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 1n7x_1_A DATA FIRST_RESID 3 DATA SEQUENCE DKTVRWcAVS EHEATKcQSF RDHMKSVIPS DGPSVAcVKK ASELDcIRAI DATA SEQUENCE AANEADAVTL DAGLVYDAYL APNNLKPVVA EFYGSKEDPQ TFYYAVAVVK DATA SEQUENCE KDSGFQMNQL RGKKScHTGL GRSAGWNIPI GLLYcDLPEP RKPLEKAVAN DATA SEQUENCE FFSGScAPcA DGTDFPQLcQ LcPGcGcSTL NQYFGYSGAF KcLKDGAGDV DATA SEQUENCE AFVKHSTIFE NLANKADRDQ YELLcLDNTR KPVDEYKDcH LAQVPSHTVV DATA SEQUENCE ARSMGGKEDL IWELLNQAQE HFGKDKSKEF QLFSSPHGKD LLFKDSAHGF DATA SEQUENCE LKVPPRMDAK MYLGYEYVTA IRNLREGTc 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.302 176.300 0.003 0.000 2.045 3 D CA 0.000 54.003 54.000 0.005 0.000 0.868 3 D CB 0.000 40.803 40.800 0.005 0.000 0.688 4 K N -0.845 119.557 120.400 0.003 0.000 2.454 4 K HA 0.677 4.997 4.320 -0.000 0.000 0.279 4 K C -1.237 175.362 176.600 -0.002 0.000 1.020 4 K CA -0.539 55.748 56.287 0.001 0.000 0.850 4 K CB 1.317 33.822 32.500 0.008 0.000 1.529 4 K HN -0.028 nan 8.250 nan 0.000 0.390 5 T N 0.681 115.234 114.554 -0.002 0.000 2.845 5 T HA 0.485 4.835 4.350 -0.000 0.000 0.288 5 T C -0.921 173.790 174.700 0.018 0.000 0.980 5 T CA -0.523 61.576 62.100 -0.002 0.000 1.071 5 T CB 0.831 69.693 68.868 -0.010 0.000 0.941 5 T HN 0.176 nan 8.240 nan 0.000 0.487 6 V N 5.123 125.059 119.914 0.037 0.000 2.357 6 V HA 0.364 4.484 4.120 -0.000 0.000 0.284 6 V C 0.358 176.510 176.094 0.097 0.000 1.018 6 V CA -0.881 61.467 62.300 0.081 0.000 0.841 6 V CB 1.143 33.063 31.823 0.162 0.000 0.991 6 V HN 0.735 nan 8.190 nan 0.000 0.437 7 R N 4.669 125.201 120.500 0.053 0.000 2.248 7 R HA 0.163 4.503 4.340 -0.000 0.000 0.337 7 R C -0.456 175.878 176.300 0.055 0.000 1.106 7 R CA -0.247 55.882 56.100 0.050 0.000 0.959 7 R CB 0.668 30.969 30.300 0.001 0.000 1.075 7 R HN 0.691 nan 8.270 nan 0.000 0.480 8 W N 4.378 125.686 121.300 0.013 0.000 2.272 8 W HA 0.135 4.795 4.660 -0.000 0.000 0.318 8 W C -0.364 176.167 176.519 0.020 0.000 1.255 8 W CA -0.967 56.401 57.345 0.039 0.000 1.200 8 W CB 1.281 30.797 29.460 0.093 0.000 1.170 8 W HN 0.434 nan 8.180 nan 0.000 0.549 9 c N 6.609 125.079 118.600 -0.217 0.000 2.281 9 c HA 0.645 5.215 4.570 -0.000 0.000 0.336 9 c C 0.460 174.631 174.090 0.135 0.000 1.217 9 c CA -0.300 56.002 56.329 -0.045 0.000 1.730 9 c CB -1.402 41.023 42.510 -0.142 0.000 2.338 9 c HN 0.547 nan 8.230 nan 0.000 0.521 10 A N 5.505 128.424 122.820 0.165 0.000 2.290 10 A HA 0.634 4.954 4.320 -0.000 0.000 0.310 10 A C -0.404 177.222 177.584 0.071 0.000 1.202 10 A CA -0.316 51.817 52.037 0.161 0.000 0.837 10 A CB 0.720 19.806 19.000 0.144 0.000 1.139 10 A HN 0.767 nan 8.150 nan 0.000 0.509 11 V N 3.158 123.109 119.914 0.061 0.000 2.320 11 V HA 0.500 4.620 4.120 -0.000 0.000 0.265 11 V C 0.675 176.754 176.094 -0.025 0.000 1.048 11 V CA 0.848 63.152 62.300 0.005 0.000 0.865 11 V CB -0.561 31.262 31.823 -0.002 0.000 1.043 11 V HN 1.364 nan 8.190 nan 0.000 0.474 12 S N 3.509 119.180 115.700 -0.048 0.000 3.976 12 S HA -0.153 4.317 4.470 -0.000 0.000 0.652 12 S C 1.381 175.931 174.600 -0.084 0.000 1.522 12 S CA 0.382 58.532 58.200 -0.084 0.000 1.667 12 S CB -0.093 63.030 63.200 -0.128 0.000 0.332 12 S HN 0.904 nan 8.310 nan 0.000 1.594 13 E N 0.910 121.017 120.200 -0.155 0.000 2.065 13 E HA -0.221 4.129 4.350 -0.000 0.000 0.201 13 E C 1.654 178.183 176.600 -0.119 0.000 1.016 13 E CA 2.597 58.893 56.400 -0.174 0.000 0.818 13 E CB -0.771 28.768 29.700 -0.268 0.000 0.749 13 E HN 0.861 nan 8.360 nan 0.000 0.453 14 H N 0.744 119.810 119.070 -0.007 0.000 2.270 14 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 14 H C 2.284 177.622 175.328 0.017 0.000 1.077 14 H CA 1.321 57.377 56.048 0.014 0.000 1.294 14 H CB 0.018 29.814 29.762 0.058 0.000 1.371 14 H HN 0.217 nan 8.280 nan 0.000 0.491 15 E N 0.543 120.839 120.200 0.161 0.000 2.160 15 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 15 E C 2.461 179.111 176.600 0.083 0.000 0.991 15 E CA 0.645 57.117 56.400 0.120 0.000 0.810 15 E CB -0.103 29.665 29.700 0.112 0.000 0.742 15 E HN 0.496 nan 8.360 nan 0.000 0.466 16 A N 1.008 123.855 122.820 0.045 0.000 1.902 16 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 16 A C 2.410 179.992 177.584 -0.003 0.000 1.181 16 A CA 1.871 53.922 52.037 0.024 0.000 0.623 16 A CB -0.844 18.151 19.000 -0.008 0.000 0.818 16 A HN 0.166 nan 8.150 nan 0.000 0.443 17 T N -0.350 114.174 114.554 -0.050 0.000 2.652 17 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 17 T C 2.006 176.652 174.700 -0.090 0.000 1.039 17 T CA 1.807 63.815 62.100 -0.153 0.000 1.153 17 T CB -0.208 68.436 68.868 -0.373 0.000 0.863 17 T HN 0.608 nan 8.240 nan 0.000 0.428 18 K N 0.110 120.517 120.400 0.012 0.000 2.097 18 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 18 K C 2.648 179.356 176.600 0.181 0.000 1.049 18 K CA 1.263 57.659 56.287 0.181 0.000 0.933 18 K CB -0.532 32.090 32.500 0.203 0.000 0.717 18 K HN 0.366 nan 8.250 nan 0.000 0.442 19 c N 1.551 120.225 118.600 0.123 0.000 2.429 19 c HA -0.089 4.481 4.570 -0.000 0.000 0.277 19 c C 2.532 176.664 174.090 0.069 0.000 1.262 19 c CA 1.146 57.560 56.329 0.142 0.000 1.733 19 c CB -0.757 41.831 42.510 0.131 0.000 2.010 19 c HN 0.553 nan 8.230 nan 0.000 0.483 20 Q N -0.031 119.777 119.800 0.013 0.000 2.124 20 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 20 Q C 2.455 178.402 176.000 -0.089 0.000 0.977 20 Q CA 1.937 57.713 55.803 -0.045 0.000 0.850 20 Q CB -0.256 28.452 28.738 -0.050 0.000 0.901 20 Q HN 0.657 nan 8.270 nan 0.000 0.429 21 S N 0.597 116.266 115.700 -0.051 0.000 2.368 21 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 21 S C 1.481 175.817 174.600 -0.440 0.000 1.029 21 S CA 0.708 58.836 58.200 -0.120 0.000 0.988 21 S CB -0.299 62.969 63.200 0.114 0.000 0.838 21 S HN 0.346 nan 8.310 nan 0.000 0.462 22 F N 3.326 122.886 119.950 -0.649 0.000 2.065 22 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 22 F C 2.377 177.900 175.800 -0.462 0.000 1.112 22 F CA 1.639 59.184 58.000 -0.759 0.000 1.212 22 F CB -0.917 37.941 39.000 -0.237 0.000 0.975 22 F HN 0.064 nan 8.300 nan 0.000 0.476 23 R N 0.303 120.592 120.500 -0.352 0.000 2.096 23 R HA -0.196 4.144 4.340 -0.000 0.000 0.240 23 R C 1.951 178.067 176.300 -0.307 0.000 1.139 23 R CA 2.251 58.122 56.100 -0.382 0.000 0.952 23 R CB -0.692 29.465 30.300 -0.237 0.000 0.854 23 R HN 0.280 nan 8.270 nan 0.000 0.436 24 D N -0.421 119.801 120.400 -0.297 0.000 2.097 24 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 24 D C 1.995 178.080 176.300 -0.359 0.000 0.984 24 D CA 1.119 54.930 54.000 -0.315 0.000 0.826 24 D CB -0.527 40.061 40.800 -0.353 0.000 0.973 24 D HN 0.434 nan 8.370 nan 0.000 0.460 25 H N -0.202 118.652 119.070 -0.360 0.000 2.387 25 H HA -0.014 4.542 4.556 -0.000 0.000 0.299 25 H C 2.137 177.397 175.328 -0.113 0.000 1.090 25 H CA 0.743 56.593 56.048 -0.330 0.000 1.332 25 H CB 0.056 29.333 29.762 -0.808 0.000 1.386 25 H HN 0.115 nan 8.280 nan 0.000 0.516 26 M N 0.838 120.399 119.600 -0.066 0.000 2.213 26 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 26 M C 2.047 178.315 176.300 -0.053 0.000 1.062 26 M CA 1.141 56.447 55.300 0.010 0.000 1.105 26 M CB -0.547 31.947 32.600 -0.176 0.000 1.385 26 M HN 0.179 nan 8.290 nan 0.000 0.417 27 K N 0.197 120.535 120.400 -0.104 0.000 2.057 27 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 27 K C 1.933 178.502 176.600 -0.052 0.000 1.049 27 K CA 1.777 58.009 56.287 -0.091 0.000 0.931 27 K CB -0.270 32.163 32.500 -0.112 0.000 0.714 27 K HN 0.400 nan 8.250 nan 0.000 0.440 28 S N 0.272 115.955 115.700 -0.028 0.000 2.547 28 S HA -0.063 4.407 4.470 -0.000 0.000 0.235 28 S C 1.718 176.341 174.600 0.040 0.000 0.980 28 S CA 0.940 59.148 58.200 0.012 0.000 0.941 28 S CB -0.157 63.066 63.200 0.038 0.000 0.763 28 S HN 0.218 nan 8.310 nan 0.000 0.532 29 V N -3.142 116.780 119.914 0.014 0.000 3.426 29 V HA 0.524 4.644 4.120 -0.000 0.000 0.271 29 V C 0.138 176.150 176.094 -0.136 0.000 1.530 29 V CA -0.576 61.694 62.300 -0.049 0.000 1.021 29 V CB -0.144 31.606 31.823 -0.121 0.000 0.824 29 V HN 0.290 nan 8.190 nan 0.000 0.432 30 I N 4.566 125.063 120.570 -0.121 0.000 2.371 30 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 30 I C -1.461 174.621 176.117 -0.058 0.000 1.028 30 I CA -2.208 59.026 61.300 -0.109 0.000 1.345 30 I CB 0.907 38.845 38.000 -0.103 0.000 1.407 30 I HN 0.230 nan 8.210 nan 0.000 0.501 31 P HA 0.011 nan 4.420 nan 0.000 0.277 31 P C 0.518 177.803 177.300 -0.026 0.000 1.269 31 P CA -0.083 63.004 63.100 -0.022 0.000 0.840 31 P CB 0.564 32.257 31.700 -0.010 0.000 1.156 32 S N -1.039 114.649 115.700 -0.019 0.000 2.501 32 S HA -0.055 4.415 4.470 -0.000 0.000 0.220 32 S C 0.742 175.332 174.600 -0.018 0.000 0.997 32 S CA 0.951 59.138 58.200 -0.020 0.000 0.919 32 S CB -0.590 62.601 63.200 -0.016 0.000 0.778 32 S HN 0.649 nan 8.310 nan 0.000 0.523 33 D N 0.921 121.314 120.400 -0.013 0.000 2.427 33 D HA 0.303 4.943 4.640 -0.000 0.000 0.224 33 D C 0.677 176.972 176.300 -0.009 0.000 1.157 33 D CA -0.249 53.746 54.000 -0.008 0.000 0.828 33 D CB -0.250 40.548 40.800 -0.002 0.000 0.974 33 D HN 0.232 nan 8.370 nan 0.000 0.498 34 G N 0.537 109.326 108.800 -0.019 0.000 2.552 34 G HA2 0.571 4.531 3.960 -0.000 0.000 0.318 34 G HA3 0.571 4.531 3.960 -0.000 0.000 0.318 34 G C -2.704 172.179 174.900 -0.028 0.000 1.240 34 G CA -1.683 43.403 45.100 -0.024 0.000 1.002 34 G HN -0.022 nan 8.290 nan 0.000 0.493 35 P HA 0.289 nan 4.420 nan 0.000 0.281 35 P C -0.484 176.780 177.300 -0.060 0.000 1.249 35 P CA -0.235 62.848 63.100 -0.029 0.000 0.810 35 P CB 1.770 33.464 31.700 -0.010 0.000 1.008 36 S N 0.392 116.055 115.700 -0.061 0.000 2.638 36 S HA 0.632 5.102 4.470 -0.000 0.000 0.302 36 S C -0.472 174.061 174.600 -0.112 0.000 1.096 36 S CA -0.771 57.367 58.200 -0.103 0.000 0.953 36 S CB 1.071 64.221 63.200 -0.084 0.000 1.107 36 S HN 0.209 nan 8.310 nan 0.000 0.503 37 V N 1.042 120.841 119.914 -0.191 0.000 2.483 37 V HA 0.839 4.959 4.120 -0.000 0.000 0.295 37 V C 0.257 176.289 176.094 -0.103 0.000 1.035 37 V CA -0.476 61.716 62.300 -0.180 0.000 0.896 37 V CB 0.966 32.518 31.823 -0.451 0.000 0.986 37 V HN 1.241 nan 8.190 nan 0.000 0.447 38 A N 3.275 126.086 122.820 -0.015 0.000 2.365 38 A HA 0.750 5.070 4.320 -0.000 0.000 0.318 38 A C -0.703 176.914 177.584 0.055 0.000 1.091 38 A CA -0.414 51.622 52.037 -0.002 0.000 0.763 38 A CB 1.407 20.407 19.000 0.000 0.000 1.248 38 A HN 0.841 nan 8.150 nan 0.000 0.442 39 c N 1.706 120.331 118.600 0.041 0.000 2.322 39 c HA 0.669 5.239 4.570 -0.000 0.000 0.324 39 c C 0.021 174.142 174.090 0.052 0.000 1.284 39 c CA -0.578 55.799 56.329 0.079 0.000 1.606 39 c CB 0.394 42.941 42.510 0.062 0.000 2.251 39 c HN 0.589 nan 8.230 nan 0.000 0.502 40 V N 3.784 123.737 119.914 0.064 0.000 2.409 40 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 40 V C 0.028 176.139 176.094 0.029 0.000 1.020 40 V CA -0.593 61.723 62.300 0.027 0.000 0.848 40 V CB 1.445 33.273 31.823 0.008 0.000 0.990 40 V HN 0.793 nan 8.190 nan 0.000 0.430 41 K N 4.693 125.099 120.400 0.010 0.000 2.227 41 K HA 0.493 4.813 4.320 -0.000 0.000 0.280 41 K C -0.658 175.934 176.600 -0.013 0.000 1.041 41 K CA -0.621 55.667 56.287 0.002 0.000 0.905 41 K CB 0.707 33.200 32.500 -0.012 0.000 1.068 41 K HN 0.511 nan 8.250 nan 0.000 0.470 42 K N 1.499 121.890 120.400 -0.015 0.000 2.395 42 K HA 0.377 4.697 4.320 -0.000 0.000 0.245 42 K C 0.212 176.787 176.600 -0.041 0.000 1.017 42 K CA -0.610 55.661 56.287 -0.027 0.000 0.852 42 K CB 1.770 34.255 32.500 -0.025 0.000 1.311 42 K HN 0.590 nan 8.250 nan 0.000 0.452 43 A N 0.284 123.076 122.820 -0.048 0.000 2.021 43 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 43 A C 0.691 178.228 177.584 -0.078 0.000 1.163 43 A CA 1.374 53.372 52.037 -0.065 0.000 0.676 43 A CB -0.046 18.921 19.000 -0.056 0.000 0.818 43 A HN 0.691 nan 8.150 nan 0.000 0.453 44 S N -2.323 113.343 115.700 -0.057 0.000 2.656 44 S HA 0.442 4.912 4.470 -0.000 0.000 0.273 44 S C 0.011 174.599 174.600 -0.020 0.000 1.168 44 S CA -0.130 58.039 58.200 -0.051 0.000 0.817 44 S CB 0.804 63.980 63.200 -0.039 0.000 1.146 44 S HN 0.151 nan 8.310 nan 0.000 0.475 45 E N -0.115 120.090 120.200 0.008 0.000 2.152 45 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 45 E C 1.802 178.405 176.600 0.005 0.000 0.983 45 E CA 1.094 57.509 56.400 0.024 0.000 0.818 45 E CB -0.274 29.467 29.700 0.067 0.000 0.758 45 E HN 0.554 nan 8.360 nan 0.000 0.467 46 L N 1.337 122.561 121.223 0.002 0.000 2.017 46 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 46 L C 1.544 178.402 176.870 -0.019 0.000 1.073 46 L CA 1.892 56.727 54.840 -0.008 0.000 0.745 46 L CB -0.217 41.837 42.059 -0.008 0.000 0.894 46 L HN -0.025 nan 8.230 nan 0.000 0.432 47 D N -0.596 119.791 120.400 -0.022 0.000 2.144 47 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 47 D C 2.282 178.562 176.300 -0.034 0.000 0.984 47 D CA 1.726 55.709 54.000 -0.028 0.000 0.834 47 D CB -0.370 40.413 40.800 -0.029 0.000 0.955 47 D HN 0.498 nan 8.370 nan 0.000 0.465 48 c N 0.790 119.369 118.600 -0.034 0.000 2.425 48 c HA -0.074 4.496 4.570 -0.000 0.000 0.277 48 c C 2.889 176.943 174.090 -0.059 0.000 1.280 48 c CA -0.035 56.264 56.329 -0.051 0.000 1.744 48 c CB -0.925 41.553 42.510 -0.053 0.000 1.989 48 c HN 0.343 nan 8.230 nan 0.000 0.491 49 I N 0.528 121.071 120.570 -0.045 0.000 2.179 49 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 49 I C 2.696 178.784 176.117 -0.049 0.000 1.088 49 I CA 1.348 62.620 61.300 -0.046 0.000 1.357 49 I CB -0.515 37.465 38.000 -0.033 0.000 1.051 49 I HN 0.326 nan 8.210 nan 0.000 0.409 50 R N 1.116 121.590 120.500 -0.043 0.000 2.070 50 R HA -0.111 4.229 4.340 -0.000 0.000 0.233 50 R C 2.383 178.656 176.300 -0.045 0.000 1.137 50 R CA 1.673 57.748 56.100 -0.042 0.000 0.945 50 R CB -1.272 29.007 30.300 -0.035 0.000 0.845 50 R HN 0.370 nan 8.270 nan 0.000 0.430 51 A N 1.469 124.261 122.820 -0.046 0.000 1.917 51 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 51 A C 2.402 179.953 177.584 -0.056 0.000 1.182 51 A CA 1.537 53.545 52.037 -0.048 0.000 0.633 51 A CB -0.625 18.347 19.000 -0.048 0.000 0.819 51 A HN 0.235 nan 8.150 nan 0.000 0.448 52 I N -0.489 120.040 120.570 -0.069 0.000 2.202 52 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 52 I C 2.985 179.066 176.117 -0.061 0.000 1.091 52 I CA 1.068 62.322 61.300 -0.077 0.000 1.368 52 I CB -0.417 37.524 38.000 -0.097 0.000 1.058 52 I HN 0.363 nan 8.210 nan 0.000 0.410 53 A N 0.695 123.481 122.820 -0.057 0.000 1.978 53 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 53 A C 2.303 179.860 177.584 -0.045 0.000 1.170 53 A CA 1.796 53.802 52.037 -0.052 0.000 0.636 53 A CB -0.659 18.308 19.000 -0.055 0.000 0.810 53 A HN 0.449 nan 8.150 nan 0.000 0.448 54 A N -1.368 121.427 122.820 -0.043 0.000 2.259 54 A HA 0.276 4.596 4.320 -0.000 0.000 0.208 54 A C 0.914 178.478 177.584 -0.034 0.000 1.201 54 A CA 0.769 52.784 52.037 -0.036 0.000 0.824 54 A CB -0.574 18.405 19.000 -0.034 0.000 0.838 54 A HN 0.738 nan 8.150 nan 0.000 0.485 55 N N -0.775 117.903 118.700 -0.037 0.000 2.776 55 N HA -0.138 4.602 4.740 -0.000 0.000 0.249 55 N C 0.361 175.852 175.510 -0.032 0.000 1.111 55 N CA 1.224 54.254 53.050 -0.034 0.000 0.711 55 N CB -1.140 37.331 38.487 -0.027 0.000 1.065 55 N HN 0.590 nan 8.380 nan 0.000 0.556 56 E N -1.423 118.755 120.200 -0.037 0.000 2.460 56 E HA 0.400 4.750 4.350 -0.000 0.000 0.200 56 E C 0.459 177.035 176.600 -0.039 0.000 1.011 56 E CA 0.850 57.229 56.400 -0.034 0.000 0.912 56 E CB 0.649 30.329 29.700 -0.033 0.000 0.953 56 E HN 0.525 nan 8.360 nan 0.000 0.494 57 A N 0.301 123.090 122.820 -0.053 0.000 2.602 57 A HA 0.471 4.791 4.320 -0.000 0.000 0.290 57 A C -0.673 176.857 177.584 -0.090 0.000 1.114 57 A CA -0.578 51.417 52.037 -0.070 0.000 0.683 57 A CB 1.061 20.007 19.000 -0.090 0.000 1.281 57 A HN -0.143 nan 8.150 nan 0.000 0.416 58 D N -0.565 119.763 120.400 -0.120 0.000 2.482 58 D HA 0.430 5.070 4.640 -0.000 0.000 0.251 58 D C 0.530 176.696 176.300 -0.223 0.000 1.073 58 D CA 1.343 55.267 54.000 -0.126 0.000 0.892 58 D CB 1.084 41.844 40.800 -0.066 0.000 1.202 58 D HN 0.838 nan 8.370 nan 0.000 0.496 59 A N 0.436 123.004 122.820 -0.420 0.000 2.587 59 A HA 0.689 5.009 4.320 -0.000 0.000 0.293 59 A C -1.507 175.440 177.584 -1.061 0.000 1.087 59 A CA -0.654 50.950 52.037 -0.721 0.000 0.692 59 A CB 2.538 20.969 19.000 -0.949 0.000 1.291 59 A HN -0.049 nan 8.150 nan 0.000 0.407 60 V N 0.320 119.752 119.914 -0.804 0.000 3.036 60 V HA 0.569 4.689 4.120 -0.000 0.000 0.288 60 V C -0.872 175.152 176.094 -0.115 0.000 1.407 60 V CA -0.234 61.766 62.300 -0.500 0.000 0.983 60 V CB 2.384 34.053 31.823 -0.257 0.000 1.128 60 V HN 1.147 nan 8.190 nan 0.000 0.439 61 T N 7.266 121.894 114.554 0.123 0.000 2.806 61 T HA 0.706 5.056 4.350 -0.000 0.000 0.290 61 T C -0.443 174.366 174.700 0.181 0.000 0.966 61 T CA -0.132 62.121 62.100 0.254 0.000 1.060 61 T CB 0.725 69.816 68.868 0.371 0.000 0.927 61 T HN 0.519 nan 8.240 nan 0.000 0.485 62 L N 2.096 123.411 121.223 0.153 0.000 2.388 62 L HA 0.472 4.812 4.340 -0.000 0.000 0.264 62 L C -0.045 176.748 176.870 -0.130 0.000 0.998 62 L CA -1.269 53.597 54.840 0.043 0.000 0.817 62 L CB 2.287 44.373 42.059 0.046 0.000 1.338 62 L HN 0.608 nan 8.230 nan 0.000 0.414 63 D N 0.906 121.082 120.400 -0.373 0.000 2.399 63 D HA 0.206 4.846 4.640 -0.000 0.000 0.241 63 D C 1.021 177.324 176.300 0.006 0.000 1.133 63 D CA 0.406 54.039 54.000 -0.611 0.000 0.890 63 D CB 1.730 42.369 40.800 -0.269 0.000 1.201 63 D HN 0.614 nan 8.370 nan 0.000 0.432 64 A N 3.090 126.061 122.820 0.253 0.000 1.986 64 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 64 A C 2.099 179.886 177.584 0.338 0.000 1.171 64 A CA 1.907 54.180 52.037 0.393 0.000 0.640 64 A CB -1.250 18.064 19.000 0.523 0.000 0.811 64 A HN 0.732 nan 8.150 nan 0.000 0.451 65 G N -0.075 108.915 108.800 0.316 0.000 2.418 65 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.217 65 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.217 65 G C 1.420 176.421 174.900 0.169 0.000 1.158 65 G CA 1.053 46.291 45.100 0.230 0.000 0.771 65 G HN 0.492 nan 8.290 nan 0.000 0.545 66 L N 0.573 121.879 121.223 0.139 0.000 2.478 66 L HA 0.055 4.395 4.340 -0.000 0.000 0.223 66 L C 2.702 179.640 176.870 0.113 0.000 1.140 66 L CA -0.171 54.732 54.840 0.105 0.000 0.842 66 L CB -0.244 41.855 42.059 0.066 0.000 0.953 66 L HN 0.040 nan 8.230 nan 0.000 0.452 67 V N -0.478 119.526 119.914 0.150 0.000 2.407 67 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 67 V C 2.312 178.511 176.094 0.175 0.000 1.055 67 V CA 1.794 64.187 62.300 0.155 0.000 1.049 67 V CB -0.623 31.326 31.823 0.209 0.000 0.662 67 V HN 0.418 nan 8.190 nan 0.000 0.455 68 Y N 1.780 122.112 120.300 0.054 0.000 2.145 68 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 68 Y C 2.342 178.309 175.900 0.112 0.000 1.145 68 Y CA 1.939 60.055 58.100 0.026 0.000 1.148 68 Y CB -0.404 38.007 38.460 -0.081 0.000 0.981 68 Y HN 0.370 nan 8.280 nan 0.000 0.507 69 D N -0.078 120.308 120.400 -0.022 0.000 2.264 69 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 69 D C 2.114 178.372 176.300 -0.071 0.000 0.966 69 D CA 1.156 55.097 54.000 -0.099 0.000 0.864 69 D CB -0.354 40.450 40.800 0.006 0.000 0.933 69 D HN 0.493 nan 8.370 nan 0.000 0.499 70 A N 0.392 123.208 122.820 -0.006 0.000 2.016 70 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 70 A C 1.998 179.582 177.584 0.000 0.000 1.162 70 A CA 0.578 52.613 52.037 -0.003 0.000 0.662 70 A CB -0.656 18.358 19.000 0.022 0.000 0.812 70 A HN 0.349 nan 8.150 nan 0.000 0.450 71 Y N 0.503 120.729 120.300 -0.123 0.000 2.395 71 Y HA 0.277 4.827 4.550 -0.000 0.000 0.293 71 Y C 0.504 176.312 175.900 -0.153 0.000 1.123 71 Y CA -0.274 57.759 58.100 -0.111 0.000 1.227 71 Y CB -0.363 38.051 38.460 -0.076 0.000 1.012 71 Y HN 0.123 nan 8.280 nan 0.000 0.552 72 L N 1.964 123.043 121.223 -0.240 0.000 2.483 72 L HA 0.198 4.538 4.340 -0.000 0.000 0.276 72 L C 0.917 177.622 176.870 -0.275 0.000 1.213 72 L CA -0.067 54.581 54.840 -0.320 0.000 0.843 72 L CB 0.037 41.956 42.059 -0.233 0.000 1.107 72 L HN 0.284 nan 8.230 nan 0.000 0.487 73 A N 4.758 127.428 122.820 -0.251 0.000 2.466 73 A HA 0.308 4.628 4.320 -0.000 0.000 0.238 73 A C -1.477 176.037 177.584 -0.117 0.000 1.074 73 A CA -0.759 51.172 52.037 -0.175 0.000 0.774 73 A CB -0.271 18.643 19.000 -0.142 0.000 1.015 73 A HN 0.701 nan 8.150 nan 0.000 0.498 74 P HA 0.149 nan 4.420 nan 0.000 0.248 74 P C -0.171 177.072 177.300 -0.096 0.000 1.708 74 P CA -0.085 62.959 63.100 -0.094 0.000 1.062 74 P CB -0.088 31.571 31.700 -0.067 0.000 1.562 75 N N 1.184 119.818 118.700 -0.111 0.000 2.197 75 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 75 N C 0.037 175.482 175.510 -0.109 0.000 1.030 75 N CA 0.221 53.213 53.050 -0.096 0.000 0.851 75 N CB -0.578 37.857 38.487 -0.086 0.000 1.003 75 N HN 0.029 nan 8.380 nan 0.000 0.430 76 N N 0.504 119.106 118.700 -0.164 0.000 2.696 76 N HA -0.148 4.592 4.740 -0.000 0.000 0.256 76 N C -1.362 174.093 175.510 -0.092 0.000 1.031 76 N CA -0.031 52.908 53.050 -0.184 0.000 0.730 76 N CB -1.075 37.309 38.487 -0.171 0.000 0.894 76 N HN 0.252 nan 8.380 nan 0.000 0.544 77 L N 0.152 121.344 121.223 -0.053 0.000 2.375 77 L HA 0.497 4.837 4.340 -0.000 0.000 0.268 77 L C 0.691 177.584 176.870 0.037 0.000 1.058 77 L CA -0.638 54.192 54.840 -0.015 0.000 0.803 77 L CB 1.277 43.324 42.059 -0.020 0.000 1.212 77 L HN 0.234 nan 8.230 nan 0.000 0.451 78 K N 1.137 121.553 120.400 0.027 0.000 2.426 78 K HA 0.628 4.948 4.320 -0.000 0.000 0.251 78 K C -2.928 173.671 176.600 -0.001 0.000 0.941 78 K CA -1.938 54.377 56.287 0.046 0.000 0.808 78 K CB 2.158 34.687 32.500 0.048 0.000 1.265 78 K HN 0.146 nan 8.250 nan 0.000 0.432 79 P HA -0.012 nan 4.420 nan 0.000 0.280 79 P C 0.401 177.649 177.300 -0.087 0.000 1.244 79 P CA -0.540 62.482 63.100 -0.130 0.000 0.784 79 P CB 1.479 32.945 31.700 -0.390 0.000 0.913 80 V N 1.190 121.078 119.914 -0.042 0.000 3.371 80 V HA 0.257 4.377 4.120 -0.000 0.000 0.246 80 V C 0.353 176.461 176.094 0.023 0.000 1.303 80 V CA 0.364 62.663 62.300 -0.003 0.000 1.156 80 V CB 0.396 32.241 31.823 0.036 0.000 0.929 80 V HN 0.196 nan 8.190 nan 0.000 0.459 81 V N 1.364 121.325 119.914 0.078 0.000 2.686 81 V HA 0.913 5.033 4.120 -0.000 0.000 0.306 81 V C -0.083 176.141 176.094 0.216 0.000 1.065 81 V CA -0.146 62.254 62.300 0.167 0.000 0.894 81 V CB 1.276 33.246 31.823 0.245 0.000 1.004 81 V HN 0.622 nan 8.190 nan 0.000 0.424 82 A N 3.529 126.518 122.820 0.282 0.000 2.325 82 A HA 0.822 5.142 4.320 -0.000 0.000 0.333 82 A C -0.189 177.658 177.584 0.439 0.000 1.155 82 A CA -0.655 51.593 52.037 0.353 0.000 0.814 82 A CB 0.807 20.030 19.000 0.370 0.000 1.206 82 A HN 0.848 nan 8.150 nan 0.000 0.482 83 E N 0.204 120.621 120.200 0.362 0.000 2.349 83 E HA 0.510 4.860 4.350 -0.000 0.000 0.262 83 E C -1.010 175.459 176.600 -0.219 0.000 1.088 83 E CA -0.102 56.327 56.400 0.048 0.000 0.899 83 E CB 1.008 30.663 29.700 -0.074 0.000 1.044 83 E HN 0.562 nan 8.360 nan 0.000 0.420 84 F N -0.729 118.886 119.950 -0.558 0.000 2.588 84 F HA 0.605 5.132 4.527 0.000 0.000 0.314 84 F C -1.332 173.970 175.800 -0.829 0.000 1.069 84 F CA -1.127 56.526 58.000 -0.579 0.000 0.931 84 F CB 0.610 39.479 39.000 -0.217 0.000 1.260 84 F HN 0.301 nan 8.300 nan 0.000 0.465 85 Y N 0.325 120.719 120.300 0.158 0.000 2.805 85 Y HA 0.783 5.333 4.550 -0.000 0.000 0.321 85 Y C 1.208 177.053 175.900 -0.092 0.000 1.203 85 Y CA -0.552 57.525 58.100 -0.037 0.000 1.165 85 Y CB 1.013 39.402 38.460 -0.118 0.000 1.371 85 Y HN 1.030 nan 8.280 nan 0.000 0.564 86 G N 0.564 109.306 108.800 -0.097 0.000 4.886 86 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.305 86 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.305 86 G C -0.011 174.533 174.900 -0.593 0.000 1.483 86 G CA 0.500 45.459 45.100 -0.235 0.000 1.029 86 G HN 1.532 nan 8.290 nan 0.000 0.746 87 S N -1.151 114.322 115.700 -0.378 0.000 2.611 87 S HA 0.678 5.148 4.470 -0.000 0.000 0.268 87 S C 0.369 174.958 174.600 -0.019 0.000 1.156 87 S CA 0.320 58.351 58.200 -0.281 0.000 0.817 87 S CB 1.481 64.593 63.200 -0.147 0.000 1.122 87 S HN 0.738 nan 8.310 nan 0.000 0.466 88 K N 0.516 120.964 120.400 0.081 0.000 2.116 88 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 88 K C 1.438 177.976 176.600 -0.103 0.000 1.052 88 K CA 1.508 57.818 56.287 0.038 0.000 0.952 88 K CB -0.262 32.318 32.500 0.134 0.000 0.729 88 K HN 0.611 nan 8.250 nan 0.000 0.446 89 E N 1.151 121.315 120.200 -0.061 0.000 2.077 89 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 89 E C 0.189 176.731 176.600 -0.097 0.000 0.989 89 E CA 1.211 57.572 56.400 -0.066 0.000 0.800 89 E CB 0.023 29.699 29.700 -0.040 0.000 0.746 89 E HN 0.170 nan 8.360 nan 0.000 0.452 90 D N 0.008 120.343 120.400 -0.108 0.000 2.400 90 D HA 0.138 4.778 4.640 -0.000 0.000 0.272 90 D C -2.689 173.530 176.300 -0.134 0.000 1.220 90 D CA -2.344 51.594 54.000 -0.103 0.000 0.897 90 D CB 0.683 41.454 40.800 -0.048 0.000 1.134 90 D HN -0.159 nan 8.370 nan 0.000 0.507 91 P HA 0.079 nan 4.420 nan 0.000 0.271 91 P C -0.842 176.416 177.300 -0.071 0.000 1.220 91 P CA -0.152 62.750 63.100 -0.331 0.000 0.768 91 P CB 0.867 31.982 31.700 -0.976 0.000 0.848 92 Q N 1.199 121.021 119.800 0.036 0.000 2.347 92 Q HA 0.269 4.609 4.340 -0.000 0.000 0.262 92 Q C 0.499 176.587 176.000 0.147 0.000 0.980 92 Q CA -0.404 55.438 55.803 0.066 0.000 0.867 92 Q CB 0.857 29.446 28.738 -0.249 0.000 1.242 92 Q HN 0.434 nan 8.270 nan 0.000 0.453 93 T N -0.117 114.623 114.554 0.310 0.000 3.332 93 T HA 0.385 4.735 4.350 -0.000 0.000 0.246 93 T C -0.193 174.776 174.700 0.447 0.000 0.943 93 T CA -0.282 62.013 62.100 0.325 0.000 0.922 93 T CB -0.856 68.169 68.868 0.261 0.000 1.086 93 T HN 0.452 nan 8.240 nan 0.000 0.590 94 F N -1.233 118.870 119.950 0.254 0.000 2.817 94 F HA 0.763 5.290 4.527 0.000 0.000 0.317 94 F C -1.738 174.176 175.800 0.190 0.000 1.168 94 F CA -2.472 55.600 58.000 0.119 0.000 0.911 94 F CB 0.842 39.757 39.000 -0.142 0.000 1.337 94 F HN 0.115 nan 8.300 nan 0.000 0.464 95 Y N -1.663 118.485 120.300 -0.254 0.000 2.689 95 Y HA 0.746 5.296 4.550 0.000 0.000 0.333 95 Y C -2.356 173.350 175.900 -0.323 0.000 1.208 95 Y CA -2.457 55.400 58.100 -0.406 0.000 1.055 95 Y CB 0.768 39.061 38.460 -0.277 0.000 1.304 95 Y HN 0.639 nan 8.280 nan 0.000 0.455 96 Y N 1.247 121.588 120.300 0.069 0.000 2.330 96 Y HA 0.726 5.276 4.550 -0.000 0.000 0.336 96 Y C 0.265 176.273 175.900 0.180 0.000 1.036 96 Y CA -0.777 57.315 58.100 -0.015 0.000 1.125 96 Y CB 1.784 40.117 38.460 -0.211 0.000 1.194 96 Y HN 0.868 nan 8.280 nan 0.000 0.469 97 A N 3.697 126.690 122.820 0.290 0.000 2.289 97 A HA 0.686 5.006 4.320 -0.000 0.000 0.298 97 A C -0.346 177.443 177.584 0.340 0.000 1.208 97 A CA -0.464 51.754 52.037 0.302 0.000 0.845 97 A CB -0.125 19.001 19.000 0.210 0.000 1.125 97 A HN 0.723 nan 8.150 nan 0.000 0.517 98 V N -0.865 119.239 119.914 0.317 0.000 3.126 98 V HA 0.965 5.085 4.120 -0.000 0.000 0.314 98 V C -0.055 176.208 176.094 0.282 0.000 1.138 98 V CA -0.568 61.905 62.300 0.287 0.000 1.034 98 V CB 1.663 33.624 31.823 0.231 0.000 1.075 98 V HN 1.597 nan 8.190 nan 0.000 0.442 99 A N 1.864 124.823 122.820 0.232 0.000 2.285 99 A HA 0.798 5.118 4.320 -0.000 0.000 0.310 99 A C -0.584 177.026 177.584 0.043 0.000 1.266 99 A CA -0.569 51.550 52.037 0.137 0.000 0.832 99 A CB 0.865 20.004 19.000 0.232 0.000 1.163 99 A HN 1.229 nan 8.150 nan 0.000 0.499 100 V N 3.477 123.385 119.914 -0.011 0.000 2.481 100 V HA 0.605 4.725 4.120 -0.000 0.000 0.286 100 V C 0.378 176.493 176.094 0.035 0.000 1.042 100 V CA -0.235 62.087 62.300 0.038 0.000 0.928 100 V CB 1.023 32.892 31.823 0.077 0.000 0.986 100 V HN 0.996 nan 8.190 nan 0.000 0.462 101 V N 1.775 121.736 119.914 0.079 0.000 3.160 101 V HA 0.669 4.789 4.120 -0.000 0.000 0.310 101 V C -0.611 175.528 176.094 0.076 0.000 1.181 101 V CA -1.357 60.973 62.300 0.050 0.000 1.047 101 V CB 2.039 33.803 31.823 -0.099 0.000 1.068 101 V HN 0.722 nan 8.190 nan 0.000 0.441 102 K N 0.942 121.322 120.400 -0.034 0.000 2.185 102 K HA 0.385 4.705 4.320 -0.000 0.000 0.271 102 K C -0.205 176.279 176.600 -0.194 0.000 1.013 102 K CA -0.596 55.564 56.287 -0.211 0.000 0.943 102 K CB 1.196 33.548 32.500 -0.246 0.000 0.998 102 K HN 0.723 nan 8.250 nan 0.000 0.468 103 K N 1.966 122.233 120.400 -0.222 0.000 2.527 103 K HA -0.151 4.169 4.320 -0.000 0.000 0.278 103 K C -0.464 176.054 176.600 -0.138 0.000 0.981 103 K CA 0.661 56.857 56.287 -0.152 0.000 1.009 103 K CB 0.221 32.642 32.500 -0.132 0.000 0.895 103 K HN 0.602 nan 8.250 nan 0.000 0.493 104 D N 1.554 121.881 120.400 -0.122 0.000 2.882 104 D HA -0.187 4.453 4.640 -0.000 0.000 0.229 104 D C 0.704 176.948 176.300 -0.093 0.000 1.167 104 D CA 1.447 55.388 54.000 -0.099 0.000 0.759 104 D CB -1.390 39.368 40.800 -0.069 0.000 1.088 104 D HN 0.654 nan 8.370 nan 0.000 0.425 105 S N -1.066 114.549 115.700 -0.142 0.000 2.474 105 S HA 0.146 4.616 4.470 -0.000 0.000 0.235 105 S C 1.894 176.505 174.600 0.018 0.000 0.997 105 S CA 1.177 59.344 58.200 -0.054 0.000 0.949 105 S CB 0.385 63.557 63.200 -0.047 0.000 0.766 105 S HN 1.026 nan 8.310 nan 0.000 0.517 106 G N 0.799 109.537 108.800 -0.103 0.000 2.141 106 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.242 106 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.242 106 G C -0.159 174.797 174.900 0.094 0.000 0.982 106 G CA 0.185 45.287 45.100 0.004 0.000 0.662 106 G HN 1.014 nan 8.290 nan 0.000 0.527 107 F N -1.490 118.465 119.950 0.008 0.000 2.599 107 F HA 0.923 5.450 4.527 -0.000 0.000 0.311 107 F C -0.237 175.583 175.800 0.032 0.000 1.076 107 F CA -1.720 56.292 58.000 0.020 0.000 0.937 107 F CB 1.006 40.020 39.000 0.025 0.000 1.282 107 F HN 0.037 nan 8.300 nan 0.000 0.460 108 Q N 1.300 121.223 119.800 0.204 0.000 2.427 108 Q HA 0.344 4.684 4.340 -0.000 0.000 0.232 108 Q C 0.930 177.081 176.000 0.253 0.000 1.018 108 Q CA -0.978 54.905 55.803 0.133 0.000 0.965 108 Q CB 1.521 30.310 28.738 0.084 0.000 1.232 108 Q HN 1.012 nan 8.270 nan 0.000 0.510 109 M N 2.110 121.825 119.600 0.191 0.000 2.106 109 M HA -0.214 4.266 4.480 -0.000 0.000 0.259 109 M C 1.222 177.652 176.300 0.218 0.000 1.068 109 M CA 1.995 57.429 55.300 0.223 0.000 1.100 109 M CB -0.401 32.296 32.600 0.161 0.000 1.351 109 M HN 0.664 nan 8.290 nan 0.000 0.404 110 N N -0.282 118.516 118.700 0.163 0.000 2.571 110 N HA -0.145 4.595 4.740 -0.000 0.000 0.189 110 N C 0.071 175.666 175.510 0.141 0.000 1.154 110 N CA 0.724 53.856 53.050 0.137 0.000 0.907 110 N CB -0.513 38.029 38.487 0.092 0.000 0.977 110 N HN 0.633 nan 8.380 nan 0.000 0.449 111 Q N 0.168 120.072 119.800 0.173 0.000 2.182 111 Q HA 0.357 4.697 4.340 -0.000 0.000 0.305 111 Q C 0.851 176.887 176.000 0.059 0.000 0.880 111 Q CA -0.193 55.680 55.803 0.116 0.000 1.131 111 Q CB 0.688 29.517 28.738 0.151 0.000 1.237 111 Q HN 0.229 nan 8.270 nan 0.000 0.447 112 L N -0.202 121.092 121.223 0.117 0.000 2.375 112 L HA 0.116 4.456 4.340 -0.000 0.000 0.215 112 L C 1.212 177.865 176.870 -0.362 0.000 1.108 112 L CA 0.206 55.099 54.840 0.088 0.000 0.830 112 L CB 0.096 42.449 42.059 0.489 0.000 0.959 112 L HN 0.279 nan 8.230 nan 0.000 0.457 113 R N 0.564 120.626 120.500 -0.730 0.000 2.502 113 R HA 0.135 4.475 4.340 -0.000 0.000 0.292 113 R C 0.990 176.940 176.300 -0.583 0.000 0.998 113 R CA 1.094 56.436 56.100 -1.264 0.000 1.056 113 R CB 0.205 30.001 30.300 -0.840 0.000 0.939 113 R HN 0.313 nan 8.270 nan 0.000 0.411 114 G N 3.087 111.599 108.800 -0.481 0.000 2.213 114 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.236 114 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.236 114 G C -0.221 174.604 174.900 -0.125 0.000 0.991 114 G CA -0.092 44.874 45.100 -0.222 0.000 0.629 114 G HN 0.513 nan 8.290 nan 0.000 0.517 115 K N 0.614 120.956 120.400 -0.096 0.000 2.102 115 K HA 0.554 4.874 4.320 -0.000 0.000 0.244 115 K C 0.301 176.945 176.600 0.073 0.000 1.021 115 K CA -0.259 55.977 56.287 -0.085 0.000 0.913 115 K CB 0.726 33.095 32.500 -0.218 0.000 1.062 115 K HN 0.275 nan 8.250 nan 0.000 0.485 116 K N 0.992 121.361 120.400 -0.051 0.000 2.213 116 K HA 0.225 4.545 4.320 -0.000 0.000 0.270 116 K C -0.361 176.117 176.600 -0.204 0.000 1.002 116 K CA -0.376 55.870 56.287 -0.068 0.000 0.868 116 K CB 1.391 33.862 32.500 -0.049 0.000 1.093 116 K HN 0.694 nan 8.250 nan 0.000 0.454 117 S N 0.799 116.286 115.700 -0.354 0.000 2.532 117 S HA 0.508 4.978 4.470 -0.000 0.000 0.301 117 S C -0.408 174.022 174.600 -0.283 0.000 1.083 117 S CA -0.879 57.032 58.200 -0.481 0.000 1.025 117 S CB 1.046 63.689 63.200 -0.927 0.000 1.056 117 S HN 0.568 nan 8.310 nan 0.000 0.494 118 c N 3.751 122.143 118.600 -0.347 0.000 2.319 118 c HA 0.612 5.182 4.570 -0.000 0.000 0.323 118 c C -0.031 173.942 174.090 -0.195 0.000 1.277 118 c CA -0.622 55.589 56.329 -0.196 0.000 1.517 118 c CB -0.726 41.643 42.510 -0.235 0.000 2.206 118 c HN 0.875 nan 8.230 nan 0.000 0.486 119 H N 1.290 120.440 119.070 0.134 0.000 2.529 119 H HA 0.258 4.814 4.556 -0.000 0.000 0.348 119 H C 1.063 176.450 175.328 0.099 0.000 1.152 119 H CA 0.014 56.197 56.048 0.225 0.000 1.202 119 H CB 1.981 31.944 29.762 0.334 0.000 1.562 119 H HN 0.726 nan 8.280 nan 0.000 0.515 120 T N 0.217 114.862 114.554 0.151 0.000 2.737 120 T HA 0.092 4.442 4.350 -0.000 0.000 0.265 120 T C 1.014 175.617 174.700 -0.161 0.000 1.038 120 T CA 0.750 62.785 62.100 -0.108 0.000 1.144 120 T CB 0.095 68.797 68.868 -0.278 0.000 0.866 120 T HN 0.769 nan 8.240 nan 0.000 0.434 121 G N 0.381 109.177 108.800 -0.007 0.000 2.442 121 G HA2 0.439 4.399 3.960 -0.000 0.000 0.296 121 G HA3 0.439 4.399 3.960 -0.000 0.000 0.296 121 G C -1.652 173.187 174.900 -0.103 0.000 1.564 121 G CA -0.849 44.233 45.100 -0.029 0.000 0.828 121 G HN 0.478 nan 8.290 nan 0.000 0.571 122 L N 1.496 122.535 121.223 -0.306 0.000 2.540 122 L HA 0.466 4.806 4.340 -0.000 0.000 0.276 122 L C 1.588 178.177 176.870 -0.469 0.000 1.212 122 L CA 2.383 56.765 54.840 -0.763 0.000 0.893 122 L CB 0.688 42.341 42.059 -0.676 0.000 1.138 122 L HN 2.303 nan 8.230 nan 0.000 0.491 123 G N 3.229 111.683 108.800 -0.576 0.000 2.155 123 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 123 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 123 G C 0.500 175.485 174.900 0.143 0.000 0.983 123 G CA 0.553 45.637 45.100 -0.026 0.000 0.676 123 G HN 0.693 nan 8.290 nan 0.000 0.528 124 R N 0.254 120.860 120.500 0.177 0.000 2.486 124 R HA 0.639 4.979 4.340 -0.000 0.000 0.286 124 R C 1.589 178.070 176.300 0.302 0.000 0.999 124 R CA -0.083 56.135 56.100 0.197 0.000 0.993 124 R CB 0.996 31.353 30.300 0.096 0.000 1.084 124 R HN 0.121 nan 8.270 nan 0.000 0.487 125 S N 1.580 117.472 115.700 0.321 0.000 2.414 125 S HA -0.300 4.170 4.470 -0.000 0.000 0.225 125 S C 1.941 176.698 174.600 0.262 0.000 1.041 125 S CA 1.957 60.353 58.200 0.328 0.000 1.114 125 S CB -0.354 63.025 63.200 0.298 0.000 1.064 125 S HN 0.792 nan 8.310 nan 0.000 0.420 126 A N 1.038 124.048 122.820 0.317 0.000 1.873 126 A HA 0.148 4.468 4.320 -0.000 0.000 0.215 126 A C 2.271 180.036 177.584 0.302 0.000 1.186 126 A CA 1.646 53.876 52.037 0.321 0.000 0.616 126 A CB -1.248 18.046 19.000 0.491 0.000 0.823 126 A HN 0.563 nan 8.150 nan 0.000 0.442 127 G N -3.235 105.746 108.800 0.301 0.000 2.744 127 G HA2 0.062 4.022 3.960 -0.000 0.000 0.211 127 G HA3 0.062 4.022 3.960 -0.000 0.000 0.211 127 G C 1.026 176.247 174.900 0.534 0.000 1.143 127 G CA 0.799 46.124 45.100 0.375 0.000 0.788 127 G HN 0.642 nan 8.290 nan 0.000 0.534 128 W N -0.555 120.833 121.300 0.146 0.000 5.056 128 W HA 0.022 4.682 4.660 0.000 0.000 0.174 128 W C 1.258 177.795 176.519 0.029 0.000 2.712 128 W CA 0.181 57.578 57.345 0.087 0.000 2.038 128 W CB -0.442 29.049 29.460 0.051 0.000 1.247 128 W HN 0.039 nan 8.180 nan 0.000 0.926 129 N N 1.825 120.670 118.700 0.241 0.000 2.037 129 N HA -0.222 4.518 4.740 -0.000 0.000 0.196 129 N C 1.499 177.004 175.510 -0.010 0.000 1.034 129 N CA 2.600 55.717 53.050 0.111 0.000 0.861 129 N CB -0.835 37.820 38.487 0.280 0.000 1.039 129 N HN 0.113 nan 8.380 nan 0.000 0.427 130 I N 1.459 122.047 120.570 0.029 0.000 2.133 130 I HA -0.132 4.038 4.170 -0.000 0.000 0.238 130 I C -0.588 175.458 176.117 -0.119 0.000 1.074 130 I CA 1.223 62.510 61.300 -0.022 0.000 1.342 130 I CB -2.496 35.512 38.000 0.015 0.000 1.053 130 I HN 0.114 nan 8.210 nan 0.000 0.404 131 P HA -0.125 nan 4.420 nan 0.000 0.216 131 P C 1.936 179.005 177.300 -0.385 0.000 1.153 131 P CA 1.476 64.327 63.100 -0.415 0.000 0.848 131 P CB -0.009 31.037 31.700 -1.089 0.000 0.787 132 I N 0.037 120.336 120.570 -0.452 0.000 2.439 132 I HA -0.060 4.110 4.170 -0.000 0.000 0.251 132 I C 2.678 178.634 176.117 -0.268 0.000 1.139 132 I CA 1.521 62.538 61.300 -0.471 0.000 1.438 132 I CB -2.203 35.286 38.000 -0.851 0.000 1.085 132 I HN 0.009 nan 8.210 nan 0.000 0.427 133 G N 1.061 109.733 108.800 -0.215 0.000 2.422 133 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 133 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 133 G C 1.821 176.668 174.900 -0.088 0.000 1.146 133 G CA 0.300 45.316 45.100 -0.139 0.000 0.769 133 G HN 0.324 nan 8.290 nan 0.000 0.547 134 L N -0.329 120.834 121.223 -0.100 0.000 2.217 134 L HA 0.161 4.501 4.340 -0.000 0.000 0.211 134 L C 2.465 179.286 176.870 -0.082 0.000 1.107 134 L CA 0.378 55.178 54.840 -0.067 0.000 0.783 134 L CB -0.094 41.937 42.059 -0.046 0.000 0.919 134 L HN 0.181 nan 8.230 nan 0.000 0.442 135 L N -2.788 118.341 121.223 -0.157 0.000 2.554 135 L HA -0.056 4.284 4.340 -0.000 0.000 0.225 135 L C 2.195 178.890 176.870 -0.292 0.000 1.104 135 L CA -0.035 54.641 54.840 -0.273 0.000 0.866 135 L CB -0.460 41.310 42.059 -0.481 0.000 1.047 135 L HN 0.086 nan 8.230 nan 0.000 0.468 136 Y N 1.134 121.254 120.300 -0.301 0.000 2.064 136 Y HA -0.494 4.056 4.550 -0.000 0.000 0.262 136 Y C 2.635 178.410 175.900 -0.209 0.000 1.243 136 Y CA 2.234 60.183 58.100 -0.253 0.000 1.096 136 Y CB -0.643 37.706 38.460 -0.185 0.000 0.915 136 Y HN 0.198 nan 8.280 nan 0.000 0.505 137 c N -0.143 118.406 118.600 -0.085 0.000 2.432 137 c HA -0.113 4.457 4.570 -0.000 0.000 0.280 137 c C 2.024 176.011 174.090 -0.172 0.000 1.353 137 c CA 1.086 57.340 56.329 -0.126 0.000 1.766 137 c CB -1.155 41.354 42.510 -0.002 0.000 1.924 137 c HN 0.572 nan 8.230 nan 0.000 0.509 138 D N 0.598 120.883 120.400 -0.191 0.000 2.363 138 D HA 0.095 4.735 4.640 -0.000 0.000 0.220 138 D C 0.629 176.799 176.300 -0.216 0.000 0.994 138 D CA 0.332 54.241 54.000 -0.152 0.000 0.890 138 D CB -0.093 40.639 40.800 -0.113 0.000 0.906 138 D HN 0.455 nan 8.370 nan 0.000 0.530 139 L N 1.770 122.760 121.223 -0.387 0.000 2.436 139 L HA 0.271 4.611 4.340 -0.000 0.000 0.265 139 L C -1.818 174.936 176.870 -0.193 0.000 1.168 139 L CA -1.719 52.899 54.840 -0.370 0.000 0.815 139 L CB 0.267 42.026 42.059 -0.499 0.000 1.109 139 L HN -0.114 nan 8.230 nan 0.000 0.462 140 P HA 0.175 nan 4.420 nan 0.000 0.276 140 P C -1.198 176.046 177.300 -0.092 0.000 1.244 140 P CA -0.540 62.526 63.100 -0.057 0.000 0.801 140 P CB 0.900 32.599 31.700 -0.002 0.000 1.006 141 E N 1.435 121.595 120.200 -0.067 0.000 2.248 141 E HA 0.387 4.737 4.350 -0.000 0.000 0.272 141 E C -1.664 174.921 176.600 -0.024 0.000 1.008 141 E CA -1.700 54.663 56.400 -0.061 0.000 0.856 141 E CB -0.005 29.666 29.700 -0.049 0.000 1.120 141 E HN 0.470 nan 8.360 nan 0.000 0.397 142 P HA 0.173 nan 4.420 nan 0.000 0.276 142 P C -0.484 176.787 177.300 -0.047 0.000 1.252 142 P CA -0.393 62.695 63.100 -0.020 0.000 0.802 142 P CB 0.911 32.618 31.700 0.012 0.000 1.035 143 R N 0.393 120.854 120.500 -0.066 0.000 2.552 143 R HA 0.249 4.589 4.340 -0.000 0.000 0.314 143 R C 0.068 176.367 176.300 -0.001 0.000 1.041 143 R CA -0.083 55.954 56.100 -0.105 0.000 1.076 143 R CB 0.355 30.497 30.300 -0.263 0.000 1.290 143 R HN 0.412 nan 8.270 nan 0.000 0.563 144 K N 1.736 122.149 120.400 0.022 0.000 2.541 144 K HA 0.307 4.627 4.320 -0.000 0.000 0.250 144 K C -2.564 174.080 176.600 0.073 0.000 0.950 144 K CA -1.663 54.657 56.287 0.055 0.000 0.805 144 K CB 2.609 35.146 32.500 0.062 0.000 1.166 144 K HN -0.093 nan 8.250 nan 0.000 0.430 145 P HA 0.040 nan 4.420 nan 0.000 0.274 145 P C 0.532 177.824 177.300 -0.013 0.000 1.237 145 P CA -0.611 62.530 63.100 0.067 0.000 0.793 145 P CB 0.901 32.683 31.700 0.137 0.000 0.977 146 L N 1.861 123.090 121.223 0.010 0.000 2.042 146 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 146 L C 2.170 179.002 176.870 -0.064 0.000 1.076 146 L CA 2.049 56.902 54.840 0.022 0.000 0.749 146 L CB -1.213 40.931 42.059 0.143 0.000 0.893 146 L HN 0.324 nan 8.230 nan 0.000 0.432 147 E N -0.418 119.644 120.200 -0.231 0.000 2.097 147 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 147 E C 2.175 178.485 176.600 -0.485 0.000 1.000 147 E CA 1.289 57.400 56.400 -0.483 0.000 0.804 147 E CB -0.270 28.644 29.700 -1.310 0.000 0.740 147 E HN 0.250 nan 8.360 nan 0.000 0.454 148 K N 0.365 120.465 120.400 -0.501 0.000 2.015 148 K HA -0.192 4.128 4.320 -0.000 0.000 0.216 148 K C 2.092 178.687 176.600 -0.008 0.000 1.052 148 K CA 1.665 57.908 56.287 -0.073 0.000 0.937 148 K CB -0.603 31.945 32.500 0.079 0.000 0.719 148 K HN 0.193 nan 8.250 nan 0.000 0.446 149 A N 0.576 123.369 122.820 -0.046 0.000 1.908 149 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 149 A C 2.493 180.068 177.584 -0.016 0.000 1.181 149 A CA 2.057 54.062 52.037 -0.054 0.000 0.627 149 A CB -0.712 18.200 19.000 -0.146 0.000 0.818 149 A HN 0.157 nan 8.150 nan 0.000 0.445 150 V N -0.165 119.748 119.914 -0.002 0.000 2.295 150 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 150 V C 3.052 179.300 176.094 0.257 0.000 1.049 150 V CA 1.918 64.288 62.300 0.116 0.000 1.024 150 V CB -1.355 30.567 31.823 0.165 0.000 0.648 150 V HN 0.621 nan 8.190 nan 0.000 0.447 151 A N 0.403 123.339 122.820 0.194 0.000 1.978 151 A HA -0.232 4.087 4.320 -0.000 0.000 0.220 151 A C 1.991 179.690 177.584 0.191 0.000 1.170 151 A CA 2.091 54.262 52.037 0.224 0.000 0.636 151 A CB -0.570 18.559 19.000 0.215 0.000 0.810 151 A HN 0.619 nan 8.150 nan 0.000 0.448 152 N N -1.943 116.842 118.700 0.141 0.000 2.422 152 N HA 0.026 4.766 4.740 -0.000 0.000 0.181 152 N C 1.186 176.742 175.510 0.076 0.000 1.080 152 N CA 0.632 53.740 53.050 0.097 0.000 0.893 152 N CB -0.175 38.354 38.487 0.070 0.000 0.973 152 N HN 0.570 nan 8.380 nan 0.000 0.456 153 F N 0.756 120.641 119.950 -0.108 0.000 2.179 153 F HA 0.194 4.721 4.527 -0.000 0.000 0.292 153 F C 0.325 175.960 175.800 -0.276 0.000 1.089 153 F CA 0.381 58.215 58.000 -0.277 0.000 1.295 153 F CB -0.043 38.654 39.000 -0.504 0.000 1.041 153 F HN -0.283 nan 8.300 nan 0.000 0.487 154 F N 0.461 120.466 119.950 0.091 0.000 2.370 154 F HA 0.227 4.754 4.527 0.000 0.000 0.324 154 F C 1.501 177.296 175.800 -0.008 0.000 1.116 154 F CA -0.543 57.457 58.000 0.000 0.000 1.123 154 F CB 0.784 39.891 39.000 0.178 0.000 1.238 154 F HN -0.095 nan 8.300 nan 0.000 0.536 155 S N 0.158 115.960 115.700 0.170 0.000 2.677 155 S HA 0.570 5.039 4.470 -0.000 0.000 0.246 155 S C 0.216 174.884 174.600 0.112 0.000 1.005 155 S CA 0.092 58.345 58.200 0.089 0.000 1.062 155 S CB -0.983 62.230 63.200 0.022 0.000 0.778 155 S HN 1.308 nan 8.310 nan 0.000 0.461 156 G N -0.018 108.888 108.800 0.176 0.000 2.453 156 G HA2 0.362 4.322 3.960 -0.000 0.000 0.665 156 G HA3 0.362 4.322 3.960 -0.000 0.000 0.665 156 G C -0.800 174.178 174.900 0.130 0.000 1.411 156 G CA -0.404 44.783 45.100 0.145 0.000 0.889 156 G HN 0.959 nan 8.290 nan 0.000 0.651 157 S N -1.385 114.399 115.700 0.140 0.000 2.757 157 S HA 0.766 5.236 4.470 -0.000 0.000 0.285 157 S C -1.048 173.649 174.600 0.161 0.000 1.196 157 S CA -0.277 57.997 58.200 0.123 0.000 0.856 157 S CB 1.677 64.984 63.200 0.178 0.000 1.212 157 S HN 2.187 nan 8.310 nan 0.000 0.516 158 c N 1.696 120.416 118.600 0.200 0.000 2.407 158 c HA 0.834 5.404 4.570 -0.000 0.000 0.328 158 c C -0.349 173.903 174.090 0.271 0.000 1.137 158 c CA 0.017 56.472 56.329 0.210 0.000 1.390 158 c CB -0.759 41.864 42.510 0.189 0.000 1.989 158 c HN 1.039 nan 8.230 nan 0.000 0.432 159 A N 7.827 130.764 122.820 0.194 0.000 2.664 159 A HA 0.682 5.002 4.320 -0.000 0.000 0.338 159 A C -2.823 174.792 177.584 0.052 0.000 1.280 159 A CA -1.161 50.935 52.037 0.099 0.000 0.809 159 A CB 0.273 19.236 19.000 -0.063 0.000 1.114 159 A HN 0.696 nan 8.150 nan 0.000 0.479 160 P HA 0.249 nan 4.420 nan 0.000 0.266 160 P C 0.405 177.753 177.300 0.080 0.000 1.195 160 P CA 0.358 63.559 63.100 0.167 0.000 0.768 160 P CB 0.306 32.221 31.700 0.359 0.000 0.838 161 c N 0.730 119.370 118.600 0.066 0.000 5.461 161 c HA -0.105 4.465 4.570 -0.000 0.000 0.227 161 c C 1.223 175.294 174.090 -0.033 0.000 1.350 161 c CA 0.233 56.570 56.329 0.013 0.000 1.285 161 c CB -2.503 40.013 42.510 0.010 0.000 2.111 161 c HN 0.781 nan 8.230 nan 0.000 0.625 162 A N 0.464 123.260 122.820 -0.040 0.000 2.296 162 A HA 0.497 4.817 4.320 -0.000 0.000 0.264 162 A C 0.153 177.776 177.584 0.065 0.000 1.097 162 A CA 0.560 52.584 52.037 -0.023 0.000 0.811 162 A CB 0.168 19.151 19.000 -0.029 0.000 1.072 162 A HN 0.435 nan 8.150 nan 0.000 0.495 163 D N 0.673 121.164 120.400 0.151 0.000 2.411 163 D HA 0.334 4.974 4.640 -0.000 0.000 0.225 163 D C 1.371 177.744 176.300 0.121 0.000 1.156 163 D CA 0.656 54.731 54.000 0.124 0.000 0.874 163 D CB 0.819 41.691 40.800 0.120 0.000 1.034 163 D HN 0.525 nan 8.370 nan 0.000 0.502 164 G N 2.632 111.477 108.800 0.074 0.000 2.470 164 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 164 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 164 G C 1.400 176.309 174.900 0.015 0.000 1.121 164 G CA 0.842 45.981 45.100 0.065 0.000 0.766 164 G HN 0.474 nan 8.290 nan 0.000 0.553 165 T N 0.820 115.357 114.554 -0.028 0.000 2.770 165 T HA -0.040 4.310 4.350 -0.000 0.000 0.263 165 T C 1.906 176.507 174.700 -0.165 0.000 1.039 165 T CA 1.468 63.526 62.100 -0.071 0.000 1.142 165 T CB -0.198 68.629 68.868 -0.069 0.000 0.868 165 T HN 0.189 nan 8.240 nan 0.000 0.435 166 D N 0.168 120.386 120.400 -0.304 0.000 2.194 166 D HA 0.076 4.716 4.640 -0.000 0.000 0.204 166 D C -0.217 175.494 176.300 -0.983 0.000 0.964 166 D CA 0.750 54.317 54.000 -0.721 0.000 0.846 166 D CB 0.045 40.229 40.800 -1.026 0.000 0.962 166 D HN 0.370 nan 8.370 nan 0.000 0.490 167 F N 0.011 119.986 119.950 0.042 0.000 2.686 167 F HA 0.291 4.818 4.527 -0.000 0.000 0.365 167 F C -1.771 174.066 175.800 0.061 0.000 1.196 167 F CA -2.073 55.962 58.000 0.059 0.000 1.198 167 F CB 1.678 40.722 39.000 0.073 0.000 1.454 167 F HN -0.190 nan 8.300 nan 0.000 0.539 168 P HA -0.168 nan 4.420 nan 0.000 0.221 168 P C 0.836 178.219 177.300 0.139 0.000 1.150 168 P CA 1.294 64.462 63.100 0.112 0.000 0.800 168 P CB 0.418 32.157 31.700 0.065 0.000 0.787 169 Q N 0.121 120.022 119.800 0.169 0.000 2.170 169 Q HA -0.051 4.289 4.340 -0.000 0.000 0.203 169 Q C 2.319 178.429 176.000 0.183 0.000 0.976 169 Q CA 1.076 56.978 55.803 0.166 0.000 0.858 169 Q CB -1.249 27.598 28.738 0.181 0.000 0.907 169 Q HN 0.295 nan 8.270 nan 0.000 0.433 170 L N -0.853 120.496 121.223 0.209 0.000 2.362 170 L HA -0.087 4.253 4.340 -0.000 0.000 0.219 170 L C 0.750 177.719 176.870 0.165 0.000 1.134 170 L CA 0.394 55.352 54.840 0.197 0.000 0.807 170 L CB -0.091 42.084 42.059 0.193 0.000 0.927 170 L HN 0.327 nan 8.230 nan 0.000 0.447 171 c N -1.570 117.118 118.600 0.148 0.000 2.863 171 c HA 0.115 4.685 4.570 -0.000 0.000 0.284 171 c C 2.145 176.308 174.090 0.120 0.000 1.426 171 c CA -0.690 55.717 56.329 0.130 0.000 1.782 171 c CB -0.450 42.124 42.510 0.107 0.000 2.554 171 c HN 0.481 nan 8.230 nan 0.000 0.566 172 Q N 0.892 120.765 119.800 0.122 0.000 2.084 172 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 172 Q C 1.542 177.609 176.000 0.111 0.000 0.978 172 Q CA 1.544 57.410 55.803 0.105 0.000 0.844 172 Q CB 0.076 28.875 28.738 0.101 0.000 0.898 172 Q HN 0.531 nan 8.270 nan 0.000 0.426 173 L N -0.414 120.888 121.223 0.132 0.000 2.509 173 L HA 0.052 4.392 4.340 -0.000 0.000 0.222 173 L C 0.665 177.694 176.870 0.264 0.000 1.123 173 L CA 0.375 55.314 54.840 0.165 0.000 0.856 173 L CB 0.476 42.603 42.059 0.113 0.000 0.985 173 L HN 0.465 nan 8.230 nan 0.000 0.456 174 c N -3.716 115.012 118.600 0.213 0.000 3.430 174 c HA 0.491 5.061 4.570 -0.000 0.000 0.268 174 c C -2.662 171.498 174.090 0.116 0.000 1.101 174 c CA -2.358 54.086 56.329 0.192 0.000 1.286 174 c CB -0.349 42.328 42.510 0.279 0.000 1.795 174 c HN 0.013 nan 8.230 nan 0.000 0.569 175 P HA 0.243 nan 4.420 nan 0.000 0.259 175 P C 1.343 178.671 177.300 0.048 0.000 1.155 175 P CA 3.017 66.152 63.100 0.058 0.000 0.759 175 P CB 0.174 31.897 31.700 0.039 0.000 0.753 176 G N 2.564 111.393 108.800 0.049 0.000 2.317 176 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.227 176 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.227 176 G C 0.593 175.522 174.900 0.050 0.000 1.042 176 G CA -0.150 44.972 45.100 0.038 0.000 0.623 176 G HN 0.679 nan 8.290 nan 0.000 0.509 177 c N 1.149 119.793 118.600 0.074 0.000 4.454 177 c HA 0.000 4.570 4.570 -0.000 0.000 0.298 177 c C 1.826 175.963 174.090 0.078 0.000 1.384 177 c CA 0.306 56.690 56.329 0.091 0.000 2.002 177 c CB -2.029 40.529 42.510 0.079 0.000 1.249 177 c HN 2.182 nan 8.230 nan 0.000 0.783 178 G N -0.171 108.665 108.800 0.061 0.000 2.224 178 G HA2 0.177 4.137 3.960 -0.000 0.000 0.239 178 G HA3 0.177 4.137 3.960 -0.000 0.000 0.239 178 G C 0.551 175.459 174.900 0.014 0.000 1.240 178 G CA 0.614 45.723 45.100 0.015 0.000 0.896 178 G HN 1.135 nan 8.290 nan 0.000 0.496 179 c N 3.770 122.329 118.600 -0.070 0.000 2.447 179 c HA 0.707 5.277 4.570 -0.000 0.000 0.402 179 c C 0.889 174.657 174.090 -0.537 0.000 1.356 179 c CA 0.032 56.293 56.329 -0.114 0.000 1.712 179 c CB -2.725 39.773 42.510 -0.020 0.000 2.540 179 c HN 1.033 nan 8.230 nan 0.000 0.593 180 S N -1.148 113.987 115.700 -0.941 0.000 2.655 180 S HA 0.274 4.744 4.470 -0.000 0.000 0.266 180 S C 0.611 174.710 174.600 -0.835 0.000 1.149 180 S CA 0.378 57.922 58.200 -1.094 0.000 0.818 180 S CB 0.538 63.477 63.200 -0.435 0.000 1.130 180 S HN 0.489 nan 8.310 nan 0.000 0.476 181 T N -0.190 114.158 114.554 -0.343 0.000 3.051 181 T HA 0.066 4.416 4.350 -0.000 0.000 0.269 181 T C 1.706 176.491 174.700 0.142 0.000 1.127 181 T CA 1.042 63.207 62.100 0.109 0.000 1.107 181 T CB -0.884 68.183 68.868 0.331 0.000 0.898 181 T HN 0.531 nan 8.240 nan 0.000 0.517 182 L N 0.760 121.979 121.223 -0.007 0.000 2.353 182 L HA 0.062 4.402 4.340 -0.000 0.000 0.220 182 L C 1.358 178.238 176.870 0.017 0.000 1.133 182 L CA 0.513 55.348 54.840 -0.008 0.000 0.798 182 L CB -0.636 41.370 42.059 -0.088 0.000 0.922 182 L HN 0.299 nan 8.230 nan 0.000 0.445 183 N N 0.936 119.650 118.700 0.024 0.000 2.500 183 N HA 0.009 4.749 4.740 -0.000 0.000 0.236 183 N C 1.068 176.663 175.510 0.141 0.000 1.022 183 N CA -0.218 52.872 53.050 0.067 0.000 0.935 183 N CB 1.069 39.622 38.487 0.111 0.000 1.147 183 N HN 0.254 nan 8.380 nan 0.000 0.512 184 Q N 2.551 122.374 119.800 0.038 0.000 2.376 184 Q HA -0.185 4.155 4.340 -0.000 0.000 0.211 184 Q C -0.151 175.977 176.000 0.213 0.000 0.986 184 Q CA 1.534 57.367 55.803 0.050 0.000 0.886 184 Q CB -0.223 28.444 28.738 -0.117 0.000 0.927 184 Q HN 0.530 nan 8.270 nan 0.000 0.457 185 Y N -0.442 119.947 120.300 0.148 0.000 2.524 185 Y HA 0.281 4.831 4.550 0.000 0.000 0.266 185 Y C -0.184 175.817 175.900 0.168 0.000 1.180 185 Y CA -1.972 56.206 58.100 0.129 0.000 1.244 185 Y CB -0.271 38.246 38.460 0.096 0.000 1.125 185 Y HN 0.154 nan 8.280 nan 0.000 0.524 186 F N 0.874 120.949 119.950 0.208 0.000 2.399 186 F HA 0.541 5.068 4.527 -0.000 0.000 0.342 186 F C 0.967 176.841 175.800 0.123 0.000 1.106 186 F CA 0.620 58.704 58.000 0.142 0.000 1.196 186 F CB 0.465 39.531 39.000 0.110 0.000 1.163 186 F HN 0.278 nan 8.300 nan 0.000 0.547 187 G N 4.462 112.701 108.800 -0.935 0.000 2.782 187 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.228 187 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.228 187 G C -0.084 174.670 174.900 -0.243 0.000 1.372 187 G CA 0.040 44.726 45.100 -0.691 0.000 0.862 187 G HN 0.802 nan 8.290 nan 0.000 0.547 188 Y N 0.355 120.603 120.300 -0.087 0.000 2.053 188 Y HA -0.106 4.444 4.550 -0.000 0.000 0.277 188 Y C 3.464 179.371 175.900 0.011 0.000 1.159 188 Y CA 2.579 60.658 58.100 -0.035 0.000 1.125 188 Y CB -0.801 37.612 38.460 -0.079 0.000 0.969 188 Y HN 0.440 nan 8.280 nan 0.000 0.492 189 S N -0.497 115.329 115.700 0.210 0.000 2.453 189 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 189 S C 2.261 176.986 174.600 0.209 0.000 1.005 189 S CA 0.837 59.148 58.200 0.186 0.000 0.949 189 S CB -0.726 62.554 63.200 0.134 0.000 0.774 189 S HN 0.653 nan 8.310 nan 0.000 0.510 190 G N 1.320 110.228 108.800 0.181 0.000 2.394 190 G HA2 0.022 3.982 3.960 -0.000 0.000 0.215 190 G HA3 0.022 3.982 3.960 -0.000 0.000 0.215 190 G C 1.546 176.533 174.900 0.146 0.000 1.165 190 G CA 0.687 45.926 45.100 0.232 0.000 0.784 190 G HN 0.538 nan 8.290 nan 0.000 0.535 191 A N 0.309 123.177 122.820 0.079 0.000 1.933 191 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 191 A C 2.140 179.706 177.584 -0.029 0.000 1.175 191 A CA 1.524 53.561 52.037 -0.001 0.000 0.628 191 A CB -0.507 18.512 19.000 0.031 0.000 0.814 191 A HN 0.386 nan 8.150 nan 0.000 0.444 192 F N 0.614 120.517 119.950 -0.078 0.000 2.146 192 F HA -0.064 4.462 4.527 -0.000 0.000 0.298 192 F C 2.113 177.842 175.800 -0.117 0.000 1.096 192 F CA 1.978 59.907 58.000 -0.119 0.000 1.275 192 F CB -0.223 38.702 39.000 -0.126 0.000 1.008 192 F HN 0.197 nan 8.300 nan 0.000 0.480 193 K N -0.296 120.016 120.400 -0.148 0.000 2.097 193 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 193 K C 2.472 178.869 176.600 -0.338 0.000 1.049 193 K CA 1.513 57.699 56.287 -0.168 0.000 0.933 193 K CB -0.817 31.776 32.500 0.155 0.000 0.717 193 K HN 0.490 nan 8.250 nan 0.000 0.442 194 c N 0.911 119.118 118.600 -0.655 0.000 2.411 194 c HA -0.116 4.454 4.570 -0.000 0.000 0.279 194 c C 2.478 176.248 174.090 -0.535 0.000 1.288 194 c CA 0.938 56.591 56.329 -1.128 0.000 1.764 194 c CB -0.897 40.965 42.510 -1.079 0.000 1.974 194 c HN 0.638 nan 8.230 nan 0.000 0.498 195 L N 1.399 122.370 121.223 -0.420 0.000 2.068 195 L HA 0.061 4.401 4.340 -0.000 0.000 0.204 195 L C 2.598 179.317 176.870 -0.252 0.000 1.076 195 L CA 2.378 57.042 54.840 -0.292 0.000 0.753 195 L CB -1.093 40.813 42.059 -0.254 0.000 0.910 195 L HN 0.374 nan 8.230 nan 0.000 0.439 196 K N -0.594 119.556 120.400 -0.417 0.000 2.063 196 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 196 K C 1.530 178.058 176.600 -0.121 0.000 1.048 196 K CA 1.935 58.061 56.287 -0.268 0.000 0.928 196 K CB -0.218 31.999 32.500 -0.472 0.000 0.713 196 K HN 0.378 nan 8.250 nan 0.000 0.442 197 D N -0.786 119.547 120.400 -0.112 0.000 2.310 197 D HA -0.039 4.601 4.640 -0.000 0.000 0.212 197 D C 1.078 177.367 176.300 -0.018 0.000 0.965 197 D CA 1.363 55.355 54.000 -0.014 0.000 0.879 197 D CB 0.242 41.099 40.800 0.096 0.000 0.921 197 D HN 0.591 nan 8.370 nan 0.000 0.510 198 G N -0.208 108.555 108.800 -0.061 0.000 2.144 198 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 198 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 198 G C 1.105 175.983 174.900 -0.036 0.000 0.988 198 G CA 0.545 45.619 45.100 -0.043 0.000 0.659 198 G HN 0.499 nan 8.290 nan 0.000 0.522 199 A N -0.450 122.337 122.820 -0.056 0.000 1.975 199 A HA 0.648 4.968 4.320 -0.000 0.000 0.215 199 A C 1.629 179.171 177.584 -0.069 0.000 1.170 199 A CA 2.063 54.080 52.037 -0.033 0.000 0.656 199 A CB -0.024 18.977 19.000 0.002 0.000 0.821 199 A HN 1.822 nan 8.150 nan 0.000 0.449 200 G N -1.929 106.796 108.800 -0.125 0.000 2.600 200 G HA2 0.471 4.431 3.960 -0.000 0.000 0.303 200 G HA3 0.471 4.431 3.960 -0.000 0.000 0.303 200 G C -0.559 174.284 174.900 -0.096 0.000 1.253 200 G CA -0.092 44.931 45.100 -0.129 0.000 0.974 200 G HN 0.002 nan 8.290 nan 0.000 0.483 201 D N -1.375 118.972 120.400 -0.087 0.000 2.388 201 D HA 0.107 4.747 4.640 -0.000 0.000 0.208 201 D C 0.304 176.649 176.300 0.076 0.000 1.035 201 D CA 0.610 54.619 54.000 0.015 0.000 0.875 201 D CB 1.664 42.426 40.800 -0.063 0.000 0.984 201 D HN 0.153 nan 8.370 nan 0.000 0.508 202 V N 0.110 119.961 119.914 -0.106 0.000 2.971 202 V HA 0.697 4.817 4.120 -0.000 0.000 0.309 202 V C -1.842 173.977 176.094 -0.459 0.000 1.130 202 V CA -0.749 61.415 62.300 -0.227 0.000 0.964 202 V CB 2.106 33.763 31.823 -0.277 0.000 1.029 202 V HN 0.041 nan 8.190 nan 0.000 0.427 203 A N 5.479 128.036 122.820 -0.438 0.000 2.335 203 A HA 0.852 5.172 4.320 -0.000 0.000 0.304 203 A C -1.311 176.043 177.584 -0.384 0.000 1.118 203 A CA -0.362 51.451 52.037 -0.373 0.000 0.757 203 A CB 0.861 19.787 19.000 -0.124 0.000 1.188 203 A HN 0.737 nan 8.150 nan 0.000 0.460 204 F N 3.062 122.984 119.950 -0.047 0.000 2.335 204 F HA 0.475 5.002 4.527 -0.000 0.000 0.365 204 F C 0.775 176.642 175.800 0.110 0.000 1.122 204 F CA -0.148 57.875 58.000 0.039 0.000 1.151 204 F CB 1.086 40.097 39.000 0.019 0.000 1.282 204 F HN 0.534 nan 8.300 nan 0.000 0.513 205 V N 0.208 120.299 119.914 0.294 0.000 3.149 205 V HA 0.671 4.791 4.120 -0.000 0.000 0.310 205 V C -0.661 175.625 176.094 0.321 0.000 1.353 205 V CA -1.350 61.154 62.300 0.340 0.000 1.040 205 V CB 1.747 33.713 31.823 0.238 0.000 1.136 205 V HN 0.488 nan 8.190 nan 0.000 0.477 206 K N -0.360 120.154 120.400 0.190 0.000 2.245 206 K HA 0.490 4.810 4.320 -0.000 0.000 0.234 206 K C 1.235 177.761 176.600 -0.124 0.000 1.021 206 K CA 0.026 56.349 56.287 0.060 0.000 0.898 206 K CB 0.880 33.250 32.500 -0.217 0.000 1.163 206 K HN 0.901 nan 8.250 nan 0.000 0.459 207 H N -0.058 118.905 119.070 -0.178 0.000 2.422 207 H HA -0.126 4.430 4.556 -0.000 0.000 0.298 207 H C 1.375 176.504 175.328 -0.332 0.000 1.098 207 H CA 2.087 57.891 56.048 -0.406 0.000 1.315 207 H CB -0.417 28.764 29.762 -0.968 0.000 1.382 207 H HN 0.688 nan 8.280 nan 0.000 0.523 208 S N 0.390 115.547 115.700 -0.906 0.000 2.461 208 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 208 S C 1.933 176.324 174.600 -0.348 0.000 1.005 208 S CA 0.760 58.656 58.200 -0.506 0.000 0.942 208 S CB -0.629 62.158 63.200 -0.687 0.000 0.776 208 S HN 0.435 nan 8.310 nan 0.000 0.514 209 T N 3.286 117.563 114.554 -0.461 0.000 2.620 209 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 209 T C 1.571 175.881 174.700 -0.651 0.000 1.044 209 T CA 1.876 63.702 62.100 -0.458 0.000 1.161 209 T CB -0.658 68.003 68.868 -0.345 0.000 0.862 209 T HN 0.510 nan 8.240 nan 0.000 0.438 210 I N -0.085 119.985 120.570 -0.833 0.000 2.286 210 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 210 I C 1.745 177.385 176.117 -0.795 0.000 1.115 210 I CA 1.524 62.132 61.300 -1.154 0.000 1.392 210 I CB -0.135 37.228 38.000 -1.063 0.000 1.065 210 I HN 0.149 nan 8.210 nan 0.000 0.418 211 F N 1.220 120.954 119.950 -0.360 0.000 2.293 211 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 211 F C 2.392 178.057 175.800 -0.226 0.000 1.086 211 F CA 1.097 58.956 58.000 -0.234 0.000 1.375 211 F CB -0.548 38.346 39.000 -0.176 0.000 1.045 211 F HN 0.101 nan 8.300 nan 0.000 0.516 212 E N -0.368 119.751 120.200 -0.135 0.000 2.358 212 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 212 E C 1.431 177.947 176.600 -0.140 0.000 1.010 212 E CA 0.460 56.779 56.400 -0.136 0.000 0.856 212 E CB -0.055 29.537 29.700 -0.179 0.000 0.795 212 E HN 0.430 nan 8.360 nan 0.000 0.504 213 N N -0.394 118.169 118.700 -0.228 0.000 2.332 213 N HA 0.108 4.848 4.740 -0.000 0.000 0.190 213 N C -0.133 175.335 175.510 -0.070 0.000 1.117 213 N CA 0.256 53.218 53.050 -0.146 0.000 0.883 213 N CB 1.176 39.550 38.487 -0.190 0.000 1.089 213 N HN 0.032 nan 8.380 nan 0.000 0.480 214 L N 1.032 122.180 121.223 -0.126 0.000 2.342 214 L HA 0.468 4.808 4.340 -0.000 0.000 0.276 214 L C 0.988 177.853 176.870 -0.009 0.000 0.997 214 L CA -0.429 54.389 54.840 -0.038 0.000 0.838 214 L CB 1.907 43.938 42.059 -0.046 0.000 1.224 214 L HN -0.092 nan 8.230 nan 0.000 0.416 215 A N 2.975 125.805 122.820 0.017 0.000 1.929 215 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 215 A C 0.841 178.451 177.584 0.044 0.000 1.176 215 A CA 0.865 52.919 52.037 0.029 0.000 0.628 215 A CB -0.218 18.794 19.000 0.020 0.000 0.816 215 A HN 0.720 nan 8.150 nan 0.000 0.444 216 N N 0.561 119.288 118.700 0.044 0.000 2.458 216 N HA 0.087 4.827 4.740 -0.000 0.000 0.270 216 N C 0.675 176.222 175.510 0.062 0.000 1.102 216 N CA -0.249 52.830 53.050 0.049 0.000 0.967 216 N CB 1.346 39.860 38.487 0.045 0.000 1.078 216 N HN 0.217 nan 8.380 nan 0.000 0.471 217 K N 2.345 122.785 120.400 0.067 0.000 2.211 217 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 217 K C 1.239 177.881 176.600 0.069 0.000 1.047 217 K CA 0.877 57.212 56.287 0.081 0.000 0.935 217 K CB -0.088 32.457 32.500 0.076 0.000 0.728 217 K HN 0.622 nan 8.250 nan 0.000 0.452 218 A N 1.204 124.058 122.820 0.057 0.000 2.015 218 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 218 A C 1.712 179.335 177.584 0.066 0.000 1.163 218 A CA 1.581 53.648 52.037 0.051 0.000 0.646 218 A CB -0.188 18.835 19.000 0.039 0.000 0.806 218 A HN 0.344 nan 8.150 nan 0.000 0.448 219 D N -0.485 119.965 120.400 0.083 0.000 2.162 219 D HA -0.056 4.584 4.640 -0.000 0.000 0.203 219 D C 2.075 178.496 176.300 0.201 0.000 0.967 219 D CA 0.739 54.815 54.000 0.127 0.000 0.840 219 D CB -0.254 40.621 40.800 0.126 0.000 0.972 219 D HN 0.412 nan 8.370 nan 0.000 0.482 220 R N 0.860 121.444 120.500 0.140 0.000 2.189 220 R HA -0.076 4.264 4.340 -0.000 0.000 0.223 220 R C 1.219 177.622 176.300 0.172 0.000 1.092 220 R CA 0.674 56.856 56.100 0.136 0.000 0.989 220 R CB -0.005 30.287 30.300 -0.015 0.000 0.876 220 R HN 0.102 nan 8.270 nan 0.000 0.457 221 D N 0.612 121.079 120.400 0.112 0.000 2.378 221 D HA -0.103 4.537 4.640 -0.000 0.000 0.222 221 D C 1.424 177.747 176.300 0.037 0.000 0.980 221 D CA 0.863 54.904 54.000 0.069 0.000 0.907 221 D CB 0.118 40.944 40.800 0.042 0.000 0.899 221 D HN 0.142 nan 8.370 nan 0.000 0.527 222 Q N -0.538 119.284 119.800 0.036 0.000 2.403 222 Q HA 0.034 4.374 4.340 -0.000 0.000 0.203 222 Q C -0.250 175.531 176.000 -0.364 0.000 0.932 222 Q CA 0.193 55.897 55.803 -0.165 0.000 0.945 222 Q CB 0.353 28.941 28.738 -0.250 0.000 1.045 222 Q HN 0.391 nan 8.270 nan 0.000 0.511 223 Y N -0.379 119.914 120.300 -0.011 0.000 2.598 223 Y HA 0.440 4.990 4.550 -0.000 0.000 0.340 223 Y C 0.423 176.305 175.900 -0.030 0.000 1.038 223 Y CA -0.924 57.168 58.100 -0.013 0.000 1.100 223 Y CB 1.659 40.134 38.460 0.025 0.000 1.281 223 Y HN -0.168 nan 8.280 nan 0.000 0.488 224 E N 0.681 120.957 120.200 0.127 0.000 2.456 224 E HA 0.619 4.969 4.350 -0.000 0.000 0.276 224 E C -1.760 174.871 176.600 0.051 0.000 0.981 224 E CA -1.017 55.414 56.400 0.051 0.000 0.814 224 E CB 2.839 32.529 29.700 -0.017 0.000 1.382 224 E HN 0.370 nan 8.360 nan 0.000 0.459 225 L N 1.532 122.779 121.223 0.040 0.000 2.346 225 L HA 0.475 4.815 4.340 -0.000 0.000 0.276 225 L C -0.780 176.113 176.870 0.039 0.000 1.006 225 L CA -0.816 54.059 54.840 0.058 0.000 0.817 225 L CB 1.242 43.358 42.059 0.095 0.000 1.272 225 L HN 0.282 nan 8.230 nan 0.000 0.421 226 L N 2.445 123.702 121.223 0.056 0.000 2.265 226 L HA 0.370 4.710 4.340 -0.000 0.000 0.288 226 L C -0.483 176.437 176.870 0.082 0.000 1.058 226 L CA -0.405 54.470 54.840 0.059 0.000 0.809 226 L CB 1.079 43.199 42.059 0.102 0.000 1.179 226 L HN 0.687 nan 8.230 nan 0.000 0.429 227 c N 3.071 121.703 118.600 0.053 0.000 2.358 227 c HA 0.288 4.858 4.570 -0.000 0.000 0.354 227 c C 1.932 176.046 174.090 0.040 0.000 1.183 227 c CA -0.892 55.460 56.329 0.038 0.000 2.150 227 c CB 1.203 43.720 42.510 0.012 0.000 2.361 227 c HN 0.812 nan 8.230 nan 0.000 0.535 228 L N 1.413 122.648 121.223 0.019 0.000 2.261 228 L HA -0.128 4.212 4.340 -0.000 0.000 0.216 228 L C 1.726 178.607 176.870 0.019 0.000 1.114 228 L CA 1.408 56.260 54.840 0.021 0.000 0.777 228 L CB -0.440 41.615 42.059 -0.006 0.000 0.910 228 L HN 0.818 nan 8.230 nan 0.000 0.440 229 D N -1.743 118.663 120.400 0.010 0.000 2.370 229 D HA -0.083 4.557 4.640 -0.000 0.000 0.230 229 D C 0.042 176.353 176.300 0.018 0.000 1.143 229 D CA -0.193 53.813 54.000 0.010 0.000 0.834 229 D CB -0.509 40.290 40.800 -0.001 0.000 0.944 229 D HN 0.117 nan 8.370 nan 0.000 0.504 230 N N 0.331 119.050 118.700 0.032 0.000 2.740 230 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 230 N C -0.444 175.079 175.510 0.022 0.000 1.062 230 N CA 1.469 54.542 53.050 0.039 0.000 0.704 230 N CB -1.857 36.656 38.487 0.043 0.000 0.968 230 N HN 0.706 nan 8.380 nan 0.000 0.547 231 T N -3.205 111.357 114.554 0.013 0.000 2.864 231 T HA 0.767 5.117 4.350 -0.000 0.000 0.289 231 T C -0.013 174.683 174.700 -0.008 0.000 1.082 231 T CA -0.940 61.159 62.100 -0.001 0.000 1.009 231 T CB 2.712 71.578 68.868 -0.003 0.000 1.234 231 T HN 0.178 nan 8.240 nan 0.000 0.526 232 R N 0.103 120.590 120.500 -0.021 0.000 2.803 232 R HA 0.789 5.129 4.340 -0.000 0.000 0.276 232 R C -0.826 175.467 176.300 -0.012 0.000 0.978 232 R CA -1.050 55.035 56.100 -0.026 0.000 0.939 232 R CB 2.167 32.431 30.300 -0.060 0.000 1.179 232 R HN 0.615 nan 8.270 nan 0.000 0.472 233 K N 0.965 121.366 120.400 0.001 0.000 2.536 233 K HA 0.393 4.713 4.320 -0.000 0.000 0.269 233 K C -2.815 173.800 176.600 0.026 0.000 0.965 233 K CA -2.060 54.232 56.287 0.010 0.000 0.860 233 K CB 2.463 34.970 32.500 0.012 0.000 1.423 233 K HN 0.257 nan 8.250 nan 0.000 0.438 234 P HA -0.096 nan 4.420 nan 0.000 0.267 234 P C 0.863 178.213 177.300 0.083 0.000 1.200 234 P CA -0.227 62.902 63.100 0.049 0.000 0.772 234 P CB 0.501 32.226 31.700 0.042 0.000 0.855 235 V N -0.060 119.906 119.914 0.088 0.000 3.026 235 V HA -0.186 3.934 4.120 -0.000 0.000 0.265 235 V C 1.193 177.489 176.094 0.336 0.000 1.121 235 V CA 2.127 64.489 62.300 0.103 0.000 1.142 235 V CB -1.281 30.474 31.823 -0.114 0.000 0.730 235 V HN 0.540 nan 8.190 nan 0.000 0.503 236 D N 0.140 120.735 120.400 0.324 0.000 2.350 236 D HA -0.046 4.594 4.640 -0.000 0.000 0.213 236 D C 1.350 177.625 176.300 -0.041 0.000 1.031 236 D CA 0.409 54.621 54.000 0.353 0.000 0.861 236 D CB -0.164 40.782 40.800 0.245 0.000 0.926 236 D HN 0.636 nan 8.370 nan 0.000 0.520 237 E N -0.174 120.010 120.200 -0.027 0.000 2.411 237 E HA 0.054 4.404 4.350 -0.000 0.000 0.204 237 E C 0.446 176.960 176.600 -0.143 0.000 1.059 237 E CA -0.425 55.884 56.400 -0.152 0.000 1.112 237 E CB -0.081 29.582 29.700 -0.061 0.000 1.168 237 E HN 0.420 nan 8.360 nan 0.000 0.445 238 Y N -0.200 120.104 120.300 0.007 0.000 2.315 238 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 238 Y C 1.560 177.397 175.900 -0.105 0.000 1.154 238 Y CA 0.751 58.840 58.100 -0.018 0.000 1.229 238 Y CB -0.394 38.068 38.460 0.003 0.000 0.980 238 Y HN -0.127 nan 8.280 nan 0.000 0.540 239 K N 0.166 120.313 120.400 -0.421 0.000 2.280 239 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 239 K C 0.542 177.163 176.600 0.034 0.000 1.047 239 K CA 1.392 57.499 56.287 -0.300 0.000 0.942 239 K CB -0.087 32.191 32.500 -0.371 0.000 0.739 239 K HN 0.490 nan 8.250 nan 0.000 0.457 240 D N -1.176 119.216 120.400 -0.013 0.000 2.433 240 D HA 0.028 4.668 4.640 -0.000 0.000 0.211 240 D C -0.252 176.037 176.300 -0.018 0.000 1.114 240 D CA 0.211 54.205 54.000 -0.010 0.000 0.837 240 D CB 0.619 41.397 40.800 -0.038 0.000 0.984 240 D HN 0.039 nan 8.370 nan 0.000 0.505 241 c N 3.031 121.658 118.600 0.044 0.000 3.482 241 c HA 0.235 4.805 4.570 -0.000 0.000 0.208 241 c C -0.626 173.546 174.090 0.136 0.000 1.306 241 c CA -0.475 55.877 56.329 0.039 0.000 1.254 241 c CB -1.094 41.448 42.510 0.053 0.000 1.832 241 c HN 0.373 nan 8.230 nan 0.000 0.554 242 H N 0.794 119.933 119.070 0.115 0.000 2.949 242 H HA 0.474 5.030 4.556 -0.000 0.000 0.356 242 H C -0.089 175.331 175.328 0.154 0.000 1.212 242 H CA -0.868 55.283 56.048 0.171 0.000 1.136 242 H CB 0.881 30.795 29.762 0.253 0.000 1.869 242 H HN 0.289 nan 8.280 nan 0.000 0.556 243 L N -0.040 121.347 121.223 0.272 0.000 2.307 243 L HA 0.435 4.775 4.340 -0.000 0.000 0.211 243 L C 0.905 177.885 176.870 0.183 0.000 1.099 243 L CA 0.928 55.866 54.840 0.163 0.000 0.816 243 L CB 0.030 42.189 42.059 0.166 0.000 0.952 243 L HN 0.804 nan 8.230 nan 0.000 0.455 244 A N -0.655 122.381 122.820 0.360 0.000 2.452 244 A HA 0.502 4.822 4.320 -0.000 0.000 0.294 244 A C -1.654 176.019 177.584 0.148 0.000 1.010 244 A CA -0.632 51.549 52.037 0.240 0.000 0.613 244 A CB 0.888 19.908 19.000 0.032 0.000 1.363 244 A HN 0.046 nan 8.150 nan 0.000 0.463 245 Q N 0.012 119.782 119.800 -0.049 0.000 2.316 245 Q HA 0.613 4.953 4.340 -0.000 0.000 0.264 245 Q C -0.612 175.197 176.000 -0.318 0.000 0.987 245 Q CA -0.866 54.797 55.803 -0.234 0.000 0.852 245 Q CB 2.429 31.008 28.738 -0.265 0.000 1.287 245 Q HN 1.215 nan 8.270 nan 0.000 0.448 246 V N -0.504 119.137 119.914 -0.454 0.000 3.001 246 V HA 0.701 4.821 4.120 -0.000 0.000 0.314 246 V C -2.797 173.070 176.094 -0.378 0.000 1.099 246 V CA -3.073 58.898 62.300 -0.549 0.000 0.989 246 V CB 1.597 33.028 31.823 -0.653 0.000 1.040 246 V HN 0.561 nan 8.190 nan 0.000 0.434 247 P HA 0.211 nan 4.420 nan 0.000 0.269 247 P C 0.059 177.579 177.300 0.366 0.000 1.215 247 P CA 0.199 63.329 63.100 0.051 0.000 0.780 247 P CB 0.397 32.083 31.700 -0.024 0.000 0.898 248 S N 1.698 117.732 115.700 0.556 0.000 2.589 248 S HA 0.111 4.581 4.470 -0.000 0.000 0.265 248 S C 0.197 175.306 174.600 0.850 0.000 1.342 248 S CA -0.340 58.370 58.200 0.850 0.000 1.005 248 S CB -0.171 63.406 63.200 0.628 0.000 0.909 248 S HN 0.412 nan 8.310 nan 0.000 0.555 249 H N -0.021 119.445 119.070 0.660 0.000 2.836 249 H HA 0.344 4.900 4.556 -0.000 0.000 0.368 249 H C 0.393 175.985 175.328 0.440 0.000 1.164 249 H CA 0.462 56.821 56.048 0.518 0.000 1.425 249 H CB 0.730 30.778 29.762 0.476 0.000 1.414 249 H HN 0.723 nan 8.280 nan 0.000 0.614 250 T N 0.988 115.802 114.554 0.433 0.000 2.894 250 T HA 0.266 4.616 4.350 -0.000 0.000 0.309 250 T C -1.119 173.717 174.700 0.227 0.000 1.208 250 T CA -0.800 61.465 62.100 0.276 0.000 1.016 250 T CB 1.148 70.009 68.868 -0.012 0.000 1.192 250 T HN 0.249 nan 8.240 nan 0.000 0.491 251 V N 4.568 124.613 119.914 0.219 0.000 2.498 251 V HA 0.523 4.642 4.120 -0.000 0.000 0.279 251 V C 0.639 176.757 176.094 0.040 0.000 1.048 251 V CA -0.345 62.056 62.300 0.168 0.000 0.967 251 V CB 0.949 32.921 31.823 0.248 0.000 0.988 251 V HN 0.769 nan 8.190 nan 0.000 0.473 252 V N 2.473 122.376 119.914 -0.019 0.000 2.850 252 V HA 1.079 5.199 4.120 -0.000 0.000 0.315 252 V C -0.020 176.030 176.094 -0.074 0.000 1.064 252 V CA -0.447 61.830 62.300 -0.038 0.000 0.979 252 V CB 1.544 33.352 31.823 -0.026 0.000 1.039 252 V HN 1.166 nan 8.190 nan 0.000 0.452 253 A N 2.161 124.951 122.820 -0.050 0.000 2.602 253 A HA 0.756 5.076 4.320 -0.000 0.000 0.290 253 A C -0.352 177.209 177.584 -0.038 0.000 1.114 253 A CA -1.193 50.810 52.037 -0.057 0.000 0.683 253 A CB 1.285 20.264 19.000 -0.036 0.000 1.281 253 A HN 0.896 nan 8.150 nan 0.000 0.416 254 R N 0.240 120.717 120.500 -0.040 0.000 2.734 254 R HA 0.244 4.584 4.340 -0.000 0.000 0.266 254 R C 0.669 176.958 176.300 -0.019 0.000 1.044 254 R CA 0.423 56.503 56.100 -0.033 0.000 1.128 254 R CB 0.418 30.698 30.300 -0.033 0.000 1.010 254 R HN 0.699 nan 8.270 nan 0.000 0.461 255 S N 1.119 116.807 115.700 -0.020 0.000 2.470 255 S HA -0.009 4.461 4.470 -0.000 0.000 0.225 255 S C 0.675 175.270 174.600 -0.007 0.000 1.006 255 S CA 0.619 58.813 58.200 -0.009 0.000 0.934 255 S CB 0.202 63.394 63.200 -0.014 0.000 0.778 255 S HN 0.515 nan 8.310 nan 0.000 0.517 256 M N 0.534 120.126 119.600 -0.013 0.000 2.253 256 M HA 0.533 5.013 4.480 -0.000 0.000 0.314 256 M C 0.137 176.432 176.300 -0.009 0.000 1.019 256 M CA -0.132 55.163 55.300 -0.009 0.000 0.932 256 M CB 1.337 33.929 32.600 -0.014 0.000 1.606 256 M HN 0.276 nan 8.290 nan 0.000 0.430 257 G N 3.053 111.852 108.800 -0.002 0.000 2.395 257 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.300 257 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.300 257 G C 0.446 175.344 174.900 -0.003 0.000 0.998 257 G CA 0.494 45.593 45.100 -0.001 0.000 1.046 257 G HN 1.145 nan 8.290 nan 0.000 0.513 258 G N -0.684 108.116 108.800 -0.000 0.000 3.042 258 G HA2 0.345 4.305 3.960 -0.000 0.000 0.212 258 G HA3 0.345 4.305 3.960 -0.000 0.000 0.212 258 G C 0.880 175.784 174.900 0.007 0.000 1.166 258 G CA 0.451 45.548 45.100 -0.005 0.000 0.767 258 G HN 0.982 nan 8.290 nan 0.000 0.546 259 K N 0.402 120.814 120.400 0.020 0.000 3.117 259 K HA -0.182 4.138 4.320 -0.000 0.000 0.269 259 K C 1.491 178.128 176.600 0.062 0.000 1.098 259 K CA 0.792 57.101 56.287 0.038 0.000 0.785 259 K CB -0.962 31.557 32.500 0.031 0.000 1.242 259 K HN 0.632 nan 8.250 nan 0.000 0.491 260 E N 1.109 121.346 120.200 0.062 0.000 2.160 260 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 260 E C 1.305 177.992 176.600 0.144 0.000 0.991 260 E CA 2.015 58.468 56.400 0.089 0.000 0.810 260 E CB -0.190 29.549 29.700 0.064 0.000 0.742 260 E HN 0.655 nan 8.360 nan 0.000 0.466 261 D N 2.035 122.510 120.400 0.126 0.000 2.097 261 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 261 D C 2.356 178.761 176.300 0.175 0.000 0.989 261 D CA 0.893 54.991 54.000 0.163 0.000 0.827 261 D CB -0.791 40.078 40.800 0.115 0.000 0.966 261 D HN 0.280 nan 8.370 nan 0.000 0.456 262 L N 0.142 121.439 121.223 0.123 0.000 2.046 262 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 262 L C 2.920 179.871 176.870 0.135 0.000 1.077 262 L CA 0.723 55.625 54.840 0.104 0.000 0.747 262 L CB -0.421 41.683 42.059 0.074 0.000 0.896 262 L HN -0.029 nan 8.230 nan 0.000 0.432 263 I N -0.844 119.827 120.570 0.169 0.000 2.151 263 I HA -0.390 3.779 4.170 -0.000 0.000 0.243 263 I C 2.502 178.773 176.117 0.257 0.000 1.080 263 I CA 1.951 63.386 61.300 0.225 0.000 1.339 263 I CB -0.487 37.638 38.000 0.207 0.000 1.039 263 I HN 0.539 nan 8.210 nan 0.000 0.409 264 W N 2.233 123.586 121.300 0.088 0.000 2.355 264 W HA -0.241 4.419 4.660 0.000 0.000 0.309 264 W C 2.373 178.949 176.519 0.095 0.000 1.206 264 W CA 1.743 59.138 57.345 0.083 0.000 1.284 264 W CB -0.183 29.324 29.460 0.078 0.000 1.145 264 W HN 0.213 nan 8.180 nan 0.000 0.502 265 E N 0.677 120.827 120.200 -0.082 0.000 2.130 265 E HA -0.304 4.046 4.350 -0.000 0.000 0.196 265 E C 2.279 178.779 176.600 -0.167 0.000 0.998 265 E CA 1.790 58.081 56.400 -0.182 0.000 0.806 265 E CB -0.405 29.290 29.700 -0.010 0.000 0.738 265 E HN 0.295 nan 8.360 nan 0.000 0.459 266 L N 0.490 121.680 121.223 -0.055 0.000 2.007 266 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 266 L C 2.194 179.067 176.870 0.005 0.000 1.073 266 L CA 1.471 56.312 54.840 0.001 0.000 0.744 266 L CB -0.371 41.737 42.059 0.081 0.000 0.898 266 L HN 0.174 nan 8.230 nan 0.000 0.435 267 L N -0.035 121.171 121.223 -0.028 0.000 2.083 267 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 267 L C 2.397 179.204 176.870 -0.106 0.000 1.083 267 L CA 1.573 56.361 54.840 -0.087 0.000 0.752 267 L CB -0.923 40.935 42.059 -0.334 0.000 0.899 267 L HN 0.457 nan 8.230 nan 0.000 0.433 268 N N -0.087 118.340 118.700 -0.455 0.000 2.084 268 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 268 N C 1.936 177.349 175.510 -0.161 0.000 1.030 268 N CA 1.386 54.126 53.050 -0.515 0.000 0.849 268 N CB 0.014 37.859 38.487 -1.070 0.000 1.012 268 N HN 0.276 nan 8.380 nan 0.000 0.423 269 Q N -0.400 119.334 119.800 -0.109 0.000 2.119 269 Q HA -0.045 4.295 4.340 -0.000 0.000 0.201 269 Q C 2.058 178.143 176.000 0.143 0.000 0.972 269 Q CA 1.315 57.143 55.803 0.041 0.000 0.847 269 Q CB -0.268 28.471 28.738 0.002 0.000 0.903 269 Q HN 0.506 nan 8.270 nan 0.000 0.433 270 A N 2.185 125.096 122.820 0.151 0.000 1.865 270 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 270 A C 2.134 179.828 177.584 0.183 0.000 1.191 270 A CA 1.930 54.137 52.037 0.283 0.000 0.623 270 A CB -0.754 18.449 19.000 0.338 0.000 0.826 270 A HN 0.546 nan 8.150 nan 0.000 0.444 271 Q N -0.886 118.994 119.800 0.133 0.000 2.224 271 Q HA -0.142 4.198 4.340 -0.000 0.000 0.203 271 Q C 1.605 177.628 176.000 0.038 0.000 0.970 271 Q CA 1.496 57.348 55.803 0.081 0.000 0.865 271 Q CB -0.310 28.504 28.738 0.127 0.000 0.922 271 Q HN 0.744 nan 8.270 nan 0.000 0.445 272 E N 0.232 120.450 120.200 0.029 0.000 2.046 272 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 272 E C 1.689 178.169 176.600 -0.199 0.000 0.982 272 E CA 1.233 57.598 56.400 -0.058 0.000 0.800 272 E CB 0.030 29.699 29.700 -0.051 0.000 0.756 272 E HN 0.605 nan 8.360 nan 0.000 0.449 273 H N -1.327 117.574 119.070 -0.283 0.000 2.415 273 H HA 0.017 4.573 4.556 -0.000 0.000 0.297 273 H C 0.545 175.364 175.328 -0.848 0.000 1.048 273 H CA 0.989 56.648 56.048 -0.649 0.000 1.365 273 H CB 0.223 29.388 29.762 -0.994 0.000 1.421 273 H HN 0.055 nan 8.280 nan 0.000 0.533 274 F N -0.180 119.844 119.950 0.124 0.000 2.814 274 F HA 0.373 4.900 4.527 -0.000 0.000 0.326 274 F C 1.314 177.026 175.800 -0.147 0.000 1.159 274 F CA -0.384 57.623 58.000 0.011 0.000 1.234 274 F CB 0.109 39.189 39.000 0.132 0.000 1.016 274 F HN 0.048 nan 8.300 nan 0.000 0.510 275 G N -0.019 108.784 108.800 0.005 0.000 2.516 275 G HA2 0.148 4.108 3.960 -0.000 0.000 0.276 275 G HA3 0.148 4.108 3.960 -0.000 0.000 0.276 275 G C 0.047 174.966 174.900 0.031 0.000 1.390 275 G CA -0.665 44.458 45.100 0.038 0.000 1.050 275 G HN -0.119 nan 8.290 nan 0.000 0.519 276 K N 1.201 121.632 120.400 0.051 0.000 2.430 276 K HA 0.030 4.350 4.320 -0.000 0.000 0.280 276 K C -0.006 176.561 176.600 -0.056 0.000 1.063 276 K CA 0.582 56.830 56.287 -0.065 0.000 1.071 276 K CB 0.303 32.657 32.500 -0.243 0.000 0.899 276 K HN 0.587 nan 8.250 nan 0.000 0.473 277 D N 1.949 122.315 120.400 -0.057 0.000 3.046 277 D HA -0.175 4.465 4.640 -0.000 0.000 0.210 277 D C 0.559 176.841 176.300 -0.031 0.000 1.124 277 D CA 0.946 54.921 54.000 -0.041 0.000 0.986 277 D CB -0.096 40.683 40.800 -0.035 0.000 1.118 277 D HN 0.492 nan 8.370 nan 0.000 0.416 278 K N 0.013 120.395 120.400 -0.029 0.000 2.418 278 K HA 0.105 4.425 4.320 -0.000 0.000 0.195 278 K C 0.943 177.531 176.600 -0.021 0.000 1.035 278 K CA 0.388 56.650 56.287 -0.042 0.000 1.003 278 K CB 0.862 33.318 32.500 -0.072 0.000 0.793 278 K HN 0.216 nan 8.250 nan 0.000 0.494 279 S N -0.431 115.287 115.700 0.030 0.000 2.537 279 S HA 0.345 4.815 4.470 -0.000 0.000 0.271 279 S C -0.126 174.515 174.600 0.068 0.000 1.148 279 S CA -0.700 57.556 58.200 0.093 0.000 0.868 279 S CB 1.566 64.938 63.200 0.287 0.000 1.115 279 S HN -0.009 nan 8.310 nan 0.000 0.461 280 K N 1.463 121.904 120.400 0.068 0.000 2.284 280 K HA 0.138 4.458 4.320 -0.000 0.000 0.198 280 K C 1.059 177.684 176.600 0.042 0.000 1.048 280 K CA 0.636 56.946 56.287 0.037 0.000 0.987 280 K CB 0.059 32.580 32.500 0.035 0.000 0.800 280 K HN 0.483 nan 8.250 nan 0.000 0.486 281 E N -0.145 120.106 120.200 0.086 0.000 2.046 281 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 281 E C -0.225 176.295 176.600 -0.134 0.000 0.982 281 E CA 0.887 57.314 56.400 0.045 0.000 0.800 281 E CB 0.134 29.924 29.700 0.152 0.000 0.756 281 E HN 0.055 nan 8.360 nan 0.000 0.449 282 F N -0.329 119.407 119.950 -0.356 0.000 2.619 282 F HA 0.436 4.963 4.527 -0.000 0.000 0.308 282 F C -1.677 173.998 175.800 -0.209 0.000 1.097 282 F CA -0.940 56.740 58.000 -0.534 0.000 0.953 282 F CB 1.714 39.964 39.000 -1.250 0.000 1.287 282 F HN -0.337 nan 8.300 nan 0.000 0.446 283 Q N 4.544 123.692 119.800 -1.087 0.000 2.321 283 Q HA 0.412 4.752 4.340 -0.000 0.000 0.270 283 Q C -0.070 175.202 176.000 -1.213 0.000 1.032 283 Q CA -0.590 54.745 55.803 -0.779 0.000 0.784 283 Q CB 2.178 30.646 28.738 -0.449 0.000 1.264 283 Q HN 0.755 nan 8.270 nan 0.000 0.448 284 L N 1.381 122.061 121.223 -0.905 0.000 2.179 284 L HA 0.166 4.506 4.340 -0.000 0.000 0.208 284 L C 0.134 176.420 176.870 -0.974 0.000 1.096 284 L CA 1.614 55.838 54.840 -1.026 0.000 0.779 284 L CB 0.161 41.505 42.059 -1.191 0.000 0.922 284 L HN 0.702 nan 8.230 nan 0.000 0.443 285 F N -0.722 119.037 119.950 -0.318 0.000 2.837 285 F HA 0.404 4.931 4.527 0.000 0.000 0.298 285 F C 0.674 176.351 175.800 -0.205 0.000 1.161 285 F CA -0.109 57.749 58.000 -0.236 0.000 1.353 285 F CB -0.607 38.211 39.000 -0.305 0.000 0.951 285 F HN 0.074 nan 8.300 nan 0.000 0.508 286 S N -1.646 113.966 115.700 -0.147 0.000 2.636 286 S HA 0.776 5.246 4.470 -0.000 0.000 0.266 286 S C -0.762 173.730 174.600 -0.181 0.000 1.147 286 S CA -0.638 57.486 58.200 -0.126 0.000 0.815 286 S CB 1.962 65.084 63.200 -0.130 0.000 1.119 286 S HN 0.092 nan 8.310 nan 0.000 0.470 287 S N 0.447 116.068 115.700 -0.131 0.000 2.606 287 S HA 0.522 4.992 4.470 -0.000 0.000 0.290 287 S C -2.613 171.901 174.600 -0.143 0.000 1.103 287 S CA -0.569 57.556 58.200 -0.125 0.000 0.870 287 S CB 1.467 64.655 63.200 -0.020 0.000 1.077 287 S HN 0.657 nan 8.310 nan 0.000 0.448 288 P HA 0.008 nan 4.420 nan 0.000 0.223 288 P C 0.762 177.879 177.300 -0.306 0.000 1.151 288 P CA 0.886 63.809 63.100 -0.296 0.000 0.787 288 P CB -0.215 31.262 31.700 -0.373 0.000 0.788 289 H N -0.413 118.649 119.070 -0.014 0.000 2.555 289 H HA 0.329 4.885 4.556 -0.000 0.000 0.269 289 H C 1.437 176.685 175.328 -0.133 0.000 0.988 289 H CA 1.222 57.255 56.048 -0.026 0.000 1.178 289 H CB 0.175 29.968 29.762 0.053 0.000 1.373 289 H HN 0.243 nan 8.280 nan 0.000 0.588 290 G N -0.054 108.728 108.800 -0.030 0.000 2.359 290 G HA2 0.098 4.058 3.960 -0.000 0.000 0.293 290 G HA3 0.098 4.058 3.960 -0.000 0.000 0.293 290 G C -1.450 173.450 174.900 0.000 0.000 1.300 290 G CA -1.041 44.022 45.100 -0.063 0.000 0.888 290 G HN 0.016 nan 8.290 nan 0.000 0.541 291 K N 0.378 120.797 120.400 0.032 0.000 2.156 291 K HA 0.505 4.825 4.320 -0.000 0.000 0.254 291 K C -0.649 176.019 176.600 0.114 0.000 0.950 291 K CA -0.558 55.763 56.287 0.057 0.000 0.849 291 K CB 1.324 33.855 32.500 0.052 0.000 1.100 291 K HN 0.539 nan 8.250 nan 0.000 0.434 292 D N 1.450 121.919 120.400 0.115 0.000 2.708 292 D HA -0.192 4.448 4.640 -0.000 0.000 0.236 292 D C -0.628 175.788 176.300 0.193 0.000 1.146 292 D CA 0.925 55.029 54.000 0.173 0.000 0.662 292 D CB -1.184 39.752 40.800 0.225 0.000 1.059 292 D HN 0.371 nan 8.370 nan 0.000 0.428 293 L N 0.196 121.508 121.223 0.147 0.000 2.281 293 L HA 0.315 4.655 4.340 -0.000 0.000 0.285 293 L C 1.986 178.897 176.870 0.068 0.000 1.074 293 L CA -0.572 54.347 54.840 0.131 0.000 0.817 293 L CB 0.768 42.901 42.059 0.123 0.000 1.168 293 L HN 0.169 nan 8.230 nan 0.000 0.434 294 L N 1.511 122.745 121.223 0.019 0.000 3.271 294 L HA -0.331 4.008 4.340 -0.000 0.000 0.385 294 L C -0.370 176.179 176.870 -0.536 0.000 0.696 294 L CA 1.447 56.134 54.840 -0.256 0.000 3.118 294 L CB -1.105 40.677 42.059 -0.462 0.000 0.639 294 L HN 0.421 nan 8.230 nan 0.000 0.752 295 F N -0.934 119.150 119.950 0.225 0.000 2.643 295 F HA 0.522 5.049 4.527 -0.000 0.000 0.314 295 F C 0.314 176.271 175.800 0.261 0.000 1.096 295 F CA -0.948 57.242 58.000 0.316 0.000 0.953 295 F CB 1.220 40.434 39.000 0.358 0.000 1.345 295 F HN -0.274 nan 8.300 nan 0.000 0.468 296 K N 0.787 121.453 120.400 0.444 0.000 2.298 296 K HA 0.123 4.443 4.320 -0.000 0.000 0.280 296 K C -0.075 176.624 176.600 0.165 0.000 1.032 296 K CA -0.189 56.224 56.287 0.211 0.000 0.958 296 K CB 0.691 33.214 32.500 0.039 0.000 0.978 296 K HN 0.500 nan 8.250 nan 0.000 0.472 297 D N 0.460 120.898 120.400 0.065 0.000 2.178 297 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 297 D C 1.460 177.709 176.300 -0.086 0.000 0.980 297 D CA 1.381 55.389 54.000 0.013 0.000 0.842 297 D CB 0.050 40.830 40.800 -0.033 0.000 0.948 297 D HN 0.521 nan 8.370 nan 0.000 0.472 298 S N -0.591 115.028 115.700 -0.135 0.000 2.607 298 S HA 0.246 4.716 4.470 -0.000 0.000 0.224 298 S C 0.980 175.602 174.600 0.037 0.000 0.969 298 S CA -0.093 58.024 58.200 -0.139 0.000 0.927 298 S CB -0.049 62.940 63.200 -0.353 0.000 0.772 298 S HN 0.222 nan 8.310 nan 0.000 0.533 299 A N 1.025 123.763 122.820 -0.137 0.000 2.340 299 A HA 0.570 4.890 4.320 -0.000 0.000 0.268 299 A C 0.344 177.247 177.584 -1.136 0.000 1.100 299 A CA -0.374 51.326 52.037 -0.561 0.000 0.803 299 A CB 0.171 18.727 19.000 -0.741 0.000 1.043 299 A HN 0.469 nan 8.150 nan 0.000 0.488 300 H N -0.115 118.158 119.070 -1.328 0.000 2.827 300 H HA 0.432 4.988 4.556 0.000 0.000 0.269 300 H C 0.934 175.361 175.328 -1.502 0.000 1.031 300 H CA 0.769 56.119 56.048 -1.163 0.000 1.202 300 H CB 0.931 30.412 29.762 -0.468 0.000 1.511 300 H HN 1.052 nan 8.280 nan 0.000 0.517 301 G N -1.085 106.464 108.800 -2.085 0.000 2.323 301 G HA2 0.302 4.262 3.960 -0.000 0.000 0.291 301 G HA3 0.302 4.262 3.960 -0.000 0.000 0.291 301 G C -1.837 172.243 174.900 -1.367 0.000 1.278 301 G CA -0.906 43.278 45.100 -1.526 0.000 0.860 301 G HN -0.017 nan 8.290 nan 0.000 0.504 302 F N -0.590 119.354 119.950 -0.010 0.000 2.593 302 F HA 0.852 5.379 4.527 -0.000 0.000 0.320 302 F C 0.079 176.203 175.800 0.539 0.000 1.060 302 F CA -0.963 57.199 58.000 0.270 0.000 0.940 302 F CB 2.318 41.520 39.000 0.338 0.000 1.268 302 F HN 0.316 nan 8.300 nan 0.000 0.475 303 L N 1.727 123.327 121.223 0.630 0.000 2.410 303 L HA 0.440 4.780 4.340 -0.000 0.000 0.270 303 L C -0.459 176.463 176.870 0.087 0.000 0.983 303 L CA -0.935 54.112 54.840 0.345 0.000 0.822 303 L CB 2.326 44.543 42.059 0.263 0.000 1.285 303 L HN 0.556 nan 8.230 nan 0.000 0.409 304 K N 1.793 121.959 120.400 -0.391 0.000 2.350 304 K HA 0.334 4.654 4.320 -0.000 0.000 0.279 304 K C -0.594 175.878 176.600 -0.212 0.000 1.027 304 K CA -0.441 55.503 56.287 -0.572 0.000 0.969 304 K CB 1.057 32.848 32.500 -1.182 0.000 0.954 304 K HN 0.328 nan 8.250 nan 0.000 0.474 305 V N 6.604 126.455 119.914 -0.106 0.000 2.686 305 V HA 0.130 4.250 4.120 -0.000 0.000 0.295 305 V C -1.952 174.119 176.094 -0.038 0.000 1.055 305 V CA -1.619 60.674 62.300 -0.013 0.000 1.050 305 V CB 0.798 32.617 31.823 -0.007 0.000 0.984 305 V HN 0.860 nan 8.190 nan 0.000 0.482 306 P HA 0.107 nan 4.420 nan 0.000 0.266 306 P C -2.547 174.753 177.300 -0.001 0.000 1.193 306 P CA -0.708 62.390 63.100 -0.003 0.000 0.770 306 P CB -0.345 31.371 31.700 0.027 0.000 0.836 307 P HA -0.066 nan 4.420 nan 0.000 0.259 307 P C 0.026 177.337 177.300 0.018 0.000 1.163 307 P CA 0.602 63.702 63.100 -0.000 0.000 0.760 307 P CB 0.006 31.706 31.700 0.000 0.000 0.762 308 R N 0.083 120.595 120.500 0.020 0.000 3.502 308 R HA -0.234 4.106 4.340 -0.000 0.000 0.266 308 R C 0.420 176.751 176.300 0.050 0.000 1.077 308 R CA 0.318 56.438 56.100 0.033 0.000 0.718 308 R CB -1.712 28.607 30.300 0.031 0.000 1.120 308 R HN 0.552 nan 8.270 nan 0.000 0.457 309 M N 1.818 121.451 119.600 0.056 0.000 2.228 309 M HA 0.024 4.504 4.480 -0.000 0.000 0.351 309 M C 0.617 176.979 176.300 0.102 0.000 1.233 309 M CA 0.377 55.728 55.300 0.085 0.000 1.129 309 M CB 0.530 33.194 32.600 0.108 0.000 1.604 309 M HN 0.195 nan 8.290 nan 0.000 0.457 310 D N 3.138 123.613 120.400 0.125 0.000 2.432 310 D HA 0.480 5.120 4.640 -0.000 0.000 0.258 310 D C 0.664 177.051 176.300 0.146 0.000 1.146 310 D CA -0.336 53.759 54.000 0.159 0.000 1.015 310 D CB 0.919 41.831 40.800 0.187 0.000 1.107 310 D HN 0.603 nan 8.370 nan 0.000 0.529 311 A N 0.203 123.095 122.820 0.119 0.000 1.930 311 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 311 A C 1.906 179.498 177.584 0.013 0.000 1.175 311 A CA 1.221 53.300 52.037 0.071 0.000 0.627 311 A CB -0.709 18.307 19.000 0.025 0.000 0.815 311 A HN 0.602 nan 8.150 nan 0.000 0.443 312 K N -1.071 119.226 120.400 -0.172 0.000 2.057 312 K HA -0.098 4.221 4.320 -0.000 0.000 0.207 312 K C 2.132 178.755 176.600 0.038 0.000 1.049 312 K CA 1.634 57.867 56.287 -0.089 0.000 0.931 312 K CB -0.261 32.172 32.500 -0.111 0.000 0.714 312 K HN 0.554 nan 8.250 nan 0.000 0.440 313 M N -0.164 119.480 119.600 0.074 0.000 2.132 313 M HA -0.198 4.282 4.480 -0.000 0.000 0.263 313 M C 2.141 178.512 176.300 0.119 0.000 1.065 313 M CA 1.522 56.880 55.300 0.097 0.000 1.122 313 M CB -0.116 32.545 32.600 0.102 0.000 1.365 313 M HN 0.131 nan 8.290 nan 0.000 0.411 314 Y N 0.927 121.263 120.300 0.059 0.000 2.145 314 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 314 Y C 1.763 177.728 175.900 0.108 0.000 1.145 314 Y CA 1.869 60.021 58.100 0.086 0.000 1.148 314 Y CB -0.375 38.146 38.460 0.101 0.000 0.981 314 Y HN 0.169 nan 8.280 nan 0.000 0.507 315 L N -0.302 120.971 121.223 0.083 0.000 2.093 315 L HA 0.090 4.430 4.340 -0.000 0.000 0.208 315 L C 1.061 177.960 176.870 0.048 0.000 1.085 315 L CA 0.811 55.699 54.840 0.080 0.000 0.755 315 L CB -1.026 41.119 42.059 0.143 0.000 0.904 315 L HN 0.467 nan 8.230 nan 0.000 0.435 316 G N -2.318 106.503 108.800 0.034 0.000 2.911 316 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.686 316 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.686 316 G C -0.325 174.620 174.900 0.075 0.000 1.136 316 G CA -0.242 44.888 45.100 0.049 0.000 0.764 316 G HN 0.022 nan 8.290 nan 0.000 0.626 317 Y N 0.596 120.880 120.300 -0.026 0.000 2.207 317 Y HA -0.135 4.415 4.550 -0.000 0.000 0.287 317 Y C 2.657 178.536 175.900 -0.035 0.000 1.156 317 Y CA 2.841 60.919 58.100 -0.037 0.000 1.182 317 Y CB 0.105 38.546 38.460 -0.031 0.000 0.979 317 Y HN 0.788 nan 8.280 nan 0.000 0.521 318 E N -1.610 118.623 120.200 0.055 0.000 2.051 318 E HA -0.275 4.075 4.350 -0.000 0.000 0.192 318 E C 1.851 178.439 176.600 -0.021 0.000 0.991 318 E CA 1.437 57.834 56.400 -0.004 0.000 0.799 318 E CB -0.520 29.196 29.700 0.027 0.000 0.748 318 E HN 0.502 nan 8.360 nan 0.000 0.449 319 Y N 1.414 121.623 120.300 -0.152 0.000 2.220 319 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 319 Y C 2.157 177.905 175.900 -0.253 0.000 1.129 319 Y CA 0.517 58.517 58.100 -0.167 0.000 1.161 319 Y CB -0.467 37.919 38.460 -0.122 0.000 0.997 319 Y HN -0.197 nan 8.280 nan 0.000 0.522 320 V N -0.337 119.384 119.914 -0.322 0.000 2.332 320 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 320 V C 2.286 178.042 176.094 -0.562 0.000 1.055 320 V CA 2.494 64.461 62.300 -0.554 0.000 1.038 320 V CB -1.278 30.293 31.823 -0.421 0.000 0.651 320 V HN 0.417 nan 8.190 nan 0.000 0.450 321 T N 0.294 114.539 114.554 -0.515 0.000 2.746 321 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 321 T C 2.078 176.588 174.700 -0.317 0.000 1.039 321 T CA 1.546 63.368 62.100 -0.462 0.000 1.142 321 T CB -0.430 68.164 68.868 -0.457 0.000 0.866 321 T HN 0.588 nan 8.240 nan 0.000 0.444 322 A N 1.269 123.944 122.820 -0.242 0.000 1.877 322 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 322 A C 2.289 179.726 177.584 -0.244 0.000 1.186 322 A CA 1.270 53.203 52.037 -0.174 0.000 0.620 322 A CB -0.791 18.203 19.000 -0.010 0.000 0.822 322 A HN 0.525 nan 8.150 nan 0.000 0.443 323 I N -0.979 119.373 120.570 -0.363 0.000 2.179 323 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 323 I C 2.801 178.726 176.117 -0.320 0.000 1.088 323 I CA 1.484 62.547 61.300 -0.395 0.000 1.357 323 I CB -0.406 37.178 38.000 -0.694 0.000 1.051 323 I HN 0.297 nan 8.210 nan 0.000 0.409 324 R N 0.942 121.226 120.500 -0.361 0.000 2.080 324 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 324 R C 2.067 178.258 176.300 -0.181 0.000 1.137 324 R CA 2.103 58.068 56.100 -0.226 0.000 0.943 324 R CB -0.647 29.522 30.300 -0.219 0.000 0.846 324 R HN 0.517 nan 8.270 nan 0.000 0.431 325 N N 0.459 119.022 118.700 -0.229 0.000 2.149 325 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 325 N C 1.633 176.926 175.510 -0.361 0.000 1.019 325 N CA 0.562 53.452 53.050 -0.267 0.000 0.857 325 N CB -0.131 38.177 38.487 -0.299 0.000 0.997 325 N HN 0.020 nan 8.380 nan 0.000 0.426 326 L N 1.195 122.223 121.223 -0.325 0.000 2.129 326 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 326 L C 1.313 178.120 176.870 -0.104 0.000 1.087 326 L CA 1.717 56.388 54.840 -0.282 0.000 0.757 326 L CB -0.136 41.838 42.059 -0.140 0.000 0.896 326 L HN 0.037 nan 8.230 nan 0.000 0.434 327 R N -1.253 119.209 120.500 -0.063 0.000 2.427 327 R HA 0.222 4.562 4.340 -0.000 0.000 0.262 327 R C 0.851 177.161 176.300 0.017 0.000 0.943 327 R CA 0.152 56.264 56.100 0.020 0.000 1.081 327 R CB 0.167 30.492 30.300 0.043 0.000 1.166 327 R HN 0.451 nan 8.270 nan 0.000 0.534 328 E N -1.417 118.767 120.200 -0.027 0.000 3.542 328 E HA 0.262 4.612 4.350 -0.000 0.000 0.228 328 E C 0.164 176.770 176.600 0.010 0.000 1.260 328 E CA -0.059 56.340 56.400 -0.002 0.000 1.344 328 E CB -0.329 29.355 29.700 -0.026 0.000 2.701 328 E HN 0.111 nan 8.360 nan 0.000 0.629 329 G N 1.690 110.442 108.800 -0.080 0.000 3.738 329 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.356 329 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.356 329 G C -0.142 174.817 174.900 0.099 0.000 1.105 329 G CA 0.862 45.916 45.100 -0.076 0.000 1.269 329 G HN 0.187 nan 8.290 nan 0.000 0.508 330 T N 0.600 115.203 114.554 0.083 0.000 2.883 330 T HA 0.714 5.064 4.350 -0.000 0.000 0.284 330 T C 0.006 174.776 174.700 0.117 0.000 1.041 330 T CA -0.148 62.015 62.100 0.104 0.000 1.007 330 T CB 1.906 70.803 68.868 0.048 0.000 1.220 330 T HN 0.961 nan 8.240 nan 0.000 0.552 331 c N 0.000 118.647 118.600 0.078 0.000 2.653 331 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 331 c CA 0.000 56.364 56.329 0.058 0.000 1.963 331 c CB 0.000 42.537 42.510 0.045 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568