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 1zv5_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGGS VQAGESLRLS cAASGVTYKN YcIGWFRQAP GKDREGVVFI DATA SEQUENCE NSDGGITYYA DSVKGRFTIS QDNAKNTVYL QMNSLKPEDT ASYYcAAGYR DATA SEQUENCE NYGQcATRYW GQGTQVTVS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.994 176.094 -0.166 0.000 1.182 2 V CA 0.000 62.113 62.300 -0.312 0.000 1.235 2 V CB 0.000 31.317 31.823 -0.842 0.000 1.184 3 Q N 4.028 123.744 119.800 -0.140 0.000 2.305 3 Q HA 0.803 5.143 4.340 -0.001 0.000 0.271 3 Q C -1.652 174.294 176.000 -0.091 0.000 1.046 3 Q CA -0.675 55.083 55.803 -0.074 0.000 0.798 3 Q CB 3.180 31.886 28.738 -0.054 0.000 1.286 3 Q HN 0.645 nan 8.270 nan 0.000 0.435 4 L N 2.309 123.500 121.223 -0.053 0.000 2.404 4 L HA 0.639 4.978 4.340 -0.001 0.000 0.272 4 L C -1.021 175.831 176.870 -0.031 0.000 0.980 4 L CA -0.937 53.858 54.840 -0.075 0.000 0.836 4 L CB 1.907 43.915 42.059 -0.085 0.000 1.238 4 L HN 0.289 nan 8.230 nan 0.000 0.408 5 V N 2.621 122.509 119.914 -0.043 0.000 2.444 5 V HA 0.371 4.490 4.120 -0.001 0.000 0.294 5 V C -0.119 175.976 176.094 0.002 0.000 1.022 5 V CA -0.643 61.654 62.300 -0.006 0.000 0.850 5 V CB 1.958 33.778 31.823 -0.005 0.000 0.992 5 V HN 0.711 nan 8.190 nan 0.000 0.426 6 E N 2.628 122.855 120.200 0.045 0.000 2.250 6 E HA 0.819 5.169 4.350 -0.001 0.000 0.265 6 E C -0.425 176.229 176.600 0.089 0.000 1.033 6 E CA -0.520 55.940 56.400 0.099 0.000 0.888 6 E CB 1.939 31.740 29.700 0.169 0.000 1.151 6 E HN 0.807 nan 8.360 nan 0.000 0.412 7 S N -1.078 114.686 115.700 0.107 0.000 2.578 7 S HA 0.639 5.108 4.470 -0.001 0.000 0.272 7 S C 0.286 174.919 174.600 0.054 0.000 1.145 7 S CA -0.349 57.891 58.200 0.066 0.000 0.835 7 S CB 1.509 64.738 63.200 0.050 0.000 1.104 7 S HN 0.896 nan 8.310 nan 0.000 0.458 8 G N -0.127 108.683 108.800 0.018 0.000 2.211 8 G HA2 0.127 4.086 3.960 -0.001 0.000 0.201 8 G HA3 0.127 4.086 3.960 -0.001 0.000 0.201 8 G C 0.710 175.575 174.900 -0.059 0.000 0.997 8 G CA 0.115 45.203 45.100 -0.021 0.000 0.652 8 G HN 1.615 nan 8.290 nan 0.000 0.500 9 G N -0.193 108.584 108.800 -0.039 0.000 2.699 9 G HA2 0.684 4.643 3.960 -0.001 0.000 0.246 9 G HA3 0.684 4.643 3.960 -0.001 0.000 0.246 9 G C 0.594 175.467 174.900 -0.044 0.000 1.219 9 G CA 0.855 45.925 45.100 -0.051 0.000 0.866 9 G HN 1.670 nan 8.290 nan 0.000 0.572 10 G N -1.610 107.165 108.800 -0.041 0.000 2.320 10 G HA2 0.573 4.532 3.960 -0.001 0.000 0.296 10 G HA3 0.573 4.532 3.960 -0.001 0.000 0.296 10 G C -0.789 174.099 174.900 -0.020 0.000 1.306 10 G CA 0.182 45.264 45.100 -0.029 0.000 0.836 10 G HN 1.520 nan 8.290 nan 0.000 0.517 11 S N -0.774 114.918 115.700 -0.013 0.000 2.530 11 S HA 0.813 5.282 4.470 -0.001 0.000 0.322 11 S C -0.007 174.588 174.600 -0.009 0.000 1.085 11 S CA -0.028 58.171 58.200 -0.003 0.000 1.096 11 S CB 1.066 64.269 63.200 0.005 0.000 0.988 11 S HN 2.094 nan 8.310 nan 0.000 0.466 12 V N -1.246 118.664 119.914 -0.008 0.000 3.156 12 V HA 1.032 5.152 4.120 -0.001 0.000 0.311 12 V C -0.262 175.832 176.094 0.001 0.000 1.208 12 V CA -0.844 61.450 62.300 -0.010 0.000 1.063 12 V CB 0.837 32.646 31.823 -0.024 0.000 1.098 12 V HN 1.133 nan 8.190 nan 0.000 0.452 13 Q N 0.096 119.896 119.800 -0.000 0.000 2.226 13 Q HA 0.861 5.201 4.340 -0.001 0.000 0.256 13 Q C 0.381 176.386 176.000 0.009 0.000 0.962 13 Q CA -0.690 55.117 55.803 0.006 0.000 0.887 13 Q CB 1.233 29.973 28.738 0.003 0.000 1.282 13 Q HN 2.431 nan 8.270 nan 0.000 0.449 14 A N -0.172 122.658 122.820 0.016 0.000 2.583 14 A HA 0.477 4.796 4.320 -0.001 0.000 0.231 14 A C 1.768 179.361 177.584 0.015 0.000 1.065 14 A CA 1.385 53.435 52.037 0.021 0.000 0.760 14 A CB -0.730 18.283 19.000 0.022 0.000 1.001 14 A HN 2.653 nan 8.150 nan 0.000 0.509 15 G N 0.589 109.401 108.800 0.020 0.000 2.320 15 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.242 15 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.242 15 G C 0.245 175.149 174.900 0.007 0.000 1.033 15 G CA 0.665 45.773 45.100 0.014 0.000 0.620 15 G HN 0.942 nan 8.290 nan 0.000 0.517 16 E N 0.500 120.700 120.200 -0.000 0.000 2.376 16 E HA 0.595 4.944 4.350 -0.001 0.000 0.254 16 E C -0.094 176.491 176.600 -0.025 0.000 1.213 16 E CA 0.186 56.577 56.400 -0.015 0.000 0.945 16 E CB 0.768 30.456 29.700 -0.021 0.000 1.057 16 E HN 0.217 nan 8.360 nan 0.000 0.479 17 S N 0.096 115.768 115.700 -0.046 0.000 2.566 17 S HA 0.613 5.083 4.470 -0.001 0.000 0.298 17 S C -0.763 173.770 174.600 -0.111 0.000 1.083 17 S CA -0.688 57.466 58.200 -0.077 0.000 0.978 17 S CB 0.908 64.067 63.200 -0.070 0.000 1.073 17 S HN 0.270 nan 8.310 nan 0.000 0.491 18 L N 1.442 122.562 121.223 -0.172 0.000 2.424 18 L HA 0.612 4.951 4.340 -0.001 0.000 0.258 18 L C -0.652 176.065 176.870 -0.255 0.000 0.995 18 L CA -0.638 54.083 54.840 -0.199 0.000 0.821 18 L CB 2.439 44.360 42.059 -0.230 0.000 1.383 18 L HN 0.506 nan 8.230 nan 0.000 0.410 19 R N 2.431 122.804 120.500 -0.212 0.000 2.476 19 R HA 0.680 5.019 4.340 -0.001 0.000 0.305 19 R C -1.630 174.562 176.300 -0.179 0.000 0.965 19 R CA -0.523 55.451 56.100 -0.211 0.000 0.867 19 R CB 1.303 31.515 30.300 -0.146 0.000 1.176 19 R HN 0.543 nan 8.270 nan 0.000 0.447 20 L N 2.653 123.706 121.223 -0.284 0.000 2.360 20 L HA 0.547 4.886 4.340 -0.001 0.000 0.271 20 L C 0.009 176.897 176.870 0.030 0.000 1.057 20 L CA -0.750 53.957 54.840 -0.223 0.000 0.803 20 L CB 1.921 43.642 42.059 -0.564 0.000 1.207 20 L HN 0.740 nan 8.230 nan 0.000 0.445 21 S N 0.142 115.957 115.700 0.193 0.000 2.548 21 S HA 0.544 5.014 4.470 -0.001 0.000 0.286 21 S C -0.990 173.748 174.600 0.231 0.000 1.098 21 S CA -0.809 57.502 58.200 0.184 0.000 0.930 21 S CB 1.887 65.155 63.200 0.114 0.000 1.070 21 S HN 0.692 nan 8.310 nan 0.000 0.480 22 c N 3.077 121.706 118.600 0.048 0.000 2.407 22 c HA 0.802 5.371 4.570 -0.001 0.000 0.328 22 c C 0.390 174.372 174.090 -0.180 0.000 1.137 22 c CA -0.153 56.118 56.329 -0.096 0.000 1.390 22 c CB -0.770 41.525 42.510 -0.359 0.000 1.989 22 c HN 1.170 nan 8.230 nan 0.000 0.432 23 A N 4.636 127.378 122.820 -0.130 0.000 2.362 23 A HA 0.769 5.088 4.320 -0.001 0.000 0.276 23 A C 0.231 177.731 177.584 -0.141 0.000 1.153 23 A CA 0.244 52.202 52.037 -0.132 0.000 0.813 23 A CB 0.388 19.339 19.000 -0.081 0.000 1.081 23 A HN 1.739 nan 8.150 nan 0.000 0.507 24 A N 2.393 125.113 122.820 -0.166 0.000 2.386 24 A HA 0.823 5.143 4.320 -0.001 0.000 0.311 24 A C -0.015 177.466 177.584 -0.171 0.000 1.068 24 A CA 0.011 51.939 52.037 -0.182 0.000 0.743 24 A CB 1.301 20.157 19.000 -0.240 0.000 1.258 24 A HN 1.910 nan 8.150 nan 0.000 0.429 25 S N 0.318 115.920 115.700 -0.163 0.000 2.526 25 S HA 0.705 5.175 4.470 -0.001 0.000 0.293 25 S C 0.609 175.105 174.600 -0.174 0.000 1.092 25 S CA 0.149 58.261 58.200 -0.147 0.000 0.980 25 S CB 1.380 64.518 63.200 -0.103 0.000 1.048 25 S HN 2.683 nan 8.310 nan 0.000 0.483 26 G N 0.515 109.215 108.800 -0.166 0.000 2.179 26 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.260 26 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.260 26 G C 0.095 174.876 174.900 -0.197 0.000 0.977 26 G CA 0.022 45.029 45.100 -0.154 0.000 0.641 26 G HN 1.412 nan 8.290 nan 0.000 0.533 27 V N 2.454 122.162 119.914 -0.343 0.000 2.056 27 V HA 0.454 4.574 4.120 -0.001 0.000 0.267 27 V C 1.339 176.921 176.094 -0.854 0.000 1.535 27 V CA 1.209 63.138 62.300 -0.619 0.000 1.475 27 V CB -0.039 31.377 31.823 -0.677 0.000 1.441 27 V HN 0.739 nan 8.190 nan 0.000 0.500 28 T N -2.631 111.605 114.554 -0.531 0.000 3.144 28 T HA 0.210 4.559 4.350 -0.001 0.000 0.290 28 T C 0.342 174.967 174.700 -0.125 0.000 0.966 28 T CA -0.320 61.589 62.100 -0.318 0.000 0.907 28 T CB -0.315 68.465 68.868 -0.148 0.000 1.152 28 T HN 0.405 nan 8.240 nan 0.000 0.532 29 Y N 1.355 121.663 120.300 0.013 0.000 2.330 29 Y HA 0.624 5.173 4.550 -0.001 0.000 0.341 29 Y C 0.712 176.722 175.900 0.182 0.000 1.278 29 Y CA -1.717 56.439 58.100 0.093 0.000 1.453 29 Y CB -0.229 38.285 38.460 0.089 0.000 1.342 29 Y HN 0.204 nan 8.280 nan 0.000 0.590 30 K N 1.528 122.147 120.400 0.365 0.000 2.484 30 K HA 0.058 4.377 4.320 -0.001 0.000 0.280 30 K C 0.365 177.144 176.600 0.299 0.000 1.013 30 K CA 0.315 56.756 56.287 0.257 0.000 1.029 30 K CB -0.942 31.687 32.500 0.214 0.000 0.902 30 K HN 0.814 nan 8.250 nan 0.000 0.481 31 N N -0.198 118.559 118.700 0.095 0.000 2.727 31 N HA -0.172 4.567 4.740 -0.001 0.000 0.249 31 N C -0.207 175.318 175.510 0.024 0.000 1.048 31 N CA 1.497 54.562 53.050 0.024 0.000 0.714 31 N CB -1.979 36.572 38.487 0.106 0.000 0.959 31 N HN 0.933 nan 8.380 nan 0.000 0.544 32 Y N -0.780 119.441 120.300 -0.131 0.000 2.357 32 Y HA 0.511 5.061 4.550 -0.001 0.000 0.340 32 Y C 0.930 176.761 175.900 -0.114 0.000 1.260 32 Y CA -1.351 56.581 58.100 -0.279 0.000 1.425 32 Y CB 0.657 38.598 38.460 -0.864 0.000 1.326 32 Y HN 0.292 nan 8.280 nan 0.000 0.580 33 c N 4.103 122.820 118.600 0.195 0.000 2.783 33 c HA 0.838 5.408 4.570 -0.001 0.000 0.312 33 c C -0.701 173.598 174.090 0.349 0.000 1.182 33 c CA -1.334 55.135 56.329 0.234 0.000 1.432 33 c CB 0.410 43.032 42.510 0.187 0.000 1.933 33 c HN 1.158 nan 8.230 nan 0.000 0.473 34 I N 1.680 122.437 120.570 0.312 0.000 2.722 34 I HA 0.834 5.004 4.170 -0.001 0.000 0.295 34 I C 0.028 175.922 176.117 -0.373 0.000 1.161 34 I CA 0.237 61.554 61.300 0.029 0.000 1.032 34 I CB 2.196 40.139 38.000 -0.095 0.000 1.244 34 I HN 1.217 nan 8.210 nan 0.000 0.421 35 G N 4.649 112.817 108.800 -1.053 0.000 2.510 35 G HA2 0.375 4.334 3.960 -0.001 0.000 0.277 35 G HA3 0.375 4.334 3.960 -0.001 0.000 0.277 35 G C -2.596 171.510 174.900 -1.324 0.000 1.223 35 G CA -0.639 43.506 45.100 -1.591 0.000 0.887 35 G HN 0.552 nan 8.290 nan 0.000 0.485 36 W N -0.632 120.230 121.300 -0.731 0.000 2.819 36 W HA 0.793 5.452 4.660 -0.001 0.000 0.337 36 W C -1.136 175.461 176.519 0.131 0.000 1.077 36 W CA -0.687 56.607 57.345 -0.084 0.000 1.226 36 W CB 1.963 31.457 29.460 0.057 0.000 1.419 36 W HN 0.351 nan 8.180 nan 0.000 0.502 37 F N 1.525 121.778 119.950 0.504 0.000 2.575 37 F HA 0.697 5.223 4.527 -0.001 0.000 0.330 37 F C 0.101 176.156 175.800 0.426 0.000 1.056 37 F CA -1.331 56.969 58.000 0.500 0.000 0.964 37 F CB 2.186 41.548 39.000 0.603 0.000 1.258 37 F HN 0.179 nan 8.300 nan 0.000 0.484 38 R N 1.707 122.470 120.500 0.439 0.000 2.651 38 R HA 0.453 4.792 4.340 -0.001 0.000 0.278 38 R C -1.880 174.515 176.300 0.158 0.000 1.010 38 R CA -0.665 55.466 56.100 0.052 0.000 0.896 38 R CB 1.950 32.114 30.300 -0.227 0.000 1.211 38 R HN 0.767 nan 8.270 nan 0.000 0.456 39 Q N 3.353 123.214 119.800 0.100 0.000 2.414 39 Q HA 0.498 4.837 4.340 -0.001 0.000 0.256 39 Q C -1.590 174.447 176.000 0.062 0.000 0.974 39 Q CA -0.525 55.358 55.803 0.134 0.000 0.723 39 Q CB 1.934 30.806 28.738 0.224 0.000 1.281 39 Q HN 0.776 nan 8.270 nan 0.000 0.470 40 A N 4.568 127.415 122.820 0.045 0.000 2.304 40 A HA 0.657 4.976 4.320 -0.001 0.000 0.271 40 A C -2.382 175.233 177.584 0.052 0.000 1.091 40 A CA -1.370 50.694 52.037 0.045 0.000 0.812 40 A CB 0.064 19.093 19.000 0.048 0.000 1.056 40 A HN 0.599 nan 8.150 nan 0.000 0.489 41 P HA 0.227 nan 4.420 nan 0.000 0.264 41 P C 0.999 178.322 177.300 0.038 0.000 1.183 41 P CA 1.939 65.065 63.100 0.043 0.000 0.763 41 P CB 0.522 32.247 31.700 0.041 0.000 0.807 42 G N 1.595 110.415 108.800 0.033 0.000 2.189 42 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.267 42 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.267 42 G C 0.125 175.042 174.900 0.030 0.000 0.975 42 G CA 0.292 45.408 45.100 0.028 0.000 0.644 42 G HN 0.554 nan 8.290 nan 0.000 0.537 43 K N 0.064 120.486 120.400 0.037 0.000 2.306 43 K HA 0.520 4.839 4.320 -0.001 0.000 0.236 43 K C -0.774 175.853 176.600 0.045 0.000 1.013 43 K CA -1.057 55.255 56.287 0.042 0.000 0.857 43 K CB 1.207 33.737 32.500 0.049 0.000 1.214 43 K HN 0.055 nan 8.250 nan 0.000 0.449 44 D N 1.308 121.738 120.400 0.052 0.000 2.329 44 D HA 0.080 4.719 4.640 -0.001 0.000 0.246 44 D C -0.107 176.250 176.300 0.095 0.000 1.111 44 D CA -0.202 53.831 54.000 0.054 0.000 0.941 44 D CB 0.938 41.770 40.800 0.053 0.000 1.169 44 D HN 0.260 nan 8.370 nan 0.000 0.441 45 R N 0.447 121.005 120.500 0.096 0.000 2.449 45 R HA 0.335 4.674 4.340 -0.001 0.000 0.296 45 R C -0.207 176.296 176.300 0.337 0.000 1.047 45 R CA 0.142 56.358 56.100 0.194 0.000 1.018 45 R CB 0.052 30.388 30.300 0.059 0.000 0.962 45 R HN 0.597 nan 8.270 nan 0.000 0.428 46 E N 2.269 122.707 120.200 0.396 0.000 2.312 46 E HA 0.449 4.798 4.350 -0.001 0.000 0.267 46 E C -0.262 176.431 176.600 0.154 0.000 0.894 46 E CA -0.557 56.033 56.400 0.317 0.000 0.773 46 E CB 1.654 31.457 29.700 0.173 0.000 1.241 46 E HN 0.847 nan 8.360 nan 0.000 0.432 47 G N -0.108 108.534 108.800 -0.262 0.000 2.442 47 G HA2 0.427 4.386 3.960 -0.001 0.000 0.249 47 G HA3 0.427 4.386 3.960 -0.001 0.000 0.249 47 G C 0.568 175.445 174.900 -0.038 0.000 1.263 47 G CA 0.468 45.121 45.100 -0.745 0.000 0.846 47 G HN 0.655 nan 8.290 nan 0.000 0.555 48 V N 1.791 121.785 119.914 0.133 0.000 2.784 48 V HA 0.345 4.465 4.120 -0.001 0.000 0.231 48 V C 0.464 176.779 176.094 0.369 0.000 1.128 48 V CA 0.602 63.086 62.300 0.306 0.000 1.178 48 V CB 0.343 32.400 31.823 0.389 0.000 0.943 48 V HN 0.559 nan 8.190 nan 0.000 0.500 49 V N -0.373 119.751 119.914 0.350 0.000 3.000 49 V HA 0.653 4.772 4.120 -0.001 0.000 0.300 49 V C -2.282 173.939 176.094 0.212 0.000 1.251 49 V CA -0.537 61.864 62.300 0.168 0.000 0.972 49 V CB 2.290 33.976 31.823 -0.229 0.000 1.065 49 V HN 0.229 nan 8.190 nan 0.000 0.431 50 F N 4.937 124.932 119.950 0.075 0.000 2.613 50 F HA 0.714 5.240 4.527 -0.001 0.000 0.314 50 F C -0.271 175.549 175.800 0.033 0.000 1.075 50 F CA -0.629 57.433 58.000 0.103 0.000 0.945 50 F CB 2.164 41.279 39.000 0.192 0.000 1.310 50 F HN 0.507 nan 8.300 nan 0.000 0.467 51 I N 2.476 123.158 120.570 0.187 0.000 2.608 51 I HA 0.440 4.609 4.170 -0.001 0.000 0.295 51 I C -1.328 174.852 176.117 0.106 0.000 1.049 51 I CA -0.551 60.814 61.300 0.108 0.000 1.063 51 I CB 1.536 39.576 38.000 0.067 0.000 1.248 51 I HN 0.779 nan 8.210 nan 0.000 0.424 52 N N 2.963 121.670 118.700 0.012 0.000 2.563 52 N HA 0.266 5.005 4.740 -0.001 0.000 0.288 52 N C 0.487 175.801 175.510 -0.327 0.000 1.246 52 N CA -0.184 52.790 53.050 -0.128 0.000 0.946 52 N CB 0.943 39.369 38.487 -0.102 0.000 1.213 52 N HN 0.492 nan 8.380 nan 0.000 0.578 53 S N -2.104 113.192 115.700 -0.674 0.000 2.500 53 S HA -0.100 4.369 4.470 -0.001 0.000 0.239 53 S C 0.233 174.650 174.600 -0.304 0.000 0.989 53 S CA 0.786 58.513 58.200 -0.789 0.000 0.951 53 S CB -0.382 62.263 63.200 -0.925 0.000 0.759 53 S HN 0.595 nan 8.310 nan 0.000 0.523 54 D N 0.738 121.018 120.400 -0.199 0.000 2.369 54 D HA 0.277 4.916 4.640 -0.001 0.000 0.211 54 D C 1.409 177.672 176.300 -0.060 0.000 1.077 54 D CA 0.680 54.618 54.000 -0.103 0.000 0.842 54 D CB 0.437 41.187 40.800 -0.082 0.000 0.947 54 D HN 0.570 nan 8.370 nan 0.000 0.509 55 G N 0.706 109.471 108.800 -0.058 0.000 2.176 55 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.253 55 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.253 55 G C 0.753 175.651 174.900 -0.003 0.000 0.979 55 G CA -0.058 45.033 45.100 -0.015 0.000 0.641 55 G HN 0.534 nan 8.290 nan 0.000 0.530 56 G N -0.234 108.558 108.800 -0.014 0.000 2.403 56 G HA2 0.569 4.529 3.960 -0.001 0.000 0.259 56 G HA3 0.569 4.529 3.960 -0.001 0.000 0.259 56 G C -0.071 174.839 174.900 0.017 0.000 1.244 56 G CA -0.379 44.722 45.100 0.002 0.000 0.849 56 G HN 0.613 nan 8.290 nan 0.000 0.532 57 I N 1.164 121.747 120.570 0.021 0.000 2.404 57 I HA 0.363 4.533 4.170 -0.001 0.000 0.293 57 I C -0.097 176.010 176.117 -0.017 0.000 0.992 57 I CA -0.412 60.889 61.300 0.003 0.000 1.149 57 I CB 2.431 40.428 38.000 -0.005 0.000 1.315 57 I HN 0.299 nan 8.210 nan 0.000 0.446 58 T N 4.636 119.147 114.554 -0.072 0.000 2.881 58 T HA 0.477 4.826 4.350 -0.001 0.000 0.290 58 T C -0.978 173.501 174.700 -0.368 0.000 1.000 58 T CA -0.543 61.450 62.100 -0.178 0.000 0.978 58 T CB 0.927 69.653 68.868 -0.236 0.000 0.997 58 T HN 0.135 nan 8.240 nan 0.000 0.443 59 Y N 1.378 121.488 120.300 -0.316 0.000 2.323 59 Y HA 0.377 4.927 4.550 -0.001 0.000 0.331 59 Y C 0.359 175.982 175.900 -0.461 0.000 1.092 59 Y CA -0.448 57.512 58.100 -0.233 0.000 1.150 59 Y CB 1.053 39.459 38.460 -0.090 0.000 1.200 59 Y HN 0.744 nan 8.280 nan 0.000 0.472 60 Y N 0.465 120.881 120.300 0.194 0.000 2.426 60 Y HA 0.476 5.026 4.550 -0.001 0.000 0.249 60 Y C 0.688 176.644 175.900 0.093 0.000 1.103 60 Y CA -0.220 57.941 58.100 0.101 0.000 1.256 60 Y CB 0.805 39.277 38.460 0.020 0.000 1.208 60 Y HN 0.547 nan 8.280 nan 0.000 0.519 61 A N 0.630 123.591 122.820 0.235 0.000 2.328 61 A HA 0.204 4.523 4.320 -0.001 0.000 0.318 61 A C 0.615 178.242 177.584 0.072 0.000 1.347 61 A CA -0.443 51.678 52.037 0.140 0.000 0.842 61 A CB 0.161 19.239 19.000 0.130 0.000 1.148 61 A HN 0.287 nan 8.150 nan 0.000 0.499 62 D N 2.399 122.816 120.400 0.029 0.000 2.221 62 D HA -0.172 4.467 4.640 -0.001 0.000 0.204 62 D C 1.802 178.053 176.300 -0.080 0.000 0.982 62 D CA 2.018 55.998 54.000 -0.033 0.000 0.857 62 D CB 0.277 41.063 40.800 -0.023 0.000 0.934 62 D HN 0.609 nan 8.370 nan 0.000 0.475 63 S N -0.219 115.438 115.700 -0.072 0.000 2.515 63 S HA -0.093 4.376 4.470 -0.001 0.000 0.231 63 S C 2.054 176.530 174.600 -0.206 0.000 0.987 63 S CA 0.940 59.075 58.200 -0.109 0.000 0.936 63 S CB -0.125 63.028 63.200 -0.078 0.000 0.766 63 S HN 0.237 nan 8.310 nan 0.000 0.528 64 V N -3.019 116.742 119.914 -0.255 0.000 3.660 64 V HA 0.480 4.599 4.120 -0.001 0.000 0.276 64 V C 0.817 176.733 176.094 -0.297 0.000 1.317 64 V CA 0.102 62.113 62.300 -0.482 0.000 1.097 64 V CB -1.478 29.940 31.823 -0.676 0.000 0.863 64 V HN 0.552 nan 8.190 nan 0.000 0.438 65 K N 0.998 121.219 120.400 -0.298 0.000 2.448 65 K HA 0.478 4.797 4.320 -0.001 0.000 0.278 65 K C 1.502 177.935 176.600 -0.277 0.000 1.009 65 K CA 0.626 56.620 56.287 -0.489 0.000 0.995 65 K CB -0.683 31.523 32.500 -0.489 0.000 0.917 65 K HN 1.827 nan 8.250 nan 0.000 0.481 66 G N 1.157 109.821 108.800 -0.228 0.000 2.253 66 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.251 66 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.251 66 G C 1.351 176.244 174.900 -0.012 0.000 0.998 66 G CA 0.852 45.894 45.100 -0.096 0.000 0.621 66 G HN 0.707 nan 8.290 nan 0.000 0.524 67 R N -0.993 119.516 120.500 0.015 0.000 2.225 67 R HA 0.395 4.734 4.340 -0.001 0.000 0.194 67 R C 0.542 177.102 176.300 0.435 0.000 0.949 67 R CA 0.071 56.259 56.100 0.146 0.000 1.088 67 R CB 0.401 30.740 30.300 0.065 0.000 1.106 67 R HN 0.366 nan 8.270 nan 0.000 0.566 68 F N 0.944 120.935 119.950 0.069 0.000 2.443 68 F HA 0.368 4.894 4.527 -0.001 0.000 0.335 68 F C 0.129 176.034 175.800 0.175 0.000 1.104 68 F CA -0.854 57.202 58.000 0.093 0.000 1.013 68 F CB 2.236 41.312 39.000 0.127 0.000 1.136 68 F HN -0.218 nan 8.300 nan 0.000 0.470 69 T N 4.360 119.058 114.554 0.240 0.000 2.876 69 T HA 0.469 4.818 4.350 -0.001 0.000 0.289 69 T C -0.977 173.771 174.700 0.080 0.000 1.014 69 T CA -0.534 61.675 62.100 0.182 0.000 0.986 69 T CB 2.198 71.135 68.868 0.115 0.000 1.021 69 T HN 0.437 nan 8.240 nan 0.000 0.458 70 I N 2.750 123.368 120.570 0.080 0.000 2.530 70 I HA 0.728 4.898 4.170 -0.001 0.000 0.297 70 I C -0.598 175.583 176.117 0.107 0.000 1.011 70 I CA -0.282 61.070 61.300 0.087 0.000 1.107 70 I CB 1.350 39.398 38.000 0.079 0.000 1.285 70 I HN 0.805 nan 8.210 nan 0.000 0.436 71 S N 5.713 121.508 115.700 0.160 0.000 2.556 71 S HA 0.458 4.927 4.470 -0.001 0.000 0.271 71 S C -1.222 173.498 174.600 0.201 0.000 1.135 71 S CA -0.807 57.490 58.200 0.162 0.000 0.858 71 S CB 1.874 65.163 63.200 0.149 0.000 1.114 71 S HN 0.732 nan 8.310 nan 0.000 0.468 72 Q N 0.724 120.610 119.800 0.144 0.000 2.340 72 Q HA 0.420 4.759 4.340 -0.001 0.000 0.268 72 Q C -1.966 174.103 176.000 0.115 0.000 1.031 72 Q CA -0.442 55.420 55.803 0.098 0.000 0.804 72 Q CB 1.654 30.425 28.738 0.056 0.000 1.286 72 Q HN 0.726 nan 8.270 nan 0.000 0.448 73 D N 3.450 123.919 120.400 0.115 0.000 2.477 73 D HA 0.168 4.807 4.640 -0.001 0.000 0.239 73 D C 0.219 176.546 176.300 0.044 0.000 1.102 73 D CA -0.276 53.798 54.000 0.124 0.000 0.901 73 D CB 0.682 41.637 40.800 0.257 0.000 1.026 73 D HN 0.604 nan 8.370 nan 0.000 0.515 74 N N 2.495 121.212 118.700 0.028 0.000 2.061 74 N HA -0.217 4.522 4.740 -0.001 0.000 0.193 74 N C 1.645 177.153 175.510 -0.003 0.000 1.030 74 N CA 1.555 54.606 53.050 0.002 0.000 0.856 74 N CB -0.206 38.285 38.487 0.007 0.000 1.023 74 N HN 0.546 nan 8.380 nan 0.000 0.424 75 A N 0.609 123.437 122.820 0.013 0.000 2.084 75 A HA -0.134 4.185 4.320 -0.001 0.000 0.221 75 A C 1.939 179.527 177.584 0.006 0.000 1.161 75 A CA 1.485 53.528 52.037 0.009 0.000 0.653 75 A CB -0.081 18.930 19.000 0.018 0.000 0.802 75 A HN 0.245 nan 8.150 nan 0.000 0.457 76 K N 0.179 120.586 120.400 0.011 0.000 2.469 76 K HA 0.117 4.437 4.320 -0.001 0.000 0.204 76 K C 0.173 176.749 176.600 -0.041 0.000 1.047 76 K CA 0.067 56.355 56.287 0.001 0.000 1.072 76 K CB -0.596 31.930 32.500 0.042 0.000 0.863 76 K HN 0.963 nan 8.250 nan 0.000 0.530 77 N N 0.490 119.156 118.700 -0.058 0.000 2.698 77 N HA -0.195 4.544 4.740 -0.001 0.000 0.258 77 N C -0.922 174.503 175.510 -0.143 0.000 0.978 77 N CA 1.188 54.177 53.050 -0.102 0.000 0.777 77 N CB -1.959 36.463 38.487 -0.107 0.000 0.907 77 N HN 0.281 nan 8.380 nan 0.000 0.543 78 T N 0.010 114.464 114.554 -0.166 0.000 2.893 78 T HA 0.546 4.896 4.350 -0.001 0.000 0.293 78 T C -0.071 174.397 174.700 -0.387 0.000 1.027 78 T CA -0.549 61.366 62.100 -0.308 0.000 0.988 78 T CB 2.716 71.341 68.868 -0.404 0.000 1.043 78 T HN 0.099 nan 8.240 nan 0.000 0.461 79 V N 3.256 122.936 119.914 -0.390 0.000 2.513 79 V HA 0.573 4.692 4.120 -0.001 0.000 0.299 79 V C -1.275 174.699 176.094 -0.199 0.000 1.035 79 V CA -0.781 61.390 62.300 -0.215 0.000 0.889 79 V CB 1.213 32.963 31.823 -0.121 0.000 0.988 79 V HN 0.808 nan 8.190 nan 0.000 0.440 80 Y N 3.907 124.328 120.300 0.202 0.000 2.549 80 Y HA 0.746 5.295 4.550 -0.001 0.000 0.339 80 Y C -0.322 175.602 175.900 0.039 0.000 1.053 80 Y CA -1.092 57.094 58.100 0.142 0.000 1.105 80 Y CB 1.890 40.360 38.460 0.017 0.000 1.258 80 Y HN 0.474 nan 8.280 nan 0.000 0.478 81 L N 2.788 123.923 121.223 -0.147 0.000 2.377 81 L HA 0.474 4.814 4.340 -0.001 0.000 0.270 81 L C -1.047 175.556 176.870 -0.444 0.000 0.991 81 L CA -0.729 53.784 54.840 -0.545 0.000 0.851 81 L CB 1.260 42.421 42.059 -1.498 0.000 1.218 81 L HN 0.640 nan 8.230 nan 0.000 0.420 82 Q N 5.122 124.758 119.800 -0.274 0.000 2.314 82 Q HA 0.534 4.873 4.340 -0.001 0.000 0.257 82 Q C -1.331 174.452 176.000 -0.362 0.000 0.975 82 Q CA 0.335 55.987 55.803 -0.252 0.000 0.933 82 Q CB 0.944 29.608 28.738 -0.123 0.000 1.195 82 Q HN 0.679 nan 8.270 nan 0.000 0.426 83 M N 4.134 123.438 119.600 -0.493 0.000 2.072 83 M HA 0.415 4.894 4.480 -0.001 0.000 0.331 83 M C -0.723 175.448 176.300 -0.215 0.000 1.004 83 M CA -0.208 54.688 55.300 -0.672 0.000 0.952 83 M CB 1.180 33.160 32.600 -1.034 0.000 1.511 83 M HN 0.549 nan 8.290 nan 0.000 0.422 84 N N 0.182 118.896 118.700 0.023 0.000 2.443 84 N HA 0.434 5.173 4.740 -0.001 0.000 0.293 84 N C -0.394 175.190 175.510 0.123 0.000 1.159 84 N CA -0.759 52.323 53.050 0.054 0.000 0.904 84 N CB 1.522 40.041 38.487 0.053 0.000 1.214 84 N HN 0.634 nan 8.380 nan 0.000 0.513 85 S N 0.263 116.003 115.700 0.066 0.000 3.550 85 S HA -0.168 4.301 4.470 -0.001 0.000 0.372 85 S C 0.042 174.699 174.600 0.095 0.000 0.966 85 S CA 0.095 58.334 58.200 0.064 0.000 1.229 85 S CB -1.538 61.695 63.200 0.055 0.000 0.917 85 S HN 0.382 nan 8.310 nan 0.000 0.496 86 L N 0.695 121.971 121.223 0.089 0.000 2.485 86 L HA 0.107 4.447 4.340 -0.001 0.000 0.275 86 L C 0.799 177.719 176.870 0.084 0.000 1.207 86 L CA 0.382 55.290 54.840 0.112 0.000 0.855 86 L CB 0.295 42.389 42.059 0.059 0.000 1.114 86 L HN 0.171 nan 8.230 nan 0.000 0.485 87 K N 2.467 122.927 120.400 0.099 0.000 2.340 87 K HA 0.343 4.662 4.320 -0.001 0.000 0.244 87 K C -1.748 174.899 176.600 0.079 0.000 0.973 87 K CA -1.260 55.069 56.287 0.070 0.000 0.828 87 K CB 1.645 34.178 32.500 0.055 0.000 1.226 87 K HN 0.458 nan 8.250 nan 0.000 0.437 88 P HA -0.293 nan 4.420 nan 0.000 0.217 88 P C 0.878 178.223 177.300 0.075 0.000 1.148 88 P CA 1.630 64.767 63.100 0.062 0.000 0.828 88 P CB 0.150 31.876 31.700 0.045 0.000 0.783 89 E N -0.226 120.017 120.200 0.072 0.000 2.338 89 E HA -0.146 4.203 4.350 -0.001 0.000 0.197 89 E C 1.070 177.738 176.600 0.114 0.000 1.007 89 E CA 0.647 57.092 56.400 0.075 0.000 0.849 89 E CB -0.798 28.933 29.700 0.053 0.000 0.774 89 E HN 0.204 nan 8.360 nan 0.000 0.506 90 D N 1.334 121.828 120.400 0.157 0.000 2.363 90 D HA -0.019 4.620 4.640 -0.001 0.000 0.220 90 D C -0.007 176.476 176.300 0.305 0.000 0.994 90 D CA 0.508 54.672 54.000 0.274 0.000 0.890 90 D CB 0.036 41.041 40.800 0.343 0.000 0.906 90 D HN 0.079 nan 8.370 nan 0.000 0.530 91 T N 1.468 116.138 114.554 0.194 0.000 2.867 91 T HA 0.394 4.743 4.350 -0.001 0.000 0.297 91 T C 0.287 175.086 174.700 0.165 0.000 0.989 91 T CA 0.137 62.343 62.100 0.177 0.000 1.159 91 T CB 0.844 69.777 68.868 0.108 0.000 0.928 91 T HN 0.194 nan 8.240 nan 0.000 0.538 92 A N 3.048 125.986 122.820 0.198 0.000 2.441 92 A HA 0.573 4.892 4.320 -0.001 0.000 0.295 92 A C -0.609 177.026 177.584 0.085 0.000 0.992 92 A CA -0.943 51.134 52.037 0.067 0.000 0.603 92 A CB 0.496 19.431 19.000 -0.108 0.000 1.385 92 A HN 0.559 nan 8.150 nan 0.000 0.470 93 S N 0.104 115.795 115.700 -0.015 0.000 2.499 93 S HA 0.629 5.098 4.470 -0.001 0.000 0.279 93 S C -1.287 173.185 174.600 -0.214 0.000 1.219 93 S CA 0.126 58.282 58.200 -0.073 0.000 1.062 93 S CB 0.098 63.228 63.200 -0.117 0.000 0.978 93 S HN 0.403 nan 8.310 nan 0.000 0.489 94 Y N 1.980 122.184 120.300 -0.160 0.000 2.341 94 Y HA 0.469 5.018 4.550 -0.001 0.000 0.337 94 Y C -0.545 175.343 175.900 -0.021 0.000 1.014 94 Y CA -0.717 57.416 58.100 0.054 0.000 1.111 94 Y CB 0.897 39.428 38.460 0.119 0.000 1.194 94 Y HN 0.563 nan 8.280 nan 0.000 0.462 95 Y N 1.432 122.070 120.300 0.564 0.000 2.393 95 Y HA 0.453 5.002 4.550 -0.001 0.000 0.341 95 Y C -0.076 175.995 175.900 0.285 0.000 0.988 95 Y CA -1.075 57.300 58.100 0.458 0.000 1.078 95 Y CB 1.468 40.250 38.460 0.537 0.000 1.203 95 Y HN 0.618 nan 8.280 nan 0.000 0.453 96 c N 3.256 121.889 118.600 0.056 0.000 2.452 96 c HA 0.921 5.490 4.570 -0.001 0.000 0.379 96 c C 0.022 173.955 174.090 -0.261 0.000 1.275 96 c CA -0.124 55.857 56.329 -0.580 0.000 2.056 96 c CB -1.276 40.792 42.510 -0.737 0.000 2.506 96 c HN 0.891 nan 8.230 nan 0.000 0.560 97 A N 4.004 126.585 122.820 -0.398 0.000 2.539 97 A HA 0.942 5.262 4.320 -0.001 0.000 0.296 97 A C -0.926 176.513 177.584 -0.242 0.000 1.073 97 A CA -0.015 51.758 52.037 -0.439 0.000 0.700 97 A CB 1.356 19.879 19.000 -0.796 0.000 1.296 97 A HN 1.947 nan 8.150 nan 0.000 0.405 98 A N 0.068 122.788 122.820 -0.166 0.000 2.435 98 A HA 0.995 5.314 4.320 -0.001 0.000 0.304 98 A C 0.119 177.774 177.584 0.118 0.000 1.064 98 A CA 0.044 52.105 52.037 0.041 0.000 0.727 98 A CB 1.619 20.627 19.000 0.014 0.000 1.284 98 A HN 2.437 nan 8.150 nan 0.000 0.415 99 G N -0.624 108.270 108.800 0.158 0.000 2.694 99 G HA2 0.557 4.517 3.960 -0.001 0.000 0.246 99 G HA3 0.557 4.517 3.960 -0.001 0.000 0.246 99 G C -1.871 173.013 174.900 -0.027 0.000 1.205 99 G CA -0.367 44.772 45.100 0.066 0.000 0.891 99 G HN 0.601 nan 8.290 nan 0.000 0.515 100 Y N 0.601 121.017 120.300 0.193 0.000 2.446 100 Y HA 0.627 5.176 4.550 -0.001 0.000 0.345 100 Y C 0.767 176.711 175.900 0.072 0.000 0.984 100 Y CA -0.810 57.399 58.100 0.182 0.000 1.058 100 Y CB 1.717 40.254 38.460 0.127 0.000 1.220 100 Y HN 0.285 nan 8.280 nan 0.000 0.455 101 R N 1.639 122.241 120.500 0.171 0.000 2.522 101 R HA 0.091 4.430 4.340 -0.001 0.000 0.284 101 R C -0.442 175.875 176.300 0.028 0.000 1.032 101 R CA 0.162 56.291 56.100 0.049 0.000 1.049 101 R CB 0.052 30.334 30.300 -0.030 0.000 0.956 101 R HN 0.525 nan 8.270 nan 0.000 0.422 102 N N 2.382 121.098 118.700 0.026 0.000 2.726 102 N HA 0.111 4.851 4.740 -0.001 0.000 0.253 102 N C -1.601 174.029 175.510 0.198 0.000 1.530 102 N CA -0.485 52.620 53.050 0.091 0.000 0.772 102 N CB 0.100 38.675 38.487 0.148 0.000 1.220 102 N HN 0.587 nan 8.380 nan 0.000 0.508 103 Y N 0.433 120.756 120.300 0.038 0.000 3.027 103 Y HA -0.216 4.333 4.550 -0.001 0.000 0.195 103 Y C 1.556 177.483 175.900 0.046 0.000 1.381 103 Y CA 1.227 59.348 58.100 0.035 0.000 1.015 103 Y CB -1.577 36.900 38.460 0.028 0.000 1.329 103 Y HN 0.647 nan 8.280 nan 0.000 0.462 104 G N -1.706 107.164 108.800 0.117 0.000 2.213 104 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.236 104 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.236 104 G C 0.065 175.079 174.900 0.190 0.000 0.991 104 G CA 0.185 45.364 45.100 0.130 0.000 0.629 104 G HN 0.399 nan 8.290 nan 0.000 0.517 105 Q N -0.531 119.355 119.800 0.142 0.000 2.351 105 Q HA 0.638 4.977 4.340 -0.001 0.000 0.273 105 Q C -0.429 175.542 176.000 -0.048 0.000 1.077 105 Q CA -0.545 55.296 55.803 0.064 0.000 0.843 105 Q CB 1.993 30.753 28.738 0.036 0.000 1.367 105 Q HN 0.471 nan 8.270 nan 0.000 0.449 106 c N 1.207 119.647 118.600 -0.267 0.000 2.281 106 c HA 0.742 5.312 4.570 -0.001 0.000 0.323 106 c C 0.011 174.002 174.090 -0.166 0.000 1.270 106 c CA -0.405 55.767 56.329 -0.261 0.000 1.559 106 c CB -0.521 41.614 42.510 -0.625 0.000 2.239 106 c HN 0.748 nan 8.230 nan 0.000 0.488 107 A N 5.536 128.353 122.820 -0.005 0.000 2.437 107 A HA 0.509 4.829 4.320 -0.001 0.000 0.303 107 A C 0.733 178.351 177.584 0.056 0.000 1.324 107 A CA 0.069 52.133 52.037 0.044 0.000 0.983 107 A CB -0.176 18.885 19.000 0.101 0.000 1.142 107 A HN 1.111 nan 8.150 nan 0.000 0.541 108 T N 0.433 114.981 114.554 -0.010 0.000 2.901 108 T HA 0.443 4.792 4.350 -0.001 0.000 0.301 108 T C 0.655 175.311 174.700 -0.074 0.000 1.012 108 T CA -0.447 61.593 62.100 -0.101 0.000 1.135 108 T CB 1.057 69.730 68.868 -0.326 0.000 0.936 108 T HN 0.571 nan 8.240 nan 0.000 0.539 109 R N 1.368 121.759 120.500 -0.182 0.000 2.582 109 R HA 0.173 4.512 4.340 -0.001 0.000 0.285 109 R C -0.899 175.075 176.300 -0.542 0.000 0.940 109 R CA 0.042 55.950 56.100 -0.320 0.000 1.072 109 R CB 0.458 30.504 30.300 -0.423 0.000 1.527 109 R HN 0.775 nan 8.270 nan 0.000 0.538 110 Y N -0.898 119.301 120.300 -0.167 0.000 2.442 110 Y HA 0.452 5.001 4.550 -0.001 0.000 0.344 110 Y C -0.671 175.042 175.900 -0.311 0.000 0.976 110 Y CA -1.085 56.952 58.100 -0.105 0.000 1.040 110 Y CB 1.632 40.039 38.460 -0.089 0.000 1.228 110 Y HN -0.179 nan 8.280 nan 0.000 0.451 111 W N 0.730 122.087 121.300 0.095 0.000 2.844 111 W HA 0.713 5.372 4.660 -0.001 0.000 0.340 111 W C 0.261 176.815 176.519 0.058 0.000 1.093 111 W CA -1.111 56.256 57.345 0.037 0.000 1.212 111 W CB 1.656 31.085 29.460 -0.052 0.000 1.422 111 W HN 0.706 nan 8.180 nan 0.000 0.515 112 G N 0.869 109.852 108.800 0.305 0.000 2.543 112 G HA2 0.244 4.203 3.960 -0.001 0.000 0.290 112 G HA3 0.244 4.203 3.960 -0.001 0.000 0.290 112 G C 0.629 175.710 174.900 0.301 0.000 1.310 112 G CA -0.350 44.876 45.100 0.210 0.000 1.025 112 G HN 0.523 nan 8.290 nan 0.000 0.502 113 Q N -0.438 119.489 119.800 0.211 0.000 2.311 113 Q HA 0.229 4.568 4.340 -0.001 0.000 0.203 113 Q C 0.857 177.000 176.000 0.238 0.000 0.954 113 Q CA 1.166 57.093 55.803 0.206 0.000 0.885 113 Q CB -0.306 28.505 28.738 0.121 0.000 0.963 113 Q HN 1.832 nan 8.270 nan 0.000 0.471 114 G N 0.218 109.126 108.800 0.180 0.000 2.719 114 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.686 114 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.686 114 G C -1.044 173.823 174.900 -0.054 0.000 1.201 114 G CA -0.101 44.923 45.100 -0.127 0.000 0.768 114 G HN 0.377 nan 8.290 nan 0.000 0.629 115 T N 0.251 114.769 114.554 -0.060 0.000 2.912 115 T HA 0.611 4.961 4.350 -0.001 0.000 0.299 115 T C -0.259 174.463 174.700 0.037 0.000 1.052 115 T CA -0.255 61.857 62.100 0.021 0.000 0.996 115 T CB 1.803 70.712 68.868 0.068 0.000 1.070 115 T HN 1.014 nan 8.240 nan 0.000 0.465 116 Q N 2.555 122.378 119.800 0.038 0.000 2.243 116 Q HA 0.626 4.965 4.340 -0.001 0.000 0.252 116 Q C -1.484 174.559 176.000 0.072 0.000 0.909 116 Q CA -0.330 55.514 55.803 0.068 0.000 0.922 116 Q CB 1.189 29.954 28.738 0.046 0.000 1.215 116 Q HN 0.472 nan 8.270 nan 0.000 0.427 117 V N 4.339 124.334 119.914 0.136 0.000 2.409 117 V HA 0.440 4.559 4.120 -0.001 0.000 0.290 117 V C -0.807 175.352 176.094 0.109 0.000 1.017 117 V CA -0.632 61.711 62.300 0.073 0.000 0.841 117 V CB 1.919 33.726 31.823 -0.026 0.000 1.003 117 V HN 0.896 nan 8.190 nan 0.000 0.426 118 T N 4.738 119.327 114.554 0.058 0.000 2.770 118 T HA 0.580 4.929 4.350 -0.001 0.000 0.283 118 T C -0.325 174.402 174.700 0.044 0.000 0.988 118 T CA -0.386 61.750 62.100 0.059 0.000 0.957 118 T CB 1.556 70.449 68.868 0.043 0.000 0.930 118 T HN 0.302 nan 8.240 nan 0.000 0.443 119 V N 3.885 123.834 119.914 0.058 0.000 2.384 119 V HA 0.536 4.655 4.120 -0.001 0.000 0.287 119 V C 0.595 176.714 176.094 0.041 0.000 1.020 119 V CA -0.844 61.484 62.300 0.047 0.000 0.850 119 V CB 1.480 33.342 31.823 0.064 0.000 0.987 119 V HN 1.057 nan 8.190 nan 0.000 0.436 120 S N 0.000 115.718 115.700 0.029 0.000 2.498 120 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 120 S CA 0.000 58.215 58.200 0.026 0.000 1.107 120 S CB 0.000 63.211 63.200 0.019 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517