 nan 8.190 nan 0.000 0.618 261 A N 1.609 124.454 122.820 0.042 0.000 2.404 261 A HA 0.451 4.772 4.320 0.001 0.000 0.273 261 A C -0.006 177.619 177.584 0.068 0.000 1.144 261 A CA 0.376 52.448 52.037 0.060 0.000 0.806 261 A CB -0.124 18.908 19.000 0.053 0.000 1.080 261 A HN 0.409 nan 8.150 nan 0.000 0.509 262 K N 3.446 123.904 120.400 0.097 0.000 2.354 262 K HA 0.274 4.595 4.320 0.001 0.000 0.257 262 K C -0.243 176.405 176.600 0.079 0.000 1.062 262 K CA -0.255 56.097 56.287 0.110 0.000 0.971 262 K CB 0.264 32.867 32.500 0.172 0.000 1.305 262 K HN 0.732 nan 8.250 nan 0.000 0.449 263 T N 1.781 116.349 114.554 0.023 0.000 2.860 263 T HA -0.075 4.276 4.350 0.001 0.000 0.295 263 T C -0.236 174.338 174.700 -0.209 0.000 1.041 263 T CA 0.209 62.274 62.100 -0.057 0.000 1.132 263 T CB 0.305 69.144 68.868 -0.048 0.000 1.072 263 T HN 0.265 nan 8.240 nan 0.000 0.504 264 V N 4.378 124.057 119.914 -0.391 0.000 2.525 264 V HA 0.385 4.505 4.120 0.001 0.000 0.299 264 V C -0.403 175.234 176.094 -0.761 0.000 1.034 264 V CA -1.103 60.750 62.300 -0.744 0.000 0.863 264 V CB 1.971 33.224 31.823 -0.950 0.000 0.999 264 V HN 0.808 nan 8.190 nan 0.000 0.423 265 N N 4.561 122.852 118.700 -0.681 0.000 2.405 265 N HA 0.660 5.400 4.740 0.001 0.000 0.299 265 N C -1.132 173.911 175.510 -0.779 0.000 1.075 265 N CA -0.653 51.956 53.050 -0.736 0.000 0.884 265 N CB 1.791 39.790 38.487 -0.814 0.000 1.194 265 N HN 0.397 nan 8.380 nan 0.000 0.491 266 L N 3.382 124.191 121.223 -0.691 0.000 2.356 266 L HA 0.389 4.730 4.340 0.001 0.000 0.264 266 L C -0.721 175.946 176.870 -0.339 0.000 1.029 266 L CA -0.482 54.090 54.840 -0.447 0.000 0.897 266 L CB -0.999 40.887 42.059 -0.289 0.000 1.256 266 L HN 0.536 nan 8.230 nan 0.000 0.444 267 Y N 0.468 120.710 120.300 -0.097 0.000 2.378 267 Y HA 0.504 5.054 4.550 0.001 0.000 0.351 267 Y C 1.230 177.101 175.900 -0.048 0.000 1.351 267 Y CA -0.419 57.639 58.100 -0.070 0.000 1.616 267 Y CB 0.689 39.116 38.460 -0.056 0.000 1.622 267 Y HN 0.453 nan 8.280 nan 0.000 0.568 293 L N 1.449 122.688 121.223 0.026 0.000 2.197 293 L HA 0.122 4.462 4.340 0.001 0.000 0.215 293 L C 2.171 179.046 176.870 0.009 0.000 1.095 293 L CA 1.894 56.695 54.840 -0.066 0.000 0.764 293 L CB -0.381 41.799 42.059 0.202 0.000 0.897 293 L HN 1.194 nan 8.230 nan 0.000 0.436 294 G N -2.674 106.210 108.800 0.140 0.000 2.183 294 G HA2 -0.237 3.724 3.960 0.001 0.000 0.168 294 G HA3 -0.237 3.724 3.960 0.001 0.000 0.168 294 G C 0.416 175.319 174.900 0.005 0.000 1.008 294 G CA -0.122 45.000 45.100 0.037 0.000 0.677 294 G HN 0.167 nan 8.290 nan 0.000 0.498 295 F N 0.034 120.072 119.950 0.147 0.000 2.234 295 F HA 0.289 4.816 4.527 0.001 0.000 0.299 295 F C 1.600 177.475 175.800 0.126 0.000 1.087 295 F CA 0.802 58.894 58.000 0.154 0.000 1.340 295 F CB -0.042 39.119 39.000 0.267 0.000 1.031 295 F HN 0.263 nan 8.300 nan 0.000 0.500 296 L N 1.820 123.250 121.223 0.346 0.000 2.312 296 L HA 0.281 4.622 4.340 0.001 0.000 0.287 296 L C -0.189 176.753 176.870 0.120 0.000 1.091 296 L CA -0.134 54.849 54.840 0.238 0.000 0.846 296 L CB -0.265 41.967 42.059 0.288 0.000 1.219 296 L HN 0.002 nan 8.230 nan 0.000 0.439 297 K N 3.982 124.412 120.400 0.049 0.000 2.507 297 K HA 0.334 4.655 4.320 0.001 0.000 0.252 297 K C -0.765 175.822 176.600 -0.022 0.000 0.943 297 K CA -0.453 55.840 56.287 0.010 0.000 0.808 297 K CB 1.005 33.497 32.500 -0.014 0.000 1.142 297 K HN 0.589 nan 8.250 nan 0.000 0.426 298 D N 3.531 123.926 120.400 -0.008 0.000 2.708 298 D HA -0.205 4.436 4.640 0.001 0.000 0.236 298 D C 0.796 177.076 176.300 -0.033 0.000 1.146 298 D CA 1.975 55.965 54.000 -0.017 0.000 0.662 298 D CB -1.234 39.552 40.800 -0.024 0.000 1.059 298 D HN 1.079 nan 8.370 nan 0.000 0.428 299 G N -2.369 106.417 108.800 -0.022 0.000 2.328 299 G HA2 -0.279 3.681 3.960 0.001 0.000 0.256 299 G HA3 -0.279 3.681 3.960 0.001 0.000 0.256 299 G C 0.458 175.291 174.900 -0.111 0.000 1.014 299 G CA 1.104 46.185 45.100 -0.033 0.000 0.620 299 G HN 1.359 nan 8.290 nan 0.000 0.530 300 V N -2.448 117.344 119.914 -0.203 0.000 2.769 300 V HA 0.794 4.915 4.120 0.001 0.000 0.312 300 V C 0.469 176.328 176.094 -0.392 0.000 1.058 300 V CA -1.581 60.416 62.300 -0.505 0.000 0.952 300 V CB 1.622 33.060 31.823 -0.640 0.000 1.019 300 V HN 0.291 nan 8.190 nan 0.000 0.445 301 K N 3.383 123.500 120.400 -0.471 0.000 2.436 301 K HA 0.184 4.505 4.320 0.001 0.000 0.275 301 K C -0.201 176.355 176.600 -0.073 0.000 0.999 301 K CA 0.256 56.446 56.287 -0.161 0.000 0.980 301 K CB 0.202 32.686 32.500 -0.027 0.000 0.919 301 K HN 0.905 nan 8.250 nan 0.000 0.484 302 N N 3.522 122.213 118.700 -0.015 0.000 2.425 302 N HA 0.160 4.901 4.740 0.001 0.000 0.289 302 N C -1.152 174.329 175.510 -0.049 0.000 1.074 302 N CA -0.517 52.517 53.050 -0.026 0.000 0.905 302 N CB 1.092 39.546 38.487 -0.055 0.000 1.586 302 N HN 0.425 nan 8.380 nan 0.000 0.490 303 I N 4.061 124.587 120.570 -0.073 0.000 2.406 303 I HA 0.182 4.353 4.170 0.001 0.000 0.293 303 I C -1.816 174.069 176.117 -0.386 0.000 1.101 303 I CA -1.483 59.691 61.300 -0.210 0.000 1.334 303 I CB 0.524 38.456 38.000 -0.114 0.000 1.421 303 I HN 0.304 nan 8.210 nan 0.000 0.513 304 P HA -0.064 nan 4.420 nan 0.000 0.268 304 P C 0.379 177.439 177.300 -0.400 0.000 1.189 304 P CA 0.437 63.240 63.100 -0.495 0.000 0.771 304 P CB 0.581 31.891 31.700 -0.651 0.000 0.822 305 S N 1.366 116.948 115.700 -0.196 0.000 2.348 305 S HA -0.110 4.361 4.470 0.001 0.000 0.219 305 S C 1.557 176.047 174.600 -0.184 0.000 1.033 305 S CA 1.154 59.258 58.200 -0.161 0.000 0.974 305 S CB -1.044 62.116 63.200 -0.068 0.000 0.868 305 S HN 0.693 nan 8.310 nan 0.000 0.459 306 F N 2.486 122.308 119.950 -0.213 0.000 2.271 306 F HA -0.112 4.415 4.527 0.001 0.000 0.302 306 F C 1.552 177.264 175.800 -0.146 0.000 1.063 306 F CA 0.706 58.596 58.000 -0.184 0.000 1.362 306 F CB -1.010 37.794 39.000 -0.327 0.000 1.060 306 F HN 0.079 nan 8.300 nan 0.000 0.521 307 L N 0.107 120.636 121.223 -1.157 0.000 2.042 307 L HA -0.235 4.106 4.340 0.001 0.000 0.210 307 L C 2.730 179.357 176.870 -0.406 0.000 1.076 307 L CA 1.665 55.957 54.840 -0.913 0.000 0.749 307 L CB -0.975 40.544 42.059 -0.899 0.000 0.893 307 L HN 0.233 nan 8.230 nan 0.000 0.432 308 S N -0.927 114.596 115.700 -0.295 0.000 2.420 308 S HA -0.185 4.286 4.470 0.001 0.000 0.237 308 S C 1.635 176.200 174.600 -0.058 0.000 1.023 308 S CA 1.918 60.030 58.200 -0.147 0.000 0.991 308 S CB -0.324 62.806 63.200 -0.117 0.000 0.792 308 S HN 0.685 nan 8.310 nan 0.000 0.488 309 T N -1.951 112.586 114.554 -0.027 0.000 3.132 309 T HA 0.248 4.599 4.350 0.001 0.000 0.274 309 T C 0.109 174.842 174.700 0.056 0.000 1.011 309 T CA -0.543 61.609 62.100 0.086 0.000 0.899 309 T CB 0.266 69.257 68.868 0.205 0.000 1.089 309 T HN 0.054 nan 8.240 nan 0.000 0.543 310 D N 1.780 122.175 120.400 -0.010 0.000 2.478 310 D HA 0.107 4.748 4.640 0.001 0.000 0.274 310 D C -0.006 176.280 176.300 -0.023 0.000 1.234 310 D CA -0.510 53.508 54.000 0.030 0.000 1.069 310 D CB 0.804 41.626 40.800 0.037 0.000 1.113 310 D HN 0.183 nan 8.370 nan 0.000 0.571 311 N N 0.999 119.698 118.700 -0.000 0.000 2.411 311 N HA -0.077 4.664 4.740 0.001 0.000 0.261 311 N C 1.424 176.909 175.510 -0.042 0.000 1.248 311 N CA 0.028 53.062 53.050 -0.028 0.000 0.885 311 N CB 0.443 38.929 38.487 -0.001 0.000 1.062 311 N HN 0.351 nan 8.380 nan 0.000 0.471 312 I N 3.232 123.784 120.570 -0.030 0.000 2.264 312 I HA -0.233 3.937 4.170 0.001 0.000 0.248 312 I C 2.259 178.381 176.117 0.008 0.000 1.111 312 I CA 1.438 62.733 61.300 -0.007 0.000 1.382 312 I CB -0.298 37.705 38.000 0.006 0.000 1.060 312 I HN 0.689 nan 8.210 nan 0.000 0.418 313 G N -0.154 108.649 108.800 0.005 0.000 2.408 313 G HA2 -0.195 3.766 3.960 0.001 0.000 0.217 313 G HA3 -0.195 3.766 3.960 0.001 0.000 0.217 313 G C 1.654 176.560 174.900 0.011 0.000 1.150 313 G CA 1.271 46.385 45.100 0.024 0.000 0.776 313 G HN 0.298 nan 8.290 nan 0.000 0.542 314 T N 0.681 115.207 114.554 -0.047 0.000 2.821 314 T HA -0.042 4.308 4.350 0.001 0.000 0.267 314 T C 2.503 177.160 174.700 -0.072 0.000 1.046 314 T CA 0.942 62.960 62.100 -0.137 0.000 1.139 314 T CB -0.097 68.579 68.868 -0.319 0.000 0.871 314 T HN 0.287 nan 8.240 nan 0.000 0.454 315 R N 1.174 121.642 120.500 -0.054 0.000 2.073 315 R HA -0.073 4.267 4.340 0.001 0.000 0.234 315 R C 2.538 178.893 176.300 0.093 0.000 1.134 315 R CA 1.480 57.572 56.100 -0.013 0.000 0.952 315 R CB -0.280 29.998 30.300 -0.036 0.000 0.850 315 R HN 0.536 nan 8.270 nan 0.000 0.433 316 E N 0.025 120.271 120.200 0.077 0.000 2.058 316 E HA -0.163 4.188 4.350 0.001 0.000 0.194 316 E C 2.054 178.728 176.600 0.123 0.000 0.997 316 E CA 1.802 58.260 56.400 0.097 0.000 0.801 316 E CB -0.166 29.589 29.700 0.092 0.000 0.746 316 E HN 0.294 nan 8.360 nan 0.000 0.450 317 T N 1.195 115.830 114.554 0.136 0.000 2.652 317 T HA -0.201 4.150 4.350 0.001 0.000 0.267 317 T C 1.554 176.365 174.700 0.184 0.000 1.039 317 T CA 1.399 63.614 62.100 0.192 0.000 1.153 317 T CB -0.486 68.498 68.868 0.194 0.000 0.863 317 T HN 0.207 nan 8.240 nan 0.000 0.428 318 F N 1.648 121.614 119.950 0.027 0.000 2.126 318 F HA -0.092 4.435 4.527 0.001 0.000 0.299 318 F C 1.914 177.692 175.800 -0.036 0.000 1.096 318 F CA 0.847 58.845 58.000 -0.003 0.000 1.255 318 F CB -0.444 38.566 39.000 0.017 0.000 0.997 318 F HN 0.049 nan 8.300 nan 0.000 0.479 319 L N 0.637 121.927 121.223 0.111 0.000 2.141 319 L HA 0.082 4.423 4.340 0.001 0.000 0.209 319 L C 2.369 179.177 176.870 -0.103 0.000 1.094 319 L CA 1.810 56.653 54.840 0.005 0.000 0.763 319 L CB -1.407 40.720 42.059 0.114 0.000 0.908 319 L HN 0.198 nan 8.230 nan 0.000 0.437 320 A N -0.727 122.072 122.820 -0.035 0.000 1.897 320 A HA 0.017 4.338 4.320 0.001 0.000 0.215 320 A C 2.326 179.823 177.584 -0.146 0.000 1.181 320 A CA 1.242 53.285 52.037 0.009 0.000 0.620 320 A CB -1.406 17.696 19.000 0.169 0.000 0.821 320 A HN 0.467 nan 8.150 nan 0.000 0.443 321 G N -0.405 108.142 108.800 -0.421 0.000 2.422 321 G HA2 -0.165 3.795 3.960 0.001 0.000 0.218 321 G HA3 -0.165 3.795 3.960 0.001 0.000 0.218 321 G C 1.578 176.035 174.900 -0.738 0.000 1.146 321 G CA 0.966 45.406 45.100 -1.099 0.000 0.769 321 G HN 0.426 nan 8.290 nan 0.000 0.547 322 L N 0.005 120.853 121.223 -0.625 0.000 2.056 322 L HA 0.091 4.432 4.340 0.001 0.000 0.207 322 L C 2.797 179.492 176.870 -0.292 0.000 1.078 322 L CA 0.860 55.402 54.840 -0.497 0.000 0.749 322 L CB -0.138 41.622 42.059 -0.498 0.000 0.901 322 L HN 0.204 nan 8.230 nan 0.000 0.433 323 I N -0.386 120.055 120.570 -0.215 0.000 2.315 323 I HA -0.288 3.883 4.170 0.001 0.000 0.248 323 I C 1.898 177.957 176.117 -0.097 0.000 1.117 323 I CA 1.047 62.276 61.300 -0.118 0.000 1.404 323 I CB -0.389 37.569 38.000 -0.069 0.000 1.071 323 I HN 0.274 nan 8.210 nan 0.000 0.419 324 D N 0.103 120.429 120.400 -0.122 0.000 2.178 324 D HA -0.154 4.486 4.640 0.001 0.000 0.202 324 D C 2.295 178.531 176.300 -0.106 0.000 0.974 324 D CA 1.164 55.122 54.000 -0.070 0.000 0.841 324 D CB -0.047 40.735 40.800 -0.030 0.000 0.953 324 D HN 0.142 nan 8.370 nan 0.000 0.478 325 S N -0.258 115.323 115.700 -0.199 0.000 2.348 325 S HA -0.199 4.272 4.470 0.001 0.000 0.221 325 S C 0.950 175.486 174.600 -0.107 0.000 1.033 325 S CA 1.793 59.880 58.200 -0.189 0.000 1.010 325 S CB 0.102 63.137 63.200 -0.275 0.000 0.891 325 S HN 0.134 nan 8.310 nan 0.000 0.442 326 D N -0.691 119.649 120.400 -0.101 0.000 3.120 326 D HA 0.289 4.930 4.640 0.001 0.000 0.331 326 D C -0.183 176.091 176.300 -0.044 0.000 1.595 326 D CA 0.312 54.273 54.000 -0.064 0.000 0.771 326 D CB 0.131 40.886 40.800 -0.074 0.000 1.274 326 D HN 0.399 nan 8.370 nan 0.000 0.503 327 G N 0.149 108.931 108.800 -0.031 0.000 2.451 327 G HA2 0.397 4.358 3.960 0.001 0.000 0.303 327 G HA3 0.397 4.358 3.960 0.001 0.000 0.303 327 G C -1.391 173.567 174.900 0.097 0.000 1.166 327 G CA -0.438 44.663 45.100 0.002 0.000 0.884 327 G HN 0.138 nan 8.290 nan 0.000 0.514 328 Y N 2.117 122.381 120.300 -0.061 0.000 2.363 328 Y HA 0.471 5.021 4.550 0.001 0.000 0.325 328 Y C -0.397 175.486 175.900 -0.028 0.000 0.984 328 Y CA -1.557 56.518 58.100 -0.041 0.000 1.248 328 Y CB 1.376 39.810 38.460 -0.043 0.000 1.116 328 Y HN 0.503 nan 8.280 nan 0.000 0.470 329 V N 6.641 126.422 119.914 -0.220 0.000 2.509 329 V HA 0.860 4.980 4.120 0.001 0.000 0.284 329 V C -0.559 175.260 176.094 -0.460 0.000 1.047 329 V CA 0.488 62.620 62.300 -0.281 0.000 0.952 329 V CB 1.200 32.942 31.823 -0.134 0.000 0.988 329 V HN 0.927 nan 8.190 nan 0.000 0.469 330 T N 1.408 115.739 114.554 -0.371 0.000 2.906 330 T HA 0.579 4.929 4.350 0.001 0.000 0.295 330 T C -0.240 174.365 174.700 -0.158 0.000 1.061 330 T CA -0.308 61.605 62.100 -0.312 0.000 1.000 330 T CB 1.854 70.520 68.868 -0.337 0.000 1.103 330 T HN 0.620 nan 8.240 nan 0.000 0.486 331 D N -0.103 120.226 120.400 -0.119 0.000 2.423 331 D HA 0.128 4.769 4.640 0.001 0.000 0.208 331 D C 1.602 177.853 176.300 -0.083 0.000 1.068 331 D CA -0.223 53.723 54.000 -0.090 0.000 0.860 331 D CB 0.300 41.050 40.800 -0.083 0.000 0.992 331 D HN 0.751 nan 8.370 nan 0.000 0.504 332 E N 0.455 120.608 120.200 -0.079 0.000 2.520 332 E HA -0.287 4.064 4.350 0.001 0.000 0.248 332 E C 0.150 176.605 176.600 -0.242 0.000 0.958 332 E CA 1.693 58.026 56.400 -0.112 0.000 1.105 332 E CB -0.227 29.503 29.700 0.049 0.000 1.086 332 E HN 0.459 nan 8.360 nan 0.000 0.523 333 H N -1.113 117.939 119.070 -0.029 0.000 2.505 333 H HA 0.488 5.044 4.556 0.001 0.000 0.260 333 H C -0.279 175.030 175.328 -0.032 0.000 1.232 333 H CA 0.434 56.465 56.048 -0.028 0.000 0.991 333 H CB 1.079 30.827 29.762 -0.024 0.000 1.729 333 H HN 0.497 nan 8.280 nan 0.000 0.561 334 G N 0.425 109.238 108.800 0.022 0.000 2.592 334 G HA2 -0.086 3.874 3.960 0.001 0.000 0.685 334 G HA3 -0.086 3.874 3.960 0.001 0.000 0.685 334 G C -0.820 174.066 174.900 -0.023 0.000 1.278 334 G CA -1.084 44.014 45.100 -0.002 0.000 0.822 334 G HN 0.248 nan 8.290 nan 0.000 0.652 335 I N -0.028 120.513 120.570 -0.048 0.000 2.710 335 I HA 0.625 4.796 4.170 0.001 0.000 0.286 335 I C 0.573 176.661 176.117 -0.049 0.000 1.181 335 I CA -0.045 61.215 61.300 -0.067 0.000 1.430 335 I CB 0.921 38.868 38.000 -0.090 0.000 1.367 335 I HN 0.794 nan 8.210 nan 0.000 0.577 336 K N 3.801 124.166 120.400 -0.059 0.000 2.527 336 K HA 0.872 5.193 4.320 0.001 0.000 0.260 336 K C -1.873 174.688 176.600 -0.065 0.000 0.937 336 K CA -0.834 55.436 56.287 -0.029 0.000 0.826 336 K CB 2.065 34.576 32.500 0.018 0.000 1.359 336 K HN 0.861 nan 8.250 nan 0.000 0.434 337 A N 1.855 124.654 122.820 -0.035 0.000 2.371 337 A HA 0.639 4.959 4.320 0.001 0.000 0.311 337 A C -1.169 176.387 177.584 -0.047 0.000 1.068 337 A CA -0.593 51.409 52.037 -0.058 0.000 0.744 337 A CB 1.782 20.753 19.000 -0.047 0.000 1.239 337 A HN 0.565 nan 8.150 nan 0.000 0.435 338 T N 3.426 117.939 114.554 -0.067 0.000 2.812 338 T HA 0.543 4.893 4.350 0.001 0.000 0.282 338 T C -0.481 174.156 174.700 -0.105 0.000 0.990 338 T CA -0.233 61.778 62.100 -0.148 0.000 0.960 338 T CB 0.616 69.386 68.868 -0.162 0.000 0.948 338 T HN 0.441 nan 8.240 nan 0.000 0.438 339 I N 3.147 123.630 120.570 -0.145 0.000 2.530 339 I HA 0.482 4.652 4.170 0.001 0.000 0.297 339 I C 0.093 176.142 176.117 -0.114 0.000 1.011 339 I CA -0.941 60.300 61.300 -0.100 0.000 1.107 339 I CB 2.026 39.983 38.000 -0.073 0.000 1.285 339 I HN 0.493 nan 8.210 nan 0.000 0.436 340 K N 2.987 123.334 120.400 -0.088 0.000 2.324 340 K HA 0.692 5.013 4.320 0.001 0.000 0.253 340 K C -0.550 176.015 176.600 -0.058 0.000 0.932 340 K CA -0.581 55.661 56.287 -0.074 0.000 0.799 340 K CB 2.703 35.151 32.500 -0.087 0.000 1.154 340 K HN 0.638 nan 8.250 nan 0.000 0.425 341 T N 1.218 115.763 114.554 -0.014 0.000 2.821 341 T HA 0.432 4.782 4.350 0.001 0.000 0.306 341 T C -0.398 174.323 174.700 0.035 0.000 1.313 341 T CA -0.482 61.601 62.100 -0.029 0.000 1.012 341 T CB 0.940 69.813 68.868 0.008 0.000 1.298 341 T HN 0.380 nan 8.240 nan 0.000 0.502 342 I N 1.002 121.508 120.570 -0.106 0.000 3.790 342 I HA 0.283 4.453 4.170 0.001 0.000 0.305 342 I C 0.410 176.627 176.117 0.166 0.000 1.253 342 I CA -0.011 61.266 61.300 -0.038 0.000 1.355 342 I CB -0.116 37.767 38.000 -0.194 0.000 1.137 342 I HN 0.579 nan 8.210 nan 0.000 0.435 343 H N 2.024 121.172 119.070 0.129 0.000 3.089 343 H HA 0.169 4.725 4.556 0.001 0.000 0.262 343 H C 1.708 177.049 175.328 0.021 0.000 1.160 343 H CA 0.425 56.514 56.048 0.068 0.000 1.482 343 H CB 0.203 29.972 29.762 0.011 0.000 1.511 343 H HN 0.230 nan 8.280 nan 0.000 0.483 344 T N 0.022 114.636 114.554 0.100 0.000 2.699 344 T HA -0.257 4.094 4.350 0.001 0.000 0.268 344 T C 2.172 176.810 174.700 -0.102 0.000 1.036 344 T CA 1.577 63.589 62.100 -0.148 0.000 1.147 344 T CB -0.308 68.482 68.868 -0.130 0.000 0.862 344 T HN 0.527 nan 8.240 nan 0.000 0.446 345 S N 1.082 116.764 115.700 -0.030 0.000 2.420 345 S HA -0.096 4.375 4.470 0.001 0.000 0.237 345 S C 2.001 176.576 174.600 -0.042 0.000 1.023 345 S CA 1.169 59.342 58.200 -0.046 0.000 0.991 345 S CB -1.045 62.130 63.200 -0.042 0.000 0.792 345 S HN 0.444 nan 8.310 nan 0.000 0.488 346 V N 2.196 122.113 119.914 0.005 0.000 2.379 346 V HA -0.021 4.100 4.120 0.001 0.000 0.243 346 V C 2.861 178.937 176.094 -0.029 0.000 1.035 346 V CA 1.658 63.968 62.300 0.016 0.000 1.035 346 V CB -0.782 31.089 31.823 0.080 0.000 0.673 346 V HN 0.508 nan 8.190 nan 0.000 0.457 347 R N 0.460 120.916 120.500 -0.073 0.000 2.094 347 R HA -0.242 4.098 4.340 0.001 0.000 0.239 347 R C 1.987 178.212 176.300 -0.125 0.000 1.137 347 R CA 2.504 58.528 56.100 -0.128 0.000 0.943 347 R CB -0.516 29.591 30.300 -0.321 0.000 0.850 347 R HN 0.504 nan 8.270 nan 0.000 0.433 348 D N -0.794 119.520 120.400 -0.145 0.000 2.117 348 D HA -0.093 4.547 4.640 0.001 0.000 0.197 348 D C 1.768 178.002 176.300 -0.110 0.000 0.987 348 D CA 1.552 55.475 54.000 -0.128 0.000 0.829 348 D CB -0.539 40.186 40.800 -0.126 0.000 0.961 348 D HN 0.553 nan 8.370 nan 0.000 0.460 349 G N 0.682 109.422 108.800 -0.100 0.000 2.422 349 G HA2 -0.178 3.783 3.960 0.001 0.000 0.218 349 G HA3 -0.178 3.783 3.960 0.001 0.000 0.218 349 G C 1.594 176.438 174.900 -0.094 0.000 1.140 349 G CA 0.329 45.361 45.100 -0.113 0.000 0.775 349 G HN 0.207 nan 8.290 nan 0.000 0.545 350 L N 0.629 121.822 121.223 -0.050 0.000 2.068 350 L HA 0.143 4.483 4.340 0.001 0.000 0.204 350 L C 2.900 179.747 176.870 -0.038 0.000 1.076 350 L CA 1.159 55.991 54.840 -0.014 0.000 0.753 350 L CB -0.549 41.517 42.059 0.012 0.000 0.910 350 L HN 0.048 nan 8.230 nan 0.000 0.439 351 V N -0.775 119.103 119.914 -0.060 0.000 2.282 351 V HA -0.335 3.785 4.120 0.001 0.000 0.249 351 V C 2.795 178.830 176.094 -0.099 0.000 1.057 351 V CA 2.002 64.257 62.300 -0.075 0.000 1.032 351 V CB -0.922 30.844 31.823 -0.096 0.000 0.645 351 V HN 0.655 nan 8.190 nan 0.000 0.447 352 S N -0.448 115.186 115.700 -0.110 0.000 2.343 352 S HA -0.204 4.267 4.470 0.001 0.000 0.219 352 S C 1.970 176.510 174.600 -0.100 0.000 1.033 352 S CA 2.031 60.158 58.200 -0.121 0.000 1.014 352 S CB -0.416 62.709 63.200 -0.126 0.000 0.915 352 S HN 0.395 nan 8.310 nan 0.000 0.435 353 L N 1.835 122.999 121.223 -0.099 0.000 2.043 353 L HA -0.001 4.339 4.340 0.001 0.000 0.212 353 L C 2.525 179.377 176.870 -0.030 0.000 1.075 353 L CA 2.206 56.994 54.840 -0.086 0.000 0.752 353 L CB -1.218 40.781 42.059 -0.099 0.000 0.891 353 L HN 0.389 nan 8.230 nan 0.000 0.432 354 A N -0.653 122.158 122.820 -0.014 0.000 1.877 354 A HA -0.206 4.115 4.320 0.001 0.000 0.216 354 A C 2.421 180.023 177.584 0.029 0.000 1.186 354 A CA 1.743 53.789 52.037 0.015 0.000 0.620 354 A CB -0.538 18.471 19.000 0.015 0.000 0.822 354 A HN 0.481 nan 8.150 nan 0.000 0.443 355 R N 0.210 120.703 120.500 -0.011 0.000 2.148 355 R HA -0.100 4.241 4.340 0.001 0.000 0.227 355 R C 2.533 178.877 176.300 0.073 0.000 1.103 355 R CA 1.403 57.511 56.100 0.013 0.000 0.983 355 R CB -0.355 29.803 30.300 -0.236 0.000 0.874 355 R HN 0.736 nan 8.270 nan 0.000 0.451 356 S N 0.742 116.453 115.700 0.018 0.000 2.419 356 S HA -0.096 4.374 4.470 0.001 0.000 0.233 356 S C 1.860 176.500 174.600 0.067 0.000 1.016 356 S CA 0.924 59.143 58.200 0.032 0.000 0.974 356 S CB -0.205 62.987 63.200 -0.012 0.000 0.786 356 S HN 0.273 nan 8.310 nan 0.000 0.492 357 L N 0.663 121.929 121.223 0.072 0.000 2.509 357 L HA 0.296 4.636 4.340 0.001 0.000 0.222 357 L C 1.812 178.755 176.870 0.122 0.000 1.123 357 L CA 0.474 55.369 54.840 0.090 0.000 0.856 357 L CB -0.372 41.734 42.059 0.080 0.000 0.985 357 L HN 0.645 nan 8.230 nan 0.000 0.456 358 G N 0.219 109.107 108.800 0.147 0.000 2.131 358 G HA2 -0.215 3.745 3.960 0.001 0.000 0.201 358 G HA3 -0.215 3.745 3.960 0.001 0.000 0.201 358 G C 0.030 175.014 174.900 0.139 0.000 1.000 358 G CA -0.426 44.768 45.100 0.156 0.000 0.680 358 G HN 0.145 nan 8.290 nan 0.000 0.514 359 L N 0.172 121.481 121.223 0.145 0.000 2.421 359 L HA 0.615 4.956 4.340 0.001 0.000 0.263 359 L C 0.851 177.826 176.870 0.175 0.000 1.122 359 L CA -1.077 53.828 54.840 0.110 0.000 0.804 359 L CB 1.480 43.583 42.059 0.073 0.000 1.150 359 L HN -0.051 nan 8.230 nan 0.000 0.457 360 V N 2.720 122.714 119.914 0.134 0.000 2.407 360 V HA 0.368 4.489 4.120 0.001 0.000 0.278 360 V C -0.012 176.155 176.094 0.123 0.000 1.037 360 V CA -0.448 61.954 62.300 0.170 0.000 0.900 360 V CB 1.629 33.517 31.823 0.107 0.000 0.983 360 V HN 0.407 nan 8.190 nan 0.000 0.459 361 V N 3.668 123.649 119.914 0.113 0.000 2.823 361 V HA 0.687 4.808 4.120 0.001 0.000 0.312 361 V C -0.103 176.041 176.094 0.084 0.000 1.072 361 V CA -0.365 61.985 62.300 0.082 0.000 0.937 361 V CB 2.249 34.090 31.823 0.029 0.000 1.013 361 V HN 0.844 nan 8.190 nan 0.000 0.430 362 S N 1.234 117.015 115.700 0.134 0.000 2.599 362 S HA 0.812 5.283 4.470 0.001 0.000 0.287 362 S C -0.979 173.762 174.600 0.235 0.000 1.105 362 S CA -0.496 57.789 58.200 0.142 0.000 0.899 362 S CB 2.325 65.575 63.200 0.083 0.000 1.100 362 S HN 0.730 nan 8.310 nan 0.000 0.482 363 V N 1.916 121.946 119.914 0.194 0.000 3.074 363 V HA 0.915 5.036 4.120 0.001 0.000 0.314 363 V C -0.977 175.276 176.094 0.266 0.000 1.117 363 V CA -0.369 62.060 62.300 0.215 0.000 1.014 363 V CB 2.220 34.109 31.823 0.109 0.000 1.057 363 V HN 1.021 nan 8.190 nan 0.000 0.438 380 S N 3.837 119.281 115.700 -0.425 0.000 2.449 380 S HA 0.676 5.147 4.470 0.001 0.000 0.310 380 S C -1.659 172.677 174.600 -0.440 0.000 1.096 380 S CA -0.230 57.759 58.200 -0.352 0.000 1.095 380 S CB 0.606 63.694 63.200 -0.186 0.000 1.007 380 S HN 0.377 nan 8.310 nan 0.000 0.474 381 Y N 2.377 122.648 120.300 -0.048 0.000 2.328 381 Y HA 0.611 5.162 4.550 0.001 0.000 0.337 381 Y C 0.437 176.300 175.900 -0.061 0.000 0.966 381 Y CA -0.877 57.203 58.100 -0.033 0.000 1.136 381 Y CB 1.605 40.047 38.460 -0.029 0.000 1.170 381 Y HN 0.790 nan 8.280 nan 0.000 0.470 382 A N 4.751 127.622 122.820 0.086 0.000 2.256 382 A HA 0.680 5.001 4.320 0.001 0.000 0.317 382 A C -0.950 176.558 177.584 -0.127 0.000 1.318 382 A CA -0.548 51.429 52.037 -0.101 0.000 0.894 382 A CB -0.301 18.605 19.000 -0.157 0.000 1.165 382 A HN 0.628 nan 8.150 nan 0.000 0.525 383 I N 3.393 123.862 120.570 -0.169 0.000 2.297 383 I HA 0.278 4.449 4.170 0.001 0.000 0.291 383 I C -0.810 175.205 176.117 -0.171 0.000 1.033 383 I CA -0.093 61.163 61.300 -0.073 0.000 1.253 383 I CB 0.272 38.255 38.000 -0.029 0.000 1.396 383 I HN 0.509 nan 8.210 nan 0.000 0.476 384 Y N 6.622 126.938 120.300 0.026 0.000 2.320 384 Y HA 0.664 5.215 4.550 0.001 0.000 0.334 384 Y C 0.156 176.064 175.900 0.012 0.000 1.055 384 Y CA -0.645 57.467 58.100 0.020 0.000 1.143 384 Y CB 1.016 39.489 38.460 0.023 0.000 1.193 384 Y HN 0.382 nan 8.280 nan 0.000 0.477 385 M N 3.430 123.107 119.600 0.128 0.000 2.326 385 M HA 0.591 5.072 4.480 0.001 0.000 0.306 385 M C -0.648 175.685 176.300 0.055 0.000 1.054 385 M CA -0.475 54.871 55.300 0.077 0.000 0.922 385 M CB 2.310 34.931 32.600 0.035 0.000 1.632 385 M HN 0.734 nan 8.290 nan 0.000 0.436 386 S N 0.721 116.450 115.700 0.048 0.000 2.705 386 S HA 0.979 5.450 4.470 0.001 0.000 0.280 386 S C 0.030 174.634 174.600 0.008 0.000 1.174 386 S CA 0.012 58.224 58.200 0.020 0.000 0.823 386 S CB 2.182 65.398 63.200 0.026 0.000 1.162 386 S HN 1.125 nan 8.310 nan 0.000 0.487 387 G N -0.989 107.800 108.800 -0.019 0.000 3.136 387 G HA2 0.488 4.449 3.960 0.001 0.000 0.221 387 G HA3 0.488 4.449 3.960 0.001 0.000 0.221 387 G C 1.152 176.005 174.900 -0.080 0.000 0.961 387 G CA 0.662 45.743 45.100 -0.033 0.000 0.983 387 G HN 2.187 nan 8.290 nan 0.000 0.648 388 G N 1.057 109.804 108.800 -0.088 0.000 2.622 388 G HA2 -0.387 3.573 3.960 0.001 0.000 0.307 388 G HA3 -0.387 3.573 3.960 0.001 0.000 0.307 388 G C 0.896 175.666 174.900 -0.216 0.000 1.226 388 G CA 1.115 46.141 45.100 -0.124 0.000 0.997 388 G HN 0.474 nan 8.290 nan 0.000 0.551 389 D N 0.352 120.570 120.400 -0.304 0.000 2.221 389 D HA -0.036 4.605 4.640 0.001 0.000 0.204 389 D C 2.682 178.453 176.300 -0.882 0.000 0.982 389 D CA 1.478 55.133 54.000 -0.575 0.000 0.857 389 D CB -0.415 39.981 40.800 -0.673 0.000 0.934 389 D HN 0.306 nan 8.370 nan 0.000 0.475 390 V N 0.974 120.499 119.914 -0.649 0.000 2.295 390 V HA -0.212 3.909 4.120 0.001 0.000 0.246 390 V C 2.432 178.396 176.094 -0.217 0.000 1.049 390 V CA 1.075 63.137 62.300 -0.397 0.000 1.024 390 V CB -0.477 31.295 31.823 -0.084 0.000 0.648 390 V HN 0.154 nan 8.190 nan 0.000 0.447 391 L N -0.580 120.540 121.223 -0.171 0.000 2.093 391 L HA -0.068 4.273 4.340 0.001 0.000 0.208 391 L C 2.137 178.925 176.870 -0.137 0.000 1.085 391 L CA 1.721 56.495 54.840 -0.111 0.000 0.755 391 L CB -0.693 41.313 42.059 -0.087 0.000 0.904 391 L HN 0.156 nan 8.230 nan 0.000 0.435 392 L N -0.111 120.993 121.223 -0.199 0.000 2.083 392 L HA -0.182 4.159 4.340 0.001 0.000 0.209 392 L C 2.250 179.026 176.870 -0.157 0.000 1.083 392 L CA 1.538 56.260 54.840 -0.197 0.000 0.752 392 L CB -1.395 40.531 42.059 -0.221 0.000 0.899 392 L HN 0.414 nan 8.230 nan 0.000 0.433 393 N N -1.468 117.132 118.700 -0.166 0.000 2.443 393 N HA -0.123 4.618 4.740 0.001 0.000 0.184 393 N C 1.635 177.158 175.510 0.022 0.000 1.037 393 N CA 0.736 53.773 53.050 -0.022 0.000 0.896 393 N CB 0.202 38.745 38.487 0.093 0.000 0.959 393 N HN 0.161 nan 8.380 nan 0.000 0.442 394 V N -0.157 119.749 119.914 -0.014 0.000 2.492 394 V HA 0.007 4.128 4.120 0.001 0.000 0.241 394 V C 2.009 178.109 176.094 0.010 0.000 1.041 394 V CA 0.735 63.046 62.300 0.018 0.000 1.057 394 V CB -0.296 31.533 31.823 0.011 0.000 0.711 394 V HN 0.246 nan 8.190 nan 0.000 0.468 395 L N 1.252 122.446 121.223 -0.048 0.000 2.265 395 L HA -0.115 4.225 4.340 0.001 0.000 0.215 395 L C 2.466 179.280 176.870 -0.093 0.000 1.117 395 L CA 1.624 56.420 54.840 -0.074 0.000 0.782 395 L CB -0.691 41.279 42.059 -0.148 0.000 0.914 395 L HN 0.539 nan 8.230 nan 0.000 0.441 396 S N -0.955 114.687 115.700 -0.097 0.000 2.561 396 S HA -0.074 4.397 4.470 0.001 0.000 0.225 396 S C 1.563 176.316 174.600 0.256 0.000 0.977 396 S CA 0.353 58.541 58.200 -0.020 0.000 0.926 396 S CB -0.117 63.076 63.200 -0.011 0.000 0.769 396 S HN 0.427 nan 8.310 nan 0.000 0.533 397 K N 0.019 120.526 120.400 0.179 0.000 2.358 397 K HA 0.297 4.617 4.320 0.001 0.000 0.197 397 K C -0.185 176.531 176.600 0.193 0.000 1.025 397 K CA -0.282 56.114 56.287 0.183 0.000 1.104 397 K CB 0.224 32.820 32.500 0.161 0.000 0.855 397 K HN 0.342 nan 8.250 nan 0.000 0.531 398 C N 0.283 119.726 119.300 0.239 0.000 2.443 398 C HA 0.409 4.870 4.460 0.001 0.000 0.369 398 C C 1.660 176.766 174.990 0.193 0.000 1.241 398 C CA -0.514 58.645 59.018 0.234 0.000 2.413 398 C CB 1.099 28.952 27.740 0.188 0.000 2.451 398 C HN 0.496 nan 8.230 nan 0.000 0.595 399 A N 0.965 123.852 122.820 0.111 0.000 2.259 399 A HA 0.437 4.758 4.320 0.001 0.000 0.213 399 A C 1.188 178.797 177.584 0.041 0.000 1.209 399 A CA 0.564 52.598 52.037 -0.004 0.000 0.910 399 A CB -0.550 18.385 19.000 -0.108 0.000 0.946 399 A HN 1.066 nan 8.150 nan 0.000 0.497 400 G N 0.127 108.985 108.800 0.095 0.000 2.305 400 G HA2 0.265 4.226 3.960 0.001 0.000 0.243 400 G HA3 0.265 4.226 3.960 0.001 0.000 0.243 400 G C 0.950 175.908 174.900 0.096 0.000 1.288 400 G CA 0.503 45.652 45.100 0.082 0.000 0.901 400 G HN 0.276 nan 8.290 nan 0.000 0.516 401 S N 1.968 117.708 115.700 0.066 0.000 2.374 401 S HA -0.142 4.328 4.470 0.001 0.000 0.227 401 S C 2.107 176.764 174.600 0.094 0.000 1.037 401 S CA 1.838 60.078 58.200 0.067 0.000 1.024 401 S CB -0.164 63.061 63.200 0.042 0.000 0.861 401 S HN 0.650 nan 8.310 nan 0.000 0.456 402 K N -0.706 119.745 120.400 0.085 0.000 2.367 402 K HA 0.185 4.505 4.320 0.001 0.000 0.194 402 K C 1.718 178.362 176.600 0.073 0.000 1.027 402 K CA 0.166 56.502 56.287 0.082 0.000 1.075 402 K CB 0.232 32.785 32.500 0.088 0.000 0.845 402 K HN 0.110 nan 8.250 nan 0.000 0.529 403 K N 0.311 120.765 120.400 0.090 0.000 2.168 403 K HA 0.075 4.396 4.320 0.001 0.000 0.201 403 K C 0.415 177.060 176.600 0.075 0.000 1.049 403 K CA 0.160 56.487 56.287 0.067 0.000 0.974 403 K CB -0.132 32.409 32.500 0.069 0.000 0.792 403 K HN -0.016 nan 8.250 nan 0.000 0.463 404 F N 1.755 121.705 119.950 -0.000 0.000 2.595 404 F HA 0.139 4.666 4.527 0.001 0.000 0.359 404 F C 0.155 175.949 175.800 -0.010 0.000 1.147 404 F CA 0.206 58.205 58.000 -0.003 0.000 1.341 404 F CB 0.450 39.449 39.000 -0.002 0.000 1.104 404 F HN -0.148 nan 8.300 nan 0.000 0.603 405 R N 5.508 125.300 120.500 -1.179 0.000 2.566 405 R HA 0.420 4.760 4.340 0.001 0.000 0.271 405 R C -2.878 172.750 176.300 -1.121 0.000 1.071 405 R CA -2.020 53.572 56.100 -0.846 0.000 0.915 405 R CB 1.892 31.956 30.300 -0.392 0.000 1.228 405 R HN 0.322 nan 8.270 nan 0.000 0.449 406 P HA 0.029 nan 4.420 nan 0.000 0.265 406 P C -0.920 176.246 177.300 -0.222 0.000 1.187 406 P CA 0.167 63.077 63.100 -0.318 0.000 0.766 406 P CB 0.757 32.404 31.700 -0.089 0.000 0.820 407 A N 5.269 128.034 122.820 -0.092 0.000 2.386 407 A HA 0.360 4.680 4.320 0.001 0.000 0.246 407 A C -1.909 175.657 177.584 -0.031 0.000 1.089 407 A CA -0.934 51.078 52.037 -0.042 0.000 0.790 407 A CB -1.460 17.567 19.000 0.044 0.000 1.042 407 A HN 0.444 nan 8.150 nan 0.000 0.497 408 P HA 0.101 nan 4.420 nan 0.000 0.269 408 P C 0.622 177.945 177.300 0.038 0.000 1.205 408 P CA 0.864 63.959 63.100 -0.009 0.000 0.780 408 P CB 0.494 32.217 31.700 0.039 0.000 0.858 409 A N 1.099 123.938 122.820 0.031 0.000 2.021 409 A HA 0.390 4.711 4.320 0.001 0.000 0.216 409 A C 0.998 178.616 177.584 0.056 0.000 1.163 409 A CA 1.781 53.840 52.037 0.036 0.000 0.676 409 A CB -0.492 18.521 19.000 0.021 0.000 0.818 409 A HN 0.648 nan 8.150 nan 0.000 0.453 410 A N -1.813 121.057 122.820 0.084 0.000 2.535 410 A HA 0.749 5.070 4.320 0.001 0.000 0.296 410 A C -0.002 177.665 177.584 0.139 0.000 1.248 410 A CA -0.127 51.963 52.037 0.088 0.000 0.686 410 A CB -0.252 18.787 19.000 0.066 0.000 1.315 410 A HN 1.322 nan 8.150 nan 0.000 0.460 411 A N -0.262 122.611 122.820 0.088 0.000 2.462 411 A HA 0.596 4.917 4.320 0.001 0.000 0.243 411 A C -0.304 177.353 177.584 0.121 0.000 1.076 411 A CA 0.342 52.406 52.037 0.045 0.000 0.773 411 A CB -0.749 18.239 19.000 -0.020 0.000 1.010 411 A HN 1.792 nan 8.150 nan 0.000 0.493 412 F N -0.126 119.829 119.950 0.008 0.000 2.588 412 F HA 0.808 5.336 4.527 0.003 0.000 0.314 412 F C -0.104 175.702 175.800 0.011 0.000 1.069 412 F CA -1.016 56.989 58.000 0.008 0.000 0.931 412 F CB 1.431 40.434 39.000 0.005 0.000 1.260 412 F HN 0.680 nan 8.300 nan 0.000 0.465 413 A N 2.515 125.425 122.820 0.149 0.000 2.317 413 A HA 0.675 4.996 4.320 0.001 0.000 0.327 413 A C -0.391 177.306 177.584 0.188 0.000 1.178 413 A CA -1.117 50.951 52.037 0.051 0.000 0.817 413 A CB 0.709 19.738 19.000 0.048 0.000 1.189 413 A HN 0.869 nan 8.150 nan 0.000 0.489 414 R N 2.357 122.928 120.500 0.119 0.000 2.429 414 R HA 0.156 4.496 4.340 0.001 0.000 0.302 414 R C -0.094 176.261 176.300 0.090 0.000 1.268 414 R CA -0.349 55.848 56.100 0.162 0.000 1.090 414 R CB 0.261 30.639 30.300 0.131 0.000 1.102 414 R HN 0.789 nan 8.270 nan 0.000 0.522 415 E N 1.834 122.082 120.200 0.080 0.000 2.392 415 E HA 0.024 4.375 4.350 0.001 0.000 0.259 415 E C -0.216 176.367 176.600 -0.028 0.000 1.108 415 E CA -0.659 55.760 56.400 0.030 0.000 0.916 415 E CB 0.592 30.309 29.700 0.028 0.000 0.989 415 E HN 0.275 nan 8.360 nan 0.000 0.432 416 C N 1.961 121.229 119.300 -0.054 0.000 2.644 416 C HA 0.315 4.775 4.460 0.001 0.000 0.417 416 C C 0.537 175.386 174.990 -0.235 0.000 1.304 416 C CA -0.315 58.625 59.018 -0.131 0.000 2.035 416 C CB -0.586 27.106 27.740 -0.080 0.000 2.673 416 C HN 0.480 nan 8.230 nan 0.000 0.602 417 R N 1.327 121.524 120.500 -0.504 0.000 2.474 417 R HA 0.606 4.946 4.340 0.001 0.000 0.295 417 R C 0.424 176.489 176.300 -0.392 0.000 0.980 417 R CA 0.043 55.807 56.100 -0.560 0.000 0.934 417 R CB 0.924 30.654 30.300 -0.950 0.000 1.101 417 R HN 0.941 nan 8.270 nan 0.000 0.469 418 G N 1.322 110.003 108.800 -0.198 0.000 2.462 418 G HA2 0.613 4.574 3.960 0.001 0.000 0.319 418 G HA3 0.613 4.574 3.960 0.001 0.000 0.319 418 G C -1.196 173.719 174.900 0.026 0.000 1.171 418 G CA -0.459 44.612 45.100 -0.049 0.000 0.920 418 G HN 0.486 nan 8.290 nan 0.000 0.499 419 F N -0.957 118.957 119.950 -0.060 0.000 2.604 419 F HA 0.611 5.139 4.527 0.001 0.000 0.316 419 F C -1.607 174.200 175.800 0.012 0.000 1.136 419 F CA -2.009 55.973 58.000 -0.029 0.000 0.989 419 F CB 0.814 39.919 39.000 0.175 0.000 1.258 419 F HN 0.422 nan 8.300 nan 0.000 0.451 420 Y N 3.495 123.981 120.300 0.310 0.000 2.314 420 Y HA 0.592 5.143 4.550 0.001 0.000 0.334 420 Y C 0.035 176.165 175.900 0.383 0.000 1.266 420 Y CA -0.386 57.854 58.100 0.234 0.000 1.391 420 Y CB 0.867 39.388 38.460 0.102 0.000 1.306 420 Y HN 0.670 nan 8.280 nan 0.000 0.558 421 F N -1.898 118.185 119.950 0.221 0.000 2.711 421 F HA 0.665 5.192 4.527 0.001 0.000 0.313 421 F C -1.351 174.522 175.800 0.121 0.000 1.141 421 F CA -1.476 56.638 58.000 0.190 0.000 0.941 421 F CB 1.352 40.442 39.000 0.150 0.000 1.349 421 F HN 0.235 nan 8.300 nan 0.000 0.464 422 E N 1.632 121.930 120.200 0.164 0.000 2.195 422 E HA 0.550 4.901 4.350 0.001 0.000 0.271 422 E C -1.748 174.970 176.600 0.196 0.000 0.923 422 E CA -0.834 55.599 56.400 0.055 0.000 0.790 422 E CB 2.961 32.702 29.700 0.068 0.000 1.155 422 E HN 0.707 nan 8.360 nan 0.000 0.402 423 L N 2.485 123.797 121.223 0.149 0.000 2.341 423 L HA 0.329 4.670 4.340 0.001 0.000 0.278 423 L C -1.050 175.922 176.870 0.169 0.000 1.005 423 L CA -0.470 54.497 54.840 0.212 0.000 0.818 423 L CB 1.682 43.889 42.059 0.247 0.000 1.259 423 L HN 0.337 nan 8.230 nan 0.000 0.418 424 Q N 3.159 123.058 119.800 0.165 0.000 2.310 424 Q HA 0.308 4.649 4.340 0.001 0.000 0.270 424 Q C -1.095 174.919 176.000 0.022 0.000 1.025 424 Q CA -0.323 55.538 55.803 0.097 0.000 0.772 424 Q CB 1.456 30.220 28.738 0.043 0.000 1.253 424 Q HN 0.633 nan 8.270 nan 0.000 0.450 425 E N 4.560 124.710 120.200 -0.083 0.000 2.366 425 E HA 0.139 4.490 4.350 0.001 0.000 0.266 425 E C -0.604 175.798 176.600 -0.329 0.000 1.015 425 E CA 0.121 56.202 56.400 -0.532 0.000 0.906 425 E CB 0.473 29.933 29.700 -0.400 0.000 0.979 425 E HN 0.682 nan 8.360 nan 0.000 0.443 426 L N 3.037 124.039 121.223 -0.368 0.000 2.849 426 L HA 0.485 4.825 4.340 0.001 0.000 0.230 426 L C 0.557 177.328 176.870 -0.165 0.000 1.589 426 L CA -1.034 53.698 54.840 -0.180 0.000 1.664 426 L CB 0.219 42.215 42.059 -0.106 0.000 2.392 426 L HN 0.414 nan 8.230 nan 0.000 0.586 427 K N 0.875 121.221 120.400 -0.089 0.000 2.185 427 K HA 0.246 4.567 4.320 0.001 0.000 0.240 427 K C -0.796 175.786 176.600 -0.030 0.000 0.983 427 K CA -0.524 55.728 56.287 -0.058 0.000 0.873 427 K CB 1.743 34.225 32.500 -0.029 0.000 1.118 427 K HN 0.451 nan 8.250 nan 0.000 0.441 428 E N 1.062 121.256 120.200 -0.010 0.000 2.437 428 E HA -0.077 4.274 4.350 0.001 0.000 0.263 428 E C -0.839 175.782 176.600 0.035 0.000 1.030 428 E CA 0.792 57.205 56.400 0.021 0.000 0.934 428 E CB 0.545 30.259 29.700 0.023 0.000 0.943 428 E HN 0.463 nan 8.360 nan 0.000 0.444 429 D N 1.453 121.891 120.400 0.065 0.000 2.692 429 D HA 0.143 4.784 4.640 0.001 0.000 0.290 429 D C -1.527 174.821 176.300 0.080 0.000 1.281 429 D CA -0.555 53.486 54.000 0.069 0.000 0.804 429 D CB 1.060 41.911 40.800 0.084 0.000 1.331 429 D HN 0.259 nan 8.370 nan 0.000 0.432 430 D N 0.014 120.442 120.400 0.047 0.000 2.357 430 D HA 0.310 4.950 4.640 0.001 0.000 0.242 430 D C -0.345 175.977 176.300 0.035 0.000 1.153 430 D CA 0.500 54.460 54.000 -0.066 0.000 0.918 430 D CB 0.643 41.378 40.800 -0.107 0.000 1.181 430 D HN 0.334 nan 8.370 nan 0.000 0.435 431 Y N -1.414 118.785 120.300 -0.169 0.000 2.553 431 Y HA 0.582 5.133 4.550 0.001 0.000 0.347 431 Y C -1.836 173.906 175.900 -0.264 0.000 1.019 431 Y CA -1.383 56.686 58.100 -0.052 0.000 1.032 431 Y CB 0.783 39.244 38.460 0.002 0.000 1.284 431 Y HN 0.176 nan 8.280 nan 0.000 0.466 432 Y N 1.641 122.150 120.300 0.348 0.000 2.331 432 Y HA 0.769 5.319 4.550 0.001 0.000 0.334 432 Y C 0.398 176.518 175.900 0.368 0.000 0.960 432 Y CA -0.916 57.339 58.100 0.257 0.000 1.130 432 Y CB 2.231 40.791 38.460 0.167 0.000 1.164 432 Y HN 1.055 nan 8.280 nan 0.000 0.458 433 G N 2.633 111.687 108.800 0.424 0.000 2.630 433 G HA2 0.803 4.764 3.960 0.001 0.000 0.296 433 G HA3 0.803 4.764 3.960 0.001 0.000 0.296 433 G C -1.297 173.750 174.900 0.245 0.000 1.285 433 G CA -0.995 44.323 45.100 0.364 0.000 0.958 433 G HN 0.722 nan 8.290 nan 0.000 0.479 434 I N -2.148 118.547 120.570 0.207 0.000 3.174 434 I HA 0.927 5.098 4.170 0.001 0.000 0.313 434 I C -0.433 175.704 176.117 0.032 0.000 1.155 434 I CA -1.018 60.325 61.300 0.071 0.000 0.977 434 I CB 2.616 40.590 38.000 -0.043 0.000 1.248 434 I HN 0.670 nan 8.210 nan 0.000 0.453 435 T N 1.131 115.664 114.554 -0.035 0.000 2.906 435 T HA 0.733 5.084 4.350 0.001 0.000 0.295 435 T C -0.670 173.964 174.700 -0.109 0.000 1.061 435 T CA -0.780 61.276 62.100 -0.073 0.000 1.000 435 T CB 1.809 70.639 68.868 -0.064 0.000 1.103 435 T HN 0.653 nan 8.240 nan 0.000 0.486 436 L N 1.520 122.660 121.223 -0.140 0.000 2.298 436 L HA 0.635 4.975 4.340 0.001 0.000 0.268 436 L C 0.754 177.574 176.870 -0.085 0.000 1.010 436 L CA -1.418 53.356 54.840 -0.109 0.000 0.812 436 L CB 1.705 43.720 42.059 -0.073 0.000 1.331 436 L HN 0.979 nan 8.230 nan 0.000 0.450 437 S N -0.882 114.799 115.700 -0.031 0.000 2.544 437 S HA -0.046 4.425 4.470 0.001 0.000 0.290 437 S C 0.666 175.291 174.600 0.042 0.000 1.276 437 S CA -0.357 57.842 58.200 -0.001 0.000 1.075 437 S CB 0.409 63.617 63.200 0.015 0.000 0.849 437 S HN 0.723 nan 8.310 nan 0.000 0.494 438 D N 1.746 122.165 120.400 0.032 0.000 2.315 438 D HA -0.233 4.408 4.640 0.001 0.000 0.211 438 D C 0.838 177.281 176.300 0.238 0.000 0.977 438 D CA 1.345 55.420 54.000 0.124 0.000 0.894 438 D CB -0.445 40.397 40.800 0.070 0.000 0.910 438 D HN 0.704 nan 8.370 nan 0.000 0.490 439 D N -0.361 120.116 120.400 0.129 0.000 2.349 439 D HA -0.018 4.623 4.640 0.001 0.000 0.224 439 D C 0.463 176.811 176.300 0.079 0.000 1.029 439 D CA 0.281 54.335 54.000 0.089 0.000 0.879 439 D CB 0.264 41.094 40.800 0.051 0.000 0.906 439 D HN 0.276 nan 8.370 nan 0.000 0.528 440 S N -0.655 115.128 115.700 0.138 0.000 2.690 440 S HA 0.175 4.646 4.470 0.001 0.000 0.285 440 S C 0.848 175.461 174.600 0.023 0.000 1.135 440 S CA -0.290 57.973 58.200 0.104 0.000 1.020 440 S CB 0.930 64.210 63.200 0.133 0.000 1.159 440 S HN 0.106 nan 8.310 nan 0.000 0.534 441 D N -1.694 118.717 120.400 0.018 0.000 2.349 441 D HA -0.011 4.630 4.640 0.001 0.000 0.224 441 D C 0.328 176.640 176.300 0.020 0.000 1.029 441 D CA 0.296 54.261 54.000 -0.059 0.000 0.879 441 D CB -1.285 39.521 40.800 0.010 0.000 0.906 441 D HN 0.862 nan 8.370 nan 0.000 0.528 442 H N -1.340 117.739 119.070 0.015 0.000 2.899 442 H HA -0.171 4.386 4.556 0.001 0.000 0.282 442 H C -0.507 174.780 175.328 -0.067 0.000 1.198 442 H CA 0.493 56.497 56.048 -0.074 0.000 1.140 442 H CB -1.669 28.014 29.762 -0.131 0.000 1.317 442 H HN 0.364 nan 8.280 nan 0.000 0.375 443 Q N -0.023 119.884 119.800 0.178 0.000 2.423 443 Q HA 0.645 4.986 4.340 0.001 0.000 0.278 443 Q C -0.641 175.517 176.000 0.264 0.000 1.097 443 Q CA -0.868 55.040 55.803 0.176 0.000 0.809 443 Q CB 2.578 31.382 28.738 0.110 0.000 1.391 443 Q HN 0.226 nan 8.270 nan 0.000 0.428 444 F N -1.278 118.677 119.950 0.009 0.000 2.789 444 F HA 0.692 5.219 4.527 0.001 0.000 0.319 444 F C -2.119 173.660 175.800 -0.035 0.000 1.168 444 F CA -1.351 56.637 58.000 -0.018 0.000 0.934 444 F CB 0.933 39.910 39.000 -0.039 0.000 1.375 444 F HN 0.312 nan 8.300 nan 0.000 0.480 445 L N 2.865 124.084 121.223 -0.008 0.000 2.317 445 L HA 0.564 4.905 4.340 0.001 0.000 0.281 445 L C -0.325 176.456 176.870 -0.147 0.000 1.024 445 L CA -0.932 53.822 54.840 -0.144 0.000 0.810 445 L CB 1.636 43.681 42.059 -0.024 0.000 1.240 445 L HN 0.574 nan 8.230 nan 0.000 0.427 446 L N 1.450 122.505 121.223 -0.280 0.000 2.468 446 L HA 0.307 4.648 4.340 0.001 0.000 0.254 446 L C 1.604 178.395 176.870 -0.131 0.000 1.171 446 L CA -0.215 54.478 54.840 -0.244 0.000 0.809 446 L CB 0.898 42.752 42.059 -0.342 0.000 1.155 446 L HN 0.825 nan 8.230 nan 0.000 0.473 447 A N 1.209 123.962 122.820 -0.111 0.000 2.024 447 A HA -0.188 4.132 4.320 0.001 0.000 0.220 447 A C 1.481 179.007 177.584 -0.096 0.000 1.164 447 A CA 1.832 53.818 52.037 -0.085 0.000 0.643 447 A CB -0.847 18.106 19.000 -0.078 0.000 0.806 447 A HN 0.917 nan 8.150 nan 0.000 0.451 448 N N -0.843 117.787 118.700 -0.116 0.000 2.434 448 N HA 0.024 4.765 4.740 0.001 0.000 0.196 448 N C 0.340 175.757 175.510 -0.156 0.000 1.183 448 N CA 0.727 53.691 53.050 -0.144 0.000 0.849 448 N CB -0.417 37.983 38.487 -0.144 0.000 0.992 448 N HN 0.630 nan 8.380 nan 0.000 0.460 449 Q N -2.414 117.328 119.800 -0.097 0.000 2.324 449 Q HA -0.148 4.193 4.340 0.001 0.000 0.200 449 Q C -0.843 175.181 176.000 0.040 0.000 0.645 449 Q CA 0.840 56.630 55.803 -0.022 0.000 1.377 449 Q CB -2.075 26.672 28.738 0.015 0.000 1.486 449 Q HN 0.284 nan 8.270 nan 0.000 0.796 450 V N 1.609 121.513 119.914 -0.017 0.000 2.655 450 V HA 0.061 4.182 4.120 0.001 0.000 0.300 450 V C 0.815 176.868 176.094 -0.068 0.000 1.044 450 V CA 0.112 62.452 62.300 0.065 0.000 1.095 450 V CB 1.404 33.278 31.823 0.085 0.000 0.952 450 V HN 0.084 nan 8.190 nan 0.000 0.485 451 V N 6.771 126.684 119.914 -0.001 0.000 2.427 451 V HA 0.284 4.404 4.120 0.001 0.000 0.268 451 V C 0.171 176.165 176.094 -0.166 0.000 1.046 451 V CA -0.014 62.228 62.300 -0.096 0.000 0.970 451 V CB 1.071 32.880 31.823 -0.024 0.000 1.001 451 V HN 0.741 nan 8.190 nan 0.000 0.476 452 V N 2.218 121.923 119.914 -0.348 0.000 3.019 452 V HA 0.663 4.784 4.120 0.001 0.000 0.317 452 V C -0.528 175.496 176.094 -0.117 0.000 1.094 452 V CA -1.050 61.091 62.300 -0.264 0.000 1.000 452 V CB 1.824 33.400 31.823 -0.411 0.000 1.060 452 V HN 0.850 nan 8.190 nan 0.000 0.443 453 H N 1.119 120.166 119.070 -0.039 0.000 2.463 453 H HA 0.843 5.399 4.556 0.001 0.000 0.332 453 H C -0.320 175.102 175.328 0.157 0.000 1.127 453 H CA 0.258 56.316 56.048 0.017 0.000 1.238 453 H CB 1.697 31.391 29.762 -0.114 0.000 1.478 453 H HN 1.278 nan 8.280 nan 0.000 0.499 454 A N 3.781 126.392 122.820 -0.348 0.000 2.408 454 A HA 0.395 4.716 4.320 0.001 0.000 0.295 454 A C -0.546 176.742 177.584 -0.493 0.000 1.040 454 A CA -0.713 51.247 52.037 -0.128 0.000 0.707 454 A CB 0.214 19.329 19.000 0.192 0.000 1.235 454 A HN 0.891 nan 8.150 nan 0.000 0.418 455 C N 1.695 120.816 119.300 -0.299 0.000 2.665 455 C HA 0.448 4.908 4.460 0.001 0.000 0.416 455 C C 1.535 176.243 174.990 -0.469 0.000 1.305 455 C CA 0.647 59.499 59.018 -0.278 0.000 1.903 455 C CB -0.341 27.355 27.740 -0.073 0.000 2.704 455 C HN 0.987 nan 8.230 nan 0.000 0.629 456 G N 1.577 109.839 108.800 -0.896 0.000 2.420 456 G HA2 0.529 4.490 3.960 0.001 0.000 0.284 456 G HA3 0.529 4.490 3.960 0.001 0.000 0.284 456 G C -0.872 173.851 174.900 -0.294 0.000 1.177 456 G CA -0.048 44.577 45.100 -0.791 0.000 0.841 456 G HN 0.850 nan 8.290 nan 0.000 0.527 457 E N 0.301 120.408 120.200 -0.155 0.000 2.390 457 E HA 0.348 4.699 4.350 0.001 0.000 0.277 457 E C -0.045 176.533 176.600 -0.036 0.000 0.939 457 E CA -0.833 55.524 56.400 -0.073 0.000 0.769 457 E CB 2.160 31.823 29.700 -0.061 0.000 1.251 457 E HN 0.493 nan 8.360 nan 0.000 0.450 698 L N 2.059 123.296 121.223 0.023 0.000 3.244 698 L HA -0.240 4.101 4.340 0.001 0.000 0.589 698 L C -0.616 176.263 176.870 0.015 0.000 1.005 698 L CA 1.585 56.432 54.840 0.012 0.000 1.258 698 L CB -0.602 41.461 42.059 0.006 0.000 1.311 698 L HN 0.759 nan 8.230 nan 0.000 0.677 699 E N 2.873 123.079 120.200 0.010 0.000 2.100 699 E HA 0.617 4.968 4.350 0.001 0.000 0.252 699 E C -0.592 176.032 176.600 0.039 0.000 1.526 699 E CA -0.298 56.117 56.400 0.026 0.000 0.947 699 E CB 0.114 29.857 29.700 0.073 0.000 1.510 699 E HN 0.823 nan 8.360 nan 0.000 0.472 700 G N 0.000 108.866 108.800 0.110 0.000 5.446 700 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 700 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 700 G CA 0.000 45.213 45.100 0.188 0.000 0.502 700 G HN 0.000 nan 8.290 nan 0.000 0.925