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 2bdi_1_N DATA FIRST_RESID 16 DATA SEQUENCE IINGEDcSPH SQPWQAALVM ENEXLFcSGV LVHPQWVLSA AHcFQNSYTI DATA SEQUENCE GLXGLHSLAD QEPGSQMVEA SLSVRHPEYN RPLLANDLML IKLDESVSES DATA SEQUENCE DTIRSISIAS XQcPTXAGNS cLVSGWGLLA NGXXRMPTVL QcVNVSVVSE DATA SEQUENCE EVcSKLYDPL YHPSMFcAGG DQKDSCNGDS GGPLIcNGXX XXYLQGLVSF DATA SEQUENCE GKAPGQVGVP GVYTNLcKFT EWIEKTVQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.130 176.117 0.022 0.000 1.063 16 I CA 0.000 61.311 61.300 0.019 0.000 1.566 16 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 17 I N 4.613 125.201 120.570 0.030 0.000 2.336 17 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 17 I C 0.720 176.852 176.117 0.024 0.000 0.991 17 I CA -0.282 61.035 61.300 0.028 0.000 1.227 17 I CB 0.645 38.665 38.000 0.033 0.000 1.366 17 I HN 0.703 nan 8.210 nan 0.000 0.466 18 N N 3.227 121.938 118.700 0.019 0.000 2.738 18 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 18 N C 0.314 175.832 175.510 0.013 0.000 1.047 18 N CA 0.690 53.749 53.050 0.016 0.000 0.707 18 N CB -0.568 37.930 38.487 0.019 0.000 0.937 18 N HN 0.943 nan 8.380 nan 0.000 0.545 19 G N -0.484 108.320 108.800 0.007 0.000 3.209 19 G HA2 0.760 4.719 3.960 -0.000 0.000 0.236 19 G HA3 0.760 4.719 3.960 -0.000 0.000 0.236 19 G C -0.806 174.091 174.900 -0.005 0.000 1.329 19 G CA -0.365 44.735 45.100 0.000 0.000 1.015 19 G HN 0.177 nan 8.290 nan 0.000 0.571 20 E N -0.932 119.260 120.200 -0.013 0.000 2.449 20 E HA 0.258 4.607 4.350 -0.000 0.000 0.278 20 E C -1.688 174.898 176.600 -0.022 0.000 0.992 20 E CA -0.874 55.519 56.400 -0.011 0.000 0.807 20 E CB 1.929 31.628 29.700 -0.001 0.000 1.350 20 E HN 0.305 nan 8.360 nan 0.000 0.462 21 D N 1.120 121.515 120.400 -0.009 0.000 2.472 21 D HA 0.016 4.656 4.640 -0.000 0.000 0.248 21 D C -0.334 175.978 176.300 0.021 0.000 1.174 21 D CA 0.272 54.273 54.000 0.002 0.000 0.883 21 D CB 0.148 40.978 40.800 0.050 0.000 1.149 21 D HN 0.263 nan 8.370 nan 0.000 0.488 22 c N 1.764 120.371 118.600 0.013 0.000 2.705 22 c HA 0.137 4.707 4.570 -0.000 0.000 0.382 22 c C 1.308 175.432 174.090 0.056 0.000 1.322 22 c CA -0.456 55.879 56.329 0.011 0.000 2.290 22 c CB 0.605 43.088 42.510 -0.044 0.000 2.650 22 c HN 0.577 nan 8.230 nan 0.000 0.695 23 S N 2.732 118.421 115.700 -0.018 0.000 2.465 23 S HA 0.165 4.635 4.470 -0.000 0.000 0.280 23 S C -2.362 172.136 174.600 -0.170 0.000 1.232 23 S CA -0.860 57.296 58.200 -0.073 0.000 1.066 23 S CB -0.002 63.169 63.200 -0.050 0.000 0.929 23 S HN 0.495 nan 8.310 nan 0.000 0.494 24 P HA -0.071 nan 4.420 nan 0.000 0.255 24 P C -0.122 176.969 177.300 -0.347 0.000 1.151 24 P CA 0.954 63.601 63.100 -0.755 0.000 0.767 24 P CB -0.092 31.220 31.700 -0.645 0.000 0.736 25 H N 0.315 119.294 119.070 -0.151 0.000 3.022 25 H HA -0.136 4.420 4.556 -0.000 0.000 0.258 25 H C 0.997 176.214 175.328 -0.186 0.000 1.212 25 H CA 1.069 57.034 56.048 -0.138 0.000 1.126 25 H CB -2.083 27.607 29.762 -0.120 0.000 1.267 25 H HN 0.537 nan 8.280 nan 0.000 0.345 26 S N -0.136 115.482 115.700 -0.137 0.000 2.522 26 S HA -0.022 4.448 4.470 -0.000 0.000 0.227 26 S C 0.967 175.376 174.600 -0.319 0.000 0.986 26 S CA 0.444 58.555 58.200 -0.149 0.000 0.929 26 S CB 0.370 63.519 63.200 -0.085 0.000 0.769 26 S HN 0.343 nan 8.310 nan 0.000 0.529 27 Q N 1.102 120.607 119.800 -0.493 0.000 2.965 27 Q HA 0.286 4.626 4.340 -0.000 0.000 0.288 27 Q C -2.387 172.926 176.000 -1.146 0.000 0.974 27 Q CA -1.693 53.464 55.803 -1.076 0.000 0.849 27 Q CB 1.062 29.482 28.738 -0.532 0.000 1.280 27 Q HN 0.330 nan 8.270 nan 0.000 0.441 28 P HA -0.123 nan 4.420 nan 0.000 0.231 28 P C 0.380 177.472 177.300 -0.347 0.000 1.158 28 P CA 0.930 63.736 63.100 -0.491 0.000 0.763 28 P CB -0.071 31.458 31.700 -0.285 0.000 0.805 29 W N -0.681 120.647 121.300 0.047 0.000 3.197 29 W HA 0.397 5.057 4.660 -0.001 0.000 0.274 29 W C 0.655 177.211 176.519 0.062 0.000 1.297 29 W CA -0.711 56.663 57.345 0.050 0.000 1.662 29 W CB -1.540 27.941 29.460 0.036 0.000 1.106 29 W HN -0.142 nan 8.180 nan 0.000 0.663 30 Q N 2.531 122.308 119.800 -0.040 0.000 2.289 30 Q HA 0.417 4.757 4.340 -0.000 0.000 0.273 30 Q C -0.421 175.682 176.000 0.172 0.000 1.029 30 Q CA 0.390 56.265 55.803 0.119 0.000 0.896 30 Q CB 0.813 29.541 28.738 -0.018 0.000 1.182 30 Q HN 0.249 nan 8.270 nan 0.000 0.385 31 A N 3.390 126.329 122.820 0.197 0.000 2.331 31 A HA 0.811 5.131 4.320 -0.000 0.000 0.320 31 A C -0.953 176.716 177.584 0.141 0.000 1.138 31 A CA -0.247 51.873 52.037 0.138 0.000 0.790 31 A CB 1.243 20.290 19.000 0.079 0.000 1.206 31 A HN 0.843 nan 8.150 nan 0.000 0.470 32 A N 1.966 124.809 122.820 0.038 0.000 2.301 32 A HA 0.690 5.010 4.320 -0.000 0.000 0.312 32 A C -0.927 176.530 177.584 -0.213 0.000 1.182 32 A CA -0.352 51.599 52.037 -0.143 0.000 0.826 32 A CB 0.320 18.997 19.000 -0.538 0.000 1.134 32 A HN 0.729 nan 8.150 nan 0.000 0.501 33 L N 3.039 124.058 121.223 -0.339 0.000 2.294 33 L HA 0.486 4.826 4.340 -0.000 0.000 0.283 33 L C 0.005 176.547 176.870 -0.547 0.000 1.015 33 L CA -0.232 54.335 54.840 -0.455 0.000 0.831 33 L CB 1.354 42.977 42.059 -0.726 0.000 1.217 33 L HN 0.583 nan 8.230 nan 0.000 0.420 34 V N 1.211 121.045 119.914 -0.133 0.000 2.667 34 V HA 0.704 4.823 4.120 -0.000 0.000 0.308 34 V C 0.227 176.507 176.094 0.310 0.000 1.048 34 V CA -0.718 61.618 62.300 0.060 0.000 0.928 34 V CB 2.146 33.951 31.823 -0.030 0.000 1.004 34 V HN 0.620 nan 8.190 nan 0.000 0.444 35 M N 0.854 120.661 119.600 0.345 0.000 2.341 35 M HA 0.465 4.945 4.480 -0.000 0.000 0.221 35 M C 1.524 177.872 176.300 0.080 0.000 0.772 35 M CA -0.389 55.024 55.300 0.188 0.000 1.742 35 M CB 0.409 33.045 32.600 0.060 0.000 1.160 35 M HN 0.884 nan 8.290 nan 0.000 0.870 36 E N 1.419 121.636 120.200 0.027 0.000 2.119 36 E HA -0.243 4.107 4.350 -0.000 0.000 0.221 36 E C 0.500 177.110 176.600 0.016 0.000 1.062 36 E CA 2.297 58.703 56.400 0.010 0.000 0.894 36 E CB -0.225 29.475 29.700 -0.001 0.000 0.785 36 E HN 0.575 nan 8.360 nan 0.000 0.472 37 N N -1.393 117.321 118.700 0.023 0.000 2.228 37 N HA 0.156 4.896 4.740 -0.000 0.000 0.237 37 N C -0.930 174.585 175.510 0.008 0.000 1.382 37 N CA -0.059 52.996 53.050 0.009 0.000 0.787 37 N CB 1.298 39.785 38.487 0.000 0.000 1.320 37 N HN 0.049 nan 8.380 nan 0.000 0.507 41 F N 1.665 121.625 119.950 0.017 0.000 2.831 41 F HA 0.649 5.176 4.527 -0.000 0.000 0.334 41 F C 0.226 176.066 175.800 0.067 0.000 1.071 41 F CA -0.341 57.688 58.000 0.049 0.000 1.172 41 F CB 0.216 39.246 39.000 0.051 0.000 1.054 41 F HN 0.342 nan 8.300 nan 0.000 0.572 42 c N -0.677 117.595 118.600 -0.545 0.000 3.276 42 c HA 0.783 5.352 4.570 -0.000 0.000 0.370 42 c C -0.554 173.410 174.090 -0.209 0.000 1.624 42 c CA -0.392 55.761 56.329 -0.295 0.000 1.179 42 c CB 1.444 43.782 42.510 -0.288 0.000 1.909 42 c HN 0.382 nan 8.230 nan 0.000 0.434 43 S N -1.301 114.345 115.700 -0.090 0.000 2.685 43 S HA 0.933 5.403 4.470 -0.000 0.000 0.282 43 S C -0.508 174.086 174.600 -0.010 0.000 1.159 43 S CA -0.035 58.176 58.200 0.018 0.000 0.833 43 S CB 2.015 65.301 63.200 0.144 0.000 1.151 43 S HN 1.350 nan 8.310 nan 0.000 0.485 44 G N -0.283 108.543 108.800 0.044 0.000 2.682 44 G HA2 0.638 4.597 3.960 -0.000 0.000 0.290 44 G HA3 0.638 4.597 3.960 -0.000 0.000 0.290 44 G C -2.093 172.877 174.900 0.116 0.000 1.425 44 G CA -0.476 44.648 45.100 0.040 0.000 0.807 44 G HN 0.651 nan 8.290 nan 0.000 0.482 45 V N 0.606 120.594 119.914 0.124 0.000 2.531 45 V HA 0.377 4.497 4.120 -0.000 0.000 0.301 45 V C -0.499 175.702 176.094 0.179 0.000 1.034 45 V CA -0.727 61.685 62.300 0.187 0.000 0.865 45 V CB 1.648 33.559 31.823 0.146 0.000 0.995 45 V HN 0.694 nan 8.190 nan 0.000 0.424 46 L N 6.758 128.116 121.223 0.225 0.000 2.515 46 L HA 0.193 4.533 4.340 -0.000 0.000 0.281 46 L C 0.955 177.950 176.870 0.209 0.000 1.131 46 L CA 0.673 55.639 54.840 0.210 0.000 0.905 46 L CB 0.976 43.156 42.059 0.202 0.000 1.246 46 L HN 0.655 nan 8.230 nan 0.000 0.463 47 V N 1.737 121.772 119.914 0.202 0.000 3.621 47 V HA 0.374 4.494 4.120 -0.000 0.000 0.285 47 V C 0.346 176.585 176.094 0.241 0.000 1.346 47 V CA -0.008 62.394 62.300 0.169 0.000 1.104 47 V CB -0.963 30.928 31.823 0.113 0.000 0.913 47 V HN 0.860 nan 8.190 nan 0.000 0.432 48 H N -0.770 118.391 119.070 0.151 0.000 3.005 48 H HA 0.286 4.842 4.556 -0.000 0.000 0.311 48 H C -3.065 172.369 175.328 0.176 0.000 1.366 48 H CA -0.531 55.620 56.048 0.171 0.000 1.210 48 H CB 1.867 31.768 29.762 0.232 0.000 1.894 48 H HN -0.184 nan 8.280 nan 0.000 0.520 49 P HA -0.096 nan 4.420 nan 0.000 0.217 49 P C 0.642 178.084 177.300 0.236 0.000 1.148 49 P CA 1.519 64.660 63.100 0.069 0.000 0.828 49 P CB 0.303 31.925 31.700 -0.129 0.000 0.783 50 Q N -2.472 117.643 119.800 0.526 0.000 2.157 50 Q HA 0.142 4.482 4.340 -0.000 0.000 0.229 50 Q C -1.158 174.705 176.000 -0.228 0.000 0.827 50 Q CA -0.211 55.630 55.803 0.065 0.000 1.055 50 Q CB 0.259 28.930 28.738 -0.112 0.000 1.157 50 Q HN 0.185 nan 8.270 nan 0.000 0.482 51 W N -0.332 121.031 121.300 0.104 0.000 3.097 51 W HA 0.461 5.120 4.660 -0.001 0.000 0.335 51 W C -1.107 175.432 176.519 0.034 0.000 1.114 51 W CA -0.741 56.606 57.345 0.004 0.000 1.231 51 W CB 1.527 30.930 29.460 -0.095 0.000 1.388 51 W HN -0.318 nan 8.180 nan 0.000 0.485 52 V N 4.977 125.060 119.914 0.280 0.000 2.384 52 V HA 0.354 4.473 4.120 -0.000 0.000 0.287 52 V C -0.538 175.629 176.094 0.122 0.000 1.020 52 V CA -0.892 61.498 62.300 0.149 0.000 0.850 52 V CB 1.239 33.088 31.823 0.043 0.000 0.987 52 V HN 0.370 nan 8.190 nan 0.000 0.436 53 L N 5.147 126.435 121.223 0.109 0.000 2.350 53 L HA 0.776 5.115 4.340 -0.000 0.000 0.275 53 L C 0.143 177.042 176.870 0.048 0.000 1.099 53 L CA 1.168 56.059 54.840 0.086 0.000 0.808 53 L CB 1.480 43.595 42.059 0.093 0.000 1.149 53 L HN 0.783 nan 8.230 nan 0.000 0.442 54 S N 2.604 118.319 115.700 0.026 0.000 2.727 54 S HA 0.848 5.318 4.470 -0.000 0.000 0.278 54 S C -1.388 173.186 174.600 -0.043 0.000 1.186 54 S CA -0.217 57.971 58.200 -0.021 0.000 0.836 54 S CB 0.950 64.102 63.200 -0.079 0.000 1.186 54 S HN 0.989 nan 8.310 nan 0.000 0.499 55 A N 1.165 123.924 122.820 -0.101 0.000 2.320 55 A HA 0.687 5.007 4.320 -0.000 0.000 0.287 55 A C 1.347 178.821 177.584 -0.182 0.000 1.181 55 A CA 0.258 52.203 52.037 -0.153 0.000 0.831 55 A CB 0.097 18.921 19.000 -0.294 0.000 1.102 55 A HN 1.494 nan 8.150 nan 0.000 0.513 56 A N 1.931 124.616 122.820 -0.225 0.000 1.997 56 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 56 A C 1.691 179.091 177.584 -0.306 0.000 1.172 56 A CA 1.925 53.718 52.037 -0.407 0.000 0.645 56 A CB -1.020 17.363 19.000 -1.029 0.000 0.813 56 A HN 1.117 nan 8.150 nan 0.000 0.454 57 H N -2.542 116.404 119.070 -0.207 0.000 2.556 57 H HA 0.130 4.685 4.556 -0.001 0.000 0.273 57 H C 0.569 175.986 175.328 0.149 0.000 1.030 57 H CA 0.807 56.878 56.048 0.038 0.000 1.156 57 H CB -0.626 29.228 29.762 0.154 0.000 1.326 57 H HN 0.387 nan 8.280 nan 0.000 0.609 58 c N 0.851 119.464 118.600 0.022 0.000 3.000 58 c HA 0.195 4.765 4.570 -0.000 0.000 0.286 58 c C 0.672 175.002 174.090 0.399 0.000 1.343 58 c CA -0.840 55.611 56.329 0.203 0.000 1.742 58 c CB -1.942 40.636 42.510 0.112 0.000 2.200 58 c HN 0.556 nan 8.230 nan 0.000 0.621 59 F N 3.130 123.206 119.950 0.210 0.000 2.607 59 F HA 0.253 4.780 4.527 -0.001 0.000 0.374 59 F C 0.457 176.370 175.800 0.189 0.000 1.104 59 F CA 1.342 59.511 58.000 0.282 0.000 1.296 59 F CB 0.480 39.566 39.000 0.143 0.000 1.085 59 F HN 0.258 nan 8.300 nan 0.000 0.584 60 Q N 4.140 123.443 119.800 -0.828 0.000 2.615 60 Q HA 0.214 4.554 4.340 -0.000 0.000 0.298 60 Q C -0.149 175.090 176.000 -1.267 0.000 1.023 60 Q CA -0.839 54.462 55.803 -0.836 0.000 0.768 60 Q CB 1.445 29.759 28.738 -0.706 0.000 1.500 60 Q HN 0.639 nan 8.270 nan 0.000 0.441 61 N N 0.137 118.452 118.700 -0.641 0.000 2.376 61 N HA -0.004 4.735 4.740 -0.000 0.000 0.177 61 N C 0.099 175.311 175.510 -0.497 0.000 1.024 61 N CA 0.651 53.445 53.050 -0.426 0.000 0.893 61 N CB 0.565 38.957 38.487 -0.158 0.000 0.980 61 N HN 0.567 nan 8.380 nan 0.000 0.439 62 S N -0.645 114.693 115.700 -0.604 0.000 2.533 62 S HA 0.575 5.044 4.470 -0.000 0.000 0.271 62 S C -1.419 172.886 174.600 -0.492 0.000 1.143 62 S CA -0.895 57.030 58.200 -0.458 0.000 0.891 62 S CB 1.068 64.145 63.200 -0.205 0.000 1.105 62 S HN 0.067 nan 8.310 nan 0.000 0.468 63 Y N 0.239 120.513 120.300 -0.044 0.000 2.549 63 Y HA 0.683 5.233 4.550 -0.000 0.000 0.339 63 Y C 0.423 176.324 175.900 0.003 0.000 1.053 63 Y CA -1.057 57.050 58.100 0.011 0.000 1.105 63 Y CB 2.250 40.717 38.460 0.012 0.000 1.258 63 Y HN 0.680 nan 8.280 nan 0.000 0.478 64 T N 3.094 117.763 114.554 0.192 0.000 3.250 64 T HA 0.449 4.798 4.350 -0.000 0.000 0.391 64 T C -0.282 174.447 174.700 0.047 0.000 1.502 64 T CA -0.423 61.729 62.100 0.087 0.000 1.320 64 T CB -0.665 68.237 68.868 0.056 0.000 1.102 64 T HN 0.351 nan 8.240 nan 0.000 0.610 65 I N 2.139 122.729 120.570 0.033 0.000 2.496 65 I HA 0.415 4.585 4.170 -0.000 0.000 0.285 65 I C 1.090 177.191 176.117 -0.027 0.000 1.080 65 I CA -0.169 61.122 61.300 -0.016 0.000 1.404 65 I CB 0.794 38.783 38.000 -0.018 0.000 1.403 65 I HN 0.552 nan 8.210 nan 0.000 0.539 66 G N 7.318 116.084 108.800 -0.057 0.000 2.384 66 G HA2 0.635 4.595 3.960 -0.000 0.000 0.316 66 G HA3 0.635 4.595 3.960 -0.000 0.000 0.316 66 G C -0.526 174.370 174.900 -0.006 0.000 1.160 66 G CA -0.427 44.641 45.100 -0.053 0.000 0.936 66 G HN 0.413 nan 8.290 nan 0.000 0.455 70 L N -0.637 120.699 121.223 0.188 0.000 2.469 70 L HA 0.723 5.063 4.340 -0.000 0.000 0.253 70 L C 1.177 178.198 176.870 0.252 0.000 1.143 70 L CA -0.681 54.285 54.840 0.209 0.000 0.804 70 L CB 1.373 43.510 42.059 0.130 0.000 1.214 70 L HN 0.246 nan 8.230 nan 0.000 0.476 71 H N -1.534 117.618 119.070 0.137 0.000 2.612 71 H HA 0.152 4.708 4.556 -0.000 0.000 0.193 71 H C 0.095 175.578 175.328 0.258 0.000 0.875 71 H CA 0.440 56.526 56.048 0.062 0.000 0.923 71 H CB 0.512 30.131 29.762 -0.239 0.000 1.170 71 H HN 0.581 nan 8.280 nan 0.000 0.459 72 S N 0.990 116.790 115.700 0.167 0.000 2.621 72 S HA 0.388 4.858 4.470 -0.000 0.000 0.302 72 S C -0.188 174.408 174.600 -0.007 0.000 1.093 72 S CA -0.939 57.318 58.200 0.095 0.000 1.017 72 S CB 1.507 64.757 63.200 0.083 0.000 1.077 72 S HN 0.284 nan 8.310 nan 0.000 0.517 73 L N 2.285 123.426 121.223 -0.136 0.000 2.505 73 L HA 0.323 4.663 4.340 -0.000 0.000 0.275 73 L C 1.056 177.838 176.870 -0.146 0.000 1.264 73 L CA 0.059 54.730 54.840 -0.282 0.000 1.148 73 L CB -0.891 40.970 42.059 -0.330 0.000 1.377 73 L HN 1.032 nan 8.230 nan 0.000 0.442 74 A N 1.510 124.309 122.820 -0.036 0.000 1.704 74 A HA 0.019 4.339 4.320 -0.000 0.000 0.205 74 A C 0.991 178.578 177.584 0.004 0.000 1.837 74 A CA -0.112 51.915 52.037 -0.018 0.000 1.364 74 A CB 0.278 19.259 19.000 -0.032 0.000 1.377 74 A HN 0.590 nan 8.150 nan 0.000 0.390 75 D N 0.533 120.933 120.400 0.000 0.000 3.008 75 D HA 0.124 4.764 4.640 -0.000 0.000 0.242 75 D C 0.265 176.574 176.300 0.015 0.000 1.222 75 D CA 0.242 54.245 54.000 0.006 0.000 0.883 75 D CB 0.202 41.002 40.800 0.000 0.000 1.110 75 D HN 0.573 nan 8.370 nan 0.000 0.455 76 Q N -0.449 119.367 119.800 0.028 0.000 1.921 76 Q HA 0.066 4.406 4.340 -0.000 0.000 0.192 76 Q C -0.567 175.471 176.000 0.063 0.000 0.755 76 Q CA -0.169 55.657 55.803 0.039 0.000 0.904 76 Q CB 1.279 30.041 28.738 0.041 0.000 1.222 76 Q HN 0.146 nan 8.270 nan 0.000 0.417 77 E N 1.088 121.329 120.200 0.068 0.000 2.185 77 E HA 0.250 4.600 4.350 -0.000 0.000 0.261 77 E C -2.228 174.412 176.600 0.066 0.000 0.879 77 E CA -1.739 54.726 56.400 0.108 0.000 0.756 77 E CB 2.112 31.908 29.700 0.159 0.000 1.152 77 E HN -0.072 nan 8.360 nan 0.000 0.416 78 P HA -0.171 nan 4.420 nan 0.000 0.207 78 P C 1.204 178.494 177.300 -0.017 0.000 0.938 78 P CA 1.346 64.441 63.100 -0.009 0.000 0.948 78 P CB 0.103 31.776 31.700 -0.046 0.000 0.643 79 G N -0.655 108.112 108.800 -0.056 0.000 2.687 79 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.209 79 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.209 79 G C 0.365 175.261 174.900 -0.006 0.000 1.146 79 G CA 0.462 45.535 45.100 -0.046 0.000 0.787 79 G HN 0.516 nan 8.290 nan 0.000 0.532 80 S N -0.932 114.783 115.700 0.024 0.000 2.568 80 S HA 0.366 4.836 4.470 -0.000 0.000 0.282 80 S C -0.192 174.419 174.600 0.018 0.000 1.338 80 S CA -0.213 58.012 58.200 0.041 0.000 1.045 80 S CB 1.404 64.638 63.200 0.057 0.000 0.873 80 S HN 0.357 nan 8.310 nan 0.000 0.516 81 Q N 1.697 121.507 119.800 0.016 0.000 2.295 81 Q HA 0.294 4.634 4.340 -0.000 0.000 0.259 81 Q C -1.066 174.934 176.000 0.000 0.000 0.966 81 Q CA -0.454 55.352 55.803 0.005 0.000 0.763 81 Q CB 1.750 30.491 28.738 0.005 0.000 1.283 81 Q HN 0.684 nan 8.270 nan 0.000 0.445 82 M N 3.719 123.315 119.600 -0.006 0.000 3.213 82 M HA 0.127 4.606 4.480 -0.000 0.000 0.275 82 M C 0.190 176.486 176.300 -0.007 0.000 1.424 82 M CA -0.087 55.205 55.300 -0.012 0.000 1.561 82 M CB -0.934 31.655 32.600 -0.017 0.000 1.109 82 M HN 0.435 nan 8.290 nan 0.000 0.552 83 V N 0.570 120.482 119.914 -0.004 0.000 3.546 83 V HA 0.429 4.549 4.120 -0.000 0.000 0.296 83 V C 0.201 176.297 176.094 0.004 0.000 1.082 83 V CA -0.393 61.905 62.300 -0.003 0.000 1.086 83 V CB 0.895 32.715 31.823 -0.005 0.000 1.174 83 V HN 0.706 nan 8.190 nan 0.000 0.464 84 E N -0.095 120.106 120.200 0.003 0.000 2.369 84 E HA 0.825 5.175 4.350 -0.000 0.000 0.270 84 E C -0.792 175.818 176.600 0.016 0.000 0.909 84 E CA -0.647 55.763 56.400 0.017 0.000 0.775 84 E CB 2.234 31.937 29.700 0.005 0.000 1.270 84 E HN 1.228 nan 8.360 nan 0.000 0.445 85 A N 0.291 123.144 122.820 0.054 0.000 2.601 85 A HA 0.583 4.903 4.320 -0.000 0.000 0.291 85 A C -0.378 177.261 177.584 0.091 0.000 1.075 85 A CA -0.163 51.909 52.037 0.059 0.000 0.671 85 A CB 1.313 20.353 19.000 0.066 0.000 1.277 85 A HN 0.630 nan 8.150 nan 0.000 0.417 86 S N -0.197 115.533 115.700 0.049 0.000 2.546 86 S HA 0.239 4.709 4.470 -0.000 0.000 0.282 86 S C 0.110 174.726 174.600 0.027 0.000 1.074 86 S CA 0.112 58.307 58.200 -0.008 0.000 1.254 86 S CB -0.351 62.820 63.200 -0.049 0.000 1.103 86 S HN 1.034 nan 8.310 nan 0.000 0.589 87 L N 4.137 125.385 121.223 0.042 0.000 2.325 87 L HA 0.542 4.882 4.340 -0.000 0.000 0.284 87 L C -0.979 175.987 176.870 0.160 0.000 1.089 87 L CA -0.015 54.868 54.840 0.072 0.000 0.836 87 L CB 0.765 42.831 42.059 0.013 0.000 1.184 87 L HN 0.422 nan 8.230 nan 0.000 0.444 88 S N 3.862 119.706 115.700 0.239 0.000 2.503 88 S HA 0.666 5.135 4.470 -0.000 0.000 0.301 88 S C -0.565 174.252 174.600 0.360 0.000 1.087 88 S CA -0.805 57.587 58.200 0.320 0.000 1.042 88 S CB 2.203 65.618 63.200 0.360 0.000 1.043 88 S HN 0.319 nan 8.310 nan 0.000 0.489 89 V N 3.109 123.237 119.914 0.357 0.000 2.349 89 V HA 0.393 4.513 4.120 -0.000 0.000 0.284 89 V C 0.204 176.549 176.094 0.418 0.000 1.014 89 V CA -0.715 61.795 62.300 0.349 0.000 0.826 89 V CB 0.865 32.848 31.823 0.266 0.000 1.009 89 V HN 0.808 nan 8.190 nan 0.000 0.431 90 R N 2.012 122.716 120.500 0.340 0.000 2.615 90 R HA 0.307 4.647 4.340 -0.000 0.000 0.270 90 R C 0.188 176.596 176.300 0.180 0.000 1.081 90 R CA -0.718 55.507 56.100 0.208 0.000 1.154 90 R CB 0.685 31.036 30.300 0.085 0.000 1.063 90 R HN 0.717 nan 8.270 nan 0.000 0.519 91 H N 3.251 122.209 119.070 -0.188 0.000 2.764 91 H HA 0.027 4.583 4.556 -0.000 0.000 0.341 91 H C -1.667 173.573 175.328 -0.147 0.000 1.072 91 H CA -1.712 54.039 56.048 -0.495 0.000 1.444 91 H CB 1.286 30.479 29.762 -0.949 0.000 1.458 91 H HN 0.309 nan 8.280 nan 0.000 0.572 92 P HA -0.215 nan 4.420 nan 0.000 0.219 92 P C 0.635 178.002 177.300 0.111 0.000 1.161 92 P CA 1.593 64.649 63.100 -0.073 0.000 0.909 92 P CB 0.340 31.934 31.700 -0.176 0.000 0.793 93 E N -2.170 118.230 120.200 0.333 0.000 2.445 93 E HA -0.014 4.336 4.350 -0.000 0.000 0.189 93 E C 0.325 176.991 176.600 0.110 0.000 1.069 93 E CA -0.397 56.119 56.400 0.194 0.000 0.871 93 E CB -0.908 28.899 29.700 0.179 0.000 0.991 93 E HN 0.387 nan 8.360 nan 0.000 0.481 94 Y N 2.606 122.920 120.300 0.024 0.000 2.805 94 Y HA -0.139 4.410 4.550 -0.001 0.000 0.337 94 Y C 1.217 177.075 175.900 -0.069 0.000 1.252 94 Y CA 0.166 58.229 58.100 -0.061 0.000 1.515 94 Y CB 0.230 38.666 38.460 -0.039 0.000 1.305 94 Y HN 0.122 nan 8.280 nan 0.000 0.600 95 N N 2.698 120.881 118.700 -0.862 0.000 2.713 95 N HA -0.253 4.487 4.740 -0.000 0.000 0.251 95 N C -1.234 174.035 175.510 -0.402 0.000 1.117 95 N CA 1.015 53.593 53.050 -0.788 0.000 0.770 95 N CB -0.425 37.372 38.487 -1.149 0.000 1.137 95 N HN 0.651 nan 8.380 nan 0.000 0.566 96 R N 0.177 120.501 120.500 -0.293 0.000 2.545 96 R HA 0.392 4.732 4.340 -0.000 0.000 0.289 96 R C -2.524 173.619 176.300 -0.263 0.000 1.327 96 R CA -1.154 54.814 56.100 -0.220 0.000 1.040 96 R CB 1.740 31.952 30.300 -0.146 0.000 1.176 96 R HN 0.094 nan 8.270 nan 0.000 0.518 97 P HA 0.066 nan 4.420 nan 0.000 0.274 97 P C -0.123 177.024 177.300 -0.254 0.000 1.260 97 P CA -0.870 62.081 63.100 -0.249 0.000 0.793 97 P CB 0.525 32.088 31.700 -0.228 0.000 1.048 98 L N 2.222 123.320 121.223 -0.208 0.000 2.640 98 L HA -0.091 4.249 4.340 -0.000 0.000 0.280 98 L C 0.721 177.437 176.870 -0.256 0.000 1.229 98 L CA 0.922 55.624 54.840 -0.230 0.000 0.919 98 L CB -1.286 40.664 42.059 -0.182 0.000 1.168 98 L HN 0.407 nan 8.230 nan 0.000 0.496 99 L N 2.142 123.185 121.223 -0.299 0.000 4.982 99 L HA -0.299 4.041 4.340 -0.000 0.000 0.402 99 L C 0.996 177.819 176.870 -0.078 0.000 0.863 99 L CA 0.755 55.440 54.840 -0.258 0.000 1.876 99 L CB -1.999 39.775 42.059 -0.475 0.000 1.554 99 L HN 0.883 nan 8.230 nan 0.000 0.603 100 A N 0.215 122.956 122.820 -0.132 0.000 2.310 100 A HA 0.489 4.809 4.320 -0.000 0.000 0.260 100 A C 1.009 178.605 177.584 0.020 0.000 1.112 100 A CA 0.787 52.788 52.037 -0.060 0.000 0.804 100 A CB -0.085 18.717 19.000 -0.330 0.000 1.081 100 A HN 0.550 nan 8.150 nan 0.000 0.499 101 N N -0.367 118.370 118.700 0.061 0.000 2.714 101 N HA -0.168 4.571 4.740 -0.000 0.000 0.252 101 N C -0.604 174.854 175.510 -0.088 0.000 1.014 101 N CA 1.020 53.996 53.050 -0.123 0.000 0.735 101 N CB -0.806 37.515 38.487 -0.276 0.000 0.924 101 N HN 0.670 nan 8.380 nan 0.000 0.540 102 D N 1.023 121.449 120.400 0.043 0.000 2.982 102 D HA 0.118 4.758 4.640 -0.000 0.000 0.238 102 D C -0.096 176.131 176.300 -0.121 0.000 1.168 102 D CA -0.037 54.009 54.000 0.077 0.000 0.947 102 D CB -0.270 40.678 40.800 0.246 0.000 1.147 102 D HN 0.578 nan 8.370 nan 0.000 0.450 103 L N -2.145 118.899 121.223 -0.297 0.000 2.341 103 L HA 0.737 5.077 4.340 -0.000 0.000 0.267 103 L C -0.732 176.048 176.870 -0.150 0.000 1.009 103 L CA -1.116 53.584 54.840 -0.234 0.000 0.819 103 L CB 2.313 44.180 42.059 -0.319 0.000 1.323 103 L HN -0.087 nan 8.230 nan 0.000 0.425 104 M N 3.094 122.700 119.600 0.011 0.000 2.371 104 M HA 0.507 4.987 4.480 -0.000 0.000 0.287 104 M C -2.316 174.103 176.300 0.199 0.000 1.149 104 M CA -0.485 54.909 55.300 0.157 0.000 0.929 104 M CB 2.470 35.133 32.600 0.104 0.000 1.683 104 M HN 0.742 nan 8.290 nan 0.000 0.470 105 L N 5.461 126.855 121.223 0.284 0.000 2.275 105 L HA 0.539 4.878 4.340 -0.000 0.000 0.288 105 L C -0.746 176.306 176.870 0.303 0.000 1.046 105 L CA -0.494 54.466 54.840 0.200 0.000 0.805 105 L CB 1.482 43.494 42.059 -0.079 0.000 1.193 105 L HN 0.668 nan 8.230 nan 0.000 0.426 106 I N 4.054 124.769 120.570 0.242 0.000 2.339 106 I HA 0.247 4.416 4.170 -0.000 0.000 0.290 106 I C 0.073 176.278 176.117 0.147 0.000 0.994 106 I CA -0.559 60.812 61.300 0.118 0.000 1.191 106 I CB 1.510 39.386 38.000 -0.207 0.000 1.343 106 I HN 0.525 nan 8.210 nan 0.000 0.458 107 K N 7.422 127.755 120.400 -0.111 0.000 2.262 107 K HA 0.462 4.782 4.320 -0.000 0.000 0.282 107 K C -0.734 175.627 176.600 -0.399 0.000 1.066 107 K CA -0.540 55.277 56.287 -0.784 0.000 0.901 107 K CB 0.726 32.512 32.500 -1.191 0.000 1.089 107 K HN 0.520 nan 8.250 nan 0.000 0.476 108 L N 4.041 125.048 121.223 -0.361 0.000 2.439 108 L HA 0.021 4.361 4.340 -0.000 0.000 0.269 108 L C 1.211 177.970 176.870 -0.184 0.000 1.179 108 L CA -0.504 54.226 54.840 -0.184 0.000 0.828 108 L CB 0.587 42.572 42.059 -0.123 0.000 1.106 108 L HN 0.757 nan 8.230 nan 0.000 0.467 109 D N 0.884 121.221 120.400 -0.104 0.000 2.088 109 D HA -0.153 4.487 4.640 -0.000 0.000 0.191 109 D C 0.690 176.938 176.300 -0.087 0.000 0.992 109 D CA 1.455 55.402 54.000 -0.088 0.000 0.831 109 D CB 0.202 40.972 40.800 -0.051 0.000 0.973 109 D HN 0.595 nan 8.370 nan 0.000 0.447 110 E N 0.786 120.948 120.200 -0.065 0.000 2.133 110 E HA 0.238 4.588 4.350 -0.000 0.000 0.274 110 E C -0.673 175.899 176.600 -0.046 0.000 0.930 110 E CA -0.358 56.012 56.400 -0.050 0.000 0.770 110 E CB 1.292 30.973 29.700 -0.032 0.000 1.104 110 E HN -0.092 nan 8.360 nan 0.000 0.403 111 S N 3.442 119.117 115.700 -0.042 0.000 2.558 111 S HA 0.032 4.502 4.470 -0.000 0.000 0.293 111 S C 0.327 174.926 174.600 -0.002 0.000 1.292 111 S CA -0.294 57.898 58.200 -0.013 0.000 1.063 111 S CB 0.110 63.316 63.200 0.010 0.000 0.831 111 S HN 0.444 nan 8.310 nan 0.000 0.499 112 V N 3.074 122.994 119.914 0.011 0.000 2.973 112 V HA 0.716 4.835 4.120 -0.000 0.000 0.314 112 V C 0.216 176.313 176.094 0.005 0.000 1.066 112 V CA -0.861 61.444 62.300 0.008 0.000 1.021 112 V CB 1.461 33.294 31.823 0.018 0.000 1.076 112 V HN 0.809 nan 8.190 nan 0.000 0.462 113 S N 1.437 117.137 115.700 0.001 0.000 2.438 113 S HA 0.324 4.794 4.470 -0.000 0.000 0.316 113 S C -0.150 174.448 174.600 -0.003 0.000 1.084 113 S CA -0.462 57.735 58.200 -0.005 0.000 1.107 113 S CB 0.307 63.503 63.200 -0.008 0.000 0.981 113 S HN 0.857 nan 8.310 nan 0.000 0.466 114 E N 2.784 122.982 120.200 -0.003 0.000 2.562 114 E HA -0.005 4.345 4.350 -0.000 0.000 0.241 114 E C 0.727 177.324 176.600 -0.006 0.000 1.136 114 E CA -0.043 56.358 56.400 0.002 0.000 0.952 114 E CB 0.142 29.843 29.700 0.002 0.000 0.975 114 E HN 0.607 nan 8.360 nan 0.000 0.494 115 S N 2.280 117.974 115.700 -0.010 0.000 2.566 115 S HA 0.096 4.566 4.470 -0.000 0.000 0.277 115 S C 0.982 175.563 174.600 -0.032 0.000 1.150 115 S CA -0.558 57.629 58.200 -0.023 0.000 1.032 115 S CB 1.190 64.372 63.200 -0.029 0.000 1.157 115 S HN 0.469 nan 8.310 nan 0.000 0.507 116 D N 0.379 120.748 120.400 -0.052 0.000 2.149 116 D HA -0.054 4.586 4.640 -0.000 0.000 0.201 116 D C 1.679 177.929 176.300 -0.084 0.000 0.972 116 D CA 1.923 55.883 54.000 -0.067 0.000 0.835 116 D CB -0.270 40.479 40.800 -0.086 0.000 0.966 116 D HN 0.768 nan 8.370 nan 0.000 0.476 117 T N -1.932 112.561 114.554 -0.102 0.000 3.105 117 T HA 0.323 4.673 4.350 -0.000 0.000 0.253 117 T C 0.872 175.563 174.700 -0.015 0.000 1.047 117 T CA -0.274 61.777 62.100 -0.082 0.000 0.944 117 T CB 0.223 68.965 68.868 -0.210 0.000 1.016 117 T HN -0.003 nan 8.240 nan 0.000 0.544 118 I N 1.479 122.036 120.570 -0.022 0.000 2.542 118 I HA 0.482 4.652 4.170 -0.000 0.000 0.278 118 I C -0.487 175.638 176.117 0.013 0.000 1.069 118 I CA -0.763 60.537 61.300 0.000 0.000 1.100 118 I CB 1.623 39.632 38.000 0.016 0.000 1.204 118 I HN 0.064 nan 8.210 nan 0.000 0.470 119 R N 3.516 124.033 120.500 0.028 0.000 2.795 119 R HA 0.661 5.001 4.340 -0.000 0.000 0.275 119 R C -0.378 176.028 176.300 0.176 0.000 0.981 119 R CA -0.411 55.737 56.100 0.080 0.000 0.917 119 R CB 2.286 32.633 30.300 0.078 0.000 1.202 119 R HN 0.633 nan 8.270 nan 0.000 0.469 120 S N 2.939 118.738 115.700 0.165 0.000 2.646 120 S HA 0.496 4.965 4.470 -0.000 0.000 0.276 120 S C -0.001 174.730 174.600 0.220 0.000 1.222 120 S CA -0.784 57.539 58.200 0.205 0.000 1.014 120 S CB 1.077 64.355 63.200 0.130 0.000 0.991 120 S HN 0.584 nan 8.310 nan 0.000 0.533 121 I N 1.168 121.833 120.570 0.158 0.000 2.846 121 I HA 0.571 4.740 4.170 -0.000 0.000 0.307 121 I C -0.431 175.628 176.117 -0.096 0.000 1.053 121 I CA -0.623 60.639 61.300 -0.064 0.000 1.050 121 I CB 2.245 39.964 38.000 -0.469 0.000 1.239 121 I HN 0.962 nan 8.210 nan 0.000 0.439 122 S N 5.998 121.601 115.700 -0.161 0.000 2.617 122 S HA 0.615 5.084 4.470 -0.000 0.000 0.283 122 S C -0.415 174.184 174.600 -0.001 0.000 1.189 122 S CA -0.783 57.379 58.200 -0.064 0.000 1.036 122 S CB 1.469 64.635 63.200 -0.057 0.000 1.014 122 S HN 0.469 nan 8.310 nan 0.000 0.522 123 I N 1.879 122.493 120.570 0.074 0.000 2.365 123 I HA 0.382 4.552 4.170 -0.000 0.000 0.291 123 I C 0.818 177.031 176.117 0.161 0.000 1.004 123 I CA -0.581 60.778 61.300 0.098 0.000 1.311 123 I CB 0.965 39.015 38.000 0.084 0.000 1.401 123 I HN 0.871 nan 8.210 nan 0.000 0.491 124 A N 5.340 128.239 122.820 0.131 0.000 2.540 124 A HA 0.299 4.619 4.320 -0.000 0.000 0.239 124 A C 0.560 178.097 177.584 -0.078 0.000 1.061 124 A CA 0.017 52.030 52.037 -0.040 0.000 0.758 124 A CB 0.016 18.935 19.000 -0.136 0.000 0.991 124 A HN 0.817 nan 8.150 nan 0.000 0.502 128 c N 2.192 120.678 118.600 -0.189 0.000 2.398 128 c HA 0.510 5.080 4.570 -0.000 0.000 0.364 128 c C -1.988 171.940 174.090 -0.270 0.000 1.219 128 c CA -0.916 55.275 56.329 -0.230 0.000 2.312 128 c CB -0.010 42.391 42.510 -0.182 0.000 2.428 128 c HN 0.582 nan 8.230 nan 0.000 0.564 129 P HA 0.078 nan 4.420 nan 0.000 0.264 129 P C 0.059 177.224 177.300 -0.226 0.000 1.173 129 P CA 0.665 63.511 63.100 -0.423 0.000 0.761 129 P CB 0.304 31.529 31.700 -0.792 0.000 0.794 133 G N 1.196 109.999 108.800 0.005 0.000 2.320 133 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 133 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 133 G C 0.492 175.391 174.900 -0.002 0.000 1.033 133 G CA 0.466 45.567 45.100 0.002 0.000 0.620 133 G HN 1.358 nan 8.290 nan 0.000 0.517 134 N N 1.310 120.003 118.700 -0.013 0.000 2.412 134 N HA 0.283 5.023 4.740 -0.000 0.000 0.254 134 N C 0.053 175.557 175.510 -0.010 0.000 1.232 134 N CA 1.194 54.232 53.050 -0.019 0.000 0.880 134 N CB 0.916 39.379 38.487 -0.040 0.000 1.076 134 N HN 0.409 nan 8.380 nan 0.000 0.458 135 S N 2.769 118.465 115.700 -0.008 0.000 2.480 135 S HA 0.514 4.984 4.470 -0.000 0.000 0.286 135 S C -0.307 174.289 174.600 -0.007 0.000 1.180 135 S CA -0.608 57.591 58.200 -0.003 0.000 1.075 135 S CB 0.085 63.286 63.200 0.002 0.000 0.996 135 S HN 0.544 nan 8.310 nan 0.000 0.487 136 c N 3.971 122.564 118.600 -0.012 0.000 2.973 136 c HA 0.801 5.371 4.570 -0.000 0.000 0.329 136 c C -0.378 173.702 174.090 -0.016 0.000 1.327 136 c CA -0.969 55.347 56.329 -0.020 0.000 1.632 136 c CB 1.007 43.490 42.510 -0.044 0.000 2.098 136 c HN 0.929 nan 8.230 nan 0.000 0.469 137 L N 1.351 122.568 121.223 -0.009 0.000 2.354 137 L HA 0.958 5.298 4.340 -0.000 0.000 0.269 137 L C -0.730 176.144 176.870 0.008 0.000 1.005 137 L CA -0.214 54.632 54.840 0.010 0.000 0.819 137 L CB 1.762 43.846 42.059 0.041 0.000 1.311 137 L HN 0.704 nan 8.230 nan 0.000 0.423 138 V N 2.713 122.639 119.914 0.020 0.000 2.925 138 V HA 0.956 5.076 4.120 -0.000 0.000 0.311 138 V C -1.069 175.045 176.094 0.033 0.000 1.104 138 V CA 0.501 62.827 62.300 0.043 0.000 0.954 138 V CB 2.361 34.226 31.823 0.070 0.000 1.022 138 V HN 1.108 nan 8.190 nan 0.000 0.427 139 S N 3.220 118.935 115.700 0.025 0.000 2.588 139 S HA 1.060 5.530 4.470 -0.000 0.000 0.275 139 S C -0.232 174.296 174.600 -0.120 0.000 1.130 139 S CA -0.195 57.963 58.200 -0.071 0.000 0.855 139 S CB 1.634 64.773 63.200 -0.100 0.000 1.116 139 S HN 2.357 nan 8.310 nan 0.000 0.472 140 G N -0.265 108.378 108.800 -0.261 0.000 2.328 140 G HA2 0.395 4.355 3.960 -0.000 0.000 0.295 140 G HA3 0.395 4.355 3.960 -0.000 0.000 0.295 140 G C -1.311 173.416 174.900 -0.288 0.000 1.413 140 G CA -0.812 44.138 45.100 -0.251 0.000 0.817 140 G HN 0.651 nan 8.290 nan 0.000 0.546 141 W N 1.155 122.438 121.300 -0.027 0.000 3.223 141 W HA 0.372 5.032 4.660 -0.000 0.000 0.389 141 W C 1.133 177.643 176.519 -0.014 0.000 1.118 141 W CA -0.129 57.194 57.345 -0.037 0.000 1.902 141 W CB 0.809 30.236 29.460 -0.055 0.000 1.094 141 W HN 0.802 nan 8.180 nan 0.000 0.666 142 G N 0.956 109.853 108.800 0.161 0.000 2.683 142 G HA2 0.272 4.231 3.960 -0.000 0.000 0.260 142 G HA3 0.272 4.231 3.960 -0.000 0.000 0.260 142 G C -0.289 174.667 174.900 0.093 0.000 1.238 142 G CA -0.609 44.564 45.100 0.122 0.000 0.934 142 G HN -0.110 nan 8.290 nan 0.000 0.534 143 L N -0.606 120.665 121.223 0.081 0.000 2.529 143 L HA 0.082 4.422 4.340 -0.000 0.000 0.287 143 L C 0.840 177.740 176.870 0.050 0.000 1.241 143 L CA 0.650 55.529 54.840 0.063 0.000 0.857 143 L CB 0.189 42.283 42.059 0.059 0.000 1.113 143 L HN 0.260 nan 8.230 nan 0.000 0.504 144 L N 1.851 123.099 121.223 0.042 0.000 2.416 144 L HA 0.422 4.761 4.340 -0.000 0.000 0.263 144 L C 1.538 178.426 176.870 0.030 0.000 1.065 144 L CA -0.464 54.395 54.840 0.032 0.000 0.798 144 L CB 0.673 42.749 42.059 0.027 0.000 1.267 144 L HN 0.776 nan 8.230 nan 0.000 0.467 145 A N 0.874 123.709 122.820 0.025 0.000 2.032 145 A HA -0.221 4.098 4.320 -0.000 0.000 0.221 145 A C 1.485 179.083 177.584 0.023 0.000 1.165 145 A CA 2.219 54.270 52.037 0.024 0.000 0.645 145 A CB -1.044 17.968 19.000 0.021 0.000 0.807 145 A HN 0.935 nan 8.150 nan 0.000 0.453 146 N N -0.930 117.784 118.700 0.023 0.000 2.383 146 N HA 0.373 5.112 4.740 -0.000 0.000 0.192 146 N C 0.874 176.399 175.510 0.025 0.000 1.141 146 N CA 0.824 53.888 53.050 0.022 0.000 0.851 146 N CB -0.429 38.070 38.487 0.021 0.000 0.976 146 N HN 0.847 nan 8.380 nan 0.000 0.465 151 M N 3.997 123.626 119.600 0.050 0.000 2.211 151 M HA 0.339 4.819 4.480 -0.000 0.000 0.356 151 M C -1.744 174.596 176.300 0.066 0.000 1.216 151 M CA -1.943 53.397 55.300 0.066 0.000 1.134 151 M CB 0.435 33.075 32.600 0.067 0.000 1.564 151 M HN 0.271 nan 8.290 nan 0.000 0.463 152 P HA 0.266 nan 4.420 nan 0.000 0.276 152 P C 0.300 177.661 177.300 0.101 0.000 1.252 152 P CA -0.147 62.997 63.100 0.073 0.000 0.802 152 P CB 0.469 32.199 31.700 0.050 0.000 1.035 153 T N -2.522 112.074 114.554 0.068 0.000 3.044 153 T HA 0.163 4.513 4.350 -0.000 0.000 0.255 153 T C 1.025 175.776 174.700 0.084 0.000 1.073 153 T CA 0.376 62.516 62.100 0.067 0.000 1.125 153 T CB -0.499 68.393 68.868 0.041 0.000 0.908 153 T HN 0.410 nan 8.240 nan 0.000 0.480 154 V N -1.116 118.809 119.914 0.018 0.000 3.126 154 V HA 0.762 4.881 4.120 -0.000 0.000 0.314 154 V C -0.305 175.600 176.094 -0.315 0.000 1.138 154 V CA -1.965 60.233 62.300 -0.171 0.000 1.034 154 V CB 1.407 32.977 31.823 -0.422 0.000 1.075 154 V HN 0.165 nan 8.190 nan 0.000 0.442 155 L N 2.609 123.423 121.223 -0.682 0.000 2.499 155 L HA 0.319 4.659 4.340 -0.000 0.000 0.273 155 L C 0.224 176.764 176.870 -0.550 0.000 1.195 155 L CA 0.943 55.157 54.840 -1.042 0.000 0.882 155 L CB -0.063 41.392 42.059 -1.007 0.000 1.133 155 L HN 0.819 nan 8.230 nan 0.000 0.483 156 Q N 3.848 123.373 119.800 -0.459 0.000 2.205 156 Q HA 0.425 4.765 4.340 -0.000 0.000 0.249 156 Q C -0.984 174.909 176.000 -0.177 0.000 0.948 156 Q CA -0.304 55.365 55.803 -0.224 0.000 0.895 156 Q CB 1.823 30.475 28.738 -0.143 0.000 1.249 156 Q HN 0.737 nan 8.270 nan 0.000 0.458 157 c N 0.915 119.458 118.600 -0.095 0.000 2.547 157 c HA 0.849 5.419 4.570 -0.000 0.000 0.313 157 c C -0.432 173.646 174.090 -0.020 0.000 1.191 157 c CA -0.543 55.755 56.329 -0.051 0.000 1.474 157 c CB 1.616 44.105 42.510 -0.034 0.000 2.081 157 c HN 0.621 nan 8.230 nan 0.000 0.476 158 V N 3.940 123.853 119.914 -0.002 0.000 3.225 158 V HA 0.535 4.654 4.120 -0.000 0.000 0.293 158 V C -1.543 174.560 176.094 0.015 0.000 1.405 158 V CA -0.494 61.812 62.300 0.009 0.000 1.038 158 V CB 2.745 34.578 31.823 0.016 0.000 1.123 158 V HN 0.973 nan 8.190 nan 0.000 0.447 159 N N 1.503 120.212 118.700 0.015 0.000 2.362 159 N HA 0.817 5.557 4.740 -0.000 0.000 0.298 159 N C -1.135 174.385 175.510 0.016 0.000 1.048 159 N CA -0.335 52.723 53.050 0.013 0.000 0.858 159 N CB 2.094 40.588 38.487 0.012 0.000 1.218 159 N HN 0.742 nan 8.380 nan 0.000 0.488 160 V N -1.392 118.526 119.914 0.008 0.000 2.971 160 V HA 0.732 4.852 4.120 -0.000 0.000 0.309 160 V C -0.495 175.605 176.094 0.010 0.000 1.130 160 V CA -0.837 61.474 62.300 0.018 0.000 0.964 160 V CB 1.837 33.678 31.823 0.031 0.000 1.029 160 V HN 0.537 nan 8.190 nan 0.000 0.427 161 S N 1.554 117.269 115.700 0.025 0.000 2.608 161 S HA 0.704 5.174 4.470 -0.000 0.000 0.291 161 S C -0.084 174.546 174.600 0.050 0.000 1.146 161 S CA -0.639 57.577 58.200 0.026 0.000 1.043 161 S CB 1.776 64.989 63.200 0.022 0.000 1.037 161 S HN 0.853 nan 8.310 nan 0.000 0.520 162 V N 2.728 122.674 119.914 0.053 0.000 2.673 162 V HA 0.100 4.219 4.120 -0.000 0.000 0.303 162 V C 0.199 176.347 176.094 0.089 0.000 1.046 162 V CA -0.065 62.297 62.300 0.103 0.000 1.126 162 V CB 0.555 32.415 31.823 0.061 0.000 0.934 162 V HN 0.637 nan 8.190 nan 0.000 0.487 163 V N 4.505 124.491 119.914 0.120 0.000 2.612 163 V HA 0.379 4.499 4.120 -0.000 0.000 0.301 163 V C 0.513 176.650 176.094 0.072 0.000 1.046 163 V CA -0.468 61.883 62.300 0.085 0.000 0.946 163 V CB 2.060 33.939 31.823 0.093 0.000 1.003 163 V HN 1.076 nan 8.190 nan 0.000 0.459 164 S N 1.908 117.630 115.700 0.036 0.000 2.573 164 S HA 0.067 4.537 4.470 -0.000 0.000 0.277 164 S C 1.044 175.644 174.600 -0.001 0.000 1.346 164 S CA 0.218 58.427 58.200 0.015 0.000 1.034 164 S CB 0.663 63.861 63.200 -0.002 0.000 0.879 164 S HN 0.863 nan 8.310 nan 0.000 0.528 165 E N 0.918 121.109 120.200 -0.015 0.000 2.085 165 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 165 E C 1.912 178.424 176.600 -0.147 0.000 0.994 165 E CA 1.611 57.969 56.400 -0.070 0.000 0.801 165 E CB -0.189 29.488 29.700 -0.039 0.000 0.743 165 E HN 0.910 nan 8.360 nan 0.000 0.453 166 E N -0.115 120.032 120.200 -0.088 0.000 2.023 166 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 166 E C 2.147 178.695 176.600 -0.087 0.000 1.003 166 E CA 1.758 58.105 56.400 -0.088 0.000 0.809 166 E CB -0.022 29.649 29.700 -0.049 0.000 0.755 166 E HN 0.166 nan 8.360 nan 0.000 0.449 167 V N 1.075 120.959 119.914 -0.049 0.000 2.282 167 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 167 V C 2.695 178.773 176.094 -0.026 0.000 1.057 167 V CA 1.827 64.110 62.300 -0.028 0.000 1.032 167 V CB -0.681 31.141 31.823 -0.001 0.000 0.645 167 V HN 0.644 nan 8.190 nan 0.000 0.447 168 c N 0.932 119.508 118.600 -0.039 0.000 2.413 168 c HA -0.152 4.417 4.570 -0.000 0.000 0.276 168 c C 3.317 177.316 174.090 -0.153 0.000 1.248 168 c CA 1.673 58.000 56.329 -0.002 0.000 1.742 168 c CB -1.104 41.396 42.510 -0.017 0.000 2.017 168 c HN 0.779 nan 8.230 nan 0.000 0.481 169 S N 0.009 115.410 115.700 -0.497 0.000 2.406 169 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 169 S C 1.774 176.317 174.600 -0.094 0.000 1.020 169 S CA 1.150 59.012 58.200 -0.563 0.000 0.965 169 S CB -0.473 62.300 63.200 -0.711 0.000 0.798 169 S HN 0.760 nan 8.310 nan 0.000 0.488 170 K N 0.952 121.311 120.400 -0.070 0.000 2.076 170 K HA 0.265 4.585 4.320 -0.000 0.000 0.204 170 K C 2.019 178.620 176.600 0.001 0.000 1.051 170 K CA 0.748 57.026 56.287 -0.016 0.000 0.949 170 K CB -0.372 32.112 32.500 -0.026 0.000 0.726 170 K HN 0.264 nan 8.250 nan 0.000 0.443 171 L N -0.071 121.151 121.223 -0.002 0.000 2.265 171 L HA -0.166 4.173 4.340 -0.000 0.000 0.215 171 L C 0.999 177.781 176.870 -0.147 0.000 1.117 171 L CA 1.277 56.073 54.840 -0.073 0.000 0.782 171 L CB 0.085 42.103 42.059 -0.069 0.000 0.914 171 L HN 0.253 nan 8.230 nan 0.000 0.441 172 Y N -2.156 118.186 120.300 0.071 0.000 2.626 172 Y HA 0.150 4.699 4.550 -0.000 0.000 0.248 172 Y C 0.595 176.594 175.900 0.165 0.000 1.147 172 Y CA -1.125 57.062 58.100 0.144 0.000 1.219 172 Y CB 0.382 38.978 38.460 0.227 0.000 1.279 172 Y HN -0.007 nan 8.280 nan 0.000 0.541 173 D N 2.492 123.026 120.400 0.225 0.000 2.472 173 D HA -0.020 4.620 4.640 -0.000 0.000 0.237 173 D C -1.643 174.737 176.300 0.132 0.000 1.141 173 D CA -0.538 53.570 54.000 0.180 0.000 0.875 173 D CB 1.436 42.298 40.800 0.103 0.000 1.192 173 D HN 0.142 nan 8.370 nan 0.000 0.450 174 P HA 0.145 nan 4.420 nan 0.000 0.266 174 P C 1.312 178.695 177.300 0.137 0.000 1.381 174 P CA -0.042 63.131 63.100 0.123 0.000 0.940 174 P CB 0.334 32.077 31.700 0.071 0.000 1.435 175 L N -1.115 120.210 121.223 0.169 0.000 2.478 175 L HA 0.032 4.372 4.340 -0.000 0.000 0.223 175 L C 1.194 178.194 176.870 0.217 0.000 1.140 175 L CA 0.072 55.002 54.840 0.149 0.000 0.842 175 L CB -0.531 41.620 42.059 0.153 0.000 0.953 175 L HN 0.032 nan 8.230 nan 0.000 0.452 176 Y N 0.570 120.990 120.300 0.201 0.000 2.425 176 Y HA 0.182 4.731 4.550 -0.000 0.000 0.331 176 Y C 0.029 176.052 175.900 0.206 0.000 1.157 176 Y CA -0.276 57.941 58.100 0.196 0.000 1.372 176 Y CB 0.339 38.906 38.460 0.179 0.000 1.253 176 Y HN 0.043 nan 8.280 nan 0.000 0.536 177 H N 5.706 124.238 119.070 -0.896 0.000 2.928 177 H HA 0.397 4.953 4.556 -0.000 0.000 0.371 177 H C -2.448 172.385 175.328 -0.825 0.000 1.186 177 H CA -2.547 53.113 56.048 -0.647 0.000 1.134 177 H CB 2.530 32.134 29.762 -0.264 0.000 1.824 177 H HN 0.368 nan 8.280 nan 0.000 0.554 178 P HA -0.072 nan 4.420 nan 0.000 0.231 178 P C 0.215 177.284 177.300 -0.386 0.000 1.158 178 P CA 1.508 64.253 63.100 -0.592 0.000 0.763 178 P CB 0.198 31.572 31.700 -0.543 0.000 0.805 179 S N -1.860 113.666 115.700 -0.291 0.000 2.679 179 S HA 0.281 4.751 4.470 -0.000 0.000 0.233 179 S C 0.556 175.267 174.600 0.184 0.000 0.951 179 S CA -0.327 57.937 58.200 0.108 0.000 0.973 179 S CB -1.041 62.453 63.200 0.489 0.000 0.778 179 S HN 0.072 nan 8.310 nan 0.000 0.477 180 M N -0.372 119.263 119.600 0.059 0.000 2.683 180 M HA 0.858 5.338 4.480 -0.000 0.000 0.274 180 M C -1.482 174.959 176.300 0.236 0.000 1.272 180 M CA -1.241 54.114 55.300 0.090 0.000 0.833 180 M CB 1.608 34.183 32.600 -0.042 0.000 1.708 180 M HN 0.140 nan 8.290 nan 0.000 0.463 181 F N -1.373 118.632 119.950 0.092 0.000 2.693 181 F HA 0.839 5.366 4.527 -0.000 0.000 0.309 181 F C -1.928 173.938 175.800 0.109 0.000 1.129 181 F CA -1.059 57.024 58.000 0.138 0.000 0.948 181 F CB 0.942 40.006 39.000 0.107 0.000 1.315 181 F HN 0.778 nan 8.300 nan 0.000 0.447 182 c N 2.170 120.811 118.600 0.068 0.000 2.397 182 c HA 1.010 5.580 4.570 -0.000 0.000 0.343 182 c C 0.034 174.205 174.090 0.136 0.000 1.188 182 c CA -0.061 56.272 56.329 0.007 0.000 1.992 182 c CB 0.741 43.295 42.510 0.074 0.000 2.358 182 c HN 1.140 nan 8.230 nan 0.000 0.518 183 A N 1.771 124.690 122.820 0.164 0.000 2.547 183 A HA 0.885 5.205 4.320 -0.000 0.000 0.297 183 A C -0.090 177.583 177.584 0.148 0.000 1.056 183 A CA 0.502 52.628 52.037 0.149 0.000 0.688 183 A CB 0.830 19.842 19.000 0.020 0.000 1.282 183 A HN 2.522 nan 8.150 nan 0.000 0.400 184 G N 0.713 109.571 108.800 0.097 0.000 2.484 184 G HA2 0.498 4.458 3.960 -0.000 0.000 0.225 184 G HA3 0.498 4.458 3.960 -0.000 0.000 0.225 184 G C 1.313 176.259 174.900 0.077 0.000 1.250 184 G CA 1.177 46.328 45.100 0.085 0.000 0.926 184 G HN 2.984 nan 8.290 nan 0.000 0.581 185 G N -0.380 108.463 108.800 0.070 0.000 2.370 185 G HA2 0.300 4.260 3.960 -0.000 0.000 0.268 185 G HA3 0.300 4.260 3.960 -0.000 0.000 0.268 185 G C 0.854 175.780 174.900 0.043 0.000 1.122 185 G CA 1.349 46.484 45.100 0.060 0.000 0.963 185 G HN 2.899 nan 8.290 nan 0.000 0.500 186 D N -1.536 118.875 120.400 0.019 0.000 3.015 186 D HA -0.364 4.276 4.640 -0.000 0.000 0.211 186 D C 0.905 177.218 176.300 0.021 0.000 1.178 186 D CA 2.184 56.195 54.000 0.018 0.000 0.905 186 D CB -1.490 39.321 40.800 0.018 0.000 1.057 186 D HN 1.579 nan 8.370 nan 0.000 0.375 187 Q N -1.391 118.424 119.800 0.024 0.000 2.453 187 Q HA -0.259 4.081 4.340 -0.000 0.000 0.294 187 Q C -0.776 175.242 176.000 0.030 0.000 1.295 187 Q CA 1.469 57.288 55.803 0.027 0.000 0.853 187 Q CB -1.084 27.668 28.738 0.023 0.000 1.193 187 Q HN 0.596 nan 8.270 nan 0.000 0.461 188 K N 1.005 121.425 120.400 0.034 0.000 2.211 188 K HA 0.463 4.782 4.320 -0.000 0.000 0.275 188 K C -0.403 176.228 176.600 0.051 0.000 1.024 188 K CA -0.411 55.898 56.287 0.037 0.000 0.887 188 K CB 1.292 33.812 32.500 0.032 0.000 1.084 188 K HN 0.119 nan 8.250 nan 0.000 0.463 189 D N 0.377 120.810 120.400 0.056 0.000 2.725 189 D HA 0.164 4.803 4.640 -0.000 0.000 0.292 189 D C -0.918 175.427 176.300 0.075 0.000 1.288 189 D CA -0.414 53.631 54.000 0.076 0.000 0.784 189 D CB 1.197 42.035 40.800 0.063 0.000 1.308 189 D HN 0.336 nan 8.370 nan 0.000 0.429 190 S N -0.373 115.380 115.700 0.088 0.000 2.661 190 S HA 0.704 5.174 4.470 -0.000 0.000 0.265 190 S C -0.087 174.538 174.600 0.041 0.000 1.225 190 S CA -0.587 57.654 58.200 0.068 0.000 0.986 190 S CB 1.216 64.455 63.200 0.065 0.000 1.008 190 S HN 0.776 nan 8.310 nan 0.000 0.565 191 C N 0.085 119.412 119.300 0.045 0.000 3.314 191 C HA 0.499 4.958 4.460 -0.000 0.000 0.344 191 C C -1.476 173.555 174.990 0.068 0.000 1.461 191 C CA -0.976 58.072 59.018 0.050 0.000 1.249 191 C CB -0.133 27.638 27.740 0.051 0.000 1.632 191 C HN 0.933 nan 8.230 nan 0.000 0.452 192 N N 1.012 119.759 118.700 0.077 0.000 2.292 192 N HA 0.400 5.140 4.740 -0.000 0.000 0.258 192 N C 0.982 176.557 175.510 0.109 0.000 1.261 192 N CA 2.221 55.330 53.050 0.099 0.000 0.845 192 N CB 0.217 38.758 38.487 0.090 0.000 1.064 192 N HN 1.574 nan 8.380 nan 0.000 0.471 193 G N 1.241 110.121 108.800 0.133 0.000 2.195 193 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.224 193 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.224 193 G C 0.297 175.274 174.900 0.128 0.000 0.990 193 G CA 0.004 45.185 45.100 0.135 0.000 0.639 193 G HN 0.587 nan 8.290 nan 0.000 0.514 194 D N 0.809 121.277 120.400 0.113 0.000 2.398 194 D HA 0.257 4.897 4.640 -0.000 0.000 0.210 194 D C 1.126 177.479 176.300 0.088 0.000 1.094 194 D CA 0.369 54.428 54.000 0.099 0.000 0.839 194 D CB 0.452 41.300 40.800 0.080 0.000 0.963 194 D HN 0.300 nan 8.370 nan 0.000 0.506 195 S N -0.305 115.456 115.700 0.101 0.000 2.558 195 S HA 0.293 4.763 4.470 -0.000 0.000 0.291 195 S C 1.586 176.185 174.600 -0.001 0.000 1.306 195 S CA 0.896 59.145 58.200 0.082 0.000 1.056 195 S CB 0.873 64.158 63.200 0.140 0.000 0.836 195 S HN 0.483 nan 8.310 nan 0.000 0.504 196 G N 2.160 110.952 108.800 -0.014 0.000 2.212 196 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.266 196 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.266 196 G C 0.474 175.403 174.900 0.049 0.000 0.978 196 G CA 0.054 45.144 45.100 -0.017 0.000 0.632 196 G HN 1.147 nan 8.290 nan 0.000 0.537 197 G N 0.777 109.624 108.800 0.079 0.000 2.664 197 G HA2 0.509 4.469 3.960 -0.000 0.000 0.242 197 G HA3 0.509 4.469 3.960 -0.000 0.000 0.242 197 G C -1.668 173.317 174.900 0.141 0.000 1.225 197 G CA -0.001 45.166 45.100 0.111 0.000 0.849 197 G HN 0.387 nan 8.290 nan 0.000 0.581 198 P HA 0.298 nan 4.420 nan 0.000 0.282 198 P C -1.042 176.320 177.300 0.104 0.000 1.249 198 P CA -0.572 62.605 63.100 0.128 0.000 0.806 198 P CB 1.976 33.768 31.700 0.154 0.000 0.984 199 L N 4.302 125.560 121.223 0.058 0.000 2.388 199 L HA 0.383 4.722 4.340 -0.000 0.000 0.267 199 L C -0.778 176.075 176.870 -0.029 0.000 0.995 199 L CA -0.699 54.124 54.840 -0.028 0.000 0.864 199 L CB 0.473 42.438 42.059 -0.157 0.000 1.216 199 L HN 0.149 nan 8.230 nan 0.000 0.430 200 I N 3.781 124.327 120.570 -0.039 0.000 2.365 200 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 200 I C -0.378 175.719 176.117 -0.033 0.000 1.004 200 I CA -0.431 60.826 61.300 -0.071 0.000 1.311 200 I CB 1.012 38.955 38.000 -0.094 0.000 1.401 200 I HN 0.567 nan 8.210 nan 0.000 0.491 201 c N 4.673 123.261 118.600 -0.019 0.000 2.407 201 c HA 0.345 4.914 4.570 -0.000 0.000 0.328 201 c C 0.466 174.582 174.090 0.043 0.000 1.137 201 c CA -0.876 55.446 56.329 -0.013 0.000 1.390 201 c CB -0.771 41.702 42.510 -0.062 0.000 1.989 201 c HN 0.988 nan 8.230 nan 0.000 0.432 202 N N 2.540 121.268 118.700 0.047 0.000 2.746 202 N HA -0.100 4.640 4.740 -0.000 0.000 0.250 202 N C 0.454 176.062 175.510 0.163 0.000 1.055 202 N CA 0.846 53.951 53.050 0.091 0.000 0.699 202 N CB -0.942 37.597 38.487 0.087 0.000 0.919 202 N HN 1.485 nan 8.380 nan 0.000 0.548 209 L N 2.606 123.794 121.223 -0.058 0.000 2.407 209 L HA 0.302 4.641 4.340 -0.000 0.000 0.282 209 L C 0.764 177.640 176.870 0.010 0.000 1.110 209 L CA 0.524 55.306 54.840 -0.095 0.000 0.863 209 L CB 0.864 42.861 42.059 -0.104 0.000 1.207 209 L HN 0.804 nan 8.230 nan 0.000 0.454 210 Q N 3.459 123.265 119.800 0.010 0.000 2.259 210 Q HA 0.394 4.734 4.340 -0.000 0.000 0.201 210 Q C 0.516 176.607 176.000 0.152 0.000 0.938 210 Q CA 0.900 56.702 55.803 -0.000 0.000 0.872 210 Q CB 0.508 29.199 28.738 -0.079 0.000 0.971 210 Q HN 0.832 nan 8.270 nan 0.000 0.494 211 G N -1.309 107.639 108.800 0.247 0.000 2.663 211 G HA2 0.560 4.520 3.960 -0.000 0.000 0.299 211 G HA3 0.560 4.520 3.960 -0.000 0.000 0.299 211 G C -1.914 173.147 174.900 0.268 0.000 1.372 211 G CA -0.815 44.514 45.100 0.382 0.000 0.781 211 G HN 0.071 nan 8.290 nan 0.000 0.491 212 L N 0.277 121.668 121.223 0.279 0.000 2.362 212 L HA 0.477 4.817 4.340 -0.000 0.000 0.271 212 L C 0.057 177.054 176.870 0.213 0.000 1.002 212 L CA -1.182 53.785 54.840 0.212 0.000 0.818 212 L CB 2.395 44.527 42.059 0.121 0.000 1.298 212 L HN 0.285 nan 8.230 nan 0.000 0.420 213 V N 2.099 122.122 119.914 0.182 0.000 2.452 213 V HA -0.058 4.062 4.120 -0.000 0.000 0.286 213 V C 0.880 176.949 176.094 -0.041 0.000 0.995 213 V CA 0.784 63.060 62.300 -0.039 0.000 1.116 213 V CB 0.623 32.471 31.823 0.043 0.000 0.954 213 V HN 0.973 nan 8.190 nan 0.000 0.473 214 S N 4.666 120.271 115.700 -0.158 0.000 2.583 214 S HA 0.444 4.914 4.470 -0.000 0.000 0.203 214 S C 0.150 174.854 174.600 0.172 0.000 0.952 214 S CA 0.434 58.691 58.200 0.095 0.000 0.887 214 S CB 0.321 63.542 63.200 0.035 0.000 0.857 214 S HN 0.745 nan 8.310 nan 0.000 0.611 215 F N -1.529 118.316 119.950 -0.175 0.000 2.985 215 F HA 0.806 5.333 4.527 -0.000 0.000 0.322 215 F C -0.413 175.289 175.800 -0.163 0.000 1.187 215 F CA -0.318 57.596 58.000 -0.144 0.000 0.910 215 F CB 0.986 39.907 39.000 -0.132 0.000 1.411 215 F HN 0.424 nan 8.300 nan 0.000 0.492 216 G N 0.728 109.676 108.800 0.246 0.000 2.387 216 G HA2 0.396 4.356 3.960 -0.000 0.000 0.294 216 G HA3 0.396 4.356 3.960 -0.000 0.000 0.294 216 G C -2.188 172.883 174.900 0.285 0.000 1.509 216 G CA -1.322 43.891 45.100 0.187 0.000 0.806 216 G HN 0.763 nan 8.290 nan 0.000 0.546 217 K N -0.504 120.065 120.400 0.281 0.000 2.286 217 K HA 0.560 4.879 4.320 -0.000 0.000 0.256 217 K C 0.335 176.994 176.600 0.099 0.000 0.999 217 K CA 0.510 56.894 56.287 0.161 0.000 0.908 217 K CB 0.993 33.544 32.500 0.085 0.000 0.981 217 K HN 0.821 nan 8.250 nan 0.000 0.500 218 A N 2.200 125.060 122.820 0.068 0.000 2.401 218 A HA 0.521 4.841 4.320 -0.000 0.000 0.310 218 A C -2.088 175.517 177.584 0.036 0.000 1.075 218 A CA -1.399 50.668 52.037 0.051 0.000 0.746 218 A CB 0.716 19.744 19.000 0.047 0.000 1.277 218 A HN 0.618 nan 8.150 nan 0.000 0.425 219 P HA 0.126 nan 4.420 nan 0.000 0.323 219 P C 1.062 178.385 177.300 0.039 0.000 1.435 219 P CA 0.882 64.003 63.100 0.034 0.000 0.853 219 P CB -0.322 31.395 31.700 0.028 0.000 2.066 220 G N -0.341 108.482 108.800 0.039 0.000 2.468 220 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.311 220 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.311 220 G C 0.191 175.110 174.900 0.031 0.000 0.942 220 G CA 0.563 45.685 45.100 0.036 0.000 0.893 220 G HN 0.611 nan 8.290 nan 0.000 0.513 221 Q N -0.972 118.846 119.800 0.031 0.000 2.293 221 Q HA 0.465 4.804 4.340 -0.000 0.000 0.251 221 Q C 0.555 176.569 176.000 0.023 0.000 0.930 221 Q CA -0.834 54.983 55.803 0.023 0.000 0.893 221 Q CB 1.973 30.723 28.738 0.019 0.000 1.215 221 Q HN 0.113 nan 8.270 nan 0.000 0.425 222 V N 2.010 121.934 119.914 0.017 0.000 2.585 222 V HA 0.118 4.238 4.120 -0.000 0.000 0.296 222 V C 1.310 177.411 176.094 0.012 0.000 1.035 222 V CA 1.680 63.989 62.300 0.016 0.000 1.084 222 V CB 0.456 32.286 31.823 0.012 0.000 0.953 222 V HN 1.146 nan 8.190 nan 0.000 0.483 223 G N 3.899 112.709 108.800 0.016 0.000 2.184 223 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.264 223 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.264 223 G C 0.015 174.919 174.900 0.006 0.000 0.975 223 G CA 0.067 45.172 45.100 0.009 0.000 0.642 223 G HN 1.044 nan 8.290 nan 0.000 0.536 224 V N 2.135 122.062 119.914 0.021 0.000 2.327 224 V HA 0.428 4.547 4.120 -0.000 0.000 0.272 224 V C -1.498 174.647 176.094 0.084 0.000 1.019 224 V CA -1.390 60.926 62.300 0.027 0.000 0.814 224 V CB 1.515 33.344 31.823 0.009 0.000 1.040 224 V HN 0.236 nan 8.190 nan 0.000 0.440 225 P HA 0.269 nan 4.420 nan 0.000 0.272 225 P C 0.335 177.715 177.300 0.134 0.000 1.240 225 P CA 0.259 63.440 63.100 0.135 0.000 0.791 225 P CB 1.242 33.028 31.700 0.143 0.000 0.978 226 G N -0.363 108.459 108.800 0.037 0.000 2.477 226 G HA2 0.496 4.456 3.960 -0.000 0.000 0.304 226 G HA3 0.496 4.456 3.960 -0.000 0.000 0.304 226 G C -0.762 173.878 174.900 -0.434 0.000 1.175 226 G CA -0.572 44.422 45.100 -0.175 0.000 0.907 226 G HN 0.343 nan 8.290 nan 0.000 0.509 227 V N 0.359 119.761 119.914 -0.854 0.000 2.532 227 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 227 V C -0.976 174.466 176.094 -1.088 0.000 1.041 227 V CA -0.512 61.160 62.300 -1.046 0.000 0.926 227 V CB 1.030 31.835 31.823 -1.698 0.000 0.992 227 V HN 0.614 nan 8.190 nan 0.000 0.457 228 Y N 0.170 120.032 120.300 -0.731 0.000 2.524 228 Y HA 0.440 4.989 4.550 -0.000 0.000 0.347 228 Y C 0.632 176.294 175.900 -0.397 0.000 1.005 228 Y CA -0.849 56.897 58.100 -0.591 0.000 1.025 228 Y CB 1.950 39.887 38.460 -0.871 0.000 1.275 228 Y HN 0.560 nan 8.280 nan 0.000 0.460 229 T N 1.770 116.352 114.554 0.046 0.000 2.888 229 T HA -0.029 4.321 4.350 -0.000 0.000 0.301 229 T C 0.259 175.216 174.700 0.428 0.000 1.001 229 T CA -0.155 62.058 62.100 0.188 0.000 1.147 229 T CB -0.065 68.886 68.868 0.138 0.000 0.931 229 T HN 0.396 nan 8.240 nan 0.000 0.541 230 N N 3.329 122.332 118.700 0.506 0.000 2.895 230 N HA 0.129 4.869 4.740 -0.000 0.000 0.277 230 N C 1.180 176.910 175.510 0.366 0.000 1.185 230 N CA -0.297 53.069 53.050 0.527 0.000 1.106 230 N CB -0.512 38.201 38.487 0.376 0.000 1.422 230 N HN 0.550 nan 8.380 nan 0.000 0.521 231 L N 0.542 121.983 121.223 0.363 0.000 2.129 231 L HA -0.259 4.080 4.340 -0.000 0.000 0.212 231 L C 2.433 179.417 176.870 0.190 0.000 1.087 231 L CA 0.924 55.967 54.840 0.338 0.000 0.757 231 L CB -0.784 41.418 42.059 0.240 0.000 0.896 231 L HN 0.624 nan 8.230 nan 0.000 0.434 232 c N -1.066 117.561 118.600 0.044 0.000 2.413 232 c HA -0.073 4.497 4.570 -0.000 0.000 0.292 232 c C 2.306 176.340 174.090 -0.094 0.000 1.435 232 c CA 0.039 56.342 56.329 -0.043 0.000 1.791 232 c CB -0.843 41.595 42.510 -0.121 0.000 1.784 232 c HN 0.356 nan 8.230 nan 0.000 0.548 233 K N 0.071 120.360 120.400 -0.184 0.000 2.379 233 K HA 0.196 4.516 4.320 -0.000 0.000 0.194 233 K C 0.343 176.563 176.600 -0.632 0.000 1.031 233 K CA 0.624 56.618 56.287 -0.488 0.000 1.037 233 K CB -0.137 31.904 32.500 -0.765 0.000 0.824 233 K HN 0.657 nan 8.250 nan 0.000 0.516 234 F N 0.843 120.837 119.950 0.073 0.000 2.735 234 F HA 0.078 4.605 4.527 -0.000 0.000 0.304 234 F C 1.814 177.735 175.800 0.202 0.000 1.119 234 F CA -0.244 57.851 58.000 0.159 0.000 1.280 234 F CB -0.174 38.923 39.000 0.161 0.000 0.994 234 F HN -0.104 nan 8.300 nan 0.000 0.520 235 T N -2.152 112.532 114.554 0.217 0.000 2.622 235 T HA -0.291 4.058 4.350 -0.000 0.000 0.266 235 T C 1.855 176.645 174.700 0.150 0.000 1.047 235 T CA 1.842 64.034 62.100 0.154 0.000 1.159 235 T CB -0.479 68.432 68.868 0.072 0.000 0.863 235 T HN 0.425 nan 8.240 nan 0.000 0.422 236 E N -0.116 120.165 120.200 0.135 0.000 2.097 236 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 236 E C 1.935 178.636 176.600 0.169 0.000 1.000 236 E CA 1.594 58.066 56.400 0.119 0.000 0.804 236 E CB -0.428 29.337 29.700 0.107 0.000 0.740 236 E HN 0.744 nan 8.360 nan 0.000 0.454 237 W N 1.101 122.458 121.300 0.095 0.000 2.354 237 W HA -0.132 4.527 4.660 -0.001 0.000 0.315 237 W C 1.924 178.450 176.519 0.011 0.000 1.206 237 W CA 1.855 59.249 57.345 0.081 0.000 1.290 237 W CB -0.339 29.248 29.460 0.211 0.000 1.152 237 W HN 0.055 nan 8.180 nan 0.000 0.489 238 I N 0.541 121.252 120.570 0.234 0.000 2.248 238 I HA -0.310 3.859 4.170 -0.000 0.000 0.248 238 I C 2.237 178.170 176.117 -0.306 0.000 1.107 238 I CA 1.781 63.026 61.300 -0.093 0.000 1.373 238 I CB -0.666 37.392 38.000 0.096 0.000 1.055 238 I HN 0.053 nan 8.210 nan 0.000 0.418 239 E N 1.401 121.504 120.200 -0.163 0.000 2.008 239 E HA -0.218 4.131 4.350 -0.000 0.000 0.191 239 E C 2.090 178.542 176.600 -0.247 0.000 0.986 239 E CA 1.301 57.596 56.400 -0.176 0.000 0.807 239 E CB -0.155 29.503 29.700 -0.070 0.000 0.766 239 E HN 0.187 nan 8.360 nan 0.000 0.450 240 K N -0.706 119.568 120.400 -0.209 0.000 2.228 240 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 240 K C 1.688 178.092 176.600 -0.327 0.000 1.045 240 K CA 1.763 57.925 56.287 -0.209 0.000 0.931 240 K CB -0.115 32.300 32.500 -0.141 0.000 0.727 240 K HN 0.126 nan 8.250 nan 0.000 0.458 241 T N -0.360 113.860 114.554 -0.556 0.000 2.837 241 T HA -0.040 4.310 4.350 -0.000 0.000 0.248 241 T C 1.748 176.029 174.700 -0.698 0.000 1.033 241 T CA 0.989 62.676 62.100 -0.688 0.000 1.150 241 T CB -0.094 68.087 68.868 -1.145 0.000 0.865 241 T HN -0.040 nan 8.240 nan 0.000 0.425 242 V N 1.563 120.911 119.914 -0.943 0.000 2.282 242 V HA -0.205 3.914 4.120 -0.000 0.000 0.249 242 V C 2.455 178.289 176.094 -0.435 0.000 1.057 242 V CA 1.835 63.400 62.300 -1.226 0.000 1.032 242 V CB -0.530 30.640 31.823 -1.088 0.000 0.645 242 V HN 0.349 nan 8.190 nan 0.000 0.447 243 Q N 0.059 119.691 119.800 -0.280 0.000 1.638 243 Q HA 0.237 4.576 4.340 -0.000 0.000 0.436 243 Q C 1.256 177.233 176.000 -0.039 0.000 0.941 243 Q CA 1.268 57.016 55.803 -0.092 0.000 0.899 243 Q CB -0.843 27.850 28.738 -0.076 0.000 0.930 243 Q HN 0.585 nan 8.270 nan 0.000 0.401 244 A N 0.000 122.786 122.820 -0.057 0.000 2.254 244 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 244 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 244 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486