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 1psk_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIVLTQSPAI MSASPGEKVT ITCSASSSVS NIHWFQQKPG TFPKLWIYST DATA SEQUENCE STLASGVPGR FSGSGSGTSY SLTISRMGAE DAATYYCQQR SGYPFTFGSG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.031 176.000 0.052 0.000 1.003 1 Q CA 0.000 55.837 55.803 0.057 0.000 1.022 1 Q CB 0.000 28.771 28.738 0.054 0.000 1.108 2 I N 4.718 125.318 120.570 0.051 0.000 2.406 2 I HA -0.090 nan 4.170 nan 0.000 0.293 2 I C -0.937 175.204 176.117 0.039 0.000 1.101 2 I CA 0.607 61.931 61.300 0.040 0.000 1.334 2 I CB -0.712 37.305 38.000 0.027 0.000 1.421 2 I HN 0.386 8.630 8.210 0.057 0.000 0.513 3 V N 6.805 126.746 119.914 0.044 0.000 2.811 3 V HA 0.093 nan 4.120 nan 0.000 0.302 3 V C -0.982 175.141 176.094 0.048 0.000 1.063 3 V CA -0.153 62.178 62.300 0.051 0.000 1.088 3 V CB 0.561 32.415 31.823 0.051 0.000 0.982 3 V HN 0.241 8.457 8.190 0.044 0.000 0.485 4 L N 4.722 125.980 121.223 0.058 0.000 2.401 4 L HA 0.522 nan 4.340 nan 0.000 0.263 4 L C -1.218 175.700 176.870 0.080 0.000 1.004 4 L CA -1.008 53.863 54.840 0.052 0.000 0.881 4 L CB 0.977 43.050 42.059 0.024 0.000 1.219 4 L HN 0.470 8.744 8.230 0.073 0.000 0.441 5 T N 1.637 116.237 114.554 0.078 0.000 2.771 5 T HA 0.309 nan 4.350 nan 0.000 0.291 5 T C -0.104 174.659 174.700 0.105 0.000 0.954 5 T CA -2.136 60.017 62.100 0.088 0.000 1.045 5 T CB 0.141 69.053 68.868 0.073 0.000 0.917 5 T HN 0.287 8.569 8.240 0.070 0.000 0.484 6 Q N 5.267 125.140 119.800 0.122 0.000 2.214 6 Q HA 0.515 nan 4.340 nan 0.000 0.251 6 Q C -1.350 174.722 176.000 0.120 0.000 0.936 6 Q CA -1.066 54.828 55.803 0.151 0.000 0.894 6 Q CB 2.035 30.881 28.738 0.180 0.000 1.252 6 Q HN -0.186 8.154 8.270 0.117 0.000 0.448 7 S N 1.456 117.232 115.700 0.126 0.000 2.614 7 S HA 0.469 nan 4.470 nan 0.000 0.275 7 S C -2.786 171.864 174.600 0.084 0.000 1.161 7 S CA -3.394 54.860 58.200 0.090 0.000 0.969 7 S CB 1.286 64.532 63.200 0.077 0.000 1.059 7 S HN -0.131 8.276 8.310 0.162 0.000 0.482 8 P HA 0.092 nan 4.420 nan 0.000 0.279 8 P C -1.513 175.819 177.300 0.052 0.000 1.282 8 P CA -0.432 62.697 63.100 0.048 0.000 0.788 8 P CB 0.906 32.626 31.700 0.033 0.000 1.139 9 A N -0.929 121.914 122.820 0.040 0.000 1.935 9 A HA -0.004 nan 4.320 nan 0.000 0.214 9 A C -0.808 176.791 177.584 0.023 0.000 1.178 9 A CA 1.600 53.658 52.037 0.034 0.000 0.640 9 A CB 0.318 19.334 19.000 0.027 0.000 0.825 9 A HN 0.269 8.439 8.150 0.033 0.000 0.447 10 I N -4.271 116.312 120.570 0.021 0.000 2.827 10 I HA 0.496 nan 4.170 nan 0.000 0.298 10 I C -2.248 173.885 176.117 0.027 0.000 1.235 10 I CA -1.497 59.815 61.300 0.020 0.000 1.021 10 I CB 3.273 41.276 38.000 0.005 0.000 1.259 10 I HN -0.636 7.587 8.210 0.022 0.000 0.427 11 M N 7.948 127.571 119.600 0.038 0.000 2.465 11 M HA 0.422 nan 4.480 nan 0.000 0.284 11 M C -2.631 173.705 176.300 0.060 0.000 1.212 11 M CA -0.704 54.621 55.300 0.041 0.000 0.910 11 M CB 4.276 36.894 32.600 0.029 0.000 1.725 11 M HN 0.860 9.177 8.290 0.044 0.000 0.477 12 S N 1.201 116.943 115.700 0.069 0.000 2.530 12 S HA 0.824 nan 4.470 nan 0.000 0.322 12 S C -1.405 173.231 174.600 0.061 0.000 1.085 12 S CA -1.276 56.981 58.200 0.096 0.000 1.096 12 S CB 1.189 64.487 63.200 0.163 0.000 0.988 12 S HN 0.083 8.429 8.310 0.060 0.000 0.466 13 A N 5.661 128.502 122.820 0.036 0.000 2.365 13 A HA 0.489 nan 4.320 nan 0.000 0.318 13 A C -1.162 176.416 177.584 -0.010 0.000 1.091 13 A CA -1.559 50.482 52.037 0.007 0.000 0.763 13 A CB 2.992 21.984 19.000 -0.013 0.000 1.248 13 A HN 0.839 9.012 8.150 0.039 0.000 0.442 14 S N 2.652 118.340 115.700 -0.020 0.000 2.617 14 S HA 0.334 nan 4.470 nan 0.000 0.269 14 S C -2.146 172.427 174.600 -0.045 0.000 1.292 14 S CA -1.784 56.392 58.200 -0.039 0.000 1.010 14 S CB -1.038 62.143 63.200 -0.032 0.000 0.944 14 S HN -0.133 8.403 8.310 -0.013 -0.233 0.536 15 P HA -0.220 nan 4.420 nan 0.000 0.268 15 P C -0.347 176.924 177.300 -0.048 0.000 1.208 15 P CA 0.590 63.661 63.100 -0.050 0.000 0.777 15 P CB 0.182 31.852 31.700 -0.049 0.000 0.875 16 G N 3.453 112.221 108.800 -0.053 0.000 2.148 16 G HA2 -0.439 nan 3.960 nan 0.000 0.254 16 G HA3 -0.439 nan 3.960 nan 0.000 0.254 16 G C -0.904 173.961 174.900 -0.058 0.000 0.981 16 G CA 0.223 45.290 45.100 -0.054 0.000 0.670 16 G HN 0.664 8.810 8.290 -0.057 0.109 0.528 17 E N 0.149 120.312 120.200 -0.062 0.000 2.280 17 E HA 0.108 nan 4.350 nan 0.000 0.264 17 E C -1.482 175.069 176.600 -0.082 0.000 1.064 17 E CA -1.807 54.557 56.400 -0.060 0.000 0.900 17 E CB 2.537 32.208 29.700 -0.048 0.000 1.123 17 E HN -0.746 7.519 8.360 -0.062 0.058 0.418 18 K N 2.049 122.403 120.400 -0.077 0.000 2.263 18 K HA 0.258 nan 4.320 nan 0.000 0.272 18 K C -0.992 175.552 176.600 -0.093 0.000 1.033 18 K CA -0.681 55.549 56.287 -0.095 0.000 0.884 18 K CB 0.840 33.293 32.500 -0.078 0.000 1.107 18 K HN 0.152 8.365 8.250 -0.061 0.000 0.460 19 V N 7.855 127.694 119.914 -0.125 0.000 2.581 19 V HA 0.258 nan 4.120 nan 0.000 0.303 19 V C -1.354 174.657 176.094 -0.139 0.000 1.041 19 V CA -0.983 61.245 62.300 -0.120 0.000 0.907 19 V CB 3.031 34.773 31.823 -0.135 0.000 0.994 19 V HN 0.472 8.567 8.190 -0.158 0.000 0.442 20 T N 6.941 121.431 114.554 -0.106 0.000 2.985 20 T HA 0.503 nan 4.350 nan 0.000 0.315 20 T C -1.215 173.441 174.700 -0.075 0.000 1.001 20 T CA -0.085 61.955 62.100 -0.100 0.000 1.016 20 T CB 0.134 68.968 68.868 -0.058 0.000 0.993 20 T HN 0.217 8.409 8.240 -0.080 0.000 0.454 21 I N 3.423 123.923 120.570 -0.117 0.000 2.377 21 I HA 0.719 nan 4.170 nan 0.000 0.293 21 I C -1.219 174.944 176.117 0.077 0.000 0.987 21 I CA -1.928 59.350 61.300 -0.037 0.000 1.185 21 I CB 1.894 39.852 38.000 -0.071 0.000 1.341 21 I HN 0.596 8.681 8.210 -0.208 0.000 0.455 22 T N 2.009 116.671 114.554 0.179 0.000 2.923 22 T HA 0.650 nan 4.350 nan 0.000 0.281 22 T C -1.565 173.375 174.700 0.400 0.000 0.995 22 T CA -2.695 59.580 62.100 0.291 0.000 0.985 22 T CB 2.059 71.030 68.868 0.173 0.000 1.114 22 T HN 0.468 8.790 8.240 0.135 0.000 0.548 23 C N 1.849 121.357 119.300 0.347 0.000 2.727 23 C HA 0.488 nan 4.460 nan 0.000 0.369 23 C C -1.871 173.223 174.990 0.173 0.000 1.067 23 C CA -0.973 58.169 59.018 0.207 0.000 1.273 23 C CB 0.631 28.363 27.740 -0.014 0.000 1.778 23 C HN 0.445 8.871 8.230 0.326 0.000 0.467 24 S N 8.965 124.741 115.700 0.127 0.000 2.442 24 S HA 0.661 nan 4.470 nan 0.000 0.297 24 S C -1.859 172.795 174.600 0.090 0.000 1.131 24 S CA -0.715 57.551 58.200 0.110 0.000 1.092 24 S CB 1.657 64.906 63.200 0.081 0.000 0.998 24 S HN 0.452 8.832 8.310 0.116 0.000 0.478 25 A N 4.768 127.650 122.820 0.103 0.000 2.301 25 A HA 0.590 nan 4.320 nan 0.000 0.312 25 A C 0.548 178.168 177.584 0.060 0.000 1.182 25 A CA -2.042 50.039 52.037 0.073 0.000 0.826 25 A CB 1.217 20.272 19.000 0.092 0.000 1.134 25 A HN 0.886 9.010 8.150 0.136 0.107 0.501 26 S N 3.217 118.946 115.700 0.048 0.000 2.399 26 S HA -0.250 nan 4.470 nan 0.000 0.231 26 S C 0.305 174.929 174.600 0.040 0.000 1.022 26 S CA 2.705 60.930 58.200 0.043 0.000 0.983 26 S CB 0.238 63.462 63.200 0.041 0.000 0.803 26 S HN 0.730 9.067 8.310 0.044 0.000 0.480 27 S N 0.684 116.409 115.700 0.043 0.000 2.599 27 S HA 0.154 nan 4.470 nan 0.000 0.287 27 S C -1.965 172.665 174.600 0.050 0.000 1.105 27 S CA -1.278 56.947 58.200 0.042 0.000 0.899 27 S CB 2.586 65.811 63.200 0.041 0.000 1.100 27 S HN -0.627 7.681 8.310 0.044 0.028 0.482 28 S N 2.098 117.827 115.700 0.049 0.000 2.560 28 S HA 0.002 nan 4.470 nan 0.000 0.284 28 S C -0.688 173.952 174.600 0.067 0.000 1.327 28 S CA 0.328 58.565 58.200 0.062 0.000 1.055 28 S CB 0.323 63.549 63.200 0.045 0.000 0.868 28 S HN -0.072 8.262 8.310 0.041 0.000 0.506 29 V N -0.079 119.896 119.914 0.103 0.000 3.126 29 V HA 0.520 nan 4.120 nan 0.000 0.314 29 V C -1.126 175.024 176.094 0.094 0.000 1.138 29 V CA -2.787 59.549 62.300 0.061 0.000 1.034 29 V CB 3.004 34.815 31.823 -0.021 0.000 1.075 29 V HN 0.143 8.430 8.190 0.162 0.000 0.442 30 S N 0.413 116.129 115.700 0.027 0.000 2.371 30 S HA 0.165 nan 4.470 nan 0.000 0.219 30 S C 0.607 175.219 174.600 0.020 0.000 1.040 30 S CA 2.112 60.335 58.200 0.038 0.000 0.958 30 S CB 1.153 64.362 63.200 0.014 0.000 0.860 30 S HN 0.170 8.468 8.310 -0.020 0.000 0.487 31 N N -0.694 117.924 118.700 -0.136 0.000 2.577 31 N HA 0.376 nan 4.740 nan 0.000 0.285 31 N C -1.951 173.147 175.510 -0.686 0.000 1.309 31 N CA -0.299 52.557 53.050 -0.324 0.000 0.798 31 N CB 3.032 41.306 38.487 -0.355 0.000 1.463 31 N HN -0.775 7.520 8.380 -0.142 0.000 0.518 32 I N -1.308 118.690 120.570 -0.954 0.000 2.769 32 I HA 0.391 nan 4.170 nan 0.000 0.298 32 I C -2.485 173.018 176.117 -1.024 0.000 1.128 32 I CA -2.080 58.591 61.300 -1.049 0.000 1.031 32 I CB 4.570 41.742 38.000 -1.381 0.000 1.235 32 I HN -0.253 7.495 8.210 -0.771 0.000 0.423 33 H N 3.852 122.622 119.070 -0.500 0.000 2.679 33 H HA 0.693 nan 4.556 nan 0.000 0.367 33 H C -1.276 173.852 175.328 -0.335 0.000 1.162 33 H CA -1.507 54.352 56.048 -0.314 0.000 1.181 33 H CB 3.131 32.767 29.762 -0.210 0.000 1.693 33 H HN 0.537 8.551 8.280 -0.443 0.000 0.538 34 W N -1.526 119.761 121.300 -0.021 0.000 2.702 34 W HA 0.431 nan 4.660 nan 0.000 0.331 34 W C -1.367 175.137 176.519 -0.025 0.000 1.049 34 W CA -1.502 55.917 57.345 0.124 0.000 1.230 34 W CB 3.062 32.639 29.460 0.195 0.000 1.408 34 W HN 1.009 9.285 8.180 0.161 0.000 0.492 35 F N 0.613 120.954 119.950 0.653 0.000 2.561 35 F HA 0.630 nan 4.527 nan 0.000 0.321 35 F C -1.397 174.590 175.800 0.311 0.000 1.065 35 F CA -1.607 56.697 58.000 0.507 0.000 0.934 35 F CB 4.342 43.631 39.000 0.481 0.000 1.215 35 F HN 0.929 9.683 8.300 0.935 0.108 0.471 36 Q N 1.366 121.298 119.800 0.220 0.000 2.325 36 Q HA 0.485 nan 4.340 nan 0.000 0.270 36 Q C -2.215 173.660 176.000 -0.208 0.000 1.020 36 Q CA -1.258 54.293 55.803 -0.421 0.000 0.785 36 Q CB 3.255 31.262 28.738 -1.220 0.000 1.259 36 Q HN 0.871 9.252 8.270 0.377 0.115 0.452 37 Q N 7.844 127.526 119.800 -0.197 0.000 2.321 37 Q HA 0.416 nan 4.340 nan 0.000 0.270 37 Q C -2.269 173.618 176.000 -0.187 0.000 1.032 37 Q CA -1.162 54.582 55.803 -0.098 0.000 0.784 37 Q CB 3.521 32.315 28.738 0.094 0.000 1.264 37 Q HN 0.621 8.715 8.270 -0.293 0.000 0.448 38 K N 6.431 126.711 120.400 -0.200 0.000 2.110 38 K HA 0.545 nan 4.320 nan 0.000 0.263 38 K C -2.229 174.298 176.600 -0.122 0.000 0.975 38 K CA -3.396 52.786 56.287 -0.174 0.000 0.895 38 K CB 0.631 33.022 32.500 -0.182 0.000 1.060 38 K HN 0.579 8.699 8.250 -0.216 0.000 0.448 39 P HA -0.279 nan 4.420 nan 0.000 0.256 39 P C 0.191 177.455 177.300 -0.060 0.000 1.173 39 P CA 1.314 64.383 63.100 -0.052 0.000 0.768 39 P CB 0.093 31.774 31.700 -0.031 0.000 0.758 40 G N 4.179 112.949 108.800 -0.050 0.000 2.175 40 G HA2 -0.197 nan 3.960 nan 0.000 0.244 40 G HA3 -0.197 nan 3.960 nan 0.000 0.244 40 G C -0.729 174.125 174.900 -0.077 0.000 0.982 40 G CA -0.231 44.840 45.100 -0.047 0.000 0.641 40 G HN 0.403 8.670 8.290 -0.040 0.000 0.527 41 T N 0.549 115.022 114.554 -0.137 0.000 2.926 41 T HA 0.359 nan 4.350 nan 0.000 0.289 41 T C -1.353 173.215 174.700 -0.220 0.000 1.054 41 T CA -1.551 60.374 62.100 -0.291 0.000 1.015 41 T CB 2.220 70.815 68.868 -0.455 0.000 1.167 41 T HN -0.309 7.804 8.240 -0.124 0.053 0.526 42 F N -3.078 116.868 119.950 -0.007 0.000 2.375 42 F HA 0.393 nan 4.527 nan 0.000 0.313 42 F C -2.268 173.540 175.800 0.012 0.000 1.176 42 F CA -3.370 54.621 58.000 -0.015 0.000 1.142 42 F CB -1.873 37.124 39.000 -0.006 0.000 1.275 42 F HN -0.079 7.439 8.300 -1.304 0.000 0.544 43 P HA 0.035 nan 4.420 nan 0.000 0.274 43 P C -1.569 175.974 177.300 0.405 0.000 1.246 43 P CA -0.522 62.714 63.100 0.226 0.000 0.795 43 P CB 0.619 32.383 31.700 0.106 0.000 1.006 44 K N 0.106 120.765 120.400 0.430 0.000 2.426 44 K HA 0.239 nan 4.320 nan 0.000 0.254 44 K C -1.161 175.787 176.600 0.581 0.000 0.936 44 K CA -1.481 55.098 56.287 0.486 0.000 0.801 44 K CB 3.007 35.755 32.500 0.413 0.000 1.139 44 K HN 0.346 8.709 8.250 0.373 0.110 0.424 45 L N 5.959 127.450 121.223 0.447 0.000 2.534 45 L HA -0.244 nan 4.340 nan 0.000 0.271 45 L C -1.300 175.726 176.870 0.260 0.000 1.178 45 L CA 1.230 56.132 54.840 0.104 0.000 0.907 45 L CB -0.185 41.900 42.059 0.043 0.000 1.164 45 L HN 0.518 9.002 8.230 0.423 0.000 0.482 46 W N 6.941 128.204 121.300 -0.062 0.000 2.783 46 W HA 0.050 nan 4.660 nan 0.000 0.287 46 W C -0.981 175.533 176.519 -0.007 0.000 1.085 46 W CA 0.638 57.969 57.345 -0.024 0.000 1.646 46 W CB 3.614 33.089 29.460 0.024 0.000 1.135 46 W HN 0.610 8.784 8.180 0.162 0.104 0.548 47 I N -4.354 116.323 120.570 0.178 0.000 2.499 47 I HA 0.448 nan 4.170 nan 0.000 0.288 47 I C -2.220 173.991 176.117 0.157 0.000 1.048 47 I CA -1.259 60.085 61.300 0.073 0.000 1.062 47 I CB 2.616 40.693 38.000 0.129 0.000 1.238 47 I HN -0.693 7.718 8.210 0.334 0.000 0.426 48 Y N 2.036 122.348 120.300 0.019 0.000 2.587 48 Y HA 0.493 nan 4.550 nan 0.000 0.337 48 Y C -0.536 175.329 175.900 -0.059 0.000 1.065 48 Y CA -3.366 54.750 58.100 0.026 0.000 1.126 48 Y CB 1.702 40.225 38.460 0.105 0.000 1.279 48 Y HN 0.567 8.571 8.280 -0.461 0.000 0.489 49 S N -1.574 114.107 115.700 -0.031 0.000 3.533 49 S HA -0.580 nan 4.470 nan 0.000 0.347 49 S C 0.592 175.101 174.600 -0.152 0.000 1.101 49 S CA 1.144 59.270 58.200 -0.123 0.000 1.009 49 S CB -1.300 61.941 63.200 0.070 0.000 0.916 49 S HN 0.859 9.120 8.310 -0.081 0.000 0.496 50 T N -2.689 111.752 114.554 -0.189 0.000 12.788 50 T HA -0.525 nan 4.350 nan 0.000 0.415 50 T C 0.606 175.342 174.700 0.060 0.000 1.469 50 T CA 3.378 65.470 62.100 -0.014 0.000 2.411 50 T CB -1.549 67.359 68.868 0.066 0.000 2.796 50 T HN 0.685 8.717 8.240 -0.301 0.028 0.707 51 S N 2.430 118.111 115.700 -0.033 0.000 2.514 51 S HA 0.083 nan 4.470 nan 0.000 0.223 51 S C 0.368 174.873 174.600 -0.158 0.000 1.046 51 S CA 0.610 58.778 58.200 -0.053 0.000 0.914 51 S CB 1.916 65.093 63.200 -0.038 0.000 0.807 51 S HN -0.066 8.122 8.310 -0.066 0.082 0.497 52 T N 5.889 120.257 114.554 -0.311 0.000 2.853 52 T HA -0.018 nan 4.350 nan 0.000 0.298 52 T C -1.214 173.138 174.700 -0.580 0.000 0.978 52 T CA 1.266 63.051 62.100 -0.524 0.000 1.152 52 T CB 0.376 68.699 68.868 -0.908 0.000 0.914 52 T HN -0.648 7.407 8.240 -0.307 0.000 0.539 53 L N 4.393 125.392 121.223 -0.373 0.000 2.326 53 L HA 0.317 nan 4.340 nan 0.000 0.278 53 L C -0.546 176.171 176.870 -0.255 0.000 1.092 53 L CA -0.786 53.871 54.840 -0.305 0.000 0.810 53 L CB 1.189 43.117 42.059 -0.218 0.000 1.153 53 L HN 0.157 8.213 8.230 -0.289 0.000 0.439 54 A N 4.634 127.344 122.820 -0.183 0.000 2.251 54 A HA 0.072 nan 4.320 nan 0.000 0.278 54 A C -0.432 177.094 177.584 -0.096 0.000 1.206 54 A CA -0.584 51.471 52.037 0.031 0.000 0.822 54 A CB 0.786 19.818 19.000 0.054 0.000 1.187 54 A HN 0.147 8.125 8.150 -0.287 0.000 0.504 55 S N -1.120 114.557 115.700 -0.037 0.000 2.549 55 S HA -0.090 nan 4.470 nan 0.000 0.279 55 S C 0.808 175.338 174.600 -0.116 0.000 1.321 55 S CA 1.038 59.204 58.200 -0.057 0.000 1.054 55 S CB -0.229 62.965 63.200 -0.010 0.000 0.899 55 S HN 0.049 8.371 8.310 0.020 0.000 0.497 56 G N 4.778 113.509 108.800 -0.116 0.000 2.358 56 G HA2 -0.284 nan 3.960 nan 0.000 0.224 56 G HA3 -0.284 nan 3.960 nan 0.000 0.224 56 G C -0.784 173.985 174.900 -0.219 0.000 1.073 56 G CA -0.282 44.746 45.100 -0.120 0.000 0.635 56 G HN 0.345 8.582 8.290 -0.089 0.000 0.509 57 V N 3.679 123.319 119.914 -0.457 0.000 2.694 57 V HA -0.049 nan 4.120 nan 0.000 0.306 57 V C -1.232 174.745 176.094 -0.195 0.000 1.054 57 V CA -0.634 61.280 62.300 -0.643 0.000 1.161 57 V CB -0.346 30.881 31.823 -0.992 0.000 0.916 57 V HN -0.379 7.451 8.190 -0.456 0.087 0.490 58 P HA 0.187 nan 4.420 nan 0.000 0.277 58 P C 0.528 177.951 177.300 0.204 0.000 1.240 58 P CA -0.512 62.705 63.100 0.195 0.000 0.798 58 P CB 1.246 33.157 31.700 0.352 0.000 0.979 59 G N -0.326 108.524 108.800 0.082 0.000 2.708 59 G HA2 -0.235 nan 3.960 nan 0.000 0.210 59 G HA3 -0.235 nan 3.960 nan 0.000 0.210 59 G C -0.144 174.761 174.900 0.009 0.000 1.141 59 G CA 1.288 46.410 45.100 0.037 0.000 0.788 59 G HN 0.356 8.679 8.290 0.056 0.000 0.531 60 R N -3.592 116.896 120.500 -0.021 0.000 2.275 60 R HA -0.017 nan 4.340 nan 0.000 0.199 60 R C -0.225 175.902 176.300 -0.289 0.000 0.989 60 R CA 0.429 56.417 56.100 -0.187 0.000 1.016 60 R CB -0.158 29.966 30.300 -0.293 0.000 0.918 60 R HN -0.316 7.899 8.270 0.047 0.084 0.473 61 F N 2.175 122.096 119.950 -0.048 0.000 2.394 61 F HA 0.240 nan 4.527 nan 0.000 0.340 61 F C -0.891 174.847 175.800 -0.103 0.000 1.105 61 F CA -0.062 57.896 58.000 -0.070 0.000 1.124 61 F CB 1.123 40.110 39.000 -0.021 0.000 1.145 61 F HN -0.366 8.010 8.300 0.222 0.057 0.505 62 S N 1.716 117.445 115.700 0.048 0.000 2.533 62 S HA 0.370 nan 4.470 nan 0.000 0.271 62 S C -1.717 172.868 174.600 -0.025 0.000 1.143 62 S CA -1.441 56.756 58.200 -0.005 0.000 0.891 62 S CB 3.007 66.191 63.200 -0.027 0.000 1.105 62 S HN 0.222 8.540 8.310 0.013 0.000 0.468 63 G N 0.740 109.549 108.800 0.014 0.000 2.415 63 G HA2 0.530 nan 3.960 nan 0.000 0.327 63 G HA3 0.530 nan 3.960 nan 0.000 0.327 63 G C -2.055 172.921 174.900 0.126 0.000 1.182 63 G CA -0.939 44.224 45.100 0.106 0.000 0.924 63 G HN 0.073 8.367 8.290 0.007 0.000 0.470 64 S N 2.127 117.940 115.700 0.189 0.000 2.705 64 S HA 0.490 nan 4.470 nan 0.000 0.280 64 S C -1.623 173.096 174.600 0.199 0.000 1.174 64 S CA -1.197 57.087 58.200 0.139 0.000 0.823 64 S CB 1.159 64.397 63.200 0.064 0.000 1.162 64 S HN 0.571 9.041 8.310 0.267 0.000 0.487 65 G N -0.138 108.693 108.800 0.052 0.000 2.459 65 G HA2 -0.120 nan 3.960 nan 0.000 0.685 65 G HA3 -0.120 nan 3.960 nan 0.000 0.685 65 G C -2.263 172.388 174.900 -0.415 0.000 1.303 65 G CA -0.264 44.739 45.100 -0.162 0.000 0.907 65 G HN -0.152 8.149 8.290 0.019 0.000 0.632 66 S N 1.047 116.302 115.700 -0.742 0.000 2.535 66 S HA 0.239 nan 4.470 nan 0.000 0.272 66 S C 0.485 174.764 174.600 -0.534 0.000 1.149 66 S CA -0.253 57.611 58.200 -0.559 0.000 0.888 66 S CB 1.918 64.990 63.200 -0.214 0.000 1.110 66 S HN 0.279 8.152 8.310 -0.728 0.000 0.463 67 G N 6.673 115.318 108.800 -0.258 0.000 4.862 67 G HA2 -0.561 nan 3.960 nan 0.000 0.344 67 G HA3 -0.561 nan 3.960 nan 0.000 0.344 67 G C -0.134 174.758 174.900 -0.014 0.000 1.365 67 G CA 2.143 47.201 45.100 -0.069 0.000 1.066 67 G HN 0.337 8.563 8.290 -0.107 0.000 0.808 68 T N 4.863 119.360 114.554 -0.094 0.000 3.018 68 T HA 0.276 nan 4.350 nan 0.000 0.246 68 T C -1.153 173.542 174.700 -0.008 0.000 1.026 68 T CA 0.668 62.770 62.100 0.003 0.000 1.081 68 T CB 0.634 69.505 68.868 0.005 0.000 0.970 68 T HN -0.197 7.927 8.240 -0.154 0.024 0.475 69 S N 0.591 116.178 115.700 -0.189 0.000 2.519 69 S HA 0.718 nan 4.470 nan 0.000 0.309 69 S C -1.443 172.996 174.600 -0.269 0.000 1.100 69 S CA -1.441 56.701 58.200 -0.098 0.000 1.059 69 S CB 1.605 64.781 63.200 -0.040 0.000 1.008 69 S HN -0.668 7.469 8.310 -0.289 0.000 0.478 70 Y N 3.496 123.837 120.300 0.068 0.000 2.633 70 Y HA 0.739 nan 4.550 nan 0.000 0.339 70 Y C -1.632 174.446 175.900 0.296 0.000 1.045 70 Y CA -1.833 56.349 58.100 0.135 0.000 1.098 70 Y CB 4.279 42.775 38.460 0.060 0.000 1.296 70 Y HN 0.776 9.146 8.280 0.329 0.107 0.494 71 S N -2.695 113.346 115.700 0.568 0.000 2.537 71 S HA 0.620 nan 4.470 nan 0.000 0.271 71 S C -2.530 172.183 174.600 0.189 0.000 1.148 71 S CA -0.394 58.069 58.200 0.440 0.000 0.868 71 S CB 2.925 66.233 63.200 0.180 0.000 1.115 71 S HN 0.795 9.328 8.310 0.542 0.102 0.461 72 L N 0.862 121.897 121.223 -0.314 0.000 2.334 72 L HA 0.803 nan 4.340 nan 0.000 0.273 72 L C -1.988 174.681 176.870 -0.334 0.000 1.013 72 L CA -1.399 53.067 54.840 -0.624 0.000 0.816 72 L CB 3.453 44.697 42.059 -1.358 0.000 1.278 72 L HN 0.723 8.771 8.230 -0.304 0.000 0.431 73 T N 6.335 120.744 114.554 -0.242 0.000 2.991 73 T HA 0.515 nan 4.350 nan 0.000 0.303 73 T C -1.492 173.067 174.700 -0.236 0.000 1.015 73 T CA 0.116 62.098 62.100 -0.196 0.000 1.007 73 T CB 1.955 70.748 68.868 -0.125 0.000 1.034 73 T HN 0.164 8.277 8.240 -0.211 0.000 0.446 74 I N 5.294 125.685 120.570 -0.298 0.000 2.330 74 I HA 0.441 nan 4.170 nan 0.000 0.289 74 I C 0.383 176.327 176.117 -0.288 0.000 1.001 74 I CA -1.832 59.205 61.300 -0.440 0.000 1.193 74 I CB 0.873 38.559 38.000 -0.524 0.000 1.345 74 I HN 0.981 8.920 8.210 -0.261 0.114 0.461 75 S N 7.725 123.268 115.700 -0.261 0.000 2.382 75 S HA -0.257 nan 4.470 nan 0.000 0.228 75 S C -0.267 174.242 174.600 -0.153 0.000 1.027 75 S CA 2.455 60.553 58.200 -0.170 0.000 0.991 75 S CB 0.335 63.452 63.200 -0.138 0.000 0.823 75 S HN 0.454 8.581 8.310 -0.304 0.000 0.469 76 R N -1.046 119.344 120.500 -0.183 0.000 2.531 76 R HA 0.129 nan 4.340 nan 0.000 0.293 76 R C -1.800 174.404 176.300 -0.160 0.000 1.124 76 R CA -1.804 54.213 56.100 -0.139 0.000 0.945 76 R CB 2.392 32.630 30.300 -0.102 0.000 1.195 76 R HN -0.685 7.439 8.270 -0.244 0.000 0.433 77 M N 3.910 123.429 119.600 -0.134 0.000 2.251 77 M HA -0.141 nan 4.480 nan 0.000 0.343 77 M C -0.327 175.930 176.300 -0.072 0.000 1.245 77 M CA 0.018 55.251 55.300 -0.112 0.000 1.061 77 M CB 0.528 33.082 32.600 -0.076 0.000 1.723 77 M HN 0.710 8.889 8.290 -0.115 0.042 0.449 78 G N 2.191 110.967 108.800 -0.040 0.000 2.511 78 G HA2 0.186 nan 3.960 nan 0.000 0.318 78 G HA3 0.186 nan 3.960 nan 0.000 0.318 78 G C -0.557 174.351 174.900 0.013 0.000 1.210 78 G CA -1.013 44.084 45.100 -0.005 0.000 0.969 78 G HN -0.360 8.082 8.290 -0.031 -0.171 0.484 79 A N 0.733 123.556 122.820 0.004 0.000 1.883 79 A HA -0.189 nan 4.320 nan 0.000 0.217 79 A C 1.989 179.584 177.584 0.018 0.000 1.186 79 A CA 2.793 54.826 52.037 -0.006 0.000 0.624 79 A CB -0.065 18.924 19.000 -0.019 0.000 0.822 79 A HN 0.406 8.556 8.150 0.000 0.000 0.444 80 E N -1.778 118.449 120.200 0.045 0.000 2.130 80 E HA -0.316 nan 4.350 nan 0.000 0.196 80 E C 1.943 178.601 176.600 0.098 0.000 0.998 80 E CA 2.994 59.436 56.400 0.069 0.000 0.806 80 E CB -1.089 28.677 29.700 0.111 0.000 0.738 80 E HN 0.594 8.980 8.360 0.043 0.000 0.459 81 D N -1.739 118.756 120.400 0.157 0.000 2.378 81 D HA -0.195 nan 4.640 nan 0.000 0.222 81 D C -0.305 176.115 176.300 0.200 0.000 0.980 81 D CA 1.018 55.173 54.000 0.259 0.000 0.907 81 D CB -0.967 39.995 40.800 0.270 0.000 0.899 81 D HN -0.606 7.695 8.370 0.130 0.147 0.527 82 A N -1.119 121.752 122.820 0.087 0.000 2.488 82 A HA -0.085 nan 4.320 nan 0.000 0.249 82 A C -1.641 175.925 177.584 -0.030 0.000 1.083 82 A CA 0.946 53.017 52.037 0.056 0.000 0.768 82 A CB 0.409 19.420 19.000 0.018 0.000 1.017 82 A HN -0.700 7.426 8.150 0.058 0.059 0.496 83 A N 3.683 126.463 122.820 -0.067 0.000 2.351 83 A HA 0.318 nan 4.320 nan 0.000 0.296 83 A C -1.932 175.468 177.584 -0.307 0.000 1.028 83 A CA 0.300 52.172 52.037 -0.274 0.000 0.575 83 A CB 1.580 20.248 19.000 -0.553 0.000 1.461 83 A HN -0.590 7.588 8.150 0.046 0.000 0.589 84 T N 0.881 115.175 114.554 -0.434 0.000 2.779 84 T HA 0.709 nan 4.350 nan 0.000 0.280 84 T C -1.286 173.050 174.700 -0.607 0.000 0.987 84 T CA -0.372 61.493 62.100 -0.391 0.000 0.966 84 T CB 0.832 69.506 68.868 -0.324 0.000 0.933 84 T HN -0.092 7.894 8.240 -0.423 0.000 0.442 85 Y N 5.287 125.437 120.300 -0.251 0.000 2.356 85 Y HA 0.329 nan 4.550 nan 0.000 0.334 85 Y C -0.703 175.213 175.900 0.028 0.000 0.958 85 Y CA -1.951 56.119 58.100 -0.051 0.000 1.196 85 Y CB 1.153 39.611 38.460 -0.003 0.000 1.137 85 Y HN 0.405 8.683 8.280 -0.003 0.000 0.485 86 Y N 2.929 123.537 120.300 0.514 0.000 2.334 86 Y HA 0.257 nan 4.550 nan 0.000 0.328 86 Y C -0.516 175.730 175.900 0.576 0.000 1.130 86 Y CA -0.914 57.495 58.100 0.514 0.000 1.163 86 Y CB 1.556 40.305 38.460 0.482 0.000 1.207 86 Y HN 0.362 8.889 8.280 0.585 0.104 0.471 87 C N 1.474 121.023 119.300 0.416 0.000 2.341 87 C HA 0.703 nan 4.460 nan 0.000 0.338 87 C C -1.567 173.420 174.990 -0.006 0.000 1.257 87 C CA -3.656 55.289 59.018 -0.123 0.000 1.883 87 C CB 1.340 28.710 27.740 -0.617 0.000 2.334 87 C HN 0.694 9.442 8.230 0.405 -0.275 0.524 88 Q N 2.745 122.469 119.800 -0.127 0.000 2.372 88 Q HA 0.664 nan 4.340 nan 0.000 0.273 88 Q C -2.369 173.488 176.000 -0.237 0.000 1.078 88 Q CA -1.322 54.301 55.803 -0.301 0.000 0.806 88 Q CB 4.349 32.854 28.738 -0.388 0.000 1.332 88 Q HN 1.042 9.081 8.270 -0.205 0.108 0.435 89 Q N 4.728 124.337 119.800 -0.319 0.000 2.340 89 Q HA 0.442 nan 4.340 nan 0.000 0.268 89 Q C -1.337 174.382 176.000 -0.468 0.000 1.031 89 Q CA -1.310 54.323 55.803 -0.283 0.000 0.804 89 Q CB 2.268 30.870 28.738 -0.226 0.000 1.286 89 Q HN 0.468 8.511 8.270 -0.378 0.000 0.448 90 R N 3.504 123.670 120.500 -0.556 0.000 2.476 90 R HA 0.202 nan 4.340 nan 0.000 0.276 90 R C 0.302 176.209 176.300 -0.654 0.000 0.941 90 R CA 0.420 55.795 56.100 -1.209 0.000 1.088 90 R CB 0.450 29.979 30.300 -1.286 0.000 1.216 90 R HN 0.541 8.642 8.270 -0.282 0.000 0.533 91 S N -1.288 114.238 115.700 -0.290 0.000 2.547 91 S HA -0.093 nan 4.470 nan 0.000 0.235 91 S C -0.014 174.580 174.600 -0.010 0.000 0.980 91 S CA 1.619 59.756 58.200 -0.105 0.000 0.941 91 S CB 0.180 63.345 63.200 -0.058 0.000 0.763 91 S HN -0.269 7.879 8.310 -0.266 0.003 0.532 92 G N -1.348 107.436 108.800 -0.026 0.000 2.695 92 G HA2 0.171 nan 3.960 nan 0.000 0.290 92 G HA3 0.171 nan 3.960 nan 0.000 0.290 92 G C -3.119 171.834 174.900 0.088 0.000 1.410 92 G CA 0.132 45.300 45.100 0.114 0.000 0.844 92 G HN -0.749 7.599 8.290 -0.122 -0.131 0.478 93 Y N -1.504 118.891 120.300 0.159 0.000 2.377 93 Y HA 0.337 nan 4.550 nan 0.000 0.339 93 Y C -0.850 175.077 175.900 0.045 0.000 1.011 93 Y CA -2.963 55.186 58.100 0.082 0.000 1.093 93 Y CB 1.256 39.709 38.460 -0.011 0.000 1.201 93 Y HN -0.118 8.418 8.280 0.427 0.000 0.455 94 P HA 0.282 nan 4.420 nan 0.000 0.282 94 P C -2.165 175.194 177.300 0.100 0.000 1.287 94 P CA -0.710 62.406 63.100 0.026 0.000 0.792 94 P CB 1.014 32.721 31.700 0.011 0.000 1.163 95 F N -2.724 117.141 119.950 -0.142 0.000 2.443 95 F HA 0.085 nan 4.527 nan 0.000 0.353 95 F C 0.381 176.117 175.800 -0.107 0.000 1.101 95 F CA -1.188 56.696 58.000 -0.192 0.000 1.226 95 F CB 0.559 39.414 39.000 -0.241 0.000 1.140 95 F HN 0.005 8.147 8.300 -0.263 0.000 0.557 96 T N -0.070 114.506 114.554 0.035 0.000 2.916 96 T HA 0.399 nan 4.350 nan 0.000 0.292 96 T C -2.173 172.464 174.700 -0.104 0.000 1.064 96 T CA -1.491 60.641 62.100 0.054 0.000 1.011 96 T CB 2.867 71.774 68.868 0.064 0.000 1.152 96 T HN 0.046 8.253 8.240 -0.056 0.000 0.510 97 F N -1.090 118.872 119.950 0.020 0.000 2.618 97 F HA 0.732 nan 4.527 nan 0.000 0.332 97 F C -0.310 175.542 175.800 0.087 0.000 1.061 97 F CA -1.551 56.476 58.000 0.045 0.000 0.974 97 F CB 3.792 42.792 39.000 -0.000 0.000 1.310 97 F HN 0.228 8.737 8.300 0.349 0.000 0.491 98 G N -1.635 107.391 108.800 0.376 0.000 2.528 98 G HA2 0.172 nan 3.960 nan 0.000 0.289 98 G HA3 0.172 nan 3.960 nan 0.000 0.289 98 G C -0.396 174.696 174.900 0.321 0.000 1.192 98 G CA -0.917 44.347 45.100 0.273 0.000 0.921 98 G HN 0.154 8.736 8.290 0.487 0.000 0.512 99 S N 0.466 116.295 115.700 0.216 0.000 2.382 99 S HA -0.257 nan 4.470 nan 0.000 0.228 99 S C -0.335 174.374 174.600 0.182 0.000 1.027 99 S CA 1.749 60.057 58.200 0.180 0.000 0.991 99 S CB 0.328 63.599 63.200 0.118 0.000 0.823 99 S HN 0.024 8.439 8.310 0.175 0.000 0.469 100 G N -2.069 106.802 108.800 0.118 0.000 2.576 100 G HA2 -0.153 nan 3.960 nan 0.000 0.686 100 G HA3 -0.153 nan 3.960 nan 0.000 0.686 100 G C -1.615 173.262 174.900 -0.039 0.000 1.242 100 G CA -0.677 44.345 45.100 -0.130 0.000 0.819 100 G HN -0.517 7.947 8.290 0.158 -0.079 0.655 101 T N 2.255 116.775 114.554 -0.056 0.000 2.906 101 T HA 0.198 nan 4.350 nan 0.000 0.302 101 T C -1.597 173.113 174.700 0.016 0.000 1.002 101 T CA -0.179 61.941 62.100 0.034 0.000 0.988 101 T CB 2.167 71.099 68.868 0.107 0.000 0.972 101 T HN -0.087 8.065 8.240 -0.146 0.000 0.447 102 K N 7.260 127.663 120.400 0.005 0.000 2.227 102 K HA 0.592 nan 4.320 nan 0.000 0.280 102 K C -1.964 174.666 176.600 0.050 0.000 1.041 102 K CA -0.945 55.344 56.287 0.003 0.000 0.905 102 K CB 1.337 33.833 32.500 -0.007 0.000 1.068 102 K HN 0.777 8.913 8.250 0.008 0.119 0.470 103 L N 6.793 128.062 121.223 0.076 0.000 2.307 103 L HA 0.581 nan 4.340 nan 0.000 0.284 103 L C -0.971 175.946 176.870 0.077 0.000 1.023 103 L CA -0.946 53.951 54.840 0.096 0.000 0.810 103 L CB 0.945 43.107 42.059 0.171 0.000 1.231 103 L HN 0.806 8.958 8.230 0.056 0.111 0.423 104 E N 2.436 122.686 120.200 0.084 0.000 2.317 104 E HA 0.487 nan 4.350 nan 0.000 0.270 104 E C -1.370 175.278 176.600 0.081 0.000 0.885 104 E CA -2.294 54.170 56.400 0.106 0.000 0.760 104 E CB 4.394 34.204 29.700 0.185 0.000 1.227 104 E HN 0.833 9.149 8.360 0.079 0.091 0.434 105 I N 1.992 122.585 120.570 0.038 0.000 2.371 105 I HA -0.048 nan 4.170 nan 0.000 0.290 105 I C -1.012 175.054 176.117 -0.086 0.000 1.028 105 I CA -0.245 61.034 61.300 -0.035 0.000 1.345 105 I CB 0.289 38.234 38.000 -0.093 0.000 1.407 105 I HN 0.027 8.555 8.210 0.031 -0.300 0.501 106 K N 8.986 129.340 120.400 -0.076 0.000 2.205 106 K HA 0.032 nan 4.320 nan 0.000 0.279 106 K C -1.638 174.770 176.600 -0.319 0.000 1.027 106 K CA -0.077 56.150 56.287 -0.101 0.000 0.932 106 K CB 1.114 33.634 32.500 0.033 0.000 1.032 106 K HN 0.447 8.546 8.250 -0.046 0.124 0.466 107 R N 1.341 121.441 120.500 -0.666 0.000 2.929 107 R HA 0.163 nan 4.340 nan 0.000 0.259 107 R C -2.107 174.059 176.300 -0.223 0.000 1.141 107 R CA -1.932 53.872 56.100 -0.494 0.000 0.991 107 R CB 2.021 31.965 30.300 -0.592 0.000 1.287 107 R HN -0.075 7.573 8.270 -1.036 0.000 0.450 108 A N -0.794 121.979 122.820 -0.079 0.000 2.450 108 A HA 0.050 nan 4.320 nan 0.000 0.255 108 A C -0.500 177.230 177.584 0.243 0.000 1.096 108 A CA -0.293 51.793 52.037 0.082 0.000 0.778 108 A CB 0.144 19.172 19.000 0.047 0.000 1.031 108 A HN 0.230 8.306 8.150 -0.123 0.000 0.494 109 D N 1.070 121.650 120.400 0.300 0.000 2.487 109 D HA -0.174 nan 4.640 nan 0.000 0.243 109 D C -1.152 175.316 176.300 0.280 0.000 1.154 109 D CA 1.271 55.477 54.000 0.344 0.000 0.876 109 D CB 0.475 41.405 40.800 0.216 0.000 1.161 109 D HN -0.057 8.451 8.370 0.230 0.000 0.478 110 A N 2.612 125.637 122.820 0.342 0.000 2.346 110 A HA 0.401 nan 4.320 nan 0.000 0.313 110 A C -2.477 175.273 177.584 0.277 0.000 1.140 110 A CA -1.992 50.199 52.037 0.256 0.000 0.826 110 A CB 3.684 22.817 19.000 0.221 0.000 1.332 110 A HN 0.593 8.901 8.150 0.447 0.110 0.457 111 A N -2.065 120.861 122.820 0.177 0.000 2.320 111 A HA 0.608 nan 4.320 nan 0.000 0.334 111 A C -2.454 175.161 177.584 0.051 0.000 1.147 111 A CA -3.406 48.695 52.037 0.107 0.000 0.820 111 A CB 0.504 19.563 19.000 0.098 0.000 1.218 111 A HN 0.143 8.382 8.150 0.147 0.000 0.482 112 P HA 0.089 nan 4.420 nan 0.000 0.276 112 P C -1.295 176.028 177.300 0.038 0.000 1.244 112 P CA -0.849 62.262 63.100 0.019 0.000 0.801 112 P CB 0.886 32.480 31.700 -0.178 0.000 1.006 113 T N 4.369 118.976 114.554 0.089 0.000 3.016 113 T HA 0.213 nan 4.350 nan 0.000 0.335 113 T C -0.047 174.704 174.700 0.085 0.000 1.176 113 T CA -0.011 62.134 62.100 0.075 0.000 0.987 113 T CB -0.431 68.489 68.868 0.087 0.000 1.073 113 T HN 0.259 8.467 8.240 0.141 0.117 0.547 114 V N 7.660 127.598 119.914 0.040 0.000 2.686 114 V HA 0.298 nan 4.120 nan 0.000 0.295 114 V C -0.961 175.155 176.094 0.036 0.000 1.055 114 V CA 0.003 62.321 62.300 0.030 0.000 1.050 114 V CB 0.285 32.086 31.823 -0.037 0.000 0.984 114 V HN 0.080 8.280 8.190 0.016 0.000 0.482 115 S N 4.218 119.954 115.700 0.060 0.000 2.548 115 S HA 0.321 nan 4.470 nan 0.000 0.276 115 S C -2.017 172.504 174.600 -0.131 0.000 1.129 115 S CA -0.570 57.611 58.200 -0.032 0.000 0.931 115 S CB 3.188 66.485 63.200 0.162 0.000 1.068 115 S HN 0.179 8.551 8.310 0.103 0.000 0.480 116 I N 3.560 123.919 120.570 -0.351 0.000 2.569 116 I HA 0.732 nan 4.170 nan 0.000 0.296 116 I C -1.744 173.998 176.117 -0.625 0.000 1.028 116 I CA -1.668 59.500 61.300 -0.219 0.000 1.082 116 I CB 2.977 41.017 38.000 0.068 0.000 1.264 116 I HN 0.048 7.998 8.210 -0.432 0.000 0.429 117 F N 5.925 125.766 119.950 -0.182 0.000 2.565 117 F HA 0.537 nan 4.527 nan 0.000 0.313 117 F C -2.409 173.156 175.800 -0.392 0.000 1.091 117 F CA -3.076 54.740 58.000 -0.307 0.000 0.915 117 F CB 2.776 41.615 39.000 -0.267 0.000 1.208 117 F HN 0.058 8.462 8.300 0.175 0.000 0.453 118 P HA 0.433 nan 4.420 nan 0.000 0.283 118 P C -2.481 174.672 177.300 -0.245 0.000 1.271 118 P CA -2.404 60.450 63.100 -0.410 0.000 0.841 118 P CB -0.411 30.960 31.700 -0.548 0.000 1.122 119 P HA 0.005 nan 4.420 nan 0.000 0.266 119 P C -0.894 176.295 177.300 -0.185 0.000 1.195 119 P CA 0.060 62.966 63.100 -0.324 0.000 0.768 119 P CB 0.571 31.951 31.700 -0.533 0.000 0.838 120 S N 3.789 119.410 115.700 -0.133 0.000 2.585 120 S HA 0.028 nan 4.470 nan 0.000 0.273 120 S C 1.636 176.197 174.600 -0.065 0.000 1.339 120 S CA -0.584 57.568 58.200 -0.079 0.000 1.028 120 S CB 1.484 64.644 63.200 -0.067 0.000 0.906 120 S HN 0.085 8.309 8.310 -0.143 0.000 0.528 121 S N 5.008 120.687 115.700 -0.035 0.000 2.383 121 S HA -0.406 nan 4.470 nan 0.000 0.229 121 S C 1.983 176.568 174.600 -0.024 0.000 1.030 121 S CA 3.806 61.995 58.200 -0.019 0.000 1.002 121 S CB -0.267 62.930 63.200 -0.005 0.000 0.829 121 S HN 0.747 9.041 8.310 -0.027 0.000 0.467 122 E N 0.946 121.128 120.200 -0.030 0.000 2.085 122 E HA -0.307 nan 4.350 nan 0.000 0.194 122 E C 1.889 178.466 176.600 -0.038 0.000 0.994 122 E CA 3.511 59.894 56.400 -0.029 0.000 0.801 122 E CB -0.635 29.047 29.700 -0.030 0.000 0.743 122 E HN 0.344 8.664 8.360 -0.031 0.022 0.453 123 Q N -0.353 119.413 119.800 -0.056 0.000 2.083 123 Q HA -0.240 nan 4.340 nan 0.000 0.198 123 Q C 2.395 178.354 176.000 -0.067 0.000 0.969 123 Q CA 2.887 58.648 55.803 -0.070 0.000 0.838 123 Q CB 0.046 28.723 28.738 -0.102 0.000 0.900 123 Q HN -0.669 7.466 8.270 -0.063 0.097 0.436 124 L N -1.495 119.688 121.223 -0.067 0.000 2.046 124 L HA -0.287 nan 4.340 nan 0.000 0.208 124 L C 2.872 179.734 176.870 -0.013 0.000 1.077 124 L CA 2.860 57.674 54.840 -0.042 0.000 0.747 124 L CB -0.562 41.486 42.059 -0.019 0.000 0.896 124 L HN 0.345 8.532 8.230 -0.073 0.000 0.432 125 T N -3.595 110.952 114.554 -0.012 0.000 2.915 125 T HA -0.183 nan 4.350 nan 0.000 0.269 125 T C 1.699 176.394 174.700 -0.008 0.000 1.071 125 T CA 2.772 64.869 62.100 -0.004 0.000 1.132 125 T CB -0.474 68.392 68.868 -0.004 0.000 0.878 125 T HN 0.313 8.435 8.240 -0.018 0.107 0.479 126 S N 1.321 117.011 115.700 -0.018 0.000 2.481 126 S HA -0.084 nan 4.470 nan 0.000 0.231 126 S C 0.758 175.348 174.600 -0.016 0.000 0.996 126 S CA 1.283 59.472 58.200 -0.019 0.000 0.942 126 S CB 0.605 63.789 63.200 -0.027 0.000 0.768 126 S HN -0.396 7.748 8.310 -0.025 0.152 0.520 127 G N -1.315 107.476 108.800 -0.014 0.000 2.211 127 G HA2 -0.239 nan 3.960 nan 0.000 0.201 127 G HA3 -0.239 nan 3.960 nan 0.000 0.201 127 G C -1.093 173.798 174.900 -0.014 0.000 0.997 127 G CA -0.154 44.941 45.100 -0.008 0.000 0.652 127 G HN -0.591 7.531 8.290 -0.016 0.159 0.500 128 G N -0.442 108.337 108.800 -0.035 0.000 2.714 128 G HA2 0.914 nan 3.960 nan 0.000 0.292 128 G HA3 0.914 nan 3.960 nan 0.000 0.292 128 G C -2.584 172.256 174.900 -0.101 0.000 1.308 128 G CA -1.187 43.881 45.100 -0.053 0.000 0.964 128 G HN -0.710 7.555 8.290 -0.041 0.000 0.484 129 A N -0.262 122.472 122.820 -0.144 0.000 2.456 129 A HA 0.421 nan 4.320 nan 0.000 0.288 129 A C -2.255 175.152 177.584 -0.294 0.000 1.042 129 A CA -0.435 51.435 52.037 -0.278 0.000 0.738 129 A CB 2.405 21.154 19.000 -0.419 0.000 1.266 129 A HN 0.568 8.650 8.150 -0.114 0.000 0.407 130 S N 2.659 118.180 115.700 -0.299 0.000 2.519 130 S HA 0.772 nan 4.470 nan 0.000 0.309 130 S C -0.758 173.663 174.600 -0.298 0.000 1.100 130 S CA -1.920 56.111 58.200 -0.281 0.000 1.059 130 S CB 1.875 64.954 63.200 -0.202 0.000 1.008 130 S HN -0.210 8.174 8.310 -0.285 -0.245 0.478 131 V N 5.956 125.668 119.914 -0.336 0.000 2.348 131 V HA 0.227 nan 4.120 nan 0.000 0.270 131 V C -1.093 174.915 176.094 -0.143 0.000 1.037 131 V CA -0.496 61.684 62.300 -0.200 0.000 0.872 131 V CB -0.040 31.700 31.823 -0.139 0.000 1.002 131 V HN 0.474 8.412 8.190 -0.419 0.000 0.464 132 V N 6.953 126.866 119.914 -0.003 0.000 2.743 132 V HA 0.563 nan 4.120 nan 0.000 0.301 132 V C -1.872 174.309 176.094 0.144 0.000 1.057 132 V CA -1.531 60.764 62.300 -0.009 0.000 1.006 132 V CB 1.767 33.421 31.823 -0.282 0.000 1.024 132 V HN -0.096 8.090 8.190 -0.008 0.000 0.473 133 c N 5.017 123.687 118.600 0.118 0.000 2.522 133 c HA 0.602 nan 4.570 nan 0.000 0.344 133 c C -1.803 172.346 174.090 0.099 0.000 1.104 133 c CA -1.559 54.826 56.329 0.093 0.000 1.317 133 c CB 0.867 43.451 42.510 0.123 0.000 1.896 133 c HN 0.534 8.846 8.230 0.138 0.000 0.443 134 F N 8.336 128.408 119.950 0.203 0.000 2.410 134 F HA 0.505 nan 4.527 nan 0.000 0.349 134 F C -1.418 174.433 175.800 0.085 0.000 1.117 134 F CA -2.814 55.267 58.000 0.135 0.000 1.104 134 F CB 1.200 40.305 39.000 0.175 0.000 1.122 134 F HN 0.518 8.858 8.300 0.067 0.000 0.483 135 L N 4.331 125.709 121.223 0.258 0.000 2.387 135 L HA 0.189 nan 4.340 nan 0.000 0.259 135 L C -1.302 175.749 176.870 0.301 0.000 1.050 135 L CA -0.989 53.949 54.840 0.163 0.000 0.922 135 L CB -0.351 41.699 42.059 -0.016 0.000 1.280 135 L HN 0.230 8.516 8.230 0.273 0.108 0.449 136 N N 4.248 123.091 118.700 0.238 0.000 2.515 136 N HA 0.250 nan 4.740 nan 0.000 0.279 136 N C -0.248 175.384 175.510 0.203 0.000 1.164 136 N CA -1.020 52.143 53.050 0.189 0.000 0.982 136 N CB 0.661 39.214 38.487 0.111 0.000 1.170 136 N HN 0.138 8.550 8.380 0.202 0.090 0.474 137 N N -1.638 117.112 118.700 0.083 0.000 2.650 137 N HA -0.454 nan 4.740 nan 0.000 0.272 137 N C -1.161 174.418 175.510 0.114 0.000 1.058 137 N CA 1.768 54.834 53.050 0.026 0.000 0.765 137 N CB -1.773 36.730 38.487 0.027 0.000 0.902 137 N HN 0.332 8.726 8.380 0.023 0.000 0.551 138 F N -4.612 115.387 119.950 0.082 0.000 2.579 138 F HA 0.536 nan 4.527 nan 0.000 0.324 138 F C -2.430 173.537 175.800 0.278 0.000 1.058 138 F CA -2.548 55.503 58.000 0.085 0.000 0.944 138 F CB 3.430 42.339 39.000 -0.152 0.000 1.245 138 F HN 0.057 8.072 8.300 -0.475 0.000 0.477 139 Y N -0.244 120.305 120.300 0.415 0.000 2.399 139 Y HA 0.406 nan 4.550 nan 0.000 0.327 139 Y C -2.802 173.384 175.900 0.476 0.000 1.111 139 Y CA -2.816 55.530 58.100 0.409 0.000 1.047 139 Y CB 2.729 41.299 38.460 0.184 0.000 1.259 139 Y HN 0.361 8.972 8.280 0.553 0.000 0.434 140 P HA 0.161 nan 4.420 nan 0.000 0.272 140 P C -1.301 176.150 177.300 0.252 0.000 1.230 140 P CA -0.289 62.576 63.100 -0.392 0.000 0.788 140 P CB 1.297 32.805 31.700 -0.320 0.000 0.949 141 K N -2.778 117.592 120.400 -0.050 0.000 2.280 141 K HA -0.281 nan 4.320 nan 0.000 0.202 141 K C -0.201 176.577 176.600 0.297 0.000 1.047 141 K CA 1.737 58.015 56.287 -0.014 0.000 0.942 141 K CB -0.200 31.742 32.500 -0.929 0.000 0.739 141 K HN 0.172 8.228 8.250 -0.324 0.000 0.457 142 D N 0.024 120.498 120.400 0.123 0.000 2.363 142 D HA -0.102 nan 4.640 nan 0.000 0.263 142 D C -1.507 174.943 176.300 0.249 0.000 1.258 142 D CA 1.874 55.944 54.000 0.118 0.000 0.907 142 D CB -0.295 40.502 40.800 -0.004 0.000 1.107 142 D HN -0.111 8.223 8.370 0.013 0.044 0.495 143 I N 2.927 123.671 120.570 0.290 0.000 2.722 143 I HA 0.146 nan 4.170 nan 0.000 0.292 143 I C -2.483 173.718 176.117 0.140 0.000 1.267 143 I CA -1.302 60.103 61.300 0.175 0.000 1.036 143 I CB 4.150 42.062 38.000 -0.146 0.000 1.281 143 I HN -0.326 8.101 8.210 0.363 0.000 0.423 144 N N 8.013 126.742 118.700 0.048 0.000 2.392 144 N HA 0.293 nan 4.740 nan 0.000 0.283 144 N C -2.275 173.206 175.510 -0.049 0.000 1.003 144 N CA -1.007 52.062 53.050 0.032 0.000 0.892 144 N CB 2.156 40.658 38.487 0.025 0.000 1.193 144 N HN -0.217 8.179 8.380 0.027 0.000 0.487 145 V N 3.969 123.844 119.914 -0.066 0.000 2.448 145 V HA 0.315 nan 4.120 nan 0.000 0.295 145 V C -1.042 174.974 176.094 -0.130 0.000 1.025 145 V CA -1.156 61.052 62.300 -0.155 0.000 0.859 145 V CB 1.162 32.862 31.823 -0.206 0.000 0.988 145 V HN 0.429 8.611 8.190 -0.014 0.000 0.431 146 K N 6.316 126.600 120.400 -0.193 0.000 2.270 146 K HA 0.468 nan 4.320 nan 0.000 0.255 146 K C -1.552 174.898 176.600 -0.250 0.000 0.936 146 K CA -1.400 54.814 56.287 -0.122 0.000 0.809 146 K CB 3.513 35.975 32.500 -0.064 0.000 1.131 146 K HN 0.496 8.606 8.250 -0.233 0.000 0.427 147 W N 2.466 123.763 121.300 -0.004 0.000 2.433 147 W HA 0.308 nan 4.660 nan 0.000 0.315 147 W C -0.590 175.921 176.519 -0.014 0.000 1.087 147 W CA -0.852 56.496 57.345 0.005 0.000 1.205 147 W CB 1.754 31.228 29.460 0.023 0.000 1.288 147 W HN 0.657 8.973 8.180 0.228 0.000 0.504 148 K N 3.093 123.607 120.400 0.190 0.000 2.397 148 K HA 0.704 nan 4.320 nan 0.000 0.253 148 K C -1.581 175.041 176.600 0.036 0.000 0.932 148 K CA -0.798 55.530 56.287 0.068 0.000 0.795 148 K CB 3.494 35.986 32.500 -0.013 0.000 1.159 148 K HN 1.186 9.459 8.250 0.205 0.100 0.424 149 I N 3.580 124.108 120.570 -0.070 0.000 2.411 149 I HA 0.195 nan 4.170 nan 0.000 0.284 149 I C -0.296 175.657 176.117 -0.273 0.000 1.012 149 I CA -0.675 60.456 61.300 -0.282 0.000 1.119 149 I CB 1.258 39.066 38.000 -0.320 0.000 1.261 149 I HN 0.863 8.916 8.210 -0.058 0.123 0.448 150 D N 9.704 129.933 120.400 -0.286 0.000 2.772 150 D HA -0.360 nan 4.640 nan 0.000 0.233 150 D C 0.255 176.494 176.300 -0.102 0.000 1.143 150 D CA 1.442 55.345 54.000 -0.162 0.000 0.700 150 D CB -2.195 38.569 40.800 -0.061 0.000 1.076 150 D HN 1.212 9.345 8.370 -0.395 0.000 0.430 151 G N -5.102 103.638 108.800 -0.101 0.000 2.148 151 G HA2 -0.482 nan 3.960 nan 0.000 0.254 151 G HA3 -0.482 nan 3.960 nan 0.000 0.254 151 G C -0.847 174.023 174.900 -0.050 0.000 0.981 151 G CA 0.223 45.284 45.100 -0.065 0.000 0.670 151 G HN 0.446 8.649 8.290 -0.125 0.012 0.528 152 S N 0.915 116.579 115.700 -0.061 0.000 2.498 152 S HA 0.206 nan 4.470 nan 0.000 0.317 152 S C -0.916 173.672 174.600 -0.021 0.000 1.090 152 S CA -0.951 57.223 58.200 -0.043 0.000 1.089 152 S CB 1.168 64.333 63.200 -0.059 0.000 0.997 152 S HN -0.259 7.858 8.310 -0.090 0.139 0.470 153 E N 7.711 127.913 120.200 0.004 0.000 2.351 153 E HA -0.165 nan 4.350 nan 0.000 0.266 153 E C -1.143 175.487 176.600 0.049 0.000 1.031 153 E CA 0.766 57.190 56.400 0.039 0.000 0.911 153 E CB 0.118 29.838 29.700 0.034 0.000 0.986 153 E HN 0.505 8.863 8.360 -0.002 0.000 0.446 154 R N 6.165 126.723 120.500 0.097 0.000 2.294 154 R HA 0.182 nan 4.340 nan 0.000 0.319 154 R C -0.143 176.214 176.300 0.096 0.000 0.984 154 R CA -1.291 54.852 56.100 0.071 0.000 0.861 154 R CB 0.828 31.162 30.300 0.056 0.000 1.104 154 R HN -0.053 8.313 8.270 0.160 0.000 0.451 155 Q N 5.101 124.936 119.800 0.059 0.000 2.387 155 Q HA -0.038 nan 4.340 nan 0.000 0.208 155 Q C -0.573 175.455 176.000 0.047 0.000 0.935 155 Q CA 1.293 57.136 55.803 0.065 0.000 0.891 155 Q CB 0.210 28.978 28.738 0.051 0.000 1.007 155 Q HN 0.414 8.707 8.270 0.038 0.000 0.548 156 N N 1.792 120.506 118.700 0.023 0.000 2.529 156 N HA -0.045 nan 4.740 nan 0.000 0.278 156 N C 0.543 176.043 175.510 -0.017 0.000 1.146 156 N CA 0.962 54.018 53.050 0.009 0.000 0.980 156 N CB -0.275 38.216 38.487 0.006 0.000 1.124 156 N HN -0.225 8.167 8.380 0.021 0.000 0.458 157 G N -1.266 107.519 108.800 -0.025 0.000 2.194 157 G HA2 -0.335 nan 3.960 nan 0.000 0.236 157 G HA3 -0.335 nan 3.960 nan 0.000 0.236 157 G C -0.726 174.115 174.900 -0.099 0.000 0.987 157 G CA -0.020 45.042 45.100 -0.062 0.000 0.635 157 G HN 0.336 8.621 8.290 -0.008 0.000 0.520 158 V N 2.131 122.007 119.914 -0.063 0.000 2.461 158 V HA 0.107 nan 4.120 nan 0.000 0.275 158 V C -0.928 175.178 176.094 0.019 0.000 1.047 158 V CA 0.348 62.620 62.300 -0.048 0.000 0.955 158 V CB -0.015 31.860 31.823 0.088 0.000 0.988 158 V HN -0.567 7.544 8.190 -0.020 0.067 0.471 159 L N 9.383 130.619 121.223 0.021 0.000 2.337 159 L HA 0.327 nan 4.340 nan 0.000 0.269 159 L C -1.341 175.573 176.870 0.073 0.000 1.018 159 L CA -0.759 54.109 54.840 0.047 0.000 0.876 159 L CB 1.787 43.859 42.059 0.021 0.000 1.236 159 L HN 0.281 8.387 8.230 -0.011 0.118 0.436 160 N N 6.643 125.393 118.700 0.083 0.000 2.493 160 N HA 0.353 nan 4.740 nan 0.000 0.275 160 N C -1.357 174.199 175.510 0.076 0.000 1.186 160 N CA 0.013 53.068 53.050 0.009 0.000 0.978 160 N CB 1.011 39.453 38.487 -0.075 0.000 1.184 160 N HN 0.366 8.810 8.380 0.106 0.000 0.487 161 S N 0.253 115.950 115.700 -0.004 0.000 2.392 161 S HA 0.097 nan 4.470 nan 0.000 0.246 161 S C -1.590 173.133 174.600 0.206 0.000 0.999 161 S CA -0.441 57.871 58.200 0.188 0.000 1.059 161 S CB 0.849 64.129 63.200 0.133 0.000 1.194 161 S HN -0.021 8.164 8.310 -0.207 0.000 0.421 162 W N 3.698 125.059 121.300 0.102 0.000 2.251 162 W HA 0.142 nan 4.660 nan 0.000 0.329 162 W C 0.200 176.764 176.519 0.075 0.000 1.234 162 W CA -0.689 56.722 57.345 0.110 0.000 1.228 162 W CB 1.085 30.602 29.460 0.094 0.000 1.135 162 W HN 0.045 8.848 8.180 1.039 0.000 0.576 163 T N -0.468 114.268 114.554 0.303 0.000 2.881 163 T HA 0.207 nan 4.350 nan 0.000 0.278 163 T C -0.589 174.239 174.700 0.212 0.000 0.982 163 T CA -1.271 60.936 62.100 0.178 0.000 0.989 163 T CB 0.680 69.598 68.868 0.084 0.000 1.058 163 T HN 0.061 8.484 8.240 0.305 0.000 0.529 164 D N -0.564 119.917 120.400 0.135 0.000 2.308 164 D HA -0.082 nan 4.640 nan 0.000 0.251 164 D C -0.469 175.886 176.300 0.091 0.000 1.127 164 D CA -0.688 53.395 54.000 0.140 0.000 0.876 164 D CB 0.189 41.030 40.800 0.068 0.000 1.176 164 D HN -0.048 8.375 8.370 0.089 0.000 0.446 165 Q N 1.461 121.324 119.800 0.105 0.000 3.130 165 Q HA -0.412 nan 4.340 nan 0.000 0.382 165 Q C -0.064 175.828 176.000 -0.180 0.000 1.060 165 Q CA 0.756 56.414 55.803 -0.243 0.000 1.211 165 Q CB 0.558 29.131 28.738 -0.275 0.000 1.041 165 Q HN 0.262 8.722 8.270 0.317 0.000 0.440 166 D N 5.640 125.903 120.400 -0.228 0.000 2.434 166 D HA -0.063 nan 4.640 nan 0.000 0.252 166 D C 1.344 177.567 176.300 -0.128 0.000 1.185 166 D CA 0.867 54.778 54.000 -0.149 0.000 0.886 166 D CB 1.383 42.094 40.800 -0.148 0.000 1.148 166 D HN 0.107 8.163 8.370 -0.330 0.116 0.483 167 S N 5.667 121.314 115.700 -0.088 0.000 2.419 167 S HA -0.241 nan 4.470 nan 0.000 0.235 167 S C 0.732 175.292 174.600 -0.067 0.000 1.019 167 S CA 2.638 60.795 58.200 -0.071 0.000 0.982 167 S CB 0.153 63.322 63.200 -0.052 0.000 0.789 167 S HN 0.375 8.639 8.310 -0.077 0.000 0.490 168 K N 1.160 121.519 120.400 -0.069 0.000 2.121 168 K HA 0.012 nan 4.320 nan 0.000 0.203 168 K C 1.393 177.950 176.600 -0.070 0.000 1.041 168 K CA 1.748 58.000 56.287 -0.059 0.000 0.969 168 K CB 0.981 33.453 32.500 -0.046 0.000 0.799 168 K HN -0.560 7.798 8.250 -0.072 -0.151 0.456 169 D N -4.161 116.187 120.400 -0.086 0.000 2.398 169 D HA 0.154 nan 4.640 nan 0.000 0.210 169 D C -0.232 175.983 176.300 -0.143 0.000 1.094 169 D CA -0.804 53.140 54.000 -0.094 0.000 0.839 169 D CB 0.852 41.610 40.800 -0.070 0.000 0.963 169 D HN -0.225 8.420 8.370 -0.089 -0.328 0.506 170 S N -2.927 112.667 115.700 -0.175 0.000 3.748 170 S HA -0.433 nan 4.470 nan 0.000 0.329 170 S C -1.016 173.377 174.600 -0.346 0.000 1.104 170 S CA 1.609 59.657 58.200 -0.253 0.000 0.954 170 S CB -1.358 61.692 63.200 -0.250 0.000 0.910 170 S HN 0.326 8.460 8.310 -0.152 0.085 0.494 171 T N -6.065 108.289 114.554 -0.334 0.000 2.924 171 T HA 0.543 nan 4.350 nan 0.000 0.291 171 T C -1.130 173.238 174.700 -0.554 0.000 1.045 171 T CA -1.922 59.955 62.100 -0.370 0.000 1.015 171 T CB 2.735 71.522 68.868 -0.134 0.000 1.103 171 T HN -0.807 7.443 8.240 -0.262 -0.168 0.496 172 Y N -0.431 119.681 120.300 -0.313 0.000 2.453 172 Y HA 0.580 nan 4.550 nan 0.000 0.326 172 Y C -0.780 174.644 175.900 -0.793 0.000 1.186 172 Y CA -2.339 55.497 58.100 -0.439 0.000 1.200 172 Y CB 2.175 40.413 38.460 -0.369 0.000 1.247 172 Y HN 0.660 8.692 8.280 -0.413 0.000 0.482 173 S N -0.983 114.594 115.700 -0.205 0.000 2.536 173 S HA 0.704 nan 4.470 nan 0.000 0.287 173 S C -1.872 172.818 174.600 0.149 0.000 1.101 173 S CA -1.033 57.141 58.200 -0.042 0.000 0.950 173 S CB 2.541 65.736 63.200 -0.009 0.000 1.056 173 S HN 0.003 8.318 8.310 0.008 0.000 0.481 174 M N 2.145 121.919 119.600 0.290 0.000 2.706 174 M HA 0.395 nan 4.480 nan 0.000 0.304 174 M C -1.586 174.748 176.300 0.056 0.000 1.217 174 M CA -1.481 53.819 55.300 0.001 0.000 0.922 174 M CB 4.132 36.615 32.600 -0.194 0.000 1.637 174 M HN 0.863 9.327 8.290 0.482 0.115 0.492 175 S N -0.413 115.282 115.700 -0.008 0.000 2.614 175 S HA 0.230 nan 4.470 nan 0.000 0.259 175 S C -1.921 172.745 174.600 0.110 0.000 1.118 175 S CA -0.451 57.863 58.200 0.190 0.000 1.065 175 S CB 0.963 64.304 63.200 0.235 0.000 1.121 175 S HN 0.046 8.242 8.310 -0.190 0.000 0.458 176 S N 5.996 121.799 115.700 0.172 0.000 2.437 176 S HA 0.349 nan 4.470 nan 0.000 0.305 176 S C -1.778 173.016 174.600 0.324 0.000 1.109 176 S CA -1.395 56.957 58.200 0.254 0.000 1.099 176 S CB 1.915 65.330 63.200 0.359 0.000 1.004 176 S HN 0.562 8.996 8.310 0.208 0.000 0.475 177 T N 8.908 123.544 114.554 0.137 0.000 2.892 177 T HA 0.371 nan 4.350 nan 0.000 0.311 177 T C -1.439 173.097 174.700 -0.273 0.000 1.033 177 T CA -0.290 61.779 62.100 -0.052 0.000 0.991 177 T CB 0.886 69.732 68.868 -0.037 0.000 0.981 177 T HN 0.046 8.246 8.240 0.112 0.108 0.457 178 L N 8.692 129.493 121.223 -0.702 0.000 2.305 178 L HA 0.455 nan 4.340 nan 0.000 0.281 178 L C -2.149 174.443 176.870 -0.463 0.000 1.085 178 L CA -1.167 53.203 54.840 -0.784 0.000 0.813 178 L CB 2.098 43.291 42.059 -1.444 0.000 1.157 178 L HN 0.238 7.917 8.230 -0.918 0.000 0.436 179 T N 8.306 122.688 114.554 -0.287 0.000 2.812 179 T HA 0.773 nan 4.350 nan 0.000 0.282 179 T C -0.989 173.629 174.700 -0.137 0.000 0.990 179 T CA -0.485 61.497 62.100 -0.197 0.000 0.960 179 T CB 0.921 69.707 68.868 -0.136 0.000 0.948 179 T HN -0.034 7.949 8.240 -0.250 0.106 0.438 180 L N 2.852 124.008 121.223 -0.111 0.000 2.322 180 L HA 0.759 nan 4.340 nan 0.000 0.252 180 L C -0.362 176.497 176.870 -0.019 0.000 1.055 180 L CA -2.439 52.378 54.840 -0.038 0.000 0.849 180 L CB 2.131 44.202 42.059 0.021 0.000 1.446 180 L HN 0.790 8.934 8.230 -0.144 0.000 0.416 181 T N -3.461 111.108 114.554 0.024 0.000 2.868 181 T HA 0.124 nan 4.350 nan 0.000 0.292 181 T C 0.990 175.732 174.700 0.069 0.000 1.028 181 T CA -0.648 61.471 62.100 0.031 0.000 1.059 181 T CB 0.442 69.335 68.868 0.041 0.000 0.991 181 T HN -0.164 8.360 8.240 0.041 -0.260 0.531 182 K N 2.619 123.052 120.400 0.055 0.000 2.103 182 K HA -0.497 nan 4.320 nan 0.000 0.207 182 K C 1.176 177.865 176.600 0.148 0.000 1.048 182 K CA 4.171 60.517 56.287 0.098 0.000 0.930 182 K CB -0.087 32.449 32.500 0.060 0.000 0.716 182 K HN -0.209 8.057 8.250 0.027 0.000 0.444 183 D N -1.470 118.991 120.400 0.102 0.000 2.084 183 D HA -0.228 nan 4.640 nan 0.000 0.194 183 D C 1.649 178.024 176.300 0.125 0.000 0.990 183 D CA 3.173 57.227 54.000 0.091 0.000 0.826 183 D CB -0.607 40.230 40.800 0.061 0.000 0.971 183 D HN 0.254 8.653 8.370 0.076 0.017 0.453 184 E N -0.828 119.466 120.200 0.157 0.000 2.085 184 E HA -0.301 nan 4.350 nan 0.000 0.194 184 E C 1.680 178.494 176.600 0.357 0.000 0.994 184 E CA 2.800 59.341 56.400 0.235 0.000 0.801 184 E CB 0.000 29.817 29.700 0.194 0.000 0.743 184 E HN -0.432 8.005 8.360 0.129 0.000 0.453 185 Y N -0.565 119.838 120.300 0.172 0.000 2.097 185 Y HA -0.410 nan 4.550 nan 0.000 0.282 185 Y C 0.593 176.629 175.900 0.226 0.000 1.152 185 Y CA 2.303 60.521 58.100 0.197 0.000 1.136 185 Y CB 0.641 39.129 38.460 0.048 0.000 0.975 185 Y HN -0.301 8.091 8.280 0.330 0.086 0.498 186 E N -1.181 119.082 120.200 0.105 0.000 1.852 186 E HA -0.048 nan 4.350 nan 0.000 0.276 186 E C -0.721 175.856 176.600 -0.039 0.000 1.163 186 E CA 1.022 57.410 56.400 -0.020 0.000 1.117 186 E CB -1.230 28.500 29.700 0.050 0.000 1.124 186 E HN -0.293 8.200 8.360 0.221 0.000 0.458 187 R N 1.139 121.577 120.500 -0.104 0.000 1.905 187 R HA 0.008 nan 4.340 nan 0.000 0.071 187 R C -0.929 175.101 176.300 -0.450 0.000 0.819 187 R CA 0.336 56.280 56.100 -0.259 0.000 2.878 187 R CB 2.011 32.134 30.300 -0.295 0.000 1.157 187 R HN 0.043 8.217 8.270 -0.097 0.038 0.526 188 H N -1.065 117.957 119.070 -0.080 0.000 2.569 188 H HA 0.366 nan 4.556 nan 0.000 0.357 188 H C -1.279 173.901 175.328 -0.247 0.000 1.153 188 H CA -0.449 55.486 56.048 -0.188 0.000 1.193 188 H CB 3.230 32.845 29.762 -0.246 0.000 1.602 188 H HN -0.439 7.854 8.280 0.022 0.000 0.523 189 N N 2.204 120.778 118.700 -0.209 0.000 2.606 189 N HA 0.105 nan 4.740 nan 0.000 0.208 189 N C -0.165 175.169 175.510 -0.294 0.000 1.046 189 N CA 1.392 54.336 53.050 -0.178 0.000 0.891 189 N CB 1.925 40.347 38.487 -0.108 0.000 1.344 189 N HN 0.272 8.911 8.380 -0.193 -0.374 0.437 190 S N 1.918 117.388 115.700 -0.383 0.000 2.411 190 S HA 0.296 nan 4.470 nan 0.000 0.294 190 S C -1.615 172.633 174.600 -0.586 0.000 1.115 190 S CA 0.806 58.783 58.200 -0.370 0.000 1.071 190 S CB 0.219 63.289 63.200 -0.217 0.000 0.967 190 S HN -0.594 7.761 8.310 -0.323 -0.239 0.488 191 Y N 7.312 127.353 120.300 -0.433 0.000 2.328 191 Y HA 0.403 nan 4.550 nan 0.000 0.337 191 Y C -1.433 174.366 175.900 -0.168 0.000 0.966 191 Y CA -1.002 56.925 58.100 -0.289 0.000 1.136 191 Y CB 2.044 40.226 38.460 -0.463 0.000 1.170 191 Y HN 0.692 8.663 8.280 -0.516 0.000 0.470 192 T N 4.919 119.519 114.554 0.077 0.000 2.886 192 T HA 0.694 nan 4.350 nan 0.000 0.292 192 T C -2.327 172.272 174.700 -0.169 0.000 1.012 192 T CA -0.617 61.468 62.100 -0.025 0.000 0.982 192 T CB 2.435 71.261 68.868 -0.070 0.000 1.018 192 T HN 0.958 9.273 8.240 0.125 0.000 0.451 193 c N 4.050 122.414 118.600 -0.392 0.000 2.364 193 c HA 0.998 nan 4.570 nan 0.000 0.324 193 c C -1.922 171.905 174.090 -0.439 0.000 1.234 193 c CA -3.397 52.466 56.329 -0.777 0.000 1.417 193 c CB 1.531 43.152 42.510 -1.481 0.000 2.101 193 c HN 0.649 8.720 8.230 -0.265 0.000 0.466 194 E N 2.125 122.115 120.200 -0.351 0.000 2.222 194 E HA 0.589 nan 4.350 nan 0.000 0.267 194 E C -1.765 174.713 176.600 -0.203 0.000 0.884 194 E CA -2.417 53.849 56.400 -0.223 0.000 0.764 194 E CB 2.944 32.555 29.700 -0.149 0.000 1.169 194 E HN 0.566 8.698 8.360 -0.380 0.000 0.413 195 A N 3.281 125.999 122.820 -0.171 0.000 2.294 195 A HA 0.532 nan 4.320 nan 0.000 0.316 195 A C -0.831 176.703 177.584 -0.084 0.000 1.359 195 A CA -1.232 50.712 52.037 -0.154 0.000 0.956 195 A CB 0.473 19.351 19.000 -0.203 0.000 1.155 195 A HN 0.618 8.674 8.150 -0.158 0.000 0.544 196 T N 9.122 123.640 114.554 -0.060 0.000 3.414 196 T HA 0.155 nan 4.350 nan 0.000 0.304 196 T C -0.878 173.829 174.700 0.012 0.000 1.241 196 T CA -0.126 61.960 62.100 -0.025 0.000 1.076 196 T CB -1.958 66.893 68.868 -0.028 0.000 1.134 196 T HN 0.544 8.652 8.240 -0.072 0.089 0.759 197 H N 5.797 124.809 119.070 -0.097 0.000 2.500 197 H HA 0.190 nan 4.556 nan 0.000 0.351 197 H C 0.873 176.173 175.328 -0.048 0.000 1.281 197 H CA -1.202 54.787 56.048 -0.097 0.000 1.368 197 H CB 2.189 31.866 29.762 -0.142 0.000 1.616 197 H HN -0.382 7.921 8.280 0.076 0.023 0.591 198 K N 2.317 122.247 120.400 -0.784 0.000 2.365 198 K HA -0.115 nan 4.320 nan 0.000 0.199 198 K C 0.786 177.225 176.600 -0.269 0.000 1.045 198 K CA 2.563 58.568 56.287 -0.470 0.000 0.962 198 K CB -0.012 32.210 32.500 -0.464 0.000 0.759 198 K HN 0.686 7.967 8.250 -1.615 0.000 0.469 199 T N -6.554 107.888 114.554 -0.187 0.000 3.081 199 T HA 0.059 nan 4.350 nan 0.000 0.250 199 T C 0.326 175.057 174.700 0.051 0.000 1.100 199 T CA -0.292 61.833 62.100 0.041 0.000 1.038 199 T CB -0.102 68.890 68.868 0.207 0.000 0.962 199 T HN 0.033 8.068 8.240 -0.284 0.034 0.516 200 S N 3.789 119.512 115.700 0.038 0.000 2.429 200 S HA 0.185 nan 4.470 nan 0.000 0.302 200 S C 0.440 175.039 174.600 -0.001 0.000 1.115 200 S CA -0.308 57.908 58.200 0.027 0.000 1.095 200 S CB 1.500 64.721 63.200 0.035 0.000 0.987 200 S HN -0.611 7.540 8.310 0.013 0.166 0.474 201 T N 0.135 114.688 114.554 -0.001 0.000 2.851 201 T HA -0.076 nan 4.350 nan 0.000 0.262 201 T C 0.218 174.912 174.700 -0.010 0.000 1.043 201 T CA 1.304 63.400 62.100 -0.008 0.000 1.140 201 T CB 0.211 69.076 68.868 -0.004 0.000 0.872 201 T HN 0.472 8.716 8.240 0.005 0.000 0.446 202 S N 0.752 116.447 115.700 -0.008 0.000 2.454 202 S HA 0.479 nan 4.470 nan 0.000 0.306 202 S C -2.290 172.302 174.600 -0.015 0.000 1.100 202 S CA -3.574 54.618 58.200 -0.013 0.000 1.087 202 S CB 1.187 64.380 63.200 -0.012 0.000 1.019 202 S HN -0.476 7.832 8.310 -0.003 0.000 0.480 203 P HA -0.076 nan 4.420 nan 0.000 0.264 203 P C -1.115 176.160 177.300 -0.041 0.000 1.183 203 P CA -0.172 62.908 63.100 -0.035 0.000 0.763 203 P CB 0.532 32.203 31.700 -0.048 0.000 0.807 204 I N 3.718 124.260 120.570 -0.047 0.000 2.494 204 I HA -0.131 nan 4.170 nan 0.000 0.289 204 I C -0.593 175.478 176.117 -0.076 0.000 1.106 204 I CA -0.353 60.915 61.300 -0.053 0.000 1.369 204 I CB -1.530 36.434 38.000 -0.059 0.000 1.410 204 I HN -0.090 8.092 8.210 -0.047 0.000 0.523 205 V N 8.827 128.702 119.914 -0.064 0.000 2.547 205 V HA 0.402 nan 4.120 nan 0.000 0.299 205 V C -0.938 175.117 176.094 -0.064 0.000 1.040 205 V CA -1.272 60.983 62.300 -0.076 0.000 0.913 205 V CB 1.692 33.478 31.823 -0.062 0.000 0.992 205 V HN 0.197 8.359 8.190 -0.047 0.000 0.449 206 K N 6.361 126.715 120.400 -0.077 0.000 2.507 206 K HA 0.412 nan 4.320 nan 0.000 0.251 206 K C -2.491 174.096 176.600 -0.021 0.000 0.943 206 K CA -0.836 55.423 56.287 -0.046 0.000 0.794 206 K CB 3.872 36.336 32.500 -0.061 0.000 1.188 206 K HN -0.039 8.145 8.250 -0.109 0.000 0.428 207 S N 2.999 118.717 115.700 0.031 0.000 2.588 207 S HA 0.800 nan 4.470 nan 0.000 0.275 207 S C -1.278 173.426 174.600 0.174 0.000 1.130 207 S CA -1.161 57.074 58.200 0.059 0.000 0.855 207 S CB 2.036 65.231 63.200 -0.008 0.000 1.116 207 S HN -0.002 8.329 8.310 0.035 0.000 0.472 208 F N -0.461 119.540 119.950 0.086 0.000 2.654 208 F HA 0.397 nan 4.527 nan 0.000 0.308 208 F C -3.360 172.525 175.800 0.142 0.000 1.108 208 F CA -1.281 56.773 58.000 0.091 0.000 0.957 208 F CB 2.377 41.426 39.000 0.082 0.000 1.309 208 F HN 0.619 8.869 8.300 -0.084 0.000 0.446 209 N N 3.973 122.806 118.700 0.221 0.000 2.424 209 N HA 0.342 nan 4.740 nan 0.000 0.271 209 N C -0.881 174.805 175.510 0.293 0.000 0.985 209 N CA -0.782 52.331 53.050 0.105 0.000 0.921 209 N CB 1.281 39.805 38.487 0.062 0.000 1.149 209 N HN 0.129 8.707 8.380 0.331 0.000 0.492 210 R N 5.283 125.923 120.500 0.233 0.000 2.178 210 R HA -0.521 nan 4.340 nan 0.000 0.257 210 R C 0.887 177.308 176.300 0.202 0.000 1.163 210 R CA 3.626 59.896 56.100 0.283 0.000 0.981 210 R CB 0.164 30.483 30.300 0.031 0.000 0.878 210 R HN 0.704 8.917 8.270 0.102 0.117 0.454 211 N N -3.299 115.476 118.700 0.124 0.000 2.499 211 N HA -0.020 nan 4.740 nan 0.000 0.182 211 N C -0.284 175.277 175.510 0.085 0.000 1.034 211 N CA 0.597 53.700 53.050 0.088 0.000 0.882 211 N CB 0.733 39.248 38.487 0.047 0.000 1.125 211 N HN -0.267 8.146 8.380 0.102 0.029 0.436 212 E N -1.043 119.207 120.200 0.084 0.000 2.321 212 E HA 0.249 nan 4.350 nan 0.000 0.281 212 E C -1.923 174.725 176.600 0.080 0.000 0.910 212 E CA -0.634 55.807 56.400 0.070 0.000 0.770 212 E CB 1.505 31.231 29.700 0.043 0.000 1.225 212 E HN -0.257 8.154 8.360 0.085 0.000 0.417 213 C N 0.000 119.349 119.300 0.082 0.000 2.653 213 C HA 0.000 nan 4.460 nan 0.000 0.325 213 C CA 0.000 59.068 59.018 0.083 0.000 1.963 213 C CB 0.000 27.808 27.740 0.113 0.000 2.134 213 C HN 0.000 8.273 8.230 0.071 0.000 0.568