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 3fel_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKESTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI LTMTADDVVC TKVYVRE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.348 177.300 0.079 0.000 1.155 1 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 1 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 2 N N 1.449 120.172 118.700 0.038 0.000 2.442 2 N HA 0.338 4.629 4.740 -0.748 0.000 0.274 2 N C -0.459 175.166 175.510 0.192 0.000 1.002 2 N CA -0.626 52.519 53.050 0.158 0.000 0.910 2 N CB 0.618 39.165 38.487 0.099 0.000 1.244 2 N HN 0.274 nan 8.380 nan 0.000 0.492 3 F N 0.384 120.516 119.950 0.302 0.000 2.797 3 F HA 0.242 4.323 4.527 -0.745 0.000 0.302 3 F C 1.267 177.357 175.800 0.483 0.000 1.130 3 F CA -0.060 58.178 58.000 0.398 0.000 1.387 3 F CB 0.155 39.412 39.000 0.428 0.000 1.107 3 F HN 0.238 nan 8.300 nan 0.000 0.577 4 S N 0.375 116.350 115.700 0.459 0.000 2.560 4 S HA 0.502 4.524 4.470 -0.748 0.000 0.284 4 S C 0.571 175.341 174.600 0.283 0.000 1.327 4 S CA 0.418 58.814 58.200 0.327 0.000 1.055 4 S CB 0.484 63.778 63.200 0.156 0.000 0.868 4 S HN 0.540 nan 8.310 nan 0.000 0.506 5 G N 2.567 111.486 108.800 0.199 0.000 2.352 5 G HA2 0.113 3.624 3.960 -0.748 0.000 0.302 5 G HA3 0.113 3.624 3.960 -0.748 0.000 0.302 5 G C -1.988 172.801 174.900 -0.184 0.000 1.370 5 G CA -1.067 43.939 45.100 -0.157 0.000 0.918 5 G HN 0.531 nan 8.290 nan 0.000 0.610 6 N N 0.144 118.651 118.700 -0.322 0.000 2.426 6 N HA 0.451 4.742 4.740 -0.748 0.000 0.257 6 N C -1.158 174.167 175.510 -0.307 0.000 1.002 6 N CA 0.037 52.979 53.050 -0.180 0.000 0.942 6 N CB 1.067 39.500 38.487 -0.089 0.000 1.112 6 N HN 0.443 nan 8.380 nan 0.000 0.499 7 W N 1.657 122.960 121.300 0.005 0.000 2.520 7 W HA 0.421 4.661 4.660 -0.701 0.000 0.323 7 W C 0.416 177.003 176.519 0.112 0.000 1.062 7 W CA -0.732 56.635 57.345 0.037 0.000 1.215 7 W CB 1.465 30.878 29.460 -0.078 0.000 1.340 7 W HN 0.033 nan 8.180 nan 0.000 0.516 8 K N 3.450 124.089 120.400 0.398 0.000 2.270 8 K HA 0.477 4.348 4.320 -0.748 0.000 0.255 8 K C -0.687 176.115 176.600 0.337 0.000 0.936 8 K CA -1.109 55.359 56.287 0.301 0.000 0.809 8 K CB 2.610 35.201 32.500 0.151 0.000 1.131 8 K HN 0.471 nan 8.250 nan 0.000 0.427 9 I N 4.716 125.412 120.570 0.211 0.000 2.588 9 I HA 0.011 3.732 4.170 -0.748 0.000 0.283 9 I C 0.918 176.986 176.117 -0.083 0.000 1.119 9 I CA 0.210 61.442 61.300 -0.113 0.000 1.419 9 I CB 0.511 38.369 38.000 -0.236 0.000 1.394 9 I HN 0.726 nan 8.210 nan 0.000 0.562 10 I N 4.098 124.590 120.570 -0.131 0.000 4.456 10 I HA 0.388 4.109 4.170 -0.748 0.000 0.329 10 I C 0.009 176.075 176.117 -0.085 0.000 1.313 10 I CA -0.203 61.060 61.300 -0.063 0.000 1.205 10 I CB 0.205 38.201 38.000 -0.006 0.000 1.179 10 I HN 0.359 nan 8.210 nan 0.000 0.419 11 R N 1.123 121.534 120.500 -0.149 0.000 2.668 11 R HA 0.665 4.556 4.340 -0.748 0.000 0.272 11 R C -1.345 174.859 176.300 -0.160 0.000 1.019 11 R CA -0.491 55.540 56.100 -0.115 0.000 0.894 11 R CB 1.984 32.239 30.300 -0.076 0.000 1.228 11 R HN 0.151 nan 8.270 nan 0.000 0.460 12 S N 0.678 116.318 115.700 -0.100 0.000 2.546 12 S HA 0.490 4.512 4.470 -0.748 0.000 0.272 12 S C -1.735 172.855 174.600 -0.018 0.000 1.140 12 S CA -0.507 57.640 58.200 -0.088 0.000 0.920 12 S CB 1.622 64.764 63.200 -0.097 0.000 1.083 12 S HN 0.541 nan 8.310 nan 0.000 0.476 13 E N 2.687 122.892 120.200 0.010 0.000 2.287 13 E HA 0.548 4.449 4.350 -0.748 0.000 0.274 13 E C -0.290 176.349 176.600 0.066 0.000 0.896 13 E CA -0.099 56.321 56.400 0.032 0.000 0.788 13 E CB 0.938 30.647 29.700 0.015 0.000 1.244 13 E HN 0.641 nan 8.360 nan 0.000 0.408 14 N N 2.822 121.567 118.700 0.074 0.000 2.901 14 N HA -0.230 4.061 4.740 -0.748 0.000 0.248 14 N C 0.033 175.620 175.510 0.127 0.000 1.044 14 N CA 0.934 54.029 53.050 0.076 0.000 0.847 14 N CB -1.471 37.050 38.487 0.056 0.000 1.127 14 N HN 0.481 nan 8.380 nan 0.000 0.562 15 F N 1.305 121.249 119.950 -0.008 0.000 2.134 15 F HA 0.056 4.143 4.527 -0.734 0.000 0.299 15 F C 2.184 177.981 175.800 -0.005 0.000 1.097 15 F CA 2.236 60.232 58.000 -0.007 0.000 1.264 15 F CB -0.244 38.750 39.000 -0.010 0.000 1.001 15 F HN 0.328 nan 8.300 nan 0.000 0.479 16 E N -0.298 119.827 120.200 -0.125 0.000 2.107 16 E HA -0.164 3.737 4.350 -0.748 0.000 0.191 16 E C 2.093 178.587 176.600 -0.178 0.000 0.982 16 E CA 0.871 57.123 56.400 -0.246 0.000 0.809 16 E CB -0.068 29.566 29.700 -0.110 0.000 0.756 16 E HN 0.413 nan 8.360 nan 0.000 0.459 17 E N 0.626 120.774 120.200 -0.088 0.000 2.106 17 E HA -0.177 3.724 4.350 -0.748 0.000 0.192 17 E C 2.207 178.767 176.600 -0.067 0.000 0.984 17 E CA 0.428 56.792 56.400 -0.061 0.000 0.806 17 E CB -0.149 29.536 29.700 -0.024 0.000 0.750 17 E HN 0.222 nan 8.360 nan 0.000 0.458 18 L N 1.170 122.356 121.223 -0.062 0.000 2.012 18 L HA -0.196 3.696 4.340 -0.748 0.000 0.210 18 L C 2.246 179.053 176.870 -0.104 0.000 1.073 18 L CA 1.553 56.363 54.840 -0.049 0.000 0.748 18 L CB -0.597 41.471 42.059 0.016 0.000 0.891 18 L HN 0.081 nan 8.230 nan 0.000 0.431 19 L N -0.775 120.316 121.223 -0.220 0.000 2.046 19 L HA -0.238 3.653 4.340 -0.748 0.000 0.208 19 L C 2.644 179.434 176.870 -0.133 0.000 1.077 19 L CA 1.634 56.343 54.840 -0.219 0.000 0.747 19 L CB -0.665 41.178 42.059 -0.358 0.000 0.896 19 L HN 0.324 nan 8.230 nan 0.000 0.432 20 K N 0.282 120.608 120.400 -0.123 0.000 2.009 20 K HA -0.183 3.688 4.320 -0.748 0.000 0.210 20 K C 1.933 178.500 176.600 -0.056 0.000 1.049 20 K CA 1.654 57.894 56.287 -0.080 0.000 0.929 20 K CB -0.062 32.397 32.500 -0.068 0.000 0.714 20 K HN 0.069 nan 8.250 nan 0.000 0.440 21 V N 1.477 121.361 119.914 -0.049 0.000 2.759 21 V HA -0.169 3.502 4.120 -0.748 0.000 0.256 21 V C 1.812 177.888 176.094 -0.031 0.000 1.080 21 V CA 1.231 63.512 62.300 -0.033 0.000 1.101 21 V CB -0.303 31.505 31.823 -0.024 0.000 0.698 21 V HN 0.319 nan 8.190 nan 0.000 0.477 22 L N 0.552 121.752 121.223 -0.038 0.000 2.627 22 L HA 0.283 4.175 4.340 -0.748 0.000 0.233 22 L C 1.705 178.556 176.870 -0.033 0.000 1.144 22 L CA 0.727 55.548 54.840 -0.031 0.000 0.892 22 L CB -0.621 41.419 42.059 -0.031 0.000 1.039 22 L HN 0.511 nan 8.230 nan 0.000 0.442 23 G N 0.210 108.988 108.800 -0.036 0.000 2.160 23 G HA2 -0.257 3.254 3.960 -0.748 0.000 0.251 23 G HA3 -0.257 3.254 3.960 -0.748 0.000 0.251 23 G C 0.243 175.121 174.900 -0.036 0.000 1.008 23 G CA 0.103 45.184 45.100 -0.032 0.000 0.724 23 G HN 0.137 nan 8.290 nan 0.000 0.514 24 V N 1.648 121.532 119.914 -0.049 0.000 2.479 24 V HA 0.288 3.959 4.120 -0.748 0.000 0.281 24 V C 1.086 177.150 176.094 -0.050 0.000 1.031 24 V CA -0.192 62.076 62.300 -0.053 0.000 1.038 24 V CB 0.423 32.199 31.823 -0.078 0.000 0.981 24 V HN 0.768 nan 8.190 nan 0.000 0.478 25 N N 4.706 123.384 118.700 -0.037 0.000 2.340 25 N HA 0.020 4.311 4.740 -0.748 0.000 0.236 25 N C 0.832 176.320 175.510 -0.036 0.000 1.296 25 N CA 0.305 53.336 53.050 -0.032 0.000 0.896 25 N CB 0.926 39.400 38.487 -0.023 0.000 1.127 25 N HN 0.230 nan 8.380 nan 0.000 0.442 26 V N 0.802 120.698 119.914 -0.030 0.000 2.343 26 V HA -0.244 3.427 4.120 -0.748 0.000 0.247 26 V C 2.014 178.093 176.094 -0.026 0.000 1.051 26 V CA 1.694 63.976 62.300 -0.030 0.000 1.036 26 V CB -0.677 31.132 31.823 -0.023 0.000 0.654 26 V HN 0.685 nan 8.190 nan 0.000 0.451 27 M N -0.272 119.317 119.600 -0.019 0.000 2.110 27 M HA -0.214 3.817 4.480 -0.748 0.000 0.257 27 M C 2.194 178.486 176.300 -0.014 0.000 1.071 27 M CA 2.152 57.444 55.300 -0.013 0.000 1.096 27 M CB -1.583 31.012 32.600 -0.009 0.000 1.300 27 M HN 0.316 nan 8.290 nan 0.000 0.411 28 L N -1.109 120.103 121.223 -0.019 0.000 2.131 28 L HA -0.195 3.696 4.340 -0.748 0.000 0.210 28 L C 2.665 179.515 176.870 -0.033 0.000 1.092 28 L CA 1.035 55.863 54.840 -0.019 0.000 0.759 28 L CB -0.790 41.257 42.059 -0.021 0.000 0.903 28 L HN 0.357 nan 8.230 nan 0.000 0.435 29 R N 0.616 121.084 120.500 -0.054 0.000 2.066 29 R HA -0.126 3.765 4.340 -0.748 0.000 0.232 29 R C 2.354 178.622 176.300 -0.053 0.000 1.131 29 R CA 1.170 57.217 56.100 -0.088 0.000 0.955 29 R CB -0.222 30.016 30.300 -0.103 0.000 0.851 29 R HN 0.370 nan 8.270 nan 0.000 0.432 30 K N 0.591 120.974 120.400 -0.029 0.000 2.032 30 K HA -0.135 3.736 4.320 -0.748 0.000 0.209 30 K C 2.153 178.759 176.600 0.010 0.000 1.048 30 K CA 1.453 57.736 56.287 -0.008 0.000 0.927 30 K CB -0.220 32.277 32.500 -0.005 0.000 0.712 30 K HN 0.147 nan 8.250 nan 0.000 0.441 31 I N 1.017 121.592 120.570 0.010 0.000 2.142 31 I HA -0.287 3.434 4.170 -0.748 0.000 0.240 31 I C 2.587 178.732 176.117 0.047 0.000 1.078 31 I CA 1.213 62.527 61.300 0.024 0.000 1.343 31 I CB -0.511 37.500 38.000 0.018 0.000 1.046 31 I HN 0.158 nan 8.210 nan 0.000 0.405 32 A N 0.418 123.267 122.820 0.047 0.000 1.917 32 A HA -0.184 3.687 4.320 -0.748 0.000 0.219 32 A C 2.426 180.126 177.584 0.193 0.000 1.182 32 A CA 2.134 54.237 52.037 0.110 0.000 0.633 32 A CB -1.022 18.017 19.000 0.065 0.000 0.819 32 A HN 0.281 nan 8.150 nan 0.000 0.448 33 V N -0.545 119.444 119.914 0.125 0.000 2.379 33 V HA -0.148 3.523 4.120 -0.748 0.000 0.245 33 V C 3.032 179.201 176.094 0.126 0.000 1.044 33 V CA 1.679 64.084 62.300 0.175 0.000 1.036 33 V CB -1.155 30.718 31.823 0.083 0.000 0.664 33 V HN 0.629 nan 8.190 nan 0.000 0.453 34 A N 0.307 123.173 122.820 0.077 0.000 1.865 34 A HA -0.171 3.700 4.320 -0.748 0.000 0.217 34 A C 2.413 180.033 177.584 0.060 0.000 1.191 34 A CA 2.312 54.383 52.037 0.056 0.000 0.623 34 A CB -0.893 18.130 19.000 0.039 0.000 0.826 34 A HN 0.567 nan 8.150 nan 0.000 0.444 35 A N -0.465 122.396 122.820 0.068 0.000 1.969 35 A HA 0.251 4.122 4.320 -0.748 0.000 0.218 35 A C 2.283 179.904 177.584 0.062 0.000 1.169 35 A CA 1.736 53.810 52.037 0.061 0.000 0.635 35 A CB -0.801 18.235 19.000 0.061 0.000 0.810 35 A HN 1.143 nan 8.150 nan 0.000 0.445 36 A N 0.272 123.146 122.820 0.090 0.000 2.235 36 A HA 0.156 4.027 4.320 -0.748 0.000 0.208 36 A C 2.101 179.688 177.584 0.005 0.000 1.172 36 A CA 1.358 53.417 52.037 0.037 0.000 0.786 36 A CB -0.710 18.306 19.000 0.028 0.000 0.804 36 A HN 0.859 nan 8.150 nan 0.000 0.479 37 S N -0.481 115.238 115.700 0.031 0.000 2.527 37 S HA 0.053 4.074 4.470 -0.748 0.000 0.222 37 S C 0.683 175.293 174.600 0.016 0.000 0.985 37 S CA 0.445 58.655 58.200 0.017 0.000 0.921 37 S CB -0.152 63.064 63.200 0.027 0.000 0.772 37 S HN 0.519 nan 8.310 nan 0.000 0.529 38 K N 2.249 122.665 120.400 0.026 0.000 3.206 38 K HA 0.413 4.284 4.320 -0.748 0.000 0.180 38 K C -2.959 173.665 176.600 0.041 0.000 1.088 38 K CA -1.451 54.856 56.287 0.032 0.000 0.872 38 K CB 1.207 33.724 32.500 0.030 0.000 0.976 38 K HN 0.303 nan 8.250 nan 0.000 0.564 39 P HA 0.395 nan 4.420 nan 0.000 0.281 39 P C -0.977 176.372 177.300 0.083 0.000 1.281 39 P CA -0.769 62.368 63.100 0.062 0.000 0.811 39 P CB 1.280 33.024 31.700 0.073 0.000 1.154 40 A N 0.374 123.234 122.820 0.066 0.000 2.353 40 A HA 0.551 4.422 4.320 -0.748 0.000 0.299 40 A C -1.051 176.557 177.584 0.040 0.000 1.089 40 A CA -0.617 51.462 52.037 0.069 0.000 0.736 40 A CB 0.983 20.015 19.000 0.052 0.000 1.195 40 A HN 0.249 nan 8.150 nan 0.000 0.447 41 V N 2.764 122.706 119.914 0.046 0.000 2.384 41 V HA 0.421 4.092 4.120 -0.748 0.000 0.287 41 V C 0.069 176.224 176.094 0.101 0.000 1.020 41 V CA -0.358 61.925 62.300 -0.028 0.000 0.850 41 V CB 1.424 33.086 31.823 -0.269 0.000 0.987 41 V HN 0.932 nan 8.190 nan 0.000 0.436 42 E N 5.445 125.688 120.200 0.071 0.000 2.158 42 E HA 0.616 4.517 4.350 -0.748 0.000 0.271 42 E C -1.462 175.226 176.600 0.147 0.000 0.911 42 E CA -0.581 55.907 56.400 0.147 0.000 0.767 42 E CB 1.604 31.391 29.700 0.145 0.000 1.120 42 E HN 0.626 nan 8.360 nan 0.000 0.405 43 I N 4.005 124.737 120.570 0.270 0.000 2.465 43 I HA 0.342 4.063 4.170 -0.748 0.000 0.291 43 I C -0.595 175.690 176.117 0.280 0.000 1.014 43 I CA -0.884 60.576 61.300 0.266 0.000 1.093 43 I CB 1.955 40.173 38.000 0.363 0.000 1.267 43 I HN 0.325 nan 8.210 nan 0.000 0.431 44 K N 6.089 126.646 120.400 0.262 0.000 2.483 44 K HA 0.377 4.248 4.320 -0.748 0.000 0.256 44 K C -0.938 175.672 176.600 0.016 0.000 0.961 44 K CA -0.619 55.763 56.287 0.158 0.000 0.873 44 K CB 2.259 34.845 32.500 0.144 0.000 1.107 44 K HN 0.499 nan 8.250 nan 0.000 0.432 45 Q N 3.004 122.760 119.800 -0.074 0.000 2.307 45 Q HA 0.175 4.066 4.340 -0.748 0.000 0.262 45 Q C -1.113 174.724 176.000 -0.271 0.000 0.961 45 Q CA -0.446 55.111 55.803 -0.410 0.000 0.882 45 Q CB 1.146 29.639 28.738 -0.409 0.000 1.264 45 Q HN 0.522 nan 8.270 nan 0.000 0.446 46 E N 3.541 123.549 120.200 -0.321 0.000 2.346 46 E HA 0.340 4.241 4.350 -0.748 0.000 0.239 46 E C 0.194 176.696 176.600 -0.164 0.000 0.943 46 E CA -0.107 56.188 56.400 -0.176 0.000 0.751 46 E CB 1.270 30.896 29.700 -0.123 0.000 1.241 46 E HN 1.025 nan 8.360 nan 0.000 0.423 47 G N 3.746 112.481 108.800 -0.109 0.000 2.596 47 G HA2 -0.377 3.134 3.960 -0.748 0.000 0.304 47 G HA3 -0.377 3.134 3.960 -0.748 0.000 0.304 47 G C 0.507 175.417 174.900 0.016 0.000 1.189 47 G CA 0.431 45.518 45.100 -0.021 0.000 0.986 47 G HN 0.560 nan 8.290 nan 0.000 0.548 48 D N 1.416 121.885 120.400 0.114 0.000 2.340 48 D HA 0.240 4.431 4.640 -0.748 0.000 0.220 48 D C 1.054 177.419 176.300 0.109 0.000 1.039 48 D CA 1.043 55.211 54.000 0.280 0.000 0.866 48 D CB 0.066 41.051 40.800 0.308 0.000 0.913 48 D HN 0.322 nan 8.370 nan 0.000 0.523 49 T N 0.565 115.043 114.554 -0.127 0.000 2.799 49 T HA 0.426 4.327 4.350 -0.748 0.000 0.286 49 T C -0.314 174.104 174.700 -0.469 0.000 0.973 49 T CA -0.244 61.741 62.100 -0.192 0.000 1.035 49 T CB 0.766 69.555 68.868 -0.132 0.000 0.932 49 T HN -0.211 nan 8.240 nan 0.000 0.469 50 F N 1.934 121.538 119.950 -0.577 0.000 2.576 50 F HA 0.526 4.622 4.527 -0.717 0.000 0.313 50 F C -0.622 174.895 175.800 -0.471 0.000 1.078 50 F CA -1.266 56.353 58.000 -0.635 0.000 0.921 50 F CB 1.715 39.985 39.000 -1.217 0.000 1.232 50 F HN 0.529 nan 8.300 nan 0.000 0.459 51 Y N 3.922 124.136 120.300 -0.143 0.000 2.361 51 Y HA 0.791 4.907 4.550 -0.724 0.000 0.337 51 Y C -1.557 174.345 175.900 0.003 0.000 0.965 51 Y CA -1.159 56.893 58.100 -0.079 0.000 1.091 51 Y CB 1.097 39.523 38.460 -0.057 0.000 1.182 51 Y HN 0.472 nan 8.280 nan 0.000 0.450 52 I N 6.917 127.120 120.570 -0.612 0.000 2.499 52 I HA 0.399 4.120 4.170 -0.748 0.000 0.288 52 I C -1.173 174.553 176.117 -0.652 0.000 1.048 52 I CA -0.946 60.066 61.300 -0.479 0.000 1.062 52 I CB 2.100 39.974 38.000 -0.209 0.000 1.238 52 I HN 0.558 nan 8.210 nan 0.000 0.426 53 K N 6.372 126.466 120.400 -0.509 0.000 2.376 53 K HA 0.453 4.324 4.320 -0.748 0.000 0.257 53 K C -1.110 175.393 176.600 -0.162 0.000 0.939 53 K CA -0.498 55.604 56.287 -0.308 0.000 0.809 53 K CB 2.180 34.580 32.500 -0.167 0.000 1.121 53 K HN 0.633 nan 8.250 nan 0.000 0.425 54 E N 2.434 122.553 120.200 -0.135 0.000 2.212 54 E HA 0.364 4.265 4.350 -0.748 0.000 0.268 54 E C -1.408 175.166 176.600 -0.044 0.000 0.902 54 E CA -0.723 55.619 56.400 -0.096 0.000 0.779 54 E CB 1.844 31.467 29.700 -0.129 0.000 1.172 54 E HN 0.589 nan 8.360 nan 0.000 0.409 55 S N 1.692 117.383 115.700 -0.015 0.000 2.547 55 S HA 0.448 4.469 4.470 -0.748 0.000 0.281 55 S C -0.444 174.166 174.600 0.016 0.000 1.118 55 S CA -0.762 57.442 58.200 0.006 0.000 0.947 55 S CB 1.804 65.015 63.200 0.019 0.000 1.053 55 S HN 0.702 nan 8.310 nan 0.000 0.482 56 T N -1.750 112.816 114.554 0.020 0.000 2.804 56 T HA 0.459 4.360 4.350 -0.748 0.000 0.272 56 T C 1.505 176.222 174.700 0.029 0.000 0.986 56 T CA 0.015 62.132 62.100 0.029 0.000 0.999 56 T CB 0.278 69.168 68.868 0.036 0.000 1.307 56 T HN 0.519 nan 8.240 nan 0.000 0.586 57 T N -1.032 113.541 114.554 0.031 0.000 2.962 57 T HA -0.047 3.854 4.350 -0.748 0.000 0.270 57 T C 1.709 176.425 174.700 0.026 0.000 1.088 57 T CA 1.394 63.510 62.100 0.028 0.000 1.127 57 T CB -0.727 68.157 68.868 0.027 0.000 0.883 57 T HN 0.979 nan 8.240 nan 0.000 0.493 58 V N -3.070 116.862 119.914 0.030 0.000 3.502 58 V HA 0.573 4.244 4.120 -0.748 0.000 0.288 58 V C 0.434 176.545 176.094 0.027 0.000 1.461 58 V CA -0.755 61.562 62.300 0.028 0.000 1.029 58 V CB -0.506 31.335 31.823 0.030 0.000 0.843 58 V HN 0.321 nan 8.190 nan 0.000 0.438 59 R N 0.933 121.450 120.500 0.029 0.000 2.698 59 R HA 0.715 4.607 4.340 -0.748 0.000 0.275 59 R C -1.157 175.153 176.300 0.018 0.000 1.001 59 R CA 0.511 56.626 56.100 0.025 0.000 0.896 59 R CB 2.331 32.650 30.300 0.031 0.000 1.218 59 R HN 0.467 nan 8.270 nan 0.000 0.462 60 T N -0.763 113.799 114.554 0.014 0.000 2.952 60 T HA 0.516 4.418 4.350 -0.748 0.000 0.305 60 T C -0.814 173.886 174.700 0.000 0.000 1.064 60 T CA -0.747 61.358 62.100 0.007 0.000 1.008 60 T CB 1.821 70.700 68.868 0.018 0.000 1.078 60 T HN 0.528 nan 8.240 nan 0.000 0.459 61 T N 0.975 115.516 114.554 -0.021 0.000 2.912 61 T HA 0.653 4.554 4.350 -0.748 0.000 0.299 61 T C -1.511 173.153 174.700 -0.061 0.000 1.052 61 T CA -0.580 61.502 62.100 -0.030 0.000 0.996 61 T CB 1.913 70.755 68.868 -0.043 0.000 1.070 61 T HN 0.769 nan 8.240 nan 0.000 0.465 62 E N 2.910 123.088 120.200 -0.038 0.000 2.275 62 E HA 0.607 4.508 4.350 -0.748 0.000 0.270 62 E C -0.685 175.895 176.600 -0.033 0.000 0.882 62 E CA -0.871 55.478 56.400 -0.085 0.000 0.758 62 E CB 2.280 32.001 29.700 0.034 0.000 1.195 62 E HN 0.802 nan 8.360 nan 0.000 0.419 63 I N -0.260 120.251 120.570 -0.098 0.000 2.730 63 I HA 0.594 4.315 4.170 -0.748 0.000 0.298 63 I C -1.025 175.103 176.117 0.017 0.000 1.089 63 I CA -0.889 60.430 61.300 0.032 0.000 1.041 63 I CB 2.204 40.273 38.000 0.115 0.000 1.235 63 I HN 0.238 nan 8.210 nan 0.000 0.423 64 N N 5.433 124.170 118.700 0.062 0.000 2.448 64 N HA 0.592 4.884 4.740 -0.748 0.000 0.279 64 N C -1.543 173.925 175.510 -0.069 0.000 1.025 64 N CA -0.238 52.825 53.050 0.021 0.000 0.898 64 N CB 2.384 40.930 38.487 0.099 0.000 1.303 64 N HN 0.690 nan 8.380 nan 0.000 0.495 65 F N -0.422 119.354 119.950 -0.289 0.000 2.664 65 F HA 0.620 4.699 4.527 -0.748 0.000 0.317 65 F C -0.739 174.999 175.800 -0.103 0.000 1.108 65 F CA -1.167 56.595 58.000 -0.396 0.000 0.957 65 F CB 1.762 40.093 39.000 -1.116 0.000 1.365 65 F HN 0.020 nan 8.300 nan 0.000 0.475 66 K N 1.854 122.339 120.400 0.141 0.000 2.345 66 K HA 0.627 4.499 4.320 -0.748 0.000 0.255 66 K C -1.329 175.420 176.600 0.247 0.000 0.934 66 K CA -0.850 55.519 56.287 0.138 0.000 0.801 66 K CB 2.145 34.701 32.500 0.093 0.000 1.137 66 K HN 0.735 nan 8.250 nan 0.000 0.424 67 V N 3.360 123.414 119.914 0.233 0.000 2.720 67 V HA 0.074 3.745 4.120 -0.748 0.000 0.307 67 V C 1.436 177.587 176.094 0.096 0.000 1.071 67 V CA 1.874 64.232 62.300 0.098 0.000 1.199 67 V CB 0.628 32.409 31.823 -0.071 0.000 0.900 67 V HN 1.173 nan 8.190 nan 0.000 0.494 68 G N 3.610 112.438 108.800 0.048 0.000 2.199 68 G HA2 -0.197 3.314 3.960 -0.748 0.000 0.254 68 G HA3 -0.197 3.314 3.960 -0.748 0.000 0.254 68 G C -0.040 174.903 174.900 0.072 0.000 0.982 68 G CA 0.240 45.372 45.100 0.053 0.000 0.632 68 G HN 0.734 nan 8.290 nan 0.000 0.529 69 E N 0.597 120.867 120.200 0.117 0.000 2.210 69 E HA 0.494 4.395 4.350 -0.748 0.000 0.266 69 E C -0.559 176.156 176.600 0.192 0.000 0.883 69 E CA -0.773 55.704 56.400 0.129 0.000 0.761 69 E CB 1.759 31.536 29.700 0.129 0.000 1.156 69 E HN 0.437 nan 8.360 nan 0.000 0.412 70 E N 2.214 122.489 120.200 0.126 0.000 2.360 70 E HA 0.231 4.132 4.350 -0.748 0.000 0.269 70 E C -0.738 175.985 176.600 0.206 0.000 1.022 70 E CA 0.092 56.548 56.400 0.093 0.000 0.887 70 E CB 0.431 30.130 29.700 -0.001 0.000 0.990 70 E HN 0.305 nan 8.360 nan 0.000 0.426 71 F N -0.617 119.336 119.950 0.005 0.000 2.650 71 F HA 0.529 4.588 4.527 -0.780 0.000 0.320 71 F C -0.651 175.157 175.800 0.013 0.000 1.091 71 F CA -1.350 56.670 58.000 0.034 0.000 0.962 71 F CB 1.085 40.139 39.000 0.089 0.000 1.363 71 F HN 0.258 nan 8.300 nan 0.000 0.482 72 E N 0.720 120.983 120.200 0.105 0.000 2.179 72 E HA 0.496 4.397 4.350 -0.748 0.000 0.275 72 E C -1.031 175.619 176.600 0.083 0.000 0.945 72 E CA -0.349 56.040 56.400 -0.019 0.000 0.792 72 E CB 1.809 31.528 29.700 0.032 0.000 1.125 72 E HN 0.888 nan 8.360 nan 0.000 0.397 73 E N 2.828 123.012 120.200 -0.026 0.000 2.151 73 E HA 0.356 4.258 4.350 -0.748 0.000 0.197 73 E C -0.912 175.693 176.600 0.008 0.000 1.085 73 E CA -0.870 55.566 56.400 0.059 0.000 0.873 73 E CB 1.140 30.928 29.700 0.146 0.000 2.021 73 E HN 0.375 nan 8.360 nan 0.000 0.468 74 Q N 0.320 120.129 119.800 0.015 0.000 2.421 74 Q HA 0.385 4.276 4.340 -0.748 0.000 0.280 74 Q C -1.068 174.938 176.000 0.009 0.000 1.085 74 Q CA -0.837 54.969 55.803 0.004 0.000 0.807 74 Q CB 2.472 31.216 28.738 0.009 0.000 1.405 74 Q HN 0.716 nan 8.270 nan 0.000 0.419 75 T N -2.527 112.032 114.554 0.009 0.000 2.726 75 T HA 0.093 3.994 4.350 -0.748 0.000 0.294 75 T C 1.115 175.831 174.700 0.026 0.000 1.013 75 T CA -0.504 61.611 62.100 0.024 0.000 0.996 75 T CB 0.723 69.601 68.868 0.016 0.000 1.016 75 T HN 0.391 nan 8.240 nan 0.000 0.529 76 V N 1.183 121.123 119.914 0.044 0.000 2.568 76 V HA -0.110 3.561 4.120 -0.748 0.000 0.253 76 V C 1.835 177.961 176.094 0.054 0.000 1.072 76 V CA 2.467 64.806 62.300 0.065 0.000 1.084 76 V CB -1.004 30.889 31.823 0.117 0.000 0.676 76 V HN 1.032 nan 8.190 nan 0.000 0.469 77 D N -1.191 119.224 120.400 0.026 0.000 2.336 77 D HA 0.200 4.391 4.640 -0.748 0.000 0.228 77 D C 1.339 177.643 176.300 0.007 0.000 1.120 77 D CA 0.760 54.765 54.000 0.007 0.000 0.839 77 D CB 0.153 40.948 40.800 -0.008 0.000 0.932 77 D HN 0.623 nan 8.370 nan 0.000 0.509 78 G N 1.022 109.829 108.800 0.013 0.000 2.141 78 G HA2 -0.291 3.220 3.960 -0.748 0.000 0.242 78 G HA3 -0.291 3.220 3.960 -0.748 0.000 0.242 78 G C 0.091 174.993 174.900 0.004 0.000 0.982 78 G CA -0.377 44.729 45.100 0.009 0.000 0.662 78 G HN 0.412 nan 8.290 nan 0.000 0.527 79 R N 0.785 121.286 120.500 0.001 0.000 2.297 79 R HA 0.423 4.314 4.340 -0.748 0.000 0.308 79 R C -2.540 173.755 176.300 -0.009 0.000 1.029 79 R CA -1.806 54.291 56.100 -0.005 0.000 0.929 79 R CB 0.873 31.168 30.300 -0.008 0.000 1.046 79 R HN 0.083 nan 8.270 nan 0.000 0.461 80 P HA -0.036 nan 4.420 nan 0.000 0.265 80 P C -0.584 176.696 177.300 -0.033 0.000 1.193 80 P CA -0.228 62.863 63.100 -0.016 0.000 0.765 80 P CB 0.483 32.176 31.700 -0.011 0.000 0.823 81 C N 1.318 120.587 119.300 -0.053 0.000 3.173 81 C HA 0.663 4.674 4.460 -0.748 0.000 0.310 81 C C -0.746 174.159 174.990 -0.142 0.000 1.306 81 C CA -1.236 57.730 59.018 -0.086 0.000 1.426 81 C CB 1.390 29.079 27.740 -0.085 0.000 1.800 81 C HN 0.485 nan 8.230 nan 0.000 0.470 82 K N 1.698 121.999 120.400 -0.164 0.000 2.211 82 K HA 0.675 4.546 4.320 -0.748 0.000 0.275 82 K C -0.359 176.036 176.600 -0.341 0.000 1.024 82 K CA 0.160 56.308 56.287 -0.232 0.000 0.887 82 K CB 1.099 33.508 32.500 -0.151 0.000 1.084 82 K HN 0.876 nan 8.250 nan 0.000 0.463 83 S N 3.045 118.378 115.700 -0.612 0.000 2.568 83 S HA 0.602 4.624 4.470 -0.748 0.000 0.302 83 S C -1.613 172.637 174.600 -0.582 0.000 1.082 83 S CA -0.812 56.954 58.200 -0.724 0.000 1.009 83 S CB 1.367 63.882 63.200 -1.141 0.000 1.069 83 S HN 0.543 nan 8.310 nan 0.000 0.500 84 L N 2.587 123.586 121.223 -0.374 0.000 2.470 84 L HA 0.685 4.577 4.340 -0.748 0.000 0.268 84 L C -1.559 175.153 176.870 -0.263 0.000 0.964 84 L CA -0.393 54.328 54.840 -0.198 0.000 0.839 84 L CB 1.630 43.598 42.059 -0.151 0.000 1.276 84 L HN 0.456 nan 8.230 nan 0.000 0.403 85 V N 5.103 124.889 119.914 -0.215 0.000 2.483 85 V HA 0.649 4.320 4.120 -0.748 0.000 0.295 85 V C -0.275 175.633 176.094 -0.309 0.000 1.035 85 V CA -0.612 61.449 62.300 -0.398 0.000 0.896 85 V CB 1.658 33.160 31.823 -0.535 0.000 0.986 85 V HN 0.852 nan 8.190 nan 0.000 0.447 86 K N 2.493 122.687 120.400 -0.343 0.000 2.443 86 K HA 0.521 4.393 4.320 -0.748 0.000 0.251 86 K C -1.617 174.827 176.600 -0.260 0.000 0.972 86 K CA -0.933 55.213 56.287 -0.235 0.000 0.833 86 K CB 1.934 34.371 32.500 -0.106 0.000 1.317 86 K HN 0.475 nan 8.250 nan 0.000 0.441 87 W N 1.762 123.058 121.300 -0.007 0.000 2.311 87 W HA 0.159 4.380 4.660 -0.731 0.000 0.310 87 W C 1.333 177.855 176.519 0.005 0.000 1.274 87 W CA -0.139 57.216 57.345 0.017 0.000 1.215 87 W CB 1.423 30.919 29.460 0.059 0.000 1.227 87 W HN 0.894 nan 8.180 nan 0.000 0.523 88 E N 1.845 122.205 120.200 0.266 0.000 2.140 88 E HA -0.031 3.870 4.350 -0.748 0.000 0.191 88 E C 0.625 177.325 176.600 0.166 0.000 0.973 88 E CA 1.128 57.622 56.400 0.156 0.000 0.829 88 E CB 0.364 30.120 29.700 0.093 0.000 0.781 88 E HN 0.390 nan 8.360 nan 0.000 0.466 89 S N -1.261 114.572 115.700 0.221 0.000 2.880 89 S HA 0.151 4.172 4.470 -0.748 0.000 0.308 89 S C 0.701 175.370 174.600 0.114 0.000 1.195 89 S CA -0.461 57.821 58.200 0.138 0.000 0.866 89 S CB 0.821 64.081 63.200 0.099 0.000 1.254 89 S HN 0.165 nan 8.310 nan 0.000 0.571 90 E N 1.136 121.337 120.200 0.002 0.000 2.204 90 E HA -0.155 3.746 4.350 -0.748 0.000 0.195 90 E C 0.642 177.205 176.600 -0.062 0.000 0.990 90 E CA 1.658 57.978 56.400 -0.133 0.000 0.821 90 E CB -0.167 29.473 29.700 -0.101 0.000 0.750 90 E HN 0.627 nan 8.360 nan 0.000 0.477 91 N N 0.098 118.879 118.700 0.135 0.000 2.299 91 N HA 0.068 4.360 4.740 -0.748 0.000 0.246 91 N C -0.926 174.876 175.510 0.487 0.000 1.254 91 N CA -0.220 52.985 53.050 0.259 0.000 0.879 91 N CB 0.643 39.179 38.487 0.081 0.000 1.214 91 N HN -0.061 nan 8.380 nan 0.000 0.510 92 K N 1.388 122.121 120.400 0.556 0.000 2.565 92 K HA 0.356 4.227 4.320 -0.748 0.000 0.249 92 K C -1.066 175.782 176.600 0.413 0.000 0.958 92 K CA -0.544 56.006 56.287 0.438 0.000 0.806 92 K CB 1.585 34.232 32.500 0.244 0.000 1.194 92 K HN 0.214 nan 8.250 nan 0.000 0.434 93 M N 1.880 121.559 119.600 0.131 0.000 2.578 93 M HA 0.647 4.678 4.480 -0.748 0.000 0.321 93 M C -1.291 174.849 176.300 -0.266 0.000 1.182 93 M CA -0.928 54.229 55.300 -0.239 0.000 0.965 93 M CB 1.994 34.169 32.600 -0.709 0.000 1.694 93 M HN 0.151 nan 8.290 nan 0.000 0.461 94 V N 1.576 121.267 119.914 -0.371 0.000 2.656 94 V HA 0.513 4.184 4.120 -0.748 0.000 0.307 94 V C -1.119 174.584 176.094 -0.651 0.000 1.051 94 V CA -0.699 61.349 62.300 -0.420 0.000 0.893 94 V CB 1.798 33.478 31.823 -0.239 0.000 0.999 94 V HN 1.090 nan 8.190 nan 0.000 0.426 95 C N 4.412 123.154 119.300 -0.931 0.000 2.369 95 C HA 0.689 4.700 4.460 -0.748 0.000 0.322 95 C C -0.383 174.202 174.990 -0.675 0.000 1.258 95 C CA -0.411 57.976 59.018 -1.051 0.000 1.487 95 C CB 0.490 26.966 27.740 -2.107 0.000 2.165 95 C HN 0.910 nan 8.230 nan 0.000 0.483 96 E N 4.269 124.201 120.200 -0.447 0.000 2.175 96 E HA 0.361 4.262 4.350 -0.748 0.000 0.278 96 E C -0.710 175.724 176.600 -0.276 0.000 0.969 96 E CA -0.128 56.094 56.400 -0.296 0.000 0.796 96 E CB 1.557 31.129 29.700 -0.212 0.000 1.104 96 E HN 0.721 nan 8.360 nan 0.000 0.395 97 Q N 1.635 121.314 119.800 -0.202 0.000 2.312 97 Q HA 0.464 4.355 4.340 -0.748 0.000 0.263 97 Q C -0.585 175.339 176.000 -0.127 0.000 0.995 97 Q CA -0.586 55.116 55.803 -0.169 0.000 0.853 97 Q CB 2.234 30.913 28.738 -0.098 0.000 1.300 97 Q HN 0.158 nan 8.270 nan 0.000 0.448 98 K N 2.182 122.504 120.400 -0.130 0.000 2.426 98 K HA 0.417 4.288 4.320 -0.748 0.000 0.254 98 K C -0.820 175.730 176.600 -0.083 0.000 0.936 98 K CA -0.588 55.642 56.287 -0.096 0.000 0.801 98 K CB 1.811 34.254 32.500 -0.094 0.000 1.139 98 K HN 0.394 nan 8.250 nan 0.000 0.424 99 L N 4.060 125.247 121.223 -0.060 0.000 2.485 99 L HA -0.000 3.891 4.340 -0.748 0.000 0.275 99 L C 1.435 178.278 176.870 -0.046 0.000 1.207 99 L CA 0.035 54.846 54.840 -0.048 0.000 0.855 99 L CB 0.303 42.341 42.059 -0.035 0.000 1.114 99 L HN 0.621 nan 8.230 nan 0.000 0.485 100 L N 2.041 123.239 121.223 -0.042 0.000 2.131 100 L HA -0.005 3.886 4.340 -0.748 0.000 0.206 100 L C 0.647 177.501 176.870 -0.026 0.000 1.087 100 L CA 1.226 56.045 54.840 -0.035 0.000 0.767 100 L CB -0.256 41.785 42.059 -0.030 0.000 0.917 100 L HN 0.553 nan 8.230 nan 0.000 0.441 101 K N -0.248 120.139 120.400 -0.023 0.000 2.376 101 K HA 0.524 4.395 4.320 -0.748 0.000 0.257 101 K C 0.034 176.623 176.600 -0.018 0.000 0.939 101 K CA 0.073 56.349 56.287 -0.018 0.000 0.809 101 K CB 2.107 34.599 32.500 -0.013 0.000 1.121 101 K HN 0.117 nan 8.250 nan 0.000 0.425 102 G N 2.275 111.064 108.800 -0.017 0.000 2.642 102 G HA2 -0.244 3.267 3.960 -0.748 0.000 0.231 102 G HA3 -0.244 3.267 3.960 -0.748 0.000 0.231 102 G C -0.811 174.078 174.900 -0.019 0.000 1.338 102 G CA -0.529 44.561 45.100 -0.016 0.000 0.883 102 G HN 0.592 nan 8.290 nan 0.000 0.570 103 E N -0.915 119.274 120.200 -0.018 0.000 2.339 103 E HA 0.700 4.602 4.350 -0.748 0.000 0.262 103 E C 0.356 176.945 176.600 -0.019 0.000 0.934 103 E CA -0.301 56.087 56.400 -0.019 0.000 0.802 103 E CB 1.989 31.678 29.700 -0.018 0.000 1.275 103 E HN 1.486 nan 8.360 nan 0.000 0.427 104 G N 0.766 109.555 108.800 -0.020 0.000 2.342 104 G HA2 0.294 3.805 3.960 -0.748 0.000 0.297 104 G HA3 0.294 3.805 3.960 -0.748 0.000 0.297 104 G C -2.789 172.100 174.900 -0.018 0.000 1.313 104 G CA -0.867 44.222 45.100 -0.018 0.000 0.830 104 G HN 0.396 nan 8.290 nan 0.000 0.506 105 P HA 0.197 nan 4.420 nan 0.000 0.268 105 P C -0.537 176.752 177.300 -0.018 0.000 1.208 105 P CA -0.178 62.913 63.100 -0.015 0.000 0.777 105 P CB 0.820 32.514 31.700 -0.011 0.000 0.875 106 K N 1.714 122.103 120.400 -0.020 0.000 2.383 106 K HA 0.185 4.056 4.320 -0.748 0.000 0.286 106 K C -0.077 176.511 176.600 -0.021 0.000 1.051 106 K CA -0.003 56.267 56.287 -0.027 0.000 0.974 106 K CB 0.058 32.541 32.500 -0.030 0.000 0.968 106 K HN 0.619 nan 8.250 nan 0.000 0.475 107 T N 0.235 114.775 114.554 -0.024 0.000 2.885 107 T HA 0.621 4.523 4.350 -0.748 0.000 0.285 107 T C -0.422 174.263 174.700 -0.025 0.000 1.019 107 T CA -0.807 61.291 62.100 -0.004 0.000 1.010 107 T CB 1.638 70.517 68.868 0.018 0.000 1.022 107 T HN 0.532 nan 8.240 nan 0.000 0.466 108 S N 0.785 116.485 115.700 -0.001 0.000 2.643 108 S HA 0.845 4.867 4.470 -0.748 0.000 0.270 108 S C -1.655 172.983 174.600 0.063 0.000 1.166 108 S CA -1.216 56.940 58.200 -0.073 0.000 0.815 108 S CB 1.502 64.628 63.200 -0.123 0.000 1.139 108 S HN 1.268 nan 8.310 nan 0.000 0.472 109 W N 0.075 121.320 121.300 -0.091 0.000 3.118 109 W HA 0.716 5.329 4.660 -0.078 0.000 0.328 109 W C -1.530 174.927 176.519 -0.103 0.000 1.239 109 W CA -0.520 56.775 57.345 -0.083 0.000 1.176 109 W CB 0.786 30.194 29.460 -0.088 0.000 1.433 109 W HN 1.088 nan 8.180 nan 0.000 0.562 110 T N -0.328 114.386 114.554 0.267 0.000 2.906 110 T HA 0.796 4.697 4.350 -0.748 0.000 0.295 110 T C -1.470 173.393 174.700 0.272 0.000 1.061 110 T CA -0.841 61.333 62.100 0.122 0.000 1.000 110 T CB 2.420 71.318 68.868 0.050 0.000 1.103 110 T HN 0.543 nan 8.240 nan 0.000 0.486 111 L N 1.897 123.240 121.223 0.200 0.000 2.410 111 L HA 0.636 4.527 4.340 -0.748 0.000 0.270 111 L C -0.583 176.462 176.870 0.291 0.000 0.983 111 L CA -0.743 54.218 54.840 0.202 0.000 0.822 111 L CB 2.000 44.128 42.059 0.115 0.000 1.285 111 L HN 0.937 nan 8.230 nan 0.000 0.409 112 E N 4.587 124.972 120.200 0.308 0.000 2.314 112 E HA 0.563 4.464 4.350 -0.748 0.000 0.272 112 E C -1.369 175.338 176.600 0.178 0.000 0.884 112 E CA -0.982 55.614 56.400 0.326 0.000 0.753 112 E CB 2.872 32.688 29.700 0.193 0.000 1.213 112 E HN 0.542 nan 8.360 nan 0.000 0.432 113 L N -0.233 120.997 121.223 0.011 0.000 2.307 113 L HA 0.677 4.568 4.340 -0.748 0.000 0.284 113 L C -0.220 176.619 176.870 -0.052 0.000 1.023 113 L CA -0.638 54.102 54.840 -0.166 0.000 0.810 113 L CB 1.904 43.646 42.059 -0.528 0.000 1.231 113 L HN 0.533 nan 8.230 nan 0.000 0.423 114 T N 1.036 115.586 114.554 -0.007 0.000 2.902 114 T HA 0.124 4.025 4.350 -0.748 0.000 0.280 114 T C 0.968 175.678 174.700 0.016 0.000 0.992 114 T CA -0.193 61.918 62.100 0.018 0.000 1.015 114 T CB 1.374 70.264 68.868 0.037 0.000 1.044 114 T HN 0.898 nan 8.240 nan 0.000 0.520 115 N N 1.456 120.166 118.700 0.017 0.000 2.223 115 N HA -0.086 4.205 4.740 -0.748 0.000 0.185 115 N C 1.025 176.550 175.510 0.024 0.000 1.016 115 N CA 1.318 54.376 53.050 0.014 0.000 0.863 115 N CB -0.087 38.407 38.487 0.012 0.000 0.983 115 N HN 0.494 nan 8.380 nan 0.000 0.429 116 D N -0.813 119.607 120.400 0.034 0.000 2.336 116 D HA 0.152 4.343 4.640 -0.748 0.000 0.229 116 D C 0.764 177.104 176.300 0.067 0.000 1.061 116 D CA 0.707 54.733 54.000 0.042 0.000 0.875 116 D CB -0.351 40.473 40.800 0.040 0.000 0.904 116 D HN 0.437 nan 8.370 nan 0.000 0.525 117 G N 1.333 110.184 108.800 0.086 0.000 2.137 117 G HA2 -0.284 3.227 3.960 -0.748 0.000 0.237 117 G HA3 -0.284 3.227 3.960 -0.748 0.000 0.237 117 G C 0.020 175.083 174.900 0.272 0.000 1.002 117 G CA -0.128 45.064 45.100 0.153 0.000 0.702 117 G HN 0.343 nan 8.290 nan 0.000 0.515 118 E N -0.900 119.417 120.200 0.194 0.000 2.242 118 E HA 0.688 4.589 4.350 -0.748 0.000 0.275 118 E C -0.165 176.490 176.600 0.092 0.000 1.002 118 E CA -0.909 55.617 56.400 0.210 0.000 0.841 118 E CB 1.976 31.751 29.700 0.125 0.000 1.109 118 E HN 0.250 nan 8.360 nan 0.000 0.394 119 L N 3.549 124.773 121.223 0.002 0.000 2.313 119 L HA 0.487 4.378 4.340 -0.748 0.000 0.283 119 L C -1.458 175.430 176.870 0.028 0.000 1.013 119 L CA -0.176 54.533 54.840 -0.217 0.000 0.816 119 L CB 0.824 42.365 42.059 -0.863 0.000 1.236 119 L HN 0.511 nan 8.230 nan 0.000 0.419 120 I N 6.113 126.714 120.570 0.051 0.000 2.355 120 I HA 0.327 4.049 4.170 -0.748 0.000 0.288 120 I C -0.882 175.299 176.117 0.106 0.000 0.999 120 I CA -0.749 60.601 61.300 0.083 0.000 1.163 120 I CB 1.726 39.765 38.000 0.066 0.000 1.316 120 I HN 0.493 nan 8.210 nan 0.000 0.454 121 L N 7.578 128.878 121.223 0.128 0.000 2.282 121 L HA 0.615 4.506 4.340 -0.748 0.000 0.288 121 L C 0.183 177.111 176.870 0.097 0.000 1.033 121 L CA 0.344 55.255 54.840 0.118 0.000 0.807 121 L CB 1.544 43.681 42.059 0.130 0.000 1.209 121 L HN 0.701 nan 8.230 nan 0.000 0.423 122 T N 2.860 117.484 114.554 0.117 0.000 2.888 122 T HA 0.717 4.618 4.350 -0.748 0.000 0.284 122 T C -0.283 174.500 174.700 0.139 0.000 1.017 122 T CA -0.770 61.390 62.100 0.100 0.000 1.022 122 T CB 1.187 70.103 68.868 0.080 0.000 1.013 122 T HN 0.630 nan 8.240 nan 0.000 0.465 123 M N 2.484 122.155 119.600 0.119 0.000 2.259 123 M HA 0.426 4.457 4.480 -0.748 0.000 0.304 123 M C -0.864 175.498 176.300 0.103 0.000 1.019 123 M CA -0.578 54.807 55.300 0.142 0.000 0.922 123 M CB 2.713 35.393 32.600 0.133 0.000 1.600 123 M HN 0.749 nan 8.290 nan 0.000 0.433 124 T N 1.787 116.393 114.554 0.087 0.000 2.856 124 T HA 0.786 4.687 4.350 -0.748 0.000 0.283 124 T C -0.783 173.943 174.700 0.042 0.000 1.008 124 T CA -0.774 61.357 62.100 0.052 0.000 0.997 124 T CB 1.789 70.674 68.868 0.030 0.000 0.992 124 T HN 0.687 nan 8.240 nan 0.000 0.454 125 A N 2.920 125.757 122.820 0.029 0.000 2.466 125 A HA 0.665 4.537 4.320 -0.748 0.000 0.291 125 A C 0.196 177.783 177.584 0.006 0.000 1.234 125 A CA -0.573 51.474 52.037 0.016 0.000 0.752 125 A CB 0.079 19.089 19.000 0.015 0.000 1.153 125 A HN 0.806 nan 8.150 nan 0.000 0.458 126 D N 1.133 121.532 120.400 -0.001 0.000 4.344 126 D HA -0.232 3.959 4.640 -0.748 0.000 0.144 126 D C 0.507 176.806 176.300 -0.002 0.000 0.730 126 D CA 2.472 56.469 54.000 -0.005 0.000 1.156 126 D CB -0.562 40.234 40.800 -0.006 0.000 0.570 126 D HN 0.759 nan 8.370 nan 0.000 0.533 127 D N 0.835 121.235 120.400 -0.000 0.000 2.440 127 D HA 0.201 4.392 4.640 -0.748 0.000 0.216 127 D C 0.013 176.317 176.300 0.006 0.000 1.150 127 D CA 0.003 54.005 54.000 0.002 0.000 0.832 127 D CB 0.030 40.829 40.800 -0.000 0.000 0.992 127 D HN 0.204 nan 8.370 nan 0.000 0.502 128 V N 1.075 120.994 119.914 0.009 0.000 2.370 128 V HA 0.368 4.039 4.120 -0.748 0.000 0.283 128 V C -0.047 176.063 176.094 0.027 0.000 1.023 128 V CA -0.840 61.469 62.300 0.015 0.000 0.857 128 V CB 1.915 33.744 31.823 0.009 0.000 0.985 128 V HN -0.038 nan 8.190 nan 0.000 0.443 129 V N 4.373 124.306 119.914 0.032 0.000 2.459 129 V HA 0.442 4.113 4.120 -0.748 0.000 0.295 129 V C -0.126 176.001 176.094 0.055 0.000 1.029 129 V CA -0.526 61.799 62.300 0.043 0.000 0.874 129 V CB 1.777 33.620 31.823 0.034 0.000 0.985 129 V HN 1.012 nan 8.190 nan 0.000 0.438 130 C N 4.368 123.714 119.300 0.076 0.000 2.417 130 C HA 0.828 4.839 4.460 -0.748 0.000 0.324 130 C C 0.315 175.345 174.990 0.067 0.000 1.240 130 C CA 0.058 59.132 59.018 0.093 0.000 1.632 130 C CB 0.783 28.622 27.740 0.166 0.000 2.241 130 C HN 0.965 nan 8.230 nan 0.000 0.499 131 T N 5.387 119.966 114.554 0.042 0.000 2.856 131 T HA 0.540 4.441 4.350 -0.748 0.000 0.283 131 T C -0.980 173.699 174.700 -0.034 0.000 1.008 131 T CA -0.514 61.596 62.100 0.017 0.000 0.997 131 T CB 1.249 70.126 68.868 0.015 0.000 0.992 131 T HN 0.747 nan 8.240 nan 0.000 0.454 132 K N 1.596 121.956 120.400 -0.066 0.000 2.422 132 K HA 0.764 4.635 4.320 -0.748 0.000 0.251 132 K C -1.455 175.001 176.600 -0.241 0.000 0.933 132 K CA -0.892 55.265 56.287 -0.216 0.000 0.798 132 K CB 2.658 34.985 32.500 -0.289 0.000 1.238 132 K HN 0.273 nan 8.250 nan 0.000 0.428 133 V N 2.649 122.337 119.914 -0.377 0.000 2.656 133 V HA 0.495 4.166 4.120 -0.748 0.000 0.307 133 V C -1.392 174.489 176.094 -0.355 0.000 1.051 133 V CA -0.899 61.273 62.300 -0.213 0.000 0.893 133 V CB 1.203 32.982 31.823 -0.073 0.000 0.999 133 V HN 0.634 nan 8.190 nan 0.000 0.426 134 Y N 2.328 122.660 120.300 0.053 0.000 2.570 134 Y HA 0.810 4.895 4.550 -0.776 0.000 0.345 134 Y C 0.020 176.130 175.900 0.350 0.000 1.014 134 Y CA -1.118 57.090 58.100 0.179 0.000 1.063 134 Y CB 2.247 40.823 38.460 0.193 0.000 1.272 134 Y HN 0.551 nan 8.280 nan 0.000 0.477 135 V N -1.148 119.105 119.914 0.564 0.000 3.001 135 V HA 0.681 4.352 4.120 -0.748 0.000 0.314 135 V C -0.454 175.784 176.094 0.241 0.000 1.099 135 V CA -1.630 60.942 62.300 0.453 0.000 0.989 135 V CB 1.888 33.830 31.823 0.198 0.000 1.040 135 V HN 0.769 nan 8.190 nan 0.000 0.434 136 R N 1.469 121.819 120.500 -0.249 0.000 2.643 136 R HA 0.329 4.220 4.340 -0.748 0.000 0.270 136 R C 0.337 176.487 176.300 -0.251 0.000 1.061 136 R CA 0.010 55.742 56.100 -0.612 0.000 1.107 136 R CB 0.683 30.550 30.300 -0.722 0.000 0.999 136 R HN 0.992 nan 8.270 nan 0.000 0.460 137 E N 0.000 120.062 120.200 -0.229 0.000 2.725 137 E HA 0.000 3.901 4.350 -0.748 0.000 0.291 137 E CA 0.000 56.325 56.400 -0.125 0.000 0.976 137 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440