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 3o6l_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLT LSVTIGQPAS IScKSGQSLL YSDGKTYLNW LLQRPGQSPK DATA SEQUENCE RLIYLVSKLD SGVPDRFTGS GSGTDFTLKI SRVEAEDLGI YYcWQGTHFP DATA SEQUENCE RTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.010 54.000 0.016 0.000 0.868 1 D CB 0.000 40.816 40.800 0.026 0.000 0.688 2 V N 2.983 122.906 119.914 0.016 0.000 2.479 2 V HA 0.226 4.341 4.120 -0.009 0.000 0.281 2 V C 0.544 176.657 176.094 0.032 0.000 1.031 2 V CA -0.349 61.962 62.300 0.017 0.000 1.038 2 V CB 1.259 33.113 31.823 0.053 0.000 0.981 2 V HN -0.024 nan 8.190 nan 0.000 0.478 3 V N 7.406 127.340 119.914 0.033 0.000 2.508 3 V HA 0.267 4.382 4.120 -0.009 0.000 0.281 3 V C 0.353 176.479 176.094 0.053 0.000 1.041 3 V CA -0.148 62.178 62.300 0.044 0.000 1.016 3 V CB 1.023 32.870 31.823 0.041 0.000 0.984 3 V HN 0.701 nan 8.190 nan 0.000 0.478 4 M N 4.362 123.999 119.600 0.061 0.000 2.167 4 M HA 0.412 4.886 4.480 -0.009 0.000 0.333 4 M C -0.305 176.043 176.300 0.079 0.000 1.030 4 M CA -0.123 55.213 55.300 0.059 0.000 0.963 4 M CB 1.445 34.070 32.600 0.041 0.000 1.589 4 M HN 0.561 nan 8.290 nan 0.000 0.431 5 T N 3.625 118.229 114.554 0.084 0.000 2.809 5 T HA 0.488 4.833 4.350 -0.009 0.000 0.284 5 T C -0.127 174.639 174.700 0.110 0.000 0.992 5 T CA -0.636 61.519 62.100 0.091 0.000 0.957 5 T CB 1.609 70.524 68.868 0.078 0.000 0.942 5 T HN 0.499 nan 8.240 nan 0.000 0.439 6 Q N 1.526 121.398 119.800 0.120 0.000 2.245 6 Q HA 0.682 5.016 4.340 -0.009 0.000 0.256 6 Q C -0.549 175.525 176.000 0.123 0.000 0.942 6 Q CA -0.720 55.173 55.803 0.150 0.000 0.896 6 Q CB 1.847 30.690 28.738 0.174 0.000 1.272 6 Q HN 0.489 nan 8.270 nan 0.000 0.442 7 T N 2.964 117.597 114.554 0.131 0.000 2.952 7 T HA 0.439 4.783 4.350 -0.009 0.000 0.305 7 T C -2.545 172.206 174.700 0.086 0.000 1.064 7 T CA -1.108 61.047 62.100 0.092 0.000 1.008 7 T CB 1.790 70.705 68.868 0.077 0.000 1.078 7 T HN 0.423 nan 8.240 nan 0.000 0.459 8 P HA 0.389 nan 4.420 nan 0.000 0.282 8 P C 0.635 177.965 177.300 0.051 0.000 1.287 8 P CA -0.580 62.547 63.100 0.045 0.000 0.792 8 P CB 1.168 32.885 31.700 0.029 0.000 1.163 9 L N -1.081 120.164 121.223 0.037 0.000 2.131 9 L HA 0.049 4.384 4.340 -0.009 0.000 0.206 9 L C 1.342 178.229 176.870 0.029 0.000 1.087 9 L CA 1.373 56.232 54.840 0.032 0.000 0.767 9 L CB -0.726 41.343 42.059 0.017 0.000 0.917 9 L HN 0.541 nan 8.230 nan 0.000 0.441 10 T N -2.228 112.341 114.554 0.025 0.000 2.903 10 T HA 0.628 4.973 4.350 -0.009 0.000 0.299 10 T C -1.054 173.668 174.700 0.037 0.000 1.093 10 T CA -0.644 61.477 62.100 0.035 0.000 1.002 10 T CB 2.784 71.664 68.868 0.019 0.000 1.127 10 T HN -0.090 nan 8.240 nan 0.000 0.488 11 L N 1.409 122.663 121.223 0.051 0.000 2.516 11 L HA 0.739 5.074 4.340 -0.009 0.000 0.267 11 L C -0.618 176.290 176.870 0.063 0.000 0.957 11 L CA -0.277 54.586 54.840 0.038 0.000 0.860 11 L CB 2.251 44.317 42.059 0.011 0.000 1.265 11 L HN 0.953 nan 8.230 nan 0.000 0.403 12 S N 4.426 120.168 115.700 0.069 0.000 2.442 12 S HA 0.901 5.366 4.470 -0.009 0.000 0.297 12 S C -1.033 173.612 174.600 0.075 0.000 1.131 12 S CA -0.363 57.903 58.200 0.109 0.000 1.092 12 S CB 0.807 64.093 63.200 0.144 0.000 0.998 12 S HN 0.511 nan 8.310 nan 0.000 0.478 13 V N 4.104 124.058 119.914 0.066 0.000 2.841 13 V HA 0.460 4.575 4.120 -0.009 0.000 0.310 13 V C 0.150 176.255 176.094 0.018 0.000 1.090 13 V CA -0.922 61.392 62.300 0.024 0.000 0.930 13 V CB 2.104 33.919 31.823 -0.013 0.000 1.014 13 V HN 0.858 nan 8.190 nan 0.000 0.425 14 T N 4.532 119.089 114.554 0.004 0.000 2.869 14 T HA 0.500 4.845 4.350 -0.009 0.000 0.295 14 T C 0.285 174.971 174.700 -0.023 0.000 0.987 14 T CA 0.013 62.108 62.100 -0.009 0.000 1.109 14 T CB 0.472 69.337 68.868 -0.005 0.000 0.932 14 T HN 0.415 nan 8.240 nan 0.000 0.518 15 I N 2.821 123.375 120.570 -0.027 0.000 2.826 15 I HA 0.140 4.305 4.170 -0.009 0.000 0.295 15 I C 1.570 177.668 176.117 -0.032 0.000 1.213 15 I CA 1.377 62.659 61.300 -0.029 0.000 1.436 15 I CB 0.179 38.162 38.000 -0.028 0.000 1.348 15 I HN 1.009 nan 8.210 nan 0.000 0.570 16 G N 3.619 112.395 108.800 -0.040 0.000 2.241 16 G HA2 -0.198 3.757 3.960 -0.009 0.000 0.244 16 G HA3 -0.198 3.757 3.960 -0.009 0.000 0.244 16 G C 0.292 175.162 174.900 -0.051 0.000 0.998 16 G CA -0.484 44.591 45.100 -0.042 0.000 0.621 16 G HN 0.501 nan 8.290 nan 0.000 0.519 17 Q N 1.425 121.194 119.800 -0.051 0.000 2.260 17 Q HA 0.489 4.824 4.340 -0.009 0.000 0.238 17 Q C -2.128 173.822 176.000 -0.083 0.000 0.948 17 Q CA -1.757 54.012 55.803 -0.056 0.000 0.895 17 Q CB 1.511 30.225 28.738 -0.041 0.000 1.218 17 Q HN 0.373 nan 8.270 nan 0.000 0.470 18 P HA 0.343 nan 4.420 nan 0.000 0.276 18 P C -1.394 175.834 177.300 -0.121 0.000 1.252 18 P CA -0.237 62.792 63.100 -0.118 0.000 0.802 18 P CB 0.985 32.625 31.700 -0.100 0.000 1.035 19 A N 0.506 123.229 122.820 -0.161 0.000 2.539 19 A HA 0.647 4.962 4.320 -0.009 0.000 0.296 19 A C -0.935 176.542 177.584 -0.178 0.000 1.073 19 A CA -0.571 51.373 52.037 -0.156 0.000 0.700 19 A CB 1.500 20.390 19.000 -0.183 0.000 1.296 19 A HN 0.485 nan 8.150 nan 0.000 0.405 20 S N 0.639 116.252 115.700 -0.146 0.000 2.575 20 S HA 0.755 5.220 4.470 -0.009 0.000 0.278 20 S C -1.279 173.249 174.600 -0.120 0.000 1.139 20 S CA -0.439 57.675 58.200 -0.143 0.000 0.954 20 S CB 0.509 63.652 63.200 -0.096 0.000 1.054 20 S HN 0.611 nan 8.310 nan 0.000 0.483 21 I N 3.174 123.656 120.570 -0.147 0.000 2.509 21 I HA 0.469 4.634 4.170 -0.009 0.000 0.293 21 I C -0.053 176.106 176.117 0.071 0.000 1.020 21 I CA -0.630 60.640 61.300 -0.050 0.000 1.088 21 I CB 2.302 40.252 38.000 -0.084 0.000 1.267 21 I HN 0.638 nan 8.210 nan 0.000 0.430 22 S N 5.095 120.903 115.700 0.181 0.000 2.549 22 S HA 0.620 5.085 4.470 -0.009 0.000 0.297 22 S C -0.997 173.828 174.600 0.374 0.000 1.115 22 S CA -0.460 57.898 58.200 0.264 0.000 1.059 22 S CB 1.669 64.958 63.200 0.148 0.000 1.046 22 S HN 0.787 nan 8.310 nan 0.000 0.506 23 c N 4.774 123.622 118.600 0.413 0.000 2.446 23 c HA 0.684 5.249 4.570 -0.009 0.000 0.329 23 c C -1.121 173.144 174.090 0.291 0.000 1.166 23 c CA -0.553 55.950 56.329 0.289 0.000 1.341 23 c CB -0.049 42.515 42.510 0.091 0.000 1.970 23 c HN 1.025 nan 8.230 nan 0.000 0.452 24 K N 4.110 124.629 120.400 0.199 0.000 2.323 24 K HA 0.598 4.913 4.320 -0.009 0.000 0.259 24 K C -0.189 176.506 176.600 0.158 0.000 0.947 24 K CA -0.108 56.289 56.287 0.184 0.000 0.819 24 K CB 2.064 34.634 32.500 0.115 0.000 1.109 24 K HN 0.821 nan 8.250 nan 0.000 0.429 25 S N 0.168 115.984 115.700 0.195 0.000 2.651 25 S HA 0.344 4.809 4.470 -0.009 0.000 0.291 25 S C 1.097 175.760 174.600 0.106 0.000 1.141 25 S CA -0.743 57.541 58.200 0.140 0.000 1.027 25 S CB 1.625 64.929 63.200 0.173 0.000 1.043 25 S HN 0.737 nan 8.310 nan 0.000 0.530 26 G N 0.039 108.883 108.800 0.073 0.000 2.511 26 G HA2 0.190 4.145 3.960 -0.009 0.000 0.217 26 G HA3 0.190 4.145 3.960 -0.009 0.000 0.217 26 G C 0.431 175.354 174.900 0.039 0.000 1.133 26 G CA 0.483 45.611 45.100 0.047 0.000 0.792 26 G HN 0.909 nan 8.290 nan 0.000 0.539 27 Q N -1.333 118.496 119.800 0.049 0.000 2.553 27 Q HA 0.578 4.913 4.340 -0.009 0.000 0.293 27 Q C -1.026 175.053 176.000 0.132 0.000 1.038 27 Q CA -0.834 54.997 55.803 0.047 0.000 0.777 27 Q CB 0.953 29.665 28.738 -0.044 0.000 1.487 27 Q HN -0.056 nan 8.270 nan 0.000 0.426 28 S N 0.212 116.004 115.700 0.153 0.000 2.549 28 S HA 0.125 4.590 4.470 -0.009 0.000 0.286 28 S C 0.650 175.457 174.600 0.346 0.000 1.314 28 S CA -0.387 57.944 58.200 0.220 0.000 1.062 28 S CB -0.056 63.243 63.200 0.165 0.000 0.865 28 S HN 0.567 nan 8.310 nan 0.000 0.498 29 L N 4.190 125.602 121.223 0.315 0.000 2.591 29 L HA 0.280 4.615 4.340 -0.009 0.000 0.228 29 L C 0.565 177.546 176.870 0.184 0.000 1.133 29 L CA -0.219 54.755 54.840 0.222 0.000 0.880 29 L CB -0.368 41.741 42.059 0.085 0.000 1.033 29 L HN 0.519 nan 8.230 nan 0.000 0.450 30 L N 0.161 121.512 121.223 0.213 0.000 2.360 30 L HA 0.166 4.500 4.340 -0.009 0.000 0.276 30 L C -0.189 176.814 176.870 0.221 0.000 1.121 30 L CA 0.123 55.073 54.840 0.183 0.000 0.845 30 L CB 0.263 42.405 42.059 0.137 0.000 1.143 30 L HN -0.070 nan 8.230 nan 0.000 0.452 31 Y N 2.564 122.927 120.300 0.104 0.000 2.480 31 Y HA 0.307 4.852 4.550 -0.008 0.000 0.323 31 Y C 1.594 177.544 175.900 0.082 0.000 1.267 31 Y CA 0.115 58.270 58.100 0.091 0.000 1.336 31 Y CB 1.414 39.956 38.460 0.137 0.000 1.361 31 Y HN 0.820 nan 8.280 nan 0.000 0.518 32 S N -0.312 114.869 115.700 -0.866 0.000 2.419 32 S HA -0.196 4.269 4.470 -0.009 0.000 0.233 32 S C 0.918 175.388 174.600 -0.217 0.000 1.016 32 S CA 1.316 59.209 58.200 -0.513 0.000 0.974 32 S CB -0.599 62.240 63.200 -0.601 0.000 0.786 32 S HN 0.776 nan 8.310 nan 0.000 0.492 33 D N 0.998 121.362 120.400 -0.059 0.000 2.352 33 D HA 0.230 4.864 4.640 -0.009 0.000 0.232 33 D C 1.360 177.718 176.300 0.096 0.000 1.055 33 D CA 0.549 54.614 54.000 0.107 0.000 0.891 33 D CB -0.973 40.002 40.800 0.292 0.000 0.897 33 D HN 0.527 nan 8.370 nan 0.000 0.529 34 G N -0.229 108.612 108.800 0.068 0.000 2.184 34 G HA2 -0.335 3.619 3.960 -0.009 0.000 0.264 34 G HA3 -0.335 3.619 3.960 -0.009 0.000 0.264 34 G C 0.199 175.126 174.900 0.045 0.000 0.975 34 G CA 0.404 45.535 45.100 0.050 0.000 0.642 34 G HN 0.507 nan 8.290 nan 0.000 0.536 35 K N 0.217 120.661 120.400 0.073 0.000 2.118 35 K HA 0.623 4.938 4.320 -0.009 0.000 0.254 35 K C -0.488 176.051 176.600 -0.102 0.000 0.961 35 K CA -0.318 55.905 56.287 -0.106 0.000 0.876 35 K CB 1.376 33.693 32.500 -0.304 0.000 1.077 35 K HN 0.049 nan 8.250 nan 0.000 0.440 36 T N 2.386 116.800 114.554 -0.234 0.000 2.864 36 T HA 0.228 4.572 4.350 -0.009 0.000 0.310 36 T C -0.818 173.696 174.700 -0.311 0.000 1.040 36 T CA -0.573 61.458 62.100 -0.114 0.000 0.977 36 T CB -0.046 68.842 68.868 0.033 0.000 0.976 36 T HN 0.336 nan 8.240 nan 0.000 0.459 37 Y N 3.740 123.934 120.300 -0.176 0.000 2.623 37 Y HA 0.326 4.871 4.550 -0.009 0.000 0.341 37 Y C 0.413 176.043 175.900 -0.450 0.000 1.292 37 Y CA -0.748 57.188 58.100 -0.273 0.000 1.840 37 Y CB 0.026 38.336 38.460 -0.250 0.000 1.865 37 Y HN 0.322 nan 8.280 nan 0.000 0.440 38 L N 3.542 124.499 121.223 -0.444 0.000 2.362 38 L HA 0.545 4.880 4.340 -0.009 0.000 0.275 38 L C -1.312 175.155 176.870 -0.673 0.000 0.998 38 L CA -0.349 54.077 54.840 -0.690 0.000 0.820 38 L CB 1.465 42.943 42.059 -0.968 0.000 1.270 38 L HN 0.515 nan 8.230 nan 0.000 0.415 39 N N 3.783 121.914 118.700 -0.948 0.000 2.265 39 N HA 0.485 5.220 4.740 -0.009 0.000 0.300 39 N C -1.753 173.339 175.510 -0.696 0.000 1.148 39 N CA -0.303 52.236 53.050 -0.852 0.000 0.772 39 N CB 2.111 39.580 38.487 -1.697 0.000 1.434 39 N HN 0.496 nan 8.380 nan 0.000 0.481 40 W N 1.129 122.374 121.300 -0.091 0.000 2.819 40 W HA 0.587 5.241 4.660 -0.009 0.000 0.337 40 W C -0.572 176.092 176.519 0.242 0.000 1.077 40 W CA -0.700 56.722 57.345 0.128 0.000 1.226 40 W CB 1.216 30.761 29.460 0.141 0.000 1.419 40 W HN 0.332 nan 8.180 nan 0.000 0.502 41 L N 1.446 123.027 121.223 0.596 0.000 2.415 41 L HA 0.865 5.200 4.340 -0.009 0.000 0.256 41 L C -1.662 175.391 176.870 0.305 0.000 1.010 41 L CA -1.397 53.695 54.840 0.420 0.000 0.826 41 L CB 1.115 43.429 42.059 0.424 0.000 1.405 41 L HN 0.312 nan 8.230 nan 0.000 0.410 42 L N 1.163 122.431 121.223 0.074 0.000 2.341 42 L HA 0.624 4.959 4.340 -0.009 0.000 0.278 42 L C -0.683 176.150 176.870 -0.062 0.000 1.005 42 L CA -0.006 54.712 54.840 -0.203 0.000 0.818 42 L CB 1.732 43.551 42.059 -0.401 0.000 1.259 42 L HN 0.898 nan 8.230 nan 0.000 0.418 43 Q N 4.785 124.563 119.800 -0.037 0.000 2.413 43 Q HA 0.428 4.763 4.340 -0.009 0.000 0.258 43 Q C -0.771 175.210 176.000 -0.032 0.000 1.037 43 Q CA -0.618 55.194 55.803 0.015 0.000 0.764 43 Q CB 0.843 29.661 28.738 0.133 0.000 1.217 43 Q HN 0.694 nan 8.270 nan 0.000 0.490 44 R N 3.379 123.854 120.500 -0.040 0.000 2.694 44 R HA 0.197 4.531 4.340 -0.009 0.000 0.268 44 R C -2.265 174.037 176.300 0.003 0.000 1.061 44 R CA -1.531 54.557 56.100 -0.020 0.000 1.133 44 R CB -0.065 30.228 30.300 -0.012 0.000 1.020 44 R HN 0.440 nan 8.270 nan 0.000 0.475 45 P HA -0.083 nan 4.420 nan 0.000 0.260 45 P C 0.398 177.706 177.300 0.013 0.000 1.172 45 P CA 1.194 64.307 63.100 0.021 0.000 0.760 45 P CB 0.414 32.127 31.700 0.023 0.000 0.773 46 G N 1.860 110.668 108.800 0.014 0.000 2.155 46 G HA2 -0.265 3.690 3.960 -0.009 0.000 0.257 46 G HA3 -0.265 3.690 3.960 -0.009 0.000 0.257 46 G C 0.068 174.967 174.900 -0.002 0.000 0.983 46 G CA -0.073 45.031 45.100 0.006 0.000 0.676 46 G HN 0.569 nan 8.290 nan 0.000 0.528 47 Q N -0.508 119.290 119.800 -0.002 0.000 2.486 47 Q HA 0.694 5.028 4.340 -0.009 0.000 0.274 47 Q C -0.021 175.970 176.000 -0.016 0.000 1.076 47 Q CA -0.644 55.153 55.803 -0.009 0.000 0.872 47 Q CB 1.442 30.174 28.738 -0.009 0.000 1.383 47 Q HN 0.207 nan 8.270 nan 0.000 0.478 48 S N 1.479 117.166 115.700 -0.021 0.000 2.617 48 S HA 0.349 4.814 4.470 -0.009 0.000 0.269 48 S C -2.321 172.264 174.600 -0.025 0.000 1.292 48 S CA -1.000 57.181 58.200 -0.032 0.000 1.010 48 S CB 0.463 63.644 63.200 -0.032 0.000 0.944 48 S HN 0.311 nan 8.310 nan 0.000 0.536 49 P HA 0.175 nan 4.420 nan 0.000 0.269 49 P C -0.822 176.483 177.300 0.008 0.000 1.209 49 P CA -0.084 63.011 63.100 -0.009 0.000 0.776 49 P CB 0.402 32.078 31.700 -0.040 0.000 0.876 50 K N 2.469 122.886 120.400 0.028 0.000 2.397 50 K HA 0.331 4.645 4.320 -0.009 0.000 0.253 50 K C -0.125 176.524 176.600 0.081 0.000 0.932 50 K CA -0.901 55.405 56.287 0.031 0.000 0.795 50 K CB 2.188 34.686 32.500 -0.004 0.000 1.159 50 K HN 0.394 nan 8.250 nan 0.000 0.424 51 R N 3.085 123.650 120.500 0.109 0.000 2.538 51 R HA 0.039 4.374 4.340 -0.009 0.000 0.282 51 R C 0.376 176.750 176.300 0.122 0.000 1.009 51 R CA 0.342 56.544 56.100 0.170 0.000 1.063 51 R CB 0.255 30.656 30.300 0.170 0.000 0.945 51 R HN 0.638 nan 8.270 nan 0.000 0.414 52 L N 4.382 125.701 121.223 0.160 0.000 2.435 52 L HA 0.316 4.651 4.340 -0.009 0.000 0.195 52 L C 0.372 177.328 176.870 0.142 0.000 1.072 52 L CA 0.065 54.947 54.840 0.071 0.000 0.833 52 L CB 0.234 42.314 42.059 0.034 0.000 1.081 52 L HN 0.522 nan 8.230 nan 0.000 0.485 53 I N -0.421 120.292 120.570 0.238 0.000 2.686 53 I HA 0.306 4.471 4.170 -0.009 0.000 0.295 53 I C -1.239 174.988 176.117 0.183 0.000 1.114 53 I CA -0.603 60.809 61.300 0.186 0.000 1.038 53 I CB 2.107 40.268 38.000 0.269 0.000 1.238 53 I HN 0.035 nan 8.210 nan 0.000 0.420 54 Y N 2.784 123.086 120.300 0.003 0.000 2.609 54 Y HA 0.697 5.242 4.550 -0.009 0.000 0.342 54 Y C 0.180 176.010 175.900 -0.116 0.000 1.058 54 Y CA -1.548 56.491 58.100 -0.100 0.000 1.055 54 Y CB 1.123 39.539 38.460 -0.073 0.000 1.292 54 Y HN 0.398 nan 8.280 nan 0.000 0.476 55 L N 2.482 123.629 121.223 -0.127 0.000 3.879 55 L HA -0.390 3.945 4.340 -0.009 0.000 0.481 55 L C 0.638 177.388 176.870 -0.201 0.000 1.232 55 L CA 0.698 55.396 54.840 -0.236 0.000 0.736 55 L CB -1.753 40.175 42.059 -0.219 0.000 1.511 55 L HN 0.934 nan 8.230 nan 0.000 0.830 56 V N -2.333 117.487 119.914 -0.158 0.000 0.449 56 V HA -0.460 3.655 4.120 -0.009 0.000 0.092 56 V C 1.335 177.463 176.094 0.057 0.000 2.531 56 V CA 2.585 64.879 62.300 -0.010 0.000 3.708 56 V CB -1.211 30.664 31.823 0.086 0.000 0.981 56 V HN 0.986 nan 8.190 nan 0.000 1.031 57 S N -2.717 112.950 115.700 -0.055 0.000 2.800 57 S HA 0.271 4.736 4.470 -0.009 0.000 0.266 57 S C 0.040 174.545 174.600 -0.158 0.000 1.029 57 S CA -0.435 57.734 58.200 -0.051 0.000 1.302 57 S CB 0.469 63.656 63.200 -0.023 0.000 1.212 57 S HN 0.560 nan 8.310 nan 0.000 0.683 58 K N 1.917 122.103 120.400 -0.356 0.000 2.339 58 K HA 0.345 4.660 4.320 -0.009 0.000 0.286 58 K C -0.785 175.532 176.600 -0.471 0.000 1.050 58 K CA -0.426 55.533 56.287 -0.546 0.000 0.956 58 K CB 1.387 33.183 32.500 -1.172 0.000 0.990 58 K HN 0.318 nan 8.250 nan 0.000 0.475 59 L N 3.412 124.523 121.223 -0.187 0.000 2.290 59 L HA 0.114 4.449 4.340 -0.009 0.000 0.284 59 L C 0.330 177.266 176.870 0.110 0.000 1.078 59 L CA 0.024 54.854 54.840 -0.016 0.000 0.815 59 L CB 0.714 42.786 42.059 0.021 0.000 1.162 59 L HN 0.547 nan 8.230 nan 0.000 0.435 60 D N 2.130 122.632 120.400 0.170 0.000 2.455 60 D HA -0.073 4.562 4.640 -0.009 0.000 0.241 60 D C 0.791 177.158 176.300 0.112 0.000 1.138 60 D CA 0.614 54.729 54.000 0.192 0.000 0.877 60 D CB 1.293 42.175 40.800 0.137 0.000 1.187 60 D HN 0.758 nan 8.370 nan 0.000 0.451 61 S N 1.942 117.703 115.700 0.102 0.000 2.561 61 S HA 0.020 4.484 4.470 -0.009 0.000 0.225 61 S C 1.660 176.291 174.600 0.052 0.000 0.977 61 S CA 0.465 58.708 58.200 0.071 0.000 0.926 61 S CB 0.206 63.445 63.200 0.065 0.000 0.769 61 S HN 0.536 nan 8.310 nan 0.000 0.533 62 G N 0.517 109.344 108.800 0.045 0.000 2.985 62 G HA2 0.367 4.322 3.960 -0.009 0.000 0.209 62 G HA3 0.367 4.322 3.960 -0.009 0.000 0.209 62 G C 0.037 174.952 174.900 0.025 0.000 1.165 62 G CA -0.059 45.059 45.100 0.031 0.000 0.776 62 G HN 0.425 nan 8.290 nan 0.000 0.541 63 V N 2.459 122.390 119.914 0.028 0.000 2.459 63 V HA 0.361 4.476 4.120 -0.009 0.000 0.295 63 V C -1.924 174.225 176.094 0.092 0.000 1.029 63 V CA -1.823 60.483 62.300 0.010 0.000 0.874 63 V CB 2.375 34.150 31.823 -0.079 0.000 0.985 63 V HN 0.054 nan 8.190 nan 0.000 0.438 64 P HA 0.170 nan 4.420 nan 0.000 0.272 64 P C -0.205 177.225 177.300 0.216 0.000 1.223 64 P CA -0.202 63.002 63.100 0.173 0.000 0.784 64 P CB 0.738 32.548 31.700 0.183 0.000 0.923 65 D N 1.362 121.836 120.400 0.124 0.000 2.352 65 D HA -0.118 4.517 4.640 -0.009 0.000 0.232 65 D C 1.401 177.734 176.300 0.055 0.000 1.055 65 D CA 0.233 54.291 54.000 0.097 0.000 0.891 65 D CB -0.486 40.344 40.800 0.051 0.000 0.897 65 D HN 0.423 nan 8.370 nan 0.000 0.529 66 R N -0.173 120.349 120.500 0.036 0.000 2.249 66 R HA -0.079 4.255 4.340 -0.009 0.000 0.230 66 R C -0.138 176.026 176.300 -0.227 0.000 1.121 66 R CA 0.406 56.445 56.100 -0.101 0.000 0.997 66 R CB -0.785 29.422 30.300 -0.155 0.000 0.867 66 R HN 0.102 nan 8.270 nan 0.000 0.465 67 F N 2.353 122.280 119.950 -0.038 0.000 2.411 67 F HA 0.243 4.765 4.527 -0.009 0.000 0.350 67 F C 0.507 176.261 175.800 -0.076 0.000 1.114 67 F CA -0.207 57.754 58.000 -0.065 0.000 1.135 67 F CB 1.679 40.661 39.000 -0.029 0.000 1.120 67 F HN -0.021 nan 8.300 nan 0.000 0.495 68 T N 0.163 114.731 114.554 0.023 0.000 2.900 68 T HA 0.815 5.160 4.350 -0.009 0.000 0.295 68 T C -0.288 174.375 174.700 -0.062 0.000 1.044 68 T CA -1.028 61.066 62.100 -0.009 0.000 0.995 68 T CB 1.791 70.637 68.868 -0.036 0.000 1.072 68 T HN 0.761 nan 8.240 nan 0.000 0.473 69 G N 0.655 109.438 108.800 -0.028 0.000 2.448 69 G HA2 0.688 4.642 3.960 -0.009 0.000 0.324 69 G HA3 0.688 4.642 3.960 -0.009 0.000 0.324 69 G C -0.663 174.279 174.900 0.070 0.000 1.203 69 G CA -0.709 44.392 45.100 0.003 0.000 0.954 69 G HN 1.249 nan 8.290 nan 0.000 0.480 70 S N -0.511 115.269 115.700 0.134 0.000 2.688 70 S HA 0.969 5.434 4.470 -0.009 0.000 0.275 70 S C -0.014 174.709 174.600 0.204 0.000 1.175 70 S CA -0.124 58.150 58.200 0.122 0.000 0.818 70 S CB 1.650 64.875 63.200 0.041 0.000 1.157 70 S HN 2.551 nan 8.310 nan 0.000 0.482 71 G N -0.152 108.695 108.800 0.080 0.000 2.408 71 G HA2 0.468 4.423 3.960 -0.009 0.000 0.682 71 G HA3 0.468 4.423 3.960 -0.009 0.000 0.682 71 G C -0.643 174.145 174.900 -0.188 0.000 1.303 71 G CA 0.083 45.107 45.100 -0.127 0.000 0.966 71 G HN 2.360 nan 8.290 nan 0.000 0.560 72 S N -1.641 113.736 115.700 -0.539 0.000 2.595 72 S HA 0.941 5.406 4.470 -0.009 0.000 0.270 72 S C 1.010 175.372 174.600 -0.397 0.000 1.145 72 S CA 0.704 58.739 58.200 -0.277 0.000 0.825 72 S CB 1.215 64.370 63.200 -0.074 0.000 1.107 72 S HN 3.114 nan 8.310 nan 0.000 0.461 73 G N 1.462 110.229 108.800 -0.056 0.000 2.720 73 G HA2 -0.298 3.657 3.960 -0.009 0.000 0.293 73 G HA3 -0.298 3.657 3.960 -0.009 0.000 0.293 73 G C 0.786 175.741 174.900 0.092 0.000 1.256 73 G CA 1.427 46.531 45.100 0.007 0.000 0.974 73 G HN 2.328 nan 8.290 nan 0.000 0.551 74 T N -1.907 112.610 114.554 -0.060 0.000 3.058 74 T HA 0.510 4.855 4.350 -0.009 0.000 0.278 74 T C -0.183 174.497 174.700 -0.034 0.000 0.974 74 T CA 1.039 63.202 62.100 0.106 0.000 0.893 74 T CB 0.690 69.604 68.868 0.077 0.000 1.138 74 T HN 0.488 nan 8.240 nan 0.000 0.529 75 D N 0.783 120.890 120.400 -0.489 0.000 2.492 75 D HA 0.649 5.284 4.640 -0.009 0.000 0.248 75 D C -1.286 174.539 176.300 -0.792 0.000 1.101 75 D CA -0.265 53.501 54.000 -0.390 0.000 0.840 75 D CB 1.216 41.887 40.800 -0.215 0.000 1.209 75 D HN 0.221 nan 8.370 nan 0.000 0.524 76 F N 0.354 120.378 119.950 0.122 0.000 2.599 76 F HA 0.649 5.171 4.527 -0.009 0.000 0.311 76 F C 0.055 176.038 175.800 0.304 0.000 1.076 76 F CA -0.741 57.383 58.000 0.207 0.000 0.937 76 F CB 2.494 41.623 39.000 0.215 0.000 1.282 76 F HN -0.005 nan 8.300 nan 0.000 0.460 77 T N 2.757 117.582 114.554 0.452 0.000 2.916 77 T HA 0.534 4.879 4.350 -0.009 0.000 0.298 77 T C -1.652 173.032 174.700 -0.028 0.000 1.031 77 T CA -0.489 61.743 62.100 0.221 0.000 0.993 77 T CB 1.949 70.858 68.868 0.069 0.000 1.045 77 T HN 0.466 nan 8.240 nan 0.000 0.454 78 L N 3.371 124.299 121.223 -0.493 0.000 2.296 78 L HA 0.608 4.943 4.340 -0.009 0.000 0.286 78 L C -0.622 175.998 176.870 -0.417 0.000 1.023 78 L CA -0.136 54.236 54.840 -0.780 0.000 0.812 78 L CB 0.574 41.736 42.059 -1.494 0.000 1.223 78 L HN 0.496 nan 8.230 nan 0.000 0.421 79 K N 5.946 126.173 120.400 -0.288 0.000 2.259 79 K HA 0.607 4.922 4.320 -0.009 0.000 0.249 79 K C -1.247 175.166 176.600 -0.312 0.000 0.942 79 K CA -0.659 55.478 56.287 -0.250 0.000 0.816 79 K CB 2.352 34.748 32.500 -0.173 0.000 1.155 79 K HN 0.495 nan 8.250 nan 0.000 0.428 80 I N 1.919 122.261 120.570 -0.379 0.000 2.382 80 I HA 0.016 4.181 4.170 -0.009 0.000 0.286 80 I C 1.310 177.218 176.117 -0.348 0.000 1.002 80 I CA -0.253 60.720 61.300 -0.547 0.000 1.135 80 I CB 1.887 39.491 38.000 -0.661 0.000 1.288 80 I HN 0.775 nan 8.210 nan 0.000 0.448 81 S N 6.126 121.647 115.700 -0.298 0.000 2.402 81 S HA -0.047 4.418 4.470 -0.009 0.000 0.229 81 S C 0.786 175.288 174.600 -0.164 0.000 1.021 81 S CA 0.419 58.506 58.200 -0.188 0.000 0.974 81 S CB -0.015 63.098 63.200 -0.144 0.000 0.800 81 S HN 0.766 nan 8.310 nan 0.000 0.484 82 R N -0.126 120.259 120.500 -0.192 0.000 2.518 82 R HA 0.649 4.984 4.340 -0.009 0.000 0.287 82 R C -1.854 174.352 176.300 -0.158 0.000 1.135 82 R CA -0.772 55.243 56.100 -0.142 0.000 0.967 82 R CB 1.177 31.420 30.300 -0.095 0.000 1.212 82 R HN 0.023 nan 8.270 nan 0.000 0.422 83 V N 3.436 123.272 119.914 -0.130 0.000 2.686 83 V HA 0.161 4.275 4.120 -0.009 0.000 0.295 83 V C 0.357 176.420 176.094 -0.052 0.000 1.055 83 V CA 0.080 62.314 62.300 -0.111 0.000 1.050 83 V CB 1.273 33.047 31.823 -0.081 0.000 0.984 83 V HN 0.775 nan 8.190 nan 0.000 0.482 84 E N 2.818 123.012 120.200 -0.011 0.000 2.264 84 E HA 0.534 4.879 4.350 -0.009 0.000 0.260 84 E C 0.865 177.488 176.600 0.038 0.000 0.961 84 E CA -0.385 56.026 56.400 0.018 0.000 0.834 84 E CB 1.744 31.467 29.700 0.038 0.000 1.230 84 E HN 0.589 nan 8.360 nan 0.000 0.412 85 A N 1.355 124.189 122.820 0.024 0.000 1.972 85 A HA -0.200 4.115 4.320 -0.009 0.000 0.219 85 A C 1.729 179.339 177.584 0.045 0.000 1.169 85 A CA 1.559 53.607 52.037 0.020 0.000 0.635 85 A CB -0.516 18.483 19.000 -0.002 0.000 0.810 85 A HN 0.656 nan 8.150 nan 0.000 0.446 86 E N 0.200 120.436 120.200 0.061 0.000 2.516 86 E HA -0.136 4.208 4.350 -0.009 0.000 0.199 86 E C -0.049 176.629 176.600 0.131 0.000 1.069 86 E CA 0.916 57.362 56.400 0.077 0.000 0.876 86 E CB -0.428 29.314 29.700 0.069 0.000 0.843 86 E HN 0.510 nan 8.360 nan 0.000 0.530 87 D N 1.194 121.702 120.400 0.180 0.000 2.347 87 D HA 0.004 4.639 4.640 -0.009 0.000 0.215 87 D C 0.808 177.289 176.300 0.302 0.000 0.976 87 D CA -0.016 54.174 54.000 0.316 0.000 0.884 87 D CB -0.242 40.757 40.800 0.333 0.000 0.915 87 D HN 0.193 nan 8.370 nan 0.000 0.526 88 L N 0.774 122.102 121.223 0.176 0.000 2.640 88 L HA 0.289 4.624 4.340 -0.009 0.000 0.280 88 L C 0.630 177.569 176.870 0.115 0.000 1.229 88 L CA 1.036 55.961 54.840 0.142 0.000 0.919 88 L CB -0.139 41.963 42.059 0.071 0.000 1.168 88 L HN 0.191 nan 8.230 nan 0.000 0.496 89 G N 4.382 113.258 108.800 0.128 0.000 2.352 89 G HA2 0.186 4.141 3.960 -0.009 0.000 0.283 89 G HA3 0.186 4.141 3.960 -0.009 0.000 0.283 89 G C -1.518 173.397 174.900 0.026 0.000 1.308 89 G CA -0.542 44.574 45.100 0.028 0.000 0.892 89 G HN 0.678 nan 8.290 nan 0.000 0.504 90 I N 0.683 121.199 120.570 -0.090 0.000 2.378 90 I HA 0.401 4.566 4.170 -0.009 0.000 0.291 90 I C -0.906 175.047 176.117 -0.274 0.000 0.992 90 I CA -0.690 60.534 61.300 -0.127 0.000 1.154 90 I CB 1.584 39.469 38.000 -0.191 0.000 1.315 90 I HN 0.408 nan 8.210 nan 0.000 0.448 91 Y N 5.484 125.742 120.300 -0.070 0.000 2.326 91 Y HA 0.420 4.965 4.550 -0.008 0.000 0.337 91 Y C -0.587 175.357 175.900 0.074 0.000 1.023 91 Y CA -0.270 57.901 58.100 0.118 0.000 1.143 91 Y CB 0.977 39.556 38.460 0.199 0.000 1.183 91 Y HN 0.357 nan 8.280 nan 0.000 0.485 92 Y N 1.939 122.511 120.300 0.453 0.000 2.409 92 Y HA 0.493 5.037 4.550 -0.009 0.000 0.343 92 Y C 0.095 176.201 175.900 0.343 0.000 0.973 92 Y CA -1.362 56.976 58.100 0.397 0.000 1.064 92 Y CB 1.319 40.011 38.460 0.387 0.000 1.207 92 Y HN 0.718 nan 8.280 nan 0.000 0.452 93 c N 2.548 121.233 118.600 0.142 0.000 2.364 93 c HA 0.812 5.377 4.570 -0.009 0.000 0.356 93 c C -0.804 173.208 174.090 -0.130 0.000 1.201 93 c CA -0.841 55.197 56.329 -0.485 0.000 2.227 93 c CB 0.377 42.143 42.510 -1.241 0.000 2.387 93 c HN 0.976 nan 8.230 nan 0.000 0.546 94 W N 2.630 123.622 121.300 -0.514 0.000 3.296 94 W HA 0.602 5.257 4.660 -0.008 0.000 0.314 94 W C -1.759 174.450 176.519 -0.517 0.000 1.238 94 W CA -0.878 56.097 57.345 -0.617 0.000 1.193 94 W CB 0.945 29.672 29.460 -1.222 0.000 1.383 94 W HN 0.899 nan 8.180 nan 0.000 0.545 95 Q N 1.191 120.838 119.800 -0.255 0.000 2.337 95 Q HA 0.692 5.026 4.340 -0.009 0.000 0.266 95 Q C -0.070 175.873 176.000 -0.096 0.000 1.023 95 Q CA -0.430 55.203 55.803 -0.283 0.000 0.829 95 Q CB 2.210 30.840 28.738 -0.181 0.000 1.306 95 Q HN 0.692 nan 8.270 nan 0.000 0.449 96 G N 1.040 109.752 108.800 -0.146 0.000 3.324 96 G HA2 0.071 4.025 3.960 -0.009 0.000 0.251 96 G HA3 0.071 4.025 3.960 -0.009 0.000 0.251 96 G C 0.404 175.163 174.900 -0.234 0.000 1.072 96 G CA 0.181 45.242 45.100 -0.064 0.000 0.787 96 G HN 0.649 nan 8.290 nan 0.000 0.537 97 T N 0.816 115.227 114.554 -0.239 0.000 2.701 97 T HA -0.015 4.330 4.350 -0.009 0.000 0.263 97 T C 0.678 175.062 174.700 -0.527 0.000 1.040 97 T CA 0.729 62.559 62.100 -0.450 0.000 1.147 97 T CB -0.148 68.459 68.868 -0.435 0.000 0.865 97 T HN 0.303 nan 8.240 nan 0.000 0.426 98 H N -0.426 118.623 119.070 -0.035 0.000 2.457 98 H HA 0.329 4.880 4.556 -0.009 0.000 0.335 98 H C -0.857 174.498 175.328 0.046 0.000 1.115 98 H CA -1.284 54.779 56.048 0.025 0.000 1.219 98 H CB 0.641 30.433 29.762 0.050 0.000 1.471 98 H HN 0.178 nan 8.280 nan 0.000 0.491 99 F N 5.774 125.756 119.950 0.054 0.000 2.495 99 F HA 0.194 4.716 4.527 -0.008 0.000 0.365 99 F C -1.787 174.041 175.800 0.047 0.000 1.090 99 F CA -1.199 56.815 58.000 0.022 0.000 1.235 99 F CB 0.726 39.725 39.000 -0.001 0.000 1.119 99 F HN 0.363 nan 8.300 nan 0.000 0.562 100 P HA 0.263 nan 4.420 nan 0.000 0.284 100 P C -1.092 176.032 177.300 -0.292 0.000 1.258 100 P CA -0.681 61.964 63.100 -0.758 0.000 0.824 100 P CB 0.961 32.267 31.700 -0.657 0.000 1.038 101 R N 0.657 121.005 120.500 -0.254 0.000 2.505 101 R HA 0.154 4.489 4.340 -0.009 0.000 0.274 101 R C 0.565 176.815 176.300 -0.082 0.000 0.955 101 R CA 1.021 57.056 56.100 -0.108 0.000 1.109 101 R CB -0.381 29.860 30.300 -0.099 0.000 0.890 101 R HN 0.629 nan 8.270 nan 0.000 0.415 102 T N -0.285 114.227 114.554 -0.070 0.000 2.903 102 T HA 0.591 4.935 4.350 -0.009 0.000 0.299 102 T C -0.717 173.926 174.700 -0.095 0.000 1.093 102 T CA -0.869 61.226 62.100 -0.007 0.000 1.002 102 T CB 1.171 70.054 68.868 0.026 0.000 1.127 102 T HN 0.251 nan 8.240 nan 0.000 0.488 103 F N 0.622 120.603 119.950 0.052 0.000 2.492 103 F HA 0.691 5.214 4.527 -0.007 0.000 0.327 103 F C 1.261 177.125 175.800 0.107 0.000 1.079 103 F CA -0.408 57.652 58.000 0.101 0.000 0.967 103 F CB 1.748 40.754 39.000 0.009 0.000 1.169 103 F HN 1.036 nan 8.300 nan 0.000 0.472 104 G N 0.422 109.389 108.800 0.279 0.000 2.636 104 G HA2 0.351 4.306 3.960 -0.009 0.000 0.246 104 G HA3 0.351 4.306 3.960 -0.009 0.000 0.246 104 G C 0.954 176.071 174.900 0.361 0.000 1.216 104 G CA -0.178 45.069 45.100 0.246 0.000 0.854 104 G HN 0.948 nan 8.290 nan 0.000 0.572 105 G N -1.173 107.774 108.800 0.245 0.000 2.813 105 G HA2 0.494 4.448 3.960 -0.009 0.000 0.209 105 G HA3 0.494 4.448 3.960 -0.009 0.000 0.209 105 G C 0.929 175.936 174.900 0.179 0.000 1.150 105 G CA 0.870 46.106 45.100 0.227 0.000 0.785 105 G HN 1.951 nan 8.290 nan 0.000 0.535 106 G N -1.722 107.120 108.800 0.069 0.000 2.697 106 G HA2 0.162 4.117 3.960 -0.009 0.000 0.686 106 G HA3 0.162 4.117 3.960 -0.009 0.000 0.686 106 G C -0.655 174.184 174.900 -0.101 0.000 1.179 106 G CA -0.400 44.503 45.100 -0.329 0.000 0.765 106 G HN 0.521 nan 8.290 nan 0.000 0.649 107 T N 1.837 116.361 114.554 -0.051 0.000 2.840 107 T HA 0.540 4.885 4.350 -0.009 0.000 0.287 107 T C 0.075 174.826 174.700 0.087 0.000 0.991 107 T CA -0.565 61.572 62.100 0.062 0.000 0.964 107 T CB 1.575 70.525 68.868 0.138 0.000 0.954 107 T HN 0.734 nan 8.240 nan 0.000 0.438 108 K N 3.803 124.242 120.400 0.066 0.000 2.285 108 K HA 0.412 4.727 4.320 -0.009 0.000 0.286 108 K C -0.862 175.822 176.600 0.141 0.000 1.072 108 K CA -0.660 55.685 56.287 0.097 0.000 0.913 108 K CB 0.098 32.637 32.500 0.064 0.000 1.067 108 K HN 0.560 nan 8.250 nan 0.000 0.479 109 L N 4.715 126.068 121.223 0.216 0.000 2.264 109 L HA 0.368 4.702 4.340 -0.009 0.000 0.289 109 L C -0.314 176.658 176.870 0.171 0.000 1.044 109 L CA -0.209 54.740 54.840 0.182 0.000 0.807 109 L CB 0.620 42.810 42.059 0.219 0.000 1.192 109 L HN 0.849 nan 8.230 nan 0.000 0.425 110 E N 5.361 125.654 120.200 0.155 0.000 2.227 110 E HA 0.446 4.791 4.350 -0.009 0.000 0.268 110 E C -1.173 175.513 176.600 0.143 0.000 0.907 110 E CA -0.996 55.512 56.400 0.180 0.000 0.786 110 E CB 1.977 31.853 29.700 0.293 0.000 1.191 110 E HN 0.336 nan 8.360 nan 0.000 0.411 111 I N 2.444 123.072 120.570 0.097 0.000 2.371 111 I HA 0.182 4.347 4.170 -0.009 0.000 0.290 111 I C 0.365 176.472 176.117 -0.017 0.000 1.028 111 I CA -0.550 60.764 61.300 0.024 0.000 1.345 111 I CB 0.711 38.689 38.000 -0.037 0.000 1.407 111 I HN 0.650 nan 8.210 nan 0.000 0.501 112 K N 6.677 127.075 120.400 -0.003 0.000 2.350 112 K HA 0.286 4.601 4.320 -0.009 0.000 0.279 112 K C 0.108 176.530 176.600 -0.295 0.000 1.027 112 K CA -0.087 56.168 56.287 -0.053 0.000 0.969 112 K CB 0.859 33.395 32.500 0.060 0.000 0.954 112 K HN 0.658 nan 8.250 nan 0.000 0.474 113 R N 0.951 121.068 120.500 -0.638 0.000 2.846 113 R HA 0.691 5.026 4.340 -0.009 0.000 0.263 113 R C -1.288 174.891 176.300 -0.201 0.000 1.080 113 R CA -1.169 54.669 56.100 -0.435 0.000 0.961 113 R CB 0.843 30.845 30.300 -0.497 0.000 1.231 113 R HN 0.458 nan 8.270 nan 0.000 0.465 114 A N 1.114 123.895 122.820 -0.064 0.000 2.425 114 A HA 0.205 4.519 4.320 -0.009 0.000 0.249 114 A C -0.556 177.137 177.584 0.180 0.000 1.084 114 A CA -0.313 51.762 52.037 0.063 0.000 0.781 114 A CB -0.119 18.907 19.000 0.043 0.000 1.019 114 A HN 0.691 nan 8.150 nan 0.000 0.490 115 D N 0.402 120.953 120.400 0.251 0.000 2.601 115 D HA 0.323 4.957 4.640 -0.009 0.000 0.229 115 D C 0.208 176.677 176.300 0.281 0.000 1.140 115 D CA 1.989 56.175 54.000 0.311 0.000 0.862 115 D CB 0.409 41.332 40.800 0.206 0.000 1.192 115 D HN 0.818 nan 8.370 nan 0.000 0.480 116 A N 0.880 123.920 122.820 0.367 0.000 2.488 116 A HA 0.682 4.997 4.320 -0.009 0.000 0.298 116 A C -0.691 177.063 177.584 0.283 0.000 1.044 116 A CA -0.549 51.652 52.037 0.274 0.000 0.693 116 A CB 1.610 20.751 19.000 0.235 0.000 1.272 116 A HN 0.549 nan 8.150 nan 0.000 0.402 117 A N 3.359 126.283 122.820 0.174 0.000 2.327 117 A HA 0.813 5.128 4.320 -0.009 0.000 0.283 117 A C -2.386 175.216 177.584 0.031 0.000 1.127 117 A CA -1.565 50.523 52.037 0.085 0.000 0.810 117 A CB -0.100 18.948 19.000 0.081 0.000 1.066 117 A HN 0.590 nan 8.150 nan 0.000 0.492 118 P HA 0.191 nan 4.420 nan 0.000 0.275 118 P C -0.492 176.810 177.300 0.004 0.000 1.228 118 P CA 0.092 63.179 63.100 -0.022 0.000 0.786 118 P CB 0.655 32.186 31.700 -0.283 0.000 0.927 119 T N 2.175 116.763 114.554 0.057 0.000 2.728 119 T HA 0.282 4.627 4.350 -0.009 0.000 0.296 119 T C 0.162 174.893 174.700 0.052 0.000 0.940 119 T CA -0.266 61.862 62.100 0.046 0.000 1.013 119 T CB 0.204 69.109 68.868 0.061 0.000 0.912 119 T HN 0.090 nan 8.240 nan 0.000 0.484 120 V N 4.049 123.973 119.914 0.017 0.000 2.398 120 V HA 0.529 4.644 4.120 -0.009 0.000 0.286 120 V C 0.036 176.143 176.094 0.022 0.000 1.026 120 V CA -0.647 61.658 62.300 0.008 0.000 0.868 120 V CB 1.589 33.375 31.823 -0.063 0.000 0.982 120 V HN 0.955 nan 8.190 nan 0.000 0.443 121 S N 5.412 121.163 115.700 0.085 0.000 2.526 121 S HA 0.733 5.197 4.470 -0.009 0.000 0.293 121 S C -0.595 173.946 174.600 -0.099 0.000 1.092 121 S CA -0.487 57.711 58.200 -0.004 0.000 0.980 121 S CB 2.206 65.489 63.200 0.138 0.000 1.048 121 S HN 0.662 nan 8.310 nan 0.000 0.483 122 I N 2.172 122.555 120.570 -0.312 0.000 2.530 122 I HA 0.674 4.839 4.170 -0.009 0.000 0.297 122 I C -1.910 173.916 176.117 -0.486 0.000 1.011 122 I CA -1.100 60.107 61.300 -0.156 0.000 1.107 122 I CB 1.056 39.103 38.000 0.079 0.000 1.285 122 I HN 0.591 nan 8.210 nan 0.000 0.436 123 F N 6.769 126.779 119.950 0.100 0.000 2.562 123 F HA 0.513 5.038 4.527 -0.003 0.000 0.319 123 F C -2.350 173.384 175.800 -0.111 0.000 1.154 123 F CA -1.968 56.011 58.000 -0.036 0.000 0.931 123 F CB 1.489 40.460 39.000 -0.048 0.000 1.198 123 F HN 0.243 nan 8.300 nan 0.000 0.444 124 P HA 0.208 nan 4.420 nan 0.000 0.274 124 P C -2.566 174.598 177.300 -0.226 0.000 1.237 124 P CA -1.241 61.561 63.100 -0.498 0.000 0.793 124 P CB 0.045 31.195 31.700 -0.917 0.000 0.977 125 P HA -0.016 nan 4.420 nan 0.000 0.264 125 P C 0.033 177.215 177.300 -0.198 0.000 1.183 125 P CA 0.262 63.181 63.100 -0.303 0.000 0.763 125 P CB 0.024 31.395 31.700 -0.549 0.000 0.807 126 S N 1.024 116.643 115.700 -0.134 0.000 2.579 126 S HA 0.050 4.514 4.470 -0.009 0.000 0.275 126 S C 1.573 176.125 174.600 -0.080 0.000 1.345 126 S CA 0.288 58.436 58.200 -0.086 0.000 1.031 126 S CB 0.549 63.710 63.200 -0.065 0.000 0.892 126 S HN 0.484 nan 8.310 nan 0.000 0.529 127 S N 1.444 117.115 115.700 -0.048 0.000 2.428 127 S HA -0.118 4.346 4.470 -0.009 0.000 0.230 127 S C 1.406 175.988 174.600 -0.029 0.000 1.014 127 S CA 1.154 59.336 58.200 -0.030 0.000 0.957 127 S CB -0.753 62.440 63.200 -0.012 0.000 0.784 127 S HN 0.833 nan 8.310 nan 0.000 0.499 128 E N 0.782 120.962 120.200 -0.033 0.000 2.077 128 E HA -0.190 4.155 4.350 -0.009 0.000 0.193 128 E C 2.298 178.874 176.600 -0.039 0.000 0.989 128 E CA 1.288 57.670 56.400 -0.030 0.000 0.800 128 E CB -0.250 29.433 29.700 -0.029 0.000 0.746 128 E HN 0.701 nan 8.360 nan 0.000 0.452 129 Q N 0.740 120.506 119.800 -0.057 0.000 2.119 129 Q HA -0.153 4.182 4.340 -0.009 0.000 0.201 129 Q C 2.196 178.157 176.000 -0.066 0.000 0.972 129 Q CA 0.882 56.644 55.803 -0.068 0.000 0.847 129 Q CB 0.050 28.730 28.738 -0.097 0.000 0.903 129 Q HN 0.301 nan 8.270 nan 0.000 0.433 130 L N 0.345 121.529 121.223 -0.066 0.000 2.083 130 L HA -0.156 4.178 4.340 -0.009 0.000 0.209 130 L C 2.740 179.602 176.870 -0.014 0.000 1.083 130 L CA 1.632 56.447 54.840 -0.041 0.000 0.752 130 L CB -0.855 41.195 42.059 -0.015 0.000 0.899 130 L HN 0.398 nan 8.230 nan 0.000 0.433 131 T N -3.186 111.361 114.554 -0.013 0.000 2.996 131 T HA -0.137 4.208 4.350 -0.009 0.000 0.271 131 T C 1.604 176.299 174.700 -0.009 0.000 1.126 131 T CA 1.275 63.372 62.100 -0.006 0.000 1.103 131 T CB -0.346 68.519 68.868 -0.006 0.000 0.870 131 T HN 0.426 nan 8.240 nan 0.000 0.528 132 S N -0.433 115.257 115.700 -0.018 0.000 2.568 132 S HA 0.511 4.976 4.470 -0.009 0.000 0.232 132 S C 1.510 176.100 174.600 -0.016 0.000 0.975 132 S CA 0.168 58.358 58.200 -0.017 0.000 0.949 132 S CB -0.330 62.857 63.200 -0.021 0.000 0.829 132 S HN 1.316 nan 8.310 nan 0.000 0.479 133 G N -0.196 108.596 108.800 -0.013 0.000 2.182 133 G HA2 0.050 4.004 3.960 -0.009 0.000 0.248 133 G HA3 0.050 4.004 3.960 -0.009 0.000 0.248 133 G C 0.231 175.121 174.900 -0.017 0.000 1.042 133 G CA -0.266 44.831 45.100 -0.005 0.000 0.775 133 G HN 1.256 nan 8.290 nan 0.000 0.501 134 G N -1.455 107.320 108.800 -0.041 0.000 2.612 134 G HA2 0.928 4.883 3.960 -0.009 0.000 0.298 134 G HA3 0.928 4.883 3.960 -0.009 0.000 0.298 134 G C -0.561 174.264 174.900 -0.126 0.000 1.336 134 G CA -0.065 44.995 45.100 -0.067 0.000 0.953 134 G HN 1.729 nan 8.290 nan 0.000 0.482 135 A N 0.849 123.567 122.820 -0.170 0.000 2.569 135 A HA 0.712 5.027 4.320 -0.009 0.000 0.282 135 A C -0.247 177.147 177.584 -0.317 0.000 1.165 135 A CA -0.448 51.389 52.037 -0.332 0.000 0.747 135 A CB 1.063 19.762 19.000 -0.501 0.000 1.215 135 A HN 0.702 nan 8.150 nan 0.000 0.431 136 S N 1.135 116.665 115.700 -0.282 0.000 2.429 136 S HA 0.518 4.982 4.470 -0.009 0.000 0.302 136 S C 0.045 174.493 174.600 -0.255 0.000 1.115 136 S CA -0.427 57.625 58.200 -0.248 0.000 1.095 136 S CB 1.217 64.311 63.200 -0.176 0.000 0.987 136 S HN 0.591 nan 8.310 nan 0.000 0.474 137 V N 4.331 124.079 119.914 -0.278 0.000 2.407 137 V HA 0.433 4.548 4.120 -0.009 0.000 0.278 137 V C -0.056 176.014 176.094 -0.040 0.000 1.037 137 V CA -0.667 61.566 62.300 -0.112 0.000 0.900 137 V CB 1.326 33.105 31.823 -0.072 0.000 0.983 137 V HN 0.627 nan 8.190 nan 0.000 0.459 138 V N 3.898 123.885 119.914 0.122 0.000 2.483 138 V HA 0.441 4.556 4.120 -0.009 0.000 0.295 138 V C -0.139 176.069 176.094 0.190 0.000 1.035 138 V CA -0.455 61.873 62.300 0.047 0.000 0.896 138 V CB 1.743 33.419 31.823 -0.244 0.000 0.986 138 V HN 1.027 nan 8.190 nan 0.000 0.447 139 c N 6.225 124.903 118.600 0.130 0.000 2.369 139 c HA 0.767 5.331 4.570 -0.009 0.000 0.322 139 c C -0.758 173.269 174.090 -0.105 0.000 1.258 139 c CA -0.663 55.689 56.329 0.038 0.000 1.487 139 c CB -0.089 42.412 42.510 -0.014 0.000 2.165 139 c HN 0.683 nan 8.230 nan 0.000 0.483 140 F N 5.322 125.389 119.950 0.195 0.000 2.450 140 F HA 0.727 5.246 4.527 -0.013 0.000 0.332 140 F C -0.055 175.776 175.800 0.052 0.000 1.093 140 F CA -0.930 57.144 58.000 0.123 0.000 1.003 140 F CB 1.403 40.502 39.000 0.166 0.000 1.151 140 F HN 0.282 nan 8.300 nan 0.000 0.474 141 L N 4.216 125.579 121.223 0.234 0.000 2.442 141 L HA 0.415 4.750 4.340 -0.009 0.000 0.261 141 L C -0.778 176.255 176.870 0.272 0.000 1.000 141 L CA -0.326 54.581 54.840 0.112 0.000 0.882 141 L CB 0.707 42.703 42.059 -0.104 0.000 1.207 141 L HN 0.439 nan 8.230 nan 0.000 0.443 142 N N 2.740 121.578 118.700 0.229 0.000 2.417 142 N HA 0.403 5.138 4.740 -0.009 0.000 0.300 142 N C -0.253 175.378 175.510 0.202 0.000 1.102 142 N CA -0.576 52.587 53.050 0.189 0.000 0.886 142 N CB 1.477 40.015 38.487 0.085 0.000 1.203 142 N HN 0.406 nan 8.380 nan 0.000 0.496 143 N N 0.656 119.414 118.700 0.097 0.000 2.708 143 N HA -0.199 4.536 4.740 -0.009 0.000 0.255 143 N C -1.051 174.546 175.510 0.144 0.000 1.046 143 N CA 0.697 53.776 53.050 0.049 0.000 0.715 143 N CB -1.423 37.092 38.487 0.048 0.000 0.895 143 N HN 0.464 nan 8.380 nan 0.000 0.545 144 F N -1.172 118.838 119.950 0.100 0.000 2.575 144 F HA 0.836 5.357 4.527 -0.010 0.000 0.330 144 F C -0.343 175.655 175.800 0.330 0.000 1.056 144 F CA -1.282 56.772 58.000 0.089 0.000 0.964 144 F CB 1.276 40.170 39.000 -0.177 0.000 1.258 144 F HN 0.029 nan 8.300 nan 0.000 0.484 145 Y N 1.234 121.813 120.300 0.466 0.000 2.474 145 Y HA 0.479 5.023 4.550 -0.009 0.000 0.326 145 Y C -2.982 173.228 175.900 0.517 0.000 1.160 145 Y CA -2.332 56.043 58.100 0.459 0.000 1.056 145 Y CB 2.286 40.900 38.460 0.258 0.000 1.330 145 Y HN 0.448 nan 8.280 nan 0.000 0.447 146 P HA 0.097 nan 4.420 nan 0.000 0.272 146 P C 0.127 177.440 177.300 0.022 0.000 1.254 146 P CA -0.075 62.568 63.100 -0.762 0.000 0.795 146 P CB 0.862 32.275 31.700 -0.479 0.000 1.022 147 K N -0.062 120.232 120.400 -0.176 0.000 2.283 147 K HA -0.079 4.236 4.320 -0.009 0.000 0.202 147 K C -0.266 176.483 176.600 0.249 0.000 1.048 147 K CA 0.835 57.044 56.287 -0.129 0.000 0.948 147 K CB -0.252 31.830 32.500 -0.696 0.000 0.742 147 K HN 0.456 nan 8.250 nan 0.000 0.458 148 D N 1.655 122.121 120.400 0.111 0.000 2.342 148 D HA 0.038 4.673 4.640 -0.009 0.000 0.260 148 D C -0.263 176.170 176.300 0.222 0.000 1.278 148 D CA 0.515 54.574 54.000 0.099 0.000 0.910 148 D CB 0.597 41.381 40.800 -0.026 0.000 1.079 148 D HN 0.216 nan 8.370 nan 0.000 0.496 149 I N 1.787 122.522 120.570 0.274 0.000 2.656 149 I HA 0.225 4.390 4.170 -0.009 0.000 0.292 149 I C -1.383 174.811 176.117 0.127 0.000 1.144 149 I CA -0.841 60.554 61.300 0.158 0.000 1.038 149 I CB 2.351 40.285 38.000 -0.110 0.000 1.244 149 I HN 0.020 nan 8.210 nan 0.000 0.420 150 N N 5.225 123.950 118.700 0.042 0.000 2.372 150 N HA 0.581 5.315 4.740 -0.009 0.000 0.291 150 N C -1.908 173.583 175.510 -0.033 0.000 1.024 150 N CA -0.366 52.704 53.050 0.034 0.000 0.873 150 N CB 2.178 40.679 38.487 0.024 0.000 1.206 150 N HN 0.338 nan 8.380 nan 0.000 0.486 151 V N 3.344 123.243 119.914 -0.025 0.000 2.487 151 V HA 0.502 4.617 4.120 -0.009 0.000 0.298 151 V C -1.053 174.997 176.094 -0.073 0.000 1.028 151 V CA -0.601 61.638 62.300 -0.102 0.000 0.860 151 V CB 1.222 32.954 31.823 -0.150 0.000 0.991 151 V HN 0.677 nan 8.190 nan 0.000 0.427 152 K N 5.404 125.718 120.400 -0.144 0.000 2.244 152 K HA 0.474 4.788 4.320 -0.009 0.000 0.260 152 K C -1.353 175.117 176.600 -0.217 0.000 0.951 152 K CA -0.140 56.099 56.287 -0.081 0.000 0.826 152 K CB 1.481 33.950 32.500 -0.052 0.000 1.108 152 K HN 0.561 nan 8.250 nan 0.000 0.433 153 W N 2.494 123.784 121.300 -0.015 0.000 2.272 153 W HA 0.288 4.943 4.660 -0.008 0.000 0.318 153 W C 0.009 176.506 176.519 -0.036 0.000 1.255 153 W CA -0.222 57.114 57.345 -0.015 0.000 1.200 153 W CB 0.871 30.333 29.460 0.005 0.000 1.170 153 W HN 0.217 nan 8.180 nan 0.000 0.549 154 K N 4.337 124.827 120.400 0.151 0.000 2.502 154 K HA 0.469 4.783 4.320 -0.009 0.000 0.254 154 K C -0.977 175.611 176.600 -0.020 0.000 0.947 154 K CA -0.682 55.624 56.287 0.032 0.000 0.834 154 K CB 1.612 34.085 32.500 -0.046 0.000 1.112 154 K HN 0.310 nan 8.250 nan 0.000 0.427 155 I N 2.846 123.351 120.570 -0.107 0.000 2.321 155 I HA 0.096 4.261 4.170 -0.009 0.000 0.291 155 I C -0.217 175.694 176.117 -0.342 0.000 0.998 155 I CA -0.482 60.612 61.300 -0.343 0.000 1.227 155 I CB 1.148 38.873 38.000 -0.460 0.000 1.368 155 I HN 0.631 nan 8.210 nan 0.000 0.466 156 D N 5.896 126.086 120.400 -0.351 0.000 2.692 156 D HA -0.214 4.421 4.640 -0.009 0.000 0.233 156 D C 1.186 177.409 176.300 -0.127 0.000 1.172 156 D CA 1.618 55.501 54.000 -0.195 0.000 0.636 156 D CB -0.733 40.016 40.800 -0.086 0.000 1.028 156 D HN 1.154 nan 8.370 nan 0.000 0.419 157 G N -1.257 107.468 108.800 -0.125 0.000 2.225 157 G HA2 -0.312 3.642 3.960 -0.009 0.000 0.254 157 G HA3 -0.312 3.642 3.960 -0.009 0.000 0.254 157 G C 0.462 175.322 174.900 -0.067 0.000 0.988 157 G CA 0.414 45.465 45.100 -0.083 0.000 0.625 157 G HN 0.578 nan 8.290 nan 0.000 0.527 158 S N 0.899 116.551 115.700 -0.080 0.000 2.410 158 S HA 0.463 4.928 4.470 -0.009 0.000 0.304 158 S C 0.242 174.820 174.600 -0.036 0.000 1.095 158 S CA -0.346 57.821 58.200 -0.056 0.000 1.089 158 S CB 1.216 64.379 63.200 -0.062 0.000 0.968 158 S HN 0.481 nan 8.310 nan 0.000 0.480 159 E N 2.422 122.615 120.200 -0.012 0.000 2.529 159 E HA -0.024 4.321 4.350 -0.009 0.000 0.259 159 E C 0.010 176.629 176.600 0.032 0.000 0.966 159 E CA 0.276 56.687 56.400 0.018 0.000 0.937 159 E CB 0.422 30.132 29.700 0.016 0.000 0.923 159 E HN 0.364 nan 8.360 nan 0.000 0.468 160 R N 3.116 123.662 120.500 0.077 0.000 2.483 160 R HA 0.143 4.478 4.340 -0.009 0.000 0.303 160 R C -0.435 175.922 176.300 0.096 0.000 0.987 160 R CA -0.202 55.938 56.100 0.068 0.000 0.881 160 R CB 0.968 31.300 30.300 0.055 0.000 1.177 160 R HN 0.514 nan 8.270 nan 0.000 0.451 161 Q N 1.207 121.044 119.800 0.063 0.000 2.349 161 Q HA 0.248 4.583 4.340 -0.009 0.000 0.209 161 Q C 0.054 176.077 176.000 0.038 0.000 0.920 161 Q CA 0.262 56.105 55.803 0.068 0.000 0.901 161 Q CB 0.270 29.043 28.738 0.058 0.000 1.021 161 Q HN 0.477 nan 8.270 nan 0.000 0.519 162 N N 0.589 119.300 118.700 0.019 0.000 2.468 162 N HA 0.107 4.842 4.740 -0.009 0.000 0.265 162 N C 0.519 176.010 175.510 -0.032 0.000 1.199 162 N CA 1.428 54.478 53.050 0.000 0.000 0.928 162 N CB 0.763 39.252 38.487 0.004 0.000 1.059 162 N HN 0.449 nan 8.380 nan 0.000 0.467 163 G N 1.782 110.558 108.800 -0.041 0.000 2.175 163 G HA2 -0.237 3.718 3.960 -0.009 0.000 0.244 163 G HA3 -0.237 3.718 3.960 -0.009 0.000 0.244 163 G C -0.046 174.776 174.900 -0.131 0.000 0.982 163 G CA 0.183 45.236 45.100 -0.079 0.000 0.641 163 G HN 0.528 nan 8.290 nan 0.000 0.527 164 V N 1.081 120.933 119.914 -0.104 0.000 2.607 164 V HA 0.689 4.804 4.120 -0.009 0.000 0.289 164 V C 0.213 176.293 176.094 -0.024 0.000 1.053 164 V CA -0.407 61.828 62.300 -0.108 0.000 0.996 164 V CB 1.635 33.457 31.823 -0.001 0.000 0.995 164 V HN 0.236 nan 8.190 nan 0.000 0.476 165 L N 4.887 126.103 121.223 -0.012 0.000 2.404 165 L HA 0.550 4.884 4.340 -0.009 0.000 0.272 165 L C -0.285 176.633 176.870 0.080 0.000 0.980 165 L CA -0.259 54.602 54.840 0.037 0.000 0.836 165 L CB 1.589 43.654 42.059 0.011 0.000 1.238 165 L HN 0.559 nan 8.230 nan 0.000 0.408 166 N N 1.301 120.081 118.700 0.133 0.000 2.466 166 N HA 0.744 5.479 4.740 -0.009 0.000 0.294 166 N C -0.894 174.738 175.510 0.203 0.000 1.129 166 N CA -0.342 52.807 53.050 0.165 0.000 0.931 166 N CB 2.060 40.697 38.487 0.250 0.000 1.193 166 N HN 0.448 nan 8.380 nan 0.000 0.500 167 S N 0.337 116.132 115.700 0.158 0.000 2.535 167 S HA 0.636 5.100 4.470 -0.009 0.000 0.272 167 S C -2.148 172.551 174.600 0.164 0.000 1.149 167 S CA -0.665 57.680 58.200 0.242 0.000 0.888 167 S CB 0.288 63.585 63.200 0.163 0.000 1.110 167 S HN 0.433 nan 8.310 nan 0.000 0.463 168 W N 2.265 123.646 121.300 0.135 0.000 2.819 168 W HA 0.525 5.179 4.660 -0.009 0.000 0.337 168 W C 0.456 177.057 176.519 0.136 0.000 1.077 168 W CA -0.492 56.947 57.345 0.156 0.000 1.226 168 W CB 1.567 31.112 29.460 0.142 0.000 1.419 168 W HN 0.740 nan 8.180 nan 0.000 0.502 169 T N -1.288 113.470 114.554 0.340 0.000 2.849 169 T HA 0.284 4.629 4.350 -0.009 0.000 0.284 169 T C 0.128 175.000 174.700 0.287 0.000 1.004 169 T CA -0.830 61.411 62.100 0.236 0.000 1.021 169 T CB 0.896 69.839 68.868 0.125 0.000 1.013 169 T HN 0.277 nan 8.240 nan 0.000 0.527 170 D N 0.795 121.302 120.400 0.177 0.000 2.362 170 D HA 0.038 4.673 4.640 -0.009 0.000 0.238 170 D C 0.465 176.776 176.300 0.018 0.000 1.212 170 D CA -0.058 54.031 54.000 0.149 0.000 0.902 170 D CB 0.371 41.217 40.800 0.077 0.000 1.180 170 D HN 0.705 nan 8.370 nan 0.000 0.445 171 Q N 0.911 120.632 119.800 -0.132 0.000 2.263 171 Q HA -0.068 4.267 4.340 -0.009 0.000 0.289 171 Q C -0.638 175.205 176.000 -0.261 0.000 1.061 171 Q CA 0.031 55.512 55.803 -0.536 0.000 0.927 171 Q CB 0.400 28.835 28.738 -0.506 0.000 1.154 171 Q HN 0.280 nan 8.270 nan 0.000 0.378 172 D N 1.513 121.755 120.400 -0.264 0.000 2.425 172 D HA -0.035 4.599 4.640 -0.009 0.000 0.247 172 D C 0.791 177.020 176.300 -0.118 0.000 1.147 172 D CA 0.460 54.373 54.000 -0.145 0.000 0.879 172 D CB 0.854 41.578 40.800 -0.127 0.000 1.179 172 D HN 0.601 nan 8.370 nan 0.000 0.456 173 S N 2.718 118.374 115.700 -0.074 0.000 2.515 173 S HA -0.082 4.383 4.470 -0.009 0.000 0.231 173 S C 1.433 176.002 174.600 -0.053 0.000 0.987 173 S CA 0.511 58.678 58.200 -0.055 0.000 0.936 173 S CB 0.080 63.262 63.200 -0.030 0.000 0.766 173 S HN 0.439 nan 8.310 nan 0.000 0.528 174 K N 1.215 121.581 120.400 -0.057 0.000 2.202 174 K HA 0.079 4.394 4.320 -0.009 0.000 0.201 174 K C 0.925 177.490 176.600 -0.059 0.000 1.051 174 K CA 1.151 57.409 56.287 -0.049 0.000 0.977 174 K CB 0.183 32.660 32.500 -0.039 0.000 0.792 174 K HN 0.587 nan 8.250 nan 0.000 0.469 175 D N -2.059 118.296 120.400 -0.075 0.000 2.500 175 D HA 0.119 4.754 4.640 -0.009 0.000 0.217 175 D C -0.201 176.027 176.300 -0.120 0.000 1.159 175 D CA -0.132 53.820 54.000 -0.079 0.000 0.828 175 D CB 0.659 41.424 40.800 -0.059 0.000 1.039 175 D HN -0.146 nan 8.370 nan 0.000 0.512 176 S N -0.699 114.911 115.700 -0.150 0.000 3.380 176 S HA -0.203 4.262 4.470 -0.009 0.000 0.300 176 S C 0.662 175.114 174.600 -0.246 0.000 1.255 176 S CA 1.135 59.205 58.200 -0.218 0.000 0.963 176 S CB -2.536 60.515 63.200 -0.248 0.000 1.106 176 S HN 0.835 nan 8.310 nan 0.000 0.629 177 T N -1.236 113.203 114.554 -0.191 0.000 2.824 177 T HA 0.699 5.044 4.350 -0.009 0.000 0.277 177 T C -0.133 174.334 174.700 -0.388 0.000 0.975 177 T CA -0.507 61.510 62.100 -0.139 0.000 0.966 177 T CB 0.769 69.601 68.868 -0.060 0.000 1.054 177 T HN 0.179 nan 8.240 nan 0.000 0.533 178 Y N -0.828 119.299 120.300 -0.287 0.000 2.528 178 Y HA 0.650 5.194 4.550 -0.010 0.000 0.335 178 Y C 0.570 176.044 175.900 -0.710 0.000 1.093 178 Y CA -0.803 57.030 58.100 -0.445 0.000 1.134 178 Y CB 2.517 40.665 38.460 -0.519 0.000 1.253 178 Y HN 0.747 nan 8.280 nan 0.000 0.478 179 S N 2.393 117.998 115.700 -0.159 0.000 2.569 179 S HA 0.784 5.248 4.470 -0.009 0.000 0.280 179 S C -1.170 173.463 174.600 0.055 0.000 1.111 179 S CA -0.939 57.243 58.200 -0.030 0.000 0.887 179 S CB 1.670 64.880 63.200 0.017 0.000 1.095 179 S HN 0.620 nan 8.310 nan 0.000 0.476 180 M N 0.759 120.413 119.600 0.090 0.000 2.470 180 M HA 0.750 5.224 4.480 -0.009 0.000 0.285 180 M C -1.173 175.136 176.300 0.015 0.000 1.213 180 M CA -0.580 54.618 55.300 -0.169 0.000 0.901 180 M CB 2.168 34.281 32.600 -0.813 0.000 1.718 180 M HN 0.530 nan 8.290 nan 0.000 0.469 181 S N 1.394 117.117 115.700 0.038 0.000 2.501 181 S HA 0.786 5.251 4.470 -0.009 0.000 0.301 181 S C -0.704 173.914 174.600 0.030 0.000 1.096 181 S CA -0.690 57.575 58.200 0.110 0.000 1.063 181 S CB 1.843 65.158 63.200 0.192 0.000 1.042 181 S HN 0.803 nan 8.310 nan 0.000 0.494 182 S N 1.286 117.028 115.700 0.071 0.000 2.647 182 S HA 0.638 5.102 4.470 -0.009 0.000 0.300 182 S C -1.160 173.596 174.600 0.261 0.000 1.129 182 S CA -0.452 57.873 58.200 0.208 0.000 1.029 182 S CB 1.010 64.402 63.200 0.320 0.000 1.007 182 S HN 0.798 nan 8.310 nan 0.000 0.484 183 T N 5.220 119.822 114.554 0.080 0.000 2.815 183 T HA 0.408 4.752 4.350 -0.009 0.000 0.289 183 T C -0.994 173.507 174.700 -0.332 0.000 1.000 183 T CA -0.381 61.657 62.100 -0.103 0.000 0.958 183 T CB 0.934 69.748 68.868 -0.090 0.000 0.944 183 T HN 0.493 nan 8.240 nan 0.000 0.442 184 L N 4.479 125.277 121.223 -0.708 0.000 2.255 184 L HA 0.524 4.858 4.340 -0.009 0.000 0.289 184 L C -0.154 176.446 176.870 -0.451 0.000 1.046 184 L CA 0.195 54.567 54.840 -0.780 0.000 0.816 184 L CB 0.670 41.903 42.059 -1.376 0.000 1.197 184 L HN 0.541 nan 8.230 nan 0.000 0.427 185 T N 6.685 121.068 114.554 -0.284 0.000 2.758 185 T HA 0.662 5.006 4.350 -0.009 0.000 0.285 185 T C -0.198 174.422 174.700 -0.133 0.000 0.981 185 T CA -0.272 61.713 62.100 -0.192 0.000 0.965 185 T CB 0.668 69.454 68.868 -0.136 0.000 0.927 185 T HN 0.434 nan 8.240 nan 0.000 0.448 186 L N 1.803 122.965 121.223 -0.102 0.000 2.279 186 L HA 0.691 5.026 4.340 -0.009 0.000 0.262 186 L C 0.996 177.862 176.870 -0.006 0.000 1.019 186 L CA -1.373 53.456 54.840 -0.018 0.000 0.823 186 L CB 1.552 43.650 42.059 0.066 0.000 1.358 186 L HN 0.590 nan 8.230 nan 0.000 0.432 187 T N -2.751 111.822 114.554 0.032 0.000 2.813 187 T HA 0.116 4.460 4.350 -0.009 0.000 0.297 187 T C 0.937 175.679 174.700 0.071 0.000 1.036 187 T CA -0.289 61.831 62.100 0.033 0.000 1.044 187 T CB 1.039 69.929 68.868 0.037 0.000 0.993 187 T HN 0.716 nan 8.240 nan 0.000 0.535 188 K N 0.586 121.021 120.400 0.060 0.000 2.032 188 K HA -0.213 4.102 4.320 -0.009 0.000 0.209 188 K C 1.838 178.531 176.600 0.155 0.000 1.048 188 K CA 2.408 58.762 56.287 0.111 0.000 0.927 188 K CB -0.699 31.843 32.500 0.069 0.000 0.712 188 K HN 0.890 nan 8.250 nan 0.000 0.441 189 D N 0.562 121.021 120.400 0.098 0.000 2.133 189 D HA -0.217 4.418 4.640 -0.009 0.000 0.195 189 D C 1.827 178.184 176.300 0.095 0.000 0.997 189 D CA 1.639 55.686 54.000 0.079 0.000 0.840 189 D CB 0.001 40.830 40.800 0.048 0.000 0.947 189 D HN 0.329 nan 8.370 nan 0.000 0.452 190 E N -1.809 118.468 120.200 0.129 0.000 2.216 190 E HA -0.166 4.178 4.350 -0.009 0.000 0.192 190 E C 1.686 178.465 176.600 0.298 0.000 0.988 190 E CA 0.220 56.725 56.400 0.176 0.000 0.834 190 E CB -0.170 29.639 29.700 0.182 0.000 0.772 190 E HN 0.457 nan 8.360 nan 0.000 0.479 191 Y N 2.338 122.735 120.300 0.162 0.000 2.128 191 Y HA -0.243 4.303 4.550 -0.005 0.000 0.284 191 Y C 1.995 178.045 175.900 0.249 0.000 1.154 191 Y CA 1.778 60.004 58.100 0.210 0.000 1.149 191 Y CB -0.164 38.335 38.460 0.065 0.000 0.976 191 Y HN -0.019 nan 8.280 nan 0.000 0.505 192 E N 0.572 120.825 120.200 0.088 0.000 2.169 192 E HA -0.264 4.081 4.350 -0.009 0.000 0.202 192 E C 2.069 178.631 176.600 -0.063 0.000 1.016 192 E CA 1.804 58.199 56.400 -0.009 0.000 0.817 192 E CB -0.470 29.255 29.700 0.042 0.000 0.736 192 E HN 0.553 nan 8.360 nan 0.000 0.462 193 R N -0.131 120.320 120.500 -0.083 0.000 2.319 193 R HA 0.070 4.405 4.340 -0.009 0.000 0.204 193 R C 0.458 176.463 176.300 -0.491 0.000 0.954 193 R CA 0.240 56.181 56.100 -0.264 0.000 1.066 193 R CB 0.189 30.287 30.300 -0.337 0.000 0.991 193 R HN 0.226 nan 8.270 nan 0.000 0.486 194 H N -2.065 116.965 119.070 -0.067 0.000 2.894 194 H HA 0.143 4.693 4.556 -0.009 0.000 0.368 194 H C -0.046 175.166 175.328 -0.194 0.000 1.181 194 H CA -0.745 55.207 56.048 -0.159 0.000 1.146 194 H CB 1.937 31.546 29.762 -0.255 0.000 1.839 194 H HN -0.153 nan 8.280 nan 0.000 0.557 195 N N -0.303 118.326 118.700 -0.117 0.000 2.545 195 N HA -0.056 4.679 4.740 -0.009 0.000 0.190 195 N C -0.201 175.195 175.510 -0.189 0.000 1.043 195 N CA 0.325 53.316 53.050 -0.100 0.000 0.879 195 N CB 0.777 39.225 38.487 -0.065 0.000 1.210 195 N HN 0.302 nan 8.380 nan 0.000 0.437 196 S N -0.411 115.024 115.700 -0.441 0.000 2.478 196 S HA 0.474 4.939 4.470 -0.009 0.000 0.312 196 S C -1.843 172.304 174.600 -0.756 0.000 1.094 196 S CA -0.486 57.458 58.200 -0.427 0.000 1.081 196 S CB 0.055 63.100 63.200 -0.259 0.000 1.007 196 S HN 0.206 nan 8.310 nan 0.000 0.475 197 Y N 2.289 122.323 120.300 -0.443 0.000 2.338 197 Y HA 0.449 4.996 4.550 -0.006 0.000 0.333 197 Y C 0.330 176.024 175.900 -0.344 0.000 0.968 197 Y CA -0.647 57.197 58.100 -0.428 0.000 1.123 197 Y CB 2.340 40.350 38.460 -0.749 0.000 1.165 197 Y HN 0.467 nan 8.280 nan 0.000 0.452 198 T N 2.588 117.140 114.554 -0.002 0.000 2.848 198 T HA 0.313 4.658 4.350 -0.009 0.000 0.285 198 T C -1.268 173.226 174.700 -0.342 0.000 0.995 198 T CA -0.538 61.478 62.100 -0.139 0.000 0.970 198 T CB 1.159 69.945 68.868 -0.135 0.000 0.976 198 T HN 0.722 nan 8.240 nan 0.000 0.441 199 c N 3.952 122.229 118.600 -0.537 0.000 2.281 199 c HA 0.576 5.141 4.570 -0.009 0.000 0.325 199 c C -0.198 173.604 174.090 -0.481 0.000 1.282 199 c CA -0.403 55.394 56.329 -0.888 0.000 1.640 199 c CB -0.587 41.404 42.510 -0.864 0.000 2.288 199 c HN 0.887 nan 8.230 nan 0.000 0.507 200 E N 3.760 123.702 120.200 -0.430 0.000 2.185 200 E HA 0.554 4.899 4.350 -0.009 0.000 0.261 200 E C -0.810 175.662 176.600 -0.214 0.000 0.879 200 E CA -0.166 56.082 56.400 -0.254 0.000 0.756 200 E CB 1.870 31.458 29.700 -0.187 0.000 1.152 200 E HN 0.838 nan 8.360 nan 0.000 0.416 201 A N 3.012 125.724 122.820 -0.181 0.000 2.271 201 A HA 0.476 4.791 4.320 -0.009 0.000 0.317 201 A C -0.179 177.343 177.584 -0.103 0.000 1.245 201 A CA -0.488 51.448 52.037 -0.169 0.000 0.857 201 A CB 1.018 19.887 19.000 -0.219 0.000 1.175 201 A HN 0.431 nan 8.150 nan 0.000 0.512 202 T N 3.472 117.983 114.554 -0.071 0.000 2.749 202 T HA 0.500 4.844 4.350 -0.009 0.000 0.287 202 T C -0.595 174.133 174.700 0.047 0.000 0.970 202 T CA 0.112 62.200 62.100 -0.021 0.000 0.980 202 T CB 0.047 68.902 68.868 -0.023 0.000 0.924 202 T HN 0.684 nan 8.240 nan 0.000 0.456 203 H N 2.220 121.244 119.070 -0.076 0.000 3.038 203 H HA 0.196 4.747 4.556 -0.008 0.000 0.362 203 H C 0.756 176.069 175.328 -0.024 0.000 1.167 203 H CA -0.657 55.354 56.048 -0.062 0.000 1.197 203 H CB 1.689 31.391 29.762 -0.101 0.000 1.840 203 H HN 0.669 nan 8.280 nan 0.000 0.540 204 K N 1.288 121.477 120.400 -0.352 0.000 2.444 204 K HA -0.119 4.196 4.320 -0.009 0.000 0.200 204 K C 0.678 177.238 176.600 -0.066 0.000 1.045 204 K CA 2.167 58.332 56.287 -0.203 0.000 0.934 204 K CB -0.090 32.257 32.500 -0.255 0.000 0.756 204 K HN 0.455 nan 8.250 nan 0.000 0.477 205 T N -2.333 112.250 114.554 0.048 0.000 3.129 205 T HA 0.077 4.422 4.350 -0.009 0.000 0.251 205 T C 0.480 175.237 174.700 0.094 0.000 1.117 205 T CA -0.122 62.061 62.100 0.137 0.000 1.034 205 T CB 0.269 69.316 68.868 0.297 0.000 0.968 205 T HN 0.179 nan 8.240 nan 0.000 0.526 206 S N 0.603 116.342 115.700 0.064 0.000 2.533 206 S HA 0.423 4.888 4.470 -0.009 0.000 0.271 206 S C 0.950 175.560 174.600 0.018 0.000 1.143 206 S CA -0.071 58.151 58.200 0.038 0.000 0.891 206 S CB 1.588 64.809 63.200 0.035 0.000 1.105 206 S HN 0.322 nan 8.310 nan 0.000 0.468 207 T N 0.379 114.939 114.554 0.010 0.000 3.072 207 T HA 0.182 4.527 4.350 -0.009 0.000 0.266 207 T C 0.724 175.422 174.700 -0.004 0.000 1.127 207 T CA 0.847 62.948 62.100 0.002 0.000 1.107 207 T CB -0.502 68.367 68.868 0.002 0.000 0.910 207 T HN 1.006 nan 8.240 nan 0.000 0.513 208 S N 0.397 116.094 115.700 -0.004 0.000 2.541 208 S HA 0.672 5.137 4.470 -0.009 0.000 0.280 208 S C -3.358 171.232 174.600 -0.017 0.000 1.112 208 S CA -1.692 56.501 58.200 -0.012 0.000 0.925 208 S CB 1.790 64.982 63.200 -0.014 0.000 1.067 208 S HN -0.051 nan 8.310 nan 0.000 0.479 209 P HA 0.171 nan 4.420 nan 0.000 0.265 209 P C -0.836 176.434 177.300 -0.050 0.000 1.187 209 P CA -0.028 63.048 63.100 -0.041 0.000 0.766 209 P CB 0.080 31.748 31.700 -0.052 0.000 0.820 210 I N 2.913 123.445 120.570 -0.064 0.000 2.396 210 I HA 0.083 4.247 4.170 -0.009 0.000 0.289 210 I C 0.163 176.222 176.117 -0.097 0.000 1.056 210 I CA 0.215 61.472 61.300 -0.071 0.000 1.365 210 I CB 0.416 38.370 38.000 -0.077 0.000 1.407 210 I HN -0.007 nan 8.210 nan 0.000 0.509 211 V N 7.482 127.346 119.914 -0.084 0.000 2.417 211 V HA 0.538 4.653 4.120 -0.009 0.000 0.291 211 V C 0.018 176.056 176.094 -0.093 0.000 1.024 211 V CA -0.702 61.538 62.300 -0.099 0.000 0.861 211 V CB 1.531 33.306 31.823 -0.080 0.000 0.985 211 V HN 0.529 nan 8.190 nan 0.000 0.436 212 K N 2.706 123.033 120.400 -0.121 0.000 2.427 212 K HA 0.765 5.080 4.320 -0.009 0.000 0.252 212 K C -0.881 175.667 176.600 -0.087 0.000 0.931 212 K CA -0.408 55.825 56.287 -0.091 0.000 0.793 212 K CB 2.235 34.677 32.500 -0.097 0.000 1.211 212 K HN 0.632 nan 8.250 nan 0.000 0.426 213 S N 1.079 116.767 115.700 -0.020 0.000 2.596 213 S HA 0.684 5.149 4.470 -0.009 0.000 0.270 213 S C -0.813 173.853 174.600 0.110 0.000 1.155 213 S CA -0.511 57.673 58.200 -0.027 0.000 0.827 213 S CB 0.667 63.833 63.200 -0.057 0.000 1.130 213 S HN 0.547 nan 8.310 nan 0.000 0.467 214 F N 0.728 120.738 119.950 0.100 0.000 2.675 214 F HA 0.558 5.080 4.527 -0.008 0.000 0.315 214 F C -0.123 175.746 175.800 0.116 0.000 0.888 214 F CA -0.154 57.907 58.000 0.102 0.000 1.100 214 F CB -0.364 38.698 39.000 0.103 0.000 0.908 214 F HN 0.494 nan 8.300 nan 0.000 0.657 215 N N 2.593 121.345 118.700 0.087 0.000 3.886 215 N HA -0.159 4.576 4.740 -0.009 0.000 0.294 215 N C 0.534 176.281 175.510 0.395 0.000 2.109 215 N CA 0.746 53.906 53.050 0.183 0.000 2.630 215 N CB -0.115 38.433 38.487 0.102 0.000 0.502 215 N HN 0.519 nan 8.380 nan 0.000 0.624 216 R N 1.201 121.901 120.500 0.333 0.000 2.073 216 R HA -0.134 4.201 4.340 -0.009 0.000 0.234 216 R C 0.774 177.164 176.300 0.150 0.000 1.134 216 R CA 1.965 58.223 56.100 0.263 0.000 0.952 216 R CB -0.143 30.238 30.300 0.136 0.000 0.850 216 R HN 0.836 nan 8.270 nan 0.000 0.433 217 N N 0.000 118.758 118.700 0.097 0.000 1.763 217 N HA 0.000 4.735 4.740 -0.009 0.000 0.220 217 N CA 0.000 53.086 53.050 0.061 0.000 0.885 217 N CB 0.000 38.512 38.487 0.042 0.000 1.341 217 N HN 0.000 nan 8.380 nan 0.000 0.667