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 2fr6_1_D DATA FIRST_RESID 10 DATA SEQUENCE VEPEHVQRLL LSSREAKKSA YCPYSRFPVG AALLTGDGRI FSGCNIENAC DATA SEQUENCE YPLGVCAERT AIQKAISEGY KDFRAIAISS DLQEEFISPC GACRQVMREF DATA SEQUENCE GTDWAVYMTK PDGTFVVRTV QELLPASFGP EDLQKIQ 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.123 176.094 0.048 0.000 1.182 10 V CA 0.000 62.320 62.300 0.034 0.000 1.235 10 V CB 0.000 31.838 31.823 0.025 0.000 1.184 11 E N 2.414 122.640 120.200 0.043 0.000 2.249 11 E HA 0.692 5.042 4.350 0.000 0.000 0.263 11 E C -2.762 173.831 176.600 -0.013 0.000 0.950 11 E CA -2.080 54.346 56.400 0.042 0.000 0.827 11 E CB 1.981 31.713 29.700 0.052 0.000 1.220 11 E HN 0.666 nan 8.360 nan 0.000 0.411 12 P HA -0.016 nan 4.420 nan 0.000 0.268 12 P C 0.802 178.044 177.300 -0.096 0.000 1.208 12 P CA 0.193 63.270 63.100 -0.038 0.000 0.777 12 P CB 0.732 32.414 31.700 -0.029 0.000 0.875 13 E N 1.572 121.778 120.200 0.010 0.000 2.065 13 E HA -0.325 4.025 4.350 0.000 0.000 0.201 13 E C 1.697 178.278 176.600 -0.032 0.000 1.016 13 E CA 1.425 57.827 56.400 0.003 0.000 0.818 13 E CB -0.271 29.457 29.700 0.047 0.000 0.749 13 E HN 0.626 nan 8.360 nan 0.000 0.453 14 H N -0.658 118.382 119.070 -0.050 0.000 2.421 14 H HA -0.066 4.490 4.556 -0.000 0.000 0.298 14 H C 2.061 177.298 175.328 -0.151 0.000 1.087 14 H CA 1.348 57.349 56.048 -0.078 0.000 1.330 14 H CB -0.592 29.141 29.762 -0.049 0.000 1.388 14 H HN 0.111 nan 8.280 nan 0.000 0.526 15 V N 1.608 121.062 119.914 -0.767 0.000 2.453 15 V HA -0.217 3.903 4.120 0.000 0.000 0.247 15 V C 2.735 178.585 176.094 -0.407 0.000 1.048 15 V CA 1.837 63.720 62.300 -0.695 0.000 1.049 15 V CB -0.516 30.936 31.823 -0.618 0.000 0.672 15 V HN 0.370 nan 8.190 nan 0.000 0.457 16 Q N -0.295 119.356 119.800 -0.248 0.000 2.119 16 Q HA -0.173 4.167 4.340 0.000 0.000 0.201 16 Q C 2.497 178.417 176.000 -0.133 0.000 0.972 16 Q CA 1.420 57.136 55.803 -0.145 0.000 0.847 16 Q CB -0.195 28.493 28.738 -0.084 0.000 0.903 16 Q HN 0.585 nan 8.270 nan 0.000 0.433 17 R N 0.391 120.814 120.500 -0.128 0.000 2.070 17 R HA -0.106 4.234 4.340 0.000 0.000 0.233 17 R C 2.368 178.595 176.300 -0.123 0.000 1.137 17 R CA 1.119 57.159 56.100 -0.100 0.000 0.945 17 R CB -0.406 29.851 30.300 -0.070 0.000 0.845 17 R HN 0.208 nan 8.270 nan 0.000 0.430 18 L N 0.371 121.491 121.223 -0.172 0.000 1.989 18 L HA -0.254 4.086 4.340 0.000 0.000 0.211 18 L C 2.276 179.039 176.870 -0.179 0.000 1.071 18 L CA 1.120 55.847 54.840 -0.189 0.000 0.749 18 L CB -0.462 41.413 42.059 -0.307 0.000 0.890 18 L HN 0.152 nan 8.230 nan 0.000 0.431 19 L N -0.920 120.168 121.223 -0.225 0.000 2.042 19 L HA -0.252 4.088 4.340 0.000 0.000 0.210 19 L C 2.322 179.141 176.870 -0.085 0.000 1.076 19 L CA 1.583 56.331 54.840 -0.153 0.000 0.749 19 L CB -0.906 41.066 42.059 -0.144 0.000 0.893 19 L HN 0.193 nan 8.230 nan 0.000 0.432 20 L N -1.516 119.657 121.223 -0.082 0.000 2.072 20 L HA -0.103 4.237 4.340 0.000 0.000 0.205 20 L C 2.497 179.334 176.870 -0.056 0.000 1.079 20 L CA 1.532 56.338 54.840 -0.057 0.000 0.752 20 L CB -0.678 41.348 42.059 -0.054 0.000 0.906 20 L HN 0.173 nan 8.230 nan 0.000 0.436 21 S N -1.243 114.417 115.700 -0.067 0.000 2.368 21 S HA -0.191 4.279 4.470 0.000 0.000 0.225 21 S C 2.114 176.685 174.600 -0.048 0.000 1.030 21 S CA 1.373 59.537 58.200 -0.060 0.000 0.999 21 S CB -0.436 62.721 63.200 -0.071 0.000 0.844 21 S HN 0.602 nan 8.310 nan 0.000 0.459 22 S N 1.293 116.963 115.700 -0.050 0.000 2.368 22 S HA -0.119 4.351 4.470 0.000 0.000 0.225 22 S C 2.014 176.596 174.600 -0.030 0.000 1.030 22 S CA 1.169 59.349 58.200 -0.033 0.000 0.999 22 S CB -0.250 62.930 63.200 -0.032 0.000 0.844 22 S HN 0.486 nan 8.310 nan 0.000 0.459 23 R N 0.419 120.899 120.500 -0.033 0.000 2.081 23 R HA -0.115 4.225 4.340 0.000 0.000 0.235 23 R C 2.283 178.563 176.300 -0.034 0.000 1.131 23 R CA 1.861 57.943 56.100 -0.031 0.000 0.960 23 R CB -0.391 29.893 30.300 -0.027 0.000 0.856 23 R HN 0.430 nan 8.270 nan 0.000 0.436 24 E N 0.433 120.613 120.200 -0.033 0.000 2.072 24 E HA -0.096 4.254 4.350 0.000 0.000 0.191 24 E C 1.677 178.261 176.600 -0.027 0.000 0.985 24 E CA 1.607 57.988 56.400 -0.031 0.000 0.801 24 E CB -0.216 29.464 29.700 -0.033 0.000 0.750 24 E HN 0.414 nan 8.360 nan 0.000 0.452 25 A N 0.942 123.747 122.820 -0.025 0.000 2.024 25 A HA -0.230 4.090 4.320 0.000 0.000 0.220 25 A C 2.127 179.702 177.584 -0.015 0.000 1.164 25 A CA 1.774 53.801 52.037 -0.016 0.000 0.643 25 A CB -0.646 18.348 19.000 -0.010 0.000 0.806 25 A HN 0.276 nan 8.150 nan 0.000 0.451 26 K N 0.065 120.449 120.400 -0.027 0.000 2.218 26 K HA -0.187 4.133 4.320 0.000 0.000 0.205 26 K C 1.795 178.375 176.600 -0.035 0.000 1.046 26 K CA 1.708 57.971 56.287 -0.040 0.000 0.933 26 K CB -0.144 32.319 32.500 -0.060 0.000 0.728 26 K HN 0.515 nan 8.250 nan 0.000 0.454 27 K N -0.361 120.023 120.400 -0.027 0.000 2.211 27 K HA -0.034 4.286 4.320 0.000 0.000 0.203 27 K C 1.676 178.274 176.600 -0.004 0.000 1.050 27 K CA 1.323 57.598 56.287 -0.020 0.000 0.945 27 K CB 0.140 32.629 32.500 -0.018 0.000 0.732 27 K HN 0.017 nan 8.250 nan 0.000 0.451 28 S N 0.819 116.522 115.700 0.005 0.000 2.593 28 S HA 0.126 4.596 4.470 0.000 0.000 0.217 28 S C 0.463 175.093 174.600 0.050 0.000 0.966 28 S CA -0.227 57.987 58.200 0.024 0.000 0.914 28 S CB 0.174 63.387 63.200 0.021 0.000 0.776 28 S HN 0.327 nan 8.310 nan 0.000 0.523 29 A N 1.757 124.597 122.820 0.033 0.000 2.566 29 A HA 0.124 4.444 4.320 0.000 0.000 0.245 29 A C -0.333 177.304 177.584 0.088 0.000 1.056 29 A CA 0.355 52.421 52.037 0.048 0.000 0.757 29 A CB -0.413 18.585 19.000 -0.003 0.000 0.979 29 A HN 0.460 nan 8.150 nan 0.000 0.508 30 Y N 3.697 123.999 120.300 0.003 0.000 2.717 30 Y HA 0.425 4.975 4.550 -0.000 0.000 0.329 30 Y C 0.306 176.216 175.900 0.016 0.000 1.017 30 Y CA -1.300 56.803 58.100 0.005 0.000 1.275 30 Y CB 0.755 39.228 38.460 0.021 0.000 1.109 30 Y HN 0.815 nan 8.280 nan 0.000 0.511 31 C N 5.698 124.781 119.300 -0.361 0.000 3.359 31 C HA 0.390 4.850 4.460 0.000 0.000 0.194 31 C C -1.615 173.149 174.990 -0.377 0.000 1.659 31 C CA -1.552 57.291 59.018 -0.293 0.000 1.338 31 C CB -0.185 27.499 27.740 -0.093 0.000 2.109 31 C HN 0.622 nan 8.230 nan 0.000 0.518 32 P HA -0.119 nan 4.420 nan 0.000 0.226 32 P C 0.784 177.724 177.300 -0.600 0.000 1.153 32 P CA 1.416 64.134 63.100 -0.636 0.000 0.777 32 P CB 0.058 31.278 31.700 -0.801 0.000 0.794 33 Y N 0.954 121.145 120.300 -0.181 0.000 2.301 33 Y HA -0.046 4.504 4.550 0.000 0.000 0.295 33 Y C 2.954 178.793 175.900 -0.102 0.000 1.119 33 Y CA 1.499 59.533 58.100 -0.110 0.000 1.162 33 Y CB -0.831 37.513 38.460 -0.193 0.000 1.046 33 Y HN 0.060 nan 8.280 nan 0.000 0.538 34 S N -0.873 114.821 115.700 -0.011 0.000 2.483 34 S HA 0.063 4.533 4.470 0.000 0.000 0.221 34 S C 0.871 175.502 174.600 0.052 0.000 1.030 34 S CA -0.163 58.043 58.200 0.010 0.000 0.925 34 S CB 0.083 63.283 63.200 -0.001 0.000 0.795 34 S HN 0.280 nan 8.310 nan 0.000 0.511 35 R N -0.101 120.402 120.500 0.005 0.000 3.525 35 R HA -0.152 4.188 4.340 0.000 0.000 0.276 35 R C -0.867 175.489 176.300 0.092 0.000 1.116 35 R CA 0.717 56.818 56.100 0.003 0.000 0.745 35 R CB -2.901 27.398 30.300 -0.001 0.000 1.185 35 R HN 0.622 nan 8.270 nan 0.000 0.454 36 F N 2.445 122.359 119.950 -0.061 0.000 2.564 36 F HA 0.389 4.916 4.527 0.000 0.000 0.361 36 F C -1.945 173.833 175.800 -0.037 0.000 1.161 36 F CA -2.481 55.495 58.000 -0.040 0.000 1.198 36 F CB 1.156 40.136 39.000 -0.034 0.000 1.424 36 F HN -0.149 nan 8.300 nan 0.000 0.517 37 P HA 0.173 nan 4.420 nan 0.000 0.271 37 P C -1.095 176.034 177.300 -0.284 0.000 1.216 37 P CA 0.115 63.096 63.100 -0.200 0.000 0.771 37 P CB 2.133 33.739 31.700 -0.156 0.000 0.864 38 V N 2.576 122.415 119.914 -0.125 0.000 2.760 38 V HA 0.699 4.819 4.120 0.000 0.000 0.309 38 V C 0.528 176.603 176.094 -0.032 0.000 1.077 38 V CA -0.522 61.727 62.300 -0.085 0.000 0.910 38 V CB 2.207 34.036 31.823 0.011 0.000 1.008 38 V HN 0.829 nan 8.190 nan 0.000 0.424 39 G N 2.051 110.833 108.800 -0.030 0.000 2.481 39 G HA2 0.896 4.856 3.960 0.000 0.000 0.315 39 G HA3 0.896 4.856 3.960 0.000 0.000 0.315 39 G C -0.997 173.905 174.900 0.003 0.000 1.231 39 G CA -0.282 44.811 45.100 -0.012 0.000 0.968 39 G HN 1.215 nan 8.290 nan 0.000 0.482 40 A N -0.516 122.309 122.820 0.008 0.000 2.539 40 A HA 0.955 5.275 4.320 0.000 0.000 0.296 40 A C -0.606 176.983 177.584 0.008 0.000 1.073 40 A CA -0.181 51.865 52.037 0.016 0.000 0.700 40 A CB 1.834 20.850 19.000 0.028 0.000 1.296 40 A HN 2.188 nan 8.150 nan 0.000 0.405 41 A N 0.911 123.735 122.820 0.007 0.000 2.375 41 A HA 0.650 4.970 4.320 0.000 0.000 0.295 41 A C -1.480 176.115 177.584 0.019 0.000 1.066 41 A CA -0.364 51.670 52.037 -0.004 0.000 0.722 41 A CB 1.030 20.008 19.000 -0.037 0.000 1.206 41 A HN 1.678 nan 8.150 nan 0.000 0.435 42 L N 3.127 124.365 121.223 0.025 0.000 2.287 42 L HA 0.694 5.034 4.340 0.000 0.000 0.287 42 L C -1.030 175.873 176.870 0.055 0.000 1.022 42 L CA -0.683 54.173 54.840 0.028 0.000 0.814 42 L CB 1.286 43.283 42.059 -0.102 0.000 1.217 42 L HN 0.654 nan 8.230 nan 0.000 0.420 43 L N 5.491 126.769 121.223 0.091 0.000 2.264 43 L HA 0.589 4.929 4.340 0.000 0.000 0.289 43 L C 0.366 177.324 176.870 0.146 0.000 1.044 43 L CA 0.203 55.099 54.840 0.094 0.000 0.807 43 L CB 1.211 43.333 42.059 0.105 0.000 1.192 43 L HN 0.865 nan 8.230 nan 0.000 0.425 44 T N 1.057 115.703 114.554 0.153 0.000 2.881 44 T HA 0.432 4.782 4.350 0.000 0.000 0.278 44 T C 1.252 176.022 174.700 0.116 0.000 0.982 44 T CA -0.217 62.009 62.100 0.210 0.000 0.989 44 T CB 1.182 70.226 68.868 0.294 0.000 1.058 44 T HN 0.656 nan 8.240 nan 0.000 0.529 45 G N 0.556 109.408 108.800 0.086 0.000 2.432 45 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 45 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 45 G C 1.110 176.034 174.900 0.040 0.000 1.135 45 G CA 0.911 46.034 45.100 0.038 0.000 0.767 45 G HN 0.949 nan 8.290 nan 0.000 0.550 46 D N -0.476 119.973 120.400 0.080 0.000 2.328 46 D HA 0.202 4.842 4.640 0.000 0.000 0.226 46 D C 1.654 177.981 176.300 0.047 0.000 1.066 46 D CA 0.817 54.860 54.000 0.071 0.000 0.861 46 D CB -0.341 40.532 40.800 0.122 0.000 0.912 46 D HN 0.492 nan 8.370 nan 0.000 0.521 47 G N 0.805 109.623 108.800 0.031 0.000 2.194 47 G HA2 -0.302 3.658 3.960 0.000 0.000 0.236 47 G HA3 -0.302 3.658 3.960 0.000 0.000 0.236 47 G C 0.349 175.221 174.900 -0.046 0.000 0.987 47 G CA 0.045 45.143 45.100 -0.003 0.000 0.635 47 G HN 0.596 nan 8.290 nan 0.000 0.520 48 R N 0.437 120.894 120.500 -0.072 0.000 2.490 48 R HA 0.641 4.981 4.340 0.000 0.000 0.280 48 R C -0.062 176.066 176.300 -0.287 0.000 1.077 48 R CA -0.319 55.633 56.100 -0.247 0.000 1.065 48 R CB 0.197 30.248 30.300 -0.414 0.000 1.003 48 R HN 0.257 nan 8.270 nan 0.000 0.470 49 I N 4.637 124.961 120.570 -0.411 0.000 2.404 49 I HA 0.288 4.458 4.170 0.000 0.000 0.293 49 I C -0.956 174.833 176.117 -0.546 0.000 0.992 49 I CA -0.664 60.446 61.300 -0.317 0.000 1.149 49 I CB 1.394 39.281 38.000 -0.188 0.000 1.315 49 I HN 0.520 nan 8.210 nan 0.000 0.446 50 F N 4.072 123.936 119.950 -0.142 0.000 2.467 50 F HA 0.390 4.917 4.527 0.000 0.000 0.336 50 F C 0.558 176.296 175.800 -0.102 0.000 1.123 50 F CA -0.506 57.413 58.000 -0.136 0.000 0.964 50 F CB 2.039 40.939 39.000 -0.166 0.000 1.136 50 F HN 0.391 nan 8.300 nan 0.000 0.447 51 S N 1.717 117.453 115.700 0.061 0.000 2.681 51 S HA 0.993 5.463 4.470 0.000 0.000 0.299 51 S C -0.303 174.322 174.600 0.041 0.000 1.113 51 S CA -0.539 57.677 58.200 0.027 0.000 1.013 51 S CB 1.989 65.182 63.200 -0.010 0.000 1.076 51 S HN 0.980 nan 8.310 nan 0.000 0.534 52 G N -0.894 107.921 108.800 0.025 0.000 2.677 52 G HA2 0.627 4.587 3.960 0.000 0.000 0.291 52 G HA3 0.627 4.587 3.960 0.000 0.000 0.291 52 G C -0.868 174.047 174.900 0.025 0.000 1.435 52 G CA -0.280 44.837 45.100 0.028 0.000 0.826 52 G HN 1.741 nan 8.290 nan 0.000 0.491 53 C N 0.020 119.340 119.300 0.034 0.000 3.173 53 C HA 0.828 5.288 4.460 0.000 0.000 0.310 53 C C -0.311 174.712 174.990 0.055 0.000 1.306 53 C CA -1.474 57.565 59.018 0.036 0.000 1.426 53 C CB 1.353 29.113 27.740 0.034 0.000 1.800 53 C HN 0.984 nan 8.230 nan 0.000 0.470 54 N N 0.836 119.571 118.700 0.058 0.000 2.518 54 N HA 0.449 5.189 4.740 0.000 0.000 0.266 54 N C -0.976 174.600 175.510 0.110 0.000 1.196 54 N CA -0.184 52.912 53.050 0.078 0.000 0.947 54 N CB 0.545 39.080 38.487 0.079 0.000 1.098 54 N HN 0.863 nan 8.380 nan 0.000 0.450 55 I N 0.678 121.330 120.570 0.136 0.000 2.493 55 I HA 0.163 4.333 4.170 0.000 0.000 0.279 55 I C 0.135 176.399 176.117 0.244 0.000 1.045 55 I CA -0.569 60.871 61.300 0.233 0.000 1.106 55 I CB 1.154 39.255 38.000 0.170 0.000 1.216 55 I HN 0.422 nan 8.210 nan 0.000 0.459 56 E N 4.728 125.101 120.200 0.287 0.000 2.351 56 E HA 0.345 4.695 4.350 0.000 0.000 0.255 56 E C -0.474 176.336 176.600 0.351 0.000 1.188 56 E CA -0.691 55.840 56.400 0.219 0.000 0.940 56 E CB 1.242 31.033 29.700 0.152 0.000 1.094 56 E HN 0.436 nan 8.360 nan 0.000 0.474 57 N N -0.967 117.826 118.700 0.154 0.000 2.277 57 N HA 0.192 4.932 4.740 0.000 0.000 0.286 57 N C -0.079 175.275 175.510 -0.260 0.000 1.140 57 N CA -0.049 53.070 53.050 0.115 0.000 0.799 57 N CB 1.883 40.419 38.487 0.083 0.000 1.596 57 N HN 0.453 nan 8.380 nan 0.000 0.473 58 A N 1.699 124.395 122.820 -0.207 0.000 1.948 58 A HA -0.109 4.211 4.320 0.000 0.000 0.220 58 A C 1.223 178.683 177.584 -0.208 0.000 1.177 58 A CA 1.116 52.920 52.037 -0.388 0.000 0.636 58 A CB -0.562 18.442 19.000 0.005 0.000 0.815 58 A HN 0.618 nan 8.150 nan 0.000 0.449 59 C N 0.073 119.331 119.300 -0.069 0.000 2.192 59 C HA 0.510 4.970 4.460 0.000 0.000 0.337 59 C C 1.438 176.474 174.990 0.076 0.000 1.103 59 C CA -0.920 58.086 59.018 -0.019 0.000 1.581 59 C CB -2.473 25.262 27.740 -0.009 0.000 2.070 59 C HN 0.636 nan 8.230 nan 0.000 0.485 60 Y N 3.561 123.755 120.300 -0.176 0.000 2.096 60 Y HA -0.229 4.321 4.550 0.000 0.000 0.276 60 Y C -0.064 175.801 175.900 -0.058 0.000 1.209 60 Y CA 1.510 59.534 58.100 -0.127 0.000 1.137 60 Y CB -1.149 37.252 38.460 -0.098 0.000 0.956 60 Y HN 0.572 nan 8.280 nan 0.000 0.506 61 P HA -0.161 nan 4.420 nan 0.000 0.221 61 P C 0.934 178.265 177.300 0.051 0.000 1.145 61 P CA 1.159 64.300 63.100 0.068 0.000 0.795 61 P CB 0.045 31.772 31.700 0.044 0.000 0.775 62 L N -1.826 119.427 121.223 0.050 0.000 2.591 62 L HA 0.211 4.551 4.340 0.000 0.000 0.228 62 L C 1.387 178.290 176.870 0.056 0.000 1.133 62 L CA 0.396 55.264 54.840 0.047 0.000 0.880 62 L CB -1.574 40.511 42.059 0.043 0.000 1.033 62 L HN -0.076 nan 8.230 nan 0.000 0.450 63 G N -0.445 108.386 108.800 0.053 0.000 2.616 63 G HA2 0.357 4.317 3.960 0.000 0.000 0.268 63 G HA3 0.357 4.317 3.960 0.000 0.000 0.268 63 G C -0.808 174.129 174.900 0.061 0.000 1.213 63 G CA -0.119 45.020 45.100 0.064 0.000 0.926 63 G HN -0.051 nan 8.290 nan 0.000 0.523 64 V N -1.077 118.880 119.914 0.071 0.000 2.925 64 V HA 0.510 4.630 4.120 0.000 0.000 0.311 64 V C -0.212 175.922 176.094 0.067 0.000 1.104 64 V CA -0.912 61.427 62.300 0.064 0.000 0.954 64 V CB 1.515 33.376 31.823 0.063 0.000 1.022 64 V HN 0.977 nan 8.190 nan 0.000 0.427 65 C N 4.026 123.363 119.300 0.062 0.000 2.520 65 C HA 0.592 5.052 4.460 0.000 0.000 0.376 65 C C 2.067 177.094 174.990 0.061 0.000 1.268 65 C CA 0.272 59.330 59.018 0.065 0.000 2.414 65 C CB 0.815 28.594 27.740 0.064 0.000 2.521 65 C HN 1.132 nan 8.230 nan 0.000 0.618 66 A N 1.209 124.065 122.820 0.060 0.000 1.908 66 A HA -0.167 4.153 4.320 0.000 0.000 0.218 66 A C 1.881 179.490 177.584 0.042 0.000 1.181 66 A CA 1.985 54.051 52.037 0.048 0.000 0.627 66 A CB -0.539 18.486 19.000 0.040 0.000 0.818 66 A HN 0.944 nan 8.150 nan 0.000 0.445 67 E N -0.243 119.986 120.200 0.048 0.000 2.085 67 E HA -0.175 4.175 4.350 0.000 0.000 0.194 67 E C 2.210 178.837 176.600 0.044 0.000 0.994 67 E CA 1.539 57.967 56.400 0.047 0.000 0.801 67 E CB -0.208 29.524 29.700 0.053 0.000 0.743 67 E HN 0.611 nan 8.360 nan 0.000 0.453 68 R N -0.187 120.346 120.500 0.055 0.000 2.119 68 R HA 0.029 4.370 4.340 0.000 0.000 0.222 68 R C 2.260 178.580 176.300 0.033 0.000 1.088 68 R CA 1.393 57.528 56.100 0.059 0.000 0.984 68 R CB -0.232 30.112 30.300 0.074 0.000 0.884 68 R HN 0.120 nan 8.270 nan 0.000 0.447 69 T N 1.062 115.635 114.554 0.033 0.000 2.720 69 T HA -0.165 4.185 4.350 0.000 0.000 0.268 69 T C 1.949 176.651 174.700 0.004 0.000 1.037 69 T CA 1.577 63.693 62.100 0.026 0.000 1.144 69 T CB -0.198 68.692 68.868 0.037 0.000 0.864 69 T HN 0.369 nan 8.240 nan 0.000 0.444 70 A N 0.941 123.761 122.820 -0.001 0.000 1.898 70 A HA 0.037 4.357 4.320 0.000 0.000 0.216 70 A C 2.293 179.806 177.584 -0.120 0.000 1.181 70 A CA 1.075 53.100 52.037 -0.019 0.000 0.620 70 A CB -0.703 18.294 19.000 -0.004 0.000 0.819 70 A HN 0.514 nan 8.150 nan 0.000 0.442 71 I N -0.470 120.014 120.570 -0.143 0.000 2.226 71 I HA -0.311 3.859 4.170 0.000 0.000 0.245 71 I C 2.750 178.750 176.117 -0.194 0.000 1.100 71 I CA 1.508 62.648 61.300 -0.267 0.000 1.374 71 I CB -0.441 37.495 38.000 -0.107 0.000 1.057 71 I HN 0.445 nan 8.210 nan 0.000 0.413 72 Q N 0.575 120.323 119.800 -0.086 0.000 2.119 72 Q HA -0.240 4.100 4.340 0.000 0.000 0.201 72 Q C 2.221 178.157 176.000 -0.106 0.000 0.972 72 Q CA 1.349 57.118 55.803 -0.057 0.000 0.847 72 Q CB -0.171 28.566 28.738 -0.002 0.000 0.903 72 Q HN 0.414 nan 8.270 nan 0.000 0.433 73 K N 0.810 121.135 120.400 -0.124 0.000 2.026 73 K HA -0.154 4.166 4.320 0.000 0.000 0.208 73 K C 2.083 178.438 176.600 -0.409 0.000 1.048 73 K CA 1.187 57.389 56.287 -0.142 0.000 0.929 73 K CB -0.162 32.326 32.500 -0.021 0.000 0.713 73 K HN 0.158 nan 8.250 nan 0.000 0.439 74 A N 1.619 124.024 122.820 -0.692 0.000 1.865 74 A HA -0.152 4.168 4.320 0.000 0.000 0.217 74 A C 2.139 179.476 177.584 -0.412 0.000 1.191 74 A CA 1.733 53.085 52.037 -1.141 0.000 0.623 74 A CB -0.667 17.870 19.000 -0.773 0.000 0.826 74 A HN 0.378 nan 8.150 nan 0.000 0.444 75 I N 0.806 121.248 120.570 -0.214 0.000 2.226 75 I HA -0.254 3.916 4.170 0.000 0.000 0.245 75 I C 2.797 178.855 176.117 -0.097 0.000 1.100 75 I CA 1.594 62.809 61.300 -0.141 0.000 1.374 75 I CB -0.344 37.554 38.000 -0.169 0.000 1.057 75 I HN 0.516 nan 8.210 nan 0.000 0.413 76 S N 0.286 115.930 115.700 -0.093 0.000 2.442 76 S HA -0.169 4.301 4.470 0.000 0.000 0.236 76 S C 1.463 176.053 174.600 -0.017 0.000 1.007 76 S CA 1.082 59.257 58.200 -0.043 0.000 0.965 76 S CB -0.410 62.772 63.200 -0.030 0.000 0.773 76 S HN 0.558 nan 8.310 nan 0.000 0.504 77 E N 0.351 120.544 120.200 -0.012 0.000 2.501 77 E HA 0.354 4.704 4.350 0.000 0.000 0.200 77 E C 0.889 177.544 176.600 0.092 0.000 1.016 77 E CA 0.107 56.568 56.400 0.103 0.000 0.921 77 E CB 0.375 30.212 29.700 0.228 0.000 1.034 77 E HN 0.661 nan 8.360 nan 0.000 0.468 78 G N 1.174 109.953 108.800 -0.035 0.000 2.141 78 G HA2 -0.267 3.693 3.960 0.000 0.000 0.231 78 G HA3 -0.267 3.693 3.960 0.000 0.000 0.231 78 G C -0.482 174.196 174.900 -0.371 0.000 0.984 78 G CA -0.332 44.647 45.100 -0.200 0.000 0.660 78 G HN 0.219 nan 8.290 nan 0.000 0.525 79 Y N 0.082 120.291 120.300 -0.153 0.000 2.342 79 Y HA 0.622 5.172 4.550 -0.000 0.000 0.338 79 Y C 1.189 176.888 175.900 -0.334 0.000 0.965 79 Y CA -0.720 57.291 58.100 -0.149 0.000 1.159 79 Y CB 1.800 40.253 38.460 -0.012 0.000 1.157 79 Y HN 0.049 nan 8.280 nan 0.000 0.486 80 K N 0.350 120.466 120.400 -0.473 0.000 2.440 80 K HA 0.062 4.382 4.320 0.000 0.000 0.207 80 K C -0.500 175.338 176.600 -1.270 0.000 1.112 80 K CA -0.049 55.644 56.287 -0.991 0.000 1.036 80 K CB 0.782 32.995 32.500 -0.479 0.000 0.935 80 K HN 0.398 nan 8.250 nan 0.000 0.564 81 D N 0.895 120.841 120.400 -0.756 0.000 2.411 81 D HA 0.101 4.741 4.640 0.000 0.000 0.225 81 D C -1.157 174.882 176.300 -0.435 0.000 1.156 81 D CA -0.313 53.379 54.000 -0.515 0.000 0.874 81 D CB 0.129 40.800 40.800 -0.214 0.000 1.034 81 D HN -0.184 nan 8.370 nan 0.000 0.502 82 F N 2.265 121.956 119.950 -0.431 0.000 2.443 82 F HA 0.439 4.966 4.527 -0.000 0.000 0.335 82 F C 1.691 177.232 175.800 -0.431 0.000 1.104 82 F CA -1.111 56.543 58.000 -0.576 0.000 1.013 82 F CB 1.624 39.895 39.000 -1.215 0.000 1.136 82 F HN 0.304 nan 8.300 nan 0.000 0.470 83 R N 1.549 122.112 120.500 0.106 0.000 2.142 83 R HA 0.657 4.997 4.340 0.000 0.000 0.204 83 R C -0.325 176.251 176.300 0.460 0.000 1.059 83 R CA 0.766 56.998 56.100 0.220 0.000 1.055 83 R CB 0.467 30.852 30.300 0.142 0.000 0.976 83 R HN 0.768 nan 8.270 nan 0.000 0.483 84 A N 0.442 123.563 122.820 0.502 0.000 2.586 84 A HA 0.535 4.855 4.320 0.000 0.000 0.291 84 A C -1.787 176.085 177.584 0.480 0.000 1.062 84 A CA -0.685 51.703 52.037 0.586 0.000 0.666 84 A CB 1.149 20.448 19.000 0.499 0.000 1.281 84 A HN 0.238 nan 8.150 nan 0.000 0.421 85 I N 0.129 120.943 120.570 0.407 0.000 2.656 85 I HA 0.736 4.906 4.170 0.000 0.000 0.292 85 I C -0.432 175.797 176.117 0.186 0.000 1.144 85 I CA -0.628 60.821 61.300 0.249 0.000 1.038 85 I CB 1.887 40.039 38.000 0.252 0.000 1.244 85 I HN 1.193 nan 8.210 nan 0.000 0.420 86 A N 7.792 130.667 122.820 0.092 0.000 2.355 86 A HA 0.873 5.193 4.320 0.000 0.000 0.324 86 A C -1.138 176.476 177.584 0.049 0.000 1.117 86 A CA -0.586 51.490 52.037 0.066 0.000 0.785 86 A CB 1.183 20.147 19.000 -0.060 0.000 1.254 86 A HN 0.622 nan 8.150 nan 0.000 0.453 87 I N 1.043 121.653 120.570 0.066 0.000 2.509 87 I HA 0.478 4.648 4.170 0.000 0.000 0.293 87 I C -0.133 176.018 176.117 0.058 0.000 1.020 87 I CA -0.294 61.041 61.300 0.058 0.000 1.088 87 I CB 2.344 40.387 38.000 0.073 0.000 1.267 87 I HN 0.506 nan 8.210 nan 0.000 0.430 88 S N 3.045 118.760 115.700 0.025 0.000 2.542 88 S HA 0.821 5.291 4.470 0.000 0.000 0.293 88 S C -0.550 174.021 174.600 -0.048 0.000 1.089 88 S CA -0.671 57.531 58.200 0.004 0.000 0.961 88 S CB 2.140 65.332 63.200 -0.013 0.000 1.062 88 S HN 0.825 nan 8.310 nan 0.000 0.483 89 S N 0.485 116.136 115.700 -0.083 0.000 2.752 89 S HA 0.512 4.982 4.470 0.000 0.000 0.284 89 S C -1.103 173.373 174.600 -0.208 0.000 1.189 89 S CA -0.696 57.367 58.200 -0.228 0.000 0.835 89 S CB 0.943 63.983 63.200 -0.266 0.000 1.192 89 S HN 0.411 nan 8.310 nan 0.000 0.506 90 D N 0.231 120.440 120.400 -0.318 0.000 2.339 90 D HA 0.210 4.850 4.640 0.000 0.000 0.217 90 D C 0.070 176.313 176.300 -0.095 0.000 1.050 90 D CA 0.049 53.939 54.000 -0.183 0.000 0.856 90 D CB -0.143 40.544 40.800 -0.187 0.000 0.922 90 D HN 0.307 nan 8.370 nan 0.000 0.518 91 L N 1.885 123.070 121.223 -0.062 0.000 2.678 91 L HA -0.027 4.313 4.340 0.000 0.000 0.276 91 L C 1.542 178.403 176.870 -0.016 0.000 1.142 91 L CA 0.383 55.251 54.840 0.046 0.000 0.961 91 L CB 0.785 42.933 42.059 0.149 0.000 1.291 91 L HN -0.209 nan 8.230 nan 0.000 0.476 92 Q N 2.413 122.198 119.800 -0.025 0.000 2.046 92 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 92 Q C 0.115 176.058 176.000 -0.095 0.000 0.975 92 Q CA 1.702 57.473 55.803 -0.053 0.000 0.836 92 Q CB 0.260 28.975 28.738 -0.038 0.000 0.896 92 Q HN 0.670 nan 8.270 nan 0.000 0.428 93 E N 0.355 120.503 120.200 -0.087 0.000 2.969 93 E HA 0.327 4.677 4.350 0.000 0.000 0.213 93 E C -1.166 175.348 176.600 -0.144 0.000 1.107 93 E CA -0.149 56.172 56.400 -0.130 0.000 1.007 93 E CB 0.745 30.396 29.700 -0.082 0.000 1.326 93 E HN -0.021 nan 8.360 nan 0.000 0.432 94 E N 0.725 120.787 120.200 -0.230 0.000 3.546 94 E HA 0.087 4.437 4.350 0.000 0.000 0.348 94 E C -1.662 174.836 176.600 -0.170 0.000 1.092 94 E CA -0.305 55.991 56.400 -0.173 0.000 0.878 94 E CB 0.323 30.010 29.700 -0.023 0.000 1.210 94 E HN 0.120 nan 8.360 nan 0.000 0.497 95 F N 3.668 123.652 119.950 0.056 0.000 2.538 95 F HA 0.263 4.790 4.527 -0.000 0.000 0.371 95 F C 1.184 177.030 175.800 0.076 0.000 1.087 95 F CA -0.419 57.623 58.000 0.070 0.000 1.250 95 F CB 0.350 39.392 39.000 0.070 0.000 1.110 95 F HN 0.426 nan 8.300 nan 0.000 0.570 96 I N 3.471 124.187 120.570 0.243 0.000 2.505 96 I HA 0.082 4.252 4.170 0.000 0.000 0.287 96 I C 0.196 176.416 176.117 0.172 0.000 1.104 96 I CA 0.690 62.105 61.300 0.193 0.000 1.387 96 I CB 0.098 38.193 38.000 0.158 0.000 1.404 96 I HN 0.476 nan 8.210 nan 0.000 0.528 97 S N 8.693 124.478 115.700 0.141 0.000 2.549 97 S HA 0.693 5.163 4.470 0.000 0.000 0.297 97 S C -2.524 172.119 174.600 0.072 0.000 1.115 97 S CA -1.424 56.832 58.200 0.094 0.000 1.059 97 S CB 1.019 64.266 63.200 0.078 0.000 1.046 97 S HN 0.585 nan 8.310 nan 0.000 0.506 98 P HA 0.224 nan 4.420 nan 0.000 0.275 98 P C 0.404 177.721 177.300 0.029 0.000 1.227 98 P CA -0.513 62.608 63.100 0.035 0.000 0.781 98 P CB -0.029 31.676 31.700 0.007 0.000 0.906 99 C N 1.234 120.555 119.300 0.035 0.000 2.705 99 C HA 0.413 4.873 4.460 0.000 0.000 0.365 99 C C 2.339 177.342 174.990 0.022 0.000 1.353 99 C CA 0.488 59.522 59.018 0.027 0.000 2.339 99 C CB -0.761 26.997 27.740 0.029 0.000 2.576 99 C HN 0.751 nan 8.230 nan 0.000 0.716 100 G N 0.496 109.306 108.800 0.018 0.000 2.408 100 G HA2 0.085 4.045 3.960 0.000 0.000 0.217 100 G HA3 0.085 4.045 3.960 0.000 0.000 0.217 100 G C 1.678 176.594 174.900 0.027 0.000 1.150 100 G CA 1.103 46.213 45.100 0.017 0.000 0.776 100 G HN 1.382 nan 8.290 nan 0.000 0.542 101 A N -0.000 122.838 122.820 0.031 0.000 1.902 101 A HA -0.079 4.241 4.320 0.000 0.000 0.217 101 A C 2.559 180.177 177.584 0.058 0.000 1.181 101 A CA 1.747 53.809 52.037 0.042 0.000 0.623 101 A CB -0.992 18.032 19.000 0.040 0.000 0.818 101 A HN 0.406 nan 8.150 nan 0.000 0.443 102 C N -0.910 118.422 119.300 0.054 0.000 2.440 102 C HA -0.045 4.415 4.460 0.000 0.000 0.278 102 C C 2.858 177.887 174.990 0.064 0.000 1.295 102 C CA 0.957 60.015 59.018 0.066 0.000 1.738 102 C CB -1.294 26.478 27.740 0.054 0.000 1.987 102 C HN 0.598 nan 8.230 nan 0.000 0.492 103 R N 0.319 120.839 120.500 0.033 0.000 2.120 103 R HA -0.174 4.166 4.340 0.000 0.000 0.234 103 R C 2.171 178.501 176.300 0.049 0.000 1.123 103 R CA 1.388 57.494 56.100 0.010 0.000 0.975 103 R CB -0.373 29.922 30.300 -0.008 0.000 0.866 103 R HN 0.473 nan 8.270 nan 0.000 0.446 104 Q N 0.746 120.587 119.800 0.068 0.000 2.123 104 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 104 Q C 1.937 178.008 176.000 0.118 0.000 0.966 104 Q CA 1.263 57.118 55.803 0.088 0.000 0.845 104 Q CB 0.086 28.874 28.738 0.083 0.000 0.907 104 Q HN 0.115 nan 8.270 nan 0.000 0.439 105 V N 0.215 120.218 119.914 0.148 0.000 2.358 105 V HA -0.261 3.859 4.120 0.000 0.000 0.246 105 V C 2.193 178.505 176.094 0.363 0.000 1.047 105 V CA 1.912 64.347 62.300 0.226 0.000 1.035 105 V CB -0.532 31.427 31.823 0.227 0.000 0.658 105 V HN 0.432 nan 8.190 nan 0.000 0.452 106 M N -0.630 119.175 119.600 0.342 0.000 2.086 106 M HA -0.177 4.303 4.480 0.000 0.000 0.261 106 M C 2.439 179.079 176.300 0.567 0.000 1.067 106 M CA 1.731 57.366 55.300 0.558 0.000 1.116 106 M CB -0.616 32.077 32.600 0.155 0.000 1.348 106 M HN 0.130 nan 8.290 nan 0.000 0.407 107 R N 0.862 121.522 120.500 0.266 0.000 2.159 107 R HA -0.194 4.146 4.340 0.000 0.000 0.237 107 R C 1.702 178.063 176.300 0.101 0.000 1.131 107 R CA 1.651 57.864 56.100 0.189 0.000 0.982 107 R CB -0.308 30.046 30.300 0.090 0.000 0.868 107 R HN 0.338 nan 8.270 nan 0.000 0.453 108 E N -0.381 119.804 120.200 -0.024 0.000 2.209 108 E HA -0.153 4.197 4.350 0.000 0.000 0.196 108 E C 0.340 176.541 176.600 -0.665 0.000 0.993 108 E CA 1.246 57.401 56.400 -0.408 0.000 0.819 108 E CB -0.116 29.194 29.700 -0.649 0.000 0.745 108 E HN 0.381 nan 8.360 nan 0.000 0.477 109 F N -0.624 119.460 119.950 0.224 0.000 2.772 109 F HA 0.508 5.035 4.527 0.000 0.000 0.302 109 F C 0.512 176.393 175.800 0.134 0.000 1.136 109 F CA 0.168 58.237 58.000 0.114 0.000 1.322 109 F CB 1.275 40.316 39.000 0.068 0.000 0.967 109 F HN 0.099 nan 8.300 nan 0.000 0.513 110 G N 0.260 109.255 108.800 0.325 0.000 2.402 110 G HA2 0.132 4.092 3.960 0.000 0.000 0.666 110 G HA3 0.132 4.092 3.960 0.000 0.000 0.666 110 G C 0.190 175.398 174.900 0.513 0.000 1.402 110 G CA -0.271 45.051 45.100 0.370 0.000 0.920 110 G HN 0.160 nan 8.290 nan 0.000 0.651 111 T N -2.803 111.944 114.554 0.323 0.000 2.975 111 T HA 0.269 4.619 4.350 0.000 0.000 0.257 111 T C 1.081 175.876 174.700 0.159 0.000 1.003 111 T CA 1.298 63.506 62.100 0.180 0.000 0.932 111 T CB 0.654 69.576 68.868 0.090 0.000 1.087 111 T HN 0.487 nan 8.240 nan 0.000 0.512 112 D N 1.442 122.000 120.400 0.262 0.000 2.325 112 D HA 0.125 4.765 4.640 0.000 0.000 0.225 112 D C 0.242 176.719 176.300 0.294 0.000 1.096 112 D CA -0.552 53.571 54.000 0.205 0.000 0.844 112 D CB 0.036 40.929 40.800 0.155 0.000 0.925 112 D HN 0.597 nan 8.370 nan 0.000 0.513 113 W N -0.043 121.305 121.300 0.080 0.000 2.497 113 W HA 0.782 5.442 4.660 -0.000 0.000 0.359 113 W C -0.526 176.041 176.519 0.079 0.000 1.131 113 W CA -1.830 55.575 57.345 0.099 0.000 1.280 113 W CB -0.204 29.346 29.460 0.151 0.000 1.319 113 W HN -0.168 nan 8.180 nan 0.000 0.626 114 A N 1.326 124.299 122.820 0.254 0.000 2.316 114 A HA 0.623 4.943 4.320 0.000 0.000 0.284 114 A C -0.986 176.574 177.584 -0.041 0.000 1.115 114 A CA -0.664 51.389 52.037 0.027 0.000 0.812 114 A CB 0.942 19.980 19.000 0.062 0.000 1.064 114 A HN 0.505 nan 8.150 nan 0.000 0.489 115 V N 2.610 122.401 119.914 -0.206 0.000 2.443 115 V HA 0.262 4.382 4.120 0.000 0.000 0.293 115 V C -1.392 174.589 176.094 -0.188 0.000 1.021 115 V CA -0.252 61.959 62.300 -0.148 0.000 0.848 115 V CB 0.948 32.647 31.823 -0.208 0.000 0.998 115 V HN 0.773 nan 8.190 nan 0.000 0.424 116 Y N 4.939 125.193 120.300 -0.078 0.000 2.454 116 Y HA 0.527 5.077 4.550 0.000 0.000 0.345 116 Y C 0.501 176.386 175.900 -0.025 0.000 0.970 116 Y CA -0.431 57.605 58.100 -0.107 0.000 1.204 116 Y CB 1.312 39.605 38.460 -0.278 0.000 1.122 116 Y HN 0.517 nan 8.280 nan 0.000 0.514 117 M N 4.430 124.104 119.600 0.122 0.000 2.063 117 M HA 0.257 4.737 4.480 0.000 0.000 0.348 117 M C 0.183 176.687 176.300 0.341 0.000 1.180 117 M CA -0.338 55.065 55.300 0.172 0.000 1.059 117 M CB 0.670 33.330 32.600 0.100 0.000 1.544 117 M HN 0.661 nan 8.290 nan 0.000 0.447 118 T N 0.749 115.507 114.554 0.339 0.000 2.922 118 T HA 0.678 5.028 4.350 0.000 0.000 0.281 118 T C -0.280 174.607 174.700 0.312 0.000 1.005 118 T CA -0.932 61.414 62.100 0.409 0.000 0.982 118 T CB 2.001 71.020 68.868 0.252 0.000 1.158 118 T HN 0.593 nan 8.240 nan 0.000 0.566 119 K N 0.313 120.843 120.400 0.215 0.000 2.444 119 K HA 0.437 4.757 4.320 0.000 0.000 0.252 119 K C -2.164 174.461 176.600 0.042 0.000 0.993 119 K CA -2.436 53.872 56.287 0.035 0.000 0.847 119 K CB 2.126 34.555 32.500 -0.117 0.000 1.340 119 K HN 0.218 nan 8.250 nan 0.000 0.446 120 P HA -0.192 nan 4.420 nan 0.000 0.218 120 P C 0.290 177.596 177.300 0.010 0.000 1.148 120 P CA 1.351 64.448 63.100 -0.004 0.000 0.822 120 P CB 0.105 31.789 31.700 -0.027 0.000 0.784 121 D N -1.745 118.661 120.400 0.010 0.000 2.378 121 D HA 0.007 4.647 4.640 0.000 0.000 0.227 121 D C 1.468 177.800 176.300 0.053 0.000 1.012 121 D CA 0.994 55.005 54.000 0.019 0.000 0.905 121 D CB -1.033 39.769 40.800 0.003 0.000 0.895 121 D HN 0.250 nan 8.370 nan 0.000 0.532 122 G N -0.289 108.565 108.800 0.090 0.000 2.195 122 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 122 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 122 G C 0.531 175.583 174.900 0.254 0.000 0.984 122 G CA 0.463 45.652 45.100 0.148 0.000 0.633 122 G HN 0.793 nan 8.290 nan 0.000 0.525 123 T N -0.504 114.177 114.554 0.212 0.000 2.828 123 T HA 0.732 5.082 4.350 0.000 0.000 0.290 123 T C -0.045 174.933 174.700 0.463 0.000 1.019 123 T CA 0.396 62.623 62.100 0.212 0.000 1.031 123 T CB 1.761 70.727 68.868 0.163 0.000 1.001 123 T HN 1.674 nan 8.240 nan 0.000 0.531 124 F N -1.977 118.155 119.950 0.304 0.000 2.773 124 F HA 0.709 5.236 4.527 -0.000 0.000 0.314 124 F C -2.051 173.578 175.800 -0.286 0.000 1.160 124 F CA -1.666 56.421 58.000 0.145 0.000 0.920 124 F CB 0.757 39.863 39.000 0.176 0.000 1.323 124 F HN 0.507 nan 8.300 nan 0.000 0.457 125 V N 2.100 121.871 119.914 -0.238 0.000 2.656 125 V HA 0.741 4.861 4.120 0.000 0.000 0.307 125 V C -1.185 174.866 176.094 -0.072 0.000 1.051 125 V CA -0.882 61.207 62.300 -0.353 0.000 0.893 125 V CB 1.711 33.110 31.823 -0.707 0.000 0.999 125 V HN 0.902 nan 8.190 nan 0.000 0.426 126 V N 6.549 126.404 119.914 -0.098 0.000 2.487 126 V HA 0.726 4.846 4.120 0.000 0.000 0.298 126 V C -0.519 175.439 176.094 -0.227 0.000 1.028 126 V CA -0.316 61.813 62.300 -0.284 0.000 0.860 126 V CB 1.499 32.990 31.823 -0.554 0.000 0.991 126 V HN 0.907 nan 8.190 nan 0.000 0.427 127 R N 3.324 123.690 120.500 -0.225 0.000 2.837 127 R HA 0.582 4.922 4.340 0.000 0.000 0.271 127 R C -0.313 175.882 176.300 -0.175 0.000 0.993 127 R CA -0.362 55.641 56.100 -0.161 0.000 0.931 127 R CB 2.284 32.507 30.300 -0.129 0.000 1.206 127 R HN 0.880 nan 8.270 nan 0.000 0.474 128 T N -2.550 111.924 114.554 -0.133 0.000 2.847 128 T HA 0.155 4.505 4.350 0.000 0.000 0.279 128 T C 1.520 176.108 174.700 -0.186 0.000 0.984 128 T CA -0.773 61.243 62.100 -0.140 0.000 0.988 128 T CB 0.924 69.752 68.868 -0.067 0.000 1.040 128 T HN 0.169 nan 8.240 nan 0.000 0.528 129 V N 1.230 120.979 119.914 -0.275 0.000 2.343 129 V HA -0.149 3.971 4.120 0.000 0.000 0.247 129 V C 3.005 179.023 176.094 -0.126 0.000 1.051 129 V CA 2.163 64.295 62.300 -0.281 0.000 1.036 129 V CB -1.104 30.473 31.823 -0.411 0.000 0.654 129 V HN 0.957 nan 8.190 nan 0.000 0.451 130 Q N 0.909 120.663 119.800 -0.075 0.000 2.061 130 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 130 Q C 2.066 178.044 176.000 -0.036 0.000 0.984 130 Q CA 2.292 58.076 55.803 -0.031 0.000 0.846 130 Q CB -0.402 28.332 28.738 -0.007 0.000 0.902 130 Q HN 0.734 nan 8.270 nan 0.000 0.421 131 E N -0.506 119.665 120.200 -0.050 0.000 2.150 131 E HA -0.121 4.229 4.350 0.000 0.000 0.193 131 E C 1.847 178.419 176.600 -0.048 0.000 0.985 131 E CA 1.035 57.408 56.400 -0.045 0.000 0.814 131 E CB -0.079 29.589 29.700 -0.054 0.000 0.752 131 E HN 0.379 nan 8.360 nan 0.000 0.466 132 L N 0.095 121.279 121.223 -0.065 0.000 2.509 132 L HA 0.062 4.402 4.340 0.000 0.000 0.222 132 L C 0.702 177.551 176.870 -0.036 0.000 1.123 132 L CA 0.088 54.894 54.840 -0.057 0.000 0.856 132 L CB 0.446 42.456 42.059 -0.082 0.000 0.985 132 L HN 0.075 nan 8.230 nan 0.000 0.456 133 L N 1.329 122.534 121.223 -0.031 0.000 2.511 133 L HA 0.413 4.753 4.340 0.000 0.000 0.252 133 L C -2.472 174.399 176.870 0.002 0.000 1.542 133 L CA -1.544 53.291 54.840 -0.008 0.000 0.822 133 L CB 0.870 42.928 42.059 -0.002 0.000 1.050 133 L HN -0.233 nan 8.230 nan 0.000 0.516 134 P HA 0.185 nan 4.420 nan 0.000 0.272 134 P C 0.316 177.626 177.300 0.017 0.000 1.223 134 P CA 0.442 63.545 63.100 0.005 0.000 0.784 134 P CB 1.124 32.825 31.700 0.001 0.000 0.923 135 A N 1.210 124.041 122.820 0.018 0.000 2.640 135 A HA -0.143 4.177 4.320 0.000 0.000 0.300 135 A C 0.737 178.348 177.584 0.045 0.000 1.499 135 A CA 0.906 52.959 52.037 0.026 0.000 0.759 135 A CB -2.681 16.334 19.000 0.025 0.000 1.048 135 A HN 0.760 nan 8.150 nan 0.000 0.450 136 S N -0.819 114.908 115.700 0.044 0.000 2.585 136 S HA 0.607 5.077 4.470 0.000 0.000 0.273 136 S C -0.035 174.628 174.600 0.104 0.000 1.339 136 S CA -0.152 58.093 58.200 0.075 0.000 1.028 136 S CB 0.936 64.170 63.200 0.056 0.000 0.906 136 S HN 1.394 nan 8.310 nan 0.000 0.528 137 F N 1.727 121.675 119.950 -0.003 0.000 2.399 137 F HA 0.645 5.172 4.527 -0.000 0.000 0.342 137 F C 0.599 176.393 175.800 -0.010 0.000 1.106 137 F CA 0.592 58.589 58.000 -0.006 0.000 1.196 137 F CB 0.516 39.513 39.000 -0.005 0.000 1.163 137 F HN 0.960 nan 8.300 nan 0.000 0.547 138 G N 4.714 113.175 108.800 -0.565 0.000 2.721 138 G HA2 0.378 4.338 3.960 0.000 0.000 0.296 138 G HA3 0.378 4.338 3.960 0.000 0.000 0.296 138 G C -2.646 171.983 174.900 -0.453 0.000 1.383 138 G CA -1.083 43.807 45.100 -0.348 0.000 0.788 138 G HN 0.315 nan 8.290 nan 0.000 0.500 139 P HA -0.075 nan 4.420 nan 0.000 0.216 139 P C 1.424 178.600 177.300 -0.207 0.000 1.150 139 P CA 1.293 64.273 63.100 -0.201 0.000 0.843 139 P CB 0.363 31.973 31.700 -0.150 0.000 0.787 140 E N -0.508 119.569 120.200 -0.204 0.000 2.118 140 E HA -0.208 4.142 4.350 0.000 0.000 0.195 140 E C 1.229 177.715 176.600 -0.190 0.000 0.992 140 E CA 1.070 57.372 56.400 -0.163 0.000 0.804 140 E CB -0.320 29.301 29.700 -0.132 0.000 0.741 140 E HN 0.262 nan 8.360 nan 0.000 0.458 141 D N -0.086 120.121 120.400 -0.322 0.000 2.310 141 D HA -0.117 4.523 4.640 0.000 0.000 0.212 141 D C 1.451 177.643 176.300 -0.180 0.000 0.965 141 D CA 0.733 54.550 54.000 -0.304 0.000 0.879 141 D CB 0.138 40.576 40.800 -0.603 0.000 0.921 141 D HN 0.295 nan 8.370 nan 0.000 0.510 142 L N 0.583 121.703 121.223 -0.171 0.000 2.640 142 L HA 0.095 4.435 4.340 0.000 0.000 0.230 142 L C 0.735 177.577 176.870 -0.047 0.000 1.123 142 L CA -0.178 54.624 54.840 -0.064 0.000 0.900 142 L CB 0.004 42.043 42.059 -0.034 0.000 1.146 142 L HN -0.026 nan 8.230 nan 0.000 0.484 143 Q N 1.546 121.309 119.800 -0.063 0.000 2.289 143 Q HA 0.001 4.341 4.340 0.000 0.000 0.273 143 Q C 0.909 176.893 176.000 -0.028 0.000 1.029 143 Q CA -0.095 55.682 55.803 -0.043 0.000 0.896 143 Q CB 0.716 29.424 28.738 -0.049 0.000 1.182 143 Q HN 0.322 nan 8.270 nan 0.000 0.385 144 K N 2.608 122.998 120.400 -0.018 0.000 2.103 144 K HA -0.095 4.225 4.320 0.000 0.000 0.207 144 K C 0.321 176.915 176.600 -0.011 0.000 1.048 144 K CA 0.811 57.091 56.287 -0.010 0.000 0.930 144 K CB -0.073 32.423 32.500 -0.007 0.000 0.716 144 K HN 0.511 nan 8.250 nan 0.000 0.444 145 I N 2.520 123.082 120.570 -0.014 0.000 2.325 145 I HA 0.223 4.393 4.170 0.000 0.000 0.291 145 I C -0.061 176.047 176.117 -0.016 0.000 1.019 145 I CA -0.023 61.269 61.300 -0.013 0.000 1.302 145 I CB 0.907 38.899 38.000 -0.013 0.000 1.401 145 I HN 0.345 nan 8.210 nan 0.000 0.485 146 Q N 0.000 119.792 119.800 -0.013 0.000 2.315 146 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 146 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 146 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481