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 3fyi_1_B DATA FIRST_RESID 30 DATA SEQUENCE LEIIGRPQPG GTGFQPSASP VATQIHWLDG FILVIIAAIT IFVTLLILYA DATA SEQUENCE VWRFHEKRNK VPARFTHNSP LEIAWTIVPI VILVAIGAFS LPVLFNQQEI DATA SEQUENCE PEADVTVKVT GYQWYWGYEY PDEEISFESY MIGSPATGGD NRMSPEVEQQ DATA SEQUENCE LIEAGYSRDE FLLATDTAMV VPVNKTVVVQ VTGADVIHSW TVPAFGVKQD DATA SEQUENCE AVPGRLAQLW FRAEREGIFF GQCSELCGIS HAYMPITVKV VSEEAYAAWL DATA SEQUENCE EQHHHH 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 30 L HA 0.000 nan 4.340 nan 0.000 0.249 30 L C 0.000 176.826 176.870 -0.073 0.000 1.165 30 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 30 L CB 0.000 42.016 42.059 -0.071 0.000 0.961 31 E N 2.708 122.855 120.200 -0.087 0.000 2.290 31 E HA 0.307 4.657 4.350 0.000 0.000 0.277 31 E C -0.687 175.801 176.600 -0.187 0.000 1.035 31 E CA -0.492 55.849 56.400 -0.098 0.000 0.873 31 E CB 0.909 30.563 29.700 -0.076 0.000 1.029 31 E HN 0.361 nan 8.360 nan 0.000 0.419 32 I N 6.746 127.238 120.570 -0.129 0.000 2.483 32 I HA -0.035 4.135 4.170 0.000 0.000 0.291 32 I C 0.868 176.866 176.117 -0.199 0.000 1.112 32 I CA 0.349 61.546 61.300 -0.170 0.000 1.350 32 I CB 0.254 38.271 38.000 0.028 0.000 1.419 32 I HN 0.625 nan 8.210 nan 0.000 0.523 33 I N 4.407 124.738 120.570 -0.399 0.000 3.366 33 I HA 0.156 4.326 4.170 0.000 0.000 0.267 33 I C 1.708 177.751 176.117 -0.123 0.000 1.149 33 I CA 0.129 61.276 61.300 -0.254 0.000 1.436 33 I CB -0.018 37.824 38.000 -0.263 0.000 1.379 33 I HN 0.603 nan 8.210 nan 0.000 0.460 34 G N 4.507 113.178 108.800 -0.215 0.000 2.865 34 G HA2 0.365 4.326 3.960 0.000 0.000 0.292 34 G HA3 0.365 4.326 3.960 0.000 0.000 0.292 34 G C -0.040 174.883 174.900 0.037 0.000 0.800 34 G CA -0.106 45.011 45.100 0.028 0.000 1.838 34 G HN 0.199 nan 8.290 nan 0.000 0.535 35 R N 1.815 122.366 120.500 0.084 0.000 2.680 35 R HA 0.510 4.850 4.340 0.000 0.000 0.269 35 R C -3.389 172.950 176.300 0.065 0.000 1.026 35 R CA -1.716 54.469 56.100 0.141 0.000 0.889 35 R CB 1.361 31.787 30.300 0.210 0.000 1.241 35 R HN 0.101 nan 8.270 nan 0.000 0.463 36 P HA 0.172 nan 4.420 nan 0.000 0.274 36 P C -1.052 176.254 177.300 0.011 0.000 1.231 36 P CA -0.229 62.877 63.100 0.009 0.000 0.790 36 P CB 0.961 32.650 31.700 -0.018 0.000 0.951 37 Q N 1.692 121.496 119.800 0.006 0.000 2.345 37 Q HA 0.450 4.790 4.340 0.000 0.000 0.268 37 Q C -2.222 173.776 176.000 -0.004 0.000 1.054 37 Q CA -2.031 53.776 55.803 0.007 0.000 0.835 37 Q CB 0.763 29.509 28.738 0.013 0.000 1.339 37 Q HN 0.351 nan 8.270 nan 0.000 0.447 38 P HA 0.003 nan 4.420 nan 0.000 0.261 38 P C 0.421 177.714 177.300 -0.011 0.000 1.183 38 P CA 0.843 63.939 63.100 -0.006 0.000 0.761 38 P CB 0.273 31.972 31.700 -0.001 0.000 0.785 39 G N 2.359 111.149 108.800 -0.017 0.000 2.155 39 G HA2 -0.188 3.772 3.960 0.000 0.000 0.257 39 G HA3 -0.188 3.772 3.960 0.000 0.000 0.257 39 G C 0.662 175.545 174.900 -0.028 0.000 0.983 39 G CA -0.146 44.941 45.100 -0.021 0.000 0.676 39 G HN 0.919 nan 8.290 nan 0.000 0.528 40 G N -0.816 107.966 108.800 -0.030 0.000 2.491 40 G HA2 0.519 4.479 3.960 0.000 0.000 0.238 40 G HA3 0.519 4.479 3.960 0.000 0.000 0.238 40 G C 1.017 175.881 174.900 -0.061 0.000 1.277 40 G CA 1.108 46.185 45.100 -0.038 0.000 0.851 40 G HN 1.310 nan 8.290 nan 0.000 0.573 41 T N -1.122 113.386 114.554 -0.076 0.000 3.009 41 T HA 0.396 4.746 4.350 0.000 0.000 0.267 41 T C 1.001 175.602 174.700 -0.164 0.000 0.942 41 T CA 0.520 62.556 62.100 -0.106 0.000 0.883 41 T CB 0.541 69.358 68.868 -0.085 0.000 1.192 41 T HN 0.833 nan 8.240 nan 0.000 0.524 42 G N 0.561 109.271 108.800 -0.149 0.000 2.705 42 G HA2 0.617 4.578 3.960 0.000 0.000 0.299 42 G HA3 0.617 4.578 3.960 0.000 0.000 0.299 42 G C -0.799 173.950 174.900 -0.251 0.000 1.315 42 G CA -1.056 43.917 45.100 -0.210 0.000 1.045 42 G HN 0.176 nan 8.290 nan 0.000 0.517 43 F N -0.026 119.815 119.950 -0.182 0.000 2.535 43 F HA 0.176 4.703 4.527 0.000 0.000 0.332 43 F C 1.554 177.298 175.800 -0.095 0.000 1.208 43 F CA 0.239 58.109 58.000 -0.217 0.000 1.330 43 F CB 0.494 39.132 39.000 -0.603 0.000 1.167 43 F HN 0.258 nan 8.300 nan 0.000 0.597 44 Q N 1.827 121.753 119.800 0.209 0.000 2.421 44 Q HA 0.146 4.486 4.340 0.000 0.000 0.255 44 Q C -2.138 174.016 176.000 0.256 0.000 1.013 44 Q CA -1.694 54.209 55.803 0.167 0.000 0.895 44 Q CB 0.019 28.829 28.738 0.121 0.000 1.271 44 Q HN 0.219 nan 8.270 nan 0.000 0.460 45 P HA -0.093 nan 4.420 nan 0.000 0.266 45 P C -0.750 176.674 177.300 0.208 0.000 1.193 45 P CA 0.237 63.475 63.100 0.230 0.000 0.770 45 P CB 0.578 32.375 31.700 0.162 0.000 0.836 46 S N 1.705 117.474 115.700 0.114 0.000 2.548 46 S HA 0.478 4.949 4.470 0.000 0.000 0.277 46 S C 0.557 175.151 174.600 -0.010 0.000 1.315 46 S CA 0.070 58.198 58.200 -0.119 0.000 1.050 46 S CB -0.300 62.677 63.200 -0.372 0.000 0.918 46 S HN 0.463 nan 8.310 nan 0.000 0.497 47 A N 3.314 126.115 122.820 -0.032 0.000 2.630 47 A HA 0.532 4.852 4.320 0.000 0.000 0.287 47 A C 0.211 177.741 177.584 -0.090 0.000 1.040 47 A CA 0.065 52.088 52.037 -0.022 0.000 0.971 47 A CB -0.191 18.754 19.000 -0.092 0.000 1.241 47 A HN 1.146 nan 8.150 nan 0.000 0.558 48 S N -1.334 114.301 115.700 -0.108 0.000 2.588 48 S HA 0.662 5.132 4.470 0.000 0.000 0.275 48 S C -2.550 171.968 174.600 -0.136 0.000 1.130 48 S CA -0.960 57.153 58.200 -0.145 0.000 0.855 48 S CB 1.968 65.046 63.200 -0.202 0.000 1.116 48 S HN -0.093 nan 8.310 nan 0.000 0.472 49 P HA -0.029 nan 4.420 nan 0.000 0.218 49 P C 1.530 178.772 177.300 -0.097 0.000 1.149 49 P CA 0.683 63.742 63.100 -0.068 0.000 0.817 49 P CB -0.144 31.568 31.700 0.019 0.000 0.785 50 V N 0.973 120.788 119.914 -0.165 0.000 2.295 50 V HA -0.224 3.896 4.120 0.000 0.000 0.246 50 V C 2.842 178.836 176.094 -0.166 0.000 1.049 50 V CA 2.250 64.444 62.300 -0.177 0.000 1.024 50 V CB -1.629 29.990 31.823 -0.340 0.000 0.648 50 V HN 0.102 nan 8.190 nan 0.000 0.447 51 A N -0.517 122.176 122.820 -0.211 0.000 1.902 51 A HA -0.247 4.074 4.320 0.000 0.000 0.217 51 A C 2.392 179.703 177.584 -0.454 0.000 1.181 51 A CA 2.554 54.415 52.037 -0.292 0.000 0.623 51 A CB -1.050 17.774 19.000 -0.293 0.000 0.818 51 A HN 0.495 nan 8.150 nan 0.000 0.443 52 T N 0.169 114.512 114.554 -0.351 0.000 2.699 52 T HA -0.220 4.130 4.350 0.000 0.000 0.268 52 T C 2.044 176.700 174.700 -0.073 0.000 1.036 52 T CA 1.885 63.833 62.100 -0.253 0.000 1.147 52 T CB -0.312 68.473 68.868 -0.139 0.000 0.862 52 T HN 0.641 nan 8.240 nan 0.000 0.446 53 Q N -0.029 119.744 119.800 -0.046 0.000 2.124 53 Q HA 0.000 4.340 4.340 0.000 0.000 0.202 53 Q C 2.361 178.433 176.000 0.119 0.000 0.977 53 Q CA 1.086 56.921 55.803 0.053 0.000 0.850 53 Q CB -0.323 28.433 28.738 0.030 0.000 0.901 53 Q HN 0.543 nan 8.270 nan 0.000 0.429 54 I N -0.142 120.438 120.570 0.017 0.000 2.202 54 I HA -0.280 3.890 4.170 0.000 0.000 0.242 54 I C 2.086 178.188 176.117 -0.024 0.000 1.091 54 I CA 1.237 62.533 61.300 -0.006 0.000 1.368 54 I CB -0.407 37.536 38.000 -0.095 0.000 1.058 54 I HN 0.308 nan 8.210 nan 0.000 0.410 55 H N -1.294 117.610 119.070 -0.276 0.000 2.352 55 H HA -0.265 4.291 4.556 0.000 0.000 0.299 55 H C 2.055 177.407 175.328 0.041 0.000 1.097 55 H CA 1.734 57.640 56.048 -0.237 0.000 1.311 55 H CB -0.139 29.546 29.762 -0.130 0.000 1.377 55 H HN 0.487 nan 8.280 nan 0.000 0.504 56 W N 1.334 122.677 121.300 0.073 0.000 2.407 56 W HA -0.143 4.517 4.660 0.000 0.000 0.305 56 W C 2.267 178.823 176.519 0.062 0.000 1.196 56 W CA 0.575 57.948 57.345 0.047 0.000 1.311 56 W CB -0.389 29.065 29.460 -0.010 0.000 1.135 56 W HN 0.043 nan 8.180 nan 0.000 0.514 57 L N 1.178 122.584 121.223 0.305 0.000 2.046 57 L HA -0.216 4.124 4.340 0.000 0.000 0.208 57 L C 2.185 179.108 176.870 0.088 0.000 1.077 57 L CA 2.621 57.574 54.840 0.188 0.000 0.747 57 L CB -1.334 40.899 42.059 0.291 0.000 0.896 57 L HN 0.142 nan 8.230 nan 0.000 0.432 58 D N -1.111 119.356 120.400 0.111 0.000 2.117 58 D HA -0.166 4.474 4.640 0.000 0.000 0.197 58 D C 1.983 178.319 176.300 0.060 0.000 0.987 58 D CA 1.287 55.373 54.000 0.144 0.000 0.829 58 D CB 0.013 41.018 40.800 0.341 0.000 0.961 58 D HN 0.467 nan 8.370 nan 0.000 0.460 59 G N 0.032 108.837 108.800 0.009 0.000 2.422 59 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 59 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 59 G C 1.531 176.323 174.900 -0.180 0.000 1.146 59 G CA 0.532 45.585 45.100 -0.078 0.000 0.769 59 G HN 0.386 nan 8.290 nan 0.000 0.547 60 F N 1.175 120.830 119.950 -0.491 0.000 2.084 60 F HA 0.028 4.556 4.527 0.000 0.000 0.296 60 F C 2.505 178.135 175.800 -0.285 0.000 1.111 60 F CA 1.267 58.936 58.000 -0.551 0.000 1.224 60 F CB -0.061 38.373 39.000 -0.944 0.000 0.991 60 F HN 0.078 nan 8.300 nan 0.000 0.471 61 I N 0.105 120.518 120.570 -0.263 0.000 2.286 61 I HA -0.276 3.894 4.170 0.000 0.000 0.248 61 I C 2.292 178.283 176.117 -0.210 0.000 1.115 61 I CA 0.832 61.980 61.300 -0.253 0.000 1.392 61 I CB -0.593 37.377 38.000 -0.050 0.000 1.065 61 I HN 0.282 nan 8.210 nan 0.000 0.418 62 L N 0.683 121.818 121.223 -0.146 0.000 2.012 62 L HA -0.175 4.165 4.340 0.000 0.000 0.210 62 L C 2.491 179.274 176.870 -0.145 0.000 1.073 62 L CA 1.796 56.567 54.840 -0.116 0.000 0.748 62 L CB -0.547 41.465 42.059 -0.079 0.000 0.891 62 L HN -0.015 nan 8.230 nan 0.000 0.431 63 V N 0.022 119.823 119.914 -0.188 0.000 2.252 63 V HA -0.373 3.747 4.120 0.000 0.000 0.249 63 V C 2.520 178.497 176.094 -0.196 0.000 1.056 63 V CA 2.437 64.628 62.300 -0.182 0.000 1.022 63 V CB -0.604 31.097 31.823 -0.202 0.000 0.641 63 V HN 0.451 nan 8.190 nan 0.000 0.445 64 I N 0.340 120.738 120.570 -0.287 0.000 2.127 64 I HA -0.282 3.888 4.170 0.000 0.000 0.241 64 I C 2.379 178.405 176.117 -0.152 0.000 1.075 64 I CA 2.471 63.618 61.300 -0.254 0.000 1.334 64 I CB -0.459 37.328 38.000 -0.355 0.000 1.040 64 I HN 0.416 nan 8.210 nan 0.000 0.405 65 I N -0.775 119.716 120.570 -0.133 0.000 2.439 65 I HA -0.099 4.071 4.170 0.000 0.000 0.251 65 I C 2.624 178.708 176.117 -0.056 0.000 1.139 65 I CA 1.411 62.664 61.300 -0.078 0.000 1.438 65 I CB -0.570 37.391 38.000 -0.064 0.000 1.085 65 I HN 0.050 nan 8.210 nan 0.000 0.427 66 A N 1.700 124.480 122.820 -0.067 0.000 1.902 66 A HA 0.012 4.332 4.320 0.000 0.000 0.217 66 A C 2.610 180.178 177.584 -0.026 0.000 1.181 66 A CA 1.842 53.851 52.037 -0.046 0.000 0.623 66 A CB -1.014 17.953 19.000 -0.055 0.000 0.818 66 A HN 0.594 nan 8.150 nan 0.000 0.443 67 A N 0.210 123.003 122.820 -0.044 0.000 1.865 67 A HA -0.147 4.173 4.320 0.000 0.000 0.217 67 A C 2.129 179.729 177.584 0.027 0.000 1.191 67 A CA 1.654 53.675 52.037 -0.027 0.000 0.623 67 A CB -0.723 18.229 19.000 -0.079 0.000 0.826 67 A HN 0.500 nan 8.150 nan 0.000 0.444 68 I N -0.439 120.136 120.570 0.009 0.000 2.151 68 I HA -0.277 3.893 4.170 0.000 0.000 0.243 68 I C 2.649 178.836 176.117 0.117 0.000 1.080 68 I CA 1.937 63.282 61.300 0.075 0.000 1.339 68 I CB -0.739 37.276 38.000 0.025 0.000 1.039 68 I HN 0.295 nan 8.210 nan 0.000 0.409 69 T N 1.085 115.670 114.554 0.052 0.000 2.708 69 T HA -0.116 4.234 4.350 0.000 0.000 0.266 69 T C 1.907 176.635 174.700 0.047 0.000 1.037 69 T CA 1.427 63.548 62.100 0.035 0.000 1.146 69 T CB -0.305 68.566 68.868 0.004 0.000 0.865 69 T HN 0.229 nan 8.240 nan 0.000 0.435 70 I N 0.301 120.905 120.570 0.057 0.000 2.226 70 I HA -0.126 4.044 4.170 0.000 0.000 0.245 70 I C 2.088 178.268 176.117 0.105 0.000 1.100 70 I CA 1.341 62.676 61.300 0.060 0.000 1.374 70 I CB -0.427 37.601 38.000 0.048 0.000 1.057 70 I HN 0.169 nan 8.210 nan 0.000 0.413 71 F N 1.158 121.099 119.950 -0.015 0.000 2.043 71 F HA -0.289 4.238 4.527 0.000 0.000 0.297 71 F C 2.486 178.290 175.800 0.007 0.000 1.121 71 F CA 1.878 59.874 58.000 -0.005 0.000 1.199 71 F CB -0.190 38.805 39.000 -0.008 0.000 0.968 71 F HN -0.246 nan 8.300 nan 0.000 0.478 72 V N 0.083 119.968 119.914 -0.048 0.000 2.332 72 V HA -0.336 3.784 4.120 0.000 0.000 0.248 72 V C 2.255 178.281 176.094 -0.113 0.000 1.055 72 V CA 2.423 64.633 62.300 -0.149 0.000 1.038 72 V CB -1.026 30.775 31.823 -0.037 0.000 0.651 72 V HN 0.494 nan 8.190 nan 0.000 0.450 73 T N 0.411 114.937 114.554 -0.047 0.000 2.708 73 T HA -0.127 4.223 4.350 0.000 0.000 0.266 73 T C 1.886 176.572 174.700 -0.024 0.000 1.037 73 T CA 1.539 63.623 62.100 -0.026 0.000 1.146 73 T CB -0.307 68.557 68.868 -0.007 0.000 0.865 73 T HN 0.307 nan 8.240 nan 0.000 0.435 74 L N 0.397 121.600 121.223 -0.033 0.000 2.083 74 L HA -0.045 4.296 4.340 0.000 0.000 0.209 74 L C 2.533 179.398 176.870 -0.008 0.000 1.083 74 L CA 1.037 55.868 54.840 -0.015 0.000 0.752 74 L CB -0.670 41.383 42.059 -0.011 0.000 0.899 74 L HN 0.247 nan 8.230 nan 0.000 0.433 75 L N -0.381 120.767 121.223 -0.124 0.000 2.017 75 L HA -0.253 4.087 4.340 0.000 0.000 0.208 75 L C 2.516 179.421 176.870 0.057 0.000 1.073 75 L CA 1.472 56.261 54.840 -0.085 0.000 0.745 75 L CB -0.379 41.498 42.059 -0.304 0.000 0.894 75 L HN 0.214 nan 8.230 nan 0.000 0.432 76 I N -0.406 120.171 120.570 0.012 0.000 2.179 76 I HA -0.328 3.842 4.170 0.000 0.000 0.242 76 I C 2.416 178.588 176.117 0.093 0.000 1.088 76 I CA 1.393 62.721 61.300 0.047 0.000 1.357 76 I CB -0.221 37.786 38.000 0.012 0.000 1.051 76 I HN 0.195 nan 8.210 nan 0.000 0.409 77 L N -0.800 120.475 121.223 0.086 0.000 2.056 77 L HA -0.247 4.093 4.340 0.000 0.000 0.207 77 L C 2.668 179.638 176.870 0.166 0.000 1.078 77 L CA 1.513 56.414 54.840 0.102 0.000 0.749 77 L CB -0.802 41.294 42.059 0.062 0.000 0.901 77 L HN 0.260 nan 8.230 nan 0.000 0.433 78 Y N 0.884 121.231 120.300 0.078 0.000 2.114 78 Y HA -0.316 4.234 4.550 0.000 0.000 0.284 78 Y C 2.580 178.615 175.900 0.225 0.000 1.143 78 Y CA 1.612 59.795 58.100 0.138 0.000 1.135 78 Y CB -0.261 38.249 38.460 0.083 0.000 0.980 78 Y HN 0.099 nan 8.280 nan 0.000 0.499 79 A N -0.482 122.483 122.820 0.241 0.000 1.917 79 A HA -0.224 4.096 4.320 0.000 0.000 0.219 79 A C 2.304 180.009 177.584 0.201 0.000 1.182 79 A CA 2.255 54.474 52.037 0.302 0.000 0.633 79 A CB -1.406 17.787 19.000 0.322 0.000 0.819 79 A HN 0.395 nan 8.150 nan 0.000 0.448 80 V N -2.395 117.607 119.914 0.146 0.000 2.453 80 V HA -0.211 3.909 4.120 0.000 0.000 0.247 80 V C 2.094 178.260 176.094 0.120 0.000 1.048 80 V CA 1.764 64.145 62.300 0.136 0.000 1.049 80 V CB -0.731 31.167 31.823 0.125 0.000 0.672 80 V HN 0.878 nan 8.190 nan 0.000 0.457 81 W N 1.317 122.546 121.300 -0.118 0.000 2.408 81 W HA -0.159 4.501 4.660 0.000 0.000 0.311 81 W C 2.653 178.997 176.519 -0.293 0.000 1.190 81 W CA 1.791 59.026 57.345 -0.184 0.000 1.321 81 W CB -0.190 29.152 29.460 -0.196 0.000 1.143 81 W HN 0.046 nan 8.180 nan 0.000 0.501 82 R N -0.196 119.962 120.500 -0.570 0.000 2.092 82 R HA -0.080 4.260 4.340 0.000 0.000 0.231 82 R C 1.207 176.909 176.300 -0.997 0.000 1.119 82 R CA 1.671 57.102 56.100 -1.116 0.000 0.970 82 R CB -1.039 28.387 30.300 -1.457 0.000 0.864 82 R HN 0.238 nan 8.270 nan 0.000 0.440 83 F N -0.202 119.616 119.950 -0.220 0.000 2.668 83 F HA 0.274 4.801 4.527 0.000 0.000 0.301 83 F C 0.479 176.217 175.800 -0.103 0.000 1.106 83 F CA -0.768 57.153 58.000 -0.132 0.000 1.289 83 F CB -0.465 38.492 39.000 -0.072 0.000 1.006 83 F HN 0.030 nan 8.300 nan 0.000 0.535 84 H N 2.599 121.605 119.070 -0.106 0.000 3.038 84 H HA -0.052 4.505 4.556 0.000 0.000 0.338 84 H C 1.394 176.672 175.328 -0.083 0.000 1.041 84 H CA 1.073 57.064 56.048 -0.094 0.000 1.394 84 H CB 0.954 30.624 29.762 -0.153 0.000 1.357 84 H HN 0.558 nan 8.280 nan 0.000 0.600 85 E N 3.852 123.766 120.200 -0.475 0.000 2.209 85 E HA -0.190 4.161 4.350 0.000 0.000 0.196 85 E C 1.140 177.699 176.600 -0.069 0.000 0.993 85 E CA 0.938 57.194 56.400 -0.240 0.000 0.819 85 E CB 0.115 29.647 29.700 -0.281 0.000 0.745 85 E HN 0.471 nan 8.360 nan 0.000 0.477 86 K N 0.538 121.006 120.400 0.114 0.000 2.217 86 K HA -0.055 4.266 4.320 0.000 0.000 0.202 86 K C 2.105 178.710 176.600 0.008 0.000 1.051 86 K CA 0.968 57.319 56.287 0.107 0.000 0.952 86 K CB -0.027 32.571 32.500 0.164 0.000 0.736 86 K HN 0.212 nan 8.250 nan 0.000 0.453 87 R N 0.455 120.938 120.500 -0.028 0.000 2.195 87 R HA 0.042 4.382 4.340 0.000 0.000 0.197 87 R C -0.019 176.214 176.300 -0.112 0.000 0.990 87 R CA 0.334 56.347 56.100 -0.145 0.000 1.048 87 R CB 0.343 30.444 30.300 -0.331 0.000 0.997 87 R HN -0.063 nan 8.270 nan 0.000 0.502 88 N N 0.857 119.522 118.700 -0.058 0.000 2.623 88 N HA 0.146 4.886 4.740 0.000 0.000 0.256 88 N C -0.520 174.989 175.510 -0.001 0.000 1.045 88 N CA -0.286 52.766 53.050 0.004 0.000 0.863 88 N CB 1.323 39.880 38.487 0.118 0.000 1.182 88 N HN 0.010 nan 8.380 nan 0.000 0.523 89 K N 0.572 120.966 120.400 -0.010 0.000 2.243 89 K HA 0.133 4.454 4.320 0.000 0.000 0.201 89 K C -0.146 176.444 176.600 -0.017 0.000 1.051 89 K CA 0.652 56.928 56.287 -0.020 0.000 0.970 89 K CB 0.524 33.013 32.500 -0.018 0.000 0.755 89 K HN 0.198 nan 8.250 nan 0.000 0.465 90 V N 4.272 124.183 119.914 -0.004 0.000 2.357 90 V HA 0.204 4.324 4.120 0.000 0.000 0.284 90 V C -2.214 173.876 176.094 -0.007 0.000 1.018 90 V CA -1.973 60.323 62.300 -0.008 0.000 0.841 90 V CB 1.119 32.942 31.823 0.000 0.000 0.991 90 V HN 0.119 nan 8.190 nan 0.000 0.437 91 P HA 0.418 nan 4.420 nan 0.000 0.275 91 P C -0.153 177.107 177.300 -0.068 0.000 1.228 91 P CA -0.113 62.949 63.100 -0.063 0.000 0.786 91 P CB 1.306 32.950 31.700 -0.094 0.000 0.927 92 A N 3.133 125.895 122.820 -0.097 0.000 2.310 92 A HA 0.240 4.560 4.320 0.000 0.000 0.260 92 A C 1.012 178.484 177.584 -0.187 0.000 1.112 92 A CA -0.095 51.893 52.037 -0.081 0.000 0.804 92 A CB 0.073 19.073 19.000 -0.001 0.000 1.081 92 A HN 0.617 nan 8.150 nan 0.000 0.499 93 R N -1.174 119.246 120.500 -0.134 0.000 2.541 93 R HA 0.159 4.500 4.340 0.000 0.000 0.332 93 R C -0.627 175.602 176.300 -0.117 0.000 0.951 93 R CA -0.135 55.881 56.100 -0.140 0.000 1.136 93 R CB 0.162 30.436 30.300 -0.045 0.000 1.449 93 R HN 0.717 nan 8.270 nan 0.000 0.531 94 F N 0.611 120.544 119.950 -0.029 0.000 2.553 94 F HA 0.127 4.654 4.527 0.001 0.000 0.356 94 F C 1.031 176.800 175.800 -0.051 0.000 1.142 94 F CA 0.225 58.214 58.000 -0.018 0.000 1.322 94 F CB 0.548 39.543 39.000 -0.009 0.000 1.126 94 F HN -0.141 nan 8.300 nan 0.000 0.599 95 T N -1.652 112.980 114.554 0.129 0.000 3.209 95 T HA 0.316 4.666 4.350 0.000 0.000 0.295 95 T C -0.296 174.227 174.700 -0.294 0.000 0.977 95 T CA -0.240 61.790 62.100 -0.116 0.000 0.922 95 T CB -0.716 67.998 68.868 -0.257 0.000 1.152 95 T HN 0.814 nan 8.240 nan 0.000 0.527 96 H N 1.072 120.263 119.070 0.202 0.000 3.012 96 H HA 0.597 5.153 4.556 0.000 0.000 0.367 96 H C -1.259 174.075 175.328 0.009 0.000 1.211 96 H CA -0.724 55.374 56.048 0.083 0.000 1.139 96 H CB 1.997 31.782 29.762 0.038 0.000 1.838 96 H HN 0.098 nan 8.280 nan 0.000 0.550 97 N N 0.998 119.723 118.700 0.042 0.000 3.111 97 N HA 0.006 4.746 4.740 0.000 0.000 0.200 97 N C 0.036 175.444 175.510 -0.171 0.000 1.464 97 N CA 0.005 52.990 53.050 -0.107 0.000 0.758 97 N CB 0.762 39.129 38.487 -0.199 0.000 1.548 97 N HN 0.438 nan 8.380 nan 0.000 0.595 98 S N 1.468 117.102 115.700 -0.110 0.000 2.372 98 S HA -0.114 4.356 4.470 0.000 0.000 0.227 98 S C -0.977 173.525 174.600 -0.164 0.000 1.044 98 S CA 1.577 59.702 58.200 -0.124 0.000 1.050 98 S CB -0.553 62.596 63.200 -0.085 0.000 0.901 98 S HN 0.526 nan 8.310 nan 0.000 0.447 99 P HA -0.077 nan 4.420 nan 0.000 0.216 99 P C 1.580 178.767 177.300 -0.189 0.000 1.153 99 P CA 0.704 63.724 63.100 -0.133 0.000 0.858 99 P CB -0.029 31.610 31.700 -0.101 0.000 0.789 100 L N 0.070 121.129 121.223 -0.273 0.000 2.072 100 L HA -0.100 4.241 4.340 0.000 0.000 0.205 100 L C 1.969 178.367 176.870 -0.787 0.000 1.079 100 L CA 1.879 56.486 54.840 -0.388 0.000 0.752 100 L CB -1.161 40.665 42.059 -0.389 0.000 0.906 100 L HN -0.083 nan 8.230 nan 0.000 0.436 101 E N -0.653 118.997 120.200 -0.916 0.000 2.204 101 E HA -0.180 4.170 4.350 0.000 0.000 0.194 101 E C 2.054 178.356 176.600 -0.498 0.000 0.989 101 E CA 0.823 56.551 56.400 -1.120 0.000 0.824 101 E CB 0.012 29.392 29.700 -0.533 0.000 0.756 101 E HN 0.391 nan 8.360 nan 0.000 0.477 102 I N 1.034 121.437 120.570 -0.278 0.000 2.277 102 I HA -0.132 4.038 4.170 0.000 0.000 0.243 102 I C 2.460 178.549 176.117 -0.047 0.000 1.094 102 I CA 0.927 62.164 61.300 -0.105 0.000 1.393 102 I CB -1.405 36.548 38.000 -0.078 0.000 1.078 102 I HN -0.004 nan 8.210 nan 0.000 0.417 103 A N 0.958 123.736 122.820 -0.070 0.000 1.883 103 A HA -0.228 4.092 4.320 0.000 0.000 0.217 103 A C 1.986 179.652 177.584 0.137 0.000 1.186 103 A CA 2.024 54.071 52.037 0.017 0.000 0.624 103 A CB -1.339 17.665 19.000 0.007 0.000 0.822 103 A HN 0.654 nan 8.150 nan 0.000 0.444 104 W N 0.354 121.680 121.300 0.044 0.000 2.937 104 W HA 0.194 4.854 4.660 0.001 0.000 0.245 104 W C 0.965 177.511 176.519 0.046 0.000 1.306 104 W CA 1.019 58.397 57.345 0.055 0.000 1.470 104 W CB -1.466 28.042 29.460 0.079 0.000 1.132 104 W HN 0.129 nan 8.180 nan 0.000 0.675 105 T N 1.256 116.058 114.554 0.414 0.000 2.953 105 T HA 0.062 4.412 4.350 0.000 0.000 0.247 105 T C 1.967 176.760 174.700 0.155 0.000 1.029 105 T CA 1.386 63.653 62.100 0.278 0.000 1.144 105 T CB -0.121 68.879 68.868 0.220 0.000 0.870 105 T HN 0.112 nan 8.240 nan 0.000 0.446 106 I N 1.201 121.840 120.570 0.116 0.000 2.252 106 I HA -0.138 4.032 4.170 0.000 0.000 0.245 106 I C 2.465 178.626 176.117 0.074 0.000 1.102 106 I CA 0.828 62.174 61.300 0.077 0.000 1.385 106 I CB -0.456 37.575 38.000 0.052 0.000 1.064 106 I HN 0.058 nan 8.210 nan 0.000 0.414 107 V N 1.523 121.488 119.914 0.084 0.000 2.255 107 V HA -0.191 3.930 4.120 0.000 0.000 0.247 107 V C -0.171 175.955 176.094 0.054 0.000 1.051 107 V CA 2.306 64.643 62.300 0.061 0.000 1.018 107 V CB -1.890 29.967 31.823 0.056 0.000 0.641 107 V HN 0.295 nan 8.190 nan 0.000 0.445 108 P HA -0.186 nan 4.420 nan 0.000 0.216 108 P C 1.819 179.150 177.300 0.052 0.000 1.157 108 P CA 1.742 64.873 63.100 0.052 0.000 0.880 108 P CB -0.088 31.647 31.700 0.058 0.000 0.791 109 I N -1.379 119.227 120.570 0.061 0.000 2.208 109 I HA -0.218 3.952 4.170 0.000 0.000 0.245 109 I C 2.219 178.369 176.117 0.055 0.000 1.097 109 I CA 1.360 62.694 61.300 0.056 0.000 1.363 109 I CB -0.734 37.300 38.000 0.056 0.000 1.051 109 I HN -0.162 nan 8.210 nan 0.000 0.413 110 V N 1.107 121.053 119.914 0.054 0.000 2.343 110 V HA -0.279 3.841 4.120 0.000 0.000 0.247 110 V C 2.319 178.455 176.094 0.070 0.000 1.051 110 V CA 1.861 64.195 62.300 0.056 0.000 1.036 110 V CB -0.370 31.482 31.823 0.049 0.000 0.654 110 V HN 0.323 nan 8.190 nan 0.000 0.451 111 I N -0.476 120.128 120.570 0.056 0.000 2.208 111 I HA -0.282 3.888 4.170 0.000 0.000 0.245 111 I C 2.269 178.435 176.117 0.083 0.000 1.097 111 I CA 1.689 63.021 61.300 0.054 0.000 1.363 111 I CB -0.269 37.737 38.000 0.010 0.000 1.051 111 I HN 0.261 nan 8.210 nan 0.000 0.413 112 L N -0.543 120.724 121.223 0.074 0.000 2.109 112 L HA -0.142 4.198 4.340 0.000 0.000 0.207 112 L C 2.537 179.469 176.870 0.104 0.000 1.086 112 L CA 0.708 55.599 54.840 0.085 0.000 0.760 112 L CB -0.552 41.546 42.059 0.065 0.000 0.910 112 L HN 0.061 nan 8.230 nan 0.000 0.437 113 V N 0.292 120.259 119.914 0.088 0.000 2.343 113 V HA -0.288 3.832 4.120 0.000 0.000 0.247 113 V C 2.780 178.935 176.094 0.101 0.000 1.051 113 V CA 1.821 64.168 62.300 0.077 0.000 1.036 113 V CB -0.820 31.035 31.823 0.054 0.000 0.654 113 V HN 0.472 nan 8.190 nan 0.000 0.451 114 A N -0.116 122.793 122.820 0.149 0.000 1.877 114 A HA -0.180 4.140 4.320 0.000 0.000 0.216 114 A C 2.182 180.011 177.584 0.407 0.000 1.186 114 A CA 1.955 54.140 52.037 0.245 0.000 0.620 114 A CB -0.524 18.668 19.000 0.320 0.000 0.822 114 A HN 0.495 nan 8.150 nan 0.000 0.443 115 I N -0.341 120.466 120.570 0.394 0.000 2.179 115 I HA -0.206 3.964 4.170 0.000 0.000 0.242 115 I C 2.721 179.038 176.117 0.334 0.000 1.088 115 I CA 1.224 62.799 61.300 0.458 0.000 1.357 115 I CB -0.623 37.547 38.000 0.283 0.000 1.051 115 I HN 0.397 nan 8.210 nan 0.000 0.409 116 G N 0.318 109.242 108.800 0.208 0.000 2.450 116 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 116 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 116 G C 1.827 176.786 174.900 0.098 0.000 1.130 116 G CA 0.847 46.034 45.100 0.145 0.000 0.760 116 G HN 0.506 nan 8.290 nan 0.000 0.557 117 A N 0.328 123.173 122.820 0.041 0.000 1.902 117 A HA 0.157 4.477 4.320 0.000 0.000 0.217 117 A C 2.136 179.604 177.584 -0.194 0.000 1.181 117 A CA 1.239 53.200 52.037 -0.128 0.000 0.623 117 A CB -0.452 18.394 19.000 -0.258 0.000 0.818 117 A HN 0.343 nan 8.150 nan 0.000 0.443 118 F N -0.740 119.253 119.950 0.071 0.000 2.416 118 F HA -0.016 4.512 4.527 0.000 0.000 0.296 118 F C 2.861 178.730 175.800 0.115 0.000 1.099 118 F CA 1.130 59.174 58.000 0.074 0.000 1.427 118 F CB -0.033 39.019 39.000 0.086 0.000 1.079 118 F HN 0.274 nan 8.300 nan 0.000 0.536 119 S N 0.258 116.138 115.700 0.300 0.000 2.377 119 S HA -0.064 4.406 4.470 0.000 0.000 0.223 119 S C 2.093 176.812 174.600 0.199 0.000 1.030 119 S CA 0.690 59.039 58.200 0.248 0.000 0.970 119 S CB -0.365 62.974 63.200 0.230 0.000 0.830 119 S HN 0.306 nan 8.310 nan 0.000 0.473 120 L N 1.573 122.894 121.223 0.164 0.000 2.046 120 L HA -0.028 4.312 4.340 0.000 0.000 0.208 120 L C -0.871 176.131 176.870 0.220 0.000 1.077 120 L CA 1.390 56.345 54.840 0.193 0.000 0.747 120 L CB -1.238 40.889 42.059 0.113 0.000 0.896 120 L HN 0.311 nan 8.230 nan 0.000 0.432 121 P HA -0.135 nan 4.420 nan 0.000 0.215 121 P C 1.899 179.303 177.300 0.174 0.000 1.153 121 P CA 1.119 64.260 63.100 0.068 0.000 0.853 121 P CB 0.051 31.749 31.700 -0.003 0.000 0.788 122 V N -0.392 119.622 119.914 0.168 0.000 2.343 122 V HA -0.217 3.903 4.120 0.000 0.000 0.247 122 V C 2.394 178.601 176.094 0.189 0.000 1.051 122 V CA 1.571 63.971 62.300 0.166 0.000 1.036 122 V CB -1.220 30.702 31.823 0.165 0.000 0.654 122 V HN 0.061 nan 8.190 nan 0.000 0.451 123 L N -0.799 120.555 121.223 0.218 0.000 2.046 123 L HA -0.091 4.249 4.340 0.000 0.000 0.208 123 L C 2.132 179.111 176.870 0.182 0.000 1.077 123 L CA 1.944 56.895 54.840 0.186 0.000 0.747 123 L CB -0.673 41.494 42.059 0.181 0.000 0.896 123 L HN 0.216 nan 8.230 nan 0.000 0.432 124 F N 0.107 120.103 119.950 0.077 0.000 2.102 124 F HA -0.206 4.322 4.527 0.000 0.000 0.298 124 F C 2.527 178.387 175.800 0.100 0.000 1.105 124 F CA 1.841 59.883 58.000 0.070 0.000 1.239 124 F CB -0.926 38.100 39.000 0.042 0.000 0.991 124 F HN 0.289 nan 8.300 nan 0.000 0.474 125 N N 0.159 119.037 118.700 0.297 0.000 2.149 125 N HA -0.219 4.521 4.740 0.000 0.000 0.188 125 N C 1.807 177.565 175.510 0.415 0.000 1.019 125 N CA 1.475 54.696 53.050 0.285 0.000 0.857 125 N CB -0.268 38.365 38.487 0.244 0.000 0.997 125 N HN 0.388 nan 8.380 nan 0.000 0.426 126 Q N -1.081 118.890 119.800 0.287 0.000 2.083 126 Q HA -0.023 4.318 4.340 0.000 0.000 0.198 126 Q C 1.072 177.242 176.000 0.283 0.000 0.969 126 Q CA 0.997 56.935 55.803 0.225 0.000 0.838 126 Q CB 0.175 28.969 28.738 0.094 0.000 0.900 126 Q HN 0.433 nan 8.270 nan 0.000 0.436 127 Q N -0.139 119.765 119.800 0.173 0.000 2.319 127 Q HA 0.110 4.450 4.340 0.000 0.000 0.209 127 Q C -0.360 175.679 176.000 0.066 0.000 0.884 127 Q CA 0.285 56.143 55.803 0.092 0.000 0.938 127 Q CB 0.862 29.580 28.738 -0.034 0.000 1.098 127 Q HN 0.335 nan 8.270 nan 0.000 0.517 128 E N 1.523 121.768 120.200 0.075 0.000 2.105 128 E HA 0.144 4.494 4.350 0.000 0.000 0.285 128 E C -0.435 176.117 176.600 -0.081 0.000 1.055 128 E CA -0.262 56.133 56.400 -0.008 0.000 0.843 128 E CB 0.834 30.531 29.700 -0.005 0.000 1.067 128 E HN 0.022 nan 8.360 nan 0.000 0.398 129 I N 6.428 126.950 120.570 -0.080 0.000 2.363 129 I HA 0.123 4.293 4.170 0.000 0.000 0.292 129 I C -1.551 174.405 176.117 -0.269 0.000 1.075 129 I CA -2.160 59.053 61.300 -0.144 0.000 1.333 129 I CB -0.611 37.369 38.000 -0.033 0.000 1.415 129 I HN 0.341 nan 8.210 nan 0.000 0.502 130 P HA 0.271 nan 4.420 nan 0.000 0.289 130 P C -0.387 176.752 177.300 -0.268 0.000 1.299 130 P CA -0.682 62.170 63.100 -0.414 0.000 0.766 130 P CB 0.647 31.962 31.700 -0.641 0.000 1.226 131 E N -0.497 119.573 120.200 -0.217 0.000 2.366 131 E HA 0.352 4.702 4.350 0.000 0.000 0.266 131 E C -0.164 176.344 176.600 -0.153 0.000 1.015 131 E CA -0.337 55.972 56.400 -0.152 0.000 0.906 131 E CB 0.393 30.020 29.700 -0.121 0.000 0.979 131 E HN 0.434 nan 8.360 nan 0.000 0.443 132 A N 3.741 126.488 122.820 -0.121 0.000 2.366 132 A HA 0.059 4.379 4.320 0.000 0.000 0.272 132 A C 0.403 177.931 177.584 -0.093 0.000 1.135 132 A CA -0.498 51.470 52.037 -0.115 0.000 0.804 132 A CB 0.422 19.363 19.000 -0.099 0.000 1.064 132 A HN 0.643 nan 8.150 nan 0.000 0.499 133 D N 0.848 121.186 120.400 -0.103 0.000 2.183 133 D HA 0.068 4.708 4.640 0.000 0.000 0.205 133 D C 0.093 176.364 176.300 -0.047 0.000 0.962 133 D CA 1.433 55.389 54.000 -0.072 0.000 0.849 133 D CB 0.291 41.039 40.800 -0.087 0.000 0.978 133 D HN 0.253 nan 8.370 nan 0.000 0.488 134 V N 0.508 120.370 119.914 -0.087 0.000 2.709 134 V HA 0.310 4.431 4.120 0.000 0.000 0.308 134 V C -0.401 175.635 176.094 -0.097 0.000 1.062 134 V CA -0.582 61.689 62.300 -0.049 0.000 0.901 134 V CB 2.397 34.162 31.823 -0.097 0.000 1.003 134 V HN -0.143 nan 8.190 nan 0.000 0.425 135 T N 3.959 118.478 114.554 -0.057 0.000 2.786 135 T HA 0.657 5.007 4.350 0.000 0.000 0.283 135 T C -0.621 173.961 174.700 -0.197 0.000 0.992 135 T CA -0.405 61.628 62.100 -0.111 0.000 0.954 135 T CB 1.535 70.365 68.868 -0.062 0.000 0.934 135 T HN 0.368 nan 8.240 nan 0.000 0.440 136 V N 3.639 123.385 119.914 -0.280 0.000 2.540 136 V HA 0.521 4.641 4.120 0.000 0.000 0.302 136 V C -0.018 175.921 176.094 -0.258 0.000 1.035 136 V CA -1.030 61.032 62.300 -0.397 0.000 0.873 136 V CB 1.976 33.500 31.823 -0.498 0.000 0.992 136 V HN 0.721 nan 8.190 nan 0.000 0.428 137 K N 3.460 123.742 120.400 -0.197 0.000 2.213 137 K HA 0.704 5.024 4.320 0.000 0.000 0.270 137 K C -1.378 175.099 176.600 -0.205 0.000 1.002 137 K CA -0.396 55.790 56.287 -0.169 0.000 0.868 137 K CB 1.658 34.100 32.500 -0.096 0.000 1.093 137 K HN 0.522 nan 8.250 nan 0.000 0.454 138 V N 3.508 123.247 119.914 -0.293 0.000 2.459 138 V HA 0.335 4.455 4.120 0.000 0.000 0.295 138 V C -0.480 175.486 176.094 -0.213 0.000 1.029 138 V CA -0.685 61.377 62.300 -0.396 0.000 0.874 138 V CB 1.833 33.209 31.823 -0.746 0.000 0.985 138 V HN 0.833 nan 8.190 nan 0.000 0.438 139 T N 3.382 117.848 114.554 -0.147 0.000 2.812 139 T HA 0.551 4.901 4.350 0.000 0.000 0.282 139 T C 0.346 174.909 174.700 -0.228 0.000 0.990 139 T CA -0.410 61.579 62.100 -0.185 0.000 0.960 139 T CB 1.553 70.260 68.868 -0.268 0.000 0.948 139 T HN 0.924 nan 8.240 nan 0.000 0.438 140 G N 2.207 110.779 108.800 -0.379 0.000 2.370 140 G HA2 0.551 4.512 3.960 0.000 0.000 0.272 140 G HA3 0.551 4.512 3.960 0.000 0.000 0.272 140 G C -1.322 172.822 174.900 -1.259 0.000 1.208 140 G CA -0.161 44.297 45.100 -1.070 0.000 0.856 140 G HN 0.577 nan 8.290 nan 0.000 0.500 141 Y N -0.352 119.109 120.300 -1.397 0.000 2.602 141 Y HA 0.375 4.926 4.550 0.000 0.000 0.342 141 Y C 0.557 175.784 175.900 -1.120 0.000 1.029 141 Y CA -0.884 56.548 58.100 -1.113 0.000 1.080 141 Y CB 1.848 39.412 38.460 -1.494 0.000 1.284 141 Y HN 0.409 nan 8.280 nan 0.000 0.485 142 Q N 1.920 121.308 119.800 -0.687 0.000 2.344 142 Q HA 0.133 4.473 4.340 0.000 0.000 0.253 142 Q C -1.412 174.170 176.000 -0.696 0.000 1.050 142 Q CA 0.056 55.054 55.803 -1.341 0.000 0.912 142 Q CB 0.591 28.207 28.738 -1.870 0.000 1.258 142 Q HN 0.498 nan 8.270 nan 0.000 0.443 143 W N 5.610 127.033 121.300 0.204 0.000 2.516 143 W HA 0.274 4.934 4.660 -0.000 0.000 0.293 143 W C -0.867 175.703 176.519 0.084 0.000 1.006 143 W CA -0.652 56.731 57.345 0.064 0.000 1.483 143 W CB 0.435 29.994 29.460 0.165 0.000 1.316 143 W HN 0.604 nan 8.180 nan 0.000 0.411 144 Y N -0.673 119.467 120.300 -0.266 0.000 2.814 144 Y HA 0.585 5.135 4.550 0.000 0.000 0.348 144 Y C -1.924 173.672 175.900 -0.506 0.000 1.245 144 Y CA -2.500 55.364 58.100 -0.393 0.000 1.086 144 Y CB 0.504 38.466 38.460 -0.830 0.000 1.373 144 Y HN 0.061 nan 8.280 nan 0.000 0.451 145 W N 0.822 122.149 121.300 0.045 0.000 2.606 145 W HA 0.743 5.403 4.660 0.001 0.000 0.332 145 W C 0.034 176.549 176.519 -0.005 0.000 1.052 145 W CA -1.007 56.303 57.345 -0.058 0.000 1.223 145 W CB 2.476 31.916 29.460 -0.034 0.000 1.383 145 W HN 0.903 nan 8.180 nan 0.000 0.524 146 G N 1.805 110.696 108.800 0.151 0.000 2.379 146 G HA2 0.623 4.583 3.960 0.000 0.000 0.327 146 G HA3 0.623 4.583 3.960 0.000 0.000 0.327 146 G C -2.090 172.656 174.900 -0.257 0.000 1.145 146 G CA -0.494 44.671 45.100 0.109 0.000 0.905 146 G HN 0.405 nan 8.290 nan 0.000 0.466 147 Y N 0.327 120.551 120.300 -0.126 0.000 2.393 147 Y HA 0.525 5.075 4.550 0.001 0.000 0.341 147 Y C 0.363 176.142 175.900 -0.201 0.000 0.988 147 Y CA -0.771 57.167 58.100 -0.270 0.000 1.078 147 Y CB 2.535 40.672 38.460 -0.539 0.000 1.203 147 Y HN 0.505 nan 8.280 nan 0.000 0.453 148 E N 2.407 122.641 120.200 0.057 0.000 2.256 148 E HA 0.329 4.679 4.350 0.000 0.000 0.268 148 E C -1.971 174.726 176.600 0.160 0.000 0.877 148 E CA -0.889 55.595 56.400 0.140 0.000 0.757 148 E CB 1.166 30.913 29.700 0.078 0.000 1.183 148 E HN 0.622 nan 8.360 nan 0.000 0.418 149 Y N 5.289 125.651 120.300 0.104 0.000 2.717 149 Y HA 0.236 4.786 4.550 0.000 0.000 0.329 149 Y C -1.589 174.355 175.900 0.074 0.000 1.017 149 Y CA -2.258 55.914 58.100 0.119 0.000 1.275 149 Y CB 1.063 39.635 38.460 0.186 0.000 1.109 149 Y HN 0.478 nan 8.280 nan 0.000 0.511 150 P HA -0.173 nan 4.420 nan 0.000 0.216 150 P C 0.600 177.955 177.300 0.092 0.000 1.150 150 P CA 1.552 64.708 63.100 0.094 0.000 0.837 150 P CB 0.595 32.322 31.700 0.045 0.000 0.786 151 D N -0.286 120.176 120.400 0.105 0.000 2.310 151 D HA -0.098 4.542 4.640 0.000 0.000 0.212 151 D C 1.466 177.811 176.300 0.076 0.000 0.965 151 D CA 0.962 55.013 54.000 0.084 0.000 0.879 151 D CB -0.118 40.737 40.800 0.093 0.000 0.921 151 D HN 0.318 nan 8.370 nan 0.000 0.510 152 E N 0.036 120.300 120.200 0.107 0.000 2.562 152 E HA 0.039 4.389 4.350 0.000 0.000 0.214 152 E C 0.022 176.630 176.600 0.012 0.000 0.979 152 E CA -0.065 56.356 56.400 0.034 0.000 1.002 152 E CB 0.444 30.159 29.700 0.025 0.000 1.048 152 E HN 0.312 nan 8.360 nan 0.000 0.488 153 E N 0.844 121.084 120.200 0.066 0.000 2.403 153 E HA -0.216 4.134 4.350 0.000 0.000 0.241 153 E C -0.295 176.344 176.600 0.065 0.000 1.201 153 E CA 0.412 56.855 56.400 0.071 0.000 0.721 153 E CB -1.605 28.131 29.700 0.060 0.000 1.245 153 E HN 0.339 nan 8.360 nan 0.000 0.392 154 I N 1.038 121.660 120.570 0.086 0.000 2.377 154 I HA 0.266 4.436 4.170 0.000 0.000 0.293 154 I C 0.509 176.772 176.117 0.243 0.000 0.987 154 I CA -0.400 60.948 61.300 0.080 0.000 1.185 154 I CB 1.624 39.516 38.000 -0.179 0.000 1.341 154 I HN 0.084 nan 8.210 nan 0.000 0.455 155 S N 6.079 121.951 115.700 0.285 0.000 2.564 155 S HA 0.881 5.352 4.470 0.000 0.000 0.274 155 S C -0.869 173.989 174.600 0.430 0.000 1.124 155 S CA -0.665 57.697 58.200 0.271 0.000 0.869 155 S CB 2.217 65.529 63.200 0.188 0.000 1.105 155 S HN 0.587 nan 8.310 nan 0.000 0.472 156 F N -1.468 118.683 119.950 0.335 0.000 2.770 156 F HA 0.865 5.392 4.527 0.000 0.000 0.313 156 F C -1.339 174.696 175.800 0.393 0.000 1.154 156 F CA -1.074 57.128 58.000 0.338 0.000 0.923 156 F CB 0.464 39.684 39.000 0.367 0.000 1.301 156 F HN 0.509 nan 8.300 nan 0.000 0.449 157 E N 0.249 120.774 120.200 0.541 0.000 2.212 157 E HA 0.642 4.992 4.350 0.000 0.000 0.270 157 E C -1.315 175.634 176.600 0.581 0.000 0.956 157 E CA -1.082 55.574 56.400 0.427 0.000 0.825 157 E CB 1.942 31.750 29.700 0.181 0.000 1.167 157 E HN 0.686 nan 8.360 nan 0.000 0.400 158 S N 1.733 117.717 115.700 0.472 0.000 2.756 158 S HA 0.508 4.978 4.470 0.000 0.000 0.303 158 S C -1.730 173.062 174.600 0.319 0.000 1.135 158 S CA -0.538 58.000 58.200 0.563 0.000 1.066 158 S CB -0.022 63.679 63.200 0.836 0.000 1.008 158 S HN 0.401 nan 8.310 nan 0.000 0.482 159 Y N 2.629 123.157 120.300 0.380 0.000 2.446 159 Y HA 0.472 5.022 4.550 0.000 0.000 0.338 159 Y C 0.603 176.668 175.900 0.275 0.000 1.055 159 Y CA -0.995 57.289 58.100 0.307 0.000 1.101 159 Y CB 1.487 40.060 38.460 0.190 0.000 1.221 159 Y HN 0.598 nan 8.280 nan 0.000 0.460 160 M N 3.411 123.252 119.600 0.401 0.000 2.251 160 M HA 0.150 4.630 4.480 0.000 0.000 0.343 160 M C -0.687 175.765 176.300 0.253 0.000 1.245 160 M CA 0.379 55.839 55.300 0.267 0.000 1.061 160 M CB 0.154 32.878 32.600 0.207 0.000 1.723 160 M HN 0.550 nan 8.290 nan 0.000 0.449 161 I N 5.255 125.952 120.570 0.212 0.000 2.581 161 I HA 0.067 4.237 4.170 0.000 0.000 0.285 161 I C 1.214 177.493 176.117 0.271 0.000 1.129 161 I CA 0.933 62.364 61.300 0.219 0.000 1.397 161 I CB 0.028 38.157 38.000 0.215 0.000 1.399 161 I HN 1.091 nan 8.210 nan 0.000 0.537 162 G N 3.869 112.795 108.800 0.211 0.000 2.195 162 G HA2 -0.255 3.705 3.960 0.000 0.000 0.224 162 G HA3 -0.255 3.705 3.960 0.000 0.000 0.224 162 G C 0.328 175.309 174.900 0.135 0.000 0.990 162 G CA 0.077 45.305 45.100 0.214 0.000 0.639 162 G HN 0.717 nan 8.290 nan 0.000 0.514 163 S N 0.659 116.441 115.700 0.136 0.000 2.589 163 S HA 0.499 4.969 4.470 0.000 0.000 0.265 163 S C -0.748 173.883 174.600 0.051 0.000 1.342 163 S CA -0.211 58.052 58.200 0.105 0.000 1.005 163 S CB 1.565 64.906 63.200 0.236 0.000 0.909 163 S HN 0.015 nan 8.310 nan 0.000 0.555 164 P HA -0.115 nan 4.420 nan 0.000 0.217 164 P C 1.508 178.775 177.300 -0.054 0.000 1.148 164 P CA 1.876 64.978 63.100 0.003 0.000 0.828 164 P CB -0.278 31.440 31.700 0.031 0.000 0.783 165 A N -0.522 122.223 122.820 -0.125 0.000 1.978 165 A HA -0.178 4.143 4.320 0.000 0.000 0.220 165 A C 2.048 179.508 177.584 -0.205 0.000 1.170 165 A CA 2.359 54.186 52.037 -0.351 0.000 0.636 165 A CB -1.773 16.634 19.000 -0.988 0.000 0.810 165 A HN 0.360 nan 8.150 nan 0.000 0.448 166 T N -5.003 109.504 114.554 -0.078 0.000 3.163 166 T HA 0.445 4.795 4.350 0.000 0.000 0.252 166 T C 1.150 175.843 174.700 -0.011 0.000 1.056 166 T CA 0.970 63.060 62.100 -0.018 0.000 0.947 166 T CB 0.125 69.026 68.868 0.055 0.000 1.016 166 T HN 1.707 nan 8.240 nan 0.000 0.554 167 G N -0.290 108.494 108.800 -0.027 0.000 2.176 167 G HA2 -0.027 3.933 3.960 0.000 0.000 0.232 167 G HA3 -0.027 3.933 3.960 0.000 0.000 0.232 167 G C 0.440 175.330 174.900 -0.016 0.000 0.986 167 G CA -0.229 44.858 45.100 -0.022 0.000 0.643 167 G HN 1.026 nan 8.290 nan 0.000 0.522 168 G N -0.226 108.569 108.800 -0.007 0.000 2.702 168 G HA2 0.618 4.578 3.960 0.000 0.000 0.254 168 G HA3 0.618 4.578 3.960 0.000 0.000 0.254 168 G C -0.037 174.847 174.900 -0.026 0.000 1.380 168 G CA 0.538 45.630 45.100 -0.014 0.000 1.042 168 G HN 0.734 nan 8.290 nan 0.000 0.557 169 D N -2.015 118.357 120.400 -0.047 0.000 3.007 169 D HA 0.122 4.763 4.640 0.000 0.000 0.363 169 D C 0.224 176.428 176.300 -0.160 0.000 1.474 169 D CA -0.753 53.199 54.000 -0.081 0.000 0.767 169 D CB -0.647 40.116 40.800 -0.061 0.000 1.227 169 D HN 0.257 nan 8.370 nan 0.000 0.471 170 N N 0.802 119.396 118.700 -0.176 0.000 2.829 170 N HA -0.177 4.564 4.740 0.000 0.000 0.250 170 N C -0.506 174.945 175.510 -0.098 0.000 1.090 170 N CA 1.049 53.857 53.050 -0.404 0.000 0.781 170 N CB -1.079 36.662 38.487 -1.243 0.000 1.124 170 N HN 0.746 nan 8.380 nan 0.000 0.559 171 R N -1.428 119.111 120.500 0.065 0.000 2.837 171 R HA 0.681 5.021 4.340 0.000 0.000 0.271 171 R C 0.031 176.143 176.300 -0.314 0.000 0.993 171 R CA -1.033 55.102 56.100 0.059 0.000 0.931 171 R CB 0.909 31.197 30.300 -0.021 0.000 1.206 171 R HN -0.055 nan 8.270 nan 0.000 0.474 172 M N 2.108 121.369 119.600 -0.564 0.000 2.248 172 M HA 0.246 4.726 4.480 0.000 0.000 0.337 172 M C -0.847 175.245 176.300 -0.346 0.000 1.121 172 M CA 0.760 55.617 55.300 -0.738 0.000 1.155 172 M CB 0.759 33.035 32.600 -0.540 0.000 1.514 172 M HN 0.885 nan 8.290 nan 0.000 0.452 173 S N 3.587 119.110 115.700 -0.295 0.000 2.587 173 S HA 0.644 5.114 4.470 0.000 0.000 0.269 173 S C -2.674 171.845 174.600 -0.134 0.000 1.154 173 S CA -0.975 57.126 58.200 -0.165 0.000 0.824 173 S CB 0.950 64.074 63.200 -0.127 0.000 1.118 173 S HN 0.511 nan 8.310 nan 0.000 0.462 174 P HA -0.120 nan 4.420 nan 0.000 0.216 174 P C 1.464 178.732 177.300 -0.054 0.000 1.153 174 P CA 1.774 64.836 63.100 -0.063 0.000 0.858 174 P CB 0.048 31.721 31.700 -0.045 0.000 0.789 175 E N -0.235 119.934 120.200 -0.052 0.000 2.058 175 E HA -0.156 4.194 4.350 0.000 0.000 0.194 175 E C 1.823 178.401 176.600 -0.036 0.000 0.997 175 E CA 1.358 57.736 56.400 -0.037 0.000 0.801 175 E CB -1.201 28.479 29.700 -0.033 0.000 0.746 175 E HN -0.064 nan 8.360 nan 0.000 0.450 176 V N 0.831 120.701 119.914 -0.073 0.000 2.343 176 V HA -0.226 3.894 4.120 0.000 0.000 0.247 176 V C 2.471 178.533 176.094 -0.053 0.000 1.051 176 V CA 2.195 64.449 62.300 -0.077 0.000 1.036 176 V CB -0.611 31.086 31.823 -0.210 0.000 0.654 176 V HN 0.404 nan 8.190 nan 0.000 0.451 177 E N -0.159 119.993 120.200 -0.081 0.000 2.077 177 E HA -0.326 4.024 4.350 0.000 0.000 0.193 177 E C 2.242 178.847 176.600 0.008 0.000 0.989 177 E CA 1.592 57.971 56.400 -0.036 0.000 0.800 177 E CB -0.044 29.627 29.700 -0.048 0.000 0.746 177 E HN 0.587 nan 8.360 nan 0.000 0.452 178 Q N 0.688 120.488 119.800 -0.000 0.000 2.084 178 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 178 Q C 1.965 177.987 176.000 0.036 0.000 0.978 178 Q CA 2.013 57.824 55.803 0.014 0.000 0.844 178 Q CB -0.031 28.708 28.738 0.003 0.000 0.898 178 Q HN 0.370 nan 8.270 nan 0.000 0.426 179 Q N -0.551 119.277 119.800 0.045 0.000 2.119 179 Q HA -0.093 4.247 4.340 0.000 0.000 0.201 179 Q C 2.178 178.255 176.000 0.128 0.000 0.972 179 Q CA 1.269 57.119 55.803 0.078 0.000 0.847 179 Q CB -0.073 28.714 28.738 0.082 0.000 0.903 179 Q HN 0.383 nan 8.270 nan 0.000 0.433 180 L N 0.324 121.633 121.223 0.144 0.000 2.017 180 L HA -0.225 4.115 4.340 0.000 0.000 0.208 180 L C 2.316 179.308 176.870 0.202 0.000 1.073 180 L CA 1.144 56.124 54.840 0.234 0.000 0.745 180 L CB -0.395 41.785 42.059 0.201 0.000 0.894 180 L HN 0.236 nan 8.230 nan 0.000 0.432 181 I N -0.267 120.371 120.570 0.113 0.000 2.127 181 I HA -0.326 3.844 4.170 0.000 0.000 0.241 181 I C 2.440 178.575 176.117 0.030 0.000 1.075 181 I CA 1.513 62.851 61.300 0.063 0.000 1.334 181 I CB -0.336 37.687 38.000 0.040 0.000 1.040 181 I HN 0.274 nan 8.210 nan 0.000 0.405 182 E N 0.568 120.791 120.200 0.038 0.000 2.160 182 E HA -0.219 4.131 4.350 0.000 0.000 0.195 182 E C 1.996 178.599 176.600 0.004 0.000 0.991 182 E CA 1.270 57.682 56.400 0.021 0.000 0.810 182 E CB -0.158 29.561 29.700 0.033 0.000 0.742 182 E HN 0.544 nan 8.360 nan 0.000 0.466 183 A N -0.317 122.517 122.820 0.024 0.000 2.251 183 A HA 0.309 4.629 4.320 0.000 0.000 0.209 183 A C 1.553 178.932 177.584 -0.342 0.000 1.187 183 A CA 0.720 52.741 52.037 -0.026 0.000 0.823 183 A CB -0.012 19.108 19.000 0.199 0.000 0.846 183 A HN 0.313 nan 8.150 nan 0.000 0.486 184 G N -2.464 106.155 108.800 -0.301 0.000 2.134 184 G HA2 -0.229 3.731 3.960 0.000 0.000 0.209 184 G HA3 -0.229 3.731 3.960 0.000 0.000 0.209 184 G C -0.091 174.522 174.900 -0.479 0.000 0.993 184 G CA 0.348 45.208 45.100 -0.400 0.000 0.669 184 G HN 0.440 nan 8.290 nan 0.000 0.519 185 Y N 0.409 120.755 120.300 0.076 0.000 2.914 185 Y HA 0.834 5.385 4.550 0.001 0.000 0.324 185 Y C 0.895 176.833 175.900 0.063 0.000 1.280 185 Y CA -0.533 57.619 58.100 0.088 0.000 1.133 185 Y CB 0.939 39.473 38.460 0.123 0.000 1.395 185 Y HN 0.585 nan 8.280 nan 0.000 0.645 186 S N -0.974 114.882 115.700 0.261 0.000 2.732 186 S HA 0.390 4.861 4.470 0.000 0.000 0.293 186 S C 0.601 175.274 174.600 0.122 0.000 1.159 186 S CA -0.943 57.343 58.200 0.143 0.000 0.847 186 S CB 1.875 65.137 63.200 0.103 0.000 1.169 186 S HN 0.709 nan 8.310 nan 0.000 0.501 187 R N 0.412 120.957 120.500 0.076 0.000 2.139 187 R HA -0.162 4.178 4.340 0.000 0.000 0.243 187 R C 0.648 176.995 176.300 0.078 0.000 1.145 187 R CA 2.159 58.292 56.100 0.056 0.000 0.976 187 R CB -0.744 29.567 30.300 0.017 0.000 0.866 187 R HN 0.739 nan 8.270 nan 0.000 0.449 188 D N 0.301 120.740 120.400 0.064 0.000 2.264 188 D HA -0.115 4.525 4.640 0.000 0.000 0.208 188 D C 0.816 177.119 176.300 0.004 0.000 0.966 188 D CA 1.000 55.027 54.000 0.044 0.000 0.864 188 D CB 0.094 40.918 40.800 0.040 0.000 0.933 188 D HN 0.356 nan 8.370 nan 0.000 0.499 189 E N -0.215 119.978 120.200 -0.011 0.000 2.465 189 E HA 0.050 4.400 4.350 0.000 0.000 0.191 189 E C 0.103 176.578 176.600 -0.209 0.000 1.053 189 E CA -0.402 55.875 56.400 -0.205 0.000 0.869 189 E CB -0.202 29.354 29.700 -0.239 0.000 0.977 189 E HN 0.115 nan 8.360 nan 0.000 0.483 190 F N 0.871 120.724 119.950 -0.162 0.000 2.578 190 F HA 0.022 4.549 4.527 0.000 0.000 0.376 190 F C 0.920 176.638 175.800 -0.137 0.000 1.085 190 F CA 0.341 58.269 58.000 -0.120 0.000 1.260 190 F CB 0.217 39.185 39.000 -0.054 0.000 1.095 190 F HN 0.066 nan 8.300 nan 0.000 0.573 191 L N 3.369 124.063 121.223 -0.881 0.000 4.110 191 L HA -0.339 4.001 4.340 0.000 0.000 0.404 191 L C 0.939 177.557 176.870 -0.421 0.000 0.763 191 L CA 0.750 55.182 54.840 -0.679 0.000 2.413 191 L CB -1.668 40.056 42.059 -0.558 0.000 1.244 191 L HN 0.691 nan 8.230 nan 0.000 0.614 192 L N -0.815 120.097 121.223 -0.518 0.000 2.515 192 L HA 0.447 4.788 4.340 0.000 0.000 0.202 192 L C 1.432 177.894 176.870 -0.680 0.000 1.056 192 L CA 0.728 55.143 54.840 -0.708 0.000 0.847 192 L CB 0.174 41.484 42.059 -1.248 0.000 1.131 192 L HN 0.253 nan 8.230 nan 0.000 0.484 193 A N 0.853 123.258 122.820 -0.692 0.000 2.401 193 A HA 0.462 4.782 4.320 0.000 0.000 0.259 193 A C 0.224 177.761 177.584 -0.079 0.000 1.103 193 A CA 0.037 51.795 52.037 -0.465 0.000 0.789 193 A CB -0.008 18.494 19.000 -0.830 0.000 1.035 193 A HN 0.335 nan 8.150 nan 0.000 0.491 194 T N -0.834 113.787 114.554 0.110 0.000 2.942 194 T HA 0.473 4.823 4.350 0.000 0.000 0.289 194 T C 0.635 175.525 174.700 0.317 0.000 1.044 194 T CA -0.013 62.239 62.100 0.252 0.000 1.023 194 T CB 1.488 70.557 68.868 0.335 0.000 1.123 194 T HN 0.631 nan 8.240 nan 0.000 0.512 195 D N 0.746 121.347 120.400 0.335 0.000 2.178 195 D HA -0.053 4.587 4.640 0.000 0.000 0.201 195 D C 0.896 177.380 176.300 0.307 0.000 0.980 195 D CA 1.291 55.477 54.000 0.309 0.000 0.842 195 D CB -0.723 40.246 40.800 0.282 0.000 0.948 195 D HN 0.784 nan 8.370 nan 0.000 0.472 196 T N -2.908 111.859 114.554 0.355 0.000 2.907 196 T HA 0.774 5.125 4.350 0.000 0.000 0.292 196 T C -0.582 174.324 174.700 0.344 0.000 1.043 196 T CA -0.737 61.550 62.100 0.313 0.000 1.003 196 T CB 2.283 71.353 68.868 0.336 0.000 1.084 196 T HN 0.282 nan 8.240 nan 0.000 0.483 197 A N 2.818 125.785 122.820 0.245 0.000 2.337 197 A HA 0.767 5.087 4.320 0.000 0.000 0.331 197 A C -0.071 177.603 177.584 0.150 0.000 1.137 197 A CA -1.130 51.019 52.037 0.187 0.000 0.807 197 A CB 1.348 20.423 19.000 0.125 0.000 1.250 197 A HN 1.083 nan 8.150 nan 0.000 0.468 198 M N 2.984 122.601 119.600 0.028 0.000 2.143 198 M HA 0.429 4.909 4.480 0.000 0.000 0.348 198 M C -1.470 174.836 176.300 0.009 0.000 1.375 198 M CA -0.073 55.250 55.300 0.038 0.000 1.124 198 M CB -0.080 32.429 32.600 -0.152 0.000 1.669 198 M HN 0.379 nan 8.290 nan 0.000 0.469 199 V N 6.674 126.450 119.914 -0.230 0.000 2.472 199 V HA 0.685 4.805 4.120 0.000 0.000 0.290 199 V C -0.222 175.795 176.094 -0.128 0.000 1.037 199 V CA -0.597 61.412 62.300 -0.486 0.000 0.908 199 V CB 1.405 32.330 31.823 -1.497 0.000 0.985 199 V HN 0.754 nan 8.190 nan 0.000 0.454 200 V N 2.859 122.716 119.914 -0.096 0.000 3.049 200 V HA 0.791 4.912 4.120 0.000 0.000 0.309 200 V C -2.945 172.947 176.094 -0.337 0.000 1.148 200 V CA -2.445 59.694 62.300 -0.269 0.000 0.990 200 V CB 2.572 34.352 31.823 -0.071 0.000 1.039 200 V HN 0.664 nan 8.190 nan 0.000 0.430 201 P HA 0.298 nan 4.420 nan 0.000 0.284 201 P C -0.083 177.130 177.300 -0.145 0.000 1.253 201 P CA -0.140 62.795 63.100 -0.274 0.000 0.800 201 P CB 1.828 33.349 31.700 -0.298 0.000 0.961 202 V N 3.903 123.787 119.914 -0.051 0.000 2.872 202 V HA -0.017 4.103 4.120 0.000 0.000 0.307 202 V C 0.956 177.024 176.094 -0.044 0.000 1.072 202 V CA 0.525 62.810 62.300 -0.025 0.000 1.148 202 V CB -0.899 30.936 31.823 0.020 0.000 0.954 202 V HN 0.748 nan 8.190 nan 0.000 0.490 203 N N 2.581 121.254 118.700 -0.046 0.000 2.725 203 N HA -0.139 4.602 4.740 0.000 0.000 0.249 203 N C -0.556 174.917 175.510 -0.060 0.000 1.103 203 N CA 0.997 54.022 53.050 -0.041 0.000 0.707 203 N CB -0.612 37.863 38.487 -0.020 0.000 1.043 203 N HN 0.621 nan 8.380 nan 0.000 0.553 204 K N 0.166 120.506 120.400 -0.100 0.000 2.375 204 K HA 0.393 4.713 4.320 0.000 0.000 0.249 204 K C -0.075 176.425 176.600 -0.168 0.000 0.942 204 K CA -0.414 55.799 56.287 -0.124 0.000 0.806 204 K CB 1.403 33.813 32.500 -0.150 0.000 1.227 204 K HN -0.143 nan 8.250 nan 0.000 0.430 205 T N 1.680 116.145 114.554 -0.148 0.000 2.727 205 T HA 0.197 4.547 4.350 0.000 0.000 0.295 205 T C 0.117 174.665 174.700 -0.254 0.000 0.915 205 T CA -0.362 61.647 62.100 -0.152 0.000 1.066 205 T CB 0.070 68.852 68.868 -0.142 0.000 0.891 205 T HN 0.110 nan 8.240 nan 0.000 0.516 206 V N 5.075 124.710 119.914 -0.465 0.000 2.370 206 V HA 0.343 4.463 4.120 0.000 0.000 0.279 206 V C 0.223 176.062 176.094 -0.424 0.000 1.029 206 V CA -0.766 61.174 62.300 -0.601 0.000 0.870 206 V CB 1.490 32.619 31.823 -1.156 0.000 0.984 206 V HN 0.599 nan 8.190 nan 0.000 0.451 207 V N 5.949 125.720 119.914 -0.238 0.000 2.370 207 V HA 0.424 4.545 4.120 0.000 0.000 0.283 207 V C -0.087 175.917 176.094 -0.150 0.000 1.023 207 V CA -0.493 61.736 62.300 -0.119 0.000 0.857 207 V CB 1.878 33.654 31.823 -0.078 0.000 0.985 207 V HN 0.629 nan 8.190 nan 0.000 0.443 208 V N 5.551 125.393 119.914 -0.120 0.000 2.398 208 V HA 0.407 4.527 4.120 0.000 0.000 0.286 208 V C -0.154 175.835 176.094 -0.176 0.000 1.026 208 V CA -0.637 61.539 62.300 -0.208 0.000 0.868 208 V CB 1.604 33.237 31.823 -0.317 0.000 0.982 208 V HN 0.917 nan 8.190 nan 0.000 0.443 209 Q N 3.359 123.045 119.800 -0.191 0.000 2.314 209 Q HA 0.625 4.966 4.340 0.000 0.000 0.259 209 Q C -1.078 174.815 176.000 -0.178 0.000 0.951 209 Q CA -0.469 55.248 55.803 -0.142 0.000 0.909 209 Q CB 2.294 30.968 28.738 -0.106 0.000 1.236 209 Q HN 0.613 nan 8.270 nan 0.000 0.444 210 V N 2.131 121.965 119.914 -0.132 0.000 2.448 210 V HA 0.626 4.746 4.120 0.000 0.000 0.295 210 V C -0.078 175.986 176.094 -0.050 0.000 1.025 210 V CA -0.500 61.731 62.300 -0.116 0.000 0.859 210 V CB 1.720 33.503 31.823 -0.068 0.000 0.988 210 V HN 0.789 nan 8.190 nan 0.000 0.431 211 T N 2.692 117.215 114.554 -0.051 0.000 2.841 211 T HA 0.781 5.132 4.350 0.000 0.000 0.296 211 T C -0.308 174.350 174.700 -0.070 0.000 1.166 211 T CA 0.032 62.101 62.100 -0.052 0.000 1.007 211 T CB 2.020 70.839 68.868 -0.080 0.000 1.253 211 T HN 1.007 nan 8.240 nan 0.000 0.511 212 G N -0.077 108.668 108.800 -0.091 0.000 2.448 212 G HA2 0.626 4.586 3.960 0.000 0.000 0.324 212 G HA3 0.626 4.586 3.960 0.000 0.000 0.324 212 G C 0.535 175.287 174.900 -0.246 0.000 1.203 212 G CA -0.039 44.975 45.100 -0.143 0.000 0.954 212 G HN 0.899 nan 8.290 nan 0.000 0.480 213 A N 0.540 123.109 122.820 -0.419 0.000 2.044 213 A HA 0.283 4.603 4.320 0.000 0.000 0.213 213 A C 1.482 178.924 177.584 -0.237 0.000 1.169 213 A CA 1.837 53.619 52.037 -0.424 0.000 0.724 213 A CB 0.142 18.631 19.000 -0.852 0.000 0.840 213 A HN 0.611 nan 8.150 nan 0.000 0.463 214 D N -1.789 118.488 120.400 -0.205 0.000 2.829 214 D HA 0.232 4.872 4.640 0.000 0.000 0.250 214 D C 0.555 176.764 176.300 -0.151 0.000 1.304 214 D CA 0.920 54.830 54.000 -0.150 0.000 1.197 214 D CB -0.326 40.381 40.800 -0.156 0.000 1.501 214 D HN 0.516 nan 8.370 nan 0.000 0.424 215 V N -1.227 118.566 119.914 -0.202 0.000 3.181 215 V HA 0.589 4.709 4.120 0.000 0.000 0.314 215 V C -0.086 175.815 176.094 -0.323 0.000 1.173 215 V CA -1.415 60.730 62.300 -0.258 0.000 1.052 215 V CB 1.711 33.359 31.823 -0.291 0.000 1.123 215 V HN 0.123 nan 8.190 nan 0.000 0.454 216 I N 2.586 122.984 120.570 -0.286 0.000 2.471 216 I HA 0.342 4.513 4.170 0.000 0.000 0.286 216 I C 0.388 176.268 176.117 -0.395 0.000 1.079 216 I CA 0.064 61.233 61.300 -0.218 0.000 1.398 216 I CB -0.140 37.793 38.000 -0.112 0.000 1.403 216 I HN 0.680 nan 8.210 nan 0.000 0.530 217 H N 3.628 122.683 119.070 -0.026 0.000 2.858 217 H HA 0.558 5.114 4.556 0.001 0.000 0.318 217 H C -0.766 174.704 175.328 0.236 0.000 1.419 217 H CA -0.844 55.239 56.048 0.058 0.000 1.373 217 H CB 2.180 31.851 29.762 -0.151 0.000 1.915 217 H HN 0.447 nan 8.280 nan 0.000 0.704 218 S N -0.003 116.038 115.700 0.568 0.000 2.614 218 S HA 0.210 4.681 4.470 0.000 0.000 0.275 218 S C -1.886 173.027 174.600 0.522 0.000 1.161 218 S CA -0.677 57.806 58.200 0.473 0.000 0.969 218 S CB 0.705 64.067 63.200 0.269 0.000 1.059 218 S HN 0.495 nan 8.310 nan 0.000 0.482 219 W N 4.026 125.404 121.300 0.130 0.000 2.391 219 W HA 0.651 5.311 4.660 0.000 0.000 0.311 219 W C -0.118 176.320 176.519 -0.134 0.000 1.087 219 W CA 0.053 57.244 57.345 -0.256 0.000 1.209 219 W CB 1.560 30.724 29.460 -0.494 0.000 1.273 219 W HN 0.596 nan 8.180 nan 0.000 0.482 220 T N 4.286 118.493 114.554 -0.578 0.000 2.889 220 T HA 0.597 4.947 4.350 0.000 0.000 0.315 220 T C -2.032 172.220 174.700 -0.746 0.000 1.291 220 T CA -0.598 61.238 62.100 -0.440 0.000 1.028 220 T CB 1.092 69.848 68.868 -0.186 0.000 1.235 220 T HN 0.127 nan 8.240 nan 0.000 0.491 221 V N 6.566 126.135 119.914 -0.574 0.000 2.445 221 V HA 0.327 4.447 4.120 0.000 0.000 0.283 221 V C -1.889 173.943 176.094 -0.436 0.000 1.014 221 V CA -1.540 60.378 62.300 -0.637 0.000 0.852 221 V CB 1.560 32.777 31.823 -1.009 0.000 1.021 221 V HN 0.673 nan 8.190 nan 0.000 0.435 222 P HA -0.223 nan 4.420 nan 0.000 0.216 222 P C 1.622 178.840 177.300 -0.138 0.000 1.154 222 P CA 2.051 65.070 63.100 -0.135 0.000 0.865 222 P CB 0.332 31.999 31.700 -0.055 0.000 0.789 223 A N -1.880 120.786 122.820 -0.257 0.000 2.070 223 A HA -0.154 4.167 4.320 0.000 0.000 0.220 223 A C 1.500 178.969 177.584 -0.192 0.000 1.159 223 A CA 1.359 53.267 52.037 -0.214 0.000 0.656 223 A CB -1.372 17.517 19.000 -0.185 0.000 0.800 223 A HN 0.111 nan 8.150 nan 0.000 0.453 224 F N -1.164 118.564 119.950 -0.370 0.000 2.746 224 F HA 0.345 4.872 4.527 0.000 0.000 0.297 224 F C 1.857 177.473 175.800 -0.308 0.000 1.113 224 F CA -0.307 57.436 58.000 -0.428 0.000 1.367 224 F CB -0.829 37.778 39.000 -0.655 0.000 1.111 224 F HN 0.325 nan 8.300 nan 0.000 0.590 225 G N 1.411 110.166 108.800 -0.076 0.000 2.198 225 G HA2 -0.119 3.841 3.960 0.000 0.000 0.257 225 G HA3 -0.119 3.841 3.960 0.000 0.000 0.257 225 G C -0.098 174.761 174.900 -0.068 0.000 1.042 225 G CA 0.279 45.329 45.100 -0.083 0.000 0.791 225 G HN 0.572 nan 8.290 nan 0.000 0.502 226 V N -3.590 116.297 119.914 -0.044 0.000 2.769 226 V HA 0.991 5.111 4.120 0.000 0.000 0.312 226 V C -0.296 175.814 176.094 0.028 0.000 1.061 226 V CA -0.992 61.316 62.300 0.013 0.000 0.931 226 V CB 2.246 34.135 31.823 0.111 0.000 1.010 226 V HN 0.665 nan 8.190 nan 0.000 0.433 227 K N 2.396 122.842 120.400 0.077 0.000 2.570 227 K HA 0.621 4.941 4.320 0.000 0.000 0.256 227 K C -1.846 174.832 176.600 0.129 0.000 0.939 227 K CA -0.472 55.872 56.287 0.095 0.000 0.833 227 K CB 2.267 34.800 32.500 0.055 0.000 1.318 227 K HN 0.933 nan 8.250 nan 0.000 0.433 228 Q N 2.839 122.745 119.800 0.178 0.000 2.280 228 Q HA 0.282 4.623 4.340 0.000 0.000 0.259 228 Q C -1.738 174.369 176.000 0.179 0.000 0.964 228 Q CA -0.496 55.398 55.803 0.152 0.000 0.844 228 Q CB 1.595 30.413 28.738 0.134 0.000 1.334 228 Q HN 0.601 nan 8.270 nan 0.000 0.423 229 D N 2.125 122.608 120.400 0.138 0.000 2.443 229 D HA 0.324 4.964 4.640 0.000 0.000 0.239 229 D C -0.503 175.885 176.300 0.147 0.000 1.136 229 D CA 0.492 54.580 54.000 0.147 0.000 0.879 229 D CB 0.941 41.794 40.800 0.088 0.000 1.195 229 D HN 0.565 nan 8.370 nan 0.000 0.443 230 A N 2.545 125.481 122.820 0.193 0.000 2.736 230 A HA 0.411 4.731 4.320 0.000 0.000 0.335 230 A C -0.330 177.295 177.584 0.069 0.000 1.446 230 A CA -0.683 51.452 52.037 0.163 0.000 1.028 230 A CB 0.086 19.269 19.000 0.305 0.000 1.154 230 A HN 0.305 nan 8.150 nan 0.000 0.507 231 V N 3.917 123.845 119.914 0.024 0.000 2.406 231 V HA 0.237 4.357 4.120 0.000 0.000 0.272 231 V C -2.248 173.822 176.094 -0.039 0.000 1.043 231 V CA -1.790 60.502 62.300 -0.013 0.000 0.915 231 V CB 1.138 32.955 31.823 -0.010 0.000 0.988 231 V HN 0.620 nan 8.190 nan 0.000 0.466 232 P HA 0.157 nan 4.420 nan 0.000 0.262 232 P C 1.017 178.284 177.300 -0.055 0.000 1.182 232 P CA 1.494 64.549 63.100 -0.074 0.000 0.761 232 P CB 0.488 32.138 31.700 -0.083 0.000 0.795 233 G N 2.361 111.129 108.800 -0.054 0.000 2.199 233 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 233 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 233 G C 0.168 175.048 174.900 -0.033 0.000 0.982 233 G CA -0.325 44.751 45.100 -0.040 0.000 0.632 233 G HN 0.573 nan 8.290 nan 0.000 0.529 234 R N -0.879 119.601 120.500 -0.034 0.000 2.686 234 R HA 0.709 5.049 4.340 0.000 0.000 0.286 234 R C -1.254 175.028 176.300 -0.030 0.000 0.969 234 R CA -0.927 55.157 56.100 -0.027 0.000 0.898 234 R CB 1.936 32.225 30.300 -0.018 0.000 1.183 234 R HN 0.148 nan 8.270 nan 0.000 0.456 235 L N 2.263 123.469 121.223 -0.029 0.000 2.298 235 L HA 0.664 5.004 4.340 0.000 0.000 0.284 235 L C -1.036 175.818 176.870 -0.026 0.000 1.013 235 L CA -0.103 54.717 54.840 -0.034 0.000 0.824 235 L CB 1.499 43.535 42.059 -0.039 0.000 1.221 235 L HN 0.808 nan 8.230 nan 0.000 0.418 236 A N 4.655 127.462 122.820 -0.022 0.000 2.356 236 A HA 0.835 5.155 4.320 0.000 0.000 0.323 236 A C -0.930 176.645 177.584 -0.014 0.000 1.119 236 A CA -0.590 51.442 52.037 -0.008 0.000 0.790 236 A CB 1.210 20.216 19.000 0.010 0.000 1.273 236 A HN 0.694 nan 8.150 nan 0.000 0.452 237 Q N -0.120 119.681 119.800 0.002 0.000 2.342 237 Q HA 0.624 4.964 4.340 0.000 0.000 0.267 237 Q C -1.273 174.760 176.000 0.054 0.000 1.038 237 Q CA -0.769 55.039 55.803 0.009 0.000 0.832 237 Q CB 2.410 31.152 28.738 0.007 0.000 1.323 237 Q HN 0.715 nan 8.270 nan 0.000 0.448 238 L N -1.511 119.755 121.223 0.072 0.000 2.327 238 L HA 0.793 5.134 4.340 0.000 0.000 0.258 238 L C -1.412 175.579 176.870 0.201 0.000 1.024 238 L CA -0.769 54.152 54.840 0.135 0.000 0.825 238 L CB 1.529 43.668 42.059 0.133 0.000 1.386 238 L HN 0.734 nan 8.230 nan 0.000 0.417 239 W N 1.489 122.813 121.300 0.040 0.000 3.033 239 W HA 0.801 5.462 4.660 0.000 0.000 0.336 239 W C -2.347 174.219 176.519 0.078 0.000 1.173 239 W CA -1.244 56.080 57.345 -0.035 0.000 1.185 239 W CB 1.198 30.603 29.460 -0.093 0.000 1.425 239 W HN 0.770 nan 8.180 nan 0.000 0.536 240 F N 0.559 120.438 119.950 -0.117 0.000 2.662 240 F HA 0.780 5.307 4.527 0.000 0.000 0.312 240 F C -1.426 174.284 175.800 -0.151 0.000 1.113 240 F CA -1.813 55.913 58.000 -0.456 0.000 0.951 240 F CB 1.837 40.505 39.000 -0.554 0.000 1.344 240 F HN 0.508 nan 8.300 nan 0.000 0.462 241 R N 2.155 122.624 120.500 -0.051 0.000 2.473 241 R HA 0.780 5.120 4.340 0.000 0.000 0.303 241 R C -1.320 174.920 176.300 -0.100 0.000 1.002 241 R CA -0.718 55.352 56.100 -0.049 0.000 0.884 241 R CB 1.507 31.874 30.300 0.111 0.000 1.173 241 R HN 1.130 nan 8.270 nan 0.000 0.464 242 A N 3.383 126.113 122.820 -0.150 0.000 2.401 242 A HA 0.199 4.519 4.320 0.000 0.000 0.259 242 A C 0.181 177.709 177.584 -0.094 0.000 1.103 242 A CA -0.293 51.604 52.037 -0.233 0.000 0.789 242 A CB 0.492 19.315 19.000 -0.295 0.000 1.035 242 A HN 0.981 nan 8.150 nan 0.000 0.491 243 E N 0.699 120.863 120.200 -0.061 0.000 2.476 243 E HA 0.072 4.422 4.350 0.000 0.000 0.199 243 E C 0.161 176.782 176.600 0.034 0.000 1.021 243 E CA 0.177 56.570 56.400 -0.011 0.000 0.907 243 E CB 0.293 29.985 29.700 -0.014 0.000 0.974 243 E HN 0.778 nan 8.360 nan 0.000 0.489 244 R N 0.305 120.853 120.500 0.079 0.000 2.710 244 R HA 0.409 4.750 4.340 0.000 0.000 0.270 244 R C -1.012 175.425 176.300 0.228 0.000 1.021 244 R CA -0.829 55.352 56.100 0.135 0.000 0.889 244 R CB 1.202 31.589 30.300 0.145 0.000 1.243 244 R HN -0.189 nan 8.270 nan 0.000 0.464 245 E N 0.218 120.522 120.200 0.173 0.000 2.373 245 E HA 0.518 4.868 4.350 0.000 0.000 0.263 245 E C 0.140 176.832 176.600 0.154 0.000 1.073 245 E CA 0.252 56.755 56.400 0.172 0.000 0.894 245 E CB 1.317 31.069 29.700 0.085 0.000 1.008 245 E HN 0.807 nan 8.360 nan 0.000 0.420 246 G N 0.941 109.790 108.800 0.082 0.000 2.352 246 G HA2 0.143 4.103 3.960 0.000 0.000 0.283 246 G HA3 0.143 4.103 3.960 0.000 0.000 0.283 246 G C -1.510 173.111 174.900 -0.465 0.000 1.308 246 G CA -1.047 43.899 45.100 -0.257 0.000 0.892 246 G HN 0.386 nan 8.290 nan 0.000 0.504 247 I N 0.274 120.365 120.570 -0.799 0.000 2.404 247 I HA 0.656 4.827 4.170 0.000 0.000 0.293 247 I C -1.090 174.287 176.117 -1.234 0.000 0.992 247 I CA -0.615 60.244 61.300 -0.736 0.000 1.149 247 I CB 1.623 39.358 38.000 -0.442 0.000 1.315 247 I HN 0.312 nan 8.210 nan 0.000 0.446 248 F N 5.534 125.106 119.950 -0.630 0.000 2.557 248 F HA 0.530 5.057 4.527 0.000 0.000 0.316 248 F C -0.656 174.698 175.800 -0.743 0.000 1.141 248 F CA -0.577 57.023 58.000 -0.667 0.000 0.922 248 F CB 1.406 39.986 39.000 -0.701 0.000 1.194 248 F HN 0.103 nan 8.300 nan 0.000 0.443 249 F N 1.040 120.895 119.950 -0.160 0.000 2.492 249 F HA 0.844 5.372 4.527 0.000 0.000 0.327 249 F C 0.621 176.245 175.800 -0.292 0.000 1.079 249 F CA -1.128 56.746 58.000 -0.211 0.000 0.967 249 F CB 1.893 40.788 39.000 -0.176 0.000 1.169 249 F HN 0.548 nan 8.300 nan 0.000 0.472 250 G N 0.556 109.279 108.800 -0.128 0.000 2.818 250 G HA2 0.710 4.670 3.960 0.000 0.000 0.286 250 G HA3 0.710 4.670 3.960 0.000 0.000 0.286 250 G C -1.854 172.948 174.900 -0.162 0.000 1.364 250 G CA -0.746 44.204 45.100 -0.249 0.000 0.938 250 G HN 0.486 nan 8.290 nan 0.000 0.490 251 Q N -1.126 118.589 119.800 -0.142 0.000 2.379 251 Q HA 0.342 4.682 4.340 0.000 0.000 0.278 251 Q C -0.979 175.042 176.000 0.035 0.000 1.068 251 Q CA -0.751 55.022 55.803 -0.050 0.000 0.816 251 Q CB 2.878 31.558 28.738 -0.097 0.000 1.387 251 Q HN 0.689 nan 8.270 nan 0.000 0.413 252 C N 1.448 120.864 119.300 0.193 0.000 2.590 252 C HA 0.112 4.572 4.460 0.000 0.000 0.411 252 C C 0.784 175.940 174.990 0.278 0.000 1.420 252 C CA 0.410 59.664 59.018 0.394 0.000 1.643 252 C CB -0.769 27.262 27.740 0.486 0.000 2.528 252 C HN 0.785 nan 8.230 nan 0.000 0.606 253 S N 3.241 119.135 115.700 0.324 0.000 2.651 253 S HA 0.248 4.718 4.470 0.000 0.000 0.246 253 S C -0.448 174.306 174.600 0.256 0.000 1.039 253 S CA -0.077 58.275 58.200 0.253 0.000 1.013 253 S CB -0.193 63.089 63.200 0.136 0.000 0.861 253 S HN 0.871 nan 8.310 nan 0.000 0.485 254 E N 1.603 121.981 120.200 0.297 0.000 2.274 254 E HA 0.406 4.756 4.350 0.000 0.000 0.269 254 E C -1.041 175.428 176.600 -0.218 0.000 0.891 254 E CA -0.742 55.697 56.400 0.064 0.000 0.784 254 E CB 0.927 30.651 29.700 0.040 0.000 1.225 254 E HN 0.107 nan 8.360 nan 0.000 0.412 255 L N 5.256 126.153 121.223 -0.544 0.000 2.601 255 L HA 0.114 4.454 4.340 0.000 0.000 0.277 255 L C 0.300 176.916 176.870 -0.424 0.000 1.219 255 L CA 0.720 55.003 54.840 -0.928 0.000 0.915 255 L CB 0.002 41.764 42.059 -0.496 0.000 1.160 255 L HN 0.828 nan 8.230 nan 0.000 0.494 256 C N 2.732 121.867 119.300 -0.275 0.000 3.626 256 C HA 0.864 5.324 4.460 0.000 0.000 0.276 256 C C 0.700 175.850 174.990 0.268 0.000 1.694 256 C CA -0.133 58.829 59.018 -0.093 0.000 1.785 256 C CB -1.058 26.560 27.740 -0.204 0.000 3.152 256 C HN 1.439 nan 8.230 nan 0.000 0.571 257 G N 1.320 110.254 108.800 0.224 0.000 2.342 257 G HA2 -0.066 3.894 3.960 0.000 0.000 0.220 257 G HA3 -0.066 3.894 3.960 0.000 0.000 0.220 257 G C 0.212 175.157 174.900 0.074 0.000 1.243 257 G CA -0.102 45.184 45.100 0.310 0.000 1.083 257 G HN 0.610 nan 8.290 nan 0.000 0.500 258 I N 0.241 120.696 120.570 -0.191 0.000 2.361 258 I HA 0.007 4.177 4.170 0.000 0.000 0.251 258 I C 1.715 177.541 176.117 -0.485 0.000 1.133 258 I CA 2.176 63.254 61.300 -0.370 0.000 1.413 258 I CB 0.017 37.787 38.000 -0.385 0.000 1.073 258 I HN 0.314 nan 8.210 nan 0.000 0.424 259 S N -0.960 114.130 115.700 -1.017 0.000 2.651 259 S HA 0.064 4.534 4.470 0.000 0.000 0.246 259 S C 0.986 175.483 174.600 -0.172 0.000 1.039 259 S CA -0.389 57.503 58.200 -0.514 0.000 1.013 259 S CB -0.198 62.720 63.200 -0.471 0.000 0.861 259 S HN 0.526 nan 8.310 nan 0.000 0.485 260 H N 3.055 122.031 119.070 -0.157 0.000 2.325 260 H HA -0.158 4.398 4.556 0.001 0.000 0.293 260 H C 1.911 177.181 175.328 -0.097 0.000 1.106 260 H CA 2.148 58.211 56.048 0.025 0.000 1.247 260 H CB -0.281 29.481 29.762 -0.001 0.000 1.359 260 H HN 0.430 nan 8.280 nan 0.000 0.488 261 A N -0.821 121.702 122.820 -0.495 0.000 2.209 261 A HA -0.044 4.276 4.320 0.000 0.000 0.212 261 A C 0.406 177.582 177.584 -0.680 0.000 1.158 261 A CA 0.815 52.398 52.037 -0.756 0.000 0.742 261 A CB -0.398 17.997 19.000 -1.008 0.000 0.790 261 A HN 0.533 nan 8.150 nan 0.000 0.472 262 Y N -0.710 119.551 120.300 -0.064 0.000 2.672 262 Y HA 0.414 4.964 4.550 0.000 0.000 0.272 262 Y C 0.255 176.212 175.900 0.096 0.000 1.055 262 Y CA -0.840 57.246 58.100 -0.023 0.000 1.151 262 Y CB -0.252 38.192 38.460 -0.025 0.000 1.190 262 Y HN 0.383 nan 8.280 nan 0.000 0.574 263 M N -0.218 119.520 119.600 0.230 0.000 2.850 263 M HA 0.546 5.026 4.480 0.000 0.000 0.288 263 M C -3.439 173.111 176.300 0.416 0.000 1.450 263 M CA -1.526 53.956 55.300 0.302 0.000 0.555 263 M CB 1.628 34.359 32.600 0.218 0.000 1.507 263 M HN -0.239 nan 8.290 nan 0.000 0.415 264 P HA 0.609 nan 4.420 nan 0.000 0.293 264 P C -0.788 176.674 177.300 0.271 0.000 1.304 264 P CA -0.300 62.929 63.100 0.215 0.000 0.767 264 P CB 1.469 33.191 31.700 0.038 0.000 1.247 265 I N -0.750 119.864 120.570 0.074 0.000 2.499 265 I HA 0.318 4.488 4.170 0.000 0.000 0.288 265 I C -0.302 175.868 176.117 0.088 0.000 1.048 265 I CA -0.135 61.155 61.300 -0.017 0.000 1.062 265 I CB 2.077 39.762 38.000 -0.525 0.000 1.238 265 I HN 0.090 nan 8.210 nan 0.000 0.426 266 T N 5.406 120.062 114.554 0.170 0.000 2.792 266 T HA 0.574 4.924 4.350 0.000 0.000 0.280 266 T C -0.477 174.259 174.700 0.060 0.000 0.990 266 T CA -0.520 61.660 62.100 0.134 0.000 0.960 266 T CB 1.642 70.659 68.868 0.248 0.000 0.939 266 T HN 0.157 nan 8.240 nan 0.000 0.439 267 V N 4.246 124.153 119.914 -0.012 0.000 2.448 267 V HA 0.468 4.588 4.120 0.000 0.000 0.295 267 V C -0.130 176.038 176.094 0.122 0.000 1.025 267 V CA -0.944 61.419 62.300 0.105 0.000 0.859 267 V CB 1.729 33.675 31.823 0.204 0.000 0.988 267 V HN 0.722 nan 8.190 nan 0.000 0.431 268 K N 3.584 124.040 120.400 0.093 0.000 2.307 268 K HA 0.642 4.963 4.320 0.000 0.000 0.263 268 K C -1.126 175.544 176.600 0.117 0.000 0.973 268 K CA -0.578 55.748 56.287 0.065 0.000 0.846 268 K CB 2.165 34.643 32.500 -0.036 0.000 1.100 268 K HN 0.465 nan 8.250 nan 0.000 0.438 269 V N 4.517 124.572 119.914 0.235 0.000 2.370 269 V HA 0.313 4.433 4.120 0.000 0.000 0.279 269 V C 0.153 176.317 176.094 0.117 0.000 1.029 269 V CA -0.700 61.720 62.300 0.200 0.000 0.870 269 V CB 1.045 33.062 31.823 0.323 0.000 0.984 269 V HN 0.585 nan 8.190 nan 0.000 0.451 270 V N 1.945 121.896 119.914 0.060 0.000 3.158 270 V HA 0.826 4.947 4.120 0.000 0.000 0.311 270 V C 0.229 176.361 176.094 0.064 0.000 1.181 270 V CA -0.691 61.646 62.300 0.060 0.000 1.054 270 V CB 1.907 33.765 31.823 0.059 0.000 1.085 270 V HN 0.858 nan 8.190 nan 0.000 0.446 271 S N -0.387 115.357 115.700 0.072 0.000 2.576 271 S HA 0.141 4.611 4.470 0.000 0.000 0.272 271 S C 0.820 175.488 174.600 0.113 0.000 1.352 271 S CA 0.678 58.923 58.200 0.074 0.000 1.021 271 S CB 0.228 63.468 63.200 0.067 0.000 0.887 271 S HN 0.865 nan 8.310 nan 0.000 0.542 272 E N 1.049 121.310 120.200 0.102 0.000 2.130 272 E HA -0.199 4.151 4.350 0.000 0.000 0.196 272 E C 2.003 178.712 176.600 0.183 0.000 0.998 272 E CA 1.757 58.248 56.400 0.153 0.000 0.806 272 E CB -0.106 29.657 29.700 0.104 0.000 0.738 272 E HN 0.764 nan 8.360 nan 0.000 0.459 273 E N 0.291 120.566 120.200 0.125 0.000 2.072 273 E HA -0.109 4.241 4.350 0.000 0.000 0.190 273 E C 2.171 178.843 176.600 0.120 0.000 0.982 273 E CA 0.726 57.189 56.400 0.105 0.000 0.803 273 E CB -0.080 29.664 29.700 0.073 0.000 0.755 273 E HN 0.197 nan 8.360 nan 0.000 0.453 274 A N 1.130 124.027 122.820 0.129 0.000 1.933 274 A HA -0.223 4.097 4.320 0.000 0.000 0.218 274 A C 2.054 179.766 177.584 0.213 0.000 1.175 274 A CA 1.397 53.519 52.037 0.141 0.000 0.628 274 A CB -0.755 18.312 19.000 0.111 0.000 0.814 274 A HN 0.370 nan 8.150 nan 0.000 0.444 275 Y N 0.733 121.095 120.300 0.104 0.000 2.145 275 Y HA -0.095 4.455 4.550 0.000 0.000 0.286 275 Y C 2.650 178.685 175.900 0.225 0.000 1.145 275 Y CA 1.174 59.363 58.100 0.149 0.000 1.148 275 Y CB -0.790 37.730 38.460 0.100 0.000 0.981 275 Y HN 0.304 nan 8.280 nan 0.000 0.507 276 A N 0.744 123.590 122.820 0.043 0.000 1.883 276 A HA -0.189 4.132 4.320 0.000 0.000 0.217 276 A C 2.484 180.056 177.584 -0.020 0.000 1.186 276 A CA 2.397 54.401 52.037 -0.056 0.000 0.624 276 A CB -1.613 17.404 19.000 0.028 0.000 0.822 276 A HN 0.648 nan 8.150 nan 0.000 0.444 277 A N -1.670 121.188 122.820 0.062 0.000 1.902 277 A HA -0.179 4.141 4.320 0.000 0.000 0.217 277 A C 2.004 179.647 177.584 0.098 0.000 1.181 277 A CA 1.662 53.743 52.037 0.073 0.000 0.623 277 A CB -0.952 18.104 19.000 0.093 0.000 0.818 277 A HN 0.892 nan 8.150 nan 0.000 0.443 278 W N 0.720 121.989 121.300 -0.051 0.000 2.355 278 W HA -0.159 4.501 4.660 0.000 0.000 0.309 278 W C 1.776 178.263 176.519 -0.053 0.000 1.206 278 W CA 1.911 59.239 57.345 -0.029 0.000 1.284 278 W CB -0.353 29.092 29.460 -0.023 0.000 1.145 278 W HN 0.258 nan 8.180 nan 0.000 0.502 279 L N 0.391 121.519 121.223 -0.158 0.000 2.012 279 L HA -0.249 4.091 4.340 0.000 0.000 0.210 279 L C 2.514 179.225 176.870 -0.266 0.000 1.073 279 L CA 2.050 56.648 54.840 -0.404 0.000 0.748 279 L CB -1.134 40.689 42.059 -0.393 0.000 0.891 279 L HN 0.004 nan 8.230 nan 0.000 0.431 280 E N 0.410 120.527 120.200 -0.138 0.000 2.110 280 E HA -0.242 4.108 4.350 0.000 0.000 0.193 280 E C 2.144 178.698 176.600 -0.076 0.000 0.988 280 E CA 1.357 57.726 56.400 -0.051 0.000 0.804 280 E CB -0.107 29.597 29.700 0.006 0.000 0.745 280 E HN 0.394 nan 8.360 nan 0.000 0.458 281 Q N -1.093 118.634 119.800 -0.120 0.000 2.234 281 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 281 Q C 1.421 177.232 176.000 -0.315 0.000 0.980 281 Q CA 1.640 57.328 55.803 -0.192 0.000 0.869 281 Q CB -0.190 28.431 28.738 -0.195 0.000 0.912 281 Q HN 0.509 nan 8.270 nan 0.000 0.436 282 H N -1.871 116.957 119.070 -0.404 0.000 2.563 282 H HA 0.091 4.647 4.556 0.000 0.000 0.264 282 H C -0.044 174.995 175.328 -0.482 0.000 0.957 282 H CA 0.110 55.892 56.048 -0.442 0.000 1.173 282 H CB 0.190 29.583 29.762 -0.616 0.000 1.420 282 H HN 0.216 nan 8.280 nan 0.000 0.551 283 H N 0.895 119.759 119.070 -0.343 0.000 2.819 283 H HA 0.047 4.603 4.556 0.000 0.000 0.303 283 H C -0.490 174.629 175.328 -0.347 0.000 1.058 283 H CA -0.340 55.514 56.048 -0.324 0.000 1.471 283 H CB 0.213 29.906 29.762 -0.115 0.000 1.480 283 H HN 0.451 nan 8.280 nan 0.000 0.517 284 H N 4.458 123.372 119.070 -0.261 0.000 2.552 284 H HA 0.194 4.750 4.556 0.000 0.000 0.311 284 H C -0.140 174.988 175.328 -0.332 0.000 1.071 284 H CA -0.658 55.206 56.048 -0.306 0.000 1.307 284 H CB 0.930 30.615 29.762 -0.127 0.000 1.416 284 H HN 0.686 nan 8.280 nan 0.000 0.464 285 H N 0.000 118.964 119.070 -0.176 0.000 2.539 285 H HA 0.000 4.556 4.556 0.000 0.000 0.296 285 H CA 0.000 55.932 56.048 -0.193 0.000 1.023 285 H CB 0.000 29.672 29.762 -0.151 0.000 1.292 285 H HN 0.000 nan 8.280 nan 0.000 0.496