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 1ugq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNGVYDVGGT DGLGPINRPA DEPVFRAEWE KVAFAMFPAT FRAGFMGLDE DATA SEQUENCE FRFGIEQMNP AEYLESPYYW HWIRTYIHHG VRTGKIDLEE LERRTQYYRE DATA SEQUENCE NPDAPLPEHE QKPELIEFVN QAVYGGLPAS REVDRPPKFK EGDVVRFSTA DATA SEQUENCE SPKGHARRAR YVRGKTGTVV KHHGAYIYPD TAGNGLGECP EHLYTVRFTA DATA SEQUENCE QELWGPEGDP NSSVYYDCWE PYIELVDT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.396 176.300 0.161 0.000 1.140 1 M CA 0.000 55.395 55.300 0.158 0.000 0.988 1 M CB 0.000 32.754 32.600 0.256 0.000 1.302 2 N N 1.066 119.822 118.700 0.092 0.000 3.243 2 N HA 0.291 5.030 4.740 -0.001 0.000 0.310 2 N C 0.109 175.647 175.510 0.046 0.000 1.313 2 N CA -0.248 52.825 53.050 0.038 0.000 1.204 2 N CB 0.423 38.919 38.487 0.014 0.000 1.483 2 N HN 0.727 nan 8.380 nan 0.000 0.553 3 G N -0.614 108.260 108.800 0.123 0.000 2.507 3 G HA2 0.138 4.097 3.960 -0.001 0.000 0.271 3 G HA3 0.138 4.097 3.960 -0.001 0.000 0.271 3 G C 1.191 176.059 174.900 -0.053 0.000 1.189 3 G CA -0.596 44.592 45.100 0.147 0.000 0.859 3 G HN 0.118 nan 8.290 nan 0.000 0.542 4 V N 1.318 121.222 119.914 -0.016 0.000 2.594 4 V HA -0.211 3.908 4.120 -0.001 0.000 0.253 4 V C 2.312 178.336 176.094 -0.115 0.000 1.069 4 V CA 2.121 64.391 62.300 -0.050 0.000 1.082 4 V CB -1.324 30.506 31.823 0.013 0.000 0.680 4 V HN 0.840 nan 8.190 nan 0.000 0.469 5 Y N 1.253 121.418 120.300 -0.224 0.000 2.315 5 Y HA -0.154 4.396 4.550 -0.001 0.000 0.288 5 Y C 1.280 177.183 175.900 0.004 0.000 1.154 5 Y CA 1.160 59.076 58.100 -0.306 0.000 1.229 5 Y CB -0.655 37.443 38.460 -0.604 0.000 0.980 5 Y HN 0.345 nan 8.280 nan 0.000 0.540 6 D N 1.757 121.486 120.400 -1.119 0.000 2.600 6 D HA 0.010 4.649 4.640 -0.001 0.000 0.226 6 D C 1.272 177.442 176.300 -0.216 0.000 1.119 6 D CA 0.339 53.908 54.000 -0.719 0.000 1.051 6 D CB 0.211 40.578 40.800 -0.722 0.000 1.106 6 D HN 0.339 nan 8.370 nan 0.000 0.491 7 V N 1.072 120.949 119.914 -0.062 0.000 3.306 7 V HA 0.314 4.434 4.120 -0.001 0.000 0.264 7 V C 1.276 177.377 176.094 0.011 0.000 1.149 7 V CA 0.231 62.538 62.300 0.012 0.000 1.143 7 V CB -0.832 31.038 31.823 0.078 0.000 0.767 7 V HN 0.365 nan 8.190 nan 0.000 0.476 8 G N 0.594 109.419 108.800 0.042 0.000 2.192 8 G HA2 0.401 4.360 3.960 -0.001 0.000 0.258 8 G HA3 0.401 4.360 3.960 -0.001 0.000 0.258 8 G C 1.187 176.021 174.900 -0.111 0.000 1.185 8 G CA 0.472 45.529 45.100 -0.072 0.000 0.976 8 G HN 1.634 nan 8.290 nan 0.000 0.446 9 G N 1.918 110.598 108.800 -0.201 0.000 2.217 9 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.246 9 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.246 9 G C 0.687 175.480 174.900 -0.179 0.000 0.990 9 G CA 0.451 45.398 45.100 -0.256 0.000 0.627 9 G HN 1.073 nan 8.290 nan 0.000 0.522 10 T N 2.486 116.982 114.554 -0.097 0.000 2.916 10 T HA 0.453 4.802 4.350 -0.001 0.000 0.303 10 T C -0.031 174.611 174.700 -0.096 0.000 1.025 10 T CA 0.325 62.386 62.100 -0.066 0.000 1.142 10 T CB 1.115 69.967 68.868 -0.026 0.000 0.947 10 T HN 0.280 nan 8.240 nan 0.000 0.544 11 D N 0.984 121.334 120.400 -0.083 0.000 2.268 11 D HA 0.504 5.143 4.640 -0.001 0.000 0.249 11 D C 1.252 177.521 176.300 -0.051 0.000 1.008 11 D CA 0.086 54.034 54.000 -0.086 0.000 0.939 11 D CB 1.503 42.251 40.800 -0.087 0.000 1.170 11 D HN 0.753 nan 8.370 nan 0.000 0.468 12 G N 0.214 108.985 108.800 -0.049 0.000 2.159 12 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.256 12 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.256 12 G C 0.813 175.702 174.900 -0.019 0.000 0.977 12 G CA -0.080 45.002 45.100 -0.030 0.000 0.652 12 G HN 0.384 nan 8.290 nan 0.000 0.531 13 L N 0.719 121.930 121.223 -0.020 0.000 2.478 13 L HA 0.479 4.818 4.340 -0.001 0.000 0.223 13 L C 1.884 178.749 176.870 -0.008 0.000 1.140 13 L CA 1.857 56.694 54.840 -0.005 0.000 0.842 13 L CB -1.022 41.038 42.059 0.002 0.000 0.953 13 L HN 1.644 nan 8.230 nan 0.000 0.452 14 G N -0.421 108.368 108.800 -0.019 0.000 2.710 14 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.668 14 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.668 14 G C -2.258 172.629 174.900 -0.023 0.000 1.320 14 G CA -0.560 44.529 45.100 -0.018 0.000 0.860 14 G HN 0.123 nan 8.290 nan 0.000 0.538 15 P HA 0.509 nan 4.420 nan 0.000 0.272 15 P C 0.297 177.584 177.300 -0.022 0.000 1.223 15 P CA -0.366 62.719 63.100 -0.024 0.000 0.784 15 P CB 0.604 32.291 31.700 -0.022 0.000 0.923 16 I N 1.890 122.445 120.570 -0.026 0.000 2.588 16 I HA -0.014 4.155 4.170 -0.001 0.000 0.283 16 I C 1.039 177.140 176.117 -0.026 0.000 1.119 16 I CA -0.032 61.253 61.300 -0.026 0.000 1.419 16 I CB -0.028 37.954 38.000 -0.030 0.000 1.394 16 I HN 0.384 nan 8.210 nan 0.000 0.562 17 N N 6.554 125.237 118.700 -0.027 0.000 2.462 17 N HA 0.266 5.006 4.740 -0.001 0.000 0.242 17 N C -0.734 174.754 175.510 -0.036 0.000 1.010 17 N CA -0.476 52.557 53.050 -0.028 0.000 0.939 17 N CB 0.494 38.967 38.487 -0.024 0.000 1.127 17 N HN 0.490 nan 8.380 nan 0.000 0.509 18 R N 4.006 124.485 120.500 -0.035 0.000 2.521 18 R HA 0.454 4.793 4.340 -0.001 0.000 0.295 18 R C -2.449 173.828 176.300 -0.038 0.000 1.183 18 R CA -1.337 54.738 56.100 -0.042 0.000 0.957 18 R CB 0.630 30.905 30.300 -0.041 0.000 1.171 18 R HN 0.456 nan 8.270 nan 0.000 0.494 19 P HA 0.184 nan 4.420 nan 0.000 0.272 19 P C 0.264 177.541 177.300 -0.038 0.000 1.230 19 P CA -0.300 62.778 63.100 -0.036 0.000 0.788 19 P CB 1.051 32.728 31.700 -0.038 0.000 0.949 20 A N 0.371 123.172 122.820 -0.033 0.000 1.940 20 A HA -0.090 4.229 4.320 -0.001 0.000 0.219 20 A C 0.735 178.296 177.584 -0.038 0.000 1.176 20 A CA 1.885 53.902 52.037 -0.032 0.000 0.631 20 A CB -0.669 18.314 19.000 -0.027 0.000 0.814 20 A HN 0.706 nan 8.150 nan 0.000 0.446 21 D N -2.650 117.725 120.400 -0.042 0.000 2.623 21 D HA 0.460 5.099 4.640 -0.001 0.000 0.241 21 D C -1.361 174.906 176.300 -0.055 0.000 1.241 21 D CA -0.227 53.743 54.000 -0.050 0.000 0.788 21 D CB 1.043 41.817 40.800 -0.043 0.000 1.413 21 D HN 0.440 nan 8.370 nan 0.000 0.429 22 E N 0.689 120.847 120.200 -0.070 0.000 2.412 22 E HA 0.604 4.953 4.350 -0.001 0.000 0.279 22 E C -2.674 173.868 176.600 -0.097 0.000 0.984 22 E CA -1.554 54.800 56.400 -0.077 0.000 0.788 22 E CB 1.822 31.468 29.700 -0.089 0.000 1.277 22 E HN 0.215 nan 8.360 nan 0.000 0.455 23 P HA 0.111 nan 4.420 nan 0.000 0.276 23 P C 0.844 178.023 177.300 -0.201 0.000 1.252 23 P CA -0.598 62.433 63.100 -0.114 0.000 0.802 23 P CB 1.401 33.059 31.700 -0.069 0.000 1.035 24 V N -0.049 119.686 119.914 -0.298 0.000 2.343 24 V HA -0.123 3.996 4.120 -0.001 0.000 0.247 24 V C 0.905 176.542 176.094 -0.761 0.000 1.051 24 V CA 1.529 63.476 62.300 -0.589 0.000 1.036 24 V CB -0.873 30.486 31.823 -0.774 0.000 0.654 24 V HN 0.424 nan 8.190 nan 0.000 0.451 25 F N -0.709 119.144 119.950 -0.163 0.000 2.449 25 F HA 0.480 5.007 4.527 -0.001 0.000 0.342 25 F C 1.159 176.857 175.800 -0.170 0.000 1.127 25 F CA -0.705 57.174 58.000 -0.202 0.000 0.975 25 F CB 1.426 40.282 39.000 -0.240 0.000 1.146 25 F HN -0.258 nan 8.300 nan 0.000 0.444 26 R N 1.896 122.384 120.500 -0.020 0.000 2.236 26 R HA 0.348 4.687 4.340 -0.001 0.000 0.208 26 R C 0.168 176.443 176.300 -0.042 0.000 1.036 26 R CA 0.435 56.513 56.100 -0.037 0.000 1.001 26 R CB 0.216 30.498 30.300 -0.030 0.000 0.896 26 R HN 0.606 nan 8.270 nan 0.000 0.464 27 A N -0.236 122.502 122.820 -0.137 0.000 2.612 27 A HA 0.288 4.607 4.320 -0.001 0.000 0.293 27 A C -0.086 177.373 177.584 -0.208 0.000 1.075 27 A CA -0.767 51.198 52.037 -0.120 0.000 0.680 27 A CB 1.318 20.298 19.000 -0.033 0.000 1.279 27 A HN -0.088 nan 8.150 nan 0.000 0.411 28 E N 0.794 120.952 120.200 -0.071 0.000 2.118 28 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 28 E C 1.786 178.334 176.600 -0.087 0.000 0.992 28 E CA 1.954 58.307 56.400 -0.079 0.000 0.804 28 E CB -0.174 29.527 29.700 0.002 0.000 0.741 28 E HN 0.882 nan 8.360 nan 0.000 0.458 29 W N 1.448 122.737 121.300 -0.020 0.000 2.392 29 W HA -0.098 4.561 4.660 -0.001 0.000 0.279 29 W C 1.148 177.656 176.519 -0.018 0.000 1.225 29 W CA 0.739 58.083 57.345 -0.001 0.000 1.233 29 W CB -0.655 28.837 29.460 0.053 0.000 1.122 29 W HN 0.042 nan 8.180 nan 0.000 0.561 30 E N 1.266 120.918 120.200 -0.913 0.000 2.106 30 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 30 E C 2.146 178.298 176.600 -0.746 0.000 0.984 30 E CA 1.382 57.206 56.400 -0.959 0.000 0.806 30 E CB -0.197 29.021 29.700 -0.804 0.000 0.750 30 E HN 0.350 nan 8.360 nan 0.000 0.458 31 K N 0.547 120.494 120.400 -0.754 0.000 2.057 31 K HA -0.113 4.207 4.320 -0.001 0.000 0.207 31 K C 2.234 178.603 176.600 -0.384 0.000 1.049 31 K CA 1.140 56.867 56.287 -0.934 0.000 0.931 31 K CB -0.103 31.955 32.500 -0.737 0.000 0.714 31 K HN -0.026 nan 8.250 nan 0.000 0.440 32 V N 1.548 121.348 119.914 -0.190 0.000 2.295 32 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 32 V C 2.415 178.552 176.094 0.072 0.000 1.049 32 V CA 2.079 64.360 62.300 -0.031 0.000 1.024 32 V CB -0.805 31.046 31.823 0.047 0.000 0.648 32 V HN 0.366 nan 8.190 nan 0.000 0.447 33 A N -0.345 122.567 122.820 0.153 0.000 1.917 33 A HA -0.280 4.039 4.320 -0.001 0.000 0.219 33 A C 2.132 180.002 177.584 0.477 0.000 1.182 33 A CA 2.278 54.550 52.037 0.391 0.000 0.633 33 A CB -0.776 18.483 19.000 0.432 0.000 0.819 33 A HN 0.519 nan 8.150 nan 0.000 0.448 34 F N 0.952 120.859 119.950 -0.072 0.000 2.102 34 F HA -0.064 4.462 4.527 -0.001 0.000 0.298 34 F C 2.522 178.528 175.800 0.343 0.000 1.105 34 F CA 1.222 59.293 58.000 0.118 0.000 1.239 34 F CB -0.649 38.213 39.000 -0.230 0.000 0.991 34 F HN 0.231 nan 8.300 nan 0.000 0.474 35 A N 0.026 122.873 122.820 0.045 0.000 2.067 35 A HA -0.165 4.155 4.320 -0.001 0.000 0.219 35 A C 2.232 179.784 177.584 -0.054 0.000 1.158 35 A CA 1.552 53.549 52.037 -0.068 0.000 0.661 35 A CB -0.870 18.105 19.000 -0.041 0.000 0.801 35 A HN 0.521 nan 8.150 nan 0.000 0.452 36 M N -1.754 117.842 119.600 -0.006 0.000 2.460 36 M HA -0.036 4.443 4.480 -0.001 0.000 0.263 36 M C 1.856 178.002 176.300 -0.256 0.000 1.071 36 M CA 1.118 56.269 55.300 -0.249 0.000 1.096 36 M CB -0.383 31.928 32.600 -0.481 0.000 1.408 36 M HN 0.666 nan 8.290 nan 0.000 0.463 37 F N 2.755 122.677 119.950 -0.047 0.000 2.031 37 F HA -0.141 4.385 4.527 -0.001 0.000 0.295 37 F C -0.656 175.095 175.800 -0.081 0.000 1.133 37 F CA 1.403 59.392 58.000 -0.018 0.000 1.188 37 F CB -1.191 37.710 39.000 -0.165 0.000 0.974 37 F HN 0.022 nan 8.300 nan 0.000 0.473 38 P HA -0.155 nan 4.420 nan 0.000 0.220 38 P C 1.209 178.448 177.300 -0.103 0.000 1.148 38 P CA 2.082 64.995 63.100 -0.312 0.000 0.803 38 P CB -0.343 31.278 31.700 -0.132 0.000 0.782 39 A N 0.937 123.647 122.820 -0.183 0.000 1.858 39 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 39 A C 2.404 179.789 177.584 -0.331 0.000 1.190 39 A CA 2.936 54.825 52.037 -0.248 0.000 0.617 39 A CB -1.955 16.888 19.000 -0.261 0.000 0.827 39 A HN 0.375 nan 8.150 nan 0.000 0.443 40 T N -3.327 110.965 114.554 -0.437 0.000 2.904 40 T HA -0.110 4.240 4.350 -0.001 0.000 0.267 40 T C 1.699 176.302 174.700 -0.162 0.000 1.059 40 T CA 1.365 63.102 62.100 -0.606 0.000 1.137 40 T CB -0.488 67.880 68.868 -0.833 0.000 0.879 40 T HN 0.315 nan 8.240 nan 0.000 0.467 41 F N 2.411 122.222 119.950 -0.232 0.000 2.102 41 F HA 0.091 4.618 4.527 -0.001 0.000 0.298 41 F C 2.738 178.443 175.800 -0.158 0.000 1.105 41 F CA 1.319 59.223 58.000 -0.160 0.000 1.239 41 F CB -0.270 38.539 39.000 -0.320 0.000 0.991 41 F HN -0.021 nan 8.300 nan 0.000 0.474 42 R N 0.313 120.697 120.500 -0.193 0.000 2.120 42 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 42 R C 2.002 178.099 176.300 -0.339 0.000 1.123 42 R CA 1.170 56.972 56.100 -0.497 0.000 0.975 42 R CB -0.533 29.149 30.300 -1.029 0.000 0.866 42 R HN 0.357 nan 8.270 nan 0.000 0.446 43 A N -0.407 122.293 122.820 -0.201 0.000 2.235 43 A HA 0.188 4.507 4.320 -0.001 0.000 0.208 43 A C 1.311 178.922 177.584 0.046 0.000 1.172 43 A CA 0.756 52.773 52.037 -0.034 0.000 0.786 43 A CB -0.195 18.870 19.000 0.107 0.000 0.804 43 A HN 0.573 nan 8.150 nan 0.000 0.479 44 G N -2.116 106.652 108.800 -0.054 0.000 2.136 44 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.242 44 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.242 44 G C 0.488 175.416 174.900 0.047 0.000 0.989 44 G CA 0.435 45.491 45.100 -0.074 0.000 0.682 44 G HN 0.322 nan 8.290 nan 0.000 0.522 45 F N -0.011 119.878 119.950 -0.102 0.000 2.134 45 F HA 0.295 4.822 4.527 -0.001 0.000 0.299 45 F C 1.834 177.592 175.800 -0.071 0.000 1.097 45 F CA 2.137 60.126 58.000 -0.018 0.000 1.264 45 F CB -0.018 39.021 39.000 0.064 0.000 1.001 45 F HN 0.500 nan 8.300 nan 0.000 0.479 46 M N -2.050 117.602 119.600 0.086 0.000 2.956 46 M HA 0.500 4.979 4.480 -0.001 0.000 0.272 46 M C -0.601 175.717 176.300 0.031 0.000 1.132 46 M CA -0.533 54.718 55.300 -0.081 0.000 0.805 46 M CB 0.722 33.069 32.600 -0.421 0.000 1.639 46 M HN -0.068 nan 8.290 nan 0.000 0.520 47 G N 0.384 109.223 108.800 0.066 0.000 2.613 47 G HA2 0.544 4.504 3.960 -0.001 0.000 0.303 47 G HA3 0.544 4.504 3.960 -0.001 0.000 0.303 47 G C 0.166 175.259 174.900 0.322 0.000 1.312 47 G CA -0.402 44.853 45.100 0.258 0.000 1.036 47 G HN 0.808 nan 8.290 nan 0.000 0.513 48 L N -0.332 121.089 121.223 0.329 0.000 2.012 48 L HA -0.037 4.303 4.340 -0.001 0.000 0.210 48 L C 2.179 179.144 176.870 0.158 0.000 1.073 48 L CA 2.513 57.472 54.840 0.199 0.000 0.748 48 L CB -0.763 41.370 42.059 0.125 0.000 0.891 48 L HN 0.632 nan 8.230 nan 0.000 0.431 49 D N -0.813 119.645 120.400 0.098 0.000 2.117 49 D HA -0.190 4.449 4.640 -0.001 0.000 0.197 49 D C 2.012 178.197 176.300 -0.192 0.000 0.987 49 D CA 1.570 55.543 54.000 -0.044 0.000 0.829 49 D CB -0.071 40.726 40.800 -0.005 0.000 0.961 49 D HN 0.485 nan 8.370 nan 0.000 0.460 50 E N -0.301 119.883 120.200 -0.027 0.000 2.110 50 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 50 E C 1.698 178.375 176.600 0.128 0.000 0.988 50 E CA 0.368 56.796 56.400 0.046 0.000 0.804 50 E CB -0.160 29.522 29.700 -0.029 0.000 0.745 50 E HN 0.281 nan 8.360 nan 0.000 0.458 51 F N 1.934 121.847 119.950 -0.060 0.000 2.091 51 F HA -0.251 4.275 4.527 -0.001 0.000 0.299 51 F C 2.173 177.933 175.800 -0.066 0.000 1.103 51 F CA 1.723 59.707 58.000 -0.027 0.000 1.228 51 F CB 0.031 39.002 39.000 -0.047 0.000 0.984 51 F HN -0.195 nan 8.300 nan 0.000 0.477 52 R N -1.043 119.527 120.500 0.118 0.000 2.081 52 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 52 R C 2.203 178.421 176.300 -0.137 0.000 1.131 52 R CA 1.596 57.690 56.100 -0.010 0.000 0.960 52 R CB -0.847 29.500 30.300 0.079 0.000 0.856 52 R HN 0.357 nan 8.270 nan 0.000 0.436 53 F N 1.104 120.831 119.950 -0.373 0.000 2.171 53 F HA -0.037 4.490 4.527 -0.001 0.000 0.300 53 F C 2.080 177.676 175.800 -0.339 0.000 1.090 53 F CA 1.394 59.214 58.000 -0.299 0.000 1.293 53 F CB -0.830 38.026 39.000 -0.240 0.000 1.013 53 F HN 0.000 nan 8.300 nan 0.000 0.486 54 G N 0.648 109.217 108.800 -0.384 0.000 2.418 54 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.217 54 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.217 54 G C 1.897 176.405 174.900 -0.654 0.000 1.158 54 G CA 1.084 45.724 45.100 -0.766 0.000 0.771 54 G HN 0.453 nan 8.290 nan 0.000 0.545 55 I N 0.537 120.808 120.570 -0.499 0.000 2.315 55 I HA -0.100 4.070 4.170 -0.001 0.000 0.248 55 I C 2.599 178.465 176.117 -0.417 0.000 1.117 55 I CA 0.979 62.047 61.300 -0.388 0.000 1.404 55 I CB -0.257 37.595 38.000 -0.248 0.000 1.071 55 I HN 0.256 nan 8.210 nan 0.000 0.419 56 E N 0.644 120.542 120.200 -0.504 0.000 2.265 56 E HA -0.227 4.122 4.350 -0.001 0.000 0.196 56 E C 1.641 178.003 176.600 -0.396 0.000 0.996 56 E CA 0.752 56.789 56.400 -0.605 0.000 0.832 56 E CB -0.070 29.227 29.700 -0.672 0.000 0.756 56 E HN 0.592 nan 8.360 nan 0.000 0.491 57 Q N -0.057 119.452 119.800 -0.484 0.000 2.320 57 Q HA 0.136 4.475 4.340 -0.001 0.000 0.201 57 Q C 0.338 176.163 176.000 -0.291 0.000 0.910 57 Q CA -0.148 55.402 55.803 -0.421 0.000 0.946 57 Q CB 0.223 28.568 28.738 -0.656 0.000 1.062 57 Q HN 0.285 nan 8.270 nan 0.000 0.503 58 M N 0.921 120.363 119.600 -0.264 0.000 2.207 58 M HA -0.015 4.464 4.480 -0.001 0.000 0.311 58 M C 0.432 176.691 176.300 -0.068 0.000 1.127 58 M CA 0.131 55.343 55.300 -0.146 0.000 1.181 58 M CB 0.271 32.809 32.600 -0.104 0.000 1.409 58 M HN 0.113 nan 8.290 nan 0.000 0.461 59 N N 1.575 120.274 118.700 -0.001 0.000 2.452 59 N HA 0.033 4.773 4.740 -0.001 0.000 0.266 59 N C -2.096 173.451 175.510 0.061 0.000 1.209 59 N CA -1.202 51.865 53.050 0.029 0.000 0.929 59 N CB 0.918 39.438 38.487 0.055 0.000 1.063 59 N HN 0.229 nan 8.380 nan 0.000 0.472 60 P HA -0.188 nan 4.420 nan 0.000 0.216 60 P C 0.739 178.125 177.300 0.142 0.000 1.153 60 P CA 1.291 64.445 63.100 0.091 0.000 0.858 60 P CB 0.122 31.855 31.700 0.055 0.000 0.789 61 A N -0.294 122.585 122.820 0.099 0.000 1.933 61 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 61 A C 2.330 179.979 177.584 0.109 0.000 1.175 61 A CA 1.783 53.875 52.037 0.091 0.000 0.628 61 A CB -1.244 17.792 19.000 0.060 0.000 0.814 61 A HN 0.201 nan 8.150 nan 0.000 0.444 62 E N -1.633 118.641 120.200 0.122 0.000 2.072 62 E HA -0.213 4.137 4.350 -0.001 0.000 0.191 62 E C 1.844 178.556 176.600 0.188 0.000 0.985 62 E CA 1.250 57.740 56.400 0.150 0.000 0.801 62 E CB -0.309 29.501 29.700 0.183 0.000 0.750 62 E HN 0.725 nan 8.360 nan 0.000 0.452 63 Y N 1.201 121.511 120.300 0.017 0.000 2.128 63 Y HA -0.209 4.341 4.550 -0.001 0.000 0.284 63 Y C 1.922 177.856 175.900 0.058 0.000 1.154 63 Y CA 1.700 59.727 58.100 -0.120 0.000 1.149 63 Y CB -0.204 38.150 38.460 -0.177 0.000 0.976 63 Y HN 0.020 nan 8.280 nan 0.000 0.505 64 L N -0.055 121.264 121.223 0.161 0.000 2.191 64 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 64 L C 1.580 178.478 176.870 0.047 0.000 1.103 64 L CA 1.727 56.623 54.840 0.093 0.000 0.769 64 L CB -0.298 41.855 42.059 0.157 0.000 0.908 64 L HN 0.353 nan 8.230 nan 0.000 0.438 65 E N -1.324 118.920 120.200 0.073 0.000 2.601 65 E HA 0.079 4.429 4.350 -0.001 0.000 0.219 65 E C 0.530 177.181 176.600 0.085 0.000 0.964 65 E CA -0.062 56.376 56.400 0.063 0.000 1.050 65 E CB 0.741 30.469 29.700 0.046 0.000 1.068 65 E HN 0.347 nan 8.360 nan 0.000 0.496 66 S N 1.534 117.329 115.700 0.159 0.000 2.617 66 S HA 0.373 4.842 4.470 -0.001 0.000 0.269 66 S C -2.493 172.227 174.600 0.200 0.000 1.292 66 S CA -1.454 56.859 58.200 0.188 0.000 1.010 66 S CB 0.881 64.280 63.200 0.333 0.000 0.944 66 S HN -0.245 nan 8.310 nan 0.000 0.536 67 P HA 0.067 nan 4.420 nan 0.000 0.266 67 P C 0.324 177.653 177.300 0.049 0.000 1.195 67 P CA -0.210 63.013 63.100 0.204 0.000 0.768 67 P CB 0.114 32.083 31.700 0.448 0.000 0.838 68 Y N 3.711 123.809 120.300 -0.336 0.000 2.062 68 Y HA -0.339 4.210 4.550 -0.001 0.000 0.276 68 Y C 1.599 177.109 175.900 -0.650 0.000 1.189 68 Y CA 1.957 59.597 58.100 -0.765 0.000 1.130 68 Y CB -1.006 37.028 38.460 -0.710 0.000 0.959 68 Y HN 0.366 nan 8.280 nan 0.000 0.499 69 Y N -0.795 119.340 120.300 -0.276 0.000 2.569 69 Y HA -0.254 4.295 4.550 -0.001 0.000 0.293 69 Y C 2.404 178.423 175.900 0.199 0.000 1.144 69 Y CA 1.002 58.928 58.100 -0.290 0.000 1.321 69 Y CB -1.034 37.321 38.460 -0.176 0.000 0.982 69 Y HN 0.509 nan 8.280 nan 0.000 0.558 70 W N 0.529 122.006 121.300 0.294 0.000 2.402 70 W HA -0.190 4.470 4.660 -0.000 0.000 0.286 70 W C 1.389 178.040 176.519 0.221 0.000 1.221 70 W CA 1.822 59.308 57.345 0.235 0.000 1.257 70 W CB -0.389 29.148 29.460 0.129 0.000 1.120 70 W HN 0.339 nan 8.180 nan 0.000 0.551 71 H N -1.440 117.566 119.070 -0.106 0.000 2.352 71 H HA -0.236 4.319 4.556 -0.001 0.000 0.299 71 H C 2.003 177.178 175.328 -0.255 0.000 1.097 71 H CA 1.781 57.712 56.048 -0.194 0.000 1.311 71 H CB -0.726 28.997 29.762 -0.066 0.000 1.377 71 H HN 0.115 nan 8.280 nan 0.000 0.504 72 W N 1.027 122.109 121.300 -0.365 0.000 2.358 72 W HA -0.140 4.519 4.660 -0.001 0.000 0.303 72 W C 2.295 178.232 176.519 -0.969 0.000 1.208 72 W CA 0.321 57.312 57.345 -0.591 0.000 1.274 72 W CB -0.629 28.754 29.460 -0.128 0.000 1.138 72 W HN 0.182 nan 8.180 nan 0.000 0.515 73 I N 0.157 120.543 120.570 -0.307 0.000 2.226 73 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 73 I C 2.401 178.239 176.117 -0.466 0.000 1.100 73 I CA 1.379 62.515 61.300 -0.273 0.000 1.374 73 I CB -1.292 36.503 38.000 -0.341 0.000 1.057 73 I HN -0.005 nan 8.210 nan 0.000 0.413 74 R N 0.143 120.207 120.500 -0.726 0.000 2.091 74 R HA -0.163 4.177 4.340 -0.001 0.000 0.238 74 R C 2.285 178.397 176.300 -0.314 0.000 1.136 74 R CA 1.772 57.561 56.100 -0.518 0.000 0.959 74 R CB -1.298 28.704 30.300 -0.497 0.000 0.856 74 R HN 0.324 nan 8.270 nan 0.000 0.437 75 T N 0.083 114.383 114.554 -0.423 0.000 2.867 75 T HA -0.084 4.265 4.350 -0.001 0.000 0.268 75 T C 1.753 176.466 174.700 0.022 0.000 1.057 75 T CA 1.025 62.926 62.100 -0.333 0.000 1.136 75 T CB -0.147 68.304 68.868 -0.694 0.000 0.874 75 T HN 0.341 nan 8.240 nan 0.000 0.466 76 Y N 0.604 120.933 120.300 0.048 0.000 2.145 76 Y HA -0.044 4.506 4.550 -0.001 0.000 0.286 76 Y C 2.382 178.416 175.900 0.224 0.000 1.145 76 Y CA 0.750 58.960 58.100 0.184 0.000 1.148 76 Y CB -0.198 38.326 38.460 0.107 0.000 0.981 76 Y HN 0.195 nan 8.280 nan 0.000 0.507 77 I N -0.645 120.075 120.570 0.251 0.000 2.252 77 I HA -0.322 3.847 4.170 -0.001 0.000 0.245 77 I C 2.436 178.600 176.117 0.080 0.000 1.102 77 I CA 1.631 63.023 61.300 0.153 0.000 1.385 77 I CB -0.459 37.579 38.000 0.063 0.000 1.064 77 I HN 0.298 nan 8.210 nan 0.000 0.414 78 H N 0.662 119.684 119.070 -0.079 0.000 2.289 78 H HA -0.234 4.321 4.556 -0.001 0.000 0.296 78 H C 2.307 177.494 175.328 -0.235 0.000 1.091 78 H CA 2.141 58.054 56.048 -0.224 0.000 1.274 78 H CB -0.060 29.455 29.762 -0.412 0.000 1.364 78 H HN 0.312 nan 8.280 nan 0.000 0.490 79 H N -1.177 117.928 119.070 0.058 0.000 2.470 79 H HA 0.039 4.595 4.556 -0.001 0.000 0.289 79 H C 2.392 177.670 175.328 -0.083 0.000 1.033 79 H CA 0.889 56.947 56.048 0.016 0.000 1.331 79 H CB -0.479 29.419 29.762 0.227 0.000 1.414 79 H HN 0.609 nan 8.280 nan 0.000 0.545 80 G N 0.590 109.467 108.800 0.128 0.000 2.418 80 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.217 80 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.217 80 G C 1.888 176.695 174.900 -0.155 0.000 1.158 80 G CA 1.043 46.089 45.100 -0.090 0.000 0.771 80 G HN 0.257 nan 8.290 nan 0.000 0.545 81 V N 0.607 120.453 119.914 -0.113 0.000 2.323 81 V HA -0.096 4.024 4.120 -0.001 0.000 0.244 81 V C 2.733 178.720 176.094 -0.178 0.000 1.041 81 V CA 1.931 64.150 62.300 -0.135 0.000 1.025 81 V CB -0.484 31.259 31.823 -0.133 0.000 0.656 81 V HN 0.399 nan 8.190 nan 0.000 0.451 82 R N 0.878 121.229 120.500 -0.248 0.000 2.096 82 R HA -0.214 4.126 4.340 -0.001 0.000 0.240 82 R C 2.265 178.479 176.300 -0.142 0.000 1.139 82 R CA 2.335 58.304 56.100 -0.219 0.000 0.952 82 R CB -0.504 29.640 30.300 -0.260 0.000 0.854 82 R HN 0.678 nan 8.270 nan 0.000 0.436 83 T N -3.468 110.990 114.554 -0.161 0.000 3.113 83 T HA 0.181 4.531 4.350 -0.001 0.000 0.256 83 T C 1.239 175.831 174.700 -0.180 0.000 1.131 83 T CA 0.509 62.505 62.100 -0.173 0.000 1.074 83 T CB 0.421 69.138 68.868 -0.252 0.000 0.944 83 T HN 0.494 nan 8.240 nan 0.000 0.516 84 G N 1.771 110.468 108.800 -0.172 0.000 2.147 84 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.244 84 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.244 84 G C 0.644 175.451 174.900 -0.155 0.000 1.005 84 G CA 0.456 45.475 45.100 -0.136 0.000 0.713 84 G HN 0.578 nan 8.290 nan 0.000 0.515 85 K N -0.876 119.374 120.400 -0.249 0.000 2.379 85 K HA 0.319 4.638 4.320 -0.001 0.000 0.194 85 K C 0.615 177.143 176.600 -0.121 0.000 1.031 85 K CA 0.330 56.460 56.287 -0.262 0.000 1.037 85 K CB 0.609 32.741 32.500 -0.614 0.000 0.824 85 K HN 0.359 nan 8.250 nan 0.000 0.516 86 I N 1.469 121.986 120.570 -0.088 0.000 2.447 86 I HA 0.098 4.268 4.170 -0.001 0.000 0.287 86 I C -0.866 175.248 176.117 -0.004 0.000 1.023 86 I CA -0.858 60.447 61.300 0.010 0.000 1.083 86 I CB 1.747 39.795 38.000 0.080 0.000 1.245 86 I HN -0.013 nan 8.210 nan 0.000 0.434 87 D N 7.032 127.438 120.400 0.010 0.000 2.380 87 D HA 0.176 4.816 4.640 -0.001 0.000 0.230 87 D C 1.167 177.479 176.300 0.020 0.000 1.154 87 D CA -0.261 53.742 54.000 0.004 0.000 0.859 87 D CB 1.265 42.067 40.800 0.003 0.000 1.045 87 D HN 0.468 nan 8.370 nan 0.000 0.495 88 L N 3.305 124.536 121.223 0.013 0.000 2.013 88 L HA -0.240 4.100 4.340 -0.001 0.000 0.212 88 L C 1.944 178.833 176.870 0.032 0.000 1.073 88 L CA 1.320 56.175 54.840 0.026 0.000 0.753 88 L CB -0.045 42.023 42.059 0.014 0.000 0.890 88 L HN 0.403 nan 8.230 nan 0.000 0.432 89 E N -0.337 119.875 120.200 0.020 0.000 2.077 89 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 89 E C 1.930 178.545 176.600 0.025 0.000 0.989 89 E CA 1.120 57.532 56.400 0.020 0.000 0.800 89 E CB -0.104 29.601 29.700 0.009 0.000 0.746 89 E HN 0.318 nan 8.360 nan 0.000 0.452 90 E N 0.193 120.407 120.200 0.023 0.000 2.106 90 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 90 E C 1.806 178.435 176.600 0.048 0.000 0.984 90 E CA 0.500 56.915 56.400 0.025 0.000 0.806 90 E CB -0.269 29.442 29.700 0.019 0.000 0.750 90 E HN 0.219 nan 8.360 nan 0.000 0.458 91 L N 1.084 122.345 121.223 0.063 0.000 2.046 91 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 91 L C 1.869 178.800 176.870 0.102 0.000 1.077 91 L CA 1.960 56.856 54.840 0.094 0.000 0.747 91 L CB -0.479 41.639 42.059 0.098 0.000 0.896 91 L HN 0.172 nan 8.230 nan 0.000 0.432 92 E N -0.768 119.479 120.200 0.079 0.000 2.077 92 E HA -0.264 4.085 4.350 -0.001 0.000 0.193 92 E C 2.303 178.947 176.600 0.074 0.000 0.989 92 E CA 1.131 57.577 56.400 0.076 0.000 0.800 92 E CB -0.240 29.493 29.700 0.055 0.000 0.746 92 E HN 0.449 nan 8.360 nan 0.000 0.452 93 R N 1.170 121.704 120.500 0.057 0.000 2.073 93 R HA -0.122 4.217 4.340 -0.001 0.000 0.234 93 R C 2.281 178.624 176.300 0.070 0.000 1.134 93 R CA 1.339 57.467 56.100 0.046 0.000 0.952 93 R CB 0.023 30.333 30.300 0.015 0.000 0.850 93 R HN 0.058 nan 8.270 nan 0.000 0.433 94 R N -0.739 119.811 120.500 0.083 0.000 2.115 94 R HA -0.048 4.292 4.340 -0.001 0.000 0.230 94 R C 2.186 178.631 176.300 0.241 0.000 1.111 94 R CA 1.691 57.868 56.100 0.129 0.000 0.976 94 R CB -0.279 30.121 30.300 0.168 0.000 0.870 94 R HN 0.270 nan 8.270 nan 0.000 0.445 95 T N 1.036 115.715 114.554 0.209 0.000 2.708 95 T HA -0.203 4.146 4.350 -0.001 0.000 0.266 95 T C 1.760 176.557 174.700 0.161 0.000 1.037 95 T CA 1.558 63.785 62.100 0.210 0.000 1.146 95 T CB -0.167 68.790 68.868 0.150 0.000 0.865 95 T HN 0.182 nan 8.240 nan 0.000 0.435 96 Q N 0.201 120.070 119.800 0.115 0.000 2.084 96 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 96 Q C 1.932 177.972 176.000 0.068 0.000 0.978 96 Q CA 1.523 57.372 55.803 0.076 0.000 0.844 96 Q CB -0.693 28.081 28.738 0.061 0.000 0.898 96 Q HN 0.675 nan 8.270 nan 0.000 0.426 97 Y N -0.365 119.900 120.300 -0.059 0.000 2.128 97 Y HA -0.272 4.277 4.550 -0.001 0.000 0.284 97 Y C 1.486 177.285 175.900 -0.167 0.000 1.154 97 Y CA 2.034 60.036 58.100 -0.164 0.000 1.149 97 Y CB -0.504 37.769 38.460 -0.311 0.000 0.976 97 Y HN 0.268 nan 8.280 nan 0.000 0.505 98 Y N -0.312 119.979 120.300 -0.016 0.000 2.516 98 Y HA -0.061 4.488 4.550 -0.001 0.000 0.291 98 Y C 2.476 178.317 175.900 -0.097 0.000 1.131 98 Y CA 0.577 58.617 58.100 -0.100 0.000 1.281 98 Y CB -0.061 38.423 38.460 0.040 0.000 1.013 98 Y HN 0.018 nan 8.280 nan 0.000 0.554 99 R N 0.349 120.886 120.500 0.061 0.000 2.062 99 R HA -0.130 4.210 4.340 -0.001 0.000 0.229 99 R C 1.749 178.029 176.300 -0.033 0.000 1.128 99 R CA 1.613 57.724 56.100 0.017 0.000 0.960 99 R CB -0.201 30.106 30.300 0.012 0.000 0.855 99 R HN 0.476 nan 8.270 nan 0.000 0.432 100 E N 0.130 120.283 120.200 -0.080 0.000 2.216 100 E HA -0.017 4.333 4.350 -0.001 0.000 0.192 100 E C 0.084 176.590 176.600 -0.156 0.000 0.988 100 E CA 0.510 56.848 56.400 -0.103 0.000 0.834 100 E CB 0.181 29.822 29.700 -0.099 0.000 0.772 100 E HN 0.272 nan 8.360 nan 0.000 0.479 101 N N 1.089 119.634 118.700 -0.259 0.000 2.765 101 N HA 0.092 4.831 4.740 -0.001 0.000 0.277 101 N C -2.189 173.257 175.510 -0.105 0.000 1.750 101 N CA -0.858 52.030 53.050 -0.270 0.000 0.827 101 N CB 1.290 39.426 38.487 -0.584 0.000 1.200 101 N HN 0.038 nan 8.380 nan 0.000 0.494 102 P HA -0.109 nan 4.420 nan 0.000 0.217 102 P C 0.230 177.580 177.300 0.083 0.000 1.148 102 P CA 1.306 64.445 63.100 0.065 0.000 0.828 102 P CB 0.498 32.215 31.700 0.027 0.000 0.783 103 D N -0.590 119.842 120.400 0.054 0.000 2.340 103 D HA 0.210 4.849 4.640 -0.001 0.000 0.217 103 D C 0.857 177.216 176.300 0.099 0.000 1.081 103 D CA -0.044 53.994 54.000 0.064 0.000 0.842 103 D CB 0.023 40.846 40.800 0.039 0.000 0.934 103 D HN 0.128 nan 8.370 nan 0.000 0.511 104 A N 2.524 125.425 122.820 0.135 0.000 2.483 104 A HA 0.314 4.633 4.320 -0.001 0.000 0.238 104 A C -1.797 175.967 177.584 0.300 0.000 1.070 104 A CA -0.722 51.429 52.037 0.189 0.000 0.770 104 A CB -0.072 19.000 19.000 0.121 0.000 1.008 104 A HN -0.010 nan 8.150 nan 0.000 0.497 105 P HA 0.331 nan 4.420 nan 0.000 0.274 105 P C -0.536 176.941 177.300 0.296 0.000 1.246 105 P CA -0.251 62.980 63.100 0.219 0.000 0.795 105 P CB 0.568 32.362 31.700 0.155 0.000 1.006 106 L N 1.162 122.512 121.223 0.212 0.000 2.454 106 L HA 0.379 4.719 4.340 -0.001 0.000 0.256 106 L C -1.757 175.228 176.870 0.191 0.000 1.136 106 L CA -2.042 52.919 54.840 0.201 0.000 0.804 106 L CB -0.297 41.828 42.059 0.109 0.000 1.181 106 L HN 0.289 nan 8.230 nan 0.000 0.469 107 P HA 0.046 nan 4.420 nan 0.000 0.268 107 P C -0.897 176.535 177.300 0.221 0.000 1.205 107 P CA -0.313 62.871 63.100 0.141 0.000 0.771 107 P CB 0.336 32.089 31.700 0.088 0.000 0.858 108 E N 3.150 123.449 120.200 0.165 0.000 2.413 108 E HA 0.056 4.405 4.350 -0.001 0.000 0.263 108 E C 0.345 177.078 176.600 0.221 0.000 1.015 108 E CA 0.727 57.216 56.400 0.149 0.000 0.916 108 E CB 0.174 29.916 29.700 0.069 0.000 0.947 108 E HN 0.658 nan 8.360 nan 0.000 0.440 109 H N -0.785 118.296 119.070 0.018 0.000 3.068 109 H HA 0.255 4.810 4.556 -0.001 0.000 0.342 109 H C -0.909 174.424 175.328 0.009 0.000 1.284 109 H CA -0.996 55.059 56.048 0.012 0.000 1.181 109 H CB 0.631 30.400 29.762 0.012 0.000 1.898 109 H HN 0.501 nan 8.280 nan 0.000 0.540 110 E N 2.003 122.216 120.200 0.022 0.000 2.266 110 E HA 0.260 4.609 4.350 -0.001 0.000 0.277 110 E C -0.555 176.050 176.600 0.007 0.000 1.018 110 E CA -1.001 55.378 56.400 -0.035 0.000 0.840 110 E CB 1.361 31.062 29.700 0.002 0.000 1.082 110 E HN 0.380 nan 8.360 nan 0.000 0.395 111 Q N 1.826 121.607 119.800 -0.031 0.000 2.354 111 Q HA 0.241 4.580 4.340 -0.001 0.000 0.244 111 Q C -0.664 175.354 176.000 0.030 0.000 0.969 111 Q CA 0.097 55.911 55.803 0.019 0.000 0.885 111 Q CB 1.008 29.742 28.738 -0.006 0.000 1.241 111 Q HN 0.491 nan 8.270 nan 0.000 0.461 112 K N 2.539 122.963 120.400 0.040 0.000 2.535 112 K HA 0.247 4.567 4.320 -0.001 0.000 0.253 112 K C -1.804 174.815 176.600 0.031 0.000 0.953 112 K CA -1.653 54.652 56.287 0.029 0.000 0.863 112 K CB 2.085 34.599 32.500 0.024 0.000 1.111 112 K HN 0.229 nan 8.250 nan 0.000 0.431 113 P HA -0.204 nan 4.420 nan 0.000 0.218 113 P C 0.220 177.547 177.300 0.044 0.000 1.148 113 P CA 1.412 64.533 63.100 0.034 0.000 0.822 113 P CB 0.438 32.154 31.700 0.027 0.000 0.784 114 E N 0.408 120.631 120.200 0.039 0.000 2.153 114 E HA -0.117 4.233 4.350 -0.001 0.000 0.194 114 E C 2.251 178.898 176.600 0.078 0.000 0.988 114 E CA 0.872 57.302 56.400 0.051 0.000 0.811 114 E CB -1.229 28.486 29.700 0.025 0.000 0.746 114 E HN 0.289 nan 8.360 nan 0.000 0.466 115 L N 0.274 121.530 121.223 0.056 0.000 2.156 115 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 115 L C 1.993 178.936 176.870 0.123 0.000 1.095 115 L CA 0.498 55.381 54.840 0.073 0.000 0.770 115 L CB -0.348 41.725 42.059 0.024 0.000 0.914 115 L HN 0.186 nan 8.230 nan 0.000 0.439 116 I N 0.023 120.646 120.570 0.089 0.000 2.353 116 I HA -0.191 3.978 4.170 -0.001 0.000 0.248 116 I C 2.378 178.551 176.117 0.093 0.000 1.119 116 I CA 1.327 62.676 61.300 0.083 0.000 1.417 116 I CB -0.975 37.063 38.000 0.063 0.000 1.078 116 I HN 0.322 nan 8.210 nan 0.000 0.421 117 E N 0.419 120.678 120.200 0.099 0.000 2.085 117 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 117 E C 2.151 178.819 176.600 0.114 0.000 0.994 117 E CA 1.300 57.756 56.400 0.094 0.000 0.801 117 E CB -0.293 29.461 29.700 0.090 0.000 0.743 117 E HN 0.351 nan 8.360 nan 0.000 0.453 118 F N 1.199 121.149 119.950 0.001 0.000 2.102 118 F HA -0.233 4.294 4.527 -0.001 0.000 0.298 118 F C 2.150 177.933 175.800 -0.029 0.000 1.105 118 F CA 1.098 59.091 58.000 -0.012 0.000 1.239 118 F CB -0.367 38.619 39.000 -0.023 0.000 0.991 118 F HN -0.201 nan 8.300 nan 0.000 0.474 119 V N 1.066 121.008 119.914 0.048 0.000 2.255 119 V HA -0.376 3.744 4.120 -0.001 0.000 0.247 119 V C 2.267 178.291 176.094 -0.116 0.000 1.051 119 V CA 2.331 64.590 62.300 -0.069 0.000 1.018 119 V CB -0.834 31.004 31.823 0.025 0.000 0.641 119 V HN 0.381 nan 8.190 nan 0.000 0.445 120 N N -0.163 118.531 118.700 -0.009 0.000 2.120 120 N HA -0.191 4.548 4.740 -0.001 0.000 0.188 120 N C 1.903 177.438 175.510 0.041 0.000 1.024 120 N CA 1.455 54.553 53.050 0.079 0.000 0.852 120 N CB -0.357 38.215 38.487 0.141 0.000 1.003 120 N HN 0.606 nan 8.380 nan 0.000 0.424 121 Q N 0.353 120.121 119.800 -0.053 0.000 2.050 121 Q HA 0.023 4.362 4.340 -0.001 0.000 0.202 121 Q C 2.105 177.990 176.000 -0.191 0.000 0.980 121 Q CA 1.466 57.216 55.803 -0.087 0.000 0.840 121 Q CB -0.146 28.531 28.738 -0.102 0.000 0.898 121 Q HN 0.396 nan 8.270 nan 0.000 0.424 122 A N 0.342 122.928 122.820 -0.390 0.000 1.898 122 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 122 A C 2.334 179.738 177.584 -0.300 0.000 1.181 122 A CA 1.193 52.964 52.037 -0.443 0.000 0.620 122 A CB -0.624 17.936 19.000 -0.734 0.000 0.819 122 A HN 0.192 nan 8.150 nan 0.000 0.442 123 V N -1.540 118.189 119.914 -0.308 0.000 2.270 123 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 123 V C 2.330 178.175 176.094 -0.416 0.000 1.043 123 V CA 1.980 64.048 62.300 -0.386 0.000 1.014 123 V CB -0.936 30.553 31.823 -0.557 0.000 0.645 123 V HN 0.668 nan 8.190 nan 0.000 0.447 124 Y N 0.591 120.862 120.300 -0.048 0.000 2.490 124 Y HA 0.232 4.782 4.550 -0.001 0.000 0.285 124 Y C 2.319 178.196 175.900 -0.038 0.000 1.117 124 Y CA 0.743 58.824 58.100 -0.030 0.000 1.262 124 Y CB -0.609 37.838 38.460 -0.022 0.000 1.043 124 Y HN 0.249 nan 8.280 nan 0.000 0.553 125 G N -0.967 107.858 108.800 0.041 0.000 2.656 125 G HA2 0.396 4.355 3.960 -0.001 0.000 0.211 125 G HA3 0.396 4.355 3.960 -0.001 0.000 0.211 125 G C 0.808 175.690 174.900 -0.029 0.000 1.137 125 G CA 0.388 45.493 45.100 0.008 0.000 0.802 125 G HN 0.586 nan 8.290 nan 0.000 0.527 126 G N -0.506 108.247 108.800 -0.078 0.000 2.828 126 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.463 126 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.463 126 G C -0.326 174.516 174.900 -0.097 0.000 1.394 126 G CA -0.314 44.737 45.100 -0.083 0.000 0.862 126 G HN 0.736 nan 8.290 nan 0.000 0.540 127 L N 1.772 122.945 121.223 -0.084 0.000 2.556 127 L HA 0.303 4.642 4.340 -0.001 0.000 0.243 127 L C -1.522 175.352 176.870 0.006 0.000 1.331 127 L CA -1.358 53.443 54.840 -0.065 0.000 0.927 127 L CB 1.153 43.113 42.059 -0.164 0.000 1.219 127 L HN 0.576 nan 8.230 nan 0.000 0.490 128 P HA 0.027 nan 4.420 nan 0.000 0.261 128 P C 0.414 177.764 177.300 0.084 0.000 1.183 128 P CA 0.003 63.137 63.100 0.056 0.000 0.761 128 P CB 1.802 33.520 31.700 0.031 0.000 0.785 129 A N 2.787 125.699 122.820 0.153 0.000 2.308 129 A HA 0.142 4.461 4.320 -0.001 0.000 0.217 129 A C 1.079 178.737 177.584 0.124 0.000 1.216 129 A CA 0.042 52.202 52.037 0.205 0.000 0.864 129 A CB -0.427 18.765 19.000 0.321 0.000 0.902 129 A HN 0.677 nan 8.150 nan 0.000 0.499 130 S N 0.759 116.409 115.700 -0.083 0.000 2.562 130 S HA 0.597 5.066 4.470 -0.001 0.000 0.281 130 S C 0.010 174.436 174.600 -0.288 0.000 1.333 130 S CA -0.355 57.500 58.200 -0.574 0.000 1.052 130 S CB 1.054 63.935 63.200 -0.531 0.000 0.884 130 S HN 0.376 nan 8.310 nan 0.000 0.506 131 R N 1.112 121.422 120.500 -0.318 0.000 2.764 131 R HA 0.445 4.784 4.340 -0.001 0.000 0.270 131 R C -1.012 175.194 176.300 -0.156 0.000 1.014 131 R CA -0.663 55.342 56.100 -0.158 0.000 0.904 131 R CB 1.501 31.752 30.300 -0.081 0.000 1.236 131 R HN 0.827 nan 8.270 nan 0.000 0.466 132 E N 1.172 121.315 120.200 -0.095 0.000 2.191 132 E HA 0.469 4.818 4.350 -0.001 0.000 0.278 132 E C -0.210 176.350 176.600 -0.066 0.000 0.972 132 E CA -0.947 55.410 56.400 -0.072 0.000 0.804 132 E CB 2.205 31.881 29.700 -0.040 0.000 1.110 132 E HN 0.367 nan 8.360 nan 0.000 0.394 133 V N -0.841 119.030 119.914 -0.071 0.000 3.046 133 V HA 0.324 4.443 4.120 -0.001 0.000 0.316 133 V C 0.200 176.289 176.094 -0.009 0.000 1.104 133 V CA -0.757 61.503 62.300 -0.066 0.000 1.006 133 V CB 2.027 33.758 31.823 -0.153 0.000 1.058 133 V HN 0.621 nan 8.190 nan 0.000 0.440 134 D N 0.601 121.001 120.400 0.000 0.000 2.323 134 D HA 0.003 4.643 4.640 -0.001 0.000 0.209 134 D C 0.909 177.235 176.300 0.043 0.000 0.973 134 D CA 0.639 54.651 54.000 0.019 0.000 0.874 134 D CB 0.432 41.238 40.800 0.009 0.000 0.930 134 D HN 0.741 nan 8.370 nan 0.000 0.521 135 R N 1.938 122.476 120.500 0.064 0.000 2.459 135 R HA 0.393 4.733 4.340 -0.001 0.000 0.281 135 R C -2.665 173.764 176.300 0.216 0.000 1.050 135 R CA -1.365 54.794 56.100 0.098 0.000 1.055 135 R CB 0.667 31.017 30.300 0.084 0.000 1.045 135 R HN -0.189 nan 8.270 nan 0.000 0.495 136 P HA 0.231 nan 4.420 nan 0.000 0.278 136 P C -2.539 174.629 177.300 -0.220 0.000 1.258 136 P CA -1.910 61.183 63.100 -0.012 0.000 0.811 136 P CB 0.512 32.176 31.700 -0.061 0.000 1.063 137 P HA 0.062 nan 4.420 nan 0.000 0.268 137 P C 0.568 177.644 177.300 -0.374 0.000 1.204 137 P CA 0.090 62.697 63.100 -0.821 0.000 0.768 137 P CB 1.075 32.087 31.700 -1.146 0.000 0.842 138 K N 2.194 122.411 120.400 -0.305 0.000 2.167 138 K HA 0.024 4.344 4.320 -0.001 0.000 0.203 138 K C 0.143 176.219 176.600 -0.873 0.000 1.052 138 K CA 0.841 56.756 56.287 -0.620 0.000 0.956 138 K CB 0.018 32.008 32.500 -0.850 0.000 0.735 138 K HN 0.386 nan 8.250 nan 0.000 0.451 139 F N 0.458 120.309 119.950 -0.165 0.000 2.594 139 F HA 0.391 4.917 4.527 -0.001 0.000 0.335 139 F C -0.320 175.400 175.800 -0.132 0.000 1.058 139 F CA -1.078 56.753 58.000 -0.281 0.000 0.981 139 F CB 1.477 40.093 39.000 -0.640 0.000 1.289 139 F HN -0.223 nan 8.300 nan 0.000 0.490 140 K N -0.776 119.680 120.400 0.093 0.000 2.533 140 K HA 0.432 4.751 4.320 -0.001 0.000 0.272 140 K C -1.495 175.141 176.600 0.061 0.000 0.985 140 K CA -1.052 55.283 56.287 0.079 0.000 0.876 140 K CB 1.615 34.127 32.500 0.019 0.000 1.452 140 K HN 0.580 nan 8.250 nan 0.000 0.439 141 E N -0.001 120.238 120.200 0.066 0.000 2.529 141 E HA 0.052 4.401 4.350 -0.001 0.000 0.259 141 E C 0.646 177.251 176.600 0.009 0.000 0.966 141 E CA 1.800 58.223 56.400 0.038 0.000 0.937 141 E CB 0.224 29.947 29.700 0.039 0.000 0.923 141 E HN 0.891 nan 8.360 nan 0.000 0.468 142 G N 3.487 112.279 108.800 -0.013 0.000 2.254 142 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.225 142 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.225 142 G C -0.106 174.769 174.900 -0.042 0.000 1.003 142 G CA -0.113 44.973 45.100 -0.024 0.000 0.622 142 G HN 0.579 nan 8.290 nan 0.000 0.507 143 D N 0.889 121.264 120.400 -0.042 0.000 2.424 143 D HA 0.420 5.059 4.640 -0.001 0.000 0.244 143 D C 0.578 176.809 176.300 -0.115 0.000 1.134 143 D CA 0.183 54.152 54.000 -0.051 0.000 0.881 143 D CB 1.732 42.528 40.800 -0.007 0.000 1.191 143 D HN 0.199 nan 8.370 nan 0.000 0.445 144 V N 3.139 122.992 119.914 -0.102 0.000 2.407 144 V HA 0.352 4.471 4.120 -0.001 0.000 0.278 144 V C 0.525 176.524 176.094 -0.157 0.000 1.037 144 V CA -0.491 61.730 62.300 -0.132 0.000 0.900 144 V CB 1.271 33.041 31.823 -0.088 0.000 0.983 144 V HN 0.394 nan 8.190 nan 0.000 0.459 145 V N 2.989 122.772 119.914 -0.218 0.000 3.141 145 V HA 0.759 4.878 4.120 -0.001 0.000 0.312 145 V C -0.570 175.449 176.094 -0.125 0.000 1.157 145 V CA -1.220 60.936 62.300 -0.240 0.000 1.041 145 V CB 2.152 33.696 31.823 -0.464 0.000 1.071 145 V HN 0.844 nan 8.190 nan 0.000 0.441 146 R N 1.291 121.745 120.500 -0.077 0.000 2.480 146 R HA 0.537 4.877 4.340 -0.001 0.000 0.306 146 R C -1.609 174.738 176.300 0.079 0.000 0.958 146 R CA -0.660 55.461 56.100 0.035 0.000 0.861 146 R CB 1.653 31.964 30.300 0.017 0.000 1.171 146 R HN 0.827 nan 8.270 nan 0.000 0.445 147 F N 2.925 122.903 119.950 0.046 0.000 2.443 147 F HA 0.121 4.647 4.527 -0.001 0.000 0.353 147 F C 0.753 176.539 175.800 -0.024 0.000 1.101 147 F CA 0.698 58.717 58.000 0.031 0.000 1.226 147 F CB 1.253 40.235 39.000 -0.030 0.000 1.140 147 F HN 0.568 nan 8.300 nan 0.000 0.557 148 S N 2.702 118.321 115.700 -0.133 0.000 2.559 148 S HA -0.011 4.459 4.470 -0.001 0.000 0.282 148 S C 0.994 175.652 174.600 0.097 0.000 1.336 148 S CA 0.137 58.313 58.200 -0.040 0.000 1.037 148 S CB 0.422 63.535 63.200 -0.146 0.000 0.853 148 S HN 0.833 nan 8.310 nan 0.000 0.523 149 T N 1.624 116.202 114.554 0.041 0.000 3.176 149 T HA 0.565 4.915 4.350 -0.001 0.000 0.263 149 T C 0.444 175.149 174.700 0.008 0.000 1.021 149 T CA 0.007 62.124 62.100 0.028 0.000 0.905 149 T CB -0.145 68.729 68.868 0.010 0.000 1.057 149 T HN 0.787 nan 8.240 nan 0.000 0.558 150 A N 1.858 124.679 122.820 0.001 0.000 2.425 150 A HA 0.560 4.879 4.320 -0.001 0.000 0.242 150 A C 0.785 178.359 177.584 -0.017 0.000 1.077 150 A CA -0.270 51.761 52.037 -0.009 0.000 0.781 150 A CB 0.132 19.124 19.000 -0.014 0.000 1.020 150 A HN 0.818 nan 8.150 nan 0.000 0.494 151 S N 1.578 117.269 115.700 -0.015 0.000 2.235 151 S HA 0.448 4.917 4.470 -0.001 0.000 0.152 151 S C -2.423 172.169 174.600 -0.013 0.000 1.649 151 S CA -0.998 57.192 58.200 -0.016 0.000 1.277 151 S CB 0.141 63.336 63.200 -0.009 0.000 1.299 151 S HN 0.683 nan 8.310 nan 0.000 0.388 152 P HA 0.161 nan 4.420 nan 0.000 0.265 152 P C 0.079 177.373 177.300 -0.011 0.000 1.187 152 P CA -0.149 62.932 63.100 -0.031 0.000 0.766 152 P CB 0.942 32.599 31.700 -0.071 0.000 0.820 153 K N 1.181 121.585 120.400 0.008 0.000 2.365 153 K HA 0.100 4.419 4.320 -0.001 0.000 0.197 153 K C 1.441 178.089 176.600 0.079 0.000 1.042 153 K CA 0.510 56.828 56.287 0.051 0.000 0.987 153 K CB 0.080 32.613 32.500 0.056 0.000 0.779 153 K HN 0.600 nan 8.250 nan 0.000 0.484 154 G N -0.001 108.781 108.800 -0.030 0.000 2.583 154 G HA2 0.040 3.999 3.960 -0.001 0.000 0.280 154 G HA3 0.040 3.999 3.960 -0.001 0.000 0.280 154 G C -1.048 173.575 174.900 -0.461 0.000 1.376 154 G CA -0.484 44.480 45.100 -0.228 0.000 1.043 154 G HN 0.181 nan 8.290 nan 0.000 0.538 155 H N -0.658 117.687 119.070 -1.208 0.000 2.897 155 H HA 0.501 5.056 4.556 -0.001 0.000 0.347 155 H C 0.195 175.304 175.328 -0.366 0.000 1.068 155 H CA 0.999 56.575 56.048 -0.786 0.000 1.426 155 H CB 0.617 29.851 29.762 -0.882 0.000 1.410 155 H HN 0.692 nan 8.280 nan 0.000 0.597 156 A N 4.237 126.545 122.820 -0.854 0.000 2.586 156 A HA 0.458 4.777 4.320 -0.001 0.000 0.291 156 A C -1.031 176.325 177.584 -0.380 0.000 1.062 156 A CA -0.991 50.712 52.037 -0.555 0.000 0.666 156 A CB 1.269 20.107 19.000 -0.270 0.000 1.281 156 A HN 0.657 nan 8.150 nan 0.000 0.421 157 R N 0.893 121.385 120.500 -0.013 0.000 3.472 157 R HA 0.268 4.608 4.340 -0.001 0.000 0.322 157 R C -0.764 175.817 176.300 0.468 0.000 1.330 157 R CA -0.060 56.214 56.100 0.291 0.000 1.387 157 R CB 0.076 30.672 30.300 0.493 0.000 1.446 157 R HN 0.565 nan 8.270 nan 0.000 0.628 158 R N 0.561 121.162 120.500 0.168 0.000 2.790 158 R HA 0.350 4.690 4.340 -0.001 0.000 0.274 158 R C -0.169 176.072 176.300 -0.100 0.000 1.334 158 R CA -0.350 55.792 56.100 0.070 0.000 1.543 158 R CB 1.374 31.639 30.300 -0.058 0.000 1.154 158 R HN 0.216 nan 8.270 nan 0.000 0.601 159 A N 1.775 124.510 122.820 -0.141 0.000 2.566 159 A HA -0.044 4.276 4.320 -0.001 0.000 0.245 159 A C 1.104 178.423 177.584 -0.442 0.000 1.056 159 A CA 0.073 51.960 52.037 -0.249 0.000 0.757 159 A CB 0.219 19.037 19.000 -0.303 0.000 0.979 159 A HN 0.773 nan 8.150 nan 0.000 0.508 160 R N 1.245 121.614 120.500 -0.218 0.000 2.139 160 R HA -0.229 4.111 4.340 -0.001 0.000 0.243 160 R C 1.606 177.754 176.300 -0.252 0.000 1.145 160 R CA 2.294 58.276 56.100 -0.196 0.000 0.976 160 R CB -0.493 29.757 30.300 -0.083 0.000 0.866 160 R HN 1.050 nan 8.270 nan 0.000 0.449 161 Y N -0.711 119.404 120.300 -0.307 0.000 2.574 161 Y HA -0.049 4.501 4.550 -0.001 0.000 0.294 161 Y C 1.561 177.058 175.900 -0.672 0.000 1.142 161 Y CA 0.567 58.435 58.100 -0.386 0.000 1.314 161 Y CB -0.166 38.160 38.460 -0.223 0.000 0.991 161 Y HN -0.095 nan 8.280 nan 0.000 0.555 162 V N -1.942 117.197 119.914 -1.291 0.000 3.661 162 V HA 0.312 4.431 4.120 -0.001 0.000 0.271 162 V C 0.919 176.367 176.094 -1.076 0.000 1.315 162 V CA -0.579 60.810 62.300 -1.519 0.000 1.072 162 V CB -0.485 29.963 31.823 -2.293 0.000 0.830 162 V HN 0.137 nan 8.190 nan 0.000 0.443 163 R N 1.646 121.689 120.500 -0.762 0.000 2.538 163 R HA 0.396 4.735 4.340 -0.001 0.000 0.282 163 R C 1.477 177.689 176.300 -0.147 0.000 1.009 163 R CA 0.920 56.852 56.100 -0.279 0.000 1.063 163 R CB 0.079 30.284 30.300 -0.157 0.000 0.945 163 R HN 0.692 nan 8.270 nan 0.000 0.414 164 G N 1.602 110.411 108.800 0.015 0.000 2.184 164 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.264 164 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.264 164 G C 0.014 174.906 174.900 -0.013 0.000 0.975 164 G CA 0.212 45.313 45.100 0.002 0.000 0.642 164 G HN 0.418 nan 8.290 nan 0.000 0.536 165 K N 0.814 121.182 120.400 -0.054 0.000 2.118 165 K HA 0.604 4.924 4.320 -0.001 0.000 0.264 165 K C 0.178 176.904 176.600 0.209 0.000 1.000 165 K CA -0.121 56.153 56.287 -0.022 0.000 0.929 165 K CB 1.031 33.371 32.500 -0.266 0.000 1.021 165 K HN 0.116 nan 8.250 nan 0.000 0.463 166 T N 0.592 115.257 114.554 0.186 0.000 2.794 166 T HA 0.631 4.981 4.350 -0.001 0.000 0.280 166 T C 0.126 174.841 174.700 0.025 0.000 0.987 166 T CA -0.626 61.543 62.100 0.115 0.000 0.993 166 T CB 1.588 70.466 68.868 0.017 0.000 0.939 166 T HN 0.679 nan 8.240 nan 0.000 0.449 167 G N 1.174 109.799 108.800 -0.292 0.000 2.921 167 G HA2 0.667 4.626 3.960 -0.001 0.000 0.291 167 G HA3 0.667 4.626 3.960 -0.001 0.000 0.291 167 G C -1.266 173.349 174.900 -0.475 0.000 1.370 167 G CA -0.642 44.039 45.100 -0.698 0.000 0.847 167 G HN 0.603 nan 8.290 nan 0.000 0.532 168 T N 0.373 114.648 114.554 -0.465 0.000 2.824 168 T HA 0.469 4.818 4.350 -0.001 0.000 0.282 168 T C -0.041 174.505 174.700 -0.258 0.000 0.993 168 T CA -0.283 61.644 62.100 -0.288 0.000 0.967 168 T CB 1.772 70.523 68.868 -0.194 0.000 0.960 168 T HN 0.403 nan 8.240 nan 0.000 0.441 169 V N 4.327 124.125 119.914 -0.192 0.000 2.485 169 V HA 0.026 4.145 4.120 -0.001 0.000 0.287 169 V C 1.237 177.314 176.094 -0.029 0.000 1.022 169 V CA 0.335 62.569 62.300 -0.111 0.000 1.067 169 V CB 0.740 32.500 31.823 -0.106 0.000 0.967 169 V HN 0.857 nan 8.190 nan 0.000 0.479 170 V N 4.048 123.979 119.914 0.027 0.000 2.949 170 V HA 0.214 4.333 4.120 -0.001 0.000 0.245 170 V C 0.635 176.766 176.094 0.063 0.000 1.086 170 V CA 0.965 63.313 62.300 0.080 0.000 1.097 170 V CB -0.052 31.892 31.823 0.201 0.000 0.762 170 V HN 0.885 nan 8.190 nan 0.000 0.470 171 K N -0.600 119.826 120.400 0.042 0.000 2.598 171 K HA 0.324 4.643 4.320 -0.001 0.000 0.271 171 K C -1.682 174.837 176.600 -0.134 0.000 0.947 171 K CA -0.685 55.557 56.287 -0.074 0.000 0.854 171 K CB 1.795 34.170 32.500 -0.209 0.000 1.401 171 K HN 0.271 nan 8.250 nan 0.000 0.415 172 H N 2.553 121.505 119.070 -0.197 0.000 2.519 172 H HA 0.333 4.889 4.556 -0.001 0.000 0.316 172 H C -0.129 175.000 175.328 -0.332 0.000 1.065 172 H CA -0.118 55.785 56.048 -0.243 0.000 1.264 172 H CB 0.712 30.428 29.762 -0.075 0.000 1.413 172 H HN 0.588 nan 8.280 nan 0.000 0.465 173 H N 3.612 122.389 119.070 -0.489 0.000 2.551 173 H HA 0.259 4.814 4.556 -0.001 0.000 0.271 173 H C 1.099 176.244 175.328 -0.305 0.000 0.984 173 H CA 0.612 56.482 56.048 -0.297 0.000 1.164 173 H CB 0.449 30.130 29.762 -0.134 0.000 1.437 173 H HN 0.922 nan 8.280 nan 0.000 0.550 174 G N 0.486 108.846 108.800 -0.735 0.000 2.549 174 G HA2 0.025 3.984 3.960 -0.001 0.000 0.404 174 G HA3 0.025 3.984 3.960 -0.001 0.000 0.404 174 G C -0.792 174.143 174.900 0.059 0.000 1.292 174 G CA -0.463 44.487 45.100 -0.250 0.000 0.935 174 G HN 0.509 nan 8.290 nan 0.000 0.512 175 A N -0.672 122.111 122.820 -0.062 0.000 2.295 175 A HA 0.925 5.244 4.320 -0.001 0.000 0.318 175 A C -0.804 176.645 177.584 -0.224 0.000 1.134 175 A CA -0.134 51.840 52.037 -0.105 0.000 0.827 175 A CB 0.888 19.703 19.000 -0.309 0.000 1.136 175 A HN 1.502 nan 8.150 nan 0.000 0.493 176 Y N -0.374 119.984 120.300 0.097 0.000 2.615 176 Y HA 0.430 4.980 4.550 -0.001 0.000 0.341 176 Y C 0.265 176.337 175.900 0.288 0.000 1.089 176 Y CA -0.868 57.350 58.100 0.195 0.000 1.049 176 Y CB 1.198 39.809 38.460 0.253 0.000 1.296 176 Y HN 0.600 nan 8.280 nan 0.000 0.470 177 I N 2.199 123.005 120.570 0.394 0.000 2.845 177 I HA -0.213 3.957 4.170 -0.001 0.000 0.296 177 I C -0.609 175.662 176.117 0.258 0.000 1.216 177 I CA 0.635 62.095 61.300 0.266 0.000 1.438 177 I CB 0.066 38.191 38.000 0.208 0.000 1.342 177 I HN 0.435 nan 8.210 nan 0.000 0.577 178 Y N 9.736 129.983 120.300 -0.087 0.000 2.383 178 Y HA 0.300 4.850 4.550 -0.001 0.000 0.344 178 Y C -1.950 173.719 175.900 -0.386 0.000 0.986 178 Y CA -2.866 54.980 58.100 -0.422 0.000 1.175 178 Y CB 1.037 39.361 38.460 -0.228 0.000 1.152 178 Y HN 0.380 nan 8.280 nan 0.000 0.511 179 P HA -0.146 nan 4.420 nan 0.000 0.215 179 P C 0.819 177.827 177.300 -0.487 0.000 1.153 179 P CA 1.888 64.694 63.100 -0.489 0.000 0.853 179 P CB 0.479 31.853 31.700 -0.542 0.000 0.788 180 D N -1.524 118.292 120.400 -0.974 0.000 2.265 180 D HA -0.129 4.510 4.640 -0.001 0.000 0.208 180 D C 1.788 177.848 176.300 -0.401 0.000 0.977 180 D CA 1.855 55.432 54.000 -0.705 0.000 0.871 180 D CB -0.690 39.623 40.800 -0.812 0.000 0.925 180 D HN 0.343 nan 8.370 nan 0.000 0.485 181 T N -2.888 111.466 114.554 -0.332 0.000 3.087 181 T HA 0.322 4.671 4.350 -0.001 0.000 0.237 181 T C 2.111 176.774 174.700 -0.062 0.000 0.990 181 T CA 0.478 62.524 62.100 -0.090 0.000 1.160 181 T CB -0.472 68.428 68.868 0.053 0.000 0.923 181 T HN 0.031 nan 8.240 nan 0.000 0.442 182 A N 2.029 124.814 122.820 -0.058 0.000 1.883 182 A HA 0.200 4.519 4.320 -0.001 0.000 0.217 182 A C 2.613 180.188 177.584 -0.015 0.000 1.186 182 A CA 1.858 53.887 52.037 -0.012 0.000 0.624 182 A CB -1.667 17.339 19.000 0.010 0.000 0.822 182 A HN 0.644 nan 8.150 nan 0.000 0.444 183 G N -1.126 107.657 108.800 -0.029 0.000 2.559 183 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.216 183 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.216 183 G C 0.875 175.726 174.900 -0.083 0.000 1.126 183 G CA 0.702 45.742 45.100 -0.101 0.000 0.778 183 G HN 0.533 nan 8.290 nan 0.000 0.543 184 N N 0.257 118.912 118.700 -0.076 0.000 2.275 184 N HA 0.148 4.887 4.740 -0.001 0.000 0.236 184 N C 1.364 176.896 175.510 0.036 0.000 1.154 184 N CA 0.540 53.564 53.050 -0.044 0.000 0.866 184 N CB 0.801 39.212 38.487 -0.125 0.000 1.093 184 N HN 0.273 nan 8.380 nan 0.000 0.515 185 G N 1.132 109.959 108.800 0.045 0.000 2.198 185 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.260 185 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.260 185 G C 0.501 175.416 174.900 0.026 0.000 1.025 185 G CA 0.121 45.248 45.100 0.045 0.000 0.769 185 G HN 0.404 nan 8.290 nan 0.000 0.507 186 L N -0.090 121.143 121.223 0.016 0.000 2.769 186 L HA 0.512 4.851 4.340 -0.001 0.000 0.240 186 L C 1.468 178.354 176.870 0.026 0.000 1.163 186 L CA 0.239 55.090 54.840 0.019 0.000 0.962 186 L CB -0.160 41.908 42.059 0.015 0.000 1.258 186 L HN 1.032 nan 8.230 nan 0.000 0.513 187 G N 0.397 109.212 108.800 0.025 0.000 2.712 187 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.683 187 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.683 187 G C 0.192 175.120 174.900 0.047 0.000 1.320 187 G CA -0.333 44.787 45.100 0.032 0.000 0.847 187 G HN 0.244 nan 8.290 nan 0.000 0.553 188 E N -0.783 119.450 120.200 0.054 0.000 2.106 188 E HA -0.055 4.294 4.350 -0.001 0.000 0.192 188 E C 1.604 178.263 176.600 0.098 0.000 0.984 188 E CA 1.010 57.455 56.400 0.074 0.000 0.806 188 E CB -0.233 29.508 29.700 0.067 0.000 0.750 188 E HN 0.934 nan 8.360 nan 0.000 0.458 189 C N 2.040 121.387 119.300 0.079 0.000 3.139 189 C HA -0.112 4.348 4.460 -0.001 0.000 0.246 189 C C -2.159 172.878 174.990 0.079 0.000 1.420 189 C CA -0.911 58.154 59.018 0.079 0.000 2.166 189 C CB -2.590 25.221 27.740 0.117 0.000 1.420 189 C HN 0.253 nan 8.230 nan 0.000 0.484 190 P HA 0.105 nan 4.420 nan 0.000 0.264 190 P C 0.372 177.663 177.300 -0.015 0.000 1.179 190 P CA 1.166 64.300 63.100 0.056 0.000 0.763 190 P CB 0.483 32.187 31.700 0.006 0.000 0.806 191 E N 1.307 121.543 120.200 0.059 0.000 2.367 191 E HA 0.259 4.608 4.350 -0.001 0.000 0.273 191 E C -0.256 176.410 176.600 0.111 0.000 0.903 191 E CA -0.686 55.717 56.400 0.006 0.000 0.764 191 E CB 1.129 30.765 29.700 -0.106 0.000 1.252 191 E HN 0.526 nan 8.360 nan 0.000 0.446 192 H N 1.088 120.248 119.070 0.151 0.000 2.871 192 H HA 0.106 4.661 4.556 -0.001 0.000 0.355 192 H C -0.235 175.072 175.328 -0.036 0.000 1.092 192 H CA 0.208 56.310 56.048 0.091 0.000 1.420 192 H CB 0.710 30.522 29.762 0.084 0.000 1.400 192 H HN 0.153 nan 8.280 nan 0.000 0.604 193 L N 4.172 125.337 121.223 -0.097 0.000 2.346 193 L HA 0.341 4.681 4.340 -0.001 0.000 0.276 193 L C -1.552 175.109 176.870 -0.347 0.000 1.006 193 L CA -0.550 54.115 54.840 -0.292 0.000 0.817 193 L CB 0.925 42.756 42.059 -0.380 0.000 1.272 193 L HN 0.397 nan 8.230 nan 0.000 0.421 194 Y N 1.423 121.756 120.300 0.056 0.000 2.512 194 Y HA 0.599 5.149 4.550 -0.001 0.000 0.348 194 Y C 0.078 176.032 175.900 0.090 0.000 0.990 194 Y CA -0.952 57.204 58.100 0.094 0.000 1.033 194 Y CB 2.169 40.686 38.460 0.095 0.000 1.259 194 Y HN 0.434 nan 8.280 nan 0.000 0.461 195 T N 2.874 117.591 114.554 0.272 0.000 2.767 195 T HA 0.591 4.941 4.350 -0.001 0.000 0.288 195 T C -0.663 174.150 174.700 0.189 0.000 0.963 195 T CA -0.529 61.732 62.100 0.268 0.000 1.019 195 T CB 0.594 69.668 68.868 0.343 0.000 0.923 195 T HN 0.351 nan 8.240 nan 0.000 0.468 196 V N 3.998 124.008 119.914 0.160 0.000 2.604 196 V HA 0.540 4.660 4.120 -0.001 0.000 0.305 196 V C 0.149 176.072 176.094 -0.286 0.000 1.043 196 V CA -1.105 61.137 62.300 -0.098 0.000 0.888 196 V CB 1.955 33.682 31.823 -0.159 0.000 0.995 196 V HN 0.712 nan 8.190 nan 0.000 0.429 197 R N 3.107 123.276 120.500 -0.552 0.000 2.265 197 R HA 0.598 4.937 4.340 -0.001 0.000 0.319 197 R C -1.864 174.011 176.300 -0.708 0.000 1.006 197 R CA -0.308 55.353 56.100 -0.731 0.000 0.880 197 R CB 0.753 30.593 30.300 -0.768 0.000 1.077 197 R HN 0.557 nan 8.270 nan 0.000 0.454 198 F N 2.210 121.998 119.950 -0.270 0.000 2.493 198 F HA 0.231 4.758 4.527 -0.001 0.000 0.329 198 F C 0.676 176.384 175.800 -0.153 0.000 1.126 198 F CA -0.738 57.149 58.000 -0.187 0.000 0.937 198 F CB 2.142 41.027 39.000 -0.193 0.000 1.146 198 F HN 0.487 nan 8.300 nan 0.000 0.442 199 T N -0.629 113.946 114.554 0.034 0.000 2.900 199 T HA 0.384 4.734 4.350 -0.001 0.000 0.307 199 T C 1.182 175.900 174.700 0.030 0.000 1.065 199 T CA -0.187 61.929 62.100 0.027 0.000 1.105 199 T CB 1.516 70.392 68.868 0.013 0.000 0.979 199 T HN 0.742 nan 8.240 nan 0.000 0.544 200 A N 1.346 124.213 122.820 0.078 0.000 1.972 200 A HA -0.072 4.247 4.320 -0.001 0.000 0.219 200 A C 2.354 179.987 177.584 0.083 0.000 1.169 200 A CA 1.309 53.426 52.037 0.134 0.000 0.635 200 A CB -0.876 18.284 19.000 0.267 0.000 0.810 200 A HN 0.819 nan 8.150 nan 0.000 0.446 201 Q N -0.348 119.491 119.800 0.066 0.000 2.084 201 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 201 Q C 1.962 177.958 176.000 -0.007 0.000 0.978 201 Q CA 1.789 57.623 55.803 0.052 0.000 0.844 201 Q CB -0.371 28.391 28.738 0.041 0.000 0.898 201 Q HN 0.779 nan 8.270 nan 0.000 0.426 202 E N 0.301 120.476 120.200 -0.040 0.000 2.072 202 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 202 E C 1.600 178.088 176.600 -0.187 0.000 0.985 202 E CA 1.054 57.414 56.400 -0.068 0.000 0.801 202 E CB -0.198 29.494 29.700 -0.012 0.000 0.750 202 E HN 0.373 nan 8.360 nan 0.000 0.452 203 L N -1.420 119.583 121.223 -0.367 0.000 2.095 203 L HA -0.014 4.326 4.340 -0.001 0.000 0.204 203 L C 1.728 178.137 176.870 -0.768 0.000 1.080 203 L CA 1.152 55.517 54.840 -0.792 0.000 0.759 203 L CB -0.342 40.920 42.059 -1.329 0.000 0.914 203 L HN 0.262 nan 8.230 nan 0.000 0.439 204 W N -0.809 120.488 121.300 -0.004 0.000 3.008 204 W HA 0.466 5.126 4.660 -0.001 0.000 0.355 204 W C 1.287 177.800 176.519 -0.011 0.000 1.095 204 W CA 0.171 57.507 57.345 -0.015 0.000 1.738 204 W CB 0.126 29.572 29.460 -0.023 0.000 1.091 204 W HN 0.189 nan 8.180 nan 0.000 0.574 205 G N 2.300 111.177 108.800 0.129 0.000 2.553 205 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.242 205 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.242 205 G C -1.077 173.884 174.900 0.102 0.000 1.277 205 G CA -0.026 45.127 45.100 0.089 0.000 0.910 205 G HN -0.033 nan 8.290 nan 0.000 0.576 206 P HA -0.029 nan 4.420 nan 0.000 0.219 206 P C 1.102 178.444 177.300 0.069 0.000 1.146 206 P CA 1.890 65.026 63.100 0.061 0.000 0.808 206 P CB -0.080 31.645 31.700 0.041 0.000 0.779 207 E N 0.106 120.356 120.200 0.084 0.000 2.478 207 E HA 0.090 4.439 4.350 -0.001 0.000 0.198 207 E C 1.395 178.042 176.600 0.078 0.000 1.046 207 E CA 0.254 56.689 56.400 0.059 0.000 0.870 207 E CB -0.839 28.882 29.700 0.035 0.000 0.818 207 E HN 0.281 nan 8.360 nan 0.000 0.527 208 G N 0.513 109.415 108.800 0.171 0.000 2.503 208 G HA2 0.027 3.987 3.960 -0.001 0.000 0.257 208 G HA3 0.027 3.987 3.960 -0.001 0.000 0.257 208 G C -0.411 174.571 174.900 0.138 0.000 1.214 208 G CA -0.617 44.627 45.100 0.239 0.000 0.839 208 G HN -0.005 nan 8.290 nan 0.000 0.559 209 D N 2.020 122.499 120.400 0.132 0.000 2.401 209 D HA 0.038 4.677 4.640 -0.001 0.000 0.254 209 D C -0.843 175.511 176.300 0.090 0.000 1.192 209 D CA -1.450 52.601 54.000 0.085 0.000 0.885 209 D CB 1.752 42.599 40.800 0.079 0.000 1.147 209 D HN 0.084 nan 8.370 nan 0.000 0.478 210 P HA -0.126 nan 4.420 nan 0.000 0.223 210 P C 0.346 177.679 177.300 0.056 0.000 1.144 210 P CA 0.739 63.872 63.100 0.056 0.000 0.783 210 P CB 0.402 32.127 31.700 0.041 0.000 0.771 211 N N -0.409 118.327 118.700 0.060 0.000 2.644 211 N HA 0.205 4.945 4.740 -0.001 0.000 0.313 211 N C -1.381 174.176 175.510 0.079 0.000 1.863 211 N CA -0.260 52.827 53.050 0.061 0.000 0.918 211 N CB 0.149 38.665 38.487 0.049 0.000 1.320 211 N HN -0.151 nan 8.380 nan 0.000 0.490 212 S N -0.787 114.972 115.700 0.098 0.000 2.556 212 S HA 0.783 5.253 4.470 -0.001 0.000 0.271 212 S C -1.417 173.268 174.600 0.142 0.000 1.135 212 S CA -0.333 57.944 58.200 0.127 0.000 0.858 212 S CB 1.103 64.385 63.200 0.135 0.000 1.114 212 S HN 0.060 nan 8.310 nan 0.000 0.468 213 S N 1.173 116.980 115.700 0.179 0.000 2.564 213 S HA 0.714 5.183 4.470 -0.001 0.000 0.274 213 S C -1.463 173.280 174.600 0.239 0.000 1.124 213 S CA -0.549 57.743 58.200 0.154 0.000 0.869 213 S CB 1.803 65.052 63.200 0.082 0.000 1.105 213 S HN 0.628 nan 8.310 nan 0.000 0.472 214 V N 2.896 122.928 119.914 0.198 0.000 2.495 214 V HA 0.468 4.587 4.120 -0.001 0.000 0.298 214 V C -1.542 174.713 176.094 0.268 0.000 1.031 214 V CA -0.613 61.879 62.300 0.321 0.000 0.871 214 V CB 1.099 33.130 31.823 0.347 0.000 0.988 214 V HN 0.831 nan 8.190 nan 0.000 0.432 215 Y N 4.301 124.770 120.300 0.282 0.000 2.328 215 Y HA 0.586 5.135 4.550 -0.001 0.000 0.337 215 Y C -0.439 175.677 175.900 0.359 0.000 1.008 215 Y CA -0.592 57.672 58.100 0.274 0.000 1.129 215 Y CB 1.229 39.790 38.460 0.168 0.000 1.185 215 Y HN 0.637 nan 8.280 nan 0.000 0.476 216 Y N 2.308 122.812 120.300 0.341 0.000 2.457 216 Y HA 0.392 4.941 4.550 -0.001 0.000 0.343 216 Y C -1.068 174.995 175.900 0.271 0.000 0.994 216 Y CA -1.261 57.009 58.100 0.284 0.000 1.031 216 Y CB 1.226 39.817 38.460 0.218 0.000 1.246 216 Y HN 0.556 nan 8.280 nan 0.000 0.449 217 D N 4.409 124.742 120.400 -0.112 0.000 2.308 217 D HA 0.339 4.978 4.640 -0.001 0.000 0.251 217 D C -1.044 175.278 176.300 0.038 0.000 1.127 217 D CA 0.310 54.251 54.000 -0.097 0.000 0.876 217 D CB 0.737 41.322 40.800 -0.358 0.000 1.176 217 D HN 0.470 nan 8.370 nan 0.000 0.446 218 C N 3.717 123.121 119.300 0.173 0.000 2.396 218 C HA 0.362 4.822 4.460 -0.001 0.000 0.321 218 C C 0.227 175.267 174.990 0.083 0.000 1.233 218 C CA -1.268 57.966 59.018 0.360 0.000 1.440 218 C CB 0.659 28.715 27.740 0.526 0.000 2.110 218 C HN 0.515 nan 8.230 nan 0.000 0.473 219 W N 1.831 123.003 121.300 -0.214 0.000 2.184 219 W HA 0.128 4.787 4.660 -0.001 0.000 0.338 219 W C 1.430 177.940 176.519 -0.015 0.000 1.257 219 W CA 0.221 57.465 57.345 -0.168 0.000 1.243 219 W CB 0.515 29.768 29.460 -0.345 0.000 1.122 219 W HN 0.928 nan 8.180 nan 0.000 0.585 220 E N 1.841 122.280 120.200 0.399 0.000 2.108 220 E HA -0.250 4.099 4.350 -0.001 0.000 0.203 220 E C -0.722 176.058 176.600 0.301 0.000 1.022 220 E CA 2.148 58.828 56.400 0.466 0.000 0.823 220 E CB -0.700 29.283 29.700 0.473 0.000 0.744 220 E HN 0.111 nan 8.360 nan 0.000 0.456 221 P HA -0.137 nan 4.420 nan 0.000 0.225 221 P C 0.356 177.827 177.300 0.286 0.000 1.148 221 P CA 0.954 64.173 63.100 0.198 0.000 0.779 221 P CB -0.042 31.744 31.700 0.143 0.000 0.780 222 Y N -0.202 120.114 120.300 0.027 0.000 2.439 222 Y HA 0.047 4.596 4.550 -0.001 0.000 0.292 222 Y C 1.566 177.171 175.900 -0.492 0.000 1.130 222 Y CA -0.352 57.553 58.100 -0.326 0.000 1.254 222 Y CB -0.833 37.375 38.460 -0.421 0.000 1.000 222 Y HN 0.023 nan 8.280 nan 0.000 0.554 223 I N -2.282 118.231 120.570 -0.095 0.000 2.689 223 I HA 0.619 4.788 4.170 -0.001 0.000 0.299 223 I C -0.593 175.416 176.117 -0.179 0.000 1.059 223 I CA -1.111 60.050 61.300 -0.232 0.000 1.055 223 I CB 2.571 40.325 38.000 -0.409 0.000 1.243 223 I HN -0.341 nan 8.210 nan 0.000 0.425 224 E N 3.467 123.567 120.200 -0.167 0.000 2.288 224 E HA 0.429 4.778 4.350 -0.001 0.000 0.268 224 E C -1.194 175.369 176.600 -0.062 0.000 0.885 224 E CA -1.042 55.365 56.400 0.013 0.000 0.767 224 E CB 3.118 32.847 29.700 0.048 0.000 1.220 224 E HN 0.599 nan 8.360 nan 0.000 0.427 225 L N 2.250 123.566 121.223 0.154 0.000 2.485 225 L HA -0.012 4.327 4.340 -0.001 0.000 0.275 225 L C 0.498 177.382 176.870 0.024 0.000 1.207 225 L CA 0.658 55.565 54.840 0.111 0.000 0.855 225 L CB 0.659 42.860 42.059 0.237 0.000 1.114 225 L HN 0.459 nan 8.230 nan 0.000 0.485 226 V N 1.742 121.647 119.914 -0.016 0.000 2.948 226 V HA 0.312 4.431 4.120 -0.001 0.000 0.234 226 V C -0.339 175.748 176.094 -0.010 0.000 1.205 226 V CA 0.358 62.647 62.300 -0.018 0.000 1.234 226 V CB 0.239 32.039 31.823 -0.038 0.000 1.020 226 V HN 0.775 nan 8.190 nan 0.000 0.491 227 D N -0.383 120.006 120.400 -0.018 0.000 2.970 227 D HA 0.327 4.966 4.640 -0.001 0.000 0.230 227 D C -0.504 175.791 176.300 -0.009 0.000 1.276 227 D CA 0.072 54.065 54.000 -0.013 0.000 0.910 227 D CB 2.542 43.329 40.800 -0.021 0.000 1.590 227 D HN 0.037 nan 8.370 nan 0.000 0.551 228 T N 0.000 114.555 114.554 0.002 0.000 3.816 228 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 228 T CA 0.000 62.103 62.100 0.005 0.000 1.349 228 T CB 0.000 68.869 68.868 0.002 0.000 0.612 228 T HN 0.000 nan 8.240 nan 0.000 0.658