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 1kyi_1_F DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXA AKLINPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKXXXXGA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.546 174.600 -0.090 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.324 63.200 0.206 0.000 0.593 3 E N 0.603 120.620 120.200 -0.305 0.000 2.407 3 E HA 0.561 4.911 4.350 -0.000 0.000 0.279 3 E C -0.793 175.595 176.600 -0.353 0.000 1.012 3 E CA -0.494 55.730 56.400 -0.295 0.000 0.800 3 E CB 0.812 30.335 29.700 -0.294 0.000 1.276 3 E HN 0.135 nan 8.360 nan 0.000 0.452 4 M N 0.736 120.208 119.600 -0.214 0.000 2.081 4 M HA 0.182 4.662 4.480 -0.000 0.000 0.259 4 M C 0.709 176.871 176.300 -0.230 0.000 1.274 4 M CA 0.742 55.933 55.300 -0.181 0.000 1.103 4 M CB -0.033 32.503 32.600 -0.107 0.000 1.349 4 M HN 0.750 nan 8.290 nan 0.000 0.435 5 T N -3.189 111.265 114.554 -0.166 0.000 2.907 5 T HA 0.443 4.793 4.350 -0.000 0.000 0.290 5 T C -2.441 172.212 174.700 -0.078 0.000 1.066 5 T CA -1.850 60.160 62.100 -0.150 0.000 1.012 5 T CB 1.786 70.567 68.868 -0.145 0.000 1.184 5 T HN 0.262 nan 8.240 nan 0.000 0.522 6 P HA -0.086 nan 4.420 nan 0.000 0.213 6 P C 1.695 178.980 177.300 -0.025 0.000 1.176 6 P CA 1.327 64.415 63.100 -0.021 0.000 0.919 6 P CB 0.061 31.758 31.700 -0.004 0.000 0.791 7 R N -0.602 119.881 120.500 -0.028 0.000 2.120 7 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 7 R C 2.327 178.606 176.300 -0.034 0.000 1.123 7 R CA 1.366 57.450 56.100 -0.027 0.000 0.975 7 R CB -0.483 29.802 30.300 -0.025 0.000 0.866 7 R HN 0.284 nan 8.270 nan 0.000 0.446 8 E N 0.551 120.723 120.200 -0.047 0.000 2.051 8 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 8 E C 1.855 178.428 176.600 -0.046 0.000 0.991 8 E CA 1.231 57.599 56.400 -0.052 0.000 0.799 8 E CB 0.034 29.690 29.700 -0.074 0.000 0.748 8 E HN 0.277 nan 8.360 nan 0.000 0.449 9 I N -0.081 120.463 120.570 -0.044 0.000 2.252 9 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 9 I C 2.211 178.312 176.117 -0.027 0.000 1.102 9 I CA 0.548 61.827 61.300 -0.035 0.000 1.385 9 I CB -0.246 37.736 38.000 -0.030 0.000 1.064 9 I HN 0.038 nan 8.210 nan 0.000 0.414 10 V N 0.449 120.349 119.914 -0.023 0.000 2.392 10 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 10 V C 2.573 178.652 176.094 -0.025 0.000 1.059 10 V CA 2.099 64.388 62.300 -0.018 0.000 1.051 10 V CB -0.670 31.145 31.823 -0.014 0.000 0.658 10 V HN 0.376 nan 8.190 nan 0.000 0.455 11 S N -0.531 115.150 115.700 -0.031 0.000 2.368 11 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 11 S C 2.031 176.600 174.600 -0.053 0.000 1.030 11 S CA 1.656 59.831 58.200 -0.040 0.000 0.999 11 S CB -0.262 62.914 63.200 -0.039 0.000 0.844 11 S HN 0.668 nan 8.310 nan 0.000 0.459 12 E N 1.657 121.832 120.200 -0.041 0.000 2.051 12 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 12 E C 1.847 178.445 176.600 -0.003 0.000 0.991 12 E CA 1.106 57.486 56.400 -0.034 0.000 0.799 12 E CB -0.434 29.256 29.700 -0.016 0.000 0.748 12 E HN 0.479 nan 8.360 nan 0.000 0.449 13 L N 0.654 121.879 121.223 0.004 0.000 2.131 13 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 13 L C 1.751 178.626 176.870 0.008 0.000 1.092 13 L CA 1.111 55.969 54.840 0.030 0.000 0.759 13 L CB -0.437 41.622 42.059 0.000 0.000 0.903 13 L HN 0.107 nan 8.230 nan 0.000 0.435 14 D N 0.022 120.401 120.400 -0.037 0.000 2.309 14 D HA -0.177 4.463 4.640 -0.000 0.000 0.212 14 D C 2.023 178.249 176.300 -0.124 0.000 0.968 14 D CA 0.927 54.893 54.000 -0.057 0.000 0.882 14 D CB 0.007 40.775 40.800 -0.053 0.000 0.918 14 D HN 0.478 nan 8.370 nan 0.000 0.503 15 Q N -0.959 118.706 119.800 -0.226 0.000 2.472 15 Q HA -0.058 4.282 4.340 -0.000 0.000 0.208 15 Q C 0.724 176.314 176.000 -0.683 0.000 0.958 15 Q CA 0.708 56.185 55.803 -0.543 0.000 0.932 15 Q CB 0.267 28.500 28.738 -0.842 0.000 1.007 15 Q HN 0.496 nan 8.270 nan 0.000 0.508 16 H N -2.424 116.561 119.070 -0.141 0.000 3.436 16 H HA 0.221 4.777 4.556 -0.000 0.000 0.244 16 H C -0.666 174.636 175.328 -0.044 0.000 1.009 16 H CA -0.239 55.758 56.048 -0.084 0.000 1.129 16 H CB 1.163 30.875 29.762 -0.084 0.000 1.473 16 H HN -0.052 nan 8.280 nan 0.000 0.510 17 I N 1.910 122.523 120.570 0.072 0.000 2.433 17 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 17 I C -0.766 175.366 176.117 0.025 0.000 1.001 17 I CA -0.695 60.633 61.300 0.047 0.000 1.119 17 I CB 1.751 39.772 38.000 0.034 0.000 1.289 17 I HN 0.040 nan 8.210 nan 0.000 0.438 18 I N 5.235 125.826 120.570 0.034 0.000 2.365 18 I HA 0.587 4.757 4.170 -0.000 0.000 0.291 18 I C 1.015 177.146 176.117 0.023 0.000 1.004 18 I CA 0.134 61.449 61.300 0.024 0.000 1.311 18 I CB 0.118 38.140 38.000 0.036 0.000 1.401 18 I HN 0.833 nan 8.210 nan 0.000 0.491 19 G N 6.407 115.213 108.800 0.010 0.000 2.562 19 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.250 19 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.250 19 G C -0.411 174.497 174.900 0.014 0.000 1.269 19 G CA -0.364 44.740 45.100 0.008 0.000 0.919 19 G HN 0.645 nan 8.290 nan 0.000 0.574 20 Q N -2.634 117.176 119.800 0.017 0.000 2.448 20 Q HA -0.141 4.199 4.340 -0.000 0.000 0.357 20 Q C 1.300 177.312 176.000 0.019 0.000 1.443 20 Q CA 1.902 57.719 55.803 0.024 0.000 0.996 20 Q CB -2.045 26.714 28.738 0.034 0.000 1.180 20 Q HN 2.099 nan 8.270 nan 0.000 0.338 21 A N 1.080 123.909 122.820 0.014 0.000 1.850 21 A HA -0.113 4.207 4.320 -0.000 0.000 0.212 21 A C 1.543 179.135 177.584 0.015 0.000 1.208 21 A CA 1.209 53.252 52.037 0.010 0.000 0.609 21 A CB 0.013 19.016 19.000 0.005 0.000 0.860 21 A HN 0.485 nan 8.150 nan 0.000 0.448 22 D N 0.799 121.208 120.400 0.016 0.000 2.133 22 D HA -0.224 4.416 4.640 -0.000 0.000 0.192 22 D C 2.178 178.494 176.300 0.027 0.000 1.001 22 D CA 1.811 55.823 54.000 0.019 0.000 0.844 22 D CB -0.617 40.194 40.800 0.019 0.000 0.944 22 D HN 0.426 nan 8.370 nan 0.000 0.447 23 A N 1.355 124.195 122.820 0.034 0.000 1.851 23 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 23 A C 2.151 179.758 177.584 0.038 0.000 1.195 23 A CA 2.129 54.193 52.037 0.045 0.000 0.622 23 A CB -0.596 18.436 19.000 0.053 0.000 0.831 23 A HN 0.176 nan 8.150 nan 0.000 0.444 24 K N -0.988 119.428 120.400 0.026 0.000 2.020 24 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 24 K C 2.403 179.013 176.600 0.017 0.000 1.050 24 K CA 1.836 58.133 56.287 0.017 0.000 0.929 24 K CB -0.226 32.279 32.500 0.008 0.000 0.714 24 K HN 0.397 nan 8.250 nan 0.000 0.443 25 R N 0.342 120.852 120.500 0.017 0.000 2.094 25 R HA -0.225 4.115 4.340 -0.000 0.000 0.239 25 R C 2.334 178.649 176.300 0.025 0.000 1.137 25 R CA 1.732 57.842 56.100 0.017 0.000 0.943 25 R CB -0.468 29.841 30.300 0.015 0.000 0.850 25 R HN 0.288 nan 8.270 nan 0.000 0.433 26 A N 0.269 123.108 122.820 0.032 0.000 1.869 26 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 26 A C 2.261 179.874 177.584 0.048 0.000 1.203 26 A CA 2.481 54.543 52.037 0.041 0.000 0.638 26 A CB -1.152 17.877 19.000 0.049 0.000 0.831 26 A HN 0.338 nan 8.150 nan 0.000 0.450 27 V N -2.474 117.469 119.914 0.050 0.000 2.759 27 V HA 0.028 4.148 4.120 -0.000 0.000 0.256 27 V C 2.477 178.593 176.094 0.037 0.000 1.080 27 V CA 1.696 64.027 62.300 0.052 0.000 1.101 27 V CB -1.613 30.238 31.823 0.047 0.000 0.698 27 V HN 0.595 nan 8.190 nan 0.000 0.477 28 A N 2.048 124.884 122.820 0.027 0.000 1.854 28 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 28 A C 2.233 179.835 177.584 0.030 0.000 1.192 28 A CA 1.822 53.870 52.037 0.018 0.000 0.611 28 A CB -0.651 18.354 19.000 0.007 0.000 0.832 28 A HN 0.763 nan 8.150 nan 0.000 0.442 29 I N -2.162 118.429 120.570 0.035 0.000 2.700 29 I HA -0.094 4.076 4.170 -0.000 0.000 0.261 29 I C 2.065 178.217 176.117 0.059 0.000 1.219 29 I CA 1.433 62.761 61.300 0.046 0.000 1.463 29 I CB -0.208 37.817 38.000 0.042 0.000 1.092 29 I HN 0.229 nan 8.210 nan 0.000 0.452 30 A N 1.746 124.601 122.820 0.058 0.000 1.855 30 A HA -0.075 4.245 4.320 -0.000 0.000 0.213 30 A C 2.171 179.797 177.584 0.071 0.000 1.195 30 A CA 1.242 53.319 52.037 0.067 0.000 0.610 30 A CB -0.947 18.096 19.000 0.071 0.000 0.837 30 A HN 0.490 nan 8.150 nan 0.000 0.444 31 L N -0.348 120.911 121.223 0.061 0.000 2.265 31 L HA -0.054 4.286 4.340 -0.000 0.000 0.215 31 L C 2.172 179.093 176.870 0.085 0.000 1.117 31 L CA 2.063 56.939 54.840 0.061 0.000 0.782 31 L CB -0.632 41.448 42.059 0.035 0.000 0.914 31 L HN 0.372 nan 8.230 nan 0.000 0.441 32 R N -0.125 120.427 120.500 0.087 0.000 2.075 32 R HA -0.025 4.315 4.340 -0.000 0.000 0.226 32 R C 1.944 178.360 176.300 0.193 0.000 1.114 32 R CA 1.235 57.413 56.100 0.132 0.000 0.972 32 R CB -0.705 29.653 30.300 0.097 0.000 0.869 32 R HN 0.365 nan 8.270 nan 0.000 0.437 33 N N 0.615 119.394 118.700 0.132 0.000 2.513 33 N HA -0.159 4.581 4.740 -0.000 0.000 0.187 33 N C 1.391 176.960 175.510 0.099 0.000 1.056 33 N CA 0.717 53.833 53.050 0.110 0.000 0.907 33 N CB -0.104 38.430 38.487 0.079 0.000 0.954 33 N HN 0.126 nan 8.380 nan 0.000 0.445 34 R N -0.749 119.824 120.500 0.122 0.000 2.093 34 R HA -0.050 4.290 4.340 -0.000 0.000 0.224 34 R C 1.920 178.292 176.300 0.120 0.000 1.101 34 R CA 0.911 57.070 56.100 0.098 0.000 0.979 34 R CB -0.449 29.912 30.300 0.101 0.000 0.877 34 R HN 0.353 nan 8.270 nan 0.000 0.441 35 W N 0.584 121.881 121.300 -0.005 0.000 2.523 35 W HA 0.036 4.696 4.660 -0.000 0.000 0.278 35 W C 1.504 178.018 176.519 -0.007 0.000 1.236 35 W CA 0.790 58.131 57.345 -0.007 0.000 1.306 35 W CB 0.062 29.519 29.460 -0.004 0.000 1.101 35 W HN -0.080 nan 8.180 nan 0.000 0.577 36 R N 0.511 121.022 120.500 0.019 0.000 2.082 36 R HA -0.142 4.197 4.340 -0.000 0.000 0.234 36 R C 1.764 177.900 176.300 -0.274 0.000 1.136 36 R CA 1.468 57.439 56.100 -0.216 0.000 0.935 36 R CB -0.787 29.531 30.300 0.030 0.000 0.842 36 R HN 0.098 nan 8.270 nan 0.000 0.430 37 R N 0.738 121.154 120.500 -0.139 0.000 2.840 37 R HA -0.063 4.277 4.340 -0.000 0.000 0.282 37 R C 0.431 176.609 176.300 -0.203 0.000 1.133 37 R CA 0.478 56.495 56.100 -0.139 0.000 1.208 37 R CB 0.260 30.506 30.300 -0.089 0.000 1.160 37 R HN 0.199 nan 8.270 nan 0.000 0.576 38 M N -0.560 118.933 119.600 -0.177 0.000 2.908 38 M HA -0.295 4.185 4.480 -0.000 0.000 0.191 38 M C 0.400 176.558 176.300 -0.236 0.000 0.619 38 M CA 1.315 56.509 55.300 -0.176 0.000 0.709 38 M CB -0.901 31.611 32.600 -0.147 0.000 2.554 38 M HN 0.786 nan 8.290 nan 0.000 0.356 39 Q N -0.360 119.269 119.800 -0.285 0.000 2.254 39 Q HA 0.446 4.786 4.340 -0.000 0.000 0.259 39 Q C 0.147 176.025 176.000 -0.204 0.000 0.815 39 Q CA 0.234 55.841 55.803 -0.326 0.000 0.961 39 Q CB 0.720 29.123 28.738 -0.559 0.000 1.140 39 Q HN 0.626 nan 8.270 nan 0.000 0.502 40 L N 1.156 122.279 121.223 -0.167 0.000 2.464 40 L HA 0.098 4.438 4.340 -0.000 0.000 0.264 40 L C 1.303 178.127 176.870 -0.077 0.000 1.199 40 L CA -0.287 54.490 54.840 -0.106 0.000 0.818 40 L CB 0.278 42.287 42.059 -0.083 0.000 1.102 40 L HN 0.178 nan 8.230 nan 0.000 0.473 41 Q N 1.211 120.980 119.800 -0.052 0.000 1.708 41 Q HA -0.246 4.094 4.340 -0.000 0.000 0.378 41 Q C 1.317 177.300 176.000 -0.030 0.000 1.010 41 Q CA 2.750 58.531 55.803 -0.037 0.000 0.892 41 Q CB 0.104 28.828 28.738 -0.025 0.000 0.954 41 Q HN 0.680 nan 8.270 nan 0.000 0.405 42 E N -3.601 116.591 120.200 -0.014 0.000 2.349 42 E HA 0.121 4.471 4.350 -0.000 0.000 0.230 42 E C -1.641 174.973 176.600 0.024 0.000 1.073 42 E CA 0.338 56.736 56.400 -0.002 0.000 1.635 42 E CB -0.403 29.291 29.700 -0.010 0.000 3.361 42 E HN 0.257 nan 8.360 nan 0.000 1.066 43 P HA -0.057 nan 4.420 nan 0.000 0.213 43 P C 1.380 178.715 177.300 0.058 0.000 1.170 43 P CA 1.212 64.335 63.100 0.038 0.000 0.893 43 P CB 0.075 31.787 31.700 0.021 0.000 0.784 44 L N -1.202 120.040 121.223 0.031 0.000 2.141 44 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 44 L C 2.713 179.602 176.870 0.031 0.000 1.094 44 L CA 1.081 55.937 54.840 0.027 0.000 0.763 44 L CB -0.448 41.614 42.059 0.004 0.000 0.908 44 L HN -0.112 nan 8.230 nan 0.000 0.437 45 R N -0.625 119.887 120.500 0.021 0.000 2.119 45 R HA -0.276 4.064 4.340 -0.000 0.000 0.246 45 R C 2.332 178.658 176.300 0.044 0.000 1.146 45 R CA 1.985 58.084 56.100 -0.000 0.000 0.962 45 R CB -0.249 30.043 30.300 -0.013 0.000 0.863 45 R HN 0.347 nan 8.270 nan 0.000 0.442 46 H N 0.048 119.127 119.070 0.015 0.000 2.355 46 H HA 0.068 4.624 4.556 -0.000 0.000 0.303 46 H C 1.655 177.074 175.328 0.151 0.000 1.061 46 H CA 1.489 57.593 56.048 0.093 0.000 1.368 46 H CB 0.178 29.986 29.762 0.076 0.000 1.412 46 H HN 0.180 nan 8.280 nan 0.000 0.523 47 E N 0.347 120.597 120.200 0.084 0.000 2.130 47 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 47 E C 0.470 177.075 176.600 0.009 0.000 0.998 47 E CA 0.598 57.011 56.400 0.023 0.000 0.806 47 E CB -0.652 29.073 29.700 0.041 0.000 0.738 47 E HN 0.197 nan 8.360 nan 0.000 0.459 48 V N 2.550 122.489 119.914 0.042 0.000 2.508 48 V HA 0.079 4.199 4.120 -0.000 0.000 0.281 48 V C 0.117 176.279 176.094 0.113 0.000 1.041 48 V CA 0.271 62.601 62.300 0.050 0.000 1.016 48 V CB 0.827 32.669 31.823 0.032 0.000 0.984 48 V HN 0.296 nan 8.190 nan 0.000 0.478 49 T N 5.008 119.596 114.554 0.056 0.000 2.924 49 T HA 0.688 5.037 4.350 -0.000 0.000 0.291 49 T C -2.761 171.981 174.700 0.069 0.000 1.045 49 T CA -2.050 60.077 62.100 0.046 0.000 1.015 49 T CB 1.496 70.314 68.868 -0.082 0.000 1.103 49 T HN 0.505 nan 8.240 nan 0.000 0.496 50 P HA 0.172 nan 4.420 nan 0.000 0.265 50 P C -0.530 176.815 177.300 0.074 0.000 1.187 50 P CA -0.315 62.842 63.100 0.094 0.000 0.766 50 P CB 0.294 32.061 31.700 0.112 0.000 0.820 51 K N 3.061 123.504 120.400 0.072 0.000 2.291 51 K HA 0.231 4.551 4.320 -0.000 0.000 0.242 51 K C -0.080 176.565 176.600 0.075 0.000 1.098 51 K CA -0.413 55.910 56.287 0.060 0.000 1.036 51 K CB -0.227 32.302 32.500 0.049 0.000 1.655 51 K HN 0.394 nan 8.250 nan 0.000 0.432 52 N N 1.897 120.652 118.700 0.092 0.000 2.283 52 N HA -0.023 4.717 4.740 -0.000 0.000 0.236 52 N C 0.240 175.807 175.510 0.094 0.000 1.252 52 N CA 0.594 53.717 53.050 0.121 0.000 0.856 52 N CB 0.773 39.347 38.487 0.145 0.000 1.099 52 N HN 0.336 nan 8.380 nan 0.000 0.444 53 I N 1.226 121.864 120.570 0.113 0.000 2.530 53 I HA 0.260 4.430 4.170 -0.000 0.000 0.297 53 I C -0.379 175.794 176.117 0.093 0.000 1.011 53 I CA -0.868 60.490 61.300 0.097 0.000 1.107 53 I CB 1.814 39.883 38.000 0.115 0.000 1.285 53 I HN 0.217 nan 8.210 nan 0.000 0.436 54 L N 7.024 128.288 121.223 0.068 0.000 2.318 54 L HA 0.537 4.877 4.340 -0.000 0.000 0.277 54 L C -0.770 176.148 176.870 0.081 0.000 1.008 54 L CA -0.107 54.774 54.840 0.068 0.000 0.846 54 L CB 0.911 42.986 42.059 0.027 0.000 1.220 54 L HN 0.531 nan 8.230 nan 0.000 0.423 55 M N 6.089 125.763 119.600 0.124 0.000 2.188 55 M HA 0.421 4.901 4.480 -0.000 0.000 0.357 55 M C -0.883 175.512 176.300 0.158 0.000 1.204 55 M CA -0.055 55.328 55.300 0.138 0.000 1.095 55 M CB 1.256 33.971 32.600 0.191 0.000 1.604 55 M HN 0.467 nan 8.290 nan 0.000 0.464 56 I N 2.749 123.395 120.570 0.125 0.000 2.420 56 I HA 0.676 4.846 4.170 -0.000 0.000 0.282 56 I C 0.172 176.370 176.117 0.134 0.000 1.019 56 I CA -0.225 61.171 61.300 0.160 0.000 1.130 56 I CB 1.619 39.654 38.000 0.059 0.000 1.262 56 I HN 0.806 nan 8.210 nan 0.000 0.454 57 G N 6.342 115.233 108.800 0.153 0.000 2.646 57 G HA2 0.590 4.550 3.960 -0.000 0.000 0.291 57 G HA3 0.590 4.550 3.960 -0.000 0.000 0.291 57 G C -3.261 171.705 174.900 0.109 0.000 1.445 57 G CA -0.993 44.176 45.100 0.114 0.000 0.814 57 G HN 0.208 nan 8.290 nan 0.000 0.495 58 P HA 0.203 nan 4.420 nan 0.000 0.275 58 P C 0.206 177.552 177.300 0.077 0.000 1.270 58 P CA 0.049 63.193 63.100 0.073 0.000 0.791 58 P CB 0.162 31.898 31.700 0.060 0.000 1.089 59 T N -0.622 113.971 114.554 0.064 0.000 2.902 59 T HA 0.306 4.656 4.350 -0.000 0.000 0.301 59 T C 1.058 175.808 174.700 0.085 0.000 1.012 59 T CA 0.892 63.032 62.100 0.067 0.000 1.151 59 T CB -0.887 68.010 68.868 0.049 0.000 0.946 59 T HN 0.833 nan 8.240 nan 0.000 0.542 60 G N 2.038 110.891 108.800 0.088 0.000 2.372 60 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.290 60 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.290 60 G C 0.471 175.442 174.900 0.119 0.000 0.965 60 G CA 0.198 45.356 45.100 0.096 0.000 1.263 60 G HN 1.417 nan 8.290 nan 0.000 0.498 61 V N -1.890 118.089 119.914 0.109 0.000 3.346 61 V HA 0.722 4.842 4.120 -0.000 0.000 0.309 61 V C 1.607 177.757 176.094 0.093 0.000 1.457 61 V CA 0.733 63.097 62.300 0.108 0.000 1.069 61 V CB 0.094 31.972 31.823 0.091 0.000 0.944 61 V HN 2.179 nan 8.190 nan 0.000 0.449 62 G N 0.721 109.571 108.800 0.084 0.000 2.229 62 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.189 62 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.189 62 G C 0.808 175.736 174.900 0.047 0.000 1.000 62 G CA 0.261 45.396 45.100 0.058 0.000 0.663 62 G HN 0.389 nan 8.290 nan 0.000 0.493 63 K N 0.073 120.528 120.400 0.093 0.000 2.059 63 K HA -0.131 4.189 4.320 -0.000 0.000 0.212 63 K C 2.506 179.124 176.600 0.031 0.000 1.050 63 K CA 2.143 58.520 56.287 0.149 0.000 0.927 63 K CB -0.278 32.384 32.500 0.270 0.000 0.714 63 K HN 0.419 nan 8.250 nan 0.000 0.447 64 T N 0.783 115.300 114.554 -0.062 0.000 2.851 64 T HA -0.056 4.294 4.350 -0.000 0.000 0.262 64 T C 1.637 176.146 174.700 -0.319 0.000 1.043 64 T CA 0.692 62.561 62.100 -0.384 0.000 1.140 64 T CB -0.027 68.725 68.868 -0.193 0.000 0.872 64 T HN 0.151 nan 8.240 nan 0.000 0.446 65 E N 1.161 121.263 120.200 -0.162 0.000 2.085 65 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 65 E C 2.222 178.711 176.600 -0.185 0.000 0.994 65 E CA 0.850 57.156 56.400 -0.157 0.000 0.801 65 E CB -0.386 29.271 29.700 -0.072 0.000 0.743 65 E HN 0.512 nan 8.360 nan 0.000 0.453 66 I N 0.687 121.180 120.570 -0.128 0.000 2.208 66 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 66 I C 2.441 178.458 176.117 -0.166 0.000 1.097 66 I CA 1.302 62.539 61.300 -0.104 0.000 1.363 66 I CB -0.365 37.616 38.000 -0.032 0.000 1.051 66 I HN 0.021 nan 8.210 nan 0.000 0.413 67 A N 0.358 123.037 122.820 -0.235 0.000 1.929 67 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 67 A C 2.443 179.683 177.584 -0.573 0.000 1.176 67 A CA 1.178 53.054 52.037 -0.269 0.000 0.628 67 A CB -0.512 18.328 19.000 -0.267 0.000 0.816 67 A HN 0.292 nan 8.150 nan 0.000 0.444 68 R N -0.791 119.307 120.500 -0.671 0.000 2.092 68 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 68 R C 2.219 178.147 176.300 -0.619 0.000 1.119 68 R CA 1.052 56.607 56.100 -0.909 0.000 0.970 68 R CB -0.105 29.877 30.300 -0.530 0.000 0.864 68 R HN 0.295 nan 8.270 nan 0.000 0.440 69 R N 0.408 120.657 120.500 -0.419 0.000 2.090 69 R HA -0.090 4.250 4.340 -0.000 0.000 0.228 69 R C 2.213 178.355 176.300 -0.263 0.000 1.110 69 R CA 0.613 56.509 56.100 -0.340 0.000 0.973 69 R CB -0.830 29.285 30.300 -0.308 0.000 0.869 69 R HN 0.224 nan 8.270 nan 0.000 0.440 70 L N 1.035 122.115 121.223 -0.239 0.000 2.012 70 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 70 L C 2.242 179.018 176.870 -0.157 0.000 1.073 70 L CA 2.120 56.869 54.840 -0.151 0.000 0.748 70 L CB -0.698 41.300 42.059 -0.100 0.000 0.891 70 L HN 0.155 nan 8.230 nan 0.000 0.431 71 A N -0.911 121.758 122.820 -0.253 0.000 1.902 71 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 71 A C 2.333 179.819 177.584 -0.164 0.000 1.181 71 A CA 1.873 53.791 52.037 -0.198 0.000 0.623 71 A CB -0.589 18.206 19.000 -0.342 0.000 0.818 71 A HN 0.406 nan 8.150 nan 0.000 0.443 72 K N 0.240 120.504 120.400 -0.226 0.000 2.026 72 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 72 K C 1.701 178.237 176.600 -0.106 0.000 1.048 72 K CA 1.793 57.982 56.287 -0.163 0.000 0.929 72 K CB -0.651 31.726 32.500 -0.205 0.000 0.713 72 K HN 0.536 nan 8.250 nan 0.000 0.439 73 L N -2.086 119.073 121.223 -0.107 0.000 2.552 73 L HA 0.307 4.647 4.340 -0.000 0.000 0.227 73 L C 1.530 178.371 176.870 -0.047 0.000 1.146 73 L CA 1.552 56.353 54.840 -0.065 0.000 0.858 73 L CB -0.340 41.685 42.059 -0.057 0.000 0.969 73 L HN 0.050 nan 8.230 nan 0.000 0.451 74 A N -0.236 122.556 122.820 -0.048 0.000 2.390 74 A HA 0.187 4.507 4.320 -0.000 0.000 0.232 74 A C 0.965 178.540 177.584 -0.015 0.000 1.233 74 A CA 0.213 52.235 52.037 -0.024 0.000 0.907 74 A CB -0.674 18.318 19.000 -0.014 0.000 0.967 74 A HN 0.544 nan 8.150 nan 0.000 0.512 75 N N -0.862 117.823 118.700 -0.026 0.000 2.688 75 N HA -0.166 4.574 4.740 -0.000 0.000 0.258 75 N C -0.276 175.235 175.510 0.001 0.000 1.016 75 N CA 0.810 53.851 53.050 -0.015 0.000 0.747 75 N CB -1.236 37.246 38.487 -0.009 0.000 0.895 75 N HN 0.800 nan 8.380 nan 0.000 0.543 76 A N 0.803 123.627 122.820 0.007 0.000 2.355 76 A HA 0.779 5.099 4.320 -0.000 0.000 0.324 76 A C -2.525 175.098 177.584 0.065 0.000 1.117 76 A CA -1.524 50.532 52.037 0.032 0.000 0.785 76 A CB 1.206 20.229 19.000 0.039 0.000 1.254 76 A HN 0.250 nan 8.150 nan 0.000 0.453 77 P HA 0.335 nan 4.420 nan 0.000 0.267 77 P C -1.090 176.305 177.300 0.157 0.000 1.205 77 P CA 0.509 63.657 63.100 0.080 0.000 0.765 77 P CB 0.106 31.827 31.700 0.035 0.000 0.828 78 F N 4.797 124.738 119.950 -0.015 0.000 2.599 78 F HA 0.742 5.269 4.527 -0.000 0.000 0.311 78 F C -1.458 174.350 175.800 0.013 0.000 1.076 78 F CA -1.176 56.819 58.000 -0.009 0.000 0.937 78 F CB 1.503 40.490 39.000 -0.021 0.000 1.282 78 F HN 0.173 nan 8.300 nan 0.000 0.460 79 I N 4.377 124.389 120.570 -0.930 0.000 2.710 79 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 79 I C -2.017 173.678 176.117 -0.703 0.000 1.318 79 I CA -0.571 60.377 61.300 -0.587 0.000 1.045 79 I CB 1.898 39.766 38.000 -0.221 0.000 1.307 79 I HN 0.654 nan 8.210 nan 0.000 0.424 80 K N 7.134 127.323 120.400 -0.351 0.000 2.207 80 K HA 0.894 5.214 4.320 -0.000 0.000 0.255 80 K C -1.579 175.048 176.600 0.045 0.000 0.941 80 K CA -0.617 55.645 56.287 -0.040 0.000 0.825 80 K CB 1.831 34.426 32.500 0.159 0.000 1.119 80 K HN 0.676 nan 8.250 nan 0.000 0.430 81 V N -0.145 119.824 119.914 0.092 0.000 2.971 81 V HA 0.479 4.599 4.120 -0.000 0.000 0.309 81 V C -1.087 175.049 176.094 0.070 0.000 1.130 81 V CA -1.030 61.321 62.300 0.085 0.000 0.964 81 V CB 1.700 33.619 31.823 0.160 0.000 1.029 81 V HN 0.888 nan 8.190 nan 0.000 0.427 82 E N 2.162 122.373 120.200 0.019 0.000 2.313 82 E HA 0.677 5.027 4.350 -0.000 0.000 0.276 82 E C 1.081 177.702 176.600 0.034 0.000 1.031 82 E CA 0.513 56.911 56.400 -0.003 0.000 0.857 82 E CB 1.837 31.508 29.700 -0.047 0.000 1.040 82 E HN 1.007 nan 8.360 nan 0.000 0.408 83 A N 2.613 125.464 122.820 0.052 0.000 1.969 83 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 83 A C 1.968 179.644 177.584 0.152 0.000 1.169 83 A CA 1.873 53.994 52.037 0.139 0.000 0.635 83 A CB -0.823 18.201 19.000 0.040 0.000 0.810 83 A HN 0.755 nan 8.150 nan 0.000 0.445 84 T N -1.784 112.783 114.554 0.021 0.000 3.007 84 T HA -0.079 4.271 4.350 -0.000 0.000 0.270 84 T C 1.626 176.264 174.700 -0.102 0.000 1.107 84 T CA 1.291 63.382 62.100 -0.016 0.000 1.118 84 T CB -0.328 68.514 68.868 -0.043 0.000 0.889 84 T HN 0.542 nan 8.240 nan 0.000 0.506 85 K N 0.660 120.907 120.400 -0.255 0.000 2.442 85 K HA -0.083 4.237 4.320 -0.000 0.000 0.200 85 K C 0.048 176.189 176.600 -0.766 0.000 1.045 85 K CA 0.936 56.887 56.287 -0.560 0.000 0.937 85 K CB -0.291 31.721 32.500 -0.813 0.000 0.757 85 K HN 0.547 nan 8.250 nan 0.000 0.474 86 F N -0.038 119.899 119.950 -0.022 0.000 2.735 86 F HA 0.205 4.732 4.527 -0.000 0.000 0.304 86 F C 0.548 176.335 175.800 -0.022 0.000 1.119 86 F CA -0.722 57.266 58.000 -0.020 0.000 1.280 86 F CB 0.391 39.378 39.000 -0.022 0.000 0.994 86 F HN -0.247 nan 8.300 nan 0.000 0.520 96 V N 3.713 123.582 119.914 -0.074 0.000 2.591 96 V HA -0.085 4.035 4.120 -0.000 0.000 0.249 96 V C 0.922 176.923 176.094 -0.155 0.000 1.053 96 V CA 2.035 64.104 62.300 -0.386 0.000 1.068 96 V CB 0.020 31.525 31.823 -0.530 0.000 0.689 96 V HN 0.697 nan 8.190 nan 0.000 0.462 97 D N 0.121 120.484 120.400 -0.062 0.000 2.351 97 D HA -0.121 4.519 4.640 -0.000 0.000 0.216 97 D C 2.307 178.623 176.300 0.027 0.000 0.968 97 D CA 1.373 55.364 54.000 -0.015 0.000 0.899 97 D CB -0.118 40.679 40.800 -0.005 0.000 0.907 97 D HN 0.656 nan 8.370 nan 0.000 0.514 98 S N 0.666 116.403 115.700 0.061 0.000 2.383 98 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 98 S C 2.182 176.836 174.600 0.090 0.000 1.030 98 S CA 0.410 58.664 58.200 0.089 0.000 1.002 98 S CB -0.606 62.677 63.200 0.138 0.000 0.829 98 S HN 0.270 nan 8.310 nan 0.000 0.467 99 I N 1.316 121.946 120.570 0.100 0.000 2.145 99 I HA -0.198 3.972 4.170 -0.000 0.000 0.244 99 I C 2.251 178.402 176.117 0.058 0.000 1.075 99 I CA 1.408 62.764 61.300 0.093 0.000 1.332 99 I CB -0.453 37.599 38.000 0.085 0.000 1.033 99 I HN 0.324 nan 8.210 nan 0.000 0.410 100 I N 0.199 120.801 120.570 0.054 0.000 2.353 100 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 100 I C 2.587 178.732 176.117 0.047 0.000 1.119 100 I CA 1.282 62.609 61.300 0.046 0.000 1.417 100 I CB -1.352 36.679 38.000 0.052 0.000 1.078 100 I HN 0.236 nan 8.210 nan 0.000 0.421 101 R N 0.929 121.460 120.500 0.052 0.000 2.083 101 R HA -0.204 4.135 4.340 -0.000 0.000 0.237 101 R C 1.862 178.201 176.300 0.065 0.000 1.137 101 R CA 1.899 58.034 56.100 0.058 0.000 0.951 101 R CB -0.027 30.302 30.300 0.048 0.000 0.851 101 R HN 0.285 nan 8.270 nan 0.000 0.434 102 D N 0.176 120.609 120.400 0.055 0.000 2.144 102 D HA -0.146 4.494 4.640 -0.000 0.000 0.200 102 D C 1.732 178.054 176.300 0.037 0.000 0.978 102 D CA 0.678 54.707 54.000 0.048 0.000 0.833 102 D CB -0.152 40.673 40.800 0.042 0.000 0.961 102 D HN 0.142 nan 8.370 nan 0.000 0.470 103 L N 0.613 121.850 121.223 0.022 0.000 2.131 103 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 103 L C 1.984 178.866 176.870 0.020 0.000 1.092 103 L CA 1.565 56.406 54.840 0.003 0.000 0.759 103 L CB -0.626 41.420 42.059 -0.022 0.000 0.903 103 L HN -0.070 nan 8.230 nan 0.000 0.435 104 T N -0.995 113.584 114.554 0.042 0.000 2.857 104 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 104 T C 1.468 176.197 174.700 0.048 0.000 1.048 104 T CA 1.196 63.326 62.100 0.050 0.000 1.139 104 T CB -0.272 68.659 68.868 0.105 0.000 0.874 104 T HN 0.348 nan 8.240 nan 0.000 0.455 105 D N 1.016 121.475 120.400 0.098 0.000 2.123 105 D HA -0.083 4.557 4.640 -0.000 0.000 0.196 105 D C 2.334 178.659 176.300 0.042 0.000 0.992 105 D CA 1.011 55.076 54.000 0.109 0.000 0.833 105 D CB -0.413 40.452 40.800 0.109 0.000 0.954 105 D HN 0.284 nan 8.370 nan 0.000 0.455 106 S N -0.083 115.638 115.700 0.035 0.000 2.370 106 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 106 S C 1.979 176.585 174.600 0.010 0.000 1.033 106 S CA 1.611 59.828 58.200 0.029 0.000 1.011 106 S CB -0.091 63.133 63.200 0.039 0.000 0.852 106 S HN 0.269 nan 8.310 nan 0.000 0.457 107 A N 1.534 124.349 122.820 -0.007 0.000 1.855 107 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 107 A C 2.190 179.734 177.584 -0.067 0.000 1.191 107 A CA 1.957 53.977 52.037 -0.028 0.000 0.613 107 A CB -0.951 18.030 19.000 -0.032 0.000 0.829 107 A HN 0.621 nan 8.150 nan 0.000 0.442 108 M N 0.470 119.987 119.600 -0.139 0.000 2.103 108 M HA -0.251 4.229 4.480 -0.000 0.000 0.255 108 M C 1.937 178.183 176.300 -0.090 0.000 1.074 108 M CA 2.642 57.819 55.300 -0.206 0.000 1.090 108 M CB -0.525 31.832 32.600 -0.405 0.000 1.325 108 M HN 0.437 nan 8.290 nan 0.000 0.403 109 K N -0.906 119.468 120.400 -0.044 0.000 2.148 109 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 109 K C 1.837 178.431 176.600 -0.010 0.000 1.050 109 K CA 1.331 57.611 56.287 -0.012 0.000 0.942 109 K CB -0.256 32.249 32.500 0.008 0.000 0.724 109 K HN 0.416 nan 8.250 nan 0.000 0.446 110 L N 0.347 121.562 121.223 -0.013 0.000 2.240 110 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 110 L C 1.722 178.585 176.870 -0.011 0.000 1.106 110 L CA 0.901 55.737 54.840 -0.006 0.000 0.793 110 L CB 0.295 42.355 42.059 0.001 0.000 0.927 110 L HN -0.043 nan 8.230 nan 0.000 0.446 111 V N -1.178 118.722 119.914 -0.023 0.000 2.575 111 V HA -0.043 4.077 4.120 -0.000 0.000 0.242 111 V C 2.490 178.573 176.094 -0.019 0.000 1.045 111 V CA 1.066 63.353 62.300 -0.022 0.000 1.065 111 V CB -0.378 31.425 31.823 -0.034 0.000 0.717 111 V HN 0.377 nan 8.190 nan 0.000 0.467 112 R N 0.133 120.619 120.500 -0.023 0.000 2.241 112 R HA -0.227 4.113 4.340 -0.000 0.000 0.224 112 R C 2.176 178.472 176.300 -0.006 0.000 1.101 112 R CA 1.447 57.538 56.100 -0.014 0.000 0.995 112 R CB -0.024 30.268 30.300 -0.013 0.000 0.870 112 R HN 0.469 nan 8.270 nan 0.000 0.463 113 Q N 0.395 120.192 119.800 -0.006 0.000 2.172 113 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 113 Q C 1.631 177.630 176.000 -0.002 0.000 0.964 113 Q CA 1.555 57.356 55.803 -0.002 0.000 0.855 113 Q CB 0.229 28.966 28.738 -0.002 0.000 0.918 113 Q HN 0.454 nan 8.270 nan 0.000 0.444 114 Q N -0.639 119.159 119.800 -0.003 0.000 2.187 114 Q HA -0.099 4.241 4.340 -0.000 0.000 0.199 114 Q C 1.675 177.675 176.000 -0.001 0.000 0.957 114 Q CA 0.954 56.756 55.803 -0.002 0.000 0.857 114 Q CB 0.168 28.905 28.738 -0.002 0.000 0.929 114 Q HN 0.360 nan 8.270 nan 0.000 0.453 115 E N 1.084 121.283 120.200 -0.002 0.000 2.016 115 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 115 E C 1.267 177.868 176.600 0.001 0.000 0.985 115 E CA 0.755 57.155 56.400 -0.000 0.000 0.802 115 E CB -0.068 29.632 29.700 -0.001 0.000 0.762 115 E HN 0.355 nan 8.360 nan 0.000 0.448 116 I N 1.057 121.628 120.570 0.002 0.000 2.848 116 I HA 0.030 4.200 4.170 -0.000 0.000 0.274 116 I C 0.830 176.949 176.117 0.002 0.000 1.049 116 I CA 0.213 61.515 61.300 0.003 0.000 2.038 116 I CB -0.401 37.602 38.000 0.004 0.000 1.403 116 I HN -0.004 nan 8.210 nan 0.000 0.847 117 A N 2.251 125.073 122.820 0.002 0.000 2.642 117 A HA 0.099 4.419 4.320 -0.000 0.000 0.164 117 A C 1.016 178.601 177.584 0.002 0.000 1.594 117 A CA -0.338 51.700 52.037 0.002 0.000 1.137 117 A CB 0.252 19.253 19.000 0.001 0.000 1.353 117 A HN 0.336 nan 8.150 nan 0.000 0.450 118 K N 0.793 121.195 120.400 0.002 0.000 2.934 118 K HA 0.426 4.746 4.320 -0.000 0.000 0.210 118 K C -0.842 175.760 176.600 0.002 0.000 1.122 118 K CA -0.036 56.253 56.287 0.002 0.000 1.033 118 K CB -0.129 32.373 32.500 0.002 0.000 0.779 118 K HN 0.491 nan 8.250 nan 0.000 0.459 232 A N 0.063 122.886 122.820 0.005 0.000 2.572 232 A HA 0.930 5.250 4.320 -0.000 0.000 0.295 232 A C -0.884 176.703 177.584 0.005 0.000 1.072 232 A CA -0.557 51.483 52.037 0.005 0.000 0.691 232 A CB 1.757 20.760 19.000 0.005 0.000 1.291 232 A HN 0.986 nan 8.150 nan 0.000 0.404 233 K N 1.150 121.553 120.400 0.005 0.000 2.592 233 K HA 0.515 4.835 4.320 -0.000 0.000 0.265 233 K C -1.535 175.068 176.600 0.006 0.000 1.006 233 K CA -0.221 56.069 56.287 0.006 0.000 0.907 233 K CB 0.855 33.359 32.500 0.006 0.000 1.309 233 K HN 0.773 nan 8.250 nan 0.000 0.452 234 L N 4.481 125.708 121.223 0.006 0.000 2.877 234 L HA 0.203 4.543 4.340 -0.000 0.000 0.275 234 L C 0.820 177.694 176.870 0.007 0.000 1.027 234 L CA -0.085 54.759 54.840 0.006 0.000 1.135 234 L CB 0.000 42.062 42.059 0.005 0.000 2.080 234 L HN 0.734 nan 8.230 nan 0.000 0.560 235 I N 1.188 121.763 120.570 0.008 0.000 4.823 235 I HA -0.480 3.690 4.170 -0.000 0.000 0.049 235 I C 0.959 177.082 176.117 0.011 0.000 0.634 235 I CA 2.344 63.650 61.300 0.010 0.000 0.421 235 I CB -1.853 36.154 38.000 0.012 0.000 0.440 235 I HN 0.783 nan 8.210 nan 0.000 0.158 236 N N 1.227 119.934 118.700 0.012 0.000 2.482 236 N HA -0.134 4.606 4.740 -0.000 0.000 0.288 236 N C -1.747 173.772 175.510 0.016 0.000 1.319 236 N CA 0.756 53.814 53.050 0.012 0.000 0.671 236 N CB -0.081 38.411 38.487 0.009 0.000 0.911 236 N HN 0.204 nan 8.380 nan 0.000 0.531 237 P HA -0.181 nan 4.420 nan 0.000 0.214 237 P C 1.180 178.498 177.300 0.030 0.000 1.169 237 P CA 1.456 64.574 63.100 0.030 0.000 0.908 237 P CB 0.152 31.871 31.700 0.031 0.000 0.791 238 E N -0.153 120.061 120.200 0.024 0.000 2.171 238 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 238 E C 1.981 178.591 176.600 0.018 0.000 0.997 238 E CA 1.126 57.540 56.400 0.022 0.000 0.810 238 E CB -0.632 29.078 29.700 0.017 0.000 0.738 238 E HN 0.522 nan 8.360 nan 0.000 0.467 239 E N 0.643 120.851 120.200 0.014 0.000 1.999 239 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 239 E C 2.203 178.807 176.600 0.006 0.000 0.995 239 E CA 0.559 56.964 56.400 0.009 0.000 0.825 239 E CB -0.113 29.591 29.700 0.007 0.000 0.777 239 E HN 0.081 nan 8.360 nan 0.000 0.459 240 L N 1.800 123.025 121.223 0.004 0.000 1.963 240 L HA -0.279 4.061 4.340 -0.000 0.000 0.220 240 L C 2.261 179.121 176.870 -0.017 0.000 1.076 240 L CA 2.186 57.022 54.840 -0.007 0.000 0.772 240 L CB -0.620 41.435 42.059 -0.006 0.000 0.892 240 L HN 0.131 nan 8.230 nan 0.000 0.435 241 K N -1.175 119.224 120.400 -0.001 0.000 2.077 241 K HA -0.329 3.991 4.320 -0.000 0.000 0.213 241 K C 2.141 178.741 176.600 -0.001 0.000 1.051 241 K CA 2.118 58.406 56.287 0.002 0.000 0.929 241 K CB -0.372 32.170 32.500 0.071 0.000 0.715 241 K HN 0.397 nan 8.250 nan 0.000 0.451 242 Q N 1.473 121.279 119.800 0.010 0.000 2.002 242 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 242 Q C 1.962 177.962 176.000 -0.001 0.000 0.988 242 Q CA 1.984 57.793 55.803 0.010 0.000 0.843 242 Q CB -0.173 28.571 28.738 0.011 0.000 0.908 242 Q HN 0.206 nan 8.270 nan 0.000 0.420 243 K N -0.972 119.424 120.400 -0.006 0.000 2.113 243 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 243 K C 1.806 178.394 176.600 -0.020 0.000 1.047 243 K CA 1.349 57.630 56.287 -0.010 0.000 0.928 243 K CB -0.306 32.188 32.500 -0.010 0.000 0.716 243 K HN 0.295 nan 8.250 nan 0.000 0.446 244 A N 1.164 123.959 122.820 -0.041 0.000 1.872 244 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 244 A C 2.067 179.623 177.584 -0.046 0.000 1.187 244 A CA 1.170 53.168 52.037 -0.066 0.000 0.614 244 A CB -0.481 18.434 19.000 -0.142 0.000 0.826 244 A HN 0.330 nan 8.150 nan 0.000 0.442 245 I N 0.034 120.585 120.570 -0.032 0.000 2.335 245 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 245 I C 1.743 177.867 176.117 0.011 0.000 1.129 245 I CA 1.514 62.814 61.300 0.001 0.000 1.402 245 I CB -0.329 37.685 38.000 0.024 0.000 1.069 245 I HN 0.344 nan 8.210 nan 0.000 0.424 246 D N 0.796 121.200 120.400 0.007 0.000 2.117 246 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 246 D C 2.259 178.566 176.300 0.011 0.000 0.982 246 D CA 1.370 55.378 54.000 0.013 0.000 0.828 246 D CB -0.003 40.802 40.800 0.008 0.000 0.967 246 D HN 0.327 nan 8.370 nan 0.000 0.464 247 A N 0.858 123.680 122.820 0.003 0.000 1.948 247 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 247 A C 2.538 180.128 177.584 0.010 0.000 1.177 247 A CA 1.395 53.434 52.037 0.005 0.000 0.636 247 A CB -0.712 18.286 19.000 -0.003 0.000 0.815 247 A HN 0.147 nan 8.150 nan 0.000 0.449 248 V N -0.264 119.655 119.914 0.008 0.000 2.244 248 V HA -0.246 3.874 4.120 -0.000 0.000 0.244 248 V C 2.369 178.475 176.094 0.021 0.000 1.042 248 V CA 2.175 64.481 62.300 0.010 0.000 1.006 248 V CB -0.970 30.860 31.823 0.012 0.000 0.641 248 V HN 0.629 nan 8.190 nan 0.000 0.446 249 E N -0.327 119.896 120.200 0.038 0.000 2.160 249 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 249 E C 2.381 179.028 176.600 0.079 0.000 0.991 249 E CA 1.265 57.706 56.400 0.069 0.000 0.810 249 E CB -0.064 29.684 29.700 0.081 0.000 0.742 249 E HN 0.584 nan 8.360 nan 0.000 0.466 250 Q N 0.029 119.855 119.800 0.043 0.000 2.036 250 Q HA 0.013 4.353 4.340 -0.000 0.000 0.195 250 Q C 0.972 176.991 176.000 0.030 0.000 0.971 250 Q CA 0.933 56.751 55.803 0.024 0.000 0.826 250 Q CB 0.077 28.820 28.738 0.008 0.000 0.896 250 Q HN 0.353 nan 8.270 nan 0.000 0.449 251 N N 0.363 119.079 118.700 0.028 0.000 2.433 251 N HA 0.214 4.954 4.740 -0.000 0.000 0.270 251 N C 0.073 175.597 175.510 0.023 0.000 1.354 251 N CA 0.044 53.112 53.050 0.030 0.000 0.889 251 N CB 1.167 39.674 38.487 0.034 0.000 1.285 251 N HN -0.011 nan 8.380 nan 0.000 0.503 252 G N 0.796 109.598 108.800 0.003 0.000 2.483 252 G HA2 0.537 4.497 3.960 -0.000 0.000 0.248 252 G HA3 0.537 4.497 3.960 -0.000 0.000 0.248 252 G C -0.279 174.591 174.900 -0.051 0.000 1.248 252 G CA -0.232 44.856 45.100 -0.020 0.000 0.838 252 G HN 0.235 nan 8.290 nan 0.000 0.566 253 I N 1.182 121.742 120.570 -0.016 0.000 2.478 253 I HA 0.227 4.397 4.170 -0.000 0.000 0.287 253 I C -0.583 175.474 176.117 -0.101 0.000 1.042 253 I CA -0.795 60.502 61.300 -0.003 0.000 1.067 253 I CB 2.380 40.511 38.000 0.218 0.000 1.233 253 I HN 0.089 nan 8.210 nan 0.000 0.431 254 V N 6.296 126.058 119.914 -0.254 0.000 2.435 254 V HA 0.354 4.474 4.120 -0.000 0.000 0.290 254 V C -0.821 175.300 176.094 0.045 0.000 1.030 254 V CA -0.581 61.598 62.300 -0.202 0.000 0.881 254 V CB 1.935 33.611 31.823 -0.246 0.000 0.983 254 V HN 0.471 nan 8.190 nan 0.000 0.445 255 F N 6.059 125.914 119.950 -0.159 0.000 2.366 255 F HA 0.579 5.106 4.527 -0.000 0.000 0.366 255 F C -0.057 175.765 175.800 0.037 0.000 1.096 255 F CA -0.680 57.322 58.000 0.004 0.000 1.060 255 F CB 0.746 39.782 39.000 0.059 0.000 1.282 255 F HN 0.351 nan 8.300 nan 0.000 0.450 256 I N 5.288 125.674 120.570 -0.307 0.000 2.347 256 I HA 0.083 4.253 4.170 -0.000 0.000 0.294 256 I C -0.048 175.804 176.117 -0.442 0.000 1.090 256 I CA -0.044 61.119 61.300 -0.229 0.000 1.314 256 I CB 0.161 38.105 38.000 -0.093 0.000 1.423 256 I HN 0.486 nan 8.210 nan 0.000 0.503 257 D N 5.474 125.703 120.400 -0.285 0.000 2.283 257 D HA 0.090 4.730 4.640 -0.000 0.000 0.248 257 D C 0.214 176.448 176.300 -0.110 0.000 1.072 257 D CA -0.009 53.868 54.000 -0.205 0.000 0.929 257 D CB 0.761 41.589 40.800 0.046 0.000 1.182 257 D HN 0.448 nan 8.370 nan 0.000 0.433 258 E N 1.159 121.303 120.200 -0.095 0.000 2.165 258 E HA -0.253 4.097 4.350 -0.000 0.000 0.203 258 E C 0.881 177.393 176.600 -0.147 0.000 1.335 258 E CA -0.070 56.262 56.400 -0.113 0.000 0.708 258 E CB -0.801 28.855 29.700 -0.074 0.000 1.105 258 E HN 0.506 nan 8.360 nan 0.000 0.346 259 I N 0.768 121.241 120.570 -0.161 0.000 2.830 259 I HA -0.198 3.972 4.170 -0.000 0.000 0.263 259 I C 1.970 177.950 176.117 -0.229 0.000 1.230 259 I CA 1.342 62.562 61.300 -0.133 0.000 1.480 259 I CB 0.002 37.964 38.000 -0.064 0.000 1.095 259 I HN 0.309 nan 8.210 nan 0.000 0.455 260 D N 0.422 120.526 120.400 -0.493 0.000 2.350 260 D HA -0.204 4.436 4.640 -0.000 0.000 0.216 260 D C 1.547 177.636 176.300 -0.353 0.000 0.968 260 D CA 0.624 54.163 54.000 -0.768 0.000 0.894 260 D CB -0.276 39.659 40.800 -1.443 0.000 0.909 260 D HN 0.223 nan 8.370 nan 0.000 0.520 261 K N 0.807 121.069 120.400 -0.231 0.000 2.366 261 K HA 0.072 4.392 4.320 -0.000 0.000 0.198 261 K C 1.770 178.318 176.600 -0.086 0.000 1.044 261 K CA 0.236 56.443 56.287 -0.135 0.000 0.973 261 K CB 0.070 32.510 32.500 -0.100 0.000 0.767 261 K HN 0.532 nan 8.250 nan 0.000 0.475 262 I N -2.267 118.256 120.570 -0.078 0.000 3.731 262 I HA 0.230 4.400 4.170 -0.000 0.000 0.341 262 I C -0.314 175.786 176.117 -0.029 0.000 1.532 262 I CA -0.606 60.672 61.300 -0.037 0.000 1.163 262 I CB -0.182 37.809 38.000 -0.014 0.000 1.339 262 I HN -0.262 nan 8.210 nan 0.000 0.449 263 C N 2.059 121.337 119.300 -0.037 0.000 2.364 263 C HA 0.663 5.123 4.460 -0.000 0.000 0.356 263 C C 1.123 176.112 174.990 -0.002 0.000 1.201 263 C CA -0.271 58.745 59.018 -0.004 0.000 2.227 263 C CB 1.423 29.174 27.740 0.018 0.000 2.387 263 C HN 0.670 nan 8.230 nan 0.000 0.546 264 K N 1.302 121.707 120.400 0.010 0.000 2.451 264 K HA 0.556 4.876 4.320 -0.000 0.000 0.280 264 K C -0.063 176.542 176.600 0.007 0.000 1.020 264 K CA 0.639 56.929 56.287 0.006 0.000 1.008 264 K CB -0.448 32.057 32.500 0.008 0.000 0.917 264 K HN 1.210 nan 8.250 nan 0.000 0.478 271 A N -0.577 122.240 122.820 -0.006 0.000 2.268 271 A HA 0.294 4.614 4.320 -0.000 0.000 0.221 271 A C 1.426 179.007 177.584 -0.005 0.000 1.287 271 A CA 1.446 53.480 52.037 -0.005 0.000 0.902 271 A CB -0.631 18.366 19.000 -0.006 0.000 0.877 271 A HN 0.669 nan 8.150 nan 0.000 0.487 272 D N -0.272 120.125 120.400 -0.006 0.000 2.354 272 D HA -0.145 4.495 4.640 -0.000 0.000 0.216 272 D C 1.670 177.967 176.300 -0.005 0.000 0.970 272 D CA 1.702 55.699 54.000 -0.006 0.000 0.905 272 D CB 0.030 40.827 40.800 -0.005 0.000 0.903 272 D HN 0.396 nan 8.370 nan 0.000 0.508 273 V N -3.494 116.417 119.914 -0.004 0.000 3.052 273 V HA 0.058 4.178 4.120 -0.000 0.000 0.254 273 V C 2.148 178.241 176.094 -0.002 0.000 1.100 273 V CA 0.926 63.224 62.300 -0.004 0.000 1.112 273 V CB -0.153 31.667 31.823 -0.004 0.000 0.738 273 V HN 0.003 nan 8.190 nan 0.000 0.469 274 S N 1.853 117.553 115.700 -0.000 0.000 2.382 274 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 274 S C 2.055 176.661 174.600 0.009 0.000 1.027 274 S CA 2.143 60.346 58.200 0.005 0.000 0.991 274 S CB -0.313 62.889 63.200 0.004 0.000 0.823 274 S HN 0.883 nan 8.310 nan 0.000 0.469 275 R N 1.675 122.177 120.500 0.004 0.000 2.057 275 R HA 0.155 4.495 4.340 -0.000 0.000 0.224 275 R C 2.093 178.393 176.300 -0.000 0.000 1.136 275 R CA 1.301 57.404 56.100 0.006 0.000 0.968 275 R CB -0.693 29.605 30.300 -0.004 0.000 0.863 275 R HN 0.327 nan 8.270 nan 0.000 0.433 276 E N 1.336 121.533 120.200 -0.005 0.000 2.233 276 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 276 E C 1.891 178.483 176.600 -0.013 0.000 1.004 276 E CA 1.838 58.233 56.400 -0.008 0.000 0.819 276 E CB -0.422 29.273 29.700 -0.007 0.000 0.738 276 E HN 0.550 nan 8.360 nan 0.000 0.478 277 G N -0.172 108.623 108.800 -0.009 0.000 2.394 277 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 277 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 277 G C 1.647 176.534 174.900 -0.021 0.000 1.165 277 G CA 0.778 45.870 45.100 -0.013 0.000 0.784 277 G HN 0.250 nan 8.290 nan 0.000 0.535 278 V N 0.794 120.704 119.914 -0.007 0.000 2.380 278 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 278 V C 2.875 178.933 176.094 -0.060 0.000 1.063 278 V CA 2.281 64.572 62.300 -0.014 0.000 1.055 278 V CB -0.739 31.110 31.823 0.043 0.000 0.657 278 V HN 0.445 nan 8.190 nan 0.000 0.455 279 Q N -0.417 119.355 119.800 -0.047 0.000 2.030 279 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 279 Q C 2.569 178.519 176.000 -0.083 0.000 0.986 279 Q CA 1.407 57.171 55.803 -0.064 0.000 0.843 279 Q CB -0.297 28.415 28.738 -0.042 0.000 0.904 279 Q HN 0.512 nan 8.270 nan 0.000 0.420 280 R N 0.837 121.298 120.500 -0.065 0.000 2.159 280 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 280 R C 1.438 177.685 176.300 -0.088 0.000 1.131 280 R CA 1.119 57.178 56.100 -0.068 0.000 0.982 280 R CB -0.278 29.993 30.300 -0.049 0.000 0.868 280 R HN 0.423 nan 8.270 nan 0.000 0.453 281 D N 0.400 120.739 120.400 -0.101 0.000 2.234 281 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 281 D C 1.926 178.116 176.300 -0.182 0.000 0.962 281 D CA 0.645 54.566 54.000 -0.131 0.000 0.855 281 D CB 0.160 40.877 40.800 -0.139 0.000 0.951 281 D HN 0.203 nan 8.370 nan 0.000 0.500 282 L N 0.421 121.525 121.223 -0.199 0.000 2.270 282 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 282 L C 2.458 179.184 176.870 -0.240 0.000 1.104 282 L CA 0.068 54.761 54.840 -0.244 0.000 0.804 282 L CB -0.081 41.831 42.059 -0.245 0.000 0.937 282 L HN -0.008 nan 8.230 nan 0.000 0.450 283 L N 0.243 121.355 121.223 -0.184 0.000 1.976 283 L HA -0.268 4.072 4.340 -0.000 0.000 0.223 283 L C -0.102 176.667 176.870 -0.168 0.000 1.081 283 L CA 2.139 56.877 54.840 -0.169 0.000 0.784 283 L CB -1.822 40.167 42.059 -0.116 0.000 0.896 283 L HN 0.202 nan 8.230 nan 0.000 0.438 284 P HA -0.241 nan 4.420 nan 0.000 0.219 284 P C 1.670 178.911 177.300 -0.099 0.000 1.161 284 P CA 1.577 64.620 63.100 -0.095 0.000 0.909 284 P CB 0.010 31.664 31.700 -0.077 0.000 0.793 285 L N -1.301 119.846 121.223 -0.127 0.000 1.955 285 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 285 L C 2.567 179.317 176.870 -0.200 0.000 1.072 285 L CA 1.837 56.630 54.840 -0.079 0.000 0.755 285 L CB -1.663 40.357 42.059 -0.065 0.000 0.888 285 L HN -0.154 nan 8.230 nan 0.000 0.432 286 V N -0.590 118.991 119.914 -0.555 0.000 2.255 286 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 286 V C 2.391 178.344 176.094 -0.236 0.000 1.051 286 V CA 1.998 63.904 62.300 -0.656 0.000 1.018 286 V CB -0.508 30.936 31.823 -0.631 0.000 0.641 286 V HN 0.513 nan 8.190 nan 0.000 0.445 287 E N -0.282 119.812 120.200 -0.177 0.000 2.516 287 E HA 0.165 4.515 4.350 -0.000 0.000 0.199 287 E C 0.831 177.385 176.600 -0.075 0.000 1.069 287 E CA 0.446 56.782 56.400 -0.106 0.000 0.876 287 E CB -0.171 29.473 29.700 -0.094 0.000 0.843 287 E HN 0.671 nan 8.360 nan 0.000 0.530 288 G N 0.660 109.427 108.800 -0.056 0.000 3.445 288 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.680 288 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.680 288 G C -0.231 174.658 174.900 -0.019 0.000 0.972 288 G CA 0.087 45.169 45.100 -0.030 0.000 0.798 288 G HN 0.409 nan 8.290 nan 0.000 0.461 289 S N 0.324 116.027 115.700 0.005 0.000 2.800 289 S HA 0.908 5.378 4.470 -0.000 0.000 0.293 289 S C -0.332 174.283 174.600 0.025 0.000 1.209 289 S CA 0.065 58.269 58.200 0.007 0.000 0.884 289 S CB 2.052 65.247 63.200 -0.009 0.000 1.244 289 S HN 1.380 nan 8.310 nan 0.000 0.540 290 T N 1.076 115.643 114.554 0.021 0.000 2.863 290 T HA 0.796 5.146 4.350 -0.000 0.000 0.285 290 T C -0.675 174.038 174.700 0.022 0.000 1.009 290 T CA -0.350 61.766 62.100 0.028 0.000 0.989 290 T CB 1.314 70.199 68.868 0.028 0.000 1.004 290 T HN 1.593 nan 8.240 nan 0.000 0.455 291 V N -0.349 119.582 119.914 0.028 0.000 2.971 291 V HA 0.884 5.004 4.120 -0.000 0.000 0.309 291 V C -0.346 175.765 176.094 0.028 0.000 1.130 291 V CA -0.880 61.434 62.300 0.023 0.000 0.964 291 V CB 2.017 33.855 31.823 0.024 0.000 1.029 291 V HN 0.805 nan 8.190 nan 0.000 0.427 292 S N 2.590 118.303 115.700 0.022 0.000 2.499 292 S HA 0.780 5.250 4.470 -0.000 0.000 0.279 292 S C 0.123 174.737 174.600 0.024 0.000 1.219 292 S CA 0.335 58.548 58.200 0.023 0.000 1.062 292 S CB 0.690 63.898 63.200 0.014 0.000 0.978 292 S HN 1.661 nan 8.310 nan 0.000 0.489 293 T N 1.034 115.608 114.554 0.033 0.000 2.942 293 T HA 0.440 4.790 4.350 -0.000 0.000 0.289 293 T C 0.772 175.460 174.700 -0.021 0.000 1.044 293 T CA -0.997 61.121 62.100 0.029 0.000 1.023 293 T CB 1.185 70.107 68.868 0.091 0.000 1.123 293 T HN 0.699 nan 8.240 nan 0.000 0.512 294 K N -0.202 120.130 120.400 -0.113 0.000 2.633 294 K HA -0.064 4.256 4.320 -0.000 0.000 0.193 294 K C 0.504 176.897 176.600 -0.345 0.000 1.033 294 K CA 0.848 56.998 56.287 -0.229 0.000 0.980 294 K CB -0.343 31.980 32.500 -0.294 0.000 0.800 294 K HN 0.649 nan 8.250 nan 0.000 0.493 295 H N -0.433 118.645 119.070 0.013 0.000 2.986 295 H HA 0.265 4.821 4.556 -0.000 0.000 0.267 295 H C 0.893 176.228 175.328 0.013 0.000 1.072 295 H CA 0.607 56.662 56.048 0.013 0.000 1.202 295 H CB 1.549 31.319 29.762 0.014 0.000 1.535 295 H HN 0.469 nan 8.280 nan 0.000 0.522 296 G N 0.669 109.529 108.800 0.099 0.000 2.302 296 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.276 296 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.276 296 G C -1.195 173.739 174.900 0.057 0.000 1.316 296 G CA -0.877 44.263 45.100 0.067 0.000 0.988 296 G HN -0.065 nan 8.290 nan 0.000 0.479 297 M N 1.113 120.741 119.600 0.046 0.000 2.264 297 M HA 0.601 5.081 4.480 -0.000 0.000 0.352 297 M C 0.473 176.802 176.300 0.048 0.000 1.173 297 M CA -0.793 54.532 55.300 0.042 0.000 1.075 297 M CB 0.626 33.246 32.600 0.033 0.000 1.621 297 M HN 1.328 nan 8.290 nan 0.000 0.457 298 V N 1.235 121.179 119.914 0.050 0.000 2.823 298 V HA 0.678 4.798 4.120 -0.000 0.000 0.312 298 V C -0.677 175.451 176.094 0.057 0.000 1.072 298 V CA -1.014 61.319 62.300 0.055 0.000 0.937 298 V CB 2.402 34.258 31.823 0.055 0.000 1.013 298 V HN 0.812 nan 8.190 nan 0.000 0.430 299 K N 2.147 122.588 120.400 0.069 0.000 2.235 299 K HA 0.418 4.738 4.320 -0.000 0.000 0.266 299 K C 0.649 177.296 176.600 0.077 0.000 0.980 299 K CA 0.061 56.394 56.287 0.076 0.000 0.849 299 K CB 1.826 34.387 32.500 0.101 0.000 1.098 299 K HN 0.942 nan 8.250 nan 0.000 0.445 300 T N -1.715 112.884 114.554 0.074 0.000 3.194 300 T HA -0.018 4.332 4.350 -0.000 0.000 0.251 300 T C 0.662 175.409 174.700 0.079 0.000 1.132 300 T CA 0.405 62.571 62.100 0.109 0.000 1.028 300 T CB -0.203 68.768 68.868 0.172 0.000 0.976 300 T HN 0.386 nan 8.240 nan 0.000 0.535 301 D N 1.733 122.130 120.400 -0.005 0.000 2.182 301 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 301 D C 1.094 177.157 176.300 -0.394 0.000 0.986 301 D CA 1.262 55.145 54.000 -0.195 0.000 0.847 301 D CB -0.165 40.483 40.800 -0.253 0.000 0.942 301 D HN 0.672 nan 8.370 nan 0.000 0.467 302 H N -1.207 117.884 119.070 0.035 0.000 2.581 302 H HA 0.246 4.802 4.556 -0.000 0.000 0.275 302 H C -0.173 175.156 175.328 0.001 0.000 1.126 302 H CA -0.544 55.514 56.048 0.017 0.000 1.097 302 H CB 0.578 30.342 29.762 0.003 0.000 1.626 302 H HN -0.018 nan 8.280 nan 0.000 0.565 303 I N 1.985 122.578 120.570 0.038 0.000 2.529 303 I HA -0.015 4.155 4.170 -0.000 0.000 0.284 303 I C 0.258 176.253 176.117 -0.203 0.000 1.082 303 I CA -0.545 60.666 61.300 -0.147 0.000 1.406 303 I CB 0.620 38.413 38.000 -0.345 0.000 1.405 303 I HN 0.166 nan 8.210 nan 0.000 0.548 304 L N 7.839 128.943 121.223 -0.198 0.000 2.265 304 L HA 0.455 4.795 4.340 -0.000 0.000 0.288 304 L C -1.013 175.733 176.870 -0.207 0.000 1.058 304 L CA 0.308 55.102 54.840 -0.076 0.000 0.809 304 L CB 0.324 42.393 42.059 0.017 0.000 1.179 304 L HN 0.199 nan 8.230 nan 0.000 0.429 305 F N 5.604 125.590 119.950 0.059 0.000 2.425 305 F HA 0.606 5.133 4.527 -0.000 0.000 0.331 305 F C 0.122 175.968 175.800 0.077 0.000 1.085 305 F CA -0.407 57.625 58.000 0.053 0.000 1.028 305 F CB 1.428 40.434 39.000 0.009 0.000 1.177 305 F HN 0.269 nan 8.300 nan 0.000 0.487 306 I N 2.659 123.387 120.570 0.263 0.000 2.497 306 I HA 0.484 4.654 4.170 -0.000 0.000 0.284 306 I C -0.751 175.374 176.117 0.013 0.000 1.060 306 I CA -0.655 60.775 61.300 0.216 0.000 1.071 306 I CB 1.534 39.767 38.000 0.390 0.000 1.216 306 I HN 0.662 nan 8.210 nan 0.000 0.442 307 A N 4.669 127.480 122.820 -0.015 0.000 2.312 307 A HA 0.869 5.189 4.320 -0.000 0.000 0.326 307 A C -0.096 177.426 177.584 -0.102 0.000 1.172 307 A CA -0.405 51.546 52.037 -0.143 0.000 0.821 307 A CB 1.223 20.203 19.000 -0.034 0.000 1.166 307 A HN 0.699 nan 8.150 nan 0.000 0.493 308 S N 0.569 116.149 115.700 -0.200 0.000 2.599 308 S HA 0.948 5.418 4.470 -0.000 0.000 0.294 308 S C -0.201 174.416 174.600 0.028 0.000 1.094 308 S CA -0.143 58.056 58.200 -0.002 0.000 0.931 308 S CB 1.866 65.099 63.200 0.054 0.000 1.093 308 S HN 2.107 nan 8.310 nan 0.000 0.488 309 G N -0.801 108.081 108.800 0.137 0.000 2.632 309 G HA2 0.658 4.618 3.960 -0.000 0.000 0.292 309 G HA3 0.658 4.618 3.960 -0.000 0.000 0.292 309 G C 0.077 175.058 174.900 0.135 0.000 1.465 309 G CA -0.230 44.856 45.100 -0.022 0.000 0.824 309 G HN 1.133 nan 8.290 nan 0.000 0.509 310 A N -0.079 122.729 122.820 -0.020 0.000 1.956 310 A HA 0.566 4.886 4.320 -0.000 0.000 0.212 310 A C 0.928 178.634 177.584 0.203 0.000 1.188 310 A CA 0.659 52.748 52.037 0.085 0.000 0.675 310 A CB -0.519 18.489 19.000 0.013 0.000 0.845 310 A HN 1.461 nan 8.150 nan 0.000 0.455 311 F N -0.070 119.885 119.950 0.008 0.000 2.891 311 F HA -0.282 4.245 4.527 -0.000 0.000 0.272 311 F C 1.299 177.101 175.800 0.004 0.000 1.004 311 F CA 1.018 59.021 58.000 0.004 0.000 0.938 311 F CB -2.073 36.929 39.000 0.004 0.000 0.939 311 F HN 0.444 nan 8.300 nan 0.000 0.833 312 Q N -0.146 119.712 119.800 0.098 0.000 2.089 312 Q HA -0.059 4.281 4.340 -0.000 0.000 0.195 312 Q C 2.166 178.205 176.000 0.065 0.000 0.963 312 Q CA 1.778 57.623 55.803 0.070 0.000 0.834 312 Q CB -0.047 28.708 28.738 0.029 0.000 0.906 312 Q HN 0.637 nan 8.270 nan 0.000 0.452 313 V N -2.001 117.942 119.914 0.048 0.000 2.672 313 V HA 0.324 4.444 4.120 -0.000 0.000 0.242 313 V C 0.982 177.119 176.094 0.072 0.000 1.059 313 V CA 0.281 62.606 62.300 0.042 0.000 1.081 313 V CB -0.540 31.291 31.823 0.014 0.000 0.752 313 V HN 0.149 nan 8.190 nan 0.000 0.472 314 A N 0.911 123.792 122.820 0.101 0.000 2.302 314 A HA 0.747 5.067 4.320 -0.000 0.000 0.285 314 A C 0.183 177.968 177.584 0.335 0.000 1.105 314 A CA -0.600 51.538 52.037 0.168 0.000 0.816 314 A CB 0.528 19.605 19.000 0.128 0.000 1.067 314 A HN 0.570 nan 8.150 nan 0.000 0.489 315 R N 1.267 121.906 120.500 0.232 0.000 2.720 315 R HA 0.407 4.747 4.340 -0.000 0.000 0.272 315 R C -2.062 174.256 176.300 0.030 0.000 0.991 315 R CA -1.725 54.434 56.100 0.098 0.000 1.010 315 R CB 0.858 31.168 30.300 0.016 0.000 1.141 315 R HN 0.389 nan 8.270 nan 0.000 0.494 316 P HA -0.128 nan 4.420 nan 0.000 0.220 316 P C 0.517 177.766 177.300 -0.085 0.000 1.148 316 P CA 1.112 63.989 63.100 -0.372 0.000 0.803 316 P CB 0.264 31.611 31.700 -0.588 0.000 0.782 317 S N -1.887 113.771 115.700 -0.071 0.000 2.660 317 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 317 S C 0.993 175.597 174.600 0.007 0.000 0.966 317 S CA 0.663 58.844 58.200 -0.030 0.000 0.940 317 S CB -0.846 62.334 63.200 -0.034 0.000 0.773 317 S HN 0.058 nan 8.310 nan 0.000 0.535 318 D N 0.873 121.299 120.400 0.044 0.000 2.349 318 D HA 0.343 4.983 4.640 -0.000 0.000 0.214 318 D C 0.334 176.669 176.300 0.057 0.000 1.063 318 D CA -0.024 54.011 54.000 0.057 0.000 0.847 318 D CB 0.091 40.943 40.800 0.087 0.000 0.933 318 D HN 0.402 nan 8.370 nan 0.000 0.513 319 L N 0.925 122.184 121.223 0.061 0.000 2.468 319 L HA 0.306 4.645 4.340 -0.000 0.000 0.254 319 L C 0.901 177.779 176.870 0.013 0.000 1.171 319 L CA -0.942 53.925 54.840 0.046 0.000 0.809 319 L CB 0.609 42.700 42.059 0.053 0.000 1.155 319 L HN -0.012 nan 8.230 nan 0.000 0.473 320 I N -1.884 118.686 120.570 -0.001 0.000 2.634 320 I HA 0.156 4.326 4.170 -0.000 0.000 0.284 320 I C -1.897 174.208 176.117 -0.019 0.000 1.124 320 I CA -1.600 59.693 61.300 -0.013 0.000 1.417 320 I CB 0.346 38.332 38.000 -0.022 0.000 1.396 320 I HN 0.385 nan 8.210 nan 0.000 0.571 321 P HA -0.186 nan 4.420 nan 0.000 0.214 321 P C 1.140 178.422 177.300 -0.030 0.000 1.163 321 P CA 1.585 64.672 63.100 -0.022 0.000 0.889 321 P CB 0.116 31.804 31.700 -0.020 0.000 0.790 322 E N -1.067 119.112 120.200 -0.034 0.000 2.169 322 E HA -0.207 4.143 4.350 -0.000 0.000 0.202 322 E C 1.810 178.378 176.600 -0.054 0.000 1.016 322 E CA 1.097 57.471 56.400 -0.043 0.000 0.817 322 E CB -1.033 28.639 29.700 -0.047 0.000 0.736 322 E HN 0.173 nan 8.360 nan 0.000 0.462 323 L N 0.073 121.264 121.223 -0.054 0.000 2.253 323 L HA 0.019 4.359 4.340 -0.000 0.000 0.205 323 L C 2.190 179.032 176.870 -0.047 0.000 1.078 323 L CA 1.382 56.184 54.840 -0.064 0.000 0.805 323 L CB -0.355 41.666 42.059 -0.063 0.000 0.963 323 L HN 0.097 nan 8.230 nan 0.000 0.459 324 Q N -0.789 118.992 119.800 -0.032 0.000 2.291 324 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 324 Q C 1.623 177.605 176.000 -0.030 0.000 0.976 324 Q CA 1.509 57.296 55.803 -0.027 0.000 0.875 324 Q CB -0.230 28.495 28.738 -0.023 0.000 0.927 324 Q HN 0.550 nan 8.270 nan 0.000 0.450 325 G N -0.375 108.406 108.800 -0.032 0.000 2.887 325 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.211 325 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.211 325 G C 1.247 176.130 174.900 -0.029 0.000 1.152 325 G CA -0.318 44.765 45.100 -0.028 0.000 0.769 325 G HN 0.074 nan 8.290 nan 0.000 0.541 326 R N -0.002 120.475 120.500 -0.039 0.000 2.317 326 R HA 0.288 4.628 4.340 -0.000 0.000 0.208 326 R C 0.161 176.447 176.300 -0.023 0.000 0.914 326 R CA 0.020 56.094 56.100 -0.043 0.000 1.060 326 R CB 0.035 30.287 30.300 -0.080 0.000 1.015 326 R HN 0.303 nan 8.270 nan 0.000 0.498 327 L N 1.524 122.736 121.223 -0.017 0.000 2.581 327 L HA 0.280 4.620 4.340 -0.000 0.000 0.241 327 L C -1.803 175.066 176.870 -0.002 0.000 1.265 327 L CA -1.529 53.311 54.840 0.001 0.000 0.954 327 L CB 1.574 43.632 42.059 -0.002 0.000 1.269 327 L HN -0.195 nan 8.230 nan 0.000 0.475 328 P HA -0.126 nan 4.420 nan 0.000 0.214 328 P C 0.673 177.975 177.300 0.004 0.000 1.163 328 P CA 1.091 64.193 63.100 0.003 0.000 0.883 328 P CB 0.355 32.061 31.700 0.011 0.000 0.788 329 I N 1.082 121.662 120.570 0.017 0.000 2.421 329 I HA 0.055 4.225 4.170 -0.000 0.000 0.291 329 I C 0.485 176.610 176.117 0.014 0.000 1.089 329 I CA -0.184 61.127 61.300 0.020 0.000 1.354 329 I CB 0.074 38.096 38.000 0.038 0.000 1.413 329 I HN -0.106 nan 8.210 nan 0.000 0.513 330 R N 6.125 126.623 120.500 -0.003 0.000 2.338 330 R HA 0.591 4.931 4.340 -0.000 0.000 0.317 330 R C -0.773 175.526 176.300 -0.002 0.000 0.968 330 R CA -0.779 55.311 56.100 -0.017 0.000 0.849 330 R CB 2.046 32.314 30.300 -0.054 0.000 1.128 330 R HN 0.418 nan 8.270 nan 0.000 0.448 331 V N 1.503 121.426 119.914 0.015 0.000 2.709 331 V HA 0.417 4.537 4.120 -0.000 0.000 0.308 331 V C -0.732 175.381 176.094 0.031 0.000 1.062 331 V CA -0.757 61.558 62.300 0.025 0.000 0.901 331 V CB 2.243 34.091 31.823 0.042 0.000 1.003 331 V HN 0.850 nan 8.190 nan 0.000 0.425 332 E N 4.485 124.700 120.200 0.025 0.000 2.179 332 E HA 0.632 4.982 4.350 -0.000 0.000 0.275 332 E C -1.604 175.022 176.600 0.042 0.000 0.945 332 E CA -0.689 55.730 56.400 0.032 0.000 0.792 332 E CB 1.704 31.414 29.700 0.016 0.000 1.125 332 E HN 0.691 nan 8.360 nan 0.000 0.397 333 L N 2.874 124.131 121.223 0.057 0.000 2.331 333 L HA 0.405 4.745 4.340 -0.000 0.000 0.275 333 L C 0.383 177.283 176.870 0.049 0.000 1.022 333 L CA -0.485 54.389 54.840 0.056 0.000 0.812 333 L CB 1.822 43.925 42.059 0.073 0.000 1.257 333 L HN 0.665 nan 8.230 nan 0.000 0.435 334 T N -0.693 113.884 114.554 0.038 0.000 2.874 334 T HA 0.771 5.120 4.350 -0.000 0.000 0.281 334 T C 0.129 174.849 174.700 0.033 0.000 0.994 334 T CA -0.711 61.407 62.100 0.030 0.000 1.015 334 T CB 1.232 70.109 68.868 0.015 0.000 1.028 334 T HN 0.711 nan 8.240 nan 0.000 0.523 335 A N 1.618 124.456 122.820 0.029 0.000 2.340 335 A HA 0.584 4.904 4.320 -0.000 0.000 0.268 335 A C -0.134 177.450 177.584 0.001 0.000 1.100 335 A CA -0.752 51.304 52.037 0.031 0.000 0.803 335 A CB -0.120 18.902 19.000 0.037 0.000 1.043 335 A HN 0.701 nan 8.150 nan 0.000 0.488 336 L N 1.897 123.104 121.223 -0.027 0.000 2.349 336 L HA 0.371 4.711 4.340 -0.000 0.000 0.275 336 L C 1.106 177.813 176.870 -0.272 0.000 1.115 336 L CA 0.615 55.358 54.840 -0.163 0.000 0.820 336 L CB 0.973 42.931 42.059 -0.168 0.000 1.135 336 L HN 0.871 nan 8.230 nan 0.000 0.445 337 S N 2.137 117.648 115.700 -0.315 0.000 2.722 337 S HA 0.678 5.148 4.470 -0.000 0.000 0.292 337 S C 1.191 175.436 174.600 -0.591 0.000 1.135 337 S CA -0.161 57.824 58.200 -0.359 0.000 1.003 337 S CB 1.393 64.424 63.200 -0.281 0.000 1.067 337 S HN 0.722 nan 8.310 nan 0.000 0.546 338 A N 1.924 124.259 122.820 -0.809 0.000 1.884 338 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 338 A C 2.452 179.909 177.584 -0.211 0.000 1.197 338 A CA 2.584 54.340 52.037 -0.468 0.000 0.637 338 A CB -1.898 16.753 19.000 -0.582 0.000 0.827 338 A HN 1.574 nan 8.150 nan 0.000 0.450 339 A N -0.404 122.276 122.820 -0.234 0.000 1.948 339 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 339 A C 1.808 179.343 177.584 -0.081 0.000 1.177 339 A CA 2.012 53.974 52.037 -0.125 0.000 0.636 339 A CB -0.650 18.275 19.000 -0.125 0.000 0.815 339 A HN 0.574 nan 8.150 nan 0.000 0.449 340 D N -0.853 119.467 120.400 -0.134 0.000 2.097 340 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 340 D C 1.695 178.029 176.300 0.056 0.000 0.984 340 D CA 1.046 55.002 54.000 -0.074 0.000 0.826 340 D CB -0.428 40.290 40.800 -0.136 0.000 0.973 340 D HN 0.382 nan 8.370 nan 0.000 0.460 341 F N 1.928 121.881 119.950 0.005 0.000 2.091 341 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 341 F C 2.433 178.220 175.800 -0.021 0.000 1.103 341 F CA 0.732 58.737 58.000 0.008 0.000 1.228 341 F CB -1.079 37.942 39.000 0.034 0.000 0.984 341 F HN 0.032 nan 8.300 nan 0.000 0.477 342 E N -0.359 119.944 120.200 0.172 0.000 2.169 342 E HA -0.272 4.078 4.350 -0.000 0.000 0.202 342 E C 2.258 178.880 176.600 0.037 0.000 1.016 342 E CA 1.684 58.125 56.400 0.068 0.000 0.817 342 E CB -0.180 29.537 29.700 0.028 0.000 0.736 342 E HN 0.456 nan 8.360 nan 0.000 0.462 343 R N -0.160 120.367 120.500 0.045 0.000 2.140 343 R HA 0.089 4.429 4.340 -0.000 0.000 0.213 343 R C 2.386 178.704 176.300 0.031 0.000 1.059 343 R CA 0.504 56.620 56.100 0.025 0.000 1.000 343 R CB 0.011 30.322 30.300 0.017 0.000 0.910 343 R HN 0.181 nan 8.270 nan 0.000 0.455 344 I N 0.803 121.414 120.570 0.069 0.000 2.394 344 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 344 I C 1.942 178.063 176.117 0.005 0.000 1.136 344 I CA 0.740 62.078 61.300 0.064 0.000 1.425 344 I CB -0.150 37.934 38.000 0.139 0.000 1.079 344 I HN 0.119 nan 8.210 nan 0.000 0.425 345 L N 0.755 121.970 121.223 -0.014 0.000 2.131 345 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 345 L C 2.443 179.247 176.870 -0.110 0.000 1.092 345 L CA 2.506 57.290 54.840 -0.094 0.000 0.759 345 L CB -0.914 41.084 42.059 -0.103 0.000 0.903 345 L HN 0.464 nan 8.230 nan 0.000 0.435 346 T N -7.181 107.336 114.554 -0.061 0.000 3.010 346 T HA 0.093 4.443 4.350 -0.000 0.000 0.252 346 T C 1.518 176.209 174.700 -0.015 0.000 0.963 346 T CA -0.008 62.063 62.100 -0.048 0.000 0.952 346 T CB -0.043 68.802 68.868 -0.038 0.000 1.182 346 T HN 0.207 nan 8.240 nan 0.000 0.495 347 E N 2.101 122.299 120.200 -0.004 0.000 2.015 347 E HA 0.064 4.414 4.350 -0.000 0.000 0.191 347 E C -1.518 175.093 176.600 0.018 0.000 0.991 347 E CA 0.438 56.841 56.400 0.006 0.000 0.802 347 E CB -1.449 28.252 29.700 0.001 0.000 0.759 347 E HN 0.440 nan 8.360 nan 0.000 0.447 348 P HA -0.117 nan 4.420 nan 0.000 0.266 348 P C -0.750 176.592 177.300 0.069 0.000 1.180 348 P CA 0.815 63.918 63.100 0.005 0.000 0.765 348 P CB 0.184 31.898 31.700 0.024 0.000 0.806 349 H N 2.029 121.014 119.070 -0.142 0.000 3.082 349 H HA 0.253 4.809 4.556 -0.000 0.000 0.275 349 H C 0.804 176.117 175.328 -0.027 0.000 1.032 349 H CA 0.267 56.249 56.048 -0.111 0.000 1.477 349 H CB -0.080 29.566 29.762 -0.193 0.000 1.520 349 H HN 0.646 nan 8.280 nan 0.000 0.521 350 A N 3.164 126.019 122.820 0.058 0.000 3.091 350 A HA -0.200 4.120 4.320 -0.000 0.000 0.271 350 A C 0.984 178.578 177.584 0.016 0.000 1.400 350 A CA 0.390 52.445 52.037 0.029 0.000 0.757 350 A CB -2.036 16.995 19.000 0.053 0.000 1.032 350 A HN 0.745 nan 8.150 nan 0.000 0.519 351 S N -0.718 114.982 115.700 -0.001 0.000 2.606 351 S HA 0.594 5.064 4.470 -0.000 0.000 0.257 351 S C 1.440 175.996 174.600 -0.073 0.000 1.327 351 S CA -0.096 58.085 58.200 -0.032 0.000 0.984 351 S CB 0.570 63.745 63.200 -0.041 0.000 0.941 351 S HN 0.820 nan 8.310 nan 0.000 0.576 352 L N 0.851 122.001 121.223 -0.123 0.000 2.017 352 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 352 L C 3.195 180.027 176.870 -0.062 0.000 1.073 352 L CA 1.899 56.656 54.840 -0.138 0.000 0.745 352 L CB -1.376 40.570 42.059 -0.189 0.000 0.894 352 L HN 1.059 nan 8.230 nan 0.000 0.432 353 T N -3.181 111.279 114.554 -0.155 0.000 2.708 353 T HA -0.283 4.067 4.350 -0.000 0.000 0.266 353 T C 1.658 176.396 174.700 0.062 0.000 1.037 353 T CA 1.440 63.422 62.100 -0.197 0.000 1.146 353 T CB -0.404 68.164 68.868 -0.499 0.000 0.865 353 T HN 0.386 nan 8.240 nan 0.000 0.435 354 E N 1.080 121.287 120.200 0.011 0.000 2.118 354 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 354 E C 2.441 179.060 176.600 0.031 0.000 0.992 354 E CA 1.212 57.634 56.400 0.037 0.000 0.804 354 E CB -0.180 29.521 29.700 0.001 0.000 0.741 354 E HN 0.698 nan 8.360 nan 0.000 0.458 355 Q N -0.746 119.039 119.800 -0.025 0.000 2.016 355 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 355 Q C 2.004 177.949 176.000 -0.091 0.000 0.978 355 Q CA 1.751 57.493 55.803 -0.100 0.000 0.833 355 Q CB -0.234 28.371 28.738 -0.222 0.000 0.895 355 Q HN 0.435 nan 8.270 nan 0.000 0.427 356 Y N 1.138 121.486 120.300 0.080 0.000 2.097 356 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 356 Y C 2.447 178.419 175.900 0.119 0.000 1.152 356 Y CA 1.352 59.523 58.100 0.119 0.000 1.136 356 Y CB -0.053 38.528 38.460 0.203 0.000 0.975 356 Y HN 0.014 nan 8.280 nan 0.000 0.498 357 K N -0.065 120.526 120.400 0.318 0.000 2.032 357 K HA -0.344 3.976 4.320 -0.000 0.000 0.218 357 K C 2.331 178.998 176.600 0.111 0.000 1.054 357 K CA 1.697 58.102 56.287 0.197 0.000 0.941 357 K CB -0.588 32.024 32.500 0.187 0.000 0.720 357 K HN 0.353 nan 8.250 nan 0.000 0.449 358 A N 1.340 124.206 122.820 0.078 0.000 1.883 358 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 358 A C 2.109 179.715 177.584 0.036 0.000 1.186 358 A CA 1.361 53.420 52.037 0.037 0.000 0.624 358 A CB -0.587 18.419 19.000 0.010 0.000 0.822 358 A HN 0.173 nan 8.150 nan 0.000 0.444 359 L N -1.060 120.187 121.223 0.039 0.000 1.994 359 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 359 L C 2.734 179.646 176.870 0.070 0.000 1.071 359 L CA 1.731 56.597 54.840 0.043 0.000 0.745 359 L CB -1.079 41.000 42.059 0.034 0.000 0.892 359 L HN 0.390 nan 8.230 nan 0.000 0.431 360 M N -0.653 119.011 119.600 0.105 0.000 2.279 360 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 360 M C 2.458 178.786 176.300 0.047 0.000 1.062 360 M CA 1.424 56.773 55.300 0.082 0.000 1.099 360 M CB -1.472 31.181 32.600 0.090 0.000 1.394 360 M HN 0.226 nan 8.290 nan 0.000 0.426 361 A N 0.411 123.257 122.820 0.043 0.000 1.948 361 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 361 A C 2.306 179.900 177.584 0.017 0.000 1.177 361 A CA 2.388 54.440 52.037 0.026 0.000 0.636 361 A CB -1.165 17.850 19.000 0.024 0.000 0.815 361 A HN 0.525 nan 8.150 nan 0.000 0.449 362 T N -0.023 114.543 114.554 0.019 0.000 2.788 362 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 362 T C 1.469 176.174 174.700 0.008 0.000 1.044 362 T CA 1.340 63.447 62.100 0.012 0.000 1.139 362 T CB -0.198 68.677 68.868 0.012 0.000 0.867 362 T HN 0.455 nan 8.240 nan 0.000 0.454 363 E N 0.567 120.774 120.200 0.011 0.000 2.511 363 E HA 0.138 4.488 4.350 -0.000 0.000 0.196 363 E C 1.625 178.224 176.600 -0.003 0.000 1.066 363 E CA 0.433 56.833 56.400 0.001 0.000 0.871 363 E CB -0.319 29.383 29.700 0.003 0.000 0.863 363 E HN 0.658 nan 8.360 nan 0.000 0.520 364 G N 0.567 109.369 108.800 0.002 0.000 2.132 364 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.234 364 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.234 364 G C 0.235 175.135 174.900 -0.001 0.000 0.989 364 G CA 0.320 45.419 45.100 -0.001 0.000 0.676 364 G HN 0.149 nan 8.290 nan 0.000 0.522 365 V N 1.173 121.090 119.914 0.004 0.000 2.472 365 V HA 0.536 4.656 4.120 -0.000 0.000 0.290 365 V C 0.350 176.445 176.094 0.002 0.000 1.037 365 V CA -1.057 61.243 62.300 0.001 0.000 0.908 365 V CB 1.865 33.692 31.823 0.006 0.000 0.985 365 V HN 0.408 nan 8.190 nan 0.000 0.454 366 N N 4.681 123.376 118.700 -0.009 0.000 2.425 366 N HA 0.446 5.186 4.740 -0.000 0.000 0.268 366 N C -1.156 174.333 175.510 -0.034 0.000 0.991 366 N CA -0.274 52.768 53.050 -0.012 0.000 0.931 366 N CB 1.689 40.169 38.487 -0.012 0.000 1.130 366 N HN 0.797 nan 8.380 nan 0.000 0.493 367 I N 2.224 122.766 120.570 -0.048 0.000 2.797 367 I HA 0.736 4.906 4.170 -0.000 0.000 0.307 367 I C -1.163 174.854 176.117 -0.167 0.000 1.033 367 I CA -0.661 60.560 61.300 -0.131 0.000 1.071 367 I CB 1.851 39.748 38.000 -0.171 0.000 1.255 367 I HN 0.623 nan 8.210 nan 0.000 0.445 368 A N 5.534 128.184 122.820 -0.284 0.000 2.488 368 A HA 0.653 4.973 4.320 -0.000 0.000 0.295 368 A C -1.793 175.605 177.584 -0.310 0.000 1.045 368 A CA -0.364 51.553 52.037 -0.200 0.000 0.703 368 A CB 0.802 19.765 19.000 -0.061 0.000 1.271 368 A HN 0.537 nan 8.150 nan 0.000 0.400 369 F N 1.883 121.850 119.950 0.028 0.000 2.404 369 F HA 0.496 5.023 4.527 -0.000 0.000 0.354 369 F C 1.434 177.247 175.800 0.021 0.000 1.122 369 F CA -0.035 57.978 58.000 0.021 0.000 1.080 369 F CB 2.022 41.027 39.000 0.009 0.000 1.131 369 F HN 0.630 nan 8.300 nan 0.000 0.471 370 T N -0.856 113.799 114.554 0.168 0.000 2.860 370 T HA 0.100 4.450 4.350 -0.000 0.000 0.299 370 T C 1.258 176.029 174.700 0.118 0.000 1.045 370 T CA -0.436 61.731 62.100 0.111 0.000 1.071 370 T CB 1.188 70.102 68.868 0.078 0.000 0.985 370 T HN 0.646 nan 8.240 nan 0.000 0.537 371 T N 1.412 116.014 114.554 0.080 0.000 2.635 371 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 371 T C 1.538 176.271 174.700 0.055 0.000 1.040 371 T CA 1.777 63.914 62.100 0.060 0.000 1.156 371 T CB -0.584 68.308 68.868 0.041 0.000 0.863 371 T HN 0.720 nan 8.240 nan 0.000 0.430 372 D N 1.008 121.440 120.400 0.052 0.000 2.265 372 D HA -0.043 4.596 4.640 -0.000 0.000 0.208 372 D C 2.193 178.527 176.300 0.057 0.000 0.977 372 D CA 0.974 55.002 54.000 0.046 0.000 0.871 372 D CB -0.147 40.679 40.800 0.042 0.000 0.925 372 D HN 0.436 nan 8.370 nan 0.000 0.485 373 A N 0.773 123.643 122.820 0.083 0.000 1.832 373 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 373 A C 2.577 180.203 177.584 0.070 0.000 1.204 373 A CA 0.963 53.061 52.037 0.101 0.000 0.606 373 A CB -0.868 18.240 19.000 0.180 0.000 0.849 373 A HN 0.101 nan 8.150 nan 0.000 0.445 374 V N 0.450 120.401 119.914 0.062 0.000 2.278 374 V HA -0.352 3.768 4.120 -0.000 0.000 0.251 374 V C 2.578 178.675 176.094 0.005 0.000 1.062 374 V CA 2.654 64.950 62.300 -0.008 0.000 1.038 374 V CB -0.754 31.056 31.823 -0.021 0.000 0.646 374 V HN 0.663 nan 8.190 nan 0.000 0.447 375 K N -0.018 120.395 120.400 0.022 0.000 2.032 375 K HA -0.283 4.037 4.320 -0.000 0.000 0.209 375 K C 2.225 178.844 176.600 0.031 0.000 1.048 375 K CA 2.013 58.314 56.287 0.023 0.000 0.927 375 K CB -0.166 32.346 32.500 0.020 0.000 0.712 375 K HN 0.298 nan 8.250 nan 0.000 0.441 376 K N 1.040 121.460 120.400 0.034 0.000 2.057 376 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 376 K C 1.754 178.374 176.600 0.033 0.000 1.049 376 K CA 1.423 57.732 56.287 0.037 0.000 0.931 376 K CB -0.213 32.310 32.500 0.038 0.000 0.714 376 K HN 0.183 nan 8.250 nan 0.000 0.440 377 I N 0.347 120.925 120.570 0.013 0.000 2.163 377 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 377 I C 2.293 178.416 176.117 0.010 0.000 1.085 377 I CA 1.397 62.688 61.300 -0.014 0.000 1.347 377 I CB -0.423 37.539 38.000 -0.063 0.000 1.044 377 I HN 0.267 nan 8.210 nan 0.000 0.408 378 A N 0.137 122.984 122.820 0.044 0.000 1.898 378 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 378 A C 2.176 179.896 177.584 0.227 0.000 1.181 378 A CA 1.598 53.724 52.037 0.148 0.000 0.620 378 A CB -0.548 18.569 19.000 0.194 0.000 0.819 378 A HN 0.335 nan 8.150 nan 0.000 0.442 379 E N -0.029 120.253 120.200 0.136 0.000 2.130 379 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 379 E C 2.112 178.834 176.600 0.204 0.000 0.998 379 E CA 1.511 57.995 56.400 0.140 0.000 0.806 379 E CB -0.314 29.431 29.700 0.075 0.000 0.738 379 E HN 0.584 nan 8.360 nan 0.000 0.459 380 A N 0.491 123.395 122.820 0.140 0.000 1.873 380 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 380 A C 2.377 180.040 177.584 0.131 0.000 1.186 380 A CA 1.756 53.861 52.037 0.113 0.000 0.616 380 A CB -0.983 18.049 19.000 0.053 0.000 0.823 380 A HN 0.339 nan 8.150 nan 0.000 0.442 381 A N -0.836 122.052 122.820 0.113 0.000 1.859 381 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 381 A C 2.099 179.837 177.584 0.256 0.000 1.198 381 A CA 1.828 53.904 52.037 0.065 0.000 0.629 381 A CB -0.971 17.900 19.000 -0.215 0.000 0.830 381 A HN 0.761 nan 8.150 nan 0.000 0.446 382 F N 0.427 120.589 119.950 0.353 0.000 2.120 382 F HA -0.236 4.291 4.527 -0.000 0.000 0.300 382 F C 2.450 178.345 175.800 0.159 0.000 1.095 382 F CA 2.257 60.464 58.000 0.345 0.000 1.249 382 F CB -0.204 38.930 39.000 0.223 0.000 0.995 382 F HN 0.156 nan 8.300 nan 0.000 0.480 383 R N 0.304 120.980 120.500 0.293 0.000 2.080 383 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 383 R C 2.488 178.790 176.300 0.003 0.000 1.137 383 R CA 2.222 58.406 56.100 0.141 0.000 0.943 383 R CB -1.006 29.387 30.300 0.154 0.000 0.846 383 R HN 0.443 nan 8.270 nan 0.000 0.431 384 V N 0.424 120.351 119.914 0.021 0.000 2.427 384 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 384 V C 1.591 177.656 176.094 -0.047 0.000 1.051 384 V CA 2.231 64.527 62.300 -0.008 0.000 1.048 384 V CB -0.651 31.176 31.823 0.006 0.000 0.666 384 V HN 0.261 nan 8.190 nan 0.000 0.456 385 N N 0.619 119.283 118.700 -0.061 0.000 2.137 385 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 385 N C 1.867 177.269 175.510 -0.181 0.000 1.017 385 N CA 2.075 55.070 53.050 -0.092 0.000 0.859 385 N CB -0.307 38.152 38.487 -0.048 0.000 1.002 385 N HN 0.847 nan 8.380 nan 0.000 0.428 386 E N 0.147 120.169 120.200 -0.297 0.000 2.033 386 E HA -0.098 4.252 4.350 -0.000 0.000 0.189 386 E C 1.214 177.742 176.600 -0.120 0.000 0.979 386 E CA 0.767 57.006 56.400 -0.269 0.000 0.802 386 E CB 0.161 29.651 29.700 -0.350 0.000 0.763 386 E HN 0.067 nan 8.360 nan 0.000 0.449 387 K N 0.397 120.748 120.400 -0.081 0.000 2.209 387 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 387 K C 1.700 178.284 176.600 -0.027 0.000 1.048 387 K CA 1.508 57.774 56.287 -0.035 0.000 0.940 387 K CB -0.163 32.329 32.500 -0.013 0.000 0.729 387 K HN 0.414 nan 8.250 nan 0.000 0.451 388 T N -2.428 112.106 114.554 -0.033 0.000 2.412 388 T HA 0.180 4.530 4.350 -0.000 0.000 0.202 388 T C -0.269 174.416 174.700 -0.025 0.000 0.848 388 T CA -0.757 61.330 62.100 -0.021 0.000 1.196 388 T CB 0.664 69.526 68.868 -0.011 0.000 2.323 388 T HN -0.029 nan 8.240 nan 0.000 0.482 389 E N 2.113 122.302 120.200 -0.017 0.000 2.105 389 E HA 0.194 4.544 4.350 -0.000 0.000 0.285 389 E C -0.542 176.049 176.600 -0.014 0.000 1.055 389 E CA -0.559 55.832 56.400 -0.015 0.000 0.843 389 E CB 0.297 29.992 29.700 -0.009 0.000 1.067 389 E HN 0.459 nan 8.360 nan 0.000 0.398 390 N N 5.763 124.451 118.700 -0.019 0.000 2.406 390 N HA -0.009 4.731 4.740 -0.000 0.000 0.265 390 N C 0.228 175.750 175.510 0.020 0.000 1.203 390 N CA 0.023 53.066 53.050 -0.012 0.000 0.945 390 N CB 0.305 38.773 38.487 -0.032 0.000 1.165 390 N HN 0.647 nan 8.380 nan 0.000 0.485 391 I N 1.107 121.700 120.570 0.038 0.000 3.856 391 I HA 0.406 4.576 4.170 -0.000 0.000 0.333 391 I C 1.004 177.173 176.117 0.087 0.000 1.525 391 I CA -0.567 60.762 61.300 0.048 0.000 1.173 391 I CB -0.224 37.794 38.000 0.030 0.000 1.175 391 I HN 0.477 nan 8.210 nan 0.000 0.424 392 G N 2.114 110.996 108.800 0.136 0.000 2.564 392 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.273 392 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.273 392 G C 0.863 175.939 174.900 0.293 0.000 1.242 392 G CA 0.627 45.864 45.100 0.229 0.000 0.951 392 G HN 0.702 nan 8.290 nan 0.000 0.564 393 A N -1.088 121.907 122.820 0.292 0.000 2.019 393 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 393 A C 2.453 180.079 177.584 0.070 0.000 1.164 393 A CA 2.389 54.541 52.037 0.190 0.000 0.644 393 A CB -0.406 18.728 19.000 0.223 0.000 0.805 393 A HN 0.616 nan 8.150 nan 0.000 0.449 394 R N -0.373 120.188 120.500 0.101 0.000 2.139 394 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 394 R C 2.105 178.451 176.300 0.077 0.000 1.145 394 R CA 1.680 57.837 56.100 0.095 0.000 0.976 394 R CB -0.701 29.610 30.300 0.018 0.000 0.866 394 R HN 0.540 nan 8.270 nan 0.000 0.449 395 R N 1.007 121.500 120.500 -0.011 0.000 2.139 395 R HA -0.082 4.258 4.340 -0.000 0.000 0.243 395 R C 2.161 178.381 176.300 -0.134 0.000 1.145 395 R CA 1.243 57.303 56.100 -0.067 0.000 0.976 395 R CB -0.658 29.597 30.300 -0.076 0.000 0.866 395 R HN 0.261 nan 8.270 nan 0.000 0.449 396 L N -0.962 120.115 121.223 -0.245 0.000 2.093 396 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 396 L C 2.310 179.085 176.870 -0.159 0.000 1.085 396 L CA 1.415 56.086 54.840 -0.282 0.000 0.755 396 L CB -0.649 41.170 42.059 -0.399 0.000 0.904 396 L HN 0.382 nan 8.230 nan 0.000 0.435 397 H N -0.888 118.134 119.070 -0.080 0.000 2.421 397 H HA -0.118 4.438 4.556 -0.000 0.000 0.298 397 H C 2.269 177.596 175.328 -0.003 0.000 1.087 397 H CA 1.691 57.731 56.048 -0.013 0.000 1.330 397 H CB -0.115 29.642 29.762 -0.009 0.000 1.388 397 H HN 0.344 nan 8.280 nan 0.000 0.526 398 T N 0.772 115.383 114.554 0.095 0.000 2.643 398 T HA -0.101 4.249 4.350 -0.000 0.000 0.264 398 T C 2.460 177.163 174.700 0.005 0.000 1.045 398 T CA 1.384 63.509 62.100 0.041 0.000 1.155 398 T CB -0.406 68.471 68.868 0.015 0.000 0.863 398 T HN 0.076 nan 8.240 nan 0.000 0.420 399 V N 1.763 121.659 119.914 -0.031 0.000 2.343 399 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 399 V C 2.653 178.706 176.094 -0.068 0.000 1.051 399 V CA 1.297 63.566 62.300 -0.052 0.000 1.036 399 V CB -0.603 31.178 31.823 -0.070 0.000 0.654 399 V HN 0.408 nan 8.190 nan 0.000 0.451 400 M N -0.245 119.312 119.600 -0.072 0.000 2.149 400 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 400 M C 2.212 178.454 176.300 -0.096 0.000 1.064 400 M CA 1.779 57.026 55.300 -0.088 0.000 1.102 400 M CB -1.124 31.480 32.600 0.007 0.000 1.369 400 M HN 0.400 nan 8.290 nan 0.000 0.408 401 E N -0.114 120.097 120.200 0.018 0.000 2.208 401 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 401 E C 2.023 178.608 176.600 -0.024 0.000 0.988 401 E CA 1.007 57.431 56.400 0.041 0.000 0.828 401 E CB -0.116 29.647 29.700 0.106 0.000 0.763 401 E HN 0.345 nan 8.360 nan 0.000 0.478 402 R N -0.447 120.032 120.500 -0.036 0.000 2.189 402 R HA 0.049 4.389 4.340 -0.000 0.000 0.218 402 R C 2.237 178.490 176.300 -0.078 0.000 1.074 402 R CA 0.836 56.910 56.100 -0.042 0.000 0.991 402 R CB -0.058 30.224 30.300 -0.031 0.000 0.883 402 R HN 0.327 nan 8.270 nan 0.000 0.457 403 L N -0.776 120.370 121.223 -0.129 0.000 2.200 403 L HA 0.056 4.396 4.340 -0.000 0.000 0.200 403 L C 1.366 178.093 176.870 -0.239 0.000 1.072 403 L CA 0.586 55.308 54.840 -0.197 0.000 0.787 403 L CB 0.025 41.952 42.059 -0.220 0.000 0.957 403 L HN 0.129 nan 8.230 nan 0.000 0.459 404 M N 0.457 119.880 119.600 -0.294 0.000 2.700 404 M HA -0.111 4.369 4.480 -0.000 0.000 0.249 404 M C 1.306 177.534 176.300 -0.120 0.000 1.082 404 M CA 0.622 55.733 55.300 -0.316 0.000 1.077 404 M CB -1.626 30.531 32.600 -0.737 0.000 1.477 404 M HN 0.378 nan 8.290 nan 0.000 0.529 405 D N 1.661 122.014 120.400 -0.078 0.000 2.435 405 D HA -0.242 4.398 4.640 -0.000 0.000 0.206 405 D C 1.497 177.821 176.300 0.042 0.000 1.055 405 D CA 2.006 56.000 54.000 -0.010 0.000 0.908 405 D CB 0.281 41.069 40.800 -0.020 0.000 1.151 405 D HN 0.183 nan 8.370 nan 0.000 0.479 406 K N 0.432 120.865 120.400 0.054 0.000 2.020 406 K HA -0.083 4.237 4.320 -0.000 0.000 0.212 406 K C 2.352 179.039 176.600 0.144 0.000 1.050 406 K CA 0.964 57.314 56.287 0.105 0.000 0.929 406 K CB -0.723 31.847 32.500 0.116 0.000 0.714 406 K HN 0.375 nan 8.250 nan 0.000 0.443 407 I N 0.444 121.086 120.570 0.119 0.000 2.127 407 I HA -0.346 3.824 4.170 -0.000 0.000 0.241 407 I C 2.340 178.526 176.117 0.115 0.000 1.075 407 I CA 1.338 62.703 61.300 0.107 0.000 1.334 407 I CB -0.469 37.579 38.000 0.079 0.000 1.040 407 I HN 0.162 nan 8.210 nan 0.000 0.405 408 S N 0.007 115.776 115.700 0.115 0.000 2.413 408 S HA -0.260 4.210 4.470 -0.000 0.000 0.237 408 S C 1.802 176.522 174.600 0.200 0.000 1.044 408 S CA 1.792 60.083 58.200 0.152 0.000 1.024 408 S CB -0.343 62.951 63.200 0.157 0.000 0.829 408 S HN 0.433 nan 8.310 nan 0.000 0.475 409 F N 1.483 121.456 119.950 0.038 0.000 2.188 409 F HA 0.142 4.669 4.527 -0.000 0.000 0.289 409 F C 2.423 178.239 175.800 0.027 0.000 1.082 409 F CA 1.437 59.456 58.000 0.032 0.000 1.282 409 F CB -0.625 38.391 39.000 0.027 0.000 1.060 409 F HN 0.106 nan 8.300 nan 0.000 0.493 410 S N 0.879 116.639 115.700 0.100 0.000 2.481 410 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 410 S C 2.218 176.792 174.600 -0.042 0.000 0.996 410 S CA 0.561 58.745 58.200 -0.026 0.000 0.942 410 S CB -0.741 62.504 63.200 0.076 0.000 0.768 410 S HN 0.476 nan 8.310 nan 0.000 0.520 411 A N 1.833 124.651 122.820 -0.003 0.000 1.958 411 A HA -0.187 4.133 4.320 -0.000 0.000 0.221 411 A C 2.306 179.870 177.584 -0.033 0.000 1.178 411 A CA 1.985 54.021 52.037 -0.001 0.000 0.642 411 A CB -1.135 17.884 19.000 0.030 0.000 0.816 411 A HN 0.468 nan 8.150 nan 0.000 0.453 412 S N 0.469 116.124 115.700 -0.076 0.000 2.354 412 S HA -0.158 4.312 4.470 -0.000 0.000 0.219 412 S C 0.889 175.445 174.600 -0.073 0.000 1.035 412 S CA 1.419 59.568 58.200 -0.085 0.000 1.037 412 S CB -0.519 62.598 63.200 -0.138 0.000 0.956 412 S HN 0.762 nan 8.310 nan 0.000 0.428 413 D N 0.702 121.047 120.400 -0.091 0.000 2.896 413 D HA 0.148 4.788 4.640 -0.000 0.000 0.240 413 D C 0.178 176.451 176.300 -0.045 0.000 1.193 413 D CA 0.022 53.983 54.000 -0.065 0.000 0.983 413 D CB 0.412 41.169 40.800 -0.073 0.000 1.074 413 D HN 0.378 nan 8.370 nan 0.000 0.496 414 M N 0.696 120.275 119.600 -0.035 0.000 3.052 414 M HA -0.009 4.471 4.480 -0.000 0.000 0.469 414 M C -0.321 175.967 176.300 -0.019 0.000 1.392 414 M CA -0.412 54.874 55.300 -0.023 0.000 0.804 414 M CB 0.523 33.113 32.600 -0.017 0.000 1.610 414 M HN -0.077 nan 8.290 nan 0.000 0.556 415 N N 1.004 119.692 118.700 -0.021 0.000 2.292 415 N HA -0.030 4.710 4.740 -0.000 0.000 0.242 415 N C 1.193 176.694 175.510 -0.015 0.000 1.243 415 N CA 2.720 55.760 53.050 -0.016 0.000 0.851 415 N CB 0.747 39.223 38.487 -0.017 0.000 1.093 415 N HN 0.627 nan 8.380 nan 0.000 0.450 416 G N 1.894 110.687 108.800 -0.012 0.000 2.507 416 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.240 416 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.240 416 G C 0.307 175.198 174.900 -0.015 0.000 1.119 416 G CA 0.805 45.898 45.100 -0.012 0.000 0.664 416 G HN 0.726 nan 8.290 nan 0.000 0.516 417 Q N 0.680 120.470 119.800 -0.017 0.000 2.722 417 Q HA 0.460 4.800 4.340 -0.000 0.000 0.214 417 Q C 0.471 176.458 176.000 -0.022 0.000 1.109 417 Q CA 1.087 56.877 55.803 -0.020 0.000 1.066 417 Q CB 0.311 29.035 28.738 -0.023 0.000 1.290 417 Q HN 0.786 nan 8.270 nan 0.000 0.620 418 T N -2.953 111.584 114.554 -0.028 0.000 3.143 418 T HA 0.468 4.818 4.350 -0.000 0.000 0.312 418 T C -0.722 173.952 174.700 -0.044 0.000 0.986 418 T CA -0.893 61.188 62.100 -0.033 0.000 1.024 418 T CB 0.733 69.584 68.868 -0.030 0.000 1.030 418 T HN 0.258 nan 8.240 nan 0.000 0.448 419 V N 4.269 124.153 119.914 -0.049 0.000 2.461 419 V HA 0.436 4.556 4.120 -0.000 0.000 0.275 419 V C 0.640 176.693 176.094 -0.068 0.000 1.047 419 V CA -0.833 61.436 62.300 -0.051 0.000 0.955 419 V CB 1.045 32.860 31.823 -0.013 0.000 0.988 419 V HN 0.993 nan 8.190 nan 0.000 0.471 420 N N 5.291 123.957 118.700 -0.056 0.000 2.609 420 N HA 0.335 5.075 4.740 -0.000 0.000 0.234 420 N C -0.620 174.899 175.510 0.015 0.000 1.001 420 N CA -0.463 52.559 53.050 -0.046 0.000 0.926 420 N CB 0.834 39.300 38.487 -0.035 0.000 1.130 420 N HN 0.657 nan 8.380 nan 0.000 0.510 421 I N 3.817 124.389 120.570 0.004 0.000 2.329 421 I HA 0.013 4.183 4.170 -0.000 0.000 0.295 421 I C 0.264 176.454 176.117 0.122 0.000 1.109 421 I CA -0.410 60.979 61.300 0.148 0.000 1.297 421 I CB -0.053 37.886 38.000 -0.102 0.000 1.433 421 I HN 0.512 nan 8.210 nan 0.000 0.509 422 D N 5.204 125.701 120.400 0.161 0.000 2.588 422 D HA 0.417 5.057 4.640 -0.000 0.000 0.268 422 D C 1.038 177.414 176.300 0.126 0.000 1.176 422 D CA -0.704 53.364 54.000 0.115 0.000 1.080 422 D CB 0.746 41.592 40.800 0.076 0.000 1.186 422 D HN 0.298 nan 8.370 nan 0.000 0.619 423 A N -0.224 122.650 122.820 0.091 0.000 1.902 423 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 423 A C 2.138 179.775 177.584 0.088 0.000 1.181 423 A CA 2.657 54.741 52.037 0.078 0.000 0.623 423 A CB -1.416 17.617 19.000 0.057 0.000 0.818 423 A HN 0.665 nan 8.150 nan 0.000 0.443 424 A N -1.573 121.301 122.820 0.090 0.000 1.933 424 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 424 A C 2.161 179.837 177.584 0.154 0.000 1.175 424 A CA 1.492 53.582 52.037 0.089 0.000 0.628 424 A CB -0.828 18.206 19.000 0.057 0.000 0.814 424 A HN 0.735 nan 8.150 nan 0.000 0.444 425 Y N 0.273 120.576 120.300 0.005 0.000 2.089 425 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 425 Y C 2.454 178.359 175.900 0.008 0.000 1.139 425 Y CA 1.492 59.592 58.100 -0.001 0.000 1.123 425 Y CB -0.082 38.370 38.460 -0.012 0.000 0.980 425 Y HN 0.150 nan 8.280 nan 0.000 0.493 426 V N 0.766 120.735 119.914 0.092 0.000 2.255 426 V HA -0.401 3.719 4.120 -0.000 0.000 0.247 426 V C 2.731 178.838 176.094 0.021 0.000 1.051 426 V CA 1.914 64.194 62.300 -0.034 0.000 1.018 426 V CB -1.548 30.270 31.823 -0.009 0.000 0.641 426 V HN 0.597 nan 8.190 nan 0.000 0.445 427 A N -0.142 122.711 122.820 0.055 0.000 1.958 427 A HA -0.351 3.969 4.320 -0.000 0.000 0.221 427 A C 2.193 179.810 177.584 0.055 0.000 1.178 427 A CA 2.325 54.392 52.037 0.049 0.000 0.642 427 A CB -0.664 18.368 19.000 0.052 0.000 0.816 427 A HN 0.724 nan 8.150 nan 0.000 0.453 428 D N -0.277 120.177 120.400 0.089 0.000 2.106 428 D HA -0.010 4.630 4.640 -0.000 0.000 0.203 428 D C 2.092 178.442 176.300 0.083 0.000 0.977 428 D CA 1.321 55.378 54.000 0.095 0.000 0.844 428 D CB -0.265 40.615 40.800 0.134 0.000 1.002 428 D HN 0.300 nan 8.370 nan 0.000 0.461 429 A N 0.901 123.779 122.820 0.097 0.000 2.076 429 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 429 A C 2.513 180.090 177.584 -0.010 0.000 1.160 429 A CA 0.816 52.871 52.037 0.030 0.000 0.653 429 A CB -0.628 18.310 19.000 -0.103 0.000 0.801 429 A HN 0.419 nan 8.150 nan 0.000 0.455 430 L N -1.957 119.261 121.223 -0.009 0.000 2.446 430 L HA 0.181 4.521 4.340 -0.000 0.000 0.219 430 L C 1.878 178.749 176.870 0.003 0.000 1.116 430 L CA 0.366 55.199 54.840 -0.011 0.000 0.844 430 L CB -0.867 41.185 42.059 -0.011 0.000 0.970 430 L HN 0.626 nan 8.230 nan 0.000 0.457 431 G N 1.238 110.047 108.800 0.014 0.000 2.591 431 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.298 431 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.298 431 G C -0.083 174.826 174.900 0.015 0.000 1.195 431 G CA -0.011 45.098 45.100 0.015 0.000 0.989 431 G HN 0.404 nan 8.290 nan 0.000 0.551 432 E N -0.884 119.324 120.200 0.012 0.000 2.246 432 E HA 0.545 4.895 4.350 -0.000 0.000 0.266 432 E C -1.156 175.451 176.600 0.012 0.000 0.880 432 E CA -0.712 55.696 56.400 0.014 0.000 0.762 432 E CB 2.745 32.453 29.700 0.013 0.000 1.180 432 E HN 0.428 nan 8.360 nan 0.000 0.416 433 V N 3.385 123.308 119.914 0.015 0.000 2.349 433 V HA 0.120 4.240 4.120 -0.000 0.000 0.284 433 V C -0.028 176.075 176.094 0.015 0.000 1.014 433 V CA -1.037 61.271 62.300 0.014 0.000 0.826 433 V CB 1.408 33.239 31.823 0.012 0.000 1.009 433 V HN 0.580 nan 8.190 nan 0.000 0.431 434 V N 3.751 123.673 119.914 0.013 0.000 3.023 434 V HA -0.156 3.964 4.120 -0.000 0.000 0.274 434 V C 0.936 177.038 176.094 0.015 0.000 1.534 434 V CA 0.732 63.040 62.300 0.014 0.000 1.504 434 V CB -0.501 31.330 31.823 0.013 0.000 0.849 434 V HN 1.150 nan 8.190 nan 0.000 0.493 435 E N 3.296 123.506 120.200 0.016 0.000 3.312 435 E HA 0.287 4.637 4.350 -0.000 0.000 0.215 435 E C -0.082 176.530 176.600 0.019 0.000 1.160 435 E CA -0.940 55.470 56.400 0.016 0.000 1.267 435 E CB 0.047 29.758 29.700 0.018 0.000 1.361 435 E HN 0.723 nan 8.360 nan 0.000 0.433 436 N N 2.322 121.034 118.700 0.021 0.000 1.602 436 N HA -0.246 4.494 4.740 -0.000 0.000 0.427 436 N C -0.196 175.337 175.510 0.037 0.000 1.097 436 N CA 1.092 54.161 53.050 0.031 0.000 1.023 436 N CB 0.232 38.739 38.487 0.033 0.000 0.902 436 N HN 0.684 nan 8.380 nan 0.000 0.601 437 E N 0.873 121.101 120.200 0.046 0.000 2.830 437 E HA 0.054 4.404 4.350 -0.000 0.000 0.225 437 E C -0.113 176.538 176.600 0.085 0.000 1.109 437 E CA -0.317 56.110 56.400 0.045 0.000 1.392 437 E CB 0.077 29.789 29.700 0.019 0.000 1.349 437 E HN 0.332 nan 8.360 nan 0.000 0.433 438 D N 0.499 120.978 120.400 0.131 0.000 2.265 438 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 438 D C 0.902 177.339 176.300 0.229 0.000 0.977 438 D CA 0.673 54.827 54.000 0.258 0.000 0.871 438 D CB 0.185 41.084 40.800 0.165 0.000 0.925 438 D HN 0.405 nan 8.370 nan 0.000 0.485 439 L N 0.686 121.973 121.223 0.106 0.000 2.484 439 L HA -0.190 4.150 4.340 -0.000 0.000 0.297 439 L C 1.711 178.583 176.870 0.004 0.000 1.292 439 L CA 0.019 54.892 54.840 0.054 0.000 0.827 439 L CB -0.094 41.981 42.059 0.027 0.000 1.077 439 L HN 0.038 nan 8.230 nan 0.000 0.560 440 S N -0.581 115.109 115.700 -0.016 0.000 4.050 440 S HA -0.367 4.103 4.470 -0.000 0.000 0.602 440 S C 1.441 175.946 174.600 -0.158 0.000 2.030 440 S CA 0.972 59.131 58.200 -0.069 0.000 4.208 440 S CB -0.742 62.409 63.200 -0.081 0.000 0.290 440 S HN 0.757 nan 8.310 nan 0.000 0.615 441 R N 0.367 120.688 120.500 -0.298 0.000 2.589 441 R HA -0.258 4.082 4.340 -0.000 0.000 0.146 441 R C 1.553 177.481 176.300 -0.619 0.000 0.641 441 R CA 2.986 58.720 56.100 -0.609 0.000 0.238 441 R CB -2.027 27.604 30.300 -1.115 0.000 0.605 441 R HN 0.696 nan 8.270 nan 0.000 0.237 442 F N -0.353 119.597 119.950 -0.000 0.000 2.695 442 F HA 0.414 4.941 4.527 -0.000 0.000 0.303 442 F C 1.056 176.856 175.800 -0.000 0.000 1.091 442 F CA -0.379 57.621 58.000 -0.000 0.000 1.300 442 F CB 0.282 39.282 39.000 -0.001 0.000 1.071 442 F HN -0.097 nan 8.300 nan 0.000 0.578 443 I N 1.255 121.892 120.570 0.113 0.000 2.577 443 I HA 0.446 4.616 4.170 -0.000 0.000 0.305 443 I C -0.414 175.724 176.117 0.035 0.000 0.986 443 I CA -1.048 60.300 61.300 0.079 0.000 1.189 443 I CB 2.166 40.208 38.000 0.069 0.000 1.355 443 I HN -0.010 nan 8.210 nan 0.000 0.476 444 L N 0.000 121.243 121.223 0.033 0.000 2.949 444 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 444 L CA 0.000 54.851 54.840 0.019 0.000 0.813 444 L CB 0.000 42.071 42.059 0.020 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502