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_A 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 3.010 123.415 120.400 0.009 0.000 3.508 2 D HA -0.174 4.466 4.640 -0.001 0.000 0.232 2 D C 0.785 177.090 176.300 0.009 0.000 1.131 2 D CA 1.254 55.259 54.000 0.009 0.000 1.040 2 D CB 0.052 40.858 40.800 0.009 0.000 0.879 2 D HN 0.507 nan 8.370 nan 0.000 0.407 3 K N 2.032 122.437 120.400 0.009 0.000 2.020 3 K HA -0.227 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 1.364 57.655 56.287 0.007 0.000 0.929 3 K CB -0.099 32.407 32.500 0.008 0.000 0.714 3 K HN 0.345 nan 8.250 nan 0.000 0.443 4 N N 1.529 120.237 118.700 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 53.474 53.050 0.015 0.000 1.187 4 N CB 0.685 39.182 38.487 0.016 0.000 1.458 4 N HN 0.439 nan 8.380 nan 0.000 0.535 5 E N -0.387 119.822 120.200 0.014 0.000 1.374 5 E HA -0.038 4.312 4.350 -0.001 0.000 0.215 5 E C 0.379 176.987 176.600 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 1.676 122.906 121.223 0.012 0.000 2.395 6 L HA 0.081 4.421 4.340 -0.001 0.000 0.218 6 L C 2.214 179.095 176.870 0.018 0.000 1.130 6 L CA 0.436 55.284 54.840 0.012 0.000 0.826 6 L CB -0.029 42.034 42.059 0.006 0.000 0.941 6 L HN 0.031 nan 8.230 nan 0.000 0.451 7 V N -0.824 119.101 119.914 0.019 0.000 2.300 7 V HA -0.190 3.929 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 63.442 62.300 0.026 0.000 1.021 7 V CB -0.424 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 57.411 55.803 0.026 0.000 0.878 8 Q CB -0.358 28.392 28.738 0.020 0.000 0.909 8 Q HN 0.383 nan 8.270 nan 0.000 0.424 9 K N -0.452 119.962 120.400 0.025 0.000 1.991 9 K HA 0.046 4.365 4.320 -0.001 0.000 0.207 9 K C 1.920 178.541 176.600 0.035 0.000 1.045 9 K CA 1.121 57.422 56.287 0.024 0.000 0.937 9 K CB -0.379 32.132 32.500 0.019 0.000 0.720 9 K HN 0.196 nan 8.250 nan 0.000 0.438 10 A N 1.678 124.523 122.820 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 2.039 54.111 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 -1.289 119.148 120.400 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 1.250 57.575 56.287 0.064 0.000 0.937 11 K CB -0.369 32.160 32.500 0.049 0.000 0.720 11 K HN 0.345 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 1.667 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 -1.110 121.733 122.820 0.038 0.000 1.930 13 A HA -0.175 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 1.269 53.319 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 0.063 120.336 120.200 0.121 0.000 2.107 14 E HA -0.186 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 0.837 57.384 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 -0.548 119.296 119.800 0.075 0.000 2.591 15 Q HA -0.035 4.305 4.340 -0.001 0.000 0.219 15 Q C 0.431 176.438 176.000 0.011 0.000 0.981 15 Q CA 0.623 56.453 55.803 0.045 0.000 0.945 15 Q CB 0.262 29.021 28.738 0.035 0.000 0.985 15 Q HN 0.280 nan 8.270 nan 0.000 0.542 16 A N 0.312 123.118 122.820 -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 0.914 120.966 120.200 -0.245 0.000 3.649 17 E HA -0.274 4.075 4.350 -0.001 0.000 0.305 17 E C -0.495 175.516 176.600 -0.982 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 1.052 121.236 120.500 -0.527 0.000 2.387 18 R HA 0.092 4.432 4.340 -0.001 0.000 0.321 18 R C 0.402 176.520 176.300 -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 29.934 30.300 -0.157 0.000 1.028 18 R HN 0.152 nan 8.270 nan 0.000 0.482 19 Y N 0.967 121.255 120.300 -0.019 0.000 2.457 19 Y HA -0.068 4.482 4.550 -0.001 0.000 0.292 19 Y C 1.643 177.502 175.900 -0.068 0.000 1.125 19 Y CA 0.316 58.397 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 4.520 4.640 -0.001 0.000 0.202 20 D C 1.247 177.536 176.300 -0.019 0.000 0.970 20 D CA 1.230 55.217 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 0.455 120.851 120.400 -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 0.499 54.499 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 0.410 120.047 119.600 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 -0.203 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 0.347 123.190 122.820 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 -1.301 121.532 122.820 0.022 0.000 1.855 24 A HA -0.138 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 1.500 53.563 52.037 0.043 0.000 0.613 24 A CB -1.353 17.652 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 1.461 60.502 59.018 0.037 0.000 1.785 25 C CB -1.132 26.634 27.740 0.042 0.000 1.963 25 C HN 0.550 nan 8.230 nan 0.000 0.507 26 M N 0.217 119.858 119.600 0.069 0.000 2.216 26 M HA -0.030 4.449 4.480 -0.001 0.000 0.264 26 M C 2.178 178.472 176.300 -0.011 0.000 1.080 26 M CA 1.225 56.553 55.300 0.048 0.000 1.153 26 M CB -1.488 31.174 32.600 0.102 0.000 1.356 26 M HN 0.395 nan 8.290 nan 0.000 0.432 27 K N 0.051 120.473 120.400 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 2.176 58.433 56.287 -0.050 0.000 0.927 27 K CB -0.226 32.297 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 1.901 176.442 174.600 -0.098 0.000 1.037 28 S CA 1.597 59.758 58.200 -0.065 0.000 1.024 28 S CB -0.201 62.983 63.200 -0.026 0.000 0.861 28 S HN 0.257 nan 8.310 nan 0.000 0.456 29 V N 0.851 120.710 119.914 -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 2.152 64.395 62.300 -0.094 0.000 1.016 29 V CB -1.411 30.384 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 63.668 62.100 -0.431 0.000 1.147 30 T CB -0.477 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 0.846 120.561 120.200 -0.809 0.000 2.594 31 E HA 0.257 4.606 4.350 -0.001 0.000 0.300 31 E C 0.535 176.991 176.600 -0.240 0.000 1.568 31 E CA -0.404 55.431 56.400 -0.942 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 0.842 29.571 28.738 -0.015 0.000 2.225 32 Q HN 0.324 nan 8.270 nan 0.000 0.392 33 G N 0.494 109.366 108.800 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 -0.057 174.917 174.900 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 2.506 125.443 122.820 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 -0.343 18.782 19.000 0.208 0.000 1.141 34 A HN 1.348 nan 8.150 nan 0.000 0.541 35 E N -3.269 116.983 120.200 0.086 0.000 4.675 35 E HA -0.092 4.258 4.350 -0.001 0.000 0.163 35 E C -1.597 175.055 176.600 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 2.936 124.225 121.223 0.110 0.000 2.282 36 L HA 0.405 4.745 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 1.362 43.477 42.059 0.093 0.000 1.209 36 L HN 0.522 nan 8.230 nan 0.000 0.423 37 S N 3.131 118.879 115.700 0.080 0.000 2.642 37 S HA -0.112 4.358 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 -0.141 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 2.314 38 N HA -0.170 4.570 4.740 -0.001 0.000 0.191 38 N C 1.598 177.166 175.510 0.096 0.000 1.007 38 N CA 1.682 54.790 53.050 0.096 0.000 0.883 38 N CB -0.292 38.231 38.487 0.060 0.000 0.969 38 N HN 0.915 nan 8.380 nan 0.000 0.441 39 E N 0.762 121.008 120.200 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 0.859 57.302 56.400 0.071 0.000 0.802 39 E CB 0.010 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 1.238 57.688 56.400 0.083 0.000 0.805 40 E CB -0.316 29.422 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 1.878 178.373 176.300 0.325 0.000 1.145 41 R CA 1.700 57.957 56.100 0.261 0.000 0.984 41 R CB -0.160 30.333 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 1.556 177.167 175.510 0.169 0.000 1.036 42 N CA 0.668 53.836 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 0.015 nan 8.380 nan 0.000 0.432 43 L N 1.697 122.996 121.223 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 1.322 56.228 54.840 0.110 0.000 0.773 43 L CB -1.320 40.796 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 1.969 56.905 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 -1.401 114.445 115.700 0.243 0.000 2.370 45 S HA -0.223 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 1.497 59.889 58.200 0.319 0.000 1.011 45 S CB -1.038 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 1.968 121.983 119.914 0.170 0.000 2.273 46 V HA 0.016 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 1.570 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 -0.781 122.047 122.820 0.014 0.000 1.881 47 A HA -0.341 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 2.796 54.824 52.037 -0.016 0.000 0.648 47 A CB -1.365 17.702 19.000 0.113 0.000 0.832 47 A HN 0.700 nan 8.150 nan 0.000 0.455 48 Y N 0.832 121.167 120.300 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 -0.405 120.161 120.400 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 1.682 58.085 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 1.975 177.487 175.510 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 -0.271 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 3.850 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 2.272 64.562 62.300 -0.017 0.000 1.029 51 V CB -1.023 30.710 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 2.200 178.283 176.094 -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 1.134 46.193 45.100 -0.069 0.000 0.794 53 G HN 0.783 nan 8.290 nan 0.000 0.542 54 A N 1.088 123.910 122.820 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 -1.096 119.413 120.500 0.014 0.000 2.096 55 R HA -0.003 4.336 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 1.557 57.675 56.100 0.029 0.000 0.968 55 R CB -0.522 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 -0.311 120.184 120.500 -0.007 0.000 2.081 56 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 56 R C 2.306 178.638 176.300 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 0.019 115.731 115.700 0.021 0.000 2.351 57 S HA -0.164 4.306 4.470 -0.001 0.000 0.220 57 S C 1.934 176.563 174.600 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 0.131 115.850 115.700 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 0.001 0.000 1.035 58 S CA 1.411 59.602 58.200 -0.015 0.000 1.018 58 S CB -0.903 62.268 63.200 -0.048 0.000 0.876 58 S HN 0.783 nan 8.310 nan 0.000 0.448 59 W N 2.858 124.095 121.300 -0.105 0.000 2.321 59 W HA -0.185 4.474 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 1.557 58.846 57.345 -0.093 0.000 1.257 59 W CB -0.198 29.225 29.460 -0.063 0.000 1.145 59 W HN 0.154 nan 8.180 nan 0.000 0.509 60 R N -0.321 120.342 120.500 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 2.452 58.650 56.100 0.164 0.000 0.926 60 R CB -1.579 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 0.487 120.372 119.914 -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 64.669 62.300 -0.079 0.000 1.015 61 V CB -0.643 31.143 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 -0.558 31.078 31.823 -0.312 0.000 0.670 62 V HN 0.767 nan 8.190 nan 0.000 0.461 63 S N 0.984 116.409 115.700 -0.460 0.000 2.383 63 S HA -0.204 4.265 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 1.880 59.773 58.200 -0.511 0.000 1.002 63 S CB -0.482 62.229 63.200 -0.814 0.000 0.829 63 S HN 0.971 nan 8.310 nan 0.000 0.467 64 S N 2.362 117.952 115.700 -0.184 0.000 2.325 64 S HA 0.006 4.476 4.470 -0.001 0.000 0.213 64 S C 1.800 176.345 174.600 -0.091 0.000 1.031 64 S CA 0.896 59.034 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 -0.376 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 2.349 63.610 61.300 -0.065 0.000 1.314 65 I CB -0.684 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 1.233 121.381 120.200 -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 1.349 57.705 56.400 -0.073 0.000 0.857 66 E CB -0.197 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 4.105 4.320 -0.001 0.000 0.209 74 K C 2.079 178.676 176.600 -0.006 0.000 1.047 74 K CA 2.186 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 -0.238 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 58.115 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 4.169 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 0.941 56.738 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 0.660 120.458 119.800 -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 1.849 57.652 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 -0.033 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 0.788 123.628 122.820 0.033 0.000 1.840 79 A HA -0.087 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 1.715 53.779 52.037 0.044 0.000 0.608 79 A CB -0.930 18.063 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 58.170 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 4.139 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 1.020 57.456 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 4.579 4.550 -0.001 0.000 0.294 82 Y C 2.188 178.070 175.900 -0.030 0.000 1.120 82 Y CA 1.168 59.252 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 0.041 0.000 2.082 83 R HA -0.242 4.097 4.340 -0.001 0.000 0.234 83 R C 2.249 178.582 176.300 0.054 0.000 1.136 83 R CA 2.033 58.068 56.100 -0.110 0.000 0.935 83 R CB -0.606 29.567 30.300 -0.212 0.000 0.842 83 R HN 0.485 nan 8.270 nan 0.000 0.430 84 E N 0.691 120.941 120.200 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 2.224 58.690 56.400 0.111 0.000 0.847 84 E CB -0.183 29.566 29.700 0.083 0.000 0.755 84 E HN 0.284 nan 8.360 nan 0.000 0.459 85 K N 0.417 120.906 120.400 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 1.840 58.221 56.287 0.157 0.000 0.933 85 K CB -0.208 32.425 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 1.799 122.154 120.200 0.259 0.000 2.136 87 E HA -0.252 4.098 4.350 -0.001 0.000 0.202 87 E C 1.994 178.659 176.600 0.107 0.000 1.019 87 E CA 2.673 59.222 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 1.112 115.729 114.554 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 63.894 62.100 0.066 0.000 1.162 88 T CB -0.373 68.537 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 4.217 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 0.872 57.293 56.400 0.035 0.000 0.811 89 E CB -0.604 29.120 29.700 0.039 0.000 0.746 89 E HN 0.344 nan 8.360 nan 0.000 0.466 90 L N 1.659 122.902 121.223 0.033 0.000 1.943 90 L HA -0.201 4.138 4.340 -0.001 0.000 0.215 90 L C 2.730 179.606 176.870 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 41.479 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 -0.252 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 2.326 58.415 56.100 -0.019 0.000 0.947 91 R CB -0.830 29.461 30.300 -0.015 0.000 0.865 91 R HN 0.553 nan 8.270 nan 0.000 0.437 92 D N -0.628 119.767 120.400 -0.009 0.000 2.203 92 D HA -0.178 4.461 4.640 -0.001 0.000 0.199 92 D C 1.556 177.848 176.300 -0.012 0.000 0.997 92 D CA 1.544 55.537 54.000 -0.011 0.000 0.863 92 D CB -0.008 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 -0.011 120.555 120.570 -0.006 0.000 2.277 93 I HA -0.150 4.020 4.170 -0.001 0.000 0.243 93 I C 2.347 178.448 176.117 -0.027 0.000 1.094 93 I CA 0.514 61.817 61.300 0.006 0.000 1.393 93 I CB -1.500 36.502 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 1.265 119.874 118.700 -0.152 0.000 2.089 95 N HA -0.199 4.540 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 2.136 55.096 53.050 -0.149 0.000 0.880 95 N CB -0.764 37.660 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 -0.109 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 1.027 54.998 54.000 -0.048 0.000 0.828 96 D CB -0.173 40.651 40.800 0.039 0.000 0.963 96 D HN 0.097 nan 8.370 nan 0.000 0.450 97 V N -0.348 119.439 119.914 -0.211 0.000 2.302 97 V HA -0.109 4.011 4.120 -0.001 0.000 0.243 97 V C 2.324 178.190 176.094 -0.380 0.000 1.036 97 V CA 1.207 63.222 62.300 -0.476 0.000 1.020 97 V CB -0.560 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 1.008 122.015 121.223 -0.361 0.000 2.113 98 L HA -0.254 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 2.817 57.540 54.840 -0.194 0.000 0.787 98 L CB -1.301 40.633 42.059 -0.208 0.000 0.893 98 L HN 0.682 nan 8.230 nan 0.000 0.440 99 S N -1.207 114.411 115.700 -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 1.514 59.667 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 0.269 nan 8.310 nan 0.000 0.415 100 L N 1.115 122.277 121.223 -0.101 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 1.691 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 -0.503 120.607 121.223 -0.189 0.000 1.944 101 L HA -0.238 4.102 4.340 -0.001 0.000 0.218 101 L C 2.584 179.386 176.870 -0.115 0.000 1.075 101 L CA 1.943 56.654 54.840 -0.214 0.000 0.767 101 L CB -0.985 40.972 42.059 -0.170 0.000 0.890 101 L HN 0.415 nan 8.230 nan 0.000 0.434 102 E N -0.943 119.220 120.200 -0.060 0.000 2.160 102 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 102 E C 0.815 177.397 176.600 -0.030 0.000 0.991 102 E CA 1.112 57.493 56.400 -0.032 0.000 0.810 102 E CB -0.081 29.614 29.700 -0.008 0.000 0.742 102 E HN 0.241 nan 8.360 nan 0.000 0.466 103 K N -0.979 119.418 120.400 -0.005 0.000 2.981 103 K HA 0.249 4.568 4.320 -0.001 0.000 0.213 103 K C -0.747 175.843 176.600 -0.017 0.000 1.154 103 K CA -0.077 56.190 56.287 -0.034 0.000 1.111 103 K CB 0.388 32.876 32.500 -0.018 0.000 0.975 103 K HN 0.026 nan 8.250 nan 0.000 0.462 104 F N -2.574 117.305 119.950 -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 38.842 39.000 -0.146 0.000 1.856 104 F HN -0.116 nan 8.300 nan 0.000 0.202 105 L N 1.873 123.079 121.223 -0.029 0.000 2.004 105 L HA 0.003 4.342 4.340 -0.001 0.000 0.205 105 L C 2.589 179.326 176.870 -0.223 0.000 1.089 105 L CA 2.319 56.960 54.840 -0.332 0.000 0.756 105 L CB -1.731 39.871 42.059 -0.762 0.000 0.900 105 L HN 0.331 nan 8.230 nan 0.000 0.440 106 I N -0.696 119.782 120.570 -0.153 0.000 2.145 106 I HA -0.139 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 0.909 62.240 61.300 0.051 0.000 1.332 106 I CB -2.384 35.639 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 63.428 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 0.931 119.663 118.700 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 0.110 0.000 0.911 108 N CA -0.007 53.082 53.050 0.065 0.000 2.794 108 N CB 0.125 38.652 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 1.750 178.326 176.600 -0.038 0.000 0.979 113 E CA 1.591 57.981 56.400 -0.017 0.000 0.807 113 E CB -0.315 29.372 29.700 -0.021 0.000 0.761 113 E HN 0.375 nan 8.360 nan 0.000 0.454 114 S N 2.100 117.747 115.700 -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 2.027 60.031 58.200 -0.328 0.000 1.068 114 S CB -0.401 62.581 63.200 -0.364 0.000 0.918 114 S HN 0.288 nan 8.310 nan 0.000 0.448 115 K N 0.487 120.808 120.400 -0.133 0.000 2.189 115 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 115 K C 1.959 178.574 176.600 0.024 0.000 1.046 115 K CA 1.681 57.966 56.287 -0.003 0.000 0.928 115 K CB -0.503 32.016 32.500 0.030 0.000 0.720 115 K HN 0.375 nan 8.250 nan 0.000 0.458 116 V N 0.104 120.034 119.914 0.025 0.000 2.599 116 V HA -0.133 3.986 4.120 -0.001 0.000 0.245 116 V C 1.878 178.058 176.094 0.143 0.000 1.046 116 V CA 0.843 63.190 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 1.886 121.765 119.950 -0.118 0.000 2.011 117 F HA -0.227 4.300 4.527 -0.000 0.000 0.296 117 F C 2.439 178.253 175.800 0.024 0.000 1.144 117 F CA 1.667 59.598 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 0.383 120.626 120.300 -0.094 0.000 2.053 118 Y HA -0.219 4.331 4.550 -0.001 0.000 0.277 118 Y C 2.607 178.470 175.900 -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 36.609 38.460 -0.230 0.000 0.969 118 Y HN 0.084 nan 8.280 nan 0.000 0.492 119 L N 0.444 121.756 121.223 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 1.781 56.661 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 -0.428 120.066 120.400 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 1.488 121.184 119.600 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 0.012 0.000 1.071 121 M CA 2.063 57.416 55.300 0.087 0.000 1.096 121 M CB -0.249 32.457 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 4.153 4.320 -0.001 0.000 0.210 122 K C 1.855 178.335 176.600 -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 0.533 nan 8.250 nan 0.000 0.440 123 G N 0.741 109.232 108.800 -0.514 0.000 2.443 123 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.219 123 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.219 123 G C 1.060 175.194 174.900 -1.277 0.000 1.131 123 G CA 0.749 45.146 45.100 -1.171 0.000 0.775 123 G HN 0.343 nan 8.290 nan 0.000 0.547 124 D N 0.262 120.186 120.400 -0.794 0.000 2.077 124 D HA -0.124 4.516 4.640 -0.001 0.000 0.193 124 D C 2.160 177.791 176.300 -1.116 0.000 0.989 124 D CA 0.885 54.416 54.000 -0.781 0.000 0.831 124 D CB -0.375 40.035 40.800 -0.650 0.000 0.979 124 D HN 0.307 nan 8.370 nan 0.000 0.449 125 Y N -0.010 119.917 120.300 -0.621 0.000 2.139 125 Y HA -0.258 4.292 4.550 -0.001 0.000 0.282 125 Y C 2.432 178.237 175.900 -0.157 0.000 1.179 125 Y CA 1.154 59.055 58.100 -0.330 0.000 1.161 125 Y CB -0.829 37.586 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 4.397 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 0.050 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 0.734 121.053 120.300 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 58.833 58.100 -0.017 0.000 1.125 128 Y CB -0.957 37.523 38.460 0.033 0.000 0.975 128 Y HN 0.065 nan 8.280 nan 0.000 0.492 129 L N -0.119 121.179 121.223 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 1.686 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 -0.619 122.227 122.820 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 53.527 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 1.606 121.293 119.914 -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 -0.080 0.000 1.044 132 V CA 0.819 62.882 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 4.771 4.320 -0.001 0.000 0.248 133 A C 1.182 178.794 177.584 0.047 0.000 1.118 133 A CA 1.085 53.129 52.037 0.011 0.000 0.805 133 A CB -0.067 18.940 19.000 0.010 0.000 1.068 133 A HN 0.695 nan 8.150 nan 0.000 0.518 134 A N -0.265 122.584 122.820 0.048 0.000 1.749 134 A HA 0.587 4.906 4.320 -0.001 0.000 0.187 134 A C 1.435 179.044 177.584 0.042 0.000 1.742 134 A CA 1.002 53.073 52.037 0.056 0.000 1.133 134 A CB -0.764 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 -0.561 108.261 108.800 0.036 0.000 2.529 135 G HA2 0.219 4.178 3.960 -0.001 0.000 0.277 135 G HA3 0.219 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 0.630 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 55.468 54.000 0.022 0.000 0.874 136 D CB -0.150 40.662 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 1.151 55.165 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 0.605 121.023 120.400 0.031 0.000 2.015 138 K HA -0.299 4.021 4.320 -0.001 0.000 0.220 138 K C 2.001 178.629 176.600 0.045 0.000 1.055 138 K CA 1.771 58.080 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 2.064 178.692 176.600 0.046 0.000 1.050 139 K CA 1.871 58.181 56.287 0.038 0.000 0.927 139 K CB -0.400 32.117 32.500 0.029 0.000 0.714 139 K HN 0.415 nan 8.250 nan 0.000 0.447 140 G N 0.825 109.653 108.800 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 0.704 45.836 45.100 0.054 0.000 0.775 140 G HN 0.268 nan 8.290 nan 0.000 0.545 141 I N 0.014 120.649 120.570 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 61.610 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 1.321 121.307 119.914 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 2.716 65.106 62.300 0.150 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 -1.283 119.154 120.400 0.061 0.000 2.123 143 D HA -0.214 4.426 4.640 -0.001 0.000 0.196 143 D C 2.279 178.530 176.300 -0.083 0.000 0.992 143 D CA 1.214 55.224 54.000 0.017 0.000 0.833 143 D CB -0.091 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 -0.146 119.587 119.800 -0.112 0.000 2.135 144 Q HA -0.137 4.203 4.340 -0.001 0.000 0.204 144 Q C 2.172 177.787 176.000 -0.642 0.000 0.981 144 Q CA 0.995 56.616 55.803 -0.303 0.000 0.856 144 Q CB -0.495 28.152 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 4.294 4.470 -0.001 0.000 0.219 145 S C 1.853 175.968 174.600 -0.809 0.000 1.031 145 S CA 1.468 59.184 58.200 -0.808 0.000 0.984 145 S CB -0.103 62.713 63.200 -0.641 0.000 0.874 145 S HN 0.431 nan 8.310 nan 0.000 0.451 146 Q N 0.510 119.983 119.800 -0.544 0.000 1.978 146 Q HA -0.297 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 2.480 58.058 55.803 -0.375 0.000 0.869 146 Q CB -0.471 28.280 28.738 0.022 0.000 0.953 146 Q HN 0.686 nan 8.270 nan 0.000 0.415 147 Q N -0.409 119.277 119.800 -0.190 0.000 2.197 147 Q HA -0.251 4.088 4.340 -0.001 0.000 0.211 147 Q C 1.990 177.875 176.000 -0.193 0.000 0.993 147 Q CA 1.625 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 -0.186 122.431 122.820 -0.339 0.000 1.929 148 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 148 A C 1.607 179.023 177.584 -0.281 0.000 1.176 148 A CA 0.964 52.794 52.037 -0.345 0.000 0.628 148 A CB -0.416 18.264 19.000 -0.533 0.000 0.816 148 A HN 0.299 nan 8.150 nan 0.000 0.444 149 Y N -0.498 119.452 120.300 -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 1.126 58.734 58.100 -0.819 0.000 1.116 149 Y CB -1.182 36.319 38.460 -1.599 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 2.150 178.309 176.000 0.265 0.000 0.989 150 Q CA 2.229 58.220 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 -1.219 119.030 120.200 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 0.883 57.322 56.400 0.065 0.000 0.806 151 E CB -0.067 29.634 29.700 0.001 0.000 0.750 151 E HN 0.486 nan 8.360 nan 0.000 0.458 152 A N 0.580 123.465 122.820 0.108 0.000 1.929 152 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 152 A C 1.896 179.624 177.584 0.240 0.000 1.176 152 A CA 0.749 52.869 52.037 0.139 0.000 0.628 152 A CB -0.664 18.409 19.000 0.122 0.000 0.816 152 A HN 0.449 nan 8.150 nan 0.000 0.444 153 F N 1.528 121.582 119.950 0.174 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 -0.749 38.504 39.000 0.421 0.000 0.984 153 F HN 0.408 nan 8.300 nan 0.000 0.477 154 E N 0.138 120.349 120.200 0.018 0.000 2.107 154 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 154 E C 2.326 178.886 176.600 -0.067 0.000 0.982 154 E CA 1.432 57.732 56.400 -0.167 0.000 0.809 154 E CB -0.222 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 1.373 121.949 120.570 0.010 0.000 2.614 155 I HA -0.207 3.963 4.170 -0.001 0.000 0.258 155 I C 2.357 178.483 176.117 0.015 0.000 1.189 155 I CA 0.794 62.102 61.300 0.012 0.000 1.462 155 I CB -0.253 37.766 38.000 0.031 0.000 1.092 155 I HN 0.111 nan 8.210 nan 0.000 0.442 156 S N 0.500 116.222 115.700 0.037 0.000 2.387 156 S HA -0.140 4.329 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 0.328 58.553 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 1.611 122.114 120.500 0.006 0.000 2.117 167 R HA -0.184 4.155 4.340 -0.001 0.000 0.243 167 R C 1.968 178.302 176.300 0.057 0.000 1.143 167 R CA 2.170 58.299 56.100 0.048 0.000 0.968 167 R CB -0.334 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 0.881 122.125 121.223 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 -1.711 40.363 42.059 0.025 0.000 0.890 168 L HN 0.469 nan 8.230 nan 0.000 0.434 169 G N -0.422 108.393 108.800 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 1.606 176.530 174.900 0.041 0.000 1.145 169 G CA 1.177 46.293 45.100 0.027 0.000 0.761 169 G HN 0.406 nan 8.290 nan 0.000 0.571 170 L N 1.825 123.076 121.223 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 -0.331 122.528 122.820 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 0.014 0.000 1.199 171 A CA 2.594 54.649 52.037 0.030 0.000 0.657 171 A CB -1.325 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 0.422 121.674 121.223 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 57.611 54.840 0.081 0.000 0.755 172 L CB -1.114 40.991 42.059 0.077 0.000 0.888 172 L HN 0.385 nan 8.230 nan 0.000 0.432 173 N N -0.600 118.137 118.700 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 1.688 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 2.006 121.678 119.950 -0.465 0.000 2.102 174 F HA -0.140 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 1.102 58.804 58.000 -0.496 0.000 1.239 174 F CB -1.120 37.608 39.000 -0.453 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 4.241 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 2.303 60.530 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 31.002 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 60.365 58.000 0.320 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 -1.460 118.775 120.300 -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 59.210 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 2.385 189 C HA -0.078 4.382 4.460 -0.001 0.000 0.275 189 C C 2.818 177.638 174.990 -0.283 0.000 1.199 189 C CA 1.756 60.519 59.018 -0.424 0.000 1.782 189 C CB -1.767 25.778 27.740 -0.326 0.000 2.068 189 C HN 0.837 nan 8.230 nan 0.000 0.471 190 S N 0.788 116.309 115.700 -0.299 0.000 2.380 190 S HA -0.182 4.287 4.470 -0.001 0.000 0.229 190 S C 1.873 176.328 174.600 -0.242 0.000 1.050 190 S CA 1.933 59.998 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 -0.056 4.284 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 1.814 56.367 54.840 -0.478 0.000 0.759 191 L CB -2.031 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 0.113 122.784 122.820 -0.248 0.000 1.828 192 A HA -0.262 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 1.870 53.863 52.037 -0.072 0.000 0.614 192 A CB -0.602 18.384 19.000 -0.024 0.000 0.844 192 A HN 0.313 nan 8.150 nan 0.000 0.445 193 K N -0.919 119.546 120.400 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 2.136 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 0.676 115.297 114.554 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 1.748 63.877 62.100 0.047 0.000 1.189 194 T CB -0.588 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 0.804 123.663 122.820 0.066 0.000 2.178 195 A HA 0.036 4.355 4.320 -0.001 0.000 0.218 195 A C 1.926 179.555 177.584 0.075 0.000 1.157 195 A CA 1.284 53.371 52.037 0.084 0.000 0.689 195 A CB -0.907 18.147 19.000 0.089 0.000 0.787 195 A HN 0.602 nan 8.150 nan 0.000 0.465 196 F N 0.656 120.605 119.950 -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 59.353 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 55.393 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 0.142 120.147 120.200 -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 57.444 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 -0.164 0.000 2.009 199 A HA -0.198 4.121 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 -1.034 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 0.236 120.693 120.570 -0.189 0.000 2.577 200 I HA 0.347 4.516 4.170 -0.001 0.000 0.299 200 I C 0.468 176.525 176.117 -0.099 0.000 1.157 200 I CA 0.498 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 1.851 122.250 120.400 -0.002 0.000 2.106 213 D HA -0.150 4.489 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 2.670 56.667 54.000 -0.005 0.000 0.834 213 D CB -0.525 40.267 40.800 -0.012 0.000 0.956 213 D HN 0.506 nan 8.370 nan 0.000 0.448 214 S N 0.127 115.827 115.700 -0.000 0.000 2.356 214 S HA -0.213 4.257 4.470 -0.001 0.000 0.223 214 S C 2.123 176.733 174.600 0.018 0.000 1.032 214 S CA 1.684 59.888 58.200 0.006 0.000 1.005 214 S CB -1.180 62.023 63.200 0.006 0.000 0.867 214 S HN 0.392 nan 8.310 nan 0.000 0.449 215 T N 4.425 118.989 114.554 0.017 0.000 2.564 215 T HA -0.217 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 1.934 64.047 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 0.682 121.914 121.223 0.014 0.000 1.965 216 L HA -0.209 4.130 4.340 -0.001 0.000 0.226 216 L C 2.649 179.527 176.870 0.014 0.000 1.083 216 L CA 1.916 56.763 54.840 0.010 0.000 0.790 216 L CB -1.181 40.882 42.059 0.006 0.000 0.898 216 L HN 0.269 nan 8.230 nan 0.000 0.439 217 I N -0.473 120.108 120.570 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 1.960 63.275 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 0.330 nan 8.210 nan 0.000 0.408 218 M N -0.214 119.417 119.600 0.052 0.000 2.073 218 M HA -0.268 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 31.854 32.600 0.111 0.000 1.321 218 M HN 0.288 nan 8.290 nan 0.000 0.405 219 Q N 1.033 120.849 119.800 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 2.107 57.909 55.803 -0.001 0.000 0.872 219 Q CB -0.505 28.232 28.738 -0.002 0.000 0.925 219 Q HN 0.462 nan 8.270 nan 0.000 0.414 220 L N 0.460 121.672 121.223 -0.018 0.000 2.012 220 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 220 L C 2.484 179.323 176.870 -0.051 0.000 1.073 220 L CA 1.521 56.340 54.840 -0.034 0.000 0.748 220 L CB -1.176 40.876 42.059 -0.012 0.000 0.891 220 L HN 0.262 nan 8.230 nan 0.000 0.431 221 L N -1.977 119.235 121.223 -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 1.335 56.164 54.840 -0.019 0.000 0.752 221 L CB -1.027 41.059 42.059 0.045 0.000 0.899 221 L HN 0.246 nan 8.230 nan 0.000 0.433 222 R N 0.961 121.351 120.500 -0.182 0.000 2.082 222 R HA -0.246 4.094 4.340 -0.001 0.000 0.234 222 R C 2.089 178.273 176.300 -0.194 0.000 1.136 222 R CA 2.340 58.270 56.100 -0.283 0.000 0.935 222 R CB -0.610 29.558 30.300 -0.220 0.000 0.842 222 R HN 0.358 nan 8.270 nan 0.000 0.430 223 D N 0.448 120.758 120.400 -0.149 0.000 2.203 223 D HA -0.194 4.445 4.640 -0.001 0.000 0.199 223 D C 1.572 177.740 176.300 -0.221 0.000 0.997 223 D CA 0.974 54.885 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 -0.148 118.402 118.700 -0.249 0.000 2.142 224 N HA -0.106 4.634 4.740 -0.001 0.000 0.186 224 N C 1.828 177.064 175.510 -0.455 0.000 1.023 224 N CA 0.430 53.183 53.050 -0.494 0.000 0.852 224 N CB -0.061 38.231 38.487 -0.326 0.000 0.998 224 N HN 0.218 nan 8.380 nan 0.000 0.424 225 L N 1.029 122.194 121.223 -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 1.147 56.020 54.840 0.054 0.000 0.770 225 L CB -1.702 40.340 42.059 -0.027 0.000 0.914 225 L HN 0.112 nan 8.230 nan 0.000 0.439 226 T N 0.707 115.182 114.554 -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 1.279 63.307 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 -1.183 119.899 121.223 -0.236 0.000 1.982 227 L HA 0.083 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 0.728 55.391 54.840 -0.294 0.000 0.749 227 L CB -0.570 41.163 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 4.659 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