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 2uzn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXXPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFXXXXXXXX XXVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.205 55.300 -0.159 0.000 0.988 1 M CB 0.000 32.248 32.600 -0.587 0.000 1.302 2 E N 0.441 120.601 120.200 -0.068 0.000 2.347 2 E HA -0.110 4.240 4.350 0.001 0.000 0.196 2 E C 0.499 177.012 176.600 -0.146 0.000 1.008 2 E CA 1.720 58.071 56.400 -0.082 0.000 0.852 2 E CB -0.449 29.209 29.700 -0.070 0.000 0.783 2 E HN 0.834 nan 8.360 nan 0.000 0.505 3 N N 0.109 118.641 118.700 -0.280 0.000 2.362 3 N HA 0.152 4.893 4.740 0.001 0.000 0.211 3 N C -1.373 173.652 175.510 -0.807 0.000 1.170 3 N CA 0.206 52.935 53.050 -0.534 0.000 0.828 3 N CB -0.022 38.051 38.487 -0.691 0.000 1.034 3 N HN 0.058 nan 8.380 nan 0.000 0.475 4 F N 0.085 119.970 119.950 -0.109 0.000 2.574 4 F HA 0.292 4.820 4.527 0.001 0.000 0.313 4 F C -0.187 175.550 175.800 -0.106 0.000 1.130 4 F CA -1.170 56.767 58.000 -0.105 0.000 0.936 4 F CB 1.651 40.576 39.000 -0.125 0.000 1.219 4 F HN -0.141 nan 8.300 nan 0.000 0.445 5 Q N 2.859 122.713 119.800 0.090 0.000 2.314 5 Q HA 0.546 4.887 4.340 0.001 0.000 0.259 5 Q C -0.655 175.358 176.000 0.021 0.000 0.951 5 Q CA -0.671 55.146 55.803 0.023 0.000 0.909 5 Q CB 1.537 30.275 28.738 0.000 0.000 1.236 5 Q HN 0.801 nan 8.270 nan 0.000 0.444 6 K N 3.335 123.721 120.400 -0.025 0.000 2.349 6 K HA 0.240 4.561 4.320 0.001 0.000 0.289 6 K C 0.326 176.936 176.600 0.016 0.000 1.064 6 K CA -0.183 56.083 56.287 -0.036 0.000 0.947 6 K CB 0.913 33.297 32.500 -0.193 0.000 1.007 6 K HN 0.610 nan 8.250 nan 0.000 0.478 7 V N 1.169 121.104 119.914 0.035 0.000 2.951 7 V HA 0.089 4.209 4.120 0.001 0.000 0.255 7 V C 0.690 176.822 176.094 0.062 0.000 1.088 7 V CA 1.363 63.678 62.300 0.024 0.000 1.109 7 V CB -0.666 31.142 31.823 -0.026 0.000 0.724 7 V HN 1.014 nan 8.190 nan 0.000 0.471 8 E N 0.500 120.779 120.200 0.132 0.000 2.972 8 E HA 0.138 4.489 4.350 0.001 0.000 0.311 8 E C -1.535 175.171 176.600 0.178 0.000 1.132 8 E CA -0.743 55.737 56.400 0.134 0.000 0.912 8 E CB 0.835 30.580 29.700 0.075 0.000 1.174 8 E HN 0.275 nan 8.360 nan 0.000 0.462 9 K N 4.939 125.402 120.400 0.105 0.000 2.310 9 K HA 0.279 4.600 4.320 0.001 0.000 0.290 9 K C 0.938 177.475 176.600 -0.105 0.000 1.077 9 K CA 0.012 56.205 56.287 -0.156 0.000 0.922 9 K CB -0.055 32.298 32.500 -0.245 0.000 1.057 9 K HN 0.553 nan 8.250 nan 0.000 0.479 10 I N -1.274 119.233 120.570 -0.106 0.000 3.976 10 I HA 0.433 4.603 4.170 0.001 0.000 0.337 10 I C 0.319 176.413 176.117 -0.038 0.000 1.359 10 I CA -0.434 60.861 61.300 -0.009 0.000 1.098 10 I CB 0.294 38.353 38.000 0.099 0.000 1.027 10 I HN 0.635 nan 8.210 nan 0.000 0.394 11 G N 0.651 109.389 108.800 -0.104 0.000 2.317 11 G HA2 0.409 4.370 3.960 0.001 0.000 0.293 11 G HA3 0.409 4.370 3.960 0.001 0.000 0.293 11 G C -1.917 172.910 174.900 -0.120 0.000 1.287 11 G CA -0.631 44.416 45.100 -0.087 0.000 0.850 11 G HN 0.258 nan 8.290 nan 0.000 0.515 12 E N -1.881 118.269 120.200 -0.084 0.000 2.390 12 E HA 0.605 4.956 4.350 0.001 0.000 0.280 12 E C -0.123 176.434 176.600 -0.073 0.000 0.992 12 E CA -0.234 56.118 56.400 -0.081 0.000 0.790 12 E CB 2.464 32.116 29.700 -0.080 0.000 1.248 12 E HN 1.095 nan 8.360 nan 0.000 0.447 13 G N -0.896 107.856 108.800 -0.080 0.000 2.911 13 G HA2 0.384 4.344 3.960 0.001 0.000 0.299 13 G HA3 0.384 4.344 3.960 0.001 0.000 0.299 13 G C 0.238 175.030 174.900 -0.179 0.000 1.283 13 G CA 0.142 45.158 45.100 -0.139 0.000 0.805 13 G HN 0.496 nan 8.290 nan 0.000 0.548 14 T N -2.503 111.857 114.554 -0.322 0.000 3.023 14 T HA 0.109 4.460 4.350 0.001 0.000 0.249 14 T C 1.724 176.290 174.700 -0.224 0.000 1.050 14 T CA 0.910 62.847 62.100 -0.271 0.000 1.088 14 T CB -0.250 68.440 68.868 -0.297 0.000 0.946 14 T HN 0.332 nan 8.240 nan 0.000 0.480 15 Y N 2.852 123.106 120.300 -0.078 0.000 2.163 15 Y HA 0.430 4.981 4.550 0.001 0.000 0.288 15 Y C 1.785 177.590 175.900 -0.159 0.000 1.136 15 Y CA 0.313 58.306 58.100 -0.179 0.000 1.147 15 Y CB -0.829 37.559 38.460 -0.120 0.000 0.987 15 Y HN 0.591 nan 8.280 nan 0.000 0.509 16 G N -1.378 107.461 108.800 0.065 0.000 2.341 16 G HA2 0.367 4.327 3.960 0.001 0.000 0.299 16 G HA3 0.367 4.327 3.960 0.001 0.000 0.299 16 G C -1.980 172.945 174.900 0.042 0.000 1.274 16 G CA -0.325 44.795 45.100 0.034 0.000 0.853 16 G HN 0.048 nan 8.290 nan 0.000 0.493 17 V N -0.301 119.647 119.914 0.057 0.000 2.612 17 V HA 0.767 4.888 4.120 0.001 0.000 0.301 17 V C -0.357 175.760 176.094 0.039 0.000 1.046 17 V CA -0.562 61.742 62.300 0.006 0.000 0.946 17 V CB 1.555 33.365 31.823 -0.021 0.000 1.003 17 V HN 0.851 nan 8.190 nan 0.000 0.459 18 V N 6.674 126.532 119.914 -0.093 0.000 2.459 18 V HA 0.566 4.686 4.120 0.001 0.000 0.295 18 V C -1.128 174.859 176.094 -0.177 0.000 1.029 18 V CA -0.628 61.668 62.300 -0.007 0.000 0.874 18 V CB 1.370 33.201 31.823 0.012 0.000 0.985 18 V HN 0.845 nan 8.190 nan 0.000 0.438 19 Y N 1.856 122.201 120.300 0.074 0.000 2.442 19 Y HA 0.477 5.027 4.550 0.001 0.000 0.344 19 Y C 0.240 176.165 175.900 0.042 0.000 0.976 19 Y CA -0.809 57.321 58.100 0.050 0.000 1.040 19 Y CB 2.084 40.561 38.460 0.027 0.000 1.228 19 Y HN 0.527 nan 8.280 nan 0.000 0.451 20 K N 2.017 122.520 120.400 0.173 0.000 2.295 20 K HA 0.744 5.065 4.320 0.001 0.000 0.270 20 K C -1.002 175.603 176.600 0.008 0.000 1.011 20 K CA -0.093 56.202 56.287 0.013 0.000 0.953 20 K CB 0.454 32.890 32.500 -0.107 0.000 0.956 20 K HN 0.807 nan 8.250 nan 0.000 0.477 21 A N 3.676 126.456 122.820 -0.068 0.000 2.566 21 A HA 0.396 4.716 4.320 0.001 0.000 0.297 21 A C -1.488 176.102 177.584 0.010 0.000 1.059 21 A CA -0.783 51.250 52.037 -0.006 0.000 0.691 21 A CB 1.389 20.382 19.000 -0.012 0.000 1.282 21 A HN 0.805 nan 8.150 nan 0.000 0.401 22 R N 1.851 122.383 120.500 0.053 0.000 2.343 22 R HA 0.308 4.649 4.340 0.001 0.000 0.320 22 R C -0.607 175.753 176.300 0.100 0.000 0.956 22 R CA -0.636 55.493 56.100 0.048 0.000 0.836 22 R CB 0.730 31.026 30.300 -0.006 0.000 1.151 22 R HN 0.752 nan 8.270 nan 0.000 0.450 23 N N 4.476 123.238 118.700 0.103 0.000 2.406 23 N HA -0.045 4.696 4.740 0.001 0.000 0.274 23 N C 0.422 175.864 175.510 -0.113 0.000 1.249 23 N CA 0.328 53.362 53.050 -0.026 0.000 0.951 23 N CB 0.762 39.258 38.487 0.016 0.000 1.241 23 N HN 0.570 nan 8.380 nan 0.000 0.485 24 K N 3.172 123.467 120.400 -0.175 0.000 2.127 24 K HA -0.208 4.113 4.320 0.001 0.000 0.212 24 K C 1.434 177.959 176.600 -0.125 0.000 1.050 24 K CA 1.467 57.670 56.287 -0.140 0.000 0.929 24 K CB -0.268 32.133 32.500 -0.165 0.000 0.715 24 K HN 0.529 nan 8.250 nan 0.000 0.457 25 L N 0.248 121.374 121.223 -0.160 0.000 1.947 25 L HA -0.131 4.210 4.340 0.001 0.000 0.211 25 L C 2.825 179.651 176.870 -0.073 0.000 1.098 25 L CA 1.886 56.658 54.840 -0.113 0.000 0.767 25 L CB -1.554 40.430 42.059 -0.125 0.000 0.891 25 L HN 0.237 nan 8.230 nan 0.000 0.436 26 T N -2.235 112.281 114.554 -0.064 0.000 2.929 26 T HA -0.003 4.347 4.350 0.001 0.000 0.271 26 T C 1.619 176.308 174.700 -0.018 0.000 1.085 26 T CA 1.006 63.088 62.100 -0.030 0.000 1.125 26 T CB -0.334 68.528 68.868 -0.009 0.000 0.874 26 T HN 0.707 nan 8.240 nan 0.000 0.494 27 G N 1.182 109.969 108.800 -0.023 0.000 2.284 27 G HA2 -0.302 3.659 3.960 0.001 0.000 0.261 27 G HA3 -0.302 3.659 3.960 0.001 0.000 0.261 27 G C -0.049 174.853 174.900 0.003 0.000 0.997 27 G CA 0.285 45.378 45.100 -0.012 0.000 0.621 27 G HN 0.719 nan 8.290 nan 0.000 0.534 28 E N 0.104 120.314 120.200 0.018 0.000 2.534 28 E HA 0.277 4.628 4.350 0.001 0.000 0.264 28 E C 0.346 176.960 176.600 0.024 0.000 0.981 28 E CA 0.426 56.847 56.400 0.034 0.000 0.948 28 E CB 0.901 30.637 29.700 0.060 0.000 0.934 28 E HN 0.216 nan 8.360 nan 0.000 0.459 29 V N 4.191 124.101 119.914 -0.006 0.000 2.394 29 V HA 0.317 4.438 4.120 0.001 0.000 0.282 29 V C 0.217 176.287 176.094 -0.040 0.000 1.031 29 V CA -0.422 61.814 62.300 -0.107 0.000 0.881 29 V CB 1.002 32.662 31.823 -0.271 0.000 0.982 29 V HN 0.495 nan 8.190 nan 0.000 0.451 30 V N 1.956 121.848 119.914 -0.036 0.000 3.141 30 V HA 1.034 5.155 4.120 0.001 0.000 0.312 30 V C -0.191 175.977 176.094 0.123 0.000 1.157 30 V CA -1.092 61.264 62.300 0.092 0.000 1.041 30 V CB 2.042 33.916 31.823 0.085 0.000 1.071 30 V HN 1.004 nan 8.190 nan 0.000 0.441 31 A N 2.269 125.237 122.820 0.246 0.000 2.288 31 A HA 0.801 5.122 4.320 0.001 0.000 0.320 31 A C -0.668 177.032 177.584 0.195 0.000 1.217 31 A CA -0.597 51.600 52.037 0.267 0.000 0.840 31 A CB 0.773 19.975 19.000 0.337 0.000 1.179 31 A HN 0.948 nan 8.150 nan 0.000 0.504 32 L N 3.233 124.531 121.223 0.125 0.000 2.262 32 L HA 0.314 4.654 4.340 0.001 0.000 0.288 32 L C -0.025 176.978 176.870 0.222 0.000 1.035 32 L CA -0.305 54.580 54.840 0.075 0.000 0.820 32 L CB 1.225 43.249 42.059 -0.059 0.000 1.204 32 L HN 0.687 nan 8.230 nan 0.000 0.424 33 K N 4.873 125.420 120.400 0.245 0.000 2.253 33 K HA 0.266 4.587 4.320 0.001 0.000 0.277 33 K C -0.520 176.208 176.600 0.213 0.000 1.053 33 K CA -0.550 55.889 56.287 0.253 0.000 0.892 33 K CB 1.246 33.931 32.500 0.308 0.000 1.102 33 K HN 0.424 nan 8.250 nan 0.000 0.469 34 K N 4.515 125.044 120.400 0.216 0.000 2.284 34 K HA 0.274 4.595 4.320 0.001 0.000 0.287 34 K C 0.063 176.655 176.600 -0.013 0.000 1.081 34 K CA -0.127 56.212 56.287 0.088 0.000 0.910 34 K CB 0.620 33.239 32.500 0.199 0.000 1.088 34 K HN 0.403 nan 8.250 nan 0.000 0.478 46 S N -1.893 113.815 115.700 0.013 0.000 3.369 46 S HA 0.021 4.491 4.470 0.001 0.000 0.251 46 S C 1.415 176.012 174.600 -0.004 0.000 1.093 46 S CA 0.981 59.186 58.200 0.009 0.000 0.952 46 S CB -0.511 62.705 63.200 0.026 0.000 0.965 46 S HN 0.282 nan 8.310 nan 0.000 0.436 47 T N 0.418 114.971 114.554 -0.001 0.000 3.065 47 T HA 0.543 4.893 4.350 0.001 0.000 0.252 47 T C 1.875 176.554 174.700 -0.035 0.000 1.099 47 T CA 0.679 62.771 62.100 -0.013 0.000 1.063 47 T CB -0.034 68.829 68.868 -0.007 0.000 0.948 47 T HN 0.606 nan 8.240 nan 0.000 0.506 48 A N 2.027 124.833 122.820 -0.023 0.000 1.908 48 A HA 0.057 4.377 4.320 0.001 0.000 0.218 48 A C 2.176 179.712 177.584 -0.079 0.000 1.181 48 A CA 1.360 53.369 52.037 -0.046 0.000 0.627 48 A CB -0.797 18.252 19.000 0.083 0.000 0.818 48 A HN 0.565 nan 8.150 nan 0.000 0.445 49 I N -0.659 119.867 120.570 -0.074 0.000 2.202 49 I HA -0.252 3.918 4.170 0.001 0.000 0.242 49 I C 2.622 178.704 176.117 -0.058 0.000 1.091 49 I CA 1.527 62.775 61.300 -0.087 0.000 1.368 49 I CB -0.360 37.574 38.000 -0.111 0.000 1.058 49 I HN 0.224 nan 8.210 nan 0.000 0.410 50 R N 0.306 120.781 120.500 -0.042 0.000 2.152 50 R HA -0.181 4.159 4.340 0.001 0.000 0.232 50 R C 2.115 178.389 176.300 -0.043 0.000 1.117 50 R CA 1.196 57.278 56.100 -0.030 0.000 0.981 50 R CB -0.298 29.992 30.300 -0.018 0.000 0.870 50 R HN 0.283 nan 8.270 nan 0.000 0.451 51 E N 1.117 121.276 120.200 -0.069 0.000 2.170 51 E HA -0.023 4.328 4.350 0.001 0.000 0.191 51 E C 1.638 178.172 176.600 -0.110 0.000 0.981 51 E CA 0.845 57.190 56.400 -0.093 0.000 0.830 51 E CB 0.047 29.669 29.700 -0.131 0.000 0.775 51 E HN 0.249 nan 8.360 nan 0.000 0.470 52 I N -0.206 120.292 120.570 -0.120 0.000 2.277 52 I HA -0.173 3.998 4.170 0.001 0.000 0.243 52 I C 2.115 178.196 176.117 -0.059 0.000 1.094 52 I CA 0.858 62.093 61.300 -0.108 0.000 1.393 52 I CB -0.061 37.875 38.000 -0.107 0.000 1.078 52 I HN 0.014 nan 8.210 nan 0.000 0.417 53 S N 0.616 116.288 115.700 -0.046 0.000 2.399 53 S HA -0.119 4.352 4.470 0.001 0.000 0.231 53 S C 1.954 176.546 174.600 -0.013 0.000 1.022 53 S CA 1.097 59.282 58.200 -0.025 0.000 0.983 53 S CB -0.290 62.901 63.200 -0.014 0.000 0.803 53 S HN 0.332 nan 8.310 nan 0.000 0.480 54 L N 0.847 122.062 121.223 -0.015 0.000 2.275 54 L HA 0.014 4.355 4.340 0.001 0.000 0.215 54 L C 1.721 178.595 176.870 0.006 0.000 1.119 54 L CA 0.724 55.563 54.840 -0.001 0.000 0.790 54 L CB -0.219 41.839 42.059 -0.002 0.000 0.919 54 L HN 0.317 nan 8.230 nan 0.000 0.443 55 L N -0.864 120.359 121.223 -0.000 0.000 2.240 55 L HA -0.156 4.185 4.340 0.001 0.000 0.211 55 L C 2.311 179.202 176.870 0.035 0.000 1.106 55 L CA 0.664 55.518 54.840 0.023 0.000 0.793 55 L CB -0.416 41.661 42.059 0.030 0.000 0.927 55 L HN 0.154 nan 8.230 nan 0.000 0.446 56 K N 0.775 121.184 120.400 0.016 0.000 2.520 56 K HA -0.180 4.141 4.320 0.001 0.000 0.197 56 K C 1.205 177.821 176.600 0.026 0.000 1.043 56 K CA 1.124 57.419 56.287 0.013 0.000 0.944 56 K CB 0.178 32.674 32.500 -0.007 0.000 0.770 56 K HN 0.316 nan 8.250 nan 0.000 0.480 57 E N -0.164 120.056 120.200 0.033 0.000 2.526 57 E HA 0.062 4.413 4.350 0.001 0.000 0.208 57 E C -0.859 175.781 176.600 0.067 0.000 0.997 57 E CA -0.224 56.203 56.400 0.046 0.000 0.961 57 E CB 0.592 30.319 29.700 0.045 0.000 1.030 57 E HN 0.076 nan 8.360 nan 0.000 0.483 58 L N 1.994 123.254 121.223 0.061 0.000 2.352 58 L HA 0.320 4.661 4.340 0.001 0.000 0.272 58 L C -1.152 175.800 176.870 0.136 0.000 1.109 58 L CA 0.103 55.006 54.840 0.104 0.000 0.952 58 L CB -0.087 41.992 42.059 0.033 0.000 1.314 58 L HN -0.102 nan 8.230 nan 0.000 0.427 59 N N 2.569 121.334 118.700 0.108 0.000 2.362 59 N HA 0.565 5.305 4.740 0.001 0.000 0.298 59 N C -1.426 173.915 175.510 -0.282 0.000 1.048 59 N CA -0.796 52.231 53.050 -0.039 0.000 0.858 59 N CB 1.174 39.640 38.487 -0.035 0.000 1.218 59 N HN 0.541 nan 8.380 nan 0.000 0.488 60 H N 0.827 119.649 119.070 -0.412 0.000 3.112 60 H HA 0.213 4.769 4.556 0.001 0.000 0.347 60 H C -2.269 172.869 175.328 -0.317 0.000 1.188 60 H CA -1.365 54.336 56.048 -0.580 0.000 1.240 60 H CB 1.755 31.019 29.762 -0.829 0.000 1.920 60 H HN 0.308 nan 8.280 nan 0.000 0.535 61 P HA -0.100 nan 4.420 nan 0.000 0.220 61 P C -0.071 177.145 177.300 -0.140 0.000 1.144 61 P CA 1.369 64.258 63.100 -0.351 0.000 0.800 61 P CB 0.218 31.669 31.700 -0.414 0.000 0.772 62 N N -1.367 117.406 118.700 0.122 0.000 2.203 62 N HA 0.194 4.935 4.740 0.001 0.000 0.207 62 N C 0.046 175.552 175.510 -0.007 0.000 1.130 62 N CA -0.210 52.905 53.050 0.108 0.000 0.861 62 N CB 0.270 38.836 38.487 0.131 0.000 1.005 62 N HN 0.119 nan 8.380 nan 0.000 0.507 63 I N 1.169 121.725 120.570 -0.024 0.000 2.354 63 I HA 0.203 4.373 4.170 0.001 0.000 0.292 63 I C -0.071 176.028 176.117 -0.029 0.000 0.989 63 I CA -0.988 60.262 61.300 -0.084 0.000 1.188 63 I CB 1.961 39.874 38.000 -0.144 0.000 1.342 63 I HN -0.244 nan 8.210 nan 0.000 0.457 64 V N 6.549 126.449 119.914 -0.024 0.000 2.509 64 V HA -0.079 4.042 4.120 0.001 0.000 0.297 64 V C 0.702 176.864 176.094 0.112 0.000 1.014 64 V CA 0.031 62.330 62.300 -0.002 0.000 1.127 64 V CB 0.166 31.928 31.823 -0.101 0.000 0.925 64 V HN 0.659 nan 8.190 nan 0.000 0.480 65 K N 4.981 125.461 120.400 0.134 0.000 2.383 65 K HA 0.162 4.482 4.320 0.001 0.000 0.286 65 K C -0.302 176.481 176.600 0.304 0.000 1.051 65 K CA -0.709 55.674 56.287 0.160 0.000 0.974 65 K CB 0.455 33.004 32.500 0.083 0.000 0.968 65 K HN 0.527 nan 8.250 nan 0.000 0.475 66 L N 6.877 128.258 121.223 0.263 0.000 2.485 66 L HA 0.057 4.398 4.340 0.001 0.000 0.279 66 L C 0.427 177.256 176.870 -0.069 0.000 1.124 66 L CA 0.559 55.377 54.840 -0.037 0.000 0.888 66 L CB 0.205 42.217 42.059 -0.078 0.000 1.217 66 L HN 0.853 nan 8.230 nan 0.000 0.464 67 L N 3.304 124.468 121.223 -0.099 0.000 2.179 67 L HA 0.182 4.523 4.340 0.001 0.000 0.208 67 L C 0.164 177.009 176.870 -0.042 0.000 1.096 67 L CA 0.604 55.425 54.840 -0.030 0.000 0.779 67 L CB -0.089 41.978 42.059 0.014 0.000 0.922 67 L HN 0.651 nan 8.230 nan 0.000 0.443 68 D N -1.821 118.518 120.400 -0.101 0.000 2.722 68 D HA 0.212 4.853 4.640 0.001 0.000 0.231 68 D C -1.680 174.566 176.300 -0.090 0.000 1.218 68 D CA -0.161 53.809 54.000 -0.051 0.000 0.753 68 D CB 3.156 43.973 40.800 0.027 0.000 1.471 68 D HN -0.296 nan 8.370 nan 0.000 0.455 69 V N 2.323 122.217 119.914 -0.033 0.000 2.487 69 V HA 0.658 4.779 4.120 0.001 0.000 0.298 69 V C -1.005 175.135 176.094 0.077 0.000 1.028 69 V CA -0.337 61.959 62.300 -0.008 0.000 0.860 69 V CB 1.220 33.026 31.823 -0.028 0.000 0.991 69 V HN 0.454 nan 8.190 nan 0.000 0.427 70 I N 6.962 127.623 120.570 0.153 0.000 2.382 70 I HA 0.439 4.609 4.170 0.001 0.000 0.286 70 I C -0.944 175.373 176.117 0.333 0.000 1.002 70 I CA -0.638 60.805 61.300 0.237 0.000 1.135 70 I CB 1.463 39.617 38.000 0.256 0.000 1.288 70 I HN 0.687 nan 8.210 nan 0.000 0.448 71 H N 5.552 124.703 119.070 0.135 0.000 2.623 71 H HA 0.599 5.156 4.556 0.001 0.000 0.299 71 H C -0.688 174.707 175.328 0.112 0.000 1.052 71 H CA -0.499 55.610 56.048 0.102 0.000 1.231 71 H CB 0.853 30.650 29.762 0.059 0.000 1.389 71 H HN 0.728 nan 8.280 nan 0.000 0.469 72 T N 1.098 115.734 114.554 0.137 0.000 2.889 72 T HA 0.327 4.677 4.350 0.001 0.000 0.315 72 T C 0.113 174.839 174.700 0.042 0.000 1.291 72 T CA -0.871 61.251 62.100 0.037 0.000 1.028 72 T CB 1.663 70.615 68.868 0.139 0.000 1.235 72 T HN 0.403 nan 8.240 nan 0.000 0.491 73 E N 0.875 121.073 120.200 -0.004 0.000 2.805 73 E HA -0.250 4.100 4.350 0.001 0.000 0.266 73 E C 0.121 176.733 176.600 0.020 0.000 1.092 73 E CA 1.300 57.712 56.400 0.020 0.000 0.781 73 E CB -2.049 27.691 29.700 0.068 0.000 1.379 73 E HN 0.880 nan 8.360 nan 0.000 0.433 74 N N -1.330 117.375 118.700 0.009 0.000 2.708 74 N HA -0.246 4.495 4.740 0.001 0.000 0.249 74 N C -0.767 174.781 175.510 0.062 0.000 1.097 74 N CA 1.839 54.937 53.050 0.080 0.000 0.710 74 N CB -0.613 37.906 38.487 0.053 0.000 1.032 74 N HN 0.421 nan 8.380 nan 0.000 0.551 75 K N -0.269 120.155 120.400 0.041 0.000 2.259 75 K HA 0.666 4.986 4.320 0.001 0.000 0.249 75 K C -0.751 175.747 176.600 -0.170 0.000 0.942 75 K CA -0.946 55.270 56.287 -0.117 0.000 0.816 75 K CB 2.044 34.444 32.500 -0.168 0.000 1.155 75 K HN -0.010 nan 8.250 nan 0.000 0.428 76 L N 2.166 123.169 121.223 -0.367 0.000 2.354 76 L HA 0.542 4.882 4.340 0.001 0.000 0.269 76 L C -1.814 174.732 176.870 -0.541 0.000 1.005 76 L CA -0.439 54.245 54.840 -0.261 0.000 0.819 76 L CB 1.226 43.211 42.059 -0.123 0.000 1.311 76 L HN 0.528 nan 8.230 nan 0.000 0.423 77 Y N 4.139 124.462 120.300 0.038 0.000 2.433 77 Y HA 0.625 5.175 4.550 0.001 0.000 0.337 77 Y C -1.014 174.854 175.900 -0.054 0.000 1.026 77 Y CA -0.819 57.279 58.100 -0.003 0.000 1.037 77 Y CB 1.724 40.166 38.460 -0.030 0.000 1.245 77 Y HN 0.310 nan 8.280 nan 0.000 0.443 78 L N 4.143 125.399 121.223 0.054 0.000 2.319 78 L HA 0.648 4.989 4.340 0.001 0.000 0.281 78 L C -0.920 175.791 176.870 -0.266 0.000 1.005 78 L CA -1.168 53.562 54.840 -0.183 0.000 0.828 78 L CB 1.424 43.325 42.059 -0.262 0.000 1.227 78 L HN 0.330 nan 8.230 nan 0.000 0.415 79 V N 2.991 122.721 119.914 -0.306 0.000 2.368 79 V HA 0.342 4.463 4.120 0.001 0.000 0.266 79 V C -0.060 175.853 176.094 -0.301 0.000 1.045 79 V CA -0.105 62.054 62.300 -0.235 0.000 0.899 79 V CB 0.199 31.930 31.823 -0.153 0.000 1.006 79 V HN 0.376 nan 8.190 nan 0.000 0.470 80 F N 2.323 122.294 119.950 0.036 0.000 2.450 80 F HA 0.469 4.996 4.527 0.001 0.000 0.328 80 F C 0.913 176.757 175.800 0.073 0.000 1.068 80 F CA -1.104 56.928 58.000 0.052 0.000 1.007 80 F CB 1.034 40.066 39.000 0.054 0.000 1.251 80 F HN 0.647 nan 8.300 nan 0.000 0.492 81 E N 0.892 121.266 120.200 0.291 0.000 2.415 81 E HA 0.084 4.434 4.350 0.001 0.000 0.262 81 E C -1.312 175.421 176.600 0.221 0.000 1.038 81 E CA -0.257 56.267 56.400 0.207 0.000 0.921 81 E CB 0.607 30.388 29.700 0.135 0.000 0.950 81 E HN 0.484 nan 8.360 nan 0.000 0.438 82 F N 3.558 123.525 119.950 0.030 0.000 2.427 82 F HA 0.449 4.976 4.527 0.001 0.000 0.346 82 F C -1.575 174.178 175.800 -0.078 0.000 1.120 82 F CA -0.940 57.040 58.000 -0.033 0.000 1.033 82 F CB 0.720 39.677 39.000 -0.072 0.000 1.126 82 F HN 0.400 nan 8.300 nan 0.000 0.462 83 L N 6.156 126.911 121.223 -0.781 0.000 2.342 83 L HA 0.373 4.714 4.340 0.001 0.000 0.271 83 L C 0.974 177.251 176.870 -0.987 0.000 1.008 83 L CA -0.501 53.961 54.840 -0.629 0.000 0.818 83 L CB 1.895 43.788 42.059 -0.276 0.000 1.296 83 L HN 0.658 nan 8.230 nan 0.000 0.427 84 H N 0.048 118.769 119.070 -0.581 0.000 2.482 84 H HA 0.092 4.648 4.556 0.001 0.000 0.286 84 H C 0.105 175.311 175.328 -0.203 0.000 1.017 84 H CA 0.296 56.119 56.048 -0.374 0.000 1.322 84 H CB 0.929 30.652 29.762 -0.064 0.000 1.426 84 H HN 0.504 nan 8.280 nan 0.000 0.546 85 Q N 1.573 121.336 119.800 -0.061 0.000 2.451 85 Q HA 0.204 4.545 4.340 0.001 0.000 0.281 85 Q C -1.537 174.412 176.000 -0.085 0.000 1.099 85 Q CA -0.964 54.817 55.803 -0.038 0.000 0.806 85 Q CB 2.239 30.972 28.738 -0.009 0.000 1.419 85 Q HN 0.215 nan 8.270 nan 0.000 0.427 86 D N 1.006 121.379 120.400 -0.045 0.000 2.449 86 D HA 0.144 4.785 4.640 0.001 0.000 0.250 86 D C 0.308 176.603 176.300 -0.008 0.000 1.050 86 D CA -0.702 53.263 54.000 -0.058 0.000 1.024 86 D CB 0.621 41.391 40.800 -0.050 0.000 1.218 86 D HN 0.499 nan 8.370 nan 0.000 0.566 87 L N 0.019 121.225 121.223 -0.027 0.000 2.141 87 L HA 0.018 4.359 4.340 0.001 0.000 0.209 87 L C 2.124 179.074 176.870 0.133 0.000 1.094 87 L CA 1.778 56.650 54.840 0.053 0.000 0.763 87 L CB -0.752 41.301 42.059 -0.010 0.000 0.908 87 L HN 0.656 nan 8.230 nan 0.000 0.437 88 K N -0.320 120.126 120.400 0.076 0.000 2.001 88 K HA -0.229 4.092 4.320 0.001 0.000 0.208 88 K C 2.310 178.968 176.600 0.097 0.000 1.048 88 K CA 1.584 57.922 56.287 0.084 0.000 0.932 88 K CB -0.286 32.243 32.500 0.049 0.000 0.715 88 K HN 0.168 nan 8.250 nan 0.000 0.437 89 K N -0.166 120.289 120.400 0.092 0.000 2.044 89 K HA -0.220 4.101 4.320 0.001 0.000 0.210 89 K C 2.076 178.773 176.600 0.161 0.000 1.049 89 K CA 1.842 58.192 56.287 0.104 0.000 0.927 89 K CB -0.356 32.198 32.500 0.090 0.000 0.713 89 K HN 0.236 nan 8.250 nan 0.000 0.443 90 F N 1.541 121.516 119.950 0.041 0.000 2.171 90 F HA -0.146 4.382 4.527 0.001 0.000 0.300 90 F C 2.115 177.961 175.800 0.077 0.000 1.090 90 F CA 1.431 59.471 58.000 0.067 0.000 1.293 90 F CB -0.138 38.914 39.000 0.087 0.000 1.013 90 F HN 0.036 nan 8.300 nan 0.000 0.486 91 M N -0.412 119.221 119.600 0.056 0.000 2.200 91 M HA -0.163 4.318 4.480 0.001 0.000 0.265 91 M C 1.501 177.769 176.300 -0.052 0.000 1.066 91 M CA 1.620 56.900 55.300 -0.034 0.000 1.127 91 M CB -0.536 32.111 32.600 0.078 0.000 1.379 91 M HN 0.015 nan 8.290 nan 0.000 0.420 92 D N 0.745 121.144 120.400 -0.000 0.000 2.162 92 D HA -0.006 4.635 4.640 0.001 0.000 0.203 92 D C 2.003 178.287 176.300 -0.026 0.000 0.967 92 D CA 1.276 55.278 54.000 0.002 0.000 0.840 92 D CB -0.284 40.535 40.800 0.031 0.000 0.972 92 D HN 0.254 nan 8.370 nan 0.000 0.482 93 A N 0.761 123.562 122.820 -0.032 0.000 1.948 93 A HA -0.163 4.157 4.320 0.001 0.000 0.220 93 A C 1.844 179.355 177.584 -0.121 0.000 1.177 93 A CA 2.061 54.069 52.037 -0.049 0.000 0.636 93 A CB -0.432 18.569 19.000 0.000 0.000 0.815 93 A HN 0.295 nan 8.150 nan 0.000 0.449 94 S N -1.400 114.163 115.700 -0.228 0.000 2.537 94 S HA 0.612 5.083 4.470 0.001 0.000 0.246 94 S C 1.080 175.590 174.600 -0.151 0.000 1.036 94 S CA 0.307 58.361 58.200 -0.244 0.000 1.041 94 S CB 0.447 63.368 63.200 -0.465 0.000 0.799 94 S HN 0.733 nan 8.310 nan 0.000 0.456 95 A N 1.544 124.306 122.820 -0.096 0.000 2.066 95 A HA 0.245 4.565 4.320 0.001 0.000 0.218 95 A C 1.846 179.400 177.584 -0.050 0.000 1.157 95 A CA 0.792 52.792 52.037 -0.061 0.000 0.670 95 A CB -0.476 18.502 19.000 -0.037 0.000 0.804 95 A HN 0.626 nan 8.150 nan 0.000 0.453 96 L N -2.541 118.651 121.223 -0.052 0.000 2.408 96 L HA 0.082 4.423 4.340 0.001 0.000 0.215 96 L C 2.234 179.078 176.870 -0.042 0.000 1.081 96 L CA 1.140 55.956 54.840 -0.041 0.000 0.840 96 L CB -0.244 41.793 42.059 -0.036 0.000 1.002 96 L HN 0.225 nan 8.230 nan 0.000 0.468 97 T N -0.757 113.766 114.554 -0.053 0.000 2.990 97 T HA 0.311 4.661 4.350 0.001 0.000 0.249 97 T C 0.682 175.354 174.700 -0.045 0.000 1.039 97 T CA 0.724 62.796 62.100 -0.046 0.000 1.036 97 T CB 0.294 69.136 68.868 -0.043 0.000 0.994 97 T HN 0.498 nan 8.240 nan 0.000 0.489 98 G N 1.828 110.589 108.800 -0.065 0.000 2.778 98 G HA2 -0.177 3.784 3.960 0.001 0.000 0.686 98 G HA3 -0.177 3.784 3.960 0.001 0.000 0.686 98 G C -0.418 174.451 174.900 -0.051 0.000 1.309 98 G CA -0.740 44.325 45.100 -0.058 0.000 0.904 98 G HN 0.503 nan 8.290 nan 0.000 0.593 99 I N 3.524 124.065 120.570 -0.049 0.000 2.821 99 I HA 0.087 4.258 4.170 0.001 0.000 0.294 99 I C -1.315 174.832 176.117 0.050 0.000 1.210 99 I CA -0.753 60.558 61.300 0.018 0.000 1.430 99 I CB 0.244 38.329 38.000 0.140 0.000 1.356 99 I HN 0.307 nan 8.210 nan 0.000 0.563 100 P HA -0.027 nan 4.420 nan 0.000 0.269 100 P C 0.525 177.847 177.300 0.036 0.000 1.209 100 P CA -0.331 62.788 63.100 0.032 0.000 0.776 100 P CB 0.686 32.401 31.700 0.024 0.000 0.876 101 L N 5.978 127.225 121.223 0.039 0.000 2.083 101 L HA -0.055 4.285 4.340 0.001 0.000 0.209 101 L C -0.988 175.885 176.870 0.006 0.000 1.083 101 L CA 2.292 57.168 54.840 0.060 0.000 0.752 101 L CB -1.832 40.269 42.059 0.071 0.000 0.899 101 L HN 0.367 nan 8.230 nan 0.000 0.433 102 P HA -0.163 nan 4.420 nan 0.000 0.219 102 P C 1.764 179.006 177.300 -0.096 0.000 1.146 102 P CA 1.061 64.112 63.100 -0.081 0.000 0.808 102 P CB -0.033 31.622 31.700 -0.077 0.000 0.779 103 L N -1.054 120.109 121.223 -0.100 0.000 2.131 103 L HA -0.014 4.327 4.340 0.001 0.000 0.206 103 L C 2.138 178.883 176.870 -0.210 0.000 1.087 103 L CA 1.421 56.121 54.840 -0.232 0.000 0.767 103 L CB -1.014 40.905 42.059 -0.234 0.000 0.917 103 L HN -0.146 nan 8.230 nan 0.000 0.441 104 I N -0.362 120.210 120.570 0.003 0.000 2.127 104 I HA -0.360 3.811 4.170 0.001 0.000 0.241 104 I C 2.541 178.753 176.117 0.159 0.000 1.075 104 I CA 1.682 63.078 61.300 0.160 0.000 1.334 104 I CB -0.457 37.709 38.000 0.276 0.000 1.040 104 I HN 0.282 nan 8.210 nan 0.000 0.405 105 K N 0.511 120.979 120.400 0.113 0.000 2.074 105 K HA -0.250 4.071 4.320 0.001 0.000 0.209 105 K C 2.355 179.061 176.600 0.176 0.000 1.048 105 K CA 1.975 58.328 56.287 0.109 0.000 0.926 105 K CB -0.121 32.275 32.500 -0.173 0.000 0.713 105 K HN 0.182 nan 8.250 nan 0.000 0.444 106 S N -0.472 115.258 115.700 0.051 0.000 2.348 106 S HA -0.160 4.310 4.470 0.001 0.000 0.221 106 S C 1.858 176.580 174.600 0.203 0.000 1.033 106 S CA 1.024 59.264 58.200 0.066 0.000 1.010 106 S CB -0.417 62.743 63.200 -0.065 0.000 0.891 106 S HN 0.370 nan 8.310 nan 0.000 0.442 107 Y N 1.398 121.737 120.300 0.066 0.000 2.069 107 Y HA -0.136 4.415 4.550 0.001 0.000 0.278 107 Y C 2.412 178.330 175.900 0.030 0.000 1.175 107 Y CA 1.077 59.202 58.100 0.042 0.000 1.134 107 Y CB -1.436 37.060 38.460 0.060 0.000 0.965 107 Y HN 0.315 nan 8.280 nan 0.000 0.498 108 L N -0.942 120.416 121.223 0.225 0.000 2.046 108 L HA -0.219 4.122 4.340 0.001 0.000 0.208 108 L C 2.272 179.146 176.870 0.006 0.000 1.077 108 L CA 1.507 56.405 54.840 0.097 0.000 0.747 108 L CB -1.099 40.975 42.059 0.025 0.000 0.896 108 L HN 0.117 nan 8.230 nan 0.000 0.432 109 F N 0.340 120.175 119.950 -0.192 0.000 2.069 109 F HA -0.296 4.231 4.527 0.001 0.000 0.298 109 F C 2.533 178.171 175.800 -0.270 0.000 1.113 109 F CA 2.245 59.932 58.000 -0.522 0.000 1.214 109 F CB -0.479 38.243 39.000 -0.464 0.000 0.978 109 F HN 0.244 nan 8.300 nan 0.000 0.474 110 Q N 0.095 119.876 119.800 -0.032 0.000 2.061 110 Q HA -0.215 4.126 4.340 0.001 0.000 0.204 110 Q C 2.380 178.303 176.000 -0.127 0.000 0.984 110 Q CA 2.001 57.760 55.803 -0.073 0.000 0.846 110 Q CB -0.547 28.218 28.738 0.044 0.000 0.902 110 Q HN 0.467 nan 8.270 nan 0.000 0.421 111 L N 0.424 121.589 121.223 -0.097 0.000 2.013 111 L HA -0.249 4.091 4.340 0.001 0.000 0.212 111 L C 2.402 179.173 176.870 -0.165 0.000 1.073 111 L CA 1.205 55.979 54.840 -0.110 0.000 0.753 111 L CB -0.548 41.472 42.059 -0.065 0.000 0.890 111 L HN 0.267 nan 8.230 nan 0.000 0.432 112 L N -0.921 120.173 121.223 -0.215 0.000 2.131 112 L HA -0.205 4.136 4.340 0.001 0.000 0.210 112 L C 2.846 179.524 176.870 -0.320 0.000 1.092 112 L CA 1.000 55.689 54.840 -0.251 0.000 0.759 112 L CB -0.429 41.457 42.059 -0.288 0.000 0.903 112 L HN 0.354 nan 8.230 nan 0.000 0.435 113 Q N -0.368 119.204 119.800 -0.381 0.000 2.016 113 Q HA -0.147 4.194 4.340 0.001 0.000 0.200 113 Q C 2.345 178.133 176.000 -0.354 0.000 0.978 113 Q CA 1.601 57.208 55.803 -0.327 0.000 0.833 113 Q CB -0.637 27.965 28.738 -0.226 0.000 0.895 113 Q HN 0.592 nan 8.270 nan 0.000 0.427 114 G N 1.941 110.515 108.800 -0.376 0.000 2.574 114 G HA2 -0.278 3.682 3.960 0.001 0.000 0.220 114 G HA3 -0.278 3.682 3.960 0.001 0.000 0.220 114 G C 1.518 176.134 174.900 -0.473 0.000 1.173 114 G CA 1.075 45.840 45.100 -0.558 0.000 0.772 114 G HN 0.196 nan 8.290 nan 0.000 0.585 115 L N 0.515 121.526 121.223 -0.354 0.000 2.056 115 L HA -0.013 4.328 4.340 0.001 0.000 0.207 115 L C 3.482 180.079 176.870 -0.455 0.000 1.078 115 L CA 0.902 55.474 54.840 -0.447 0.000 0.749 115 L CB -0.718 41.087 42.059 -0.424 0.000 0.901 115 L HN 0.335 nan 8.230 nan 0.000 0.433 116 A N 0.562 123.221 122.820 -0.270 0.000 1.903 116 A HA -0.322 3.999 4.320 0.001 0.000 0.219 116 A C 2.188 179.741 177.584 -0.052 0.000 1.191 116 A CA 2.139 54.105 52.037 -0.119 0.000 0.638 116 A CB -1.007 17.935 19.000 -0.097 0.000 0.823 116 A HN 0.401 nan 8.150 nan 0.000 0.451 117 F N 0.597 120.387 119.950 -0.268 0.000 2.046 117 F HA -0.270 4.257 4.527 0.001 0.000 0.297 117 F C 2.591 178.351 175.800 -0.066 0.000 1.123 117 F CA 1.893 59.776 58.000 -0.195 0.000 1.199 117 F CB -0.855 37.867 39.000 -0.463 0.000 0.972 117 F HN 0.329 nan 8.300 nan 0.000 0.474 118 C N -0.033 119.111 119.300 -0.260 0.000 2.425 118 C HA -0.199 4.261 4.460 0.001 0.000 0.277 118 C C 2.666 177.726 174.990 0.117 0.000 1.280 118 C CA 1.450 60.372 59.018 -0.159 0.000 1.744 118 C CB -1.931 25.855 27.740 0.077 0.000 1.989 118 C HN 0.558 nan 8.230 nan 0.000 0.491 119 H N 0.094 119.194 119.070 0.050 0.000 2.423 119 H HA -0.111 4.446 4.556 0.001 0.000 0.297 119 H C 2.472 177.818 175.328 0.030 0.000 1.075 119 H CA 1.145 57.237 56.048 0.073 0.000 1.342 119 H CB 0.006 29.816 29.762 0.080 0.000 1.395 119 H HN 0.406 nan 8.280 nan 0.000 0.530 120 S N 0.254 116.023 115.700 0.115 0.000 2.365 120 S HA -0.202 4.269 4.470 0.001 0.000 0.225 120 S C 1.366 175.925 174.600 -0.069 0.000 1.039 120 S CA 1.470 59.670 58.200 0.001 0.000 1.033 120 S CB -0.296 62.868 63.200 -0.060 0.000 0.887 120 S HN 0.568 nan 8.310 nan 0.000 0.447 121 H N 1.132 120.109 119.070 -0.154 0.000 2.543 121 H HA 0.197 4.754 4.556 0.001 0.000 0.269 121 H C 0.822 176.123 175.328 -0.046 0.000 1.005 121 H CA 0.499 56.469 56.048 -0.130 0.000 1.146 121 H CB -0.237 29.396 29.762 -0.215 0.000 1.353 121 H HN 0.382 nan 8.280 nan 0.000 0.595 122 R N -2.283 118.268 120.500 0.086 0.000 3.847 122 R HA -0.159 4.182 4.340 0.001 0.000 0.304 122 R C -0.860 175.501 176.300 0.103 0.000 1.203 122 R CA 0.657 56.800 56.100 0.073 0.000 0.835 122 R CB -3.017 27.299 30.300 0.027 0.000 1.253 122 R HN 0.069 nan 8.270 nan 0.000 0.516 123 V N 1.833 121.845 119.914 0.164 0.000 2.509 123 V HA 0.541 4.662 4.120 0.001 0.000 0.284 123 V C 0.604 176.878 176.094 0.301 0.000 1.047 123 V CA -0.369 62.045 62.300 0.190 0.000 0.952 123 V CB 1.238 33.184 31.823 0.205 0.000 0.988 123 V HN 0.307 nan 8.190 nan 0.000 0.469 124 L N 1.330 122.650 121.223 0.162 0.000 2.341 124 L HA 0.646 4.987 4.340 0.001 0.000 0.267 124 L C 1.096 177.782 176.870 -0.307 0.000 1.009 124 L CA -0.618 54.285 54.840 0.104 0.000 0.819 124 L CB 1.132 43.251 42.059 0.099 0.000 1.323 124 L HN 0.479 nan 8.230 nan 0.000 0.425 125 H N 1.408 120.014 119.070 -0.773 0.000 2.307 125 H HA 0.014 4.571 4.556 0.001 0.000 0.303 125 H C 1.432 176.552 175.328 -0.347 0.000 1.073 125 H CA 1.924 57.356 56.048 -1.026 0.000 1.338 125 H CB 0.443 29.600 29.762 -1.008 0.000 1.389 125 H HN 0.867 nan 8.280 nan 0.000 0.503 126 R N 0.050 120.607 120.500 0.094 0.000 3.746 126 R HA -0.191 4.149 4.340 0.001 0.000 0.465 126 R C -0.816 175.587 176.300 0.171 0.000 0.725 126 R CA 1.637 57.818 56.100 0.135 0.000 1.545 126 R CB -1.518 28.866 30.300 0.141 0.000 2.197 126 R HN 0.477 nan 8.270 nan 0.000 0.438 127 D N 0.258 120.859 120.400 0.336 0.000 3.256 127 D HA 0.269 4.910 4.640 0.001 0.000 0.332 127 D C -0.525 175.806 176.300 0.052 0.000 1.327 127 D CA -0.250 53.884 54.000 0.223 0.000 0.735 127 D CB 0.153 41.103 40.800 0.250 0.000 1.280 127 D HN 0.216 nan 8.370 nan 0.000 0.572 128 L N 1.714 122.780 121.223 -0.262 0.000 2.453 128 L HA 0.239 4.580 4.340 0.001 0.000 0.272 128 L C 0.580 177.266 176.870 -0.306 0.000 1.182 128 L CA 0.666 55.233 54.840 -0.454 0.000 0.858 128 L CB 0.378 42.220 42.059 -0.362 0.000 1.120 128 L HN 0.177 nan 8.230 nan 0.000 0.474 129 K N 2.133 122.309 120.400 -0.373 0.000 2.579 129 K HA 0.427 4.747 4.320 0.001 0.000 0.284 129 K C -2.641 173.731 176.600 -0.381 0.000 0.990 129 K CA -1.607 54.305 56.287 -0.625 0.000 0.880 129 K CB 1.141 33.419 32.500 -0.370 0.000 1.488 129 K HN -0.071 nan 8.250 nan 0.000 0.425 130 P HA -0.254 nan 4.420 nan 0.000 0.217 130 P C 0.783 178.030 177.300 -0.089 0.000 1.148 130 P CA 1.393 64.409 63.100 -0.141 0.000 0.828 130 P CB 0.062 31.746 31.700 -0.028 0.000 0.783 131 Q N -1.315 118.435 119.800 -0.083 0.000 2.488 131 Q HA -0.051 4.290 4.340 0.001 0.000 0.211 131 Q C 0.785 176.750 176.000 -0.059 0.000 0.967 131 Q CA 1.102 56.871 55.803 -0.057 0.000 0.926 131 Q CB -1.176 27.534 28.738 -0.046 0.000 0.992 131 Q HN 0.292 nan 8.270 nan 0.000 0.506 132 N N 0.246 118.904 118.700 -0.070 0.000 2.236 132 N HA 0.232 4.973 4.740 0.001 0.000 0.196 132 N C -0.490 174.989 175.510 -0.051 0.000 1.114 132 N CA 0.089 53.123 53.050 -0.028 0.000 0.859 132 N CB 0.755 39.260 38.487 0.030 0.000 0.982 132 N HN 0.229 nan 8.380 nan 0.000 0.493 133 L N 1.448 122.614 121.223 -0.095 0.000 2.298 133 L HA 0.490 4.831 4.340 0.001 0.000 0.284 133 L C -0.505 176.274 176.870 -0.152 0.000 1.013 133 L CA -0.485 54.280 54.840 -0.124 0.000 0.824 133 L CB 1.629 43.597 42.059 -0.151 0.000 1.221 133 L HN -0.257 nan 8.230 nan 0.000 0.418 134 L N 5.407 126.533 121.223 -0.162 0.000 2.329 134 L HA 0.658 4.999 4.340 0.001 0.000 0.279 134 L C -0.174 176.569 176.870 -0.212 0.000 1.014 134 L CA -0.685 54.048 54.840 -0.177 0.000 0.814 134 L CB 1.961 43.917 42.059 -0.171 0.000 1.257 134 L HN 0.576 nan 8.230 nan 0.000 0.424 135 I N 0.238 120.676 120.570 -0.220 0.000 2.740 135 I HA 0.668 4.839 4.170 0.001 0.000 0.303 135 I C -1.088 174.940 176.117 -0.148 0.000 1.044 135 I CA -0.654 60.502 61.300 -0.240 0.000 1.064 135 I CB 2.258 40.031 38.000 -0.380 0.000 1.249 135 I HN 0.641 nan 8.210 nan 0.000 0.433 136 N N 1.150 119.785 118.700 -0.109 0.000 2.453 136 N HA 0.370 5.111 4.740 0.001 0.000 0.290 136 N C 0.288 175.744 175.510 -0.089 0.000 1.250 136 N CA -0.345 52.660 53.050 -0.074 0.000 0.815 136 N CB 1.161 39.631 38.487 -0.029 0.000 1.381 136 N HN 0.704 nan 8.380 nan 0.000 0.510 137 T N -2.704 111.786 114.554 -0.106 0.000 3.113 137 T HA 0.018 4.369 4.350 0.001 0.000 0.263 137 T C 0.637 175.289 174.700 -0.080 0.000 1.143 137 T CA 0.609 62.646 62.100 -0.105 0.000 1.090 137 T CB -0.232 68.564 68.868 -0.119 0.000 0.922 137 T HN 0.532 nan 8.240 nan 0.000 0.521 138 E N 1.309 121.474 120.200 -0.058 0.000 2.482 138 E HA 0.134 4.485 4.350 0.001 0.000 0.196 138 E C 1.668 178.251 176.600 -0.028 0.000 1.047 138 E CA 0.539 56.914 56.400 -0.042 0.000 0.869 138 E CB -0.308 29.374 29.700 -0.031 0.000 0.836 138 E HN 0.726 nan 8.360 nan 0.000 0.520 139 G N 1.204 109.996 108.800 -0.013 0.000 2.137 139 G HA2 -0.253 3.708 3.960 0.001 0.000 0.237 139 G HA3 -0.253 3.708 3.960 0.001 0.000 0.237 139 G C 0.308 175.282 174.900 0.123 0.000 1.002 139 G CA 0.246 45.371 45.100 0.041 0.000 0.702 139 G HN 0.501 nan 8.290 nan 0.000 0.515 140 A N -0.563 122.296 122.820 0.065 0.000 2.282 140 A HA 0.910 5.230 4.320 0.001 0.000 0.319 140 A C -0.055 177.513 177.584 -0.027 0.000 1.121 140 A CA -0.248 51.812 52.037 0.038 0.000 0.836 140 A CB 1.334 20.324 19.000 -0.015 0.000 1.146 140 A HN 1.416 nan 8.150 nan 0.000 0.494 141 I N 0.437 120.958 120.570 -0.082 0.000 2.607 141 I HA 0.442 4.612 4.170 0.001 0.000 0.290 141 I C -1.105 174.925 176.117 -0.145 0.000 1.129 141 I CA -0.488 60.672 61.300 -0.233 0.000 1.042 141 I CB 1.733 39.425 38.000 -0.512 0.000 1.242 141 I HN 0.738 nan 8.210 nan 0.000 0.421 142 K N 7.036 127.350 120.400 -0.143 0.000 2.395 142 K HA 0.601 4.921 4.320 0.001 0.000 0.247 142 K C -1.543 175.010 176.600 -0.079 0.000 0.973 142 K CA -0.948 55.282 56.287 -0.095 0.000 0.828 142 K CB 2.658 35.110 32.500 -0.079 0.000 1.272 142 K HN 0.427 nan 8.250 nan 0.000 0.439 143 L N 1.681 122.884 121.223 -0.034 0.000 2.275 143 L HA 0.476 4.817 4.340 0.001 0.000 0.288 143 L C -0.077 176.857 176.870 0.107 0.000 1.046 143 L CA -0.430 54.458 54.840 0.079 0.000 0.805 143 L CB 1.486 43.669 42.059 0.207 0.000 1.193 143 L HN 0.717 nan 8.230 nan 0.000 0.426 144 A N 1.427 124.310 122.820 0.105 0.000 2.330 144 A HA 0.665 4.986 4.320 0.001 0.000 0.329 144 A C -0.038 177.604 177.584 0.096 0.000 1.135 144 A CA -0.385 51.639 52.037 -0.022 0.000 0.817 144 A CB 0.843 19.759 19.000 -0.139 0.000 1.269 144 A HN 0.828 nan 8.150 nan 0.000 0.469 145 D N -1.596 118.743 120.400 -0.101 0.000 3.076 145 D HA -0.164 4.477 4.640 0.001 0.000 0.218 145 D C -0.372 175.710 176.300 -0.363 0.000 1.156 145 D CA 1.292 55.228 54.000 -0.107 0.000 0.921 145 D CB -1.965 38.877 40.800 0.070 0.000 1.113 145 D HN 0.438 nan 8.370 nan 0.000 0.418 146 F N 0.571 120.297 119.950 -0.372 0.000 2.572 146 F HA 0.361 4.889 4.527 0.001 0.000 0.370 146 F C 2.007 177.645 175.800 -0.270 0.000 1.103 146 F CA 2.044 59.804 58.000 -0.400 0.000 1.286 146 F CB 0.736 39.689 39.000 -0.078 0.000 1.105 146 F HN 0.166 nan 8.300 nan 0.000 0.583 147 G N 4.331 112.934 108.800 -0.329 0.000 2.353 147 G HA2 -0.367 3.594 3.960 0.001 0.000 0.258 147 G HA3 -0.367 3.594 3.960 0.001 0.000 0.258 147 G C 1.288 176.017 174.900 -0.285 0.000 1.013 147 G CA 0.587 45.580 45.100 -0.179 0.000 0.622 147 G HN 0.654 nan 8.290 nan 0.000 0.535 148 L N 0.251 121.264 121.223 -0.350 0.000 2.137 148 L HA -0.146 4.195 4.340 0.001 0.000 0.213 148 L C 3.316 179.830 176.870 -0.593 0.000 1.085 148 L CA 2.075 56.571 54.840 -0.573 0.000 0.760 148 L CB -0.752 40.980 42.059 -0.544 0.000 0.893 148 L HN 0.548 nan 8.230 nan 0.000 0.434 149 A N -0.105 122.543 122.820 -0.286 0.000 1.898 149 A HA -0.216 4.104 4.320 0.001 0.000 0.216 149 A C 2.435 179.966 177.584 -0.087 0.000 1.181 149 A CA 1.457 53.455 52.037 -0.065 0.000 0.620 149 A CB -0.464 18.554 19.000 0.030 0.000 0.819 149 A HN 0.312 nan 8.150 nan 0.000 0.442 150 R N -0.136 120.276 120.500 -0.147 0.000 2.073 150 R HA 0.005 4.346 4.340 0.001 0.000 0.234 150 R C 1.554 177.756 176.300 -0.164 0.000 1.134 150 R CA 0.899 56.930 56.100 -0.115 0.000 0.952 150 R CB -0.517 29.720 30.300 -0.106 0.000 0.850 150 R HN 0.522 nan 8.270 nan 0.000 0.433 151 A N 0.485 123.102 122.820 -0.338 0.000 2.264 151 A HA 0.130 4.451 4.320 0.001 0.000 0.291 151 A C -0.041 177.394 177.584 -0.248 0.000 1.253 151 A CA 0.262 52.022 52.037 -0.462 0.000 0.865 151 A CB -0.403 17.988 19.000 -1.015 0.000 1.129 151 A HN 0.331 nan 8.150 nan 0.000 0.513 164 V N 6.819 126.671 119.914 -0.104 0.000 2.385 164 V HA 0.443 4.563 4.120 0.001 0.000 0.269 164 V C 0.913 176.941 176.094 -0.111 0.000 1.043 164 V CA 0.466 62.698 62.300 -0.113 0.000 0.906 164 V CB 1.957 33.721 31.823 -0.099 0.000 0.995 164 V HN 1.063 nan 8.190 nan 0.000 0.467 165 T N 3.772 118.225 114.554 -0.169 0.000 2.898 165 T HA 0.383 4.734 4.350 0.001 0.000 0.301 165 T C 0.565 175.245 174.700 -0.033 0.000 1.049 165 T CA -0.330 61.635 62.100 -0.224 0.000 1.095 165 T CB 0.751 69.254 68.868 -0.609 0.000 0.976 165 T HN 0.394 nan 8.240 nan 0.000 0.539 166 L N 0.072 121.326 121.223 0.051 0.000 2.808 166 L HA 0.289 4.630 4.340 0.001 0.000 0.246 166 L C 1.405 178.411 176.870 0.228 0.000 1.153 166 L CA -0.578 54.336 54.840 0.123 0.000 0.956 166 L CB -0.096 42.015 42.059 0.087 0.000 1.270 166 L HN 0.675 nan 8.230 nan 0.000 0.528 167 W N -0.003 121.241 121.300 -0.092 0.000 2.350 167 W HA -0.158 4.503 4.660 0.001 0.000 0.289 167 W C 1.533 177.813 176.519 -0.399 0.000 1.215 167 W CA 0.895 58.037 57.345 -0.339 0.000 1.236 167 W CB -0.583 28.486 29.460 -0.651 0.000 1.130 167 W HN 0.221 nan 8.180 nan 0.000 0.541 168 Y N -1.182 119.356 120.300 0.396 0.000 2.531 168 Y HA 0.277 4.827 4.550 0.001 0.000 0.249 168 Y C 1.089 177.212 175.900 0.372 0.000 1.168 168 Y CA -0.747 57.578 58.100 0.374 0.000 1.226 168 Y CB -0.401 38.211 38.460 0.253 0.000 1.177 168 Y HN -0.403 nan 8.280 nan 0.000 0.527 169 R N 1.857 122.545 120.500 0.315 0.000 2.442 169 R HA 0.496 4.837 4.340 0.001 0.000 0.291 169 R C 0.200 176.416 176.300 -0.140 0.000 1.069 169 R CA 0.074 56.230 56.100 0.095 0.000 1.022 169 R CB 0.327 30.640 30.300 0.022 0.000 0.976 169 R HN 0.238 nan 8.270 nan 0.000 0.443 170 A N 6.034 128.637 122.820 -0.361 0.000 2.332 170 A HA 0.310 4.630 4.320 0.001 0.000 0.258 170 A C -1.692 175.467 177.584 -0.709 0.000 1.087 170 A CA -1.273 50.188 52.037 -0.960 0.000 0.802 170 A CB 0.167 18.873 19.000 -0.491 0.000 1.042 170 A HN 0.769 nan 8.150 nan 0.000 0.489 171 P HA -0.093 nan 4.420 nan 0.000 0.227 171 P C 1.031 178.366 177.300 0.058 0.000 1.161 171 P CA 1.092 64.046 63.100 -0.244 0.000 0.788 171 P CB 0.101 31.801 31.700 0.001 0.000 0.822 172 E N 1.125 121.402 120.200 0.128 0.000 2.077 172 E HA -0.161 4.190 4.350 0.001 0.000 0.193 172 E C 2.034 178.695 176.600 0.101 0.000 0.989 172 E CA 1.160 57.726 56.400 0.277 0.000 0.800 172 E CB -1.380 28.522 29.700 0.337 0.000 0.746 172 E HN 0.268 nan 8.360 nan 0.000 0.452 173 I N 1.247 121.774 120.570 -0.073 0.000 2.163 173 I HA -0.271 3.899 4.170 0.001 0.000 0.243 173 I C 2.805 178.889 176.117 -0.055 0.000 1.085 173 I CA 1.118 62.339 61.300 -0.132 0.000 1.347 173 I CB -0.386 37.403 38.000 -0.352 0.000 1.044 173 I HN 0.022 nan 8.210 nan 0.000 0.408 174 L N 0.122 121.295 121.223 -0.083 0.000 2.265 174 L HA -0.167 4.174 4.340 0.001 0.000 0.215 174 L C 2.085 178.943 176.870 -0.019 0.000 1.117 174 L CA 1.081 55.876 54.840 -0.074 0.000 0.782 174 L CB -0.233 41.747 42.059 -0.131 0.000 0.914 174 L HN 0.319 nan 8.230 nan 0.000 0.441 175 L N -1.026 120.217 121.223 0.035 0.000 2.628 175 L HA 0.215 4.555 4.340 0.001 0.000 0.229 175 L C 1.315 178.232 176.870 0.078 0.000 1.137 175 L CA 0.473 55.364 54.840 0.085 0.000 0.909 175 L CB 0.220 42.343 42.059 0.107 0.000 1.137 175 L HN 0.407 nan 8.230 nan 0.000 0.470 176 G N -0.970 107.870 108.800 0.065 0.000 2.176 176 G HA2 -0.283 3.677 3.960 0.001 0.000 0.232 176 G HA3 -0.283 3.677 3.960 0.001 0.000 0.232 176 G C 0.411 175.357 174.900 0.077 0.000 0.986 176 G CA -0.096 45.040 45.100 0.061 0.000 0.643 176 G HN 0.260 nan 8.290 nan 0.000 0.522 177 C N 2.590 121.964 119.300 0.124 0.000 2.419 177 C HA 0.307 4.768 4.460 0.001 0.000 0.398 177 C C 2.201 177.281 174.990 0.149 0.000 1.498 177 C CA 0.761 59.879 59.018 0.167 0.000 1.494 177 C CB -0.009 27.888 27.740 0.261 0.000 2.485 177 C HN 0.496 nan 8.230 nan 0.000 0.608 178 K N 4.456 124.830 120.400 -0.043 0.000 2.076 178 K HA -0.051 4.270 4.320 0.001 0.000 0.204 178 K C 0.252 176.521 176.600 -0.553 0.000 1.051 178 K CA 1.722 57.789 56.287 -0.366 0.000 0.949 178 K CB -0.167 31.887 32.500 -0.744 0.000 0.726 178 K HN 0.804 nan 8.250 nan 0.000 0.443 179 Y N 1.696 121.935 120.300 -0.102 0.000 2.723 179 Y HA 0.163 4.714 4.550 0.001 0.000 0.374 179 Y C -0.167 175.654 175.900 -0.132 0.000 1.062 179 Y CA -1.885 56.109 58.100 -0.176 0.000 1.321 179 Y CB -0.645 37.774 38.460 -0.068 0.000 1.405 179 Y HN 0.011 nan 8.280 nan 0.000 0.583 180 Y N -1.408 118.967 120.300 0.124 0.000 2.334 180 Y HA 0.733 5.284 4.550 0.001 0.000 0.325 180 Y C 0.604 176.548 175.900 0.073 0.000 1.308 180 Y CA -1.752 56.407 58.100 0.099 0.000 1.389 180 Y CB 0.304 38.806 38.460 0.071 0.000 1.328 180 Y HN 0.136 nan 8.280 nan 0.000 0.532 181 S N -1.335 114.551 115.700 0.309 0.000 2.798 181 S HA 0.292 4.763 4.470 0.001 0.000 0.312 181 S C 0.972 175.633 174.600 0.103 0.000 1.122 181 S CA -0.173 58.114 58.200 0.145 0.000 0.949 181 S CB 0.726 63.979 63.200 0.087 0.000 1.235 181 S HN 0.948 nan 8.310 nan 0.000 0.552 182 T N -1.640 112.875 114.554 -0.065 0.000 2.897 182 T HA -0.079 4.272 4.350 0.001 0.000 0.271 182 T C 1.901 176.512 174.700 -0.149 0.000 1.084 182 T CA 1.254 63.159 62.100 -0.325 0.000 1.123 182 T CB -1.136 67.275 68.868 -0.761 0.000 0.865 182 T HN 0.995 nan 8.240 nan 0.000 0.496 183 A N 1.660 124.478 122.820 -0.003 0.000 2.131 183 A HA 0.073 4.394 4.320 0.001 0.000 0.220 183 A C 2.637 180.316 177.584 0.158 0.000 1.158 183 A CA 1.519 53.613 52.037 0.094 0.000 0.665 183 A CB -1.052 18.005 19.000 0.096 0.000 0.795 183 A HN 0.826 nan 8.150 nan 0.000 0.460 184 V N -2.433 117.557 119.914 0.127 0.000 2.548 184 V HA -0.153 3.968 4.120 0.001 0.000 0.249 184 V C 1.584 177.805 176.094 0.211 0.000 1.055 184 V CA 2.131 64.505 62.300 0.123 0.000 1.065 184 V CB -0.703 31.097 31.823 -0.038 0.000 0.681 184 V HN 0.388 nan 8.190 nan 0.000 0.462 185 D N 0.576 121.106 120.400 0.218 0.000 2.224 185 D HA -0.004 4.636 4.640 0.001 0.000 0.205 185 D C 2.136 178.585 176.300 0.249 0.000 0.965 185 D CA 1.112 55.261 54.000 0.248 0.000 0.852 185 D CB 0.038 41.062 40.800 0.373 0.000 0.947 185 D HN 0.415 nan 8.370 nan 0.000 0.494 186 I N 0.191 120.925 120.570 0.273 0.000 2.406 186 I HA -0.149 4.021 4.170 0.001 0.000 0.249 186 I C 2.272 178.516 176.117 0.211 0.000 1.122 186 I CA 0.459 61.892 61.300 0.221 0.000 1.431 186 I CB -0.788 37.337 38.000 0.208 0.000 1.087 186 I HN 0.237 nan 8.210 nan 0.000 0.424 187 W N 2.118 123.480 121.300 0.103 0.000 2.354 187 W HA -0.224 4.437 4.660 0.001 0.000 0.315 187 W C 2.479 179.091 176.519 0.155 0.000 1.206 187 W CA 1.832 59.242 57.345 0.110 0.000 1.290 187 W CB -0.275 29.238 29.460 0.088 0.000 1.152 187 W HN 0.074 nan 8.180 nan 0.000 0.489 188 S N 1.400 117.345 115.700 0.408 0.000 2.348 188 S HA -0.244 4.226 4.470 0.001 0.000 0.221 188 S C 1.749 176.453 174.600 0.173 0.000 1.033 188 S CA 1.586 59.987 58.200 0.336 0.000 1.010 188 S CB -1.088 62.259 63.200 0.246 0.000 0.891 188 S HN 0.215 nan 8.310 nan 0.000 0.442 189 L N 2.088 123.380 121.223 0.115 0.000 2.043 189 L HA -0.099 4.242 4.340 0.001 0.000 0.212 189 L C 2.333 179.270 176.870 0.112 0.000 1.075 189 L CA 2.006 56.897 54.840 0.084 0.000 0.752 189 L CB -1.344 40.755 42.059 0.067 0.000 0.891 189 L HN 0.362 nan 8.230 nan 0.000 0.432 190 G N -1.744 107.087 108.800 0.051 0.000 2.440 190 G HA2 -0.281 3.679 3.960 0.001 0.000 0.218 190 G HA3 -0.281 3.679 3.960 0.001 0.000 0.218 190 G C 1.612 176.505 174.900 -0.011 0.000 1.154 190 G CA 1.008 46.119 45.100 0.018 0.000 0.767 190 G HN 0.537 nan 8.290 nan 0.000 0.552 191 C N 0.328 119.605 119.300 -0.039 0.000 2.422 191 C HA 0.094 4.555 4.460 0.001 0.000 0.279 191 C C 2.800 177.893 174.990 0.172 0.000 1.305 191 C CA 0.334 59.371 59.018 0.031 0.000 1.757 191 C CB -0.890 26.986 27.740 0.226 0.000 1.962 191 C HN 0.467 nan 8.230 nan 0.000 0.499 192 I N -0.228 120.485 120.570 0.239 0.000 2.406 192 I HA -0.114 4.057 4.170 0.001 0.000 0.249 192 I C 2.420 178.676 176.117 0.233 0.000 1.122 192 I CA 1.136 62.569 61.300 0.222 0.000 1.431 192 I CB -0.532 37.523 38.000 0.091 0.000 1.087 192 I HN 0.238 nan 8.210 nan 0.000 0.424 193 F N 2.591 122.565 119.950 0.039 0.000 2.075 193 F HA -0.170 4.358 4.527 0.001 0.000 0.297 193 F C 2.525 178.322 175.800 -0.005 0.000 1.113 193 F CA 1.256 59.276 58.000 0.032 0.000 1.218 193 F CB -0.932 38.067 39.000 -0.003 0.000 0.984 193 F HN 0.014 nan 8.300 nan 0.000 0.472 194 A N 0.032 122.743 122.820 -0.183 0.000 1.927 194 A HA -0.309 4.011 4.320 0.001 0.000 0.220 194 A C 2.313 179.801 177.584 -0.161 0.000 1.185 194 A CA 2.138 53.989 52.037 -0.311 0.000 0.639 194 A CB -1.182 17.635 19.000 -0.304 0.000 0.820 194 A HN 0.614 nan 8.150 nan 0.000 0.451 195 E N -1.170 119.007 120.200 -0.039 0.000 2.152 195 E HA -0.101 4.250 4.350 0.001 0.000 0.192 195 E C 2.050 178.681 176.600 0.052 0.000 0.983 195 E CA 0.803 57.207 56.400 0.008 0.000 0.818 195 E CB -0.141 29.621 29.700 0.104 0.000 0.758 195 E HN 0.685 nan 8.360 nan 0.000 0.467 196 M N -0.186 119.484 119.600 0.117 0.000 2.132 196 M HA -0.157 4.324 4.480 0.001 0.000 0.263 196 M C 2.233 178.594 176.300 0.101 0.000 1.065 196 M CA 1.046 56.442 55.300 0.160 0.000 1.122 196 M CB 0.097 32.866 32.600 0.282 0.000 1.365 196 M HN 0.078 nan 8.290 nan 0.000 0.411 197 V N -0.095 119.853 119.914 0.057 0.000 2.270 197 V HA -0.224 3.897 4.120 0.001 0.000 0.245 197 V C 2.522 178.593 176.094 -0.038 0.000 1.043 197 V CA 2.321 64.621 62.300 0.001 0.000 1.014 197 V CB -1.148 30.603 31.823 -0.119 0.000 0.645 197 V HN 0.633 nan 8.190 nan 0.000 0.447 198 T N -3.152 111.358 114.554 -0.073 0.000 3.067 198 T HA 0.012 4.363 4.350 0.001 0.000 0.257 198 T C 1.189 175.852 174.700 -0.062 0.000 1.105 198 T CA 0.437 62.487 62.100 -0.083 0.000 1.104 198 T CB -0.122 68.669 68.868 -0.128 0.000 0.925 198 T HN 0.455 nan 8.240 nan 0.000 0.498 199 R N 0.188 120.664 120.500 -0.040 0.000 3.872 199 R HA -0.098 4.242 4.340 0.001 0.000 0.341 199 R C -0.538 175.739 176.300 -0.037 0.000 1.172 199 R CA 0.601 56.685 56.100 -0.027 0.000 0.901 199 R CB -1.336 28.945 30.300 -0.031 0.000 1.422 199 R HN 0.455 nan 8.270 nan 0.000 0.523 200 R N -0.324 120.136 120.500 -0.067 0.000 2.673 200 R HA 0.579 4.920 4.340 0.001 0.000 0.281 200 R C -0.436 175.781 176.300 -0.139 0.000 0.991 200 R CA -0.261 55.779 56.100 -0.100 0.000 0.896 200 R CB 1.839 32.056 30.300 -0.137 0.000 1.201 200 R HN 0.135 nan 8.270 nan 0.000 0.457 201 A N 2.103 124.814 122.820 -0.182 0.000 2.531 201 A HA 0.015 4.336 4.320 0.001 0.000 0.236 201 A C 1.060 178.394 177.584 -0.417 0.000 1.062 201 A CA -0.167 51.700 52.037 -0.283 0.000 0.760 201 A CB 0.238 18.905 19.000 -0.555 0.000 0.995 201 A HN 0.668 nan 8.150 nan 0.000 0.501 202 L N 1.375 122.320 121.223 -0.464 0.000 2.095 202 L HA 0.256 4.597 4.340 0.001 0.000 0.204 202 L C -0.079 176.242 176.870 -0.916 0.000 1.080 202 L CA 1.761 56.168 54.840 -0.721 0.000 0.759 202 L CB -0.338 41.219 42.059 -0.837 0.000 0.914 202 L HN 0.579 nan 8.230 nan 0.000 0.439 203 F N 0.355 120.089 119.950 -0.360 0.000 2.872 203 F HA 0.402 4.930 4.527 0.001 0.000 0.365 203 F C -2.223 173.220 175.800 -0.595 0.000 1.296 203 F CA -2.557 55.234 58.000 -0.347 0.000 1.199 203 F CB 0.363 39.268 39.000 -0.158 0.000 1.687 203 F HN -0.041 nan 8.300 nan 0.000 0.604 204 P HA 0.164 nan 4.420 nan 0.000 0.218 204 P C 0.793 177.761 177.300 -0.553 0.000 1.793 204 P CA 0.056 62.266 63.100 -1.485 0.000 0.941 204 P CB 0.255 31.161 31.700 -1.324 0.000 1.919 205 G N 1.594 110.300 108.800 -0.157 0.000 2.380 205 G HA2 0.063 4.024 3.960 0.001 0.000 0.242 205 G HA3 0.063 4.024 3.960 0.001 0.000 0.242 205 G C 0.517 175.566 174.900 0.248 0.000 1.298 205 G CA -0.312 44.826 45.100 0.063 0.000 0.878 205 G HN 0.274 nan 8.290 nan 0.000 0.542 206 D N -0.948 119.538 120.400 0.142 0.000 2.360 206 D HA 0.126 4.767 4.640 0.001 0.000 0.210 206 D C 1.106 177.443 176.300 0.062 0.000 1.047 206 D CA 0.492 54.572 54.000 0.134 0.000 0.854 206 D CB 0.376 41.235 40.800 0.098 0.000 0.936 206 D HN 0.482 nan 8.370 nan 0.000 0.514 207 S N -1.667 114.049 115.700 0.026 0.000 2.688 207 S HA 0.293 4.764 4.470 0.001 0.000 0.275 207 S C 0.488 175.055 174.600 -0.054 0.000 1.175 207 S CA -0.899 57.292 58.200 -0.015 0.000 0.818 207 S CB 1.355 64.538 63.200 -0.029 0.000 1.157 207 S HN -0.118 nan 8.310 nan 0.000 0.482 208 E N -0.120 120.031 120.200 -0.082 0.000 2.072 208 E HA -0.064 4.287 4.350 0.001 0.000 0.191 208 E C 1.581 178.041 176.600 -0.234 0.000 0.985 208 E CA 1.197 57.522 56.400 -0.124 0.000 0.801 208 E CB -0.224 29.416 29.700 -0.102 0.000 0.750 208 E HN 0.567 nan 8.360 nan 0.000 0.452 209 I N 1.409 121.806 120.570 -0.288 0.000 2.761 209 I HA -0.182 3.989 4.170 0.001 0.000 0.261 209 I C 1.846 177.625 176.117 -0.564 0.000 1.198 209 I CA 1.061 62.029 61.300 -0.555 0.000 1.482 209 I CB 0.110 37.749 38.000 -0.601 0.000 1.100 209 I HN -0.035 nan 8.210 nan 0.000 0.445 210 D N -0.737 119.508 120.400 -0.258 0.000 2.162 210 D HA -0.227 4.414 4.640 0.001 0.000 0.203 210 D C 2.101 178.317 176.300 -0.140 0.000 0.967 210 D CA 0.840 54.771 54.000 -0.115 0.000 0.840 210 D CB 0.058 40.837 40.800 -0.035 0.000 0.972 210 D HN 0.227 nan 8.370 nan 0.000 0.482 211 Q N 0.041 119.745 119.800 -0.159 0.000 1.975 211 Q HA -0.124 4.217 4.340 0.001 0.000 0.205 211 Q C 2.031 177.859 176.000 -0.286 0.000 0.990 211 Q CA 1.347 57.060 55.803 -0.149 0.000 0.845 211 Q CB -0.908 27.777 28.738 -0.088 0.000 0.913 211 Q HN 0.357 nan 8.270 nan 0.000 0.420 212 L N -0.322 120.653 121.223 -0.415 0.000 2.013 212 L HA -0.160 4.181 4.340 0.001 0.000 0.212 212 L C 2.158 178.485 176.870 -0.906 0.000 1.073 212 L CA 1.774 56.198 54.840 -0.694 0.000 0.753 212 L CB -0.856 40.695 42.059 -0.846 0.000 0.890 212 L HN 0.301 nan 8.230 nan 0.000 0.432 213 F N -0.324 119.173 119.950 -0.755 0.000 2.234 213 F HA -0.097 4.431 4.527 0.001 0.000 0.299 213 F C 2.638 178.114 175.800 -0.539 0.000 1.087 213 F CA 0.877 58.525 58.000 -0.588 0.000 1.340 213 F CB -0.842 38.016 39.000 -0.237 0.000 1.031 213 F HN 0.120 nan 8.300 nan 0.000 0.500 214 R N 0.066 120.438 120.500 -0.214 0.000 2.081 214 R HA -0.137 4.204 4.340 0.001 0.000 0.235 214 R C 2.276 178.451 176.300 -0.207 0.000 1.131 214 R CA 1.405 57.398 56.100 -0.179 0.000 0.960 214 R CB -0.460 29.806 30.300 -0.058 0.000 0.856 214 R HN 0.246 nan 8.270 nan 0.000 0.436 215 I N 0.183 120.472 120.570 -0.469 0.000 2.099 215 I HA -0.312 3.859 4.170 0.001 0.000 0.239 215 I C 1.931 178.079 176.117 0.051 0.000 1.066 215 I CA 1.289 62.212 61.300 -0.628 0.000 1.324 215 I CB -0.411 37.334 38.000 -0.425 0.000 1.037 215 I HN 0.055 nan 8.210 nan 0.000 0.401 216 F N 1.389 121.329 119.950 -0.017 0.000 2.120 216 F HA -0.199 4.329 4.527 0.001 0.000 0.300 216 F C 2.691 178.472 175.800 -0.033 0.000 1.095 216 F CA 1.324 59.405 58.000 0.135 0.000 1.249 216 F CB -1.311 37.863 39.000 0.290 0.000 0.995 216 F HN 0.074 nan 8.300 nan 0.000 0.480 217 R N -0.809 119.546 120.500 -0.242 0.000 2.152 217 R HA -0.090 4.250 4.340 0.001 0.000 0.232 217 R C 1.942 178.162 176.300 -0.134 0.000 1.117 217 R CA 1.675 57.470 56.100 -0.508 0.000 0.981 217 R CB -0.595 29.254 30.300 -0.752 0.000 0.870 217 R HN 0.253 nan 8.270 nan 0.000 0.451 218 T N 0.395 114.951 114.554 0.002 0.000 2.983 218 T HA 0.125 4.475 4.350 0.001 0.000 0.250 218 T C 1.492 176.203 174.700 0.017 0.000 1.037 218 T CA 0.639 62.749 62.100 0.017 0.000 1.142 218 T CB 0.258 69.216 68.868 0.151 0.000 0.876 218 T HN 0.083 nan 8.240 nan 0.000 0.455 219 L N 0.413 121.709 121.223 0.123 0.000 2.808 219 L HA 0.476 4.817 4.340 0.001 0.000 0.246 219 L C 0.860 177.914 176.870 0.307 0.000 1.153 219 L CA -0.392 54.533 54.840 0.141 0.000 0.956 219 L CB 0.288 42.394 42.059 0.078 0.000 1.270 219 L HN 0.365 nan 8.230 nan 0.000 0.528 220 G N 0.243 109.226 108.800 0.306 0.000 2.777 220 G HA2 -0.193 3.767 3.960 0.001 0.000 0.686 220 G HA3 -0.193 3.767 3.960 0.001 0.000 0.686 220 G C -0.191 174.856 174.900 0.246 0.000 1.177 220 G CA -0.758 44.516 45.100 0.289 0.000 0.775 220 G HN -0.059 nan 8.290 nan 0.000 0.613 221 T N 5.006 119.604 114.554 0.072 0.000 2.866 221 T HA 0.378 4.729 4.350 0.001 0.000 0.293 221 T C -1.244 173.233 174.700 -0.372 0.000 1.005 221 T CA 0.636 62.486 62.100 -0.417 0.000 1.162 221 T CB 0.761 69.467 68.868 -0.269 0.000 0.968 221 T HN 0.649 nan 8.240 nan 0.000 0.530 222 P HA 0.286 nan 4.420 nan 0.000 0.275 222 P C -0.744 176.428 177.300 -0.213 0.000 1.227 222 P CA -0.432 62.383 63.100 -0.474 0.000 0.781 222 P CB 0.912 32.200 31.700 -0.687 0.000 0.906 223 D N 0.647 120.987 120.400 -0.100 0.000 2.726 223 D HA 0.207 4.848 4.640 0.001 0.000 0.241 223 D C 0.778 177.034 176.300 -0.073 0.000 1.150 223 D CA -0.405 53.538 54.000 -0.095 0.000 1.089 223 D CB 0.093 40.865 40.800 -0.047 0.000 1.260 223 D HN 0.152 nan 8.370 nan 0.000 0.637 224 E N -0.611 119.544 120.200 -0.075 0.000 2.442 224 E HA 0.018 4.368 4.350 0.001 0.000 0.195 224 E C 1.978 178.587 176.600 0.016 0.000 1.030 224 E CA 0.467 56.836 56.400 -0.051 0.000 0.869 224 E CB 0.263 29.917 29.700 -0.077 0.000 0.857 224 E HN 0.424 nan 8.360 nan 0.000 0.505 225 V N -0.422 119.506 119.914 0.025 0.000 2.346 225 V HA -0.133 3.987 4.120 0.001 0.000 0.244 225 V C 2.425 178.563 176.094 0.073 0.000 1.037 225 V CA 1.600 63.925 62.300 0.042 0.000 1.029 225 V CB -1.054 30.788 31.823 0.033 0.000 0.663 225 V HN 0.126 nan 8.190 nan 0.000 0.454 226 V N -4.464 115.511 119.914 0.102 0.000 2.667 226 V HA 0.060 4.180 4.120 0.001 0.000 0.252 226 V C 1.098 177.318 176.094 0.211 0.000 1.065 226 V CA 1.087 63.473 62.300 0.143 0.000 1.083 226 V CB -0.503 31.442 31.823 0.202 0.000 0.692 226 V HN 0.714 nan 8.190 nan 0.000 0.468 227 W N 2.163 123.456 121.300 -0.013 0.000 2.451 227 W HA 0.585 5.246 4.660 0.001 0.000 0.285 227 W C -3.367 173.124 176.519 -0.047 0.000 1.024 227 W CA -3.335 54.002 57.345 -0.014 0.000 1.421 227 W CB 0.998 30.433 29.460 -0.041 0.000 1.319 227 W HN 0.114 nan 8.180 nan 0.000 0.366 228 P HA 0.248 nan 4.420 nan 0.000 0.261 228 P C 0.846 178.196 177.300 0.083 0.000 1.203 228 P CA 2.022 65.205 63.100 0.139 0.000 0.767 228 P CB 0.638 32.412 31.700 0.123 0.000 0.785 229 G N 2.163 110.904 108.800 -0.099 0.000 2.201 229 G HA2 -0.291 3.670 3.960 0.001 0.000 0.212 229 G HA3 -0.291 3.670 3.960 0.001 0.000 0.212 229 G C 1.009 175.657 174.900 -0.421 0.000 0.994 229 G CA 0.064 45.062 45.100 -0.170 0.000 0.644 229 G HN 0.460 nan 8.290 nan 0.000 0.508 230 V N 1.899 121.393 119.914 -0.700 0.000 2.380 230 V HA -0.176 3.944 4.120 0.001 0.000 0.251 230 V C 3.034 178.599 176.094 -0.882 0.000 1.063 230 V CA 4.056 65.720 62.300 -1.059 0.000 1.055 230 V CB -0.459 30.734 31.823 -1.050 0.000 0.657 230 V HN 1.068 nan 8.190 nan 0.000 0.455 231 T N -3.953 110.110 114.554 -0.818 0.000 3.055 231 T HA -0.021 4.330 4.350 0.001 0.000 0.265 231 T C 1.693 176.151 174.700 -0.402 0.000 1.111 231 T CA 1.247 62.751 62.100 -0.995 0.000 1.118 231 T CB -0.052 68.426 68.868 -0.650 0.000 0.909 231 T HN 0.459 nan 8.240 nan 0.000 0.501 232 S N 0.430 115.961 115.700 -0.281 0.000 2.503 232 S HA 0.380 4.851 4.470 0.001 0.000 0.217 232 S C 0.752 175.307 174.600 -0.075 0.000 0.999 232 S CA -0.300 57.822 58.200 -0.130 0.000 0.914 232 S CB -0.348 62.786 63.200 -0.110 0.000 0.782 232 S HN 0.453 nan 8.310 nan 0.000 0.520 233 M N 2.011 121.546 119.600 -0.109 0.000 2.247 233 M HA 0.039 4.520 4.480 0.001 0.000 0.318 233 M C -1.668 174.656 176.300 0.041 0.000 1.054 233 M CA -1.180 54.100 55.300 -0.034 0.000 1.117 233 M CB 0.304 32.854 32.600 -0.083 0.000 1.515 233 M HN -0.081 nan 8.290 nan 0.000 0.442 234 P HA -0.127 nan 4.420 nan 0.000 0.216 234 P C -0.068 177.257 177.300 0.041 0.000 1.150 234 P CA 1.377 64.499 63.100 0.036 0.000 0.837 234 P CB 0.232 31.950 31.700 0.030 0.000 0.786 235 D N -3.863 116.582 120.400 0.075 0.000 2.469 235 D HA 0.061 4.702 4.640 0.001 0.000 0.215 235 D C -0.086 176.300 176.300 0.143 0.000 1.154 235 D CA -0.395 53.653 54.000 0.079 0.000 0.832 235 D CB -0.391 40.461 40.800 0.085 0.000 1.008 235 D HN 0.150 nan 8.370 nan 0.000 0.506 236 Y N 2.478 122.798 120.300 0.033 0.000 2.465 236 Y HA 0.162 4.713 4.550 0.001 0.000 0.331 236 Y C -0.079 175.600 175.900 -0.369 0.000 1.102 236 Y CA -0.041 58.046 58.100 -0.021 0.000 1.358 236 Y CB 0.414 38.852 38.460 -0.036 0.000 1.213 236 Y HN -0.384 nan 8.280 nan 0.000 0.525 237 K N 7.925 127.198 120.400 -1.879 0.000 2.292 237 K HA 0.284 4.604 4.320 0.001 0.000 0.257 237 K C -2.295 173.381 176.600 -1.539 0.000 0.940 237 K CA -2.138 53.337 56.287 -1.353 0.000 0.811 237 K CB 1.518 33.351 32.500 -1.112 0.000 1.120 237 K HN 0.389 nan 8.250 nan 0.000 0.428 238 P HA -0.164 nan 4.420 nan 0.000 0.221 238 P C 0.988 178.130 177.300 -0.263 0.000 1.145 238 P CA 1.193 64.138 63.100 -0.259 0.000 0.795 238 P CB 0.292 31.945 31.700 -0.077 0.000 0.775 239 S N -2.554 112.942 115.700 -0.339 0.000 2.593 239 S HA 0.034 4.504 4.470 0.001 0.000 0.217 239 S C 0.579 175.140 174.600 -0.065 0.000 0.966 239 S CA -0.371 57.722 58.200 -0.178 0.000 0.914 239 S CB -1.130 61.987 63.200 -0.138 0.000 0.776 239 S HN -0.171 nan 8.310 nan 0.000 0.523 240 F N 3.647 123.549 119.950 -0.080 0.000 2.635 240 F HA 0.285 4.813 4.527 0.001 0.000 0.379 240 F C -1.779 173.935 175.800 -0.143 0.000 1.094 240 F CA -2.217 55.824 58.000 0.067 0.000 1.300 240 F CB -0.800 38.311 39.000 0.185 0.000 1.035 240 F HN 0.113 nan 8.300 nan 0.000 0.581 241 P HA 0.122 nan 4.420 nan 0.000 0.271 241 P C -1.047 175.829 177.300 -0.705 0.000 1.233 241 P CA -0.295 62.410 63.100 -0.659 0.000 0.789 241 P CB 0.517 31.426 31.700 -1.319 0.000 0.951 242 K N 1.016 120.999 120.400 -0.694 0.000 2.521 242 K HA 0.275 4.596 4.320 0.001 0.000 0.248 242 K C -0.978 175.411 176.600 -0.351 0.000 0.978 242 K CA -0.284 55.774 56.287 -0.383 0.000 0.947 242 K CB 0.807 33.189 32.500 -0.197 0.000 1.165 242 K HN 0.464 nan 8.250 nan 0.000 0.445 243 W N 1.620 122.907 121.300 -0.021 0.000 2.469 243 W HA 0.422 5.083 4.660 0.001 0.000 0.320 243 W C 0.426 176.953 176.519 0.014 0.000 1.086 243 W CA -1.211 56.135 57.345 0.001 0.000 1.211 243 W CB 1.289 30.765 29.460 0.026 0.000 1.298 243 W HN 0.509 nan 8.180 nan 0.000 0.525 244 A N 3.543 126.507 122.820 0.241 0.000 2.498 244 A HA 0.166 4.487 4.320 0.001 0.000 0.239 244 A C 0.597 178.283 177.584 0.170 0.000 1.068 244 A CA -0.145 51.988 52.037 0.160 0.000 0.766 244 A CB 0.100 19.167 19.000 0.112 0.000 1.003 244 A HN 0.730 nan 8.150 nan 0.000 0.497 245 R N 1.047 121.632 120.500 0.140 0.000 2.756 245 R HA 0.109 4.450 4.340 0.001 0.000 0.264 245 R C -0.006 176.328 176.300 0.058 0.000 1.026 245 R CA 0.565 56.732 56.100 0.113 0.000 1.121 245 R CB 0.246 30.621 30.300 0.124 0.000 0.999 245 R HN 0.858 nan 8.270 nan 0.000 0.449 246 Q N 1.123 120.923 119.800 -0.000 0.000 2.297 246 Q HA 0.199 4.540 4.340 0.001 0.000 0.269 246 Q C -1.161 174.785 176.000 -0.091 0.000 1.051 246 Q CA -0.998 54.776 55.803 -0.047 0.000 0.869 246 Q CB 1.755 30.440 28.738 -0.088 0.000 1.346 246 Q HN 0.580 nan 8.270 nan 0.000 0.457 247 D N 0.890 121.252 120.400 -0.063 0.000 2.304 247 D HA 0.070 4.711 4.640 0.001 0.000 0.250 247 D C 0.337 176.587 176.300 -0.084 0.000 1.107 247 D CA 0.143 54.129 54.000 -0.024 0.000 0.885 247 D CB 0.591 41.398 40.800 0.012 0.000 1.192 247 D HN 0.421 nan 8.370 nan 0.000 0.436 248 F N 0.919 120.833 119.950 -0.059 0.000 2.408 248 F HA -0.194 4.334 4.527 0.001 0.000 0.300 248 F C 2.528 178.265 175.800 -0.105 0.000 1.090 248 F CA 0.789 58.727 58.000 -0.103 0.000 1.427 248 F CB -0.158 38.766 39.000 -0.127 0.000 1.070 248 F HN 0.301 nan 8.300 nan 0.000 0.549 249 S N -0.544 115.203 115.700 0.078 0.000 2.442 249 S HA -0.216 4.254 4.470 0.001 0.000 0.236 249 S C 1.899 176.486 174.600 -0.022 0.000 1.007 249 S CA 0.983 59.195 58.200 0.019 0.000 0.965 249 S CB -0.361 62.847 63.200 0.014 0.000 0.773 249 S HN 0.446 nan 8.310 nan 0.000 0.504 250 K N 0.629 121.000 120.400 -0.048 0.000 2.356 250 K HA 0.211 4.532 4.320 0.001 0.000 0.195 250 K C 1.443 177.973 176.600 -0.117 0.000 1.037 250 K CA 0.347 56.588 56.287 -0.077 0.000 1.014 250 K CB 0.156 32.610 32.500 -0.077 0.000 0.815 250 K HN 0.312 nan 8.250 nan 0.000 0.507 251 V N 0.713 120.537 119.914 -0.150 0.000 2.500 251 V HA -0.068 4.053 4.120 0.001 0.000 0.243 251 V C 1.113 177.104 176.094 -0.171 0.000 1.039 251 V CA 1.029 63.201 62.300 -0.214 0.000 1.053 251 V CB 1.010 32.617 31.823 -0.361 0.000 0.695 251 V HN 0.248 nan 8.190 nan 0.000 0.463 252 V N -1.512 118.336 119.914 -0.109 0.000 2.575 252 V HA 0.493 4.614 4.120 0.001 0.000 0.281 252 V C -2.782 173.250 176.094 -0.103 0.000 1.087 252 V CA -1.792 60.428 62.300 -0.133 0.000 1.193 252 V CB 0.467 32.175 31.823 -0.191 0.000 1.426 252 V HN 0.243 nan 8.190 nan 0.000 0.623 253 P HA 0.444 nan 4.420 nan 0.000 0.277 253 P C -2.510 174.754 177.300 -0.060 0.000 1.240 253 P CA -1.339 61.724 63.100 -0.061 0.000 0.798 253 P CB 0.932 32.602 31.700 -0.051 0.000 0.979 254 P HA 0.252 nan 4.420 nan 0.000 0.228 254 P C -0.118 177.167 177.300 -0.024 0.000 1.873 254 P CA -0.706 62.376 63.100 -0.030 0.000 1.033 254 P CB -0.149 31.541 31.700 -0.017 0.000 1.707 255 L N 2.039 123.230 121.223 -0.054 0.000 2.543 255 L HA 0.047 4.388 4.340 0.001 0.000 0.285 255 L C 0.404 177.252 176.870 -0.036 0.000 1.236 255 L CA 0.390 55.196 54.840 -0.057 0.000 0.871 255 L CB -0.105 41.839 42.059 -0.191 0.000 1.121 255 L HN 0.156 nan 8.230 nan 0.000 0.501 256 D N 1.554 121.970 120.400 0.027 0.000 2.383 256 D HA 0.110 4.751 4.640 0.001 0.000 0.248 256 D C 0.778 177.071 176.300 -0.011 0.000 1.170 256 D CA -0.204 53.819 54.000 0.037 0.000 0.977 256 D CB 0.514 41.377 40.800 0.104 0.000 1.120 256 D HN 0.652 nan 8.370 nan 0.000 0.481 257 E N -0.159 120.043 120.200 0.003 0.000 2.118 257 E HA -0.240 4.111 4.350 0.001 0.000 0.195 257 E C 1.021 177.611 176.600 -0.016 0.000 0.992 257 E CA 1.625 58.013 56.400 -0.020 0.000 0.804 257 E CB -0.302 29.399 29.700 0.001 0.000 0.741 257 E HN 0.486 nan 8.360 nan 0.000 0.458 258 D N -0.538 119.904 120.400 0.069 0.000 2.149 258 D HA -0.132 4.509 4.640 0.001 0.000 0.198 258 D C 1.784 177.956 176.300 -0.214 0.000 0.990 258 D CA 1.494 55.586 54.000 0.153 0.000 0.839 258 D CB -0.533 40.483 40.800 0.360 0.000 0.948 258 D HN 0.414 nan 8.370 nan 0.000 0.460 259 G N 0.458 108.993 108.800 -0.441 0.000 2.396 259 G HA2 -0.197 3.764 3.960 0.001 0.000 0.214 259 G HA3 -0.197 3.764 3.960 0.001 0.000 0.214 259 G C 1.742 176.274 174.900 -0.614 0.000 1.166 259 G CA 0.036 44.539 45.100 -0.995 0.000 0.793 259 G HN 0.180 nan 8.290 nan 0.000 0.533 260 R N 0.441 120.686 120.500 -0.426 0.000 2.081 260 R HA -0.062 4.278 4.340 0.001 0.000 0.235 260 R C 2.887 178.868 176.300 -0.531 0.000 1.131 260 R CA 1.391 57.214 56.100 -0.463 0.000 0.960 260 R CB -0.550 29.585 30.300 -0.276 0.000 0.856 260 R HN 0.400 nan 8.270 nan 0.000 0.436 261 S N 1.068 116.571 115.700 -0.328 0.000 2.353 261 S HA -0.145 4.326 4.470 0.001 0.000 0.222 261 S C 1.925 176.352 174.600 -0.289 0.000 1.035 261 S CA 1.098 59.172 58.200 -0.210 0.000 1.025 261 S CB -0.219 63.003 63.200 0.037 0.000 0.902 261 S HN 0.304 nan 8.310 nan 0.000 0.440 262 L N 0.552 121.485 121.223 -0.483 0.000 1.994 262 L HA -0.091 4.250 4.340 0.001 0.000 0.208 262 L C 2.542 179.190 176.870 -0.370 0.000 1.071 262 L CA 1.858 56.350 54.840 -0.579 0.000 0.745 262 L CB -0.494 41.095 42.059 -0.783 0.000 0.892 262 L HN 0.447 nan 8.230 nan 0.000 0.431 263 L N -0.842 120.139 121.223 -0.403 0.000 2.046 263 L HA -0.225 4.115 4.340 0.001 0.000 0.208 263 L C 2.651 179.216 176.870 -0.508 0.000 1.077 263 L CA 2.081 56.699 54.840 -0.370 0.000 0.747 263 L CB -0.655 41.071 42.059 -0.555 0.000 0.896 263 L HN 0.182 nan 8.230 nan 0.000 0.432 264 S N -0.925 114.309 115.700 -0.776 0.000 2.359 264 S HA -0.271 4.199 4.470 0.001 0.000 0.224 264 S C 1.946 176.153 174.600 -0.656 0.000 1.035 264 S CA 1.807 59.517 58.200 -0.817 0.000 1.018 264 S CB -0.246 62.506 63.200 -0.747 0.000 0.876 264 S HN 0.697 nan 8.310 nan 0.000 0.448 265 Q N -0.380 119.090 119.800 -0.550 0.000 2.291 265 Q HA 0.049 4.390 4.340 0.001 0.000 0.205 265 Q C 2.037 177.871 176.000 -0.276 0.000 0.970 265 Q CA 1.121 56.616 55.803 -0.514 0.000 0.876 265 Q CB -0.134 28.504 28.738 -0.167 0.000 0.935 265 Q HN 0.600 nan 8.270 nan 0.000 0.455 266 M N -0.365 119.105 119.600 -0.216 0.000 2.476 266 M HA 0.012 4.492 4.480 0.001 0.000 0.262 266 M C 1.030 177.253 176.300 -0.128 0.000 1.111 266 M CA 0.768 56.012 55.300 -0.092 0.000 1.127 266 M CB 0.451 33.017 32.600 -0.056 0.000 1.376 266 M HN 0.098 nan 8.290 nan 0.000 0.465 267 L N -0.642 120.432 121.223 -0.248 0.000 2.848 267 L HA 0.191 4.531 4.340 0.001 0.000 0.240 267 L C -0.026 176.857 176.870 0.022 0.000 1.232 267 L CA -0.280 54.352 54.840 -0.346 0.000 1.031 267 L CB -0.864 40.962 42.059 -0.389 0.000 1.338 267 L HN 0.246 nan 8.230 nan 0.000 0.509 268 H N -1.407 117.705 119.070 0.070 0.000 2.848 268 H HA -0.043 4.513 4.556 0.001 0.000 0.341 268 H C 0.478 175.847 175.328 0.069 0.000 1.060 268 H CA -0.271 55.812 56.048 0.060 0.000 1.444 268 H CB 1.122 30.906 29.762 0.036 0.000 1.446 268 H HN 0.041 nan 8.280 nan 0.000 0.583 269 Y N 0.766 121.149 120.300 0.139 0.000 2.200 269 Y HA -0.177 4.374 4.550 0.001 0.000 0.290 269 Y C 1.291 176.641 175.900 -0.917 0.000 1.137 269 Y CA 1.177 59.131 58.100 -0.244 0.000 1.163 269 Y CB -0.033 38.394 38.460 -0.056 0.000 0.988 269 Y HN 0.629 nan 8.280 nan 0.000 0.518 270 D N 0.474 120.558 120.400 -0.528 0.000 2.338 270 D HA 0.065 4.706 4.640 0.001 0.000 0.255 270 D C -1.998 174.097 176.300 -0.343 0.000 1.237 270 D CA -2.159 51.408 54.000 -0.722 0.000 0.883 270 D CB 1.167 41.774 40.800 -0.322 0.000 1.087 270 D HN 0.024 nan 8.370 nan 0.000 0.485 271 P HA -0.105 nan 4.420 nan 0.000 0.218 271 P C 0.334 177.634 177.300 -0.001 0.000 1.146 271 P CA 0.963 64.019 63.100 -0.073 0.000 0.813 271 P CB 0.275 31.980 31.700 0.008 0.000 0.778 272 N N -1.492 117.203 118.700 -0.009 0.000 2.463 272 N HA -0.032 4.708 4.740 0.001 0.000 0.181 272 N C 1.266 176.790 175.510 0.023 0.000 1.078 272 N CA 0.647 53.711 53.050 0.023 0.000 0.902 272 N CB -0.102 38.408 38.487 0.038 0.000 0.970 272 N HN -0.000 nan 8.380 nan 0.000 0.451 273 K N 0.047 120.448 120.400 0.002 0.000 2.348 273 K HA 0.200 4.521 4.320 0.001 0.000 0.194 273 K C 0.302 176.979 176.600 0.128 0.000 1.052 273 K CA -0.043 56.257 56.287 0.021 0.000 1.004 273 K CB 0.382 32.824 32.500 -0.095 0.000 0.873 273 K HN 0.022 nan 8.250 nan 0.000 0.523 274 R N 1.092 121.671 120.500 0.132 0.000 2.640 274 R HA 0.066 4.407 4.340 0.001 0.000 0.270 274 R C -0.094 176.293 176.300 0.145 0.000 1.024 274 R CA 0.008 56.217 56.100 0.181 0.000 1.085 274 R CB 0.146 30.541 30.300 0.160 0.000 0.963 274 R HN 0.123 nan 8.270 nan 0.000 0.426 275 I N 2.910 123.560 120.570 0.133 0.000 2.692 275 I HA -0.055 4.116 4.170 0.001 0.000 0.284 275 I C 0.139 176.330 176.117 0.123 0.000 1.159 275 I CA 0.448 61.820 61.300 0.119 0.000 1.423 275 I CB 0.777 38.837 38.000 0.099 0.000 1.380 275 I HN 0.752 nan 8.210 nan 0.000 0.580 276 S N 5.822 121.595 115.700 0.122 0.000 2.616 276 S HA 0.487 4.958 4.470 0.001 0.000 0.277 276 S C 0.962 175.642 174.600 0.133 0.000 1.234 276 S CA -0.267 58.014 58.200 0.135 0.000 1.028 276 S CB 1.756 65.025 63.200 0.116 0.000 0.988 276 S HN 0.820 nan 8.310 nan 0.000 0.522 277 A N 2.290 125.202 122.820 0.153 0.000 1.873 277 A HA -0.166 4.154 4.320 0.001 0.000 0.218 277 A C 2.123 179.726 177.584 0.032 0.000 1.193 277 A CA 2.231 54.310 52.037 0.071 0.000 0.629 277 A CB -1.257 17.755 19.000 0.020 0.000 0.826 277 A HN 0.891 nan 8.150 nan 0.000 0.447 278 K N -0.205 120.223 120.400 0.047 0.000 2.077 278 K HA -0.196 4.125 4.320 0.001 0.000 0.213 278 K C 1.974 178.614 176.600 0.067 0.000 1.051 278 K CA 2.105 58.415 56.287 0.039 0.000 0.929 278 K CB -0.602 31.930 32.500 0.055 0.000 0.715 278 K HN 0.438 nan 8.250 nan 0.000 0.451 279 A N -0.293 122.583 122.820 0.094 0.000 1.968 279 A HA 0.073 4.394 4.320 0.001 0.000 0.217 279 A C 2.248 179.939 177.584 0.178 0.000 1.169 279 A CA 1.641 53.751 52.037 0.122 0.000 0.638 279 A CB -0.720 18.350 19.000 0.116 0.000 0.812 279 A HN 0.401 nan 8.150 nan 0.000 0.446 280 A N -0.238 122.692 122.820 0.184 0.000 2.015 280 A HA 0.044 4.364 4.320 0.001 0.000 0.219 280 A C 2.050 179.876 177.584 0.403 0.000 1.163 280 A CA 1.160 53.366 52.037 0.282 0.000 0.646 280 A CB -0.507 18.623 19.000 0.218 0.000 0.806 280 A HN 0.462 nan 8.150 nan 0.000 0.448 281 L N -1.029 120.311 121.223 0.195 0.000 2.131 281 L HA -0.175 4.166 4.340 0.001 0.000 0.210 281 L C 2.686 179.778 176.870 0.371 0.000 1.092 281 L CA 1.039 55.964 54.840 0.143 0.000 0.759 281 L CB -0.313 41.698 42.059 -0.080 0.000 0.903 281 L HN 0.449 nan 8.230 nan 0.000 0.435 282 A N -2.423 120.575 122.820 0.296 0.000 2.251 282 A HA -0.036 4.284 4.320 0.001 0.000 0.209 282 A C 0.879 178.624 177.584 0.268 0.000 1.187 282 A CA -0.161 52.027 52.037 0.252 0.000 0.823 282 A CB -0.577 18.515 19.000 0.153 0.000 0.846 282 A HN 0.288 nan 8.150 nan 0.000 0.486 283 H N 0.704 119.941 119.070 0.278 0.000 2.815 283 H HA 0.092 4.648 4.556 0.001 0.000 0.350 283 H C -1.744 173.680 175.328 0.159 0.000 1.080 283 H CA -1.032 55.133 56.048 0.194 0.000 1.433 283 H CB 1.179 31.049 29.762 0.181 0.000 1.432 283 H HN 0.026 nan 8.280 nan 0.000 0.592 284 P HA -0.149 nan 4.420 nan 0.000 0.223 284 P C 1.342 178.750 177.300 0.181 0.000 1.144 284 P CA 0.668 63.805 63.100 0.061 0.000 0.783 284 P CB -0.164 31.501 31.700 -0.059 0.000 0.771 285 F N -0.201 119.839 119.950 0.151 0.000 2.161 285 F HA -0.146 4.382 4.527 0.001 0.000 0.300 285 F C 1.472 177.048 175.800 -0.374 0.000 1.089 285 F CA 1.414 59.278 58.000 -0.227 0.000 1.282 285 F CB -0.665 37.994 39.000 -0.567 0.000 1.010 285 F HN -0.179 nan 8.300 nan 0.000 0.485 286 F N -0.242 119.760 119.950 0.087 0.000 2.773 286 F HA 0.089 4.616 4.527 0.001 0.000 0.304 286 F C 2.108 177.786 175.800 -0.204 0.000 1.129 286 F CA 0.107 58.016 58.000 -0.151 0.000 1.378 286 F CB -1.082 37.898 39.000 -0.034 0.000 1.095 286 F HN -0.017 nan 8.300 nan 0.000 0.565 287 Q N 1.295 121.087 119.800 -0.013 0.000 2.096 287 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 287 Q C 1.034 176.984 176.000 -0.084 0.000 0.982 287 Q CA 1.928 57.714 55.803 -0.027 0.000 0.850 287 Q CB -0.206 28.521 28.738 -0.018 0.000 0.901 287 Q HN 0.406 nan 8.270 nan 0.000 0.422 288 D N -0.991 119.331 120.400 -0.131 0.000 2.738 288 D HA 0.065 4.705 4.640 0.001 0.000 0.246 288 D C -0.401 175.792 176.300 -0.179 0.000 1.270 288 D CA -0.330 53.587 54.000 -0.138 0.000 0.833 288 D CB -0.291 40.436 40.800 -0.123 0.000 1.040 288 D HN 0.051 nan 8.370 nan 0.000 0.487 289 V N 1.198 120.982 119.914 -0.218 0.000 2.715 289 V HA 0.406 4.526 4.120 0.001 0.000 0.299 289 V C 0.604 176.567 176.094 -0.218 0.000 1.054 289 V CA 0.556 62.702 62.300 -0.256 0.000 1.077 289 V CB 1.053 32.639 31.823 -0.395 0.000 0.972 289 V HN 0.643 nan 8.190 nan 0.000 0.484 290 T N 3.083 117.537 114.554 -0.167 0.000 2.676 290 T HA 0.527 4.878 4.350 0.001 0.000 0.269 290 T C -0.413 174.228 174.700 -0.098 0.000 0.952 290 T CA -0.759 61.268 62.100 -0.122 0.000 1.040 290 T CB 1.487 70.296 68.868 -0.099 0.000 1.352 290 T HN 0.580 nan 8.240 nan 0.000 0.554 291 K N 1.991 122.346 120.400 -0.075 0.000 2.992 291 K HA 0.370 4.690 4.320 0.001 0.000 0.178 291 K C -2.610 173.950 176.600 -0.067 0.000 1.122 291 K CA -1.474 54.777 56.287 -0.059 0.000 0.926 291 K CB 0.583 33.063 32.500 -0.033 0.000 1.121 291 K HN 0.502 nan 8.250 nan 0.000 0.610 292 P HA 0.083 nan 4.420 nan 0.000 0.274 292 P C -0.368 176.871 177.300 -0.101 0.000 1.246 292 P CA -0.540 62.508 63.100 -0.088 0.000 0.795 292 P CB 1.054 32.698 31.700 -0.093 0.000 1.006 293 V N -1.778 118.083 119.914 -0.087 0.000 2.547 293 V HA 0.555 4.676 4.120 0.001 0.000 0.299 293 V C -2.116 173.920 176.094 -0.096 0.000 1.040 293 V CA -2.265 59.979 62.300 -0.093 0.000 0.913 293 V CB 0.823 32.591 31.823 -0.093 0.000 0.992 293 V HN 0.499 nan 8.190 nan 0.000 0.449 294 P HA 0.229 nan 4.420 nan 0.000 0.274 294 P C -0.794 176.503 177.300 -0.005 0.000 1.246 294 P CA -0.184 62.894 63.100 -0.037 0.000 0.795 294 P CB 0.506 32.078 31.700 -0.214 0.000 1.006 295 H N 1.509 120.684 119.070 0.175 0.000 2.746 295 H HA 0.232 4.789 4.556 0.001 0.000 0.269 295 H C 0.948 176.418 175.328 0.237 0.000 1.248 295 H CA -0.120 56.023 56.048 0.159 0.000 1.258 295 H CB 0.294 30.134 29.762 0.130 0.000 1.441 295 H HN 0.316 nan 8.280 nan 0.000 0.508 296 L N 2.298 123.658 121.223 0.229 0.000 2.117 296 L HA 0.026 4.367 4.340 0.001 0.000 0.200 296 L C 0.510 177.492 176.870 0.187 0.000 1.110 296 L CA 0.302 55.260 54.840 0.196 0.000 0.774 296 L CB 0.086 42.167 42.059 0.036 0.000 0.934 296 L HN 0.573 nan 8.230 nan 0.000 0.456 297 R N 0.307 120.883 120.500 0.127 0.000 3.125 297 R HA -0.151 4.190 4.340 0.001 0.000 0.258 297 R C -1.220 175.136 176.300 0.093 0.000 0.968 297 R CA 0.268 56.429 56.100 0.103 0.000 0.656 297 R CB -2.215 28.149 30.300 0.108 0.000 1.251 297 R HN 0.264 nan 8.270 nan 0.000 0.428 298 L N 0.000 121.265 121.223 0.069 0.000 2.949 298 L HA 0.000 4.341 4.340 0.001 0.000 0.249 298 L CA 0.000 54.891 54.840 0.085 0.000 0.813 298 L CB 0.000 42.099 42.059 0.066 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502