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 3i75_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLEESGAE LVRPGASVTL ScAASGYTFT DFEIHWVKQP PVGGLEWIGT DATA SEQUENCE LDPETGGTAY NQNFKGRATL TADKSSSTAY MELRSLTSED SAVYYcTRWG DATA SEQUENCE KKFYYYGTSY AMDYWGQGTS VTVSSAKTTP PSVYPLAPGX XATNSMVTLG DATA SEQUENCE cLVKGYFPEP VTVTWNSGSL SGGVHTFPAV LQSDLYTLSS SVTVPSSTWP DATA SEQUENCE SETVTcNVAH PASSTKVDKK IVPRD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.518 176.600 -0.137 0.000 1.382 1 E CA 0.000 56.357 56.400 -0.072 0.000 0.976 1 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 2 V N 4.002 123.750 119.914 -0.276 0.000 2.493 2 V HA 0.090 4.210 4.120 -0.000 0.000 0.292 2 V C 0.025 175.914 176.094 -0.342 0.000 1.016 2 V CA 1.107 63.140 62.300 -0.446 0.000 1.097 2 V CB 0.351 31.501 31.823 -1.121 0.000 0.947 2 V HN 0.158 nan 8.190 nan 0.000 0.479 3 K N 4.972 125.283 120.400 -0.149 0.000 2.422 3 K HA 0.648 4.968 4.320 -0.000 0.000 0.251 3 K C -1.687 174.907 176.600 -0.010 0.000 0.933 3 K CA -1.032 55.219 56.287 -0.060 0.000 0.798 3 K CB 2.523 34.999 32.500 -0.039 0.000 1.238 3 K HN 0.265 nan 8.250 nan 0.000 0.428 4 L N 2.553 123.787 121.223 0.017 0.000 2.372 4 L HA 0.292 4.632 4.340 -0.000 0.000 0.273 4 L C -0.914 175.969 176.870 0.022 0.000 0.989 4 L CA -0.448 54.403 54.840 0.017 0.000 0.841 4 L CB 1.375 43.446 42.059 0.021 0.000 1.225 4 L HN 0.585 nan 8.230 nan 0.000 0.414 5 E N 3.107 123.305 120.200 -0.003 0.000 2.145 5 E HA 0.407 4.757 4.350 -0.000 0.000 0.262 5 E C -0.917 175.692 176.600 0.015 0.000 0.883 5 E CA -0.274 56.131 56.400 0.008 0.000 0.748 5 E CB 0.928 30.621 29.700 -0.010 0.000 1.140 5 E HN 0.497 nan 8.360 nan 0.000 0.417 6 E N 2.038 122.265 120.200 0.044 0.000 2.283 6 E HA 0.325 4.674 4.350 -0.000 0.000 0.271 6 E C -0.165 176.475 176.600 0.066 0.000 1.031 6 E CA -0.688 55.753 56.400 0.069 0.000 0.868 6 E CB 1.099 30.859 29.700 0.100 0.000 1.094 6 E HN 0.718 nan 8.360 nan 0.000 0.401 7 S N 0.546 116.298 115.700 0.087 0.000 2.587 7 S HA 0.208 4.678 4.470 -0.000 0.000 0.260 7 S C 0.611 175.244 174.600 0.055 0.000 1.353 7 S CA -0.541 57.701 58.200 0.071 0.000 0.995 7 S CB 0.767 64.021 63.200 0.090 0.000 0.912 7 S HN 0.586 nan 8.310 nan 0.000 0.568 8 G N -0.386 108.434 108.800 0.033 0.000 2.580 8 G HA2 0.558 4.518 3.960 -0.000 0.000 0.278 8 G HA3 0.558 4.518 3.960 -0.000 0.000 0.278 8 G C 0.148 175.055 174.900 0.011 0.000 1.212 8 G CA -0.648 44.460 45.100 0.013 0.000 0.939 8 G HN 1.223 nan 8.290 nan 0.000 0.513 9 A N -0.113 122.701 122.820 -0.010 0.000 2.520 9 A HA 0.462 4.782 4.320 -0.000 0.000 0.235 9 A C 0.234 177.813 177.584 -0.009 0.000 1.065 9 A CA 0.301 52.331 52.037 -0.012 0.000 0.764 9 A CB 0.213 19.186 19.000 -0.044 0.000 1.002 9 A HN 0.508 nan 8.150 nan 0.000 0.502 10 E N 0.459 120.662 120.200 0.006 0.000 2.234 10 E HA 0.417 4.766 4.350 -0.000 0.000 0.266 10 E C -1.580 175.033 176.600 0.021 0.000 0.877 10 E CA -0.729 55.679 56.400 0.013 0.000 0.758 10 E CB 1.999 31.711 29.700 0.020 0.000 1.170 10 E HN 0.492 nan 8.360 nan 0.000 0.415 11 L N 3.524 124.764 121.223 0.029 0.000 2.287 11 L HA 0.475 4.815 4.340 -0.000 0.000 0.287 11 L C -1.049 175.865 176.870 0.073 0.000 1.022 11 L CA -0.769 54.109 54.840 0.063 0.000 0.814 11 L CB 1.478 43.591 42.059 0.091 0.000 1.217 11 L HN 0.289 nan 8.230 nan 0.000 0.420 12 V N 5.909 125.874 119.914 0.085 0.000 2.656 12 V HA 0.684 4.804 4.120 -0.000 0.000 0.307 12 V C -0.471 175.669 176.094 0.077 0.000 1.051 12 V CA -0.763 61.577 62.300 0.067 0.000 0.893 12 V CB 1.741 33.588 31.823 0.040 0.000 0.999 12 V HN 0.822 nan 8.190 nan 0.000 0.426 13 R N 5.312 125.847 120.500 0.059 0.000 2.539 13 R HA 0.429 4.768 4.340 -0.000 0.000 0.275 13 R C -2.585 173.741 176.300 0.043 0.000 1.077 13 R CA -2.677 53.455 56.100 0.054 0.000 1.097 13 R CB -0.281 30.042 30.300 0.038 0.000 1.018 13 R HN 0.556 nan 8.270 nan 0.000 0.483 14 P HA 0.047 nan 4.420 nan 0.000 0.264 14 P C 0.636 177.948 177.300 0.020 0.000 1.193 14 P CA 0.879 63.999 63.100 0.033 0.000 0.763 14 P CB 0.455 32.172 31.700 0.029 0.000 0.810 15 G N 1.508 110.318 108.800 0.016 0.000 2.217 15 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.246 15 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.246 15 G C 0.417 175.318 174.900 0.002 0.000 0.990 15 G CA 0.077 45.181 45.100 0.007 0.000 0.627 15 G HN 0.852 nan 8.290 nan 0.000 0.522 16 A N -0.398 122.425 122.820 0.006 0.000 2.247 16 A HA 0.937 5.256 4.320 -0.000 0.000 0.313 16 A C 0.486 178.065 177.584 -0.008 0.000 1.109 16 A CA 0.718 52.754 52.037 -0.001 0.000 0.890 16 A CB 1.126 20.130 19.000 0.006 0.000 1.239 16 A HN 1.081 nan 8.150 nan 0.000 0.506 17 S N -2.058 113.630 115.700 -0.019 0.000 2.634 17 S HA 0.750 5.220 4.470 -0.000 0.000 0.296 17 S C -1.019 173.557 174.600 -0.040 0.000 1.104 17 S CA -0.491 57.688 58.200 -0.035 0.000 0.920 17 S CB 1.704 64.877 63.200 -0.045 0.000 1.111 17 S HN 1.336 nan 8.310 nan 0.000 0.493 18 V N 0.771 120.647 119.914 -0.062 0.000 3.178 18 V HA 0.698 4.818 4.120 -0.000 0.000 0.302 18 V C -1.543 174.494 176.094 -0.094 0.000 1.262 18 V CA -0.288 61.973 62.300 -0.064 0.000 1.030 18 V CB 2.562 34.355 31.823 -0.050 0.000 1.074 18 V HN 0.920 nan 8.190 nan 0.000 0.438 19 T N 5.961 120.471 114.554 -0.072 0.000 2.809 19 T HA 0.619 4.969 4.350 -0.000 0.000 0.284 19 T C -0.674 174.018 174.700 -0.012 0.000 0.992 19 T CA -0.246 61.812 62.100 -0.071 0.000 0.957 19 T CB 0.890 69.714 68.868 -0.072 0.000 0.942 19 T HN 0.533 nan 8.240 nan 0.000 0.439 20 L N 2.777 123.979 121.223 -0.036 0.000 2.344 20 L HA 0.787 5.126 4.340 -0.000 0.000 0.272 20 L C 0.559 177.563 176.870 0.223 0.000 1.035 20 L CA -0.890 53.984 54.840 0.057 0.000 0.807 20 L CB 1.601 43.656 42.059 -0.006 0.000 1.237 20 L HN 0.682 nan 8.230 nan 0.000 0.442 21 S N 0.329 116.196 115.700 0.279 0.000 2.568 21 S HA 0.626 5.096 4.470 -0.000 0.000 0.293 21 S C -0.962 173.754 174.600 0.193 0.000 1.089 21 S CA -0.783 57.548 58.200 0.219 0.000 0.945 21 S CB 1.996 65.307 63.200 0.185 0.000 1.077 21 S HN 0.755 nan 8.310 nan 0.000 0.485 22 c N 2.776 121.412 118.600 0.061 0.000 2.571 22 c HA 0.808 5.377 4.570 -0.000 0.000 0.343 22 c C 0.043 174.070 174.090 -0.105 0.000 1.082 22 c CA -0.039 56.281 56.329 -0.015 0.000 1.339 22 c CB -0.407 42.029 42.510 -0.123 0.000 1.893 22 c HN 1.224 nan 8.230 nan 0.000 0.445 23 A N 4.792 127.548 122.820 -0.107 0.000 2.260 23 A HA 0.793 5.113 4.320 -0.000 0.000 0.308 23 A C 0.317 177.804 177.584 -0.161 0.000 1.254 23 A CA 0.160 52.092 52.037 -0.174 0.000 0.874 23 A CB 0.555 19.472 19.000 -0.138 0.000 1.153 23 A HN 1.777 nan 8.150 nan 0.000 0.527 24 A N 2.618 125.286 122.820 -0.254 0.000 2.303 24 A HA 0.819 5.139 4.320 -0.000 0.000 0.317 24 A C 0.410 177.823 177.584 -0.286 0.000 1.149 24 A CA 0.191 52.121 52.037 -0.178 0.000 0.822 24 A CB 0.532 19.440 19.000 -0.153 0.000 1.131 24 A HN 2.004 nan 8.150 nan 0.000 0.493 25 S N -0.135 115.448 115.700 -0.195 0.000 2.607 25 S HA 0.736 5.206 4.470 -0.000 0.000 0.273 25 S C 0.340 174.854 174.600 -0.145 0.000 1.148 25 S CA 0.115 58.184 58.200 -0.219 0.000 0.833 25 S CB 1.156 64.267 63.200 -0.149 0.000 1.130 25 S HN 2.606 nan 8.310 nan 0.000 0.470 26 G N -0.009 108.705 108.800 -0.144 0.000 2.141 26 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.242 26 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.242 26 G C -0.307 174.588 174.900 -0.008 0.000 0.982 26 G CA 0.887 45.942 45.100 -0.076 0.000 0.662 26 G HN 2.190 nan 8.290 nan 0.000 0.527 27 Y N -2.907 117.293 120.300 -0.168 0.000 2.741 27 Y HA 0.663 5.213 4.550 -0.000 0.000 0.339 27 Y C -0.128 175.748 175.900 -0.041 0.000 1.226 27 Y CA -0.895 57.113 58.100 -0.154 0.000 1.072 27 Y CB 0.213 38.453 38.460 -0.366 0.000 1.331 27 Y HN 0.182 nan 8.280 nan 0.000 0.453 28 T N 3.833 118.456 114.554 0.115 0.000 2.750 28 T HA 0.061 4.411 4.350 -0.000 0.000 0.286 28 T C 0.606 175.397 174.700 0.151 0.000 0.911 28 T CA 0.037 62.196 62.100 0.099 0.000 1.130 28 T CB -0.198 68.781 68.868 0.185 0.000 0.873 28 T HN 0.600 nan 8.240 nan 0.000 0.536 29 F N 4.125 123.918 119.950 -0.261 0.000 2.091 29 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 29 F C 2.604 178.479 175.800 0.126 0.000 1.103 29 F CA 2.188 60.073 58.000 -0.192 0.000 1.228 29 F CB -0.798 38.087 39.000 -0.193 0.000 0.984 29 F HN 0.608 nan 8.300 nan 0.000 0.477 30 T N -3.338 111.267 114.554 0.085 0.000 3.160 30 T HA -0.024 4.326 4.350 -0.000 0.000 0.257 30 T C 1.163 175.885 174.700 0.036 0.000 1.147 30 T CA 0.850 62.930 62.100 -0.034 0.000 1.064 30 T CB -0.430 68.448 68.868 0.016 0.000 0.949 30 T HN 0.115 nan 8.240 nan 0.000 0.526 31 D N 0.228 120.723 120.400 0.157 0.000 2.340 31 D HA 0.251 4.891 4.640 -0.000 0.000 0.220 31 D C -0.615 175.562 176.300 -0.206 0.000 1.039 31 D CA 0.167 54.175 54.000 0.013 0.000 0.866 31 D CB 0.026 40.827 40.800 0.002 0.000 0.913 31 D HN 0.434 nan 8.370 nan 0.000 0.523 32 F N 0.617 120.592 119.950 0.042 0.000 2.556 32 F HA 0.299 4.826 4.527 -0.000 0.000 0.314 32 F C 0.604 176.416 175.800 0.020 0.000 1.106 32 F CA -1.206 56.817 58.000 0.038 0.000 0.911 32 F CB 1.478 40.479 39.000 0.002 0.000 1.190 32 F HN -0.371 nan 8.300 nan 0.000 0.448 33 E N 2.741 123.096 120.200 0.257 0.000 2.404 33 E HA 0.271 4.621 4.350 -0.000 0.000 0.261 33 E C -0.705 176.043 176.600 0.248 0.000 1.074 33 E CA -0.217 56.332 56.400 0.249 0.000 0.917 33 E CB 0.843 30.776 29.700 0.390 0.000 0.965 33 E HN 0.258 nan 8.360 nan 0.000 0.433 34 I N 2.737 123.418 120.570 0.185 0.000 2.339 34 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 34 I C 0.022 176.251 176.117 0.187 0.000 0.994 34 I CA -0.195 61.166 61.300 0.103 0.000 1.191 34 I CB 0.604 38.625 38.000 0.035 0.000 1.343 34 I HN 0.461 nan 8.210 nan 0.000 0.458 35 H N 4.684 123.668 119.070 -0.142 0.000 2.479 35 H HA 0.317 4.873 4.556 -0.000 0.000 0.335 35 H C -1.205 173.919 175.328 -0.340 0.000 1.142 35 H CA -0.605 55.346 56.048 -0.163 0.000 1.234 35 H CB 1.823 31.580 29.762 -0.009 0.000 1.503 35 H HN 0.461 nan 8.280 nan 0.000 0.510 36 W N 1.480 122.650 121.300 -0.217 0.000 2.689 36 W HA 0.499 5.159 4.660 -0.000 0.000 0.340 36 W C -1.014 175.386 176.519 -0.198 0.000 1.060 36 W CA -0.501 56.754 57.345 -0.149 0.000 1.218 36 W CB 1.558 30.927 29.460 -0.150 0.000 1.410 36 W HN 0.170 nan 8.180 nan 0.000 0.528 37 V N 2.339 122.419 119.914 0.277 0.000 2.733 37 V HA 0.375 4.495 4.120 -0.000 0.000 0.306 37 V C -0.564 175.725 176.094 0.325 0.000 1.084 37 V CA -1.592 60.878 62.300 0.283 0.000 0.905 37 V CB 1.760 33.854 31.823 0.453 0.000 1.010 37 V HN 0.454 nan 8.190 nan 0.000 0.424 38 K N 3.280 123.783 120.400 0.172 0.000 2.159 38 K HA 0.579 4.899 4.320 -0.000 0.000 0.266 38 K C -0.629 175.999 176.600 0.047 0.000 0.975 38 K CA -0.547 55.716 56.287 -0.041 0.000 0.865 38 K CB 1.524 33.998 32.500 -0.044 0.000 1.087 38 K HN 0.782 nan 8.250 nan 0.000 0.446 39 Q N 6.163 125.930 119.800 -0.055 0.000 2.464 39 Q HA 0.335 4.675 4.340 -0.000 0.000 0.256 39 Q C -2.453 173.525 176.000 -0.037 0.000 1.020 39 Q CA -2.240 53.589 55.803 0.044 0.000 0.716 39 Q CB 1.398 30.227 28.738 0.151 0.000 1.230 39 Q HN 0.390 nan 8.270 nan 0.000 0.494 40 P HA 0.128 nan 4.420 nan 0.000 0.272 40 P C -2.187 175.126 177.300 0.021 0.000 1.240 40 P CA -1.019 62.083 63.100 0.004 0.000 0.791 40 P CB 0.247 31.975 31.700 0.047 0.000 0.978 41 P HA -0.087 nan 4.420 nan 0.000 0.215 41 P C 0.013 177.341 177.300 0.046 0.000 1.153 41 P CA 1.374 64.500 63.100 0.043 0.000 0.853 41 P CB 0.174 31.909 31.700 0.058 0.000 0.788 42 V N -1.593 118.349 119.914 0.047 0.000 2.638 42 V HA 0.686 4.806 4.120 -0.000 0.000 0.306 42 V C 0.251 176.373 176.094 0.048 0.000 1.052 42 V CA 0.110 62.438 62.300 0.046 0.000 0.885 42 V CB 1.108 32.958 31.823 0.045 0.000 0.999 42 V HN 0.484 nan 8.190 nan 0.000 0.424 43 G N 3.659 112.487 108.800 0.047 0.000 2.661 43 G HA2 0.324 4.283 3.960 -0.000 0.000 0.685 43 G HA3 0.324 4.283 3.960 -0.000 0.000 0.685 43 G C -0.039 174.898 174.900 0.062 0.000 1.298 43 G CA -0.249 44.883 45.100 0.053 0.000 0.855 43 G HN 1.374 nan 8.290 nan 0.000 0.560 44 G N -1.387 107.457 108.800 0.073 0.000 2.521 44 G HA2 0.718 4.677 3.960 -0.000 0.000 0.323 44 G HA3 0.718 4.677 3.960 -0.000 0.000 0.323 44 G C 0.418 175.387 174.900 0.114 0.000 1.211 44 G CA -0.930 44.220 45.100 0.083 0.000 0.979 44 G HN 1.069 nan 8.290 nan 0.000 0.490 45 L N 0.423 121.723 121.223 0.129 0.000 2.578 45 L HA 0.113 4.453 4.340 -0.000 0.000 0.279 45 L C 0.270 177.271 176.870 0.218 0.000 1.227 45 L CA 0.717 55.666 54.840 0.182 0.000 0.900 45 L CB 0.124 42.299 42.059 0.193 0.000 1.144 45 L HN 0.492 nan 8.230 nan 0.000 0.496 46 E N 2.382 122.734 120.200 0.253 0.000 2.210 46 E HA 0.163 4.513 4.350 -0.000 0.000 0.266 46 E C -1.383 175.419 176.600 0.337 0.000 0.883 46 E CA -0.743 55.845 56.400 0.313 0.000 0.761 46 E CB 1.833 31.754 29.700 0.368 0.000 1.156 46 E HN 0.412 nan 8.360 nan 0.000 0.412 47 W N 4.586 125.987 121.300 0.168 0.000 2.311 47 W HA 0.247 4.907 4.660 -0.000 0.000 0.310 47 W C 0.046 176.592 176.519 0.045 0.000 1.274 47 W CA -0.033 57.376 57.345 0.108 0.000 1.215 47 W CB 0.425 29.937 29.460 0.086 0.000 1.227 47 W HN 0.648 nan 8.180 nan 0.000 0.523 48 I N 4.202 124.455 120.570 -0.528 0.000 2.512 48 I HA 0.345 4.514 4.170 -0.000 0.000 0.247 48 I C 1.404 177.074 176.117 -0.744 0.000 1.094 48 I CA 0.850 61.725 61.300 -0.707 0.000 1.427 48 I CB -0.398 37.175 38.000 -0.712 0.000 1.149 48 I HN 0.527 nan 8.210 nan 0.000 0.438 49 G N -0.632 107.365 108.800 -1.339 0.000 2.349 49 G HA2 0.386 4.346 3.960 -0.000 0.000 0.294 49 G HA3 0.386 4.346 3.960 -0.000 0.000 0.294 49 G C -1.494 172.727 174.900 -1.133 0.000 1.380 49 G CA -0.296 43.991 45.100 -1.356 0.000 0.811 49 G HN -0.084 nan 8.290 nan 0.000 0.519 50 T N -0.990 113.115 114.554 -0.748 0.000 2.893 50 T HA 0.691 5.041 4.350 -0.000 0.000 0.291 50 T C -1.584 172.966 174.700 -0.250 0.000 1.028 50 T CA -0.445 61.377 62.100 -0.462 0.000 0.995 50 T CB 1.469 70.031 68.868 -0.510 0.000 1.051 50 T HN 1.300 nan 8.240 nan 0.000 0.470 51 L N 3.604 124.791 121.223 -0.059 0.000 2.410 51 L HA 0.708 5.048 4.340 -0.000 0.000 0.270 51 L C -1.346 175.541 176.870 0.028 0.000 0.983 51 L CA -0.468 54.367 54.840 -0.010 0.000 0.822 51 L CB 2.141 44.241 42.059 0.069 0.000 1.285 51 L HN 0.615 nan 8.230 nan 0.000 0.409 52 D N 6.183 126.588 120.400 0.010 0.000 2.443 52 D HA 0.416 5.056 4.640 -0.000 0.000 0.221 52 D C -1.977 174.303 176.300 -0.032 0.000 1.097 52 D CA -2.308 51.693 54.000 0.001 0.000 0.865 52 D CB 1.761 42.570 40.800 0.015 0.000 1.034 52 D HN 0.364 nan 8.370 nan 0.000 0.511 53 P HA -0.104 nan 4.420 nan 0.000 0.223 53 P C 1.025 178.285 177.300 -0.066 0.000 1.151 53 P CA 0.553 63.567 63.100 -0.144 0.000 0.787 53 P CB 0.531 31.910 31.700 -0.534 0.000 0.788 54 E N 0.606 120.770 120.200 -0.060 0.000 2.110 54 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 54 E C 1.615 178.222 176.600 0.012 0.000 0.988 54 E CA 2.148 58.542 56.400 -0.010 0.000 0.804 54 E CB -0.909 28.786 29.700 -0.009 0.000 0.745 54 E HN 0.308 nan 8.360 nan 0.000 0.458 55 T N -5.328 109.232 114.554 0.010 0.000 2.975 55 T HA 0.378 4.728 4.350 -0.000 0.000 0.257 55 T C 1.442 176.158 174.700 0.027 0.000 1.003 55 T CA 0.454 62.566 62.100 0.019 0.000 0.932 55 T CB 0.569 69.446 68.868 0.015 0.000 1.087 55 T HN 0.280 nan 8.240 nan 0.000 0.512 56 G N 1.088 109.906 108.800 0.030 0.000 2.176 56 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.253 56 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.253 56 G C 0.476 175.396 174.900 0.033 0.000 0.979 56 G CA -0.180 44.944 45.100 0.041 0.000 0.641 56 G HN 1.059 nan 8.290 nan 0.000 0.530 57 G N 0.374 109.186 108.800 0.020 0.000 2.398 57 G HA2 0.624 4.583 3.960 -0.000 0.000 0.246 57 G HA3 0.624 4.583 3.960 -0.000 0.000 0.246 57 G C 0.349 175.242 174.900 -0.013 0.000 1.289 57 G CA 1.191 46.298 45.100 0.012 0.000 0.869 57 G HN 1.442 nan 8.290 nan 0.000 0.543 58 T N -1.449 113.088 114.554 -0.028 0.000 2.906 58 T HA 0.822 5.172 4.350 -0.000 0.000 0.295 58 T C -0.442 174.162 174.700 -0.161 0.000 1.075 58 T CA -0.385 61.626 62.100 -0.149 0.000 1.005 58 T CB 2.309 71.080 68.868 -0.161 0.000 1.136 58 T HN 1.572 nan 8.240 nan 0.000 0.498 59 A N 1.056 123.669 122.820 -0.345 0.000 2.549 59 A HA 0.784 5.103 4.320 -0.000 0.000 0.297 59 A C -2.092 175.237 177.584 -0.426 0.000 1.061 59 A CA -0.991 50.934 52.037 -0.188 0.000 0.690 59 A CB 1.223 20.215 19.000 -0.013 0.000 1.287 59 A HN 0.813 nan 8.150 nan 0.000 0.402 60 Y N 0.250 120.597 120.300 0.079 0.000 2.512 60 Y HA 0.464 5.013 4.550 -0.000 0.000 0.348 60 Y C 0.373 176.405 175.900 0.220 0.000 0.990 60 Y CA -0.812 57.330 58.100 0.069 0.000 1.033 60 Y CB 1.834 40.331 38.460 0.063 0.000 1.259 60 Y HN 0.903 nan 8.280 nan 0.000 0.461 61 N N 1.636 120.618 118.700 0.470 0.000 2.407 61 N HA -0.070 4.670 4.740 -0.000 0.000 0.250 61 N C 0.985 176.710 175.510 0.358 0.000 1.236 61 N CA 0.379 53.706 53.050 0.461 0.000 0.879 61 N CB 0.861 39.695 38.487 0.578 0.000 1.088 61 N HN 0.821 nan 8.380 nan 0.000 0.450 62 Q N 1.925 121.861 119.800 0.227 0.000 2.152 62 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 62 Q C 0.538 176.569 176.000 0.053 0.000 0.985 62 Q CA 1.496 57.375 55.803 0.126 0.000 0.863 62 Q CB -0.053 28.733 28.738 0.081 0.000 0.904 62 Q HN 0.688 nan 8.270 nan 0.000 0.422 63 N N -0.551 118.151 118.700 0.002 0.000 2.453 63 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 63 N C 0.626 175.905 175.510 -0.384 0.000 1.041 63 N CA 0.944 53.864 53.050 -0.216 0.000 0.900 63 N CB -0.039 38.240 38.487 -0.346 0.000 0.961 63 N HN 0.248 nan 8.380 nan 0.000 0.443 64 F N 0.420 120.404 119.950 0.056 0.000 2.678 64 F HA 0.275 4.802 4.527 -0.000 0.000 0.305 64 F C 0.880 176.614 175.800 -0.110 0.000 1.090 64 F CA -0.340 57.668 58.000 0.013 0.000 1.272 64 F CB 0.347 39.391 39.000 0.073 0.000 1.060 64 F HN -0.318 nan 8.300 nan 0.000 0.576 65 K N 0.403 120.808 120.400 0.008 0.000 2.379 65 K HA 0.367 4.687 4.320 -0.000 0.000 0.284 65 K C 1.110 177.622 176.600 -0.147 0.000 1.044 65 K CA 0.875 57.059 56.287 -0.173 0.000 0.974 65 K CB 0.424 32.878 32.500 -0.075 0.000 0.962 65 K HN 0.340 nan 8.250 nan 0.000 0.474 66 G N 2.752 111.428 108.800 -0.207 0.000 2.217 66 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 66 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 66 G C 0.896 175.730 174.900 -0.110 0.000 0.990 66 G CA 0.519 45.539 45.100 -0.133 0.000 0.627 66 G HN 0.604 nan 8.290 nan 0.000 0.522 67 R N 0.671 121.112 120.500 -0.099 0.000 2.167 67 R HA 0.720 5.060 4.340 -0.000 0.000 0.195 67 R C 1.253 177.515 176.300 -0.063 0.000 1.027 67 R CA 1.740 57.817 56.100 -0.039 0.000 1.114 67 R CB -0.125 30.203 30.300 0.046 0.000 1.075 67 R HN 0.972 nan 8.270 nan 0.000 0.538 68 A N 0.042 122.811 122.820 -0.084 0.000 2.324 68 A HA 0.691 5.010 4.320 -0.000 0.000 0.330 68 A C -1.052 176.432 177.584 -0.168 0.000 1.165 68 A CA -0.361 51.603 52.037 -0.121 0.000 0.813 68 A CB 1.293 20.261 19.000 -0.054 0.000 1.197 68 A HN 0.240 nan 8.150 nan 0.000 0.484 69 T N 2.932 117.421 114.554 -0.107 0.000 2.881 69 T HA 0.485 4.835 4.350 -0.000 0.000 0.291 69 T C -0.606 174.097 174.700 0.006 0.000 0.990 69 T CA -0.216 61.878 62.100 -0.009 0.000 0.976 69 T CB 0.622 69.460 68.868 -0.051 0.000 0.970 69 T HN 0.474 nan 8.240 nan 0.000 0.438 70 L N 4.238 125.532 121.223 0.118 0.000 2.275 70 L HA 0.685 5.025 4.340 -0.000 0.000 0.288 70 L C 0.804 177.740 176.870 0.108 0.000 1.046 70 L CA -0.625 54.243 54.840 0.046 0.000 0.805 70 L CB 1.082 43.149 42.059 0.013 0.000 1.193 70 L HN 0.779 nan 8.230 nan 0.000 0.426 71 T N -0.035 114.614 114.554 0.157 0.000 2.804 71 T HA 0.926 5.276 4.350 -0.000 0.000 0.290 71 T C -0.697 174.189 174.700 0.310 0.000 1.099 71 T CA -0.805 61.417 62.100 0.203 0.000 1.011 71 T CB 2.437 71.412 68.868 0.178 0.000 1.291 71 T HN 0.706 nan 8.240 nan 0.000 0.523 72 A N 0.131 123.137 122.820 0.309 0.000 2.606 72 A HA 0.704 5.023 4.320 -0.000 0.000 0.293 72 A C -1.939 175.850 177.584 0.341 0.000 1.082 72 A CA -0.685 51.565 52.037 0.354 0.000 0.685 72 A CB 1.856 21.053 19.000 0.328 0.000 1.284 72 A HN 0.851 nan 8.150 nan 0.000 0.408 73 D N 0.751 121.355 120.400 0.340 0.000 2.453 73 D HA 0.331 4.971 4.640 -0.000 0.000 0.238 73 D C 0.587 177.008 176.300 0.200 0.000 1.088 73 D CA -0.350 53.801 54.000 0.251 0.000 0.854 73 D CB 1.167 42.139 40.800 0.288 0.000 1.076 73 D HN 0.487 nan 8.370 nan 0.000 0.533 74 K N 1.088 121.620 120.400 0.219 0.000 2.147 74 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 74 K C 1.946 178.589 176.600 0.071 0.000 1.049 74 K CA 1.379 57.799 56.287 0.221 0.000 0.936 74 K CB 0.064 32.681 32.500 0.194 0.000 0.722 74 K HN 0.428 nan 8.250 nan 0.000 0.446 75 S N 1.141 116.869 115.700 0.046 0.000 2.356 75 S HA -0.150 4.319 4.470 -0.000 0.000 0.223 75 S C 2.054 176.625 174.600 -0.048 0.000 1.032 75 S CA 1.550 59.754 58.200 0.006 0.000 1.005 75 S CB -0.451 62.760 63.200 0.018 0.000 0.867 75 S HN 0.313 nan 8.310 nan 0.000 0.449 76 S N 0.229 115.893 115.700 -0.061 0.000 2.593 76 S HA 0.307 4.777 4.470 -0.000 0.000 0.217 76 S C 0.684 175.111 174.600 -0.289 0.000 0.966 76 S CA 0.301 58.428 58.200 -0.122 0.000 0.914 76 S CB -0.496 62.670 63.200 -0.055 0.000 0.776 76 S HN 0.464 nan 8.310 nan 0.000 0.523 77 S N 0.910 116.344 115.700 -0.443 0.000 3.581 77 S HA -0.127 4.342 4.470 -0.000 0.000 0.354 77 S C -0.078 173.777 174.600 -1.241 0.000 1.059 77 S CA 1.013 58.534 58.200 -1.131 0.000 1.060 77 S CB -1.966 60.725 63.200 -0.850 0.000 0.908 77 S HN 0.789 nan 8.310 nan 0.000 0.475 78 T N 1.551 115.698 114.554 -0.678 0.000 2.812 78 T HA 0.688 5.038 4.350 -0.000 0.000 0.282 78 T C 0.040 174.567 174.700 -0.289 0.000 0.990 78 T CA 0.135 61.964 62.100 -0.451 0.000 0.960 78 T CB 1.763 70.384 68.868 -0.412 0.000 0.948 78 T HN 0.493 nan 8.240 nan 0.000 0.438 79 A N 3.173 125.909 122.820 -0.140 0.000 2.306 79 A HA 0.819 5.139 4.320 -0.000 0.000 0.314 79 A C -1.391 176.138 177.584 -0.090 0.000 1.164 79 A CA -0.511 51.578 52.037 0.086 0.000 0.822 79 A CB 0.438 19.639 19.000 0.334 0.000 1.130 79 A HN 0.790 nan 8.150 nan 0.000 0.496 80 Y N -0.012 120.485 120.300 0.328 0.000 2.536 80 Y HA 0.668 5.218 4.550 -0.000 0.000 0.347 80 Y C -0.004 175.807 175.900 -0.149 0.000 1.000 80 Y CA -0.772 57.411 58.100 0.138 0.000 1.051 80 Y CB 2.363 40.853 38.460 0.050 0.000 1.259 80 Y HN 0.675 nan 8.280 nan 0.000 0.468 81 M N 2.712 122.118 119.600 -0.323 0.000 2.124 81 M HA 0.331 4.811 4.480 -0.000 0.000 0.280 81 M C -1.499 174.567 176.300 -0.390 0.000 0.954 81 M CA -0.360 54.536 55.300 -0.673 0.000 0.958 81 M CB 1.255 32.917 32.600 -1.564 0.000 1.611 81 M HN 0.811 nan 8.290 nan 0.000 0.449 82 E N 5.366 125.414 120.200 -0.253 0.000 2.200 82 E HA 0.414 4.764 4.350 -0.000 0.000 0.283 82 E C -1.690 174.784 176.600 -0.211 0.000 1.015 82 E CA -0.464 55.822 56.400 -0.191 0.000 0.819 82 E CB 1.011 30.635 29.700 -0.128 0.000 1.081 82 E HN 0.764 nan 8.360 nan 0.000 0.397 83 L N 5.381 126.479 121.223 -0.208 0.000 2.276 83 L HA 0.473 4.813 4.340 -0.000 0.000 0.286 83 L C 0.049 176.853 176.870 -0.110 0.000 1.024 83 L CA -0.590 54.140 54.840 -0.183 0.000 0.826 83 L CB 1.295 43.202 42.059 -0.253 0.000 1.211 83 L HN 0.442 nan 8.230 nan 0.000 0.422 84 R N 2.462 122.914 120.500 -0.081 0.000 2.393 84 R HA 0.385 4.725 4.340 -0.000 0.000 0.310 84 R C -0.011 176.267 176.300 -0.038 0.000 0.968 84 R CA -0.160 55.904 56.100 -0.060 0.000 0.867 84 R CB 1.429 31.690 30.300 -0.065 0.000 1.124 84 R HN 0.614 nan 8.270 nan 0.000 0.450 85 S N 3.939 119.622 115.700 -0.027 0.000 3.634 85 S HA -0.114 4.355 4.470 -0.000 0.000 0.501 85 S C -0.628 173.971 174.600 -0.002 0.000 0.789 85 S CA 0.111 58.302 58.200 -0.015 0.000 1.378 85 S CB -0.929 62.259 63.200 -0.019 0.000 0.896 85 S HN 0.535 nan 8.310 nan 0.000 0.703 86 L N 3.432 124.660 121.223 0.008 0.000 2.344 86 L HA 0.761 5.100 4.340 -0.000 0.000 0.272 86 L C 1.064 177.956 176.870 0.036 0.000 1.035 86 L CA -0.359 54.498 54.840 0.028 0.000 0.807 86 L CB 1.876 43.958 42.059 0.037 0.000 1.237 86 L HN 0.710 nan 8.230 nan 0.000 0.442 87 T N -3.523 111.061 114.554 0.049 0.000 2.883 87 T HA 0.201 4.551 4.350 -0.000 0.000 0.284 87 T C 1.046 175.790 174.700 0.074 0.000 1.041 87 T CA -0.028 62.103 62.100 0.051 0.000 1.007 87 T CB 1.444 70.335 68.868 0.039 0.000 1.220 87 T HN 0.630 nan 8.240 nan 0.000 0.552 88 S N -0.037 115.705 115.700 0.071 0.000 2.420 88 S HA -0.171 4.299 4.470 -0.000 0.000 0.237 88 S C 1.479 176.131 174.600 0.086 0.000 1.023 88 S CA 1.069 59.319 58.200 0.084 0.000 0.991 88 S CB -0.799 62.444 63.200 0.072 0.000 0.792 88 S HN 0.711 nan 8.310 nan 0.000 0.488 89 E N 1.651 121.896 120.200 0.075 0.000 2.265 89 E HA -0.099 4.250 4.350 -0.000 0.000 0.196 89 E C 0.903 177.574 176.600 0.118 0.000 0.996 89 E CA 1.002 57.448 56.400 0.077 0.000 0.832 89 E CB -0.330 29.401 29.700 0.051 0.000 0.756 89 E HN 0.734 nan 8.360 nan 0.000 0.491 90 D N 0.410 120.896 120.400 0.143 0.000 2.339 90 D HA 0.031 4.671 4.640 -0.000 0.000 0.217 90 D C 0.010 176.466 176.300 0.261 0.000 1.050 90 D CA 0.100 54.239 54.000 0.231 0.000 0.856 90 D CB 0.340 41.263 40.800 0.204 0.000 0.922 90 D HN -0.127 nan 8.370 nan 0.000 0.518 91 S N 0.809 116.613 115.700 0.173 0.000 2.516 91 S HA 0.466 4.935 4.470 -0.000 0.000 0.282 91 S C 0.327 174.984 174.600 0.095 0.000 1.286 91 S CA -0.276 58.016 58.200 0.153 0.000 1.066 91 S CB 1.211 64.487 63.200 0.126 0.000 0.884 91 S HN 0.390 nan 8.310 nan 0.000 0.491 92 A N 3.042 125.898 122.820 0.061 0.000 2.415 92 A HA 0.566 4.885 4.320 -0.000 0.000 0.294 92 A C -1.477 176.011 177.584 -0.159 0.000 1.019 92 A CA -0.737 51.226 52.037 -0.122 0.000 0.603 92 A CB 0.459 19.231 19.000 -0.379 0.000 1.382 92 A HN 0.526 nan 8.150 nan 0.000 0.483 93 V N 0.868 120.632 119.914 -0.250 0.000 2.407 93 V HA 0.505 4.625 4.120 -0.000 0.000 0.278 93 V C -1.159 174.672 176.094 -0.438 0.000 1.037 93 V CA -0.026 62.114 62.300 -0.267 0.000 0.900 93 V CB 0.664 32.333 31.823 -0.255 0.000 0.983 93 V HN 0.644 nan 8.190 nan 0.000 0.459 94 Y N 4.001 124.212 120.300 -0.147 0.000 2.352 94 Y HA 0.620 5.170 4.550 -0.000 0.000 0.339 94 Y C -0.399 175.460 175.900 -0.068 0.000 0.992 94 Y CA -0.563 57.530 58.100 -0.010 0.000 1.100 94 Y CB 1.490 40.022 38.460 0.120 0.000 1.192 94 Y HN 0.521 nan 8.280 nan 0.000 0.458 95 Y N 1.698 122.236 120.300 0.396 0.000 2.446 95 Y HA 0.534 5.084 4.550 -0.000 0.000 0.338 95 Y C 0.252 176.190 175.900 0.064 0.000 1.055 95 Y CA -1.495 56.777 58.100 0.286 0.000 1.101 95 Y CB 1.280 40.012 38.460 0.455 0.000 1.221 95 Y HN 0.723 nan 8.280 nan 0.000 0.460 96 c N 0.285 118.789 118.600 -0.159 0.000 2.365 96 c HA 0.939 5.508 4.570 -0.000 0.000 0.349 96 c C 0.069 173.925 174.090 -0.390 0.000 1.191 96 c CA -0.494 55.412 56.329 -0.705 0.000 2.114 96 c CB 0.910 42.691 42.510 -1.216 0.000 2.367 96 c HN 0.923 nan 8.230 nan 0.000 0.530 97 T N 0.952 115.202 114.554 -0.506 0.000 2.853 97 T HA 0.616 4.966 4.350 -0.000 0.000 0.311 97 T C -0.930 173.548 174.700 -0.370 0.000 1.307 97 T CA -0.623 61.126 62.100 -0.584 0.000 1.019 97 T CB 1.337 69.431 68.868 -1.291 0.000 1.264 97 T HN 1.135 nan 8.240 nan 0.000 0.497 98 R N 2.221 122.542 120.500 -0.298 0.000 2.643 98 R HA 0.666 5.005 4.340 -0.000 0.000 0.272 98 R C -1.180 175.101 176.300 -0.031 0.000 0.995 98 R CA -0.898 55.116 56.100 -0.143 0.000 1.032 98 R CB 1.423 31.550 30.300 -0.288 0.000 1.126 98 R HN 0.602 nan 8.270 nan 0.000 0.505 99 W N 2.350 123.603 121.300 -0.078 0.000 2.900 99 W HA 0.393 5.053 4.660 -0.000 0.000 0.336 99 W C -0.913 175.691 176.519 0.141 0.000 1.064 99 W CA -0.812 56.491 57.345 -0.071 0.000 1.237 99 W CB 2.157 31.346 29.460 -0.451 0.000 1.391 99 W HN 0.989 nan 8.180 nan 0.000 0.468 100 G N 4.467 113.205 108.800 -0.103 0.000 2.299 100 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.256 100 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.256 100 G C 0.663 175.556 174.900 -0.013 0.000 1.259 100 G CA 0.031 45.022 45.100 -0.182 0.000 0.943 100 G HN 0.693 nan 8.290 nan 0.000 0.479 101 K N 1.742 122.079 120.400 -0.104 0.000 2.116 101 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 101 K C 1.428 178.071 176.600 0.072 0.000 1.052 101 K CA 0.441 56.761 56.287 0.055 0.000 0.952 101 K CB 0.001 32.491 32.500 -0.017 0.000 0.729 101 K HN 0.501 nan 8.250 nan 0.000 0.446 102 K N 1.214 121.620 120.400 0.009 0.000 2.416 102 K HA -0.057 4.262 4.320 -0.000 0.000 0.283 102 K C -0.697 175.905 176.600 0.003 0.000 1.037 102 K CA -0.285 55.996 56.287 -0.009 0.000 0.995 102 K CB 0.205 32.660 32.500 -0.075 0.000 0.938 102 K HN -0.124 nan 8.250 nan 0.000 0.475 103 F N 5.055 124.921 119.950 -0.140 0.000 2.538 103 F HA 0.124 4.651 4.527 -0.000 0.000 0.371 103 F C -1.088 174.516 175.800 -0.326 0.000 1.087 103 F CA 0.521 58.454 58.000 -0.112 0.000 1.250 103 F CB 0.267 39.213 39.000 -0.090 0.000 1.110 103 F HN 0.448 nan 8.300 nan 0.000 0.570 104 Y N 5.257 125.113 120.300 -0.739 0.000 2.545 104 Y HA 0.186 4.736 4.550 -0.000 0.000 0.348 104 Y C 0.337 175.805 175.900 -0.720 0.000 1.002 104 Y CA -0.867 56.960 58.100 -0.455 0.000 1.039 104 Y CB 0.777 39.117 38.460 -0.200 0.000 1.271 104 Y HN 0.620 nan 8.280 nan 0.000 0.467 105 Y N 0.541 120.687 120.300 -0.257 0.000 2.207 105 Y HA -0.273 4.277 4.550 -0.000 0.000 0.287 105 Y C 0.679 176.308 175.900 -0.451 0.000 1.156 105 Y CA 1.936 59.823 58.100 -0.355 0.000 1.182 105 Y CB -0.057 38.188 38.460 -0.358 0.000 0.979 105 Y HN 0.668 nan 8.280 nan 0.000 0.521 106 Y N 0.420 120.706 120.300 -0.025 0.000 2.607 106 Y HA 0.388 4.938 4.550 -0.000 0.000 0.266 106 Y C 1.067 176.891 175.900 -0.127 0.000 1.178 106 Y CA -0.134 57.925 58.100 -0.068 0.000 1.226 106 Y CB 0.222 38.694 38.460 0.020 0.000 1.144 106 Y HN 0.220 nan 8.280 nan 0.000 0.528 107 G N 0.387 109.128 108.800 -0.099 0.000 2.828 107 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.463 107 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.463 107 G C -0.195 174.658 174.900 -0.079 0.000 1.394 107 G CA -0.358 44.683 45.100 -0.098 0.000 0.862 107 G HN 0.187 nan 8.290 nan 0.000 0.540 108 T N -0.707 113.790 114.554 -0.096 0.000 2.926 108 T HA 0.442 4.792 4.350 -0.000 0.000 0.307 108 T C 1.829 176.279 174.700 -0.416 0.000 1.059 108 T CA 0.966 62.913 62.100 -0.254 0.000 1.122 108 T CB 0.849 69.517 68.868 -0.332 0.000 0.972 108 T HN 1.020 nan 8.240 nan 0.000 0.545 109 S N 2.464 117.799 115.700 -0.608 0.000 2.406 109 S HA 0.018 4.488 4.470 -0.000 0.000 0.228 109 S C 0.341 174.517 174.600 -0.707 0.000 1.020 109 S CA 0.770 58.539 58.200 -0.718 0.000 0.965 109 S CB -0.273 62.293 63.200 -1.056 0.000 0.798 109 S HN 0.780 nan 8.310 nan 0.000 0.488 110 Y N 1.406 121.525 120.300 -0.301 0.000 2.830 110 Y HA 0.482 5.032 4.550 -0.000 0.000 0.371 110 Y C 0.481 176.021 175.900 -0.600 0.000 1.246 110 Y CA -0.688 57.249 58.100 -0.272 0.000 1.890 110 Y CB -0.328 38.131 38.460 -0.001 0.000 1.995 110 Y HN 0.110 nan 8.280 nan 0.000 0.430 111 A N 2.532 125.014 122.820 -0.564 0.000 2.910 111 A HA 0.458 4.777 4.320 -0.000 0.000 0.316 111 A C 0.587 177.998 177.584 -0.289 0.000 1.493 111 A CA -0.616 50.863 52.037 -0.929 0.000 1.150 111 A CB -0.682 17.917 19.000 -0.669 0.000 1.159 111 A HN 0.830 nan 8.150 nan 0.000 0.526 112 M N 1.060 120.550 119.600 -0.183 0.000 2.249 112 M HA -0.222 4.258 4.480 -0.000 0.000 0.198 112 M C 0.569 176.870 176.300 0.002 0.000 0.394 112 M CA 0.920 56.142 55.300 -0.130 0.000 0.427 112 M CB -1.366 31.228 32.600 -0.011 0.000 1.307 112 M HN 0.892 nan 8.290 nan 0.000 0.924 113 D N -0.285 120.087 120.400 -0.048 0.000 2.194 113 D HA -0.049 4.591 4.640 -0.000 0.000 0.204 113 D C 0.249 176.429 176.300 -0.200 0.000 0.964 113 D CA 1.531 55.485 54.000 -0.077 0.000 0.846 113 D CB 0.039 40.823 40.800 -0.027 0.000 0.962 113 D HN 0.593 nan 8.370 nan 0.000 0.490 114 Y N -1.371 118.902 120.300 -0.045 0.000 2.468 114 Y HA 0.469 5.018 4.550 -0.000 0.000 0.342 114 Y C -0.671 175.208 175.900 -0.035 0.000 1.021 114 Y CA -1.132 56.972 58.100 0.008 0.000 1.079 114 Y CB 1.524 39.911 38.460 -0.122 0.000 1.226 114 Y HN -0.209 nan 8.280 nan 0.000 0.460 115 W N 0.455 121.788 121.300 0.055 0.000 2.844 115 W HA 0.664 5.324 4.660 -0.000 0.000 0.340 115 W C 0.268 176.820 176.519 0.056 0.000 1.093 115 W CA -1.330 56.021 57.345 0.009 0.000 1.212 115 W CB 1.384 30.791 29.460 -0.088 0.000 1.422 115 W HN 0.711 nan 8.180 nan 0.000 0.515 116 G N 1.424 110.389 108.800 0.275 0.000 2.684 116 G HA2 0.193 4.153 3.960 -0.000 0.000 0.255 116 G HA3 0.193 4.153 3.960 -0.000 0.000 0.255 116 G C 0.698 175.807 174.900 0.348 0.000 1.219 116 G CA -0.306 44.934 45.100 0.232 0.000 0.901 116 G HN 0.540 nan 8.290 nan 0.000 0.548 117 Q N -0.126 119.817 119.800 0.239 0.000 2.451 117 Q HA 0.239 4.579 4.340 -0.000 0.000 0.206 117 Q C 0.803 176.943 176.000 0.233 0.000 0.947 117 Q CA 0.923 56.866 55.803 0.232 0.000 0.937 117 Q CB -0.186 28.628 28.738 0.126 0.000 1.025 117 Q HN 1.853 nan 8.270 nan 0.000 0.511 118 G N 0.375 109.267 108.800 0.154 0.000 2.788 118 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.686 118 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.686 118 G C -0.964 173.905 174.900 -0.051 0.000 1.147 118 G CA -0.280 44.722 45.100 -0.164 0.000 0.755 118 G HN 0.168 nan 8.290 nan 0.000 0.634 119 T N 1.321 115.862 114.554 -0.021 0.000 2.792 119 T HA 0.638 4.988 4.350 -0.000 0.000 0.280 119 T C 0.416 175.151 174.700 0.058 0.000 0.990 119 T CA 0.265 62.397 62.100 0.052 0.000 0.960 119 T CB 1.579 70.526 68.868 0.132 0.000 0.939 119 T HN 1.247 nan 8.240 nan 0.000 0.439 120 S N 2.934 118.650 115.700 0.027 0.000 2.513 120 S HA 0.567 5.037 4.470 -0.000 0.000 0.276 120 S C -0.420 174.224 174.600 0.073 0.000 1.254 120 S CA -0.516 57.701 58.200 0.028 0.000 1.053 120 S CB 0.210 63.399 63.200 -0.018 0.000 0.958 120 S HN 0.478 nan 8.310 nan 0.000 0.491 121 V N 5.235 125.226 119.914 0.129 0.000 2.483 121 V HA 0.463 4.583 4.120 -0.000 0.000 0.297 121 V C -0.209 175.959 176.094 0.125 0.000 1.027 121 V CA -0.631 61.755 62.300 0.143 0.000 0.855 121 V CB 1.981 33.949 31.823 0.241 0.000 0.995 121 V HN 0.957 nan 8.190 nan 0.000 0.424 122 T N 4.392 118.998 114.554 0.088 0.000 2.792 122 T HA 0.527 4.876 4.350 -0.000 0.000 0.280 122 T C -0.400 174.381 174.700 0.135 0.000 0.990 122 T CA -0.379 61.783 62.100 0.103 0.000 0.960 122 T CB 1.616 70.509 68.868 0.041 0.000 0.939 122 T HN 0.318 nan 8.240 nan 0.000 0.439 123 V N 3.407 123.411 119.914 0.149 0.000 2.328 123 V HA 0.767 4.887 4.120 -0.000 0.000 0.278 123 V C 0.082 176.270 176.094 0.156 0.000 1.021 123 V CA -0.336 62.045 62.300 0.135 0.000 0.838 123 V CB 0.963 32.853 31.823 0.110 0.000 0.999 123 V HN 0.936 nan 8.190 nan 0.000 0.447 124 S N 2.844 118.645 115.700 0.168 0.000 2.558 124 S HA 0.315 4.785 4.470 -0.000 0.000 0.277 124 S C 0.515 175.183 174.600 0.112 0.000 1.143 124 S CA 0.110 58.407 58.200 0.161 0.000 0.865 124 S CB 2.015 65.404 63.200 0.316 0.000 1.102 124 S HN 0.919 nan 8.310 nan 0.000 0.454 125 S N 1.999 117.721 115.700 0.036 0.000 2.605 125 S HA 0.519 4.989 4.470 -0.000 0.000 0.217 125 S C 0.799 175.366 174.600 -0.055 0.000 0.958 125 S CA 0.169 58.373 58.200 0.007 0.000 0.919 125 S CB -0.152 63.045 63.200 -0.005 0.000 0.780 125 S HN 1.135 nan 8.310 nan 0.000 0.507 126 A N 2.179 124.898 122.820 -0.169 0.000 2.366 126 A HA 0.500 4.820 4.320 -0.000 0.000 0.249 126 A C 0.348 177.816 177.584 -0.194 0.000 1.084 126 A CA -0.450 51.358 52.037 -0.382 0.000 0.794 126 A CB 0.365 18.781 19.000 -0.973 0.000 1.034 126 A HN 0.327 nan 8.150 nan 0.000 0.491 127 K N 1.085 121.402 120.400 -0.138 0.000 2.143 127 K HA 0.301 4.621 4.320 -0.000 0.000 0.272 127 K C -0.135 176.605 176.600 0.232 0.000 1.001 127 K CA -0.216 56.107 56.287 0.061 0.000 0.915 127 K CB 0.956 33.476 32.500 0.034 0.000 1.047 127 K HN 0.703 nan 8.250 nan 0.000 0.458 128 T N 2.482 117.221 114.554 0.308 0.000 2.866 128 T HA 0.055 4.405 4.350 -0.000 0.000 0.293 128 T C -0.036 174.834 174.700 0.285 0.000 1.005 128 T CA 0.625 62.941 62.100 0.359 0.000 1.162 128 T CB 0.072 69.077 68.868 0.228 0.000 0.968 128 T HN 0.399 nan 8.240 nan 0.000 0.530 129 T N 6.445 121.207 114.554 0.346 0.000 2.921 129 T HA 0.475 4.825 4.350 -0.000 0.000 0.297 129 T C -2.614 172.225 174.700 0.233 0.000 1.013 129 T CA -1.198 61.042 62.100 0.234 0.000 0.990 129 T CB 2.147 71.130 68.868 0.191 0.000 1.023 129 T HN 0.308 nan 8.240 nan 0.000 0.447 130 P HA 0.349 nan 4.420 nan 0.000 0.276 130 P C -2.775 174.542 177.300 0.028 0.000 1.244 130 P CA -1.749 61.423 63.100 0.121 0.000 0.801 130 P CB -0.105 31.657 31.700 0.103 0.000 1.006 131 P HA 0.144 nan 4.420 nan 0.000 0.277 131 P C -0.456 176.786 177.300 -0.098 0.000 1.240 131 P CA -0.119 62.955 63.100 -0.043 0.000 0.798 131 P CB 0.571 32.173 31.700 -0.164 0.000 0.979 132 S N 0.324 115.928 115.700 -0.161 0.000 2.541 132 S HA 0.403 4.873 4.470 -0.000 0.000 0.283 132 S C -0.100 174.146 174.600 -0.590 0.000 1.196 132 S CA -0.591 57.379 58.200 -0.384 0.000 1.062 132 S CB 0.778 63.688 63.200 -0.482 0.000 1.009 132 S HN 0.208 nan 8.310 nan 0.000 0.502 133 V N 4.146 123.723 119.914 -0.563 0.000 2.378 133 V HA 0.436 4.556 4.120 -0.000 0.000 0.288 133 V C -1.474 174.421 176.094 -0.332 0.000 1.016 133 V CA -0.636 61.432 62.300 -0.386 0.000 0.840 133 V CB 0.511 32.211 31.823 -0.206 0.000 0.994 133 V HN 0.779 nan 8.190 nan 0.000 0.431 134 Y N 5.897 126.211 120.300 0.022 0.000 2.409 134 Y HA 0.603 5.153 4.550 -0.000 0.000 0.343 134 Y C -2.247 173.682 175.900 0.047 0.000 0.973 134 Y CA -3.330 54.790 58.100 0.035 0.000 1.064 134 Y CB 1.933 40.416 38.460 0.039 0.000 1.207 134 Y HN 0.412 nan 8.280 nan 0.000 0.452 135 P HA 0.258 nan 4.420 nan 0.000 0.275 135 P C -0.990 176.407 177.300 0.161 0.000 1.228 135 P CA -0.166 63.039 63.100 0.175 0.000 0.786 135 P CB 1.309 33.108 31.700 0.165 0.000 0.927 136 L N 2.119 123.430 121.223 0.146 0.000 2.318 136 L HA 0.693 5.032 4.340 -0.000 0.000 0.277 136 L C 0.174 177.070 176.870 0.044 0.000 1.008 136 L CA -0.639 54.260 54.840 0.098 0.000 0.846 136 L CB 1.414 43.532 42.059 0.098 0.000 1.220 136 L HN 0.383 nan 8.230 nan 0.000 0.423 137 A N 4.422 127.275 122.820 0.055 0.000 2.386 137 A HA 0.913 5.233 4.320 -0.000 0.000 0.311 137 A C -2.560 175.070 177.584 0.076 0.000 1.068 137 A CA -1.444 50.625 52.037 0.053 0.000 0.743 137 A CB 1.093 20.212 19.000 0.197 0.000 1.258 137 A HN 0.437 nan 8.150 nan 0.000 0.429 138 P HA 0.274 nan 4.420 nan 0.000 0.266 138 P C 0.688 178.048 177.300 0.099 0.000 1.193 138 P CA 0.389 63.538 63.100 0.081 0.000 0.770 138 P CB 0.514 32.280 31.700 0.110 0.000 0.836 143 T N 2.961 117.537 114.554 0.036 0.000 2.795 143 T HA 0.632 4.982 4.350 -0.000 0.000 0.282 143 T C 0.171 174.890 174.700 0.032 0.000 0.980 143 T CA -0.078 62.047 62.100 0.041 0.000 1.012 143 T CB 0.726 69.617 68.868 0.038 0.000 0.936 143 T HN 0.757 nan 8.240 nan 0.000 0.457 144 N N -0.292 118.429 118.700 0.034 0.000 3.038 144 N HA 0.336 5.076 4.740 -0.000 0.000 0.307 144 N C 1.066 176.592 175.510 0.027 0.000 1.441 144 N CA -0.876 52.189 53.050 0.025 0.000 0.772 144 N CB 0.931 39.429 38.487 0.020 0.000 1.651 144 N HN 0.477 nan 8.380 nan 0.000 0.593 145 S N -0.628 115.084 115.700 0.020 0.000 2.474 145 S HA 0.074 4.544 4.470 -0.000 0.000 0.235 145 S C 0.430 175.042 174.600 0.020 0.000 0.997 145 S CA 0.798 59.009 58.200 0.020 0.000 0.949 145 S CB -0.269 62.938 63.200 0.013 0.000 0.766 145 S HN 0.403 nan 8.310 nan 0.000 0.517 146 M N 1.294 120.903 119.600 0.015 0.000 2.465 146 M HA 0.618 5.098 4.480 -0.000 0.000 0.316 146 M C -1.247 175.057 176.300 0.006 0.000 1.121 146 M CA -0.657 54.646 55.300 0.004 0.000 0.934 146 M CB 2.325 34.918 32.600 -0.011 0.000 1.692 146 M HN 0.031 nan 8.290 nan 0.000 0.444 147 V N 1.692 121.600 119.914 -0.010 0.000 2.735 147 V HA 0.605 4.725 4.120 -0.000 0.000 0.310 147 V C -0.817 175.201 176.094 -0.127 0.000 1.061 147 V CA -0.137 62.143 62.300 -0.033 0.000 0.913 147 V CB 2.520 34.367 31.823 0.041 0.000 1.005 147 V HN 0.924 nan 8.190 nan 0.000 0.428 148 T N 7.883 122.357 114.554 -0.134 0.000 2.758 148 T HA 0.620 4.969 4.350 -0.000 0.000 0.285 148 T C -0.343 174.215 174.700 -0.236 0.000 0.981 148 T CA -0.135 61.864 62.100 -0.168 0.000 0.965 148 T CB 0.703 69.525 68.868 -0.077 0.000 0.927 148 T HN 0.510 nan 8.240 nan 0.000 0.448 149 L N 1.864 122.881 121.223 -0.344 0.000 2.298 149 L HA 0.981 5.321 4.340 -0.000 0.000 0.268 149 L C 0.696 177.457 176.870 -0.181 0.000 1.010 149 L CA -1.066 53.562 54.840 -0.354 0.000 0.812 149 L CB 1.835 43.551 42.059 -0.572 0.000 1.331 149 L HN 0.765 nan 8.230 nan 0.000 0.450 150 G N -0.923 107.894 108.800 0.028 0.000 2.660 150 G HA2 0.554 4.514 3.960 -0.000 0.000 0.290 150 G HA3 0.554 4.514 3.960 -0.000 0.000 0.290 150 G C -2.235 172.914 174.900 0.416 0.000 1.432 150 G CA -0.299 44.965 45.100 0.273 0.000 0.807 150 G HN 0.569 nan 8.290 nan 0.000 0.485 151 c N 0.014 118.848 118.600 0.391 0.000 2.482 151 c HA 0.670 5.240 4.570 -0.000 0.000 0.317 151 c C -0.555 173.629 174.090 0.156 0.000 1.197 151 c CA -0.601 55.837 56.329 0.181 0.000 1.432 151 c CB 0.800 43.272 42.510 -0.063 0.000 2.062 151 c HN 0.748 nan 8.230 nan 0.000 0.471 152 L N 4.945 126.251 121.223 0.139 0.000 2.272 152 L HA 0.696 5.035 4.340 -0.000 0.000 0.289 152 L C -0.600 176.311 176.870 0.068 0.000 1.032 152 L CA 0.182 55.107 54.840 0.141 0.000 0.810 152 L CB 1.215 43.402 42.059 0.214 0.000 1.205 152 L HN 0.498 nan 8.230 nan 0.000 0.422 153 V N 5.933 125.889 119.914 0.071 0.000 2.304 153 V HA 0.462 4.582 4.120 -0.000 0.000 0.278 153 V C -0.111 176.075 176.094 0.152 0.000 1.018 153 V CA -0.660 61.654 62.300 0.024 0.000 0.814 153 V CB 0.991 32.807 31.823 -0.012 0.000 1.021 153 V HN 0.768 nan 8.190 nan 0.000 0.440 154 K N 3.102 123.550 120.400 0.080 0.000 2.316 154 K HA 0.677 4.997 4.320 -0.000 0.000 0.251 154 K C 0.626 177.291 176.600 0.108 0.000 0.934 154 K CA 0.155 56.514 56.287 0.120 0.000 0.802 154 K CB 1.832 34.416 32.500 0.139 0.000 1.171 154 K HN 0.842 nan 8.250 nan 0.000 0.426 155 G N 2.825 111.669 108.800 0.075 0.000 2.212 155 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.255 155 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.255 155 G C -0.793 174.155 174.900 0.080 0.000 1.062 155 G CA 0.801 45.929 45.100 0.047 0.000 0.815 155 G HN 0.652 nan 8.290 nan 0.000 0.497 156 Y N -1.975 118.347 120.300 0.037 0.000 2.567 156 Y HA 0.890 5.440 4.550 -0.000 0.000 0.333 156 Y C -0.474 175.575 175.900 0.250 0.000 1.106 156 Y CA -3.014 55.071 58.100 -0.025 0.000 1.157 156 Y CB 1.534 39.754 38.460 -0.399 0.000 1.277 156 Y HN 0.459 nan 8.280 nan 0.000 0.490 157 F N 2.949 123.025 119.950 0.210 0.000 2.672 157 F HA 0.605 5.132 4.527 -0.000 0.000 0.311 157 F C -3.029 173.021 175.800 0.417 0.000 1.113 157 F CA -2.106 56.082 58.000 0.313 0.000 0.996 157 F CB 2.274 41.379 39.000 0.176 0.000 1.286 157 F HN 0.461 nan 8.300 nan 0.000 0.441 158 P HA 0.235 nan 4.420 nan 0.000 0.284 158 P C -0.930 176.293 177.300 -0.128 0.000 1.292 158 P CA -0.267 62.318 63.100 -0.858 0.000 0.800 158 P CB 1.010 32.162 31.700 -0.912 0.000 1.188 159 E N 0.310 120.286 120.200 -0.375 0.000 2.422 159 E HA 0.159 4.508 4.350 -0.000 0.000 0.260 159 E C -1.769 174.765 176.600 -0.109 0.000 1.108 159 E CA -0.612 55.648 56.400 -0.235 0.000 0.943 159 E CB -0.309 29.145 29.700 -0.411 0.000 0.961 159 E HN 0.448 nan 8.360 nan 0.000 0.443 160 P HA 0.341 nan 4.420 nan 0.000 0.291 160 P C -0.940 176.339 177.300 -0.035 0.000 1.304 160 P CA -0.613 62.457 63.100 -0.049 0.000 0.929 160 P CB 1.349 33.012 31.700 -0.062 0.000 1.317 161 V N -4.098 115.742 119.914 -0.125 0.000 3.046 161 V HA 0.794 4.914 4.120 -0.000 0.000 0.316 161 V C -0.408 175.609 176.094 -0.128 0.000 1.104 161 V CA -0.557 61.627 62.300 -0.193 0.000 1.006 161 V CB 1.408 32.948 31.823 -0.472 0.000 1.058 161 V HN 0.504 nan 8.190 nan 0.000 0.440 162 T N 1.868 116.348 114.554 -0.123 0.000 2.823 162 T HA 0.710 5.060 4.350 -0.000 0.000 0.279 162 T C -0.706 173.919 174.700 -0.125 0.000 0.998 162 T CA -0.314 61.728 62.100 -0.097 0.000 0.994 162 T CB 1.507 70.328 68.868 -0.079 0.000 0.960 162 T HN 0.739 nan 8.240 nan 0.000 0.448 163 V N 3.961 123.807 119.914 -0.112 0.000 2.531 163 V HA 0.720 4.840 4.120 -0.000 0.000 0.301 163 V C 0.287 176.291 176.094 -0.151 0.000 1.034 163 V CA -0.779 61.419 62.300 -0.170 0.000 0.865 163 V CB 1.855 33.588 31.823 -0.150 0.000 0.995 163 V HN 1.121 nan 8.190 nan 0.000 0.424 164 T N 0.158 114.578 114.554 -0.224 0.000 2.864 164 T HA 0.752 5.102 4.350 -0.000 0.000 0.289 164 T C -1.441 173.080 174.700 -0.297 0.000 1.082 164 T CA -0.777 61.239 62.100 -0.139 0.000 1.009 164 T CB 1.997 70.834 68.868 -0.052 0.000 1.234 164 T HN 0.444 nan 8.240 nan 0.000 0.526 165 W N 0.690 121.977 121.300 -0.021 0.000 2.683 165 W HA 0.539 5.199 4.660 -0.000 0.000 0.329 165 W C -0.193 176.319 176.519 -0.010 0.000 1.037 165 W CA -0.439 56.896 57.345 -0.018 0.000 1.232 165 W CB 1.104 30.548 29.460 -0.028 0.000 1.390 165 W HN 0.811 nan 8.180 nan 0.000 0.465 166 N N 2.009 120.843 118.700 0.223 0.000 2.714 166 N HA -0.244 4.496 4.740 -0.000 0.000 0.252 166 N C 0.351 175.911 175.510 0.083 0.000 1.014 166 N CA 1.668 54.800 53.050 0.136 0.000 0.735 166 N CB -1.558 37.013 38.487 0.139 0.000 0.924 166 N HN 0.521 nan 8.380 nan 0.000 0.540 167 S N -2.911 112.818 115.700 0.049 0.000 3.445 167 S HA -0.192 4.278 4.470 -0.000 0.000 0.319 167 S C 1.403 176.018 174.600 0.026 0.000 1.209 167 S CA 2.010 60.221 58.200 0.019 0.000 0.934 167 S CB -1.269 61.940 63.200 0.015 0.000 0.999 167 S HN 1.462 nan 8.310 nan 0.000 0.582 168 G N -1.161 107.668 108.800 0.048 0.000 2.541 168 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.201 168 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.201 168 G C 0.845 175.775 174.900 0.049 0.000 1.026 168 G CA 0.478 45.602 45.100 0.041 0.000 0.687 168 G HN 0.809 nan 8.290 nan 0.000 0.492 169 S N 0.364 116.095 115.700 0.051 0.000 2.374 169 S HA 0.022 4.492 4.470 -0.000 0.000 0.227 169 S C 1.145 175.771 174.600 0.043 0.000 1.037 169 S CA 0.873 59.099 58.200 0.043 0.000 1.024 169 S CB -0.139 63.088 63.200 0.045 0.000 0.861 169 S HN 0.434 nan 8.310 nan 0.000 0.456 170 L N 2.403 123.669 121.223 0.072 0.000 2.268 170 L HA 0.227 4.567 4.340 -0.000 0.000 0.289 170 L C 0.895 177.793 176.870 0.047 0.000 1.064 170 L CA -0.305 54.561 54.840 0.044 0.000 0.824 170 L CB 0.935 43.029 42.059 0.058 0.000 1.202 170 L HN 0.305 nan 8.230 nan 0.000 0.433 171 S N 0.303 116.003 115.700 -0.000 0.000 2.663 171 S HA 0.157 4.627 4.470 -0.000 0.000 0.247 171 S C 0.785 175.351 174.600 -0.056 0.000 1.074 171 S CA 0.083 58.279 58.200 -0.006 0.000 0.955 171 S CB 0.489 63.689 63.200 -0.000 0.000 0.901 171 S HN 0.504 nan 8.310 nan 0.000 0.505 172 G N 0.270 109.027 108.800 -0.071 0.000 2.444 172 G HA2 0.458 4.418 3.960 -0.000 0.000 0.268 172 G HA3 0.458 4.418 3.960 -0.000 0.000 0.268 172 G C 1.015 175.821 174.900 -0.156 0.000 1.203 172 G CA -0.077 44.963 45.100 -0.100 0.000 0.835 172 G HN 1.302 nan 8.290 nan 0.000 0.543 173 G N -0.646 108.038 108.800 -0.195 0.000 2.233 173 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.270 173 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.270 173 G C 0.274 174.947 174.900 -0.378 0.000 1.011 173 G CA 0.444 45.382 45.100 -0.270 0.000 0.762 173 G HN 1.103 nan 8.290 nan 0.000 0.511 174 V N 2.036 121.729 119.914 -0.368 0.000 2.465 174 V HA 0.442 4.562 4.120 -0.000 0.000 0.279 174 V C 0.177 176.016 176.094 -0.426 0.000 1.045 174 V CA -0.767 61.345 62.300 -0.313 0.000 0.938 174 V CB 1.358 33.112 31.823 -0.115 0.000 0.986 174 V HN 0.370 nan 8.190 nan 0.000 0.467 175 H N 2.479 121.469 119.070 -0.134 0.000 2.587 175 H HA 0.395 4.951 4.556 -0.000 0.000 0.325 175 H C -0.382 174.766 175.328 -0.300 0.000 1.012 175 H CA -0.392 55.472 56.048 -0.306 0.000 1.213 175 H CB 1.849 31.306 29.762 -0.508 0.000 1.431 175 H HN 0.503 nan 8.280 nan 0.000 0.492 176 T N 5.194 119.669 114.554 -0.131 0.000 2.756 176 T HA 0.280 4.629 4.350 -0.000 0.000 0.290 176 T C 0.195 174.827 174.700 -0.113 0.000 0.985 176 T CA -0.504 61.589 62.100 -0.012 0.000 0.955 176 T CB -0.026 68.879 68.868 0.060 0.000 0.930 176 T HN 0.195 nan 8.240 nan 0.000 0.451 177 F N 4.221 124.240 119.950 0.115 0.000 2.389 177 F HA 0.385 4.912 4.527 -0.000 0.000 0.337 177 F C -1.595 174.254 175.800 0.081 0.000 1.112 177 F CA -2.420 55.632 58.000 0.087 0.000 1.192 177 F CB 0.132 39.178 39.000 0.076 0.000 1.185 177 F HN 0.334 nan 8.300 nan 0.000 0.552 178 P HA 0.129 nan 4.420 nan 0.000 0.268 178 P C -0.828 176.583 177.300 0.186 0.000 1.205 178 P CA -0.338 62.858 63.100 0.161 0.000 0.771 178 P CB 0.386 32.163 31.700 0.128 0.000 0.858 179 A N 3.082 126.007 122.820 0.174 0.000 2.462 179 A HA 0.359 4.678 4.320 -0.000 0.000 0.243 179 A C -0.048 177.679 177.584 0.238 0.000 1.076 179 A CA -0.075 52.093 52.037 0.219 0.000 0.773 179 A CB -0.057 19.070 19.000 0.213 0.000 1.010 179 A HN 0.386 nan 8.150 nan 0.000 0.493 180 V N 2.931 122.970 119.914 0.209 0.000 2.555 180 V HA 0.435 4.554 4.120 -0.000 0.000 0.302 180 V C -0.288 175.836 176.094 0.051 0.000 1.038 180 V CA -0.626 61.756 62.300 0.136 0.000 0.887 180 V CB 1.401 33.264 31.823 0.066 0.000 0.991 180 V HN 0.831 nan 8.190 nan 0.000 0.434 181 L N 4.126 125.303 121.223 -0.077 0.000 2.282 181 L HA 0.726 5.066 4.340 -0.000 0.000 0.288 181 L C -0.413 176.336 176.870 -0.202 0.000 1.033 181 L CA 0.154 54.772 54.840 -0.371 0.000 0.807 181 L CB 1.412 43.176 42.059 -0.491 0.000 1.209 181 L HN 0.856 nan 8.230 nan 0.000 0.423 182 Q N 3.290 122.967 119.800 -0.205 0.000 2.275 182 Q HA 0.502 4.841 4.340 -0.000 0.000 0.266 182 Q C -0.460 175.459 176.000 -0.134 0.000 1.002 182 Q CA -0.007 55.719 55.803 -0.128 0.000 0.761 182 Q CB 1.617 30.306 28.738 -0.081 0.000 1.255 182 Q HN 0.718 nan 8.270 nan 0.000 0.446 183 S N 4.437 120.065 115.700 -0.119 0.000 3.628 183 S HA -0.174 4.296 4.470 -0.000 0.000 0.373 183 S C -0.353 174.150 174.600 -0.161 0.000 0.968 183 S CA 0.960 59.090 58.200 -0.117 0.000 1.215 183 S CB -1.459 61.690 63.200 -0.086 0.000 0.912 183 S HN 0.966 nan 8.310 nan 0.000 0.495 184 D N -1.599 118.673 120.400 -0.214 0.000 3.079 184 D HA -0.195 4.445 4.640 -0.000 0.000 0.214 184 D C -0.163 175.969 176.300 -0.281 0.000 1.145 184 D CA 1.634 55.441 54.000 -0.321 0.000 0.958 184 D CB -1.103 39.471 40.800 -0.377 0.000 1.117 184 D HN 0.677 nan 8.370 nan 0.000 0.416 185 L N 0.004 121.101 121.223 -0.211 0.000 2.408 185 L HA 0.441 4.780 4.340 -0.000 0.000 0.268 185 L C -0.169 176.538 176.870 -0.272 0.000 0.986 185 L CA -1.034 53.723 54.840 -0.139 0.000 0.820 185 L CB 1.473 43.486 42.059 -0.078 0.000 1.303 185 L HN -0.218 nan 8.230 nan 0.000 0.411 186 Y N 0.679 120.802 120.300 -0.295 0.000 2.301 186 Y HA 0.461 5.010 4.550 -0.000 0.000 0.325 186 Y C 0.516 176.141 175.900 -0.459 0.000 1.203 186 Y CA -0.074 57.731 58.100 -0.492 0.000 1.255 186 Y CB 1.798 39.663 38.460 -0.991 0.000 1.232 186 Y HN 0.397 nan 8.280 nan 0.000 0.501 187 T N 4.708 119.249 114.554 -0.021 0.000 2.886 187 T HA 0.611 4.961 4.350 -0.000 0.000 0.292 187 T C -1.368 173.442 174.700 0.183 0.000 1.012 187 T CA -0.697 61.461 62.100 0.096 0.000 0.982 187 T CB 1.161 70.070 68.868 0.068 0.000 1.018 187 T HN 0.567 nan 8.240 nan 0.000 0.451 188 L N 2.185 123.558 121.223 0.250 0.000 2.359 188 L HA 0.919 5.258 4.340 -0.000 0.000 0.256 188 L C -0.923 176.062 176.870 0.191 0.000 1.026 188 L CA -0.520 54.459 54.840 0.231 0.000 0.828 188 L CB 2.158 44.380 42.059 0.270 0.000 1.406 188 L HN 0.789 nan 8.230 nan 0.000 0.413 189 S N 0.906 116.739 115.700 0.220 0.000 2.595 189 S HA 0.796 5.266 4.470 -0.000 0.000 0.281 189 S C -0.961 173.881 174.600 0.403 0.000 1.117 189 S CA -0.645 57.699 58.200 0.241 0.000 0.873 189 S CB 1.742 65.024 63.200 0.137 0.000 1.108 189 S HN 0.748 nan 8.310 nan 0.000 0.477 190 S N 0.872 116.809 115.700 0.395 0.000 2.547 190 S HA 0.740 5.210 4.470 -0.000 0.000 0.281 190 S C -0.745 174.169 174.600 0.523 0.000 1.118 190 S CA -0.422 58.064 58.200 0.477 0.000 0.947 190 S CB 1.267 64.728 63.200 0.434 0.000 1.053 190 S HN 1.401 nan 8.310 nan 0.000 0.482 191 S N 2.999 118.945 115.700 0.410 0.000 2.537 191 S HA 0.857 5.326 4.470 -0.000 0.000 0.301 191 S C -0.784 173.714 174.600 -0.171 0.000 1.092 191 S CA -0.668 57.636 58.200 0.172 0.000 1.048 191 S CB 1.576 64.931 63.200 0.260 0.000 1.053 191 S HN 0.965 nan 8.310 nan 0.000 0.501 192 V N 1.874 121.477 119.914 -0.518 0.000 2.841 192 V HA 0.718 4.838 4.120 -0.000 0.000 0.310 192 V C -0.972 174.850 176.094 -0.453 0.000 1.090 192 V CA -0.206 61.676 62.300 -0.697 0.000 0.930 192 V CB 2.422 33.395 31.823 -1.415 0.000 1.014 192 V HN 1.141 nan 8.190 nan 0.000 0.425 193 T N 5.821 120.182 114.554 -0.323 0.000 2.792 193 T HA 0.694 5.044 4.350 -0.000 0.000 0.280 193 T C -0.558 174.029 174.700 -0.189 0.000 0.990 193 T CA -0.290 61.682 62.100 -0.213 0.000 0.960 193 T CB 1.286 70.076 68.868 -0.129 0.000 0.939 193 T HN 1.074 nan 8.240 nan 0.000 0.439 194 V N 1.269 121.090 119.914 -0.155 0.000 3.102 194 V HA 0.815 4.935 4.120 -0.000 0.000 0.312 194 V C -3.113 172.964 176.094 -0.029 0.000 1.135 194 V CA -3.492 58.754 62.300 -0.091 0.000 1.022 194 V CB 1.771 33.543 31.823 -0.084 0.000 1.056 194 V HN 0.455 nan 8.190 nan 0.000 0.436 195 P HA 0.172 nan 4.420 nan 0.000 0.267 195 P C 1.030 178.370 177.300 0.066 0.000 1.209 195 P CA 0.533 63.648 63.100 0.025 0.000 0.763 195 P CB 0.886 32.599 31.700 0.021 0.000 0.816 196 S N 1.919 117.662 115.700 0.072 0.000 2.440 196 S HA -0.213 4.257 4.470 -0.000 0.000 0.240 196 S C 1.823 176.481 174.600 0.096 0.000 1.014 196 S CA 1.508 59.776 58.200 0.113 0.000 0.980 196 S CB -1.322 61.931 63.200 0.090 0.000 0.775 196 S HN 0.546 nan 8.310 nan 0.000 0.499 197 S N 2.016 117.753 115.700 0.062 0.000 2.442 197 S HA -0.115 4.354 4.470 -0.000 0.000 0.236 197 S C 1.794 176.425 174.600 0.052 0.000 1.007 197 S CA 1.278 59.504 58.200 0.043 0.000 0.965 197 S CB -1.209 62.008 63.200 0.028 0.000 0.773 197 S HN 0.830 nan 8.310 nan 0.000 0.504 198 T N -4.546 110.061 114.554 0.089 0.000 3.040 198 T HA 0.294 4.643 4.350 -0.000 0.000 0.250 198 T C -0.308 174.508 174.700 0.192 0.000 1.058 198 T CA -0.584 61.580 62.100 0.106 0.000 0.988 198 T CB -0.344 68.582 68.868 0.096 0.000 0.993 198 T HN 0.598 nan 8.240 nan 0.000 0.519 199 W N 2.075 123.373 121.300 -0.004 0.000 3.256 199 W HA 0.524 5.184 4.660 -0.001 0.000 0.324 199 W C -2.721 173.800 176.519 0.004 0.000 1.196 199 W CA -2.086 55.261 57.345 0.002 0.000 1.206 199 W CB 2.031 31.489 29.460 -0.003 0.000 1.385 199 W HN -0.245 nan 8.180 nan 0.000 0.522 200 P HA 0.038 nan 4.420 nan 0.000 0.254 200 P C 0.900 177.829 177.300 -0.619 0.000 1.494 200 P CA 0.498 62.666 63.100 -1.553 0.000 0.961 200 P CB 0.191 30.881 31.700 -1.682 0.000 1.493 201 S N -1.408 114.110 115.700 -0.304 0.000 2.423 201 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 201 S C 0.657 175.207 174.600 -0.084 0.000 1.014 201 S CA 0.615 58.724 58.200 -0.152 0.000 0.965 201 S CB -0.390 62.761 63.200 -0.082 0.000 0.785 201 S HN 0.162 nan 8.310 nan 0.000 0.495 202 E N 0.032 120.211 120.200 -0.034 0.000 2.393 202 E HA 0.576 4.925 4.350 -0.000 0.000 0.265 202 E C -1.129 175.544 176.600 0.123 0.000 0.941 202 E CA -0.648 55.776 56.400 0.041 0.000 0.801 202 E CB 1.348 31.088 29.700 0.067 0.000 1.313 202 E HN -0.042 nan 8.360 nan 0.000 0.435 203 T N 0.694 115.329 114.554 0.136 0.000 2.771 203 T HA 0.514 4.863 4.350 -0.000 0.000 0.291 203 T C -0.910 173.925 174.700 0.225 0.000 0.954 203 T CA -0.473 61.732 62.100 0.175 0.000 1.045 203 T CB 0.432 69.368 68.868 0.114 0.000 0.917 203 T HN 0.105 nan 8.240 nan 0.000 0.484 204 V N 3.939 124.030 119.914 0.296 0.000 2.525 204 V HA 0.549 4.669 4.120 -0.000 0.000 0.299 204 V C -0.087 176.195 176.094 0.312 0.000 1.034 204 V CA -0.717 61.745 62.300 0.271 0.000 0.863 204 V CB 2.190 34.117 31.823 0.174 0.000 0.999 204 V HN 0.935 nan 8.190 nan 0.000 0.423 205 T N 3.579 118.321 114.554 0.312 0.000 2.881 205 T HA 0.415 4.765 4.350 -0.000 0.000 0.290 205 T C -0.345 174.383 174.700 0.047 0.000 1.000 205 T CA -0.419 61.788 62.100 0.179 0.000 0.978 205 T CB 1.342 70.268 68.868 0.097 0.000 0.997 205 T HN 0.980 nan 8.240 nan 0.000 0.443 206 c N 3.174 121.590 118.600 -0.305 0.000 2.350 206 c HA 0.768 5.338 4.570 -0.000 0.000 0.348 206 c C -0.163 173.670 174.090 -0.428 0.000 1.260 206 c CA -1.058 54.768 56.329 -0.837 0.000 1.966 206 c CB -0.845 40.782 42.510 -1.472 0.000 2.380 206 c HN 0.911 nan 8.230 nan 0.000 0.535 207 N N 2.031 120.490 118.700 -0.402 0.000 2.446 207 N HA 0.620 5.359 4.740 -0.000 0.000 0.265 207 N C -1.179 174.187 175.510 -0.241 0.000 0.975 207 N CA -0.511 52.398 53.050 -0.235 0.000 0.928 207 N CB 1.898 40.295 38.487 -0.150 0.000 1.160 207 N HN 0.641 nan 8.380 nan 0.000 0.495 208 V N 1.040 120.836 119.914 -0.196 0.000 2.540 208 V HA 0.833 4.953 4.120 -0.000 0.000 0.302 208 V C -0.368 175.644 176.094 -0.136 0.000 1.035 208 V CA -0.805 61.384 62.300 -0.185 0.000 0.873 208 V CB 1.442 33.145 31.823 -0.200 0.000 0.992 208 V HN 0.793 nan 8.190 nan 0.000 0.428 209 A N 2.839 125.584 122.820 -0.125 0.000 2.355 209 A HA 0.705 5.025 4.320 -0.000 0.000 0.317 209 A C -0.686 176.859 177.584 -0.065 0.000 1.094 209 A CA -0.494 51.491 52.037 -0.087 0.000 0.764 209 A CB 0.907 19.860 19.000 -0.078 0.000 1.230 209 A HN 0.987 nan 8.150 nan 0.000 0.448 210 H N 4.350 123.322 119.070 -0.163 0.000 2.645 210 H HA 0.271 4.827 4.556 -0.000 0.000 0.257 210 H C -2.179 173.091 175.328 -0.096 0.000 1.269 210 H CA -1.940 54.006 56.048 -0.170 0.000 1.409 210 H CB 1.380 31.032 29.762 -0.183 0.000 1.434 210 H HN 0.389 nan 8.280 nan 0.000 0.505 211 P HA -0.168 nan 4.420 nan 0.000 0.216 211 P C 1.474 178.610 177.300 -0.274 0.000 1.150 211 P CA 1.689 64.668 63.100 -0.202 0.000 0.843 211 P CB 0.189 31.798 31.700 -0.151 0.000 0.787 212 A N 0.094 122.624 122.820 -0.483 0.000 1.948 212 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 212 A C 2.146 179.602 177.584 -0.214 0.000 1.177 212 A CA 2.445 54.270 52.037 -0.353 0.000 0.636 212 A CB -1.457 17.309 19.000 -0.390 0.000 0.815 212 A HN 0.387 nan 8.150 nan 0.000 0.449 213 S N -2.339 113.225 115.700 -0.227 0.000 2.556 213 S HA 0.308 4.778 4.470 -0.000 0.000 0.216 213 S C 0.586 175.187 174.600 0.001 0.000 0.970 213 S CA 0.650 58.860 58.200 0.016 0.000 0.912 213 S CB -0.124 63.218 63.200 0.237 0.000 0.790 213 S HN 0.746 nan 8.310 nan 0.000 0.504 214 S N 0.793 116.464 115.700 -0.048 0.000 3.749 214 S HA -0.124 4.345 4.470 -0.000 0.000 0.348 214 S C -0.064 174.532 174.600 -0.008 0.000 1.045 214 S CA 0.829 59.013 58.200 -0.027 0.000 1.051 214 S CB -2.085 61.107 63.200 -0.014 0.000 0.898 214 S HN 0.739 nan 8.310 nan 0.000 0.472 215 T N 2.191 116.746 114.554 0.001 0.000 2.779 215 T HA 0.508 4.858 4.350 -0.000 0.000 0.280 215 T C -0.165 174.525 174.700 -0.016 0.000 0.987 215 T CA -0.450 61.656 62.100 0.010 0.000 0.966 215 T CB 1.204 70.102 68.868 0.050 0.000 0.933 215 T HN 0.189 nan 8.240 nan 0.000 0.442 216 K N 2.510 122.893 120.400 -0.027 0.000 2.471 216 K HA 0.694 5.014 4.320 -0.000 0.000 0.252 216 K C -1.338 175.233 176.600 -0.048 0.000 0.938 216 K CA -0.783 55.477 56.287 -0.044 0.000 0.796 216 K CB 2.342 34.817 32.500 -0.041 0.000 1.161 216 K HN 0.302 nan 8.250 nan 0.000 0.425 217 V N 1.571 121.443 119.914 -0.069 0.000 2.735 217 V HA 0.367 4.486 4.120 -0.000 0.000 0.310 217 V C -0.823 175.221 176.094 -0.083 0.000 1.061 217 V CA -1.043 61.215 62.300 -0.070 0.000 0.913 217 V CB 2.176 33.947 31.823 -0.086 0.000 1.005 217 V HN 0.697 nan 8.190 nan 0.000 0.428 218 D N 2.858 123.221 120.400 -0.061 0.000 2.308 218 D HA 0.489 5.129 4.640 -0.000 0.000 0.242 218 D C -0.602 175.673 176.300 -0.043 0.000 1.059 218 D CA -0.538 53.425 54.000 -0.062 0.000 0.830 218 D CB 2.630 43.410 40.800 -0.033 0.000 1.161 218 D HN 0.450 nan 8.370 nan 0.000 0.494 219 K N 1.915 122.281 120.400 -0.058 0.000 2.483 219 K HA 0.179 4.499 4.320 -0.000 0.000 0.256 219 K C -0.639 175.981 176.600 0.033 0.000 0.961 219 K CA -0.708 55.572 56.287 -0.012 0.000 0.873 219 K CB 1.099 33.585 32.500 -0.022 0.000 1.107 219 K HN 0.105 nan 8.250 nan 0.000 0.432 220 K N 5.474 125.919 120.400 0.076 0.000 2.379 220 K HA 0.160 4.480 4.320 -0.000 0.000 0.284 220 K C -0.293 176.416 176.600 0.182 0.000 1.044 220 K CA -0.465 55.901 56.287 0.132 0.000 0.974 220 K CB 0.435 33.005 32.500 0.115 0.000 0.962 220 K HN 0.547 nan 8.250 nan 0.000 0.474 221 I N 6.579 127.304 120.570 0.258 0.000 2.337 221 I HA 0.072 4.242 4.170 -0.000 0.000 0.291 221 I C 0.260 176.647 176.117 0.449 0.000 1.046 221 I CA -0.397 61.084 61.300 0.302 0.000 1.324 221 I CB 0.235 38.376 38.000 0.234 0.000 1.409 221 I HN 0.340 nan 8.210 nan 0.000 0.494 222 V N 6.137 126.265 119.914 0.358 0.000 2.815 222 V HA 0.718 4.838 4.120 -0.000 0.000 0.314 222 V C -2.392 173.909 176.094 0.345 0.000 1.064 222 V CA -2.007 60.477 62.300 0.307 0.000 0.952 222 V CB 1.565 33.476 31.823 0.147 0.000 1.020 222 V HN 0.559 nan 8.190 nan 0.000 0.439 223 P HA 0.162 nan 4.420 nan 0.000 0.268 223 P C -0.625 176.759 177.300 0.139 0.000 1.208 223 P CA -0.286 62.925 63.100 0.186 0.000 0.777 223 P CB 0.660 32.302 31.700 -0.098 0.000 0.875 224 R N 1.788 122.375 120.500 0.145 0.000 2.340 224 R HA 0.142 4.481 4.340 -0.000 0.000 0.300 224 R C 0.302 176.638 176.300 0.060 0.000 1.069 224 R CA -0.092 56.069 56.100 0.101 0.000 0.984 224 R CB 0.366 30.724 30.300 0.098 0.000 1.003 224 R HN 0.580 nan 8.270 nan 0.000 0.459 225 D N 0.000 120.428 120.400 0.047 0.000 6.856 225 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 225 D CA 0.000 54.018 54.000 0.030 0.000 0.868 225 D CB 0.000 40.816 40.800 0.026 0.000 0.688 225 D HN 0.000 nan 8.370 nan 0.000 0.683