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 3ew1_1_E DATA FIRST_RESID 6 DATA SEQUENCE FKDFSSIASA SSSWQNQSGS TMIIQVDSFG NVSGQYVNRA QGTGcQNSPY DATA SEQUENCE PLTGRVNGTF IAFSVGWNNS TENcNSATGW TGYAQVNGNN TEIVTSWNLA DATA SEQUENCE YEGGSGPAIE QGQDTFQYVP TTENKSLLK 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.744 175.800 -0.094 0.000 0.967 6 F CA 0.000 57.940 58.000 -0.101 0.000 1.383 6 F CB 0.000 38.930 39.000 -0.117 0.000 1.145 7 K N 2.390 122.565 120.400 -0.376 0.000 2.017 7 K HA 0.070 4.391 4.320 0.001 0.000 0.207 7 K C -0.165 176.203 176.600 -0.386 0.000 1.035 7 K CA 2.000 58.125 56.287 -0.270 0.000 0.947 7 K CB 0.139 32.498 32.500 -0.236 0.000 0.749 7 K HN 0.769 nan 8.250 nan 0.000 0.443 8 D N -2.922 117.032 120.400 -0.743 0.000 3.057 8 D HA 0.046 4.687 4.640 0.001 0.000 0.328 8 D C 0.688 176.434 176.300 -0.924 0.000 1.317 8 D CA -0.625 52.991 54.000 -0.640 0.000 0.973 8 D CB -0.500 40.170 40.800 -0.216 0.000 1.424 8 D HN 0.026 nan 8.370 nan 0.000 0.569 9 F N 0.455 120.275 119.950 -0.217 0.000 2.333 9 F HA -0.090 4.437 4.527 0.001 0.000 0.300 9 F C 2.601 178.319 175.800 -0.136 0.000 1.083 9 F CA 1.333 59.287 58.000 -0.078 0.000 1.395 9 F CB -0.010 39.023 39.000 0.056 0.000 1.056 9 F HN 0.368 nan 8.300 nan 0.000 0.529 10 S N -1.125 114.555 115.700 -0.034 0.000 2.419 10 S HA -0.190 4.281 4.470 0.001 0.000 0.233 10 S C 1.978 176.505 174.600 -0.122 0.000 1.016 10 S CA 1.455 59.617 58.200 -0.063 0.000 0.974 10 S CB -0.725 62.428 63.200 -0.080 0.000 0.786 10 S HN 0.255 nan 8.310 nan 0.000 0.492 11 S N 2.000 117.533 115.700 -0.278 0.000 2.474 11 S HA 0.135 4.605 4.470 0.001 0.000 0.235 11 S C 1.528 176.073 174.600 -0.092 0.000 0.997 11 S CA 1.145 59.185 58.200 -0.267 0.000 0.949 11 S CB -0.591 62.290 63.200 -0.532 0.000 0.766 11 S HN 0.889 nan 8.310 nan 0.000 0.517 12 I N -1.691 118.891 120.570 0.020 0.000 3.936 12 I HA 0.546 4.717 4.170 0.001 0.000 0.330 12 I C 0.361 176.554 176.117 0.128 0.000 1.509 12 I CA -0.757 60.637 61.300 0.158 0.000 1.126 12 I CB -0.004 38.225 38.000 0.381 0.000 1.115 12 I HN -0.003 nan 8.210 nan 0.000 0.424 13 A N 0.567 123.423 122.820 0.059 0.000 2.351 13 A HA 0.532 4.852 4.320 0.001 0.000 0.257 13 A C 1.191 178.781 177.584 0.009 0.000 1.087 13 A CA 0.521 52.576 52.037 0.029 0.000 0.798 13 A CB 0.205 19.198 19.000 -0.012 0.000 1.033 13 A HN 0.563 nan 8.150 nan 0.000 0.488 14 S N -1.820 113.879 115.700 -0.001 0.000 3.586 14 S HA -0.037 4.434 4.470 0.001 0.000 0.309 14 S C 0.079 174.687 174.600 0.014 0.000 1.195 14 S CA 1.156 59.352 58.200 -0.006 0.000 0.895 14 S CB -2.096 61.089 63.200 -0.026 0.000 0.983 14 S HN 2.396 nan 8.310 nan 0.000 0.563 15 A N 0.021 122.863 122.820 0.036 0.000 2.612 15 A HA 0.789 5.110 4.320 0.001 0.000 0.293 15 A C -0.223 177.402 177.584 0.070 0.000 1.075 15 A CA -0.354 51.712 52.037 0.048 0.000 0.680 15 A CB 1.203 20.236 19.000 0.056 0.000 1.279 15 A HN 0.361 nan 8.150 nan 0.000 0.411 16 S N 0.820 116.558 115.700 0.064 0.000 2.586 16 S HA 0.717 5.188 4.470 0.001 0.000 0.274 16 S C 0.241 174.911 174.600 0.117 0.000 1.281 16 S CA 0.088 58.335 58.200 0.078 0.000 1.035 16 S CB 0.901 64.127 63.200 0.044 0.000 0.962 16 S HN 1.431 nan 8.310 nan 0.000 0.512 17 S N 1.175 116.982 115.700 0.179 0.000 2.549 17 S HA 0.718 5.189 4.470 0.001 0.000 0.280 17 S C -0.831 173.827 174.600 0.096 0.000 1.109 17 S CA -0.859 57.453 58.200 0.186 0.000 0.905 17 S CB 1.583 65.015 63.200 0.388 0.000 1.081 17 S HN 0.443 nan 8.310 nan 0.000 0.477 18 S N 0.905 116.453 115.700 -0.253 0.000 2.549 18 S HA 0.789 5.259 4.470 0.001 0.000 0.297 18 S C -1.454 172.767 174.600 -0.632 0.000 1.115 18 S CA -0.645 57.394 58.200 -0.268 0.000 1.059 18 S CB 0.358 63.408 63.200 -0.250 0.000 1.046 18 S HN 0.753 nan 8.310 nan 0.000 0.506 19 W N 0.778 122.036 121.300 -0.070 0.000 3.167 19 W HA 0.575 5.235 4.660 0.000 0.000 0.324 19 W C -0.573 175.989 176.519 0.071 0.000 1.230 19 W CA -0.631 56.728 57.345 0.023 0.000 1.184 19 W CB 1.448 30.917 29.460 0.016 0.000 1.414 19 W HN 0.546 nan 8.180 nan 0.000 0.551 20 Q N 2.815 122.825 119.800 0.349 0.000 2.271 20 Q HA 0.310 4.650 4.340 0.001 0.000 0.268 20 Q C -0.547 175.538 176.000 0.142 0.000 1.021 20 Q CA -0.683 55.238 55.803 0.197 0.000 0.802 20 Q CB 1.646 30.414 28.738 0.049 0.000 1.282 20 Q HN 0.556 nan 8.270 nan 0.000 0.431 21 N N 1.895 120.565 118.700 -0.051 0.000 2.405 21 N HA -0.011 4.729 4.740 0.001 0.000 0.269 21 N C 0.832 176.265 175.510 -0.130 0.000 1.249 21 N CA -0.135 52.715 53.050 -0.333 0.000 0.974 21 N CB 0.430 38.387 38.487 -0.884 0.000 1.204 21 N HN 0.716 nan 8.380 nan 0.000 0.565 22 Q N -0.563 119.168 119.800 -0.116 0.000 2.291 22 Q HA -0.093 4.247 4.340 0.001 0.000 0.206 22 Q C 0.307 176.297 176.000 -0.017 0.000 0.976 22 Q CA 1.898 57.678 55.803 -0.038 0.000 0.875 22 Q CB -0.854 27.876 28.738 -0.014 0.000 0.927 22 Q HN 0.686 nan 8.270 nan 0.000 0.450 23 S N -1.005 114.685 115.700 -0.016 0.000 2.597 23 S HA 0.492 4.963 4.470 0.001 0.000 0.224 23 S C 1.225 175.825 174.600 -0.000 0.000 0.955 23 S CA 0.071 58.274 58.200 0.004 0.000 0.933 23 S CB 0.394 63.609 63.200 0.025 0.000 0.788 23 S HN 0.664 nan 8.310 nan 0.000 0.488 24 G N 1.109 109.902 108.800 -0.012 0.000 2.176 24 G HA2 -0.278 3.682 3.960 0.001 0.000 0.253 24 G HA3 -0.278 3.682 3.960 0.001 0.000 0.253 24 G C 0.194 175.085 174.900 -0.013 0.000 0.979 24 G CA 0.070 45.164 45.100 -0.010 0.000 0.641 24 G HN 0.587 nan 8.290 nan 0.000 0.530 25 S N 0.953 116.647 115.700 -0.010 0.000 2.572 25 S HA 0.559 5.030 4.470 0.001 0.000 0.279 25 S C 0.627 175.167 174.600 -0.100 0.000 1.341 25 S CA 0.732 58.899 58.200 -0.055 0.000 1.043 25 S CB 1.265 64.479 63.200 0.023 0.000 0.887 25 S HN 1.288 nan 8.310 nan 0.000 0.516 26 T N 0.117 114.539 114.554 -0.221 0.000 2.907 26 T HA 0.759 5.109 4.350 0.001 0.000 0.292 26 T C -0.556 173.974 174.700 -0.283 0.000 1.043 26 T CA -1.095 60.926 62.100 -0.131 0.000 1.003 26 T CB 1.275 70.101 68.868 -0.071 0.000 1.084 26 T HN 0.681 nan 8.240 nan 0.000 0.483 27 M N 1.308 120.839 119.600 -0.115 0.000 2.501 27 M HA 0.732 5.212 4.480 0.001 0.000 0.293 27 M C -1.887 174.417 176.300 0.007 0.000 1.192 27 M CA -1.117 54.108 55.300 -0.126 0.000 0.886 27 M CB 2.123 34.581 32.600 -0.237 0.000 1.710 27 M HN 0.537 nan 8.290 nan 0.000 0.457 28 I N 4.400 124.964 120.570 -0.010 0.000 2.418 28 I HA 0.540 4.711 4.170 0.001 0.000 0.287 28 I C -0.649 175.470 176.117 0.004 0.000 1.008 28 I CA -0.852 60.467 61.300 0.032 0.000 1.104 28 I CB 1.806 39.807 38.000 0.003 0.000 1.264 28 I HN 0.785 nan 8.210 nan 0.000 0.438 29 I N 2.905 123.506 120.570 0.051 0.000 2.740 29 I HA 0.659 4.830 4.170 0.001 0.000 0.303 29 I C -1.239 174.896 176.117 0.031 0.000 1.044 29 I CA -0.877 60.406 61.300 -0.029 0.000 1.064 29 I CB 2.048 39.945 38.000 -0.172 0.000 1.249 29 I HN 0.411 nan 8.210 nan 0.000 0.433 30 Q N 3.890 123.687 119.800 -0.006 0.000 2.333 30 Q HA 0.616 4.957 4.340 0.001 0.000 0.268 30 Q C -1.151 174.849 176.000 -0.000 0.000 1.007 30 Q CA -0.563 55.250 55.803 0.016 0.000 0.810 30 Q CB 2.537 31.281 28.738 0.010 0.000 1.264 30 Q HN 0.592 nan 8.270 nan 0.000 0.452 31 V N 3.061 122.989 119.914 0.024 0.000 2.417 31 V HA 0.419 4.539 4.120 0.001 0.000 0.291 31 V C -0.307 175.794 176.094 0.011 0.000 1.024 31 V CA -0.819 61.486 62.300 0.009 0.000 0.861 31 V CB 1.540 33.387 31.823 0.039 0.000 0.985 31 V HN 0.850 nan 8.190 nan 0.000 0.436 32 D N 2.976 123.379 120.400 0.006 0.000 2.487 32 D HA 0.254 4.895 4.640 0.001 0.000 0.262 32 D C 0.930 177.175 176.300 -0.092 0.000 1.130 32 D CA -0.688 53.302 54.000 -0.017 0.000 1.038 32 D CB 1.276 42.105 40.800 0.047 0.000 1.142 32 D HN 0.231 nan 8.370 nan 0.000 0.575 33 S N -1.329 114.210 115.700 -0.267 0.000 2.555 33 S HA 0.034 4.504 4.470 0.001 0.000 0.230 33 S C 0.779 175.078 174.600 -0.501 0.000 0.978 33 S CA 0.290 58.217 58.200 -0.454 0.000 0.934 33 S CB -0.560 62.218 63.200 -0.703 0.000 0.766 33 S HN 0.442 nan 8.310 nan 0.000 0.533 34 F N 0.457 120.413 119.950 0.011 0.000 2.654 34 F HA 0.377 4.904 4.527 0.000 0.000 0.303 34 F C 1.636 177.442 175.800 0.011 0.000 1.099 34 F CA -0.139 57.867 58.000 0.011 0.000 1.270 34 F CB 0.352 39.356 39.000 0.007 0.000 1.024 34 F HN 0.235 nan 8.300 nan 0.000 0.548 35 G N 0.427 109.293 108.800 0.110 0.000 2.143 35 G HA2 -0.270 3.690 3.960 0.001 0.000 0.249 35 G HA3 -0.270 3.690 3.960 0.001 0.000 0.249 35 G C -0.025 174.906 174.900 0.052 0.000 0.981 35 G CA -0.419 44.724 45.100 0.072 0.000 0.665 35 G HN 0.302 nan 8.290 nan 0.000 0.528 36 N N -0.106 118.639 118.700 0.075 0.000 2.530 36 N HA 0.449 5.190 4.740 0.001 0.000 0.273 36 N C -0.043 175.464 175.510 -0.005 0.000 1.173 36 N CA 0.170 53.246 53.050 0.044 0.000 0.967 36 N CB 1.979 40.510 38.487 0.073 0.000 1.109 36 N HN 0.125 nan 8.380 nan 0.000 0.453 37 V N 0.956 120.850 119.914 -0.033 0.000 2.487 37 V HA 0.440 4.561 4.120 0.001 0.000 0.298 37 V C 0.015 176.075 176.094 -0.057 0.000 1.028 37 V CA -0.705 61.547 62.300 -0.079 0.000 0.860 37 V CB 1.455 33.185 31.823 -0.156 0.000 0.991 37 V HN 0.823 nan 8.190 nan 0.000 0.427 38 S N 2.855 118.521 115.700 -0.058 0.000 2.548 38 S HA 1.023 5.493 4.470 0.001 0.000 0.286 38 S C -0.283 174.279 174.600 -0.064 0.000 1.098 38 S CA -0.020 58.153 58.200 -0.044 0.000 0.930 38 S CB 2.381 65.571 63.200 -0.016 0.000 1.070 38 S HN 1.518 nan 8.310 nan 0.000 0.480 39 G N 0.809 109.575 108.800 -0.058 0.000 2.427 39 G HA2 0.542 4.503 3.960 0.001 0.000 0.306 39 G HA3 0.542 4.503 3.960 0.001 0.000 0.306 39 G C -2.402 172.481 174.900 -0.029 0.000 1.280 39 G CA -0.696 44.368 45.100 -0.060 0.000 0.837 39 G HN 0.675 nan 8.290 nan 0.000 0.482 40 Q N -0.646 119.146 119.800 -0.014 0.000 2.305 40 Q HA 0.431 4.772 4.340 0.001 0.000 0.271 40 Q C -2.027 174.024 176.000 0.086 0.000 1.046 40 Q CA -0.622 55.204 55.803 0.038 0.000 0.798 40 Q CB 2.960 31.711 28.738 0.021 0.000 1.286 40 Q HN 0.616 nan 8.270 nan 0.000 0.435 41 Y N 1.025 121.341 120.300 0.027 0.000 2.377 41 Y HA 0.511 5.062 4.550 0.001 0.000 0.339 41 Y C -0.800 175.236 175.900 0.227 0.000 1.011 41 Y CA -0.693 57.455 58.100 0.079 0.000 1.093 41 Y CB 1.388 39.877 38.460 0.049 0.000 1.201 41 Y HN 0.342 nan 8.280 nan 0.000 0.455 42 V N 6.130 126.021 119.914 -0.038 0.000 2.350 42 V HA 0.204 4.325 4.120 0.001 0.000 0.285 42 V C -0.560 175.582 176.094 0.079 0.000 1.014 42 V CA -1.008 61.370 62.300 0.130 0.000 0.831 42 V CB 1.102 32.955 31.823 0.050 0.000 1.000 42 V HN 0.770 nan 8.190 nan 0.000 0.433 43 N N 4.561 123.489 118.700 0.379 0.000 2.488 43 N HA 0.312 5.053 4.740 0.001 0.000 0.274 43 N C 0.408 175.997 175.510 0.132 0.000 1.111 43 N CA -0.083 53.164 53.050 0.328 0.000 0.974 43 N CB 0.655 39.325 38.487 0.304 0.000 1.089 43 N HN 0.576 nan 8.380 nan 0.000 0.465 44 R N 2.033 122.580 120.500 0.078 0.000 2.592 44 R HA 0.325 4.665 4.340 0.001 0.000 0.439 44 R C -0.499 175.807 176.300 0.009 0.000 0.995 44 R CA -0.543 55.576 56.100 0.031 0.000 1.141 44 R CB 0.618 30.930 30.300 0.020 0.000 1.495 44 R HN 0.492 nan 8.270 nan 0.000 0.579 45 A N 1.662 124.481 122.820 -0.001 0.000 2.492 45 A HA 0.092 4.413 4.320 0.001 0.000 0.254 45 A C 0.306 177.861 177.584 -0.050 0.000 1.091 45 A CA 0.020 52.041 52.037 -0.027 0.000 0.768 45 A CB 0.247 19.212 19.000 -0.058 0.000 1.028 45 A HN 0.281 nan 8.150 nan 0.000 0.498 46 Q N 0.720 120.501 119.800 -0.032 0.000 2.315 46 Q HA 0.299 4.639 4.340 0.001 0.000 0.289 46 Q C 1.318 177.285 176.000 -0.055 0.000 1.044 46 Q CA 1.273 57.055 55.803 -0.035 0.000 0.920 46 Q CB 0.378 29.104 28.738 -0.021 0.000 1.214 46 Q HN 1.560 nan 8.270 nan 0.000 0.392 47 G N 1.776 110.543 108.800 -0.055 0.000 2.184 47 G HA2 -0.306 3.655 3.960 0.001 0.000 0.264 47 G HA3 -0.306 3.655 3.960 0.001 0.000 0.264 47 G C 0.276 175.116 174.900 -0.100 0.000 0.975 47 G CA 0.509 45.570 45.100 -0.066 0.000 0.642 47 G HN 0.734 nan 8.290 nan 0.000 0.536 48 T N -1.234 113.244 114.554 -0.127 0.000 2.934 48 T HA 0.727 5.077 4.350 0.001 0.000 0.283 48 T C 1.049 175.649 174.700 -0.166 0.000 1.005 48 T CA 0.345 62.329 62.100 -0.193 0.000 1.041 48 T CB 2.130 70.828 68.868 -0.283 0.000 1.042 48 T HN 1.325 nan 8.240 nan 0.000 0.505 49 G N -0.930 107.750 108.800 -0.199 0.000 2.563 49 G HA2 0.396 4.357 3.960 0.001 0.000 0.283 49 G HA3 0.396 4.357 3.960 0.001 0.000 0.283 49 G C 0.236 175.031 174.900 -0.176 0.000 1.309 49 G CA -0.467 44.548 45.100 -0.141 0.000 1.022 49 G HN 1.437 nan 8.290 nan 0.000 0.501 50 c N -0.773 117.797 118.600 -0.050 0.000 4.167 50 c HA -0.116 4.455 4.570 0.001 0.000 0.302 50 c C 0.733 174.883 174.090 0.099 0.000 1.384 50 c CA 0.319 56.681 56.329 0.054 0.000 2.041 50 c CB -2.815 39.585 42.510 -0.184 0.000 1.303 50 c HN 0.726 nan 8.230 nan 0.000 0.718 51 Q N 0.226 120.088 119.800 0.103 0.000 2.222 51 Q HA 0.383 4.724 4.340 0.001 0.000 0.252 51 Q C 0.797 176.894 176.000 0.162 0.000 0.926 51 Q CA -0.574 55.297 55.803 0.113 0.000 0.899 51 Q CB 0.765 29.525 28.738 0.037 0.000 1.250 51 Q HN 0.565 nan 8.270 nan 0.000 0.441 52 N N 0.019 118.810 118.700 0.152 0.000 2.741 52 N HA -0.163 4.577 4.740 0.001 0.000 0.250 52 N C -1.061 174.521 175.510 0.121 0.000 1.115 52 N CA 1.380 54.498 53.050 0.113 0.000 0.724 52 N CB -1.535 36.992 38.487 0.067 0.000 1.090 52 N HN 0.663 nan 8.380 nan 0.000 0.558 53 S N -1.576 114.240 115.700 0.192 0.000 2.564 53 S HA 0.744 5.215 4.470 0.001 0.000 0.274 53 S C -3.154 171.504 174.600 0.097 0.000 1.124 53 S CA -1.301 56.956 58.200 0.094 0.000 0.869 53 S CB 3.770 66.984 63.200 0.024 0.000 1.105 53 S HN -0.079 nan 8.310 nan 0.000 0.472 54 P HA 0.342 nan 4.420 nan 0.000 0.281 54 P C -1.595 175.579 177.300 -0.210 0.000 1.252 54 P CA -0.202 62.897 63.100 -0.002 0.000 0.778 54 P CB 0.051 31.739 31.700 -0.020 0.000 0.895 55 Y N 3.522 123.895 120.300 0.122 0.000 2.352 55 Y HA 0.379 4.930 4.550 0.001 0.000 0.339 55 Y C -1.853 174.041 175.900 -0.009 0.000 0.992 55 Y CA -2.637 55.489 58.100 0.043 0.000 1.100 55 Y CB 1.057 39.497 38.460 -0.033 0.000 1.192 55 Y HN 0.289 nan 8.280 nan 0.000 0.458 56 P HA 0.013 nan 4.420 nan 0.000 0.266 56 P C -1.141 176.164 177.300 0.008 0.000 1.195 56 P CA 0.084 63.196 63.100 0.020 0.000 0.768 56 P CB 0.430 32.132 31.700 0.003 0.000 0.838 57 L N 1.433 122.655 121.223 -0.002 0.000 2.354 57 L HA 0.946 5.286 4.340 0.001 0.000 0.264 57 L C -0.672 176.192 176.870 -0.011 0.000 1.008 57 L CA -0.435 54.401 54.840 -0.007 0.000 0.819 57 L CB 1.809 43.850 42.059 -0.031 0.000 1.339 57 L HN 0.259 nan 8.230 nan 0.000 0.420 58 T N 0.929 115.499 114.554 0.027 0.000 2.916 58 T HA 0.937 5.288 4.350 0.001 0.000 0.305 58 T C -0.549 174.190 174.700 0.065 0.000 1.119 58 T CA 0.164 62.277 62.100 0.022 0.000 1.008 58 T CB 1.385 70.263 68.868 0.016 0.000 1.129 58 T HN 1.428 nan 8.240 nan 0.000 0.480 59 G N 2.478 111.300 108.800 0.036 0.000 2.489 59 G HA2 0.666 4.627 3.960 0.001 0.000 0.305 59 G HA3 0.666 4.627 3.960 0.001 0.000 0.305 59 G C -2.101 172.808 174.900 0.015 0.000 1.311 59 G CA -0.742 44.395 45.100 0.062 0.000 0.813 59 G HN 0.691 nan 8.290 nan 0.000 0.480 60 R N -0.762 119.744 120.500 0.011 0.000 2.698 60 R HA 0.693 5.033 4.340 0.001 0.000 0.275 60 R C -0.729 175.547 176.300 -0.040 0.000 1.001 60 R CA -0.624 55.475 56.100 -0.002 0.000 0.896 60 R CB 1.619 31.937 30.300 0.031 0.000 1.218 60 R HN 1.101 nan 8.270 nan 0.000 0.462 61 V N -0.434 119.449 119.914 -0.051 0.000 2.769 61 V HA 0.700 4.820 4.120 0.001 0.000 0.312 61 V C -0.479 175.669 176.094 0.091 0.000 1.061 61 V CA -0.893 61.373 62.300 -0.057 0.000 0.931 61 V CB 2.214 33.908 31.823 -0.215 0.000 1.010 61 V HN 0.743 nan 8.190 nan 0.000 0.433 62 N N 1.778 120.598 118.700 0.200 0.000 2.558 62 N HA 0.605 5.345 4.740 0.001 0.000 0.285 62 N C 0.210 175.916 175.510 0.327 0.000 1.112 62 N CA 0.942 54.127 53.050 0.224 0.000 0.857 62 N CB 1.631 40.234 38.487 0.192 0.000 1.376 62 N HN 1.617 nan 8.380 nan 0.000 0.526 63 G N 2.516 111.464 108.800 0.246 0.000 2.561 63 G HA2 -0.361 3.599 3.960 0.001 0.000 0.289 63 G HA3 -0.361 3.599 3.960 0.001 0.000 0.289 63 G C 0.653 175.679 174.900 0.210 0.000 1.169 63 G CA 0.826 46.050 45.100 0.206 0.000 0.980 63 G HN 0.984 nan 8.290 nan 0.000 0.550 64 T N -0.884 113.679 114.554 0.015 0.000 3.144 64 T HA 0.550 4.900 4.350 0.001 0.000 0.249 64 T C 0.569 175.226 174.700 -0.072 0.000 1.089 64 T CA 0.528 62.545 62.100 -0.139 0.000 0.989 64 T CB -0.142 68.503 68.868 -0.372 0.000 0.992 64 T HN 0.420 nan 8.240 nan 0.000 0.540 65 F N 1.110 121.329 119.950 0.449 0.000 2.425 65 F HA 0.717 5.244 4.527 0.001 0.000 0.331 65 F C 0.039 176.009 175.800 0.283 0.000 1.085 65 F CA -1.737 56.493 58.000 0.385 0.000 1.028 65 F CB 1.260 40.400 39.000 0.232 0.000 1.177 65 F HN 0.010 nan 8.300 nan 0.000 0.487 66 I N 1.488 122.287 120.570 0.382 0.000 2.752 66 I HA 0.793 4.964 4.170 0.001 0.000 0.295 66 I C -1.697 174.516 176.117 0.161 0.000 1.219 66 I CA -0.583 60.766 61.300 0.082 0.000 1.030 66 I CB 1.787 39.641 38.000 -0.243 0.000 1.259 66 I HN 0.680 nan 8.210 nan 0.000 0.423 67 A N 6.473 129.364 122.820 0.118 0.000 2.398 67 A HA 0.841 5.162 4.320 0.001 0.000 0.301 67 A C -1.456 176.226 177.584 0.163 0.000 1.041 67 A CA -0.384 51.714 52.037 0.102 0.000 0.711 67 A CB 1.046 20.092 19.000 0.076 0.000 1.240 67 A HN 0.722 nan 8.150 nan 0.000 0.420 68 F N -0.300 119.686 119.950 0.060 0.000 2.626 68 F HA 0.899 5.427 4.527 0.001 0.000 0.311 68 F C -0.353 175.546 175.800 0.167 0.000 1.088 68 F CA -0.911 57.103 58.000 0.022 0.000 0.949 68 F CB 1.625 40.544 39.000 -0.134 0.000 1.322 68 F HN 0.334 nan 8.300 nan 0.000 0.461 69 S N 1.060 116.929 115.700 0.281 0.000 2.541 69 S HA 0.801 5.271 4.470 0.001 0.000 0.280 69 S C -1.432 173.245 174.600 0.129 0.000 1.112 69 S CA -0.739 57.565 58.200 0.174 0.000 0.925 69 S CB 2.081 65.322 63.200 0.068 0.000 1.067 69 S HN 0.628 nan 8.310 nan 0.000 0.479 70 V N 1.734 121.664 119.914 0.027 0.000 2.638 70 V HA 0.770 4.890 4.120 0.001 0.000 0.306 70 V C 0.428 176.220 176.094 -0.503 0.000 1.052 70 V CA -0.584 61.545 62.300 -0.285 0.000 0.885 70 V CB 1.993 33.486 31.823 -0.551 0.000 0.999 70 V HN 0.981 nan 8.190 nan 0.000 0.424 71 G N 1.974 110.538 108.800 -0.395 0.000 2.371 71 G HA2 0.487 4.448 3.960 0.001 0.000 0.326 71 G HA3 0.487 4.448 3.960 0.001 0.000 0.326 71 G C -0.801 173.875 174.900 -0.373 0.000 1.127 71 G CA -0.508 44.411 45.100 -0.301 0.000 0.885 71 G HN 0.819 nan 8.290 nan 0.000 0.477 72 W N 1.586 122.885 121.300 -0.002 0.000 3.040 72 W HA 0.321 4.982 4.660 0.002 0.000 0.444 72 W C 0.586 177.181 176.519 0.128 0.000 0.793 72 W CA -0.697 56.575 57.345 -0.122 0.000 2.104 72 W CB 0.298 29.617 29.460 -0.235 0.000 1.060 72 W HN 0.333 nan 8.180 nan 0.000 0.842 73 N N 1.925 120.876 118.700 0.418 0.000 2.352 73 N HA 0.088 4.828 4.740 0.001 0.000 0.291 73 N C -0.098 175.596 175.510 0.307 0.000 1.040 73 N CA -0.294 52.992 53.050 0.394 0.000 0.864 73 N CB 1.030 39.640 38.487 0.205 0.000 1.440 73 N HN 0.088 nan 8.380 nan 0.000 0.483 74 N N 1.136 119.934 118.700 0.165 0.000 2.194 74 N HA 0.060 4.800 4.740 0.001 0.000 0.231 74 N C 0.122 175.595 175.510 -0.062 0.000 1.247 74 N CA 0.528 53.514 53.050 -0.107 0.000 0.884 74 N CB -0.131 38.010 38.487 -0.576 0.000 1.146 74 N HN 0.526 nan 8.380 nan 0.000 0.516 75 S N -2.455 113.256 115.700 0.018 0.000 2.427 75 S HA -0.275 4.196 4.470 0.001 0.000 0.253 75 S C 0.979 175.588 174.600 0.015 0.000 1.246 75 S CA 1.676 59.887 58.200 0.017 0.000 1.421 75 S CB -2.501 60.699 63.200 -0.000 0.000 1.769 75 S HN 0.318 nan 8.310 nan 0.000 0.620 76 T N 1.128 115.682 114.554 0.000 0.000 2.953 76 T HA 0.351 4.701 4.350 0.001 0.000 0.247 76 T C 0.511 175.256 174.700 0.075 0.000 1.029 76 T CA 1.082 63.193 62.100 0.019 0.000 1.144 76 T CB -0.015 68.844 68.868 -0.014 0.000 0.870 76 T HN 0.761 nan 8.240 nan 0.000 0.446 77 E N 0.985 121.270 120.200 0.142 0.000 2.335 77 E HA 0.366 4.716 4.350 0.001 0.000 0.280 77 E C -1.900 174.875 176.600 0.292 0.000 0.918 77 E CA -0.655 55.866 56.400 0.202 0.000 0.765 77 E CB 1.258 31.093 29.700 0.224 0.000 1.218 77 E HN 0.005 nan 8.360 nan 0.000 0.425 78 N N 3.488 122.309 118.700 0.201 0.000 2.479 78 N HA 0.240 4.981 4.740 0.001 0.000 0.261 78 N C -0.880 174.718 175.510 0.147 0.000 0.979 78 N CA -0.512 52.658 53.050 0.199 0.000 0.930 78 N CB 0.918 39.490 38.487 0.142 0.000 1.172 78 N HN 0.438 nan 8.380 nan 0.000 0.499 79 c N 2.185 120.880 118.600 0.158 0.000 2.780 79 c HA 0.370 4.940 4.570 0.001 0.000 0.287 79 c C 0.703 174.850 174.090 0.095 0.000 1.288 79 c CA -0.587 55.783 56.329 0.069 0.000 1.713 79 c CB -2.039 40.431 42.510 -0.065 0.000 1.955 79 c HN 0.789 nan 8.230 nan 0.000 0.613 80 N N 2.237 121.017 118.700 0.133 0.000 2.686 80 N HA -0.161 4.580 4.740 0.001 0.000 0.261 80 N C -0.522 175.074 175.510 0.144 0.000 1.001 80 N CA 1.217 54.339 53.050 0.121 0.000 0.764 80 N CB -0.549 37.991 38.487 0.087 0.000 0.898 80 N HN 0.626 nan 8.380 nan 0.000 0.544 81 S N -1.113 114.714 115.700 0.211 0.000 2.615 81 S HA 0.885 5.356 4.470 0.001 0.000 0.269 81 S C -1.072 173.735 174.600 0.344 0.000 1.161 81 S CA -0.215 58.142 58.200 0.262 0.000 0.817 81 S CB 2.328 65.653 63.200 0.209 0.000 1.131 81 S HN 0.553 nan 8.310 nan 0.000 0.467 82 A N 0.834 123.822 122.820 0.279 0.000 2.549 82 A HA 0.844 5.164 4.320 0.001 0.000 0.297 82 A C -1.046 176.594 177.584 0.095 0.000 1.061 82 A CA -0.648 51.464 52.037 0.125 0.000 0.690 82 A CB 1.679 20.691 19.000 0.021 0.000 1.287 82 A HN 0.554 nan 8.150 nan 0.000 0.402 83 T N 0.871 115.392 114.554 -0.055 0.000 2.848 83 T HA 0.680 5.030 4.350 0.001 0.000 0.285 83 T C 0.074 174.566 174.700 -0.346 0.000 0.995 83 T CA -0.094 61.840 62.100 -0.276 0.000 0.970 83 T CB 1.815 70.333 68.868 -0.582 0.000 0.976 83 T HN 1.230 nan 8.240 nan 0.000 0.441 84 G N 1.808 110.423 108.800 -0.309 0.000 2.417 84 G HA2 0.582 4.543 3.960 0.001 0.000 0.320 84 G HA3 0.582 4.543 3.960 0.001 0.000 0.320 84 G C -0.962 173.786 174.900 -0.253 0.000 1.204 84 G CA -0.642 44.355 45.100 -0.173 0.000 0.923 84 G HN 0.578 nan 8.290 nan 0.000 0.466 85 W N 1.335 122.403 121.300 -0.385 0.000 2.551 85 W HA 0.564 5.224 4.660 0.001 0.000 0.330 85 W C -0.476 175.826 176.519 -0.362 0.000 1.063 85 W CA -0.514 56.576 57.345 -0.425 0.000 1.222 85 W CB 2.727 31.567 29.460 -1.034 0.000 1.349 85 W HN 0.348 nan 8.180 nan 0.000 0.536 86 T N 1.064 115.670 114.554 0.088 0.000 2.952 86 T HA 0.721 5.071 4.350 0.001 0.000 0.305 86 T C 0.012 174.823 174.700 0.185 0.000 1.064 86 T CA -0.370 61.797 62.100 0.111 0.000 1.008 86 T CB 2.327 71.251 68.868 0.094 0.000 1.078 86 T HN 0.742 nan 8.240 nan 0.000 0.459 87 G N 1.378 110.334 108.800 0.261 0.000 2.441 87 G HA2 0.549 4.510 3.960 0.001 0.000 0.225 87 G HA3 0.549 4.510 3.960 0.001 0.000 0.225 87 G C -2.309 172.858 174.900 0.444 0.000 1.200 87 G CA -0.569 44.704 45.100 0.288 0.000 0.947 87 G HN 0.964 nan 8.290 nan 0.000 0.484 88 Y N -1.854 118.600 120.300 0.257 0.000 2.592 88 Y HA 0.839 5.389 4.550 0.001 0.000 0.334 88 Y C -0.082 175.858 175.900 0.067 0.000 1.136 88 Y CA -1.226 56.952 58.100 0.130 0.000 1.042 88 Y CB 1.030 39.461 38.460 -0.050 0.000 1.325 88 Y HN 1.221 nan 8.280 nan 0.000 0.457 89 A N 2.627 125.500 122.820 0.088 0.000 2.316 89 A HA 0.734 5.055 4.320 0.001 0.000 0.284 89 A C -0.585 176.976 177.584 -0.038 0.000 1.115 89 A CA -0.277 51.661 52.037 -0.166 0.000 0.812 89 A CB 0.891 19.496 19.000 -0.658 0.000 1.064 89 A HN 0.929 nan 8.150 nan 0.000 0.489 90 Q N 0.270 120.022 119.800 -0.079 0.000 2.522 90 Q HA 0.597 4.938 4.340 0.001 0.000 0.285 90 Q C -1.547 174.424 176.000 -0.048 0.000 0.982 90 Q CA -0.879 54.930 55.803 0.010 0.000 0.805 90 Q CB 1.454 30.287 28.738 0.158 0.000 1.457 90 Q HN 0.577 nan 8.270 nan 0.000 0.394 91 V N 2.107 122.017 119.914 -0.008 0.000 2.655 91 V HA 0.181 4.301 4.120 0.001 0.000 0.300 91 V C -0.748 175.354 176.094 0.013 0.000 1.044 91 V CA 0.573 62.869 62.300 -0.007 0.000 1.095 91 V CB 0.812 32.644 31.823 0.016 0.000 0.952 91 V HN 0.864 nan 8.190 nan 0.000 0.485 92 N N 4.422 123.128 118.700 0.010 0.000 2.690 92 N HA 0.522 5.262 4.740 0.001 0.000 0.255 92 N C 0.108 175.631 175.510 0.021 0.000 1.195 92 N CA 0.711 53.776 53.050 0.025 0.000 0.790 92 N CB 1.097 39.607 38.487 0.038 0.000 1.216 92 N HN 1.011 nan 8.380 nan 0.000 0.528 93 G N 3.070 111.882 108.800 0.020 0.000 2.595 93 G HA2 -0.371 3.589 3.960 0.001 0.000 0.297 93 G HA3 -0.371 3.589 3.960 0.001 0.000 0.297 93 G C 0.539 175.447 174.900 0.013 0.000 1.181 93 G CA 0.324 45.434 45.100 0.017 0.000 0.963 93 G HN 0.543 nan 8.290 nan 0.000 0.541 94 N N 1.503 120.210 118.700 0.012 0.000 2.220 94 N HA 0.054 4.795 4.740 0.001 0.000 0.195 94 N C 0.736 176.247 175.510 0.000 0.000 1.123 94 N CA 0.348 53.403 53.050 0.007 0.000 0.874 94 N CB 0.133 38.625 38.487 0.008 0.000 0.995 94 N HN 0.506 nan 8.380 nan 0.000 0.498 95 N N -0.593 118.110 118.700 0.006 0.000 2.408 95 N HA 0.127 4.867 4.740 0.001 0.000 0.260 95 N C -1.008 174.482 175.510 -0.033 0.000 1.242 95 N CA 0.365 53.417 53.050 0.004 0.000 0.959 95 N CB 0.979 39.492 38.487 0.042 0.000 1.201 95 N HN -0.243 nan 8.380 nan 0.000 0.511 96 T N 0.795 115.308 114.554 -0.068 0.000 2.807 96 T HA 0.324 4.675 4.350 0.001 0.000 0.279 96 T C -0.959 173.782 174.700 0.068 0.000 0.993 96 T CA -0.629 61.377 62.100 -0.158 0.000 0.970 96 T CB 0.732 69.311 68.868 -0.481 0.000 0.950 96 T HN 0.594 nan 8.240 nan 0.000 0.441 97 E N 2.918 123.139 120.200 0.034 0.000 2.277 97 E HA 0.654 5.005 4.350 0.001 0.000 0.266 97 E C -1.176 175.447 176.600 0.038 0.000 0.901 97 E CA -1.055 55.440 56.400 0.158 0.000 0.782 97 E CB 1.665 31.439 29.700 0.122 0.000 1.228 97 E HN 0.459 nan 8.360 nan 0.000 0.424 98 I N 2.282 122.909 120.570 0.095 0.000 2.354 98 I HA 0.223 4.394 4.170 0.001 0.000 0.286 98 I C -0.760 175.410 176.117 0.089 0.000 1.007 98 I CA -1.227 60.083 61.300 0.016 0.000 1.167 98 I CB 1.729 39.673 38.000 -0.094 0.000 1.320 98 I HN 0.345 nan 8.210 nan 0.000 0.458 99 V N 5.554 125.372 119.914 -0.161 0.000 2.406 99 V HA 0.423 4.543 4.120 0.001 0.000 0.272 99 V C 0.479 176.463 176.094 -0.184 0.000 1.043 99 V CA -0.185 61.974 62.300 -0.235 0.000 0.915 99 V CB 1.273 32.760 31.823 -0.561 0.000 0.988 99 V HN 0.880 nan 8.190 nan 0.000 0.466 100 T N 1.330 115.948 114.554 0.106 0.000 2.906 100 T HA 0.652 5.003 4.350 0.001 0.000 0.295 100 T C -0.432 174.383 174.700 0.192 0.000 1.075 100 T CA -0.720 61.511 62.100 0.218 0.000 1.005 100 T CB 1.988 71.164 68.868 0.513 0.000 1.136 100 T HN 0.405 nan 8.240 nan 0.000 0.498 101 S N 1.872 117.654 115.700 0.138 0.000 2.472 101 S HA 0.740 5.211 4.470 0.001 0.000 0.303 101 S C -0.826 173.791 174.600 0.028 0.000 1.099 101 S CA -0.980 57.218 58.200 -0.004 0.000 1.077 101 S CB 0.461 63.646 63.200 -0.026 0.000 1.031 101 S HN 0.738 nan 8.310 nan 0.000 0.487 102 W N 1.940 123.167 121.300 -0.122 0.000 2.882 102 W HA 0.629 5.289 4.660 0.001 0.000 0.345 102 W C -1.119 175.244 176.519 -0.260 0.000 1.125 102 W CA -0.878 56.258 57.345 -0.347 0.000 1.167 102 W CB 0.837 29.831 29.460 -0.777 0.000 1.431 102 W HN 0.359 nan 8.180 nan 0.000 0.543 103 N N 1.729 120.507 118.700 0.129 0.000 2.238 103 N HA 0.517 5.257 4.740 0.001 0.000 0.302 103 N C -1.860 173.750 175.510 0.167 0.000 1.072 103 N CA -0.632 52.504 53.050 0.144 0.000 0.792 103 N CB 2.808 41.309 38.487 0.023 0.000 1.425 103 N HN 0.464 nan 8.380 nan 0.000 0.478 104 L N 1.560 122.934 121.223 0.251 0.000 2.343 104 L HA 0.755 5.096 4.340 0.001 0.000 0.278 104 L C -0.887 176.130 176.870 0.245 0.000 0.996 104 L CA -0.720 54.214 54.840 0.157 0.000 0.831 104 L CB 1.177 43.289 42.059 0.087 0.000 1.232 104 L HN 0.607 nan 8.230 nan 0.000 0.413 105 A N 5.133 128.065 122.820 0.188 0.000 2.292 105 A HA 0.778 5.098 4.320 0.001 0.000 0.319 105 A C -1.395 176.329 177.584 0.234 0.000 1.206 105 A CA -0.270 51.861 52.037 0.157 0.000 0.835 105 A CB 0.392 19.430 19.000 0.063 0.000 1.164 105 A HN 0.931 nan 8.150 nan 0.000 0.505 106 Y N -0.757 119.549 120.300 0.011 0.000 2.670 106 Y HA 0.713 5.263 4.550 0.001 0.000 0.334 106 Y C -0.696 175.205 175.900 0.002 0.000 1.185 106 Y CA -1.457 56.646 58.100 0.004 0.000 1.053 106 Y CB 0.871 39.319 38.460 -0.020 0.000 1.298 106 Y HN 0.504 nan 8.280 nan 0.000 0.459 107 E N 1.269 121.501 120.200 0.054 0.000 2.052 107 E HA 0.523 4.874 4.350 0.001 0.000 0.283 107 E C 0.064 176.677 176.600 0.022 0.000 1.071 107 E CA 0.209 56.590 56.400 -0.032 0.000 0.851 107 E CB 0.506 30.226 29.700 0.033 0.000 1.066 107 E HN 0.955 nan 8.360 nan 0.000 0.396 108 G N 2.184 110.882 108.800 -0.170 0.000 2.583 108 G HA2 0.390 4.350 3.960 0.001 0.000 0.280 108 G HA3 0.390 4.350 3.960 0.001 0.000 0.280 108 G C 0.911 175.813 174.900 0.003 0.000 1.376 108 G CA -0.292 44.802 45.100 -0.010 0.000 1.043 108 G HN 0.609 nan 8.290 nan 0.000 0.538 109 G N -0.051 108.766 108.800 0.028 0.000 2.529 109 G HA2 -0.181 3.779 3.960 0.001 0.000 0.219 109 G HA3 -0.181 3.779 3.960 0.001 0.000 0.219 109 G C 1.526 176.422 174.900 -0.006 0.000 1.177 109 G CA 1.929 47.039 45.100 0.016 0.000 0.773 109 G HN 1.196 nan 8.290 nan 0.000 0.573 110 S N -0.336 115.351 115.700 -0.023 0.000 2.561 110 S HA 0.573 5.044 4.470 0.001 0.000 0.245 110 S C 0.672 175.246 174.600 -0.045 0.000 1.001 110 S CA 0.423 58.606 58.200 -0.028 0.000 1.002 110 S CB 0.314 63.500 63.200 -0.023 0.000 0.805 110 S HN 1.618 nan 8.310 nan 0.000 0.458 111 G N 1.492 110.256 108.800 -0.060 0.000 2.362 111 G HA2 0.099 4.060 3.960 0.001 0.000 0.517 111 G HA3 0.099 4.060 3.960 0.001 0.000 0.517 111 G C -3.424 171.398 174.900 -0.130 0.000 1.256 111 G CA -1.149 43.907 45.100 -0.072 0.000 1.027 111 G HN 0.193 nan 8.290 nan 0.000 0.491 112 P HA 0.459 nan 4.420 nan 0.000 0.264 112 P C 0.058 177.208 177.300 -0.251 0.000 1.183 112 P CA 1.134 64.126 63.100 -0.181 0.000 0.763 112 P CB 1.079 32.715 31.700 -0.107 0.000 0.807 113 A N 3.216 125.775 122.820 -0.436 0.000 2.532 113 A HA 0.840 5.161 4.320 0.001 0.000 0.290 113 A C -1.268 176.120 177.584 -0.326 0.000 1.143 113 A CA -0.641 51.137 52.037 -0.432 0.000 0.728 113 A CB 1.200 19.828 19.000 -0.619 0.000 1.317 113 A HN 0.422 nan 8.150 nan 0.000 0.414 114 I N 0.872 121.376 120.570 -0.109 0.000 2.500 114 I HA 0.336 4.506 4.170 0.001 0.000 0.286 114 I C -0.360 175.836 176.117 0.132 0.000 1.063 114 I CA -0.117 61.211 61.300 0.047 0.000 1.062 114 I CB 1.975 39.982 38.000 0.012 0.000 1.223 114 I HN 0.850 nan 8.210 nan 0.000 0.435 115 E N 6.452 126.815 120.200 0.272 0.000 2.214 115 E HA 0.456 4.807 4.350 0.001 0.000 0.274 115 E C -1.171 175.491 176.600 0.104 0.000 0.977 115 E CA -0.539 55.989 56.400 0.212 0.000 0.827 115 E CB 1.502 31.377 29.700 0.292 0.000 1.130 115 E HN 0.518 nan 8.360 nan 0.000 0.394 116 Q N 1.325 121.049 119.800 -0.127 0.000 2.301 116 Q HA 0.688 5.029 4.340 0.001 0.000 0.267 116 Q C -0.432 174.959 176.000 -1.015 0.000 1.035 116 Q CA -0.986 54.552 55.803 -0.440 0.000 0.856 116 Q CB 2.285 30.849 28.738 -0.290 0.000 1.337 116 Q HN 0.714 nan 8.270 nan 0.000 0.450 117 G N 0.482 108.216 108.800 -1.776 0.000 2.619 117 G HA2 0.401 4.361 3.960 0.001 0.000 0.305 117 G HA3 0.401 4.361 3.960 0.001 0.000 0.305 117 G C -1.768 172.291 174.900 -1.402 0.000 1.330 117 G CA -0.539 43.480 45.100 -1.800 0.000 0.789 117 G HN 0.408 nan 8.290 nan 0.000 0.487 118 Q N -0.166 119.245 119.800 -0.647 0.000 2.347 118 Q HA 0.522 4.862 4.340 0.001 0.000 0.271 118 Q C -1.875 174.268 176.000 0.239 0.000 1.064 118 Q CA -0.808 54.900 55.803 -0.159 0.000 0.800 118 Q CB 2.956 31.643 28.738 -0.085 0.000 1.304 118 Q HN 0.419 nan 8.270 nan 0.000 0.438 119 D N 1.026 121.659 120.400 0.387 0.000 2.738 119 D HA 0.439 5.080 4.640 0.001 0.000 0.237 119 D C -1.184 175.197 176.300 0.135 0.000 1.123 119 D CA -0.197 53.982 54.000 0.299 0.000 0.856 119 D CB 2.363 43.450 40.800 0.478 0.000 1.552 119 D HN 0.256 nan 8.370 nan 0.000 0.480 120 T N 1.840 116.364 114.554 -0.049 0.000 2.809 120 T HA 0.475 4.826 4.350 0.001 0.000 0.284 120 T C -0.582 174.070 174.700 -0.079 0.000 0.992 120 T CA -0.469 61.644 62.100 0.022 0.000 0.957 120 T CB 0.294 69.189 68.868 0.044 0.000 0.942 120 T HN 0.046 nan 8.240 nan 0.000 0.439 121 F N 2.582 122.625 119.950 0.155 0.000 2.420 121 F HA 0.476 5.004 4.527 0.001 0.000 0.342 121 F C 0.713 176.707 175.800 0.324 0.000 1.113 121 F CA -1.059 57.074 58.000 0.223 0.000 1.059 121 F CB 1.206 40.327 39.000 0.202 0.000 1.128 121 F HN 0.197 nan 8.300 nan 0.000 0.475 122 Q N 2.454 122.525 119.800 0.453 0.000 2.245 122 Q HA 0.185 4.526 4.340 0.001 0.000 0.256 122 Q C -0.862 175.317 176.000 0.299 0.000 0.942 122 Q CA -0.890 55.117 55.803 0.340 0.000 0.896 122 Q CB 2.000 30.825 28.738 0.144 0.000 1.272 122 Q HN 0.735 nan 8.270 nan 0.000 0.442 123 Y N 1.365 121.597 120.300 -0.114 0.000 2.511 123 Y HA 0.207 4.758 4.550 0.001 0.000 0.332 123 Y C -0.479 175.171 175.900 -0.416 0.000 1.177 123 Y CA 0.007 57.645 58.100 -0.769 0.000 1.422 123 Y CB 0.706 38.646 38.460 -0.866 0.000 1.271 123 Y HN 0.372 nan 8.280 nan 0.000 0.550 124 V N 9.393 128.587 119.914 -1.201 0.000 2.444 124 V HA 0.522 4.643 4.120 0.001 0.000 0.294 124 V C -2.357 173.027 176.094 -1.183 0.000 1.022 124 V CA -2.361 59.409 62.300 -0.883 0.000 0.850 124 V CB 1.593 33.156 31.823 -0.433 0.000 0.992 124 V HN 0.833 nan 8.190 nan 0.000 0.426 125 P HA 0.237 nan 4.420 nan 0.000 0.274 125 P C -0.359 176.770 177.300 -0.285 0.000 1.246 125 P CA -0.046 62.767 63.100 -0.477 0.000 0.795 125 P CB 0.525 32.126 31.700 -0.165 0.000 1.006 126 T N 1.120 115.582 114.554 -0.154 0.000 2.851 126 T HA 0.173 4.524 4.350 0.001 0.000 0.298 126 T C 0.371 175.023 174.700 -0.080 0.000 0.977 126 T CA 0.165 62.201 62.100 -0.106 0.000 1.126 126 T CB -0.381 68.454 68.868 -0.056 0.000 0.916 126 T HN 0.282 nan 8.240 nan 0.000 0.529 127 T N 4.820 119.328 114.554 -0.077 0.000 2.814 127 T HA 0.136 4.487 4.350 0.001 0.000 0.297 127 T C 0.316 174.992 174.700 -0.040 0.000 0.956 127 T CA -0.496 61.570 62.100 -0.056 0.000 1.123 127 T CB 0.373 69.208 68.868 -0.055 0.000 0.902 127 T HN 0.421 nan 8.240 nan 0.000 0.528 128 E N 3.506 123.687 120.200 -0.031 0.000 2.146 128 E HA 0.266 4.617 4.350 0.001 0.000 0.282 128 E C -0.262 176.325 176.600 -0.020 0.000 0.989 128 E CA -0.517 55.869 56.400 -0.023 0.000 0.799 128 E CB 1.125 30.814 29.700 -0.018 0.000 1.088 128 E HN 0.402 nan 8.360 nan 0.000 0.397 129 N N 2.336 121.025 118.700 -0.019 0.000 2.314 129 N HA 0.078 4.819 4.740 0.001 0.000 0.294 129 N C 0.597 176.099 175.510 -0.013 0.000 1.029 129 N CA -0.376 52.664 53.050 -0.016 0.000 0.845 129 N CB 1.687 40.163 38.487 -0.018 0.000 1.321 129 N HN 0.317 nan 8.380 nan 0.000 0.481 130 K N 1.136 121.529 120.400 -0.011 0.000 2.103 130 K HA -0.105 4.216 4.320 0.001 0.000 0.207 130 K C 0.099 176.694 176.600 -0.009 0.000 1.048 130 K CA 1.215 57.496 56.287 -0.009 0.000 0.930 130 K CB 0.045 32.540 32.500 -0.009 0.000 0.716 130 K HN 0.704 nan 8.250 nan 0.000 0.444 131 S N -2.639 113.055 115.700 -0.009 0.000 2.655 131 S HA 0.135 4.606 4.470 0.001 0.000 0.266 131 S C 0.124 174.719 174.600 -0.010 0.000 1.149 131 S CA -0.959 57.236 58.200 -0.009 0.000 0.818 131 S CB 0.700 63.895 63.200 -0.007 0.000 1.130 131 S HN 0.036 nan 8.310 nan 0.000 0.476 132 L N 0.404 121.622 121.223 -0.009 0.000 2.145 132 L HA 0.410 4.750 4.340 0.001 0.000 0.201 132 L C 0.004 176.869 176.870 -0.008 0.000 1.075 132 L CA 1.143 55.977 54.840 -0.009 0.000 0.773 132 L CB -0.562 41.492 42.059 -0.008 0.000 0.936 132 L HN 0.771 nan 8.230 nan 0.000 0.451 133 L N -0.862 120.357 121.223 -0.007 0.000 2.350 133 L HA 0.515 4.856 4.340 0.001 0.000 0.275 133 L C -0.058 176.808 176.870 -0.007 0.000 1.099 133 L CA -0.587 54.249 54.840 -0.007 0.000 0.808 133 L CB -0.271 41.784 42.059 -0.006 0.000 1.149 133 L HN -0.112 nan 8.230 nan 0.000 0.442 134 K N 0.000 120.396 120.400 -0.006 0.000 2.780 134 K HA 0.000 4.321 4.320 0.001 0.000 0.191 134 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 134 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543