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 2cbs_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT RELTNDGELI LTMTADDVVC TRVYVRE 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 0.000 177.395 177.300 0.159 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.691 31.700 -0.014 0.000 0.726 2 N N 0.511 119.278 118.700 0.112 0.000 2.476 2 N HA 0.327 5.065 4.740 -0.003 0.000 0.257 2 N C 0.134 175.800 175.510 0.260 0.000 0.970 2 N CA -0.519 52.653 53.050 0.205 0.000 0.938 2 N CB 0.480 39.036 38.487 0.115 0.000 1.144 2 N HN -0.153 nan 8.380 nan 0.000 0.500 3 F N 0.730 120.854 119.950 0.290 0.000 2.710 3 F HA 0.212 4.737 4.527 -0.004 0.000 0.298 3 F C 1.206 177.281 175.800 0.458 0.000 1.137 3 F CA -0.026 58.212 58.000 0.397 0.000 1.444 3 F CB -0.240 39.020 39.000 0.434 0.000 1.111 3 F HN 0.300 nan 8.300 nan 0.000 0.580 4 S N 0.441 116.398 115.700 0.429 0.000 2.573 4 S HA 0.396 4.864 4.470 -0.003 0.000 0.297 4 S C 0.636 175.397 174.600 0.269 0.000 1.280 4 S CA 0.639 59.015 58.200 0.293 0.000 1.061 4 S CB 0.003 63.283 63.200 0.133 0.000 0.812 4 S HN 0.621 nan 8.310 nan 0.000 0.500 5 G N 2.833 111.762 108.800 0.215 0.000 2.368 5 G HA2 0.080 4.038 3.960 -0.003 0.000 0.302 5 G HA3 0.080 4.038 3.960 -0.003 0.000 0.302 5 G C -1.964 172.909 174.900 -0.046 0.000 1.329 5 G CA -1.063 44.005 45.100 -0.054 0.000 0.935 5 G HN 0.549 nan 8.290 nan 0.000 0.590 6 N N 0.029 118.588 118.700 -0.235 0.000 2.424 6 N HA 0.559 5.297 4.740 -0.003 0.000 0.271 6 N C -1.248 174.141 175.510 -0.202 0.000 0.985 6 N CA -0.062 52.944 53.050 -0.072 0.000 0.921 6 N CB 1.248 39.709 38.487 -0.043 0.000 1.149 6 N HN 0.455 nan 8.380 nan 0.000 0.492 7 W N 1.758 123.085 121.300 0.045 0.000 2.689 7 W HA 0.434 5.092 4.660 -0.002 0.000 0.340 7 W C 0.433 177.051 176.519 0.165 0.000 1.060 7 W CA -0.854 56.550 57.345 0.098 0.000 1.218 7 W CB 1.285 30.782 29.460 0.061 0.000 1.410 7 W HN 0.272 nan 8.180 nan 0.000 0.528 8 K N 2.444 123.087 120.400 0.405 0.000 2.318 8 K HA 0.740 5.058 4.320 -0.003 0.000 0.249 8 K C -1.066 175.671 176.600 0.228 0.000 0.942 8 K CA -0.868 55.578 56.287 0.265 0.000 0.808 8 K CB 2.620 35.194 32.500 0.123 0.000 1.189 8 K HN 0.660 nan 8.250 nan 0.000 0.428 9 I N 4.039 124.620 120.570 0.017 0.000 2.519 9 I HA 0.113 4.281 4.170 -0.003 0.000 0.287 9 I C 0.678 176.696 176.117 -0.166 0.000 1.047 9 I CA -0.589 60.518 61.300 -0.323 0.000 1.381 9 I CB 0.716 38.439 38.000 -0.462 0.000 1.417 9 I HN 0.897 nan 8.210 nan 0.000 0.540 10 I N 3.580 124.043 120.570 -0.178 0.000 4.403 10 I HA 0.431 4.599 4.170 -0.003 0.000 0.331 10 I C 0.264 176.324 176.117 -0.095 0.000 1.327 10 I CA -0.346 60.902 61.300 -0.086 0.000 1.175 10 I CB 0.311 38.295 38.000 -0.026 0.000 1.165 10 I HN 0.516 nan 8.210 nan 0.000 0.413 11 R N 1.053 121.464 120.500 -0.149 0.000 2.579 11 R HA 0.569 4.907 4.340 -0.003 0.000 0.260 11 R C -1.818 174.397 176.300 -0.142 0.000 1.103 11 R CA -0.242 55.792 56.100 -0.109 0.000 0.942 11 R CB 2.123 32.386 30.300 -0.061 0.000 1.251 11 R HN 0.134 nan 8.270 nan 0.000 0.450 12 S N 2.359 118.001 115.700 -0.097 0.000 2.548 12 S HA 0.519 4.987 4.470 -0.003 0.000 0.276 12 S C -1.637 172.956 174.600 -0.012 0.000 1.129 12 S CA -0.553 57.600 58.200 -0.079 0.000 0.931 12 S CB 1.636 64.761 63.200 -0.125 0.000 1.068 12 S HN 0.641 nan 8.310 nan 0.000 0.480 13 E N 2.188 122.404 120.200 0.028 0.000 2.343 13 E HA 0.355 4.703 4.350 -0.003 0.000 0.278 13 E C -0.703 175.949 176.600 0.087 0.000 0.910 13 E CA -0.735 55.695 56.400 0.051 0.000 0.757 13 E CB 1.567 31.286 29.700 0.032 0.000 1.218 13 E HN 0.729 nan 8.360 nan 0.000 0.435 14 N N 0.665 119.416 118.700 0.085 0.000 2.800 14 N HA -0.226 4.512 4.740 -0.003 0.000 0.250 14 N C 0.079 175.654 175.510 0.109 0.000 1.078 14 N CA 0.579 53.675 53.050 0.076 0.000 0.804 14 N CB -1.198 37.321 38.487 0.053 0.000 1.135 14 N HN 0.558 nan 8.380 nan 0.000 0.565 15 F N 1.170 121.120 119.950 -0.000 0.000 2.113 15 F HA 0.029 4.555 4.527 -0.003 0.000 0.297 15 F C 2.227 178.028 175.800 0.001 0.000 1.103 15 F CA 2.163 60.164 58.000 0.001 0.000 1.248 15 F CB -0.177 38.822 39.000 -0.002 0.000 0.999 15 F HN 0.305 nan 8.300 nan 0.000 0.475 16 E N -0.212 119.983 120.200 -0.008 0.000 2.106 16 E HA -0.274 4.074 4.350 -0.003 0.000 0.192 16 E C 2.059 178.583 176.600 -0.126 0.000 0.984 16 E CA 1.230 57.568 56.400 -0.105 0.000 0.806 16 E CB -0.155 29.547 29.700 0.004 0.000 0.750 16 E HN 0.387 nan 8.360 nan 0.000 0.458 17 E N 0.428 120.587 120.200 -0.069 0.000 2.153 17 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 17 E C 1.903 178.449 176.600 -0.091 0.000 0.988 17 E CA 0.570 56.935 56.400 -0.058 0.000 0.811 17 E CB -0.234 29.453 29.700 -0.022 0.000 0.746 17 E HN 0.264 nan 8.360 nan 0.000 0.466 18 L N 0.007 121.150 121.223 -0.132 0.000 2.017 18 L HA -0.069 4.269 4.340 -0.003 0.000 0.208 18 L C 2.076 178.830 176.870 -0.193 0.000 1.073 18 L CA 1.633 56.384 54.840 -0.148 0.000 0.745 18 L CB -0.442 41.516 42.059 -0.167 0.000 0.894 18 L HN 0.244 nan 8.230 nan 0.000 0.432 19 L N -0.572 120.469 121.223 -0.303 0.000 2.141 19 L HA -0.211 4.127 4.340 -0.003 0.000 0.209 19 L C 2.603 179.386 176.870 -0.146 0.000 1.094 19 L CA 1.372 56.059 54.840 -0.255 0.000 0.763 19 L CB -0.637 41.222 42.059 -0.333 0.000 0.908 19 L HN 0.350 nan 8.230 nan 0.000 0.437 20 K N 0.247 120.574 120.400 -0.123 0.000 2.026 20 K HA -0.186 4.132 4.320 -0.003 0.000 0.208 20 K C 2.060 178.622 176.600 -0.062 0.000 1.048 20 K CA 1.415 57.656 56.287 -0.077 0.000 0.929 20 K CB -0.111 32.352 32.500 -0.061 0.000 0.713 20 K HN 0.125 nan 8.250 nan 0.000 0.439 21 V N 1.422 121.297 119.914 -0.064 0.000 2.759 21 V HA -0.116 4.002 4.120 -0.003 0.000 0.256 21 V C 1.634 177.698 176.094 -0.049 0.000 1.080 21 V CA 1.298 63.569 62.300 -0.049 0.000 1.101 21 V CB -0.181 31.616 31.823 -0.043 0.000 0.698 21 V HN 0.316 nan 8.190 nan 0.000 0.477 22 L N 0.502 121.688 121.223 -0.062 0.000 2.599 22 L HA 0.337 4.675 4.340 -0.003 0.000 0.230 22 L C 1.697 178.539 176.870 -0.046 0.000 1.141 22 L CA 0.806 55.613 54.840 -0.054 0.000 0.877 22 L CB -0.497 41.522 42.059 -0.066 0.000 1.009 22 L HN 0.527 nan 8.230 nan 0.000 0.447 23 G N 0.351 109.124 108.800 -0.045 0.000 2.137 23 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.237 23 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.237 23 G C 0.133 175.012 174.900 -0.035 0.000 1.002 23 G CA -0.004 45.075 45.100 -0.036 0.000 0.702 23 G HN 0.101 nan 8.290 nan 0.000 0.515 24 V N 1.438 121.324 119.914 -0.045 0.000 2.530 24 V HA 0.363 4.481 4.120 -0.003 0.000 0.282 24 V C 0.975 177.049 176.094 -0.033 0.000 1.048 24 V CA -0.259 62.017 62.300 -0.041 0.000 0.997 24 V CB 0.863 32.652 31.823 -0.056 0.000 0.987 24 V HN 0.738 nan 8.190 nan 0.000 0.477 25 N N 4.179 122.865 118.700 -0.023 0.000 2.453 25 N HA 0.097 4.835 4.740 -0.003 0.000 0.253 25 N C 1.054 176.554 175.510 -0.016 0.000 1.252 25 N CA 0.064 53.103 53.050 -0.017 0.000 0.917 25 N CB 0.853 39.333 38.487 -0.011 0.000 1.117 25 N HN 0.418 nan 8.380 nan 0.000 0.442 26 V N -1.187 118.719 119.914 -0.013 0.000 2.278 26 V HA -0.370 3.748 4.120 -0.003 0.000 0.251 26 V C 2.004 178.096 176.094 -0.003 0.000 1.062 26 V CA 1.964 64.258 62.300 -0.010 0.000 1.038 26 V CB -1.084 30.735 31.823 -0.007 0.000 0.646 26 V HN 0.661 nan 8.190 nan 0.000 0.447 27 M N 0.183 119.782 119.600 -0.001 0.000 2.080 27 M HA -0.038 4.440 4.480 -0.003 0.000 0.260 27 M C 2.136 178.440 176.300 0.007 0.000 1.068 27 M CA 1.973 57.275 55.300 0.004 0.000 1.109 27 M CB -0.979 31.623 32.600 0.003 0.000 1.342 27 M HN 0.289 nan 8.290 nan 0.000 0.405 28 L N -1.210 120.015 121.223 0.003 0.000 2.093 28 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 28 L C 2.578 179.454 176.870 0.010 0.000 1.085 28 L CA 1.084 55.928 54.840 0.007 0.000 0.755 28 L CB -0.504 41.556 42.059 0.001 0.000 0.904 28 L HN 0.287 nan 8.230 nan 0.000 0.435 29 R N -0.125 120.373 120.500 -0.002 0.000 2.096 29 R HA -0.140 4.198 4.340 -0.003 0.000 0.235 29 R C 2.304 178.621 176.300 0.029 0.000 1.127 29 R CA 0.928 57.024 56.100 -0.007 0.000 0.968 29 R CB -0.142 30.139 30.300 -0.032 0.000 0.861 29 R HN 0.250 nan 8.270 nan 0.000 0.440 30 K N 0.856 121.272 120.400 0.026 0.000 2.032 30 K HA -0.123 4.195 4.320 -0.003 0.000 0.209 30 K C 2.111 178.740 176.600 0.049 0.000 1.048 30 K CA 1.319 57.628 56.287 0.036 0.000 0.927 30 K CB -0.432 32.082 32.500 0.024 0.000 0.712 30 K HN 0.252 nan 8.250 nan 0.000 0.441 31 I N 1.018 121.613 120.570 0.042 0.000 2.226 31 I HA -0.271 3.897 4.170 -0.003 0.000 0.245 31 I C 2.496 178.655 176.117 0.069 0.000 1.100 31 I CA 1.252 62.578 61.300 0.045 0.000 1.374 31 I CB -0.451 37.570 38.000 0.035 0.000 1.057 31 I HN 0.061 nan 8.210 nan 0.000 0.413 32 A N 0.540 123.417 122.820 0.093 0.000 1.873 32 A HA -0.130 4.188 4.320 -0.003 0.000 0.215 32 A C 2.438 180.173 177.584 0.252 0.000 1.186 32 A CA 1.632 53.767 52.037 0.164 0.000 0.616 32 A CB -0.957 18.146 19.000 0.171 0.000 0.823 32 A HN 0.224 nan 8.150 nan 0.000 0.442 33 V N 0.017 120.084 119.914 0.255 0.000 2.332 33 V HA -0.271 3.847 4.120 -0.003 0.000 0.248 33 V C 3.057 179.218 176.094 0.112 0.000 1.055 33 V CA 1.997 64.466 62.300 0.281 0.000 1.038 33 V CB -1.327 30.623 31.823 0.212 0.000 0.651 33 V HN 0.623 nan 8.190 nan 0.000 0.450 34 A N 0.067 122.932 122.820 0.075 0.000 1.877 34 A HA -0.141 4.177 4.320 -0.003 0.000 0.216 34 A C 2.422 180.013 177.584 0.011 0.000 1.186 34 A CA 2.283 54.341 52.037 0.034 0.000 0.620 34 A CB -0.875 18.143 19.000 0.031 0.000 0.822 34 A HN 0.582 nan 8.150 nan 0.000 0.443 35 A N -0.398 122.434 122.820 0.020 0.000 1.930 35 A HA 0.246 4.564 4.320 -0.003 0.000 0.217 35 A C 2.394 179.954 177.584 -0.040 0.000 1.175 35 A CA 1.783 53.821 52.037 0.001 0.000 0.627 35 A CB -0.879 18.133 19.000 0.019 0.000 0.815 35 A HN 1.111 nan 8.150 nan 0.000 0.443 36 A N 0.368 123.140 122.820 -0.080 0.000 2.172 36 A HA 0.017 4.335 4.320 -0.003 0.000 0.216 36 A C 2.229 179.661 177.584 -0.253 0.000 1.154 36 A CA 1.727 53.618 52.037 -0.243 0.000 0.701 36 A CB -0.751 17.887 19.000 -0.604 0.000 0.789 36 A HN 0.927 nan 8.150 nan 0.000 0.465 37 S N -0.095 115.511 115.700 -0.155 0.000 2.561 37 S HA -0.011 4.457 4.470 -0.003 0.000 0.225 37 S C 0.840 175.383 174.600 -0.094 0.000 0.977 37 S CA 0.650 58.772 58.200 -0.130 0.000 0.926 37 S CB -0.327 62.828 63.200 -0.076 0.000 0.769 37 S HN 0.726 nan 8.310 nan 0.000 0.533 38 K N 1.365 121.723 120.400 -0.069 0.000 3.206 38 K HA 0.429 4.747 4.320 -0.003 0.000 0.180 38 K C -3.000 173.591 176.600 -0.014 0.000 1.088 38 K CA -1.487 54.779 56.287 -0.035 0.000 0.872 38 K CB 0.631 33.119 32.500 -0.020 0.000 0.976 38 K HN 0.178 nan 8.250 nan 0.000 0.564 39 P HA 0.234 nan 4.420 nan 0.000 0.276 39 P C -0.896 176.452 177.300 0.079 0.000 1.244 39 P CA -0.455 62.665 63.100 0.034 0.000 0.801 39 P CB 1.538 33.271 31.700 0.054 0.000 1.006 40 A N 1.805 124.668 122.820 0.072 0.000 2.311 40 A HA 0.553 4.871 4.320 -0.003 0.000 0.306 40 A C -0.704 176.931 177.584 0.085 0.000 1.189 40 A CA -0.617 51.472 52.037 0.087 0.000 0.791 40 A CB 0.804 19.839 19.000 0.057 0.000 1.172 40 A HN 0.295 nan 8.150 nan 0.000 0.481 41 V N 2.424 122.416 119.914 0.129 0.000 2.495 41 V HA 0.503 4.621 4.120 -0.003 0.000 0.298 41 V C -0.020 176.166 176.094 0.154 0.000 1.031 41 V CA -0.484 61.865 62.300 0.082 0.000 0.871 41 V CB 1.585 33.401 31.823 -0.013 0.000 0.988 41 V HN 0.951 nan 8.190 nan 0.000 0.432 42 E N 4.602 124.853 120.200 0.084 0.000 2.199 42 E HA 0.675 5.023 4.350 -0.003 0.000 0.265 42 E C -1.623 175.035 176.600 0.096 0.000 0.882 42 E CA -0.589 55.891 56.400 0.133 0.000 0.759 42 E CB 1.769 31.541 29.700 0.119 0.000 1.148 42 E HN 0.657 nan 8.360 nan 0.000 0.412 43 I N 3.934 124.637 120.570 0.221 0.000 2.498 43 I HA 0.384 4.552 4.170 -0.003 0.000 0.290 43 I C -0.583 175.670 176.117 0.226 0.000 1.032 43 I CA -0.999 60.422 61.300 0.202 0.000 1.073 43 I CB 1.828 40.007 38.000 0.298 0.000 1.251 43 I HN 0.223 nan 8.210 nan 0.000 0.426 44 K N 6.185 126.704 120.400 0.199 0.000 2.413 44 K HA 0.417 4.735 4.320 -0.003 0.000 0.257 44 K C -1.112 175.453 176.600 -0.059 0.000 0.946 44 K CA -0.509 55.849 56.287 0.119 0.000 0.823 44 K CB 2.613 35.212 32.500 0.165 0.000 1.109 44 K HN 0.622 nan 8.250 nan 0.000 0.427 45 Q N 2.185 121.889 119.800 -0.159 0.000 2.356 45 Q HA 0.340 4.678 4.340 -0.003 0.000 0.270 45 Q C -1.428 174.408 176.000 -0.273 0.000 1.058 45 Q CA -0.588 54.939 55.803 -0.460 0.000 0.802 45 Q CB 1.877 30.222 28.738 -0.656 0.000 1.303 45 Q HN 0.427 nan 8.270 nan 0.000 0.444 46 E N 3.226 123.251 120.200 -0.292 0.000 2.373 46 E HA 0.477 4.825 4.350 -0.003 0.000 0.251 46 E C 0.028 176.557 176.600 -0.119 0.000 0.923 46 E CA 0.479 56.791 56.400 -0.147 0.000 0.798 46 E CB 0.822 30.460 29.700 -0.104 0.000 1.303 46 E HN 0.913 nan 8.360 nan 0.000 0.412 47 G N 4.697 113.464 108.800 -0.055 0.000 2.591 47 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.298 47 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.298 47 G C 0.539 175.506 174.900 0.112 0.000 1.195 47 G CA 0.355 45.475 45.100 0.032 0.000 0.989 47 G HN 0.565 nan 8.290 nan 0.000 0.551 48 D N 1.407 121.911 120.400 0.174 0.000 2.339 48 D HA 0.273 4.911 4.640 -0.003 0.000 0.217 48 D C 0.942 177.356 176.300 0.190 0.000 1.050 48 D CA 0.901 55.092 54.000 0.317 0.000 0.856 48 D CB 0.090 41.068 40.800 0.296 0.000 0.922 48 D HN 0.330 nan 8.370 nan 0.000 0.518 49 T N 0.811 115.350 114.554 -0.024 0.000 2.743 49 T HA 0.359 4.707 4.350 -0.003 0.000 0.293 49 T C -0.245 174.245 174.700 -0.351 0.000 0.945 49 T CA -0.220 61.806 62.100 -0.123 0.000 1.030 49 T CB 0.505 69.310 68.868 -0.106 0.000 0.912 49 T HN -0.193 nan 8.240 nan 0.000 0.483 50 F N 2.302 121.904 119.950 -0.579 0.000 2.546 50 F HA 0.539 5.064 4.527 -0.002 0.000 0.320 50 F C -0.482 175.013 175.800 -0.509 0.000 1.076 50 F CA -1.305 56.290 58.000 -0.675 0.000 0.928 50 F CB 1.650 39.887 39.000 -1.272 0.000 1.189 50 F HN 0.501 nan 8.300 nan 0.000 0.465 51 Y N 4.257 124.443 120.300 -0.189 0.000 2.329 51 Y HA 0.729 5.278 4.550 -0.003 0.000 0.328 51 Y C -1.586 174.297 175.900 -0.028 0.000 0.992 51 Y CA -1.383 56.650 58.100 -0.112 0.000 1.151 51 Y CB 0.936 39.347 38.460 -0.082 0.000 1.150 51 Y HN 0.474 nan 8.280 nan 0.000 0.450 52 I N 7.223 127.451 120.570 -0.570 0.000 2.439 52 I HA 0.367 4.535 4.170 -0.003 0.000 0.285 52 I C -0.952 174.812 176.117 -0.589 0.000 1.021 52 I CA -0.896 60.117 61.300 -0.477 0.000 1.091 52 I CB 1.850 39.715 38.000 -0.224 0.000 1.242 52 I HN 0.511 nan 8.210 nan 0.000 0.439 53 K N 5.122 125.185 120.400 -0.561 0.000 2.307 53 K HA 0.560 4.878 4.320 -0.003 0.000 0.263 53 K C -1.051 175.453 176.600 -0.159 0.000 0.973 53 K CA -0.255 55.833 56.287 -0.332 0.000 0.846 53 K CB 1.442 33.809 32.500 -0.222 0.000 1.100 53 K HN 0.518 nan 8.250 nan 0.000 0.438 54 T N 2.385 116.868 114.554 -0.118 0.000 2.833 54 T HA 0.284 4.632 4.350 -0.003 0.000 0.297 54 T C -0.970 173.711 174.700 -0.032 0.000 1.015 54 T CA -0.570 61.485 62.100 -0.074 0.000 0.963 54 T CB 1.347 70.154 68.868 -0.102 0.000 0.955 54 T HN 0.422 nan 8.240 nan 0.000 0.449 55 S N 2.615 118.313 115.700 -0.005 0.000 2.472 55 S HA 0.857 5.325 4.470 -0.003 0.000 0.303 55 S C 0.287 174.893 174.600 0.010 0.000 1.099 55 S CA -0.880 57.325 58.200 0.008 0.000 1.077 55 S CB 1.624 64.836 63.200 0.020 0.000 1.031 55 S HN 0.898 nan 8.310 nan 0.000 0.487 56 T N -2.167 112.392 114.554 0.009 0.000 2.812 56 T HA 0.450 4.798 4.350 -0.003 0.000 0.294 56 T C 1.226 175.933 174.700 0.012 0.000 1.159 56 T CA -0.300 61.804 62.100 0.006 0.000 1.008 56 T CB 0.799 69.667 68.868 -0.000 0.000 1.289 56 T HN 0.476 nan 8.240 nan 0.000 0.514 57 T N -0.940 113.621 114.554 0.011 0.000 2.915 57 T HA -0.088 4.260 4.350 -0.003 0.000 0.269 57 T C 1.860 176.571 174.700 0.017 0.000 1.071 57 T CA 1.572 63.680 62.100 0.014 0.000 1.132 57 T CB -0.812 68.064 68.868 0.012 0.000 0.878 57 T HN 1.047 nan 8.240 nan 0.000 0.479 58 V N -2.191 117.735 119.914 0.020 0.000 3.644 58 V HA 0.540 4.658 4.120 -0.003 0.000 0.267 58 V C 0.617 176.726 176.094 0.025 0.000 1.277 58 V CA -0.450 61.864 62.300 0.024 0.000 1.096 58 V CB -0.876 30.965 31.823 0.030 0.000 0.828 58 V HN 0.494 nan 8.190 nan 0.000 0.446 59 R N -0.679 119.835 120.500 0.024 0.000 2.644 59 R HA 0.545 4.883 4.340 -0.003 0.000 0.257 59 R C -1.662 174.649 176.300 0.018 0.000 1.082 59 R CA -0.032 56.082 56.100 0.023 0.000 0.927 59 R CB 2.010 32.328 30.300 0.030 0.000 1.258 59 R HN 0.245 nan 8.270 nan 0.000 0.459 60 T N 2.491 117.055 114.554 0.018 0.000 2.881 60 T HA 0.457 4.805 4.350 -0.003 0.000 0.290 60 T C -0.969 173.738 174.700 0.011 0.000 1.000 60 T CA -0.599 61.509 62.100 0.012 0.000 0.978 60 T CB 1.662 70.542 68.868 0.020 0.000 0.997 60 T HN 0.635 nan 8.240 nan 0.000 0.443 61 T N 0.704 115.254 114.554 -0.007 0.000 2.863 61 T HA 0.744 5.092 4.350 -0.003 0.000 0.285 61 T C -0.903 173.778 174.700 -0.033 0.000 1.009 61 T CA -0.958 61.137 62.100 -0.008 0.000 0.989 61 T CB 1.994 70.850 68.868 -0.019 0.000 1.004 61 T HN 0.501 nan 8.240 nan 0.000 0.455 62 E N 1.935 122.134 120.200 -0.002 0.000 2.241 62 E HA 0.555 4.903 4.350 -0.003 0.000 0.263 62 E C -0.629 175.991 176.600 0.032 0.000 0.882 62 E CA -0.841 55.543 56.400 -0.026 0.000 0.769 62 E CB 2.141 31.897 29.700 0.094 0.000 1.185 62 E HN 0.815 nan 8.360 nan 0.000 0.415 63 I N 0.035 120.597 120.570 -0.013 0.000 2.569 63 I HA 0.601 4.769 4.170 -0.003 0.000 0.296 63 I C -0.893 175.280 176.117 0.093 0.000 1.028 63 I CA -0.908 60.465 61.300 0.120 0.000 1.082 63 I CB 2.032 40.172 38.000 0.232 0.000 1.264 63 I HN 0.218 nan 8.210 nan 0.000 0.429 64 N N 5.626 124.392 118.700 0.110 0.000 2.346 64 N HA 0.658 5.396 4.740 -0.003 0.000 0.289 64 N C -1.467 173.978 175.510 -0.109 0.000 1.027 64 N CA -0.198 52.863 53.050 0.018 0.000 0.864 64 N CB 2.519 41.058 38.487 0.087 0.000 1.370 64 N HN 0.721 nan 8.380 nan 0.000 0.481 65 F N -0.832 118.943 119.950 -0.291 0.000 2.713 65 F HA 0.576 5.101 4.527 -0.002 0.000 0.311 65 F C -1.368 174.312 175.800 -0.200 0.000 1.141 65 F CA -1.099 56.593 58.000 -0.513 0.000 0.939 65 F CB 1.329 39.467 39.000 -1.438 0.000 1.325 65 F HN -0.016 nan 8.300 nan 0.000 0.453 66 K N 2.143 122.603 120.400 0.101 0.000 2.292 66 K HA 0.619 4.937 4.320 -0.003 0.000 0.257 66 K C -1.186 175.551 176.600 0.228 0.000 0.940 66 K CA -1.160 55.200 56.287 0.123 0.000 0.811 66 K CB 2.654 35.203 32.500 0.081 0.000 1.120 66 K HN 0.580 nan 8.250 nan 0.000 0.428 67 V N 2.132 122.171 119.914 0.207 0.000 2.673 67 V HA 0.063 4.181 4.120 -0.003 0.000 0.303 67 V C 1.431 177.546 176.094 0.035 0.000 1.046 67 V CA 1.596 63.913 62.300 0.028 0.000 1.126 67 V CB 0.494 32.184 31.823 -0.221 0.000 0.934 67 V HN 1.173 nan 8.190 nan 0.000 0.487 68 G N 3.742 112.532 108.800 -0.017 0.000 2.199 68 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.254 68 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.254 68 G C 0.001 174.928 174.900 0.045 0.000 0.982 68 G CA 0.202 45.311 45.100 0.016 0.000 0.632 68 G HN 0.693 nan 8.290 nan 0.000 0.529 69 E N 0.656 120.906 120.200 0.084 0.000 2.176 69 E HA 0.402 4.750 4.350 -0.003 0.000 0.267 69 E C -0.133 176.577 176.600 0.184 0.000 0.893 69 E CA -0.661 55.805 56.400 0.110 0.000 0.761 69 E CB 1.659 31.426 29.700 0.111 0.000 1.133 69 E HN 0.408 nan 8.360 nan 0.000 0.409 70 E N 3.843 124.121 120.200 0.129 0.000 2.415 70 E HA 0.096 4.444 4.350 -0.003 0.000 0.263 70 E C -1.017 175.727 176.600 0.240 0.000 0.995 70 E CA 0.042 56.514 56.400 0.120 0.000 0.915 70 E CB 0.356 30.069 29.700 0.022 0.000 0.951 70 E HN 0.317 nan 8.360 nan 0.000 0.449 71 F N 1.076 121.021 119.950 -0.009 0.000 2.692 71 F HA 0.550 5.076 4.527 -0.003 0.000 0.320 71 F C -0.999 174.809 175.800 0.013 0.000 1.123 71 F CA -1.403 56.614 58.000 0.028 0.000 0.961 71 F CB 1.057 40.109 39.000 0.086 0.000 1.383 71 F HN 0.355 nan 8.300 nan 0.000 0.483 72 E N 0.563 120.798 120.200 0.058 0.000 2.183 72 E HA 0.486 4.834 4.350 -0.003 0.000 0.271 72 E C -1.126 175.490 176.600 0.027 0.000 0.919 72 E CA -0.427 55.932 56.400 -0.068 0.000 0.781 72 E CB 1.991 31.698 29.700 0.012 0.000 1.140 72 E HN 0.856 nan 8.360 nan 0.000 0.402 73 E N 2.883 123.039 120.200 -0.073 0.000 2.296 73 E HA 0.356 4.704 4.350 -0.003 0.000 0.224 73 E C -0.968 175.632 176.600 0.001 0.000 0.949 73 E CA -0.868 55.557 56.400 0.041 0.000 0.879 73 E CB 1.261 31.030 29.700 0.115 0.000 1.922 73 E HN 0.351 nan 8.360 nan 0.000 0.437 74 Q N 0.651 120.465 119.800 0.023 0.000 2.397 74 Q HA 0.353 4.691 4.340 -0.003 0.000 0.275 74 Q C -0.853 175.158 176.000 0.017 0.000 1.090 74 Q CA -0.878 54.931 55.803 0.011 0.000 0.809 74 Q CB 2.393 31.142 28.738 0.018 0.000 1.362 74 Q HN 0.732 nan 8.270 nan 0.000 0.431 75 T N -2.382 112.177 114.554 0.008 0.000 2.748 75 T HA 0.080 4.428 4.350 -0.003 0.000 0.304 75 T C 1.444 176.157 174.700 0.023 0.000 1.041 75 T CA -0.582 61.530 62.100 0.019 0.000 1.033 75 T CB 0.422 69.291 68.868 0.002 0.000 0.995 75 T HN 0.344 nan 8.240 nan 0.000 0.536 76 V N 1.571 121.504 119.914 0.031 0.000 2.392 76 V HA -0.148 3.970 4.120 -0.003 0.000 0.249 76 V C 2.292 178.398 176.094 0.021 0.000 1.059 76 V CA 2.149 64.472 62.300 0.039 0.000 1.051 76 V CB -1.031 30.821 31.823 0.048 0.000 0.658 76 V HN 1.047 nan 8.190 nan 0.000 0.455 77 D N 0.115 120.513 120.400 -0.003 0.000 2.325 77 D HA 0.157 4.795 4.640 -0.003 0.000 0.234 77 D C 1.452 177.751 176.300 -0.002 0.000 1.122 77 D CA 0.773 54.766 54.000 -0.011 0.000 0.850 77 D CB 0.039 40.822 40.800 -0.029 0.000 0.921 77 D HN 0.550 nan 8.370 nan 0.000 0.513 78 G N 0.898 109.702 108.800 0.007 0.000 2.137 78 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.237 78 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.237 78 G C 0.028 174.930 174.900 0.003 0.000 1.002 78 G CA -0.344 44.761 45.100 0.008 0.000 0.702 78 G HN 0.418 nan 8.290 nan 0.000 0.515 79 R N 0.968 121.466 120.500 -0.003 0.000 2.346 79 R HA 0.397 4.735 4.340 -0.003 0.000 0.311 79 R C -2.338 173.955 176.300 -0.013 0.000 0.983 79 R CA -1.843 54.252 56.100 -0.009 0.000 0.880 79 R CB 1.644 31.935 30.300 -0.015 0.000 1.100 79 R HN 0.147 nan 8.270 nan 0.000 0.453 80 P HA -0.030 nan 4.420 nan 0.000 0.264 80 P C -0.268 177.008 177.300 -0.040 0.000 1.193 80 P CA -0.070 63.018 63.100 -0.020 0.000 0.763 80 P CB 0.501 32.193 31.700 -0.013 0.000 0.810 81 C N 2.388 121.651 119.300 -0.062 0.000 3.171 81 C HA 0.623 5.081 4.460 -0.003 0.000 0.308 81 C C -0.753 174.143 174.990 -0.156 0.000 1.334 81 C CA -1.088 57.872 59.018 -0.096 0.000 1.473 81 C CB 1.996 29.678 27.740 -0.097 0.000 1.866 81 C HN 0.339 nan 8.230 nan 0.000 0.465 82 K N 1.939 122.233 120.400 -0.177 0.000 2.213 82 K HA 0.679 4.997 4.320 -0.003 0.000 0.270 82 K C -0.340 176.050 176.600 -0.351 0.000 1.002 82 K CA 0.195 56.338 56.287 -0.239 0.000 0.868 82 K CB 1.952 34.359 32.500 -0.155 0.000 1.093 82 K HN 0.898 nan 8.250 nan 0.000 0.454 83 S N 1.954 117.282 115.700 -0.619 0.000 2.568 83 S HA 0.631 5.099 4.470 -0.003 0.000 0.302 83 S C -1.210 173.068 174.600 -0.537 0.000 1.082 83 S CA -0.758 57.015 58.200 -0.712 0.000 1.009 83 S CB 1.509 64.053 63.200 -1.093 0.000 1.069 83 S HN 0.412 nan 8.310 nan 0.000 0.500 84 L N 2.752 123.763 121.223 -0.354 0.000 2.482 84 L HA 0.622 4.960 4.340 -0.003 0.000 0.269 84 L C -1.441 175.255 176.870 -0.290 0.000 0.967 84 L CA -0.377 54.349 54.840 -0.190 0.000 0.851 84 L CB 1.424 43.389 42.059 -0.156 0.000 1.242 84 L HN 0.465 nan 8.230 nan 0.000 0.404 85 V N 4.905 124.652 119.914 -0.279 0.000 2.532 85 V HA 0.629 4.747 4.120 -0.003 0.000 0.295 85 V C -0.069 175.802 176.094 -0.371 0.000 1.041 85 V CA -0.649 61.359 62.300 -0.485 0.000 0.926 85 V CB 1.740 33.143 31.823 -0.700 0.000 0.992 85 V HN 0.738 nan 8.190 nan 0.000 0.457 86 K N 2.360 122.525 120.400 -0.391 0.000 2.482 86 K HA 0.434 4.752 4.320 -0.003 0.000 0.257 86 K C -1.689 174.751 176.600 -0.265 0.000 0.969 86 K CA -0.662 55.465 56.287 -0.267 0.000 0.842 86 K CB 2.430 34.853 32.500 -0.127 0.000 1.359 86 K HN 0.577 nan 8.250 nan 0.000 0.441 87 W N 2.382 123.670 121.300 -0.020 0.000 2.437 87 W HA 0.127 4.785 4.660 -0.004 0.000 0.312 87 W C 1.315 177.835 176.519 0.001 0.000 1.242 87 W CA 0.036 57.385 57.345 0.007 0.000 1.340 87 W CB 0.670 30.159 29.460 0.049 0.000 1.327 87 W HN 0.771 nan 8.180 nan 0.000 0.476 88 E N 2.129 122.466 120.200 0.228 0.000 2.158 88 E HA -0.080 4.268 4.350 -0.003 0.000 0.191 88 E C 0.618 177.310 176.600 0.154 0.000 0.982 88 E CA 1.046 57.526 56.400 0.133 0.000 0.823 88 E CB 0.401 30.147 29.700 0.076 0.000 0.766 88 E HN 0.395 nan 8.360 nan 0.000 0.468 89 S N -1.705 114.124 115.700 0.216 0.000 2.688 89 S HA 0.123 4.591 4.470 -0.003 0.000 0.275 89 S C 0.614 175.303 174.600 0.148 0.000 1.175 89 S CA -0.520 57.769 58.200 0.148 0.000 0.818 89 S CB 1.166 64.435 63.200 0.115 0.000 1.157 89 S HN 0.160 nan 8.310 nan 0.000 0.482 90 E N 0.820 121.041 120.200 0.036 0.000 2.097 90 E HA -0.208 4.140 4.350 -0.003 0.000 0.196 90 E C 0.415 176.982 176.600 -0.054 0.000 1.000 90 E CA 1.694 58.044 56.400 -0.083 0.000 0.804 90 E CB -0.174 29.485 29.700 -0.069 0.000 0.740 90 E HN 0.595 nan 8.360 nan 0.000 0.454 91 N N 0.131 118.907 118.700 0.126 0.000 2.235 91 N HA 0.075 4.813 4.740 -0.003 0.000 0.231 91 N C -0.872 174.938 175.510 0.501 0.000 1.177 91 N CA 0.027 53.238 53.050 0.269 0.000 0.874 91 N CB 1.118 39.663 38.487 0.096 0.000 1.097 91 N HN 0.012 nan 8.380 nan 0.000 0.518 92 K N 1.940 122.643 120.400 0.505 0.000 2.507 92 K HA 0.350 4.668 4.320 -0.003 0.000 0.252 92 K C -0.729 176.102 176.600 0.385 0.000 0.943 92 K CA -0.477 56.063 56.287 0.421 0.000 0.808 92 K CB 1.243 33.886 32.500 0.238 0.000 1.142 92 K HN -0.010 nan 8.250 nan 0.000 0.426 93 M N 2.173 121.876 119.600 0.171 0.000 2.404 93 M HA 0.523 5.001 4.480 -0.003 0.000 0.338 93 M C -1.224 174.938 176.300 -0.230 0.000 1.150 93 M CA -0.963 54.222 55.300 -0.193 0.000 1.016 93 M CB 1.854 34.062 32.600 -0.653 0.000 1.672 93 M HN 0.099 nan 8.290 nan 0.000 0.448 94 V N 2.591 122.307 119.914 -0.329 0.000 2.495 94 V HA 0.476 4.594 4.120 -0.003 0.000 0.298 94 V C -0.875 174.835 176.094 -0.641 0.000 1.031 94 V CA -0.649 61.421 62.300 -0.384 0.000 0.871 94 V CB 1.740 33.432 31.823 -0.219 0.000 0.988 94 V HN 1.088 nan 8.190 nan 0.000 0.432 95 C N 4.658 123.405 119.300 -0.922 0.000 2.319 95 C HA 0.593 5.051 4.460 -0.003 0.000 0.323 95 C C -0.108 174.460 174.990 -0.703 0.000 1.277 95 C CA -0.399 57.965 59.018 -1.090 0.000 1.517 95 C CB 0.286 26.708 27.740 -2.198 0.000 2.206 95 C HN 1.022 nan 8.230 nan 0.000 0.486 96 E N 3.779 123.692 120.200 -0.478 0.000 2.156 96 E HA 0.345 4.693 4.350 -0.003 0.000 0.279 96 E C -0.586 175.834 176.600 -0.300 0.000 0.965 96 E CA -0.113 56.096 56.400 -0.317 0.000 0.789 96 E CB 1.024 30.586 29.700 -0.230 0.000 1.098 96 E HN 0.734 nan 8.360 nan 0.000 0.397 97 Q N 2.433 122.094 119.800 -0.232 0.000 2.257 97 Q HA 0.422 4.760 4.340 -0.003 0.000 0.262 97 Q C -0.649 175.264 176.000 -0.145 0.000 0.997 97 Q CA -0.881 54.805 55.803 -0.196 0.000 0.873 97 Q CB 1.958 30.617 28.738 -0.133 0.000 1.312 97 Q HN 0.068 nan 8.270 nan 0.000 0.450 98 K N 2.643 122.960 120.400 -0.139 0.000 2.601 98 K HA 0.296 4.614 4.320 -0.003 0.000 0.249 98 K C -1.279 175.267 176.600 -0.089 0.000 0.966 98 K CA -0.410 55.814 56.287 -0.104 0.000 0.827 98 K CB 0.976 33.413 32.500 -0.105 0.000 1.178 98 K HN 0.684 nan 8.250 nan 0.000 0.437 99 L N 5.439 126.622 121.223 -0.068 0.000 2.514 99 L HA -0.003 4.335 4.340 -0.003 0.000 0.280 99 L C 1.752 178.592 176.870 -0.050 0.000 1.223 99 L CA 0.031 54.838 54.840 -0.054 0.000 0.864 99 L CB 0.381 42.415 42.059 -0.042 0.000 1.118 99 L HN 0.577 nan 8.230 nan 0.000 0.494 100 L N 1.738 122.935 121.223 -0.045 0.000 2.270 100 L HA -0.006 4.332 4.340 -0.003 0.000 0.210 100 L C 0.233 177.086 176.870 -0.028 0.000 1.104 100 L CA 1.002 55.819 54.840 -0.037 0.000 0.804 100 L CB -0.288 41.751 42.059 -0.033 0.000 0.937 100 L HN 0.589 nan 8.230 nan 0.000 0.450 101 K N -0.900 119.484 120.400 -0.026 0.000 2.502 101 K HA 0.662 4.980 4.320 -0.003 0.000 0.257 101 K C -0.051 176.536 176.600 -0.022 0.000 0.938 101 K CA 0.012 56.286 56.287 -0.021 0.000 0.819 101 K CB 1.722 34.212 32.500 -0.016 0.000 1.333 101 K HN 0.069 nan 8.250 nan 0.000 0.434 102 G N 1.057 109.846 108.800 -0.020 0.000 2.752 102 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.234 102 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.234 102 G C -0.782 174.105 174.900 -0.022 0.000 1.367 102 G CA 0.203 45.291 45.100 -0.019 0.000 0.879 102 G HN 0.859 nan 8.290 nan 0.000 0.563 103 E N -0.874 119.313 120.200 -0.021 0.000 2.316 103 E HA 0.826 5.174 4.350 -0.003 0.000 0.258 103 E C 0.328 176.914 176.600 -0.024 0.000 0.952 103 E CA -0.737 55.650 56.400 -0.023 0.000 0.818 103 E CB 2.121 31.809 29.700 -0.021 0.000 1.260 103 E HN 2.215 nan 8.360 nan 0.000 0.416 104 G N 0.180 108.964 108.800 -0.025 0.000 2.320 104 G HA2 0.300 4.258 3.960 -0.003 0.000 0.297 104 G HA3 0.300 4.258 3.960 -0.003 0.000 0.297 104 G C -2.913 171.971 174.900 -0.027 0.000 1.344 104 G CA -1.029 44.056 45.100 -0.026 0.000 0.851 104 G HN 0.494 nan 8.290 nan 0.000 0.567 105 P HA 0.354 nan 4.420 nan 0.000 0.268 105 P C -0.416 176.866 177.300 -0.030 0.000 1.208 105 P CA -0.151 62.933 63.100 -0.027 0.000 0.777 105 P CB 0.564 32.248 31.700 -0.027 0.000 0.875 106 K N 2.060 122.441 120.400 -0.031 0.000 2.379 106 K HA 0.304 4.622 4.320 -0.003 0.000 0.284 106 K C -0.352 176.227 176.600 -0.034 0.000 1.044 106 K CA 0.076 56.341 56.287 -0.038 0.000 0.974 106 K CB -0.412 32.065 32.500 -0.039 0.000 0.962 106 K HN 0.606 nan 8.250 nan 0.000 0.474 107 T N 0.673 115.204 114.554 -0.039 0.000 2.924 107 T HA 0.818 5.166 4.350 -0.003 0.000 0.291 107 T C -0.584 174.090 174.700 -0.042 0.000 1.045 107 T CA -0.609 61.477 62.100 -0.023 0.000 1.015 107 T CB 1.476 70.341 68.868 -0.004 0.000 1.103 107 T HN 0.671 nan 8.240 nan 0.000 0.496 108 S N 0.271 115.963 115.700 -0.013 0.000 2.636 108 S HA 0.775 5.243 4.470 -0.003 0.000 0.266 108 S C -1.887 172.753 174.600 0.066 0.000 1.147 108 S CA -1.162 56.993 58.200 -0.075 0.000 0.815 108 S CB 1.101 64.217 63.200 -0.140 0.000 1.119 108 S HN 1.430 nan 8.310 nan 0.000 0.470 109 W N 0.128 121.375 121.300 -0.087 0.000 3.075 109 W HA 0.741 5.399 4.660 -0.003 0.000 0.334 109 W C -1.586 174.877 176.519 -0.093 0.000 1.243 109 W CA -0.462 56.839 57.345 -0.074 0.000 1.170 109 W CB 0.736 30.151 29.460 -0.074 0.000 1.452 109 W HN 1.252 nan 8.180 nan 0.000 0.572 110 T N -0.265 114.507 114.554 0.364 0.000 2.916 110 T HA 0.701 5.049 4.350 -0.003 0.000 0.305 110 T C -1.188 173.711 174.700 0.332 0.000 1.119 110 T CA -0.999 61.232 62.100 0.219 0.000 1.008 110 T CB 2.868 71.786 68.868 0.083 0.000 1.129 110 T HN 0.595 nan 8.240 nan 0.000 0.480 111 R N 1.017 121.687 120.500 0.283 0.000 2.575 111 R HA 0.615 4.953 4.340 -0.003 0.000 0.293 111 R C -1.093 175.403 176.300 0.327 0.000 0.983 111 R CA -0.739 55.503 56.100 0.237 0.000 0.887 111 R CB 2.329 32.719 30.300 0.149 0.000 1.184 111 R HN 0.852 nan 8.270 nan 0.000 0.445 112 E N 3.317 123.692 120.200 0.292 0.000 2.292 112 E HA 0.246 4.594 4.350 -0.003 0.000 0.272 112 E C -1.498 175.172 176.600 0.117 0.000 0.881 112 E CA -0.910 55.658 56.400 0.279 0.000 0.754 112 E CB 1.729 31.534 29.700 0.175 0.000 1.201 112 E HN 0.207 nan 8.360 nan 0.000 0.425 113 L N 4.122 125.333 121.223 -0.020 0.000 2.260 113 L HA 0.296 4.634 4.340 -0.003 0.000 0.289 113 L C 0.171 177.016 176.870 -0.042 0.000 1.057 113 L CA 0.078 54.794 54.840 -0.206 0.000 0.811 113 L CB 1.132 42.878 42.059 -0.521 0.000 1.184 113 L HN 0.663 nan 8.230 nan 0.000 0.429 114 T N 0.203 114.760 114.554 0.004 0.000 2.847 114 T HA 0.220 4.568 4.350 -0.003 0.000 0.279 114 T C 1.125 175.841 174.700 0.027 0.000 0.984 114 T CA -0.132 61.986 62.100 0.031 0.000 0.988 114 T CB 0.570 69.467 68.868 0.049 0.000 1.040 114 T HN 0.623 nan 8.240 nan 0.000 0.528 115 N N 0.392 119.108 118.700 0.027 0.000 2.459 115 N HA -0.097 4.641 4.740 -0.003 0.000 0.181 115 N C 0.928 176.454 175.510 0.027 0.000 1.046 115 N CA 0.867 53.931 53.050 0.022 0.000 0.904 115 N CB -0.401 38.098 38.487 0.019 0.000 0.964 115 N HN 0.807 nan 8.380 nan 0.000 0.444 116 D N -1.535 118.888 120.400 0.038 0.000 2.340 116 D HA 0.158 4.796 4.640 -0.003 0.000 0.220 116 D C 1.222 177.555 176.300 0.054 0.000 1.039 116 D CA 0.325 54.349 54.000 0.040 0.000 0.866 116 D CB -0.416 40.409 40.800 0.041 0.000 0.913 116 D HN 0.350 nan 8.370 nan 0.000 0.523 117 G N -0.101 108.741 108.800 0.069 0.000 2.176 117 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.232 117 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.232 117 G C 0.004 175.031 174.900 0.211 0.000 0.986 117 G CA -0.019 45.144 45.100 0.104 0.000 0.643 117 G HN 0.449 nan 8.290 nan 0.000 0.522 118 E N -0.789 119.524 120.200 0.189 0.000 2.280 118 E HA 0.693 5.041 4.350 -0.003 0.000 0.261 118 E C -0.514 176.192 176.600 0.176 0.000 1.088 118 E CA -0.865 55.691 56.400 0.261 0.000 0.915 118 E CB 1.666 31.468 29.700 0.170 0.000 1.141 118 E HN 0.237 nan 8.360 nan 0.000 0.433 119 L N 2.195 123.491 121.223 0.122 0.000 2.356 119 L HA 0.461 4.799 4.340 -0.003 0.000 0.277 119 L C -1.453 175.459 176.870 0.069 0.000 0.996 119 L CA -0.144 54.622 54.840 -0.124 0.000 0.822 119 L CB 1.089 42.694 42.059 -0.756 0.000 1.256 119 L HN 0.439 nan 8.230 nan 0.000 0.413 120 I N 5.796 126.408 120.570 0.070 0.000 2.354 120 I HA 0.370 4.538 4.170 -0.003 0.000 0.292 120 I C -0.960 175.231 176.117 0.124 0.000 0.989 120 I CA -0.762 60.610 61.300 0.120 0.000 1.188 120 I CB 1.799 39.858 38.000 0.097 0.000 1.342 120 I HN 0.494 nan 8.210 nan 0.000 0.457 121 L N 7.368 128.691 121.223 0.166 0.000 2.322 121 L HA 0.647 4.985 4.340 -0.003 0.000 0.281 121 L C -0.116 176.839 176.870 0.141 0.000 1.014 121 L CA 0.189 55.111 54.840 0.135 0.000 0.815 121 L CB 1.802 43.937 42.059 0.127 0.000 1.247 121 L HN 0.688 nan 8.230 nan 0.000 0.421 122 T N 2.834 117.477 114.554 0.148 0.000 2.861 122 T HA 0.721 5.069 4.350 -0.003 0.000 0.287 122 T C -0.400 174.400 174.700 0.166 0.000 1.003 122 T CA -0.707 61.474 62.100 0.135 0.000 0.977 122 T CB 1.142 70.074 68.868 0.107 0.000 0.996 122 T HN 0.607 nan 8.240 nan 0.000 0.448 123 M N 2.561 122.250 119.600 0.147 0.000 2.321 123 M HA 0.483 4.961 4.480 -0.003 0.000 0.315 123 M C -0.700 175.662 176.300 0.103 0.000 1.052 123 M CA -0.573 54.820 55.300 0.156 0.000 0.936 123 M CB 2.708 35.401 32.600 0.157 0.000 1.639 123 M HN 0.722 nan 8.290 nan 0.000 0.433 124 T N 1.759 116.362 114.554 0.082 0.000 2.908 124 T HA 0.832 5.180 4.350 -0.003 0.000 0.290 124 T C -1.068 173.644 174.700 0.020 0.000 1.034 124 T CA -0.756 61.368 62.100 0.040 0.000 1.010 124 T CB 1.907 70.789 68.868 0.023 0.000 1.068 124 T HN 0.708 nan 8.240 nan 0.000 0.481 125 A N 2.682 125.503 122.820 0.002 0.000 2.530 125 A HA 0.638 4.957 4.320 -0.003 0.000 0.279 125 A C 0.139 177.714 177.584 -0.016 0.000 1.109 125 A CA -0.613 51.416 52.037 -0.013 0.000 0.763 125 A CB 0.351 19.337 19.000 -0.024 0.000 1.257 125 A HN 0.825 nan 8.150 nan 0.000 0.424 126 D N 1.294 121.683 120.400 -0.018 0.000 3.996 126 D HA -0.242 4.396 4.640 -0.003 0.000 0.140 126 D C 0.620 176.912 176.300 -0.013 0.000 0.829 126 D CA 2.139 56.129 54.000 -0.018 0.000 1.111 126 D CB -0.530 40.259 40.800 -0.019 0.000 0.516 126 D HN 0.782 nan 8.370 nan 0.000 0.517 127 D N 1.166 121.559 120.400 -0.012 0.000 2.350 127 D HA 0.051 4.689 4.640 -0.003 0.000 0.213 127 D C 0.699 176.997 176.300 -0.004 0.000 1.031 127 D CA 0.155 54.151 54.000 -0.007 0.000 0.861 127 D CB 0.152 40.948 40.800 -0.008 0.000 0.926 127 D HN 0.160 nan 8.370 nan 0.000 0.520 128 V N 1.403 121.314 119.914 -0.006 0.000 2.498 128 V HA 0.244 4.362 4.120 -0.003 0.000 0.279 128 V C 0.186 176.286 176.094 0.009 0.000 1.048 128 V CA -0.654 61.645 62.300 -0.002 0.000 0.967 128 V CB 1.850 33.665 31.823 -0.013 0.000 0.988 128 V HN -0.041 nan 8.190 nan 0.000 0.473 129 V N 4.406 124.332 119.914 0.020 0.000 2.444 129 V HA 0.331 4.449 4.120 -0.003 0.000 0.294 129 V C -0.163 175.962 176.094 0.051 0.000 1.022 129 V CA -0.549 61.772 62.300 0.036 0.000 0.850 129 V CB 1.697 33.541 31.823 0.034 0.000 0.992 129 V HN 1.025 nan 8.190 nan 0.000 0.426 130 C N 4.797 124.142 119.300 0.075 0.000 2.295 130 C HA 0.763 5.221 4.460 -0.003 0.000 0.331 130 C C 0.542 175.595 174.990 0.106 0.000 1.280 130 C CA 0.096 59.179 59.018 0.109 0.000 1.746 130 C CB 0.178 28.023 27.740 0.176 0.000 2.328 130 C HN 0.948 nan 8.230 nan 0.000 0.521 131 T N 7.087 121.693 114.554 0.086 0.000 2.792 131 T HA 0.566 4.914 4.350 -0.003 0.000 0.280 131 T C -0.543 174.185 174.700 0.046 0.000 0.990 131 T CA -0.482 61.660 62.100 0.071 0.000 0.960 131 T CB 0.613 69.512 68.868 0.052 0.000 0.939 131 T HN 0.706 nan 8.240 nan 0.000 0.439 132 R N 2.333 122.865 120.500 0.054 0.000 2.561 132 R HA 0.656 4.994 4.340 -0.003 0.000 0.297 132 R C -1.344 174.943 176.300 -0.022 0.000 0.969 132 R CA -0.729 55.352 56.100 -0.032 0.000 0.879 132 R CB 2.133 32.447 30.300 0.023 0.000 1.178 132 R HN 0.377 nan 8.270 nan 0.000 0.445 133 V N 4.165 123.968 119.914 -0.185 0.000 2.495 133 V HA 0.496 4.614 4.120 -0.003 0.000 0.298 133 V C -1.002 174.953 176.094 -0.232 0.000 1.031 133 V CA -0.762 61.499 62.300 -0.066 0.000 0.871 133 V CB 1.295 33.110 31.823 -0.013 0.000 0.988 133 V HN 0.566 nan 8.190 nan 0.000 0.432 134 Y N 2.763 123.100 120.300 0.062 0.000 2.630 134 Y HA 0.840 5.388 4.550 -0.004 0.000 0.337 134 Y C -0.019 176.082 175.900 0.335 0.000 1.051 134 Y CA -1.220 56.985 58.100 0.176 0.000 1.121 134 Y CB 2.068 40.641 38.460 0.189 0.000 1.299 134 Y HN 0.431 nan 8.280 nan 0.000 0.498 135 V N 1.361 121.627 119.914 0.586 0.000 3.087 135 V HA 0.534 4.652 4.120 -0.003 0.000 0.306 135 V C -0.903 175.323 176.094 0.220 0.000 1.187 135 V CA -1.189 61.364 62.300 0.423 0.000 0.999 135 V CB 2.134 34.067 31.823 0.184 0.000 1.049 135 V HN 0.787 nan 8.190 nan 0.000 0.431 136 R N 3.037 123.386 120.500 -0.253 0.000 2.679 136 R HA 0.266 4.604 4.340 -0.003 0.000 0.268 136 R C 0.095 176.271 176.300 -0.207 0.000 1.044 136 R CA -0.121 55.654 56.100 -0.541 0.000 1.105 136 R CB 0.556 30.420 30.300 -0.726 0.000 0.989 136 R HN 0.721 nan 8.270 nan 0.000 0.447 137 E N 0.000 120.097 120.200 -0.172 0.000 2.725 137 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 137 E CA 0.000 56.354 56.400 -0.077 0.000 0.976 137 E CB 0.000 29.674 29.700 -0.042 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440