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 2q53_1_A DATA FIRST_RESID 14 DATA SEQUENCE EESFLYFAYG SNLLTERIHL RNPSAAFFCV ARLQDFKLDF GNSQGKTSQT DATA SEQUENCE WHGGIATIFQ SPGDEVWGVV WKXNKSNLNS LDEQEGVKSG XYVVIEVKVA DATA SEQUENCE TQEGKEITCR SYLXTNYESA PPSPQYKKII CXGAKENGLP LEYQEKLKAI DATA SEQUENCE EPNDYTGKVS EEIEDIIKK 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.620 176.600 0.033 0.000 1.382 14 E CA 0.000 56.412 56.400 0.021 0.000 0.976 14 E CB 0.000 29.711 29.700 0.018 0.000 0.812 15 E N 0.946 121.167 120.200 0.036 0.000 2.415 15 E HA 0.164 4.514 4.350 0.000 0.000 0.197 15 E C -0.031 176.613 176.600 0.073 0.000 1.007 15 E CA 0.303 56.731 56.400 0.047 0.000 0.890 15 E CB 0.590 30.312 29.700 0.037 0.000 0.891 15 E HN -0.054 nan 8.360 nan 0.000 0.496 16 S N -0.262 115.475 115.700 0.061 0.000 2.621 16 S HA 0.499 4.969 4.470 0.000 0.000 0.302 16 S C -0.655 174.003 174.600 0.098 0.000 1.093 16 S CA -0.865 57.373 58.200 0.063 0.000 1.017 16 S CB 1.011 64.197 63.200 -0.023 0.000 1.077 16 S HN 0.279 nan 8.310 nan 0.000 0.517 17 F N -0.151 119.783 119.950 -0.027 0.000 2.579 17 F HA 0.793 5.320 4.527 0.000 0.000 0.324 17 F C -1.384 174.389 175.800 -0.044 0.000 1.058 17 F CA -1.420 56.557 58.000 -0.039 0.000 0.944 17 F CB 0.543 39.535 39.000 -0.012 0.000 1.245 17 F HN 0.282 nan 8.300 nan 0.000 0.477 18 L N 3.329 124.552 121.223 -0.001 0.000 2.272 18 L HA 0.345 4.685 4.340 0.000 0.000 0.289 18 L C -1.307 175.681 176.870 0.196 0.000 1.032 18 L CA -0.952 53.824 54.840 -0.106 0.000 0.810 18 L CB 1.148 43.074 42.059 -0.221 0.000 1.205 18 L HN 0.711 nan 8.230 nan 0.000 0.422 19 Y N 4.729 125.050 120.300 0.035 0.000 2.328 19 Y HA 0.432 4.982 4.550 0.000 0.000 0.337 19 Y C -1.270 174.782 175.900 0.254 0.000 0.966 19 Y CA -1.626 56.600 58.100 0.209 0.000 1.136 19 Y CB 1.280 39.873 38.460 0.221 0.000 1.170 19 Y HN 0.391 nan 8.280 nan 0.000 0.470 20 F N 6.457 126.282 119.950 -0.209 0.000 2.385 20 F HA 0.801 5.328 4.527 0.000 0.000 0.360 20 F C -0.790 174.708 175.800 -0.503 0.000 1.122 20 F CA -0.832 56.987 58.000 -0.302 0.000 1.090 20 F CB 0.345 39.270 39.000 -0.125 0.000 1.150 20 F HN 0.683 nan 8.300 nan 0.000 0.472 21 A N 5.481 127.647 122.820 -1.089 0.000 2.355 21 A HA 0.593 4.913 4.320 0.000 0.000 0.324 21 A C -1.356 175.736 177.584 -0.819 0.000 1.117 21 A CA -0.490 50.979 52.037 -0.946 0.000 0.785 21 A CB 0.573 19.138 19.000 -0.726 0.000 1.254 21 A HN 0.930 nan 8.150 nan 0.000 0.453 22 Y N -0.347 119.653 120.300 -0.500 0.000 2.717 22 Y HA 0.584 5.134 4.550 0.000 0.000 0.250 22 Y C 0.608 176.416 175.900 -0.153 0.000 1.149 22 Y CA -0.311 57.584 58.100 -0.342 0.000 1.211 22 Y CB -0.330 37.931 38.460 -0.331 0.000 1.289 22 Y HN 0.734 nan 8.280 nan 0.000 0.552 23 G N 0.642 109.242 108.800 -0.332 0.000 3.356 23 G HA2 0.228 4.189 3.960 0.000 0.000 0.178 23 G HA3 0.228 4.189 3.960 0.000 0.000 0.178 23 G C 0.891 175.657 174.900 -0.223 0.000 1.130 23 G CA -0.049 44.917 45.100 -0.224 0.000 0.800 23 G HN 0.191 nan 8.290 nan 0.000 0.669 24 S N 0.481 116.031 115.700 -0.250 0.000 2.402 24 S HA -0.158 4.312 4.470 0.000 0.000 0.233 24 S C 1.483 176.050 174.600 -0.055 0.000 1.030 24 S CA 1.714 59.809 58.200 -0.175 0.000 1.003 24 S CB -0.361 62.845 63.200 0.011 0.000 0.813 24 S HN 0.324 nan 8.310 nan 0.000 0.477 25 N N 1.205 119.869 118.700 -0.061 0.000 2.485 25 N HA 0.262 5.002 4.740 0.000 0.000 0.199 25 N C 0.980 176.514 175.510 0.040 0.000 1.236 25 N CA 0.136 53.158 53.050 -0.046 0.000 0.852 25 N CB -0.317 38.168 38.487 -0.003 0.000 1.018 25 N HN 0.491 nan 8.380 nan 0.000 0.457 26 L N -0.501 120.749 121.223 0.044 0.000 2.209 26 L HA 0.058 4.398 4.340 0.000 0.000 0.207 26 L C 0.495 177.485 176.870 0.200 0.000 1.094 26 L CA 0.217 55.141 54.840 0.141 0.000 0.790 26 L CB 0.094 42.189 42.059 0.061 0.000 0.932 26 L HN 0.126 nan 8.230 nan 0.000 0.447 27 L N -0.471 120.813 121.223 0.103 0.000 2.278 27 L HA 0.119 4.459 4.340 0.000 0.000 0.287 27 L C 1.266 178.169 176.870 0.055 0.000 1.072 27 L CA 0.550 55.442 54.840 0.086 0.000 0.819 27 L CB 1.071 43.157 42.059 0.045 0.000 1.176 27 L HN -0.029 nan 8.230 nan 0.000 0.435 28 T N 2.206 116.825 114.554 0.109 0.000 2.665 28 T HA -0.185 4.166 4.350 0.000 0.000 0.268 28 T C 1.341 175.872 174.700 -0.282 0.000 1.035 28 T CA 2.099 64.157 62.100 -0.070 0.000 1.151 28 T CB -0.024 68.888 68.868 0.074 0.000 0.862 28 T HN 0.661 nan 8.240 nan 0.000 0.438 29 E N 0.491 120.651 120.200 -0.068 0.000 2.110 29 E HA -0.086 4.264 4.350 0.000 0.000 0.193 29 E C 2.219 178.826 176.600 0.013 0.000 0.988 29 E CA 0.867 57.272 56.400 0.009 0.000 0.804 29 E CB -0.191 29.536 29.700 0.046 0.000 0.745 29 E HN 0.277 nan 8.360 nan 0.000 0.458 30 R N 0.948 121.446 120.500 -0.004 0.000 2.056 30 R HA 0.041 4.381 4.340 0.000 0.000 0.227 30 R C 2.181 178.461 176.300 -0.033 0.000 1.149 30 R CA 1.364 57.479 56.100 0.026 0.000 0.937 30 R CB -0.984 29.361 30.300 0.074 0.000 0.835 30 R HN 0.300 nan 8.270 nan 0.000 0.430 31 I N 0.348 120.825 120.570 -0.155 0.000 2.423 31 I HA -0.307 3.864 4.170 0.000 0.000 0.254 31 I C 1.385 177.421 176.117 -0.135 0.000 1.151 31 I CA 1.717 62.869 61.300 -0.247 0.000 1.421 31 I CB -0.162 37.471 38.000 -0.611 0.000 1.079 31 I HN 0.430 nan 8.210 nan 0.000 0.431 32 H N 0.039 119.000 119.070 -0.182 0.000 2.495 32 H HA -0.057 4.499 4.556 0.000 0.000 0.287 32 H C 2.218 177.504 175.328 -0.070 0.000 1.033 32 H CA 0.495 56.472 56.048 -0.117 0.000 1.307 32 H CB 0.255 29.980 29.762 -0.061 0.000 1.401 32 H HN 0.356 nan 8.280 nan 0.000 0.555 33 L N 0.229 121.490 121.223 0.064 0.000 1.956 33 L HA -0.259 4.081 4.340 0.000 0.000 0.216 33 L C 2.530 179.398 176.870 -0.004 0.000 1.073 33 L CA 1.430 56.284 54.840 0.023 0.000 0.762 33 L CB -0.275 41.791 42.059 0.012 0.000 0.889 33 L HN 0.273 nan 8.230 nan 0.000 0.433 34 R N -0.207 120.282 120.500 -0.020 0.000 2.140 34 R HA 0.091 4.431 4.340 0.000 0.000 0.213 34 R C 0.362 176.639 176.300 -0.039 0.000 1.059 34 R CA 0.530 56.608 56.100 -0.036 0.000 1.000 34 R CB -0.315 29.954 30.300 -0.051 0.000 0.910 34 R HN 0.441 nan 8.270 nan 0.000 0.455 35 N N 2.134 120.810 118.700 -0.039 0.000 3.012 35 N HA 0.146 4.886 4.740 0.000 0.000 0.270 35 N C -2.131 173.368 175.510 -0.017 0.000 1.469 35 N CA -1.132 51.895 53.050 -0.039 0.000 0.928 35 N CB 1.460 39.905 38.487 -0.070 0.000 1.219 35 N HN 0.058 nan 8.380 nan 0.000 0.492 36 P HA -0.067 nan 4.420 nan 0.000 0.234 36 P C 0.975 178.073 177.300 -0.336 0.000 1.167 36 P CA 0.858 63.799 63.100 -0.266 0.000 0.763 36 P CB 0.341 31.937 31.700 -0.174 0.000 0.835 37 S N -1.751 113.875 115.700 -0.125 0.000 2.540 37 S HA 0.374 4.844 4.470 0.000 0.000 0.218 37 S C 1.054 175.687 174.600 0.056 0.000 0.977 37 S CA -0.375 57.794 58.200 -0.052 0.000 0.918 37 S CB -0.561 62.627 63.200 -0.019 0.000 0.806 37 S HN 0.142 nan 8.310 nan 0.000 0.496 38 A N 1.443 124.331 122.820 0.113 0.000 2.511 38 A HA 0.657 4.977 4.320 0.000 0.000 0.242 38 A C 0.444 178.353 177.584 0.542 0.000 1.069 38 A CA 0.163 52.344 52.037 0.241 0.000 0.763 38 A CB -0.155 18.861 19.000 0.026 0.000 1.001 38 A HN 1.022 nan 8.150 nan 0.000 0.498 39 A N 2.256 125.417 122.820 0.567 0.000 2.318 39 A HA 0.582 4.902 4.320 0.000 0.000 0.317 39 A C -0.342 177.507 177.584 0.442 0.000 1.159 39 A CA -0.587 51.765 52.037 0.525 0.000 0.799 39 A CB 0.299 19.473 19.000 0.290 0.000 1.194 39 A HN 1.247 nan 8.150 nan 0.000 0.479 40 F N 2.931 122.876 119.950 -0.009 0.000 2.623 40 F HA 0.228 4.755 4.527 0.000 0.000 0.383 40 F C 0.423 176.120 175.800 -0.172 0.000 1.077 40 F CA 0.516 58.153 58.000 -0.605 0.000 1.268 40 F CB 0.284 38.952 39.000 -0.554 0.000 1.053 40 F HN 0.620 nan 8.300 nan 0.000 0.571 41 F N 5.546 124.825 119.950 -1.117 0.000 2.532 41 F HA 0.277 4.804 4.527 0.000 0.000 0.278 41 F C 0.432 175.661 175.800 -0.952 0.000 0.975 41 F CA 0.631 58.207 58.000 -0.707 0.000 1.292 41 F CB 0.419 39.174 39.000 -0.408 0.000 1.112 41 F HN 0.728 nan 8.300 nan 0.000 0.703 42 C N -1.104 117.473 119.300 -1.205 0.000 3.176 42 C HA 0.646 5.106 4.460 0.000 0.000 0.343 42 C C -1.081 173.655 174.990 -0.424 0.000 1.332 42 C CA -1.562 56.969 59.018 -0.812 0.000 1.200 42 C CB 0.332 27.831 27.740 -0.401 0.000 1.440 42 C HN 0.007 nan 8.230 nan 0.000 0.458 43 V N 1.826 121.724 119.914 -0.028 0.000 2.539 43 V HA 0.846 4.966 4.120 0.000 0.000 0.292 43 V C 0.729 176.946 176.094 0.206 0.000 1.045 43 V CA 0.979 63.376 62.300 0.162 0.000 0.945 43 V CB 1.281 33.244 31.823 0.235 0.000 0.993 43 V HN 1.682 nan 8.190 nan 0.000 0.464 44 A N 4.823 127.817 122.820 0.289 0.000 2.594 44 A HA 0.849 5.169 4.320 0.000 0.000 0.291 44 A C -0.852 176.619 177.584 -0.188 0.000 1.105 44 A CA -0.843 51.245 52.037 0.085 0.000 0.694 44 A CB 1.774 20.712 19.000 -0.104 0.000 1.291 44 A HN 0.721 nan 8.150 nan 0.000 0.410 45 R N 0.336 120.369 120.500 -0.780 0.000 2.589 45 R HA 0.643 4.983 4.340 0.000 0.000 0.293 45 R C -1.893 173.959 176.300 -0.746 0.000 0.963 45 R CA -0.688 54.618 56.100 -1.323 0.000 0.905 45 R CB 1.328 30.409 30.300 -2.031 0.000 1.144 45 R HN 0.646 nan 8.270 nan 0.000 0.459 46 L N 4.132 125.009 121.223 -0.576 0.000 2.324 46 L HA 0.328 4.668 4.340 0.000 0.000 0.274 46 L C -0.683 176.072 176.870 -0.192 0.000 1.012 46 L CA -0.372 54.260 54.840 -0.347 0.000 0.859 46 L CB 1.231 43.141 42.059 -0.247 0.000 1.224 46 L HN 0.629 nan 8.230 nan 0.000 0.429 47 Q N 2.342 122.051 119.800 -0.152 0.000 2.368 47 Q HA 0.275 4.615 4.340 0.000 0.000 0.237 47 Q C 0.113 176.114 176.000 0.002 0.000 0.987 47 Q CA 0.771 56.523 55.803 -0.086 0.000 0.896 47 Q CB 0.863 29.541 28.738 -0.100 0.000 1.241 47 Q HN 0.698 nan 8.270 nan 0.000 0.485 48 D N 0.096 120.469 120.400 -0.044 0.000 3.059 48 D HA -0.228 4.412 4.640 0.000 0.000 0.220 48 D C -1.289 174.864 176.300 -0.245 0.000 1.169 48 D CA 1.125 55.054 54.000 -0.117 0.000 0.902 48 D CB -1.358 39.356 40.800 -0.145 0.000 1.116 48 D HN 0.339 nan 8.370 nan 0.000 0.417 49 F N 0.098 119.970 119.950 -0.129 0.000 2.529 49 F HA 0.402 4.929 4.527 0.000 0.000 0.320 49 F C 0.482 176.121 175.800 -0.268 0.000 1.118 49 F CA -0.894 56.992 58.000 -0.190 0.000 0.915 49 F CB 1.834 40.717 39.000 -0.195 0.000 1.161 49 F HN -0.364 nan 8.300 nan 0.000 0.445 50 K N 3.877 124.103 120.400 -0.289 0.000 2.207 50 K HA 0.607 4.928 4.320 0.000 0.000 0.255 50 K C -1.275 175.021 176.600 -0.506 0.000 0.941 50 K CA -0.801 55.235 56.287 -0.419 0.000 0.825 50 K CB 1.759 33.892 32.500 -0.612 0.000 1.119 50 K HN 0.635 nan 8.250 nan 0.000 0.430 51 L N 2.208 123.267 121.223 -0.272 0.000 2.456 51 L HA 0.449 4.789 4.340 0.000 0.000 0.257 51 L C -0.682 176.070 176.870 -0.197 0.000 1.162 51 L CA 0.770 55.457 54.840 -0.255 0.000 0.808 51 L CB 1.141 43.143 42.059 -0.095 0.000 1.136 51 L HN 0.937 nan 8.230 nan 0.000 0.466 52 D N 0.003 120.253 120.400 -0.250 0.000 2.807 52 D HA 0.395 5.035 4.640 0.000 0.000 0.279 52 D C -1.840 174.257 176.300 -0.339 0.000 1.247 52 D CA -0.332 53.654 54.000 -0.022 0.000 0.749 52 D CB 0.564 41.533 40.800 0.283 0.000 1.264 52 D HN 0.220 nan 8.370 nan 0.000 0.421 53 F N -0.020 120.040 119.950 0.182 0.000 2.603 53 F HA 0.903 5.430 4.527 0.000 0.000 0.317 53 F C 0.983 176.888 175.800 0.174 0.000 1.066 53 F CA 0.023 58.109 58.000 0.143 0.000 0.941 53 F CB 2.616 41.708 39.000 0.155 0.000 1.291 53 F HN 0.511 nan 8.300 nan 0.000 0.472 54 G N 0.563 109.526 108.800 0.272 0.000 2.441 54 G HA2 0.266 4.227 3.960 0.000 0.000 0.294 54 G HA3 0.266 4.227 3.960 0.000 0.000 0.294 54 G C -2.229 172.780 174.900 0.181 0.000 1.393 54 G CA -1.063 44.223 45.100 0.309 0.000 0.796 54 G HN 0.397 nan 8.290 nan 0.000 0.494 55 N N 1.038 119.860 118.700 0.203 0.000 2.457 55 N HA 0.386 5.126 4.740 0.000 0.000 0.250 55 N C 0.060 175.637 175.510 0.111 0.000 0.982 55 N CA -0.203 52.913 53.050 0.110 0.000 0.941 55 N CB 1.784 40.322 38.487 0.085 0.000 1.120 55 N HN 0.537 nan 8.380 nan 0.000 0.505 56 S N 2.332 118.053 115.700 0.035 0.000 2.546 56 S HA -0.074 4.396 4.470 0.000 0.000 0.290 56 S C 0.684 175.301 174.600 0.029 0.000 1.290 56 S CA 0.186 58.392 58.200 0.009 0.000 1.069 56 S CB 0.102 63.253 63.200 -0.082 0.000 0.846 56 S HN 0.461 nan 8.310 nan 0.000 0.495 57 Q N 2.615 122.441 119.800 0.043 0.000 2.437 57 Q HA -0.258 4.082 4.340 0.000 0.000 0.274 57 Q C 1.083 177.098 176.000 0.025 0.000 1.165 57 Q CA 1.347 57.166 55.803 0.028 0.000 0.925 57 Q CB -2.431 26.316 28.738 0.014 0.000 1.327 57 Q HN 1.708 nan 8.270 nan 0.000 0.505 58 G N -0.915 107.908 108.800 0.038 0.000 2.184 58 G HA2 -0.356 3.604 3.960 0.000 0.000 0.264 58 G HA3 -0.356 3.604 3.960 0.000 0.000 0.264 58 G C 0.134 175.052 174.900 0.029 0.000 0.975 58 G CA 0.805 45.924 45.100 0.032 0.000 0.642 58 G HN 0.382 nan 8.290 nan 0.000 0.536 59 K N 0.803 121.217 120.400 0.024 0.000 2.174 59 K HA 0.502 4.822 4.320 0.000 0.000 0.275 59 K C -0.164 176.443 176.600 0.013 0.000 1.015 59 K CA -0.099 56.196 56.287 0.013 0.000 0.933 59 K CB 1.027 33.529 32.500 0.003 0.000 1.025 59 K HN 0.068 nan 8.250 nan 0.000 0.463 60 T N 1.452 116.010 114.554 0.005 0.000 2.744 60 T HA 0.046 4.396 4.350 0.000 0.000 0.291 60 T C 0.031 174.704 174.700 -0.046 0.000 0.957 60 T CA -0.337 61.760 62.100 -0.005 0.000 1.002 60 T CB 1.066 69.940 68.868 0.010 0.000 0.919 60 T HN 0.551 nan 8.240 nan 0.000 0.468 61 S N 3.144 118.809 115.700 -0.057 0.000 2.575 61 S HA -0.043 4.427 4.470 0.000 0.000 0.295 61 S C 1.291 175.737 174.600 -0.258 0.000 1.267 61 S CA -0.214 57.925 58.200 -0.101 0.000 1.074 61 S CB 0.368 63.553 63.200 -0.025 0.000 0.829 61 S HN 0.558 nan 8.310 nan 0.000 0.497 62 Q N 3.597 123.224 119.800 -0.289 0.000 2.425 62 Q HA 0.037 4.377 4.340 0.000 0.000 0.204 62 Q C 1.792 177.371 176.000 -0.702 0.000 0.933 62 Q CA 0.728 56.257 55.803 -0.458 0.000 0.939 62 Q CB -0.223 28.396 28.738 -0.198 0.000 1.044 62 Q HN 0.799 nan 8.270 nan 0.000 0.513 63 T N -1.110 113.115 114.554 -0.548 0.000 2.939 63 T HA -0.044 4.306 4.350 0.000 0.000 0.254 63 T C 1.087 175.335 174.700 -0.754 0.000 1.041 63 T CA 0.689 62.416 62.100 -0.621 0.000 1.142 63 T CB -0.086 68.397 68.868 -0.641 0.000 0.874 63 T HN 0.404 nan 8.240 nan 0.000 0.452 64 W N -0.025 121.041 121.300 -0.390 0.000 2.872 64 W HA 0.247 4.907 4.660 0.000 0.000 0.266 64 W C 0.466 176.801 176.519 -0.307 0.000 1.276 64 W CA -0.361 56.818 57.345 -0.278 0.000 1.471 64 W CB 0.071 29.311 29.460 -0.366 0.000 1.071 64 W HN 0.378 nan 8.180 nan 0.000 0.619 65 H N -0.658 118.318 119.070 -0.158 0.000 2.839 65 H HA -0.053 4.503 4.556 0.000 0.000 0.298 65 H C 0.345 175.547 175.328 -0.211 0.000 1.224 65 H CA 0.802 56.631 56.048 -0.364 0.000 1.144 65 H CB -1.608 27.480 29.762 -1.123 0.000 1.372 65 H HN 0.250 nan 8.280 nan 0.000 0.408 66 G N -1.946 106.838 108.800 -0.026 0.000 2.495 66 G HA2 0.526 4.486 3.960 0.000 0.000 0.294 66 G HA3 0.526 4.486 3.960 0.000 0.000 0.294 66 G C 0.115 175.003 174.900 -0.020 0.000 1.397 66 G CA -0.330 44.772 45.100 0.004 0.000 0.790 66 G HN 0.533 nan 8.290 nan 0.000 0.486 67 G N -0.725 108.098 108.800 0.040 0.000 2.559 67 G HA2 0.509 4.469 3.960 0.000 0.000 0.235 67 G HA3 0.509 4.469 3.960 0.000 0.000 0.235 67 G C 0.426 175.357 174.900 0.053 0.000 1.266 67 G CA 0.263 45.428 45.100 0.108 0.000 0.847 67 G HN 1.237 nan 8.290 nan 0.000 0.583 68 I N -0.660 119.936 120.570 0.044 0.000 2.648 68 I HA 0.759 4.929 4.170 0.000 0.000 0.304 68 I C 0.494 176.730 176.117 0.198 0.000 1.009 68 I CA -1.345 59.926 61.300 -0.049 0.000 1.114 68 I CB 2.031 39.992 38.000 -0.065 0.000 1.293 68 I HN 0.568 nan 8.210 nan 0.000 0.449 69 A N 3.538 126.547 122.820 0.314 0.000 2.477 69 A HA 0.533 4.853 4.320 0.000 0.000 0.246 69 A C 0.169 177.832 177.584 0.131 0.000 1.078 69 A CA 0.257 52.274 52.037 -0.034 0.000 0.770 69 A CB 0.235 19.236 19.000 0.001 0.000 1.011 69 A HN 0.907 nan 8.150 nan 0.000 0.494 70 T N 0.923 115.471 114.554 -0.011 0.000 2.792 70 T HA 0.642 4.992 4.350 0.000 0.000 0.303 70 T C -0.926 173.743 174.700 -0.052 0.000 1.310 70 T CA -0.101 62.057 62.100 0.097 0.000 1.007 70 T CB 0.732 69.459 68.868 -0.234 0.000 1.335 70 T HN 1.146 nan 8.240 nan 0.000 0.504 71 I N 0.419 120.978 120.570 -0.019 0.000 2.969 71 I HA 0.954 5.124 4.170 0.000 0.000 0.307 71 I C -1.491 174.767 176.117 0.235 0.000 1.149 71 I CA -1.441 59.785 61.300 -0.122 0.000 1.008 71 I CB 2.285 40.022 38.000 -0.438 0.000 1.232 71 I HN 0.693 nan 8.210 nan 0.000 0.435 72 F N 0.277 120.394 119.950 0.278 0.000 2.645 72 F HA 0.594 5.121 4.527 0.000 0.000 0.310 72 F C -0.984 174.818 175.800 0.003 0.000 1.102 72 F CA -1.126 57.014 58.000 0.233 0.000 0.952 72 F CB 1.173 40.269 39.000 0.158 0.000 1.326 72 F HN 0.537 nan 8.300 nan 0.000 0.456 73 Q N 1.465 121.243 119.800 -0.037 0.000 2.286 73 Q HA 0.461 4.801 4.340 0.000 0.000 0.267 73 Q C -0.649 175.328 176.000 -0.037 0.000 1.028 73 Q CA -0.025 55.489 55.803 -0.481 0.000 0.901 73 Q CB 1.106 29.544 28.738 -0.500 0.000 1.183 73 Q HN 0.671 nan 8.270 nan 0.000 0.392 74 S N 3.758 119.382 115.700 -0.127 0.000 2.750 74 S HA 0.400 4.871 4.470 0.000 0.000 0.276 74 S C -2.682 171.892 174.600 -0.044 0.000 1.165 74 S CA -1.628 56.584 58.200 0.020 0.000 1.047 74 S CB 0.961 64.222 63.200 0.101 0.000 1.056 74 S HN 0.258 nan 8.310 nan 0.000 0.481 75 P HA 0.269 nan 4.420 nan 0.000 0.264 75 P C 1.072 178.367 177.300 -0.009 0.000 1.183 75 P CA 1.433 64.514 63.100 -0.031 0.000 0.763 75 P CB 0.541 32.229 31.700 -0.020 0.000 0.807 76 G N 2.524 111.318 108.800 -0.011 0.000 2.454 76 G HA2 -0.238 3.722 3.960 0.000 0.000 0.225 76 G HA3 -0.238 3.722 3.960 0.000 0.000 0.225 76 G C 0.077 174.987 174.900 0.017 0.000 1.138 76 G CA 0.125 45.229 45.100 0.008 0.000 0.667 76 G HN 0.545 nan 8.290 nan 0.000 0.512 77 D N 1.948 122.354 120.400 0.009 0.000 2.363 77 D HA 0.523 5.163 4.640 0.000 0.000 0.240 77 D C 0.739 177.046 176.300 0.012 0.000 1.236 77 D CA 1.026 55.037 54.000 0.018 0.000 0.927 77 D CB 0.448 41.237 40.800 -0.019 0.000 1.150 77 D HN 0.873 nan 8.370 nan 0.000 0.458 78 E N -1.765 118.462 120.200 0.045 0.000 2.392 78 E HA 0.598 4.948 4.350 0.000 0.000 0.279 78 E C -1.796 174.819 176.600 0.025 0.000 0.964 78 E CA -1.011 55.382 56.400 -0.012 0.000 0.777 78 E CB 1.396 31.065 29.700 -0.051 0.000 1.249 78 E HN 0.125 nan 8.360 nan 0.000 0.449 79 V N 1.778 121.604 119.914 -0.146 0.000 2.531 79 V HA 0.405 4.525 4.120 0.000 0.000 0.301 79 V C -1.308 174.545 176.094 -0.402 0.000 1.034 79 V CA -0.606 61.606 62.300 -0.145 0.000 0.865 79 V CB 1.121 32.859 31.823 -0.142 0.000 0.995 79 V HN 0.670 nan 8.190 nan 0.000 0.424 80 W N 2.802 123.616 121.300 -0.810 0.000 2.520 80 W HA 0.772 5.432 4.660 0.000 0.000 0.323 80 W C 0.605 176.987 176.519 -0.229 0.000 1.062 80 W CA 0.077 57.077 57.345 -0.576 0.000 1.215 80 W CB 2.134 31.026 29.460 -0.947 0.000 1.340 80 W HN 0.817 nan 8.180 nan 0.000 0.516 81 G N 0.269 109.220 108.800 0.252 0.000 2.976 81 G HA2 0.688 4.648 3.960 0.000 0.000 0.276 81 G HA3 0.688 4.648 3.960 0.000 0.000 0.276 81 G C -1.883 173.093 174.900 0.127 0.000 1.207 81 G CA -0.656 44.444 45.100 -0.000 0.000 0.803 81 G HN 0.245 nan 8.290 nan 0.000 0.572 82 V N -0.015 119.867 119.914 -0.053 0.000 2.760 82 V HA 0.498 4.618 4.120 0.000 0.000 0.309 82 V C -0.520 175.511 176.094 -0.106 0.000 1.077 82 V CA -0.630 61.639 62.300 -0.052 0.000 0.910 82 V CB 1.915 33.687 31.823 -0.085 0.000 1.008 82 V HN 0.559 nan 8.190 nan 0.000 0.424 83 V N 3.606 123.432 119.914 -0.146 0.000 2.406 83 V HA 0.365 4.485 4.120 0.000 0.000 0.272 83 V C -0.795 175.154 176.094 -0.242 0.000 1.043 83 V CA -0.400 61.870 62.300 -0.050 0.000 0.915 83 V CB 0.920 32.791 31.823 0.078 0.000 0.988 83 V HN 0.861 nan 8.190 nan 0.000 0.466 84 W N 4.233 125.482 121.300 -0.085 0.000 2.478 84 W HA 0.585 5.245 4.660 0.000 0.000 0.318 84 W C 0.384 176.834 176.519 -0.115 0.000 1.062 84 W CA -0.488 56.837 57.345 -0.033 0.000 1.210 84 W CB 1.426 30.924 29.460 0.062 0.000 1.325 84 W HN 0.424 nan 8.180 nan 0.000 0.496 88 K N 0.108 120.697 120.400 0.314 0.000 2.360 88 K HA -0.087 4.233 4.320 0.000 0.000 0.201 88 K C 1.546 178.237 176.600 0.152 0.000 1.046 88 K CA 1.697 58.170 56.287 0.309 0.000 0.940 88 K CB -0.003 32.587 32.500 0.150 0.000 0.748 88 K HN 0.622 nan 8.250 nan 0.000 0.465 89 S N 0.452 116.230 115.700 0.131 0.000 2.515 89 S HA -0.057 4.413 4.470 0.000 0.000 0.231 89 S C 1.074 175.722 174.600 0.080 0.000 0.987 89 S CA 0.928 59.171 58.200 0.072 0.000 0.936 89 S CB -0.175 63.058 63.200 0.054 0.000 0.766 89 S HN 0.287 nan 8.310 nan 0.000 0.528 90 N N 0.839 119.641 118.700 0.170 0.000 2.353 90 N HA 0.271 5.011 4.740 0.000 0.000 0.185 90 N C 1.111 176.683 175.510 0.104 0.000 1.098 90 N CA 0.035 53.185 53.050 0.166 0.000 0.872 90 N CB -0.339 38.294 38.487 0.243 0.000 0.970 90 N HN 0.126 nan 8.380 nan 0.000 0.467 91 L N 1.449 122.655 121.223 -0.029 0.000 1.965 91 L HA -0.283 4.057 4.340 0.000 0.000 0.226 91 L C 1.700 178.485 176.870 -0.143 0.000 1.083 91 L CA 1.784 56.444 54.840 -0.300 0.000 0.790 91 L CB -0.793 41.070 42.059 -0.327 0.000 0.898 91 L HN 0.281 nan 8.230 nan 0.000 0.439 92 N N -1.330 117.319 118.700 -0.085 0.000 2.149 92 N HA -0.181 4.560 4.740 0.000 0.000 0.188 92 N C 2.040 177.524 175.510 -0.043 0.000 1.019 92 N CA 1.494 54.511 53.050 -0.053 0.000 0.857 92 N CB -0.436 38.029 38.487 -0.038 0.000 0.997 92 N HN 0.425 nan 8.380 nan 0.000 0.426 93 S N 0.883 116.563 115.700 -0.033 0.000 2.359 93 S HA -0.088 4.382 4.470 0.000 0.000 0.224 93 S C 1.896 176.457 174.600 -0.065 0.000 1.035 93 S CA 0.679 58.858 58.200 -0.036 0.000 1.018 93 S CB -0.269 62.920 63.200 -0.018 0.000 0.876 93 S HN 0.201 nan 8.310 nan 0.000 0.448 94 L N 1.866 123.053 121.223 -0.059 0.000 2.056 94 L HA -0.024 4.317 4.340 0.000 0.000 0.207 94 L C 1.810 178.578 176.870 -0.170 0.000 1.078 94 L CA 2.132 56.897 54.840 -0.125 0.000 0.749 94 L CB -1.003 41.019 42.059 -0.063 0.000 0.901 94 L HN 0.200 nan 8.230 nan 0.000 0.433 95 D N -0.418 119.949 120.400 -0.054 0.000 2.092 95 D HA -0.214 4.426 4.640 0.000 0.000 0.193 95 D C 2.128 178.378 176.300 -0.083 0.000 0.994 95 D CA 1.306 55.304 54.000 -0.004 0.000 0.828 95 D CB -0.177 40.649 40.800 0.043 0.000 0.963 95 D HN 0.343 nan 8.370 nan 0.000 0.450 96 E N 0.626 120.787 120.200 -0.066 0.000 2.204 96 E HA -0.161 4.189 4.350 0.000 0.000 0.195 96 E C 1.830 178.374 176.600 -0.094 0.000 0.990 96 E CA 0.742 57.106 56.400 -0.059 0.000 0.821 96 E CB 0.015 29.689 29.700 -0.043 0.000 0.750 96 E HN 0.427 nan 8.360 nan 0.000 0.477 97 Q N -0.270 119.446 119.800 -0.141 0.000 2.230 97 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 97 Q C 0.955 176.814 176.000 -0.235 0.000 0.963 97 Q CA 0.753 56.455 55.803 -0.168 0.000 0.866 97 Q CB 0.244 28.869 28.738 -0.188 0.000 0.931 97 Q HN 0.139 nan 8.270 nan 0.000 0.452 98 E N -0.520 119.458 120.200 -0.371 0.000 2.451 98 E HA 0.100 4.450 4.350 0.000 0.000 0.194 98 E C 0.239 176.753 176.600 -0.143 0.000 1.027 98 E CA 0.135 56.224 56.400 -0.519 0.000 0.914 98 E CB 0.674 29.583 29.700 -1.319 0.000 1.054 98 E HN 0.408 nan 8.360 nan 0.000 0.461 99 G N 1.621 110.393 108.800 -0.047 0.000 2.366 99 G HA2 -0.294 3.666 3.960 0.000 0.000 0.299 99 G HA3 -0.294 3.666 3.960 0.000 0.000 0.299 99 G C 1.051 176.007 174.900 0.092 0.000 1.020 99 G CA 0.536 45.665 45.100 0.049 0.000 1.026 99 G HN 0.275 nan 8.290 nan 0.000 0.512 100 V N -0.067 119.890 119.914 0.072 0.000 2.379 100 V HA -0.105 4.015 4.120 0.000 0.000 0.245 100 V C 2.810 178.949 176.094 0.074 0.000 1.044 100 V CA 2.512 64.882 62.300 0.116 0.000 1.036 100 V CB -0.323 31.583 31.823 0.138 0.000 0.664 100 V HN 0.595 nan 8.190 nan 0.000 0.453 101 K N 1.112 121.539 120.400 0.044 0.000 2.097 101 K HA -0.129 4.191 4.320 0.000 0.000 0.206 101 K C 2.006 178.623 176.600 0.028 0.000 1.049 101 K CA 1.778 58.083 56.287 0.030 0.000 0.933 101 K CB -0.281 32.228 32.500 0.015 0.000 0.717 101 K HN 0.628 nan 8.250 nan 0.000 0.442 102 S N -0.135 115.582 115.700 0.028 0.000 2.605 102 S HA 0.232 4.703 4.470 0.000 0.000 0.217 102 S C 0.779 175.394 174.600 0.025 0.000 0.958 102 S CA -0.115 58.098 58.200 0.022 0.000 0.919 102 S CB 0.074 63.283 63.200 0.016 0.000 0.780 102 S HN 0.458 nan 8.310 nan 0.000 0.507 106 V N 2.409 122.539 119.914 0.360 0.000 2.715 106 V HA 0.731 4.851 4.120 0.000 0.000 0.310 106 V C -0.960 175.287 176.094 0.255 0.000 1.054 106 V CA -0.754 61.695 62.300 0.248 0.000 0.928 106 V CB 1.917 33.836 31.823 0.160 0.000 1.007 106 V HN 0.585 nan 8.190 nan 0.000 0.437 107 V N 7.058 127.050 119.914 0.129 0.000 2.715 107 V HA 0.356 4.476 4.120 0.000 0.000 0.299 107 V C 0.228 176.278 176.094 -0.073 0.000 1.054 107 V CA 0.261 62.511 62.300 -0.084 0.000 1.077 107 V CB 0.929 32.699 31.823 -0.089 0.000 0.972 107 V HN 0.767 nan 8.190 nan 0.000 0.484 108 I N 1.058 121.536 120.570 -0.153 0.000 2.969 108 I HA 0.736 4.906 4.170 0.000 0.000 0.307 108 I C -0.630 175.440 176.117 -0.077 0.000 1.149 108 I CA -0.903 60.363 61.300 -0.057 0.000 1.008 108 I CB 2.337 40.340 38.000 0.003 0.000 1.232 108 I HN 0.623 nan 8.210 nan 0.000 0.435 109 E N 3.623 123.802 120.200 -0.035 0.000 2.171 109 E HA 0.659 5.009 4.350 0.000 0.000 0.271 109 E C -1.411 175.169 176.600 -0.033 0.000 0.916 109 E CA -0.816 55.564 56.400 -0.034 0.000 0.774 109 E CB 2.240 31.926 29.700 -0.024 0.000 1.128 109 E HN 0.679 nan 8.360 nan 0.000 0.403 110 V N 0.864 120.742 119.914 -0.060 0.000 2.914 110 V HA 0.628 4.749 4.120 0.000 0.000 0.314 110 V C -1.022 174.981 176.094 -0.152 0.000 1.084 110 V CA -1.032 61.199 62.300 -0.117 0.000 0.963 110 V CB 1.896 33.601 31.823 -0.197 0.000 1.025 110 V HN 0.635 nan 8.190 nan 0.000 0.432 111 K N 2.729 123.031 120.400 -0.163 0.000 2.507 111 K HA 0.698 5.018 4.320 0.000 0.000 0.253 111 K C -0.623 175.823 176.600 -0.257 0.000 0.969 111 K CA -0.502 55.683 56.287 -0.170 0.000 0.908 111 K CB 1.944 34.386 32.500 -0.097 0.000 1.127 111 K HN 0.903 nan 8.250 nan 0.000 0.437 112 V N -1.009 118.689 119.914 -0.360 0.000 3.204 112 V HA 0.984 5.104 4.120 0.000 0.000 0.316 112 V C -0.673 175.240 176.094 -0.301 0.000 1.160 112 V CA -1.015 61.010 62.300 -0.458 0.000 1.044 112 V CB 1.763 33.076 31.823 -0.850 0.000 1.136 112 V HN 0.690 nan 8.190 nan 0.000 0.455 113 A N 0.646 123.291 122.820 -0.292 0.000 2.517 113 A HA 0.767 5.087 4.320 0.000 0.000 0.297 113 A C -0.096 177.413 177.584 -0.124 0.000 1.050 113 A CA 0.001 51.935 52.037 -0.171 0.000 0.694 113 A CB 1.139 20.057 19.000 -0.136 0.000 1.277 113 A HN 1.884 nan 8.150 nan 0.000 0.400 114 T N -0.179 114.350 114.554 -0.042 0.000 2.680 114 T HA 0.133 4.483 4.350 0.000 0.000 0.314 114 T C 0.865 175.626 174.700 0.101 0.000 1.045 114 T CA 0.647 62.773 62.100 0.043 0.000 1.025 114 T CB 0.165 69.041 68.868 0.012 0.000 1.000 114 T HN 0.637 nan 8.240 nan 0.000 0.535 115 Q N -0.328 119.584 119.800 0.186 0.000 2.500 115 Q HA -0.049 4.291 4.340 0.000 0.000 0.213 115 Q C 1.576 177.632 176.000 0.092 0.000 0.974 115 Q CA 0.838 56.760 55.803 0.198 0.000 0.918 115 Q CB -0.046 28.785 28.738 0.157 0.000 0.980 115 Q HN 0.683 nan 8.270 nan 0.000 0.505 116 E N -0.559 119.672 120.200 0.051 0.000 2.478 116 E HA 0.044 4.394 4.350 0.000 0.000 0.194 116 E C 0.834 177.442 176.600 0.013 0.000 1.045 116 E CA 0.561 56.974 56.400 0.022 0.000 0.868 116 E CB 0.390 30.092 29.700 0.004 0.000 0.885 116 E HN 0.434 nan 8.360 nan 0.000 0.505 117 G N 1.169 109.977 108.800 0.013 0.000 2.141 117 G HA2 -0.325 3.635 3.960 0.000 0.000 0.231 117 G HA3 -0.325 3.635 3.960 0.000 0.000 0.231 117 G C 0.215 175.103 174.900 -0.020 0.000 0.984 117 G CA 0.252 45.349 45.100 -0.006 0.000 0.660 117 G HN 0.220 nan 8.290 nan 0.000 0.525 118 K N 0.944 121.331 120.400 -0.022 0.000 2.262 118 K HA 0.444 4.765 4.320 0.000 0.000 0.282 118 K C 0.338 176.913 176.600 -0.041 0.000 1.066 118 K CA -0.498 55.773 56.287 -0.026 0.000 0.901 118 K CB 0.513 33.001 32.500 -0.021 0.000 1.089 118 K HN 0.362 nan 8.250 nan 0.000 0.476 119 E N 4.475 124.647 120.200 -0.046 0.000 2.366 119 E HA 0.232 4.582 4.350 0.000 0.000 0.266 119 E C -0.849 175.719 176.600 -0.053 0.000 1.051 119 E CA -0.337 56.022 56.400 -0.067 0.000 0.884 119 E CB 0.675 30.337 29.700 -0.063 0.000 1.006 119 E HN 0.501 nan 8.360 nan 0.000 0.417 120 I N 2.420 122.941 120.570 -0.082 0.000 2.722 120 I HA 0.197 4.367 4.170 0.000 0.000 0.295 120 I C -0.671 175.386 176.117 -0.101 0.000 1.161 120 I CA -0.835 60.430 61.300 -0.059 0.000 1.032 120 I CB 2.512 40.499 38.000 -0.021 0.000 1.244 120 I HN 0.409 nan 8.210 nan 0.000 0.421 121 T N 3.885 118.396 114.554 -0.072 0.000 2.767 121 T HA 0.495 4.845 4.350 0.000 0.000 0.288 121 T C -0.468 174.198 174.700 -0.057 0.000 0.963 121 T CA -0.261 61.796 62.100 -0.071 0.000 1.019 121 T CB 0.592 69.433 68.868 -0.044 0.000 0.923 121 T HN 0.536 nan 8.240 nan 0.000 0.468 122 C N 2.231 121.499 119.300 -0.053 0.000 3.108 122 C HA 0.709 5.169 4.460 0.000 0.000 0.321 122 C C 0.144 175.169 174.990 0.058 0.000 1.357 122 C CA -1.179 57.853 59.018 0.024 0.000 1.562 122 C CB 1.927 29.700 27.740 0.056 0.000 2.003 122 C HN 0.888 nan 8.230 nan 0.000 0.460 123 R N 0.820 121.410 120.500 0.150 0.000 2.460 123 R HA 0.695 5.035 4.340 0.000 0.000 0.303 123 R C -0.343 176.040 176.300 0.137 0.000 0.968 123 R CA 0.295 56.442 56.100 0.077 0.000 0.889 123 R CB 1.498 31.856 30.300 0.097 0.000 1.123 123 R HN 0.908 nan 8.270 nan 0.000 0.455 124 S N 2.074 117.722 115.700 -0.087 0.000 2.973 124 S HA 0.635 5.105 4.470 0.000 0.000 0.317 124 S C -1.980 172.354 174.600 -0.442 0.000 1.196 124 S CA -0.542 57.653 58.200 -0.009 0.000 0.894 124 S CB 0.855 64.182 63.200 0.212 0.000 1.292 124 S HN 0.490 nan 8.310 nan 0.000 0.614 125 Y N 0.314 120.715 120.300 0.169 0.000 2.552 125 Y HA 0.659 5.209 4.550 0.000 0.000 0.337 125 Y C -0.680 175.418 175.900 0.330 0.000 1.094 125 Y CA -1.003 57.196 58.100 0.164 0.000 1.028 125 Y CB 1.608 40.030 38.460 -0.063 0.000 1.321 125 Y HN 0.728 nan 8.280 nan 0.000 0.456 129 N N 1.244 120.038 118.700 0.157 0.000 2.577 129 N HA 0.541 5.281 4.740 0.000 0.000 0.275 129 N C -1.351 174.267 175.510 0.180 0.000 1.091 129 N CA -0.434 52.683 53.050 0.112 0.000 0.843 129 N CB 1.434 39.953 38.487 0.054 0.000 1.295 129 N HN 0.679 nan 8.380 nan 0.000 0.530 130 Y N -0.160 120.132 120.300 -0.014 0.000 2.689 130 Y HA 0.605 5.155 4.550 0.000 0.000 0.333 130 Y C -1.543 174.360 175.900 0.004 0.000 1.208 130 Y CA -1.035 57.059 58.100 -0.010 0.000 1.055 130 Y CB 0.920 39.372 38.460 -0.013 0.000 1.304 130 Y HN 0.150 nan 8.280 nan 0.000 0.455 131 E N 1.256 121.426 120.200 -0.050 0.000 2.199 131 E HA 0.447 4.797 4.350 0.000 0.000 0.265 131 E C -1.088 175.573 176.600 0.102 0.000 0.882 131 E CA -1.157 55.167 56.400 -0.126 0.000 0.759 131 E CB 2.044 31.725 29.700 -0.032 0.000 1.148 131 E HN 0.642 nan 8.360 nan 0.000 0.412 132 S N 1.621 117.356 115.700 0.057 0.000 2.573 132 S HA 0.251 4.721 4.470 0.000 0.000 0.297 132 S C -0.249 174.475 174.600 0.206 0.000 1.280 132 S CA 0.021 58.376 58.200 0.258 0.000 1.061 132 S CB 0.418 63.732 63.200 0.190 0.000 0.812 132 S HN 0.585 nan 8.310 nan 0.000 0.500 133 A N 4.475 127.444 122.820 0.249 0.000 2.532 133 A HA 0.663 4.983 4.320 0.000 0.000 0.296 133 A C -3.010 174.685 177.584 0.185 0.000 1.058 133 A CA -1.510 50.633 52.037 0.177 0.000 0.729 133 A CB 1.161 20.250 19.000 0.148 0.000 1.285 133 A HN 0.517 nan 8.150 nan 0.000 0.396 134 P HA 0.288 nan 4.420 nan 0.000 0.269 134 P C -2.719 174.576 177.300 -0.008 0.000 1.215 134 P CA -0.778 62.346 63.100 0.041 0.000 0.780 134 P CB 0.202 31.916 31.700 0.024 0.000 0.898 135 P HA 0.050 nan 4.420 nan 0.000 0.276 135 P C 0.002 177.293 177.300 -0.014 0.000 1.244 135 P CA -0.166 62.863 63.100 -0.120 0.000 0.801 135 P CB 0.547 32.010 31.700 -0.394 0.000 1.006 136 S N 1.311 117.059 115.700 0.079 0.000 2.593 136 S HA 0.190 4.660 4.470 0.000 0.000 0.269 136 S C -1.763 172.924 174.600 0.146 0.000 1.334 136 S CA -0.872 57.416 58.200 0.147 0.000 1.015 136 S CB -0.243 63.073 63.200 0.194 0.000 0.912 136 S HN 0.273 nan 8.310 nan 0.000 0.541 137 P HA -0.088 nan 4.420 nan 0.000 0.219 137 P C 1.129 178.512 177.300 0.138 0.000 1.146 137 P CA 1.134 64.300 63.100 0.109 0.000 0.808 137 P CB 0.027 31.791 31.700 0.108 0.000 0.779 138 Q N -2.377 117.564 119.800 0.234 0.000 2.083 138 Q HA -0.151 4.189 4.340 0.000 0.000 0.198 138 Q C 1.997 178.183 176.000 0.310 0.000 0.969 138 Q CA 1.139 57.114 55.803 0.287 0.000 0.838 138 Q CB -1.126 27.840 28.738 0.381 0.000 0.900 138 Q HN 0.264 nan 8.270 nan 0.000 0.436 139 Y N 1.634 122.005 120.300 0.118 0.000 2.181 139 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 139 Y C 2.121 177.899 175.900 -0.204 0.000 1.146 139 Y CA 1.618 59.566 58.100 -0.253 0.000 1.164 139 Y CB -0.054 38.178 38.460 -0.382 0.000 0.982 139 Y HN -0.007 nan 8.280 nan 0.000 0.515 140 K N 0.410 120.750 120.400 -0.099 0.000 2.057 140 K HA -0.205 4.115 4.320 0.000 0.000 0.207 140 K C 2.057 178.583 176.600 -0.123 0.000 1.049 140 K CA 1.808 57.987 56.287 -0.180 0.000 0.931 140 K CB -0.135 32.289 32.500 -0.127 0.000 0.714 140 K HN 0.261 nan 8.250 nan 0.000 0.440 141 K N 0.388 120.766 120.400 -0.037 0.000 2.097 141 K HA -0.114 4.206 4.320 0.000 0.000 0.206 141 K C 2.075 178.663 176.600 -0.019 0.000 1.049 141 K CA 1.125 57.408 56.287 -0.007 0.000 0.933 141 K CB -0.095 32.431 32.500 0.045 0.000 0.717 141 K HN 0.180 nan 8.250 nan 0.000 0.442 142 I N 1.476 122.025 120.570 -0.036 0.000 2.127 142 I HA -0.274 3.896 4.170 0.000 0.000 0.241 142 I C 2.356 178.413 176.117 -0.099 0.000 1.075 142 I CA 1.575 62.853 61.300 -0.038 0.000 1.334 142 I CB -0.940 37.032 38.000 -0.047 0.000 1.040 142 I HN 0.151 nan 8.210 nan 0.000 0.405 143 I N 0.333 120.775 120.570 -0.214 0.000 2.226 143 I HA -0.262 3.908 4.170 0.000 0.000 0.245 143 I C 1.747 177.830 176.117 -0.056 0.000 1.100 143 I CA 0.540 61.746 61.300 -0.157 0.000 1.374 143 I CB -0.279 37.595 38.000 -0.210 0.000 1.057 143 I HN 0.237 nan 8.210 nan 0.000 0.413 147 A N 1.082 123.936 122.820 0.056 0.000 1.908 147 A HA 0.024 4.345 4.320 0.000 0.000 0.218 147 A C 2.057 179.662 177.584 0.035 0.000 1.181 147 A CA 2.510 54.594 52.037 0.077 0.000 0.627 147 A CB -0.443 18.619 19.000 0.102 0.000 0.818 147 A HN 0.401 nan 8.150 nan 0.000 0.445 148 K N -0.322 120.086 120.400 0.013 0.000 2.001 148 K HA -0.199 4.121 4.320 0.000 0.000 0.208 148 K C 2.130 178.716 176.600 -0.023 0.000 1.048 148 K CA 1.580 57.862 56.287 -0.009 0.000 0.932 148 K CB -0.262 32.231 32.500 -0.011 0.000 0.715 148 K HN 0.608 nan 8.250 nan 0.000 0.437 149 E N 0.528 120.718 120.200 -0.017 0.000 2.035 149 E HA -0.234 4.116 4.350 0.000 0.000 0.204 149 E C 1.188 177.737 176.600 -0.085 0.000 1.025 149 E CA 1.682 58.059 56.400 -0.038 0.000 0.835 149 E CB -0.073 29.619 29.700 -0.013 0.000 0.764 149 E HN 0.322 nan 8.360 nan 0.000 0.457 150 N N -0.051 118.607 118.700 -0.070 0.000 2.501 150 N HA 0.008 4.749 4.740 0.000 0.000 0.195 150 N C 0.251 175.705 175.510 -0.093 0.000 1.213 150 N CA 0.978 53.941 53.050 -0.145 0.000 0.864 150 N CB 0.515 38.981 38.487 -0.035 0.000 0.999 150 N HN 0.383 nan 8.380 nan 0.000 0.454 151 G N 1.107 109.867 108.800 -0.068 0.000 2.338 151 G HA2 -0.279 3.681 3.960 0.000 0.000 0.296 151 G HA3 -0.279 3.681 3.960 0.000 0.000 0.296 151 G C -0.043 174.822 174.900 -0.057 0.000 1.040 151 G CA -0.144 44.918 45.100 -0.064 0.000 1.004 151 G HN 0.182 nan 8.290 nan 0.000 0.509 152 L N 0.244 121.449 121.223 -0.030 0.000 2.476 152 L HA 0.403 4.743 4.340 0.000 0.000 0.264 152 L C -1.355 175.390 176.870 -0.208 0.000 1.224 152 L CA -1.453 53.340 54.840 -0.078 0.000 0.821 152 L CB -0.006 42.089 42.059 0.060 0.000 1.101 152 L HN 0.021 nan 8.230 nan 0.000 0.488 153 P HA -0.027 nan 4.420 nan 0.000 0.261 153 P C 0.823 177.998 177.300 -0.209 0.000 1.173 153 P CA 0.282 63.105 63.100 -0.461 0.000 0.760 153 P CB 0.306 31.482 31.700 -0.873 0.000 0.783 154 L N 2.068 123.205 121.223 -0.143 0.000 2.081 154 L HA -0.234 4.106 4.340 0.000 0.000 0.212 154 L C 2.256 179.092 176.870 -0.057 0.000 1.080 154 L CA 1.594 56.386 54.840 -0.080 0.000 0.754 154 L CB -0.655 41.363 42.059 -0.067 0.000 0.893 154 L HN 0.502 nan 8.230 nan 0.000 0.433 155 E N -0.035 120.129 120.200 -0.060 0.000 2.072 155 E HA -0.250 4.100 4.350 0.000 0.000 0.191 155 E C 2.113 178.719 176.600 0.010 0.000 0.985 155 E CA 1.294 57.682 56.400 -0.020 0.000 0.801 155 E CB -0.202 29.496 29.700 -0.002 0.000 0.750 155 E HN 0.492 nan 8.360 nan 0.000 0.452 156 Y N 1.782 122.012 120.300 -0.117 0.000 2.224 156 Y HA -0.181 4.369 4.550 0.000 0.000 0.289 156 Y C 2.299 178.192 175.900 -0.011 0.000 1.146 156 Y CA 2.041 60.116 58.100 -0.041 0.000 1.182 156 Y CB -0.108 38.285 38.460 -0.112 0.000 0.983 156 Y HN 0.103 nan 8.280 nan 0.000 0.524 157 Q N -0.304 119.486 119.800 -0.017 0.000 2.181 157 Q HA -0.207 4.134 4.340 0.000 0.000 0.205 157 Q C 2.010 177.946 176.000 -0.106 0.000 0.980 157 Q CA 1.417 57.183 55.803 -0.061 0.000 0.862 157 Q CB -0.122 28.604 28.738 -0.020 0.000 0.905 157 Q HN 0.469 nan 8.270 nan 0.000 0.429 158 E N 1.027 121.176 120.200 -0.086 0.000 2.110 158 E HA -0.157 4.193 4.350 0.000 0.000 0.193 158 E C 1.726 178.268 176.600 -0.097 0.000 0.988 158 E CA 1.086 57.444 56.400 -0.071 0.000 0.804 158 E CB 0.043 29.717 29.700 -0.043 0.000 0.745 158 E HN 0.353 nan 8.360 nan 0.000 0.458 159 K N 0.216 120.518 120.400 -0.163 0.000 2.103 159 K HA -0.014 4.306 4.320 0.000 0.000 0.204 159 K C 2.389 178.883 176.600 -0.178 0.000 1.052 159 K CA 0.615 56.798 56.287 -0.174 0.000 0.945 159 K CB -0.090 32.261 32.500 -0.248 0.000 0.722 159 K HN 0.103 nan 8.250 nan 0.000 0.443 160 L N 1.175 122.249 121.223 -0.249 0.000 2.056 160 L HA -0.174 4.166 4.340 0.000 0.000 0.207 160 L C 2.112 178.930 176.870 -0.087 0.000 1.078 160 L CA 1.389 56.140 54.840 -0.148 0.000 0.749 160 L CB -0.308 41.668 42.059 -0.137 0.000 0.901 160 L HN 0.117 nan 8.230 nan 0.000 0.433 161 K N 0.138 120.489 120.400 -0.082 0.000 2.283 161 K HA -0.047 4.273 4.320 0.000 0.000 0.202 161 K C 1.828 178.400 176.600 -0.047 0.000 1.048 161 K CA 1.036 57.289 56.287 -0.056 0.000 0.948 161 K CB -0.122 32.350 32.500 -0.046 0.000 0.742 161 K HN 0.249 nan 8.250 nan 0.000 0.458 162 A N 1.086 123.877 122.820 -0.048 0.000 2.251 162 A HA 0.123 4.443 4.320 0.000 0.000 0.209 162 A C 0.676 178.244 177.584 -0.026 0.000 1.187 162 A CA -0.167 51.851 52.037 -0.031 0.000 0.823 162 A CB -0.290 18.695 19.000 -0.025 0.000 0.846 162 A HN 0.112 nan 8.150 nan 0.000 0.486 163 I N 1.431 121.976 120.570 -0.041 0.000 2.598 163 I HA -0.009 4.161 4.170 0.000 0.000 0.284 163 I C 0.078 176.160 176.117 -0.058 0.000 1.140 163 I CA 0.172 61.443 61.300 -0.049 0.000 1.420 163 I CB 0.575 38.514 38.000 -0.102 0.000 1.387 163 I HN 0.284 nan 8.210 nan 0.000 0.553 164 E N 8.672 128.851 120.200 -0.036 0.000 2.180 164 E HA 0.193 4.543 4.350 0.000 0.000 0.283 164 E C -2.020 174.552 176.600 -0.047 0.000 1.061 164 E CA -1.552 54.833 56.400 -0.026 0.000 0.861 164 E CB 0.645 30.345 29.700 0.001 0.000 1.056 164 E HN 0.380 nan 8.360 nan 0.000 0.407 165 P HA 0.056 nan 4.420 nan 0.000 0.293 165 P C -0.819 176.486 177.300 0.009 0.000 1.304 165 P CA -0.545 62.533 63.100 -0.036 0.000 0.767 165 P CB 0.718 32.410 31.700 -0.014 0.000 1.247 166 N N -0.521 118.204 118.700 0.041 0.000 2.538 166 N HA 0.092 4.832 4.740 0.000 0.000 0.292 166 N C -0.459 175.107 175.510 0.093 0.000 1.262 166 N CA -0.552 52.540 53.050 0.071 0.000 0.976 166 N CB -0.651 37.891 38.487 0.091 0.000 1.161 166 N HN 0.284 nan 8.380 nan 0.000 0.598 167 D N -2.126 118.334 120.400 0.100 0.000 3.134 167 D HA 0.071 4.711 4.640 0.000 0.000 0.248 167 D C -0.994 175.373 176.300 0.112 0.000 1.273 167 D CA -0.354 53.696 54.000 0.084 0.000 0.904 167 D CB -0.893 39.938 40.800 0.052 0.000 1.089 167 D HN 0.455 nan 8.370 nan 0.000 0.478 168 Y N 0.988 121.306 120.300 0.029 0.000 2.330 168 Y HA 0.429 4.979 4.550 0.000 0.000 0.336 168 Y C 0.722 176.628 175.900 0.010 0.000 1.036 168 Y CA -0.432 57.680 58.100 0.020 0.000 1.125 168 Y CB 1.911 40.402 38.460 0.051 0.000 1.194 168 Y HN 0.159 nan 8.280 nan 0.000 0.469 169 T N 0.937 115.139 114.554 -0.587 0.000 3.328 169 T HA 0.354 4.705 4.350 0.000 0.000 0.305 169 T C 0.525 174.906 174.700 -0.533 0.000 0.939 169 T CA 0.047 61.926 62.100 -0.368 0.000 0.950 169 T CB -0.508 68.250 68.868 -0.183 0.000 1.182 169 T HN 0.778 nan 8.240 nan 0.000 0.545 170 G N 1.199 109.301 108.800 -1.163 0.000 2.616 170 G HA2 0.447 4.408 3.960 0.000 0.000 0.268 170 G HA3 0.447 4.408 3.960 0.000 0.000 0.268 170 G C -0.270 174.446 174.900 -0.307 0.000 1.213 170 G CA -0.889 43.779 45.100 -0.720 0.000 0.926 170 G HN 0.561 nan 8.290 nan 0.000 0.523 171 K N -1.202 119.128 120.400 -0.116 0.000 2.559 171 K HA 0.194 4.514 4.320 0.000 0.000 0.279 171 K C 0.230 176.896 176.600 0.110 0.000 0.967 171 K CA 0.213 56.502 56.287 0.003 0.000 1.000 171 K CB 0.177 32.681 32.500 0.005 0.000 0.890 171 K HN 0.469 nan 8.250 nan 0.000 0.501 172 V N -0.532 119.453 119.914 0.119 0.000 3.182 172 V HA 0.356 4.476 4.120 0.000 0.000 0.308 172 V C -0.323 175.811 176.094 0.066 0.000 1.240 172 V CA -1.027 61.367 62.300 0.157 0.000 1.063 172 V CB 1.372 33.319 31.823 0.207 0.000 1.076 172 V HN 0.845 nan 8.190 nan 0.000 0.446 173 S N 0.466 116.167 115.700 0.001 0.000 2.885 173 S HA -0.025 4.445 4.470 0.000 0.000 0.334 173 S C 1.071 175.659 174.600 -0.020 0.000 1.224 173 S CA 0.925 59.089 58.200 -0.059 0.000 1.080 173 S CB -0.387 62.707 63.200 -0.178 0.000 0.801 173 S HN 0.900 nan 8.310 nan 0.000 0.510 174 E N 3.477 123.670 120.200 -0.012 0.000 2.070 174 E HA -0.242 4.109 4.350 0.000 0.000 0.197 174 E C 1.890 178.491 176.600 0.002 0.000 1.004 174 E CA 1.814 58.215 56.400 0.000 0.000 0.805 174 E CB -0.123 29.576 29.700 -0.002 0.000 0.744 174 E HN 1.017 nan 8.360 nan 0.000 0.451 175 E N 0.506 120.700 120.200 -0.011 0.000 2.472 175 E HA -0.125 4.225 4.350 0.000 0.000 0.200 175 E C 1.741 178.348 176.600 0.011 0.000 1.046 175 E CA 0.659 57.058 56.400 -0.002 0.000 0.871 175 E CB -0.072 29.622 29.700 -0.011 0.000 0.806 175 E HN 0.361 nan 8.360 nan 0.000 0.533 176 I N 0.695 121.270 120.570 0.008 0.000 3.526 176 I HA -0.039 4.131 4.170 0.000 0.000 0.294 176 I C 1.910 178.069 176.117 0.071 0.000 1.229 176 I CA 0.103 61.430 61.300 0.045 0.000 1.408 176 I CB 0.092 38.099 38.000 0.012 0.000 1.127 176 I HN 0.032 nan 8.210 nan 0.000 0.439 177 E N 1.413 121.644 120.200 0.052 0.000 2.031 177 E HA -0.224 4.126 4.350 0.000 0.000 0.193 177 E C 1.366 177.997 176.600 0.051 0.000 0.994 177 E CA 1.398 57.833 56.400 0.058 0.000 0.800 177 E CB -0.051 29.674 29.700 0.042 0.000 0.752 177 E HN 0.435 nan 8.360 nan 0.000 0.447 178 D N 0.736 121.159 120.400 0.040 0.000 2.178 178 D HA -0.119 4.521 4.640 0.000 0.000 0.201 178 D C 2.080 178.405 176.300 0.042 0.000 0.980 178 D CA 0.803 54.825 54.000 0.035 0.000 0.842 178 D CB -0.064 40.752 40.800 0.027 0.000 0.948 178 D HN 0.208 nan 8.370 nan 0.000 0.472 179 I N 0.965 121.566 120.570 0.052 0.000 2.226 179 I HA -0.233 3.937 4.170 0.000 0.000 0.245 179 I C 2.441 178.594 176.117 0.060 0.000 1.100 179 I CA 0.861 62.196 61.300 0.058 0.000 1.374 179 I CB -0.124 37.921 38.000 0.075 0.000 1.057 179 I HN -0.047 nan 8.210 nan 0.000 0.413 180 I N 0.403 121.016 120.570 0.072 0.000 2.353 180 I HA -0.235 3.935 4.170 0.000 0.000 0.248 180 I C 2.492 178.639 176.117 0.051 0.000 1.119 180 I CA 1.126 62.468 61.300 0.070 0.000 1.417 180 I CB -0.373 37.682 38.000 0.092 0.000 1.078 180 I HN 0.143 nan 8.210 nan 0.000 0.421 181 K N 1.644 122.071 120.400 0.045 0.000 2.001 181 K HA -0.183 4.137 4.320 0.000 0.000 0.214 181 K C 1.060 177.676 176.600 0.028 0.000 1.050 181 K CA 1.321 57.628 56.287 0.033 0.000 0.934 181 K CB -0.317 32.200 32.500 0.029 0.000 0.718 181 K HN 0.417 nan 8.250 nan 0.000 0.443 182 K N 0.000 120.417 120.400 0.028 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.301 56.287 0.023 0.000 0.838 182 K CB 0.000 32.514 32.500 0.024 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543