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 1muq_1_A DATA FIRST_RESID 2 DATA SEQUENCE NcPLDWLPMN GLcYKIFNQL KTWEDAEMFc RKYKPGcHLA SFHRYGESLE DATA SEQUENCE IAEYISDYHK GQENVWIGLR DKKKDFSWEW TDRSCTDYLT WDKNQPDHYQ DATA SEQUENCE NKEFcVELVS LTGYRLWNDQ VcESKDAFLc QcKF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.421 175.510 -0.148 0.000 1.280 2 N CA 0.000 53.002 53.050 -0.080 0.000 0.885 2 N CB 0.000 38.449 38.487 -0.064 0.000 1.341 3 c N 1.449 119.916 118.600 -0.222 0.000 3.285 3 c HA 0.651 5.220 4.570 -0.000 0.000 0.320 3 c C -2.179 171.646 174.090 -0.443 0.000 1.411 3 c CA -0.864 55.186 56.329 -0.464 0.000 1.429 3 c CB 1.310 43.596 42.510 -0.374 0.000 1.812 3 c HN 0.576 nan 8.230 nan 0.000 0.454 4 P HA 0.182 nan 4.420 nan 0.000 0.270 4 P C 0.421 177.658 177.300 -0.105 0.000 1.223 4 P CA -0.172 62.715 63.100 -0.355 0.000 0.785 4 P CB 0.348 31.785 31.700 -0.438 0.000 0.923 5 L N 1.513 122.719 121.223 -0.028 0.000 2.265 5 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 5 L C 1.474 178.356 176.870 0.021 0.000 1.117 5 L CA 1.815 56.653 54.840 -0.003 0.000 0.782 5 L CB -1.099 40.963 42.059 0.006 0.000 0.914 5 L HN 0.472 nan 8.230 nan 0.000 0.441 6 D N -3.306 117.150 120.400 0.093 0.000 2.358 6 D HA -0.079 4.561 4.640 -0.000 0.000 0.224 6 D C 0.008 176.240 176.300 -0.114 0.000 1.123 6 D CA -0.241 53.760 54.000 0.001 0.000 0.833 6 D CB -0.163 40.647 40.800 0.016 0.000 0.946 6 D HN 0.100 nan 8.370 nan 0.000 0.505 7 W N 0.570 121.718 121.300 -0.252 0.000 2.639 7 W HA 0.466 5.126 4.660 -0.000 0.000 0.347 7 W C -0.384 175.914 176.519 -0.368 0.000 1.067 7 W CA -1.186 55.978 57.345 -0.301 0.000 1.218 7 W CB 1.244 30.526 29.460 -0.298 0.000 1.393 7 W HN -0.206 nan 8.180 nan 0.000 0.557 8 L N 5.410 126.465 121.223 -0.281 0.000 2.260 8 L HA 0.553 4.892 4.340 -0.000 0.000 0.289 8 L C -2.536 174.286 176.870 -0.080 0.000 1.057 8 L CA -1.923 52.694 54.840 -0.371 0.000 0.811 8 L CB 0.455 42.005 42.059 -0.850 0.000 1.184 8 L HN 0.051 nan 8.230 nan 0.000 0.429 9 P HA 0.391 nan 4.420 nan 0.000 0.281 9 P C -1.138 176.168 177.300 0.010 0.000 1.252 9 P CA -0.188 62.910 63.100 -0.003 0.000 0.778 9 P CB 0.940 32.616 31.700 -0.040 0.000 0.895 10 M N 3.173 122.827 119.600 0.091 0.000 2.265 10 M HA 0.256 4.736 4.480 -0.000 0.000 0.251 10 M C -0.936 175.416 176.300 0.086 0.000 1.005 10 M CA -0.375 54.949 55.300 0.039 0.000 0.998 10 M CB 0.978 33.522 32.600 -0.094 0.000 2.070 10 M HN 0.220 nan 8.290 nan 0.000 0.476 11 N N 3.455 122.171 118.700 0.026 0.000 2.714 11 N HA -0.199 4.541 4.740 -0.000 0.000 0.252 11 N C 0.658 176.193 175.510 0.041 0.000 1.014 11 N CA 1.899 54.964 53.050 0.025 0.000 0.735 11 N CB -1.250 37.247 38.487 0.017 0.000 0.924 11 N HN 1.243 nan 8.380 nan 0.000 0.540 12 G N -2.159 106.662 108.800 0.035 0.000 2.241 12 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.244 12 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.244 12 G C 0.059 174.975 174.900 0.027 0.000 0.998 12 G CA 0.520 45.635 45.100 0.024 0.000 0.621 12 G HN 0.410 nan 8.290 nan 0.000 0.519 13 L N -0.136 121.121 121.223 0.057 0.000 2.298 13 L HA 0.777 5.117 4.340 -0.000 0.000 0.268 13 L C 0.159 177.026 176.870 -0.005 0.000 1.010 13 L CA -1.236 53.590 54.840 -0.024 0.000 0.812 13 L CB 2.117 44.077 42.059 -0.166 0.000 1.331 13 L HN 0.204 nan 8.230 nan 0.000 0.450 14 c N -0.046 118.496 118.600 -0.097 0.000 2.408 14 c HA 0.664 5.234 4.570 -0.000 0.000 0.321 14 c C -0.768 173.378 174.090 0.093 0.000 1.245 14 c CA -0.885 55.505 56.329 0.101 0.000 1.523 14 c CB 0.601 43.166 42.510 0.092 0.000 2.178 14 c HN 0.410 nan 8.230 nan 0.000 0.488 15 Y N 1.010 121.455 120.300 0.243 0.000 2.524 15 Y HA 0.740 5.290 4.550 -0.000 0.000 0.344 15 Y C 0.109 175.812 175.900 -0.329 0.000 1.012 15 Y CA -0.852 57.268 58.100 0.034 0.000 1.068 15 Y CB 1.428 39.789 38.460 -0.165 0.000 1.249 15 Y HN 0.585 nan 8.280 nan 0.000 0.468 16 K N 2.283 122.467 120.400 -0.359 0.000 2.557 16 K HA 0.539 4.859 4.320 -0.000 0.000 0.257 16 K C -2.102 174.178 176.600 -0.533 0.000 0.933 16 K CA -0.707 55.135 56.287 -0.742 0.000 0.820 16 K CB 1.420 32.695 32.500 -2.043 0.000 1.330 16 K HN 0.613 nan 8.250 nan 0.000 0.432 17 I N 1.784 122.095 120.570 -0.431 0.000 2.365 17 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 17 I C -0.644 175.001 176.117 -0.786 0.000 1.004 17 I CA -0.124 60.875 61.300 -0.502 0.000 1.311 17 I CB 0.147 37.855 38.000 -0.486 0.000 1.401 17 I HN 0.284 nan 8.210 nan 0.000 0.491 18 F N 4.360 123.858 119.950 -0.754 0.000 2.427 18 F HA 0.445 4.971 4.527 -0.001 0.000 0.346 18 F C 1.405 176.845 175.800 -0.600 0.000 1.120 18 F CA -0.407 57.118 58.000 -0.792 0.000 1.033 18 F CB 1.071 39.242 39.000 -1.380 0.000 1.126 18 F HN 0.454 nan 8.300 nan 0.000 0.462 19 N N 1.833 120.441 118.700 -0.153 0.000 2.494 19 N HA -0.072 4.668 4.740 -0.000 0.000 0.182 19 N C -0.014 175.537 175.510 0.069 0.000 1.076 19 N CA 0.322 53.382 53.050 0.016 0.000 0.908 19 N CB 0.076 38.586 38.487 0.037 0.000 0.967 19 N HN 0.695 nan 8.380 nan 0.000 0.449 20 Q N 0.999 120.839 119.800 0.067 0.000 2.300 20 Q HA 0.153 4.492 4.340 -0.000 0.000 0.280 20 Q C -0.114 176.047 176.000 0.268 0.000 1.033 20 Q CA 0.249 56.145 55.803 0.155 0.000 0.903 20 Q CB 0.858 29.682 28.738 0.144 0.000 1.195 20 Q HN 0.196 nan 8.270 nan 0.000 0.386 21 L N 3.559 124.899 121.223 0.194 0.000 2.331 21 L HA 0.360 4.700 4.340 -0.000 0.000 0.278 21 L C 0.116 177.096 176.870 0.184 0.000 1.106 21 L CA 0.102 55.062 54.840 0.201 0.000 0.824 21 L CB 0.352 42.493 42.059 0.137 0.000 1.142 21 L HN 0.552 nan 8.230 nan 0.000 0.443 22 K N 0.737 121.269 120.400 0.219 0.000 2.533 22 K HA 0.450 4.770 4.320 -0.000 0.000 0.272 22 K C -0.601 176.191 176.600 0.320 0.000 0.985 22 K CA -0.894 55.472 56.287 0.132 0.000 0.876 22 K CB 2.102 34.519 32.500 -0.139 0.000 1.452 22 K HN 0.614 nan 8.250 nan 0.000 0.439 23 T N -2.462 112.214 114.554 0.204 0.000 2.828 23 T HA 0.034 4.384 4.350 -0.000 0.000 0.290 23 T C 0.886 175.557 174.700 -0.048 0.000 1.019 23 T CA -0.452 61.807 62.100 0.264 0.000 1.031 23 T CB 0.559 69.506 68.868 0.132 0.000 1.001 23 T HN 0.777 nan 8.240 nan 0.000 0.531 24 W N 1.151 122.018 121.300 -0.721 0.000 2.315 24 W HA -0.167 4.493 4.660 -0.000 0.000 0.323 24 W C 2.480 178.664 176.519 -0.558 0.000 1.233 24 W CA 1.929 58.490 57.345 -1.305 0.000 1.267 24 W CB -0.271 28.315 29.460 -1.457 0.000 1.160 24 W HN 1.017 nan 8.180 nan 0.000 0.474 25 E N -0.141 120.021 120.200 -0.063 0.000 2.086 25 E HA -0.311 4.038 4.350 -0.000 0.000 0.200 25 E C 1.735 178.176 176.600 -0.264 0.000 1.012 25 E CA 2.074 58.415 56.400 -0.099 0.000 0.812 25 E CB -0.433 29.306 29.700 0.065 0.000 0.743 25 E HN 0.249 nan 8.360 nan 0.000 0.453 26 D N -0.045 120.224 120.400 -0.218 0.000 2.144 26 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 26 D C 1.848 177.924 176.300 -0.373 0.000 0.978 26 D CA 1.204 55.078 54.000 -0.210 0.000 0.833 26 D CB -0.296 40.429 40.800 -0.125 0.000 0.961 26 D HN 0.320 nan 8.370 nan 0.000 0.470 27 A N 1.343 123.808 122.820 -0.591 0.000 1.877 27 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 27 A C 2.134 179.354 177.584 -0.606 0.000 1.186 27 A CA 1.363 52.814 52.037 -0.976 0.000 0.620 27 A CB -0.398 18.102 19.000 -0.833 0.000 0.822 27 A HN 0.012 nan 8.150 nan 0.000 0.443 28 E N -0.553 119.253 120.200 -0.657 0.000 2.058 28 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 28 E C 2.004 178.436 176.600 -0.280 0.000 0.997 28 E CA 1.327 57.412 56.400 -0.524 0.000 0.801 28 E CB -0.296 28.927 29.700 -0.795 0.000 0.746 28 E HN 0.478 nan 8.360 nan 0.000 0.450 29 M N -0.663 118.788 119.600 -0.248 0.000 2.319 29 M HA -0.072 4.408 4.480 -0.000 0.000 0.265 29 M C 2.128 178.361 176.300 -0.112 0.000 1.068 29 M CA 0.646 55.852 55.300 -0.155 0.000 1.118 29 M CB -1.032 31.495 32.600 -0.122 0.000 1.395 29 M HN 0.065 nan 8.290 nan 0.000 0.435 30 F N 0.474 120.272 119.950 -0.252 0.000 2.146 30 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 30 F C 2.328 178.069 175.800 -0.098 0.000 1.096 30 F CA 1.337 59.230 58.000 -0.178 0.000 1.275 30 F CB -0.396 38.446 39.000 -0.263 0.000 1.008 30 F HN 0.110 nan 8.300 nan 0.000 0.480 31 c N 1.485 120.183 118.600 0.163 0.000 2.436 31 c HA -0.154 4.416 4.570 -0.000 0.000 0.277 31 c C 2.797 176.858 174.090 -0.047 0.000 1.241 31 c CA 0.908 57.311 56.329 0.124 0.000 1.721 31 c CB -1.206 41.384 42.510 0.134 0.000 2.043 31 c HN 0.410 nan 8.230 nan 0.000 0.472 32 R N 1.194 121.603 120.500 -0.151 0.000 2.154 32 R HA -0.121 4.219 4.340 -0.000 0.000 0.248 32 R C 1.596 177.782 176.300 -0.190 0.000 1.155 32 R CA 1.173 57.133 56.100 -0.234 0.000 0.979 32 R CB -0.356 29.805 30.300 -0.230 0.000 0.869 32 R HN 0.537 nan 8.270 nan 0.000 0.452 33 K N -0.766 119.518 120.400 -0.194 0.000 2.358 33 K HA 0.022 4.342 4.320 -0.000 0.000 0.197 33 K C 1.438 177.885 176.600 -0.256 0.000 1.025 33 K CA 0.073 56.230 56.287 -0.215 0.000 1.104 33 K CB -0.191 32.177 32.500 -0.221 0.000 0.855 33 K HN 0.235 nan 8.250 nan 0.000 0.531 34 Y N 2.661 122.736 120.300 -0.374 0.000 2.181 34 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 34 Y C 0.481 176.264 175.900 -0.195 0.000 1.146 34 Y CA 1.422 59.322 58.100 -0.333 0.000 1.164 34 Y CB 0.411 38.765 38.460 -0.176 0.000 0.982 34 Y HN 0.025 nan 8.280 nan 0.000 0.515 35 K N -0.582 119.773 120.400 -0.075 0.000 2.598 35 K HA 0.286 4.606 4.320 -0.000 0.000 0.271 35 K C -3.292 173.195 176.600 -0.189 0.000 0.947 35 K CA -1.696 54.482 56.287 -0.182 0.000 0.854 35 K CB 1.647 34.010 32.500 -0.229 0.000 1.401 35 K HN -0.284 nan 8.250 nan 0.000 0.415 36 P HA 0.084 nan 4.420 nan 0.000 0.264 36 P C 0.365 177.550 177.300 -0.192 0.000 1.193 36 P CA 1.388 64.385 63.100 -0.172 0.000 0.763 36 P CB 0.613 32.229 31.700 -0.139 0.000 0.810 37 G N 1.559 110.263 108.800 -0.161 0.000 2.141 37 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.195 37 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.195 37 G C -0.147 174.690 174.900 -0.106 0.000 1.012 37 G CA -0.400 44.633 45.100 -0.112 0.000 0.696 37 G HN 0.681 nan 8.290 nan 0.000 0.508 38 c N -0.386 118.107 118.600 -0.179 0.000 2.493 38 c HA 0.988 5.557 4.570 -0.000 0.000 0.326 38 c C 0.173 174.117 174.090 -0.243 0.000 1.200 38 c CA -0.665 55.608 56.329 -0.093 0.000 1.739 38 c CB 1.445 43.944 42.510 -0.018 0.000 2.300 38 c HN 0.609 nan 8.230 nan 0.000 0.500 39 H N -0.792 118.301 119.070 0.037 0.000 2.960 39 H HA 0.523 5.078 4.556 -0.000 0.000 0.323 39 H C -0.853 174.530 175.328 0.091 0.000 1.326 39 H CA -0.757 55.319 56.048 0.047 0.000 1.124 39 H CB 0.636 30.435 29.762 0.061 0.000 1.853 39 H HN 0.495 nan 8.280 nan 0.000 0.536 40 L N 1.300 122.664 121.223 0.236 0.000 2.461 40 L HA 0.349 4.689 4.340 -0.000 0.000 0.272 40 L C 0.548 177.589 176.870 0.284 0.000 1.197 40 L CA -0.468 54.514 54.840 0.237 0.000 0.836 40 L CB 0.448 42.593 42.059 0.143 0.000 1.105 40 L HN 0.722 nan 8.230 nan 0.000 0.477 41 A N 2.732 125.721 122.820 0.282 0.000 2.483 41 A HA 0.361 4.681 4.320 -0.000 0.000 0.238 41 A C 0.209 177.826 177.584 0.054 0.000 1.070 41 A CA -0.055 52.093 52.037 0.184 0.000 0.770 41 A CB 0.204 19.342 19.000 0.229 0.000 1.008 41 A HN 0.735 nan 8.150 nan 0.000 0.497 42 S N 0.502 115.975 115.700 -0.378 0.000 2.568 42 S HA 0.849 5.318 4.470 -0.000 0.000 0.302 42 S C -0.833 173.051 174.600 -1.193 0.000 1.082 42 S CA -0.568 56.738 58.200 -1.490 0.000 1.009 42 S CB 0.969 63.316 63.200 -1.421 0.000 1.069 42 S HN 0.426 nan 8.310 nan 0.000 0.500 43 F N 0.862 119.960 119.950 -1.419 0.000 2.508 43 F HA 0.521 5.047 4.527 -0.000 0.000 0.325 43 F C 1.103 176.575 175.800 -0.547 0.000 1.090 43 F CA -0.784 56.950 58.000 -0.443 0.000 0.945 43 F CB 1.924 41.162 39.000 0.396 0.000 1.156 43 F HN 0.733 nan 8.300 nan 0.000 0.463 44 H N 1.594 120.773 119.070 0.181 0.000 3.398 44 H HA 0.267 4.823 4.556 -0.000 0.000 0.260 44 H C -0.346 174.845 175.328 -0.229 0.000 1.189 44 H CA 0.044 56.158 56.048 0.110 0.000 1.145 44 H CB 0.868 30.653 29.762 0.037 0.000 1.599 44 H HN 0.573 nan 8.280 nan 0.000 0.615 45 R N -1.034 119.074 120.500 -0.654 0.000 2.687 45 R HA 0.037 4.377 4.340 -0.000 0.000 0.265 45 R C -0.382 175.444 176.300 -0.791 0.000 1.048 45 R CA -0.735 54.897 56.100 -0.781 0.000 0.884 45 R CB 0.436 30.603 30.300 -0.220 0.000 1.258 45 R HN -0.168 nan 8.270 nan 0.000 0.469 46 Y N 2.046 121.999 120.300 -0.578 0.000 2.193 46 Y HA -0.152 4.398 4.550 -0.000 0.000 0.285 46 Y C 2.090 177.949 175.900 -0.068 0.000 1.166 46 Y CA 2.783 60.801 58.100 -0.137 0.000 1.181 46 Y CB -0.610 37.858 38.460 0.014 0.000 0.976 46 Y HN 0.937 nan 8.280 nan 0.000 0.520 47 G N -0.377 108.354 108.800 -0.116 0.000 2.446 47 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.217 47 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.217 47 G C 1.544 176.356 174.900 -0.147 0.000 1.168 47 G CA 1.083 46.096 45.100 -0.145 0.000 0.771 47 G HN 0.532 nan 8.290 nan 0.000 0.551 48 E N 0.504 120.629 120.200 -0.125 0.000 2.077 48 E HA -0.085 4.264 4.350 -0.000 0.000 0.193 48 E C 2.905 179.548 176.600 0.071 0.000 0.989 48 E CA 1.087 57.423 56.400 -0.106 0.000 0.800 48 E CB -0.168 29.441 29.700 -0.152 0.000 0.746 48 E HN 0.361 nan 8.360 nan 0.000 0.452 49 S N 1.176 117.002 115.700 0.210 0.000 2.370 49 S HA -0.134 4.336 4.470 -0.000 0.000 0.226 49 S C 2.060 176.715 174.600 0.091 0.000 1.033 49 S CA 0.914 59.303 58.200 0.316 0.000 1.011 49 S CB -0.197 63.149 63.200 0.243 0.000 0.852 49 S HN 0.188 nan 8.310 nan 0.000 0.457 50 L N 0.793 121.937 121.223 -0.133 0.000 2.056 50 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 50 L C 2.686 179.533 176.870 -0.038 0.000 1.078 50 L CA 1.420 56.171 54.840 -0.148 0.000 0.749 50 L CB -0.565 41.316 42.059 -0.296 0.000 0.901 50 L HN 0.281 nan 8.230 nan 0.000 0.433 51 E N 0.827 120.997 120.200 -0.050 0.000 2.051 51 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 51 E C 2.155 178.772 176.600 0.028 0.000 0.991 51 E CA 1.337 57.716 56.400 -0.034 0.000 0.799 51 E CB 0.013 29.652 29.700 -0.102 0.000 0.748 51 E HN 0.203 nan 8.360 nan 0.000 0.449 52 I N 0.944 121.534 120.570 0.034 0.000 2.179 52 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 52 I C 2.375 178.619 176.117 0.212 0.000 1.088 52 I CA 1.395 62.774 61.300 0.132 0.000 1.357 52 I CB -1.637 36.480 38.000 0.195 0.000 1.051 52 I HN 0.241 nan 8.210 nan 0.000 0.409 53 A N 0.353 123.296 122.820 0.204 0.000 1.883 53 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 53 A C 2.380 180.071 177.584 0.178 0.000 1.186 53 A CA 2.065 54.231 52.037 0.215 0.000 0.624 53 A CB -0.776 18.327 19.000 0.171 0.000 0.822 53 A HN 0.529 nan 8.150 nan 0.000 0.444 54 E N -1.681 118.600 120.200 0.135 0.000 2.106 54 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 54 E C 1.829 178.525 176.600 0.161 0.000 0.984 54 E CA 1.317 57.791 56.400 0.123 0.000 0.806 54 E CB -0.317 29.438 29.700 0.090 0.000 0.750 54 E HN 0.779 nan 8.360 nan 0.000 0.458 55 Y N 0.858 121.191 120.300 0.055 0.000 2.145 55 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 55 Y C 2.004 177.961 175.900 0.094 0.000 1.145 55 Y CA 1.822 59.966 58.100 0.073 0.000 1.148 55 Y CB -0.088 38.343 38.460 -0.048 0.000 0.981 55 Y HN -0.003 nan 8.280 nan 0.000 0.507 56 I N -0.094 120.288 120.570 -0.313 0.000 2.226 56 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 56 I C 2.386 178.345 176.117 -0.263 0.000 1.100 56 I CA 1.567 62.553 61.300 -0.522 0.000 1.374 56 I CB -0.527 37.084 38.000 -0.647 0.000 1.057 56 I HN 0.204 nan 8.210 nan 0.000 0.413 57 S N 0.476 116.171 115.700 -0.009 0.000 2.400 57 S HA -0.183 4.287 4.470 -0.000 0.000 0.232 57 S C 1.471 176.071 174.600 0.000 0.000 1.025 57 S CA 1.425 59.701 58.200 0.127 0.000 0.993 57 S CB -0.304 62.998 63.200 0.169 0.000 0.808 57 S HN 0.468 nan 8.310 nan 0.000 0.478 58 D N -0.346 120.026 120.400 -0.046 0.000 2.240 58 D HA 0.048 4.687 4.640 -0.000 0.000 0.206 58 D C 1.117 177.181 176.300 -0.394 0.000 0.963 58 D CA 0.959 54.852 54.000 -0.179 0.000 0.863 58 D CB -0.088 40.630 40.800 -0.138 0.000 0.973 58 D HN 0.467 nan 8.370 nan 0.000 0.501 59 Y N -0.627 119.509 120.300 -0.273 0.000 2.462 59 Y HA 0.094 4.643 4.550 -0.000 0.000 0.253 59 Y C 0.692 176.428 175.900 -0.273 0.000 1.095 59 Y CA -0.402 57.516 58.100 -0.303 0.000 1.283 59 Y CB -0.059 38.133 38.460 -0.447 0.000 1.138 59 Y HN -0.075 nan 8.280 nan 0.000 0.522 60 H N 2.462 121.365 119.070 -0.279 0.000 2.975 60 H HA 0.166 4.722 4.556 -0.000 0.000 0.303 60 H C -0.449 174.783 175.328 -0.161 0.000 1.023 60 H CA -0.251 55.636 56.048 -0.268 0.000 1.473 60 H CB 0.384 29.936 29.762 -0.349 0.000 1.498 60 H HN 0.025 nan 8.280 nan 0.000 0.549 61 K N 4.832 125.034 120.400 -0.330 0.000 2.231 61 K HA 0.461 4.781 4.320 -0.000 0.000 0.255 61 K C -0.126 176.138 176.600 -0.560 0.000 1.108 61 K CA 0.116 56.196 56.287 -0.345 0.000 0.997 61 K CB 0.601 33.001 32.500 -0.167 0.000 1.549 61 K HN 0.938 nan 8.250 nan 0.000 0.419 62 G N 0.694 109.042 108.800 -0.753 0.000 2.345 62 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.285 62 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.285 62 G C -1.046 173.622 174.900 -0.387 0.000 1.297 62 G CA -0.546 44.215 45.100 -0.564 0.000 0.875 62 G HN 0.371 nan 8.290 nan 0.000 0.506 63 Q N -0.481 119.298 119.800 -0.035 0.000 2.081 63 Q HA 0.262 4.602 4.340 -0.000 0.000 0.220 63 Q C -0.200 175.938 176.000 0.230 0.000 0.775 63 Q CA 0.109 55.988 55.803 0.126 0.000 0.983 63 Q CB 0.597 29.353 28.738 0.030 0.000 1.188 63 Q HN 0.542 nan 8.270 nan 0.000 0.458 64 E N 1.282 121.670 120.200 0.313 0.000 2.392 64 E HA 0.137 4.487 4.350 -0.000 0.000 0.259 64 E C -0.347 176.374 176.600 0.201 0.000 1.108 64 E CA -0.157 56.361 56.400 0.195 0.000 0.916 64 E CB 0.501 30.282 29.700 0.134 0.000 0.989 64 E HN 0.189 nan 8.360 nan 0.000 0.432 65 N N -0.053 118.677 118.700 0.052 0.000 2.371 65 N HA 0.153 4.892 4.740 -0.000 0.000 0.243 65 N C -0.866 174.601 175.510 -0.072 0.000 1.287 65 N CA -0.114 52.960 53.050 0.040 0.000 0.911 65 N CB 0.599 39.031 38.487 -0.091 0.000 1.142 65 N HN 0.085 nan 8.380 nan 0.000 0.451 66 V N 0.907 120.807 119.914 -0.023 0.000 2.487 66 V HA 0.295 4.414 4.120 -0.000 0.000 0.298 66 V C -0.401 175.767 176.094 0.122 0.000 1.028 66 V CA -0.849 61.426 62.300 -0.042 0.000 0.860 66 V CB 0.890 32.653 31.823 -0.100 0.000 0.991 66 V HN 0.546 nan 8.190 nan 0.000 0.427 67 W N 5.296 126.726 121.300 0.217 0.000 2.190 67 W HA 0.612 5.271 4.660 -0.000 0.000 0.330 67 W C 0.286 176.974 176.519 0.282 0.000 1.299 67 W CA -0.393 57.122 57.345 0.284 0.000 1.215 67 W CB 0.790 30.419 29.460 0.282 0.000 1.147 67 W HN 0.570 nan 8.180 nan 0.000 0.563 68 I N -0.752 120.196 120.570 0.629 0.000 3.145 68 I HA 0.682 4.852 4.170 -0.000 0.000 0.313 68 I C 0.935 177.431 176.117 0.631 0.000 1.122 68 I CA -1.269 60.351 61.300 0.533 0.000 0.987 68 I CB 1.676 39.945 38.000 0.448 0.000 1.236 68 I HN 0.544 nan 8.210 nan 0.000 0.453 69 G N 2.176 111.374 108.800 0.664 0.000 3.028 69 G HA2 0.126 4.085 3.960 -0.000 0.000 0.205 69 G HA3 0.126 4.085 3.960 -0.000 0.000 0.205 69 G C 0.059 175.400 174.900 0.734 0.000 1.182 69 G CA 0.122 45.659 45.100 0.728 0.000 0.860 69 G HN 0.404 nan 8.290 nan 0.000 0.507 70 L N 1.125 122.553 121.223 0.342 0.000 2.276 70 L HA 0.611 4.951 4.340 -0.000 0.000 0.286 70 L C 0.206 177.085 176.870 0.015 0.000 1.061 70 L CA -0.816 53.884 54.840 -0.235 0.000 0.807 70 L CB 0.899 42.400 42.059 -0.929 0.000 1.177 70 L HN 0.252 nan 8.230 nan 0.000 0.429 71 R N 2.846 123.366 120.500 0.032 0.000 2.668 71 R HA 0.313 4.653 4.340 -0.000 0.000 0.272 71 R C -1.591 174.717 176.300 0.014 0.000 1.019 71 R CA -0.676 55.358 56.100 -0.110 0.000 0.894 71 R CB 1.466 31.338 30.300 -0.712 0.000 1.228 71 R HN 0.539 nan 8.270 nan 0.000 0.460 72 D N 2.748 123.085 120.400 -0.105 0.000 2.564 72 D HA 0.149 4.789 4.640 -0.000 0.000 0.226 72 D C 0.954 177.044 176.300 -0.349 0.000 1.149 72 D CA -0.172 53.581 54.000 -0.413 0.000 0.994 72 D CB 0.828 41.126 40.800 -0.838 0.000 1.029 72 D HN 0.613 nan 8.370 nan 0.000 0.517 73 K N 1.579 121.822 120.400 -0.263 0.000 2.059 73 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 73 K C 1.112 177.534 176.600 -0.296 0.000 1.050 73 K CA 1.256 57.397 56.287 -0.244 0.000 0.927 73 K CB 0.259 32.682 32.500 -0.128 0.000 0.714 73 K HN 0.158 nan 8.250 nan 0.000 0.447 74 K N 0.251 120.493 120.400 -0.264 0.000 2.444 74 K HA 0.040 4.360 4.320 -0.000 0.000 0.193 74 K C -0.232 176.177 176.600 -0.319 0.000 1.024 74 K CA 0.215 56.352 56.287 -0.249 0.000 1.077 74 K CB 0.323 32.729 32.500 -0.156 0.000 0.833 74 K HN 0.152 nan 8.250 nan 0.000 0.517 75 K N 1.465 121.599 120.400 -0.444 0.000 3.069 75 K HA -0.159 4.160 4.320 -0.000 0.000 0.267 75 K C -0.313 176.192 176.600 -0.159 0.000 1.082 75 K CA 1.221 57.232 56.287 -0.460 0.000 0.782 75 K CB -1.368 30.665 32.500 -0.778 0.000 1.230 75 K HN 0.460 nan 8.250 nan 0.000 0.488 76 D N -0.316 119.995 120.400 -0.149 0.000 2.535 76 D HA 0.087 4.727 4.640 -0.000 0.000 0.229 76 D C 0.067 176.414 176.300 0.078 0.000 1.238 76 D CA -0.562 53.442 54.000 0.006 0.000 0.824 76 D CB -0.209 40.588 40.800 -0.005 0.000 1.045 76 D HN 0.258 nan 8.370 nan 0.000 0.500 77 F N 1.283 121.074 119.950 -0.265 0.000 2.999 77 F HA -0.228 4.299 4.527 -0.000 0.000 0.291 77 F C 0.115 175.566 175.800 -0.582 0.000 0.824 77 F CA 0.672 58.317 58.000 -0.591 0.000 1.255 77 F CB -2.319 36.544 39.000 -0.229 0.000 1.333 77 F HN 0.110 nan 8.300 nan 0.000 0.502 78 S N -1.102 114.337 115.700 -0.435 0.000 2.665 78 S HA 0.495 4.965 4.470 -0.000 0.000 0.230 78 S C -0.458 174.012 174.600 -0.217 0.000 1.326 78 S CA -0.662 57.430 58.200 -0.181 0.000 1.055 78 S CB -0.222 62.925 63.200 -0.088 0.000 1.178 78 S HN 0.290 nan 8.310 nan 0.000 0.489 79 W N 2.014 123.381 121.300 0.113 0.000 2.303 79 W HA 0.444 5.104 4.660 -0.000 0.000 0.318 79 W C 0.675 177.151 176.519 -0.071 0.000 1.362 79 W CA -0.425 56.938 57.345 0.031 0.000 1.234 79 W CB 0.215 29.742 29.460 0.110 0.000 1.248 79 W HN 0.491 nan 8.180 nan 0.000 0.546 80 E N 1.641 121.890 120.200 0.081 0.000 2.293 80 E HA 0.280 4.630 4.350 -0.000 0.000 0.270 80 E C -1.343 175.276 176.600 0.032 0.000 0.879 80 E CA -1.101 55.325 56.400 0.043 0.000 0.756 80 E CB 1.557 31.316 29.700 0.098 0.000 1.208 80 E HN 0.359 nan 8.360 nan 0.000 0.428 81 W N 1.504 122.938 121.300 0.225 0.000 2.272 81 W HA 0.085 4.745 4.660 -0.000 0.000 0.318 81 W C 1.730 178.349 176.519 0.167 0.000 1.255 81 W CA -0.262 57.208 57.345 0.207 0.000 1.200 81 W CB 1.043 30.621 29.460 0.197 0.000 1.170 81 W HN 0.656 nan 8.180 nan 0.000 0.549 82 T N -2.484 112.350 114.554 0.468 0.000 2.929 82 T HA -0.259 4.091 4.350 -0.000 0.000 0.271 82 T C 0.958 175.660 174.700 0.004 0.000 1.085 82 T CA 1.544 63.829 62.100 0.309 0.000 1.125 82 T CB -0.225 68.862 68.868 0.364 0.000 0.874 82 T HN 0.507 nan 8.240 nan 0.000 0.494 83 D N 0.930 121.249 120.400 -0.135 0.000 2.325 83 D HA 0.053 4.693 4.640 -0.000 0.000 0.234 83 D C 0.958 177.164 176.300 -0.157 0.000 1.122 83 D CA -0.355 53.298 54.000 -0.578 0.000 0.850 83 D CB -0.679 39.898 40.800 -0.372 0.000 0.921 83 D HN 0.427 nan 8.370 nan 0.000 0.513 84 R N -0.710 119.815 120.500 0.041 0.000 3.989 84 R HA -0.210 4.129 4.340 -0.000 0.000 0.335 84 R C 0.171 176.566 176.300 0.159 0.000 1.223 84 R CA 1.025 57.195 56.100 0.117 0.000 0.962 84 R CB -2.387 27.948 30.300 0.059 0.000 1.393 84 R HN 0.527 nan 8.270 nan 0.000 0.554 85 S N -1.154 114.665 115.700 0.199 0.000 2.600 85 S HA 0.304 4.774 4.470 -0.000 0.000 0.265 85 S C 0.800 175.642 174.600 0.402 0.000 1.325 85 S CA -0.903 57.413 58.200 0.192 0.000 1.002 85 S CB 1.522 64.804 63.200 0.137 0.000 0.921 85 S HN 0.279 nan 8.310 nan 0.000 0.554 86 C N 1.481 120.979 119.300 0.330 0.000 2.604 86 C HA 0.418 4.878 4.460 -0.000 0.000 0.396 86 C C 1.197 176.605 174.990 0.697 0.000 1.282 86 C CA -0.296 58.970 59.018 0.414 0.000 2.292 86 C CB 0.138 28.028 27.740 0.250 0.000 2.633 86 C HN 0.913 nan 8.230 nan 0.000 0.620 87 T N 2.851 117.747 114.554 0.569 0.000 3.579 87 T HA 0.105 4.455 4.350 -0.000 0.000 0.328 87 T C 0.408 175.399 174.700 0.486 0.000 1.481 87 T CA 0.053 62.504 62.100 0.585 0.000 1.144 87 T CB -0.548 68.520 68.868 0.333 0.000 1.205 87 T HN 0.807 nan 8.240 nan 0.000 0.812 88 D N 0.593 121.332 120.400 0.564 0.000 2.463 88 D HA 0.103 4.743 4.640 -0.000 0.000 0.224 88 D C -0.160 176.435 176.300 0.492 0.000 1.174 88 D CA -0.489 53.769 54.000 0.431 0.000 0.829 88 D CB -0.020 40.990 40.800 0.351 0.000 0.993 88 D HN 0.483 nan 8.370 nan 0.000 0.497 89 Y N 0.016 120.540 120.300 0.374 0.000 2.409 89 Y HA 0.452 5.002 4.550 -0.000 0.000 0.321 89 Y C -2.488 173.567 175.900 0.258 0.000 1.209 89 Y CA -1.120 57.146 58.100 0.276 0.000 1.086 89 Y CB 0.891 39.535 38.460 0.306 0.000 1.320 89 Y HN -0.075 nan 8.280 nan 0.000 0.440 90 L N 5.040 125.810 121.223 -0.755 0.000 2.455 90 L HA 0.617 4.957 4.340 -0.000 0.000 0.264 90 L C -0.573 175.398 176.870 -1.499 0.000 0.968 90 L CA -0.846 53.372 54.840 -1.036 0.000 0.827 90 L CB 2.621 44.453 42.059 -0.377 0.000 1.317 90 L HN 0.729 nan 8.230 nan 0.000 0.407 91 T N 1.046 114.260 114.554 -2.233 0.000 3.658 91 T HA 0.317 4.667 4.350 -0.000 0.000 0.245 91 T C -0.848 173.101 174.700 -1.252 0.000 1.292 91 T CA -0.292 60.921 62.100 -1.479 0.000 1.598 91 T CB -0.166 67.970 68.868 -1.221 0.000 0.861 91 T HN 0.378 nan 8.240 nan 0.000 0.663 92 W N 2.063 122.982 121.300 -0.634 0.000 2.137 92 W HA 0.357 5.017 4.660 -0.000 0.000 0.344 92 W C 0.948 177.330 176.519 -0.228 0.000 1.286 92 W CA -0.374 56.781 57.345 -0.316 0.000 1.240 92 W CB 0.360 29.686 29.460 -0.222 0.000 1.141 92 W HN 0.395 nan 8.180 nan 0.000 0.579 93 D N 1.558 122.058 120.400 0.167 0.000 2.398 93 D HA 0.040 4.680 4.640 -0.000 0.000 0.247 93 D C -0.408 175.923 176.300 0.051 0.000 1.227 93 D CA -0.397 53.642 54.000 0.065 0.000 0.980 93 D CB 0.659 41.503 40.800 0.073 0.000 1.106 93 D HN 0.200 nan 8.370 nan 0.000 0.493 94 K N 1.064 121.468 120.400 0.007 0.000 2.472 94 K HA -0.061 4.259 4.320 -0.000 0.000 0.280 94 K C -0.106 176.484 176.600 -0.017 0.000 1.028 94 K CA 0.539 56.819 56.287 -0.012 0.000 1.045 94 K CB -0.321 32.166 32.500 -0.022 0.000 0.902 94 K HN 0.573 nan 8.250 nan 0.000 0.478 95 N N 1.943 120.623 118.700 -0.034 0.000 2.829 95 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 95 N C -1.110 174.361 175.510 -0.064 0.000 1.090 95 N CA 0.396 53.416 53.050 -0.050 0.000 0.781 95 N CB -0.399 38.061 38.487 -0.044 0.000 1.124 95 N HN 0.601 nan 8.380 nan 0.000 0.559 96 Q N -0.268 119.490 119.800 -0.071 0.000 2.433 96 Q HA 0.525 4.865 4.340 -0.000 0.000 0.279 96 Q C -2.582 173.146 176.000 -0.453 0.000 1.105 96 Q CA -1.501 54.218 55.803 -0.140 0.000 0.815 96 Q CB 1.853 30.625 28.738 0.056 0.000 1.403 96 Q HN -0.007 nan 8.270 nan 0.000 0.435 97 P HA 0.151 nan 4.420 nan 0.000 0.284 97 P C -0.477 176.733 177.300 -0.149 0.000 1.253 97 P CA -0.136 62.548 63.100 -0.693 0.000 0.800 97 P CB 0.911 31.826 31.700 -1.308 0.000 0.961 98 D N -0.812 119.604 120.400 0.026 0.000 2.500 98 D HA -0.012 4.628 4.640 -0.000 0.000 0.217 98 D C 0.310 176.760 176.300 0.250 0.000 1.159 98 D CA -0.417 53.660 54.000 0.129 0.000 0.828 98 D CB -1.227 39.623 40.800 0.084 0.000 1.039 98 D HN 0.548 nan 8.370 nan 0.000 0.512 99 H N 0.184 119.279 119.070 0.041 0.000 2.557 99 H HA -0.271 4.285 4.556 -0.000 0.000 0.319 99 H C -0.677 174.604 175.328 -0.078 0.000 1.102 99 H CA 0.065 55.985 56.048 -0.214 0.000 1.126 99 H CB -1.872 27.697 29.762 -0.323 0.000 1.498 99 H HN 0.418 nan 8.280 nan 0.000 0.411 100 Y N 1.608 121.899 120.300 -0.014 0.000 2.887 100 Y HA -0.219 4.330 4.550 -0.000 0.000 0.350 100 Y C 1.260 177.133 175.900 -0.045 0.000 1.294 100 Y CA 1.037 59.128 58.100 -0.015 0.000 1.622 100 Y CB 0.180 38.635 38.460 -0.008 0.000 1.201 100 Y HN 0.524 nan 8.280 nan 0.000 0.546 101 Q N 3.776 123.344 119.800 -0.386 0.000 2.468 101 Q HA -0.509 3.831 4.340 -0.000 0.000 0.256 101 Q C 0.331 176.224 176.000 -0.178 0.000 0.984 101 Q CA 0.923 56.513 55.803 -0.356 0.000 1.110 101 Q CB -1.190 27.226 28.738 -0.537 0.000 1.527 101 Q HN 0.953 nan 8.270 nan 0.000 0.535 102 N N -0.819 117.800 118.700 -0.135 0.000 2.714 102 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 102 N C -0.204 175.224 175.510 -0.136 0.000 1.117 102 N CA 1.919 54.899 53.050 -0.116 0.000 0.719 102 N CB -0.368 38.122 38.487 0.005 0.000 1.081 102 N HN 0.525 nan 8.380 nan 0.000 0.557 103 K N 0.060 120.298 120.400 -0.269 0.000 2.483 103 K HA 0.208 4.528 4.320 -0.000 0.000 0.206 103 K C -0.549 175.885 176.600 -0.277 0.000 1.086 103 K CA 0.076 56.282 56.287 -0.135 0.000 1.052 103 K CB 0.783 33.260 32.500 -0.039 0.000 0.904 103 K HN 0.208 nan 8.250 nan 0.000 0.557 104 E N 0.193 119.982 120.200 -0.684 0.000 2.155 104 E HA 0.267 4.616 4.350 -0.000 0.000 0.264 104 E C -0.785 175.285 176.600 -0.884 0.000 0.886 104 E CA -0.354 55.778 56.400 -0.447 0.000 0.752 104 E CB 0.822 30.470 29.700 -0.087 0.000 1.133 104 E HN 0.075 nan 8.360 nan 0.000 0.414 105 F N 0.197 120.117 119.950 -0.050 0.000 2.899 105 F HA 0.240 4.767 4.527 -0.000 0.000 0.337 105 F C 0.120 175.885 175.800 -0.057 0.000 1.129 105 F CA -0.351 57.582 58.000 -0.111 0.000 1.128 105 F CB 0.864 39.647 39.000 -0.361 0.000 1.154 105 F HN 0.305 nan 8.300 nan 0.000 0.531 106 c N 1.437 120.064 118.600 0.045 0.000 2.417 106 c HA 0.759 5.328 4.570 -0.000 0.000 0.324 106 c C 0.311 174.545 174.090 0.240 0.000 1.240 106 c CA -1.095 55.078 56.329 -0.260 0.000 1.632 106 c CB 1.408 43.428 42.510 -0.816 0.000 2.241 106 c HN -0.022 nan 8.230 nan 0.000 0.499 107 V N 3.934 123.980 119.914 0.220 0.000 2.481 107 V HA 0.497 4.617 4.120 -0.000 0.000 0.286 107 V C 0.098 176.477 176.094 0.475 0.000 1.042 107 V CA -0.187 62.283 62.300 0.283 0.000 0.928 107 V CB 1.356 33.121 31.823 -0.097 0.000 0.986 107 V HN 0.988 nan 8.190 nan 0.000 0.462 108 E N 4.634 125.026 120.200 0.320 0.000 2.369 108 E HA 0.662 5.012 4.350 -0.000 0.000 0.270 108 E C -1.497 175.164 176.600 0.103 0.000 0.909 108 E CA -1.046 55.480 56.400 0.210 0.000 0.775 108 E CB 2.186 31.837 29.700 -0.080 0.000 1.270 108 E HN 0.460 nan 8.360 nan 0.000 0.445 109 L N 1.905 123.200 121.223 0.119 0.000 2.290 109 L HA 0.275 4.615 4.340 -0.000 0.000 0.284 109 L C -0.318 176.665 176.870 0.188 0.000 1.078 109 L CA -1.105 53.853 54.840 0.196 0.000 0.815 109 L CB 1.334 43.554 42.059 0.268 0.000 1.162 109 L HN 0.412 nan 8.230 nan 0.000 0.435 110 V N 2.802 122.790 119.914 0.122 0.000 2.455 110 V HA -0.018 4.102 4.120 -0.000 0.000 0.273 110 V C 1.241 177.225 176.094 -0.183 0.000 1.045 110 V CA 0.251 62.553 62.300 0.003 0.000 0.976 110 V CB 1.241 33.066 31.823 0.003 0.000 0.993 110 V HN 0.973 nan 8.190 nan 0.000 0.475 111 S N 4.195 119.719 115.700 -0.294 0.000 2.383 111 S HA -0.099 4.371 4.470 -0.000 0.000 0.229 111 S C 1.668 175.968 174.600 -0.500 0.000 1.030 111 S CA 1.484 59.248 58.200 -0.727 0.000 1.002 111 S CB -0.212 62.805 63.200 -0.305 0.000 0.829 111 S HN 0.690 nan 8.310 nan 0.000 0.467 112 L N 1.018 122.090 121.223 -0.252 0.000 2.275 112 L HA -0.031 4.309 4.340 -0.000 0.000 0.215 112 L C 2.230 179.010 176.870 -0.151 0.000 1.119 112 L CA 1.489 56.228 54.840 -0.168 0.000 0.790 112 L CB -0.675 41.323 42.059 -0.102 0.000 0.919 112 L HN 0.493 nan 8.230 nan 0.000 0.443 113 T N -3.871 110.588 114.554 -0.158 0.000 3.163 113 T HA 0.274 4.624 4.350 -0.000 0.000 0.252 113 T C 1.284 175.923 174.700 -0.102 0.000 1.056 113 T CA 0.283 62.326 62.100 -0.096 0.000 0.947 113 T CB 0.396 69.235 68.868 -0.048 0.000 1.016 113 T HN 0.413 nan 8.240 nan 0.000 0.554 114 G N 1.361 110.036 108.800 -0.208 0.000 2.160 114 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.251 114 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.251 114 G C 0.357 175.250 174.900 -0.012 0.000 1.008 114 G CA -0.000 45.014 45.100 -0.143 0.000 0.724 114 G HN 0.710 nan 8.290 nan 0.000 0.514 115 Y N -2.896 117.426 120.300 0.037 0.000 4.490 115 Y HA -0.330 4.220 4.550 -0.000 0.000 0.233 115 Y C 2.021 177.967 175.900 0.077 0.000 1.101 115 Y CA 1.468 59.601 58.100 0.054 0.000 2.010 115 Y CB -1.498 36.992 38.460 0.050 0.000 1.622 115 Y HN 0.536 nan 8.280 nan 0.000 0.675 116 R N -0.068 120.516 120.500 0.139 0.000 2.128 116 R HA 0.229 4.569 4.340 -0.000 0.000 0.211 116 R C 0.482 176.805 176.300 0.038 0.000 1.067 116 R CA 0.547 56.707 56.100 0.099 0.000 1.010 116 R CB 0.275 30.610 30.300 0.060 0.000 0.922 116 R HN 0.188 nan 8.270 nan 0.000 0.457 117 L N 0.749 121.986 121.223 0.023 0.000 2.344 117 L HA 0.331 4.671 4.340 -0.000 0.000 0.272 117 L C -0.565 176.394 176.870 0.149 0.000 1.035 117 L CA -0.949 53.855 54.840 -0.060 0.000 0.807 117 L CB 0.829 42.859 42.059 -0.048 0.000 1.237 117 L HN -0.045 nan 8.230 nan 0.000 0.442 118 W N 0.940 122.141 121.300 -0.165 0.000 2.516 118 W HA 0.465 5.125 4.660 -0.000 0.000 0.343 118 W C -0.155 176.419 176.519 0.091 0.000 1.094 118 W CA -1.055 56.190 57.345 -0.167 0.000 1.250 118 W CB 0.699 29.811 29.460 -0.580 0.000 1.308 118 W HN 0.378 nan 8.180 nan 0.000 0.588 119 N N 1.314 120.249 118.700 0.391 0.000 2.336 119 N HA 0.151 4.891 4.740 -0.000 0.000 0.290 119 N C -1.517 174.215 175.510 0.369 0.000 1.058 119 N CA -0.465 52.801 53.050 0.361 0.000 0.865 119 N CB 1.280 39.874 38.487 0.179 0.000 1.581 119 N HN 0.305 nan 8.380 nan 0.000 0.480 120 D N 1.262 121.869 120.400 0.344 0.000 2.351 120 D HA 0.259 4.899 4.640 -0.000 0.000 0.251 120 D C -0.375 176.072 176.300 0.245 0.000 1.137 120 D CA 0.110 54.297 54.000 0.312 0.000 0.879 120 D CB 1.327 42.310 40.800 0.305 0.000 1.181 120 D HN 0.470 nan 8.370 nan 0.000 0.448 121 Q N 1.273 121.257 119.800 0.306 0.000 2.484 121 Q HA 0.427 4.767 4.340 -0.000 0.000 0.285 121 Q C -1.366 174.825 176.000 0.317 0.000 1.097 121 Q CA -1.118 54.864 55.803 0.298 0.000 0.802 121 Q CB 1.968 30.895 28.738 0.316 0.000 1.444 121 Q HN 0.334 nan 8.270 nan 0.000 0.429 122 V N 2.914 122.989 119.914 0.268 0.000 2.493 122 V HA -0.084 4.036 4.120 -0.000 0.000 0.292 122 V C 1.020 177.330 176.094 0.361 0.000 1.016 122 V CA 0.260 62.697 62.300 0.228 0.000 1.097 122 V CB 0.245 32.183 31.823 0.190 0.000 0.947 122 V HN 1.032 nan 8.190 nan 0.000 0.479 123 c N 3.453 122.177 118.600 0.207 0.000 2.409 123 c HA -0.075 4.495 4.570 -0.000 0.000 0.284 123 c C 2.077 176.290 174.090 0.204 0.000 1.354 123 c CA 0.253 56.633 56.329 0.086 0.000 1.787 123 c CB -0.985 41.502 42.510 -0.039 0.000 1.900 123 c HN 0.888 nan 8.230 nan 0.000 0.520 124 E N 1.212 121.550 120.200 0.230 0.000 2.502 124 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 124 E C 0.741 177.512 176.600 0.285 0.000 1.062 124 E CA 0.184 56.712 56.400 0.214 0.000 0.867 124 E CB -0.105 29.681 29.700 0.144 0.000 0.888 124 E HN 0.552 nan 8.360 nan 0.000 0.510 125 S N 1.655 117.611 115.700 0.428 0.000 2.592 125 S HA 0.193 4.663 4.470 -0.000 0.000 0.271 125 S C 0.433 175.302 174.600 0.449 0.000 1.326 125 S CA -0.374 58.045 58.200 0.365 0.000 1.024 125 S CB 1.110 64.480 63.200 0.283 0.000 0.921 125 S HN -0.042 nan 8.310 nan 0.000 0.527 126 K N 2.791 123.338 120.400 0.244 0.000 2.253 126 K HA 0.487 4.807 4.320 -0.000 0.000 0.277 126 K C -1.048 175.594 176.600 0.070 0.000 1.053 126 K CA -0.449 55.974 56.287 0.228 0.000 0.892 126 K CB 0.964 33.557 32.500 0.154 0.000 1.102 126 K HN 0.493 nan 8.250 nan 0.000 0.469 127 D N 0.228 120.638 120.400 0.017 0.000 2.531 127 D HA 0.500 5.140 4.640 -0.000 0.000 0.244 127 D C -0.490 175.848 176.300 0.063 0.000 1.090 127 D CA -0.536 53.318 54.000 -0.244 0.000 0.989 127 D CB 1.565 41.719 40.800 -1.076 0.000 1.433 127 D HN 0.492 nan 8.370 nan 0.000 0.492 128 A N -0.146 122.690 122.820 0.026 0.000 2.259 128 A HA 0.724 5.044 4.320 -0.000 0.000 0.278 128 A C -0.792 176.942 177.584 0.250 0.000 1.107 128 A CA -0.120 51.976 52.037 0.099 0.000 0.828 128 A CB 0.091 18.974 19.000 -0.195 0.000 1.111 128 A HN 0.479 nan 8.150 nan 0.000 0.498 129 F N -2.421 117.543 119.950 0.023 0.000 2.645 129 F HA 0.643 5.170 4.527 -0.000 0.000 0.310 129 F C -1.259 174.617 175.800 0.127 0.000 1.102 129 F CA -1.362 56.716 58.000 0.130 0.000 0.952 129 F CB 1.415 40.532 39.000 0.194 0.000 1.326 129 F HN 0.441 nan 8.300 nan 0.000 0.456 130 L N 3.188 124.568 121.223 0.261 0.000 2.294 130 L HA 0.532 4.872 4.340 -0.000 0.000 0.283 130 L C -0.973 176.077 176.870 0.301 0.000 1.015 130 L CA -0.409 54.546 54.840 0.191 0.000 0.831 130 L CB 0.779 42.975 42.059 0.229 0.000 1.217 130 L HN 0.919 nan 8.230 nan 0.000 0.420 131 c N 3.208 121.982 118.600 0.290 0.000 2.382 131 c HA 0.447 5.016 4.570 -0.000 0.000 0.363 131 c C 0.216 174.451 174.090 0.241 0.000 1.213 131 c CA -0.388 56.137 56.329 0.326 0.000 2.363 131 c CB 1.435 44.206 42.510 0.434 0.000 2.397 131 c HN 0.750 nan 8.230 nan 0.000 0.573 132 Q N 0.935 120.842 119.800 0.179 0.000 2.285 132 Q HA 0.634 4.974 4.340 -0.000 0.000 0.269 132 Q C -1.702 174.316 176.000 0.031 0.000 1.030 132 Q CA -0.249 55.486 55.803 -0.113 0.000 0.788 132 Q CB 1.557 30.127 28.738 -0.280 0.000 1.266 132 Q HN 0.895 nan 8.270 nan 0.000 0.438 133 c N 2.544 121.154 118.600 0.017 0.000 2.994 133 c HA 0.600 5.170 4.570 -0.000 0.000 0.304 133 c C -1.105 172.919 174.090 -0.109 0.000 1.273 133 c CA -0.897 55.371 56.329 -0.101 0.000 1.537 133 c CB 2.185 44.477 42.510 -0.363 0.000 2.001 133 c HN 0.835 nan 8.230 nan 0.000 0.471 134 K N 1.046 121.329 120.400 -0.195 0.000 2.265 134 K HA 0.662 4.982 4.320 -0.000 0.000 0.267 134 K C -1.136 175.323 176.600 -0.235 0.000 0.994 134 K CA 0.026 56.249 56.287 -0.107 0.000 0.860 134 K CB 0.975 33.423 32.500 -0.088 0.000 1.099 134 K HN 0.405 nan 8.250 nan 0.000 0.448 135 F N 0.000 119.850 119.950 -0.166 0.000 2.286 135 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 135 F CA 0.000 57.897 58.000 -0.171 0.000 1.383 135 F CB 0.000 38.861 39.000 -0.231 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574