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 2bhe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXXPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLXX DATA SEQUENCE XXXXXXXXXX XXXVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 E N -0.940 119.231 120.200 -0.048 0.000 2.499 2 E HA 0.291 4.634 4.350 -0.012 0.000 0.199 2 E C -0.430 176.097 176.600 -0.120 0.000 1.016 2 E CA 0.081 56.441 56.400 -0.067 0.000 0.933 2 E CB -0.679 28.985 29.700 -0.059 0.000 1.050 2 E HN 0.652 nan 8.360 nan 0.000 0.462 3 N N 0.525 119.089 118.700 -0.227 0.000 2.295 3 N HA 0.166 4.899 4.740 -0.012 0.000 0.221 3 N C -1.239 173.833 175.510 -0.731 0.000 1.129 3 N CA -0.020 52.766 53.050 -0.439 0.000 0.836 3 N CB -0.017 38.156 38.487 -0.524 0.000 1.040 3 N HN -0.003 nan 8.380 nan 0.000 0.494 4 F N 0.391 120.270 119.950 -0.117 0.000 2.539 4 F HA 0.353 4.872 4.527 -0.013 0.000 0.328 4 F C -0.143 175.583 175.800 -0.123 0.000 1.148 4 F CA -1.058 56.868 58.000 -0.122 0.000 0.940 4 F CB 1.760 40.666 39.000 -0.156 0.000 1.194 4 F HN -0.192 nan 8.300 nan 0.000 0.438 5 Q N 3.776 123.609 119.800 0.055 0.000 2.314 5 Q HA 0.353 4.686 4.340 -0.012 0.000 0.259 5 Q C -0.676 175.330 176.000 0.009 0.000 0.951 5 Q CA -0.511 55.295 55.803 0.005 0.000 0.909 5 Q CB 1.102 29.829 28.738 -0.018 0.000 1.236 5 Q HN 0.476 nan 8.270 nan 0.000 0.444 6 K N 2.275 122.659 120.400 -0.026 0.000 2.350 6 K HA 0.156 4.469 4.320 -0.012 0.000 0.279 6 K C 0.172 176.783 176.600 0.018 0.000 1.027 6 K CA -0.154 56.123 56.287 -0.017 0.000 0.969 6 K CB 0.994 33.438 32.500 -0.092 0.000 0.954 6 K HN 0.459 nan 8.250 nan 0.000 0.474 7 V N 1.517 121.454 119.914 0.037 0.000 3.212 7 V HA 0.003 4.116 4.120 -0.012 0.000 0.244 7 V C 0.111 176.240 176.094 0.058 0.000 1.151 7 V CA 0.594 62.908 62.300 0.023 0.000 1.119 7 V CB -0.292 31.513 31.823 -0.030 0.000 0.838 7 V HN 0.991 nan 8.190 nan 0.000 0.470 8 E N -0.795 119.470 120.200 0.108 0.000 2.398 8 E HA 0.281 4.624 4.350 -0.012 0.000 0.280 8 E C -1.272 175.397 176.600 0.115 0.000 1.122 8 E CA -0.875 55.592 56.400 0.112 0.000 0.873 8 E CB 1.285 31.022 29.700 0.061 0.000 1.294 8 E HN 0.011 nan 8.360 nan 0.000 0.435 9 K N 2.226 122.632 120.400 0.011 0.000 2.263 9 K HA 0.300 4.613 4.320 -0.012 0.000 0.282 9 K C 0.742 177.271 176.600 -0.119 0.000 1.089 9 K CA -0.322 55.834 56.287 -0.218 0.000 0.907 9 K CB 0.362 32.682 32.500 -0.301 0.000 1.148 9 K HN 0.568 nan 8.250 nan 0.000 0.470 10 I N 0.063 120.579 120.570 -0.090 0.000 3.883 10 I HA 0.345 4.508 4.170 -0.012 0.000 0.326 10 I C 0.542 176.631 176.117 -0.046 0.000 1.283 10 I CA -0.500 60.788 61.300 -0.019 0.000 1.161 10 I CB 0.574 38.613 38.000 0.064 0.000 1.012 10 I HN 0.485 nan 8.210 nan 0.000 0.421 11 G N 0.990 109.732 108.800 -0.096 0.000 2.616 11 G HA2 0.271 4.224 3.960 -0.012 0.000 0.294 11 G HA3 0.271 4.224 3.960 -0.012 0.000 0.294 11 G C -1.360 173.482 174.900 -0.097 0.000 1.489 11 G CA -0.377 44.677 45.100 -0.077 0.000 0.836 11 G HN 0.014 nan 8.290 nan 0.000 0.527 12 E N 0.932 121.094 120.200 -0.063 0.000 3.312 12 E HA 0.327 4.670 4.350 -0.012 0.000 0.215 12 E C 1.085 177.674 176.600 -0.018 0.000 1.160 12 E CA -0.346 56.025 56.400 -0.048 0.000 1.267 12 E CB 0.718 30.390 29.700 -0.047 0.000 1.361 12 E HN 0.833 nan 8.360 nan 0.000 0.433 13 G N 0.890 109.703 108.800 0.021 0.000 2.583 13 G HA2 -0.142 3.811 3.960 -0.012 0.000 0.230 13 G HA3 -0.142 3.811 3.960 -0.012 0.000 0.230 13 G C 1.339 176.256 174.900 0.028 0.000 1.249 13 G CA 0.525 45.674 45.100 0.083 0.000 0.857 13 G HN 0.343 nan 8.290 nan 0.000 0.569 14 T N 0.109 114.601 114.554 -0.103 0.000 2.684 14 T HA -0.289 4.054 4.350 -0.012 0.000 0.267 14 T C 1.819 176.392 174.700 -0.211 0.000 1.036 14 T CA 2.143 64.082 62.100 -0.269 0.000 1.148 14 T CB -0.597 67.965 68.868 -0.511 0.000 0.863 14 T HN 0.584 nan 8.240 nan 0.000 0.436 15 Y N 2.421 122.724 120.300 0.005 0.000 2.089 15 Y HA 0.307 4.850 4.550 -0.012 0.000 0.282 15 Y C 2.197 178.107 175.900 0.017 0.000 1.139 15 Y CA 0.814 58.922 58.100 0.013 0.000 1.123 15 Y CB -0.911 37.563 38.460 0.024 0.000 0.980 15 Y HN 0.572 nan 8.280 nan 0.000 0.493 16 G N -1.115 107.826 108.800 0.234 0.000 2.933 16 G HA2 0.461 4.414 3.960 -0.012 0.000 0.203 16 G HA3 0.461 4.414 3.960 -0.012 0.000 0.203 16 G C -1.680 173.286 174.900 0.111 0.000 1.170 16 G CA -0.046 45.140 45.100 0.143 0.000 0.880 16 G HN 0.044 nan 8.290 nan 0.000 0.573 17 V N -0.159 119.823 119.914 0.114 0.000 2.769 17 V HA 0.749 4.862 4.120 -0.012 0.000 0.312 17 V C -0.902 175.213 176.094 0.035 0.000 1.061 17 V CA -0.671 61.647 62.300 0.030 0.000 0.931 17 V CB 1.850 33.667 31.823 -0.011 0.000 1.010 17 V HN 0.595 nan 8.190 nan 0.000 0.433 18 V N 6.657 126.511 119.914 -0.100 0.000 2.459 18 V HA 0.556 4.669 4.120 -0.012 0.000 0.295 18 V C -1.170 174.805 176.094 -0.199 0.000 1.029 18 V CA -0.605 61.683 62.300 -0.021 0.000 0.874 18 V CB 1.461 33.294 31.823 0.016 0.000 0.985 18 V HN 0.832 nan 8.190 nan 0.000 0.438 19 Y N 2.141 122.481 120.300 0.066 0.000 2.393 19 Y HA 0.455 4.998 4.550 -0.012 0.000 0.341 19 Y C 0.335 176.255 175.900 0.033 0.000 0.988 19 Y CA -0.846 57.279 58.100 0.042 0.000 1.078 19 Y CB 1.772 40.243 38.460 0.019 0.000 1.203 19 Y HN 0.509 nan 8.280 nan 0.000 0.453 20 K N 2.492 122.982 120.400 0.148 0.000 2.379 20 K HA 0.676 4.989 4.320 -0.012 0.000 0.284 20 K C -0.871 175.718 176.600 -0.019 0.000 1.044 20 K CA 0.032 56.313 56.287 -0.011 0.000 0.974 20 K CB 0.243 32.666 32.500 -0.128 0.000 0.962 20 K HN 0.839 nan 8.250 nan 0.000 0.474 21 A N 4.149 126.928 122.820 -0.067 0.000 2.566 21 A HA 0.619 4.932 4.320 -0.012 0.000 0.292 21 A C -1.446 176.142 177.584 0.007 0.000 1.112 21 A CA -1.075 50.959 52.037 -0.005 0.000 0.707 21 A CB 1.278 20.294 19.000 0.026 0.000 1.302 21 A HN 0.914 nan 8.150 nan 0.000 0.409 22 R N 1.146 121.682 120.500 0.061 0.000 2.561 22 R HA 0.473 4.806 4.340 -0.012 0.000 0.297 22 R C -1.029 175.320 176.300 0.082 0.000 0.969 22 R CA -0.724 55.410 56.100 0.056 0.000 0.879 22 R CB 1.274 31.565 30.300 -0.015 0.000 1.178 22 R HN 0.575 nan 8.270 nan 0.000 0.445 23 N N 2.983 121.713 118.700 0.051 0.000 2.416 23 N HA -0.027 4.706 4.740 -0.012 0.000 0.271 23 N C -0.120 175.260 175.510 -0.216 0.000 1.245 23 N CA 0.261 53.173 53.050 -0.230 0.000 0.940 23 N CB 0.992 39.377 38.487 -0.170 0.000 1.175 23 N HN 0.682 nan 8.380 nan 0.000 0.483 24 K N 2.497 122.741 120.400 -0.260 0.000 2.160 24 K HA -0.191 4.122 4.320 -0.012 0.000 0.206 24 K C 1.612 178.116 176.600 -0.161 0.000 1.047 24 K CA 1.222 57.406 56.287 -0.172 0.000 0.930 24 K CB -0.025 32.377 32.500 -0.163 0.000 0.720 24 K HN 0.521 nan 8.250 nan 0.000 0.450 25 L N 0.290 121.383 121.223 -0.217 0.000 1.971 25 L HA -0.104 4.229 4.340 -0.012 0.000 0.208 25 L C 2.165 178.964 176.870 -0.118 0.000 1.083 25 L CA 2.306 57.048 54.840 -0.164 0.000 0.753 25 L CB -1.129 40.814 42.059 -0.194 0.000 0.893 25 L HN 0.243 nan 8.230 nan 0.000 0.436 26 T N -2.849 111.634 114.554 -0.118 0.000 3.129 26 T HA 0.275 4.618 4.350 -0.012 0.000 0.251 26 T C 1.539 176.211 174.700 -0.045 0.000 1.117 26 T CA 0.482 62.544 62.100 -0.064 0.000 1.034 26 T CB -0.500 68.343 68.868 -0.041 0.000 0.968 26 T HN 0.914 nan 8.240 nan 0.000 0.526 27 G N 2.086 110.850 108.800 -0.060 0.000 2.270 27 G HA2 -0.349 3.604 3.960 -0.012 0.000 0.268 27 G HA3 -0.349 3.604 3.960 -0.012 0.000 0.268 27 G C 0.002 174.895 174.900 -0.012 0.000 0.982 27 G CA 0.594 45.672 45.100 -0.037 0.000 0.628 27 G HN 0.980 nan 8.290 nan 0.000 0.544 28 E N 0.376 120.580 120.200 0.006 0.000 2.418 28 E HA 0.409 4.752 4.350 -0.012 0.000 0.261 28 E C -0.087 176.534 176.600 0.035 0.000 1.070 28 E CA -0.409 56.011 56.400 0.032 0.000 0.931 28 E CB 1.444 31.176 29.700 0.054 0.000 0.954 28 E HN 0.163 nan 8.360 nan 0.000 0.439 29 V N 2.695 122.618 119.914 0.015 0.000 2.465 29 V HA 0.287 4.400 4.120 -0.012 0.000 0.279 29 V C 0.406 176.490 176.094 -0.018 0.000 1.045 29 V CA -0.339 61.922 62.300 -0.065 0.000 0.938 29 V CB 1.018 32.735 31.823 -0.177 0.000 0.986 29 V HN 0.632 nan 8.190 nan 0.000 0.467 30 V N 2.291 122.188 119.914 -0.029 0.000 3.167 30 V HA 1.011 5.124 4.120 -0.012 0.000 0.310 30 V C -0.259 175.885 176.094 0.084 0.000 1.207 30 V CA -1.073 61.278 62.300 0.085 0.000 1.059 30 V CB 2.008 33.888 31.823 0.096 0.000 1.079 30 V HN 0.976 nan 8.190 nan 0.000 0.446 31 A N 1.701 124.659 122.820 0.229 0.000 2.258 31 A HA 0.821 5.134 4.320 -0.012 0.000 0.316 31 A C -0.917 176.795 177.584 0.213 0.000 1.279 31 A CA -0.400 51.797 52.037 0.268 0.000 0.876 31 A CB 0.661 19.858 19.000 0.328 0.000 1.170 31 A HN 1.334 nan 8.150 nan 0.000 0.520 32 L N 2.429 123.740 121.223 0.146 0.000 2.305 32 L HA 0.537 4.870 4.340 -0.012 0.000 0.284 32 L C 0.003 177.017 176.870 0.240 0.000 1.013 32 L CA -0.262 54.627 54.840 0.082 0.000 0.819 32 L CB 1.318 43.298 42.059 -0.132 0.000 1.227 32 L HN 0.622 nan 8.230 nan 0.000 0.417 33 K N 5.105 125.669 120.400 0.273 0.000 2.264 33 K HA 0.326 4.639 4.320 -0.012 0.000 0.277 33 K C -0.717 176.037 176.600 0.257 0.000 1.067 33 K CA -0.419 56.039 56.287 0.284 0.000 0.900 33 K CB 0.534 33.249 32.500 0.358 0.000 1.124 33 K HN 0.484 nan 8.250 nan 0.000 0.469 34 K N 5.886 126.462 120.400 0.293 0.000 2.292 34 K HA 0.194 4.507 4.320 -0.012 0.000 0.290 34 K C 0.152 176.813 176.600 0.101 0.000 1.083 34 K CA -0.283 56.148 56.287 0.240 0.000 0.918 34 K CB 0.555 33.253 32.500 0.329 0.000 1.089 34 K HN 0.527 nan 8.250 nan 0.000 0.473 46 S N -2.134 113.530 115.700 -0.059 0.000 2.462 46 S HA 0.111 4.574 4.470 -0.012 0.000 0.269 46 S C 1.225 175.799 174.600 -0.044 0.000 1.005 46 S CA 1.150 59.312 58.200 -0.062 0.000 1.260 46 S CB -0.504 62.676 63.200 -0.033 0.000 0.990 46 S HN 0.296 nan 8.310 nan 0.000 0.477 47 T N 2.210 116.747 114.554 -0.027 0.000 3.035 47 T HA 0.208 4.551 4.350 -0.012 0.000 0.268 47 T C 1.880 176.567 174.700 -0.021 0.000 1.109 47 T CA 1.052 63.142 62.100 -0.017 0.000 1.119 47 T CB -0.298 68.566 68.868 -0.006 0.000 0.900 47 T HN 0.489 nan 8.240 nan 0.000 0.503 48 A N 2.282 125.082 122.820 -0.033 0.000 1.849 48 A HA -0.095 4.218 4.320 -0.012 0.000 0.217 48 A C 2.222 179.774 177.584 -0.054 0.000 1.202 48 A CA 1.162 53.175 52.037 -0.040 0.000 0.629 48 A CB -0.913 18.053 19.000 -0.056 0.000 0.834 48 A HN 0.400 nan 8.150 nan 0.000 0.447 49 I N -0.254 120.268 120.570 -0.081 0.000 2.300 49 I HA -0.261 3.902 4.170 -0.012 0.000 0.252 49 I C 2.530 178.623 176.117 -0.040 0.000 1.119 49 I CA 1.784 63.039 61.300 -0.075 0.000 1.384 49 I CB -0.670 37.274 38.000 -0.093 0.000 1.062 49 I HN 0.392 nan 8.210 nan 0.000 0.426 50 R N -0.161 120.321 120.500 -0.030 0.000 2.055 50 R HA -0.097 4.236 4.340 -0.012 0.000 0.226 50 R C 2.167 178.457 176.300 -0.017 0.000 1.135 50 R CA 0.951 57.041 56.100 -0.018 0.000 0.959 50 R CB -0.340 29.953 30.300 -0.011 0.000 0.854 50 R HN 0.363 nan 8.270 nan 0.000 0.431 51 E N 1.159 121.350 120.200 -0.015 0.000 2.077 51 E HA -0.184 4.159 4.350 -0.012 0.000 0.193 51 E C 2.144 178.733 176.600 -0.018 0.000 0.989 51 E CA 1.489 57.884 56.400 -0.010 0.000 0.800 51 E CB -0.044 29.657 29.700 0.002 0.000 0.746 51 E HN 0.343 nan 8.360 nan 0.000 0.452 52 I N -1.205 119.350 120.570 -0.026 0.000 2.163 52 I HA -0.224 3.939 4.170 -0.012 0.000 0.243 52 I C 2.364 178.456 176.117 -0.042 0.000 1.085 52 I CA 1.204 62.483 61.300 -0.035 0.000 1.347 52 I CB -0.831 37.143 38.000 -0.044 0.000 1.044 52 I HN -0.096 nan 8.210 nan 0.000 0.408 53 S N 1.491 117.168 115.700 -0.038 0.000 2.392 53 S HA -0.131 4.332 4.470 -0.012 0.000 0.232 53 S C 1.989 176.568 174.600 -0.034 0.000 1.041 53 S CA 1.481 59.660 58.200 -0.035 0.000 1.026 53 S CB -0.445 62.741 63.200 -0.023 0.000 0.845 53 S HN 0.358 nan 8.310 nan 0.000 0.465 54 L N 1.212 122.417 121.223 -0.029 0.000 2.081 54 L HA -0.087 4.246 4.340 -0.012 0.000 0.212 54 L C 2.062 178.902 176.870 -0.049 0.000 1.080 54 L CA 1.559 56.381 54.840 -0.030 0.000 0.754 54 L CB -1.423 40.623 42.059 -0.021 0.000 0.893 54 L HN 0.371 nan 8.230 nan 0.000 0.433 55 L N -0.909 120.277 121.223 -0.062 0.000 2.201 55 L HA -0.201 4.132 4.340 -0.012 0.000 0.212 55 L C 2.483 179.303 176.870 -0.084 0.000 1.105 55 L CA 0.763 55.545 54.840 -0.097 0.000 0.775 55 L CB -0.434 41.566 42.059 -0.098 0.000 0.913 55 L HN 0.284 nan 8.230 nan 0.000 0.440 56 K N 0.016 120.378 120.400 -0.063 0.000 2.113 56 K HA -0.221 4.092 4.320 -0.012 0.000 0.208 56 K C 1.532 178.107 176.600 -0.041 0.000 1.047 56 K CA 1.269 57.524 56.287 -0.054 0.000 0.928 56 K CB -0.147 32.324 32.500 -0.048 0.000 0.716 56 K HN 0.124 nan 8.250 nan 0.000 0.446 57 E N 0.738 120.915 120.200 -0.039 0.000 2.476 57 E HA 0.033 4.376 4.350 -0.012 0.000 0.191 57 E C -0.331 176.253 176.600 -0.026 0.000 1.064 57 E CA -0.059 56.326 56.400 -0.024 0.000 0.866 57 E CB 0.009 29.700 29.700 -0.015 0.000 0.952 57 E HN 0.028 nan 8.360 nan 0.000 0.492 58 L N 1.704 122.900 121.223 -0.045 0.000 2.384 58 L HA 0.217 4.550 4.340 -0.012 0.000 0.258 58 L C -0.974 175.928 176.870 0.053 0.000 1.266 58 L CA 0.224 55.066 54.840 0.002 0.000 1.162 58 L CB -0.556 41.438 42.059 -0.108 0.000 1.375 58 L HN -0.082 nan 8.230 nan 0.000 0.420 59 N N 2.094 120.819 118.700 0.042 0.000 2.424 59 N HA 0.496 5.229 4.740 -0.012 0.000 0.271 59 N C -1.262 174.058 175.510 -0.318 0.000 0.985 59 N CA -0.650 52.351 53.050 -0.082 0.000 0.921 59 N CB 0.934 39.388 38.487 -0.055 0.000 1.149 59 N HN 0.459 nan 8.380 nan 0.000 0.492 60 H N 1.404 120.203 119.070 -0.452 0.000 3.038 60 H HA 0.265 4.814 4.556 -0.012 0.000 0.362 60 H C -2.253 172.909 175.328 -0.276 0.000 1.167 60 H CA -1.640 54.059 56.048 -0.582 0.000 1.197 60 H CB 1.917 31.109 29.762 -0.950 0.000 1.840 60 H HN 0.299 nan 8.280 nan 0.000 0.540 61 P HA -0.092 nan 4.420 nan 0.000 0.218 61 P C -0.200 177.063 177.300 -0.061 0.000 1.146 61 P CA 1.393 64.334 63.100 -0.265 0.000 0.813 61 P CB 0.201 31.701 31.700 -0.333 0.000 0.778 62 N N -1.312 117.485 118.700 0.161 0.000 2.273 62 N HA 0.220 4.953 4.740 -0.012 0.000 0.231 62 N C -0.251 175.350 175.510 0.151 0.000 1.134 62 N CA -0.057 53.090 53.050 0.162 0.000 0.856 62 N CB 0.097 38.687 38.487 0.173 0.000 1.068 62 N HN 0.131 nan 8.380 nan 0.000 0.510 63 I N 0.750 121.406 120.570 0.144 0.000 2.418 63 I HA 0.208 4.371 4.170 -0.012 0.000 0.287 63 I C -0.224 175.950 176.117 0.095 0.000 1.008 63 I CA -1.100 60.289 61.300 0.149 0.000 1.104 63 I CB 2.064 40.146 38.000 0.137 0.000 1.264 63 I HN -0.220 nan 8.210 nan 0.000 0.438 64 V N 6.191 126.172 119.914 0.112 0.000 2.583 64 V HA -0.129 3.984 4.120 -0.012 0.000 0.302 64 V C 0.680 176.853 176.094 0.132 0.000 1.033 64 V CA 0.252 62.609 62.300 0.094 0.000 1.194 64 V CB -0.121 31.739 31.823 0.061 0.000 0.879 64 V HN 0.688 nan 8.190 nan 0.000 0.482 65 K N 4.881 125.350 120.400 0.116 0.000 2.298 65 K HA 0.303 4.616 4.320 -0.012 0.000 0.280 65 K C -0.455 176.251 176.600 0.176 0.000 1.032 65 K CA -0.733 55.614 56.287 0.099 0.000 0.958 65 K CB 0.760 33.289 32.500 0.049 0.000 0.978 65 K HN 0.527 nan 8.250 nan 0.000 0.472 66 L N 6.591 127.880 121.223 0.111 0.000 2.315 66 L HA 0.146 4.479 4.340 -0.012 0.000 0.283 66 L C 0.226 177.027 176.870 -0.115 0.000 1.089 66 L CA 0.325 55.134 54.840 -0.051 0.000 0.833 66 L CB 0.496 42.494 42.059 -0.101 0.000 1.170 66 L HN 0.879 nan 8.230 nan 0.000 0.442 67 L N 2.923 124.050 121.223 -0.161 0.000 2.071 67 L HA 0.208 4.541 4.340 -0.012 0.000 0.201 67 L C 0.183 176.999 176.870 -0.091 0.000 1.076 67 L CA 0.615 55.408 54.840 -0.079 0.000 0.755 67 L CB -0.066 41.975 42.059 -0.030 0.000 0.915 67 L HN 0.609 nan 8.230 nan 0.000 0.445 68 D N -1.119 119.194 120.400 -0.145 0.000 2.645 68 D HA 0.424 5.057 4.640 -0.012 0.000 0.228 68 D C -1.167 175.043 176.300 -0.151 0.000 1.148 68 D CA -0.234 53.711 54.000 -0.093 0.000 0.860 68 D CB 3.592 44.390 40.800 -0.003 0.000 1.548 68 D HN -0.299 nan 8.370 nan 0.000 0.460 69 V N 1.977 121.844 119.914 -0.078 0.000 2.407 69 V HA 0.424 4.537 4.120 -0.012 0.000 0.291 69 V C -0.127 175.983 176.094 0.026 0.000 1.018 69 V CA -0.593 61.673 62.300 -0.057 0.000 0.842 69 V CB 1.424 33.214 31.823 -0.055 0.000 0.996 69 V HN 0.385 nan 8.190 nan 0.000 0.426 70 I N 4.725 125.343 120.570 0.080 0.000 2.390 70 I HA 0.364 4.527 4.170 -0.012 0.000 0.283 70 I C 0.045 176.287 176.117 0.208 0.000 1.016 70 I CA -0.267 61.130 61.300 0.161 0.000 1.151 70 I CB 0.892 39.026 38.000 0.222 0.000 1.293 70 I HN 0.669 nan 8.210 nan 0.000 0.458 71 H N 5.890 124.988 119.070 0.047 0.000 2.562 71 H HA 0.502 5.051 4.556 -0.012 0.000 0.314 71 H C -0.966 174.387 175.328 0.043 0.000 1.079 71 H CA -0.057 55.998 56.048 0.010 0.000 1.349 71 H CB 1.244 31.001 29.762 -0.008 0.000 1.432 71 H HN 0.532 nan 8.280 nan 0.000 0.479 72 T N 4.665 119.189 114.554 -0.050 0.000 3.486 72 T HA 0.024 4.367 4.350 -0.012 0.000 0.375 72 T C -0.652 174.034 174.700 -0.024 0.000 1.459 72 T CA -0.579 61.461 62.100 -0.101 0.000 1.151 72 T CB 0.789 69.704 68.868 0.078 0.000 1.336 72 T HN 0.903 nan 8.240 nan 0.000 0.477 73 E N 2.341 122.503 120.200 -0.062 0.000 2.722 73 E HA -0.201 4.142 4.350 -0.012 0.000 0.265 73 E C -0.046 176.563 176.600 0.015 0.000 1.081 73 E CA 0.919 57.317 56.400 -0.003 0.000 0.781 73 E CB -1.167 28.562 29.700 0.047 0.000 1.372 73 E HN 0.843 nan 8.360 nan 0.000 0.423 74 N N 0.164 118.889 118.700 0.041 0.000 2.714 74 N HA -0.202 4.531 4.740 -0.012 0.000 0.252 74 N C -0.893 174.634 175.510 0.029 0.000 1.014 74 N CA 1.530 54.659 53.050 0.133 0.000 0.735 74 N CB -0.338 38.206 38.487 0.095 0.000 0.924 74 N HN 0.265 nan 8.380 nan 0.000 0.540 75 K N 0.048 120.422 120.400 -0.042 0.000 3.029 75 K HA 0.196 4.509 4.320 -0.012 0.000 0.169 75 K C -0.309 175.909 176.600 -0.637 0.000 1.090 75 K CA -0.912 55.193 56.287 -0.302 0.000 0.883 75 K CB 0.713 33.028 32.500 -0.309 0.000 1.080 75 K HN 0.069 nan 8.250 nan 0.000 0.613 76 L N 2.257 123.296 121.223 -0.306 0.000 2.667 76 L HA -0.080 4.253 4.340 -0.012 0.000 0.278 76 L C -0.883 175.751 176.870 -0.393 0.000 1.217 76 L CA 0.856 55.552 54.840 -0.241 0.000 0.935 76 L CB -0.456 41.517 42.059 -0.142 0.000 1.193 76 L HN 0.230 nan 8.230 nan 0.000 0.493 77 Y N 5.605 125.911 120.300 0.010 0.000 2.335 77 Y HA 0.517 5.060 4.550 -0.012 0.000 0.338 77 Y C -0.106 175.731 175.900 -0.105 0.000 0.977 77 Y CA -0.839 57.236 58.100 -0.042 0.000 1.114 77 Y CB 1.052 39.469 38.460 -0.071 0.000 1.182 77 Y HN 0.331 nan 8.280 nan 0.000 0.463 78 L N 4.510 125.736 121.223 0.005 0.000 2.296 78 L HA 0.610 4.943 4.340 -0.012 0.000 0.286 78 L C -0.770 175.864 176.870 -0.394 0.000 1.023 78 L CA -1.115 53.571 54.840 -0.256 0.000 0.812 78 L CB 1.394 43.287 42.059 -0.276 0.000 1.223 78 L HN 0.312 nan 8.230 nan 0.000 0.421 79 V N 3.834 123.429 119.914 -0.531 0.000 2.347 79 V HA 0.427 4.540 4.120 -0.012 0.000 0.280 79 V C -0.320 175.465 176.094 -0.516 0.000 1.021 79 V CA -0.286 61.767 62.300 -0.412 0.000 0.847 79 V CB 1.066 32.716 31.823 -0.288 0.000 0.990 79 V HN 0.391 nan 8.190 nan 0.000 0.444 80 F N 1.911 121.856 119.950 -0.008 0.000 2.523 80 F HA 0.474 4.993 4.527 -0.012 0.000 0.329 80 F C 0.704 176.537 175.800 0.056 0.000 1.061 80 F CA -1.020 56.993 58.000 0.022 0.000 0.967 80 F CB 1.152 40.168 39.000 0.027 0.000 1.218 80 F HN 0.594 nan 8.300 nan 0.000 0.480 81 E N 1.720 122.075 120.200 0.259 0.000 2.437 81 E HA 0.021 4.364 4.350 -0.012 0.000 0.263 81 E C -1.503 175.233 176.600 0.226 0.000 1.030 81 E CA -0.206 56.311 56.400 0.195 0.000 0.934 81 E CB 0.661 30.439 29.700 0.130 0.000 0.943 81 E HN 0.516 nan 8.360 nan 0.000 0.444 82 F N 4.448 124.425 119.950 0.046 0.000 2.450 82 F HA 0.444 4.963 4.527 -0.014 0.000 0.332 82 F C -1.472 174.309 175.800 -0.032 0.000 1.093 82 F CA -1.021 56.975 58.000 -0.007 0.000 1.003 82 F CB 0.964 39.937 39.000 -0.045 0.000 1.151 82 F HN 0.330 nan 8.300 nan 0.000 0.474 83 L N 6.027 126.700 121.223 -0.916 0.000 2.370 83 L HA 0.287 4.620 4.340 -0.012 0.000 0.266 83 L C 0.302 176.533 176.870 -1.066 0.000 1.002 83 L CA -0.627 53.793 54.840 -0.700 0.000 0.818 83 L CB 1.552 43.416 42.059 -0.325 0.000 1.325 83 L HN 0.764 nan 8.230 nan 0.000 0.418 84 H N 0.061 118.783 119.070 -0.580 0.000 2.535 84 H HA 0.161 4.714 4.556 -0.005 0.000 0.273 84 H C 0.289 175.492 175.328 -0.209 0.000 0.983 84 H CA 0.643 56.472 56.048 -0.364 0.000 1.238 84 H CB 0.594 30.318 29.762 -0.064 0.000 1.412 84 H HN 0.502 nan 8.280 nan 0.000 0.562 85 Q N 0.687 120.425 119.800 -0.103 0.000 2.456 85 Q HA 0.253 4.586 4.340 -0.012 0.000 0.284 85 Q C -1.628 174.317 176.000 -0.091 0.000 1.061 85 Q CA -1.095 54.677 55.803 -0.051 0.000 0.799 85 Q CB 2.000 30.738 28.738 -0.000 0.000 1.445 85 Q HN 0.261 nan 8.270 nan 0.000 0.411 86 D N 1.043 121.414 120.400 -0.049 0.000 2.340 86 D HA 0.177 4.810 4.640 -0.012 0.000 0.243 86 D C 0.384 176.678 176.300 -0.009 0.000 0.988 86 D CA -0.741 53.219 54.000 -0.067 0.000 0.959 86 D CB 0.897 41.656 40.800 -0.068 0.000 1.226 86 D HN 0.492 nan 8.370 nan 0.000 0.509 87 L N 0.490 121.690 121.223 -0.037 0.000 2.141 87 L HA -0.022 4.311 4.340 -0.012 0.000 0.209 87 L C 2.108 179.049 176.870 0.118 0.000 1.094 87 L CA 1.815 56.689 54.840 0.056 0.000 0.763 87 L CB -0.763 41.284 42.059 -0.020 0.000 0.908 87 L HN 0.657 nan 8.230 nan 0.000 0.437 88 K N 0.136 120.562 120.400 0.044 0.000 2.044 88 K HA -0.297 4.016 4.320 -0.012 0.000 0.210 88 K C 2.245 178.887 176.600 0.070 0.000 1.049 88 K CA 2.157 58.473 56.287 0.049 0.000 0.927 88 K CB -0.255 32.250 32.500 0.009 0.000 0.713 88 K HN 0.233 nan 8.250 nan 0.000 0.443 89 K N -0.277 120.167 120.400 0.073 0.000 2.097 89 K HA -0.128 4.185 4.320 -0.012 0.000 0.205 89 K C 1.886 178.558 176.600 0.120 0.000 1.050 89 K CA 1.375 57.708 56.287 0.078 0.000 0.938 89 K CB -0.504 32.038 32.500 0.070 0.000 0.718 89 K HN 0.242 nan 8.250 nan 0.000 0.442 90 F N 1.018 120.979 119.950 0.018 0.000 2.134 90 F HA -0.082 4.435 4.527 -0.017 0.000 0.299 90 F C 1.835 177.667 175.800 0.054 0.000 1.097 90 F CA 1.669 59.695 58.000 0.042 0.000 1.264 90 F CB -0.192 38.847 39.000 0.064 0.000 1.001 90 F HN 0.009 nan 8.300 nan 0.000 0.479 91 M N -0.154 119.460 119.600 0.024 0.000 2.086 91 M HA -0.232 4.241 4.480 -0.012 0.000 0.261 91 M C 1.797 178.039 176.300 -0.096 0.000 1.067 91 M CA 1.929 57.189 55.300 -0.066 0.000 1.116 91 M CB -0.696 31.935 32.600 0.051 0.000 1.348 91 M HN 0.018 nan 8.290 nan 0.000 0.407 92 D N 0.628 121.007 120.400 -0.035 0.000 2.149 92 D HA -0.108 4.525 4.640 -0.012 0.000 0.198 92 D C 1.879 178.139 176.300 -0.065 0.000 0.990 92 D CA 1.619 55.601 54.000 -0.030 0.000 0.839 92 D CB -0.196 40.605 40.800 0.003 0.000 0.948 92 D HN 0.362 nan 8.370 nan 0.000 0.460 93 A N -0.032 122.731 122.820 -0.095 0.000 2.066 93 A HA -0.014 4.299 4.320 -0.012 0.000 0.218 93 A C 2.090 179.566 177.584 -0.180 0.000 1.157 93 A CA 0.917 52.888 52.037 -0.109 0.000 0.670 93 A CB 0.055 19.011 19.000 -0.073 0.000 0.804 93 A HN 0.103 nan 8.150 nan 0.000 0.453 94 S N -0.581 114.947 115.700 -0.286 0.000 2.540 94 S HA 0.364 4.827 4.470 -0.012 0.000 0.218 94 S C 1.821 176.325 174.600 -0.159 0.000 0.977 94 S CA 0.328 58.359 58.200 -0.282 0.000 0.918 94 S CB 0.253 63.163 63.200 -0.482 0.000 0.806 94 S HN 0.706 nan 8.310 nan 0.000 0.496 95 A N 1.856 124.605 122.820 -0.117 0.000 1.986 95 A HA -0.049 4.264 4.320 -0.012 0.000 0.220 95 A C 1.870 179.418 177.584 -0.061 0.000 1.171 95 A CA 1.203 53.195 52.037 -0.075 0.000 0.640 95 A CB -0.540 18.429 19.000 -0.052 0.000 0.811 95 A HN 0.503 nan 8.150 nan 0.000 0.451 96 L N -1.249 119.940 121.223 -0.057 0.000 2.270 96 L HA -0.034 4.299 4.340 -0.012 0.000 0.210 96 L C 2.668 179.514 176.870 -0.040 0.000 1.104 96 L CA 1.731 56.546 54.840 -0.043 0.000 0.804 96 L CB -0.448 41.590 42.059 -0.035 0.000 0.937 96 L HN 0.638 nan 8.230 nan 0.000 0.450 97 T N -2.405 112.120 114.554 -0.047 0.000 2.969 97 T HA 0.306 4.649 4.350 -0.012 0.000 0.250 97 T C 0.904 175.579 174.700 -0.042 0.000 1.021 97 T CA 0.462 62.539 62.100 -0.039 0.000 1.003 97 T CB 0.446 69.294 68.868 -0.033 0.000 1.040 97 T HN 0.397 nan 8.240 nan 0.000 0.492 98 G N 1.507 110.271 108.800 -0.059 0.000 2.764 98 G HA2 -0.107 3.846 3.960 -0.012 0.000 0.686 98 G HA3 -0.107 3.846 3.960 -0.012 0.000 0.686 98 G C -0.530 174.341 174.900 -0.049 0.000 1.258 98 G CA -0.459 44.610 45.100 -0.052 0.000 0.846 98 G HN 0.680 nan 8.290 nan 0.000 0.596 99 I N 3.593 124.140 120.570 -0.038 0.000 2.618 99 I HA 0.172 4.335 4.170 -0.012 0.000 0.284 99 I C -1.333 174.805 176.117 0.036 0.000 1.146 99 I CA -1.433 59.873 61.300 0.010 0.000 1.425 99 I CB 0.723 38.782 38.000 0.097 0.000 1.383 99 I HN 0.291 nan 8.210 nan 0.000 0.562 100 P HA -0.032 nan 4.420 nan 0.000 0.268 100 P C 0.562 177.880 177.300 0.031 0.000 1.204 100 P CA -0.310 62.804 63.100 0.023 0.000 0.768 100 P CB 0.692 32.399 31.700 0.011 0.000 0.842 101 L N 6.532 127.780 121.223 0.041 0.000 2.021 101 L HA -0.146 4.187 4.340 -0.012 0.000 0.215 101 L C -0.949 175.937 176.870 0.028 0.000 1.074 101 L CA 2.652 57.536 54.840 0.072 0.000 0.760 101 L CB -2.111 39.994 42.059 0.077 0.000 0.889 101 L HN 0.373 nan 8.230 nan 0.000 0.433 102 P HA -0.152 nan 4.420 nan 0.000 0.220 102 P C 1.822 179.069 177.300 -0.089 0.000 1.148 102 P CA 1.115 64.174 63.100 -0.067 0.000 0.803 102 P CB -0.040 31.619 31.700 -0.068 0.000 0.782 103 L N -1.242 119.918 121.223 -0.105 0.000 2.162 103 L HA 0.046 4.379 4.340 -0.012 0.000 0.205 103 L C 2.113 178.820 176.870 -0.273 0.000 1.086 103 L CA 1.298 55.982 54.840 -0.260 0.000 0.778 103 L CB -0.888 41.016 42.059 -0.259 0.000 0.928 103 L HN -0.167 nan 8.230 nan 0.000 0.446 104 I N -0.159 120.396 120.570 -0.026 0.000 2.208 104 I HA -0.341 3.822 4.170 -0.012 0.000 0.245 104 I C 2.510 178.744 176.117 0.195 0.000 1.097 104 I CA 1.744 63.136 61.300 0.152 0.000 1.363 104 I CB -0.341 37.816 38.000 0.261 0.000 1.051 104 I HN 0.307 nan 8.210 nan 0.000 0.413 105 K N 0.423 120.906 120.400 0.138 0.000 2.097 105 K HA -0.186 4.127 4.320 -0.012 0.000 0.205 105 K C 2.320 179.043 176.600 0.204 0.000 1.050 105 K CA 1.667 58.039 56.287 0.142 0.000 0.938 105 K CB -0.083 32.326 32.500 -0.152 0.000 0.718 105 K HN 0.109 nan 8.250 nan 0.000 0.442 106 S N -0.553 115.187 115.700 0.068 0.000 2.368 106 S HA -0.134 4.329 4.470 -0.012 0.000 0.224 106 S C 1.837 176.592 174.600 0.259 0.000 1.029 106 S CA 0.830 59.083 58.200 0.088 0.000 0.988 106 S CB -0.348 62.827 63.200 -0.041 0.000 0.838 106 S HN 0.405 nan 8.310 nan 0.000 0.462 107 Y N 1.125 121.492 120.300 0.111 0.000 2.163 107 Y HA 0.032 4.574 4.550 -0.013 0.000 0.288 107 Y C 2.307 178.255 175.900 0.079 0.000 1.136 107 Y CA 0.488 58.635 58.100 0.079 0.000 1.147 107 Y CB -1.308 37.198 38.460 0.077 0.000 0.987 107 Y HN 0.285 nan 8.280 nan 0.000 0.509 108 L N -0.659 120.737 121.223 0.289 0.000 2.012 108 L HA -0.240 4.093 4.340 -0.012 0.000 0.210 108 L C 2.275 179.221 176.870 0.128 0.000 1.073 108 L CA 1.622 56.566 54.840 0.173 0.000 0.748 108 L CB -1.236 40.882 42.059 0.097 0.000 0.891 108 L HN 0.153 nan 8.230 nan 0.000 0.431 109 F N -0.050 119.879 119.950 -0.034 0.000 2.134 109 F HA -0.238 4.282 4.527 -0.012 0.000 0.299 109 F C 2.485 178.159 175.800 -0.209 0.000 1.097 109 F CA 1.848 59.600 58.000 -0.414 0.000 1.264 109 F CB -0.194 38.532 39.000 -0.456 0.000 1.001 109 F HN 0.220 nan 8.300 nan 0.000 0.479 110 Q N -0.542 119.297 119.800 0.066 0.000 2.119 110 Q HA -0.160 4.173 4.340 -0.012 0.000 0.201 110 Q C 2.080 178.038 176.000 -0.069 0.000 0.972 110 Q CA 1.061 56.870 55.803 0.011 0.000 0.847 110 Q CB -0.205 28.602 28.738 0.115 0.000 0.903 110 Q HN 0.327 nan 8.270 nan 0.000 0.433 111 L N 0.285 121.472 121.223 -0.059 0.000 2.056 111 L HA -0.126 4.207 4.340 -0.012 0.000 0.207 111 L C 2.054 178.840 176.870 -0.141 0.000 1.078 111 L CA 1.525 56.313 54.840 -0.087 0.000 0.749 111 L CB -0.859 41.162 42.059 -0.063 0.000 0.901 111 L HN 0.251 nan 8.230 nan 0.000 0.433 112 L N -1.242 119.873 121.223 -0.181 0.000 2.083 112 L HA -0.261 4.072 4.340 -0.012 0.000 0.209 112 L C 2.561 179.266 176.870 -0.275 0.000 1.083 112 L CA 1.060 55.767 54.840 -0.223 0.000 0.752 112 L CB -0.422 41.477 42.059 -0.266 0.000 0.899 112 L HN 0.382 nan 8.230 nan 0.000 0.433 113 Q N -0.434 119.162 119.800 -0.341 0.000 2.079 113 Q HA -0.143 4.190 4.340 -0.012 0.000 0.200 113 Q C 2.339 178.184 176.000 -0.259 0.000 0.974 113 Q CA 1.420 57.065 55.803 -0.263 0.000 0.840 113 Q CB -0.367 28.254 28.738 -0.196 0.000 0.898 113 Q HN 0.612 nan 8.270 nan 0.000 0.430 114 G N 0.878 109.532 108.800 -0.243 0.000 2.421 114 G HA2 -0.227 3.726 3.960 -0.012 0.000 0.216 114 G HA3 -0.227 3.726 3.960 -0.012 0.000 0.216 114 G C 1.394 176.172 174.900 -0.204 0.000 1.171 114 G CA 0.478 45.385 45.100 -0.321 0.000 0.775 114 G HN 0.170 nan 8.290 nan 0.000 0.543 115 L N 0.602 121.692 121.223 -0.223 0.000 2.046 115 L HA -0.059 4.274 4.340 -0.012 0.000 0.208 115 L C 3.426 180.041 176.870 -0.425 0.000 1.077 115 L CA 0.994 55.586 54.840 -0.414 0.000 0.747 115 L CB -0.398 41.381 42.059 -0.468 0.000 0.896 115 L HN 0.327 nan 8.230 nan 0.000 0.432 116 A N -0.301 122.392 122.820 -0.211 0.000 1.933 116 A HA -0.272 4.041 4.320 -0.012 0.000 0.218 116 A C 2.124 179.710 177.584 0.003 0.000 1.175 116 A CA 1.470 53.467 52.037 -0.067 0.000 0.628 116 A CB -0.742 18.231 19.000 -0.044 0.000 0.814 116 A HN 0.403 nan 8.150 nan 0.000 0.444 117 F N 0.498 120.342 119.950 -0.177 0.000 2.051 117 F HA -0.243 4.278 4.527 -0.010 0.000 0.296 117 F C 2.558 178.412 175.800 0.090 0.000 1.122 117 F CA 1.798 59.752 58.000 -0.077 0.000 1.201 117 F CB -0.850 37.933 39.000 -0.361 0.000 0.978 117 F HN 0.307 nan 8.300 nan 0.000 0.472 118 C N 0.458 119.795 119.300 0.063 0.000 2.393 118 C HA -0.269 4.184 4.460 -0.012 0.000 0.276 118 C C 2.713 177.789 174.990 0.144 0.000 1.215 118 C CA 1.775 60.845 59.018 0.086 0.000 1.743 118 C CB -1.898 26.006 27.740 0.273 0.000 2.044 118 C HN 0.571 nan 8.230 nan 0.000 0.464 119 H N 0.766 119.872 119.070 0.059 0.000 2.387 119 H HA -0.150 4.399 4.556 -0.011 0.000 0.299 119 H C 2.452 177.768 175.328 -0.020 0.000 1.099 119 H CA 1.521 57.594 56.048 0.043 0.000 1.315 119 H CB -0.098 29.694 29.762 0.050 0.000 1.380 119 H HN 0.640 nan 8.280 nan 0.000 0.513 120 S N 0.137 115.862 115.700 0.043 0.000 2.447 120 S HA -0.154 4.309 4.470 -0.012 0.000 0.233 120 S C 1.276 175.712 174.600 -0.273 0.000 1.006 120 S CA 1.142 59.271 58.200 -0.118 0.000 0.957 120 S CB -0.237 62.853 63.200 -0.184 0.000 0.773 120 S HN 0.526 nan 8.310 nan 0.000 0.507 121 H N 0.494 119.449 119.070 -0.192 0.000 2.529 121 H HA 0.478 5.027 4.556 -0.012 0.000 0.277 121 H C 0.495 175.778 175.328 -0.075 0.000 1.004 121 H CA -0.077 55.862 56.048 -0.181 0.000 1.167 121 H CB 0.217 29.791 29.762 -0.314 0.000 1.445 121 H HN 0.255 nan 8.280 nan 0.000 0.554 122 R N -0.706 119.829 120.500 0.058 0.000 3.774 122 R HA -0.115 4.218 4.340 -0.012 0.000 0.320 122 R C -1.202 175.159 176.300 0.102 0.000 1.175 122 R CA 0.430 56.567 56.100 0.062 0.000 0.849 122 R CB -1.947 28.370 30.300 0.028 0.000 1.365 122 R HN 0.042 nan 8.270 nan 0.000 0.502 123 V N 2.166 122.174 119.914 0.158 0.000 2.398 123 V HA 0.451 4.564 4.120 -0.012 0.000 0.286 123 V C 0.691 176.990 176.094 0.341 0.000 1.026 123 V CA -0.636 61.785 62.300 0.203 0.000 0.868 123 V CB 1.629 33.542 31.823 0.150 0.000 0.982 123 V HN 0.107 nan 8.190 nan 0.000 0.443 124 L N 3.251 124.667 121.223 0.321 0.000 2.344 124 L HA 0.533 4.866 4.340 -0.012 0.000 0.272 124 L C 1.354 178.459 176.870 0.392 0.000 1.035 124 L CA -0.780 54.285 54.840 0.375 0.000 0.807 124 L CB 1.045 43.282 42.059 0.296 0.000 1.237 124 L HN 0.671 nan 8.230 nan 0.000 0.442 125 H N 2.083 121.266 119.070 0.189 0.000 2.329 125 H HA 0.038 4.587 4.556 -0.012 0.000 0.306 125 H C 0.891 176.244 175.328 0.042 0.000 1.062 125 H CA 1.668 57.658 56.048 -0.096 0.000 1.364 125 H CB 0.563 30.050 29.762 -0.458 0.000 1.409 125 H HN 0.659 nan 8.280 nan 0.000 0.519 126 R N -0.991 119.677 120.500 0.281 0.000 3.606 126 R HA -0.174 4.159 4.340 -0.012 0.000 0.439 126 R C -0.280 176.134 176.300 0.189 0.000 0.585 126 R CA 1.433 57.654 56.100 0.202 0.000 1.521 126 R CB -1.488 28.946 30.300 0.223 0.000 2.112 126 R HN 0.353 nan 8.270 nan 0.000 0.375 127 D N 0.595 121.224 120.400 0.381 0.000 2.908 127 D HA 0.267 4.900 4.640 -0.012 0.000 0.361 127 D C -0.468 175.886 176.300 0.090 0.000 1.416 127 D CA -0.206 53.927 54.000 0.222 0.000 0.796 127 D CB 0.277 41.181 40.800 0.174 0.000 1.185 127 D HN 0.109 nan 8.370 nan 0.000 0.451 128 L N 1.672 122.809 121.223 -0.144 0.000 2.490 128 L HA 0.162 4.495 4.340 -0.012 0.000 0.274 128 L C 0.555 177.210 176.870 -0.358 0.000 1.201 128 L CA 0.706 55.266 54.840 -0.467 0.000 0.869 128 L CB 0.341 42.150 42.059 -0.416 0.000 1.123 128 L HN 0.165 nan 8.230 nan 0.000 0.484 129 K N 2.099 122.220 120.400 -0.464 0.000 2.575 129 K HA 0.430 4.743 4.320 -0.012 0.000 0.279 129 K C -2.713 173.594 176.600 -0.488 0.000 0.969 129 K CA -1.611 54.271 56.287 -0.675 0.000 0.868 129 K CB 1.298 33.540 32.500 -0.431 0.000 1.457 129 K HN -0.062 nan 8.250 nan 0.000 0.426 130 P HA -0.171 nan 4.420 nan 0.000 0.218 130 P C 0.660 177.862 177.300 -0.163 0.000 1.148 130 P CA 1.311 64.279 63.100 -0.221 0.000 0.822 130 P CB 0.169 31.811 31.700 -0.096 0.000 0.784 131 Q N -1.002 118.702 119.800 -0.160 0.000 2.226 131 Q HA -0.101 4.232 4.340 -0.012 0.000 0.204 131 Q C 1.304 177.232 176.000 -0.120 0.000 0.975 131 Q CA 1.116 56.851 55.803 -0.114 0.000 0.866 131 Q CB -0.761 27.916 28.738 -0.101 0.000 0.915 131 Q HN 0.270 nan 8.270 nan 0.000 0.440 132 N N -0.447 118.161 118.700 -0.153 0.000 2.322 132 N HA 0.115 4.848 4.740 -0.012 0.000 0.194 132 N C -0.726 174.682 175.510 -0.170 0.000 1.126 132 N CA 0.287 53.255 53.050 -0.138 0.000 0.845 132 N CB 0.482 38.880 38.487 -0.148 0.000 0.976 132 N HN 0.209 nan 8.380 nan 0.000 0.475 133 L N 1.079 122.193 121.223 -0.182 0.000 2.313 133 L HA 0.496 4.829 4.340 -0.012 0.000 0.283 133 L C -0.452 176.306 176.870 -0.186 0.000 1.013 133 L CA -0.530 54.194 54.840 -0.192 0.000 0.816 133 L CB 1.749 43.681 42.059 -0.212 0.000 1.236 133 L HN -0.249 nan 8.230 nan 0.000 0.419 134 L N 5.098 126.207 121.223 -0.189 0.000 2.346 134 L HA 0.661 4.994 4.340 -0.012 0.000 0.276 134 L C -0.323 176.410 176.870 -0.227 0.000 1.006 134 L CA -0.706 54.019 54.840 -0.193 0.000 0.817 134 L CB 2.164 44.118 42.059 -0.176 0.000 1.272 134 L HN 0.568 nan 8.230 nan 0.000 0.421 135 I N -0.189 120.243 120.570 -0.231 0.000 2.740 135 I HA 0.661 4.824 4.170 -0.012 0.000 0.303 135 I C -0.873 175.150 176.117 -0.157 0.000 1.044 135 I CA -0.666 60.484 61.300 -0.250 0.000 1.064 135 I CB 2.124 39.902 38.000 -0.370 0.000 1.249 135 I HN 0.597 nan 8.210 nan 0.000 0.433 136 N N 0.953 119.588 118.700 -0.109 0.000 2.619 136 N HA 0.370 5.103 4.740 -0.012 0.000 0.294 136 N C 0.587 176.069 175.510 -0.047 0.000 1.279 136 N CA -0.181 52.836 53.050 -0.056 0.000 0.867 136 N CB 0.583 39.056 38.487 -0.023 0.000 1.329 136 N HN 0.743 nan 8.380 nan 0.000 0.557 137 T N -3.401 111.134 114.554 -0.032 0.000 3.035 137 T HA -0.007 4.336 4.350 -0.012 0.000 0.268 137 T C 0.595 175.295 174.700 -0.000 0.000 1.109 137 T CA 0.818 62.907 62.100 -0.018 0.000 1.119 137 T CB -0.303 68.552 68.868 -0.021 0.000 0.900 137 T HN 0.537 nan 8.240 nan 0.000 0.503 138 E N 1.190 121.390 120.200 0.000 0.000 2.494 138 E HA 0.212 4.555 4.350 -0.012 0.000 0.193 138 E C 1.582 178.193 176.600 0.018 0.000 1.074 138 E CA 0.460 56.864 56.400 0.007 0.000 0.867 138 E CB -0.172 29.532 29.700 0.005 0.000 0.924 138 E HN 0.748 nan 8.360 nan 0.000 0.502 139 G N 1.276 110.095 108.800 0.032 0.000 2.141 139 G HA2 -0.294 3.659 3.960 -0.012 0.000 0.242 139 G HA3 -0.294 3.659 3.960 -0.012 0.000 0.242 139 G C 0.452 175.440 174.900 0.146 0.000 0.982 139 G CA 0.205 45.354 45.100 0.081 0.000 0.662 139 G HN 0.509 nan 8.290 nan 0.000 0.527 140 A N -0.549 122.312 122.820 0.069 0.000 2.304 140 A HA 0.861 5.174 4.320 -0.012 0.000 0.271 140 A C 0.062 177.615 177.584 -0.051 0.000 1.091 140 A CA 0.251 52.310 52.037 0.036 0.000 0.812 140 A CB 1.009 20.006 19.000 -0.004 0.000 1.056 140 A HN 1.544 nan 8.150 nan 0.000 0.489 141 I N -0.129 120.379 120.570 -0.103 0.000 2.769 141 I HA 0.591 4.754 4.170 -0.012 0.000 0.298 141 I C -1.056 174.973 176.117 -0.146 0.000 1.128 141 I CA -0.563 60.575 61.300 -0.271 0.000 1.031 141 I CB 1.920 39.583 38.000 -0.562 0.000 1.235 141 I HN 0.690 nan 8.210 nan 0.000 0.423 142 K N 6.846 127.159 120.400 -0.145 0.000 2.498 142 K HA 0.511 4.823 4.320 -0.012 0.000 0.254 142 K C -1.605 174.959 176.600 -0.059 0.000 0.933 142 K CA -0.791 55.458 56.287 -0.063 0.000 0.806 142 K CB 2.506 34.984 32.500 -0.037 0.000 1.301 142 K HN 0.485 nan 8.250 nan 0.000 0.432 143 L N 2.390 123.622 121.223 0.014 0.000 2.360 143 L HA 0.377 4.710 4.340 -0.012 0.000 0.276 143 L C 0.097 177.060 176.870 0.155 0.000 1.121 143 L CA -0.128 54.724 54.840 0.019 0.000 0.845 143 L CB 0.904 43.006 42.059 0.072 0.000 1.143 143 L HN 0.706 nan 8.230 nan 0.000 0.452 144 A N 2.070 124.925 122.820 0.059 0.000 2.354 144 A HA 0.542 4.855 4.320 -0.012 0.000 0.321 144 A C -0.099 177.580 177.584 0.158 0.000 1.125 144 A CA -0.436 51.647 52.037 0.076 0.000 0.799 144 A CB 1.105 20.055 19.000 -0.083 0.000 1.293 144 A HN 0.751 nan 8.150 nan 0.000 0.452 145 D N -0.598 119.811 120.400 0.015 0.000 2.737 145 D HA -0.146 4.487 4.640 -0.012 0.000 0.238 145 D C -0.794 175.459 176.300 -0.079 0.000 1.157 145 D CA 0.649 54.606 54.000 -0.072 0.000 0.694 145 D CB -1.511 39.263 40.800 -0.045 0.000 1.021 145 D HN 0.344 nan 8.370 nan 0.000 0.420 146 F N 0.118 119.849 119.950 -0.364 0.000 2.607 146 F HA 0.363 4.883 4.527 -0.013 0.000 0.374 146 F C 1.970 177.571 175.800 -0.333 0.000 1.104 146 F CA 0.837 58.468 58.000 -0.615 0.000 1.296 146 F CB 0.462 39.304 39.000 -0.263 0.000 1.085 146 F HN 0.109 nan 8.300 nan 0.000 0.584 147 G N 3.510 112.246 108.800 -0.106 0.000 2.412 147 G HA2 0.552 4.505 3.960 -0.012 0.000 0.318 147 G HA3 0.552 4.505 3.960 -0.012 0.000 0.318 147 G C -0.477 174.517 174.900 0.155 0.000 1.146 147 G CA -0.806 44.397 45.100 0.173 0.000 0.882 147 G HN 0.518 nan 8.290 nan 0.000 0.501 165 T N 2.771 117.202 114.554 -0.205 0.000 2.799 165 T HA 0.345 4.688 4.350 -0.012 0.000 0.296 165 T C 0.740 175.376 174.700 -0.106 0.000 0.947 165 T CA 0.429 62.329 62.100 -0.335 0.000 1.141 165 T CB 0.818 69.392 68.868 -0.489 0.000 0.891 165 T HN 0.326 nan 8.240 nan 0.000 0.533 166 L N 2.433 123.641 121.223 -0.026 0.000 2.653 166 L HA 0.216 4.549 4.340 -0.012 0.000 0.231 166 L C 1.360 178.372 176.870 0.235 0.000 1.153 166 L CA -0.280 54.624 54.840 0.106 0.000 0.933 166 L CB -0.075 42.032 42.059 0.081 0.000 1.175 166 L HN 0.676 nan 8.230 nan 0.000 0.473 167 W N -0.514 120.746 121.300 -0.067 0.000 2.465 167 W HA -0.096 4.556 4.660 -0.013 0.000 0.268 167 W C 1.394 177.685 176.519 -0.380 0.000 1.242 167 W CA 0.439 57.597 57.345 -0.311 0.000 1.248 167 W CB -0.746 28.340 29.460 -0.624 0.000 1.118 167 W HN 0.250 nan 8.180 nan 0.000 0.587 168 Y N -0.962 119.552 120.300 0.357 0.000 2.531 168 Y HA 0.297 4.840 4.550 -0.012 0.000 0.249 168 Y C 1.040 177.146 175.900 0.344 0.000 1.168 168 Y CA -0.817 57.480 58.100 0.327 0.000 1.226 168 Y CB -0.358 38.217 38.460 0.192 0.000 1.177 168 Y HN -0.406 nan 8.280 nan 0.000 0.527 169 R N 2.170 122.865 120.500 0.326 0.000 2.370 169 R HA 0.442 4.775 4.340 -0.012 0.000 0.309 169 R C 0.238 176.520 176.300 -0.030 0.000 1.059 169 R CA 0.013 56.192 56.100 0.133 0.000 0.981 169 R CB 0.221 30.549 30.300 0.046 0.000 0.972 169 R HN 0.270 nan 8.270 nan 0.000 0.437 170 A N 6.773 129.454 122.820 -0.231 0.000 2.483 170 A HA 0.196 4.509 4.320 -0.012 0.000 0.238 170 A C -1.508 175.697 177.584 -0.631 0.000 1.070 170 A CA -1.105 50.426 52.037 -0.844 0.000 0.770 170 A CB 0.096 18.836 19.000 -0.435 0.000 1.008 170 A HN 0.756 nan 8.150 nan 0.000 0.497 171 P HA -0.171 nan 4.420 nan 0.000 0.221 171 P C 0.999 178.356 177.300 0.095 0.000 1.150 171 P CA 1.387 64.347 63.100 -0.233 0.000 0.800 171 P CB 0.067 31.734 31.700 -0.055 0.000 0.787 172 E N 0.570 120.846 120.200 0.127 0.000 2.204 172 E HA -0.130 4.213 4.350 -0.012 0.000 0.195 172 E C 2.042 178.732 176.600 0.149 0.000 0.990 172 E CA 0.906 57.498 56.400 0.320 0.000 0.821 172 E CB -1.121 28.787 29.700 0.347 0.000 0.750 172 E HN 0.314 nan 8.360 nan 0.000 0.477 173 I N 0.900 121.469 120.570 -0.000 0.000 2.333 173 I HA -0.179 3.984 4.170 -0.012 0.000 0.246 173 I C 2.514 178.632 176.117 0.000 0.000 1.106 173 I CA 0.630 61.910 61.300 -0.034 0.000 1.411 173 I CB -0.143 37.729 38.000 -0.213 0.000 1.082 173 I HN 0.005 nan 8.210 nan 0.000 0.420 174 L N 0.123 121.334 121.223 -0.022 0.000 2.275 174 L HA -0.137 4.196 4.340 -0.012 0.000 0.215 174 L C 1.978 178.874 176.870 0.044 0.000 1.119 174 L CA 0.967 55.796 54.840 -0.017 0.000 0.790 174 L CB -0.255 41.761 42.059 -0.072 0.000 0.919 174 L HN 0.283 nan 8.230 nan 0.000 0.443 175 L N -0.552 120.733 121.223 0.103 0.000 2.611 175 L HA 0.214 4.547 4.340 -0.012 0.000 0.229 175 L C 1.232 178.161 176.870 0.098 0.000 1.137 175 L CA 0.403 55.331 54.840 0.146 0.000 0.901 175 L CB 0.020 42.188 42.059 0.181 0.000 1.098 175 L HN 0.429 nan 8.230 nan 0.000 0.456 176 G N -0.549 108.296 108.800 0.075 0.000 2.141 176 G HA2 -0.286 3.667 3.960 -0.012 0.000 0.231 176 G HA3 -0.286 3.667 3.960 -0.012 0.000 0.231 176 G C 0.265 175.188 174.900 0.039 0.000 0.984 176 G CA -0.054 45.074 45.100 0.047 0.000 0.660 176 G HN 0.320 nan 8.290 nan 0.000 0.525 177 C N 1.315 120.668 119.300 0.088 0.000 2.657 177 C HA 0.534 4.987 4.460 -0.012 0.000 0.404 177 C C 1.920 176.947 174.990 0.061 0.000 1.369 177 C CA 0.647 59.721 59.018 0.093 0.000 1.665 177 C CB -0.380 27.480 27.740 0.200 0.000 2.453 177 C HN 0.553 nan 8.230 nan 0.000 0.599 178 K N 3.633 123.912 120.400 -0.201 0.000 2.314 178 K HA 0.046 4.359 4.320 -0.012 0.000 0.198 178 K C -0.156 176.141 176.600 -0.505 0.000 1.045 178 K CA 1.141 57.196 56.287 -0.385 0.000 0.988 178 K CB 0.141 32.240 32.500 -0.668 0.000 0.783 178 K HN 0.744 nan 8.250 nan 0.000 0.484 179 Y N 1.466 121.725 120.300 -0.068 0.000 2.897 179 Y HA 0.160 4.703 4.550 -0.012 0.000 0.372 179 Y C -0.206 175.635 175.900 -0.098 0.000 1.034 179 Y CA -2.196 55.819 58.100 -0.143 0.000 1.627 179 Y CB -1.364 37.064 38.460 -0.054 0.000 1.474 179 Y HN 0.011 nan 8.280 nan 0.000 0.517 180 Y N -1.064 119.322 120.300 0.143 0.000 2.335 180 Y HA 0.486 5.029 4.550 -0.012 0.000 0.348 180 Y C 0.782 176.741 175.900 0.099 0.000 1.280 180 Y CA -1.266 56.902 58.100 0.114 0.000 1.504 180 Y CB 0.138 38.648 38.460 0.084 0.000 1.366 180 Y HN 0.134 nan 8.280 nan 0.000 0.621 181 S N -1.402 114.489 115.700 0.318 0.000 2.801 181 S HA 0.300 4.763 4.470 -0.012 0.000 0.312 181 S C 1.012 175.686 174.600 0.123 0.000 1.112 181 S CA -0.254 58.043 58.200 0.162 0.000 0.943 181 S CB 0.697 63.952 63.200 0.092 0.000 1.269 181 S HN 0.935 nan 8.310 nan 0.000 0.558 182 T N -1.579 112.938 114.554 -0.061 0.000 2.869 182 T HA -0.096 4.247 4.350 -0.012 0.000 0.270 182 T C 1.904 176.520 174.700 -0.140 0.000 1.082 182 T CA 1.297 63.183 62.100 -0.357 0.000 1.123 182 T CB -1.119 67.245 68.868 -0.840 0.000 0.856 182 T HN 0.938 nan 8.240 nan 0.000 0.499 183 A N 1.873 124.698 122.820 0.007 0.000 2.019 183 A HA 0.055 4.368 4.320 -0.012 0.000 0.219 183 A C 2.701 180.375 177.584 0.151 0.000 1.164 183 A CA 1.641 53.735 52.037 0.095 0.000 0.644 183 A CB -1.105 17.951 19.000 0.094 0.000 0.805 183 A HN 0.856 nan 8.150 nan 0.000 0.449 184 V N -2.142 117.850 119.914 0.129 0.000 2.594 184 V HA -0.205 3.908 4.120 -0.012 0.000 0.253 184 V C 1.592 177.803 176.094 0.195 0.000 1.069 184 V CA 2.399 64.768 62.300 0.115 0.000 1.082 184 V CB -0.752 31.050 31.823 -0.036 0.000 0.680 184 V HN 0.392 nan 8.190 nan 0.000 0.469 185 D N 0.471 120.999 120.400 0.212 0.000 2.194 185 D HA 0.007 4.640 4.640 -0.012 0.000 0.204 185 D C 2.171 178.599 176.300 0.214 0.000 0.964 185 D CA 1.132 55.268 54.000 0.227 0.000 0.846 185 D CB -0.019 40.985 40.800 0.339 0.000 0.962 185 D HN 0.416 nan 8.370 nan 0.000 0.490 186 I N 0.447 121.163 120.570 0.244 0.000 2.315 186 I HA -0.203 3.960 4.170 -0.012 0.000 0.248 186 I C 2.354 178.590 176.117 0.199 0.000 1.117 186 I CA 0.652 62.068 61.300 0.193 0.000 1.404 186 I CB -1.025 37.084 38.000 0.182 0.000 1.071 186 I HN 0.268 nan 8.210 nan 0.000 0.419 187 W N 2.250 123.596 121.300 0.078 0.000 2.315 187 W HA -0.272 4.381 4.660 -0.011 0.000 0.323 187 W C 2.586 179.180 176.519 0.125 0.000 1.233 187 W CA 2.185 59.580 57.345 0.084 0.000 1.267 187 W CB -0.360 29.140 29.460 0.066 0.000 1.160 187 W HN 0.114 nan 8.180 nan 0.000 0.474 188 S N 1.238 117.159 115.700 0.369 0.000 2.359 188 S HA -0.252 4.211 4.470 -0.012 0.000 0.224 188 S C 1.694 176.383 174.600 0.148 0.000 1.035 188 S CA 1.619 59.998 58.200 0.298 0.000 1.018 188 S CB -1.021 62.313 63.200 0.224 0.000 0.876 188 S HN 0.251 nan 8.310 nan 0.000 0.448 189 L N 2.161 123.435 121.223 0.086 0.000 2.131 189 L HA 0.055 4.388 4.340 -0.012 0.000 0.210 189 L C 2.200 179.122 176.870 0.086 0.000 1.092 189 L CA 1.711 56.582 54.840 0.052 0.000 0.759 189 L CB -1.274 40.801 42.059 0.027 0.000 0.903 189 L HN 0.320 nan 8.230 nan 0.000 0.435 190 G N -1.751 107.069 108.800 0.032 0.000 2.422 190 G HA2 -0.225 3.728 3.960 -0.012 0.000 0.218 190 G HA3 -0.225 3.728 3.960 -0.012 0.000 0.218 190 G C 1.576 176.443 174.900 -0.055 0.000 1.140 190 G CA 0.838 45.946 45.100 0.013 0.000 0.775 190 G HN 0.507 nan 8.290 nan 0.000 0.545 191 C N 0.265 119.507 119.300 -0.097 0.000 2.440 191 C HA 0.100 4.553 4.460 -0.012 0.000 0.278 191 C C 2.783 177.829 174.990 0.095 0.000 1.295 191 C CA 0.294 59.272 59.018 -0.067 0.000 1.738 191 C CB -0.837 26.950 27.740 0.078 0.000 1.987 191 C HN 0.469 nan 8.230 nan 0.000 0.492 192 I N -0.145 120.544 120.570 0.200 0.000 2.286 192 I HA -0.133 4.030 4.170 -0.012 0.000 0.245 192 I C 2.408 178.640 176.117 0.192 0.000 1.104 192 I CA 1.141 62.560 61.300 0.199 0.000 1.397 192 I CB -0.530 37.522 38.000 0.086 0.000 1.072 192 I HN 0.230 nan 8.210 nan 0.000 0.417 193 F N 2.481 122.437 119.950 0.010 0.000 2.065 193 F HA -0.310 4.209 4.527 -0.013 0.000 0.298 193 F C 2.474 178.250 175.800 -0.040 0.000 1.112 193 F CA 1.489 59.491 58.000 0.002 0.000 1.212 193 F CB -0.962 38.021 39.000 -0.028 0.000 0.975 193 F HN 0.047 nan 8.300 nan 0.000 0.476 194 A N -0.130 122.555 122.820 -0.224 0.000 1.908 194 A HA -0.286 4.027 4.320 -0.012 0.000 0.218 194 A C 2.297 179.743 177.584 -0.229 0.000 1.181 194 A CA 1.969 53.772 52.037 -0.389 0.000 0.627 194 A CB -1.124 17.627 19.000 -0.415 0.000 0.818 194 A HN 0.629 nan 8.150 nan 0.000 0.445 195 E N -0.871 119.270 120.200 -0.098 0.000 2.152 195 E HA -0.136 4.207 4.350 -0.012 0.000 0.192 195 E C 2.041 178.643 176.600 0.003 0.000 0.983 195 E CA 0.951 57.325 56.400 -0.043 0.000 0.818 195 E CB -0.194 29.546 29.700 0.065 0.000 0.758 195 E HN 0.647 nan 8.360 nan 0.000 0.467 196 M N 0.113 119.752 119.600 0.065 0.000 2.080 196 M HA -0.179 4.294 4.480 -0.012 0.000 0.260 196 M C 2.306 178.636 176.300 0.051 0.000 1.068 196 M CA 1.265 56.631 55.300 0.110 0.000 1.109 196 M CB -0.102 32.633 32.600 0.225 0.000 1.342 196 M HN 0.118 nan 8.290 nan 0.000 0.405 197 V N -0.022 119.890 119.914 -0.003 0.000 2.307 197 V HA -0.225 3.888 4.120 -0.012 0.000 0.245 197 V C 2.492 178.534 176.094 -0.086 0.000 1.045 197 V CA 2.322 64.588 62.300 -0.057 0.000 1.024 197 V CB -1.088 30.620 31.823 -0.191 0.000 0.651 197 V HN 0.654 nan 8.190 nan 0.000 0.449 198 T N -3.134 111.345 114.554 -0.124 0.000 3.044 198 T HA 0.064 4.407 4.350 -0.012 0.000 0.250 198 T C 1.035 175.677 174.700 -0.097 0.000 1.081 198 T CA 0.168 62.191 62.100 -0.127 0.000 1.040 198 T CB -0.089 68.671 68.868 -0.180 0.000 0.962 198 T HN 0.502 nan 8.240 nan 0.000 0.506 199 R N -0.055 120.403 120.500 -0.071 0.000 3.770 199 R HA -0.117 4.216 4.340 -0.012 0.000 0.305 199 R C -0.293 175.971 176.300 -0.060 0.000 1.184 199 R CA 0.535 56.605 56.100 -0.051 0.000 0.823 199 R CB -2.038 28.231 30.300 -0.051 0.000 1.285 199 R HN 0.482 nan 8.270 nan 0.000 0.499 200 R N -0.458 119.988 120.500 -0.090 0.000 2.626 200 R HA 0.567 4.900 4.340 -0.012 0.000 0.274 200 R C -0.765 175.437 176.300 -0.162 0.000 1.031 200 R CA -0.137 55.894 56.100 -0.116 0.000 0.898 200 R CB 1.738 31.948 30.300 -0.151 0.000 1.222 200 R HN 0.203 nan 8.270 nan 0.000 0.455 201 A N 2.622 125.329 122.820 -0.188 0.000 2.540 201 A HA 0.001 4.314 4.320 -0.012 0.000 0.239 201 A C 0.958 178.284 177.584 -0.430 0.000 1.061 201 A CA -0.075 51.795 52.037 -0.279 0.000 0.758 201 A CB 0.208 18.895 19.000 -0.522 0.000 0.991 201 A HN 0.729 nan 8.150 nan 0.000 0.502 202 L N 2.122 123.050 121.223 -0.491 0.000 2.027 202 L HA 0.134 4.467 4.340 -0.012 0.000 0.206 202 L C 0.147 176.487 176.870 -0.884 0.000 1.074 202 L CA 1.915 56.288 54.840 -0.779 0.000 0.745 202 L CB -0.331 41.140 42.059 -0.980 0.000 0.898 202 L HN 0.603 nan 8.230 nan 0.000 0.433 203 F N 0.926 120.650 119.950 -0.377 0.000 2.660 203 F HA 0.397 4.918 4.527 -0.011 0.000 0.352 203 F C -2.176 173.253 175.800 -0.618 0.000 1.257 203 F CA -2.686 55.094 58.000 -0.367 0.000 1.200 203 F CB 0.322 39.218 39.000 -0.172 0.000 1.473 203 F HN 0.009 nan 8.300 nan 0.000 0.561 204 P HA 0.175 nan 4.420 nan 0.000 0.225 204 P C 0.583 177.472 177.300 -0.684 0.000 1.813 204 P CA 0.252 62.330 63.100 -1.702 0.000 1.013 204 P CB 0.462 31.204 31.700 -1.596 0.000 1.961 205 G N 2.067 110.722 108.800 -0.242 0.000 2.539 205 G HA2 0.223 4.176 3.960 -0.012 0.000 0.258 205 G HA3 0.223 4.176 3.960 -0.012 0.000 0.258 205 G C 0.342 175.356 174.900 0.191 0.000 1.202 205 G CA -0.421 44.675 45.100 -0.007 0.000 0.851 205 G HN 0.337 nan 8.290 nan 0.000 0.556 206 D N -1.930 118.533 120.400 0.104 0.000 2.501 206 D HA 0.185 4.818 4.640 -0.012 0.000 0.224 206 D C 0.526 176.857 176.300 0.051 0.000 1.202 206 D CA 0.083 54.160 54.000 0.128 0.000 0.829 206 D CB 0.144 41.006 40.800 0.104 0.000 1.023 206 D HN 0.484 nan 8.370 nan 0.000 0.499 207 S N -1.771 113.939 115.700 0.015 0.000 2.587 207 S HA 0.282 4.745 4.470 -0.012 0.000 0.269 207 S C 0.432 174.991 174.600 -0.068 0.000 1.154 207 S CA -0.751 57.431 58.200 -0.030 0.000 0.824 207 S CB 1.593 64.762 63.200 -0.053 0.000 1.118 207 S HN -0.141 nan 8.310 nan 0.000 0.462 208 E N -0.224 119.924 120.200 -0.087 0.000 2.077 208 E HA -0.095 4.248 4.350 -0.012 0.000 0.193 208 E C 1.497 177.962 176.600 -0.225 0.000 0.989 208 E CA 1.251 57.581 56.400 -0.117 0.000 0.800 208 E CB -0.177 29.468 29.700 -0.093 0.000 0.746 208 E HN 0.561 nan 8.360 nan 0.000 0.452 209 I N 1.567 121.965 120.570 -0.286 0.000 2.286 209 I HA -0.198 3.965 4.170 -0.012 0.000 0.245 209 I C 1.883 177.621 176.117 -0.632 0.000 1.104 209 I CA 1.387 62.351 61.300 -0.559 0.000 1.397 209 I CB -0.244 37.436 38.000 -0.533 0.000 1.072 209 I HN -0.019 nan 8.210 nan 0.000 0.417 210 D N -0.615 119.588 120.400 -0.329 0.000 2.149 210 D HA -0.289 4.344 4.640 -0.012 0.000 0.198 210 D C 2.145 178.338 176.300 -0.178 0.000 0.990 210 D CA 1.339 55.226 54.000 -0.189 0.000 0.839 210 D CB -0.019 40.729 40.800 -0.087 0.000 0.948 210 D HN 0.333 nan 8.370 nan 0.000 0.460 211 Q N -0.253 119.442 119.800 -0.176 0.000 2.020 211 Q HA -0.091 4.242 4.340 -0.012 0.000 0.202 211 Q C 2.050 177.892 176.000 -0.264 0.000 0.982 211 Q CA 1.201 56.916 55.803 -0.146 0.000 0.838 211 Q CB -0.663 28.034 28.738 -0.069 0.000 0.899 211 Q HN 0.408 nan 8.270 nan 0.000 0.423 212 L N -0.504 120.492 121.223 -0.378 0.000 2.046 212 L HA -0.106 4.227 4.340 -0.012 0.000 0.208 212 L C 1.881 178.355 176.870 -0.660 0.000 1.077 212 L CA 1.673 56.157 54.840 -0.592 0.000 0.747 212 L CB -0.579 41.057 42.059 -0.706 0.000 0.896 212 L HN 0.257 nan 8.230 nan 0.000 0.432 213 F N -0.033 119.551 119.950 -0.610 0.000 2.259 213 F HA -0.038 4.481 4.527 -0.012 0.000 0.298 213 F C 2.607 178.115 175.800 -0.487 0.000 1.088 213 F CA 0.854 58.578 58.000 -0.461 0.000 1.358 213 F CB -0.936 37.950 39.000 -0.191 0.000 1.040 213 F HN 0.110 nan 8.300 nan 0.000 0.505 214 R N 0.112 120.497 120.500 -0.191 0.000 2.096 214 R HA -0.133 4.200 4.340 -0.012 0.000 0.235 214 R C 2.228 178.395 176.300 -0.221 0.000 1.127 214 R CA 1.369 57.358 56.100 -0.185 0.000 0.968 214 R CB -0.459 29.790 30.300 -0.084 0.000 0.861 214 R HN 0.258 nan 8.270 nan 0.000 0.440 215 I N -0.168 120.146 120.570 -0.428 0.000 2.252 215 I HA -0.247 3.916 4.170 -0.012 0.000 0.245 215 I C 1.676 177.849 176.117 0.094 0.000 1.102 215 I CA 0.991 61.939 61.300 -0.587 0.000 1.385 215 I CB -0.184 37.545 38.000 -0.452 0.000 1.064 215 I HN 0.048 nan 8.210 nan 0.000 0.414 216 F N 1.326 121.290 119.950 0.025 0.000 2.146 216 F HA -0.087 4.433 4.527 -0.012 0.000 0.298 216 F C 2.639 178.483 175.800 0.073 0.000 1.096 216 F CA 1.109 59.233 58.000 0.206 0.000 1.275 216 F CB -1.164 38.053 39.000 0.362 0.000 1.008 216 F HN -0.003 nan 8.300 nan 0.000 0.480 217 R N -0.751 119.646 120.500 -0.172 0.000 2.159 217 R HA -0.114 4.219 4.340 -0.012 0.000 0.237 217 R C 1.968 178.217 176.300 -0.085 0.000 1.131 217 R CA 1.798 57.614 56.100 -0.474 0.000 0.982 217 R CB -0.638 29.184 30.300 -0.797 0.000 0.868 217 R HN 0.226 nan 8.270 nan 0.000 0.453 218 T N 0.513 115.100 114.554 0.054 0.000 2.925 218 T HA 0.128 4.471 4.350 -0.012 0.000 0.245 218 T C 1.582 176.395 174.700 0.188 0.000 1.025 218 T CA 0.562 62.737 62.100 0.125 0.000 1.149 218 T CB 0.199 69.237 68.868 0.283 0.000 0.866 218 T HN 0.079 nan 8.240 nan 0.000 0.437 219 L N 0.725 122.117 121.223 0.282 0.000 2.592 219 L HA 0.373 4.706 4.340 -0.012 0.000 0.227 219 L C 1.100 178.230 176.870 0.433 0.000 1.127 219 L CA -0.282 54.760 54.840 0.335 0.000 0.884 219 L CB -0.473 41.734 42.059 0.247 0.000 1.065 219 L HN 0.424 nan 8.230 nan 0.000 0.457 220 G N 0.307 109.339 108.800 0.387 0.000 2.722 220 G HA2 -0.204 3.749 3.960 -0.012 0.000 0.686 220 G HA3 -0.204 3.749 3.960 -0.012 0.000 0.686 220 G C -0.181 174.864 174.900 0.242 0.000 1.282 220 G CA -0.770 44.527 45.100 0.328 0.000 0.817 220 G HN -0.017 nan 8.290 nan 0.000 0.605 221 T N 4.880 119.472 114.554 0.063 0.000 2.829 221 T HA 0.417 4.760 4.350 -0.012 0.000 0.293 221 T C -1.195 173.255 174.700 -0.417 0.000 0.970 221 T CA 0.435 62.274 62.100 -0.435 0.000 1.168 221 T CB 0.886 69.556 68.868 -0.330 0.000 0.911 221 T HN 0.653 nan 8.240 nan 0.000 0.535 222 P HA 0.342 nan 4.420 nan 0.000 0.274 222 P C -0.881 176.269 177.300 -0.250 0.000 1.231 222 P CA -0.432 62.370 63.100 -0.496 0.000 0.790 222 P CB 0.830 32.127 31.700 -0.672 0.000 0.951 223 D N -0.908 119.410 120.400 -0.136 0.000 2.732 223 D HA 0.165 4.798 4.640 -0.012 0.000 0.292 223 D C 0.718 176.961 176.300 -0.096 0.000 1.135 223 D CA -0.606 53.319 54.000 -0.126 0.000 1.071 223 D CB 0.145 40.900 40.800 -0.075 0.000 1.457 223 D HN 0.118 nan 8.370 nan 0.000 0.547 224 E N -0.449 119.684 120.200 -0.112 0.000 2.338 224 E HA -0.038 4.305 4.350 -0.012 0.000 0.197 224 E C 1.937 178.531 176.600 -0.011 0.000 1.007 224 E CA 0.501 56.854 56.400 -0.079 0.000 0.849 224 E CB -0.060 29.584 29.700 -0.094 0.000 0.774 224 E HN 0.352 nan 8.360 nan 0.000 0.506 225 V N 1.147 121.060 119.914 -0.003 0.000 2.270 225 V HA -0.188 3.925 4.120 -0.012 0.000 0.245 225 V C 2.558 178.682 176.094 0.050 0.000 1.043 225 V CA 1.811 64.123 62.300 0.019 0.000 1.014 225 V CB -0.626 31.206 31.823 0.015 0.000 0.645 225 V HN 0.238 nan 8.190 nan 0.000 0.447 226 V N -5.008 114.952 119.914 0.077 0.000 3.235 226 V HA 0.116 4.229 4.120 -0.012 0.000 0.259 226 V C 0.659 176.878 176.094 0.208 0.000 1.133 226 V CA 0.243 62.611 62.300 0.114 0.000 1.128 226 V CB 0.052 31.963 31.823 0.147 0.000 0.757 226 V HN 0.589 nan 8.190 nan 0.000 0.469 227 W N 2.517 123.798 121.300 -0.031 0.000 2.330 227 W HA 0.590 5.244 4.660 -0.011 0.000 0.286 227 W C -3.335 173.150 176.519 -0.056 0.000 1.019 227 W CA -3.313 54.018 57.345 -0.023 0.000 1.485 227 W CB 0.951 30.394 29.460 -0.028 0.000 1.457 227 W HN 0.078 nan 8.180 nan 0.000 0.359 228 P HA 0.208 nan 4.420 nan 0.000 0.258 228 P C 0.912 178.219 177.300 0.011 0.000 1.187 228 P CA 2.332 65.478 63.100 0.076 0.000 0.767 228 P CB 0.556 32.310 31.700 0.091 0.000 0.770 229 G N 2.121 110.833 108.800 -0.145 0.000 2.213 229 G HA2 -0.302 3.651 3.960 -0.012 0.000 0.226 229 G HA3 -0.302 3.651 3.960 -0.012 0.000 0.226 229 G C 0.990 175.624 174.900 -0.443 0.000 0.992 229 G CA 0.090 45.065 45.100 -0.209 0.000 0.632 229 G HN 0.485 nan 8.290 nan 0.000 0.511 230 V N 2.014 121.493 119.914 -0.725 0.000 2.332 230 V HA -0.130 3.983 4.120 -0.012 0.000 0.248 230 V C 2.987 178.529 176.094 -0.920 0.000 1.055 230 V CA 4.013 65.673 62.300 -1.068 0.000 1.038 230 V CB -0.510 30.628 31.823 -1.142 0.000 0.651 230 V HN 1.131 nan 8.190 nan 0.000 0.450 231 T N -3.613 110.401 114.554 -0.900 0.000 3.160 231 T HA 0.006 4.349 4.350 -0.012 0.000 0.257 231 T C 1.516 175.920 174.700 -0.493 0.000 1.147 231 T CA 1.166 62.563 62.100 -1.171 0.000 1.064 231 T CB -0.060 68.353 68.868 -0.759 0.000 0.949 231 T HN 0.433 nan 8.240 nan 0.000 0.526 232 S N 0.939 116.428 115.700 -0.352 0.000 2.540 232 S HA 0.391 4.854 4.470 -0.012 0.000 0.218 232 S C 0.755 175.278 174.600 -0.127 0.000 0.977 232 S CA -0.409 57.685 58.200 -0.177 0.000 0.918 232 S CB -0.213 62.903 63.200 -0.140 0.000 0.806 232 S HN 0.533 nan 8.310 nan 0.000 0.496 233 M N 1.823 121.326 119.600 -0.163 0.000 2.245 233 M HA 0.159 4.632 4.480 -0.012 0.000 0.330 233 M C -1.748 174.553 176.300 0.002 0.000 1.098 233 M CA -1.504 53.748 55.300 -0.078 0.000 1.172 233 M CB -0.582 31.951 32.600 -0.111 0.000 1.467 233 M HN -0.184 nan 8.290 nan 0.000 0.454 234 P HA -0.134 nan 4.420 nan 0.000 0.219 234 P C 0.246 177.561 177.300 0.025 0.000 1.146 234 P CA 1.385 64.491 63.100 0.010 0.000 0.808 234 P CB 0.165 31.866 31.700 0.001 0.000 0.779 235 D N -3.607 116.830 120.400 0.062 0.000 2.433 235 D HA 0.029 4.662 4.640 -0.012 0.000 0.211 235 D C 0.260 176.609 176.300 0.082 0.000 1.114 235 D CA -0.333 53.709 54.000 0.070 0.000 0.837 235 D CB -0.209 40.650 40.800 0.100 0.000 0.984 235 D HN 0.186 nan 8.370 nan 0.000 0.505 236 Y N 2.472 122.743 120.300 -0.048 0.000 2.597 236 Y HA 0.054 4.597 4.550 -0.012 0.000 0.336 236 Y C 0.028 175.644 175.900 -0.474 0.000 1.216 236 Y CA 0.337 58.323 58.100 -0.190 0.000 1.463 236 Y CB 0.450 38.814 38.460 -0.160 0.000 1.303 236 Y HN -0.363 nan 8.280 nan 0.000 0.576 237 K N 7.532 126.798 120.400 -1.890 0.000 2.471 237 K HA 0.255 4.568 4.320 -0.012 0.000 0.252 237 K C -2.243 173.558 176.600 -1.332 0.000 0.938 237 K CA -1.838 53.678 56.287 -1.286 0.000 0.796 237 K CB 2.087 34.018 32.500 -0.949 0.000 1.161 237 K HN 0.335 nan 8.250 nan 0.000 0.425 238 P HA -0.232 nan 4.420 nan 0.000 0.218 238 P C 0.705 177.843 177.300 -0.269 0.000 1.146 238 P CA 1.312 64.236 63.100 -0.293 0.000 0.820 238 P CB 0.224 31.854 31.700 -0.116 0.000 0.778 239 S N -2.708 112.825 115.700 -0.278 0.000 2.607 239 S HA -0.016 4.447 4.470 -0.012 0.000 0.224 239 S C 0.570 175.157 174.600 -0.023 0.000 0.969 239 S CA -0.126 57.996 58.200 -0.129 0.000 0.927 239 S CB -1.065 62.086 63.200 -0.081 0.000 0.772 239 S HN -0.108 nan 8.310 nan 0.000 0.533 240 F N 3.903 123.747 119.950 -0.176 0.000 2.612 240 F HA 0.281 4.801 4.527 -0.011 0.000 0.389 240 F C -1.934 173.662 175.800 -0.340 0.000 1.055 240 F CA -2.661 55.253 58.000 -0.143 0.000 1.232 240 F CB -0.820 38.147 39.000 -0.054 0.000 1.044 240 F HN 0.085 nan 8.300 nan 0.000 0.560 241 P HA 0.089 nan 4.420 nan 0.000 0.270 241 P C -0.852 175.942 177.300 -0.844 0.000 1.223 241 P CA -0.262 62.377 63.100 -0.768 0.000 0.785 241 P CB 0.531 31.503 31.700 -1.213 0.000 0.923 242 K N 1.712 121.705 120.400 -0.679 0.000 2.347 242 K HA 0.244 4.557 4.320 -0.012 0.000 0.262 242 K C -0.669 175.697 176.600 -0.389 0.000 1.052 242 K CA -0.285 55.755 56.287 -0.410 0.000 0.946 242 K CB 0.754 33.124 32.500 -0.216 0.000 1.220 242 K HN 0.486 nan 8.250 nan 0.000 0.450 243 W N 1.280 122.554 121.300 -0.043 0.000 2.449 243 W HA 0.400 5.053 4.660 -0.011 0.000 0.331 243 W C 0.461 176.989 176.519 0.014 0.000 1.119 243 W CA -1.028 56.314 57.345 -0.006 0.000 1.240 243 W CB 1.180 30.654 29.460 0.023 0.000 1.251 243 W HN 0.481 nan 8.180 nan 0.000 0.576 244 A N 2.895 125.865 122.820 0.250 0.000 2.351 244 A HA 0.375 4.688 4.320 -0.012 0.000 0.257 244 A C 0.297 177.998 177.584 0.194 0.000 1.087 244 A CA -0.535 51.604 52.037 0.171 0.000 0.798 244 A CB 0.298 19.371 19.000 0.122 0.000 1.033 244 A HN 0.684 nan 8.150 nan 0.000 0.488 245 R N 0.981 121.585 120.500 0.175 0.000 2.442 245 R HA 0.175 4.508 4.340 -0.012 0.000 0.291 245 R C -0.160 176.228 176.300 0.148 0.000 1.069 245 R CA -0.186 56.029 56.100 0.191 0.000 1.022 245 R CB 0.327 30.753 30.300 0.210 0.000 0.976 245 R HN 0.754 nan 8.270 nan 0.000 0.443 246 Q N 1.841 121.718 119.800 0.129 0.000 2.417 246 Q HA 0.034 4.367 4.340 -0.012 0.000 0.241 246 Q C -0.879 175.171 176.000 0.083 0.000 1.008 246 Q CA 0.246 56.093 55.803 0.074 0.000 0.901 246 Q CB 0.819 29.568 28.738 0.018 0.000 1.259 246 Q HN 0.539 nan 8.270 nan 0.000 0.489 247 D N 1.660 122.090 120.400 0.050 0.000 2.472 247 D HA -0.099 4.534 4.640 -0.012 0.000 0.248 247 D C 0.262 176.594 176.300 0.053 0.000 1.174 247 D CA 0.336 54.374 54.000 0.063 0.000 0.883 247 D CB 0.283 41.101 40.800 0.030 0.000 1.149 247 D HN 0.571 nan 8.370 nan 0.000 0.488 248 F N 2.260 122.202 119.950 -0.013 0.000 2.365 248 F HA -0.208 4.312 4.527 -0.012 0.000 0.300 248 F C 2.566 178.327 175.800 -0.065 0.000 1.090 248 F CA 1.218 59.194 58.000 -0.040 0.000 1.408 248 F CB 0.208 39.187 39.000 -0.035 0.000 1.060 248 F HN 0.401 nan 8.300 nan 0.000 0.534 249 S N -0.794 114.953 115.700 0.078 0.000 2.447 249 S HA -0.197 4.266 4.470 -0.012 0.000 0.233 249 S C 1.999 176.555 174.600 -0.074 0.000 1.006 249 S CA 0.858 59.063 58.200 0.009 0.000 0.957 249 S CB -0.489 62.725 63.200 0.023 0.000 0.773 249 S HN 0.451 nan 8.310 nan 0.000 0.507 250 K N 0.534 120.875 120.400 -0.098 0.000 2.366 250 K HA 0.125 4.438 4.320 -0.012 0.000 0.198 250 K C 1.499 177.974 176.600 -0.208 0.000 1.044 250 K CA 0.686 56.897 56.287 -0.126 0.000 0.973 250 K CB 0.001 32.444 32.500 -0.094 0.000 0.767 250 K HN 0.350 nan 8.250 nan 0.000 0.475 251 V N 0.307 120.024 119.914 -0.328 0.000 2.426 251 V HA -0.091 4.022 4.120 -0.012 0.000 0.242 251 V C 1.337 177.188 176.094 -0.405 0.000 1.036 251 V CA 1.153 63.188 62.300 -0.441 0.000 1.044 251 V CB 0.904 32.276 31.823 -0.753 0.000 0.688 251 V HN 0.240 nan 8.190 nan 0.000 0.462 252 V N -1.647 118.040 119.914 -0.378 0.000 2.804 252 V HA 0.440 4.553 4.120 -0.012 0.000 0.360 252 V C -2.363 173.600 176.094 -0.219 0.000 1.282 252 V CA -1.739 60.370 62.300 -0.320 0.000 1.274 252 V CB -0.144 31.444 31.823 -0.393 0.000 1.415 252 V HN 0.319 nan 8.190 nan 0.000 0.610 253 P HA 0.312 nan 4.420 nan 0.000 0.269 253 P C -2.390 174.847 177.300 -0.104 0.000 1.215 253 P CA -0.765 62.267 63.100 -0.113 0.000 0.780 253 P CB 0.724 32.368 31.700 -0.093 0.000 0.898 254 P HA 0.239 nan 4.420 nan 0.000 0.240 254 P C -0.095 177.182 177.300 -0.038 0.000 1.854 254 P CA -0.685 62.385 63.100 -0.051 0.000 1.081 254 P CB -0.049 31.631 31.700 -0.033 0.000 1.646 255 L N 2.193 123.376 121.223 -0.066 0.000 2.514 255 L HA 0.060 4.393 4.340 -0.012 0.000 0.280 255 L C 0.528 177.388 176.870 -0.017 0.000 1.223 255 L CA 0.346 55.155 54.840 -0.051 0.000 0.864 255 L CB -0.144 41.824 42.059 -0.152 0.000 1.118 255 L HN 0.129 nan 8.230 nan 0.000 0.494 256 D N 1.744 122.165 120.400 0.035 0.000 2.384 256 D HA 0.041 4.674 4.640 -0.012 0.000 0.244 256 D C 0.708 177.032 176.300 0.041 0.000 1.251 256 D CA -0.110 53.922 54.000 0.054 0.000 0.961 256 D CB 0.424 41.285 40.800 0.102 0.000 1.116 256 D HN 0.621 nan 8.370 nan 0.000 0.484 257 E N -0.540 119.691 120.200 0.052 0.000 2.152 257 E HA -0.155 4.188 4.350 -0.012 0.000 0.192 257 E C 1.048 177.686 176.600 0.063 0.000 0.983 257 E CA 1.134 57.559 56.400 0.042 0.000 0.818 257 E CB -0.269 29.456 29.700 0.041 0.000 0.758 257 E HN 0.457 nan 8.360 nan 0.000 0.467 258 D N -0.216 120.261 120.400 0.129 0.000 2.087 258 D HA -0.155 4.478 4.640 -0.012 0.000 0.192 258 D C 1.841 178.150 176.300 0.015 0.000 0.993 258 D CA 1.715 55.863 54.000 0.246 0.000 0.828 258 D CB -0.785 40.243 40.800 0.379 0.000 0.968 258 D HN 0.384 nan 8.370 nan 0.000 0.448 259 G N 0.956 109.635 108.800 -0.201 0.000 2.491 259 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.218 259 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.218 259 G C 1.703 176.398 174.900 -0.342 0.000 1.180 259 G CA 0.777 45.475 45.100 -0.669 0.000 0.774 259 G HN 0.245 nan 8.290 nan 0.000 0.562 260 R N 0.183 120.586 120.500 -0.161 0.000 2.105 260 R HA -0.059 4.274 4.340 -0.012 0.000 0.239 260 R C 2.932 179.149 176.300 -0.139 0.000 1.135 260 R CA 1.388 57.457 56.100 -0.051 0.000 0.967 260 R CB -0.458 29.879 30.300 0.062 0.000 0.861 260 R HN 0.454 nan 8.270 nan 0.000 0.442 261 S N 1.106 116.730 115.700 -0.125 0.000 2.355 261 S HA -0.122 4.341 4.470 -0.012 0.000 0.222 261 S C 1.962 176.454 174.600 -0.180 0.000 1.031 261 S CA 0.963 59.108 58.200 -0.093 0.000 0.993 261 S CB -0.160 63.108 63.200 0.114 0.000 0.859 261 S HN 0.248 nan 8.310 nan 0.000 0.453 262 L N 1.385 122.347 121.223 -0.435 0.000 2.042 262 L HA 0.055 4.388 4.340 -0.012 0.000 0.210 262 L C 2.236 178.953 176.870 -0.255 0.000 1.076 262 L CA 1.878 56.347 54.840 -0.618 0.000 0.749 262 L CB -0.941 40.550 42.059 -0.947 0.000 0.893 262 L HN 0.480 nan 8.230 nan 0.000 0.432 263 L N -0.565 120.577 121.223 -0.135 0.000 2.083 263 L HA -0.175 4.158 4.340 -0.012 0.000 0.209 263 L C 2.740 179.541 176.870 -0.115 0.000 1.083 263 L CA 2.080 56.899 54.840 -0.035 0.000 0.752 263 L CB -0.795 41.216 42.059 -0.079 0.000 0.899 263 L HN 0.612 nan 8.230 nan 0.000 0.433 264 S N -1.401 114.122 115.700 -0.295 0.000 2.382 264 S HA -0.256 4.207 4.470 -0.012 0.000 0.228 264 S C 1.848 176.157 174.600 -0.485 0.000 1.027 264 S CA 1.246 59.137 58.200 -0.514 0.000 0.991 264 S CB -0.738 61.918 63.200 -0.906 0.000 0.823 264 S HN 0.683 nan 8.310 nan 0.000 0.469 265 Q N 0.230 119.740 119.800 -0.483 0.000 2.291 265 Q HA 0.151 4.484 4.340 -0.012 0.000 0.205 265 Q C 2.075 177.834 176.000 -0.402 0.000 0.970 265 Q CA 1.061 56.465 55.803 -0.665 0.000 0.876 265 Q CB -0.347 28.219 28.738 -0.286 0.000 0.935 265 Q HN 0.649 nan 8.270 nan 0.000 0.455 266 M N -0.224 119.242 119.600 -0.224 0.000 2.447 266 M HA -0.009 4.464 4.480 -0.012 0.000 0.264 266 M C 1.131 177.369 176.300 -0.103 0.000 1.095 266 M CA 0.917 56.158 55.300 -0.099 0.000 1.125 266 M CB 0.412 32.981 32.600 -0.051 0.000 1.389 266 M HN 0.131 nan 8.290 nan 0.000 0.459 267 L N -1.286 119.829 121.223 -0.180 0.000 2.910 267 L HA 0.214 4.547 4.340 -0.012 0.000 0.252 267 L C -0.012 176.921 176.870 0.105 0.000 1.195 267 L CA -0.367 54.348 54.840 -0.207 0.000 1.003 267 L CB -0.571 41.278 42.059 -0.350 0.000 1.328 267 L HN 0.217 nan 8.230 nan 0.000 0.540 268 H N -1.207 117.902 119.070 0.066 0.000 3.001 268 H HA -0.087 4.462 4.556 -0.011 0.000 0.334 268 H C 0.531 175.870 175.328 0.019 0.000 1.034 268 H CA -0.123 55.947 56.048 0.036 0.000 1.420 268 H CB 0.991 30.762 29.762 0.016 0.000 1.405 268 H HN 0.037 nan 8.280 nan 0.000 0.593 269 Y N 0.757 121.106 120.300 0.081 0.000 2.145 269 Y HA -0.192 4.352 4.550 -0.011 0.000 0.286 269 Y C 1.424 176.734 175.900 -0.983 0.000 1.145 269 Y CA 1.355 59.263 58.100 -0.320 0.000 1.148 269 Y CB -0.049 38.342 38.460 -0.115 0.000 0.981 269 Y HN 0.641 nan 8.280 nan 0.000 0.507 270 D N 0.684 120.740 120.400 -0.574 0.000 2.346 270 D HA 0.028 4.661 4.640 -0.012 0.000 0.260 270 D C -1.953 174.161 176.300 -0.311 0.000 1.252 270 D CA -1.931 51.641 54.000 -0.713 0.000 0.895 270 D CB 1.112 41.756 40.800 -0.259 0.000 1.097 270 D HN 0.032 nan 8.370 nan 0.000 0.489 271 P HA -0.135 nan 4.420 nan 0.000 0.218 271 P C 0.804 178.120 177.300 0.027 0.000 1.146 271 P CA 0.991 64.066 63.100 -0.043 0.000 0.820 271 P CB 0.246 31.973 31.700 0.045 0.000 0.778 272 N N -1.334 117.383 118.700 0.028 0.000 2.412 272 N HA -0.008 4.725 4.740 -0.012 0.000 0.184 272 N C 1.227 176.770 175.510 0.054 0.000 1.101 272 N CA 0.510 53.592 53.050 0.053 0.000 0.881 272 N CB 0.193 38.719 38.487 0.065 0.000 0.969 272 N HN 0.173 nan 8.380 nan 0.000 0.459 273 K N 0.778 121.204 120.400 0.043 0.000 2.276 273 K HA 0.073 4.386 4.320 -0.012 0.000 0.198 273 K C 0.848 177.601 176.600 0.254 0.000 1.052 273 K CA -0.075 56.264 56.287 0.086 0.000 0.984 273 K CB 0.197 32.653 32.500 -0.074 0.000 0.836 273 K HN 0.076 nan 8.250 nan 0.000 0.490 274 R N 1.808 122.432 120.500 0.207 0.000 2.583 274 R HA 0.014 4.347 4.340 -0.012 0.000 0.274 274 R C 0.224 176.605 176.300 0.135 0.000 0.998 274 R CA 0.006 56.217 56.100 0.184 0.000 1.081 274 R CB 0.075 30.465 30.300 0.149 0.000 0.940 274 R HN 0.080 nan 8.270 nan 0.000 0.413 275 I N 3.049 123.670 120.570 0.085 0.000 2.754 275 I HA -0.040 4.123 4.170 -0.012 0.000 0.285 275 I C 0.305 176.484 176.117 0.102 0.000 1.166 275 I CA 0.401 61.755 61.300 0.090 0.000 1.417 275 I CB 0.850 38.889 38.000 0.065 0.000 1.382 275 I HN 0.816 nan 8.210 nan 0.000 0.588 276 S N 5.671 121.434 115.700 0.105 0.000 2.617 276 S HA 0.413 4.876 4.470 -0.012 0.000 0.269 276 S C 1.072 175.743 174.600 0.119 0.000 1.292 276 S CA -0.162 58.108 58.200 0.117 0.000 1.010 276 S CB 1.616 64.877 63.200 0.102 0.000 0.944 276 S HN 0.849 nan 8.310 nan 0.000 0.536 277 A N 1.898 124.804 122.820 0.144 0.000 1.908 277 A HA -0.094 4.219 4.320 -0.012 0.000 0.218 277 A C 2.127 179.730 177.584 0.032 0.000 1.181 277 A CA 2.012 54.092 52.037 0.072 0.000 0.627 277 A CB -1.051 17.967 19.000 0.029 0.000 0.818 277 A HN 0.843 nan 8.150 nan 0.000 0.445 278 K N 0.060 120.489 120.400 0.048 0.000 2.057 278 K HA 0.002 4.315 4.320 -0.012 0.000 0.207 278 K C 2.014 178.648 176.600 0.058 0.000 1.049 278 K CA 1.646 57.953 56.287 0.032 0.000 0.931 278 K CB -0.608 31.918 32.500 0.044 0.000 0.714 278 K HN 0.359 nan 8.250 nan 0.000 0.440 279 A N 0.209 123.079 122.820 0.084 0.000 1.930 279 A HA 0.010 4.323 4.320 -0.012 0.000 0.217 279 A C 2.305 179.983 177.584 0.157 0.000 1.175 279 A CA 1.782 53.884 52.037 0.110 0.000 0.627 279 A CB -0.880 18.184 19.000 0.108 0.000 0.815 279 A HN 0.367 nan 8.150 nan 0.000 0.443 280 A N -0.079 122.832 122.820 0.152 0.000 1.972 280 A HA -0.065 4.248 4.320 -0.012 0.000 0.219 280 A C 2.059 179.846 177.584 0.338 0.000 1.169 280 A CA 1.427 53.603 52.037 0.232 0.000 0.635 280 A CB -0.621 18.479 19.000 0.168 0.000 0.810 280 A HN 0.483 nan 8.150 nan 0.000 0.446 281 L N -1.157 120.143 121.223 0.129 0.000 2.261 281 L HA -0.186 4.147 4.340 -0.012 0.000 0.216 281 L C 2.628 179.664 176.870 0.276 0.000 1.114 281 L CA 0.927 55.780 54.840 0.022 0.000 0.777 281 L CB -0.284 41.680 42.059 -0.159 0.000 0.910 281 L HN 0.456 nan 8.230 nan 0.000 0.440 282 A N -2.521 120.462 122.820 0.273 0.000 2.308 282 A HA -0.014 4.299 4.320 -0.012 0.000 0.217 282 A C 0.916 178.683 177.584 0.304 0.000 1.216 282 A CA -0.222 51.967 52.037 0.254 0.000 0.864 282 A CB -0.447 18.647 19.000 0.156 0.000 0.902 282 A HN 0.296 nan 8.150 nan 0.000 0.499 283 H N 0.867 120.123 119.070 0.310 0.000 2.897 283 H HA 0.073 4.622 4.556 -0.012 0.000 0.347 283 H C -1.759 173.691 175.328 0.203 0.000 1.068 283 H CA -0.978 55.204 56.048 0.223 0.000 1.426 283 H CB 1.079 30.958 29.762 0.196 0.000 1.410 283 H HN -0.005 nan 8.280 nan 0.000 0.597 284 P HA -0.186 nan 4.420 nan 0.000 0.220 284 P C 1.377 178.800 177.300 0.204 0.000 1.144 284 P CA 0.909 64.042 63.100 0.055 0.000 0.800 284 P CB -0.226 31.422 31.700 -0.086 0.000 0.772 285 F N -0.546 119.549 119.950 0.241 0.000 2.236 285 F HA -0.155 4.365 4.527 -0.011 0.000 0.302 285 F C 1.303 176.950 175.800 -0.254 0.000 1.073 285 F CA 1.345 59.284 58.000 -0.102 0.000 1.336 285 F CB -0.625 38.139 39.000 -0.392 0.000 1.040 285 F HN -0.167 nan 8.300 nan 0.000 0.507 286 F N -0.141 119.861 119.950 0.085 0.000 2.660 286 F HA 0.163 4.682 4.527 -0.013 0.000 0.302 286 F C 2.062 177.788 175.800 -0.123 0.000 1.103 286 F CA -0.008 57.934 58.000 -0.098 0.000 1.340 286 F CB -1.006 38.053 39.000 0.098 0.000 1.048 286 F HN -0.023 nan 8.300 nan 0.000 0.551 287 Q N 1.072 120.898 119.800 0.043 0.000 2.135 287 Q HA -0.209 4.124 4.340 -0.012 0.000 0.204 287 Q C 1.110 177.080 176.000 -0.051 0.000 0.981 287 Q CA 2.009 57.818 55.803 0.010 0.000 0.856 287 Q CB -0.022 28.719 28.738 0.005 0.000 0.902 287 Q HN 0.411 nan 8.270 nan 0.000 0.425 288 D N -1.061 119.278 120.400 -0.102 0.000 2.559 288 D HA 0.037 4.670 4.640 -0.012 0.000 0.234 288 D C -0.112 176.091 176.300 -0.160 0.000 1.226 288 D CA -0.309 53.620 54.000 -0.117 0.000 0.830 288 D CB -0.247 40.489 40.800 -0.107 0.000 1.028 288 D HN 0.067 nan 8.370 nan 0.000 0.492 289 V N 1.296 121.093 119.914 -0.195 0.000 2.872 289 V HA 0.390 4.503 4.120 -0.012 0.000 0.307 289 V C 0.412 176.368 176.094 -0.231 0.000 1.072 289 V CA 0.814 62.965 62.300 -0.248 0.000 1.148 289 V CB 0.906 32.488 31.823 -0.401 0.000 0.954 289 V HN 0.620 nan 8.190 nan 0.000 0.490 290 T N 3.097 117.540 114.554 -0.185 0.000 2.669 290 T HA 0.499 4.842 4.350 -0.012 0.000 0.283 290 T C -0.574 174.058 174.700 -0.114 0.000 1.019 290 T CA -0.833 61.184 62.100 -0.139 0.000 1.039 290 T CB 1.592 70.399 68.868 -0.102 0.000 1.374 290 T HN 0.634 nan 8.240 nan 0.000 0.523 291 K N 1.974 122.327 120.400 -0.078 0.000 2.753 291 K HA 0.419 4.732 4.320 -0.012 0.000 0.185 291 K C -2.551 174.019 176.600 -0.049 0.000 1.071 291 K CA -1.642 54.615 56.287 -0.050 0.000 0.999 291 K CB 0.452 32.938 32.500 -0.024 0.000 1.244 291 K HN 0.444 nan 8.250 nan 0.000 0.594 292 P HA 0.094 nan 4.420 nan 0.000 0.277 292 P C -0.785 176.486 177.300 -0.050 0.000 1.276 292 P CA -0.665 62.399 63.100 -0.060 0.000 0.788 292 P CB 0.612 32.268 31.700 -0.073 0.000 1.114 293 V N -3.254 116.641 119.914 -0.031 0.000 2.540 293 V HA 0.641 4.754 4.120 -0.012 0.000 0.302 293 V C -2.470 173.632 176.094 0.014 0.000 1.035 293 V CA -2.184 60.111 62.300 -0.009 0.000 0.873 293 V CB 1.083 32.908 31.823 0.003 0.000 0.992 293 V HN 0.465 nan 8.190 nan 0.000 0.428 294 P HA 0.272 nan 4.420 nan 0.000 0.277 294 P C -0.812 176.598 177.300 0.183 0.000 1.240 294 P CA -0.139 63.016 63.100 0.093 0.000 0.798 294 P CB 0.575 32.212 31.700 -0.104 0.000 0.979 295 H N 2.012 121.163 119.070 0.134 0.000 2.820 295 H HA 0.333 4.891 4.556 0.002 0.000 0.278 295 H C -0.460 174.961 175.328 0.155 0.000 1.142 295 H CA -0.596 55.515 56.048 0.106 0.000 1.346 295 H CB 0.142 29.955 29.762 0.085 0.000 1.438 295 H HN 0.264 nan 8.280 nan 0.000 0.473 296 L N 5.635 126.890 121.223 0.053 0.000 2.289 296 L HA 0.302 4.635 4.340 -0.012 0.000 0.285 296 L C 0.519 177.320 176.870 -0.115 0.000 1.049 296 L CA -0.583 54.262 54.840 0.009 0.000 0.804 296 L CB 1.344 43.404 42.059 0.000 0.000 1.195 296 L HN 0.505 nan 8.230 nan 0.000 0.428 297 R N 5.709 126.167 120.500 -0.070 0.000 2.369 297 R HA 0.417 4.749 4.340 -0.012 0.000 0.310 297 R C -0.902 175.389 176.300 -0.015 0.000 1.141 297 R CA -0.406 55.646 56.100 -0.080 0.000 1.116 297 R CB 0.145 30.402 30.300 -0.072 0.000 1.135 297 R HN 0.643 nan 8.270 nan 0.000 0.529 298 L N 0.000 121.212 121.223 -0.018 0.000 2.949 298 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 298 L CA 0.000 54.855 54.840 0.024 0.000 0.813 298 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502