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 1zcc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKIVSHRGA NRFAPENTFA AADLALQQGA DYIELDVRES ADGVLYVIHD DATA SEQUENCE ETLDRTTNGT GPVGHMLSSE IDTLDAGGWF DDRFKGAIVP RLDAYLEHLR DATA SEQUENCE GRAGVYIELK YCDPAKVAAL VRHLGMVRDT FYFSFSEEMR QGLQSIAPEF DATA SEQUENCE RRMMTLDIAK SPSLVGAVHH ASIIEITPAQ MRRPGIIEAS RKAGLEIMVY DATA SEQUENCE YGGDDMAVHR EIATSDVDYI NLDRPDLFAA VRSGMAELLL 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 T N 3.072 117.675 114.554 0.082 0.000 2.902 2 T HA 0.363 4.713 4.350 -0.000 0.000 0.301 2 T C 0.330 175.051 174.700 0.034 0.000 1.012 2 T CA 0.308 62.439 62.100 0.052 0.000 1.151 2 T CB -0.123 68.860 68.868 0.191 0.000 0.946 2 T HN 0.671 nan 8.240 nan 0.000 0.542 3 K N 2.456 122.765 120.400 -0.153 0.000 2.144 3 K HA 0.458 4.778 4.320 -0.000 0.000 0.270 3 K C -0.127 176.461 176.600 -0.019 0.000 1.005 3 K CA -0.474 55.764 56.287 -0.082 0.000 0.932 3 K CB 0.979 33.345 32.500 -0.223 0.000 1.021 3 K HN 0.509 nan 8.250 nan 0.000 0.462 4 I N 2.551 123.179 120.570 0.096 0.000 2.336 4 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 4 I C -0.615 175.619 176.117 0.195 0.000 0.991 4 I CA -0.950 60.399 61.300 0.082 0.000 1.227 4 I CB 1.628 39.707 38.000 0.131 0.000 1.366 4 I HN 0.169 nan 8.210 nan 0.000 0.466 5 V N 5.402 125.415 119.914 0.166 0.000 2.313 5 V HA 0.150 4.270 4.120 -0.000 0.000 0.278 5 V C 0.344 176.560 176.094 0.204 0.000 1.017 5 V CA -0.403 62.043 62.300 0.244 0.000 0.823 5 V CB 1.424 33.389 31.823 0.237 0.000 1.010 5 V HN 0.776 nan 8.190 nan 0.000 0.443 6 S N 4.738 120.560 115.700 0.203 0.000 2.414 6 S HA 0.125 4.595 4.470 -0.000 0.000 0.290 6 S C 0.320 175.040 174.600 0.200 0.000 1.160 6 S CA -0.430 57.873 58.200 0.172 0.000 1.069 6 S CB -0.384 62.896 63.200 0.133 0.000 1.012 6 S HN 0.828 nan 8.310 nan 0.000 0.510 7 H N 6.468 125.591 119.070 0.089 0.000 3.276 7 H HA 0.013 4.569 4.556 -0.000 0.000 0.247 7 H C 0.885 176.255 175.328 0.070 0.000 0.991 7 H CA 0.186 56.291 56.048 0.095 0.000 1.431 7 H CB 0.005 29.817 29.762 0.082 0.000 1.548 7 H HN 0.842 nan 8.280 nan 0.000 0.513 8 R N 2.603 123.058 120.500 -0.075 0.000 3.301 8 R HA -0.207 4.133 4.340 -0.000 0.000 0.249 8 R C 0.408 176.683 176.300 -0.040 0.000 0.964 8 R CA 0.628 56.661 56.100 -0.111 0.000 0.653 8 R CB -2.734 27.418 30.300 -0.246 0.000 1.043 8 R HN 0.948 nan 8.270 nan 0.000 0.454 9 G N -0.538 108.280 108.800 0.031 0.000 2.855 9 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.352 9 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.352 9 G C 0.263 175.184 174.900 0.035 0.000 1.415 9 G CA 0.258 45.381 45.100 0.039 0.000 0.871 9 G HN 1.384 nan 8.290 nan 0.000 0.543 10 A N 0.852 123.698 122.820 0.043 0.000 3.052 10 A HA 0.331 4.651 4.320 -0.000 0.000 0.266 10 A C 1.831 179.436 177.584 0.035 0.000 1.855 10 A CA 0.964 53.053 52.037 0.087 0.000 1.473 10 A CB -0.945 18.131 19.000 0.125 0.000 1.038 10 A HN 1.300 nan 8.150 nan 0.000 0.619 11 N N 0.786 119.485 118.700 -0.001 0.000 2.430 11 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 11 N C 0.821 176.331 175.510 0.001 0.000 1.032 11 N CA 0.694 53.718 53.050 -0.044 0.000 0.893 11 N CB -0.082 38.398 38.487 -0.011 0.000 0.957 11 N HN 0.471 nan 8.380 nan 0.000 0.442 12 R N -0.234 120.249 120.500 -0.029 0.000 2.236 12 R HA 0.082 4.422 4.340 -0.000 0.000 0.208 12 R C 0.427 176.428 176.300 -0.498 0.000 1.036 12 R CA 0.408 56.352 56.100 -0.260 0.000 1.001 12 R CB -0.545 29.493 30.300 -0.437 0.000 0.896 12 R HN 0.369 nan 8.270 nan 0.000 0.464 13 F N -1.075 118.963 119.950 0.147 0.000 2.825 13 F HA 0.523 5.050 4.527 -0.000 0.000 0.322 13 F C 0.281 175.977 175.800 -0.172 0.000 1.127 13 F CA -0.418 57.694 58.000 0.188 0.000 1.164 13 F CB 0.859 39.931 39.000 0.119 0.000 1.101 13 F HN -0.134 nan 8.300 nan 0.000 0.529 14 A N -0.331 122.057 122.820 -0.720 0.000 2.605 14 A HA 0.674 4.994 4.320 -0.000 0.000 0.294 14 A C -3.047 173.535 177.584 -1.670 0.000 1.062 14 A CA -1.641 49.542 52.037 -1.424 0.000 0.682 14 A CB 0.847 19.469 19.000 -0.629 0.000 1.278 14 A HN -0.154 nan 8.150 nan 0.000 0.410 15 P HA 0.155 nan 4.420 nan 0.000 0.262 15 P C -0.178 176.942 177.300 -0.301 0.000 1.199 15 P CA 0.405 63.011 63.100 -0.825 0.000 0.763 15 P CB 0.225 31.571 31.700 -0.589 0.000 0.790 16 E N 3.080 123.262 120.200 -0.031 0.000 2.467 16 E HA -0.133 4.217 4.350 -0.000 0.000 0.264 16 E C -0.437 176.149 176.600 -0.024 0.000 1.020 16 E CA -0.358 56.029 56.400 -0.023 0.000 0.945 16 E CB -0.511 29.200 29.700 0.019 0.000 0.942 16 E HN 0.368 nan 8.360 nan 0.000 0.449 17 N N 0.599 119.263 118.700 -0.059 0.000 2.642 17 N HA -0.187 4.553 4.740 -0.000 0.000 0.269 17 N C -1.412 174.024 175.510 -0.124 0.000 1.073 17 N CA 0.922 53.904 53.050 -0.114 0.000 0.748 17 N CB -0.574 37.832 38.487 -0.135 0.000 0.894 17 N HN 0.585 nan 8.380 nan 0.000 0.548 18 T N -0.734 113.789 114.554 -0.051 0.000 2.889 18 T HA 0.320 4.670 4.350 -0.000 0.000 0.315 18 T C 0.534 175.302 174.700 0.113 0.000 1.291 18 T CA -0.648 61.450 62.100 -0.003 0.000 1.028 18 T CB 0.743 69.590 68.868 -0.035 0.000 1.235 18 T HN 0.142 nan 8.240 nan 0.000 0.491 19 F N 1.640 121.712 119.950 0.203 0.000 2.250 19 F HA -0.043 4.484 4.527 -0.000 0.000 0.301 19 F C 2.514 178.354 175.800 0.068 0.000 1.077 19 F CA 1.563 59.652 58.000 0.147 0.000 1.348 19 F CB -0.143 38.864 39.000 0.011 0.000 1.040 19 F HN 0.711 nan 8.300 nan 0.000 0.509 20 A N -0.132 122.804 122.820 0.193 0.000 1.872 20 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 20 A C 2.384 179.974 177.584 0.011 0.000 1.187 20 A CA 1.450 53.549 52.037 0.102 0.000 0.614 20 A CB -1.258 17.783 19.000 0.067 0.000 0.826 20 A HN 0.278 nan 8.150 nan 0.000 0.442 21 A N -0.315 122.458 122.820 -0.078 0.000 2.019 21 A HA 0.199 4.519 4.320 -0.000 0.000 0.219 21 A C 2.389 179.979 177.584 0.011 0.000 1.164 21 A CA 1.988 53.970 52.037 -0.091 0.000 0.644 21 A CB -0.747 18.171 19.000 -0.136 0.000 0.805 21 A HN 0.923 nan 8.150 nan 0.000 0.449 22 A N -0.070 122.783 122.820 0.056 0.000 1.855 22 A HA -0.084 4.236 4.320 -0.000 0.000 0.213 22 A C 1.797 179.419 177.584 0.063 0.000 1.195 22 A CA 1.473 53.540 52.037 0.050 0.000 0.610 22 A CB -0.502 18.491 19.000 -0.012 0.000 0.837 22 A HN 0.410 nan 8.150 nan 0.000 0.444 23 D N -0.159 120.312 120.400 0.118 0.000 2.149 23 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 23 D C 1.851 178.197 176.300 0.078 0.000 0.990 23 D CA 1.410 55.486 54.000 0.127 0.000 0.839 23 D CB -0.352 40.552 40.800 0.172 0.000 0.948 23 D HN 0.315 nan 8.370 nan 0.000 0.460 24 L N 1.299 122.564 121.223 0.070 0.000 1.989 24 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 24 L C 2.252 179.151 176.870 0.048 0.000 1.071 24 L CA 2.072 56.945 54.840 0.055 0.000 0.749 24 L CB -0.999 41.094 42.059 0.056 0.000 0.890 24 L HN -0.020 nan 8.230 nan 0.000 0.431 25 A N -0.542 122.310 122.820 0.054 0.000 1.948 25 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 25 A C 2.159 179.773 177.584 0.051 0.000 1.177 25 A CA 1.974 54.048 52.037 0.061 0.000 0.636 25 A CB -0.810 18.229 19.000 0.065 0.000 0.815 25 A HN 0.465 nan 8.150 nan 0.000 0.449 26 L N -0.461 120.783 121.223 0.036 0.000 1.988 26 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 26 L C 2.700 179.584 176.870 0.023 0.000 1.071 26 L CA 2.231 57.083 54.840 0.021 0.000 0.744 26 L CB -1.878 40.179 42.059 -0.003 0.000 0.893 26 L HN 0.541 nan 8.230 nan 0.000 0.433 27 Q N -0.492 119.322 119.800 0.024 0.000 2.268 27 Q HA -0.251 4.089 4.340 -0.000 0.000 0.210 27 Q C 1.760 177.769 176.000 0.014 0.000 0.988 27 Q CA 1.392 57.206 55.803 0.018 0.000 0.883 27 Q CB -0.224 28.526 28.738 0.019 0.000 0.911 27 Q HN 0.585 nan 8.270 nan 0.000 0.430 28 Q N -0.878 118.935 119.800 0.022 0.000 2.322 28 Q HA 0.114 4.454 4.340 -0.000 0.000 0.203 28 Q C 0.440 176.466 176.000 0.043 0.000 0.923 28 Q CA 0.310 56.126 55.803 0.022 0.000 0.949 28 Q CB 0.653 29.406 28.738 0.025 0.000 1.039 28 Q HN 0.539 nan 8.270 nan 0.000 0.496 29 G N 0.384 109.211 108.800 0.045 0.000 2.132 29 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.228 29 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.228 29 G C 0.100 175.055 174.900 0.092 0.000 1.000 29 G CA -0.033 45.104 45.100 0.062 0.000 0.693 29 G HN 0.483 nan 8.290 nan 0.000 0.515 30 A N -0.113 122.762 122.820 0.092 0.000 2.401 30 A HA 0.608 4.928 4.320 -0.000 0.000 0.259 30 A C 1.050 178.707 177.584 0.121 0.000 1.103 30 A CA 0.479 52.589 52.037 0.121 0.000 0.789 30 A CB 0.427 19.496 19.000 0.116 0.000 1.035 30 A HN 0.211 nan 8.150 nan 0.000 0.491 31 D N -0.189 120.325 120.400 0.189 0.000 2.346 31 D HA 0.104 4.744 4.640 -0.000 0.000 0.206 31 D C -0.798 175.654 176.300 0.254 0.000 1.001 31 D CA 1.382 55.514 54.000 0.219 0.000 0.871 31 D CB 0.247 41.228 40.800 0.301 0.000 0.943 31 D HN 0.563 nan 8.370 nan 0.000 0.518 32 Y N 0.022 120.385 120.300 0.104 0.000 2.504 32 Y HA 0.329 4.879 4.550 -0.000 0.000 0.344 32 Y C -0.447 175.495 175.900 0.070 0.000 1.023 32 Y CA -0.999 57.158 58.100 0.095 0.000 1.020 32 Y CB 1.922 40.483 38.460 0.168 0.000 1.282 32 Y HN -0.280 nan 8.280 nan 0.000 0.454 33 I N 2.912 123.564 120.570 0.138 0.000 2.362 33 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 33 I C -0.084 176.094 176.117 0.101 0.000 0.994 33 I CA -0.934 60.424 61.300 0.097 0.000 1.158 33 I CB 1.478 39.481 38.000 0.006 0.000 1.315 33 I HN 0.591 nan 8.210 nan 0.000 0.451 34 E N 7.950 128.216 120.200 0.110 0.000 2.249 34 E HA 0.561 4.911 4.350 -0.000 0.000 0.280 34 E C -1.360 175.216 176.600 -0.040 0.000 1.016 34 E CA -0.405 55.989 56.400 -0.010 0.000 0.830 34 E CB 1.649 31.384 29.700 0.059 0.000 1.081 34 E HN 0.630 nan 8.360 nan 0.000 0.395 35 L N 1.101 122.247 121.223 -0.129 0.000 2.424 35 L HA 0.663 5.003 4.340 -0.000 0.000 0.258 35 L C -1.049 175.748 176.870 -0.121 0.000 0.995 35 L CA -1.027 53.765 54.840 -0.081 0.000 0.821 35 L CB 2.377 44.440 42.059 0.005 0.000 1.383 35 L HN 0.232 nan 8.230 nan 0.000 0.410 36 D N 1.985 122.333 120.400 -0.086 0.000 2.192 36 D HA 0.495 5.135 4.640 -0.000 0.000 0.246 36 D C -0.740 175.526 176.300 -0.056 0.000 1.042 36 D CA -0.161 53.807 54.000 -0.053 0.000 0.847 36 D CB 3.415 44.211 40.800 -0.008 0.000 1.186 36 D HN 0.390 nan 8.370 nan 0.000 0.461 37 V N 2.638 122.536 119.914 -0.027 0.000 2.604 37 V HA 0.589 4.709 4.120 -0.000 0.000 0.305 37 V C -0.835 175.270 176.094 0.018 0.000 1.043 37 V CA -0.425 61.873 62.300 -0.005 0.000 0.888 37 V CB 1.668 33.499 31.823 0.013 0.000 0.995 37 V HN 0.497 nan 8.190 nan 0.000 0.429 38 R N 3.627 124.154 120.500 0.045 0.000 2.836 38 R HA 0.589 4.929 4.340 -0.000 0.000 0.269 38 R C -1.422 174.945 176.300 0.112 0.000 1.010 38 R CA -0.819 55.325 56.100 0.073 0.000 0.930 38 R CB 2.477 32.810 30.300 0.055 0.000 1.218 38 R HN 0.813 nan 8.270 nan 0.000 0.473 39 E N 0.903 121.177 120.200 0.122 0.000 2.187 39 E HA 0.244 4.594 4.350 -0.000 0.000 0.268 39 E C -0.743 175.957 176.600 0.166 0.000 0.896 39 E CA -0.554 55.928 56.400 0.138 0.000 0.766 39 E CB 1.534 31.287 29.700 0.088 0.000 1.142 39 E HN 0.622 nan 8.360 nan 0.000 0.408 40 S N 2.682 118.522 115.700 0.233 0.000 2.596 40 S HA 0.176 4.646 4.470 -0.000 0.000 0.260 40 S C 1.346 176.030 174.600 0.140 0.000 1.336 40 S CA 0.049 58.367 58.200 0.197 0.000 0.993 40 S CB 1.356 64.736 63.200 0.300 0.000 0.923 40 S HN 0.671 nan 8.310 nan 0.000 0.567 41 A N 1.072 123.962 122.820 0.118 0.000 1.986 41 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 41 A C 1.598 179.230 177.584 0.081 0.000 1.171 41 A CA 1.728 53.825 52.037 0.100 0.000 0.640 41 A CB -0.963 18.087 19.000 0.084 0.000 0.811 41 A HN 0.961 nan 8.150 nan 0.000 0.451 42 D N -2.191 118.261 120.400 0.087 0.000 2.395 42 D HA 0.305 4.945 4.640 -0.000 0.000 0.226 42 D C 0.959 177.297 176.300 0.064 0.000 1.146 42 D CA 0.574 54.615 54.000 0.068 0.000 0.830 42 D CB -0.652 40.187 40.800 0.065 0.000 0.958 42 D HN 0.778 nan 8.370 nan 0.000 0.501 43 G N -0.027 108.816 108.800 0.072 0.000 2.147 43 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 43 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 43 G C 0.002 174.920 174.900 0.029 0.000 1.005 43 G CA 0.157 45.287 45.100 0.050 0.000 0.713 43 G HN 0.363 nan 8.290 nan 0.000 0.515 44 V N 1.273 121.211 119.914 0.041 0.000 2.407 44 V HA 0.486 4.606 4.120 -0.000 0.000 0.278 44 V C 0.773 176.769 176.094 -0.163 0.000 1.037 44 V CA -1.010 61.239 62.300 -0.086 0.000 0.900 44 V CB 1.523 33.264 31.823 -0.137 0.000 0.983 44 V HN 0.264 nan 8.190 nan 0.000 0.459 45 L N 6.719 127.825 121.223 -0.195 0.000 2.500 45 L HA 0.242 4.582 4.340 -0.000 0.000 0.272 45 L C -0.387 176.300 176.870 -0.305 0.000 1.149 45 L CA 0.655 55.407 54.840 -0.147 0.000 0.897 45 L CB -0.795 41.216 42.059 -0.080 0.000 1.178 45 L HN 0.478 nan 8.230 nan 0.000 0.473 46 Y N 1.990 122.280 120.300 -0.017 0.000 2.509 46 Y HA 0.500 5.050 4.550 -0.000 0.000 0.341 46 Y C 0.052 175.891 175.900 -0.103 0.000 1.038 46 Y CA -0.949 57.120 58.100 -0.051 0.000 1.089 46 Y CB 1.960 40.397 38.460 -0.038 0.000 1.241 46 Y HN 0.088 nan 8.280 nan 0.000 0.468 47 V N 5.171 125.086 119.914 0.001 0.000 2.320 47 V HA 0.398 4.518 4.120 -0.000 0.000 0.265 47 V C -0.468 175.548 176.094 -0.130 0.000 1.048 47 V CA -0.272 61.917 62.300 -0.184 0.000 0.865 47 V CB 0.174 31.658 31.823 -0.565 0.000 1.043 47 V HN 0.568 nan 8.190 nan 0.000 0.474 48 I N 2.637 123.164 120.570 -0.071 0.000 2.771 48 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 48 I C 0.608 176.715 176.117 -0.017 0.000 1.527 48 I CA -0.502 60.769 61.300 -0.048 0.000 1.024 48 I CB 1.918 39.888 38.000 -0.050 0.000 1.388 48 I HN 0.625 nan 8.210 nan 0.000 0.447 49 H N 4.527 123.547 119.070 -0.083 0.000 2.276 49 H HA 0.089 4.645 4.556 -0.000 0.000 0.307 49 H C -0.274 175.024 175.328 -0.050 0.000 1.061 49 H CA 1.329 57.343 56.048 -0.058 0.000 1.336 49 H CB 0.313 30.034 29.762 -0.069 0.000 1.396 49 H HN 0.590 nan 8.280 nan 0.000 0.503 50 D N 0.847 121.315 120.400 0.113 0.000 2.390 50 D HA -0.064 4.576 4.640 -0.000 0.000 0.236 50 D C 1.276 177.528 176.300 -0.079 0.000 1.189 50 D CA 0.308 54.324 54.000 0.026 0.000 0.887 50 D CB 0.593 41.399 40.800 0.010 0.000 1.198 50 D HN 0.437 nan 8.370 nan 0.000 0.444 51 E N -0.662 119.484 120.200 -0.090 0.000 2.208 51 E HA -0.061 4.288 4.350 -0.000 0.000 0.193 51 E C 0.075 176.606 176.600 -0.115 0.000 0.988 51 E CA 0.492 56.828 56.400 -0.105 0.000 0.828 51 E CB 0.349 29.978 29.700 -0.119 0.000 0.763 51 E HN 0.558 nan 8.360 nan 0.000 0.478 52 T N -2.839 111.651 114.554 -0.107 0.000 2.885 52 T HA 0.332 4.682 4.350 -0.000 0.000 0.285 52 T C 0.981 175.613 174.700 -0.114 0.000 1.019 52 T CA -0.743 61.288 62.100 -0.117 0.000 1.010 52 T CB 1.520 70.321 68.868 -0.112 0.000 1.022 52 T HN 0.011 nan 8.240 nan 0.000 0.466 53 L N 0.999 122.152 121.223 -0.116 0.000 2.275 53 L HA 0.023 4.363 4.340 -0.000 0.000 0.215 53 L C 1.987 178.777 176.870 -0.133 0.000 1.119 53 L CA 0.909 55.676 54.840 -0.121 0.000 0.790 53 L CB -0.841 41.154 42.059 -0.107 0.000 0.919 53 L HN 0.709 nan 8.230 nan 0.000 0.443 54 D N 0.202 120.530 120.400 -0.119 0.000 2.154 54 D HA -0.280 4.360 4.640 -0.000 0.000 0.190 54 D C 2.266 178.463 176.300 -0.171 0.000 1.003 54 D CA 1.695 55.624 54.000 -0.117 0.000 0.849 54 D CB -0.100 40.643 40.800 -0.095 0.000 0.942 54 D HN 0.221 nan 8.370 nan 0.000 0.446 55 R N -0.197 120.168 120.500 -0.224 0.000 2.062 55 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 55 R C 1.634 177.524 176.300 -0.684 0.000 1.136 55 R CA 1.865 57.753 56.100 -0.353 0.000 0.948 55 R CB -0.204 29.909 30.300 -0.312 0.000 0.845 55 R HN 0.357 nan 8.270 nan 0.000 0.430 56 T N -1.991 112.155 114.554 -0.679 0.000 3.186 56 T HA 0.147 4.497 4.350 -0.000 0.000 0.257 56 T C 0.222 174.640 174.700 -0.470 0.000 1.029 56 T CA 0.094 61.575 62.100 -1.032 0.000 0.916 56 T CB 0.176 68.700 68.868 -0.574 0.000 1.041 56 T HN 0.403 nan 8.240 nan 0.000 0.562 57 T N -1.044 113.356 114.554 -0.255 0.000 2.754 57 T HA 0.402 4.752 4.350 -0.000 0.000 0.296 57 T C -0.091 174.615 174.700 0.011 0.000 1.205 57 T CA -0.572 61.517 62.100 -0.019 0.000 1.009 57 T CB 1.243 70.086 68.868 -0.042 0.000 1.368 57 T HN 0.044 nan 8.240 nan 0.000 0.509 58 N N -0.403 118.326 118.700 0.049 0.000 2.235 58 N HA 0.247 4.986 4.740 -0.000 0.000 0.209 58 N C 0.641 176.157 175.510 0.009 0.000 1.122 58 N CA -0.237 52.840 53.050 0.044 0.000 0.845 58 N CB 0.216 38.743 38.487 0.068 0.000 1.004 58 N HN 0.865 nan 8.380 nan 0.000 0.499 59 G N -0.863 107.927 108.800 -0.016 0.000 2.552 59 G HA2 0.520 4.480 3.960 -0.000 0.000 0.318 59 G HA3 0.520 4.480 3.960 -0.000 0.000 0.318 59 G C -1.129 173.744 174.900 -0.044 0.000 1.240 59 G CA -0.277 44.805 45.100 -0.030 0.000 1.002 59 G HN 0.149 nan 8.290 nan 0.000 0.493 60 T N -2.270 112.257 114.554 -0.045 0.000 2.864 60 T HA 0.664 5.014 4.350 -0.000 0.000 0.299 60 T C 0.213 174.878 174.700 -0.059 0.000 1.166 60 T CA 1.342 63.411 62.100 -0.052 0.000 1.007 60 T CB 0.988 69.834 68.868 -0.036 0.000 1.219 60 T HN 2.390 nan 8.240 nan 0.000 0.506 61 G N 2.792 111.548 108.800 -0.072 0.000 2.725 61 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.220 61 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.220 61 G C -2.946 171.871 174.900 -0.138 0.000 1.357 61 G CA -0.448 44.596 45.100 -0.093 0.000 0.866 61 G HN 0.743 nan 8.290 nan 0.000 0.548 62 P HA 0.290 nan 4.420 nan 0.000 0.271 62 P C 1.331 178.521 177.300 -0.184 0.000 1.216 62 P CA 0.695 63.620 63.100 -0.293 0.000 0.776 62 P CB 1.337 32.637 31.700 -0.665 0.000 0.881 63 V N 1.405 121.242 119.914 -0.128 0.000 2.719 63 V HA 0.036 4.156 4.120 -0.000 0.000 0.252 63 V C 2.205 178.295 176.094 -0.006 0.000 1.065 63 V CA 1.984 64.239 62.300 -0.075 0.000 1.086 63 V CB -1.808 29.974 31.823 -0.068 0.000 0.700 63 V HN 0.569 nan 8.190 nan 0.000 0.467 64 G N -0.685 108.114 108.800 -0.002 0.000 2.498 64 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 64 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 64 G C 1.303 176.351 174.900 0.247 0.000 1.119 64 G CA 1.085 46.253 45.100 0.113 0.000 0.766 64 G HN 0.768 nan 8.290 nan 0.000 0.552 65 H N -1.637 117.433 119.070 0.000 0.000 2.551 65 H HA 0.359 4.915 4.556 -0.000 0.000 0.271 65 H C 0.632 175.958 175.328 -0.003 0.000 0.984 65 H CA -0.487 55.559 56.048 -0.002 0.000 1.164 65 H CB 0.557 30.312 29.762 -0.012 0.000 1.437 65 H HN 0.250 nan 8.280 nan 0.000 0.550 66 M N 1.861 121.523 119.600 0.102 0.000 2.336 66 M HA 0.277 4.757 4.480 -0.000 0.000 0.342 66 M C -1.076 175.250 176.300 0.043 0.000 1.128 66 M CA -0.752 54.576 55.300 0.046 0.000 1.016 66 M CB 1.567 34.163 32.600 -0.007 0.000 1.665 66 M HN 0.049 nan 8.290 nan 0.000 0.445 67 L N 3.231 124.480 121.223 0.043 0.000 2.456 67 L HA 0.091 4.431 4.340 -0.000 0.000 0.272 67 L C 1.580 178.491 176.870 0.069 0.000 1.189 67 L CA -0.218 54.658 54.840 0.059 0.000 0.846 67 L CB 1.213 43.300 42.059 0.048 0.000 1.111 67 L HN 0.986 nan 8.230 nan 0.000 0.475 68 S N -0.034 115.750 115.700 0.140 0.000 2.402 68 S HA -0.222 4.248 4.470 -0.000 0.000 0.233 68 S C 1.931 176.622 174.600 0.151 0.000 1.030 68 S CA 1.516 59.859 58.200 0.237 0.000 1.003 68 S CB -0.234 63.168 63.200 0.337 0.000 0.813 68 S HN 0.700 nan 8.310 nan 0.000 0.477 69 S N 1.373 117.132 115.700 0.098 0.000 2.382 69 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 69 S C 1.974 176.601 174.600 0.046 0.000 1.027 69 S CA 1.477 59.719 58.200 0.071 0.000 0.991 69 S CB -0.381 62.850 63.200 0.053 0.000 0.823 69 S HN 0.813 nan 8.310 nan 0.000 0.469 70 E N 0.240 120.456 120.200 0.026 0.000 2.170 70 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 70 E C 1.937 178.523 176.600 -0.024 0.000 0.981 70 E CA 0.520 56.923 56.400 0.005 0.000 0.830 70 E CB -0.094 29.607 29.700 0.001 0.000 0.775 70 E HN 0.500 nan 8.360 nan 0.000 0.470 71 I N 1.807 122.338 120.570 -0.065 0.000 2.163 71 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 71 I C 1.613 177.661 176.117 -0.115 0.000 1.085 71 I CA 1.233 62.420 61.300 -0.187 0.000 1.347 71 I CB -0.313 37.397 38.000 -0.483 0.000 1.044 71 I HN 0.093 nan 8.210 nan 0.000 0.408 72 D N 0.263 120.667 120.400 0.005 0.000 2.351 72 D HA -0.124 4.516 4.640 -0.000 0.000 0.216 72 D C 2.046 178.377 176.300 0.053 0.000 0.968 72 D CA 1.027 55.076 54.000 0.082 0.000 0.899 72 D CB -0.131 40.748 40.800 0.131 0.000 0.907 72 D HN 0.304 nan 8.370 nan 0.000 0.514 73 T N 0.450 115.019 114.554 0.025 0.000 2.852 73 T HA 0.065 4.415 4.350 -0.000 0.000 0.256 73 T C 1.220 175.935 174.700 0.025 0.000 1.038 73 T CA -0.083 62.032 62.100 0.025 0.000 1.141 73 T CB 0.119 68.996 68.868 0.016 0.000 0.869 73 T HN 0.064 nan 8.240 nan 0.000 0.439 74 L N 1.934 123.160 121.223 0.006 0.000 2.510 74 L HA 0.017 4.357 4.340 -0.000 0.000 0.300 74 L C 0.303 177.202 176.870 0.047 0.000 1.283 74 L CA 0.137 54.986 54.840 0.013 0.000 0.834 74 L CB -0.015 42.031 42.059 -0.022 0.000 1.085 74 L HN 0.321 nan 8.230 nan 0.000 0.545 75 D N 0.054 120.497 120.400 0.072 0.000 2.440 75 D HA 0.438 5.078 4.640 -0.000 0.000 0.239 75 D C 0.053 176.455 176.300 0.170 0.000 1.084 75 D CA -0.412 53.657 54.000 0.114 0.000 0.843 75 D CB 1.750 42.619 40.800 0.115 0.000 1.097 75 D HN 0.507 nan 8.370 nan 0.000 0.531 76 A N 2.703 125.636 122.820 0.187 0.000 2.345 76 A HA 0.465 4.785 4.320 -0.000 0.000 0.225 76 A C 1.416 179.249 177.584 0.414 0.000 1.243 76 A CA 0.492 52.694 52.037 0.275 0.000 0.875 76 A CB 0.143 19.244 19.000 0.169 0.000 0.929 76 A HN 0.623 nan 8.150 nan 0.000 0.502 77 G N -0.910 108.050 108.800 0.266 0.000 2.834 77 G HA2 0.287 4.247 3.960 -0.000 0.000 0.198 77 G HA3 0.287 4.247 3.960 -0.000 0.000 0.198 77 G C 1.421 176.323 174.900 0.002 0.000 1.070 77 G CA 0.863 46.014 45.100 0.084 0.000 0.771 77 G HN 0.547 nan 8.290 nan 0.000 0.601 78 G N 1.709 110.600 108.800 0.152 0.000 2.661 78 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.224 78 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.224 78 G C 1.692 176.653 174.900 0.102 0.000 1.114 78 G CA 1.565 46.745 45.100 0.133 0.000 0.751 78 G HN 0.609 nan 8.290 nan 0.000 0.609 79 W N -0.155 121.226 121.300 0.134 0.000 2.388 79 W HA 0.090 4.750 4.660 -0.000 0.000 0.294 79 W C 1.991 178.588 176.519 0.130 0.000 1.212 79 W CA 0.664 58.070 57.345 0.102 0.000 1.271 79 W CB -1.283 28.220 29.460 0.072 0.000 1.126 79 W HN 0.185 nan 8.180 nan 0.000 0.535 80 F N 1.934 121.090 119.950 -1.324 0.000 2.128 80 F HA 0.031 4.558 4.527 -0.000 0.000 0.295 80 F C 0.021 175.617 175.800 -0.341 0.000 1.100 80 F CA 2.148 59.469 58.000 -1.131 0.000 1.260 80 F CB -0.033 38.141 39.000 -1.376 0.000 1.009 80 F HN -0.183 nan 8.300 nan 0.000 0.476 81 D N -2.169 118.316 120.400 0.142 0.000 2.722 81 D HA 0.114 4.754 4.640 -0.000 0.000 0.231 81 D C -0.258 176.118 176.300 0.127 0.000 1.218 81 D CA -0.437 53.666 54.000 0.172 0.000 0.753 81 D CB 0.996 42.001 40.800 0.342 0.000 1.471 81 D HN -0.163 nan 8.370 nan 0.000 0.455 82 D N 0.488 120.900 120.400 0.020 0.000 2.228 82 D HA -0.134 4.506 4.640 -0.000 0.000 0.203 82 D C 1.611 177.854 176.300 -0.095 0.000 0.988 82 D CA 1.145 55.135 54.000 -0.017 0.000 0.864 82 D CB 0.173 40.957 40.800 -0.028 0.000 0.928 82 D HN 0.305 nan 8.370 nan 0.000 0.469 83 R N -0.688 119.671 120.500 -0.235 0.000 2.152 83 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 83 R C 0.991 176.923 176.300 -0.614 0.000 1.117 83 R CA 0.779 56.574 56.100 -0.508 0.000 0.981 83 R CB -0.217 29.582 30.300 -0.834 0.000 0.870 83 R HN 0.271 nan 8.270 nan 0.000 0.451 84 F N 0.090 120.044 119.950 0.007 0.000 2.668 84 F HA 0.250 4.777 4.527 -0.000 0.000 0.297 84 F C 1.554 177.357 175.800 0.006 0.000 1.124 84 F CA -0.563 57.431 58.000 -0.008 0.000 1.353 84 F CB 0.275 39.242 39.000 -0.055 0.000 0.992 84 F HN -0.252 nan 8.300 nan 0.000 0.524 85 K N 1.453 121.910 120.400 0.095 0.000 2.117 85 K HA -0.204 4.116 4.320 -0.000 0.000 0.215 85 K C 1.984 178.644 176.600 0.099 0.000 1.053 85 K CA 1.791 58.128 56.287 0.084 0.000 0.935 85 K CB -0.685 31.838 32.500 0.038 0.000 0.719 85 K HN 0.381 nan 8.250 nan 0.000 0.460 86 G N -1.651 107.205 108.800 0.094 0.000 3.605 86 G HA2 0.418 4.378 3.960 -0.000 0.000 0.277 86 G HA3 0.418 4.378 3.960 -0.000 0.000 0.277 86 G C -0.371 174.599 174.900 0.116 0.000 1.093 86 G CA 0.117 45.272 45.100 0.092 0.000 0.821 86 G HN 0.435 nan 8.290 nan 0.000 0.532 87 A N 1.041 123.954 122.820 0.155 0.000 2.520 87 A HA 0.500 4.820 4.320 -0.000 0.000 0.245 87 A C 0.674 178.351 177.584 0.155 0.000 1.072 87 A CA -0.177 51.961 52.037 0.169 0.000 0.761 87 A CB -0.045 19.057 19.000 0.169 0.000 1.004 87 A HN 0.773 nan 8.150 nan 0.000 0.499 88 I N 0.255 120.929 120.570 0.174 0.000 2.918 88 I HA 0.617 4.787 4.170 -0.000 0.000 0.316 88 I C -0.301 175.907 176.117 0.152 0.000 1.001 88 I CA -1.033 60.362 61.300 0.158 0.000 1.142 88 I CB 1.447 39.553 38.000 0.177 0.000 1.356 88 I HN 0.223 nan 8.210 nan 0.000 0.524 89 V N 4.188 124.165 119.914 0.106 0.000 2.389 89 V HA 0.249 4.369 4.120 -0.000 0.000 0.264 89 V C -2.054 174.141 176.094 0.169 0.000 1.049 89 V CA -1.319 61.017 62.300 0.061 0.000 0.932 89 V CB 0.077 31.863 31.823 -0.062 0.000 1.011 89 V HN 0.671 nan 8.190 nan 0.000 0.475 90 P HA 0.120 nan 4.420 nan 0.000 0.265 90 P C -0.208 177.149 177.300 0.095 0.000 1.193 90 P CA 0.069 63.184 63.100 0.026 0.000 0.765 90 P CB 0.404 31.784 31.700 -0.534 0.000 0.823 91 R N 2.623 123.192 120.500 0.114 0.000 2.265 91 R HA 0.139 4.479 4.340 -0.000 0.000 0.314 91 R C 1.276 177.547 176.300 -0.049 0.000 1.053 91 R CA -0.786 55.241 56.100 -0.121 0.000 0.931 91 R CB 0.441 30.665 30.300 -0.127 0.000 1.024 91 R HN 0.438 nan 8.270 nan 0.000 0.457 92 L N 3.136 124.296 121.223 -0.104 0.000 2.151 92 L HA -0.293 4.047 4.340 -0.000 0.000 0.215 92 L C 1.422 178.333 176.870 0.068 0.000 1.084 92 L CA 1.915 56.750 54.840 -0.008 0.000 0.764 92 L CB -0.493 41.556 42.059 -0.017 0.000 0.891 92 L HN 0.658 nan 8.230 nan 0.000 0.435 93 D N -0.394 120.020 120.400 0.022 0.000 2.327 93 D HA -0.279 4.361 4.640 -0.000 0.000 0.205 93 D C 2.072 178.452 176.300 0.134 0.000 1.036 93 D CA 2.095 56.129 54.000 0.057 0.000 0.897 93 D CB -0.367 40.444 40.800 0.018 0.000 1.117 93 D HN 0.445 nan 8.370 nan 0.000 0.471 94 A N -0.401 122.531 122.820 0.187 0.000 1.883 94 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 94 A C 2.351 180.193 177.584 0.430 0.000 1.186 94 A CA 1.833 54.048 52.037 0.298 0.000 0.624 94 A CB -1.302 17.922 19.000 0.374 0.000 0.822 94 A HN 0.446 nan 8.150 nan 0.000 0.444 95 Y N -0.441 119.991 120.300 0.219 0.000 2.069 95 Y HA -0.234 4.316 4.550 -0.000 0.000 0.278 95 Y C 2.155 178.114 175.900 0.098 0.000 1.175 95 Y CA 2.073 60.191 58.100 0.030 0.000 1.134 95 Y CB -0.408 37.935 38.460 -0.196 0.000 0.965 95 Y HN 0.241 nan 8.280 nan 0.000 0.498 96 L N 0.304 121.649 121.223 0.203 0.000 2.141 96 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 96 L C 2.247 179.157 176.870 0.067 0.000 1.094 96 L CA 1.710 56.605 54.840 0.092 0.000 0.763 96 L CB -0.798 41.319 42.059 0.097 0.000 0.908 96 L HN 0.280 nan 8.230 nan 0.000 0.437 97 E N -1.738 118.534 120.200 0.120 0.000 2.106 97 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 97 E C 1.977 178.641 176.600 0.107 0.000 0.984 97 E CA 1.050 57.509 56.400 0.099 0.000 0.806 97 E CB -0.064 29.703 29.700 0.111 0.000 0.750 97 E HN 0.564 nan 8.360 nan 0.000 0.458 98 H N 0.600 119.713 119.070 0.073 0.000 2.423 98 H HA 0.013 4.569 4.556 -0.000 0.000 0.297 98 H C 1.860 177.172 175.328 -0.026 0.000 1.075 98 H CA 1.130 57.217 56.048 0.065 0.000 1.342 98 H CB 0.009 29.914 29.762 0.239 0.000 1.395 98 H HN 0.038 nan 8.280 nan 0.000 0.530 99 L N -0.152 120.981 121.223 -0.150 0.000 2.270 99 L HA 0.048 4.388 4.340 -0.000 0.000 0.210 99 L C 1.371 178.133 176.870 -0.180 0.000 1.104 99 L CA 0.144 54.835 54.840 -0.248 0.000 0.804 99 L CB -0.166 41.746 42.059 -0.245 0.000 0.937 99 L HN 0.118 nan 8.230 nan 0.000 0.450 100 R N 0.686 121.120 120.500 -0.109 0.000 2.538 100 R HA 0.092 4.432 4.340 -0.000 0.000 0.282 100 R C 1.066 177.310 176.300 -0.094 0.000 1.009 100 R CA 1.037 57.086 56.100 -0.085 0.000 1.063 100 R CB 0.224 30.501 30.300 -0.038 0.000 0.945 100 R HN 0.318 nan 8.270 nan 0.000 0.414 101 G N 3.577 112.324 108.800 -0.089 0.000 2.205 101 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.261 101 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.261 101 G C 0.862 175.705 174.900 -0.096 0.000 0.980 101 G CA 0.547 45.601 45.100 -0.077 0.000 0.632 101 G HN 0.694 nan 8.290 nan 0.000 0.533 102 R N -0.231 120.190 120.500 -0.133 0.000 2.342 102 R HA 0.645 4.985 4.340 -0.000 0.000 0.204 102 R C 0.837 177.054 176.300 -0.138 0.000 0.882 102 R CA 1.004 57.019 56.100 -0.142 0.000 1.041 102 R CB 0.829 31.003 30.300 -0.210 0.000 1.188 102 R HN 0.974 nan 8.270 nan 0.000 0.598 103 A N -0.240 122.478 122.820 -0.170 0.000 2.540 103 A HA 0.605 4.925 4.320 -0.000 0.000 0.291 103 A C -1.026 176.364 177.584 -0.324 0.000 1.083 103 A CA -0.394 51.519 52.037 -0.206 0.000 0.650 103 A CB 0.572 19.472 19.000 -0.167 0.000 1.292 103 A HN 0.146 nan 8.150 nan 0.000 0.435 104 G N -1.004 107.438 108.800 -0.596 0.000 2.477 104 G HA2 0.607 4.567 3.960 -0.000 0.000 0.304 104 G HA3 0.607 4.567 3.960 -0.000 0.000 0.304 104 G C -0.879 173.619 174.900 -0.671 0.000 1.175 104 G CA -0.330 44.159 45.100 -1.018 0.000 0.907 104 G HN 1.341 nan 8.290 nan 0.000 0.509 105 V N 0.784 120.468 119.914 -0.383 0.000 2.709 105 V HA 0.330 4.450 4.120 -0.000 0.000 0.308 105 V C -1.355 174.660 176.094 -0.131 0.000 1.062 105 V CA -0.959 61.253 62.300 -0.147 0.000 0.901 105 V CB 1.720 33.462 31.823 -0.135 0.000 1.003 105 V HN 0.694 nan 8.190 nan 0.000 0.425 106 Y N 5.559 125.659 120.300 -0.335 0.000 2.402 106 Y HA 0.627 5.177 4.550 -0.000 0.000 0.332 106 Y C -0.504 175.144 175.900 -0.420 0.000 0.960 106 Y CA -1.982 55.647 58.100 -0.786 0.000 1.228 106 Y CB 0.924 38.831 38.460 -0.922 0.000 1.120 106 Y HN 0.579 nan 8.280 nan 0.000 0.491 107 I N 6.180 126.542 120.570 -0.348 0.000 2.301 107 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 107 I C 0.011 176.052 176.117 -0.125 0.000 1.046 107 I CA -0.218 60.932 61.300 -0.251 0.000 1.282 107 I CB 0.797 38.690 38.000 -0.179 0.000 1.409 107 I HN 0.548 nan 8.210 nan 0.000 0.484 108 E N 7.562 127.647 120.200 -0.191 0.000 2.134 108 E HA 0.379 4.729 4.350 -0.000 0.000 0.278 108 E C -1.008 175.609 176.600 0.029 0.000 0.959 108 E CA -0.727 55.657 56.400 -0.027 0.000 0.783 108 E CB 1.098 30.772 29.700 -0.042 0.000 1.095 108 E HN 0.532 nan 8.360 nan 0.000 0.399 109 L N 5.448 126.708 121.223 0.062 0.000 2.313 109 L HA 0.166 4.506 4.340 -0.000 0.000 0.282 109 L C 1.292 178.175 176.870 0.021 0.000 1.092 109 L CA -0.535 54.326 54.840 0.034 0.000 0.831 109 L CB 0.658 42.728 42.059 0.018 0.000 1.159 109 L HN 0.469 nan 8.230 nan 0.000 0.442 110 K N 2.620 123.037 120.400 0.029 0.000 2.057 110 K HA 0.104 4.424 4.320 -0.000 0.000 0.209 110 K C -0.390 176.299 176.600 0.149 0.000 1.028 110 K CA 1.117 57.437 56.287 0.056 0.000 0.950 110 K CB 0.138 32.632 32.500 -0.010 0.000 0.784 110 K HN 0.383 nan 8.250 nan 0.000 0.448 111 Y N 0.064 120.350 120.300 -0.022 0.000 2.298 111 Y HA 0.232 4.782 4.550 -0.000 0.000 0.322 111 Y C -0.970 174.931 175.900 0.000 0.000 1.138 111 Y CA -1.327 56.766 58.100 -0.012 0.000 1.127 111 Y CB 1.062 39.513 38.460 -0.016 0.000 1.178 111 Y HN 0.454 nan 8.280 nan 0.000 0.428 112 C N 0.939 120.088 119.300 -0.251 0.000 3.249 112 C HA 0.538 4.998 4.460 -0.000 0.000 0.350 112 C C -1.086 173.792 174.990 -0.187 0.000 1.431 112 C CA -1.113 57.830 59.018 -0.125 0.000 1.209 112 C CB 1.250 28.968 27.740 -0.037 0.000 1.546 112 C HN 0.737 nan 8.230 nan 0.000 0.450 113 D N 1.407 121.747 120.400 -0.099 0.000 2.336 113 D HA 0.428 5.068 4.640 -0.000 0.000 0.249 113 D C -1.512 174.737 176.300 -0.086 0.000 1.213 113 D CA -1.750 52.193 54.000 -0.096 0.000 0.870 113 D CB 1.207 41.976 40.800 -0.052 0.000 1.076 113 D HN 0.302 nan 8.370 nan 0.000 0.483 114 P HA -0.146 nan 4.420 nan 0.000 0.216 114 P C 1.015 178.251 177.300 -0.106 0.000 1.150 114 P CA 1.649 64.680 63.100 -0.116 0.000 0.837 114 P CB 0.186 31.797 31.700 -0.148 0.000 0.786 115 A N 0.110 122.873 122.820 -0.096 0.000 1.908 115 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 115 A C 2.059 179.617 177.584 -0.043 0.000 1.181 115 A CA 1.908 53.896 52.037 -0.082 0.000 0.627 115 A CB -1.030 17.931 19.000 -0.064 0.000 0.818 115 A HN 0.182 nan 8.150 nan 0.000 0.445 116 K N -0.485 119.901 120.400 -0.023 0.000 2.057 116 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 116 K C 1.922 178.544 176.600 0.036 0.000 1.049 116 K CA 1.373 57.666 56.287 0.010 0.000 0.931 116 K CB -0.453 32.050 32.500 0.005 0.000 0.714 116 K HN 0.331 nan 8.250 nan 0.000 0.440 117 V N 1.731 121.666 119.914 0.034 0.000 2.261 117 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 117 V C 2.475 178.659 176.094 0.149 0.000 1.047 117 V CA 2.132 64.491 62.300 0.097 0.000 1.015 117 V CB -0.807 31.079 31.823 0.106 0.000 0.642 117 V HN 0.364 nan 8.190 nan 0.000 0.446 118 A N -0.051 122.814 122.820 0.075 0.000 1.908 118 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 118 A C 2.418 180.077 177.584 0.124 0.000 1.181 118 A CA 2.344 54.452 52.037 0.118 0.000 0.627 118 A CB -0.863 17.992 19.000 -0.241 0.000 0.818 118 A HN 0.600 nan 8.150 nan 0.000 0.445 119 A N -0.436 122.399 122.820 0.026 0.000 1.877 119 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 119 A C 2.159 179.758 177.584 0.026 0.000 1.186 119 A CA 1.776 53.792 52.037 -0.036 0.000 0.620 119 A CB -0.707 18.302 19.000 0.015 0.000 0.822 119 A HN 0.816 nan 8.150 nan 0.000 0.443 120 L N -0.033 121.270 121.223 0.133 0.000 2.042 120 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 120 L C 2.319 179.283 176.870 0.157 0.000 1.076 120 L CA 2.070 57.017 54.840 0.178 0.000 0.749 120 L CB -0.475 41.663 42.059 0.133 0.000 0.893 120 L HN 0.145 nan 8.230 nan 0.000 0.432 121 V N -0.585 119.420 119.914 0.151 0.000 2.453 121 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 121 V C 2.750 178.887 176.094 0.071 0.000 1.048 121 V CA 1.769 64.136 62.300 0.112 0.000 1.049 121 V CB -0.615 31.277 31.823 0.114 0.000 0.672 121 V HN 0.402 nan 8.190 nan 0.000 0.457 122 R N -0.699 119.848 120.500 0.078 0.000 2.096 122 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 122 R C 2.217 178.514 176.300 -0.004 0.000 1.127 122 R CA 1.625 57.735 56.100 0.016 0.000 0.968 122 R CB -0.406 29.872 30.300 -0.035 0.000 0.861 122 R HN 0.674 nan 8.270 nan 0.000 0.440 123 H N -0.971 118.137 119.070 0.063 0.000 2.395 123 H HA 0.004 4.560 4.556 -0.000 0.000 0.299 123 H C 1.489 176.838 175.328 0.034 0.000 1.070 123 H CA 1.167 57.241 56.048 0.044 0.000 1.356 123 H CB 0.188 29.974 29.762 0.041 0.000 1.401 123 H HN 0.108 nan 8.280 nan 0.000 0.524 124 L N -0.659 120.657 121.223 0.155 0.000 2.492 124 L HA 0.114 4.454 4.340 -0.000 0.000 0.223 124 L C 1.333 178.234 176.870 0.053 0.000 1.132 124 L CA 0.426 55.319 54.840 0.088 0.000 0.850 124 L CB 0.145 42.246 42.059 0.070 0.000 0.966 124 L HN 0.480 nan 8.230 nan 0.000 0.454 125 G N 0.617 109.447 108.800 0.050 0.000 2.198 125 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 125 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 125 G C 0.432 175.331 174.900 -0.002 0.000 1.042 125 G CA 0.249 45.364 45.100 0.024 0.000 0.791 125 G HN 0.376 nan 8.290 nan 0.000 0.502 126 M N 0.135 119.725 119.600 -0.017 0.000 2.738 126 M HA 0.229 4.709 4.480 -0.000 0.000 0.295 126 M C 1.823 178.068 176.300 -0.092 0.000 1.266 126 M CA -0.196 55.077 55.300 -0.046 0.000 0.985 126 M CB 0.683 33.260 32.600 -0.039 0.000 1.365 126 M HN 0.077 nan 8.290 nan 0.000 0.492 127 V N -0.316 119.531 119.914 -0.112 0.000 2.667 127 V HA -0.130 3.990 4.120 -0.000 0.000 0.252 127 V C 2.416 178.462 176.094 -0.079 0.000 1.065 127 V CA 1.320 63.500 62.300 -0.199 0.000 1.083 127 V CB -0.552 31.166 31.823 -0.174 0.000 0.692 127 V HN 0.514 nan 8.190 nan 0.000 0.468 128 R N 0.617 121.106 120.500 -0.018 0.000 2.093 128 R HA -0.009 4.331 4.340 -0.000 0.000 0.224 128 R C 1.208 177.553 176.300 0.074 0.000 1.101 128 R CA 1.002 57.123 56.100 0.036 0.000 0.979 128 R CB -0.499 29.824 30.300 0.037 0.000 0.877 128 R HN 0.542 nan 8.270 nan 0.000 0.441 129 D N 1.037 121.454 120.400 0.028 0.000 2.460 129 D HA 0.043 4.683 4.640 -0.000 0.000 0.229 129 D C -0.098 176.207 176.300 0.009 0.000 1.170 129 D CA 0.210 54.224 54.000 0.025 0.000 0.827 129 D CB 0.515 41.260 40.800 -0.092 0.000 0.973 129 D HN 0.200 nan 8.370 nan 0.000 0.496 130 T N -1.338 113.248 114.554 0.054 0.000 2.909 130 T HA 0.639 4.989 4.350 -0.000 0.000 0.299 130 T C -0.560 174.156 174.700 0.027 0.000 1.073 130 T CA -1.013 61.054 62.100 -0.055 0.000 0.999 130 T CB 1.899 70.638 68.868 -0.215 0.000 1.098 130 T HN 0.034 nan 8.240 nan 0.000 0.477 131 F N -0.262 119.559 119.950 -0.215 0.000 2.599 131 F HA 0.870 5.397 4.527 -0.000 0.000 0.311 131 F C -2.072 173.537 175.800 -0.319 0.000 1.076 131 F CA -1.813 56.093 58.000 -0.157 0.000 0.937 131 F CB 1.067 39.990 39.000 -0.129 0.000 1.282 131 F HN 0.605 nan 8.300 nan 0.000 0.460 132 Y N 1.902 122.482 120.300 0.467 0.000 2.598 132 Y HA 0.793 5.343 4.550 0.000 0.000 0.340 132 Y C -0.873 175.342 175.900 0.525 0.000 1.038 132 Y CA -1.621 56.741 58.100 0.437 0.000 1.100 132 Y CB 2.065 40.717 38.460 0.320 0.000 1.281 132 Y HN 0.832 nan 8.280 nan 0.000 0.488 133 F N -0.003 120.213 119.950 0.444 0.000 2.741 133 F HA 0.662 5.189 4.527 -0.000 0.000 0.311 133 F C -1.300 174.574 175.800 0.125 0.000 1.149 133 F CA -0.535 57.616 58.000 0.251 0.000 0.930 133 F CB 1.787 40.955 39.000 0.279 0.000 1.312 133 F HN 0.462 nan 8.300 nan 0.000 0.450 134 S N 2.657 117.524 115.700 -1.389 0.000 2.556 134 S HA 0.422 4.892 4.470 -0.000 0.000 0.280 134 S C -0.629 173.236 174.600 -1.225 0.000 1.141 134 S CA -0.536 57.105 58.200 -0.931 0.000 0.883 134 S CB 0.594 63.598 63.200 -0.327 0.000 1.103 134 S HN 0.603 nan 8.310 nan 0.000 0.453 135 F N 2.090 121.746 119.950 -0.489 0.000 2.615 135 F HA 0.258 4.785 4.527 -0.000 0.000 0.297 135 F C 1.791 177.522 175.800 -0.116 0.000 1.124 135 F CA 0.400 58.271 58.000 -0.215 0.000 1.451 135 F CB 0.382 39.383 39.000 0.001 0.000 1.103 135 F HN 0.506 nan 8.300 nan 0.000 0.569 136 S N 0.752 116.482 115.700 0.050 0.000 2.422 136 S HA 0.036 4.506 4.470 -0.000 0.000 0.283 136 S C 1.276 175.887 174.600 0.018 0.000 1.163 136 S CA -0.405 57.841 58.200 0.076 0.000 1.054 136 S CB 0.473 63.757 63.200 0.140 0.000 0.967 136 S HN 0.391 nan 8.310 nan 0.000 0.499 137 E N 3.145 123.371 120.200 0.043 0.000 2.118 137 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 137 E C 1.643 178.254 176.600 0.019 0.000 0.992 137 E CA 1.576 57.995 56.400 0.031 0.000 0.804 137 E CB 0.017 29.747 29.700 0.049 0.000 0.741 137 E HN 0.899 nan 8.360 nan 0.000 0.458 138 E N -0.400 119.824 120.200 0.039 0.000 2.077 138 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 138 E C 1.892 178.462 176.600 -0.049 0.000 0.989 138 E CA 1.481 57.892 56.400 0.019 0.000 0.800 138 E CB 0.080 29.829 29.700 0.083 0.000 0.746 138 E HN 0.185 nan 8.360 nan 0.000 0.452 139 M N 0.074 119.632 119.600 -0.069 0.000 2.132 139 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 139 M C 2.275 178.520 176.300 -0.091 0.000 1.065 139 M CA 1.451 56.678 55.300 -0.121 0.000 1.122 139 M CB -0.921 31.609 32.600 -0.116 0.000 1.365 139 M HN 0.109 nan 8.290 nan 0.000 0.411 140 R N 0.145 120.603 120.500 -0.069 0.000 2.073 140 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 140 R C 2.274 178.558 176.300 -0.027 0.000 1.134 140 R CA 1.565 57.639 56.100 -0.043 0.000 0.952 140 R CB -0.188 30.097 30.300 -0.026 0.000 0.850 140 R HN 0.559 nan 8.270 nan 0.000 0.433 141 Q N -1.085 118.700 119.800 -0.025 0.000 2.119 141 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 141 Q C 2.148 178.107 176.000 -0.069 0.000 0.972 141 Q CA 1.298 57.083 55.803 -0.031 0.000 0.847 141 Q CB -0.168 28.558 28.738 -0.019 0.000 0.903 141 Q HN 0.446 nan 8.270 nan 0.000 0.433 142 G N 1.443 110.193 108.800 -0.083 0.000 2.421 142 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 142 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 142 G C 1.379 176.195 174.900 -0.141 0.000 1.171 142 G CA 0.571 45.606 45.100 -0.109 0.000 0.775 142 G HN 0.239 nan 8.290 nan 0.000 0.543 143 L N 0.061 121.196 121.223 -0.146 0.000 2.313 143 L HA 0.151 4.491 4.340 -0.000 0.000 0.214 143 L C 2.621 179.364 176.870 -0.211 0.000 1.119 143 L CA 1.587 56.302 54.840 -0.208 0.000 0.809 143 L CB -0.141 41.806 42.059 -0.187 0.000 0.933 143 L HN 0.277 nan 8.230 nan 0.000 0.449 144 Q N -0.764 118.955 119.800 -0.136 0.000 2.172 144 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 144 Q C 2.280 178.179 176.000 -0.169 0.000 0.964 144 Q CA 1.722 57.446 55.803 -0.132 0.000 0.855 144 Q CB -0.144 28.544 28.738 -0.084 0.000 0.918 144 Q HN 0.637 nan 8.270 nan 0.000 0.444 145 S N -1.502 114.105 115.700 -0.155 0.000 2.486 145 S HA 0.104 4.574 4.470 -0.000 0.000 0.220 145 S C 1.794 176.294 174.600 -0.167 0.000 1.011 145 S CA 0.269 58.380 58.200 -0.148 0.000 0.921 145 S CB -0.147 62.983 63.200 -0.115 0.000 0.785 145 S HN 0.401 nan 8.310 nan 0.000 0.517 146 I N 1.318 121.764 120.570 -0.205 0.000 2.494 146 I HA 0.230 4.400 4.170 -0.000 0.000 0.250 146 I C 1.486 177.389 176.117 -0.357 0.000 1.112 146 I CA 0.848 62.002 61.300 -0.244 0.000 1.438 146 I CB -0.043 37.810 38.000 -0.245 0.000 1.111 146 I HN 0.410 nan 8.210 nan 0.000 0.431 147 A N 0.658 123.194 122.820 -0.473 0.000 3.297 147 A HA 0.450 4.770 4.320 -0.000 0.000 0.304 147 A C -1.929 175.416 177.584 -0.399 0.000 0.963 147 A CA -1.008 50.601 52.037 -0.713 0.000 0.935 147 A CB -0.320 17.660 19.000 -1.699 0.000 1.093 147 A HN 0.001 nan 8.150 nan 0.000 0.480 148 P HA -0.214 nan 4.420 nan 0.000 0.218 148 P C 1.446 178.738 177.300 -0.013 0.000 1.148 148 P CA 1.561 64.594 63.100 -0.112 0.000 0.822 148 P CB 0.327 31.963 31.700 -0.106 0.000 0.784 149 E N -0.969 119.247 120.200 0.027 0.000 2.371 149 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 149 E C 0.588 177.372 176.600 0.307 0.000 1.012 149 E CA 0.237 56.723 56.400 0.143 0.000 0.860 149 E CB -0.813 28.970 29.700 0.138 0.000 0.811 149 E HN 0.111 nan 8.360 nan 0.000 0.502 150 F N 2.533 122.492 119.950 0.015 0.000 2.586 150 F HA 0.117 4.644 4.527 -0.000 0.000 0.344 150 F C 1.365 177.274 175.800 0.182 0.000 1.188 150 F CA -0.394 57.659 58.000 0.088 0.000 1.359 150 F CB 0.146 39.086 39.000 -0.100 0.000 1.129 150 F HN -0.183 nan 8.300 nan 0.000 0.609 151 R N 2.031 122.794 120.500 0.438 0.000 2.265 151 R HA 0.436 4.776 4.340 -0.000 0.000 0.314 151 R C -0.214 176.356 176.300 0.451 0.000 1.053 151 R CA -0.500 55.801 56.100 0.334 0.000 0.931 151 R CB 0.933 31.389 30.300 0.259 0.000 1.024 151 R HN 0.639 nan 8.270 nan 0.000 0.457 152 R N 1.954 122.633 120.500 0.299 0.000 2.888 152 R HA 0.667 5.007 4.340 -0.000 0.000 0.264 152 R C -0.958 175.418 176.300 0.128 0.000 1.045 152 R CA -1.175 55.118 56.100 0.322 0.000 0.962 152 R CB 1.275 31.770 30.300 0.326 0.000 1.210 152 R HN 0.426 nan 8.270 nan 0.000 0.479 153 M N 0.400 120.094 119.600 0.155 0.000 2.619 153 M HA 0.643 5.123 4.480 -0.000 0.000 0.297 153 M C -1.436 174.921 176.300 0.095 0.000 1.229 153 M CA -0.850 54.439 55.300 -0.019 0.000 0.860 153 M CB 2.508 34.944 32.600 -0.273 0.000 1.741 153 M HN 0.714 nan 8.290 nan 0.000 0.462 154 M N 1.572 121.148 119.600 -0.039 0.000 2.518 154 M HA 0.739 5.219 4.480 -0.000 0.000 0.300 154 M C -1.059 175.138 176.300 -0.172 0.000 1.175 154 M CA -0.190 55.082 55.300 -0.045 0.000 0.890 154 M CB 2.590 35.125 32.600 -0.109 0.000 1.710 154 M HN 1.010 nan 8.290 nan 0.000 0.453 155 T N 1.082 115.525 114.554 -0.186 0.000 2.909 155 T HA 0.359 4.709 4.350 -0.000 0.000 0.289 155 T C 0.793 175.409 174.700 -0.139 0.000 1.005 155 T CA -0.806 61.180 62.100 -0.190 0.000 1.084 155 T CB 0.795 69.560 68.868 -0.171 0.000 0.975 155 T HN 0.702 nan 8.240 nan 0.000 0.509 156 L N 1.244 122.403 121.223 -0.106 0.000 2.083 156 L HA 0.015 4.355 4.340 -0.000 0.000 0.209 156 L C 1.837 178.672 176.870 -0.057 0.000 1.083 156 L CA 1.773 56.567 54.840 -0.077 0.000 0.752 156 L CB -1.204 40.823 42.059 -0.054 0.000 0.899 156 L HN 0.716 nan 8.230 nan 0.000 0.433 157 D N -0.241 120.133 120.400 -0.044 0.000 2.158 157 D HA -0.233 4.407 4.640 -0.000 0.000 0.197 157 D C 2.243 178.538 176.300 -0.010 0.000 0.995 157 D CA 2.042 56.034 54.000 -0.014 0.000 0.846 157 D CB -0.012 40.792 40.800 0.006 0.000 0.941 157 D HN 0.465 nan 8.370 nan 0.000 0.456 158 I N 0.321 120.867 120.570 -0.039 0.000 2.556 158 I HA -0.031 4.139 4.170 -0.000 0.000 0.251 158 I C 2.346 178.387 176.117 -0.126 0.000 1.105 158 I CA 0.504 61.770 61.300 -0.056 0.000 1.436 158 I CB -0.102 37.858 38.000 -0.066 0.000 1.139 158 I HN -0.128 nan 8.210 nan 0.000 0.438 159 A N 0.197 122.877 122.820 -0.234 0.000 2.067 159 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 159 A C 1.662 179.247 177.584 0.002 0.000 1.158 159 A CA 1.216 53.145 52.037 -0.180 0.000 0.661 159 A CB -0.087 18.809 19.000 -0.174 0.000 0.801 159 A HN 0.371 nan 8.150 nan 0.000 0.452 160 K N -2.237 118.155 120.400 -0.013 0.000 3.658 160 K HA -0.178 4.142 4.320 -0.000 0.000 0.372 160 K C 0.449 177.051 176.600 0.004 0.000 0.598 160 K CA 1.751 58.043 56.287 0.008 0.000 1.635 160 K CB -2.188 30.330 32.500 0.030 0.000 1.178 160 K HN 0.871 nan 8.250 nan 0.000 0.470 161 S N 0.023 115.727 115.700 0.007 0.000 2.548 161 S HA 0.565 5.035 4.470 -0.000 0.000 0.276 161 S C -2.426 172.173 174.600 -0.001 0.000 1.129 161 S CA -1.158 57.044 58.200 0.003 0.000 0.931 161 S CB 2.440 65.647 63.200 0.010 0.000 1.068 161 S HN -0.171 nan 8.310 nan 0.000 0.480 162 P HA -0.134 nan 4.420 nan 0.000 0.216 162 P C 1.490 178.787 177.300 -0.005 0.000 1.150 162 P CA 1.662 64.753 63.100 -0.016 0.000 0.843 162 P CB 0.000 31.690 31.700 -0.018 0.000 0.787 163 S N -1.563 114.138 115.700 0.001 0.000 2.547 163 S HA -0.036 4.434 4.470 -0.000 0.000 0.235 163 S C 1.487 176.095 174.600 0.014 0.000 0.980 163 S CA 0.781 58.984 58.200 0.005 0.000 0.941 163 S CB -1.204 61.999 63.200 0.005 0.000 0.763 163 S HN 0.126 nan 8.310 nan 0.000 0.532 164 L N 0.448 121.688 121.223 0.028 0.000 2.693 164 L HA 0.265 4.604 4.340 -0.000 0.000 0.235 164 L C 1.936 178.871 176.870 0.108 0.000 1.127 164 L CA -0.074 54.800 54.840 0.056 0.000 0.914 164 L CB -0.030 42.078 42.059 0.081 0.000 1.193 164 L HN 0.160 nan 8.230 nan 0.000 0.502 165 V N 0.780 120.729 119.914 0.059 0.000 2.261 165 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 165 V C 2.489 178.616 176.094 0.054 0.000 1.047 165 V CA 2.411 64.739 62.300 0.047 0.000 1.015 165 V CB -0.898 30.917 31.823 -0.013 0.000 0.642 165 V HN 0.567 nan 8.190 nan 0.000 0.446 166 G N -1.256 107.559 108.800 0.026 0.000 2.441 166 G HA2 0.029 3.989 3.960 -0.000 0.000 0.212 166 G HA3 0.029 3.989 3.960 -0.000 0.000 0.212 166 G C 1.740 176.645 174.900 0.008 0.000 1.164 166 G CA 0.836 45.953 45.100 0.029 0.000 0.811 166 G HN 0.571 nan 8.290 nan 0.000 0.535 167 A N 0.220 123.037 122.820 -0.004 0.000 1.858 167 A HA 0.081 4.401 4.320 -0.000 0.000 0.216 167 A C 2.485 180.012 177.584 -0.095 0.000 1.190 167 A CA 2.104 54.132 52.037 -0.016 0.000 0.617 167 A CB -0.653 18.342 19.000 -0.008 0.000 0.827 167 A HN 0.258 nan 8.150 nan 0.000 0.443 168 V N -1.246 118.562 119.914 -0.177 0.000 2.949 168 V HA -0.016 4.104 4.120 -0.000 0.000 0.245 168 V C 1.792 177.372 176.094 -0.856 0.000 1.086 168 V CA 1.125 63.191 62.300 -0.390 0.000 1.097 168 V CB -0.691 30.940 31.823 -0.321 0.000 0.762 168 V HN 0.658 nan 8.190 nan 0.000 0.470 169 H N -0.440 118.359 119.070 -0.452 0.000 2.586 169 H HA 0.175 4.731 4.556 0.000 0.000 0.273 169 H C 0.550 175.610 175.328 -0.447 0.000 0.997 169 H CA 0.382 56.144 56.048 -0.477 0.000 1.177 169 H CB 0.215 29.881 29.762 -0.161 0.000 1.471 169 H HN 0.570 nan 8.280 nan 0.000 0.538 170 H N -1.271 117.843 119.070 0.074 0.000 2.921 170 H HA -0.137 4.419 4.556 -0.000 0.000 0.281 170 H C 0.463 175.835 175.328 0.074 0.000 1.165 170 H CA 0.659 56.740 56.048 0.054 0.000 1.151 170 H CB -2.095 27.686 29.762 0.031 0.000 1.311 170 H HN 0.446 nan 8.280 nan 0.000 0.361 171 A N 0.698 123.593 122.820 0.125 0.000 2.306 171 A HA 0.608 4.928 4.320 -0.000 0.000 0.330 171 A C 1.158 178.768 177.584 0.043 0.000 1.146 171 A CA 0.015 52.110 52.037 0.096 0.000 0.827 171 A CB 0.960 20.006 19.000 0.076 0.000 1.178 171 A HN 0.403 nan 8.150 nan 0.000 0.490 172 S N -0.039 115.669 115.700 0.014 0.000 2.578 172 S HA 0.446 4.916 4.470 -0.000 0.000 0.231 172 S C -0.001 174.540 174.600 -0.098 0.000 0.994 172 S CA 0.009 58.197 58.200 -0.020 0.000 0.956 172 S CB -0.460 62.741 63.200 0.003 0.000 0.870 172 S HN 0.504 nan 8.310 nan 0.000 0.494 173 I N 1.612 122.090 120.570 -0.154 0.000 2.569 173 I HA 0.505 4.675 4.170 -0.000 0.000 0.290 173 I C -1.170 174.806 176.117 -0.235 0.000 1.088 173 I CA -0.830 60.304 61.300 -0.277 0.000 1.047 173 I CB 2.313 39.968 38.000 -0.577 0.000 1.237 173 I HN 0.196 nan 8.210 nan 0.000 0.421 174 I N 5.505 125.952 120.570 -0.204 0.000 2.412 174 I HA 0.410 4.580 4.170 -0.000 0.000 0.296 174 I C -0.455 175.542 176.117 -0.200 0.000 0.987 174 I CA -0.189 61.008 61.300 -0.171 0.000 1.180 174 I CB 1.731 39.664 38.000 -0.111 0.000 1.340 174 I HN 0.694 nan 8.210 nan 0.000 0.455 175 E N 7.728 127.804 120.200 -0.207 0.000 2.179 175 E HA 0.580 4.930 4.350 -0.000 0.000 0.275 175 E C -1.600 174.926 176.600 -0.123 0.000 0.945 175 E CA -0.618 55.667 56.400 -0.191 0.000 0.792 175 E CB 1.622 31.165 29.700 -0.262 0.000 1.125 175 E HN 0.612 nan 8.360 nan 0.000 0.397 176 I N 2.526 123.054 120.570 -0.070 0.000 2.769 176 I HA 0.212 4.382 4.170 -0.000 0.000 0.298 176 I C 0.218 176.341 176.117 0.010 0.000 1.128 176 I CA -0.887 60.390 61.300 -0.037 0.000 1.031 176 I CB 2.363 40.340 38.000 -0.038 0.000 1.235 176 I HN 0.621 nan 8.210 nan 0.000 0.423 177 T N 1.062 115.627 114.554 0.019 0.000 2.860 177 T HA 0.240 4.590 4.350 -0.000 0.000 0.299 177 T C -2.050 172.668 174.700 0.030 0.000 1.045 177 T CA -1.315 60.820 62.100 0.058 0.000 1.071 177 T CB 1.065 69.961 68.868 0.047 0.000 0.985 177 T HN 0.300 nan 8.240 nan 0.000 0.537 178 P HA -0.056 nan 4.420 nan 0.000 0.216 178 P C 1.665 178.948 177.300 -0.029 0.000 1.150 178 P CA 1.531 64.611 63.100 -0.035 0.000 0.837 178 P CB -0.291 31.353 31.700 -0.094 0.000 0.786 179 A N -0.088 122.727 122.820 -0.008 0.000 1.883 179 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 179 A C 2.185 179.763 177.584 -0.010 0.000 1.186 179 A CA 1.830 53.862 52.037 -0.008 0.000 0.624 179 A CB -1.428 17.574 19.000 0.004 0.000 0.822 179 A HN 0.230 nan 8.150 nan 0.000 0.444 180 Q N -1.161 118.634 119.800 -0.007 0.000 2.224 180 Q HA -0.064 4.276 4.340 -0.000 0.000 0.203 180 Q C 2.067 178.057 176.000 -0.017 0.000 0.970 180 Q CA 1.280 57.076 55.803 -0.012 0.000 0.865 180 Q CB -0.318 28.412 28.738 -0.013 0.000 0.922 180 Q HN 0.811 nan 8.270 nan 0.000 0.445 181 M N 0.812 120.401 119.600 -0.020 0.000 2.159 181 M HA -0.188 4.292 4.480 -0.000 0.000 0.263 181 M C 1.727 178.014 176.300 -0.022 0.000 1.063 181 M CA 1.584 56.870 55.300 -0.023 0.000 1.110 181 M CB 0.097 32.679 32.600 -0.030 0.000 1.374 181 M HN 0.059 nan 8.290 nan 0.000 0.411 182 R N -0.155 120.331 120.500 -0.023 0.000 2.148 182 R HA 0.025 4.365 4.340 -0.000 0.000 0.227 182 R C 0.676 176.966 176.300 -0.015 0.000 1.103 182 R CA 0.267 56.355 56.100 -0.020 0.000 0.983 182 R CB -0.462 29.825 30.300 -0.022 0.000 0.874 182 R HN 0.310 nan 8.270 nan 0.000 0.451 183 R N 1.891 122.383 120.500 -0.014 0.000 2.446 183 R HA -0.005 4.335 4.340 -0.000 0.000 0.325 183 R C -1.785 174.508 176.300 -0.011 0.000 0.997 183 R CA -1.030 55.063 56.100 -0.011 0.000 1.010 183 R CB 0.338 30.633 30.300 -0.010 0.000 0.946 183 R HN -0.017 nan 8.270 nan 0.000 0.422 184 P HA -0.224 nan 4.420 nan 0.000 0.221 184 P C 0.995 178.290 177.300 -0.009 0.000 1.160 184 P CA 1.950 65.045 63.100 -0.009 0.000 0.933 184 P CB 0.121 31.817 31.700 -0.007 0.000 0.793 185 G N -1.935 106.860 108.800 -0.008 0.000 2.712 185 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.212 185 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.212 185 G C 1.447 176.341 174.900 -0.010 0.000 1.142 185 G CA 0.016 45.111 45.100 -0.008 0.000 0.789 185 G HN 0.234 nan 8.290 nan 0.000 0.535 186 I N 0.580 121.143 120.570 -0.012 0.000 2.113 186 I HA -0.147 4.023 4.170 -0.000 0.000 0.238 186 I C 2.568 178.674 176.117 -0.018 0.000 1.070 186 I CA 1.061 62.352 61.300 -0.015 0.000 1.332 186 I CB -0.166 37.824 38.000 -0.017 0.000 1.044 186 I HN 0.109 nan 8.210 nan 0.000 0.402 187 I N 0.545 121.104 120.570 -0.018 0.000 2.335 187 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 187 I C 2.298 178.405 176.117 -0.016 0.000 1.129 187 I CA 1.464 62.752 61.300 -0.019 0.000 1.402 187 I CB -0.337 37.653 38.000 -0.017 0.000 1.069 187 I HN 0.309 nan 8.210 nan 0.000 0.424 188 E N 0.803 120.995 120.200 -0.013 0.000 2.076 188 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 188 E C 2.383 178.977 176.600 -0.011 0.000 0.979 188 E CA 1.105 57.498 56.400 -0.011 0.000 0.807 188 E CB -0.148 29.547 29.700 -0.009 0.000 0.761 188 E HN 0.472 nan 8.360 nan 0.000 0.454 189 A N 0.981 123.794 122.820 -0.011 0.000 1.877 189 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 189 A C 2.320 179.897 177.584 -0.013 0.000 1.186 189 A CA 1.752 53.782 52.037 -0.010 0.000 0.620 189 A CB -0.578 18.416 19.000 -0.010 0.000 0.822 189 A HN 0.142 nan 8.150 nan 0.000 0.443 190 S N -0.450 115.240 115.700 -0.018 0.000 2.400 190 S HA -0.134 4.336 4.470 -0.000 0.000 0.232 190 S C 2.091 176.679 174.600 -0.020 0.000 1.025 190 S CA 1.145 59.331 58.200 -0.023 0.000 0.993 190 S CB -0.275 62.906 63.200 -0.031 0.000 0.808 190 S HN 0.463 nan 8.310 nan 0.000 0.478 191 R N 1.545 122.036 120.500 -0.016 0.000 2.090 191 R HA 0.086 4.426 4.340 -0.000 0.000 0.228 191 R C 2.294 178.588 176.300 -0.009 0.000 1.110 191 R CA 1.019 57.111 56.100 -0.013 0.000 0.973 191 R CB -0.620 29.672 30.300 -0.012 0.000 0.869 191 R HN 0.456 nan 8.270 nan 0.000 0.440 192 K N 0.603 120.998 120.400 -0.008 0.000 2.057 192 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 192 K C 1.793 178.391 176.600 -0.004 0.000 1.049 192 K CA 1.449 57.733 56.287 -0.005 0.000 0.931 192 K CB -0.061 32.437 32.500 -0.004 0.000 0.714 192 K HN 0.090 nan 8.250 nan 0.000 0.440 193 A N 0.343 123.160 122.820 -0.006 0.000 2.121 193 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 193 A C 1.461 179.043 177.584 -0.004 0.000 1.154 193 A CA 1.286 53.320 52.037 -0.004 0.000 0.679 193 A CB -0.688 18.307 19.000 -0.007 0.000 0.795 193 A HN 0.642 nan 8.150 nan 0.000 0.458 194 G N -1.583 107.213 108.800 -0.007 0.000 2.137 194 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.237 194 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.237 194 G C -0.013 174.880 174.900 -0.011 0.000 1.002 194 G CA 0.279 45.376 45.100 -0.005 0.000 0.702 194 G HN 0.496 nan 8.290 nan 0.000 0.515 195 L N -0.207 121.003 121.223 -0.021 0.000 2.421 195 L HA 0.589 4.929 4.340 -0.000 0.000 0.263 195 L C 0.811 177.656 176.870 -0.042 0.000 1.122 195 L CA -0.856 53.961 54.840 -0.038 0.000 0.804 195 L CB 0.769 42.799 42.059 -0.049 0.000 1.150 195 L HN 0.145 nan 8.230 nan 0.000 0.457 196 E N 1.629 121.791 120.200 -0.064 0.000 2.277 196 E HA 0.486 4.836 4.350 -0.000 0.000 0.274 196 E C -0.954 175.606 176.600 -0.068 0.000 1.022 196 E CA -0.488 55.890 56.400 -0.036 0.000 0.853 196 E CB 1.927 31.616 29.700 -0.019 0.000 1.086 196 E HN 0.356 nan 8.360 nan 0.000 0.397 197 I N 2.714 123.275 120.570 -0.015 0.000 2.441 197 I HA 0.386 4.556 4.170 -0.000 0.000 0.295 197 I C -0.247 175.873 176.117 0.006 0.000 0.994 197 I CA -0.578 60.700 61.300 -0.038 0.000 1.144 197 I CB 1.355 39.337 38.000 -0.030 0.000 1.314 197 I HN 0.377 nan 8.210 nan 0.000 0.445 198 M N 6.634 126.189 119.600 -0.074 0.000 2.393 198 M HA 0.590 5.070 4.480 -0.000 0.000 0.299 198 M C -1.975 174.295 176.300 -0.050 0.000 1.103 198 M CA -0.571 54.692 55.300 -0.062 0.000 0.910 198 M CB 2.106 34.567 32.600 -0.231 0.000 1.659 198 M HN 0.300 nan 8.290 nan 0.000 0.445 199 V N 4.635 124.536 119.914 -0.021 0.000 2.417 199 V HA 0.342 4.462 4.120 -0.000 0.000 0.291 199 V C -1.269 174.853 176.094 0.046 0.000 1.024 199 V CA -0.619 61.683 62.300 0.003 0.000 0.861 199 V CB 1.459 33.270 31.823 -0.021 0.000 0.985 199 V HN 0.795 nan 8.190 nan 0.000 0.436 200 Y N 5.453 125.732 120.300 -0.036 0.000 2.383 200 Y HA 0.459 5.009 4.550 -0.000 0.000 0.344 200 Y C -0.219 175.719 175.900 0.064 0.000 0.986 200 Y CA 0.173 58.260 58.100 -0.022 0.000 1.175 200 Y CB 0.752 39.177 38.460 -0.059 0.000 1.152 200 Y HN 0.701 nan 8.280 nan 0.000 0.511 201 Y N 3.491 123.507 120.300 -0.473 0.000 3.034 201 Y HA 0.449 4.999 4.550 -0.000 0.000 0.139 201 Y C 1.575 177.203 175.900 -0.453 0.000 0.876 201 Y CA 0.313 58.212 58.100 -0.337 0.000 1.866 201 Y CB 0.382 38.672 38.460 -0.283 0.000 1.273 201 Y HN 0.583 nan 8.280 nan 0.000 0.317 202 G N 0.900 109.284 108.800 -0.693 0.000 2.143 202 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.249 202 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.249 202 G C 0.498 174.996 174.900 -0.670 0.000 0.981 202 G CA 0.527 45.292 45.100 -0.557 0.000 0.665 202 G HN 0.960 nan 8.290 nan 0.000 0.528 203 G N -0.488 107.388 108.800 -1.540 0.000 2.568 203 G HA2 0.564 4.524 3.960 -0.000 0.000 0.293 203 G HA3 0.564 4.524 3.960 -0.000 0.000 0.293 203 G C 0.471 175.224 174.900 -0.244 0.000 1.347 203 G CA 0.430 44.981 45.100 -0.915 0.000 1.039 203 G HN 0.461 nan 8.290 nan 0.000 0.523 204 D N -1.087 119.376 120.400 0.105 0.000 2.479 204 D HA 0.022 4.662 4.640 -0.000 0.000 0.218 204 D C -0.378 176.133 176.300 0.352 0.000 1.177 204 D CA -0.261 53.906 54.000 0.278 0.000 0.830 204 D CB 0.456 41.346 40.800 0.150 0.000 1.014 204 D HN 0.217 nan 8.370 nan 0.000 0.503 205 D N 1.315 121.970 120.400 0.424 0.000 2.346 205 D HA 0.007 4.647 4.640 -0.000 0.000 0.260 205 D C 1.189 177.678 176.300 0.316 0.000 1.252 205 D CA -0.339 53.834 54.000 0.287 0.000 0.895 205 D CB 1.261 42.184 40.800 0.204 0.000 1.097 205 D HN -0.187 nan 8.370 nan 0.000 0.489 206 M N 4.214 123.957 119.600 0.239 0.000 2.195 206 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 206 M C 1.949 178.335 176.300 0.144 0.000 1.066 206 M CA 1.421 56.844 55.300 0.206 0.000 1.089 206 M CB -0.629 32.034 32.600 0.106 0.000 1.377 206 M HN 0.586 nan 8.290 nan 0.000 0.411 207 A N -0.985 121.883 122.820 0.080 0.000 1.865 207 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 207 A C 2.197 179.765 177.584 -0.026 0.000 1.191 207 A CA 2.230 54.280 52.037 0.021 0.000 0.623 207 A CB -1.255 17.748 19.000 0.005 0.000 0.826 207 A HN 0.329 nan 8.150 nan 0.000 0.444 208 V N -0.065 119.780 119.914 -0.114 0.000 2.287 208 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 208 V C 2.445 178.391 176.094 -0.246 0.000 1.053 208 V CA 2.211 64.309 62.300 -0.337 0.000 1.027 208 V CB -1.341 29.968 31.823 -0.857 0.000 0.646 208 V HN 0.648 nan 8.190 nan 0.000 0.447 209 H N 0.621 119.685 119.070 -0.011 0.000 2.352 209 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 209 H C 2.593 177.989 175.328 0.113 0.000 1.097 209 H CA 2.446 58.608 56.048 0.191 0.000 1.311 209 H CB -0.145 29.767 29.762 0.250 0.000 1.377 209 H HN 0.516 nan 8.280 nan 0.000 0.504 210 R N 1.519 122.091 120.500 0.120 0.000 2.092 210 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 210 R C 2.123 178.439 176.300 0.026 0.000 1.119 210 R CA 1.574 57.688 56.100 0.024 0.000 0.970 210 R CB -0.936 29.366 30.300 0.003 0.000 0.864 210 R HN 0.565 nan 8.270 nan 0.000 0.440 211 E N 0.235 120.441 120.200 0.009 0.000 2.007 211 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 211 E C 2.100 178.713 176.600 0.022 0.000 0.999 211 E CA 1.536 57.931 56.400 -0.009 0.000 0.811 211 E CB -0.220 29.447 29.700 -0.054 0.000 0.762 211 E HN 0.579 nan 8.360 nan 0.000 0.450 212 I N 1.156 121.747 120.570 0.035 0.000 2.145 212 I HA -0.331 3.839 4.170 -0.000 0.000 0.244 212 I C 2.571 178.798 176.117 0.184 0.000 1.075 212 I CA 1.313 62.662 61.300 0.081 0.000 1.332 212 I CB -0.397 37.650 38.000 0.078 0.000 1.033 212 I HN 0.228 nan 8.210 nan 0.000 0.410 213 A N -0.732 122.274 122.820 0.310 0.000 2.070 213 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 213 A C 2.298 179.946 177.584 0.108 0.000 1.159 213 A CA 2.186 54.391 52.037 0.279 0.000 0.656 213 A CB -0.734 18.257 19.000 -0.016 0.000 0.800 213 A HN 0.401 nan 8.150 nan 0.000 0.453 214 T N -0.389 114.203 114.554 0.063 0.000 3.057 214 T HA 0.146 4.496 4.350 -0.000 0.000 0.254 214 T C 0.934 175.646 174.700 0.021 0.000 1.094 214 T CA 0.666 62.781 62.100 0.025 0.000 1.088 214 T CB -0.117 68.756 68.868 0.007 0.000 0.934 214 T HN 0.428 nan 8.240 nan 0.000 0.497 215 S N 1.419 117.136 115.700 0.027 0.000 2.686 215 S HA 0.241 4.711 4.470 -0.000 0.000 0.270 215 S C 0.053 174.658 174.600 0.009 0.000 1.194 215 S CA -0.690 57.517 58.200 0.011 0.000 0.990 215 S CB 0.795 63.996 63.200 0.003 0.000 1.029 215 S HN 0.264 nan 8.310 nan 0.000 0.560 216 D N 1.341 121.740 120.400 -0.002 0.000 2.619 216 D HA 0.345 4.985 4.640 -0.000 0.000 0.224 216 D C -1.203 175.089 176.300 -0.014 0.000 1.133 216 D CA -0.037 53.958 54.000 -0.008 0.000 1.017 216 D CB -0.407 40.386 40.800 -0.011 0.000 1.077 216 D HN 0.084 nan 8.370 nan 0.000 0.503 217 V N 2.648 122.555 119.914 -0.012 0.000 2.604 217 V HA 0.211 4.331 4.120 -0.000 0.000 0.305 217 V C 0.789 176.850 176.094 -0.055 0.000 1.043 217 V CA -0.750 61.536 62.300 -0.023 0.000 0.888 217 V CB 2.087 33.902 31.823 -0.014 0.000 0.995 217 V HN 0.271 nan 8.190 nan 0.000 0.429 218 D N 2.048 122.405 120.400 -0.072 0.000 2.183 218 D HA 0.043 4.683 4.640 -0.000 0.000 0.205 218 D C -0.413 175.610 176.300 -0.461 0.000 0.962 218 D CA 1.712 55.566 54.000 -0.243 0.000 0.849 218 D CB 0.412 41.096 40.800 -0.194 0.000 0.978 218 D HN 0.534 nan 8.370 nan 0.000 0.488 219 Y N -0.684 119.520 120.300 -0.161 0.000 2.581 219 Y HA 0.487 5.037 4.550 -0.000 0.000 0.345 219 Y C -0.493 175.283 175.900 -0.208 0.000 1.036 219 Y CA -1.069 56.916 58.100 -0.190 0.000 1.042 219 Y CB 2.272 40.591 38.460 -0.234 0.000 1.289 219 Y HN -0.300 nan 8.280 nan 0.000 0.471 220 I N 2.298 122.810 120.570 -0.097 0.000 2.439 220 I HA 0.368 4.538 4.170 -0.000 0.000 0.283 220 I C -1.128 174.932 176.117 -0.095 0.000 1.023 220 I CA -0.391 60.790 61.300 -0.199 0.000 1.100 220 I CB 0.669 38.335 38.000 -0.557 0.000 1.238 220 I HN 0.779 nan 8.210 nan 0.000 0.445 221 N N 8.014 126.691 118.700 -0.039 0.000 2.439 221 N HA 0.393 5.133 4.740 -0.000 0.000 0.243 221 N C -1.014 174.369 175.510 -0.212 0.000 1.088 221 N CA -0.573 52.479 53.050 0.004 0.000 0.940 221 N CB 0.511 39.094 38.487 0.160 0.000 1.180 221 N HN 0.465 nan 8.380 nan 0.000 0.505 222 L N 0.997 122.155 121.223 -0.108 0.000 2.230 222 L HA 0.657 4.997 4.340 -0.000 0.000 0.255 222 L C -0.007 176.857 176.870 -0.011 0.000 1.039 222 L CA -0.583 54.175 54.840 -0.137 0.000 0.846 222 L CB 0.807 42.889 42.059 0.038 0.000 1.419 222 L HN 0.098 nan 8.230 nan 0.000 0.435 223 D N -0.673 119.718 120.400 -0.015 0.000 2.433 223 D HA 0.208 4.848 4.640 -0.000 0.000 0.211 223 D C -0.207 176.150 176.300 0.095 0.000 1.114 223 D CA 0.420 54.461 54.000 0.067 0.000 0.837 223 D CB 0.566 41.386 40.800 0.034 0.000 0.984 223 D HN 0.449 nan 8.370 nan 0.000 0.505 224 R N 0.598 121.170 120.500 0.121 0.000 2.855 224 R HA 0.197 4.537 4.340 -0.000 0.000 0.261 224 R C -2.246 174.133 176.300 0.132 0.000 1.826 224 R CA -1.183 55.007 56.100 0.150 0.000 1.435 224 R CB 1.848 32.234 30.300 0.143 0.000 1.383 224 R HN -0.171 nan 8.270 nan 0.000 0.583 225 P HA -0.232 nan 4.420 nan 0.000 0.218 225 P C 0.970 178.331 177.300 0.103 0.000 1.148 225 P CA 1.328 64.510 63.100 0.138 0.000 0.822 225 P CB 0.232 32.005 31.700 0.121 0.000 0.784 226 D N 0.065 120.505 120.400 0.066 0.000 2.092 226 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 226 D C 1.916 178.207 176.300 -0.016 0.000 0.994 226 D CA 1.318 55.324 54.000 0.011 0.000 0.828 226 D CB -1.102 39.681 40.800 -0.029 0.000 0.963 226 D HN 0.190 nan 8.370 nan 0.000 0.450 227 L N -0.708 120.486 121.223 -0.049 0.000 1.961 227 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 227 L C 2.845 179.606 176.870 -0.182 0.000 1.072 227 L CA 1.394 56.134 54.840 -0.166 0.000 0.749 227 L CB -0.781 41.062 42.059 -0.361 0.000 0.889 227 L HN -0.064 nan 8.230 nan 0.000 0.432 228 F N 0.821 120.600 119.950 -0.285 0.000 2.202 228 F HA -0.248 4.279 4.527 -0.000 0.000 0.301 228 F C 2.425 178.219 175.800 -0.012 0.000 1.082 228 F CA 1.177 59.134 58.000 -0.071 0.000 1.313 228 F CB -0.202 38.859 39.000 0.102 0.000 1.024 228 F HN 0.031 nan 8.300 nan 0.000 0.495 229 A N 0.036 122.900 122.820 0.073 0.000 1.933 229 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 229 A C 2.409 179.940 177.584 -0.087 0.000 1.175 229 A CA 1.650 53.701 52.037 0.024 0.000 0.628 229 A CB -1.441 17.593 19.000 0.056 0.000 0.814 229 A HN 0.463 nan 8.150 nan 0.000 0.444 230 A N -0.344 122.414 122.820 -0.104 0.000 1.845 230 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 230 A C 2.196 179.688 177.584 -0.154 0.000 1.195 230 A CA 1.903 53.877 52.037 -0.104 0.000 0.616 230 A CB -1.224 17.724 19.000 -0.086 0.000 0.832 230 A HN 0.481 nan 8.150 nan 0.000 0.443 231 V N 0.266 120.043 119.914 -0.228 0.000 2.317 231 V HA -0.323 3.797 4.120 -0.000 0.000 0.251 231 V C 2.689 178.595 176.094 -0.314 0.000 1.065 231 V CA 2.553 64.688 62.300 -0.276 0.000 1.049 231 V CB -0.900 30.696 31.823 -0.378 0.000 0.651 231 V HN 0.656 nan 8.190 nan 0.000 0.450 232 R N -0.304 119.947 120.500 -0.415 0.000 2.092 232 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 232 R C 2.529 178.751 176.300 -0.130 0.000 1.119 232 R CA 1.561 57.492 56.100 -0.283 0.000 0.970 232 R CB -0.253 29.918 30.300 -0.216 0.000 0.864 232 R HN 0.488 nan 8.270 nan 0.000 0.440 233 S N -0.287 115.350 115.700 -0.105 0.000 2.382 233 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 233 S C 1.785 176.348 174.600 -0.061 0.000 1.027 233 S CA 1.226 59.389 58.200 -0.061 0.000 0.991 233 S CB -0.294 62.877 63.200 -0.050 0.000 0.823 233 S HN 0.677 nan 8.310 nan 0.000 0.469 234 G N 1.460 110.213 108.800 -0.080 0.000 2.442 234 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 234 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 234 G C 1.328 176.193 174.900 -0.058 0.000 1.141 234 G CA 0.818 45.879 45.100 -0.066 0.000 0.763 234 G HN 0.346 nan 8.290 nan 0.000 0.554 235 M N 0.986 120.544 119.600 -0.071 0.000 2.200 235 M HA 0.148 4.628 4.480 -0.000 0.000 0.265 235 M C 3.020 179.299 176.300 -0.035 0.000 1.066 235 M CA 1.060 56.329 55.300 -0.052 0.000 1.127 235 M CB -1.170 31.394 32.600 -0.060 0.000 1.379 235 M HN 0.305 nan 8.290 nan 0.000 0.420 236 A N 0.302 123.101 122.820 -0.035 0.000 1.908 236 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 236 A C 2.166 179.739 177.584 -0.020 0.000 1.181 236 A CA 2.100 54.124 52.037 -0.022 0.000 0.627 236 A CB -0.848 18.140 19.000 -0.020 0.000 0.818 236 A HN 0.588 nan 8.150 nan 0.000 0.445 237 E N -0.005 120.181 120.200 -0.023 0.000 2.038 237 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 237 E C 1.981 178.571 176.600 -0.017 0.000 1.000 237 E CA 1.479 57.868 56.400 -0.019 0.000 0.803 237 E CB -0.273 29.415 29.700 -0.021 0.000 0.750 237 E HN 0.646 nan 8.360 nan 0.000 0.448 238 L N 0.506 121.718 121.223 -0.019 0.000 2.042 238 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 238 L C 3.116 179.978 176.870 -0.013 0.000 1.076 238 L CA 1.310 56.140 54.840 -0.016 0.000 0.749 238 L CB -1.355 40.693 42.059 -0.018 0.000 0.893 238 L HN 0.293 nan 8.230 nan 0.000 0.432 239 L N -0.179 121.036 121.223 -0.013 0.000 2.187 239 L HA -0.057 4.283 4.340 -0.000 0.000 0.213 239 L C 1.740 178.605 176.870 -0.009 0.000 1.100 239 L CA 1.500 56.334 54.840 -0.010 0.000 0.765 239 L CB -1.371 40.682 42.059 -0.010 0.000 0.904 239 L HN 0.126 nan 8.230 nan 0.000 0.437 240 L N 0.000 121.217 121.223 -0.009 0.000 2.949 240 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 240 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 240 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 240 L HN 0.000 nan 8.230 nan 0.000 0.502