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 1bj3_1_B DATA FIRST_RESID 1 DATA SEQUENCE DcPSDWSSYE GHcYKPFSEP KNWADAENFc TQQHAGGHLV SFQSSEEADF DATA SEQUENCE VVKLAFQTFG HSIFWMGLSN VWNQCNWQWS NAAMLRYKAW AEESYcVYFK DATA SEQUENCE STNNKWRSRA cRMMAQFVcE FQA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.311 176.300 0.018 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2 c N 1.661 120.287 118.600 0.043 0.000 2.667 2 c HA 0.643 5.212 4.570 -0.002 0.000 0.323 2 c C -1.874 172.281 174.090 0.108 0.000 1.214 2 c CA -1.219 55.145 56.329 0.059 0.000 1.721 2 c CB 1.164 43.728 42.510 0.090 0.000 2.275 2 c HN 0.495 nan 8.230 nan 0.000 0.491 3 P HA -0.020 nan 4.420 nan 0.000 0.271 3 P C 0.780 178.230 177.300 0.250 0.000 1.212 3 P CA 0.441 63.634 63.100 0.155 0.000 0.788 3 P CB 0.466 32.250 31.700 0.140 0.000 0.865 4 S N -0.325 115.497 115.700 0.203 0.000 2.474 4 S HA -0.130 4.339 4.470 -0.002 0.000 0.235 4 S C 1.004 175.714 174.600 0.182 0.000 0.997 4 S CA 1.145 59.442 58.200 0.162 0.000 0.949 4 S CB -0.666 62.600 63.200 0.110 0.000 0.766 4 S HN 0.566 nan 8.310 nan 0.000 0.517 5 D N -1.037 119.534 120.400 0.285 0.000 2.349 5 D HA 0.085 4.724 4.640 -0.002 0.000 0.214 5 D C -0.246 176.105 176.300 0.086 0.000 1.063 5 D CA -0.228 53.877 54.000 0.175 0.000 0.847 5 D CB -0.341 40.544 40.800 0.141 0.000 0.933 5 D HN 0.485 nan 8.370 nan 0.000 0.513 6 W N 0.908 122.251 121.300 0.072 0.000 2.578 6 W HA 0.559 5.219 4.660 -0.001 0.000 0.346 6 W C 0.353 176.937 176.519 0.108 0.000 1.075 6 W CA -1.015 56.385 57.345 0.091 0.000 1.233 6 W CB 1.382 30.904 29.460 0.103 0.000 1.358 6 W HN -0.350 nan 8.180 nan 0.000 0.574 7 S N 1.060 116.978 115.700 0.362 0.000 2.489 7 S HA 0.535 5.004 4.470 -0.002 0.000 0.291 7 S C -0.472 174.428 174.600 0.501 0.000 1.151 7 S CA -0.404 58.035 58.200 0.399 0.000 1.082 7 S CB 0.825 64.262 63.200 0.395 0.000 1.019 7 S HN 0.331 nan 8.310 nan 0.000 0.492 8 S N 3.135 119.056 115.700 0.367 0.000 2.480 8 S HA 0.581 5.050 4.470 -0.002 0.000 0.286 8 S C -1.601 173.044 174.600 0.074 0.000 1.180 8 S CA -0.382 57.946 58.200 0.213 0.000 1.075 8 S CB 0.424 63.682 63.200 0.097 0.000 0.996 8 S HN 0.638 nan 8.310 nan 0.000 0.487 9 Y N 2.723 122.943 120.300 -0.133 0.000 2.361 9 Y HA 0.299 4.848 4.550 -0.002 0.000 0.328 9 Y C -0.045 175.792 175.900 -0.106 0.000 1.044 9 Y CA -0.771 57.066 58.100 -0.438 0.000 1.085 9 Y CB 0.791 38.419 38.460 -1.387 0.000 1.194 9 Y HN 0.866 nan 8.280 nan 0.000 0.438 10 E N 4.517 124.364 120.200 -0.589 0.000 2.199 10 E HA -0.266 4.083 4.350 -0.002 0.000 0.208 10 E C 0.955 177.565 176.600 0.017 0.000 1.310 10 E CA 1.186 57.377 56.400 -0.347 0.000 0.709 10 E CB -1.232 28.189 29.700 -0.465 0.000 1.127 10 E HN 1.275 nan 8.360 nan 0.000 0.354 11 G N 0.220 109.026 108.800 0.010 0.000 2.160 11 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.251 11 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.251 11 G C -0.065 174.848 174.900 0.022 0.000 1.008 11 G CA 0.733 45.859 45.100 0.042 0.000 0.724 11 G HN 0.631 nan 8.290 nan 0.000 0.514 12 H N -1.769 117.228 119.070 -0.122 0.000 2.865 12 H HA 0.543 5.098 4.556 -0.001 0.000 0.372 12 H C -0.699 174.335 175.328 -0.490 0.000 1.173 12 H CA -0.256 55.601 56.048 -0.318 0.000 1.147 12 H CB 2.163 31.777 29.762 -0.247 0.000 1.805 12 H HN 0.235 nan 8.280 nan 0.000 0.553 13 c N 2.826 120.947 118.600 -0.798 0.000 2.322 13 c HA 0.412 4.981 4.570 -0.002 0.000 0.324 13 c C -0.724 173.219 174.090 -0.244 0.000 1.249 13 c CA -0.946 55.047 56.329 -0.561 0.000 1.453 13 c CB -1.309 40.571 42.510 -1.050 0.000 2.145 13 c HN 0.546 nan 8.230 nan 0.000 0.466 14 Y N 1.804 122.381 120.300 0.461 0.000 2.377 14 Y HA 0.671 5.221 4.550 -0.001 0.000 0.339 14 Y C 0.170 176.150 175.900 0.134 0.000 1.011 14 Y CA -0.682 57.661 58.100 0.404 0.000 1.093 14 Y CB 1.344 40.051 38.460 0.411 0.000 1.201 14 Y HN 0.572 nan 8.280 nan 0.000 0.455 15 K N 4.675 125.016 120.400 -0.098 0.000 2.581 15 K HA 0.486 4.805 4.320 -0.002 0.000 0.249 15 K C -3.550 172.867 176.600 -0.305 0.000 0.966 15 K CA -1.891 54.045 56.287 -0.585 0.000 0.811 15 K CB 2.262 33.662 32.500 -1.834 0.000 1.223 15 K HN 0.224 nan 8.250 nan 0.000 0.438 16 P HA 0.383 nan 4.420 nan 0.000 0.292 16 P C -1.075 176.195 177.300 -0.051 0.000 1.283 16 P CA -0.412 62.748 63.100 0.099 0.000 0.835 16 P CB 0.805 32.625 31.700 0.200 0.000 1.017 17 F N -0.027 119.833 119.950 -0.151 0.000 2.631 17 F HA 0.481 5.007 4.527 -0.002 0.000 0.350 17 F C 1.176 176.478 175.800 -0.830 0.000 1.080 17 F CA -0.384 57.363 58.000 -0.422 0.000 1.026 17 F CB 1.206 39.694 39.000 -0.852 0.000 1.347 17 F HN 0.279 nan 8.300 nan 0.000 0.501 18 S N -1.304 114.059 115.700 -0.562 0.000 2.941 18 S HA 0.224 4.693 4.470 -0.002 0.000 0.248 18 S C -0.621 173.734 174.600 -0.408 0.000 0.962 18 S CA -0.581 57.173 58.200 -0.744 0.000 1.092 18 S CB -0.188 62.462 63.200 -0.916 0.000 1.113 18 S HN 0.650 nan 8.310 nan 0.000 0.512 19 E N 2.309 122.296 120.200 -0.354 0.000 2.183 19 E HA 0.373 4.722 4.350 -0.002 0.000 0.250 19 E C -2.946 173.587 176.600 -0.112 0.000 0.901 19 E CA -2.414 53.867 56.400 -0.198 0.000 0.741 19 E CB 0.857 30.449 29.700 -0.180 0.000 1.182 19 E HN 0.110 nan 8.360 nan 0.000 0.425 20 P HA -0.047 nan 4.420 nan 0.000 0.258 20 P C -1.270 176.009 177.300 -0.034 0.000 1.187 20 P CA 0.536 63.565 63.100 -0.118 0.000 0.767 20 P CB 0.414 32.008 31.700 -0.177 0.000 0.770 21 K N 2.146 122.569 120.400 0.038 0.000 2.482 21 K HA 0.351 4.670 4.320 -0.002 0.000 0.257 21 K C 0.092 176.753 176.600 0.102 0.000 0.969 21 K CA -0.975 55.308 56.287 -0.006 0.000 0.842 21 K CB 1.123 33.541 32.500 -0.135 0.000 1.359 21 K HN 0.307 nan 8.250 nan 0.000 0.441 22 N N -0.304 118.435 118.700 0.066 0.000 2.260 22 N HA -0.085 4.654 4.740 -0.002 0.000 0.230 22 N C 0.613 176.150 175.510 0.044 0.000 1.323 22 N CA 0.031 53.182 53.050 0.169 0.000 0.897 22 N CB 0.236 38.761 38.487 0.064 0.000 1.146 22 N HN 0.715 nan 8.380 nan 0.000 0.460 23 W N 0.595 121.706 121.300 -0.315 0.000 2.353 23 W HA -0.055 4.604 4.660 -0.002 0.000 0.319 23 W C 2.351 178.535 176.519 -0.558 0.000 1.207 23 W CA 2.903 59.692 57.345 -0.927 0.000 1.291 23 W CB -0.783 28.018 29.460 -1.097 0.000 1.159 23 W HN 0.717 nan 8.180 nan 0.000 0.478 24 A N 0.236 123.039 122.820 -0.028 0.000 1.883 24 A HA -0.273 4.046 4.320 -0.002 0.000 0.217 24 A C 1.700 179.130 177.584 -0.256 0.000 1.186 24 A CA 2.368 54.368 52.037 -0.061 0.000 0.624 24 A CB -1.191 17.832 19.000 0.038 0.000 0.822 24 A HN 0.341 nan 8.150 nan 0.000 0.444 25 D N -0.038 120.231 120.400 -0.219 0.000 2.097 25 D HA -0.048 4.591 4.640 -0.002 0.000 0.195 25 D C 2.180 178.270 176.300 -0.349 0.000 0.989 25 D CA 1.634 55.511 54.000 -0.206 0.000 0.827 25 D CB -0.532 40.187 40.800 -0.135 0.000 0.966 25 D HN 0.433 nan 8.370 nan 0.000 0.456 26 A N 0.493 122.945 122.820 -0.615 0.000 2.070 26 A HA -0.177 4.142 4.320 -0.002 0.000 0.220 26 A C 2.047 179.104 177.584 -0.879 0.000 1.159 26 A CA 1.740 53.097 52.037 -1.133 0.000 0.656 26 A CB -0.322 17.823 19.000 -1.424 0.000 0.800 26 A HN 0.168 nan 8.150 nan 0.000 0.453 27 E N 0.477 120.211 120.200 -0.776 0.000 2.250 27 E HA -0.083 4.266 4.350 -0.002 0.000 0.192 27 E C 1.752 178.182 176.600 -0.283 0.000 0.986 27 E CA 1.006 57.037 56.400 -0.616 0.000 0.849 27 E CB -0.445 28.673 29.700 -0.970 0.000 0.797 27 E HN 0.669 nan 8.360 nan 0.000 0.482 28 N N -0.157 118.400 118.700 -0.237 0.000 2.022 28 N HA -0.222 4.517 4.740 -0.002 0.000 0.194 28 N C 1.881 177.352 175.510 -0.064 0.000 1.057 28 N CA 1.578 54.561 53.050 -0.112 0.000 0.849 28 N CB -0.566 37.873 38.487 -0.081 0.000 1.044 28 N HN 0.249 nan 8.380 nan 0.000 0.424 29 F N 2.061 121.887 119.950 -0.207 0.000 2.106 29 F HA -0.337 4.189 4.527 -0.001 0.000 0.299 29 F C 2.624 178.357 175.800 -0.112 0.000 1.082 29 F CA 1.873 59.780 58.000 -0.156 0.000 1.244 29 F CB -0.615 38.270 39.000 -0.192 0.000 0.997 29 F HN 0.244 nan 8.300 nan 0.000 0.486 30 c N -0.100 118.536 118.600 0.059 0.000 2.435 30 c HA -0.160 4.409 4.570 -0.002 0.000 0.279 30 c C 2.838 176.927 174.090 -0.002 0.000 1.321 30 c CA 1.580 57.962 56.329 0.089 0.000 1.752 30 c CB -1.725 40.889 42.510 0.173 0.000 1.959 30 c HN 0.726 nan 8.230 nan 0.000 0.500 31 T N -1.144 113.350 114.554 -0.101 0.000 2.951 31 T HA -0.160 4.189 4.350 -0.002 0.000 0.268 31 T C 1.374 175.977 174.700 -0.162 0.000 1.073 31 T CA 1.154 63.150 62.100 -0.173 0.000 1.134 31 T CB -0.400 68.353 68.868 -0.192 0.000 0.884 31 T HN 0.619 nan 8.240 nan 0.000 0.479 32 Q N 0.172 119.861 119.800 -0.186 0.000 2.365 32 Q HA 0.182 4.521 4.340 -0.002 0.000 0.203 32 Q C 1.834 177.710 176.000 -0.207 0.000 0.929 32 Q CA 0.161 55.838 55.803 -0.209 0.000 0.948 32 Q CB 0.209 28.804 28.738 -0.237 0.000 1.043 32 Q HN 0.429 nan 8.270 nan 0.000 0.505 33 Q N -0.613 119.115 119.800 -0.120 0.000 2.384 33 Q HA 0.106 4.445 4.340 -0.002 0.000 0.207 33 Q C 0.036 176.098 176.000 0.103 0.000 0.904 33 Q CA 0.671 56.520 55.803 0.076 0.000 0.933 33 Q CB 0.856 29.819 28.738 0.375 0.000 1.077 33 Q HN 0.304 nan 8.270 nan 0.000 0.522 34 H N -1.573 117.372 119.070 -0.208 0.000 2.988 34 H HA 0.261 4.816 4.556 -0.002 0.000 0.284 34 H C -1.454 173.596 175.328 -0.463 0.000 1.284 34 H CA -0.189 55.571 56.048 -0.480 0.000 1.431 34 H CB 0.906 30.034 29.762 -1.057 0.000 1.954 34 H HN -0.005 nan 8.280 nan 0.000 0.509 35 A N 1.392 123.703 122.820 -0.849 0.000 2.573 35 A HA 0.386 4.705 4.320 -0.002 0.000 0.250 35 A C 1.533 178.999 177.584 -0.196 0.000 1.049 35 A CA 1.492 53.248 52.037 -0.468 0.000 0.767 35 A CB -0.968 17.727 19.000 -0.508 0.000 0.965 35 A HN 1.775 nan 8.150 nan 0.000 0.514 36 G N 1.898 110.612 108.800 -0.145 0.000 2.136 36 G HA2 0.052 4.011 3.960 -0.002 0.000 0.242 36 G HA3 0.052 4.011 3.960 -0.002 0.000 0.242 36 G C 0.771 175.656 174.900 -0.025 0.000 0.989 36 G CA 0.476 45.542 45.100 -0.057 0.000 0.682 36 G HN 1.958 nan 8.290 nan 0.000 0.522 37 G N -0.948 107.794 108.800 -0.095 0.000 2.503 37 G HA2 0.599 4.558 3.960 -0.002 0.000 0.257 37 G HA3 0.599 4.558 3.960 -0.002 0.000 0.257 37 G C -0.328 174.444 174.900 -0.214 0.000 1.214 37 G CA -0.084 45.042 45.100 0.045 0.000 0.839 37 G HN 0.478 nan 8.290 nan 0.000 0.559 38 H N -0.664 118.527 119.070 0.202 0.000 2.932 38 H HA 0.245 4.800 4.556 -0.002 0.000 0.307 38 H C -0.792 174.619 175.328 0.138 0.000 1.391 38 H CA -0.732 55.383 56.048 0.111 0.000 1.130 38 H CB 1.431 31.251 29.762 0.097 0.000 1.836 38 H HN 0.348 nan 8.280 nan 0.000 0.522 39 L N 1.100 122.429 121.223 0.177 0.000 2.476 39 L HA 0.063 4.402 4.340 -0.002 0.000 0.264 39 L C 0.545 177.521 176.870 0.176 0.000 1.224 39 L CA 0.129 55.028 54.840 0.099 0.000 0.821 39 L CB 0.437 42.406 42.059 -0.150 0.000 1.101 39 L HN 0.406 nan 8.230 nan 0.000 0.488 40 V N 3.265 123.291 119.914 0.186 0.000 2.485 40 V HA 0.218 4.337 4.120 -0.002 0.000 0.287 40 V C 0.221 176.264 176.094 -0.085 0.000 1.022 40 V CA 0.021 62.407 62.300 0.144 0.000 1.067 40 V CB 0.758 32.688 31.823 0.178 0.000 0.967 40 V HN 0.913 nan 8.190 nan 0.000 0.479 41 S N 7.811 123.536 115.700 0.041 0.000 2.438 41 S HA 0.564 5.033 4.470 -0.002 0.000 0.316 41 S C -0.813 173.879 174.600 0.153 0.000 1.084 41 S CA -0.645 57.560 58.200 0.009 0.000 1.107 41 S CB 0.882 64.142 63.200 0.100 0.000 0.981 41 S HN 0.503 nan 8.310 nan 0.000 0.466 42 F N 2.794 122.801 119.950 0.094 0.000 2.423 42 F HA 0.381 4.907 4.527 -0.002 0.000 0.356 42 F C 1.332 177.226 175.800 0.157 0.000 1.170 42 F CA -1.010 57.054 58.000 0.108 0.000 1.163 42 F CB 0.810 39.894 39.000 0.139 0.000 1.318 42 F HN 0.629 nan 8.300 nan 0.000 0.569 43 Q N 1.176 121.149 119.800 0.288 0.000 2.444 43 Q HA 0.097 4.436 4.340 -0.002 0.000 0.206 43 Q C 0.021 176.110 176.000 0.149 0.000 0.948 43 Q CA 0.090 56.009 55.803 0.193 0.000 0.946 43 Q CB 0.304 29.120 28.738 0.130 0.000 1.027 43 Q HN 0.655 nan 8.270 nan 0.000 0.513 44 S N -3.680 112.101 115.700 0.135 0.000 2.627 44 S HA 0.234 4.703 4.470 -0.002 0.000 0.268 44 S C 0.514 175.098 174.600 -0.026 0.000 1.130 44 S CA -0.294 57.940 58.200 0.058 0.000 0.819 44 S CB 0.527 63.753 63.200 0.043 0.000 1.100 44 S HN 0.038 nan 8.310 nan 0.000 0.465 45 S N 0.622 116.293 115.700 -0.047 0.000 2.368 45 S HA -0.084 4.385 4.470 -0.002 0.000 0.224 45 S C 1.353 175.860 174.600 -0.155 0.000 1.029 45 S CA 1.351 59.488 58.200 -0.106 0.000 0.988 45 S CB -0.841 62.316 63.200 -0.071 0.000 0.838 45 S HN 0.741 nan 8.310 nan 0.000 0.462 46 E N 1.674 121.822 120.200 -0.086 0.000 2.031 46 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 46 E C 2.168 178.630 176.600 -0.230 0.000 0.994 46 E CA 1.401 57.769 56.400 -0.053 0.000 0.800 46 E CB -0.280 29.476 29.700 0.093 0.000 0.752 46 E HN 0.756 nan 8.360 nan 0.000 0.447 47 E N 0.327 120.343 120.200 -0.306 0.000 2.085 47 E HA -0.243 4.106 4.350 -0.002 0.000 0.194 47 E C 1.946 178.138 176.600 -0.680 0.000 0.994 47 E CA 1.134 57.126 56.400 -0.680 0.000 0.801 47 E CB -0.113 29.418 29.700 -0.281 0.000 0.743 47 E HN 0.260 nan 8.360 nan 0.000 0.453 48 A N 0.963 123.368 122.820 -0.692 0.000 1.969 48 A HA -0.175 4.143 4.320 -0.002 0.000 0.218 48 A C 1.785 178.853 177.584 -0.860 0.000 1.169 48 A CA 1.610 52.897 52.037 -1.251 0.000 0.635 48 A CB -0.264 18.127 19.000 -1.014 0.000 0.810 48 A HN 0.283 nan 8.150 nan 0.000 0.445 49 D N -0.994 119.103 120.400 -0.507 0.000 2.091 49 D HA -0.095 4.544 4.640 -0.002 0.000 0.199 49 D C 1.672 177.760 176.300 -0.354 0.000 0.980 49 D CA 1.230 55.016 54.000 -0.356 0.000 0.831 49 D CB -0.528 40.152 40.800 -0.200 0.000 0.987 49 D HN 0.437 nan 8.370 nan 0.000 0.460 50 F N 2.192 121.862 119.950 -0.465 0.000 2.087 50 F HA -0.283 4.243 4.527 -0.002 0.000 0.299 50 F C 2.151 177.692 175.800 -0.433 0.000 1.100 50 F CA 1.332 59.079 58.000 -0.423 0.000 1.226 50 F CB -0.437 38.163 39.000 -0.666 0.000 0.983 50 F HN -0.219 nan 8.300 nan 0.000 0.479 51 V N -0.321 119.188 119.914 -0.675 0.000 2.490 51 V HA -0.284 3.835 4.120 -0.002 0.000 0.250 51 V C 2.388 178.155 176.094 -0.544 0.000 1.061 51 V CA 1.562 63.500 62.300 -0.604 0.000 1.064 51 V CB -0.702 30.937 31.823 -0.307 0.000 0.670 51 V HN 0.352 nan 8.190 nan 0.000 0.461 52 V N -0.236 119.331 119.914 -0.579 0.000 2.379 52 V HA -0.222 3.897 4.120 -0.002 0.000 0.245 52 V C 2.382 178.327 176.094 -0.248 0.000 1.044 52 V CA 1.928 63.959 62.300 -0.450 0.000 1.036 52 V CB -0.578 30.979 31.823 -0.444 0.000 0.664 52 V HN 0.544 nan 8.190 nan 0.000 0.453 53 K N -0.099 120.135 120.400 -0.276 0.000 2.147 53 K HA -0.173 4.146 4.320 -0.002 0.000 0.205 53 K C 2.019 178.529 176.600 -0.150 0.000 1.049 53 K CA 1.341 57.536 56.287 -0.153 0.000 0.936 53 K CB -0.367 32.032 32.500 -0.169 0.000 0.722 53 K HN 0.300 nan 8.250 nan 0.000 0.446 54 L N 1.069 122.073 121.223 -0.364 0.000 2.005 54 L HA -0.049 4.290 4.340 -0.002 0.000 0.207 54 L C 2.177 178.918 176.870 -0.215 0.000 1.072 54 L CA 1.933 56.556 54.840 -0.362 0.000 0.744 54 L CB -0.889 40.813 42.059 -0.595 0.000 0.895 54 L HN 0.109 nan 8.230 nan 0.000 0.433 55 A N -1.159 121.537 122.820 -0.206 0.000 1.969 55 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 55 A C 2.179 179.753 177.584 -0.017 0.000 1.169 55 A CA 1.539 53.430 52.037 -0.244 0.000 0.635 55 A CB -1.049 17.578 19.000 -0.622 0.000 0.810 55 A HN 0.555 nan 8.150 nan 0.000 0.445 56 F N 0.586 120.476 119.950 -0.099 0.000 2.014 56 F HA -0.174 4.352 4.527 -0.002 0.000 0.295 56 F C 2.435 178.219 175.800 -0.026 0.000 1.145 56 F CA 2.180 60.175 58.000 -0.009 0.000 1.178 56 F CB -0.561 38.426 39.000 -0.021 0.000 0.972 56 F HN 0.158 nan 8.300 nan 0.000 0.476 57 Q N 0.388 120.095 119.800 -0.156 0.000 2.242 57 Q HA -0.180 4.159 4.340 -0.002 0.000 0.211 57 Q C 2.093 177.904 176.000 -0.314 0.000 0.992 57 Q CA 2.160 57.794 55.803 -0.281 0.000 0.889 57 Q CB -1.308 27.354 28.738 -0.127 0.000 0.913 57 Q HN 0.497 nan 8.270 nan 0.000 0.422 58 T N 0.063 114.440 114.554 -0.295 0.000 2.613 58 T HA -0.041 4.308 4.350 -0.002 0.000 0.248 58 T C 1.194 175.599 174.700 -0.491 0.000 1.107 58 T CA 1.061 62.884 62.100 -0.461 0.000 1.238 58 T CB -0.418 68.088 68.868 -0.603 0.000 0.899 58 T HN 0.196 nan 8.240 nan 0.000 0.400 59 F N 1.359 121.288 119.950 -0.035 0.000 2.731 59 F HA 0.357 4.883 4.527 -0.002 0.000 0.304 59 F C 2.040 177.849 175.800 0.015 0.000 1.133 59 F CA -0.029 57.985 58.000 0.024 0.000 1.380 59 F CB -1.011 38.082 39.000 0.156 0.000 1.079 59 F HN 0.480 nan 8.300 nan 0.000 0.550 60 G N 0.524 109.308 108.800 -0.026 0.000 2.650 60 G HA2 -0.400 3.559 3.960 -0.002 0.000 0.245 60 G HA3 -0.400 3.559 3.960 -0.002 0.000 0.245 60 G C 0.300 175.338 174.900 0.231 0.000 1.044 60 G CA 1.318 46.310 45.100 -0.181 0.000 0.669 60 G HN 0.656 nan 8.290 nan 0.000 0.548 61 H N -1.593 117.625 119.070 0.247 0.000 3.993 61 H HA 0.509 5.064 4.556 -0.002 0.000 0.502 61 H C -0.686 174.771 175.328 0.215 0.000 1.827 61 H CA 0.681 56.906 56.048 0.295 0.000 1.653 61 H CB 0.357 30.259 29.762 0.233 0.000 2.833 61 H HN 0.735 nan 8.280 nan 0.000 0.386 62 S N 3.586 119.347 115.700 0.102 0.000 2.683 62 S HA 0.495 4.964 4.470 -0.002 0.000 0.269 62 S C -1.479 173.043 174.600 -0.130 0.000 1.165 62 S CA -0.489 57.650 58.200 -0.101 0.000 0.840 62 S CB 0.734 63.800 63.200 -0.223 0.000 1.169 62 S HN 0.740 nan 8.310 nan 0.000 0.490 63 I N 0.630 120.971 120.570 -0.382 0.000 2.354 63 I HA 0.711 4.880 4.170 -0.002 0.000 0.292 63 I C -1.358 174.347 176.117 -0.686 0.000 0.989 63 I CA -0.564 60.545 61.300 -0.319 0.000 1.188 63 I CB 0.781 38.617 38.000 -0.273 0.000 1.342 63 I HN 0.298 nan 8.210 nan 0.000 0.457 64 F N 4.254 123.856 119.950 -0.580 0.000 2.470 64 F HA 0.528 5.054 4.527 -0.002 0.000 0.329 64 F C 0.355 175.989 175.800 -0.277 0.000 1.072 64 F CA -0.594 57.088 58.000 -0.531 0.000 0.989 64 F CB 0.904 39.457 39.000 -0.744 0.000 1.193 64 F HN 0.575 nan 8.300 nan 0.000 0.481 65 W N 1.918 123.277 121.300 0.098 0.000 1.833 65 W HA 0.527 5.187 4.660 -0.002 0.000 0.390 65 W C 0.185 176.790 176.519 0.143 0.000 1.680 65 W CA -0.532 56.893 57.345 0.133 0.000 1.828 65 W CB 0.640 30.114 29.460 0.022 0.000 1.357 65 W HN 0.326 nan 8.180 nan 0.000 0.720 66 M N -0.634 119.266 119.600 0.499 0.000 2.773 66 M HA 0.315 4.794 4.480 -0.002 0.000 0.270 66 M C 0.490 176.882 176.300 0.153 0.000 1.238 66 M CA -0.281 55.113 55.300 0.156 0.000 0.832 66 M CB 1.452 34.028 32.600 -0.039 0.000 1.672 66 M HN 0.463 nan 8.290 nan 0.000 0.480 67 G N 1.663 110.470 108.800 0.012 0.000 3.094 67 G HA2 0.283 4.242 3.960 -0.002 0.000 0.208 67 G HA3 0.283 4.242 3.960 -0.002 0.000 0.208 67 G C -0.342 174.672 174.900 0.190 0.000 1.189 67 G CA 0.219 45.393 45.100 0.124 0.000 0.856 67 G HN 0.397 nan 8.290 nan 0.000 0.510 68 L N 1.164 122.442 121.223 0.092 0.000 2.341 68 L HA 0.590 4.929 4.340 -0.002 0.000 0.278 68 L C 0.061 176.643 176.870 -0.479 0.000 1.005 68 L CA -0.536 54.216 54.840 -0.146 0.000 0.818 68 L CB 2.250 44.194 42.059 -0.190 0.000 1.259 68 L HN 0.203 nan 8.230 nan 0.000 0.418 69 S N 0.562 115.806 115.700 -0.760 0.000 2.819 69 S HA 0.347 4.816 4.470 -0.002 0.000 0.299 69 S C -0.016 174.193 174.600 -0.653 0.000 1.192 69 S CA -0.786 56.740 58.200 -1.124 0.000 0.847 69 S CB 1.099 63.014 63.200 -2.142 0.000 1.224 69 S HN 0.669 nan 8.310 nan 0.000 0.537 70 N N -0.057 118.308 118.700 -0.559 0.000 2.696 70 N HA -0.208 4.531 4.740 -0.002 0.000 0.254 70 N C 0.853 176.201 175.510 -0.270 0.000 0.988 70 N CA 0.817 53.664 53.050 -0.338 0.000 0.775 70 N CB -1.299 37.015 38.487 -0.288 0.000 0.933 70 N HN 0.987 nan 8.380 nan 0.000 0.539 71 V N -3.100 116.597 119.914 -0.362 0.000 2.237 71 V HA -0.069 4.050 4.120 -0.002 0.000 0.245 71 V C 1.721 177.703 176.094 -0.188 0.000 1.046 71 V CA 1.726 63.796 62.300 -0.383 0.000 1.007 71 V CB -0.667 30.737 31.823 -0.698 0.000 0.638 71 V HN 0.429 nan 8.190 nan 0.000 0.445 72 W N 0.402 121.725 121.300 0.039 0.000 3.211 72 W HA 0.347 5.006 4.660 -0.001 0.000 0.292 72 W C 1.971 178.599 176.519 0.181 0.000 1.268 72 W CA -0.226 57.174 57.345 0.092 0.000 1.702 72 W CB -1.330 28.233 29.460 0.173 0.000 1.092 72 W HN 0.360 nan 8.180 nan 0.000 0.643 73 N N 0.773 119.593 118.700 0.199 0.000 2.149 73 N HA -0.156 4.583 4.740 -0.002 0.000 0.188 73 N C 1.366 176.964 175.510 0.147 0.000 1.019 73 N CA 1.312 54.415 53.050 0.089 0.000 0.857 73 N CB -0.327 38.121 38.487 -0.064 0.000 0.997 73 N HN 0.044 nan 8.380 nan 0.000 0.426 74 Q N -0.020 119.842 119.800 0.104 0.000 2.237 74 Q HA 0.196 4.535 4.340 -0.002 0.000 0.252 74 Q C -0.501 175.534 176.000 0.059 0.000 0.877 74 Q CA -0.159 55.692 55.803 0.080 0.000 1.011 74 Q CB -0.073 28.680 28.738 0.025 0.000 1.118 74 Q HN 0.299 nan 8.270 nan 0.000 0.458 75 C N 0.481 119.816 119.300 0.058 0.000 2.500 75 C HA 0.250 4.709 4.460 -0.002 0.000 0.367 75 C C 1.154 176.011 174.990 -0.221 0.000 1.283 75 C CA -0.589 58.321 59.018 -0.180 0.000 2.456 75 C CB 0.009 27.469 27.740 -0.466 0.000 2.457 75 C HN 0.452 nan 8.230 nan 0.000 0.632 76 N N 0.384 118.929 118.700 -0.258 0.000 2.401 76 N HA 0.171 4.910 4.740 -0.002 0.000 0.255 76 N C -1.401 173.979 175.510 -0.218 0.000 1.110 76 N CA -0.137 52.834 53.050 -0.132 0.000 0.949 76 N CB 0.408 38.840 38.487 -0.093 0.000 1.110 76 N HN 0.564 nan 8.380 nan 0.000 0.490 77 W N 2.510 123.819 121.300 0.016 0.000 2.478 77 W HA 0.326 4.985 4.660 -0.002 0.000 0.318 77 W C -0.165 176.329 176.519 -0.042 0.000 1.062 77 W CA -0.546 56.792 57.345 -0.012 0.000 1.210 77 W CB 1.228 30.722 29.460 0.057 0.000 1.325 77 W HN 0.384 nan 8.180 nan 0.000 0.496 78 Q N 1.416 121.299 119.800 0.138 0.000 2.472 78 Q HA 0.439 4.778 4.340 -0.002 0.000 0.281 78 Q C -1.361 174.639 176.000 0.000 0.000 0.997 78 Q CA -1.085 54.764 55.803 0.076 0.000 0.828 78 Q CB 1.431 30.240 28.738 0.119 0.000 1.443 78 Q HN 0.471 nan 8.270 nan 0.000 0.390 79 W N 1.102 122.467 121.300 0.108 0.000 2.093 79 W HA 0.230 4.889 4.660 -0.002 0.000 0.352 79 W C 1.595 178.147 176.519 0.055 0.000 1.294 79 W CA 0.496 57.885 57.345 0.074 0.000 1.290 79 W CB 0.838 30.326 29.460 0.046 0.000 1.149 79 W HN 0.890 nan 8.180 nan 0.000 0.606 80 S N 0.011 115.897 115.700 0.309 0.000 2.515 80 S HA -0.205 4.264 4.470 -0.002 0.000 0.231 80 S C 1.007 175.692 174.600 0.143 0.000 0.987 80 S CA 0.962 59.266 58.200 0.173 0.000 0.936 80 S CB -0.592 62.687 63.200 0.131 0.000 0.766 80 S HN 0.633 nan 8.310 nan 0.000 0.528 81 N N 1.369 120.169 118.700 0.167 0.000 2.314 81 N HA 0.270 5.009 4.740 -0.002 0.000 0.200 81 N C 0.907 176.476 175.510 0.098 0.000 1.135 81 N CA 0.547 53.654 53.050 0.096 0.000 0.835 81 N CB 0.088 38.602 38.487 0.045 0.000 0.989 81 N HN 0.581 nan 8.380 nan 0.000 0.478 82 A N -1.335 121.564 122.820 0.132 0.000 3.383 82 A HA -0.160 4.159 4.320 -0.002 0.000 0.264 82 A C 0.799 178.468 177.584 0.143 0.000 1.154 82 A CA 0.721 52.828 52.037 0.117 0.000 1.179 82 A CB -2.208 16.837 19.000 0.075 0.000 1.133 82 A HN 0.913 nan 8.150 nan 0.000 0.933 83 A N 0.454 123.389 122.820 0.192 0.000 2.407 83 A HA 0.583 4.902 4.320 -0.002 0.000 0.248 83 A C 0.785 178.546 177.584 0.296 0.000 1.082 83 A CA 0.420 52.581 52.037 0.208 0.000 0.785 83 A CB -0.077 19.026 19.000 0.171 0.000 1.020 83 A HN 1.758 nan 8.150 nan 0.000 0.489 84 M N 1.416 121.155 119.600 0.232 0.000 2.163 84 M HA 0.548 5.027 4.480 -0.002 0.000 0.305 84 M C -0.311 176.175 176.300 0.311 0.000 1.166 84 M CA -0.621 54.816 55.300 0.228 0.000 1.132 84 M CB 0.195 32.891 32.600 0.160 0.000 1.413 84 M HN 0.452 nan 8.290 nan 0.000 0.478 85 L N 2.141 123.518 121.223 0.255 0.000 2.361 85 L HA 0.296 4.635 4.340 -0.002 0.000 0.278 85 L C 0.460 177.474 176.870 0.240 0.000 1.113 85 L CA 0.665 55.661 54.840 0.261 0.000 0.849 85 L CB 0.216 42.408 42.059 0.221 0.000 1.155 85 L HN 0.924 nan 8.230 nan 0.000 0.452 86 R N 3.782 124.443 120.500 0.268 0.000 4.142 86 R HA 0.054 4.393 4.340 -0.002 0.000 0.135 86 R C -0.559 175.857 176.300 0.194 0.000 0.823 86 R CA -0.150 56.071 56.100 0.202 0.000 0.963 86 R CB -0.244 30.167 30.300 0.184 0.000 1.474 86 R HN 0.553 nan 8.270 nan 0.000 0.460 87 Y N 2.714 123.079 120.300 0.109 0.000 2.426 87 Y HA 0.258 4.807 4.550 -0.002 0.000 0.344 87 Y C -0.621 175.306 175.900 0.045 0.000 1.256 87 Y CA 0.606 58.743 58.100 0.062 0.000 1.451 87 Y CB 0.609 39.084 38.460 0.027 0.000 1.342 87 Y HN -0.035 nan 8.280 nan 0.000 0.600 88 K N 2.891 122.793 120.400 -0.830 0.000 2.502 88 K HA 0.737 5.056 4.320 -0.002 0.000 0.257 88 K C -1.280 174.796 176.600 -0.873 0.000 0.938 88 K CA -0.569 55.313 56.287 -0.675 0.000 0.819 88 K CB 2.048 34.427 32.500 -0.202 0.000 1.333 88 K HN 0.636 nan 8.250 nan 0.000 0.434 89 A N 2.017 124.411 122.820 -0.710 0.000 2.602 89 A HA 0.202 4.521 4.320 -0.002 0.000 0.238 89 A C -1.361 176.077 177.584 -0.243 0.000 0.863 89 A CA -0.674 51.142 52.037 -0.369 0.000 1.148 89 A CB -0.160 18.743 19.000 -0.161 0.000 1.227 89 A HN 0.697 nan 8.150 nan 0.000 0.460 90 W N -0.250 120.980 121.300 -0.117 0.000 2.257 90 W HA 0.344 5.003 4.660 -0.001 0.000 0.337 90 W C 1.316 177.816 176.519 -0.031 0.000 1.321 90 W CA 0.419 57.712 57.345 -0.086 0.000 1.267 90 W CB 0.675 30.072 29.460 -0.106 0.000 1.187 90 W HN 0.396 nan 8.180 nan 0.000 0.565 91 A N 1.755 124.724 122.820 0.248 0.000 2.016 91 A HA -0.011 4.308 4.320 -0.002 0.000 0.217 91 A C 0.461 178.142 177.584 0.163 0.000 1.162 91 A CA 0.984 53.121 52.037 0.166 0.000 0.662 91 A CB -0.115 18.972 19.000 0.145 0.000 0.812 91 A HN 0.598 nan 8.150 nan 0.000 0.450 92 E N -0.921 119.411 120.200 0.221 0.000 2.256 92 E HA 0.284 4.633 4.350 -0.002 0.000 0.268 92 E C 0.727 177.371 176.600 0.072 0.000 0.877 92 E CA -0.340 56.135 56.400 0.124 0.000 0.757 92 E CB 1.286 31.055 29.700 0.115 0.000 1.183 92 E HN 0.303 nan 8.360 nan 0.000 0.418 93 E N 1.602 121.779 120.200 -0.037 0.000 2.150 93 E HA -0.046 4.303 4.350 -0.002 0.000 0.193 93 E C -0.114 176.384 176.600 -0.171 0.000 0.985 93 E CA 0.684 57.009 56.400 -0.125 0.000 0.814 93 E CB -0.002 29.637 29.700 -0.100 0.000 0.752 93 E HN 0.263 nan 8.360 nan 0.000 0.466 94 S N -1.179 114.434 115.700 -0.146 0.000 2.543 94 S HA 0.547 5.016 4.470 -0.002 0.000 0.274 94 S C -1.329 173.152 174.600 -0.198 0.000 1.149 94 S CA -1.045 57.077 58.200 -0.129 0.000 0.866 94 S CB 0.693 63.768 63.200 -0.208 0.000 1.111 94 S HN 0.108 nan 8.310 nan 0.000 0.457 95 Y N -0.313 119.850 120.300 -0.228 0.000 2.446 95 Y HA 0.703 5.252 4.550 -0.002 0.000 0.338 95 Y C 0.090 175.748 175.900 -0.403 0.000 1.055 95 Y CA -0.860 57.086 58.100 -0.257 0.000 1.101 95 Y CB 1.857 40.115 38.460 -0.336 0.000 1.221 95 Y HN 0.968 nan 8.280 nan 0.000 0.460 96 c N 2.764 121.284 118.600 -0.133 0.000 2.441 96 c HA 0.627 5.196 4.570 -0.002 0.000 0.318 96 c C -0.293 173.946 174.090 0.248 0.000 1.222 96 c CA -1.138 55.060 56.329 -0.218 0.000 1.474 96 c CB 0.696 42.835 42.510 -0.618 0.000 2.125 96 c HN 0.581 nan 8.230 nan 0.000 0.479 97 V N 4.313 124.285 119.914 0.096 0.000 2.811 97 V HA 0.382 4.501 4.120 -0.002 0.000 0.302 97 V C -0.360 176.025 176.094 0.484 0.000 1.063 97 V CA 0.094 62.506 62.300 0.186 0.000 1.088 97 V CB 0.410 32.193 31.823 -0.067 0.000 0.982 97 V HN 0.904 nan 8.190 nan 0.000 0.485 98 Y N 3.555 124.022 120.300 0.278 0.000 2.592 98 Y HA 0.759 5.308 4.550 -0.002 0.000 0.334 98 Y C -1.202 174.816 175.900 0.196 0.000 1.136 98 Y CA -2.062 56.178 58.100 0.232 0.000 1.042 98 Y CB 1.362 39.823 38.460 0.001 0.000 1.325 98 Y HN 0.578 nan 8.280 nan 0.000 0.457 99 F N 1.121 121.097 119.950 0.045 0.000 2.639 99 F HA 0.909 5.434 4.527 -0.002 0.000 0.339 99 F C -1.449 174.494 175.800 0.239 0.000 1.071 99 F CA -1.493 56.520 58.000 0.021 0.000 0.994 99 F CB 2.020 41.122 39.000 0.170 0.000 1.341 99 F HN 0.654 nan 8.300 nan 0.000 0.498 100 K N -0.574 120.114 120.400 0.481 0.000 2.427 100 K HA 0.408 4.727 4.320 -0.002 0.000 0.252 100 K C 0.015 176.927 176.600 0.520 0.000 0.931 100 K CA -0.134 56.361 56.287 0.346 0.000 0.793 100 K CB 1.909 34.522 32.500 0.188 0.000 1.211 100 K HN 0.768 nan 8.250 nan 0.000 0.426 101 S N 0.460 116.444 115.700 0.474 0.000 2.504 101 S HA -0.260 4.209 4.470 -0.002 0.000 0.257 101 S C 1.543 176.267 174.600 0.207 0.000 0.986 101 S CA 1.787 60.233 58.200 0.410 0.000 0.965 101 S CB -0.784 62.703 63.200 0.478 0.000 0.744 101 S HN 0.850 nan 8.310 nan 0.000 0.523 102 T N 0.908 115.545 114.554 0.137 0.000 3.044 102 T HA 0.165 4.514 4.350 -0.002 0.000 0.255 102 T C 0.247 174.926 174.700 -0.035 0.000 1.073 102 T CA 0.628 62.737 62.100 0.015 0.000 1.125 102 T CB -0.493 68.413 68.868 0.063 0.000 0.908 102 T HN 0.819 nan 8.240 nan 0.000 0.480 103 N N -0.249 118.469 118.700 0.029 0.000 2.708 103 N HA 0.329 5.068 4.740 -0.002 0.000 0.257 103 N C -1.267 174.247 175.510 0.005 0.000 1.373 103 N CA -1.052 51.993 53.050 -0.008 0.000 0.843 103 N CB 0.283 38.774 38.487 0.007 0.000 1.503 103 N HN -0.017 nan 8.380 nan 0.000 0.504 104 N N -0.614 118.052 118.700 -0.057 0.000 2.441 104 N HA 0.063 4.802 4.740 -0.002 0.000 0.225 104 N C -0.852 174.722 175.510 0.106 0.000 1.208 104 N CA -0.160 52.839 53.050 -0.085 0.000 0.847 104 N CB 0.196 38.578 38.487 -0.176 0.000 1.121 104 N HN 0.244 nan 8.380 nan 0.000 0.479 105 K N 0.501 121.004 120.400 0.171 0.000 2.156 105 K HA 0.179 4.498 4.320 -0.002 0.000 0.271 105 K C -0.523 176.316 176.600 0.398 0.000 0.995 105 K CA -0.490 55.947 56.287 0.250 0.000 0.890 105 K CB 0.803 33.385 32.500 0.137 0.000 1.073 105 K HN 0.138 nan 8.250 nan 0.000 0.454 106 W N 3.586 124.930 121.300 0.073 0.000 2.345 106 W HA 0.252 4.911 4.660 -0.002 0.000 0.308 106 W C 0.801 177.312 176.519 -0.013 0.000 1.273 106 W CA -0.363 57.023 57.345 0.068 0.000 1.243 106 W CB 0.096 29.615 29.460 0.099 0.000 1.260 106 W HN 0.340 nan 8.180 nan 0.000 0.509 107 R N 1.550 122.047 120.500 -0.005 0.000 2.943 107 R HA 0.762 5.101 4.340 -0.002 0.000 0.246 107 R C -0.436 175.862 176.300 -0.004 0.000 1.201 107 R CA -1.077 54.941 56.100 -0.137 0.000 1.056 107 R CB 1.695 31.629 30.300 -0.611 0.000 1.243 107 R HN 0.356 nan 8.270 nan 0.000 0.498 108 S N 0.424 116.281 115.700 0.261 0.000 2.614 108 S HA 0.645 5.114 4.470 -0.002 0.000 0.288 108 S C -0.901 174.092 174.600 0.656 0.000 1.137 108 S CA -0.994 57.468 58.200 0.435 0.000 0.992 108 S CB 2.311 65.751 63.200 0.399 0.000 1.026 108 S HN 0.571 nan 8.310 nan 0.000 0.486 109 R N 1.156 122.030 120.500 0.623 0.000 2.795 109 R HA 0.795 5.134 4.340 -0.002 0.000 0.275 109 R C -0.408 175.970 176.300 0.130 0.000 0.981 109 R CA -0.420 55.886 56.100 0.344 0.000 0.917 109 R CB 1.719 31.997 30.300 -0.037 0.000 1.202 109 R HN 1.019 nan 8.270 nan 0.000 0.469 110 A N 1.733 124.415 122.820 -0.229 0.000 2.498 110 A HA 0.080 4.399 4.320 -0.002 0.000 0.239 110 A C 1.041 178.571 177.584 -0.090 0.000 1.068 110 A CA -0.247 51.458 52.037 -0.554 0.000 0.766 110 A CB -0.179 18.545 19.000 -0.459 0.000 1.003 110 A HN 1.024 nan 8.150 nan 0.000 0.497 111 c N 1.331 119.829 118.600 -0.171 0.000 2.413 111 c HA -0.113 4.456 4.570 -0.002 0.000 0.277 111 c C 2.410 176.546 174.090 0.076 0.000 1.228 111 c CA 1.071 57.346 56.329 -0.091 0.000 1.731 111 c CB -1.305 41.029 42.510 -0.294 0.000 2.042 111 c HN 0.950 nan 8.230 nan 0.000 0.468 112 R N -0.277 120.217 120.500 -0.010 0.000 2.395 112 R HA 0.068 4.407 4.340 -0.002 0.000 0.202 112 R C 0.730 177.066 176.300 0.060 0.000 1.088 112 R CA 0.160 56.274 56.100 0.023 0.000 1.090 112 R CB -0.265 30.021 30.300 -0.025 0.000 0.876 112 R HN 0.609 nan 8.270 nan 0.000 0.477 113 M N -0.544 119.131 119.600 0.124 0.000 2.474 113 M HA 0.367 4.846 4.480 -0.002 0.000 0.238 113 M C -0.102 176.252 176.300 0.089 0.000 1.111 113 M CA -0.229 55.100 55.300 0.050 0.000 1.025 113 M CB 0.994 33.566 32.600 -0.047 0.000 1.348 113 M HN -0.099 nan 8.290 nan 0.000 0.579 114 M N 0.196 119.741 119.600 -0.092 0.000 2.530 114 M HA 0.748 5.227 4.480 -0.002 0.000 0.307 114 M C -1.269 174.774 176.300 -0.428 0.000 1.161 114 M CA -0.656 54.552 55.300 -0.152 0.000 0.903 114 M CB 2.346 34.879 32.600 -0.112 0.000 1.711 114 M HN 0.713 nan 8.290 nan 0.000 0.451 115 A N 1.551 124.045 122.820 -0.543 0.000 2.564 115 A HA 0.588 4.907 4.320 -0.002 0.000 0.291 115 A C -1.389 175.895 177.584 -0.499 0.000 1.102 115 A CA -0.839 50.776 52.037 -0.704 0.000 0.660 115 A CB 1.393 19.712 19.000 -1.135 0.000 1.283 115 A HN 0.772 nan 8.150 nan 0.000 0.430 116 Q N -1.141 118.269 119.800 -0.650 0.000 2.492 116 Q HA 0.666 5.005 4.340 -0.002 0.000 0.184 116 Q C -0.780 175.152 176.000 -0.113 0.000 1.126 116 Q CA 0.452 55.875 55.803 -0.634 0.000 1.196 116 Q CB 0.282 28.173 28.738 -1.411 0.000 1.240 116 Q HN 0.990 nan 8.270 nan 0.000 0.651 117 F N -4.173 115.748 119.950 -0.049 0.000 2.799 117 F HA 0.528 5.054 4.527 -0.002 0.000 0.316 117 F C -1.802 174.295 175.800 0.495 0.000 1.155 117 F CA -1.319 56.845 58.000 0.273 0.000 0.916 117 F CB 0.547 39.656 39.000 0.181 0.000 1.294 117 F HN 0.126 nan 8.300 nan 0.000 0.447 118 V N 1.176 121.481 119.914 0.651 0.000 2.487 118 V HA 0.574 4.693 4.120 -0.002 0.000 0.298 118 V C -0.447 175.985 176.094 0.563 0.000 1.028 118 V CA -0.707 61.924 62.300 0.552 0.000 0.860 118 V CB 1.363 33.475 31.823 0.483 0.000 0.991 118 V HN 1.104 nan 8.190 nan 0.000 0.427 119 c N 3.987 122.950 118.600 0.604 0.000 2.358 119 c HA 0.907 5.476 4.570 -0.002 0.000 0.354 119 c C 0.154 174.628 174.090 0.641 0.000 1.183 119 c CA -0.423 56.267 56.329 0.603 0.000 2.150 119 c CB 0.919 43.863 42.510 0.723 0.000 2.361 119 c HN 1.099 nan 8.230 nan 0.000 0.535 120 E N 0.698 121.265 120.200 0.611 0.000 2.407 120 E HA 0.795 5.144 4.350 -0.002 0.000 0.279 120 E C -1.255 175.540 176.600 0.324 0.000 1.012 120 E CA -0.620 56.033 56.400 0.422 0.000 0.800 120 E CB 1.463 31.274 29.700 0.184 0.000 1.276 120 E HN 0.649 nan 8.360 nan 0.000 0.452 121 F N -1.081 118.886 119.950 0.028 0.000 2.831 121 F HA 0.495 5.021 4.527 -0.002 0.000 0.318 121 F C -1.567 174.060 175.800 -0.289 0.000 1.174 121 F CA -1.080 56.862 58.000 -0.097 0.000 0.918 121 F CB 0.947 39.832 39.000 -0.192 0.000 1.364 121 F HN 0.656 nan 8.300 nan 0.000 0.475 122 Q N 2.259 121.923 119.800 -0.227 0.000 2.241 122 Q HA 0.777 5.116 4.340 -0.002 0.000 0.262 122 Q C 0.070 175.977 176.000 -0.155 0.000 1.014 122 Q CA -0.788 54.663 55.803 -0.587 0.000 0.885 122 Q CB 1.944 30.232 28.738 -0.751 0.000 1.311 122 Q HN 1.985 nan 8.270 nan 0.000 0.461 123 A N 0.000 122.688 122.820 -0.220 0.000 2.254 123 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 123 A CA 0.000 52.004 52.037 -0.056 0.000 0.836 123 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486