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 1lmn_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVYDRcELAR ALKASGMDGY AGNSLPNWVc LSKWESSYNT QATNRNTDGS DATA SEQUENCE TDYGIFQINS RYWcDDGRTP GAKNVcGIRc SQLLTDDLTV AIRcAKRVVL DATA SEQUENCE DPNGIGAWVA WRLHcQNQDL RSYVAGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.634 176.600 0.056 0.000 0.988 1 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 1 K CB 0.000 32.442 32.500 -0.097 0.000 1.064 2 V N 4.676 124.591 119.914 0.002 0.000 2.318 2 V HA 0.326 4.446 4.120 -0.001 0.000 0.271 2 V C -0.634 175.473 176.094 0.021 0.000 1.030 2 V CA -0.606 61.739 62.300 0.075 0.000 0.844 2 V CB 0.103 31.960 31.823 0.057 0.000 1.015 2 V HN 0.563 nan 8.190 nan 0.000 0.460 3 Y N 2.468 122.769 120.300 0.003 0.000 2.326 3 Y HA 0.248 4.797 4.550 -0.001 0.000 0.333 3 Y C 0.778 176.594 175.900 -0.140 0.000 1.240 3 Y CA -0.333 57.723 58.100 -0.073 0.000 1.365 3 Y CB 0.608 38.999 38.460 -0.114 0.000 1.289 3 Y HN 0.773 nan 8.280 nan 0.000 0.548 4 D N 1.189 121.560 120.400 -0.049 0.000 2.302 4 D HA 0.138 4.777 4.640 -0.001 0.000 0.248 4 D C 1.312 177.439 176.300 -0.289 0.000 1.094 4 D CA -0.399 53.524 54.000 -0.128 0.000 0.897 4 D CB 0.902 41.650 40.800 -0.086 0.000 1.200 4 D HN 0.555 nan 8.370 nan 0.000 0.429 5 R N 2.513 122.754 120.500 -0.432 0.000 2.096 5 R HA -0.195 4.144 4.340 -0.001 0.000 0.240 5 R C 1.442 177.603 176.300 -0.232 0.000 1.139 5 R CA 2.008 57.786 56.100 -0.537 0.000 0.952 5 R CB -0.642 29.508 30.300 -0.250 0.000 0.854 5 R HN 0.675 nan 8.270 nan 0.000 0.436 6 c N 0.398 118.928 118.600 -0.116 0.000 2.467 6 c HA 0.016 4.585 4.570 -0.001 0.000 0.279 6 c C 2.507 176.581 174.090 -0.028 0.000 1.347 6 c CA 0.503 56.803 56.329 -0.048 0.000 1.748 6 c CB -0.620 41.873 42.510 -0.028 0.000 1.977 6 c HN 0.643 nan 8.230 nan 0.000 0.501 7 E N 0.701 120.887 120.200 -0.022 0.000 2.077 7 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 7 E C 2.052 178.717 176.600 0.108 0.000 0.989 7 E CA 1.098 57.527 56.400 0.047 0.000 0.800 7 E CB -0.153 29.571 29.700 0.040 0.000 0.746 7 E HN 0.520 nan 8.360 nan 0.000 0.452 8 L N 0.905 122.161 121.223 0.055 0.000 2.027 8 L HA -0.046 4.293 4.340 -0.001 0.000 0.206 8 L C 2.324 179.158 176.870 -0.060 0.000 1.074 8 L CA 2.126 56.916 54.840 -0.083 0.000 0.745 8 L CB -0.738 41.183 42.059 -0.231 0.000 0.898 8 L HN 0.159 nan 8.230 nan 0.000 0.433 9 A N -0.228 122.573 122.820 -0.031 0.000 1.883 9 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 9 A C 2.424 180.014 177.584 0.010 0.000 1.186 9 A CA 1.999 54.044 52.037 0.013 0.000 0.624 9 A CB -0.607 18.413 19.000 0.033 0.000 0.822 9 A HN 0.518 nan 8.150 nan 0.000 0.444 10 R N -0.756 119.749 120.500 0.009 0.000 2.081 10 R HA -0.093 4.247 4.340 -0.001 0.000 0.235 10 R C 2.483 178.785 176.300 0.003 0.000 1.131 10 R CA 1.254 57.360 56.100 0.011 0.000 0.960 10 R CB -0.488 29.822 30.300 0.016 0.000 0.856 10 R HN 0.529 nan 8.270 nan 0.000 0.436 11 A N 1.187 124.008 122.820 0.002 0.000 1.930 11 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 11 A C 2.190 179.740 177.584 -0.057 0.000 1.175 11 A CA 0.981 53.008 52.037 -0.016 0.000 0.627 11 A CB -0.389 18.608 19.000 -0.005 0.000 0.815 11 A HN 0.148 nan 8.150 nan 0.000 0.443 12 L N -0.876 120.307 121.223 -0.067 0.000 2.027 12 L HA -0.162 4.178 4.340 -0.001 0.000 0.206 12 L C 2.603 179.423 176.870 -0.083 0.000 1.074 12 L CA 1.821 56.603 54.840 -0.097 0.000 0.745 12 L CB -0.445 41.575 42.059 -0.065 0.000 0.898 12 L HN 0.383 nan 8.230 nan 0.000 0.433 13 K N 0.965 121.346 120.400 -0.031 0.000 2.057 13 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 13 K C 1.993 178.581 176.600 -0.021 0.000 1.049 13 K CA 1.632 57.912 56.287 -0.011 0.000 0.931 13 K CB -0.318 32.189 32.500 0.013 0.000 0.714 13 K HN 0.209 nan 8.250 nan 0.000 0.440 14 A N -0.298 122.508 122.820 -0.023 0.000 1.972 14 A HA -0.058 4.262 4.320 -0.001 0.000 0.219 14 A C 1.996 179.557 177.584 -0.038 0.000 1.169 14 A CA 1.866 53.890 52.037 -0.022 0.000 0.635 14 A CB -0.467 18.524 19.000 -0.014 0.000 0.810 14 A HN 0.329 nan 8.150 nan 0.000 0.446 15 S N -1.471 114.189 115.700 -0.066 0.000 2.631 15 S HA 0.366 4.836 4.470 -0.001 0.000 0.217 15 S C 1.266 175.793 174.600 -0.120 0.000 0.958 15 S CA 0.678 58.820 58.200 -0.098 0.000 0.920 15 S CB -0.053 63.065 63.200 -0.137 0.000 0.776 15 S HN 1.556 nan 8.310 nan 0.000 0.517 16 G N 1.586 110.337 108.800 -0.081 0.000 2.147 16 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.244 16 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.244 16 G C 0.715 175.578 174.900 -0.062 0.000 1.005 16 G CA 0.426 45.501 45.100 -0.041 0.000 0.713 16 G HN 0.385 nan 8.290 nan 0.000 0.515 17 M N 0.157 119.652 119.600 -0.174 0.000 2.419 17 M HA 0.101 4.580 4.480 -0.001 0.000 0.264 17 M C 0.963 177.247 176.300 -0.027 0.000 1.082 17 M CA 0.464 55.566 55.300 -0.332 0.000 1.119 17 M CB -0.616 31.546 32.600 -0.730 0.000 1.398 17 M HN 0.259 nan 8.290 nan 0.000 0.453 18 D N 1.187 121.618 120.400 0.051 0.000 2.346 18 D HA 0.301 4.941 4.640 -0.001 0.000 0.267 18 D C 1.130 177.519 176.300 0.148 0.000 1.320 18 D CA 1.224 55.307 54.000 0.138 0.000 0.951 18 D CB -0.079 40.777 40.800 0.093 0.000 1.079 18 D HN 0.573 nan 8.370 nan 0.000 0.509 19 G N 3.522 112.446 108.800 0.206 0.000 2.159 19 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.227 19 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.227 19 G C 0.239 175.230 174.900 0.151 0.000 0.986 19 G CA -0.068 45.121 45.100 0.148 0.000 0.651 19 G HN 0.563 nan 8.290 nan 0.000 0.523 20 Y N 1.154 121.538 120.300 0.140 0.000 2.650 20 Y HA 0.303 4.852 4.550 -0.001 0.000 0.331 20 Y C 1.312 177.297 175.900 0.141 0.000 1.165 20 Y CA 0.968 59.126 58.100 0.096 0.000 1.473 20 Y CB 0.374 38.832 38.460 -0.003 0.000 1.224 20 Y HN 1.664 nan 8.280 nan 0.000 0.533 21 A N 4.226 126.787 122.820 -0.432 0.000 2.783 21 A HA -0.141 4.179 4.320 -0.001 0.000 0.292 21 A C 1.546 179.085 177.584 -0.075 0.000 1.495 21 A CA 1.404 53.292 52.037 -0.248 0.000 0.787 21 A CB -2.238 16.692 19.000 -0.116 0.000 1.017 21 A HN 2.399 nan 8.150 nan 0.000 0.516 22 G N -2.078 106.692 108.800 -0.049 0.000 2.148 22 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.254 22 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.254 22 G C -0.244 174.661 174.900 0.007 0.000 0.981 22 G CA 0.601 45.692 45.100 -0.015 0.000 0.670 22 G HN 1.458 nan 8.290 nan 0.000 0.528 23 N N 1.163 119.900 118.700 0.060 0.000 2.457 23 N HA 0.525 5.265 4.740 -0.001 0.000 0.250 23 N C 0.361 175.947 175.510 0.125 0.000 0.982 23 N CA 0.203 53.241 53.050 -0.020 0.000 0.941 23 N CB 1.303 39.640 38.487 -0.250 0.000 1.120 23 N HN 0.463 nan 8.380 nan 0.000 0.505 24 S N 1.502 117.242 115.700 0.067 0.000 2.584 24 S HA 0.065 4.535 4.470 -0.001 0.000 0.270 24 S C 1.268 175.985 174.600 0.194 0.000 1.346 24 S CA -0.755 57.524 58.200 0.131 0.000 1.018 24 S CB 0.750 64.006 63.200 0.093 0.000 0.899 24 S HN 0.509 nan 8.310 nan 0.000 0.542 25 L N 2.048 123.415 121.223 0.241 0.000 2.021 25 L HA 0.013 4.353 4.340 -0.001 0.000 0.215 25 L C -1.002 176.007 176.870 0.232 0.000 1.074 25 L CA 2.058 57.071 54.840 0.288 0.000 0.760 25 L CB -1.600 40.567 42.059 0.180 0.000 0.889 25 L HN 0.588 nan 8.230 nan 0.000 0.433 26 P HA -0.140 nan 4.420 nan 0.000 0.218 26 P C 1.111 178.450 177.300 0.066 0.000 1.146 26 P CA 1.410 64.603 63.100 0.155 0.000 0.813 26 P CB -0.233 31.570 31.700 0.173 0.000 0.778 27 N N -1.504 117.209 118.700 0.021 0.000 2.084 27 N HA -0.158 4.582 4.740 -0.001 0.000 0.190 27 N C 1.658 177.065 175.510 -0.171 0.000 1.030 27 N CA 1.315 54.321 53.050 -0.074 0.000 0.849 27 N CB -0.617 37.708 38.487 -0.270 0.000 1.012 27 N HN 0.326 nan 8.380 nan 0.000 0.423 28 W N 1.092 122.373 121.300 -0.032 0.000 2.418 28 W HA -0.015 4.645 4.660 -0.000 0.000 0.292 28 W C 2.307 178.840 176.519 0.023 0.000 1.213 28 W CA -0.011 57.291 57.345 -0.071 0.000 1.283 28 W CB -0.578 28.834 29.460 -0.082 0.000 1.119 28 W HN -0.181 nan 8.180 nan 0.000 0.542 29 V N -0.491 119.567 119.914 0.240 0.000 2.379 29 V HA -0.304 3.816 4.120 -0.001 0.000 0.245 29 V C 2.179 178.312 176.094 0.066 0.000 1.044 29 V CA 1.638 64.070 62.300 0.219 0.000 1.036 29 V CB -1.206 30.760 31.823 0.239 0.000 0.664 29 V HN 0.411 nan 8.190 nan 0.000 0.453 30 c N 0.722 119.147 118.600 -0.290 0.000 2.413 30 c HA -0.153 4.416 4.570 -0.001 0.000 0.276 30 c C 2.741 176.833 174.090 0.003 0.000 1.236 30 c CA 1.504 57.456 56.329 -0.629 0.000 1.735 30 c CB -1.035 41.015 42.510 -0.767 0.000 2.031 30 c HN 0.637 nan 8.230 nan 0.000 0.474 31 L N 1.731 122.999 121.223 0.074 0.000 2.042 31 L HA -0.033 4.307 4.340 -0.001 0.000 0.210 31 L C 2.371 179.312 176.870 0.118 0.000 1.076 31 L CA 2.796 57.714 54.840 0.130 0.000 0.749 31 L CB -1.627 40.401 42.059 -0.051 0.000 0.893 31 L HN 0.342 nan 8.230 nan 0.000 0.432 32 S N -0.018 115.754 115.700 0.119 0.000 2.368 32 S HA -0.171 4.299 4.470 -0.001 0.000 0.225 32 S C 1.933 176.433 174.600 -0.167 0.000 1.030 32 S CA 1.300 59.542 58.200 0.070 0.000 0.999 32 S CB -0.430 62.868 63.200 0.164 0.000 0.844 32 S HN 0.487 nan 8.310 nan 0.000 0.459 33 K N 0.282 120.486 120.400 -0.326 0.000 2.009 33 K HA -0.145 4.174 4.320 -0.001 0.000 0.210 33 K C 1.732 177.923 176.600 -0.681 0.000 1.049 33 K CA 1.551 57.302 56.287 -0.893 0.000 0.929 33 K CB -0.297 31.796 32.500 -0.678 0.000 0.714 33 K HN 0.499 nan 8.250 nan 0.000 0.440 34 W N 1.247 122.436 121.300 -0.185 0.000 2.476 34 W HA 0.001 4.661 4.660 -0.000 0.000 0.281 34 W C 2.270 178.766 176.519 -0.037 0.000 1.230 34 W CA -0.051 57.214 57.345 -0.134 0.000 1.287 34 W CB 0.088 29.497 29.460 -0.084 0.000 1.108 34 W HN 0.111 nan 8.180 nan 0.000 0.567 35 E N -0.196 120.118 120.200 0.189 0.000 2.076 35 E HA -0.089 4.260 4.350 -0.001 0.000 0.190 35 E C 1.878 178.524 176.600 0.076 0.000 0.979 35 E CA 1.731 58.238 56.400 0.178 0.000 0.807 35 E CB -0.306 29.529 29.700 0.226 0.000 0.761 35 E HN 0.320 nan 8.360 nan 0.000 0.454 36 S N -1.676 114.009 115.700 -0.024 0.000 2.817 36 S HA 0.137 4.606 4.470 -0.001 0.000 0.262 36 S C 0.414 174.941 174.600 -0.122 0.000 1.051 36 S CA 0.186 58.357 58.200 -0.048 0.000 1.185 36 S CB 0.632 63.817 63.200 -0.025 0.000 1.152 36 S HN -0.045 nan 8.310 nan 0.000 0.653 37 S N 1.276 116.805 115.700 -0.285 0.000 3.641 37 S HA -0.209 4.260 4.470 -0.001 0.000 0.346 37 S C -0.131 174.329 174.600 -0.233 0.000 1.074 37 S CA 0.802 58.754 58.200 -0.413 0.000 1.026 37 S CB -2.462 60.609 63.200 -0.216 0.000 0.908 37 S HN 1.023 nan 8.310 nan 0.000 0.479 38 Y N -2.665 117.605 120.300 -0.051 0.000 4.490 38 Y HA -0.214 4.336 4.550 -0.000 0.000 0.233 38 Y C 0.537 176.452 175.900 0.025 0.000 1.101 38 Y CA 0.560 58.644 58.100 -0.027 0.000 2.010 38 Y CB -2.138 36.335 38.460 0.020 0.000 1.622 38 Y HN 0.641 nan 8.280 nan 0.000 0.675 39 N N 0.950 119.715 118.700 0.108 0.000 2.485 39 N HA 0.223 4.962 4.740 -0.001 0.000 0.243 39 N C 1.086 176.632 175.510 0.059 0.000 0.987 39 N CA 0.507 53.610 53.050 0.090 0.000 0.940 39 N CB 1.017 39.533 38.487 0.047 0.000 1.122 39 N HN 0.281 nan 8.380 nan 0.000 0.509 40 T N 0.725 115.334 114.554 0.090 0.000 2.897 40 T HA -0.162 4.188 4.350 -0.001 0.000 0.271 40 T C 0.936 175.673 174.700 0.062 0.000 1.084 40 T CA 1.284 63.414 62.100 0.051 0.000 1.123 40 T CB -0.081 68.844 68.868 0.094 0.000 0.865 40 T HN 0.575 nan 8.240 nan 0.000 0.496 41 Q N 0.691 120.530 119.800 0.065 0.000 2.360 41 Q HA 0.468 4.808 4.340 -0.001 0.000 0.202 41 Q C 0.847 176.882 176.000 0.059 0.000 0.915 41 Q CA -0.139 55.705 55.803 0.068 0.000 0.943 41 Q CB 0.210 28.981 28.738 0.055 0.000 1.064 41 Q HN 0.704 nan 8.270 nan 0.000 0.511 42 A N 1.920 124.768 122.820 0.046 0.000 2.511 42 A HA 0.263 4.583 4.320 -0.001 0.000 0.242 42 A C 0.423 178.013 177.584 0.010 0.000 1.069 42 A CA 0.291 52.344 52.037 0.026 0.000 0.763 42 A CB 0.119 19.132 19.000 0.021 0.000 1.001 42 A HN 0.224 nan 8.150 nan 0.000 0.498 43 T N -0.122 114.411 114.554 -0.035 0.000 2.893 43 T HA 0.633 4.982 4.350 -0.001 0.000 0.293 43 T C -0.895 173.739 174.700 -0.110 0.000 1.027 43 T CA -0.838 61.176 62.100 -0.142 0.000 0.988 43 T CB 1.496 70.262 68.868 -0.169 0.000 1.043 43 T HN 0.655 nan 8.240 nan 0.000 0.461 44 N N 0.667 119.272 118.700 -0.158 0.000 2.549 44 N HA 0.425 5.164 4.740 -0.001 0.000 0.290 44 N C -1.055 174.397 175.510 -0.096 0.000 1.122 44 N CA -0.609 52.392 53.050 -0.081 0.000 0.885 44 N CB 1.690 40.163 38.487 -0.023 0.000 1.455 44 N HN 0.746 nan 8.380 nan 0.000 0.521 45 R N 2.285 122.745 120.500 -0.067 0.000 2.410 45 R HA 0.448 4.788 4.340 -0.001 0.000 0.288 45 R C -0.800 175.491 176.300 -0.015 0.000 1.051 45 R CA -0.124 55.947 56.100 -0.048 0.000 1.021 45 R CB 0.277 30.557 30.300 -0.035 0.000 1.032 45 R HN 0.635 nan 8.270 nan 0.000 0.481 46 N N 0.002 118.699 118.700 -0.004 0.000 2.459 46 N HA 0.154 4.894 4.740 -0.001 0.000 0.288 46 N C 0.429 175.945 175.510 0.010 0.000 1.186 46 N CA -0.182 52.875 53.050 0.011 0.000 0.917 46 N CB 1.641 40.142 38.487 0.024 0.000 1.219 46 N HN 0.796 nan 8.380 nan 0.000 0.525 47 T N -2.462 112.100 114.554 0.014 0.000 2.849 47 T HA -0.225 4.124 4.350 -0.001 0.000 0.270 47 T C 1.059 175.763 174.700 0.007 0.000 1.066 47 T CA 1.553 63.660 62.100 0.011 0.000 1.130 47 T CB -0.339 68.537 68.868 0.014 0.000 0.864 47 T HN 0.699 nan 8.240 nan 0.000 0.481 48 D N 0.688 121.092 120.400 0.006 0.000 2.340 48 D HA 0.219 4.858 4.640 -0.001 0.000 0.220 48 D C 1.660 177.954 176.300 -0.011 0.000 1.039 48 D CA 0.673 54.671 54.000 -0.003 0.000 0.866 48 D CB -0.610 40.188 40.800 -0.002 0.000 0.913 48 D HN 0.664 nan 8.370 nan 0.000 0.523 49 G N 0.201 108.999 108.800 -0.003 0.000 2.194 49 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.236 49 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.236 49 G C 0.408 175.311 174.900 0.005 0.000 0.987 49 G CA 0.410 45.510 45.100 -0.002 0.000 0.635 49 G HN 0.831 nan 8.290 nan 0.000 0.520 50 S N -0.259 115.441 115.700 0.001 0.000 2.652 50 S HA 0.793 5.263 4.470 -0.001 0.000 0.270 50 S C -0.053 174.564 174.600 0.028 0.000 1.243 50 S CA 0.662 58.874 58.200 0.020 0.000 0.999 50 S CB 2.204 65.406 63.200 0.002 0.000 0.973 50 S HN 0.716 nan 8.310 nan 0.000 0.544 51 T N 1.484 116.073 114.554 0.058 0.000 2.900 51 T HA 0.480 4.830 4.350 -0.001 0.000 0.295 51 T C -1.637 172.995 174.700 -0.112 0.000 1.044 51 T CA -0.771 61.271 62.100 -0.097 0.000 0.995 51 T CB 1.422 70.123 68.868 -0.277 0.000 1.072 51 T HN 0.644 nan 8.240 nan 0.000 0.473 52 D N 1.482 121.760 120.400 -0.204 0.000 2.198 52 D HA 0.396 5.036 4.640 -0.001 0.000 0.245 52 D C -0.977 175.174 176.300 -0.248 0.000 1.079 52 D CA -0.026 53.943 54.000 -0.051 0.000 0.854 52 D CB 1.088 41.922 40.800 0.057 0.000 1.148 52 D HN 0.422 nan 8.370 nan 0.000 0.456 53 Y N 0.433 120.821 120.300 0.146 0.000 2.376 53 Y HA 0.497 5.047 4.550 -0.001 0.000 0.340 53 Y C 1.139 177.115 175.900 0.127 0.000 0.965 53 Y CA -0.335 57.839 58.100 0.122 0.000 1.078 53 Y CB 2.106 40.635 38.460 0.116 0.000 1.193 53 Y HN 0.653 nan 8.280 nan 0.000 0.452 54 G N 2.085 111.017 108.800 0.221 0.000 2.693 54 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.226 54 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.226 54 G C 0.677 175.599 174.900 0.037 0.000 1.354 54 G CA -0.047 45.124 45.100 0.119 0.000 0.873 54 G HN 0.817 nan 8.290 nan 0.000 0.562 55 I N -0.750 119.748 120.570 -0.120 0.000 2.335 55 I HA -0.046 4.123 4.170 -0.001 0.000 0.251 55 I C 1.988 177.941 176.117 -0.272 0.000 1.129 55 I CA 1.836 62.959 61.300 -0.295 0.000 1.402 55 I CB -0.148 37.517 38.000 -0.559 0.000 1.069 55 I HN 0.375 nan 8.210 nan 0.000 0.424 56 F N 0.456 120.476 119.950 0.116 0.000 2.695 56 F HA 0.212 4.739 4.527 -0.001 0.000 0.303 56 F C 0.731 176.764 175.800 0.388 0.000 1.091 56 F CA -0.531 57.574 58.000 0.176 0.000 1.300 56 F CB -0.389 38.729 39.000 0.196 0.000 1.071 56 F HN -0.024 nan 8.300 nan 0.000 0.578 57 Q N 1.213 121.251 119.800 0.397 0.000 2.437 57 Q HA -0.217 4.123 4.340 -0.001 0.000 0.354 57 Q C -0.174 176.069 176.000 0.406 0.000 1.402 57 Q CA 0.621 56.631 55.803 0.344 0.000 1.020 57 Q CB -1.730 27.183 28.738 0.292 0.000 1.220 57 Q HN 0.485 nan 8.270 nan 0.000 0.368 58 I N 1.171 121.987 120.570 0.411 0.000 2.496 58 I HA 0.062 4.231 4.170 -0.001 0.000 0.285 58 I C 1.268 177.621 176.117 0.395 0.000 1.080 58 I CA 0.008 61.513 61.300 0.341 0.000 1.404 58 I CB 0.564 38.735 38.000 0.285 0.000 1.403 58 I HN 0.189 nan 8.210 nan 0.000 0.539 59 N N 3.970 122.923 118.700 0.422 0.000 2.499 59 N HA 0.024 4.764 4.740 -0.001 0.000 0.281 59 N C 0.933 176.676 175.510 0.389 0.000 1.098 59 N CA -0.146 53.139 53.050 0.392 0.000 0.979 59 N CB 1.337 40.036 38.487 0.353 0.000 1.121 59 N HN 0.700 nan 8.380 nan 0.000 0.466 60 S N 3.213 119.092 115.700 0.298 0.000 2.555 60 S HA -0.058 4.411 4.470 -0.001 0.000 0.230 60 S C 1.657 176.250 174.600 -0.013 0.000 0.978 60 S CA 0.284 58.599 58.200 0.193 0.000 0.934 60 S CB 0.031 63.388 63.200 0.262 0.000 0.766 60 S HN 0.685 nan 8.310 nan 0.000 0.533 61 R N -0.134 120.270 120.500 -0.159 0.000 2.119 61 R HA 0.050 4.390 4.340 -0.001 0.000 0.222 61 R C 1.024 176.876 176.300 -0.746 0.000 1.088 61 R CA 1.363 57.155 56.100 -0.513 0.000 0.984 61 R CB -0.075 29.755 30.300 -0.783 0.000 0.884 61 R HN 0.619 nan 8.270 nan 0.000 0.447 62 Y N -3.625 116.500 120.300 -0.293 0.000 2.526 62 Y HA 0.168 4.718 4.550 -0.001 0.000 0.265 62 Y C 1.071 176.545 175.900 -0.709 0.000 1.092 62 Y CA -0.450 57.258 58.100 -0.653 0.000 1.277 62 Y CB 0.108 37.839 38.460 -1.215 0.000 1.228 62 Y HN 0.019 nan 8.280 nan 0.000 0.507 63 W N -0.234 121.160 121.300 0.156 0.000 2.808 63 W HA 0.307 4.967 4.660 -0.000 0.000 0.266 63 W C 0.418 176.968 176.519 0.051 0.000 1.247 63 W CA -0.162 57.242 57.345 0.097 0.000 1.440 63 W CB 0.367 29.888 29.460 0.101 0.000 1.040 63 W HN -0.018 nan 8.180 nan 0.000 0.606 64 c N -0.910 117.819 118.600 0.216 0.000 3.080 64 c HA 0.629 5.199 4.570 -0.001 0.000 0.307 64 c C -0.867 173.230 174.090 0.011 0.000 1.311 64 c CA -1.103 55.282 56.329 0.093 0.000 1.533 64 c CB 1.386 43.927 42.510 0.052 0.000 1.970 64 c HN 0.123 nan 8.230 nan 0.000 0.467 65 D N 0.702 121.085 120.400 -0.028 0.000 2.329 65 D HA 0.428 5.068 4.640 -0.001 0.000 0.232 65 D C 0.315 176.568 176.300 -0.079 0.000 1.088 65 D CA 0.040 54.016 54.000 -0.040 0.000 0.835 65 D CB 0.970 41.752 40.800 -0.029 0.000 1.078 65 D HN 0.728 nan 8.370 nan 0.000 0.495 66 D N 2.419 122.787 120.400 -0.053 0.000 2.433 66 D HA 0.152 4.792 4.640 -0.001 0.000 0.211 66 D C 1.468 177.769 176.300 0.001 0.000 1.114 66 D CA 0.231 54.200 54.000 -0.051 0.000 0.837 66 D CB -0.122 40.688 40.800 0.017 0.000 0.984 66 D HN 0.596 nan 8.370 nan 0.000 0.505 67 G N 2.090 110.888 108.800 -0.004 0.000 2.175 67 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.265 67 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.265 67 G C 0.883 175.789 174.900 0.010 0.000 0.979 67 G CA 0.681 45.781 45.100 0.000 0.000 0.663 67 G HN 0.670 nan 8.290 nan 0.000 0.533 68 R N -1.286 119.227 120.500 0.022 0.000 2.549 68 R HA 0.370 4.710 4.340 -0.001 0.000 0.399 68 R C -0.217 176.094 176.300 0.018 0.000 0.964 68 R CA 0.314 56.428 56.100 0.023 0.000 1.173 68 R CB 0.051 30.375 30.300 0.039 0.000 1.535 68 R HN 0.190 nan 8.270 nan 0.000 0.551 69 T N 3.562 118.121 114.554 0.009 0.000 2.758 69 T HA 0.409 4.759 4.350 -0.001 0.000 0.285 69 T C -2.548 172.130 174.700 -0.038 0.000 0.981 69 T CA -1.534 60.560 62.100 -0.011 0.000 0.965 69 T CB 1.826 70.685 68.868 -0.014 0.000 0.927 69 T HN 0.077 nan 8.240 nan 0.000 0.448 70 P HA 0.338 nan 4.420 nan 0.000 0.276 70 P C 0.688 177.939 177.300 -0.081 0.000 1.235 70 P CA 0.024 63.094 63.100 -0.051 0.000 0.772 70 P CB 0.496 32.173 31.700 -0.038 0.000 0.871 71 G N 1.937 110.690 108.800 -0.078 0.000 2.333 71 G HA2 0.004 3.964 3.960 -0.001 0.000 0.296 71 G HA3 0.004 3.964 3.960 -0.001 0.000 0.296 71 G C 0.251 175.064 174.900 -0.145 0.000 1.059 71 G CA -0.033 45.010 45.100 -0.096 0.000 1.050 71 G HN 0.870 nan 8.290 nan 0.000 0.508 72 A N -0.781 121.964 122.820 -0.125 0.000 2.306 72 A HA 0.850 5.170 4.320 -0.001 0.000 0.314 72 A C 0.934 178.441 177.584 -0.128 0.000 1.164 72 A CA 0.021 51.964 52.037 -0.156 0.000 0.822 72 A CB 0.949 19.884 19.000 -0.108 0.000 1.130 72 A HN 0.396 nan 8.150 nan 0.000 0.496 73 K N 0.481 120.786 120.400 -0.158 0.000 2.380 73 K HA 0.103 4.423 4.320 -0.001 0.000 0.198 73 K C 0.146 176.696 176.600 -0.082 0.000 1.070 73 K CA 0.141 56.359 56.287 -0.114 0.000 1.040 73 K CB 0.298 32.723 32.500 -0.125 0.000 0.903 73 K HN 0.735 nan 8.250 nan 0.000 0.549 74 N N 1.153 119.813 118.700 -0.067 0.000 2.669 74 N HA -0.172 4.568 4.740 -0.001 0.000 0.266 74 N C 0.253 175.781 175.510 0.031 0.000 1.024 74 N CA 0.213 53.264 53.050 0.002 0.000 0.766 74 N CB -1.071 37.416 38.487 0.001 0.000 0.898 74 N HN -0.027 nan 8.380 nan 0.000 0.548 75 V N -0.490 119.447 119.914 0.038 0.000 2.548 75 V HA -0.199 3.921 4.120 -0.001 0.000 0.249 75 V C 2.214 178.439 176.094 0.219 0.000 1.055 75 V CA 1.752 64.114 62.300 0.102 0.000 1.065 75 V CB -0.189 31.633 31.823 -0.002 0.000 0.681 75 V HN 0.779 nan 8.190 nan 0.000 0.462 76 c N 0.460 119.237 118.600 0.294 0.000 2.500 76 c HA 0.310 4.879 4.570 -0.001 0.000 0.273 76 c C 1.927 176.087 174.090 0.117 0.000 1.428 76 c CA 0.360 56.816 56.329 0.211 0.000 1.766 76 c CB -1.315 41.320 42.510 0.209 0.000 1.817 76 c HN 0.823 nan 8.230 nan 0.000 0.543 77 G N 1.544 110.402 108.800 0.097 0.000 2.246 77 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.273 77 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.273 77 G C -0.195 174.729 174.900 0.040 0.000 1.055 77 G CA 0.681 45.813 45.100 0.054 0.000 0.851 77 G HN 0.754 nan 8.290 nan 0.000 0.500 78 I N -4.336 116.259 120.570 0.042 0.000 3.239 78 I HA 0.840 5.010 4.170 -0.001 0.000 0.314 78 I C 0.076 176.189 176.117 -0.006 0.000 1.126 78 I CA -1.987 59.324 61.300 0.019 0.000 0.973 78 I CB 1.377 39.393 38.000 0.026 0.000 1.252 78 I HN -0.148 nan 8.210 nan 0.000 0.463 79 R N 0.983 121.466 120.500 -0.028 0.000 2.441 79 R HA 0.287 4.627 4.340 -0.001 0.000 0.284 79 R C 0.382 176.607 176.300 -0.124 0.000 1.070 79 R CA -0.463 55.597 56.100 -0.066 0.000 1.047 79 R CB 1.100 31.366 30.300 -0.057 0.000 1.016 79 R HN 0.881 nan 8.270 nan 0.000 0.477 80 c N 0.838 119.285 118.600 -0.255 0.000 2.419 80 c HA -0.116 4.453 4.570 -0.001 0.000 0.283 80 c C 2.592 176.445 174.090 -0.395 0.000 1.373 80 c CA 1.237 57.272 56.329 -0.491 0.000 1.781 80 c CB -1.022 40.754 42.510 -1.224 0.000 1.886 80 c HN 0.882 nan 8.230 nan 0.000 0.520 81 S N 1.036 116.595 115.700 -0.235 0.000 2.442 81 S HA -0.221 4.249 4.470 -0.001 0.000 0.236 81 S C 1.530 176.114 174.600 -0.027 0.000 1.007 81 S CA 1.116 59.266 58.200 -0.082 0.000 0.965 81 S CB -0.619 62.556 63.200 -0.042 0.000 0.773 81 S HN 0.775 nan 8.310 nan 0.000 0.504 82 Q N 0.519 120.299 119.800 -0.034 0.000 2.436 82 Q HA 0.215 4.555 4.340 -0.001 0.000 0.209 82 Q C 1.579 177.592 176.000 0.022 0.000 0.965 82 Q CA 0.619 56.421 55.803 -0.001 0.000 0.910 82 Q CB -0.396 28.342 28.738 -0.001 0.000 0.980 82 Q HN 0.584 nan 8.270 nan 0.000 0.491 83 L N -0.029 121.212 121.223 0.030 0.000 2.591 83 L HA 0.043 4.383 4.340 -0.001 0.000 0.228 83 L C 1.295 178.222 176.870 0.095 0.000 1.133 83 L CA 0.285 55.173 54.840 0.082 0.000 0.880 83 L CB 0.206 42.343 42.059 0.131 0.000 1.033 83 L HN 0.225 nan 8.230 nan 0.000 0.450 84 L N -0.908 120.366 121.223 0.084 0.000 2.728 84 L HA 0.143 4.483 4.340 -0.001 0.000 0.238 84 L C 1.121 178.032 176.870 0.068 0.000 1.143 84 L CA -0.198 54.698 54.840 0.093 0.000 0.937 84 L CB -0.051 42.082 42.059 0.124 0.000 1.225 84 L HN 0.206 nan 8.230 nan 0.000 0.507 85 T N -4.420 110.166 114.554 0.055 0.000 2.828 85 T HA 0.078 4.428 4.350 -0.001 0.000 0.290 85 T C 0.830 175.573 174.700 0.072 0.000 1.019 85 T CA -0.567 61.563 62.100 0.051 0.000 1.031 85 T CB 1.315 70.206 68.868 0.038 0.000 1.001 85 T HN -0.019 nan 8.240 nan 0.000 0.531 86 D N 0.208 120.651 120.400 0.072 0.000 2.178 86 D HA -0.024 4.615 4.640 -0.001 0.000 0.202 86 D C 0.563 176.959 176.300 0.160 0.000 0.974 86 D CA 1.001 55.068 54.000 0.112 0.000 0.841 86 D CB -0.377 40.445 40.800 0.037 0.000 0.953 86 D HN 0.802 nan 8.370 nan 0.000 0.478 87 D N 0.055 120.509 120.400 0.091 0.000 2.371 87 D HA 0.012 4.652 4.640 -0.001 0.000 0.256 87 D C 0.667 176.996 176.300 0.049 0.000 1.193 87 D CA -0.236 53.808 54.000 0.074 0.000 0.881 87 D CB 0.776 41.601 40.800 0.041 0.000 1.143 87 D HN -0.222 nan 8.370 nan 0.000 0.473 88 L N 3.347 124.587 121.223 0.028 0.000 2.554 88 L HA 0.049 4.388 4.340 -0.001 0.000 0.226 88 L C 2.271 179.134 176.870 -0.012 0.000 1.137 88 L CA 0.611 55.432 54.840 -0.030 0.000 0.863 88 L CB -0.603 41.388 42.059 -0.114 0.000 0.985 88 L HN 0.539 nan 8.230 nan 0.000 0.451 89 T N -0.987 113.562 114.554 -0.008 0.000 2.653 89 T HA -0.224 4.125 4.350 -0.001 0.000 0.268 89 T C 1.978 176.669 174.700 -0.016 0.000 1.035 89 T CA 1.909 63.998 62.100 -0.019 0.000 1.154 89 T CB -0.290 68.570 68.868 -0.013 0.000 0.862 89 T HN 0.142 nan 8.240 nan 0.000 0.441 90 V N 1.365 121.280 119.914 0.003 0.000 2.453 90 V HA -0.056 4.064 4.120 -0.001 0.000 0.247 90 V C 2.865 178.977 176.094 0.031 0.000 1.048 90 V CA 1.366 63.672 62.300 0.010 0.000 1.049 90 V CB -1.181 30.652 31.823 0.017 0.000 0.672 90 V HN 0.537 nan 8.190 nan 0.000 0.457 91 A N 0.091 122.950 122.820 0.065 0.000 1.908 91 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 91 A C 2.184 179.869 177.584 0.169 0.000 1.181 91 A CA 1.984 54.118 52.037 0.162 0.000 0.627 91 A CB -0.530 18.572 19.000 0.170 0.000 0.818 91 A HN 0.504 nan 8.150 nan 0.000 0.445 92 I N -1.151 119.465 120.570 0.077 0.000 2.252 92 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 92 I C 2.691 178.670 176.117 -0.229 0.000 1.102 92 I CA 1.585 62.821 61.300 -0.107 0.000 1.385 92 I CB -0.269 37.647 38.000 -0.141 0.000 1.064 92 I HN 0.394 nan 8.210 nan 0.000 0.414 93 R N 0.297 120.712 120.500 -0.142 0.000 2.081 93 R HA -0.239 4.101 4.340 -0.001 0.000 0.235 93 R C 2.521 178.739 176.300 -0.136 0.000 1.131 93 R CA 2.095 58.106 56.100 -0.148 0.000 0.960 93 R CB -0.599 29.655 30.300 -0.077 0.000 0.856 93 R HN 0.488 nan 8.270 nan 0.000 0.436 94 c N 0.178 118.729 118.600 -0.081 0.000 2.466 94 c HA 0.167 4.737 4.570 -0.001 0.000 0.278 94 c C 2.907 176.894 174.090 -0.172 0.000 1.288 94 c CA 0.803 57.091 56.329 -0.068 0.000 1.722 94 c CB -0.946 41.576 42.510 0.019 0.000 2.017 94 c HN 0.674 nan 8.230 nan 0.000 0.488 95 A N 0.561 123.267 122.820 -0.189 0.000 1.908 95 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 95 A C 2.195 179.644 177.584 -0.224 0.000 1.181 95 A CA 2.049 53.947 52.037 -0.230 0.000 0.627 95 A CB -0.642 17.918 19.000 -0.734 0.000 0.818 95 A HN 0.774 nan 8.150 nan 0.000 0.445 96 K N -1.058 119.107 120.400 -0.391 0.000 2.057 96 K HA -0.189 4.130 4.320 -0.001 0.000 0.207 96 K C 2.331 178.875 176.600 -0.093 0.000 1.049 96 K CA 1.630 57.655 56.287 -0.437 0.000 0.931 96 K CB -0.139 31.887 32.500 -0.791 0.000 0.714 96 K HN 0.388 nan 8.250 nan 0.000 0.440 97 R N 1.195 121.628 120.500 -0.112 0.000 2.090 97 R HA -0.068 4.271 4.340 -0.001 0.000 0.228 97 R C 1.838 178.057 176.300 -0.134 0.000 1.110 97 R CA 1.208 57.287 56.100 -0.035 0.000 0.973 97 R CB -0.603 29.704 30.300 0.013 0.000 0.869 97 R HN -0.049 nan 8.270 nan 0.000 0.440 98 V N 0.831 120.491 119.914 -0.423 0.000 2.343 98 V HA -0.219 3.901 4.120 -0.001 0.000 0.247 98 V C 2.205 178.158 176.094 -0.235 0.000 1.051 98 V CA 1.813 63.653 62.300 -0.767 0.000 1.036 98 V CB -0.563 30.591 31.823 -1.115 0.000 0.654 98 V HN 0.443 nan 8.190 nan 0.000 0.451 99 V N -2.078 117.857 119.914 0.035 0.000 3.444 99 V HA 0.004 4.124 4.120 -0.001 0.000 0.271 99 V C 1.866 178.022 176.094 0.103 0.000 1.188 99 V CA 1.220 63.605 62.300 0.142 0.000 1.168 99 V CB -0.960 31.062 31.823 0.331 0.000 0.810 99 V HN 0.481 nan 8.190 nan 0.000 0.500 100 L N -0.265 121.019 121.223 0.102 0.000 2.418 100 L HA 0.195 4.535 4.340 -0.001 0.000 0.218 100 L C 0.920 177.827 176.870 0.061 0.000 1.125 100 L CA 0.310 55.201 54.840 0.084 0.000 0.835 100 L CB -0.469 41.654 42.059 0.105 0.000 0.953 100 L HN 0.310 nan 8.230 nan 0.000 0.454 101 D N 0.033 120.475 120.400 0.069 0.000 2.360 101 D HA 0.068 4.707 4.640 -0.001 0.000 0.242 101 D C -1.321 174.990 176.300 0.019 0.000 1.184 101 D CA -1.441 52.599 54.000 0.066 0.000 0.930 101 D CB 0.717 41.593 40.800 0.127 0.000 1.161 101 D HN -0.199 nan 8.370 nan 0.000 0.447 102 P HA -0.117 nan 4.420 nan 0.000 0.217 102 P C 0.491 177.780 177.300 -0.019 0.000 1.148 102 P CA 1.039 64.135 63.100 -0.008 0.000 0.828 102 P CB 0.245 31.940 31.700 -0.009 0.000 0.783 103 N N -1.195 117.489 118.700 -0.027 0.000 2.515 103 N HA 0.049 4.789 4.740 -0.001 0.000 0.185 103 N C 1.290 176.762 175.510 -0.063 0.000 1.109 103 N CA 1.123 54.151 53.050 -0.038 0.000 0.903 103 N CB -0.580 37.880 38.487 -0.045 0.000 0.969 103 N HN 0.093 nan 8.380 nan 0.000 0.450 104 G N 1.677 110.441 108.800 -0.060 0.000 2.574 104 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.282 104 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.282 104 G C 0.847 175.673 174.900 -0.123 0.000 1.257 104 G CA 0.199 45.246 45.100 -0.088 0.000 0.956 104 G HN 0.343 nan 8.290 nan 0.000 0.560 105 I N 2.042 122.435 120.570 -0.295 0.000 3.083 105 I HA 0.094 4.263 4.170 -0.001 0.000 0.273 105 I C 2.471 178.379 176.117 -0.349 0.000 1.297 105 I CA 1.717 62.778 61.300 -0.399 0.000 1.452 105 I CB -0.556 36.761 38.000 -1.138 0.000 1.078 105 I HN 0.639 nan 8.210 nan 0.000 0.484 106 G N 0.069 108.716 108.800 -0.254 0.000 2.559 106 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.216 106 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.216 106 G C 1.664 176.614 174.900 0.084 0.000 1.126 106 G CA 0.549 45.685 45.100 0.060 0.000 0.778 106 G HN 0.523 nan 8.290 nan 0.000 0.543 107 A N -0.095 122.708 122.820 -0.028 0.000 1.972 107 A HA 0.015 4.335 4.320 -0.001 0.000 0.219 107 A C 0.992 178.490 177.584 -0.142 0.000 1.169 107 A CA 0.179 52.117 52.037 -0.166 0.000 0.635 107 A CB -0.248 18.495 19.000 -0.428 0.000 0.810 107 A HN 0.411 nan 8.150 nan 0.000 0.446 108 W N 0.318 121.643 121.300 0.042 0.000 2.358 108 W HA 0.352 5.011 4.660 -0.000 0.000 0.307 108 W C 0.745 177.363 176.519 0.165 0.000 1.203 108 W CA -0.694 56.719 57.345 0.113 0.000 1.279 108 W CB 1.064 30.593 29.460 0.115 0.000 1.264 108 W HN 0.016 nan 8.180 nan 0.000 0.474 109 V N 3.896 123.991 119.914 0.301 0.000 2.343 109 V HA -0.321 3.798 4.120 -0.001 0.000 0.247 109 V C 2.299 178.509 176.094 0.194 0.000 1.051 109 V CA 2.504 64.923 62.300 0.198 0.000 1.036 109 V CB -1.113 30.790 31.823 0.133 0.000 0.654 109 V HN 0.723 nan 8.190 nan 0.000 0.451 110 A N -1.000 121.992 122.820 0.286 0.000 1.972 110 A HA -0.272 4.047 4.320 -0.001 0.000 0.219 110 A C 1.944 179.642 177.584 0.191 0.000 1.169 110 A CA 1.861 54.060 52.037 0.269 0.000 0.635 110 A CB -0.821 18.415 19.000 0.393 0.000 0.810 110 A HN 0.756 nan 8.150 nan 0.000 0.446 111 W N 0.586 121.940 121.300 0.090 0.000 2.379 111 W HA -0.128 4.531 4.660 -0.001 0.000 0.307 111 W C 2.373 178.854 176.519 -0.064 0.000 1.200 111 W CA 1.788 59.126 57.345 -0.011 0.000 1.297 111 W CB -0.142 29.303 29.460 -0.024 0.000 1.140 111 W HN 0.200 nan 8.180 nan 0.000 0.507 112 R N -0.290 120.278 120.500 0.114 0.000 2.103 112 R HA -0.220 4.119 4.340 -0.001 0.000 0.242 112 R C 2.014 178.120 176.300 -0.323 0.000 1.142 112 R CA 1.776 57.811 56.100 -0.108 0.000 0.960 112 R CB -0.973 29.375 30.300 0.081 0.000 0.858 112 R HN 0.264 nan 8.270 nan 0.000 0.439 113 L N -0.931 120.090 121.223 -0.337 0.000 2.034 113 L HA -0.075 4.265 4.340 -0.001 0.000 0.203 113 L C 1.643 178.049 176.870 -0.774 0.000 1.074 113 L CA 1.934 56.442 54.840 -0.553 0.000 0.748 113 L CB -0.357 41.287 42.059 -0.692 0.000 0.905 113 L HN 0.168 nan 8.230 nan 0.000 0.439 114 H N -3.663 115.086 119.070 -0.534 0.000 2.622 114 H HA 0.162 4.718 4.556 -0.001 0.000 0.269 114 H C 1.631 176.629 175.328 -0.549 0.000 0.977 114 H CA 0.544 56.162 56.048 -0.717 0.000 1.179 114 H CB 0.252 29.082 29.762 -1.554 0.000 1.458 114 H HN 0.267 nan 8.280 nan 0.000 0.531 115 c N -0.786 117.505 118.600 -0.515 0.000 2.937 115 c HA 0.088 4.658 4.570 -0.001 0.000 0.426 115 c C 1.010 174.646 174.090 -0.755 0.000 1.321 115 c CA -0.374 55.625 56.329 -0.550 0.000 2.082 115 c CB -0.173 41.961 42.510 -0.627 0.000 2.834 115 c HN 0.472 nan 8.230 nan 0.000 0.593 116 Q N 2.272 121.351 119.800 -1.202 0.000 2.263 116 Q HA 0.009 4.349 4.340 -0.001 0.000 0.289 116 Q C 0.013 175.731 176.000 -0.470 0.000 1.061 116 Q CA 0.788 55.943 55.803 -1.080 0.000 0.927 116 Q CB 0.167 28.215 28.738 -1.150 0.000 1.154 116 Q HN 0.538 nan 8.270 nan 0.000 0.378 117 N N 1.642 120.180 118.700 -0.271 0.000 2.828 117 N HA -0.206 4.534 4.740 -0.001 0.000 0.248 117 N C -0.989 174.456 175.510 -0.107 0.000 1.044 117 N CA 1.249 54.214 53.050 -0.140 0.000 0.851 117 N CB -0.763 37.645 38.487 -0.132 0.000 1.136 117 N HN 0.689 nan 8.380 nan 0.000 0.572 118 Q N 0.026 119.756 119.800 -0.116 0.000 2.195 118 Q HA 0.372 4.712 4.340 -0.001 0.000 0.250 118 Q C -0.632 175.378 176.000 0.017 0.000 0.988 118 Q CA -0.594 55.182 55.803 -0.045 0.000 0.911 118 Q CB 1.037 29.750 28.738 -0.041 0.000 1.258 118 Q HN 0.033 nan 8.270 nan 0.000 0.475 119 D N 1.286 121.717 120.400 0.051 0.000 2.316 119 D HA 0.136 4.776 4.640 -0.001 0.000 0.245 119 D C -0.257 176.133 176.300 0.150 0.000 1.171 119 D CA 0.201 54.245 54.000 0.074 0.000 0.856 119 D CB 0.747 41.580 40.800 0.055 0.000 1.090 119 D HN 0.478 nan 8.370 nan 0.000 0.476 120 L N 3.658 124.988 121.223 0.178 0.000 2.700 120 L HA 0.154 4.494 4.340 -0.001 0.000 0.234 120 L C 1.915 178.970 176.870 0.308 0.000 1.156 120 L CA -0.319 54.732 54.840 0.351 0.000 0.946 120 L CB 0.143 42.352 42.059 0.250 0.000 1.216 120 L HN 0.117 nan 8.230 nan 0.000 0.493 121 R N 1.218 121.817 120.500 0.165 0.000 2.096 121 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 121 R C 2.522 178.871 176.300 0.082 0.000 1.127 121 R CA 1.766 57.934 56.100 0.113 0.000 0.968 121 R CB -0.649 29.693 30.300 0.069 0.000 0.861 121 R HN 0.454 nan 8.270 nan 0.000 0.440 122 S N -0.886 114.824 115.700 0.016 0.000 2.419 122 S HA -0.195 4.275 4.470 -0.001 0.000 0.235 122 S C 1.832 176.360 174.600 -0.121 0.000 1.019 122 S CA 1.163 59.308 58.200 -0.092 0.000 0.982 122 S CB -0.639 62.435 63.200 -0.209 0.000 0.789 122 S HN 0.367 nan 8.310 nan 0.000 0.490 123 Y N 1.917 122.268 120.300 0.085 0.000 2.352 123 Y HA 0.029 4.579 4.550 -0.001 0.000 0.292 123 Y C 2.462 178.407 175.900 0.075 0.000 1.136 123 Y CA 0.894 59.054 58.100 0.101 0.000 1.227 123 Y CB -0.211 38.333 38.460 0.141 0.000 0.991 123 Y HN 0.385 nan 8.280 nan 0.000 0.545 124 V N -3.560 116.466 119.914 0.187 0.000 3.528 124 V HA 0.549 4.669 4.120 -0.001 0.000 0.294 124 V C 0.909 177.043 176.094 0.066 0.000 1.404 124 V CA -0.346 62.025 62.300 0.119 0.000 1.065 124 V CB -0.916 30.982 31.823 0.126 0.000 0.904 124 V HN 0.109 nan 8.190 nan 0.000 0.435 125 A N 1.216 124.063 122.820 0.046 0.000 2.520 125 A HA 0.511 4.831 4.320 -0.001 0.000 0.245 125 A C 1.659 179.249 177.584 0.011 0.000 1.072 125 A CA 0.839 52.889 52.037 0.021 0.000 0.761 125 A CB -0.680 18.321 19.000 0.003 0.000 1.004 125 A HN 1.969 nan 8.150 nan 0.000 0.499 126 G N 0.789 109.595 108.800 0.010 0.000 2.162 126 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.260 126 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.260 126 G C 0.830 175.734 174.900 0.006 0.000 0.976 126 G CA 0.562 45.664 45.100 0.005 0.000 0.655 126 G HN 1.064 nan 8.290 nan 0.000 0.533 127 c N 0.505 119.113 118.600 0.013 0.000 2.594 127 c HA 0.503 5.073 4.570 -0.001 0.000 0.265 127 c C 2.369 176.467 174.090 0.013 0.000 1.351 127 c CA 0.633 56.969 56.329 0.012 0.000 1.744 127 c CB -0.933 41.589 42.510 0.021 0.000 1.890 127 c HN 2.061 nan 8.230 nan 0.000 0.551 128 G N 1.406 110.216 108.800 0.015 0.000 2.323 128 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.292 128 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.292 128 G C -0.050 174.861 174.900 0.018 0.000 1.040 128 G CA 0.757 45.866 45.100 0.015 0.000 0.942 128 G HN 1.112 nan 8.290 nan 0.000 0.506 129 V N 0.000 119.929 119.914 0.024 0.000 2.409 129 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 129 V CA 0.000 62.317 62.300 0.029 0.000 1.235 129 V CB 0.000 31.841 31.823 0.029 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556