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 3nx2_1_B DATA FIRST_RESID 3 DATA SEQUENCE TFDKHDLSGF VGKHLVYTYD NGWNYEIYVK NDNTIDYRIH SGLVGNRWVK DATA SEQUENCE DQEAYIVRVG ESIYKISWTE PTGTDVSLIV NLGDSLFHGT IFFPRWVMNN DATA SEQUENCE PEPTVCFQND HIPLMNSYRE AGPAYPTEVI DEFATITFVR DCGANNESVI DATA SEQUENCE ACAASELPKN FPDN 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.773 174.700 0.122 0.000 1.109 3 T CA 0.000 62.119 62.100 0.031 0.000 1.349 3 T CB 0.000 68.950 68.868 0.136 0.000 0.612 4 F N 1.018 120.950 119.950 -0.030 0.000 2.620 4 F HA 0.871 5.440 4.527 0.071 0.000 0.320 4 F C -1.091 174.693 175.800 -0.027 0.000 1.069 4 F CA -1.640 56.345 58.000 -0.025 0.000 0.953 4 F CB 0.574 39.547 39.000 -0.045 0.000 1.322 4 F HN -0.146 nan 8.300 nan 0.000 0.479 5 D N 1.406 121.845 120.400 0.065 0.000 2.316 5 D HA 0.168 4.851 4.640 0.072 0.000 0.245 5 D C 0.616 176.961 176.300 0.075 0.000 1.171 5 D CA -0.443 53.552 54.000 -0.009 0.000 0.856 5 D CB 1.436 42.286 40.800 0.083 0.000 1.090 5 D HN 0.781 nan 8.370 nan 0.000 0.476 6 K N 3.309 123.610 120.400 -0.165 0.000 2.432 6 K HA -0.077 4.286 4.320 0.072 0.000 0.196 6 K C 0.577 177.084 176.600 -0.156 0.000 1.038 6 K CA 0.763 56.987 56.287 -0.105 0.000 0.986 6 K CB 0.053 32.374 32.500 -0.298 0.000 0.782 6 K HN 0.430 nan 8.250 nan 0.000 0.485 7 H N 0.567 119.704 119.070 0.111 0.000 2.575 7 H HA 0.071 4.670 4.556 0.071 0.000 0.267 7 H C -0.310 175.102 175.328 0.139 0.000 0.966 7 H CA 0.026 56.143 56.048 0.115 0.000 1.165 7 H CB 0.151 29.957 29.762 0.073 0.000 1.433 7 H HN 0.287 nan 8.280 nan 0.000 0.544 8 D N 1.117 121.661 120.400 0.241 0.000 2.336 8 D HA 0.022 4.706 4.640 0.072 0.000 0.249 8 D C 0.503 176.964 176.300 0.269 0.000 1.213 8 D CA -0.266 53.866 54.000 0.220 0.000 0.870 8 D CB 0.731 41.643 40.800 0.187 0.000 1.076 8 D HN -0.071 nan 8.370 nan 0.000 0.483 9 L N 3.225 124.588 121.223 0.234 0.000 2.667 9 L HA 0.069 4.452 4.340 0.072 0.000 0.232 9 L C 2.264 179.216 176.870 0.137 0.000 1.138 9 L CA 0.339 55.324 54.840 0.243 0.000 0.921 9 L CB -0.793 41.395 42.059 0.215 0.000 1.180 9 L HN 0.531 nan 8.230 nan 0.000 0.487 10 S N -1.122 114.655 115.700 0.129 0.000 2.402 10 S HA -0.139 4.374 4.470 0.072 0.000 0.233 10 S C 1.914 176.549 174.600 0.058 0.000 1.030 10 S CA 1.273 59.522 58.200 0.081 0.000 1.003 10 S CB -0.691 62.561 63.200 0.087 0.000 0.813 10 S HN 0.403 nan 8.310 nan 0.000 0.477 11 G N -1.167 107.684 108.800 0.085 0.000 2.920 11 G HA2 0.233 4.236 3.960 0.072 0.000 0.208 11 G HA3 0.233 4.236 3.960 0.072 0.000 0.208 11 G C 0.826 175.674 174.900 -0.086 0.000 1.159 11 G CA 0.419 45.554 45.100 0.058 0.000 0.784 11 G HN 0.552 nan 8.290 nan 0.000 0.535 12 F N -0.058 119.624 119.950 -0.447 0.000 2.658 12 F HA 0.390 4.958 4.527 0.069 0.000 0.293 12 F C 0.874 176.522 175.800 -0.254 0.000 0.986 12 F CA -0.774 56.877 58.000 -0.581 0.000 1.182 12 F CB 0.438 38.678 39.000 -1.266 0.000 0.965 12 F HN -0.167 nan 8.300 nan 0.000 0.659 13 V N 2.170 121.962 119.914 -0.202 0.000 2.557 13 V HA 0.312 4.475 4.120 0.072 0.000 0.301 13 V C 1.232 177.225 176.094 -0.169 0.000 1.026 13 V CA 1.641 63.809 62.300 -0.220 0.000 1.137 13 V CB 0.061 31.829 31.823 -0.091 0.000 0.917 13 V HN 0.742 nan 8.190 nan 0.000 0.484 14 G N 4.086 112.765 108.800 -0.201 0.000 2.213 14 G HA2 -0.186 3.817 3.960 0.072 0.000 0.236 14 G HA3 -0.186 3.817 3.960 0.072 0.000 0.236 14 G C 0.305 175.271 174.900 0.110 0.000 0.991 14 G CA -0.241 44.874 45.100 0.024 0.000 0.629 14 G HN 0.534 nan 8.290 nan 0.000 0.517 15 K N 1.107 121.459 120.400 -0.081 0.000 2.436 15 K HA 0.257 4.620 4.320 0.072 0.000 0.275 15 K C -0.220 176.523 176.600 0.239 0.000 0.999 15 K CA -0.052 56.243 56.287 0.013 0.000 0.980 15 K CB 0.623 33.052 32.500 -0.117 0.000 0.919 15 K HN 0.639 nan 8.250 nan 0.000 0.484 16 H N 3.035 122.212 119.070 0.180 0.000 2.658 16 H HA 0.376 4.974 4.556 0.071 0.000 0.337 16 H C -1.394 174.097 175.328 0.272 0.000 1.009 16 H CA -0.823 55.398 56.048 0.289 0.000 1.231 16 H CB 0.746 30.665 29.762 0.262 0.000 1.508 16 H HN 0.245 nan 8.280 nan 0.000 0.517 17 L N 5.402 126.736 121.223 0.185 0.000 2.386 17 L HA 0.393 4.776 4.340 0.072 0.000 0.271 17 L C -0.714 176.294 176.870 0.229 0.000 0.993 17 L CA -0.831 54.126 54.840 0.195 0.000 0.819 17 L CB 2.160 44.416 42.059 0.328 0.000 1.294 17 L HN 0.340 nan 8.230 nan 0.000 0.414 18 V N 2.744 122.776 119.914 0.196 0.000 2.513 18 V HA 0.661 4.824 4.120 0.072 0.000 0.299 18 V C -1.063 175.084 176.094 0.088 0.000 1.035 18 V CA -0.648 61.700 62.300 0.080 0.000 0.889 18 V CB 1.483 33.280 31.823 -0.044 0.000 0.988 18 V HN 0.709 nan 8.190 nan 0.000 0.440 19 Y N 0.897 121.107 120.300 -0.151 0.000 2.592 19 Y HA 0.794 5.386 4.550 0.070 0.000 0.334 19 Y C -0.751 174.995 175.900 -0.257 0.000 1.136 19 Y CA -1.012 56.918 58.100 -0.283 0.000 1.042 19 Y CB 1.711 39.788 38.460 -0.638 0.000 1.325 19 Y HN 0.384 nan 8.280 nan 0.000 0.457 20 T N 2.631 117.136 114.554 -0.081 0.000 2.840 20 T HA 0.386 4.779 4.350 0.072 0.000 0.287 20 T C -0.922 173.786 174.700 0.012 0.000 0.991 20 T CA -0.637 61.441 62.100 -0.036 0.000 0.964 20 T CB 0.268 69.153 68.868 0.028 0.000 0.954 20 T HN 0.587 nan 8.240 nan 0.000 0.438 21 Y N 1.395 121.794 120.300 0.165 0.000 2.511 21 Y HA -0.008 4.585 4.550 0.072 0.000 0.347 21 Y C 1.794 177.724 175.900 0.050 0.000 1.257 21 Y CA -0.339 57.813 58.100 0.087 0.000 1.469 21 Y CB 0.488 38.932 38.460 -0.028 0.000 1.353 21 Y HN 0.622 nan 8.280 nan 0.000 0.617 22 D N 0.202 120.740 120.400 0.230 0.000 2.178 22 D HA -0.191 4.492 4.640 0.072 0.000 0.201 22 D C 1.510 177.843 176.300 0.055 0.000 0.980 22 D CA 1.055 55.133 54.000 0.130 0.000 0.842 22 D CB -0.354 40.529 40.800 0.139 0.000 0.948 22 D HN 0.644 nan 8.370 nan 0.000 0.472 23 N N 0.008 118.690 118.700 -0.029 0.000 2.200 23 N HA -0.306 4.477 4.740 0.072 0.000 0.199 23 N C 1.351 176.882 175.510 0.034 0.000 0.987 23 N CA 1.513 54.473 53.050 -0.149 0.000 0.908 23 N CB -0.032 38.161 38.487 -0.490 0.000 1.035 23 N HN 0.328 nan 8.380 nan 0.000 0.481 24 G N -1.335 107.558 108.800 0.154 0.000 2.176 24 G HA2 -0.222 3.781 3.960 0.072 0.000 0.253 24 G HA3 -0.222 3.781 3.960 0.072 0.000 0.253 24 G C -0.483 174.676 174.900 0.431 0.000 0.979 24 G CA 0.172 45.419 45.100 0.246 0.000 0.641 24 G HN 0.239 nan 8.290 nan 0.000 0.530 25 W N 1.571 123.023 121.300 0.252 0.000 2.446 25 W HA 0.619 5.320 4.660 0.068 0.000 0.316 25 W C 0.342 177.076 176.519 0.359 0.000 1.376 25 W CA -1.554 56.007 57.345 0.360 0.000 1.300 25 W CB 0.055 29.855 29.460 0.567 0.000 1.351 25 W HN 0.126 nan 8.180 nan 0.000 0.530 26 N N 3.564 122.501 118.700 0.394 0.000 2.439 26 N HA 0.176 4.959 4.740 0.072 0.000 0.249 26 N C -1.418 174.129 175.510 0.061 0.000 1.003 26 N CA -0.293 52.821 53.050 0.107 0.000 0.942 26 N CB 0.183 38.660 38.487 -0.018 0.000 1.115 26 N HN 0.189 nan 8.380 nan 0.000 0.505 27 Y N 0.662 120.727 120.300 -0.392 0.000 2.630 27 Y HA 0.500 5.092 4.550 0.069 0.000 0.337 27 Y C 0.223 175.734 175.900 -0.648 0.000 1.051 27 Y CA -0.833 56.989 58.100 -0.464 0.000 1.121 27 Y CB 1.649 39.694 38.460 -0.691 0.000 1.299 27 Y HN 0.419 nan 8.280 nan 0.000 0.498 28 E N 1.329 121.521 120.200 -0.014 0.000 2.352 28 E HA 0.599 4.992 4.350 0.072 0.000 0.280 28 E C -2.179 174.716 176.600 0.492 0.000 0.930 28 E CA -0.615 55.918 56.400 0.222 0.000 0.765 28 E CB 2.237 32.193 29.700 0.425 0.000 1.219 28 E HN 0.526 nan 8.360 nan 0.000 0.434 29 I N 3.209 124.135 120.570 0.594 0.000 2.686 29 I HA 0.367 4.580 4.170 0.072 0.000 0.295 29 I C -1.811 174.658 176.117 0.588 0.000 1.114 29 I CA -0.582 61.080 61.300 0.604 0.000 1.038 29 I CB 1.972 40.384 38.000 0.686 0.000 1.238 29 I HN 0.500 nan 8.210 nan 0.000 0.420 30 Y N 6.696 127.180 120.300 0.308 0.000 2.329 30 Y HA 0.606 5.200 4.550 0.073 0.000 0.328 30 Y C -1.205 174.719 175.900 0.040 0.000 0.992 30 Y CA -1.285 56.930 58.100 0.192 0.000 1.151 30 Y CB 1.475 40.006 38.460 0.119 0.000 1.150 30 Y HN 0.221 nan 8.280 nan 0.000 0.450 31 V N 8.321 127.940 119.914 -0.492 0.000 2.287 31 V HA 0.076 4.239 4.120 0.072 0.000 0.246 31 V C 1.281 176.836 176.094 -0.899 0.000 1.165 31 V CA 0.014 61.939 62.300 -0.625 0.000 1.088 31 V CB 0.220 31.564 31.823 -0.799 0.000 1.242 31 V HN 0.867 nan 8.190 nan 0.000 0.497 32 K N 4.166 124.015 120.400 -0.918 0.000 2.097 32 K HA -0.111 4.252 4.320 0.072 0.000 0.205 32 K C 0.856 177.247 176.600 -0.348 0.000 1.050 32 K CA 1.814 57.612 56.287 -0.815 0.000 0.938 32 K CB 0.225 32.498 32.500 -0.377 0.000 0.718 32 K HN 0.952 nan 8.250 nan 0.000 0.442 33 N N -2.564 115.983 118.700 -0.253 0.000 3.517 33 N HA 0.073 4.856 4.740 0.072 0.000 0.329 33 N C -0.548 174.902 175.510 -0.099 0.000 1.569 33 N CA -0.310 52.657 53.050 -0.139 0.000 0.852 33 N CB 0.017 38.456 38.487 -0.079 0.000 1.955 33 N HN -0.210 nan 8.380 nan 0.000 0.555 34 D N -1.334 119.041 120.400 -0.042 0.000 2.221 34 D HA -0.067 4.616 4.640 0.072 0.000 0.204 34 D C -0.110 176.190 176.300 -0.000 0.000 0.982 34 D CA 1.695 55.698 54.000 0.005 0.000 0.857 34 D CB -0.422 40.391 40.800 0.022 0.000 0.934 34 D HN 0.706 nan 8.370 nan 0.000 0.475 35 N N -1.416 117.257 118.700 -0.045 0.000 2.390 35 N HA 0.126 4.909 4.740 0.072 0.000 0.259 35 N C -1.148 174.303 175.510 -0.099 0.000 1.395 35 N CA -0.382 52.621 53.050 -0.079 0.000 0.852 35 N CB 0.609 39.028 38.487 -0.112 0.000 1.371 35 N HN -0.201 nan 8.380 nan 0.000 0.491 36 T N 1.058 115.550 114.554 -0.103 0.000 2.956 36 T HA 0.591 4.985 4.350 0.072 0.000 0.312 36 T C -0.761 173.836 174.700 -0.172 0.000 1.151 36 T CA -0.797 61.225 62.100 -0.129 0.000 1.024 36 T CB 1.953 70.755 68.868 -0.109 0.000 1.140 36 T HN 0.242 nan 8.240 nan 0.000 0.473 37 I N -0.980 119.476 120.570 -0.190 0.000 2.934 37 I HA 0.777 4.990 4.170 0.072 0.000 0.306 37 I C -1.598 174.460 176.117 -0.097 0.000 1.110 37 I CA -0.995 60.197 61.300 -0.180 0.000 1.019 37 I CB 2.457 40.358 38.000 -0.165 0.000 1.227 37 I HN 0.412 nan 8.210 nan 0.000 0.434 38 D N 3.204 123.625 120.400 0.036 0.000 2.198 38 D HA 0.653 5.336 4.640 0.072 0.000 0.247 38 D C -0.976 175.489 176.300 0.276 0.000 1.010 38 D CA 0.406 54.490 54.000 0.140 0.000 0.880 38 D CB 1.892 42.861 40.800 0.281 0.000 1.209 38 D HN 0.616 nan 8.370 nan 0.000 0.451 39 Y N -1.319 119.111 120.300 0.216 0.000 2.615 39 Y HA 0.721 5.311 4.550 0.066 0.000 0.341 39 Y C -1.170 174.914 175.900 0.307 0.000 1.089 39 Y CA -1.444 56.828 58.100 0.286 0.000 1.049 39 Y CB 1.557 40.208 38.460 0.319 0.000 1.296 39 Y HN 0.271 nan 8.280 nan 0.000 0.470 40 R N 2.563 123.390 120.500 0.546 0.000 2.515 40 R HA 0.665 5.048 4.340 0.072 0.000 0.291 40 R C -2.184 174.187 176.300 0.117 0.000 1.046 40 R CA -0.500 55.756 56.100 0.261 0.000 0.914 40 R CB 1.298 31.594 30.300 -0.007 0.000 1.191 40 R HN 0.888 nan 8.270 nan 0.000 0.435 41 I N 4.248 124.811 120.570 -0.011 0.000 2.359 41 I HA 0.258 4.471 4.170 0.072 0.000 0.294 41 I C 0.883 176.832 176.117 -0.280 0.000 0.987 41 I CA -0.648 60.468 61.300 -0.307 0.000 1.225 41 I CB 1.718 39.475 38.000 -0.405 0.000 1.366 41 I HN 0.723 nan 8.210 nan 0.000 0.466 42 H N 2.985 121.895 119.070 -0.267 0.000 2.545 42 H HA 0.187 4.786 4.556 0.072 0.000 0.283 42 H C 0.529 175.768 175.328 -0.147 0.000 0.997 42 H CA 0.335 56.277 56.048 -0.178 0.000 1.269 42 H CB 1.050 30.733 29.762 -0.132 0.000 1.451 42 H HN 0.692 nan 8.280 nan 0.000 0.508 43 S N -0.950 114.741 115.700 -0.016 0.000 2.705 43 S HA 0.633 5.146 4.470 0.072 0.000 0.280 43 S C 0.245 174.715 174.600 -0.217 0.000 1.174 43 S CA -0.133 58.029 58.200 -0.063 0.000 0.823 43 S CB 3.061 66.282 63.200 0.036 0.000 1.162 43 S HN 0.610 nan 8.310 nan 0.000 0.487 44 G N 0.099 108.705 108.800 -0.324 0.000 2.582 44 G HA2 0.050 4.053 3.960 0.072 0.000 0.222 44 G HA3 0.050 4.053 3.960 0.072 0.000 0.222 44 G C 0.229 174.671 174.900 -0.764 0.000 1.311 44 G CA -0.087 44.470 45.100 -0.906 0.000 0.915 44 G HN 1.646 nan 8.290 nan 0.000 0.528 45 L N 0.019 120.590 121.223 -1.087 0.000 2.054 45 L HA -0.118 4.265 4.340 0.072 0.000 0.220 45 L C 2.450 179.049 176.870 -0.451 0.000 1.081 45 L CA 3.872 58.334 54.840 -0.631 0.000 0.780 45 L CB -0.332 41.303 42.059 -0.706 0.000 0.893 45 L HN 1.740 nan 8.230 nan 0.000 0.438 46 V N -3.095 116.551 119.914 -0.446 0.000 2.915 46 V HA 0.552 4.715 4.120 0.072 0.000 0.364 46 V C 0.876 176.868 176.094 -0.169 0.000 1.354 46 V CA -0.318 61.849 62.300 -0.221 0.000 1.213 46 V CB -0.747 31.023 31.823 -0.089 0.000 1.268 46 V HN 0.289 nan 8.190 nan 0.000 0.557 47 G N 1.025 109.689 108.800 -0.226 0.000 2.287 47 G HA2 0.191 4.194 3.960 0.072 0.000 0.235 47 G HA3 0.191 4.194 3.960 0.072 0.000 0.235 47 G C 0.659 175.496 174.900 -0.105 0.000 1.258 47 G CA 1.062 46.056 45.100 -0.176 0.000 0.884 47 G HN 0.749 nan 8.290 nan 0.000 0.518 48 N N -0.755 117.882 118.700 -0.105 0.000 2.967 48 N HA -0.207 4.576 4.740 0.072 0.000 0.218 48 N C 1.041 176.603 175.510 0.086 0.000 0.870 48 N CA 1.042 54.056 53.050 -0.061 0.000 1.030 48 N CB -0.452 38.004 38.487 -0.052 0.000 1.027 48 N HN 0.776 nan 8.380 nan 0.000 0.603 49 R N 1.208 121.768 120.500 0.099 0.000 2.623 49 R HA 0.077 4.460 4.340 0.072 0.000 0.271 49 R C -0.328 176.176 176.300 0.341 0.000 1.043 49 R CA 0.518 56.745 56.100 0.212 0.000 1.083 49 R CB 0.242 30.658 30.300 0.194 0.000 0.974 49 R HN 0.322 nan 8.270 nan 0.000 0.436 50 W N 2.263 123.591 121.300 0.047 0.000 3.075 50 W HA 0.568 5.274 4.660 0.077 0.000 0.334 50 W C -2.315 174.183 176.519 -0.035 0.000 1.243 50 W CA -0.969 56.361 57.345 -0.026 0.000 1.170 50 W CB 0.528 29.953 29.460 -0.058 0.000 1.452 50 W HN 0.253 nan 8.180 nan 0.000 0.572 51 V N 2.275 122.051 119.914 -0.229 0.000 2.777 51 V HA 0.379 4.542 4.120 0.072 0.000 0.306 51 V C -0.400 175.588 176.094 -0.177 0.000 1.112 51 V CA -0.969 61.074 62.300 -0.429 0.000 0.917 51 V CB 2.016 33.273 31.823 -0.942 0.000 1.018 51 V HN 0.516 nan 8.190 nan 0.000 0.426 52 K N 2.270 122.619 120.400 -0.085 0.000 2.267 52 K HA 0.555 4.918 4.320 0.072 0.000 0.246 52 K C -0.629 175.927 176.600 -0.074 0.000 0.954 52 K CA -0.767 55.531 56.287 0.017 0.000 0.824 52 K CB 1.436 34.043 32.500 0.179 0.000 1.167 52 K HN 0.742 nan 8.250 nan 0.000 0.431 53 D N 1.325 121.698 120.400 -0.046 0.000 2.870 53 D HA -0.161 4.522 4.640 0.072 0.000 0.228 53 D C -0.247 175.991 176.300 -0.104 0.000 1.147 53 D CA 0.932 54.892 54.000 -0.068 0.000 0.757 53 D CB -0.820 39.950 40.800 -0.051 0.000 1.091 53 D HN 0.482 nan 8.370 nan 0.000 0.429 54 Q N 1.199 120.909 119.800 -0.150 0.000 2.271 54 Q HA 0.117 4.500 4.340 0.072 0.000 0.273 54 Q C -0.125 175.779 176.000 -0.161 0.000 1.051 54 Q CA 0.373 56.067 55.803 -0.181 0.000 0.901 54 Q CB 0.605 29.136 28.738 -0.345 0.000 1.174 54 Q HN -0.039 nan 8.270 nan 0.000 0.385 55 E N 2.265 122.418 120.200 -0.078 0.000 2.360 55 E HA 0.544 4.937 4.350 0.072 0.000 0.269 55 E C -0.972 175.610 176.600 -0.029 0.000 1.022 55 E CA 0.113 56.469 56.400 -0.072 0.000 0.887 55 E CB 1.142 30.812 29.700 -0.050 0.000 0.990 55 E HN 0.655 nan 8.360 nan 0.000 0.426 56 A N 2.746 125.513 122.820 -0.089 0.000 2.594 56 A HA 0.627 4.990 4.320 0.072 0.000 0.291 56 A C -1.709 175.807 177.584 -0.114 0.000 1.105 56 A CA -0.746 51.341 52.037 0.084 0.000 0.694 56 A CB 0.944 20.026 19.000 0.137 0.000 1.291 56 A HN 0.505 nan 8.150 nan 0.000 0.410 57 Y N 0.573 121.020 120.300 0.245 0.000 2.369 57 Y HA 0.592 5.179 4.550 0.062 0.000 0.337 57 Y C -0.092 175.939 175.900 0.219 0.000 0.961 57 Y CA -0.105 58.112 58.100 0.194 0.000 1.186 57 Y CB 1.251 39.811 38.460 0.166 0.000 1.139 57 Y HN 0.426 nan 8.280 nan 0.000 0.494 58 I N 5.394 126.137 120.570 0.289 0.000 2.406 58 I HA 0.612 4.825 4.170 0.072 0.000 0.290 58 I C -0.603 175.682 176.117 0.280 0.000 0.999 58 I CA -1.077 60.408 61.300 0.308 0.000 1.124 58 I CB 1.374 39.555 38.000 0.301 0.000 1.289 58 I HN 0.353 nan 8.210 nan 0.000 0.441 59 V N 2.870 122.935 119.914 0.253 0.000 3.160 59 V HA 0.646 4.809 4.120 0.072 0.000 0.310 59 V C -0.801 175.386 176.094 0.155 0.000 1.181 59 V CA -1.049 61.371 62.300 0.200 0.000 1.047 59 V CB 2.117 34.025 31.823 0.141 0.000 1.068 59 V HN 0.841 nan 8.190 nan 0.000 0.441 60 R N 1.187 121.741 120.500 0.089 0.000 2.310 60 R HA 0.667 5.050 4.340 0.072 0.000 0.324 60 R C 0.060 176.300 176.300 -0.100 0.000 0.955 60 R CA 0.014 56.039 56.100 -0.124 0.000 0.830 60 R CB 1.882 32.159 30.300 -0.037 0.000 1.154 60 R HN 1.101 nan 8.270 nan 0.000 0.458 61 V N 0.871 120.646 119.914 -0.232 0.000 3.621 61 V HA 0.554 4.717 4.120 0.072 0.000 0.285 61 V C 0.349 176.363 176.094 -0.134 0.000 1.346 61 V CA 0.535 62.772 62.300 -0.105 0.000 1.104 61 V CB 0.344 32.104 31.823 -0.105 0.000 0.913 61 V HN 0.739 nan 8.190 nan 0.000 0.432 62 G N 0.159 108.667 108.800 -0.487 0.000 2.523 62 G HA2 0.393 4.396 3.960 0.072 0.000 0.291 62 G HA3 0.393 4.396 3.960 0.072 0.000 0.291 62 G C -0.116 173.955 174.900 -1.382 0.000 1.450 62 G CA 0.273 44.898 45.100 -0.792 0.000 0.790 62 G HN 0.098 nan 8.290 nan 0.000 0.496 63 E N 0.002 119.437 120.200 -1.275 0.000 2.097 63 E HA -0.094 4.299 4.350 0.072 0.000 0.196 63 E C 1.562 177.806 176.600 -0.595 0.000 1.000 63 E CA 2.647 58.467 56.400 -0.967 0.000 0.804 63 E CB -0.073 29.365 29.700 -0.436 0.000 0.740 63 E HN 0.270 nan 8.360 nan 0.000 0.454 64 S N -0.457 114.964 115.700 -0.465 0.000 2.843 64 S HA 0.354 4.867 4.470 0.072 0.000 0.249 64 S C -0.269 174.121 174.600 -0.350 0.000 1.047 64 S CA -0.532 57.501 58.200 -0.278 0.000 1.042 64 S CB 0.226 63.372 63.200 -0.089 0.000 0.936 64 S HN 0.206 nan 8.310 nan 0.000 0.531 65 I N 1.594 121.766 120.570 -0.663 0.000 2.406 65 I HA 0.514 4.727 4.170 0.072 0.000 0.290 65 I C -1.157 174.454 176.117 -0.843 0.000 0.999 65 I CA -0.713 60.261 61.300 -0.542 0.000 1.124 65 I CB 1.317 39.099 38.000 -0.362 0.000 1.289 65 I HN 0.101 nan 8.210 nan 0.000 0.441 66 Y N 4.013 124.035 120.300 -0.464 0.000 2.602 66 Y HA 0.592 5.184 4.550 0.070 0.000 0.342 66 Y C -0.125 175.505 175.900 -0.450 0.000 1.029 66 Y CA -0.926 56.809 58.100 -0.608 0.000 1.080 66 Y CB 2.198 39.794 38.460 -1.439 0.000 1.284 66 Y HN 0.417 nan 8.280 nan 0.000 0.485 67 K N 1.911 122.247 120.400 -0.106 0.000 2.482 67 K HA 0.725 5.089 4.320 0.072 0.000 0.251 67 K C -2.225 174.474 176.600 0.165 0.000 0.936 67 K CA -0.527 55.757 56.287 -0.006 0.000 0.791 67 K CB 1.319 33.816 32.500 -0.004 0.000 1.213 67 K HN 0.669 nan 8.250 nan 0.000 0.428 68 I N 2.351 123.069 120.570 0.248 0.000 2.447 68 I HA 0.321 4.534 4.170 0.072 0.000 0.287 68 I C -0.863 175.514 176.117 0.434 0.000 1.023 68 I CA -0.370 61.185 61.300 0.424 0.000 1.083 68 I CB 2.207 40.550 38.000 0.572 0.000 1.245 68 I HN 0.455 nan 8.210 nan 0.000 0.434 69 S N 4.485 120.462 115.700 0.462 0.000 2.568 69 S HA 0.840 5.353 4.470 0.072 0.000 0.293 69 S C -1.373 173.609 174.600 0.637 0.000 1.089 69 S CA -0.800 57.611 58.200 0.351 0.000 0.945 69 S CB 1.759 65.050 63.200 0.152 0.000 1.077 69 S HN 0.744 nan 8.310 nan 0.000 0.485 70 W N -0.423 121.026 121.300 0.248 0.000 2.989 70 W HA 0.733 5.429 4.660 0.060 0.000 0.344 70 W C -1.380 175.259 176.519 0.199 0.000 1.233 70 W CA -0.757 56.752 57.345 0.273 0.000 1.187 70 W CB 0.809 30.421 29.460 0.253 0.000 1.443 70 W HN 0.569 nan 8.180 nan 0.000 0.573 71 T N 1.237 116.021 114.554 0.382 0.000 2.887 71 T HA 0.487 4.880 4.350 0.072 0.000 0.288 71 T C -0.968 173.977 174.700 0.408 0.000 1.021 71 T CA -0.422 61.822 62.100 0.240 0.000 1.000 71 T CB 1.290 70.258 68.868 0.167 0.000 1.034 71 T HN 0.528 nan 8.240 nan 0.000 0.467 72 E N 3.256 123.659 120.200 0.339 0.000 2.235 72 E HA 0.295 4.688 4.350 0.072 0.000 0.265 72 E C -1.788 174.974 176.600 0.270 0.000 0.940 72 E CA -2.246 54.381 56.400 0.377 0.000 0.819 72 E CB 1.570 31.523 29.700 0.421 0.000 1.206 72 E HN 0.325 nan 8.360 nan 0.000 0.409 73 P HA -0.176 nan 4.420 nan 0.000 0.220 73 P C 1.217 178.663 177.300 0.242 0.000 1.144 73 P CA 1.490 64.700 63.100 0.183 0.000 0.800 73 P CB -0.019 31.761 31.700 0.133 0.000 0.772 74 T N -5.935 108.819 114.554 0.334 0.000 3.088 74 T HA 0.283 4.676 4.350 0.072 0.000 0.259 74 T C 1.616 176.626 174.700 0.517 0.000 1.122 74 T CA 0.778 63.198 62.100 0.533 0.000 1.095 74 T CB -0.545 68.601 68.868 0.463 0.000 0.930 74 T HN 0.235 nan 8.240 nan 0.000 0.508 75 G N 0.662 109.655 108.800 0.321 0.000 2.213 75 G HA2 -0.212 3.791 3.960 0.072 0.000 0.226 75 G HA3 -0.212 3.791 3.960 0.072 0.000 0.226 75 G C 0.227 175.226 174.900 0.164 0.000 0.992 75 G CA -0.060 45.185 45.100 0.242 0.000 0.632 75 G HN 0.685 nan 8.290 nan 0.000 0.511 76 T N 2.656 117.311 114.554 0.169 0.000 2.916 76 T HA 0.461 4.854 4.350 0.072 0.000 0.303 76 T C -0.299 174.420 174.700 0.032 0.000 1.025 76 T CA 0.384 62.542 62.100 0.096 0.000 1.142 76 T CB 1.179 70.117 68.868 0.117 0.000 0.947 76 T HN 0.281 nan 8.240 nan 0.000 0.544 77 D N 1.933 122.324 120.400 -0.015 0.000 2.198 77 D HA 0.567 5.251 4.640 0.072 0.000 0.247 77 D C -0.551 175.653 176.300 -0.159 0.000 1.010 77 D CA -0.345 53.601 54.000 -0.090 0.000 0.880 77 D CB 1.977 42.703 40.800 -0.122 0.000 1.209 77 D HN 0.208 nan 8.370 nan 0.000 0.451 78 V N 0.363 119.999 119.914 -0.463 0.000 2.760 78 V HA 0.565 4.728 4.120 0.072 0.000 0.309 78 V C -0.372 175.438 176.094 -0.473 0.000 1.077 78 V CA -0.725 61.187 62.300 -0.647 0.000 0.910 78 V CB 2.044 33.023 31.823 -1.407 0.000 1.008 78 V HN 0.518 nan 8.190 nan 0.000 0.424 79 S N 4.576 120.134 115.700 -0.236 0.000 2.733 79 S HA 0.770 5.283 4.470 0.072 0.000 0.294 79 S C -1.085 173.468 174.600 -0.079 0.000 1.149 79 S CA -0.458 57.686 58.200 -0.093 0.000 1.034 79 S CB 0.570 63.778 63.200 0.013 0.000 1.015 79 S HN 0.603 nan 8.310 nan 0.000 0.486 80 L N 4.952 126.163 121.223 -0.021 0.000 2.334 80 L HA 0.678 5.061 4.340 0.072 0.000 0.276 80 L C -0.623 176.154 176.870 -0.155 0.000 1.014 80 L CA -1.056 53.735 54.840 -0.082 0.000 0.815 80 L CB 1.515 43.604 42.059 0.050 0.000 1.268 80 L HN 0.449 nan 8.230 nan 0.000 0.428 81 I N 3.099 123.468 120.570 -0.335 0.000 2.404 81 I HA 0.369 4.583 4.170 0.072 0.000 0.293 81 I C -0.296 175.475 176.117 -0.576 0.000 0.992 81 I CA -0.576 60.533 61.300 -0.318 0.000 1.149 81 I CB 2.063 39.956 38.000 -0.178 0.000 1.315 81 I HN 0.192 nan 8.210 nan 0.000 0.446 82 V N 6.062 125.746 119.914 -0.383 0.000 2.326 82 V HA 0.325 4.488 4.120 0.072 0.000 0.281 82 V C 0.114 176.135 176.094 -0.122 0.000 1.015 82 V CA -0.722 61.418 62.300 -0.266 0.000 0.823 82 V CB 1.515 33.334 31.823 -0.008 0.000 1.009 82 V HN 0.660 nan 8.190 nan 0.000 0.436 83 N N 4.762 123.426 118.700 -0.060 0.000 2.678 83 N HA 0.361 5.144 4.740 0.072 0.000 0.231 83 N C 0.672 176.201 175.510 0.031 0.000 1.038 83 N CA -0.252 52.776 53.050 -0.036 0.000 0.932 83 N CB 1.058 39.521 38.487 -0.040 0.000 1.176 83 N HN 0.621 nan 8.380 nan 0.000 0.511 84 L N 1.681 122.943 121.223 0.065 0.000 2.056 84 L HA 0.055 4.438 4.340 0.072 0.000 0.207 84 L C 2.355 179.255 176.870 0.049 0.000 1.078 84 L CA 1.226 56.125 54.840 0.097 0.000 0.749 84 L CB -0.439 41.718 42.059 0.162 0.000 0.901 84 L HN 0.534 nan 8.230 nan 0.000 0.433 85 G N -0.156 108.652 108.800 0.014 0.000 2.476 85 G HA2 -0.260 3.743 3.960 0.072 0.000 0.218 85 G HA3 -0.260 3.743 3.960 0.072 0.000 0.218 85 G C 1.092 175.987 174.900 -0.008 0.000 1.164 85 G CA 1.217 46.311 45.100 -0.010 0.000 0.768 85 G HN 0.337 nan 8.290 nan 0.000 0.560 86 D N -0.555 119.839 120.400 -0.011 0.000 2.369 86 D HA 0.159 4.842 4.640 0.072 0.000 0.211 86 D C 1.123 177.428 176.300 0.009 0.000 1.077 86 D CA 0.536 54.530 54.000 -0.010 0.000 0.842 86 D CB 0.430 41.216 40.800 -0.023 0.000 0.947 86 D HN 0.138 nan 8.370 nan 0.000 0.509 87 S N 0.247 115.965 115.700 0.031 0.000 3.706 87 S HA -0.218 4.296 4.470 0.072 0.000 0.363 87 S C -0.084 174.562 174.600 0.077 0.000 0.999 87 S CA 0.015 58.249 58.200 0.057 0.000 1.143 87 S CB -1.596 61.627 63.200 0.038 0.000 0.902 87 S HN 0.467 nan 8.310 nan 0.000 0.476 88 L N 1.522 122.798 121.223 0.089 0.000 2.362 88 L HA 0.848 5.231 4.340 0.072 0.000 0.275 88 L C -0.663 176.329 176.870 0.202 0.000 0.998 88 L CA -0.889 54.028 54.840 0.128 0.000 0.820 88 L CB 1.245 43.350 42.059 0.077 0.000 1.270 88 L HN 0.301 nan 8.230 nan 0.000 0.415 89 F N 4.713 124.740 119.950 0.127 0.000 2.495 89 F HA 0.503 5.072 4.527 0.070 0.000 0.327 89 F C -0.798 175.150 175.800 0.247 0.000 1.103 89 F CA -0.330 57.716 58.000 0.076 0.000 0.949 89 F CB 1.035 39.966 39.000 -0.116 0.000 1.142 89 F HN 0.528 nan 8.300 nan 0.000 0.457 90 H N 3.637 122.642 119.070 -0.109 0.000 2.759 90 H HA 0.529 5.127 4.556 0.071 0.000 0.354 90 H C -1.217 174.040 175.328 -0.117 0.000 1.074 90 H CA -0.532 55.485 56.048 -0.051 0.000 1.226 90 H CB 1.734 31.318 29.762 -0.297 0.000 1.648 90 H HN 0.856 nan 8.280 nan 0.000 0.529 91 G N 1.856 110.405 108.800 -0.418 0.000 2.495 91 G HA2 0.417 4.420 3.960 0.072 0.000 0.318 91 G HA3 0.417 4.420 3.960 0.072 0.000 0.318 91 G C -1.004 173.525 174.900 -0.619 0.000 1.257 91 G CA -0.619 44.352 45.100 -0.216 0.000 0.962 91 G HN 0.532 nan 8.290 nan 0.000 0.483 92 T N 0.812 115.121 114.554 -0.408 0.000 2.879 92 T HA 0.661 5.054 4.350 0.072 0.000 0.290 92 T C -0.743 173.636 174.700 -0.535 0.000 0.993 92 T CA -0.563 61.236 62.100 -0.501 0.000 0.975 92 T CB 0.702 69.315 68.868 -0.425 0.000 0.981 92 T HN 0.382 nan 8.240 nan 0.000 0.439 93 I N 4.456 124.620 120.570 -0.677 0.000 2.436 93 I HA 0.451 4.664 4.170 0.072 0.000 0.289 93 I C -1.013 174.655 176.117 -0.749 0.000 1.010 93 I CA -0.956 59.929 61.300 -0.692 0.000 1.098 93 I CB 1.851 39.359 38.000 -0.820 0.000 1.266 93 I HN 0.586 nan 8.210 nan 0.000 0.434 94 F N 5.919 125.623 119.950 -0.411 0.000 2.300 94 F HA 0.407 4.984 4.527 0.082 0.000 0.364 94 F C -0.203 175.483 175.800 -0.191 0.000 1.090 94 F CA -0.455 57.412 58.000 -0.223 0.000 1.200 94 F CB 0.167 39.086 39.000 -0.137 0.000 1.493 94 F HN 0.212 nan 8.300 nan 0.000 0.518 95 F N 3.819 123.792 119.950 0.039 0.000 2.438 95 F HA 0.373 4.940 4.527 0.067 0.000 0.356 95 F C -1.908 173.850 175.800 -0.069 0.000 1.099 95 F CA -3.061 54.916 58.000 -0.037 0.000 1.185 95 F CB 0.375 39.341 39.000 -0.057 0.000 1.115 95 F HN 0.219 nan 8.300 nan 0.000 0.526 96 P HA 0.094 nan 4.420 nan 0.000 0.272 96 P C 0.640 177.851 177.300 -0.147 0.000 1.230 96 P CA -0.313 62.738 63.100 -0.083 0.000 0.788 96 P CB 0.708 32.287 31.700 -0.201 0.000 0.949 97 R N 3.011 123.492 120.500 -0.031 0.000 2.103 97 R HA -0.154 4.229 4.340 0.072 0.000 0.242 97 R C 1.989 178.283 176.300 -0.011 0.000 1.142 97 R CA 2.086 58.194 56.100 0.012 0.000 0.960 97 R CB -1.491 28.860 30.300 0.085 0.000 0.858 97 R HN 0.728 nan 8.270 nan 0.000 0.439 98 W N -0.329 120.961 121.300 -0.017 0.000 2.363 98 W HA -0.098 4.589 4.660 0.044 0.000 0.296 98 W C 1.404 177.884 176.519 -0.065 0.000 1.212 98 W CA 0.929 58.248 57.345 -0.043 0.000 1.260 98 W CB -1.067 28.367 29.460 -0.043 0.000 1.131 98 W HN -0.069 nan 8.180 nan 0.000 0.530 99 V N 2.114 121.494 119.914 -0.891 0.000 2.295 99 V HA -0.353 3.810 4.120 0.072 0.000 0.246 99 V C 2.678 178.486 176.094 -0.477 0.000 1.049 99 V CA 2.489 64.271 62.300 -0.864 0.000 1.024 99 V CB -0.960 30.291 31.823 -0.953 0.000 0.648 99 V HN 0.041 nan 8.190 nan 0.000 0.447 100 M N 0.735 120.118 119.600 -0.362 0.000 2.082 100 M HA -0.150 4.373 4.480 0.072 0.000 0.258 100 M C 1.943 178.160 176.300 -0.137 0.000 1.069 100 M CA 1.626 56.789 55.300 -0.228 0.000 1.102 100 M CB -1.414 31.122 32.600 -0.107 0.000 1.336 100 M HN 0.391 nan 8.290 nan 0.000 0.404 101 N N 0.200 118.853 118.700 -0.078 0.000 2.216 101 N HA -0.061 4.722 4.740 0.072 0.000 0.183 101 N C -0.006 175.482 175.510 -0.037 0.000 1.017 101 N CA 0.885 53.918 53.050 -0.027 0.000 0.861 101 N CB -0.306 38.196 38.487 0.025 0.000 0.986 101 N HN 0.419 nan 8.380 nan 0.000 0.428 102 N N 0.171 118.847 118.700 -0.040 0.000 2.752 102 N HA 0.176 4.959 4.740 0.072 0.000 0.260 102 N C -2.211 173.250 175.510 -0.082 0.000 1.562 102 N CA -0.904 52.121 53.050 -0.041 0.000 0.788 102 N CB 2.244 40.724 38.487 -0.010 0.000 1.192 102 N HN 0.065 nan 8.380 nan 0.000 0.503 103 P HA -0.137 nan 4.420 nan 0.000 0.221 103 P C 0.394 177.627 177.300 -0.113 0.000 1.150 103 P CA 1.190 64.168 63.100 -0.204 0.000 0.800 103 P CB 0.455 31.990 31.700 -0.274 0.000 0.787 104 E N 0.817 120.970 120.200 -0.078 0.000 2.160 104 E HA -0.137 4.256 4.350 0.072 0.000 0.195 104 E C -0.603 175.996 176.600 -0.001 0.000 0.991 104 E CA 1.259 57.634 56.400 -0.042 0.000 0.810 104 E CB -2.511 27.165 29.700 -0.040 0.000 0.742 104 E HN 0.372 nan 8.360 nan 0.000 0.466 105 P HA -0.147 nan 4.420 nan 0.000 0.222 105 P C 1.099 178.539 177.300 0.233 0.000 1.142 105 P CA 1.931 65.082 63.100 0.084 0.000 0.788 105 P CB -0.110 31.515 31.700 -0.126 0.000 0.767 106 T N -5.582 109.069 114.554 0.161 0.000 3.060 106 T HA 0.106 4.499 4.350 0.072 0.000 0.249 106 T C 0.600 175.368 174.700 0.112 0.000 1.079 106 T CA -0.029 62.179 62.100 0.180 0.000 1.013 106 T CB -0.561 68.388 68.868 0.135 0.000 0.975 106 T HN -0.231 nan 8.240 nan 0.000 0.518 107 V N 3.743 123.694 119.914 0.061 0.000 2.370 107 V HA 0.504 4.667 4.120 0.072 0.000 0.257 107 V C 0.593 176.718 176.094 0.051 0.000 1.064 107 V CA -0.500 61.829 62.300 0.048 0.000 0.975 107 V CB -1.321 30.506 31.823 0.006 0.000 1.067 107 V HN 0.935 nan 8.190 nan 0.000 0.485 108 C N 3.452 122.806 119.300 0.090 0.000 3.037 108 C HA 0.417 4.920 4.460 0.072 0.000 0.335 108 C C -0.826 174.232 174.990 0.114 0.000 1.333 108 C CA -1.203 57.871 59.018 0.094 0.000 1.211 108 C CB 0.898 28.601 27.740 -0.063 0.000 1.377 108 C HN 0.535 nan 8.230 nan 0.000 0.451 109 F N 2.571 122.448 119.950 -0.122 0.000 2.494 109 F HA 0.319 4.892 4.527 0.077 0.000 0.351 109 F C 1.602 177.213 175.800 -0.316 0.000 1.205 109 F CA 0.017 57.643 58.000 -0.622 0.000 1.125 109 F CB 0.225 38.876 39.000 -0.582 0.000 1.268 109 F HN 0.902 nan 8.300 nan 0.000 0.593 110 Q N 3.389 122.952 119.800 -0.394 0.000 2.234 110 Q HA -0.260 4.123 4.340 0.072 0.000 0.206 110 Q C 1.237 176.949 176.000 -0.481 0.000 0.980 110 Q CA 2.083 57.717 55.803 -0.282 0.000 0.869 110 Q CB 0.096 28.732 28.738 -0.171 0.000 0.912 110 Q HN 0.712 nan 8.270 nan 0.000 0.436 111 N N 0.986 119.066 118.700 -1.033 0.000 2.272 111 N HA -0.144 4.639 4.740 0.072 0.000 0.185 111 N C 0.690 175.782 175.510 -0.697 0.000 1.014 111 N CA 1.498 53.983 53.050 -0.942 0.000 0.870 111 N CB -0.110 37.600 38.487 -1.295 0.000 0.975 111 N HN 0.283 nan 8.380 nan 0.000 0.433 112 D N -0.771 119.193 120.400 -0.727 0.000 2.363 112 D HA -0.020 4.663 4.640 0.072 0.000 0.220 112 D C 0.212 176.055 176.300 -0.760 0.000 0.994 112 D CA 0.802 54.438 54.000 -0.607 0.000 0.890 112 D CB 0.058 40.526 40.800 -0.554 0.000 0.906 112 D HN 0.521 nan 8.370 nan 0.000 0.530 113 H N -0.856 118.079 119.070 -0.225 0.000 2.885 113 H HA 0.236 4.833 4.556 0.069 0.000 0.237 113 H C 1.474 176.711 175.328 -0.151 0.000 1.229 113 H CA -0.123 55.832 56.048 -0.155 0.000 0.947 113 H CB 0.561 30.259 29.762 -0.106 0.000 2.223 113 H HN 0.055 nan 8.280 nan 0.000 0.628 114 I N 1.452 121.964 120.570 -0.096 0.000 2.202 114 I HA -0.115 4.098 4.170 0.072 0.000 0.242 114 I C -0.591 175.485 176.117 -0.067 0.000 1.091 114 I CA 0.887 62.143 61.300 -0.074 0.000 1.368 114 I CB -0.912 37.032 38.000 -0.094 0.000 1.058 114 I HN 0.120 nan 8.210 nan 0.000 0.410 115 P HA -0.173 nan 4.420 nan 0.000 0.218 115 P C 1.764 178.973 177.300 -0.152 0.000 1.148 115 P CA 1.064 64.106 63.100 -0.096 0.000 0.822 115 P CB 0.058 31.704 31.700 -0.090 0.000 0.784 116 L N -1.423 119.691 121.223 -0.181 0.000 2.017 116 L HA -0.161 4.222 4.340 0.072 0.000 0.208 116 L C 2.177 178.744 176.870 -0.504 0.000 1.073 116 L CA 2.070 56.689 54.840 -0.368 0.000 0.745 116 L CB -1.096 40.796 42.059 -0.279 0.000 0.894 116 L HN -0.117 nan 8.230 nan 0.000 0.432 117 M N -0.457 119.027 119.600 -0.193 0.000 2.106 117 M HA -0.220 4.303 4.480 0.072 0.000 0.259 117 M C 2.082 178.382 176.300 -0.001 0.000 1.068 117 M CA 1.458 56.768 55.300 0.016 0.000 1.100 117 M CB -1.773 30.917 32.600 0.149 0.000 1.351 117 M HN 0.352 nan 8.290 nan 0.000 0.404 118 N N 0.506 119.176 118.700 -0.049 0.000 2.120 118 N HA -0.110 4.673 4.740 0.072 0.000 0.188 118 N C 1.877 177.325 175.510 -0.104 0.000 1.024 118 N CA 1.885 54.915 53.050 -0.033 0.000 0.852 118 N CB -0.513 37.953 38.487 -0.035 0.000 1.003 118 N HN 0.513 nan 8.380 nan 0.000 0.424 119 S N -0.143 115.437 115.700 -0.200 0.000 2.383 119 S HA -0.088 4.425 4.470 0.072 0.000 0.227 119 S C 2.062 176.526 174.600 -0.226 0.000 1.026 119 S CA 0.569 58.641 58.200 -0.213 0.000 0.981 119 S CB -0.862 62.199 63.200 -0.232 0.000 0.818 119 S HN 0.449 nan 8.310 nan 0.000 0.472 120 Y N 1.644 121.719 120.300 -0.374 0.000 2.200 120 Y HA -0.040 4.550 4.550 0.067 0.000 0.290 120 Y C 3.067 178.292 175.900 -1.124 0.000 1.137 120 Y CA 0.938 58.547 58.100 -0.818 0.000 1.163 120 Y CB -0.266 37.539 38.460 -1.091 0.000 0.988 120 Y HN 0.218 nan 8.280 nan 0.000 0.518 121 R N 0.974 121.231 120.500 -0.405 0.000 2.112 121 R HA -0.274 4.109 4.340 0.072 0.000 0.242 121 R C 1.883 178.100 176.300 -0.140 0.000 1.137 121 R CA 2.340 58.405 56.100 -0.058 0.000 0.944 121 R CB -0.248 30.156 30.300 0.173 0.000 0.857 121 R HN 0.284 nan 8.270 nan 0.000 0.435 122 E N -0.516 119.607 120.200 -0.129 0.000 2.150 122 E HA -0.099 4.294 4.350 0.072 0.000 0.193 122 E C 1.643 178.179 176.600 -0.107 0.000 0.985 122 E CA 1.406 57.756 56.400 -0.084 0.000 0.814 122 E CB -0.021 29.637 29.700 -0.070 0.000 0.752 122 E HN 0.497 nan 8.360 nan 0.000 0.466 123 A N 0.305 123.019 122.820 -0.177 0.000 1.843 123 A HA 0.223 4.586 4.320 0.072 0.000 0.213 123 A C 1.603 179.098 177.584 -0.148 0.000 1.202 123 A CA 1.088 53.037 52.037 -0.146 0.000 0.607 123 A CB -0.883 18.029 19.000 -0.147 0.000 0.847 123 A HN 0.301 nan 8.150 nan 0.000 0.445 124 G N -0.397 108.231 108.800 -0.286 0.000 2.580 124 G HA2 0.483 4.486 3.960 0.072 0.000 0.278 124 G HA3 0.483 4.486 3.960 0.072 0.000 0.278 124 G C -2.630 172.277 174.900 0.011 0.000 1.212 124 G CA -1.177 43.831 45.100 -0.153 0.000 0.939 124 G HN 0.263 nan 8.290 nan 0.000 0.513 125 P HA 0.208 nan 4.420 nan 0.000 0.271 125 P C 0.437 177.829 177.300 0.153 0.000 1.220 125 P CA 0.120 63.289 63.100 0.116 0.000 0.768 125 P CB 1.612 33.382 31.700 0.117 0.000 0.848 126 A N 3.529 126.315 122.820 -0.056 0.000 1.929 126 A HA -0.014 4.349 4.320 0.072 0.000 0.216 126 A C 0.355 177.645 177.584 -0.490 0.000 1.176 126 A CA 1.286 53.106 52.037 -0.363 0.000 0.628 126 A CB -0.706 17.763 19.000 -0.885 0.000 0.816 126 A HN 0.572 nan 8.150 nan 0.000 0.444 127 Y N -0.789 119.591 120.300 0.133 0.000 2.562 127 Y HA 0.521 5.110 4.550 0.064 0.000 0.343 127 Y C -2.343 173.606 175.900 0.082 0.000 1.025 127 Y CA -3.477 54.681 58.100 0.096 0.000 1.082 127 Y CB 0.613 39.119 38.460 0.076 0.000 1.264 127 Y HN -0.013 nan 8.280 nan 0.000 0.478 128 P HA 0.104 nan 4.420 nan 0.000 0.276 128 P C -0.555 176.879 177.300 0.224 0.000 1.230 128 P CA -0.293 62.955 63.100 0.245 0.000 0.776 128 P CB 0.628 32.414 31.700 0.142 0.000 0.888 129 T N 2.226 116.954 114.554 0.289 0.000 2.902 129 T HA 0.046 4.439 4.350 0.072 0.000 0.301 129 T C 0.325 175.127 174.700 0.169 0.000 1.012 129 T CA 0.378 62.622 62.100 0.240 0.000 1.151 129 T CB 0.065 69.116 68.868 0.306 0.000 0.946 129 T HN 0.394 nan 8.240 nan 0.000 0.542 130 E N 2.728 123.020 120.200 0.153 0.000 2.156 130 E HA 0.422 4.815 4.350 0.072 0.000 0.279 130 E C -1.177 175.454 176.600 0.053 0.000 0.965 130 E CA -0.628 55.838 56.400 0.111 0.000 0.789 130 E CB 0.807 30.592 29.700 0.142 0.000 1.098 130 E HN 0.338 nan 8.360 nan 0.000 0.397 131 V N 5.837 125.719 119.914 -0.054 0.000 2.370 131 V HA 0.374 4.537 4.120 0.072 0.000 0.283 131 V C -0.229 175.709 176.094 -0.259 0.000 1.023 131 V CA -0.814 61.328 62.300 -0.264 0.000 0.857 131 V CB 0.994 32.628 31.823 -0.315 0.000 0.985 131 V HN 0.629 nan 8.190 nan 0.000 0.443 132 I N 4.498 124.860 120.570 -0.347 0.000 2.315 132 I HA 0.388 4.601 4.170 0.072 0.000 0.291 132 I C 0.069 175.871 176.117 -0.526 0.000 1.006 132 I CA 0.228 61.290 61.300 -0.397 0.000 1.265 132 I CB 1.167 38.939 38.000 -0.380 0.000 1.387 132 I HN 0.620 nan 8.210 nan 0.000 0.475 133 D N 7.564 127.691 120.400 -0.455 0.000 2.473 133 D HA 0.322 5.005 4.640 0.072 0.000 0.253 133 D C -1.078 174.969 176.300 -0.422 0.000 1.233 133 D CA -0.252 53.487 54.000 -0.436 0.000 0.908 133 D CB 1.228 41.872 40.800 -0.259 0.000 1.170 133 D HN 0.377 nan 8.370 nan 0.000 0.558 134 E N 2.413 122.225 120.200 -0.646 0.000 2.356 134 E HA 0.242 4.635 4.350 0.072 0.000 0.275 134 E C -0.564 175.889 176.600 -0.245 0.000 0.904 134 E CA -0.695 55.479 56.400 -0.377 0.000 0.757 134 E CB 1.727 31.209 29.700 -0.363 0.000 1.232 134 E HN 0.280 nan 8.360 nan 0.000 0.442 135 F N 1.147 121.203 119.950 0.178 0.000 2.444 135 F HA 0.468 5.040 4.527 0.075 0.000 0.331 135 F C 0.828 176.808 175.800 0.299 0.000 1.167 135 F CA 0.128 58.291 58.000 0.273 0.000 1.262 135 F CB 0.790 39.916 39.000 0.210 0.000 1.196 135 F HN 0.463 nan 8.300 nan 0.000 0.583 136 A N 0.362 123.484 122.820 0.503 0.000 2.539 136 A HA 0.706 5.069 4.320 0.072 0.000 0.296 136 A C -1.013 176.692 177.584 0.201 0.000 1.073 136 A CA -0.785 51.392 52.037 0.233 0.000 0.700 136 A CB 0.954 19.874 19.000 -0.134 0.000 1.296 136 A HN 0.615 nan 8.150 nan 0.000 0.405 137 T N 1.234 115.855 114.554 0.111 0.000 2.837 137 T HA 0.541 4.934 4.350 0.072 0.000 0.285 137 T C 0.026 174.768 174.700 0.071 0.000 0.984 137 T CA -0.081 62.073 62.100 0.090 0.000 1.049 137 T CB 0.513 69.418 68.868 0.061 0.000 0.947 137 T HN 0.400 nan 8.240 nan 0.000 0.472 138 I N 3.567 124.193 120.570 0.093 0.000 2.347 138 I HA 0.125 4.338 4.170 0.072 0.000 0.294 138 I C 1.759 177.925 176.117 0.082 0.000 1.090 138 I CA -0.314 61.046 61.300 0.100 0.000 1.314 138 I CB 0.740 38.822 38.000 0.136 0.000 1.423 138 I HN 0.875 nan 8.210 nan 0.000 0.503 139 T N 3.206 117.809 114.554 0.083 0.000 3.107 139 T HA 0.190 4.583 4.350 0.072 0.000 0.249 139 T C 0.035 174.823 174.700 0.147 0.000 1.096 139 T CA -0.010 62.134 62.100 0.074 0.000 1.012 139 T CB -0.045 68.840 68.868 0.029 0.000 0.977 139 T HN 0.363 nan 8.240 nan 0.000 0.527 140 F N 0.859 120.771 119.950 -0.064 0.000 2.688 140 F HA 0.487 5.057 4.527 0.071 0.000 0.332 140 F C -2.282 173.471 175.800 -0.078 0.000 1.131 140 F CA -1.138 56.800 58.000 -0.104 0.000 1.113 140 F CB 1.159 40.039 39.000 -0.201 0.000 1.359 140 F HN -0.062 nan 8.300 nan 0.000 0.551 141 V N 6.118 125.699 119.914 -0.554 0.000 2.638 141 V HA 0.807 4.970 4.120 0.072 0.000 0.306 141 V C -0.832 174.925 176.094 -0.560 0.000 1.052 141 V CA -0.828 61.239 62.300 -0.389 0.000 0.885 141 V CB 1.991 33.734 31.823 -0.133 0.000 0.999 141 V HN 0.888 nan 8.190 nan 0.000 0.424 142 R N 1.178 121.463 120.500 -0.359 0.000 2.817 142 R HA 0.697 5.080 4.340 0.072 0.000 0.268 142 R C -1.593 174.703 176.300 -0.005 0.000 1.027 142 R CA -0.898 55.080 56.100 -0.204 0.000 0.928 142 R CB 2.135 32.311 30.300 -0.206 0.000 1.228 142 R HN 0.560 nan 8.270 nan 0.000 0.469 143 D N 0.078 120.487 120.400 0.015 0.000 2.217 143 D HA 0.293 4.977 4.640 0.072 0.000 0.243 143 D C -0.276 176.068 176.300 0.073 0.000 1.054 143 D CA -0.526 53.510 54.000 0.060 0.000 0.838 143 D CB 1.945 42.767 40.800 0.035 0.000 1.162 143 D HN 0.600 nan 8.370 nan 0.000 0.472 144 C N 2.476 121.845 119.300 0.114 0.000 3.183 144 C HA 0.468 4.971 4.460 0.072 0.000 0.285 144 C C 1.005 176.041 174.990 0.077 0.000 1.313 144 C CA 0.338 59.391 59.018 0.058 0.000 1.711 144 C CB -0.700 26.997 27.740 -0.071 0.000 2.135 144 C HN 0.875 nan 8.230 nan 0.000 0.651 145 G N 1.083 109.951 108.800 0.113 0.000 2.758 145 G HA2 0.293 4.296 3.960 0.072 0.000 0.686 145 G HA3 0.293 4.296 3.960 0.072 0.000 0.686 145 G C -0.352 174.657 174.900 0.181 0.000 1.389 145 G CA -0.393 44.769 45.100 0.104 0.000 0.845 145 G HN 0.919 nan 8.290 nan 0.000 0.572 146 A N 0.057 122.941 122.820 0.107 0.000 2.304 146 A HA 0.736 5.099 4.320 0.072 0.000 0.271 146 A C 1.174 178.835 177.584 0.129 0.000 1.091 146 A CA 0.761 52.847 52.037 0.081 0.000 0.812 146 A CB 0.003 19.006 19.000 0.005 0.000 1.056 146 A HN 2.143 nan 8.150 nan 0.000 0.489 147 N N -0.579 118.197 118.700 0.128 0.000 2.725 147 N HA -0.179 4.604 4.740 0.072 0.000 0.249 147 N C -0.457 175.140 175.510 0.145 0.000 1.103 147 N CA 0.853 53.973 53.050 0.116 0.000 0.707 147 N CB -1.074 37.445 38.487 0.054 0.000 1.043 147 N HN 0.675 nan 8.380 nan 0.000 0.553 148 N N 1.290 120.132 118.700 0.235 0.000 2.500 148 N HA 0.080 4.863 4.740 0.072 0.000 0.236 148 N C 0.458 175.968 175.510 0.000 0.000 1.022 148 N CA -0.106 52.984 53.050 0.066 0.000 0.935 148 N CB 0.769 39.239 38.487 -0.027 0.000 1.147 148 N HN 0.098 nan 8.380 nan 0.000 0.512 149 E N 1.420 121.628 120.200 0.012 0.000 2.511 149 E HA 0.034 4.427 4.350 0.072 0.000 0.196 149 E C 0.463 177.039 176.600 -0.039 0.000 1.066 149 E CA 0.333 56.744 56.400 0.018 0.000 0.871 149 E CB 0.271 29.993 29.700 0.036 0.000 0.863 149 E HN 0.498 nan 8.360 nan 0.000 0.520 150 S N -0.033 115.610 115.700 -0.095 0.000 2.503 150 S HA -0.001 4.512 4.470 0.072 0.000 0.217 150 S C 2.084 176.572 174.600 -0.188 0.000 0.999 150 S CA -0.002 58.129 58.200 -0.114 0.000 0.914 150 S CB 0.331 63.475 63.200 -0.092 0.000 0.782 150 S HN 0.046 nan 8.310 nan 0.000 0.520 151 V N 1.773 121.493 119.914 -0.323 0.000 2.261 151 V HA -0.002 4.161 4.120 0.072 0.000 0.246 151 V C 0.859 176.755 176.094 -0.329 0.000 1.047 151 V CA 1.240 63.238 62.300 -0.504 0.000 1.015 151 V CB -0.328 30.828 31.823 -1.112 0.000 0.642 151 V HN 0.438 nan 8.190 nan 0.000 0.446 152 I N -0.028 120.431 120.570 -0.184 0.000 2.420 152 I HA 0.541 4.754 4.170 0.072 0.000 0.282 152 I C 0.119 176.224 176.117 -0.020 0.000 1.019 152 I CA 0.077 61.338 61.300 -0.066 0.000 1.130 152 I CB 1.399 39.468 38.000 0.115 0.000 1.262 152 I HN 0.158 nan 8.210 nan 0.000 0.454 153 A N 5.074 127.757 122.820 -0.228 0.000 2.665 153 A HA 0.430 4.793 4.320 0.072 0.000 0.268 153 A C 0.061 177.346 177.584 -0.498 0.000 1.044 153 A CA -0.116 51.805 52.037 -0.193 0.000 0.993 153 A CB 0.021 18.946 19.000 -0.125 0.000 1.229 153 A HN 0.761 nan 8.150 nan 0.000 0.576 154 C N -2.759 115.917 119.300 -1.040 0.000 3.311 154 C HA 0.873 5.376 4.460 0.072 0.000 0.325 154 C C 0.343 174.169 174.990 -1.940 0.000 1.352 154 C CA -0.620 57.638 59.018 -1.268 0.000 1.308 154 C CB 0.805 28.167 27.740 -0.631 0.000 1.619 154 C HN 1.327 nan 8.230 nan 0.000 0.469 155 A N 0.881 122.734 122.820 -1.612 0.000 2.466 155 A HA 0.559 4.922 4.320 0.072 0.000 0.238 155 A C 1.506 178.606 177.584 -0.807 0.000 1.074 155 A CA 0.442 51.740 52.037 -1.230 0.000 0.774 155 A CB -0.132 18.583 19.000 -0.475 0.000 1.015 155 A HN 2.484 nan 8.150 nan 0.000 0.498 156 A N 1.341 123.727 122.820 -0.722 0.000 2.076 156 A HA -0.088 4.275 4.320 0.072 0.000 0.220 156 A C 2.277 179.609 177.584 -0.420 0.000 1.160 156 A CA 2.268 53.891 52.037 -0.690 0.000 0.653 156 A CB -0.972 17.486 19.000 -0.903 0.000 0.801 156 A HN 1.646 nan 8.150 nan 0.000 0.455 157 S N -0.307 115.200 115.700 -0.322 0.000 2.447 157 S HA -0.102 4.411 4.470 0.072 0.000 0.233 157 S C 1.247 175.726 174.600 -0.201 0.000 1.006 157 S CA 1.208 59.285 58.200 -0.205 0.000 0.957 157 S CB -0.264 62.849 63.200 -0.146 0.000 0.773 157 S HN 0.708 nan 8.310 nan 0.000 0.507 158 E N 0.491 120.529 120.200 -0.271 0.000 2.474 158 E HA 0.318 4.711 4.350 0.072 0.000 0.195 158 E C -0.208 176.249 176.600 -0.239 0.000 1.039 158 E CA -0.252 56.007 56.400 -0.235 0.000 0.881 158 E CB 0.125 29.676 29.700 -0.249 0.000 0.970 158 E HN 0.520 nan 8.360 nan 0.000 0.486 159 L N 1.662 122.714 121.223 -0.286 0.000 2.421 159 L HA 0.293 4.676 4.340 0.072 0.000 0.263 159 L C -2.013 174.780 176.870 -0.129 0.000 1.122 159 L CA -2.236 52.441 54.840 -0.271 0.000 0.804 159 L CB 0.033 41.788 42.059 -0.507 0.000 1.150 159 L HN -0.193 nan 8.230 nan 0.000 0.457 160 P HA 0.037 nan 4.420 nan 0.000 0.266 160 P C -0.128 177.193 177.300 0.034 0.000 1.195 160 P CA -0.070 63.031 63.100 0.002 0.000 0.768 160 P CB 0.475 32.194 31.700 0.032 0.000 0.838 161 K N 2.037 122.444 120.400 0.011 0.000 2.152 161 K HA -0.167 4.196 4.320 0.072 0.000 0.206 161 K C 1.262 177.883 176.600 0.035 0.000 1.048 161 K CA 1.497 57.793 56.287 0.015 0.000 0.933 161 K CB -0.389 32.110 32.500 -0.001 0.000 0.721 161 K HN 0.525 nan 8.250 nan 0.000 0.447 162 N N 1.109 119.827 118.700 0.031 0.000 2.362 162 N HA -0.086 4.697 4.740 0.072 0.000 0.204 162 N C -0.161 175.354 175.510 0.010 0.000 1.166 162 N CA -0.292 52.766 53.050 0.013 0.000 0.831 162 N CB -0.440 38.041 38.487 -0.010 0.000 1.008 162 N HN 0.035 nan 8.380 nan 0.000 0.472 163 F N 3.039 122.928 119.950 -0.102 0.000 2.629 163 F HA 0.097 4.667 4.527 0.072 0.000 0.377 163 F C -1.396 174.281 175.800 -0.205 0.000 1.101 163 F CA -1.394 56.516 58.000 -0.151 0.000 1.301 163 F CB 0.753 39.687 39.000 -0.110 0.000 1.062 163 F HN 0.059 nan 8.300 nan 0.000 0.583 164 P HA 0.130 nan 4.420 nan 0.000 0.254 164 P C -0.082 176.770 177.300 -0.747 0.000 1.620 164 P CA 0.107 62.273 63.100 -1.556 0.000 1.050 164 P CB 0.173 30.449 31.700 -2.374 0.000 1.539 165 D N 0.162 120.341 120.400 -0.368 0.000 2.310 165 D HA -0.078 4.605 4.640 0.072 0.000 0.212 165 D C 0.773 177.010 176.300 -0.106 0.000 0.965 165 D CA 0.690 54.588 54.000 -0.171 0.000 0.879 165 D CB -0.273 40.468 40.800 -0.098 0.000 0.921 165 D HN 0.514 nan 8.370 nan 0.000 0.510 166 N N 0.000 118.632 118.700 -0.114 0.000 1.763 166 N HA 0.000 4.783 4.740 0.072 0.000 0.220 166 N CA 0.000 53.020 53.050 -0.049 0.000 0.885 166 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 166 N HN 0.000 nan 8.380 nan 0.000 0.667