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 1a37_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDKNELVQKA KLAEQAERYD DMAACMKSVT EQGAELSNEE RNLLSVAYKN DATA SEQUENCE VVGARRSSWR VVSSIEQXXX XXEKKQQMAR EYREKIETEL RDICNDVLSL DATA SEQUENCE LEKFLIPNAX XAESKVFYLK MKGDYYRYLA EVAAGDDKKG IVDQSQQAYQ DATA SEQUENCE EAFEISKXXX XXXXXIRLGL ALNFSVFYYX XXXXXXXACS LAKTAFDEAI DATA SEQUENCE AXXXXXXXXX XDDSTLIMQL LRDNLTLW 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 D N 3.011 123.417 120.400 0.009 0.000 3.508 2 D HA -0.174 4.466 4.640 -0.001 0.000 0.232 2 D C 0.785 177.091 176.300 0.009 0.000 1.131 2 D CA 1.254 55.260 54.000 0.009 0.000 1.040 2 D CB 0.053 40.859 40.800 0.009 0.000 0.879 2 D HN 0.507 nan 8.370 nan 0.000 0.407 3 K N 2.035 122.441 120.400 0.009 0.000 2.020 3 K HA -0.228 4.092 4.320 -0.001 0.000 0.212 3 K C 0.395 177.001 176.600 0.011 0.000 1.050 3 K CA 1.365 57.657 56.287 0.007 0.000 0.929 3 K CB -0.099 32.406 32.500 0.008 0.000 0.714 3 K HN 0.346 nan 8.250 nan 0.000 0.443 4 N N 1.528 120.236 118.700 0.013 0.000 3.027 4 N HA -0.030 4.709 4.740 -0.001 0.000 0.309 4 N C 0.008 175.527 175.510 0.014 0.000 1.222 4 N CA 0.415 53.475 53.050 0.015 0.000 1.187 4 N CB 0.685 39.181 38.487 0.016 0.000 1.458 4 N HN 0.439 nan 8.380 nan 0.000 0.535 5 E N -0.385 119.823 120.200 0.014 0.000 1.374 5 E HA -0.038 4.312 4.350 -0.001 0.000 0.215 5 E C 0.378 176.986 176.600 0.014 0.000 1.048 5 E CA 0.087 56.495 56.400 0.013 0.000 1.129 5 E CB -0.599 29.108 29.700 0.011 0.000 4.608 5 E HN 0.228 nan 8.360 nan 0.000 0.729 6 L N 1.674 122.905 121.223 0.012 0.000 2.395 6 L HA 0.082 4.421 4.340 -0.001 0.000 0.218 6 L C 2.213 179.094 176.870 0.018 0.000 1.130 6 L CA 0.435 55.282 54.840 0.012 0.000 0.826 6 L CB -0.028 42.035 42.059 0.006 0.000 0.941 6 L HN 0.031 nan 8.230 nan 0.000 0.451 7 V N -0.824 119.102 119.914 0.019 0.000 2.300 7 V HA -0.190 3.930 4.120 -0.001 0.000 0.241 7 V C 2.325 178.437 176.094 0.030 0.000 1.034 7 V CA 1.126 63.441 62.300 0.026 0.000 1.021 7 V CB -0.423 31.415 31.823 0.026 0.000 0.662 7 V HN 0.283 nan 8.190 nan 0.000 0.458 8 Q N 0.166 119.982 119.800 0.026 0.000 2.217 8 Q HA -0.210 4.130 4.340 -0.001 0.000 0.209 8 Q C 2.229 178.245 176.000 0.027 0.000 0.988 8 Q CA 1.593 57.412 55.803 0.026 0.000 0.878 8 Q CB -0.358 28.393 28.738 0.020 0.000 0.909 8 Q HN 0.383 nan 8.270 nan 0.000 0.424 9 K N -0.453 119.962 120.400 0.025 0.000 1.991 9 K HA 0.046 4.365 4.320 -0.001 0.000 0.207 9 K C 1.921 178.541 176.600 0.035 0.000 1.045 9 K CA 1.120 57.422 56.287 0.024 0.000 0.937 9 K CB -0.380 32.131 32.500 0.019 0.000 0.720 9 K HN 0.197 nan 8.250 nan 0.000 0.438 10 A N 1.680 124.524 122.820 0.041 0.000 1.958 10 A HA -0.249 4.071 4.320 -0.001 0.000 0.221 10 A C 2.142 179.769 177.584 0.072 0.000 1.178 10 A CA 2.040 54.113 52.037 0.059 0.000 0.642 10 A CB -0.367 18.669 19.000 0.060 0.000 0.816 10 A HN 0.333 nan 8.150 nan 0.000 0.453 11 K N -1.290 119.146 120.400 0.060 0.000 1.991 11 K HA -0.025 4.294 4.320 -0.001 0.000 0.207 11 K C 1.862 178.499 176.600 0.061 0.000 1.045 11 K CA 1.249 57.574 56.287 0.064 0.000 0.937 11 K CB -0.370 32.160 32.500 0.049 0.000 0.720 11 K HN 0.344 nan 8.250 nan 0.000 0.438 12 L N 0.974 122.223 121.223 0.043 0.000 2.263 12 L HA -0.198 4.141 4.340 -0.001 0.000 0.216 12 L C 1.931 178.817 176.870 0.026 0.000 1.111 12 L CA 1.668 56.526 54.840 0.031 0.000 0.773 12 L CB -0.404 41.668 42.059 0.021 0.000 0.906 12 L HN 0.185 nan 8.230 nan 0.000 0.439 13 A N -1.111 121.732 122.820 0.038 0.000 1.930 13 A HA -0.174 4.145 4.320 -0.001 0.000 0.215 13 A C 2.320 179.919 177.584 0.025 0.000 1.176 13 A CA 1.267 53.317 52.037 0.022 0.000 0.632 13 A CB -0.519 18.504 19.000 0.039 0.000 0.819 13 A HN 0.595 nan 8.150 nan 0.000 0.445 14 E N 0.064 120.337 120.200 0.121 0.000 2.107 14 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 14 E C 1.586 178.261 176.600 0.125 0.000 0.982 14 E CA 0.838 57.385 56.400 0.245 0.000 0.809 14 E CB -0.221 29.653 29.700 0.291 0.000 0.756 14 E HN 0.704 nan 8.360 nan 0.000 0.459 15 Q N -0.549 119.295 119.800 0.075 0.000 2.591 15 Q HA -0.035 4.305 4.340 -0.001 0.000 0.219 15 Q C 0.432 176.438 176.000 0.011 0.000 0.981 15 Q CA 0.623 56.453 55.803 0.045 0.000 0.945 15 Q CB 0.261 29.020 28.738 0.035 0.000 0.985 15 Q HN 0.280 nan 8.270 nan 0.000 0.542 16 A N 0.311 123.118 122.820 -0.023 0.000 2.515 16 A HA 0.085 4.405 4.320 -0.001 0.000 0.253 16 A C 0.569 178.057 177.584 -0.160 0.000 0.863 16 A CA 0.160 52.159 52.037 -0.065 0.000 1.124 16 A CB 0.375 19.344 19.000 -0.052 0.000 1.214 16 A HN 0.289 nan 8.150 nan 0.000 0.470 17 E N 0.914 120.967 120.200 -0.246 0.000 3.649 17 E HA -0.275 4.075 4.350 -0.001 0.000 0.305 17 E C -0.494 175.516 176.600 -0.983 0.000 0.760 17 E CA 1.579 57.606 56.400 -0.621 0.000 1.038 17 E CB -1.499 28.017 29.700 -0.306 0.000 1.531 17 E HN 0.725 nan 8.360 nan 0.000 0.459 18 R N 1.051 121.235 120.500 -0.527 0.000 2.387 18 R HA 0.092 4.432 4.340 -0.001 0.000 0.321 18 R C 0.401 176.519 176.300 -0.303 0.000 1.174 18 R CA 0.244 56.135 56.100 -0.350 0.000 1.002 18 R CB -0.272 29.933 30.300 -0.157 0.000 1.028 18 R HN 0.152 nan 8.270 nan 0.000 0.482 19 Y N 0.965 121.254 120.300 -0.019 0.000 2.457 19 Y HA -0.068 4.482 4.550 -0.001 0.000 0.292 19 Y C 1.642 177.502 175.900 -0.068 0.000 1.125 19 Y CA 0.314 58.395 58.100 -0.032 0.000 1.254 19 Y CB 0.100 38.544 38.460 -0.026 0.000 1.012 19 Y HN 0.421 nan 8.280 nan 0.000 0.555 20 D N -0.055 120.372 120.400 0.045 0.000 2.137 20 D HA -0.119 4.521 4.640 -0.001 0.000 0.202 20 D C 1.247 177.535 176.300 -0.019 0.000 0.970 20 D CA 1.229 55.216 54.000 -0.022 0.000 0.837 20 D CB -0.147 40.635 40.800 -0.030 0.000 0.981 20 D HN 0.303 nan 8.370 nan 0.000 0.475 21 D N 0.457 120.853 120.400 -0.007 0.000 2.178 21 D HA -0.115 4.524 4.640 -0.001 0.000 0.201 21 D C 1.975 178.291 176.300 0.026 0.000 0.980 21 D CA 0.500 54.500 54.000 -0.000 0.000 0.842 21 D CB -0.138 40.655 40.800 -0.011 0.000 0.948 21 D HN 0.150 nan 8.370 nan 0.000 0.472 22 M N 0.410 120.046 119.600 0.061 0.000 2.062 22 M HA -0.128 4.352 4.480 -0.001 0.000 0.259 22 M C 2.147 178.500 176.300 0.088 0.000 1.076 22 M CA 1.516 56.879 55.300 0.105 0.000 1.122 22 M CB -0.204 32.529 32.600 0.220 0.000 1.312 22 M HN 0.062 nan 8.290 nan 0.000 0.412 23 A N 0.348 123.191 122.820 0.039 0.000 1.958 23 A HA -0.197 4.122 4.320 -0.001 0.000 0.221 23 A C 2.232 179.877 177.584 0.101 0.000 1.178 23 A CA 2.410 54.424 52.037 -0.039 0.000 0.642 23 A CB -1.186 17.475 19.000 -0.565 0.000 0.816 23 A HN 0.699 nan 8.150 nan 0.000 0.453 24 A N -1.300 121.533 122.820 0.022 0.000 1.855 24 A HA -0.139 4.181 4.320 -0.001 0.000 0.215 24 A C 2.282 179.899 177.584 0.054 0.000 1.191 24 A CA 1.502 53.565 52.037 0.043 0.000 0.613 24 A CB -1.353 17.651 19.000 0.007 0.000 0.829 24 A HN 0.615 nan 8.150 nan 0.000 0.442 25 C N -0.692 118.636 119.300 0.047 0.000 2.403 25 C HA -0.154 4.305 4.460 -0.001 0.000 0.282 25 C C 2.845 177.857 174.990 0.037 0.000 1.297 25 C CA 1.460 60.500 59.018 0.037 0.000 1.785 25 C CB -1.132 26.633 27.740 0.042 0.000 1.963 25 C HN 0.550 nan 8.230 nan 0.000 0.507 26 M N 0.219 119.861 119.600 0.069 0.000 2.216 26 M HA -0.031 4.449 4.480 -0.001 0.000 0.264 26 M C 2.179 178.472 176.300 -0.011 0.000 1.080 26 M CA 1.226 56.554 55.300 0.048 0.000 1.153 26 M CB -1.489 31.172 32.600 0.102 0.000 1.356 26 M HN 0.395 nan 8.290 nan 0.000 0.432 27 K N 0.052 120.473 120.400 0.036 0.000 2.059 27 K HA -0.226 4.094 4.320 -0.001 0.000 0.212 27 K C 2.248 178.778 176.600 -0.117 0.000 1.050 27 K CA 2.177 58.433 56.287 -0.050 0.000 0.927 27 K CB -0.226 32.296 32.500 0.037 0.000 0.714 27 K HN 0.233 nan 8.250 nan 0.000 0.447 28 S N -0.200 115.464 115.700 -0.060 0.000 2.374 28 S HA -0.125 4.344 4.470 -0.001 0.000 0.227 28 S C 1.902 176.443 174.600 -0.098 0.000 1.037 28 S CA 1.598 59.759 58.200 -0.065 0.000 1.024 28 S CB -0.202 62.982 63.200 -0.026 0.000 0.861 28 S HN 0.257 nan 8.310 nan 0.000 0.456 29 V N 0.851 120.711 119.914 -0.091 0.000 2.283 29 V HA -0.082 4.038 4.120 -0.001 0.000 0.243 29 V C 2.849 178.834 176.094 -0.182 0.000 1.039 29 V CA 2.153 64.396 62.300 -0.094 0.000 1.016 29 V CB -1.412 30.383 31.823 -0.046 0.000 0.650 29 V HN 0.726 nan 8.190 nan 0.000 0.449 30 T N 1.313 115.712 114.554 -0.259 0.000 2.699 30 T HA -0.256 4.093 4.350 -0.001 0.000 0.268 30 T C 1.304 175.509 174.700 -0.826 0.000 1.036 30 T CA 1.827 63.669 62.100 -0.431 0.000 1.147 30 T CB -0.478 68.112 68.868 -0.464 0.000 0.862 30 T HN 0.798 nan 8.240 nan 0.000 0.446 31 E N 0.848 120.563 120.200 -0.808 0.000 2.594 31 E HA 0.257 4.606 4.350 -0.001 0.000 0.300 31 E C 0.534 176.991 176.600 -0.240 0.000 1.568 31 E CA -0.404 55.432 56.400 -0.941 0.000 1.811 31 E CB 0.128 29.544 29.700 -0.473 0.000 1.458 31 E HN 0.435 nan 8.360 nan 0.000 0.470 32 Q N 0.246 119.957 119.800 -0.148 0.000 3.317 32 Q HA 0.464 4.803 4.340 -0.001 0.000 0.322 32 Q C -0.501 175.606 176.000 0.179 0.000 0.945 32 Q CA -0.305 55.521 55.803 0.038 0.000 0.793 32 Q CB 0.843 29.572 28.738 -0.015 0.000 2.225 32 Q HN 0.324 nan 8.270 nan 0.000 0.392 33 G N 0.495 109.366 108.800 0.119 0.000 2.338 33 G HA2 0.515 4.474 3.960 -0.001 0.000 0.295 33 G HA3 0.515 4.474 3.960 -0.001 0.000 0.295 33 G C -0.056 174.918 174.900 0.123 0.000 1.132 33 G CA 0.241 45.424 45.100 0.138 0.000 0.922 33 G HN 0.643 nan 8.290 nan 0.000 0.427 34 A N 2.507 125.443 122.820 0.195 0.000 2.125 34 A HA 0.392 4.711 4.320 -0.001 0.000 0.379 34 A C 0.969 178.603 177.584 0.084 0.000 1.349 34 A CA 1.039 53.160 52.037 0.141 0.000 1.105 34 A CB -0.344 18.781 19.000 0.208 0.000 1.141 34 A HN 1.348 nan 8.150 nan 0.000 0.541 35 E N -3.268 116.984 120.200 0.086 0.000 4.675 35 E HA -0.092 4.258 4.350 -0.001 0.000 0.163 35 E C -1.596 175.055 176.600 0.085 0.000 1.720 35 E CA 0.212 56.669 56.400 0.095 0.000 1.052 35 E CB -1.173 28.573 29.700 0.077 0.000 1.047 35 E HN 0.456 nan 8.360 nan 0.000 0.344 36 L N 2.940 124.228 121.223 0.110 0.000 2.282 36 L HA 0.405 4.744 4.340 -0.001 0.000 0.288 36 L C 0.452 177.387 176.870 0.108 0.000 1.033 36 L CA 0.103 55.001 54.840 0.097 0.000 0.807 36 L CB 1.360 43.475 42.059 0.093 0.000 1.209 36 L HN 0.522 nan 8.230 nan 0.000 0.423 37 S N 3.133 118.880 115.700 0.080 0.000 2.642 37 S HA -0.112 4.357 4.470 -0.001 0.000 0.308 37 S C 1.432 176.087 174.600 0.091 0.000 1.255 37 S CA -0.140 58.103 58.200 0.072 0.000 1.057 37 S CB 0.033 63.267 63.200 0.056 0.000 0.785 37 S HN 0.660 nan 8.310 nan 0.000 0.500 38 N N 3.092 121.843 118.700 0.085 0.000 2.322 38 N HA -0.169 4.570 4.740 -0.001 0.000 0.189 38 N C 1.598 177.166 175.510 0.096 0.000 1.012 38 N CA 1.681 54.789 53.050 0.096 0.000 0.880 38 N CB -0.292 38.231 38.487 0.060 0.000 0.967 38 N HN 0.915 nan 8.380 nan 0.000 0.439 39 E N 0.763 121.009 120.200 0.077 0.000 2.016 39 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 39 E C 1.350 178.004 176.600 0.089 0.000 0.985 39 E CA 0.860 57.302 56.400 0.071 0.000 0.802 39 E CB 0.009 29.742 29.700 0.054 0.000 0.762 39 E HN 0.405 nan 8.360 nan 0.000 0.448 40 E N 0.610 120.861 120.200 0.084 0.000 2.070 40 E HA -0.257 4.092 4.350 -0.001 0.000 0.197 40 E C 2.308 178.978 176.600 0.117 0.000 1.004 40 E CA 1.239 57.688 56.400 0.083 0.000 0.805 40 E CB -0.317 29.421 29.700 0.063 0.000 0.744 40 E HN 0.185 nan 8.360 nan 0.000 0.451 41 R N 1.104 121.699 120.500 0.158 0.000 2.170 41 R HA -0.196 4.144 4.340 -0.001 0.000 0.242 41 R C 1.879 178.374 176.300 0.325 0.000 1.145 41 R CA 1.701 57.957 56.100 0.261 0.000 0.984 41 R CB -0.160 30.332 30.300 0.321 0.000 0.869 41 R HN 0.220 nan 8.270 nan 0.000 0.455 42 N N -0.621 118.215 118.700 0.226 0.000 2.182 42 N HA -0.109 4.630 4.740 -0.001 0.000 0.186 42 N C 1.557 177.168 175.510 0.169 0.000 1.036 42 N CA 0.668 53.837 53.050 0.197 0.000 0.850 42 N CB 0.076 38.630 38.487 0.110 0.000 1.010 42 N HN 0.016 nan 8.380 nan 0.000 0.432 43 L N 1.697 122.995 121.223 0.126 0.000 2.010 43 L HA -0.217 4.122 4.340 -0.001 0.000 0.219 43 L C 2.420 179.372 176.870 0.137 0.000 1.077 43 L CA 1.321 56.227 54.840 0.110 0.000 0.773 43 L CB -1.319 40.797 42.059 0.095 0.000 0.892 43 L HN 0.324 nan 8.230 nan 0.000 0.436 44 L N -0.810 120.499 121.223 0.143 0.000 2.042 44 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 44 L C 2.587 179.588 176.870 0.217 0.000 1.076 44 L CA 1.970 56.906 54.840 0.160 0.000 0.749 44 L CB -0.524 41.565 42.059 0.051 0.000 0.893 44 L HN 0.385 nan 8.230 nan 0.000 0.432 45 S N -1.400 114.445 115.700 0.243 0.000 2.370 45 S HA -0.224 4.246 4.470 -0.001 0.000 0.226 45 S C 1.923 176.679 174.600 0.261 0.000 1.033 45 S CA 1.498 59.889 58.200 0.319 0.000 1.011 45 S CB -1.039 62.447 63.200 0.476 0.000 0.852 45 S HN 0.410 nan 8.310 nan 0.000 0.457 46 V N 1.968 121.984 119.914 0.170 0.000 2.273 46 V HA 0.015 4.135 4.120 -0.001 0.000 0.242 46 V C 2.652 178.749 176.094 0.005 0.000 1.035 46 V CA 1.571 63.909 62.300 0.064 0.000 1.013 46 V CB -1.102 30.720 31.823 -0.001 0.000 0.652 46 V HN 0.491 nan 8.190 nan 0.000 0.452 47 A N -0.783 122.046 122.820 0.014 0.000 1.881 47 A HA -0.340 3.979 4.320 -0.001 0.000 0.219 47 A C 2.080 179.676 177.584 0.020 0.000 1.215 47 A CA 2.795 54.822 52.037 -0.016 0.000 0.648 47 A CB -1.365 17.703 19.000 0.113 0.000 0.832 47 A HN 0.700 nan 8.150 nan 0.000 0.455 48 Y N 0.831 121.167 120.300 0.060 0.000 2.207 48 Y HA -0.251 4.298 4.550 -0.001 0.000 0.287 48 Y C 2.551 178.558 175.900 0.177 0.000 1.156 48 Y CA 2.129 60.297 58.100 0.114 0.000 1.182 48 Y CB -0.220 38.318 38.460 0.130 0.000 0.979 48 Y HN 0.613 nan 8.280 nan 0.000 0.521 49 K N -0.406 120.160 120.400 0.277 0.000 2.097 49 K HA -0.154 4.166 4.320 -0.001 0.000 0.205 49 K C 1.597 178.232 176.600 0.059 0.000 1.050 49 K CA 1.681 58.084 56.287 0.194 0.000 0.938 49 K CB -0.328 32.257 32.500 0.142 0.000 0.718 49 K HN 0.128 nan 8.250 nan 0.000 0.442 50 N N 1.555 120.236 118.700 -0.033 0.000 2.004 50 N HA -0.154 4.586 4.740 -0.001 0.000 0.196 50 N C 1.976 177.487 175.510 0.003 0.000 1.064 50 N CA 1.621 54.626 53.050 -0.076 0.000 0.855 50 N CB -0.955 37.369 38.487 -0.272 0.000 1.056 50 N HN 0.017 nan 8.380 nan 0.000 0.423 51 V N 1.135 121.049 119.914 -0.000 0.000 2.232 51 V HA -0.269 3.851 4.120 -0.001 0.000 0.251 51 V C 2.395 178.488 176.094 -0.002 0.000 1.048 51 V CA 2.270 64.560 62.300 -0.017 0.000 1.029 51 V CB -1.022 30.711 31.823 -0.150 0.000 0.658 51 V HN 0.271 nan 8.190 nan 0.000 0.464 52 V N 0.405 120.337 119.914 0.030 0.000 2.568 52 V HA -0.172 3.948 4.120 -0.001 0.000 0.253 52 V C 2.200 178.284 176.094 -0.018 0.000 1.072 52 V CA 2.431 64.768 62.300 0.061 0.000 1.084 52 V CB -0.767 31.207 31.823 0.252 0.000 0.676 52 V HN 0.629 nan 8.190 nan 0.000 0.469 53 G N -0.679 108.106 108.800 -0.024 0.000 2.464 53 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.214 53 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.214 53 G C 1.816 176.696 174.900 -0.033 0.000 1.218 53 G CA 1.135 46.194 45.100 -0.069 0.000 0.794 53 G HN 0.783 nan 8.290 nan 0.000 0.542 54 A N 1.088 123.909 122.820 0.002 0.000 1.893 54 A HA -0.306 4.014 4.320 -0.001 0.000 0.222 54 A C 2.453 180.046 177.584 0.014 0.000 1.309 54 A CA 2.910 54.959 52.037 0.019 0.000 0.681 54 A CB -0.613 18.410 19.000 0.038 0.000 0.842 54 A HN 0.315 nan 8.150 nan 0.000 0.468 55 R N -1.097 119.412 120.500 0.014 0.000 2.096 55 R HA -0.003 4.337 4.340 -0.001 0.000 0.235 55 R C 2.390 178.719 176.300 0.048 0.000 1.127 55 R CA 1.556 57.673 56.100 0.029 0.000 0.968 55 R CB -0.521 29.796 30.300 0.029 0.000 0.861 55 R HN 0.645 nan 8.270 nan 0.000 0.440 56 R N -0.312 120.183 120.500 -0.007 0.000 2.081 56 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 56 R C 2.306 178.637 176.300 0.053 0.000 1.131 56 R CA 1.702 57.783 56.100 -0.032 0.000 0.960 56 R CB -0.329 29.862 30.300 -0.182 0.000 0.856 56 R HN 0.264 nan 8.270 nan 0.000 0.436 57 S N 0.019 115.732 115.700 0.021 0.000 2.351 57 S HA -0.164 4.306 4.470 -0.001 0.000 0.220 57 S C 1.934 176.562 174.600 0.047 0.000 1.035 57 S CA 2.099 60.316 58.200 0.029 0.000 1.031 57 S CB -0.221 62.986 63.200 0.011 0.000 0.928 57 S HN 0.372 nan 8.310 nan 0.000 0.433 58 S N 0.132 115.851 115.700 0.031 0.000 2.359 58 S HA -0.159 4.311 4.470 -0.001 0.000 0.224 58 S C 1.288 175.888 174.600 0.000 0.000 1.035 58 S CA 1.411 59.602 58.200 -0.015 0.000 1.018 58 S CB -0.904 62.267 63.200 -0.048 0.000 0.876 58 S HN 0.783 nan 8.310 nan 0.000 0.448 59 W N 2.860 124.097 121.300 -0.105 0.000 2.321 59 W HA -0.186 4.473 4.660 -0.001 0.000 0.306 59 W C 2.379 178.854 176.519 -0.073 0.000 1.217 59 W CA 1.560 58.850 57.345 -0.093 0.000 1.257 59 W CB -0.198 29.224 29.460 -0.063 0.000 1.145 59 W HN 0.154 nan 8.180 nan 0.000 0.509 60 R N -0.322 120.341 120.500 0.272 0.000 2.088 60 R HA -0.233 4.107 4.340 -0.001 0.000 0.232 60 R C 2.322 178.600 176.300 -0.036 0.000 1.136 60 R CA 2.453 58.651 56.100 0.164 0.000 0.926 60 R CB -1.580 28.803 30.300 0.138 0.000 0.837 60 R HN 0.296 nan 8.270 nan 0.000 0.429 61 V N 0.488 120.372 119.914 -0.048 0.000 2.231 61 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 61 V C 2.053 178.064 176.094 -0.139 0.000 1.054 61 V CA 2.416 64.668 62.300 -0.079 0.000 1.015 61 V CB -0.642 31.144 31.823 -0.061 0.000 0.638 61 V HN 0.305 nan 8.190 nan 0.000 0.444 62 V N 0.409 120.197 119.914 -0.210 0.000 2.490 62 V HA -0.179 3.940 4.120 -0.001 0.000 0.250 62 V C 2.606 178.519 176.094 -0.301 0.000 1.061 62 V CA 2.808 64.960 62.300 -0.248 0.000 1.064 62 V CB -0.557 31.079 31.823 -0.312 0.000 0.670 62 V HN 0.767 nan 8.190 nan 0.000 0.461 63 S N 0.985 116.409 115.700 -0.460 0.000 2.383 63 S HA -0.204 4.266 4.470 -0.001 0.000 0.229 63 S C 2.107 176.551 174.600 -0.259 0.000 1.030 63 S CA 1.879 59.772 58.200 -0.511 0.000 1.002 63 S CB -0.482 62.229 63.200 -0.815 0.000 0.829 63 S HN 0.971 nan 8.310 nan 0.000 0.467 64 S N 2.361 117.951 115.700 -0.184 0.000 2.325 64 S HA 0.006 4.476 4.470 -0.001 0.000 0.213 64 S C 1.800 176.346 174.600 -0.091 0.000 1.031 64 S CA 0.895 59.033 58.200 -0.104 0.000 0.984 64 S CB -1.065 62.095 63.200 -0.067 0.000 0.939 64 S HN 0.433 nan 8.310 nan 0.000 0.438 65 I N 2.614 123.131 120.570 -0.088 0.000 2.161 65 I HA -0.375 3.794 4.170 -0.001 0.000 0.246 65 I C 2.849 178.930 176.117 -0.061 0.000 1.048 65 I CA 2.348 63.609 61.300 -0.065 0.000 1.314 65 I CB -0.683 37.279 38.000 -0.063 0.000 1.014 65 I HN 0.605 nan 8.210 nan 0.000 0.418 66 E N 1.233 121.382 120.200 -0.085 0.000 1.992 66 E HA -0.237 4.113 4.350 -0.001 0.000 0.202 66 E C 0.831 177.398 176.600 -0.055 0.000 1.007 66 E CA 1.350 57.706 56.400 -0.073 0.000 0.857 66 E CB -0.198 29.438 29.700 -0.108 0.000 0.796 66 E HN 0.519 nan 8.360 nan 0.000 0.486 74 K N 1.936 122.333 120.400 -0.005 0.000 2.144 74 K HA -0.214 4.106 4.320 -0.001 0.000 0.209 74 K C 2.079 178.675 176.600 -0.006 0.000 1.047 74 K CA 2.185 58.469 56.287 -0.005 0.000 0.927 74 K CB -0.197 32.299 32.500 -0.006 0.000 0.716 74 K HN 0.033 nan 8.250 nan 0.000 0.454 75 K N 0.919 121.315 120.400 -0.006 0.000 2.209 75 K HA -0.237 4.082 4.320 -0.001 0.000 0.204 75 K C 2.239 178.837 176.600 -0.004 0.000 1.048 75 K CA 1.831 58.114 56.287 -0.005 0.000 0.940 75 K CB -0.055 32.442 32.500 -0.005 0.000 0.729 75 K HN 0.458 nan 8.250 nan 0.000 0.451 76 Q N 0.067 119.863 119.800 -0.007 0.000 2.137 76 Q HA -0.170 4.170 4.340 -0.001 0.000 0.198 76 Q C 2.151 178.147 176.000 -0.006 0.000 0.960 76 Q CA 0.940 56.737 55.803 -0.010 0.000 0.847 76 Q CB -0.197 28.532 28.738 -0.015 0.000 0.915 76 Q HN 0.304 nan 8.270 nan 0.000 0.448 77 Q N 0.661 120.459 119.800 -0.004 0.000 2.181 77 Q HA -0.211 4.128 4.340 -0.001 0.000 0.205 77 Q C 2.091 178.094 176.000 0.005 0.000 0.980 77 Q CA 1.850 57.653 55.803 -0.000 0.000 0.862 77 Q CB -0.103 28.634 28.738 -0.001 0.000 0.905 77 Q HN 0.645 nan 8.270 nan 0.000 0.429 78 M N -0.501 119.101 119.600 0.004 0.000 2.229 78 M HA -0.034 4.446 4.480 -0.001 0.000 0.264 78 M C 1.854 178.177 176.300 0.038 0.000 1.063 78 M CA 1.997 57.301 55.300 0.007 0.000 1.114 78 M CB -0.381 32.217 32.600 -0.003 0.000 1.387 78 M HN 0.091 nan 8.290 nan 0.000 0.420 79 A N 0.787 123.627 122.820 0.033 0.000 1.840 79 A HA -0.086 4.233 4.320 -0.001 0.000 0.214 79 A C 2.432 180.036 177.584 0.033 0.000 1.198 79 A CA 1.714 53.777 52.037 0.044 0.000 0.608 79 A CB -0.929 18.064 19.000 -0.011 0.000 0.839 79 A HN 0.636 nan 8.150 nan 0.000 0.443 80 R N -0.194 120.306 120.500 -0.000 0.000 2.103 80 R HA -0.230 4.109 4.340 -0.001 0.000 0.242 80 R C 2.022 178.343 176.300 0.035 0.000 1.142 80 R CA 2.074 58.171 56.100 -0.005 0.000 0.960 80 R CB -0.298 30.000 30.300 -0.004 0.000 0.858 80 R HN 0.659 nan 8.270 nan 0.000 0.439 81 E N -0.943 119.286 120.200 0.048 0.000 2.153 81 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 81 E C 1.554 178.229 176.600 0.126 0.000 0.988 81 E CA 1.019 57.455 56.400 0.059 0.000 0.811 81 E CB -0.101 29.615 29.700 0.026 0.000 0.746 81 E HN 0.354 nan 8.360 nan 0.000 0.466 82 Y N 0.926 121.209 120.300 -0.027 0.000 2.269 82 Y HA 0.030 4.580 4.550 -0.000 0.000 0.294 82 Y C 2.187 178.069 175.900 -0.030 0.000 1.120 82 Y CA 1.167 59.251 58.100 -0.027 0.000 1.159 82 Y CB -0.305 38.132 38.460 -0.038 0.000 1.024 82 Y HN -0.084 nan 8.280 nan 0.000 0.532 83 R N 0.879 121.403 120.500 0.040 0.000 2.082 83 R HA -0.242 4.097 4.340 -0.001 0.000 0.234 83 R C 2.249 178.581 176.300 0.054 0.000 1.136 83 R CA 2.035 58.069 56.100 -0.110 0.000 0.935 83 R CB -0.606 29.566 30.300 -0.212 0.000 0.842 83 R HN 0.485 nan 8.270 nan 0.000 0.430 84 E N 0.690 120.941 120.200 0.084 0.000 2.113 84 E HA -0.318 4.031 4.350 -0.001 0.000 0.210 84 E C 1.985 178.662 176.600 0.127 0.000 1.040 84 E CA 2.225 58.692 56.400 0.111 0.000 0.847 84 E CB -0.184 29.566 29.700 0.083 0.000 0.755 84 E HN 0.285 nan 8.360 nan 0.000 0.459 85 K N 0.416 120.905 120.400 0.148 0.000 2.152 85 K HA -0.165 4.154 4.320 -0.001 0.000 0.206 85 K C 2.222 178.910 176.600 0.148 0.000 1.048 85 K CA 1.841 58.222 56.287 0.157 0.000 0.933 85 K CB -0.209 32.424 32.500 0.222 0.000 0.721 85 K HN 0.407 nan 8.250 nan 0.000 0.447 86 I N -2.034 118.623 120.570 0.144 0.000 2.628 86 I HA -0.021 4.149 4.170 -0.001 0.000 0.255 86 I C 2.257 178.473 176.117 0.165 0.000 1.119 86 I CA 0.537 61.913 61.300 0.126 0.000 1.448 86 I CB -0.712 37.324 38.000 0.060 0.000 1.133 86 I HN 0.099 nan 8.210 nan 0.000 0.438 87 E N 1.799 122.155 120.200 0.259 0.000 2.136 87 E HA -0.252 4.098 4.350 -0.001 0.000 0.202 87 E C 1.994 178.658 176.600 0.107 0.000 1.019 87 E CA 2.671 59.220 56.400 0.248 0.000 0.819 87 E CB -0.036 29.863 29.700 0.332 0.000 0.739 87 E HN 0.487 nan 8.360 nan 0.000 0.458 88 T N 1.114 115.730 114.554 0.104 0.000 2.614 88 T HA -0.203 4.147 4.350 -0.001 0.000 0.263 88 T C 1.556 176.284 174.700 0.047 0.000 1.055 88 T CA 1.755 63.895 62.100 0.066 0.000 1.162 88 T CB -0.373 68.536 68.868 0.069 0.000 0.863 88 T HN 0.461 nan 8.240 nan 0.000 0.414 89 E N 1.333 121.565 120.200 0.054 0.000 2.153 89 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 89 E C 2.310 178.925 176.600 0.024 0.000 0.988 89 E CA 0.874 57.295 56.400 0.035 0.000 0.811 89 E CB -0.604 29.119 29.700 0.039 0.000 0.746 89 E HN 0.344 nan 8.360 nan 0.000 0.466 90 L N 1.658 122.901 121.223 0.033 0.000 1.943 90 L HA -0.201 4.139 4.340 -0.001 0.000 0.215 90 L C 2.731 179.606 176.870 0.009 0.000 1.074 90 L CA 2.109 56.959 54.840 0.018 0.000 0.759 90 L CB -0.578 41.478 42.059 -0.005 0.000 0.888 90 L HN -0.067 nan 8.230 nan 0.000 0.433 91 R N -0.091 120.408 120.500 -0.002 0.000 2.133 91 R HA -0.253 4.087 4.340 -0.001 0.000 0.245 91 R C 2.003 178.290 176.300 -0.022 0.000 1.137 91 R CA 2.328 58.417 56.100 -0.019 0.000 0.947 91 R CB -0.831 29.460 30.300 -0.015 0.000 0.865 91 R HN 0.553 nan 8.270 nan 0.000 0.437 92 D N -0.629 119.766 120.400 -0.009 0.000 2.203 92 D HA -0.178 4.461 4.640 -0.001 0.000 0.199 92 D C 1.555 177.848 176.300 -0.012 0.000 0.997 92 D CA 1.543 55.536 54.000 -0.011 0.000 0.863 92 D CB -0.007 40.792 40.800 -0.001 0.000 0.928 92 D HN 0.261 nan 8.370 nan 0.000 0.458 93 I N -0.012 120.554 120.570 -0.006 0.000 2.277 93 I HA -0.150 4.020 4.170 -0.001 0.000 0.243 93 I C 2.347 178.447 176.117 -0.027 0.000 1.094 93 I CA 0.513 61.816 61.300 0.006 0.000 1.393 93 I CB -1.500 36.503 38.000 0.005 0.000 1.078 93 I HN 0.171 nan 8.210 nan 0.000 0.417 94 C N 1.946 121.215 119.300 -0.052 0.000 2.440 94 C HA -0.174 4.285 4.460 -0.001 0.000 0.282 94 C C 2.696 177.552 174.990 -0.223 0.000 1.223 94 C CA 1.129 60.040 59.018 -0.179 0.000 1.744 94 C CB -1.639 26.106 27.740 0.009 0.000 2.061 94 C HN 0.534 nan 8.230 nan 0.000 0.456 95 N N 1.264 119.873 118.700 -0.152 0.000 2.089 95 N HA -0.199 4.541 4.740 -0.001 0.000 0.198 95 N C 1.148 176.583 175.510 -0.125 0.000 1.017 95 N CA 2.135 55.095 53.050 -0.149 0.000 0.880 95 N CB -0.763 37.661 38.487 -0.105 0.000 1.042 95 N HN 0.644 nan 8.380 nan 0.000 0.446 96 D N -0.366 119.984 120.400 -0.084 0.000 2.092 96 D HA -0.110 4.530 4.640 -0.001 0.000 0.193 96 D C 1.928 178.157 176.300 -0.119 0.000 0.994 96 D CA 1.028 54.999 54.000 -0.048 0.000 0.828 96 D CB -0.174 40.649 40.800 0.038 0.000 0.963 96 D HN 0.097 nan 8.370 nan 0.000 0.450 97 V N -0.346 119.441 119.914 -0.211 0.000 2.302 97 V HA -0.109 4.011 4.120 -0.001 0.000 0.243 97 V C 2.325 178.191 176.094 -0.380 0.000 1.036 97 V CA 1.209 63.224 62.300 -0.475 0.000 1.020 97 V CB -0.561 30.753 31.823 -0.848 0.000 0.657 97 V HN 0.281 nan 8.190 nan 0.000 0.453 98 L N 1.008 122.014 121.223 -0.361 0.000 2.113 98 L HA -0.253 4.086 4.340 -0.001 0.000 0.221 98 L C 2.764 179.557 176.870 -0.128 0.000 1.084 98 L CA 2.815 57.539 54.840 -0.194 0.000 0.787 98 L CB -1.301 40.634 42.059 -0.208 0.000 0.893 98 L HN 0.682 nan 8.230 nan 0.000 0.440 99 S N -1.206 114.412 115.700 -0.135 0.000 2.404 99 S HA -0.220 4.250 4.470 -0.001 0.000 0.216 99 S C 2.031 176.590 174.600 -0.068 0.000 1.039 99 S CA 1.513 59.666 58.200 -0.078 0.000 1.062 99 S CB -0.701 62.461 63.200 -0.063 0.000 1.046 99 S HN 0.268 nan 8.310 nan 0.000 0.415 100 L N 1.115 122.277 121.223 -0.100 0.000 2.119 100 L HA -0.188 4.152 4.340 -0.001 0.000 0.226 100 L C 2.551 179.359 176.870 -0.104 0.000 1.093 100 L CA 1.692 56.467 54.840 -0.107 0.000 0.806 100 L CB -1.512 40.369 42.059 -0.296 0.000 0.902 100 L HN 0.389 nan 8.230 nan 0.000 0.444 101 L N -0.504 120.606 121.223 -0.189 0.000 1.944 101 L HA -0.238 4.102 4.340 -0.001 0.000 0.218 101 L C 2.584 179.385 176.870 -0.115 0.000 1.075 101 L CA 1.943 56.654 54.840 -0.214 0.000 0.767 101 L CB -0.984 40.973 42.059 -0.170 0.000 0.890 101 L HN 0.415 nan 8.230 nan 0.000 0.434 102 E N -0.944 119.220 120.200 -0.060 0.000 2.160 102 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 102 E C 0.813 177.395 176.600 -0.030 0.000 0.991 102 E CA 1.110 57.491 56.400 -0.032 0.000 0.810 102 E CB -0.080 29.615 29.700 -0.008 0.000 0.742 102 E HN 0.240 nan 8.360 nan 0.000 0.466 103 K N -0.977 119.419 120.400 -0.005 0.000 2.981 103 K HA 0.249 4.569 4.320 -0.001 0.000 0.213 103 K C -0.748 175.842 176.600 -0.017 0.000 1.154 103 K CA -0.077 56.189 56.287 -0.034 0.000 1.111 103 K CB 0.387 32.876 32.500 -0.019 0.000 0.975 103 K HN 0.026 nan 8.250 nan 0.000 0.462 104 F N -2.572 117.306 119.950 -0.119 0.000 1.660 104 F HA -0.046 4.481 4.527 -0.001 0.000 0.330 104 F C 0.496 176.197 175.800 -0.165 0.000 1.169 104 F CA -0.042 57.881 58.000 -0.127 0.000 1.240 104 F CB -0.071 38.841 39.000 -0.146 0.000 1.856 104 F HN -0.116 nan 8.300 nan 0.000 0.202 105 L N 1.875 123.081 121.223 -0.029 0.000 2.004 105 L HA 0.002 4.342 4.340 -0.001 0.000 0.205 105 L C 2.590 179.326 176.870 -0.223 0.000 1.089 105 L CA 2.320 56.961 54.840 -0.332 0.000 0.756 105 L CB -1.732 39.870 42.059 -0.762 0.000 0.900 105 L HN 0.331 nan 8.230 nan 0.000 0.440 106 I N -0.695 119.782 120.570 -0.154 0.000 2.145 106 I HA -0.140 4.030 4.170 -0.001 0.000 0.244 106 I C -0.853 175.300 176.117 0.060 0.000 1.075 106 I CA 0.910 62.241 61.300 0.051 0.000 1.332 106 I CB -2.385 35.638 38.000 0.039 0.000 1.033 106 I HN 0.228 nan 8.210 nan 0.000 0.410 107 P HA 0.175 nan 4.420 nan 0.000 0.238 107 P C -0.820 176.491 177.300 0.018 0.000 1.794 107 P CA 0.324 63.429 63.100 0.007 0.000 1.088 107 P CB -0.065 31.619 31.700 -0.027 0.000 1.923 108 N N 0.932 119.664 118.700 0.054 0.000 3.915 108 N HA 0.162 4.902 4.740 -0.001 0.000 0.107 108 N C -1.337 174.239 175.510 0.109 0.000 0.911 108 N CA -0.007 53.082 53.050 0.065 0.000 2.794 108 N CB 0.126 38.653 38.487 0.066 0.000 1.414 108 N HN 0.347 nan 8.380 nan 0.000 0.788 113 E N 0.892 121.086 120.200 -0.010 0.000 2.076 113 E HA -0.021 4.328 4.350 -0.001 0.000 0.190 113 E C 1.750 178.327 176.600 -0.038 0.000 0.979 113 E CA 1.592 57.981 56.400 -0.017 0.000 0.807 113 E CB -0.316 29.371 29.700 -0.021 0.000 0.761 113 E HN 0.375 nan 8.360 nan 0.000 0.454 114 S N 2.101 117.748 115.700 -0.089 0.000 2.381 114 S HA -0.270 4.199 4.470 -0.001 0.000 0.230 114 S C 1.777 176.137 174.600 -0.400 0.000 1.052 114 S CA 2.029 60.032 58.200 -0.328 0.000 1.068 114 S CB -0.402 62.580 63.200 -0.363 0.000 0.918 114 S HN 0.288 nan 8.310 nan 0.000 0.448 115 K N 0.487 120.807 120.400 -0.133 0.000 2.189 115 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 115 K C 1.960 178.574 176.600 0.024 0.000 1.046 115 K CA 1.681 57.967 56.287 -0.003 0.000 0.928 115 K CB -0.503 32.015 32.500 0.030 0.000 0.720 115 K HN 0.375 nan 8.250 nan 0.000 0.458 116 V N 0.105 120.034 119.914 0.025 0.000 2.599 116 V HA -0.134 3.986 4.120 -0.001 0.000 0.245 116 V C 1.879 178.058 176.094 0.143 0.000 1.046 116 V CA 0.845 63.191 62.300 0.077 0.000 1.065 116 V CB -0.708 31.158 31.823 0.072 0.000 0.703 116 V HN 0.174 nan 8.190 nan 0.000 0.464 117 F N 1.884 121.763 119.950 -0.118 0.000 2.011 117 F HA -0.226 4.300 4.527 -0.001 0.000 0.296 117 F C 2.439 178.254 175.800 0.025 0.000 1.144 117 F CA 1.666 59.596 58.000 -0.116 0.000 1.185 117 F CB -1.233 37.570 39.000 -0.328 0.000 0.961 117 F HN 0.200 nan 8.300 nan 0.000 0.485 118 Y N 0.384 120.628 120.300 -0.094 0.000 2.053 118 Y HA -0.219 4.331 4.550 -0.001 0.000 0.277 118 Y C 2.607 178.471 175.900 -0.061 0.000 1.159 118 Y CA 1.374 59.326 58.100 -0.246 0.000 1.125 118 Y CB -1.713 36.608 38.460 -0.230 0.000 0.969 118 Y HN 0.084 nan 8.280 nan 0.000 0.492 119 L N 0.444 121.757 121.223 0.149 0.000 2.197 119 L HA -0.239 4.101 4.340 -0.001 0.000 0.215 119 L C 2.453 179.364 176.870 0.068 0.000 1.095 119 L CA 1.783 56.663 54.840 0.067 0.000 0.764 119 L CB -0.735 41.357 42.059 0.055 0.000 0.897 119 L HN 0.234 nan 8.230 nan 0.000 0.436 120 K N -0.429 120.065 120.400 0.157 0.000 1.980 120 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 120 K C 2.227 178.928 176.600 0.169 0.000 1.043 120 K CA 1.676 58.102 56.287 0.232 0.000 0.938 120 K CB -0.303 32.343 32.500 0.243 0.000 0.724 120 K HN 0.212 nan 8.250 nan 0.000 0.438 121 M N 1.487 121.184 119.600 0.161 0.000 2.089 121 M HA -0.277 4.203 4.480 -0.001 0.000 0.257 121 M C 2.310 178.618 176.300 0.013 0.000 1.071 121 M CA 2.063 57.416 55.300 0.087 0.000 1.096 121 M CB -0.248 32.458 32.600 0.176 0.000 1.330 121 M HN 0.195 nan 8.290 nan 0.000 0.403 122 K N -0.530 119.881 120.400 0.019 0.000 2.009 122 K HA -0.166 4.154 4.320 -0.001 0.000 0.210 122 K C 1.855 178.336 176.600 -0.199 0.000 1.049 122 K CA 1.894 58.178 56.287 -0.005 0.000 0.929 122 K CB -0.648 31.821 32.500 -0.051 0.000 0.714 122 K HN 0.532 nan 8.250 nan 0.000 0.440 123 G N 0.744 109.236 108.800 -0.514 0.000 2.443 123 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.219 123 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.219 123 G C 1.061 175.195 174.900 -1.277 0.000 1.131 123 G CA 0.751 45.149 45.100 -1.170 0.000 0.775 123 G HN 0.343 nan 8.290 nan 0.000 0.547 124 D N 0.263 120.186 120.400 -0.794 0.000 2.077 124 D HA -0.124 4.516 4.640 -0.001 0.000 0.193 124 D C 2.161 177.791 176.300 -1.117 0.000 0.989 124 D CA 0.887 54.418 54.000 -0.781 0.000 0.831 124 D CB -0.376 40.034 40.800 -0.650 0.000 0.979 124 D HN 0.307 nan 8.370 nan 0.000 0.449 125 Y N -0.011 119.917 120.300 -0.621 0.000 2.139 125 Y HA -0.258 4.292 4.550 -0.001 0.000 0.282 125 Y C 2.433 178.238 175.900 -0.158 0.000 1.179 125 Y CA 1.155 59.056 58.100 -0.331 0.000 1.161 125 Y CB -0.830 37.585 38.460 -0.076 0.000 0.970 125 Y HN 0.169 nan 8.280 nan 0.000 0.511 126 Y N -0.746 119.440 120.300 -0.190 0.000 2.293 126 Y HA -0.152 4.398 4.550 -0.001 0.000 0.291 126 Y C 2.622 178.447 175.900 -0.126 0.000 1.137 126 Y CA 1.218 59.233 58.100 -0.142 0.000 1.202 126 Y CB -0.503 37.834 38.460 -0.204 0.000 0.990 126 Y HN 0.015 nan 8.280 nan 0.000 0.537 127 R N -0.645 119.806 120.500 -0.083 0.000 2.073 127 R HA -0.218 4.121 4.340 -0.001 0.000 0.234 127 R C 1.782 178.180 176.300 0.163 0.000 1.134 127 R CA 1.837 57.968 56.100 0.051 0.000 0.952 127 R CB -0.518 29.787 30.300 0.009 0.000 0.850 127 R HN 0.240 nan 8.270 nan 0.000 0.433 128 Y N 0.735 121.054 120.300 0.031 0.000 2.070 128 Y HA -0.222 4.328 4.550 -0.001 0.000 0.280 128 Y C 2.232 178.088 175.900 -0.073 0.000 1.148 128 Y CA 0.744 58.834 58.100 -0.018 0.000 1.125 128 Y CB -0.958 37.522 38.460 0.033 0.000 0.975 128 Y HN 0.065 nan 8.280 nan 0.000 0.492 129 L N -0.118 121.179 121.223 0.124 0.000 2.127 129 L HA -0.172 4.168 4.340 -0.001 0.000 0.211 129 L C 2.534 179.393 176.870 -0.018 0.000 1.089 129 L CA 1.687 56.524 54.840 -0.004 0.000 0.757 129 L CB -1.835 40.185 42.059 -0.065 0.000 0.899 129 L HN 0.220 nan 8.230 nan 0.000 0.434 130 A N -0.620 122.226 122.820 0.043 0.000 1.933 130 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 130 A C 2.213 179.793 177.584 -0.008 0.000 1.175 130 A CA 1.459 53.526 52.037 0.051 0.000 0.628 130 A CB -0.389 18.687 19.000 0.127 0.000 0.814 130 A HN 0.519 nan 8.150 nan 0.000 0.444 131 E N -0.163 120.010 120.200 -0.046 0.000 2.077 131 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 131 E C 1.929 178.343 176.600 -0.310 0.000 0.989 131 E CA 1.474 57.783 56.400 -0.151 0.000 0.800 131 E CB -0.325 29.246 29.700 -0.216 0.000 0.746 131 E HN 0.480 nan 8.360 nan 0.000 0.452 132 V N 1.607 121.293 119.914 -0.380 0.000 2.379 132 V HA -0.083 4.036 4.120 -0.001 0.000 0.245 132 V C 1.463 177.509 176.094 -0.081 0.000 1.044 132 V CA 0.818 62.881 62.300 -0.395 0.000 1.036 132 V CB -0.933 30.662 31.823 -0.379 0.000 0.664 132 V HN 0.241 nan 8.190 nan 0.000 0.453 133 A N -0.307 122.487 122.820 -0.043 0.000 2.532 133 A HA 0.451 4.770 4.320 -0.001 0.000 0.248 133 A C 1.181 178.794 177.584 0.047 0.000 1.118 133 A CA 1.086 53.130 52.037 0.011 0.000 0.805 133 A CB -0.067 18.939 19.000 0.010 0.000 1.068 133 A HN 0.695 nan 8.150 nan 0.000 0.518 134 A N -0.262 122.587 122.820 0.048 0.000 1.749 134 A HA 0.587 4.906 4.320 -0.001 0.000 0.187 134 A C 1.436 179.045 177.584 0.042 0.000 1.742 134 A CA 1.002 53.073 52.037 0.056 0.000 1.133 134 A CB -0.763 18.278 19.000 0.070 0.000 0.996 134 A HN 1.879 nan 8.150 nan 0.000 0.585 135 G N -0.560 108.262 108.800 0.036 0.000 2.529 135 G HA2 0.218 4.178 3.960 -0.001 0.000 0.277 135 G HA3 0.218 4.178 3.960 -0.001 0.000 0.277 135 G C 0.501 175.417 174.900 0.027 0.000 1.383 135 G CA 0.631 45.748 45.100 0.029 0.000 1.050 135 G HN 0.302 nan 8.290 nan 0.000 0.526 136 D N -0.479 119.934 120.400 0.023 0.000 2.239 136 D HA -0.153 4.487 4.640 -0.001 0.000 0.202 136 D C 1.802 178.116 176.300 0.024 0.000 0.993 136 D CA 1.454 55.467 54.000 0.022 0.000 0.874 136 D CB -0.150 40.661 40.800 0.019 0.000 0.922 136 D HN 0.371 nan 8.370 nan 0.000 0.464 137 D N 0.423 120.837 120.400 0.023 0.000 2.170 137 D HA -0.205 4.434 4.640 -0.001 0.000 0.193 137 D C 1.978 178.296 176.300 0.030 0.000 1.004 137 D CA 1.152 55.166 54.000 0.023 0.000 0.860 137 D CB -0.135 40.675 40.800 0.016 0.000 0.931 137 D HN 0.242 nan 8.370 nan 0.000 0.448 138 K N 0.605 121.024 120.400 0.031 0.000 2.015 138 K HA -0.299 4.021 4.320 -0.001 0.000 0.220 138 K C 2.001 178.628 176.600 0.045 0.000 1.055 138 K CA 1.772 58.081 56.287 0.037 0.000 0.951 138 K CB -0.089 32.430 32.500 0.032 0.000 0.725 138 K HN -0.020 nan 8.250 nan 0.000 0.449 139 K N -0.671 119.751 120.400 0.038 0.000 2.059 139 K HA -0.185 4.134 4.320 -0.001 0.000 0.212 139 K C 2.065 178.692 176.600 0.046 0.000 1.050 139 K CA 1.873 58.182 56.287 0.038 0.000 0.927 139 K CB -0.401 32.116 32.500 0.029 0.000 0.714 139 K HN 0.415 nan 8.250 nan 0.000 0.447 140 G N 0.826 109.654 108.800 0.047 0.000 2.422 140 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.218 140 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.218 140 G C 1.461 176.413 174.900 0.086 0.000 1.140 140 G CA 0.706 45.838 45.100 0.054 0.000 0.775 140 G HN 0.268 nan 8.290 nan 0.000 0.545 141 I N 0.015 120.650 120.570 0.108 0.000 2.353 141 I HA -0.073 4.096 4.170 -0.001 0.000 0.248 141 I C 2.638 178.859 176.117 0.173 0.000 1.119 141 I CA 0.193 61.611 61.300 0.196 0.000 1.417 141 I CB -0.346 37.734 38.000 0.134 0.000 1.078 141 I HN 0.077 nan 8.210 nan 0.000 0.421 142 V N 1.320 121.307 119.914 0.120 0.000 2.237 142 V HA -0.358 3.762 4.120 -0.001 0.000 0.245 142 V C 2.107 178.268 176.094 0.112 0.000 1.046 142 V CA 2.715 65.105 62.300 0.149 0.000 1.007 142 V CB -0.308 31.579 31.823 0.107 0.000 0.638 142 V HN 0.422 nan 8.190 nan 0.000 0.445 143 D N -1.281 119.155 120.400 0.061 0.000 2.123 143 D HA -0.214 4.426 4.640 -0.001 0.000 0.196 143 D C 2.280 178.530 176.300 -0.083 0.000 0.992 143 D CA 1.217 55.227 54.000 0.017 0.000 0.833 143 D CB -0.092 40.719 40.800 0.018 0.000 0.954 143 D HN 0.355 nan 8.370 nan 0.000 0.455 144 Q N -0.145 119.588 119.800 -0.112 0.000 2.135 144 Q HA -0.137 4.203 4.340 -0.001 0.000 0.204 144 Q C 2.173 177.788 176.000 -0.642 0.000 0.981 144 Q CA 0.998 56.619 55.803 -0.303 0.000 0.856 144 Q CB -0.498 28.150 28.738 -0.150 0.000 0.902 144 Q HN 0.234 nan 8.270 nan 0.000 0.425 145 S N -0.027 115.328 115.700 -0.575 0.000 2.345 145 S HA -0.176 4.293 4.470 -0.001 0.000 0.219 145 S C 1.854 175.968 174.600 -0.809 0.000 1.031 145 S CA 1.470 59.186 58.200 -0.808 0.000 0.984 145 S CB -0.103 62.712 63.200 -0.641 0.000 0.874 145 S HN 0.431 nan 8.310 nan 0.000 0.451 146 Q N 0.509 119.982 119.800 -0.544 0.000 1.978 146 Q HA -0.296 4.043 4.340 -0.001 0.000 0.211 146 Q C 2.234 178.055 176.000 -0.299 0.000 1.013 146 Q CA 2.479 58.057 55.803 -0.375 0.000 0.869 146 Q CB -0.470 28.281 28.738 0.022 0.000 0.953 146 Q HN 0.686 nan 8.270 nan 0.000 0.415 147 Q N -0.408 119.278 119.800 -0.190 0.000 2.197 147 Q HA -0.251 4.089 4.340 -0.001 0.000 0.211 147 Q C 1.991 177.875 176.000 -0.193 0.000 0.993 147 Q CA 1.624 57.347 55.803 -0.134 0.000 0.883 147 Q CB -0.332 28.332 28.738 -0.123 0.000 0.916 147 Q HN 0.536 nan 8.270 nan 0.000 0.418 148 A N -0.184 122.432 122.820 -0.339 0.000 1.929 148 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 148 A C 1.608 179.024 177.584 -0.280 0.000 1.176 148 A CA 0.965 52.796 52.037 -0.345 0.000 0.628 148 A CB -0.417 18.263 19.000 -0.533 0.000 0.816 148 A HN 0.299 nan 8.150 nan 0.000 0.444 149 Y N -0.498 119.451 120.300 -0.584 0.000 2.153 149 Y HA -0.101 4.449 4.550 -0.001 0.000 0.289 149 Y C 2.642 178.172 175.900 -0.616 0.000 1.119 149 Y CA 1.125 58.734 58.100 -0.819 0.000 1.116 149 Y CB -1.182 36.319 38.460 -1.598 0.000 1.004 149 Y HN 0.453 nan 8.280 nan 0.000 0.501 150 Q N 0.260 119.850 119.800 -0.350 0.000 2.173 150 Q HA -0.285 4.054 4.340 -0.001 0.000 0.208 150 Q C 2.151 178.309 176.000 0.265 0.000 0.989 150 Q CA 2.230 58.221 55.803 0.314 0.000 0.872 150 Q CB -0.154 28.779 28.738 0.326 0.000 0.909 150 Q HN 0.528 nan 8.270 nan 0.000 0.420 151 E N -1.219 119.031 120.200 0.083 0.000 2.106 151 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 151 E C 1.694 178.351 176.600 0.095 0.000 0.984 151 E CA 0.882 57.322 56.400 0.065 0.000 0.806 151 E CB -0.067 29.633 29.700 0.001 0.000 0.750 151 E HN 0.486 nan 8.360 nan 0.000 0.458 152 A N 0.583 123.467 122.820 0.108 0.000 1.929 152 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 152 A C 1.896 179.625 177.584 0.240 0.000 1.176 152 A CA 0.752 52.873 52.037 0.139 0.000 0.628 152 A CB -0.665 18.408 19.000 0.122 0.000 0.816 152 A HN 0.449 nan 8.150 nan 0.000 0.444 153 F N 1.527 121.582 119.950 0.173 0.000 2.091 153 F HA -0.200 4.327 4.527 -0.001 0.000 0.299 153 F C 1.989 177.864 175.800 0.125 0.000 1.103 153 F CA 2.244 60.379 58.000 0.225 0.000 1.228 153 F CB -0.750 38.503 39.000 0.421 0.000 0.984 153 F HN 0.408 nan 8.300 nan 0.000 0.477 154 E N 0.136 120.347 120.200 0.018 0.000 2.107 154 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 154 E C 2.325 178.885 176.600 -0.067 0.000 0.982 154 E CA 1.430 57.730 56.400 -0.167 0.000 0.809 154 E CB -0.221 29.416 29.700 -0.104 0.000 0.756 154 E HN 0.460 nan 8.360 nan 0.000 0.459 155 I N 1.371 121.947 120.570 0.010 0.000 2.614 155 I HA -0.206 3.963 4.170 -0.001 0.000 0.258 155 I C 2.355 178.481 176.117 0.015 0.000 1.189 155 I CA 0.792 62.099 61.300 0.012 0.000 1.462 155 I CB -0.251 37.767 38.000 0.031 0.000 1.092 155 I HN 0.111 nan 8.210 nan 0.000 0.442 156 S N 0.499 116.221 115.700 0.037 0.000 2.387 156 S HA -0.140 4.330 4.470 -0.001 0.000 0.226 156 S C 1.277 175.882 174.600 0.008 0.000 1.026 156 S CA 0.326 58.551 58.200 0.041 0.000 0.972 156 S CB -0.209 63.047 63.200 0.093 0.000 0.814 156 S HN 0.395 nan 8.310 nan 0.000 0.477 167 R N 1.611 122.115 120.500 0.006 0.000 2.117 167 R HA -0.184 4.155 4.340 -0.001 0.000 0.243 167 R C 1.968 178.303 176.300 0.057 0.000 1.143 167 R CA 2.171 58.300 56.100 0.048 0.000 0.968 167 R CB -0.335 29.994 30.300 0.048 0.000 0.863 167 R HN 0.512 nan 8.270 nan 0.000 0.444 168 L N 0.882 122.126 121.223 0.035 0.000 1.944 168 L HA -0.112 4.228 4.340 -0.001 0.000 0.218 168 L C 2.576 179.472 176.870 0.043 0.000 1.075 168 L CA 2.452 57.317 54.840 0.041 0.000 0.767 168 L CB -1.712 40.362 42.059 0.025 0.000 0.890 168 L HN 0.470 nan 8.230 nan 0.000 0.434 169 G N -0.421 108.394 108.800 0.024 0.000 2.505 169 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.220 169 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.220 169 G C 1.606 176.531 174.900 0.041 0.000 1.145 169 G CA 1.178 46.294 45.100 0.027 0.000 0.761 169 G HN 0.407 nan 8.290 nan 0.000 0.571 170 L N 1.825 123.075 121.223 0.045 0.000 1.956 170 L HA -0.014 4.326 4.340 -0.001 0.000 0.216 170 L C 3.018 179.910 176.870 0.037 0.000 1.073 170 L CA 2.652 57.520 54.840 0.047 0.000 0.762 170 L CB -1.447 40.665 42.059 0.087 0.000 0.889 170 L HN 0.307 nan 8.230 nan 0.000 0.433 171 A N -0.331 122.529 122.820 0.066 0.000 1.954 171 A HA -0.300 4.019 4.320 -0.001 0.000 0.222 171 A C 2.312 179.904 177.584 0.013 0.000 1.199 171 A CA 2.595 54.650 52.037 0.030 0.000 0.657 171 A CB -1.326 17.707 19.000 0.054 0.000 0.823 171 A HN 0.683 nan 8.150 nan 0.000 0.463 172 L N 0.421 121.674 121.223 0.049 0.000 1.955 172 L HA -0.198 4.141 4.340 -0.001 0.000 0.213 172 L C 1.901 178.834 176.870 0.105 0.000 1.072 172 L CA 2.723 57.612 54.840 0.081 0.000 0.755 172 L CB -1.115 40.991 42.059 0.077 0.000 0.888 172 L HN 0.386 nan 8.230 nan 0.000 0.432 173 N N -0.600 118.136 118.700 0.062 0.000 2.104 173 N HA -0.239 4.500 4.740 -0.001 0.000 0.190 173 N C 1.860 177.343 175.510 -0.044 0.000 1.024 173 N CA 1.689 54.766 53.050 0.046 0.000 0.853 173 N CB -0.710 37.789 38.487 0.020 0.000 1.008 173 N HN 0.414 nan 8.380 nan 0.000 0.424 174 F N 2.004 121.675 119.950 -0.464 0.000 2.102 174 F HA -0.139 4.387 4.527 -0.001 0.000 0.298 174 F C 2.681 178.553 175.800 0.121 0.000 1.105 174 F CA 1.100 58.803 58.000 -0.496 0.000 1.239 174 F CB -1.119 37.609 39.000 -0.452 0.000 0.991 174 F HN 0.014 nan 8.300 nan 0.000 0.474 175 S N -0.193 115.613 115.700 0.176 0.000 2.369 175 S HA -0.228 4.242 4.470 -0.001 0.000 0.225 175 S C 2.333 177.076 174.600 0.238 0.000 1.043 175 S CA 2.301 60.529 58.200 0.045 0.000 1.074 175 S CB -1.313 61.910 63.200 0.038 0.000 0.962 175 S HN 0.323 nan 8.310 nan 0.000 0.433 176 V N 0.983 121.131 119.914 0.390 0.000 2.343 176 V HA -0.063 4.057 4.120 -0.001 0.000 0.247 176 V C 2.029 178.402 176.094 0.466 0.000 1.051 176 V CA 2.424 65.035 62.300 0.520 0.000 1.036 176 V CB -1.104 31.001 31.823 0.471 0.000 0.654 176 V HN 0.691 nan 8.190 nan 0.000 0.451 177 F N 0.527 120.688 119.950 0.351 0.000 2.214 177 F HA -0.268 4.258 4.527 -0.001 0.000 0.302 177 F C 1.836 177.774 175.800 0.230 0.000 1.063 177 F CA 2.173 60.364 58.000 0.319 0.000 1.319 177 F CB -0.559 38.683 39.000 0.402 0.000 1.046 177 F HN 0.379 nan 8.300 nan 0.000 0.505 178 Y N -1.460 118.774 120.300 -0.109 0.000 2.263 178 Y HA -0.140 4.410 4.550 -0.001 0.000 0.292 178 Y C 1.491 177.308 175.900 -0.138 0.000 1.130 178 Y CA 1.254 59.209 58.100 -0.241 0.000 1.179 178 Y CB -1.125 37.228 38.460 -0.178 0.000 0.998 178 Y HN 0.095 nan 8.280 nan 0.000 0.532 189 C N 1.116 120.018 119.300 -0.663 0.000 2.375 189 C HA -0.078 4.381 4.460 -0.001 0.000 0.274 189 C C 2.818 177.638 174.990 -0.283 0.000 1.190 189 C CA 1.757 60.520 59.018 -0.424 0.000 1.775 189 C CB -1.767 25.777 27.740 -0.326 0.000 2.067 189 C HN 0.838 nan 8.230 nan 0.000 0.463 190 S N 0.787 116.308 115.700 -0.299 0.000 2.380 190 S HA -0.182 4.287 4.470 -0.001 0.000 0.229 190 S C 1.873 176.327 174.600 -0.242 0.000 1.050 190 S CA 1.934 59.999 58.200 -0.225 0.000 1.100 190 S CB -0.430 62.630 63.200 -0.234 0.000 0.984 190 S HN 0.573 nan 8.310 nan 0.000 0.434 191 L N 1.129 122.104 121.223 -0.413 0.000 2.131 191 L HA -0.055 4.285 4.340 -0.001 0.000 0.210 191 L C 2.794 179.474 176.870 -0.317 0.000 1.092 191 L CA 1.812 56.365 54.840 -0.478 0.000 0.759 191 L CB -2.032 39.495 42.059 -0.888 0.000 0.903 191 L HN 0.501 nan 8.230 nan 0.000 0.435 192 A N 0.115 122.786 122.820 -0.248 0.000 1.828 192 A HA -0.263 4.057 4.320 -0.001 0.000 0.215 192 A C 2.423 180.060 177.584 0.089 0.000 1.203 192 A CA 1.871 53.865 52.037 -0.072 0.000 0.614 192 A CB -0.602 18.383 19.000 -0.024 0.000 0.844 192 A HN 0.313 nan 8.150 nan 0.000 0.445 193 K N -0.920 119.545 120.400 0.108 0.000 2.089 193 K HA -0.192 4.127 4.320 -0.001 0.000 0.210 193 K C 2.045 178.855 176.600 0.351 0.000 1.048 193 K CA 2.135 58.650 56.287 0.379 0.000 0.926 193 K CB -0.471 32.151 32.500 0.204 0.000 0.714 193 K HN 0.540 nan 8.250 nan 0.000 0.448 194 T N 0.678 115.299 114.554 0.112 0.000 2.545 194 T HA -0.188 4.162 4.350 -0.001 0.000 0.261 194 T C 1.910 176.634 174.700 0.040 0.000 1.097 194 T CA 1.749 63.877 62.100 0.047 0.000 1.189 194 T CB -0.589 68.293 68.868 0.022 0.000 0.863 194 T HN 0.442 nan 8.240 nan 0.000 0.405 195 A N 0.805 123.665 122.820 0.066 0.000 2.178 195 A HA 0.035 4.355 4.320 -0.001 0.000 0.218 195 A C 1.926 179.556 177.584 0.075 0.000 1.157 195 A CA 1.287 53.375 52.037 0.084 0.000 0.689 195 A CB -0.907 18.146 19.000 0.089 0.000 0.787 195 A HN 0.602 nan 8.150 nan 0.000 0.465 196 F N 0.655 120.605 119.950 -0.001 0.000 2.164 196 F HA 0.044 4.570 4.527 -0.001 0.000 0.287 196 F C 1.595 177.397 175.800 0.004 0.000 1.086 196 F CA 1.351 59.352 58.000 0.002 0.000 1.249 196 F CB -0.689 38.310 39.000 -0.001 0.000 1.059 196 F HN 0.203 nan 8.300 nan 0.000 0.490 197 D N 0.410 120.016 120.400 -1.323 0.000 2.106 197 D HA -0.227 4.412 4.640 -0.001 0.000 0.191 197 D C 1.964 177.910 176.300 -0.590 0.000 0.997 197 D CA 2.154 55.392 54.000 -1.269 0.000 0.834 197 D CB -0.237 40.244 40.800 -0.532 0.000 0.956 197 D HN 0.613 nan 8.370 nan 0.000 0.448 198 E N 0.143 120.148 120.200 -0.325 0.000 2.058 198 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 198 E C 2.235 178.735 176.600 -0.167 0.000 0.997 198 E CA 1.151 57.443 56.400 -0.180 0.000 0.801 198 E CB -0.315 29.329 29.700 -0.094 0.000 0.746 198 E HN 0.337 nan 8.360 nan 0.000 0.450 199 A N 1.728 124.450 122.820 -0.163 0.000 2.009 199 A HA -0.198 4.122 4.320 -0.001 0.000 0.222 199 A C 1.498 179.017 177.584 -0.109 0.000 1.175 199 A CA 1.011 52.988 52.037 -0.100 0.000 0.651 199 A CB -1.033 17.935 19.000 -0.053 0.000 0.815 199 A HN 0.211 nan 8.150 nan 0.000 0.459 200 I N 0.237 120.693 120.570 -0.189 0.000 2.577 200 I HA 0.347 4.517 4.170 -0.001 0.000 0.299 200 I C 0.467 176.525 176.117 -0.099 0.000 1.157 200 I CA 0.497 61.714 61.300 -0.139 0.000 1.418 200 I CB -0.865 37.015 38.000 -0.200 0.000 1.467 200 I HN 0.421 nan 8.210 nan 0.000 0.624 213 D N 1.850 122.249 120.400 -0.002 0.000 2.106 213 D HA -0.150 4.490 4.640 -0.001 0.000 0.191 213 D C 2.138 178.437 176.300 -0.002 0.000 0.997 213 D CA 2.668 56.665 54.000 -0.005 0.000 0.834 213 D CB -0.524 40.269 40.800 -0.012 0.000 0.956 213 D HN 0.506 nan 8.370 nan 0.000 0.448 214 S N 0.128 115.827 115.700 -0.000 0.000 2.356 214 S HA -0.213 4.257 4.470 -0.001 0.000 0.223 214 S C 2.122 176.733 174.600 0.018 0.000 1.032 214 S CA 1.682 59.886 58.200 0.006 0.000 1.005 214 S CB -1.179 62.024 63.200 0.006 0.000 0.867 214 S HN 0.392 nan 8.310 nan 0.000 0.449 215 T N 4.427 118.991 114.554 0.017 0.000 2.564 215 T HA -0.216 4.133 4.350 -0.001 0.000 0.264 215 T C 1.758 176.472 174.700 0.023 0.000 1.100 215 T CA 1.933 64.046 62.100 0.022 0.000 1.171 215 T CB -1.172 67.705 68.868 0.015 0.000 0.863 215 T HN 0.314 nan 8.240 nan 0.000 0.430 216 L N 0.684 121.916 121.223 0.014 0.000 1.965 216 L HA -0.210 4.130 4.340 -0.001 0.000 0.226 216 L C 2.648 179.527 176.870 0.014 0.000 1.083 216 L CA 1.917 56.763 54.840 0.010 0.000 0.790 216 L CB -1.183 40.880 42.059 0.006 0.000 0.898 216 L HN 0.269 nan 8.230 nan 0.000 0.439 217 I N -0.474 120.107 120.570 0.018 0.000 2.113 217 I HA -0.396 3.774 4.170 -0.001 0.000 0.242 217 I C 2.798 178.936 176.117 0.036 0.000 1.057 217 I CA 1.961 63.276 61.300 0.025 0.000 1.314 217 I CB -0.510 37.506 38.000 0.027 0.000 1.022 217 I HN 0.331 nan 8.210 nan 0.000 0.408 218 M N -0.215 119.416 119.600 0.052 0.000 2.073 218 M HA -0.267 4.212 4.480 -0.001 0.000 0.258 218 M C 2.451 178.780 176.300 0.048 0.000 1.070 218 M CA 1.747 57.098 55.300 0.084 0.000 1.103 218 M CB -0.812 31.855 32.600 0.111 0.000 1.321 218 M HN 0.288 nan 8.290 nan 0.000 0.405 219 Q N 1.031 120.848 119.800 0.028 0.000 2.118 219 Q HA -0.220 4.120 4.340 -0.001 0.000 0.211 219 Q C 2.033 178.016 176.000 -0.029 0.000 0.998 219 Q CA 2.106 57.908 55.803 -0.001 0.000 0.872 219 Q CB -0.504 28.233 28.738 -0.002 0.000 0.925 219 Q HN 0.462 nan 8.270 nan 0.000 0.414 220 L N 0.458 121.670 121.223 -0.018 0.000 2.012 220 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 220 L C 2.483 179.323 176.870 -0.051 0.000 1.073 220 L CA 1.519 56.338 54.840 -0.034 0.000 0.748 220 L CB -1.174 40.878 42.059 -0.012 0.000 0.891 220 L HN 0.262 nan 8.230 nan 0.000 0.431 221 L N -1.975 119.236 121.223 -0.019 0.000 2.083 221 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 221 L C 2.730 179.529 176.870 -0.119 0.000 1.083 221 L CA 1.336 56.164 54.840 -0.019 0.000 0.752 221 L CB -1.028 41.058 42.059 0.045 0.000 0.899 221 L HN 0.246 nan 8.230 nan 0.000 0.433 222 R N 0.961 121.352 120.500 -0.182 0.000 2.082 222 R HA -0.246 4.094 4.340 -0.001 0.000 0.234 222 R C 2.090 178.273 176.300 -0.194 0.000 1.136 222 R CA 2.342 58.272 56.100 -0.283 0.000 0.935 222 R CB -0.611 29.556 30.300 -0.220 0.000 0.842 222 R HN 0.358 nan 8.270 nan 0.000 0.430 223 D N 0.446 120.757 120.400 -0.149 0.000 2.203 223 D HA -0.195 4.445 4.640 -0.001 0.000 0.199 223 D C 1.573 177.740 176.300 -0.221 0.000 0.997 223 D CA 0.976 54.886 54.000 -0.150 0.000 0.863 223 D CB -0.342 40.388 40.800 -0.117 0.000 0.928 223 D HN 0.285 nan 8.370 nan 0.000 0.458 224 N N -0.150 118.401 118.700 -0.249 0.000 2.142 224 N HA -0.106 4.634 4.740 -0.001 0.000 0.186 224 N C 1.828 177.065 175.510 -0.456 0.000 1.023 224 N CA 0.430 53.183 53.050 -0.494 0.000 0.852 224 N CB -0.061 38.230 38.487 -0.325 0.000 0.998 224 N HN 0.218 nan 8.380 nan 0.000 0.424 225 L N 1.030 122.195 121.223 -0.096 0.000 2.156 225 L HA -0.040 4.300 4.340 -0.001 0.000 0.208 225 L C 2.204 179.039 176.870 -0.058 0.000 1.095 225 L CA 1.149 56.021 54.840 0.054 0.000 0.770 225 L CB -1.703 40.339 42.059 -0.027 0.000 0.914 225 L HN 0.112 nan 8.230 nan 0.000 0.439 226 T N 0.706 115.181 114.554 -0.132 0.000 2.699 226 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 226 T C 2.066 176.686 174.700 -0.133 0.000 1.036 226 T CA 1.278 63.306 62.100 -0.119 0.000 1.147 226 T CB -0.122 68.670 68.868 -0.127 0.000 0.862 226 T HN 0.194 nan 8.240 nan 0.000 0.446 227 L N -1.185 119.896 121.223 -0.236 0.000 1.982 227 L HA 0.084 4.423 4.340 -0.001 0.000 0.206 227 L C 1.723 178.482 176.870 -0.185 0.000 1.078 227 L CA 0.726 55.390 54.840 -0.294 0.000 0.749 227 L CB -0.569 41.164 42.059 -0.543 0.000 0.894 227 L HN 0.319 nan 8.230 nan 0.000 0.436 228 W N 0.000 121.241 121.300 -0.099 0.000 2.388 228 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 228 W CA 0.000 57.255 57.345 -0.150 0.000 1.226 228 W CB 0.000 29.319 29.460 -0.235 0.000 1.126 228 W HN 0.000 nan 8.180 nan 0.000 0.535