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 2duu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTIRVAINGF GRIGRNFLRC WFGRQNTDLE VVAINNTSDA RTAAHLLEYD DATA SEQUENCE SVLGRFNADI SYDENSITVN GKTMKIVCDR NPLNLPWKEW DIDLVIESTG DATA SEQUENCE VFVTAEGASK HIQAGAKKVL ITAPGKAEGV GTYVIGVNDS EYRHEDFAVI DATA SEQUENCE SNASCTTNCL APVAKVLHDN FGIIKGTMTT THSYXXXXXX XXXXXXXXXX DATA SEQUENCE ARAAAVNIVP TTTGAAKAVA LVIPELKGKL NGIALRVPTP NVSVVDLVVQ DATA SEQUENCE VEKPTITEQV NEVLQKASQT TMKGIIKYSD LPLVSSDFRG TDESSIVDSS DATA SEQUENCE LTLVMDGDLV KVIAWYDNEW GYSQRVVDLA ELAARKSG 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 T N 3.046 117.604 114.554 0.006 0.000 2.782 2 T HA 0.546 4.896 4.350 0.000 0.000 0.298 2 T C 0.074 174.774 174.700 0.000 0.000 0.944 2 T CA -0.735 61.373 62.100 0.013 0.000 1.001 2 T CB -0.763 68.122 68.868 0.028 0.000 0.932 2 T HN 0.586 nan 8.240 nan 0.000 0.524 3 I N 2.601 123.164 120.570 -0.013 0.000 2.836 3 I HA 0.445 4.615 4.170 0.000 0.000 0.285 3 I C 0.258 176.340 176.117 -0.057 0.000 1.174 3 I CA -0.809 60.473 61.300 -0.030 0.000 1.405 3 I CB 0.557 38.537 38.000 -0.034 0.000 1.385 3 I HN 0.413 nan 8.210 nan 0.000 0.594 4 R N 4.499 124.961 120.500 -0.063 0.000 2.202 4 R HA 0.579 4.919 4.340 0.000 0.000 0.334 4 R C -0.978 175.229 176.300 -0.155 0.000 1.036 4 R CA -0.642 55.405 56.100 -0.088 0.000 0.878 4 R CB 1.565 31.839 30.300 -0.044 0.000 1.067 4 R HN 0.531 nan 8.270 nan 0.000 0.457 5 V N 1.953 121.739 119.914 -0.215 0.000 2.630 5 V HA 0.714 4.834 4.120 0.000 0.000 0.305 5 V C -0.090 175.818 176.094 -0.310 0.000 1.046 5 V CA -0.859 61.265 62.300 -0.293 0.000 0.934 5 V CB 1.810 33.432 31.823 -0.335 0.000 1.003 5 V HN 0.879 nan 8.190 nan 0.000 0.451 6 A N 4.787 127.357 122.820 -0.417 0.000 2.374 6 A HA 0.844 5.164 4.320 0.000 0.000 0.305 6 A C -0.868 176.499 177.584 -0.361 0.000 1.053 6 A CA -0.538 51.253 52.037 -0.411 0.000 0.726 6 A CB 0.896 19.355 19.000 -0.901 0.000 1.229 6 A HN 0.751 nan 8.150 nan 0.000 0.431 7 I N 2.299 122.770 120.570 -0.164 0.000 2.304 7 I HA 0.193 4.363 4.170 0.000 0.000 0.291 7 I C -0.005 176.148 176.117 0.061 0.000 1.018 7 I CA -0.475 60.759 61.300 -0.109 0.000 1.260 7 I CB 1.305 39.313 38.000 0.014 0.000 1.390 7 I HN 0.676 nan 8.210 nan 0.000 0.475 8 N N 5.036 123.761 118.700 0.041 0.000 2.426 8 N HA 0.579 5.319 4.740 0.000 0.000 0.257 8 N C -0.278 175.349 175.510 0.196 0.000 1.002 8 N CA 0.320 53.493 53.050 0.205 0.000 0.942 8 N CB 1.116 39.740 38.487 0.227 0.000 1.112 8 N HN 0.864 nan 8.380 nan 0.000 0.499 9 G N 2.514 111.460 108.800 0.244 0.000 3.190 9 G HA2 -0.164 3.797 3.960 0.000 0.000 0.686 9 G HA3 -0.164 3.797 3.960 0.000 0.000 0.686 9 G C -0.990 174.099 174.900 0.315 0.000 1.033 9 G CA -0.780 44.461 45.100 0.235 0.000 0.797 9 G HN 0.480 nan 8.290 nan 0.000 0.567 10 F N 3.889 123.903 119.950 0.107 0.000 2.739 10 F HA 0.568 5.095 4.527 0.000 0.000 0.345 10 F C 1.078 176.941 175.800 0.106 0.000 1.373 10 F CA -0.009 58.057 58.000 0.110 0.000 1.160 10 F CB 0.248 39.322 39.000 0.123 0.000 1.137 10 F HN 0.770 nan 8.300 nan 0.000 0.524 11 G N 0.821 109.633 108.800 0.020 0.000 2.882 11 G HA2 0.178 4.138 3.960 0.000 0.000 0.164 11 G HA3 0.178 4.138 3.960 0.000 0.000 0.164 11 G C 1.162 176.014 174.900 -0.080 0.000 1.429 11 G CA -0.346 44.745 45.100 -0.014 0.000 1.059 11 G HN 0.128 nan 8.290 nan 0.000 0.581 12 R N -0.820 119.673 120.500 -0.011 0.000 2.103 12 R HA -0.110 4.230 4.340 0.000 0.000 0.234 12 R C 2.521 178.836 176.300 0.024 0.000 1.132 12 R CA 1.298 57.405 56.100 0.012 0.000 0.925 12 R CB -0.825 29.508 30.300 0.056 0.000 0.842 12 R HN 0.383 nan 8.270 nan 0.000 0.430 13 I N 0.011 120.618 120.570 0.061 0.000 2.142 13 I HA -0.165 4.005 4.170 0.000 0.000 0.240 13 I C 2.550 178.718 176.117 0.085 0.000 1.078 13 I CA 1.677 63.043 61.300 0.109 0.000 1.343 13 I CB -1.961 36.126 38.000 0.145 0.000 1.046 13 I HN 0.283 nan 8.210 nan 0.000 0.405 14 G N 0.619 109.438 108.800 0.031 0.000 2.491 14 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 14 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 14 G C 1.962 176.836 174.900 -0.044 0.000 1.180 14 G CA 0.721 45.854 45.100 0.056 0.000 0.774 14 G HN 0.293 nan 8.290 nan 0.000 0.562 15 R N 0.012 120.252 120.500 -0.433 0.000 2.083 15 R HA -0.090 4.250 4.340 0.000 0.000 0.237 15 R C 2.591 178.835 176.300 -0.094 0.000 1.137 15 R CA 1.540 57.336 56.100 -0.506 0.000 0.951 15 R CB -0.336 29.637 30.300 -0.545 0.000 0.851 15 R HN 0.296 nan 8.270 nan 0.000 0.434 16 N N 0.067 118.774 118.700 0.011 0.000 2.104 16 N HA -0.193 4.547 4.740 0.000 0.000 0.190 16 N C 1.378 176.905 175.510 0.028 0.000 1.024 16 N CA 1.203 54.322 53.050 0.115 0.000 0.853 16 N CB -0.343 38.240 38.487 0.160 0.000 1.008 16 N HN 0.120 nan 8.380 nan 0.000 0.424 17 F N 1.098 121.016 119.950 -0.053 0.000 2.095 17 F HA -0.119 4.408 4.527 0.000 0.000 0.298 17 F C 2.035 177.862 175.800 0.045 0.000 1.104 17 F CA 1.189 59.156 58.000 -0.055 0.000 1.232 17 F CB -0.310 38.657 39.000 -0.054 0.000 0.987 17 F HN 0.033 nan 8.300 nan 0.000 0.475 18 L N -0.039 121.353 121.223 0.281 0.000 1.989 18 L HA -0.257 4.083 4.340 0.000 0.000 0.211 18 L C 2.768 179.811 176.870 0.289 0.000 1.071 18 L CA 1.605 56.666 54.840 0.369 0.000 0.749 18 L CB -0.492 41.870 42.059 0.505 0.000 0.890 18 L HN 0.123 nan 8.230 nan 0.000 0.431 19 R N -1.130 119.389 120.500 0.032 0.000 2.080 19 R HA -0.209 4.131 4.340 0.000 0.000 0.236 19 R C 2.321 178.685 176.300 0.107 0.000 1.137 19 R CA 1.857 57.887 56.100 -0.117 0.000 0.943 19 R CB -0.947 29.268 30.300 -0.141 0.000 0.846 19 R HN 0.449 nan 8.270 nan 0.000 0.431 20 C N -0.427 118.847 119.300 -0.044 0.000 2.401 20 C HA -0.177 4.283 4.460 0.000 0.000 0.276 20 C C 2.391 177.314 174.990 -0.111 0.000 1.233 20 C CA 0.429 59.334 59.018 -0.190 0.000 1.753 20 C CB -1.085 26.347 27.740 -0.513 0.000 2.029 20 C HN 0.666 nan 8.230 nan 0.000 0.478 21 W N 0.831 121.900 121.300 -0.384 0.000 2.353 21 W HA 0.049 4.709 4.660 0.000 0.000 0.319 21 W C 0.815 177.215 176.519 -0.199 0.000 1.207 21 W CA 0.823 57.927 57.345 -0.402 0.000 1.291 21 W CB -0.907 28.209 29.460 -0.574 0.000 1.159 21 W HN 0.118 nan 8.180 nan 0.000 0.478 22 F N 0.639 120.443 119.950 -0.243 0.000 2.539 22 F HA 0.324 4.851 4.527 0.000 0.000 0.340 22 F C 1.836 177.552 175.800 -0.139 0.000 1.185 22 F CA 2.008 59.818 58.000 -0.317 0.000 1.333 22 F CB 0.026 39.048 39.000 0.036 0.000 1.152 22 F HN 0.330 nan 8.300 nan 0.000 0.602 23 G N 0.542 109.391 108.800 0.081 0.000 2.284 23 G HA2 -0.267 3.693 3.960 0.000 0.000 0.247 23 G HA3 -0.267 3.693 3.960 0.000 0.000 0.247 23 G C 0.525 175.417 174.900 -0.014 0.000 1.012 23 G CA -0.419 44.725 45.100 0.073 0.000 0.618 23 G HN 0.467 nan 8.290 nan 0.000 0.521 24 R N 1.048 121.481 120.500 -0.111 0.000 2.389 24 R HA 0.337 4.677 4.340 0.000 0.000 0.295 24 R C 1.917 178.156 176.300 -0.102 0.000 1.075 24 R CA 0.306 56.342 56.100 -0.108 0.000 1.005 24 R CB 0.992 31.207 30.300 -0.142 0.000 0.987 24 R HN 0.592 nan 8.270 nan 0.000 0.452 25 Q N 1.665 121.432 119.800 -0.055 0.000 2.062 25 Q HA -0.161 4.179 4.340 0.000 0.000 0.209 25 Q C 0.139 176.105 176.000 -0.057 0.000 0.996 25 Q CA 1.755 57.531 55.803 -0.044 0.000 0.859 25 Q CB -0.123 28.600 28.738 -0.024 0.000 0.920 25 Q HN 0.481 nan 8.270 nan 0.000 0.415 26 N N -1.599 117.069 118.700 -0.053 0.000 2.831 26 N HA 0.606 5.346 4.740 0.000 0.000 0.276 26 N C -1.236 174.257 175.510 -0.028 0.000 1.416 26 N CA -0.203 52.823 53.050 -0.041 0.000 0.799 26 N CB 2.224 40.700 38.487 -0.018 0.000 1.554 26 N HN 0.124 nan 8.380 nan 0.000 0.541 27 T N -0.606 113.958 114.554 0.016 0.000 3.128 27 T HA 0.199 4.549 4.350 0.000 0.000 0.363 27 T C -1.606 173.156 174.700 0.103 0.000 1.610 27 T CA -0.421 61.739 62.100 0.100 0.000 1.126 27 T CB 0.724 69.749 68.868 0.262 0.000 1.416 27 T HN 0.297 nan 8.240 nan 0.000 0.480 28 D N 2.688 123.141 120.400 0.089 0.000 2.402 28 D HA 0.357 4.997 4.640 0.000 0.000 0.216 28 D C 0.335 176.667 176.300 0.055 0.000 1.128 28 D CA 0.206 54.239 54.000 0.055 0.000 0.833 28 D CB 0.261 41.074 40.800 0.022 0.000 0.971 28 D HN 0.418 nan 8.370 nan 0.000 0.503 29 L N 0.162 121.452 121.223 0.112 0.000 2.334 29 L HA 0.550 4.890 4.340 0.000 0.000 0.270 29 L C 0.054 176.967 176.870 0.070 0.000 1.018 29 L CA -0.739 54.103 54.840 0.005 0.000 0.811 29 L CB 1.613 43.567 42.059 -0.174 0.000 1.271 29 L HN -0.267 nan 8.230 nan 0.000 0.443 30 E N 1.180 121.318 120.200 -0.103 0.000 2.768 30 E HA 0.258 4.608 4.350 0.000 0.000 0.290 30 E C -1.431 175.037 176.600 -0.221 0.000 1.100 30 E CA -0.362 56.016 56.400 -0.037 0.000 0.768 30 E CB 1.266 30.979 29.700 0.021 0.000 1.501 30 E HN 0.237 nan 8.360 nan 0.000 0.384 31 V N 4.256 123.870 119.914 -0.501 0.000 2.529 31 V HA 0.057 4.177 4.120 0.000 0.000 0.292 31 V C 1.353 177.364 176.094 -0.138 0.000 1.028 31 V CA 0.694 62.752 62.300 -0.403 0.000 1.074 31 V CB 0.867 32.363 31.823 -0.545 0.000 0.958 31 V HN 0.672 nan 8.190 nan 0.000 0.481 32 V N 1.560 121.409 119.914 -0.108 0.000 3.572 32 V HA 0.793 4.913 4.120 0.000 0.000 0.260 32 V C 0.533 176.588 176.094 -0.066 0.000 1.324 32 V CA 0.727 62.985 62.300 -0.069 0.000 1.068 32 V CB 0.350 32.130 31.823 -0.072 0.000 0.837 32 V HN 1.007 nan 8.190 nan 0.000 0.450 33 A N 0.122 122.942 122.820 -0.001 0.000 2.606 33 A HA 0.875 5.195 4.320 0.000 0.000 0.293 33 A C -1.328 176.339 177.584 0.139 0.000 1.082 33 A CA -0.612 51.488 52.037 0.105 0.000 0.685 33 A CB 1.701 20.923 19.000 0.370 0.000 1.284 33 A HN 0.365 nan 8.150 nan 0.000 0.408 34 I N 1.404 122.064 120.570 0.150 0.000 2.499 34 I HA 0.307 4.477 4.170 0.000 0.000 0.288 34 I C -0.718 175.509 176.117 0.183 0.000 1.048 34 I CA -0.741 60.620 61.300 0.101 0.000 1.062 34 I CB 2.284 40.193 38.000 -0.152 0.000 1.238 34 I HN 0.653 nan 8.210 nan 0.000 0.426 35 N N 5.601 124.461 118.700 0.267 0.000 2.426 35 N HA 0.314 5.054 4.740 0.000 0.000 0.257 35 N C -1.051 174.578 175.510 0.197 0.000 1.002 35 N CA -0.059 53.141 53.050 0.250 0.000 0.942 35 N CB 0.981 39.660 38.487 0.322 0.000 1.112 35 N HN 0.727 nan 8.380 nan 0.000 0.499 36 N N 0.644 119.433 118.700 0.148 0.000 2.879 36 N HA 0.376 5.116 4.740 0.000 0.000 0.329 36 N C 0.026 175.618 175.510 0.136 0.000 1.337 36 N CA -0.423 52.721 53.050 0.157 0.000 0.844 36 N CB 0.989 39.550 38.487 0.123 0.000 1.236 36 N HN 0.548 nan 8.380 nan 0.000 0.601 37 T N -2.682 111.952 114.554 0.134 0.000 3.111 37 T HA 0.225 4.576 4.350 0.000 0.000 0.284 37 T C 0.198 174.956 174.700 0.096 0.000 0.983 37 T CA -0.458 61.705 62.100 0.105 0.000 0.900 37 T CB -0.276 68.652 68.868 0.100 0.000 1.132 37 T HN 0.422 nan 8.240 nan 0.000 0.531 38 S N 1.277 117.043 115.700 0.110 0.000 2.851 38 S HA 0.684 5.154 4.470 0.000 0.000 0.313 38 S C -1.393 173.267 174.600 0.099 0.000 1.163 38 S CA -0.728 57.534 58.200 0.104 0.000 0.850 38 S CB 1.359 64.636 63.200 0.127 0.000 1.245 38 S HN 0.329 nan 8.310 nan 0.000 0.558 39 D N 0.078 120.539 120.400 0.101 0.000 2.423 39 D HA 0.610 5.250 4.640 0.000 0.000 0.255 39 D C 1.160 177.529 176.300 0.115 0.000 1.174 39 D CA -0.301 53.757 54.000 0.095 0.000 1.008 39 D CB 0.471 41.327 40.800 0.092 0.000 1.101 39 D HN 0.665 nan 8.370 nan 0.000 0.516 40 A N -0.335 122.545 122.820 0.100 0.000 2.172 40 A HA -0.137 4.183 4.320 0.000 0.000 0.216 40 A C 2.075 179.802 177.584 0.239 0.000 1.154 40 A CA 1.251 53.356 52.037 0.114 0.000 0.701 40 A CB -0.741 18.296 19.000 0.062 0.000 0.789 40 A HN 0.600 nan 8.150 nan 0.000 0.465 41 R N -0.852 119.827 120.500 0.298 0.000 2.052 41 R HA -0.063 4.277 4.340 0.000 0.000 0.224 41 R C 2.088 178.548 176.300 0.266 0.000 1.149 41 R CA 1.717 58.081 56.100 0.440 0.000 0.962 41 R CB -0.656 29.904 30.300 0.433 0.000 0.856 41 R HN 0.378 nan 8.270 nan 0.000 0.433 42 T N 1.138 115.823 114.554 0.218 0.000 2.721 42 T HA -0.226 4.125 4.350 0.000 0.000 0.268 42 T C 1.752 176.630 174.700 0.297 0.000 1.038 42 T CA 1.517 63.753 62.100 0.226 0.000 1.145 42 T CB -0.350 68.627 68.868 0.181 0.000 0.858 42 T HN 0.485 nan 8.240 nan 0.000 0.459 43 A N 1.376 124.362 122.820 0.275 0.000 1.873 43 A HA 0.202 4.523 4.320 0.000 0.000 0.215 43 A C 2.690 180.496 177.584 0.370 0.000 1.186 43 A CA 1.770 54.013 52.037 0.344 0.000 0.616 43 A CB -1.165 17.882 19.000 0.078 0.000 0.823 43 A HN 0.520 nan 8.150 nan 0.000 0.442 44 A N -1.051 121.925 122.820 0.259 0.000 1.972 44 A HA -0.158 4.162 4.320 0.000 0.000 0.219 44 A C 2.002 179.674 177.584 0.146 0.000 1.169 44 A CA 2.152 54.307 52.037 0.197 0.000 0.635 44 A CB -0.813 18.276 19.000 0.147 0.000 0.810 44 A HN 0.801 nan 8.150 nan 0.000 0.446 45 H N -0.073 119.057 119.070 0.101 0.000 2.299 45 H HA 0.046 4.602 4.556 0.000 0.000 0.302 45 H C 1.720 177.140 175.328 0.153 0.000 1.078 45 H CA 1.901 58.020 56.048 0.118 0.000 1.323 45 H CB -0.266 29.592 29.762 0.160 0.000 1.381 45 H HN 0.331 nan 8.280 nan 0.000 0.498 46 L N -0.219 121.113 121.223 0.182 0.000 2.131 46 L HA -0.116 4.224 4.340 0.000 0.000 0.210 46 L C 2.345 179.239 176.870 0.039 0.000 1.092 46 L CA 0.831 55.732 54.840 0.102 0.000 0.759 46 L CB -0.351 41.822 42.059 0.191 0.000 0.903 46 L HN 0.328 nan 8.230 nan 0.000 0.435 47 L N -0.230 121.073 121.223 0.135 0.000 2.217 47 L HA -0.144 4.196 4.340 0.000 0.000 0.211 47 L C 2.270 179.176 176.870 0.061 0.000 1.107 47 L CA 1.604 56.517 54.840 0.121 0.000 0.783 47 L CB -0.342 41.915 42.059 0.330 0.000 0.919 47 L HN 0.242 nan 8.230 nan 0.000 0.442 48 E N -1.518 118.628 120.200 -0.090 0.000 2.075 48 E HA -0.097 4.253 4.350 0.000 0.000 0.190 48 E C -0.305 176.054 176.600 -0.402 0.000 0.969 48 E CA 0.180 56.406 56.400 -0.290 0.000 0.815 48 E CB 0.050 29.349 29.700 -0.669 0.000 0.776 48 E HN 0.440 nan 8.360 nan 0.000 0.457 49 Y N 1.175 121.401 120.300 -0.123 0.000 2.385 49 Y HA 0.333 4.883 4.550 0.000 0.000 0.341 49 Y C -0.691 175.151 175.900 -0.097 0.000 0.965 49 Y CA -1.179 56.837 58.100 -0.140 0.000 1.180 49 Y CB 1.089 39.385 38.460 -0.272 0.000 1.139 49 Y HN -0.119 nan 8.280 nan 0.000 0.502 50 D N 0.993 121.449 120.400 0.093 0.000 2.425 50 D HA 0.178 4.818 4.640 0.000 0.000 0.240 50 D C 0.667 176.989 176.300 0.038 0.000 1.080 50 D CA -0.342 53.684 54.000 0.043 0.000 0.836 50 D CB 1.367 42.172 40.800 0.009 0.000 1.125 50 D HN 0.484 nan 8.370 nan 0.000 0.525 51 S N 1.413 117.134 115.700 0.035 0.000 2.537 51 S HA -0.060 4.410 4.470 0.000 0.000 0.240 51 S C 1.337 175.947 174.600 0.017 0.000 0.981 51 S CA 0.397 58.613 58.200 0.026 0.000 0.948 51 S CB 0.131 63.348 63.200 0.028 0.000 0.759 51 S HN 0.316 nan 8.310 nan 0.000 0.531 52 V N 0.509 120.428 119.914 0.010 0.000 3.097 52 V HA 0.251 4.371 4.120 0.000 0.000 0.223 52 V C 1.999 178.059 176.094 -0.057 0.000 1.199 52 V CA 0.285 62.581 62.300 -0.007 0.000 1.260 52 V CB -0.533 31.301 31.823 0.018 0.000 1.155 52 V HN 0.352 nan 8.190 nan 0.000 0.509 53 L N 0.825 121.997 121.223 -0.085 0.000 2.376 53 L HA 0.335 4.675 4.340 0.000 0.000 0.219 53 L C 1.202 178.002 176.870 -0.117 0.000 1.133 53 L CA 1.062 55.792 54.840 -0.182 0.000 0.816 53 L CB -0.884 41.023 42.059 -0.255 0.000 0.933 53 L HN 0.627 nan 8.230 nan 0.000 0.449 54 G N 0.366 109.139 108.800 -0.044 0.000 2.757 54 G HA2 -0.257 3.703 3.960 0.000 0.000 0.638 54 G HA3 -0.257 3.703 3.960 0.000 0.000 0.638 54 G C -0.320 174.603 174.900 0.038 0.000 1.344 54 G CA -0.481 44.615 45.100 -0.006 0.000 0.855 54 G HN 0.262 nan 8.290 nan 0.000 0.537 55 R N -0.529 120.012 120.500 0.068 0.000 2.522 55 R HA 0.292 4.632 4.340 0.000 0.000 0.284 55 R C -0.236 176.104 176.300 0.068 0.000 1.032 55 R CA -0.386 55.761 56.100 0.080 0.000 1.049 55 R CB -0.017 30.341 30.300 0.096 0.000 0.956 55 R HN 0.694 nan 8.270 nan 0.000 0.422 56 F N 5.883 125.762 119.950 -0.118 0.000 2.434 56 F HA 0.195 4.722 4.527 0.000 0.000 0.358 56 F C -0.412 175.316 175.800 -0.120 0.000 1.136 56 F CA -1.000 56.937 58.000 -0.104 0.000 1.157 56 F CB 0.281 39.227 39.000 -0.091 0.000 1.167 56 F HN 0.451 nan 8.300 nan 0.000 0.539 57 N N 5.865 124.316 118.700 -0.416 0.000 2.415 57 N HA 0.514 5.254 4.740 0.000 0.000 0.250 57 N C -0.839 174.233 175.510 -0.729 0.000 1.127 57 N CA 0.159 52.936 53.050 -0.455 0.000 0.945 57 N CB 0.863 39.211 38.487 -0.232 0.000 1.196 57 N HN 0.730 nan 8.380 nan 0.000 0.499 58 A N 1.946 124.313 122.820 -0.755 0.000 2.590 58 A HA 0.176 4.496 4.320 0.000 0.000 0.294 58 A C -1.366 175.951 177.584 -0.445 0.000 1.046 58 A CA -0.876 50.750 52.037 -0.686 0.000 0.684 58 A CB 0.910 19.236 19.000 -1.124 0.000 1.279 58 A HN 0.354 nan 8.150 nan 0.000 0.415 59 D N 1.714 121.937 120.400 -0.296 0.000 2.349 59 D HA 0.282 4.922 4.640 0.000 0.000 0.266 59 D C -0.363 175.843 176.300 -0.155 0.000 1.293 59 D CA 1.161 55.049 54.000 -0.185 0.000 0.926 59 D CB 0.307 41.033 40.800 -0.123 0.000 1.090 59 D HN 0.403 nan 8.370 nan 0.000 0.502 60 I N 1.928 122.424 120.570 -0.123 0.000 2.378 60 I HA 0.139 4.309 4.170 0.000 0.000 0.291 60 I C 0.004 176.116 176.117 -0.008 0.000 0.992 60 I CA -0.491 60.776 61.300 -0.054 0.000 1.154 60 I CB 1.459 39.430 38.000 -0.049 0.000 1.315 60 I HN 0.165 nan 8.210 nan 0.000 0.448 61 S N 5.742 121.475 115.700 0.055 0.000 2.571 61 S HA 0.552 5.022 4.470 0.000 0.000 0.284 61 S C -0.635 174.109 174.600 0.239 0.000 1.128 61 S CA -0.847 57.431 58.200 0.130 0.000 0.970 61 S CB 1.099 64.362 63.200 0.105 0.000 1.039 61 S HN 0.652 nan 8.310 nan 0.000 0.485 62 Y N 0.637 120.960 120.300 0.039 0.000 2.564 62 Y HA 0.835 5.385 4.550 0.000 0.000 0.347 62 Y C -0.129 175.791 175.900 0.033 0.000 1.284 62 Y CA -0.854 57.272 58.100 0.043 0.000 1.449 62 Y CB 0.825 39.320 38.460 0.058 0.000 1.606 62 Y HN 0.736 nan 8.280 nan 0.000 0.594 63 D N -1.053 119.206 120.400 -0.235 0.000 2.804 63 D HA -0.039 4.601 4.640 0.000 0.000 0.309 63 D C 0.004 176.128 176.300 -0.294 0.000 1.311 63 D CA -0.319 53.477 54.000 -0.339 0.000 0.765 63 D CB 1.779 42.509 40.800 -0.116 0.000 1.293 63 D HN 0.599 nan 8.370 nan 0.000 0.434 64 E N 0.479 120.551 120.200 -0.213 0.000 2.077 64 E HA -0.088 4.263 4.350 0.000 0.000 0.193 64 E C 0.795 177.362 176.600 -0.056 0.000 0.989 64 E CA 2.207 58.531 56.400 -0.127 0.000 0.800 64 E CB -0.077 29.570 29.700 -0.088 0.000 0.746 64 E HN 0.423 nan 8.360 nan 0.000 0.452 65 N N -1.233 117.443 118.700 -0.041 0.000 2.159 65 N HA 0.148 4.889 4.740 0.000 0.000 0.217 65 N C -0.946 174.559 175.510 -0.008 0.000 1.223 65 N CA 0.358 53.404 53.050 -0.006 0.000 0.896 65 N CB 1.240 39.731 38.487 0.006 0.000 1.064 65 N HN 0.089 nan 8.380 nan 0.000 0.518 66 S N -0.501 115.189 115.700 -0.017 0.000 2.806 66 S HA 0.700 5.170 4.470 0.000 0.000 0.306 66 S C -1.009 173.609 174.600 0.031 0.000 1.167 66 S CA -0.822 57.374 58.200 -0.005 0.000 0.847 66 S CB 1.837 65.026 63.200 -0.017 0.000 1.216 66 S HN -0.047 nan 8.310 nan 0.000 0.532 67 I N 0.775 121.375 120.570 0.050 0.000 2.627 67 I HA 0.346 4.516 4.170 0.000 0.000 0.288 67 I C -1.218 174.963 176.117 0.108 0.000 1.202 67 I CA -0.284 61.074 61.300 0.096 0.000 1.050 67 I CB 2.616 40.668 38.000 0.087 0.000 1.264 67 I HN 0.668 nan 8.210 nan 0.000 0.429 68 T N 5.372 119.991 114.554 0.109 0.000 2.823 68 T HA 0.600 4.950 4.350 0.000 0.000 0.279 68 T C -0.485 174.263 174.700 0.080 0.000 0.998 68 T CA -0.537 61.624 62.100 0.102 0.000 0.994 68 T CB 2.119 71.032 68.868 0.074 0.000 0.960 68 T HN 0.202 nan 8.240 nan 0.000 0.448 69 V N 4.233 124.194 119.914 0.079 0.000 2.445 69 V HA 0.374 4.495 4.120 0.000 0.000 0.283 69 V C -0.052 175.957 176.094 -0.142 0.000 1.014 69 V CA -1.073 61.170 62.300 -0.094 0.000 0.852 69 V CB 0.636 32.321 31.823 -0.230 0.000 1.021 69 V HN 1.112 nan 8.190 nan 0.000 0.435 70 N N 4.266 122.889 118.700 -0.128 0.000 2.648 70 N HA -0.229 4.511 4.740 0.000 0.000 0.265 70 N C 1.191 176.719 175.510 0.029 0.000 1.100 70 N CA 0.435 53.437 53.050 -0.080 0.000 0.715 70 N CB -0.636 37.773 38.487 -0.129 0.000 0.881 70 N HN 1.327 nan 8.380 nan 0.000 0.548 71 G N 0.504 109.323 108.800 0.032 0.000 4.148 71 G HA2 -0.426 3.534 3.960 0.000 0.000 0.221 71 G HA3 -0.426 3.534 3.960 0.000 0.000 0.221 71 G C 0.017 174.977 174.900 0.101 0.000 1.373 71 G CA 0.737 45.871 45.100 0.058 0.000 0.940 71 G HN 0.405 nan 8.290 nan 0.000 0.610 72 K N 2.945 123.446 120.400 0.169 0.000 2.453 72 K HA 0.335 4.655 4.320 0.000 0.000 0.280 72 K C 0.711 177.443 176.600 0.220 0.000 1.045 72 K CA 1.055 57.474 56.287 0.219 0.000 1.059 72 K CB 0.705 33.408 32.500 0.340 0.000 0.901 72 K HN 0.777 nan 8.250 nan 0.000 0.475 73 T N 0.729 115.370 114.554 0.145 0.000 2.950 73 T HA 0.748 5.098 4.350 0.000 0.000 0.288 73 T C -0.089 174.663 174.700 0.087 0.000 1.035 73 T CA -1.077 61.090 62.100 0.112 0.000 1.028 73 T CB 1.172 70.074 68.868 0.056 0.000 1.109 73 T HN 0.576 nan 8.240 nan 0.000 0.514 74 M N 0.655 120.289 119.600 0.058 0.000 2.322 74 M HA 0.495 4.975 4.480 0.000 0.000 0.285 74 M C -1.178 175.095 176.300 -0.045 0.000 1.119 74 M CA -1.043 54.260 55.300 0.005 0.000 0.953 74 M CB 2.048 34.681 32.600 0.054 0.000 1.701 74 M HN 0.527 nan 8.290 nan 0.000 0.479 75 K N 3.000 123.317 120.400 -0.138 0.000 2.489 75 K HA 0.331 4.651 4.320 0.000 0.000 0.278 75 K C -0.583 176.002 176.600 -0.025 0.000 1.000 75 K CA 0.114 56.298 56.287 -0.172 0.000 1.012 75 K CB 0.709 32.887 32.500 -0.537 0.000 0.903 75 K HN 0.510 nan 8.250 nan 0.000 0.485 76 I N 3.519 124.104 120.570 0.025 0.000 2.378 76 I HA 0.278 4.449 4.170 0.000 0.000 0.291 76 I C -0.081 176.120 176.117 0.140 0.000 0.992 76 I CA -0.654 60.685 61.300 0.066 0.000 1.154 76 I CB 1.294 39.307 38.000 0.022 0.000 1.315 76 I HN 0.365 nan 8.210 nan 0.000 0.448 77 V N 6.674 126.696 119.914 0.179 0.000 3.040 77 V HA 0.606 4.726 4.120 0.000 0.000 0.312 77 V C -1.387 174.766 176.094 0.099 0.000 1.115 77 V CA -0.448 61.949 62.300 0.161 0.000 0.998 77 V CB 2.384 34.334 31.823 0.211 0.000 1.042 77 V HN 0.931 nan 8.190 nan 0.000 0.433 78 C N 4.759 124.093 119.300 0.056 0.000 2.534 78 C HA 0.692 5.152 4.460 0.000 0.000 0.309 78 C C -1.142 173.855 174.990 0.012 0.000 1.072 78 C CA -0.405 58.643 59.018 0.049 0.000 1.441 78 C CB -1.016 26.756 27.740 0.053 0.000 1.906 78 C HN 0.955 nan 8.230 nan 0.000 0.429 79 D N 3.664 124.066 120.400 0.002 0.000 2.686 79 D HA 0.259 4.900 4.640 0.000 0.000 0.249 79 D C 0.392 176.702 176.300 0.017 0.000 1.260 79 D CA -0.341 53.639 54.000 -0.033 0.000 0.910 79 D CB 1.701 42.422 40.800 -0.130 0.000 1.323 79 D HN 0.523 nan 8.370 nan 0.000 0.561 80 R N 0.931 121.451 120.500 0.033 0.000 2.323 80 R HA 0.038 4.378 4.340 0.000 0.000 0.198 80 R C 0.536 176.900 176.300 0.106 0.000 0.988 80 R CA 0.216 56.365 56.100 0.081 0.000 1.041 80 R CB -0.072 30.265 30.300 0.062 0.000 0.926 80 R HN 0.084 nan 8.270 nan 0.000 0.476 81 N N 0.138 118.851 118.700 0.020 0.000 2.569 81 N HA 0.201 4.941 4.740 0.000 0.000 0.254 81 N C -2.267 173.142 175.510 -0.168 0.000 1.004 81 N CA -2.602 50.431 53.050 -0.029 0.000 0.904 81 N CB 1.716 40.172 38.487 -0.052 0.000 1.165 81 N HN -0.244 nan 8.380 nan 0.000 0.513 82 P HA -0.136 nan 4.420 nan 0.000 0.218 82 P C 1.414 178.449 177.300 -0.443 0.000 1.146 82 P CA 0.569 63.362 63.100 -0.513 0.000 0.813 82 P CB 0.455 31.547 31.700 -1.014 0.000 0.778 83 L N -0.543 120.481 121.223 -0.331 0.000 2.127 83 L HA -0.143 4.197 4.340 0.000 0.000 0.211 83 L C 1.827 178.547 176.870 -0.250 0.000 1.089 83 L CA 1.772 56.462 54.840 -0.249 0.000 0.757 83 L CB -1.395 40.558 42.059 -0.177 0.000 0.899 83 L HN 0.043 nan 8.230 nan 0.000 0.434 84 N N -0.714 117.828 118.700 -0.264 0.000 2.409 84 N HA 0.012 4.752 4.740 0.000 0.000 0.179 84 N C 0.625 175.897 175.510 -0.398 0.000 1.032 84 N CA 0.133 53.022 53.050 -0.268 0.000 0.898 84 N CB 0.030 38.391 38.487 -0.210 0.000 0.971 84 N HN 0.264 nan 8.380 nan 0.000 0.441 85 L N 2.898 123.778 121.223 -0.572 0.000 2.514 85 L HA 0.037 4.377 4.340 0.000 0.000 0.280 85 L C -1.378 174.966 176.870 -0.877 0.000 1.223 85 L CA -0.839 53.429 54.840 -0.952 0.000 0.864 85 L CB 0.196 41.268 42.059 -1.645 0.000 1.118 85 L HN -0.053 nan 8.230 nan 0.000 0.494 86 P HA -0.048 nan 4.420 nan 0.000 0.235 86 P C 0.634 177.641 177.300 -0.488 0.000 1.725 86 P CA 0.189 62.791 63.100 -0.831 0.000 0.894 86 P CB -0.192 30.694 31.700 -1.358 0.000 1.704 87 W N 0.575 121.713 121.300 -0.270 0.000 2.402 87 W HA -0.071 4.589 4.660 0.000 0.000 0.286 87 W C 2.376 178.873 176.519 -0.036 0.000 1.221 87 W CA 0.140 57.433 57.345 -0.087 0.000 1.257 87 W CB -0.157 29.291 29.460 -0.020 0.000 1.120 87 W HN 0.107 nan 8.180 nan 0.000 0.551 88 K N 0.904 121.401 120.400 0.161 0.000 2.044 88 K HA -0.164 4.156 4.320 0.000 0.000 0.204 88 K C 1.680 178.339 176.600 0.098 0.000 1.049 88 K CA 1.507 57.856 56.287 0.103 0.000 0.945 88 K CB 0.008 32.533 32.500 0.042 0.000 0.724 88 K HN -0.131 nan 8.250 nan 0.000 0.440 89 E N -0.290 119.924 120.200 0.024 0.000 2.118 89 E HA -0.183 4.167 4.350 0.000 0.000 0.195 89 E C 1.015 177.810 176.600 0.325 0.000 0.992 89 E CA 1.096 57.541 56.400 0.076 0.000 0.804 89 E CB -0.141 29.509 29.700 -0.083 0.000 0.741 89 E HN 0.447 nan 8.360 nan 0.000 0.458 90 W N 0.770 122.149 121.300 0.131 0.000 3.316 90 W HA 0.229 4.889 4.660 0.000 0.000 0.327 90 W C -0.040 176.532 176.519 0.089 0.000 1.232 90 W CA -0.312 57.109 57.345 0.126 0.000 1.805 90 W CB -0.514 29.065 29.460 0.199 0.000 1.090 90 W HN 0.043 nan 8.180 nan 0.000 0.654 91 D N 0.965 121.527 120.400 0.270 0.000 2.735 91 D HA -0.200 4.440 4.640 0.000 0.000 0.235 91 D C -0.335 176.031 176.300 0.111 0.000 1.175 91 D CA 0.487 54.578 54.000 0.152 0.000 0.683 91 D CB -0.870 39.997 40.800 0.112 0.000 1.008 91 D HN -0.124 nan 8.370 nan 0.000 0.416 92 I N 1.759 122.395 120.570 0.110 0.000 2.337 92 I HA 0.104 4.274 4.170 0.000 0.000 0.291 92 I C 1.514 177.583 176.117 -0.079 0.000 1.046 92 I CA -0.184 61.091 61.300 -0.042 0.000 1.324 92 I CB 1.188 39.055 38.000 -0.222 0.000 1.409 92 I HN 0.051 nan 8.210 nan 0.000 0.494 93 D N 4.533 124.878 120.400 -0.090 0.000 2.154 93 D HA 0.024 4.664 4.640 0.000 0.000 0.211 93 D C 0.467 176.702 176.300 -0.109 0.000 0.977 93 D CA 1.133 55.095 54.000 -0.063 0.000 0.869 93 D CB 0.288 41.066 40.800 -0.036 0.000 1.022 93 D HN 0.268 nan 8.370 nan 0.000 0.461 94 L N 0.789 121.912 121.223 -0.168 0.000 2.329 94 L HA 0.445 4.786 4.340 0.000 0.000 0.279 94 L C -1.134 175.529 176.870 -0.344 0.000 1.014 94 L CA -0.731 53.985 54.840 -0.207 0.000 0.814 94 L CB 2.106 44.064 42.059 -0.168 0.000 1.257 94 L HN -0.275 nan 8.230 nan 0.000 0.424 95 V N 6.173 125.860 119.914 -0.377 0.000 2.409 95 V HA 0.398 4.518 4.120 0.000 0.000 0.291 95 V C -0.327 175.508 176.094 -0.433 0.000 1.020 95 V CA -0.494 61.493 62.300 -0.522 0.000 0.848 95 V CB 1.588 33.001 31.823 -0.684 0.000 0.990 95 V HN 0.567 nan 8.190 nan 0.000 0.430 96 I N 4.436 124.733 120.570 -0.456 0.000 2.308 96 I HA 0.261 4.431 4.170 0.000 0.000 0.293 96 I C 0.365 176.300 176.117 -0.303 0.000 1.078 96 I CA -0.023 61.010 61.300 -0.444 0.000 1.292 96 I CB 1.027 38.576 38.000 -0.752 0.000 1.423 96 I HN 0.610 nan 8.210 nan 0.000 0.493 97 E N 5.402 125.478 120.200 -0.207 0.000 2.001 97 E HA 0.322 4.673 4.350 0.000 0.000 0.279 97 E C -0.383 176.226 176.600 0.014 0.000 1.045 97 E CA -0.233 56.126 56.400 -0.068 0.000 0.833 97 E CB 0.390 30.093 29.700 0.005 0.000 1.077 97 E HN 0.427 nan 8.360 nan 0.000 0.397 98 S N 1.956 117.682 115.700 0.043 0.000 2.272 98 S HA 0.147 4.617 4.470 0.000 0.000 0.207 98 S C 0.500 175.153 174.600 0.088 0.000 1.336 98 S CA -0.078 58.160 58.200 0.063 0.000 1.259 98 S CB -0.028 63.199 63.200 0.044 0.000 1.130 98 S HN 0.429 nan 8.310 nan 0.000 0.444 99 T N -3.433 111.180 114.554 0.099 0.000 2.985 99 T HA 0.490 4.840 4.350 0.000 0.000 0.254 99 T C 1.693 176.393 174.700 0.000 0.000 1.021 99 T CA 0.571 62.711 62.100 0.068 0.000 0.957 99 T CB -0.101 68.822 68.868 0.091 0.000 1.047 99 T HN 1.378 nan 8.240 nan 0.000 0.511 100 G N 1.383 110.189 108.800 0.011 0.000 2.189 100 G HA2 -0.352 3.608 3.960 0.000 0.000 0.267 100 G HA3 -0.352 3.608 3.960 0.000 0.000 0.267 100 G C 1.025 175.871 174.900 -0.089 0.000 0.975 100 G CA 0.944 46.032 45.100 -0.020 0.000 0.644 100 G HN 1.449 nan 8.290 nan 0.000 0.537 101 V N -3.347 116.438 119.914 -0.215 0.000 3.471 101 V HA 0.629 4.749 4.120 0.000 0.000 0.258 101 V C 0.894 176.664 176.094 -0.539 0.000 1.192 101 V CA 0.715 62.748 62.300 -0.446 0.000 1.116 101 V CB -0.209 31.191 31.823 -0.705 0.000 0.792 101 V HN 0.384 nan 8.190 nan 0.000 0.459 102 F N 1.461 121.451 119.950 0.066 0.000 2.359 102 F HA 0.592 5.119 4.527 0.000 0.000 0.370 102 F C 0.741 176.578 175.800 0.062 0.000 1.077 102 F CA -0.334 57.708 58.000 0.070 0.000 1.136 102 F CB 1.846 40.913 39.000 0.111 0.000 1.387 102 F HN 0.007 nan 8.300 nan 0.000 0.468 103 V N -1.614 118.404 119.914 0.173 0.000 3.432 103 V HA 0.180 4.301 4.120 0.000 0.000 0.298 103 V C 0.638 176.785 176.094 0.087 0.000 1.464 103 V CA 0.141 62.506 62.300 0.108 0.000 1.046 103 V CB -0.154 31.702 31.823 0.054 0.000 0.887 103 V HN 0.515 nan 8.190 nan 0.000 0.441 104 T N -2.067 112.551 114.554 0.106 0.000 2.922 104 T HA 0.750 5.100 4.350 0.000 0.000 0.285 104 T C 1.425 176.177 174.700 0.087 0.000 1.005 104 T CA 0.255 62.402 62.100 0.079 0.000 1.061 104 T CB 1.841 70.756 68.868 0.078 0.000 1.007 104 T HN 0.572 nan 8.240 nan 0.000 0.502 105 A N 1.343 124.203 122.820 0.067 0.000 1.908 105 A HA -0.122 4.198 4.320 0.000 0.000 0.218 105 A C 2.213 179.839 177.584 0.070 0.000 1.181 105 A CA 1.740 53.821 52.037 0.074 0.000 0.627 105 A CB -0.971 18.076 19.000 0.079 0.000 0.818 105 A HN 0.981 nan 8.150 nan 0.000 0.445 106 E N -0.902 119.334 120.200 0.061 0.000 2.106 106 E HA -0.100 4.250 4.350 0.000 0.000 0.192 106 E C 2.147 178.770 176.600 0.038 0.000 0.984 106 E CA 0.711 57.138 56.400 0.044 0.000 0.806 106 E CB -0.319 29.404 29.700 0.039 0.000 0.750 106 E HN 0.630 nan 8.360 nan 0.000 0.458 107 G N 1.282 110.134 108.800 0.086 0.000 2.404 107 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 107 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 107 G C 1.715 176.613 174.900 -0.003 0.000 1.174 107 G CA 0.758 45.933 45.100 0.124 0.000 0.780 107 G HN 0.332 nan 8.290 nan 0.000 0.537 108 A N 1.327 124.215 122.820 0.113 0.000 1.972 108 A HA -0.018 4.303 4.320 0.000 0.000 0.219 108 A C 2.589 180.220 177.584 0.079 0.000 1.169 108 A CA 2.336 54.454 52.037 0.134 0.000 0.635 108 A CB -0.693 18.404 19.000 0.162 0.000 0.810 108 A HN 0.772 nan 8.150 nan 0.000 0.446 109 S N -0.435 115.287 115.700 0.036 0.000 2.595 109 S HA -0.039 4.431 4.470 0.000 0.000 0.235 109 S C 1.392 175.973 174.600 -0.031 0.000 0.974 109 S CA 1.068 59.286 58.200 0.029 0.000 0.942 109 S CB -0.272 62.946 63.200 0.030 0.000 0.766 109 S HN 0.598 nan 8.310 nan 0.000 0.536 110 K N 0.618 120.926 120.400 -0.152 0.000 2.211 110 K HA -0.039 4.281 4.320 0.000 0.000 0.203 110 K C 1.887 178.351 176.600 -0.225 0.000 1.050 110 K CA 1.215 57.346 56.287 -0.260 0.000 0.945 110 K CB -0.218 31.984 32.500 -0.496 0.000 0.732 110 K HN 0.535 nan 8.250 nan 0.000 0.451 111 H N 0.298 119.351 119.070 -0.029 0.000 2.423 111 H HA -0.042 4.514 4.556 0.000 0.000 0.297 111 H C 2.013 177.430 175.328 0.148 0.000 1.075 111 H CA 0.943 57.089 56.048 0.163 0.000 1.342 111 H CB 0.180 30.026 29.762 0.140 0.000 1.395 111 H HN 0.106 nan 8.280 nan 0.000 0.530 112 I N 1.238 121.898 120.570 0.150 0.000 2.179 112 I HA -0.242 3.928 4.170 0.000 0.000 0.242 112 I C 2.307 178.464 176.117 0.068 0.000 1.088 112 I CA 1.125 62.481 61.300 0.094 0.000 1.357 112 I CB -0.967 37.067 38.000 0.056 0.000 1.051 112 I HN 0.290 nan 8.210 nan 0.000 0.409 113 Q N 0.735 120.550 119.800 0.026 0.000 2.084 113 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 113 Q C 2.195 178.196 176.000 0.001 0.000 0.978 113 Q CA 1.715 57.516 55.803 -0.004 0.000 0.844 113 Q CB -0.316 28.396 28.738 -0.043 0.000 0.898 113 Q HN 0.524 nan 8.270 nan 0.000 0.426 114 A N 0.155 122.981 122.820 0.010 0.000 2.259 114 A HA 0.101 4.421 4.320 0.000 0.000 0.212 114 A C 1.531 179.178 177.584 0.106 0.000 1.178 114 A CA 1.172 53.205 52.037 -0.006 0.000 0.734 114 A CB -0.520 18.432 19.000 -0.080 0.000 0.774 114 A HN 0.557 nan 8.150 nan 0.000 0.481 115 G N -2.934 105.943 108.800 0.128 0.000 2.192 115 G HA2 0.173 4.133 3.960 0.000 0.000 0.193 115 G HA3 0.173 4.133 3.960 0.000 0.000 0.193 115 G C 0.364 175.350 174.900 0.143 0.000 0.999 115 G CA 0.097 45.274 45.100 0.127 0.000 0.659 115 G HN 1.538 nan 8.290 nan 0.000 0.503 116 A N 0.150 123.073 122.820 0.171 0.000 2.371 116 A HA 0.737 5.058 4.320 0.000 0.000 0.257 116 A C 1.173 178.780 177.584 0.039 0.000 1.089 116 A CA 0.830 52.899 52.037 0.052 0.000 0.794 116 A CB 0.494 19.462 19.000 -0.054 0.000 1.029 116 A HN 0.321 nan 8.150 nan 0.000 0.488 117 K N 0.001 120.410 120.400 0.015 0.000 2.211 117 K HA 0.051 4.371 4.320 0.000 0.000 0.201 117 K C 0.364 176.976 176.600 0.020 0.000 1.052 117 K CA 1.111 57.418 56.287 0.034 0.000 0.973 117 K CB 0.113 32.648 32.500 0.057 0.000 0.766 117 K HN 0.608 nan 8.250 nan 0.000 0.466 118 K N 0.567 120.961 120.400 -0.010 0.000 2.525 118 K HA 0.308 4.628 4.320 0.000 0.000 0.254 118 K C -2.005 174.560 176.600 -0.058 0.000 0.934 118 K CA -0.683 55.592 56.287 -0.021 0.000 0.802 118 K CB 2.467 34.957 32.500 -0.018 0.000 1.295 118 K HN -0.150 nan 8.250 nan 0.000 0.433 119 V N 5.728 125.623 119.914 -0.031 0.000 2.588 119 V HA 0.685 4.805 4.120 0.000 0.000 0.304 119 V C -1.841 174.228 176.094 -0.042 0.000 1.042 119 V CA -0.905 61.351 62.300 -0.073 0.000 0.877 119 V CB 1.534 33.337 31.823 -0.033 0.000 0.996 119 V HN 0.767 nan 8.190 nan 0.000 0.425 120 L N 7.880 129.047 121.223 -0.094 0.000 2.305 120 L HA 0.670 5.010 4.340 0.000 0.000 0.284 120 L C -0.655 176.179 176.870 -0.060 0.000 1.013 120 L CA 0.046 54.850 54.840 -0.061 0.000 0.819 120 L CB 1.300 43.301 42.059 -0.096 0.000 1.227 120 L HN 0.626 nan 8.230 nan 0.000 0.417 121 I N 4.455 125.025 120.570 0.000 0.000 2.371 121 I HA 0.184 4.354 4.170 0.000 0.000 0.290 121 I C 0.643 176.795 176.117 0.058 0.000 1.028 121 I CA -0.216 61.103 61.300 0.033 0.000 1.345 121 I CB 1.434 39.468 38.000 0.057 0.000 1.407 121 I HN 0.785 nan 8.210 nan 0.000 0.501 122 T N 3.067 117.669 114.554 0.079 0.000 3.467 122 T HA 0.652 5.002 4.350 0.000 0.000 0.232 122 T C 0.005 174.851 174.700 0.243 0.000 0.876 122 T CA -0.488 61.732 62.100 0.201 0.000 0.939 122 T CB -0.296 68.686 68.868 0.190 0.000 1.165 122 T HN 0.702 nan 8.240 nan 0.000 0.615 123 A N 0.971 123.888 122.820 0.161 0.000 2.540 123 A HA 0.749 5.069 4.320 0.000 0.000 0.291 123 A C -3.271 174.342 177.584 0.049 0.000 1.083 123 A CA -1.683 50.395 52.037 0.069 0.000 0.650 123 A CB 0.383 19.403 19.000 0.033 0.000 1.292 123 A HN 0.216 nan 8.150 nan 0.000 0.435 124 P HA 0.379 nan 4.420 nan 0.000 0.271 124 P C 0.222 177.520 177.300 -0.003 0.000 1.216 124 P CA 0.423 63.520 63.100 -0.004 0.000 0.776 124 P CB 0.847 32.535 31.700 -0.020 0.000 0.881 125 G N 2.262 111.050 108.800 -0.021 0.000 2.403 125 G HA2 0.257 4.217 3.960 0.000 0.000 0.259 125 G HA3 0.257 4.217 3.960 0.000 0.000 0.259 125 G C -0.682 174.209 174.900 -0.015 0.000 1.244 125 G CA -0.336 44.753 45.100 -0.018 0.000 0.849 125 G HN 0.389 nan 8.290 nan 0.000 0.532 126 K N 1.751 122.153 120.400 0.004 0.000 2.213 126 K HA 0.571 4.891 4.320 0.000 0.000 0.270 126 K C 0.475 177.080 176.600 0.007 0.000 1.002 126 K CA 0.445 56.735 56.287 0.005 0.000 0.868 126 K CB 0.853 33.362 32.500 0.015 0.000 1.093 126 K HN 1.305 nan 8.250 nan 0.000 0.454 127 A N 2.436 125.257 122.820 0.001 0.000 6.310 127 A HA -0.198 4.123 4.320 0.000 0.000 0.220 127 A C -1.012 176.571 177.584 -0.002 0.000 2.390 127 A CA 0.601 52.641 52.037 0.005 0.000 0.691 127 A CB -1.217 17.793 19.000 0.018 0.000 0.836 127 A HN 0.833 nan 8.150 nan 0.000 0.346 128 E N -0.744 119.462 120.200 0.011 0.000 2.254 128 E HA 0.702 5.052 4.350 0.000 0.000 0.258 128 E C 1.017 177.643 176.600 0.043 0.000 1.033 128 E CA 0.059 56.469 56.400 0.016 0.000 0.893 128 E CB 0.549 30.267 29.700 0.030 0.000 1.204 128 E HN 2.556 nan 8.360 nan 0.000 0.425 129 G N -1.379 107.474 108.800 0.088 0.000 2.213 129 G HA2 -0.214 3.746 3.960 0.000 0.000 0.226 129 G HA3 -0.214 3.746 3.960 0.000 0.000 0.226 129 G C 0.038 175.050 174.900 0.187 0.000 0.992 129 G CA -0.038 45.171 45.100 0.182 0.000 0.632 129 G HN 1.072 nan 8.290 nan 0.000 0.511 130 V N 0.156 120.017 119.914 -0.088 0.000 2.850 130 V HA 0.943 5.063 4.120 0.000 0.000 0.315 130 V C 0.502 176.025 176.094 -0.950 0.000 1.064 130 V CA 0.193 62.317 62.300 -0.294 0.000 0.979 130 V CB 1.912 33.647 31.823 -0.147 0.000 1.039 130 V HN 1.347 nan 8.190 nan 0.000 0.452 131 G N 2.419 110.586 108.800 -1.054 0.000 2.384 131 G HA2 0.543 4.504 3.960 0.000 0.000 0.316 131 G HA3 0.543 4.504 3.960 0.000 0.000 0.316 131 G C -0.286 174.141 174.900 -0.787 0.000 1.160 131 G CA -0.347 43.972 45.100 -1.301 0.000 0.936 131 G HN 0.884 nan 8.290 nan 0.000 0.455 132 T N 2.141 116.229 114.554 -0.778 0.000 2.799 132 T HA 0.500 4.850 4.350 0.000 0.000 0.286 132 T C -1.029 173.255 174.700 -0.694 0.000 0.973 132 T CA 0.286 62.080 62.100 -0.510 0.000 1.035 132 T CB 0.562 69.261 68.868 -0.282 0.000 0.932 132 T HN 0.397 nan 8.240 nan 0.000 0.469 133 Y N 0.691 120.980 120.300 -0.019 0.000 2.457 133 Y HA 0.559 5.109 4.550 0.000 0.000 0.343 133 Y C -0.451 175.444 175.900 -0.008 0.000 0.994 133 Y CA -1.216 56.889 58.100 0.007 0.000 1.031 133 Y CB 1.725 40.205 38.460 0.033 0.000 1.246 133 Y HN 0.275 nan 8.280 nan 0.000 0.449 134 V N 5.086 125.082 119.914 0.137 0.000 2.376 134 V HA 0.275 4.396 4.120 0.000 0.000 0.287 134 V C -0.198 175.935 176.094 0.065 0.000 1.015 134 V CA -0.880 61.465 62.300 0.074 0.000 0.834 134 V CB 1.022 32.871 31.823 0.043 0.000 1.001 134 V HN 0.581 nan 8.190 nan 0.000 0.428 135 I N 4.637 125.227 120.570 0.032 0.000 2.828 135 I HA 0.135 4.305 4.170 0.000 0.000 0.292 135 I C 1.514 177.641 176.117 0.016 0.000 1.206 135 I CA 1.750 63.055 61.300 0.008 0.000 1.420 135 I CB -0.457 37.525 38.000 -0.030 0.000 1.368 135 I HN 0.990 nan 8.210 nan 0.000 0.556 136 G N 4.460 113.272 108.800 0.021 0.000 2.194 136 G HA2 -0.224 3.736 3.960 0.000 0.000 0.236 136 G HA3 -0.224 3.736 3.960 0.000 0.000 0.236 136 G C 0.598 175.517 174.900 0.032 0.000 0.987 136 G CA 0.230 45.344 45.100 0.023 0.000 0.635 136 G HN 0.446 nan 8.290 nan 0.000 0.520 137 V N 0.541 120.481 119.914 0.044 0.000 2.911 137 V HA 0.249 4.369 4.120 0.000 0.000 0.237 137 V C 1.441 177.574 176.094 0.065 0.000 1.156 137 V CA 1.645 63.974 62.300 0.049 0.000 1.180 137 V CB 0.328 32.177 31.823 0.042 0.000 0.932 137 V HN 0.681 nan 8.190 nan 0.000 0.483 138 N N -0.029 118.728 118.700 0.095 0.000 2.301 138 N HA -0.025 4.715 4.740 0.000 0.000 0.247 138 N C 0.490 176.125 175.510 0.208 0.000 1.347 138 N CA 0.520 53.650 53.050 0.134 0.000 0.844 138 N CB -0.179 38.385 38.487 0.127 0.000 1.332 138 N HN 0.488 nan 8.380 nan 0.000 0.494 139 D N 0.297 120.786 120.400 0.149 0.000 2.348 139 D HA -0.104 4.536 4.640 0.000 0.000 0.216 139 D C 1.252 177.620 176.300 0.115 0.000 0.970 139 D CA 0.772 54.843 54.000 0.118 0.000 0.889 139 D CB -0.296 40.517 40.800 0.022 0.000 0.912 139 D HN 0.323 nan 8.370 nan 0.000 0.524 140 S N 0.049 115.813 115.700 0.107 0.000 2.522 140 S HA -0.057 4.413 4.470 0.000 0.000 0.227 140 S C 1.429 176.099 174.600 0.116 0.000 0.986 140 S CA 0.118 58.372 58.200 0.090 0.000 0.929 140 S CB -0.128 63.111 63.200 0.065 0.000 0.769 140 S HN 0.169 nan 8.310 nan 0.000 0.529 141 E N 0.144 120.445 120.200 0.169 0.000 2.479 141 E HA 0.101 4.451 4.350 0.000 0.000 0.193 141 E C -0.532 176.208 176.600 0.233 0.000 1.049 141 E CA -0.214 56.300 56.400 0.190 0.000 0.870 141 E CB -0.036 29.798 29.700 0.222 0.000 0.944 141 E HN 0.716 nan 8.360 nan 0.000 0.492 142 Y N 2.034 122.370 120.300 0.058 0.000 2.465 142 Y HA 0.088 4.638 4.550 0.000 0.000 0.331 142 Y C -0.077 175.809 175.900 -0.024 0.000 1.102 142 Y CA 0.315 58.352 58.100 -0.105 0.000 1.358 142 Y CB 0.317 38.553 38.460 -0.373 0.000 1.213 142 Y HN -0.253 nan 8.280 nan 0.000 0.525 143 R N 4.816 124.918 120.500 -0.662 0.000 2.514 143 R HA 0.095 4.436 4.340 0.000 0.000 0.296 143 R C 0.917 176.834 176.300 -0.638 0.000 1.012 143 R CA -0.713 55.137 56.100 -0.417 0.000 0.897 143 R CB 0.786 30.986 30.300 -0.166 0.000 1.184 143 R HN 0.850 nan 8.270 nan 0.000 0.440 144 H N 3.417 122.212 119.070 -0.458 0.000 2.431 144 H HA -0.164 4.392 4.556 0.000 0.000 0.297 144 H C 0.956 176.183 175.328 -0.168 0.000 1.115 144 H CA 2.315 58.208 56.048 -0.258 0.000 1.277 144 H CB 0.711 30.441 29.762 -0.053 0.000 1.372 144 H HN 0.620 nan 8.280 nan 0.000 0.516 145 E N 0.147 120.288 120.200 -0.098 0.000 2.442 145 E HA -0.067 4.283 4.350 0.000 0.000 0.195 145 E C 1.365 177.839 176.600 -0.211 0.000 1.030 145 E CA 0.308 56.645 56.400 -0.105 0.000 0.869 145 E CB -0.182 29.509 29.700 -0.017 0.000 0.857 145 E HN 0.415 nan 8.360 nan 0.000 0.505 146 D N 0.479 120.731 120.400 -0.247 0.000 2.104 146 D HA -0.056 4.584 4.640 0.000 0.000 0.194 146 D C -0.078 175.758 176.300 -0.772 0.000 0.994 146 D CA 1.148 54.902 54.000 -0.410 0.000 0.830 146 D CB -0.005 40.717 40.800 -0.130 0.000 0.959 146 D HN 0.170 nan 8.370 nan 0.000 0.452 147 F N -2.193 117.719 119.950 -0.065 0.000 2.608 147 F HA 0.486 5.013 4.527 0.000 0.000 0.309 147 F C 0.703 176.475 175.800 -0.048 0.000 1.103 147 F CA -0.931 57.056 58.000 -0.022 0.000 0.954 147 F CB 1.824 40.851 39.000 0.045 0.000 1.267 147 F HN -0.258 nan 8.300 nan 0.000 0.444 148 A N 1.080 123.985 122.820 0.141 0.000 1.935 148 A HA 0.277 4.597 4.320 0.000 0.000 0.214 148 A C 0.314 177.958 177.584 0.100 0.000 1.178 148 A CA 0.768 52.844 52.037 0.064 0.000 0.640 148 A CB -0.041 18.987 19.000 0.046 0.000 0.825 148 A HN 0.385 nan 8.150 nan 0.000 0.447 149 V N 2.440 122.449 119.914 0.158 0.000 2.334 149 V HA 0.418 4.539 4.120 0.000 0.000 0.281 149 V C -0.264 175.901 176.094 0.117 0.000 1.016 149 V CA -0.400 61.970 62.300 0.117 0.000 0.832 149 V CB 0.649 32.531 31.823 0.099 0.000 0.999 149 V HN 0.458 nan 8.190 nan 0.000 0.439 150 I N 1.827 122.465 120.570 0.115 0.000 2.750 150 I HA 0.911 5.081 4.170 0.000 0.000 0.308 150 I C -0.163 175.998 176.117 0.072 0.000 1.016 150 I CA -0.415 60.968 61.300 0.137 0.000 1.098 150 I CB 2.284 40.491 38.000 0.346 0.000 1.279 150 I HN 0.496 nan 8.210 nan 0.000 0.454 151 S N 1.938 117.664 115.700 0.044 0.000 2.568 151 S HA 0.379 4.850 4.470 0.000 0.000 0.293 151 S C -0.186 174.454 174.600 0.067 0.000 1.089 151 S CA -0.806 57.412 58.200 0.031 0.000 0.945 151 S CB 1.720 64.907 63.200 -0.022 0.000 1.077 151 S HN 0.881 nan 8.310 nan 0.000 0.485 152 N N 1.605 120.354 118.700 0.082 0.000 2.214 152 N HA 0.388 5.128 4.740 0.000 0.000 0.214 152 N C 0.601 176.211 175.510 0.167 0.000 1.132 152 N CA 0.429 53.533 53.050 0.090 0.000 0.856 152 N CB 0.069 38.544 38.487 -0.020 0.000 1.020 152 N HN 0.881 nan 8.380 nan 0.000 0.509 153 A N 0.317 123.205 122.820 0.114 0.000 5.691 153 A HA -0.244 4.076 4.320 0.000 0.000 0.271 153 A C 0.179 177.830 177.584 0.111 0.000 2.133 153 A CA 0.835 52.917 52.037 0.075 0.000 0.713 153 A CB -1.920 17.106 19.000 0.043 0.000 1.115 153 A HN 0.554 nan 8.150 nan 0.000 0.356 154 S N -2.602 113.105 115.700 0.013 0.000 2.745 154 S HA 0.603 5.073 4.470 0.000 0.000 0.306 154 S C 1.020 175.462 174.600 -0.263 0.000 1.137 154 S CA -0.003 58.075 58.200 -0.203 0.000 0.900 154 S CB 1.160 64.255 63.200 -0.175 0.000 1.176 154 S HN 1.770 nan 8.310 nan 0.000 0.520 155 C N 0.827 119.826 119.300 -0.501 0.000 2.432 155 C HA -0.011 4.449 4.460 0.000 0.000 0.277 155 C C 2.902 177.613 174.990 -0.466 0.000 1.249 155 C CA 1.215 60.041 59.018 -0.319 0.000 1.725 155 C CB -2.017 25.634 27.740 -0.147 0.000 2.028 155 C HN 0.982 nan 8.230 nan 0.000 0.477 156 T N 1.285 115.570 114.554 -0.449 0.000 2.652 156 T HA -0.177 4.173 4.350 0.000 0.000 0.267 156 T C 1.836 176.338 174.700 -0.330 0.000 1.039 156 T CA 2.352 64.140 62.100 -0.519 0.000 1.153 156 T CB -0.656 68.145 68.868 -0.113 0.000 0.863 156 T HN 0.617 nan 8.240 nan 0.000 0.428 157 T N 1.906 116.352 114.554 -0.180 0.000 2.759 157 T HA -0.104 4.246 4.350 0.000 0.000 0.269 157 T C 1.910 176.557 174.700 -0.089 0.000 1.042 157 T CA 1.289 63.328 62.100 -0.103 0.000 1.140 157 T CB -0.455 68.380 68.868 -0.055 0.000 0.864 157 T HN 0.358 nan 8.240 nan 0.000 0.455 158 N N -0.328 118.323 118.700 -0.082 0.000 2.459 158 N HA -0.013 4.727 4.740 0.000 0.000 0.181 158 N C 1.815 177.284 175.510 -0.069 0.000 1.046 158 N CA 0.442 53.477 53.050 -0.024 0.000 0.904 158 N CB -0.178 38.362 38.487 0.088 0.000 0.964 158 N HN 0.402 nan 8.380 nan 0.000 0.444 159 C N -0.907 118.279 119.300 -0.190 0.000 2.518 159 C HA 0.266 4.726 4.460 0.000 0.000 0.283 159 C C 2.241 177.177 174.990 -0.090 0.000 1.351 159 C CA -0.159 58.764 59.018 -0.158 0.000 1.745 159 C CB -0.959 26.561 27.740 -0.365 0.000 2.107 159 C HN 0.405 nan 8.230 nan 0.000 0.502 160 L N 2.315 123.471 121.223 -0.113 0.000 2.034 160 L HA 0.260 4.601 4.340 0.000 0.000 0.203 160 L C 2.706 179.557 176.870 -0.031 0.000 1.074 160 L CA 2.595 57.396 54.840 -0.064 0.000 0.748 160 L CB -1.364 40.650 42.059 -0.074 0.000 0.905 160 L HN 0.310 nan 8.230 nan 0.000 0.439 161 A N 0.138 122.939 122.820 -0.030 0.000 1.927 161 A HA -0.185 4.135 4.320 0.000 0.000 0.220 161 A C 0.041 177.631 177.584 0.011 0.000 1.185 161 A CA 2.322 54.354 52.037 -0.008 0.000 0.639 161 A CB -2.128 16.869 19.000 -0.006 0.000 0.820 161 A HN 0.454 nan 8.150 nan 0.000 0.451 162 P HA -0.089 nan 4.420 nan 0.000 0.215 162 P C 1.694 179.016 177.300 0.036 0.000 1.157 162 P CA 1.313 64.429 63.100 0.026 0.000 0.863 162 P CB -0.096 31.620 31.700 0.027 0.000 0.787 163 V N 0.278 120.212 119.914 0.033 0.000 2.261 163 V HA -0.263 3.857 4.120 0.000 0.000 0.246 163 V C 2.466 178.596 176.094 0.059 0.000 1.047 163 V CA 2.338 64.667 62.300 0.048 0.000 1.015 163 V CB -1.775 30.069 31.823 0.033 0.000 0.642 163 V HN 0.087 nan 8.190 nan 0.000 0.446 164 A N -0.488 122.356 122.820 0.041 0.000 1.908 164 A HA -0.275 4.045 4.320 0.000 0.000 0.218 164 A C 2.338 179.974 177.584 0.086 0.000 1.181 164 A CA 2.127 54.191 52.037 0.046 0.000 0.627 164 A CB -0.556 18.447 19.000 0.005 0.000 0.818 164 A HN 0.401 nan 8.150 nan 0.000 0.445 165 K N -0.074 120.369 120.400 0.072 0.000 1.987 165 K HA -0.160 4.160 4.320 0.000 0.000 0.216 165 K C 2.022 178.670 176.600 0.080 0.000 1.051 165 K CA 2.088 58.425 56.287 0.084 0.000 0.942 165 K CB -0.868 31.664 32.500 0.053 0.000 0.722 165 K HN 0.289 nan 8.250 nan 0.000 0.444 166 V N 1.791 121.740 119.914 0.057 0.000 2.233 166 V HA -0.285 3.835 4.120 0.000 0.000 0.247 166 V C 2.629 178.742 176.094 0.033 0.000 1.050 166 V CA 1.611 63.928 62.300 0.028 0.000 1.010 166 V CB -0.539 31.311 31.823 0.045 0.000 0.637 166 V HN 0.218 nan 8.190 nan 0.000 0.444 167 L N -0.251 121.052 121.223 0.133 0.000 2.021 167 L HA -0.248 4.092 4.340 0.000 0.000 0.215 167 L C 2.471 179.478 176.870 0.228 0.000 1.074 167 L CA 2.327 57.329 54.840 0.270 0.000 0.760 167 L CB -1.366 40.847 42.059 0.257 0.000 0.889 167 L HN 0.515 nan 8.230 nan 0.000 0.433 168 H N -0.314 118.789 119.070 0.055 0.000 2.321 168 H HA -0.124 4.432 4.556 0.000 0.000 0.300 168 H C 1.856 177.162 175.328 -0.036 0.000 1.087 168 H CA 1.877 57.941 56.048 0.026 0.000 1.319 168 H CB -0.116 29.658 29.762 0.019 0.000 1.379 168 H HN 0.327 nan 8.280 nan 0.000 0.501 169 D N -0.299 120.031 120.400 -0.116 0.000 2.178 169 D HA -0.129 4.511 4.640 0.000 0.000 0.201 169 D C 1.629 177.762 176.300 -0.278 0.000 0.980 169 D CA 0.921 54.788 54.000 -0.221 0.000 0.842 169 D CB -0.085 40.632 40.800 -0.138 0.000 0.948 169 D HN 0.510 nan 8.370 nan 0.000 0.472 170 N N -0.820 117.643 118.700 -0.395 0.000 2.402 170 N HA 0.002 4.742 4.740 0.000 0.000 0.174 170 N C 0.976 175.975 175.510 -0.850 0.000 1.027 170 N CA 0.563 53.172 53.050 -0.734 0.000 0.891 170 N CB 0.243 38.035 38.487 -1.158 0.000 1.016 170 N HN 0.215 nan 8.380 nan 0.000 0.439 171 F N -0.334 119.622 119.950 0.010 0.000 2.778 171 F HA 0.372 4.899 4.527 0.000 0.000 0.314 171 F C 0.990 176.816 175.800 0.044 0.000 1.073 171 F CA -0.194 57.820 58.000 0.023 0.000 1.218 171 F CB 0.121 39.141 39.000 0.033 0.000 1.037 171 F HN -0.147 nan 8.300 nan 0.000 0.594 172 G N 2.765 111.688 108.800 0.206 0.000 3.316 172 G HA2 -0.228 3.732 3.960 0.000 0.000 0.445 172 G HA3 -0.228 3.732 3.960 0.000 0.000 0.445 172 G C -0.395 174.707 174.900 0.338 0.000 1.002 172 G CA -0.717 44.552 45.100 0.282 0.000 0.818 172 G HN 0.240 nan 8.290 nan 0.000 0.404 173 I N 2.398 123.215 120.570 0.411 0.000 2.588 173 I HA 0.184 4.354 4.170 0.000 0.000 0.283 173 I C 1.742 177.886 176.117 0.044 0.000 1.119 173 I CA -0.270 61.089 61.300 0.100 0.000 1.419 173 I CB 0.772 38.722 38.000 -0.084 0.000 1.394 173 I HN 0.465 nan 8.210 nan 0.000 0.562 174 I N 4.739 125.328 120.570 0.032 0.000 2.947 174 I HA 0.084 4.254 4.170 0.000 0.000 0.263 174 I C 0.411 176.522 176.117 -0.010 0.000 1.130 174 I CA 0.429 61.741 61.300 0.020 0.000 1.448 174 I CB 0.126 38.143 38.000 0.028 0.000 1.222 174 I HN 0.594 nan 8.210 nan 0.000 0.453 175 K N 0.687 121.079 120.400 -0.014 0.000 2.587 175 K HA 0.685 5.005 4.320 0.000 0.000 0.276 175 K C -0.991 175.595 176.600 -0.024 0.000 0.956 175 K CA -0.861 55.411 56.287 -0.024 0.000 0.857 175 K CB 2.274 34.764 32.500 -0.017 0.000 1.431 175 K HN 0.037 nan 8.250 nan 0.000 0.420 176 G N -0.174 108.608 108.800 -0.030 0.000 2.663 176 G HA2 0.662 4.622 3.960 0.000 0.000 0.299 176 G HA3 0.662 4.622 3.960 0.000 0.000 0.299 176 G C -1.651 173.231 174.900 -0.030 0.000 1.372 176 G CA -0.440 44.643 45.100 -0.028 0.000 0.781 176 G HN 0.640 nan 8.290 nan 0.000 0.491 177 T N -1.290 113.246 114.554 -0.031 0.000 2.853 177 T HA 0.633 4.983 4.350 0.000 0.000 0.311 177 T C -1.317 173.362 174.700 -0.036 0.000 1.307 177 T CA -0.320 61.761 62.100 -0.032 0.000 1.019 177 T CB 1.522 70.373 68.868 -0.030 0.000 1.264 177 T HN 1.443 nan 8.240 nan 0.000 0.497 178 M N 0.938 120.515 119.600 -0.038 0.000 2.520 178 M HA 0.776 5.256 4.480 0.000 0.000 0.283 178 M C -1.273 174.998 176.300 -0.048 0.000 1.237 178 M CA -0.353 54.922 55.300 -0.043 0.000 0.885 178 M CB 1.856 34.431 32.600 -0.041 0.000 1.727 178 M HN 0.322 nan 8.290 nan 0.000 0.468 179 T N 1.212 115.733 114.554 -0.056 0.000 2.840 179 T HA 0.599 4.949 4.350 0.000 0.000 0.287 179 T C -1.100 173.554 174.700 -0.077 0.000 0.991 179 T CA -0.534 61.525 62.100 -0.069 0.000 0.964 179 T CB 1.449 70.275 68.868 -0.070 0.000 0.954 179 T HN 0.847 nan 8.240 nan 0.000 0.438 180 T N 2.774 117.270 114.554 -0.096 0.000 2.749 180 T HA 0.466 4.816 4.350 0.000 0.000 0.287 180 T C -0.292 174.276 174.700 -0.220 0.000 0.970 180 T CA -0.355 61.691 62.100 -0.091 0.000 0.980 180 T CB 0.346 69.202 68.868 -0.019 0.000 0.924 180 T HN 0.483 nan 8.240 nan 0.000 0.456 181 T N 6.984 121.453 114.554 -0.142 0.000 2.801 181 T HA 0.400 4.750 4.350 0.000 0.000 0.306 181 T C -0.358 174.301 174.700 -0.069 0.000 1.020 181 T CA -0.580 61.433 62.100 -0.146 0.000 0.948 181 T CB -0.206 68.609 68.868 -0.088 0.000 0.962 181 T HN 0.798 nan 8.240 nan 0.000 0.465 182 H N 0.006 119.064 119.070 -0.020 0.000 2.797 182 H HA 0.683 5.239 4.556 0.000 0.000 0.372 182 H C -0.258 175.016 175.328 -0.090 0.000 1.168 182 H CA -1.173 54.840 56.048 -0.058 0.000 1.163 182 H CB 1.135 30.913 29.762 0.028 0.000 1.778 182 H HN 0.330 nan 8.280 nan 0.000 0.551 183 S N 0.340 116.044 115.700 0.006 0.000 2.592 183 S HA 0.011 4.481 4.470 0.000 0.000 0.247 183 S C 0.237 174.760 174.600 -0.129 0.000 1.322 183 S CA -0.549 57.519 58.200 -0.221 0.000 0.973 183 S CB -0.148 62.819 63.200 -0.389 0.000 0.971 183 S HN 0.492 nan 8.310 nan 0.000 0.545 202 R N -0.211 120.302 120.500 0.022 0.000 2.795 202 R HA 0.673 5.013 4.340 0.000 0.000 0.275 202 R C 0.113 176.428 176.300 0.026 0.000 0.981 202 R CA -0.197 55.915 56.100 0.021 0.000 0.917 202 R CB 1.468 31.780 30.300 0.020 0.000 1.202 202 R HN 0.659 nan 8.270 nan 0.000 0.469 203 A N 1.591 124.424 122.820 0.022 0.000 2.625 203 A HA 0.041 4.361 4.320 0.000 0.000 0.289 203 A C 1.318 178.925 177.584 0.038 0.000 1.411 203 A CA 0.999 53.050 52.037 0.024 0.000 1.035 203 A CB -0.744 18.267 19.000 0.019 0.000 0.992 203 A HN 0.783 nan 8.150 nan 0.000 0.580 204 A N 2.245 125.095 122.820 0.050 0.000 2.248 204 A HA 0.228 4.549 4.320 0.000 0.000 0.210 204 A C 2.099 179.746 177.584 0.104 0.000 1.174 204 A CA 1.480 53.566 52.037 0.081 0.000 0.750 204 A CB -0.283 18.781 19.000 0.107 0.000 0.780 204 A HN 1.534 nan 8.150 nan 0.000 0.478 205 A N -0.431 122.433 122.820 0.075 0.000 2.067 205 A HA 0.192 4.512 4.320 0.000 0.000 0.217 205 A C 1.844 179.470 177.584 0.071 0.000 1.156 205 A CA 1.535 53.621 52.037 0.082 0.000 0.683 205 A CB -0.374 18.647 19.000 0.034 0.000 0.808 205 A HN 1.098 nan 8.150 nan 0.000 0.455 206 V N -3.980 115.965 119.914 0.052 0.000 3.556 206 V HA 0.290 4.410 4.120 0.000 0.000 0.287 206 V C 0.110 176.227 176.094 0.038 0.000 1.422 206 V CA -0.433 61.892 62.300 0.041 0.000 1.038 206 V CB -0.564 31.276 31.823 0.028 0.000 0.850 206 V HN 0.315 nan 8.190 nan 0.000 0.437 207 N N 0.428 119.154 118.700 0.043 0.000 2.592 207 N HA 0.630 5.371 4.740 0.000 0.000 0.292 207 N C -1.156 174.377 175.510 0.039 0.000 1.260 207 N CA -0.555 52.517 53.050 0.036 0.000 0.910 207 N CB 2.654 41.161 38.487 0.033 0.000 1.257 207 N HN 0.142 nan 8.380 nan 0.000 0.569 208 I N 1.588 122.175 120.570 0.028 0.000 2.390 208 I HA 0.212 4.382 4.170 0.000 0.000 0.283 208 I C -0.788 175.341 176.117 0.021 0.000 1.016 208 I CA -0.662 60.651 61.300 0.022 0.000 1.151 208 I CB 1.513 39.519 38.000 0.009 0.000 1.293 208 I HN 0.010 nan 8.210 nan 0.000 0.458 209 V N 8.645 128.578 119.914 0.031 0.000 2.350 209 V HA 0.332 4.452 4.120 0.000 0.000 0.276 209 V C -2.284 173.821 176.094 0.019 0.000 1.028 209 V CA -1.922 60.396 62.300 0.030 0.000 0.860 209 V CB 1.215 33.067 31.823 0.047 0.000 0.990 209 V HN 0.528 nan 8.190 nan 0.000 0.453 210 P HA 0.373 nan 4.420 nan 0.000 0.276 210 P C -0.263 177.042 177.300 0.008 0.000 1.230 210 P CA 0.278 63.375 63.100 -0.005 0.000 0.776 210 P CB 0.907 32.603 31.700 -0.006 0.000 0.888 211 T N 0.599 115.156 114.554 0.005 0.000 2.821 211 T HA 0.520 4.870 4.350 0.000 0.000 0.306 211 T C -0.626 174.083 174.700 0.015 0.000 1.313 211 T CA -0.482 61.633 62.100 0.024 0.000 1.012 211 T CB 0.700 69.607 68.868 0.064 0.000 1.298 211 T HN 0.394 nan 8.240 nan 0.000 0.502 212 T N 0.161 114.728 114.554 0.021 0.000 2.828 212 T HA 0.620 4.970 4.350 0.000 0.000 0.290 212 T C 0.022 174.739 174.700 0.028 0.000 1.019 212 T CA -0.476 61.633 62.100 0.014 0.000 1.031 212 T CB 1.241 70.116 68.868 0.011 0.000 1.001 212 T HN 0.700 nan 8.240 nan 0.000 0.531 213 T N -0.678 113.886 114.554 0.017 0.000 3.105 213 T HA 0.572 4.922 4.350 0.000 0.000 0.321 213 T C 0.917 175.620 174.700 0.006 0.000 1.135 213 T CA -0.116 62.000 62.100 0.027 0.000 1.053 213 T CB 1.071 69.956 68.868 0.028 0.000 1.133 213 T HN 0.888 nan 8.240 nan 0.000 0.463 214 G N 1.631 110.432 108.800 0.002 0.000 2.887 214 G HA2 0.349 4.310 3.960 0.000 0.000 0.211 214 G HA3 0.349 4.310 3.960 0.000 0.000 0.211 214 G C 1.676 176.564 174.900 -0.020 0.000 1.152 214 G CA 0.695 45.788 45.100 -0.011 0.000 0.769 214 G HN 0.987 nan 8.290 nan 0.000 0.541 215 A N 1.416 124.224 122.820 -0.019 0.000 2.009 215 A HA 0.033 4.353 4.320 0.000 0.000 0.222 215 A C 2.732 180.294 177.584 -0.036 0.000 1.175 215 A CA 2.437 54.454 52.037 -0.034 0.000 0.651 215 A CB -0.649 18.329 19.000 -0.037 0.000 0.815 215 A HN 0.748 nan 8.150 nan 0.000 0.459 216 A N -0.454 122.348 122.820 -0.031 0.000 1.858 216 A HA -0.166 4.154 4.320 0.000 0.000 0.216 216 A C 2.141 179.704 177.584 -0.035 0.000 1.190 216 A CA 1.854 53.871 52.037 -0.034 0.000 0.617 216 A CB -0.410 18.571 19.000 -0.030 0.000 0.827 216 A HN 0.566 nan 8.150 nan 0.000 0.443 217 K N -0.407 119.974 120.400 -0.032 0.000 2.103 217 K HA 0.101 4.421 4.320 0.000 0.000 0.204 217 K C 2.264 178.841 176.600 -0.037 0.000 1.052 217 K CA 0.846 57.113 56.287 -0.032 0.000 0.945 217 K CB -0.304 32.179 32.500 -0.027 0.000 0.722 217 K HN 0.406 nan 8.250 nan 0.000 0.443 218 A N 1.246 124.043 122.820 -0.038 0.000 1.986 218 A HA -0.163 4.157 4.320 0.000 0.000 0.220 218 A C 2.300 179.857 177.584 -0.045 0.000 1.171 218 A CA 1.548 53.558 52.037 -0.044 0.000 0.640 218 A CB -0.777 18.198 19.000 -0.042 0.000 0.811 218 A HN 0.088 nan 8.150 nan 0.000 0.451 219 V N -0.410 119.479 119.914 -0.041 0.000 2.594 219 V HA -0.227 3.893 4.120 0.000 0.000 0.253 219 V C 2.949 179.020 176.094 -0.037 0.000 1.069 219 V CA 1.649 63.926 62.300 -0.038 0.000 1.082 219 V CB -1.096 30.703 31.823 -0.039 0.000 0.680 219 V HN 0.638 nan 8.190 nan 0.000 0.469 220 A N -0.123 122.673 122.820 -0.041 0.000 1.972 220 A HA -0.141 4.179 4.320 0.000 0.000 0.219 220 A C 2.186 179.748 177.584 -0.036 0.000 1.169 220 A CA 1.535 53.550 52.037 -0.037 0.000 0.635 220 A CB -0.454 18.525 19.000 -0.036 0.000 0.810 220 A HN 0.517 nan 8.150 nan 0.000 0.446 221 L N -0.273 120.920 121.223 -0.050 0.000 2.083 221 L HA -0.150 4.191 4.340 0.000 0.000 0.209 221 L C 2.203 179.033 176.870 -0.067 0.000 1.083 221 L CA 1.612 56.410 54.840 -0.070 0.000 0.752 221 L CB -0.357 41.642 42.059 -0.100 0.000 0.899 221 L HN 0.475 nan 8.230 nan 0.000 0.433 222 V N -4.247 115.640 119.914 -0.045 0.000 3.578 222 V HA 0.289 4.409 4.120 0.000 0.000 0.290 222 V C 0.820 176.920 176.094 0.009 0.000 1.376 222 V CA -0.030 62.258 62.300 -0.020 0.000 1.083 222 V CB 0.215 32.032 31.823 -0.011 0.000 0.911 222 V HN 0.239 nan 8.190 nan 0.000 0.433 223 I N 0.483 121.055 120.570 0.004 0.000 2.834 223 I HA 0.288 4.458 4.170 0.000 0.000 0.276 223 I C -2.180 173.943 176.117 0.010 0.000 1.522 223 I CA -1.233 60.081 61.300 0.024 0.000 0.858 223 I CB 1.894 39.910 38.000 0.026 0.000 1.585 223 I HN -0.009 nan 8.210 nan 0.000 0.574 224 P HA -0.208 nan 4.420 nan 0.000 0.217 224 P C 1.250 178.558 177.300 0.012 0.000 1.148 224 P CA 1.517 64.622 63.100 0.008 0.000 0.834 224 P CB 0.291 32.001 31.700 0.017 0.000 0.783 225 E N -0.957 119.267 120.200 0.039 0.000 2.265 225 E HA -0.099 4.251 4.350 0.000 0.000 0.196 225 E C 1.319 177.904 176.600 -0.024 0.000 0.996 225 E CA 0.616 57.051 56.400 0.059 0.000 0.832 225 E CB -0.378 29.440 29.700 0.196 0.000 0.756 225 E HN 0.316 nan 8.360 nan 0.000 0.491 226 L N 0.753 121.929 121.223 -0.078 0.000 2.611 226 L HA 0.095 4.435 4.340 0.000 0.000 0.229 226 L C 0.668 177.493 176.870 -0.074 0.000 1.137 226 L CA -0.312 54.447 54.840 -0.134 0.000 0.901 226 L CB -0.052 41.905 42.059 -0.170 0.000 1.098 226 L HN -0.117 nan 8.230 nan 0.000 0.456 227 K N 1.458 121.832 120.400 -0.043 0.000 2.491 227 K HA 0.120 4.440 4.320 0.000 0.000 0.279 227 K C 1.245 177.827 176.600 -0.031 0.000 1.026 227 K CA 1.087 57.355 56.287 -0.031 0.000 1.070 227 K CB 0.183 32.673 32.500 -0.018 0.000 0.887 227 K HN 0.235 nan 8.250 nan 0.000 0.481 228 G N 3.727 112.510 108.800 -0.029 0.000 2.175 228 G HA2 -0.345 3.615 3.960 0.000 0.000 0.265 228 G HA3 -0.345 3.615 3.960 0.000 0.000 0.265 228 G C 0.588 175.470 174.900 -0.030 0.000 0.979 228 G CA 0.901 45.986 45.100 -0.026 0.000 0.663 228 G HN 0.685 nan 8.290 nan 0.000 0.533 229 K N -0.936 119.438 120.400 -0.043 0.000 2.353 229 K HA 0.460 4.780 4.320 0.000 0.000 0.195 229 K C 0.755 177.325 176.600 -0.050 0.000 1.031 229 K CA 0.115 56.372 56.287 -0.050 0.000 1.079 229 K CB 0.500 32.955 32.500 -0.075 0.000 0.857 229 K HN 0.363 nan 8.250 nan 0.000 0.535 230 L N 0.603 121.798 121.223 -0.047 0.000 2.354 230 L HA 0.448 4.788 4.340 0.000 0.000 0.264 230 L C -0.813 176.036 176.870 -0.035 0.000 1.008 230 L CA -1.030 53.784 54.840 -0.043 0.000 0.819 230 L CB 1.937 43.966 42.059 -0.049 0.000 1.339 230 L HN -0.028 nan 8.230 nan 0.000 0.420 231 N N -0.026 118.654 118.700 -0.032 0.000 2.405 231 N HA 0.685 5.425 4.740 0.000 0.000 0.274 231 N C -1.194 174.298 175.510 -0.030 0.000 1.170 231 N CA -0.267 52.766 53.050 -0.028 0.000 0.848 231 N CB 3.062 41.534 38.487 -0.025 0.000 1.629 231 N HN 0.807 nan 8.380 nan 0.000 0.481 232 G N 0.479 109.262 108.800 -0.028 0.000 2.725 232 G HA2 0.797 4.757 3.960 0.000 0.000 0.288 232 G HA3 0.797 4.757 3.960 0.000 0.000 0.288 232 G C -1.348 173.533 174.900 -0.031 0.000 1.399 232 G CA -0.340 44.741 45.100 -0.032 0.000 0.859 232 G HN 0.420 nan 8.290 nan 0.000 0.479 233 I N -0.141 120.404 120.570 -0.040 0.000 2.769 233 I HA 0.649 4.819 4.170 0.000 0.000 0.298 233 I C -0.151 175.922 176.117 -0.073 0.000 1.128 233 I CA -1.067 60.206 61.300 -0.045 0.000 1.031 233 I CB 2.488 40.464 38.000 -0.041 0.000 1.235 233 I HN 0.713 nan 8.210 nan 0.000 0.423 234 A N 6.402 129.171 122.820 -0.084 0.000 2.350 234 A HA 0.904 5.224 4.320 0.000 0.000 0.324 234 A C -1.314 176.175 177.584 -0.158 0.000 1.118 234 A CA -0.481 51.449 52.037 -0.180 0.000 0.783 234 A CB 1.285 20.177 19.000 -0.181 0.000 1.236 234 A HN 0.624 nan 8.150 nan 0.000 0.457 235 L N 2.516 123.604 121.223 -0.225 0.000 2.372 235 L HA 0.465 4.805 4.340 0.000 0.000 0.274 235 L C -0.045 176.750 176.870 -0.125 0.000 0.988 235 L CA -0.448 54.317 54.840 -0.125 0.000 0.833 235 L CB 1.813 43.817 42.059 -0.092 0.000 1.236 235 L HN 0.752 nan 8.230 nan 0.000 0.410 236 R N 2.673 123.166 120.500 -0.012 0.000 2.308 236 R HA 0.546 4.886 4.340 0.000 0.000 0.305 236 R C -0.520 175.811 176.300 0.052 0.000 1.053 236 R CA -0.491 55.662 56.100 0.089 0.000 0.957 236 R CB 1.857 32.247 30.300 0.150 0.000 1.022 236 R HN 0.467 nan 8.270 nan 0.000 0.461 237 V N 0.557 120.491 119.914 0.033 0.000 2.864 237 V HA 0.462 4.582 4.120 0.000 0.000 0.314 237 V C -2.477 173.591 176.094 -0.043 0.000 1.073 237 V CA -2.729 59.571 62.300 0.001 0.000 0.956 237 V CB 2.177 33.988 31.823 -0.019 0.000 1.023 237 V HN 0.563 nan 8.190 nan 0.000 0.435 238 P HA 0.197 nan 4.420 nan 0.000 0.261 238 P C 0.086 177.339 177.300 -0.079 0.000 1.650 238 P CA 0.472 63.632 63.100 0.101 0.000 0.846 238 P CB -0.418 31.380 31.700 0.163 0.000 1.758 239 T N 1.850 116.208 114.554 -0.327 0.000 2.922 239 T HA 0.201 4.551 4.350 0.000 0.000 0.285 239 T C -1.275 173.095 174.700 -0.550 0.000 1.005 239 T CA -1.754 60.174 62.100 -0.287 0.000 1.061 239 T CB 0.908 69.674 68.868 -0.170 0.000 1.007 239 T HN 0.036 nan 8.240 nan 0.000 0.502 240 P HA -0.090 nan 4.420 nan 0.000 0.205 240 P C 0.068 177.316 177.300 -0.086 0.000 1.203 240 P CA 1.539 64.614 63.100 -0.042 0.000 0.926 240 P CB 0.339 32.054 31.700 0.025 0.000 0.767 241 N N -0.989 117.672 118.700 -0.065 0.000 2.014 241 N HA 0.196 4.936 4.740 0.000 0.000 0.135 241 N C -0.455 175.013 175.510 -0.069 0.000 1.468 241 N CA -0.637 52.390 53.050 -0.038 0.000 1.088 241 N CB -1.028 37.459 38.487 -0.001 0.000 1.197 241 N HN -0.277 nan 8.380 nan 0.000 0.312 242 V N 1.097 120.991 119.914 -0.033 0.000 3.126 242 V HA -0.177 3.943 4.120 0.000 0.000 0.257 242 V C 0.054 176.107 176.094 -0.068 0.000 1.747 242 V CA 0.611 62.895 62.300 -0.026 0.000 1.631 242 V CB -0.886 30.951 31.823 0.022 0.000 0.852 242 V HN 0.495 nan 8.190 nan 0.000 0.469 243 S N 2.511 118.048 115.700 -0.272 0.000 2.806 243 S HA 0.887 5.357 4.470 0.000 0.000 0.315 243 S C -0.391 174.069 174.600 -0.233 0.000 1.127 243 S CA -0.286 57.693 58.200 -0.369 0.000 0.918 243 S CB 2.317 65.050 63.200 -0.779 0.000 1.240 243 S HN 0.998 nan 8.310 nan 0.000 0.552 244 V N 1.190 121.017 119.914 -0.145 0.000 3.087 244 V HA 0.814 4.934 4.120 0.000 0.000 0.306 244 V C -1.583 174.526 176.094 0.025 0.000 1.187 244 V CA -0.617 61.616 62.300 -0.112 0.000 0.999 244 V CB 1.965 33.489 31.823 -0.497 0.000 1.049 244 V HN 0.860 nan 8.190 nan 0.000 0.431 245 V N 1.663 121.580 119.914 0.005 0.000 2.628 245 V HA 0.788 4.908 4.120 0.000 0.000 0.306 245 V C -1.025 175.008 176.094 -0.101 0.000 1.045 245 V CA -0.391 61.907 62.300 -0.004 0.000 0.905 245 V CB 1.891 33.726 31.823 0.021 0.000 0.997 245 V HN 0.930 nan 8.190 nan 0.000 0.436 246 D N 3.815 124.161 120.400 -0.090 0.000 2.461 246 D HA 0.410 5.050 4.640 0.000 0.000 0.240 246 D C -1.139 175.118 176.300 -0.070 0.000 1.094 246 D CA -0.201 53.739 54.000 -0.100 0.000 0.868 246 D CB 1.562 42.303 40.800 -0.099 0.000 1.062 246 D HN 0.692 nan 8.370 nan 0.000 0.530 247 L N 4.903 126.088 121.223 -0.064 0.000 2.280 247 L HA 0.447 4.787 4.340 0.000 0.000 0.287 247 L C -1.335 175.511 176.870 -0.040 0.000 1.023 247 L CA -0.557 54.256 54.840 -0.045 0.000 0.819 247 L CB 1.508 43.548 42.059 -0.032 0.000 1.212 247 L HN 0.120 nan 8.230 nan 0.000 0.420 248 V N 6.387 126.279 119.914 -0.037 0.000 2.334 248 V HA 0.599 4.719 4.120 0.000 0.000 0.281 248 V C -0.351 175.726 176.094 -0.027 0.000 1.016 248 V CA -0.462 61.817 62.300 -0.034 0.000 0.832 248 V CB 1.618 33.420 31.823 -0.035 0.000 0.999 248 V HN 0.623 nan 8.190 nan 0.000 0.439 249 V N 2.563 122.463 119.914 -0.022 0.000 2.914 249 V HA 0.671 4.792 4.120 0.000 0.000 0.314 249 V C -0.630 175.457 176.094 -0.012 0.000 1.084 249 V CA -0.837 61.455 62.300 -0.012 0.000 0.963 249 V CB 1.932 33.758 31.823 0.006 0.000 1.025 249 V HN 0.844 nan 8.190 nan 0.000 0.432 250 Q N 2.519 122.317 119.800 -0.004 0.000 2.368 250 Q HA 0.636 4.976 4.340 0.000 0.000 0.256 250 Q C -0.441 175.572 176.000 0.023 0.000 0.980 250 Q CA -0.606 55.196 55.803 -0.001 0.000 0.887 250 Q CB 1.770 30.506 28.738 -0.002 0.000 1.221 250 Q HN 1.130 nan 8.270 nan 0.000 0.458 251 V N 1.208 121.139 119.914 0.027 0.000 3.369 251 V HA 0.390 4.510 4.120 0.000 0.000 0.309 251 V C 0.678 176.818 176.094 0.078 0.000 1.069 251 V CA -0.295 62.054 62.300 0.081 0.000 1.042 251 V CB 1.512 33.400 31.823 0.109 0.000 1.192 251 V HN 0.813 nan 8.190 nan 0.000 0.447 252 E N -0.014 120.256 120.200 0.117 0.000 2.065 252 E HA 0.123 4.474 4.350 0.000 0.000 0.191 252 E C 0.428 177.083 176.600 0.091 0.000 0.960 252 E CA 0.532 56.986 56.400 0.090 0.000 0.824 252 E CB 0.072 29.826 29.700 0.090 0.000 0.793 252 E HN 0.646 nan 8.360 nan 0.000 0.459 253 K N 3.524 124.010 120.400 0.143 0.000 2.338 253 K HA 0.150 4.470 4.320 0.000 0.000 0.290 253 K C -2.306 174.362 176.600 0.114 0.000 1.069 253 K CA -1.466 54.910 56.287 0.148 0.000 0.941 253 K CB 0.644 33.280 32.500 0.227 0.000 1.023 253 K HN 0.049 nan 8.250 nan 0.000 0.477 254 P HA -0.035 nan 4.420 nan 0.000 0.269 254 P C -0.393 176.900 177.300 -0.012 0.000 1.209 254 P CA 0.044 63.144 63.100 0.000 0.000 0.776 254 P CB 1.051 32.753 31.700 0.003 0.000 0.876 255 T N -0.232 114.265 114.554 -0.096 0.000 2.647 255 T HA 0.754 5.104 4.350 0.000 0.000 0.295 255 T C -0.027 174.607 174.700 -0.110 0.000 1.126 255 T CA -0.872 61.160 62.100 -0.112 0.000 1.040 255 T CB 0.961 69.653 68.868 -0.293 0.000 1.472 255 T HN 0.501 nan 8.240 nan 0.000 0.500 256 I N -2.022 118.496 120.570 -0.086 0.000 2.785 256 I HA 0.587 4.758 4.170 0.000 0.000 0.302 256 I C 1.079 177.162 176.117 -0.058 0.000 1.069 256 I CA -1.085 60.180 61.300 -0.058 0.000 1.045 256 I CB 1.899 39.887 38.000 -0.020 0.000 1.236 256 I HN 0.648 nan 8.210 nan 0.000 0.429 257 T N 0.966 115.495 114.554 -0.041 0.000 2.620 257 T HA -0.246 4.104 4.350 0.000 0.000 0.267 257 T C 1.503 176.212 174.700 0.015 0.000 1.044 257 T CA 2.453 64.541 62.100 -0.020 0.000 1.161 257 T CB -0.380 68.485 68.868 -0.005 0.000 0.862 257 T HN 0.829 nan 8.240 nan 0.000 0.438 258 E N 0.656 120.871 120.200 0.025 0.000 2.114 258 E HA -0.285 4.065 4.350 0.000 0.000 0.199 258 E C 2.321 178.957 176.600 0.061 0.000 1.008 258 E CA 1.562 57.991 56.400 0.048 0.000 0.810 258 E CB -0.174 29.549 29.700 0.038 0.000 0.739 258 E HN 0.620 nan 8.360 nan 0.000 0.456 259 Q N 0.032 119.864 119.800 0.053 0.000 2.230 259 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 259 Q C 2.185 178.282 176.000 0.160 0.000 0.963 259 Q CA 0.873 56.733 55.803 0.096 0.000 0.866 259 Q CB 0.316 29.115 28.738 0.101 0.000 0.931 259 Q HN 0.208 nan 8.270 nan 0.000 0.452 260 V N 1.409 121.372 119.914 0.081 0.000 2.379 260 V HA -0.244 3.876 4.120 0.000 0.000 0.245 260 V C 1.731 177.933 176.094 0.180 0.000 1.044 260 V CA 1.968 64.336 62.300 0.114 0.000 1.036 260 V CB -0.612 31.165 31.823 -0.076 0.000 0.664 260 V HN 0.459 nan 8.190 nan 0.000 0.453 261 N N -0.450 118.342 118.700 0.154 0.000 2.244 261 N HA -0.206 4.535 4.740 0.000 0.000 0.183 261 N C 1.853 177.441 175.510 0.129 0.000 1.016 261 N CA 1.094 54.290 53.050 0.244 0.000 0.866 261 N CB 0.000 38.655 38.487 0.280 0.000 0.980 261 N HN 0.550 nan 8.380 nan 0.000 0.430 262 E N 0.586 120.831 120.200 0.074 0.000 2.051 262 E HA -0.170 4.180 4.350 0.000 0.000 0.192 262 E C 2.195 178.776 176.600 -0.032 0.000 0.991 262 E CA 1.388 57.782 56.400 -0.010 0.000 0.799 262 E CB 0.096 29.815 29.700 0.032 0.000 0.748 262 E HN 0.280 nan 8.360 nan 0.000 0.449 263 V N -0.752 119.197 119.914 0.058 0.000 2.343 263 V HA -0.214 3.906 4.120 0.000 0.000 0.247 263 V C 2.174 178.274 176.094 0.009 0.000 1.051 263 V CA 1.493 63.809 62.300 0.027 0.000 1.036 263 V CB -0.717 31.134 31.823 0.047 0.000 0.654 263 V HN 0.227 nan 8.190 nan 0.000 0.451 264 L N -0.142 121.121 121.223 0.066 0.000 2.131 264 L HA -0.193 4.147 4.340 0.000 0.000 0.210 264 L C 2.985 179.845 176.870 -0.016 0.000 1.092 264 L CA 2.299 57.197 54.840 0.096 0.000 0.759 264 L CB -0.523 41.677 42.059 0.236 0.000 0.903 264 L HN 0.497 nan 8.230 nan 0.000 0.435 265 Q N -0.222 119.388 119.800 -0.316 0.000 2.049 265 Q HA -0.199 4.141 4.340 0.000 0.000 0.198 265 Q C 2.253 178.105 176.000 -0.247 0.000 0.971 265 Q CA 1.074 56.500 55.803 -0.628 0.000 0.833 265 Q CB 0.192 28.297 28.738 -1.055 0.000 0.896 265 Q HN 0.180 nan 8.270 nan 0.000 0.434 266 K N 0.482 120.781 120.400 -0.168 0.000 2.044 266 K HA -0.158 4.162 4.320 0.000 0.000 0.210 266 K C 1.953 178.520 176.600 -0.054 0.000 1.049 266 K CA 1.435 57.667 56.287 -0.092 0.000 0.927 266 K CB -0.640 31.819 32.500 -0.069 0.000 0.713 266 K HN 0.318 nan 8.250 nan 0.000 0.443 267 A N 1.167 123.964 122.820 -0.038 0.000 1.908 267 A HA -0.184 4.136 4.320 0.000 0.000 0.218 267 A C 2.179 179.767 177.584 0.007 0.000 1.181 267 A CA 2.597 54.628 52.037 -0.009 0.000 0.627 267 A CB -0.749 18.256 19.000 0.008 0.000 0.818 267 A HN 0.493 nan 8.150 nan 0.000 0.445 268 S N -0.891 114.818 115.700 0.016 0.000 2.547 268 S HA -0.117 4.353 4.470 0.000 0.000 0.235 268 S C 1.390 176.010 174.600 0.032 0.000 0.980 268 S CA 1.246 59.475 58.200 0.049 0.000 0.941 268 S CB -0.289 62.975 63.200 0.107 0.000 0.763 268 S HN 0.725 nan 8.310 nan 0.000 0.532 269 Q N 0.465 120.266 119.800 0.003 0.000 2.217 269 Q HA 0.214 4.554 4.340 0.000 0.000 0.217 269 Q C 1.159 177.159 176.000 0.000 0.000 0.844 269 Q CA 0.656 56.461 55.803 0.002 0.000 0.957 269 Q CB 1.113 29.842 28.738 -0.015 0.000 1.127 269 Q HN 0.817 nan 8.270 nan 0.000 0.503 270 T N -4.129 110.424 114.554 -0.002 0.000 1.930 270 T HA -0.010 4.340 4.350 0.000 0.000 0.170 270 T C 1.746 176.447 174.700 0.001 0.000 0.695 270 T CA 0.594 62.692 62.100 -0.003 0.000 1.111 270 T CB -0.570 68.291 68.868 -0.012 0.000 2.969 270 T HN 0.028 nan 8.240 nan 0.000 0.407 271 T N 1.274 115.825 114.554 -0.004 0.000 2.755 271 T HA -0.157 4.193 4.350 0.000 0.000 0.266 271 T C 1.488 176.192 174.700 0.008 0.000 1.041 271 T CA 1.772 63.871 62.100 -0.001 0.000 1.147 271 T CB -0.660 68.204 68.868 -0.007 0.000 0.847 271 T HN 0.411 nan 8.240 nan 0.000 0.478 272 M N -0.053 119.555 119.600 0.013 0.000 2.496 272 M HA 0.397 4.877 4.480 0.000 0.000 0.330 272 M C 0.377 176.694 176.300 0.029 0.000 1.133 272 M CA -0.543 54.771 55.300 0.023 0.000 0.964 272 M CB 0.081 32.699 32.600 0.030 0.000 1.401 272 M HN 0.050 nan 8.290 nan 0.000 0.520 273 K N 1.618 122.032 120.400 0.023 0.000 2.491 273 K HA 0.149 4.469 4.320 0.000 0.000 0.279 273 K C 1.230 177.848 176.600 0.030 0.000 1.026 273 K CA 1.375 57.679 56.287 0.028 0.000 1.070 273 K CB 0.066 32.578 32.500 0.019 0.000 0.887 273 K HN 0.656 nan 8.250 nan 0.000 0.481 274 G N 4.102 112.927 108.800 0.041 0.000 2.234 274 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 274 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 274 G C 0.786 175.710 174.900 0.039 0.000 0.987 274 G CA 0.316 45.440 45.100 0.040 0.000 0.625 274 G HN 0.522 nan 8.290 nan 0.000 0.532 275 I N 0.338 120.931 120.570 0.039 0.000 2.900 275 I HA 0.374 4.544 4.170 0.000 0.000 0.251 275 I C 1.556 177.706 176.117 0.055 0.000 1.102 275 I CA 0.472 61.795 61.300 0.038 0.000 1.457 275 I CB -0.600 37.418 38.000 0.029 0.000 1.285 275 I HN 0.138 nan 8.210 nan 0.000 0.459 276 I N 1.962 122.569 120.570 0.061 0.000 2.336 276 I HA 0.182 4.352 4.170 0.000 0.000 0.292 276 I C 0.346 176.523 176.117 0.099 0.000 0.991 276 I CA -0.348 60.999 61.300 0.077 0.000 1.227 276 I CB 1.312 39.361 38.000 0.081 0.000 1.366 276 I HN 0.040 nan 8.210 nan 0.000 0.466 277 K N 6.611 127.070 120.400 0.099 0.000 2.240 277 K HA 0.242 4.562 4.320 0.000 0.000 0.271 277 K C -1.367 175.318 176.600 0.142 0.000 1.018 277 K CA -0.555 55.802 56.287 0.118 0.000 0.874 277 K CB 0.962 33.518 32.500 0.094 0.000 1.098 277 K HN 0.488 nan 8.250 nan 0.000 0.458 278 Y N 3.421 123.756 120.300 0.059 0.000 2.518 278 Y HA 0.205 4.755 4.550 0.000 0.000 0.344 278 Y C -0.635 175.318 175.900 0.089 0.000 0.982 278 Y CA -0.099 58.039 58.100 0.064 0.000 1.234 278 Y CB 0.970 39.465 38.460 0.058 0.000 1.114 278 Y HN 0.498 nan 8.280 nan 0.000 0.515 279 S N 4.525 120.090 115.700 -0.225 0.000 2.437 279 S HA 0.224 4.694 4.470 0.000 0.000 0.305 279 S C 0.381 174.831 174.600 -0.250 0.000 1.109 279 S CA -0.422 57.726 58.200 -0.085 0.000 1.099 279 S CB 0.478 63.768 63.200 0.150 0.000 1.004 279 S HN 0.879 nan 8.310 nan 0.000 0.475 280 D N 4.453 124.775 120.400 -0.131 0.000 2.454 280 D HA 0.055 4.695 4.640 0.000 0.000 0.219 280 D C 0.363 176.671 176.300 0.014 0.000 1.081 280 D CA -0.079 53.867 54.000 -0.090 0.000 0.867 280 D CB -0.122 40.688 40.800 0.016 0.000 1.054 280 D HN 0.433 nan 8.370 nan 0.000 0.500 281 L N 2.944 124.192 121.223 0.043 0.000 2.490 281 L HA 0.171 4.511 4.340 0.000 0.000 0.274 281 L C -1.909 174.993 176.870 0.052 0.000 1.201 281 L CA -1.404 53.462 54.840 0.043 0.000 0.869 281 L CB -0.006 42.074 42.059 0.034 0.000 1.123 281 L HN -0.129 nan 8.230 nan 0.000 0.484 282 P HA 0.183 nan 4.420 nan 0.000 0.268 282 P C -0.850 176.451 177.300 0.001 0.000 1.282 282 P CA 0.346 63.469 63.100 0.038 0.000 0.880 282 P CB 0.426 32.141 31.700 0.024 0.000 0.971 283 L N 3.231 124.461 121.223 0.012 0.000 2.194 283 L HA 0.718 5.058 4.340 0.000 0.000 0.248 283 L C 0.610 177.388 176.870 -0.154 0.000 1.071 283 L CA -1.298 53.457 54.840 -0.142 0.000 0.901 283 L CB 1.811 43.670 42.059 -0.334 0.000 1.497 283 L HN 0.128 nan 8.230 nan 0.000 0.442 284 V N -4.029 115.660 119.914 -0.375 0.000 3.156 284 V HA 0.533 4.653 4.120 0.000 0.000 0.311 284 V C 0.709 176.385 176.094 -0.696 0.000 1.208 284 V CA -0.427 61.633 62.300 -0.401 0.000 1.063 284 V CB 1.147 32.837 31.823 -0.221 0.000 1.098 284 V HN 0.742 nan 8.190 nan 0.000 0.452 285 S N 1.189 116.497 115.700 -0.653 0.000 2.470 285 S HA -0.272 4.198 4.470 0.000 0.000 0.255 285 S C 1.986 176.350 174.600 -0.393 0.000 1.058 285 S CA 2.910 60.787 58.200 -0.537 0.000 1.310 285 S CB -0.949 62.106 63.200 -0.241 0.000 1.222 285 S HN 1.055 nan 8.310 nan 0.000 0.431 286 S N 1.752 117.280 115.700 -0.286 0.000 2.414 286 S HA -0.245 4.225 4.470 0.000 0.000 0.241 286 S C 1.485 175.897 174.600 -0.313 0.000 1.079 286 S CA 1.716 59.776 58.200 -0.234 0.000 1.087 286 S CB -0.961 62.126 63.200 -0.190 0.000 0.927 286 S HN 0.458 nan 8.310 nan 0.000 0.456 287 D N 0.327 120.423 120.400 -0.507 0.000 2.271 287 D HA -0.101 4.539 4.640 0.000 0.000 0.207 287 D C 0.915 176.801 176.300 -0.691 0.000 0.983 287 D CA 0.992 54.596 54.000 -0.661 0.000 0.878 287 D CB -0.246 39.996 40.800 -0.929 0.000 0.920 287 D HN 0.534 nan 8.370 nan 0.000 0.479 288 F N 0.164 119.990 119.950 -0.207 0.000 2.641 288 F HA 0.214 4.741 4.527 0.000 0.000 0.302 288 F C 1.028 176.791 175.800 -0.062 0.000 1.098 288 F CA -0.664 57.261 58.000 -0.125 0.000 1.318 288 F CB 0.291 39.200 39.000 -0.152 0.000 1.035 288 F HN -0.449 nan 8.300 nan 0.000 0.551 289 R N 0.239 120.742 120.500 0.006 0.000 2.643 289 R HA 0.311 4.651 4.340 0.000 0.000 0.270 289 R C 1.365 177.638 176.300 -0.045 0.000 1.061 289 R CA 0.945 57.033 56.100 -0.020 0.000 1.107 289 R CB 0.156 30.404 30.300 -0.086 0.000 0.999 289 R HN 0.372 nan 8.270 nan 0.000 0.460 290 G N 1.711 110.432 108.800 -0.132 0.000 2.168 290 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 290 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 290 G C 0.063 175.010 174.900 0.079 0.000 0.997 290 G CA 0.569 45.492 45.100 -0.296 0.000 0.708 290 G HN 0.583 nan 8.290 nan 0.000 0.520 291 T N 0.862 115.563 114.554 0.246 0.000 2.851 291 T HA 0.376 4.726 4.350 0.000 0.000 0.298 291 T C 1.052 175.994 174.700 0.403 0.000 0.977 291 T CA 0.067 62.345 62.100 0.296 0.000 1.126 291 T CB 1.104 70.138 68.868 0.276 0.000 0.916 291 T HN 0.123 nan 8.240 nan 0.000 0.529 292 D N 1.991 122.573 120.400 0.305 0.000 2.277 292 D HA 0.008 4.648 4.640 0.000 0.000 0.208 292 D C 0.695 177.068 176.300 0.123 0.000 0.962 292 D CA 0.669 54.795 54.000 0.210 0.000 0.865 292 D CB 0.265 41.157 40.800 0.153 0.000 0.939 292 D HN 0.543 nan 8.370 nan 0.000 0.510 293 E N -0.241 120.043 120.200 0.140 0.000 2.404 293 E HA 0.089 4.439 4.350 0.000 0.000 0.261 293 E C 1.036 177.710 176.600 0.122 0.000 1.074 293 E CA -0.000 56.464 56.400 0.107 0.000 0.917 293 E CB 0.782 30.545 29.700 0.105 0.000 0.965 293 E HN -0.068 nan 8.360 nan 0.000 0.433 294 S N -0.264 115.493 115.700 0.095 0.000 2.556 294 S HA 0.201 4.672 4.470 0.000 0.000 0.216 294 S C 0.390 175.060 174.600 0.116 0.000 0.970 294 S CA -0.390 57.879 58.200 0.114 0.000 0.912 294 S CB 0.389 63.634 63.200 0.074 0.000 0.790 294 S HN 0.193 nan 8.310 nan 0.000 0.504 295 S N 0.760 116.521 115.700 0.103 0.000 2.614 295 S HA 0.535 5.005 4.470 0.000 0.000 0.259 295 S C -1.534 173.104 174.600 0.063 0.000 1.118 295 S CA -0.712 57.541 58.200 0.089 0.000 1.065 295 S CB 0.128 63.358 63.200 0.051 0.000 1.121 295 S HN 0.306 nan 8.310 nan 0.000 0.458 296 I N 4.585 125.174 120.570 0.032 0.000 2.328 296 I HA 0.416 4.586 4.170 0.000 0.000 0.287 296 I C 0.082 176.161 176.117 -0.063 0.000 1.012 296 I CA -0.676 60.585 61.300 -0.066 0.000 1.195 296 I CB 1.647 39.447 38.000 -0.333 0.000 1.350 296 I HN 0.294 nan 8.210 nan 0.000 0.464 297 V N 4.934 124.828 119.914 -0.033 0.000 2.686 297 V HA 0.105 4.225 4.120 0.000 0.000 0.295 297 V C 0.260 176.295 176.094 -0.099 0.000 1.055 297 V CA -0.173 62.098 62.300 -0.048 0.000 1.050 297 V CB 1.316 33.157 31.823 0.028 0.000 0.984 297 V HN 0.696 nan 8.190 nan 0.000 0.482 298 D N 2.860 123.214 120.400 -0.077 0.000 2.485 298 D HA 0.153 4.793 4.640 0.000 0.000 0.256 298 D C 1.385 177.644 176.300 -0.070 0.000 1.141 298 D CA 0.216 54.213 54.000 -0.005 0.000 0.942 298 D CB 1.134 42.014 40.800 0.133 0.000 1.003 298 D HN 0.637 nan 8.370 nan 0.000 0.507 299 S N 1.641 117.228 115.700 -0.189 0.000 2.389 299 S HA -0.313 4.157 4.470 0.000 0.000 0.231 299 S C 2.010 176.593 174.600 -0.028 0.000 1.052 299 S CA 1.800 59.924 58.200 -0.127 0.000 1.053 299 S CB -0.587 62.461 63.200 -0.254 0.000 0.886 299 S HN 0.438 nan 8.310 nan 0.000 0.456 300 S N 2.491 118.183 115.700 -0.014 0.000 2.420 300 S HA -0.001 4.469 4.470 0.000 0.000 0.237 300 S C 1.709 176.318 174.600 0.015 0.000 1.023 300 S CA 1.315 59.526 58.200 0.018 0.000 0.991 300 S CB -0.940 62.283 63.200 0.039 0.000 0.792 300 S HN 0.618 nan 8.310 nan 0.000 0.488 301 L N 1.422 122.647 121.223 0.004 0.000 2.591 301 L HA 0.144 4.484 4.340 0.000 0.000 0.228 301 L C 0.362 177.216 176.870 -0.027 0.000 1.133 301 L CA 0.025 54.856 54.840 -0.015 0.000 0.880 301 L CB -0.823 41.210 42.059 -0.042 0.000 1.033 301 L HN 0.228 nan 8.230 nan 0.000 0.450 302 T N 2.070 116.615 114.554 -0.015 0.000 2.870 302 T HA 0.389 4.739 4.350 0.000 0.000 0.300 302 T C -0.195 174.494 174.700 -0.018 0.000 0.989 302 T CA 0.054 62.145 62.100 -0.015 0.000 1.139 302 T CB 1.252 70.126 68.868 0.009 0.000 0.920 302 T HN -0.149 nan 8.240 nan 0.000 0.537 303 L N 3.559 124.763 121.223 -0.031 0.000 2.388 303 L HA 0.695 5.035 4.340 0.000 0.000 0.264 303 L C -0.622 176.219 176.870 -0.050 0.000 0.998 303 L CA -0.754 54.066 54.840 -0.034 0.000 0.817 303 L CB 2.294 44.333 42.059 -0.032 0.000 1.338 303 L HN 0.408 nan 8.230 nan 0.000 0.414 304 V N 3.037 122.921 119.914 -0.051 0.000 2.532 304 V HA 0.472 4.592 4.120 0.000 0.000 0.294 304 V C -0.477 175.585 176.094 -0.052 0.000 1.036 304 V CA -0.598 61.660 62.300 -0.069 0.000 0.876 304 V CB 1.715 33.483 31.823 -0.091 0.000 1.012 304 V HN 0.590 nan 8.190 nan 0.000 0.432 305 M N 3.024 122.595 119.600 -0.048 0.000 2.108 305 M HA 0.383 4.863 4.480 0.000 0.000 0.354 305 M C 0.556 176.835 176.300 -0.034 0.000 1.229 305 M CA 0.085 55.364 55.300 -0.036 0.000 1.081 305 M CB 0.129 32.711 32.600 -0.030 0.000 1.606 305 M HN 0.846 nan 8.290 nan 0.000 0.467 306 D N 2.797 123.180 120.400 -0.028 0.000 2.751 306 D HA -0.182 4.458 4.640 0.000 0.000 0.233 306 D C 1.156 177.438 176.300 -0.029 0.000 1.149 306 D CA 1.734 55.720 54.000 -0.023 0.000 0.682 306 D CB -0.756 40.033 40.800 -0.019 0.000 1.068 306 D HN 1.148 nan 8.370 nan 0.000 0.429 307 G N 0.763 109.539 108.800 -0.040 0.000 2.216 307 G HA2 -0.364 3.596 3.960 0.000 0.000 0.269 307 G HA3 -0.364 3.596 3.960 0.000 0.000 0.269 307 G C 0.572 175.431 174.900 -0.068 0.000 0.981 307 G CA 1.289 46.357 45.100 -0.053 0.000 0.658 307 G HN 0.760 nan 8.290 nan 0.000 0.539 308 D N -1.358 119.008 120.400 -0.057 0.000 2.538 308 D HA 0.179 4.819 4.640 0.000 0.000 0.241 308 D C 0.544 176.813 176.300 -0.052 0.000 1.297 308 D CA -0.344 53.623 54.000 -0.055 0.000 0.804 308 D CB -0.460 40.327 40.800 -0.023 0.000 1.122 308 D HN 0.388 nan 8.370 nan 0.000 0.519 309 L N 2.129 123.318 121.223 -0.057 0.000 2.356 309 L HA 0.416 4.756 4.340 0.000 0.000 0.264 309 L C -0.933 175.899 176.870 -0.063 0.000 1.029 309 L CA -0.634 54.177 54.840 -0.048 0.000 0.897 309 L CB 1.303 43.341 42.059 -0.036 0.000 1.256 309 L HN -0.229 nan 8.230 nan 0.000 0.444 310 V N 4.216 124.086 119.914 -0.074 0.000 2.607 310 V HA 0.358 4.478 4.120 0.000 0.000 0.289 310 V C 0.101 176.162 176.094 -0.055 0.000 1.053 310 V CA -0.513 61.737 62.300 -0.085 0.000 0.996 310 V CB 1.740 33.489 31.823 -0.123 0.000 0.995 310 V HN 0.570 nan 8.190 nan 0.000 0.476 311 K N 3.174 123.542 120.400 -0.054 0.000 2.507 311 K HA 0.690 5.010 4.320 0.000 0.000 0.252 311 K C -2.042 174.531 176.600 -0.045 0.000 0.943 311 K CA -0.424 55.835 56.287 -0.047 0.000 0.808 311 K CB 2.102 34.573 32.500 -0.048 0.000 1.142 311 K HN 0.487 nan 8.250 nan 0.000 0.426 312 V N 5.597 125.485 119.914 -0.044 0.000 2.588 312 V HA 0.470 4.590 4.120 0.000 0.000 0.304 312 V C -0.451 175.593 176.094 -0.084 0.000 1.042 312 V CA -0.964 61.308 62.300 -0.046 0.000 0.877 312 V CB 1.790 33.606 31.823 -0.012 0.000 0.996 312 V HN 0.673 nan 8.190 nan 0.000 0.425 313 I N 3.967 124.461 120.570 -0.126 0.000 2.354 313 I HA 0.767 4.937 4.170 0.000 0.000 0.292 313 I C 0.273 176.228 176.117 -0.270 0.000 0.989 313 I CA -0.266 60.900 61.300 -0.224 0.000 1.188 313 I CB 1.517 39.345 38.000 -0.287 0.000 1.342 313 I HN 0.729 nan 8.210 nan 0.000 0.457 314 A N 6.470 129.123 122.820 -0.278 0.000 2.414 314 A HA 0.737 5.057 4.320 0.000 0.000 0.306 314 A C -1.702 175.755 177.584 -0.213 0.000 1.054 314 A CA -0.535 51.377 52.037 -0.208 0.000 0.724 314 A CB 0.890 19.859 19.000 -0.052 0.000 1.267 314 A HN 0.656 nan 8.150 nan 0.000 0.418 315 W N 0.873 122.114 121.300 -0.099 0.000 2.449 315 W HA 0.611 5.271 4.660 0.000 0.000 0.331 315 W C -0.374 176.160 176.519 0.026 0.000 1.119 315 W CA 0.075 57.357 57.345 -0.105 0.000 1.240 315 W CB 1.134 30.388 29.460 -0.343 0.000 1.251 315 W HN 0.685 nan 8.180 nan 0.000 0.576 316 Y N -0.290 120.146 120.300 0.227 0.000 2.433 316 Y HA 0.327 4.877 4.550 0.000 0.000 0.337 316 Y C -0.849 175.165 175.900 0.190 0.000 1.026 316 Y CA -1.803 56.392 58.100 0.160 0.000 1.037 316 Y CB 1.079 39.607 38.460 0.113 0.000 1.245 316 Y HN 0.325 nan 8.280 nan 0.000 0.443 317 D N 4.576 125.152 120.400 0.293 0.000 2.344 317 D HA 0.067 4.707 4.640 0.000 0.000 0.253 317 D C 0.355 176.827 176.300 0.287 0.000 1.255 317 D CA 0.451 54.591 54.000 0.234 0.000 0.894 317 D CB 0.489 41.470 40.800 0.302 0.000 1.067 317 D HN 0.814 nan 8.370 nan 0.000 0.492 318 N N 4.189 122.983 118.700 0.157 0.000 1.668 318 N HA -0.319 4.421 4.740 0.000 0.000 0.135 318 N C 1.096 176.767 175.510 0.269 0.000 0.630 318 N CA 2.105 55.277 53.050 0.203 0.000 0.819 318 N CB -0.444 38.096 38.487 0.088 0.000 0.811 318 N HN 0.602 nan 8.380 nan 0.000 1.247 319 E N -0.739 119.604 120.200 0.238 0.000 2.442 319 E HA 0.038 4.388 4.350 0.000 0.000 0.195 319 E C 1.700 178.501 176.600 0.335 0.000 1.030 319 E CA 0.008 56.573 56.400 0.276 0.000 0.869 319 E CB -0.441 29.388 29.700 0.215 0.000 0.857 319 E HN 0.533 nan 8.360 nan 0.000 0.505 320 W N 1.816 123.209 121.300 0.155 0.000 2.418 320 W HA -0.003 4.657 4.660 0.000 0.000 0.319 320 W C 1.968 178.565 176.519 0.130 0.000 1.183 320 W CA 1.733 59.150 57.345 0.119 0.000 1.327 320 W CB -0.468 29.046 29.460 0.089 0.000 1.163 320 W HN 0.257 nan 8.180 nan 0.000 0.479 321 G N -0.554 108.349 108.800 0.171 0.000 2.450 321 G HA2 -0.394 3.566 3.960 0.000 0.000 0.220 321 G HA3 -0.394 3.566 3.960 0.000 0.000 0.220 321 G C 1.239 176.147 174.900 0.014 0.000 1.130 321 G CA 1.142 46.271 45.100 0.048 0.000 0.760 321 G HN 0.428 nan 8.290 nan 0.000 0.557 322 Y N 2.096 122.393 120.300 -0.005 0.000 2.181 322 Y HA -0.120 4.430 4.550 0.000 0.000 0.288 322 Y C 3.020 178.878 175.900 -0.070 0.000 1.146 322 Y CA 1.657 59.749 58.100 -0.014 0.000 1.164 322 Y CB -0.324 38.157 38.460 0.034 0.000 0.982 322 Y HN 0.217 nan 8.280 nan 0.000 0.515 323 S N 0.134 115.749 115.700 -0.141 0.000 2.382 323 S HA -0.204 4.266 4.470 0.000 0.000 0.228 323 S C 1.840 176.199 174.600 -0.402 0.000 1.027 323 S CA 1.251 59.284 58.200 -0.277 0.000 0.991 323 S CB -0.246 62.785 63.200 -0.281 0.000 0.823 323 S HN 0.528 nan 8.310 nan 0.000 0.469 324 Q N 0.769 120.286 119.800 -0.472 0.000 2.124 324 Q HA 0.015 4.355 4.340 0.000 0.000 0.202 324 Q C 2.230 178.071 176.000 -0.264 0.000 0.977 324 Q CA 0.948 56.516 55.803 -0.392 0.000 0.850 324 Q CB -0.260 28.276 28.738 -0.337 0.000 0.901 324 Q HN 0.369 nan 8.270 nan 0.000 0.429 325 R N 0.057 120.408 120.500 -0.247 0.000 2.092 325 R HA -0.035 4.305 4.340 0.000 0.000 0.231 325 R C 2.351 178.505 176.300 -0.243 0.000 1.119 325 R CA 0.638 56.611 56.100 -0.212 0.000 0.970 325 R CB -0.983 29.202 30.300 -0.192 0.000 0.864 325 R HN 0.143 nan 8.270 nan 0.000 0.440 326 V N 0.643 120.362 119.914 -0.325 0.000 2.343 326 V HA -0.173 3.948 4.120 0.000 0.000 0.247 326 V C 2.532 178.637 176.094 0.018 0.000 1.051 326 V CA 1.428 63.612 62.300 -0.194 0.000 1.036 326 V CB -0.461 31.266 31.823 -0.160 0.000 0.654 326 V HN 0.009 nan 8.190 nan 0.000 0.451 327 V N 0.086 119.954 119.914 -0.076 0.000 2.515 327 V HA -0.228 3.892 4.120 0.000 0.000 0.250 327 V C 2.263 178.300 176.094 -0.094 0.000 1.058 327 V CA 1.981 64.195 62.300 -0.144 0.000 1.064 327 V CB -0.657 30.935 31.823 -0.385 0.000 0.675 327 V HN 0.560 nan 8.190 nan 0.000 0.461 328 D N -0.191 120.135 120.400 -0.123 0.000 2.144 328 D HA -0.134 4.506 4.640 0.000 0.000 0.199 328 D C 1.928 178.148 176.300 -0.133 0.000 0.984 328 D CA 1.093 55.025 54.000 -0.113 0.000 0.834 328 D CB -0.061 40.672 40.800 -0.111 0.000 0.955 328 D HN 0.364 nan 8.370 nan 0.000 0.465 329 L N 0.613 121.749 121.223 -0.145 0.000 2.131 329 L HA 0.096 4.436 4.340 0.000 0.000 0.206 329 L C 2.072 178.808 176.870 -0.223 0.000 1.087 329 L CA 1.228 55.940 54.840 -0.213 0.000 0.767 329 L CB -0.592 41.363 42.059 -0.174 0.000 0.917 329 L HN -0.078 nan 8.230 nan 0.000 0.441 330 A N -0.835 121.918 122.820 -0.112 0.000 1.898 330 A HA -0.142 4.179 4.320 0.000 0.000 0.216 330 A C 2.142 179.664 177.584 -0.102 0.000 1.181 330 A CA 1.483 53.467 52.037 -0.089 0.000 0.620 330 A CB -0.469 18.550 19.000 0.032 0.000 0.819 330 A HN 0.481 nan 8.150 nan 0.000 0.442 331 E N -0.101 120.048 120.200 -0.085 0.000 2.051 331 E HA -0.153 4.197 4.350 0.000 0.000 0.192 331 E C 2.079 178.615 176.600 -0.107 0.000 0.991 331 E CA 0.820 57.178 56.400 -0.070 0.000 0.799 331 E CB -0.551 29.119 29.700 -0.050 0.000 0.748 331 E HN 0.597 nan 8.360 nan 0.000 0.449 332 L N 0.687 121.803 121.223 -0.179 0.000 2.012 332 L HA -0.185 4.155 4.340 0.000 0.000 0.210 332 L C 2.266 178.976 176.870 -0.268 0.000 1.073 332 L CA 1.765 56.463 54.840 -0.235 0.000 0.748 332 L CB -0.527 41.312 42.059 -0.367 0.000 0.891 332 L HN 0.048 nan 8.230 nan 0.000 0.431 333 A N -0.592 121.998 122.820 -0.384 0.000 2.070 333 A HA -0.120 4.200 4.320 0.000 0.000 0.220 333 A C 2.316 179.915 177.584 0.025 0.000 1.159 333 A CA 1.607 53.513 52.037 -0.218 0.000 0.656 333 A CB -0.528 18.345 19.000 -0.213 0.000 0.800 333 A HN 0.614 nan 8.150 nan 0.000 0.453 334 A N 0.057 122.861 122.820 -0.027 0.000 1.844 334 A HA -0.024 4.296 4.320 0.000 0.000 0.212 334 A C 2.038 179.630 177.584 0.013 0.000 1.221 334 A CA 0.924 52.962 52.037 0.002 0.000 0.607 334 A CB -0.480 18.510 19.000 -0.017 0.000 0.878 334 A HN 0.460 nan 8.150 nan 0.000 0.451 335 R N -0.114 120.384 120.500 -0.003 0.000 2.371 335 R HA -0.088 4.252 4.340 0.000 0.000 0.226 335 R C 0.560 176.877 176.300 0.028 0.000 1.132 335 R CA 1.142 57.245 56.100 0.005 0.000 1.027 335 R CB -0.141 30.155 30.300 -0.006 0.000 0.848 335 R HN 0.361 nan 8.270 nan 0.000 0.479 336 K N -0.305 120.137 120.400 0.070 0.000 2.438 336 K HA 0.120 4.440 4.320 0.000 0.000 0.206 336 K C 0.149 176.808 176.600 0.099 0.000 1.081 336 K CA -0.065 56.294 56.287 0.120 0.000 1.053 336 K CB 1.225 33.880 32.500 0.257 0.000 0.908 336 K HN -0.113 nan 8.250 nan 0.000 0.556 337 S N 1.038 116.765 115.700 0.045 0.000 2.558 337 S HA 0.202 4.672 4.470 0.000 0.000 0.293 337 S C 0.416 174.778 174.600 -0.396 0.000 1.292 337 S CA -0.009 58.090 58.200 -0.167 0.000 1.063 337 S CB 0.361 63.519 63.200 -0.069 0.000 0.831 337 S HN 0.406 nan 8.310 nan 0.000 0.499 338 G N 0.000 108.254 108.800 -0.910 0.000 5.446 338 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 338 G CA 0.000 44.820 45.100 -0.467 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925