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 2gfe_1_C DATA FIRST_RESID 2 DATA SEQUENCE ANKTVVVTTI LESPYVMMKK NHEMLEGNER YEGYCVDLAA EIAKHCGFKY DATA SEQUENCE KLTIVGDGKY GARDEDTKIW NGMVGELVYG KADIAIAPLT ITLVREEVID DATA SEQUENCE FSKPFMSLGI SIMIKKGTPI ESAEDLSKQT EIAYGTLDDG STKEFFRRSK DATA SEQUENCE IAVFDKMWTY MRSAEPSVFV RTTAEGVARV RKSKGKYAYL LESTMNEYIE DATA SEQUENCE QRKPcDTMKV GGNLDSKGYG IATPKGSSLG NAVNLAVLKL NEQGLLDKLK DATA SEQUENCE NKWWYDKGEc 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.011 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 N N 3.075 121.786 118.700 0.019 0.000 2.412 3 N HA 0.175 4.916 4.740 0.001 0.000 0.258 3 N C -0.032 175.493 175.510 0.024 0.000 1.236 3 N CA 0.568 53.635 53.050 0.028 0.000 0.882 3 N CB 0.957 39.473 38.487 0.047 0.000 1.066 3 N HN 0.770 nan 8.380 nan 0.000 0.465 4 K N 0.373 120.784 120.400 0.017 0.000 2.395 4 K HA 0.372 4.692 4.320 0.001 0.000 0.247 4 K C -0.692 175.918 176.600 0.018 0.000 0.973 4 K CA -0.561 55.733 56.287 0.011 0.000 0.828 4 K CB 0.518 33.014 32.500 -0.005 0.000 1.272 4 K HN 0.189 nan 8.250 nan 0.000 0.439 5 T N 1.462 116.030 114.554 0.023 0.000 2.867 5 T HA 0.116 4.466 4.350 0.001 0.000 0.297 5 T C 0.103 174.809 174.700 0.010 0.000 0.989 5 T CA -0.325 61.800 62.100 0.042 0.000 1.159 5 T CB 0.252 69.138 68.868 0.031 0.000 0.928 5 T HN 0.318 nan 8.240 nan 0.000 0.538 6 V N 5.086 125.003 119.914 0.005 0.000 2.508 6 V HA 0.119 4.239 4.120 0.001 0.000 0.281 6 V C 0.491 176.580 176.094 -0.009 0.000 1.041 6 V CA -0.533 61.702 62.300 -0.107 0.000 1.016 6 V CB 1.153 32.723 31.823 -0.421 0.000 0.984 6 V HN 0.654 nan 8.190 nan 0.000 0.478 7 V N 6.609 126.499 119.914 -0.040 0.000 2.408 7 V HA 0.214 4.335 4.120 0.001 0.000 0.267 7 V C 0.141 176.223 176.094 -0.020 0.000 1.047 7 V CA -0.264 62.032 62.300 -0.007 0.000 0.937 7 V CB 1.333 33.144 31.823 -0.020 0.000 0.999 7 V HN 0.614 nan 8.190 nan 0.000 0.472 8 V N 4.505 124.435 119.914 0.027 0.000 2.370 8 V HA 0.349 4.469 4.120 0.001 0.000 0.279 8 V C 0.480 176.558 176.094 -0.027 0.000 1.029 8 V CA -0.193 62.107 62.300 0.001 0.000 0.870 8 V CB 1.729 33.586 31.823 0.056 0.000 0.984 8 V HN 0.900 nan 8.190 nan 0.000 0.451 9 T N 3.821 118.340 114.554 -0.058 0.000 2.837 9 T HA 0.616 4.966 4.350 0.001 0.000 0.285 9 T C -0.238 174.401 174.700 -0.101 0.000 0.984 9 T CA 0.054 62.108 62.100 -0.076 0.000 1.049 9 T CB 1.305 70.129 68.868 -0.073 0.000 0.947 9 T HN 0.927 nan 8.240 nan 0.000 0.472 10 T N 3.488 117.960 114.554 -0.137 0.000 2.671 10 T HA 0.687 5.038 4.350 0.001 0.000 0.300 10 T C -1.739 172.832 174.700 -0.215 0.000 1.238 10 T CA -0.673 61.325 62.100 -0.169 0.000 1.020 10 T CB 1.170 69.936 68.868 -0.170 0.000 1.503 10 T HN 0.687 nan 8.240 nan 0.000 0.497 11 I N 1.398 121.823 120.570 -0.242 0.000 2.686 11 I HA 0.529 4.699 4.170 0.001 0.000 0.295 11 I C -1.177 174.822 176.117 -0.196 0.000 1.114 11 I CA -1.292 59.851 61.300 -0.263 0.000 1.038 11 I CB 1.742 39.478 38.000 -0.441 0.000 1.238 11 I HN 0.582 nan 8.210 nan 0.000 0.420 12 L N 6.069 127.200 121.223 -0.153 0.000 2.433 12 L HA 0.279 4.620 4.340 0.001 0.000 0.284 12 L C -0.639 176.206 176.870 -0.041 0.000 1.120 12 L CA 0.398 55.182 54.840 -0.094 0.000 0.879 12 L CB -0.082 41.940 42.059 -0.062 0.000 1.232 12 L HN 0.485 nan 8.230 nan 0.000 0.454 13 E N 2.177 122.372 120.200 -0.008 0.000 2.294 13 E HA 0.265 4.616 4.350 0.001 0.000 0.272 13 E C -1.133 175.501 176.600 0.056 0.000 0.896 13 E CA -0.350 56.098 56.400 0.079 0.000 0.802 13 E CB 1.479 31.268 29.700 0.148 0.000 1.267 13 E HN 0.353 nan 8.360 nan 0.000 0.406 14 S N 5.721 121.389 115.700 -0.053 0.000 2.564 14 S HA 0.276 4.746 4.470 0.001 0.000 0.278 14 S C -1.891 172.225 174.600 -0.807 0.000 1.333 14 S CA -0.802 57.191 58.200 -0.345 0.000 1.048 14 S CB 0.956 64.056 63.200 -0.167 0.000 0.900 14 S HN 0.505 nan 8.310 nan 0.000 0.505 15 P HA 0.204 nan 4.420 nan 0.000 0.262 15 P C -0.136 176.615 177.300 -0.914 0.000 1.651 15 P CA -0.097 62.297 63.100 -1.176 0.000 1.119 15 P CB -0.026 30.810 31.700 -1.440 0.000 1.552 16 Y N 0.124 120.164 120.300 -0.434 0.000 2.153 16 Y HA 0.002 4.552 4.550 0.001 0.000 0.289 16 Y C 1.445 177.171 175.900 -0.289 0.000 1.127 16 Y CA 1.093 59.050 58.100 -0.239 0.000 1.131 16 Y CB -0.281 38.117 38.460 -0.104 0.000 0.995 16 Y HN -0.240 nan 8.280 nan 0.000 0.505 17 V N 1.323 121.178 119.914 -0.097 0.000 2.612 17 V HA 0.366 4.487 4.120 0.001 0.000 0.301 17 V C -0.673 175.355 176.094 -0.110 0.000 1.059 17 V CA -0.878 61.338 62.300 -0.140 0.000 0.886 17 V CB 1.652 33.379 31.823 -0.159 0.000 1.007 17 V HN 0.102 nan 8.190 nan 0.000 0.426 18 M N 4.331 123.889 119.600 -0.071 0.000 2.550 18 M HA 0.616 5.096 4.480 0.001 0.000 0.292 18 M C -0.772 175.584 176.300 0.093 0.000 1.221 18 M CA -0.575 54.721 55.300 -0.008 0.000 0.873 18 M CB 2.751 35.328 32.600 -0.038 0.000 1.727 18 M HN 0.402 nan 8.290 nan 0.000 0.459 19 M N 1.940 121.569 119.600 0.047 0.000 2.200 19 M HA 0.276 4.756 4.480 0.001 0.000 0.355 19 M C -0.130 176.185 176.300 0.026 0.000 1.283 19 M CA -0.025 55.250 55.300 -0.041 0.000 1.124 19 M CB 0.672 33.030 32.600 -0.404 0.000 1.625 19 M HN 0.514 nan 8.290 nan 0.000 0.463 20 K N 2.018 122.465 120.400 0.078 0.000 2.380 20 K HA -0.012 4.308 4.320 0.001 0.000 0.267 20 K C 0.752 177.485 176.600 0.223 0.000 0.990 20 K CA -0.184 56.184 56.287 0.134 0.000 0.946 20 K CB 0.627 33.188 32.500 0.102 0.000 0.937 20 K HN 0.385 nan 8.250 nan 0.000 0.491 21 K N 1.361 121.857 120.400 0.160 0.000 2.113 21 K HA -0.171 4.149 4.320 0.001 0.000 0.208 21 K C 1.153 177.807 176.600 0.090 0.000 1.047 21 K CA 1.617 57.990 56.287 0.144 0.000 0.928 21 K CB -0.215 32.336 32.500 0.085 0.000 0.716 21 K HN 0.593 nan 8.250 nan 0.000 0.446 22 N N 0.735 119.459 118.700 0.039 0.000 2.320 22 N HA -0.050 4.690 4.740 0.001 0.000 0.237 22 N C 0.832 176.275 175.510 -0.113 0.000 1.129 22 N CA -0.001 53.011 53.050 -0.064 0.000 0.854 22 N CB -0.557 37.911 38.487 -0.031 0.000 1.083 22 N HN 0.422 nan 8.380 nan 0.000 0.504 23 H N -0.416 118.628 119.070 -0.043 0.000 2.457 23 H HA -0.076 4.481 4.556 0.000 0.000 0.297 23 H C 0.734 176.013 175.328 -0.082 0.000 1.092 23 H CA 1.178 57.173 56.048 -0.088 0.000 1.309 23 H CB -0.080 29.613 29.762 -0.115 0.000 1.382 23 H HN 0.198 nan 8.280 nan 0.000 0.535 24 E N 1.501 121.367 120.200 -0.556 0.000 2.268 24 E HA -0.102 4.249 4.350 0.001 0.000 0.195 24 E C 2.273 178.788 176.600 -0.142 0.000 0.995 24 E CA 1.198 57.426 56.400 -0.287 0.000 0.836 24 E CB -0.239 29.268 29.700 -0.322 0.000 0.763 24 E HN 0.826 nan 8.360 nan 0.000 0.491 25 M N -1.316 118.207 119.600 -0.129 0.000 2.383 25 M HA 0.280 4.761 4.480 0.001 0.000 0.247 25 M C -0.462 175.803 176.300 -0.058 0.000 1.117 25 M CA 0.111 55.364 55.300 -0.077 0.000 0.995 25 M CB 0.473 33.032 32.600 -0.067 0.000 1.480 25 M HN -0.211 nan 8.290 nan 0.000 0.485 26 L N 0.291 121.477 121.223 -0.061 0.000 2.303 26 L HA 0.690 5.030 4.340 0.001 0.000 0.266 26 L C -0.464 176.371 176.870 -0.058 0.000 1.011 26 L CA -0.737 54.071 54.840 -0.053 0.000 0.818 26 L CB 1.991 44.018 42.059 -0.054 0.000 1.326 26 L HN 0.186 nan 8.230 nan 0.000 0.435 27 E N -0.663 119.503 120.200 -0.056 0.000 2.369 27 E HA 0.548 4.899 4.350 0.001 0.000 0.270 27 E C 0.036 176.603 176.600 -0.055 0.000 0.909 27 E CA 0.057 56.426 56.400 -0.052 0.000 0.775 27 E CB 2.121 31.802 29.700 -0.033 0.000 1.270 27 E HN 0.727 nan 8.360 nan 0.000 0.445 28 G N 2.653 111.430 108.800 -0.037 0.000 2.582 28 G HA2 -0.386 3.575 3.960 0.001 0.000 0.288 28 G HA3 -0.386 3.575 3.960 0.001 0.000 0.288 28 G C 0.590 175.495 174.900 0.008 0.000 1.247 28 G CA 0.518 45.612 45.100 -0.010 0.000 0.972 28 G HN 0.684 nan 8.290 nan 0.000 0.557 29 N N 1.355 120.074 118.700 0.031 0.000 2.364 29 N HA -0.041 4.700 4.740 0.001 0.000 0.183 29 N C 1.900 177.455 175.510 0.075 0.000 1.022 29 N CA 1.422 54.541 53.050 0.116 0.000 0.883 29 N CB -0.227 38.273 38.487 0.022 0.000 0.965 29 N HN 0.581 nan 8.380 nan 0.000 0.438 30 E N 0.803 120.997 120.200 -0.011 0.000 2.333 30 E HA -0.080 4.271 4.350 0.001 0.000 0.198 30 E C 1.626 178.177 176.600 -0.082 0.000 1.007 30 E CA 0.341 56.729 56.400 -0.020 0.000 0.845 30 E CB -0.081 29.604 29.700 -0.025 0.000 0.766 30 E HN 0.448 nan 8.360 nan 0.000 0.507 31 R N -0.391 119.962 120.500 -0.245 0.000 2.189 31 R HA -0.055 4.285 4.340 0.001 0.000 0.223 31 R C 0.259 176.265 176.300 -0.491 0.000 1.092 31 R CA 0.685 56.527 56.100 -0.430 0.000 0.989 31 R CB 0.031 29.887 30.300 -0.741 0.000 0.876 31 R HN 0.118 nan 8.270 nan 0.000 0.457 32 Y N 0.345 120.664 120.300 0.031 0.000 2.528 32 Y HA 0.324 4.874 4.550 0.001 0.000 0.335 32 Y C 0.163 176.070 175.900 0.012 0.000 1.093 32 Y CA -1.495 56.608 58.100 0.004 0.000 1.134 32 Y CB 1.215 39.666 38.460 -0.015 0.000 1.253 32 Y HN -0.011 nan 8.280 nan 0.000 0.478 33 E N 0.017 120.301 120.200 0.141 0.000 2.413 33 E HA 0.807 5.157 4.350 0.001 0.000 0.277 33 E C -0.784 175.632 176.600 -0.307 0.000 0.958 33 E CA -1.149 55.276 56.400 0.041 0.000 0.779 33 E CB 2.564 32.382 29.700 0.197 0.000 1.278 33 E HN 0.930 nan 8.360 nan 0.000 0.456 34 G N 0.217 108.532 108.800 -0.810 0.000 2.359 34 G HA2 -0.113 3.848 3.960 0.001 0.000 0.314 34 G HA3 -0.113 3.848 3.960 0.001 0.000 0.314 34 G C -0.625 173.492 174.900 -1.304 0.000 1.364 34 G CA -0.316 43.826 45.100 -1.598 0.000 0.978 34 G HN 0.618 nan 8.290 nan 0.000 0.615 35 Y N -0.062 119.408 120.300 -1.382 0.000 2.128 35 Y HA -0.143 4.407 4.550 0.000 0.000 0.284 35 Y C 2.955 178.760 175.900 -0.158 0.000 1.154 35 Y CA 3.121 60.920 58.100 -0.501 0.000 1.149 35 Y CB -0.378 38.036 38.460 -0.077 0.000 0.976 35 Y HN 0.546 nan 8.280 nan 0.000 0.505 36 C N -1.009 118.358 119.300 0.112 0.000 2.448 36 C HA -0.043 4.418 4.460 0.001 0.000 0.280 36 C C 2.726 177.660 174.990 -0.094 0.000 1.398 36 C CA 0.727 59.768 59.018 0.038 0.000 1.774 36 C CB -1.136 26.667 27.740 0.105 0.000 1.888 36 C HN 0.499 nan 8.230 nan 0.000 0.519 37 V N 1.048 120.895 119.914 -0.111 0.000 2.379 37 V HA -0.155 3.966 4.120 0.001 0.000 0.245 37 V C 2.104 178.187 176.094 -0.018 0.000 1.044 37 V CA 2.063 64.343 62.300 -0.035 0.000 1.036 37 V CB -0.600 31.219 31.823 -0.006 0.000 0.664 37 V HN 0.423 nan 8.190 nan 0.000 0.453 38 D N 0.016 120.389 120.400 -0.044 0.000 2.117 38 D HA -0.132 4.509 4.640 0.001 0.000 0.197 38 D C 1.948 178.184 176.300 -0.108 0.000 0.987 38 D CA 1.029 55.025 54.000 -0.006 0.000 0.829 38 D CB -0.270 40.582 40.800 0.087 0.000 0.961 38 D HN 0.315 nan 8.370 nan 0.000 0.460 39 L N 0.983 122.068 121.223 -0.231 0.000 2.046 39 L HA -0.064 4.276 4.340 0.001 0.000 0.208 39 L C 2.105 178.843 176.870 -0.220 0.000 1.077 39 L CA 1.725 56.400 54.840 -0.275 0.000 0.747 39 L CB -0.860 40.959 42.059 -0.401 0.000 0.896 39 L HN -0.026 nan 8.230 nan 0.000 0.432 40 A N -0.435 122.255 122.820 -0.216 0.000 1.908 40 A HA -0.156 4.164 4.320 0.001 0.000 0.218 40 A C 2.462 179.803 177.584 -0.405 0.000 1.181 40 A CA 2.011 53.856 52.037 -0.320 0.000 0.627 40 A CB -1.214 17.607 19.000 -0.299 0.000 0.818 40 A HN 0.587 nan 8.150 nan 0.000 0.445 41 A N -0.617 122.104 122.820 -0.164 0.000 1.902 41 A HA -0.145 4.175 4.320 0.001 0.000 0.217 41 A C 1.983 179.508 177.584 -0.099 0.000 1.181 41 A CA 1.677 53.695 52.037 -0.032 0.000 0.623 41 A CB -0.405 18.645 19.000 0.084 0.000 0.818 41 A HN 0.481 nan 8.150 nan 0.000 0.443 42 E N 0.005 120.154 120.200 -0.086 0.000 2.047 42 E HA -0.142 4.208 4.350 0.001 0.000 0.191 42 E C 2.020 178.616 176.600 -0.007 0.000 0.987 42 E CA 1.202 57.592 56.400 -0.017 0.000 0.799 42 E CB -0.416 29.289 29.700 0.008 0.000 0.752 42 E HN 0.737 nan 8.360 nan 0.000 0.449 43 I N 1.264 121.763 120.570 -0.119 0.000 2.179 43 I HA -0.263 3.907 4.170 0.001 0.000 0.242 43 I C 2.566 178.461 176.117 -0.370 0.000 1.088 43 I CA 1.228 62.443 61.300 -0.141 0.000 1.357 43 I CB -0.425 37.502 38.000 -0.122 0.000 1.051 43 I HN -0.012 nan 8.210 nan 0.000 0.409 44 A N 0.733 123.162 122.820 -0.652 0.000 1.933 44 A HA -0.267 4.053 4.320 0.001 0.000 0.218 44 A C 2.415 179.598 177.584 -0.669 0.000 1.175 44 A CA 2.012 53.309 52.037 -1.233 0.000 0.628 44 A CB -0.562 17.964 19.000 -0.789 0.000 0.814 44 A HN 0.402 nan 8.150 nan 0.000 0.444 45 K N -1.227 118.964 120.400 -0.347 0.000 2.026 45 K HA -0.206 4.114 4.320 0.001 0.000 0.208 45 K C 1.969 178.399 176.600 -0.284 0.000 1.048 45 K CA 1.554 57.679 56.287 -0.270 0.000 0.929 45 K CB -0.359 31.988 32.500 -0.255 0.000 0.713 45 K HN 0.642 nan 8.250 nan 0.000 0.439 46 H N -0.551 118.417 119.070 -0.169 0.000 2.423 46 H HA -0.057 4.500 4.556 0.001 0.000 0.297 46 H C 2.054 177.324 175.328 -0.096 0.000 1.075 46 H CA 1.408 57.392 56.048 -0.107 0.000 1.342 46 H CB 0.047 29.761 29.762 -0.081 0.000 1.395 46 H HN 0.340 nan 8.280 nan 0.000 0.530 47 C N -0.229 119.039 119.300 -0.052 0.000 2.673 47 C HA 0.251 4.712 4.460 0.001 0.000 0.264 47 C C 1.546 176.540 174.990 0.007 0.000 1.304 47 C CA 0.542 59.568 59.018 0.014 0.000 1.727 47 C CB -0.522 27.298 27.740 0.134 0.000 1.932 47 C HN 0.783 nan 8.230 nan 0.000 0.563 48 G N 1.848 110.569 108.800 -0.131 0.000 2.324 48 G HA2 -0.216 3.745 3.960 0.001 0.000 0.292 48 G HA3 -0.216 3.745 3.960 0.001 0.000 0.292 48 G C -0.384 174.551 174.900 0.059 0.000 1.079 48 G CA 0.511 45.577 45.100 -0.056 0.000 1.026 48 G HN 0.755 nan 8.290 nan 0.000 0.506 49 F N -1.913 118.068 119.950 0.052 0.000 2.613 49 F HA 0.883 5.410 4.527 0.000 0.000 0.314 49 F C -0.219 175.664 175.800 0.139 0.000 1.075 49 F CA -2.560 55.483 58.000 0.071 0.000 0.945 49 F CB 1.201 40.235 39.000 0.057 0.000 1.310 49 F HN 0.039 nan 8.300 nan 0.000 0.467 50 K N 1.372 122.051 120.400 0.465 0.000 2.098 50 K HA 0.548 4.868 4.320 0.001 0.000 0.258 50 K C -1.586 175.311 176.600 0.495 0.000 0.973 50 K CA -0.747 55.747 56.287 0.345 0.000 0.898 50 K CB 1.707 34.289 32.500 0.137 0.000 1.057 50 K HN 0.806 nan 8.250 nan 0.000 0.447 51 Y N -1.429 119.000 120.300 0.216 0.000 2.655 51 Y HA 0.529 5.079 4.550 0.000 0.000 0.336 51 Y C -1.323 174.634 175.900 0.095 0.000 1.154 51 Y CA -1.448 56.754 58.100 0.170 0.000 1.055 51 Y CB 1.353 39.980 38.460 0.278 0.000 1.295 51 Y HN 0.365 nan 8.280 nan 0.000 0.465 52 K N 2.735 123.220 120.400 0.143 0.000 2.545 52 K HA 0.517 4.837 4.320 0.001 0.000 0.252 52 K C -1.852 174.835 176.600 0.145 0.000 0.948 52 K CA -0.546 55.775 56.287 0.057 0.000 0.827 52 K CB 1.153 33.672 32.500 0.033 0.000 1.128 52 K HN 0.905 nan 8.250 nan 0.000 0.429 53 L N 3.878 125.197 121.223 0.159 0.000 2.367 53 L HA 0.267 4.608 4.340 0.001 0.000 0.275 53 L C 0.325 177.217 176.870 0.038 0.000 1.129 53 L CA -0.135 54.772 54.840 0.113 0.000 0.839 53 L CB 1.082 43.205 42.059 0.107 0.000 1.133 53 L HN 0.754 nan 8.230 nan 0.000 0.453 54 T N 0.860 115.395 114.554 -0.032 0.000 2.886 54 T HA 0.549 4.900 4.350 0.001 0.000 0.292 54 T C -0.404 174.228 174.700 -0.114 0.000 1.012 54 T CA -0.869 61.207 62.100 -0.041 0.000 0.982 54 T CB 1.692 70.553 68.868 -0.012 0.000 1.018 54 T HN 0.151 nan 8.240 nan 0.000 0.451 55 I N 3.435 123.934 120.570 -0.118 0.000 2.416 55 I HA 0.197 4.367 4.170 0.001 0.000 0.288 55 I C 1.147 177.210 176.117 -0.090 0.000 1.051 55 I CA -0.976 60.239 61.300 -0.143 0.000 1.375 55 I CB 1.056 38.982 38.000 -0.123 0.000 1.407 55 I HN 0.684 nan 8.210 nan 0.000 0.516 56 V N 7.870 127.720 119.914 -0.107 0.000 2.625 56 V HA -0.024 4.096 4.120 0.001 0.000 0.305 56 V C 1.681 177.744 176.094 -0.051 0.000 1.055 56 V CA 1.022 63.275 62.300 -0.079 0.000 1.209 56 V CB 0.896 32.655 31.823 -0.106 0.000 0.877 56 V HN 1.047 nan 8.190 nan 0.000 0.489 57 G N 5.113 113.898 108.800 -0.026 0.000 2.513 57 G HA2 -0.275 3.685 3.960 0.001 0.000 0.219 57 G HA3 -0.275 3.685 3.960 0.001 0.000 0.219 57 G C 0.868 175.763 174.900 -0.009 0.000 1.160 57 G CA 1.014 46.107 45.100 -0.011 0.000 0.767 57 G HN 1.043 nan 8.290 nan 0.000 0.571 58 D N -0.798 119.599 120.400 -0.005 0.000 2.340 58 D HA 0.242 4.882 4.640 0.001 0.000 0.217 58 D C 1.646 177.943 176.300 -0.005 0.000 1.081 58 D CA 0.417 54.419 54.000 0.003 0.000 0.842 58 D CB -0.638 40.174 40.800 0.020 0.000 0.934 58 D HN 0.522 nan 8.370 nan 0.000 0.511 59 G N 0.394 109.174 108.800 -0.033 0.000 2.203 59 G HA2 -0.341 3.619 3.960 0.001 0.000 0.263 59 G HA3 -0.341 3.619 3.960 0.001 0.000 0.263 59 G C 0.063 174.925 174.900 -0.063 0.000 1.012 59 G CA 0.614 45.680 45.100 -0.056 0.000 0.749 59 G HN 0.501 nan 8.290 nan 0.000 0.512 60 K N -1.796 118.573 120.400 -0.051 0.000 2.238 60 K HA 0.614 4.934 4.320 0.001 0.000 0.239 60 K C 0.614 177.173 176.600 -0.068 0.000 0.987 60 K CA -1.082 55.207 56.287 0.003 0.000 0.857 60 K CB 1.156 33.705 32.500 0.081 0.000 1.154 60 K HN -0.003 nan 8.250 nan 0.000 0.439 61 Y N 0.429 120.761 120.300 0.054 0.000 2.176 61 Y HA 0.096 4.647 4.550 0.000 0.000 0.291 61 Y C 1.102 177.059 175.900 0.095 0.000 1.122 61 Y CA 1.105 59.237 58.100 0.052 0.000 1.128 61 Y CB 0.512 39.002 38.460 0.050 0.000 1.005 61 Y HN 0.788 nan 8.280 nan 0.000 0.509 62 G N -0.704 108.277 108.800 0.302 0.000 2.177 62 G HA2 0.483 4.444 3.960 0.001 0.000 0.202 62 G HA3 0.483 4.444 3.960 0.001 0.000 0.202 62 G C -1.716 173.417 174.900 0.388 0.000 1.581 62 G CA -0.474 44.819 45.100 0.321 0.000 0.983 62 G HN 0.440 nan 8.290 nan 0.000 0.689 63 A N 2.344 125.359 122.820 0.325 0.000 2.587 63 A HA 0.948 5.268 4.320 0.001 0.000 0.293 63 A C -0.309 177.143 177.584 -0.221 0.000 1.087 63 A CA -0.810 51.293 52.037 0.110 0.000 0.692 63 A CB 1.848 20.869 19.000 0.034 0.000 1.291 63 A HN 1.050 nan 8.150 nan 0.000 0.407 64 R N 1.161 121.213 120.500 -0.747 0.000 2.346 64 R HA 0.262 4.603 4.340 0.001 0.000 0.311 64 R C -1.019 175.011 176.300 -0.451 0.000 0.983 64 R CA -0.519 54.993 56.100 -0.981 0.000 0.880 64 R CB 0.833 30.154 30.300 -1.632 0.000 1.100 64 R HN 0.836 nan 8.270 nan 0.000 0.453 65 D N 3.523 123.744 120.400 -0.299 0.000 2.401 65 D HA -0.045 4.595 4.640 0.001 0.000 0.254 65 D C 0.335 176.538 176.300 -0.163 0.000 1.192 65 D CA 0.442 54.343 54.000 -0.166 0.000 0.885 65 D CB 1.003 41.742 40.800 -0.101 0.000 1.147 65 D HN 0.621 nan 8.370 nan 0.000 0.478 66 E N 2.592 122.717 120.200 -0.125 0.000 2.204 66 E HA -0.168 4.182 4.350 0.001 0.000 0.195 66 E C 0.740 177.299 176.600 -0.068 0.000 0.990 66 E CA 0.866 57.207 56.400 -0.097 0.000 0.821 66 E CB 0.354 30.015 29.700 -0.066 0.000 0.750 66 E HN 0.547 nan 8.360 nan 0.000 0.477 67 D N -0.013 120.353 120.400 -0.057 0.000 2.201 67 D HA -0.066 4.574 4.640 0.001 0.000 0.209 67 D C 2.164 178.443 176.300 -0.036 0.000 0.961 67 D CA 1.725 55.702 54.000 -0.039 0.000 0.861 67 D CB -0.003 40.779 40.800 -0.030 0.000 0.997 67 D HN 0.247 nan 8.370 nan 0.000 0.486 68 T N -1.822 112.706 114.554 -0.043 0.000 3.037 68 T HA 0.055 4.405 4.350 0.001 0.000 0.251 68 T C 0.915 175.598 174.700 -0.029 0.000 1.079 68 T CA -0.003 62.078 62.100 -0.031 0.000 1.067 68 T CB 0.419 69.268 68.868 -0.031 0.000 0.948 68 T HN -0.184 nan 8.240 nan 0.000 0.496 69 K N 0.485 120.845 120.400 -0.067 0.000 3.341 69 K HA -0.110 4.210 4.320 0.001 0.000 0.305 69 K C -0.185 176.376 176.600 -0.064 0.000 1.270 69 K CA 0.371 56.603 56.287 -0.091 0.000 0.897 69 K CB -2.596 29.891 32.500 -0.022 0.000 1.264 69 K HN 0.584 nan 8.250 nan 0.000 0.468 70 I N 0.551 121.100 120.570 -0.036 0.000 2.365 70 I HA 0.156 4.326 4.170 0.001 0.000 0.291 70 I C 0.651 176.812 176.117 0.075 0.000 1.004 70 I CA -0.615 60.748 61.300 0.106 0.000 1.311 70 I CB 0.464 38.487 38.000 0.038 0.000 1.401 70 I HN -0.039 nan 8.210 nan 0.000 0.491 71 W N 5.991 127.460 121.300 0.281 0.000 2.315 71 W HA 0.223 4.883 4.660 0.000 0.000 0.316 71 W C 0.398 177.041 176.519 0.208 0.000 1.211 71 W CA -0.120 57.337 57.345 0.187 0.000 1.201 71 W CB 0.651 30.164 29.460 0.088 0.000 1.184 71 W HN 0.515 nan 8.180 nan 0.000 0.544 72 N N 1.284 120.196 118.700 0.352 0.000 2.813 72 N HA 0.793 5.533 4.740 0.001 0.000 0.320 72 N C 0.562 176.205 175.510 0.223 0.000 1.315 72 N CA -0.008 53.182 53.050 0.233 0.000 0.871 72 N CB -0.068 38.499 38.487 0.133 0.000 1.241 72 N HN 0.692 nan 8.380 nan 0.000 0.602 73 G N -0.719 108.162 108.800 0.136 0.000 2.601 73 G HA2 -0.317 3.643 3.960 0.001 0.000 0.261 73 G HA3 -0.317 3.643 3.960 0.001 0.000 0.261 73 G C 0.623 175.558 174.900 0.058 0.000 1.289 73 G CA 0.536 45.688 45.100 0.087 0.000 0.920 73 G HN 0.670 nan 8.290 nan 0.000 0.571 74 M N -0.577 119.027 119.600 0.007 0.000 2.159 74 M HA -0.091 4.389 4.480 0.001 0.000 0.263 74 M C 2.787 179.066 176.300 -0.034 0.000 1.063 74 M CA 1.922 57.204 55.300 -0.031 0.000 1.110 74 M CB -0.513 32.046 32.600 -0.067 0.000 1.374 74 M HN 0.378 nan 8.290 nan 0.000 0.411 75 V N 0.291 120.202 119.914 -0.005 0.000 2.287 75 V HA -0.214 3.906 4.120 0.001 0.000 0.248 75 V C 2.585 178.600 176.094 -0.131 0.000 1.053 75 V CA 2.240 64.467 62.300 -0.121 0.000 1.027 75 V CB -1.672 30.084 31.823 -0.111 0.000 0.646 75 V HN 0.628 nan 8.190 nan 0.000 0.447 76 G N -0.558 108.287 108.800 0.076 0.000 2.422 76 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 76 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 76 G C 1.440 176.414 174.900 0.123 0.000 1.146 76 G CA 0.787 45.997 45.100 0.182 0.000 0.769 76 G HN 0.583 nan 8.290 nan 0.000 0.547 77 E N 0.054 120.295 120.200 0.067 0.000 2.153 77 E HA -0.047 4.304 4.350 0.001 0.000 0.194 77 E C 2.528 179.107 176.600 -0.036 0.000 0.988 77 E CA 0.477 56.901 56.400 0.040 0.000 0.811 77 E CB -0.131 29.572 29.700 0.005 0.000 0.746 77 E HN 0.432 nan 8.360 nan 0.000 0.466 78 L N 0.304 121.456 121.223 -0.118 0.000 2.068 78 L HA -0.117 4.223 4.340 0.001 0.000 0.204 78 L C 2.522 179.250 176.870 -0.238 0.000 1.076 78 L CA 0.508 55.241 54.840 -0.178 0.000 0.753 78 L CB -0.419 41.499 42.059 -0.235 0.000 0.910 78 L HN -0.006 nan 8.230 nan 0.000 0.439 79 V N -0.764 118.928 119.914 -0.369 0.000 2.332 79 V HA -0.308 3.812 4.120 0.001 0.000 0.248 79 V C 1.816 177.574 176.094 -0.560 0.000 1.055 79 V CA 1.868 63.829 62.300 -0.564 0.000 1.038 79 V CB -0.667 30.637 31.823 -0.864 0.000 0.651 79 V HN 0.377 nan 8.190 nan 0.000 0.450 80 Y N 0.127 120.407 120.300 -0.034 0.000 2.461 80 Y HA 0.470 5.020 4.550 0.001 0.000 0.277 80 Y C 1.795 177.680 175.900 -0.026 0.000 1.182 80 Y CA 0.043 58.134 58.100 -0.014 0.000 1.276 80 Y CB -0.261 38.205 38.460 0.010 0.000 1.087 80 Y HN 0.306 nan 8.280 nan 0.000 0.519 81 G N 0.441 109.252 108.800 0.017 0.000 2.147 81 G HA2 -0.332 3.629 3.960 0.001 0.000 0.244 81 G HA3 -0.332 3.629 3.960 0.001 0.000 0.244 81 G C 1.176 176.083 174.900 0.011 0.000 1.005 81 G CA 0.488 45.588 45.100 -0.001 0.000 0.713 81 G HN 0.448 nan 8.290 nan 0.000 0.515 82 K N -0.401 120.015 120.400 0.027 0.000 2.361 82 K HA 0.478 4.798 4.320 0.001 0.000 0.196 82 K C 1.138 177.732 176.600 -0.009 0.000 1.039 82 K CA 1.043 57.342 56.287 0.019 0.000 1.001 82 K CB 0.435 32.959 32.500 0.042 0.000 0.795 82 K HN 0.774 nan 8.250 nan 0.000 0.495 83 A N 0.564 123.365 122.820 -0.032 0.000 2.556 83 A HA 0.317 4.637 4.320 0.001 0.000 0.294 83 A C -0.741 176.796 177.584 -0.079 0.000 1.091 83 A CA -0.751 51.255 52.037 -0.052 0.000 0.704 83 A CB 1.305 20.271 19.000 -0.056 0.000 1.300 83 A HN -0.053 nan 8.150 nan 0.000 0.406 84 D N -0.068 120.275 120.400 -0.094 0.000 2.355 84 D HA 0.221 4.861 4.640 0.001 0.000 0.206 84 D C 0.056 176.267 176.300 -0.149 0.000 1.010 84 D CA 1.126 55.050 54.000 -0.127 0.000 0.875 84 D CB 0.827 41.536 40.800 -0.152 0.000 0.966 84 D HN 0.480 nan 8.370 nan 0.000 0.512 85 I N -0.357 120.133 120.570 -0.134 0.000 2.882 85 I HA 0.414 4.585 4.170 0.001 0.000 0.298 85 I C -2.098 173.958 176.117 -0.102 0.000 1.462 85 I CA -0.785 60.437 61.300 -0.130 0.000 1.000 85 I CB 2.097 40.011 38.000 -0.144 0.000 1.340 85 I HN -0.204 nan 8.210 nan 0.000 0.462 86 A N 7.680 130.444 122.820 -0.093 0.000 2.304 86 A HA 0.797 5.117 4.320 0.001 0.000 0.314 86 A C -1.073 176.491 177.584 -0.033 0.000 1.187 86 A CA -0.407 51.589 52.037 -0.069 0.000 0.810 86 A CB 0.712 19.669 19.000 -0.073 0.000 1.183 86 A HN 0.555 nan 8.150 nan 0.000 0.487 87 I N 2.655 123.196 120.570 -0.049 0.000 2.502 87 I HA 0.588 4.759 4.170 0.001 0.000 0.276 87 I C 0.239 176.326 176.117 -0.050 0.000 1.057 87 I CA 0.111 61.376 61.300 -0.058 0.000 1.163 87 I CB 1.090 39.024 38.000 -0.110 0.000 1.288 87 I HN 0.803 nan 8.210 nan 0.000 0.479 88 A N 7.454 130.284 122.820 0.017 0.000 2.536 88 A HA 0.717 5.037 4.320 0.001 0.000 0.293 88 A C -2.785 174.773 177.584 -0.043 0.000 1.119 88 A CA -0.896 51.119 52.037 -0.037 0.000 0.654 88 A CB 1.247 20.179 19.000 -0.114 0.000 1.291 88 A HN 0.313 nan 8.150 nan 0.000 0.439 89 P HA 0.277 nan 4.420 nan 0.000 0.226 89 P C -0.846 175.979 177.300 -0.792 0.000 1.783 89 P CA 0.194 62.539 63.100 -1.258 0.000 0.980 89 P CB -0.408 30.177 31.700 -1.859 0.000 1.967 90 L N 2.089 123.181 121.223 -0.218 0.000 2.257 90 L HA 0.320 4.661 4.340 0.001 0.000 0.290 90 L C 0.120 177.089 176.870 0.166 0.000 1.044 90 L CA 0.103 55.015 54.840 0.121 0.000 0.810 90 L CB 0.815 43.041 42.059 0.277 0.000 1.193 90 L HN -0.040 nan 8.230 nan 0.000 0.425 91 T N 6.320 120.951 114.554 0.127 0.000 2.870 91 T HA 0.316 4.666 4.350 0.001 0.000 0.300 91 T C 0.535 175.065 174.700 -0.284 0.000 0.989 91 T CA 0.038 62.148 62.100 0.016 0.000 1.139 91 T CB 0.065 68.919 68.868 -0.022 0.000 0.920 91 T HN 0.398 nan 8.240 nan 0.000 0.537 92 I N 4.473 124.709 120.570 -0.556 0.000 2.436 92 I HA 0.210 4.381 4.170 0.001 0.000 0.289 92 I C 1.098 176.919 176.117 -0.494 0.000 1.083 92 I CA -0.038 60.647 61.300 -1.024 0.000 1.372 92 I CB 0.134 37.654 38.000 -0.799 0.000 1.408 92 I HN 0.715 nan 8.210 nan 0.000 0.516 93 T N 2.856 117.201 114.554 -0.348 0.000 2.906 93 T HA 0.326 4.676 4.350 0.001 0.000 0.295 93 T C 0.482 175.176 174.700 -0.010 0.000 1.075 93 T CA -0.889 61.147 62.100 -0.107 0.000 1.005 93 T CB 1.865 70.726 68.868 -0.011 0.000 1.136 93 T HN 0.353 nan 8.240 nan 0.000 0.498 94 L N 2.696 123.923 121.223 0.008 0.000 1.989 94 L HA -0.034 4.306 4.340 0.001 0.000 0.211 94 L C 2.738 179.660 176.870 0.087 0.000 1.071 94 L CA 2.711 57.573 54.840 0.037 0.000 0.749 94 L CB -1.039 41.033 42.059 0.021 0.000 0.890 94 L HN 0.803 nan 8.230 nan 0.000 0.431 95 V N -2.318 117.669 119.914 0.122 0.000 2.469 95 V HA -0.247 3.874 4.120 0.001 0.000 0.251 95 V C 2.563 178.799 176.094 0.237 0.000 1.064 95 V CA 1.999 64.427 62.300 0.214 0.000 1.066 95 V CB -1.091 30.898 31.823 0.276 0.000 0.667 95 V HN 0.493 nan 8.190 nan 0.000 0.461 96 R N 0.258 120.870 120.500 0.186 0.000 2.075 96 R HA -0.042 4.298 4.340 0.001 0.000 0.226 96 R C 2.403 178.746 176.300 0.070 0.000 1.114 96 R CA 1.351 57.486 56.100 0.058 0.000 0.972 96 R CB -0.347 30.120 30.300 0.278 0.000 0.869 96 R HN 0.575 nan 8.270 nan 0.000 0.437 97 E N 1.360 121.689 120.200 0.217 0.000 2.267 97 E HA -0.187 4.163 4.350 0.001 0.000 0.197 97 E C 1.187 177.812 176.600 0.041 0.000 0.998 97 E CA 1.284 57.795 56.400 0.185 0.000 0.830 97 E CB 0.100 29.899 29.700 0.166 0.000 0.751 97 E HN 0.319 nan 8.360 nan 0.000 0.491 98 E N -0.956 119.261 120.200 0.028 0.000 2.274 98 E HA -0.088 4.263 4.350 0.001 0.000 0.194 98 E C 1.646 178.216 176.600 -0.050 0.000 0.996 98 E CA 1.129 57.536 56.400 0.012 0.000 0.840 98 E CB 0.374 30.113 29.700 0.064 0.000 0.772 98 E HN 0.374 nan 8.360 nan 0.000 0.491 99 V N -1.809 118.010 119.914 -0.158 0.000 3.612 99 V HA 0.283 4.403 4.120 0.001 0.000 0.268 99 V C 0.664 176.554 176.094 -0.341 0.000 1.365 99 V CA -0.344 61.791 62.300 -0.276 0.000 1.044 99 V CB -0.207 31.323 31.823 -0.488 0.000 0.820 99 V HN 0.107 nan 8.190 nan 0.000 0.444 100 I N -2.858 117.504 120.570 -0.347 0.000 3.174 100 I HA 0.751 4.922 4.170 0.001 0.000 0.313 100 I C -1.570 174.342 176.117 -0.342 0.000 1.155 100 I CA -0.820 60.247 61.300 -0.390 0.000 0.977 100 I CB 2.197 39.868 38.000 -0.548 0.000 1.248 100 I HN -0.200 nan 8.210 nan 0.000 0.453 101 D N 1.648 121.842 120.400 -0.343 0.000 2.181 101 D HA 0.587 5.227 4.640 0.001 0.000 0.248 101 D C -1.357 174.743 176.300 -0.334 0.000 1.020 101 D CA 0.237 54.105 54.000 -0.219 0.000 0.891 101 D CB 2.017 42.743 40.800 -0.123 0.000 1.187 101 D HN 0.301 nan 8.370 nan 0.000 0.443 102 F N 0.284 120.217 119.950 -0.027 0.000 2.551 102 F HA 0.244 4.771 4.527 0.000 0.000 0.316 102 F C 0.963 176.773 175.800 0.017 0.000 1.089 102 F CA -0.807 57.193 58.000 0.000 0.000 0.915 102 F CB 1.626 40.625 39.000 -0.001 0.000 1.186 102 F HN 0.141 nan 8.300 nan 0.000 0.456 103 S N 2.062 117.920 115.700 0.263 0.000 2.634 103 S HA 0.437 4.907 4.470 0.001 0.000 0.261 103 S C -0.066 174.633 174.600 0.164 0.000 1.271 103 S CA -1.007 57.298 58.200 0.175 0.000 0.985 103 S CB 0.648 63.953 63.200 0.175 0.000 0.968 103 S HN 0.387 nan 8.310 nan 0.000 0.568 104 K N 1.893 122.360 120.400 0.111 0.000 2.336 104 K HA 0.270 4.590 4.320 0.001 0.000 0.262 104 K C -2.289 174.364 176.600 0.089 0.000 0.992 104 K CA -1.798 54.531 56.287 0.069 0.000 0.927 104 K CB -0.424 32.105 32.500 0.049 0.000 0.956 104 K HN 0.547 nan 8.250 nan 0.000 0.495 105 P HA -0.037 nan 4.420 nan 0.000 0.266 105 P C 0.113 177.445 177.300 0.053 0.000 1.195 105 P CA 0.191 63.263 63.100 -0.047 0.000 0.768 105 P CB 0.146 31.752 31.700 -0.158 0.000 0.838 106 F N 0.780 120.785 119.950 0.091 0.000 2.721 106 F HA 0.523 5.050 4.527 0.000 0.000 0.301 106 F C 0.541 176.419 175.800 0.130 0.000 1.096 106 F CA -0.444 57.634 58.000 0.129 0.000 1.308 106 F CB 0.242 39.359 39.000 0.196 0.000 1.086 106 F HN 0.109 nan 8.300 nan 0.000 0.587 107 M N 0.585 120.010 119.600 -0.291 0.000 2.413 107 M HA 0.478 4.958 4.480 0.001 0.000 0.287 107 M C -1.520 174.530 176.300 -0.416 0.000 1.186 107 M CA -0.327 54.817 55.300 -0.261 0.000 0.927 107 M CB 2.163 34.633 32.600 -0.216 0.000 1.715 107 M HN -0.090 nan 8.290 nan 0.000 0.478 108 S N 4.969 120.475 115.700 -0.323 0.000 2.565 108 S HA 0.909 5.380 4.470 0.001 0.000 0.290 108 S C -1.038 173.332 174.600 -0.384 0.000 1.150 108 S CA -0.795 57.203 58.200 -0.337 0.000 1.058 108 S CB 1.532 64.603 63.200 -0.215 0.000 1.032 108 S HN 0.594 nan 8.310 nan 0.000 0.510 109 L N -0.788 120.191 121.223 -0.407 0.000 3.064 109 L HA 1.013 5.353 4.340 0.001 0.000 0.282 109 L C -0.557 176.125 176.870 -0.313 0.000 1.045 109 L CA -0.751 53.873 54.840 -0.361 0.000 0.986 109 L CB 0.906 42.676 42.059 -0.480 0.000 1.571 109 L HN 0.804 nan 8.230 nan 0.000 0.377 110 G N -0.100 108.543 108.800 -0.262 0.000 2.698 110 G HA2 0.596 4.557 3.960 0.001 0.000 0.293 110 G HA3 0.596 4.557 3.960 0.001 0.000 0.293 110 G C -1.260 173.484 174.900 -0.261 0.000 1.437 110 G CA -0.805 44.129 45.100 -0.277 0.000 0.852 110 G HN 0.664 nan 8.290 nan 0.000 0.499 111 I N 1.550 121.903 120.570 -0.362 0.000 2.692 111 I HA 0.314 4.484 4.170 0.001 0.000 0.284 111 I C 0.935 176.932 176.117 -0.199 0.000 1.159 111 I CA 0.456 61.565 61.300 -0.319 0.000 1.423 111 I CB 1.067 38.750 38.000 -0.528 0.000 1.380 111 I HN 0.622 nan 8.210 nan 0.000 0.580 112 S N 6.102 121.735 115.700 -0.112 0.000 2.685 112 S HA 0.707 5.177 4.470 0.001 0.000 0.282 112 S C -0.787 173.796 174.600 -0.028 0.000 1.159 112 S CA -0.985 57.184 58.200 -0.053 0.000 0.833 112 S CB 1.788 64.975 63.200 -0.022 0.000 1.151 112 S HN 0.400 nan 8.310 nan 0.000 0.485 113 I N 1.453 122.019 120.570 -0.005 0.000 2.404 113 I HA 0.419 4.590 4.170 0.001 0.000 0.293 113 I C -0.415 175.719 176.117 0.028 0.000 0.992 113 I CA -0.539 60.759 61.300 -0.004 0.000 1.149 113 I CB 1.784 39.774 38.000 -0.017 0.000 1.315 113 I HN 0.635 nan 8.210 nan 0.000 0.446 114 M N 8.480 128.113 119.600 0.055 0.000 2.227 114 M HA 0.628 5.109 4.480 0.001 0.000 0.335 114 M C -1.178 175.175 176.300 0.088 0.000 1.053 114 M CA -0.510 54.852 55.300 0.103 0.000 0.973 114 M CB 1.410 34.126 32.600 0.193 0.000 1.623 114 M HN 0.626 nan 8.290 nan 0.000 0.434 115 I N 0.937 121.550 120.570 0.071 0.000 3.002 115 I HA 0.602 4.772 4.170 0.001 0.000 0.310 115 I C -1.142 175.017 176.117 0.069 0.000 1.087 115 I CA -1.137 60.198 61.300 0.059 0.000 1.017 115 I CB 2.004 40.023 38.000 0.032 0.000 1.226 115 I HN 0.704 nan 8.210 nan 0.000 0.443 116 K N 2.896 123.337 120.400 0.068 0.000 2.276 116 K HA 0.291 4.612 4.320 0.001 0.000 0.283 116 K C -0.433 176.195 176.600 0.047 0.000 1.044 116 K CA -0.477 55.847 56.287 0.063 0.000 0.944 116 K CB 0.818 33.359 32.500 0.067 0.000 1.012 116 K HN 0.584 nan 8.250 nan 0.000 0.472 117 K N 2.101 122.526 120.400 0.041 0.000 2.530 117 K HA -0.094 4.226 4.320 0.001 0.000 0.280 117 K C 0.788 177.405 176.600 0.028 0.000 1.004 117 K CA 1.319 57.626 56.287 0.032 0.000 1.071 117 K CB 0.162 32.679 32.500 0.029 0.000 0.876 117 K HN 0.999 nan 8.250 nan 0.000 0.487 118 G N 2.201 111.015 108.800 0.023 0.000 2.213 118 G HA2 -0.244 3.716 3.960 0.001 0.000 0.226 118 G HA3 -0.244 3.716 3.960 0.001 0.000 0.226 118 G C 0.213 175.124 174.900 0.018 0.000 0.992 118 G CA -0.039 45.073 45.100 0.019 0.000 0.632 118 G HN 0.579 nan 8.290 nan 0.000 0.511 119 T N 3.249 117.816 114.554 0.021 0.000 2.867 119 T HA 0.421 4.771 4.350 0.001 0.000 0.297 119 T C -1.926 172.779 174.700 0.009 0.000 0.989 119 T CA 0.081 62.192 62.100 0.018 0.000 1.159 119 T CB 1.308 70.190 68.868 0.023 0.000 0.928 119 T HN 0.073 nan 8.240 nan 0.000 0.538 120 P HA 0.262 nan 4.420 nan 0.000 0.231 120 P C -0.839 176.454 177.300 -0.012 0.000 1.756 120 P CA 0.093 63.191 63.100 -0.002 0.000 0.990 120 P CB -0.244 31.455 31.700 -0.002 0.000 1.973 121 I N 1.726 122.288 120.570 -0.014 0.000 2.644 121 I HA 0.149 4.320 4.170 0.001 0.000 0.291 121 I C 0.900 177.004 176.117 -0.021 0.000 1.180 121 I CA -0.657 60.626 61.300 -0.028 0.000 1.040 121 I CB 2.451 40.424 38.000 -0.045 0.000 1.255 121 I HN 0.173 nan 8.210 nan 0.000 0.422 122 E N 3.170 123.357 120.200 -0.022 0.000 2.676 122 E HA 0.261 4.611 4.350 0.001 0.000 0.225 122 E C -0.095 176.498 176.600 -0.011 0.000 0.944 122 E CA -0.194 56.199 56.400 -0.012 0.000 1.156 122 E CB 0.972 30.667 29.700 -0.007 0.000 1.117 122 E HN 0.512 nan 8.360 nan 0.000 0.523 123 S N -0.999 114.688 115.700 -0.020 0.000 2.611 123 S HA 0.631 5.101 4.470 0.001 0.000 0.268 123 S C 0.719 175.306 174.600 -0.021 0.000 1.156 123 S CA -0.450 57.746 58.200 -0.006 0.000 0.817 123 S CB 1.045 64.247 63.200 0.004 0.000 1.122 123 S HN 0.102 nan 8.310 nan 0.000 0.466 124 A N 0.658 123.498 122.820 0.033 0.000 1.933 124 A HA -0.031 4.289 4.320 0.001 0.000 0.218 124 A C 1.925 179.508 177.584 -0.000 0.000 1.175 124 A CA 1.899 53.966 52.037 0.049 0.000 0.628 124 A CB -1.160 18.012 19.000 0.285 0.000 0.814 124 A HN 0.969 nan 8.150 nan 0.000 0.444 125 E N -0.106 120.101 120.200 0.012 0.000 2.077 125 E HA -0.253 4.098 4.350 0.001 0.000 0.193 125 E C 1.231 177.804 176.600 -0.045 0.000 0.989 125 E CA 1.433 57.823 56.400 -0.015 0.000 0.800 125 E CB -0.136 29.553 29.700 -0.019 0.000 0.746 125 E HN 0.543 nan 8.360 nan 0.000 0.452 126 D N 0.593 120.960 120.400 -0.055 0.000 2.104 126 D HA -0.176 4.464 4.640 0.001 0.000 0.194 126 D C 2.100 178.334 176.300 -0.110 0.000 0.994 126 D CA 0.900 54.860 54.000 -0.067 0.000 0.830 126 D CB -0.313 40.453 40.800 -0.058 0.000 0.959 126 D HN 0.262 nan 8.370 nan 0.000 0.452 127 L N 0.607 121.713 121.223 -0.196 0.000 2.042 127 L HA -0.166 4.174 4.340 0.001 0.000 0.210 127 L C 2.381 179.099 176.870 -0.254 0.000 1.076 127 L CA 1.022 55.646 54.840 -0.360 0.000 0.749 127 L CB -0.342 41.227 42.059 -0.817 0.000 0.893 127 L HN -0.040 nan 8.230 nan 0.000 0.432 128 S N -0.578 115.027 115.700 -0.159 0.000 2.423 128 S HA -0.109 4.361 4.470 0.001 0.000 0.231 128 S C 1.495 176.082 174.600 -0.023 0.000 1.014 128 S CA 1.007 59.192 58.200 -0.025 0.000 0.965 128 S CB -0.101 63.114 63.200 0.025 0.000 0.785 128 S HN 0.375 nan 8.310 nan 0.000 0.495 129 K N 1.237 121.612 120.400 -0.041 0.000 2.469 129 K HA 0.104 4.425 4.320 0.001 0.000 0.201 129 K C -0.010 176.568 176.600 -0.036 0.000 1.028 129 K CA 0.037 56.306 56.287 -0.031 0.000 1.170 129 K CB 0.148 32.631 32.500 -0.027 0.000 0.874 129 K HN 0.433 nan 8.250 nan 0.000 0.507 130 Q N -2.814 116.956 119.800 -0.049 0.000 2.630 130 Q HA 0.299 4.640 4.340 0.001 0.000 0.295 130 Q C -0.071 175.884 176.000 -0.075 0.000 0.944 130 Q CA -0.844 54.930 55.803 -0.048 0.000 0.766 130 Q CB 1.030 29.745 28.738 -0.038 0.000 1.471 130 Q HN -0.137 nan 8.270 nan 0.000 0.416 131 T N -1.098 113.417 114.554 -0.064 0.000 2.954 131 T HA 0.110 4.460 4.350 0.001 0.000 0.252 131 T C 0.775 175.450 174.700 -0.041 0.000 0.983 131 T CA 0.190 62.236 62.100 -0.090 0.000 0.941 131 T CB 0.151 68.982 68.868 -0.061 0.000 1.141 131 T HN 0.540 nan 8.240 nan 0.000 0.500 132 E N 1.490 121.681 120.200 -0.015 0.000 2.097 132 E HA -0.052 4.298 4.350 0.001 0.000 0.196 132 E C 0.556 177.174 176.600 0.031 0.000 1.000 132 E CA 0.913 57.318 56.400 0.009 0.000 0.804 132 E CB -0.106 29.600 29.700 0.009 0.000 0.740 132 E HN 0.533 nan 8.360 nan 0.000 0.454 133 I N 1.206 121.796 120.570 0.032 0.000 2.304 133 I HA 0.203 4.374 4.170 0.001 0.000 0.291 133 I C 0.244 176.437 176.117 0.127 0.000 1.018 133 I CA -0.624 60.721 61.300 0.074 0.000 1.260 133 I CB 1.445 39.475 38.000 0.050 0.000 1.390 133 I HN -0.142 nan 8.210 nan 0.000 0.475 134 A N 7.037 129.963 122.820 0.177 0.000 2.304 134 A HA 0.733 5.053 4.320 0.001 0.000 0.271 134 A C -0.951 176.756 177.584 0.206 0.000 1.091 134 A CA -0.095 52.082 52.037 0.233 0.000 0.812 134 A CB 0.503 19.688 19.000 0.309 0.000 1.056 134 A HN 0.702 nan 8.150 nan 0.000 0.489 135 Y N -1.885 118.466 120.300 0.085 0.000 2.552 135 Y HA 0.754 5.304 4.550 0.000 0.000 0.337 135 Y C 0.008 175.869 175.900 -0.065 0.000 1.094 135 Y CA -0.580 57.392 58.100 -0.213 0.000 1.028 135 Y CB 0.742 39.105 38.460 -0.163 0.000 1.321 135 Y HN 1.059 nan 8.280 nan 0.000 0.456 136 G N 0.143 108.953 108.800 0.017 0.000 2.782 136 G HA2 0.694 4.655 3.960 0.001 0.000 0.304 136 G HA3 0.694 4.655 3.960 0.001 0.000 0.304 136 G C -1.158 173.874 174.900 0.220 0.000 1.315 136 G CA -0.398 44.714 45.100 0.019 0.000 0.791 136 G HN 1.242 nan 8.290 nan 0.000 0.519 137 T N -2.884 111.901 114.554 0.384 0.000 2.696 137 T HA 0.648 4.998 4.350 0.001 0.000 0.291 137 T C -1.103 173.963 174.700 0.610 0.000 1.095 137 T CA -0.603 61.734 62.100 0.395 0.000 1.026 137 T CB 1.401 70.511 68.868 0.403 0.000 1.390 137 T HN 1.020 nan 8.240 nan 0.000 0.513 138 L N 1.454 122.938 121.223 0.434 0.000 2.371 138 L HA 0.541 4.882 4.340 0.001 0.000 0.272 138 L C -0.359 176.686 176.870 0.291 0.000 1.124 138 L CA 0.072 55.151 54.840 0.399 0.000 0.816 138 L CB 0.270 42.511 42.059 0.303 0.000 1.129 138 L HN 0.661 nan 8.230 nan 0.000 0.448 139 D N 2.846 123.391 120.400 0.241 0.000 2.304 139 D HA 0.135 4.775 4.640 0.001 0.000 0.247 139 D C -0.051 176.322 176.300 0.122 0.000 1.089 139 D CA 0.451 54.522 54.000 0.118 0.000 0.910 139 D CB 0.679 41.539 40.800 0.100 0.000 1.199 139 D HN 0.632 nan 8.370 nan 0.000 0.426 140 D N 0.481 120.924 120.400 0.072 0.000 2.837 140 D HA -0.142 4.499 4.640 0.001 0.000 0.230 140 D C 0.304 176.697 176.300 0.155 0.000 1.152 140 D CA 1.103 55.166 54.000 0.105 0.000 0.736 140 D CB -0.960 39.912 40.800 0.121 0.000 1.084 140 D HN 0.468 nan 8.370 nan 0.000 0.429 141 G N -0.957 107.910 108.800 0.112 0.000 2.816 141 G HA2 0.479 4.439 3.960 0.001 0.000 0.288 141 G HA3 0.479 4.439 3.960 0.001 0.000 0.288 141 G C 0.922 175.847 174.900 0.042 0.000 1.334 141 G CA 0.188 45.325 45.100 0.061 0.000 0.978 141 G HN 0.076 nan 8.290 nan 0.000 0.493 142 S N -1.349 114.344 115.700 -0.012 0.000 2.428 142 S HA -0.076 4.394 4.470 0.001 0.000 0.230 142 S C 1.993 176.598 174.600 0.009 0.000 1.014 142 S CA 1.866 60.066 58.200 -0.001 0.000 0.957 142 S CB -0.346 62.830 63.200 -0.039 0.000 0.784 142 S HN 0.435 nan 8.310 nan 0.000 0.499 143 T N 2.298 116.856 114.554 0.006 0.000 2.777 143 T HA -0.020 4.330 4.350 0.001 0.000 0.266 143 T C 1.743 176.596 174.700 0.255 0.000 1.040 143 T CA 1.567 63.704 62.100 0.062 0.000 1.141 143 T CB -0.284 68.618 68.868 0.056 0.000 0.868 143 T HN 0.547 nan 8.240 nan 0.000 0.444 144 K N 0.761 121.307 120.400 0.244 0.000 2.057 144 K HA -0.133 4.187 4.320 0.001 0.000 0.207 144 K C 2.242 178.912 176.600 0.117 0.000 1.049 144 K CA 1.143 57.616 56.287 0.309 0.000 0.931 144 K CB 0.050 32.656 32.500 0.176 0.000 0.714 144 K HN 0.135 nan 8.250 nan 0.000 0.440 145 E N 0.243 120.460 120.200 0.028 0.000 2.110 145 E HA -0.205 4.146 4.350 0.001 0.000 0.193 145 E C 1.753 178.275 176.600 -0.130 0.000 0.988 145 E CA 0.922 57.273 56.400 -0.082 0.000 0.804 145 E CB -0.366 29.320 29.700 -0.023 0.000 0.745 145 E HN 0.353 nan 8.360 nan 0.000 0.458 146 F N 0.788 120.610 119.950 -0.213 0.000 2.091 146 F HA -0.238 4.290 4.527 0.001 0.000 0.299 146 F C 1.984 177.547 175.800 -0.396 0.000 1.103 146 F CA 1.387 59.180 58.000 -0.345 0.000 1.228 146 F CB -0.383 38.315 39.000 -0.504 0.000 0.984 146 F HN -0.097 nan 8.300 nan 0.000 0.477 147 F N 0.269 120.098 119.950 -0.201 0.000 2.407 147 F HA 0.006 4.534 4.527 0.001 0.000 0.299 147 F C 2.538 177.928 175.800 -0.684 0.000 1.097 147 F CA 1.288 59.143 58.000 -0.241 0.000 1.422 147 F CB -0.642 38.502 39.000 0.241 0.000 1.067 147 F HN -0.070 nan 8.300 nan 0.000 0.539 148 R N 0.586 120.565 120.500 -0.867 0.000 2.127 148 R HA 0.058 4.398 4.340 0.001 0.000 0.217 148 R C 1.602 177.515 176.300 -0.646 0.000 1.074 148 R CA 0.856 56.167 56.100 -1.314 0.000 0.991 148 R CB 0.056 29.676 30.300 -1.133 0.000 0.895 148 R HN 0.105 nan 8.270 nan 0.000 0.450 149 R N -0.331 119.892 120.500 -0.461 0.000 2.393 149 R HA 0.184 4.524 4.340 0.001 0.000 0.244 149 R C 0.009 176.124 176.300 -0.310 0.000 0.920 149 R CA -0.055 55.859 56.100 -0.310 0.000 1.076 149 R CB 0.908 31.069 30.300 -0.230 0.000 1.119 149 R HN -0.045 nan 8.270 nan 0.000 0.524 150 S N 0.708 116.171 115.700 -0.395 0.000 2.513 150 S HA 0.180 4.650 4.470 0.001 0.000 0.276 150 S C 0.601 175.126 174.600 -0.125 0.000 1.254 150 S CA -0.496 57.500 58.200 -0.339 0.000 1.053 150 S CB 1.009 63.897 63.200 -0.520 0.000 0.958 150 S HN 0.001 nan 8.310 nan 0.000 0.491 151 K N 3.720 124.073 120.400 -0.080 0.000 2.356 151 K HA 0.367 4.687 4.320 0.001 0.000 0.195 151 K C 0.139 176.735 176.600 -0.007 0.000 1.037 151 K CA 0.114 56.384 56.287 -0.028 0.000 1.014 151 K CB -0.073 32.408 32.500 -0.031 0.000 0.815 151 K HN 0.663 nan 8.250 nan 0.000 0.507 152 I N 1.574 122.140 120.570 -0.006 0.000 2.821 152 I HA -0.200 3.971 4.170 0.001 0.000 0.294 152 I C 1.599 177.677 176.117 -0.064 0.000 1.210 152 I CA -0.201 61.061 61.300 -0.062 0.000 1.430 152 I CB 0.746 38.662 38.000 -0.139 0.000 1.356 152 I HN 0.174 nan 8.210 nan 0.000 0.563 153 A N 6.849 129.623 122.820 -0.077 0.000 1.881 153 A HA -0.194 4.127 4.320 0.001 0.000 0.219 153 A C 2.168 179.736 177.584 -0.026 0.000 1.215 153 A CA 2.363 54.377 52.037 -0.037 0.000 0.648 153 A CB -0.819 18.152 19.000 -0.048 0.000 0.832 153 A HN 0.652 nan 8.150 nan 0.000 0.455 154 V N -1.110 118.718 119.914 -0.144 0.000 2.295 154 V HA -0.243 3.878 4.120 0.001 0.000 0.246 154 V C 2.345 178.523 176.094 0.141 0.000 1.049 154 V CA 2.161 64.404 62.300 -0.094 0.000 1.024 154 V CB -1.086 30.578 31.823 -0.266 0.000 0.648 154 V HN 0.549 nan 8.190 nan 0.000 0.447 155 F N 0.745 120.829 119.950 0.224 0.000 2.407 155 F HA -0.042 4.485 4.527 0.001 0.000 0.299 155 F C 2.136 178.161 175.800 0.375 0.000 1.097 155 F CA 1.054 59.287 58.000 0.388 0.000 1.422 155 F CB -1.025 38.120 39.000 0.241 0.000 1.067 155 F HN 0.319 nan 8.300 nan 0.000 0.539 156 D N 0.425 121.048 120.400 0.371 0.000 2.103 156 D HA -0.170 4.471 4.640 0.001 0.000 0.199 156 D C 2.246 178.745 176.300 0.332 0.000 0.978 156 D CA 1.262 55.451 54.000 0.316 0.000 0.829 156 D CB -0.071 40.837 40.800 0.179 0.000 0.981 156 D HN 0.146 nan 8.370 nan 0.000 0.464 157 K N -0.481 120.071 120.400 0.254 0.000 2.057 157 K HA -0.155 4.165 4.320 0.001 0.000 0.207 157 K C 2.191 178.961 176.600 0.283 0.000 1.049 157 K CA 1.209 57.626 56.287 0.216 0.000 0.931 157 K CB -0.092 32.498 32.500 0.150 0.000 0.714 157 K HN 0.213 nan 8.250 nan 0.000 0.440 158 M N -0.287 119.532 119.600 0.364 0.000 2.086 158 M HA -0.213 4.267 4.480 0.001 0.000 0.261 158 M C 2.140 178.651 176.300 0.352 0.000 1.067 158 M CA 1.747 57.305 55.300 0.431 0.000 1.116 158 M CB -0.573 32.274 32.600 0.412 0.000 1.348 158 M HN 0.430 nan 8.290 nan 0.000 0.407 159 W N 1.361 122.782 121.300 0.200 0.000 2.335 159 W HA -0.211 4.449 4.660 0.001 0.000 0.311 159 W C 1.745 178.334 176.519 0.118 0.000 1.213 159 W CA 1.971 59.410 57.345 0.157 0.000 1.274 159 W CB -0.537 29.062 29.460 0.232 0.000 1.148 159 W HN 0.185 nan 8.180 nan 0.000 0.498 160 T N 0.554 115.162 114.554 0.090 0.000 2.737 160 T HA -0.330 4.020 4.350 0.001 0.000 0.269 160 T C 1.308 175.930 174.700 -0.129 0.000 1.040 160 T CA 2.173 64.243 62.100 -0.051 0.000 1.142 160 T CB -0.886 68.038 68.868 0.094 0.000 0.861 160 T HN 0.406 nan 8.240 nan 0.000 0.456 161 Y N 1.560 121.770 120.300 -0.149 0.000 2.130 161 Y HA -0.024 4.526 4.550 0.000 0.000 0.287 161 Y C 2.289 177.981 175.900 -0.346 0.000 1.124 161 Y CA 1.154 59.128 58.100 -0.210 0.000 1.118 161 Y CB -0.583 37.767 38.460 -0.183 0.000 0.994 161 Y HN 0.097 nan 8.280 nan 0.000 0.497 162 M N 0.974 120.065 119.600 -0.849 0.000 2.065 162 M HA -0.243 4.237 4.480 0.001 0.000 0.259 162 M C 2.361 178.210 176.300 -0.751 0.000 1.069 162 M CA 2.496 57.184 55.300 -1.019 0.000 1.110 162 M CB -0.613 31.617 32.600 -0.616 0.000 1.328 162 M HN 0.353 nan 8.290 nan 0.000 0.405 163 R N -0.207 119.836 120.500 -0.761 0.000 2.139 163 R HA -0.098 4.242 4.340 0.001 0.000 0.243 163 R C 1.256 177.338 176.300 -0.363 0.000 1.145 163 R CA 1.945 57.635 56.100 -0.684 0.000 0.976 163 R CB -0.643 28.934 30.300 -1.205 0.000 0.866 163 R HN 0.203 nan 8.270 nan 0.000 0.449 164 S N -0.150 115.319 115.700 -0.385 0.000 2.559 164 S HA 0.369 4.839 4.470 0.001 0.000 0.226 164 S C 0.283 174.717 174.600 -0.275 0.000 1.000 164 S CA -0.150 57.899 58.200 -0.252 0.000 0.948 164 S CB 1.109 64.200 63.200 -0.181 0.000 0.870 164 S HN 0.532 nan 8.310 nan 0.000 0.497 165 A N 2.602 125.144 122.820 -0.463 0.000 2.462 165 A HA 0.480 4.800 4.320 0.001 0.000 0.243 165 A C 0.107 177.523 177.584 -0.281 0.000 1.076 165 A CA -0.097 51.651 52.037 -0.481 0.000 0.773 165 A CB 0.099 18.526 19.000 -0.956 0.000 1.010 165 A HN 0.363 nan 8.150 nan 0.000 0.493 166 E N 1.778 121.874 120.200 -0.174 0.000 2.304 166 E HA 0.630 4.980 4.350 0.001 0.000 0.277 166 E C -2.854 173.703 176.600 -0.072 0.000 0.898 166 E CA -1.659 54.675 56.400 -0.109 0.000 0.764 166 E CB -0.505 29.149 29.700 -0.077 0.000 1.216 166 E HN 0.418 nan 8.360 nan 0.000 0.419 167 P HA 0.129 nan 4.420 nan 0.000 0.270 167 P C -0.401 176.834 177.300 -0.109 0.000 1.227 167 P CA -0.563 62.493 63.100 -0.073 0.000 0.788 167 P CB 0.528 32.190 31.700 -0.064 0.000 0.926 168 S N 0.028 115.677 115.700 -0.086 0.000 2.552 168 S HA 0.034 4.505 4.470 0.001 0.000 0.289 168 S C 1.046 175.548 174.600 -0.162 0.000 1.304 168 S CA -0.295 57.848 58.200 -0.096 0.000 1.063 168 S CB -0.059 63.158 63.200 0.030 0.000 0.848 168 S HN 0.330 nan 8.310 nan 0.000 0.499 169 V N 3.428 123.128 119.914 -0.357 0.000 3.647 169 V HA 0.425 4.545 4.120 0.001 0.000 0.279 169 V C 0.121 176.081 176.094 -0.225 0.000 1.314 169 V CA -0.120 62.007 62.300 -0.290 0.000 1.125 169 V CB -1.139 30.422 31.823 -0.436 0.000 0.907 169 V HN 0.615 nan 8.190 nan 0.000 0.434 170 F N 1.667 121.661 119.950 0.072 0.000 2.379 170 F HA 0.707 5.234 4.527 0.001 0.000 0.332 170 F C 0.311 176.179 175.800 0.113 0.000 1.096 170 F CA -0.817 57.264 58.000 0.134 0.000 1.105 170 F CB 1.552 40.609 39.000 0.095 0.000 1.189 170 F HN 0.033 nan 8.300 nan 0.000 0.515 171 V N 0.328 120.461 119.914 0.365 0.000 2.960 171 V HA 0.584 4.704 4.120 0.001 0.000 0.315 171 V C 0.490 176.707 176.094 0.204 0.000 1.087 171 V CA -1.139 61.284 62.300 0.204 0.000 0.982 171 V CB 2.107 33.997 31.823 0.111 0.000 1.039 171 V HN 0.785 nan 8.190 nan 0.000 0.437 172 R N 0.904 121.484 120.500 0.133 0.000 2.161 172 R HA 0.187 4.527 4.340 0.001 0.000 0.213 172 R C 0.549 176.935 176.300 0.142 0.000 1.055 172 R CA 1.260 57.435 56.100 0.124 0.000 0.996 172 R CB 0.042 30.390 30.300 0.080 0.000 0.901 172 R HN 0.973 nan 8.270 nan 0.000 0.456 173 T N -4.566 110.069 114.554 0.134 0.000 2.900 173 T HA 0.205 4.555 4.350 0.001 0.000 0.303 173 T C 0.744 175.539 174.700 0.159 0.000 1.142 173 T CA -0.835 61.356 62.100 0.151 0.000 1.007 173 T CB 2.092 71.018 68.868 0.097 0.000 1.156 173 T HN -0.207 nan 8.240 nan 0.000 0.490 174 T N 1.417 116.102 114.554 0.219 0.000 2.759 174 T HA -0.081 4.269 4.350 0.001 0.000 0.269 174 T C 2.384 177.145 174.700 0.102 0.000 1.042 174 T CA 1.812 64.061 62.100 0.248 0.000 1.140 174 T CB -0.792 68.253 68.868 0.294 0.000 0.864 174 T HN 0.874 nan 8.240 nan 0.000 0.455 175 A N 1.297 124.170 122.820 0.088 0.000 1.940 175 A HA -0.183 4.137 4.320 0.001 0.000 0.219 175 A C 2.219 179.794 177.584 -0.016 0.000 1.176 175 A CA 1.978 54.043 52.037 0.047 0.000 0.631 175 A CB -0.615 18.415 19.000 0.051 0.000 0.814 175 A HN 0.625 nan 8.150 nan 0.000 0.446 176 E N -0.638 119.544 120.200 -0.030 0.000 2.106 176 E HA -0.112 4.238 4.350 0.001 0.000 0.192 176 E C 2.075 178.564 176.600 -0.184 0.000 0.984 176 E CA 0.967 57.322 56.400 -0.074 0.000 0.806 176 E CB -0.384 29.293 29.700 -0.038 0.000 0.750 176 E HN 0.531 nan 8.360 nan 0.000 0.458 177 G N 0.486 109.077 108.800 -0.349 0.000 2.402 177 G HA2 -0.214 3.746 3.960 0.001 0.000 0.216 177 G HA3 -0.214 3.746 3.960 0.001 0.000 0.216 177 G C 1.642 176.259 174.900 -0.472 0.000 1.162 177 G CA 0.906 45.514 45.100 -0.820 0.000 0.777 177 G HN 0.218 nan 8.290 nan 0.000 0.539 178 V N 1.610 121.374 119.914 -0.249 0.000 2.343 178 V HA -0.114 4.007 4.120 0.001 0.000 0.247 178 V C 3.329 179.418 176.094 -0.009 0.000 1.051 178 V CA 1.955 64.238 62.300 -0.028 0.000 1.036 178 V CB -0.912 30.940 31.823 0.049 0.000 0.654 178 V HN 0.462 nan 8.190 nan 0.000 0.451 179 A N -0.005 122.792 122.820 -0.038 0.000 1.940 179 A HA -0.271 4.050 4.320 0.001 0.000 0.219 179 A C 2.412 179.973 177.584 -0.038 0.000 1.176 179 A CA 2.133 54.154 52.037 -0.027 0.000 0.631 179 A CB -0.580 18.400 19.000 -0.034 0.000 0.814 179 A HN 0.492 nan 8.150 nan 0.000 0.446 180 R N -0.534 119.913 120.500 -0.087 0.000 2.092 180 R HA -0.070 4.271 4.340 0.001 0.000 0.231 180 R C 1.894 178.209 176.300 0.024 0.000 1.119 180 R CA 1.552 57.568 56.100 -0.141 0.000 0.970 180 R CB -0.319 29.737 30.300 -0.407 0.000 0.864 180 R HN 0.319 nan 8.270 nan 0.000 0.440 181 V N 0.814 120.829 119.914 0.168 0.000 2.307 181 V HA -0.214 3.906 4.120 0.001 0.000 0.245 181 V C 2.302 178.475 176.094 0.132 0.000 1.045 181 V CA 1.900 64.350 62.300 0.251 0.000 1.024 181 V CB -0.466 31.492 31.823 0.226 0.000 0.651 181 V HN 0.364 nan 8.190 nan 0.000 0.449 182 R N 0.715 121.264 120.500 0.081 0.000 2.152 182 R HA -0.138 4.202 4.340 0.001 0.000 0.232 182 R C 2.062 178.386 176.300 0.040 0.000 1.117 182 R CA 1.472 57.604 56.100 0.054 0.000 0.981 182 R CB -0.190 30.133 30.300 0.038 0.000 0.870 182 R HN 0.661 nan 8.270 nan 0.000 0.451 183 K N -0.213 120.205 120.400 0.029 0.000 2.358 183 K HA 0.114 4.435 4.320 0.001 0.000 0.197 183 K C 1.100 177.712 176.600 0.021 0.000 1.025 183 K CA 0.615 56.911 56.287 0.015 0.000 1.104 183 K CB 0.729 33.226 32.500 -0.006 0.000 0.855 183 K HN -0.037 nan 8.250 nan 0.000 0.531 184 S N 1.319 117.048 115.700 0.048 0.000 2.593 184 S HA 0.102 4.572 4.470 0.001 0.000 0.217 184 S C 0.301 174.941 174.600 0.067 0.000 0.966 184 S CA -0.354 57.885 58.200 0.066 0.000 0.914 184 S CB -0.361 62.925 63.200 0.143 0.000 0.776 184 S HN 0.389 nan 8.310 nan 0.000 0.523 185 K N 0.500 120.933 120.400 0.056 0.000 3.069 185 K HA -0.188 4.133 4.320 0.001 0.000 0.267 185 K C 0.860 177.492 176.600 0.054 0.000 1.082 185 K CA 0.347 56.662 56.287 0.047 0.000 0.782 185 K CB -2.154 30.367 32.500 0.035 0.000 1.230 185 K HN 0.982 nan 8.250 nan 0.000 0.488 186 G N -0.175 108.669 108.800 0.072 0.000 2.175 186 G HA2 -0.291 3.669 3.960 0.001 0.000 0.244 186 G HA3 -0.291 3.669 3.960 0.001 0.000 0.244 186 G C 0.500 175.449 174.900 0.083 0.000 0.982 186 G CA 0.420 45.562 45.100 0.071 0.000 0.641 186 G HN 0.176 nan 8.290 nan 0.000 0.527 187 K N -0.659 119.804 120.400 0.106 0.000 2.417 187 K HA 0.311 4.632 4.320 0.001 0.000 0.196 187 K C -0.230 176.494 176.600 0.207 0.000 1.023 187 K CA -0.150 56.209 56.287 0.120 0.000 1.122 187 K CB 0.232 32.789 32.500 0.096 0.000 0.850 187 K HN 0.581 nan 8.250 nan 0.000 0.521 188 Y N 0.016 120.357 120.300 0.069 0.000 2.396 188 Y HA 0.478 5.029 4.550 0.001 0.000 0.332 188 Y C -1.534 174.442 175.900 0.127 0.000 1.034 188 Y CA -1.358 56.801 58.100 0.098 0.000 1.057 188 Y CB 1.542 40.044 38.460 0.070 0.000 1.220 188 Y HN -0.031 nan 8.280 nan 0.000 0.440 189 A N 5.105 127.665 122.820 -0.432 0.000 2.350 189 A HA 0.647 4.967 4.320 0.001 0.000 0.324 189 A C -2.399 174.923 177.584 -0.436 0.000 1.118 189 A CA -0.565 51.316 52.037 -0.261 0.000 0.783 189 A CB 0.811 19.740 19.000 -0.118 0.000 1.236 189 A HN 0.689 nan 8.150 nan 0.000 0.457 190 Y N 1.976 122.122 120.300 -0.257 0.000 2.352 190 Y HA 0.605 5.155 4.550 0.001 0.000 0.339 190 Y C -0.913 174.997 175.900 0.018 0.000 0.992 190 Y CA -1.210 56.827 58.100 -0.104 0.000 1.100 190 Y CB 1.411 39.934 38.460 0.105 0.000 1.192 190 Y HN 0.558 nan 8.280 nan 0.000 0.458 191 L N 8.235 129.234 121.223 -0.373 0.000 2.255 191 L HA 0.534 4.875 4.340 0.001 0.000 0.289 191 L C -0.619 175.946 176.870 -0.507 0.000 1.046 191 L CA -0.445 54.236 54.840 -0.264 0.000 0.816 191 L CB 0.385 42.446 42.059 0.004 0.000 1.197 191 L HN 0.638 nan 8.230 nan 0.000 0.427 192 L N -0.070 120.961 121.223 -0.319 0.000 2.491 192 L HA 0.639 4.979 4.340 0.001 0.000 0.254 192 L C -0.788 176.035 176.870 -0.079 0.000 1.048 192 L CA -1.107 53.598 54.840 -0.225 0.000 0.855 192 L CB 1.906 43.875 42.059 -0.151 0.000 1.466 192 L HN 0.346 nan 8.230 nan 0.000 0.409 193 E N 0.688 120.872 120.200 -0.027 0.000 2.392 193 E HA 0.059 4.409 4.350 0.001 0.000 0.264 193 E C 0.948 177.580 176.600 0.053 0.000 1.024 193 E CA 0.452 56.842 56.400 -0.016 0.000 0.903 193 E CB 1.281 30.998 29.700 0.029 0.000 0.963 193 E HN 0.766 nan 8.360 nan 0.000 0.432 194 S N 1.959 117.660 115.700 0.002 0.000 2.392 194 S HA -0.292 4.178 4.470 0.001 0.000 0.232 194 S C 1.963 176.654 174.600 0.150 0.000 1.041 194 S CA 1.986 60.214 58.200 0.046 0.000 1.026 194 S CB -0.970 62.217 63.200 -0.022 0.000 0.845 194 S HN 0.740 nan 8.310 nan 0.000 0.465 195 T N 1.110 115.768 114.554 0.172 0.000 2.652 195 T HA -0.089 4.261 4.350 0.001 0.000 0.267 195 T C 1.890 176.962 174.700 0.621 0.000 1.039 195 T CA 1.703 64.019 62.100 0.359 0.000 1.153 195 T CB -0.717 68.412 68.868 0.434 0.000 0.863 195 T HN 0.434 nan 8.240 nan 0.000 0.428 196 M N 1.196 121.087 119.600 0.484 0.000 2.254 196 M HA 0.048 4.528 4.480 0.001 0.000 0.265 196 M C 2.530 179.052 176.300 0.369 0.000 1.066 196 M CA 1.018 56.578 55.300 0.432 0.000 1.123 196 M CB -0.508 32.313 32.600 0.367 0.000 1.388 196 M HN 0.212 nan 8.290 nan 0.000 0.425 197 N N 1.229 120.107 118.700 0.295 0.000 2.084 197 N HA -0.190 4.550 4.740 0.001 0.000 0.190 197 N C 1.511 177.171 175.510 0.249 0.000 1.030 197 N CA 1.836 55.027 53.050 0.235 0.000 0.849 197 N CB -0.123 38.462 38.487 0.164 0.000 1.012 197 N HN 0.542 nan 8.380 nan 0.000 0.423 198 E N -1.312 119.074 120.200 0.310 0.000 2.204 198 E HA -0.229 4.122 4.350 0.001 0.000 0.194 198 E C 1.853 178.681 176.600 0.380 0.000 0.989 198 E CA 0.817 57.429 56.400 0.354 0.000 0.824 198 E CB -0.670 29.273 29.700 0.405 0.000 0.756 198 E HN 0.530 nan 8.360 nan 0.000 0.477 199 Y N 2.196 122.648 120.300 0.253 0.000 2.133 199 Y HA -0.142 4.409 4.550 0.001 0.000 0.287 199 Y C 2.171 178.050 175.900 -0.035 0.000 1.134 199 Y CA 1.312 59.354 58.100 -0.097 0.000 1.133 199 Y CB -0.112 38.082 38.460 -0.444 0.000 0.987 199 Y HN -0.080 nan 8.280 nan 0.000 0.502 200 I N 1.001 121.551 120.570 -0.033 0.000 2.361 200 I HA -0.275 3.895 4.170 0.001 0.000 0.251 200 I C 2.370 178.442 176.117 -0.075 0.000 1.133 200 I CA 1.759 63.003 61.300 -0.092 0.000 1.413 200 I CB -1.375 36.685 38.000 0.099 0.000 1.073 200 I HN 0.448 nan 8.210 nan 0.000 0.424 201 E N 0.611 120.822 120.200 0.018 0.000 2.204 201 E HA -0.221 4.130 4.350 0.001 0.000 0.195 201 E C 1.258 177.866 176.600 0.014 0.000 0.990 201 E CA 0.913 57.340 56.400 0.046 0.000 0.821 201 E CB 0.252 30.018 29.700 0.109 0.000 0.750 201 E HN 0.406 nan 8.360 nan 0.000 0.477 202 Q N 0.366 120.141 119.800 -0.042 0.000 2.204 202 Q HA 0.148 4.488 4.340 0.001 0.000 0.209 202 Q C -0.424 175.491 176.000 -0.143 0.000 0.861 202 Q CA 0.112 55.891 55.803 -0.040 0.000 0.971 202 Q CB 0.742 29.503 28.738 0.039 0.000 1.095 202 Q HN 0.027 nan 8.270 nan 0.000 0.486 203 R N 0.606 120.994 120.500 -0.186 0.000 2.637 203 R HA 0.414 4.754 4.340 0.001 0.000 0.291 203 R C 0.077 176.327 176.300 -0.083 0.000 0.963 203 R CA -0.645 55.345 56.100 -0.184 0.000 0.901 203 R CB 1.490 31.615 30.300 -0.290 0.000 1.160 203 R HN -0.013 nan 8.270 nan 0.000 0.457 204 K N 2.668 123.036 120.400 -0.053 0.000 2.380 204 K HA 0.061 4.382 4.320 0.001 0.000 0.267 204 K C -1.352 175.240 176.600 -0.015 0.000 0.990 204 K CA -0.964 55.310 56.287 -0.022 0.000 0.946 204 K CB 0.430 32.924 32.500 -0.011 0.000 0.937 204 K HN 0.322 nan 8.250 nan 0.000 0.491 205 P HA 0.052 nan 4.420 nan 0.000 0.256 205 P C -0.704 176.599 177.300 0.005 0.000 1.335 205 P CA 0.038 63.140 63.100 0.003 0.000 0.808 205 P CB -0.478 31.227 31.700 0.009 0.000 1.305 206 c N 1.107 119.707 118.600 0.000 0.000 4.167 206 c HA -0.117 4.453 4.570 0.001 0.000 0.302 206 c C 1.072 175.173 174.090 0.017 0.000 1.384 206 c CA 0.931 57.264 56.329 0.007 0.000 2.041 206 c CB -3.147 39.368 42.510 0.008 0.000 1.303 206 c HN 0.522 nan 8.230 nan 0.000 0.718 207 D N -0.488 119.925 120.400 0.022 0.000 2.440 207 D HA 0.185 4.826 4.640 0.001 0.000 0.216 207 D C 0.522 176.845 176.300 0.040 0.000 1.150 207 D CA 0.736 54.754 54.000 0.029 0.000 0.832 207 D CB 0.098 40.915 40.800 0.028 0.000 0.992 207 D HN 0.710 nan 8.370 nan 0.000 0.502 208 T N -1.954 112.626 114.554 0.044 0.000 2.916 208 T HA 0.734 5.084 4.350 0.001 0.000 0.292 208 T C -0.113 174.622 174.700 0.058 0.000 1.064 208 T CA -0.990 61.146 62.100 0.059 0.000 1.011 208 T CB 2.385 71.298 68.868 0.076 0.000 1.152 208 T HN 0.249 nan 8.240 nan 0.000 0.510 209 M N -0.001 119.638 119.600 0.065 0.000 2.534 209 M HA 0.582 5.062 4.480 0.001 0.000 0.280 209 M C -1.539 174.801 176.300 0.066 0.000 1.217 209 M CA -0.986 54.351 55.300 0.063 0.000 0.893 209 M CB 2.341 34.969 32.600 0.048 0.000 1.730 209 M HN 0.713 nan 8.290 nan 0.000 0.483 210 K N 2.678 123.120 120.400 0.070 0.000 2.234 210 K HA 0.636 4.957 4.320 0.001 0.000 0.282 210 K C -1.158 175.467 176.600 0.042 0.000 1.039 210 K CA -0.595 55.730 56.287 0.063 0.000 0.928 210 K CB 1.082 33.628 32.500 0.076 0.000 1.039 210 K HN 0.703 nan 8.250 nan 0.000 0.470 211 V N 0.526 120.458 119.914 0.029 0.000 2.823 211 V HA 0.876 4.996 4.120 0.001 0.000 0.312 211 V C 0.090 176.191 176.094 0.011 0.000 1.072 211 V CA 0.009 62.320 62.300 0.017 0.000 0.937 211 V CB 0.773 32.603 31.823 0.011 0.000 1.013 211 V HN 1.095 nan 8.190 nan 0.000 0.430 212 G N 1.948 110.753 108.800 0.009 0.000 2.829 212 G HA2 0.362 4.322 3.960 0.001 0.000 0.628 212 G HA3 0.362 4.322 3.960 0.001 0.000 0.628 212 G C 0.148 175.052 174.900 0.008 0.000 1.412 212 G CA -0.095 45.011 45.100 0.010 0.000 0.864 212 G HN 2.107 nan 8.290 nan 0.000 0.544 213 G N -0.354 108.451 108.800 0.009 0.000 2.504 213 G HA2 0.544 4.504 3.960 0.001 0.000 0.288 213 G HA3 0.544 4.504 3.960 0.001 0.000 0.288 213 G C 0.137 175.031 174.900 -0.009 0.000 1.182 213 G CA -0.240 44.859 45.100 -0.001 0.000 0.894 213 G HN 0.844 nan 8.290 nan 0.000 0.521 214 N N -0.552 118.127 118.700 -0.036 0.000 2.441 214 N HA 0.038 4.778 4.740 0.001 0.000 0.251 214 N C 1.135 176.600 175.510 -0.075 0.000 1.242 214 N CA -0.494 52.509 53.050 -0.079 0.000 0.898 214 N CB 1.384 39.802 38.487 -0.114 0.000 1.100 214 N HN 0.159 nan 8.380 nan 0.000 0.443 215 L N 0.565 121.698 121.223 -0.149 0.000 2.313 215 L HA 0.036 4.376 4.340 0.001 0.000 0.214 215 L C 0.638 177.383 176.870 -0.209 0.000 1.119 215 L CA 1.235 55.991 54.840 -0.139 0.000 0.809 215 L CB -0.631 41.184 42.059 -0.407 0.000 0.933 215 L HN 0.671 nan 8.230 nan 0.000 0.449 216 D N -3.859 116.339 120.400 -0.337 0.000 2.677 216 D HA 0.401 5.041 4.640 0.001 0.000 0.298 216 D C -0.885 175.270 176.300 -0.243 0.000 1.250 216 D CA -0.711 53.113 54.000 -0.292 0.000 0.888 216 D CB 1.117 41.611 40.800 -0.511 0.000 1.397 216 D HN -0.260 nan 8.370 nan 0.000 0.461 217 S N -0.898 114.683 115.700 -0.198 0.000 2.647 217 S HA 0.674 5.144 4.470 0.001 0.000 0.300 217 S C -0.561 173.917 174.600 -0.202 0.000 1.129 217 S CA -0.913 57.175 58.200 -0.187 0.000 1.029 217 S CB 1.231 64.352 63.200 -0.132 0.000 1.007 217 S HN 0.642 nan 8.310 nan 0.000 0.484 218 K N 1.073 121.321 120.400 -0.253 0.000 2.315 218 K HA 0.878 5.198 4.320 0.001 0.000 0.264 218 K C -0.448 175.948 176.600 -0.341 0.000 0.928 218 K CA -1.267 54.860 56.287 -0.267 0.000 0.768 218 K CB 0.789 33.126 32.500 -0.272 0.000 1.477 218 K HN 0.633 nan 8.250 nan 0.000 0.363 219 G N -0.471 108.103 108.800 -0.377 0.000 2.660 219 G HA2 0.541 4.501 3.960 0.001 0.000 0.290 219 G HA3 0.541 4.501 3.960 0.001 0.000 0.290 219 G C -2.063 172.561 174.900 -0.461 0.000 1.432 219 G CA -0.664 44.148 45.100 -0.481 0.000 0.807 219 G HN 0.288 nan 8.290 nan 0.000 0.485 220 Y N -0.384 119.605 120.300 -0.518 0.000 2.334 220 Y HA 0.715 5.265 4.550 0.001 0.000 0.328 220 Y C 0.902 176.473 175.900 -0.547 0.000 1.130 220 Y CA -0.796 56.953 58.100 -0.585 0.000 1.163 220 Y CB 2.077 40.009 38.460 -0.880 0.000 1.207 220 Y HN 0.739 nan 8.280 nan 0.000 0.471 221 G N 1.879 110.733 108.800 0.090 0.000 2.574 221 G HA2 0.632 4.592 3.960 0.001 0.000 0.299 221 G HA3 0.632 4.592 3.960 0.001 0.000 0.299 221 G C -1.349 173.928 174.900 0.629 0.000 1.298 221 G CA -0.975 44.350 45.100 0.376 0.000 0.952 221 G HN 0.559 nan 8.290 nan 0.000 0.477 222 I N 1.321 122.201 120.570 0.516 0.000 2.416 222 I HA 0.420 4.590 4.170 0.001 0.000 0.288 222 I C 0.785 177.002 176.117 0.168 0.000 1.051 222 I CA -0.202 61.270 61.300 0.286 0.000 1.375 222 I CB 1.419 39.508 38.000 0.149 0.000 1.407 222 I HN 0.505 nan 8.210 nan 0.000 0.516 223 A N 5.034 127.858 122.820 0.007 0.000 2.325 223 A HA 0.864 5.184 4.320 0.001 0.000 0.333 223 A C -0.137 177.311 177.584 -0.226 0.000 1.155 223 A CA -0.403 51.469 52.037 -0.276 0.000 0.814 223 A CB 1.222 19.882 19.000 -0.566 0.000 1.206 223 A HN 0.724 nan 8.150 nan 0.000 0.482 224 T N -0.240 114.155 114.554 -0.265 0.000 2.896 224 T HA 0.776 5.126 4.350 0.001 0.000 0.297 224 T C -3.195 171.365 174.700 -0.233 0.000 1.108 224 T CA -1.959 60.018 62.100 -0.203 0.000 1.004 224 T CB 1.762 70.545 68.868 -0.142 0.000 1.159 224 T HN 0.439 nan 8.240 nan 0.000 0.499 225 P HA 0.195 nan 4.420 nan 0.000 0.269 225 P C -0.451 176.745 177.300 -0.173 0.000 1.209 225 P CA -0.437 62.542 63.100 -0.200 0.000 0.776 225 P CB 0.498 32.100 31.700 -0.162 0.000 0.876 226 K N 1.843 122.136 120.400 -0.177 0.000 2.491 226 K HA 0.195 4.515 4.320 0.001 0.000 0.279 226 K C 1.443 177.984 176.600 -0.098 0.000 1.026 226 K CA 1.717 57.923 56.287 -0.135 0.000 1.070 226 K CB -1.219 31.204 32.500 -0.129 0.000 0.887 226 K HN 0.797 nan 8.250 nan 0.000 0.481 227 G N 2.220 110.973 108.800 -0.078 0.000 2.162 227 G HA2 -0.306 3.654 3.960 0.001 0.000 0.260 227 G HA3 -0.306 3.654 3.960 0.001 0.000 0.260 227 G C 0.185 175.050 174.900 -0.058 0.000 0.976 227 G CA 0.487 45.552 45.100 -0.058 0.000 0.655 227 G HN 0.793 nan 8.290 nan 0.000 0.533 228 S N 0.198 115.854 115.700 -0.073 0.000 2.560 228 S HA 0.435 4.905 4.470 0.001 0.000 0.284 228 S C 1.937 176.505 174.600 -0.054 0.000 1.327 228 S CA 0.911 59.067 58.200 -0.073 0.000 1.055 228 S CB 0.772 63.915 63.200 -0.095 0.000 0.868 228 S HN 1.494 nan 8.310 nan 0.000 0.506 229 S N 4.523 120.194 115.700 -0.049 0.000 2.515 229 S HA 0.048 4.518 4.470 0.001 0.000 0.231 229 S C 1.493 176.078 174.600 -0.025 0.000 0.987 229 S CA 0.322 58.504 58.200 -0.031 0.000 0.936 229 S CB -0.408 62.776 63.200 -0.026 0.000 0.766 229 S HN 0.725 nan 8.310 nan 0.000 0.528 230 L N 0.928 122.124 121.223 -0.046 0.000 2.375 230 L HA 0.220 4.560 4.340 0.001 0.000 0.215 230 L C 2.804 179.670 176.870 -0.008 0.000 1.108 230 L CA 0.521 55.340 54.840 -0.034 0.000 0.830 230 L CB -0.989 41.005 42.059 -0.107 0.000 0.959 230 L HN 0.483 nan 8.230 nan 0.000 0.457 231 G N 0.939 109.724 108.800 -0.025 0.000 2.529 231 G HA2 -0.419 3.542 3.960 0.001 0.000 0.219 231 G HA3 -0.419 3.542 3.960 0.001 0.000 0.219 231 G C 1.312 176.220 174.900 0.013 0.000 1.177 231 G CA 1.494 46.586 45.100 -0.013 0.000 0.773 231 G HN 0.392 nan 8.290 nan 0.000 0.573 232 N N 1.159 119.867 118.700 0.013 0.000 2.043 232 N HA -0.021 4.719 4.740 0.001 0.000 0.193 232 N C 2.430 177.960 175.510 0.033 0.000 1.037 232 N CA 2.151 55.213 53.050 0.021 0.000 0.851 232 N CB -0.553 37.944 38.487 0.016 0.000 1.027 232 N HN 0.281 nan 8.380 nan 0.000 0.422 233 A N 0.015 122.861 122.820 0.044 0.000 1.908 233 A HA -0.087 4.234 4.320 0.001 0.000 0.218 233 A C 2.474 180.098 177.584 0.067 0.000 1.181 233 A CA 1.775 53.849 52.037 0.062 0.000 0.627 233 A CB -1.005 18.049 19.000 0.091 0.000 0.818 233 A HN 0.207 nan 8.150 nan 0.000 0.445 234 V N 0.808 120.768 119.914 0.078 0.000 2.343 234 V HA -0.280 3.840 4.120 0.001 0.000 0.247 234 V C 2.451 178.579 176.094 0.056 0.000 1.051 234 V CA 2.385 64.732 62.300 0.078 0.000 1.036 234 V CB -1.134 30.734 31.823 0.075 0.000 0.654 234 V HN 0.775 nan 8.190 nan 0.000 0.451 235 N N 0.343 119.074 118.700 0.052 0.000 2.084 235 N HA -0.153 4.588 4.740 0.001 0.000 0.190 235 N C 1.677 177.208 175.510 0.035 0.000 1.030 235 N CA 1.729 54.811 53.050 0.053 0.000 0.849 235 N CB -0.308 38.207 38.487 0.047 0.000 1.012 235 N HN 0.441 nan 8.380 nan 0.000 0.423 236 L N -0.351 120.886 121.223 0.023 0.000 2.083 236 L HA -0.055 4.285 4.340 0.001 0.000 0.209 236 L C 2.440 179.295 176.870 -0.024 0.000 1.083 236 L CA 1.076 55.919 54.840 0.005 0.000 0.752 236 L CB -0.657 41.407 42.059 0.009 0.000 0.899 236 L HN 0.252 nan 8.230 nan 0.000 0.433 237 A N -0.113 122.691 122.820 -0.026 0.000 1.902 237 A HA -0.145 4.175 4.320 0.001 0.000 0.217 237 A C 2.349 179.873 177.584 -0.100 0.000 1.181 237 A CA 1.710 53.689 52.037 -0.096 0.000 0.623 237 A CB -0.793 18.181 19.000 -0.044 0.000 0.818 237 A HN 0.181 nan 8.150 nan 0.000 0.443 238 V N 0.276 120.179 119.914 -0.018 0.000 2.332 238 V HA -0.275 3.845 4.120 0.001 0.000 0.248 238 V C 2.575 178.681 176.094 0.020 0.000 1.055 238 V CA 2.014 64.331 62.300 0.028 0.000 1.038 238 V CB -0.790 31.099 31.823 0.109 0.000 0.651 238 V HN 0.573 nan 8.190 nan 0.000 0.450 239 L N -0.244 120.984 121.223 0.008 0.000 2.046 239 L HA -0.213 4.128 4.340 0.001 0.000 0.208 239 L C 2.589 179.444 176.870 -0.026 0.000 1.077 239 L CA 2.008 56.850 54.840 0.003 0.000 0.747 239 L CB -0.684 41.376 42.059 0.003 0.000 0.896 239 L HN 0.323 nan 8.230 nan 0.000 0.432 240 K N 0.817 121.175 120.400 -0.070 0.000 2.026 240 K HA -0.177 4.144 4.320 0.001 0.000 0.208 240 K C 2.167 178.700 176.600 -0.112 0.000 1.048 240 K CA 1.314 57.536 56.287 -0.109 0.000 0.929 240 K CB -0.088 32.292 32.500 -0.199 0.000 0.713 240 K HN 0.220 nan 8.250 nan 0.000 0.439 241 L N 0.950 122.091 121.223 -0.137 0.000 2.083 241 L HA -0.196 4.144 4.340 0.001 0.000 0.209 241 L C 2.370 179.236 176.870 -0.007 0.000 1.083 241 L CA 1.305 56.095 54.840 -0.083 0.000 0.752 241 L CB -0.582 41.431 42.059 -0.077 0.000 0.899 241 L HN 0.348 nan 8.230 nan 0.000 0.433 242 N N 0.336 119.045 118.700 0.015 0.000 2.171 242 N HA -0.187 4.554 4.740 0.001 0.000 0.184 242 N C 1.736 177.261 175.510 0.025 0.000 1.021 242 N CA 1.288 54.365 53.050 0.044 0.000 0.854 242 N CB 0.086 38.607 38.487 0.056 0.000 0.994 242 N HN 0.263 nan 8.380 nan 0.000 0.426 243 E N -0.366 119.839 120.200 0.008 0.000 2.204 243 E HA -0.117 4.233 4.350 0.001 0.000 0.194 243 E C 1.598 178.202 176.600 0.008 0.000 0.989 243 E CA 0.682 57.086 56.400 0.005 0.000 0.824 243 E CB 0.007 29.705 29.700 -0.003 0.000 0.756 243 E HN 0.561 nan 8.360 nan 0.000 0.477 244 Q N -0.899 118.904 119.800 0.005 0.000 2.435 244 Q HA 0.026 4.366 4.340 0.001 0.000 0.207 244 Q C 1.160 177.175 176.000 0.024 0.000 0.956 244 Q CA 0.567 56.378 55.803 0.013 0.000 0.917 244 Q CB 0.662 29.408 28.738 0.013 0.000 0.997 244 Q HN 0.403 nan 8.270 nan 0.000 0.497 245 G N 0.701 109.518 108.800 0.029 0.000 2.176 245 G HA2 -0.272 3.688 3.960 0.001 0.000 0.253 245 G HA3 -0.272 3.688 3.960 0.001 0.000 0.253 245 G C 0.591 175.523 174.900 0.053 0.000 0.979 245 G CA 0.261 45.385 45.100 0.041 0.000 0.641 245 G HN 0.352 nan 8.290 nan 0.000 0.530 246 L N 0.634 121.885 121.223 0.047 0.000 2.017 246 L HA 0.077 4.418 4.340 0.001 0.000 0.208 246 L C 2.799 179.712 176.870 0.071 0.000 1.073 246 L CA 2.616 57.486 54.840 0.049 0.000 0.745 246 L CB -0.889 41.190 42.059 0.033 0.000 0.894 246 L HN 0.483 nan 8.230 nan 0.000 0.432 247 L N -0.379 120.899 121.223 0.092 0.000 2.079 247 L HA -0.246 4.095 4.340 0.001 0.000 0.210 247 L C 2.326 179.327 176.870 0.219 0.000 1.081 247 L CA 1.384 56.329 54.840 0.175 0.000 0.752 247 L CB -0.729 41.460 42.059 0.216 0.000 0.896 247 L HN 0.296 nan 8.230 nan 0.000 0.433 248 D N 0.042 120.529 120.400 0.144 0.000 2.149 248 D HA -0.174 4.467 4.640 0.001 0.000 0.201 248 D C 2.112 178.500 176.300 0.146 0.000 0.972 248 D CA 1.016 55.093 54.000 0.128 0.000 0.835 248 D CB 0.072 40.921 40.800 0.082 0.000 0.966 248 D HN 0.273 nan 8.370 nan 0.000 0.476 249 K N 0.826 121.300 120.400 0.124 0.000 2.057 249 K HA -0.077 4.244 4.320 0.001 0.000 0.207 249 K C 2.307 179.004 176.600 0.162 0.000 1.049 249 K CA 0.637 56.992 56.287 0.114 0.000 0.931 249 K CB -0.074 32.472 32.500 0.077 0.000 0.714 249 K HN 0.070 nan 8.250 nan 0.000 0.440 250 L N 0.787 122.131 121.223 0.202 0.000 2.083 250 L HA -0.181 4.159 4.340 0.001 0.000 0.209 250 L C 2.547 179.780 176.870 0.605 0.000 1.083 250 L CA 1.104 56.138 54.840 0.323 0.000 0.752 250 L CB -0.433 41.675 42.059 0.082 0.000 0.899 250 L HN 0.180 nan 8.230 nan 0.000 0.433 251 K N 1.011 121.726 120.400 0.525 0.000 2.002 251 K HA -0.175 4.145 4.320 0.001 0.000 0.209 251 K C 1.656 178.486 176.600 0.384 0.000 1.048 251 K CA 1.874 58.384 56.287 0.371 0.000 0.930 251 K CB -0.306 32.230 32.500 0.060 0.000 0.714 251 K HN 0.302 nan 8.250 nan 0.000 0.438 252 N N -0.051 118.828 118.700 0.297 0.000 2.120 252 N HA -0.163 4.577 4.740 0.001 0.000 0.188 252 N C 1.645 177.295 175.510 0.232 0.000 1.024 252 N CA 1.093 54.325 53.050 0.303 0.000 0.852 252 N CB -0.122 38.499 38.487 0.224 0.000 1.003 252 N HN 0.224 nan 8.380 nan 0.000 0.424 253 K N 0.333 120.820 120.400 0.144 0.000 2.063 253 K HA -0.166 4.154 4.320 0.001 0.000 0.208 253 K C 0.942 177.400 176.600 -0.236 0.000 1.048 253 K CA 1.430 57.652 56.287 -0.108 0.000 0.928 253 K CB -0.066 32.283 32.500 -0.252 0.000 0.713 253 K HN 0.305 nan 8.250 nan 0.000 0.442 254 W N -1.365 120.093 121.300 0.264 0.000 3.114 254 W HA 0.132 4.792 4.660 0.000 0.000 0.279 254 W C 1.743 178.290 176.519 0.045 0.000 1.277 254 W CA -0.833 56.596 57.345 0.140 0.000 1.630 254 W CB 0.189 29.702 29.460 0.088 0.000 1.087 254 W HN 0.166 nan 8.180 nan 0.000 0.637 255 W N -2.149 119.172 121.300 0.035 0.000 2.850 255 W HA 0.014 4.674 4.660 0.001 0.000 0.260 255 W C 1.090 177.316 176.519 -0.488 0.000 1.129 255 W CA 0.757 57.927 57.345 -0.291 0.000 1.587 255 W CB -0.433 28.570 29.460 -0.763 0.000 1.041 255 W HN -0.124 nan 8.180 nan 0.000 0.614 256 Y N -0.402 120.107 120.300 0.347 0.000 2.483 256 Y HA 0.092 4.642 4.550 0.000 0.000 0.258 256 Y C 1.870 177.833 175.900 0.105 0.000 1.083 256 Y CA -0.063 58.151 58.100 0.190 0.000 1.283 256 Y CB -0.785 37.774 38.460 0.165 0.000 1.178 256 Y HN -0.227 nan 8.280 nan 0.000 0.515 257 D N 0.779 121.292 120.400 0.188 0.000 2.178 257 D HA -0.137 4.503 4.640 0.001 0.000 0.202 257 D C 1.515 177.840 176.300 0.042 0.000 0.974 257 D CA 1.269 55.322 54.000 0.087 0.000 0.841 257 D CB 0.108 40.919 40.800 0.019 0.000 0.953 257 D HN 0.267 nan 8.370 nan 0.000 0.478 258 K N 0.737 121.155 120.400 0.030 0.000 2.387 258 K HA 0.166 4.487 4.320 0.001 0.000 0.198 258 K C 0.611 177.227 176.600 0.027 0.000 1.022 258 K CA -0.235 56.060 56.287 0.013 0.000 1.128 258 K CB 0.459 32.959 32.500 0.000 0.000 0.853 258 K HN -0.081 nan 8.250 nan 0.000 0.523 259 G N 1.935 110.769 108.800 0.057 0.000 2.368 259 G HA2 -0.143 3.817 3.960 0.001 0.000 0.233 259 G HA3 -0.143 3.817 3.960 0.001 0.000 0.233 259 G C 0.064 174.979 174.900 0.023 0.000 1.267 259 G CA -0.105 45.023 45.100 0.048 0.000 0.873 259 G HN 0.575 nan 8.290 nan 0.000 0.539 260 E N 0.359 120.556 120.200 -0.005 0.000 2.734 260 E HA 0.264 4.615 4.350 0.001 0.000 0.211 260 E C 0.121 176.722 176.600 0.001 0.000 0.991 260 E CA -0.571 55.827 56.400 -0.003 0.000 1.065 260 E CB 0.045 29.736 29.700 -0.016 0.000 1.047 260 E HN 0.315 nan 8.360 nan 0.000 0.470 261 c N 0.000 118.608 118.600 0.013 0.000 2.653 261 c HA 0.000 4.570 4.570 0.001 0.000 0.325 261 c CA 0.000 56.339 56.329 0.017 0.000 1.963 261 c CB 0.000 42.520 42.510 0.017 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568