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_D 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 0.000 176.363 176.300 0.105 0.000 2.045 1 D CA 0.000 54.051 54.000 0.085 0.000 0.868 1 D CB 0.000 40.831 40.800 0.051 0.000 0.688 2 c N 2.679 121.315 118.600 0.060 0.000 2.619 2 c HA 0.385 4.964 4.570 0.016 0.000 0.389 2 c C -1.508 172.656 174.090 0.123 0.000 1.314 2 c CA -0.653 55.723 56.329 0.078 0.000 1.678 2 c CB -1.221 41.355 42.510 0.110 0.000 2.398 2 c HN 0.399 nan 8.230 nan 0.000 0.582 3 P HA 0.221 nan 4.420 nan 0.000 0.307 3 P C -0.313 177.135 177.300 0.246 0.000 1.306 3 P CA -0.371 62.830 63.100 0.167 0.000 0.742 3 P CB 0.345 32.140 31.700 0.158 0.000 1.349 4 S N 0.944 116.780 115.700 0.227 0.000 2.537 4 S HA 0.064 4.544 4.470 0.016 0.000 0.286 4 S C 0.262 175.032 174.600 0.283 0.000 1.299 4 S CA 0.465 58.787 58.200 0.204 0.000 1.067 4 S CB -0.421 62.872 63.200 0.155 0.000 0.864 4 S HN 0.548 nan 8.310 nan 0.000 0.494 5 D N -0.432 120.084 120.400 0.192 0.000 2.078 5 D HA -0.134 4.515 4.640 0.016 0.000 0.169 5 D C -0.615 175.728 176.300 0.071 0.000 1.364 5 D CA 1.377 55.436 54.000 0.100 0.000 1.286 5 D CB -0.992 39.834 40.800 0.044 0.000 1.274 5 D HN 0.640 nan 8.370 nan 0.000 0.522 6 W N 2.329 123.658 121.300 0.049 0.000 2.272 6 W HA 0.492 5.162 4.660 0.016 0.000 0.318 6 W C 0.580 177.135 176.519 0.060 0.000 1.255 6 W CA -0.011 57.358 57.345 0.040 0.000 1.200 6 W CB 0.845 30.312 29.460 0.011 0.000 1.170 6 W HN -0.256 nan 8.180 nan 0.000 0.549 7 S N 1.918 117.803 115.700 0.308 0.000 2.462 7 S HA 0.468 4.948 4.470 0.016 0.000 0.294 7 S C -0.177 174.681 174.600 0.430 0.000 1.144 7 S CA -1.023 57.385 58.200 0.346 0.000 1.088 7 S CB 0.931 64.354 63.200 0.371 0.000 1.009 7 S HN 0.375 nan 8.310 nan 0.000 0.484 8 S N 2.216 118.086 115.700 0.283 0.000 2.554 8 S HA 0.645 5.125 4.470 0.016 0.000 0.278 8 S C -1.011 173.640 174.600 0.085 0.000 1.242 8 S CA -0.665 57.647 58.200 0.187 0.000 1.051 8 S CB 0.485 63.736 63.200 0.085 0.000 0.986 8 S HN 0.735 nan 8.310 nan 0.000 0.502 9 Y N 1.188 121.457 120.300 -0.053 0.000 2.298 9 Y HA 0.258 4.818 4.550 0.016 0.000 0.322 9 Y C -0.636 175.263 175.900 -0.002 0.000 1.138 9 Y CA -0.528 57.395 58.100 -0.294 0.000 1.127 9 Y CB 0.742 38.641 38.460 -0.936 0.000 1.178 9 Y HN 0.886 nan 8.280 nan 0.000 0.428 10 E N 3.931 123.820 120.200 -0.517 0.000 2.252 10 E HA -0.216 4.143 4.350 0.016 0.000 0.218 10 E C 0.935 177.554 176.600 0.031 0.000 1.253 10 E CA 1.436 57.647 56.400 -0.316 0.000 0.705 10 E CB -1.568 27.849 29.700 -0.471 0.000 1.172 10 E HN 1.487 nan 8.360 nan 0.000 0.369 11 G N 0.511 109.312 108.800 0.001 0.000 2.249 11 G HA2 -0.325 3.645 3.960 0.016 0.000 0.273 11 G HA3 -0.325 3.645 3.960 0.016 0.000 0.273 11 G C -0.189 174.647 174.900 -0.107 0.000 1.036 11 G CA 1.035 46.124 45.100 -0.018 0.000 0.824 11 G HN 0.581 nan 8.290 nan 0.000 0.504 12 H N -1.901 117.124 119.070 -0.076 0.000 2.930 12 H HA 0.623 5.188 4.556 0.016 0.000 0.371 12 H C -0.328 174.789 175.328 -0.351 0.000 1.169 12 H CA -0.382 55.531 56.048 -0.224 0.000 1.157 12 H CB 1.581 31.207 29.762 -0.227 0.000 1.789 12 H HN 0.307 nan 8.280 nan 0.000 0.547 13 c N 2.885 121.116 118.600 -0.614 0.000 2.355 13 c HA 0.572 5.152 4.570 0.016 0.000 0.332 13 c C -0.940 172.999 174.090 -0.252 0.000 1.255 13 c CA -0.722 55.307 56.329 -0.500 0.000 1.792 13 c CB -0.888 40.854 42.510 -1.280 0.000 2.300 13 c HN 0.647 nan 8.230 nan 0.000 0.515 14 Y N 1.078 121.585 120.300 0.345 0.000 2.477 14 Y HA 0.664 5.224 4.550 0.016 0.000 0.347 14 Y C -0.004 175.788 175.900 -0.180 0.000 0.981 14 Y CA -0.829 57.397 58.100 0.209 0.000 1.033 14 Y CB 1.423 40.048 38.460 0.274 0.000 1.245 14 Y HN 0.547 nan 8.280 nan 0.000 0.455 15 K N 3.470 123.634 120.400 -0.394 0.000 2.588 15 K HA 0.480 4.809 4.320 0.016 0.000 0.250 15 K C -3.451 172.810 176.600 -0.565 0.000 0.972 15 K CA -1.866 53.960 56.287 -0.768 0.000 0.821 15 K CB 2.388 33.835 32.500 -1.756 0.000 1.249 15 K HN 0.247 nan 8.250 nan 0.000 0.442 16 P HA 0.314 nan 4.420 nan 0.000 0.285 16 P C -1.214 175.927 177.300 -0.266 0.000 1.259 16 P CA -0.252 62.778 63.100 -0.117 0.000 0.794 16 P CB 0.435 32.200 31.700 0.109 0.000 0.940 17 F N 0.249 119.993 119.950 -0.344 0.000 2.522 17 F HA 0.316 4.852 4.527 0.016 0.000 0.324 17 F C 1.412 176.646 175.800 -0.943 0.000 1.077 17 F CA -0.198 57.433 58.000 -0.615 0.000 0.944 17 F CB 1.697 40.081 39.000 -1.026 0.000 1.175 17 F HN 0.226 nan 8.300 nan 0.000 0.468 18 S N -1.168 114.083 115.700 -0.748 0.000 2.540 18 S HA 0.132 4.612 4.470 0.016 0.000 0.218 18 S C -0.200 174.138 174.600 -0.437 0.000 0.977 18 S CA -0.558 57.112 58.200 -0.883 0.000 0.918 18 S CB -0.845 61.722 63.200 -1.055 0.000 0.806 18 S HN 0.642 nan 8.310 nan 0.000 0.496 19 E N 2.890 122.924 120.200 -0.276 0.000 2.129 19 E HA 0.381 4.741 4.350 0.016 0.000 0.283 19 E C -2.917 173.640 176.600 -0.070 0.000 1.080 19 E CA -2.225 54.084 56.400 -0.151 0.000 0.867 19 E CB -0.087 29.538 29.700 -0.126 0.000 1.056 19 E HN 0.191 nan 8.360 nan 0.000 0.404 20 P HA 0.026 nan 4.420 nan 0.000 0.271 20 P C -0.838 176.448 177.300 -0.024 0.000 1.226 20 P CA 0.031 63.084 63.100 -0.079 0.000 0.765 20 P CB 0.609 32.223 31.700 -0.144 0.000 0.835 21 K N 2.020 122.442 120.400 0.037 0.000 2.480 21 K HA 0.349 4.678 4.320 0.016 0.000 0.258 21 K C -0.054 176.649 176.600 0.172 0.000 0.990 21 K CA -1.037 55.243 56.287 -0.012 0.000 0.857 21 K CB 1.683 34.049 32.500 -0.225 0.000 1.384 21 K HN 0.406 nan 8.250 nan 0.000 0.446 22 N N -0.325 118.433 118.700 0.096 0.000 2.364 22 N HA 0.000 4.750 4.740 0.016 0.000 0.264 22 N C 0.671 176.116 175.510 -0.109 0.000 1.263 22 N CA -0.277 52.889 53.050 0.194 0.000 0.959 22 N CB 0.251 38.778 38.487 0.067 0.000 1.204 22 N HN 0.757 nan 8.380 nan 0.000 0.550 23 W N 0.506 121.376 121.300 -0.718 0.000 2.333 23 W HA -0.082 4.587 4.660 0.016 0.000 0.316 23 W C 2.408 178.574 176.519 -0.587 0.000 1.215 23 W CA 3.034 59.698 57.345 -1.136 0.000 1.278 23 W CB -0.641 28.064 29.460 -1.258 0.000 1.154 23 W HN 0.731 nan 8.180 nan 0.000 0.486 24 A N 0.142 122.925 122.820 -0.062 0.000 1.892 24 A HA -0.277 4.052 4.320 0.016 0.000 0.218 24 A C 1.637 179.073 177.584 -0.247 0.000 1.188 24 A CA 2.402 54.400 52.037 -0.065 0.000 0.631 24 A CB -1.144 17.852 19.000 -0.007 0.000 0.822 24 A HN 0.332 nan 8.150 nan 0.000 0.447 25 D N -0.206 120.050 120.400 -0.240 0.000 2.144 25 D HA 0.039 4.689 4.640 0.016 0.000 0.200 25 D C 2.200 178.265 176.300 -0.392 0.000 0.978 25 D CA 1.389 55.244 54.000 -0.241 0.000 0.833 25 D CB -0.427 40.270 40.800 -0.171 0.000 0.961 25 D HN 0.435 nan 8.370 nan 0.000 0.470 26 A N 0.852 123.299 122.820 -0.622 0.000 1.877 26 A HA -0.212 4.118 4.320 0.016 0.000 0.216 26 A C 2.150 179.274 177.584 -0.767 0.000 1.186 26 A CA 1.933 53.347 52.037 -1.038 0.000 0.620 26 A CB -0.600 17.739 19.000 -1.102 0.000 0.822 26 A HN 0.183 nan 8.150 nan 0.000 0.443 27 E N 0.666 120.392 120.200 -0.790 0.000 2.058 27 E HA -0.239 4.121 4.350 0.016 0.000 0.194 27 E C 1.819 178.209 176.600 -0.350 0.000 0.997 27 E CA 1.946 57.964 56.400 -0.636 0.000 0.801 27 E CB -0.454 28.684 29.700 -0.938 0.000 0.746 27 E HN 0.611 nan 8.360 nan 0.000 0.450 28 N N -0.938 117.588 118.700 -0.290 0.000 2.188 28 N HA -0.156 4.593 4.740 0.016 0.000 0.184 28 N C 1.604 177.038 175.510 -0.128 0.000 1.018 28 N CA 1.335 54.277 53.050 -0.181 0.000 0.858 28 N CB -0.483 37.923 38.487 -0.136 0.000 0.989 28 N HN 0.289 nan 8.380 nan 0.000 0.426 29 F N 0.492 120.270 119.950 -0.287 0.000 2.171 29 F HA -0.150 4.387 4.527 0.017 0.000 0.300 29 F C 2.170 177.863 175.800 -0.179 0.000 1.090 29 F CA 1.121 58.978 58.000 -0.238 0.000 1.293 29 F CB -0.577 38.237 39.000 -0.309 0.000 1.013 29 F HN 0.123 nan 8.300 nan 0.000 0.486 30 c N 0.402 119.024 118.600 0.036 0.000 2.429 30 c HA -0.175 4.405 4.570 0.016 0.000 0.277 30 c C 2.904 176.981 174.090 -0.022 0.000 1.262 30 c CA 1.768 58.154 56.329 0.096 0.000 1.733 30 c CB -1.543 41.059 42.510 0.153 0.000 2.010 30 c HN 0.695 nan 8.230 nan 0.000 0.483 31 T N 0.648 115.108 114.554 -0.157 0.000 2.881 31 T HA -0.221 4.139 4.350 0.016 0.000 0.270 31 T C 1.301 175.900 174.700 -0.168 0.000 1.068 31 T CA 1.548 63.519 62.100 -0.215 0.000 1.131 31 T CB -0.512 68.193 68.868 -0.271 0.000 0.871 31 T HN 0.850 nan 8.240 nan 0.000 0.479 32 Q N -0.168 119.518 119.800 -0.190 0.000 2.225 32 Q HA 0.408 4.758 4.340 0.016 0.000 0.259 32 Q C 1.239 177.103 176.000 -0.226 0.000 0.872 32 Q CA -0.302 55.383 55.803 -0.197 0.000 1.042 32 Q CB 0.393 29.016 28.738 -0.192 0.000 1.142 32 Q HN 0.323 nan 8.270 nan 0.000 0.463 33 Q N 0.243 119.951 119.800 -0.153 0.000 2.246 33 Q HA 0.216 4.565 4.340 0.016 0.000 0.222 33 Q C -1.007 175.060 176.000 0.110 0.000 0.851 33 Q CA 0.365 56.150 55.803 -0.030 0.000 0.945 33 Q CB 0.760 29.544 28.738 0.076 0.000 1.122 33 Q HN 0.483 nan 8.270 nan 0.000 0.508 34 H N -1.906 117.062 119.070 -0.171 0.000 2.947 34 H HA 0.328 4.893 4.556 0.016 0.000 0.273 34 H C -1.601 173.519 175.328 -0.347 0.000 1.283 34 H CA -0.120 55.696 56.048 -0.387 0.000 1.490 34 H CB 0.682 29.961 29.762 -0.805 0.000 1.935 34 H HN 0.103 nan 8.280 nan 0.000 0.501 35 A N 0.809 123.430 122.820 -0.332 0.000 2.511 35 A HA 0.429 4.758 4.320 0.016 0.000 0.242 35 A C 1.431 178.943 177.584 -0.120 0.000 1.069 35 A CA 1.148 53.065 52.037 -0.199 0.000 0.763 35 A CB -0.505 18.373 19.000 -0.204 0.000 1.001 35 A HN 1.528 nan 8.150 nan 0.000 0.498 36 G N 1.614 110.402 108.800 -0.019 0.000 2.162 36 G HA2 -0.019 3.951 3.960 0.016 0.000 0.260 36 G HA3 -0.019 3.951 3.960 0.016 0.000 0.260 36 G C 0.820 175.870 174.900 0.250 0.000 0.976 36 G CA 0.597 45.773 45.100 0.126 0.000 0.655 36 G HN 1.961 nan 8.290 nan 0.000 0.533 37 G N -0.549 108.324 108.800 0.121 0.000 2.406 37 G HA2 0.544 4.514 3.960 0.016 0.000 0.251 37 G HA3 0.544 4.514 3.960 0.016 0.000 0.251 37 G C -0.160 174.789 174.900 0.083 0.000 1.271 37 G CA 0.138 45.383 45.100 0.242 0.000 0.859 37 G HN 0.494 nan 8.290 nan 0.000 0.540 38 H N 0.132 119.351 119.070 0.247 0.000 2.984 38 H HA 0.296 4.862 4.556 0.016 0.000 0.277 38 H C -0.963 174.478 175.328 0.187 0.000 1.502 38 H CA -0.735 55.404 56.048 0.151 0.000 1.195 38 H CB 1.755 31.595 29.762 0.129 0.000 1.866 38 H HN 0.303 nan 8.280 nan 0.000 0.594 39 L N 1.591 122.964 121.223 0.250 0.000 2.371 39 L HA 0.107 4.457 4.340 0.016 0.000 0.272 39 L C 0.435 177.451 176.870 0.243 0.000 1.124 39 L CA 0.056 55.009 54.840 0.188 0.000 0.816 39 L CB 0.936 42.975 42.059 -0.034 0.000 1.129 39 L HN 0.354 nan 8.230 nan 0.000 0.448 40 V N 4.622 124.706 119.914 0.284 0.000 2.644 40 V HA 0.121 4.251 4.120 0.016 0.000 0.305 40 V C 0.262 176.384 176.094 0.047 0.000 1.053 40 V CA 0.307 62.766 62.300 0.266 0.000 1.186 40 V CB 0.686 32.708 31.823 0.332 0.000 0.895 40 V HN 0.989 nan 8.190 nan 0.000 0.490 41 S N 7.838 123.614 115.700 0.127 0.000 2.498 41 S HA 0.648 5.128 4.470 0.016 0.000 0.317 41 S C -0.940 173.799 174.600 0.232 0.000 1.090 41 S CA -0.738 57.492 58.200 0.051 0.000 1.089 41 S CB 1.209 64.470 63.200 0.102 0.000 0.997 41 S HN 0.471 nan 8.310 nan 0.000 0.470 42 F N 2.029 122.031 119.950 0.087 0.000 2.411 42 F HA 0.469 5.006 4.527 0.017 0.000 0.350 42 F C 1.131 177.040 175.800 0.181 0.000 1.114 42 F CA -1.002 57.075 58.000 0.128 0.000 1.135 42 F CB 1.420 40.516 39.000 0.159 0.000 1.120 42 F HN 0.679 nan 8.300 nan 0.000 0.495 43 Q N 1.098 121.097 119.800 0.331 0.000 2.112 43 Q HA 0.270 4.620 4.340 0.016 0.000 0.222 43 Q C -0.765 175.332 176.000 0.161 0.000 0.798 43 Q CA -0.168 55.769 55.803 0.223 0.000 1.060 43 Q CB 0.868 29.700 28.738 0.156 0.000 1.184 43 Q HN 0.658 nan 8.270 nan 0.000 0.475 44 S N -2.846 112.943 115.700 0.149 0.000 2.633 44 S HA 0.193 4.672 4.470 0.016 0.000 0.271 44 S C 0.413 175.016 174.600 0.005 0.000 1.112 44 S CA -0.275 57.971 58.200 0.075 0.000 0.828 44 S CB 0.510 63.754 63.200 0.073 0.000 1.086 44 S HN 0.051 nan 8.310 nan 0.000 0.461 45 S N 0.078 115.763 115.700 -0.025 0.000 2.406 45 S HA -0.028 4.452 4.470 0.016 0.000 0.228 45 S C 1.385 175.898 174.600 -0.145 0.000 1.020 45 S CA 0.964 59.110 58.200 -0.090 0.000 0.965 45 S CB -0.532 62.630 63.200 -0.063 0.000 0.798 45 S HN 0.652 nan 8.310 nan 0.000 0.488 46 E N 1.747 121.900 120.200 -0.078 0.000 2.106 46 E HA -0.089 4.271 4.350 0.016 0.000 0.192 46 E C 2.009 178.479 176.600 -0.216 0.000 0.984 46 E CA 0.964 57.316 56.400 -0.080 0.000 0.806 46 E CB -0.323 29.409 29.700 0.054 0.000 0.750 46 E HN 0.797 nan 8.360 nan 0.000 0.458 47 E N -0.140 119.960 120.200 -0.166 0.000 2.077 47 E HA -0.163 4.197 4.350 0.016 0.000 0.193 47 E C 1.895 178.149 176.600 -0.576 0.000 0.989 47 E CA 1.017 57.223 56.400 -0.322 0.000 0.800 47 E CB -0.018 29.699 29.700 0.029 0.000 0.746 47 E HN 0.197 nan 8.360 nan 0.000 0.452 48 A N 1.331 123.703 122.820 -0.747 0.000 1.902 48 A HA -0.210 4.119 4.320 0.016 0.000 0.217 48 A C 1.894 179.007 177.584 -0.784 0.000 1.181 48 A CA 1.752 52.995 52.037 -1.324 0.000 0.623 48 A CB -0.538 17.771 19.000 -1.151 0.000 0.818 48 A HN 0.271 nan 8.150 nan 0.000 0.443 49 D N -0.972 119.137 120.400 -0.486 0.000 2.116 49 D HA -0.171 4.478 4.640 0.016 0.000 0.193 49 D C 1.645 177.725 176.300 -0.367 0.000 0.998 49 D CA 1.553 55.346 54.000 -0.345 0.000 0.836 49 D CB -0.449 40.218 40.800 -0.223 0.000 0.951 49 D HN 0.442 nan 8.370 nan 0.000 0.449 50 F N 1.768 121.377 119.950 -0.568 0.000 2.046 50 F HA -0.256 4.280 4.527 0.016 0.000 0.297 50 F C 2.289 177.775 175.800 -0.523 0.000 1.123 50 F CA 1.280 58.919 58.000 -0.602 0.000 1.199 50 F CB -0.644 37.732 39.000 -1.041 0.000 0.972 50 F HN -0.204 nan 8.300 nan 0.000 0.474 51 V N -0.022 119.436 119.914 -0.761 0.000 2.332 51 V HA -0.318 3.812 4.120 0.016 0.000 0.248 51 V C 2.459 178.208 176.094 -0.574 0.000 1.055 51 V CA 1.717 63.606 62.300 -0.685 0.000 1.038 51 V CB -0.976 30.634 31.823 -0.354 0.000 0.651 51 V HN 0.350 nan 8.190 nan 0.000 0.450 52 V N -0.138 119.429 119.914 -0.578 0.000 2.295 52 V HA -0.302 3.828 4.120 0.016 0.000 0.246 52 V C 2.447 178.415 176.094 -0.211 0.000 1.049 52 V CA 2.419 64.498 62.300 -0.369 0.000 1.024 52 V CB -0.677 30.955 31.823 -0.318 0.000 0.648 52 V HN 0.558 nan 8.190 nan 0.000 0.447 53 K N -0.300 119.921 120.400 -0.298 0.000 2.057 53 K HA -0.224 4.105 4.320 0.016 0.000 0.207 53 K C 2.193 178.641 176.600 -0.253 0.000 1.049 53 K CA 1.748 57.899 56.287 -0.227 0.000 0.931 53 K CB -0.259 32.087 32.500 -0.258 0.000 0.714 53 K HN 0.326 nan 8.250 nan 0.000 0.440 54 L N 1.147 122.084 121.223 -0.476 0.000 2.012 54 L HA -0.131 4.219 4.340 0.016 0.000 0.210 54 L C 2.239 178.912 176.870 -0.328 0.000 1.073 54 L CA 2.216 56.763 54.840 -0.487 0.000 0.748 54 L CB -0.872 40.737 42.059 -0.751 0.000 0.891 54 L HN 0.230 nan 8.230 nan 0.000 0.431 55 A N -1.304 121.331 122.820 -0.309 0.000 1.902 55 A HA -0.260 4.069 4.320 0.016 0.000 0.217 55 A C 2.282 179.769 177.584 -0.162 0.000 1.181 55 A CA 1.961 53.781 52.037 -0.362 0.000 0.623 55 A CB -1.130 17.520 19.000 -0.584 0.000 0.818 55 A HN 0.534 nan 8.150 nan 0.000 0.443 56 F N 0.217 120.077 119.950 -0.149 0.000 2.163 56 F HA -0.103 4.433 4.527 0.016 0.000 0.297 56 F C 2.587 178.335 175.800 -0.088 0.000 1.094 56 F CA 1.896 59.866 58.000 -0.051 0.000 1.290 56 F CB -0.239 38.730 39.000 -0.051 0.000 1.017 56 F HN 0.265 nan 8.300 nan 0.000 0.483 57 Q N -0.659 119.150 119.800 0.015 0.000 2.084 57 Q HA -0.175 4.174 4.340 0.016 0.000 0.202 57 Q C 2.010 177.871 176.000 -0.232 0.000 0.978 57 Q CA 2.248 58.007 55.803 -0.075 0.000 0.844 57 Q CB -0.291 28.386 28.738 -0.101 0.000 0.898 57 Q HN 0.384 nan 8.270 nan 0.000 0.426 58 T N -0.360 113.983 114.554 -0.352 0.000 2.770 58 T HA -0.033 4.327 4.350 0.016 0.000 0.258 58 T C 0.829 175.026 174.700 -0.838 0.000 1.039 58 T CA 0.968 62.676 62.100 -0.654 0.000 1.143 58 T CB -0.045 68.320 68.868 -0.838 0.000 0.866 58 T HN 0.142 nan 8.240 nan 0.000 0.428 59 F N 0.793 120.672 119.950 -0.118 0.000 2.688 59 F HA 0.508 5.046 4.527 0.017 0.000 0.310 59 F C 1.627 177.319 175.800 -0.179 0.000 1.098 59 F CA -0.385 57.570 58.000 -0.075 0.000 1.228 59 F CB -0.169 38.889 39.000 0.097 0.000 1.042 59 F HN 0.376 nan 8.300 nan 0.000 0.557 60 G N 0.390 108.973 108.800 -0.362 0.000 2.539 60 G HA2 -0.331 3.639 3.960 0.016 0.000 0.256 60 G HA3 -0.331 3.639 3.960 0.016 0.000 0.256 60 G C -0.419 174.098 174.900 -0.639 0.000 1.233 60 G CA -0.168 44.420 45.100 -0.853 0.000 0.936 60 G HN 0.405 nan 8.290 nan 0.000 0.571 61 H N 1.621 120.458 119.070 -0.389 0.000 3.109 61 H HA 0.695 5.261 4.556 0.016 0.000 0.266 61 H C 0.352 175.714 175.328 0.057 0.000 1.334 61 H CA 1.001 57.079 56.048 0.051 0.000 1.456 61 H CB 0.001 29.851 29.762 0.147 0.000 1.587 61 H HN 0.735 nan 8.280 nan 0.000 0.500 62 S N 3.688 119.629 115.700 0.402 0.000 2.819 62 S HA 0.602 5.082 4.470 0.016 0.000 0.299 62 S C -0.848 173.776 174.600 0.039 0.000 1.192 62 S CA -0.777 57.480 58.200 0.095 0.000 0.847 62 S CB 0.827 63.875 63.200 -0.253 0.000 1.224 62 S HN 0.579 nan 8.310 nan 0.000 0.537 63 I N -0.120 120.228 120.570 -0.370 0.000 2.474 63 I HA 0.765 4.944 4.170 0.016 0.000 0.294 63 I C -1.746 173.899 176.117 -0.788 0.000 1.005 63 I CA -0.636 60.465 61.300 -0.331 0.000 1.113 63 I CB 1.344 39.145 38.000 -0.332 0.000 1.289 63 I HN 0.366 nan 8.210 nan 0.000 0.436 64 F N 3.787 123.394 119.950 -0.572 0.000 2.547 64 F HA 0.485 5.023 4.527 0.017 0.000 0.316 64 F C -0.404 175.283 175.800 -0.189 0.000 1.121 64 F CA -0.559 57.121 58.000 -0.533 0.000 0.911 64 F CB 1.288 39.815 39.000 -0.788 0.000 1.179 64 F HN 0.545 nan 8.300 nan 0.000 0.443 65 W N 3.426 124.862 121.300 0.227 0.000 2.137 65 W HA 0.504 5.172 4.660 0.013 0.000 0.344 65 W C -0.025 176.659 176.519 0.275 0.000 1.286 65 W CA -0.495 57.012 57.345 0.269 0.000 1.240 65 W CB 0.516 30.073 29.460 0.163 0.000 1.141 65 W HN 0.271 nan 8.180 nan 0.000 0.579 66 M N 1.169 121.099 119.600 0.550 0.000 2.644 66 M HA 0.325 4.815 4.480 0.016 0.000 0.304 66 M C 0.983 177.458 176.300 0.292 0.000 1.215 66 M CA -0.670 54.739 55.300 0.182 0.000 0.871 66 M CB 1.884 34.372 32.600 -0.187 0.000 1.740 66 M HN 0.605 nan 8.290 nan 0.000 0.464 67 G N 1.260 110.146 108.800 0.144 0.000 3.318 67 G HA2 0.302 4.272 3.960 0.016 0.000 0.230 67 G HA3 0.302 4.272 3.960 0.016 0.000 0.230 67 G C -0.641 174.466 174.900 0.345 0.000 1.317 67 G CA 0.288 45.566 45.100 0.296 0.000 1.197 67 G HN 0.306 nan 8.290 nan 0.000 0.514 68 L N 1.545 122.898 121.223 0.218 0.000 2.376 68 L HA 0.669 5.018 4.340 0.016 0.000 0.275 68 L C -0.038 176.563 176.870 -0.449 0.000 0.987 68 L CA -0.749 54.043 54.840 -0.081 0.000 0.828 68 L CB 1.973 43.950 42.059 -0.136 0.000 1.249 68 L HN 0.129 nan 8.230 nan 0.000 0.409 69 S N 1.996 117.271 115.700 -0.710 0.000 2.697 69 S HA 0.609 5.088 4.470 0.016 0.000 0.289 69 S C -0.249 173.980 174.600 -0.619 0.000 1.149 69 S CA -0.750 56.819 58.200 -1.051 0.000 0.850 69 S CB 1.381 63.366 63.200 -2.025 0.000 1.151 69 S HN 0.531 nan 8.310 nan 0.000 0.491 70 N N -0.028 118.343 118.700 -0.550 0.000 2.707 70 N HA -0.128 4.622 4.740 0.016 0.000 0.253 70 N C 0.843 176.173 175.510 -0.300 0.000 0.998 70 N CA 0.790 53.633 53.050 -0.345 0.000 0.751 70 N CB -1.857 36.463 38.487 -0.278 0.000 0.920 70 N HN 0.552 nan 8.380 nan 0.000 0.539 71 V N -1.444 118.207 119.914 -0.439 0.000 2.317 71 V HA -0.234 3.895 4.120 0.016 0.000 0.251 71 V C 1.549 177.337 176.094 -0.509 0.000 1.065 71 V CA 2.132 64.066 62.300 -0.610 0.000 1.049 71 V CB -0.302 30.872 31.823 -1.080 0.000 0.651 71 V HN 0.628 nan 8.190 nan 0.000 0.450 72 W N -1.184 120.165 121.300 0.082 0.000 2.702 72 W HA 0.309 4.977 4.660 0.014 0.000 0.369 72 W C 1.610 178.259 176.519 0.216 0.000 0.987 72 W CA -0.594 56.845 57.345 0.157 0.000 1.702 72 W CB -0.996 28.642 29.460 0.297 0.000 1.138 72 W HN 0.357 nan 8.180 nan 0.000 0.552 73 N N 1.478 120.278 118.700 0.167 0.000 2.149 73 N HA -0.202 4.548 4.740 0.016 0.000 0.188 73 N C 1.898 177.466 175.510 0.096 0.000 1.019 73 N CA 1.683 54.750 53.050 0.028 0.000 0.857 73 N CB -0.306 38.115 38.487 -0.110 0.000 0.997 73 N HN 0.098 nan 8.380 nan 0.000 0.426 74 Q N 0.138 119.996 119.800 0.097 0.000 2.280 74 Q HA 0.157 4.506 4.340 0.016 0.000 0.202 74 Q C -0.150 175.923 176.000 0.122 0.000 0.903 74 Q CA -0.009 55.846 55.803 0.087 0.000 0.948 74 Q CB -0.634 28.125 28.738 0.035 0.000 1.058 74 Q HN 0.236 nan 8.270 nan 0.000 0.493 75 C N 1.641 121.059 119.300 0.197 0.000 2.563 75 C HA 0.211 4.681 4.460 0.016 0.000 0.358 75 C C 0.995 176.008 174.990 0.037 0.000 1.336 75 C CA -0.529 58.523 59.018 0.056 0.000 2.454 75 C CB -0.093 27.579 27.740 -0.115 0.000 2.448 75 C HN 0.591 nan 8.230 nan 0.000 0.670 76 N N 0.486 119.127 118.700 -0.099 0.000 2.868 76 N HA 0.136 4.886 4.740 0.016 0.000 0.252 76 N C -1.338 174.110 175.510 -0.104 0.000 1.130 76 N CA -0.408 52.620 53.050 -0.037 0.000 1.026 76 N CB 0.186 38.651 38.487 -0.037 0.000 1.335 76 N HN 0.606 nan 8.380 nan 0.000 0.516 77 W N 2.698 124.008 121.300 0.017 0.000 2.419 77 W HA 0.235 4.908 4.660 0.022 0.000 0.312 77 W C 0.205 176.665 176.519 -0.098 0.000 1.323 77 W CA -0.492 56.838 57.345 -0.025 0.000 1.293 77 W CB 0.684 30.180 29.460 0.060 0.000 1.324 77 W HN 0.163 nan 8.180 nan 0.000 0.512 78 Q N 2.511 122.335 119.800 0.041 0.000 2.375 78 Q HA 0.257 4.606 4.340 0.016 0.000 0.271 78 Q C -0.897 175.094 176.000 -0.015 0.000 1.074 78 Q CA -1.129 54.680 55.803 0.010 0.000 0.808 78 Q CB 1.658 30.424 28.738 0.048 0.000 1.327 78 Q HN 0.516 nan 8.270 nan 0.000 0.441 79 W N 1.043 122.399 121.300 0.093 0.000 2.202 79 W HA 0.045 4.711 4.660 0.010 0.000 0.332 79 W C 1.714 178.258 176.519 0.042 0.000 1.263 79 W CA 0.067 57.449 57.345 0.062 0.000 1.223 79 W CB 0.806 30.294 29.460 0.047 0.000 1.128 79 W HN 0.727 nan 8.180 nan 0.000 0.573 80 S N 0.106 116.002 115.700 0.327 0.000 2.453 80 S HA -0.229 4.251 4.470 0.016 0.000 0.231 80 S C 1.200 175.884 174.600 0.141 0.000 1.005 80 S CA 1.248 59.554 58.200 0.176 0.000 0.949 80 S CB -0.366 62.914 63.200 0.134 0.000 0.774 80 S HN 0.692 nan 8.310 nan 0.000 0.510 81 N N 1.201 119.994 118.700 0.154 0.000 2.270 81 N HA 0.198 4.948 4.740 0.016 0.000 0.198 81 N C 0.742 176.301 175.510 0.083 0.000 1.117 81 N CA 0.588 53.683 53.050 0.075 0.000 0.845 81 N CB 0.165 38.656 38.487 0.006 0.000 0.980 81 N HN 0.597 nan 8.380 nan 0.000 0.486 82 A N -0.816 122.095 122.820 0.151 0.000 2.860 82 A HA -0.127 4.202 4.320 0.016 0.000 0.267 82 A C 0.743 178.415 177.584 0.147 0.000 1.421 82 A CA 0.758 52.885 52.037 0.149 0.000 0.831 82 A CB -2.246 16.808 19.000 0.092 0.000 1.041 82 A HN 0.883 nan 8.150 nan 0.000 0.623 83 A N -1.178 121.735 122.820 0.156 0.000 2.366 83 A HA 0.621 4.951 4.320 0.016 0.000 0.249 83 A C 0.387 178.123 177.584 0.253 0.000 1.084 83 A CA 0.688 52.764 52.037 0.066 0.000 0.794 83 A CB 0.105 18.956 19.000 -0.248 0.000 1.034 83 A HN 1.475 nan 8.150 nan 0.000 0.491 84 M N 1.476 121.179 119.600 0.172 0.000 2.162 84 M HA 0.260 4.750 4.480 0.016 0.000 0.356 84 M C -0.356 176.137 176.300 0.321 0.000 1.303 84 M CA 0.064 55.492 55.300 0.213 0.000 1.116 84 M CB 0.278 32.954 32.600 0.127 0.000 1.632 84 M HN 0.573 nan 8.290 nan 0.000 0.469 85 L N 5.857 127.289 121.223 0.349 0.000 2.342 85 L HA 0.215 4.565 4.340 0.016 0.000 0.285 85 L C 0.303 177.320 176.870 0.244 0.000 1.095 85 L CA 0.131 55.188 54.840 0.361 0.000 0.843 85 L CB 0.080 42.263 42.059 0.205 0.000 1.201 85 L HN 0.867 nan 8.230 nan 0.000 0.445 86 R N 2.912 123.566 120.500 0.257 0.000 2.756 86 R HA 0.106 4.456 4.340 0.016 0.000 0.170 86 R C -0.706 175.714 176.300 0.199 0.000 0.800 86 R CA -0.082 56.132 56.100 0.191 0.000 1.052 86 R CB 0.018 30.417 30.300 0.165 0.000 1.437 86 R HN 0.523 nan 8.270 nan 0.000 0.607 87 Y N 3.798 124.174 120.300 0.127 0.000 2.319 87 Y HA 0.318 4.872 4.550 0.007 0.000 0.328 87 Y C -0.804 175.161 175.900 0.109 0.000 1.133 87 Y CA -0.285 57.875 58.100 0.099 0.000 1.265 87 Y CB 0.576 39.079 38.460 0.072 0.000 1.218 87 Y HN -0.125 nan 8.280 nan 0.000 0.508 88 K N 4.458 124.543 120.400 -0.524 0.000 2.535 88 K HA 0.772 5.101 4.320 0.016 0.000 0.251 88 K C -1.752 174.530 176.600 -0.529 0.000 0.942 88 K CA -0.878 55.176 56.287 -0.388 0.000 0.798 88 K CB 1.726 34.225 32.500 -0.001 0.000 1.267 88 K HN 0.594 nan 8.250 nan 0.000 0.434 89 A N 3.033 125.570 122.820 -0.470 0.000 3.129 89 A HA 0.319 4.649 4.320 0.016 0.000 0.282 89 A C -1.329 176.156 177.584 -0.166 0.000 0.948 89 A CA -0.842 51.044 52.037 -0.252 0.000 1.027 89 A CB -0.289 18.645 19.000 -0.110 0.000 1.123 89 A HN 0.661 nan 8.150 nan 0.000 0.485 90 W N -0.109 121.112 121.300 -0.132 0.000 2.264 90 W HA 0.367 5.036 4.660 0.015 0.000 0.331 90 W C 1.255 177.745 176.519 -0.049 0.000 1.364 90 W CA 0.427 57.710 57.345 -0.103 0.000 1.253 90 W CB 0.676 30.053 29.460 -0.137 0.000 1.215 90 W HN 0.518 nan 8.180 nan 0.000 0.561 91 A N 1.614 124.551 122.820 0.196 0.000 2.066 91 A HA -0.039 4.291 4.320 0.016 0.000 0.218 91 A C 0.503 178.168 177.584 0.134 0.000 1.157 91 A CA 1.052 53.169 52.037 0.134 0.000 0.670 91 A CB -0.164 18.906 19.000 0.118 0.000 0.804 91 A HN 0.530 nan 8.150 nan 0.000 0.453 92 E N -1.347 118.970 120.200 0.194 0.000 2.246 92 E HA 0.414 4.774 4.350 0.016 0.000 0.266 92 E C 0.329 176.956 176.600 0.044 0.000 0.880 92 E CA -0.400 56.052 56.400 0.087 0.000 0.762 92 E CB 1.509 31.236 29.700 0.046 0.000 1.180 92 E HN 0.279 nan 8.360 nan 0.000 0.416 93 E N 1.508 121.668 120.200 -0.066 0.000 2.038 93 E HA -0.027 4.332 4.350 0.016 0.000 0.195 93 E C -0.244 176.239 176.600 -0.194 0.000 1.000 93 E CA 1.091 57.405 56.400 -0.144 0.000 0.803 93 E CB 0.287 29.910 29.700 -0.128 0.000 0.750 93 E HN 0.394 nan 8.360 nan 0.000 0.448 94 S N -2.426 113.159 115.700 -0.191 0.000 2.607 94 S HA 0.482 4.962 4.470 0.016 0.000 0.273 94 S C -1.700 172.753 174.600 -0.244 0.000 1.148 94 S CA -0.731 57.371 58.200 -0.163 0.000 0.833 94 S CB 1.097 64.158 63.200 -0.232 0.000 1.130 94 S HN 0.140 nan 8.310 nan 0.000 0.470 95 Y N 0.137 120.340 120.300 -0.161 0.000 2.391 95 Y HA 0.560 5.118 4.550 0.013 0.000 0.341 95 Y C -0.049 175.648 175.900 -0.338 0.000 0.965 95 Y CA -0.607 57.406 58.100 -0.144 0.000 1.067 95 Y CB 1.442 39.865 38.460 -0.061 0.000 1.199 95 Y HN 0.667 nan 8.280 nan 0.000 0.450 96 c N 2.287 120.824 118.600 -0.105 0.000 2.470 96 c HA 0.745 5.325 4.570 0.016 0.000 0.341 96 c C -0.204 173.983 174.090 0.163 0.000 1.190 96 c CA -0.981 55.184 56.329 -0.273 0.000 1.904 96 c CB 1.529 43.592 42.510 -0.744 0.000 2.354 96 c HN 0.555 nan 8.230 nan 0.000 0.509 97 V N 2.407 122.387 119.914 0.110 0.000 2.509 97 V HA 0.477 4.607 4.120 0.016 0.000 0.284 97 V C -0.546 175.843 176.094 0.491 0.000 1.047 97 V CA -0.150 62.283 62.300 0.220 0.000 0.952 97 V CB 0.571 32.369 31.823 -0.042 0.000 0.988 97 V HN 0.890 nan 8.190 nan 0.000 0.469 98 Y N 3.871 124.351 120.300 0.300 0.000 2.615 98 Y HA 0.853 5.413 4.550 0.016 0.000 0.341 98 Y C -1.115 174.939 175.900 0.257 0.000 1.089 98 Y CA -2.223 56.031 58.100 0.255 0.000 1.049 98 Y CB 1.631 40.106 38.460 0.025 0.000 1.296 98 Y HN 0.568 nan 8.280 nan 0.000 0.470 99 F N 0.220 120.273 119.950 0.171 0.000 2.579 99 F HA 0.790 5.327 4.527 0.017 0.000 0.324 99 F C -1.146 174.845 175.800 0.318 0.000 1.058 99 F CA -1.576 56.506 58.000 0.137 0.000 0.944 99 F CB 2.101 41.251 39.000 0.250 0.000 1.245 99 F HN 0.626 nan 8.300 nan 0.000 0.477 100 K N 1.021 121.657 120.400 0.395 0.000 2.235 100 K HA 0.301 4.631 4.320 0.016 0.000 0.266 100 K C 0.585 177.473 176.600 0.479 0.000 0.980 100 K CA -0.260 56.226 56.287 0.331 0.000 0.849 100 K CB 1.664 34.329 32.500 0.276 0.000 1.098 100 K HN 0.890 nan 8.250 nan 0.000 0.445 101 S N 1.785 117.768 115.700 0.471 0.000 2.571 101 S HA -0.110 4.369 4.470 0.016 0.000 0.245 101 S C 1.193 175.992 174.600 0.332 0.000 0.976 101 S CA 1.189 59.696 58.200 0.513 0.000 0.954 101 S CB -0.199 63.304 63.200 0.505 0.000 0.756 101 S HN 0.668 nan 8.310 nan 0.000 0.535 102 T N 2.278 116.937 114.554 0.176 0.000 2.978 102 T HA 0.143 4.503 4.350 0.016 0.000 0.262 102 T C 0.445 175.130 174.700 -0.025 0.000 1.063 102 T CA 0.977 63.061 62.100 -0.027 0.000 1.140 102 T CB -0.270 68.542 68.868 -0.092 0.000 0.886 102 T HN 0.927 nan 8.240 nan 0.000 0.470 103 N N 0.362 119.104 118.700 0.070 0.000 3.020 103 N HA 0.191 4.941 4.740 0.016 0.000 0.248 103 N C -0.874 174.693 175.510 0.094 0.000 1.480 103 N CA -0.874 52.197 53.050 0.036 0.000 0.874 103 N CB 0.153 38.659 38.487 0.031 0.000 1.433 103 N HN -0.110 nan 8.380 nan 0.000 0.530 104 N N -0.698 118.024 118.700 0.037 0.000 2.327 104 N HA 0.087 4.837 4.740 0.016 0.000 0.231 104 N C -0.826 174.829 175.510 0.241 0.000 1.130 104 N CA -0.184 52.901 53.050 0.058 0.000 0.845 104 N CB 0.114 38.527 38.487 -0.123 0.000 1.073 104 N HN 0.343 nan 8.380 nan 0.000 0.496 105 K N 0.647 121.188 120.400 0.234 0.000 2.218 105 K HA 0.123 4.453 4.320 0.016 0.000 0.276 105 K C -0.214 176.650 176.600 0.440 0.000 1.022 105 K CA -0.292 56.151 56.287 0.261 0.000 0.946 105 K CB 0.619 33.203 32.500 0.139 0.000 1.000 105 K HN 0.169 nan 8.250 nan 0.000 0.468 106 W N 2.382 123.736 121.300 0.091 0.000 2.316 106 W HA 0.331 5.000 4.660 0.015 0.000 0.321 106 W C 0.558 177.057 176.519 -0.035 0.000 1.203 106 W CA -0.506 56.880 57.345 0.068 0.000 1.214 106 W CB 0.166 29.685 29.460 0.099 0.000 1.169 106 W HN 0.351 nan 8.180 nan 0.000 0.561 107 R N 1.121 121.616 120.500 -0.008 0.000 2.771 107 R HA 0.619 4.968 4.340 0.016 0.000 0.274 107 R C -0.496 175.762 176.300 -0.070 0.000 0.987 107 R CA -0.939 55.039 56.100 -0.204 0.000 0.908 107 R CB 2.066 31.935 30.300 -0.719 0.000 1.213 107 R HN 0.427 nan 8.270 nan 0.000 0.468 108 S N 1.009 116.877 115.700 0.281 0.000 2.593 108 S HA 0.737 5.216 4.470 0.016 0.000 0.297 108 S C -0.424 174.630 174.600 0.757 0.000 1.112 108 S CA -0.920 57.577 58.200 0.494 0.000 1.043 108 S CB 2.317 65.795 63.200 0.463 0.000 1.054 108 S HN 0.688 nan 8.310 nan 0.000 0.516 109 R N 0.206 121.150 120.500 0.740 0.000 2.629 109 R HA 0.559 4.909 4.340 0.016 0.000 0.266 109 R C -1.256 175.213 176.300 0.282 0.000 1.051 109 R CA -0.669 55.751 56.100 0.534 0.000 0.895 109 R CB 1.459 31.896 30.300 0.229 0.000 1.246 109 R HN 1.012 nan 8.270 nan 0.000 0.459 110 A N 2.445 125.203 122.820 -0.103 0.000 2.537 110 A HA 0.101 4.431 4.320 0.016 0.000 0.260 110 A C 1.178 178.717 177.584 -0.074 0.000 1.082 110 A CA -0.189 51.584 52.037 -0.440 0.000 0.765 110 A CB -0.389 18.391 19.000 -0.368 0.000 1.019 110 A HN 0.975 nan 8.150 nan 0.000 0.507 111 c N 1.591 120.083 118.600 -0.180 0.000 2.398 111 c HA -0.197 4.382 4.570 0.016 0.000 0.282 111 c C 2.492 176.549 174.090 -0.056 0.000 1.275 111 c CA 1.513 57.724 56.329 -0.198 0.000 1.797 111 c CB -1.508 40.801 42.510 -0.335 0.000 1.991 111 c HN 0.999 nan 8.230 nan 0.000 0.505 112 R N -0.321 120.158 120.500 -0.035 0.000 2.313 112 R HA 0.141 4.491 4.340 0.016 0.000 0.199 112 R C 0.626 176.967 176.300 0.069 0.000 0.958 112 R CA 0.448 56.548 56.100 0.001 0.000 1.047 112 R CB -0.220 30.058 30.300 -0.037 0.000 0.955 112 R HN 0.309 nan 8.270 nan 0.000 0.481 113 M N 1.053 120.743 119.600 0.150 0.000 2.228 113 M HA 0.231 4.720 4.480 0.016 0.000 0.326 113 M C 0.296 176.706 176.300 0.182 0.000 1.122 113 M CA -0.334 55.039 55.300 0.121 0.000 1.161 113 M CB 0.868 33.506 32.600 0.064 0.000 1.437 113 M HN 0.068 nan 8.290 nan 0.000 0.465 114 M N 1.482 121.083 119.600 0.003 0.000 2.242 114 M HA 0.555 5.045 4.480 0.016 0.000 0.344 114 M C -0.166 175.961 176.300 -0.288 0.000 1.140 114 M CA -0.102 55.163 55.300 -0.058 0.000 1.160 114 M CB 0.540 33.076 32.600 -0.107 0.000 1.491 114 M HN 0.774 nan 8.290 nan 0.000 0.459 115 A N 2.705 125.314 122.820 -0.351 0.000 2.590 115 A HA 0.517 4.847 4.320 0.016 0.000 0.294 115 A C -0.994 176.312 177.584 -0.464 0.000 1.046 115 A CA -0.814 50.768 52.037 -0.758 0.000 0.684 115 A CB 1.284 19.211 19.000 -1.789 0.000 1.279 115 A HN 0.749 nan 8.150 nan 0.000 0.415 116 Q N -0.595 118.850 119.800 -0.591 0.000 2.308 116 Q HA 0.784 5.133 4.340 0.016 0.000 0.207 116 Q C -0.628 175.369 176.000 -0.004 0.000 1.035 116 Q CA -0.018 55.525 55.803 -0.434 0.000 1.008 116 Q CB 0.772 28.897 28.738 -1.022 0.000 1.168 116 Q HN 0.935 nan 8.270 nan 0.000 0.565 117 F N -3.527 116.484 119.950 0.102 0.000 2.817 117 F HA 0.691 5.228 4.527 0.016 0.000 0.317 117 F C -1.682 174.421 175.800 0.505 0.000 1.168 117 F CA -1.262 56.959 58.000 0.368 0.000 0.911 117 F CB 0.678 39.849 39.000 0.285 0.000 1.337 117 F HN 0.161 nan 8.300 nan 0.000 0.464 118 V N 1.050 121.312 119.914 0.580 0.000 2.577 118 V HA 0.494 4.624 4.120 0.016 0.000 0.303 118 V C -0.536 175.884 176.094 0.543 0.000 1.042 118 V CA -0.775 61.788 62.300 0.438 0.000 0.872 118 V CB 1.280 33.321 31.823 0.363 0.000 0.998 118 V HN 1.125 nan 8.190 nan 0.000 0.423 119 c N 3.344 122.286 118.600 0.570 0.000 2.362 119 c HA 0.800 5.380 4.570 0.016 0.000 0.363 119 c C 0.213 174.634 174.090 0.551 0.000 1.220 119 c CA -0.340 56.353 56.329 0.607 0.000 2.379 119 c CB 1.003 43.989 42.510 0.794 0.000 2.351 119 c HN 1.004 nan 8.230 nan 0.000 0.582 120 E N 0.417 120.957 120.200 0.566 0.000 2.352 120 E HA 0.656 5.016 4.350 0.016 0.000 0.280 120 E C -1.818 175.017 176.600 0.391 0.000 0.930 120 E CA -0.405 56.205 56.400 0.350 0.000 0.765 120 E CB 1.736 31.564 29.700 0.213 0.000 1.219 120 E HN 0.622 nan 8.360 nan 0.000 0.434 121 F N 0.654 120.676 119.950 0.120 0.000 2.631 121 F HA 0.461 4.998 4.527 0.016 0.000 0.308 121 F C -1.078 174.657 175.800 -0.109 0.000 1.097 121 F CA -0.990 57.019 58.000 0.016 0.000 0.952 121 F CB 1.309 40.246 39.000 -0.106 0.000 1.307 121 F HN 0.420 nan 8.300 nan 0.000 0.450 122 Q N 2.579 122.460 119.800 0.135 0.000 2.227 122 Q HA 0.637 4.987 4.340 0.016 0.000 0.245 122 Q C 0.100 176.054 176.000 -0.076 0.000 0.926 122 Q CA 0.103 55.727 55.803 -0.297 0.000 0.895 122 Q CB 1.598 30.147 28.738 -0.314 0.000 1.230 122 Q HN 1.800 nan 8.270 nan 0.000 0.450 123 A N 0.000 122.690 122.820 -0.217 0.000 2.254 123 A HA 0.000 4.330 4.320 0.016 0.000 0.244 123 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 123 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486