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 3gpj_1_K DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQK GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTEGPTI YYVDSDGTRL KGDIFCVGSG QTFAYGVLDS NYKWDLSVED DATA SEQUENCE ALYLGKRSIL AAAHRDAYSG GSVNLYHVTE DXGWIYHGNH DVGELFWKVK DATA SEQUENCE EEEGSFNNVI G 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.751 174.700 0.085 0.000 1.109 1 T CA 0.000 62.152 62.100 0.087 0.000 1.349 1 T CB 0.000 68.904 68.868 0.060 0.000 0.612 2 T N 2.766 117.362 114.554 0.070 0.000 2.928 2 T HA 0.790 5.140 4.350 0.000 0.000 0.296 2 T C -0.560 174.166 174.700 0.044 0.000 1.000 2 T CA -0.768 61.366 62.100 0.056 0.000 0.989 2 T CB 1.596 70.508 68.868 0.073 0.000 1.005 2 T HN 0.892 nan 8.240 nan 0.000 0.442 3 T N 2.100 116.670 114.554 0.027 0.000 2.916 3 T HA 0.793 5.143 4.350 0.000 0.000 0.298 3 T C -1.100 173.614 174.700 0.023 0.000 1.031 3 T CA -0.997 61.125 62.100 0.037 0.000 0.993 3 T CB 1.471 70.367 68.868 0.046 0.000 1.045 3 T HN 0.530 nan 8.240 nan 0.000 0.454 4 L N -0.041 121.212 121.223 0.051 0.000 2.466 4 L HA 1.025 5.365 4.340 0.000 0.000 0.258 4 L C -1.475 175.463 176.870 0.114 0.000 0.973 4 L CA -1.405 53.477 54.840 0.070 0.000 0.826 4 L CB 1.009 43.101 42.059 0.055 0.000 1.372 4 L HN 1.217 nan 8.230 nan 0.000 0.409 5 A N 3.109 126.024 122.820 0.158 0.000 2.459 5 A HA 0.863 5.183 4.320 0.000 0.000 0.296 5 A C -1.380 176.309 177.584 0.175 0.000 1.039 5 A CA -0.376 51.725 52.037 0.108 0.000 0.698 5 A CB 1.291 20.367 19.000 0.126 0.000 1.261 5 A HN 1.037 nan 8.150 nan 0.000 0.405 6 F N -0.128 119.859 119.950 0.060 0.000 2.588 6 F HA 0.860 5.388 4.527 0.000 0.000 0.310 6 F C -0.477 175.397 175.800 0.123 0.000 1.082 6 F CA -1.040 56.976 58.000 0.028 0.000 0.929 6 F CB 1.520 40.497 39.000 -0.038 0.000 1.254 6 F HN 0.569 nan 8.300 nan 0.000 0.455 7 R N 2.750 123.462 120.500 0.353 0.000 2.428 7 R HA 0.764 5.104 4.340 0.000 0.000 0.294 7 R C -1.285 175.239 176.300 0.372 0.000 1.000 7 R CA -0.582 55.714 56.100 0.325 0.000 0.960 7 R CB 1.323 31.825 30.300 0.336 0.000 1.076 7 R HN 0.868 nan 8.270 nan 0.000 0.475 8 F N -0.781 118.836 119.950 -0.555 0.000 2.831 8 F HA 0.236 4.763 4.527 0.000 0.000 0.318 8 F C -0.913 173.856 175.800 -1.718 0.000 1.174 8 F CA -1.496 55.698 58.000 -1.344 0.000 0.918 8 F CB 1.078 39.811 39.000 -0.444 0.000 1.364 8 F HN 0.245 nan 8.300 nan 0.000 0.475 9 Q N 2.680 121.208 119.800 -2.121 0.000 2.604 9 Q HA -0.062 4.278 4.340 0.000 0.000 0.307 9 Q C 0.284 175.756 176.000 -0.879 0.000 1.208 9 Q CA 0.335 55.554 55.803 -0.973 0.000 1.059 9 Q CB 0.437 28.934 28.738 -0.402 0.000 1.127 9 Q HN 0.739 nan 8.270 nan 0.000 0.425 10 K N 2.429 122.870 120.400 0.068 0.000 2.683 10 K HA -0.196 4.124 4.320 0.000 0.000 0.195 10 K C 0.814 177.447 176.600 0.056 0.000 1.044 10 K CA 1.239 57.558 56.287 0.054 0.000 0.911 10 K CB -0.678 31.848 32.500 0.043 0.000 0.769 10 K HN 0.703 nan 8.250 nan 0.000 0.518 11 G N -0.866 107.617 108.800 -0.529 0.000 3.359 11 G HA2 0.671 4.631 3.960 0.000 0.000 0.187 11 G HA3 0.671 4.631 3.960 0.000 0.000 0.187 11 G C -0.911 174.167 174.900 0.297 0.000 1.294 11 G CA -0.741 44.407 45.100 0.079 0.000 0.769 11 G HN 0.107 nan 8.290 nan 0.000 0.733 12 I N 0.961 121.784 120.570 0.422 0.000 2.582 12 I HA 0.415 4.585 4.170 0.000 0.000 0.292 12 I C -1.185 175.029 176.117 0.162 0.000 1.066 12 I CA -0.712 60.736 61.300 0.247 0.000 1.053 12 I CB 2.472 40.571 38.000 0.165 0.000 1.241 12 I HN 0.079 nan 8.210 nan 0.000 0.421 13 I N 5.973 126.328 120.570 -0.358 0.000 2.441 13 I HA 0.511 4.681 4.170 0.000 0.000 0.295 13 I C -0.345 175.585 176.117 -0.313 0.000 0.994 13 I CA -0.775 60.238 61.300 -0.478 0.000 1.144 13 I CB 1.877 39.168 38.000 -1.182 0.000 1.314 13 I HN 0.145 nan 8.210 nan 0.000 0.445 14 V N 4.940 124.836 119.914 -0.031 0.000 2.623 14 V HA 0.832 4.952 4.120 0.000 0.000 0.304 14 V C -0.231 175.948 176.094 0.141 0.000 1.054 14 V CA -0.548 61.785 62.300 0.055 0.000 0.882 14 V CB 1.863 33.736 31.823 0.084 0.000 1.002 14 V HN 0.906 nan 8.190 nan 0.000 0.424 15 A N 4.355 127.244 122.820 0.114 0.000 2.515 15 A HA 1.020 5.340 4.320 0.000 0.000 0.298 15 A C -0.913 176.736 177.584 0.109 0.000 1.059 15 A CA -0.462 51.654 52.037 0.131 0.000 0.698 15 A CB 2.260 21.320 19.000 0.101 0.000 1.289 15 A HN 1.732 nan 8.150 nan 0.000 0.404 16 V N -0.595 119.387 119.914 0.114 0.000 3.206 16 V HA 0.793 4.913 4.120 0.000 0.000 0.305 16 V C -0.685 175.456 176.094 0.078 0.000 1.257 16 V CA -0.491 61.861 62.300 0.086 0.000 1.057 16 V CB 1.849 33.720 31.823 0.080 0.000 1.075 16 V HN 1.075 nan 8.190 nan 0.000 0.443 17 D N 0.867 121.304 120.400 0.062 0.000 2.530 17 D HA 0.482 5.122 4.640 0.000 0.000 0.282 17 D C 0.311 176.637 176.300 0.044 0.000 1.204 17 D CA 0.169 54.200 54.000 0.051 0.000 1.093 17 D CB 1.844 42.670 40.800 0.043 0.000 1.154 17 D HN 1.286 nan 8.370 nan 0.000 0.593 18 S N -1.857 113.860 115.700 0.030 0.000 3.093 18 S HA 0.167 4.637 4.470 0.000 0.000 0.251 18 S C 0.107 174.711 174.600 0.006 0.000 0.905 18 S CA -0.819 57.394 58.200 0.021 0.000 1.124 18 S CB 0.038 63.251 63.200 0.021 0.000 1.124 18 S HN 0.541 nan 8.310 nan 0.000 0.574 19 R N 1.321 121.827 120.500 0.009 0.000 2.368 19 R HA 0.784 5.124 4.340 0.000 0.000 0.302 19 R C -0.811 175.491 176.300 0.004 0.000 1.002 19 R CA -0.114 55.984 56.100 -0.005 0.000 0.929 19 R CB 1.190 31.489 30.300 -0.001 0.000 1.073 19 R HN 0.396 nan 8.270 nan 0.000 0.464 20 A N 2.695 125.505 122.820 -0.017 0.000 2.356 20 A HA 0.573 4.893 4.320 0.000 0.000 0.310 20 A C -0.806 176.763 177.584 -0.025 0.000 1.075 20 A CA -0.660 51.370 52.037 -0.011 0.000 0.746 20 A CB 1.660 20.657 19.000 -0.005 0.000 1.221 20 A HN 0.833 nan 8.150 nan 0.000 0.443 21 T N -1.378 113.170 114.554 -0.010 0.000 2.907 21 T HA 0.825 5.175 4.350 0.000 0.000 0.290 21 T C -0.367 174.357 174.700 0.040 0.000 1.066 21 T CA -0.218 61.886 62.100 0.006 0.000 1.012 21 T CB 1.998 70.876 68.868 0.016 0.000 1.184 21 T HN 1.841 nan 8.240 nan 0.000 0.522 22 A N 0.508 123.408 122.820 0.133 0.000 2.984 22 A HA 0.808 5.128 4.320 0.000 0.000 0.320 22 A C 0.864 178.533 177.584 0.142 0.000 1.142 22 A CA 0.128 52.247 52.037 0.137 0.000 0.772 22 A CB -0.313 18.830 19.000 0.237 0.000 1.195 22 A HN 2.213 nan 8.150 nan 0.000 0.459 23 G N 2.026 110.848 108.800 0.037 0.000 2.509 23 G HA2 -0.295 3.665 3.960 0.000 0.000 0.256 23 G HA3 -0.295 3.665 3.960 0.000 0.000 0.256 23 G C 0.593 175.600 174.900 0.178 0.000 1.152 23 G CA 0.340 45.481 45.100 0.067 0.000 0.951 23 G HN 0.679 nan 8.290 nan 0.000 0.559 24 N N 0.388 119.232 118.700 0.240 0.000 2.422 24 N HA 0.046 4.786 4.740 0.000 0.000 0.181 24 N C 0.721 176.389 175.510 0.264 0.000 1.080 24 N CA 0.644 53.862 53.050 0.279 0.000 0.893 24 N CB 0.087 38.689 38.487 0.191 0.000 0.973 24 N HN 0.595 nan 8.380 nan 0.000 0.456 25 W N 2.759 124.102 121.300 0.073 0.000 2.356 25 W HA 0.221 4.881 4.660 0.000 0.000 0.311 25 W C -0.928 175.622 176.519 0.051 0.000 1.328 25 W CA -0.359 57.014 57.345 0.047 0.000 1.251 25 W CB 0.573 30.048 29.460 0.025 0.000 1.280 25 W HN -0.381 nan 8.180 nan 0.000 0.524 26 V N 9.010 128.543 119.914 -0.634 0.000 2.415 26 V HA 0.019 4.139 4.120 0.000 0.000 0.267 26 V C 1.238 176.725 176.094 -1.011 0.000 1.042 26 V CA 0.739 62.681 62.300 -0.596 0.000 1.000 26 V CB 0.293 31.857 31.823 -0.432 0.000 1.015 26 V HN 0.784 nan 8.190 nan 0.000 0.478 27 A N 4.331 126.858 122.820 -0.490 0.000 1.930 27 A HA 0.201 4.521 4.320 0.000 0.000 0.215 27 A C 1.155 178.658 177.584 -0.135 0.000 1.176 27 A CA 1.175 53.099 52.037 -0.188 0.000 0.632 27 A CB 0.146 19.197 19.000 0.084 0.000 0.819 27 A HN 0.761 nan 8.150 nan 0.000 0.445 28 S N -2.404 113.216 115.700 -0.134 0.000 2.552 28 S HA 0.435 4.905 4.470 0.000 0.000 0.272 28 S C -0.879 173.674 174.600 -0.079 0.000 1.150 28 S CA -0.561 57.588 58.200 -0.085 0.000 0.849 28 S CB 1.169 64.352 63.200 -0.028 0.000 1.113 28 S HN 0.255 nan 8.310 nan 0.000 0.458 29 Q N 1.421 121.182 119.800 -0.064 0.000 2.171 29 Q HA 0.150 4.490 4.340 0.000 0.000 0.218 29 Q C 0.370 176.357 176.000 -0.022 0.000 0.822 29 Q CA 0.290 56.064 55.803 -0.047 0.000 0.987 29 Q CB 1.183 29.887 28.738 -0.057 0.000 1.144 29 Q HN 0.815 nan 8.270 nan 0.000 0.494 30 T N -2.535 112.009 114.554 -0.017 0.000 3.374 30 T HA 0.402 4.752 4.350 0.000 0.000 0.267 30 T C 0.136 174.836 174.700 0.000 0.000 0.996 30 T CA -0.271 61.826 62.100 -0.004 0.000 0.977 30 T CB -0.062 68.804 68.868 -0.003 0.000 1.149 30 T HN -0.214 nan 8.240 nan 0.000 0.517 31 V N 1.447 121.362 119.914 0.002 0.000 2.617 31 V HA 0.502 4.622 4.120 0.000 0.000 0.298 31 V C -0.079 176.021 176.094 0.010 0.000 1.048 31 V CA -0.979 61.324 62.300 0.005 0.000 0.964 31 V CB 1.428 33.255 31.823 0.007 0.000 1.004 31 V HN 0.328 nan 8.190 nan 0.000 0.466 32 K N 3.196 123.598 120.400 0.003 0.000 2.257 32 K HA 0.330 4.650 4.320 0.000 0.000 0.270 32 K C 0.617 177.216 176.600 -0.001 0.000 1.098 32 K CA 0.023 56.311 56.287 0.002 0.000 0.943 32 K CB 0.399 32.885 32.500 -0.023 0.000 1.316 32 K HN 0.444 nan 8.250 nan 0.000 0.447 33 K N 0.620 121.029 120.400 0.016 0.000 2.487 33 K HA 0.073 4.393 4.320 0.000 0.000 0.192 33 K C -0.118 176.470 176.600 -0.020 0.000 1.027 33 K CA 0.200 56.492 56.287 0.009 0.000 1.054 33 K CB 0.314 32.830 32.500 0.028 0.000 0.824 33 K HN 0.136 nan 8.250 nan 0.000 0.510 34 V N 2.286 122.169 119.914 -0.052 0.000 2.384 34 V HA 0.318 4.438 4.120 0.000 0.000 0.287 34 V C -0.302 175.653 176.094 -0.231 0.000 1.020 34 V CA -0.742 61.449 62.300 -0.180 0.000 0.850 34 V CB 1.582 33.215 31.823 -0.316 0.000 0.987 34 V HN 0.085 nan 8.190 nan 0.000 0.436 35 I N 4.048 124.483 120.570 -0.225 0.000 2.339 35 I HA 0.348 4.518 4.170 0.000 0.000 0.290 35 I C 0.282 176.235 176.117 -0.273 0.000 0.994 35 I CA -0.375 60.810 61.300 -0.193 0.000 1.191 35 I CB 1.566 39.508 38.000 -0.096 0.000 1.343 35 I HN 0.627 nan 8.210 nan 0.000 0.458 36 E N 6.467 126.485 120.200 -0.303 0.000 1.814 36 E HA 0.163 4.513 4.350 0.000 0.000 0.264 36 E C 0.972 177.531 176.600 -0.068 0.000 1.179 36 E CA -0.084 56.129 56.400 -0.312 0.000 0.972 36 E CB 0.545 30.043 29.700 -0.337 0.000 1.077 36 E HN 0.605 nan 8.360 nan 0.000 0.417 37 I N 2.356 122.903 120.570 -0.038 0.000 2.264 37 I HA -0.283 3.887 4.170 0.000 0.000 0.248 37 I C 0.557 176.717 176.117 0.073 0.000 1.111 37 I CA 1.030 62.340 61.300 0.017 0.000 1.382 37 I CB -0.336 37.681 38.000 0.027 0.000 1.060 37 I HN 0.577 nan 8.210 nan 0.000 0.418 38 N N -2.886 115.910 118.700 0.161 0.000 4.104 38 N HA 0.079 4.819 4.740 0.000 0.000 0.214 38 N C -2.661 172.996 175.510 0.245 0.000 1.270 38 N CA -1.129 52.022 53.050 0.168 0.000 0.894 38 N CB 0.455 39.029 38.487 0.145 0.000 1.495 38 N HN -0.381 nan 8.380 nan 0.000 0.506 39 P HA -0.078 nan 4.420 nan 0.000 0.226 39 P C -0.507 176.163 177.300 -1.050 0.000 1.139 39 P CA 1.550 64.185 63.100 -0.775 0.000 0.777 39 P CB -0.216 30.823 31.700 -1.102 0.000 0.757 40 F N -4.250 115.800 119.950 0.167 0.000 2.974 40 F HA 0.270 4.797 4.527 0.000 0.000 0.357 40 F C 0.617 176.589 175.800 0.287 0.000 1.114 40 F CA -0.290 57.823 58.000 0.189 0.000 1.099 40 F CB 0.421 39.478 39.000 0.094 0.000 1.205 40 F HN -0.278 nan 8.300 nan 0.000 0.535 41 L N 2.112 123.600 121.223 0.441 0.000 2.385 41 L HA 0.617 4.957 4.340 0.000 0.000 0.273 41 L C -0.980 175.966 176.870 0.127 0.000 0.990 41 L CA -0.612 54.388 54.840 0.267 0.000 0.821 41 L CB 2.636 44.807 42.059 0.185 0.000 1.279 41 L HN -0.073 nan 8.230 nan 0.000 0.412 42 L N 2.114 123.355 121.223 0.031 0.000 2.362 42 L HA 0.759 5.099 4.340 0.000 0.000 0.271 42 L C 0.036 176.851 176.870 -0.091 0.000 1.002 42 L CA -0.634 54.107 54.840 -0.165 0.000 0.818 42 L CB 2.253 44.146 42.059 -0.276 0.000 1.298 42 L HN 0.649 nan 8.230 nan 0.000 0.420 43 G N 0.158 108.876 108.800 -0.136 0.000 2.683 43 G HA2 0.530 4.490 3.960 0.000 0.000 0.299 43 G HA3 0.530 4.490 3.960 0.000 0.000 0.299 43 G C -0.357 174.499 174.900 -0.074 0.000 1.432 43 G CA -0.330 44.734 45.100 -0.060 0.000 0.978 43 G HN 0.519 nan 8.290 nan 0.000 0.513 44 T N 0.091 114.629 114.554 -0.027 0.000 2.882 44 T HA 0.636 4.986 4.350 0.000 0.000 0.287 44 T C 0.256 174.963 174.700 0.012 0.000 1.014 44 T CA -0.636 61.457 62.100 -0.012 0.000 1.049 44 T CB 1.718 70.602 68.868 0.027 0.000 1.001 44 T HN 0.557 nan 8.240 nan 0.000 0.525 45 M N 2.201 121.811 119.600 0.018 0.000 2.067 45 M HA 0.603 5.083 4.480 0.000 0.000 0.286 45 M C -1.647 174.677 176.300 0.039 0.000 0.922 45 M CA -0.689 54.630 55.300 0.031 0.000 0.937 45 M CB 1.017 33.629 32.600 0.021 0.000 1.550 45 M HN 0.991 nan 8.290 nan 0.000 0.433 46 A N 3.742 126.591 122.820 0.048 0.000 2.427 46 A HA 0.976 5.296 4.320 0.000 0.000 0.298 46 A C -0.077 177.536 177.584 0.047 0.000 1.036 46 A CA 0.241 52.307 52.037 0.049 0.000 0.701 46 A CB 1.395 20.431 19.000 0.060 0.000 1.250 46 A HN 1.409 nan 8.150 nan 0.000 0.412 47 G N 0.588 109.409 108.800 0.034 0.000 2.301 47 G HA2 0.447 4.407 3.960 0.000 0.000 0.194 47 G HA3 0.447 4.407 3.960 0.000 0.000 0.194 47 G C 0.422 175.331 174.900 0.015 0.000 1.266 47 G CA 0.059 45.174 45.100 0.025 0.000 1.210 47 G HN 2.000 nan 8.290 nan 0.000 0.524 48 G N 0.480 109.290 108.800 0.016 0.000 2.378 48 G HA2 0.624 4.584 3.960 0.000 0.000 0.255 48 G HA3 0.624 4.584 3.960 0.000 0.000 0.255 48 G C 1.195 176.110 174.900 0.025 0.000 1.270 48 G CA 1.303 46.409 45.100 0.010 0.000 0.876 48 G HN 1.852 nan 8.290 nan 0.000 0.521 49 A N 3.633 126.463 122.820 0.017 0.000 1.829 49 A HA 0.098 4.418 4.320 0.000 0.000 0.216 49 A C 2.876 180.482 177.584 0.037 0.000 1.207 49 A CA 2.806 54.858 52.037 0.025 0.000 0.622 49 A CB -1.194 17.817 19.000 0.017 0.000 0.846 49 A HN 1.528 nan 8.150 nan 0.000 0.447 50 A N -0.111 122.721 122.820 0.020 0.000 1.894 50 A HA -0.360 3.960 4.320 0.000 0.000 0.220 50 A C 1.756 179.372 177.584 0.054 0.000 1.237 50 A CA 2.581 54.628 52.037 0.016 0.000 0.660 50 A CB -1.252 17.722 19.000 -0.043 0.000 0.835 50 A HN 0.546 nan 8.150 nan 0.000 0.461 51 D N -0.802 119.631 120.400 0.055 0.000 2.149 51 D HA -0.166 4.474 4.640 0.000 0.000 0.194 51 D C 2.034 178.496 176.300 0.271 0.000 1.001 51 D CA 1.634 55.735 54.000 0.168 0.000 0.849 51 D CB -0.696 40.176 40.800 0.119 0.000 0.939 51 D HN 0.510 nan 8.370 nan 0.000 0.449 52 C N -0.049 119.351 119.300 0.166 0.000 2.543 52 C HA -0.055 4.405 4.460 0.000 0.000 0.281 52 C C 2.715 177.798 174.990 0.156 0.000 1.276 52 C CA 0.512 59.627 59.018 0.162 0.000 1.700 52 C CB -0.955 26.840 27.740 0.093 0.000 2.093 52 C HN 0.432 nan 8.230 nan 0.000 0.488 53 Q N -0.214 119.649 119.800 0.104 0.000 2.112 53 Q HA -0.283 4.057 4.340 0.000 0.000 0.206 53 Q C 1.993 178.033 176.000 0.067 0.000 0.987 53 Q CA 2.201 58.045 55.803 0.068 0.000 0.858 53 Q CB -0.373 28.395 28.738 0.049 0.000 0.905 53 Q HN 0.702 nan 8.270 nan 0.000 0.420 54 F N -0.723 119.176 119.950 -0.085 0.000 2.074 54 F HA -0.119 4.408 4.527 0.000 0.000 0.293 54 F C 1.455 177.135 175.800 -0.200 0.000 1.116 54 F CA 1.601 59.464 58.000 -0.228 0.000 1.212 54 F CB -0.488 38.245 39.000 -0.444 0.000 0.998 54 F HN 0.139 nan 8.300 nan 0.000 0.471 55 W N 0.999 122.453 121.300 0.257 0.000 2.425 55 W HA -0.083 4.577 4.660 0.000 0.000 0.277 55 W C 2.327 178.976 176.519 0.216 0.000 1.231 55 W CA 1.083 58.550 57.345 0.203 0.000 1.248 55 W CB -0.275 29.276 29.460 0.152 0.000 1.117 55 W HN 0.096 nan 8.180 nan 0.000 0.568 56 E N -0.733 119.649 120.200 0.304 0.000 2.158 56 E HA -0.119 4.231 4.350 0.000 0.000 0.191 56 E C 1.996 178.654 176.600 0.096 0.000 0.982 56 E CA 1.392 57.907 56.400 0.192 0.000 0.823 56 E CB -0.201 29.564 29.700 0.108 0.000 0.766 56 E HN 0.126 nan 8.360 nan 0.000 0.468 57 T N 0.426 114.990 114.554 0.016 0.000 2.777 57 T HA -0.180 4.170 4.350 0.000 0.000 0.266 57 T C 1.209 175.878 174.700 -0.051 0.000 1.040 57 T CA 1.183 63.246 62.100 -0.062 0.000 1.141 57 T CB -0.346 68.434 68.868 -0.147 0.000 0.868 57 T HN 0.408 nan 8.240 nan 0.000 0.444 58 W N 1.736 122.884 121.300 -0.254 0.000 2.338 58 W HA -0.112 4.548 4.660 0.000 0.000 0.304 58 W C 1.826 178.340 176.519 -0.008 0.000 1.212 58 W CA 0.585 57.824 57.345 -0.178 0.000 1.264 58 W CB -0.683 28.675 29.460 -0.169 0.000 1.142 58 W HN 0.163 nan 8.180 nan 0.000 0.512 59 L N 1.598 122.849 121.223 0.048 0.000 2.042 59 L HA -0.002 4.338 4.340 0.000 0.000 0.210 59 L C 2.497 179.227 176.870 -0.234 0.000 1.076 59 L CA 2.709 57.437 54.840 -0.186 0.000 0.749 59 L CB -1.490 40.610 42.059 0.068 0.000 0.893 59 L HN 0.135 nan 8.230 nan 0.000 0.432 60 G N -1.646 107.079 108.800 -0.125 0.000 2.469 60 G HA2 -0.288 3.672 3.960 0.000 0.000 0.219 60 G HA3 -0.288 3.672 3.960 0.000 0.000 0.219 60 G C 1.579 176.394 174.900 -0.141 0.000 1.150 60 G CA 0.991 46.032 45.100 -0.098 0.000 0.763 60 G HN 0.500 nan 8.290 nan 0.000 0.561 61 S N 0.370 115.945 115.700 -0.209 0.000 2.382 61 S HA -0.098 4.372 4.470 0.000 0.000 0.228 61 S C 2.432 176.878 174.600 -0.258 0.000 1.027 61 S CA 1.194 59.268 58.200 -0.210 0.000 0.991 61 S CB -0.153 62.914 63.200 -0.222 0.000 0.823 61 S HN 0.336 nan 8.310 nan 0.000 0.469 62 Q N 0.437 119.976 119.800 -0.436 0.000 2.123 62 Q HA 0.044 4.384 4.340 0.000 0.000 0.199 62 Q C 2.466 178.358 176.000 -0.180 0.000 0.966 62 Q CA 0.796 56.369 55.803 -0.383 0.000 0.845 62 Q CB -1.028 27.317 28.738 -0.654 0.000 0.907 62 Q HN 0.552 nan 8.270 nan 0.000 0.439 63 C N 0.614 119.819 119.300 -0.158 0.000 2.446 63 C HA -0.067 4.393 4.460 0.000 0.000 0.277 63 C C 2.802 177.802 174.990 0.017 0.000 1.275 63 C CA 0.715 59.699 59.018 -0.057 0.000 1.727 63 C CB -0.689 27.023 27.740 -0.047 0.000 2.010 63 C HN 0.449 nan 8.230 nan 0.000 0.486 64 R N 0.967 121.457 120.500 -0.016 0.000 2.073 64 R HA -0.057 4.283 4.340 0.000 0.000 0.234 64 R C 1.839 178.146 176.300 0.011 0.000 1.134 64 R CA 1.657 57.761 56.100 0.006 0.000 0.952 64 R CB -1.095 29.195 30.300 -0.018 0.000 0.850 64 R HN 0.299 nan 8.270 nan 0.000 0.433 65 L N 0.257 121.472 121.223 -0.012 0.000 2.083 65 L HA -0.126 4.215 4.340 0.000 0.000 0.209 65 L C 2.243 179.122 176.870 0.015 0.000 1.083 65 L CA 2.310 57.144 54.840 -0.009 0.000 0.752 65 L CB -1.139 40.902 42.059 -0.029 0.000 0.899 65 L HN 0.453 nan 8.230 nan 0.000 0.433 66 H N -0.514 118.526 119.070 -0.050 0.000 2.387 66 H HA -0.128 4.428 4.556 0.000 0.000 0.299 66 H C 2.022 177.337 175.328 -0.020 0.000 1.090 66 H CA 1.993 58.019 56.048 -0.035 0.000 1.332 66 H CB 0.274 30.012 29.762 -0.041 0.000 1.386 66 H HN 0.469 nan 8.280 nan 0.000 0.516 67 E N 0.023 120.267 120.200 0.072 0.000 2.158 67 E HA -0.083 4.267 4.350 0.000 0.000 0.191 67 E C 2.282 178.860 176.600 -0.036 0.000 0.982 67 E CA 0.675 57.090 56.400 0.025 0.000 0.823 67 E CB 0.117 29.869 29.700 0.087 0.000 0.766 67 E HN 0.491 nan 8.360 nan 0.000 0.468 68 L N 0.519 121.724 121.223 -0.029 0.000 2.046 68 L HA -0.181 4.159 4.340 0.000 0.000 0.208 68 L C 2.669 179.502 176.870 -0.061 0.000 1.077 68 L CA 1.109 55.930 54.840 -0.033 0.000 0.747 68 L CB -0.173 41.873 42.059 -0.022 0.000 0.896 68 L HN 0.020 nan 8.230 nan 0.000 0.432 69 R N -0.151 120.292 120.500 -0.096 0.000 2.062 69 R HA -0.108 4.232 4.340 0.000 0.000 0.231 69 R C 1.800 178.010 176.300 -0.149 0.000 1.136 69 R CA 1.196 57.225 56.100 -0.118 0.000 0.948 69 R CB 0.072 30.288 30.300 -0.140 0.000 0.845 69 R HN 0.179 nan 8.270 nan 0.000 0.430 70 E N 0.500 120.551 120.200 -0.248 0.000 2.465 70 E HA 0.013 4.363 4.350 0.000 0.000 0.191 70 E C -0.313 176.216 176.600 -0.119 0.000 1.053 70 E CA 0.083 56.352 56.400 -0.218 0.000 0.869 70 E CB 0.415 29.890 29.700 -0.376 0.000 0.977 70 E HN 0.196 nan 8.360 nan 0.000 0.483 71 K N 1.261 121.609 120.400 -0.087 0.000 3.078 71 K HA -0.243 4.077 4.320 0.000 0.000 0.261 71 K C -0.035 176.550 176.600 -0.026 0.000 0.947 71 K CA 0.995 57.256 56.287 -0.043 0.000 0.702 71 K CB -1.081 31.398 32.500 -0.035 0.000 1.318 71 K HN 0.241 nan 8.250 nan 0.000 0.473 72 E N 0.081 120.271 120.200 -0.016 0.000 2.381 72 E HA 0.185 4.535 4.350 0.000 0.000 0.286 72 E C -1.108 175.536 176.600 0.073 0.000 0.960 72 E CA -0.908 55.502 56.400 0.016 0.000 0.793 72 E CB 1.302 31.012 29.700 0.017 0.000 1.225 72 E HN 0.237 nan 8.360 nan 0.000 0.420 73 R N 4.023 124.550 120.500 0.045 0.000 2.504 73 R HA 0.078 4.418 4.340 0.000 0.000 0.291 73 R C 0.410 176.763 176.300 0.088 0.000 0.974 73 R CA 0.178 56.310 56.100 0.053 0.000 1.077 73 R CB 0.198 30.460 30.300 -0.064 0.000 0.926 73 R HN 0.560 nan 8.270 nan 0.000 0.407 74 I N 3.614 124.249 120.570 0.108 0.000 2.692 74 I HA -0.039 4.131 4.170 0.000 0.000 0.284 74 I C 0.293 176.384 176.117 -0.043 0.000 1.159 74 I CA 0.267 61.541 61.300 -0.043 0.000 1.423 74 I CB 0.827 38.695 38.000 -0.220 0.000 1.380 74 I HN 0.779 nan 8.210 nan 0.000 0.580 75 S N 5.450 121.107 115.700 -0.071 0.000 2.592 75 S HA 0.167 4.637 4.470 0.000 0.000 0.271 75 S C 1.065 175.662 174.600 -0.004 0.000 1.326 75 S CA -0.749 57.445 58.200 -0.010 0.000 1.024 75 S CB 1.733 64.935 63.200 0.004 0.000 0.921 75 S HN 0.559 nan 8.310 nan 0.000 0.527 76 V N 2.714 122.672 119.914 0.073 0.000 2.287 76 V HA -0.200 3.920 4.120 0.000 0.000 0.248 76 V C 3.033 179.155 176.094 0.048 0.000 1.053 76 V CA 2.405 64.779 62.300 0.123 0.000 1.027 76 V CB -1.872 30.091 31.823 0.234 0.000 0.646 76 V HN 1.043 nan 8.190 nan 0.000 0.447 77 A N -0.066 122.794 122.820 0.066 0.000 1.940 77 A HA -0.157 4.163 4.320 0.000 0.000 0.219 77 A C 2.399 179.810 177.584 -0.288 0.000 1.176 77 A CA 2.365 54.273 52.037 -0.214 0.000 0.631 77 A CB -0.743 18.270 19.000 0.022 0.000 0.814 77 A HN 0.602 nan 8.150 nan 0.000 0.446 78 A N -0.335 122.387 122.820 -0.162 0.000 1.872 78 A HA 0.261 4.581 4.320 0.000 0.000 0.214 78 A C 2.529 180.005 177.584 -0.181 0.000 1.187 78 A CA 1.841 53.772 52.037 -0.176 0.000 0.614 78 A CB -1.089 17.791 19.000 -0.199 0.000 0.826 78 A HN 1.073 nan 8.150 nan 0.000 0.442 79 A N 0.569 123.295 122.820 -0.157 0.000 1.908 79 A HA -0.170 4.151 4.320 0.000 0.000 0.218 79 A C 2.533 180.054 177.584 -0.105 0.000 1.181 79 A CA 2.667 54.633 52.037 -0.117 0.000 0.627 79 A CB -1.078 17.887 19.000 -0.059 0.000 0.818 79 A HN 1.062 nan 8.150 nan 0.000 0.445 80 S N -0.605 114.997 115.700 -0.163 0.000 2.402 80 S HA -0.142 4.328 4.470 0.000 0.000 0.229 80 S C 1.855 176.331 174.600 -0.208 0.000 1.021 80 S CA 1.574 59.654 58.200 -0.200 0.000 0.974 80 S CB -0.256 62.700 63.200 -0.406 0.000 0.800 80 S HN 0.595 nan 8.310 nan 0.000 0.484 81 K N 0.696 120.959 120.400 -0.228 0.000 2.228 81 K HA 0.251 4.571 4.320 0.000 0.000 0.202 81 K C 1.906 178.464 176.600 -0.069 0.000 1.051 81 K CA 0.724 56.914 56.287 -0.162 0.000 0.960 81 K CB -0.218 32.184 32.500 -0.163 0.000 0.743 81 K HN 0.440 nan 8.250 nan 0.000 0.458 82 I N 0.721 121.264 120.570 -0.045 0.000 2.179 82 I HA -0.287 3.883 4.170 0.000 0.000 0.242 82 I C 2.139 178.350 176.117 0.155 0.000 1.088 82 I CA 0.695 62.022 61.300 0.045 0.000 1.357 82 I CB -0.199 37.793 38.000 -0.013 0.000 1.051 82 I HN 0.190 nan 8.210 nan 0.000 0.409 83 L N 0.376 121.674 121.223 0.125 0.000 1.994 83 L HA -0.227 4.113 4.340 0.000 0.000 0.208 83 L C 2.750 179.643 176.870 0.038 0.000 1.071 83 L CA 2.092 57.028 54.840 0.161 0.000 0.745 83 L CB -0.822 41.299 42.059 0.103 0.000 0.892 83 L HN 0.220 nan 8.230 nan 0.000 0.431 84 S N -0.382 115.306 115.700 -0.019 0.000 2.369 84 S HA -0.319 4.151 4.470 0.000 0.000 0.225 84 S C 1.885 176.476 174.600 -0.015 0.000 1.043 84 S CA 2.343 60.512 58.200 -0.051 0.000 1.074 84 S CB -0.647 62.498 63.200 -0.093 0.000 0.962 84 S HN 0.710 nan 8.310 nan 0.000 0.433 85 N N 0.884 119.581 118.700 -0.006 0.000 2.120 85 N HA -0.072 4.668 4.740 0.000 0.000 0.188 85 N C 1.898 177.429 175.510 0.034 0.000 1.024 85 N CA 1.203 54.264 53.050 0.019 0.000 0.852 85 N CB -0.270 38.224 38.487 0.012 0.000 1.003 85 N HN 0.304 nan 8.380 nan 0.000 0.424 86 L N 1.503 122.734 121.223 0.014 0.000 1.989 86 L HA -0.127 4.213 4.340 0.000 0.000 0.211 86 L C 2.121 178.876 176.870 -0.191 0.000 1.071 86 L CA 1.654 56.415 54.840 -0.132 0.000 0.749 86 L CB -1.049 40.843 42.059 -0.278 0.000 0.890 86 L HN 0.047 nan 8.230 nan 0.000 0.431 87 V N -0.368 119.433 119.914 -0.189 0.000 2.332 87 V HA -0.353 3.767 4.120 0.000 0.000 0.248 87 V C 2.460 178.534 176.094 -0.033 0.000 1.055 87 V CA 2.194 64.391 62.300 -0.171 0.000 1.038 87 V CB -0.657 31.077 31.823 -0.147 0.000 0.651 87 V HN 0.654 nan 8.190 nan 0.000 0.450 88 Y N 0.046 120.279 120.300 -0.111 0.000 2.421 88 Y HA -0.188 4.362 4.550 0.000 0.000 0.292 88 Y C 2.488 178.319 175.900 -0.114 0.000 1.136 88 Y CA 1.419 59.464 58.100 -0.091 0.000 1.255 88 Y CB 0.049 38.461 38.460 -0.080 0.000 0.991 88 Y HN 0.279 nan 8.280 nan 0.000 0.552 89 Q N -0.900 118.834 119.800 -0.110 0.000 2.364 89 Q HA -0.152 4.188 4.340 0.000 0.000 0.207 89 Q C 0.602 176.314 176.000 -0.479 0.000 0.970 89 Q CA 1.302 56.923 55.803 -0.304 0.000 0.888 89 Q CB -0.222 28.289 28.738 -0.378 0.000 0.951 89 Q HN 0.684 nan 8.270 nan 0.000 0.469 90 Y N -0.061 120.082 120.300 -0.262 0.000 2.555 90 Y HA 0.207 4.757 4.550 0.000 0.000 0.259 90 Y C 0.514 176.276 175.900 -0.230 0.000 1.179 90 Y CA -0.521 57.441 58.100 -0.231 0.000 1.230 90 Y CB 0.436 38.750 38.460 -0.244 0.000 1.146 90 Y HN -0.180 nan 8.280 nan 0.000 0.526 91 K N 0.592 120.866 120.400 -0.210 0.000 2.511 91 K HA 0.179 4.499 4.320 0.000 0.000 0.280 91 K C 1.243 177.749 176.600 -0.157 0.000 1.008 91 K CA 1.386 57.537 56.287 -0.227 0.000 1.050 91 K CB -0.069 32.160 32.500 -0.452 0.000 0.889 91 K HN 0.572 nan 8.250 nan 0.000 0.484 92 G N 2.456 111.200 108.800 -0.092 0.000 2.217 92 G HA2 -0.351 3.609 3.960 0.000 0.000 0.246 92 G HA3 -0.351 3.609 3.960 0.000 0.000 0.246 92 G C 0.819 175.697 174.900 -0.038 0.000 0.990 92 G CA 0.428 45.489 45.100 -0.064 0.000 0.627 92 G HN 0.762 nan 8.290 nan 0.000 0.522 93 A N -0.197 122.611 122.820 -0.020 0.000 2.067 93 A HA 0.523 4.843 4.320 0.000 0.000 0.217 93 A C 2.647 180.226 177.584 -0.009 0.000 1.156 93 A CA 2.434 54.476 52.037 0.009 0.000 0.683 93 A CB -0.389 18.664 19.000 0.088 0.000 0.808 93 A HN 2.498 nan 8.150 nan 0.000 0.455 94 G N -2.021 106.766 108.800 -0.022 0.000 2.205 94 G HA2 -0.124 3.836 3.960 0.000 0.000 0.180 94 G HA3 -0.124 3.836 3.960 0.000 0.000 0.180 94 G C 0.106 174.983 174.900 -0.038 0.000 1.004 94 G CA -0.081 45.002 45.100 -0.028 0.000 0.670 94 G HN 0.319 nan 8.290 nan 0.000 0.496 95 L N 1.256 122.446 121.223 -0.054 0.000 2.483 95 L HA 0.495 4.835 4.340 0.000 0.000 0.276 95 L C 0.768 177.617 176.870 -0.035 0.000 1.213 95 L CA 0.683 55.485 54.840 -0.063 0.000 0.843 95 L CB 1.336 43.321 42.059 -0.124 0.000 1.107 95 L HN 0.227 nan 8.230 nan 0.000 0.487 96 S N 5.062 120.753 115.700 -0.015 0.000 2.721 96 S HA 0.659 5.129 4.470 0.000 0.000 0.264 96 S C -0.733 173.875 174.600 0.014 0.000 1.161 96 S CA -0.790 57.409 58.200 -0.003 0.000 1.113 96 S CB 0.345 63.543 63.200 -0.003 0.000 1.079 96 S HN 0.541 nan 8.310 nan 0.000 0.479 97 M N 2.795 122.402 119.600 0.011 0.000 2.365 97 M HA 0.663 5.143 4.480 0.000 0.000 0.287 97 M C -0.550 175.756 176.300 0.011 0.000 1.154 97 M CA -0.849 54.465 55.300 0.024 0.000 0.941 97 M CB 1.574 34.199 32.600 0.040 0.000 1.704 97 M HN 0.513 nan 8.290 nan 0.000 0.479 98 G N 1.242 110.068 108.800 0.043 0.000 2.574 98 G HA2 0.624 4.584 3.960 0.000 0.000 0.306 98 G HA3 0.624 4.584 3.960 0.000 0.000 0.306 98 G C -1.290 173.658 174.900 0.080 0.000 1.334 98 G CA -0.400 44.753 45.100 0.088 0.000 0.954 98 G HN 0.858 nan 8.290 nan 0.000 0.500 99 T N 1.011 115.573 114.554 0.014 0.000 2.883 99 T HA 0.734 5.084 4.350 0.000 0.000 0.296 99 T C -0.771 173.954 174.700 0.041 0.000 1.117 99 T CA -0.611 61.508 62.100 0.033 0.000 1.006 99 T CB 1.683 70.559 68.868 0.014 0.000 1.191 99 T HN 0.342 nan 8.240 nan 0.000 0.508 100 M N 3.374 123.014 119.600 0.067 0.000 2.321 100 M HA 0.595 5.075 4.480 0.000 0.000 0.315 100 M C -1.253 175.098 176.300 0.084 0.000 1.052 100 M CA -0.726 54.630 55.300 0.093 0.000 0.936 100 M CB 1.719 34.395 32.600 0.126 0.000 1.639 100 M HN 0.407 nan 8.290 nan 0.000 0.433 101 I N 3.334 123.979 120.570 0.125 0.000 2.354 101 I HA 0.354 4.524 4.170 0.000 0.000 0.286 101 I C -1.054 175.171 176.117 0.179 0.000 1.007 101 I CA -0.440 60.938 61.300 0.130 0.000 1.167 101 I CB 0.718 38.795 38.000 0.128 0.000 1.320 101 I HN 0.671 nan 8.210 nan 0.000 0.458 102 C N 4.841 124.224 119.300 0.138 0.000 2.408 102 C HA 0.959 5.419 4.460 0.000 0.000 0.321 102 C C 0.693 175.790 174.990 0.178 0.000 1.245 102 C CA -0.519 58.593 59.018 0.156 0.000 1.523 102 C CB 0.895 28.711 27.740 0.126 0.000 2.178 102 C HN 0.985 nan 8.230 nan 0.000 0.488 103 G N 0.646 109.567 108.800 0.201 0.000 2.687 103 G HA2 0.630 4.590 3.960 0.000 0.000 0.291 103 G HA3 0.630 4.590 3.960 0.000 0.000 0.291 103 G C -2.354 172.704 174.900 0.263 0.000 1.420 103 G CA -0.241 45.011 45.100 0.252 0.000 0.796 103 G HN 0.506 nan 8.290 nan 0.000 0.485 104 Y N 1.260 121.658 120.300 0.163 0.000 2.535 104 Y HA 0.464 5.014 4.550 0.000 0.000 0.341 104 Y C 1.040 176.965 175.900 0.042 0.000 1.041 104 Y CA -0.525 57.643 58.100 0.113 0.000 1.307 104 Y CB 1.163 39.696 38.460 0.121 0.000 1.095 104 Y HN 0.796 nan 8.280 nan 0.000 0.534 105 T N -1.037 113.701 114.554 0.306 0.000 3.587 105 T HA 0.135 4.485 4.350 0.000 0.000 0.221 105 T C 0.942 175.763 174.700 0.202 0.000 0.921 105 T CA 1.001 63.199 62.100 0.163 0.000 1.426 105 T CB -0.084 68.831 68.868 0.079 0.000 1.340 105 T HN 0.486 nan 8.240 nan 0.000 0.423 106 E N 1.075 121.312 120.200 0.063 0.000 3.820 106 E HA -0.278 4.072 4.350 0.000 0.000 0.244 106 E C 1.136 177.731 176.600 -0.007 0.000 0.698 106 E CA 1.305 57.731 56.400 0.044 0.000 0.976 106 E CB -2.052 27.689 29.700 0.068 0.000 1.529 106 E HN 1.173 nan 8.360 nan 0.000 0.419 107 G N 0.198 108.980 108.800 -0.029 0.000 2.542 107 G HA2 -0.249 3.711 3.960 0.000 0.000 0.235 107 G HA3 -0.249 3.711 3.960 0.000 0.000 0.235 107 G C -2.636 171.880 174.900 -0.640 0.000 1.286 107 G CA -0.327 44.594 45.100 -0.298 0.000 0.904 107 G HN 0.119 nan 8.290 nan 0.000 0.577 108 P HA 0.476 nan 4.420 nan 0.000 0.276 108 P C -0.350 176.880 177.300 -0.117 0.000 1.235 108 P CA 0.466 63.300 63.100 -0.444 0.000 0.772 108 P CB 1.326 32.880 31.700 -0.242 0.000 0.871 109 T N 3.730 118.270 114.554 -0.023 0.000 2.933 109 T HA 0.629 4.979 4.350 0.000 0.000 0.305 109 T C -0.471 174.271 174.700 0.071 0.000 1.092 109 T CA -0.369 61.742 62.100 0.019 0.000 1.008 109 T CB 0.895 69.793 68.868 0.050 0.000 1.102 109 T HN 0.141 nan 8.240 nan 0.000 0.469 110 I N 2.325 122.909 120.570 0.023 0.000 2.499 110 I HA 0.466 4.636 4.170 0.000 0.000 0.288 110 I C -1.532 174.618 176.117 0.054 0.000 1.048 110 I CA -0.927 60.450 61.300 0.128 0.000 1.062 110 I CB 1.876 40.013 38.000 0.228 0.000 1.238 110 I HN 0.569 nan 8.210 nan 0.000 0.426 111 Y N 4.914 125.330 120.300 0.193 0.000 2.376 111 Y HA 0.384 4.934 4.550 0.000 0.000 0.340 111 Y C -0.586 175.311 175.900 -0.005 0.000 0.965 111 Y CA -0.664 57.510 58.100 0.123 0.000 1.078 111 Y CB 1.943 40.438 38.460 0.057 0.000 1.193 111 Y HN 0.427 nan 8.280 nan 0.000 0.452 112 Y N 3.604 123.791 120.300 -0.189 0.000 2.326 112 Y HA 0.682 5.232 4.550 0.000 0.000 0.337 112 Y C -1.441 174.363 175.900 -0.159 0.000 1.023 112 Y CA -1.266 56.566 58.100 -0.446 0.000 1.143 112 Y CB 0.786 38.536 38.460 -1.183 0.000 1.183 112 Y HN 0.330 nan 8.280 nan 0.000 0.485 113 V N 7.397 126.895 119.914 -0.694 0.000 2.525 113 V HA 0.334 4.454 4.120 0.000 0.000 0.299 113 V C -1.143 174.587 176.094 -0.606 0.000 1.034 113 V CA -0.757 61.198 62.300 -0.575 0.000 0.863 113 V CB 1.643 33.328 31.823 -0.229 0.000 0.999 113 V HN 0.845 nan 8.190 nan 0.000 0.423 114 D N 2.405 122.459 120.400 -0.577 0.000 2.423 114 D HA 0.305 4.945 4.640 0.000 0.000 0.235 114 D C 0.956 177.170 176.300 -0.143 0.000 1.011 114 D CA -0.391 53.435 54.000 -0.290 0.000 0.963 114 D CB 1.744 42.435 40.800 -0.182 0.000 1.349 114 D HN 0.370 nan 8.370 nan 0.000 0.508 115 S N -0.493 115.161 115.700 -0.076 0.000 2.584 115 S HA -0.140 4.330 4.470 0.000 0.000 0.240 115 S C 0.695 175.275 174.600 -0.033 0.000 0.975 115 S CA 0.475 58.639 58.200 -0.060 0.000 0.949 115 S CB -0.323 62.848 63.200 -0.050 0.000 0.761 115 S HN 0.435 nan 8.310 nan 0.000 0.536 116 D N 1.350 121.738 120.400 -0.019 0.000 2.289 116 D HA 0.231 4.871 4.640 0.000 0.000 0.207 116 D C 1.637 177.972 176.300 0.059 0.000 0.966 116 D CA 1.136 55.146 54.000 0.017 0.000 0.868 116 D CB -0.071 40.749 40.800 0.034 0.000 0.943 116 D HN 0.584 nan 8.370 nan 0.000 0.514 117 G N -0.544 108.277 108.800 0.035 0.000 2.184 117 G HA2 -0.221 3.739 3.960 0.000 0.000 0.206 117 G HA3 -0.221 3.739 3.960 0.000 0.000 0.206 117 G C 0.451 175.347 174.900 -0.007 0.000 0.995 117 G CA 0.151 45.304 45.100 0.088 0.000 0.651 117 G HN 0.260 nan 8.290 nan 0.000 0.511 118 T N 1.110 115.641 114.554 -0.040 0.000 2.834 118 T HA 0.480 4.830 4.350 0.000 0.000 0.298 118 T C 0.337 174.948 174.700 -0.149 0.000 0.966 118 T CA 0.396 62.469 62.100 -0.044 0.000 1.141 118 T CB 1.153 70.038 68.868 0.029 0.000 0.905 118 T HN 0.530 nan 8.240 nan 0.000 0.535 119 R N 3.826 124.294 120.500 -0.054 0.000 2.451 119 R HA 0.621 4.961 4.340 0.000 0.000 0.307 119 R C -1.582 174.795 176.300 0.127 0.000 0.965 119 R CA -0.590 55.492 56.100 -0.029 0.000 0.865 119 R CB 0.618 30.892 30.300 -0.044 0.000 1.174 119 R HN 0.560 nan 8.270 nan 0.000 0.455 120 L N 3.551 124.903 121.223 0.214 0.000 2.431 120 L HA 0.511 4.851 4.340 0.000 0.000 0.266 120 L C -0.819 176.265 176.870 0.357 0.000 0.978 120 L CA -0.961 54.069 54.840 0.316 0.000 0.822 120 L CB 2.432 44.715 42.059 0.373 0.000 1.310 120 L HN 0.536 nan 8.230 nan 0.000 0.409 121 K N 1.295 121.837 120.400 0.237 0.000 2.159 121 K HA 0.818 5.138 4.320 0.000 0.000 0.266 121 K C -0.424 176.266 176.600 0.150 0.000 0.975 121 K CA -0.276 55.960 56.287 -0.086 0.000 0.865 121 K CB 1.793 34.074 32.500 -0.365 0.000 1.087 121 K HN 0.763 nan 8.250 nan 0.000 0.446 122 G N 1.840 110.719 108.800 0.132 0.000 2.559 122 G HA2 0.118 4.078 3.960 0.000 0.000 0.291 122 G HA3 0.118 4.078 3.960 0.000 0.000 0.291 122 G C -0.796 173.986 174.900 -0.197 0.000 1.424 122 G CA -0.580 44.416 45.100 -0.174 0.000 0.786 122 G HN 0.590 nan 8.290 nan 0.000 0.485 123 D N -0.822 119.436 120.400 -0.236 0.000 2.240 123 D HA 0.156 4.796 4.640 0.000 0.000 0.206 123 D C 0.806 177.021 176.300 -0.143 0.000 0.963 123 D CA 1.091 55.047 54.000 -0.074 0.000 0.863 123 D CB 0.772 41.584 40.800 0.020 0.000 0.973 123 D HN 0.263 nan 8.370 nan 0.000 0.501 124 I N -0.165 120.174 120.570 -0.385 0.000 2.619 124 I HA 0.352 4.522 4.170 0.000 0.000 0.292 124 I C -1.273 174.595 176.117 -0.415 0.000 1.100 124 I CA -0.693 60.455 61.300 -0.253 0.000 1.043 124 I CB 2.459 40.310 38.000 -0.249 0.000 1.239 124 I HN -0.301 nan 8.210 nan 0.000 0.420 125 F N 3.998 124.020 119.950 0.119 0.000 2.605 125 F HA 0.387 4.914 4.527 0.000 0.000 0.320 125 F C -0.725 175.039 175.800 -0.061 0.000 1.159 125 F CA -0.598 57.449 58.000 0.078 0.000 0.999 125 F CB 1.902 40.934 39.000 0.054 0.000 1.258 125 F HN 0.306 nan 8.300 nan 0.000 0.464 126 C N 3.627 122.872 119.300 -0.092 0.000 2.340 126 C HA 0.833 5.293 4.460 0.000 0.000 0.323 126 C C -0.522 174.316 174.990 -0.254 0.000 1.260 126 C CA -0.889 57.858 59.018 -0.452 0.000 1.464 126 C CB 1.037 27.955 27.740 -1.370 0.000 2.156 126 C HN 0.518 nan 8.230 nan 0.000 0.476 127 V N 3.220 123.074 119.914 -0.100 0.000 2.656 127 V HA 1.010 5.130 4.120 0.000 0.000 0.307 127 V C 0.317 176.413 176.094 0.003 0.000 1.051 127 V CA 0.391 62.675 62.300 -0.026 0.000 0.893 127 V CB 1.483 33.342 31.823 0.061 0.000 0.999 127 V HN 1.352 nan 8.190 nan 0.000 0.426 128 G N 2.752 111.566 108.800 0.022 0.000 2.340 128 G HA2 0.129 4.089 3.960 0.000 0.000 0.527 128 G HA3 0.129 4.089 3.960 0.000 0.000 0.527 128 G C 0.395 175.331 174.900 0.059 0.000 1.381 128 G CA -0.046 45.082 45.100 0.046 0.000 1.001 128 G HN 1.268 nan 8.290 nan 0.000 0.626 129 S N -1.218 114.539 115.700 0.095 0.000 2.528 129 S HA 0.161 4.631 4.470 0.000 0.000 0.244 129 S C 1.877 176.578 174.600 0.168 0.000 0.982 129 S CA 1.896 60.180 58.200 0.139 0.000 0.953 129 S CB 0.142 63.473 63.200 0.218 0.000 0.754 129 S HN 2.046 nan 8.310 nan 0.000 0.529 130 G N 1.119 110.013 108.800 0.158 0.000 3.377 130 G HA2 0.187 4.147 3.960 0.000 0.000 0.257 130 G HA3 0.187 4.147 3.960 0.000 0.000 0.257 130 G C 1.184 176.151 174.900 0.111 0.000 1.038 130 G CA 0.138 45.397 45.100 0.265 0.000 0.809 130 G HN 0.648 nan 8.290 nan 0.000 0.526 131 Q N 1.059 120.846 119.800 -0.021 0.000 2.096 131 Q HA -0.254 4.086 4.340 0.000 0.000 0.208 131 Q C 2.252 178.147 176.000 -0.175 0.000 0.993 131 Q CA 2.387 58.088 55.803 -0.170 0.000 0.862 131 Q CB -1.396 27.236 28.738 -0.176 0.000 0.915 131 Q HN 0.355 nan 8.270 nan 0.000 0.416 132 T N -1.230 113.244 114.554 -0.133 0.000 2.720 132 T HA -0.158 4.192 4.350 0.000 0.000 0.268 132 T C 1.533 176.157 174.700 -0.127 0.000 1.037 132 T CA 1.309 63.346 62.100 -0.106 0.000 1.144 132 T CB -0.572 68.095 68.868 -0.335 0.000 0.864 132 T HN 0.295 nan 8.240 nan 0.000 0.444 133 F N 2.641 122.629 119.950 0.064 0.000 2.102 133 F HA 0.207 4.734 4.527 0.000 0.000 0.298 133 F C 3.050 178.876 175.800 0.043 0.000 1.105 133 F CA 0.419 58.453 58.000 0.056 0.000 1.239 133 F CB -1.354 37.676 39.000 0.050 0.000 0.991 133 F HN 0.285 nan 8.300 nan 0.000 0.474 134 A N -0.796 122.121 122.820 0.162 0.000 1.877 134 A HA -0.214 4.106 4.320 0.000 0.000 0.216 134 A C 2.155 179.770 177.584 0.051 0.000 1.186 134 A CA 1.444 53.514 52.037 0.056 0.000 0.620 134 A CB -1.524 17.449 19.000 -0.045 0.000 0.822 134 A HN 0.466 nan 8.150 nan 0.000 0.443 135 Y N -0.040 120.270 120.300 0.018 0.000 2.114 135 Y HA -0.248 4.302 4.550 0.000 0.000 0.282 135 Y C 2.842 178.730 175.900 -0.020 0.000 1.165 135 Y CA 0.611 58.697 58.100 -0.022 0.000 1.148 135 Y CB -0.586 37.846 38.460 -0.047 0.000 0.972 135 Y HN 0.418 nan 8.280 nan 0.000 0.504 136 G N -0.180 108.726 108.800 0.177 0.000 2.553 136 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 136 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 136 G C 1.685 176.627 174.900 0.071 0.000 1.195 136 G CA 1.797 46.959 45.100 0.104 0.000 0.779 136 G HN 0.267 nan 8.290 nan 0.000 0.577 137 V N 0.722 120.678 119.914 0.069 0.000 2.223 137 V HA -0.146 3.974 4.120 0.000 0.000 0.244 137 V C 2.673 178.770 176.094 0.005 0.000 1.045 137 V CA 1.795 64.109 62.300 0.024 0.000 1.000 137 V CB -0.765 31.066 31.823 0.015 0.000 0.635 137 V HN 0.350 nan 8.190 nan 0.000 0.445 138 L N 0.570 121.796 121.223 0.005 0.000 1.963 138 L HA -0.267 4.073 4.340 0.000 0.000 0.220 138 L C 2.276 179.133 176.870 -0.021 0.000 1.076 138 L CA 2.391 57.205 54.840 -0.043 0.000 0.772 138 L CB -1.160 40.876 42.059 -0.039 0.000 0.892 138 L HN 0.371 nan 8.230 nan 0.000 0.435 139 D N -0.665 119.748 120.400 0.022 0.000 2.170 139 D HA -0.194 4.446 4.640 0.000 0.000 0.193 139 D C 2.070 178.380 176.300 0.016 0.000 1.004 139 D CA 1.871 55.873 54.000 0.004 0.000 0.860 139 D CB -0.158 40.635 40.800 -0.013 0.000 0.931 139 D HN 0.622 nan 8.370 nan 0.000 0.448 140 S N -0.808 114.898 115.700 0.011 0.000 2.631 140 S HA 0.063 4.533 4.470 0.000 0.000 0.217 140 S C 0.910 175.511 174.600 0.002 0.000 0.958 140 S CA -0.038 58.166 58.200 0.007 0.000 0.920 140 S CB 0.160 63.360 63.200 0.000 0.000 0.776 140 S HN 0.083 nan 8.310 nan 0.000 0.517 141 N N -0.475 118.224 118.700 -0.001 0.000 2.082 141 N HA 0.232 4.972 4.740 0.000 0.000 0.228 141 N C -0.814 174.667 175.510 -0.048 0.000 1.341 141 N CA -0.434 52.601 53.050 -0.025 0.000 0.873 141 N CB 0.402 38.868 38.487 -0.034 0.000 1.137 141 N HN 0.511 nan 8.380 nan 0.000 0.505 142 Y N 1.727 121.936 120.300 -0.153 0.000 2.319 142 Y HA 0.498 5.048 4.550 0.000 0.000 0.328 142 Y C -0.678 175.179 175.900 -0.071 0.000 1.133 142 Y CA 0.038 58.019 58.100 -0.198 0.000 1.265 142 Y CB 0.519 38.825 38.460 -0.257 0.000 1.218 142 Y HN -0.249 nan 8.280 nan 0.000 0.508 143 K N 5.870 125.739 120.400 -0.885 0.000 2.543 143 K HA 0.057 4.377 4.320 0.000 0.000 0.255 143 K C -0.435 175.767 176.600 -0.663 0.000 0.934 143 K CA -0.676 55.286 56.287 -0.541 0.000 0.810 143 K CB 0.630 33.009 32.500 -0.202 0.000 1.315 143 K HN 0.834 nan 8.250 nan 0.000 0.433 144 W N 3.552 124.603 121.300 -0.415 0.000 2.468 144 W HA -0.089 4.571 4.660 0.000 0.000 0.262 144 W C -0.738 175.782 176.519 0.002 0.000 1.241 144 W CA 1.395 58.669 57.345 -0.119 0.000 1.232 144 W CB 0.488 29.968 29.460 0.033 0.000 1.124 144 W HN 0.540 nan 8.180 nan 0.000 0.597 145 D N 1.971 122.399 120.400 0.047 0.000 3.168 145 D HA 0.102 4.742 4.640 0.000 0.000 0.255 145 D C -0.509 175.810 176.300 0.033 0.000 1.314 145 D CA 0.078 54.111 54.000 0.054 0.000 0.900 145 D CB 0.177 41.027 40.800 0.084 0.000 1.072 145 D HN -0.067 nan 8.370 nan 0.000 0.487 146 L N 1.121 122.404 121.223 0.099 0.000 2.325 146 L HA 0.151 4.491 4.340 0.000 0.000 0.279 146 L C 0.973 177.995 176.870 0.253 0.000 1.054 146 L CA -0.626 54.287 54.840 0.122 0.000 0.804 146 L CB 1.566 43.634 42.059 0.016 0.000 1.200 146 L HN -0.017 nan 8.230 nan 0.000 0.436 147 S N 1.545 117.326 115.700 0.135 0.000 2.572 147 S HA 0.147 4.617 4.470 0.000 0.000 0.279 147 S C 1.314 176.039 174.600 0.209 0.000 1.341 147 S CA -0.749 57.531 58.200 0.133 0.000 1.043 147 S CB 0.866 64.098 63.200 0.054 0.000 0.887 147 S HN 0.359 nan 8.310 nan 0.000 0.516 148 V N 2.219 122.262 119.914 0.215 0.000 2.636 148 V HA -0.199 3.921 4.120 0.000 0.000 0.258 148 V C 2.630 178.689 176.094 -0.058 0.000 1.092 148 V CA 2.419 64.800 62.300 0.136 0.000 1.110 148 V CB -1.204 30.629 31.823 0.017 0.000 0.685 148 V HN 1.043 nan 8.190 nan 0.000 0.481 149 E N -0.327 119.864 120.200 -0.015 0.000 2.076 149 E HA -0.188 4.162 4.350 0.000 0.000 0.190 149 E C 1.776 178.363 176.600 -0.021 0.000 0.979 149 E CA 1.166 57.541 56.400 -0.042 0.000 0.807 149 E CB 0.050 29.739 29.700 -0.019 0.000 0.761 149 E HN 0.596 nan 8.360 nan 0.000 0.454 150 D N 0.226 120.625 120.400 -0.001 0.000 2.149 150 D HA -0.050 4.590 4.640 0.000 0.000 0.201 150 D C 1.735 178.044 176.300 0.015 0.000 0.972 150 D CA 1.148 55.159 54.000 0.019 0.000 0.835 150 D CB -0.218 40.581 40.800 -0.001 0.000 0.966 150 D HN 0.237 nan 8.370 nan 0.000 0.476 151 A N 0.739 123.512 122.820 -0.079 0.000 1.877 151 A HA -0.125 4.195 4.320 0.000 0.000 0.216 151 A C 2.314 179.877 177.584 -0.035 0.000 1.186 151 A CA 0.872 52.819 52.037 -0.150 0.000 0.620 151 A CB -0.841 17.666 19.000 -0.822 0.000 0.822 151 A HN 0.201 nan 8.150 nan 0.000 0.443 152 L N -2.111 119.029 121.223 -0.138 0.000 2.042 152 L HA -0.244 4.096 4.340 0.000 0.000 0.210 152 L C 2.605 179.457 176.870 -0.030 0.000 1.076 152 L CA 2.197 56.958 54.840 -0.132 0.000 0.749 152 L CB -0.611 41.304 42.059 -0.240 0.000 0.893 152 L HN 0.655 nan 8.230 nan 0.000 0.432 153 Y N 0.240 120.485 120.300 -0.091 0.000 2.089 153 Y HA -0.327 4.223 4.550 0.000 0.000 0.282 153 Y C 2.474 178.355 175.900 -0.033 0.000 1.139 153 Y CA 1.671 59.729 58.100 -0.070 0.000 1.123 153 Y CB -0.282 38.132 38.460 -0.077 0.000 0.980 153 Y HN 0.027 nan 8.280 nan 0.000 0.493 154 L N 0.803 122.033 121.223 0.012 0.000 2.103 154 L HA -0.197 4.143 4.340 0.000 0.000 0.215 154 L C 2.266 179.083 176.870 -0.089 0.000 1.080 154 L CA 2.402 57.198 54.840 -0.073 0.000 0.764 154 L CB -1.379 40.633 42.059 -0.078 0.000 0.890 154 L HN 0.411 nan 8.230 nan 0.000 0.435 155 G N -1.034 107.794 108.800 0.046 0.000 2.434 155 G HA2 -0.309 3.651 3.960 0.000 0.000 0.214 155 G HA3 -0.309 3.651 3.960 0.000 0.000 0.214 155 G C 1.640 176.529 174.900 -0.017 0.000 1.202 155 G CA 0.714 45.890 45.100 0.128 0.000 0.788 155 G HN 0.466 nan 8.290 nan 0.000 0.539 156 K N 0.242 120.586 120.400 -0.092 0.000 2.089 156 K HA -0.223 4.098 4.320 0.000 0.000 0.210 156 K C 2.546 179.029 176.600 -0.194 0.000 1.048 156 K CA 1.692 57.907 56.287 -0.120 0.000 0.926 156 K CB -0.117 32.275 32.500 -0.180 0.000 0.714 156 K HN 0.167 nan 8.250 nan 0.000 0.448 157 R N 0.575 120.844 120.500 -0.386 0.000 2.115 157 R HA 0.049 4.389 4.340 0.000 0.000 0.226 157 R C 2.079 178.311 176.300 -0.114 0.000 1.100 157 R CA 1.743 57.638 56.100 -0.342 0.000 0.980 157 R CB -0.524 29.432 30.300 -0.573 0.000 0.875 157 R HN 0.109 nan 8.270 nan 0.000 0.445 158 S N 0.150 115.802 115.700 -0.080 0.000 2.402 158 S HA -0.009 4.461 4.470 0.000 0.000 0.229 158 S C 1.575 176.198 174.600 0.038 0.000 1.021 158 S CA 0.954 59.153 58.200 -0.003 0.000 0.974 158 S CB -0.126 63.078 63.200 0.007 0.000 0.800 158 S HN 0.211 nan 8.310 nan 0.000 0.484 159 I N 0.936 121.523 120.570 0.029 0.000 2.406 159 I HA -0.004 4.167 4.170 0.000 0.000 0.249 159 I C 2.121 178.275 176.117 0.062 0.000 1.122 159 I CA 0.660 61.990 61.300 0.051 0.000 1.431 159 I CB -1.255 36.774 38.000 0.049 0.000 1.087 159 I HN 0.271 nan 8.210 nan 0.000 0.424 160 L N 1.655 122.910 121.223 0.054 0.000 2.012 160 L HA -0.162 4.178 4.340 0.000 0.000 0.210 160 L C 2.625 179.607 176.870 0.186 0.000 1.073 160 L CA 2.227 57.124 54.840 0.094 0.000 0.748 160 L CB -0.838 41.278 42.059 0.095 0.000 0.891 160 L HN 0.195 nan 8.230 nan 0.000 0.431 161 A N -0.453 122.497 122.820 0.216 0.000 1.851 161 A HA -0.197 4.123 4.320 0.000 0.000 0.216 161 A C 2.473 180.154 177.584 0.162 0.000 1.195 161 A CA 2.379 54.578 52.037 0.270 0.000 0.622 161 A CB -1.419 17.685 19.000 0.174 0.000 0.831 161 A HN 0.593 nan 8.150 nan 0.000 0.444 162 A N -0.301 122.602 122.820 0.139 0.000 1.908 162 A HA 0.094 4.414 4.320 0.000 0.000 0.218 162 A C 2.534 180.116 177.584 -0.004 0.000 1.181 162 A CA 2.454 54.562 52.037 0.118 0.000 0.627 162 A CB -1.144 17.967 19.000 0.186 0.000 0.818 162 A HN 1.215 nan 8.150 nan 0.000 0.445 163 A N -1.038 121.793 122.820 0.020 0.000 1.908 163 A HA -0.207 4.113 4.320 0.000 0.000 0.218 163 A C 2.038 179.563 177.584 -0.099 0.000 1.181 163 A CA 2.300 54.319 52.037 -0.030 0.000 0.627 163 A CB -0.851 18.139 19.000 -0.017 0.000 0.818 163 A HN 0.767 nan 8.150 nan 0.000 0.445 164 H N -0.477 118.476 119.070 -0.195 0.000 2.256 164 H HA -0.028 4.528 4.556 0.000 0.000 0.299 164 H C 2.328 177.461 175.328 -0.325 0.000 1.071 164 H CA 2.023 57.896 56.048 -0.291 0.000 1.280 164 H CB -0.040 29.607 29.762 -0.193 0.000 1.370 164 H HN 0.225 nan 8.280 nan 0.000 0.490 165 R N 0.603 120.813 120.500 -0.484 0.000 2.075 165 R HA -0.039 4.301 4.340 0.000 0.000 0.232 165 R C 0.175 176.042 176.300 -0.720 0.000 1.126 165 R CA 0.841 56.469 56.100 -0.786 0.000 0.963 165 R CB -0.916 28.576 30.300 -1.346 0.000 0.858 165 R HN 0.420 nan 8.270 nan 0.000 0.435 166 D N 0.036 120.076 120.400 -0.600 0.000 2.348 166 D HA 0.161 4.801 4.640 0.000 0.000 0.253 166 D C 0.654 176.809 176.300 -0.242 0.000 1.161 166 D CA 0.123 53.986 54.000 -0.229 0.000 0.876 166 D CB 1.486 42.328 40.800 0.070 0.000 1.160 166 D HN 0.102 nan 8.370 nan 0.000 0.459 167 A N 3.809 126.428 122.820 -0.336 0.000 2.014 167 A HA -0.150 4.170 4.320 0.000 0.000 0.218 167 A C 1.159 178.515 177.584 -0.379 0.000 1.163 167 A CA 0.925 52.702 52.037 -0.433 0.000 0.652 167 A CB -0.484 18.154 19.000 -0.604 0.000 0.808 167 A HN 0.666 nan 8.150 nan 0.000 0.449 168 Y N 0.430 120.719 120.300 -0.017 0.000 2.490 168 Y HA 0.253 4.803 4.550 0.000 0.000 0.281 168 Y C 0.711 176.604 175.900 -0.012 0.000 1.174 168 Y CA -0.556 57.539 58.100 -0.009 0.000 1.295 168 Y CB -0.209 38.262 38.460 0.019 0.000 1.062 168 Y HN 0.099 nan 8.280 nan 0.000 0.522 169 S N -0.880 114.868 115.700 0.080 0.000 2.568 169 S HA 0.846 5.316 4.470 0.000 0.000 0.302 169 S C 0.450 175.043 174.600 -0.010 0.000 1.082 169 S CA -0.196 58.034 58.200 0.050 0.000 1.009 169 S CB 2.113 65.351 63.200 0.063 0.000 1.069 169 S HN 0.468 nan 8.310 nan 0.000 0.500 170 G N -0.279 108.517 108.800 -0.007 0.000 2.334 170 G HA2 0.485 4.445 3.960 0.000 0.000 0.249 170 G HA3 0.485 4.445 3.960 0.000 0.000 0.249 170 G C 0.290 175.176 174.900 -0.022 0.000 1.327 170 G CA 0.242 45.322 45.100 -0.034 0.000 0.979 170 G HN 1.775 nan 8.290 nan 0.000 0.471 171 G N -0.814 107.964 108.800 -0.037 0.000 4.886 171 G HA2 0.279 4.239 3.960 0.000 0.000 0.305 171 G HA3 0.279 4.239 3.960 0.000 0.000 0.305 171 G C 0.922 175.819 174.900 -0.006 0.000 1.483 171 G CA 2.090 47.175 45.100 -0.025 0.000 1.029 171 G HN 2.901 nan 8.290 nan 0.000 0.746 172 S N -1.509 114.198 115.700 0.011 0.000 2.587 172 S HA 0.695 5.165 4.470 0.000 0.000 0.269 172 S C -0.950 173.676 174.600 0.043 0.000 1.154 172 S CA -0.014 58.204 58.200 0.029 0.000 0.824 172 S CB 2.099 65.314 63.200 0.025 0.000 1.118 172 S HN 1.502 nan 8.310 nan 0.000 0.462 173 V N 1.642 121.594 119.914 0.063 0.000 2.612 173 V HA 0.540 4.660 4.120 0.000 0.000 0.301 173 V C -0.240 175.875 176.094 0.035 0.000 1.046 173 V CA -0.691 61.656 62.300 0.078 0.000 0.946 173 V CB 1.276 33.176 31.823 0.128 0.000 1.003 173 V HN 0.953 nan 8.190 nan 0.000 0.459 174 N N 3.346 122.091 118.700 0.076 0.000 2.448 174 N HA 0.591 5.331 4.740 0.000 0.000 0.279 174 N C -1.300 174.289 175.510 0.132 0.000 1.025 174 N CA -0.575 52.533 53.050 0.097 0.000 0.898 174 N CB 1.732 40.358 38.487 0.231 0.000 1.303 174 N HN 0.515 nan 8.380 nan 0.000 0.495 175 L N 2.545 123.749 121.223 -0.031 0.000 2.344 175 L HA 0.569 4.909 4.340 0.000 0.000 0.272 175 L C -1.134 175.717 176.870 -0.032 0.000 1.035 175 L CA -0.648 54.220 54.840 0.046 0.000 0.807 175 L CB 0.839 42.934 42.059 0.060 0.000 1.237 175 L HN 0.493 nan 8.230 nan 0.000 0.442 176 Y N -0.031 120.395 120.300 0.210 0.000 2.513 176 Y HA 0.335 4.885 4.550 0.000 0.000 0.340 176 Y C -0.614 175.504 175.900 0.363 0.000 1.055 176 Y CA -0.715 57.568 58.100 0.305 0.000 1.020 176 Y CB 1.793 40.360 38.460 0.178 0.000 1.301 176 Y HN 0.461 nan 8.280 nan 0.000 0.453 177 H N 2.357 121.735 119.070 0.513 0.000 2.589 177 H HA 0.673 5.229 4.556 0.000 0.000 0.335 177 H C -1.717 173.857 175.328 0.410 0.000 1.019 177 H CA -0.865 55.418 56.048 0.392 0.000 1.213 177 H CB 1.365 31.377 29.762 0.416 0.000 1.472 177 H HN 0.501 nan 8.280 nan 0.000 0.508 178 V N 5.911 126.044 119.914 0.364 0.000 2.333 178 V HA 0.189 4.309 4.120 0.000 0.000 0.274 178 V C 0.378 176.566 176.094 0.157 0.000 1.028 178 V CA -0.262 62.205 62.300 0.278 0.000 0.851 178 V CB 1.060 33.087 31.823 0.340 0.000 1.000 178 V HN 0.891 nan 8.190 nan 0.000 0.456 179 T N 0.076 114.650 114.554 0.032 0.000 2.930 179 T HA 0.424 4.774 4.350 0.000 0.000 0.290 179 T C 0.822 175.344 174.700 -0.297 0.000 1.052 179 T CA -0.565 61.476 62.100 -0.097 0.000 1.017 179 T CB 2.038 70.766 68.868 -0.233 0.000 1.137 179 T HN 0.546 nan 8.240 nan 0.000 0.511 180 E N 0.368 119.935 120.200 -1.055 0.000 2.171 180 E HA -0.157 4.193 4.350 0.000 0.000 0.197 180 E C 0.207 176.641 176.600 -0.277 0.000 0.997 180 E CA 1.217 56.989 56.400 -1.047 0.000 0.810 180 E CB 0.008 29.061 29.700 -1.080 0.000 0.738 180 E HN 0.640 nan 8.360 nan 0.000 0.467 184 W N -0.161 121.174 121.300 0.058 0.000 2.303 184 W HA 0.746 5.406 4.660 0.000 0.000 0.334 184 W C -0.941 175.657 176.519 0.131 0.000 1.197 184 W CA -1.150 56.276 57.345 0.135 0.000 1.262 184 W CB 0.522 30.099 29.460 0.196 0.000 1.153 184 W HN 0.359 nan 8.180 nan 0.000 0.596 185 I N 3.332 124.245 120.570 0.572 0.000 2.410 185 I HA 0.115 4.285 4.170 0.000 0.000 0.286 185 I C -0.529 175.796 176.117 0.347 0.000 1.009 185 I CA -1.179 60.333 61.300 0.354 0.000 1.111 185 I CB 0.941 39.022 38.000 0.134 0.000 1.262 185 I HN 0.329 nan 8.210 nan 0.000 0.443 186 Y N 5.811 126.203 120.300 0.153 0.000 2.578 186 Y HA 0.058 4.608 4.550 0.000 0.000 0.339 186 Y C 0.456 176.121 175.900 -0.391 0.000 1.231 186 Y CA 0.523 58.451 58.100 -0.287 0.000 1.461 186 Y CB 0.300 38.627 38.460 -0.222 0.000 1.323 186 Y HN 0.460 nan 8.280 nan 0.000 0.590 187 H N 4.038 122.673 119.070 -0.725 0.000 2.676 187 H HA 0.291 4.847 4.556 0.000 0.000 0.238 187 H C 0.628 175.505 175.328 -0.752 0.000 1.276 187 H CA 0.325 56.077 56.048 -0.493 0.000 0.983 187 H CB 0.063 29.729 29.762 -0.161 0.000 2.000 187 H HN 0.962 nan 8.280 nan 0.000 0.584 188 G N 1.694 109.610 108.800 -1.473 0.000 2.846 188 G HA2 -0.269 3.691 3.960 0.000 0.000 0.660 188 G HA3 -0.269 3.691 3.960 0.000 0.000 0.660 188 G C -0.356 173.939 174.900 -1.010 0.000 1.464 188 G CA -0.441 43.989 45.100 -1.117 0.000 0.891 188 G HN 0.471 nan 8.290 nan 0.000 0.552 189 N N 0.646 118.995 118.700 -0.586 0.000 2.424 189 N HA 0.362 5.103 4.740 0.000 0.000 0.271 189 N C -0.885 174.356 175.510 -0.447 0.000 0.985 189 N CA -0.513 52.320 53.050 -0.363 0.000 0.921 189 N CB 0.482 38.946 38.487 -0.038 0.000 1.149 189 N HN 0.547 nan 8.380 nan 0.000 0.492 190 H N 1.825 120.896 119.070 0.001 0.000 2.595 190 H HA 0.127 4.683 4.556 0.000 0.000 0.313 190 H C -0.768 174.569 175.328 0.015 0.000 1.023 190 H CA -0.596 55.455 56.048 0.005 0.000 1.218 190 H CB 0.821 30.579 29.762 -0.006 0.000 1.403 190 H HN 0.618 nan 8.280 nan 0.000 0.477 191 D N 2.625 123.094 120.400 0.115 0.000 2.434 191 D HA -0.009 4.631 4.640 0.000 0.000 0.252 191 D C 1.128 177.469 176.300 0.068 0.000 1.185 191 D CA -0.199 53.844 54.000 0.072 0.000 0.886 191 D CB 1.127 41.965 40.800 0.062 0.000 1.148 191 D HN 0.185 nan 8.370 nan 0.000 0.483 192 V N 4.357 124.292 119.914 0.035 0.000 2.392 192 V HA -0.171 3.949 4.120 0.000 0.000 0.249 192 V C 2.410 178.494 176.094 -0.017 0.000 1.059 192 V CA 2.060 64.363 62.300 0.004 0.000 1.051 192 V CB -1.084 30.717 31.823 -0.036 0.000 0.658 192 V HN 0.839 nan 8.190 nan 0.000 0.455 193 G N 0.300 109.096 108.800 -0.007 0.000 2.586 193 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 193 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 193 G C 1.435 176.399 174.900 0.107 0.000 1.216 193 G CA 1.302 46.412 45.100 0.018 0.000 0.786 193 G HN 0.577 nan 8.290 nan 0.000 0.583 194 E N -0.238 120.048 120.200 0.142 0.000 2.216 194 E HA 0.058 4.408 4.350 0.000 0.000 0.192 194 E C 2.287 178.983 176.600 0.159 0.000 0.988 194 E CA 0.185 56.707 56.400 0.202 0.000 0.834 194 E CB -0.129 29.660 29.700 0.149 0.000 0.772 194 E HN 0.313 nan 8.360 nan 0.000 0.479 195 L N 0.372 121.653 121.223 0.097 0.000 2.046 195 L HA -0.108 4.232 4.340 0.000 0.000 0.208 195 L C 1.901 178.780 176.870 0.016 0.000 1.077 195 L CA 1.527 56.402 54.840 0.058 0.000 0.747 195 L CB -0.537 41.552 42.059 0.050 0.000 0.896 195 L HN 0.123 nan 8.230 nan 0.000 0.432 196 F N -0.678 119.145 119.950 -0.212 0.000 2.025 196 F HA -0.295 4.232 4.527 0.000 0.000 0.297 196 F C 2.024 177.644 175.800 -0.299 0.000 1.132 196 F CA 2.214 59.953 58.000 -0.436 0.000 1.191 196 F CB -0.767 37.748 39.000 -0.808 0.000 0.963 196 F HN 0.136 nan 8.300 nan 0.000 0.481 197 W N 0.978 122.262 121.300 -0.026 0.000 2.301 197 W HA -0.303 4.357 4.660 0.000 0.000 0.325 197 W C 2.748 179.182 176.519 -0.141 0.000 1.250 197 W CA 1.668 58.957 57.345 -0.093 0.000 1.261 197 W CB -0.785 28.704 29.460 0.048 0.000 1.157 197 W HN 0.005 nan 8.180 nan 0.000 0.473 198 K N 0.542 121.052 120.400 0.182 0.000 2.032 198 K HA -0.287 4.033 4.320 0.000 0.000 0.218 198 K C 1.687 178.302 176.600 0.025 0.000 1.054 198 K CA 2.649 58.988 56.287 0.087 0.000 0.941 198 K CB -0.740 31.803 32.500 0.072 0.000 0.720 198 K HN 0.052 nan 8.250 nan 0.000 0.449 199 V N 1.769 121.672 119.914 -0.018 0.000 2.332 199 V HA -0.264 3.856 4.120 0.000 0.000 0.248 199 V C 2.582 178.651 176.094 -0.041 0.000 1.055 199 V CA 2.127 64.426 62.300 -0.001 0.000 1.038 199 V CB -0.577 31.258 31.823 0.020 0.000 0.651 199 V HN 0.445 nan 8.190 nan 0.000 0.450 200 K N 0.039 120.332 120.400 -0.179 0.000 1.987 200 K HA -0.295 4.025 4.320 0.000 0.000 0.216 200 K C 2.294 178.885 176.600 -0.016 0.000 1.051 200 K CA 2.373 58.578 56.287 -0.137 0.000 0.942 200 K CB -0.286 32.055 32.500 -0.265 0.000 0.722 200 K HN 0.604 nan 8.250 nan 0.000 0.444 201 E N 0.593 120.807 120.200 0.023 0.000 2.013 201 E HA -0.265 4.085 4.350 0.000 0.000 0.202 201 E C 1.872 178.475 176.600 0.006 0.000 1.018 201 E CA 1.968 58.384 56.400 0.028 0.000 0.834 201 E CB -0.066 29.657 29.700 0.037 0.000 0.770 201 E HN 0.353 nan 8.360 nan 0.000 0.459 202 E N -0.004 120.197 120.200 0.001 0.000 2.097 202 E HA -0.247 4.103 4.350 0.000 0.000 0.196 202 E C 2.120 178.704 176.600 -0.027 0.000 1.000 202 E CA 1.548 57.939 56.400 -0.015 0.000 0.804 202 E CB -0.087 29.602 29.700 -0.019 0.000 0.740 202 E HN 0.376 nan 8.360 nan 0.000 0.454 203 E N -0.868 119.322 120.200 -0.017 0.000 2.250 203 E HA -0.035 4.315 4.350 0.000 0.000 0.192 203 E C 1.096 177.677 176.600 -0.032 0.000 0.986 203 E CA 0.652 57.037 56.400 -0.026 0.000 0.849 203 E CB 0.301 30.004 29.700 0.005 0.000 0.797 203 E HN 0.296 nan 8.360 nan 0.000 0.482 204 G N 1.215 110.002 108.800 -0.022 0.000 2.162 204 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 204 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 204 G C 0.365 175.245 174.900 -0.033 0.000 0.976 204 G CA 0.694 45.784 45.100 -0.018 0.000 0.655 204 G HN 0.526 nan 8.290 nan 0.000 0.533 205 S N -1.319 114.339 115.700 -0.070 0.000 2.694 205 S HA 0.715 5.185 4.470 0.000 0.000 0.278 205 S C 0.672 175.218 174.600 -0.091 0.000 1.152 205 S CA 0.268 58.370 58.200 -0.163 0.000 1.010 205 S CB 0.822 63.825 63.200 -0.328 0.000 1.104 205 S HN 1.245 nan 8.310 nan 0.000 0.547 206 F N -0.343 119.553 119.950 -0.089 0.000 3.074 206 F HA -0.176 4.351 4.527 0.000 0.000 0.289 206 F C 1.174 176.968 175.800 -0.009 0.000 0.863 206 F CA 0.563 58.516 58.000 -0.079 0.000 1.121 206 F CB -2.612 36.223 39.000 -0.275 0.000 1.169 206 F HN 0.811 nan 8.300 nan 0.000 0.570 207 N N 0.577 119.340 118.700 0.104 0.000 2.348 207 N HA -0.195 4.546 4.740 0.000 0.000 0.185 207 N C 1.626 177.212 175.510 0.127 0.000 1.019 207 N CA 1.768 54.875 53.050 0.095 0.000 0.880 207 N CB -0.126 38.387 38.487 0.044 0.000 0.965 207 N HN 0.509 nan 8.380 nan 0.000 0.437 208 N N -0.338 118.453 118.700 0.152 0.000 2.062 208 N HA -0.086 4.654 4.740 0.000 0.000 0.191 208 N C -0.299 175.318 175.510 0.178 0.000 1.042 208 N CA 0.807 53.947 53.050 0.150 0.000 0.845 208 N CB -0.316 38.266 38.487 0.159 0.000 1.024 208 N HN -0.009 nan 8.380 nan 0.000 0.424 209 V N 1.216 121.277 119.914 0.244 0.000 2.953 209 V HA -0.082 4.038 4.120 0.000 0.000 0.304 209 V C 0.470 176.716 176.094 0.254 0.000 1.138 209 V CA 0.188 62.639 62.300 0.252 0.000 1.266 209 V CB 0.093 32.106 31.823 0.317 0.000 0.923 209 V HN 0.156 nan 8.190 nan 0.000 0.505 210 I N 2.759 123.475 120.570 0.243 0.000 2.377 210 I HA 0.768 4.938 4.170 0.000 0.000 0.293 210 I C 0.595 176.879 176.117 0.278 0.000 0.987 210 I CA 0.758 62.185 61.300 0.212 0.000 1.185 210 I CB 1.317 39.397 38.000 0.132 0.000 1.341 210 I HN 0.839 nan 8.210 nan 0.000 0.455 211 G N 0.000 108.922 108.800 0.203 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 211 G CA 0.000 45.125 45.100 0.041 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925