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 2poy_1_C DATA FIRST_RESID 18 DATA SEQUENCE GNPVVYFDIS IGQTPAGRIT MELFADKVPI TAENFRALCT GEKGMGQSGK DATA SEQUENCE PLCYTGSFFH RIIPQFMIQG GDFTRGDGTG GESIYGXKFR DENFVYTHDA DATA SEQUENCE PFLLSMANAG PNTNGSQFFI TTVPCPWLDG KHVVFGKVLE GMEVVKSIEK DATA SEQUENCE CGSQNGKPTK SVCITASGV 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 18 G C 0.000 174.926 174.900 0.044 0.000 0.946 18 G CA 0.000 45.120 45.100 0.033 0.000 0.502 19 N N 2.495 121.231 118.700 0.060 0.000 2.356 19 N HA 0.233 4.971 4.740 -0.004 0.000 0.252 19 N C -2.239 173.303 175.510 0.052 0.000 1.241 19 N CA -0.399 52.697 53.050 0.077 0.000 0.861 19 N CB 0.863 39.423 38.487 0.121 0.000 1.075 19 N HN 0.117 nan 8.380 nan 0.000 0.461 20 P HA 0.055 nan 4.420 nan 0.000 0.268 20 P C -0.578 176.734 177.300 0.019 0.000 1.205 20 P CA -0.074 63.047 63.100 0.036 0.000 0.771 20 P CB 0.602 32.329 31.700 0.045 0.000 0.858 21 V N 3.690 123.615 119.914 0.018 0.000 2.459 21 V HA 0.462 4.579 4.120 -0.004 0.000 0.295 21 V C 0.500 176.614 176.094 0.033 0.000 1.029 21 V CA -0.538 61.765 62.300 0.006 0.000 0.874 21 V CB 1.789 33.613 31.823 0.003 0.000 0.985 21 V HN 0.473 nan 8.190 nan 0.000 0.438 22 V N 3.002 122.925 119.914 0.015 0.000 3.126 22 V HA 0.872 4.990 4.120 -0.004 0.000 0.314 22 V C -1.117 174.995 176.094 0.029 0.000 1.138 22 V CA -0.925 61.389 62.300 0.023 0.000 1.034 22 V CB 1.959 33.773 31.823 -0.014 0.000 1.075 22 V HN 0.938 nan 8.190 nan 0.000 0.442 23 Y N -0.454 119.764 120.300 -0.138 0.000 2.562 23 Y HA 0.887 5.435 4.550 -0.004 0.000 0.345 23 Y C -2.069 173.807 175.900 -0.041 0.000 1.045 23 Y CA -1.646 56.378 58.100 -0.128 0.000 1.028 23 Y CB 1.896 40.339 38.460 -0.029 0.000 1.297 23 Y HN 0.541 nan 8.280 nan 0.000 0.463 24 F N 1.899 121.923 119.950 0.122 0.000 2.495 24 F HA 0.437 4.961 4.527 -0.004 0.000 0.327 24 F C -0.553 175.369 175.800 0.204 0.000 1.103 24 F CA -1.477 56.565 58.000 0.069 0.000 0.949 24 F CB 1.737 40.821 39.000 0.140 0.000 1.142 24 F HN 0.528 nan 8.300 nan 0.000 0.457 25 D N 3.442 124.064 120.400 0.370 0.000 2.177 25 D HA 0.437 5.074 4.640 -0.004 0.000 0.247 25 D C -0.274 176.135 176.300 0.181 0.000 1.063 25 D CA -0.015 54.147 54.000 0.269 0.000 0.867 25 D CB 1.869 42.812 40.800 0.239 0.000 1.168 25 D HN 0.107 nan 8.370 nan 0.000 0.445 26 I N 1.344 122.004 120.570 0.150 0.000 2.474 26 I HA 0.251 4.418 4.170 -0.004 0.000 0.294 26 I C 0.407 176.573 176.117 0.082 0.000 1.005 26 I CA -0.729 60.640 61.300 0.115 0.000 1.113 26 I CB 1.575 39.642 38.000 0.112 0.000 1.289 26 I HN 0.267 nan 8.210 nan 0.000 0.436 27 S N 6.386 122.132 115.700 0.076 0.000 2.513 27 S HA 0.814 5.281 4.470 -0.004 0.000 0.299 27 S C -0.790 173.866 174.600 0.092 0.000 1.087 27 S CA -0.712 57.532 58.200 0.074 0.000 1.012 27 S CB 2.157 65.398 63.200 0.069 0.000 1.044 27 S HN 0.428 nan 8.310 nan 0.000 0.485 28 I N 1.956 122.572 120.570 0.077 0.000 2.418 28 I HA 0.530 4.697 4.170 -0.004 0.000 0.287 28 I C 0.918 177.077 176.117 0.070 0.000 1.008 28 I CA -0.515 60.831 61.300 0.077 0.000 1.104 28 I CB 1.499 39.529 38.000 0.051 0.000 1.264 28 I HN 1.135 nan 8.210 nan 0.000 0.438 29 G N 5.092 113.940 108.800 0.080 0.000 2.390 29 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.299 29 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.299 29 G C 0.530 175.469 174.900 0.065 0.000 1.002 29 G CA 0.744 45.883 45.100 0.065 0.000 0.979 29 G HN 0.861 nan 8.290 nan 0.000 0.513 30 Q N -2.469 117.381 119.800 0.083 0.000 2.468 30 Q HA -0.195 4.142 4.340 -0.004 0.000 0.256 30 Q C 0.316 176.349 176.000 0.055 0.000 0.984 30 Q CA 1.448 57.295 55.803 0.073 0.000 1.110 30 Q CB -1.942 26.837 28.738 0.068 0.000 1.527 30 Q HN 0.696 nan 8.270 nan 0.000 0.535 31 T N 1.287 115.873 114.554 0.053 0.000 2.779 31 T HA 0.443 4.791 4.350 -0.004 0.000 0.280 31 T C -2.457 172.270 174.700 0.045 0.000 0.987 31 T CA -1.462 60.664 62.100 0.042 0.000 0.966 31 T CB 1.532 70.422 68.868 0.036 0.000 0.933 31 T HN -0.138 nan 8.240 nan 0.000 0.442 32 P HA 0.227 nan 4.420 nan 0.000 0.263 32 P C -0.188 177.136 177.300 0.040 0.000 1.195 32 P CA -0.024 63.102 63.100 0.044 0.000 0.762 32 P CB 0.500 32.223 31.700 0.038 0.000 0.799 33 A N 3.197 126.045 122.820 0.046 0.000 2.469 33 A HA 0.608 4.926 4.320 -0.004 0.000 0.245 33 A C 0.879 178.486 177.584 0.038 0.000 1.221 33 A CA 0.580 52.639 52.037 0.038 0.000 0.946 33 A CB -0.387 18.635 19.000 0.037 0.000 1.049 33 A HN 0.716 nan 8.150 nan 0.000 0.529 34 G N -0.644 108.186 108.800 0.050 0.000 2.434 34 G HA2 0.091 4.049 3.960 -0.004 0.000 0.671 34 G HA3 0.091 4.049 3.960 -0.004 0.000 0.671 34 G C -0.574 174.375 174.900 0.082 0.000 1.280 34 G CA -0.365 44.764 45.100 0.049 0.000 0.975 34 G HN 0.707 nan 8.290 nan 0.000 0.510 35 R N -0.605 119.939 120.500 0.072 0.000 2.514 35 R HA 0.740 5.077 4.340 -0.004 0.000 0.301 35 R C -0.401 175.953 176.300 0.090 0.000 0.962 35 R CA -0.917 55.253 56.100 0.117 0.000 0.882 35 R CB 0.839 31.180 30.300 0.067 0.000 1.143 35 R HN 0.512 nan 8.270 nan 0.000 0.452 36 I N 3.639 124.299 120.570 0.149 0.000 2.362 36 I HA 0.235 4.402 4.170 -0.004 0.000 0.289 36 I C 0.004 176.154 176.117 0.054 0.000 0.994 36 I CA -0.698 60.651 61.300 0.081 0.000 1.158 36 I CB 2.064 40.144 38.000 0.135 0.000 1.315 36 I HN 0.668 nan 8.210 nan 0.000 0.451 37 T N 4.155 118.702 114.554 -0.012 0.000 2.794 37 T HA 0.757 5.104 4.350 -0.004 0.000 0.280 37 T C -0.519 174.125 174.700 -0.093 0.000 0.987 37 T CA -0.769 61.316 62.100 -0.025 0.000 0.993 37 T CB 1.292 70.141 68.868 -0.032 0.000 0.939 37 T HN 0.426 nan 8.240 nan 0.000 0.449 38 M N 2.597 122.120 119.600 -0.128 0.000 2.393 38 M HA 0.428 4.906 4.480 -0.004 0.000 0.316 38 M C -0.181 176.010 176.300 -0.181 0.000 1.087 38 M CA -0.663 54.513 55.300 -0.206 0.000 0.937 38 M CB 2.577 34.991 32.600 -0.310 0.000 1.668 38 M HN 0.765 nan 8.290 nan 0.000 0.438 39 E N 3.440 123.510 120.200 -0.216 0.000 2.283 39 E HA 0.472 4.820 4.350 -0.004 0.000 0.278 39 E C -1.646 174.717 176.600 -0.395 0.000 1.027 39 E CA -0.421 55.865 56.400 -0.190 0.000 0.843 39 E CB 0.918 30.579 29.700 -0.064 0.000 1.062 39 E HN 0.611 nan 8.360 nan 0.000 0.401 40 L N 4.583 125.667 121.223 -0.231 0.000 2.296 40 L HA 0.318 4.655 4.340 -0.004 0.000 0.286 40 L C -0.414 176.439 176.870 -0.029 0.000 1.023 40 L CA -0.953 53.740 54.840 -0.245 0.000 0.812 40 L CB 0.837 42.882 42.059 -0.024 0.000 1.223 40 L HN 0.624 nan 8.230 nan 0.000 0.421 41 F N 2.245 122.181 119.950 -0.023 0.000 2.705 41 F HA 0.175 4.699 4.527 -0.004 0.000 0.355 41 F C 1.531 177.393 175.800 0.104 0.000 1.172 41 F CA -0.601 57.403 58.000 0.006 0.000 1.332 41 F CB -0.922 38.021 39.000 -0.096 0.000 1.621 41 F HN 0.601 nan 8.300 nan 0.000 0.605 42 A N 0.469 123.431 122.820 0.237 0.000 2.019 42 A HA -0.225 4.093 4.320 -0.004 0.000 0.219 42 A C 2.086 179.758 177.584 0.148 0.000 1.164 42 A CA 1.785 53.920 52.037 0.163 0.000 0.644 42 A CB -0.497 18.570 19.000 0.112 0.000 0.805 42 A HN 0.490 nan 8.150 nan 0.000 0.449 43 D N -0.348 120.147 120.400 0.158 0.000 2.219 43 D HA -0.140 4.498 4.640 -0.004 0.000 0.205 43 D C 1.484 177.850 176.300 0.111 0.000 0.970 43 D CA 1.451 55.520 54.000 0.114 0.000 0.851 43 D CB -0.171 40.685 40.800 0.094 0.000 0.943 43 D HN 0.443 nan 8.370 nan 0.000 0.488 44 K N -0.209 120.299 120.400 0.181 0.000 2.435 44 K HA 0.168 4.485 4.320 -0.004 0.000 0.199 44 K C 0.394 177.086 176.600 0.154 0.000 1.153 44 K CA 0.375 56.741 56.287 0.132 0.000 0.974 44 K CB 2.272 34.812 32.500 0.067 0.000 0.997 44 K HN 0.199 nan 8.250 nan 0.000 0.547 45 V N 0.084 120.137 119.914 0.232 0.000 2.468 45 V HA 0.235 4.352 4.120 -0.004 0.000 0.256 45 V C -2.150 174.036 176.094 0.153 0.000 0.998 45 V CA -1.414 61.002 62.300 0.192 0.000 1.114 45 V CB 0.924 32.909 31.823 0.270 0.000 1.378 45 V HN -0.160 nan 8.190 nan 0.000 0.573 46 P HA -0.126 nan 4.420 nan 0.000 0.216 46 P C 1.608 178.942 177.300 0.057 0.000 1.150 46 P CA 1.418 64.564 63.100 0.076 0.000 0.837 46 P CB 0.651 32.379 31.700 0.046 0.000 0.786 47 I N -0.345 120.241 120.570 0.026 0.000 2.233 47 I HA -0.161 4.006 4.170 -0.004 0.000 0.243 47 I C 2.347 178.478 176.117 0.023 0.000 1.093 47 I CA 1.660 62.938 61.300 -0.036 0.000 1.380 47 I CB -1.203 36.704 38.000 -0.155 0.000 1.067 47 I HN -0.038 nan 8.210 nan 0.000 0.413 48 T N 0.712 115.332 114.554 0.108 0.000 2.821 48 T HA -0.077 4.271 4.350 -0.004 0.000 0.267 48 T C 2.027 176.688 174.700 -0.065 0.000 1.046 48 T CA 1.333 63.508 62.100 0.125 0.000 1.139 48 T CB -0.244 68.710 68.868 0.144 0.000 0.871 48 T HN 0.439 nan 8.240 nan 0.000 0.454 49 A N 1.391 124.237 122.820 0.042 0.000 1.929 49 A HA -0.037 4.281 4.320 -0.004 0.000 0.216 49 A C 2.199 179.841 177.584 0.095 0.000 1.176 49 A CA 1.716 53.811 52.037 0.097 0.000 0.628 49 A CB -0.448 18.640 19.000 0.147 0.000 0.816 49 A HN 0.452 nan 8.150 nan 0.000 0.444 50 E N 0.644 120.882 120.200 0.064 0.000 2.107 50 E HA -0.167 4.181 4.350 -0.004 0.000 0.191 50 E C 1.759 178.330 176.600 -0.049 0.000 0.982 50 E CA 1.391 57.812 56.400 0.035 0.000 0.809 50 E CB -0.429 29.307 29.700 0.060 0.000 0.756 50 E HN 0.583 nan 8.360 nan 0.000 0.459 51 N N -0.605 118.031 118.700 -0.106 0.000 2.061 51 N HA -0.215 4.522 4.740 -0.004 0.000 0.193 51 N C 1.568 177.026 175.510 -0.087 0.000 1.030 51 N CA 1.749 54.650 53.050 -0.249 0.000 0.856 51 N CB -0.515 37.821 38.487 -0.251 0.000 1.023 51 N HN 0.268 nan 8.380 nan 0.000 0.424 52 F N 1.109 120.993 119.950 -0.109 0.000 2.113 52 F HA 0.052 4.576 4.527 -0.004 0.000 0.297 52 F C 2.650 178.459 175.800 0.014 0.000 1.103 52 F CA 1.177 59.188 58.000 0.017 0.000 1.248 52 F CB -0.338 38.684 39.000 0.036 0.000 0.999 52 F HN -0.001 nan 8.300 nan 0.000 0.475 53 R N 0.358 120.959 120.500 0.167 0.000 2.091 53 R HA -0.211 4.126 4.340 -0.004 0.000 0.238 53 R C 2.269 178.526 176.300 -0.071 0.000 1.136 53 R CA 1.450 57.584 56.100 0.057 0.000 0.959 53 R CB -0.682 29.652 30.300 0.056 0.000 0.856 53 R HN 0.392 nan 8.270 nan 0.000 0.437 54 A N 1.111 123.862 122.820 -0.116 0.000 1.877 54 A HA -0.125 4.192 4.320 -0.004 0.000 0.216 54 A C 2.233 179.661 177.584 -0.261 0.000 1.186 54 A CA 1.197 53.129 52.037 -0.175 0.000 0.620 54 A CB -0.584 18.294 19.000 -0.203 0.000 0.822 54 A HN 0.343 nan 8.150 nan 0.000 0.443 55 L N -0.728 120.274 121.223 -0.368 0.000 2.265 55 L HA -0.232 4.105 4.340 -0.004 0.000 0.215 55 L C 2.523 179.083 176.870 -0.517 0.000 1.117 55 L CA 0.798 55.264 54.840 -0.622 0.000 0.782 55 L CB -0.684 40.753 42.059 -1.037 0.000 0.914 55 L HN 0.505 nan 8.230 nan 0.000 0.441 56 C N -0.671 118.460 119.300 -0.281 0.000 2.486 56 C HA -0.111 4.347 4.460 -0.004 0.000 0.279 56 C C 3.067 177.969 174.990 -0.147 0.000 1.302 56 C CA 1.362 60.309 59.018 -0.118 0.000 1.720 56 C CB -0.828 26.845 27.740 -0.111 0.000 2.030 56 C HN 0.657 nan 8.230 nan 0.000 0.490 57 T N -2.065 112.401 114.554 -0.146 0.000 2.942 57 T HA 0.210 4.557 4.350 -0.004 0.000 0.265 57 T C 1.634 176.250 174.700 -0.140 0.000 1.062 57 T CA 1.545 63.573 62.100 -0.119 0.000 1.139 57 T CB -0.487 68.329 68.868 -0.086 0.000 0.883 57 T HN 1.021 nan 8.240 nan 0.000 0.468 58 G N 2.222 110.908 108.800 -0.190 0.000 2.147 58 G HA2 -0.314 3.643 3.960 -0.004 0.000 0.244 58 G HA3 -0.314 3.643 3.960 -0.004 0.000 0.244 58 G C 0.592 175.395 174.900 -0.161 0.000 1.005 58 G CA 0.607 45.582 45.100 -0.208 0.000 0.713 58 G HN 0.808 nan 8.290 nan 0.000 0.515 59 E N -0.385 119.731 120.200 -0.139 0.000 2.204 59 E HA -0.038 4.310 4.350 -0.004 0.000 0.194 59 E C 1.324 177.861 176.600 -0.106 0.000 0.989 59 E CA 0.791 57.129 56.400 -0.104 0.000 0.824 59 E CB -0.097 29.552 29.700 -0.084 0.000 0.756 59 E HN 0.274 nan 8.360 nan 0.000 0.477 60 K N 1.606 121.927 120.400 -0.132 0.000 2.627 60 K HA 0.146 4.464 4.320 -0.004 0.000 0.212 60 K C 1.093 177.622 176.600 -0.118 0.000 1.041 60 K CA 0.549 56.764 56.287 -0.121 0.000 1.205 60 K CB -0.209 32.205 32.500 -0.143 0.000 0.936 60 K HN 0.335 nan 8.250 nan 0.000 0.489 61 G N 2.244 110.975 108.800 -0.116 0.000 2.678 61 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.362 61 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.362 61 G C 0.326 175.154 174.900 -0.119 0.000 1.169 61 G CA 0.526 45.562 45.100 -0.107 0.000 0.933 61 G HN 0.298 nan 8.290 nan 0.000 0.587 62 M N 1.718 121.266 119.600 -0.087 0.000 2.342 62 M HA 0.580 5.058 4.480 -0.004 0.000 0.332 62 M C 0.812 177.078 176.300 -0.056 0.000 1.166 62 M CA 0.311 55.568 55.300 -0.072 0.000 1.086 62 M CB 0.810 33.381 32.600 -0.048 0.000 1.541 62 M HN 0.866 nan 8.290 nan 0.000 0.462 63 G N 0.525 109.306 108.800 -0.032 0.000 2.816 63 G HA2 0.438 4.395 3.960 -0.004 0.000 0.288 63 G HA3 0.438 4.395 3.960 -0.004 0.000 0.288 63 G C 0.082 174.995 174.900 0.021 0.000 1.334 63 G CA -0.314 44.786 45.100 0.000 0.000 0.978 63 G HN 0.727 nan 8.290 nan 0.000 0.493 64 Q N -0.460 119.358 119.800 0.029 0.000 2.170 64 Q HA -0.135 4.202 4.340 -0.004 0.000 0.203 64 Q C 2.774 178.793 176.000 0.033 0.000 0.976 64 Q CA 1.797 57.616 55.803 0.027 0.000 0.858 64 Q CB -0.071 28.684 28.738 0.029 0.000 0.907 64 Q HN 0.617 nan 8.270 nan 0.000 0.433 65 S N -1.297 114.433 115.700 0.050 0.000 2.423 65 S HA -0.003 4.464 4.470 -0.004 0.000 0.231 65 S C 1.529 176.155 174.600 0.043 0.000 1.014 65 S CA 0.985 59.213 58.200 0.047 0.000 0.965 65 S CB 0.262 63.500 63.200 0.063 0.000 0.785 65 S HN 0.552 nan 8.310 nan 0.000 0.495 66 G N 0.237 109.064 108.800 0.045 0.000 2.699 66 G HA2 -0.126 3.831 3.960 -0.004 0.000 0.198 66 G HA3 -0.126 3.831 3.960 -0.004 0.000 0.198 66 G C -0.133 174.788 174.900 0.036 0.000 1.033 66 G CA -0.290 44.831 45.100 0.034 0.000 0.728 66 G HN 0.535 nan 8.290 nan 0.000 0.484 67 K N 1.677 122.118 120.400 0.068 0.000 2.095 67 K HA 0.661 4.978 4.320 -0.004 0.000 0.252 67 K C -2.499 174.101 176.600 0.000 0.000 0.977 67 K CA -1.976 54.345 56.287 0.058 0.000 0.900 67 K CB 1.138 33.721 32.500 0.138 0.000 1.060 67 K HN 0.107 nan 8.250 nan 0.000 0.449 68 P HA 0.078 nan 4.420 nan 0.000 0.272 68 P C -0.686 176.351 177.300 -0.439 0.000 1.240 68 P CA -0.236 62.741 63.100 -0.206 0.000 0.791 68 P CB 0.400 31.974 31.700 -0.210 0.000 0.978 69 L N 1.340 122.314 121.223 -0.415 0.000 2.422 69 L HA 0.327 4.664 4.340 -0.004 0.000 0.256 69 L C 0.088 176.550 176.870 -0.679 0.000 1.202 69 L CA -0.025 54.472 54.840 -0.571 0.000 1.119 69 L CB -0.267 41.623 42.059 -0.280 0.000 1.383 69 L HN 0.362 nan 8.230 nan 0.000 0.411 70 C N -0.207 118.501 119.300 -0.987 0.000 3.082 70 C HA 0.358 4.816 4.460 -0.004 0.000 0.324 70 C C 0.936 175.479 174.990 -0.745 0.000 1.210 70 C CA -0.497 58.097 59.018 -0.707 0.000 1.366 70 C CB 1.518 29.004 27.740 -0.424 0.000 1.756 70 C HN 0.653 nan 8.230 nan 0.000 0.485 71 Y N 1.462 121.549 120.300 -0.355 0.000 2.420 71 Y HA 0.105 4.652 4.550 -0.004 0.000 0.292 71 Y C 1.917 177.644 175.900 -0.288 0.000 1.119 71 Y CA 0.809 58.758 58.100 -0.252 0.000 1.229 71 Y CB -0.541 37.791 38.460 -0.214 0.000 1.026 71 Y HN 0.628 nan 8.280 nan 0.000 0.554 72 T N 0.509 114.993 114.554 -0.117 0.000 2.871 72 T HA 0.296 4.643 4.350 -0.004 0.000 0.296 72 T C 1.308 175.902 174.700 -0.176 0.000 0.998 72 T CA 1.338 63.349 62.100 -0.148 0.000 1.162 72 T CB -0.011 68.783 68.868 -0.123 0.000 0.947 72 T HN 0.663 nan 8.240 nan 0.000 0.536 73 G N 2.835 111.499 108.800 -0.227 0.000 2.195 73 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.246 73 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.246 73 G C 0.423 175.058 174.900 -0.440 0.000 0.984 73 G CA 0.160 45.093 45.100 -0.278 0.000 0.633 73 G HN 1.148 nan 8.290 nan 0.000 0.525 74 S N -0.266 115.224 115.700 -0.350 0.000 2.669 74 S HA 0.840 5.308 4.470 -0.004 0.000 0.270 74 S C -0.186 174.073 174.600 -0.569 0.000 1.225 74 S CA -0.553 57.483 58.200 -0.273 0.000 0.991 74 S CB 1.526 64.755 63.200 0.048 0.000 0.987 74 S HN 0.497 nan 8.310 nan 0.000 0.552 75 F N -0.955 118.973 119.950 -0.037 0.000 2.598 75 F HA 0.527 5.051 4.527 -0.004 0.000 0.327 75 F C -0.437 175.285 175.800 -0.129 0.000 1.057 75 F CA -1.351 56.641 58.000 -0.014 0.000 0.957 75 F CB 1.057 40.092 39.000 0.057 0.000 1.278 75 F HN 0.478 nan 8.300 nan 0.000 0.484 76 F N 2.413 122.462 119.950 0.164 0.000 2.405 76 F HA 0.142 4.666 4.527 -0.005 0.000 0.358 76 F C 1.730 177.552 175.800 0.037 0.000 1.151 76 F CA -0.168 57.844 58.000 0.020 0.000 1.161 76 F CB 0.119 39.100 39.000 -0.031 0.000 1.245 76 F HN 0.533 nan 8.300 nan 0.000 0.545 77 H N 2.203 121.327 119.070 0.091 0.000 2.551 77 H HA 0.199 4.753 4.556 -0.004 0.000 0.266 77 H C 0.343 175.696 175.328 0.043 0.000 0.964 77 H CA 0.069 56.151 56.048 0.057 0.000 1.180 77 H CB 0.421 30.192 29.762 0.016 0.000 1.408 77 H HN 0.496 nan 8.280 nan 0.000 0.563 78 R N 0.768 121.040 120.500 -0.381 0.000 2.515 78 R HA 0.518 4.855 4.340 -0.004 0.000 0.291 78 R C -1.937 174.272 176.300 -0.151 0.000 1.046 78 R CA -0.477 55.487 56.100 -0.226 0.000 0.914 78 R CB 1.382 31.505 30.300 -0.294 0.000 1.191 78 R HN 0.136 nan 8.270 nan 0.000 0.435 79 I N 6.425 126.960 120.570 -0.059 0.000 2.500 79 I HA 0.385 4.552 4.170 -0.004 0.000 0.286 79 I C -0.732 175.380 176.117 -0.009 0.000 1.063 79 I CA -0.586 60.690 61.300 -0.040 0.000 1.062 79 I CB 2.157 40.149 38.000 -0.014 0.000 1.223 79 I HN 0.496 nan 8.210 nan 0.000 0.435 80 I N 7.795 128.365 120.570 0.001 0.000 2.411 80 I HA 0.370 4.537 4.170 -0.004 0.000 0.284 80 I C -2.419 173.756 176.117 0.097 0.000 1.012 80 I CA -2.044 59.308 61.300 0.087 0.000 1.119 80 I CB 1.877 40.022 38.000 0.241 0.000 1.261 80 I HN 0.177 nan 8.210 nan 0.000 0.448 81 P HA 0.047 nan 4.420 nan 0.000 0.266 81 P C -0.571 176.789 177.300 0.099 0.000 1.195 81 P CA 0.197 63.334 63.100 0.063 0.000 0.768 81 P CB 0.328 32.052 31.700 0.041 0.000 0.838 82 Q N -0.862 118.992 119.800 0.089 0.000 2.480 82 Q HA -0.255 4.082 4.340 -0.004 0.000 0.265 82 Q C 0.024 176.166 176.000 0.237 0.000 1.072 82 Q CA 0.904 56.774 55.803 0.112 0.000 1.018 82 Q CB -2.028 26.756 28.738 0.077 0.000 1.433 82 Q HN 0.532 nan 8.270 nan 0.000 0.513 83 F N -0.895 119.076 119.950 0.034 0.000 1.855 83 F HA 0.577 5.102 4.527 -0.004 0.000 0.228 83 F C -0.571 175.256 175.800 0.045 0.000 1.236 83 F CA 0.960 59.003 58.000 0.072 0.000 1.308 83 F CB 0.468 39.507 39.000 0.065 0.000 1.877 83 F HN 0.069 nan 8.300 nan 0.000 0.272 84 M N 1.483 120.904 119.600 -0.298 0.000 2.956 84 M HA 0.463 4.940 4.480 -0.004 0.000 0.272 84 M C -1.942 174.210 176.300 -0.248 0.000 1.132 84 M CA -0.899 54.169 55.300 -0.387 0.000 0.805 84 M CB 1.792 33.956 32.600 -0.726 0.000 1.639 84 M HN 0.248 nan 8.290 nan 0.000 0.520 85 I N -0.657 119.848 120.570 -0.108 0.000 2.433 85 I HA 0.791 4.958 4.170 -0.004 0.000 0.292 85 I C -1.281 174.891 176.117 0.091 0.000 1.001 85 I CA -0.529 60.749 61.300 -0.038 0.000 1.119 85 I CB 1.959 39.875 38.000 -0.140 0.000 1.289 85 I HN 0.961 nan 8.210 nan 0.000 0.438 86 Q N 4.683 124.497 119.800 0.022 0.000 2.340 86 Q HA 0.759 5.097 4.340 -0.004 0.000 0.268 86 Q C -0.947 174.818 176.000 -0.392 0.000 1.031 86 Q CA -0.582 55.111 55.803 -0.184 0.000 0.804 86 Q CB 2.313 30.862 28.738 -0.315 0.000 1.286 86 Q HN 1.077 nan 8.270 nan 0.000 0.448 87 G N 0.445 108.745 108.800 -0.834 0.000 3.107 87 G HA2 0.593 4.551 3.960 -0.004 0.000 0.233 87 G HA3 0.593 4.551 3.960 -0.004 0.000 0.233 87 G C 0.311 174.847 174.900 -0.607 0.000 1.168 87 G CA -0.108 44.467 45.100 -0.876 0.000 0.801 87 G HN 1.191 nan 8.290 nan 0.000 0.605 88 G N -0.558 108.060 108.800 -0.303 0.000 2.225 88 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.254 88 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.254 88 G C 0.350 175.371 174.900 0.202 0.000 0.988 88 G CA 0.837 46.119 45.100 0.303 0.000 0.625 88 G HN 0.937 nan 8.290 nan 0.000 0.527 89 D N 1.147 121.573 120.400 0.042 0.000 2.498 89 D HA 0.375 5.013 4.640 -0.004 0.000 0.229 89 D C 1.350 177.615 176.300 -0.057 0.000 1.188 89 D CA -0.758 53.168 54.000 -0.124 0.000 1.028 89 D CB -0.916 39.734 40.800 -0.249 0.000 1.087 89 D HN 0.402 nan 8.370 nan 0.000 0.510 90 F N 0.818 120.805 119.950 0.062 0.000 2.664 90 F HA 0.222 4.747 4.527 -0.004 0.000 0.301 90 F C 1.445 177.253 175.800 0.014 0.000 1.126 90 F CA -0.055 57.966 58.000 0.036 0.000 1.373 90 F CB -0.490 38.521 39.000 0.018 0.000 1.042 90 F HN 0.134 nan 8.300 nan 0.000 0.535 91 T N -2.014 112.507 114.554 -0.055 0.000 2.975 91 T HA 0.250 4.598 4.350 -0.004 0.000 0.261 91 T C 1.177 175.867 174.700 -0.016 0.000 0.984 91 T CA 0.170 62.268 62.100 -0.004 0.000 0.911 91 T CB -0.013 68.807 68.868 -0.079 0.000 1.127 91 T HN 0.504 nan 8.240 nan 0.000 0.514 92 R N -0.170 120.302 120.500 -0.046 0.000 2.433 92 R HA 0.371 4.708 4.340 -0.004 0.000 0.322 92 R C 1.430 177.692 176.300 -0.063 0.000 0.808 92 R CA -0.024 56.051 56.100 -0.042 0.000 1.046 92 R CB -0.658 29.608 30.300 -0.056 0.000 1.740 92 R HN 0.325 nan 8.270 nan 0.000 0.490 93 G N 2.779 111.537 108.800 -0.071 0.000 2.244 93 G HA2 -0.343 3.614 3.960 -0.004 0.000 0.274 93 G HA3 -0.343 3.614 3.960 -0.004 0.000 0.274 93 G C 0.268 175.047 174.900 -0.200 0.000 1.002 93 G CA 1.322 46.380 45.100 -0.069 0.000 0.740 93 G HN 0.704 nan 8.290 nan 0.000 0.516 94 D N -2.259 117.950 120.400 -0.318 0.000 2.520 94 D HA 0.377 5.014 4.640 -0.004 0.000 0.223 94 D C 1.581 177.638 176.300 -0.406 0.000 1.186 94 D CA 0.640 54.468 54.000 -0.286 0.000 0.821 94 D CB -0.369 40.361 40.800 -0.117 0.000 1.072 94 D HN 1.400 nan 8.370 nan 0.000 0.518 95 G N 0.600 108.990 108.800 -0.683 0.000 2.195 95 G HA2 -0.313 3.644 3.960 -0.004 0.000 0.224 95 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.224 95 G C 1.103 175.927 174.900 -0.127 0.000 0.990 95 G CA 0.667 45.564 45.100 -0.340 0.000 0.639 95 G HN 0.598 nan 8.290 nan 0.000 0.514 96 T N -1.485 112.989 114.554 -0.133 0.000 3.060 96 T HA 0.567 4.915 4.350 -0.004 0.000 0.249 96 T C 1.392 176.046 174.700 -0.077 0.000 1.079 96 T CA 1.252 63.309 62.100 -0.071 0.000 1.013 96 T CB 0.960 69.796 68.868 -0.053 0.000 0.975 96 T HN 1.324 nan 8.240 nan 0.000 0.518 97 G N -0.031 108.698 108.800 -0.119 0.000 3.135 97 G HA2 0.643 4.601 3.960 -0.004 0.000 0.159 97 G HA3 0.643 4.601 3.960 -0.004 0.000 0.159 97 G C 0.225 175.018 174.900 -0.178 0.000 1.244 97 G CA -0.463 44.559 45.100 -0.130 0.000 0.965 97 G HN 1.091 nan 8.290 nan 0.000 0.599 98 G N -1.080 107.537 108.800 -0.305 0.000 2.705 98 G HA2 0.393 4.351 3.960 -0.004 0.000 0.686 98 G HA3 0.393 4.351 3.960 -0.004 0.000 0.686 98 G C -0.482 174.218 174.900 -0.332 0.000 1.285 98 G CA 0.294 45.080 45.100 -0.523 0.000 0.800 98 G HN 1.445 nan 8.290 nan 0.000 0.611 99 E N -0.572 119.400 120.200 -0.380 0.000 2.343 99 E HA 0.702 5.049 4.350 -0.004 0.000 0.278 99 E C 0.173 176.814 176.600 0.069 0.000 0.910 99 E CA -0.428 55.935 56.400 -0.061 0.000 0.757 99 E CB 1.511 31.215 29.700 0.006 0.000 1.218 99 E HN 1.381 nan 8.360 nan 0.000 0.435 100 S N 2.037 117.815 115.700 0.131 0.000 2.614 100 S HA 0.167 4.635 4.470 -0.004 0.000 0.265 100 S C 1.405 175.952 174.600 -0.087 0.000 1.303 100 S CA -0.405 57.858 58.200 0.105 0.000 1.000 100 S CB 0.343 63.745 63.200 0.336 0.000 0.935 100 S HN 0.813 nan 8.310 nan 0.000 0.551 101 I N -1.978 118.370 120.570 -0.371 0.000 3.334 101 I HA 0.057 4.225 4.170 -0.004 0.000 0.282 101 I C 0.291 176.124 176.117 -0.472 0.000 1.313 101 I CA 0.684 61.707 61.300 -0.462 0.000 1.396 101 I CB -0.575 37.078 38.000 -0.579 0.000 1.054 101 I HN 0.592 nan 8.210 nan 0.000 0.495 102 Y N 2.273 122.529 120.300 -0.074 0.000 2.485 102 Y HA 0.595 5.142 4.550 -0.004 0.000 0.260 102 Y C 1.443 177.348 175.900 0.007 0.000 1.173 102 Y CA -0.350 57.713 58.100 -0.061 0.000 1.252 102 Y CB -0.475 37.909 38.460 -0.127 0.000 1.123 102 Y HN 0.346 nan 8.280 nan 0.000 0.524 106 F N -1.824 118.186 119.950 0.101 0.000 2.650 106 F HA 0.726 5.251 4.527 -0.004 0.000 0.320 106 F C -0.216 175.612 175.800 0.047 0.000 1.091 106 F CA -1.229 56.818 58.000 0.078 0.000 0.962 106 F CB 1.057 40.127 39.000 0.116 0.000 1.363 106 F HN 0.383 nan 8.300 nan 0.000 0.482 107 R N 0.344 120.929 120.500 0.141 0.000 2.539 107 R HA 0.183 4.521 4.340 -0.004 0.000 0.275 107 R C -0.981 175.292 176.300 -0.046 0.000 1.077 107 R CA -0.587 55.527 56.100 0.023 0.000 1.097 107 R CB 0.052 30.381 30.300 0.048 0.000 1.018 107 R HN 0.704 nan 8.270 nan 0.000 0.483 108 D N 2.271 122.623 120.400 -0.081 0.000 2.402 108 D HA -0.064 4.574 4.640 -0.004 0.000 0.268 108 D C 1.125 177.311 176.300 -0.189 0.000 1.294 108 D CA 0.497 54.404 54.000 -0.155 0.000 0.945 108 D CB 0.581 41.319 40.800 -0.103 0.000 1.112 108 D HN 0.602 nan 8.370 nan 0.000 0.517 109 E N 2.578 122.689 120.200 -0.148 0.000 2.015 109 E HA -0.208 4.140 4.350 -0.004 0.000 0.191 109 E C 0.369 176.845 176.600 -0.206 0.000 0.991 109 E CA 1.096 57.439 56.400 -0.095 0.000 0.802 109 E CB 0.342 30.047 29.700 0.008 0.000 0.759 109 E HN 0.654 nan 8.360 nan 0.000 0.447 110 N N -3.064 115.417 118.700 -0.365 0.000 3.308 110 N HA 0.130 4.868 4.740 -0.004 0.000 0.276 110 N C -1.401 173.708 175.510 -0.668 0.000 1.533 110 N CA -0.656 52.148 53.050 -0.410 0.000 0.878 110 N CB 0.116 38.518 38.487 -0.142 0.000 1.566 110 N HN -0.040 nan 8.380 nan 0.000 0.546 111 F N -0.228 119.757 119.950 0.058 0.000 2.749 111 F HA 0.414 4.939 4.527 -0.004 0.000 0.380 111 F C 0.973 176.785 175.800 0.020 0.000 1.365 111 F CA -0.774 57.268 58.000 0.070 0.000 1.186 111 F CB 0.409 39.456 39.000 0.079 0.000 1.080 111 F HN 0.321 nan 8.300 nan 0.000 0.513 112 V N -0.680 119.264 119.914 0.049 0.000 2.332 112 V HA -0.254 3.863 4.120 -0.004 0.000 0.248 112 V C 0.459 176.441 176.094 -0.186 0.000 1.055 112 V CA 1.649 63.866 62.300 -0.138 0.000 1.038 112 V CB -0.593 31.031 31.823 -0.330 0.000 0.651 112 V HN 0.215 nan 8.190 nan 0.000 0.450 113 Y N 0.470 120.805 120.300 0.059 0.000 2.342 113 Y HA 0.483 5.031 4.550 -0.004 0.000 0.334 113 Y C 0.796 176.698 175.900 0.002 0.000 1.067 113 Y CA -0.937 57.171 58.100 0.013 0.000 1.128 113 Y CB 1.076 39.551 38.460 0.026 0.000 1.200 113 Y HN 0.102 nan 8.280 nan 0.000 0.464 114 T N -2.039 112.602 114.554 0.145 0.000 2.912 114 T HA 0.305 4.652 4.350 -0.004 0.000 0.280 114 T C -0.460 174.220 174.700 -0.033 0.000 0.989 114 T CA -0.920 61.224 62.100 0.075 0.000 0.995 114 T CB 0.641 69.565 68.868 0.095 0.000 1.077 114 T HN 0.589 nan 8.240 nan 0.000 0.531 115 H N 0.950 120.041 119.070 0.035 0.000 2.640 115 H HA 0.239 4.793 4.556 -0.004 0.000 0.220 115 H C 0.531 175.829 175.328 -0.049 0.000 1.852 115 H CA -0.445 55.587 56.048 -0.026 0.000 1.275 115 H CB -0.261 29.450 29.762 -0.085 0.000 1.675 115 H HN 0.672 nan 8.280 nan 0.000 0.523 116 D N -0.500 119.935 120.400 0.058 0.000 2.349 116 D HA 0.193 4.831 4.640 -0.004 0.000 0.214 116 D C 0.546 176.863 176.300 0.030 0.000 1.063 116 D CA -0.095 53.932 54.000 0.044 0.000 0.847 116 D CB 0.458 41.287 40.800 0.049 0.000 0.933 116 D HN 0.332 nan 8.370 nan 0.000 0.513 117 A N 0.400 123.231 122.820 0.018 0.000 2.606 117 A HA 0.633 4.951 4.320 -0.004 0.000 0.293 117 A C -2.941 174.617 177.584 -0.043 0.000 1.082 117 A CA -1.464 50.575 52.037 0.004 0.000 0.685 117 A CB 1.501 20.520 19.000 0.032 0.000 1.284 117 A HN -0.085 nan 8.150 nan 0.000 0.408 118 P HA 0.418 nan 4.420 nan 0.000 0.272 118 P C -0.374 176.782 177.300 -0.240 0.000 1.230 118 P CA 0.552 63.432 63.100 -0.366 0.000 0.788 118 P CB 0.015 31.286 31.700 -0.715 0.000 0.949 119 F N -3.748 116.190 119.950 -0.021 0.000 2.844 119 F HA -0.195 4.330 4.527 -0.004 0.000 0.288 119 F C 0.352 176.076 175.800 -0.127 0.000 0.732 119 F CA 0.163 58.127 58.000 -0.060 0.000 1.378 119 F CB -2.477 36.494 39.000 -0.048 0.000 1.597 119 F HN 0.145 nan 8.300 nan 0.000 0.376 120 L N 1.333 122.533 121.223 -0.038 0.000 2.326 120 L HA 0.405 4.743 4.340 -0.004 0.000 0.278 120 L C 0.572 177.235 176.870 -0.345 0.000 1.092 120 L CA -0.474 54.252 54.840 -0.192 0.000 0.810 120 L CB 1.044 43.003 42.059 -0.167 0.000 1.153 120 L HN 0.048 nan 8.230 nan 0.000 0.439 121 L N 2.714 123.568 121.223 -0.615 0.000 2.276 121 L HA 0.412 4.750 4.340 -0.004 0.000 0.286 121 L C 0.126 176.324 176.870 -1.121 0.000 1.061 121 L CA 0.257 54.551 54.840 -0.911 0.000 0.807 121 L CB 1.581 42.795 42.059 -1.409 0.000 1.177 121 L HN 0.637 nan 8.230 nan 0.000 0.429 122 S N 3.907 119.081 115.700 -0.877 0.000 2.588 122 S HA 0.627 5.094 4.470 -0.004 0.000 0.275 122 S C -0.711 173.890 174.600 0.001 0.000 1.130 122 S CA -0.886 56.998 58.200 -0.528 0.000 0.855 122 S CB 1.526 64.272 63.200 -0.757 0.000 1.116 122 S HN 0.382 nan 8.310 nan 0.000 0.472 123 M N 3.149 123.017 119.600 0.447 0.000 2.185 123 M HA 0.431 4.909 4.480 -0.004 0.000 0.357 123 M C 0.541 177.280 176.300 0.731 0.000 1.260 123 M CA -0.359 55.270 55.300 0.549 0.000 1.124 123 M CB 0.349 33.163 32.600 0.357 0.000 1.600 123 M HN 0.807 nan 8.290 nan 0.000 0.467 124 A N 4.612 127.828 122.820 0.659 0.000 2.332 124 A HA 0.626 4.943 4.320 -0.004 0.000 0.258 124 A C 0.176 177.999 177.584 0.399 0.000 1.087 124 A CA -0.288 52.077 52.037 0.546 0.000 0.802 124 A CB 0.224 19.438 19.000 0.357 0.000 1.042 124 A HN 0.982 nan 8.150 nan 0.000 0.489 125 N N -2.079 116.830 118.700 0.348 0.000 3.308 125 N HA 0.564 5.301 4.740 -0.004 0.000 0.276 125 N C -0.817 174.779 175.510 0.143 0.000 1.533 125 N CA -0.075 53.088 53.050 0.188 0.000 0.878 125 N CB 1.120 39.676 38.487 0.115 0.000 1.566 125 N HN 0.754 nan 8.380 nan 0.000 0.546 126 A N -0.843 122.025 122.820 0.080 0.000 2.855 126 A HA 0.808 5.126 4.320 -0.004 0.000 0.301 126 A C 0.711 178.320 177.584 0.042 0.000 1.076 126 A CA 0.218 52.292 52.037 0.063 0.000 1.004 126 A CB -1.322 17.706 19.000 0.046 0.000 1.152 126 A HN 1.699 nan 8.150 nan 0.000 0.531 127 G N -0.061 108.759 108.800 0.033 0.000 2.434 127 G HA2 0.103 4.060 3.960 -0.004 0.000 0.671 127 G HA3 0.103 4.060 3.960 -0.004 0.000 0.671 127 G C -3.391 171.511 174.900 0.004 0.000 1.280 127 G CA -0.798 44.309 45.100 0.012 0.000 0.975 127 G HN 0.150 nan 8.290 nan 0.000 0.510 128 P HA 0.192 nan 4.420 nan 0.000 0.265 128 P C 0.154 177.469 177.300 0.025 0.000 1.193 128 P CA 0.446 63.568 63.100 0.036 0.000 0.765 128 P CB 0.142 31.869 31.700 0.044 0.000 0.823 129 N N 0.354 119.067 118.700 0.021 0.000 2.714 129 N HA -0.146 4.591 4.740 -0.004 0.000 0.253 129 N C -0.150 175.340 175.510 -0.033 0.000 1.024 129 N CA 1.526 54.567 53.050 -0.014 0.000 0.726 129 N CB -1.822 36.672 38.487 0.011 0.000 0.908 129 N HN 0.619 nan 8.380 nan 0.000 0.542 130 T N -3.765 110.756 114.554 -0.055 0.000 3.487 130 T HA 0.151 4.498 4.350 -0.004 0.000 0.287 130 T C 0.048 174.695 174.700 -0.087 0.000 1.004 130 T CA -0.664 61.411 62.100 -0.042 0.000 0.977 130 T CB 0.301 69.170 68.868 0.001 0.000 1.180 130 T HN 0.049 nan 8.240 nan 0.000 0.490 131 N N 1.223 119.766 118.700 -0.263 0.000 2.497 131 N HA 0.428 5.165 4.740 -0.004 0.000 0.268 131 N C 0.732 176.086 175.510 -0.260 0.000 1.171 131 N CA 0.427 53.215 53.050 -0.436 0.000 0.948 131 N CB 1.747 39.539 38.487 -1.158 0.000 1.069 131 N HN 0.608 nan 8.380 nan 0.000 0.460 132 G N 0.409 109.210 108.800 0.003 0.000 2.665 132 G HA2 0.049 4.006 3.960 -0.004 0.000 0.204 132 G HA3 0.049 4.006 3.960 -0.004 0.000 0.204 132 G C 0.594 175.650 174.900 0.261 0.000 1.883 132 G CA 0.087 45.282 45.100 0.157 0.000 0.734 132 G HN 0.533 nan 8.290 nan 0.000 0.811 133 S N -0.971 114.842 115.700 0.189 0.000 2.649 133 S HA 0.297 4.764 4.470 -0.004 0.000 0.246 133 S C 0.584 175.494 174.600 0.516 0.000 1.057 133 S CA -0.115 58.279 58.200 0.324 0.000 1.051 133 S CB 0.274 63.551 63.200 0.128 0.000 1.018 133 S HN 0.356 nan 8.310 nan 0.000 0.569 134 Q N 1.240 121.242 119.800 0.337 0.000 2.332 134 Q HA 0.538 4.875 4.340 -0.004 0.000 0.263 134 Q C -0.769 175.527 176.000 0.494 0.000 0.979 134 Q CA -0.120 55.880 55.803 0.330 0.000 0.885 134 Q CB 0.646 29.503 28.738 0.199 0.000 1.218 134 Q HN 0.660 nan 8.270 nan 0.000 0.405 135 F N 0.056 120.227 119.950 0.369 0.000 2.692 135 F HA 0.792 5.317 4.527 -0.004 0.000 0.320 135 F C -1.334 174.730 175.800 0.441 0.000 1.123 135 F CA -1.590 56.674 58.000 0.440 0.000 0.961 135 F CB 1.100 40.431 39.000 0.553 0.000 1.383 135 F HN 0.424 nan 8.300 nan 0.000 0.483 136 F N -0.426 119.689 119.950 0.274 0.000 2.626 136 F HA 0.842 5.366 4.527 -0.004 0.000 0.311 136 F C -1.736 174.196 175.800 0.220 0.000 1.088 136 F CA -1.576 56.474 58.000 0.084 0.000 0.949 136 F CB 1.702 40.636 39.000 -0.110 0.000 1.322 136 F HN 0.447 nan 8.300 nan 0.000 0.461 137 I N 2.202 122.955 120.570 0.304 0.000 2.378 137 I HA 0.327 4.494 4.170 -0.004 0.000 0.291 137 I C -0.008 176.175 176.117 0.111 0.000 0.992 137 I CA -0.813 60.573 61.300 0.143 0.000 1.154 137 I CB 2.346 40.477 38.000 0.219 0.000 1.315 137 I HN 0.858 nan 8.210 nan 0.000 0.448 138 T N 0.483 115.065 114.554 0.047 0.000 2.899 138 T HA 0.197 4.544 4.350 -0.004 0.000 0.295 138 T C 0.870 175.486 174.700 -0.139 0.000 1.033 138 T CA -0.216 61.896 62.100 0.021 0.000 1.084 138 T CB 1.302 70.197 68.868 0.044 0.000 0.979 138 T HN 0.782 nan 8.240 nan 0.000 0.532 139 T N -2.005 112.461 114.554 -0.148 0.000 3.040 139 T HA 0.413 4.761 4.350 -0.004 0.000 0.266 139 T C 0.501 175.055 174.700 -0.243 0.000 1.005 139 T CA 0.147 62.062 62.100 -0.309 0.000 0.906 139 T CB -0.433 68.339 68.868 -0.160 0.000 1.082 139 T HN 1.049 nan 8.240 nan 0.000 0.531 140 V N -3.033 116.830 119.914 -0.086 0.000 3.159 140 V HA 0.781 4.899 4.120 -0.004 0.000 0.308 140 V C -3.407 172.686 176.094 -0.001 0.000 1.190 140 V CA -3.240 59.056 62.300 -0.008 0.000 1.037 140 V CB 1.576 33.477 31.823 0.130 0.000 1.060 140 V HN -0.202 nan 8.190 nan 0.000 0.437 141 P HA 0.325 nan 4.420 nan 0.000 0.268 141 P C -0.402 176.793 177.300 -0.175 0.000 1.204 141 P CA 0.005 63.090 63.100 -0.024 0.000 0.768 141 P CB 0.399 32.112 31.700 0.022 0.000 0.842 142 C N 5.769 124.832 119.300 -0.394 0.000 2.987 142 C HA 0.197 4.654 4.460 -0.004 0.000 0.262 142 C C -0.800 173.545 174.990 -1.074 0.000 1.531 142 C CA -1.167 57.077 59.018 -1.291 0.000 1.571 142 C CB -0.150 27.063 27.740 -0.879 0.000 2.381 142 C HN 0.572 nan 8.230 nan 0.000 0.519 143 P HA -0.145 nan 4.420 nan 0.000 0.221 143 P C 1.210 178.473 177.300 -0.062 0.000 1.145 143 P CA 1.414 64.439 63.100 -0.124 0.000 0.795 143 P CB -0.084 31.647 31.700 0.052 0.000 0.775 144 W N -0.240 121.062 121.300 0.003 0.000 2.611 144 W HA 0.084 4.743 4.660 -0.002 0.000 0.251 144 W C 1.384 177.891 176.519 -0.020 0.000 1.265 144 W CA 0.148 57.480 57.345 -0.022 0.000 1.295 144 W CB -1.638 27.787 29.460 -0.059 0.000 1.129 144 W HN -0.200 nan 8.180 nan 0.000 0.630 145 L N 0.898 121.891 121.223 -0.383 0.000 2.607 145 L HA 0.133 4.470 4.340 -0.004 0.000 0.228 145 L C 0.260 177.117 176.870 -0.022 0.000 1.123 145 L CA -0.152 54.539 54.840 -0.249 0.000 0.890 145 L CB -0.637 41.013 42.059 -0.681 0.000 1.103 145 L HN -0.238 nan 8.230 nan 0.000 0.468 146 D N 1.276 121.698 120.400 0.036 0.000 2.458 146 D HA 0.242 4.879 4.640 -0.004 0.000 0.243 146 D C 1.231 177.488 176.300 -0.072 0.000 1.146 146 D CA 1.270 55.353 54.000 0.137 0.000 0.877 146 D CB 1.135 42.005 40.800 0.116 0.000 1.176 146 D HN 0.265 nan 8.370 nan 0.000 0.461 147 G N 2.204 110.823 108.800 -0.302 0.000 2.143 147 G HA2 -0.343 3.614 3.960 -0.004 0.000 0.249 147 G HA3 -0.343 3.614 3.960 -0.004 0.000 0.249 147 G C 0.929 175.072 174.900 -1.262 0.000 0.981 147 G CA 0.452 44.978 45.100 -0.957 0.000 0.665 147 G HN 0.549 nan 8.290 nan 0.000 0.528 148 K N -1.053 118.926 120.400 -0.702 0.000 2.567 148 K HA 0.153 4.471 4.320 -0.004 0.000 0.218 148 K C 0.010 176.452 176.600 -0.263 0.000 1.440 148 K CA -0.185 55.873 56.287 -0.382 0.000 0.995 148 K CB 0.831 33.217 32.500 -0.190 0.000 1.186 148 K HN 0.499 nan 8.250 nan 0.000 0.593 149 H N 0.349 119.646 119.070 0.380 0.000 2.759 149 H HA 0.216 4.770 4.556 -0.004 0.000 0.354 149 H C -0.947 174.795 175.328 0.689 0.000 1.074 149 H CA -0.724 55.669 56.048 0.574 0.000 1.226 149 H CB 2.303 32.440 29.762 0.625 0.000 1.648 149 H HN -0.242 nan 8.280 nan 0.000 0.529 150 V N 4.278 124.558 119.914 0.610 0.000 2.397 150 V HA 0.001 4.118 4.120 -0.004 0.000 0.262 150 V C 0.663 176.978 176.094 0.368 0.000 1.047 150 V CA -0.380 62.164 62.300 0.407 0.000 1.003 150 V CB 0.483 32.414 31.823 0.181 0.000 1.037 150 V HN 0.413 nan 8.190 nan 0.000 0.480 151 V N 7.279 127.319 119.914 0.211 0.000 2.555 151 V HA 0.179 4.297 4.120 -0.004 0.000 0.286 151 V C 0.579 176.783 176.094 0.184 0.000 1.044 151 V CA 0.346 62.642 62.300 -0.008 0.000 1.026 151 V CB 0.416 32.137 31.823 -0.171 0.000 0.981 151 V HN 0.942 nan 8.190 nan 0.000 0.480 152 F N 1.763 121.630 119.950 -0.138 0.000 2.974 152 F HA 0.794 5.318 4.527 -0.004 0.000 0.357 152 F C 0.423 175.783 175.800 -0.733 0.000 1.114 152 F CA 0.056 57.954 58.000 -0.170 0.000 1.099 152 F CB 0.208 39.148 39.000 -0.099 0.000 1.205 152 F HN 0.617 nan 8.300 nan 0.000 0.535 153 G N 1.105 108.962 108.800 -1.571 0.000 2.430 153 G HA2 0.518 4.475 3.960 -0.004 0.000 0.300 153 G HA3 0.518 4.475 3.960 -0.004 0.000 0.300 153 G C -2.170 171.910 174.900 -1.367 0.000 1.330 153 G CA -0.725 43.173 45.100 -2.003 0.000 0.813 153 G HN 0.424 nan 8.290 nan 0.000 0.487 154 K N -1.308 118.543 120.400 -0.916 0.000 2.551 154 K HA 0.693 5.010 4.320 -0.004 0.000 0.269 154 K C -1.180 175.256 176.600 -0.273 0.000 0.949 154 K CA -0.956 55.090 56.287 -0.401 0.000 0.849 154 K CB 2.036 34.474 32.500 -0.103 0.000 1.411 154 K HN 0.443 nan 8.250 nan 0.000 0.432 155 V N 3.529 123.355 119.914 -0.147 0.000 2.572 155 V HA 0.054 4.172 4.120 -0.004 0.000 0.291 155 V C 1.020 177.034 176.094 -0.133 0.000 1.039 155 V CA -0.111 62.107 62.300 -0.138 0.000 1.055 155 V CB 0.541 32.291 31.823 -0.121 0.000 0.969 155 V HN 0.727 nan 8.190 nan 0.000 0.482 156 L N 2.587 123.732 121.223 -0.129 0.000 2.362 156 L HA 0.356 4.693 4.340 -0.004 0.000 0.204 156 L C 0.652 177.451 176.870 -0.118 0.000 1.060 156 L CA 0.632 55.411 54.840 -0.102 0.000 0.827 156 L CB 0.261 42.275 42.059 -0.075 0.000 1.027 156 L HN 0.586 nan 8.230 nan 0.000 0.474 157 E N -1.504 118.623 120.200 -0.122 0.000 2.408 157 E HA 0.549 4.896 4.350 -0.004 0.000 0.275 157 E C -0.079 176.443 176.600 -0.129 0.000 0.935 157 E CA 0.094 56.420 56.400 -0.123 0.000 0.775 157 E CB 1.966 31.615 29.700 -0.085 0.000 1.277 157 E HN 0.121 nan 8.360 nan 0.000 0.455 158 G N 1.201 109.922 108.800 -0.131 0.000 2.132 158 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.228 158 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.228 158 G C 0.734 175.524 174.900 -0.183 0.000 1.000 158 G CA 0.578 45.614 45.100 -0.107 0.000 0.693 158 G HN 0.387 nan 8.290 nan 0.000 0.515 159 M N 0.016 119.405 119.600 -0.351 0.000 2.144 159 M HA 0.015 4.493 4.480 -0.004 0.000 0.260 159 M C 2.184 178.329 176.300 -0.258 0.000 1.067 159 M CA 1.968 56.875 55.300 -0.655 0.000 1.095 159 M CB -0.275 31.636 32.600 -1.150 0.000 1.365 159 M HN 0.187 nan 8.290 nan 0.000 0.406 160 E N -0.233 119.883 120.200 -0.141 0.000 2.204 160 E HA -0.073 4.275 4.350 -0.004 0.000 0.194 160 E C 2.231 178.825 176.600 -0.010 0.000 0.989 160 E CA 0.919 57.298 56.400 -0.036 0.000 0.824 160 E CB -0.270 29.413 29.700 -0.029 0.000 0.756 160 E HN 0.361 nan 8.360 nan 0.000 0.477 161 V N 0.331 120.229 119.914 -0.026 0.000 2.453 161 V HA -0.171 3.946 4.120 -0.004 0.000 0.247 161 V C 2.497 178.589 176.094 -0.003 0.000 1.048 161 V CA 0.967 63.265 62.300 -0.004 0.000 1.049 161 V CB -0.427 31.401 31.823 0.009 0.000 0.672 161 V HN 0.058 nan 8.190 nan 0.000 0.457 162 V N -0.076 119.847 119.914 0.016 0.000 2.332 162 V HA -0.227 3.890 4.120 -0.004 0.000 0.248 162 V C 2.626 178.768 176.094 0.079 0.000 1.055 162 V CA 1.689 64.026 62.300 0.061 0.000 1.038 162 V CB -0.704 31.256 31.823 0.229 0.000 0.651 162 V HN 0.463 nan 8.190 nan 0.000 0.450 163 K N 0.096 120.572 120.400 0.128 0.000 2.097 163 K HA -0.067 4.251 4.320 -0.004 0.000 0.206 163 K C 2.404 179.028 176.600 0.040 0.000 1.049 163 K CA 1.442 57.791 56.287 0.104 0.000 0.933 163 K CB -0.632 31.943 32.500 0.125 0.000 0.717 163 K HN 0.459 nan 8.250 nan 0.000 0.442 164 S N 1.407 117.119 115.700 0.021 0.000 2.356 164 S HA -0.052 4.415 4.470 -0.004 0.000 0.223 164 S C 2.112 176.702 174.600 -0.016 0.000 1.032 164 S CA 0.953 59.156 58.200 0.006 0.000 1.005 164 S CB -0.222 62.981 63.200 0.005 0.000 0.867 164 S HN 0.201 nan 8.310 nan 0.000 0.449 165 I N 1.453 121.991 120.570 -0.054 0.000 2.226 165 I HA -0.194 3.973 4.170 -0.004 0.000 0.245 165 I C 2.659 178.729 176.117 -0.078 0.000 1.100 165 I CA 1.250 62.481 61.300 -0.114 0.000 1.374 165 I CB -0.328 37.493 38.000 -0.299 0.000 1.057 165 I HN 0.356 nan 8.210 nan 0.000 0.413 166 E N 1.506 121.675 120.200 -0.052 0.000 2.118 166 E HA -0.274 4.073 4.350 -0.004 0.000 0.195 166 E C 2.027 178.625 176.600 -0.004 0.000 0.992 166 E CA 1.335 57.721 56.400 -0.024 0.000 0.804 166 E CB 0.064 29.765 29.700 0.001 0.000 0.741 166 E HN 0.417 nan 8.360 nan 0.000 0.458 167 K N -0.367 120.035 120.400 0.003 0.000 2.281 167 K HA -0.113 4.205 4.320 -0.004 0.000 0.203 167 K C 1.790 178.395 176.600 0.009 0.000 1.046 167 K CA 0.980 57.273 56.287 0.010 0.000 0.938 167 K CB -0.053 32.455 32.500 0.013 0.000 0.737 167 K HN 0.252 nan 8.250 nan 0.000 0.458 168 C N 0.880 120.182 119.300 0.004 0.000 2.573 168 C HA 0.132 4.590 4.460 -0.004 0.000 0.273 168 C C 1.347 176.345 174.990 0.014 0.000 1.346 168 C CA -0.680 58.345 59.018 0.012 0.000 1.702 168 C CB -1.377 26.373 27.740 0.016 0.000 1.751 168 C HN 0.418 nan 8.230 nan 0.000 0.583 169 G N 0.361 109.167 108.800 0.010 0.000 2.642 169 G HA2 0.643 4.601 3.960 -0.004 0.000 0.291 169 G HA3 0.643 4.601 3.960 -0.004 0.000 0.291 169 G C -0.505 174.405 174.900 0.017 0.000 1.345 169 G CA 0.128 45.236 45.100 0.013 0.000 1.043 169 G HN 0.511 nan 8.290 nan 0.000 0.528 170 S N -2.284 113.428 115.700 0.021 0.000 2.638 170 S HA 0.327 4.795 4.470 -0.004 0.000 0.274 170 S C 0.506 175.121 174.600 0.025 0.000 1.157 170 S CA -0.703 57.509 58.200 0.019 0.000 0.826 170 S CB 1.920 65.129 63.200 0.015 0.000 1.139 170 S HN 0.525 nan 8.310 nan 0.000 0.474 171 Q N 0.808 120.618 119.800 0.018 0.000 2.170 171 Q HA -0.140 4.197 4.340 -0.004 0.000 0.203 171 Q C 1.196 177.206 176.000 0.018 0.000 0.976 171 Q CA 1.778 57.590 55.803 0.016 0.000 0.858 171 Q CB -0.348 28.390 28.738 0.000 0.000 0.907 171 Q HN 0.816 nan 8.270 nan 0.000 0.433 172 N N -1.143 117.566 118.700 0.015 0.000 2.398 172 N HA 0.018 4.755 4.740 -0.004 0.000 0.188 172 N C 0.984 176.511 175.510 0.027 0.000 1.122 172 N CA 1.056 54.117 53.050 0.017 0.000 0.866 172 N CB 0.546 39.039 38.487 0.010 0.000 0.970 172 N HN 0.236 nan 8.380 nan 0.000 0.462 173 G N -0.017 108.802 108.800 0.031 0.000 2.241 173 G HA2 -0.315 3.642 3.960 -0.004 0.000 0.244 173 G HA3 -0.315 3.642 3.960 -0.004 0.000 0.244 173 G C -0.222 174.690 174.900 0.021 0.000 0.998 173 G CA 0.121 45.237 45.100 0.027 0.000 0.621 173 G HN 0.457 nan 8.290 nan 0.000 0.519 174 K N 2.044 122.459 120.400 0.024 0.000 2.436 174 K HA 0.316 4.634 4.320 -0.004 0.000 0.282 174 K C -2.372 174.241 176.600 0.021 0.000 1.044 174 K CA -1.007 55.294 56.287 0.024 0.000 1.028 174 K CB 0.642 33.153 32.500 0.017 0.000 0.919 174 K HN 0.173 nan 8.250 nan 0.000 0.474 175 P HA -0.020 nan 4.420 nan 0.000 0.271 175 P C 0.563 177.875 177.300 0.020 0.000 1.216 175 P CA -0.131 62.987 63.100 0.030 0.000 0.776 175 P CB 0.834 32.565 31.700 0.051 0.000 0.881 176 T N -1.119 113.447 114.554 0.019 0.000 3.065 176 T HA 0.233 4.580 4.350 -0.004 0.000 0.252 176 T C 0.487 175.197 174.700 0.016 0.000 1.099 176 T CA 0.549 62.658 62.100 0.014 0.000 1.063 176 T CB -0.036 68.840 68.868 0.013 0.000 0.948 176 T HN 0.125 nan 8.240 nan 0.000 0.506 177 K N 1.208 121.623 120.400 0.026 0.000 2.469 177 K HA 0.580 4.898 4.320 -0.004 0.000 0.254 177 K C -0.840 175.792 176.600 0.055 0.000 0.939 177 K CA -0.494 55.814 56.287 0.035 0.000 0.812 177 K CB 2.312 34.835 32.500 0.039 0.000 1.301 177 K HN 0.044 nan 8.250 nan 0.000 0.433 178 S N 1.485 117.222 115.700 0.062 0.000 2.510 178 S HA 0.301 4.768 4.470 -0.004 0.000 0.279 178 S C -0.606 174.124 174.600 0.218 0.000 1.284 178 S CA -0.494 57.771 58.200 0.109 0.000 1.059 178 S CB 0.012 63.254 63.200 0.070 0.000 0.901 178 S HN 0.276 nan 8.310 nan 0.000 0.491 179 V N 6.238 126.343 119.914 0.319 0.000 2.350 179 V HA 0.437 4.554 4.120 -0.004 0.000 0.285 179 V C 0.057 176.400 176.094 0.416 0.000 1.014 179 V CA -0.871 61.614 62.300 0.310 0.000 0.831 179 V CB 0.557 32.527 31.823 0.246 0.000 1.000 179 V HN 1.017 nan 8.190 nan 0.000 0.433 180 C N 6.659 126.093 119.300 0.223 0.000 2.455 180 C HA 0.660 5.117 4.460 -0.004 0.000 0.320 180 C C 0.081 175.016 174.990 -0.091 0.000 1.226 180 C CA -0.663 58.289 59.018 -0.109 0.000 1.569 180 C CB 0.579 28.215 27.740 -0.174 0.000 2.200 180 C HN 0.837 nan 8.230 nan 0.000 0.491 181 I N 5.956 126.387 120.570 -0.232 0.000 2.347 181 I HA 0.149 4.316 4.170 -0.004 0.000 0.294 181 I C 1.659 177.681 176.117 -0.158 0.000 1.090 181 I CA 0.316 61.496 61.300 -0.200 0.000 1.314 181 I CB 1.155 38.890 38.000 -0.442 0.000 1.423 181 I HN 0.917 nan 8.210 nan 0.000 0.503 182 T N 2.097 116.619 114.554 -0.053 0.000 3.057 182 T HA 0.439 4.786 4.350 -0.004 0.000 0.254 182 T C 0.509 175.209 174.700 -0.000 0.000 1.094 182 T CA 0.105 62.187 62.100 -0.030 0.000 1.088 182 T CB 0.356 69.231 68.868 0.011 0.000 0.934 182 T HN 0.581 nan 8.240 nan 0.000 0.497 183 A N 0.763 123.600 122.820 0.028 0.000 2.589 183 A HA 0.750 5.067 4.320 -0.004 0.000 0.296 183 A C -0.551 176.993 177.584 -0.067 0.000 1.062 183 A CA -0.541 51.510 52.037 0.023 0.000 0.686 183 A CB 1.459 20.546 19.000 0.144 0.000 1.282 183 A HN 0.785 nan 8.150 nan 0.000 0.404 184 S N -0.198 115.361 115.700 -0.236 0.000 2.638 184 S HA 1.010 5.477 4.470 -0.004 0.000 0.274 184 S C -0.001 174.229 174.600 -0.616 0.000 1.157 184 S CA 0.018 57.939 58.200 -0.465 0.000 0.826 184 S CB 1.285 64.500 63.200 0.026 0.000 1.139 184 S HN 2.792 nan 8.310 nan 0.000 0.474 185 G N -0.402 108.008 108.800 -0.650 0.000 2.332 185 G HA2 0.444 4.401 3.960 -0.004 0.000 0.265 185 G HA3 0.444 4.401 3.960 -0.004 0.000 0.265 185 G C -0.701 174.182 174.900 -0.029 0.000 1.329 185 G CA 0.086 45.037 45.100 -0.247 0.000 0.949 185 G HN 1.980 nan 8.290 nan 0.000 0.476 186 V N 0.000 120.007 119.914 0.155 0.000 2.409 186 V HA 0.000 4.117 4.120 -0.004 0.000 0.244 186 V CA 0.000 62.407 62.300 0.179 0.000 1.235 186 V CB 0.000 31.870 31.823 0.079 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556