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 1iyq_1_A DATA FIRST_RESID 27 DATA SEQUENCE NSVQQQLEAL EKSSGGRLGV ALINTADNSQ IXLYRADERF AMCSTSKVMA DATA SEQUENCE AAAVLKQSES DKHLLNQRVE IKKSDLVNYN PIAEKHVNGT MTLAELGAAA DATA SEQUENCE LQYSDNTAMN KLIAHLGGPD KVTAFARSLG DETFRLDRTA PTLNTAIPGD DATA SEQUENCE PRDTTTPLAM AQTLKNLTLG KALAETQRAQ LVTWLKGNTT GSASIRAGLP DATA SEQUENCE KSWVVGDKTG SGXDYGTTND IAVIWPXENH APLVLVTYFT QPEQKAERRR DATA SEQUENCE DILAAAAKIV THGF 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 27 N HA 0.000 nan 4.740 nan 0.000 0.220 27 N C 0.000 175.506 175.510 -0.006 0.000 1.280 27 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 27 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 28 S N -0.474 115.231 115.700 0.009 0.000 2.580 28 S HA 0.106 4.576 4.470 0.001 0.000 0.261 28 S C 1.697 176.308 174.600 0.018 0.000 1.366 28 S CA -0.202 58.010 58.200 0.020 0.000 0.996 28 S CB 0.663 63.883 63.200 0.032 0.000 0.902 28 S HN 0.117 nan 8.310 nan 0.000 0.566 29 V N 1.587 121.520 119.914 0.032 0.000 2.343 29 V HA -0.169 3.952 4.120 0.001 0.000 0.247 29 V C 2.897 179.010 176.094 0.033 0.000 1.051 29 V CA 1.984 64.303 62.300 0.031 0.000 1.036 29 V CB -1.033 30.827 31.823 0.062 0.000 0.654 29 V HN 0.791 nan 8.190 nan 0.000 0.451 30 Q N -0.257 119.587 119.800 0.073 0.000 2.096 30 Q HA -0.261 4.079 4.340 0.001 0.000 0.204 30 Q C 2.249 178.312 176.000 0.105 0.000 0.982 30 Q CA 1.752 57.636 55.803 0.134 0.000 0.850 30 Q CB -0.412 28.415 28.738 0.148 0.000 0.901 30 Q HN 0.704 nan 8.270 nan 0.000 0.422 31 Q N 0.291 120.127 119.800 0.061 0.000 2.170 31 Q HA -0.159 4.182 4.340 0.001 0.000 0.203 31 Q C 2.139 178.140 176.000 0.003 0.000 0.976 31 Q CA 1.084 56.911 55.803 0.042 0.000 0.858 31 Q CB 0.025 28.779 28.738 0.026 0.000 0.907 31 Q HN 0.478 nan 8.270 nan 0.000 0.433 32 Q N 0.098 119.884 119.800 -0.023 0.000 2.079 32 Q HA -0.103 4.238 4.340 0.001 0.000 0.200 32 Q C 2.134 178.067 176.000 -0.110 0.000 0.974 32 Q CA 0.917 56.684 55.803 -0.059 0.000 0.840 32 Q CB 0.002 28.702 28.738 -0.064 0.000 0.898 32 Q HN 0.374 nan 8.270 nan 0.000 0.430 33 L N 0.535 121.660 121.223 -0.163 0.000 2.027 33 L HA -0.193 4.147 4.340 0.001 0.000 0.206 33 L C 2.496 179.108 176.870 -0.430 0.000 1.074 33 L CA 1.264 55.871 54.840 -0.389 0.000 0.745 33 L CB -0.432 41.255 42.059 -0.619 0.000 0.898 33 L HN 0.309 nan 8.230 nan 0.000 0.433 34 E N 0.372 120.464 120.200 -0.181 0.000 2.085 34 E HA -0.257 4.094 4.350 0.001 0.000 0.194 34 E C 2.200 178.811 176.600 0.018 0.000 0.994 34 E CA 1.275 57.709 56.400 0.057 0.000 0.801 34 E CB 0.017 29.836 29.700 0.198 0.000 0.743 34 E HN 0.463 nan 8.360 nan 0.000 0.453 35 A N 0.871 123.681 122.820 -0.016 0.000 1.898 35 A HA -0.156 4.164 4.320 0.001 0.000 0.216 35 A C 2.112 179.676 177.584 -0.033 0.000 1.181 35 A CA 1.206 53.235 52.037 -0.013 0.000 0.620 35 A CB -0.637 18.350 19.000 -0.022 0.000 0.819 35 A HN 0.374 nan 8.150 nan 0.000 0.442 36 L N 0.219 121.393 121.223 -0.082 0.000 1.989 36 L HA -0.192 4.149 4.340 0.001 0.000 0.211 36 L C 2.334 179.163 176.870 -0.067 0.000 1.071 36 L CA 2.811 57.589 54.840 -0.102 0.000 0.749 36 L CB -0.714 41.248 42.059 -0.161 0.000 0.890 36 L HN 0.622 nan 8.230 nan 0.000 0.431 37 E N -0.547 119.622 120.200 -0.050 0.000 2.058 37 E HA -0.289 4.061 4.350 0.001 0.000 0.194 37 E C 2.163 178.834 176.600 0.118 0.000 0.997 37 E CA 1.651 58.102 56.400 0.085 0.000 0.801 37 E CB -0.074 29.726 29.700 0.166 0.000 0.746 37 E HN 0.527 nan 8.360 nan 0.000 0.450 38 K N 0.270 120.720 120.400 0.084 0.000 1.991 38 K HA -0.162 4.159 4.320 0.001 0.000 0.212 38 K C 2.443 179.081 176.600 0.063 0.000 1.049 38 K CA 1.910 58.243 56.287 0.078 0.000 0.932 38 K CB -0.288 32.247 32.500 0.059 0.000 0.717 38 K HN 0.192 nan 8.250 nan 0.000 0.441 39 S N 0.896 116.617 115.700 0.034 0.000 2.419 39 S HA -0.159 4.311 4.470 0.001 0.000 0.235 39 S C 2.022 176.642 174.600 0.035 0.000 1.019 39 S CA 1.612 59.825 58.200 0.021 0.000 0.982 39 S CB -0.466 62.730 63.200 -0.007 0.000 0.789 39 S HN 0.355 nan 8.310 nan 0.000 0.490 40 S N 0.931 116.661 115.700 0.051 0.000 2.527 40 S HA 0.345 4.816 4.470 0.001 0.000 0.222 40 S C 1.567 176.291 174.600 0.206 0.000 0.985 40 S CA 0.427 58.683 58.200 0.094 0.000 0.921 40 S CB -1.029 62.190 63.200 0.033 0.000 0.772 40 S HN 1.469 nan 8.310 nan 0.000 0.529 41 G N 0.443 109.340 108.800 0.162 0.000 2.356 41 G HA2 0.053 4.013 3.960 0.001 0.000 0.296 41 G HA3 0.053 4.013 3.960 0.001 0.000 0.296 41 G C 0.348 175.362 174.900 0.189 0.000 1.022 41 G CA 0.256 45.444 45.100 0.146 0.000 0.961 41 G HN 1.205 nan 8.290 nan 0.000 0.510 42 G N -1.454 107.514 108.800 0.279 0.000 2.975 42 G HA2 0.746 4.707 3.960 0.001 0.000 0.291 42 G HA3 0.746 4.707 3.960 0.001 0.000 0.291 42 G C -0.689 174.343 174.900 0.220 0.000 1.334 42 G CA -0.486 44.739 45.100 0.208 0.000 0.843 42 G HN 0.598 nan 8.290 nan 0.000 0.548 43 R N 0.015 120.574 120.500 0.099 0.000 2.388 43 R HA 0.508 4.848 4.340 0.001 0.000 0.314 43 R C -1.504 175.098 176.300 0.503 0.000 0.959 43 R CA -0.609 55.636 56.100 0.241 0.000 0.851 43 R CB 1.139 31.482 30.300 0.073 0.000 1.168 43 R HN 0.368 nan 8.270 nan 0.000 0.472 44 L N 3.477 125.049 121.223 0.582 0.000 2.289 44 L HA 0.636 4.976 4.340 0.001 0.000 0.285 44 L C -0.421 176.756 176.870 0.511 0.000 1.049 44 L CA 0.106 55.267 54.840 0.534 0.000 0.804 44 L CB 1.800 44.021 42.059 0.270 0.000 1.195 44 L HN 0.705 nan 8.230 nan 0.000 0.428 45 G N 4.797 113.665 108.800 0.114 0.000 2.574 45 G HA2 0.619 4.580 3.960 0.001 0.000 0.306 45 G HA3 0.619 4.580 3.960 0.001 0.000 0.306 45 G C -1.712 173.092 174.900 -0.161 0.000 1.334 45 G CA -0.346 44.646 45.100 -0.180 0.000 0.954 45 G HN 0.543 nan 8.290 nan 0.000 0.500 46 V N 0.715 120.633 119.914 0.006 0.000 2.876 46 V HA 0.908 5.028 4.120 0.001 0.000 0.312 46 V C -0.095 175.971 176.094 -0.046 0.000 1.085 46 V CA -0.762 61.509 62.300 -0.048 0.000 0.945 46 V CB 1.947 33.774 31.823 0.007 0.000 1.017 46 V HN 1.289 nan 8.190 nan 0.000 0.428 47 A N 4.303 127.059 122.820 -0.106 0.000 2.509 47 A HA 0.783 5.104 4.320 0.001 0.000 0.282 47 A C -1.535 175.984 177.584 -0.109 0.000 1.054 47 A CA -0.284 51.699 52.037 -0.090 0.000 0.820 47 A CB 1.198 20.131 19.000 -0.112 0.000 1.333 47 A HN 0.989 nan 8.150 nan 0.000 0.409 48 L N 3.347 124.517 121.223 -0.088 0.000 2.365 48 L HA 0.866 5.207 4.340 0.001 0.000 0.273 48 L C -1.409 175.389 176.870 -0.120 0.000 1.000 48 L CA -0.738 54.027 54.840 -0.125 0.000 0.819 48 L CB 1.427 43.404 42.059 -0.137 0.000 1.284 48 L HN 0.619 nan 8.230 nan 0.000 0.418 49 I N 4.256 124.735 120.570 -0.152 0.000 2.418 49 I HA 0.326 4.496 4.170 0.001 0.000 0.287 49 I C -0.717 175.292 176.117 -0.180 0.000 1.008 49 I CA -0.625 60.597 61.300 -0.130 0.000 1.104 49 I CB 1.770 39.705 38.000 -0.109 0.000 1.264 49 I HN 0.575 nan 8.210 nan 0.000 0.438 50 N N 4.341 122.952 118.700 -0.147 0.000 2.469 50 N HA 0.063 4.804 4.740 0.001 0.000 0.239 50 N C 1.139 176.597 175.510 -0.088 0.000 1.053 50 N CA -0.154 52.800 53.050 -0.161 0.000 0.937 50 N CB 1.148 39.607 38.487 -0.047 0.000 1.163 50 N HN 0.734 nan 8.380 nan 0.000 0.509 51 T N 0.668 115.151 114.554 -0.118 0.000 2.996 51 T HA -0.107 4.243 4.350 0.001 0.000 0.271 51 T C 1.674 176.353 174.700 -0.036 0.000 1.126 51 T CA 1.022 63.074 62.100 -0.081 0.000 1.103 51 T CB -0.083 68.721 68.868 -0.107 0.000 0.870 51 T HN 0.376 nan 8.240 nan 0.000 0.528 52 A N 2.974 125.788 122.820 -0.009 0.000 1.858 52 A HA -0.067 4.254 4.320 0.001 0.000 0.216 52 A C 1.950 179.551 177.584 0.028 0.000 1.190 52 A CA 1.763 53.818 52.037 0.031 0.000 0.617 52 A CB -0.531 18.524 19.000 0.092 0.000 0.827 52 A HN 0.776 nan 8.150 nan 0.000 0.443 53 D N -4.084 116.336 120.400 0.034 0.000 2.527 53 D HA 0.175 4.816 4.640 0.001 0.000 0.224 53 D C 0.053 176.362 176.300 0.015 0.000 1.217 53 D CA 0.167 54.183 54.000 0.028 0.000 0.819 53 D CB -0.598 40.227 40.800 0.042 0.000 1.061 53 D HN 0.340 nan 8.370 nan 0.000 0.515 54 N N -0.373 118.328 118.700 0.001 0.000 2.828 54 N HA -0.213 4.528 4.740 0.001 0.000 0.248 54 N C -0.271 175.236 175.510 -0.004 0.000 1.044 54 N CA 1.157 54.200 53.050 -0.011 0.000 0.851 54 N CB -1.866 36.614 38.487 -0.010 0.000 1.136 54 N HN 0.540 nan 8.380 nan 0.000 0.572 55 S N -0.050 115.659 115.700 0.015 0.000 2.624 55 S HA 0.501 4.971 4.470 0.001 0.000 0.263 55 S C 0.175 174.783 174.600 0.013 0.000 1.287 55 S CA -0.341 57.876 58.200 0.027 0.000 0.990 55 S CB 1.680 64.917 63.200 0.062 0.000 0.950 55 S HN 0.386 nan 8.310 nan 0.000 0.561 56 Q N -0.113 119.700 119.800 0.020 0.000 2.482 56 Q HA 0.707 5.048 4.340 0.001 0.000 0.286 56 Q C -1.372 174.645 176.000 0.028 0.000 1.007 56 Q CA -0.995 54.810 55.803 0.004 0.000 0.801 56 Q CB 1.201 29.931 28.738 -0.014 0.000 1.455 56 Q HN 0.706 nan 8.270 nan 0.000 0.398 60 Y N 2.989 123.297 120.300 0.014 0.000 2.317 60 Y HA 0.439 4.990 4.550 0.001 0.000 0.325 60 Y C 0.517 176.462 175.900 0.075 0.000 1.066 60 Y CA -0.529 57.596 58.100 0.041 0.000 1.203 60 Y CB 1.207 39.688 38.460 0.035 0.000 1.127 60 Y HN 0.621 nan 8.280 nan 0.000 0.451 61 R N 2.630 123.021 120.500 -0.182 0.000 3.741 61 R HA -0.276 4.064 4.340 0.001 0.000 0.292 61 R C 0.916 177.318 176.300 0.169 0.000 1.176 61 R CA 0.779 56.893 56.100 0.023 0.000 0.794 61 R CB -1.599 28.820 30.300 0.200 0.000 1.213 61 R HN 0.667 nan 8.270 nan 0.000 0.494 62 A N 0.136 123.007 122.820 0.085 0.000 2.216 62 A HA -0.103 4.218 4.320 0.001 0.000 0.214 62 A C 1.259 178.898 177.584 0.091 0.000 1.160 62 A CA 1.226 53.306 52.037 0.071 0.000 0.725 62 A CB 0.075 19.090 19.000 0.023 0.000 0.784 62 A HN 0.235 nan 8.150 nan 0.000 0.472 63 D N -0.208 120.247 120.400 0.091 0.000 2.395 63 D HA 0.131 4.772 4.640 0.001 0.000 0.213 63 D C -0.069 176.291 176.300 0.100 0.000 1.110 63 D CA 0.115 54.161 54.000 0.077 0.000 0.835 63 D CB 0.290 41.111 40.800 0.035 0.000 0.965 63 D HN 0.559 nan 8.370 nan 0.000 0.505 64 E N 0.654 120.959 120.200 0.176 0.000 2.231 64 E HA 0.326 4.677 4.350 0.001 0.000 0.277 64 E C 0.117 176.849 176.600 0.220 0.000 0.999 64 E CA -0.578 55.898 56.400 0.126 0.000 0.827 64 E CB 1.865 31.602 29.700 0.063 0.000 1.101 64 E HN -0.127 nan 8.360 nan 0.000 0.393 65 R N 2.007 122.520 120.500 0.022 0.000 2.438 65 R HA 0.313 4.653 4.340 0.001 0.000 0.287 65 R C -0.818 175.442 176.300 -0.067 0.000 1.077 65 R CA 0.206 56.347 56.100 0.068 0.000 1.034 65 R CB 0.405 30.689 30.300 -0.026 0.000 0.993 65 R HN 0.321 nan 8.270 nan 0.000 0.459 66 F N -0.034 119.928 119.950 0.020 0.000 2.599 66 F HA 0.411 4.939 4.527 0.001 0.000 0.311 66 F C 0.089 175.776 175.800 -0.188 0.000 1.076 66 F CA -1.116 56.846 58.000 -0.062 0.000 0.937 66 F CB 1.538 40.548 39.000 0.016 0.000 1.282 66 F HN 0.474 nan 8.300 nan 0.000 0.460 67 A N 2.980 125.773 122.820 -0.044 0.000 2.451 67 A HA 0.325 4.646 4.320 0.001 0.000 0.266 67 A C 0.882 178.303 177.584 -0.271 0.000 1.119 67 A CA -0.209 51.751 52.037 -0.129 0.000 0.786 67 A CB 0.070 19.012 19.000 -0.096 0.000 1.061 67 A HN 0.946 nan 8.150 nan 0.000 0.503 68 M N 1.528 120.976 119.600 -0.253 0.000 2.229 68 M HA -0.058 4.423 4.480 0.001 0.000 0.264 68 M C 1.195 177.390 176.300 -0.175 0.000 1.063 68 M CA 0.733 55.858 55.300 -0.292 0.000 1.114 68 M CB -0.896 31.660 32.600 -0.075 0.000 1.387 68 M HN 0.866 nan 8.290 nan 0.000 0.420 69 C N -1.100 118.138 119.300 -0.103 0.000 0.168 69 C HA -0.268 4.193 4.460 0.001 0.000 0.017 69 C C 2.173 177.169 174.990 0.010 0.000 0.171 69 C CA 0.563 59.556 59.018 -0.041 0.000 0.499 69 C CB -1.730 25.984 27.740 -0.043 0.000 3.212 69 C HN 0.558 nan 8.230 nan 0.000 1.118 70 S N 0.755 116.474 115.700 0.032 0.000 2.500 70 S HA -0.139 4.331 4.470 0.001 0.000 0.239 70 S C 1.658 176.318 174.600 0.099 0.000 0.989 70 S CA 1.845 60.086 58.200 0.068 0.000 0.951 70 S CB -0.464 62.778 63.200 0.070 0.000 0.759 70 S HN 1.004 nan 8.310 nan 0.000 0.523 71 T N 0.132 114.751 114.554 0.109 0.000 3.051 71 T HA -0.055 4.296 4.350 0.001 0.000 0.269 71 T C 1.802 176.628 174.700 0.211 0.000 1.127 71 T CA 1.175 63.377 62.100 0.170 0.000 1.107 71 T CB -0.464 68.554 68.868 0.251 0.000 0.898 71 T HN 0.458 nan 8.240 nan 0.000 0.517 72 S N 1.334 117.156 115.700 0.203 0.000 2.453 72 S HA 0.021 4.492 4.470 0.001 0.000 0.231 72 S C 1.907 176.666 174.600 0.264 0.000 1.005 72 S CA 0.215 58.606 58.200 0.320 0.000 0.949 72 S CB -0.418 62.930 63.200 0.247 0.000 0.774 72 S HN 0.577 nan 8.310 nan 0.000 0.510 73 K N 1.001 121.505 120.400 0.173 0.000 2.113 73 K HA -0.064 4.256 4.320 0.001 0.000 0.208 73 K C 1.951 178.626 176.600 0.125 0.000 1.047 73 K CA 1.495 57.858 56.287 0.128 0.000 0.928 73 K CB -0.685 31.869 32.500 0.089 0.000 0.716 73 K HN 0.287 nan 8.250 nan 0.000 0.446 74 V N 1.292 121.292 119.914 0.143 0.000 2.392 74 V HA -0.283 3.837 4.120 0.001 0.000 0.249 74 V C 2.269 178.451 176.094 0.146 0.000 1.059 74 V CA 1.777 64.163 62.300 0.144 0.000 1.051 74 V CB -0.349 31.561 31.823 0.145 0.000 0.658 74 V HN 0.359 nan 8.190 nan 0.000 0.455 75 M N 0.356 120.033 119.600 0.129 0.000 2.175 75 M HA 0.005 4.486 4.480 0.001 0.000 0.264 75 M C 2.023 178.423 176.300 0.166 0.000 1.063 75 M CA 1.955 57.300 55.300 0.075 0.000 1.119 75 M CB -0.618 31.821 32.600 -0.267 0.000 1.377 75 M HN 0.257 nan 8.290 nan 0.000 0.415 76 A N -0.228 122.678 122.820 0.144 0.000 1.877 76 A HA 0.046 4.366 4.320 0.001 0.000 0.216 76 A C 2.362 179.979 177.584 0.054 0.000 1.186 76 A CA 1.989 54.086 52.037 0.100 0.000 0.620 76 A CB -1.459 17.600 19.000 0.098 0.000 0.822 76 A HN 0.595 nan 8.150 nan 0.000 0.443 77 A N 0.006 122.871 122.820 0.075 0.000 1.865 77 A HA 0.094 4.415 4.320 0.001 0.000 0.217 77 A C 2.551 180.211 177.584 0.128 0.000 1.191 77 A CA 2.465 54.557 52.037 0.090 0.000 0.623 77 A CB -1.236 17.828 19.000 0.106 0.000 0.826 77 A HN 1.182 nan 8.150 nan 0.000 0.444 78 A N -0.265 122.656 122.820 0.167 0.000 1.940 78 A HA 0.091 4.412 4.320 0.001 0.000 0.219 78 A C 2.490 179.949 177.584 -0.208 0.000 1.176 78 A CA 2.299 54.451 52.037 0.191 0.000 0.631 78 A CB -1.036 18.221 19.000 0.430 0.000 0.814 78 A HN 1.159 nan 8.150 nan 0.000 0.446 79 A N -0.633 121.850 122.820 -0.562 0.000 1.883 79 A HA -0.048 4.273 4.320 0.001 0.000 0.217 79 A C 2.228 179.449 177.584 -0.604 0.000 1.186 79 A CA 1.951 53.191 52.037 -1.328 0.000 0.624 79 A CB -0.913 17.700 19.000 -0.646 0.000 0.822 79 A HN 0.440 nan 8.150 nan 0.000 0.444 80 V N -0.073 119.711 119.914 -0.217 0.000 2.453 80 V HA -0.192 3.929 4.120 0.001 0.000 0.247 80 V C 2.518 178.599 176.094 -0.022 0.000 1.048 80 V CA 1.623 63.903 62.300 -0.034 0.000 1.049 80 V CB -0.683 31.181 31.823 0.069 0.000 0.672 80 V HN 0.548 nan 8.190 nan 0.000 0.457 81 L N 0.091 121.312 121.223 -0.002 0.000 2.046 81 L HA -0.199 4.142 4.340 0.001 0.000 0.208 81 L C 2.639 179.500 176.870 -0.015 0.000 1.077 81 L CA 1.684 56.541 54.840 0.029 0.000 0.747 81 L CB -0.571 41.532 42.059 0.073 0.000 0.896 81 L HN 0.309 nan 8.230 nan 0.000 0.432 82 K N 1.070 121.422 120.400 -0.080 0.000 2.063 82 K HA -0.237 4.084 4.320 0.001 0.000 0.208 82 K C 2.019 178.600 176.600 -0.030 0.000 1.048 82 K CA 1.891 58.155 56.287 -0.038 0.000 0.928 82 K CB -0.250 32.204 32.500 -0.077 0.000 0.713 82 K HN 0.556 nan 8.250 nan 0.000 0.442 83 Q N -0.335 119.429 119.800 -0.060 0.000 2.432 83 Q HA 0.009 4.350 4.340 0.001 0.000 0.205 83 Q C 1.543 177.551 176.000 0.013 0.000 0.945 83 Q CA 1.108 56.905 55.803 -0.011 0.000 0.924 83 Q CB -0.042 28.695 28.738 -0.002 0.000 1.016 83 Q HN 0.354 nan 8.270 nan 0.000 0.503 84 S N 0.704 116.410 115.700 0.009 0.000 2.461 84 S HA -0.078 4.393 4.470 0.001 0.000 0.228 84 S C 1.574 176.172 174.600 -0.004 0.000 1.005 84 S CA 0.611 58.816 58.200 0.008 0.000 0.942 84 S CB -0.021 63.183 63.200 0.008 0.000 0.776 84 S HN 0.412 nan 8.310 nan 0.000 0.514 85 E N 0.976 121.176 120.200 -0.001 0.000 2.153 85 E HA -0.068 4.282 4.350 0.001 0.000 0.194 85 E C 1.659 178.258 176.600 -0.002 0.000 0.988 85 E CA 1.182 57.581 56.400 -0.002 0.000 0.811 85 E CB -0.129 29.578 29.700 0.011 0.000 0.746 85 E HN 0.592 nan 8.360 nan 0.000 0.466 86 S N -0.150 115.554 115.700 0.006 0.000 2.539 86 S HA -0.013 4.458 4.470 0.001 0.000 0.221 86 S C -0.453 174.155 174.600 0.013 0.000 0.987 86 S CA -0.258 57.948 58.200 0.010 0.000 0.929 86 S CB 0.480 63.690 63.200 0.017 0.000 0.832 86 S HN 0.040 nan 8.310 nan 0.000 0.492 87 D N 1.514 121.919 120.400 0.010 0.000 2.358 87 D HA 0.190 4.831 4.640 0.001 0.000 0.253 87 D C 0.732 177.020 176.300 -0.020 0.000 1.288 87 D CA -0.390 53.623 54.000 0.022 0.000 0.950 87 D CB 1.085 41.918 40.800 0.056 0.000 1.197 87 D HN 0.289 nan 8.370 nan 0.000 0.550 88 K N 1.626 121.967 120.400 -0.099 0.000 2.519 88 K HA -0.126 4.195 4.320 0.001 0.000 0.196 88 K C 0.238 176.668 176.600 -0.283 0.000 1.041 88 K CA 1.201 57.361 56.287 -0.212 0.000 0.954 88 K CB -0.050 32.261 32.500 -0.315 0.000 0.774 88 K HN 0.405 nan 8.250 nan 0.000 0.480 89 H N -0.642 118.426 119.070 -0.003 0.000 2.729 89 H HA 0.112 4.668 4.556 -0.001 0.000 0.263 89 H C 1.583 176.903 175.328 -0.013 0.000 0.961 89 H CA 0.025 56.069 56.048 -0.006 0.000 1.217 89 H CB 0.323 30.083 29.762 -0.004 0.000 1.447 89 H HN -0.002 nan 8.280 nan 0.000 0.496 90 L N 1.172 122.450 121.223 0.093 0.000 1.980 90 L HA -0.291 4.050 4.340 0.001 0.000 0.232 90 L C 1.742 178.607 176.870 -0.009 0.000 1.092 90 L CA 1.910 56.769 54.840 0.032 0.000 0.808 90 L CB -0.817 41.258 42.059 0.026 0.000 0.908 90 L HN 0.303 nan 8.230 nan 0.000 0.442 91 L N -0.435 120.790 121.223 0.004 0.000 2.197 91 L HA -0.267 4.073 4.340 0.001 0.000 0.215 91 L C 2.182 179.060 176.870 0.013 0.000 1.095 91 L CA 1.400 56.249 54.840 0.014 0.000 0.764 91 L CB -0.827 41.255 42.059 0.038 0.000 0.897 91 L HN 0.508 nan 8.230 nan 0.000 0.436 92 N N -0.227 118.485 118.700 0.019 0.000 2.376 92 N HA -0.091 4.649 4.740 0.001 0.000 0.177 92 N C 0.871 176.383 175.510 0.003 0.000 1.024 92 N CA 0.143 53.205 53.050 0.021 0.000 0.893 92 N CB 0.031 38.544 38.487 0.042 0.000 0.980 92 N HN 0.428 nan 8.380 nan 0.000 0.439 93 Q N 1.780 121.577 119.800 -0.005 0.000 2.348 93 Q HA -0.096 4.245 4.340 0.001 0.000 0.331 93 Q C -0.390 175.583 176.000 -0.044 0.000 1.099 93 Q CA 0.544 56.331 55.803 -0.027 0.000 1.021 93 Q CB 0.574 29.282 28.738 -0.050 0.000 1.166 93 Q HN 0.121 nan 8.270 nan 0.000 0.393 94 R N 2.288 122.767 120.500 -0.036 0.000 2.500 94 R HA 0.493 4.833 4.340 0.001 0.000 0.277 94 R C -0.886 175.388 176.300 -0.043 0.000 1.026 94 R CA -0.658 55.418 56.100 -0.040 0.000 1.058 94 R CB 1.446 31.730 30.300 -0.028 0.000 1.078 94 R HN 0.438 nan 8.270 nan 0.000 0.509 95 V N 1.910 121.796 119.914 -0.048 0.000 2.656 95 V HA 0.204 4.324 4.120 0.001 0.000 0.307 95 V C -0.229 175.849 176.094 -0.028 0.000 1.051 95 V CA -0.940 61.338 62.300 -0.038 0.000 0.893 95 V CB 2.030 33.825 31.823 -0.047 0.000 0.999 95 V HN 0.708 nan 8.190 nan 0.000 0.426 96 E N 4.241 124.433 120.200 -0.013 0.000 2.313 96 E HA 0.390 4.741 4.350 0.001 0.000 0.276 96 E C -1.012 175.588 176.600 -0.001 0.000 1.031 96 E CA -0.485 55.913 56.400 -0.004 0.000 0.857 96 E CB 1.278 30.978 29.700 -0.000 0.000 1.040 96 E HN 0.350 nan 8.360 nan 0.000 0.408 97 I N 4.098 124.673 120.570 0.009 0.000 2.359 97 I HA 0.152 4.323 4.170 0.001 0.000 0.284 97 I C 0.130 176.254 176.117 0.012 0.000 1.018 97 I CA -0.654 60.654 61.300 0.013 0.000 1.173 97 I CB 0.587 38.607 38.000 0.033 0.000 1.326 97 I HN 0.461 nan 8.210 nan 0.000 0.462 98 K N 4.709 125.112 120.400 0.006 0.000 2.156 98 K HA 0.467 4.788 4.320 0.001 0.000 0.250 98 K C 0.550 177.151 176.600 0.001 0.000 0.955 98 K CA -0.906 55.383 56.287 0.004 0.000 0.855 98 K CB 2.114 34.616 32.500 0.003 0.000 1.101 98 K HN 0.306 nan 8.250 nan 0.000 0.434 99 K N 0.791 121.190 120.400 -0.001 0.000 2.442 99 K HA -0.123 4.197 4.320 0.001 0.000 0.198 99 K C 1.276 177.875 176.600 -0.000 0.000 1.044 99 K CA 1.548 57.833 56.287 -0.003 0.000 0.948 99 K CB -0.014 32.483 32.500 -0.005 0.000 0.762 99 K HN 0.733 nan 8.250 nan 0.000 0.472 100 S N -0.611 115.090 115.700 0.002 0.000 2.593 100 S HA -0.000 4.471 4.470 0.001 0.000 0.217 100 S C 0.932 175.536 174.600 0.005 0.000 0.966 100 S CA 0.262 58.464 58.200 0.004 0.000 0.914 100 S CB 0.232 63.434 63.200 0.004 0.000 0.776 100 S HN 0.234 nan 8.310 nan 0.000 0.523 101 D N 1.438 121.841 120.400 0.004 0.000 2.271 101 D HA 0.197 4.838 4.640 0.001 0.000 0.206 101 D C 0.600 176.903 176.300 0.005 0.000 0.967 101 D CA 0.128 54.131 54.000 0.005 0.000 0.867 101 D CB -0.088 40.714 40.800 0.003 0.000 0.960 101 D HN 0.416 nan 8.370 nan 0.000 0.509 102 L N 1.784 123.008 121.223 0.002 0.000 2.525 102 L HA 0.003 4.344 4.340 0.001 0.000 0.278 102 L C 1.035 177.912 176.870 0.011 0.000 1.218 102 L CA -0.152 54.689 54.840 0.001 0.000 0.878 102 L CB 0.424 42.481 42.059 -0.004 0.000 1.127 102 L HN -0.121 nan 8.230 nan 0.000 0.492 103 V N 0.237 120.162 119.914 0.020 0.000 5.502 103 V HA 0.382 4.503 4.120 0.001 0.000 0.283 103 V C 1.067 177.192 176.094 0.050 0.000 1.523 103 V CA -0.033 62.288 62.300 0.034 0.000 0.749 103 V CB 0.743 32.591 31.823 0.042 0.000 1.393 103 V HN 0.794 nan 8.190 nan 0.000 0.425 104 N N -0.375 118.369 118.700 0.073 0.000 2.171 104 N HA -0.087 4.654 4.740 0.001 0.000 0.184 104 N C 0.199 175.820 175.510 0.186 0.000 1.021 104 N CA 1.632 54.743 53.050 0.100 0.000 0.854 104 N CB -0.188 38.350 38.487 0.085 0.000 0.994 104 N HN 0.759 nan 8.380 nan 0.000 0.426 105 Y N 1.678 121.987 120.300 0.015 0.000 2.349 105 Y HA 0.390 4.941 4.550 0.001 0.000 0.324 105 Y C -1.241 174.669 175.900 0.018 0.000 1.005 105 Y CA -1.764 56.347 58.100 0.019 0.000 1.240 105 Y CB 0.527 39.003 38.460 0.028 0.000 1.117 105 Y HN 0.108 nan 8.280 nan 0.000 0.463 106 N N 7.076 125.623 118.700 -0.256 0.000 2.726 106 N HA 0.192 4.932 4.740 0.001 0.000 0.253 106 N C -2.812 172.507 175.510 -0.319 0.000 1.530 106 N CA -1.387 51.514 53.050 -0.248 0.000 0.772 106 N CB 1.564 39.989 38.487 -0.103 0.000 1.220 106 N HN 0.351 nan 8.380 nan 0.000 0.508 107 P HA 0.042 nan 4.420 nan 0.000 0.220 107 P C 1.091 178.211 177.300 -0.299 0.000 1.148 107 P CA 0.664 63.522 63.100 -0.405 0.000 0.803 107 P CB 0.486 31.897 31.700 -0.482 0.000 0.782 108 I N -2.074 118.339 120.570 -0.262 0.000 4.032 108 I HA 0.189 4.360 4.170 0.001 0.000 0.313 108 I C 2.044 178.155 176.117 -0.010 0.000 1.272 108 I CA 0.294 61.497 61.300 -0.163 0.000 1.307 108 I CB -1.614 36.263 38.000 -0.205 0.000 1.155 108 I HN -0.157 nan 8.210 nan 0.000 0.431 109 A N 2.009 124.795 122.820 -0.057 0.000 1.902 109 A HA -0.209 4.112 4.320 0.001 0.000 0.217 109 A C 2.228 179.814 177.584 0.002 0.000 1.181 109 A CA 1.901 53.931 52.037 -0.012 0.000 0.623 109 A CB -0.616 18.359 19.000 -0.042 0.000 0.818 109 A HN 0.615 nan 8.150 nan 0.000 0.443 110 E N 0.452 120.622 120.200 -0.049 0.000 2.038 110 E HA -0.269 4.081 4.350 0.001 0.000 0.195 110 E C 1.706 178.258 176.600 -0.080 0.000 1.000 110 E CA 1.488 57.853 56.400 -0.057 0.000 0.803 110 E CB -0.520 29.135 29.700 -0.075 0.000 0.750 110 E HN 0.557 nan 8.360 nan 0.000 0.448 111 K N -0.162 120.160 120.400 -0.129 0.000 2.366 111 K HA -0.134 4.186 4.320 0.001 0.000 0.202 111 K C 1.083 177.427 176.600 -0.426 0.000 1.045 111 K CA 1.253 57.381 56.287 -0.265 0.000 0.934 111 K CB -0.193 32.112 32.500 -0.325 0.000 0.746 111 K HN 0.423 nan 8.250 nan 0.000 0.470 112 H N -0.339 118.693 119.070 -0.064 0.000 2.475 112 H HA 0.148 4.705 4.556 0.001 0.000 0.276 112 H C -0.530 174.773 175.328 -0.040 0.000 1.126 112 H CA -0.276 55.742 56.048 -0.050 0.000 1.023 112 H CB 0.327 30.057 29.762 -0.053 0.000 1.669 112 H HN -0.148 nan 8.280 nan 0.000 0.573 113 V N 2.566 122.488 119.914 0.012 0.000 2.508 113 V HA -0.012 4.108 4.120 0.001 0.000 0.281 113 V C 0.800 176.895 176.094 0.001 0.000 1.041 113 V CA 0.054 62.358 62.300 0.006 0.000 1.016 113 V CB 0.761 32.576 31.823 -0.013 0.000 0.984 113 V HN 0.659 nan 8.190 nan 0.000 0.478 114 N N 2.235 120.940 118.700 0.009 0.000 2.994 114 N HA -0.131 4.610 4.740 0.001 0.000 0.221 114 N C 0.338 175.857 175.510 0.015 0.000 0.900 114 N CA 1.297 54.350 53.050 0.006 0.000 1.008 114 N CB -1.133 37.351 38.487 -0.004 0.000 1.053 114 N HN 0.863 nan 8.380 nan 0.000 0.580 115 G N -0.700 108.120 108.800 0.034 0.000 3.175 115 G HA2 0.747 4.708 3.960 0.001 0.000 0.255 115 G HA3 0.747 4.708 3.960 0.001 0.000 0.255 115 G C -0.239 174.694 174.900 0.054 0.000 1.352 115 G CA 0.484 45.616 45.100 0.054 0.000 1.037 115 G HN 0.308 nan 8.290 nan 0.000 0.556 116 T N -2.929 111.654 114.554 0.049 0.000 2.907 116 T HA 0.778 5.128 4.350 0.001 0.000 0.290 116 T C -0.488 174.167 174.700 -0.076 0.000 1.066 116 T CA -0.753 61.345 62.100 -0.003 0.000 1.012 116 T CB 1.948 70.807 68.868 -0.014 0.000 1.184 116 T HN 0.403 nan 8.240 nan 0.000 0.522 117 M N 2.006 121.538 119.600 -0.114 0.000 2.324 117 M HA 0.382 4.863 4.480 0.001 0.000 0.288 117 M C -0.149 176.078 176.300 -0.122 0.000 1.097 117 M CA -0.790 54.393 55.300 -0.196 0.000 0.928 117 M CB 2.869 35.330 32.600 -0.233 0.000 1.648 117 M HN 1.035 nan 8.290 nan 0.000 0.460 118 T N -0.545 113.944 114.554 -0.108 0.000 2.868 118 T HA 0.380 4.730 4.350 0.001 0.000 0.292 118 T C 1.267 175.924 174.700 -0.072 0.000 1.028 118 T CA -0.785 61.273 62.100 -0.069 0.000 1.059 118 T CB 0.874 69.721 68.868 -0.036 0.000 0.991 118 T HN 0.656 nan 8.240 nan 0.000 0.531 119 L N 1.192 122.370 121.223 -0.075 0.000 2.043 119 L HA -0.167 4.173 4.340 0.001 0.000 0.212 119 L C 3.192 180.046 176.870 -0.026 0.000 1.075 119 L CA 1.890 56.676 54.840 -0.090 0.000 0.752 119 L CB -1.176 40.796 42.059 -0.144 0.000 0.891 119 L HN 0.968 nan 8.230 nan 0.000 0.432 120 A N 0.052 122.902 122.820 0.050 0.000 1.883 120 A HA -0.245 4.075 4.320 0.001 0.000 0.217 120 A C 2.131 179.784 177.584 0.114 0.000 1.186 120 A CA 1.922 54.078 52.037 0.199 0.000 0.624 120 A CB -0.522 18.604 19.000 0.210 0.000 0.822 120 A HN 0.506 nan 8.150 nan 0.000 0.444 121 E N -0.188 120.022 120.200 0.017 0.000 2.153 121 E HA -0.135 4.215 4.350 0.001 0.000 0.194 121 E C 1.933 178.454 176.600 -0.132 0.000 0.988 121 E CA 1.018 57.389 56.400 -0.048 0.000 0.811 121 E CB -0.307 29.327 29.700 -0.110 0.000 0.746 121 E HN 0.643 nan 8.360 nan 0.000 0.466 122 L N 0.381 121.519 121.223 -0.141 0.000 2.027 122 L HA -0.102 4.239 4.340 0.001 0.000 0.206 122 L C 2.633 179.350 176.870 -0.254 0.000 1.074 122 L CA 1.223 55.968 54.840 -0.159 0.000 0.745 122 L CB -0.783 41.205 42.059 -0.118 0.000 0.898 122 L HN 0.236 nan 8.230 nan 0.000 0.433 123 G N -0.268 108.310 108.800 -0.369 0.000 2.446 123 G HA2 -0.289 3.672 3.960 0.001 0.000 0.217 123 G HA3 -0.289 3.672 3.960 0.001 0.000 0.217 123 G C 1.768 175.997 174.900 -1.117 0.000 1.168 123 G CA 0.940 45.577 45.100 -0.772 0.000 0.771 123 G HN 0.472 nan 8.290 nan 0.000 0.551 124 A N 1.234 123.442 122.820 -1.021 0.000 1.858 124 A HA 0.222 4.543 4.320 0.001 0.000 0.216 124 A C 2.865 180.285 177.584 -0.273 0.000 1.190 124 A CA 2.552 54.128 52.037 -0.768 0.000 0.617 124 A CB -0.979 17.931 19.000 -0.150 0.000 0.827 124 A HN 0.892 nan 8.150 nan 0.000 0.443 125 A N -0.231 122.508 122.820 -0.134 0.000 1.902 125 A HA 0.133 4.454 4.320 0.001 0.000 0.217 125 A C 2.514 180.110 177.584 0.019 0.000 1.181 125 A CA 2.246 54.300 52.037 0.027 0.000 0.623 125 A CB -1.061 17.899 19.000 -0.066 0.000 0.818 125 A HN 1.124 nan 8.150 nan 0.000 0.443 126 A N -0.515 122.245 122.820 -0.100 0.000 1.902 126 A HA -0.019 4.302 4.320 0.001 0.000 0.217 126 A C 2.164 179.726 177.584 -0.036 0.000 1.181 126 A CA 1.613 53.614 52.037 -0.060 0.000 0.623 126 A CB -0.463 18.476 19.000 -0.102 0.000 0.818 126 A HN 0.483 nan 8.150 nan 0.000 0.443 127 L N -1.698 119.452 121.223 -0.121 0.000 2.168 127 L HA -0.063 4.278 4.340 0.001 0.000 0.203 127 L C 2.631 179.486 176.870 -0.026 0.000 1.078 127 L CA 0.858 55.664 54.840 -0.056 0.000 0.780 127 L CB -0.491 41.522 42.059 -0.076 0.000 0.939 127 L HN 0.406 nan 8.230 nan 0.000 0.451 128 Q N -1.156 118.604 119.800 -0.068 0.000 2.389 128 Q HA -0.049 4.292 4.340 0.001 0.000 0.204 128 Q C 0.743 176.498 176.000 -0.408 0.000 0.944 128 Q CA 1.046 56.736 55.803 -0.188 0.000 0.908 128 Q CB 0.393 29.002 28.738 -0.215 0.000 1.002 128 Q HN 0.531 nan 8.270 nan 0.000 0.493 129 Y N -1.679 118.638 120.300 0.030 0.000 2.610 129 Y HA 0.204 4.755 4.550 0.001 0.000 0.254 129 Y C 0.477 176.470 175.900 0.156 0.000 1.110 129 Y CA -0.289 57.855 58.100 0.073 0.000 1.238 129 Y CB 1.192 39.651 38.460 -0.003 0.000 1.322 129 Y HN -0.191 nan 8.280 nan 0.000 0.547 130 S N 2.284 118.114 115.700 0.218 0.000 3.608 130 S HA -0.223 4.248 4.470 0.001 0.000 0.382 130 S C -0.324 174.437 174.600 0.268 0.000 0.945 130 S CA 0.529 58.857 58.200 0.213 0.000 1.256 130 S CB -1.220 62.112 63.200 0.220 0.000 0.913 130 S HN 0.529 nan 8.310 nan 0.000 0.518 131 D N 1.111 121.582 120.400 0.118 0.000 2.343 131 D HA 0.163 4.804 4.640 0.001 0.000 0.255 131 D C 1.314 177.645 176.300 0.052 0.000 1.187 131 D CA -0.356 53.645 54.000 0.002 0.000 0.875 131 D CB 0.439 41.197 40.800 -0.070 0.000 1.136 131 D HN 0.443 nan 8.370 nan 0.000 0.469 132 N N 2.218 120.975 118.700 0.095 0.000 2.188 132 N HA -0.115 4.626 4.740 0.001 0.000 0.184 132 N C 1.523 177.058 175.510 0.042 0.000 1.018 132 N CA 1.007 54.112 53.050 0.091 0.000 0.858 132 N CB -0.091 38.472 38.487 0.127 0.000 0.989 132 N HN 0.461 nan 8.380 nan 0.000 0.426 133 T N 1.183 115.746 114.554 0.015 0.000 2.746 133 T HA -0.069 4.282 4.350 0.001 0.000 0.267 133 T C 2.008 176.705 174.700 -0.005 0.000 1.039 133 T CA 1.346 63.447 62.100 0.002 0.000 1.142 133 T CB -0.350 68.509 68.868 -0.015 0.000 0.866 133 T HN 0.317 nan 8.240 nan 0.000 0.444 134 A N 1.807 124.615 122.820 -0.020 0.000 1.892 134 A HA -0.170 4.150 4.320 0.001 0.000 0.218 134 A C 2.282 179.856 177.584 -0.017 0.000 1.188 134 A CA 2.264 54.280 52.037 -0.035 0.000 0.631 134 A CB -0.785 18.180 19.000 -0.057 0.000 0.822 134 A HN 0.455 nan 8.150 nan 0.000 0.447 135 M N 0.727 120.330 119.600 0.005 0.000 2.108 135 M HA -0.157 4.324 4.480 0.001 0.000 0.261 135 M C 1.399 177.719 176.300 0.033 0.000 1.066 135 M CA 2.171 57.486 55.300 0.024 0.000 1.107 135 M CB -0.864 31.765 32.600 0.047 0.000 1.356 135 M HN 0.427 nan 8.290 nan 0.000 0.406 136 N N 0.336 119.055 118.700 0.031 0.000 2.120 136 N HA -0.144 4.597 4.740 0.001 0.000 0.188 136 N C 1.614 177.144 175.510 0.033 0.000 1.024 136 N CA 1.250 54.320 53.050 0.033 0.000 0.852 136 N CB -0.452 38.053 38.487 0.029 0.000 1.003 136 N HN 0.377 nan 8.380 nan 0.000 0.424 137 K N 1.378 121.792 120.400 0.023 0.000 2.032 137 K HA -0.046 4.275 4.320 0.001 0.000 0.209 137 K C 2.240 178.874 176.600 0.056 0.000 1.048 137 K CA 0.648 56.951 56.287 0.027 0.000 0.927 137 K CB -0.785 31.715 32.500 -0.000 0.000 0.712 137 K HN 0.254 nan 8.250 nan 0.000 0.441 138 L N 0.527 121.777 121.223 0.044 0.000 2.042 138 L HA -0.183 4.158 4.340 0.001 0.000 0.210 138 L C 2.490 179.416 176.870 0.094 0.000 1.076 138 L CA 1.173 56.058 54.840 0.076 0.000 0.749 138 L CB -0.512 41.570 42.059 0.037 0.000 0.893 138 L HN 0.116 nan 8.230 nan 0.000 0.432 139 I N -0.245 120.363 120.570 0.064 0.000 2.252 139 I HA -0.244 3.927 4.170 0.001 0.000 0.245 139 I C 2.858 178.998 176.117 0.039 0.000 1.102 139 I CA 0.975 62.306 61.300 0.053 0.000 1.385 139 I CB -0.527 37.506 38.000 0.054 0.000 1.064 139 I HN 0.184 nan 8.210 nan 0.000 0.414 140 A N 0.910 123.760 122.820 0.050 0.000 1.849 140 A HA -0.363 3.958 4.320 0.001 0.000 0.217 140 A C 2.250 179.862 177.584 0.047 0.000 1.202 140 A CA 2.543 54.606 52.037 0.044 0.000 0.629 140 A CB -1.305 17.725 19.000 0.049 0.000 0.834 140 A HN 0.595 nan 8.150 nan 0.000 0.447 141 H N 0.092 119.162 119.070 -0.001 0.000 2.394 141 H HA -0.092 4.465 4.556 0.001 0.000 0.297 141 H C 1.523 176.848 175.328 -0.005 0.000 1.113 141 H CA 2.098 58.144 56.048 -0.004 0.000 1.277 141 H CB -0.383 29.373 29.762 -0.010 0.000 1.370 141 H HN 0.379 nan 8.280 nan 0.000 0.506 142 L N -1.014 120.050 121.223 -0.265 0.000 2.395 142 L HA 0.115 4.455 4.340 0.001 0.000 0.218 142 L C 1.663 178.432 176.870 -0.168 0.000 1.130 142 L CA 0.680 55.344 54.840 -0.293 0.000 0.826 142 L CB -0.096 41.896 42.059 -0.112 0.000 0.941 142 L HN 0.696 nan 8.230 nan 0.000 0.451 143 G N -0.292 108.448 108.800 -0.101 0.000 2.131 143 G HA2 0.053 4.013 3.960 0.001 0.000 0.201 143 G HA3 0.053 4.013 3.960 0.001 0.000 0.201 143 G C 0.459 175.350 174.900 -0.015 0.000 1.000 143 G CA -0.131 44.937 45.100 -0.053 0.000 0.680 143 G HN 0.815 nan 8.290 nan 0.000 0.514 144 G N -1.488 107.311 108.800 -0.001 0.000 2.629 144 G HA2 0.291 4.252 3.960 0.001 0.000 0.686 144 G HA3 0.291 4.252 3.960 0.001 0.000 0.686 144 G C -1.028 173.898 174.900 0.042 0.000 1.232 144 G CA 0.101 45.214 45.100 0.021 0.000 0.803 144 G HN 0.530 nan 8.290 nan 0.000 0.638 145 P HA -0.095 nan 4.420 nan 0.000 0.216 145 P C 1.657 179.018 177.300 0.101 0.000 1.150 145 P CA 1.906 65.056 63.100 0.083 0.000 0.843 145 P CB -0.049 31.687 31.700 0.061 0.000 0.787 146 D N -0.069 120.374 120.400 0.072 0.000 2.190 146 D HA -0.211 4.430 4.640 0.001 0.000 0.200 146 D C 1.288 177.643 176.300 0.092 0.000 0.992 146 D CA 1.322 55.367 54.000 0.075 0.000 0.854 146 D CB -0.504 40.325 40.800 0.048 0.000 0.936 146 D HN 0.150 nan 8.370 nan 0.000 0.462 147 K N 0.863 121.310 120.400 0.079 0.000 2.062 147 K HA 0.008 4.329 4.320 0.001 0.000 0.205 147 K C 2.568 179.248 176.600 0.134 0.000 1.051 147 K CA 0.364 56.697 56.287 0.077 0.000 0.941 147 K CB -0.929 31.586 32.500 0.025 0.000 0.719 147 K HN 0.204 nan 8.250 nan 0.000 0.440 148 V N 1.862 121.873 119.914 0.162 0.000 2.343 148 V HA -0.221 3.899 4.120 0.001 0.000 0.247 148 V C 2.237 178.502 176.094 0.284 0.000 1.051 148 V CA 2.181 64.623 62.300 0.237 0.000 1.036 148 V CB -1.004 30.985 31.823 0.278 0.000 0.654 148 V HN 0.334 nan 8.190 nan 0.000 0.451 149 T N 0.500 115.237 114.554 0.305 0.000 2.708 149 T HA -0.162 4.188 4.350 0.001 0.000 0.266 149 T C 2.111 176.921 174.700 0.183 0.000 1.037 149 T CA 1.671 63.961 62.100 0.317 0.000 1.146 149 T CB -0.459 68.544 68.868 0.225 0.000 0.865 149 T HN 0.582 nan 8.240 nan 0.000 0.435 150 A N 1.351 124.261 122.820 0.151 0.000 1.908 150 A HA -0.079 4.242 4.320 0.001 0.000 0.218 150 A C 2.017 179.678 177.584 0.130 0.000 1.181 150 A CA 1.550 53.656 52.037 0.116 0.000 0.627 150 A CB -1.026 18.035 19.000 0.103 0.000 0.818 150 A HN 0.481 nan 8.150 nan 0.000 0.445 151 F N 1.193 121.144 119.950 0.002 0.000 2.161 151 F HA -0.085 4.442 4.527 0.001 0.000 0.300 151 F C 2.414 178.177 175.800 -0.062 0.000 1.089 151 F CA 0.913 58.897 58.000 -0.028 0.000 1.282 151 F CB -0.644 38.333 39.000 -0.038 0.000 1.010 151 F HN 0.250 nan 8.300 nan 0.000 0.485 152 A N 1.080 123.749 122.820 -0.251 0.000 1.873 152 A HA -0.143 4.178 4.320 0.001 0.000 0.215 152 A C 2.370 179.822 177.584 -0.221 0.000 1.186 152 A CA 1.352 53.154 52.037 -0.392 0.000 0.616 152 A CB -0.602 18.221 19.000 -0.294 0.000 0.823 152 A HN 0.310 nan 8.150 nan 0.000 0.442 153 R N 0.630 121.087 120.500 -0.072 0.000 2.091 153 R HA -0.132 4.208 4.340 0.001 0.000 0.238 153 R C 2.553 178.812 176.300 -0.067 0.000 1.136 153 R CA 1.775 57.854 56.100 -0.034 0.000 0.959 153 R CB -1.322 28.988 30.300 0.016 0.000 0.856 153 R HN 0.736 nan 8.270 nan 0.000 0.437 154 S N 0.657 116.310 115.700 -0.078 0.000 2.442 154 S HA -0.038 4.433 4.470 0.001 0.000 0.236 154 S C 1.831 176.350 174.600 -0.135 0.000 1.007 154 S CA 0.736 58.898 58.200 -0.063 0.000 0.965 154 S CB -0.269 62.939 63.200 0.013 0.000 0.773 154 S HN 0.274 nan 8.310 nan 0.000 0.504 155 L N 1.046 122.110 121.223 -0.264 0.000 2.629 155 L HA 0.334 4.674 4.340 0.001 0.000 0.230 155 L C 1.789 178.561 176.870 -0.164 0.000 1.151 155 L CA 0.272 54.948 54.840 -0.273 0.000 0.924 155 L CB -0.773 40.999 42.059 -0.477 0.000 1.137 155 L HN 0.602 nan 8.230 nan 0.000 0.457 156 G N 0.174 108.907 108.800 -0.112 0.000 2.162 156 G HA2 -0.298 3.663 3.960 0.001 0.000 0.260 156 G HA3 -0.298 3.663 3.960 0.001 0.000 0.260 156 G C 0.158 175.026 174.900 -0.054 0.000 0.976 156 G CA 0.296 45.356 45.100 -0.066 0.000 0.655 156 G HN 0.448 nan 8.290 nan 0.000 0.533 157 D N 1.166 121.522 120.400 -0.074 0.000 2.365 157 D HA 0.298 4.939 4.640 0.001 0.000 0.237 157 D C 1.494 177.806 176.300 0.021 0.000 1.190 157 D CA 0.165 54.148 54.000 -0.028 0.000 0.867 157 D CB 0.402 41.168 40.800 -0.056 0.000 1.050 157 D HN 0.659 nan 8.370 nan 0.000 0.491 158 E N 1.364 121.585 120.200 0.035 0.000 2.474 158 E HA 0.021 4.372 4.350 0.001 0.000 0.195 158 E C 0.489 177.131 176.600 0.070 0.000 1.039 158 E CA 0.026 56.454 56.400 0.047 0.000 0.881 158 E CB 0.354 30.071 29.700 0.027 0.000 0.970 158 E HN 0.205 nan 8.360 nan 0.000 0.486 159 T N 0.676 115.287 114.554 0.096 0.000 2.988 159 T HA 0.055 4.406 4.350 0.001 0.000 0.240 159 T C 0.262 175.045 174.700 0.138 0.000 1.014 159 T CA -0.229 61.932 62.100 0.102 0.000 1.155 159 T CB -0.332 68.597 68.868 0.103 0.000 0.872 159 T HN 0.259 nan 8.240 nan 0.000 0.440 160 F N 4.726 124.696 119.950 0.034 0.000 2.635 160 F HA 0.098 4.626 4.527 0.002 0.000 0.379 160 F C 0.579 176.402 175.800 0.038 0.000 1.094 160 F CA -0.145 57.882 58.000 0.045 0.000 1.300 160 F CB 0.402 39.425 39.000 0.038 0.000 1.035 160 F HN 0.099 nan 8.300 nan 0.000 0.581 161 R N 6.256 126.396 120.500 -0.600 0.000 2.515 161 R HA 0.595 4.935 4.340 0.001 0.000 0.278 161 R C -2.515 173.469 176.300 -0.525 0.000 1.107 161 R CA -1.160 54.739 56.100 -0.335 0.000 0.945 161 R CB 1.128 31.350 30.300 -0.130 0.000 1.219 161 R HN 0.668 nan 8.270 nan 0.000 0.434 162 L N 2.946 124.029 121.223 -0.233 0.000 2.296 162 L HA 0.472 4.813 4.340 0.001 0.000 0.286 162 L C -0.432 176.423 176.870 -0.024 0.000 1.023 162 L CA 0.142 54.915 54.840 -0.111 0.000 0.812 162 L CB 1.669 43.801 42.059 0.122 0.000 1.223 162 L HN 0.848 nan 8.230 nan 0.000 0.421 163 D N 2.878 123.256 120.400 -0.038 0.000 2.531 163 D HA 0.167 4.808 4.640 0.001 0.000 0.263 163 D C 0.300 176.600 176.300 -0.001 0.000 1.057 163 D CA 0.270 54.260 54.000 -0.016 0.000 0.909 163 D CB 0.935 41.715 40.800 -0.033 0.000 1.236 163 D HN 0.408 nan 8.370 nan 0.000 0.494 164 R N 0.267 120.766 120.500 -0.002 0.000 2.960 164 R HA 0.510 4.850 4.340 0.001 0.000 0.249 164 R C 0.205 176.517 176.300 0.021 0.000 1.192 164 R CA -0.550 55.555 56.100 0.009 0.000 1.035 164 R CB 1.026 31.328 30.300 0.003 0.000 1.234 164 R HN -0.055 nan 8.270 nan 0.000 0.493 165 T N -2.188 112.381 114.554 0.024 0.000 2.893 165 T HA 0.749 5.100 4.350 0.001 0.000 0.279 165 T C 0.045 174.764 174.700 0.032 0.000 0.991 165 T CA -0.909 61.210 62.100 0.033 0.000 0.950 165 T CB 1.113 70.000 68.868 0.031 0.000 1.223 165 T HN 0.557 nan 8.240 nan 0.000 0.585 166 A N 1.794 124.637 122.820 0.039 0.000 2.354 166 A HA 0.579 4.899 4.320 0.001 0.000 0.269 166 A C -1.461 176.146 177.584 0.038 0.000 1.109 166 A CA -1.592 50.471 52.037 0.044 0.000 0.800 166 A CB 0.075 19.109 19.000 0.057 0.000 1.045 166 A HN 0.780 nan 8.150 nan 0.000 0.489 167 P HA 0.015 nan 4.420 nan 0.000 0.267 167 P C 1.126 178.440 177.300 0.023 0.000 1.289 167 P CA 0.842 63.963 63.100 0.035 0.000 0.866 167 P CB 0.084 31.807 31.700 0.038 0.000 1.309 168 T N -0.192 114.373 114.554 0.019 0.000 2.897 168 T HA -0.183 4.167 4.350 0.001 0.000 0.271 168 T C 1.724 176.430 174.700 0.009 0.000 1.084 168 T CA 1.324 63.432 62.100 0.013 0.000 1.123 168 T CB -1.410 67.465 68.868 0.011 0.000 0.865 168 T HN 0.079 nan 8.240 nan 0.000 0.496 169 L N -0.168 121.061 121.223 0.009 0.000 2.549 169 L HA 0.275 4.616 4.340 0.001 0.000 0.229 169 L C 1.281 178.147 176.870 -0.007 0.000 1.158 169 L CA 1.028 55.865 54.840 -0.003 0.000 0.842 169 L CB -1.072 40.989 42.059 0.002 0.000 0.952 169 L HN 0.107 nan 8.230 nan 0.000 0.452 170 N N 0.004 118.706 118.700 0.004 0.000 2.251 170 N HA 0.030 4.771 4.740 0.001 0.000 0.217 170 N C 1.342 176.864 175.510 0.019 0.000 1.124 170 N CA 0.873 53.926 53.050 0.005 0.000 0.843 170 N CB 0.188 38.679 38.487 0.007 0.000 1.024 170 N HN 0.640 nan 8.380 nan 0.000 0.501 171 T N -1.677 112.893 114.554 0.027 0.000 2.821 171 T HA 0.001 4.352 4.350 0.001 0.000 0.267 171 T C 1.305 176.083 174.700 0.130 0.000 1.046 171 T CA 0.899 63.037 62.100 0.064 0.000 1.139 171 T CB -0.170 68.731 68.868 0.055 0.000 0.871 171 T HN 0.200 nan 8.240 nan 0.000 0.454 172 A N 0.974 123.829 122.820 0.058 0.000 2.783 172 A HA -0.129 4.192 4.320 0.001 0.000 0.292 172 A C 0.345 177.900 177.584 -0.049 0.000 1.495 172 A CA 0.603 52.654 52.037 0.024 0.000 0.787 172 A CB -2.756 16.282 19.000 0.064 0.000 1.017 172 A HN 0.749 nan 8.150 nan 0.000 0.516 173 I N 0.493 121.016 120.570 -0.078 0.000 2.587 173 I HA 0.159 4.329 4.170 0.001 0.000 0.284 173 I C -1.681 174.180 176.117 -0.428 0.000 1.134 173 I CA -1.678 59.438 61.300 -0.306 0.000 1.410 173 I CB 0.389 38.346 38.000 -0.071 0.000 1.392 173 I HN 0.127 nan 8.210 nan 0.000 0.545 174 P HA -0.066 nan 4.420 nan 0.000 0.261 174 P C 0.894 178.025 177.300 -0.281 0.000 1.165 174 P CA 0.853 63.684 63.100 -0.449 0.000 0.759 174 P CB 0.437 31.857 31.700 -0.468 0.000 0.772 175 G N 1.970 110.629 108.800 -0.235 0.000 2.189 175 G HA2 -0.263 3.698 3.960 0.001 0.000 0.267 175 G HA3 -0.263 3.698 3.960 0.001 0.000 0.267 175 G C 0.176 174.993 174.900 -0.139 0.000 0.975 175 G CA 0.160 45.157 45.100 -0.172 0.000 0.644 175 G HN 0.656 nan 8.290 nan 0.000 0.537 176 D N 0.754 121.066 120.400 -0.147 0.000 2.336 176 D HA 0.443 5.083 4.640 0.001 0.000 0.249 176 D C -0.263 175.977 176.300 -0.100 0.000 1.213 176 D CA -2.024 51.911 54.000 -0.109 0.000 0.870 176 D CB 1.195 41.934 40.800 -0.102 0.000 1.076 176 D HN 0.141 nan 8.370 nan 0.000 0.483 177 P HA -0.076 nan 4.420 nan 0.000 0.218 177 P C -0.011 177.242 177.300 -0.078 0.000 1.148 177 P CA 0.660 63.716 63.100 -0.074 0.000 0.822 177 P CB 0.177 31.843 31.700 -0.057 0.000 0.784 178 R N 1.530 121.986 120.500 -0.073 0.000 2.585 178 R HA -0.018 4.323 4.340 0.001 0.000 0.275 178 R C 0.078 176.317 176.300 -0.100 0.000 1.018 178 R CA 0.346 56.401 56.100 -0.076 0.000 1.072 178 R CB -0.617 29.650 30.300 -0.055 0.000 0.953 178 R HN 0.205 nan 8.270 nan 0.000 0.419 179 D N 0.761 121.081 120.400 -0.133 0.000 2.697 179 D HA -0.163 4.478 4.640 0.001 0.000 0.235 179 D C -0.056 176.124 176.300 -0.200 0.000 1.167 179 D CA 1.755 55.644 54.000 -0.187 0.000 0.656 179 D CB -0.881 39.847 40.800 -0.119 0.000 1.025 179 D HN 0.762 nan 8.370 nan 0.000 0.419 180 T N -3.798 110.632 114.554 -0.207 0.000 2.888 180 T HA 0.799 5.149 4.350 0.001 0.000 0.288 180 T C 0.035 174.667 174.700 -0.113 0.000 1.063 180 T CA -0.396 61.626 62.100 -0.131 0.000 1.010 180 T CB 3.666 72.491 68.868 -0.073 0.000 1.214 180 T HN 0.095 nan 8.240 nan 0.000 0.533 181 T N -0.194 114.388 114.554 0.048 0.000 2.658 181 T HA 0.636 4.987 4.350 0.001 0.000 0.305 181 T C -1.449 173.408 174.700 0.262 0.000 1.551 181 T CA -0.120 62.064 62.100 0.141 0.000 0.985 181 T CB 1.135 70.131 68.868 0.212 0.000 1.731 181 T HN 1.326 nan 8.240 nan 0.000 0.486 182 T N 0.376 115.073 114.554 0.239 0.000 2.888 182 T HA 0.611 4.962 4.350 0.001 0.000 0.284 182 T C -2.208 172.582 174.700 0.150 0.000 1.017 182 T CA -1.794 60.457 62.100 0.251 0.000 1.022 182 T CB 1.488 70.453 68.868 0.162 0.000 1.013 182 T HN 0.269 nan 8.240 nan 0.000 0.465 183 P HA -0.111 nan 4.420 nan 0.000 0.216 183 P C 1.632 178.859 177.300 -0.122 0.000 1.153 183 P CA 0.440 63.406 63.100 -0.223 0.000 0.858 183 P CB 0.023 31.567 31.700 -0.260 0.000 0.789 184 L N -0.270 120.932 121.223 -0.035 0.000 1.994 184 L HA -0.092 4.248 4.340 0.001 0.000 0.208 184 L C 2.268 179.131 176.870 -0.012 0.000 1.071 184 L CA 2.238 57.063 54.840 -0.025 0.000 0.745 184 L CB -1.646 40.413 42.059 0.000 0.000 0.892 184 L HN -0.111 nan 8.230 nan 0.000 0.431 185 A N -0.742 122.094 122.820 0.026 0.000 1.917 185 A HA -0.301 4.019 4.320 0.001 0.000 0.219 185 A C 2.347 179.957 177.584 0.044 0.000 1.182 185 A CA 2.539 54.603 52.037 0.045 0.000 0.633 185 A CB -0.792 18.262 19.000 0.089 0.000 0.819 185 A HN 0.577 nan 8.150 nan 0.000 0.448 186 M N 0.011 119.643 119.600 0.054 0.000 2.132 186 M HA 0.036 4.517 4.480 0.001 0.000 0.263 186 M C 2.168 178.455 176.300 -0.021 0.000 1.065 186 M CA 1.529 56.861 55.300 0.055 0.000 1.122 186 M CB -0.789 31.851 32.600 0.067 0.000 1.365 186 M HN 0.388 nan 8.290 nan 0.000 0.411 187 A N -0.367 122.412 122.820 -0.069 0.000 1.883 187 A HA -0.251 4.070 4.320 0.001 0.000 0.217 187 A C 2.052 179.596 177.584 -0.066 0.000 1.186 187 A CA 2.023 54.007 52.037 -0.088 0.000 0.624 187 A CB -0.861 18.076 19.000 -0.106 0.000 0.822 187 A HN 0.698 nan 8.150 nan 0.000 0.444 188 Q N -1.039 118.732 119.800 -0.048 0.000 2.061 188 Q HA -0.147 4.193 4.340 0.001 0.000 0.204 188 Q C 2.240 178.212 176.000 -0.047 0.000 0.984 188 Q CA 2.006 57.782 55.803 -0.044 0.000 0.846 188 Q CB -0.533 28.186 28.738 -0.031 0.000 0.902 188 Q HN 0.654 nan 8.270 nan 0.000 0.421 189 T N 1.570 116.099 114.554 -0.042 0.000 2.708 189 T HA -0.130 4.221 4.350 0.001 0.000 0.266 189 T C 1.774 176.446 174.700 -0.047 0.000 1.037 189 T CA 0.956 63.021 62.100 -0.059 0.000 1.146 189 T CB -0.301 68.523 68.868 -0.073 0.000 0.865 189 T HN 0.104 nan 8.240 nan 0.000 0.435 190 L N 1.738 122.943 121.223 -0.031 0.000 2.043 190 L HA -0.082 4.258 4.340 0.001 0.000 0.212 190 L C 2.336 179.187 176.870 -0.032 0.000 1.075 190 L CA 1.896 56.724 54.840 -0.019 0.000 0.752 190 L CB -0.615 41.428 42.059 -0.026 0.000 0.891 190 L HN 0.125 nan 8.230 nan 0.000 0.432 191 K N -0.569 119.797 120.400 -0.056 0.000 1.991 191 K HA -0.233 4.088 4.320 0.001 0.000 0.212 191 K C 1.893 178.470 176.600 -0.037 0.000 1.049 191 K CA 1.919 58.168 56.287 -0.064 0.000 0.932 191 K CB -0.272 32.183 32.500 -0.074 0.000 0.717 191 K HN 0.463 nan 8.250 nan 0.000 0.441 192 N N 1.164 119.842 118.700 -0.037 0.000 2.137 192 N HA -0.203 4.537 4.740 0.001 0.000 0.190 192 N C 2.016 177.520 175.510 -0.010 0.000 1.017 192 N CA 1.357 54.389 53.050 -0.029 0.000 0.859 192 N CB -0.345 38.114 38.487 -0.047 0.000 1.002 192 N HN 0.282 nan 8.380 nan 0.000 0.428 193 L N 0.494 121.715 121.223 -0.003 0.000 2.072 193 L HA -0.087 4.253 4.340 0.001 0.000 0.205 193 L C 2.483 179.385 176.870 0.053 0.000 1.079 193 L CA 1.530 56.390 54.840 0.034 0.000 0.752 193 L CB -0.568 41.521 42.059 0.050 0.000 0.906 193 L HN 0.347 nan 8.230 nan 0.000 0.436 194 T N -3.776 110.808 114.554 0.049 0.000 3.040 194 T HA 0.131 4.482 4.350 0.001 0.000 0.252 194 T C 1.347 176.099 174.700 0.087 0.000 1.064 194 T CA 0.241 62.392 62.100 0.085 0.000 1.110 194 T CB 0.199 69.127 68.868 0.101 0.000 0.921 194 T HN 0.224 nan 8.240 nan 0.000 0.480 195 L N -0.046 121.200 121.223 0.038 0.000 3.217 195 L HA 0.549 4.890 4.340 0.001 0.000 0.288 195 L C 1.190 178.069 176.870 0.014 0.000 1.202 195 L CA -0.468 54.393 54.840 0.035 0.000 1.027 195 L CB 0.731 42.787 42.059 -0.004 0.000 1.427 195 L HN 0.393 nan 8.230 nan 0.000 0.600 196 G N 0.008 108.812 108.800 0.008 0.000 3.212 196 G HA2 0.286 4.247 3.960 0.001 0.000 0.188 196 G HA3 0.286 4.247 3.960 0.001 0.000 0.188 196 G C 0.205 175.107 174.900 0.003 0.000 1.254 196 G CA -0.327 44.773 45.100 -0.001 0.000 0.957 196 G HN -0.025 nan 8.290 nan 0.000 0.596 197 K N 0.225 120.623 120.400 -0.003 0.000 2.487 197 K HA 0.241 4.562 4.320 0.001 0.000 0.192 197 K C 2.235 178.837 176.600 0.004 0.000 1.027 197 K CA 0.610 56.896 56.287 -0.001 0.000 1.054 197 K CB 0.333 32.829 32.500 -0.006 0.000 0.824 197 K HN 0.316 nan 8.250 nan 0.000 0.510 198 A N 1.647 124.468 122.820 0.002 0.000 1.851 198 A HA -0.062 4.258 4.320 0.001 0.000 0.216 198 A C 1.009 178.627 177.584 0.057 0.000 1.195 198 A CA 1.066 53.109 52.037 0.011 0.000 0.622 198 A CB -0.267 18.731 19.000 -0.004 0.000 0.831 198 A HN 0.174 nan 8.150 nan 0.000 0.444 199 L N -1.404 119.855 121.223 0.060 0.000 2.330 199 L HA 0.627 4.967 4.340 0.001 0.000 0.271 199 L C 0.429 177.321 176.870 0.036 0.000 1.013 199 L CA -0.903 53.978 54.840 0.068 0.000 0.816 199 L CB 1.714 43.819 42.059 0.077 0.000 1.287 199 L HN 0.299 nan 8.230 nan 0.000 0.435 200 A N 0.919 123.756 122.820 0.028 0.000 2.483 200 A HA 0.075 4.395 4.320 0.001 0.000 0.238 200 A C 1.132 178.715 177.584 -0.002 0.000 1.070 200 A CA -0.126 51.917 52.037 0.010 0.000 0.770 200 A CB 0.439 19.442 19.000 0.005 0.000 1.008 200 A HN 0.881 nan 8.150 nan 0.000 0.497 201 E N 1.713 121.909 120.200 -0.007 0.000 2.149 201 E HA -0.242 4.108 4.350 0.001 0.000 0.215 201 E C 1.778 178.358 176.600 -0.033 0.000 1.055 201 E CA 2.928 59.319 56.400 -0.016 0.000 0.870 201 E CB -0.788 28.902 29.700 -0.018 0.000 0.764 201 E HN 0.764 nan 8.360 nan 0.000 0.463 202 T N 0.242 114.771 114.554 -0.042 0.000 2.708 202 T HA -0.176 4.174 4.350 0.001 0.000 0.266 202 T C 1.798 176.445 174.700 -0.088 0.000 1.037 202 T CA 1.646 63.707 62.100 -0.065 0.000 1.146 202 T CB -0.332 68.499 68.868 -0.062 0.000 0.865 202 T HN 0.185 nan 8.240 nan 0.000 0.435 203 Q N 0.856 120.617 119.800 -0.065 0.000 2.030 203 Q HA -0.004 4.336 4.340 0.001 0.000 0.204 203 Q C 2.365 178.322 176.000 -0.072 0.000 0.986 203 Q CA 1.411 57.171 55.803 -0.071 0.000 0.843 203 Q CB -0.401 28.327 28.738 -0.016 0.000 0.904 203 Q HN 0.374 nan 8.270 nan 0.000 0.420 204 R N -0.032 120.452 120.500 -0.027 0.000 2.112 204 R HA -0.233 4.108 4.340 0.001 0.000 0.242 204 R C 2.054 178.333 176.300 -0.035 0.000 1.137 204 R CA 1.728 57.826 56.100 -0.003 0.000 0.944 204 R CB -0.482 29.825 30.300 0.013 0.000 0.857 204 R HN 0.325 nan 8.270 nan 0.000 0.435 205 A N 0.411 123.191 122.820 -0.066 0.000 1.940 205 A HA -0.261 4.060 4.320 0.001 0.000 0.219 205 A C 2.049 179.527 177.584 -0.178 0.000 1.176 205 A CA 1.754 53.732 52.037 -0.097 0.000 0.631 205 A CB -0.589 18.351 19.000 -0.101 0.000 0.814 205 A HN 0.496 nan 8.150 nan 0.000 0.446 206 Q N -0.467 119.176 119.800 -0.262 0.000 2.050 206 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 206 Q C 1.860 177.505 176.000 -0.592 0.000 0.980 206 Q CA 1.865 57.352 55.803 -0.526 0.000 0.840 206 Q CB -0.600 27.763 28.738 -0.626 0.000 0.898 206 Q HN 0.502 nan 8.270 nan 0.000 0.424 207 L N -0.417 120.642 121.223 -0.274 0.000 1.990 207 L HA -0.159 4.181 4.340 0.001 0.000 0.213 207 L C 2.208 179.135 176.870 0.095 0.000 1.072 207 L CA 1.837 56.698 54.840 0.035 0.000 0.755 207 L CB -1.005 41.127 42.059 0.122 0.000 0.889 207 L HN 0.195 nan 8.230 nan 0.000 0.432 208 V N -0.436 119.504 119.914 0.043 0.000 2.282 208 V HA -0.368 3.753 4.120 0.001 0.000 0.249 208 V C 2.504 178.622 176.094 0.040 0.000 1.057 208 V CA 2.351 64.707 62.300 0.094 0.000 1.032 208 V CB -1.127 30.734 31.823 0.064 0.000 0.645 208 V HN 0.619 nan 8.190 nan 0.000 0.447 209 T N -1.356 113.153 114.554 -0.075 0.000 2.684 209 T HA -0.240 4.111 4.350 0.001 0.000 0.267 209 T C 1.562 176.302 174.700 0.066 0.000 1.036 209 T CA 1.811 63.859 62.100 -0.085 0.000 1.148 209 T CB -0.341 68.400 68.868 -0.211 0.000 0.863 209 T HN 0.510 nan 8.240 nan 0.000 0.436 210 W N 1.351 122.666 121.300 0.025 0.000 2.355 210 W HA 0.092 4.753 4.660 0.001 0.000 0.309 210 W C 2.175 178.716 176.519 0.036 0.000 1.206 210 W CA 0.199 57.563 57.345 0.031 0.000 1.284 210 W CB -1.395 28.090 29.460 0.042 0.000 1.145 210 W HN 0.282 nan 8.180 nan 0.000 0.502 211 L N 0.323 121.726 121.223 0.299 0.000 2.042 211 L HA -0.242 4.098 4.340 0.001 0.000 0.210 211 L C 2.392 179.364 176.870 0.170 0.000 1.076 211 L CA 1.557 56.526 54.840 0.215 0.000 0.749 211 L CB -0.907 41.288 42.059 0.225 0.000 0.893 211 L HN -0.077 nan 8.230 nan 0.000 0.432 212 K N -0.118 120.372 120.400 0.150 0.000 2.209 212 K HA -0.091 4.230 4.320 0.001 0.000 0.204 212 K C 1.919 178.564 176.600 0.074 0.000 1.048 212 K CA 1.156 57.504 56.287 0.101 0.000 0.940 212 K CB -0.349 32.156 32.500 0.008 0.000 0.729 212 K HN 0.408 nan 8.250 nan 0.000 0.451 213 G N 1.308 110.159 108.800 0.086 0.000 2.920 213 G HA2 -0.140 3.820 3.960 0.001 0.000 0.208 213 G HA3 -0.140 3.820 3.960 0.001 0.000 0.208 213 G C 0.341 175.236 174.900 -0.008 0.000 1.159 213 G CA -0.363 44.770 45.100 0.055 0.000 0.784 213 G HN 0.206 nan 8.290 nan 0.000 0.535 214 N N 1.083 119.788 118.700 0.008 0.000 2.356 214 N HA 0.015 4.755 4.740 0.001 0.000 0.252 214 N C 1.566 177.017 175.510 -0.098 0.000 1.241 214 N CA 1.098 54.115 53.050 -0.055 0.000 0.861 214 N CB 0.990 39.483 38.487 0.011 0.000 1.075 214 N HN 0.063 nan 8.380 nan 0.000 0.461 215 T N -1.766 112.665 114.554 -0.205 0.000 3.040 215 T HA 0.008 4.359 4.350 0.001 0.000 0.250 215 T C 1.314 175.979 174.700 -0.058 0.000 1.058 215 T CA 0.667 62.673 62.100 -0.157 0.000 0.988 215 T CB -0.475 68.227 68.868 -0.277 0.000 0.993 215 T HN 0.553 nan 8.240 nan 0.000 0.519 216 T N -1.850 112.683 114.554 -0.035 0.000 3.107 216 T HA 0.329 4.679 4.350 0.001 0.000 0.249 216 T C 1.786 176.499 174.700 0.023 0.000 1.096 216 T CA 0.404 62.514 62.100 0.017 0.000 1.012 216 T CB -0.144 68.751 68.868 0.046 0.000 0.977 216 T HN 0.376 nan 8.240 nan 0.000 0.527 217 G N 0.539 109.352 108.800 0.022 0.000 3.434 217 G HA2 0.191 4.151 3.960 0.001 0.000 0.258 217 G HA3 0.191 4.151 3.960 0.001 0.000 0.258 217 G C 1.254 176.171 174.900 0.029 0.000 1.128 217 G CA 0.275 45.394 45.100 0.031 0.000 0.792 217 G HN 0.436 nan 8.290 nan 0.000 0.539 218 S N 0.777 116.491 115.700 0.024 0.000 2.380 218 S HA -0.140 4.331 4.470 0.001 0.000 0.229 218 S C 2.487 177.097 174.600 0.017 0.000 1.043 218 S CA 1.896 60.109 58.200 0.022 0.000 1.038 218 S CB -0.104 63.108 63.200 0.020 0.000 0.872 218 S HN 0.528 nan 8.310 nan 0.000 0.456 219 A N -0.253 122.576 122.820 0.015 0.000 2.275 219 A HA 0.424 4.744 4.320 0.001 0.000 0.212 219 A C 1.671 179.258 177.584 0.005 0.000 1.201 219 A CA 0.311 52.353 52.037 0.008 0.000 0.843 219 A CB -0.092 18.912 19.000 0.006 0.000 0.873 219 A HN 0.464 nan 8.150 nan 0.000 0.492 220 S N -0.426 115.282 115.700 0.014 0.000 3.164 220 S HA 0.277 4.748 4.470 0.001 0.000 0.198 220 S C 1.572 176.177 174.600 0.009 0.000 1.108 220 S CA 0.064 58.272 58.200 0.013 0.000 1.501 220 S CB -0.432 62.785 63.200 0.029 0.000 0.788 220 S HN 0.340 nan 8.310 nan 0.000 0.552 221 I N 1.631 122.210 120.570 0.015 0.000 2.145 221 I HA -0.287 3.884 4.170 0.001 0.000 0.244 221 I C 2.686 178.817 176.117 0.024 0.000 1.075 221 I CA 1.519 62.827 61.300 0.013 0.000 1.332 221 I CB -0.431 37.578 38.000 0.015 0.000 1.033 221 I HN 0.369 nan 8.210 nan 0.000 0.410 222 R N 0.590 121.112 120.500 0.037 0.000 2.133 222 R HA -0.197 4.144 4.340 0.001 0.000 0.247 222 R C 2.208 178.522 176.300 0.024 0.000 1.151 222 R CA 1.577 57.705 56.100 0.048 0.000 0.971 222 R CB -0.499 29.832 30.300 0.052 0.000 0.866 222 R HN 0.425 nan 8.270 nan 0.000 0.447 223 A N 0.047 122.872 122.820 0.009 0.000 2.209 223 A HA 0.038 4.359 4.320 0.001 0.000 0.212 223 A C 1.775 179.346 177.584 -0.021 0.000 1.158 223 A CA 1.195 53.228 52.037 -0.007 0.000 0.742 223 A CB -0.118 18.877 19.000 -0.009 0.000 0.790 223 A HN 0.439 nan 8.150 nan 0.000 0.472 224 G N -0.940 107.849 108.800 -0.018 0.000 3.277 224 G HA2 0.472 4.433 3.960 0.001 0.000 0.243 224 G HA3 0.472 4.433 3.960 0.001 0.000 0.243 224 G C 0.161 175.036 174.900 -0.042 0.000 1.107 224 G CA -0.155 44.927 45.100 -0.030 0.000 0.771 224 G HN 0.326 nan 8.290 nan 0.000 0.544 225 L N -0.221 120.972 121.223 -0.050 0.000 2.301 225 L HA 0.480 4.821 4.340 0.001 0.000 0.264 225 L C -2.412 174.311 176.870 -0.245 0.000 1.016 225 L CA -2.534 52.235 54.840 -0.120 0.000 0.821 225 L CB 1.804 43.893 42.059 0.049 0.000 1.346 225 L HN -0.233 nan 8.230 nan 0.000 0.429 226 P HA 0.044 nan 4.420 nan 0.000 0.261 226 P C -0.130 177.002 177.300 -0.281 0.000 1.183 226 P CA 0.005 62.739 63.100 -0.611 0.000 0.761 226 P CB 0.387 31.314 31.700 -1.288 0.000 0.785 227 K N 1.279 121.595 120.400 -0.140 0.000 2.360 227 K HA -0.109 4.212 4.320 0.001 0.000 0.201 227 K C 1.518 178.140 176.600 0.037 0.000 1.046 227 K CA 1.657 57.927 56.287 -0.029 0.000 0.940 227 K CB -0.234 32.253 32.500 -0.021 0.000 0.748 227 K HN 0.540 nan 8.250 nan 0.000 0.465 228 S N -0.567 115.153 115.700 0.034 0.000 2.593 228 S HA 0.002 4.473 4.470 0.001 0.000 0.217 228 S C 0.047 174.861 174.600 0.355 0.000 0.966 228 S CA -0.529 57.762 58.200 0.151 0.000 0.914 228 S CB -0.087 63.197 63.200 0.139 0.000 0.776 228 S HN 0.162 nan 8.310 nan 0.000 0.523 229 W N 1.814 123.155 121.300 0.068 0.000 2.376 229 W HA 0.558 5.219 4.660 0.001 0.000 0.322 229 W C -0.291 176.300 176.519 0.121 0.000 1.160 229 W CA -2.057 55.347 57.345 0.098 0.000 1.218 229 W CB 0.766 30.280 29.460 0.090 0.000 1.205 229 W HN -0.186 nan 8.180 nan 0.000 0.559 230 V N 4.501 124.622 119.914 0.346 0.000 2.488 230 V HA 0.376 4.496 4.120 0.001 0.000 0.277 230 V C -0.023 176.369 176.094 0.497 0.000 1.046 230 V CA -0.580 61.903 62.300 0.304 0.000 0.986 230 V CB 0.635 32.549 31.823 0.152 0.000 0.989 230 V HN 0.257 nan 8.190 nan 0.000 0.475 231 V N 3.570 123.717 119.914 0.388 0.000 2.808 231 V HA 0.799 4.919 4.120 0.001 0.000 0.308 231 V C 0.295 176.599 176.094 0.349 0.000 1.099 231 V CA -0.451 62.083 62.300 0.389 0.000 0.920 231 V CB 2.174 34.134 31.823 0.228 0.000 1.014 231 V HN 0.936 nan 8.190 nan 0.000 0.425 232 G N 2.776 111.826 108.800 0.416 0.000 2.544 232 G HA2 0.760 4.721 3.960 0.001 0.000 0.313 232 G HA3 0.760 4.721 3.960 0.001 0.000 0.313 232 G C -1.452 173.559 174.900 0.185 0.000 1.316 232 G CA -0.290 44.989 45.100 0.298 0.000 0.944 232 G HN 0.770 nan 8.290 nan 0.000 0.489 233 D N 0.483 120.965 120.400 0.136 0.000 2.583 233 D HA 0.536 5.176 4.640 0.001 0.000 0.248 233 D C -1.317 175.039 176.300 0.094 0.000 1.209 233 D CA -0.944 53.116 54.000 0.100 0.000 0.848 233 D CB 2.632 43.478 40.800 0.078 0.000 1.431 233 D HN 0.255 nan 8.370 nan 0.000 0.436 234 K N 0.800 121.256 120.400 0.093 0.000 2.579 234 K HA 0.380 4.701 4.320 0.001 0.000 0.250 234 K C -0.452 176.208 176.600 0.099 0.000 0.952 234 K CA -0.330 56.014 56.287 0.095 0.000 0.857 234 K CB 1.181 33.748 32.500 0.111 0.000 1.123 234 K HN 0.588 nan 8.250 nan 0.000 0.433 235 T N -0.127 114.477 114.554 0.084 0.000 2.729 235 T HA 0.778 5.128 4.350 0.001 0.000 0.298 235 T C 0.415 175.166 174.700 0.085 0.000 1.013 235 T CA -0.480 61.670 62.100 0.083 0.000 0.957 235 T CB 1.246 70.149 68.868 0.059 0.000 1.130 235 T HN 0.587 nan 8.240 nan 0.000 0.526 236 G N -0.679 108.165 108.800 0.072 0.000 2.768 236 G HA2 0.529 4.490 3.960 0.001 0.000 0.297 236 G HA3 0.529 4.490 3.960 0.001 0.000 0.297 236 G C -1.407 173.511 174.900 0.030 0.000 1.430 236 G CA -0.795 44.334 45.100 0.048 0.000 1.030 236 G HN 0.776 nan 8.290 nan 0.000 0.553 237 S N -0.653 115.052 115.700 0.007 0.000 2.548 237 S HA 0.934 5.405 4.470 0.001 0.000 0.276 237 S C 0.121 174.718 174.600 -0.006 0.000 1.129 237 S CA -0.176 58.025 58.200 0.002 0.000 0.931 237 S CB 2.026 65.212 63.200 -0.023 0.000 1.068 237 S HN 1.514 nan 8.310 nan 0.000 0.480 241 Y N 0.485 120.760 120.300 -0.042 0.000 3.790 241 Y HA -0.090 4.461 4.550 0.001 0.000 0.226 241 Y C 1.251 177.109 175.900 -0.070 0.000 1.257 241 Y CA 1.223 59.287 58.100 -0.060 0.000 1.765 241 Y CB -1.733 36.680 38.460 -0.078 0.000 1.552 241 Y HN 0.814 nan 8.280 nan 0.000 0.650 242 G N 0.332 109.148 108.800 0.028 0.000 2.402 242 G HA2 -0.335 3.625 3.960 0.001 0.000 0.300 242 G HA3 -0.335 3.625 3.960 0.001 0.000 0.300 242 G C 0.306 175.239 174.900 0.054 0.000 0.987 242 G CA 0.701 45.830 45.100 0.047 0.000 0.881 242 G HN 0.590 nan 8.290 nan 0.000 0.512 243 T N 1.223 115.806 114.554 0.048 0.000 2.817 243 T HA 0.449 4.800 4.350 0.001 0.000 0.295 243 T C 0.528 175.283 174.700 0.093 0.000 0.958 243 T CA 0.845 62.969 62.100 0.040 0.000 1.157 243 T CB 0.894 69.777 68.868 0.025 0.000 0.898 243 T HN 0.279 nan 8.240 nan 0.000 0.536 244 T N 5.768 120.430 114.554 0.181 0.000 2.847 244 T HA 0.473 4.824 4.350 0.001 0.000 0.291 244 T C -0.338 174.486 174.700 0.208 0.000 0.998 244 T CA -0.991 61.229 62.100 0.201 0.000 0.967 244 T CB 0.720 69.757 68.868 0.281 0.000 0.954 244 T HN 0.440 nan 8.240 nan 0.000 0.441 245 N N 2.106 120.897 118.700 0.152 0.000 2.380 245 N HA 0.759 5.499 4.740 0.001 0.000 0.290 245 N C -1.488 174.133 175.510 0.185 0.000 1.236 245 N CA -0.738 52.448 53.050 0.225 0.000 0.780 245 N CB 2.191 40.789 38.487 0.185 0.000 1.438 245 N HN 0.582 nan 8.380 nan 0.000 0.491 246 D N 0.115 120.641 120.400 0.210 0.000 2.787 246 D HA 0.446 5.087 4.640 0.001 0.000 0.215 246 D C -1.417 174.932 176.300 0.082 0.000 1.246 246 D CA -0.462 53.613 54.000 0.125 0.000 0.798 246 D CB 1.300 42.144 40.800 0.072 0.000 1.649 246 D HN 0.505 nan 8.370 nan 0.000 0.507 247 I N -0.219 120.393 120.570 0.070 0.000 2.569 247 I HA 0.997 5.168 4.170 0.001 0.000 0.290 247 I C -1.093 175.033 176.117 0.014 0.000 1.088 247 I CA -0.754 60.551 61.300 0.008 0.000 1.047 247 I CB 1.884 39.905 38.000 0.036 0.000 1.237 247 I HN 0.436 nan 8.210 nan 0.000 0.421 248 A N 4.731 127.533 122.820 -0.030 0.000 2.593 248 A HA 0.889 5.210 4.320 0.001 0.000 0.290 248 A C -1.543 175.975 177.584 -0.109 0.000 1.126 248 A CA -0.713 51.308 52.037 -0.027 0.000 0.695 248 A CB 2.081 21.079 19.000 -0.004 0.000 1.290 248 A HN 0.579 nan 8.150 nan 0.000 0.414 249 V N 0.980 120.800 119.914 -0.157 0.000 2.540 249 V HA 0.544 4.665 4.120 0.001 0.000 0.302 249 V C -0.772 174.964 176.094 -0.598 0.000 1.035 249 V CA -0.157 61.885 62.300 -0.430 0.000 0.873 249 V CB 1.360 32.895 31.823 -0.481 0.000 0.992 249 V HN 0.670 nan 8.190 nan 0.000 0.428 250 I N 3.547 123.727 120.570 -0.650 0.000 2.509 250 I HA 0.437 4.607 4.170 0.001 0.000 0.293 250 I C -0.855 174.899 176.117 -0.606 0.000 1.020 250 I CA -0.311 60.744 61.300 -0.408 0.000 1.088 250 I CB 2.087 39.987 38.000 -0.167 0.000 1.267 250 I HN 0.524 nan 8.210 nan 0.000 0.430 251 W N 6.820 128.030 121.300 -0.149 0.000 2.394 251 W HA 0.347 5.008 4.660 0.001 0.000 0.312 251 W C -2.556 173.714 176.519 -0.414 0.000 0.981 251 W CA -1.629 55.588 57.345 -0.213 0.000 1.519 251 W CB 1.107 30.497 29.460 -0.117 0.000 1.304 251 W HN 0.176 nan 8.180 nan 0.000 0.412 255 N N -0.274 118.457 118.700 0.051 0.000 2.451 255 N HA 0.300 5.040 4.740 0.001 0.000 0.271 255 N C -1.234 174.075 175.510 -0.335 0.000 1.410 255 N CA -0.159 52.837 53.050 -0.089 0.000 0.884 255 N CB 0.893 39.321 38.487 -0.099 0.000 1.332 255 N HN 0.068 nan 8.380 nan 0.000 0.498 256 H N -0.400 118.618 119.070 -0.086 0.000 2.946 256 H HA 0.712 5.269 4.556 0.001 0.000 0.365 256 H C -0.339 174.931 175.328 -0.098 0.000 1.197 256 H CA -0.975 55.029 56.048 -0.073 0.000 1.131 256 H CB 1.179 30.905 29.762 -0.059 0.000 1.849 256 H HN 0.099 nan 8.280 nan 0.000 0.555 257 A N 1.832 124.687 122.820 0.058 0.000 2.475 257 A HA 0.298 4.619 4.320 0.001 0.000 0.239 257 A C -2.193 175.327 177.584 -0.106 0.000 1.087 257 A CA -0.797 51.233 52.037 -0.013 0.000 0.779 257 A CB -0.547 18.450 19.000 -0.006 0.000 1.036 257 A HN 0.504 nan 8.150 nan 0.000 0.506 258 P HA 0.405 nan 4.420 nan 0.000 0.272 258 P C -1.014 176.065 177.300 -0.369 0.000 1.240 258 P CA 0.044 62.910 63.100 -0.389 0.000 0.791 258 P CB 0.405 31.789 31.700 -0.526 0.000 0.978 259 L N 0.713 121.661 121.223 -0.457 0.000 2.386 259 L HA 0.502 4.843 4.340 0.001 0.000 0.271 259 L C -0.780 175.864 176.870 -0.377 0.000 0.993 259 L CA -1.074 53.525 54.840 -0.403 0.000 0.819 259 L CB 2.211 44.001 42.059 -0.449 0.000 1.294 259 L HN 0.010 nan 8.230 nan 0.000 0.414 260 V N 4.103 123.840 119.914 -0.295 0.000 2.384 260 V HA 0.462 4.583 4.120 0.001 0.000 0.287 260 V C -0.547 175.428 176.094 -0.199 0.000 1.020 260 V CA -0.471 61.684 62.300 -0.242 0.000 0.850 260 V CB 1.907 33.613 31.823 -0.194 0.000 0.987 260 V HN 0.440 nan 8.190 nan 0.000 0.436 261 L N 6.587 127.704 121.223 -0.177 0.000 2.381 261 L HA 0.758 5.099 4.340 0.001 0.000 0.274 261 L C -0.780 175.998 176.870 -0.152 0.000 0.988 261 L CA -0.133 54.615 54.840 -0.154 0.000 0.824 261 L CB 2.063 44.042 42.059 -0.133 0.000 1.263 261 L HN 0.400 nan 8.230 nan 0.000 0.410 262 V N 3.482 123.278 119.914 -0.198 0.000 2.448 262 V HA 0.679 4.799 4.120 0.001 0.000 0.295 262 V C -0.292 175.607 176.094 -0.325 0.000 1.025 262 V CA -0.194 61.922 62.300 -0.307 0.000 0.859 262 V CB 2.014 33.561 31.823 -0.461 0.000 0.988 262 V HN 0.876 nan 8.190 nan 0.000 0.431 263 T N 2.051 116.445 114.554 -0.266 0.000 2.930 263 T HA 0.591 4.941 4.350 0.001 0.000 0.313 263 T C -1.019 173.688 174.700 0.011 0.000 1.019 263 T CA -0.480 61.529 62.100 -0.151 0.000 1.004 263 T CB 0.309 69.142 68.868 -0.058 0.000 0.987 263 T HN 0.411 nan 8.240 nan 0.000 0.456 264 Y N 2.598 122.781 120.300 -0.196 0.000 2.387 264 Y HA 0.701 5.252 4.550 0.001 0.000 0.336 264 Y C -0.629 175.243 175.900 -0.046 0.000 1.067 264 Y CA -1.660 56.309 58.100 -0.217 0.000 1.114 264 Y CB 1.927 40.026 38.460 -0.602 0.000 1.208 264 Y HN 0.724 nan 8.280 nan 0.000 0.458 265 F N 2.117 122.148 119.950 0.136 0.000 2.588 265 F HA 0.526 5.054 4.527 0.001 0.000 0.314 265 F C -0.989 174.934 175.800 0.205 0.000 1.134 265 F CA -0.392 57.714 58.000 0.177 0.000 0.961 265 F CB 2.112 41.174 39.000 0.104 0.000 1.239 265 F HN 0.353 nan 8.300 nan 0.000 0.448 266 T N 4.526 118.710 114.554 -0.617 0.000 2.883 266 T HA 0.577 4.927 4.350 0.001 0.000 0.301 266 T C -1.396 172.922 174.700 -0.637 0.000 1.158 266 T CA -0.353 61.465 62.100 -0.469 0.000 1.007 266 T CB 1.817 70.616 68.868 -0.114 0.000 1.186 266 T HN 0.770 nan 8.240 nan 0.000 0.499 267 Q N 1.956 121.566 119.800 -0.316 0.000 2.445 267 Q HA 0.445 4.786 4.340 0.001 0.000 0.281 267 Q C -1.707 174.297 176.000 0.008 0.000 1.101 267 Q CA -2.136 53.566 55.803 -0.168 0.000 0.833 267 Q CB 2.086 30.773 28.738 -0.084 0.000 1.416 267 Q HN 0.363 nan 8.270 nan 0.000 0.451 268 P HA -0.129 nan 4.420 nan 0.000 0.220 268 P C -0.333 177.087 177.300 0.200 0.000 1.152 268 P CA 1.156 64.300 63.100 0.073 0.000 0.812 268 P CB 0.283 32.002 31.700 0.031 0.000 0.792 269 E N 1.461 121.747 120.200 0.142 0.000 2.194 269 E HA 0.037 4.387 4.350 0.001 0.000 0.284 269 E C 0.861 177.426 176.600 -0.059 0.000 1.035 269 E CA -0.493 55.954 56.400 0.078 0.000 0.836 269 E CB 1.354 31.065 29.700 0.019 0.000 1.070 269 E HN 0.148 nan 8.360 nan 0.000 0.401 270 Q N 2.955 122.548 119.800 -0.345 0.000 2.242 270 Q HA -0.206 4.135 4.340 0.001 0.000 0.211 270 Q C 0.390 176.042 176.000 -0.580 0.000 0.992 270 Q CA 1.661 56.786 55.803 -1.130 0.000 0.889 270 Q CB 0.158 28.416 28.738 -0.800 0.000 0.913 270 Q HN 0.442 nan 8.270 nan 0.000 0.422 271 K N -0.317 119.917 120.400 -0.276 0.000 2.699 271 K HA 0.334 4.655 4.320 0.001 0.000 0.210 271 K C -0.621 175.927 176.600 -0.087 0.000 1.076 271 K CA -0.185 56.002 56.287 -0.166 0.000 1.109 271 K CB 1.040 33.470 32.500 -0.116 0.000 0.862 271 K HN 0.111 nan 8.250 nan 0.000 0.470 272 A N 2.267 125.046 122.820 -0.068 0.000 2.445 272 A HA 0.061 4.381 4.320 0.001 0.000 0.242 272 A C 0.418 178.010 177.584 0.013 0.000 1.075 272 A CA -0.338 51.697 52.037 -0.003 0.000 0.777 272 A CB 0.126 19.143 19.000 0.029 0.000 1.013 272 A HN 0.508 nan 8.150 nan 0.000 0.493 273 E N 1.297 121.519 120.200 0.037 0.000 2.392 273 E HA 0.383 4.733 4.350 0.001 0.000 0.256 273 E C -0.493 176.157 176.600 0.083 0.000 1.145 273 E CA -0.599 55.827 56.400 0.043 0.000 0.929 273 E CB 0.436 30.160 29.700 0.039 0.000 0.998 273 E HN 0.499 nan 8.360 nan 0.000 0.442 274 R N 0.655 121.198 120.500 0.072 0.000 2.582 274 R HA 0.274 4.615 4.340 0.001 0.000 0.271 274 R C -0.160 176.210 176.300 0.115 0.000 1.078 274 R CA -0.322 55.843 56.100 0.109 0.000 1.127 274 R CB 0.652 30.993 30.300 0.069 0.000 1.038 274 R HN 0.427 nan 8.270 nan 0.000 0.500 275 R N 2.470 123.064 120.500 0.157 0.000 2.748 275 R HA 0.192 4.532 4.340 0.001 0.000 0.283 275 R C 0.342 176.634 176.300 -0.012 0.000 1.507 275 R CA -0.365 55.765 56.100 0.050 0.000 1.666 275 R CB 0.618 30.913 30.300 -0.010 0.000 1.237 275 R HN 0.478 nan 8.270 nan 0.000 0.633 276 R N 1.016 121.524 120.500 0.012 0.000 2.105 276 R HA -0.164 4.176 4.340 0.001 0.000 0.239 276 R C 1.490 177.765 176.300 -0.042 0.000 1.135 276 R CA 2.173 58.273 56.100 0.001 0.000 0.967 276 R CB 0.021 30.328 30.300 0.011 0.000 0.861 276 R HN 0.465 nan 8.270 nan 0.000 0.442 277 D N 0.378 120.745 120.400 -0.054 0.000 2.158 277 D HA -0.205 4.436 4.640 0.001 0.000 0.197 277 D C 1.572 177.802 176.300 -0.117 0.000 0.995 277 D CA 1.135 55.093 54.000 -0.071 0.000 0.846 277 D CB -0.250 40.513 40.800 -0.062 0.000 0.941 277 D HN 0.158 nan 8.370 nan 0.000 0.456 278 I N 0.770 121.226 120.570 -0.191 0.000 2.226 278 I HA -0.181 3.990 4.170 0.001 0.000 0.245 278 I C 2.671 178.660 176.117 -0.213 0.000 1.100 278 I CA 0.591 61.714 61.300 -0.294 0.000 1.374 278 I CB -0.892 36.724 38.000 -0.640 0.000 1.057 278 I HN 0.101 nan 8.210 nan 0.000 0.413 279 L N 0.613 121.749 121.223 -0.146 0.000 2.046 279 L HA -0.191 4.149 4.340 0.001 0.000 0.208 279 L C 2.843 179.674 176.870 -0.064 0.000 1.077 279 L CA 1.436 56.231 54.840 -0.075 0.000 0.747 279 L CB -0.834 41.217 42.059 -0.014 0.000 0.896 279 L HN 0.182 nan 8.230 nan 0.000 0.432 280 A N 0.217 123.002 122.820 -0.059 0.000 1.883 280 A HA -0.200 4.120 4.320 0.001 0.000 0.217 280 A C 2.565 180.114 177.584 -0.058 0.000 1.186 280 A CA 1.896 53.905 52.037 -0.046 0.000 0.624 280 A CB -0.754 18.221 19.000 -0.041 0.000 0.822 280 A HN 0.412 nan 8.150 nan 0.000 0.444 281 A N -0.127 122.645 122.820 -0.081 0.000 1.883 281 A HA 0.117 4.437 4.320 0.001 0.000 0.217 281 A C 2.542 180.075 177.584 -0.085 0.000 1.186 281 A CA 2.345 54.330 52.037 -0.087 0.000 0.624 281 A CB -1.155 17.778 19.000 -0.112 0.000 0.822 281 A HN 1.117 nan 8.150 nan 0.000 0.444 282 A N -0.025 122.734 122.820 -0.100 0.000 1.851 282 A HA 0.063 4.384 4.320 0.001 0.000 0.216 282 A C 2.579 180.128 177.584 -0.057 0.000 1.195 282 A CA 2.668 54.648 52.037 -0.095 0.000 0.622 282 A CB -1.303 17.637 19.000 -0.101 0.000 0.831 282 A HN 1.208 nan 8.150 nan 0.000 0.444 283 A N -0.315 122.478 122.820 -0.044 0.000 1.892 283 A HA -0.250 4.071 4.320 0.001 0.000 0.218 283 A C 2.163 179.751 177.584 0.007 0.000 1.188 283 A CA 2.360 54.386 52.037 -0.018 0.000 0.631 283 A CB -0.593 18.401 19.000 -0.011 0.000 0.822 283 A HN 0.611 nan 8.150 nan 0.000 0.447 284 K N -0.301 120.095 120.400 -0.008 0.000 2.009 284 K HA -0.165 4.156 4.320 0.001 0.000 0.210 284 K C 1.900 178.522 176.600 0.036 0.000 1.049 284 K CA 1.855 58.146 56.287 0.005 0.000 0.929 284 K CB -0.392 32.093 32.500 -0.024 0.000 0.714 284 K HN 0.515 nan 8.250 nan 0.000 0.440 285 I N 1.173 121.742 120.570 -0.001 0.000 2.091 285 I HA -0.317 3.854 4.170 0.001 0.000 0.239 285 I C 2.393 178.553 176.117 0.072 0.000 1.061 285 I CA 1.818 63.118 61.300 0.000 0.000 1.317 285 I CB -0.488 37.484 38.000 -0.046 0.000 1.031 285 I HN 0.190 nan 8.210 nan 0.000 0.401 286 V N -1.522 118.430 119.914 0.064 0.000 2.548 286 V HA -0.155 3.966 4.120 0.001 0.000 0.249 286 V C 2.472 178.690 176.094 0.206 0.000 1.055 286 V CA 1.815 64.180 62.300 0.108 0.000 1.065 286 V CB -1.666 30.176 31.823 0.031 0.000 0.681 286 V HN 0.600 nan 8.190 nan 0.000 0.462 287 T N -2.019 112.642 114.554 0.178 0.000 2.962 287 T HA -0.150 4.201 4.350 0.001 0.000 0.270 287 T C 0.969 175.938 174.700 0.449 0.000 1.088 287 T CA 0.978 63.234 62.100 0.260 0.000 1.127 287 T CB -0.978 68.004 68.868 0.190 0.000 0.883 287 T HN 0.716 nan 8.240 nan 0.000 0.493 288 H N 1.103 120.312 119.070 0.231 0.000 2.964 288 H HA 0.419 4.976 4.556 0.001 0.000 0.328 288 H C 1.448 176.815 175.328 0.065 0.000 1.030 288 H CA 1.067 57.192 56.048 0.128 0.000 1.445 288 H CB -0.187 29.603 29.762 0.047 0.000 1.449 288 H HN 0.419 nan 8.280 nan 0.000 0.581 289 G N 3.164 111.689 108.800 -0.460 0.000 2.157 289 G HA2 -0.234 3.726 3.960 0.001 0.000 0.239 289 G HA3 -0.234 3.726 3.960 0.001 0.000 0.239 289 G C -0.316 174.188 174.900 -0.659 0.000 0.982 289 G CA 0.136 44.912 45.100 -0.540 0.000 0.650 289 G HN 0.499 nan 8.290 nan 0.000 0.527 290 F N 0.000 119.876 119.950 -0.124 0.000 2.286 290 F HA 0.000 4.528 4.527 0.001 0.000 0.279 290 F CA 0.000 57.860 58.000 -0.234 0.000 1.383 290 F CB 0.000 38.919 39.000 -0.135 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574