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 3m22_1_A DATA FIRST_RESID 3 DATA SEQUENCE ELIKENMHMK LYMEGTVNNH HFKCTSEGEG KPYEGTQTMR IKVVEGGPLP DATA SEQUENCE FAFDILATSF XXXSRTFINH TQGIPDFFKQ SFPEGFTWER VTTYEDGGVL DATA SEQUENCE TATQDTSLQD GCLIYNVKIR GVNFPSNGPV MQKKTLGWEA NTEMLYPADG DATA SEQUENCE GLEGRSDMAL KLVGGGHLIC NFKTTYRSKK PAKNLKMPGV YYVDHRLERI DATA SEQUENCE KEADKETYVE QHEVAVARYC DLPSKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.619 176.600 0.032 0.000 1.382 3 E CA 0.000 56.418 56.400 0.029 0.000 0.976 3 E CB 0.000 29.733 29.700 0.054 0.000 0.812 4 L N 0.821 122.070 121.223 0.043 0.000 2.217 4 L HA 0.171 4.510 4.340 -0.002 0.000 0.211 4 L C 0.865 177.714 176.870 -0.035 0.000 1.107 4 L CA 1.163 56.013 54.840 0.016 0.000 0.783 4 L CB -0.163 41.927 42.059 0.053 0.000 0.919 4 L HN 0.356 nan 8.230 nan 0.000 0.442 5 I N 0.741 121.317 120.570 0.010 0.000 2.321 5 I HA 0.193 4.362 4.170 -0.002 0.000 0.291 5 I C 0.388 176.611 176.117 0.177 0.000 0.998 5 I CA -0.335 60.970 61.300 0.009 0.000 1.227 5 I CB 0.746 38.732 38.000 -0.023 0.000 1.368 5 I HN 0.123 nan 8.210 nan 0.000 0.466 6 K N 4.091 124.574 120.400 0.138 0.000 2.211 6 K HA 0.298 4.617 4.320 -0.002 0.000 0.237 6 K C 0.609 177.362 176.600 0.255 0.000 1.002 6 K CA -0.714 55.659 56.287 0.144 0.000 0.885 6 K CB 1.577 34.118 32.500 0.069 0.000 1.136 6 K HN 0.302 nan 8.250 nan 0.000 0.448 7 E N 0.808 121.095 120.200 0.144 0.000 2.265 7 E HA -0.118 4.232 4.350 -0.002 0.000 0.196 7 E C -0.427 176.302 176.600 0.215 0.000 0.996 7 E CA 1.106 57.615 56.400 0.183 0.000 0.832 7 E CB 0.203 29.933 29.700 0.051 0.000 0.756 7 E HN 0.338 nan 8.360 nan 0.000 0.491 8 N N 0.499 119.310 118.700 0.184 0.000 2.461 8 N HA 0.175 4.914 4.740 -0.002 0.000 0.284 8 N C -1.212 174.439 175.510 0.234 0.000 1.049 8 N CA -0.417 52.761 53.050 0.213 0.000 0.889 8 N CB 1.470 40.066 38.487 0.182 0.000 1.365 8 N HN 0.017 nan 8.380 nan 0.000 0.499 9 M N 1.751 121.533 119.600 0.303 0.000 2.393 9 M HA 0.349 4.828 4.480 -0.002 0.000 0.316 9 M C -0.383 176.168 176.300 0.419 0.000 1.087 9 M CA -0.568 54.913 55.300 0.300 0.000 0.937 9 M CB 1.311 34.002 32.600 0.152 0.000 1.668 9 M HN 0.432 nan 8.290 nan 0.000 0.438 10 H N 2.435 121.570 119.070 0.108 0.000 2.517 10 H HA 0.791 5.346 4.556 -0.002 0.000 0.346 10 H C -0.029 175.309 175.328 0.016 0.000 1.222 10 H CA -0.423 55.660 56.048 0.057 0.000 1.314 10 H CB 1.388 31.158 29.762 0.013 0.000 1.609 10 H HN 0.621 nan 8.280 nan 0.000 0.571 11 M N -0.204 119.413 119.600 0.028 0.000 2.520 11 M HA 0.572 5.051 4.480 -0.002 0.000 0.283 11 M C -1.984 174.197 176.300 -0.198 0.000 1.237 11 M CA -0.862 54.337 55.300 -0.169 0.000 0.885 11 M CB 2.956 35.356 32.600 -0.333 0.000 1.727 11 M HN 0.372 nan 8.290 nan 0.000 0.468 12 K N 1.869 122.089 120.400 -0.300 0.000 2.422 12 K HA 0.769 5.088 4.320 -0.002 0.000 0.251 12 K C -1.914 174.463 176.600 -0.373 0.000 0.933 12 K CA -0.879 55.238 56.287 -0.283 0.000 0.798 12 K CB 3.036 35.380 32.500 -0.260 0.000 1.238 12 K HN 0.646 nan 8.250 nan 0.000 0.428 13 L N 3.129 124.179 121.223 -0.287 0.000 2.409 13 L HA 0.441 4.780 4.340 -0.002 0.000 0.272 13 L C -1.837 174.904 176.870 -0.216 0.000 0.980 13 L CA -0.607 54.135 54.840 -0.163 0.000 0.826 13 L CB 1.026 43.191 42.059 0.178 0.000 1.268 13 L HN 0.474 nan 8.230 nan 0.000 0.407 14 Y N 5.441 125.814 120.300 0.122 0.000 2.335 14 Y HA 0.659 5.208 4.550 -0.002 0.000 0.339 14 Y C 0.251 176.193 175.900 0.070 0.000 0.987 14 Y CA -0.711 57.446 58.100 0.095 0.000 1.140 14 Y CB 1.293 39.783 38.460 0.051 0.000 1.173 14 Y HN 0.617 nan 8.280 nan 0.000 0.486 15 M N 5.005 124.731 119.600 0.209 0.000 2.465 15 M HA 0.578 5.057 4.480 -0.002 0.000 0.316 15 M C -1.584 174.728 176.300 0.020 0.000 1.121 15 M CA -0.302 55.048 55.300 0.083 0.000 0.934 15 M CB 2.344 34.971 32.600 0.046 0.000 1.692 15 M HN 0.893 nan 8.290 nan 0.000 0.444 16 E N 2.942 123.062 120.200 -0.133 0.000 2.390 16 E HA 0.833 5.182 4.350 -0.002 0.000 0.280 16 E C -1.097 175.218 176.600 -0.476 0.000 0.992 16 E CA -1.160 55.037 56.400 -0.339 0.000 0.790 16 E CB 2.214 31.803 29.700 -0.185 0.000 1.248 16 E HN 0.928 nan 8.360 nan 0.000 0.447 17 G N 0.473 108.780 108.800 -0.821 0.000 2.348 17 G HA2 0.499 4.458 3.960 -0.002 0.000 0.296 17 G HA3 0.499 4.458 3.960 -0.002 0.000 0.296 17 G C -1.455 173.200 174.900 -0.409 0.000 1.258 17 G CA -0.391 44.404 45.100 -0.508 0.000 0.868 17 G HN 0.542 nan 8.290 nan 0.000 0.488 18 T N -0.340 114.177 114.554 -0.062 0.000 2.921 18 T HA 0.624 4.973 4.350 -0.002 0.000 0.297 18 T C -1.188 173.580 174.700 0.114 0.000 1.013 18 T CA -0.435 61.684 62.100 0.031 0.000 0.990 18 T CB 2.033 70.772 68.868 -0.215 0.000 1.023 18 T HN 0.793 nan 8.240 nan 0.000 0.447 19 V N 3.415 123.397 119.914 0.113 0.000 2.443 19 V HA 0.397 4.516 4.120 -0.002 0.000 0.293 19 V C -0.349 175.734 176.094 -0.019 0.000 1.021 19 V CA -1.101 61.131 62.300 -0.112 0.000 0.848 19 V CB 1.294 32.613 31.823 -0.841 0.000 0.998 19 V HN 1.003 nan 8.190 nan 0.000 0.424 20 N N 4.692 123.421 118.700 0.048 0.000 2.650 20 N HA -0.233 4.506 4.740 -0.002 0.000 0.272 20 N C 0.739 176.296 175.510 0.078 0.000 1.058 20 N CA 1.208 54.304 53.050 0.078 0.000 0.765 20 N CB -1.173 37.376 38.487 0.104 0.000 0.902 20 N HN 0.933 nan 8.380 nan 0.000 0.551 21 N N -1.320 117.394 118.700 0.023 0.000 2.681 21 N HA -0.316 4.423 4.740 -0.002 0.000 0.250 21 N C -0.654 174.851 175.510 -0.008 0.000 1.133 21 N CA 1.012 54.047 53.050 -0.025 0.000 0.732 21 N CB -0.640 37.868 38.487 0.036 0.000 1.107 21 N HN 0.717 nan 8.380 nan 0.000 0.559 22 H N -0.137 118.916 119.070 -0.028 0.000 2.685 22 H HA 0.313 4.868 4.556 -0.002 0.000 0.307 22 H C -0.271 175.163 175.328 0.176 0.000 1.017 22 H CA -0.423 55.691 56.048 0.109 0.000 1.237 22 H CB 0.402 30.305 29.762 0.234 0.000 1.409 22 H HN 0.156 nan 8.280 nan 0.000 0.488 23 H N 4.410 123.466 119.070 -0.024 0.000 2.679 23 H HA 0.328 4.883 4.556 -0.002 0.000 0.369 23 H C -0.484 174.928 175.328 0.141 0.000 1.178 23 H CA 0.709 56.775 56.048 0.030 0.000 1.419 23 H CB 0.478 30.199 29.762 -0.068 0.000 1.458 23 H HN 0.583 nan 8.280 nan 0.000 0.605 24 F N -2.090 117.955 119.950 0.158 0.000 2.744 24 F HA 0.564 5.090 4.527 -0.002 0.000 0.311 24 F C -1.678 174.216 175.800 0.157 0.000 1.144 24 F CA -1.267 56.833 58.000 0.167 0.000 0.938 24 F CB 1.485 40.648 39.000 0.270 0.000 1.292 24 F HN 0.369 nan 8.300 nan 0.000 0.444 25 K N 1.990 122.535 120.400 0.242 0.000 2.468 25 K HA 0.815 5.134 4.320 -0.002 0.000 0.252 25 K C -2.003 174.797 176.600 0.333 0.000 0.932 25 K CA -0.353 56.028 56.287 0.156 0.000 0.794 25 K CB 2.125 34.684 32.500 0.099 0.000 1.241 25 K HN 0.958 nan 8.250 nan 0.000 0.428 26 C N 1.601 121.116 119.300 0.358 0.000 2.707 26 C HA 0.725 5.184 4.460 -0.002 0.000 0.313 26 C C -0.640 174.553 174.990 0.338 0.000 1.209 26 C CA -0.643 58.624 59.018 0.415 0.000 1.635 26 C CB 1.606 29.731 27.740 0.642 0.000 2.206 26 C HN 0.902 nan 8.230 nan 0.000 0.485 27 T N -0.354 114.371 114.554 0.285 0.000 2.893 27 T HA 0.826 5.175 4.350 -0.002 0.000 0.291 27 T C -0.529 174.286 174.700 0.192 0.000 1.028 27 T CA -0.392 61.837 62.100 0.215 0.000 0.995 27 T CB 1.637 70.596 68.868 0.152 0.000 1.051 27 T HN 0.933 nan 8.240 nan 0.000 0.470 28 S N 1.149 116.939 115.700 0.149 0.000 2.634 28 S HA 0.807 5.276 4.470 -0.002 0.000 0.296 28 S C -1.287 173.325 174.600 0.020 0.000 1.104 28 S CA -0.934 57.327 58.200 0.102 0.000 0.920 28 S CB 2.015 65.325 63.200 0.182 0.000 1.111 28 S HN 0.842 nan 8.310 nan 0.000 0.493 29 E N -0.299 119.904 120.200 0.005 0.000 2.340 29 E HA 0.679 5.028 4.350 -0.002 0.000 0.273 29 E C -0.540 176.032 176.600 -0.047 0.000 0.891 29 E CA -1.180 55.206 56.400 -0.024 0.000 0.757 29 E CB 2.232 31.934 29.700 0.004 0.000 1.231 29 E HN 1.028 nan 8.360 nan 0.000 0.439 30 G N 1.216 109.961 108.800 -0.091 0.000 2.523 30 G HA2 0.516 4.475 3.960 -0.002 0.000 0.291 30 G HA3 0.516 4.475 3.960 -0.002 0.000 0.291 30 G C -1.654 173.095 174.900 -0.250 0.000 1.450 30 G CA -0.693 44.318 45.100 -0.149 0.000 0.790 30 G HN 0.323 nan 8.290 nan 0.000 0.496 31 E N -1.309 118.712 120.200 -0.299 0.000 2.331 31 E HA 0.717 5.066 4.350 -0.002 0.000 0.275 31 E C 0.028 176.460 176.600 -0.280 0.000 0.895 31 E CA -0.412 55.779 56.400 -0.349 0.000 0.753 31 E CB 2.325 31.728 29.700 -0.496 0.000 1.216 31 E HN 0.968 nan 8.360 nan 0.000 0.434 32 G N 0.799 109.509 108.800 -0.150 0.000 2.708 32 G HA2 0.605 4.564 3.960 -0.002 0.000 0.289 32 G HA3 0.605 4.564 3.960 -0.002 0.000 0.289 32 G C -1.238 173.920 174.900 0.429 0.000 1.416 32 G CA -1.033 44.023 45.100 -0.073 0.000 0.829 32 G HN 0.237 nan 8.290 nan 0.000 0.480 33 K N 1.567 122.200 120.400 0.387 0.000 2.419 33 K HA 0.271 4.590 4.320 -0.002 0.000 0.244 33 K C -1.971 174.851 176.600 0.370 0.000 1.045 33 K CA -1.580 54.914 56.287 0.345 0.000 1.004 33 K CB 2.636 35.273 32.500 0.228 0.000 1.376 33 K HN 0.083 nan 8.250 nan 0.000 0.460 34 P HA -0.177 nan 4.420 nan 0.000 0.217 34 P C 0.352 177.508 177.300 -0.239 0.000 1.148 34 P CA 1.319 64.276 63.100 -0.238 0.000 0.828 34 P CB 0.087 31.349 31.700 -0.729 0.000 0.783 35 Y N -0.682 119.656 120.300 0.062 0.000 2.517 35 Y HA 0.027 4.576 4.550 -0.001 0.000 0.281 35 Y C 2.092 178.039 175.900 0.078 0.000 1.125 35 Y CA 0.496 58.633 58.100 0.062 0.000 1.283 35 Y CB -0.399 38.085 38.460 0.041 0.000 1.042 35 Y HN -0.041 nan 8.280 nan 0.000 0.547 36 E N -0.653 119.678 120.200 0.218 0.000 2.447 36 E HA 0.124 4.474 4.350 -0.002 0.000 0.195 36 E C 1.806 178.484 176.600 0.130 0.000 1.028 36 E CA 0.749 57.245 56.400 0.160 0.000 0.876 36 E CB 0.002 29.795 29.700 0.155 0.000 0.885 36 E HN 0.442 nan 8.360 nan 0.000 0.500 37 G N 2.402 111.286 108.800 0.140 0.000 2.155 37 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.257 37 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.257 37 G C 0.575 175.542 174.900 0.112 0.000 0.983 37 G CA 1.068 46.243 45.100 0.126 0.000 0.676 37 G HN 0.435 nan 8.290 nan 0.000 0.528 38 T N -2.415 112.212 114.554 0.121 0.000 2.952 38 T HA 0.769 5.118 4.350 -0.002 0.000 0.286 38 T C -0.455 174.189 174.700 -0.093 0.000 1.024 38 T CA 0.302 62.398 62.100 -0.007 0.000 1.029 38 T CB 2.201 71.133 68.868 0.107 0.000 1.094 38 T HN 1.471 nan 8.240 nan 0.000 0.515 39 Q N -0.400 119.203 119.800 -0.328 0.000 2.574 39 Q HA 0.505 4.844 4.340 -0.002 0.000 0.265 39 Q C -1.774 174.053 176.000 -0.287 0.000 0.975 39 Q CA -1.001 54.542 55.803 -0.433 0.000 0.923 39 Q CB 1.027 29.299 28.738 -0.776 0.000 1.518 39 Q HN 0.592 nan 8.270 nan 0.000 0.401 40 T N 3.152 117.598 114.554 -0.181 0.000 2.829 40 T HA 0.668 5.017 4.350 -0.002 0.000 0.280 40 T C -0.528 174.108 174.700 -0.107 0.000 0.999 40 T CA -0.662 61.400 62.100 -0.063 0.000 0.983 40 T CB 0.986 69.855 68.868 0.003 0.000 0.968 40 T HN 0.480 nan 8.240 nan 0.000 0.446 41 M N 2.930 122.486 119.600 -0.073 0.000 2.259 41 M HA 0.443 4.922 4.480 -0.002 0.000 0.304 41 M C -0.555 175.667 176.300 -0.129 0.000 1.019 41 M CA -0.532 54.722 55.300 -0.076 0.000 0.922 41 M CB 2.370 34.955 32.600 -0.026 0.000 1.600 41 M HN 0.410 nan 8.290 nan 0.000 0.433 42 R N 3.224 123.663 120.500 -0.102 0.000 2.310 42 R HA 0.715 5.054 4.340 -0.002 0.000 0.324 42 R C -0.975 175.252 176.300 -0.122 0.000 0.955 42 R CA -0.276 55.748 56.100 -0.126 0.000 0.830 42 R CB 1.515 31.874 30.300 0.099 0.000 1.154 42 R HN 0.607 nan 8.270 nan 0.000 0.458 43 I N 3.237 123.600 120.570 -0.345 0.000 2.418 43 I HA 0.310 4.479 4.170 -0.002 0.000 0.287 43 I C -0.369 175.669 176.117 -0.131 0.000 1.008 43 I CA -0.740 60.412 61.300 -0.246 0.000 1.104 43 I CB 1.819 39.519 38.000 -0.501 0.000 1.264 43 I HN 0.308 nan 8.210 nan 0.000 0.438 44 K N 5.229 125.680 120.400 0.085 0.000 2.159 44 K HA 0.594 4.913 4.320 -0.002 0.000 0.266 44 K C -0.892 175.816 176.600 0.181 0.000 0.975 44 K CA -0.800 55.575 56.287 0.146 0.000 0.865 44 K CB 2.414 35.012 32.500 0.162 0.000 1.087 44 K HN 0.247 nan 8.250 nan 0.000 0.446 45 V N 3.602 123.620 119.914 0.174 0.000 2.432 45 V HA 0.026 4.145 4.120 -0.002 0.000 0.271 45 V C 0.923 177.131 176.094 0.190 0.000 1.046 45 V CA -0.204 62.240 62.300 0.240 0.000 0.945 45 V CB 1.136 33.090 31.823 0.218 0.000 0.992 45 V HN 0.789 nan 8.190 nan 0.000 0.471 46 V N 1.364 121.403 119.914 0.207 0.000 3.645 46 V HA 0.496 4.615 4.120 -0.002 0.000 0.275 46 V C 0.464 176.643 176.094 0.141 0.000 1.356 46 V CA 0.451 62.844 62.300 0.154 0.000 1.051 46 V CB 0.121 32.029 31.823 0.142 0.000 0.828 46 V HN 0.801 nan 8.190 nan 0.000 0.441 47 E N -0.524 119.784 120.200 0.180 0.000 2.356 47 E HA 0.569 4.918 4.350 -0.002 0.000 0.275 47 E C 0.477 177.210 176.600 0.223 0.000 0.904 47 E CA -0.212 56.282 56.400 0.157 0.000 0.757 47 E CB 1.961 31.729 29.700 0.113 0.000 1.232 47 E HN 0.336 nan 8.360 nan 0.000 0.442 48 G N 1.610 110.518 108.800 0.181 0.000 2.217 48 G HA2 -0.247 3.713 3.960 -0.002 0.000 0.246 48 G HA3 -0.247 3.713 3.960 -0.002 0.000 0.246 48 G C 0.537 175.657 174.900 0.366 0.000 0.990 48 G CA -0.177 45.074 45.100 0.251 0.000 0.627 48 G HN 0.744 nan 8.290 nan 0.000 0.522 49 G N 1.392 110.316 108.800 0.207 0.000 2.398 49 G HA2 0.537 4.496 3.960 -0.002 0.000 0.246 49 G HA3 0.537 4.496 3.960 -0.002 0.000 0.246 49 G C -1.119 173.838 174.900 0.095 0.000 1.289 49 G CA 0.120 45.290 45.100 0.117 0.000 0.869 49 G HN 0.415 nan 8.290 nan 0.000 0.543 50 P HA 0.281 nan 4.420 nan 0.000 0.286 50 P C -0.226 176.999 177.300 -0.125 0.000 1.269 50 P CA -0.496 62.583 63.100 -0.035 0.000 0.787 50 P CB 1.304 32.972 31.700 -0.053 0.000 0.920 51 L N 6.047 127.129 121.223 -0.234 0.000 2.410 51 L HA 0.148 4.487 4.340 -0.002 0.000 0.273 51 L C -1.166 175.312 176.870 -0.653 0.000 1.144 51 L CA -1.451 53.055 54.840 -0.557 0.000 0.863 51 L CB 0.598 42.185 42.059 -0.788 0.000 1.140 51 L HN 0.285 nan 8.230 nan 0.000 0.463 52 P HA -0.050 nan 4.420 nan 0.000 0.233 52 P C -0.468 176.689 177.300 -0.238 0.000 1.167 52 P CA 0.730 63.616 63.100 -0.357 0.000 0.770 52 P CB 0.040 31.587 31.700 -0.253 0.000 0.837 53 F N -2.004 117.794 119.950 -0.253 0.000 2.575 53 F HA 0.820 5.347 4.527 -0.001 0.000 0.330 53 F C 0.009 175.675 175.800 -0.224 0.000 1.056 53 F CA -2.583 55.254 58.000 -0.271 0.000 0.964 53 F CB 0.292 39.052 39.000 -0.400 0.000 1.258 53 F HN -0.294 nan 8.300 nan 0.000 0.484 54 A N 1.516 124.337 122.820 0.001 0.000 2.492 54 A HA 0.161 4.480 4.320 -0.002 0.000 0.254 54 A C 0.419 178.046 177.584 0.071 0.000 1.091 54 A CA -0.336 51.689 52.037 -0.019 0.000 0.768 54 A CB -0.698 18.268 19.000 -0.057 0.000 1.028 54 A HN 0.947 nan 8.150 nan 0.000 0.498 55 F N 1.521 121.426 119.950 -0.075 0.000 2.494 55 F HA -0.139 4.387 4.527 -0.001 0.000 0.298 55 F C 1.284 177.141 175.800 0.095 0.000 1.106 55 F CA 1.634 59.630 58.000 -0.007 0.000 1.452 55 F CB 0.174 39.133 39.000 -0.067 0.000 1.085 55 F HN 0.692 nan 8.300 nan 0.000 0.569 56 D N 0.685 121.186 120.400 0.167 0.000 2.309 56 D HA -0.158 4.481 4.640 -0.002 0.000 0.212 56 D C 2.167 178.682 176.300 0.358 0.000 0.968 56 D CA 1.417 55.521 54.000 0.174 0.000 0.882 56 D CB -0.265 40.457 40.800 -0.130 0.000 0.918 56 D HN 0.574 nan 8.370 nan 0.000 0.503 57 I N -2.904 117.777 120.570 0.184 0.000 3.684 57 I HA 0.085 4.254 4.170 -0.002 0.000 0.304 57 I C 1.233 177.434 176.117 0.140 0.000 1.278 57 I CA 0.345 61.791 61.300 0.245 0.000 1.272 57 I CB 0.009 37.976 38.000 -0.056 0.000 1.029 57 I HN -0.147 nan 8.210 nan 0.000 0.458 58 L N 0.699 121.937 121.223 0.026 0.000 2.731 58 L HA 0.422 4.761 4.340 -0.002 0.000 0.240 58 L C 2.665 179.627 176.870 0.153 0.000 1.120 58 L CA 0.472 55.300 54.840 -0.020 0.000 0.913 58 L CB 0.055 41.984 42.059 -0.216 0.000 1.213 58 L HN 0.210 nan 8.230 nan 0.000 0.515 59 A N 0.677 123.647 122.820 0.251 0.000 1.978 59 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 59 A C 2.285 179.978 177.584 0.181 0.000 1.170 59 A CA 2.315 54.565 52.037 0.356 0.000 0.636 59 A CB -0.816 18.434 19.000 0.417 0.000 0.810 59 A HN 0.469 nan 8.150 nan 0.000 0.448 60 T N -3.468 111.048 114.554 -0.063 0.000 3.160 60 T HA 0.090 4.439 4.350 -0.002 0.000 0.257 60 T C 1.365 175.963 174.700 -0.170 0.000 1.147 60 T CA 1.185 63.130 62.100 -0.259 0.000 1.064 60 T CB -0.067 68.423 68.868 -0.629 0.000 0.949 60 T HN 0.243 nan 8.240 nan 0.000 0.526 61 S N 0.085 115.776 115.700 -0.015 0.000 2.517 61 S HA 0.386 4.855 4.470 -0.002 0.000 0.214 61 S C 0.089 174.671 174.600 -0.030 0.000 0.991 61 S CA -0.538 57.693 58.200 0.053 0.000 0.906 61 S CB -0.131 63.024 63.200 -0.076 0.000 0.789 61 S HN 0.487 nan 8.310 nan 0.000 0.513 67 R N 1.656 122.187 120.500 0.052 0.000 2.240 67 R HA 0.075 4.414 4.340 -0.002 0.000 0.203 67 R C 1.594 177.720 176.300 -0.290 0.000 1.011 67 R CA 0.977 56.785 56.100 -0.487 0.000 1.007 67 R CB -1.134 28.103 30.300 -1.772 0.000 0.911 67 R HN 0.585 nan 8.270 nan 0.000 0.468 68 T N 0.951 115.576 114.554 0.119 0.000 2.929 68 T HA -0.051 4.298 4.350 -0.002 0.000 0.271 68 T C 0.379 174.879 174.700 -0.334 0.000 1.085 68 T CA 0.911 63.007 62.100 -0.007 0.000 1.125 68 T CB -0.194 68.685 68.868 0.018 0.000 0.874 68 T HN 0.084 nan 8.240 nan 0.000 0.494 69 F N 1.579 121.549 119.950 0.033 0.000 2.508 69 F HA 0.495 5.021 4.527 -0.002 0.000 0.329 69 F C -0.030 175.763 175.800 -0.013 0.000 1.198 69 F CA -0.868 57.131 58.000 -0.002 0.000 1.268 69 F CB -0.374 38.639 39.000 0.022 0.000 1.584 69 F HN -0.015 nan 8.300 nan 0.000 0.570 70 I N 0.690 121.315 120.570 0.091 0.000 2.499 70 I HA 0.160 4.329 4.170 -0.002 0.000 0.288 70 I C -0.226 175.974 176.117 0.138 0.000 1.048 70 I CA -0.684 60.673 61.300 0.096 0.000 1.062 70 I CB 2.028 40.103 38.000 0.124 0.000 1.238 70 I HN 0.227 nan 8.210 nan 0.000 0.426 71 N N 5.367 124.108 118.700 0.069 0.000 2.448 71 N HA 0.102 4.841 4.740 -0.002 0.000 0.250 71 N C -0.632 174.908 175.510 0.050 0.000 1.136 71 N CA -0.570 52.532 53.050 0.085 0.000 0.953 71 N CB 0.251 38.779 38.487 0.067 0.000 1.251 71 N HN 0.562 nan 8.380 nan 0.000 0.502 72 H N 1.869 120.929 119.070 -0.017 0.000 3.232 72 H HA 0.022 4.577 4.556 -0.002 0.000 0.254 72 H C 0.747 176.040 175.328 -0.060 0.000 1.213 72 H CA 0.058 56.068 56.048 -0.064 0.000 1.503 72 H CB 0.219 29.919 29.762 -0.103 0.000 1.563 72 H HN 0.498 nan 8.280 nan 0.000 0.490 73 T N 0.634 115.167 114.554 -0.035 0.000 2.771 73 T HA 0.238 4.587 4.350 -0.002 0.000 0.290 73 T C 0.558 175.231 174.700 -0.046 0.000 1.005 73 T CA -0.737 61.351 62.100 -0.019 0.000 0.944 73 T CB 1.099 69.954 68.868 -0.022 0.000 1.147 73 T HN 0.797 nan 8.240 nan 0.000 0.534 74 Q N -0.612 119.191 119.800 0.004 0.000 1.302 74 Q HA -0.196 4.143 4.340 -0.002 0.000 0.395 74 Q C 0.836 176.858 176.000 0.037 0.000 0.988 74 Q CA 1.345 57.176 55.803 0.047 0.000 0.601 74 Q CB -1.728 27.069 28.738 0.098 0.000 4.766 74 Q HN 1.139 nan 8.270 nan 0.000 0.569 75 G N 0.085 108.930 108.800 0.076 0.000 4.098 75 G HA2 0.483 4.442 3.960 -0.002 0.000 0.300 75 G HA3 0.483 4.442 3.960 -0.002 0.000 0.300 75 G C -0.207 174.700 174.900 0.012 0.000 1.187 75 G CA -0.344 44.787 45.100 0.052 0.000 0.964 75 G HN 0.277 nan 8.290 nan 0.000 0.559 76 I N 1.864 122.380 120.570 -0.089 0.000 2.494 76 I HA 0.126 4.295 4.170 -0.002 0.000 0.289 76 I C -1.909 174.117 176.117 -0.151 0.000 1.106 76 I CA -1.689 59.479 61.300 -0.220 0.000 1.369 76 I CB 1.210 38.867 38.000 -0.573 0.000 1.410 76 I HN -0.022 nan 8.210 nan 0.000 0.523 77 P HA -0.110 nan 4.420 nan 0.000 0.258 77 P C -0.396 176.758 177.300 -0.244 0.000 1.187 77 P CA 0.179 63.196 63.100 -0.138 0.000 0.767 77 P CB 0.233 31.884 31.700 -0.081 0.000 0.770 78 D N 3.902 124.106 120.400 -0.327 0.000 2.558 78 D HA 0.012 4.651 4.640 -0.002 0.000 0.221 78 D C 1.092 177.183 176.300 -0.348 0.000 1.143 78 D CA -0.437 53.207 54.000 -0.595 0.000 1.010 78 D CB -0.456 40.001 40.800 -0.572 0.000 1.068 78 D HN 0.174 nan 8.370 nan 0.000 0.511 79 F N 2.301 121.943 119.950 -0.513 0.000 2.076 79 F HA -0.382 4.144 4.527 -0.001 0.000 0.294 79 F C 1.263 176.706 175.800 -0.595 0.000 1.078 79 F CA 1.958 59.606 58.000 -0.587 0.000 1.247 79 F CB -0.476 38.011 39.000 -0.854 0.000 0.984 79 F HN 0.319 nan 8.300 nan 0.000 0.491 80 F N -0.241 119.515 119.950 -0.323 0.000 2.128 80 F HA -0.108 4.418 4.527 -0.001 0.000 0.295 80 F C 2.350 178.049 175.800 -0.169 0.000 1.100 80 F CA 1.457 59.139 58.000 -0.529 0.000 1.260 80 F CB -0.663 37.970 39.000 -0.613 0.000 1.009 80 F HN -0.197 nan 8.300 nan 0.000 0.476 81 K N 0.081 120.536 120.400 0.092 0.000 2.288 81 K HA -0.120 4.199 4.320 -0.002 0.000 0.201 81 K C 1.917 178.601 176.600 0.140 0.000 1.048 81 K CA 0.803 57.219 56.287 0.216 0.000 0.956 81 K CB -0.190 32.337 32.500 0.045 0.000 0.746 81 K HN 0.382 nan 8.250 nan 0.000 0.461 82 Q N 0.109 119.871 119.800 -0.063 0.000 2.119 82 Q HA -0.088 4.251 4.340 -0.002 0.000 0.201 82 Q C 1.819 177.746 176.000 -0.122 0.000 0.972 82 Q CA 1.657 57.402 55.803 -0.096 0.000 0.847 82 Q CB 0.124 28.759 28.738 -0.173 0.000 0.903 82 Q HN 0.286 nan 8.270 nan 0.000 0.433 83 S N -0.281 115.260 115.700 -0.265 0.000 2.603 83 S HA 0.043 4.512 4.470 -0.002 0.000 0.220 83 S C 0.193 174.613 174.600 -0.299 0.000 0.967 83 S CA -0.151 57.857 58.200 -0.322 0.000 0.920 83 S CB -0.169 62.765 63.200 -0.442 0.000 0.773 83 S HN 0.087 nan 8.310 nan 0.000 0.529 84 F N 2.950 122.923 119.950 0.038 0.000 2.427 84 F HA 0.370 4.897 4.527 -0.000 0.000 0.352 84 F C -1.462 174.350 175.800 0.019 0.000 1.100 84 F CA -2.319 55.709 58.000 0.045 0.000 1.191 84 F CB 0.776 39.814 39.000 0.064 0.000 1.128 84 F HN -0.023 nan 8.300 nan 0.000 0.533 85 P HA 0.065 nan 4.420 nan 0.000 0.257 85 P C 0.173 177.565 177.300 0.152 0.000 1.281 85 P CA 0.540 63.762 63.100 0.204 0.000 0.826 85 P CB 0.299 32.069 31.700 0.117 0.000 1.237 86 E N -0.162 120.071 120.200 0.055 0.000 2.216 86 E HA 0.333 4.682 4.350 -0.002 0.000 0.192 86 E C 1.277 177.847 176.600 -0.050 0.000 0.973 86 E CA 0.787 57.190 56.400 0.005 0.000 0.851 86 E CB -0.450 29.232 29.700 -0.029 0.000 0.804 86 E HN 0.231 nan 8.360 nan 0.000 0.477 87 G N 0.220 108.862 108.800 -0.263 0.000 2.660 87 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.247 87 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.247 87 G C -0.443 174.269 174.900 -0.312 0.000 1.328 87 G CA -0.448 44.315 45.100 -0.561 0.000 0.884 87 G HN 0.270 nan 8.290 nan 0.000 0.531 88 F N -1.832 117.961 119.950 -0.262 0.000 2.764 88 F HA 0.973 5.499 4.527 -0.002 0.000 0.347 88 F C 0.395 176.236 175.800 0.068 0.000 1.151 88 F CA -0.257 57.703 58.000 -0.067 0.000 1.021 88 F CB 1.387 40.410 39.000 0.039 0.000 1.438 88 F HN 1.248 nan 8.300 nan 0.000 0.516 89 T N -2.062 112.728 114.554 0.394 0.000 2.887 89 T HA 0.717 5.066 4.350 -0.002 0.000 0.292 89 T C -1.678 173.345 174.700 0.538 0.000 1.087 89 T CA -0.704 61.538 62.100 0.237 0.000 1.009 89 T CB 2.237 71.147 68.868 0.069 0.000 1.203 89 T HN 1.313 nan 8.240 nan 0.000 0.518 90 W N 0.686 122.116 121.300 0.216 0.000 3.372 90 W HA 0.637 5.295 4.660 -0.003 0.000 0.315 90 W C -1.645 174.857 176.519 -0.028 0.000 1.223 90 W CA -0.936 56.477 57.345 0.113 0.000 1.202 90 W CB 0.974 30.547 29.460 0.189 0.000 1.367 90 W HN 1.037 nan 8.180 nan 0.000 0.531 91 E N 2.908 123.245 120.200 0.227 0.000 2.224 91 E HA 0.693 5.042 4.350 -0.002 0.000 0.265 91 E C -1.426 175.270 176.600 0.159 0.000 0.878 91 E CA -1.040 55.433 56.400 0.123 0.000 0.759 91 E CB 3.275 32.985 29.700 0.017 0.000 1.164 91 E HN 0.527 nan 8.360 nan 0.000 0.414 92 R N 2.188 122.813 120.500 0.209 0.000 2.686 92 R HA 0.539 4.878 4.340 -0.002 0.000 0.286 92 R C -1.605 174.750 176.300 0.093 0.000 0.969 92 R CA -0.810 55.384 56.100 0.157 0.000 0.898 92 R CB 2.281 32.703 30.300 0.204 0.000 1.183 92 R HN 0.488 nan 8.270 nan 0.000 0.456 93 V N 2.702 122.661 119.914 0.075 0.000 2.409 93 V HA 0.330 4.449 4.120 -0.002 0.000 0.290 93 V C -0.525 175.613 176.094 0.073 0.000 1.017 93 V CA -0.783 61.551 62.300 0.056 0.000 0.841 93 V CB 1.663 33.507 31.823 0.034 0.000 1.003 93 V HN 0.780 nan 8.190 nan 0.000 0.426 94 T N 3.273 117.860 114.554 0.055 0.000 2.767 94 T HA 0.486 4.835 4.350 -0.002 0.000 0.284 94 T C 0.143 174.846 174.700 0.004 0.000 0.973 94 T CA -0.215 61.902 62.100 0.029 0.000 0.996 94 T CB 1.180 70.022 68.868 -0.043 0.000 0.927 94 T HN 0.658 nan 8.240 nan 0.000 0.456 95 T N 3.903 118.421 114.554 -0.060 0.000 2.833 95 T HA 0.385 4.734 4.350 -0.002 0.000 0.297 95 T C -0.661 173.978 174.700 -0.101 0.000 1.015 95 T CA -0.507 61.568 62.100 -0.040 0.000 0.963 95 T CB 0.119 68.975 68.868 -0.021 0.000 0.955 95 T HN 0.379 nan 8.240 nan 0.000 0.449 96 Y N 1.619 121.919 120.300 0.001 0.000 2.346 96 Y HA 0.151 4.700 4.550 -0.001 0.000 0.330 96 Y C 1.842 177.754 175.900 0.020 0.000 1.178 96 Y CA -0.505 57.624 58.100 0.049 0.000 1.331 96 Y CB 0.627 39.127 38.460 0.065 0.000 1.253 96 Y HN 0.676 nan 8.280 nan 0.000 0.529 97 E N 0.727 121.029 120.200 0.170 0.000 2.409 97 E HA -0.152 4.197 4.350 -0.002 0.000 0.198 97 E C 0.362 177.020 176.600 0.096 0.000 1.024 97 E CA 1.010 57.471 56.400 0.102 0.000 0.861 97 E CB 0.048 29.801 29.700 0.088 0.000 0.788 97 E HN 0.659 nan 8.360 nan 0.000 0.521 98 D N -1.096 119.381 120.400 0.129 0.000 2.424 98 D HA 0.087 4.726 4.640 -0.002 0.000 0.220 98 D C 1.184 177.507 176.300 0.039 0.000 1.150 98 D CA 0.438 54.485 54.000 0.079 0.000 0.831 98 D CB 0.589 41.439 40.800 0.083 0.000 0.981 98 D HN 0.151 nan 8.370 nan 0.000 0.500 99 G N -0.366 108.450 108.800 0.027 0.000 2.349 99 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.213 99 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.213 99 G C 0.797 175.599 174.900 -0.163 0.000 1.044 99 G CA -0.117 44.956 45.100 -0.045 0.000 0.633 99 G HN 0.765 nan 8.290 nan 0.000 0.506 100 G N 0.067 108.685 108.800 -0.304 0.000 2.287 100 G HA2 0.490 4.449 3.960 -0.002 0.000 0.235 100 G HA3 0.490 4.449 3.960 -0.002 0.000 0.235 100 G C -0.234 174.320 174.900 -0.576 0.000 1.258 100 G CA 0.907 45.401 45.100 -1.010 0.000 0.884 100 G HN 1.219 nan 8.290 nan 0.000 0.518 101 V N 4.520 124.053 119.914 -0.635 0.000 2.577 101 V HA 0.365 4.484 4.120 -0.002 0.000 0.303 101 V C -0.525 175.531 176.094 -0.064 0.000 1.042 101 V CA -0.936 61.252 62.300 -0.187 0.000 0.872 101 V CB 1.811 33.573 31.823 -0.102 0.000 0.998 101 V HN 0.655 nan 8.190 nan 0.000 0.423 102 L N 4.901 126.196 121.223 0.120 0.000 2.345 102 L HA 0.611 4.950 4.340 -0.002 0.000 0.274 102 L C -0.192 176.743 176.870 0.108 0.000 0.999 102 L CA 0.228 55.187 54.840 0.198 0.000 0.849 102 L CB 1.609 43.889 42.059 0.370 0.000 1.220 102 L HN 0.707 nan 8.230 nan 0.000 0.422 103 T N 4.537 119.135 114.554 0.074 0.000 2.743 103 T HA 0.696 5.046 4.350 -0.002 0.000 0.292 103 T C 0.135 174.858 174.700 0.039 0.000 0.972 103 T CA -0.333 61.796 62.100 0.048 0.000 0.967 103 T CB 1.240 70.122 68.868 0.022 0.000 0.926 103 T HN 0.718 nan 8.240 nan 0.000 0.459 104 A N 3.385 126.239 122.820 0.057 0.000 2.342 104 A HA 0.778 5.097 4.320 -0.002 0.000 0.323 104 A C 0.127 177.647 177.584 -0.106 0.000 1.125 104 A CA -0.791 51.255 52.037 0.013 0.000 0.785 104 A CB 0.908 19.984 19.000 0.127 0.000 1.221 104 A HN 0.688 nan 8.150 nan 0.000 0.463 105 T N 2.044 116.446 114.554 -0.253 0.000 2.829 105 T HA 0.630 4.979 4.350 -0.002 0.000 0.280 105 T C -0.621 173.717 174.700 -0.602 0.000 0.999 105 T CA -0.574 61.309 62.100 -0.363 0.000 0.983 105 T CB 1.492 70.234 68.868 -0.210 0.000 0.968 105 T HN 0.661 nan 8.240 nan 0.000 0.446 106 Q N 1.654 120.930 119.800 -0.873 0.000 2.359 106 Q HA 0.408 4.747 4.340 -0.002 0.000 0.274 106 Q C -2.044 173.603 176.000 -0.587 0.000 1.074 106 Q CA -0.595 54.642 55.803 -0.943 0.000 0.810 106 Q CB 2.966 30.578 28.738 -1.877 0.000 1.342 106 Q HN 0.775 nan 8.270 nan 0.000 0.427 107 D N 0.740 120.930 120.400 -0.351 0.000 2.502 107 D HA 0.440 5.079 4.640 -0.002 0.000 0.249 107 D C -1.378 174.832 176.300 -0.149 0.000 1.092 107 D CA -0.012 53.867 54.000 -0.202 0.000 0.839 107 D CB 1.565 42.303 40.800 -0.103 0.000 1.264 107 D HN 0.261 nan 8.370 nan 0.000 0.511 108 T N 2.160 116.579 114.554 -0.226 0.000 2.797 108 T HA 0.618 4.967 4.350 -0.002 0.000 0.279 108 T C -0.540 174.135 174.700 -0.043 0.000 0.991 108 T CA -0.706 61.295 62.100 -0.166 0.000 0.979 108 T CB 1.169 69.573 68.868 -0.772 0.000 0.943 108 T HN 0.411 nan 8.240 nan 0.000 0.444 109 S N 2.590 118.380 115.700 0.149 0.000 2.627 109 S HA 0.813 5.282 4.470 -0.002 0.000 0.283 109 S C -1.509 173.237 174.600 0.244 0.000 1.127 109 S CA -0.971 57.334 58.200 0.174 0.000 0.863 109 S CB 1.644 64.912 63.200 0.114 0.000 1.121 109 S HN 0.452 nan 8.310 nan 0.000 0.479 110 L N 2.402 123.766 121.223 0.235 0.000 2.377 110 L HA 0.506 4.845 4.340 -0.002 0.000 0.270 110 L C -0.994 175.932 176.870 0.093 0.000 0.991 110 L CA -0.120 54.808 54.840 0.146 0.000 0.851 110 L CB 1.325 43.481 42.059 0.161 0.000 1.218 110 L HN 0.888 nan 8.230 nan 0.000 0.420 111 Q N 2.904 122.739 119.800 0.059 0.000 2.290 111 Q HA 0.414 4.753 4.340 -0.002 0.000 0.269 111 Q C -1.201 174.814 176.000 0.025 0.000 1.016 111 Q CA -0.659 55.172 55.803 0.047 0.000 0.754 111 Q CB 1.743 30.515 28.738 0.055 0.000 1.247 111 Q HN 0.575 nan 8.270 nan 0.000 0.451 112 D N 2.539 122.949 120.400 0.017 0.000 2.705 112 D HA -0.169 4.470 4.640 -0.002 0.000 0.240 112 D C 0.944 177.237 176.300 -0.011 0.000 1.137 112 D CA 1.947 55.949 54.000 0.004 0.000 0.677 112 D CB -1.316 39.487 40.800 0.004 0.000 1.049 112 D HN 1.189 nan 8.370 nan 0.000 0.427 113 G N -0.873 107.917 108.800 -0.016 0.000 2.186 113 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.266 113 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.266 113 G C 0.609 175.488 174.900 -0.036 0.000 0.982 113 G CA 0.605 45.685 45.100 -0.033 0.000 0.670 113 G HN 0.902 nan 8.290 nan 0.000 0.533 114 C N 0.765 120.050 119.300 -0.024 0.000 2.379 114 C HA 0.747 5.206 4.460 -0.002 0.000 0.323 114 C C 0.702 175.675 174.990 -0.028 0.000 1.262 114 C CA -1.343 57.667 59.018 -0.015 0.000 1.581 114 C CB 0.230 27.965 27.740 -0.008 0.000 2.221 114 C HN 0.392 nan 8.230 nan 0.000 0.497 115 L N 6.633 127.826 121.223 -0.051 0.000 2.315 115 L HA 0.411 4.750 4.340 -0.002 0.000 0.283 115 L C -0.300 176.460 176.870 -0.184 0.000 1.089 115 L CA 0.016 54.816 54.840 -0.067 0.000 0.833 115 L CB 0.562 42.607 42.059 -0.024 0.000 1.170 115 L HN 0.530 nan 8.230 nan 0.000 0.442 116 I N 4.128 124.681 120.570 -0.029 0.000 2.354 116 I HA 0.282 4.451 4.170 -0.002 0.000 0.292 116 I C -0.573 175.650 176.117 0.176 0.000 0.989 116 I CA -0.122 61.167 61.300 -0.019 0.000 1.188 116 I CB 0.858 38.921 38.000 0.104 0.000 1.342 116 I HN 0.214 nan 8.210 nan 0.000 0.457 117 Y N 4.222 124.535 120.300 0.021 0.000 2.341 117 Y HA 0.502 5.051 4.550 -0.001 0.000 0.337 117 Y C -0.008 175.933 175.900 0.068 0.000 1.014 117 Y CA -1.769 56.351 58.100 0.033 0.000 1.111 117 Y CB 1.109 39.610 38.460 0.067 0.000 1.194 117 Y HN 0.472 nan 8.280 nan 0.000 0.462 118 N N 1.239 120.057 118.700 0.196 0.000 2.354 118 N HA 0.690 5.429 4.740 -0.002 0.000 0.287 118 N C -1.655 173.830 175.510 -0.041 0.000 1.016 118 N CA -0.419 52.714 53.050 0.138 0.000 0.871 118 N CB 1.991 40.543 38.487 0.109 0.000 1.299 118 N HN 0.254 nan 8.380 nan 0.000 0.482 119 V N 2.233 122.117 119.914 -0.049 0.000 2.656 119 V HA 0.506 4.625 4.120 -0.002 0.000 0.307 119 V C -0.667 175.340 176.094 -0.145 0.000 1.051 119 V CA -0.673 61.529 62.300 -0.163 0.000 0.893 119 V CB 1.976 33.702 31.823 -0.161 0.000 0.999 119 V HN 0.461 nan 8.190 nan 0.000 0.426 120 K N 4.127 124.420 120.400 -0.178 0.000 2.572 120 K HA 0.643 4.962 4.320 -0.002 0.000 0.244 120 K C -1.049 175.485 176.600 -0.110 0.000 0.965 120 K CA -0.139 56.063 56.287 -0.141 0.000 0.943 120 K CB 1.148 33.573 32.500 -0.125 0.000 1.154 120 K HN 0.536 nan 8.250 nan 0.000 0.447 121 I N 1.980 122.498 120.570 -0.086 0.000 2.428 121 I HA 0.462 4.631 4.170 -0.002 0.000 0.296 121 I C 0.255 176.376 176.117 0.006 0.000 0.985 121 I CA -0.616 60.684 61.300 0.001 0.000 1.260 121 I CB 1.035 39.118 38.000 0.137 0.000 1.389 121 I HN 0.188 nan 8.210 nan 0.000 0.484 122 R N 4.028 124.550 120.500 0.037 0.000 2.539 122 R HA 0.425 4.764 4.340 -0.002 0.000 0.295 122 R C -0.988 175.359 176.300 0.078 0.000 1.138 122 R CA -0.471 55.654 56.100 0.040 0.000 0.936 122 R CB 1.682 31.988 30.300 0.010 0.000 1.182 122 R HN 0.850 nan 8.270 nan 0.000 0.459 123 G N 2.459 111.325 108.800 0.111 0.000 2.332 123 G HA2 0.519 4.478 3.960 -0.002 0.000 0.310 123 G HA3 0.519 4.478 3.960 -0.002 0.000 0.310 123 G C -0.429 174.584 174.900 0.188 0.000 1.123 123 G CA -0.338 44.913 45.100 0.252 0.000 0.873 123 G HN 0.371 nan 8.290 nan 0.000 0.460 124 V N 0.449 120.390 119.914 0.045 0.000 3.007 124 V HA 0.770 4.889 4.120 -0.002 0.000 0.311 124 V C 0.386 176.343 176.094 -0.229 0.000 1.120 124 V CA -0.837 61.443 62.300 -0.034 0.000 0.980 124 V CB 1.736 33.541 31.823 -0.030 0.000 1.033 124 V HN 0.896 nan 8.190 nan 0.000 0.429 125 N N 0.308 118.944 118.700 -0.107 0.000 2.948 125 N HA -0.198 4.541 4.740 -0.002 0.000 0.239 125 N C -0.562 174.844 175.510 -0.174 0.000 0.954 125 N CA 1.128 54.100 53.050 -0.130 0.000 0.941 125 N CB -1.716 36.681 38.487 -0.149 0.000 1.101 125 N HN 0.811 nan 8.380 nan 0.000 0.579 126 F N 1.830 121.747 119.950 -0.056 0.000 2.593 126 F HA 0.138 4.665 4.527 -0.001 0.000 0.393 126 F C -1.206 174.564 175.800 -0.050 0.000 1.037 126 F CA -0.698 57.251 58.000 -0.086 0.000 1.195 126 F CB -0.006 38.908 39.000 -0.143 0.000 1.034 126 F HN 0.018 nan 8.300 nan 0.000 0.552 127 P HA 0.074 nan 4.420 nan 0.000 0.275 127 P C 0.253 177.591 177.300 0.063 0.000 1.227 127 P CA -0.119 63.017 63.100 0.060 0.000 0.781 127 P CB 1.366 33.090 31.700 0.041 0.000 0.906 128 S N 2.279 118.007 115.700 0.046 0.000 2.383 128 S HA -0.168 4.301 4.470 -0.002 0.000 0.229 128 S C 1.217 175.832 174.600 0.025 0.000 1.030 128 S CA 1.747 59.969 58.200 0.036 0.000 1.002 128 S CB -0.658 62.558 63.200 0.028 0.000 0.829 128 S HN 0.624 nan 8.310 nan 0.000 0.467 129 N N 0.349 119.062 118.700 0.023 0.000 2.236 129 N HA 0.212 4.951 4.740 -0.002 0.000 0.196 129 N C 0.623 176.142 175.510 0.014 0.000 1.114 129 N CA -0.131 52.928 53.050 0.014 0.000 0.859 129 N CB 0.436 38.930 38.487 0.012 0.000 0.982 129 N HN 0.267 nan 8.380 nan 0.000 0.493 130 G N 1.555 110.369 108.800 0.024 0.000 2.606 130 G HA2 0.089 4.049 3.960 -0.002 0.000 0.252 130 G HA3 0.089 4.049 3.960 -0.002 0.000 0.252 130 G C -1.358 173.545 174.900 0.005 0.000 1.206 130 G CA -0.888 44.227 45.100 0.024 0.000 0.861 130 G HN -0.036 nan 8.290 nan 0.000 0.561 131 P HA -0.053 nan 4.420 nan 0.000 0.230 131 P C 1.724 178.992 177.300 -0.052 0.000 1.158 131 P CA 0.288 63.370 63.100 -0.029 0.000 0.769 131 P CB 0.235 31.916 31.700 -0.031 0.000 0.807 132 V N 0.136 120.015 119.914 -0.057 0.000 2.283 132 V HA -0.163 3.956 4.120 -0.002 0.000 0.243 132 V C 2.613 178.655 176.094 -0.087 0.000 1.039 132 V CA 1.665 63.898 62.300 -0.111 0.000 1.016 132 V CB -0.958 30.747 31.823 -0.198 0.000 0.650 132 V HN 0.031 nan 8.190 nan 0.000 0.449 133 M N -0.729 118.842 119.600 -0.049 0.000 2.419 133 M HA -0.006 4.473 4.480 -0.002 0.000 0.264 133 M C 1.979 178.261 176.300 -0.030 0.000 1.082 133 M CA 1.117 56.403 55.300 -0.023 0.000 1.119 133 M CB -0.881 31.726 32.600 0.011 0.000 1.398 133 M HN 0.324 nan 8.290 nan 0.000 0.453 134 Q N 1.022 120.803 119.800 -0.030 0.000 2.451 134 Q HA 0.042 4.381 4.340 -0.002 0.000 0.206 134 Q C 0.102 176.073 176.000 -0.048 0.000 0.947 134 Q CA 0.217 56.000 55.803 -0.034 0.000 0.937 134 Q CB 0.016 28.738 28.738 -0.025 0.000 1.025 134 Q HN 0.476 nan 8.270 nan 0.000 0.511 135 K N 0.779 121.144 120.400 -0.059 0.000 3.150 135 K HA -0.157 4.162 4.320 -0.002 0.000 0.267 135 K C -0.248 176.314 176.600 -0.064 0.000 1.028 135 K CA 0.401 56.648 56.287 -0.068 0.000 0.753 135 K CB -0.774 31.681 32.500 -0.076 0.000 1.288 135 K HN 0.115 nan 8.250 nan 0.000 0.473 136 K N 0.695 121.057 120.400 -0.064 0.000 2.699 136 K HA 0.039 4.358 4.320 -0.002 0.000 0.210 136 K C 0.498 177.049 176.600 -0.081 0.000 1.076 136 K CA 0.132 56.381 56.287 -0.063 0.000 1.109 136 K CB 0.866 33.336 32.500 -0.050 0.000 0.862 136 K HN 0.425 nan 8.250 nan 0.000 0.470 137 T N -2.078 112.417 114.554 -0.098 0.000 2.895 137 T HA 0.524 4.873 4.350 -0.002 0.000 0.283 137 T C 0.293 174.913 174.700 -0.134 0.000 1.014 137 T CA -0.773 61.244 62.100 -0.137 0.000 1.037 137 T CB 1.205 69.958 68.868 -0.191 0.000 1.006 137 T HN 0.106 nan 8.240 nan 0.000 0.468 138 L N 2.725 123.856 121.223 -0.154 0.000 2.999 138 L HA 0.518 4.857 4.340 -0.002 0.000 0.263 138 L C 1.219 178.015 176.870 -0.123 0.000 1.320 138 L CA -0.516 54.255 54.840 -0.115 0.000 0.913 138 L CB -0.336 41.671 42.059 -0.086 0.000 1.296 138 L HN 1.295 nan 8.230 nan 0.000 0.546 139 G N -0.161 108.516 108.800 -0.204 0.000 2.752 139 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.234 139 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.234 139 G C -1.009 173.725 174.900 -0.277 0.000 1.367 139 G CA -0.506 44.460 45.100 -0.224 0.000 0.879 139 G HN 0.284 nan 8.290 nan 0.000 0.563 140 W N 0.285 121.654 121.300 0.116 0.000 2.578 140 W HA 0.626 5.285 4.660 -0.001 0.000 0.346 140 W C 0.599 177.188 176.519 0.116 0.000 1.075 140 W CA -0.806 56.614 57.345 0.126 0.000 1.233 140 W CB 1.047 30.574 29.460 0.112 0.000 1.358 140 W HN 0.508 nan 8.180 nan 0.000 0.574 141 E N 1.141 121.568 120.200 0.378 0.000 2.374 141 E HA 0.367 4.716 4.350 -0.002 0.000 0.260 141 E C 0.241 176.966 176.600 0.208 0.000 1.101 141 E CA -0.270 56.266 56.400 0.226 0.000 0.907 141 E CB 0.662 30.427 29.700 0.107 0.000 1.014 141 E HN 0.504 nan 8.360 nan 0.000 0.427 142 A N 2.875 125.780 122.820 0.142 0.000 2.507 142 A HA 0.126 4.445 4.320 -0.002 0.000 0.235 142 A C 0.441 178.077 177.584 0.088 0.000 1.070 142 A CA -0.027 52.078 52.037 0.115 0.000 0.768 142 A CB -0.061 18.990 19.000 0.085 0.000 1.011 142 A HN 0.764 nan 8.150 nan 0.000 0.502 143 N N -0.213 118.539 118.700 0.087 0.000 2.484 143 N HA 0.298 5.037 4.740 -0.002 0.000 0.269 143 N C -1.542 174.009 175.510 0.068 0.000 1.237 143 N CA -0.539 52.544 53.050 0.054 0.000 0.838 143 N CB 1.166 39.669 38.487 0.027 0.000 1.593 143 N HN 0.309 nan 8.380 nan 0.000 0.485 144 T N 0.625 115.195 114.554 0.027 0.000 2.728 144 T HA 0.165 4.514 4.350 -0.002 0.000 0.296 144 T C -0.050 174.676 174.700 0.043 0.000 0.940 144 T CA -0.315 61.805 62.100 0.033 0.000 1.013 144 T CB 0.628 69.490 68.868 -0.011 0.000 0.912 144 T HN 0.475 nan 8.240 nan 0.000 0.484 145 E N 3.825 124.084 120.200 0.098 0.000 2.301 145 E HA 0.373 4.722 4.350 -0.002 0.000 0.275 145 E C -0.675 175.946 176.600 0.035 0.000 1.030 145 E CA -0.533 55.888 56.400 0.036 0.000 0.852 145 E CB 0.859 30.633 29.700 0.124 0.000 1.060 145 E HN 0.533 nan 8.360 nan 0.000 0.401 146 M N 5.377 124.978 119.600 0.002 0.000 2.227 146 M HA 0.299 4.778 4.480 -0.002 0.000 0.335 146 M C -1.916 174.309 176.300 -0.124 0.000 1.053 146 M CA -0.808 54.470 55.300 -0.037 0.000 0.973 146 M CB 0.660 33.314 32.600 0.091 0.000 1.623 146 M HN 0.425 nan 8.290 nan 0.000 0.434 147 L N 6.028 127.038 121.223 -0.356 0.000 2.330 147 L HA 0.746 5.085 4.340 -0.002 0.000 0.271 147 L C -1.100 175.665 176.870 -0.176 0.000 1.013 147 L CA -0.485 54.138 54.840 -0.362 0.000 0.816 147 L CB 1.846 43.488 42.059 -0.696 0.000 1.287 147 L HN 0.693 nan 8.230 nan 0.000 0.435 148 Y N -0.220 119.945 120.300 -0.225 0.000 2.573 148 Y HA 0.692 5.240 4.550 -0.003 0.000 0.328 148 Y C -3.178 172.647 175.900 -0.125 0.000 1.170 148 Y CA -2.462 55.550 58.100 -0.147 0.000 1.078 148 Y CB 0.903 39.285 38.460 -0.130 0.000 1.341 148 Y HN 0.363 nan 8.280 nan 0.000 0.459 149 P HA 0.515 nan 4.420 nan 0.000 0.279 149 P C -0.996 176.291 177.300 -0.022 0.000 1.239 149 P CA -0.016 63.023 63.100 -0.102 0.000 0.789 149 P CB 1.599 33.273 31.700 -0.044 0.000 0.933 150 A N 2.470 125.232 122.820 -0.098 0.000 2.530 150 A HA 0.395 4.714 4.320 -0.002 0.000 0.279 150 A C 0.067 177.636 177.584 -0.025 0.000 1.109 150 A CA -0.395 51.632 52.037 -0.017 0.000 0.763 150 A CB 0.350 19.349 19.000 -0.002 0.000 1.257 150 A HN 0.716 nan 8.150 nan 0.000 0.424 151 D N 2.341 122.743 120.400 0.004 0.000 2.746 151 D HA -0.174 4.465 4.640 -0.002 0.000 0.241 151 D C 1.073 177.380 176.300 0.011 0.000 1.140 151 D CA 1.954 55.959 54.000 0.009 0.000 0.707 151 D CB -0.907 39.899 40.800 0.011 0.000 1.034 151 D HN 2.348 nan 8.370 nan 0.000 0.423 152 G N -0.807 108.001 108.800 0.013 0.000 2.196 152 G HA2 -0.220 3.740 3.960 -0.002 0.000 0.268 152 G HA3 -0.220 3.740 3.960 -0.002 0.000 0.268 152 G C 0.652 175.584 174.900 0.052 0.000 0.975 152 G CA 0.907 46.029 45.100 0.038 0.000 0.648 152 G HN 1.090 nan 8.290 nan 0.000 0.538 153 G N -1.407 107.382 108.800 -0.019 0.000 2.887 153 G HA2 0.775 4.734 3.960 -0.002 0.000 0.277 153 G HA3 0.775 4.734 3.960 -0.002 0.000 0.277 153 G C -1.156 173.556 174.900 -0.314 0.000 1.346 153 G CA -0.606 44.452 45.100 -0.069 0.000 1.058 153 G HN 0.962 nan 8.290 nan 0.000 0.535 154 L N 0.112 121.090 121.223 -0.407 0.000 2.406 154 L HA 0.492 4.831 4.340 -0.002 0.000 0.272 154 L C -0.835 175.874 176.870 -0.268 0.000 0.980 154 L CA -0.634 53.896 54.840 -0.517 0.000 0.831 154 L CB 1.945 43.404 42.059 -1.001 0.000 1.253 154 L HN 0.372 nan 8.230 nan 0.000 0.406 155 E N 3.212 123.096 120.200 -0.528 0.000 2.216 155 E HA 0.642 4.992 4.350 -0.002 0.000 0.279 155 E C -0.290 176.060 176.600 -0.417 0.000 0.997 155 E CA -0.489 55.547 56.400 -0.607 0.000 0.817 155 E CB 1.933 30.926 29.700 -1.177 0.000 1.096 155 E HN 0.760 nan 8.360 nan 0.000 0.393 156 G N 2.310 111.019 108.800 -0.152 0.000 2.461 156 G HA2 0.548 4.507 3.960 -0.002 0.000 0.323 156 G HA3 0.548 4.507 3.960 -0.002 0.000 0.323 156 G C -0.423 174.425 174.900 -0.087 0.000 1.229 156 G CA -0.592 44.503 45.100 -0.009 0.000 0.941 156 G HN 0.104 nan 8.290 nan 0.000 0.477 157 R N 0.820 121.269 120.500 -0.085 0.000 2.561 157 R HA 0.702 5.041 4.340 -0.002 0.000 0.297 157 R C -1.177 174.956 176.300 -0.279 0.000 0.969 157 R CA -0.744 55.273 56.100 -0.139 0.000 0.879 157 R CB 1.965 32.267 30.300 0.003 0.000 1.178 157 R HN 0.500 nan 8.270 nan 0.000 0.445 158 S N 1.597 116.996 115.700 -0.501 0.000 2.649 158 S HA 0.276 4.745 4.470 -0.002 0.000 0.274 158 S C -1.410 172.844 174.600 -0.577 0.000 1.176 158 S CA -0.903 56.877 58.200 -0.700 0.000 0.988 158 S CB 2.073 64.383 63.200 -1.483 0.000 1.071 158 S HN 0.315 nan 8.310 nan 0.000 0.478 159 D N 2.867 123.088 120.400 -0.297 0.000 2.233 159 D HA 0.533 5.172 4.640 -0.002 0.000 0.240 159 D C -0.381 175.866 176.300 -0.089 0.000 1.074 159 D CA -0.058 53.846 54.000 -0.160 0.000 0.838 159 D CB 1.108 41.853 40.800 -0.090 0.000 1.124 159 D HN 0.401 nan 8.370 nan 0.000 0.475 160 M N 0.956 120.553 119.600 -0.006 0.000 2.662 160 M HA 0.648 5.127 4.480 -0.002 0.000 0.310 160 M C -0.667 175.799 176.300 0.277 0.000 1.204 160 M CA -1.109 54.253 55.300 0.104 0.000 0.891 160 M CB 2.428 35.011 32.600 -0.030 0.000 1.732 160 M HN 0.288 nan 8.290 nan 0.000 0.467 161 A N 2.592 125.632 122.820 0.366 0.000 2.310 161 A HA 0.660 4.979 4.320 -0.002 0.000 0.304 161 A C -1.359 176.502 177.584 0.462 0.000 1.231 161 A CA -0.576 51.642 52.037 0.302 0.000 0.799 161 A CB 0.689 19.652 19.000 -0.063 0.000 1.162 161 A HN 0.718 nan 8.150 nan 0.000 0.486 162 L N 2.292 123.724 121.223 0.347 0.000 2.281 162 L HA 0.461 4.800 4.340 -0.002 0.000 0.285 162 L C 0.200 177.117 176.870 0.079 0.000 1.074 162 L CA -0.159 54.628 54.840 -0.088 0.000 0.817 162 L CB 0.494 42.318 42.059 -0.392 0.000 1.168 162 L HN 0.597 nan 8.230 nan 0.000 0.434 163 K N 4.470 124.868 120.400 -0.003 0.000 2.448 163 K HA 0.359 4.678 4.320 -0.002 0.000 0.278 163 K C -0.874 175.612 176.600 -0.191 0.000 1.009 163 K CA 0.521 56.710 56.287 -0.164 0.000 0.995 163 K CB 0.343 32.786 32.500 -0.094 0.000 0.917 163 K HN 0.570 nan 8.250 nan 0.000 0.481 164 L N 2.574 123.664 121.223 -0.222 0.000 2.334 164 L HA 0.399 4.738 4.340 -0.002 0.000 0.273 164 L C -0.343 176.453 176.870 -0.124 0.000 1.013 164 L CA -1.482 53.270 54.840 -0.146 0.000 0.816 164 L CB 1.813 43.803 42.059 -0.115 0.000 1.278 164 L HN 0.279 nan 8.230 nan 0.000 0.431 165 V N 1.970 121.830 119.914 -0.091 0.000 2.872 165 V HA 0.151 4.270 4.120 -0.002 0.000 0.307 165 V C 1.254 177.310 176.094 -0.064 0.000 1.072 165 V CA 1.720 63.978 62.300 -0.071 0.000 1.148 165 V CB 0.842 32.631 31.823 -0.058 0.000 0.954 165 V HN 1.116 nan 8.190 nan 0.000 0.490 166 G N 2.678 111.445 108.800 -0.054 0.000 2.267 166 G HA2 0.082 4.041 3.960 -0.002 0.000 0.257 166 G HA3 0.082 4.041 3.960 -0.002 0.000 0.257 166 G C 0.929 175.798 174.900 -0.053 0.000 0.998 166 G CA 0.180 45.253 45.100 -0.046 0.000 0.620 166 G HN 2.516 nan 8.290 nan 0.000 0.529 167 G N -1.690 107.062 108.800 -0.079 0.000 2.570 167 G HA2 0.563 4.522 3.960 -0.002 0.000 0.686 167 G HA3 0.563 4.522 3.960 -0.002 0.000 0.686 167 G C 0.930 175.755 174.900 -0.125 0.000 1.257 167 G CA 0.867 45.909 45.100 -0.098 0.000 0.846 167 G HN 2.675 nan 8.290 nan 0.000 0.627 168 G N -0.265 108.432 108.800 -0.172 0.000 2.728 168 G HA2 0.384 4.343 3.960 -0.002 0.000 0.294 168 G HA3 0.384 4.343 3.960 -0.002 0.000 0.294 168 G C -0.586 174.097 174.900 -0.361 0.000 1.342 168 G CA 0.592 45.603 45.100 -0.148 0.000 0.866 168 G HN 2.084 nan 8.290 nan 0.000 0.534 169 H N -1.647 117.439 119.070 0.027 0.000 2.806 169 H HA 0.616 5.171 4.556 -0.001 0.000 0.367 169 H C -0.597 174.765 175.328 0.058 0.000 1.136 169 H CA -0.699 55.373 56.048 0.040 0.000 1.178 169 H CB 1.885 31.681 29.762 0.057 0.000 1.718 169 H HN 0.582 nan 8.280 nan 0.000 0.540 170 L N 4.170 125.511 121.223 0.196 0.000 2.276 170 L HA 0.349 4.688 4.340 -0.002 0.000 0.286 170 L C -1.142 175.893 176.870 0.274 0.000 1.024 170 L CA -0.521 54.442 54.840 0.205 0.000 0.826 170 L CB 0.115 42.283 42.059 0.182 0.000 1.211 170 L HN 0.502 nan 8.230 nan 0.000 0.422 171 I N 4.251 124.957 120.570 0.226 0.000 2.581 171 I HA 0.312 4.481 4.170 -0.002 0.000 0.288 171 I C 0.490 176.698 176.117 0.152 0.000 1.047 171 I CA -0.359 61.056 61.300 0.191 0.000 1.374 171 I CB 0.747 38.811 38.000 0.107 0.000 1.423 171 I HN 0.799 nan 8.210 nan 0.000 0.549 172 C N 4.912 124.251 119.300 0.064 0.000 2.971 172 C HA 0.688 5.147 4.460 -0.002 0.000 0.310 172 C C -0.496 174.435 174.990 -0.099 0.000 1.285 172 C CA -0.810 58.098 59.018 -0.182 0.000 1.593 172 C CB 2.232 29.529 27.740 -0.740 0.000 2.076 172 C HN 0.864 nan 8.230 nan 0.000 0.472 173 N N 0.420 119.053 118.700 -0.112 0.000 2.258 173 N HA 0.725 5.464 4.740 -0.002 0.000 0.299 173 N C -1.625 173.887 175.510 0.004 0.000 1.047 173 N CA -0.229 52.770 53.050 -0.084 0.000 0.814 173 N CB 1.957 40.394 38.487 -0.085 0.000 1.413 173 N HN 0.836 nan 8.380 nan 0.000 0.478 174 F N 0.557 120.414 119.950 -0.156 0.000 2.540 174 F HA 0.609 5.136 4.527 -0.002 0.000 0.317 174 F C -0.561 175.172 175.800 -0.111 0.000 1.104 174 F CA -0.928 56.987 58.000 -0.141 0.000 0.913 174 F CB 1.202 40.097 39.000 -0.175 0.000 1.170 174 F HN 0.042 nan 8.300 nan 0.000 0.450 175 K N 2.953 123.388 120.400 0.059 0.000 2.265 175 K HA 0.568 4.887 4.320 -0.002 0.000 0.267 175 K C -1.123 175.476 176.600 -0.002 0.000 0.994 175 K CA -0.653 55.629 56.287 -0.008 0.000 0.860 175 K CB 2.096 34.594 32.500 -0.003 0.000 1.099 175 K HN 0.861 nan 8.250 nan 0.000 0.448 176 T N 1.128 115.625 114.554 -0.095 0.000 2.848 176 T HA 0.263 4.612 4.350 -0.002 0.000 0.285 176 T C -0.353 174.133 174.700 -0.357 0.000 0.995 176 T CA -0.641 61.312 62.100 -0.244 0.000 0.970 176 T CB 1.740 70.341 68.868 -0.445 0.000 0.976 176 T HN 0.266 nan 8.240 nan 0.000 0.441 177 T N 3.312 117.694 114.554 -0.287 0.000 2.772 177 T HA 0.441 4.790 4.350 -0.002 0.000 0.288 177 T C -0.988 173.621 174.700 -0.152 0.000 0.994 177 T CA -0.431 61.549 62.100 -0.199 0.000 0.951 177 T CB 0.020 68.846 68.868 -0.071 0.000 0.933 177 T HN 0.418 nan 8.240 nan 0.000 0.447 178 Y N 2.907 123.277 120.300 0.116 0.000 2.341 178 Y HA 0.489 5.037 4.550 -0.002 0.000 0.340 178 Y C 1.040 177.113 175.900 0.288 0.000 0.997 178 Y CA -0.980 57.301 58.100 0.301 0.000 1.149 178 Y CB 0.867 39.532 38.460 0.341 0.000 1.171 178 Y HN 0.236 nan 8.280 nan 0.000 0.494 179 R N 1.929 122.726 120.500 0.496 0.000 2.393 179 R HA 0.382 4.721 4.340 -0.002 0.000 0.315 179 R C -0.329 176.184 176.300 0.354 0.000 0.952 179 R CA -0.710 55.615 56.100 0.376 0.000 0.842 179 R CB 2.120 32.543 30.300 0.205 0.000 1.163 179 R HN 0.671 nan 8.270 nan 0.000 0.450 180 S N 1.482 117.333 115.700 0.253 0.000 2.585 180 S HA 0.107 4.576 4.470 -0.002 0.000 0.273 180 S C 0.801 175.395 174.600 -0.011 0.000 1.339 180 S CA -0.156 58.005 58.200 -0.066 0.000 1.028 180 S CB 0.825 63.780 63.200 -0.408 0.000 0.906 180 S HN 0.600 nan 8.310 nan 0.000 0.528 181 K N 1.213 121.579 120.400 -0.057 0.000 2.361 181 K HA 0.146 4.465 4.320 -0.002 0.000 0.194 181 K C 0.350 176.915 176.600 -0.057 0.000 1.032 181 K CA 0.019 56.282 56.287 -0.040 0.000 1.048 181 K CB 0.183 32.659 32.500 -0.040 0.000 0.842 181 K HN 0.505 nan 8.250 nan 0.000 0.526 182 K N 2.489 122.828 120.400 -0.102 0.000 2.298 182 K HA 0.131 4.450 4.320 -0.002 0.000 0.280 182 K C -2.588 173.972 176.600 -0.066 0.000 1.032 182 K CA -2.059 54.174 56.287 -0.090 0.000 0.958 182 K CB 0.731 33.152 32.500 -0.131 0.000 0.978 182 K HN -0.260 nan 8.250 nan 0.000 0.472 183 P HA 0.006 nan 4.420 nan 0.000 0.271 183 P C -0.095 177.196 177.300 -0.015 0.000 1.218 183 P CA -0.071 63.019 63.100 -0.017 0.000 0.780 183 P CB 1.071 32.765 31.700 -0.010 0.000 0.901 184 A N 4.825 127.648 122.820 0.006 0.000 1.893 184 A HA -0.338 3.981 4.320 -0.002 0.000 0.222 184 A C 1.832 179.420 177.584 0.008 0.000 1.309 184 A CA 3.071 55.120 52.037 0.020 0.000 0.681 184 A CB -1.638 17.378 19.000 0.028 0.000 0.842 184 A HN 0.735 nan 8.150 nan 0.000 0.468 185 K N -1.016 119.386 120.400 0.004 0.000 2.362 185 K HA -0.152 4.167 4.320 -0.002 0.000 0.202 185 K C 0.771 177.368 176.600 -0.005 0.000 1.045 185 K CA 1.617 57.905 56.287 0.001 0.000 0.936 185 K CB -0.434 32.067 32.500 0.001 0.000 0.747 185 K HN 0.578 nan 8.250 nan 0.000 0.467 186 N N 0.715 119.406 118.700 -0.015 0.000 2.254 186 N HA 0.107 4.846 4.740 -0.002 0.000 0.190 186 N C -0.168 175.321 175.510 -0.036 0.000 1.107 186 N CA 0.147 53.183 53.050 -0.022 0.000 0.869 186 N CB 0.288 38.760 38.487 -0.025 0.000 0.983 186 N HN 0.162 nan 8.380 nan 0.000 0.487 187 L N -0.902 120.296 121.223 -0.041 0.000 2.342 187 L HA 0.512 4.851 4.340 -0.002 0.000 0.271 187 L C 0.131 176.994 176.870 -0.012 0.000 1.008 187 L CA -0.834 53.974 54.840 -0.052 0.000 0.818 187 L CB 1.664 43.647 42.059 -0.127 0.000 1.296 187 L HN -0.284 nan 8.230 nan 0.000 0.427 188 K N 2.450 122.842 120.400 -0.012 0.000 2.250 188 K HA 0.400 4.719 4.320 -0.002 0.000 0.280 188 K C -0.484 176.130 176.600 0.023 0.000 1.098 188 K CA -0.481 55.808 56.287 0.004 0.000 0.916 188 K CB 0.575 33.071 32.500 -0.007 0.000 1.209 188 K HN 0.734 nan 8.250 nan 0.000 0.461 189 M N 6.279 125.909 119.600 0.050 0.000 2.249 189 M HA 0.073 4.552 4.480 -0.002 0.000 0.340 189 M C -1.940 174.371 176.300 0.018 0.000 1.166 189 M CA -0.838 54.498 55.300 0.060 0.000 1.115 189 M CB 0.594 33.221 32.600 0.046 0.000 1.606 189 M HN 0.470 nan 8.290 nan 0.000 0.448 190 P HA 0.392 nan 4.420 nan 0.000 0.284 190 P C -0.483 176.855 177.300 0.064 0.000 1.292 190 P CA -0.559 62.541 63.100 -0.001 0.000 0.800 190 P CB 0.778 32.406 31.700 -0.120 0.000 1.188 191 G N -0.537 108.333 108.800 0.117 0.000 2.783 191 G HA2 0.332 4.291 3.960 -0.002 0.000 0.182 191 G HA3 0.332 4.291 3.960 -0.002 0.000 0.182 191 G C -0.479 174.539 174.900 0.197 0.000 1.516 191 G CA -0.506 44.673 45.100 0.132 0.000 1.079 191 G HN 0.374 nan 8.290 nan 0.000 0.573 192 V N 0.938 120.940 119.914 0.147 0.000 2.572 192 V HA 0.459 4.578 4.120 -0.002 0.000 0.291 192 V C -0.176 175.995 176.094 0.129 0.000 1.039 192 V CA 0.352 62.691 62.300 0.064 0.000 1.055 192 V CB -0.576 31.235 31.823 -0.021 0.000 0.969 192 V HN 0.692 nan 8.190 nan 0.000 0.482 193 Y N 3.695 123.798 120.300 -0.329 0.000 2.764 193 Y HA 0.777 5.326 4.550 -0.002 0.000 0.331 193 Y C -1.950 173.525 175.900 -0.708 0.000 1.280 193 Y CA -1.842 56.011 58.100 -0.411 0.000 1.065 193 Y CB 1.504 39.834 38.460 -0.216 0.000 1.319 193 Y HN 0.409 nan 8.280 nan 0.000 0.453 194 Y N 0.090 120.314 120.300 -0.127 0.000 2.477 194 Y HA 0.681 5.230 4.550 -0.001 0.000 0.347 194 Y C -1.095 174.690 175.900 -0.191 0.000 0.981 194 Y CA -1.518 56.463 58.100 -0.198 0.000 1.033 194 Y CB 2.419 40.835 38.460 -0.074 0.000 1.245 194 Y HN 0.505 nan 8.280 nan 0.000 0.455 195 V N 2.811 122.674 119.914 -0.085 0.000 2.378 195 V HA 0.235 4.354 4.120 -0.002 0.000 0.288 195 V C -0.749 175.215 176.094 -0.216 0.000 1.016 195 V CA -0.964 61.219 62.300 -0.196 0.000 0.840 195 V CB 1.214 32.856 31.823 -0.301 0.000 0.994 195 V HN 0.701 nan 8.190 nan 0.000 0.431 196 D N 3.860 124.145 120.400 -0.192 0.000 2.348 196 D HA 0.254 4.893 4.640 -0.002 0.000 0.253 196 D C -0.087 176.059 176.300 -0.257 0.000 1.161 196 D CA 0.267 54.186 54.000 -0.136 0.000 0.876 196 D CB 0.521 41.277 40.800 -0.073 0.000 1.160 196 D HN 0.488 nan 8.370 nan 0.000 0.459 197 H N 1.934 121.000 119.070 -0.007 0.000 2.492 197 H HA 0.391 4.946 4.556 -0.002 0.000 0.345 197 H C -0.062 175.278 175.328 0.020 0.000 1.136 197 H CA -0.517 55.529 56.048 -0.003 0.000 1.202 197 H CB 2.156 31.909 29.762 -0.015 0.000 1.524 197 H HN 0.204 nan 8.280 nan 0.000 0.506 198 R N 3.264 123.856 120.500 0.152 0.000 2.513 198 R HA 0.139 4.478 4.340 -0.002 0.000 0.283 198 R C -1.244 175.138 176.300 0.137 0.000 1.535 198 R CA -0.890 55.292 56.100 0.138 0.000 1.315 198 R CB 0.388 30.759 30.300 0.118 0.000 1.163 198 R HN 0.308 nan 8.270 nan 0.000 0.573 199 L N 3.281 124.586 121.223 0.137 0.000 2.367 199 L HA 0.305 4.644 4.340 -0.002 0.000 0.275 199 L C -0.711 176.275 176.870 0.194 0.000 1.129 199 L CA 0.764 55.682 54.840 0.131 0.000 0.839 199 L CB 0.838 42.943 42.059 0.076 0.000 1.133 199 L HN 0.522 nan 8.230 nan 0.000 0.453 200 E N 4.542 124.851 120.200 0.180 0.000 2.331 200 E HA 0.344 4.693 4.350 -0.002 0.000 0.275 200 E C -1.240 175.443 176.600 0.139 0.000 0.895 200 E CA -0.970 55.534 56.400 0.173 0.000 0.753 200 E CB 1.941 31.737 29.700 0.160 0.000 1.216 200 E HN 0.457 nan 8.360 nan 0.000 0.434 201 R N 3.125 123.690 120.500 0.108 0.000 2.267 201 R HA 0.156 4.495 4.340 -0.002 0.000 0.319 201 R C 0.639 176.950 176.300 0.019 0.000 1.067 201 R CA -0.150 55.977 56.100 0.045 0.000 0.936 201 R CB 0.361 30.674 30.300 0.022 0.000 1.006 201 R HN 0.522 nan 8.270 nan 0.000 0.452 202 I N 2.680 123.248 120.570 -0.004 0.000 2.494 202 I HA 0.080 4.249 4.170 -0.002 0.000 0.250 202 I C 0.450 176.550 176.117 -0.028 0.000 1.112 202 I CA 1.171 62.463 61.300 -0.014 0.000 1.438 202 I CB -0.538 37.453 38.000 -0.015 0.000 1.111 202 I HN 0.561 nan 8.210 nan 0.000 0.431 203 K N 0.712 121.076 120.400 -0.059 0.000 2.527 203 K HA 0.416 4.735 4.320 -0.002 0.000 0.260 203 K C -0.995 175.530 176.600 -0.125 0.000 0.937 203 K CA -0.549 55.709 56.287 -0.049 0.000 0.826 203 K CB 3.107 35.624 32.500 0.028 0.000 1.359 203 K HN 0.088 nan 8.250 nan 0.000 0.434 204 E N 0.542 120.694 120.200 -0.080 0.000 2.340 204 E HA 0.751 5.100 4.350 -0.002 0.000 0.273 204 E C -1.608 174.992 176.600 0.000 0.000 0.891 204 E CA -1.278 55.052 56.400 -0.117 0.000 0.757 204 E CB 2.140 31.744 29.700 -0.160 0.000 1.231 204 E HN 0.491 nan 8.360 nan 0.000 0.439 205 A N 2.485 125.343 122.820 0.065 0.000 2.386 205 A HA 0.604 4.923 4.320 -0.002 0.000 0.311 205 A C -0.854 176.735 177.584 0.009 0.000 1.068 205 A CA -0.690 51.382 52.037 0.058 0.000 0.743 205 A CB 0.679 19.736 19.000 0.095 0.000 1.258 205 A HN 0.744 nan 8.150 nan 0.000 0.429 206 D N 1.876 122.267 120.400 -0.015 0.000 2.760 206 D HA -0.105 4.534 4.640 -0.002 0.000 0.244 206 D C -0.378 175.898 176.300 -0.040 0.000 1.123 206 D CA 1.552 55.538 54.000 -0.024 0.000 0.719 206 D CB -0.806 39.985 40.800 -0.015 0.000 1.045 206 D HN 0.771 nan 8.370 nan 0.000 0.426 207 K N -0.104 120.264 120.400 -0.053 0.000 3.162 207 K HA -0.244 4.075 4.320 -0.002 0.000 0.268 207 K C 0.331 176.876 176.600 -0.092 0.000 1.062 207 K CA 1.238 57.484 56.287 -0.069 0.000 0.769 207 K CB -1.570 30.892 32.500 -0.063 0.000 1.274 207 K HN 0.767 nan 8.250 nan 0.000 0.478 208 E N -2.490 117.639 120.200 -0.118 0.000 2.883 208 E HA -0.262 4.087 4.350 -0.002 0.000 0.271 208 E C 0.571 177.033 176.600 -0.229 0.000 1.049 208 E CA 1.188 57.462 56.400 -0.210 0.000 0.817 208 E CB -1.591 28.012 29.700 -0.161 0.000 1.407 208 E HN 0.551 nan 8.360 nan 0.000 0.434 209 T N -0.736 113.749 114.554 -0.115 0.000 2.821 209 T HA -0.124 4.225 4.350 -0.002 0.000 0.267 209 T C 0.337 175.023 174.700 -0.023 0.000 1.046 209 T CA 1.589 63.664 62.100 -0.041 0.000 1.139 209 T CB -0.069 68.801 68.868 0.003 0.000 0.871 209 T HN 0.389 nan 8.240 nan 0.000 0.454 210 Y N 0.995 121.177 120.300 -0.196 0.000 2.391 210 Y HA 0.562 5.112 4.550 -0.001 0.000 0.341 210 Y C -1.647 174.060 175.900 -0.321 0.000 0.965 210 Y CA -1.347 56.624 58.100 -0.215 0.000 1.067 210 Y CB 1.533 39.914 38.460 -0.133 0.000 1.199 210 Y HN -0.229 nan 8.280 nan 0.000 0.450 211 V N 6.158 125.392 119.914 -1.133 0.000 2.686 211 V HA 0.309 4.428 4.120 -0.002 0.000 0.306 211 V C -0.883 174.625 176.094 -0.977 0.000 1.065 211 V CA -0.986 60.707 62.300 -1.012 0.000 0.894 211 V CB 1.817 32.958 31.823 -1.137 0.000 1.004 211 V HN 0.816 nan 8.190 nan 0.000 0.424 212 E N 3.509 123.307 120.200 -0.670 0.000 2.197 212 E HA 0.529 4.878 4.350 -0.002 0.000 0.281 212 E C -0.928 175.558 176.600 -0.191 0.000 0.995 212 E CA -0.458 55.719 56.400 -0.371 0.000 0.808 212 E CB 1.454 31.044 29.700 -0.182 0.000 1.093 212 E HN 0.684 nan 8.360 nan 0.000 0.394 213 Q N 2.277 122.004 119.800 -0.122 0.000 2.353 213 Q HA 0.295 4.634 4.340 -0.002 0.000 0.268 213 Q C -1.574 174.457 176.000 0.051 0.000 1.045 213 Q CA -0.809 54.986 55.803 -0.013 0.000 0.811 213 Q CB 1.925 30.662 28.738 -0.002 0.000 1.305 213 Q HN 0.547 nan 8.270 nan 0.000 0.447 214 H N 0.943 120.008 119.070 -0.008 0.000 2.572 214 H HA 0.471 5.026 4.556 -0.001 0.000 0.359 214 H C -1.564 173.779 175.328 0.026 0.000 1.134 214 H CA -0.443 55.601 56.048 -0.007 0.000 1.187 214 H CB 1.579 31.337 29.762 -0.006 0.000 1.597 214 H HN 0.539 nan 8.280 nan 0.000 0.524 215 E N 3.751 123.589 120.200 -0.603 0.000 2.272 215 E HA 0.431 4.780 4.350 -0.002 0.000 0.269 215 E C -1.445 174.950 176.600 -0.342 0.000 0.877 215 E CA -1.149 55.077 56.400 -0.291 0.000 0.755 215 E CB 1.859 31.496 29.700 -0.105 0.000 1.192 215 E HN 0.444 nan 8.360 nan 0.000 0.422 216 V N 1.779 121.649 119.914 -0.075 0.000 2.347 216 V HA 0.709 4.828 4.120 -0.002 0.000 0.280 216 V C -0.181 175.912 176.094 -0.001 0.000 1.021 216 V CA -0.820 61.476 62.300 -0.008 0.000 0.847 216 V CB 0.865 32.722 31.823 0.056 0.000 0.990 216 V HN 0.673 nan 8.190 nan 0.000 0.444 217 A N 4.664 127.468 122.820 -0.027 0.000 2.291 217 A HA 0.832 5.151 4.320 -0.002 0.000 0.311 217 A C -0.699 176.798 177.584 -0.146 0.000 1.224 217 A CA -0.547 51.393 52.037 -0.161 0.000 0.821 217 A CB 1.416 20.347 19.000 -0.115 0.000 1.172 217 A HN 0.749 nan 8.150 nan 0.000 0.494 218 V N 2.660 122.458 119.914 -0.193 0.000 2.407 218 V HA 0.600 4.719 4.120 -0.002 0.000 0.291 218 V C 0.623 176.611 176.094 -0.176 0.000 1.018 218 V CA -0.422 61.796 62.300 -0.137 0.000 0.842 218 V CB 1.240 33.023 31.823 -0.067 0.000 0.996 218 V HN 1.150 nan 8.190 nan 0.000 0.426 219 A N 6.267 128.954 122.820 -0.221 0.000 2.371 219 A HA 0.928 5.247 4.320 -0.002 0.000 0.257 219 A C 0.204 177.701 177.584 -0.144 0.000 1.089 219 A CA -0.268 51.641 52.037 -0.212 0.000 0.794 219 A CB 0.548 19.232 19.000 -0.526 0.000 1.029 219 A HN 1.053 nan 8.150 nan 0.000 0.488 220 R N -0.063 120.402 120.500 -0.057 0.000 2.728 220 R HA 0.569 4.908 4.340 -0.002 0.000 0.274 220 R C -1.742 174.543 176.300 -0.025 0.000 1.030 220 R CA -0.892 55.161 56.100 -0.077 0.000 0.876 220 R CB 0.426 30.730 30.300 0.008 0.000 1.259 220 R HN 0.476 nan 8.270 nan 0.000 0.468 221 Y N -0.286 120.120 120.300 0.176 0.000 2.418 221 Y HA 0.460 5.008 4.550 -0.002 0.000 0.327 221 Y C 0.602 176.616 175.900 0.191 0.000 1.309 221 Y CA -1.267 56.976 58.100 0.238 0.000 1.423 221 Y CB 0.874 39.419 38.460 0.141 0.000 1.423 221 Y HN 0.639 nan 8.280 nan 0.000 0.532 222 C N 2.581 122.110 119.300 0.382 0.000 2.566 222 C HA 0.116 4.575 4.460 -0.002 0.000 0.393 222 C C 0.927 175.970 174.990 0.088 0.000 1.309 222 C CA -0.817 58.257 59.018 0.093 0.000 1.801 222 C CB -1.308 26.444 27.740 0.019 0.000 2.493 222 C HN 0.836 nan 8.230 nan 0.000 0.575 223 D N 3.807 124.228 120.400 0.035 0.000 2.219 223 D HA -0.015 4.624 4.640 -0.002 0.000 0.205 223 D C 0.792 177.102 176.300 0.017 0.000 0.970 223 D CA 0.631 54.652 54.000 0.035 0.000 0.851 223 D CB -0.359 40.451 40.800 0.016 0.000 0.943 223 D HN 0.631 nan 8.370 nan 0.000 0.488 224 L N 2.236 123.459 121.223 -0.000 0.000 2.506 224 L HA 0.118 4.457 4.340 -0.002 0.000 0.281 224 L C -1.611 175.259 176.870 0.000 0.000 1.228 224 L CA -1.308 53.528 54.840 -0.007 0.000 0.850 224 L CB -0.454 41.593 42.059 -0.020 0.000 1.110 224 L HN -0.045 nan 8.230 nan 0.000 0.496 225 P HA 0.160 nan 4.420 nan 0.000 0.275 225 P C -1.029 176.269 177.300 -0.005 0.000 1.227 225 P CA -0.360 62.738 63.100 -0.003 0.000 0.781 225 P CB 1.128 32.825 31.700 -0.004 0.000 0.906 226 S N 1.677 117.373 115.700 -0.006 0.000 2.549 226 S HA 0.274 4.743 4.470 -0.002 0.000 0.297 226 S C 0.901 175.496 174.600 -0.008 0.000 1.115 226 S CA -0.823 57.373 58.200 -0.007 0.000 1.059 226 S CB 1.799 64.994 63.200 -0.009 0.000 1.046 226 S HN 0.351 nan 8.310 nan 0.000 0.506 227 K N 0.894 121.289 120.400 -0.008 0.000 2.393 227 K HA 0.253 4.572 4.320 -0.002 0.000 0.193 227 K C 0.157 176.751 176.600 -0.009 0.000 1.026 227 K CA 0.291 56.573 56.287 -0.008 0.000 1.064 227 K CB -0.006 32.489 32.500 -0.007 0.000 0.833 227 K HN 0.498 nan 8.250 nan 0.000 0.521 228 L N 0.000 121.217 121.223 -0.010 0.000 2.949 228 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 228 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 228 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502