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 1kh8_1_A DATA FIRST_RESID 0 DATA SEQUENCE MKETAAAKFE RQHMDSSTSA ASSSNYcNQM MKSRNLTKDR cKPVNTFVHE DATA SEQUENCE SLADVQAVcS QKNVAcKNGQ TNcYQSYSTM SITDcRETGS SKYPNcAYKT DATA SEQUENCE TQANKHIIVA cEGNGYVPVH FDASV 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.306 176.300 0.010 0.000 1.140 0 M CA 0.000 55.305 55.300 0.008 0.000 0.988 0 M CB 0.000 32.605 32.600 0.008 0.000 1.302 1 K N 1.875 122.282 120.400 0.010 0.000 2.436 1 K HA 0.123 4.443 4.320 0.000 0.000 0.275 1 K C -0.358 176.250 176.600 0.013 0.000 0.999 1 K CA 0.210 56.504 56.287 0.012 0.000 0.980 1 K CB 0.795 33.302 32.500 0.011 0.000 0.919 1 K HN 0.699 nan 8.250 nan 0.000 0.484 2 E N 3.428 123.637 120.200 0.015 0.000 2.089 2 E HA 0.042 4.392 4.350 0.000 0.000 0.284 2 E C -0.553 176.059 176.600 0.019 0.000 1.023 2 E CA -0.658 55.752 56.400 0.017 0.000 0.819 2 E CB 0.663 30.373 29.700 0.016 0.000 1.076 2 E HN 0.688 nan 8.360 nan 0.000 0.396 3 T N 1.171 115.737 114.554 0.021 0.000 2.813 3 T HA 0.252 4.602 4.350 0.000 0.000 0.297 3 T C 1.310 176.024 174.700 0.024 0.000 1.036 3 T CA -0.080 62.032 62.100 0.019 0.000 1.044 3 T CB 1.528 70.406 68.868 0.018 0.000 0.993 3 T HN 0.447 nan 8.240 nan 0.000 0.535 4 A N 1.138 123.965 122.820 0.012 0.000 1.972 4 A HA 0.189 4.509 4.320 0.000 0.000 0.219 4 A C 2.649 180.256 177.584 0.038 0.000 1.169 4 A CA 1.735 53.773 52.037 0.002 0.000 0.635 4 A CB -1.521 17.454 19.000 -0.042 0.000 0.810 4 A HN 1.231 nan 8.150 nan 0.000 0.446 5 A N -0.040 122.799 122.820 0.033 0.000 1.877 5 A HA 0.151 4.471 4.320 0.000 0.000 0.216 5 A C 2.518 180.173 177.584 0.120 0.000 1.186 5 A CA 2.117 54.191 52.037 0.062 0.000 0.620 5 A CB -1.044 17.974 19.000 0.029 0.000 0.822 5 A HN 1.050 nan 8.150 nan 0.000 0.443 6 A N -0.352 122.515 122.820 0.078 0.000 1.902 6 A HA -0.155 4.165 4.320 0.000 0.000 0.217 6 A C 2.138 179.765 177.584 0.071 0.000 1.181 6 A CA 1.982 54.061 52.037 0.070 0.000 0.623 6 A CB -0.449 18.576 19.000 0.042 0.000 0.818 6 A HN 0.561 nan 8.150 nan 0.000 0.443 7 K N -1.491 118.949 120.400 0.067 0.000 2.057 7 K HA -0.163 4.157 4.320 0.000 0.000 0.207 7 K C 1.790 178.422 176.600 0.052 0.000 1.049 7 K CA 1.621 57.933 56.287 0.042 0.000 0.931 7 K CB -0.331 32.194 32.500 0.041 0.000 0.714 7 K HN 0.408 nan 8.250 nan 0.000 0.440 8 F N 2.217 122.171 119.950 0.008 0.000 2.134 8 F HA -0.162 4.365 4.527 0.000 0.000 0.299 8 F C 1.811 177.656 175.800 0.075 0.000 1.097 8 F CA 1.733 59.784 58.000 0.085 0.000 1.264 8 F CB 0.018 39.068 39.000 0.083 0.000 1.001 8 F HN 0.130 nan 8.300 nan 0.000 0.479 9 E N -0.133 120.167 120.200 0.168 0.000 2.077 9 E HA -0.256 4.094 4.350 0.000 0.000 0.193 9 E C 2.304 178.883 176.600 -0.034 0.000 0.989 9 E CA 1.170 57.619 56.400 0.082 0.000 0.800 9 E CB -0.291 29.487 29.700 0.129 0.000 0.746 9 E HN 0.406 nan 8.360 nan 0.000 0.452 10 R N 1.060 121.533 120.500 -0.046 0.000 2.075 10 R HA -0.160 4.180 4.340 0.000 0.000 0.232 10 R C 2.107 178.328 176.300 -0.133 0.000 1.126 10 R CA 1.554 57.618 56.100 -0.059 0.000 0.963 10 R CB 0.077 30.350 30.300 -0.046 0.000 0.858 10 R HN 0.181 nan 8.270 nan 0.000 0.435 11 Q N -1.446 118.151 119.800 -0.337 0.000 2.269 11 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 11 Q C 0.818 176.168 176.000 -1.083 0.000 0.946 11 Q CA 0.791 56.184 55.803 -0.683 0.000 0.877 11 Q CB 0.482 28.671 28.738 -0.914 0.000 0.963 11 Q HN 0.603 nan 8.270 nan 0.000 0.472 12 H N -1.899 116.857 119.070 -0.522 0.000 3.360 12 H HA 0.262 4.818 4.556 -0.000 0.000 0.262 12 H C 0.037 175.202 175.328 -0.271 0.000 1.149 12 H CA -0.024 55.643 56.048 -0.635 0.000 1.181 12 H CB 0.922 30.095 29.762 -0.982 0.000 1.564 12 H HN 0.083 nan 8.280 nan 0.000 0.565 13 M N 1.454 121.044 119.600 -0.017 0.000 2.180 13 M HA 0.216 4.696 4.480 0.000 0.000 0.350 13 M C -0.425 175.939 176.300 0.107 0.000 1.125 13 M CA -0.207 55.134 55.300 0.069 0.000 1.031 13 M CB 1.681 34.333 32.600 0.086 0.000 1.623 13 M HN -0.034 nan 8.290 nan 0.000 0.451 14 D N 1.474 121.923 120.400 0.082 0.000 2.735 14 D HA 0.165 4.805 4.640 0.000 0.000 0.291 14 D C 0.647 177.037 176.300 0.150 0.000 1.205 14 D CA -0.024 54.028 54.000 0.087 0.000 0.777 14 D CB 0.664 41.510 40.800 0.077 0.000 1.234 14 D HN 0.555 nan 8.370 nan 0.000 0.520 15 S N -0.919 114.848 115.700 0.113 0.000 2.603 15 S HA -0.047 4.423 4.470 0.000 0.000 0.229 15 S C 1.605 176.265 174.600 0.100 0.000 0.972 15 S CA 0.218 58.487 58.200 0.116 0.000 0.935 15 S CB 0.092 63.345 63.200 0.088 0.000 0.769 15 S HN 0.130 nan 8.310 nan 0.000 0.536 16 S N 1.743 117.499 115.700 0.093 0.000 2.453 16 S HA 0.043 4.513 4.470 0.000 0.000 0.231 16 S C 1.071 175.703 174.600 0.054 0.000 1.005 16 S CA 0.986 59.223 58.200 0.061 0.000 0.949 16 S CB -0.230 62.996 63.200 0.043 0.000 0.774 16 S HN 0.923 nan 8.310 nan 0.000 0.510 17 T N -1.195 113.410 114.554 0.085 0.000 2.907 17 T HA 0.492 4.842 4.350 0.000 0.000 0.292 17 T C 0.817 175.463 174.700 -0.091 0.000 1.043 17 T CA -0.274 61.814 62.100 -0.020 0.000 1.003 17 T CB 1.919 70.743 68.868 -0.074 0.000 1.084 17 T HN -0.012 nan 8.240 nan 0.000 0.483 18 S N 0.432 116.024 115.700 -0.178 0.000 2.501 18 S HA 0.568 5.038 4.470 0.000 0.000 0.220 18 S C 0.789 175.154 174.600 -0.392 0.000 0.997 18 S CA 0.103 58.200 58.200 -0.171 0.000 0.919 18 S CB -0.371 62.769 63.200 -0.101 0.000 0.778 18 S HN 1.576 nan 8.310 nan 0.000 0.523 19 A N 0.152 122.567 122.820 -0.675 0.000 2.567 19 A HA 0.742 5.062 4.320 0.000 0.000 0.291 19 A C -0.577 176.536 177.584 -0.786 0.000 1.048 19 A CA -0.550 51.010 52.037 -0.795 0.000 0.661 19 A CB -0.018 18.776 19.000 -0.343 0.000 1.288 19 A HN 1.103 nan 8.150 nan 0.000 0.424 20 A N 0.824 123.224 122.820 -0.701 0.000 2.566 20 A HA 0.441 4.761 4.320 0.000 0.000 0.245 20 A C 1.451 178.808 177.584 -0.378 0.000 1.056 20 A CA 0.680 52.257 52.037 -0.768 0.000 0.757 20 A CB -0.383 18.308 19.000 -0.515 0.000 0.979 20 A HN 2.100 nan 8.150 nan 0.000 0.508 21 S N 1.846 117.399 115.700 -0.245 0.000 2.387 21 S HA 0.099 4.569 4.470 0.000 0.000 0.226 21 S C 0.909 175.487 174.600 -0.037 0.000 1.026 21 S CA 0.889 59.035 58.200 -0.090 0.000 0.972 21 S CB -0.547 62.649 63.200 -0.008 0.000 0.814 21 S HN 1.904 nan 8.310 nan 0.000 0.477 22 S N 0.282 115.990 115.700 0.013 0.000 2.727 22 S HA 0.510 4.980 4.470 0.000 0.000 0.278 22 S C 0.623 175.265 174.600 0.071 0.000 1.186 22 S CA -0.085 58.135 58.200 0.033 0.000 0.836 22 S CB 0.852 64.076 63.200 0.040 0.000 1.186 22 S HN 0.459 nan 8.310 nan 0.000 0.499 23 S N 0.090 115.827 115.700 0.062 0.000 2.515 23 S HA -0.020 4.450 4.470 0.000 0.000 0.231 23 S C 1.044 175.705 174.600 0.102 0.000 0.987 23 S CA 1.315 59.562 58.200 0.078 0.000 0.936 23 S CB -0.836 62.397 63.200 0.055 0.000 0.766 23 S HN 0.709 nan 8.310 nan 0.000 0.528 24 N N 0.058 118.815 118.700 0.096 0.000 2.336 24 N HA 0.086 4.826 4.740 0.000 0.000 0.189 24 N C 1.002 176.565 175.510 0.089 0.000 1.113 24 N CA -0.092 53.007 53.050 0.082 0.000 0.858 24 N CB -0.497 38.019 38.487 0.049 0.000 0.970 24 N HN 0.492 nan 8.380 nan 0.000 0.471 25 Y N 0.538 120.834 120.300 -0.006 0.000 2.040 25 Y HA -0.407 4.143 4.550 -0.000 0.000 0.275 25 Y C 2.178 178.045 175.900 -0.056 0.000 1.171 25 Y CA 2.032 60.109 58.100 -0.038 0.000 1.123 25 Y CB -0.778 37.665 38.460 -0.029 0.000 0.963 25 Y HN 0.174 nan 8.280 nan 0.000 0.493 26 c N 0.896 119.512 118.600 0.027 0.000 2.413 26 c HA -0.220 4.350 4.570 0.000 0.000 0.276 26 c C 2.550 176.557 174.090 -0.139 0.000 1.248 26 c CA 1.360 57.636 56.329 -0.088 0.000 1.742 26 c CB -1.456 41.117 42.510 0.105 0.000 2.017 26 c HN 0.660 nan 8.230 nan 0.000 0.481 27 N N 0.697 119.409 118.700 0.021 0.000 2.104 27 N HA -0.158 4.582 4.740 0.000 0.000 0.190 27 N C 1.796 177.281 175.510 -0.043 0.000 1.024 27 N CA 1.429 54.526 53.050 0.079 0.000 0.853 27 N CB -0.525 38.018 38.487 0.094 0.000 1.008 27 N HN 0.692 nan 8.380 nan 0.000 0.424 28 Q N -0.319 119.404 119.800 -0.128 0.000 2.049 28 Q HA 0.051 4.391 4.340 0.000 0.000 0.198 28 Q C 1.980 177.819 176.000 -0.268 0.000 0.971 28 Q CA 0.835 56.536 55.803 -0.170 0.000 0.833 28 Q CB -0.047 28.588 28.738 -0.171 0.000 0.896 28 Q HN 0.283 nan 8.270 nan 0.000 0.434 29 M N 0.004 119.313 119.600 -0.485 0.000 2.132 29 M HA -0.092 4.388 4.480 0.000 0.000 0.263 29 M C 2.104 178.219 176.300 -0.310 0.000 1.065 29 M CA 1.291 56.226 55.300 -0.608 0.000 1.122 29 M CB -0.688 31.137 32.600 -1.292 0.000 1.365 29 M HN 0.282 nan 8.290 nan 0.000 0.411 30 M N -0.053 119.407 119.600 -0.233 0.000 2.149 30 M HA -0.180 4.300 4.480 0.000 0.000 0.261 30 M C 2.034 178.293 176.300 -0.068 0.000 1.064 30 M CA 1.415 56.623 55.300 -0.154 0.000 1.102 30 M CB -1.249 31.090 32.600 -0.436 0.000 1.369 30 M HN 0.195 nan 8.290 nan 0.000 0.408 31 K N 0.575 120.937 120.400 -0.063 0.000 2.044 31 K HA -0.050 4.270 4.320 0.000 0.000 0.204 31 K C 2.002 178.576 176.600 -0.043 0.000 1.049 31 K CA 1.806 58.079 56.287 -0.023 0.000 0.945 31 K CB -0.276 32.215 32.500 -0.015 0.000 0.724 31 K HN 0.399 nan 8.250 nan 0.000 0.440 32 S N 0.533 116.183 115.700 -0.084 0.000 2.442 32 S HA -0.029 4.441 4.470 0.000 0.000 0.236 32 S C 1.501 176.062 174.600 -0.065 0.000 1.007 32 S CA 0.488 58.639 58.200 -0.081 0.000 0.965 32 S CB -0.082 63.047 63.200 -0.118 0.000 0.773 32 S HN 0.170 nan 8.310 nan 0.000 0.504 33 R N 1.219 121.684 120.500 -0.059 0.000 2.388 33 R HA 0.290 4.630 4.340 0.000 0.000 0.247 33 R C -0.204 176.083 176.300 -0.021 0.000 0.931 33 R CA 0.029 56.112 56.100 -0.029 0.000 1.082 33 R CB -1.108 29.204 30.300 0.020 0.000 1.135 33 R HN 0.410 nan 8.270 nan 0.000 0.525 34 N N -0.097 118.594 118.700 -0.014 0.000 2.747 34 N HA -0.150 4.590 4.740 0.000 0.000 0.249 34 N C -0.184 175.330 175.510 0.007 0.000 1.107 34 N CA 0.418 53.469 53.050 0.001 0.000 0.707 34 N CB -1.129 37.357 38.487 -0.001 0.000 1.054 34 N HN 0.083 nan 8.380 nan 0.000 0.555 35 L N -0.410 120.815 121.223 0.003 0.000 2.611 35 L HA 0.238 4.578 4.340 0.000 0.000 0.229 35 L C 1.810 178.723 176.870 0.072 0.000 1.137 35 L CA 1.310 56.152 54.840 0.004 0.000 0.901 35 L CB -0.428 41.600 42.059 -0.052 0.000 1.098 35 L HN 0.449 nan 8.230 nan 0.000 0.456 36 T N -6.337 108.281 114.554 0.107 0.000 3.111 36 T HA 0.116 4.466 4.350 0.000 0.000 0.284 36 T C 1.509 176.344 174.700 0.225 0.000 0.983 36 T CA -0.248 61.967 62.100 0.192 0.000 0.900 36 T CB 0.382 69.371 68.868 0.201 0.000 1.132 36 T HN 0.058 nan 8.240 nan 0.000 0.531 37 K N 1.596 122.089 120.400 0.154 0.000 2.005 37 K HA -0.028 4.292 4.320 0.000 0.000 0.206 37 K C 1.035 177.762 176.600 0.210 0.000 1.044 37 K CA 1.528 57.912 56.287 0.161 0.000 0.942 37 K CB 0.026 32.576 32.500 0.084 0.000 0.727 37 K HN 0.148 nan 8.250 nan 0.000 0.439 38 D N 0.929 121.388 120.400 0.099 0.000 2.349 38 D HA -0.001 4.639 4.640 0.000 0.000 0.224 38 D C -0.032 176.166 176.300 -0.171 0.000 1.029 38 D CA 0.430 54.437 54.000 0.011 0.000 0.879 38 D CB 0.295 41.089 40.800 -0.009 0.000 0.906 38 D HN 0.351 nan 8.370 nan 0.000 0.528 39 R N -2.363 118.039 120.500 -0.163 0.000 3.399 39 R HA 0.118 4.458 4.340 0.000 0.000 0.279 39 R C -1.713 174.588 176.300 0.001 0.000 0.944 39 R CA -0.786 55.056 56.100 -0.429 0.000 0.819 39 R CB -0.362 29.752 30.300 -0.311 0.000 1.379 39 R HN -0.131 nan 8.270 nan 0.000 0.531 40 c N 1.804 120.438 118.600 0.057 0.000 2.289 40 c HA 0.299 4.869 4.570 0.000 0.000 0.340 40 c C 0.461 174.643 174.090 0.152 0.000 1.152 40 c CA -0.293 56.145 56.329 0.183 0.000 1.650 40 c CB -0.544 42.030 42.510 0.106 0.000 2.203 40 c HN 0.605 nan 8.230 nan 0.000 0.511 41 K N 5.921 126.429 120.400 0.179 0.000 2.466 41 K HA -0.011 4.309 4.320 0.000 0.000 0.278 41 K C -0.851 175.877 176.600 0.213 0.000 1.048 41 K CA -0.595 55.766 56.287 0.123 0.000 1.088 41 K CB 0.816 33.350 32.500 0.057 0.000 0.884 41 K HN 0.425 nan 8.250 nan 0.000 0.478 42 P HA -0.156 nan 4.420 nan 0.000 0.216 42 P C -0.106 177.304 177.300 0.184 0.000 1.153 42 P CA 1.040 64.219 63.100 0.132 0.000 0.858 42 P CB 0.231 31.968 31.700 0.062 0.000 0.789 43 V N -0.702 119.289 119.914 0.128 0.000 2.888 43 V HA 0.540 4.660 4.120 0.000 0.000 0.309 43 V C -0.782 175.322 176.094 0.018 0.000 1.114 43 V CA -0.637 61.720 62.300 0.096 0.000 0.940 43 V CB 1.883 33.753 31.823 0.078 0.000 1.021 43 V HN 0.067 nan 8.190 nan 0.000 0.426 44 N N 0.625 119.288 118.700 -0.062 0.000 2.555 44 N HA 0.579 5.319 4.740 0.000 0.000 0.265 44 N C -1.335 173.967 175.510 -0.346 0.000 1.135 44 N CA -0.251 52.668 53.050 -0.219 0.000 0.925 44 N CB 2.389 40.651 38.487 -0.375 0.000 1.662 44 N HN 0.682 nan 8.380 nan 0.000 0.489 45 T N 2.280 116.529 114.554 -0.508 0.000 2.829 45 T HA 0.566 4.916 4.350 0.000 0.000 0.280 45 T C -1.093 173.137 174.700 -0.784 0.000 0.999 45 T CA -0.183 61.539 62.100 -0.629 0.000 0.983 45 T CB 0.365 68.670 68.868 -0.939 0.000 0.968 45 T HN 0.249 nan 8.240 nan 0.000 0.446 46 F N 1.511 121.280 119.950 -0.302 0.000 2.469 46 F HA 0.589 5.116 4.527 -0.000 0.000 0.332 46 F C -0.021 175.523 175.800 -0.426 0.000 1.103 46 F CA -0.992 56.826 58.000 -0.303 0.000 0.979 46 F CB 1.533 40.437 39.000 -0.159 0.000 1.137 46 F HN 0.178 nan 8.300 nan 0.000 0.463 47 V N 3.261 123.065 119.914 -0.184 0.000 2.435 47 V HA 0.253 4.373 4.120 0.000 0.000 0.290 47 V C -0.144 175.822 176.094 -0.212 0.000 1.030 47 V CA -0.835 61.367 62.300 -0.164 0.000 0.881 47 V CB 1.191 33.032 31.823 0.030 0.000 0.983 47 V HN 0.636 nan 8.190 nan 0.000 0.445 48 H N 4.003 123.119 119.070 0.077 0.000 2.483 48 H HA 0.502 5.058 4.556 -0.000 0.000 0.224 48 H C -0.298 175.061 175.328 0.052 0.000 1.690 48 H CA -0.202 55.876 56.048 0.051 0.000 1.217 48 H CB 0.314 30.079 29.762 0.004 0.000 1.619 48 H HN 0.633 nan 8.280 nan 0.000 0.528 49 E N 0.644 120.924 120.200 0.133 0.000 2.446 49 E HA 0.199 4.549 4.350 0.000 0.000 0.276 49 E C -0.113 176.548 176.600 0.102 0.000 0.969 49 E CA -0.775 55.692 56.400 0.111 0.000 0.800 49 E CB 1.918 31.682 29.700 0.107 0.000 1.341 49 E HN 0.342 nan 8.360 nan 0.000 0.460 50 S N 0.129 115.881 115.700 0.086 0.000 2.572 50 S HA 0.118 4.588 4.470 0.000 0.000 0.279 50 S C 1.373 176.027 174.600 0.090 0.000 1.341 50 S CA -0.528 57.719 58.200 0.078 0.000 1.043 50 S CB 0.523 63.759 63.200 0.061 0.000 0.887 50 S HN 0.641 nan 8.310 nan 0.000 0.516 51 L N 1.861 123.139 121.223 0.091 0.000 2.079 51 L HA -0.158 4.182 4.340 0.000 0.000 0.210 51 L C 2.747 179.666 176.870 0.081 0.000 1.081 51 L CA 1.895 56.799 54.840 0.106 0.000 0.752 51 L CB -1.047 41.069 42.059 0.095 0.000 0.896 51 L HN 1.006 nan 8.230 nan 0.000 0.433 52 A N -0.492 122.363 122.820 0.059 0.000 1.902 52 A HA -0.246 4.074 4.320 0.000 0.000 0.217 52 A C 1.841 179.451 177.584 0.043 0.000 1.181 52 A CA 1.953 54.014 52.037 0.041 0.000 0.623 52 A CB -0.520 18.499 19.000 0.032 0.000 0.818 52 A HN 0.465 nan 8.150 nan 0.000 0.443 53 D N -0.447 119.987 120.400 0.057 0.000 2.178 53 D HA -0.065 4.575 4.640 0.000 0.000 0.202 53 D C 2.046 178.384 176.300 0.064 0.000 0.974 53 D CA 1.223 55.259 54.000 0.060 0.000 0.841 53 D CB -0.228 40.613 40.800 0.069 0.000 0.953 53 D HN 0.239 nan 8.370 nan 0.000 0.478 54 V N 0.667 120.632 119.914 0.086 0.000 2.379 54 V HA -0.203 3.917 4.120 0.000 0.000 0.245 54 V C 2.571 178.683 176.094 0.030 0.000 1.044 54 V CA 1.376 63.737 62.300 0.102 0.000 1.036 54 V CB -0.448 31.495 31.823 0.200 0.000 0.664 54 V HN 0.143 nan 8.190 nan 0.000 0.453 55 Q N 0.002 119.811 119.800 0.015 0.000 2.135 55 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 55 Q C 2.197 178.177 176.000 -0.033 0.000 0.981 55 Q CA 1.860 57.642 55.803 -0.034 0.000 0.856 55 Q CB -0.306 28.425 28.738 -0.011 0.000 0.902 55 Q HN 0.650 nan 8.270 nan 0.000 0.425 56 A N -0.324 122.491 122.820 -0.008 0.000 2.070 56 A HA -0.116 4.204 4.320 0.000 0.000 0.220 56 A C 2.088 179.646 177.584 -0.044 0.000 1.159 56 A CA 1.202 53.235 52.037 -0.006 0.000 0.656 56 A CB -0.469 18.542 19.000 0.018 0.000 0.800 56 A HN 0.307 nan 8.150 nan 0.000 0.453 57 V N -0.947 118.930 119.914 -0.061 0.000 2.568 57 V HA -0.326 3.794 4.120 0.000 0.000 0.253 57 V C 2.398 178.364 176.094 -0.214 0.000 1.072 57 V CA 1.851 64.088 62.300 -0.105 0.000 1.084 57 V CB -1.215 30.574 31.823 -0.056 0.000 0.676 57 V HN 0.717 nan 8.190 nan 0.000 0.469 58 c N 0.820 119.248 118.600 -0.286 0.000 2.413 58 c HA -0.064 4.506 4.570 0.000 0.000 0.292 58 c C 2.444 176.039 174.090 -0.826 0.000 1.435 58 c CA 1.257 57.197 56.329 -0.649 0.000 1.791 58 c CB -1.462 40.777 42.510 -0.451 0.000 1.784 58 c HN 0.739 nan 8.230 nan 0.000 0.548 59 S N -1.530 113.976 115.700 -0.323 0.000 2.664 59 S HA 0.272 4.742 4.470 0.000 0.000 0.245 59 S C 0.210 174.766 174.600 -0.073 0.000 1.019 59 S CA -0.425 57.695 58.200 -0.134 0.000 0.996 59 S CB 0.011 63.282 63.200 0.118 0.000 0.878 59 S HN 0.701 nan 8.310 nan 0.000 0.493 60 Q N 0.994 120.690 119.800 -0.173 0.000 3.058 60 Q HA 0.441 4.781 4.340 0.000 0.000 0.200 60 Q C -0.615 175.276 176.000 -0.183 0.000 1.157 60 Q CA -0.924 54.654 55.803 -0.374 0.000 0.438 60 Q CB 0.155 28.425 28.738 -0.781 0.000 5.373 60 Q HN 0.179 nan 8.270 nan 0.000 0.311 61 K N 2.172 122.330 120.400 -0.403 0.000 2.363 61 K HA 0.034 4.354 4.320 0.000 0.000 0.289 61 K C -0.585 175.981 176.600 -0.056 0.000 1.063 61 K CA 0.299 56.536 56.287 -0.083 0.000 0.967 61 K CB -0.237 32.222 32.500 -0.068 0.000 0.987 61 K HN 0.379 nan 8.250 nan 0.000 0.473 62 N N 3.584 122.227 118.700 -0.096 0.000 2.497 62 N HA 0.227 4.967 4.740 0.000 0.000 0.268 62 N C -0.793 174.519 175.510 -0.330 0.000 1.171 62 N CA -0.300 52.473 53.050 -0.462 0.000 0.948 62 N CB 0.525 38.808 38.487 -0.341 0.000 1.069 62 N HN 0.359 nan 8.380 nan 0.000 0.460 63 V N -0.074 119.600 119.914 -0.400 0.000 3.206 63 V HA 0.776 4.896 4.120 0.000 0.000 0.305 63 V C -0.354 175.598 176.094 -0.238 0.000 1.257 63 V CA -1.244 60.910 62.300 -0.243 0.000 1.057 63 V CB 0.874 32.590 31.823 -0.178 0.000 1.075 63 V HN 0.705 nan 8.190 nan 0.000 0.443 64 A N 0.398 123.122 122.820 -0.161 0.000 2.407 64 A HA 0.633 4.953 4.320 0.000 0.000 0.248 64 A C 0.374 177.883 177.584 -0.125 0.000 1.082 64 A CA -0.042 51.915 52.037 -0.134 0.000 0.785 64 A CB 0.063 19.006 19.000 -0.096 0.000 1.020 64 A HN 1.218 nan 8.150 nan 0.000 0.489 65 c N 0.861 119.394 118.600 -0.110 0.000 2.422 65 c HA 0.271 4.841 4.570 0.000 0.000 0.364 65 c C 2.006 176.050 174.090 -0.076 0.000 1.251 65 c CA -0.567 55.705 56.329 -0.095 0.000 2.441 65 c CB 0.620 43.081 42.510 -0.082 0.000 2.393 65 c HN 1.020 nan 8.230 nan 0.000 0.606 66 K N 1.294 121.653 120.400 -0.068 0.000 2.209 66 K HA -0.159 4.161 4.320 0.000 0.000 0.204 66 K C 1.251 177.822 176.600 -0.048 0.000 1.048 66 K CA 1.854 58.109 56.287 -0.052 0.000 0.940 66 K CB -0.221 32.254 32.500 -0.042 0.000 0.729 66 K HN 0.760 nan 8.250 nan 0.000 0.451 67 N N -0.604 118.064 118.700 -0.054 0.000 2.461 67 N HA 0.003 4.743 4.740 0.000 0.000 0.188 67 N C 0.931 176.414 175.510 -0.046 0.000 1.134 67 N CA 0.869 53.889 53.050 -0.049 0.000 0.878 67 N CB 0.656 39.109 38.487 -0.057 0.000 0.972 67 N HN 0.197 nan 8.380 nan 0.000 0.456 68 G N -1.151 107.619 108.800 -0.050 0.000 2.194 68 G HA2 -0.298 3.662 3.960 0.000 0.000 0.236 68 G HA3 -0.298 3.662 3.960 0.000 0.000 0.236 68 G C -0.148 174.720 174.900 -0.053 0.000 0.987 68 G CA 0.053 45.124 45.100 -0.048 0.000 0.635 68 G HN 0.480 nan 8.290 nan 0.000 0.520 69 Q N 0.122 119.889 119.800 -0.055 0.000 2.443 69 Q HA 0.479 4.819 4.340 0.000 0.000 0.232 69 Q C 1.531 177.485 176.000 -0.077 0.000 1.026 69 Q CA 0.754 56.525 55.803 -0.055 0.000 0.924 69 Q CB 0.554 29.266 28.738 -0.043 0.000 1.256 69 Q HN 0.462 nan 8.270 nan 0.000 0.519 70 T N -2.518 111.987 114.554 -0.081 0.000 3.176 70 T HA 0.061 4.411 4.350 0.000 0.000 0.263 70 T C 0.360 174.963 174.700 -0.162 0.000 1.021 70 T CA -0.369 61.660 62.100 -0.118 0.000 0.905 70 T CB -0.097 68.714 68.868 -0.095 0.000 1.057 70 T HN 0.607 nan 8.240 nan 0.000 0.558 71 N N 0.419 119.046 118.700 -0.121 0.000 2.320 71 N HA 0.157 4.897 4.740 0.000 0.000 0.237 71 N C -0.393 175.047 175.510 -0.117 0.000 1.129 71 N CA -0.449 52.548 53.050 -0.088 0.000 0.854 71 N CB -0.704 37.789 38.487 0.010 0.000 1.083 71 N HN 0.275 nan 8.380 nan 0.000 0.504 72 c N 0.553 118.981 118.600 -0.288 0.000 2.364 72 c HA 0.575 5.145 4.570 0.000 0.000 0.356 72 c C -0.640 173.122 174.090 -0.547 0.000 1.201 72 c CA -0.287 55.897 56.329 -0.242 0.000 2.227 72 c CB -0.274 42.127 42.510 -0.182 0.000 2.387 72 c HN 0.427 nan 8.230 nan 0.000 0.546 73 Y N 0.726 120.936 120.300 -0.149 0.000 2.433 73 Y HA 0.444 4.994 4.550 0.000 0.000 0.337 73 Y C -0.080 175.715 175.900 -0.175 0.000 1.026 73 Y CA -0.445 57.556 58.100 -0.165 0.000 1.037 73 Y CB 1.208 39.561 38.460 -0.177 0.000 1.245 73 Y HN 0.621 nan 8.280 nan 0.000 0.443 74 Q N 2.225 121.989 119.800 -0.061 0.000 2.256 74 Q HA 0.521 4.861 4.340 0.000 0.000 0.257 74 Q C -0.579 175.350 176.000 -0.118 0.000 0.936 74 Q CA -0.869 54.883 55.803 -0.085 0.000 0.903 74 Q CB 1.320 29.999 28.738 -0.097 0.000 1.263 74 Q HN 0.779 nan 8.270 nan 0.000 0.440 75 S N 3.022 118.700 115.700 -0.036 0.000 2.549 75 S HA 0.073 4.543 4.470 0.000 0.000 0.279 75 S C 0.495 175.153 174.600 0.097 0.000 1.321 75 S CA -0.339 57.852 58.200 -0.014 0.000 1.054 75 S CB 0.310 63.562 63.200 0.087 0.000 0.899 75 S HN 0.757 nan 8.310 nan 0.000 0.497 76 Y N 2.204 122.580 120.300 0.126 0.000 2.224 76 Y HA -0.084 4.466 4.550 -0.000 0.000 0.289 76 Y C 1.827 177.861 175.900 0.222 0.000 1.146 76 Y CA 0.711 58.881 58.100 0.117 0.000 1.182 76 Y CB 0.005 38.511 38.460 0.077 0.000 0.983 76 Y HN 0.832 nan 8.280 nan 0.000 0.524 77 S N -0.613 115.301 115.700 0.357 0.000 2.704 77 S HA 0.405 4.875 4.470 0.000 0.000 0.305 77 S C -0.096 174.552 174.600 0.079 0.000 1.107 77 S CA -0.688 57.654 58.200 0.237 0.000 0.993 77 S CB 1.525 64.811 63.200 0.144 0.000 1.110 77 S HN 0.181 nan 8.310 nan 0.000 0.534 78 T N -0.492 113.965 114.554 -0.162 0.000 2.868 78 T HA 0.615 4.965 4.350 0.000 0.000 0.292 78 T C -0.112 174.545 174.700 -0.071 0.000 1.028 78 T CA -0.618 61.304 62.100 -0.296 0.000 1.059 78 T CB -0.040 68.634 68.868 -0.323 0.000 0.991 78 T HN 0.680 nan 8.240 nan 0.000 0.531 79 M N 1.376 120.958 119.600 -0.030 0.000 2.550 79 M HA 0.384 4.864 4.480 0.000 0.000 0.292 79 M C -0.043 176.290 176.300 0.055 0.000 1.221 79 M CA -0.932 54.392 55.300 0.038 0.000 0.873 79 M CB 2.650 35.299 32.600 0.081 0.000 1.727 79 M HN 0.726 nan 8.290 nan 0.000 0.459 80 S N 3.012 118.762 115.700 0.083 0.000 2.488 80 S HA 0.598 5.068 4.470 0.000 0.000 0.278 80 S C -0.650 174.058 174.600 0.180 0.000 1.259 80 S CA -0.540 57.733 58.200 0.121 0.000 1.061 80 S CB -0.319 62.957 63.200 0.127 0.000 0.910 80 S HN 0.556 nan 8.310 nan 0.000 0.491 81 I N 1.704 122.371 120.570 0.162 0.000 3.074 81 I HA 0.712 4.882 4.170 0.000 0.000 0.310 81 I C -1.024 175.169 176.117 0.126 0.000 1.153 81 I CA -0.798 60.559 61.300 0.095 0.000 0.993 81 I CB 2.474 40.510 38.000 0.059 0.000 1.237 81 I HN 0.344 nan 8.210 nan 0.000 0.443 82 T N 1.847 116.453 114.554 0.086 0.000 2.881 82 T HA 0.275 4.625 4.350 0.000 0.000 0.291 82 T C -1.139 173.641 174.700 0.134 0.000 0.990 82 T CA -0.305 61.885 62.100 0.151 0.000 0.976 82 T CB 1.076 70.084 68.868 0.233 0.000 0.970 82 T HN 0.668 nan 8.240 nan 0.000 0.438 83 D N 2.094 122.557 120.400 0.105 0.000 2.225 83 D HA 0.309 4.949 4.640 0.000 0.000 0.248 83 D C -0.706 175.667 176.300 0.122 0.000 1.096 83 D CA -0.300 53.746 54.000 0.076 0.000 0.863 83 D CB 0.960 41.805 40.800 0.075 0.000 1.156 83 D HN 0.479 nan 8.370 nan 0.000 0.450 84 c N 4.649 123.304 118.600 0.092 0.000 2.319 84 c HA 0.579 5.149 4.570 0.000 0.000 0.323 84 c C 0.177 174.374 174.090 0.179 0.000 1.277 84 c CA -0.832 55.572 56.329 0.125 0.000 1.517 84 c CB 0.591 43.108 42.510 0.011 0.000 2.206 84 c HN 0.603 nan 8.230 nan 0.000 0.486 85 R N 2.138 122.808 120.500 0.283 0.000 2.575 85 R HA 0.335 4.675 4.340 0.000 0.000 0.293 85 R C -0.456 176.005 176.300 0.267 0.000 0.983 85 R CA -0.325 55.936 56.100 0.267 0.000 0.887 85 R CB 1.163 31.547 30.300 0.141 0.000 1.184 85 R HN 0.899 nan 8.270 nan 0.000 0.445 86 E N 2.532 122.813 120.200 0.135 0.000 2.465 86 E HA -0.017 4.333 4.350 0.000 0.000 0.260 86 E C -0.404 176.129 176.600 -0.112 0.000 0.980 86 E CA 0.309 56.561 56.400 -0.247 0.000 0.927 86 E CB 0.716 30.262 29.700 -0.256 0.000 0.934 86 E HN 0.641 nan 8.360 nan 0.000 0.459 87 T N 0.677 115.148 114.554 -0.138 0.000 2.884 87 T HA 0.414 4.764 4.350 0.000 0.000 0.277 87 T C 1.283 175.945 174.700 -0.063 0.000 0.976 87 T CA -0.334 61.730 62.100 -0.059 0.000 0.956 87 T CB 1.431 70.281 68.868 -0.029 0.000 1.113 87 T HN 0.438 nan 8.240 nan 0.000 0.554 88 G N 0.456 109.236 108.800 -0.033 0.000 2.422 88 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 88 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 88 G C 1.683 176.564 174.900 -0.032 0.000 1.146 88 G CA 0.943 46.027 45.100 -0.028 0.000 0.769 88 G HN 1.006 nan 8.290 nan 0.000 0.547 89 S N -0.320 115.361 115.700 -0.032 0.000 2.595 89 S HA 0.152 4.622 4.470 0.000 0.000 0.235 89 S C 1.200 175.774 174.600 -0.044 0.000 0.974 89 S CA 0.603 58.785 58.200 -0.030 0.000 0.942 89 S CB -0.163 63.025 63.200 -0.021 0.000 0.766 89 S HN 0.255 nan 8.310 nan 0.000 0.536 90 S N 1.426 117.084 115.700 -0.070 0.000 2.584 90 S HA 0.501 4.971 4.470 0.000 0.000 0.273 90 S C -0.557 174.010 174.600 -0.055 0.000 1.311 90 S CA -0.611 57.531 58.200 -0.096 0.000 1.034 90 S CB 0.669 63.751 63.200 -0.196 0.000 0.939 90 S HN 0.559 nan 8.310 nan 0.000 0.513 91 K N 3.572 123.953 120.400 -0.032 0.000 2.670 91 K HA 0.115 4.435 4.320 0.000 0.000 0.274 91 K C -1.668 174.956 176.600 0.040 0.000 1.068 91 K CA -0.625 55.668 56.287 0.010 0.000 0.967 91 K CB 0.577 33.077 32.500 -0.001 0.000 1.297 91 K HN 0.723 nan 8.250 nan 0.000 0.477 92 Y N 5.950 126.230 120.300 -0.034 0.000 2.904 92 Y HA -0.023 4.527 4.550 0.000 0.000 0.336 92 Y C -1.430 174.464 175.900 -0.011 0.000 1.263 92 Y CA -0.377 57.713 58.100 -0.017 0.000 1.547 92 Y CB 0.821 39.276 38.460 -0.009 0.000 1.272 92 Y HN 0.521 nan 8.280 nan 0.000 0.596 93 P HA 0.011 nan 4.420 nan 0.000 0.249 93 P C -1.063 176.065 177.300 -0.286 0.000 1.229 93 P CA 0.488 63.048 63.100 -0.899 0.000 0.788 93 P CB 0.011 31.186 31.700 -0.874 0.000 1.072 94 N N 0.310 118.917 118.700 -0.154 0.000 2.918 94 N HA 0.183 4.923 4.740 0.000 0.000 0.247 94 N C -0.356 175.133 175.510 -0.036 0.000 1.117 94 N CA -0.553 52.453 53.050 -0.073 0.000 1.005 94 N CB 0.095 38.544 38.487 -0.063 0.000 1.297 94 N HN 0.095 nan 8.380 nan 0.000 0.513 95 c N 1.671 120.270 118.600 -0.002 0.000 2.536 95 c HA 0.737 5.307 4.570 0.000 0.000 0.396 95 c C 0.860 174.906 174.090 -0.073 0.000 1.279 95 c CA -0.709 55.596 56.329 -0.040 0.000 2.148 95 c CB -0.332 42.227 42.510 0.080 0.000 2.584 95 c HN 0.611 nan 8.230 nan 0.000 0.579 96 A N 2.386 125.051 122.820 -0.258 0.000 2.414 96 A HA 0.858 5.178 4.320 0.000 0.000 0.306 96 A C -1.525 175.839 177.584 -0.367 0.000 1.054 96 A CA -0.373 51.570 52.037 -0.156 0.000 0.724 96 A CB 0.804 19.754 19.000 -0.083 0.000 1.267 96 A HN 0.809 nan 8.150 nan 0.000 0.418 97 Y N 0.285 120.606 120.300 0.035 0.000 2.576 97 Y HA 0.591 5.141 4.550 0.000 0.000 0.346 97 Y C 0.178 176.110 175.900 0.053 0.000 1.018 97 Y CA -0.703 57.425 58.100 0.047 0.000 1.050 97 Y CB 2.259 40.754 38.460 0.058 0.000 1.280 97 Y HN 0.697 nan 8.280 nan 0.000 0.474 98 K N 0.921 121.460 120.400 0.231 0.000 2.185 98 K HA 0.502 4.822 4.320 0.000 0.000 0.269 98 K C -1.149 175.558 176.600 0.178 0.000 0.987 98 K CA -0.343 56.038 56.287 0.157 0.000 0.865 98 K CB 0.959 33.525 32.500 0.109 0.000 1.090 98 K HN 0.698 nan 8.250 nan 0.000 0.450 99 T N 2.981 117.628 114.554 0.155 0.000 2.767 99 T HA 0.266 4.616 4.350 0.000 0.000 0.284 99 T C -0.917 173.851 174.700 0.114 0.000 0.973 99 T CA -0.350 61.849 62.100 0.165 0.000 0.996 99 T CB 1.298 70.278 68.868 0.187 0.000 0.927 99 T HN 0.542 nan 8.240 nan 0.000 0.456 100 T N 3.691 118.311 114.554 0.109 0.000 2.906 100 T HA 0.347 4.697 4.350 0.000 0.000 0.302 100 T C -0.373 174.365 174.700 0.064 0.000 1.002 100 T CA -0.742 61.403 62.100 0.075 0.000 0.988 100 T CB 1.494 70.406 68.868 0.073 0.000 0.972 100 T HN 0.489 nan 8.240 nan 0.000 0.447 101 Q N 2.535 122.354 119.800 0.032 0.000 2.259 101 Q HA 0.765 5.105 4.340 0.000 0.000 0.246 101 Q C -0.771 175.244 176.000 0.026 0.000 0.920 101 Q CA -0.237 55.575 55.803 0.015 0.000 0.895 101 Q CB 0.941 29.655 28.738 -0.040 0.000 1.220 101 Q HN 0.899 nan 8.270 nan 0.000 0.439 102 A N 3.378 126.221 122.820 0.038 0.000 2.566 102 A HA 0.559 4.879 4.320 0.000 0.000 0.290 102 A C -1.683 175.923 177.584 0.037 0.000 1.071 102 A CA -0.923 51.135 52.037 0.034 0.000 0.658 102 A CB 1.220 20.246 19.000 0.043 0.000 1.285 102 A HN 0.764 nan 8.150 nan 0.000 0.427 103 N N 1.155 119.866 118.700 0.018 0.000 2.569 103 N HA 0.457 5.197 4.740 0.000 0.000 0.254 103 N C -1.142 174.348 175.510 -0.032 0.000 1.004 103 N CA -0.150 52.899 53.050 -0.001 0.000 0.904 103 N CB 1.430 39.909 38.487 -0.014 0.000 1.165 103 N HN 0.600 nan 8.380 nan 0.000 0.513 104 K N 0.339 120.721 120.400 -0.030 0.000 2.399 104 K HA 0.451 4.771 4.320 0.000 0.000 0.260 104 K C -0.715 175.821 176.600 -0.106 0.000 1.049 104 K CA -0.809 55.441 56.287 -0.062 0.000 0.890 104 K CB 1.785 34.316 32.500 0.052 0.000 1.430 104 K HN 0.330 nan 8.250 nan 0.000 0.459 105 H N 1.190 120.300 119.070 0.066 0.000 2.525 105 H HA 0.278 4.834 4.556 -0.000 0.000 0.339 105 H C -0.024 175.331 175.328 0.045 0.000 1.109 105 H CA -0.255 55.825 56.048 0.054 0.000 1.352 105 H CB 0.807 30.591 29.762 0.037 0.000 1.461 105 H HN 0.493 nan 8.280 nan 0.000 0.533 106 I N 0.106 120.760 120.570 0.139 0.000 2.707 106 I HA 0.546 4.716 4.170 0.000 0.000 0.309 106 I C -0.511 175.539 176.117 -0.112 0.000 1.001 106 I CA -0.961 60.356 61.300 0.029 0.000 1.129 106 I CB 1.656 39.742 38.000 0.144 0.000 1.308 106 I HN 0.331 nan 8.210 nan 0.000 0.466 107 I N 5.180 125.539 120.570 -0.352 0.000 2.478 107 I HA 0.488 4.658 4.170 0.000 0.000 0.287 107 I C -0.523 175.333 176.117 -0.435 0.000 1.042 107 I CA -0.889 60.232 61.300 -0.299 0.000 1.067 107 I CB 1.978 39.831 38.000 -0.244 0.000 1.233 107 I HN 0.566 nan 8.210 nan 0.000 0.431 108 V N 2.445 122.228 119.914 -0.219 0.000 3.001 108 V HA 0.941 5.061 4.120 0.000 0.000 0.314 108 V C -0.188 175.882 176.094 -0.039 0.000 1.099 108 V CA -0.763 61.449 62.300 -0.147 0.000 0.989 108 V CB 1.823 33.593 31.823 -0.089 0.000 1.040 108 V HN 0.751 nan 8.190 nan 0.000 0.434 109 A N 1.657 124.480 122.820 0.006 0.000 2.274 109 A HA 0.706 5.026 4.320 0.000 0.000 0.309 109 A C -0.137 177.450 177.584 0.005 0.000 1.226 109 A CA -0.342 51.724 52.037 0.050 0.000 0.853 109 A CB 0.329 19.401 19.000 0.120 0.000 1.146 109 A HN 1.139 nan 8.150 nan 0.000 0.518 110 c N 2.370 120.989 118.600 0.030 0.000 2.281 110 c HA 0.424 4.994 4.570 0.000 0.000 0.325 110 c C 0.740 174.805 174.090 -0.043 0.000 1.282 110 c CA -0.607 55.679 56.329 -0.072 0.000 1.640 110 c CB -0.146 42.262 42.510 -0.170 0.000 2.288 110 c HN 0.972 nan 8.230 nan 0.000 0.507 111 E N 1.722 121.884 120.200 -0.063 0.000 2.608 111 E HA 0.206 4.556 4.350 0.000 0.000 0.259 111 E C 1.324 177.905 176.600 -0.031 0.000 0.951 111 E CA 1.154 57.534 56.400 -0.033 0.000 0.945 111 E CB 0.204 29.879 29.700 -0.042 0.000 0.916 111 E HN 1.104 nan 8.360 nan 0.000 0.477 112 G N 4.740 113.534 108.800 -0.010 0.000 2.337 112 G HA2 -0.406 3.554 3.960 0.000 0.000 0.290 112 G HA3 -0.406 3.554 3.960 0.000 0.000 0.290 112 G C 0.433 175.316 174.900 -0.027 0.000 1.003 112 G CA 0.956 46.048 45.100 -0.012 0.000 0.825 112 G HN 1.049 nan 8.290 nan 0.000 0.509 113 N N -2.239 116.448 118.700 -0.022 0.000 2.741 113 N HA -0.178 4.562 4.740 0.000 0.000 0.250 113 N C 1.515 176.912 175.510 -0.189 0.000 1.115 113 N CA 1.644 54.682 53.050 -0.020 0.000 0.724 113 N CB -0.941 37.549 38.487 0.006 0.000 1.090 113 N HN 1.186 nan 8.380 nan 0.000 0.558 114 G N -1.332 107.342 108.800 -0.211 0.000 2.928 114 G HA2 0.305 4.265 3.960 0.000 0.000 0.163 114 G HA3 0.305 4.265 3.960 0.000 0.000 0.163 114 G C 0.019 174.534 174.900 -0.642 0.000 1.573 114 G CA 0.078 44.992 45.100 -0.309 0.000 1.084 114 G HN 0.329 nan 8.290 nan 0.000 0.569 115 Y N -1.186 119.036 120.300 -0.131 0.000 2.707 115 Y HA 0.438 4.988 4.550 0.000 0.000 0.249 115 Y C 0.071 175.872 175.900 -0.165 0.000 1.166 115 Y CA -0.415 57.581 58.100 -0.172 0.000 1.184 115 Y CB 1.027 39.404 38.460 -0.138 0.000 1.240 115 Y HN 0.007 nan 8.280 nan 0.000 0.547 116 V N 4.339 124.210 119.914 -0.073 0.000 2.357 116 V HA 0.343 4.463 4.120 0.000 0.000 0.284 116 V C -2.324 173.636 176.094 -0.224 0.000 1.018 116 V CA -2.298 59.932 62.300 -0.117 0.000 0.841 116 V CB 1.610 33.388 31.823 -0.075 0.000 0.991 116 V HN -0.022 nan 8.190 nan 0.000 0.437 117 P HA 0.143 nan 4.420 nan 0.000 0.276 117 P C 0.333 177.214 177.300 -0.699 0.000 1.235 117 P CA 0.176 62.918 63.100 -0.597 0.000 0.772 117 P CB 1.729 32.893 31.700 -0.893 0.000 0.871 118 V N -0.448 119.221 119.914 -0.408 0.000 3.548 118 V HA 0.381 4.501 4.120 0.000 0.000 0.279 118 V C 0.257 176.232 176.094 -0.199 0.000 1.446 118 V CA 0.376 62.517 62.300 -0.265 0.000 1.023 118 V CB -0.627 31.010 31.823 -0.309 0.000 0.820 118 V HN 0.513 nan 8.190 nan 0.000 0.438 119 H N -0.289 118.928 119.070 0.245 0.000 3.012 119 H HA 0.522 5.078 4.556 0.000 0.000 0.367 119 H C -1.958 173.556 175.328 0.310 0.000 1.211 119 H CA -0.866 55.375 56.048 0.323 0.000 1.139 119 H CB 2.488 32.339 29.762 0.147 0.000 1.838 119 H HN 0.232 nan 8.280 nan 0.000 0.550 120 F N 1.871 121.913 119.950 0.153 0.000 2.361 120 F HA 0.139 4.666 4.527 -0.000 0.000 0.364 120 F C 0.944 176.717 175.800 -0.044 0.000 1.117 120 F CA -0.335 57.600 58.000 -0.108 0.000 1.071 120 F CB 0.731 39.266 39.000 -0.775 0.000 1.188 120 F HN 0.560 nan 8.300 nan 0.000 0.464 121 D N 3.667 123.869 120.400 -0.331 0.000 2.149 121 D HA 0.342 4.982 4.640 0.000 0.000 0.206 121 D C 0.082 176.275 176.300 -0.178 0.000 0.967 121 D CA 1.403 55.289 54.000 -0.189 0.000 0.848 121 D CB 0.410 41.102 40.800 -0.179 0.000 0.998 121 D HN 0.628 nan 8.370 nan 0.000 0.474 122 A N -1.360 121.206 122.820 -0.423 0.000 2.410 122 A HA 0.550 4.870 4.320 0.000 0.000 0.300 122 A C -1.490 176.003 177.584 -0.152 0.000 1.077 122 A CA -0.213 51.750 52.037 -0.125 0.000 0.610 122 A CB 0.467 19.439 19.000 -0.046 0.000 1.371 122 A HN 0.252 nan 8.150 nan 0.000 0.510 123 S N -0.782 114.975 115.700 0.095 0.000 2.536 123 S HA 0.862 5.332 4.470 0.000 0.000 0.287 123 S C -0.791 173.869 174.600 0.100 0.000 1.101 123 S CA -0.115 58.168 58.200 0.138 0.000 0.950 123 S CB 1.249 64.600 63.200 0.252 0.000 1.056 123 S HN 2.349 nan 8.310 nan 0.000 0.481 124 V N 0.000 119.983 119.914 0.115 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.370 62.300 0.117 0.000 1.235 124 V CB 0.000 31.866 31.823 0.071 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556