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 1oi6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQARKLAVDG AIEFTPRVFA DDRGLLILPY QEEAFVEAHG GPLFRVAQTI DATA SEQUENCE HSMSKRGVVR GIHYTVTPPG TAKYVYCARG KAMDIVIDIR VGSPTFGQWD DATA SEQUENCE SVLMDQQDPR AVYLPVGVGH AFVALEDDTV MSYMLSRSYV TQDELALSAL DATA SEQUENCE DPALGLPIDI GVEPIVSDRD RVAITLAEAQ RQGLLPDYTT SQEIERRLTA DATA SEQUENCE VPV 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 0.000 176.358 176.300 0.097 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 Q N 2.339 122.197 119.800 0.098 0.000 2.306 2 Q HA 0.893 5.232 4.340 -0.003 0.000 0.265 2 Q C -1.012 175.037 176.000 0.082 0.000 1.022 2 Q CA -0.839 55.006 55.803 0.071 0.000 0.853 2 Q CB 2.460 31.215 28.738 0.029 0.000 1.327 2 Q HN 0.724 nan 8.270 nan 0.000 0.449 3 A N 2.234 125.059 122.820 0.007 0.000 2.365 3 A HA 0.753 5.072 4.320 -0.003 0.000 0.318 3 A C -1.066 176.415 177.584 -0.170 0.000 1.091 3 A CA -0.605 51.322 52.037 -0.184 0.000 0.763 3 A CB 1.378 20.265 19.000 -0.189 0.000 1.248 3 A HN 0.715 nan 8.150 nan 0.000 0.442 4 R N 1.863 122.223 120.500 -0.233 0.000 2.514 4 R HA 0.342 4.681 4.340 -0.003 0.000 0.296 4 R C -1.151 175.060 176.300 -0.148 0.000 1.012 4 R CA -0.516 55.500 56.100 -0.139 0.000 0.897 4 R CB 1.199 31.445 30.300 -0.090 0.000 1.184 4 R HN 0.777 nan 8.270 nan 0.000 0.440 5 K N 4.372 124.713 120.400 -0.099 0.000 2.368 5 K HA 0.164 4.482 4.320 -0.003 0.000 0.282 5 K C 0.064 176.643 176.600 -0.036 0.000 1.035 5 K CA -0.027 56.223 56.287 -0.060 0.000 0.973 5 K CB 0.748 33.229 32.500 -0.031 0.000 0.957 5 K HN 0.386 nan 8.250 nan 0.000 0.474 6 L N 1.540 122.755 121.223 -0.013 0.000 2.479 6 L HA 0.138 4.477 4.340 -0.003 0.000 0.249 6 L C 1.562 178.435 176.870 0.005 0.000 1.178 6 L CA -0.176 54.666 54.840 0.002 0.000 0.811 6 L CB 0.660 42.736 42.059 0.028 0.000 1.187 6 L HN 0.784 nan 8.230 nan 0.000 0.480 7 A N 0.955 123.771 122.820 -0.008 0.000 2.014 7 A HA 0.056 4.375 4.320 -0.003 0.000 0.218 7 A C 0.787 178.367 177.584 -0.006 0.000 1.163 7 A CA 0.347 52.368 52.037 -0.027 0.000 0.652 7 A CB -0.223 18.734 19.000 -0.072 0.000 0.808 7 A HN 0.352 nan 8.150 nan 0.000 0.449 8 V N 1.943 121.871 119.914 0.024 0.000 2.470 8 V HA 0.064 4.182 4.120 -0.003 0.000 0.276 8 V C -0.024 176.120 176.094 0.084 0.000 1.040 8 V CA -0.439 61.892 62.300 0.052 0.000 1.008 8 V CB 0.625 32.495 31.823 0.079 0.000 0.990 8 V HN 0.526 nan 8.190 nan 0.000 0.477 9 D N 4.371 124.830 120.400 0.098 0.000 2.487 9 D HA 0.343 4.981 4.640 -0.003 0.000 0.243 9 D C 1.215 177.632 176.300 0.195 0.000 1.154 9 D CA 1.738 55.822 54.000 0.139 0.000 0.876 9 D CB 0.523 41.424 40.800 0.168 0.000 1.161 9 D HN 0.887 nan 8.370 nan 0.000 0.478 10 G N 2.431 111.343 108.800 0.188 0.000 2.253 10 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.251 10 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.251 10 G C 0.491 175.579 174.900 0.313 0.000 0.998 10 G CA 0.232 45.489 45.100 0.262 0.000 0.621 10 G HN 0.972 nan 8.290 nan 0.000 0.524 11 A N 0.060 123.006 122.820 0.211 0.000 2.388 11 A HA 0.735 5.053 4.320 -0.003 0.000 0.257 11 A C 0.129 177.804 177.584 0.153 0.000 1.095 11 A CA 0.376 52.527 52.037 0.190 0.000 0.791 11 A CB 0.295 19.363 19.000 0.113 0.000 1.029 11 A HN 0.952 nan 8.150 nan 0.000 0.489 12 I N 0.935 121.604 120.570 0.165 0.000 2.619 12 I HA 0.305 4.473 4.170 -0.003 0.000 0.292 12 I C -0.130 175.899 176.117 -0.147 0.000 1.100 12 I CA -0.332 60.929 61.300 -0.065 0.000 1.043 12 I CB 2.166 40.045 38.000 -0.202 0.000 1.239 12 I HN 0.796 nan 8.210 nan 0.000 0.420 13 E N 5.693 125.747 120.200 -0.244 0.000 2.156 13 E HA 0.465 4.814 4.350 -0.003 0.000 0.279 13 E C -1.730 174.673 176.600 -0.327 0.000 0.965 13 E CA -0.512 55.789 56.400 -0.164 0.000 0.789 13 E CB 1.039 30.695 29.700 -0.074 0.000 1.098 13 E HN 0.350 nan 8.360 nan 0.000 0.397 14 F N 1.951 121.944 119.950 0.070 0.000 2.458 14 F HA 0.294 4.820 4.527 -0.002 0.000 0.336 14 F C 0.247 176.077 175.800 0.050 0.000 1.114 14 F CA -0.592 57.459 58.000 0.085 0.000 0.987 14 F CB 2.275 41.379 39.000 0.174 0.000 1.130 14 F HN 0.202 nan 8.300 nan 0.000 0.458 15 T N 5.161 119.826 114.554 0.185 0.000 2.893 15 T HA 0.312 4.661 4.350 -0.003 0.000 0.324 15 T C -2.622 172.127 174.700 0.082 0.000 1.082 15 T CA -1.461 60.699 62.100 0.100 0.000 0.983 15 T CB 0.820 69.715 68.868 0.045 0.000 1.005 15 T HN 0.197 nan 8.240 nan 0.000 0.475 16 P HA 0.257 nan 4.420 nan 0.000 0.274 16 P C -0.168 177.093 177.300 -0.065 0.000 1.231 16 P CA -0.657 62.454 63.100 0.018 0.000 0.790 16 P CB 1.047 32.752 31.700 0.008 0.000 0.951 17 R N 0.588 121.006 120.500 -0.136 0.000 2.594 17 R HA 0.325 4.663 4.340 -0.003 0.000 0.272 17 R C -0.355 175.600 176.300 -0.575 0.000 1.074 17 R CA -0.625 55.245 56.100 -0.384 0.000 1.105 17 R CB 0.339 30.321 30.300 -0.529 0.000 1.008 17 R HN 0.295 nan 8.270 nan 0.000 0.472 18 V N 4.679 124.274 119.914 -0.532 0.000 2.370 18 V HA 0.262 4.380 4.120 -0.003 0.000 0.279 18 V C -0.444 175.314 176.094 -0.560 0.000 1.029 18 V CA -0.418 61.645 62.300 -0.395 0.000 0.870 18 V CB 0.586 32.309 31.823 -0.166 0.000 0.984 18 V HN 0.459 nan 8.190 nan 0.000 0.451 19 F N 3.147 123.099 119.950 0.004 0.000 2.408 19 F HA 0.769 5.295 4.527 -0.001 0.000 0.344 19 F C 0.546 176.350 175.800 0.006 0.000 1.112 19 F CA -0.444 57.558 58.000 0.003 0.000 1.096 19 F CB 1.512 40.511 39.000 -0.001 0.000 1.129 19 F HN 0.553 nan 8.300 nan 0.000 0.486 20 A N 2.619 125.540 122.820 0.168 0.000 2.401 20 A HA 0.821 5.139 4.320 -0.003 0.000 0.310 20 A C -1.180 176.458 177.584 0.089 0.000 1.075 20 A CA -0.457 51.639 52.037 0.097 0.000 0.746 20 A CB 1.438 20.469 19.000 0.053 0.000 1.277 20 A HN 0.734 nan 8.150 nan 0.000 0.425 21 D N -0.380 120.059 120.400 0.065 0.000 2.825 21 D HA 0.217 4.856 4.640 -0.003 0.000 0.327 21 D C 0.010 176.331 176.300 0.036 0.000 1.277 21 D CA 0.200 54.228 54.000 0.048 0.000 0.950 21 D CB -0.074 40.752 40.800 0.043 0.000 1.438 21 D HN 0.334 nan 8.370 nan 0.000 0.526 22 D N -0.383 120.034 120.400 0.027 0.000 2.310 22 D HA -0.121 4.517 4.640 -0.003 0.000 0.212 22 D C 1.210 177.523 176.300 0.022 0.000 0.965 22 D CA 0.792 54.805 54.000 0.022 0.000 0.879 22 D CB -0.055 40.756 40.800 0.018 0.000 0.921 22 D HN 0.381 nan 8.370 nan 0.000 0.510 23 R N -0.355 120.160 120.500 0.024 0.000 2.210 23 R HA 0.372 4.711 4.340 -0.003 0.000 0.203 23 R C 1.314 177.632 176.300 0.029 0.000 1.010 23 R CA 0.679 56.793 56.100 0.024 0.000 1.008 23 R CB 0.548 30.861 30.300 0.022 0.000 0.923 23 R HN 0.331 nan 8.270 nan 0.000 0.469 24 G N 0.327 109.149 108.800 0.035 0.000 2.470 24 G HA2 0.145 4.104 3.960 -0.003 0.000 0.145 24 G HA3 0.145 4.104 3.960 -0.003 0.000 0.145 24 G C -1.961 172.971 174.900 0.052 0.000 1.223 24 G CA -0.513 44.611 45.100 0.041 0.000 1.058 24 G HN 0.091 nan 8.290 nan 0.000 0.469 25 L N -1.756 119.503 121.223 0.060 0.000 2.341 25 L HA 1.041 5.379 4.340 -0.003 0.000 0.254 25 L C -1.020 175.906 176.870 0.093 0.000 1.040 25 L CA -1.284 53.602 54.840 0.077 0.000 0.837 25 L CB 1.885 43.980 42.059 0.059 0.000 1.425 25 L HN 1.357 nan 8.230 nan 0.000 0.414 26 L N 1.948 123.251 121.223 0.134 0.000 2.493 26 L HA 0.840 5.179 4.340 -0.003 0.000 0.265 26 L C -1.215 175.770 176.870 0.192 0.000 0.954 26 L CA -0.296 54.637 54.840 0.155 0.000 0.844 26 L CB 1.852 44.015 42.059 0.174 0.000 1.302 26 L HN 0.846 nan 8.230 nan 0.000 0.405 27 I N 1.569 122.211 120.570 0.120 0.000 2.892 27 I HA 0.606 4.774 4.170 -0.003 0.000 0.306 27 I C -1.447 174.699 176.117 0.049 0.000 1.078 27 I CA -1.014 60.339 61.300 0.090 0.000 1.032 27 I CB 2.362 40.365 38.000 0.005 0.000 1.229 27 I HN 0.524 nan 8.210 nan 0.000 0.435 28 L N 3.798 125.043 121.223 0.036 0.000 2.356 28 L HA 0.417 4.756 4.340 -0.003 0.000 0.264 28 L C -2.032 174.790 176.870 -0.081 0.000 1.029 28 L CA -1.265 53.562 54.840 -0.021 0.000 0.897 28 L CB 1.110 43.169 42.059 -0.000 0.000 1.256 28 L HN 0.439 nan 8.230 nan 0.000 0.444 29 P HA -0.152 nan 4.420 nan 0.000 0.219 29 P C -0.447 176.868 177.300 0.027 0.000 1.150 29 P CA 1.120 64.113 63.100 -0.179 0.000 0.814 29 P CB 0.108 31.428 31.700 -0.633 0.000 0.787 30 Y N 0.394 120.580 120.300 -0.190 0.000 2.364 30 Y HA 0.494 5.042 4.550 -0.003 0.000 0.340 30 Y C -0.776 174.928 175.900 -0.327 0.000 0.975 30 Y CA -0.893 56.953 58.100 -0.423 0.000 1.089 30 Y CB 1.237 39.244 38.460 -0.755 0.000 1.192 30 Y HN -0.181 nan 8.280 nan 0.000 0.454 31 Q N 5.355 124.415 119.800 -1.232 0.000 2.285 31 Q HA 0.177 4.516 4.340 -0.003 0.000 0.269 31 Q C 0.415 175.810 176.000 -1.009 0.000 1.030 31 Q CA -0.645 54.641 55.803 -0.861 0.000 0.788 31 Q CB 2.214 30.717 28.738 -0.391 0.000 1.266 31 Q HN 0.913 nan 8.270 nan 0.000 0.438 32 E N 2.223 121.991 120.200 -0.720 0.000 2.085 32 E HA -0.260 4.088 4.350 -0.003 0.000 0.194 32 E C 0.650 177.154 176.600 -0.160 0.000 0.994 32 E CA 1.390 57.569 56.400 -0.368 0.000 0.801 32 E CB 0.136 29.765 29.700 -0.118 0.000 0.743 32 E HN 0.603 nan 8.360 nan 0.000 0.453 33 E N 0.983 121.102 120.200 -0.135 0.000 2.051 33 E HA -0.162 4.186 4.350 -0.003 0.000 0.192 33 E C 2.245 178.830 176.600 -0.024 0.000 0.991 33 E CA 1.068 57.436 56.400 -0.053 0.000 0.799 33 E CB -0.171 29.502 29.700 -0.045 0.000 0.748 33 E HN 0.435 nan 8.360 nan 0.000 0.449 34 A N 0.955 123.745 122.820 -0.050 0.000 1.933 34 A HA -0.174 4.144 4.320 -0.003 0.000 0.218 34 A C 1.949 179.611 177.584 0.129 0.000 1.175 34 A CA 0.962 53.027 52.037 0.047 0.000 0.628 34 A CB -0.666 18.371 19.000 0.062 0.000 0.814 34 A HN 0.277 nan 8.150 nan 0.000 0.444 35 F N 0.590 120.428 119.950 -0.187 0.000 2.075 35 F HA -0.150 4.375 4.527 -0.002 0.000 0.297 35 F C 2.301 178.148 175.800 0.078 0.000 1.113 35 F CA 2.018 59.955 58.000 -0.104 0.000 1.218 35 F CB -0.275 38.541 39.000 -0.308 0.000 0.984 35 F HN 0.030 nan 8.300 nan 0.000 0.472 36 V N 0.535 120.545 119.914 0.159 0.000 2.332 36 V HA -0.318 3.801 4.120 -0.003 0.000 0.248 36 V C 2.211 178.313 176.094 0.014 0.000 1.055 36 V CA 2.309 64.668 62.300 0.098 0.000 1.038 36 V CB -0.774 31.108 31.823 0.098 0.000 0.651 36 V HN 0.365 nan 8.190 nan 0.000 0.450 37 E N 0.235 120.450 120.200 0.024 0.000 2.097 37 E HA -0.244 4.105 4.350 -0.003 0.000 0.196 37 E C 2.243 178.838 176.600 -0.008 0.000 1.000 37 E CA 1.566 57.973 56.400 0.013 0.000 0.804 37 E CB -0.301 29.418 29.700 0.032 0.000 0.740 37 E HN 0.636 nan 8.360 nan 0.000 0.454 38 A N 0.061 122.879 122.820 -0.004 0.000 1.943 38 A HA -0.103 4.215 4.320 -0.003 0.000 0.213 38 A C 1.834 179.363 177.584 -0.091 0.000 1.181 38 A CA 1.383 53.395 52.037 -0.040 0.000 0.653 38 A CB -0.249 18.741 19.000 -0.017 0.000 0.833 38 A HN 0.247 nan 8.150 nan 0.000 0.451 39 H N -1.965 116.916 119.070 -0.315 0.000 2.516 39 H HA 0.313 4.867 4.556 -0.003 0.000 0.284 39 H C 1.340 176.572 175.328 -0.159 0.000 0.999 39 H CA 1.340 57.176 56.048 -0.353 0.000 1.303 39 H CB 0.346 29.601 29.762 -0.847 0.000 1.452 39 H HN 0.541 nan 8.280 nan 0.000 0.530 40 G N -1.070 107.615 108.800 -0.191 0.000 2.157 40 G HA2 -0.051 3.907 3.960 -0.003 0.000 0.239 40 G HA3 -0.051 3.907 3.960 -0.003 0.000 0.239 40 G C 0.511 175.379 174.900 -0.053 0.000 0.982 40 G CA 0.229 45.241 45.100 -0.146 0.000 0.650 40 G HN 0.961 nan 8.290 nan 0.000 0.527 41 G N -0.946 107.909 108.800 0.091 0.000 2.576 41 G HA2 0.792 4.751 3.960 -0.003 0.000 0.290 41 G HA3 0.792 4.751 3.960 -0.003 0.000 0.290 41 G C -3.231 171.902 174.900 0.389 0.000 1.442 41 G CA -0.016 45.206 45.100 0.203 0.000 0.792 41 G HN 0.327 nan 8.290 nan 0.000 0.491 42 P HA 0.381 nan 4.420 nan 0.000 0.276 42 P C 0.035 177.385 177.300 0.082 0.000 1.261 42 P CA -0.580 62.659 63.100 0.233 0.000 0.800 42 P CB 1.185 32.937 31.700 0.086 0.000 1.066 43 L N 1.412 122.381 121.223 -0.423 0.000 2.499 43 L HA 0.050 4.389 4.340 -0.003 0.000 0.281 43 L C 0.478 177.048 176.870 -0.499 0.000 1.234 43 L CA 0.139 54.394 54.840 -0.975 0.000 0.839 43 L CB -0.825 40.255 42.059 -1.632 0.000 1.104 43 L HN 0.253 nan 8.230 nan 0.000 0.500 44 F N 1.897 121.757 119.950 -0.150 0.000 2.626 44 F HA 0.243 4.769 4.527 -0.002 0.000 0.354 44 F C 0.654 176.383 175.800 -0.118 0.000 1.168 44 F CA -0.854 57.107 58.000 -0.065 0.000 1.368 44 F CB -0.304 38.697 39.000 0.002 0.000 1.092 44 F HN 0.333 nan 8.300 nan 0.000 0.612 45 R N 1.543 122.137 120.500 0.157 0.000 2.585 45 R HA 0.191 4.530 4.340 -0.003 0.000 0.275 45 R C -0.718 175.713 176.300 0.218 0.000 1.018 45 R CA -0.397 55.760 56.100 0.095 0.000 1.072 45 R CB 0.392 30.734 30.300 0.070 0.000 0.953 45 R HN 0.626 nan 8.270 nan 0.000 0.419 46 V N 3.391 123.375 119.914 0.117 0.000 2.408 46 V HA 0.139 4.258 4.120 -0.003 0.000 0.267 46 V C 1.257 177.408 176.094 0.096 0.000 1.047 46 V CA 0.149 62.547 62.300 0.163 0.000 0.937 46 V CB 1.034 32.892 31.823 0.058 0.000 0.999 46 V HN 0.898 nan 8.190 nan 0.000 0.472 47 A N 4.214 127.087 122.820 0.088 0.000 2.044 47 A HA 0.216 4.535 4.320 -0.003 0.000 0.213 47 A C 0.773 178.381 177.584 0.041 0.000 1.169 47 A CA 0.549 52.612 52.037 0.044 0.000 0.724 47 A CB 0.238 19.249 19.000 0.018 0.000 0.840 47 A HN 0.742 nan 8.150 nan 0.000 0.463 48 Q N -0.973 118.861 119.800 0.057 0.000 2.594 48 Q HA 0.409 4.747 4.340 -0.003 0.000 0.278 48 Q C -1.508 174.540 176.000 0.080 0.000 0.961 48 Q CA -0.175 55.660 55.803 0.052 0.000 0.844 48 Q CB 1.539 30.299 28.738 0.037 0.000 1.475 48 Q HN 0.352 nan 8.270 nan 0.000 0.389 49 T N -0.374 114.227 114.554 0.079 0.000 2.942 49 T HA 0.830 5.179 4.350 -0.003 0.000 0.289 49 T C -0.226 174.532 174.700 0.098 0.000 1.044 49 T CA -0.645 61.526 62.100 0.118 0.000 1.023 49 T CB 1.120 70.064 68.868 0.127 0.000 1.123 49 T HN 0.475 nan 8.240 nan 0.000 0.512 50 I N 0.987 121.648 120.570 0.153 0.000 2.582 50 I HA 0.379 4.547 4.170 -0.003 0.000 0.292 50 I C -0.992 175.275 176.117 0.250 0.000 1.066 50 I CA -0.939 60.437 61.300 0.127 0.000 1.053 50 I CB 2.308 40.282 38.000 -0.044 0.000 1.241 50 I HN 0.886 nan 8.210 nan 0.000 0.421 51 H N 4.267 123.391 119.070 0.091 0.000 2.762 51 H HA 0.486 5.041 4.556 -0.003 0.000 0.310 51 H C -1.203 174.171 175.328 0.075 0.000 1.004 51 H CA -0.248 55.848 56.048 0.081 0.000 1.267 51 H CB 1.394 31.182 29.762 0.044 0.000 1.437 51 H HN 0.497 nan 8.280 nan 0.000 0.498 52 S N 5.819 121.525 115.700 0.010 0.000 2.449 52 S HA 0.400 4.869 4.470 -0.003 0.000 0.310 52 S C -0.622 173.961 174.600 -0.029 0.000 1.096 52 S CA -0.910 57.338 58.200 0.079 0.000 1.095 52 S CB 0.544 63.874 63.200 0.217 0.000 1.007 52 S HN 0.761 nan 8.310 nan 0.000 0.474 53 M N 4.283 123.909 119.600 0.043 0.000 2.364 53 M HA 0.557 5.035 4.480 -0.003 0.000 0.334 53 M C -1.235 175.114 176.300 0.080 0.000 1.107 53 M CA -0.171 55.147 55.300 0.030 0.000 0.988 53 M CB 1.569 34.209 32.600 0.067 0.000 1.673 53 M HN 0.657 nan 8.290 nan 0.000 0.441 54 S N 3.264 119.016 115.700 0.087 0.000 2.548 54 S HA 0.530 4.998 4.470 -0.003 0.000 0.286 54 S C -1.093 173.546 174.600 0.064 0.000 1.098 54 S CA -0.986 57.274 58.200 0.100 0.000 0.930 54 S CB 2.169 65.480 63.200 0.186 0.000 1.070 54 S HN 0.652 nan 8.310 nan 0.000 0.480 55 K N 1.059 121.485 120.400 0.044 0.000 2.168 55 K HA 0.255 4.573 4.320 -0.003 0.000 0.258 55 K C 0.394 177.009 176.600 0.025 0.000 1.010 55 K CA -0.536 55.767 56.287 0.028 0.000 0.929 55 K CB 0.553 33.062 32.500 0.016 0.000 0.998 55 K HN 0.443 nan 8.250 nan 0.000 0.479 56 R N 0.376 120.886 120.500 0.018 0.000 2.538 56 R HA -0.045 4.294 4.340 -0.003 0.000 0.282 56 R C 0.637 176.937 176.300 -0.001 0.000 1.009 56 R CA 1.443 57.550 56.100 0.013 0.000 1.063 56 R CB -0.172 30.133 30.300 0.009 0.000 0.945 56 R HN 0.902 nan 8.270 nan 0.000 0.414 57 G N 2.355 111.150 108.800 -0.008 0.000 2.176 57 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.253 57 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.253 57 G C 0.040 174.909 174.900 -0.052 0.000 0.979 57 G CA 0.038 45.121 45.100 -0.028 0.000 0.641 57 G HN 0.566 nan 8.290 nan 0.000 0.530 58 V N 0.968 120.852 119.914 -0.050 0.000 2.673 58 V HA 0.380 4.498 4.120 -0.003 0.000 0.303 58 V C 0.817 176.799 176.094 -0.186 0.000 1.046 58 V CA 0.228 62.471 62.300 -0.095 0.000 1.126 58 V CB 1.606 33.391 31.823 -0.065 0.000 0.934 58 V HN 0.352 nan 8.190 nan 0.000 0.487 59 V N 6.893 126.669 119.914 -0.230 0.000 2.444 59 V HA 0.514 4.633 4.120 -0.003 0.000 0.294 59 V C 0.027 175.882 176.094 -0.399 0.000 1.022 59 V CA -0.785 61.313 62.300 -0.336 0.000 0.850 59 V CB 1.669 33.350 31.823 -0.236 0.000 0.992 59 V HN 0.832 nan 8.190 nan 0.000 0.426 60 R N 3.049 123.157 120.500 -0.653 0.000 2.445 60 R HA 0.833 5.172 4.340 -0.003 0.000 0.308 60 R C 0.295 176.217 176.300 -0.630 0.000 0.961 60 R CA -0.177 55.593 56.100 -0.549 0.000 0.862 60 R CB 2.047 32.011 30.300 -0.560 0.000 1.144 60 R HN 1.076 nan 8.270 nan 0.000 0.447 61 G N 2.044 110.376 108.800 -0.779 0.000 2.353 61 G HA2 -0.072 3.887 3.960 -0.003 0.000 0.615 61 G HA3 -0.072 3.887 3.960 -0.003 0.000 0.615 61 G C -0.923 173.724 174.900 -0.421 0.000 1.280 61 G CA -1.138 43.396 45.100 -0.943 0.000 1.000 61 G HN 0.438 nan 8.290 nan 0.000 0.516 62 I N 1.361 121.800 120.570 -0.219 0.000 2.416 62 I HA 0.314 4.482 4.170 -0.003 0.000 0.288 62 I C 0.440 176.590 176.117 0.054 0.000 1.051 62 I CA -0.259 60.949 61.300 -0.152 0.000 1.375 62 I CB 0.666 38.647 38.000 -0.032 0.000 1.407 62 I HN 0.420 nan 8.210 nan 0.000 0.516 63 H N 5.957 125.117 119.070 0.151 0.000 2.457 63 H HA 0.528 5.083 4.556 -0.003 0.000 0.335 63 H C -1.089 174.401 175.328 0.271 0.000 1.115 63 H CA -0.721 55.428 56.048 0.168 0.000 1.219 63 H CB 1.500 31.346 29.762 0.141 0.000 1.471 63 H HN 0.576 nan 8.280 nan 0.000 0.491 64 Y N -0.866 119.528 120.300 0.156 0.000 2.625 64 Y HA 0.553 5.101 4.550 -0.003 0.000 0.338 64 Y C -1.215 174.687 175.900 0.003 0.000 1.123 64 Y CA -1.180 56.968 58.100 0.081 0.000 1.046 64 Y CB 1.221 39.726 38.460 0.075 0.000 1.299 64 Y HN 0.376 nan 8.280 nan 0.000 0.464 65 T N 2.186 116.765 114.554 0.043 0.000 2.824 65 T HA 0.423 4.772 4.350 -0.003 0.000 0.280 65 T C -0.469 174.229 174.700 -0.003 0.000 0.995 65 T CA -0.688 61.348 62.100 -0.107 0.000 1.009 65 T CB 1.553 70.376 68.868 -0.074 0.000 0.955 65 T HN 0.632 nan 8.240 nan 0.000 0.452 66 V N 3.855 123.710 119.914 -0.098 0.000 2.644 66 V HA 0.110 4.229 4.120 -0.003 0.000 0.305 66 V C 0.651 176.769 176.094 0.039 0.000 1.053 66 V CA 0.554 62.857 62.300 0.004 0.000 1.186 66 V CB 0.245 32.038 31.823 -0.049 0.000 0.895 66 V HN 1.003 nan 8.190 nan 0.000 0.490 67 T N 7.153 121.757 114.554 0.084 0.000 2.847 67 T HA 0.427 4.775 4.350 -0.003 0.000 0.291 67 T C -2.292 172.440 174.700 0.053 0.000 0.998 67 T CA -0.791 61.349 62.100 0.068 0.000 0.967 67 T CB 1.676 70.603 68.868 0.097 0.000 0.954 67 T HN 0.597 nan 8.240 nan 0.000 0.441 68 P HA 0.254 nan 4.420 nan 0.000 0.272 68 P C -2.003 175.301 177.300 0.008 0.000 1.230 68 P CA -1.310 61.802 63.100 0.020 0.000 0.788 68 P CB 0.638 32.347 31.700 0.015 0.000 0.949 69 P HA 0.029 nan 4.420 nan 0.000 0.224 69 P C 0.730 178.028 177.300 -0.002 0.000 1.157 69 P CA 0.998 64.094 63.100 -0.006 0.000 0.799 69 P CB -0.101 31.587 31.700 -0.019 0.000 0.809 70 G N -0.538 108.260 108.800 -0.003 0.000 2.787 70 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.685 70 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.685 70 G C -0.863 174.017 174.900 -0.033 0.000 1.437 70 G CA -0.407 44.696 45.100 0.006 0.000 0.872 70 G HN 0.299 nan 8.290 nan 0.000 0.566 71 T N 0.464 114.995 114.554 -0.039 0.000 2.971 71 T HA 0.791 5.139 4.350 -0.003 0.000 0.304 71 T C 0.335 174.965 174.700 -0.116 0.000 1.038 71 T CA 0.435 62.471 62.100 -0.107 0.000 1.007 71 T CB 1.754 70.561 68.868 -0.102 0.000 1.055 71 T HN 1.961 nan 8.240 nan 0.000 0.451 72 A N 3.269 125.942 122.820 -0.244 0.000 2.306 72 A HA 0.893 5.212 4.320 -0.003 0.000 0.330 72 A C -0.363 176.990 177.584 -0.384 0.000 1.146 72 A CA -0.696 51.203 52.037 -0.230 0.000 0.827 72 A CB 0.806 19.800 19.000 -0.009 0.000 1.178 72 A HN 0.777 nan 8.150 nan 0.000 0.490 73 K N -0.223 120.162 120.400 -0.026 0.000 2.512 73 K HA 0.511 4.829 4.320 -0.003 0.000 0.263 73 K C -2.115 174.759 176.600 0.457 0.000 0.966 73 K CA -0.510 55.895 56.287 0.195 0.000 0.851 73 K CB 2.447 35.014 32.500 0.111 0.000 1.395 73 K HN 0.638 nan 8.250 nan 0.000 0.440 74 Y N 0.935 121.465 120.300 0.383 0.000 2.354 74 Y HA 0.492 5.041 4.550 -0.002 0.000 0.330 74 Y C -1.631 174.362 175.900 0.154 0.000 1.011 74 Y CA -0.791 57.479 58.100 0.283 0.000 1.099 74 Y CB 1.641 40.210 38.460 0.183 0.000 1.179 74 Y HN 0.354 nan 8.280 nan 0.000 0.442 75 V N 8.358 128.179 119.914 -0.155 0.000 2.789 75 V HA 0.718 4.837 4.120 -0.003 0.000 0.311 75 V C -1.853 174.163 176.094 -0.130 0.000 1.073 75 V CA -0.574 61.571 62.300 -0.258 0.000 0.921 75 V CB 1.882 33.340 31.823 -0.608 0.000 1.009 75 V HN 0.767 nan 8.190 nan 0.000 0.426 76 Y N 3.684 123.834 120.300 -0.250 0.000 2.655 76 Y HA 0.737 5.286 4.550 -0.003 0.000 0.336 76 Y C -0.722 175.060 175.900 -0.196 0.000 1.154 76 Y CA -1.176 56.822 58.100 -0.171 0.000 1.055 76 Y CB 1.293 39.724 38.460 -0.049 0.000 1.295 76 Y HN 0.704 nan 8.280 nan 0.000 0.465 77 C N 2.974 122.061 119.300 -0.355 0.000 2.246 77 C HA 0.776 5.234 4.460 -0.003 0.000 0.329 77 C C 1.187 175.912 174.990 -0.442 0.000 1.221 77 C CA 0.340 59.103 59.018 -0.425 0.000 1.697 77 C CB -0.751 26.861 27.740 -0.213 0.000 2.312 77 C HN 0.971 nan 8.230 nan 0.000 0.509 78 A N 5.655 128.119 122.820 -0.593 0.000 2.238 78 A HA 0.343 4.661 4.320 -0.003 0.000 0.210 78 A C 0.911 178.430 177.584 -0.108 0.000 1.179 78 A CA 0.311 52.148 52.037 -0.333 0.000 0.827 78 A CB 0.062 18.853 19.000 -0.348 0.000 0.856 78 A HN 0.868 nan 8.150 nan 0.000 0.488 79 R N -2.380 118.042 120.500 -0.131 0.000 2.604 79 R HA 0.468 4.807 4.340 -0.003 0.000 0.261 79 R C 0.292 176.553 176.300 -0.065 0.000 1.080 79 R CA 0.218 56.281 56.100 -0.061 0.000 0.917 79 R CB 0.624 30.899 30.300 -0.042 0.000 1.252 79 R HN 1.039 nan 8.270 nan 0.000 0.456 80 G N 2.818 111.600 108.800 -0.030 0.000 2.525 80 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.248 80 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.248 80 G C -1.135 173.751 174.900 -0.025 0.000 1.238 80 G CA 0.280 45.367 45.100 -0.022 0.000 0.926 80 G HN 0.667 nan 8.290 nan 0.000 0.574 81 K N -0.386 120.002 120.400 -0.019 0.000 2.550 81 K HA 0.668 4.987 4.320 -0.003 0.000 0.252 81 K C -0.644 175.956 176.600 -0.001 0.000 0.943 81 K CA -0.067 56.213 56.287 -0.011 0.000 0.806 81 K CB 1.488 33.990 32.500 0.003 0.000 1.289 81 K HN 1.778 nan 8.250 nan 0.000 0.435 82 A N 3.185 125.999 122.820 -0.009 0.000 2.498 82 A HA 0.701 5.019 4.320 -0.003 0.000 0.298 82 A C -1.512 176.095 177.584 0.037 0.000 1.075 82 A CA -0.781 51.273 52.037 0.029 0.000 0.714 82 A CB 1.658 20.629 19.000 -0.049 0.000 1.299 82 A HN 0.674 nan 8.150 nan 0.000 0.407 83 M N 2.002 121.646 119.600 0.073 0.000 2.055 83 M HA 0.383 4.861 4.480 -0.003 0.000 0.347 83 M C -0.843 175.511 176.300 0.089 0.000 1.123 83 M CA -0.438 54.898 55.300 0.061 0.000 1.035 83 M CB 0.109 32.730 32.600 0.036 0.000 1.484 83 M HN 0.688 nan 8.290 nan 0.000 0.428 84 D N 4.170 124.619 120.400 0.082 0.000 2.255 84 D HA 0.566 5.205 4.640 -0.003 0.000 0.249 84 D C -1.127 175.240 176.300 0.112 0.000 1.078 84 D CA 0.134 54.203 54.000 0.116 0.000 0.896 84 D CB 0.767 41.630 40.800 0.105 0.000 1.194 84 D HN 0.637 nan 8.370 nan 0.000 0.429 85 I N 3.066 123.695 120.570 0.099 0.000 2.499 85 I HA 0.280 4.449 4.170 -0.003 0.000 0.288 85 I C -0.887 175.327 176.117 0.162 0.000 1.048 85 I CA -1.201 60.150 61.300 0.085 0.000 1.062 85 I CB 2.094 40.041 38.000 -0.088 0.000 1.238 85 I HN 0.108 nan 8.210 nan 0.000 0.426 86 V N 7.733 127.768 119.914 0.202 0.000 2.459 86 V HA 0.616 4.735 4.120 -0.003 0.000 0.295 86 V C -0.832 175.375 176.094 0.188 0.000 1.029 86 V CA -0.342 62.076 62.300 0.197 0.000 0.874 86 V CB 1.730 33.652 31.823 0.166 0.000 0.985 86 V HN 0.539 nan 8.190 nan 0.000 0.438 87 I N 5.671 126.322 120.570 0.136 0.000 2.436 87 I HA 0.446 4.615 4.170 -0.003 0.000 0.289 87 I C -0.443 175.706 176.117 0.052 0.000 1.010 87 I CA -0.303 61.061 61.300 0.107 0.000 1.098 87 I CB 1.781 39.802 38.000 0.035 0.000 1.266 87 I HN 0.475 nan 8.210 nan 0.000 0.434 88 D N 6.683 127.096 120.400 0.022 0.000 2.393 88 D HA 0.252 4.891 4.640 -0.003 0.000 0.232 88 D C 0.682 176.937 176.300 -0.075 0.000 1.192 88 D CA -0.082 53.926 54.000 0.013 0.000 0.882 88 D CB 0.762 41.578 40.800 0.027 0.000 1.038 88 D HN 0.582 nan 8.370 nan 0.000 0.499 89 I N 0.446 121.014 120.570 -0.004 0.000 3.914 89 I HA 0.310 4.479 4.170 -0.003 0.000 0.333 89 I C 0.079 176.359 176.117 0.272 0.000 1.449 89 I CA -0.624 60.692 61.300 0.027 0.000 1.135 89 I CB 0.173 38.077 38.000 -0.160 0.000 1.073 89 I HN -0.138 nan 8.210 nan 0.000 0.401 90 R N 1.781 122.474 120.500 0.321 0.000 2.220 90 R HA 0.441 4.779 4.340 -0.003 0.000 0.340 90 R C -0.398 176.040 176.300 0.230 0.000 1.076 90 R CA -0.576 55.692 56.100 0.280 0.000 0.920 90 R CB 1.502 32.001 30.300 0.332 0.000 1.062 90 R HN 0.125 nan 8.270 nan 0.000 0.469 91 V N 3.126 123.034 119.914 -0.010 0.000 2.540 91 V HA 0.100 4.218 4.120 -0.003 0.000 0.297 91 V C 1.501 177.474 176.094 -0.201 0.000 1.024 91 V CA 1.585 63.641 62.300 -0.406 0.000 1.105 91 V CB 0.820 32.447 31.823 -0.326 0.000 0.938 91 V HN 1.156 nan 8.190 nan 0.000 0.482 92 G N 3.648 112.266 108.800 -0.303 0.000 2.213 92 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.236 92 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.236 92 G C 0.532 175.262 174.900 -0.283 0.000 0.991 92 G CA 0.233 45.237 45.100 -0.160 0.000 0.629 92 G HN 1.035 nan 8.290 nan 0.000 0.517 93 S N 1.654 117.122 115.700 -0.386 0.000 2.568 93 S HA 0.452 4.921 4.470 -0.003 0.000 0.282 93 S C 0.099 174.436 174.600 -0.439 0.000 1.338 93 S CA -0.120 57.557 58.200 -0.871 0.000 1.045 93 S CB 1.196 64.164 63.200 -0.385 0.000 0.873 93 S HN 0.194 nan 8.310 nan 0.000 0.516 94 P HA -0.010 nan 4.420 nan 0.000 0.225 94 P C 0.655 177.900 177.300 -0.093 0.000 1.148 94 P CA 1.012 64.003 63.100 -0.183 0.000 0.779 94 P CB -0.329 31.292 31.700 -0.131 0.000 0.780 95 T N -5.218 109.284 114.554 -0.086 0.000 3.228 95 T HA 0.207 4.555 4.350 -0.003 0.000 0.278 95 T C 0.079 174.782 174.700 0.005 0.000 1.014 95 T CA -0.794 61.287 62.100 -0.032 0.000 0.904 95 T CB -1.122 67.731 68.868 -0.025 0.000 1.110 95 T HN -0.184 nan 8.240 nan 0.000 0.541 96 F N 2.913 122.799 119.950 -0.107 0.000 2.623 96 F HA 0.377 4.903 4.527 -0.003 0.000 0.383 96 F C 1.524 177.303 175.800 -0.035 0.000 1.077 96 F CA 1.370 59.330 58.000 -0.068 0.000 1.268 96 F CB -0.131 38.823 39.000 -0.077 0.000 1.053 96 F HN 0.486 nan 8.300 nan 0.000 0.571 97 G N 3.637 111.914 108.800 -0.872 0.000 2.205 97 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.261 97 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.261 97 G C 0.262 175.027 174.900 -0.225 0.000 0.980 97 G CA 0.289 45.012 45.100 -0.628 0.000 0.632 97 G HN 0.740 nan 8.290 nan 0.000 0.533 98 Q N -0.169 119.536 119.800 -0.159 0.000 2.260 98 Q HA 0.572 4.911 4.340 -0.003 0.000 0.238 98 Q C 0.411 176.423 176.000 0.019 0.000 0.948 98 Q CA -0.247 55.488 55.803 -0.113 0.000 0.895 98 Q CB 1.007 29.667 28.738 -0.131 0.000 1.218 98 Q HN 0.660 nan 8.270 nan 0.000 0.470 99 W N 0.131 121.391 121.300 -0.067 0.000 2.975 99 W HA 0.709 5.367 4.660 -0.003 0.000 0.342 99 W C -1.294 175.211 176.519 -0.023 0.000 1.168 99 W CA -0.730 56.589 57.345 -0.043 0.000 1.141 99 W CB 1.246 30.678 29.460 -0.047 0.000 1.445 99 W HN 0.509 nan 8.180 nan 0.000 0.560 100 D N 0.302 120.902 120.400 0.333 0.000 2.570 100 D HA 0.523 5.162 4.640 -0.003 0.000 0.244 100 D C -1.352 175.171 176.300 0.372 0.000 1.178 100 D CA -0.220 53.909 54.000 0.216 0.000 0.881 100 D CB 2.659 43.499 40.800 0.067 0.000 1.453 100 D HN 0.457 nan 8.370 nan 0.000 0.447 101 S N -0.213 115.661 115.700 0.291 0.000 2.549 101 S HA 0.790 5.258 4.470 -0.003 0.000 0.280 101 S C -1.354 173.330 174.600 0.140 0.000 1.109 101 S CA -0.669 57.679 58.200 0.247 0.000 0.905 101 S CB 1.642 65.032 63.200 0.317 0.000 1.081 101 S HN 0.203 nan 8.310 nan 0.000 0.477 102 V N 2.733 122.711 119.914 0.107 0.000 2.525 102 V HA 0.447 4.566 4.120 -0.003 0.000 0.299 102 V C -0.744 175.384 176.094 0.057 0.000 1.034 102 V CA -0.708 61.634 62.300 0.070 0.000 0.863 102 V CB 1.505 33.362 31.823 0.057 0.000 0.999 102 V HN 0.948 nan 8.190 nan 0.000 0.423 103 L N 6.403 127.654 121.223 0.047 0.000 2.361 103 L HA 0.469 4.808 4.340 -0.003 0.000 0.278 103 L C -0.135 176.750 176.870 0.025 0.000 1.113 103 L CA 0.798 55.659 54.840 0.035 0.000 0.849 103 L CB 0.460 42.538 42.059 0.032 0.000 1.155 103 L HN 0.649 nan 8.230 nan 0.000 0.452 104 M N 5.664 125.272 119.600 0.013 0.000 2.072 104 M HA 0.362 4.840 4.480 -0.003 0.000 0.331 104 M C -1.045 175.254 176.300 -0.002 0.000 1.004 104 M CA -0.645 54.657 55.300 0.004 0.000 0.952 104 M CB 1.244 33.826 32.600 -0.030 0.000 1.511 104 M HN 0.713 nan 8.290 nan 0.000 0.422 105 D N 1.163 121.570 120.400 0.013 0.000 2.732 105 D HA 0.278 4.916 4.640 -0.003 0.000 0.292 105 D C 0.093 176.407 176.300 0.023 0.000 1.135 105 D CA -0.514 53.492 54.000 0.010 0.000 1.071 105 D CB 0.872 41.679 40.800 0.011 0.000 1.457 105 D HN 0.244 nan 8.370 nan 0.000 0.547 106 Q N -0.996 118.816 119.800 0.020 0.000 2.402 106 Q HA 0.026 4.364 4.340 -0.003 0.000 0.206 106 Q C 1.439 177.453 176.000 0.024 0.000 0.919 106 Q CA 0.748 56.569 55.803 0.030 0.000 0.923 106 Q CB 0.090 28.843 28.738 0.026 0.000 1.048 106 Q HN 0.611 nan 8.270 nan 0.000 0.515 107 Q N 1.132 120.941 119.800 0.015 0.000 2.137 107 Q HA -0.039 4.300 4.340 -0.003 0.000 0.198 107 Q C -0.257 175.743 176.000 0.000 0.000 0.960 107 Q CA 1.117 56.924 55.803 0.006 0.000 0.847 107 Q CB 0.605 29.346 28.738 0.004 0.000 0.915 107 Q HN 0.097 nan 8.270 nan 0.000 0.448 108 D N 1.152 121.556 120.400 0.007 0.000 2.513 108 D HA 0.250 4.888 4.640 -0.003 0.000 0.295 108 D C -2.558 173.754 176.300 0.020 0.000 1.202 108 D CA -1.373 52.630 54.000 0.004 0.000 0.849 108 D CB 1.347 42.148 40.800 0.002 0.000 1.116 108 D HN 0.146 nan 8.370 nan 0.000 0.502 109 P HA 0.095 nan 4.420 nan 0.000 0.266 109 P C -0.251 177.088 177.300 0.065 0.000 1.195 109 P CA 0.197 63.335 63.100 0.064 0.000 0.768 109 P CB 0.911 32.657 31.700 0.076 0.000 0.838 110 R N 1.487 122.038 120.500 0.086 0.000 2.673 110 R HA 0.801 5.140 4.340 -0.003 0.000 0.281 110 R C -0.957 175.411 176.300 0.112 0.000 0.991 110 R CA -0.907 55.247 56.100 0.089 0.000 0.896 110 R CB 2.433 32.769 30.300 0.060 0.000 1.201 110 R HN 0.453 nan 8.270 nan 0.000 0.457 111 A N 1.798 124.693 122.820 0.126 0.000 2.354 111 A HA 0.790 5.109 4.320 -0.003 0.000 0.321 111 A C -0.952 176.636 177.584 0.006 0.000 1.125 111 A CA -0.665 51.401 52.037 0.047 0.000 0.799 111 A CB 1.645 20.660 19.000 0.025 0.000 1.293 111 A HN 0.361 nan 8.150 nan 0.000 0.452 112 V N 1.084 120.903 119.914 -0.158 0.000 2.656 112 V HA 0.309 4.427 4.120 -0.003 0.000 0.307 112 V C -1.169 174.868 176.094 -0.095 0.000 1.051 112 V CA -0.447 61.823 62.300 -0.050 0.000 0.893 112 V CB 1.634 33.449 31.823 -0.012 0.000 0.999 112 V HN 0.837 nan 8.190 nan 0.000 0.426 113 Y N 5.420 125.783 120.300 0.105 0.000 2.327 113 Y HA 0.667 5.215 4.550 -0.003 0.000 0.336 113 Y C -0.560 175.478 175.900 0.229 0.000 1.035 113 Y CA -0.499 57.791 58.100 0.317 0.000 1.165 113 Y CB 1.050 39.916 38.460 0.677 0.000 1.181 113 Y HN 0.533 nan 8.280 nan 0.000 0.494 114 L N 9.897 130.842 121.223 -0.464 0.000 2.295 114 L HA 0.444 4.782 4.340 -0.003 0.000 0.281 114 L C -2.288 174.218 176.870 -0.607 0.000 1.018 114 L CA -2.217 52.399 54.840 -0.372 0.000 0.841 114 L CB 1.077 43.043 42.059 -0.156 0.000 1.218 114 L HN 0.566 nan 8.230 nan 0.000 0.424 115 P HA -0.034 nan 4.420 nan 0.000 0.270 115 P C -0.187 177.098 177.300 -0.026 0.000 1.227 115 P CA -0.334 62.677 63.100 -0.148 0.000 0.788 115 P CB 0.440 32.208 31.700 0.113 0.000 0.926 116 V N 1.386 121.340 119.914 0.066 0.000 2.720 116 V HA 0.172 4.290 4.120 -0.003 0.000 0.307 116 V C 1.746 177.890 176.094 0.083 0.000 1.071 116 V CA 2.076 64.414 62.300 0.064 0.000 1.199 116 V CB -0.723 31.148 31.823 0.081 0.000 0.900 116 V HN 1.052 nan 8.190 nan 0.000 0.494 117 G N 2.933 111.788 108.800 0.091 0.000 2.176 117 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.253 117 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.253 117 G C 0.129 175.093 174.900 0.107 0.000 0.979 117 G CA 0.210 45.379 45.100 0.115 0.000 0.641 117 G HN 1.590 nan 8.290 nan 0.000 0.530 118 V N -0.727 119.249 119.914 0.103 0.000 3.170 118 V HA 0.935 5.053 4.120 -0.003 0.000 0.309 118 V C 0.919 177.084 176.094 0.120 0.000 1.071 118 V CA 0.002 62.359 62.300 0.095 0.000 1.063 118 V CB 1.578 33.457 31.823 0.094 0.000 1.123 118 V HN 1.301 nan 8.190 nan 0.000 0.464 119 G N 0.303 109.164 108.800 0.101 0.000 2.410 119 G HA2 0.517 4.475 3.960 -0.003 0.000 0.330 119 G HA3 0.517 4.475 3.960 -0.003 0.000 0.330 119 G C -0.992 174.035 174.900 0.212 0.000 1.142 119 G CA -0.522 44.671 45.100 0.156 0.000 0.902 119 G HN 1.140 nan 8.290 nan 0.000 0.491 120 H N 0.187 119.328 119.070 0.118 0.000 2.600 120 H HA 0.665 5.220 4.556 -0.002 0.000 0.357 120 H C -0.823 174.531 175.328 0.044 0.000 1.106 120 H CA -0.538 55.580 56.048 0.118 0.000 1.193 120 H CB 1.992 31.879 29.762 0.209 0.000 1.594 120 H HN 0.741 nan 8.280 nan 0.000 0.526 121 A N 3.916 126.480 122.820 -0.426 0.000 2.566 121 A HA 0.656 4.975 4.320 -0.003 0.000 0.292 121 A C -1.841 175.519 177.584 -0.373 0.000 1.112 121 A CA -0.590 51.171 52.037 -0.459 0.000 0.707 121 A CB 1.705 20.506 19.000 -0.332 0.000 1.302 121 A HN 0.628 nan 8.150 nan 0.000 0.409 122 F N -1.259 118.471 119.950 -0.368 0.000 2.693 122 F HA 0.757 5.283 4.527 -0.002 0.000 0.309 122 F C -1.415 174.290 175.800 -0.158 0.000 1.129 122 F CA -1.192 56.673 58.000 -0.225 0.000 0.948 122 F CB 1.288 40.193 39.000 -0.159 0.000 1.315 122 F HN 0.692 nan 8.300 nan 0.000 0.447 123 V N 2.218 122.147 119.914 0.025 0.000 2.555 123 V HA 0.866 4.985 4.120 -0.003 0.000 0.302 123 V C -0.462 175.731 176.094 0.164 0.000 1.038 123 V CA -0.445 61.834 62.300 -0.036 0.000 0.887 123 V CB 1.295 33.076 31.823 -0.070 0.000 0.991 123 V HN 1.392 nan 8.190 nan 0.000 0.434 124 A N 6.394 129.294 122.820 0.134 0.000 2.354 124 A HA 0.536 4.855 4.320 -0.003 0.000 0.281 124 A C 0.594 178.217 177.584 0.064 0.000 1.174 124 A CA -0.274 51.856 52.037 0.154 0.000 0.828 124 A CB 0.283 19.373 19.000 0.150 0.000 1.099 124 A HN 1.000 nan 8.150 nan 0.000 0.516 125 L N 1.188 122.442 121.223 0.051 0.000 2.529 125 L HA 0.174 4.512 4.340 -0.003 0.000 0.223 125 L C 0.563 177.444 176.870 0.019 0.000 1.113 125 L CA 0.711 55.566 54.840 0.026 0.000 0.861 125 L CB -0.129 41.943 42.059 0.023 0.000 1.012 125 L HN 0.710 nan 8.230 nan 0.000 0.461 126 E N -0.816 119.397 120.200 0.023 0.000 2.367 126 E HA 0.235 4.583 4.350 -0.003 0.000 0.273 126 E C -1.236 175.376 176.600 0.020 0.000 0.903 126 E CA -0.955 55.455 56.400 0.016 0.000 0.764 126 E CB 1.957 31.663 29.700 0.011 0.000 1.252 126 E HN -0.105 nan 8.360 nan 0.000 0.446 127 D N 1.468 121.879 120.400 0.017 0.000 2.378 127 D HA -0.005 4.633 4.640 -0.003 0.000 0.238 127 D C -0.232 176.079 176.300 0.018 0.000 1.180 127 D CA 0.855 54.866 54.000 0.019 0.000 0.895 127 D CB 0.299 41.108 40.800 0.016 0.000 1.192 127 D HN 0.418 nan 8.370 nan 0.000 0.438 128 D N -0.108 120.305 120.400 0.022 0.000 2.800 128 D HA -0.152 4.486 4.640 -0.003 0.000 0.232 128 D C -0.562 175.739 176.300 0.001 0.000 1.137 128 D CA 0.766 54.778 54.000 0.019 0.000 0.718 128 D CB -1.828 38.984 40.800 0.020 0.000 1.084 128 D HN 0.204 nan 8.370 nan 0.000 0.432 129 T N 0.487 115.042 114.554 0.002 0.000 2.749 129 T HA 0.404 4.752 4.350 -0.003 0.000 0.295 129 T C 0.591 175.244 174.700 -0.079 0.000 0.936 129 T CA -0.397 61.685 62.100 -0.030 0.000 1.060 129 T CB 1.813 70.686 68.868 0.008 0.000 0.904 129 T HN -0.110 nan 8.240 nan 0.000 0.500 130 V N 6.029 125.842 119.914 -0.169 0.000 2.370 130 V HA 0.421 4.539 4.120 -0.003 0.000 0.283 130 V C -0.036 175.826 176.094 -0.386 0.000 1.023 130 V CA -0.767 61.352 62.300 -0.301 0.000 0.857 130 V CB 1.396 32.990 31.823 -0.382 0.000 0.985 130 V HN 0.773 nan 8.190 nan 0.000 0.443 131 M N 3.819 123.186 119.600 -0.387 0.000 2.205 131 M HA 0.433 4.911 4.480 -0.003 0.000 0.344 131 M C -0.123 175.979 176.300 -0.330 0.000 1.085 131 M CA 0.068 55.077 55.300 -0.486 0.000 1.001 131 M CB 1.411 33.637 32.600 -0.624 0.000 1.626 131 M HN 0.613 nan 8.290 nan 0.000 0.442 132 S N 4.089 119.520 115.700 -0.449 0.000 2.478 132 S HA 0.749 5.217 4.470 -0.003 0.000 0.312 132 S C -1.593 172.970 174.600 -0.061 0.000 1.094 132 S CA -0.373 57.729 58.200 -0.164 0.000 1.081 132 S CB 0.633 63.672 63.200 -0.268 0.000 1.007 132 S HN 0.517 nan 8.310 nan 0.000 0.475 133 Y N 2.968 123.310 120.300 0.071 0.000 2.499 133 Y HA 0.573 5.122 4.550 -0.003 0.000 0.347 133 Y C 0.243 176.240 175.900 0.162 0.000 0.987 133 Y CA -1.158 57.016 58.100 0.124 0.000 1.044 133 Y CB 1.940 40.453 38.460 0.089 0.000 1.245 133 Y HN 0.412 nan 8.280 nan 0.000 0.461 134 M N 4.199 124.036 119.600 0.394 0.000 2.364 134 M HA 0.553 5.032 4.480 -0.003 0.000 0.334 134 M C -1.300 175.247 176.300 0.411 0.000 1.107 134 M CA -0.443 55.065 55.300 0.346 0.000 0.988 134 M CB 1.634 34.381 32.600 0.245 0.000 1.673 134 M HN 0.420 nan 8.290 nan 0.000 0.441 135 L N 0.972 122.338 121.223 0.240 0.000 2.354 135 L HA 0.475 4.813 4.340 -0.003 0.000 0.269 135 L C 1.041 177.758 176.870 -0.254 0.000 1.005 135 L CA -0.531 54.281 54.840 -0.047 0.000 0.819 135 L CB 2.203 44.249 42.059 -0.021 0.000 1.311 135 L HN 0.850 nan 8.230 nan 0.000 0.423 136 S N 1.124 116.363 115.700 -0.767 0.000 2.522 136 S HA 0.024 4.493 4.470 -0.003 0.000 0.227 136 S C 0.541 175.023 174.600 -0.197 0.000 0.986 136 S CA -0.077 57.757 58.200 -0.610 0.000 0.929 136 S CB -0.046 62.678 63.200 -0.795 0.000 0.769 136 S HN 0.782 nan 8.310 nan 0.000 0.529 137 R N -0.075 120.334 120.500 -0.152 0.000 2.643 137 R HA 0.547 4.886 4.340 -0.003 0.000 0.269 137 R C -1.507 174.773 176.300 -0.034 0.000 1.037 137 R CA -0.570 55.490 56.100 -0.068 0.000 0.894 137 R CB 0.827 31.087 30.300 -0.066 0.000 1.238 137 R HN -0.020 nan 8.270 nan 0.000 0.459 138 S N 1.929 117.627 115.700 -0.004 0.000 2.560 138 S HA -0.020 4.448 4.470 -0.003 0.000 0.284 138 S C -0.569 174.065 174.600 0.057 0.000 1.327 138 S CA -0.382 57.837 58.200 0.031 0.000 1.055 138 S CB 0.099 63.317 63.200 0.029 0.000 0.868 138 S HN 0.480 nan 8.310 nan 0.000 0.506 139 Y N 3.129 123.390 120.300 -0.065 0.000 2.569 139 Y HA 0.271 4.820 4.550 -0.002 0.000 0.332 139 Y C -0.467 175.392 175.900 -0.068 0.000 1.120 139 Y CA -0.061 57.992 58.100 -0.078 0.000 1.416 139 Y CB 0.267 38.672 38.460 -0.092 0.000 1.210 139 Y HN 0.299 nan 8.280 nan 0.000 0.528 140 V N 7.397 127.252 119.914 -0.099 0.000 2.407 140 V HA 0.041 4.160 4.120 -0.003 0.000 0.291 140 V C 0.703 176.676 176.094 -0.203 0.000 1.018 140 V CA -0.418 61.840 62.300 -0.070 0.000 0.842 140 V CB 1.397 33.173 31.823 -0.078 0.000 0.996 140 V HN 1.014 nan 8.190 nan 0.000 0.426 141 T N 3.121 117.642 114.554 -0.055 0.000 2.699 141 T HA -0.239 4.110 4.350 -0.003 0.000 0.268 141 T C 1.744 176.356 174.700 -0.146 0.000 1.036 141 T CA 1.981 64.035 62.100 -0.076 0.000 1.147 141 T CB -0.067 68.823 68.868 0.037 0.000 0.862 141 T HN 0.680 nan 8.240 nan 0.000 0.446 142 Q N 0.782 120.518 119.800 -0.107 0.000 2.364 142 Q HA -0.012 4.327 4.340 -0.003 0.000 0.207 142 Q C 1.468 177.385 176.000 -0.137 0.000 0.970 142 Q CA 0.873 56.615 55.803 -0.101 0.000 0.888 142 Q CB 0.006 28.705 28.738 -0.065 0.000 0.951 142 Q HN 0.444 nan 8.270 nan 0.000 0.469 143 D N -0.190 120.099 120.400 -0.185 0.000 2.349 143 D HA 0.014 4.653 4.640 -0.003 0.000 0.214 143 D C -0.306 175.811 176.300 -0.305 0.000 1.063 143 D CA 0.227 54.105 54.000 -0.205 0.000 0.847 143 D CB 0.412 41.108 40.800 -0.173 0.000 0.933 143 D HN 0.098 nan 8.370 nan 0.000 0.513 144 E N 1.090 121.059 120.200 -0.386 0.000 2.109 144 E HA 0.356 4.704 4.350 -0.003 0.000 0.278 144 E C 0.094 176.452 176.600 -0.403 0.000 0.954 144 E CA -0.257 55.852 56.400 -0.486 0.000 0.779 144 E CB 1.910 31.152 29.700 -0.763 0.000 1.093 144 E HN 0.153 nan 8.360 nan 0.000 0.401 145 L N 0.908 121.816 121.223 -0.525 0.000 2.304 145 L HA 0.844 5.182 4.340 -0.003 0.000 0.268 145 L C -0.014 176.659 176.870 -0.329 0.000 1.010 145 L CA -1.136 53.391 54.840 -0.521 0.000 0.813 145 L CB 1.740 43.277 42.059 -0.870 0.000 1.315 145 L HN 0.438 nan 8.230 nan 0.000 0.445 146 A N 1.312 124.096 122.820 -0.059 0.000 2.498 146 A HA 0.884 5.202 4.320 -0.003 0.000 0.298 146 A C -1.275 176.448 177.584 0.233 0.000 1.075 146 A CA -0.475 51.669 52.037 0.178 0.000 0.714 146 A CB 1.635 20.737 19.000 0.170 0.000 1.299 146 A HN 0.569 nan 8.150 nan 0.000 0.407 147 L N 0.517 121.875 121.223 0.225 0.000 2.341 147 L HA 0.587 4.926 4.340 -0.003 0.000 0.267 147 L C 0.622 177.519 176.870 0.043 0.000 1.009 147 L CA -0.916 54.003 54.840 0.131 0.000 0.819 147 L CB 2.135 44.255 42.059 0.102 0.000 1.323 147 L HN 0.687 nan 8.230 nan 0.000 0.425 148 S N 0.638 116.346 115.700 0.014 0.000 2.481 148 S HA 0.220 4.689 4.470 -0.003 0.000 0.282 148 S C 0.985 175.545 174.600 -0.067 0.000 1.243 148 S CA 0.085 58.270 58.200 -0.024 0.000 1.078 148 S CB 0.926 64.114 63.200 -0.020 0.000 0.916 148 S HN 0.699 nan 8.310 nan 0.000 0.495 149 A N 5.441 128.200 122.820 -0.103 0.000 2.067 149 A HA 0.180 4.498 4.320 -0.003 0.000 0.217 149 A C 1.680 179.173 177.584 -0.152 0.000 1.156 149 A CA 0.642 52.585 52.037 -0.157 0.000 0.683 149 A CB -0.253 18.627 19.000 -0.201 0.000 0.808 149 A HN 0.849 nan 8.150 nan 0.000 0.455 150 L N -0.159 120.998 121.223 -0.110 0.000 2.592 150 L HA 0.056 4.394 4.340 -0.003 0.000 0.227 150 L C 0.256 177.081 176.870 -0.076 0.000 1.127 150 L CA -0.256 54.526 54.840 -0.096 0.000 0.884 150 L CB -0.375 41.637 42.059 -0.077 0.000 1.065 150 L HN 0.222 nan 8.230 nan 0.000 0.457 151 D N 2.189 122.548 120.400 -0.069 0.000 2.660 151 D HA -0.068 4.570 4.640 -0.003 0.000 0.253 151 D C -1.438 174.836 176.300 -0.044 0.000 1.256 151 D CA -0.959 53.013 54.000 -0.047 0.000 0.914 151 D CB 1.168 41.941 40.800 -0.045 0.000 1.137 151 D HN 0.005 nan 8.370 nan 0.000 0.542 152 P HA -0.132 nan 4.420 nan 0.000 0.221 152 P C 1.053 178.352 177.300 -0.001 0.000 1.145 152 P CA 1.437 64.526 63.100 -0.018 0.000 0.795 152 P CB 0.122 31.815 31.700 -0.012 0.000 0.775 153 A N -0.387 122.434 122.820 0.001 0.000 1.892 153 A HA -0.212 4.107 4.320 -0.003 0.000 0.218 153 A C 2.182 179.790 177.584 0.041 0.000 1.188 153 A CA 1.662 53.709 52.037 0.017 0.000 0.631 153 A CB -1.603 17.403 19.000 0.010 0.000 0.822 153 A HN 0.165 nan 8.150 nan 0.000 0.447 154 L N -1.504 119.733 121.223 0.023 0.000 2.109 154 L HA 0.082 4.420 4.340 -0.003 0.000 0.207 154 L C 1.811 178.751 176.870 0.117 0.000 1.086 154 L CA 0.675 55.551 54.840 0.060 0.000 0.760 154 L CB -0.641 41.372 42.059 -0.076 0.000 0.910 154 L HN 0.623 nan 8.230 nan 0.000 0.437 155 G N 1.158 109.966 108.800 0.014 0.000 2.295 155 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.287 155 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.287 155 G C 0.201 175.034 174.900 -0.111 0.000 1.055 155 G CA -0.111 45.004 45.100 0.024 0.000 0.922 155 G HN 0.203 nan 8.290 nan 0.000 0.503 156 L N 0.288 121.274 121.223 -0.394 0.000 2.483 156 L HA 0.228 4.567 4.340 -0.003 0.000 0.275 156 L C -0.930 175.683 176.870 -0.429 0.000 1.220 156 L CA -1.272 53.114 54.840 -0.756 0.000 0.833 156 L CB 0.344 42.007 42.059 -0.661 0.000 1.102 156 L HN 0.073 nan 8.230 nan 0.000 0.490 157 P HA 0.096 nan 4.420 nan 0.000 0.225 157 P C 0.025 177.237 177.300 -0.146 0.000 1.813 157 P CA -0.102 62.896 63.100 -0.170 0.000 1.013 157 P CB -0.100 31.560 31.700 -0.067 0.000 1.961 158 I N -2.802 117.678 120.570 -0.151 0.000 4.081 158 I HA 0.422 4.591 4.170 -0.003 0.000 0.333 158 I C -0.121 175.940 176.117 -0.094 0.000 1.413 158 I CA -0.588 60.631 61.300 -0.135 0.000 1.110 158 I CB -0.217 37.674 38.000 -0.181 0.000 1.082 158 I HN -0.143 nan 8.210 nan 0.000 0.402 159 D N 2.355 122.712 120.400 -0.071 0.000 2.329 159 D HA 0.389 5.027 4.640 -0.003 0.000 0.232 159 D C 0.644 176.924 176.300 -0.033 0.000 1.088 159 D CA -0.348 53.622 54.000 -0.049 0.000 0.835 159 D CB 1.252 42.027 40.800 -0.041 0.000 1.078 159 D HN 0.452 nan 8.370 nan 0.000 0.495 160 I N 0.607 121.160 120.570 -0.028 0.000 4.102 160 I HA 0.491 4.660 4.170 -0.003 0.000 0.325 160 I C 0.894 177.003 176.117 -0.013 0.000 1.471 160 I CA -0.420 60.869 61.300 -0.017 0.000 1.133 160 I CB 0.589 38.580 38.000 -0.015 0.000 1.184 160 I HN 0.481 nan 8.210 nan 0.000 0.451 161 G N 1.784 110.575 108.800 -0.016 0.000 2.163 161 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.213 161 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.213 161 G C 0.019 174.912 174.900 -0.013 0.000 0.991 161 G CA -0.040 45.053 45.100 -0.012 0.000 0.653 161 G HN 0.854 nan 8.290 nan 0.000 0.518 162 V N -2.813 117.091 119.914 -0.017 0.000 3.126 162 V HA 0.919 5.038 4.120 -0.003 0.000 0.314 162 V C 0.113 176.194 176.094 -0.023 0.000 1.138 162 V CA -1.283 61.007 62.300 -0.017 0.000 1.034 162 V CB 1.977 33.791 31.823 -0.015 0.000 1.075 162 V HN 0.267 nan 8.190 nan 0.000 0.442 163 E N 2.387 122.574 120.200 -0.022 0.000 2.324 163 E HA 0.416 4.765 4.350 -0.003 0.000 0.271 163 E C -2.475 174.105 176.600 -0.033 0.000 1.028 163 E CA -1.518 54.866 56.400 -0.026 0.000 0.890 163 E CB 0.542 30.229 29.700 -0.022 0.000 1.004 163 E HN 0.684 nan 8.360 nan 0.000 0.431 164 P HA 0.016 nan 4.420 nan 0.000 0.265 164 P C -0.684 176.585 177.300 -0.052 0.000 1.187 164 P CA 0.458 63.525 63.100 -0.056 0.000 0.766 164 P CB 0.380 32.038 31.700 -0.070 0.000 0.820 165 I N 2.916 123.452 120.570 -0.056 0.000 2.307 165 I HA 0.271 4.439 4.170 -0.003 0.000 0.289 165 I C -0.316 175.762 176.117 -0.064 0.000 1.021 165 I CA -0.459 60.812 61.300 -0.048 0.000 1.224 165 I CB 0.970 38.949 38.000 -0.036 0.000 1.376 165 I HN -0.021 nan 8.210 nan 0.000 0.470 166 V N 4.785 124.667 119.914 -0.054 0.000 2.789 166 V HA 0.362 4.480 4.120 -0.003 0.000 0.311 166 V C 0.198 176.272 176.094 -0.033 0.000 1.073 166 V CA -0.738 61.527 62.300 -0.059 0.000 0.921 166 V CB 2.255 34.040 31.823 -0.063 0.000 1.009 166 V HN 0.846 nan 8.190 nan 0.000 0.426 167 S N 1.715 117.402 115.700 -0.021 0.000 2.608 167 S HA 0.138 4.606 4.470 -0.003 0.000 0.261 167 S C 0.717 175.316 174.600 -0.001 0.000 1.314 167 S CA -0.219 57.979 58.200 -0.004 0.000 0.992 167 S CB 0.678 63.887 63.200 0.015 0.000 0.935 167 S HN 0.704 nan 8.310 nan 0.000 0.564 168 D N 0.900 121.301 120.400 0.000 0.000 2.104 168 D HA -0.153 4.486 4.640 -0.003 0.000 0.194 168 D C 2.030 178.334 176.300 0.007 0.000 0.994 168 D CA 1.626 55.627 54.000 0.000 0.000 0.830 168 D CB -0.386 40.413 40.800 -0.001 0.000 0.959 168 D HN 0.734 nan 8.370 nan 0.000 0.452 169 R N 0.660 121.168 120.500 0.014 0.000 2.081 169 R HA -0.142 4.196 4.340 -0.003 0.000 0.235 169 R C 1.335 177.660 176.300 0.041 0.000 1.131 169 R CA 1.613 57.725 56.100 0.021 0.000 0.960 169 R CB 0.065 30.376 30.300 0.017 0.000 0.856 169 R HN -0.002 nan 8.270 nan 0.000 0.436 170 D N -0.186 120.247 120.400 0.055 0.000 2.149 170 D HA -0.117 4.521 4.640 -0.003 0.000 0.201 170 D C 1.855 178.159 176.300 0.007 0.000 0.972 170 D CA 0.832 54.862 54.000 0.049 0.000 0.835 170 D CB -0.223 40.595 40.800 0.031 0.000 0.966 170 D HN 0.246 nan 8.370 nan 0.000 0.476 171 R N 0.848 121.346 120.500 -0.003 0.000 2.096 171 R HA -0.108 4.230 4.340 -0.003 0.000 0.235 171 R C 1.822 178.119 176.300 -0.005 0.000 1.127 171 R CA 1.374 57.467 56.100 -0.013 0.000 0.968 171 R CB 0.037 30.329 30.300 -0.014 0.000 0.861 171 R HN 0.231 nan 8.270 nan 0.000 0.440 172 V N -1.899 118.017 119.914 0.003 0.000 3.649 172 V HA 0.398 4.516 4.120 -0.003 0.000 0.275 172 V C 0.708 176.810 176.094 0.013 0.000 1.281 172 V CA 0.148 62.451 62.300 0.005 0.000 1.143 172 V CB -0.319 31.506 31.823 0.004 0.000 0.892 172 V HN 0.244 nan 8.190 nan 0.000 0.441 173 A N 2.088 124.919 122.820 0.020 0.000 2.531 173 A HA 0.483 4.801 4.320 -0.003 0.000 0.236 173 A C 0.532 178.135 177.584 0.032 0.000 1.062 173 A CA 0.052 52.110 52.037 0.035 0.000 0.760 173 A CB -0.201 18.830 19.000 0.051 0.000 0.995 173 A HN 0.888 nan 8.150 nan 0.000 0.501 174 I N 0.313 120.910 120.570 0.044 0.000 3.004 174 I HA 0.442 4.610 4.170 -0.003 0.000 0.287 174 I C 0.804 176.947 176.117 0.043 0.000 1.144 174 I CA -0.197 61.129 61.300 0.042 0.000 1.353 174 I CB 0.461 38.491 38.000 0.050 0.000 1.417 174 I HN 0.719 nan 8.210 nan 0.000 0.602 175 T N 1.817 116.390 114.554 0.031 0.000 2.828 175 T HA 0.187 4.536 4.350 -0.003 0.000 0.290 175 T C 1.068 175.787 174.700 0.032 0.000 1.019 175 T CA -0.531 61.582 62.100 0.022 0.000 1.031 175 T CB 1.541 70.417 68.868 0.013 0.000 1.001 175 T HN 0.811 nan 8.240 nan 0.000 0.531 176 L N 1.286 122.516 121.223 0.011 0.000 2.021 176 L HA -0.140 4.198 4.340 -0.003 0.000 0.215 176 L C 2.821 179.718 176.870 0.046 0.000 1.074 176 L CA 2.258 57.101 54.840 0.005 0.000 0.760 176 L CB -1.071 40.958 42.059 -0.049 0.000 0.889 176 L HN 0.961 nan 8.230 nan 0.000 0.433 177 A N -0.784 122.062 122.820 0.044 0.000 1.930 177 A HA -0.254 4.064 4.320 -0.003 0.000 0.217 177 A C 2.085 179.705 177.584 0.060 0.000 1.175 177 A CA 1.698 53.774 52.037 0.066 0.000 0.627 177 A CB -0.561 18.469 19.000 0.050 0.000 0.815 177 A HN 0.588 nan 8.150 nan 0.000 0.443 178 E N 0.421 120.650 120.200 0.048 0.000 2.106 178 E HA -0.022 4.326 4.350 -0.003 0.000 0.192 178 E C 1.967 178.602 176.600 0.057 0.000 0.984 178 E CA 1.507 57.935 56.400 0.046 0.000 0.806 178 E CB -0.469 29.255 29.700 0.039 0.000 0.750 178 E HN 0.442 nan 8.360 nan 0.000 0.458 179 A N 0.548 123.410 122.820 0.070 0.000 1.902 179 A HA -0.244 4.075 4.320 -0.003 0.000 0.217 179 A C 2.250 179.882 177.584 0.081 0.000 1.181 179 A CA 1.784 53.874 52.037 0.090 0.000 0.623 179 A CB -0.745 18.326 19.000 0.118 0.000 0.818 179 A HN 0.441 nan 8.150 nan 0.000 0.443 180 Q N -0.527 119.323 119.800 0.084 0.000 2.061 180 Q HA -0.236 4.103 4.340 -0.003 0.000 0.204 180 Q C 2.362 178.392 176.000 0.050 0.000 0.984 180 Q CA 1.890 57.741 55.803 0.081 0.000 0.846 180 Q CB -0.189 28.626 28.738 0.128 0.000 0.902 180 Q HN 0.663 nan 8.270 nan 0.000 0.421 181 R N -0.085 120.445 120.500 0.049 0.000 2.096 181 R HA -0.150 4.188 4.340 -0.003 0.000 0.235 181 R C 1.899 178.218 176.300 0.031 0.000 1.127 181 R CA 1.746 57.866 56.100 0.034 0.000 0.968 181 R CB 0.012 30.332 30.300 0.033 0.000 0.861 181 R HN 0.433 nan 8.270 nan 0.000 0.440 182 Q N -1.033 118.791 119.800 0.039 0.000 2.472 182 Q HA 0.049 4.388 4.340 -0.003 0.000 0.208 182 Q C 0.659 176.682 176.000 0.039 0.000 0.958 182 Q CA 0.593 56.419 55.803 0.038 0.000 0.932 182 Q CB 0.630 29.395 28.738 0.044 0.000 1.007 182 Q HN 0.665 nan 8.270 nan 0.000 0.508 183 G N 0.825 109.649 108.800 0.040 0.000 2.147 183 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.244 183 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.244 183 G C 0.490 175.426 174.900 0.060 0.000 1.005 183 G CA 0.161 45.284 45.100 0.039 0.000 0.713 183 G HN 0.368 nan 8.290 nan 0.000 0.515 184 L N -0.569 120.706 121.223 0.087 0.000 2.567 184 L HA 0.379 4.717 4.340 -0.003 0.000 0.225 184 L C 1.519 178.506 176.870 0.194 0.000 1.119 184 L CA 0.004 54.927 54.840 0.139 0.000 0.871 184 L CB -0.004 42.155 42.059 0.168 0.000 1.036 184 L HN 0.217 nan 8.230 nan 0.000 0.459 185 L N 0.458 121.745 121.223 0.107 0.000 2.399 185 L HA 0.322 4.661 4.340 -0.003 0.000 0.266 185 L C -1.974 174.936 176.870 0.068 0.000 1.114 185 L CA -2.006 52.856 54.840 0.036 0.000 0.804 185 L CB 0.409 42.480 42.059 0.021 0.000 1.146 185 L HN -0.207 nan 8.230 nan 0.000 0.451 186 P HA 0.007 nan 4.420 nan 0.000 0.268 186 P C -1.149 176.197 177.300 0.077 0.000 1.208 186 P CA -0.187 62.966 63.100 0.089 0.000 0.777 186 P CB 0.450 32.212 31.700 0.102 0.000 0.875 187 D N 0.260 120.704 120.400 0.073 0.000 2.210 187 D HA 0.058 4.697 4.640 -0.003 0.000 0.249 187 D C 0.691 177.070 176.300 0.131 0.000 1.078 187 D CA -0.334 53.712 54.000 0.076 0.000 0.875 187 D CB 0.436 41.265 40.800 0.050 0.000 1.175 187 D HN 0.340 nan 8.370 nan 0.000 0.440 188 Y N 2.571 122.880 120.300 0.015 0.000 2.145 188 Y HA -0.183 4.366 4.550 -0.003 0.000 0.286 188 Y C 1.994 177.918 175.900 0.040 0.000 1.145 188 Y CA 1.942 60.065 58.100 0.039 0.000 1.148 188 Y CB -0.498 37.982 38.460 0.034 0.000 0.981 188 Y HN 0.474 nan 8.280 nan 0.000 0.507 189 T N -0.526 114.050 114.554 0.037 0.000 2.708 189 T HA -0.180 4.168 4.350 -0.003 0.000 0.266 189 T C 1.773 176.432 174.700 -0.069 0.000 1.037 189 T CA 2.187 64.246 62.100 -0.068 0.000 1.146 189 T CB -0.674 68.207 68.868 0.021 0.000 0.865 189 T HN 0.411 nan 8.240 nan 0.000 0.435 190 T N 1.922 116.468 114.554 -0.012 0.000 2.720 190 T HA -0.108 4.241 4.350 -0.003 0.000 0.268 190 T C 2.426 177.122 174.700 -0.007 0.000 1.037 190 T CA 1.478 63.577 62.100 -0.001 0.000 1.144 190 T CB -0.450 68.431 68.868 0.021 0.000 0.864 190 T HN 0.298 nan 8.240 nan 0.000 0.444 191 S N 1.277 116.974 115.700 -0.006 0.000 2.356 191 S HA -0.133 4.335 4.470 -0.003 0.000 0.223 191 S C 2.235 176.820 174.600 -0.025 0.000 1.032 191 S CA 1.029 59.234 58.200 0.008 0.000 1.005 191 S CB -0.324 62.904 63.200 0.045 0.000 0.867 191 S HN 0.541 nan 8.310 nan 0.000 0.449 192 Q N 0.494 120.214 119.800 -0.133 0.000 2.167 192 Q HA -0.115 4.224 4.340 -0.003 0.000 0.202 192 Q C 2.102 178.078 176.000 -0.041 0.000 0.970 192 Q CA 0.999 56.725 55.803 -0.129 0.000 0.855 192 Q CB -0.164 28.376 28.738 -0.330 0.000 0.911 192 Q HN 0.633 nan 8.270 nan 0.000 0.438 193 E N 0.658 120.834 120.200 -0.039 0.000 2.051 193 E HA -0.181 4.168 4.350 -0.003 0.000 0.192 193 E C 1.970 178.586 176.600 0.027 0.000 0.991 193 E CA 1.015 57.412 56.400 -0.004 0.000 0.799 193 E CB -0.094 29.604 29.700 -0.004 0.000 0.748 193 E HN 0.320 nan 8.360 nan 0.000 0.449 194 I N 1.050 121.639 120.570 0.031 0.000 2.179 194 I HA -0.277 3.892 4.170 -0.003 0.000 0.242 194 I C 2.663 178.832 176.117 0.087 0.000 1.088 194 I CA 1.222 62.552 61.300 0.050 0.000 1.357 194 I CB -0.230 37.795 38.000 0.042 0.000 1.051 194 I HN 0.150 nan 8.210 nan 0.000 0.409 195 E N 1.173 121.438 120.200 0.108 0.000 2.085 195 E HA -0.251 4.098 4.350 -0.003 0.000 0.194 195 E C 2.375 179.102 176.600 0.212 0.000 0.994 195 E CA 1.233 57.749 56.400 0.194 0.000 0.801 195 E CB 0.047 29.887 29.700 0.233 0.000 0.743 195 E HN 0.353 nan 8.360 nan 0.000 0.453 196 R N -0.162 120.421 120.500 0.139 0.000 2.115 196 R HA -0.044 4.295 4.340 -0.003 0.000 0.230 196 R C 2.493 178.860 176.300 0.111 0.000 1.111 196 R CA 0.999 57.169 56.100 0.117 0.000 0.976 196 R CB -0.053 30.281 30.300 0.057 0.000 0.870 196 R HN 0.148 nan 8.270 nan 0.000 0.445 197 R N 0.313 120.870 120.500 0.096 0.000 2.073 197 R HA -0.024 4.315 4.340 -0.003 0.000 0.229 197 R C 2.307 178.673 176.300 0.111 0.000 1.120 197 R CA 0.944 57.095 56.100 0.085 0.000 0.967 197 R CB -0.246 30.092 30.300 0.063 0.000 0.862 197 R HN 0.190 nan 8.270 nan 0.000 0.436 198 L N 0.327 121.635 121.223 0.143 0.000 2.083 198 L HA -0.106 4.232 4.340 -0.003 0.000 0.209 198 L C 1.910 178.908 176.870 0.213 0.000 1.083 198 L CA 1.505 56.451 54.840 0.176 0.000 0.752 198 L CB -0.358 41.824 42.059 0.205 0.000 0.899 198 L HN 0.317 nan 8.230 nan 0.000 0.433 199 T N -3.178 111.523 114.554 0.245 0.000 3.215 199 T HA 0.506 4.854 4.350 -0.003 0.000 0.271 199 T C 0.477 175.301 174.700 0.207 0.000 1.012 199 T CA -0.197 62.067 62.100 0.273 0.000 0.899 199 T CB 0.082 69.228 68.868 0.464 0.000 1.089 199 T HN 0.142 nan 8.240 nan 0.000 0.552 200 A N 1.189 124.095 122.820 0.143 0.000 2.445 200 A HA 0.558 4.877 4.320 -0.003 0.000 0.242 200 A C 0.468 178.101 177.584 0.083 0.000 1.075 200 A CA -0.431 51.664 52.037 0.098 0.000 0.777 200 A CB 0.154 19.199 19.000 0.074 0.000 1.013 200 A HN 0.434 nan 8.150 nan 0.000 0.493 201 V N 4.929 124.882 119.914 0.065 0.000 2.479 201 V HA 0.200 4.318 4.120 -0.003 0.000 0.281 201 V C -1.416 174.702 176.094 0.039 0.000 1.031 201 V CA -0.817 61.514 62.300 0.052 0.000 1.038 201 V CB 0.160 32.008 31.823 0.041 0.000 0.981 201 V HN 0.913 nan 8.190 nan 0.000 0.478 202 P HA 0.696 nan 4.420 nan 0.000 0.272 202 P C -0.402 176.910 177.300 0.020 0.000 1.223 202 P CA 0.079 63.194 63.100 0.026 0.000 0.784 202 P CB 1.124 32.837 31.700 0.021 0.000 0.923 203 V N 0.000 119.924 119.914 0.017 0.000 2.409 203 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 203 V CA 0.000 nan 62.300 nan 0.000 1.235 203 V CB 0.000 nan 31.823 nan 0.000 1.184 203 V HN 0.000 nan 8.190 nan 0.000 0.556