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 2nul_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVTFHTNHGD IVIKTFDDKA PETVKNFLDY CREGFYNNTI FHRVINGFMI DATA SEQUENCE QGGGFEPGMK QKATKEPIKN EANNGLKNTR GTLAMARTQA PHSATAQFFI DATA SEQUENCE NVVDNDFLNF SGESLQGWGY CVFAEVVDGM DVVDKIKGVA TGRSGMHQDV DATA SEQUENCE PKEDVIIESV TVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.253 176.300 -0.078 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 2 V N 0.063 119.896 119.914 -0.135 0.000 2.760 2 V HA 0.624 nan 4.120 nan 0.000 0.309 2 V C -1.835 174.090 176.094 -0.281 0.000 1.077 2 V CA -0.561 61.640 62.300 -0.165 0.000 0.910 2 V CB 3.630 35.370 31.823 -0.139 0.000 1.008 2 V HN 0.723 8.806 8.190 -0.178 0.000 0.424 3 T N 8.264 122.670 114.554 -0.246 0.000 2.792 3 T HA 0.712 nan 4.350 nan 0.000 0.280 3 T C -1.173 173.322 174.700 -0.343 0.000 0.990 3 T CA -1.220 60.675 62.100 -0.343 0.000 0.960 3 T CB 1.374 70.044 68.868 -0.331 0.000 0.939 3 T HN 0.893 8.928 8.240 -0.153 0.113 0.439 4 F N 5.630 125.436 119.950 -0.239 0.000 2.404 4 F HA 0.343 nan 4.527 nan 0.000 0.358 4 F C -0.324 175.364 175.800 -0.188 0.000 1.120 4 F CA -2.795 55.126 58.000 -0.132 0.000 1.144 4 F CB -0.145 38.887 39.000 0.054 0.000 1.133 4 F HN 0.839 8.974 8.300 -0.275 0.000 0.495 5 H N 6.257 125.500 119.070 0.289 0.000 2.820 5 H HA 0.383 nan 4.556 nan 0.000 0.278 5 H C -0.436 175.009 175.328 0.196 0.000 1.142 5 H CA -0.534 55.630 56.048 0.192 0.000 1.346 5 H CB -0.824 29.018 29.762 0.134 0.000 1.438 5 H HN 0.775 9.156 8.280 0.168 0.000 0.473 6 T N 1.685 116.411 114.554 0.288 0.000 2.936 6 T HA 0.432 nan 4.350 nan 0.000 0.282 6 T C 1.581 176.412 174.700 0.217 0.000 1.003 6 T CA -2.584 59.679 62.100 0.272 0.000 1.005 6 T CB 2.174 71.238 68.868 0.327 0.000 1.097 6 T HN 0.114 8.514 8.240 0.267 0.000 0.532 7 N N 1.671 120.490 118.700 0.199 0.000 2.571 7 N HA -0.100 nan 4.740 nan 0.000 0.189 7 N C 0.336 175.842 175.510 -0.006 0.000 1.154 7 N CA 1.753 54.856 53.050 0.089 0.000 0.907 7 N CB -0.639 37.878 38.487 0.049 0.000 0.977 7 N HN 0.417 8.940 8.380 0.239 0.000 0.449 8 H N -2.570 116.546 119.070 0.076 0.000 2.755 8 H HA 0.266 nan 4.556 nan 0.000 0.273 8 H C -0.837 174.522 175.328 0.052 0.000 1.055 8 H CA 0.565 56.641 56.048 0.046 0.000 1.191 8 H CB 1.133 30.906 29.762 0.018 0.000 1.536 8 H HN -0.105 8.272 8.280 0.306 0.087 0.529 9 G N -1.035 107.868 108.800 0.170 0.000 2.354 9 G HA2 -0.288 nan 3.960 nan 0.000 0.582 9 G HA3 -0.288 nan 3.960 nan 0.000 0.582 9 G C -2.802 172.192 174.900 0.157 0.000 1.316 9 G CA -0.769 44.414 45.100 0.138 0.000 0.995 9 G HN -0.568 7.651 8.290 0.182 0.180 0.573 10 D N -0.195 120.284 120.400 0.132 0.000 2.264 10 D HA 0.513 nan 4.640 nan 0.000 0.249 10 D C -0.640 175.695 176.300 0.057 0.000 1.070 10 D CA 0.067 54.129 54.000 0.104 0.000 0.912 10 D CB 0.980 41.842 40.800 0.104 0.000 1.193 10 D HN 0.032 8.471 8.370 0.114 0.000 0.427 11 I N 2.452 123.043 120.570 0.035 0.000 2.439 11 I HA 0.189 nan 4.170 nan 0.000 0.283 11 I C -1.300 174.736 176.117 -0.135 0.000 1.023 11 I CA -0.854 60.444 61.300 -0.003 0.000 1.100 11 I CB 2.574 40.639 38.000 0.108 0.000 1.238 11 I HN 0.317 8.544 8.210 0.028 0.000 0.445 12 V N 7.814 127.645 119.914 -0.138 0.000 2.481 12 V HA 0.704 nan 4.120 nan 0.000 0.286 12 V C -1.367 174.586 176.094 -0.234 0.000 1.042 12 V CA -1.109 61.079 62.300 -0.187 0.000 0.928 12 V CB 0.771 32.523 31.823 -0.118 0.000 0.986 12 V HN 0.911 8.934 8.190 -0.094 0.111 0.462 13 I N 5.889 126.280 120.570 -0.298 0.000 2.647 13 I HA 0.638 nan 4.170 nan 0.000 0.295 13 I C -2.157 173.787 176.117 -0.289 0.000 1.078 13 I CA -1.037 60.060 61.300 -0.338 0.000 1.048 13 I CB 4.684 42.384 38.000 -0.501 0.000 1.239 13 I HN 0.973 9.004 8.210 -0.298 0.000 0.421 14 K N 3.914 124.118 120.400 -0.327 0.000 2.221 14 K HA 0.615 nan 4.320 nan 0.000 0.258 14 K C -1.507 174.797 176.600 -0.494 0.000 0.944 14 K CA -1.729 54.378 56.287 -0.299 0.000 0.823 14 K CB 2.670 35.035 32.500 -0.225 0.000 1.113 14 K HN 0.472 8.499 8.250 -0.371 0.000 0.431 15 T N -2.719 111.619 114.554 -0.360 0.000 2.929 15 T HA 0.572 nan 4.350 nan 0.000 0.284 15 T C 0.025 174.523 174.700 -0.337 0.000 1.014 15 T CA -2.077 59.788 62.100 -0.392 0.000 1.051 15 T CB 1.117 69.956 68.868 -0.049 0.000 1.028 15 T HN 0.235 8.348 8.240 -0.211 0.000 0.485 16 F N 2.432 122.379 119.950 -0.005 0.000 2.508 16 F HA 0.303 nan 4.527 nan 0.000 0.329 16 F C -0.237 175.584 175.800 0.036 0.000 1.198 16 F CA -3.053 54.947 58.000 0.001 0.000 1.268 16 F CB -1.912 37.076 39.000 -0.019 0.000 1.584 16 F HN 0.652 8.699 8.300 -0.258 0.099 0.570 17 D N 2.346 122.841 120.400 0.158 0.000 2.133 17 D HA -0.330 nan 4.640 nan 0.000 0.192 17 D C 0.687 177.049 176.300 0.104 0.000 1.001 17 D CA 3.767 57.836 54.000 0.116 0.000 0.844 17 D CB -0.448 40.398 40.800 0.076 0.000 0.944 17 D HN -0.479 7.917 8.370 0.119 0.045 0.447 18 D N -4.111 116.349 120.400 0.099 0.000 2.224 18 D HA -0.186 nan 4.640 nan 0.000 0.205 18 D C 0.588 176.925 176.300 0.062 0.000 0.965 18 D CA 1.862 55.903 54.000 0.068 0.000 0.852 18 D CB -0.455 40.377 40.800 0.052 0.000 0.947 18 D HN 0.342 8.778 8.370 0.111 0.000 0.494 19 K N -2.150 118.302 120.400 0.086 0.000 2.356 19 K HA 0.005 nan 4.320 nan 0.000 0.195 19 K C -0.043 176.601 176.600 0.072 0.000 1.037 19 K CA 0.186 56.503 56.287 0.049 0.000 1.014 19 K CB 1.184 33.679 32.500 -0.007 0.000 0.815 19 K HN -0.613 7.593 8.250 0.140 0.127 0.507 20 A N -0.739 122.153 122.820 0.120 0.000 3.300 20 A HA 0.638 nan 4.320 nan 0.000 0.300 20 A C -2.935 174.708 177.584 0.098 0.000 1.099 20 A CA -1.922 50.184 52.037 0.115 0.000 0.846 20 A CB 0.160 19.271 19.000 0.184 0.000 1.255 20 A HN -0.425 7.812 8.150 0.146 0.000 0.519 21 P HA -0.341 nan 4.420 nan 0.000 0.214 21 P C 1.294 178.614 177.300 0.032 0.000 1.163 21 P CA 2.888 66.018 63.100 0.050 0.000 0.883 21 P CB 0.265 31.986 31.700 0.035 0.000 0.788 22 E N -3.011 117.201 120.200 0.020 0.000 2.106 22 E HA -0.305 nan 4.350 nan 0.000 0.192 22 E C 2.255 178.846 176.600 -0.015 0.000 0.984 22 E CA 3.061 59.460 56.400 -0.001 0.000 0.806 22 E CB -0.037 29.662 29.700 -0.002 0.000 0.750 22 E HN -0.233 8.409 8.360 0.026 -0.267 0.458 23 T N 2.975 117.521 114.554 -0.014 0.000 2.737 23 T HA -0.205 nan 4.350 nan 0.000 0.265 23 T C 2.144 176.787 174.700 -0.096 0.000 1.038 23 T CA 4.654 66.702 62.100 -0.086 0.000 1.144 23 T CB -0.257 68.559 68.868 -0.086 0.000 0.866 23 T HN -0.273 8.276 8.240 0.011 -0.302 0.434 24 V N 2.049 121.981 119.914 0.030 0.000 2.358 24 V HA -0.370 nan 4.120 nan 0.000 0.246 24 V C 1.277 177.441 176.094 0.116 0.000 1.047 24 V CA 4.852 67.233 62.300 0.135 0.000 1.035 24 V CB -1.016 30.910 31.823 0.170 0.000 0.658 24 V HN 0.466 8.691 8.190 0.059 0.000 0.452 25 K N -0.690 119.738 120.400 0.047 0.000 2.097 25 K HA -0.349 nan 4.320 nan 0.000 0.206 25 K C 1.857 178.436 176.600 -0.034 0.000 1.049 25 K CA 3.238 59.529 56.287 0.007 0.000 0.933 25 K CB -0.672 31.819 32.500 -0.015 0.000 0.717 25 K HN 0.111 8.384 8.250 0.038 0.000 0.442 26 N N -0.469 118.209 118.700 -0.037 0.000 2.106 26 N HA -0.252 nan 4.740 nan 0.000 0.188 26 N C 1.651 177.159 175.510 -0.004 0.000 1.029 26 N CA 3.183 56.176 53.050 -0.095 0.000 0.848 26 N CB 0.106 38.563 38.487 -0.049 0.000 1.007 26 N HN -0.467 7.793 8.380 -0.020 0.108 0.423 27 F N 1.446 121.371 119.950 -0.042 0.000 2.075 27 F HA -0.294 nan 4.527 nan 0.000 0.297 27 F C 1.623 177.538 175.800 0.192 0.000 1.113 27 F CA 3.339 61.402 58.000 0.105 0.000 1.218 27 F CB 0.216 39.165 39.000 -0.086 0.000 0.984 27 F HN -0.076 8.319 8.300 0.159 0.000 0.472 28 L N -2.499 118.710 121.223 -0.024 0.000 2.141 28 L HA -0.493 nan 4.340 nan 0.000 0.209 28 L C 2.032 178.836 176.870 -0.109 0.000 1.094 28 L CA 3.066 57.839 54.840 -0.113 0.000 0.763 28 L CB -0.833 41.229 42.059 0.004 0.000 0.908 28 L HN 0.365 8.687 8.230 0.152 0.000 0.437 29 D N 0.473 120.793 120.400 -0.133 0.000 2.097 29 D HA -0.265 nan 4.640 nan 0.000 0.195 29 D C 2.552 178.740 176.300 -0.185 0.000 0.989 29 D CA 3.731 57.616 54.000 -0.191 0.000 0.827 29 D CB -0.522 40.094 40.800 -0.307 0.000 0.966 29 D HN -0.336 7.962 8.370 -0.120 0.000 0.456 30 Y N -0.622 119.564 120.300 -0.190 0.000 2.207 30 Y HA -0.350 nan 4.550 nan 0.000 0.287 30 Y C 2.388 178.218 175.900 -0.118 0.000 1.156 30 Y CA 3.520 61.446 58.100 -0.291 0.000 1.182 30 Y CB -0.729 37.373 38.460 -0.597 0.000 0.979 30 Y HN -0.576 7.545 8.280 -0.265 0.000 0.521 31 C N -1.435 117.918 119.300 0.088 0.000 2.432 31 C HA -0.374 nan 4.460 nan 0.000 0.277 31 C C 2.788 177.823 174.990 0.075 0.000 1.249 31 C CA 3.845 62.931 59.018 0.113 0.000 1.725 31 C CB -1.772 25.907 27.740 -0.101 0.000 2.028 31 C HN 0.042 8.195 8.230 -0.014 0.068 0.477 32 R N -0.588 119.920 120.500 0.014 0.000 2.092 32 R HA -0.263 nan 4.340 nan 0.000 0.231 32 R C 2.078 178.394 176.300 0.027 0.000 1.119 32 R CA 2.860 58.968 56.100 0.013 0.000 0.970 32 R CB -0.363 29.928 30.300 -0.014 0.000 0.864 32 R HN 0.312 8.463 8.270 -0.024 0.104 0.440 33 E N -3.291 116.927 120.200 0.030 0.000 2.478 33 E HA -0.036 nan 4.350 nan 0.000 0.198 33 E C 0.432 177.077 176.600 0.074 0.000 1.046 33 E CA -0.270 56.156 56.400 0.044 0.000 0.870 33 E CB -0.618 29.110 29.700 0.048 0.000 0.818 33 E HN -0.378 7.991 8.360 0.015 0.000 0.527 34 G N -2.092 106.764 108.800 0.094 0.000 2.136 34 G HA2 -0.264 nan 3.960 nan 0.000 0.242 34 G HA3 -0.264 nan 3.960 nan 0.000 0.242 34 G C 0.632 175.579 174.900 0.078 0.000 0.989 34 G CA 0.081 45.234 45.100 0.088 0.000 0.682 34 G HN -0.385 7.784 8.290 0.100 0.181 0.522 35 F N 2.675 122.576 119.950 -0.081 0.000 2.171 35 F HA -0.286 nan 4.527 nan 0.000 0.300 35 F C -0.208 175.435 175.800 -0.263 0.000 1.090 35 F CA 3.858 61.734 58.000 -0.205 0.000 1.293 35 F CB 0.587 39.415 39.000 -0.285 0.000 1.013 35 F HN -0.069 8.320 8.300 0.209 0.037 0.486 36 Y N -5.043 115.344 120.300 0.145 0.000 2.511 36 Y HA -0.139 nan 4.550 nan 0.000 0.279 36 Y C -0.485 175.370 175.900 -0.075 0.000 1.157 36 Y CA 0.581 58.687 58.100 0.010 0.000 1.300 36 Y CB -0.768 37.737 38.460 0.075 0.000 1.052 36 Y HN -0.477 7.883 8.280 0.170 0.022 0.529 37 N N 0.807 119.551 118.700 0.073 0.000 2.483 37 N HA -0.214 nan 4.740 nan 0.000 0.264 37 N C -0.621 174.875 175.510 -0.024 0.000 1.197 37 N CA 1.056 54.134 53.050 0.047 0.000 0.927 37 N CB -0.386 38.130 38.487 0.048 0.000 1.065 37 N HN -0.826 7.422 8.380 0.056 0.166 0.461 38 N N 0.986 119.684 118.700 -0.003 0.000 2.783 38 N HA -0.379 nan 4.740 nan 0.000 0.247 38 N C -1.636 173.835 175.510 -0.064 0.000 1.089 38 N CA 1.287 54.321 53.050 -0.028 0.000 0.690 38 N CB -0.555 37.907 38.487 -0.042 0.000 0.991 38 N HN 0.466 8.864 8.380 0.031 0.000 0.552 39 T N -8.171 106.348 114.554 -0.059 0.000 2.930 39 T HA 0.783 nan 4.350 nan 0.000 0.290 39 T C -1.363 173.298 174.700 -0.065 0.000 1.052 39 T CA -2.070 59.982 62.100 -0.081 0.000 1.017 39 T CB 3.647 72.457 68.868 -0.097 0.000 1.137 39 T HN -0.758 7.462 8.240 -0.034 0.000 0.511 40 I N -5.154 115.388 120.570 -0.047 0.000 3.133 40 I HA 1.033 nan 4.170 nan 0.000 0.311 40 I C -1.480 174.570 176.117 -0.113 0.000 1.072 40 I CA -2.890 58.402 61.300 -0.014 0.000 1.015 40 I CB 3.159 41.196 38.000 0.060 0.000 1.233 40 I HN 0.065 8.265 8.210 -0.017 0.000 0.473 41 F N 0.027 119.980 119.950 0.006 0.000 2.334 41 F HA 0.199 nan 4.527 nan 0.000 0.365 41 F C -0.182 175.571 175.800 -0.079 0.000 1.124 41 F CA 0.028 57.989 58.000 -0.065 0.000 1.166 41 F CB -0.295 38.652 39.000 -0.088 0.000 1.355 41 F HN -0.057 8.417 8.300 0.290 0.000 0.532 42 H N 1.586 120.642 119.070 -0.023 0.000 2.551 42 H HA 0.073 nan 4.556 nan 0.000 0.266 42 H C -0.551 174.715 175.328 -0.103 0.000 0.964 42 H CA -0.241 55.729 56.048 -0.129 0.000 1.180 42 H CB 0.788 30.347 29.762 -0.339 0.000 1.408 42 H HN -0.147 8.163 8.280 0.050 0.000 0.563 43 R N 0.296 120.467 120.500 -0.549 0.000 2.473 43 R HA 0.234 nan 4.340 nan 0.000 0.303 43 R C -2.566 173.617 176.300 -0.195 0.000 1.002 43 R CA -0.638 55.258 56.100 -0.340 0.000 0.884 43 R CB 2.510 32.562 30.300 -0.413 0.000 1.173 43 R HN -0.778 7.119 8.270 -0.553 0.041 0.464 44 V N 8.212 128.056 119.914 -0.116 0.000 2.443 44 V HA 0.688 nan 4.120 nan 0.000 0.293 44 V C -1.087 174.971 176.094 -0.060 0.000 1.021 44 V CA -0.755 61.487 62.300 -0.096 0.000 0.848 44 V CB 1.957 33.727 31.823 -0.089 0.000 0.998 44 V HN 0.472 8.607 8.190 -0.092 0.000 0.424 45 I N 9.019 129.558 120.570 -0.052 0.000 2.420 45 I HA 0.181 nan 4.170 nan 0.000 0.282 45 I C -1.408 174.741 176.117 0.054 0.000 1.019 45 I CA -1.342 59.981 61.300 0.038 0.000 1.130 45 I CB 2.314 40.420 38.000 0.177 0.000 1.262 45 I HN 0.925 9.074 8.210 -0.102 0.000 0.454 46 N N 9.360 128.081 118.700 0.035 0.000 2.407 46 N HA -0.229 nan 4.740 nan 0.000 0.250 46 N C 0.942 176.501 175.510 0.082 0.000 1.236 46 N CA 1.951 55.021 53.050 0.034 0.000 0.879 46 N CB 0.392 38.888 38.487 0.015 0.000 1.088 46 N HN 0.533 8.926 8.380 0.023 0.000 0.450 47 G N 2.305 111.152 108.800 0.080 0.000 2.166 47 G HA2 -0.345 nan 3.960 nan 0.000 0.260 47 G HA3 -0.345 nan 3.960 nan 0.000 0.260 47 G C -1.876 173.161 174.900 0.229 0.000 0.986 47 G CA 0.599 45.767 45.100 0.114 0.000 0.683 47 G HN 0.512 8.831 8.290 0.047 0.000 0.527 48 F N 0.084 120.044 119.950 0.017 0.000 1.881 48 F HA 0.523 nan 4.527 nan 0.000 0.233 48 F C -2.510 173.298 175.800 0.013 0.000 1.186 48 F CA -0.132 57.887 58.000 0.032 0.000 1.298 48 F CB 2.019 41.035 39.000 0.028 0.000 1.756 48 F HN -0.255 8.102 8.300 0.185 0.054 0.431 49 M N -6.102 113.289 119.600 -0.350 0.000 2.853 49 M HA 0.443 nan 4.480 nan 0.000 0.273 49 M C -2.915 173.238 176.300 -0.246 0.000 1.128 49 M CA -0.409 54.664 55.300 -0.378 0.000 0.814 49 M CB 3.458 35.643 32.600 -0.691 0.000 1.667 49 M HN -0.386 7.792 8.290 -0.187 0.000 0.519 50 I N -5.344 115.162 120.570 -0.107 0.000 2.406 50 I HA 0.783 nan 4.170 nan 0.000 0.290 50 I C -2.253 173.921 176.117 0.094 0.000 0.999 50 I CA -1.852 59.409 61.300 -0.065 0.000 1.124 50 I CB 2.221 40.115 38.000 -0.176 0.000 1.289 50 I HN 0.141 8.333 8.210 -0.030 0.000 0.441 51 Q N 6.221 126.033 119.800 0.020 0.000 2.337 51 Q HA 0.849 nan 4.340 nan 0.000 0.266 51 Q C -1.470 174.406 176.000 -0.207 0.000 1.023 51 Q CA -1.886 53.882 55.803 -0.060 0.000 0.829 51 Q CB 4.338 32.966 28.738 -0.182 0.000 1.306 51 Q HN 0.903 9.031 8.270 -0.062 0.105 0.449 52 G N 1.075 109.543 108.800 -0.552 0.000 2.815 52 G HA2 0.699 nan 3.960 nan 0.000 0.305 52 G HA3 0.699 nan 3.960 nan 0.000 0.305 52 G C -1.892 172.615 174.900 -0.655 0.000 1.277 52 G CA -0.490 44.226 45.100 -0.641 0.000 0.795 52 G HN 0.630 8.430 8.290 -0.816 0.000 0.528 53 G N -1.372 107.216 108.800 -0.353 0.000 2.143 53 G HA2 -0.375 nan 3.960 nan 0.000 0.249 53 G HA3 -0.375 nan 3.960 nan 0.000 0.249 53 G C -0.699 174.317 174.900 0.193 0.000 0.981 53 G CA 0.928 46.143 45.100 0.193 0.000 0.665 53 G HN -0.026 8.034 8.290 -0.383 0.000 0.528 54 G N -4.083 104.733 108.800 0.026 0.000 2.801 54 G HA2 0.293 nan 3.960 nan 0.000 0.213 54 G HA3 0.293 nan 3.960 nan 0.000 0.213 54 G C -1.769 172.770 174.900 -0.602 0.000 1.052 54 G CA -0.742 44.224 45.100 -0.225 0.000 0.868 54 G HN 0.195 8.532 8.290 0.078 0.000 0.589 55 F N -1.909 117.886 119.950 -0.260 0.000 2.603 55 F HA 0.699 nan 4.527 nan 0.000 0.317 55 F C -1.954 173.729 175.800 -0.195 0.000 1.066 55 F CA -2.135 55.717 58.000 -0.246 0.000 0.941 55 F CB 3.811 42.627 39.000 -0.307 0.000 1.291 55 F HN -0.662 7.673 8.300 0.058 0.000 0.472 56 E N 0.131 120.336 120.200 0.008 0.000 2.232 56 E HA 0.496 nan 4.350 nan 0.000 0.265 56 E C -1.991 174.619 176.600 0.016 0.000 1.001 56 E CA -2.981 53.400 56.400 -0.031 0.000 0.870 56 E CB 0.758 30.416 29.700 -0.069 0.000 1.175 56 E HN 0.489 8.741 8.360 0.018 0.119 0.407 57 P HA -0.299 nan 4.420 nan 0.000 0.263 57 P C -0.015 177.291 177.300 0.009 0.000 1.175 57 P CA 1.318 64.425 63.100 0.011 0.000 0.761 57 P CB -0.112 31.594 31.700 0.010 0.000 0.794 58 G N 3.613 112.416 108.800 0.005 0.000 2.141 58 G HA2 -0.317 nan 3.960 nan 0.000 0.231 58 G HA3 -0.317 nan 3.960 nan 0.000 0.231 58 G C 0.108 175.013 174.900 0.008 0.000 0.984 58 G CA -0.196 44.907 45.100 0.004 0.000 0.660 58 G HN 0.222 8.512 8.290 0.001 0.000 0.525 59 M N -3.274 116.325 119.600 -0.002 0.000 2.461 59 M HA -0.463 nan 4.480 nan 0.000 0.203 59 M C -1.253 175.166 176.300 0.199 0.000 0.428 59 M CA 0.297 55.597 55.300 -0.001 0.000 0.509 59 M CB -2.093 30.419 32.600 -0.148 0.000 1.851 59 M HN -0.262 7.978 8.290 -0.006 0.046 0.834 60 K N 0.600 121.091 120.400 0.151 0.000 2.284 60 K HA 0.143 nan 4.320 nan 0.000 0.287 60 K C -0.892 175.716 176.600 0.013 0.000 1.081 60 K CA -1.561 54.774 56.287 0.081 0.000 0.910 60 K CB 0.154 32.658 32.500 0.007 0.000 1.088 60 K HN -0.646 7.651 8.250 0.101 0.014 0.478 61 Q N 6.318 126.079 119.800 -0.065 0.000 2.311 61 Q HA -0.004 nan 4.340 nan 0.000 0.272 61 Q C -0.602 175.208 176.000 -0.317 0.000 1.012 61 Q CA 0.746 56.284 55.803 -0.440 0.000 0.891 61 Q CB 0.517 29.064 28.738 -0.318 0.000 1.201 61 Q HN 0.421 8.719 8.270 0.046 0.000 0.391 62 K N 6.244 126.413 120.400 -0.386 0.000 2.118 62 K HA 0.070 nan 4.320 nan 0.000 0.267 62 K C -1.211 175.337 176.600 -0.088 0.000 0.991 62 K CA -0.600 55.544 56.287 -0.238 0.000 0.916 62 K CB 1.112 33.376 32.500 -0.393 0.000 1.041 62 K HN -0.037 7.872 8.250 -0.568 0.000 0.455 63 A N 2.454 125.274 122.820 0.000 0.000 2.340 63 A HA 0.112 nan 4.320 nan 0.000 0.268 63 A C -0.509 177.165 177.584 0.150 0.000 1.100 63 A CA 0.134 52.195 52.037 0.040 0.000 0.803 63 A CB 0.691 19.708 19.000 0.028 0.000 1.043 63 A HN 0.167 8.309 8.150 -0.014 0.000 0.488 64 T N -2.594 111.998 114.554 0.063 0.000 2.910 64 T HA 0.367 nan 4.350 nan 0.000 0.287 64 T C -0.718 174.010 174.700 0.047 0.000 1.050 64 T CA -1.441 60.670 62.100 0.018 0.000 1.011 64 T CB 1.718 70.544 68.868 -0.070 0.000 1.195 64 T HN -0.219 8.037 8.240 0.026 0.000 0.540 65 K N -0.045 120.404 120.400 0.082 0.000 2.318 65 K HA 0.149 nan 4.320 nan 0.000 0.243 65 K C -0.047 176.559 176.600 0.009 0.000 1.047 65 K CA -0.341 55.948 56.287 0.004 0.000 0.937 65 K CB 0.420 32.856 32.500 -0.106 0.000 1.225 65 K HN 0.346 8.726 8.250 0.218 0.000 0.506 66 E N 0.201 120.390 120.200 -0.018 0.000 2.437 66 E HA 0.028 nan 4.350 nan 0.000 0.263 66 E C -2.298 174.301 176.600 -0.001 0.000 1.030 66 E CA -1.014 55.379 56.400 -0.011 0.000 0.934 66 E CB -1.363 28.323 29.700 -0.024 0.000 0.943 66 E HN 0.129 8.466 8.360 -0.038 0.000 0.444 67 P HA 0.316 nan 4.420 nan 0.000 0.272 67 P C -1.199 176.105 177.300 0.007 0.000 1.240 67 P CA -0.542 62.567 63.100 0.016 0.000 0.791 67 P CB 0.754 32.465 31.700 0.019 0.000 0.978 68 I N -6.791 113.784 120.570 0.009 0.000 2.982 68 I HA 0.534 nan 4.170 nan 0.000 0.312 68 I C -1.301 174.827 176.117 0.018 0.000 1.041 68 I CA -2.504 58.797 61.300 0.001 0.000 1.053 68 I CB 3.216 41.209 38.000 -0.012 0.000 1.248 68 I HN 0.439 8.657 8.210 0.014 0.000 0.471 69 K N -0.089 120.330 120.400 0.032 0.000 2.298 69 K HA -0.105 nan 4.320 nan 0.000 0.280 69 K C -0.809 175.812 176.600 0.035 0.000 1.032 69 K CA -0.541 55.823 56.287 0.129 0.000 0.958 69 K CB 0.588 33.121 32.500 0.055 0.000 0.978 69 K HN 0.006 8.635 8.250 0.011 -0.372 0.472 70 N N 3.345 121.969 118.700 -0.125 0.000 2.447 70 N HA -0.229 nan 4.740 nan 0.000 0.263 70 N C -0.131 175.307 175.510 -0.120 0.000 1.226 70 N CA 0.959 53.786 53.050 -0.371 0.000 0.906 70 N CB 0.686 38.554 38.487 -1.031 0.000 1.060 70 N HN 0.249 8.570 8.380 -0.099 0.000 0.468 71 E N 5.168 125.376 120.200 0.013 0.000 2.569 71 E HA 0.076 nan 4.350 nan 0.000 0.205 71 E C -0.610 176.026 176.600 0.059 0.000 1.006 71 E CA -0.068 56.380 56.400 0.080 0.000 0.985 71 E CB 0.139 29.873 29.700 0.057 0.000 1.060 71 E HN 0.403 8.761 8.360 -0.002 0.000 0.460 72 A N -0.688 122.198 122.820 0.110 0.000 2.172 72 A HA -0.181 nan 4.320 nan 0.000 0.216 72 A C 0.678 177.935 177.584 -0.544 0.000 1.154 72 A CA 2.365 54.398 52.037 -0.007 0.000 0.701 72 A CB -0.807 18.327 19.000 0.224 0.000 0.789 72 A HN 0.286 8.488 8.150 0.215 0.077 0.465 73 N N -2.004 116.255 118.700 -0.735 0.000 2.515 73 N HA -0.225 nan 4.740 nan 0.000 0.191 73 N C 0.305 175.514 175.510 -0.502 0.000 1.182 73 N CA 0.623 52.881 53.050 -1.321 0.000 0.879 73 N CB -1.403 36.651 38.487 -0.720 0.000 0.984 73 N HN 0.030 8.246 8.380 -0.160 0.068 0.453 74 N N -1.183 117.344 118.700 -0.288 0.000 2.521 74 N HA -0.074 nan 4.740 nan 0.000 0.188 74 N C 1.190 176.614 175.510 -0.142 0.000 1.146 74 N CA -0.243 52.719 53.050 -0.147 0.000 0.893 74 N CB -0.608 37.835 38.487 -0.073 0.000 0.975 74 N HN -0.366 7.760 8.380 -0.255 0.101 0.451 75 G N -1.465 107.227 108.800 -0.180 0.000 2.205 75 G HA2 -0.461 nan 3.960 nan 0.000 0.261 75 G HA3 -0.461 nan 3.960 nan 0.000 0.261 75 G C -0.261 174.604 174.900 -0.059 0.000 0.980 75 G CA 0.266 45.318 45.100 -0.081 0.000 0.632 75 G HN -0.495 7.545 8.290 -0.306 0.066 0.533 76 L N -0.765 120.405 121.223 -0.088 0.000 2.453 76 L HA -0.110 nan 4.340 nan 0.000 0.272 76 L C -0.545 176.312 176.870 -0.022 0.000 1.182 76 L CA 0.232 55.011 54.840 -0.102 0.000 0.858 76 L CB 0.128 42.085 42.059 -0.170 0.000 1.120 76 L HN -0.233 8.256 8.230 -0.100 -0.319 0.474 77 K N 0.874 121.262 120.400 -0.021 0.000 2.118 77 K HA 0.158 nan 4.320 nan 0.000 0.254 77 K C -0.217 176.397 176.600 0.023 0.000 0.961 77 K CA -1.152 55.148 56.287 0.022 0.000 0.876 77 K CB 1.344 33.854 32.500 0.018 0.000 1.077 77 K HN 0.001 8.217 8.250 -0.058 0.000 0.440 78 N N 5.080 123.808 118.700 0.046 0.000 3.193 78 N HA 0.058 nan 4.740 nan 0.000 0.312 78 N C -1.084 174.438 175.510 0.020 0.000 1.261 78 N CA 0.339 53.416 53.050 0.045 0.000 1.208 78 N CB -0.933 37.606 38.487 0.086 0.000 1.471 78 N HN 0.530 9.380 8.380 0.059 -0.434 0.548 79 T N -2.501 112.060 114.554 0.011 0.000 2.881 79 T HA 0.468 nan 4.350 nan 0.000 0.278 79 T C -0.511 174.194 174.700 0.009 0.000 0.982 79 T CA -1.942 60.163 62.100 0.009 0.000 0.989 79 T CB 1.720 70.591 68.868 0.004 0.000 1.058 79 T HN -0.107 8.084 8.240 0.008 0.053 0.529 80 R N 2.399 122.906 120.500 0.012 0.000 2.504 80 R HA -0.603 nan 4.340 nan 0.000 0.291 80 R C 1.277 177.573 176.300 -0.007 0.000 0.974 80 R CA 1.851 57.956 56.100 0.009 0.000 1.077 80 R CB -0.012 30.294 30.300 0.011 0.000 0.926 80 R HN 0.366 9.019 8.270 0.013 -0.375 0.407 81 G N 5.764 114.553 108.800 -0.018 0.000 2.234 81 G HA2 -0.394 nan 3.960 nan 0.000 0.235 81 G HA3 -0.394 nan 3.960 nan 0.000 0.235 81 G C -1.100 173.754 174.900 -0.076 0.000 0.997 81 G CA 0.008 45.083 45.100 -0.042 0.000 0.623 81 G HN 0.826 9.002 8.290 -0.011 0.107 0.514 82 T N -1.042 113.471 114.554 -0.068 0.000 2.849 82 T HA 0.617 nan 4.350 nan 0.000 0.284 82 T C -1.249 173.317 174.700 -0.224 0.000 1.004 82 T CA -1.079 60.947 62.100 -0.123 0.000 1.021 82 T CB 1.495 70.332 68.868 -0.053 0.000 1.013 82 T HN -0.243 7.913 8.240 -0.037 0.062 0.527 83 L N 1.431 122.402 121.223 -0.420 0.000 2.341 83 L HA 0.763 nan 4.340 nan 0.000 0.278 83 L C -1.923 174.548 176.870 -0.664 0.000 1.005 83 L CA -0.642 53.847 54.840 -0.584 0.000 0.818 83 L CB 2.650 44.162 42.059 -0.911 0.000 1.259 83 L HN 0.296 8.246 8.230 -0.468 0.000 0.418 84 A N 2.871 125.318 122.820 -0.621 0.000 2.423 84 A HA 0.860 nan 4.320 nan 0.000 0.304 84 A C -1.711 175.788 177.584 -0.140 0.000 1.104 84 A CA -2.089 49.724 52.037 -0.373 0.000 0.757 84 A CB 3.457 22.116 19.000 -0.568 0.000 1.313 84 A HN 0.563 8.197 8.150 -0.859 0.000 0.423 85 M N 0.071 119.801 119.600 0.216 0.000 2.185 85 M HA 0.131 nan 4.480 nan 0.000 0.357 85 M C -0.275 176.289 176.300 0.439 0.000 1.260 85 M CA -2.713 52.745 55.300 0.264 0.000 1.124 85 M CB -0.766 31.921 32.600 0.146 0.000 1.600 85 M HN -0.032 8.423 8.290 0.274 0.000 0.467 86 A N 4.502 127.617 122.820 0.492 0.000 2.407 86 A HA 0.081 nan 4.320 nan 0.000 0.248 86 A C -2.060 175.765 177.584 0.401 0.000 1.082 86 A CA 0.497 52.870 52.037 0.561 0.000 0.785 86 A CB 0.874 20.124 19.000 0.416 0.000 1.020 86 A HN 0.463 8.741 8.150 0.408 0.117 0.489 87 R N -1.927 118.822 120.500 0.415 0.000 2.795 87 R HA 0.626 nan 4.340 nan 0.000 0.268 87 R C -0.678 175.752 176.300 0.218 0.000 1.041 87 R CA -1.626 54.617 56.100 0.238 0.000 0.927 87 R CB 2.287 32.659 30.300 0.119 0.000 1.235 87 R HN -0.322 8.266 8.270 0.530 0.000 0.463 88 T N -5.064 109.566 114.554 0.126 0.000 2.891 88 T HA 0.229 nan 4.350 nan 0.000 0.294 88 T C 1.297 176.053 174.700 0.094 0.000 1.065 88 T CA -1.131 61.038 62.100 0.116 0.000 0.936 88 T CB 0.824 69.740 68.868 0.081 0.000 1.415 88 T HN 0.388 8.679 8.240 0.085 0.000 0.572 89 Q N -0.800 119.049 119.800 0.081 0.000 2.226 89 Q HA -0.130 nan 4.340 nan 0.000 0.204 89 Q C 0.191 176.207 176.000 0.027 0.000 0.975 89 Q CA 1.694 57.538 55.803 0.067 0.000 0.866 89 Q CB -0.366 28.411 28.738 0.065 0.000 0.915 89 Q HN 0.528 8.846 8.270 0.081 0.000 0.440 90 A N -0.144 122.682 122.820 0.010 0.000 2.388 90 A HA 0.262 nan 4.320 nan 0.000 0.257 90 A C -1.235 176.268 177.584 -0.135 0.000 1.095 90 A CA -2.678 49.345 52.037 -0.023 0.000 0.791 90 A CB -0.017 18.984 19.000 0.002 0.000 1.029 90 A HN -0.618 7.518 8.150 0.023 0.028 0.489 91 P HA -0.164 nan 4.420 nan 0.000 0.217 91 P C -0.301 176.446 177.300 -0.920 0.000 1.150 91 P CA 2.154 64.842 63.100 -0.687 0.000 0.832 91 P CB 0.246 31.269 31.700 -1.129 0.000 0.787 92 H N -2.754 116.152 119.070 -0.274 0.000 2.655 92 H HA 0.190 nan 4.556 nan 0.000 0.309 92 H C 0.300 175.564 175.328 -0.106 0.000 1.180 92 H CA -0.223 55.697 56.048 -0.213 0.000 1.087 92 H CB -1.153 28.485 29.762 -0.207 0.000 1.494 92 H HN 0.053 8.170 8.280 -0.272 0.000 0.515 93 S N -1.143 114.513 115.700 -0.074 0.000 2.540 93 S HA -0.004 nan 4.470 nan 0.000 0.218 93 S C -0.165 174.446 174.600 0.017 0.000 0.977 93 S CA 0.213 58.407 58.200 -0.009 0.000 0.918 93 S CB 0.906 64.109 63.200 0.004 0.000 0.806 93 S HN -0.494 7.641 8.310 -0.155 0.082 0.496 94 A N 0.943 123.768 122.820 0.009 0.000 2.425 94 A HA 0.105 nan 4.320 nan 0.000 0.249 94 A C -0.740 176.877 177.584 0.055 0.000 1.084 94 A CA 0.813 52.882 52.037 0.054 0.000 0.781 94 A CB 0.886 19.924 19.000 0.063 0.000 1.019 94 A HN -0.449 7.681 8.150 -0.035 0.000 0.490 95 T N -1.597 113.001 114.554 0.073 0.000 3.216 95 T HA 0.146 nan 4.350 nan 0.000 0.167 95 T C -0.170 174.579 174.700 0.083 0.000 0.905 95 T CA 0.853 62.998 62.100 0.075 0.000 1.042 95 T CB 0.362 69.241 68.868 0.018 0.000 1.787 95 T HN 0.587 8.880 8.240 0.088 0.000 0.355 96 A N 1.366 124.130 122.820 -0.095 0.000 2.192 96 A HA 0.307 nan 4.320 nan 0.000 0.208 96 A C -0.427 177.297 177.584 0.234 0.000 1.220 96 A CA -0.129 51.779 52.037 -0.215 0.000 0.900 96 A CB 1.225 19.632 19.000 -0.988 0.000 0.937 96 A HN 0.092 8.193 8.150 -0.082 0.000 0.487 97 Q N -0.658 119.249 119.800 0.179 0.000 2.327 97 Q HA 0.329 nan 4.340 nan 0.000 0.254 97 Q C -0.861 175.303 176.000 0.274 0.000 0.952 97 Q CA 0.084 55.997 55.803 0.183 0.000 0.884 97 Q CB 0.866 29.710 28.738 0.176 0.000 1.224 97 Q HN -0.183 8.154 8.270 0.111 0.000 0.422 98 F N -1.615 118.494 119.950 0.265 0.000 2.643 98 F HA 0.994 nan 4.527 nan 0.000 0.314 98 F C -2.641 173.316 175.800 0.261 0.000 1.096 98 F CA -2.401 55.737 58.000 0.230 0.000 0.953 98 F CB 3.435 42.580 39.000 0.242 0.000 1.345 98 F HN 0.146 8.121 8.300 -0.541 0.000 0.468 99 F N -5.547 114.587 119.950 0.306 0.000 2.629 99 F HA 0.921 nan 4.527 nan 0.000 0.316 99 F C -2.379 173.540 175.800 0.198 0.000 1.081 99 F CA -2.509 55.574 58.000 0.138 0.000 0.954 99 F CB 3.447 42.403 39.000 -0.073 0.000 1.337 99 F HN 0.648 8.861 8.300 -0.145 0.000 0.474 100 I N -0.525 120.228 120.570 0.306 0.000 2.389 100 I HA 0.223 nan 4.170 nan 0.000 0.288 100 I C -0.935 175.262 176.117 0.132 0.000 0.999 100 I CA -1.558 59.825 61.300 0.138 0.000 1.129 100 I CB 1.883 39.964 38.000 0.135 0.000 1.288 100 I HN 0.631 9.040 8.210 0.333 0.000 0.444 101 N N 8.314 127.069 118.700 0.092 0.000 2.452 101 N HA 0.069 nan 4.740 nan 0.000 0.266 101 N C 0.865 176.393 175.510 0.030 0.000 1.175 101 N CA 1.125 54.224 53.050 0.082 0.000 0.945 101 N CB 0.276 38.809 38.487 0.076 0.000 1.063 101 N HN 0.130 8.520 8.380 0.018 0.000 0.472 102 V N -2.073 117.855 119.914 0.023 0.000 3.650 102 V HA 0.375 nan 4.120 nan 0.000 0.271 102 V C -1.441 174.675 176.094 0.038 0.000 1.281 102 V CA -0.135 62.173 62.300 0.015 0.000 1.120 102 V CB 0.056 31.875 31.823 -0.006 0.000 0.856 102 V HN -0.286 7.916 8.190 0.020 0.000 0.443 103 V N -6.901 113.051 119.914 0.064 0.000 3.202 103 V HA 0.483 nan 4.120 nan 0.000 0.306 103 V C -2.146 173.985 176.094 0.061 0.000 1.283 103 V CA -2.477 59.864 62.300 0.069 0.000 1.065 103 V CB 3.204 35.089 31.823 0.104 0.000 1.079 103 V HN -0.844 7.342 8.190 0.074 0.049 0.448 104 D N 0.305 120.733 120.400 0.047 0.000 2.343 104 D HA 0.108 nan 4.640 nan 0.000 0.255 104 D C -0.583 175.713 176.300 -0.007 0.000 1.187 104 D CA 0.409 54.422 54.000 0.022 0.000 0.875 104 D CB 0.241 41.053 40.800 0.021 0.000 1.136 104 D HN 0.058 8.458 8.370 0.050 0.000 0.469 105 N N 6.413 125.057 118.700 -0.093 0.000 3.112 105 N HA 0.199 nan 4.740 nan 0.000 0.270 105 N C -0.317 174.911 175.510 -0.471 0.000 1.385 105 N CA -0.430 52.368 53.050 -0.421 0.000 0.986 105 N CB -0.498 37.751 38.487 -0.395 0.000 1.261 105 N HN 0.416 8.766 8.380 -0.050 0.000 0.495 106 D N 2.167 122.436 120.400 -0.219 0.000 2.182 106 D HA -0.239 nan 4.640 nan 0.000 0.201 106 D C 1.162 177.458 176.300 -0.007 0.000 0.986 106 D CA 3.022 56.991 54.000 -0.051 0.000 0.847 106 D CB -0.588 40.238 40.800 0.044 0.000 0.942 106 D HN -0.120 8.133 8.370 -0.119 0.045 0.467 107 F N -3.999 116.010 119.950 0.098 0.000 2.494 107 F HA -0.180 nan 4.527 nan 0.000 0.298 107 F C 0.469 176.366 175.800 0.162 0.000 1.106 107 F CA 1.227 59.283 58.000 0.094 0.000 1.452 107 F CB -0.715 38.309 39.000 0.039 0.000 1.085 107 F HN -0.315 7.872 8.300 -0.150 0.024 0.569 108 L N -2.315 118.867 121.223 -0.068 0.000 2.529 108 L HA 0.028 nan 4.340 nan 0.000 0.223 108 L C -0.258 176.814 176.870 0.336 0.000 1.113 108 L CA -0.220 54.752 54.840 0.219 0.000 0.861 108 L CB -0.471 41.628 42.059 0.068 0.000 1.012 108 L HN -0.091 7.720 8.230 -0.380 0.191 0.461 109 N N -0.234 118.591 118.700 0.209 0.000 2.479 109 N HA -0.111 nan 4.740 nan 0.000 0.257 109 N C -0.701 174.983 175.510 0.289 0.000 1.232 109 N CA 0.213 53.404 53.050 0.235 0.000 0.920 109 N CB 0.271 38.852 38.487 0.156 0.000 1.105 109 N HN -0.510 7.768 8.380 0.129 0.179 0.444 110 F N 4.127 124.150 119.950 0.122 0.000 2.572 110 F HA -0.084 nan 4.527 nan 0.000 0.370 110 F C -0.035 175.777 175.800 0.019 0.000 1.103 110 F CA 1.054 59.103 58.000 0.082 0.000 1.286 110 F CB 0.681 39.728 39.000 0.080 0.000 1.105 110 F HN -0.075 8.486 8.300 0.436 0.000 0.583 111 S N 4.658 119.996 115.700 -0.602 0.000 2.900 111 S HA 0.222 nan 4.470 nan 0.000 0.253 111 S C -0.949 173.161 174.600 -0.817 0.000 1.029 111 S CA -0.785 57.093 58.200 -0.536 0.000 1.096 111 S CB 1.417 64.492 63.200 -0.208 0.000 1.067 111 S HN 0.643 8.463 8.310 -0.589 0.137 0.610 112 G N 0.055 107.885 108.800 -1.617 0.000 2.312 112 G HA2 -0.209 nan 3.960 nan 0.000 0.347 112 G HA3 -0.209 nan 3.960 nan 0.000 0.347 112 G C -2.541 171.696 174.900 -1.104 0.000 1.564 112 G CA -0.345 44.086 45.100 -1.114 0.000 0.981 112 G HN -0.894 5.758 8.290 -2.729 0.000 0.678 113 E N 1.768 121.470 120.200 -0.829 0.000 2.222 113 E HA -0.115 nan 4.350 nan 0.000 0.312 113 E C -1.337 174.973 176.600 -0.483 0.000 1.263 113 E CA 0.275 56.069 56.400 -1.011 0.000 1.356 113 E CB -0.681 28.684 29.700 -0.559 0.000 1.180 113 E HN 0.243 8.269 8.360 -0.556 0.000 0.494 114 S N -0.050 115.411 115.700 -0.399 0.000 2.627 114 S HA 0.203 nan 4.470 nan 0.000 0.283 114 S C -0.083 174.618 174.600 0.168 0.000 1.127 114 S CA -1.343 56.835 58.200 -0.038 0.000 0.863 114 S CB 2.176 65.329 63.200 -0.078 0.000 1.121 114 S HN -0.004 7.901 8.310 -0.581 0.056 0.479 115 L N 1.084 122.421 121.223 0.190 0.000 2.042 115 L HA -0.248 nan 4.340 nan 0.000 0.210 115 L C 0.495 177.446 176.870 0.135 0.000 1.076 115 L CA 2.593 57.546 54.840 0.189 0.000 0.749 115 L CB -0.483 41.649 42.059 0.121 0.000 0.893 115 L HN 0.527 8.846 8.230 0.148 0.000 0.432 116 Q N -2.721 117.125 119.800 0.077 0.000 2.389 116 Q HA 0.012 nan 4.340 nan 0.000 0.204 116 Q C 1.061 177.081 176.000 0.034 0.000 0.944 116 Q CA 1.600 57.436 55.803 0.056 0.000 0.908 116 Q CB -0.068 28.687 28.738 0.029 0.000 1.002 116 Q HN 0.140 8.442 8.270 0.058 0.003 0.493 117 G N -2.143 106.642 108.800 -0.025 0.000 2.724 117 G HA2 0.051 nan 3.960 nan 0.000 0.205 117 G HA3 0.051 nan 3.960 nan 0.000 0.205 117 G C 0.800 175.633 174.900 -0.112 0.000 1.112 117 G CA -0.460 44.554 45.100 -0.144 0.000 0.793 117 G HN -0.432 7.672 8.290 -0.021 0.173 0.526 118 W N 0.546 121.812 121.300 -0.057 0.000 2.256 118 W HA -0.510 nan 4.660 nan 0.000 0.311 118 W C 0.073 176.697 176.519 0.175 0.000 1.258 118 W CA 3.354 60.768 57.345 0.115 0.000 1.269 118 W CB 0.198 29.669 29.460 0.020 0.000 1.134 118 W HN 0.158 8.406 8.180 0.113 0.000 0.518 119 G N -4.648 104.317 108.800 0.275 0.000 2.598 119 G HA2 -0.393 nan 3.960 nan 0.000 0.269 119 G HA3 -0.393 nan 3.960 nan 0.000 0.269 119 G C -1.664 173.185 174.900 -0.085 0.000 1.289 119 G CA 0.160 45.378 45.100 0.196 0.000 0.926 119 G HN -0.706 7.688 8.290 0.204 0.018 0.567 120 Y N -1.206 119.285 120.300 0.318 0.000 2.350 120 Y HA 0.214 nan 4.550 nan 0.000 0.338 120 Y C -0.708 175.329 175.900 0.228 0.000 0.961 120 Y CA -1.548 56.731 58.100 0.299 0.000 1.100 120 Y CB 1.712 40.434 38.460 0.437 0.000 1.179 120 Y HN -0.100 8.518 8.280 0.564 0.000 0.454 121 C N 6.618 126.085 119.300 0.279 0.000 2.619 121 C HA 0.021 nan 4.460 nan 0.000 0.389 121 C C -0.925 174.198 174.990 0.222 0.000 1.314 121 C CA 0.254 59.395 59.018 0.205 0.000 1.678 121 C CB -0.578 27.249 27.740 0.146 0.000 2.398 121 C HN 0.670 9.046 8.230 0.244 0.000 0.582 122 V N 9.049 129.059 119.914 0.159 0.000 2.488 122 V HA 0.151 nan 4.120 nan 0.000 0.277 122 V C -0.449 175.772 176.094 0.211 0.000 1.046 122 V CA 0.887 63.243 62.300 0.094 0.000 0.986 122 V CB -0.081 31.774 31.823 0.055 0.000 0.989 122 V HN 0.498 8.770 8.190 0.136 0.000 0.475 123 F N 1.684 121.664 119.950 0.049 0.000 2.856 123 F HA 0.503 nan 4.527 nan 0.000 0.338 123 F C -2.318 173.381 175.800 -0.167 0.000 1.100 123 F CA -1.591 56.447 58.000 0.063 0.000 1.150 123 F CB 2.245 41.199 39.000 -0.076 0.000 1.101 123 F HN 0.668 8.712 8.300 -0.428 0.000 0.548 124 A N -1.932 120.365 122.820 -0.872 0.000 2.540 124 A HA 0.508 nan 4.320 nan 0.000 0.291 124 A C -2.954 174.117 177.584 -0.856 0.000 1.083 124 A CA 0.337 51.630 52.037 -1.238 0.000 0.650 124 A CB 2.767 21.020 19.000 -1.245 0.000 1.292 124 A HN -0.768 7.019 8.150 -0.604 0.000 0.435 125 E N -2.176 117.577 120.200 -0.745 0.000 2.366 125 E HA 0.617 nan 4.350 nan 0.000 0.278 125 E C -1.817 174.598 176.600 -0.309 0.000 0.923 125 E CA -1.573 54.608 56.400 -0.364 0.000 0.761 125 E CB 4.697 34.324 29.700 -0.123 0.000 1.231 125 E HN 0.136 7.999 8.360 -0.829 0.000 0.443 126 V N 5.083 124.872 119.914 -0.209 0.000 2.455 126 V HA 0.239 nan 4.120 nan 0.000 0.273 126 V C 0.345 176.366 176.094 -0.121 0.000 1.045 126 V CA 1.208 63.406 62.300 -0.170 0.000 0.976 126 V CB -0.520 31.233 31.823 -0.117 0.000 0.993 126 V HN 0.279 8.368 8.190 -0.169 0.000 0.475 127 V N 2.082 121.923 119.914 -0.122 0.000 3.661 127 V HA 0.442 nan 4.120 nan 0.000 0.271 127 V C -0.391 175.666 176.094 -0.063 0.000 1.315 127 V CA -0.410 61.840 62.300 -0.083 0.000 1.072 127 V CB 1.169 32.941 31.823 -0.084 0.000 0.830 127 V HN 0.828 8.927 8.190 -0.151 0.000 0.443 128 D N -0.323 120.036 120.400 -0.068 0.000 2.836 128 D HA 0.277 nan 4.640 nan 0.000 0.215 128 D C -1.139 175.136 176.300 -0.042 0.000 1.255 128 D CA -0.081 53.892 54.000 -0.045 0.000 0.822 128 D CB 2.577 43.354 40.800 -0.039 0.000 1.656 128 D HN -0.716 7.601 8.370 -0.089 0.000 0.511 129 G N 3.697 112.483 108.800 -0.023 0.000 2.134 129 G HA2 -0.351 nan 3.960 nan 0.000 0.209 129 G HA3 -0.351 nan 3.960 nan 0.000 0.209 129 G C 0.218 175.108 174.900 -0.017 0.000 0.993 129 G CA 0.696 45.789 45.100 -0.011 0.000 0.669 129 G HN 0.574 8.852 8.290 -0.018 0.000 0.519 130 M N 0.244 119.829 119.600 -0.024 0.000 2.296 130 M HA -0.233 nan 4.480 nan 0.000 0.265 130 M C 0.279 176.564 176.300 -0.025 0.000 1.064 130 M CA 2.185 57.468 55.300 -0.028 0.000 1.109 130 M CB -1.052 31.532 32.600 -0.027 0.000 1.396 130 M HN -0.024 8.252 8.290 -0.024 0.000 0.430 131 D N -2.478 117.914 120.400 -0.014 0.000 2.312 131 D HA -0.187 nan 4.640 nan 0.000 0.211 131 D C 1.625 177.919 176.300 -0.010 0.000 0.964 131 D CA 2.075 56.069 54.000 -0.009 0.000 0.877 131 D CB -0.765 40.035 40.800 0.000 0.000 0.924 131 D HN 0.109 8.453 8.370 -0.011 0.019 0.515 132 V N 0.782 120.692 119.914 -0.008 0.000 2.535 132 V HA -0.175 nan 4.120 nan 0.000 0.246 132 V C 1.704 177.756 176.094 -0.069 0.000 1.045 132 V CA 3.369 65.667 62.300 -0.003 0.000 1.058 132 V CB -0.206 31.638 31.823 0.035 0.000 0.689 132 V HN -0.429 7.566 8.190 -0.008 0.190 0.461 133 V N 0.842 120.711 119.914 -0.074 0.000 2.343 133 V HA -0.499 nan 4.120 nan 0.000 0.247 133 V C 1.668 177.687 176.094 -0.124 0.000 1.051 133 V CA 4.568 66.793 62.300 -0.124 0.000 1.036 133 V CB -0.936 30.838 31.823 -0.082 0.000 0.654 133 V HN -0.172 7.914 8.190 -0.045 0.077 0.451 134 D N -2.372 117.982 120.400 -0.076 0.000 2.269 134 D HA -0.123 nan 4.640 nan 0.000 0.208 134 D C 1.992 178.251 176.300 -0.067 0.000 0.963 134 D CA 3.052 57.015 54.000 -0.062 0.000 0.864 134 D CB -0.506 40.274 40.800 -0.034 0.000 0.936 134 D HN 0.286 8.519 8.370 -0.057 0.103 0.505 135 K N -0.035 120.322 120.400 -0.071 0.000 2.062 135 K HA -0.159 nan 4.320 nan 0.000 0.205 135 K C 2.691 179.197 176.600 -0.157 0.000 1.051 135 K CA 2.560 58.810 56.287 -0.062 0.000 0.941 135 K CB 0.179 32.680 32.500 0.001 0.000 0.719 135 K HN -0.784 7.305 8.250 -0.065 0.122 0.440 136 I N -0.303 120.106 120.570 -0.269 0.000 2.315 136 I HA -0.484 nan 4.170 nan 0.000 0.248 136 I C 1.427 177.393 176.117 -0.252 0.000 1.117 136 I CA 3.480 64.544 61.300 -0.393 0.000 1.404 136 I CB 0.021 37.698 38.000 -0.538 0.000 1.071 136 I HN -0.100 7.967 8.210 -0.238 0.000 0.419 137 K N -0.597 119.692 120.400 -0.185 0.000 2.281 137 K HA -0.311 nan 4.320 nan 0.000 0.203 137 K C 0.875 177.426 176.600 -0.081 0.000 1.046 137 K CA 2.673 58.887 56.287 -0.122 0.000 0.938 137 K CB -0.739 31.710 32.500 -0.084 0.000 0.737 137 K HN -0.217 7.923 8.250 -0.182 0.000 0.458 138 G N -2.895 105.859 108.800 -0.078 0.000 3.088 138 G HA2 0.082 nan 3.960 nan 0.000 0.217 138 G HA3 0.082 nan 3.960 nan 0.000 0.217 138 G C 0.034 174.911 174.900 -0.037 0.000 1.159 138 G CA -0.484 44.590 45.100 -0.045 0.000 0.760 138 G HN -0.752 7.432 8.290 -0.097 0.047 0.550 139 V N -2.152 117.727 119.914 -0.057 0.000 2.811 139 V HA 0.136 nan 4.120 nan 0.000 0.302 139 V C -0.145 175.938 176.094 -0.018 0.000 1.063 139 V CA -1.641 60.641 62.300 -0.031 0.000 1.088 139 V CB 0.525 32.325 31.823 -0.039 0.000 0.982 139 V HN -0.670 7.415 8.190 -0.093 0.050 0.485 140 A N 2.868 125.687 122.820 -0.001 0.000 2.511 140 A HA 0.076 nan 4.320 nan 0.000 0.242 140 A C -0.645 176.938 177.584 -0.002 0.000 1.069 140 A CA 0.598 52.635 52.037 0.000 0.000 0.763 140 A CB 0.382 19.386 19.000 0.007 0.000 1.001 140 A HN 0.202 8.356 8.150 0.007 0.000 0.498 141 T N -2.635 111.917 114.554 -0.004 0.000 2.888 141 T HA 0.883 nan 4.350 nan 0.000 0.288 141 T C -0.582 174.117 174.700 -0.001 0.000 1.063 141 T CA -2.348 59.749 62.100 -0.005 0.000 1.010 141 T CB 3.437 72.299 68.868 -0.011 0.000 1.214 141 T HN -0.188 8.050 8.240 -0.003 0.000 0.533 142 G N -1.923 106.877 108.800 0.000 0.000 2.606 142 G HA2 0.352 nan 3.960 nan 0.000 0.300 142 G HA3 0.352 nan 3.960 nan 0.000 0.300 142 G C -3.061 171.843 174.900 0.007 0.000 1.360 142 G CA 0.245 45.347 45.100 0.003 0.000 0.783 142 G HN 0.199 8.387 8.290 -0.002 0.101 0.484 143 R N -0.737 119.769 120.500 0.010 0.000 2.457 143 R HA 0.469 nan 4.340 nan 0.000 0.284 143 R C -0.964 175.348 176.300 0.020 0.000 1.024 143 R CA -0.480 55.630 56.100 0.017 0.000 1.025 143 R CB 1.303 31.609 30.300 0.011 0.000 1.063 143 R HN 0.135 8.409 8.270 0.007 0.000 0.493 144 S N 7.859 123.581 115.700 0.037 0.000 2.293 144 S HA 0.281 nan 4.470 nan 0.000 0.154 144 S C -0.244 174.394 174.600 0.064 0.000 1.602 144 S CA -0.914 57.307 58.200 0.036 0.000 1.260 144 S CB 0.246 63.455 63.200 0.015 0.000 1.270 144 S HN 0.815 9.052 8.310 0.056 0.107 0.416 145 G N 6.874 115.695 108.800 0.035 0.000 2.536 145 G HA2 -0.411 nan 3.960 nan 0.000 0.277 145 G HA3 -0.411 nan 3.960 nan 0.000 0.277 145 G C -0.074 174.816 174.900 -0.017 0.000 1.155 145 G CA 1.618 46.730 45.100 0.020 0.000 0.960 145 G HN 0.120 8.424 8.290 0.023 0.000 0.544 146 M N 5.740 125.296 119.600 -0.074 0.000 2.394 146 M HA -0.057 nan 4.480 nan 0.000 0.264 146 M C -0.400 175.721 176.300 -0.299 0.000 1.073 146 M CA 0.530 55.709 55.300 -0.202 0.000 1.111 146 M CB 0.575 32.996 32.600 -0.297 0.000 1.401 146 M HN 0.196 8.464 8.290 -0.036 0.000 0.448 147 H N -2.083 116.969 119.070 -0.029 0.000 2.562 147 H HA 0.170 nan 4.556 nan 0.000 0.314 147 H C -1.427 173.883 175.328 -0.030 0.000 1.079 147 H CA -0.341 55.684 56.048 -0.039 0.000 1.349 147 H CB 0.410 30.111 29.762 -0.101 0.000 1.432 147 H HN -0.660 7.567 8.280 0.008 0.058 0.479 148 Q N 2.866 122.716 119.800 0.084 0.000 2.257 148 Q HA 0.102 nan 4.340 nan 0.000 0.262 148 Q C -1.121 174.900 176.000 0.034 0.000 0.997 148 Q CA -0.584 55.244 55.803 0.043 0.000 0.873 148 Q CB 1.956 30.706 28.738 0.021 0.000 1.312 148 Q HN 0.396 8.721 8.270 0.091 0.000 0.450 149 D N -2.608 117.801 120.400 0.014 0.000 2.835 149 D HA -0.307 nan 4.640 nan 0.000 0.230 149 D C -0.716 175.570 176.300 -0.023 0.000 1.130 149 D CA 0.955 54.953 54.000 -0.004 0.000 0.738 149 D CB -1.019 39.778 40.800 -0.004 0.000 1.090 149 D HN 0.270 8.649 8.370 0.014 0.000 0.433 150 V N -0.171 119.736 119.914 -0.013 0.000 2.461 150 V HA 0.233 nan 4.120 nan 0.000 0.275 150 V C -2.005 174.079 176.094 -0.017 0.000 1.047 150 V CA -2.371 59.913 62.300 -0.027 0.000 0.955 150 V CB 0.413 32.218 31.823 -0.030 0.000 0.988 150 V HN -0.207 7.984 8.190 0.001 0.000 0.471 151 P HA 0.020 nan 4.420 nan 0.000 0.267 151 P C -1.117 176.189 177.300 0.009 0.000 1.205 151 P CA -0.057 63.043 63.100 -0.001 0.000 0.765 151 P CB 0.208 31.915 31.700 0.012 0.000 0.828 152 K N 3.100 123.507 120.400 0.012 0.000 2.026 152 K HA -0.259 nan 4.320 nan 0.000 0.208 152 K C 0.544 177.158 176.600 0.024 0.000 1.048 152 K CA 2.406 58.702 56.287 0.014 0.000 0.929 152 K CB 0.346 32.854 32.500 0.014 0.000 0.713 152 K HN 0.358 8.613 8.250 0.009 0.000 0.439 153 E N -0.442 119.781 120.200 0.038 0.000 2.156 153 E HA 0.140 nan 4.350 nan 0.000 0.279 153 E C -1.305 175.339 176.600 0.074 0.000 0.965 153 E CA -1.259 55.172 56.400 0.052 0.000 0.789 153 E CB 0.674 30.411 29.700 0.062 0.000 1.098 153 E HN -0.182 8.202 8.360 0.040 0.000 0.397 154 D N 3.269 123.711 120.400 0.070 0.000 2.533 154 D HA -0.101 nan 4.640 nan 0.000 0.236 154 D C -0.859 175.532 176.300 0.151 0.000 1.137 154 D CA 0.899 54.952 54.000 0.089 0.000 0.867 154 D CB 0.733 41.573 40.800 0.067 0.000 1.170 154 D HN 0.240 8.641 8.370 0.053 0.000 0.474 155 V N 5.077 125.098 119.914 0.178 0.000 2.311 155 V HA 0.220 nan 4.120 nan 0.000 0.275 155 V C -0.969 175.300 176.094 0.292 0.000 1.022 155 V CA -0.735 61.724 62.300 0.264 0.000 0.830 155 V CB 0.252 32.183 31.823 0.180 0.000 1.012 155 V HN 0.492 8.772 8.190 0.149 0.000 0.452 156 I N 7.310 128.031 120.570 0.253 0.000 2.377 156 I HA 0.530 nan 4.170 nan 0.000 0.293 156 I C -0.818 175.411 176.117 0.187 0.000 0.987 156 I CA -1.241 60.162 61.300 0.171 0.000 1.185 156 I CB 2.292 40.359 38.000 0.111 0.000 1.341 156 I HN -0.012 8.656 8.210 0.270 -0.297 0.455 157 I N 7.336 127.965 120.570 0.098 0.000 2.291 157 I HA -0.089 nan 4.170 nan 0.000 0.292 157 I C -0.070 176.105 176.117 0.097 0.000 1.064 157 I CA 0.376 61.728 61.300 0.087 0.000 1.269 157 I CB -0.849 37.091 38.000 -0.100 0.000 1.418 157 I HN 0.887 9.113 8.210 0.027 0.000 0.485 158 E N 9.033 129.320 120.200 0.146 0.000 2.046 158 E HA -0.211 nan 4.350 nan 0.000 0.190 158 E C 0.087 176.764 176.600 0.128 0.000 0.982 158 E CA 2.469 58.941 56.400 0.120 0.000 0.800 158 E CB 0.792 30.564 29.700 0.120 0.000 0.756 158 E HN 0.679 9.152 8.360 0.189 0.000 0.449 159 S N -5.707 110.116 115.700 0.205 0.000 2.615 159 S HA 0.435 nan 4.470 nan 0.000 0.269 159 S C -2.250 172.569 174.600 0.366 0.000 1.161 159 S CA -0.805 57.534 58.200 0.233 0.000 0.817 159 S CB 3.029 66.335 63.200 0.177 0.000 1.131 159 S HN -0.671 7.799 8.310 0.267 0.000 0.467 160 V N -0.672 119.439 119.914 0.329 0.000 2.709 160 V HA 0.523 nan 4.120 nan 0.000 0.308 160 V C -0.917 175.328 176.094 0.251 0.000 1.062 160 V CA -0.973 61.510 62.300 0.305 0.000 0.901 160 V CB 2.892 34.898 31.823 0.305 0.000 1.003 160 V HN 0.019 8.451 8.190 0.257 -0.088 0.425 161 T N 8.645 123.312 114.554 0.189 0.000 2.779 161 T HA 0.364 nan 4.350 nan 0.000 0.280 161 T C -1.354 173.381 174.700 0.059 0.000 0.987 161 T CA -0.783 61.421 62.100 0.173 0.000 0.966 161 T CB 1.330 70.364 68.868 0.277 0.000 0.933 161 T HN 0.669 8.828 8.240 0.045 0.107 0.442 162 V N 6.972 126.913 119.914 0.045 0.000 2.318 162 V HA 0.433 nan 4.120 nan 0.000 0.271 162 V C -0.548 175.552 176.094 0.011 0.000 1.030 162 V CA -0.470 61.835 62.300 0.009 0.000 0.844 162 V CB -0.609 31.217 31.823 0.004 0.000 1.015 162 V HN 0.549 8.774 8.190 0.059 0.000 0.460 163 S N 0.000 115.699 115.700 -0.002 0.000 2.498 163 S HA 0.000 nan 4.470 nan 0.000 0.327 163 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 163 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 163 S HN 0.000 8.208 8.310 -0.019 0.090 0.517