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 1z7s_1_2 DATA FIRST_RESID 6 DATA SEQUENCE ACGYSDRVRQ ITLGNSTITT QEAANAIVAY GEWPTYINDS EANPVDAPTE DATA SEQUENCE PDVSSNRFYT LESVSWKTTS RGWWWKLPDC LKDMGMFGQN MYYHYLGRSG DATA SEQUENCE YTIHVQCNAS KFHQGALGVF LIPEFVMACN TESKTSYVSY INANPGERGG DATA SEQUENCE EFTNTYNPSN TDASEGRKFA ALDYLLGSGV LAGNAFVYPH QIINLRTNNS DATA SEQUENCE ATIVVPYVNS LVIDCMAKHN NWGIVILPLA PLAFAATSSP QVPITVTIAP DATA SEQUENCE MCTEFNGLRN ITVPVHQ 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.542 177.584 -0.070 0.000 1.274 6 A CA 0.000 51.912 52.037 -0.209 0.000 0.836 6 A CB 0.000 18.796 19.000 -0.341 0.000 0.831 7 C N 1.030 120.317 119.300 -0.021 0.000 2.313 7 C HA 0.499 4.959 4.460 -0.000 0.000 0.369 7 C C 1.597 176.733 174.990 0.244 0.000 1.303 7 C CA 0.613 59.725 59.018 0.157 0.000 1.666 7 C CB -1.650 26.247 27.740 0.261 0.000 1.793 7 C HN 2.355 nan 8.230 nan 0.000 0.590 8 G N 0.072 109.001 108.800 0.215 0.000 2.255 8 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.239 8 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.239 8 G C -0.248 174.798 174.900 0.243 0.000 1.083 8 G CA -0.609 44.593 45.100 0.170 0.000 0.826 8 G HN 0.729 nan 8.290 nan 0.000 0.493 9 Y N 1.395 121.688 120.300 -0.011 0.000 2.573 9 Y HA 0.360 4.910 4.550 -0.000 0.000 0.346 9 Y C 1.471 177.364 175.900 -0.011 0.000 1.198 9 Y CA 0.111 58.204 58.100 -0.011 0.000 1.627 9 Y CB 0.449 38.902 38.460 -0.011 0.000 1.457 9 Y HN 0.285 nan 8.280 nan 0.000 0.483 10 S N 1.443 117.182 115.700 0.066 0.000 2.560 10 S HA -0.103 4.366 4.470 -0.000 0.000 0.284 10 S C 1.219 175.833 174.600 0.024 0.000 1.327 10 S CA -0.563 57.657 58.200 0.032 0.000 1.055 10 S CB 0.488 63.687 63.200 -0.002 0.000 0.868 10 S HN 0.770 nan 8.310 nan 0.000 0.506 11 D N 2.790 123.203 120.400 0.022 0.000 2.312 11 D HA 0.003 4.643 4.640 -0.000 0.000 0.211 11 D C 1.833 178.132 176.300 -0.001 0.000 0.964 11 D CA 1.079 55.088 54.000 0.015 0.000 0.877 11 D CB 0.196 41.004 40.800 0.013 0.000 0.924 11 D HN 0.549 nan 8.370 nan 0.000 0.515 12 R N -0.496 119.999 120.500 -0.008 0.000 2.066 12 R HA 0.116 4.456 4.340 -0.000 0.000 0.224 12 R C 0.712 176.996 176.300 -0.027 0.000 1.122 12 R CA 0.284 56.373 56.100 -0.018 0.000 0.974 12 R CB 0.012 30.300 30.300 -0.020 0.000 0.871 12 R HN -0.011 nan 8.270 nan 0.000 0.435 13 V N 2.006 121.898 119.914 -0.037 0.000 2.686 13 V HA 0.178 4.298 4.120 -0.000 0.000 0.295 13 V C 0.154 176.212 176.094 -0.060 0.000 1.055 13 V CA -0.088 62.178 62.300 -0.056 0.000 1.050 13 V CB 1.014 32.790 31.823 -0.077 0.000 0.984 13 V HN 0.315 nan 8.190 nan 0.000 0.482 14 R N 3.613 124.072 120.500 -0.068 0.000 2.644 14 R HA 0.439 4.778 4.340 -0.000 0.000 0.257 14 R C -1.541 174.707 176.300 -0.087 0.000 1.082 14 R CA -0.641 55.418 56.100 -0.068 0.000 0.927 14 R CB 1.691 31.961 30.300 -0.050 0.000 1.258 14 R HN 0.771 nan 8.270 nan 0.000 0.459 15 Q N 4.184 123.938 119.800 -0.076 0.000 2.377 15 Q HA 0.634 4.974 4.340 -0.000 0.000 0.271 15 Q C -1.315 174.657 176.000 -0.047 0.000 1.077 15 Q CA -0.832 54.925 55.803 -0.077 0.000 0.820 15 Q CB 1.855 30.556 28.738 -0.062 0.000 1.347 15 Q HN 0.621 nan 8.270 nan 0.000 0.444 16 I N 1.660 122.209 120.570 -0.036 0.000 2.686 16 I HA 0.454 4.624 4.170 -0.000 0.000 0.295 16 I C -0.982 175.221 176.117 0.144 0.000 1.114 16 I CA -0.694 60.644 61.300 0.063 0.000 1.038 16 I CB 2.770 40.835 38.000 0.108 0.000 1.238 16 I HN 0.577 nan 8.210 nan 0.000 0.420 17 T N 6.276 120.904 114.554 0.123 0.000 2.933 17 T HA 0.750 5.100 4.350 -0.000 0.000 0.305 17 T C -0.836 173.864 174.700 0.001 0.000 1.092 17 T CA -0.554 61.602 62.100 0.092 0.000 1.008 17 T CB 1.902 70.793 68.868 0.039 0.000 1.102 17 T HN 0.310 nan 8.240 nan 0.000 0.469 18 L N 1.509 122.696 121.223 -0.059 0.000 2.545 18 L HA 0.606 4.946 4.340 -0.000 0.000 0.258 18 L C 0.992 177.792 176.870 -0.116 0.000 0.942 18 L CA -0.810 53.932 54.840 -0.163 0.000 0.855 18 L CB 1.948 43.757 42.059 -0.416 0.000 1.374 18 L HN 0.934 nan 8.230 nan 0.000 0.411 19 G N 2.700 111.450 108.800 -0.084 0.000 2.652 19 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.318 19 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.318 19 G C 0.298 175.181 174.900 -0.028 0.000 1.295 19 G CA 0.935 46.003 45.100 -0.054 0.000 0.999 19 G HN 1.022 nan 8.290 nan 0.000 0.548 20 N N 0.691 119.377 118.700 -0.023 0.000 2.380 20 N HA 0.392 5.132 4.740 -0.000 0.000 0.255 20 N C 0.137 175.654 175.510 0.012 0.000 1.158 20 N CA 0.664 53.713 53.050 -0.001 0.000 0.878 20 N CB 0.386 38.876 38.487 0.004 0.000 1.138 20 N HN 1.022 nan 8.380 nan 0.000 0.509 21 S N -1.415 114.304 115.700 0.031 0.000 2.513 21 S HA 0.744 5.214 4.470 -0.000 0.000 0.299 21 S C -0.613 174.095 174.600 0.179 0.000 1.087 21 S CA -0.563 57.701 58.200 0.105 0.000 1.012 21 S CB 1.900 65.203 63.200 0.172 0.000 1.044 21 S HN 0.065 nan 8.310 nan 0.000 0.485 22 T N 3.574 118.192 114.554 0.106 0.000 2.937 22 T HA 0.467 4.817 4.350 -0.000 0.000 0.297 22 T C -0.563 174.079 174.700 -0.097 0.000 0.991 22 T CA -0.573 61.559 62.100 0.054 0.000 0.990 22 T CB 0.705 69.579 68.868 0.011 0.000 0.991 22 T HN 0.574 nan 8.240 nan 0.000 0.440 23 I N 3.364 123.807 120.570 -0.212 0.000 2.664 23 I HA 0.676 4.846 4.170 -0.000 0.000 0.308 23 I C 0.953 176.925 176.117 -0.242 0.000 0.984 23 I CA -0.510 60.562 61.300 -0.380 0.000 1.213 23 I CB 1.631 39.171 38.000 -0.767 0.000 1.379 23 I HN 0.839 nan 8.210 nan 0.000 0.501 24 T N -0.045 114.386 114.554 -0.204 0.000 2.843 24 T HA 0.699 5.049 4.350 -0.000 0.000 0.302 24 T C -0.689 173.953 174.700 -0.097 0.000 1.232 24 T CA -0.703 61.315 62.100 -0.136 0.000 1.009 24 T CB 2.185 70.998 68.868 -0.092 0.000 1.254 24 T HN 0.829 nan 8.240 nan 0.000 0.504 25 T N 0.501 115.012 114.554 -0.071 0.000 3.709 25 T HA 0.314 4.664 4.350 -0.000 0.000 0.378 25 T C -0.619 174.058 174.700 -0.039 0.000 1.352 25 T CA -0.522 61.560 62.100 -0.029 0.000 1.144 25 T CB 1.641 70.524 68.868 0.026 0.000 1.289 25 T HN 0.716 nan 8.240 nan 0.000 0.476 26 Q N 2.208 121.985 119.800 -0.038 0.000 2.280 26 Q HA 0.267 4.607 4.340 -0.000 0.000 0.201 26 Q C 0.513 176.491 176.000 -0.036 0.000 0.890 26 Q CA 0.121 55.899 55.803 -0.041 0.000 0.947 26 Q CB 0.648 29.360 28.738 -0.043 0.000 1.081 26 Q HN 0.747 nan 8.270 nan 0.000 0.502 27 E N -0.103 120.078 120.200 -0.031 0.000 2.846 27 E HA 0.220 4.570 4.350 -0.000 0.000 0.211 27 E C -0.363 176.222 176.600 -0.026 0.000 0.975 27 E CA -0.265 56.117 56.400 -0.031 0.000 1.211 27 E CB 1.100 30.777 29.700 -0.038 0.000 1.052 27 E HN 0.168 nan 8.360 nan 0.000 0.487 28 A N 1.219 124.029 122.820 -0.017 0.000 2.409 28 A HA 0.480 4.800 4.320 -0.000 0.000 0.246 28 A C 0.569 178.142 177.584 -0.019 0.000 1.099 28 A CA 0.445 52.475 52.037 -0.013 0.000 0.789 28 A CB 0.259 19.262 19.000 0.006 0.000 1.053 28 A HN 0.213 nan 8.150 nan 0.000 0.503 29 A N 1.817 124.622 122.820 -0.024 0.000 3.150 29 A HA 0.539 4.859 4.320 -0.000 0.000 0.328 29 A C 0.471 178.038 177.584 -0.029 0.000 1.104 29 A CA -0.106 51.916 52.037 -0.026 0.000 0.937 29 A CB -0.798 18.184 19.000 -0.030 0.000 1.073 29 A HN 1.159 nan 8.150 nan 0.000 0.497 30 N N -0.386 118.303 118.700 -0.019 0.000 3.558 30 N HA -0.160 4.580 4.740 -0.000 0.000 0.226 30 N C -0.298 175.197 175.510 -0.025 0.000 0.886 30 N CA 1.251 54.291 53.050 -0.016 0.000 0.948 30 N CB -0.917 37.558 38.487 -0.020 0.000 0.896 30 N HN 1.688 nan 8.380 nan 0.000 0.604 31 A N -0.329 122.473 122.820 -0.030 0.000 2.604 31 A HA 0.657 4.976 4.320 -0.000 0.000 0.295 31 A C -0.830 176.711 177.584 -0.073 0.000 1.067 31 A CA -0.064 51.943 52.037 -0.050 0.000 0.683 31 A CB 0.923 19.908 19.000 -0.025 0.000 1.281 31 A HN 1.063 nan 8.150 nan 0.000 0.407 32 I N -1.025 119.468 120.570 -0.128 0.000 2.603 32 I HA 0.831 5.001 4.170 -0.000 0.000 0.300 32 I C -1.056 174.942 176.117 -0.199 0.000 1.017 32 I CA -0.798 60.415 61.300 -0.146 0.000 1.098 32 I CB 2.208 40.092 38.000 -0.193 0.000 1.279 32 I HN 0.259 nan 8.210 nan 0.000 0.437 33 V N 6.023 125.838 119.914 -0.164 0.000 2.313 33 V HA 0.660 4.780 4.120 -0.000 0.000 0.278 33 V C 0.823 176.809 176.094 -0.181 0.000 1.017 33 V CA -0.663 61.497 62.300 -0.233 0.000 0.823 33 V CB 0.650 32.402 31.823 -0.119 0.000 1.010 33 V HN 1.097 nan 8.190 nan 0.000 0.443 34 A N 4.500 127.154 122.820 -0.276 0.000 2.592 34 A HA 0.096 4.416 4.320 -0.000 0.000 0.250 34 A C 0.612 178.137 177.584 -0.100 0.000 1.017 34 A CA 0.515 52.363 52.037 -0.314 0.000 0.794 34 A CB -0.865 17.898 19.000 -0.395 0.000 0.917 34 A HN 1.124 nan 8.150 nan 0.000 0.515 35 Y N 0.344 120.680 120.300 0.060 0.000 4.469 35 Y HA -0.314 4.236 4.550 -0.000 0.000 0.220 35 Y C 1.839 177.776 175.900 0.062 0.000 1.078 35 Y CA 1.624 59.770 58.100 0.076 0.000 1.881 35 Y CB -1.802 36.724 38.460 0.110 0.000 1.608 35 Y HN 2.245 nan 8.280 nan 0.000 0.634 36 G N -0.888 108.000 108.800 0.147 0.000 2.189 36 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.267 36 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.267 36 G C 0.091 175.086 174.900 0.159 0.000 0.975 36 G CA 0.484 45.663 45.100 0.131 0.000 0.644 36 G HN 0.539 nan 8.290 nan 0.000 0.537 37 E N -0.856 119.442 120.200 0.164 0.000 2.202 37 E HA 0.479 4.828 4.350 -0.000 0.000 0.272 37 E C -0.467 176.234 176.600 0.168 0.000 0.951 37 E CA -1.014 55.496 56.400 0.183 0.000 0.813 37 E CB 1.717 31.523 29.700 0.176 0.000 1.151 37 E HN 0.228 nan 8.360 nan 0.000 0.398 38 W N 2.572 123.887 121.300 0.025 0.000 2.509 38 W HA 0.337 4.997 4.660 -0.000 0.000 0.351 38 W C -2.410 174.102 176.519 -0.012 0.000 1.107 38 W CA -2.093 55.249 57.345 -0.005 0.000 1.264 38 W CB 1.208 30.660 29.460 -0.013 0.000 1.312 38 W HN 0.341 nan 8.180 nan 0.000 0.608 39 P HA 0.019 nan 4.420 nan 0.000 0.265 39 P C -0.355 177.010 177.300 0.109 0.000 1.193 39 P CA 0.899 64.018 63.100 0.032 0.000 0.765 39 P CB 0.816 32.462 31.700 -0.090 0.000 0.823 40 T N 1.546 116.103 114.554 0.006 0.000 2.838 40 T HA 0.569 4.918 4.350 -0.000 0.000 0.292 40 T C -1.193 173.456 174.700 -0.085 0.000 1.113 40 T CA -0.561 61.559 62.100 0.034 0.000 1.008 40 T CB 0.497 69.415 68.868 0.083 0.000 1.259 40 T HN 0.086 nan 8.240 nan 0.000 0.520 41 Y N 0.666 120.944 120.300 -0.038 0.000 2.545 41 Y HA 0.595 5.145 4.550 -0.000 0.000 0.324 41 Y C 0.789 176.639 175.900 -0.083 0.000 1.220 41 Y CA -1.210 56.841 58.100 -0.082 0.000 1.290 41 Y CB 0.971 39.385 38.460 -0.076 0.000 1.355 41 Y HN 0.644 nan 8.280 nan 0.000 0.516 42 I N 0.847 121.464 120.570 0.077 0.000 2.452 42 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 42 I C -0.748 175.379 176.117 0.016 0.000 1.079 42 I CA -0.448 60.852 61.300 -0.000 0.000 1.387 42 I CB 0.265 38.233 38.000 -0.055 0.000 1.404 42 I HN 0.462 nan 8.210 nan 0.000 0.522 43 N N 5.543 124.249 118.700 0.011 0.000 2.514 43 N HA 0.052 4.792 4.740 -0.000 0.000 0.277 43 N C -0.011 175.496 175.510 -0.006 0.000 1.126 43 N CA -0.630 52.423 53.050 0.005 0.000 0.978 43 N CB 1.172 39.665 38.487 0.011 0.000 1.106 43 N HN 0.621 nan 8.380 nan 0.000 0.461 44 D N 0.858 121.251 120.400 -0.011 0.000 2.311 44 D HA -0.179 4.461 4.640 -0.000 0.000 0.204 44 D C 1.649 177.944 176.300 -0.008 0.000 1.000 44 D CA 1.587 55.580 54.000 -0.013 0.000 0.910 44 D CB -0.064 40.727 40.800 -0.015 0.000 0.900 44 D HN 0.614 nan 8.370 nan 0.000 0.463 45 S N -1.114 114.583 115.700 -0.005 0.000 2.503 45 S HA 0.080 4.550 4.470 -0.000 0.000 0.217 45 S C 1.524 176.123 174.600 -0.001 0.000 0.999 45 S CA 0.006 58.205 58.200 -0.002 0.000 0.914 45 S CB 0.272 63.473 63.200 0.001 0.000 0.782 45 S HN 0.209 nan 8.310 nan 0.000 0.520 46 E N 0.952 121.150 120.200 -0.003 0.000 2.473 46 E HA 0.421 4.770 4.350 -0.000 0.000 0.204 46 E C 0.793 177.385 176.600 -0.013 0.000 0.994 46 E CA -0.021 56.377 56.400 -0.004 0.000 0.945 46 E CB 0.583 30.282 29.700 -0.002 0.000 0.990 46 E HN 0.629 nan 8.360 nan 0.000 0.493 47 A N 1.350 124.160 122.820 -0.016 0.000 2.521 47 A HA -0.055 4.265 4.320 -0.000 0.000 0.237 47 A C 0.642 178.215 177.584 -0.019 0.000 1.087 47 A CA 0.711 52.734 52.037 -0.024 0.000 0.777 47 A CB 0.249 19.236 19.000 -0.021 0.000 1.035 47 A HN 0.321 nan 8.150 nan 0.000 0.510 48 N N -1.002 117.684 118.700 -0.024 0.000 2.995 48 N HA 0.131 4.871 4.740 -0.000 0.000 0.254 48 N C -2.160 173.344 175.510 -0.009 0.000 0.967 48 N CA -0.238 52.803 53.050 -0.014 0.000 1.054 48 N CB 0.090 38.566 38.487 -0.019 0.000 1.615 48 N HN 0.503 nan 8.380 nan 0.000 0.766 49 P HA 0.045 nan 4.420 nan 0.000 0.271 49 P C 0.562 177.862 177.300 0.001 0.000 1.216 49 P CA 0.018 63.115 63.100 -0.005 0.000 0.771 49 P CB 1.404 33.087 31.700 -0.027 0.000 0.864 50 V N -0.810 119.114 119.914 0.017 0.000 3.608 50 V HA 0.043 4.163 4.120 -0.000 0.000 0.269 50 V C 0.527 176.631 176.094 0.017 0.000 1.245 50 V CA 0.191 62.500 62.300 0.014 0.000 1.138 50 V CB -0.930 30.904 31.823 0.019 0.000 0.841 50 V HN 0.504 nan 8.190 nan 0.000 0.451 51 D N 1.808 122.224 120.400 0.027 0.000 2.362 51 D HA 0.324 4.964 4.640 -0.000 0.000 0.242 51 D C 0.330 176.641 176.300 0.019 0.000 1.132 51 D CA 0.304 54.324 54.000 0.033 0.000 0.907 51 D CB 1.954 42.789 40.800 0.058 0.000 1.195 51 D HN 0.403 nan 8.370 nan 0.000 0.429 52 A N 2.412 125.244 122.820 0.019 0.000 2.491 52 A HA 0.359 4.679 4.320 -0.000 0.000 0.261 52 A C -2.076 175.511 177.584 0.006 0.000 1.101 52 A CA -0.882 51.159 52.037 0.007 0.000 0.772 52 A CB -0.571 18.434 19.000 0.008 0.000 1.043 52 A HN 0.449 nan 8.150 nan 0.000 0.501 53 P HA 0.261 nan 4.420 nan 0.000 0.272 53 P C -0.198 177.093 177.300 -0.016 0.000 1.240 53 P CA 0.064 63.144 63.100 -0.033 0.000 0.791 53 P CB 0.584 32.253 31.700 -0.051 0.000 0.978 54 T N 1.605 116.144 114.554 -0.026 0.000 2.770 54 T HA 0.301 4.651 4.350 -0.000 0.000 0.283 54 T C -0.478 174.269 174.700 0.078 0.000 0.988 54 T CA -0.474 61.653 62.100 0.046 0.000 0.957 54 T CB 0.330 69.244 68.868 0.076 0.000 0.930 54 T HN 0.306 nan 8.240 nan 0.000 0.443 55 E N 3.909 124.160 120.200 0.085 0.000 2.255 55 E HA 0.219 4.568 4.350 -0.000 0.000 0.245 55 E C -1.800 174.887 176.600 0.145 0.000 0.909 55 E CA -1.965 54.508 56.400 0.121 0.000 0.747 55 E CB 1.529 31.301 29.700 0.120 0.000 1.215 55 E HN 0.333 nan 8.360 nan 0.000 0.424 56 P HA -0.194 nan 4.420 nan 0.000 0.217 56 P C 0.209 177.600 177.300 0.153 0.000 1.148 56 P CA 1.156 64.375 63.100 0.200 0.000 0.828 56 P CB 0.226 32.105 31.700 0.297 0.000 0.783 57 D N -1.996 118.495 120.400 0.152 0.000 3.528 57 D HA -0.242 4.398 4.640 -0.000 0.000 0.163 57 D C 1.251 177.608 176.300 0.094 0.000 1.069 57 D CA 2.364 56.434 54.000 0.117 0.000 1.082 57 D CB -1.159 39.694 40.800 0.087 0.000 0.538 57 D HN -0.037 nan 8.370 nan 0.000 0.579 58 V N -1.483 118.468 119.914 0.063 0.000 2.324 58 V HA -0.222 3.897 4.120 -0.000 0.000 0.250 58 V C 2.510 178.640 176.094 0.061 0.000 1.060 58 V CA 3.707 66.030 62.300 0.039 0.000 1.042 58 V CB -1.684 30.154 31.823 0.025 0.000 0.650 58 V HN 0.761 nan 8.190 nan 0.000 0.450 59 S N 1.035 116.790 115.700 0.092 0.000 2.402 59 S HA -0.203 4.266 4.470 -0.000 0.000 0.233 59 S C 1.748 176.464 174.600 0.194 0.000 1.030 59 S CA 2.069 60.343 58.200 0.123 0.000 1.003 59 S CB -0.627 62.646 63.200 0.121 0.000 0.813 59 S HN 0.777 nan 8.310 nan 0.000 0.477 60 S N 0.801 116.639 115.700 0.230 0.000 2.631 60 S HA 0.284 4.754 4.470 -0.000 0.000 0.246 60 S C -0.001 174.791 174.600 0.319 0.000 1.068 60 S CA -0.577 57.857 58.200 0.391 0.000 0.995 60 S CB 0.083 63.574 63.200 0.485 0.000 0.944 60 S HN 0.461 nan 8.310 nan 0.000 0.529 61 N N 3.927 122.716 118.700 0.148 0.000 3.188 61 N HA 0.250 4.990 4.740 -0.000 0.000 0.279 61 N C 0.045 175.472 175.510 -0.139 0.000 1.213 61 N CA 0.001 53.065 53.050 0.024 0.000 1.138 61 N CB 0.276 38.773 38.487 0.017 0.000 1.417 61 N HN 0.602 nan 8.380 nan 0.000 0.526 62 R N -1.317 119.018 120.500 -0.275 0.000 2.962 62 R HA 0.500 4.840 4.340 -0.000 0.000 0.256 62 R C -1.146 174.808 176.300 -0.576 0.000 1.199 62 R CA -0.768 55.072 56.100 -0.434 0.000 1.012 62 R CB 0.554 30.629 30.300 -0.376 0.000 1.289 62 R HN -0.194 nan 8.270 nan 0.000 0.462 63 F N 1.687 121.422 119.950 -0.359 0.000 2.368 63 F HA 0.358 4.885 4.527 -0.000 0.000 0.362 63 F C -0.731 174.899 175.800 -0.284 0.000 1.137 63 F CA -0.532 57.307 58.000 -0.267 0.000 1.161 63 F CB 0.276 39.185 39.000 -0.152 0.000 1.265 63 F HN 0.256 nan 8.300 nan 0.000 0.530 64 Y N 1.213 121.605 120.300 0.154 0.000 2.326 64 Y HA 0.371 4.920 4.550 -0.000 0.000 0.337 64 Y C 0.628 176.542 175.900 0.023 0.000 1.023 64 Y CA -0.976 57.161 58.100 0.062 0.000 1.143 64 Y CB 1.118 39.581 38.460 0.005 0.000 1.183 64 Y HN 0.313 nan 8.280 nan 0.000 0.485 65 T N 5.419 120.068 114.554 0.158 0.000 2.756 65 T HA 0.469 4.819 4.350 -0.000 0.000 0.290 65 T C 0.110 174.815 174.700 0.009 0.000 0.985 65 T CA -0.732 61.389 62.100 0.035 0.000 0.955 65 T CB 0.192 69.060 68.868 0.000 0.000 0.930 65 T HN 0.359 nan 8.240 nan 0.000 0.451 66 L N 2.519 123.707 121.223 -0.058 0.000 2.436 66 L HA 0.279 4.619 4.340 -0.000 0.000 0.265 66 L C 1.043 177.900 176.870 -0.022 0.000 1.168 66 L CA -0.749 54.060 54.840 -0.052 0.000 0.815 66 L CB 0.357 42.326 42.059 -0.151 0.000 1.109 66 L HN 0.587 nan 8.230 nan 0.000 0.462 67 E N 1.317 121.536 120.200 0.032 0.000 2.493 67 E HA 0.030 4.380 4.350 -0.000 0.000 0.255 67 E C -0.235 176.393 176.600 0.045 0.000 0.999 67 E CA -0.246 56.180 56.400 0.044 0.000 0.934 67 E CB 0.435 30.177 29.700 0.069 0.000 0.940 67 E HN 0.497 nan 8.360 nan 0.000 0.473 68 S N 1.453 117.161 115.700 0.013 0.000 2.572 68 S HA 0.136 4.606 4.470 -0.000 0.000 0.267 68 S C 0.452 175.077 174.600 0.041 0.000 1.361 68 S CA -0.708 57.488 58.200 -0.007 0.000 1.009 68 S CB 0.755 63.943 63.200 -0.020 0.000 0.888 68 S HN 0.453 nan 8.310 nan 0.000 0.553 69 V N -1.330 118.589 119.914 0.008 0.000 3.182 69 V HA 0.884 5.004 4.120 -0.000 0.000 0.311 69 V C -0.201 175.954 176.094 0.102 0.000 1.221 69 V CA -0.808 61.542 62.300 0.083 0.000 1.060 69 V CB 1.800 33.628 31.823 0.008 0.000 1.164 69 V HN 0.654 nan 8.190 nan 0.000 0.466 70 S N 0.492 116.359 115.700 0.278 0.000 2.532 70 S HA 0.493 4.963 4.470 -0.000 0.000 0.299 70 S C -1.651 173.298 174.600 0.581 0.000 1.105 70 S CA -0.280 58.111 58.200 0.319 0.000 1.018 70 S CB 1.337 64.685 63.200 0.246 0.000 1.021 70 S HN 0.847 nan 8.310 nan 0.000 0.483 71 W N 5.190 126.664 121.300 0.290 0.000 2.332 71 W HA 0.477 5.137 4.660 -0.000 0.000 0.306 71 W C -0.436 176.242 176.519 0.265 0.000 1.149 71 W CA -1.226 56.356 57.345 0.394 0.000 1.271 71 W CB 0.009 29.622 29.460 0.254 0.000 1.243 71 W HN 0.536 nan 8.180 nan 0.000 0.459 72 K N 2.763 123.484 120.400 0.535 0.000 2.350 72 K HA 0.313 4.633 4.320 -0.000 0.000 0.241 72 K C 1.035 177.740 176.600 0.175 0.000 0.994 72 K CA -0.676 55.749 56.287 0.231 0.000 0.839 72 K CB 1.798 34.412 32.500 0.191 0.000 1.244 72 K HN 0.188 nan 8.250 nan 0.000 0.443 73 T N -0.459 114.134 114.554 0.066 0.000 3.025 73 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 73 T C 1.695 176.451 174.700 0.094 0.000 1.126 73 T CA 1.845 63.977 62.100 0.052 0.000 1.105 73 T CB -0.307 68.573 68.868 0.021 0.000 0.884 73 T HN 0.832 nan 8.240 nan 0.000 0.522 74 T N -1.095 113.520 114.554 0.101 0.000 3.040 74 T HA 0.154 4.504 4.350 -0.000 0.000 0.252 74 T C 1.112 175.856 174.700 0.072 0.000 1.064 74 T CA -0.202 61.944 62.100 0.076 0.000 1.110 74 T CB -0.261 68.640 68.868 0.055 0.000 0.921 74 T HN 0.130 nan 8.240 nan 0.000 0.480 75 S N 1.929 117.701 115.700 0.121 0.000 2.642 75 S HA 0.131 4.600 4.470 -0.000 0.000 0.308 75 S C 1.030 175.578 174.600 -0.085 0.000 1.255 75 S CA -0.176 58.023 58.200 -0.002 0.000 1.057 75 S CB 0.653 63.977 63.200 0.208 0.000 0.785 75 S HN 0.333 nan 8.310 nan 0.000 0.500 76 R N 1.285 121.632 120.500 -0.254 0.000 2.307 76 R HA 0.357 4.697 4.340 -0.000 0.000 0.200 76 R C 0.837 177.015 176.300 -0.203 0.000 0.893 76 R CA 0.878 56.895 56.100 -0.139 0.000 1.042 76 R CB 0.374 30.649 30.300 -0.042 0.000 1.059 76 R HN 0.897 nan 8.270 nan 0.000 0.530 77 G N -2.035 106.431 108.800 -0.557 0.000 2.361 77 G HA2 0.137 4.097 3.960 -0.000 0.000 0.305 77 G HA3 0.137 4.097 3.960 -0.000 0.000 0.305 77 G C -1.627 173.079 174.900 -0.325 0.000 1.367 77 G CA -0.888 44.015 45.100 -0.328 0.000 0.951 77 G HN 0.028 nan 8.290 nan 0.000 0.615 78 W N -0.495 120.975 121.300 0.284 0.000 3.062 78 W HA 0.758 5.418 4.660 -0.000 0.000 0.336 78 W C -0.657 175.977 176.519 0.190 0.000 1.224 78 W CA -1.080 56.256 57.345 -0.015 0.000 1.159 78 W CB 2.238 31.495 29.460 -0.337 0.000 1.454 78 W HN 0.967 nan 8.180 nan 0.000 0.569 79 W N 0.297 121.465 121.300 -0.220 0.000 3.137 79 W HA 0.646 5.306 4.660 -0.000 0.000 0.324 79 W C -1.952 174.385 176.519 -0.304 0.000 1.253 79 W CA -1.526 55.830 57.345 0.018 0.000 1.183 79 W CB 1.126 30.703 29.460 0.196 0.000 1.424 79 W HN 0.483 nan 8.180 nan 0.000 0.566 80 W N 0.949 122.614 121.300 0.607 0.000 3.018 80 W HA 0.448 5.107 4.660 -0.000 0.000 0.352 80 W C -0.821 175.960 176.519 0.437 0.000 1.230 80 W CA -1.039 56.538 57.345 0.387 0.000 1.162 80 W CB 2.254 31.801 29.460 0.144 0.000 1.483 80 W HN 0.003 nan 8.180 nan 0.000 0.584 81 K N 1.957 122.688 120.400 0.552 0.000 2.482 81 K HA 0.477 4.796 4.320 -0.000 0.000 0.251 81 K C -1.013 175.708 176.600 0.201 0.000 0.936 81 K CA -1.008 55.495 56.287 0.361 0.000 0.791 81 K CB 2.418 35.117 32.500 0.331 0.000 1.213 81 K HN 0.140 nan 8.250 nan 0.000 0.428 82 L N 4.395 125.694 121.223 0.126 0.000 2.309 82 L HA 0.374 4.714 4.340 -0.000 0.000 0.282 82 L C -1.179 175.761 176.870 0.117 0.000 1.036 82 L CA -2.027 52.791 54.840 -0.036 0.000 0.806 82 L CB 1.212 43.093 42.059 -0.296 0.000 1.220 82 L HN 0.339 nan 8.230 nan 0.000 0.429 83 P HA -0.077 nan 4.420 nan 0.000 0.240 83 P C 0.851 178.238 177.300 0.146 0.000 1.190 83 P CA 0.329 63.535 63.100 0.178 0.000 0.781 83 P CB 0.685 32.662 31.700 0.462 0.000 0.931 84 D N 1.800 122.291 120.400 0.151 0.000 2.355 84 D HA -0.262 4.377 4.640 -0.000 0.000 0.192 84 D C 1.241 177.632 176.300 0.152 0.000 1.014 84 D CA 2.543 56.639 54.000 0.160 0.000 0.862 84 D CB -1.003 39.901 40.800 0.172 0.000 0.986 84 D HN 0.266 nan 8.370 nan 0.000 0.456 85 C N -0.307 119.080 119.300 0.145 0.000 2.484 85 C HA 0.212 4.672 4.460 -0.000 0.000 0.332 85 C C 1.621 176.630 174.990 0.030 0.000 1.473 85 C CA -0.251 58.847 59.018 0.134 0.000 1.518 85 C CB -2.077 25.781 27.740 0.197 0.000 1.527 85 C HN 0.445 nan 8.230 nan 0.000 0.610 86 L N -0.735 120.511 121.223 0.037 0.000 3.679 86 L HA 0.107 4.447 4.340 -0.000 0.000 0.342 86 L C 2.360 179.305 176.870 0.126 0.000 1.170 86 L CA 0.176 54.997 54.840 -0.030 0.000 1.221 86 L CB -0.346 41.572 42.059 -0.236 0.000 1.654 86 L HN 0.277 nan 8.230 nan 0.000 0.628 87 K N -0.187 120.334 120.400 0.203 0.000 2.366 87 K HA -0.235 4.085 4.320 -0.000 0.000 0.202 87 K C 0.806 177.585 176.600 0.298 0.000 1.045 87 K CA 1.886 58.324 56.287 0.251 0.000 0.934 87 K CB -0.050 32.632 32.500 0.304 0.000 0.746 87 K HN 0.252 nan 8.250 nan 0.000 0.470 88 D N -0.160 120.344 120.400 0.174 0.000 2.433 88 D HA 0.094 4.733 4.640 -0.000 0.000 0.211 88 D C -0.304 176.002 176.300 0.011 0.000 1.114 88 D CA -0.105 53.965 54.000 0.117 0.000 0.837 88 D CB 0.413 41.271 40.800 0.098 0.000 0.984 88 D HN 0.116 nan 8.370 nan 0.000 0.505 89 M N 1.090 120.630 119.600 -0.101 0.000 2.220 89 M HA 0.201 4.681 4.480 -0.000 0.000 0.343 89 M C 1.522 177.549 176.300 -0.455 0.000 1.470 89 M CA 0.023 55.055 55.300 -0.447 0.000 1.161 89 M CB -0.159 31.885 32.600 -0.926 0.000 1.737 89 M HN 0.039 nan 8.290 nan 0.000 0.464 90 G N 4.202 112.897 108.800 -0.175 0.000 2.627 90 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.400 90 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.400 90 G C 0.889 175.869 174.900 0.133 0.000 1.334 90 G CA 1.032 46.176 45.100 0.074 0.000 0.960 90 G HN 0.648 nan 8.290 nan 0.000 0.533 91 M N -0.615 119.133 119.600 0.247 0.000 2.229 91 M HA 0.153 4.633 4.480 -0.000 0.000 0.264 91 M C 2.132 178.569 176.300 0.228 0.000 1.063 91 M CA 2.259 57.690 55.300 0.218 0.000 1.114 91 M CB -0.740 31.996 32.600 0.227 0.000 1.387 91 M HN 0.551 nan 8.290 nan 0.000 0.420 92 F N 0.072 120.138 119.950 0.194 0.000 2.065 92 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 92 F C 2.002 177.846 175.800 0.073 0.000 1.112 92 F CA 2.220 60.335 58.000 0.192 0.000 1.212 92 F CB -1.129 38.014 39.000 0.239 0.000 0.975 92 F HN 0.205 nan 8.300 nan 0.000 0.476 93 G N -0.081 108.815 108.800 0.159 0.000 2.491 93 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 93 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 93 G C 1.468 176.380 174.900 0.020 0.000 1.180 93 G CA 0.942 46.084 45.100 0.070 0.000 0.774 93 G HN 0.383 nan 8.290 nan 0.000 0.562 94 Q N 0.753 120.608 119.800 0.092 0.000 2.062 94 Q HA -0.147 4.193 4.340 -0.000 0.000 0.209 94 Q C 2.525 178.569 176.000 0.072 0.000 0.996 94 Q CA 1.478 57.378 55.803 0.163 0.000 0.859 94 Q CB -0.778 28.036 28.738 0.127 0.000 0.920 94 Q HN 0.494 nan 8.270 nan 0.000 0.415 95 N N 0.404 119.004 118.700 -0.167 0.000 2.069 95 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 95 N C 1.839 176.908 175.510 -0.735 0.000 1.031 95 N CA 1.348 54.138 53.050 -0.433 0.000 0.852 95 N CB -0.362 37.772 38.487 -0.588 0.000 1.018 95 N HN 0.315 nan 8.380 nan 0.000 0.423 96 M N -0.042 119.050 119.600 -0.847 0.000 2.082 96 M HA -0.252 4.228 4.480 -0.000 0.000 0.258 96 M C 1.530 177.602 176.300 -0.380 0.000 1.069 96 M CA 1.772 56.655 55.300 -0.694 0.000 1.102 96 M CB -0.195 31.988 32.600 -0.695 0.000 1.336 96 M HN 0.058 nan 8.290 nan 0.000 0.404 97 Y N -1.162 119.046 120.300 -0.154 0.000 2.395 97 Y HA -0.098 4.452 4.550 -0.000 0.000 0.293 97 Y C 1.719 177.511 175.900 -0.179 0.000 1.123 97 Y CA 1.159 59.187 58.100 -0.122 0.000 1.227 97 Y CB -0.540 37.834 38.460 -0.142 0.000 1.012 97 Y HN 0.297 nan 8.280 nan 0.000 0.552 98 Y N -1.291 118.935 120.300 -0.123 0.000 2.561 98 Y HA -0.033 4.517 4.550 -0.000 0.000 0.291 98 Y C 0.205 175.883 175.900 -0.369 0.000 1.141 98 Y CA 0.572 58.515 58.100 -0.262 0.000 1.303 98 Y CB -0.179 38.044 38.460 -0.396 0.000 1.015 98 Y HN 0.075 nan 8.280 nan 0.000 0.547 99 H N -2.544 116.570 119.070 0.073 0.000 2.495 99 H HA 0.108 4.664 4.556 -0.000 0.000 0.348 99 H C 0.438 175.877 175.328 0.186 0.000 1.113 99 H CA -0.654 55.462 56.048 0.113 0.000 1.195 99 H CB 0.986 30.797 29.762 0.082 0.000 1.521 99 H HN 0.139 nan 8.280 nan 0.000 0.509 100 Y N 2.739 123.166 120.300 0.212 0.000 2.145 100 Y HA -0.014 4.535 4.550 -0.000 0.000 0.286 100 Y C -0.310 175.693 175.900 0.172 0.000 1.145 100 Y CA 0.676 58.868 58.100 0.154 0.000 1.148 100 Y CB 0.364 38.900 38.460 0.126 0.000 0.981 100 Y HN 0.333 nan 8.280 nan 0.000 0.507 101 L N 1.151 122.376 121.223 0.003 0.000 2.307 101 L HA 0.608 4.948 4.340 -0.000 0.000 0.284 101 L C -0.032 176.908 176.870 0.117 0.000 1.023 101 L CA -0.590 54.174 54.840 -0.126 0.000 0.810 101 L CB 1.861 43.727 42.059 -0.322 0.000 1.231 101 L HN 0.174 nan 8.230 nan 0.000 0.423 102 G N 2.025 110.901 108.800 0.126 0.000 2.682 102 G HA2 0.702 4.662 3.960 -0.000 0.000 0.300 102 G HA3 0.702 4.662 3.960 -0.000 0.000 0.300 102 G C -1.833 173.037 174.900 -0.050 0.000 1.391 102 G CA -0.579 44.631 45.100 0.184 0.000 0.990 102 G HN 0.511 nan 8.290 nan 0.000 0.501 103 R N 0.185 120.484 120.500 -0.335 0.000 2.628 103 R HA 0.752 5.092 4.340 -0.000 0.000 0.288 103 R C -1.169 174.954 176.300 -0.295 0.000 0.980 103 R CA -0.505 55.339 56.100 -0.426 0.000 0.891 103 R CB 2.135 32.012 30.300 -0.704 0.000 1.188 103 R HN 0.738 nan 8.270 nan 0.000 0.450 104 S N 1.515 117.223 115.700 0.013 0.000 2.578 104 S HA 0.662 5.132 4.470 -0.000 0.000 0.272 104 S C -1.476 172.931 174.600 -0.322 0.000 1.145 104 S CA -0.256 57.846 58.200 -0.164 0.000 0.835 104 S CB 1.530 64.675 63.200 -0.091 0.000 1.104 104 S HN 0.832 nan 8.310 nan 0.000 0.458 105 G N 0.977 109.397 108.800 -0.634 0.000 2.630 105 G HA2 0.814 4.774 3.960 -0.000 0.000 0.296 105 G HA3 0.814 4.774 3.960 -0.000 0.000 0.296 105 G C -2.106 172.180 174.900 -1.023 0.000 1.285 105 G CA -0.583 44.124 45.100 -0.656 0.000 0.958 105 G HN 0.616 nan 8.290 nan 0.000 0.479 106 Y N -1.639 118.539 120.300 -0.205 0.000 2.644 106 Y HA 0.636 5.186 4.550 -0.000 0.000 0.338 106 Y C 0.021 175.742 175.900 -0.298 0.000 1.119 106 Y CA -1.031 56.928 58.100 -0.234 0.000 1.060 106 Y CB 2.100 40.432 38.460 -0.213 0.000 1.294 106 Y HN 0.420 nan 8.280 nan 0.000 0.472 107 T N 3.784 118.295 114.554 -0.072 0.000 2.809 107 T HA 0.500 4.850 4.350 -0.000 0.000 0.296 107 T C -0.771 173.942 174.700 0.021 0.000 1.015 107 T CA -0.505 61.537 62.100 -0.097 0.000 0.954 107 T CB 0.038 68.852 68.868 -0.090 0.000 0.950 107 T HN 0.252 nan 8.240 nan 0.000 0.450 108 I N 3.705 124.237 120.570 -0.062 0.000 2.331 108 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 108 I C 0.120 176.236 176.117 -0.002 0.000 0.998 108 I CA -0.651 60.608 61.300 -0.068 0.000 1.267 108 I CB 0.648 38.540 38.000 -0.181 0.000 1.386 108 I HN 0.670 nan 8.210 nan 0.000 0.476 109 H N 5.513 124.502 119.070 -0.135 0.000 2.887 109 H HA 0.520 5.076 4.556 -0.000 0.000 0.300 109 H C -1.366 173.824 175.328 -0.230 0.000 1.038 109 H CA -0.420 55.517 56.048 -0.185 0.000 1.352 109 H CB 1.147 30.764 29.762 -0.243 0.000 1.473 109 H HN 0.302 nan 8.280 nan 0.000 0.503 110 V N 6.081 125.696 119.914 -0.499 0.000 2.406 110 V HA 0.239 4.358 4.120 -0.000 0.000 0.272 110 V C -0.075 175.677 176.094 -0.570 0.000 1.043 110 V CA -0.362 61.651 62.300 -0.479 0.000 0.915 110 V CB 1.077 32.686 31.823 -0.356 0.000 0.988 110 V HN 0.770 nan 8.190 nan 0.000 0.466 111 Q N 3.037 122.548 119.800 -0.482 0.000 2.266 111 Q HA 0.720 5.060 4.340 -0.000 0.000 0.261 111 Q C -0.531 175.326 176.000 -0.238 0.000 0.985 111 Q CA -0.436 55.144 55.803 -0.372 0.000 0.873 111 Q CB 2.241 30.794 28.738 -0.307 0.000 1.306 111 Q HN 0.754 nan 8.270 nan 0.000 0.447 112 C N 3.516 122.717 119.300 -0.165 0.000 3.033 112 C HA 0.223 4.683 4.460 -0.000 0.000 0.385 112 C C -1.557 173.405 174.990 -0.047 0.000 0.945 112 C CA -0.844 58.124 59.018 -0.082 0.000 1.252 112 C CB -0.586 27.118 27.740 -0.060 0.000 1.553 112 C HN 0.990 nan 8.230 nan 0.000 0.563 113 N N 3.254 121.913 118.700 -0.068 0.000 2.508 113 N HA 0.776 5.515 4.740 -0.000 0.000 0.285 113 N C 0.112 175.534 175.510 -0.146 0.000 1.144 113 N CA 0.274 53.268 53.050 -0.092 0.000 0.978 113 N CB 2.181 40.612 38.487 -0.093 0.000 1.180 113 N HN 0.783 nan 8.380 nan 0.000 0.484 114 A N 1.024 123.701 122.820 -0.237 0.000 3.102 114 A HA 0.726 5.046 4.320 -0.000 0.000 0.183 114 A C -0.523 176.746 177.584 -0.525 0.000 0.985 114 A CA 0.282 51.998 52.037 -0.534 0.000 1.237 114 A CB -0.038 18.582 19.000 -0.632 0.000 1.856 114 A HN 1.051 nan 8.150 nan 0.000 0.670 115 S N -1.420 113.935 115.700 -0.575 0.000 2.565 115 S HA 0.403 4.873 4.470 -0.000 0.000 0.269 115 S C -0.396 174.120 174.600 -0.139 0.000 1.153 115 S CA -0.108 57.949 58.200 -0.240 0.000 0.835 115 S CB 1.159 64.304 63.200 -0.091 0.000 1.122 115 S HN 0.502 nan 8.310 nan 0.000 0.462 116 K N 0.137 120.414 120.400 -0.205 0.000 2.589 116 K HA -0.008 4.312 4.320 -0.000 0.000 0.195 116 K C -0.142 176.183 176.600 -0.458 0.000 1.042 116 K CA 1.383 57.458 56.287 -0.353 0.000 0.940 116 K CB -0.553 31.655 32.500 -0.485 0.000 0.776 116 K HN 0.584 nan 8.250 nan 0.000 0.487 117 F N -0.796 119.187 119.950 0.056 0.000 2.653 117 F HA 0.183 4.710 4.527 -0.000 0.000 0.304 117 F C 0.459 176.262 175.800 0.005 0.000 1.092 117 F CA -0.450 57.593 58.000 0.071 0.000 1.279 117 F CB 0.064 39.147 39.000 0.138 0.000 1.044 117 F HN -0.067 nan 8.300 nan 0.000 0.564 118 H N -0.435 118.569 119.070 -0.109 0.000 2.570 118 H HA 0.640 5.195 4.556 -0.000 0.000 0.342 118 H C -0.189 175.095 175.328 -0.073 0.000 1.245 118 H CA -0.536 55.412 56.048 -0.167 0.000 1.318 118 H CB 0.814 30.408 29.762 -0.280 0.000 1.694 118 H HN 0.050 nan 8.280 nan 0.000 0.592 119 Q N -0.417 119.411 119.800 0.046 0.000 2.456 119 Q HA 0.646 4.986 4.340 -0.000 0.000 0.283 119 Q C -0.939 175.066 176.000 0.008 0.000 1.084 119 Q CA -0.998 54.828 55.803 0.038 0.000 0.801 119 Q CB 3.462 32.221 28.738 0.035 0.000 1.434 119 Q HN 0.949 nan 8.270 nan 0.000 0.419 120 G N -0.317 108.548 108.800 0.107 0.000 2.312 120 G HA2 0.439 4.399 3.960 -0.000 0.000 0.347 120 G HA3 0.439 4.399 3.960 -0.000 0.000 0.347 120 G C -1.975 173.182 174.900 0.429 0.000 1.564 120 G CA -0.233 45.029 45.100 0.270 0.000 0.981 120 G HN 0.703 nan 8.290 nan 0.000 0.678 121 A N 0.841 123.982 122.820 0.536 0.000 2.466 121 A HA 0.729 5.049 4.320 -0.000 0.000 0.284 121 A C -0.736 176.957 177.584 0.181 0.000 1.049 121 A CA -0.468 51.748 52.037 0.299 0.000 0.760 121 A CB 0.890 20.017 19.000 0.210 0.000 1.274 121 A HN 1.171 nan 8.150 nan 0.000 0.412 122 L N 2.268 123.490 121.223 -0.002 0.000 2.289 122 L HA 0.621 4.961 4.340 -0.000 0.000 0.285 122 L C 0.932 177.762 176.870 -0.067 0.000 1.049 122 L CA -0.534 54.217 54.840 -0.147 0.000 0.804 122 L CB 1.971 43.811 42.059 -0.365 0.000 1.195 122 L HN 0.825 nan 8.230 nan 0.000 0.428 123 G N 3.280 112.081 108.800 0.002 0.000 2.475 123 G HA2 0.458 4.418 3.960 -0.000 0.000 0.322 123 G HA3 0.458 4.418 3.960 -0.000 0.000 0.322 123 G C -0.414 174.334 174.900 -0.253 0.000 1.044 123 G CA -0.286 44.748 45.100 -0.111 0.000 1.047 123 G HN 0.328 nan 8.290 nan 0.000 0.436 124 V N 3.522 123.175 119.914 -0.435 0.000 2.353 124 V HA 0.397 4.517 4.120 -0.000 0.000 0.264 124 V C -0.432 175.373 176.094 -0.482 0.000 1.049 124 V CA -0.424 61.700 62.300 -0.293 0.000 0.896 124 V CB -0.403 31.279 31.823 -0.235 0.000 1.025 124 V HN 0.506 nan 8.190 nan 0.000 0.475 125 F N 4.482 124.351 119.950 -0.135 0.000 2.480 125 F HA 0.654 5.181 4.527 -0.000 0.000 0.329 125 F C -0.082 175.626 175.800 -0.153 0.000 1.091 125 F CA -0.843 57.066 58.000 -0.152 0.000 0.972 125 F CB 1.884 40.712 39.000 -0.286 0.000 1.150 125 F HN 0.229 nan 8.300 nan 0.000 0.467 126 L N 4.239 125.487 121.223 0.043 0.000 2.337 126 L HA 0.489 4.829 4.340 -0.000 0.000 0.269 126 L C -0.864 176.142 176.870 0.227 0.000 1.018 126 L CA -0.011 54.844 54.840 0.025 0.000 0.876 126 L CB 0.549 42.473 42.059 -0.225 0.000 1.236 126 L HN 0.498 nan 8.230 nan 0.000 0.436 127 I N 6.264 126.833 120.570 -0.002 0.000 2.331 127 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 127 I C -2.034 174.076 176.117 -0.012 0.000 0.998 127 I CA -1.865 59.267 61.300 -0.281 0.000 1.267 127 I CB 1.465 38.828 38.000 -1.062 0.000 1.386 127 I HN 0.345 nan 8.210 nan 0.000 0.476 128 P HA 0.118 nan 4.420 nan 0.000 0.285 128 P C -0.490 176.699 177.300 -0.186 0.000 1.259 128 P CA -0.107 62.673 63.100 -0.534 0.000 0.794 128 P CB 1.122 32.393 31.700 -0.715 0.000 0.940 129 E N 1.141 121.251 120.200 -0.151 0.000 2.291 129 E HA -0.229 4.121 4.350 -0.000 0.000 0.181 129 E C -1.280 175.364 176.600 0.073 0.000 1.480 129 E CA 0.383 56.789 56.400 0.010 0.000 0.674 129 E CB -2.198 27.506 29.700 0.006 0.000 1.108 129 E HN 0.494 nan 8.360 nan 0.000 0.357 130 F N 1.908 121.774 119.950 -0.139 0.000 2.567 130 F HA 0.307 4.834 4.527 -0.000 0.000 0.352 130 F C -0.086 175.533 175.800 -0.302 0.000 1.229 130 F CA -1.045 56.822 58.000 -0.221 0.000 1.228 130 F CB 0.341 39.203 39.000 -0.231 0.000 1.568 130 F HN -0.106 nan 8.300 nan 0.000 0.634 131 V N 6.752 126.544 119.914 -0.202 0.000 2.432 131 V HA 0.240 4.360 4.120 -0.000 0.000 0.275 131 V C 0.330 176.105 176.094 -0.531 0.000 1.043 131 V CA -0.301 61.786 62.300 -0.355 0.000 0.925 131 V CB 1.432 33.170 31.823 -0.141 0.000 0.985 131 V HN 0.674 nan 8.190 nan 0.000 0.466 132 M N 3.339 122.465 119.600 -0.790 0.000 2.644 132 M HA 0.687 5.167 4.480 -0.000 0.000 0.316 132 M C 0.217 176.404 176.300 -0.187 0.000 1.200 132 M CA -0.557 54.327 55.300 -0.693 0.000 0.944 132 M CB 1.989 33.826 32.600 -1.272 0.000 1.691 132 M HN 0.674 nan 8.290 nan 0.000 0.471 133 A N 1.025 123.759 122.820 -0.144 0.000 2.371 133 A HA 0.424 4.744 4.320 -0.000 0.000 0.257 133 A C 0.018 177.640 177.584 0.064 0.000 1.089 133 A CA -0.711 51.301 52.037 -0.041 0.000 0.794 133 A CB -0.026 18.900 19.000 -0.122 0.000 1.029 133 A HN 1.060 nan 8.150 nan 0.000 0.488 134 C N 1.119 120.466 119.300 0.078 0.000 2.520 134 C HA 0.565 5.025 4.460 -0.000 0.000 0.376 134 C C 0.653 175.734 174.990 0.150 0.000 1.268 134 C CA -0.816 58.253 59.018 0.085 0.000 2.414 134 C CB -0.215 27.576 27.740 0.084 0.000 2.521 134 C HN 0.855 nan 8.230 nan 0.000 0.618 135 N N 1.112 119.900 118.700 0.146 0.000 3.229 135 N HA 0.394 5.134 4.740 -0.000 0.000 0.275 135 N C -0.601 174.993 175.510 0.140 0.000 1.225 135 N CA 0.423 53.594 53.050 0.200 0.000 1.119 135 N CB -0.047 38.524 38.487 0.141 0.000 1.392 135 N HN 1.059 nan 8.380 nan 0.000 0.520 136 T N 0.043 114.687 114.554 0.149 0.000 4.349 136 T HA 0.051 4.401 4.350 -0.000 0.000 0.404 136 T C -0.395 174.350 174.700 0.075 0.000 0.993 136 T CA -0.540 61.611 62.100 0.086 0.000 1.025 136 T CB -0.022 68.918 68.868 0.121 0.000 1.219 136 T HN 0.353 nan 8.240 nan 0.000 0.451 137 E N 2.240 122.462 120.200 0.037 0.000 2.403 137 E HA 0.070 4.419 4.350 -0.000 0.000 0.187 137 E C 1.546 178.145 176.600 -0.002 0.000 1.073 137 E CA 0.428 56.852 56.400 0.040 0.000 0.888 137 E CB 0.262 29.985 29.700 0.037 0.000 1.035 137 E HN 0.688 nan 8.360 nan 0.000 0.471 138 S N -0.293 115.389 115.700 -0.030 0.000 2.503 138 S HA 0.126 4.596 4.470 -0.000 0.000 0.215 138 S C 0.683 175.214 174.600 -0.114 0.000 1.003 138 S CA -0.072 58.086 58.200 -0.070 0.000 0.910 138 S CB 0.420 63.568 63.200 -0.088 0.000 0.790 138 S HN -0.036 nan 8.310 nan 0.000 0.514 139 K N 0.567 120.897 120.400 -0.116 0.000 2.469 139 K HA 0.551 4.870 4.320 -0.000 0.000 0.268 139 K C -1.330 175.256 176.600 -0.024 0.000 1.027 139 K CA -0.689 55.507 56.287 -0.152 0.000 0.893 139 K CB 1.940 34.173 32.500 -0.445 0.000 1.460 139 K HN 0.241 nan 8.250 nan 0.000 0.449 140 T N -2.146 112.411 114.554 0.004 0.000 2.887 140 T HA 0.333 4.683 4.350 -0.000 0.000 0.288 140 T C -0.147 174.606 174.700 0.088 0.000 1.021 140 T CA -0.809 61.319 62.100 0.047 0.000 1.000 140 T CB 1.414 70.296 68.868 0.023 0.000 1.034 140 T HN 0.528 nan 8.240 nan 0.000 0.467 141 S N 0.139 115.887 115.700 0.080 0.000 3.549 141 S HA -0.202 4.268 4.470 -0.000 0.000 0.366 141 S C -0.446 174.224 174.600 0.118 0.000 1.012 141 S CA 0.325 58.568 58.200 0.071 0.000 1.141 141 S CB -1.996 61.233 63.200 0.047 0.000 0.910 141 S HN 0.791 nan 8.310 nan 0.000 0.471 142 Y N 1.479 121.760 120.300 -0.032 0.000 2.751 142 Y HA 0.532 5.082 4.550 -0.000 0.000 0.333 142 Y C -0.215 175.631 175.900 -0.091 0.000 1.122 142 Y CA -0.835 57.237 58.100 -0.045 0.000 1.367 142 Y CB 0.453 38.896 38.460 -0.028 0.000 1.242 142 Y HN 0.145 nan 8.280 nan 0.000 0.505 143 V N 4.270 124.000 119.914 -0.306 0.000 2.686 143 V HA 0.364 4.484 4.120 -0.000 0.000 0.306 143 V C -0.405 175.467 176.094 -0.370 0.000 1.065 143 V CA -1.002 61.044 62.300 -0.424 0.000 0.894 143 V CB 2.113 33.612 31.823 -0.540 0.000 1.004 143 V HN 0.664 nan 8.190 nan 0.000 0.424 144 S N 3.355 118.842 115.700 -0.354 0.000 2.601 144 S HA 0.314 4.784 4.470 -0.000 0.000 0.271 144 S C 0.790 175.335 174.600 -0.092 0.000 1.305 144 S CA -0.115 57.967 58.200 -0.197 0.000 1.022 144 S CB 0.835 63.938 63.200 -0.163 0.000 0.940 144 S HN 0.761 nan 8.310 nan 0.000 0.525 145 Y N 2.751 122.986 120.300 -0.108 0.000 2.128 145 Y HA -0.153 4.397 4.550 -0.000 0.000 0.284 145 Y C 1.901 177.786 175.900 -0.025 0.000 1.154 145 Y CA 1.821 59.894 58.100 -0.044 0.000 1.149 145 Y CB -0.368 38.089 38.460 -0.006 0.000 0.976 145 Y HN 0.676 nan 8.280 nan 0.000 0.505 146 I N 0.778 121.507 120.570 0.266 0.000 2.145 146 I HA -0.399 3.770 4.170 -0.000 0.000 0.244 146 I C 1.905 178.051 176.117 0.049 0.000 1.075 146 I CA 1.858 63.264 61.300 0.176 0.000 1.332 146 I CB -1.303 36.758 38.000 0.101 0.000 1.033 146 I HN 0.420 nan 8.210 nan 0.000 0.410 147 N N 0.864 119.539 118.700 -0.040 0.000 2.270 147 N HA -0.037 4.703 4.740 -0.000 0.000 0.181 147 N C 1.913 177.375 175.510 -0.080 0.000 1.016 147 N CA 1.356 54.355 53.050 -0.084 0.000 0.870 147 N CB -0.065 38.317 38.487 -0.176 0.000 0.979 147 N HN 0.356 nan 8.380 nan 0.000 0.431 148 A N 1.046 123.751 122.820 -0.192 0.000 1.969 148 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 148 A C 0.803 178.485 177.584 0.162 0.000 1.169 148 A CA 0.913 52.890 52.037 -0.099 0.000 0.635 148 A CB -0.061 18.814 19.000 -0.207 0.000 0.810 148 A HN 0.195 nan 8.150 nan 0.000 0.445 149 N N 0.261 118.962 118.700 0.001 0.000 3.112 149 N HA 0.182 4.922 4.740 -0.000 0.000 0.270 149 N C -2.228 173.342 175.510 0.100 0.000 1.385 149 N CA -1.199 51.874 53.050 0.039 0.000 0.986 149 N CB 1.025 39.414 38.487 -0.163 0.000 1.261 149 N HN 0.327 nan 8.380 nan 0.000 0.495 150 P HA -0.048 nan 4.420 nan 0.000 0.217 150 P C 0.952 178.291 177.300 0.066 0.000 1.150 150 P CA 1.228 64.348 63.100 0.034 0.000 0.832 150 P CB 0.764 32.389 31.700 -0.125 0.000 0.787 151 G N 0.435 109.305 108.800 0.116 0.000 2.484 151 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.225 151 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.225 151 G C 0.790 175.799 174.900 0.182 0.000 1.250 151 G CA 0.262 45.451 45.100 0.148 0.000 0.926 151 G HN 0.278 nan 8.290 nan 0.000 0.581 152 E N -0.109 120.183 120.200 0.153 0.000 2.208 152 E HA -0.270 4.080 4.350 -0.000 0.000 0.202 152 E C 2.569 179.321 176.600 0.254 0.000 1.014 152 E CA 1.937 58.439 56.400 0.171 0.000 0.819 152 E CB -0.067 29.695 29.700 0.103 0.000 0.735 152 E HN 0.387 nan 8.360 nan 0.000 0.469 153 R N -0.158 120.425 120.500 0.139 0.000 2.073 153 R HA 0.053 4.393 4.340 -0.000 0.000 0.229 153 R C 1.436 177.645 176.300 -0.152 0.000 1.120 153 R CA 0.950 57.078 56.100 0.047 0.000 0.967 153 R CB -1.244 29.041 30.300 -0.025 0.000 0.862 153 R HN 0.307 nan 8.270 nan 0.000 0.436 154 G N -0.635 108.002 108.800 -0.273 0.000 2.894 154 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.247 154 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.247 154 G C 0.236 174.420 174.900 -1.193 0.000 1.442 154 G CA -0.178 44.415 45.100 -0.844 0.000 0.897 154 G HN 0.597 nan 8.290 nan 0.000 0.550 155 G N -1.384 106.077 108.800 -2.233 0.000 2.606 155 G HA2 0.697 4.657 3.960 -0.000 0.000 0.262 155 G HA3 0.697 4.657 3.960 -0.000 0.000 0.262 155 G C -0.404 173.721 174.900 -1.292 0.000 1.394 155 G CA 0.159 44.097 45.100 -1.937 0.000 1.044 155 G HN 0.845 nan 8.290 nan 0.000 0.553 156 E N -1.486 118.279 120.200 -0.726 0.000 2.390 156 E HA 0.388 4.738 4.350 -0.000 0.000 0.277 156 E C -1.587 174.905 176.600 -0.180 0.000 0.939 156 E CA -0.536 55.631 56.400 -0.388 0.000 0.769 156 E CB 2.466 31.962 29.700 -0.341 0.000 1.251 156 E HN 0.238 nan 8.360 nan 0.000 0.450 157 F N 0.588 120.491 119.950 -0.077 0.000 2.377 157 F HA 0.420 4.947 4.527 -0.000 0.000 0.328 157 F C 0.998 176.768 175.800 -0.050 0.000 1.094 157 F CA -0.052 57.955 58.000 0.012 0.000 1.093 157 F CB 1.840 40.848 39.000 0.013 0.000 1.214 157 F HN 0.266 nan 8.300 nan 0.000 0.518 158 T N -0.028 114.640 114.554 0.190 0.000 2.858 158 T HA 0.319 4.669 4.350 -0.000 0.000 0.285 158 T C -0.105 174.694 174.700 0.166 0.000 1.052 158 T CA -0.785 61.387 62.100 0.120 0.000 1.009 158 T CB 1.141 70.064 68.868 0.092 0.000 1.241 158 T HN 0.688 nan 8.240 nan 0.000 0.542 159 N N 0.684 119.464 118.700 0.134 0.000 2.291 159 N HA 0.184 4.924 4.740 -0.000 0.000 0.244 159 N C -0.388 175.216 175.510 0.156 0.000 1.216 159 N CA -0.334 52.810 53.050 0.156 0.000 0.879 159 N CB 0.386 38.926 38.487 0.088 0.000 1.167 159 N HN 0.758 nan 8.380 nan 0.000 0.515 160 T N -3.351 111.305 114.554 0.171 0.000 2.900 160 T HA 0.397 4.747 4.350 -0.000 0.000 0.303 160 T C -1.605 173.247 174.700 0.253 0.000 1.142 160 T CA -0.781 61.423 62.100 0.174 0.000 1.007 160 T CB 2.080 71.010 68.868 0.104 0.000 1.156 160 T HN 0.172 nan 8.240 nan 0.000 0.490 161 Y N 2.514 122.866 120.300 0.087 0.000 2.447 161 Y HA 0.494 5.044 4.550 -0.000 0.000 0.325 161 Y C -0.800 175.128 175.900 0.048 0.000 0.976 161 Y CA -0.934 57.207 58.100 0.069 0.000 1.280 161 Y CB 0.881 39.389 38.460 0.079 0.000 1.104 161 Y HN 0.711 nan 8.280 nan 0.000 0.486 162 N N 8.742 127.339 118.700 -0.170 0.000 2.804 162 N HA 0.206 4.946 4.740 -0.000 0.000 0.251 162 N C -3.065 172.284 175.510 -0.267 0.000 1.250 162 N CA -1.232 51.667 53.050 -0.252 0.000 0.820 162 N CB 1.326 39.760 38.487 -0.089 0.000 1.156 162 N HN 0.498 nan 8.380 nan 0.000 0.512 163 P HA 0.072 nan 4.420 nan 0.000 0.268 163 P C -0.291 176.939 177.300 -0.117 0.000 1.205 163 P CA -0.048 62.908 63.100 -0.240 0.000 0.771 163 P CB 0.928 32.448 31.700 -0.299 0.000 0.858 164 S N 2.662 118.337 115.700 -0.041 0.000 2.665 164 S HA 0.126 4.596 4.470 -0.000 0.000 0.230 164 S C 1.049 175.644 174.600 -0.007 0.000 1.326 164 S CA -0.472 57.715 58.200 -0.021 0.000 1.055 164 S CB -0.543 62.657 63.200 0.001 0.000 1.178 164 S HN 0.384 nan 8.310 nan 0.000 0.489 165 N N 1.582 120.266 118.700 -0.027 0.000 2.289 165 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 165 N C 1.542 177.037 175.510 -0.025 0.000 1.016 165 N CA 1.267 54.301 53.050 -0.028 0.000 0.872 165 N CB -0.120 38.345 38.487 -0.037 0.000 0.973 165 N HN 0.430 nan 8.380 nan 0.000 0.433 166 T N -0.176 114.367 114.554 -0.018 0.000 2.837 166 T HA -0.061 4.289 4.350 -0.000 0.000 0.242 166 T C 0.390 175.091 174.700 0.001 0.000 1.044 166 T CA 0.273 62.365 62.100 -0.013 0.000 1.202 166 T CB -0.607 68.253 68.868 -0.013 0.000 0.905 166 T HN 0.106 nan 8.240 nan 0.000 0.413 167 D N 2.132 122.536 120.400 0.006 0.000 2.419 167 D HA 0.159 4.799 4.640 -0.000 0.000 0.281 167 D C 0.860 177.186 176.300 0.043 0.000 1.398 167 D CA -0.126 53.885 54.000 0.017 0.000 1.047 167 D CB 0.115 40.921 40.800 0.010 0.000 1.115 167 D HN 0.353 nan 8.370 nan 0.000 0.540 168 A N 3.003 125.859 122.820 0.061 0.000 2.264 168 A HA -0.047 4.273 4.320 -0.000 0.000 0.207 168 A C 1.804 179.464 177.584 0.126 0.000 1.196 168 A CA 0.939 53.058 52.037 0.137 0.000 0.778 168 A CB -0.250 18.836 19.000 0.142 0.000 0.779 168 A HN 0.494 nan 8.150 nan 0.000 0.483 169 S N -1.874 113.860 115.700 0.056 0.000 2.539 169 S HA 0.165 4.635 4.470 -0.000 0.000 0.221 169 S C 0.866 175.466 174.600 0.001 0.000 0.987 169 S CA 0.095 58.304 58.200 0.015 0.000 0.929 169 S CB 0.192 63.395 63.200 0.005 0.000 0.832 169 S HN 0.384 nan 8.310 nan 0.000 0.492 170 E N 0.923 121.136 120.200 0.022 0.000 2.511 170 E HA 0.280 4.630 4.350 -0.000 0.000 0.209 170 E C 1.649 178.267 176.600 0.031 0.000 0.986 170 E CA 0.577 56.985 56.400 0.014 0.000 0.974 170 E CB 0.367 30.075 29.700 0.013 0.000 1.030 170 E HN 0.580 nan 8.360 nan 0.000 0.490 171 G N 1.164 110.009 108.800 0.074 0.000 2.459 171 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.213 171 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.213 171 G C 1.219 176.150 174.900 0.051 0.000 1.155 171 G CA -0.233 44.953 45.100 0.143 0.000 0.811 171 G HN 0.055 nan 8.290 nan 0.000 0.534 172 R N 1.289 121.720 120.500 -0.114 0.000 4.806 172 R HA 0.132 4.472 4.340 -0.000 0.000 0.194 172 R C -0.238 175.891 176.300 -0.286 0.000 2.211 172 R CA 0.418 56.291 56.100 -0.379 0.000 1.801 172 R CB -0.789 29.234 30.300 -0.462 0.000 1.251 172 R HN 0.516 nan 8.270 nan 0.000 0.747 173 K N -1.168 119.099 120.400 -0.221 0.000 2.568 173 K HA 0.242 4.562 4.320 -0.000 0.000 0.273 173 K C -0.984 175.505 176.600 -0.184 0.000 0.951 173 K CA -0.952 55.183 56.287 -0.254 0.000 0.854 173 K CB 0.767 33.200 32.500 -0.111 0.000 1.424 173 K HN -0.271 nan 8.250 nan 0.000 0.427 174 F N 1.168 121.076 119.950 -0.069 0.000 2.553 174 F HA 0.219 4.746 4.527 -0.000 0.000 0.356 174 F C 1.091 176.835 175.800 -0.094 0.000 1.142 174 F CA -0.013 57.897 58.000 -0.149 0.000 1.322 174 F CB 0.778 39.590 39.000 -0.314 0.000 1.126 174 F HN 0.764 nan 8.300 nan 0.000 0.599 175 A N 2.964 125.850 122.820 0.110 0.000 3.175 175 A HA 0.576 4.896 4.320 -0.000 0.000 0.289 175 A C 0.707 178.267 177.584 -0.041 0.000 1.429 175 A CA -0.283 51.796 52.037 0.070 0.000 1.155 175 A CB -1.070 17.969 19.000 0.064 0.000 1.169 175 A HN 0.843 nan 8.150 nan 0.000 0.574 176 A N 1.493 124.268 122.820 -0.076 0.000 3.270 176 A HA 0.139 4.459 4.320 -0.000 0.000 0.271 176 A C 0.515 178.145 177.584 0.077 0.000 2.082 176 A CA 0.200 52.103 52.037 -0.223 0.000 1.509 176 A CB -0.851 17.919 19.000 -0.385 0.000 0.851 176 A HN 0.781 nan 8.150 nan 0.000 0.589 177 L N 2.000 123.272 121.223 0.081 0.000 2.433 177 L HA 0.036 4.376 4.340 -0.000 0.000 0.284 177 L C 1.403 178.406 176.870 0.221 0.000 1.120 177 L CA -0.328 54.593 54.840 0.134 0.000 0.879 177 L CB 0.302 42.333 42.059 -0.046 0.000 1.232 177 L HN 0.835 nan 8.230 nan 0.000 0.454 178 D N 4.491 125.086 120.400 0.326 0.000 2.127 178 D HA -0.350 4.289 4.640 -0.000 0.000 0.190 178 D C 1.507 177.826 176.300 0.032 0.000 1.000 178 D CA 2.143 56.229 54.000 0.143 0.000 0.839 178 D CB -0.670 40.187 40.800 0.095 0.000 0.955 178 D HN 0.687 nan 8.370 nan 0.000 0.446 179 Y N 0.055 120.347 120.300 -0.013 0.000 2.751 179 Y HA 0.263 4.812 4.550 -0.000 0.000 0.310 179 Y C 1.226 177.107 175.900 -0.031 0.000 1.176 179 Y CA 0.115 58.198 58.100 -0.028 0.000 1.360 179 Y CB -0.447 38.013 38.460 -0.001 0.000 0.999 179 Y HN 0.098 nan 8.280 nan 0.000 0.532 180 L N 0.545 121.532 121.223 -0.394 0.000 3.521 180 L HA 0.215 4.555 4.340 -0.000 0.000 0.323 180 L C 0.496 177.260 176.870 -0.176 0.000 1.268 180 L CA -0.222 54.389 54.840 -0.381 0.000 1.064 180 L CB 0.341 42.058 42.059 -0.571 0.000 1.455 180 L HN 0.230 nan 8.230 nan 0.000 0.622 181 L N 0.412 121.580 121.223 -0.090 0.000 4.555 181 L HA -0.315 4.025 4.340 -0.000 0.000 0.431 181 L C 1.239 178.223 176.870 0.190 0.000 1.136 181 L CA 0.726 55.617 54.840 0.085 0.000 0.972 181 L CB -2.088 39.974 42.059 0.005 0.000 1.999 181 L HN 0.618 nan 8.230 nan 0.000 0.900 182 G N -1.207 107.604 108.800 0.019 0.000 2.203 182 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.263 182 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.263 182 G C 0.645 175.415 174.900 -0.217 0.000 1.012 182 G CA 0.767 45.782 45.100 -0.141 0.000 0.749 182 G HN 0.508 nan 8.290 nan 0.000 0.512 183 S N -1.472 114.143 115.700 -0.142 0.000 2.593 183 S HA 0.462 4.932 4.470 -0.000 0.000 0.235 183 S C 1.676 176.205 174.600 -0.119 0.000 1.059 183 S CA 1.003 59.130 58.200 -0.122 0.000 0.953 183 S CB 0.938 64.128 63.200 -0.017 0.000 0.897 183 S HN 2.144 nan 8.310 nan 0.000 0.507 184 G N 1.862 110.572 108.800 -0.150 0.000 2.207 184 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 184 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 184 G C -0.226 174.610 174.900 -0.107 0.000 1.053 184 G CA -0.091 44.920 45.100 -0.148 0.000 0.764 184 G HN 1.218 nan 8.290 nan 0.000 0.495 185 V N -2.659 117.188 119.914 -0.111 0.000 2.777 185 V HA 0.751 4.871 4.120 -0.000 0.000 0.306 185 V C 0.480 176.517 176.094 -0.095 0.000 1.112 185 V CA -1.594 60.663 62.300 -0.071 0.000 0.917 185 V CB 1.769 33.579 31.823 -0.023 0.000 1.018 185 V HN 0.418 nan 8.190 nan 0.000 0.426 186 L N 3.937 125.121 121.223 -0.065 0.000 2.584 186 L HA 0.227 4.566 4.340 -0.000 0.000 0.272 186 L C 2.007 178.845 176.870 -0.054 0.000 1.195 186 L CA 0.654 55.465 54.840 -0.048 0.000 0.920 186 L CB 0.977 43.042 42.059 0.010 0.000 1.173 186 L HN 1.026 nan 8.230 nan 0.000 0.489 187 A N 3.712 126.477 122.820 -0.092 0.000 2.076 187 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 187 A C 2.163 179.696 177.584 -0.084 0.000 1.160 187 A CA 1.592 53.522 52.037 -0.177 0.000 0.653 187 A CB -0.708 18.161 19.000 -0.218 0.000 0.801 187 A HN 0.974 nan 8.150 nan 0.000 0.455 188 G N -0.215 108.612 108.800 0.046 0.000 2.479 188 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 188 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 188 G C 0.913 175.963 174.900 0.250 0.000 1.115 188 G CA 0.974 46.173 45.100 0.166 0.000 0.757 188 G HN 0.586 nan 8.290 nan 0.000 0.560 189 N N 0.207 118.994 118.700 0.144 0.000 2.275 189 N HA 0.250 4.990 4.740 -0.000 0.000 0.236 189 N C 1.558 177.146 175.510 0.130 0.000 1.154 189 N CA 0.402 53.553 53.050 0.168 0.000 0.866 189 N CB 0.792 39.322 38.487 0.072 0.000 1.093 189 N HN 0.235 nan 8.380 nan 0.000 0.515 190 A N -0.274 122.520 122.820 -0.043 0.000 2.239 190 A HA 0.055 4.375 4.320 -0.000 0.000 0.209 190 A C 1.033 178.594 177.584 -0.037 0.000 1.171 190 A CA 0.399 52.265 52.037 -0.285 0.000 0.768 190 A CB -0.686 17.573 19.000 -1.235 0.000 0.790 190 A HN 0.141 nan 8.150 nan 0.000 0.478 191 F N -0.454 119.543 119.950 0.079 0.000 2.748 191 F HA -0.001 4.526 4.527 -0.000 0.000 0.299 191 F C 1.924 177.721 175.800 -0.005 0.000 1.154 191 F CA 0.867 58.791 58.000 -0.127 0.000 1.446 191 F CB -0.214 38.648 39.000 -0.230 0.000 1.112 191 F HN 0.150 nan 8.300 nan 0.000 0.584 192 V N -2.992 116.999 119.914 0.128 0.000 3.611 192 V HA 0.042 4.161 4.120 -0.000 0.000 0.281 192 V C -0.335 175.688 176.094 -0.118 0.000 1.247 192 V CA 0.222 62.517 62.300 -0.007 0.000 1.198 192 V CB -2.095 29.642 31.823 -0.143 0.000 0.977 192 V HN 0.175 nan 8.190 nan 0.000 0.445 193 Y N 0.541 120.976 120.300 0.224 0.000 2.524 193 Y HA 0.646 5.196 4.550 -0.000 0.000 0.344 193 Y C -2.289 173.756 175.900 0.242 0.000 1.012 193 Y CA -3.144 55.085 58.100 0.216 0.000 1.068 193 Y CB 2.057 40.622 38.460 0.175 0.000 1.249 193 Y HN -0.057 nan 8.280 nan 0.000 0.468 194 P HA -0.002 nan 4.420 nan 0.000 0.262 194 P C -0.979 176.357 177.300 0.060 0.000 1.182 194 P CA 1.092 64.177 63.100 -0.025 0.000 0.761 194 P CB 0.416 31.939 31.700 -0.296 0.000 0.795 195 H N 0.665 119.641 119.070 -0.157 0.000 2.967 195 H HA 0.494 5.050 4.556 -0.000 0.000 0.318 195 H C -1.467 173.703 175.328 -0.263 0.000 1.375 195 H CA -0.847 55.017 56.048 -0.307 0.000 1.132 195 H CB 1.248 30.688 29.762 -0.537 0.000 1.848 195 H HN 0.401 nan 8.280 nan 0.000 0.524 196 Q N 0.431 120.048 119.800 -0.306 0.000 2.511 196 Q HA 0.573 4.912 4.340 -0.000 0.000 0.289 196 Q C -0.981 174.915 176.000 -0.174 0.000 1.021 196 Q CA -0.983 54.682 55.803 -0.230 0.000 0.785 196 Q CB 3.568 32.185 28.738 -0.202 0.000 1.472 196 Q HN 0.544 nan 8.270 nan 0.000 0.411 197 I N 2.063 122.586 120.570 -0.079 0.000 2.447 197 I HA 0.366 4.536 4.170 -0.000 0.000 0.287 197 I C -0.467 175.628 176.117 -0.037 0.000 1.023 197 I CA -0.571 60.705 61.300 -0.040 0.000 1.083 197 I CB 1.612 39.657 38.000 0.075 0.000 1.245 197 I HN 0.435 nan 8.210 nan 0.000 0.434 198 I N 5.734 126.269 120.570 -0.057 0.000 2.256 198 I HA 0.125 4.295 4.170 -0.000 0.000 0.294 198 I C 0.134 176.274 176.117 0.038 0.000 1.127 198 I CA -0.138 61.140 61.300 -0.037 0.000 1.247 198 I CB -0.014 37.936 38.000 -0.084 0.000 1.460 198 I HN 0.512 nan 8.210 nan 0.000 0.511 199 N N 6.797 125.528 118.700 0.051 0.000 2.437 199 N HA 0.211 4.951 4.740 -0.000 0.000 0.243 199 N C 0.881 176.436 175.510 0.074 0.000 1.041 199 N CA -0.186 52.918 53.050 0.089 0.000 0.940 199 N CB 1.242 39.771 38.487 0.069 0.000 1.133 199 N HN 0.526 nan 8.380 nan 0.000 0.506 200 L N 3.184 124.476 121.223 0.116 0.000 2.064 200 L HA -0.281 4.059 4.340 -0.000 0.000 0.216 200 L C 2.182 179.060 176.870 0.014 0.000 1.077 200 L CA 1.723 56.604 54.840 0.068 0.000 0.766 200 L CB -0.268 41.844 42.059 0.089 0.000 0.890 200 L HN 0.616 nan 8.230 nan 0.000 0.435 201 R N -1.622 118.890 120.500 0.020 0.000 2.316 201 R HA -0.030 4.310 4.340 -0.000 0.000 0.202 201 R C 1.483 177.773 176.300 -0.017 0.000 1.029 201 R CA 1.360 57.454 56.100 -0.010 0.000 1.018 201 R CB -0.587 29.713 30.300 0.000 0.000 0.888 201 R HN 0.113 nan 8.270 nan 0.000 0.471 202 T N -0.172 114.379 114.554 -0.004 0.000 3.151 202 T HA 0.163 4.513 4.350 -0.000 0.000 0.239 202 T C 0.057 174.746 174.700 -0.018 0.000 0.979 202 T CA 0.436 62.531 62.100 -0.009 0.000 1.194 202 T CB 0.039 68.909 68.868 0.002 0.000 0.982 202 T HN 0.456 nan 8.240 nan 0.000 0.428 203 N N 1.606 120.297 118.700 -0.015 0.000 2.761 203 N HA 0.270 5.010 4.740 -0.000 0.000 0.283 203 N C -0.802 174.689 175.510 -0.033 0.000 1.377 203 N CA -0.644 52.390 53.050 -0.027 0.000 0.791 203 N CB 0.975 39.444 38.487 -0.030 0.000 1.540 203 N HN 0.264 nan 8.380 nan 0.000 0.539 204 N N -1.658 117.012 118.700 -0.049 0.000 2.116 204 N HA 0.118 4.858 4.740 -0.000 0.000 0.230 204 N C -1.064 174.382 175.510 -0.107 0.000 1.326 204 N CA -0.232 52.779 53.050 -0.065 0.000 0.867 204 N CB 0.522 38.969 38.487 -0.066 0.000 1.174 204 N HN 0.370 nan 8.380 nan 0.000 0.506 205 S N -0.023 115.615 115.700 -0.105 0.000 2.661 205 S HA 0.883 5.353 4.470 -0.000 0.000 0.285 205 S C -1.448 173.063 174.600 -0.148 0.000 1.138 205 S CA -0.559 57.540 58.200 -0.170 0.000 0.855 205 S CB 2.147 65.344 63.200 -0.007 0.000 1.136 205 S HN 0.478 nan 8.310 nan 0.000 0.484 206 A N 1.293 123.986 122.820 -0.210 0.000 2.437 206 A HA 0.727 5.047 4.320 -0.000 0.000 0.293 206 A C -0.997 176.551 177.584 -0.061 0.000 1.038 206 A CA -0.628 51.322 52.037 -0.145 0.000 0.708 206 A CB 1.262 20.142 19.000 -0.200 0.000 1.251 206 A HN 0.550 nan 8.150 nan 0.000 0.409 207 T N 2.854 117.399 114.554 -0.016 0.000 2.847 207 T HA 0.596 4.946 4.350 -0.000 0.000 0.291 207 T C -0.623 174.017 174.700 -0.100 0.000 0.998 207 T CA -0.001 62.109 62.100 0.018 0.000 0.967 207 T CB 0.451 69.346 68.868 0.044 0.000 0.954 207 T HN 0.471 nan 8.240 nan 0.000 0.441 208 I N 3.288 123.771 120.570 -0.146 0.000 2.439 208 I HA 0.346 4.516 4.170 -0.000 0.000 0.283 208 I C -0.431 175.509 176.117 -0.295 0.000 1.023 208 I CA -1.018 60.141 61.300 -0.236 0.000 1.100 208 I CB 1.830 39.671 38.000 -0.265 0.000 1.238 208 I HN 0.292 nan 8.210 nan 0.000 0.445 209 V N 7.264 126.955 119.914 -0.372 0.000 2.498 209 V HA 0.365 4.484 4.120 -0.000 0.000 0.279 209 V C -0.014 175.760 176.094 -0.533 0.000 1.048 209 V CA -0.396 61.605 62.300 -0.500 0.000 0.967 209 V CB 2.010 33.348 31.823 -0.808 0.000 0.988 209 V HN 0.414 nan 8.190 nan 0.000 0.473 210 V N 7.727 127.332 119.914 -0.516 0.000 2.656 210 V HA 0.611 4.731 4.120 -0.000 0.000 0.307 210 V C -2.308 173.586 176.094 -0.334 0.000 1.051 210 V CA -1.754 60.221 62.300 -0.541 0.000 0.893 210 V CB 3.207 34.430 31.823 -1.000 0.000 0.999 210 V HN 0.794 nan 8.190 nan 0.000 0.426 211 P HA 0.243 nan 4.420 nan 0.000 0.285 211 P C -1.175 176.295 177.300 0.284 0.000 1.269 211 P CA -0.615 62.513 63.100 0.046 0.000 0.844 211 P CB 1.112 32.873 31.700 0.102 0.000 1.094 212 Y N 1.615 121.969 120.300 0.091 0.000 2.805 212 Y HA 0.153 4.703 4.550 -0.000 0.000 0.337 212 Y C -0.339 175.673 175.900 0.186 0.000 1.252 212 Y CA 1.099 59.283 58.100 0.142 0.000 1.515 212 Y CB 0.258 38.714 38.460 -0.007 0.000 1.305 212 Y HN 0.071 nan 8.280 nan 0.000 0.600 213 V N 7.116 126.868 119.914 -0.270 0.000 2.668 213 V HA 0.438 4.558 4.120 -0.000 0.000 0.304 213 V C -0.582 175.268 176.094 -0.407 0.000 1.071 213 V CA -1.085 61.096 62.300 -0.198 0.000 0.894 213 V CB 1.722 33.410 31.823 -0.225 0.000 1.008 213 V HN 0.946 nan 8.190 nan 0.000 0.425 214 N N 1.220 119.845 118.700 -0.126 0.000 3.533 214 N HA 0.084 4.823 4.740 -0.000 0.000 0.229 214 N C 0.396 175.933 175.510 0.046 0.000 1.418 214 N CA 0.315 53.330 53.050 -0.059 0.000 0.880 214 N CB 2.125 40.614 38.487 0.003 0.000 1.415 214 N HN 0.595 nan 8.380 nan 0.000 0.491 215 S N -0.126 115.610 115.700 0.059 0.000 2.631 215 S HA 0.345 4.814 4.470 -0.000 0.000 0.217 215 S C 0.584 175.228 174.600 0.073 0.000 0.958 215 S CA -0.092 58.140 58.200 0.053 0.000 0.920 215 S CB -0.230 62.996 63.200 0.043 0.000 0.776 215 S HN 0.335 nan 8.310 nan 0.000 0.517 216 L N -0.346 120.945 121.223 0.113 0.000 2.341 216 L HA 0.458 4.797 4.340 -0.000 0.000 0.254 216 L C 1.012 177.957 176.870 0.125 0.000 1.040 216 L CA -1.068 53.834 54.840 0.103 0.000 0.837 216 L CB 1.817 43.937 42.059 0.102 0.000 1.425 216 L HN -0.115 nan 8.230 nan 0.000 0.414 217 V N 0.089 120.022 119.914 0.032 0.000 2.255 217 V HA 0.015 4.135 4.120 -0.000 0.000 0.243 217 V C 0.584 176.536 176.094 -0.237 0.000 1.038 217 V CA 1.303 63.568 62.300 -0.059 0.000 1.008 217 V CB 0.073 31.852 31.823 -0.073 0.000 0.645 217 V HN 0.539 nan 8.190 nan 0.000 0.449 218 I N -0.614 119.848 120.570 -0.182 0.000 2.689 218 I HA 0.549 4.719 4.170 -0.000 0.000 0.299 218 I C -1.210 174.873 176.117 -0.057 0.000 1.059 218 I CA -0.488 60.657 61.300 -0.259 0.000 1.055 218 I CB 2.264 40.116 38.000 -0.247 0.000 1.243 218 I HN 0.174 nan 8.210 nan 0.000 0.425 219 D N 3.909 124.333 120.400 0.039 0.000 2.758 219 D HA 0.310 4.950 4.640 -0.000 0.000 0.279 219 D C -1.551 174.781 176.300 0.052 0.000 1.111 219 D CA -0.270 53.786 54.000 0.092 0.000 1.109 219 D CB 2.422 43.356 40.800 0.224 0.000 1.428 219 D HN 0.531 nan 8.370 nan 0.000 0.586 220 C N 2.487 121.854 119.300 0.111 0.000 2.200 220 C HA 0.355 4.815 4.460 -0.000 0.000 0.328 220 C C 2.112 177.232 174.990 0.218 0.000 1.148 220 C CA -0.385 58.730 59.018 0.161 0.000 1.624 220 C CB -1.944 25.964 27.740 0.279 0.000 2.167 220 C HN 0.521 nan 8.230 nan 0.000 0.484 221 M N 4.068 123.787 119.600 0.198 0.000 2.108 221 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 221 M C 2.348 178.757 176.300 0.181 0.000 1.066 221 M CA 2.265 57.679 55.300 0.190 0.000 1.107 221 M CB -0.463 32.243 32.600 0.177 0.000 1.356 221 M HN 0.867 nan 8.290 nan 0.000 0.406 222 A N 0.288 123.213 122.820 0.176 0.000 2.186 222 A HA -0.162 4.157 4.320 -0.000 0.000 0.219 222 A C 2.006 179.792 177.584 0.338 0.000 1.159 222 A CA 1.600 53.786 52.037 0.249 0.000 0.680 222 A CB -0.448 18.720 19.000 0.280 0.000 0.787 222 A HN 0.545 nan 8.150 nan 0.000 0.467 223 K N -2.294 118.280 120.400 0.291 0.000 2.387 223 K HA 0.157 4.477 4.320 -0.000 0.000 0.197 223 K C 0.405 177.155 176.600 0.250 0.000 1.127 223 K CA 0.104 56.562 56.287 0.285 0.000 0.950 223 K CB 0.364 33.011 32.500 0.245 0.000 1.017 223 K HN 0.661 nan 8.250 nan 0.000 0.519 224 H N 0.975 120.122 119.070 0.128 0.000 2.529 224 H HA 0.288 4.844 4.556 -0.000 0.000 0.348 224 H C -1.098 174.284 175.328 0.089 0.000 1.079 224 H CA -0.876 55.225 56.048 0.089 0.000 1.198 224 H CB 1.050 30.863 29.762 0.084 0.000 1.521 224 H HN -0.069 nan 8.280 nan 0.000 0.514 225 N N 4.608 123.517 118.700 0.347 0.000 2.501 225 N HA 0.021 4.761 4.740 -0.000 0.000 0.245 225 N C 0.201 175.711 175.510 -0.001 0.000 0.974 225 N CA -0.420 52.717 53.050 0.146 0.000 0.941 225 N CB 1.234 39.823 38.487 0.170 0.000 1.122 225 N HN 0.704 nan 8.380 nan 0.000 0.507 226 N N 1.217 119.774 118.700 -0.238 0.000 2.028 226 N HA -0.126 4.614 4.740 -0.000 0.000 0.194 226 N C 0.247 175.544 175.510 -0.355 0.000 1.050 226 N CA 1.359 54.133 53.050 -0.459 0.000 0.848 226 N CB -0.043 38.124 38.487 -0.533 0.000 1.038 226 N HN 0.496 nan 8.380 nan 0.000 0.423 227 W N 0.208 121.503 121.300 -0.009 0.000 2.497 227 W HA 0.609 5.268 4.660 -0.000 0.000 0.359 227 W C 0.471 177.025 176.519 0.058 0.000 1.131 227 W CA -0.705 56.650 57.345 0.017 0.000 1.280 227 W CB 1.208 30.675 29.460 0.012 0.000 1.319 227 W HN -0.041 nan 8.180 nan 0.000 0.626 228 G N 1.280 110.290 108.800 0.350 0.000 2.732 228 G HA2 0.655 4.614 3.960 -0.000 0.000 0.295 228 G HA3 0.655 4.614 3.960 -0.000 0.000 0.295 228 G C -1.693 173.336 174.900 0.216 0.000 1.456 228 G CA -0.838 44.456 45.100 0.323 0.000 1.050 228 G HN 0.396 nan 8.290 nan 0.000 0.525 229 I N 2.267 123.035 120.570 0.331 0.000 2.331 229 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 229 I C 0.126 176.521 176.117 0.464 0.000 0.998 229 I CA -1.018 60.453 61.300 0.285 0.000 1.267 229 I CB 1.712 39.853 38.000 0.235 0.000 1.386 229 I HN 0.313 nan 8.210 nan 0.000 0.476 230 V N 6.731 126.820 119.914 0.292 0.000 2.656 230 V HA 0.658 4.778 4.120 -0.000 0.000 0.307 230 V C -0.862 175.427 176.094 0.324 0.000 1.051 230 V CA -0.445 62.080 62.300 0.374 0.000 0.893 230 V CB 2.043 33.926 31.823 0.100 0.000 0.999 230 V HN 0.599 nan 8.190 nan 0.000 0.426 231 I N 6.242 127.044 120.570 0.387 0.000 2.439 231 I HA 0.496 4.666 4.170 -0.000 0.000 0.283 231 I C -0.776 175.497 176.117 0.261 0.000 1.023 231 I CA -0.450 61.022 61.300 0.288 0.000 1.100 231 I CB 1.770 39.924 38.000 0.256 0.000 1.238 231 I HN 0.485 nan 8.210 nan 0.000 0.445 232 L N 7.139 128.437 121.223 0.125 0.000 2.346 232 L HA 0.552 4.892 4.340 -0.000 0.000 0.276 232 L C -2.615 174.298 176.870 0.072 0.000 1.006 232 L CA -2.033 52.825 54.840 0.029 0.000 0.817 232 L CB 1.987 43.974 42.059 -0.121 0.000 1.272 232 L HN 0.219 nan 8.230 nan 0.000 0.421 233 P HA 0.188 nan 4.420 nan 0.000 0.273 233 P C 0.718 178.135 177.300 0.196 0.000 1.428 233 P CA -0.117 63.080 63.100 0.161 0.000 0.995 233 P CB 0.493 32.401 31.700 0.346 0.000 1.286 234 L N 1.585 122.924 121.223 0.194 0.000 2.217 234 L HA 0.054 4.394 4.340 -0.000 0.000 0.211 234 L C 1.075 178.067 176.870 0.203 0.000 1.107 234 L CA 0.794 55.755 54.840 0.201 0.000 0.783 234 L CB -0.298 41.910 42.059 0.248 0.000 0.919 234 L HN 0.269 nan 8.230 nan 0.000 0.442 235 A N -0.117 122.854 122.820 0.251 0.000 2.343 235 A HA 0.656 4.975 4.320 -0.000 0.000 0.308 235 A C -2.567 175.226 177.584 0.348 0.000 1.092 235 A CA -1.457 50.726 52.037 0.244 0.000 0.751 235 A CB 0.852 19.985 19.000 0.221 0.000 1.203 235 A HN -0.164 nan 8.150 nan 0.000 0.452 236 P HA 0.225 nan 4.420 nan 0.000 0.271 236 P C -0.028 177.331 177.300 0.100 0.000 1.216 236 P CA -0.325 62.927 63.100 0.253 0.000 0.776 236 P CB 0.463 32.248 31.700 0.143 0.000 0.881 237 L N 2.866 123.998 121.223 -0.152 0.000 2.483 237 L HA 0.429 4.768 4.340 -0.000 0.000 0.275 237 L C -0.249 176.452 176.870 -0.281 0.000 1.220 237 L CA 0.350 54.774 54.840 -0.693 0.000 0.833 237 L CB -0.735 40.469 42.059 -1.426 0.000 1.102 237 L HN 0.554 nan 8.230 nan 0.000 0.490 238 A N 5.373 128.059 122.820 -0.223 0.000 2.577 238 A HA 0.609 4.929 4.320 -0.000 0.000 0.297 238 A C -1.521 176.026 177.584 -0.061 0.000 1.060 238 A CA -0.491 51.494 52.037 -0.087 0.000 0.697 238 A CB 0.533 19.516 19.000 -0.029 0.000 1.281 238 A HN 0.747 nan 8.150 nan 0.000 0.402 239 F N 1.919 121.726 119.950 -0.238 0.000 2.574 239 F HA 0.512 5.039 4.527 -0.000 0.000 0.313 239 F C 1.031 176.719 175.800 -0.186 0.000 1.130 239 F CA -0.503 57.298 58.000 -0.332 0.000 0.936 239 F CB 2.230 40.954 39.000 -0.461 0.000 1.219 239 F HN 0.851 nan 8.300 nan 0.000 0.445 240 A N 4.295 127.241 122.820 0.210 0.000 1.948 240 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 240 A C 1.882 179.259 177.584 -0.344 0.000 1.177 240 A CA 2.145 54.133 52.037 -0.082 0.000 0.636 240 A CB -0.930 18.062 19.000 -0.014 0.000 0.815 240 A HN 0.931 nan 8.150 nan 0.000 0.449 241 A N -0.699 121.623 122.820 -0.830 0.000 2.213 241 A HA 0.226 4.546 4.320 -0.000 0.000 0.192 241 A C 1.472 178.808 177.584 -0.412 0.000 1.296 241 A CA 1.464 53.075 52.037 -0.710 0.000 0.703 241 A CB -1.495 16.869 19.000 -1.061 0.000 0.941 241 A HN 0.448 nan 8.150 nan 0.000 0.517 242 T N 0.435 114.766 114.554 -0.372 0.000 2.726 242 T HA 0.359 4.709 4.350 -0.000 0.000 0.294 242 T C 0.976 175.606 174.700 -0.117 0.000 1.013 242 T CA 0.389 62.382 62.100 -0.179 0.000 0.996 242 T CB 0.736 69.540 68.868 -0.107 0.000 1.016 242 T HN 0.660 nan 8.240 nan 0.000 0.529 243 S N -0.932 114.727 115.700 -0.068 0.000 2.601 243 S HA 0.294 4.764 4.470 -0.000 0.000 0.244 243 S C 0.482 175.071 174.600 -0.018 0.000 1.001 243 S CA -0.489 57.687 58.200 -0.040 0.000 0.984 243 S CB -0.222 62.958 63.200 -0.034 0.000 0.842 243 S HN 0.704 nan 8.310 nan 0.000 0.474 244 S N -0.180 115.512 115.700 -0.013 0.000 2.598 244 S HA 0.447 4.917 4.470 -0.000 0.000 0.209 244 S C -3.077 171.541 174.600 0.029 0.000 1.029 244 S CA -0.871 57.336 58.200 0.010 0.000 1.172 244 S CB -0.170 63.037 63.200 0.012 0.000 1.427 244 S HN 0.175 nan 8.310 nan 0.000 0.418 245 P HA 0.439 nan 4.420 nan 0.000 0.274 245 P C -0.679 176.658 177.300 0.061 0.000 1.237 245 P CA -0.182 62.966 63.100 0.080 0.000 0.793 245 P CB 0.473 32.224 31.700 0.085 0.000 0.977 246 Q N 0.533 120.395 119.800 0.103 0.000 2.309 246 Q HA 0.586 4.926 4.340 -0.000 0.000 0.273 246 Q C -2.079 173.997 176.000 0.126 0.000 1.040 246 Q CA -0.677 55.194 55.803 0.113 0.000 0.834 246 Q CB 2.037 30.848 28.738 0.122 0.000 1.345 246 Q HN 0.182 nan 8.270 nan 0.000 0.414 247 V N 4.031 124.036 119.914 0.152 0.000 2.888 247 V HA 0.519 4.639 4.120 -0.000 0.000 0.309 247 V C -2.514 173.691 176.094 0.186 0.000 1.114 247 V CA -1.706 60.678 62.300 0.141 0.000 0.940 247 V CB 2.300 34.193 31.823 0.116 0.000 1.021 247 V HN 0.738 nan 8.190 nan 0.000 0.426 248 P HA 0.491 nan 4.420 nan 0.000 0.278 248 P C -0.979 176.329 177.300 0.012 0.000 1.238 248 P CA -0.154 62.984 63.100 0.063 0.000 0.794 248 P CB 0.734 32.449 31.700 0.026 0.000 0.955 249 I N 2.016 122.542 120.570 -0.073 0.000 2.418 249 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 249 I C -0.226 175.764 176.117 -0.213 0.000 1.008 249 I CA -0.256 60.923 61.300 -0.202 0.000 1.104 249 I CB 1.902 39.645 38.000 -0.429 0.000 1.264 249 I HN 0.182 nan 8.210 nan 0.000 0.438 250 T N 5.376 119.801 114.554 -0.216 0.000 2.855 250 T HA 0.520 4.870 4.350 -0.000 0.000 0.281 250 T C -0.408 174.112 174.700 -0.299 0.000 1.007 250 T CA -0.555 61.418 62.100 -0.212 0.000 1.009 250 T CB 2.417 71.189 68.868 -0.160 0.000 0.983 250 T HN 0.142 nan 8.240 nan 0.000 0.455 251 V N 3.310 123.025 119.914 -0.332 0.000 2.378 251 V HA 0.463 4.583 4.120 -0.000 0.000 0.288 251 V C -0.185 175.727 176.094 -0.304 0.000 1.016 251 V CA -0.573 61.471 62.300 -0.426 0.000 0.840 251 V CB 1.753 33.121 31.823 -0.759 0.000 0.994 251 V HN 1.046 nan 8.190 nan 0.000 0.431 252 T N 6.644 121.061 114.554 -0.227 0.000 2.791 252 T HA 0.611 4.960 4.350 -0.000 0.000 0.288 252 T C -0.428 174.273 174.700 0.003 0.000 0.999 252 T CA -0.322 61.715 62.100 -0.105 0.000 0.952 252 T CB 0.874 69.650 68.868 -0.153 0.000 0.938 252 T HN 0.262 nan 8.240 nan 0.000 0.444 253 I N 2.353 122.955 120.570 0.053 0.000 2.562 253 I HA 0.785 4.955 4.170 -0.000 0.000 0.301 253 I C 0.057 176.275 176.117 0.168 0.000 1.003 253 I CA -1.384 59.953 61.300 0.061 0.000 1.127 253 I CB 1.453 39.376 38.000 -0.128 0.000 1.304 253 I HN 0.710 nan 8.210 nan 0.000 0.446 254 A N 7.459 130.310 122.820 0.052 0.000 2.446 254 A HA 0.748 5.068 4.320 -0.000 0.000 0.282 254 A C -2.751 174.779 177.584 -0.091 0.000 1.102 254 A CA -1.252 50.666 52.037 -0.199 0.000 0.737 254 A CB 1.479 19.918 19.000 -0.935 0.000 1.212 254 A HN 0.453 nan 8.150 nan 0.000 0.434 255 P HA 0.518 nan 4.420 nan 0.000 0.274 255 P C -0.721 176.510 177.300 -0.116 0.000 1.237 255 P CA -0.008 63.111 63.100 0.033 0.000 0.793 255 P CB 1.006 32.766 31.700 0.100 0.000 0.977 256 M N -0.602 118.867 119.600 -0.219 0.000 2.470 256 M HA 0.391 4.871 4.480 -0.000 0.000 0.285 256 M C -0.577 175.549 176.300 -0.289 0.000 1.213 256 M CA -0.737 54.445 55.300 -0.197 0.000 0.901 256 M CB 1.510 34.005 32.600 -0.176 0.000 1.718 256 M HN 0.248 nan 8.290 nan 0.000 0.469 257 C N 0.967 120.067 119.300 -0.334 0.000 4.300 257 C HA -0.105 4.355 4.460 -0.000 0.000 0.304 257 C C 0.950 175.495 174.990 -0.742 0.000 1.367 257 C CA 1.078 59.593 59.018 -0.838 0.000 2.032 257 C CB -3.210 23.997 27.740 -0.888 0.000 1.285 257 C HN 1.064 nan 8.230 nan 0.000 0.737 258 T N -0.579 113.748 114.554 -0.378 0.000 2.832 258 T HA 0.564 4.913 4.350 -0.000 0.000 0.296 258 T C -0.420 173.997 174.700 -0.471 0.000 0.968 258 T CA 0.012 61.882 62.100 -0.384 0.000 1.107 258 T CB 1.518 70.326 68.868 -0.101 0.000 0.916 258 T HN 0.828 nan 8.240 nan 0.000 0.517 259 E N 1.967 121.691 120.200 -0.792 0.000 2.343 259 E HA 0.612 4.962 4.350 -0.000 0.000 0.278 259 E C -1.766 174.247 176.600 -0.978 0.000 0.910 259 E CA -1.087 54.929 56.400 -0.640 0.000 0.757 259 E CB 1.384 30.969 29.700 -0.191 0.000 1.218 259 E HN 0.534 nan 8.360 nan 0.000 0.435 260 F N 0.958 120.763 119.950 -0.243 0.000 2.577 260 F HA 0.552 5.079 4.527 -0.000 0.000 0.318 260 F C -0.280 175.292 175.800 -0.379 0.000 1.065 260 F CA -0.812 56.965 58.000 -0.372 0.000 0.929 260 F CB 2.248 40.838 39.000 -0.683 0.000 1.237 260 F HN 0.442 nan 8.300 nan 0.000 0.468 261 N N -0.759 117.917 118.700 -0.039 0.000 2.321 261 N HA 0.648 5.387 4.740 -0.000 0.000 0.290 261 N C -0.653 174.960 175.510 0.171 0.000 1.212 261 N CA -0.466 52.596 53.050 0.020 0.000 0.767 261 N CB 2.089 40.566 38.487 -0.018 0.000 1.494 261 N HN 0.982 nan 8.380 nan 0.000 0.479 262 G N 0.524 109.461 108.800 0.228 0.000 2.587 262 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.274 262 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.274 262 G C -1.050 174.076 174.900 0.376 0.000 1.046 262 G CA -0.422 44.865 45.100 0.312 0.000 1.308 262 G HN 0.444 nan 8.290 nan 0.000 0.529 263 L N 1.205 122.624 121.223 0.327 0.000 2.312 263 L HA 0.984 5.324 4.340 -0.000 0.000 0.281 263 L C 0.534 177.475 176.870 0.117 0.000 1.070 263 L CA -0.340 54.625 54.840 0.208 0.000 0.805 263 L CB 0.808 42.977 42.059 0.185 0.000 1.174 263 L HN 0.758 nan 8.230 nan 0.000 0.434 264 R N 1.935 122.483 120.500 0.079 0.000 3.380 264 R HA 0.462 4.802 4.340 -0.000 0.000 0.260 264 R C -0.941 175.408 176.300 0.082 0.000 1.074 264 R CA -0.953 55.188 56.100 0.068 0.000 0.924 264 R CB 0.058 30.384 30.300 0.043 0.000 1.514 264 R HN 0.618 nan 8.270 nan 0.000 0.417 265 N N 1.442 120.156 118.700 0.024 0.000 2.415 265 N HA 0.070 4.810 4.740 -0.000 0.000 0.248 265 N C -0.176 175.219 175.510 -0.192 0.000 1.271 265 N CA -0.333 52.702 53.050 -0.025 0.000 0.913 265 N CB 1.101 39.560 38.487 -0.047 0.000 1.129 265 N HN 0.469 nan 8.380 nan 0.000 0.444 266 I N -0.240 120.040 120.570 -0.483 0.000 2.696 266 I HA 0.005 4.174 4.170 -0.000 0.000 0.284 266 I C -0.083 175.802 176.117 -0.386 0.000 1.129 266 I CA -0.029 60.800 61.300 -0.785 0.000 1.410 266 I CB 0.654 37.845 38.000 -1.349 0.000 1.399 266 I HN 0.415 nan 8.210 nan 0.000 0.579 267 T N 6.655 121.050 114.554 -0.266 0.000 2.817 267 T HA 0.393 4.743 4.350 -0.000 0.000 0.293 267 T C -0.510 173.981 174.700 -0.348 0.000 0.964 267 T CA -0.299 61.713 62.100 -0.147 0.000 1.085 267 T CB 0.919 69.861 68.868 0.123 0.000 0.921 267 T HN 0.365 nan 8.240 nan 0.000 0.502 268 V N 7.280 126.996 119.914 -0.329 0.000 2.398 268 V HA 0.330 4.450 4.120 -0.000 0.000 0.282 268 V C -1.657 174.226 176.094 -0.353 0.000 1.014 268 V CA -1.436 60.602 62.300 -0.436 0.000 0.838 268 V CB 1.280 32.880 31.823 -0.372 0.000 1.018 268 V HN 0.808 nan 8.190 nan 0.000 0.432 269 P HA 0.323 nan 4.420 nan 0.000 0.274 269 P C -0.053 177.067 177.300 -0.300 0.000 1.256 269 P CA -0.176 62.745 63.100 -0.299 0.000 0.795 269 P CB 1.101 32.677 31.700 -0.207 0.000 1.038 270 V N -0.815 118.947 119.914 -0.254 0.000 2.763 270 V HA 0.277 4.397 4.120 -0.000 0.000 0.306 270 V C 0.311 176.459 176.094 0.090 0.000 1.059 270 V CA 0.120 62.383 62.300 -0.062 0.000 1.138 270 V CB -0.906 30.869 31.823 -0.080 0.000 0.940 270 V HN 0.982 nan 8.190 nan 0.000 0.489 271 H N 1.449 120.494 119.070 -0.041 0.000 2.942 271 H HA 0.719 5.275 4.556 -0.000 0.000 0.316 271 H C -0.874 174.447 175.328 -0.012 0.000 1.323 271 H CA -1.326 54.718 56.048 -0.008 0.000 1.144 271 H CB 1.636 31.390 29.762 -0.014 0.000 1.866 271 H HN 0.638 nan 8.280 nan 0.000 0.545 272 Q N 0.000 119.786 119.800 -0.023 0.000 2.315 272 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 272 Q CA 0.000 55.729 55.803 -0.124 0.000 1.022 272 Q CB 0.000 28.713 28.738 -0.041 0.000 1.108 272 Q HN 0.000 nan 8.270 nan 0.000 0.481