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 3ilp_1_A DATA FIRST_RESID 8 DATA SEQUENCE YTFRCLQMSS FANRSWSRTD SVVWLGDLQT HRWSNDSATI SFTKPWSQGK DATA SEQUENCE LSNQQWEKLQ HMFQVYRVSF TRDIQELVKM MXXKEDYPIE IQLSAGcEMY DATA SEQUENCE XXXASESFLH VAFQGKYVVR FWGTSWQTVP GAPSWLDLPI KVLNADQGTS DATA SEQUENCE ATVQMLLNDT cPLFVRGLLE AGKSDLEKQE KPVAWLSSVP SSAXGHRQLV DATA SEQUENCE cHVSGFYPKP VWVMWMRGDQ EQQGTHRGDF LPNADETWYL QATLDVEAGE DATA SEQUENCE EAGLAcRVKH SSLGGQDIIL YW 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.924 175.900 0.040 0.000 1.272 8 Y CA 0.000 58.119 58.100 0.032 0.000 1.940 8 Y CB 0.000 38.495 38.460 0.058 0.000 1.050 9 T N 3.831 118.542 114.554 0.261 0.000 2.770 9 T HA 0.383 4.734 4.350 0.001 0.000 0.283 9 T C -1.271 173.669 174.700 0.399 0.000 0.988 9 T CA -0.402 61.864 62.100 0.276 0.000 0.957 9 T CB 0.272 69.254 68.868 0.189 0.000 0.930 9 T HN 0.351 nan 8.240 nan 0.000 0.443 10 F N 4.500 124.597 119.950 0.245 0.000 2.411 10 F HA 0.535 5.063 4.527 0.003 0.000 0.355 10 F C 0.278 176.243 175.800 0.275 0.000 1.117 10 F CA -0.966 57.179 58.000 0.243 0.000 1.139 10 F CB 0.424 39.523 39.000 0.166 0.000 1.120 10 F HN 0.371 nan 8.300 nan 0.000 0.493 11 R N 5.767 126.158 120.500 -0.183 0.000 2.451 11 R HA 0.456 4.796 4.340 0.001 0.000 0.307 11 R C -1.516 174.664 176.300 -0.199 0.000 0.965 11 R CA -0.694 55.389 56.100 -0.028 0.000 0.865 11 R CB 1.213 31.645 30.300 0.220 0.000 1.174 11 R HN 0.598 nan 8.270 nan 0.000 0.455 12 C N 4.959 124.130 119.300 -0.215 0.000 2.265 12 C HA 0.457 4.918 4.460 0.001 0.000 0.332 12 C C 0.107 175.115 174.990 0.030 0.000 1.248 12 C CA -0.770 58.165 59.018 -0.138 0.000 1.727 12 C CB -0.430 27.207 27.740 -0.172 0.000 2.348 12 C HN 0.632 nan 8.230 nan 0.000 0.519 13 L N 4.043 125.317 121.223 0.085 0.000 2.319 13 L HA 0.515 4.856 4.340 0.001 0.000 0.281 13 L C -0.060 176.874 176.870 0.106 0.000 1.005 13 L CA -0.055 54.870 54.840 0.143 0.000 0.828 13 L CB 1.001 43.196 42.059 0.228 0.000 1.227 13 L HN 0.687 nan 8.230 nan 0.000 0.415 14 Q N 5.615 125.476 119.800 0.101 0.000 2.282 14 Q HA 0.642 4.983 4.340 0.001 0.000 0.260 14 Q C -1.106 174.944 176.000 0.083 0.000 0.964 14 Q CA -0.787 55.054 55.803 0.063 0.000 0.880 14 Q CB 2.014 30.772 28.738 0.032 0.000 1.286 14 Q HN 0.661 nan 8.270 nan 0.000 0.445 15 M N 1.192 120.829 119.600 0.061 0.000 2.151 15 M HA 0.554 5.035 4.480 0.001 0.000 0.290 15 M C -1.598 174.744 176.300 0.070 0.000 0.965 15 M CA -0.656 54.702 55.300 0.096 0.000 0.930 15 M CB 1.904 34.566 32.600 0.103 0.000 1.560 15 M HN 0.289 nan 8.290 nan 0.000 0.438 16 S N 1.929 117.721 115.700 0.153 0.000 2.502 16 S HA 0.701 5.171 4.470 0.001 0.000 0.304 16 S C -0.607 174.110 174.600 0.195 0.000 1.097 16 S CA -0.600 57.679 58.200 0.133 0.000 1.045 16 S CB 2.098 65.529 63.200 0.386 0.000 1.019 16 S HN 0.730 nan 8.310 nan 0.000 0.481 17 S N 2.355 118.056 115.700 0.003 0.000 2.502 17 S HA 0.656 5.126 4.470 0.001 0.000 0.304 17 S C -1.269 173.336 174.600 0.007 0.000 1.097 17 S CA -0.582 57.725 58.200 0.178 0.000 1.045 17 S CB 0.403 63.769 63.200 0.277 0.000 1.019 17 S HN 0.533 nan 8.310 nan 0.000 0.481 18 F N 1.505 121.663 119.950 0.346 0.000 2.403 18 F HA 0.548 5.077 4.527 0.002 0.000 0.355 18 F C 0.896 176.922 175.800 0.377 0.000 1.119 18 F CA -0.916 57.313 58.000 0.381 0.000 1.007 18 F CB 1.281 40.527 39.000 0.410 0.000 1.194 18 F HN 0.728 nan 8.300 nan 0.000 0.443 19 A N 3.012 126.072 122.820 0.401 0.000 1.984 19 A HA 0.220 4.541 4.320 0.001 0.000 0.214 19 A C 0.453 177.865 177.584 -0.287 0.000 1.173 19 A CA 1.136 53.215 52.037 0.070 0.000 0.673 19 A CB -0.318 18.562 19.000 -0.200 0.000 0.830 19 A HN 0.821 nan 8.150 nan 0.000 0.453 20 N N -4.984 113.359 118.700 -0.596 0.000 3.339 20 N HA 0.385 5.126 4.740 0.001 0.000 0.275 20 N C 0.312 175.383 175.510 -0.732 0.000 1.514 20 N CA 0.130 52.487 53.050 -1.155 0.000 0.879 20 N CB 0.137 38.360 38.487 -0.440 0.000 1.557 20 N HN 0.065 nan 8.380 nan 0.000 0.524 21 R N -0.227 120.043 120.500 -0.383 0.000 2.200 21 R HA 0.020 4.360 4.340 0.001 0.000 0.234 21 R C 1.577 177.886 176.300 0.015 0.000 1.127 21 R CA 2.173 58.258 56.100 -0.025 0.000 0.989 21 R CB -1.666 28.663 30.300 0.048 0.000 0.869 21 R HN 0.856 nan 8.270 nan 0.000 0.459 22 S N -4.500 111.198 115.700 -0.002 0.000 2.701 22 S HA 0.245 4.716 4.470 0.001 0.000 0.242 22 S C -0.266 174.383 174.600 0.082 0.000 1.025 22 S CA -0.676 57.545 58.200 0.035 0.000 1.016 22 S CB -0.220 62.998 63.200 0.029 0.000 0.977 22 S HN 0.651 nan 8.310 nan 0.000 0.546 23 W N 2.644 123.884 121.300 -0.100 0.000 2.647 23 W HA 0.676 5.335 4.660 -0.002 0.000 0.328 23 W C -0.840 175.610 176.519 -0.115 0.000 1.018 23 W CA -0.203 57.081 57.345 -0.102 0.000 1.245 23 W CB 1.761 31.159 29.460 -0.104 0.000 1.356 23 W HN 0.221 nan 8.180 nan 0.000 0.443 24 S N 5.642 121.032 115.700 -0.516 0.000 2.537 24 S HA 0.824 5.295 4.470 0.001 0.000 0.270 24 S C -1.305 172.724 174.600 -0.952 0.000 1.142 24 S CA -1.151 56.665 58.200 -0.640 0.000 0.870 24 S CB 1.969 64.811 63.200 -0.598 0.000 1.112 24 S HN 0.759 nan 8.310 nan 0.000 0.466 25 R N 0.472 120.485 120.500 -0.812 0.000 2.668 25 R HA 0.788 5.129 4.340 0.001 0.000 0.272 25 R C -1.674 174.388 176.300 -0.397 0.000 1.019 25 R CA -0.723 55.017 56.100 -0.599 0.000 0.894 25 R CB 1.672 31.615 30.300 -0.596 0.000 1.228 25 R HN 0.537 nan 8.270 nan 0.000 0.460 26 T N 1.720 116.070 114.554 -0.340 0.000 2.841 26 T HA 0.415 4.766 4.350 0.001 0.000 0.285 26 T C -1.453 173.073 174.700 -0.290 0.000 0.991 26 T CA -0.691 61.248 62.100 -0.268 0.000 0.966 26 T CB 1.280 69.980 68.868 -0.280 0.000 0.962 26 T HN 0.531 nan 8.240 nan 0.000 0.438 27 D N 1.533 121.824 120.400 -0.182 0.000 2.671 27 D HA 0.604 5.245 4.640 0.001 0.000 0.232 27 D C -0.791 175.473 176.300 -0.060 0.000 1.114 27 D CA -0.514 53.402 54.000 -0.140 0.000 0.858 27 D CB 2.473 43.231 40.800 -0.069 0.000 1.544 27 D HN 0.350 nan 8.370 nan 0.000 0.471 28 S N 0.149 115.846 115.700 -0.005 0.000 2.570 28 S HA 0.700 5.171 4.470 0.001 0.000 0.286 28 S C -0.456 174.178 174.600 0.056 0.000 1.099 28 S CA -0.762 57.471 58.200 0.054 0.000 0.913 28 S CB 2.208 65.471 63.200 0.105 0.000 1.085 28 S HN 0.384 nan 8.310 nan 0.000 0.480 29 V N -0.434 119.497 119.914 0.028 0.000 2.962 29 V HA 0.952 5.072 4.120 0.001 0.000 0.313 29 V C -1.069 174.939 176.094 -0.144 0.000 1.099 29 V CA -0.728 61.519 62.300 -0.090 0.000 0.971 29 V CB 1.599 33.348 31.823 -0.123 0.000 1.028 29 V HN 0.573 nan 8.190 nan 0.000 0.430 30 V N 2.519 122.265 119.914 -0.281 0.000 2.656 30 V HA 0.635 4.755 4.120 0.001 0.000 0.307 30 V C -1.235 174.673 176.094 -0.309 0.000 1.051 30 V CA -0.330 61.849 62.300 -0.202 0.000 0.893 30 V CB 1.892 33.700 31.823 -0.026 0.000 0.999 30 V HN 1.019 nan 8.190 nan 0.000 0.426 31 W N 4.238 125.513 121.300 -0.041 0.000 2.785 31 W HA 0.737 5.393 4.660 -0.006 0.000 0.333 31 W C -0.899 175.701 176.519 0.135 0.000 1.062 31 W CA -0.655 56.733 57.345 0.070 0.000 1.233 31 W CB 1.954 31.462 29.460 0.080 0.000 1.413 31 W HN 0.394 nan 8.180 nan 0.000 0.489 32 L N 4.090 125.630 121.223 0.528 0.000 2.318 32 L HA 0.792 5.133 4.340 0.001 0.000 0.277 32 L C 0.634 177.825 176.870 0.535 0.000 1.008 32 L CA 0.739 55.904 54.840 0.541 0.000 0.846 32 L CB 0.376 42.737 42.059 0.503 0.000 1.220 32 L HN 0.798 nan 8.230 nan 0.000 0.423 33 G N 4.619 113.738 108.800 0.533 0.000 2.596 33 G HA2 -0.402 3.559 3.960 0.001 0.000 0.304 33 G HA3 -0.402 3.559 3.960 0.001 0.000 0.304 33 G C 0.319 175.453 174.900 0.390 0.000 1.189 33 G CA 0.635 46.015 45.100 0.467 0.000 0.986 33 G HN 0.963 nan 8.290 nan 0.000 0.548 34 D N 0.661 121.324 120.400 0.438 0.000 2.368 34 D HA 0.321 4.962 4.640 0.001 0.000 0.218 34 D C 0.880 177.521 176.300 0.569 0.000 1.112 34 D CA 0.007 54.263 54.000 0.426 0.000 0.834 34 D CB -0.133 40.998 40.800 0.552 0.000 0.953 34 D HN 0.552 nan 8.370 nan 0.000 0.505 35 L N 0.878 122.466 121.223 0.608 0.000 2.296 35 L HA 0.333 4.674 4.340 0.001 0.000 0.286 35 L C 0.308 177.425 176.870 0.410 0.000 1.023 35 L CA -0.913 54.218 54.840 0.485 0.000 0.812 35 L CB 1.975 44.260 42.059 0.377 0.000 1.223 35 L HN -0.058 nan 8.230 nan 0.000 0.421 36 Q N 1.300 121.145 119.800 0.075 0.000 2.289 36 Q HA 0.061 4.402 4.340 0.001 0.000 0.273 36 Q C 0.644 176.435 176.000 -0.350 0.000 1.029 36 Q CA 0.214 55.710 55.803 -0.511 0.000 0.896 36 Q CB 1.019 29.256 28.738 -0.835 0.000 1.182 36 Q HN 0.814 nan 8.270 nan 0.000 0.385 37 T N -0.126 114.245 114.554 -0.305 0.000 2.971 37 T HA 0.201 4.551 4.350 0.001 0.000 0.252 37 T C -0.253 174.091 174.700 -0.595 0.000 1.022 37 T CA 0.064 61.903 62.100 -0.435 0.000 0.980 37 T CB 0.212 68.981 68.868 -0.166 0.000 1.044 37 T HN 0.685 nan 8.240 nan 0.000 0.501 38 H N 0.449 119.401 119.070 -0.197 0.000 3.037 38 H HA 0.720 5.276 4.556 0.001 0.000 0.355 38 H C -0.786 174.472 175.328 -0.117 0.000 1.263 38 H CA -1.149 54.856 56.048 -0.072 0.000 1.129 38 H CB 1.477 31.276 29.762 0.062 0.000 1.861 38 H HN 0.341 nan 8.280 nan 0.000 0.546 39 R N 1.016 121.577 120.500 0.102 0.000 2.725 39 R HA 0.511 4.852 4.340 0.001 0.000 0.277 39 R C -1.880 174.554 176.300 0.222 0.000 0.987 39 R CA -0.942 55.208 56.100 0.083 0.000 0.901 39 R CB 1.970 32.272 30.300 0.004 0.000 1.207 39 R HN 0.592 nan 8.270 nan 0.000 0.463 40 W N 3.362 124.648 121.300 -0.023 0.000 2.563 40 W HA 0.352 5.012 4.660 -0.000 0.000 0.301 40 W C -0.995 175.503 176.519 -0.034 0.000 1.006 40 W CA -0.928 56.403 57.345 -0.023 0.000 1.382 40 W CB 1.574 31.007 29.460 -0.046 0.000 1.262 40 W HN 0.670 nan 8.180 nan 0.000 0.403 41 S N 3.326 119.108 115.700 0.137 0.000 2.576 41 S HA 0.005 4.476 4.470 0.001 0.000 0.276 41 S C 1.329 175.783 174.600 -0.244 0.000 1.339 41 S CA 0.328 58.498 58.200 -0.050 0.000 1.039 41 S CB 0.845 64.047 63.200 0.004 0.000 0.902 41 S HN 0.590 nan 8.310 nan 0.000 0.516 42 N N 2.626 121.163 118.700 -0.272 0.000 2.137 42 N HA -0.149 4.592 4.740 0.001 0.000 0.190 42 N C 0.819 176.196 175.510 -0.221 0.000 1.017 42 N CA 2.115 54.971 53.050 -0.323 0.000 0.859 42 N CB -0.097 38.214 38.487 -0.294 0.000 1.002 42 N HN 0.649 nan 8.380 nan 0.000 0.428 43 D N -1.092 119.229 120.400 -0.131 0.000 2.348 43 D HA -0.032 4.608 4.640 0.001 0.000 0.216 43 D C 0.122 176.409 176.300 -0.021 0.000 0.970 43 D CA 0.490 54.445 54.000 -0.074 0.000 0.889 43 D CB -0.073 40.699 40.800 -0.046 0.000 0.912 43 D HN 0.123 nan 8.370 nan 0.000 0.524 44 S N -0.480 115.232 115.700 0.019 0.000 2.451 44 S HA 0.503 4.974 4.470 0.001 0.000 0.301 44 S C 0.922 175.675 174.600 0.254 0.000 1.116 44 S CA -0.526 57.752 58.200 0.131 0.000 1.093 44 S CB 1.773 65.093 63.200 0.201 0.000 1.017 44 S HN 0.059 nan 8.310 nan 0.000 0.482 45 A N 3.664 126.604 122.820 0.201 0.000 2.015 45 A HA 0.164 4.485 4.320 0.001 0.000 0.219 45 A C 1.195 178.975 177.584 0.327 0.000 1.163 45 A CA 1.464 53.642 52.037 0.237 0.000 0.646 45 A CB -0.782 18.288 19.000 0.115 0.000 0.806 45 A HN 0.953 nan 8.150 nan 0.000 0.448 46 T N -2.615 112.068 114.554 0.215 0.000 2.912 46 T HA 0.671 5.022 4.350 0.001 0.000 0.288 46 T C -0.254 174.287 174.700 -0.265 0.000 1.030 46 T CA -0.749 61.317 62.100 -0.057 0.000 1.020 46 T CB 1.295 70.133 68.868 -0.050 0.000 1.056 46 T HN 0.126 nan 8.240 nan 0.000 0.480 47 I N 2.409 122.589 120.570 -0.650 0.000 2.648 47 I HA 0.223 4.394 4.170 0.001 0.000 0.284 47 I C 0.561 176.651 176.117 -0.046 0.000 1.153 47 I CA 0.021 61.039 61.300 -0.470 0.000 1.426 47 I CB 0.738 38.528 38.000 -0.350 0.000 1.381 47 I HN 0.652 nan 8.210 nan 0.000 0.571 48 S N 5.840 121.581 115.700 0.069 0.000 2.509 48 S HA 0.557 5.028 4.470 0.001 0.000 0.297 48 S C -0.467 174.234 174.600 0.167 0.000 1.118 48 S CA -0.634 57.579 58.200 0.022 0.000 1.074 48 S CB 0.998 64.213 63.200 0.024 0.000 1.038 48 S HN 0.180 nan 8.310 nan 0.000 0.498 49 F N 2.358 122.229 119.950 -0.132 0.000 2.412 49 F HA 0.330 4.856 4.527 -0.000 0.000 0.348 49 F C 1.827 177.436 175.800 -0.318 0.000 1.102 49 F CA -1.331 56.479 58.000 -0.317 0.000 1.196 49 F CB 0.730 39.520 39.000 -0.350 0.000 1.144 49 F HN 0.687 nan 8.300 nan 0.000 0.541 50 T N -1.120 113.274 114.554 -0.266 0.000 3.132 50 T HA 0.315 4.665 4.350 0.001 0.000 0.274 50 T C 0.222 174.671 174.700 -0.419 0.000 1.011 50 T CA -0.277 61.652 62.100 -0.285 0.000 0.899 50 T CB 0.069 68.773 68.868 -0.273 0.000 1.089 50 T HN 0.237 nan 8.240 nan 0.000 0.543 51 K N 1.092 121.136 120.400 -0.592 0.000 2.512 51 K HA 0.434 4.755 4.320 0.001 0.000 0.263 51 K C -2.572 173.643 176.600 -0.642 0.000 0.966 51 K CA -2.198 53.604 56.287 -0.809 0.000 0.851 51 K CB 1.909 33.394 32.500 -1.691 0.000 1.395 51 K HN -0.320 nan 8.250 nan 0.000 0.440 52 P HA -0.104 nan 4.420 nan 0.000 0.219 52 P C 0.480 177.661 177.300 -0.198 0.000 1.146 52 P CA 1.286 64.264 63.100 -0.203 0.000 0.808 52 P CB 0.120 31.808 31.700 -0.019 0.000 0.779 53 W N -2.922 118.223 121.300 -0.259 0.000 3.102 53 W HA 0.451 5.112 4.660 0.002 0.000 0.401 53 W C 0.531 176.772 176.519 -0.463 0.000 1.070 53 W CA -0.276 56.886 57.345 -0.304 0.000 1.921 53 W CB -1.234 28.086 29.460 -0.234 0.000 1.118 53 W HN -0.194 nan 8.180 nan 0.000 0.647 54 S N 1.377 116.583 115.700 -0.824 0.000 2.419 54 S HA -0.286 4.185 4.470 0.001 0.000 0.235 54 S C 1.729 175.736 174.600 -0.988 0.000 1.019 54 S CA 1.691 59.210 58.200 -1.136 0.000 0.982 54 S CB -0.225 61.956 63.200 -1.699 0.000 0.789 54 S HN 0.407 nan 8.310 nan 0.000 0.490 55 Q N 0.468 119.620 119.800 -1.080 0.000 2.482 55 Q HA 0.164 4.505 4.340 0.001 0.000 0.209 55 Q C 1.319 177.291 176.000 -0.047 0.000 0.961 55 Q CA 0.393 55.816 55.803 -0.633 0.000 0.945 55 Q CB -0.293 28.169 28.738 -0.461 0.000 1.012 55 Q HN 0.523 nan 8.270 nan 0.000 0.515 56 G N 1.502 110.233 108.800 -0.116 0.000 2.596 56 G HA2 -0.384 3.576 3.960 0.001 0.000 0.295 56 G HA3 -0.384 3.576 3.960 0.001 0.000 0.295 56 G C 0.154 175.032 174.900 -0.036 0.000 1.240 56 G CA 0.427 45.453 45.100 -0.123 0.000 0.985 56 G HN 0.403 nan 8.290 nan 0.000 0.555 57 K N 0.161 120.556 120.400 -0.008 0.000 2.397 57 K HA 0.329 4.650 4.320 0.001 0.000 0.202 57 K C 0.747 177.399 176.600 0.086 0.000 1.022 57 K CA -0.255 56.044 56.287 0.019 0.000 1.141 57 K CB 0.068 32.561 32.500 -0.012 0.000 0.857 57 K HN 0.333 nan 8.250 nan 0.000 0.514 58 L N 2.597 123.923 121.223 0.171 0.000 2.410 58 L HA 0.021 4.362 4.340 0.001 0.000 0.273 58 L C 1.020 177.993 176.870 0.171 0.000 1.152 58 L CA -0.162 54.806 54.840 0.214 0.000 0.855 58 L CB 0.636 42.911 42.059 0.360 0.000 1.129 58 L HN 0.175 nan 8.230 nan 0.000 0.463 59 S N 2.361 118.145 115.700 0.140 0.000 2.580 59 S HA 0.026 4.497 4.470 0.001 0.000 0.266 59 S C 1.071 175.774 174.600 0.172 0.000 1.354 59 S CA -0.571 57.701 58.200 0.120 0.000 1.008 59 S CB 0.716 63.968 63.200 0.087 0.000 0.898 59 S HN 0.620 nan 8.310 nan 0.000 0.555 60 N N 1.946 120.733 118.700 0.145 0.000 2.061 60 N HA -0.158 4.583 4.740 0.001 0.000 0.193 60 N C 2.485 178.101 175.510 0.177 0.000 1.030 60 N CA 2.059 55.215 53.050 0.176 0.000 0.856 60 N CB -1.505 37.051 38.487 0.115 0.000 1.023 60 N HN 0.909 nan 8.380 nan 0.000 0.424 61 Q N 1.275 121.142 119.800 0.112 0.000 2.030 61 Q HA -0.178 4.162 4.340 0.001 0.000 0.204 61 Q C 2.067 178.111 176.000 0.073 0.000 0.986 61 Q CA 2.123 57.971 55.803 0.074 0.000 0.843 61 Q CB -1.160 27.604 28.738 0.044 0.000 0.904 61 Q HN 0.649 nan 8.270 nan 0.000 0.420 62 Q N -1.300 118.558 119.800 0.096 0.000 2.124 62 Q HA -0.097 4.244 4.340 0.001 0.000 0.202 62 Q C 2.076 178.137 176.000 0.102 0.000 0.977 62 Q CA 1.204 57.055 55.803 0.080 0.000 0.850 62 Q CB -0.233 28.562 28.738 0.095 0.000 0.901 62 Q HN 0.861 nan 8.270 nan 0.000 0.429 63 W N 2.124 123.445 121.300 0.035 0.000 2.381 63 W HA -0.180 4.480 4.660 0.000 0.000 0.301 63 W C 1.288 177.823 176.519 0.027 0.000 1.205 63 W CA 1.360 58.733 57.345 0.047 0.000 1.285 63 W CB 0.162 29.701 29.460 0.132 0.000 1.133 63 W HN 0.159 nan 8.180 nan 0.000 0.521 64 E N 0.715 120.917 120.200 0.004 0.000 2.058 64 E HA -0.290 4.061 4.350 0.001 0.000 0.194 64 E C 1.909 178.427 176.600 -0.137 0.000 0.997 64 E CA 1.657 58.012 56.400 -0.075 0.000 0.801 64 E CB -0.853 28.856 29.700 0.015 0.000 0.746 64 E HN 0.349 nan 8.360 nan 0.000 0.450 65 K N 0.622 120.958 120.400 -0.107 0.000 2.032 65 K HA -0.174 4.147 4.320 0.001 0.000 0.209 65 K C 2.322 178.821 176.600 -0.169 0.000 1.048 65 K CA 0.999 57.221 56.287 -0.109 0.000 0.927 65 K CB -0.202 32.245 32.500 -0.087 0.000 0.712 65 K HN 0.002 nan 8.250 nan 0.000 0.441 66 L N 1.745 122.808 121.223 -0.267 0.000 2.012 66 L HA -0.220 4.121 4.340 0.001 0.000 0.210 66 L C 2.516 179.153 176.870 -0.389 0.000 1.073 66 L CA 1.894 56.512 54.840 -0.371 0.000 0.748 66 L CB -0.723 41.075 42.059 -0.434 0.000 0.891 66 L HN 0.353 nan 8.230 nan 0.000 0.431 67 Q N -1.691 117.778 119.800 -0.552 0.000 2.084 67 Q HA -0.292 4.049 4.340 0.001 0.000 0.202 67 Q C 2.365 178.242 176.000 -0.205 0.000 0.978 67 Q CA 1.715 57.235 55.803 -0.472 0.000 0.844 67 Q CB -0.418 27.934 28.738 -0.642 0.000 0.898 67 Q HN 0.707 nan 8.270 nan 0.000 0.426 68 H N 0.332 119.275 119.070 -0.212 0.000 2.352 68 H HA -0.168 4.389 4.556 0.002 0.000 0.299 68 H C 2.023 177.303 175.328 -0.080 0.000 1.097 68 H CA 1.819 57.802 56.048 -0.108 0.000 1.311 68 H CB -0.166 29.541 29.762 -0.091 0.000 1.377 68 H HN 0.400 nan 8.280 nan 0.000 0.504 69 M N -0.154 119.399 119.600 -0.078 0.000 2.080 69 M HA -0.209 4.272 4.480 0.001 0.000 0.260 69 M C 1.867 178.077 176.300 -0.151 0.000 1.068 69 M CA 1.713 56.909 55.300 -0.173 0.000 1.109 69 M CB -0.372 32.008 32.600 -0.365 0.000 1.342 69 M HN 0.129 nan 8.290 nan 0.000 0.405 70 F N 0.886 120.801 119.950 -0.059 0.000 2.171 70 F HA -0.212 4.317 4.527 0.003 0.000 0.300 70 F C 2.521 178.515 175.800 0.323 0.000 1.090 70 F CA 1.528 59.594 58.000 0.110 0.000 1.293 70 F CB -0.837 38.101 39.000 -0.103 0.000 1.013 70 F HN 0.292 nan 8.300 nan 0.000 0.486 71 Q N -0.252 119.713 119.800 0.276 0.000 2.050 71 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 71 Q C 2.399 178.470 176.000 0.119 0.000 0.980 71 Q CA 1.765 57.730 55.803 0.270 0.000 0.840 71 Q CB -0.471 28.278 28.738 0.020 0.000 0.898 71 Q HN 0.258 nan 8.270 nan 0.000 0.424 72 V N 0.235 120.133 119.914 -0.028 0.000 2.343 72 V HA -0.284 3.837 4.120 0.001 0.000 0.247 72 V C 1.969 178.127 176.094 0.107 0.000 1.051 72 V CA 1.987 64.285 62.300 -0.004 0.000 1.036 72 V CB -0.745 31.059 31.823 -0.031 0.000 0.654 72 V HN 0.418 nan 8.190 nan 0.000 0.451 73 Y N 1.493 121.842 120.300 0.083 0.000 2.181 73 Y HA -0.257 4.293 4.550 0.000 0.000 0.288 73 Y C 2.746 178.765 175.900 0.197 0.000 1.146 73 Y CA 2.225 60.411 58.100 0.143 0.000 1.164 73 Y CB -0.374 38.178 38.460 0.153 0.000 0.982 73 Y HN 0.083 nan 8.280 nan 0.000 0.515 74 R N -0.096 120.379 120.500 -0.042 0.000 2.073 74 R HA -0.144 4.197 4.340 0.001 0.000 0.234 74 R C 2.042 178.258 176.300 -0.140 0.000 1.134 74 R CA 2.101 58.069 56.100 -0.221 0.000 0.952 74 R CB -0.577 29.615 30.300 -0.180 0.000 0.850 74 R HN 0.360 nan 8.270 nan 0.000 0.433 75 V N 0.358 120.238 119.914 -0.056 0.000 2.295 75 V HA -0.239 3.882 4.120 0.001 0.000 0.246 75 V C 2.294 178.376 176.094 -0.021 0.000 1.049 75 V CA 2.192 64.472 62.300 -0.033 0.000 1.024 75 V CB -0.459 31.355 31.823 -0.014 0.000 0.648 75 V HN 0.375 nan 8.190 nan 0.000 0.447 76 S N -0.363 115.325 115.700 -0.019 0.000 2.383 76 S HA -0.166 4.305 4.470 0.001 0.000 0.227 76 S C 1.759 176.348 174.600 -0.019 0.000 1.026 76 S CA 1.773 59.971 58.200 -0.003 0.000 0.981 76 S CB -0.469 62.757 63.200 0.042 0.000 0.818 76 S HN 0.620 nan 8.310 nan 0.000 0.472 77 F N 2.674 122.477 119.950 -0.245 0.000 2.102 77 F HA -0.180 4.347 4.527 0.001 0.000 0.298 77 F C 2.400 178.172 175.800 -0.047 0.000 1.105 77 F CA 1.730 59.597 58.000 -0.222 0.000 1.239 77 F CB -0.965 37.725 39.000 -0.516 0.000 0.991 77 F HN 0.088 nan 8.300 nan 0.000 0.474 78 T N 1.099 115.712 114.554 0.099 0.000 2.684 78 T HA -0.242 4.109 4.350 0.001 0.000 0.267 78 T C 2.088 176.813 174.700 0.041 0.000 1.036 78 T CA 1.705 63.900 62.100 0.159 0.000 1.148 78 T CB -0.429 68.513 68.868 0.122 0.000 0.863 78 T HN 0.299 nan 8.240 nan 0.000 0.436 79 R N 0.997 121.487 120.500 -0.017 0.000 2.080 79 R HA -0.155 4.186 4.340 0.001 0.000 0.236 79 R C 1.897 178.140 176.300 -0.096 0.000 1.137 79 R CA 2.046 58.125 56.100 -0.035 0.000 0.943 79 R CB -0.379 29.905 30.300 -0.027 0.000 0.846 79 R HN 0.276 nan 8.270 nan 0.000 0.431 80 D N 0.700 121.010 120.400 -0.151 0.000 2.123 80 D HA -0.168 4.473 4.640 0.001 0.000 0.196 80 D C 1.985 178.118 176.300 -0.278 0.000 0.992 80 D CA 1.149 55.034 54.000 -0.192 0.000 0.833 80 D CB -0.160 40.521 40.800 -0.198 0.000 0.954 80 D HN 0.250 nan 8.370 nan 0.000 0.455 81 I N 1.120 121.426 120.570 -0.440 0.000 2.179 81 I HA -0.199 3.971 4.170 0.001 0.000 0.242 81 I C 2.314 178.189 176.117 -0.403 0.000 1.088 81 I CA 1.095 62.061 61.300 -0.557 0.000 1.357 81 I CB -1.147 36.254 38.000 -0.998 0.000 1.051 81 I HN 0.070 nan 8.210 nan 0.000 0.409 82 Q N 0.737 120.393 119.800 -0.240 0.000 2.181 82 Q HA -0.208 4.133 4.340 0.001 0.000 0.205 82 Q C 2.099 178.053 176.000 -0.077 0.000 0.980 82 Q CA 1.360 57.119 55.803 -0.073 0.000 0.862 82 Q CB -0.196 28.585 28.738 0.072 0.000 0.905 82 Q HN 0.616 nan 8.270 nan 0.000 0.429 83 E N 0.173 120.312 120.200 -0.101 0.000 2.107 83 E HA -0.138 4.212 4.350 0.001 0.000 0.191 83 E C 1.965 178.497 176.600 -0.114 0.000 0.982 83 E CA 0.334 56.682 56.400 -0.086 0.000 0.809 83 E CB -0.019 29.635 29.700 -0.077 0.000 0.756 83 E HN 0.081 nan 8.360 nan 0.000 0.459 84 L N 0.665 121.793 121.223 -0.158 0.000 2.017 84 L HA -0.173 4.168 4.340 0.001 0.000 0.208 84 L C 2.197 178.944 176.870 -0.205 0.000 1.073 84 L CA 1.412 56.150 54.840 -0.170 0.000 0.745 84 L CB -0.387 41.558 42.059 -0.190 0.000 0.894 84 L HN -0.036 nan 8.230 nan 0.000 0.432 85 V N -0.221 119.548 119.914 -0.242 0.000 2.287 85 V HA -0.348 3.773 4.120 0.001 0.000 0.248 85 V C 2.608 178.586 176.094 -0.194 0.000 1.053 85 V CA 2.158 64.289 62.300 -0.283 0.000 1.027 85 V CB -0.794 30.829 31.823 -0.334 0.000 0.646 85 V HN 0.498 nan 8.190 nan 0.000 0.447 86 K N -0.751 119.581 120.400 -0.112 0.000 2.211 86 K HA -0.159 4.162 4.320 0.001 0.000 0.204 86 K C 2.075 178.624 176.600 -0.084 0.000 1.047 86 K CA 1.565 57.812 56.287 -0.067 0.000 0.935 86 K CB -0.116 32.364 32.500 -0.034 0.000 0.728 86 K HN 0.429 nan 8.250 nan 0.000 0.452 87 M N -0.051 119.484 119.600 -0.108 0.000 2.388 87 M HA -0.000 4.481 4.480 0.001 0.000 0.265 87 M C 0.693 176.914 176.300 -0.132 0.000 1.088 87 M CA 0.398 55.637 55.300 -0.101 0.000 1.134 87 M CB 0.146 32.692 32.600 -0.089 0.000 1.384 87 M HN 0.048 nan 8.290 nan 0.000 0.447 92 E N 1.742 121.715 120.200 -0.378 0.000 2.176 92 E HA 0.353 4.704 4.350 0.001 0.000 0.267 92 E C -1.258 175.141 176.600 -0.335 0.000 0.893 92 E CA -0.204 55.955 56.400 -0.401 0.000 0.761 92 E CB 1.929 31.179 29.700 -0.749 0.000 1.133 92 E HN 0.230 nan 8.360 nan 0.000 0.409 93 D N 0.695 120.950 120.400 -0.242 0.000 2.798 93 D HA 0.272 4.912 4.640 0.001 0.000 0.308 93 D C -0.596 175.565 176.300 -0.232 0.000 1.187 93 D CA -0.477 53.331 54.000 -0.320 0.000 1.033 93 D CB 0.985 41.687 40.800 -0.164 0.000 1.445 93 D HN 0.246 nan 8.370 nan 0.000 0.550 94 Y N 0.591 120.910 120.300 0.031 0.000 2.300 94 Y HA 0.307 4.857 4.550 0.001 0.000 0.328 94 Y C -1.178 174.743 175.900 0.035 0.000 1.270 94 Y CA -1.107 57.029 58.100 0.059 0.000 1.352 94 Y CB 0.004 38.505 38.460 0.069 0.000 1.286 94 Y HN 0.027 nan 8.280 nan 0.000 0.536 95 P HA 0.338 nan 4.420 nan 0.000 0.277 95 P C -1.065 176.376 177.300 0.235 0.000 1.240 95 P CA -0.106 63.161 63.100 0.278 0.000 0.798 95 P CB 1.263 33.051 31.700 0.148 0.000 0.979 96 I N 1.762 122.544 120.570 0.353 0.000 2.418 96 I HA 0.222 4.393 4.170 0.001 0.000 0.287 96 I C 0.110 176.450 176.117 0.370 0.000 1.008 96 I CA -0.650 60.828 61.300 0.297 0.000 1.104 96 I CB 1.912 40.093 38.000 0.302 0.000 1.264 96 I HN 0.148 nan 8.210 nan 0.000 0.438 97 E N 7.509 127.834 120.200 0.208 0.000 2.145 97 E HA 0.564 4.915 4.350 0.001 0.000 0.270 97 E C -0.787 175.989 176.600 0.294 0.000 0.906 97 E CA -0.438 56.107 56.400 0.242 0.000 0.761 97 E CB 2.583 32.360 29.700 0.128 0.000 1.116 97 E HN 0.452 nan 8.360 nan 0.000 0.408 98 I N 2.325 123.147 120.570 0.419 0.000 2.509 98 I HA 0.256 4.427 4.170 0.001 0.000 0.293 98 I C -0.057 176.275 176.117 0.358 0.000 1.020 98 I CA -0.687 60.885 61.300 0.454 0.000 1.088 98 I CB 1.689 40.063 38.000 0.624 0.000 1.267 98 I HN 0.178 nan 8.210 nan 0.000 0.430 99 Q N 5.509 125.498 119.800 0.315 0.000 2.377 99 Q HA 0.754 5.094 4.340 0.001 0.000 0.271 99 Q C -1.633 174.533 176.000 0.277 0.000 1.077 99 Q CA -0.847 55.108 55.803 0.253 0.000 0.820 99 Q CB 3.176 32.040 28.738 0.211 0.000 1.347 99 Q HN 0.378 nan 8.270 nan 0.000 0.444 100 L N 0.686 122.050 121.223 0.233 0.000 2.408 100 L HA 0.574 4.915 4.340 0.001 0.000 0.268 100 L C -0.770 176.238 176.870 0.229 0.000 0.986 100 L CA -0.263 54.735 54.840 0.264 0.000 0.820 100 L CB 2.394 44.602 42.059 0.248 0.000 1.303 100 L HN 0.492 nan 8.230 nan 0.000 0.411 101 S N 1.839 117.701 115.700 0.271 0.000 2.707 101 S HA 0.921 5.392 4.470 0.001 0.000 0.312 101 S C -0.926 173.874 174.600 0.335 0.000 1.116 101 S CA -0.240 58.123 58.200 0.272 0.000 1.078 101 S CB 0.849 64.190 63.200 0.235 0.000 0.997 101 S HN 0.783 nan 8.310 nan 0.000 0.477 102 A N 3.339 126.270 122.820 0.186 0.000 2.435 102 A HA 1.037 5.358 4.320 0.001 0.000 0.304 102 A C 0.417 177.763 177.584 -0.398 0.000 1.064 102 A CA -0.132 51.852 52.037 -0.087 0.000 0.727 102 A CB 1.368 20.351 19.000 -0.029 0.000 1.284 102 A HN 1.586 nan 8.150 nan 0.000 0.415 103 G N -0.924 107.293 108.800 -0.972 0.000 2.513 103 G HA2 0.541 4.502 3.960 0.001 0.000 0.182 103 G HA3 0.541 4.502 3.960 0.001 0.000 0.182 103 G C -0.582 173.869 174.900 -0.748 0.000 1.190 103 G CA 0.508 45.259 45.100 -0.582 0.000 0.987 103 G HN 2.430 nan 8.290 nan 0.000 0.479 104 c N -1.474 117.016 118.600 -0.183 0.000 3.239 104 c HA 0.843 5.414 4.570 0.001 0.000 0.329 104 c C -0.904 173.340 174.090 0.256 0.000 1.252 104 c CA -1.143 55.215 56.329 0.048 0.000 1.323 104 c CB 1.176 43.715 42.510 0.049 0.000 1.663 104 c HN 0.916 nan 8.230 nan 0.000 0.487 105 E N 1.948 122.258 120.200 0.183 0.000 2.151 105 E HA 0.546 4.897 4.350 0.001 0.000 0.275 105 E C -0.633 175.763 176.600 -0.341 0.000 0.936 105 E CA -0.437 55.928 56.400 -0.058 0.000 0.777 105 E CB 1.357 30.981 29.700 -0.128 0.000 1.108 105 E HN 0.553 nan 8.360 nan 0.000 0.401 106 M N 3.254 122.681 119.600 -0.288 0.000 2.129 106 M HA 0.339 4.820 4.480 0.001 0.000 0.348 106 M C -0.913 175.200 176.300 -0.310 0.000 1.116 106 M CA -0.521 54.654 55.300 -0.209 0.000 1.022 106 M CB -0.121 32.473 32.600 -0.010 0.000 1.599 106 M HN 0.484 nan 8.290 nan 0.000 0.449 112 S N -0.232 115.607 115.700 0.232 0.000 2.596 112 S HA 0.826 5.297 4.470 0.001 0.000 0.270 112 S C -1.024 173.722 174.600 0.244 0.000 1.155 112 S CA -0.385 57.929 58.200 0.189 0.000 0.827 112 S CB 1.921 65.163 63.200 0.070 0.000 1.130 112 S HN 1.281 nan 8.310 nan 0.000 0.467 113 E N 0.366 120.716 120.200 0.251 0.000 2.256 113 E HA 0.639 4.990 4.350 0.001 0.000 0.268 113 E C -1.224 175.523 176.600 0.246 0.000 0.877 113 E CA -0.523 56.044 56.400 0.278 0.000 0.757 113 E CB 2.033 31.977 29.700 0.407 0.000 1.183 113 E HN 0.652 nan 8.360 nan 0.000 0.418 114 S N 2.768 118.577 115.700 0.182 0.000 2.690 114 S HA 0.747 5.218 4.470 0.001 0.000 0.291 114 S C -0.988 173.735 174.600 0.204 0.000 1.138 114 S CA -0.620 57.619 58.200 0.066 0.000 1.013 114 S CB 0.529 63.717 63.200 -0.021 0.000 1.053 114 S HN 0.451 nan 8.310 nan 0.000 0.539 115 F N -0.317 119.703 119.950 0.116 0.000 2.668 115 F HA 0.795 5.322 4.527 0.000 0.000 0.309 115 F C -1.505 174.333 175.800 0.064 0.000 1.117 115 F CA -1.271 56.786 58.000 0.094 0.000 0.951 115 F CB 1.267 40.196 39.000 -0.119 0.000 1.323 115 F HN 0.453 nan 8.300 nan 0.000 0.451 116 L N 2.948 124.383 121.223 0.354 0.000 2.611 116 L HA 0.491 4.831 4.340 0.001 0.000 0.263 116 L C -1.831 175.409 176.870 0.618 0.000 0.969 116 L CA -0.074 54.967 54.840 0.335 0.000 0.894 116 L CB 1.314 43.489 42.059 0.193 0.000 1.229 116 L HN 0.944 nan 8.230 nan 0.000 0.416 117 H N 3.161 122.488 119.070 0.428 0.000 2.524 117 H HA 0.690 5.246 4.556 0.001 0.000 0.353 117 H C -1.018 174.565 175.328 0.425 0.000 1.136 117 H CA -1.168 55.136 56.048 0.427 0.000 1.193 117 H CB 2.729 32.581 29.762 0.150 0.000 1.558 117 H HN 0.247 nan 8.280 nan 0.000 0.515 118 V N 1.765 122.055 119.914 0.626 0.000 2.604 118 V HA 0.606 4.727 4.120 0.001 0.000 0.305 118 V C -0.266 176.113 176.094 0.474 0.000 1.043 118 V CA -0.736 61.863 62.300 0.499 0.000 0.888 118 V CB 1.462 33.567 31.823 0.469 0.000 0.995 118 V HN 0.898 nan 8.190 nan 0.000 0.429 119 A N 3.975 127.036 122.820 0.401 0.000 2.356 119 A HA 0.936 5.256 4.320 0.001 0.000 0.323 119 A C -1.393 176.427 177.584 0.393 0.000 1.119 119 A CA -0.484 51.773 52.037 0.367 0.000 0.790 119 A CB 1.525 20.700 19.000 0.291 0.000 1.273 119 A HN 0.900 nan 8.150 nan 0.000 0.452 120 F N 1.448 121.510 119.950 0.185 0.000 2.518 120 F HA 0.456 4.985 4.527 0.003 0.000 0.323 120 F C 0.383 176.279 175.800 0.161 0.000 1.129 120 F CA -0.469 57.638 58.000 0.179 0.000 0.920 120 F CB 1.638 40.732 39.000 0.157 0.000 1.160 120 F HN 0.700 nan 8.300 nan 0.000 0.440 121 Q N 4.241 123.778 119.800 -0.438 0.000 2.461 121 Q HA -0.215 4.125 4.340 0.001 0.000 0.273 121 Q C 1.051 176.987 176.000 -0.106 0.000 1.163 121 Q CA 1.418 56.994 55.803 -0.378 0.000 0.929 121 Q CB -2.069 26.297 28.738 -0.620 0.000 1.334 121 Q HN 1.702 nan 8.270 nan 0.000 0.499 122 G N -0.549 108.258 108.800 0.011 0.000 2.157 122 G HA2 -0.326 3.635 3.960 0.001 0.000 0.239 122 G HA3 -0.326 3.635 3.960 0.001 0.000 0.239 122 G C -0.035 174.920 174.900 0.092 0.000 0.982 122 G CA 0.474 45.609 45.100 0.059 0.000 0.650 122 G HN 0.361 nan 8.290 nan 0.000 0.527 123 K N -0.176 120.297 120.400 0.122 0.000 2.426 123 K HA 0.535 4.856 4.320 0.001 0.000 0.254 123 K C -0.319 176.427 176.600 0.243 0.000 0.936 123 K CA -1.229 55.153 56.287 0.159 0.000 0.801 123 K CB 1.041 33.612 32.500 0.119 0.000 1.139 123 K HN 0.096 nan 8.250 nan 0.000 0.424 124 Y N 4.805 125.157 120.300 0.086 0.000 2.729 124 Y HA 0.006 4.558 4.550 0.002 0.000 0.331 124 Y C 0.511 176.445 175.900 0.057 0.000 1.208 124 Y CA 0.479 58.625 58.100 0.076 0.000 1.521 124 Y CB 0.449 38.924 38.460 0.025 0.000 1.233 124 Y HN 0.393 nan 8.280 nan 0.000 0.539 125 V N 3.624 123.524 119.914 -0.024 0.000 3.431 125 V HA 0.395 4.515 4.120 0.001 0.000 0.255 125 V C -0.152 175.789 176.094 -0.256 0.000 1.403 125 V CA 0.213 62.406 62.300 -0.179 0.000 1.101 125 V CB 0.194 31.989 31.823 -0.046 0.000 0.891 125 V HN 0.366 nan 8.190 nan 0.000 0.446 126 V N 2.385 122.241 119.914 -0.097 0.000 2.888 126 V HA 0.682 4.802 4.120 0.001 0.000 0.309 126 V C -0.625 175.634 176.094 0.276 0.000 1.114 126 V CA -0.663 61.684 62.300 0.078 0.000 0.940 126 V CB 2.301 34.254 31.823 0.217 0.000 1.021 126 V HN 0.818 nan 8.190 nan 0.000 0.426 127 R N 2.704 123.373 120.500 0.282 0.000 2.867 127 R HA 0.698 5.039 4.340 0.001 0.000 0.268 127 R C -1.677 174.865 176.300 0.404 0.000 1.014 127 R CA -0.700 55.668 56.100 0.447 0.000 0.946 127 R CB 2.121 32.647 30.300 0.377 0.000 1.208 127 R HN 0.492 nan 8.270 nan 0.000 0.477 128 F N 2.184 122.247 119.950 0.187 0.000 2.410 128 F HA 0.437 4.965 4.527 0.001 0.000 0.349 128 F C -0.994 174.916 175.800 0.184 0.000 1.117 128 F CA -0.208 57.717 58.000 -0.126 0.000 1.104 128 F CB 1.136 39.754 39.000 -0.637 0.000 1.122 128 F HN 0.512 nan 8.300 nan 0.000 0.483 129 W N 8.375 129.389 121.300 -0.476 0.000 2.756 129 W HA 0.419 5.079 4.660 0.001 0.000 0.333 129 W C 0.198 176.528 176.519 -0.314 0.000 1.025 129 W CA -0.106 57.123 57.345 -0.193 0.000 1.246 129 W CB 1.620 31.034 29.460 -0.078 0.000 1.358 129 W HN 0.930 nan 8.180 nan 0.000 0.444 130 G N 2.881 111.275 108.800 -0.677 0.000 3.879 130 G HA2 -0.411 3.550 3.960 0.001 0.000 0.318 130 G HA3 -0.411 3.550 3.960 0.001 0.000 0.318 130 G C 0.637 175.382 174.900 -0.258 0.000 1.344 130 G CA 1.818 46.597 45.100 -0.534 0.000 1.024 130 G HN 1.112 nan 8.290 nan 0.000 0.681 131 T N -2.236 112.117 114.554 -0.335 0.000 3.144 131 T HA 0.633 4.984 4.350 0.001 0.000 0.290 131 T C 0.303 174.779 174.700 -0.372 0.000 0.966 131 T CA 1.345 63.344 62.100 -0.169 0.000 0.907 131 T CB 0.185 69.017 68.868 -0.060 0.000 1.152 131 T HN 2.179 nan 8.240 nan 0.000 0.532 132 S N -0.458 114.670 115.700 -0.953 0.000 2.570 132 S HA 0.658 5.129 4.470 0.001 0.000 0.270 132 S C -1.636 172.425 174.600 -0.899 0.000 1.149 132 S CA -1.205 56.577 58.200 -0.696 0.000 0.837 132 S CB 0.446 63.537 63.200 -0.182 0.000 1.124 132 S HN 0.374 nan 8.310 nan 0.000 0.465 133 W N 1.641 122.804 121.300 -0.229 0.000 2.216 133 W HA 0.506 5.166 4.660 0.000 0.000 0.326 133 W C 0.625 177.124 176.519 -0.034 0.000 1.319 133 W CA 0.012 57.352 57.345 -0.008 0.000 1.213 133 W CB 0.416 29.965 29.460 0.150 0.000 1.171 133 W HN 0.636 nan 8.180 nan 0.000 0.557 134 Q N 1.446 121.367 119.800 0.202 0.000 2.372 134 Q HA 0.363 4.704 4.340 0.001 0.000 0.273 134 Q C -0.209 175.821 176.000 0.050 0.000 1.078 134 Q CA -1.006 54.850 55.803 0.089 0.000 0.806 134 Q CB 2.221 30.981 28.738 0.037 0.000 1.332 134 Q HN 0.477 nan 8.270 nan 0.000 0.435 135 T N -1.850 112.690 114.554 -0.023 0.000 2.904 135 T HA 0.468 4.818 4.350 0.001 0.000 0.290 135 T C 0.510 175.112 174.700 -0.163 0.000 1.018 135 T CA -0.821 61.215 62.100 -0.107 0.000 1.075 135 T CB 0.769 69.554 68.868 -0.139 0.000 0.986 135 T HN 0.435 nan 8.240 nan 0.000 0.523 136 V N -0.810 118.943 119.914 -0.268 0.000 2.743 136 V HA 0.593 4.714 4.120 0.001 0.000 0.301 136 V C -2.716 173.248 176.094 -0.216 0.000 1.057 136 V CA -2.681 59.436 62.300 -0.305 0.000 1.006 136 V CB 0.135 31.621 31.823 -0.561 0.000 1.024 136 V HN 0.714 nan 8.190 nan 0.000 0.473 137 P HA 0.352 nan 4.420 nan 0.000 0.265 137 P C 0.925 178.159 177.300 -0.110 0.000 1.193 137 P CA 1.683 64.713 63.100 -0.116 0.000 0.765 137 P CB 0.791 32.438 31.700 -0.088 0.000 0.823 138 G N 1.697 110.441 108.800 -0.094 0.000 2.195 138 G HA2 -0.167 3.794 3.960 0.001 0.000 0.246 138 G HA3 -0.167 3.794 3.960 0.001 0.000 0.246 138 G C 0.468 175.313 174.900 -0.091 0.000 0.984 138 G CA -0.044 45.011 45.100 -0.075 0.000 0.633 138 G HN 0.846 nan 8.290 nan 0.000 0.525 139 A N 0.972 123.708 122.820 -0.141 0.000 2.445 139 A HA 0.626 4.947 4.320 0.001 0.000 0.242 139 A C -1.155 176.297 177.584 -0.221 0.000 1.075 139 A CA -0.252 51.675 52.037 -0.184 0.000 0.777 139 A CB -0.120 18.735 19.000 -0.242 0.000 1.013 139 A HN 0.252 nan 8.150 nan 0.000 0.493 140 P HA 0.058 nan 4.420 nan 0.000 0.266 140 P C 0.904 177.916 177.300 -0.478 0.000 1.195 140 P CA 0.471 63.354 63.100 -0.361 0.000 0.768 140 P CB 0.672 32.072 31.700 -0.500 0.000 0.838 141 S N 2.346 117.909 115.700 -0.229 0.000 2.447 141 S HA -0.122 4.349 4.470 0.001 0.000 0.233 141 S C 1.573 176.100 174.600 -0.121 0.000 1.006 141 S CA 0.210 58.323 58.200 -0.145 0.000 0.957 141 S CB -1.026 62.153 63.200 -0.035 0.000 0.773 141 S HN 0.723 nan 8.310 nan 0.000 0.507 142 W N 1.267 122.529 121.300 -0.063 0.000 2.525 142 W HA 0.154 4.814 4.660 0.000 0.000 0.259 142 W C 1.054 177.508 176.519 -0.108 0.000 1.253 142 W CA -0.165 57.131 57.345 -0.082 0.000 1.262 142 W CB -0.791 28.614 29.460 -0.091 0.000 1.122 142 W HN 0.280 nan 8.180 nan 0.000 0.607 143 L N 1.049 121.932 121.223 -0.566 0.000 2.313 143 L HA -0.125 4.215 4.340 0.001 0.000 0.214 143 L C 2.232 178.981 176.870 -0.201 0.000 1.119 143 L CA 0.980 55.536 54.840 -0.472 0.000 0.809 143 L CB -0.631 41.014 42.059 -0.692 0.000 0.933 143 L HN -0.206 nan 8.230 nan 0.000 0.449 144 D N 0.169 120.479 120.400 -0.149 0.000 2.092 144 D HA -0.218 4.423 4.640 0.001 0.000 0.193 144 D C 2.035 178.311 176.300 -0.040 0.000 0.994 144 D CA 1.233 55.183 54.000 -0.082 0.000 0.828 144 D CB -0.106 40.658 40.800 -0.061 0.000 0.963 144 D HN 0.116 nan 8.370 nan 0.000 0.450 145 L N 1.080 122.292 121.223 -0.017 0.000 1.994 145 L HA -0.061 4.280 4.340 0.001 0.000 0.208 145 L C -1.043 175.821 176.870 -0.010 0.000 1.071 145 L CA 1.854 56.692 54.840 -0.002 0.000 0.745 145 L CB -1.518 40.549 42.059 0.013 0.000 0.892 145 L HN 0.011 nan 8.230 nan 0.000 0.431 146 P HA -0.153 nan 4.420 nan 0.000 0.218 146 P C 2.043 179.306 177.300 -0.061 0.000 1.149 146 P CA 1.358 64.436 63.100 -0.037 0.000 0.817 146 P CB -0.126 31.555 31.700 -0.032 0.000 0.785 147 I N 0.316 120.850 120.570 -0.059 0.000 2.202 147 I HA -0.192 3.979 4.170 0.001 0.000 0.242 147 I C 2.419 178.548 176.117 0.020 0.000 1.091 147 I CA 1.448 62.728 61.300 -0.033 0.000 1.368 147 I CB -1.398 36.598 38.000 -0.007 0.000 1.058 147 I HN 0.003 nan 8.210 nan 0.000 0.410 148 K N 1.487 121.896 120.400 0.015 0.000 2.044 148 K HA -0.163 4.158 4.320 0.001 0.000 0.210 148 K C 1.988 178.607 176.600 0.031 0.000 1.049 148 K CA 1.689 57.993 56.287 0.030 0.000 0.927 148 K CB -0.616 31.893 32.500 0.016 0.000 0.713 148 K HN 0.118 nan 8.250 nan 0.000 0.443 149 V N 0.773 120.692 119.914 0.008 0.000 2.295 149 V HA -0.205 3.916 4.120 0.001 0.000 0.246 149 V C 2.293 178.393 176.094 0.011 0.000 1.049 149 V CA 1.687 63.991 62.300 0.006 0.000 1.024 149 V CB -0.564 31.253 31.823 -0.011 0.000 0.648 149 V HN 0.358 nan 8.190 nan 0.000 0.447 150 L N 0.917 122.126 121.223 -0.023 0.000 2.043 150 L HA -0.208 4.133 4.340 0.001 0.000 0.212 150 L C 2.149 179.081 176.870 0.102 0.000 1.075 150 L CA 2.009 56.821 54.840 -0.047 0.000 0.752 150 L CB -0.979 40.925 42.059 -0.258 0.000 0.891 150 L HN 0.331 nan 8.230 nan 0.000 0.432 151 N N -0.350 118.449 118.700 0.164 0.000 2.381 151 N HA -0.060 4.681 4.740 0.001 0.000 0.182 151 N C 1.690 177.299 175.510 0.166 0.000 1.025 151 N CA 1.103 54.301 53.050 0.247 0.000 0.888 151 N CB -0.189 38.419 38.487 0.202 0.000 0.965 151 N HN 0.521 nan 8.380 nan 0.000 0.438 152 A N 0.142 123.027 122.820 0.109 0.000 2.119 152 A HA -0.088 4.233 4.320 0.001 0.000 0.217 152 A C 0.794 178.432 177.584 0.090 0.000 1.153 152 A CA 0.427 52.514 52.037 0.083 0.000 0.692 152 A CB -0.115 18.917 19.000 0.054 0.000 0.799 152 A HN 0.081 nan 8.150 nan 0.000 0.458 153 D N -0.293 120.176 120.400 0.115 0.000 2.453 153 D HA 0.231 4.872 4.640 0.001 0.000 0.223 153 D C 1.011 177.399 176.300 0.146 0.000 1.183 153 D CA -0.172 53.897 54.000 0.115 0.000 0.933 153 D CB 0.836 41.705 40.800 0.114 0.000 1.038 153 D HN 0.236 nan 8.370 nan 0.000 0.513 154 Q N 2.928 122.795 119.800 0.111 0.000 2.123 154 Q HA 0.002 4.343 4.340 0.001 0.000 0.199 154 Q C 1.942 177.999 176.000 0.095 0.000 0.966 154 Q CA 1.901 57.769 55.803 0.108 0.000 0.845 154 Q CB -0.539 28.245 28.738 0.076 0.000 0.907 154 Q HN 0.561 nan 8.270 nan 0.000 0.439 155 G N -0.654 108.192 108.800 0.077 0.000 2.529 155 G HA2 -0.319 3.642 3.960 0.001 0.000 0.219 155 G HA3 -0.319 3.642 3.960 0.001 0.000 0.219 155 G C 1.459 176.402 174.900 0.071 0.000 1.177 155 G CA 1.536 46.672 45.100 0.061 0.000 0.773 155 G HN 0.466 nan 8.290 nan 0.000 0.573 156 T N 0.339 114.961 114.554 0.114 0.000 2.821 156 T HA -0.090 4.261 4.350 0.001 0.000 0.267 156 T C 2.656 177.451 174.700 0.157 0.000 1.046 156 T CA 1.539 63.727 62.100 0.145 0.000 1.139 156 T CB -0.279 68.719 68.868 0.217 0.000 0.871 156 T HN 0.349 nan 8.240 nan 0.000 0.454 157 S N 1.150 116.985 115.700 0.224 0.000 2.359 157 S HA -0.106 4.365 4.470 0.001 0.000 0.224 157 S C 2.405 177.055 174.600 0.085 0.000 1.035 157 S CA 1.417 59.767 58.200 0.251 0.000 1.018 157 S CB -0.540 62.848 63.200 0.312 0.000 0.876 157 S HN 0.510 nan 8.310 nan 0.000 0.448 158 A N 0.500 123.358 122.820 0.064 0.000 1.902 158 A HA -0.061 4.260 4.320 0.001 0.000 0.217 158 A C 2.393 179.947 177.584 -0.052 0.000 1.181 158 A CA 2.297 54.341 52.037 0.012 0.000 0.623 158 A CB -1.624 17.387 19.000 0.018 0.000 0.818 158 A HN 0.599 nan 8.150 nan 0.000 0.443 159 T N -0.238 114.280 114.554 -0.059 0.000 2.684 159 T HA -0.140 4.210 4.350 0.001 0.000 0.267 159 T C 1.880 176.459 174.700 -0.201 0.000 1.036 159 T CA 1.711 63.743 62.100 -0.113 0.000 1.148 159 T CB -0.492 68.322 68.868 -0.089 0.000 0.863 159 T HN 0.161 nan 8.240 nan 0.000 0.436 160 V N 1.597 121.338 119.914 -0.288 0.000 2.343 160 V HA -0.225 3.896 4.120 0.001 0.000 0.247 160 V C 2.615 178.404 176.094 -0.509 0.000 1.051 160 V CA 1.660 63.640 62.300 -0.534 0.000 1.036 160 V CB -0.732 30.473 31.823 -1.030 0.000 0.654 160 V HN 0.535 nan 8.190 nan 0.000 0.451 161 Q N -0.684 118.898 119.800 -0.363 0.000 2.050 161 Q HA -0.219 4.122 4.340 0.001 0.000 0.202 161 Q C 2.286 178.209 176.000 -0.128 0.000 0.980 161 Q CA 1.883 57.589 55.803 -0.162 0.000 0.840 161 Q CB -0.285 28.439 28.738 -0.023 0.000 0.898 161 Q HN 0.587 nan 8.270 nan 0.000 0.424 162 M N 0.286 119.813 119.600 -0.121 0.000 2.086 162 M HA -0.187 4.293 4.480 0.001 0.000 0.261 162 M C 2.195 178.428 176.300 -0.112 0.000 1.067 162 M CA 1.447 56.688 55.300 -0.098 0.000 1.116 162 M CB -0.404 32.141 32.600 -0.091 0.000 1.348 162 M HN 0.178 nan 8.290 nan 0.000 0.407 163 L N 0.076 121.205 121.223 -0.157 0.000 2.013 163 L HA -0.247 4.093 4.340 0.001 0.000 0.212 163 L C 2.396 179.201 176.870 -0.109 0.000 1.073 163 L CA 1.376 56.128 54.840 -0.148 0.000 0.753 163 L CB -0.631 41.307 42.059 -0.201 0.000 0.890 163 L HN 0.352 nan 8.230 nan 0.000 0.432 164 L N -0.961 120.179 121.223 -0.138 0.000 2.095 164 L HA -0.104 4.236 4.340 0.001 0.000 0.204 164 L C 2.143 178.977 176.870 -0.061 0.000 1.080 164 L CA 0.807 55.584 54.840 -0.105 0.000 0.759 164 L CB -0.460 41.524 42.059 -0.124 0.000 0.914 164 L HN 0.300 nan 8.230 nan 0.000 0.439 165 N N -0.440 118.223 118.700 -0.061 0.000 2.333 165 N HA -0.097 4.644 4.740 0.001 0.000 0.178 165 N C 1.024 176.519 175.510 -0.025 0.000 1.018 165 N CA 1.020 54.047 53.050 -0.038 0.000 0.882 165 N CB 0.037 38.499 38.487 -0.041 0.000 0.984 165 N HN 0.274 nan 8.380 nan 0.000 0.434 166 D N -1.402 118.979 120.400 -0.032 0.000 3.234 166 D HA 0.114 4.755 4.640 0.001 0.000 0.281 166 D C 1.662 177.955 176.300 -0.012 0.000 1.405 166 D CA 0.972 54.959 54.000 -0.021 0.000 1.115 166 D CB -0.661 40.122 40.800 -0.029 0.000 1.198 166 D HN -0.032 nan 8.370 nan 0.000 0.388 167 T N 0.409 114.949 114.554 -0.023 0.000 2.746 167 T HA -0.179 4.172 4.350 0.001 0.000 0.267 167 T C 2.121 176.842 174.700 0.035 0.000 1.039 167 T CA 1.119 63.216 62.100 -0.006 0.000 1.142 167 T CB -0.683 68.155 68.868 -0.050 0.000 0.866 167 T HN 0.207 nan 8.240 nan 0.000 0.444 168 c N 2.210 120.824 118.600 0.025 0.000 2.436 168 c HA -0.013 4.558 4.570 0.001 0.000 0.277 168 c C -0.326 173.770 174.090 0.010 0.000 1.241 168 c CA 0.769 57.131 56.329 0.054 0.000 1.721 168 c CB -1.230 41.313 42.510 0.055 0.000 2.043 168 c HN 0.404 nan 8.230 nan 0.000 0.472 169 P HA -0.052 nan 4.420 nan 0.000 0.216 169 P C 1.819 179.103 177.300 -0.026 0.000 1.153 169 P CA 1.128 64.218 63.100 -0.016 0.000 0.844 169 P CB -0.325 31.377 31.700 0.004 0.000 0.787 170 L N -1.736 119.491 121.223 0.007 0.000 1.989 170 L HA -0.183 4.157 4.340 0.001 0.000 0.211 170 L C 2.386 179.277 176.870 0.035 0.000 1.071 170 L CA 1.720 56.572 54.840 0.019 0.000 0.749 170 L CB -0.883 41.199 42.059 0.038 0.000 0.890 170 L HN -0.162 nan 8.230 nan 0.000 0.431 171 F N -0.422 119.464 119.950 -0.108 0.000 2.095 171 F HA -0.227 4.300 4.527 0.000 0.000 0.298 171 F C 2.184 177.841 175.800 -0.239 0.000 1.104 171 F CA 1.994 59.910 58.000 -0.141 0.000 1.232 171 F CB -0.707 38.204 39.000 -0.148 0.000 0.987 171 F HN -0.115 nan 8.300 nan 0.000 0.475 172 V N 0.945 120.601 119.914 -0.428 0.000 2.287 172 V HA -0.331 3.790 4.120 0.001 0.000 0.248 172 V C 2.585 178.463 176.094 -0.359 0.000 1.053 172 V CA 2.285 64.262 62.300 -0.539 0.000 1.027 172 V CB -0.725 30.870 31.823 -0.380 0.000 0.646 172 V HN 0.278 nan 8.190 nan 0.000 0.447 173 R N -0.033 120.334 120.500 -0.221 0.000 2.096 173 R HA -0.187 4.154 4.340 0.001 0.000 0.240 173 R C 2.481 178.659 176.300 -0.204 0.000 1.139 173 R CA 1.776 57.775 56.100 -0.168 0.000 0.952 173 R CB -1.051 29.191 30.300 -0.097 0.000 0.854 173 R HN 0.616 nan 8.270 nan 0.000 0.436 174 G N 1.169 109.845 108.800 -0.206 0.000 2.491 174 G HA2 -0.271 3.690 3.960 0.001 0.000 0.218 174 G HA3 -0.271 3.690 3.960 0.001 0.000 0.218 174 G C 1.455 176.182 174.900 -0.288 0.000 1.180 174 G CA 0.770 45.749 45.100 -0.202 0.000 0.774 174 G HN 0.158 nan 8.290 nan 0.000 0.562 175 L N -0.049 120.914 121.223 -0.433 0.000 2.013 175 L HA -0.116 4.225 4.340 0.001 0.000 0.212 175 L C 2.990 179.588 176.870 -0.453 0.000 1.073 175 L CA 0.817 55.421 54.840 -0.393 0.000 0.753 175 L CB -0.471 41.317 42.059 -0.451 0.000 0.890 175 L HN 0.213 nan 8.230 nan 0.000 0.432 176 L N -0.569 120.402 121.223 -0.419 0.000 2.042 176 L HA -0.245 4.095 4.340 0.001 0.000 0.210 176 L C 2.661 179.294 176.870 -0.394 0.000 1.076 176 L CA 1.463 56.040 54.840 -0.438 0.000 0.749 176 L CB -0.514 41.344 42.059 -0.334 0.000 0.893 176 L HN 0.373 nan 8.230 nan 0.000 0.432 177 E N 0.333 120.350 120.200 -0.304 0.000 2.046 177 E HA -0.204 4.147 4.350 0.001 0.000 0.190 177 E C 2.248 178.678 176.600 -0.284 0.000 0.982 177 E CA 1.056 57.310 56.400 -0.244 0.000 0.800 177 E CB 0.025 29.624 29.700 -0.168 0.000 0.756 177 E HN 0.424 nan 8.360 nan 0.000 0.449 178 A N 0.606 123.245 122.820 -0.301 0.000 1.902 178 A HA -0.070 4.251 4.320 0.001 0.000 0.217 178 A C 2.196 179.456 177.584 -0.541 0.000 1.181 178 A CA 1.650 53.523 52.037 -0.273 0.000 0.623 178 A CB -0.670 18.252 19.000 -0.129 0.000 0.818 178 A HN 0.389 nan 8.150 nan 0.000 0.443 179 G N -1.125 107.022 108.800 -1.089 0.000 3.284 179 G HA2 0.137 4.098 3.960 0.001 0.000 0.236 179 G HA3 0.137 4.098 3.960 0.001 0.000 0.236 179 G C 1.113 175.361 174.900 -1.086 0.000 1.158 179 G CA 0.579 44.398 45.100 -2.134 0.000 0.774 179 G HN 0.559 nan 8.290 nan 0.000 0.545 180 K N 1.402 121.426 120.400 -0.628 0.000 2.059 180 K HA -0.231 4.090 4.320 0.001 0.000 0.212 180 K C 2.678 179.132 176.600 -0.243 0.000 1.050 180 K CA 2.090 58.159 56.287 -0.362 0.000 0.927 180 K CB -0.141 32.212 32.500 -0.244 0.000 0.714 180 K HN 0.376 nan 8.250 nan 0.000 0.447 181 S N 0.047 115.618 115.700 -0.214 0.000 2.423 181 S HA -0.128 4.343 4.470 0.001 0.000 0.231 181 S C 1.373 175.937 174.600 -0.060 0.000 1.014 181 S CA 1.422 59.562 58.200 -0.100 0.000 0.965 181 S CB -0.145 63.016 63.200 -0.065 0.000 0.785 181 S HN 0.315 nan 8.310 nan 0.000 0.495 182 D N 1.511 121.857 120.400 -0.091 0.000 2.183 182 D HA 0.158 4.799 4.640 0.001 0.000 0.205 182 D C 1.896 178.201 176.300 0.009 0.000 0.962 182 D CA 0.690 54.695 54.000 0.009 0.000 0.849 182 D CB -0.327 40.605 40.800 0.219 0.000 0.978 182 D HN 0.385 nan 8.370 nan 0.000 0.488 183 L N 0.625 121.799 121.223 -0.080 0.000 2.217 183 L HA -0.040 4.301 4.340 0.001 0.000 0.211 183 L C 1.487 178.468 176.870 0.184 0.000 1.107 183 L CA 1.041 55.902 54.840 0.035 0.000 0.783 183 L CB -0.091 41.850 42.059 -0.197 0.000 0.919 183 L HN -0.057 nan 8.230 nan 0.000 0.442 184 E N 0.289 120.546 120.200 0.096 0.000 2.465 184 E HA 0.029 4.380 4.350 0.001 0.000 0.195 184 E C 0.115 176.812 176.600 0.162 0.000 1.028 184 E CA -0.226 56.254 56.400 0.132 0.000 0.899 184 E CB 0.306 30.039 29.700 0.055 0.000 1.032 184 E HN 0.419 nan 8.360 nan 0.000 0.468 185 K N 1.089 121.600 120.400 0.186 0.000 2.319 185 K HA 0.094 4.414 4.320 0.001 0.000 0.265 185 K C 0.023 176.806 176.600 0.305 0.000 1.000 185 K CA 0.027 56.418 56.287 0.174 0.000 0.943 185 K CB 0.714 33.257 32.500 0.071 0.000 0.950 185 K HN -0.235 nan 8.250 nan 0.000 0.485 186 Q N 2.094 122.041 119.800 0.244 0.000 2.320 186 Q HA 0.235 4.576 4.340 0.001 0.000 0.268 186 Q C -1.126 175.041 176.000 0.278 0.000 1.023 186 Q CA -0.526 55.455 55.803 0.296 0.000 0.744 186 Q CB 2.059 30.921 28.738 0.205 0.000 1.246 186 Q HN 0.638 nan 8.270 nan 0.000 0.462 187 E N 1.808 122.221 120.200 0.357 0.000 2.199 187 E HA 0.367 4.718 4.350 0.001 0.000 0.269 187 E C -0.625 176.123 176.600 0.247 0.000 0.899 187 E CA -0.669 55.887 56.400 0.259 0.000 0.772 187 E CB 2.191 32.027 29.700 0.227 0.000 1.155 187 E HN 0.250 nan 8.360 nan 0.000 0.408 188 K N 3.225 123.736 120.400 0.185 0.000 2.249 188 K HA 0.256 4.577 4.320 0.001 0.000 0.280 188 K C -2.142 174.541 176.600 0.138 0.000 1.033 188 K CA -1.581 54.799 56.287 0.155 0.000 0.946 188 K CB 0.466 33.048 32.500 0.136 0.000 1.005 188 K HN 0.219 nan 8.250 nan 0.000 0.469 189 P HA 0.027 nan 4.420 nan 0.000 0.271 189 P C -0.695 176.696 177.300 0.151 0.000 1.216 189 P CA -0.243 62.950 63.100 0.155 0.000 0.776 189 P CB 0.801 32.503 31.700 0.003 0.000 0.881 190 V N 2.521 122.563 119.914 0.213 0.000 2.448 190 V HA 0.607 4.728 4.120 0.001 0.000 0.295 190 V C 0.397 176.679 176.094 0.314 0.000 1.025 190 V CA -0.665 61.774 62.300 0.232 0.000 0.859 190 V CB 1.356 33.319 31.823 0.235 0.000 0.988 190 V HN 0.788 nan 8.190 nan 0.000 0.431 191 A N 4.948 127.919 122.820 0.251 0.000 2.337 191 A HA 1.021 5.342 4.320 0.001 0.000 0.331 191 A C -1.119 176.722 177.584 0.428 0.000 1.137 191 A CA -0.595 51.563 52.037 0.202 0.000 0.807 191 A CB 1.263 20.262 19.000 -0.000 0.000 1.250 191 A HN 1.231 nan 8.150 nan 0.000 0.468 192 W N 0.269 121.627 121.300 0.097 0.000 3.137 192 W HA 0.685 5.338 4.660 -0.011 0.000 0.324 192 W C -2.265 174.424 176.519 0.283 0.000 1.253 192 W CA -0.965 56.465 57.345 0.142 0.000 1.183 192 W CB 0.842 30.358 29.460 0.095 0.000 1.424 192 W HN 0.529 nan 8.180 nan 0.000 0.566 193 L N 3.647 125.162 121.223 0.487 0.000 2.334 193 L HA 0.812 5.153 4.340 0.001 0.000 0.276 193 L C 0.244 177.519 176.870 0.676 0.000 1.014 193 L CA -0.840 54.330 54.840 0.550 0.000 0.815 193 L CB 1.779 44.257 42.059 0.699 0.000 1.268 193 L HN 0.738 nan 8.230 nan 0.000 0.428 194 S N 0.576 116.661 115.700 0.642 0.000 2.705 194 S HA 0.870 5.341 4.470 0.001 0.000 0.280 194 S C -0.766 174.059 174.600 0.375 0.000 1.174 194 S CA -0.641 57.912 58.200 0.588 0.000 0.823 194 S CB 2.072 65.597 63.200 0.542 0.000 1.162 194 S HN 0.690 nan 8.310 nan 0.000 0.487 195 S N -0.744 115.155 115.700 0.331 0.000 2.570 195 S HA 0.840 5.311 4.470 0.001 0.000 0.270 195 S C -0.915 173.751 174.600 0.111 0.000 1.149 195 S CA -0.389 57.865 58.200 0.090 0.000 0.837 195 S CB 0.994 64.168 63.200 -0.043 0.000 1.124 195 S HN 2.035 nan 8.310 nan 0.000 0.465 196 V N -2.004 117.929 119.914 0.032 0.000 3.040 196 V HA 0.807 4.928 4.120 0.001 0.000 0.312 196 V C -3.138 172.964 176.094 0.014 0.000 1.115 196 V CA -2.814 59.511 62.300 0.043 0.000 0.998 196 V CB 0.960 32.808 31.823 0.043 0.000 1.042 196 V HN 0.757 nan 8.190 nan 0.000 0.433 197 P HA 0.330 nan 4.420 nan 0.000 0.269 197 P C -0.071 177.235 177.300 0.010 0.000 1.215 197 P CA 0.400 63.512 63.100 0.020 0.000 0.780 197 P CB 0.669 32.387 31.700 0.029 0.000 0.898 198 S N 0.655 116.364 115.700 0.015 0.000 2.448 198 S HA 0.429 4.900 4.470 0.001 0.000 0.271 198 S C 2.074 176.672 174.600 -0.004 0.000 1.145 198 S CA 0.299 58.501 58.200 0.002 0.000 1.022 198 S CB -0.418 62.789 63.200 0.012 0.000 1.202 198 S HN 0.550 nan 8.310 nan 0.000 0.479 199 S N -0.265 115.417 115.700 -0.030 0.000 2.414 199 S HA 0.536 5.006 4.470 0.001 0.000 0.227 199 S C 0.857 175.439 174.600 -0.029 0.000 1.022 199 S CA 1.039 59.217 58.200 -0.036 0.000 0.958 199 S CB -0.881 62.282 63.200 -0.061 0.000 0.797 199 S HN 1.528 nan 8.310 nan 0.000 0.493 203 H N 0.158 119.206 119.070 -0.038 0.000 2.651 203 H HA 0.867 5.423 4.556 0.001 0.000 0.353 203 H C 0.146 175.433 175.328 -0.069 0.000 1.178 203 H CA -0.503 55.509 56.048 -0.061 0.000 1.224 203 H CB 2.012 31.733 29.762 -0.068 0.000 1.702 203 H HN 0.444 nan 8.280 nan 0.000 0.550 204 R N 0.755 121.253 120.500 -0.002 0.000 2.651 204 R HA 0.243 4.584 4.340 0.001 0.000 0.278 204 R C -1.485 174.731 176.300 -0.140 0.000 1.010 204 R CA -0.823 55.236 56.100 -0.068 0.000 0.896 204 R CB 1.670 31.908 30.300 -0.104 0.000 1.211 204 R HN 0.677 nan 8.270 nan 0.000 0.456 205 Q N 5.028 124.744 119.800 -0.141 0.000 2.340 205 Q HA 0.339 4.680 4.340 0.001 0.000 0.259 205 Q C -1.137 174.682 176.000 -0.301 0.000 0.964 205 Q CA -0.546 55.136 55.803 -0.201 0.000 0.900 205 Q CB 0.952 29.620 28.738 -0.116 0.000 1.228 205 Q HN 0.517 nan 8.270 nan 0.000 0.449 206 L N 3.743 124.655 121.223 -0.519 0.000 2.350 206 L HA 0.519 4.860 4.340 0.001 0.000 0.275 206 L C -0.603 176.062 176.870 -0.341 0.000 1.099 206 L CA -0.949 53.483 54.840 -0.680 0.000 0.808 206 L CB 1.380 42.635 42.059 -1.339 0.000 1.149 206 L HN 0.390 nan 8.230 nan 0.000 0.442 207 V N 1.825 121.700 119.914 -0.065 0.000 2.483 207 V HA 0.212 4.333 4.120 0.001 0.000 0.297 207 V C -0.450 175.668 176.094 0.040 0.000 1.027 207 V CA -0.604 61.677 62.300 -0.032 0.000 0.855 207 V CB 1.871 33.552 31.823 -0.238 0.000 0.995 207 V HN 0.907 nan 8.190 nan 0.000 0.424 208 c N 6.636 125.223 118.600 -0.021 0.000 2.255 208 c HA 0.558 5.129 4.570 0.001 0.000 0.326 208 c C 0.117 173.877 174.090 -0.551 0.000 1.258 208 c CA -0.295 55.856 56.329 -0.297 0.000 1.676 208 c CB -0.938 41.216 42.510 -0.594 0.000 2.314 208 c HN 0.913 nan 8.230 nan 0.000 0.509 209 H N 4.112 122.793 119.070 -0.647 0.000 2.457 209 H HA 0.578 5.133 4.556 -0.001 0.000 0.335 209 H C -0.725 174.040 175.328 -0.940 0.000 1.115 209 H CA -0.412 55.010 56.048 -1.043 0.000 1.219 209 H CB 1.787 30.361 29.762 -1.980 0.000 1.471 209 H HN 0.472 nan 8.280 nan 0.000 0.491 210 V N 2.245 121.738 119.914 -0.703 0.000 2.524 210 V HA 0.224 4.345 4.120 0.001 0.000 0.297 210 V C -0.133 175.904 176.094 -0.094 0.000 1.035 210 V CA -0.566 61.557 62.300 -0.294 0.000 0.867 210 V CB 1.642 33.316 31.823 -0.248 0.000 1.004 210 V HN 0.727 nan 8.190 nan 0.000 0.426 211 S N 2.669 118.494 115.700 0.208 0.000 2.536 211 S HA 0.774 5.245 4.470 0.001 0.000 0.287 211 S C 0.604 175.405 174.600 0.336 0.000 1.101 211 S CA 0.577 58.990 58.200 0.354 0.000 0.950 211 S CB 1.709 65.272 63.200 0.605 0.000 1.056 211 S HN 2.053 nan 8.310 nan 0.000 0.481 212 G N 2.444 111.362 108.800 0.197 0.000 2.144 212 G HA2 -0.172 3.789 3.960 0.001 0.000 0.218 212 G HA3 -0.172 3.789 3.960 0.001 0.000 0.218 212 G C -0.152 174.835 174.900 0.146 0.000 0.988 212 G CA 0.202 45.387 45.100 0.142 0.000 0.659 212 G HN 1.177 nan 8.290 nan 0.000 0.522 213 F N -0.482 119.549 119.950 0.134 0.000 2.375 213 F HA 0.846 5.376 4.527 0.005 0.000 0.333 213 F C -0.195 175.775 175.800 0.284 0.000 1.104 213 F CA -2.212 55.787 58.000 -0.003 0.000 1.149 213 F CB 0.904 39.667 39.000 -0.393 0.000 1.190 213 F HN 0.135 nan 8.300 nan 0.000 0.533 214 Y N 3.629 124.131 120.300 0.336 0.000 2.480 214 Y HA 0.439 4.988 4.550 -0.001 0.000 0.329 214 Y C -2.814 173.409 175.900 0.538 0.000 1.127 214 Y CA -2.429 55.934 58.100 0.438 0.000 1.037 214 Y CB 2.366 40.983 38.460 0.262 0.000 1.320 214 Y HN 0.523 nan 8.280 nan 0.000 0.446 215 P HA 0.132 nan 4.420 nan 0.000 0.277 215 P C 0.033 177.342 177.300 0.016 0.000 1.276 215 P CA -0.132 62.632 63.100 -0.560 0.000 0.788 215 P CB 1.346 32.861 31.700 -0.308 0.000 1.114 216 K N -0.254 120.011 120.400 -0.225 0.000 2.063 216 K HA -0.056 4.265 4.320 0.001 0.000 0.208 216 K C -1.200 175.364 176.600 -0.060 0.000 1.048 216 K CA 1.114 57.213 56.287 -0.314 0.000 0.928 216 K CB -1.681 30.283 32.500 -0.893 0.000 0.713 216 K HN 0.467 nan 8.250 nan 0.000 0.442 217 P HA -0.034 nan 4.420 nan 0.000 0.264 217 P C -1.112 176.249 177.300 0.103 0.000 1.193 217 P CA 0.340 63.418 63.100 -0.037 0.000 0.763 217 P CB 1.242 32.890 31.700 -0.088 0.000 0.810 218 V N 4.634 124.623 119.914 0.126 0.000 3.204 218 V HA 0.654 4.775 4.120 0.001 0.000 0.298 218 V C -2.108 174.049 176.094 0.105 0.000 1.328 218 V CA -0.730 61.601 62.300 0.052 0.000 1.035 218 V CB 2.280 33.901 31.823 -0.337 0.000 1.095 218 V HN 0.607 nan 8.190 nan 0.000 0.442 219 W N 5.012 126.228 121.300 -0.140 0.000 2.715 219 W HA 0.788 5.449 4.660 0.002 0.000 0.331 219 W C -1.790 174.618 176.519 -0.185 0.000 1.031 219 W CA -0.412 56.856 57.345 -0.129 0.000 1.237 219 W CB 1.888 31.290 29.460 -0.097 0.000 1.378 219 W HN 0.470 nan 8.180 nan 0.000 0.454 220 V N 8.098 127.757 119.914 -0.425 0.000 2.482 220 V HA 0.550 4.670 4.120 0.001 0.000 0.295 220 V C -0.298 175.360 176.094 -0.727 0.000 1.026 220 V CA -0.820 61.204 62.300 -0.460 0.000 0.856 220 V CB 1.418 32.994 31.823 -0.410 0.000 1.001 220 V HN 0.521 nan 8.190 nan 0.000 0.424 221 M N 3.239 122.402 119.600 -0.729 0.000 2.433 221 M HA 0.429 4.910 4.480 0.001 0.000 0.290 221 M C -1.298 174.758 176.300 -0.406 0.000 1.173 221 M CA -0.429 54.498 55.300 -0.621 0.000 0.905 221 M CB 2.490 34.573 32.600 -0.861 0.000 1.692 221 M HN 0.649 nan 8.290 nan 0.000 0.462 222 W N 3.770 124.948 121.300 -0.204 0.000 2.190 222 W HA 0.435 5.093 4.660 -0.002 0.000 0.330 222 W C -0.019 176.456 176.519 -0.074 0.000 1.299 222 W CA -0.027 57.241 57.345 -0.127 0.000 1.215 222 W CB 0.541 29.922 29.460 -0.131 0.000 1.147 222 W HN 0.333 nan 8.180 nan 0.000 0.563 223 M N 2.966 122.682 119.600 0.194 0.000 2.572 223 M HA 0.389 4.869 4.480 0.001 0.000 0.299 223 M C -0.736 175.663 176.300 0.166 0.000 1.205 223 M CA -1.215 54.172 55.300 0.144 0.000 0.876 223 M CB 2.347 35.008 32.600 0.103 0.000 1.728 223 M HN 0.434 nan 8.290 nan 0.000 0.458 224 R N 0.512 121.092 120.500 0.132 0.000 2.352 224 R HA 0.530 4.871 4.340 0.001 0.000 0.304 224 R C 0.557 176.926 176.300 0.115 0.000 1.104 224 R CA 0.699 56.876 56.100 0.128 0.000 0.991 224 R CB 0.505 30.862 30.300 0.096 0.000 1.140 224 R HN 0.999 nan 8.270 nan 0.000 0.540 225 G N 3.366 112.247 108.800 0.136 0.000 2.565 225 G HA2 -0.371 3.589 3.960 0.001 0.000 0.295 225 G HA3 -0.371 3.589 3.960 0.001 0.000 0.295 225 G C 0.300 175.261 174.900 0.102 0.000 1.165 225 G CA 0.482 45.654 45.100 0.120 0.000 0.977 225 G HN 0.620 nan 8.290 nan 0.000 0.546 226 D N 1.462 121.910 120.400 0.080 0.000 2.349 226 D HA 0.119 4.760 4.640 0.001 0.000 0.215 226 D C 1.380 177.727 176.300 0.077 0.000 1.016 226 D CA 0.782 54.824 54.000 0.070 0.000 0.870 226 D CB 0.198 41.029 40.800 0.050 0.000 0.917 226 D HN 0.508 nan 8.370 nan 0.000 0.524 227 Q N 1.579 121.427 119.800 0.079 0.000 2.349 227 Q HA 0.096 4.437 4.340 0.001 0.000 0.254 227 Q C -0.578 175.474 176.000 0.088 0.000 0.980 227 Q CA -0.311 55.536 55.803 0.073 0.000 0.924 227 Q CB 0.635 29.408 28.738 0.058 0.000 1.209 227 Q HN 0.101 nan 8.270 nan 0.000 0.445 228 E N 3.094 123.351 120.200 0.094 0.000 2.415 228 E HA -0.022 4.328 4.350 0.001 0.000 0.263 228 E C -0.587 176.046 176.600 0.055 0.000 0.995 228 E CA 0.037 56.490 56.400 0.089 0.000 0.915 228 E CB 0.643 30.402 29.700 0.098 0.000 0.951 228 E HN 0.445 nan 8.360 nan 0.000 0.449 229 Q N 2.763 122.598 119.800 0.058 0.000 2.361 229 Q HA 0.033 4.374 4.340 0.001 0.000 0.250 229 Q C 0.344 176.350 176.000 0.010 0.000 1.023 229 Q CA 0.196 56.026 55.803 0.043 0.000 0.915 229 Q CB 1.038 29.823 28.738 0.078 0.000 1.238 229 Q HN 0.567 nan 8.270 nan 0.000 0.451 230 Q N 0.992 120.786 119.800 -0.009 0.000 2.488 230 Q HA -0.023 4.318 4.340 0.001 0.000 0.211 230 Q C 1.485 177.457 176.000 -0.045 0.000 0.967 230 Q CA 0.771 56.556 55.803 -0.030 0.000 0.926 230 Q CB 0.226 28.948 28.738 -0.027 0.000 0.992 230 Q HN 0.782 nan 8.270 nan 0.000 0.506 231 G N 0.768 109.541 108.800 -0.046 0.000 2.625 231 G HA2 -0.118 3.843 3.960 0.001 0.000 0.214 231 G HA3 -0.118 3.843 3.960 0.001 0.000 0.214 231 G C 0.481 175.352 174.900 -0.047 0.000 1.132 231 G CA 0.070 45.130 45.100 -0.066 0.000 0.782 231 G HN 0.165 nan 8.290 nan 0.000 0.538 232 T N 0.929 115.479 114.554 -0.005 0.000 2.822 232 T HA 0.041 4.392 4.350 0.001 0.000 0.288 232 T C -0.294 174.437 174.700 0.051 0.000 0.991 232 T CA 0.406 62.541 62.100 0.058 0.000 1.176 232 T CB 0.167 69.051 68.868 0.027 0.000 0.951 232 T HN 0.393 nan 8.240 nan 0.000 0.526 233 H N 3.535 122.570 119.070 -0.059 0.000 2.718 233 H HA 0.328 4.887 4.556 0.005 0.000 0.295 233 H C 0.302 175.567 175.328 -0.104 0.000 1.051 233 H CA -1.025 54.972 56.048 -0.084 0.000 1.260 233 H CB 0.469 30.183 29.762 -0.080 0.000 1.403 233 H HN 0.426 nan 8.280 nan 0.000 0.488 234 R N 3.478 123.969 120.500 -0.015 0.000 2.389 234 R HA 0.181 4.521 4.340 0.001 0.000 0.295 234 R C 0.124 176.258 176.300 -0.276 0.000 1.075 234 R CA -0.066 55.921 56.100 -0.188 0.000 1.005 234 R CB 0.820 31.006 30.300 -0.190 0.000 0.987 234 R HN 0.753 nan 8.270 nan 0.000 0.452 235 G N 2.196 110.814 108.800 -0.303 0.000 2.508 235 G HA2 0.052 4.013 3.960 0.001 0.000 0.278 235 G HA3 0.052 4.013 3.960 0.001 0.000 0.278 235 G C -0.622 174.151 174.900 -0.211 0.000 1.389 235 G CA -0.520 44.423 45.100 -0.261 0.000 1.050 235 G HN 0.591 nan 8.290 nan 0.000 0.522 236 D N -0.800 119.532 120.400 -0.113 0.000 2.329 236 D HA 0.295 4.936 4.640 0.001 0.000 0.246 236 D C -0.306 175.960 176.300 -0.057 0.000 1.111 236 D CA 0.042 54.014 54.000 -0.046 0.000 0.941 236 D CB 0.811 41.637 40.800 0.044 0.000 1.169 236 D HN 0.048 nan 8.370 nan 0.000 0.441 237 F N 0.628 120.593 119.950 0.024 0.000 2.504 237 F HA 0.191 4.717 4.527 -0.002 0.000 0.369 237 F C 0.477 176.452 175.800 0.292 0.000 1.082 237 F CA -0.117 57.925 58.000 0.071 0.000 1.216 237 F CB 0.267 39.074 39.000 -0.321 0.000 1.108 237 F HN -0.107 nan 8.300 nan 0.000 0.554 238 L N 6.233 127.817 121.223 0.602 0.000 2.346 238 L HA 0.506 4.847 4.340 0.001 0.000 0.276 238 L C -2.409 174.746 176.870 0.475 0.000 1.006 238 L CA -2.289 52.833 54.840 0.470 0.000 0.817 238 L CB 2.031 44.254 42.059 0.273 0.000 1.272 238 L HN 0.326 nan 8.230 nan 0.000 0.421 239 P HA 0.191 nan 4.420 nan 0.000 0.284 239 P C -1.183 176.062 177.300 -0.091 0.000 1.253 239 P CA -0.523 62.465 63.100 -0.187 0.000 0.800 239 P CB 1.023 32.561 31.700 -0.270 0.000 0.961 240 N N 0.974 119.592 118.700 -0.138 0.000 2.463 240 N HA 0.236 4.976 4.740 0.001 0.000 0.270 240 N C 1.195 176.641 175.510 -0.106 0.000 1.205 240 N CA -0.433 52.573 53.050 -0.074 0.000 0.974 240 N CB 0.664 39.138 38.487 -0.021 0.000 1.197 240 N HN 0.380 nan 8.380 nan 0.000 0.504 241 A N -0.029 122.756 122.820 -0.059 0.000 2.238 241 A HA -0.072 4.248 4.320 0.001 0.000 0.208 241 A C 0.483 178.031 177.584 -0.059 0.000 1.177 241 A CA 0.653 52.658 52.037 -0.052 0.000 0.804 241 A CB -0.252 18.730 19.000 -0.030 0.000 0.823 241 A HN 0.670 nan 8.150 nan 0.000 0.482 242 D N -0.644 119.715 120.400 -0.068 0.000 2.615 242 D HA 0.122 4.763 4.640 0.001 0.000 0.236 242 D C -0.215 176.026 176.300 -0.099 0.000 1.233 242 D CA -0.231 53.730 54.000 -0.065 0.000 0.829 242 D CB -0.941 39.836 40.800 -0.038 0.000 1.024 242 D HN 0.425 nan 8.370 nan 0.000 0.490 243 E N -0.253 119.865 120.200 -0.136 0.000 2.297 243 E HA -0.193 4.158 4.350 0.001 0.000 0.228 243 E C -0.370 176.117 176.600 -0.189 0.000 1.213 243 E CA 0.988 57.278 56.400 -0.185 0.000 0.712 243 E CB -1.970 27.628 29.700 -0.170 0.000 1.202 243 E HN 0.721 nan 8.360 nan 0.000 0.376 244 T N -3.740 110.697 114.554 -0.195 0.000 2.864 244 T HA 0.681 5.032 4.350 0.001 0.000 0.289 244 T C -0.643 173.840 174.700 -0.362 0.000 1.082 244 T CA -0.931 61.094 62.100 -0.126 0.000 1.009 244 T CB 1.465 70.323 68.868 -0.016 0.000 1.234 244 T HN 0.246 nan 8.240 nan 0.000 0.526 245 W N -0.207 120.903 121.300 -0.316 0.000 2.706 245 W HA 0.697 5.359 4.660 0.003 0.000 0.346 245 W C -1.044 175.183 176.519 -0.486 0.000 1.071 245 W CA -0.999 56.068 57.345 -0.464 0.000 1.206 245 W CB 1.667 30.672 29.460 -0.759 0.000 1.413 245 W HN 0.824 nan 8.180 nan 0.000 0.542 246 Y N 2.860 123.245 120.300 0.141 0.000 2.462 246 Y HA 0.735 5.303 4.550 0.030 0.000 0.346 246 Y C -1.584 174.471 175.900 0.260 0.000 0.976 246 Y CA -1.352 56.871 58.100 0.204 0.000 1.044 246 Y CB 1.381 39.945 38.460 0.173 0.000 1.230 246 Y HN 0.369 nan 8.280 nan 0.000 0.455 247 L N 5.928 127.059 121.223 -0.155 0.000 2.549 247 L HA 0.428 4.768 4.340 0.001 0.000 0.259 247 L C -1.911 174.655 176.870 -0.506 0.000 0.934 247 L CA -0.261 54.446 54.840 -0.222 0.000 0.865 247 L CB 2.298 44.197 42.059 -0.267 0.000 1.352 247 L HN 0.783 nan 8.230 nan 0.000 0.410 248 Q N 3.821 123.407 119.800 -0.357 0.000 2.413 248 Q HA 0.968 5.309 4.340 0.001 0.000 0.276 248 Q C -1.566 174.244 176.000 -0.316 0.000 1.099 248 Q CA -0.972 54.591 55.803 -0.400 0.000 0.814 248 Q CB 2.557 31.069 28.738 -0.377 0.000 1.379 248 Q HN 0.870 nan 8.270 nan 0.000 0.436 249 A N 1.329 123.978 122.820 -0.285 0.000 2.374 249 A HA 0.705 5.026 4.320 0.001 0.000 0.305 249 A C -0.408 177.204 177.584 0.046 0.000 1.053 249 A CA -0.465 51.480 52.037 -0.154 0.000 0.726 249 A CB 1.704 20.590 19.000 -0.188 0.000 1.229 249 A HN 0.818 nan 8.150 nan 0.000 0.431 250 T N -0.542 114.027 114.554 0.024 0.000 2.952 250 T HA 0.743 5.094 4.350 0.001 0.000 0.286 250 T C -0.738 173.916 174.700 -0.077 0.000 1.024 250 T CA -0.664 61.434 62.100 -0.003 0.000 1.029 250 T CB 1.355 70.171 68.868 -0.087 0.000 1.094 250 T HN 1.319 nan 8.240 nan 0.000 0.515 251 L N 1.640 122.637 121.223 -0.377 0.000 2.476 251 L HA 0.551 4.891 4.340 0.001 0.000 0.269 251 L C -1.255 175.366 176.870 -0.415 0.000 0.965 251 L CA -0.422 54.129 54.840 -0.481 0.000 0.845 251 L CB 1.985 43.463 42.059 -0.968 0.000 1.259 251 L HN 0.922 nan 8.230 nan 0.000 0.403 252 D N 3.367 123.627 120.400 -0.234 0.000 2.351 252 D HA 0.496 5.136 4.640 0.001 0.000 0.251 252 D C -0.709 175.501 176.300 -0.150 0.000 1.137 252 D CA 0.149 54.057 54.000 -0.153 0.000 0.879 252 D CB 1.159 41.921 40.800 -0.063 0.000 1.181 252 D HN 0.485 nan 8.370 nan 0.000 0.448 253 V N 0.409 120.230 119.914 -0.154 0.000 2.841 253 V HA 0.528 4.649 4.120 0.001 0.000 0.310 253 V C -0.274 175.653 176.094 -0.279 0.000 1.090 253 V CA -1.065 61.113 62.300 -0.203 0.000 0.930 253 V CB 1.751 33.390 31.823 -0.306 0.000 1.014 253 V HN 0.534 nan 8.190 nan 0.000 0.425 254 E N 2.121 122.083 120.200 -0.397 0.000 2.384 254 E HA 0.373 4.724 4.350 0.001 0.000 0.266 254 E C 1.449 177.867 176.600 -0.303 0.000 1.012 254 E CA 0.292 56.341 56.400 -0.586 0.000 0.901 254 E CB 1.702 31.149 29.700 -0.421 0.000 0.967 254 E HN 1.017 nan 8.360 nan 0.000 0.435 255 A N 3.752 126.422 122.820 -0.251 0.000 2.023 255 A HA -0.265 4.055 4.320 0.001 0.000 0.223 255 A C 2.020 179.563 177.584 -0.069 0.000 1.180 255 A CA 2.278 54.246 52.037 -0.114 0.000 0.659 255 A CB -0.917 18.040 19.000 -0.072 0.000 0.817 255 A HN 0.812 nan 8.150 nan 0.000 0.466 256 G N -0.043 108.705 108.800 -0.086 0.000 2.403 256 G HA2 -0.117 3.844 3.960 0.001 0.000 0.216 256 G HA3 -0.117 3.844 3.960 0.001 0.000 0.216 256 G C 1.221 176.103 174.900 -0.029 0.000 1.154 256 G CA 0.870 45.943 45.100 -0.045 0.000 0.784 256 G HN 0.837 nan 8.290 nan 0.000 0.538 257 E N 0.450 120.614 120.200 -0.060 0.000 2.437 257 E HA 0.194 4.544 4.350 0.001 0.000 0.189 257 E C 1.347 177.932 176.600 -0.026 0.000 1.054 257 E CA 0.010 56.385 56.400 -0.043 0.000 0.874 257 E CB 0.134 29.793 29.700 -0.069 0.000 1.011 257 E HN 0.371 nan 8.360 nan 0.000 0.474 258 E N 1.598 121.798 120.200 0.001 0.000 2.150 258 E HA -0.036 4.315 4.350 0.001 0.000 0.193 258 E C 0.636 177.359 176.600 0.205 0.000 0.985 258 E CA 0.890 57.321 56.400 0.052 0.000 0.814 258 E CB 0.039 29.857 29.700 0.196 0.000 0.752 258 E HN 0.411 nan 8.360 nan 0.000 0.466 259 A N 0.090 123.014 122.820 0.174 0.000 2.524 259 A HA 0.415 4.736 4.320 0.001 0.000 0.250 259 A C 1.295 178.976 177.584 0.161 0.000 1.078 259 A CA 0.652 52.795 52.037 0.176 0.000 0.761 259 A CB -0.342 18.724 19.000 0.110 0.000 1.012 259 A HN 0.373 nan 8.150 nan 0.000 0.500 260 G N 1.343 110.266 108.800 0.206 0.000 2.194 260 G HA2 -0.191 3.770 3.960 0.001 0.000 0.236 260 G HA3 -0.191 3.770 3.960 0.001 0.000 0.236 260 G C 0.124 175.175 174.900 0.252 0.000 0.987 260 G CA 0.210 45.431 45.100 0.203 0.000 0.635 260 G HN 0.773 nan 8.290 nan 0.000 0.520 261 L N 0.992 122.382 121.223 0.279 0.000 2.395 261 L HA 0.685 5.026 4.340 0.001 0.000 0.269 261 L C 0.729 177.848 176.870 0.415 0.000 1.133 261 L CA 0.137 55.169 54.840 0.320 0.000 0.812 261 L CB 1.470 43.673 42.059 0.240 0.000 1.125 261 L HN 0.471 nan 8.230 nan 0.000 0.452 262 A N 1.764 124.775 122.820 0.318 0.000 2.515 262 A HA 0.597 4.918 4.320 0.001 0.000 0.296 262 A C -1.471 176.007 177.584 -0.176 0.000 1.094 262 A CA -0.506 51.526 52.037 -0.009 0.000 0.718 262 A CB 1.763 20.558 19.000 -0.340 0.000 1.307 262 A HN 0.728 nan 8.150 nan 0.000 0.408 263 c N 1.210 119.474 118.600 -0.561 0.000 2.298 263 c HA 0.792 5.362 4.570 0.001 0.000 0.323 263 c C 0.164 173.990 174.090 -0.440 0.000 1.284 263 c CA -0.468 55.358 56.329 -0.838 0.000 1.577 263 c CB -0.122 41.661 42.510 -1.211 0.000 2.249 263 c HN 0.888 nan 8.230 nan 0.000 0.497 264 R N 4.594 124.930 120.500 -0.273 0.000 2.393 264 R HA 0.758 5.099 4.340 0.001 0.000 0.310 264 R C -1.553 174.780 176.300 0.056 0.000 0.968 264 R CA -0.360 55.712 56.100 -0.046 0.000 0.867 264 R CB 1.318 31.702 30.300 0.141 0.000 1.124 264 R HN 0.648 nan 8.270 nan 0.000 0.450 265 V N 5.008 124.938 119.914 0.026 0.000 2.487 265 V HA 0.380 4.501 4.120 0.001 0.000 0.298 265 V C -0.590 175.551 176.094 0.077 0.000 1.028 265 V CA -0.817 61.509 62.300 0.044 0.000 0.860 265 V CB 1.729 33.503 31.823 -0.083 0.000 0.991 265 V HN 0.761 nan 8.190 nan 0.000 0.427 266 K N 3.350 123.841 120.400 0.151 0.000 2.221 266 K HA 0.765 5.086 4.320 0.001 0.000 0.258 266 K C -1.087 175.563 176.600 0.083 0.000 0.944 266 K CA -0.857 55.447 56.287 0.027 0.000 0.823 266 K CB 2.082 34.485 32.500 -0.162 0.000 1.113 266 K HN 0.840 nan 8.250 nan 0.000 0.431 267 H N -0.414 118.626 119.070 -0.050 0.000 3.079 267 H HA 0.051 4.609 4.556 0.003 0.000 0.356 267 H C 0.553 175.878 175.328 -0.005 0.000 1.221 267 H CA -0.334 55.694 56.048 -0.035 0.000 1.185 267 H CB 1.514 31.252 29.762 -0.040 0.000 1.882 267 H HN 0.564 nan 8.280 nan 0.000 0.543 268 S N 1.537 116.887 115.700 -0.584 0.000 2.420 268 S HA -0.238 4.233 4.470 0.001 0.000 0.237 268 S C 1.807 176.348 174.600 -0.098 0.000 1.023 268 S CA 1.536 59.543 58.200 -0.322 0.000 0.991 268 S CB -0.559 62.428 63.200 -0.356 0.000 0.792 268 S HN 0.623 nan 8.310 nan 0.000 0.488 269 S N 1.454 117.216 115.700 0.103 0.000 2.522 269 S HA 0.224 4.695 4.470 0.001 0.000 0.227 269 S C 1.458 176.161 174.600 0.171 0.000 0.986 269 S CA 0.196 58.547 58.200 0.253 0.000 0.929 269 S CB -0.681 62.790 63.200 0.453 0.000 0.769 269 S HN 0.553 nan 8.310 nan 0.000 0.529 270 L N 1.420 122.728 121.223 0.142 0.000 2.612 270 L HA 0.302 4.643 4.340 0.001 0.000 0.230 270 L C 1.630 178.527 176.870 0.046 0.000 1.140 270 L CA 0.153 55.049 54.840 0.092 0.000 0.896 270 L CB -0.929 41.181 42.059 0.084 0.000 1.065 270 L HN 0.532 nan 8.230 nan 0.000 0.447 271 G N 0.712 109.532 108.800 0.033 0.000 2.379 271 G HA2 -0.260 3.701 3.960 0.001 0.000 0.297 271 G HA3 -0.260 3.701 3.960 0.001 0.000 0.297 271 G C 1.032 175.929 174.900 -0.004 0.000 1.004 271 G CA 0.505 45.613 45.100 0.013 0.000 0.921 271 G HN 0.697 nan 8.290 nan 0.000 0.511 272 G N -2.081 106.707 108.800 -0.019 0.000 2.148 272 G HA2 -0.234 3.727 3.960 0.001 0.000 0.254 272 G HA3 -0.234 3.727 3.960 0.001 0.000 0.254 272 G C 0.182 175.062 174.900 -0.033 0.000 0.981 272 G CA 0.860 45.937 45.100 -0.038 0.000 0.670 272 G HN 1.128 nan 8.290 nan 0.000 0.528 273 Q N 1.282 121.073 119.800 -0.014 0.000 2.508 273 Q HA 0.280 4.621 4.340 0.001 0.000 0.247 273 Q C -0.496 175.502 176.000 -0.005 0.000 1.047 273 Q CA -0.432 55.367 55.803 -0.007 0.000 0.783 273 Q CB 0.730 29.474 28.738 0.010 0.000 1.172 273 Q HN 0.445 nan 8.270 nan 0.000 0.515 274 D N 2.034 122.418 120.400 -0.027 0.000 2.449 274 D HA 0.072 4.712 4.640 0.001 0.000 0.236 274 D C 0.535 176.831 176.300 -0.006 0.000 1.149 274 D CA 0.349 54.332 54.000 -0.028 0.000 0.878 274 D CB 1.106 41.867 40.800 -0.065 0.000 1.198 274 D HN 0.440 nan 8.370 nan 0.000 0.446 275 I N 1.743 122.310 120.570 -0.004 0.000 2.441 275 I HA 0.168 4.339 4.170 0.001 0.000 0.287 275 I C 0.216 176.304 176.117 -0.048 0.000 1.049 275 I CA -0.037 61.259 61.300 -0.008 0.000 1.381 275 I CB 0.401 38.398 38.000 -0.005 0.000 1.409 275 I HN 0.051 nan 8.210 nan 0.000 0.523 276 I N 7.439 127.973 120.570 -0.059 0.000 2.468 276 I HA 0.363 4.534 4.170 0.001 0.000 0.285 276 I C -0.690 175.286 176.117 -0.235 0.000 1.039 276 I CA -0.396 60.794 61.300 -0.184 0.000 1.074 276 I CB 1.506 39.396 38.000 -0.183 0.000 1.228 276 I HN 0.323 nan 8.210 nan 0.000 0.436 277 L N 5.984 127.028 121.223 -0.299 0.000 2.325 277 L HA 0.523 4.864 4.340 0.001 0.000 0.278 277 L C -1.160 175.511 176.870 -0.332 0.000 1.023 277 L CA -0.866 53.871 54.840 -0.172 0.000 0.811 277 L CB 1.307 43.345 42.059 -0.035 0.000 1.249 277 L HN 0.401 nan 8.230 nan 0.000 0.431 278 Y N 0.879 121.256 120.300 0.129 0.000 2.330 278 Y HA 0.208 4.760 4.550 0.002 0.000 0.336 278 Y C 0.243 176.301 175.900 0.263 0.000 1.036 278 Y CA -0.383 57.830 58.100 0.188 0.000 1.125 278 Y CB 1.198 39.731 38.460 0.122 0.000 1.194 278 Y HN 0.553 nan 8.280 nan 0.000 0.469 279 W N 0.000 121.477 121.300 0.295 0.000 2.388 279 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 279 W CA 0.000 57.496 57.345 0.252 0.000 1.226 279 W CB 0.000 29.606 29.460 0.243 0.000 1.126 279 W HN 0.000 nan 8.180 nan 0.000 0.535