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 3ghe_1_L DATA FIRST_RESID 1 DATA SEQUENCE QSALTQPASX VSGSPGQSIT IScTGTVNGY NYVSWYQQYA GKAPKLIIFD DATA SEQUENCE VSKRPSGVSN RFSGSKSGDT ASLTISGLQA EDEADYHcSS YTSSYVLFGG DATA SEQUENCE GTKLTLGQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DSSPVKAGVE TTTPSKQSNN KYAASSYLSL TPEQWKSHRS YScQVTHEGS DATA SEQUENCE TVEKTVAPT 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 0.000 175.970 176.000 -0.050 0.000 1.003 1 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 1 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 2 S N -0.233 115.434 115.700 -0.056 0.000 2.543 2 S HA 0.923 5.377 4.470 -0.026 0.000 0.271 2 S C -1.004 173.564 174.600 -0.053 0.000 1.148 2 S CA -0.145 58.016 58.200 -0.066 0.000 0.914 2 S CB 2.152 65.290 63.200 -0.105 0.000 1.096 2 S HN 0.683 nan 8.310 nan 0.000 0.471 3 A N 2.555 125.349 122.820 -0.043 0.000 2.472 3 A HA 0.477 4.781 4.320 -0.026 0.000 0.312 3 A C -1.114 176.458 177.584 -0.019 0.000 1.023 3 A CA -0.866 51.155 52.037 -0.026 0.000 0.938 3 A CB 0.109 19.101 19.000 -0.013 0.000 1.176 3 A HN 0.946 nan 8.150 nan 0.000 0.366 4 L N 1.586 122.797 121.223 -0.019 0.000 2.426 4 L HA 0.529 4.853 4.340 -0.026 0.000 0.271 4 L C 0.275 177.150 176.870 0.009 0.000 1.169 4 L CA 0.005 54.833 54.840 -0.020 0.000 0.836 4 L CB 1.087 43.120 42.059 -0.044 0.000 1.112 4 L HN 0.705 nan 8.230 nan 0.000 0.465 5 T N 2.598 117.162 114.554 0.017 0.000 2.847 5 T HA 0.411 4.745 4.350 -0.026 0.000 0.291 5 T C -0.658 174.079 174.700 0.061 0.000 0.998 5 T CA -0.752 61.371 62.100 0.038 0.000 0.967 5 T CB 1.332 70.218 68.868 0.031 0.000 0.954 5 T HN 0.613 nan 8.240 nan 0.000 0.441 6 Q N 2.651 122.500 119.800 0.083 0.000 2.372 6 Q HA 0.614 4.938 4.340 -0.026 0.000 0.273 6 Q C -2.917 173.143 176.000 0.100 0.000 1.078 6 Q CA -2.569 53.306 55.803 0.120 0.000 0.806 6 Q CB 1.756 30.602 28.738 0.180 0.000 1.332 6 Q HN 0.263 nan 8.270 nan 0.000 0.435 7 P HA -0.082 nan 4.420 nan 0.000 0.264 7 P C 0.135 177.476 177.300 0.068 0.000 1.183 7 P CA 0.416 63.553 63.100 0.062 0.000 0.763 7 P CB 0.953 32.680 31.700 0.046 0.000 0.807 8 A N 3.344 126.195 122.820 0.053 0.000 1.978 8 A HA -0.065 4.239 4.320 -0.026 0.000 0.220 8 A C 1.163 178.776 177.584 0.049 0.000 1.170 8 A CA 1.940 54.009 52.037 0.054 0.000 0.636 8 A CB -0.681 18.343 19.000 0.039 0.000 0.810 8 A HN 0.824 nan 8.150 nan 0.000 0.448 12 S N 0.168 115.850 115.700 -0.030 0.000 2.599 12 S HA 1.049 5.503 4.470 -0.026 0.000 0.294 12 S C -0.003 174.581 174.600 -0.025 0.000 1.094 12 S CA -0.115 58.072 58.200 -0.021 0.000 0.931 12 S CB 1.909 65.093 63.200 -0.027 0.000 1.093 12 S HN 2.033 nan 8.310 nan 0.000 0.488 13 G N 0.533 109.326 108.800 -0.010 0.000 2.667 13 G HA2 0.524 4.469 3.960 -0.026 0.000 0.294 13 G HA3 0.524 4.469 3.960 -0.026 0.000 0.294 13 G C -1.447 173.456 174.900 0.005 0.000 1.467 13 G CA -0.513 44.576 45.100 -0.018 0.000 0.852 13 G HN 0.597 nan 8.290 nan 0.000 0.521 14 S N 1.042 116.743 115.700 0.002 0.000 2.617 14 S HA 0.676 5.130 4.470 -0.026 0.000 0.283 14 S C -2.471 172.130 174.600 0.003 0.000 1.189 14 S CA -0.994 57.215 58.200 0.015 0.000 1.036 14 S CB 1.761 64.971 63.200 0.015 0.000 1.014 14 S HN 0.448 nan 8.310 nan 0.000 0.522 15 P HA 0.117 nan 4.420 nan 0.000 0.263 15 P C 0.981 178.275 177.300 -0.009 0.000 1.175 15 P CA 1.348 64.450 63.100 0.004 0.000 0.761 15 P CB 0.080 31.787 31.700 0.012 0.000 0.794 16 G N 1.603 110.392 108.800 -0.020 0.000 2.268 16 G HA2 -0.254 3.690 3.960 -0.026 0.000 0.240 16 G HA3 -0.254 3.690 3.960 -0.026 0.000 0.240 16 G C 0.311 175.187 174.900 -0.040 0.000 1.010 16 G CA -0.165 44.919 45.100 -0.027 0.000 0.618 16 G HN 0.562 nan 8.290 nan 0.000 0.516 17 Q N 0.440 120.214 119.800 -0.043 0.000 2.414 17 Q HA 0.661 4.985 4.340 -0.026 0.000 0.206 17 Q C 0.087 176.036 176.000 -0.084 0.000 1.058 17 Q CA 0.204 55.974 55.803 -0.055 0.000 1.025 17 Q CB 0.860 29.569 28.738 -0.047 0.000 1.196 17 Q HN 0.295 nan 8.270 nan 0.000 0.586 18 S N 0.070 115.715 115.700 -0.092 0.000 2.578 18 S HA 0.703 5.157 4.470 -0.026 0.000 0.301 18 S C -0.903 173.618 174.600 -0.131 0.000 1.091 18 S CA -0.655 57.469 58.200 -0.126 0.000 1.032 18 S CB 1.007 64.138 63.200 -0.115 0.000 1.064 18 S HN 0.475 nan 8.310 nan 0.000 0.508 19 I N 0.967 121.432 120.570 -0.174 0.000 2.913 19 I HA 0.513 4.667 4.170 -0.026 0.000 0.302 19 I C -1.377 174.615 176.117 -0.208 0.000 1.246 19 I CA -0.142 61.056 61.300 -0.169 0.000 1.010 19 I CB 2.421 40.319 38.000 -0.171 0.000 1.259 19 I HN 0.552 nan 8.210 nan 0.000 0.434 20 T N 6.619 121.069 114.554 -0.173 0.000 2.886 20 T HA 0.609 4.943 4.350 -0.026 0.000 0.292 20 T C -0.745 173.861 174.700 -0.156 0.000 1.012 20 T CA -0.320 61.669 62.100 -0.186 0.000 0.982 20 T CB 1.500 70.288 68.868 -0.132 0.000 1.018 20 T HN 0.275 nan 8.240 nan 0.000 0.451 21 I N 2.863 123.314 120.570 -0.198 0.000 2.406 21 I HA 0.432 4.586 4.170 -0.026 0.000 0.290 21 I C 0.577 176.715 176.117 0.034 0.000 0.999 21 I CA -0.728 60.520 61.300 -0.087 0.000 1.124 21 I CB 1.886 39.815 38.000 -0.118 0.000 1.289 21 I HN 0.667 nan 8.210 nan 0.000 0.441 22 S N 4.215 119.987 115.700 0.119 0.000 2.687 22 S HA 0.623 5.077 4.470 -0.026 0.000 0.283 22 S C -0.506 174.255 174.600 0.267 0.000 1.170 22 S CA -0.691 57.617 58.200 0.180 0.000 1.008 22 S CB 2.012 65.268 63.200 0.094 0.000 1.026 22 S HN 0.784 nan 8.310 nan 0.000 0.541 23 c N 3.052 121.786 118.600 0.224 0.000 3.171 23 c HA 0.583 5.137 4.570 -0.026 0.000 0.336 23 c C 0.200 174.323 174.090 0.054 0.000 1.035 23 c CA 0.008 56.411 56.329 0.124 0.000 1.361 23 c CB -0.626 41.901 42.510 0.029 0.000 1.804 23 c HN 1.147 nan 8.230 nan 0.000 0.535 24 T N 1.098 115.677 114.554 0.042 0.000 2.849 24 T HA 0.613 4.947 4.350 -0.026 0.000 0.284 24 T C 1.253 175.953 174.700 0.000 0.000 1.004 24 T CA 0.744 62.857 62.100 0.022 0.000 1.021 24 T CB 1.478 70.361 68.868 0.025 0.000 1.013 24 T HN 2.325 nan 8.240 nan 0.000 0.527 25 G N 0.443 109.239 108.800 -0.005 0.000 2.176 25 G HA2 -0.247 3.697 3.960 -0.026 0.000 0.232 25 G HA3 -0.247 3.697 3.960 -0.026 0.000 0.232 25 G C 0.417 175.297 174.900 -0.032 0.000 0.986 25 G CA 0.769 45.858 45.100 -0.018 0.000 0.643 25 G HN 1.411 nan 8.290 nan 0.000 0.522 26 T N -2.712 111.820 114.554 -0.036 0.000 3.332 26 T HA 0.481 4.815 4.350 -0.026 0.000 0.367 26 T C 1.764 176.457 174.700 -0.012 0.000 1.244 26 T CA 1.477 63.553 62.100 -0.041 0.000 0.977 26 T CB 0.547 69.371 68.868 -0.073 0.000 1.784 26 T HN 1.146 nan 8.240 nan 0.000 0.553 27 V N 1.218 121.201 119.914 0.116 0.000 2.488 27 V HA 0.000 4.104 4.120 -0.026 0.000 0.246 27 V C 2.098 178.233 176.094 0.068 0.000 1.046 27 V CA 1.560 63.899 62.300 0.066 0.000 1.053 27 V CB -1.178 30.648 31.823 0.005 0.000 0.679 27 V HN 0.720 nan 8.190 nan 0.000 0.458 28 N N 0.747 119.475 118.700 0.046 0.000 2.515 28 N HA 0.032 4.756 4.740 -0.026 0.000 0.185 28 N C 1.349 176.804 175.510 -0.091 0.000 1.109 28 N CA 1.217 54.259 53.050 -0.014 0.000 0.903 28 N CB 0.434 38.902 38.487 -0.032 0.000 0.969 28 N HN 0.635 nan 8.380 nan 0.000 0.450 29 G N -1.408 107.367 108.800 -0.041 0.000 3.443 29 G HA2 -0.049 3.895 3.960 -0.026 0.000 0.252 29 G HA3 -0.049 3.895 3.960 -0.026 0.000 0.252 29 G C 0.886 175.881 174.900 0.158 0.000 1.015 29 G CA -0.317 44.680 45.100 -0.171 0.000 0.891 29 G HN 0.195 nan 8.290 nan 0.000 0.510 30 Y N 1.966 122.309 120.300 0.072 0.000 2.151 30 Y HA -0.189 4.346 4.550 -0.026 0.000 0.284 30 Y C 2.240 178.195 175.900 0.092 0.000 1.166 30 Y CA 2.090 60.245 58.100 0.092 0.000 1.163 30 Y CB 0.161 38.657 38.460 0.061 0.000 0.974 30 Y HN 0.175 nan 8.280 nan 0.000 0.511 31 N N -0.766 118.115 118.700 0.301 0.000 2.515 31 N HA -0.167 4.557 4.740 -0.026 0.000 0.185 31 N C -0.512 175.061 175.510 0.105 0.000 1.109 31 N CA 0.482 53.648 53.050 0.193 0.000 0.903 31 N CB -0.407 38.193 38.487 0.188 0.000 0.969 31 N HN 0.393 nan 8.380 nan 0.000 0.450 32 Y N 1.767 122.083 120.300 0.028 0.000 2.616 32 Y HA 0.258 4.792 4.550 -0.027 0.000 0.350 32 Y C -0.590 175.316 175.900 0.011 0.000 1.119 32 Y CA -0.189 57.929 58.100 0.030 0.000 1.467 32 Y CB 0.051 38.525 38.460 0.024 0.000 1.287 32 Y HN -0.335 nan 8.280 nan 0.000 0.504 33 V N 4.561 124.327 119.914 -0.246 0.000 2.932 33 V HA 0.597 4.701 4.120 -0.026 0.000 0.307 33 V C -0.931 175.009 176.094 -0.257 0.000 1.147 33 V CA -0.548 61.626 62.300 -0.210 0.000 0.951 33 V CB 2.249 34.000 31.823 -0.121 0.000 1.031 33 V HN 0.677 nan 8.190 nan 0.000 0.426 34 S N 1.932 117.451 115.700 -0.301 0.000 2.638 34 S HA 0.878 5.332 4.470 -0.026 0.000 0.274 34 S C -2.036 172.371 174.600 -0.322 0.000 1.157 34 S CA -0.848 57.221 58.200 -0.217 0.000 0.826 34 S CB 2.064 65.123 63.200 -0.235 0.000 1.139 34 S HN 0.580 nan 8.310 nan 0.000 0.474 35 W N -0.299 120.917 121.300 -0.141 0.000 3.022 35 W HA 0.705 5.348 4.660 -0.027 0.000 0.335 35 W C -1.778 174.656 176.519 -0.142 0.000 1.133 35 W CA -0.474 56.883 57.345 0.020 0.000 1.219 35 W CB 1.474 30.986 29.460 0.085 0.000 1.409 35 W HN 0.692 nan 8.180 nan 0.000 0.507 36 Y N 1.104 121.654 120.300 0.417 0.000 2.499 36 Y HA 0.418 4.952 4.550 -0.026 0.000 0.347 36 Y C -0.060 175.922 175.900 0.136 0.000 0.987 36 Y CA -1.349 56.909 58.100 0.262 0.000 1.044 36 Y CB 2.308 40.929 38.460 0.268 0.000 1.245 36 Y HN 0.330 nan 8.280 nan 0.000 0.461 37 Q N 2.610 122.453 119.800 0.071 0.000 2.274 37 Q HA 0.490 4.814 4.340 -0.026 0.000 0.260 37 Q C -1.505 174.328 176.000 -0.278 0.000 0.974 37 Q CA -0.843 54.738 55.803 -0.370 0.000 0.876 37 Q CB 1.954 30.409 28.738 -0.471 0.000 1.297 37 Q HN 0.799 nan 8.270 nan 0.000 0.446 38 Q N 3.351 122.898 119.800 -0.422 0.000 2.263 38 Q HA 0.272 4.596 4.340 -0.026 0.000 0.262 38 Q C -1.934 173.913 176.000 -0.256 0.000 0.984 38 Q CA -0.479 55.199 55.803 -0.208 0.000 0.813 38 Q CB 1.240 30.011 28.738 0.056 0.000 1.299 38 Q HN 0.725 nan 8.270 nan 0.000 0.428 39 Y N 1.015 121.307 120.300 -0.014 0.000 2.301 39 Y HA 0.493 5.026 4.550 -0.027 0.000 0.325 39 Y C 0.774 176.689 175.900 0.025 0.000 1.203 39 Y CA -0.467 57.637 58.100 0.007 0.000 1.255 39 Y CB 1.341 39.809 38.460 0.015 0.000 1.232 39 Y HN 0.735 nan 8.280 nan 0.000 0.501 40 A N 2.076 125.024 122.820 0.213 0.000 2.573 40 A HA 0.309 4.613 4.320 -0.026 0.000 0.250 40 A C 1.438 179.089 177.584 0.110 0.000 1.049 40 A CA 0.990 53.109 52.037 0.137 0.000 0.767 40 A CB -1.277 17.800 19.000 0.128 0.000 0.965 40 A HN 1.468 nan 8.150 nan 0.000 0.514 41 G N 1.889 110.738 108.800 0.082 0.000 2.205 41 G HA2 -0.237 3.707 3.960 -0.026 0.000 0.261 41 G HA3 -0.237 3.707 3.960 -0.026 0.000 0.261 41 G C 0.406 175.341 174.900 0.059 0.000 0.980 41 G CA 0.880 46.016 45.100 0.059 0.000 0.632 41 G HN 0.790 nan 8.290 nan 0.000 0.533 42 K N 0.415 120.868 120.400 0.088 0.000 2.210 42 K HA 0.845 5.149 4.320 -0.026 0.000 0.236 42 K C 0.593 177.231 176.600 0.062 0.000 1.016 42 K CA 0.017 56.356 56.287 0.087 0.000 0.913 42 K CB 1.147 33.738 32.500 0.152 0.000 1.141 42 K HN 0.634 nan 8.250 nan 0.000 0.462 43 A N 1.563 124.414 122.820 0.052 0.000 2.286 43 A HA 0.540 4.844 4.320 -0.026 0.000 0.286 43 A C -2.170 175.436 177.584 0.037 0.000 1.097 43 A CA -1.224 50.827 52.037 0.024 0.000 0.821 43 A CB -0.365 18.645 19.000 0.018 0.000 1.076 43 A HN 0.361 nan 8.150 nan 0.000 0.490 44 P HA 0.281 nan 4.420 nan 0.000 0.271 44 P C -0.732 176.645 177.300 0.128 0.000 1.233 44 P CA -0.102 63.037 63.100 0.064 0.000 0.789 44 P CB 0.404 32.092 31.700 -0.020 0.000 0.951 45 K N 1.590 122.108 120.400 0.197 0.000 2.581 45 K HA 0.346 4.651 4.320 -0.026 0.000 0.249 45 K C -1.370 175.350 176.600 0.199 0.000 0.966 45 K CA -0.878 55.512 56.287 0.172 0.000 0.811 45 K CB 0.976 33.511 32.500 0.058 0.000 1.223 45 K HN 0.229 nan 8.250 nan 0.000 0.438 46 L N 6.772 128.095 121.223 0.165 0.000 2.462 46 L HA 0.171 4.495 4.340 -0.026 0.000 0.272 46 L C 0.504 177.337 176.870 -0.062 0.000 1.166 46 L CA 0.748 55.514 54.840 -0.123 0.000 0.880 46 L CB 0.381 42.391 42.059 -0.082 0.000 1.142 46 L HN 0.798 nan 8.230 nan 0.000 0.473 47 I N 2.438 122.957 120.570 -0.086 0.000 4.456 47 I HA 0.419 4.573 4.170 -0.026 0.000 0.329 47 I C -0.306 175.809 176.117 -0.003 0.000 1.313 47 I CA -0.104 61.164 61.300 -0.053 0.000 1.205 47 I CB 0.600 38.525 38.000 -0.126 0.000 1.179 47 I HN 0.252 nan 8.210 nan 0.000 0.419 48 I N 2.609 123.198 120.570 0.033 0.000 2.649 48 I HA 0.419 4.574 4.170 -0.026 0.000 0.289 48 I C -1.269 174.874 176.117 0.045 0.000 1.222 48 I CA -0.420 60.895 61.300 0.024 0.000 1.046 48 I CB 2.156 40.254 38.000 0.162 0.000 1.272 48 I HN 0.143 nan 8.210 nan 0.000 0.425 49 F N 2.607 122.514 119.950 -0.071 0.000 2.629 49 F HA 0.659 5.170 4.527 -0.027 0.000 0.316 49 F C 0.006 175.744 175.800 -0.104 0.000 1.081 49 F CA -0.962 56.950 58.000 -0.146 0.000 0.954 49 F CB 0.986 39.888 39.000 -0.164 0.000 1.337 49 F HN 0.390 nan 8.300 nan 0.000 0.474 50 D N 1.595 122.018 120.400 0.037 0.000 2.689 50 D HA -0.154 4.471 4.640 -0.026 0.000 0.237 50 D C 0.997 177.262 176.300 -0.059 0.000 1.148 50 D CA 1.158 55.155 54.000 -0.006 0.000 0.656 50 D CB -0.992 39.842 40.800 0.056 0.000 1.050 50 D HN 0.881 nan 8.370 nan 0.000 0.426 51 V N -1.893 117.994 119.914 -0.045 0.000 0.465 51 V HA -0.454 3.650 4.120 -0.026 0.000 0.092 51 V C 1.424 177.525 176.094 0.012 0.000 2.474 51 V CA 2.966 65.270 62.300 0.006 0.000 3.680 51 V CB -1.505 30.328 31.823 0.016 0.000 0.959 51 V HN 0.841 nan 8.190 nan 0.000 1.006 52 S N -1.988 113.668 115.700 -0.074 0.000 3.093 52 S HA 0.399 4.853 4.470 -0.026 0.000 0.251 52 S C -0.312 174.165 174.600 -0.204 0.000 0.905 52 S CA -0.508 57.634 58.200 -0.097 0.000 1.124 52 S CB 0.402 63.572 63.200 -0.049 0.000 1.124 52 S HN 0.717 nan 8.310 nan 0.000 0.574 53 K N 1.464 121.613 120.400 -0.418 0.000 2.110 53 K HA 0.538 4.842 4.320 -0.026 0.000 0.263 53 K C -0.419 175.823 176.600 -0.596 0.000 0.975 53 K CA -0.582 55.342 56.287 -0.605 0.000 0.895 53 K CB 1.351 33.233 32.500 -1.030 0.000 1.060 53 K HN 0.174 nan 8.250 nan 0.000 0.448 54 R N 2.386 122.695 120.500 -0.319 0.000 2.387 54 R HA 0.313 4.637 4.340 -0.026 0.000 0.314 54 R C -2.432 173.876 176.300 0.012 0.000 0.958 54 R CA -1.932 54.090 56.100 -0.129 0.000 0.846 54 R CB 1.215 31.482 30.300 -0.054 0.000 1.147 54 R HN 0.385 nan 8.270 nan 0.000 0.447 55 P HA -0.021 nan 4.420 nan 0.000 0.272 55 P C -0.534 176.816 177.300 0.084 0.000 1.223 55 P CA -0.242 62.972 63.100 0.189 0.000 0.784 55 P CB 0.715 32.513 31.700 0.162 0.000 0.923 56 S N 0.958 116.704 115.700 0.076 0.000 2.549 56 S HA 0.379 4.833 4.470 -0.026 0.000 0.286 56 S C 1.271 175.892 174.600 0.034 0.000 1.314 56 S CA 0.358 58.586 58.200 0.047 0.000 1.062 56 S CB -0.037 63.189 63.200 0.044 0.000 0.865 56 S HN 0.968 nan 8.310 nan 0.000 0.498 57 G N 1.398 110.214 108.800 0.026 0.000 2.284 57 G HA2 -0.226 3.718 3.960 -0.026 0.000 0.216 57 G HA3 -0.226 3.718 3.960 -0.026 0.000 0.216 57 G C -0.008 174.897 174.900 0.007 0.000 1.009 57 G CA -0.210 44.902 45.100 0.020 0.000 0.625 57 G HN 1.163 nan 8.290 nan 0.000 0.501 58 V N 2.471 122.380 119.914 -0.008 0.000 2.488 58 V HA 0.562 4.667 4.120 -0.026 0.000 0.277 58 V C 1.314 177.413 176.094 0.009 0.000 1.046 58 V CA 0.479 62.746 62.300 -0.055 0.000 0.986 58 V CB 1.391 33.156 31.823 -0.095 0.000 0.989 58 V HN 0.693 nan 8.190 nan 0.000 0.475 59 S N 4.023 119.758 115.700 0.058 0.000 2.558 59 S HA -0.030 4.424 4.470 -0.026 0.000 0.293 59 S C 1.376 176.104 174.600 0.213 0.000 1.292 59 S CA -0.055 58.250 58.200 0.174 0.000 1.063 59 S CB -0.000 63.379 63.200 0.300 0.000 0.831 59 S HN 0.980 nan 8.310 nan 0.000 0.499 60 N N 4.597 123.369 118.700 0.122 0.000 2.609 60 N HA -0.063 4.661 4.740 -0.026 0.000 0.190 60 N C 1.166 176.719 175.510 0.072 0.000 1.157 60 N CA 0.640 53.739 53.050 0.081 0.000 0.918 60 N CB -0.158 38.352 38.487 0.038 0.000 0.978 60 N HN 0.604 nan 8.380 nan 0.000 0.448 61 R N -0.988 119.579 120.500 0.112 0.000 2.236 61 R HA 0.112 4.436 4.340 -0.026 0.000 0.208 61 R C -0.398 175.793 176.300 -0.181 0.000 1.036 61 R CA 0.339 56.410 56.100 -0.048 0.000 1.001 61 R CB -0.045 30.192 30.300 -0.104 0.000 0.896 61 R HN 0.211 nan 8.270 nan 0.000 0.464 62 F N 0.889 120.799 119.950 -0.066 0.000 2.391 62 F HA 0.208 4.718 4.527 -0.027 0.000 0.359 62 F C 0.453 176.181 175.800 -0.121 0.000 1.122 62 F CA -0.648 57.288 58.000 -0.105 0.000 1.120 62 F CB 1.438 40.399 39.000 -0.065 0.000 1.142 62 F HN -0.157 nan 8.300 nan 0.000 0.483 63 S N 1.429 117.101 115.700 -0.047 0.000 2.570 63 S HA 0.953 5.407 4.470 -0.026 0.000 0.286 63 S C -0.526 173.994 174.600 -0.133 0.000 1.099 63 S CA -0.902 57.256 58.200 -0.071 0.000 0.913 63 S CB 1.920 65.076 63.200 -0.075 0.000 1.085 63 S HN 0.841 nan 8.310 nan 0.000 0.480 64 G N 0.414 109.161 108.800 -0.089 0.000 2.524 64 G HA2 0.716 4.660 3.960 -0.026 0.000 0.310 64 G HA3 0.716 4.660 3.960 -0.026 0.000 0.310 64 G C -0.722 174.172 174.900 -0.009 0.000 1.279 64 G CA -0.612 44.449 45.100 -0.065 0.000 0.974 64 G HN 1.423 nan 8.290 nan 0.000 0.484 65 S N 0.013 115.729 115.700 0.027 0.000 2.671 65 S HA 0.858 5.312 4.470 -0.026 0.000 0.277 65 S C -0.994 173.647 174.600 0.068 0.000 1.165 65 S CA -0.981 57.242 58.200 0.038 0.000 0.822 65 S CB 2.578 65.785 63.200 0.013 0.000 1.150 65 S HN 0.913 nan 8.310 nan 0.000 0.479 66 K N 0.107 120.544 120.400 0.061 0.000 2.557 66 K HA 0.610 4.914 4.320 -0.026 0.000 0.261 66 K C -1.988 174.665 176.600 0.088 0.000 0.932 66 K CA -0.346 55.964 56.287 0.039 0.000 0.829 66 K CB 1.891 34.347 32.500 -0.073 0.000 1.358 66 K HN 1.133 nan 8.250 nan 0.000 0.430 67 S N 1.872 117.618 115.700 0.078 0.000 2.603 67 S HA 0.718 5.172 4.470 -0.026 0.000 0.274 67 S C 0.303 174.965 174.600 0.104 0.000 1.168 67 S CA 0.017 58.291 58.200 0.123 0.000 0.963 67 S CB 1.257 64.508 63.200 0.086 0.000 1.078 67 S HN 1.357 nan 8.310 nan 0.000 0.477 68 G N 4.066 112.964 108.800 0.162 0.000 2.550 68 G HA2 -0.320 3.624 3.960 -0.026 0.000 0.277 68 G HA3 -0.320 3.624 3.960 -0.026 0.000 0.277 68 G C 0.123 175.071 174.900 0.080 0.000 1.190 68 G CA 1.098 46.276 45.100 0.129 0.000 0.971 68 G HN 1.510 nan 8.290 nan 0.000 0.559 69 D N -0.879 119.547 120.400 0.044 0.000 2.349 69 D HA 0.316 4.940 4.640 -0.026 0.000 0.214 69 D C 0.971 177.265 176.300 -0.010 0.000 1.063 69 D CA 1.002 55.005 54.000 0.005 0.000 0.847 69 D CB 0.168 40.979 40.800 0.019 0.000 0.933 69 D HN 0.475 nan 8.370 nan 0.000 0.513 70 T N 0.994 115.555 114.554 0.011 0.000 2.728 70 T HA 0.603 4.937 4.350 -0.026 0.000 0.296 70 T C -0.003 174.722 174.700 0.043 0.000 0.940 70 T CA -0.680 61.438 62.100 0.030 0.000 1.013 70 T CB 1.240 70.135 68.868 0.045 0.000 0.912 70 T HN 0.294 nan 8.240 nan 0.000 0.484 71 A N 3.269 126.134 122.820 0.074 0.000 2.304 71 A HA 0.772 5.076 4.320 -0.026 0.000 0.301 71 A C 0.148 177.924 177.584 0.320 0.000 1.132 71 A CA -0.623 51.512 52.037 0.163 0.000 0.819 71 A CB 0.768 19.850 19.000 0.136 0.000 1.094 71 A HN 0.678 nan 8.150 nan 0.000 0.492 72 S N 0.228 116.105 115.700 0.296 0.000 2.571 72 S HA 0.528 4.982 4.470 -0.026 0.000 0.284 72 S C -1.190 173.334 174.600 -0.126 0.000 1.128 72 S CA -0.411 57.876 58.200 0.144 0.000 0.970 72 S CB 1.345 64.563 63.200 0.029 0.000 1.039 72 S HN 0.786 nan 8.310 nan 0.000 0.485 73 L N 3.092 123.964 121.223 -0.585 0.000 2.317 73 L HA 0.758 5.082 4.340 -0.026 0.000 0.281 73 L C -0.554 175.990 176.870 -0.543 0.000 1.024 73 L CA 0.440 54.717 54.840 -0.940 0.000 0.810 73 L CB 1.569 42.513 42.059 -1.859 0.000 1.240 73 L HN 0.618 nan 8.230 nan 0.000 0.427 74 T N 6.354 120.660 114.554 -0.413 0.000 2.841 74 T HA 0.608 4.942 4.350 -0.026 0.000 0.285 74 T C -0.516 173.959 174.700 -0.376 0.000 0.991 74 T CA -0.154 61.748 62.100 -0.329 0.000 0.966 74 T CB 0.845 69.580 68.868 -0.221 0.000 0.962 74 T HN 0.424 nan 8.240 nan 0.000 0.438 75 I N 3.373 123.686 120.570 -0.428 0.000 2.382 75 I HA 0.394 4.548 4.170 -0.026 0.000 0.286 75 I C 0.582 176.474 176.117 -0.376 0.000 1.002 75 I CA -0.744 60.219 61.300 -0.561 0.000 1.135 75 I CB 1.714 39.274 38.000 -0.735 0.000 1.288 75 I HN 0.625 nan 8.210 nan 0.000 0.448 76 S N 3.489 118.998 115.700 -0.320 0.000 2.687 76 S HA 0.657 5.111 4.470 -0.026 0.000 0.283 76 S C 0.854 175.349 174.600 -0.174 0.000 1.170 76 S CA -0.087 57.992 58.200 -0.201 0.000 1.008 76 S CB 1.633 64.747 63.200 -0.144 0.000 1.026 76 S HN 1.128 nan 8.310 nan 0.000 0.541 77 G N 0.973 109.704 108.800 -0.115 0.000 2.393 77 G HA2 -0.221 3.724 3.960 -0.026 0.000 0.299 77 G HA3 -0.221 3.724 3.960 -0.026 0.000 0.299 77 G C -0.029 174.822 174.900 -0.081 0.000 0.990 77 G CA 0.159 45.211 45.100 -0.079 0.000 1.118 77 G HN 0.861 nan 8.290 nan 0.000 0.513 78 L N -0.617 120.548 121.223 -0.097 0.000 2.653 78 L HA 0.008 4.332 4.340 -0.026 0.000 0.288 78 L C 1.129 177.987 176.870 -0.020 0.000 1.243 78 L CA 0.954 55.746 54.840 -0.079 0.000 0.906 78 L CB 0.261 42.279 42.059 -0.068 0.000 1.154 78 L HN 0.521 nan 8.230 nan 0.000 0.498 79 Q N 1.544 121.354 119.800 0.016 0.000 2.399 79 Q HA 0.408 4.732 4.340 -0.026 0.000 0.276 79 Q C 0.668 176.718 176.000 0.084 0.000 1.098 79 Q CA -0.404 55.430 55.803 0.052 0.000 0.827 79 Q CB 1.897 30.679 28.738 0.073 0.000 1.386 79 Q HN 0.741 nan 8.270 nan 0.000 0.443 80 A N 1.263 124.130 122.820 0.078 0.000 1.978 80 A HA -0.244 4.060 4.320 -0.026 0.000 0.220 80 A C 1.584 179.248 177.584 0.133 0.000 1.170 80 A CA 2.126 54.218 52.037 0.092 0.000 0.636 80 A CB -0.531 18.507 19.000 0.063 0.000 0.810 80 A HN 0.854 nan 8.150 nan 0.000 0.448 81 E N -0.777 119.508 120.200 0.142 0.000 2.511 81 E HA -0.085 4.249 4.350 -0.026 0.000 0.196 81 E C 0.192 177.013 176.600 0.367 0.000 1.066 81 E CA 0.701 57.218 56.400 0.195 0.000 0.871 81 E CB -0.166 29.613 29.700 0.131 0.000 0.863 81 E HN 0.418 nan 8.360 nan 0.000 0.520 82 D N 1.692 122.282 120.400 0.315 0.000 2.347 82 D HA -0.070 4.554 4.640 -0.026 0.000 0.213 82 D C 0.144 176.681 176.300 0.395 0.000 0.985 82 D CA 0.425 54.659 54.000 0.391 0.000 0.879 82 D CB -0.043 40.894 40.800 0.228 0.000 0.919 82 D HN 0.370 nan 8.370 nan 0.000 0.526 83 E N 0.603 120.998 120.200 0.325 0.000 2.383 83 E HA 0.271 4.605 4.350 -0.026 0.000 0.257 83 E C -0.461 176.325 176.600 0.309 0.000 1.079 83 E CA -0.264 56.311 56.400 0.291 0.000 0.934 83 E CB 0.219 30.062 29.700 0.238 0.000 0.978 83 E HN 0.124 nan 8.360 nan 0.000 0.462 84 A N 4.655 127.614 122.820 0.231 0.000 2.552 84 A HA 0.310 4.614 4.320 -0.026 0.000 0.308 84 A C -1.556 176.008 177.584 -0.033 0.000 1.114 84 A CA -0.877 51.165 52.037 0.008 0.000 0.610 84 A CB 1.015 19.756 19.000 -0.433 0.000 1.402 84 A HN 0.592 nan 8.150 nan 0.000 0.563 85 D N -0.047 120.208 120.400 -0.243 0.000 2.163 85 D HA 0.613 5.237 4.640 -0.026 0.000 0.248 85 D C -1.671 174.280 176.300 -0.582 0.000 1.035 85 D CA 0.628 54.483 54.000 -0.242 0.000 0.872 85 D CB 1.205 41.889 40.800 -0.193 0.000 1.183 85 D HN 0.339 nan 8.370 nan 0.000 0.445 86 Y N 1.176 121.323 120.300 -0.255 0.000 2.350 86 Y HA 0.259 4.793 4.550 -0.027 0.000 0.338 86 Y C 0.309 176.152 175.900 -0.094 0.000 0.961 86 Y CA -0.722 57.332 58.100 -0.075 0.000 1.100 86 Y CB 1.515 40.050 38.460 0.125 0.000 1.179 86 Y HN 0.238 nan 8.280 nan 0.000 0.454 87 H N 1.972 121.318 119.070 0.459 0.000 2.489 87 H HA 0.482 5.022 4.556 -0.027 0.000 0.343 87 H C -0.524 174.958 175.328 0.256 0.000 1.086 87 H CA -1.033 55.223 56.048 0.347 0.000 1.198 87 H CB 1.425 31.362 29.762 0.291 0.000 1.490 87 H HN 0.823 nan 8.280 nan 0.000 0.504 88 c N 1.665 120.245 118.600 -0.034 0.000 2.370 88 c HA 0.769 5.323 4.570 -0.026 0.000 0.354 88 c C 0.831 174.753 174.090 -0.280 0.000 1.218 88 c CA -0.771 55.134 56.329 -0.708 0.000 2.154 88 c CB 0.836 42.556 42.510 -1.317 0.000 2.391 88 c HN 0.707 nan 8.230 nan 0.000 0.540 89 S N 1.080 116.568 115.700 -0.354 0.000 2.542 89 S HA 0.832 5.287 4.470 -0.026 0.000 0.293 89 S C -0.718 173.740 174.600 -0.236 0.000 1.089 89 S CA -0.105 57.883 58.200 -0.353 0.000 0.961 89 S CB 1.622 64.626 63.200 -0.326 0.000 1.062 89 S HN 1.419 nan 8.310 nan 0.000 0.483 90 S N 1.979 117.609 115.700 -0.118 0.000 2.625 90 S HA 0.562 5.016 4.470 -0.026 0.000 0.271 90 S C -1.817 172.894 174.600 0.186 0.000 1.161 90 S CA -0.612 57.639 58.200 0.085 0.000 0.820 90 S CB 0.954 64.137 63.200 -0.029 0.000 1.137 90 S HN 0.782 nan 8.310 nan 0.000 0.470 91 Y N 1.652 122.044 120.300 0.154 0.000 2.301 91 Y HA 0.634 5.168 4.550 -0.026 0.000 0.328 91 Y C 0.109 175.990 175.900 -0.031 0.000 1.242 91 Y CA 0.265 58.337 58.100 -0.046 0.000 1.323 91 Y CB 1.446 39.871 38.460 -0.058 0.000 1.266 91 Y HN 0.645 nan 8.280 nan 0.000 0.527 92 T N 2.776 116.720 114.554 -1.015 0.000 2.993 92 T HA 0.239 4.573 4.350 -0.026 0.000 0.312 92 T C 0.343 174.364 174.700 -1.130 0.000 1.115 92 T CA -0.124 61.481 62.100 -0.826 0.000 1.027 92 T CB 0.613 69.230 68.868 -0.419 0.000 1.116 92 T HN 0.807 nan 8.240 nan 0.000 0.464 93 S N 2.326 117.603 115.700 -0.705 0.000 2.571 93 S HA -0.016 4.438 4.470 -0.026 0.000 0.245 93 S C 1.129 175.609 174.600 -0.199 0.000 0.976 93 S CA 0.878 58.911 58.200 -0.278 0.000 0.954 93 S CB -0.434 62.747 63.200 -0.031 0.000 0.756 93 S HN 0.990 nan 8.310 nan 0.000 0.535 94 S N -1.255 114.169 115.700 -0.460 0.000 2.977 94 S HA 0.473 4.927 4.470 -0.026 0.000 0.250 94 S C -0.020 173.972 174.600 -1.013 0.000 1.005 94 S CA -0.737 57.097 58.200 -0.610 0.000 1.081 94 S CB -0.466 62.547 63.200 -0.311 0.000 1.018 94 S HN 0.490 nan 8.310 nan 0.000 0.539 95 Y N -0.357 119.866 120.300 -0.127 0.000 2.524 95 Y HA 0.476 5.010 4.550 -0.026 0.000 0.276 95 Y C 0.223 175.999 175.900 -0.207 0.000 1.155 95 Y CA -0.414 57.576 58.100 -0.183 0.000 1.165 95 Y CB 1.177 39.601 38.460 -0.060 0.000 1.306 95 Y HN 0.252 nan 8.280 nan 0.000 0.522 96 V N 2.922 122.821 119.914 -0.024 0.000 2.443 96 V HA 0.380 4.484 4.120 -0.026 0.000 0.293 96 V C -0.507 175.514 176.094 -0.121 0.000 1.021 96 V CA -0.847 61.401 62.300 -0.085 0.000 0.848 96 V CB 1.650 33.442 31.823 -0.051 0.000 0.998 96 V HN 0.092 nan 8.190 nan 0.000 0.424 97 L N 4.077 125.190 121.223 -0.183 0.000 2.331 97 L HA 0.728 5.053 4.340 -0.026 0.000 0.268 97 L C -1.012 175.640 176.870 -0.364 0.000 1.015 97 L CA -0.626 54.123 54.840 -0.151 0.000 0.807 97 L CB 1.780 43.782 42.059 -0.094 0.000 1.293 97 L HN 0.406 nan 8.230 nan 0.000 0.451 98 F N -0.899 119.036 119.950 -0.026 0.000 2.565 98 F HA 0.571 5.083 4.527 -0.026 0.000 0.313 98 F C 0.780 176.570 175.800 -0.017 0.000 1.091 98 F CA -0.585 57.398 58.000 -0.028 0.000 0.915 98 F CB 1.837 40.794 39.000 -0.070 0.000 1.208 98 F HN 0.423 nan 8.300 nan 0.000 0.453 99 G N 0.376 109.281 108.800 0.175 0.000 2.611 99 G HA2 0.376 4.320 3.960 -0.026 0.000 0.273 99 G HA3 0.376 4.320 3.960 -0.026 0.000 0.273 99 G C 1.008 176.015 174.900 0.178 0.000 1.305 99 G CA -0.160 45.016 45.100 0.127 0.000 1.010 99 G HN 0.920 nan 8.290 nan 0.000 0.509 100 G N -1.685 107.203 108.800 0.147 0.000 2.572 100 G HA2 0.466 4.410 3.960 -0.026 0.000 0.216 100 G HA3 0.466 4.410 3.960 -0.026 0.000 0.216 100 G C 0.938 175.969 174.900 0.218 0.000 1.133 100 G CA 0.978 46.165 45.100 0.144 0.000 0.791 100 G HN 1.992 nan 8.290 nan 0.000 0.538 101 G N -1.687 107.273 108.800 0.266 0.000 2.788 101 G HA2 0.151 4.096 3.960 -0.026 0.000 0.686 101 G HA3 0.151 4.096 3.960 -0.026 0.000 0.686 101 G C -0.598 174.380 174.900 0.129 0.000 1.147 101 G CA -0.389 44.859 45.100 0.246 0.000 0.755 101 G HN 0.536 nan 8.290 nan 0.000 0.634 102 T N 1.883 116.499 114.554 0.103 0.000 2.792 102 T HA 0.546 4.880 4.350 -0.026 0.000 0.280 102 T C 0.202 174.973 174.700 0.119 0.000 0.990 102 T CA -0.540 61.636 62.100 0.126 0.000 0.960 102 T CB 1.625 70.594 68.868 0.169 0.000 0.939 102 T HN 0.734 nan 8.240 nan 0.000 0.439 103 K N 3.874 124.329 120.400 0.091 0.000 2.284 103 K HA 0.389 4.693 4.320 -0.026 0.000 0.287 103 K C -0.796 175.866 176.600 0.103 0.000 1.081 103 K CA -0.570 55.774 56.287 0.094 0.000 0.910 103 K CB 0.011 32.550 32.500 0.065 0.000 1.088 103 K HN 0.566 nan 8.250 nan 0.000 0.478 104 L N 4.801 126.122 121.223 0.164 0.000 2.264 104 L HA 0.390 4.714 4.340 -0.026 0.000 0.289 104 L C -0.452 176.490 176.870 0.120 0.000 1.044 104 L CA -0.030 54.884 54.840 0.123 0.000 0.807 104 L CB 1.196 43.339 42.059 0.139 0.000 1.192 104 L HN 0.774 nan 8.230 nan 0.000 0.425 105 T N 4.695 119.292 114.554 0.071 0.000 2.849 105 T HA 0.563 4.897 4.350 -0.026 0.000 0.272 105 T C -0.523 174.230 174.700 0.088 0.000 1.046 105 T CA -0.576 61.575 62.100 0.085 0.000 0.983 105 T CB 0.985 69.871 68.868 0.029 0.000 1.721 105 T HN 0.462 nan 8.240 nan 0.000 0.594 106 L N 1.123 122.441 121.223 0.157 0.000 2.492 106 L HA 0.463 4.788 4.340 -0.026 0.000 0.258 106 L C 1.007 177.971 176.870 0.156 0.000 1.028 106 L CA -0.664 54.315 54.840 0.233 0.000 0.900 106 L CB 1.195 43.355 42.059 0.170 0.000 1.191 106 L HN 0.881 nan 8.230 nan 0.000 0.459 107 G N 1.777 110.654 108.800 0.128 0.000 2.887 107 G HA2 0.121 4.066 3.960 -0.026 0.000 0.211 107 G HA3 0.121 4.066 3.960 -0.026 0.000 0.211 107 G C 0.317 175.168 174.900 -0.081 0.000 1.152 107 G CA 0.223 45.331 45.100 0.013 0.000 0.769 107 G HN 0.572 nan 8.290 nan 0.000 0.541 108 Q N -0.067 119.620 119.800 -0.189 0.000 2.544 108 Q HA 0.579 4.903 4.340 -0.026 0.000 0.291 108 Q C -3.017 172.935 176.000 -0.080 0.000 1.068 108 Q CA -2.268 53.391 55.803 -0.239 0.000 0.785 108 Q CB 1.677 30.129 28.738 -0.476 0.000 1.481 108 Q HN -0.067 nan 8.270 nan 0.000 0.430 109 P HA 0.042 nan 4.420 nan 0.000 0.274 109 P C -0.979 176.440 177.300 0.199 0.000 1.231 109 P CA -0.312 62.839 63.100 0.085 0.000 0.790 109 P CB 0.965 32.693 31.700 0.046 0.000 0.951 110 K N 1.158 121.696 120.400 0.230 0.000 2.469 110 K HA 0.367 4.671 4.320 -0.026 0.000 0.274 110 K C -0.664 176.084 176.600 0.247 0.000 0.983 110 K CA -0.202 56.261 56.287 0.294 0.000 0.974 110 K CB -0.002 32.623 32.500 0.207 0.000 0.913 110 K HN 0.591 nan 8.250 nan 0.000 0.493 111 A N 2.700 125.696 122.820 0.293 0.000 2.402 111 A HA 0.599 4.904 4.320 -0.026 0.000 0.291 111 A C -0.926 176.718 177.584 0.099 0.000 1.051 111 A CA -0.656 51.490 52.037 0.182 0.000 0.716 111 A CB 1.391 20.496 19.000 0.175 0.000 1.223 111 A HN 0.838 nan 8.150 nan 0.000 0.425 112 A N 4.146 127.002 122.820 0.061 0.000 2.407 112 A HA 0.700 5.004 4.320 -0.026 0.000 0.248 112 A C -2.126 175.425 177.584 -0.056 0.000 1.082 112 A CA -1.152 50.873 52.037 -0.020 0.000 0.785 112 A CB -0.303 18.713 19.000 0.027 0.000 1.020 112 A HN 0.617 nan 8.150 nan 0.000 0.489 113 P HA 0.192 nan 4.420 nan 0.000 0.275 113 P C -0.522 176.766 177.300 -0.020 0.000 1.228 113 P CA -0.113 62.959 63.100 -0.046 0.000 0.786 113 P CB 1.024 32.567 31.700 -0.262 0.000 0.927 114 S N 0.916 116.634 115.700 0.031 0.000 2.480 114 S HA 0.416 4.870 4.470 -0.026 0.000 0.286 114 S C -0.102 174.484 174.600 -0.023 0.000 1.180 114 S CA -0.545 57.655 58.200 0.000 0.000 1.075 114 S CB 0.694 63.903 63.200 0.016 0.000 0.996 114 S HN 0.219 nan 8.310 nan 0.000 0.487 115 V N 3.349 123.226 119.914 -0.062 0.000 2.487 115 V HA 0.545 4.649 4.120 -0.026 0.000 0.298 115 V C -0.179 175.841 176.094 -0.124 0.000 1.028 115 V CA -0.594 61.648 62.300 -0.098 0.000 0.860 115 V CB 2.056 33.800 31.823 -0.132 0.000 0.991 115 V HN 0.858 nan 8.190 nan 0.000 0.427 116 T N 5.916 120.378 114.554 -0.154 0.000 2.841 116 T HA 0.619 4.953 4.350 -0.026 0.000 0.285 116 T C -0.990 173.521 174.700 -0.314 0.000 0.991 116 T CA -0.285 61.658 62.100 -0.260 0.000 0.966 116 T CB 1.398 70.092 68.868 -0.289 0.000 0.962 116 T HN 0.429 nan 8.240 nan 0.000 0.438 117 L N 4.148 125.164 121.223 -0.344 0.000 2.341 117 L HA 0.772 5.097 4.340 -0.026 0.000 0.278 117 L C -1.768 174.926 176.870 -0.293 0.000 1.005 117 L CA -0.628 54.077 54.840 -0.225 0.000 0.818 117 L CB 0.641 42.639 42.059 -0.100 0.000 1.259 117 L HN 0.479 nan 8.230 nan 0.000 0.418 118 F N 6.217 126.174 119.950 0.012 0.000 2.469 118 F HA 0.710 5.275 4.527 0.064 0.000 0.332 118 F C -1.983 173.787 175.800 -0.051 0.000 1.103 118 F CA -1.813 56.182 58.000 -0.008 0.000 0.979 118 F CB 1.510 40.496 39.000 -0.024 0.000 1.137 118 F HN 0.427 nan 8.300 nan 0.000 0.463 119 P HA 0.343 nan 4.420 nan 0.000 0.281 119 P C -2.843 174.276 177.300 -0.302 0.000 1.281 119 P CA -2.064 60.926 63.100 -0.183 0.000 0.811 119 P CB 0.648 32.342 31.700 -0.010 0.000 1.154 120 P HA 0.055 nan 4.420 nan 0.000 0.268 120 P C 0.123 177.263 177.300 -0.266 0.000 1.205 120 P CA 0.261 63.071 63.100 -0.484 0.000 0.771 120 P CB 0.114 31.373 31.700 -0.735 0.000 0.858 121 S N 0.537 116.141 115.700 -0.161 0.000 2.584 121 S HA 0.121 4.575 4.470 -0.026 0.000 0.273 121 S C 1.474 176.041 174.600 -0.055 0.000 1.311 121 S CA 0.115 58.263 58.200 -0.086 0.000 1.034 121 S CB 0.636 63.787 63.200 -0.081 0.000 0.939 121 S HN 0.489 nan 8.310 nan 0.000 0.513 122 S N 1.434 117.129 115.700 -0.009 0.000 2.400 122 S HA -0.210 4.245 4.470 -0.026 0.000 0.232 122 S C 1.358 175.958 174.600 0.001 0.000 1.025 122 S CA 1.277 59.488 58.200 0.018 0.000 0.993 122 S CB -0.801 62.421 63.200 0.036 0.000 0.808 122 S HN 0.841 nan 8.310 nan 0.000 0.478 123 E N 1.097 121.289 120.200 -0.015 0.000 2.072 123 E HA -0.163 4.171 4.350 -0.026 0.000 0.191 123 E C 2.230 178.815 176.600 -0.026 0.000 0.985 123 E CA 1.287 57.676 56.400 -0.018 0.000 0.801 123 E CB -0.170 29.515 29.700 -0.025 0.000 0.750 123 E HN 0.813 nan 8.360 nan 0.000 0.452 124 E N 0.904 121.078 120.200 -0.044 0.000 2.072 124 E HA -0.172 4.162 4.350 -0.026 0.000 0.191 124 E C 2.162 178.736 176.600 -0.042 0.000 0.985 124 E CA 0.541 56.910 56.400 -0.053 0.000 0.801 124 E CB 0.042 29.694 29.700 -0.081 0.000 0.750 124 E HN 0.185 nan 8.360 nan 0.000 0.452 125 L N 0.594 121.795 121.223 -0.036 0.000 2.012 125 L HA -0.231 4.094 4.340 -0.026 0.000 0.210 125 L C 2.612 179.490 176.870 0.013 0.000 1.073 125 L CA 1.518 56.357 54.840 -0.002 0.000 0.748 125 L CB -0.455 41.627 42.059 0.039 0.000 0.891 125 L HN 0.209 nan 8.230 nan 0.000 0.431 126 Q N -0.383 119.424 119.800 0.012 0.000 2.508 126 Q HA -0.093 4.231 4.340 -0.026 0.000 0.214 126 Q C 1.584 177.587 176.000 0.004 0.000 0.979 126 Q CA 0.957 56.768 55.803 0.013 0.000 0.911 126 Q CB -0.093 28.652 28.738 0.011 0.000 0.969 126 Q HN 0.517 nan 8.270 nan 0.000 0.504 127 A N 0.848 123.665 122.820 -0.005 0.000 2.460 127 A HA 0.119 4.423 4.320 -0.026 0.000 0.258 127 A C 0.346 177.925 177.584 -0.009 0.000 1.300 127 A CA -0.102 51.928 52.037 -0.010 0.000 0.913 127 A CB 0.022 19.011 19.000 -0.019 0.000 1.031 127 A HN 0.405 nan 8.150 nan 0.000 0.512 128 N N -0.608 118.091 118.700 -0.001 0.000 2.758 128 N HA -0.165 4.559 4.740 -0.026 0.000 0.248 128 N C -0.548 174.958 175.510 -0.006 0.000 1.076 128 N CA 1.582 54.634 53.050 0.004 0.000 0.696 128 N CB -1.411 37.079 38.487 0.004 0.000 0.979 128 N HN 0.694 nan 8.380 nan 0.000 0.550 129 K N -1.005 119.384 120.400 -0.018 0.000 2.548 129 K HA 0.864 5.168 4.320 -0.026 0.000 0.282 129 K C -1.535 175.026 176.600 -0.066 0.000 1.006 129 K CA -0.363 55.902 56.287 -0.038 0.000 0.892 129 K CB 1.896 34.368 32.500 -0.047 0.000 1.499 129 K HN 0.172 nan 8.250 nan 0.000 0.433 130 A N 0.883 123.644 122.820 -0.099 0.000 2.488 130 A HA 0.640 4.944 4.320 -0.026 0.000 0.295 130 A C -1.394 176.065 177.584 -0.208 0.000 1.045 130 A CA -0.568 51.360 52.037 -0.182 0.000 0.703 130 A CB 1.713 20.599 19.000 -0.189 0.000 1.271 130 A HN 0.433 nan 8.150 nan 0.000 0.400 131 T N 2.986 117.401 114.554 -0.232 0.000 2.928 131 T HA 0.541 4.875 4.350 -0.026 0.000 0.296 131 T C -0.609 173.967 174.700 -0.205 0.000 1.000 131 T CA -0.320 61.673 62.100 -0.179 0.000 0.989 131 T CB 0.896 69.731 68.868 -0.055 0.000 1.005 131 T HN 0.510 nan 8.240 nan 0.000 0.442 132 L N 3.012 124.093 121.223 -0.236 0.000 2.289 132 L HA 0.656 4.980 4.340 -0.026 0.000 0.285 132 L C -0.434 176.458 176.870 0.037 0.000 1.049 132 L CA -1.067 53.691 54.840 -0.136 0.000 0.804 132 L CB 1.395 43.361 42.059 -0.154 0.000 1.195 132 L HN 0.345 nan 8.230 nan 0.000 0.428 133 V N 2.387 122.371 119.914 0.118 0.000 2.357 133 V HA 0.208 4.312 4.120 -0.026 0.000 0.284 133 V C -0.275 175.872 176.094 0.089 0.000 1.018 133 V CA -0.551 61.763 62.300 0.023 0.000 0.841 133 V CB 1.721 33.577 31.823 0.055 0.000 0.991 133 V HN 0.863 nan 8.190 nan 0.000 0.437 134 c N 7.741 126.359 118.600 0.030 0.000 2.239 134 c HA 0.632 5.186 4.570 -0.026 0.000 0.323 134 c C -0.121 173.911 174.090 -0.097 0.000 1.205 134 c CA -0.600 55.692 56.329 -0.062 0.000 1.584 134 c CB -0.994 41.387 42.510 -0.215 0.000 2.201 134 c HN 0.839 nan 8.230 nan 0.000 0.475 135 L N 7.745 128.928 121.223 -0.066 0.000 2.272 135 L HA 0.572 4.896 4.340 -0.026 0.000 0.289 135 L C -0.206 176.657 176.870 -0.011 0.000 1.032 135 L CA -0.217 54.614 54.840 -0.015 0.000 0.810 135 L CB 0.913 42.998 42.059 0.043 0.000 1.205 135 L HN 0.525 nan 8.230 nan 0.000 0.422 136 I N 2.900 123.494 120.570 0.039 0.000 2.404 136 I HA 0.564 4.718 4.170 -0.026 0.000 0.293 136 I C 0.112 176.373 176.117 0.240 0.000 0.992 136 I CA -0.117 61.231 61.300 0.081 0.000 1.149 136 I CB 1.874 39.884 38.000 0.018 0.000 1.315 136 I HN 0.694 nan 8.210 nan 0.000 0.446 137 S N 2.380 118.229 115.700 0.249 0.000 2.656 137 S HA 0.426 4.880 4.470 -0.026 0.000 0.273 137 S C -0.703 174.026 174.600 0.216 0.000 1.168 137 S CA -0.837 57.499 58.200 0.226 0.000 0.817 137 S CB 1.910 65.168 63.200 0.096 0.000 1.146 137 S HN 0.710 nan 8.310 nan 0.000 0.475 138 D N 0.302 120.735 120.400 0.055 0.000 2.708 138 D HA -0.131 4.493 4.640 -0.026 0.000 0.236 138 D C -0.366 175.989 176.300 0.092 0.000 1.146 138 D CA 1.532 55.547 54.000 0.025 0.000 0.662 138 D CB -1.718 39.105 40.800 0.037 0.000 1.059 138 D HN 0.577 nan 8.370 nan 0.000 0.428 139 F N -1.153 118.818 119.950 0.035 0.000 2.523 139 F HA 0.758 5.265 4.527 -0.032 0.000 0.329 139 F C -0.529 175.379 175.800 0.179 0.000 1.061 139 F CA -1.432 56.535 58.000 -0.055 0.000 0.967 139 F CB 1.393 40.183 39.000 -0.349 0.000 1.218 139 F HN -0.099 nan 8.300 nan 0.000 0.480 140 Y N 1.506 121.948 120.300 0.237 0.000 2.436 140 Y HA 0.499 5.032 4.550 -0.028 0.000 0.327 140 Y C -3.079 173.061 175.900 0.401 0.000 1.138 140 Y CA -2.485 55.786 58.100 0.284 0.000 1.042 140 Y CB 2.328 40.901 38.460 0.189 0.000 1.302 140 Y HN 0.444 nan 8.280 nan 0.000 0.439 141 P HA 0.175 nan 4.420 nan 0.000 0.271 141 P C -0.076 177.041 177.300 -0.304 0.000 1.233 141 P CA 0.112 62.646 63.100 -0.944 0.000 0.789 141 P CB 0.709 32.025 31.700 -0.640 0.000 0.951 142 G N 0.406 108.755 108.800 -0.751 0.000 3.197 142 G HA2 0.410 4.354 3.960 -0.026 0.000 0.257 142 G HA3 0.410 4.354 3.960 -0.026 0.000 0.257 142 G C -0.246 174.543 174.900 -0.185 0.000 0.835 142 G CA 0.130 44.703 45.100 -0.878 0.000 2.001 142 G HN 0.625 nan 8.290 nan 0.000 0.625 143 A N 0.333 123.233 122.820 0.134 0.000 2.437 143 A HA 0.784 5.088 4.320 -0.026 0.000 0.293 143 A C -0.542 177.072 177.584 0.050 0.000 1.038 143 A CA -0.327 51.744 52.037 0.057 0.000 0.708 143 A CB 1.658 20.619 19.000 -0.065 0.000 1.251 143 A HN 1.453 nan 8.150 nan 0.000 0.409 144 V N -0.759 119.135 119.914 -0.034 0.000 3.206 144 V HA 0.994 5.098 4.120 -0.026 0.000 0.305 144 V C -0.506 175.536 176.094 -0.087 0.000 1.257 144 V CA -0.187 62.031 62.300 -0.136 0.000 1.057 144 V CB 1.561 33.134 31.823 -0.416 0.000 1.075 144 V HN 1.625 nan 8.190 nan 0.000 0.443 145 T N -0.936 113.561 114.554 -0.096 0.000 2.912 145 T HA 0.829 5.163 4.350 -0.026 0.000 0.299 145 T C -0.926 173.725 174.700 -0.082 0.000 1.052 145 T CA -0.686 61.379 62.100 -0.058 0.000 0.996 145 T CB 1.496 70.341 68.868 -0.039 0.000 1.070 145 T HN 1.159 nan 8.240 nan 0.000 0.465 146 V N 1.479 121.360 119.914 -0.056 0.000 2.628 146 V HA 0.900 5.004 4.120 -0.026 0.000 0.306 146 V C 0.063 176.123 176.094 -0.057 0.000 1.045 146 V CA -0.893 61.342 62.300 -0.107 0.000 0.905 146 V CB 1.506 33.262 31.823 -0.112 0.000 0.997 146 V HN 1.366 nan 8.190 nan 0.000 0.436 147 A N 3.510 126.247 122.820 -0.138 0.000 2.374 147 A HA 0.836 5.141 4.320 -0.026 0.000 0.305 147 A C -1.674 175.850 177.584 -0.100 0.000 1.053 147 A CA -0.523 51.498 52.037 -0.027 0.000 0.726 147 A CB 0.968 19.959 19.000 -0.015 0.000 1.229 147 A HN 0.761 nan 8.150 nan 0.000 0.431 148 W N 1.213 122.531 121.300 0.030 0.000 2.578 148 W HA 0.698 5.333 4.660 -0.042 0.000 0.353 148 W C 0.081 176.631 176.519 0.053 0.000 1.088 148 W CA -0.291 57.088 57.345 0.056 0.000 1.235 148 W CB 1.777 31.287 29.460 0.083 0.000 1.362 148 W HN 0.546 nan 8.180 nan 0.000 0.592 149 K N 1.469 122.068 120.400 0.331 0.000 2.468 149 K HA 0.686 4.990 4.320 -0.026 0.000 0.252 149 K C -1.073 175.533 176.600 0.011 0.000 0.932 149 K CA -1.033 55.338 56.287 0.140 0.000 0.794 149 K CB 2.157 34.689 32.500 0.053 0.000 1.241 149 K HN 0.440 nan 8.250 nan 0.000 0.428 150 A N 3.335 126.026 122.820 -0.215 0.000 2.294 150 A HA 0.362 4.667 4.320 -0.026 0.000 0.316 150 A C 0.078 177.378 177.584 -0.473 0.000 1.359 150 A CA -0.000 51.529 52.037 -0.846 0.000 0.956 150 A CB -0.087 18.450 19.000 -0.771 0.000 1.155 150 A HN 0.926 nan 8.150 nan 0.000 0.544 151 D N 1.274 121.407 120.400 -0.445 0.000 4.529 151 D HA -0.256 4.368 4.640 -0.026 0.000 0.151 151 D C 1.178 177.422 176.300 -0.093 0.000 0.685 151 D CA 2.758 56.660 54.000 -0.162 0.000 1.198 151 D CB -1.210 39.562 40.800 -0.047 0.000 0.658 151 D HN 1.067 nan 8.370 nan 0.000 0.542 152 S N -0.863 114.803 115.700 -0.056 0.000 2.819 152 S HA 0.460 4.914 4.470 -0.026 0.000 0.249 152 S C -0.070 174.520 174.600 -0.016 0.000 1.030 152 S CA -0.157 58.026 58.200 -0.029 0.000 1.052 152 S CB 0.989 64.178 63.200 -0.018 0.000 1.017 152 S HN 0.258 nan 8.310 nan 0.000 0.576 153 S N 3.446 119.133 115.700 -0.022 0.000 2.549 153 S HA 0.650 5.104 4.470 -0.026 0.000 0.297 153 S C -2.801 171.808 174.600 0.014 0.000 1.115 153 S CA -1.195 57.005 58.200 0.000 0.000 1.059 153 S CB 1.247 64.452 63.200 0.009 0.000 1.046 153 S HN 0.163 nan 8.310 nan 0.000 0.506 154 P HA 0.222 nan 4.420 nan 0.000 0.269 154 P C -1.133 176.211 177.300 0.074 0.000 1.215 154 P CA -0.296 62.841 63.100 0.062 0.000 0.780 154 P CB 0.516 32.248 31.700 0.052 0.000 0.898 155 V N 3.382 123.366 119.914 0.117 0.000 2.567 155 V HA 0.278 4.382 4.120 -0.026 0.000 0.298 155 V C 0.147 176.310 176.094 0.115 0.000 1.047 155 V CA -0.270 62.096 62.300 0.110 0.000 0.880 155 V CB 1.338 33.243 31.823 0.136 0.000 1.009 155 V HN 0.440 nan 8.190 nan 0.000 0.429 156 K N 4.582 125.027 120.400 0.076 0.000 2.360 156 K HA 0.487 4.791 4.320 -0.026 0.000 0.196 156 K C 0.720 177.337 176.600 0.029 0.000 1.049 156 K CA 0.524 56.852 56.287 0.067 0.000 1.049 156 K CB 1.338 33.876 32.500 0.063 0.000 0.881 156 K HN 0.755 nan 8.250 nan 0.000 0.542 157 A N 0.994 123.823 122.820 0.015 0.000 2.409 157 A HA 0.484 4.788 4.320 -0.026 0.000 0.262 157 A C 0.945 178.500 177.584 -0.048 0.000 1.113 157 A CA 0.558 52.592 52.037 -0.005 0.000 0.790 157 A CB -0.152 18.852 19.000 0.007 0.000 1.046 157 A HN 0.443 nan 8.150 nan 0.000 0.496 158 G N 1.099 109.866 108.800 -0.055 0.000 2.160 158 G HA2 -0.099 3.845 3.960 -0.026 0.000 0.244 158 G HA3 -0.099 3.845 3.960 -0.026 0.000 0.244 158 G C -0.062 174.747 174.900 -0.151 0.000 1.022 158 G CA 0.145 45.187 45.100 -0.096 0.000 0.741 158 G HN 1.376 nan 8.290 nan 0.000 0.508 159 V N 0.700 120.552 119.914 -0.104 0.000 2.398 159 V HA 0.624 4.728 4.120 -0.026 0.000 0.286 159 V C -0.225 175.883 176.094 0.022 0.000 1.026 159 V CA -0.774 61.468 62.300 -0.097 0.000 0.868 159 V CB 1.784 33.599 31.823 -0.012 0.000 0.982 159 V HN 0.303 nan 8.190 nan 0.000 0.443 160 E N 2.838 123.086 120.200 0.080 0.000 2.216 160 E HA 0.492 4.826 4.350 -0.026 0.000 0.260 160 E C -0.903 175.839 176.600 0.235 0.000 0.880 160 E CA -0.385 56.090 56.400 0.125 0.000 0.765 160 E CB 2.302 32.046 29.700 0.074 0.000 1.174 160 E HN 0.607 nan 8.360 nan 0.000 0.417 161 T N 1.694 116.367 114.554 0.197 0.000 2.848 161 T HA 0.348 4.682 4.350 -0.026 0.000 0.285 161 T C 0.280 175.081 174.700 0.168 0.000 0.995 161 T CA -0.702 61.525 62.100 0.212 0.000 0.970 161 T CB 1.432 70.413 68.868 0.188 0.000 0.976 161 T HN 0.478 nan 8.240 nan 0.000 0.441 162 T N 0.409 115.073 114.554 0.184 0.000 2.788 162 T HA 0.487 4.821 4.350 -0.026 0.000 0.287 162 T C 0.802 175.587 174.700 0.142 0.000 1.007 162 T CA -0.772 61.421 62.100 0.156 0.000 1.005 162 T CB 0.410 69.382 68.868 0.173 0.000 1.012 162 T HN 0.656 nan 8.240 nan 0.000 0.530 163 T N -0.401 114.231 114.554 0.130 0.000 2.882 163 T HA 0.500 4.835 4.350 -0.026 0.000 0.287 163 T C -2.590 172.214 174.700 0.173 0.000 1.014 163 T CA -1.481 60.697 62.100 0.130 0.000 1.049 163 T CB -0.006 68.928 68.868 0.110 0.000 1.001 163 T HN 0.484 nan 8.240 nan 0.000 0.525 164 P HA 0.375 nan 4.420 nan 0.000 0.274 164 P C -0.808 176.662 177.300 0.284 0.000 1.237 164 P CA -0.475 62.803 63.100 0.297 0.000 0.793 164 P CB 0.654 32.546 31.700 0.319 0.000 0.977 165 S N -0.504 115.377 115.700 0.303 0.000 2.536 165 S HA 0.434 4.888 4.470 -0.026 0.000 0.271 165 S C -0.913 173.684 174.600 -0.005 0.000 1.134 165 S CA -1.083 57.234 58.200 0.194 0.000 0.897 165 S CB 1.319 64.581 63.200 0.103 0.000 1.094 165 S HN 0.302 nan 8.310 nan 0.000 0.473 166 K N 1.432 121.685 120.400 -0.244 0.000 2.350 166 K HA 0.191 4.495 4.320 -0.026 0.000 0.279 166 K C 0.078 176.464 176.600 -0.356 0.000 1.027 166 K CA -0.040 55.843 56.287 -0.674 0.000 0.969 166 K CB 0.451 32.620 32.500 -0.552 0.000 0.954 166 K HN 0.699 nan 8.250 nan 0.000 0.474 167 Q N 0.946 120.521 119.800 -0.375 0.000 2.171 167 Q HA 0.134 4.459 4.340 -0.026 0.000 0.217 167 Q C 1.047 176.946 176.000 -0.168 0.000 0.995 167 Q CA -0.634 55.046 55.803 -0.206 0.000 0.979 167 Q CB 1.210 29.843 28.738 -0.176 0.000 1.152 167 Q HN 0.631 nan 8.270 nan 0.000 0.525 168 S N 1.284 116.919 115.700 -0.109 0.000 2.368 168 S HA -0.146 4.309 4.470 -0.026 0.000 0.224 168 S C 1.347 175.893 174.600 -0.089 0.000 1.029 168 S CA 1.569 59.718 58.200 -0.085 0.000 0.988 168 S CB -0.318 62.848 63.200 -0.057 0.000 0.838 168 S HN 0.691 nan 8.310 nan 0.000 0.462 169 N N 1.595 120.242 118.700 -0.089 0.000 2.571 169 N HA -0.057 4.667 4.740 -0.026 0.000 0.189 169 N C -0.122 175.325 175.510 -0.105 0.000 1.154 169 N CA 0.462 53.464 53.050 -0.081 0.000 0.907 169 N CB -0.781 37.668 38.487 -0.064 0.000 0.977 169 N HN 0.216 nan 8.380 nan 0.000 0.449 170 N N -1.254 117.359 118.700 -0.146 0.000 2.901 170 N HA -0.148 4.576 4.740 -0.026 0.000 0.248 170 N C -0.819 174.577 175.510 -0.189 0.000 1.044 170 N CA 0.763 53.704 53.050 -0.182 0.000 0.847 170 N CB -1.086 37.324 38.487 -0.128 0.000 1.127 170 N HN 0.574 nan 8.380 nan 0.000 0.562 171 K N -0.778 119.510 120.400 -0.186 0.000 2.450 171 K HA 0.549 4.853 4.320 -0.026 0.000 0.248 171 K C -0.382 176.015 176.600 -0.339 0.000 1.056 171 K CA -0.428 55.815 56.287 -0.074 0.000 0.974 171 K CB 0.676 33.152 32.500 -0.040 0.000 1.334 171 K HN -0.076 nan 8.250 nan 0.000 0.516 172 Y N -0.633 119.357 120.300 -0.517 0.000 2.587 172 Y HA 0.599 5.132 4.550 -0.028 0.000 0.337 172 Y C -0.197 175.124 175.900 -0.965 0.000 1.065 172 Y CA -0.862 56.768 58.100 -0.782 0.000 1.126 172 Y CB 2.067 39.963 38.460 -0.940 0.000 1.279 172 Y HN 0.598 nan 8.280 nan 0.000 0.489 173 A N 0.671 123.329 122.820 -0.269 0.000 2.479 173 A HA 1.012 5.316 4.320 -0.026 0.000 0.296 173 A C -1.405 176.363 177.584 0.306 0.000 1.121 173 A CA -0.183 51.900 52.037 0.077 0.000 0.743 173 A CB 1.528 20.555 19.000 0.044 0.000 1.323 173 A HN 1.194 nan 8.150 nan 0.000 0.415 174 A N -0.094 122.937 122.820 0.352 0.000 2.586 174 A HA 0.870 5.174 4.320 -0.026 0.000 0.291 174 A C -0.586 177.103 177.584 0.175 0.000 1.062 174 A CA 0.195 52.397 52.037 0.274 0.000 0.666 174 A CB 0.752 19.943 19.000 0.318 0.000 1.281 174 A HN 2.458 nan 8.150 nan 0.000 0.421 175 S N -0.357 115.432 115.700 0.148 0.000 2.556 175 S HA 0.856 5.310 4.470 -0.026 0.000 0.271 175 S C -0.731 173.933 174.600 0.108 0.000 1.135 175 S CA -0.170 58.073 58.200 0.073 0.000 0.858 175 S CB 1.607 64.837 63.200 0.050 0.000 1.114 175 S HN 1.965 nan 8.310 nan 0.000 0.468 176 S N 0.800 116.527 115.700 0.045 0.000 2.538 176 S HA 0.756 5.210 4.470 -0.026 0.000 0.288 176 S C -2.044 172.701 174.600 0.242 0.000 1.108 176 S CA -0.520 57.843 58.200 0.272 0.000 0.971 176 S CB 0.609 64.052 63.200 0.405 0.000 1.041 176 S HN 0.614 nan 8.310 nan 0.000 0.483 177 Y N 2.914 123.358 120.300 0.240 0.000 2.376 177 Y HA 0.636 5.122 4.550 -0.108 0.000 0.340 177 Y C -0.401 175.292 175.900 -0.346 0.000 0.965 177 Y CA -0.942 57.162 58.100 0.007 0.000 1.078 177 Y CB 1.704 40.151 38.460 -0.021 0.000 1.193 177 Y HN 0.562 nan 8.280 nan 0.000 0.452 178 L N 2.938 123.804 121.223 -0.596 0.000 2.319 178 L HA 0.632 4.956 4.340 -0.026 0.000 0.281 178 L C -0.668 175.930 176.870 -0.454 0.000 1.005 178 L CA -0.212 54.128 54.840 -0.832 0.000 0.828 178 L CB 1.162 42.258 42.059 -1.606 0.000 1.227 178 L HN 0.520 nan 8.230 nan 0.000 0.415 179 S N 5.976 121.502 115.700 -0.291 0.000 2.513 179 S HA 0.787 5.241 4.470 -0.026 0.000 0.276 179 S C -0.281 174.212 174.600 -0.178 0.000 1.254 179 S CA -0.434 57.647 58.200 -0.197 0.000 1.053 179 S CB 0.715 63.837 63.200 -0.129 0.000 0.958 179 S HN 0.587 nan 8.310 nan 0.000 0.491 180 L N 1.332 122.463 121.223 -0.153 0.000 2.389 180 L HA 0.629 4.953 4.340 -0.026 0.000 0.249 180 L C 0.107 176.961 176.870 -0.027 0.000 1.083 180 L CA -1.140 53.650 54.840 -0.084 0.000 0.876 180 L CB 2.050 44.042 42.059 -0.112 0.000 1.489 180 L HN 0.623 nan 8.230 nan 0.000 0.412 181 T N -3.849 110.728 114.554 0.038 0.000 2.902 181 T HA 0.371 4.705 4.350 -0.026 0.000 0.283 181 T C -2.273 172.492 174.700 0.108 0.000 1.009 181 T CA -1.952 60.181 62.100 0.054 0.000 1.051 181 T CB 1.813 70.718 68.868 0.062 0.000 0.999 181 T HN 0.249 nan 8.240 nan 0.000 0.474 182 P HA -0.184 nan 4.420 nan 0.000 0.217 182 P C 1.597 179.021 177.300 0.207 0.000 1.148 182 P CA 1.084 64.284 63.100 0.166 0.000 0.828 182 P CB 0.118 31.884 31.700 0.110 0.000 0.783 183 E N -0.037 120.247 120.200 0.140 0.000 2.072 183 E HA -0.205 4.129 4.350 -0.026 0.000 0.191 183 E C 1.993 178.688 176.600 0.157 0.000 0.985 183 E CA 1.198 57.668 56.400 0.118 0.000 0.801 183 E CB -1.105 28.642 29.700 0.077 0.000 0.750 183 E HN 0.394 nan 8.360 nan 0.000 0.452 184 Q N 0.143 120.068 119.800 0.209 0.000 2.050 184 Q HA -0.114 4.210 4.340 -0.026 0.000 0.202 184 Q C 1.990 178.273 176.000 0.471 0.000 0.980 184 Q CA 1.482 57.481 55.803 0.326 0.000 0.840 184 Q CB -0.353 28.564 28.738 0.298 0.000 0.898 184 Q HN 0.501 nan 8.270 nan 0.000 0.424 185 W N 1.755 123.158 121.300 0.172 0.000 2.317 185 W HA -0.290 4.373 4.660 0.005 0.000 0.318 185 W C 1.279 177.940 176.519 0.236 0.000 1.227 185 W CA 1.550 58.988 57.345 0.156 0.000 1.269 185 W CB -0.026 29.445 29.460 0.017 0.000 1.155 185 W HN 0.059 nan 8.180 nan 0.000 0.484 186 K N 0.336 120.701 120.400 -0.059 0.000 2.288 186 K HA -0.077 4.227 4.320 -0.026 0.000 0.201 186 K C 2.178 178.702 176.600 -0.127 0.000 1.048 186 K CA 1.376 57.533 56.287 -0.216 0.000 0.956 186 K CB -0.248 32.222 32.500 -0.051 0.000 0.746 186 K HN -0.034 nan 8.250 nan 0.000 0.461 187 S N 0.164 115.851 115.700 -0.021 0.000 2.383 187 S HA -0.065 4.389 4.470 -0.026 0.000 0.227 187 S C 0.402 174.853 174.600 -0.247 0.000 1.026 187 S CA 0.997 59.122 58.200 -0.124 0.000 0.981 187 S CB -0.149 62.958 63.200 -0.155 0.000 0.818 187 S HN 0.361 nan 8.310 nan 0.000 0.472 188 H N -0.211 118.821 119.070 -0.064 0.000 2.496 188 H HA 0.409 4.950 4.556 -0.026 0.000 0.342 188 H C 1.228 176.452 175.328 -0.172 0.000 1.170 188 H CA -0.504 55.468 56.048 -0.126 0.000 1.274 188 H CB 0.650 30.278 29.762 -0.223 0.000 1.538 188 H HN -0.031 nan 8.280 nan 0.000 0.542 189 R N 0.574 121.059 120.500 -0.026 0.000 2.092 189 R HA 0.013 4.337 4.340 -0.026 0.000 0.231 189 R C -0.066 176.197 176.300 -0.062 0.000 1.119 189 R CA 1.345 57.410 56.100 -0.060 0.000 0.970 189 R CB 0.107 30.381 30.300 -0.043 0.000 0.864 189 R HN 0.704 nan 8.270 nan 0.000 0.440 190 S N -2.483 113.186 115.700 -0.051 0.000 2.627 190 S HA 0.354 4.808 4.470 -0.026 0.000 0.268 190 S C -1.616 172.972 174.600 -0.020 0.000 1.130 190 S CA -1.153 57.061 58.200 0.023 0.000 0.819 190 S CB 0.802 64.029 63.200 0.045 0.000 1.100 190 S HN 0.070 nan 8.310 nan 0.000 0.465 191 Y N 0.190 120.593 120.300 0.172 0.000 2.562 191 Y HA 0.810 5.349 4.550 -0.017 0.000 0.343 191 Y C 0.309 176.324 175.900 0.191 0.000 1.025 191 Y CA -0.399 57.828 58.100 0.212 0.000 1.082 191 Y CB 2.732 41.402 38.460 0.350 0.000 1.264 191 Y HN 0.890 nan 8.280 nan 0.000 0.478 192 S N 0.584 116.482 115.700 0.330 0.000 2.541 192 S HA 0.455 4.909 4.470 -0.026 0.000 0.280 192 S C -1.712 172.896 174.600 0.013 0.000 1.112 192 S CA -0.684 57.602 58.200 0.143 0.000 0.925 192 S CB 1.654 64.882 63.200 0.046 0.000 1.067 192 S HN 0.721 nan 8.310 nan 0.000 0.479 193 c N 3.490 121.936 118.600 -0.257 0.000 2.301 193 c HA 0.631 5.185 4.570 -0.026 0.000 0.323 193 c C -0.416 173.414 174.090 -0.434 0.000 1.265 193 c CA -0.251 55.646 56.329 -0.720 0.000 1.503 193 c CB -0.022 41.882 42.510 -1.010 0.000 2.195 193 c HN 0.919 nan 8.230 nan 0.000 0.477 194 Q N 4.883 124.447 119.800 -0.394 0.000 2.333 194 Q HA 0.628 4.952 4.340 -0.026 0.000 0.265 194 Q C -1.481 174.375 176.000 -0.240 0.000 0.989 194 Q CA -0.374 55.284 55.803 -0.242 0.000 0.842 194 Q CB 1.704 30.352 28.738 -0.150 0.000 1.262 194 Q HN 0.717 nan 8.270 nan 0.000 0.451 195 V N 3.645 123.435 119.914 -0.208 0.000 2.370 195 V HA 0.388 4.492 4.120 -0.026 0.000 0.283 195 V C -0.118 175.892 176.094 -0.140 0.000 1.023 195 V CA -0.492 61.690 62.300 -0.197 0.000 0.857 195 V CB 1.666 33.349 31.823 -0.233 0.000 0.985 195 V HN 0.791 nan 8.190 nan 0.000 0.443 196 T N 4.706 119.189 114.554 -0.118 0.000 2.795 196 T HA 0.469 4.803 4.350 -0.026 0.000 0.282 196 T C -0.635 174.036 174.700 -0.048 0.000 0.980 196 T CA -0.237 61.818 62.100 -0.074 0.000 1.012 196 T CB 0.412 69.239 68.868 -0.069 0.000 0.936 196 T HN 0.773 nan 8.240 nan 0.000 0.457 197 H N 2.788 121.774 119.070 -0.139 0.000 3.096 197 H HA 0.127 4.668 4.556 -0.025 0.000 0.335 197 H C -0.575 174.705 175.328 -0.081 0.000 0.990 197 H CA -0.369 55.595 56.048 -0.139 0.000 1.393 197 H CB 0.893 30.548 29.762 -0.178 0.000 1.742 197 H HN 0.690 nan 8.280 nan 0.000 0.501 198 E N 3.563 123.479 120.200 -0.473 0.000 2.297 198 E HA -0.211 4.123 4.350 -0.026 0.000 0.228 198 E C 0.954 177.467 176.600 -0.145 0.000 1.213 198 E CA 1.209 57.410 56.400 -0.332 0.000 0.712 198 E CB -1.757 27.709 29.700 -0.392 0.000 1.202 198 E HN 1.128 nan 8.360 nan 0.000 0.376 199 G N -1.108 107.627 108.800 -0.108 0.000 2.184 199 G HA2 -0.343 3.602 3.960 -0.026 0.000 0.264 199 G HA3 -0.343 3.602 3.960 -0.026 0.000 0.264 199 G C 0.275 175.152 174.900 -0.039 0.000 0.975 199 G CA 0.617 45.679 45.100 -0.063 0.000 0.642 199 G HN 0.466 nan 8.290 nan 0.000 0.536 200 S N -0.473 115.210 115.700 -0.027 0.000 2.568 200 S HA 0.846 5.300 4.470 -0.026 0.000 0.293 200 S C 0.036 174.629 174.600 -0.012 0.000 1.089 200 S CA 0.128 58.323 58.200 -0.009 0.000 0.945 200 S CB 2.342 65.549 63.200 0.012 0.000 1.077 200 S HN 1.197 nan 8.310 nan 0.000 0.485 201 T N -1.231 113.309 114.554 -0.024 0.000 2.908 201 T HA 0.799 5.133 4.350 -0.026 0.000 0.290 201 T C -1.095 173.575 174.700 -0.050 0.000 1.034 201 T CA -0.713 61.360 62.100 -0.044 0.000 1.010 201 T CB 1.221 70.057 68.868 -0.053 0.000 1.068 201 T HN 0.295 nan 8.240 nan 0.000 0.481 202 V N 2.088 121.957 119.914 -0.075 0.000 2.443 202 V HA 0.562 4.666 4.120 -0.026 0.000 0.293 202 V C -0.283 175.747 176.094 -0.106 0.000 1.021 202 V CA -0.688 61.564 62.300 -0.080 0.000 0.848 202 V CB 1.289 33.060 31.823 -0.085 0.000 0.998 202 V HN 1.054 nan 8.190 nan 0.000 0.424 203 E N 4.308 124.453 120.200 -0.092 0.000 2.199 203 E HA 0.583 4.917 4.350 -0.026 0.000 0.269 203 E C -1.197 175.348 176.600 -0.091 0.000 0.899 203 E CA -0.883 55.453 56.400 -0.106 0.000 0.772 203 E CB 1.549 31.200 29.700 -0.082 0.000 1.155 203 E HN 0.397 nan 8.360 nan 0.000 0.408 204 K N 1.856 122.191 120.400 -0.109 0.000 2.328 204 K HA 0.538 4.842 4.320 -0.026 0.000 0.246 204 K C -0.952 175.626 176.600 -0.037 0.000 0.955 204 K CA -0.746 55.494 56.287 -0.079 0.000 0.817 204 K CB 2.146 34.581 32.500 -0.108 0.000 1.208 204 K HN 0.521 nan 8.250 nan 0.000 0.432 205 T N 0.367 114.924 114.554 0.006 0.000 2.900 205 T HA 0.621 4.956 4.350 -0.026 0.000 0.295 205 T C -0.703 174.062 174.700 0.109 0.000 1.044 205 T CA -0.755 61.385 62.100 0.068 0.000 0.995 205 T CB 1.667 70.566 68.868 0.052 0.000 1.072 205 T HN 0.374 nan 8.240 nan 0.000 0.473 206 V N -0.973 119.064 119.914 0.206 0.000 3.007 206 V HA 1.073 5.177 4.120 -0.026 0.000 0.311 206 V C -0.823 175.473 176.094 0.336 0.000 1.120 206 V CA -1.302 61.159 62.300 0.269 0.000 0.980 206 V CB 1.478 33.500 31.823 0.331 0.000 1.033 206 V HN 1.211 nan 8.190 nan 0.000 0.429 207 A N 2.501 125.491 122.820 0.282 0.000 2.539 207 A HA 0.987 5.291 4.320 -0.026 0.000 0.296 207 A C -3.144 174.473 177.584 0.056 0.000 1.073 207 A CA -1.809 50.285 52.037 0.095 0.000 0.700 207 A CB 1.638 20.655 19.000 0.029 0.000 1.296 207 A HN 0.770 nan 8.150 nan 0.000 0.405 208 P HA 0.177 nan 4.420 nan 0.000 0.262 208 P C 0.426 177.730 177.300 0.007 0.000 1.199 208 P CA 0.553 63.529 63.100 -0.206 0.000 0.763 208 P CB 0.535 31.895 31.700 -0.567 0.000 0.790 209 T N 0.000 114.633 114.554 0.132 0.000 3.816 209 T HA 0.000 4.334 4.350 -0.026 0.000 0.228 209 T CA 0.000 62.158 62.100 0.097 0.000 1.349 209 T CB 0.000 68.943 68.868 0.125 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658