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 2cls_1_B DATA FIRST_RESID 11 DATA SEQUENCE VARCKLVLVG DVQCGKTAML QVLAKDCYPE TYVPTVFENY TACLETEEQR DATA SEQUENCE VELSLWDTSG SPYYDNVRPL CYSDSDAVLL CFDISRPETV DSALKKWRTE DATA SEQUENCE ILDYCPSTRV LLIGCKTDLR TDLSTLMELS HQKQAPISYE QGCAIAKQLG DATA SEQUENCE AEIYLEGSAF TSEKSIHSIF RTASMLCL 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.110 176.094 0.026 0.000 1.182 11 V CA 0.000 62.313 62.300 0.022 0.000 1.235 11 V CB 0.000 31.834 31.823 0.019 0.000 1.184 12 A N 1.173 124.009 122.820 0.028 0.000 2.520 12 A HA 0.562 4.880 4.320 -0.003 0.000 0.245 12 A C 0.322 177.929 177.584 0.038 0.000 1.072 12 A CA 0.747 52.802 52.037 0.031 0.000 0.761 12 A CB -0.035 18.983 19.000 0.031 0.000 1.004 12 A HN 1.333 nan 8.150 nan 0.000 0.499 13 R N 1.625 122.150 120.500 0.041 0.000 2.521 13 R HA 0.465 4.803 4.340 -0.003 0.000 0.295 13 R C -1.319 175.014 176.300 0.055 0.000 1.183 13 R CA -0.052 56.078 56.100 0.050 0.000 0.957 13 R CB 0.470 30.799 30.300 0.049 0.000 1.171 13 R HN 1.377 nan 8.270 nan 0.000 0.494 14 C N 4.726 124.066 119.300 0.066 0.000 2.364 14 C HA 0.652 5.110 4.460 -0.003 0.000 0.324 14 C C -0.340 174.699 174.990 0.082 0.000 1.234 14 C CA -0.942 58.114 59.018 0.064 0.000 1.417 14 C CB 0.622 28.400 27.740 0.064 0.000 2.101 14 C HN 1.013 nan 8.230 nan 0.000 0.466 15 K N 6.432 126.866 120.400 0.057 0.000 2.253 15 K HA 0.635 4.953 4.320 -0.003 0.000 0.277 15 K C -1.319 175.288 176.600 0.012 0.000 1.053 15 K CA -0.355 55.958 56.287 0.044 0.000 0.892 15 K CB 0.512 32.984 32.500 -0.046 0.000 1.102 15 K HN 0.828 nan 8.250 nan 0.000 0.469 16 L N 4.830 126.103 121.223 0.083 0.000 2.341 16 L HA 0.462 4.800 4.340 -0.003 0.000 0.278 16 L C -0.823 176.120 176.870 0.123 0.000 1.005 16 L CA -1.299 53.595 54.840 0.091 0.000 0.818 16 L CB 2.009 44.167 42.059 0.164 0.000 1.259 16 L HN 0.350 nan 8.230 nan 0.000 0.418 17 V N 4.304 124.265 119.914 0.077 0.000 2.417 17 V HA 0.403 4.521 4.120 -0.003 0.000 0.291 17 V C -0.201 175.978 176.094 0.142 0.000 1.024 17 V CA -0.589 61.803 62.300 0.154 0.000 0.861 17 V CB 1.922 33.838 31.823 0.154 0.000 0.985 17 V HN 0.415 nan 8.190 nan 0.000 0.436 18 L N 6.244 127.564 121.223 0.161 0.000 2.282 18 L HA 0.736 5.074 4.340 -0.003 0.000 0.288 18 L C -0.004 176.891 176.870 0.042 0.000 1.033 18 L CA 0.073 54.962 54.840 0.080 0.000 0.807 18 L CB 1.671 43.778 42.059 0.080 0.000 1.209 18 L HN 0.661 nan 8.230 nan 0.000 0.423 19 V N 0.095 119.965 119.914 -0.072 0.000 3.141 19 V HA 1.140 5.258 4.120 -0.003 0.000 0.312 19 V C -0.077 175.656 176.094 -0.602 0.000 1.157 19 V CA -0.170 61.955 62.300 -0.291 0.000 1.041 19 V CB 1.596 33.320 31.823 -0.166 0.000 1.071 19 V HN 0.992 nan 8.190 nan 0.000 0.441 20 G N 0.517 108.574 108.800 -1.239 0.000 2.359 20 G HA2 0.282 4.240 3.960 -0.003 0.000 0.314 20 G HA3 0.282 4.240 3.960 -0.003 0.000 0.314 20 G C -1.648 172.910 174.900 -0.570 0.000 1.364 20 G CA -0.541 43.870 45.100 -1.148 0.000 0.978 20 G HN 0.963 nan 8.290 nan 0.000 0.615 21 D N -0.036 120.328 120.400 -0.060 0.000 2.419 21 D HA 0.337 4.975 4.640 -0.003 0.000 0.236 21 D C 1.525 177.910 176.300 0.142 0.000 1.165 21 D CA 0.586 54.739 54.000 0.255 0.000 0.882 21 D CB 1.189 42.148 40.800 0.265 0.000 1.201 21 D HN 1.120 nan 8.370 nan 0.000 0.443 22 V N 0.216 120.249 119.914 0.199 0.000 2.720 22 V HA -0.058 4.061 4.120 -0.003 0.000 0.307 22 V C 0.750 176.831 176.094 -0.021 0.000 1.071 22 V CA -0.137 62.249 62.300 0.145 0.000 1.199 22 V CB 0.069 32.025 31.823 0.221 0.000 0.900 22 V HN 0.749 nan 8.190 nan 0.000 0.494 23 Q N 0.468 120.167 119.800 -0.169 0.000 2.362 23 Q HA -0.271 4.067 4.340 -0.003 0.000 0.220 23 Q C 1.300 177.198 176.000 -0.170 0.000 0.713 23 Q CA 1.263 56.835 55.803 -0.385 0.000 1.345 23 Q CB -2.315 26.095 28.738 -0.547 0.000 1.570 23 Q HN 1.315 nan 8.270 nan 0.000 0.701 24 C N -2.082 117.175 119.300 -0.071 0.000 2.448 24 C HA 0.419 4.878 4.460 -0.003 0.000 0.280 24 C C 1.677 176.638 174.990 -0.049 0.000 1.398 24 C CA 0.784 59.779 59.018 -0.038 0.000 1.774 24 C CB -0.440 27.296 27.740 -0.008 0.000 1.888 24 C HN 0.992 nan 8.230 nan 0.000 0.519 25 G N 0.216 108.990 108.800 -0.043 0.000 2.173 25 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.142 25 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.142 25 G C 0.736 175.628 174.900 -0.013 0.000 1.019 25 G CA 0.230 45.317 45.100 -0.022 0.000 0.699 25 G HN 0.523 nan 8.290 nan 0.000 0.495 26 K N -0.017 120.374 120.400 -0.015 0.000 2.002 26 K HA -0.045 4.274 4.320 -0.003 0.000 0.209 26 K C 2.510 179.099 176.600 -0.019 0.000 1.048 26 K CA 1.923 58.205 56.287 -0.008 0.000 0.930 26 K CB -0.308 32.189 32.500 -0.004 0.000 0.714 26 K HN 0.272 nan 8.250 nan 0.000 0.438 27 T N 1.125 115.674 114.554 -0.009 0.000 2.821 27 T HA -0.092 4.257 4.350 -0.003 0.000 0.267 27 T C 2.008 176.654 174.700 -0.091 0.000 1.046 27 T CA 1.177 63.253 62.100 -0.041 0.000 1.139 27 T CB -0.247 68.635 68.868 0.023 0.000 0.871 27 T HN 0.324 nan 8.240 nan 0.000 0.454 28 A N 1.618 124.401 122.820 -0.063 0.000 1.908 28 A HA -0.115 4.203 4.320 -0.003 0.000 0.218 28 A C 2.347 179.924 177.584 -0.011 0.000 1.181 28 A CA 1.599 53.599 52.037 -0.063 0.000 0.627 28 A CB -0.704 18.282 19.000 -0.023 0.000 0.818 28 A HN 0.437 nan 8.150 nan 0.000 0.445 29 M N -0.804 118.790 119.600 -0.011 0.000 2.086 29 M HA -0.107 4.371 4.480 -0.003 0.000 0.261 29 M C 2.154 178.352 176.300 -0.170 0.000 1.067 29 M CA 1.448 56.745 55.300 -0.006 0.000 1.116 29 M CB -0.479 32.180 32.600 0.097 0.000 1.348 29 M HN 0.395 nan 8.290 nan 0.000 0.407 30 L N -0.522 120.524 121.223 -0.295 0.000 2.093 30 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 30 L C 2.712 179.192 176.870 -0.650 0.000 1.085 30 L CA 0.955 55.419 54.840 -0.627 0.000 0.755 30 L CB -0.740 40.777 42.059 -0.902 0.000 0.904 30 L HN 0.374 nan 8.230 nan 0.000 0.435 31 Q N -0.300 119.248 119.800 -0.420 0.000 2.084 31 Q HA -0.140 4.199 4.340 -0.003 0.000 0.202 31 Q C 2.420 178.343 176.000 -0.128 0.000 0.978 31 Q CA 1.305 56.978 55.803 -0.217 0.000 0.844 31 Q CB -0.334 28.347 28.738 -0.095 0.000 0.898 31 Q HN 0.383 nan 8.270 nan 0.000 0.426 32 V N 1.208 121.061 119.914 -0.101 0.000 2.307 32 V HA -0.250 3.868 4.120 -0.003 0.000 0.245 32 V C 2.392 178.398 176.094 -0.148 0.000 1.045 32 V CA 1.519 63.792 62.300 -0.044 0.000 1.024 32 V CB -0.685 31.153 31.823 0.025 0.000 0.651 32 V HN 0.229 nan 8.190 nan 0.000 0.449 33 L N 0.634 121.655 121.223 -0.336 0.000 1.970 33 L HA -0.120 4.218 4.340 -0.003 0.000 0.212 33 L C 2.293 178.971 176.870 -0.320 0.000 1.071 33 L CA 2.680 57.183 54.840 -0.562 0.000 0.751 33 L CB -0.714 40.873 42.059 -0.786 0.000 0.889 33 L HN 0.226 nan 8.230 nan 0.000 0.432 34 A N -1.900 120.756 122.820 -0.274 0.000 2.030 34 A HA 0.035 4.353 4.320 -0.003 0.000 0.215 34 A C 1.884 179.456 177.584 -0.019 0.000 1.164 34 A CA 0.801 52.766 52.037 -0.120 0.000 0.697 34 A CB -0.094 18.862 19.000 -0.073 0.000 0.827 34 A HN 0.394 nan 8.150 nan 0.000 0.457 35 K N -0.882 119.505 120.400 -0.023 0.000 2.402 35 K HA 0.094 4.412 4.320 -0.003 0.000 0.204 35 K C -0.288 176.328 176.600 0.027 0.000 1.056 35 K CA 0.558 56.858 56.287 0.022 0.000 1.069 35 K CB 0.546 33.073 32.500 0.045 0.000 0.888 35 K HN 0.287 nan 8.250 nan 0.000 0.546 36 D N 0.778 121.197 120.400 0.032 0.000 2.751 36 D HA -0.187 4.451 4.640 -0.003 0.000 0.233 36 D C -1.255 175.080 176.300 0.058 0.000 1.149 36 D CA 0.486 54.520 54.000 0.057 0.000 0.682 36 D CB -1.490 39.343 40.800 0.055 0.000 1.068 36 D HN 0.177 nan 8.370 nan 0.000 0.429 37 C N 0.888 120.222 119.300 0.058 0.000 2.498 37 C HA 0.621 5.080 4.460 -0.003 0.000 0.316 37 C C -0.676 174.390 174.990 0.127 0.000 1.209 37 C CA -0.942 58.124 59.018 0.079 0.000 1.518 37 C CB 1.190 28.959 27.740 0.047 0.000 2.147 37 C HN 0.332 nan 8.230 nan 0.000 0.483 38 Y N 5.569 125.890 120.300 0.036 0.000 2.341 38 Y HA 0.626 5.174 4.550 -0.002 0.000 0.338 38 Y C -2.109 173.828 175.900 0.063 0.000 0.965 38 Y CA -1.855 56.280 58.100 0.058 0.000 1.108 38 Y CB 1.411 39.935 38.460 0.106 0.000 1.180 38 Y HN 0.575 nan 8.280 nan 0.000 0.458 39 P HA 0.211 nan 4.420 nan 0.000 0.270 39 P C -0.249 176.716 177.300 -0.559 0.000 1.551 39 P CA -0.212 62.655 63.100 -0.389 0.000 1.049 39 P CB 1.757 33.309 31.700 -0.247 0.000 1.397 40 E N 2.608 122.659 120.200 -0.250 0.000 2.153 40 E HA -0.062 4.286 4.350 -0.003 0.000 0.194 40 E C 0.025 176.597 176.600 -0.047 0.000 0.988 40 E CA 1.291 57.665 56.400 -0.043 0.000 0.811 40 E CB -0.212 29.584 29.700 0.161 0.000 0.746 40 E HN 0.297 nan 8.360 nan 0.000 0.466 41 T N 0.836 115.370 114.554 -0.034 0.000 2.806 41 T HA 0.094 4.443 4.350 -0.003 0.000 0.290 41 T C -0.896 173.822 174.700 0.030 0.000 0.966 41 T CA -0.425 61.679 62.100 0.007 0.000 1.060 41 T CB 0.346 69.216 68.868 0.003 0.000 0.927 41 T HN 0.093 nan 8.240 nan 0.000 0.485 42 Y N 4.472 124.736 120.300 -0.060 0.000 2.480 42 Y HA 0.397 4.946 4.550 -0.002 0.000 0.341 42 Y C -0.749 175.135 175.900 -0.027 0.000 1.031 42 Y CA -0.993 57.078 58.100 -0.048 0.000 1.295 42 Y CB 0.058 38.503 38.460 -0.026 0.000 1.162 42 Y HN 0.306 nan 8.280 nan 0.000 0.523 43 V N 9.779 129.499 119.914 -0.324 0.000 2.326 43 V HA 0.307 4.426 4.120 -0.003 0.000 0.281 43 V C -2.077 173.728 176.094 -0.481 0.000 1.015 43 V CA -2.054 59.998 62.300 -0.412 0.000 0.823 43 V CB 1.014 32.731 31.823 -0.176 0.000 1.009 43 V HN 0.730 nan 8.190 nan 0.000 0.436 44 P HA 0.055 nan 4.420 nan 0.000 0.261 44 P C 0.251 177.519 177.300 -0.053 0.000 1.173 44 P CA 0.420 63.358 63.100 -0.270 0.000 0.760 44 P CB 0.181 31.787 31.700 -0.157 0.000 0.783 45 T N 1.985 116.574 114.554 0.059 0.000 2.913 45 T HA 0.155 4.503 4.350 -0.003 0.000 0.297 45 T C 1.550 176.282 174.700 0.054 0.000 1.029 45 T CA -0.513 61.615 62.100 0.047 0.000 1.104 45 T CB 0.770 69.677 68.868 0.065 0.000 0.964 45 T HN 0.023 nan 8.240 nan 0.000 0.532 46 V N 1.495 121.410 119.914 0.003 0.000 2.423 46 V HA 0.410 4.528 4.120 -0.003 0.000 0.233 46 V C 0.055 176.094 176.094 -0.091 0.000 1.067 46 V CA 0.484 62.738 62.300 -0.077 0.000 1.073 46 V CB -0.162 31.662 31.823 0.001 0.000 0.715 46 V HN 0.836 nan 8.190 nan 0.000 0.485 47 F N -0.050 119.786 119.950 -0.191 0.000 2.622 47 F HA 0.572 5.097 4.527 -0.004 0.000 0.318 47 F C -1.337 174.370 175.800 -0.155 0.000 1.135 47 F CA -0.525 57.376 58.000 -0.166 0.000 1.015 47 F CB 1.605 40.492 39.000 -0.188 0.000 1.275 47 F HN 0.029 nan 8.300 nan 0.000 0.457 48 E N 3.969 123.656 120.200 -0.854 0.000 2.393 48 E HA 0.266 4.614 4.350 -0.003 0.000 0.273 48 E C -1.637 174.370 176.600 -0.989 0.000 0.918 48 E CA -0.973 54.951 56.400 -0.793 0.000 0.773 48 E CB 2.578 31.978 29.700 -0.499 0.000 1.275 48 E HN 0.713 nan 8.360 nan 0.000 0.451 49 N N 1.334 119.521 118.700 -0.855 0.000 2.321 49 N HA 0.385 5.123 4.740 -0.003 0.000 0.299 49 N C -1.344 173.830 175.510 -0.560 0.000 1.048 49 N CA -0.174 52.470 53.050 -0.676 0.000 0.836 49 N CB 1.102 39.142 38.487 -0.745 0.000 1.269 49 N HN 0.275 nan 8.380 nan 0.000 0.486 50 Y N 0.196 120.352 120.300 -0.240 0.000 2.524 50 Y HA 0.364 4.913 4.550 -0.002 0.000 0.344 50 Y C -0.094 175.739 175.900 -0.112 0.000 1.012 50 Y CA -0.703 57.297 58.100 -0.166 0.000 1.068 50 Y CB 2.460 40.824 38.460 -0.160 0.000 1.249 50 Y HN 0.291 nan 8.280 nan 0.000 0.468 51 T N 1.993 116.587 114.554 0.068 0.000 2.809 51 T HA 0.764 5.113 4.350 -0.003 0.000 0.284 51 T C -0.872 173.841 174.700 0.021 0.000 0.992 51 T CA -0.719 61.402 62.100 0.034 0.000 0.957 51 T CB 0.929 69.801 68.868 0.006 0.000 0.942 51 T HN 0.727 nan 8.240 nan 0.000 0.439 52 A N 1.828 124.649 122.820 0.002 0.000 2.386 52 A HA 0.733 5.051 4.320 -0.003 0.000 0.311 52 A C -0.361 177.228 177.584 0.008 0.000 1.068 52 A CA -0.654 51.372 52.037 -0.019 0.000 0.743 52 A CB 0.953 19.892 19.000 -0.101 0.000 1.258 52 A HN 0.914 nan 8.150 nan 0.000 0.429 53 C N 2.009 121.321 119.300 0.019 0.000 2.355 53 C HA 0.841 5.300 4.460 -0.003 0.000 0.332 53 C C -0.298 174.719 174.990 0.045 0.000 1.255 53 C CA -0.289 58.747 59.018 0.031 0.000 1.792 53 C CB -0.039 27.717 27.740 0.026 0.000 2.300 53 C HN 0.868 nan 8.230 nan 0.000 0.515 54 L N 0.279 121.533 121.223 0.051 0.000 2.630 54 L HA 0.998 5.336 4.340 -0.003 0.000 0.258 54 L C -0.371 176.528 176.870 0.049 0.000 1.072 54 L CA -0.832 54.045 54.840 0.063 0.000 0.885 54 L CB 0.423 42.542 42.059 0.100 0.000 1.502 54 L HN 0.573 nan 8.230 nan 0.000 0.406 55 E N -0.999 119.227 120.200 0.044 0.000 2.191 55 E HA 0.641 4.989 4.350 -0.003 0.000 0.274 55 E C 0.351 176.974 176.600 0.037 0.000 0.948 55 E CA -0.026 56.394 56.400 0.033 0.000 0.802 55 E CB 1.232 30.945 29.700 0.021 0.000 1.137 55 E HN 0.940 nan 8.360 nan 0.000 0.397 56 T N -1.139 113.434 114.554 0.032 0.000 3.065 56 T HA 0.267 4.616 4.350 -0.003 0.000 0.234 56 T C 0.304 175.016 174.700 0.021 0.000 1.017 56 T CA 0.763 62.881 62.100 0.029 0.000 1.292 56 T CB 0.145 69.030 68.868 0.028 0.000 1.005 56 T HN 0.478 nan 8.240 nan 0.000 0.423 57 E N 0.774 120.985 120.200 0.017 0.000 2.404 57 E HA 0.445 4.793 4.350 -0.003 0.000 0.298 57 E C -0.457 176.150 176.600 0.012 0.000 0.908 57 E CA 0.320 56.728 56.400 0.013 0.000 0.808 57 E CB 1.307 31.014 29.700 0.012 0.000 1.380 57 E HN 0.587 nan 8.360 nan 0.000 0.392 58 E N 1.807 122.013 120.200 0.010 0.000 3.370 58 E HA -0.296 4.052 4.350 -0.003 0.000 0.291 58 E C -0.044 176.563 176.600 0.011 0.000 0.916 58 E CA 2.197 58.602 56.400 0.009 0.000 0.981 58 E CB -1.664 28.041 29.700 0.008 0.000 1.498 58 E HN 0.524 nan 8.360 nan 0.000 0.452 59 Q N -1.220 118.588 119.800 0.014 0.000 2.416 59 Q HA 0.658 4.996 4.340 -0.003 0.000 0.281 59 Q C -1.001 175.011 176.000 0.020 0.000 1.067 59 Q CA -1.077 54.735 55.803 0.016 0.000 0.809 59 Q CB 1.565 30.314 28.738 0.018 0.000 1.418 59 Q HN 0.250 nan 8.270 nan 0.000 0.411 60 R N 1.637 122.150 120.500 0.021 0.000 2.637 60 R HA 0.704 5.042 4.340 -0.003 0.000 0.291 60 R C -1.575 174.742 176.300 0.029 0.000 0.963 60 R CA -0.534 55.580 56.100 0.024 0.000 0.901 60 R CB 2.074 32.386 30.300 0.020 0.000 1.160 60 R HN 0.544 nan 8.270 nan 0.000 0.457 61 V N 1.399 121.334 119.914 0.036 0.000 2.709 61 V HA 0.411 4.530 4.120 -0.003 0.000 0.308 61 V C 0.007 176.127 176.094 0.044 0.000 1.062 61 V CA -0.938 61.386 62.300 0.041 0.000 0.901 61 V CB 1.702 33.554 31.823 0.048 0.000 1.003 61 V HN 0.873 nan 8.190 nan 0.000 0.425 62 E N 4.785 125.012 120.200 0.045 0.000 2.081 62 E HA 0.680 5.029 4.350 -0.003 0.000 0.281 62 E C -0.822 175.814 176.600 0.061 0.000 0.986 62 E CA -0.453 55.975 56.400 0.047 0.000 0.796 62 E CB 1.158 30.884 29.700 0.043 0.000 1.085 62 E HN 0.689 nan 8.360 nan 0.000 0.398 63 L N 1.963 123.223 121.223 0.060 0.000 2.292 63 L HA 0.470 4.809 4.340 -0.003 0.000 0.284 63 L C 0.645 177.573 176.870 0.098 0.000 1.065 63 L CA -0.753 54.135 54.840 0.081 0.000 0.806 63 L CB 1.955 44.054 42.059 0.066 0.000 1.175 63 L HN 0.514 nan 8.230 nan 0.000 0.431 64 S N 4.755 120.547 115.700 0.153 0.000 2.461 64 S HA 0.606 5.074 4.470 -0.003 0.000 0.322 64 S C -0.596 174.215 174.600 0.352 0.000 1.063 64 S CA -0.592 57.747 58.200 0.231 0.000 1.120 64 S CB 0.069 63.449 63.200 0.299 0.000 0.968 64 S HN 0.407 nan 8.310 nan 0.000 0.467 65 L N 5.061 126.459 121.223 0.292 0.000 2.305 65 L HA 0.581 4.920 4.340 -0.003 0.000 0.284 65 L C -1.141 175.939 176.870 0.349 0.000 1.013 65 L CA -0.637 54.387 54.840 0.307 0.000 0.819 65 L CB 1.099 43.233 42.059 0.124 0.000 1.227 65 L HN 0.602 nan 8.230 nan 0.000 0.417 66 W N 2.270 123.605 121.300 0.059 0.000 2.329 66 W HA 0.336 4.994 4.660 -0.002 0.000 0.312 66 W C -0.123 176.411 176.519 0.025 0.000 1.054 66 W CA -0.719 56.634 57.345 0.013 0.000 1.245 66 W CB 1.084 30.630 29.460 0.142 0.000 1.255 66 W HN 0.289 nan 8.180 nan 0.000 0.436 67 D N 2.456 122.896 120.400 0.067 0.000 2.317 67 D HA 0.323 4.962 4.640 -0.003 0.000 0.234 67 D C 0.038 176.396 176.300 0.096 0.000 1.112 67 D CA 0.080 54.127 54.000 0.079 0.000 0.840 67 D CB 1.028 41.888 40.800 0.100 0.000 1.078 67 D HN 0.282 nan 8.370 nan 0.000 0.486 68 T N 0.056 114.718 114.554 0.181 0.000 2.950 68 T HA 0.517 4.866 4.350 -0.003 0.000 0.288 68 T C 0.203 174.987 174.700 0.140 0.000 1.035 68 T CA -0.900 61.333 62.100 0.222 0.000 1.028 68 T CB 1.455 70.462 68.868 0.231 0.000 1.109 68 T HN 0.137 nan 8.240 nan 0.000 0.514 69 S N -0.330 115.446 115.700 0.127 0.000 2.565 69 S HA 0.474 4.942 4.470 -0.003 0.000 0.274 69 S C 1.476 176.262 174.600 0.311 0.000 1.309 69 S CA -0.246 58.078 58.200 0.207 0.000 1.043 69 S CB 0.183 63.525 63.200 0.236 0.000 0.939 69 S HN 1.047 nan 8.310 nan 0.000 0.504 70 G N 2.516 111.502 108.800 0.311 0.000 2.920 70 G HA2 0.073 4.032 3.960 -0.003 0.000 0.208 70 G HA3 0.073 4.032 3.960 -0.003 0.000 0.208 70 G C 0.527 175.752 174.900 0.542 0.000 1.159 70 G CA 0.047 45.404 45.100 0.429 0.000 0.784 70 G HN 0.742 nan 8.290 nan 0.000 0.535 71 S N 1.231 117.213 115.700 0.471 0.000 2.531 71 S HA 0.260 4.728 4.470 -0.003 0.000 0.279 71 S C -0.459 174.324 174.600 0.306 0.000 1.305 71 S CA -1.100 57.331 58.200 0.384 0.000 1.058 71 S CB 1.577 65.021 63.200 0.407 0.000 0.899 71 S HN 0.056 nan 8.310 nan 0.000 0.493 72 P HA -0.086 nan 4.420 nan 0.000 0.223 72 P C 0.752 178.019 177.300 -0.054 0.000 1.151 72 P CA 1.076 64.172 63.100 -0.006 0.000 0.787 72 P CB -0.149 31.479 31.700 -0.119 0.000 0.788 73 Y N -1.024 119.223 120.300 -0.089 0.000 2.283 73 Y HA -0.193 4.356 4.550 -0.001 0.000 0.285 73 Y C 1.560 177.310 175.900 -0.251 0.000 1.176 73 Y CA 1.267 59.225 58.100 -0.237 0.000 1.229 73 Y CB -0.900 37.291 38.460 -0.449 0.000 0.975 73 Y HN -0.017 nan 8.280 nan 0.000 0.537 74 Y N -0.869 119.554 120.300 0.205 0.000 2.571 74 Y HA 0.045 4.593 4.550 -0.004 0.000 0.275 74 Y C 1.353 177.305 175.900 0.087 0.000 1.179 74 Y CA -0.791 57.390 58.100 0.135 0.000 1.242 74 Y CB -0.283 38.262 38.460 0.142 0.000 1.126 74 Y HN 0.095 nan 8.280 nan 0.000 0.524 75 D N 0.359 120.857 120.400 0.163 0.000 2.182 75 D HA -0.201 4.438 4.640 -0.003 0.000 0.201 75 D C 1.446 177.791 176.300 0.076 0.000 0.986 75 D CA 1.510 55.566 54.000 0.093 0.000 0.847 75 D CB -0.255 40.551 40.800 0.010 0.000 0.942 75 D HN 0.656 nan 8.370 nan 0.000 0.467 76 N N -0.100 118.644 118.700 0.074 0.000 2.396 76 N HA -0.076 4.662 4.740 -0.003 0.000 0.180 76 N C 1.631 177.172 175.510 0.052 0.000 1.028 76 N CA 0.306 53.390 53.050 0.056 0.000 0.893 76 N CB 0.296 38.810 38.487 0.045 0.000 0.967 76 N HN -0.009 nan 8.380 nan 0.000 0.440 77 V N 0.738 120.693 119.914 0.069 0.000 3.307 77 V HA 0.078 4.196 4.120 -0.003 0.000 0.244 77 V C 2.433 178.489 176.094 -0.063 0.000 1.196 77 V CA 0.221 62.532 62.300 0.018 0.000 1.132 77 V CB -0.151 31.706 31.823 0.057 0.000 0.875 77 V HN 0.183 nan 8.190 nan 0.000 0.468 78 R N 1.042 121.522 120.500 -0.033 0.000 2.105 78 R HA -0.125 4.213 4.340 -0.003 0.000 0.239 78 R C -0.560 175.496 176.300 -0.406 0.000 1.135 78 R CA 2.063 58.084 56.100 -0.132 0.000 0.967 78 R CB -1.138 29.184 30.300 0.037 0.000 0.861 78 R HN 0.425 nan 8.270 nan 0.000 0.442 79 P HA -0.116 nan 4.420 nan 0.000 0.223 79 P C 0.718 177.754 177.300 -0.439 0.000 1.144 79 P CA 1.039 63.782 63.100 -0.596 0.000 0.783 79 P CB -0.058 31.622 31.700 -0.033 0.000 0.771 80 L N -1.645 119.431 121.223 -0.244 0.000 2.362 80 L HA -0.131 4.207 4.340 -0.003 0.000 0.219 80 L C 1.793 178.553 176.870 -0.183 0.000 1.134 80 L CA 0.905 55.663 54.840 -0.138 0.000 0.807 80 L CB -0.855 41.160 42.059 -0.074 0.000 0.927 80 L HN 0.101 nan 8.230 nan 0.000 0.447 81 C N -1.830 117.294 119.300 -0.294 0.000 2.514 81 C HA -0.023 4.435 4.460 -0.003 0.000 0.271 81 C C 2.322 177.044 174.990 -0.447 0.000 1.399 81 C CA -0.493 58.391 59.018 -0.224 0.000 1.765 81 C CB -1.020 26.764 27.740 0.073 0.000 1.893 81 C HN 0.438 nan 8.230 nan 0.000 0.531 82 Y N 2.756 122.756 120.300 -0.501 0.000 2.509 82 Y HA 0.004 4.553 4.550 -0.002 0.000 0.293 82 Y C 1.899 177.410 175.900 -0.648 0.000 1.133 82 Y CA 0.153 57.837 58.100 -0.693 0.000 1.283 82 Y CB -1.182 36.609 38.460 -1.115 0.000 1.001 82 Y HN 0.329 nan 8.280 nan 0.000 0.555 83 S N 0.882 116.376 115.700 -0.344 0.000 2.546 83 S HA -0.031 4.437 4.470 -0.003 0.000 0.290 83 S C 0.279 174.818 174.600 -0.101 0.000 1.290 83 S CA -0.042 58.128 58.200 -0.049 0.000 1.069 83 S CB 0.286 63.517 63.200 0.052 0.000 0.846 83 S HN 0.474 nan 8.310 nan 0.000 0.495 84 D N 0.047 120.450 120.400 0.006 0.000 3.012 84 D HA -0.156 4.482 4.640 -0.003 0.000 0.222 84 D C 0.051 176.308 176.300 -0.072 0.000 1.167 84 D CA 1.430 55.421 54.000 -0.015 0.000 0.854 84 D CB -2.072 38.724 40.800 -0.006 0.000 1.107 84 D HN 0.881 nan 8.370 nan 0.000 0.421 85 S N -0.470 115.166 115.700 -0.106 0.000 2.565 85 S HA 0.262 4.730 4.470 -0.003 0.000 0.274 85 S C 0.984 175.550 174.600 -0.056 0.000 1.309 85 S CA -0.604 57.519 58.200 -0.129 0.000 1.043 85 S CB 2.185 65.287 63.200 -0.162 0.000 0.939 85 S HN -0.037 nan 8.310 nan 0.000 0.504 86 D N 1.576 121.952 120.400 -0.039 0.000 2.194 86 D HA 0.220 4.858 4.640 -0.003 0.000 0.204 86 D C 0.690 176.979 176.300 -0.019 0.000 0.964 86 D CA 1.175 55.167 54.000 -0.013 0.000 0.846 86 D CB 0.160 40.963 40.800 0.005 0.000 0.962 86 D HN 0.773 nan 8.370 nan 0.000 0.490 87 A N 0.101 122.904 122.820 -0.028 0.000 2.604 87 A HA 0.480 4.798 4.320 -0.003 0.000 0.295 87 A C -1.223 176.333 177.584 -0.047 0.000 1.067 87 A CA -0.595 51.420 52.037 -0.036 0.000 0.683 87 A CB 1.649 20.633 19.000 -0.026 0.000 1.281 87 A HN -0.104 nan 8.150 nan 0.000 0.407 88 V N 2.361 122.233 119.914 -0.070 0.000 2.394 88 V HA 0.378 4.496 4.120 -0.003 0.000 0.282 88 V C -0.228 175.839 176.094 -0.046 0.000 1.031 88 V CA -0.339 61.920 62.300 -0.068 0.000 0.881 88 V CB 1.219 32.944 31.823 -0.163 0.000 0.982 88 V HN 0.662 nan 8.190 nan 0.000 0.451 89 L N 5.991 127.196 121.223 -0.029 0.000 2.261 89 L HA 0.463 4.801 4.340 -0.003 0.000 0.289 89 L C -0.192 176.649 176.870 -0.047 0.000 1.059 89 L CA -0.235 54.573 54.840 -0.053 0.000 0.816 89 L CB 0.999 43.006 42.059 -0.086 0.000 1.191 89 L HN 0.474 nan 8.230 nan 0.000 0.431 90 L N 4.069 125.276 121.223 -0.027 0.000 2.295 90 L HA 0.313 4.652 4.340 -0.003 0.000 0.288 90 L C -0.437 176.445 176.870 0.021 0.000 1.079 90 L CA -0.161 54.668 54.840 -0.018 0.000 0.830 90 L CB 0.725 42.814 42.059 0.049 0.000 1.200 90 L HN 0.753 nan 8.230 nan 0.000 0.438 91 C N 4.788 124.054 119.300 -0.057 0.000 2.366 91 C HA 0.710 5.169 4.460 -0.003 0.000 0.345 91 C C -0.165 174.863 174.990 0.064 0.000 1.209 91 C CA -0.713 58.279 59.018 -0.043 0.000 2.050 91 C CB 0.797 28.474 27.740 -0.105 0.000 2.359 91 C HN 0.717 nan 8.230 nan 0.000 0.527 92 F N -0.108 119.827 119.950 -0.025 0.000 2.654 92 F HA 0.572 5.098 4.527 -0.003 0.000 0.308 92 F C -1.067 174.747 175.800 0.025 0.000 1.108 92 F CA -0.993 57.009 58.000 0.003 0.000 0.957 92 F CB 0.837 39.858 39.000 0.035 0.000 1.309 92 F HN 0.398 nan 8.300 nan 0.000 0.446 93 D N 2.921 123.388 120.400 0.112 0.000 2.316 93 D HA 0.193 4.832 4.640 -0.003 0.000 0.245 93 D C 1.104 177.495 176.300 0.152 0.000 1.171 93 D CA -0.344 53.674 54.000 0.030 0.000 0.856 93 D CB 1.230 42.059 40.800 0.047 0.000 1.090 93 D HN 0.684 nan 8.370 nan 0.000 0.476 94 I N 1.967 122.557 120.570 0.033 0.000 2.567 94 I HA -0.147 4.021 4.170 -0.003 0.000 0.257 94 I C 1.589 177.794 176.117 0.147 0.000 1.184 94 I CA 1.313 62.718 61.300 0.176 0.000 1.451 94 I CB -0.820 37.247 38.000 0.111 0.000 1.089 94 I HN 0.279 nan 8.210 nan 0.000 0.441 95 S N 0.121 115.875 115.700 0.091 0.000 2.603 95 S HA 0.174 4.643 4.470 -0.003 0.000 0.220 95 S C 1.038 175.680 174.600 0.068 0.000 0.967 95 S CA -0.273 57.966 58.200 0.065 0.000 0.920 95 S CB -0.318 62.904 63.200 0.036 0.000 0.773 95 S HN 0.441 nan 8.310 nan 0.000 0.529 96 R N 1.753 122.316 120.500 0.105 0.000 2.868 96 R HA 0.309 4.647 4.340 -0.003 0.000 0.289 96 R C -2.317 174.037 176.300 0.091 0.000 1.443 96 R CA -1.926 54.229 56.100 0.091 0.000 1.651 96 R CB 0.429 30.787 30.300 0.097 0.000 1.242 96 R HN 0.318 nan 8.270 nan 0.000 0.621 97 P HA -0.109 nan 4.420 nan 0.000 0.225 97 P C 0.680 177.982 177.300 0.003 0.000 1.148 97 P CA 0.876 63.992 63.100 0.028 0.000 0.779 97 P CB 0.545 32.257 31.700 0.020 0.000 0.780 98 E N -0.118 120.093 120.200 0.018 0.000 2.208 98 E HA -0.079 4.270 4.350 -0.003 0.000 0.193 98 E C 1.736 178.345 176.600 0.014 0.000 0.988 98 E CA 1.621 58.028 56.400 0.012 0.000 0.828 98 E CB -0.667 29.046 29.700 0.022 0.000 0.763 98 E HN 0.397 nan 8.360 nan 0.000 0.478 99 T N -1.991 112.584 114.554 0.034 0.000 3.215 99 T HA 0.065 4.413 4.350 -0.003 0.000 0.254 99 T C 1.672 176.387 174.700 0.025 0.000 1.149 99 T CA 0.161 62.296 62.100 0.058 0.000 1.042 99 T CB 0.238 69.173 68.868 0.111 0.000 0.966 99 T HN -0.114 nan 8.240 nan 0.000 0.534 100 V N 0.447 120.332 119.914 -0.050 0.000 3.085 100 V HA 0.085 4.203 4.120 -0.003 0.000 0.245 100 V C 1.970 177.989 176.094 -0.125 0.000 1.114 100 V CA 0.819 63.020 62.300 -0.164 0.000 1.108 100 V CB 0.503 32.156 31.823 -0.282 0.000 0.798 100 V HN 0.381 nan 8.190 nan 0.000 0.471 101 D N -0.190 120.164 120.400 -0.076 0.000 2.096 101 D HA -0.105 4.534 4.640 -0.003 0.000 0.214 101 D C 2.234 178.515 176.300 -0.031 0.000 0.974 101 D CA 1.804 55.770 54.000 -0.058 0.000 0.890 101 D CB -0.546 40.227 40.800 -0.046 0.000 1.016 101 D HN 0.224 nan 8.370 nan 0.000 0.447 102 S N -0.363 115.326 115.700 -0.019 0.000 2.382 102 S HA -0.115 4.353 4.470 -0.003 0.000 0.228 102 S C 1.856 176.452 174.600 -0.007 0.000 1.027 102 S CA 1.438 59.629 58.200 -0.016 0.000 0.991 102 S CB -0.230 62.959 63.200 -0.018 0.000 0.823 102 S HN 0.322 nan 8.310 nan 0.000 0.469 103 A N 1.007 123.843 122.820 0.027 0.000 1.872 103 A HA 0.150 4.468 4.320 -0.003 0.000 0.214 103 A C 2.098 179.791 177.584 0.182 0.000 1.187 103 A CA 0.930 53.013 52.037 0.077 0.000 0.614 103 A CB -0.691 18.405 19.000 0.160 0.000 0.826 103 A HN 0.517 nan 8.150 nan 0.000 0.442 104 L N -0.381 120.953 121.223 0.185 0.000 2.131 104 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 104 L C 2.800 179.760 176.870 0.150 0.000 1.092 104 L CA 1.593 56.564 54.840 0.218 0.000 0.759 104 L CB -0.449 41.638 42.059 0.047 0.000 0.903 104 L HN 0.433 nan 8.230 nan 0.000 0.435 105 K N 0.421 120.857 120.400 0.060 0.000 2.002 105 K HA -0.198 4.120 4.320 -0.003 0.000 0.209 105 K C 2.102 178.710 176.600 0.013 0.000 1.048 105 K CA 1.514 57.816 56.287 0.026 0.000 0.930 105 K CB -0.212 32.285 32.500 -0.005 0.000 0.714 105 K HN 0.303 nan 8.250 nan 0.000 0.438 106 K N -1.223 119.151 120.400 -0.044 0.000 2.034 106 K HA -0.216 4.102 4.320 -0.003 0.000 0.214 106 K C 2.116 178.637 176.600 -0.133 0.000 1.051 106 K CA 2.552 58.750 56.287 -0.150 0.000 0.931 106 K CB -0.435 31.884 32.500 -0.303 0.000 0.715 106 K HN 0.496 nan 8.250 nan 0.000 0.446 107 W N 0.372 121.702 121.300 0.050 0.000 2.358 107 W HA -0.180 4.478 4.660 -0.003 0.000 0.303 107 W C 2.529 179.077 176.519 0.047 0.000 1.208 107 W CA 0.673 58.059 57.345 0.069 0.000 1.274 107 W CB -0.176 29.331 29.460 0.078 0.000 1.138 107 W HN 0.088 nan 8.180 nan 0.000 0.515 108 R N 0.338 120.978 120.500 0.233 0.000 2.092 108 R HA -0.093 4.245 4.340 -0.003 0.000 0.231 108 R C 1.933 178.283 176.300 0.083 0.000 1.119 108 R CA 2.191 58.367 56.100 0.127 0.000 0.970 108 R CB -1.093 29.256 30.300 0.082 0.000 0.864 108 R HN -0.009 nan 8.270 nan 0.000 0.440 109 T N 0.389 114.982 114.554 0.066 0.000 2.777 109 T HA -0.131 4.217 4.350 -0.003 0.000 0.266 109 T C 1.500 176.242 174.700 0.070 0.000 1.040 109 T CA 1.412 63.538 62.100 0.043 0.000 1.141 109 T CB -0.263 68.612 68.868 0.012 0.000 0.868 109 T HN 0.465 nan 8.240 nan 0.000 0.444 110 E N 0.784 121.042 120.200 0.095 0.000 2.070 110 E HA -0.171 4.177 4.350 -0.003 0.000 0.197 110 E C 2.078 178.806 176.600 0.215 0.000 1.004 110 E CA 1.304 57.807 56.400 0.171 0.000 0.805 110 E CB -0.299 29.532 29.700 0.220 0.000 0.744 110 E HN 0.508 nan 8.360 nan 0.000 0.451 111 I N 0.536 121.174 120.570 0.113 0.000 2.179 111 I HA -0.246 3.922 4.170 -0.003 0.000 0.242 111 I C 2.534 178.662 176.117 0.018 0.000 1.088 111 I CA 0.534 61.778 61.300 -0.094 0.000 1.357 111 I CB -0.272 37.622 38.000 -0.178 0.000 1.051 111 I HN 0.233 nan 8.210 nan 0.000 0.409 112 L N 0.876 122.123 121.223 0.039 0.000 2.012 112 L HA -0.251 4.087 4.340 -0.003 0.000 0.210 112 L C 1.901 178.804 176.870 0.055 0.000 1.073 112 L CA 2.043 56.906 54.840 0.038 0.000 0.748 112 L CB -0.785 41.290 42.059 0.027 0.000 0.891 112 L HN 0.194 nan 8.230 nan 0.000 0.431 113 D N -1.844 118.604 120.400 0.079 0.000 2.218 113 D HA -0.233 4.405 4.640 -0.003 0.000 0.204 113 D C 1.887 178.255 176.300 0.113 0.000 0.976 113 D CA 1.297 55.345 54.000 0.079 0.000 0.853 113 D CB -0.201 40.649 40.800 0.083 0.000 0.939 113 D HN 0.507 nan 8.370 nan 0.000 0.481 114 Y N 0.250 120.604 120.300 0.090 0.000 2.109 114 Y HA -0.062 4.486 4.550 -0.003 0.000 0.285 114 Y C 0.532 176.467 175.900 0.057 0.000 1.131 114 Y CA 0.837 59.010 58.100 0.122 0.000 1.121 114 Y CB 0.257 38.869 38.460 0.254 0.000 0.987 114 Y HN 0.044 nan 8.280 nan 0.000 0.495 115 C N 2.009 121.354 119.300 0.075 0.000 2.947 115 C HA 0.317 4.775 4.460 -0.003 0.000 0.401 115 C C -2.086 172.925 174.990 0.035 0.000 1.019 115 C CA -1.201 57.800 59.018 -0.028 0.000 1.230 115 C CB 1.065 28.790 27.740 -0.026 0.000 1.644 115 C HN 0.389 nan 8.230 nan 0.000 0.523 116 P HA -0.008 nan 4.420 nan 0.000 0.237 116 P C 1.100 178.402 177.300 0.004 0.000 1.178 116 P CA 1.030 64.132 63.100 0.003 0.000 0.766 116 P CB 0.310 32.006 31.700 -0.006 0.000 0.876 117 S N -1.095 114.609 115.700 0.008 0.000 2.527 117 S HA 0.035 4.503 4.470 -0.003 0.000 0.222 117 S C 0.677 175.284 174.600 0.012 0.000 0.985 117 S CA 0.219 58.424 58.200 0.009 0.000 0.921 117 S CB -0.717 62.488 63.200 0.009 0.000 0.772 117 S HN 0.166 nan 8.310 nan 0.000 0.529 118 T N 2.999 117.564 114.554 0.019 0.000 2.834 118 T HA 0.142 4.490 4.350 -0.003 0.000 0.298 118 T C 0.049 174.736 174.700 -0.023 0.000 0.966 118 T CA -0.154 61.946 62.100 -0.001 0.000 1.141 118 T CB 0.545 69.404 68.868 -0.016 0.000 0.905 118 T HN 0.341 nan 8.240 nan 0.000 0.535 119 R N 2.705 123.191 120.500 -0.023 0.000 2.537 119 R HA 0.321 4.659 4.340 -0.003 0.000 0.280 119 R C -1.104 175.175 176.300 -0.036 0.000 1.058 119 R CA -0.126 55.960 56.100 -0.023 0.000 1.057 119 R CB 0.254 30.544 30.300 -0.017 0.000 0.973 119 R HN 0.429 nan 8.270 nan 0.000 0.438 120 V N 6.248 126.147 119.914 -0.026 0.000 2.540 120 V HA 0.375 4.494 4.120 -0.003 0.000 0.302 120 V C -0.903 175.183 176.094 -0.013 0.000 1.035 120 V CA -0.949 61.336 62.300 -0.025 0.000 0.873 120 V CB 1.606 33.420 31.823 -0.014 0.000 0.992 120 V HN 0.557 nan 8.190 nan 0.000 0.428 121 L N 5.112 126.322 121.223 -0.022 0.000 2.322 121 L HA 0.583 4.921 4.340 -0.003 0.000 0.281 121 L C -0.468 176.403 176.870 0.002 0.000 1.014 121 L CA -0.525 54.300 54.840 -0.024 0.000 0.815 121 L CB 1.453 43.468 42.059 -0.074 0.000 1.247 121 L HN 0.517 nan 8.230 nan 0.000 0.421 122 L N 4.991 126.251 121.223 0.061 0.000 2.264 122 L HA 0.560 4.899 4.340 -0.003 0.000 0.289 122 L C -0.742 176.184 176.870 0.094 0.000 1.044 122 L CA 0.131 55.073 54.840 0.171 0.000 0.807 122 L CB 0.572 42.819 42.059 0.315 0.000 1.192 122 L HN 0.285 nan 8.230 nan 0.000 0.425 123 I N 5.182 125.767 120.570 0.025 0.000 2.410 123 I HA 0.399 4.567 4.170 -0.003 0.000 0.286 123 I C 0.639 176.567 176.117 -0.315 0.000 1.009 123 I CA -0.446 60.737 61.300 -0.195 0.000 1.111 123 I CB 1.051 38.918 38.000 -0.222 0.000 1.262 123 I HN 0.669 nan 8.210 nan 0.000 0.443 124 G N 5.196 113.724 108.800 -0.453 0.000 2.372 124 G HA2 0.473 4.431 3.960 -0.003 0.000 0.283 124 G HA3 0.473 4.431 3.960 -0.003 0.000 0.283 124 G C -0.567 174.092 174.900 -0.401 0.000 1.177 124 G CA -0.092 44.600 45.100 -0.680 0.000 0.842 124 G HN 0.675 nan 8.290 nan 0.000 0.503 125 C N 1.069 120.139 119.300 -0.383 0.000 2.529 125 C HA 0.665 5.123 4.460 -0.003 0.000 0.329 125 C C 0.420 175.352 174.990 -0.097 0.000 1.194 125 C CA -0.840 58.071 59.018 -0.178 0.000 1.779 125 C CB 1.457 29.114 27.740 -0.139 0.000 2.322 125 C HN 0.965 nan 8.230 nan 0.000 0.500 126 K N -0.180 120.208 120.400 -0.020 0.000 3.161 126 K HA -0.180 4.138 4.320 -0.003 0.000 0.270 126 K C 0.883 177.502 176.600 0.032 0.000 1.115 126 K CA 0.787 57.091 56.287 0.027 0.000 0.789 126 K CB -2.038 30.473 32.500 0.020 0.000 1.256 126 K HN 1.038 nan 8.250 nan 0.000 0.492 127 T N -1.642 112.928 114.554 0.027 0.000 3.007 127 T HA -0.169 4.179 4.350 -0.003 0.000 0.270 127 T C 1.490 176.220 174.700 0.050 0.000 1.107 127 T CA 1.408 63.534 62.100 0.043 0.000 1.118 127 T CB -0.230 68.664 68.868 0.043 0.000 0.889 127 T HN 0.495 nan 8.240 nan 0.000 0.506 128 D N 1.621 122.057 120.400 0.059 0.000 2.263 128 D HA -0.117 4.521 4.640 -0.003 0.000 0.208 128 D C 1.920 178.263 176.300 0.071 0.000 0.971 128 D CA 0.627 54.669 54.000 0.070 0.000 0.867 128 D CB -0.387 40.484 40.800 0.118 0.000 0.929 128 D HN 0.427 nan 8.370 nan 0.000 0.492 129 L N -0.042 121.219 121.223 0.064 0.000 2.478 129 L HA 0.040 4.379 4.340 -0.003 0.000 0.223 129 L C 2.754 179.649 176.870 0.042 0.000 1.140 129 L CA 0.093 54.962 54.840 0.048 0.000 0.842 129 L CB -0.258 41.823 42.059 0.037 0.000 0.953 129 L HN -0.074 nan 8.230 nan 0.000 0.452 130 R N 0.068 120.597 120.500 0.047 0.000 2.105 130 R HA -0.149 4.189 4.340 -0.003 0.000 0.239 130 R C 1.903 178.224 176.300 0.034 0.000 1.135 130 R CA 1.996 58.123 56.100 0.045 0.000 0.967 130 R CB -0.161 30.171 30.300 0.054 0.000 0.861 130 R HN 0.433 nan 8.270 nan 0.000 0.442 131 T N -3.100 111.473 114.554 0.032 0.000 3.054 131 T HA 0.061 4.409 4.350 -0.003 0.000 0.255 131 T C -0.030 174.685 174.700 0.025 0.000 1.035 131 T CA -0.428 61.687 62.100 0.025 0.000 0.941 131 T CB 0.180 69.061 68.868 0.022 0.000 1.026 131 T HN -0.025 nan 8.240 nan 0.000 0.533 132 D N 0.920 121.337 120.400 0.028 0.000 2.348 132 D HA 0.234 4.872 4.640 -0.003 0.000 0.253 132 D C 1.047 177.356 176.300 0.014 0.000 1.161 132 D CA -0.559 53.457 54.000 0.026 0.000 0.876 132 D CB 0.908 41.726 40.800 0.030 0.000 1.160 132 D HN -0.053 nan 8.370 nan 0.000 0.459 133 L N 3.328 124.558 121.223 0.012 0.000 2.072 133 L HA -0.074 4.264 4.340 -0.003 0.000 0.205 133 L C 2.078 178.946 176.870 -0.004 0.000 1.079 133 L CA 1.443 56.286 54.840 0.004 0.000 0.752 133 L CB -0.649 41.415 42.059 0.008 0.000 0.906 133 L HN 0.473 nan 8.230 nan 0.000 0.436 134 S N -0.983 114.717 115.700 0.000 0.000 2.359 134 S HA -0.238 4.230 4.470 -0.003 0.000 0.223 134 S C 1.827 176.415 174.600 -0.021 0.000 1.039 134 S CA 1.998 60.195 58.200 -0.005 0.000 1.042 134 S CB -0.756 62.446 63.200 0.003 0.000 0.915 134 S HN 0.576 nan 8.310 nan 0.000 0.439 135 T N 3.034 117.580 114.554 -0.014 0.000 2.684 135 T HA -0.061 4.287 4.350 -0.003 0.000 0.267 135 T C 1.805 176.483 174.700 -0.037 0.000 1.036 135 T CA 1.253 63.342 62.100 -0.018 0.000 1.148 135 T CB -0.610 68.257 68.868 -0.001 0.000 0.863 135 T HN 0.217 nan 8.240 nan 0.000 0.436 136 L N 0.028 121.234 121.223 -0.028 0.000 2.012 136 L HA -0.142 4.196 4.340 -0.003 0.000 0.210 136 L C 2.771 179.596 176.870 -0.076 0.000 1.073 136 L CA 1.549 56.367 54.840 -0.036 0.000 0.748 136 L CB -0.505 41.543 42.059 -0.018 0.000 0.891 136 L HN 0.315 nan 8.230 nan 0.000 0.431 137 M N -1.126 118.423 119.600 -0.085 0.000 2.123 137 M HA -0.202 4.276 4.480 -0.003 0.000 0.263 137 M C 2.282 178.387 176.300 -0.324 0.000 1.069 137 M CA 1.527 56.749 55.300 -0.130 0.000 1.133 137 M CB -0.485 32.076 32.600 -0.064 0.000 1.356 137 M HN 0.221 nan 8.290 nan 0.000 0.415 138 E N 1.121 121.153 120.200 -0.280 0.000 2.097 138 E HA -0.223 4.125 4.350 -0.003 0.000 0.196 138 E C 1.879 178.205 176.600 -0.457 0.000 1.000 138 E CA 1.337 57.505 56.400 -0.387 0.000 0.804 138 E CB -0.063 29.573 29.700 -0.107 0.000 0.740 138 E HN 0.502 nan 8.360 nan 0.000 0.454 139 L N -0.010 121.075 121.223 -0.231 0.000 2.240 139 L HA -0.055 4.283 4.340 -0.003 0.000 0.211 139 L C 2.888 179.682 176.870 -0.126 0.000 1.106 139 L CA 0.773 55.537 54.840 -0.127 0.000 0.793 139 L CB -0.352 41.674 42.059 -0.054 0.000 0.927 139 L HN 0.221 nan 8.230 nan 0.000 0.446 140 S N 0.509 116.105 115.700 -0.173 0.000 2.383 140 S HA -0.236 4.233 4.470 -0.003 0.000 0.227 140 S C 1.783 176.365 174.600 -0.030 0.000 1.026 140 S CA 1.694 59.840 58.200 -0.090 0.000 0.981 140 S CB -0.584 62.571 63.200 -0.075 0.000 0.818 140 S HN 0.659 nan 8.310 nan 0.000 0.472 141 H N -0.016 119.060 119.070 0.010 0.000 2.547 141 H HA 0.359 4.913 4.556 -0.003 0.000 0.266 141 H C 1.204 176.538 175.328 0.008 0.000 0.988 141 H CA 0.465 56.518 56.048 0.009 0.000 1.147 141 H CB -0.457 29.310 29.762 0.009 0.000 1.365 141 H HN 0.605 nan 8.280 nan 0.000 0.589 142 Q N 0.426 120.329 119.800 0.173 0.000 2.360 142 Q HA 0.169 4.508 4.340 -0.003 0.000 0.202 142 Q C 0.535 176.569 176.000 0.056 0.000 0.915 142 Q CA 0.522 56.392 55.803 0.111 0.000 0.943 142 Q CB 0.438 29.223 28.738 0.079 0.000 1.064 142 Q HN 0.659 nan 8.270 nan 0.000 0.511 143 K N 0.467 120.895 120.400 0.046 0.000 3.117 143 K HA -0.250 4.068 4.320 -0.003 0.000 0.269 143 K C -0.318 176.289 176.600 0.012 0.000 1.098 143 K CA 1.614 57.916 56.287 0.025 0.000 0.785 143 K CB -2.725 29.790 32.500 0.025 0.000 1.242 143 K HN 0.519 nan 8.250 nan 0.000 0.491 144 Q N -1.931 117.871 119.800 0.004 0.000 2.605 144 Q HA 0.912 5.251 4.340 -0.003 0.000 0.296 144 Q C -0.531 175.465 176.000 -0.007 0.000 1.056 144 Q CA -0.403 55.400 55.803 -0.000 0.000 0.778 144 Q CB 2.543 31.284 28.738 0.005 0.000 1.497 144 Q HN 1.182 nan 8.270 nan 0.000 0.443 145 A N 0.690 123.511 122.820 0.000 0.000 2.606 145 A HA 0.737 5.056 4.320 -0.003 0.000 0.293 145 A C -2.808 174.788 177.584 0.020 0.000 1.082 145 A CA -1.361 50.679 52.037 0.004 0.000 0.685 145 A CB 1.051 20.055 19.000 0.006 0.000 1.284 145 A HN 0.399 nan 8.150 nan 0.000 0.408 146 P HA 0.134 nan 4.420 nan 0.000 0.267 146 P C -0.332 177.008 177.300 0.067 0.000 1.201 146 P CA -0.021 63.111 63.100 0.054 0.000 0.775 146 P CB 0.244 31.976 31.700 0.053 0.000 0.854 147 I N 1.588 122.222 120.570 0.107 0.000 2.517 147 I HA -0.004 4.164 4.170 -0.003 0.000 0.285 147 I C 1.287 177.471 176.117 0.112 0.000 1.106 147 I CA 0.509 61.876 61.300 0.111 0.000 1.402 147 I CB -0.266 37.872 38.000 0.231 0.000 1.399 147 I HN 0.420 nan 8.210 nan 0.000 0.535 148 S N 6.415 122.153 115.700 0.065 0.000 2.624 148 S HA 0.084 4.552 4.470 -0.003 0.000 0.263 148 S C 1.108 175.764 174.600 0.094 0.000 1.287 148 S CA -0.318 57.938 58.200 0.092 0.000 0.990 148 S CB 0.884 64.126 63.200 0.070 0.000 0.950 148 S HN 0.573 nan 8.310 nan 0.000 0.561 149 Y N 1.635 121.982 120.300 0.078 0.000 2.151 149 Y HA -0.165 4.384 4.550 -0.003 0.000 0.284 149 Y C 2.070 177.980 175.900 0.017 0.000 1.166 149 Y CA 2.518 60.697 58.100 0.132 0.000 1.163 149 Y CB -0.643 37.904 38.460 0.144 0.000 0.974 149 Y HN 0.824 nan 8.280 nan 0.000 0.511 150 E N 0.233 120.428 120.200 -0.008 0.000 2.051 150 E HA -0.245 4.104 4.350 -0.003 0.000 0.192 150 E C 2.179 178.660 176.600 -0.199 0.000 0.991 150 E CA 1.950 58.298 56.400 -0.087 0.000 0.799 150 E CB -0.409 29.305 29.700 0.023 0.000 0.748 150 E HN 0.622 nan 8.360 nan 0.000 0.449 151 Q N -0.205 119.492 119.800 -0.172 0.000 2.084 151 Q HA -0.078 4.261 4.340 -0.003 0.000 0.202 151 Q C 2.352 178.132 176.000 -0.367 0.000 0.978 151 Q CA 1.387 57.067 55.803 -0.204 0.000 0.844 151 Q CB -0.442 28.217 28.738 -0.132 0.000 0.898 151 Q HN 0.434 nan 8.270 nan 0.000 0.426 152 G N 0.352 108.796 108.800 -0.594 0.000 2.469 152 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.219 152 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.219 152 G C 1.434 175.756 174.900 -0.963 0.000 1.150 152 G CA 1.176 45.521 45.100 -1.259 0.000 0.763 152 G HN 0.413 nan 8.290 nan 0.000 0.561 153 C N 0.774 119.666 119.300 -0.680 0.000 2.440 153 C HA 0.259 4.717 4.460 -0.003 0.000 0.278 153 C C 3.523 178.391 174.990 -0.202 0.000 1.295 153 C CA 0.651 59.476 59.018 -0.322 0.000 1.738 153 C CB -0.942 26.631 27.740 -0.278 0.000 1.987 153 C HN 0.578 nan 8.230 nan 0.000 0.492 154 A N 0.657 123.350 122.820 -0.211 0.000 1.898 154 A HA -0.074 4.244 4.320 -0.003 0.000 0.216 154 A C 1.988 179.487 177.584 -0.142 0.000 1.181 154 A CA 1.435 53.386 52.037 -0.143 0.000 0.620 154 A CB -0.557 18.367 19.000 -0.126 0.000 0.819 154 A HN 0.584 nan 8.150 nan 0.000 0.442 155 I N -0.106 120.345 120.570 -0.198 0.000 2.286 155 I HA -0.273 3.895 4.170 -0.003 0.000 0.248 155 I C 2.943 178.991 176.117 -0.115 0.000 1.115 155 I CA 0.983 62.172 61.300 -0.184 0.000 1.392 155 I CB -0.327 37.499 38.000 -0.290 0.000 1.065 155 I HN 0.348 nan 8.210 nan 0.000 0.418 156 A N 0.686 123.451 122.820 -0.091 0.000 1.908 156 A HA -0.270 4.048 4.320 -0.003 0.000 0.218 156 A C 2.423 179.998 177.584 -0.015 0.000 1.181 156 A CA 1.891 53.924 52.037 -0.006 0.000 0.627 156 A CB -0.551 18.483 19.000 0.056 0.000 0.818 156 A HN 0.337 nan 8.150 nan 0.000 0.445 157 K N -0.097 120.281 120.400 -0.036 0.000 2.026 157 K HA -0.231 4.088 4.320 -0.003 0.000 0.208 157 K C 2.317 178.900 176.600 -0.028 0.000 1.048 157 K CA 1.804 58.075 56.287 -0.028 0.000 0.929 157 K CB -0.210 32.269 32.500 -0.035 0.000 0.713 157 K HN 0.809 nan 8.250 nan 0.000 0.439 158 Q N 0.063 119.838 119.800 -0.042 0.000 2.435 158 Q HA -0.057 4.281 4.340 -0.003 0.000 0.207 158 Q C 1.390 177.373 176.000 -0.028 0.000 0.956 158 Q CA 0.677 56.457 55.803 -0.037 0.000 0.917 158 Q CB 0.100 28.809 28.738 -0.048 0.000 0.997 158 Q HN 0.326 nan 8.270 nan 0.000 0.497 159 L N 0.474 121.682 121.223 -0.024 0.000 2.628 159 L HA 0.344 4.682 4.340 -0.003 0.000 0.229 159 L C 0.852 177.724 176.870 0.003 0.000 1.137 159 L CA 0.201 55.037 54.840 -0.006 0.000 0.909 159 L CB 0.169 42.228 42.059 0.001 0.000 1.137 159 L HN 0.449 nan 8.230 nan 0.000 0.470 160 G N 1.170 109.969 108.800 -0.002 0.000 2.273 160 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.280 160 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.280 160 G C 0.330 175.234 174.900 0.007 0.000 1.047 160 G CA 0.279 45.380 45.100 0.002 0.000 0.869 160 G HN 0.505 nan 8.290 nan 0.000 0.502 161 A N -0.686 122.143 122.820 0.014 0.000 2.316 161 A HA 0.712 5.030 4.320 -0.003 0.000 0.284 161 A C 1.136 178.732 177.584 0.020 0.000 1.115 161 A CA 0.405 52.456 52.037 0.023 0.000 0.812 161 A CB 0.502 19.530 19.000 0.047 0.000 1.064 161 A HN 0.438 nan 8.150 nan 0.000 0.489 162 E N 0.490 120.698 120.200 0.014 0.000 2.274 162 E HA 0.053 4.401 4.350 -0.003 0.000 0.194 162 E C 0.101 176.713 176.600 0.021 0.000 0.996 162 E CA 0.867 57.274 56.400 0.012 0.000 0.840 162 E CB 0.155 29.857 29.700 0.003 0.000 0.772 162 E HN 0.636 nan 8.360 nan 0.000 0.491 163 I N -1.110 119.479 120.570 0.031 0.000 2.947 163 I HA 0.192 4.360 4.170 -0.003 0.000 0.301 163 I C -1.943 174.230 176.117 0.094 0.000 1.453 163 I CA -1.072 60.257 61.300 0.048 0.000 0.984 163 I CB 1.992 40.001 38.000 0.015 0.000 1.333 163 I HN -0.195 nan 8.210 nan 0.000 0.475 164 Y N 6.532 126.819 120.300 -0.021 0.000 2.331 164 Y HA 0.751 5.299 4.550 -0.003 0.000 0.338 164 Y C -1.659 174.250 175.900 0.015 0.000 0.992 164 Y CA -0.490 57.597 58.100 -0.021 0.000 1.121 164 Y CB 1.057 39.467 38.460 -0.083 0.000 1.184 164 Y HN 0.355 nan 8.280 nan 0.000 0.469 165 L N 6.145 126.969 121.223 -0.665 0.000 2.354 165 L HA 0.644 4.982 4.340 -0.003 0.000 0.264 165 L C -1.017 175.381 176.870 -0.786 0.000 1.008 165 L CA -0.938 53.580 54.840 -0.538 0.000 0.819 165 L CB 2.502 44.377 42.059 -0.307 0.000 1.339 165 L HN 0.732 nan 8.230 nan 0.000 0.420 166 E N 0.464 120.389 120.200 -0.458 0.000 2.433 166 E HA 0.869 5.217 4.350 -0.003 0.000 0.278 166 E C -1.015 175.493 176.600 -0.153 0.000 0.976 166 E CA -0.996 55.209 56.400 -0.325 0.000 0.793 166 E CB 2.722 32.310 29.700 -0.186 0.000 1.311 166 E HN 0.637 nan 8.360 nan 0.000 0.460 167 G N -0.226 108.510 108.800 -0.107 0.000 2.548 167 G HA2 0.477 4.435 3.960 -0.003 0.000 0.301 167 G HA3 0.477 4.435 3.960 -0.003 0.000 0.301 167 G C -1.604 173.283 174.900 -0.023 0.000 1.349 167 G CA -0.364 44.704 45.100 -0.053 0.000 0.792 167 G HN 0.483 nan 8.290 nan 0.000 0.481 168 S N -0.997 114.703 115.700 0.001 0.000 2.721 168 S HA 0.560 5.029 4.470 -0.003 0.000 0.264 168 S C 1.009 175.634 174.600 0.042 0.000 1.161 168 S CA 0.649 58.867 58.200 0.031 0.000 1.113 168 S CB 0.882 64.095 63.200 0.022 0.000 1.079 168 S HN 1.677 nan 8.310 nan 0.000 0.479 169 A N 4.214 127.094 122.820 0.101 0.000 1.969 169 A HA 0.064 4.382 4.320 -0.003 0.000 0.218 169 A C 1.557 179.181 177.584 0.067 0.000 1.169 169 A CA 1.179 53.305 52.037 0.148 0.000 0.635 169 A CB -0.724 18.430 19.000 0.256 0.000 0.810 169 A HN 0.925 nan 8.150 nan 0.000 0.445 170 F N 1.186 121.014 119.950 -0.203 0.000 2.206 170 F HA -0.144 4.381 4.527 -0.003 0.000 0.298 170 F C 2.383 177.942 175.800 -0.403 0.000 1.090 170 F CA 1.908 59.515 58.000 -0.656 0.000 1.323 170 F CB 0.244 38.996 39.000 -0.413 0.000 1.028 170 F HN 0.333 nan 8.300 nan 0.000 0.492 171 T N -4.019 110.324 114.554 -0.353 0.000 2.985 171 T HA 0.194 4.543 4.350 -0.003 0.000 0.254 171 T C 0.490 175.062 174.700 -0.213 0.000 1.021 171 T CA 0.293 62.157 62.100 -0.393 0.000 0.957 171 T CB 0.201 68.909 68.868 -0.268 0.000 1.047 171 T HN 0.079 nan 8.240 nan 0.000 0.511 172 S N 0.727 116.351 115.700 -0.126 0.000 2.423 172 S HA 0.286 4.754 4.470 -0.003 0.000 0.213 172 S C 0.449 175.040 174.600 -0.016 0.000 1.131 172 S CA -0.530 57.629 58.200 -0.067 0.000 1.155 172 S CB 1.313 64.484 63.200 -0.048 0.000 1.202 172 S HN 0.408 nan 8.310 nan 0.000 0.441 173 E N 3.872 124.072 120.200 0.000 0.000 2.118 173 E HA -0.217 4.131 4.350 -0.003 0.000 0.195 173 E C 1.836 178.528 176.600 0.153 0.000 0.992 173 E CA 1.783 58.230 56.400 0.079 0.000 0.804 173 E CB -0.048 29.707 29.700 0.091 0.000 0.741 173 E HN 0.801 nan 8.360 nan 0.000 0.458 174 K N 0.448 120.901 120.400 0.088 0.000 2.211 174 K HA -0.101 4.218 4.320 -0.003 0.000 0.203 174 K C 2.192 178.841 176.600 0.082 0.000 1.050 174 K CA 1.509 57.850 56.287 0.090 0.000 0.945 174 K CB -0.246 32.265 32.500 0.018 0.000 0.732 174 K HN 0.118 nan 8.250 nan 0.000 0.451 175 S N 1.297 117.022 115.700 0.043 0.000 2.383 175 S HA -0.138 4.331 4.470 -0.003 0.000 0.229 175 S C 2.009 176.634 174.600 0.042 0.000 1.030 175 S CA 0.949 59.161 58.200 0.021 0.000 1.002 175 S CB -0.364 62.833 63.200 -0.005 0.000 0.829 175 S HN 0.246 nan 8.310 nan 0.000 0.467 176 I N 2.265 122.879 120.570 0.073 0.000 2.233 176 I HA -0.061 4.107 4.170 -0.003 0.000 0.243 176 I C 2.661 178.867 176.117 0.149 0.000 1.093 176 I CA 1.277 62.635 61.300 0.096 0.000 1.380 176 I CB -1.925 36.101 38.000 0.044 0.000 1.067 176 I HN 0.410 nan 8.210 nan 0.000 0.413 177 H N -0.115 119.020 119.070 0.108 0.000 2.422 177 H HA -0.121 4.433 4.556 -0.003 0.000 0.298 177 H C 2.481 177.874 175.328 0.108 0.000 1.098 177 H CA 1.715 57.826 56.048 0.105 0.000 1.315 177 H CB 0.057 29.841 29.762 0.037 0.000 1.382 177 H HN 0.240 nan 8.280 nan 0.000 0.523 178 S N 0.363 116.162 115.700 0.166 0.000 2.356 178 S HA -0.104 4.364 4.470 -0.003 0.000 0.223 178 S C 2.335 176.952 174.600 0.029 0.000 1.032 178 S CA 0.725 58.972 58.200 0.078 0.000 1.005 178 S CB -0.275 62.945 63.200 0.034 0.000 0.867 178 S HN 0.248 nan 8.310 nan 0.000 0.449 179 I N 0.218 120.780 120.570 -0.014 0.000 2.151 179 I HA -0.236 3.933 4.170 -0.003 0.000 0.243 179 I C 1.853 177.825 176.117 -0.242 0.000 1.080 179 I CA 1.715 62.907 61.300 -0.179 0.000 1.339 179 I CB -0.375 37.435 38.000 -0.316 0.000 1.039 179 I HN 0.323 nan 8.210 nan 0.000 0.409 180 F N 0.143 120.064 119.950 -0.047 0.000 2.293 180 F HA -0.027 4.498 4.527 -0.003 0.000 0.297 180 F C 2.619 178.413 175.800 -0.009 0.000 1.089 180 F CA 0.800 58.777 58.000 -0.038 0.000 1.377 180 F CB -0.392 38.570 39.000 -0.064 0.000 1.051 180 F HN -0.155 nan 8.300 nan 0.000 0.511 181 R N -0.188 120.407 120.500 0.158 0.000 2.073 181 R HA -0.132 4.207 4.340 -0.003 0.000 0.234 181 R C 2.118 178.446 176.300 0.046 0.000 1.134 181 R CA 2.044 58.203 56.100 0.098 0.000 0.952 181 R CB -0.985 29.367 30.300 0.086 0.000 0.850 181 R HN 0.197 nan 8.270 nan 0.000 0.433 182 T N 0.908 115.469 114.554 0.012 0.000 2.708 182 T HA -0.154 4.194 4.350 -0.003 0.000 0.266 182 T C 1.926 176.611 174.700 -0.025 0.000 1.037 182 T CA 1.427 63.519 62.100 -0.013 0.000 1.146 182 T CB -0.318 68.529 68.868 -0.036 0.000 0.865 182 T HN 0.390 nan 8.240 nan 0.000 0.435 183 A N 1.404 124.188 122.820 -0.060 0.000 1.917 183 A HA -0.163 4.155 4.320 -0.003 0.000 0.219 183 A C 2.601 180.183 177.584 -0.003 0.000 1.182 183 A CA 2.224 54.222 52.037 -0.065 0.000 0.633 183 A CB -0.911 18.004 19.000 -0.142 0.000 0.819 183 A HN 0.464 nan 8.150 nan 0.000 0.448 184 S N -0.679 115.041 115.700 0.034 0.000 2.387 184 S HA -0.080 4.388 4.470 -0.003 0.000 0.226 184 S C 2.003 176.621 174.600 0.031 0.000 1.026 184 S CA 1.529 59.758 58.200 0.049 0.000 0.972 184 S CB -0.362 62.881 63.200 0.072 0.000 0.814 184 S HN 0.579 nan 8.310 nan 0.000 0.477 185 M N 0.911 120.525 119.600 0.024 0.000 2.117 185 M HA -0.079 4.399 4.480 -0.003 0.000 0.262 185 M C 1.941 178.248 176.300 0.011 0.000 1.065 185 M CA 1.388 56.699 55.300 0.017 0.000 1.114 185 M CB -0.686 31.923 32.600 0.014 0.000 1.361 185 M HN 0.263 nan 8.290 nan 0.000 0.408 186 L N -0.835 120.391 121.223 0.005 0.000 2.131 186 L HA -0.236 4.102 4.340 -0.003 0.000 0.210 186 L C 2.446 179.319 176.870 0.004 0.000 1.092 186 L CA 0.893 55.734 54.840 0.001 0.000 0.759 186 L CB -0.596 41.458 42.059 -0.009 0.000 0.903 186 L HN 0.440 nan 8.230 nan 0.000 0.435 187 C N -0.923 118.382 119.300 0.009 0.000 2.464 187 C HA 0.213 4.671 4.460 -0.003 0.000 0.278 187 C C 1.393 176.393 174.990 0.015 0.000 1.375 187 C CA 0.006 59.032 59.018 0.012 0.000 1.761 187 C CB -1.121 26.630 27.740 0.018 0.000 1.944 187 C HN 0.339 nan 8.230 nan 0.000 0.509 188 L N 0.000 121.234 121.223 0.018 0.000 2.949 188 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 188 L CA 0.000 54.851 54.840 0.018 0.000 0.813 188 L CB 0.000 42.072 42.059 0.021 0.000 0.961 188 L HN 0.000 nan 8.230 nan 0.000 0.502