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 1ixx_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 0.000 176.322 176.300 0.036 0.000 2.045 1 D CA 0.000 54.012 54.000 0.020 0.000 0.868 1 D CB 0.000 40.814 40.800 0.024 0.000 0.688 2 c N 2.892 121.508 118.600 0.027 0.000 2.634 2 c HA 0.316 4.888 4.570 0.002 0.000 0.417 2 c C -1.290 172.859 174.090 0.097 0.000 1.334 2 c CA -0.767 55.589 56.329 0.045 0.000 1.829 2 c CB -0.486 42.073 42.510 0.081 0.000 2.665 2 c HN 0.482 nan 8.230 nan 0.000 0.614 3 P HA 0.089 nan 4.420 nan 0.000 0.272 3 P C -0.305 177.129 177.300 0.224 0.000 1.254 3 P CA -0.040 63.109 63.100 0.081 0.000 0.795 3 P CB 0.275 31.934 31.700 -0.069 0.000 1.022 4 S N 2.324 118.143 115.700 0.199 0.000 2.752 4 S HA 0.062 4.533 4.470 0.002 0.000 0.329 4 S C 0.543 175.309 174.600 0.276 0.000 1.204 4 S CA 1.071 59.389 58.200 0.198 0.000 1.252 4 S CB -1.053 62.233 63.200 0.143 0.000 1.053 4 S HN 0.878 nan 8.310 nan 0.000 0.533 5 D N 0.651 121.191 120.400 0.233 0.000 2.895 5 D HA -0.160 4.481 4.640 0.002 0.000 0.197 5 D C -0.977 175.390 176.300 0.112 0.000 0.971 5 D CA 0.272 54.358 54.000 0.144 0.000 0.997 5 D CB -1.735 39.101 40.800 0.059 0.000 1.049 5 D HN 0.535 nan 8.370 nan 0.000 0.450 6 W N 1.739 123.067 121.300 0.046 0.000 2.438 6 W HA 0.674 5.336 4.660 0.003 0.000 0.324 6 W C 0.756 177.314 176.519 0.065 0.000 1.119 6 W CA -0.255 57.120 57.345 0.050 0.000 1.221 6 W CB 1.562 31.054 29.460 0.053 0.000 1.253 6 W HN -0.129 nan 8.180 nan 0.000 0.555 7 S N 1.335 117.203 115.700 0.280 0.000 2.610 7 S HA 0.495 4.966 4.470 0.002 0.000 0.273 7 S C -0.360 174.501 174.600 0.435 0.000 1.274 7 S CA -0.698 57.701 58.200 0.332 0.000 1.023 7 S CB 1.540 64.946 63.200 0.344 0.000 0.962 7 S HN 0.349 nan 8.310 nan 0.000 0.523 8 S N 1.204 117.113 115.700 0.349 0.000 2.473 8 S HA 0.659 5.131 4.470 0.002 0.000 0.307 8 S C -1.714 172.939 174.600 0.088 0.000 1.094 8 S CA -0.556 57.784 58.200 0.234 0.000 1.070 8 S CB 0.608 63.869 63.200 0.102 0.000 1.019 8 S HN 0.639 nan 8.310 nan 0.000 0.480 9 Y N 3.220 123.489 120.300 -0.052 0.000 2.401 9 Y HA 0.337 4.889 4.550 0.002 0.000 0.330 9 Y C -0.441 175.452 175.900 -0.012 0.000 1.071 9 Y CA -0.595 57.285 58.100 -0.368 0.000 1.049 9 Y CB 1.008 38.735 38.460 -1.221 0.000 1.239 9 Y HN 0.777 nan 8.280 nan 0.000 0.437 10 E N 4.323 124.126 120.200 -0.663 0.000 2.149 10 E HA -0.238 4.113 4.350 0.002 0.000 0.191 10 E C 1.058 177.663 176.600 0.008 0.000 1.384 10 E CA 1.568 57.733 56.400 -0.392 0.000 0.698 10 E CB -1.495 27.880 29.700 -0.541 0.000 1.086 10 E HN 1.382 nan 8.360 nan 0.000 0.338 11 G N 0.197 108.986 108.800 -0.018 0.000 2.168 11 G HA2 -0.345 3.617 3.960 0.002 0.000 0.257 11 G HA3 -0.345 3.617 3.960 0.002 0.000 0.257 11 G C -0.052 174.777 174.900 -0.118 0.000 0.997 11 G CA 1.025 46.108 45.100 -0.029 0.000 0.708 11 G HN 0.583 nan 8.290 nan 0.000 0.520 12 H N -1.552 117.468 119.070 -0.083 0.000 2.679 12 H HA 0.688 5.245 4.556 0.002 0.000 0.367 12 H C -0.133 174.983 175.328 -0.353 0.000 1.162 12 H CA -0.328 55.568 56.048 -0.253 0.000 1.181 12 H CB 1.649 31.230 29.762 -0.302 0.000 1.693 12 H HN 0.281 nan 8.280 nan 0.000 0.538 13 c N 2.759 120.995 118.600 -0.608 0.000 2.382 13 c HA 0.553 5.125 4.570 0.002 0.000 0.327 13 c C -0.925 172.993 174.090 -0.287 0.000 1.250 13 c CA -0.773 55.275 56.329 -0.468 0.000 1.707 13 c CB -0.952 40.873 42.510 -1.143 0.000 2.272 13 c HN 0.637 nan 8.230 nan 0.000 0.506 14 Y N 0.935 121.427 120.300 0.320 0.000 2.545 14 Y HA 0.710 5.261 4.550 0.002 0.000 0.348 14 Y C -0.013 175.864 175.900 -0.038 0.000 1.002 14 Y CA -0.919 57.355 58.100 0.289 0.000 1.039 14 Y CB 1.512 40.163 38.460 0.319 0.000 1.271 14 Y HN 0.598 nan 8.280 nan 0.000 0.467 15 K N 2.741 123.042 120.400 -0.165 0.000 2.587 15 K HA 0.481 4.802 4.320 0.002 0.000 0.256 15 K C -3.501 172.815 176.600 -0.473 0.000 0.974 15 K CA -1.698 54.179 56.287 -0.684 0.000 0.855 15 K CB 2.296 33.684 32.500 -1.855 0.000 1.292 15 K HN 0.220 nan 8.250 nan 0.000 0.444 16 P HA 0.356 nan 4.420 nan 0.000 0.282 16 P C -1.254 175.885 177.300 -0.268 0.000 1.249 16 P CA -0.300 62.723 63.100 -0.128 0.000 0.806 16 P CB 0.482 32.146 31.700 -0.060 0.000 0.984 17 F N -0.136 119.710 119.950 -0.174 0.000 2.546 17 F HA 0.270 4.798 4.527 0.002 0.000 0.320 17 F C 1.528 176.911 175.800 -0.696 0.000 1.076 17 F CA -0.150 57.588 58.000 -0.436 0.000 0.928 17 F CB 1.709 40.085 39.000 -1.040 0.000 1.189 17 F HN 0.227 nan 8.300 nan 0.000 0.465 18 S N -1.078 114.229 115.700 -0.656 0.000 2.470 18 S HA 0.034 4.505 4.470 0.002 0.000 0.222 18 S C 0.514 174.813 174.600 -0.502 0.000 1.024 18 S CA -0.056 57.559 58.200 -0.974 0.000 0.931 18 S CB -0.191 62.392 63.200 -1.027 0.000 0.791 18 S HN 0.653 nan 8.310 nan 0.000 0.513 19 E N 3.546 123.559 120.200 -0.312 0.000 2.265 19 E HA 0.202 4.553 4.350 0.002 0.000 0.272 19 E C -2.681 173.857 176.600 -0.103 0.000 1.067 19 E CA -2.204 54.083 56.400 -0.188 0.000 0.900 19 E CB 0.513 30.134 29.700 -0.132 0.000 1.017 19 E HN 0.208 nan 8.360 nan 0.000 0.431 20 P HA 0.074 nan 4.420 nan 0.000 0.271 20 P C -1.049 176.246 177.300 -0.007 0.000 1.220 20 P CA 0.349 63.404 63.100 -0.075 0.000 0.768 20 P CB 0.666 32.276 31.700 -0.149 0.000 0.848 21 K N 1.854 122.289 120.400 0.058 0.000 2.509 21 K HA 0.372 4.694 4.320 0.002 0.000 0.266 21 K C -0.121 176.567 176.600 0.146 0.000 0.987 21 K CA -0.994 55.300 56.287 0.012 0.000 0.868 21 K CB 1.314 33.735 32.500 -0.131 0.000 1.421 21 K HN 0.370 nan 8.250 nan 0.000 0.444 22 N N -0.606 118.148 118.700 0.089 0.000 2.347 22 N HA -0.004 4.737 4.740 0.002 0.000 0.253 22 N C 0.598 176.066 175.510 -0.071 0.000 1.274 22 N CA -0.339 52.824 53.050 0.188 0.000 0.941 22 N CB 0.148 38.670 38.487 0.059 0.000 1.200 22 N HN 0.719 nan 8.380 nan 0.000 0.514 23 W N 0.369 121.293 121.300 -0.627 0.000 2.315 23 W HA -0.160 4.501 4.660 0.001 0.000 0.323 23 W C 2.307 178.467 176.519 -0.597 0.000 1.233 23 W CA 3.177 59.833 57.345 -1.148 0.000 1.267 23 W CB -0.784 27.883 29.460 -1.322 0.000 1.160 23 W HN 0.701 nan 8.180 nan 0.000 0.474 24 A N 0.150 122.882 122.820 -0.146 0.000 1.892 24 A HA -0.286 4.035 4.320 0.002 0.000 0.218 24 A C 1.689 179.073 177.584 -0.334 0.000 1.188 24 A CA 2.393 54.332 52.037 -0.164 0.000 0.631 24 A CB -1.178 17.820 19.000 -0.004 0.000 0.822 24 A HN 0.371 nan 8.150 nan 0.000 0.447 25 D N -0.215 120.017 120.400 -0.279 0.000 2.178 25 D HA 0.016 4.657 4.640 0.002 0.000 0.202 25 D C 2.162 178.232 176.300 -0.384 0.000 0.974 25 D CA 1.387 55.239 54.000 -0.245 0.000 0.841 25 D CB -0.412 40.294 40.800 -0.158 0.000 0.953 25 D HN 0.452 nan 8.370 nan 0.000 0.478 26 A N 0.792 123.222 122.820 -0.651 0.000 1.930 26 A HA -0.165 4.156 4.320 0.002 0.000 0.217 26 A C 2.121 179.226 177.584 -0.800 0.000 1.175 26 A CA 1.678 53.042 52.037 -1.121 0.000 0.627 26 A CB -0.363 17.833 19.000 -1.339 0.000 0.815 26 A HN 0.152 nan 8.150 nan 0.000 0.443 27 E N 0.885 120.591 120.200 -0.823 0.000 2.047 27 E HA -0.205 4.146 4.350 0.002 0.000 0.191 27 E C 1.828 178.243 176.600 -0.309 0.000 0.987 27 E CA 1.770 57.780 56.400 -0.650 0.000 0.799 27 E CB -0.457 28.609 29.700 -1.057 0.000 0.752 27 E HN 0.552 nan 8.360 nan 0.000 0.449 28 N N -0.567 117.972 118.700 -0.268 0.000 2.084 28 N HA -0.187 4.554 4.740 0.002 0.000 0.190 28 N C 1.666 177.115 175.510 -0.101 0.000 1.030 28 N CA 1.504 54.467 53.050 -0.145 0.000 0.849 28 N CB -0.609 37.809 38.487 -0.113 0.000 1.012 28 N HN 0.288 nan 8.380 nan 0.000 0.423 29 F N 0.812 120.621 119.950 -0.234 0.000 2.091 29 F HA -0.248 4.280 4.527 0.002 0.000 0.299 29 F C 2.303 178.040 175.800 -0.105 0.000 1.103 29 F CA 1.498 59.397 58.000 -0.170 0.000 1.228 29 F CB -0.681 38.198 39.000 -0.201 0.000 0.984 29 F HN 0.143 nan 8.300 nan 0.000 0.477 30 c N 0.298 118.953 118.600 0.092 0.000 2.422 30 c HA -0.180 4.391 4.570 0.002 0.000 0.279 30 c C 2.918 176.994 174.090 -0.023 0.000 1.305 30 c CA 1.697 58.110 56.329 0.140 0.000 1.757 30 c CB -1.707 40.938 42.510 0.225 0.000 1.962 30 c HN 0.744 nan 8.230 nan 0.000 0.499 31 T N -0.807 113.669 114.554 -0.129 0.000 2.812 31 T HA -0.181 4.170 4.350 0.002 0.000 0.264 31 T C 1.519 176.099 174.700 -0.200 0.000 1.042 31 T CA 1.217 63.198 62.100 -0.198 0.000 1.140 31 T CB -0.499 68.259 68.868 -0.184 0.000 0.870 31 T HN 0.644 nan 8.240 nan 0.000 0.445 32 Q N 0.307 119.972 119.800 -0.225 0.000 2.500 32 Q HA 0.016 4.357 4.340 0.002 0.000 0.213 32 Q C 2.225 178.063 176.000 -0.271 0.000 0.974 32 Q CA 0.715 56.370 55.803 -0.246 0.000 0.918 32 Q CB -0.155 28.420 28.738 -0.271 0.000 0.980 32 Q HN 0.499 nan 8.270 nan 0.000 0.505 33 Q N -0.375 119.273 119.800 -0.252 0.000 2.163 33 Q HA -0.001 4.340 4.340 0.002 0.000 0.198 33 Q C 0.101 176.026 176.000 -0.125 0.000 0.954 33 Q CA 1.003 56.725 55.803 -0.135 0.000 0.851 33 Q CB 0.541 29.342 28.738 0.105 0.000 0.928 33 Q HN 0.315 nan 8.270 nan 0.000 0.459 34 H N -2.592 116.267 119.070 -0.352 0.000 2.935 34 H HA 0.466 5.023 4.556 0.002 0.000 0.297 34 H C -1.684 173.367 175.328 -0.462 0.000 1.423 34 H CA -0.280 55.441 56.048 -0.547 0.000 1.161 34 H CB 0.598 29.692 29.762 -1.113 0.000 1.841 34 H HN 0.064 nan 8.280 nan 0.000 0.506 35 A N 0.135 122.492 122.820 -0.772 0.000 2.477 35 A HA 0.441 4.763 4.320 0.002 0.000 0.246 35 A C 1.353 178.866 177.584 -0.119 0.000 1.078 35 A CA 0.835 52.631 52.037 -0.401 0.000 0.770 35 A CB -0.722 18.004 19.000 -0.456 0.000 1.011 35 A HN 1.596 nan 8.150 nan 0.000 0.494 36 G N 1.601 110.341 108.800 -0.099 0.000 2.153 36 G HA2 -0.004 3.957 3.960 0.002 0.000 0.252 36 G HA3 -0.004 3.957 3.960 0.002 0.000 0.252 36 G C 0.707 175.621 174.900 0.023 0.000 0.994 36 G CA 0.565 45.675 45.100 0.018 0.000 0.698 36 G HN 1.884 nan 8.290 nan 0.000 0.521 37 G N -0.401 108.316 108.800 -0.139 0.000 2.353 37 G HA2 0.596 4.557 3.960 0.002 0.000 0.284 37 G HA3 0.596 4.557 3.960 0.002 0.000 0.284 37 G C -0.317 174.404 174.900 -0.299 0.000 1.172 37 G CA -0.195 44.895 45.100 -0.016 0.000 0.854 37 G HN 0.463 nan 8.290 nan 0.000 0.485 38 H N 0.597 119.808 119.070 0.235 0.000 2.960 38 H HA 0.278 4.835 4.556 0.002 0.000 0.323 38 H C -0.816 174.639 175.328 0.211 0.000 1.326 38 H CA -0.809 55.334 56.048 0.159 0.000 1.124 38 H CB 1.746 31.595 29.762 0.145 0.000 1.853 38 H HN 0.321 nan 8.280 nan 0.000 0.536 39 L N 1.526 122.908 121.223 0.264 0.000 2.461 39 L HA 0.026 4.367 4.340 0.002 0.000 0.272 39 L C 0.748 177.803 176.870 0.308 0.000 1.197 39 L CA 0.339 55.316 54.840 0.229 0.000 0.836 39 L CB 0.437 42.504 42.059 0.014 0.000 1.105 39 L HN 0.405 nan 8.230 nan 0.000 0.477 40 V N 4.254 124.389 119.914 0.368 0.000 3.061 40 V HA 0.202 4.323 4.120 0.002 0.000 0.306 40 V C 0.296 176.519 176.094 0.214 0.000 1.118 40 V CA 0.477 63.009 62.300 0.388 0.000 1.231 40 V CB 1.127 33.258 31.823 0.512 0.000 0.956 40 V HN 1.054 nan 8.190 nan 0.000 0.499 41 S N 6.585 122.451 115.700 0.276 0.000 2.557 41 S HA 0.683 5.154 4.470 0.002 0.000 0.291 41 S C -1.133 173.718 174.600 0.418 0.000 1.116 41 S CA -0.757 57.550 58.200 0.178 0.000 0.992 41 S CB 1.442 64.751 63.200 0.182 0.000 1.028 41 S HN 0.458 nan 8.310 nan 0.000 0.484 42 F N 1.850 121.899 119.950 0.164 0.000 2.408 42 F HA 0.561 5.089 4.527 0.002 0.000 0.344 42 F C 1.202 177.128 175.800 0.210 0.000 1.112 42 F CA -1.120 56.993 58.000 0.187 0.000 1.096 42 F CB 1.739 40.895 39.000 0.260 0.000 1.129 42 F HN 0.682 nan 8.300 nan 0.000 0.486 43 Q N 0.755 120.755 119.800 0.333 0.000 2.245 43 Q HA 0.184 4.525 4.340 0.002 0.000 0.236 43 Q C -0.201 175.895 176.000 0.161 0.000 0.842 43 Q CA 0.079 56.016 55.803 0.223 0.000 0.945 43 Q CB 0.910 29.747 28.738 0.166 0.000 1.122 43 Q HN 0.691 nan 8.270 nan 0.000 0.506 44 S N -3.029 112.749 115.700 0.130 0.000 2.615 44 S HA 0.402 4.873 4.470 0.002 0.000 0.269 44 S C 0.187 174.776 174.600 -0.018 0.000 1.161 44 S CA -0.409 57.826 58.200 0.059 0.000 0.817 44 S CB 1.071 64.306 63.200 0.058 0.000 1.131 44 S HN -0.101 nan 8.310 nan 0.000 0.467 45 S N 0.695 116.370 115.700 -0.042 0.000 2.402 45 S HA -0.048 4.423 4.470 0.002 0.000 0.229 45 S C 1.456 175.958 174.600 -0.164 0.000 1.021 45 S CA 1.603 59.744 58.200 -0.100 0.000 0.974 45 S CB -0.546 62.613 63.200 -0.069 0.000 0.800 45 S HN 0.758 nan 8.310 nan 0.000 0.484 46 E N 1.612 121.747 120.200 -0.109 0.000 2.031 46 E HA -0.144 4.207 4.350 0.002 0.000 0.193 46 E C 2.038 178.436 176.600 -0.336 0.000 0.994 46 E CA 1.166 57.494 56.400 -0.120 0.000 0.800 46 E CB -0.264 29.463 29.700 0.044 0.000 0.752 46 E HN 0.619 nan 8.360 nan 0.000 0.447 47 E N 0.099 120.074 120.200 -0.374 0.000 2.118 47 E HA -0.221 4.130 4.350 0.002 0.000 0.195 47 E C 1.926 178.096 176.600 -0.718 0.000 0.992 47 E CA 1.064 57.052 56.400 -0.687 0.000 0.804 47 E CB -0.103 29.454 29.700 -0.239 0.000 0.741 47 E HN 0.249 nan 8.360 nan 0.000 0.458 48 A N 1.329 123.685 122.820 -0.774 0.000 1.877 48 A HA -0.208 4.113 4.320 0.002 0.000 0.216 48 A C 1.869 178.990 177.584 -0.773 0.000 1.186 48 A CA 1.792 53.093 52.037 -1.226 0.000 0.620 48 A CB -0.488 17.961 19.000 -0.919 0.000 0.822 48 A HN 0.284 nan 8.150 nan 0.000 0.443 49 D N -1.130 118.981 120.400 -0.481 0.000 2.144 49 D HA -0.129 4.512 4.640 0.002 0.000 0.199 49 D C 1.623 177.707 176.300 -0.360 0.000 0.984 49 D CA 1.237 55.029 54.000 -0.346 0.000 0.834 49 D CB -0.386 40.282 40.800 -0.220 0.000 0.955 49 D HN 0.471 nan 8.370 nan 0.000 0.465 50 F N 1.886 121.500 119.950 -0.560 0.000 2.069 50 F HA -0.238 4.290 4.527 0.002 0.000 0.298 50 F C 2.220 177.712 175.800 -0.514 0.000 1.113 50 F CA 1.215 58.877 58.000 -0.564 0.000 1.214 50 F CB -0.491 37.967 39.000 -0.903 0.000 0.978 50 F HN -0.228 nan 8.300 nan 0.000 0.474 51 V N -0.144 119.340 119.914 -0.717 0.000 2.343 51 V HA -0.282 3.839 4.120 0.002 0.000 0.247 51 V C 2.437 178.214 176.094 -0.529 0.000 1.051 51 V CA 1.601 63.519 62.300 -0.636 0.000 1.036 51 V CB -0.882 30.745 31.823 -0.326 0.000 0.654 51 V HN 0.323 nan 8.190 nan 0.000 0.451 52 V N 0.088 119.656 119.914 -0.577 0.000 2.343 52 V HA -0.308 3.813 4.120 0.002 0.000 0.247 52 V C 2.433 178.398 176.094 -0.215 0.000 1.051 52 V CA 2.451 64.516 62.300 -0.392 0.000 1.036 52 V CB -0.686 30.916 31.823 -0.368 0.000 0.654 52 V HN 0.578 nan 8.190 nan 0.000 0.451 53 K N -0.143 120.075 120.400 -0.303 0.000 2.026 53 K HA -0.156 4.165 4.320 0.002 0.000 0.208 53 K C 2.257 178.701 176.600 -0.261 0.000 1.048 53 K CA 1.506 57.655 56.287 -0.230 0.000 0.929 53 K CB -0.206 32.135 32.500 -0.265 0.000 0.713 53 K HN 0.402 nan 8.250 nan 0.000 0.439 54 L N 0.553 121.488 121.223 -0.480 0.000 2.017 54 L HA -0.176 4.165 4.340 0.002 0.000 0.208 54 L C 2.422 179.073 176.870 -0.364 0.000 1.073 54 L CA 1.640 56.190 54.840 -0.483 0.000 0.745 54 L CB -0.542 41.101 42.059 -0.693 0.000 0.894 54 L HN 0.351 nan 8.230 nan 0.000 0.432 55 A N -0.449 122.156 122.820 -0.359 0.000 1.883 55 A HA -0.313 4.008 4.320 0.002 0.000 0.217 55 A C 2.093 179.519 177.584 -0.264 0.000 1.186 55 A CA 1.929 53.681 52.037 -0.475 0.000 0.624 55 A CB -1.011 17.564 19.000 -0.708 0.000 0.822 55 A HN 0.510 nan 8.150 nan 0.000 0.444 56 F N 0.513 120.352 119.950 -0.185 0.000 2.113 56 F HA -0.175 4.353 4.527 0.001 0.000 0.297 56 F C 2.646 178.389 175.800 -0.096 0.000 1.103 56 F CA 2.179 60.138 58.000 -0.068 0.000 1.248 56 F CB -0.345 38.621 39.000 -0.056 0.000 0.999 56 F HN 0.293 nan 8.300 nan 0.000 0.475 57 Q N -0.925 118.854 119.800 -0.035 0.000 2.234 57 Q HA -0.170 4.171 4.340 0.002 0.000 0.206 57 Q C 1.871 177.717 176.000 -0.257 0.000 0.980 57 Q CA 1.991 57.732 55.803 -0.105 0.000 0.869 57 Q CB -0.317 28.354 28.738 -0.112 0.000 0.912 57 Q HN 0.414 nan 8.270 nan 0.000 0.436 58 T N -0.786 113.540 114.554 -0.380 0.000 2.983 58 T HA 0.043 4.394 4.350 0.002 0.000 0.250 58 T C 0.646 174.862 174.700 -0.806 0.000 1.037 58 T CA 0.652 62.363 62.100 -0.649 0.000 1.142 58 T CB 0.128 68.493 68.868 -0.839 0.000 0.876 58 T HN 0.115 nan 8.240 nan 0.000 0.455 59 F N 0.739 120.599 119.950 -0.149 0.000 2.781 59 F HA 0.516 5.044 4.527 0.001 0.000 0.322 59 F C 1.558 177.254 175.800 -0.174 0.000 1.108 59 F CA -0.491 57.459 58.000 -0.084 0.000 1.179 59 F CB 0.045 39.108 39.000 0.104 0.000 1.072 59 F HN 0.332 nan 8.300 nan 0.000 0.545 60 G N 0.419 109.012 108.800 -0.345 0.000 2.528 60 G HA2 -0.312 3.650 3.960 0.002 0.000 0.262 60 G HA3 -0.312 3.650 3.960 0.002 0.000 0.262 60 G C -0.318 174.230 174.900 -0.587 0.000 1.200 60 G CA -0.143 44.499 45.100 -0.762 0.000 0.951 60 G HN 0.433 nan 8.290 nan 0.000 0.566 61 H N 1.664 120.584 119.070 -0.249 0.000 3.004 61 H HA 0.652 5.209 4.556 0.002 0.000 0.267 61 H C 0.174 175.559 175.328 0.095 0.000 1.165 61 H CA 1.172 57.299 56.048 0.132 0.000 1.450 61 H CB 0.242 30.119 29.762 0.192 0.000 1.488 61 H HN 0.770 nan 8.280 nan 0.000 0.478 62 S N 4.225 120.015 115.700 0.151 0.000 2.727 62 S HA 0.508 4.979 4.470 0.002 0.000 0.278 62 S C -0.982 173.583 174.600 -0.058 0.000 1.186 62 S CA -0.826 57.374 58.200 -0.001 0.000 0.836 62 S CB 0.932 63.984 63.200 -0.246 0.000 1.186 62 S HN 0.615 nan 8.310 nan 0.000 0.499 63 I N 0.131 120.483 120.570 -0.364 0.000 2.404 63 I HA 0.749 4.920 4.170 0.002 0.000 0.293 63 I C -1.624 174.054 176.117 -0.733 0.000 0.992 63 I CA -0.623 60.499 61.300 -0.296 0.000 1.149 63 I CB 1.191 39.023 38.000 -0.280 0.000 1.315 63 I HN 0.353 nan 8.210 nan 0.000 0.446 64 F N 3.679 123.289 119.950 -0.567 0.000 2.551 64 F HA 0.494 5.022 4.527 0.001 0.000 0.316 64 F C -0.393 175.189 175.800 -0.363 0.000 1.089 64 F CA -0.575 57.065 58.000 -0.600 0.000 0.915 64 F CB 1.384 39.897 39.000 -0.812 0.000 1.186 64 F HN 0.524 nan 8.300 nan 0.000 0.456 65 W N 3.563 124.927 121.300 0.107 0.000 2.190 65 W HA 0.508 5.169 4.660 0.003 0.000 0.330 65 W C -0.020 176.614 176.519 0.190 0.000 1.299 65 W CA -0.541 56.905 57.345 0.168 0.000 1.215 65 W CB 0.653 30.179 29.460 0.110 0.000 1.147 65 W HN 0.236 nan 8.180 nan 0.000 0.563 66 M N 1.742 121.632 119.600 0.484 0.000 2.644 66 M HA 0.333 4.814 4.480 0.002 0.000 0.316 66 M C 1.033 177.504 176.300 0.285 0.000 1.200 66 M CA -0.559 54.839 55.300 0.164 0.000 0.944 66 M CB 1.637 34.104 32.600 -0.221 0.000 1.691 66 M HN 0.621 nan 8.290 nan 0.000 0.471 67 G N 1.760 110.664 108.800 0.173 0.000 3.392 67 G HA2 0.372 4.333 3.960 0.002 0.000 0.247 67 G HA3 0.372 4.333 3.960 0.002 0.000 0.247 67 G C -0.817 174.236 174.900 0.254 0.000 1.161 67 G CA 0.120 45.413 45.100 0.322 0.000 1.739 67 G HN 0.314 nan 8.290 nan 0.000 0.619 68 L N 1.662 122.941 121.223 0.092 0.000 2.376 68 L HA 0.652 4.993 4.340 0.002 0.000 0.275 68 L C 0.021 176.532 176.870 -0.599 0.000 0.987 68 L CA -0.685 54.032 54.840 -0.205 0.000 0.828 68 L CB 1.981 43.906 42.059 -0.224 0.000 1.249 68 L HN 0.175 nan 8.230 nan 0.000 0.409 69 S N 2.235 117.437 115.700 -0.830 0.000 2.704 69 S HA 0.561 5.033 4.470 0.002 0.000 0.296 69 S C -0.122 174.083 174.600 -0.659 0.000 1.138 69 S CA -0.753 56.770 58.200 -1.127 0.000 0.875 69 S CB 1.540 63.560 63.200 -1.967 0.000 1.151 69 S HN 0.630 nan 8.310 nan 0.000 0.500 70 N N 0.347 118.703 118.700 -0.573 0.000 2.707 70 N HA -0.174 4.567 4.740 0.002 0.000 0.253 70 N C 1.313 176.625 175.510 -0.330 0.000 0.998 70 N CA 0.715 53.543 53.050 -0.370 0.000 0.751 70 N CB -1.258 37.053 38.487 -0.295 0.000 0.920 70 N HN 0.925 nan 8.380 nan 0.000 0.539 71 V N -3.490 116.131 119.914 -0.488 0.000 2.453 71 V HA -0.175 3.946 4.120 0.002 0.000 0.252 71 V C 1.390 177.194 176.094 -0.483 0.000 1.068 71 V CA 1.605 63.540 62.300 -0.609 0.000 1.070 71 V CB -0.376 30.861 31.823 -0.977 0.000 0.664 71 V HN 0.494 nan 8.190 nan 0.000 0.461 72 W N -0.093 121.253 121.300 0.076 0.000 2.714 72 W HA 0.426 5.087 4.660 0.001 0.000 0.353 72 W C 1.587 178.266 176.519 0.268 0.000 0.999 72 W CA -0.538 56.905 57.345 0.165 0.000 1.629 72 W CB -1.069 28.563 29.460 0.287 0.000 1.106 72 W HN 0.347 nan 8.180 nan 0.000 0.545 73 N N 1.312 120.129 118.700 0.195 0.000 2.166 73 N HA -0.189 4.552 4.740 0.002 0.000 0.186 73 N C 1.319 176.907 175.510 0.131 0.000 1.019 73 N CA 1.486 54.576 53.050 0.067 0.000 0.856 73 N CB -0.207 38.225 38.487 -0.092 0.000 0.993 73 N HN -0.024 nan 8.380 nan 0.000 0.426 74 Q N -0.479 119.391 119.800 0.116 0.000 2.246 74 Q HA 0.254 4.595 4.340 0.002 0.000 0.202 74 Q C -0.551 175.523 176.000 0.123 0.000 0.883 74 Q CA -0.119 55.743 55.803 0.098 0.000 0.952 74 Q CB 0.160 28.922 28.738 0.040 0.000 1.078 74 Q HN 0.312 nan 8.270 nan 0.000 0.493 75 C N 0.609 120.019 119.300 0.183 0.000 2.480 75 C HA 0.185 4.647 4.460 0.002 0.000 0.358 75 C C 0.896 175.893 174.990 0.010 0.000 1.309 75 C CA -0.821 58.218 59.018 0.035 0.000 2.465 75 C CB 0.247 27.918 27.740 -0.115 0.000 2.379 75 C HN 0.481 nan 8.230 nan 0.000 0.642 76 N N 0.573 119.208 118.700 -0.107 0.000 2.602 76 N HA 0.146 4.887 4.740 0.002 0.000 0.238 76 N C -1.416 174.022 175.510 -0.119 0.000 1.084 76 N CA -0.344 52.683 53.050 -0.038 0.000 0.952 76 N CB 0.278 38.749 38.487 -0.026 0.000 1.244 76 N HN 0.597 nan 8.380 nan 0.000 0.512 77 W N 2.578 123.888 121.300 0.016 0.000 2.311 77 W HA 0.297 4.958 4.660 0.002 0.000 0.310 77 W C 0.298 176.782 176.519 -0.057 0.000 1.274 77 W CA -0.430 56.904 57.345 -0.018 0.000 1.215 77 W CB 0.858 30.350 29.460 0.054 0.000 1.227 77 W HN 0.224 nan 8.180 nan 0.000 0.523 78 Q N 1.857 121.707 119.800 0.083 0.000 2.359 78 Q HA 0.276 4.617 4.340 0.002 0.000 0.274 78 Q C -1.243 174.778 176.000 0.035 0.000 1.074 78 Q CA -1.028 54.813 55.803 0.063 0.000 0.810 78 Q CB 2.137 30.916 28.738 0.070 0.000 1.342 78 Q HN 0.457 nan 8.270 nan 0.000 0.427 79 W N 1.204 122.560 121.300 0.093 0.000 2.272 79 W HA 0.087 4.748 4.660 0.002 0.000 0.318 79 W C 1.469 178.013 176.519 0.041 0.000 1.255 79 W CA -0.083 57.298 57.345 0.061 0.000 1.200 79 W CB 1.091 30.579 29.460 0.046 0.000 1.170 79 W HN 0.766 nan 8.180 nan 0.000 0.549 80 S N 0.208 116.085 115.700 0.295 0.000 2.500 80 S HA -0.270 4.201 4.470 0.002 0.000 0.239 80 S C 0.917 175.596 174.600 0.132 0.000 0.989 80 S CA 1.406 59.704 58.200 0.162 0.000 0.951 80 S CB -0.692 62.580 63.200 0.120 0.000 0.759 80 S HN 0.720 nan 8.310 nan 0.000 0.523 81 N N 0.201 118.993 118.700 0.154 0.000 2.230 81 N HA 0.470 5.211 4.740 0.002 0.000 0.202 81 N C 0.672 176.234 175.510 0.087 0.000 1.119 81 N CA 0.197 53.295 53.050 0.080 0.000 0.851 81 N CB 0.187 38.685 38.487 0.019 0.000 0.990 81 N HN 0.453 nan 8.380 nan 0.000 0.497 82 A N -1.015 121.894 122.820 0.148 0.000 2.905 82 A HA -0.132 4.189 4.320 0.002 0.000 0.260 82 A C 0.727 178.395 177.584 0.139 0.000 1.398 82 A CA 0.567 52.689 52.037 0.141 0.000 0.840 82 A CB -2.295 16.757 19.000 0.087 0.000 1.059 82 A HN 0.840 nan 8.150 nan 0.000 0.647 83 A N 0.392 123.305 122.820 0.155 0.000 2.407 83 A HA 0.599 4.920 4.320 0.002 0.000 0.248 83 A C 0.838 178.554 177.584 0.219 0.000 1.082 83 A CA 0.113 52.189 52.037 0.064 0.000 0.785 83 A CB 0.079 18.945 19.000 -0.223 0.000 1.020 83 A HN 0.848 nan 8.150 nan 0.000 0.489 84 M N 1.972 121.660 119.600 0.146 0.000 2.239 84 M HA 0.088 4.569 4.480 0.002 0.000 0.348 84 M C 0.100 176.573 176.300 0.289 0.000 1.239 84 M CA 0.278 55.691 55.300 0.188 0.000 1.114 84 M CB 0.351 33.021 32.600 0.118 0.000 1.641 84 M HN 0.624 nan 8.290 nan 0.000 0.453 85 L N 5.898 127.312 121.223 0.317 0.000 2.391 85 L HA 0.072 4.413 4.340 0.002 0.000 0.249 85 L C 1.372 178.390 176.870 0.246 0.000 1.308 85 L CA 0.028 55.078 54.840 0.350 0.000 1.209 85 L CB -0.308 41.896 42.059 0.243 0.000 1.401 85 L HN 0.735 nan 8.230 nan 0.000 0.416 86 R N 1.699 122.344 120.500 0.241 0.000 2.087 86 R HA -0.028 4.313 4.340 0.002 0.000 0.213 86 R C 0.477 176.900 176.300 0.206 0.000 1.137 86 R CA 0.012 56.223 56.100 0.185 0.000 1.022 86 R CB -0.421 29.968 30.300 0.148 0.000 0.920 86 R HN 0.265 nan 8.270 nan 0.000 0.451 87 Y N 2.410 122.778 120.300 0.113 0.000 2.377 87 Y HA 0.331 4.882 4.550 0.002 0.000 0.330 87 Y C -0.825 175.131 175.900 0.093 0.000 1.108 87 Y CA -0.469 57.683 58.100 0.087 0.000 1.308 87 Y CB 0.792 39.284 38.460 0.055 0.000 1.216 87 Y HN -0.026 nan 8.280 nan 0.000 0.518 88 K N 3.939 123.990 120.400 -0.581 0.000 2.316 88 K HA 0.793 5.114 4.320 0.002 0.000 0.251 88 K C -1.065 175.085 176.600 -0.749 0.000 0.934 88 K CA -0.325 55.677 56.287 -0.476 0.000 0.802 88 K CB 2.003 34.497 32.500 -0.011 0.000 1.171 88 K HN 0.574 nan 8.250 nan 0.000 0.426 89 A N 2.124 124.594 122.820 -0.583 0.000 3.165 89 A HA 0.233 4.554 4.320 0.002 0.000 0.212 89 A C -1.504 175.952 177.584 -0.213 0.000 0.935 89 A CA -0.744 51.093 52.037 -0.333 0.000 1.100 89 A CB -0.280 18.605 19.000 -0.191 0.000 1.260 89 A HN 0.668 nan 8.150 nan 0.000 0.532 90 W N -0.162 121.056 121.300 -0.137 0.000 2.181 90 W HA 0.435 5.096 4.660 0.002 0.000 0.335 90 W C 1.303 177.796 176.519 -0.043 0.000 1.310 90 W CA 0.511 57.795 57.345 -0.102 0.000 1.226 90 W CB 0.790 30.171 29.460 -0.132 0.000 1.155 90 W HN 0.452 nan 8.180 nan 0.000 0.565 91 A N 1.792 124.744 122.820 0.220 0.000 1.854 91 A HA -0.039 4.282 4.320 0.002 0.000 0.214 91 A C 0.422 178.100 177.584 0.157 0.000 1.192 91 A CA 1.112 53.242 52.037 0.155 0.000 0.611 91 A CB -0.296 18.795 19.000 0.152 0.000 0.832 91 A HN 0.633 nan 8.150 nan 0.000 0.442 92 E N -1.324 119.006 120.200 0.216 0.000 2.222 92 E HA 0.417 4.768 4.350 0.002 0.000 0.267 92 E C 0.122 176.778 176.600 0.093 0.000 0.884 92 E CA -0.302 56.172 56.400 0.122 0.000 0.764 92 E CB 1.827 31.555 29.700 0.048 0.000 1.169 92 E HN 0.378 nan 8.360 nan 0.000 0.413 93 E N 0.744 120.923 120.200 -0.036 0.000 2.072 93 E HA -0.013 4.338 4.350 0.002 0.000 0.191 93 E C -0.219 176.263 176.600 -0.196 0.000 0.985 93 E CA 0.827 57.129 56.400 -0.163 0.000 0.801 93 E CB 0.238 29.848 29.700 -0.149 0.000 0.750 93 E HN 0.270 nan 8.360 nan 0.000 0.452 94 S N -1.182 114.443 115.700 -0.124 0.000 2.556 94 S HA 0.466 4.937 4.470 0.002 0.000 0.271 94 S C -1.422 173.115 174.600 -0.105 0.000 1.135 94 S CA -0.811 57.326 58.200 -0.105 0.000 0.858 94 S CB 1.139 64.212 63.200 -0.212 0.000 1.114 94 S HN 0.057 nan 8.310 nan 0.000 0.468 95 Y N 0.137 120.312 120.300 -0.209 0.000 2.409 95 Y HA 0.637 5.188 4.550 0.002 0.000 0.339 95 Y C 0.211 175.870 175.900 -0.401 0.000 1.033 95 Y CA -0.688 57.279 58.100 -0.221 0.000 1.094 95 Y CB 1.417 39.748 38.460 -0.215 0.000 1.210 95 Y HN 0.725 nan 8.280 nan 0.000 0.456 96 c N 1.842 120.336 118.600 -0.176 0.000 2.719 96 c HA 0.782 5.353 4.570 0.002 0.000 0.327 96 c C -0.450 173.696 174.090 0.093 0.000 1.238 96 c CA -0.979 55.166 56.329 -0.306 0.000 1.727 96 c CB 1.682 43.797 42.510 -0.658 0.000 2.256 96 c HN 0.552 nan 8.230 nan 0.000 0.489 97 V N 2.197 122.140 119.914 0.048 0.000 2.532 97 V HA 0.630 4.751 4.120 0.002 0.000 0.295 97 V C -0.661 175.695 176.094 0.437 0.000 1.041 97 V CA -0.270 62.130 62.300 0.166 0.000 0.926 97 V CB 1.007 32.750 31.823 -0.134 0.000 0.992 97 V HN 0.915 nan 8.190 nan 0.000 0.457 98 Y N 3.152 123.569 120.300 0.195 0.000 2.670 98 Y HA 0.839 5.390 4.550 0.001 0.000 0.334 98 Y C -1.232 174.765 175.900 0.163 0.000 1.185 98 Y CA -2.251 55.941 58.100 0.154 0.000 1.053 98 Y CB 1.423 39.859 38.460 -0.040 0.000 1.298 98 Y HN 0.579 nan 8.280 nan 0.000 0.459 99 F N -0.007 119.976 119.950 0.055 0.000 2.618 99 F HA 0.832 5.359 4.527 0.001 0.000 0.332 99 F C -1.070 174.851 175.800 0.202 0.000 1.061 99 F CA -1.588 56.421 58.000 0.015 0.000 0.974 99 F CB 2.028 41.132 39.000 0.174 0.000 1.310 99 F HN 0.611 nan 8.300 nan 0.000 0.491 100 K N 0.493 121.126 120.400 0.388 0.000 2.323 100 K HA 0.321 4.642 4.320 0.002 0.000 0.259 100 K C 0.471 177.326 176.600 0.427 0.000 0.947 100 K CA -0.327 56.139 56.287 0.298 0.000 0.819 100 K CB 1.765 34.371 32.500 0.176 0.000 1.109 100 K HN 0.862 nan 8.250 nan 0.000 0.429 101 S N 1.227 117.194 115.700 0.445 0.000 2.559 101 S HA -0.169 4.302 4.470 0.002 0.000 0.250 101 S C 1.271 176.044 174.600 0.287 0.000 0.977 101 S CA 1.584 60.066 58.200 0.471 0.000 0.958 101 S CB -0.806 62.707 63.200 0.523 0.000 0.751 101 S HN 0.817 nan 8.310 nan 0.000 0.534 102 T N -0.387 114.240 114.554 0.122 0.000 3.014 102 T HA 0.142 4.493 4.350 0.002 0.000 0.263 102 T C 0.508 175.197 174.700 -0.019 0.000 1.078 102 T CA 0.380 62.470 62.100 -0.018 0.000 1.135 102 T CB -0.695 68.160 68.868 -0.021 0.000 0.895 102 T HN 0.886 nan 8.240 nan 0.000 0.480 103 N N 0.326 119.059 118.700 0.055 0.000 3.179 103 N HA 0.189 4.930 4.740 0.002 0.000 0.250 103 N C -0.938 174.609 175.510 0.062 0.000 1.507 103 N CA -0.712 52.353 53.050 0.025 0.000 0.883 103 N CB 0.646 39.146 38.487 0.022 0.000 1.435 103 N HN 0.010 nan 8.380 nan 0.000 0.532 104 N N -0.030 118.682 118.700 0.019 0.000 2.276 104 N HA 0.061 4.802 4.740 0.002 0.000 0.212 104 N C -0.721 174.942 175.510 0.254 0.000 1.127 104 N CA -0.058 53.028 53.050 0.060 0.000 0.834 104 N CB 0.120 38.563 38.487 -0.074 0.000 1.014 104 N HN 0.344 nan 8.380 nan 0.000 0.491 105 K N 0.487 121.020 120.400 0.222 0.000 2.258 105 K HA 0.066 4.387 4.320 0.002 0.000 0.264 105 K C -0.301 176.562 176.600 0.438 0.000 1.007 105 K CA -0.141 56.297 56.287 0.252 0.000 0.941 105 K CB 0.430 33.016 32.500 0.143 0.000 0.966 105 K HN 0.187 nan 8.250 nan 0.000 0.480 106 W N 2.413 123.752 121.300 0.065 0.000 2.351 106 W HA 0.337 4.997 4.660 0.001 0.000 0.311 106 W C 0.547 177.053 176.519 -0.021 0.000 1.168 106 W CA -0.457 56.916 57.345 0.047 0.000 1.200 106 W CB 0.445 29.952 29.460 0.078 0.000 1.221 106 W HN 0.361 nan 8.180 nan 0.000 0.519 107 R N 1.324 121.831 120.500 0.011 0.000 2.867 107 R HA 0.707 5.048 4.340 0.002 0.000 0.268 107 R C -0.523 175.807 176.300 0.049 0.000 1.014 107 R CA -1.023 55.007 56.100 -0.117 0.000 0.946 107 R CB 2.053 31.984 30.300 -0.616 0.000 1.208 107 R HN 0.404 nan 8.270 nan 0.000 0.477 108 S N 0.662 116.571 115.700 0.349 0.000 2.536 108 S HA 0.708 5.179 4.470 0.002 0.000 0.298 108 S C -0.616 174.400 174.600 0.693 0.000 1.083 108 S CA -0.955 57.555 58.200 0.516 0.000 0.995 108 S CB 2.420 65.928 63.200 0.513 0.000 1.058 108 S HN 0.686 nan 8.310 nan 0.000 0.488 109 R N 0.765 121.607 120.500 0.570 0.000 2.604 109 R HA 0.621 4.963 4.340 0.002 0.000 0.270 109 R C -0.955 175.357 176.300 0.019 0.000 1.052 109 R CA -0.721 55.547 56.100 0.280 0.000 0.902 109 R CB 1.649 31.936 30.300 -0.022 0.000 1.233 109 R HN 1.003 nan 8.270 nan 0.000 0.455 110 A N 2.285 124.884 122.820 -0.367 0.000 2.546 110 A HA 0.102 4.423 4.320 0.002 0.000 0.243 110 A C 1.095 178.596 177.584 -0.137 0.000 1.063 110 A CA -0.265 51.420 52.037 -0.586 0.000 0.757 110 A CB -0.165 18.538 19.000 -0.496 0.000 0.991 110 A HN 0.993 nan 8.150 nan 0.000 0.503 111 c N 1.359 119.839 118.600 -0.200 0.000 2.409 111 c HA -0.129 4.442 4.570 0.002 0.000 0.284 111 c C 2.532 176.603 174.090 -0.032 0.000 1.354 111 c CA 1.240 57.469 56.329 -0.168 0.000 1.787 111 c CB -1.610 40.727 42.510 -0.289 0.000 1.900 111 c HN 1.002 nan 8.230 nan 0.000 0.520 112 R N 0.064 120.545 120.500 -0.032 0.000 2.275 112 R HA 0.094 4.436 4.340 0.002 0.000 0.199 112 R C 0.732 177.061 176.300 0.049 0.000 0.989 112 R CA 0.557 56.655 56.100 -0.003 0.000 1.016 112 R CB -0.216 30.063 30.300 -0.035 0.000 0.918 112 R HN 0.315 nan 8.270 nan 0.000 0.473 113 M N 1.199 120.856 119.600 0.095 0.000 2.226 113 M HA 0.211 4.692 4.480 0.002 0.000 0.324 113 M C 0.317 176.696 176.300 0.131 0.000 1.112 113 M CA -0.104 55.234 55.300 0.064 0.000 1.176 113 M CB 0.550 33.144 32.600 -0.010 0.000 1.430 113 M HN 0.034 nan 8.290 nan 0.000 0.462 114 M N 1.207 120.790 119.600 -0.029 0.000 2.288 114 M HA 0.676 5.158 4.480 0.002 0.000 0.334 114 M C -0.194 175.909 176.300 -0.328 0.000 1.150 114 M CA -0.350 54.905 55.300 -0.076 0.000 1.118 114 M CB 0.834 33.365 32.600 -0.115 0.000 1.501 114 M HN 0.802 nan 8.290 nan 0.000 0.462 115 A N 1.811 124.388 122.820 -0.405 0.000 2.597 115 A HA 0.533 4.854 4.320 0.002 0.000 0.292 115 A C -0.965 176.329 177.584 -0.484 0.000 1.057 115 A CA -0.816 50.743 52.037 -0.797 0.000 0.674 115 A CB 1.347 19.262 19.000 -1.809 0.000 1.278 115 A HN 0.757 nan 8.150 nan 0.000 0.416 116 Q N -0.675 118.767 119.800 -0.597 0.000 2.272 116 Q HA 0.764 5.105 4.340 0.002 0.000 0.192 116 Q C -0.766 175.264 176.000 0.050 0.000 1.059 116 Q CA -0.037 55.517 55.803 -0.415 0.000 1.084 116 Q CB 0.780 28.934 28.738 -0.973 0.000 1.139 116 Q HN 0.957 nan 8.270 nan 0.000 0.593 117 F N -3.592 116.453 119.950 0.159 0.000 2.741 117 F HA 0.626 5.155 4.527 0.002 0.000 0.311 117 F C -1.695 174.414 175.800 0.516 0.000 1.149 117 F CA -1.247 56.984 58.000 0.385 0.000 0.930 117 F CB 0.713 39.883 39.000 0.285 0.000 1.312 117 F HN 0.148 nan 8.300 nan 0.000 0.450 118 V N 1.545 121.848 119.914 0.648 0.000 2.487 118 V HA 0.490 4.612 4.120 0.002 0.000 0.298 118 V C -0.450 176.009 176.094 0.608 0.000 1.028 118 V CA -0.688 61.914 62.300 0.505 0.000 0.860 118 V CB 1.334 33.416 31.823 0.431 0.000 0.991 118 V HN 1.104 nan 8.190 nan 0.000 0.427 119 c N 3.734 122.715 118.600 0.634 0.000 2.351 119 c HA 0.749 5.320 4.570 0.002 0.000 0.359 119 c C 0.222 174.689 174.090 0.628 0.000 1.193 119 c CA -0.383 56.353 56.329 0.678 0.000 2.270 119 c CB 0.969 44.014 42.510 0.893 0.000 2.369 119 c HN 0.990 nan 8.230 nan 0.000 0.553 120 E N 0.606 121.148 120.200 0.569 0.000 2.356 120 E HA 0.716 5.067 4.350 0.002 0.000 0.275 120 E C -1.581 175.246 176.600 0.379 0.000 0.904 120 E CA -0.402 56.204 56.400 0.344 0.000 0.757 120 E CB 1.728 31.591 29.700 0.270 0.000 1.232 120 E HN 0.611 nan 8.360 nan 0.000 0.442 121 F N 1.038 121.051 119.950 0.106 0.000 2.741 121 F HA 0.484 5.012 4.527 0.002 0.000 0.313 121 F C -1.671 174.053 175.800 -0.128 0.000 1.153 121 F CA -1.010 56.997 58.000 0.011 0.000 0.931 121 F CB 0.873 39.810 39.000 -0.105 0.000 1.335 121 F HN 0.311 nan 8.300 nan 0.000 0.460 122 Q N 2.963 122.852 119.800 0.148 0.000 2.241 122 Q HA 0.828 5.169 4.340 0.002 0.000 0.262 122 Q C 0.035 176.031 176.000 -0.008 0.000 1.014 122 Q CA -0.277 55.373 55.803 -0.256 0.000 0.885 122 Q CB 1.292 29.821 28.738 -0.347 0.000 1.311 122 Q HN 2.345 nan 8.270 nan 0.000 0.461 123 A N 0.000 122.731 122.820 -0.148 0.000 2.254 123 A HA 0.000 4.321 4.320 0.002 0.000 0.244 123 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 123 A CB 0.000 19.017 19.000 0.029 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486