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 3fep_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVWT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI ETMTADDVVC 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 0.000 177.347 177.300 0.078 0.000 1.155 1 P CA 0.000 63.136 63.100 0.059 0.000 0.800 1 P CB 0.000 31.782 31.700 0.136 0.000 0.726 2 N N 0.415 119.164 118.700 0.082 0.000 2.348 2 N HA -0.041 4.701 4.740 0.003 0.000 0.286 2 N C 0.077 175.694 175.510 0.178 0.000 1.371 2 N CA -0.330 52.812 53.050 0.152 0.000 0.966 2 N CB -0.015 38.535 38.487 0.104 0.000 1.356 2 N HN 0.109 nan 8.380 nan 0.000 0.490 3 F N 1.228 121.387 119.950 0.348 0.000 2.661 3 F HA 0.027 4.556 4.527 0.003 0.000 0.298 3 F C 1.443 177.519 175.800 0.460 0.000 1.137 3 F CA -0.073 58.161 58.000 0.390 0.000 1.454 3 F CB -0.080 39.169 39.000 0.415 0.000 1.103 3 F HN 0.352 nan 8.300 nan 0.000 0.577 4 S N -0.037 115.942 115.700 0.464 0.000 2.549 4 S HA 0.382 4.854 4.470 0.003 0.000 0.278 4 S C 0.638 175.425 174.600 0.312 0.000 1.344 4 S CA 0.642 59.036 58.200 0.325 0.000 1.025 4 S CB 0.123 63.423 63.200 0.166 0.000 0.851 4 S HN 0.660 nan 8.310 nan 0.000 0.530 5 G N 2.195 111.098 108.800 0.172 0.000 2.353 5 G HA2 -0.064 3.898 3.960 0.003 0.000 0.615 5 G HA3 -0.064 3.898 3.960 0.003 0.000 0.615 5 G C -1.646 173.174 174.900 -0.133 0.000 1.280 5 G CA -0.992 44.064 45.100 -0.073 0.000 1.000 5 G HN 0.624 nan 8.290 nan 0.000 0.516 6 N N -0.205 118.295 118.700 -0.334 0.000 2.408 6 N HA 0.557 5.299 4.740 0.003 0.000 0.280 6 N C -1.251 174.037 175.510 -0.370 0.000 1.002 6 N CA -0.110 52.820 53.050 -0.201 0.000 0.907 6 N CB 1.534 39.961 38.487 -0.099 0.000 1.161 6 N HN 0.470 nan 8.380 nan 0.000 0.488 7 W N 1.256 122.576 121.300 0.034 0.000 2.632 7 W HA 0.382 5.044 4.660 0.003 0.000 0.328 7 W C 0.444 177.066 176.519 0.172 0.000 1.044 7 W CA -0.792 56.599 57.345 0.078 0.000 1.225 7 W CB 1.612 31.051 29.460 -0.034 0.000 1.396 7 W HN 0.220 nan 8.180 nan 0.000 0.499 8 K N 4.805 125.468 120.400 0.437 0.000 2.394 8 K HA 0.478 4.800 4.320 0.003 0.000 0.260 8 K C -0.888 175.871 176.600 0.266 0.000 0.967 8 K CA -0.665 55.793 56.287 0.285 0.000 0.855 8 K CB 1.210 33.792 32.500 0.137 0.000 1.101 8 K HN 0.713 nan 8.250 nan 0.000 0.433 9 I N 6.966 127.610 120.570 0.124 0.000 2.556 9 I HA 0.071 4.243 4.170 0.003 0.000 0.284 9 I C 0.553 176.590 176.117 -0.133 0.000 1.114 9 I CA -0.019 61.137 61.300 -0.240 0.000 1.418 9 I CB 0.505 38.250 38.000 -0.425 0.000 1.394 9 I HN 0.845 nan 8.210 nan 0.000 0.552 10 I N 4.668 125.151 120.570 -0.145 0.000 4.102 10 I HA 0.492 4.664 4.170 0.003 0.000 0.325 10 I C 0.022 176.088 176.117 -0.084 0.000 1.471 10 I CA -0.417 60.841 61.300 -0.071 0.000 1.133 10 I CB 0.130 38.123 38.000 -0.011 0.000 1.184 10 I HN 0.581 nan 8.210 nan 0.000 0.451 11 R N 0.660 121.074 120.500 -0.143 0.000 2.833 11 R HA 0.486 4.828 4.340 0.003 0.000 0.259 11 R C -1.772 174.435 176.300 -0.155 0.000 1.047 11 R CA -0.249 55.784 56.100 -0.112 0.000 0.916 11 R CB 1.822 32.081 30.300 -0.068 0.000 1.259 11 R HN 0.175 nan 8.270 nan 0.000 0.482 12 S N 1.975 117.612 115.700 -0.104 0.000 2.550 12 S HA 0.209 4.681 4.470 0.003 0.000 0.274 12 S C -1.743 172.842 174.600 -0.024 0.000 1.110 12 S CA -0.763 57.376 58.200 -0.103 0.000 1.013 12 S CB 0.820 63.920 63.200 -0.166 0.000 1.152 12 S HN 0.578 nan 8.310 nan 0.000 0.450 13 E N 3.545 123.748 120.200 0.005 0.000 2.227 13 E HA 0.560 4.912 4.350 0.003 0.000 0.268 13 E C -0.028 176.618 176.600 0.077 0.000 0.907 13 E CA -0.906 55.516 56.400 0.036 0.000 0.786 13 E CB 0.940 30.652 29.700 0.021 0.000 1.191 13 E HN 0.521 nan 8.360 nan 0.000 0.411 14 N N 0.841 119.587 118.700 0.077 0.000 2.800 14 N HA -0.204 4.538 4.740 0.003 0.000 0.250 14 N C -0.063 175.516 175.510 0.115 0.000 1.078 14 N CA 0.784 53.877 53.050 0.072 0.000 0.804 14 N CB -0.998 37.520 38.487 0.052 0.000 1.135 14 N HN 0.637 nan 8.380 nan 0.000 0.565 15 F N 1.699 121.639 119.950 -0.017 0.000 2.163 15 F HA -0.005 4.524 4.527 0.003 0.000 0.297 15 F C 2.380 178.168 175.800 -0.020 0.000 1.094 15 F CA 2.051 60.040 58.000 -0.019 0.000 1.290 15 F CB -0.156 38.830 39.000 -0.024 0.000 1.017 15 F HN 0.194 nan 8.300 nan 0.000 0.483 16 E N -0.177 119.950 120.200 -0.122 0.000 2.150 16 E HA -0.225 4.127 4.350 0.003 0.000 0.193 16 E C 1.845 178.334 176.600 -0.186 0.000 0.985 16 E CA 1.389 57.661 56.400 -0.215 0.000 0.814 16 E CB 0.002 29.654 29.700 -0.080 0.000 0.752 16 E HN 0.415 nan 8.360 nan 0.000 0.466 17 E N 0.486 120.622 120.200 -0.106 0.000 2.106 17 E HA -0.150 4.202 4.350 0.003 0.000 0.192 17 E C 1.872 178.413 176.600 -0.099 0.000 0.984 17 E CA 0.543 56.895 56.400 -0.080 0.000 0.806 17 E CB -0.173 29.505 29.700 -0.037 0.000 0.750 17 E HN 0.194 nan 8.360 nan 0.000 0.458 18 L N 0.371 121.525 121.223 -0.116 0.000 1.989 18 L HA -0.192 4.150 4.340 0.003 0.000 0.211 18 L C 1.970 178.735 176.870 -0.175 0.000 1.071 18 L CA 1.625 56.397 54.840 -0.114 0.000 0.749 18 L CB -0.348 41.666 42.059 -0.075 0.000 0.890 18 L HN 0.167 nan 8.230 nan 0.000 0.431 19 L N -0.663 120.370 121.223 -0.315 0.000 2.042 19 L HA -0.288 4.054 4.340 0.003 0.000 0.210 19 L C 2.655 179.417 176.870 -0.180 0.000 1.076 19 L CA 1.825 56.488 54.840 -0.295 0.000 0.749 19 L CB -0.751 41.053 42.059 -0.426 0.000 0.893 19 L HN 0.341 nan 8.230 nan 0.000 0.432 20 K N 0.173 120.478 120.400 -0.159 0.000 2.032 20 K HA -0.180 4.142 4.320 0.003 0.000 0.209 20 K C 2.006 178.557 176.600 -0.082 0.000 1.048 20 K CA 1.549 57.773 56.287 -0.105 0.000 0.927 20 K CB -0.046 32.402 32.500 -0.087 0.000 0.712 20 K HN 0.061 nan 8.250 nan 0.000 0.441 21 V N 1.426 121.293 119.914 -0.078 0.000 2.407 21 V HA -0.234 3.888 4.120 0.003 0.000 0.248 21 V C 2.168 178.228 176.094 -0.057 0.000 1.055 21 V CA 1.553 63.818 62.300 -0.058 0.000 1.049 21 V CB -0.309 31.485 31.823 -0.048 0.000 0.662 21 V HN 0.337 nan 8.190 nan 0.000 0.455 22 L N -0.101 121.079 121.223 -0.071 0.000 2.291 22 L HA 0.155 4.497 4.340 0.003 0.000 0.214 22 L C 1.764 178.597 176.870 -0.060 0.000 1.120 22 L CA 1.168 55.970 54.840 -0.063 0.000 0.799 22 L CB -0.342 41.674 42.059 -0.072 0.000 0.925 22 L HN 0.582 nan 8.230 nan 0.000 0.446 23 G N -0.648 108.111 108.800 -0.068 0.000 2.154 23 G HA2 -0.203 3.759 3.960 0.003 0.000 0.186 23 G HA3 -0.203 3.759 3.960 0.003 0.000 0.186 23 G C 0.126 174.986 174.900 -0.066 0.000 1.000 23 G CA -0.221 44.843 45.100 -0.059 0.000 0.664 23 G HN 0.014 nan 8.290 nan 0.000 0.513 24 V N 2.204 122.066 119.914 -0.087 0.000 2.540 24 V HA 0.110 4.232 4.120 0.003 0.000 0.297 24 V C 1.404 177.450 176.094 -0.081 0.000 1.024 24 V CA -0.045 62.198 62.300 -0.095 0.000 1.105 24 V CB 1.001 32.745 31.823 -0.132 0.000 0.938 24 V HN 0.583 nan 8.190 nan 0.000 0.482 25 N N 3.903 122.563 118.700 -0.068 0.000 2.219 25 N HA -0.090 4.652 4.740 0.003 0.000 0.263 25 N C 1.191 176.667 175.510 -0.057 0.000 1.269 25 N CA 0.317 53.335 53.050 -0.055 0.000 0.831 25 N CB 1.139 39.598 38.487 -0.047 0.000 1.059 25 N HN 0.543 nan 8.380 nan 0.000 0.475 26 V N 5.688 125.574 119.914 -0.047 0.000 2.380 26 V HA -0.271 3.851 4.120 0.003 0.000 0.251 26 V C 2.310 178.380 176.094 -0.039 0.000 1.063 26 V CA 1.946 64.218 62.300 -0.045 0.000 1.055 26 V CB -0.260 31.542 31.823 -0.035 0.000 0.657 26 V HN 0.767 nan 8.190 nan 0.000 0.455 27 M N -1.155 118.425 119.600 -0.033 0.000 2.213 27 M HA -0.137 4.345 4.480 0.003 0.000 0.263 27 M C 2.046 178.329 176.300 -0.029 0.000 1.062 27 M CA 1.782 57.067 55.300 -0.025 0.000 1.105 27 M CB -0.393 32.196 32.600 -0.019 0.000 1.385 27 M HN 0.430 nan 8.290 nan 0.000 0.417 28 L N 0.259 121.457 121.223 -0.042 0.000 2.179 28 L HA -0.048 4.294 4.340 0.003 0.000 0.208 28 L C 2.405 179.242 176.870 -0.055 0.000 1.096 28 L CA 1.562 56.371 54.840 -0.051 0.000 0.779 28 L CB -0.436 41.580 42.059 -0.071 0.000 0.922 28 L HN 0.118 nan 8.230 nan 0.000 0.443 29 R N -0.456 120.002 120.500 -0.068 0.000 2.081 29 R HA -0.121 4.221 4.340 0.003 0.000 0.235 29 R C 2.056 178.330 176.300 -0.044 0.000 1.131 29 R CA 1.176 57.224 56.100 -0.086 0.000 0.960 29 R CB -0.289 29.953 30.300 -0.097 0.000 0.856 29 R HN 0.274 nan 8.270 nan 0.000 0.436 30 K N 0.606 120.990 120.400 -0.027 0.000 2.057 30 K HA -0.098 4.224 4.320 0.003 0.000 0.206 30 K C 2.008 178.613 176.600 0.008 0.000 1.050 30 K CA 0.792 57.074 56.287 -0.008 0.000 0.935 30 K CB -0.373 32.122 32.500 -0.009 0.000 0.715 30 K HN 0.105 nan 8.250 nan 0.000 0.439 31 I N 1.363 121.936 120.570 0.005 0.000 2.546 31 I HA -0.126 4.046 4.170 0.003 0.000 0.255 31 I C 1.912 178.050 176.117 0.036 0.000 1.163 31 I CA 0.714 62.024 61.300 0.016 0.000 1.457 31 I CB -0.281 37.724 38.000 0.009 0.000 1.092 31 I HN 0.076 nan 8.210 nan 0.000 0.434 32 A N -0.267 122.580 122.820 0.044 0.000 2.015 32 A HA -0.094 4.228 4.320 0.003 0.000 0.219 32 A C 1.980 179.675 177.584 0.184 0.000 1.163 32 A CA 1.655 53.761 52.037 0.114 0.000 0.646 32 A CB -0.923 18.138 19.000 0.103 0.000 0.806 32 A HN 0.418 nan 8.150 nan 0.000 0.448 33 V N -3.729 116.264 119.914 0.131 0.000 3.342 33 V HA 0.654 4.776 4.120 0.003 0.000 0.322 33 V C 0.744 176.880 176.094 0.071 0.000 1.370 33 V CA -0.284 62.100 62.300 0.140 0.000 1.170 33 V CB -1.139 30.757 31.823 0.122 0.000 1.101 33 V HN 0.519 nan 8.190 nan 0.000 0.442 34 A N 0.396 123.248 122.820 0.054 0.000 2.354 34 A HA 0.779 5.101 4.320 0.003 0.000 0.269 34 A C 1.656 179.254 177.584 0.023 0.000 1.109 34 A CA 0.257 52.313 52.037 0.033 0.000 0.800 34 A CB 0.977 19.994 19.000 0.029 0.000 1.045 34 A HN 1.083 nan 8.150 nan 0.000 0.489 35 A N 1.822 124.651 122.820 0.015 0.000 2.139 35 A HA 0.079 4.401 4.320 0.003 0.000 0.221 35 A C 2.082 179.673 177.584 0.011 0.000 1.159 35 A CA 2.294 54.335 52.037 0.008 0.000 0.662 35 A CB -0.613 18.390 19.000 0.006 0.000 0.796 35 A HN 1.612 nan 8.150 nan 0.000 0.463 36 A N -1.160 121.670 122.820 0.018 0.000 2.021 36 A HA 0.131 4.453 4.320 0.003 0.000 0.216 36 A C 2.076 179.676 177.584 0.027 0.000 1.163 36 A CA 1.405 53.456 52.037 0.022 0.000 0.676 36 A CB -0.270 18.744 19.000 0.025 0.000 0.818 36 A HN 0.396 nan 8.150 nan 0.000 0.453 37 S N 0.654 116.371 115.700 0.027 0.000 2.575 37 S HA 0.087 4.559 4.470 0.003 0.000 0.215 37 S C 0.201 174.809 174.600 0.012 0.000 0.966 37 S CA -0.321 57.899 58.200 0.032 0.000 0.911 37 S CB 0.010 63.238 63.200 0.046 0.000 0.780 37 S HN 0.409 nan 8.310 nan 0.000 0.514 38 K N 3.699 124.097 120.400 -0.003 0.000 2.504 38 K HA 0.037 4.359 4.320 0.003 0.000 0.278 38 K C -2.550 174.053 176.600 0.005 0.000 1.025 38 K CA -0.565 55.706 56.287 -0.026 0.000 1.093 38 K CB -0.473 32.014 32.500 -0.021 0.000 0.873 38 K HN 0.199 nan 8.250 nan 0.000 0.483 39 P HA 0.213 nan 4.420 nan 0.000 0.282 39 P C -1.163 176.210 177.300 0.121 0.000 1.249 39 P CA -0.600 62.533 63.100 0.056 0.000 0.806 39 P CB 1.208 32.933 31.700 0.042 0.000 0.984 40 A N 2.581 125.469 122.820 0.112 0.000 2.304 40 A HA 0.573 4.895 4.320 0.003 0.000 0.323 40 A C -0.606 177.042 177.584 0.107 0.000 1.195 40 A CA -0.655 51.462 52.037 0.134 0.000 0.826 40 A CB 0.827 19.885 19.000 0.096 0.000 1.184 40 A HN 0.335 nan 8.150 nan 0.000 0.496 41 V N 2.715 122.704 119.914 0.125 0.000 2.409 41 V HA 0.397 4.520 4.120 0.003 0.000 0.291 41 V C 0.002 176.174 176.094 0.129 0.000 1.020 41 V CA -0.474 61.844 62.300 0.029 0.000 0.848 41 V CB 1.420 33.111 31.823 -0.219 0.000 0.990 41 V HN 0.963 nan 8.190 nan 0.000 0.430 42 E N 5.246 125.491 120.200 0.075 0.000 2.145 42 E HA 0.593 4.945 4.350 0.003 0.000 0.270 42 E C -1.395 175.266 176.600 0.101 0.000 0.906 42 E CA -0.562 55.915 56.400 0.129 0.000 0.761 42 E CB 1.453 31.221 29.700 0.114 0.000 1.116 42 E HN 0.645 nan 8.360 nan 0.000 0.408 43 I N 3.753 124.462 120.570 0.233 0.000 2.441 43 I HA 0.340 4.512 4.170 0.003 0.000 0.295 43 I C -0.446 175.826 176.117 0.259 0.000 0.994 43 I CA -0.929 60.502 61.300 0.219 0.000 1.144 43 I CB 1.748 39.935 38.000 0.311 0.000 1.314 43 I HN 0.261 nan 8.210 nan 0.000 0.445 44 K N 5.135 125.684 120.400 0.249 0.000 2.535 44 K HA 0.326 4.648 4.320 0.003 0.000 0.253 44 K C -1.018 175.594 176.600 0.021 0.000 0.953 44 K CA -0.501 55.890 56.287 0.173 0.000 0.863 44 K CB 1.391 34.011 32.500 0.200 0.000 1.111 44 K HN 0.501 nan 8.250 nan 0.000 0.431 45 Q N 2.725 122.494 119.800 -0.052 0.000 2.322 45 Q HA 0.434 4.776 4.340 0.003 0.000 0.265 45 Q C -1.268 174.584 176.000 -0.247 0.000 0.985 45 Q CA -0.607 54.995 55.803 -0.336 0.000 0.849 45 Q CB 1.441 30.043 28.738 -0.226 0.000 1.274 45 Q HN 0.383 nan 8.270 nan 0.000 0.449 46 E N 3.268 123.272 120.200 -0.326 0.000 2.409 46 E HA 0.477 4.829 4.350 0.003 0.000 0.259 46 E C -0.185 176.323 176.600 -0.155 0.000 0.932 46 E CA 0.664 56.960 56.400 -0.173 0.000 0.809 46 E CB 0.953 30.584 29.700 -0.115 0.000 1.341 46 E HN 0.915 nan 8.360 nan 0.000 0.405 47 G N 4.459 113.213 108.800 -0.075 0.000 2.523 47 G HA2 -0.336 3.626 3.960 0.003 0.000 0.271 47 G HA3 -0.336 3.626 3.960 0.003 0.000 0.271 47 G C 0.464 175.438 174.900 0.124 0.000 1.146 47 G CA 0.328 45.443 45.100 0.024 0.000 0.961 47 G HN 0.666 nan 8.290 nan 0.000 0.549 48 D N 0.654 121.162 120.400 0.181 0.000 2.339 48 D HA 0.211 4.853 4.640 0.003 0.000 0.217 48 D C 0.865 177.315 176.300 0.250 0.000 1.050 48 D CA 1.066 55.277 54.000 0.352 0.000 0.856 48 D CB -0.253 40.746 40.800 0.332 0.000 0.922 48 D HN 0.454 nan 8.370 nan 0.000 0.518 49 T N 0.861 115.410 114.554 -0.007 0.000 2.744 49 T HA 0.423 4.775 4.350 0.003 0.000 0.291 49 T C -0.658 173.800 174.700 -0.404 0.000 0.957 49 T CA -0.318 61.710 62.100 -0.120 0.000 1.002 49 T CB 0.535 69.338 68.868 -0.109 0.000 0.919 49 T HN -0.090 nan 8.240 nan 0.000 0.468 50 F N 2.217 121.827 119.950 -0.567 0.000 2.532 50 F HA 0.543 5.072 4.527 0.004 0.000 0.321 50 F C -0.499 174.954 175.800 -0.577 0.000 1.089 50 F CA -1.227 56.338 58.000 -0.725 0.000 0.926 50 F CB 1.729 39.886 39.000 -1.404 0.000 1.168 50 F HN 0.531 nan 8.300 nan 0.000 0.459 51 Y N 4.331 124.492 120.300 -0.231 0.000 2.338 51 Y HA 0.754 5.306 4.550 0.004 0.000 0.333 51 Y C -1.579 174.292 175.900 -0.048 0.000 0.968 51 Y CA -1.163 56.846 58.100 -0.152 0.000 1.123 51 Y CB 0.961 39.355 38.460 -0.110 0.000 1.165 51 Y HN 0.468 nan 8.280 nan 0.000 0.452 52 I N 6.832 127.041 120.570 -0.602 0.000 2.466 52 I HA 0.419 4.591 4.170 0.003 0.000 0.289 52 I C -0.919 174.829 176.117 -0.615 0.000 1.026 52 I CA -0.935 60.081 61.300 -0.474 0.000 1.078 52 I CB 2.008 39.871 38.000 -0.227 0.000 1.249 52 I HN 0.496 nan 8.210 nan 0.000 0.429 53 K N 4.313 124.422 120.400 -0.486 0.000 2.292 53 K HA 0.640 4.962 4.320 0.003 0.000 0.257 53 K C -1.234 175.286 176.600 -0.134 0.000 0.940 53 K CA -0.394 55.716 56.287 -0.295 0.000 0.811 53 K CB 1.868 34.254 32.500 -0.190 0.000 1.120 53 K HN 0.589 nan 8.250 nan 0.000 0.428 54 T N 1.628 116.136 114.554 -0.076 0.000 2.815 54 T HA 0.308 4.660 4.350 0.003 0.000 0.289 54 T C -0.889 173.841 174.700 0.048 0.000 1.000 54 T CA -0.616 61.471 62.100 -0.022 0.000 0.958 54 T CB 1.371 70.216 68.868 -0.039 0.000 0.944 54 T HN 0.332 nan 8.240 nan 0.000 0.442 55 S N 2.433 118.170 115.700 0.062 0.000 2.605 55 S HA 0.672 5.144 4.470 0.003 0.000 0.308 55 S C 0.656 175.313 174.600 0.094 0.000 1.113 55 S CA -0.864 57.389 58.200 0.088 0.000 1.049 55 S CB 1.491 64.730 63.200 0.066 0.000 1.001 55 S HN 0.904 nan 8.310 nan 0.000 0.480 56 T N -0.435 114.194 114.554 0.126 0.000 2.923 56 T HA 0.319 4.671 4.350 0.003 0.000 0.282 56 T C 1.800 176.563 174.700 0.106 0.000 1.137 56 T CA 0.258 62.422 62.100 0.107 0.000 0.958 56 T CB -0.655 68.278 68.868 0.109 0.000 1.961 56 T HN 0.478 nan 8.240 nan 0.000 0.586 57 T N -0.162 114.452 114.554 0.099 0.000 2.737 57 T HA -0.063 4.289 4.350 0.003 0.000 0.265 57 T C 1.690 176.448 174.700 0.097 0.000 1.038 57 T CA 1.688 63.838 62.100 0.084 0.000 1.144 57 T CB -0.830 68.080 68.868 0.071 0.000 0.866 57 T HN 1.078 nan 8.240 nan 0.000 0.434 58 V N -5.321 114.680 119.914 0.145 0.000 3.276 58 V HA 0.496 4.619 4.120 0.003 0.000 0.319 58 V C -0.314 175.913 176.094 0.222 0.000 1.476 58 V CA -1.397 60.992 62.300 0.149 0.000 1.097 58 V CB -0.218 31.692 31.823 0.147 0.000 0.988 58 V HN 0.559 nan 8.190 nan 0.000 0.473 59 W N 1.617 122.929 121.300 0.019 0.000 3.032 59 W HA 0.751 5.413 4.660 0.004 0.000 0.335 59 W C -1.072 175.456 176.519 0.015 0.000 1.154 59 W CA 0.318 57.674 57.345 0.018 0.000 1.204 59 W CB 2.351 31.823 29.460 0.020 0.000 1.416 59 W HN 0.214 nan 8.180 nan 0.000 0.521 60 T N 0.810 115.343 114.554 -0.036 0.000 2.916 60 T HA 0.659 5.011 4.350 0.003 0.000 0.305 60 T C -1.115 173.627 174.700 0.070 0.000 1.119 60 T CA -0.345 61.795 62.100 0.066 0.000 1.008 60 T CB 2.004 70.869 68.868 -0.005 0.000 1.129 60 T HN 0.221 nan 8.240 nan 0.000 0.480 61 T N 2.792 117.422 114.554 0.128 0.000 2.824 61 T HA 0.574 4.926 4.350 0.003 0.000 0.282 61 T C -0.794 173.909 174.700 0.005 0.000 0.993 61 T CA -0.813 61.351 62.100 0.107 0.000 0.967 61 T CB 1.443 70.396 68.868 0.142 0.000 0.960 61 T HN 0.737 nan 8.240 nan 0.000 0.441 62 E N 2.620 122.825 120.200 0.008 0.000 2.187 62 E HA 0.610 4.962 4.350 0.003 0.000 0.268 62 E C -0.438 176.159 176.600 -0.004 0.000 0.896 62 E CA -0.828 55.544 56.400 -0.046 0.000 0.766 62 E CB 2.018 31.762 29.700 0.073 0.000 1.142 62 E HN 0.685 nan 8.360 nan 0.000 0.408 63 I N 0.029 120.553 120.570 -0.076 0.000 2.608 63 I HA 0.579 4.751 4.170 0.003 0.000 0.295 63 I C -1.012 175.081 176.117 -0.040 0.000 1.049 63 I CA -0.896 60.417 61.300 0.021 0.000 1.063 63 I CB 2.010 40.089 38.000 0.131 0.000 1.248 63 I HN 0.233 nan 8.210 nan 0.000 0.424 64 N N 5.979 124.645 118.700 -0.057 0.000 2.399 64 N HA 0.587 5.329 4.740 0.003 0.000 0.284 64 N C -1.572 173.749 175.510 -0.314 0.000 1.025 64 N CA -0.211 52.757 53.050 -0.137 0.000 0.885 64 N CB 2.331 40.814 38.487 -0.006 0.000 1.339 64 N HN 0.693 nan 8.380 nan 0.000 0.487 65 F N -0.713 119.010 119.950 -0.379 0.000 2.631 65 F HA 0.600 5.129 4.527 0.003 0.000 0.308 65 F C -0.748 174.990 175.800 -0.103 0.000 1.097 65 F CA -1.081 56.601 58.000 -0.529 0.000 0.952 65 F CB 1.412 39.668 39.000 -1.240 0.000 1.307 65 F HN -0.063 nan 8.300 nan 0.000 0.450 66 K N 1.962 122.504 120.400 0.238 0.000 2.182 66 K HA 0.581 4.903 4.320 0.003 0.000 0.262 66 K C -1.088 175.750 176.600 0.396 0.000 0.957 66 K CA -1.147 55.312 56.287 0.286 0.000 0.842 66 K CB 2.322 34.928 32.500 0.177 0.000 1.099 66 K HN 0.625 nan 8.250 nan 0.000 0.438 67 V N 3.150 123.303 119.914 0.398 0.000 2.475 67 V HA 0.032 4.154 4.120 0.003 0.000 0.292 67 V C 1.325 177.529 176.094 0.183 0.000 1.003 67 V CA 1.784 64.220 62.300 0.225 0.000 1.120 67 V CB -0.041 31.901 31.823 0.199 0.000 0.937 67 V HN 1.215 nan 8.190 nan 0.000 0.476 68 G N 4.159 113.026 108.800 0.113 0.000 2.284 68 G HA2 -0.206 3.756 3.960 0.003 0.000 0.216 68 G HA3 -0.206 3.756 3.960 0.003 0.000 0.216 68 G C 0.227 175.191 174.900 0.106 0.000 1.009 68 G CA 0.143 45.301 45.100 0.097 0.000 0.625 68 G HN 0.668 nan 8.290 nan 0.000 0.501 69 E N 1.535 121.832 120.200 0.162 0.000 2.167 69 E HA 0.445 4.797 4.350 0.003 0.000 0.284 69 E C 0.298 177.044 176.600 0.244 0.000 1.016 69 E CA -0.451 56.054 56.400 0.175 0.000 0.817 69 E CB 0.487 30.296 29.700 0.181 0.000 1.080 69 E HN 0.429 nan 8.360 nan 0.000 0.397 70 E N 4.097 124.388 120.200 0.151 0.000 2.415 70 E HA 0.105 4.457 4.350 0.003 0.000 0.262 70 E C -0.973 175.768 176.600 0.235 0.000 1.038 70 E CA -0.037 56.422 56.400 0.098 0.000 0.921 70 E CB 0.402 30.106 29.700 0.007 0.000 0.950 70 E HN 0.362 nan 8.360 nan 0.000 0.438 71 F N 0.256 120.226 119.950 0.035 0.000 2.662 71 F HA 0.490 5.019 4.527 0.003 0.000 0.312 71 F C -0.713 175.118 175.800 0.053 0.000 1.113 71 F CA -1.218 56.821 58.000 0.065 0.000 0.951 71 F CB 0.954 40.028 39.000 0.122 0.000 1.344 71 F HN 0.329 nan 8.300 nan 0.000 0.462 72 E N 0.883 121.211 120.200 0.213 0.000 2.283 72 E HA 0.505 4.857 4.350 0.003 0.000 0.267 72 E C -0.906 175.827 176.600 0.221 0.000 1.045 72 E CA -0.357 56.108 56.400 0.108 0.000 0.884 72 E CB 1.606 31.370 29.700 0.107 0.000 1.106 72 E HN 0.769 nan 8.360 nan 0.000 0.408 73 E N 1.042 121.316 120.200 0.124 0.000 2.299 73 E HA 0.111 4.463 4.350 0.003 0.000 0.260 73 E C -1.650 175.012 176.600 0.104 0.000 1.288 73 E CA -0.429 56.075 56.400 0.173 0.000 0.904 73 E CB 1.107 30.943 29.700 0.226 0.000 1.562 73 E HN 0.433 nan 8.360 nan 0.000 0.462 74 Q N 0.677 120.543 119.800 0.111 0.000 2.377 74 Q HA 0.384 4.726 4.340 0.003 0.000 0.271 74 Q C -0.375 175.664 176.000 0.066 0.000 1.077 74 Q CA -0.677 55.173 55.803 0.080 0.000 0.820 74 Q CB 2.202 30.997 28.738 0.095 0.000 1.347 74 Q HN 0.713 nan 8.270 nan 0.000 0.444 75 T N -2.423 112.157 114.554 0.043 0.000 2.681 75 T HA 0.065 4.417 4.350 0.003 0.000 0.333 75 T C 1.346 176.063 174.700 0.029 0.000 1.049 75 T CA -0.417 61.708 62.100 0.042 0.000 1.002 75 T CB 0.130 69.010 68.868 0.021 0.000 1.161 75 T HN 0.318 nan 8.240 nan 0.000 0.519 76 V N 1.845 121.777 119.914 0.030 0.000 2.453 76 V HA -0.068 4.054 4.120 0.003 0.000 0.247 76 V C 2.342 178.428 176.094 -0.013 0.000 1.048 76 V CA 1.951 64.268 62.300 0.028 0.000 1.049 76 V CB -1.016 30.852 31.823 0.075 0.000 0.672 76 V HN 1.018 nan 8.190 nan 0.000 0.457 77 D N 0.598 120.978 120.400 -0.033 0.000 2.336 77 D HA 0.137 4.779 4.640 0.003 0.000 0.229 77 D C 1.367 177.623 176.300 -0.073 0.000 1.061 77 D CA 0.715 54.673 54.000 -0.070 0.000 0.875 77 D CB -0.168 40.590 40.800 -0.071 0.000 0.904 77 D HN 0.518 nan 8.370 nan 0.000 0.525 78 G N 0.896 109.669 108.800 -0.045 0.000 2.289 78 G HA2 -0.295 3.668 3.960 0.003 0.000 0.280 78 G HA3 -0.295 3.668 3.960 0.003 0.000 0.280 78 G C -0.301 174.600 174.900 0.002 0.000 1.089 78 G CA -0.366 44.720 45.100 -0.023 0.000 0.939 78 G HN 0.442 nan 8.290 nan 0.000 0.499 79 R N 0.751 121.255 120.500 0.006 0.000 2.393 79 R HA 0.492 4.834 4.340 0.003 0.000 0.310 79 R C -2.311 174.001 176.300 0.021 0.000 0.968 79 R CA -2.028 54.078 56.100 0.010 0.000 0.867 79 R CB 2.010 32.308 30.300 -0.003 0.000 1.124 79 R HN 0.145 nan 8.270 nan 0.000 0.450 80 P HA -0.005 nan 4.420 nan 0.000 0.268 80 P C -0.372 176.933 177.300 0.008 0.000 1.204 80 P CA -0.224 62.893 63.100 0.029 0.000 0.768 80 P CB 0.540 32.259 31.700 0.031 0.000 0.842 81 C N 1.901 121.201 119.300 -0.000 0.000 3.311 81 C HA 0.578 5.040 4.460 0.003 0.000 0.325 81 C C -0.938 174.008 174.990 -0.073 0.000 1.352 81 C CA -1.089 57.908 59.018 -0.035 0.000 1.308 81 C CB 1.882 29.598 27.740 -0.040 0.000 1.619 81 C HN 0.417 nan 8.230 nan 0.000 0.469 82 K N 1.883 122.217 120.400 -0.109 0.000 2.130 82 K HA 0.730 5.053 4.320 0.003 0.000 0.268 82 K C -0.343 176.078 176.600 -0.298 0.000 0.983 82 K CA 0.005 56.185 56.287 -0.178 0.000 0.893 82 K CB 1.905 34.331 32.500 -0.123 0.000 1.066 82 K HN 0.815 nan 8.250 nan 0.000 0.450 83 S N 1.339 116.710 115.700 -0.548 0.000 2.599 83 S HA 0.627 5.099 4.470 0.003 0.000 0.287 83 S C -1.520 172.656 174.600 -0.707 0.000 1.105 83 S CA -0.777 56.989 58.200 -0.724 0.000 0.899 83 S CB 1.457 64.022 63.200 -1.058 0.000 1.100 83 S HN 0.443 nan 8.310 nan 0.000 0.482 84 L N 2.479 123.409 121.223 -0.488 0.000 2.516 84 L HA 0.644 4.986 4.340 0.003 0.000 0.267 84 L C -1.667 175.009 176.870 -0.325 0.000 0.957 84 L CA -0.335 54.334 54.840 -0.285 0.000 0.860 84 L CB 1.489 43.433 42.059 -0.193 0.000 1.265 84 L HN 0.469 nan 8.230 nan 0.000 0.403 85 V N 5.168 124.917 119.914 -0.275 0.000 2.435 85 V HA 0.623 4.745 4.120 0.003 0.000 0.290 85 V C -0.059 175.827 176.094 -0.346 0.000 1.030 85 V CA -0.577 61.438 62.300 -0.475 0.000 0.881 85 V CB 1.749 33.119 31.823 -0.756 0.000 0.983 85 V HN 0.758 nan 8.190 nan 0.000 0.445 86 K N 2.599 122.772 120.400 -0.378 0.000 2.444 86 K HA 0.519 4.841 4.320 0.003 0.000 0.252 86 K C -1.445 174.982 176.600 -0.288 0.000 0.993 86 K CA -0.683 55.459 56.287 -0.241 0.000 0.847 86 K CB 2.257 34.695 32.500 -0.104 0.000 1.340 86 K HN 0.523 nan 8.250 nan 0.000 0.446 87 W N 0.832 122.112 121.300 -0.033 0.000 2.237 87 W HA 0.173 4.835 4.660 0.002 0.000 0.335 87 W C 1.308 177.818 176.519 -0.016 0.000 1.230 87 W CA 0.198 57.540 57.345 -0.005 0.000 1.253 87 W CB 0.826 30.316 29.460 0.050 0.000 1.129 87 W HN 0.787 nan 8.180 nan 0.000 0.590 88 E N 0.402 120.766 120.200 0.274 0.000 2.367 88 E HA 0.035 4.387 4.350 0.003 0.000 0.204 88 E C 0.733 177.436 176.600 0.171 0.000 0.840 88 E CA 0.604 57.095 56.400 0.153 0.000 1.051 88 E CB 0.422 30.168 29.700 0.077 0.000 1.051 88 E HN 0.369 nan 8.360 nan 0.000 0.509 89 S N -1.263 114.582 115.700 0.242 0.000 3.132 89 S HA 0.248 4.720 4.470 0.003 0.000 0.322 89 S C 0.932 175.650 174.600 0.196 0.000 1.124 89 S CA -0.513 57.793 58.200 0.177 0.000 0.906 89 S CB 0.744 64.024 63.200 0.133 0.000 1.349 89 S HN 0.110 nan 8.310 nan 0.000 0.686 90 E N 0.442 120.691 120.200 0.083 0.000 2.107 90 E HA -0.033 4.319 4.350 0.003 0.000 0.191 90 E C 0.341 177.047 176.600 0.177 0.000 0.982 90 E CA 0.998 57.384 56.400 -0.023 0.000 0.809 90 E CB -0.109 29.565 29.700 -0.044 0.000 0.756 90 E HN 0.528 nan 8.360 nan 0.000 0.459 91 N N 0.415 119.277 118.700 0.271 0.000 2.204 91 N HA 0.089 4.831 4.740 0.003 0.000 0.219 91 N C -0.840 174.988 175.510 0.529 0.000 1.151 91 N CA 0.132 53.377 53.050 0.325 0.000 0.867 91 N CB 1.082 39.636 38.487 0.111 0.000 1.043 91 N HN -0.001 nan 8.380 nan 0.000 0.516 92 K N 1.170 121.902 120.400 0.554 0.000 2.468 92 K HA 0.467 4.789 4.320 0.003 0.000 0.252 92 K C -1.098 175.645 176.600 0.239 0.000 0.932 92 K CA -0.655 55.856 56.287 0.372 0.000 0.794 92 K CB 1.733 34.358 32.500 0.209 0.000 1.241 92 K HN -0.029 nan 8.250 nan 0.000 0.428 93 M N 2.590 122.135 119.600 -0.093 0.000 2.572 93 M HA 0.616 5.098 4.480 0.003 0.000 0.299 93 M C -1.392 174.671 176.300 -0.395 0.000 1.205 93 M CA -0.950 54.109 55.300 -0.401 0.000 0.876 93 M CB 2.068 34.129 32.600 -0.898 0.000 1.728 93 M HN 0.349 nan 8.290 nan 0.000 0.458 94 V N 0.216 119.844 119.914 -0.477 0.000 2.876 94 V HA 0.855 4.977 4.120 0.003 0.000 0.312 94 V C -1.358 174.264 176.094 -0.786 0.000 1.085 94 V CA -0.597 61.379 62.300 -0.540 0.000 0.945 94 V CB 1.312 32.942 31.823 -0.322 0.000 1.017 94 V HN 1.185 nan 8.190 nan 0.000 0.428 95 C N 6.055 124.693 119.300 -1.104 0.000 2.396 95 C HA 0.774 5.236 4.460 0.003 0.000 0.321 95 C C -0.245 174.275 174.990 -0.783 0.000 1.233 95 C CA -0.036 58.289 59.018 -1.155 0.000 1.440 95 C CB 0.654 27.204 27.740 -1.983 0.000 2.110 95 C HN 1.197 nan 8.230 nan 0.000 0.473 96 E N 5.116 125.013 120.200 -0.506 0.000 2.214 96 E HA 0.569 4.921 4.350 0.003 0.000 0.274 96 E C -1.272 175.150 176.600 -0.297 0.000 0.977 96 E CA -0.439 55.760 56.400 -0.335 0.000 0.827 96 E CB 1.501 31.056 29.700 -0.242 0.000 1.130 96 E HN 0.822 nan 8.360 nan 0.000 0.394 97 Q N 1.489 121.165 119.800 -0.207 0.000 2.375 97 Q HA 0.417 4.759 4.340 0.003 0.000 0.271 97 Q C -1.331 174.596 176.000 -0.122 0.000 1.074 97 Q CA -0.928 54.774 55.803 -0.168 0.000 0.808 97 Q CB 2.546 31.225 28.738 -0.097 0.000 1.327 97 Q HN 0.388 nan 8.270 nan 0.000 0.441 98 K N 1.918 122.247 120.400 -0.118 0.000 2.450 98 K HA 0.396 4.718 4.320 0.003 0.000 0.257 98 K C -0.849 175.712 176.600 -0.064 0.000 0.953 98 K CA -0.441 55.796 56.287 -0.085 0.000 0.844 98 K CB 1.480 33.928 32.500 -0.085 0.000 1.103 98 K HN 0.386 nan 8.250 nan 0.000 0.429 99 L N 4.793 125.988 121.223 -0.047 0.000 2.559 99 L HA -0.074 4.268 4.340 0.003 0.000 0.274 99 L C 1.301 178.154 176.870 -0.028 0.000 1.205 99 L CA 0.098 54.918 54.840 -0.033 0.000 0.907 99 L CB 0.116 42.159 42.059 -0.026 0.000 1.153 99 L HN 0.681 nan 8.230 nan 0.000 0.490 100 L N 3.155 124.365 121.223 -0.021 0.000 2.005 100 L HA -0.082 4.260 4.340 0.003 0.000 0.207 100 L C 0.762 177.626 176.870 -0.010 0.000 1.072 100 L CA 1.538 56.369 54.840 -0.015 0.000 0.744 100 L CB -0.194 41.862 42.059 -0.005 0.000 0.895 100 L HN 0.614 nan 8.230 nan 0.000 0.433 101 K N -0.786 119.610 120.400 -0.007 0.000 2.316 101 K HA 0.571 4.893 4.320 0.003 0.000 0.251 101 K C -0.028 176.567 176.600 -0.008 0.000 0.934 101 K CA -0.114 56.170 56.287 -0.005 0.000 0.802 101 K CB 2.109 34.609 32.500 0.000 0.000 1.171 101 K HN 0.148 nan 8.250 nan 0.000 0.426 102 G N 1.563 110.357 108.800 -0.009 0.000 2.693 102 G HA2 -0.239 3.723 3.960 0.003 0.000 0.226 102 G HA3 -0.239 3.723 3.960 0.003 0.000 0.226 102 G C -1.113 173.778 174.900 -0.014 0.000 1.354 102 G CA -0.584 44.510 45.100 -0.011 0.000 0.873 102 G HN 0.611 nan 8.290 nan 0.000 0.562 103 E N -0.991 119.200 120.200 -0.016 0.000 2.321 103 E HA 0.577 4.929 4.350 0.003 0.000 0.281 103 E C 0.260 176.848 176.600 -0.020 0.000 0.910 103 E CA -0.114 56.275 56.400 -0.018 0.000 0.770 103 E CB 1.688 31.377 29.700 -0.018 0.000 1.225 103 E HN 1.239 nan 8.360 nan 0.000 0.417 104 G N 2.243 111.030 108.800 -0.022 0.000 2.815 104 G HA2 0.583 4.545 3.960 0.003 0.000 0.305 104 G HA3 0.583 4.545 3.960 0.003 0.000 0.305 104 G C -2.615 172.270 174.900 -0.025 0.000 1.277 104 G CA -0.830 44.256 45.100 -0.023 0.000 0.795 104 G HN 0.333 nan 8.290 nan 0.000 0.528 105 P HA 0.174 nan 4.420 nan 0.000 0.269 105 P C -0.476 176.808 177.300 -0.027 0.000 1.211 105 P CA -0.049 63.036 63.100 -0.026 0.000 0.781 105 P CB 0.491 32.176 31.700 -0.026 0.000 0.877 106 K N 1.447 121.830 120.400 -0.028 0.000 2.310 106 K HA 0.270 4.592 4.320 0.003 0.000 0.290 106 K C -0.099 176.483 176.600 -0.030 0.000 1.077 106 K CA -0.297 55.970 56.287 -0.034 0.000 0.922 106 K CB 0.011 32.488 32.500 -0.037 0.000 1.057 106 K HN 0.589 nan 8.250 nan 0.000 0.479 107 T N 0.297 114.833 114.554 -0.029 0.000 2.952 107 T HA 0.708 5.060 4.350 0.003 0.000 0.286 107 T C -0.318 174.365 174.700 -0.030 0.000 1.024 107 T CA -0.593 61.500 62.100 -0.010 0.000 1.029 107 T CB 1.573 70.449 68.868 0.013 0.000 1.094 107 T HN 0.645 nan 8.240 nan 0.000 0.515 108 S N -0.367 115.335 115.700 0.004 0.000 2.663 108 S HA 0.665 5.138 4.470 0.003 0.000 0.264 108 S C -1.888 172.756 174.600 0.073 0.000 1.112 108 S CA -1.163 56.996 58.200 -0.068 0.000 0.823 108 S CB 0.691 63.797 63.200 -0.157 0.000 1.111 108 S HN 1.427 nan 8.310 nan 0.000 0.476 109 W N -0.042 121.196 121.300 -0.103 0.000 3.025 109 W HA 0.758 5.420 4.660 0.003 0.000 0.343 109 W C -1.315 175.126 176.519 -0.129 0.000 1.246 109 W CA -0.364 56.923 57.345 -0.096 0.000 1.178 109 W CB 0.611 30.017 29.460 -0.091 0.000 1.463 109 W HN 1.297 nan 8.180 nan 0.000 0.578 110 T N -0.800 113.889 114.554 0.224 0.000 2.896 110 T HA 0.800 5.152 4.350 0.003 0.000 0.297 110 T C -1.598 173.230 174.700 0.213 0.000 1.108 110 T CA -0.833 61.309 62.100 0.070 0.000 1.004 110 T CB 2.457 71.315 68.868 -0.015 0.000 1.159 110 T HN 0.562 nan 8.240 nan 0.000 0.499 111 L N 0.888 122.163 121.223 0.086 0.000 2.431 111 L HA 0.659 5.001 4.340 0.003 0.000 0.266 111 L C -0.766 176.198 176.870 0.157 0.000 0.978 111 L CA -0.620 54.254 54.840 0.057 0.000 0.822 111 L CB 2.275 44.263 42.059 -0.120 0.000 1.310 111 L HN 0.886 nan 8.230 nan 0.000 0.409 112 E N 3.893 124.243 120.200 0.251 0.000 2.343 112 E HA 0.289 4.641 4.350 0.003 0.000 0.260 112 E C -1.556 175.155 176.600 0.186 0.000 0.908 112 E CA -0.473 56.092 56.400 0.276 0.000 0.814 112 E CB 2.009 31.798 29.700 0.148 0.000 1.302 112 E HN 0.482 nan 8.360 nan 0.000 0.408 113 L N 4.830 126.109 121.223 0.095 0.000 2.315 113 L HA 0.261 4.603 4.340 0.003 0.000 0.283 113 L C 0.708 177.559 176.870 -0.033 0.000 1.089 113 L CA 0.061 54.812 54.840 -0.148 0.000 0.833 113 L CB 0.828 42.543 42.059 -0.574 0.000 1.170 113 L HN 0.663 nan 8.230 nan 0.000 0.442 114 T N 1.398 115.962 114.554 0.017 0.000 2.771 114 T HA 0.150 4.502 4.350 0.003 0.000 0.290 114 T C 0.965 175.686 174.700 0.036 0.000 1.005 114 T CA -0.538 61.584 62.100 0.038 0.000 0.944 114 T CB 0.788 69.688 68.868 0.054 0.000 1.147 114 T HN 0.593 nan 8.240 nan 0.000 0.534 115 N N 0.502 119.224 118.700 0.037 0.000 2.409 115 N HA 0.008 4.750 4.740 0.003 0.000 0.174 115 N C 0.760 176.295 175.510 0.041 0.000 1.037 115 N CA 0.980 54.049 53.050 0.033 0.000 0.898 115 N CB -0.198 38.305 38.487 0.027 0.000 1.010 115 N HN 0.819 nan 8.380 nan 0.000 0.445 116 D N -0.284 120.145 120.400 0.048 0.000 2.395 116 D HA 0.207 4.849 4.640 0.003 0.000 0.250 116 D C 1.128 177.473 176.300 0.075 0.000 1.203 116 D CA 0.171 54.203 54.000 0.052 0.000 0.872 116 D CB -0.412 40.417 40.800 0.048 0.000 0.941 116 D HN 0.179 nan 8.370 nan 0.000 0.504 117 G N -0.383 108.471 108.800 0.089 0.000 2.184 117 G HA2 -0.349 3.613 3.960 0.003 0.000 0.264 117 G HA3 -0.349 3.613 3.960 0.003 0.000 0.264 117 G C 0.117 175.159 174.900 0.236 0.000 0.975 117 G CA 0.174 45.356 45.100 0.135 0.000 0.642 117 G HN 0.490 nan 8.290 nan 0.000 0.536 118 E N -0.909 119.405 120.200 0.191 0.000 2.314 118 E HA 0.633 4.985 4.350 0.003 0.000 0.262 118 E C -0.327 176.354 176.600 0.135 0.000 1.093 118 E CA -0.757 55.779 56.400 0.227 0.000 0.908 118 E CB 1.384 31.168 29.700 0.141 0.000 1.091 118 E HN 0.267 nan 8.360 nan 0.000 0.425 119 L N 2.502 123.743 121.223 0.029 0.000 2.342 119 L HA 0.418 4.760 4.340 0.003 0.000 0.276 119 L C -1.431 175.439 176.870 -0.000 0.000 0.997 119 L CA -0.080 54.620 54.840 -0.234 0.000 0.838 119 L CB 0.881 42.304 42.059 -1.059 0.000 1.224 119 L HN 0.409 nan 8.230 nan 0.000 0.416 120 I N 4.275 124.868 120.570 0.039 0.000 2.353 120 I HA 0.436 4.608 4.170 0.003 0.000 0.293 120 I C -0.073 176.101 176.117 0.095 0.000 0.992 120 I CA -0.352 60.999 61.300 0.085 0.000 1.268 120 I CB 1.540 39.581 38.000 0.068 0.000 1.387 120 I HN 0.623 nan 8.210 nan 0.000 0.478 121 E N 5.154 125.435 120.200 0.134 0.000 2.222 121 E HA 0.483 4.835 4.350 0.003 0.000 0.267 121 E C -1.102 175.563 176.600 0.108 0.000 0.884 121 E CA -0.565 55.909 56.400 0.123 0.000 0.764 121 E CB 1.954 31.748 29.700 0.157 0.000 1.169 121 E HN 0.692 nan 8.360 nan 0.000 0.413 122 T N 1.600 116.223 114.554 0.116 0.000 2.908 122 T HA 0.699 5.051 4.350 0.003 0.000 0.290 122 T C -0.242 174.546 174.700 0.147 0.000 1.034 122 T CA -0.814 61.349 62.100 0.105 0.000 1.010 122 T CB 1.182 70.095 68.868 0.075 0.000 1.068 122 T HN 0.451 nan 8.240 nan 0.000 0.481 123 M N 2.005 121.684 119.600 0.132 0.000 2.386 123 M HA 0.471 4.953 4.480 0.003 0.000 0.293 123 M C -1.080 175.283 176.300 0.104 0.000 1.120 123 M CA -0.601 54.791 55.300 0.154 0.000 0.909 123 M CB 3.021 35.721 32.600 0.167 0.000 1.661 123 M HN 0.729 nan 8.290 nan 0.000 0.452 124 T N 1.797 116.400 114.554 0.081 0.000 2.841 124 T HA 0.751 5.103 4.350 0.003 0.000 0.285 124 T C -0.943 173.772 174.700 0.025 0.000 0.991 124 T CA -0.732 61.392 62.100 0.039 0.000 0.966 124 T CB 1.646 70.522 68.868 0.014 0.000 0.962 124 T HN 0.686 nan 8.240 nan 0.000 0.438 125 A N 3.506 126.332 122.820 0.011 0.000 2.323 125 A HA 0.672 4.995 4.320 0.003 0.000 0.305 125 A C 0.342 177.918 177.584 -0.013 0.000 1.275 125 A CA -0.536 51.498 52.037 -0.005 0.000 0.804 125 A CB 0.117 19.109 19.000 -0.014 0.000 1.152 125 A HN 0.846 nan 8.150 nan 0.000 0.487 126 D N 1.457 121.847 120.400 -0.017 0.000 3.771 126 D HA -0.237 4.405 4.640 0.003 0.000 0.145 126 D C 0.516 176.807 176.300 -0.015 0.000 0.892 126 D CA 2.234 56.223 54.000 -0.019 0.000 1.080 126 D CB -0.542 40.246 40.800 -0.020 0.000 0.498 126 D HN 0.583 nan 8.370 nan 0.000 0.499 127 D N 0.270 120.661 120.400 -0.014 0.000 2.178 127 D HA 0.022 4.664 4.640 0.003 0.000 0.202 127 D C 0.570 176.866 176.300 -0.007 0.000 0.974 127 D CA 0.497 54.490 54.000 -0.011 0.000 0.841 127 D CB 0.043 40.836 40.800 -0.012 0.000 0.953 127 D HN 0.082 nan 8.370 nan 0.000 0.478 128 V N 0.967 120.877 119.914 -0.007 0.000 2.649 128 V HA 0.242 4.364 4.120 0.003 0.000 0.292 128 V C 0.217 176.317 176.094 0.010 0.000 1.055 128 V CA -0.392 61.907 62.300 -0.002 0.000 1.023 128 V CB 1.899 33.717 31.823 -0.010 0.000 0.992 128 V HN -0.186 nan 8.190 nan 0.000 0.480 129 V N 4.003 123.929 119.914 0.019 0.000 2.577 129 V HA 0.358 4.480 4.120 0.003 0.000 0.303 129 V C -0.299 175.825 176.094 0.050 0.000 1.042 129 V CA -0.593 61.727 62.300 0.033 0.000 0.872 129 V CB 1.749 33.587 31.823 0.026 0.000 0.998 129 V HN 1.035 nan 8.190 nan 0.000 0.423 130 C N 4.512 123.858 119.300 0.077 0.000 2.329 130 C HA 0.806 5.268 4.460 0.003 0.000 0.329 130 C C 0.506 175.545 174.990 0.082 0.000 1.275 130 C CA 0.105 59.186 59.018 0.104 0.000 1.726 130 C CB 0.408 28.265 27.740 0.196 0.000 2.291 130 C HN 0.953 nan 8.230 nan 0.000 0.514 131 T N 5.821 120.409 114.554 0.056 0.000 2.824 131 T HA 0.531 4.883 4.350 0.003 0.000 0.280 131 T C -0.752 173.943 174.700 -0.008 0.000 0.995 131 T CA -0.449 61.671 62.100 0.033 0.000 1.009 131 T CB 1.047 69.930 68.868 0.025 0.000 0.955 131 T HN 0.779 nan 8.240 nan 0.000 0.452 132 K N 1.423 121.807 120.400 -0.027 0.000 2.469 132 K HA 0.740 5.062 4.320 0.003 0.000 0.254 132 K C -1.521 174.993 176.600 -0.142 0.000 0.939 132 K CA -0.974 55.227 56.287 -0.143 0.000 0.812 132 K CB 2.612 34.980 32.500 -0.220 0.000 1.301 132 K HN 0.279 nan 8.250 nan 0.000 0.433 133 V N 2.565 122.320 119.914 -0.265 0.000 2.483 133 V HA 0.401 4.523 4.120 0.003 0.000 0.297 133 V C -1.311 174.665 176.094 -0.196 0.000 1.027 133 V CA -0.950 61.276 62.300 -0.124 0.000 0.855 133 V CB 0.619 32.416 31.823 -0.042 0.000 0.995 133 V HN 0.619 nan 8.190 nan 0.000 0.424 134 Y N 3.114 123.441 120.300 0.045 0.000 2.567 134 Y HA 0.822 5.374 4.550 0.003 0.000 0.333 134 Y C 0.326 176.427 175.900 0.335 0.000 1.106 134 Y CA -0.907 57.294 58.100 0.168 0.000 1.157 134 Y CB 2.159 40.715 38.460 0.160 0.000 1.277 134 Y HN 0.571 nan 8.280 nan 0.000 0.490 135 V N -1.279 118.982 119.914 0.579 0.000 3.102 135 V HA 0.675 4.797 4.120 0.003 0.000 0.312 135 V C -0.378 175.861 176.094 0.242 0.000 1.135 135 V CA -1.557 61.025 62.300 0.470 0.000 1.022 135 V CB 1.919 33.867 31.823 0.207 0.000 1.056 135 V HN 0.792 nan 8.190 nan 0.000 0.436 136 R N 0.524 120.900 120.500 -0.207 0.000 2.668 136 R HA 0.673 5.015 4.340 0.003 0.000 0.268 136 R C -0.187 175.957 176.300 -0.260 0.000 1.232 136 R CA 0.325 56.069 56.100 -0.593 0.000 1.166 136 R CB 0.665 30.559 30.300 -0.677 0.000 1.179 136 R HN 1.081 nan 8.270 nan 0.000 0.606 137 E N 0.000 120.038 120.200 -0.269 0.000 2.725 137 E HA 0.000 4.352 4.350 0.003 0.000 0.291 137 E CA 0.000 56.316 56.400 -0.141 0.000 0.976 137 E CB 0.000 29.654 29.700 -0.077 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440