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 2gy9_1_I DATA FIRST_RESID 4 DATA SEQUENCE QYYGTGRRKS SAARVFIKPG NGKIVINQRS LEQYFGRETA RMVVRQPLEL DATA SEQUENCE VDMVEKLDLY ITVKGGGISG QAGAIRHGIT RALMEYDESL RSELRKAGFV DATA SEQUENCE TRDARQVERK KVGLRKARRR PQFSKR 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.715 176.000 -0.475 0.000 1.003 4 Q CA 0.000 55.707 55.803 -0.159 0.000 1.022 4 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 5 Y N 0.660 121.021 120.300 0.102 0.000 2.553 5 Y HA 0.642 5.192 4.550 -0.000 0.000 0.347 5 Y C -1.147 174.777 175.900 0.040 0.000 1.019 5 Y CA -0.754 57.392 58.100 0.077 0.000 1.032 5 Y CB 1.817 40.317 38.460 0.066 0.000 1.284 5 Y HN 0.625 nan 8.280 nan 0.000 0.466 6 Y N 0.092 120.374 120.300 -0.030 0.000 2.570 6 Y HA 0.874 5.423 4.550 -0.000 0.000 0.345 6 Y C -0.669 175.117 175.900 -0.190 0.000 1.014 6 Y CA -1.253 56.678 58.100 -0.282 0.000 1.063 6 Y CB 2.405 40.574 38.460 -0.485 0.000 1.272 6 Y HN 0.696 nan 8.280 nan 0.000 0.477 7 G N 2.103 110.175 108.800 -1.213 0.000 2.741 7 G HA2 0.391 4.351 3.960 -0.000 0.000 0.293 7 G HA3 0.391 4.351 3.960 -0.000 0.000 0.293 7 G C -0.305 173.966 174.900 -1.048 0.000 1.457 7 G CA -0.315 44.298 45.100 -0.813 0.000 1.098 7 G HN 0.687 nan 8.290 nan 0.000 0.536 8 T N 1.117 115.374 114.554 -0.496 0.000 2.612 8 T HA 0.308 4.658 4.350 -0.000 0.000 0.259 8 T C 1.480 176.132 174.700 -0.080 0.000 1.065 8 T CA 1.713 63.717 62.100 -0.160 0.000 1.167 8 T CB -0.768 68.164 68.868 0.108 0.000 0.863 8 T HN 2.145 nan 8.240 nan 0.000 0.407 9 G N 1.813 110.657 108.800 0.073 0.000 3.277 9 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.684 9 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.684 9 G C -0.743 174.249 174.900 0.154 0.000 0.923 9 G CA -0.690 44.540 45.100 0.215 0.000 0.779 9 G HN 0.570 nan 8.290 nan 0.000 0.508 10 R N 0.707 121.278 120.500 0.119 0.000 2.626 10 R HA 0.807 5.147 4.340 -0.000 0.000 0.274 10 R C -0.456 175.827 176.300 -0.027 0.000 1.031 10 R CA -1.171 54.947 56.100 0.030 0.000 0.898 10 R CB 2.328 32.639 30.300 0.019 0.000 1.222 10 R HN 0.721 nan 8.270 nan 0.000 0.455 11 R N 2.094 122.593 120.500 -0.001 0.000 2.560 11 R HA 0.279 4.619 4.340 -0.000 0.000 0.267 11 R C -0.568 175.736 176.300 0.007 0.000 1.150 11 R CA -0.467 55.628 56.100 -0.009 0.000 0.997 11 R CB 0.496 30.799 30.300 0.006 0.000 1.250 11 R HN 0.747 nan 8.270 nan 0.000 0.433 12 K N 1.195 121.594 120.400 -0.001 0.000 6.395 12 K HA -0.285 4.035 4.320 -0.000 0.000 0.314 12 K C -0.425 176.182 176.600 0.012 0.000 0.630 12 K CA 2.340 58.631 56.287 0.006 0.000 1.058 12 K CB -1.761 30.747 32.500 0.013 0.000 0.792 12 K HN 0.814 nan 8.250 nan 0.000 0.909 13 S N 0.445 116.158 115.700 0.022 0.000 2.665 13 S HA 0.528 4.998 4.470 -0.000 0.000 0.235 13 S C -0.962 173.660 174.600 0.037 0.000 1.084 13 S CA -0.571 57.645 58.200 0.026 0.000 1.151 13 S CB 1.166 64.380 63.200 0.024 0.000 1.151 13 S HN 0.312 nan 8.310 nan 0.000 0.461 14 S N 1.037 116.761 115.700 0.041 0.000 2.540 14 S HA 0.855 5.325 4.470 -0.000 0.000 0.275 14 S C -0.784 173.849 174.600 0.055 0.000 1.123 14 S CA -0.714 57.518 58.200 0.055 0.000 0.907 14 S CB 1.812 65.055 63.200 0.071 0.000 1.081 14 S HN 0.906 nan 8.310 nan 0.000 0.476 15 A N 1.562 124.417 122.820 0.058 0.000 2.343 15 A HA 0.883 5.203 4.320 -0.000 0.000 0.316 15 A C -0.518 177.099 177.584 0.056 0.000 1.104 15 A CA -0.788 51.285 52.037 0.061 0.000 0.768 15 A CB 1.094 20.135 19.000 0.068 0.000 1.213 15 A HN 1.198 nan 8.150 nan 0.000 0.456 16 A N 3.405 126.252 122.820 0.045 0.000 2.545 16 A HA 0.574 4.894 4.320 -0.000 0.000 0.300 16 A C -0.039 177.532 177.584 -0.021 0.000 1.252 16 A CA -0.618 51.432 52.037 0.021 0.000 0.753 16 A CB 0.336 19.355 19.000 0.031 0.000 1.144 16 A HN 0.819 nan 8.150 nan 0.000 0.457 17 R N 0.878 121.394 120.500 0.026 0.000 2.489 17 R HA 0.332 4.672 4.340 -0.000 0.000 0.287 17 R C -0.733 175.533 176.300 -0.057 0.000 1.053 17 R CA 0.092 56.170 56.100 -0.037 0.000 1.036 17 R CB 0.760 31.320 30.300 0.433 0.000 0.966 17 R HN 0.365 nan 8.270 nan 0.000 0.432 18 V N 5.482 125.161 119.914 -0.391 0.000 2.350 18 V HA 0.255 4.375 4.120 -0.000 0.000 0.285 18 V C -0.739 175.233 176.094 -0.204 0.000 1.014 18 V CA -0.566 61.631 62.300 -0.172 0.000 0.831 18 V CB 0.919 32.621 31.823 -0.201 0.000 1.000 18 V HN 0.536 nan 8.190 nan 0.000 0.433 19 F N 5.072 125.047 119.950 0.040 0.000 2.291 19 F HA 0.518 5.045 4.527 -0.000 0.000 0.368 19 F C 0.526 176.401 175.800 0.126 0.000 1.085 19 F CA -0.764 57.328 58.000 0.154 0.000 1.165 19 F CB 0.490 39.643 39.000 0.256 0.000 1.429 19 F HN 0.281 nan 8.300 nan 0.000 0.503 20 I N 4.155 124.852 120.570 0.212 0.000 2.556 20 I HA 0.130 4.300 4.170 -0.000 0.000 0.284 20 I C -0.092 176.150 176.117 0.209 0.000 1.114 20 I CA 0.173 61.571 61.300 0.163 0.000 1.418 20 I CB 0.571 38.625 38.000 0.089 0.000 1.394 20 I HN 0.461 nan 8.210 nan 0.000 0.552 21 K N 6.898 127.377 120.400 0.132 0.000 2.553 21 K HA 0.385 4.705 4.320 -0.000 0.000 0.250 21 K C -2.676 173.951 176.600 0.044 0.000 0.953 21 K CA -1.823 54.529 56.287 0.108 0.000 0.800 21 K CB 2.038 34.594 32.500 0.094 0.000 1.243 21 K HN 0.164 nan 8.250 nan 0.000 0.435 22 P HA 0.037 nan 4.420 nan 0.000 0.262 22 P C -0.280 177.021 177.300 0.001 0.000 1.199 22 P CA 0.324 63.418 63.100 -0.010 0.000 0.763 22 P CB 0.812 32.519 31.700 0.011 0.000 0.790 23 G N 2.298 111.093 108.800 -0.009 0.000 2.500 23 G HA2 0.041 4.001 3.960 -0.000 0.000 0.299 23 G HA3 0.041 4.001 3.960 -0.000 0.000 0.299 23 G C 0.437 175.334 174.900 -0.005 0.000 1.242 23 G CA -0.366 44.733 45.100 -0.002 0.000 0.859 23 G HN 0.421 nan 8.290 nan 0.000 0.481 24 N N -0.851 117.849 118.700 -0.000 0.000 1.997 24 N HA 0.148 4.888 4.740 -0.000 0.000 0.198 24 N C 1.462 176.971 175.510 -0.003 0.000 1.070 24 N CA 2.400 55.450 53.050 -0.000 0.000 0.864 24 N CB -0.039 38.450 38.487 0.003 0.000 1.066 24 N HN 1.236 nan 8.380 nan 0.000 0.425 25 G N -0.091 108.710 108.800 0.002 0.000 4.681 25 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.220 25 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.220 25 G C -0.944 173.962 174.900 0.010 0.000 0.713 25 G CA -0.383 44.717 45.100 0.000 0.000 1.021 25 G HN 0.566 nan 8.290 nan 0.000 0.751 26 K N 0.487 120.898 120.400 0.018 0.000 2.143 26 K HA 0.802 5.122 4.320 -0.000 0.000 0.272 26 K C -0.784 175.840 176.600 0.041 0.000 1.001 26 K CA -0.669 55.635 56.287 0.028 0.000 0.915 26 K CB 1.879 34.395 32.500 0.027 0.000 1.047 26 K HN -0.045 nan 8.250 nan 0.000 0.458 27 I N 1.897 122.495 120.570 0.047 0.000 2.693 27 I HA 0.247 4.417 4.170 -0.000 0.000 0.303 27 I C -0.884 175.264 176.117 0.051 0.000 1.025 27 I CA -0.969 60.365 61.300 0.056 0.000 1.086 27 I CB 2.258 40.289 38.000 0.051 0.000 1.268 27 I HN 0.421 nan 8.210 nan 0.000 0.440 28 V N 5.780 125.725 119.914 0.051 0.000 2.376 28 V HA 0.409 4.529 4.120 -0.000 0.000 0.287 28 V C -0.420 175.583 176.094 -0.152 0.000 1.015 28 V CA -0.524 61.784 62.300 0.013 0.000 0.834 28 V CB 1.316 33.235 31.823 0.159 0.000 1.001 28 V HN 0.352 nan 8.190 nan 0.000 0.428 29 I N 4.721 125.165 120.570 -0.210 0.000 2.291 29 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 29 I C 0.477 176.288 176.117 -0.510 0.000 1.050 29 I CA -0.291 60.747 61.300 -0.436 0.000 1.245 29 I CB 0.055 37.684 38.000 -0.619 0.000 1.405 29 I HN 0.775 nan 8.210 nan 0.000 0.478 30 N N 5.522 123.943 118.700 -0.464 0.000 2.727 30 N HA -0.236 4.504 4.740 -0.000 0.000 0.251 30 N C 0.329 175.742 175.510 -0.162 0.000 1.040 30 N CA 0.711 53.567 53.050 -0.323 0.000 0.712 30 N CB -1.087 37.179 38.487 -0.367 0.000 0.912 30 N HN 0.677 nan 8.380 nan 0.000 0.545 31 Q N -3.627 116.120 119.800 -0.089 0.000 2.406 31 Q HA -0.308 4.032 4.340 -0.000 0.000 0.236 31 Q C -0.504 175.492 176.000 -0.007 0.000 0.799 31 Q CA 1.388 57.200 55.803 0.014 0.000 1.286 31 Q CB -0.726 28.026 28.738 0.022 0.000 1.615 31 Q HN 0.635 nan 8.270 nan 0.000 0.621 32 R N 0.103 120.573 120.500 -0.050 0.000 2.686 32 R HA 0.522 4.862 4.340 -0.000 0.000 0.286 32 R C -0.274 176.012 176.300 -0.023 0.000 0.969 32 R CA -0.463 55.625 56.100 -0.020 0.000 0.898 32 R CB 1.943 32.249 30.300 0.010 0.000 1.183 32 R HN 0.044 nan 8.270 nan 0.000 0.456 33 S N 1.256 116.963 115.700 0.011 0.000 2.560 33 S HA -0.025 4.445 4.470 -0.000 0.000 0.276 33 S C 1.524 176.148 174.600 0.041 0.000 1.350 33 S CA -0.377 57.839 58.200 0.027 0.000 1.024 33 S CB 0.417 63.638 63.200 0.035 0.000 0.864 33 S HN 0.456 nan 8.310 nan 0.000 0.536 34 L N 3.302 124.570 121.223 0.075 0.000 1.970 34 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 34 L C 2.675 179.667 176.870 0.202 0.000 1.071 34 L CA 1.753 56.691 54.840 0.164 0.000 0.751 34 L CB -1.050 41.114 42.059 0.176 0.000 0.889 34 L HN 0.595 nan 8.230 nan 0.000 0.432 35 E N 0.085 120.369 120.200 0.140 0.000 2.118 35 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 35 E C 2.200 178.855 176.600 0.093 0.000 0.992 35 E CA 1.201 57.675 56.400 0.123 0.000 0.804 35 E CB -0.410 29.336 29.700 0.077 0.000 0.741 35 E HN 0.646 nan 8.360 nan 0.000 0.458 36 Q N -0.332 119.507 119.800 0.065 0.000 1.993 36 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 36 Q C 2.169 178.179 176.000 0.017 0.000 0.984 36 Q CA 1.556 57.381 55.803 0.037 0.000 0.837 36 Q CB -0.398 28.360 28.738 0.034 0.000 0.902 36 Q HN 0.275 nan 8.270 nan 0.000 0.423 37 Y N 0.603 120.802 120.300 -0.169 0.000 2.049 37 Y HA -0.203 4.347 4.550 -0.000 0.000 0.277 37 Y C 0.731 176.441 175.900 -0.317 0.000 1.143 37 Y CA 1.264 59.160 58.100 -0.341 0.000 1.115 37 Y CB -0.155 37.924 38.460 -0.634 0.000 0.975 37 Y HN -0.013 nan 8.280 nan 0.000 0.487 38 F N 1.406 121.407 119.950 0.085 0.000 2.669 38 F HA 0.310 4.837 4.527 -0.000 0.000 0.353 38 F C 0.970 176.761 175.800 -0.016 0.000 1.192 38 F CA -0.541 57.455 58.000 -0.007 0.000 1.317 38 F CB -0.620 38.420 39.000 0.066 0.000 1.652 38 F HN 0.014 nan 8.300 nan 0.000 0.608 39 G N 0.990 109.826 108.800 0.059 0.000 2.372 39 G HA2 0.360 4.320 3.960 -0.000 0.000 0.286 39 G HA3 0.360 4.320 3.960 -0.000 0.000 0.286 39 G C 0.385 175.307 174.900 0.038 0.000 1.153 39 G CA -0.587 44.537 45.100 0.041 0.000 0.985 39 G HN 0.667 nan 8.290 nan 0.000 0.429 40 R N 0.683 121.211 120.500 0.047 0.000 3.246 40 R HA -0.164 4.176 4.340 -0.000 0.000 0.260 40 R C -0.102 176.217 176.300 0.031 0.000 1.034 40 R CA 1.003 57.121 56.100 0.031 0.000 0.691 40 R CB -1.436 28.874 30.300 0.016 0.000 1.186 40 R HN 0.694 nan 8.270 nan 0.000 0.416 41 E N 0.102 120.329 120.200 0.044 0.000 2.731 41 E HA 0.155 4.505 4.350 -0.000 0.000 0.248 41 E C 0.414 177.018 176.600 0.006 0.000 1.084 41 E CA -0.250 56.168 56.400 0.030 0.000 0.776 41 E CB 0.763 30.497 29.700 0.056 0.000 1.404 41 E HN 0.206 nan 8.360 nan 0.000 0.395 42 T N 1.744 116.298 114.554 -0.000 0.000 2.755 42 T HA -0.312 4.038 4.350 -0.000 0.000 0.266 42 T C 1.697 176.379 174.700 -0.030 0.000 1.041 42 T CA 1.827 63.921 62.100 -0.010 0.000 1.147 42 T CB -0.109 68.755 68.868 -0.007 0.000 0.847 42 T HN 0.530 nan 8.240 nan 0.000 0.478 43 A N 2.269 125.064 122.820 -0.042 0.000 2.019 43 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 43 A C 2.290 179.791 177.584 -0.138 0.000 1.164 43 A CA 1.775 53.769 52.037 -0.071 0.000 0.644 43 A CB -0.660 18.301 19.000 -0.065 0.000 0.805 43 A HN 0.742 nan 8.150 nan 0.000 0.449 44 R N -0.982 119.414 120.500 -0.173 0.000 2.153 44 R HA -0.231 4.109 4.340 -0.000 0.000 0.252 44 R C 1.692 177.859 176.300 -0.222 0.000 1.158 44 R CA 1.978 57.889 56.100 -0.316 0.000 0.975 44 R CB -0.786 29.437 30.300 -0.128 0.000 0.871 44 R HN 0.372 nan 8.270 nan 0.000 0.450 45 M N 1.080 120.614 119.600 -0.109 0.000 2.108 45 M HA -0.112 4.368 4.480 -0.000 0.000 0.261 45 M C 2.409 178.660 176.300 -0.082 0.000 1.066 45 M CA 1.222 56.479 55.300 -0.071 0.000 1.107 45 M CB -1.015 31.564 32.600 -0.036 0.000 1.356 45 M HN 0.217 nan 8.290 nan 0.000 0.406 46 V N 0.556 120.422 119.914 -0.079 0.000 2.546 46 V HA -0.211 3.909 4.120 -0.000 0.000 0.254 46 V C 2.358 178.395 176.094 -0.094 0.000 1.076 46 V CA 1.453 63.723 62.300 -0.049 0.000 1.087 46 V CB -0.326 31.488 31.823 -0.015 0.000 0.674 46 V HN 0.257 nan 8.190 nan 0.000 0.470 47 V N 0.280 120.104 119.914 -0.151 0.000 2.392 47 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 47 V C 2.368 178.377 176.094 -0.142 0.000 1.059 47 V CA 2.510 64.714 62.300 -0.159 0.000 1.051 47 V CB -0.862 30.826 31.823 -0.225 0.000 0.658 47 V HN 0.549 nan 8.190 nan 0.000 0.455 48 R N -0.757 119.667 120.500 -0.126 0.000 2.359 48 R HA 0.101 4.441 4.340 -0.000 0.000 0.231 48 R C 2.053 178.253 176.300 -0.166 0.000 0.913 48 R CA -0.215 55.811 56.100 -0.123 0.000 1.075 48 R CB 0.042 30.299 30.300 -0.071 0.000 1.087 48 R HN 0.478 nan 8.270 nan 0.000 0.515 49 Q N 1.132 120.807 119.800 -0.208 0.000 2.030 49 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 49 Q C -0.735 175.017 176.000 -0.414 0.000 0.986 49 Q CA 1.706 57.369 55.803 -0.234 0.000 0.843 49 Q CB -1.104 27.545 28.738 -0.147 0.000 0.904 49 Q HN 0.310 nan 8.270 nan 0.000 0.420 50 P HA -0.159 nan 4.420 nan 0.000 0.218 50 P C 1.411 178.536 177.300 -0.293 0.000 1.146 50 P CA 1.182 63.867 63.100 -0.692 0.000 0.813 50 P CB -0.174 31.116 31.700 -0.684 0.000 0.778 51 L N -0.805 120.283 121.223 -0.224 0.000 2.217 51 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 51 L C 2.796 179.610 176.870 -0.093 0.000 1.107 51 L CA 1.092 55.850 54.840 -0.135 0.000 0.783 51 L CB -0.795 41.195 42.059 -0.114 0.000 0.919 51 L HN -0.007 nan 8.230 nan 0.000 0.442 52 E N 0.763 120.909 120.200 -0.091 0.000 2.046 52 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 52 E C 2.044 178.633 176.600 -0.019 0.000 0.982 52 E CA 1.135 57.509 56.400 -0.045 0.000 0.800 52 E CB -0.095 29.587 29.700 -0.032 0.000 0.756 52 E HN 0.144 nan 8.360 nan 0.000 0.449 53 L N 0.283 121.501 121.223 -0.009 0.000 1.971 53 L HA -0.192 4.148 4.340 -0.000 0.000 0.215 53 L C 2.498 179.378 176.870 0.016 0.000 1.072 53 L CA 2.074 56.933 54.840 0.032 0.000 0.758 53 L CB -1.317 40.793 42.059 0.085 0.000 0.889 53 L HN 0.304 nan 8.230 nan 0.000 0.433 54 V N -3.987 115.927 119.914 -0.001 0.000 3.573 54 V HA 0.072 4.192 4.120 -0.000 0.000 0.270 54 V C -0.186 175.906 176.094 -0.004 0.000 1.221 54 V CA -0.249 62.053 62.300 0.003 0.000 1.163 54 V CB -1.238 30.585 31.823 -0.000 0.000 0.847 54 V HN 0.546 nan 8.190 nan 0.000 0.468 55 D N 1.064 121.456 120.400 -0.014 0.000 3.763 55 D HA -0.151 4.489 4.640 -0.000 0.000 0.232 55 D C 0.330 176.614 176.300 -0.026 0.000 1.108 55 D CA 0.934 54.925 54.000 -0.016 0.000 1.117 55 D CB -0.248 40.550 40.800 -0.004 0.000 0.846 55 D HN 0.423 nan 8.370 nan 0.000 0.405 56 M N -0.090 119.483 119.600 -0.044 0.000 3.105 56 M HA 0.077 4.557 4.480 -0.000 0.000 0.157 56 M C 2.438 178.705 176.300 -0.054 0.000 1.882 56 M CA 0.803 56.066 55.300 -0.062 0.000 1.650 56 M CB -1.346 31.196 32.600 -0.096 0.000 0.973 56 M HN 0.287 nan 8.290 nan 0.000 0.629 57 V N 0.012 119.890 119.914 -0.060 0.000 0.657 57 V HA -0.471 3.649 4.120 -0.000 0.000 0.092 57 V C 1.623 177.697 176.094 -0.032 0.000 1.253 57 V CA 3.144 65.418 62.300 -0.042 0.000 3.207 57 V CB -1.926 29.877 31.823 -0.033 0.000 0.436 57 V HN 0.829 nan 8.190 nan 0.000 0.427 58 E N 0.903 121.088 120.200 -0.025 0.000 2.393 58 E HA -0.262 4.088 4.350 -0.000 0.000 0.201 58 E C 2.074 178.661 176.600 -0.022 0.000 1.025 58 E CA 1.674 58.064 56.400 -0.017 0.000 0.856 58 E CB -0.124 29.569 29.700 -0.012 0.000 0.771 58 E HN 0.846 nan 8.360 nan 0.000 0.526 59 K N -0.544 119.835 120.400 -0.036 0.000 2.370 59 K HA 0.088 4.408 4.320 -0.000 0.000 0.194 59 K C -0.368 176.192 176.600 -0.067 0.000 1.070 59 K CA -0.079 56.180 56.287 -0.047 0.000 0.998 59 K CB 0.482 32.949 32.500 -0.056 0.000 0.911 59 K HN -0.039 nan 8.250 nan 0.000 0.533 60 L N 1.145 122.325 121.223 -0.071 0.000 2.342 60 L HA 0.376 4.716 4.340 -0.000 0.000 0.271 60 L C -0.766 176.087 176.870 -0.029 0.000 1.008 60 L CA -0.632 54.165 54.840 -0.072 0.000 0.818 60 L CB 1.704 43.693 42.059 -0.116 0.000 1.296 60 L HN -0.039 nan 8.230 nan 0.000 0.427 61 D N 2.163 122.560 120.400 -0.004 0.000 2.505 61 D HA 0.548 5.188 4.640 -0.000 0.000 0.249 61 D C -1.442 174.892 176.300 0.057 0.000 1.082 61 D CA -0.263 53.751 54.000 0.024 0.000 0.839 61 D CB 1.454 42.270 40.800 0.027 0.000 1.317 61 D HN 0.348 nan 8.370 nan 0.000 0.497 62 L N 2.966 124.232 121.223 0.072 0.000 2.342 62 L HA 0.424 4.764 4.340 -0.000 0.000 0.271 62 L C -0.982 175.994 176.870 0.175 0.000 1.008 62 L CA -1.207 53.702 54.840 0.115 0.000 0.818 62 L CB 2.008 44.106 42.059 0.064 0.000 1.296 62 L HN 0.372 nan 8.230 nan 0.000 0.427 63 Y N 3.903 124.251 120.300 0.080 0.000 2.345 63 Y HA 0.552 5.102 4.550 -0.000 0.000 0.331 63 Y C -0.755 175.204 175.900 0.098 0.000 0.959 63 Y CA -0.900 57.222 58.100 0.037 0.000 1.204 63 Y CB 0.789 39.230 38.460 -0.031 0.000 1.135 63 Y HN 0.276 nan 8.280 nan 0.000 0.477 64 I N 4.826 125.181 120.570 -0.359 0.000 2.607 64 I HA 0.455 4.625 4.170 -0.000 0.000 0.305 64 I C -0.261 175.575 176.117 -0.469 0.000 0.995 64 I CA -0.671 60.463 61.300 -0.277 0.000 1.148 64 I CB 1.796 39.706 38.000 -0.150 0.000 1.323 64 I HN 0.559 nan 8.210 nan 0.000 0.461 65 T N 4.244 118.660 114.554 -0.229 0.000 2.985 65 T HA 0.415 4.764 4.350 -0.000 0.000 0.315 65 T C -0.662 173.987 174.700 -0.084 0.000 1.001 65 T CA -0.355 61.630 62.100 -0.193 0.000 1.016 65 T CB 1.566 70.391 68.868 -0.073 0.000 0.993 65 T HN 0.396 nan 8.240 nan 0.000 0.454 66 V N 4.529 124.366 119.914 -0.130 0.000 2.769 66 V HA 0.959 5.079 4.120 -0.000 0.000 0.312 66 V C -1.709 174.374 176.094 -0.018 0.000 1.061 66 V CA -0.693 61.578 62.300 -0.047 0.000 0.931 66 V CB 1.690 33.497 31.823 -0.028 0.000 1.010 66 V HN 0.831 nan 8.190 nan 0.000 0.433 67 K N 4.201 124.620 120.400 0.031 0.000 2.557 67 K HA 0.757 5.077 4.320 -0.000 0.000 0.261 67 K C -0.490 176.143 176.600 0.055 0.000 0.932 67 K CA 0.172 56.485 56.287 0.043 0.000 0.829 67 K CB 1.219 33.738 32.500 0.032 0.000 1.358 67 K HN 2.078 nan 8.250 nan 0.000 0.430 68 G N 0.496 109.330 108.800 0.058 0.000 2.690 68 G HA2 0.335 4.295 3.960 -0.000 0.000 0.686 68 G HA3 0.335 4.295 3.960 -0.000 0.000 0.686 68 G C 0.366 175.303 174.900 0.061 0.000 1.277 68 G CA 0.259 45.390 45.100 0.052 0.000 0.799 68 G HN 1.928 nan 8.290 nan 0.000 0.613 69 G N -0.565 108.265 108.800 0.050 0.000 2.601 69 G HA2 0.477 4.437 3.960 -0.000 0.000 0.252 69 G HA3 0.477 4.437 3.960 -0.000 0.000 0.252 69 G C 1.090 176.025 174.900 0.058 0.000 1.294 69 G CA 1.010 46.141 45.100 0.050 0.000 0.912 69 G HN 2.679 nan 8.290 nan 0.000 0.574 70 G N -2.001 106.837 108.800 0.062 0.000 2.568 70 G HA2 0.664 4.624 3.960 -0.000 0.000 0.313 70 G HA3 0.664 4.624 3.960 -0.000 0.000 0.313 70 G C 1.221 176.183 174.900 0.104 0.000 1.227 70 G CA -0.112 45.026 45.100 0.064 0.000 0.979 70 G HN 0.920 nan 8.290 nan 0.000 0.486 71 I N 0.182 120.812 120.570 0.100 0.000 2.185 71 I HA -0.266 3.904 4.170 -0.000 0.000 0.246 71 I C 2.988 179.220 176.117 0.191 0.000 1.088 71 I CA 1.891 63.305 61.300 0.190 0.000 1.347 71 I CB -0.098 37.971 38.000 0.115 0.000 1.041 71 I HN 0.524 nan 8.210 nan 0.000 0.415 72 S N 0.783 116.538 115.700 0.091 0.000 2.359 72 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 72 S C 2.122 176.749 174.600 0.046 0.000 1.035 72 S CA 1.789 60.015 58.200 0.043 0.000 1.018 72 S CB -0.710 62.504 63.200 0.023 0.000 0.876 72 S HN 0.570 nan 8.310 nan 0.000 0.448 73 G N 0.375 109.212 108.800 0.061 0.000 2.422 73 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 73 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 73 G C 1.444 176.393 174.900 0.083 0.000 1.146 73 G CA 0.743 45.877 45.100 0.057 0.000 0.769 73 G HN 0.636 nan 8.290 nan 0.000 0.547 74 Q N 0.317 120.203 119.800 0.143 0.000 2.084 74 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 74 Q C 3.010 179.118 176.000 0.180 0.000 0.978 74 Q CA 1.211 57.136 55.803 0.204 0.000 0.844 74 Q CB -0.311 28.640 28.738 0.354 0.000 0.898 74 Q HN 0.473 nan 8.270 nan 0.000 0.426 75 A N 1.125 124.004 122.820 0.099 0.000 1.908 75 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 75 A C 2.309 179.863 177.584 -0.049 0.000 1.181 75 A CA 1.811 53.773 52.037 -0.124 0.000 0.627 75 A CB -1.233 17.601 19.000 -0.276 0.000 0.818 75 A HN 0.493 nan 8.150 nan 0.000 0.445 76 G N -0.959 107.842 108.800 0.000 0.000 2.403 76 G HA2 0.096 4.056 3.960 -0.000 0.000 0.216 76 G HA3 0.096 4.056 3.960 -0.000 0.000 0.216 76 G C 1.707 176.640 174.900 0.055 0.000 1.154 76 G CA 1.310 46.426 45.100 0.027 0.000 0.784 76 G HN 0.776 nan 8.290 nan 0.000 0.538 77 A N 1.135 123.991 122.820 0.061 0.000 1.858 77 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 77 A C 2.373 180.001 177.584 0.075 0.000 1.190 77 A CA 1.309 53.392 52.037 0.076 0.000 0.617 77 A CB -0.420 18.624 19.000 0.073 0.000 0.827 77 A HN 0.349 nan 8.150 nan 0.000 0.443 78 I N -0.899 119.707 120.570 0.059 0.000 2.264 78 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 78 I C 2.710 178.821 176.117 -0.010 0.000 1.111 78 I CA 1.682 62.998 61.300 0.027 0.000 1.382 78 I CB -0.434 37.608 38.000 0.069 0.000 1.060 78 I HN 0.400 nan 8.210 nan 0.000 0.418 79 R N 0.468 120.966 120.500 -0.003 0.000 2.082 79 R HA -0.284 4.056 4.340 -0.000 0.000 0.234 79 R C 2.546 178.844 176.300 -0.004 0.000 1.136 79 R CA 2.324 58.402 56.100 -0.037 0.000 0.935 79 R CB -0.501 29.803 30.300 0.006 0.000 0.842 79 R HN 0.357 nan 8.270 nan 0.000 0.430 80 H N -0.626 118.431 119.070 -0.022 0.000 2.319 80 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 80 H C 1.837 177.130 175.328 -0.059 0.000 1.092 80 H CA 2.244 58.286 56.048 -0.009 0.000 1.302 80 H CB -0.739 29.028 29.762 0.007 0.000 1.373 80 H HN 0.434 nan 8.280 nan 0.000 0.497 81 G N 0.237 108.976 108.800 -0.101 0.000 2.442 81 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 81 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 81 G C 1.803 176.555 174.900 -0.247 0.000 1.141 81 G CA 1.128 46.087 45.100 -0.235 0.000 0.763 81 G HN 0.488 nan 8.290 nan 0.000 0.554 82 I N 1.321 121.785 120.570 -0.176 0.000 2.233 82 I HA -0.140 4.030 4.170 -0.000 0.000 0.243 82 I C 3.259 179.271 176.117 -0.176 0.000 1.093 82 I CA 1.630 62.833 61.300 -0.162 0.000 1.380 82 I CB -0.703 37.209 38.000 -0.147 0.000 1.067 82 I HN 0.330 nan 8.210 nan 0.000 0.413 83 T N 0.704 115.146 114.554 -0.186 0.000 2.652 83 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 83 T C 2.022 176.632 174.700 -0.151 0.000 1.039 83 T CA 1.592 63.603 62.100 -0.149 0.000 1.153 83 T CB -0.682 68.149 68.868 -0.062 0.000 0.863 83 T HN 0.433 nan 8.240 nan 0.000 0.428 84 R N 2.072 122.421 120.500 -0.250 0.000 2.120 84 R HA 0.199 4.539 4.340 -0.000 0.000 0.234 84 R C 2.668 178.886 176.300 -0.136 0.000 1.123 84 R CA 1.276 57.245 56.100 -0.219 0.000 0.975 84 R CB -0.976 29.113 30.300 -0.350 0.000 0.866 84 R HN 0.491 nan 8.270 nan 0.000 0.446 85 A N 2.072 124.798 122.820 -0.156 0.000 1.930 85 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 85 A C 2.317 179.860 177.584 -0.069 0.000 1.175 85 A CA 0.949 52.934 52.037 -0.087 0.000 0.627 85 A CB -0.412 18.517 19.000 -0.118 0.000 0.815 85 A HN 0.281 nan 8.150 nan 0.000 0.443 86 L N -1.110 120.053 121.223 -0.099 0.000 2.141 86 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 86 L C 2.755 179.593 176.870 -0.053 0.000 1.094 86 L CA 1.227 56.013 54.840 -0.090 0.000 0.763 86 L CB -0.556 41.456 42.059 -0.079 0.000 0.908 86 L HN 0.428 nan 8.230 nan 0.000 0.437 87 M N -0.566 119.007 119.600 -0.045 0.000 2.086 87 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 87 M C 2.120 178.411 176.300 -0.015 0.000 1.067 87 M CA 1.780 57.065 55.300 -0.025 0.000 1.116 87 M CB -0.488 32.100 32.600 -0.019 0.000 1.348 87 M HN 0.201 nan 8.290 nan 0.000 0.407 88 E N -0.352 119.861 120.200 0.021 0.000 2.085 88 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 88 E C 1.901 178.529 176.600 0.047 0.000 0.994 88 E CA 1.508 57.981 56.400 0.123 0.000 0.801 88 E CB -0.398 29.492 29.700 0.317 0.000 0.743 88 E HN 0.492 nan 8.360 nan 0.000 0.453 89 Y N 1.323 121.319 120.300 -0.506 0.000 2.128 89 Y HA -0.157 4.393 4.550 -0.000 0.000 0.284 89 Y C 0.605 176.343 175.900 -0.269 0.000 1.154 89 Y CA 1.509 59.102 58.100 -0.846 0.000 1.149 89 Y CB 0.437 38.325 38.460 -0.953 0.000 0.976 89 Y HN -0.171 nan 8.280 nan 0.000 0.505 90 D N -0.784 119.449 120.400 -0.278 0.000 2.470 90 D HA 0.050 4.690 4.640 -0.000 0.000 0.233 90 D C 0.395 176.630 176.300 -0.108 0.000 1.372 90 D CA 0.142 53.983 54.000 -0.265 0.000 0.994 90 D CB 0.865 41.466 40.800 -0.331 0.000 1.377 90 D HN 0.573 nan 8.370 nan 0.000 0.586 91 E N 0.964 121.119 120.200 -0.076 0.000 2.160 91 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 91 E C 1.090 177.672 176.600 -0.031 0.000 0.991 91 E CA 1.100 57.478 56.400 -0.037 0.000 0.810 91 E CB -0.018 29.667 29.700 -0.024 0.000 0.742 91 E HN 0.133 nan 8.360 nan 0.000 0.466 92 S N 0.986 116.660 115.700 -0.042 0.000 2.465 92 S HA -0.083 4.387 4.470 -0.000 0.000 0.241 92 S C 1.793 176.384 174.600 -0.016 0.000 1.000 92 S CA 0.944 59.127 58.200 -0.029 0.000 0.964 92 S CB -0.295 62.883 63.200 -0.037 0.000 0.763 92 S HN 0.279 nan 8.310 nan 0.000 0.512 93 L N 0.785 121.998 121.223 -0.016 0.000 2.275 93 L HA -0.085 4.255 4.340 -0.000 0.000 0.215 93 L C 2.563 179.441 176.870 0.013 0.000 1.119 93 L CA 0.887 55.728 54.840 0.002 0.000 0.790 93 L CB -0.466 41.596 42.059 0.006 0.000 0.919 93 L HN 0.270 nan 8.230 nan 0.000 0.443 94 R N -0.105 120.400 120.500 0.008 0.000 2.094 94 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 94 R C 2.444 178.757 176.300 0.021 0.000 1.137 94 R CA 1.793 57.904 56.100 0.018 0.000 0.943 94 R CB -0.665 29.642 30.300 0.011 0.000 0.850 94 R HN 0.240 nan 8.270 nan 0.000 0.433 95 S N 0.349 116.056 115.700 0.012 0.000 2.423 95 S HA -0.230 4.240 4.470 -0.000 0.000 0.238 95 S C 1.762 176.372 174.600 0.017 0.000 1.028 95 S CA 1.714 59.920 58.200 0.011 0.000 1.000 95 S CB -0.143 63.060 63.200 0.005 0.000 0.797 95 S HN 0.449 nan 8.310 nan 0.000 0.487 96 E N -0.316 119.899 120.200 0.024 0.000 2.330 96 E HA 0.127 4.477 4.350 -0.000 0.000 0.200 96 E C 1.797 178.433 176.600 0.060 0.000 0.922 96 E CA -0.031 56.389 56.400 0.034 0.000 0.935 96 E CB -0.033 29.685 29.700 0.030 0.000 0.917 96 E HN 0.320 nan 8.360 nan 0.000 0.491 97 L N 1.263 122.529 121.223 0.071 0.000 2.313 97 L HA 0.084 4.423 4.340 -0.000 0.000 0.214 97 L C 1.966 178.923 176.870 0.146 0.000 1.119 97 L CA 1.254 56.171 54.840 0.130 0.000 0.809 97 L CB -0.053 42.063 42.059 0.095 0.000 0.933 97 L HN -0.021 nan 8.230 nan 0.000 0.449 98 R N -0.950 119.596 120.500 0.077 0.000 2.119 98 R HA -0.008 4.332 4.340 -0.000 0.000 0.222 98 R C 1.938 178.242 176.300 0.007 0.000 1.088 98 R CA 0.431 56.561 56.100 0.050 0.000 0.984 98 R CB -0.182 30.138 30.300 0.033 0.000 0.884 98 R HN 0.132 nan 8.270 nan 0.000 0.447 99 K N 0.787 121.190 120.400 0.004 0.000 2.218 99 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 99 K C 1.823 178.379 176.600 -0.073 0.000 1.046 99 K CA 1.504 57.777 56.287 -0.023 0.000 0.933 99 K CB -0.190 32.304 32.500 -0.008 0.000 0.728 99 K HN 0.198 nan 8.250 nan 0.000 0.454 100 A N -0.350 122.405 122.820 -0.109 0.000 2.021 100 A HA 0.199 4.519 4.320 -0.000 0.000 0.216 100 A C 1.503 178.827 177.584 -0.434 0.000 1.163 100 A CA 1.362 53.211 52.037 -0.313 0.000 0.676 100 A CB -0.057 18.666 19.000 -0.461 0.000 0.818 100 A HN 0.365 nan 8.150 nan 0.000 0.453 101 G N -2.343 106.302 108.800 -0.259 0.000 2.141 101 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.231 101 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.231 101 G C 0.440 175.264 174.900 -0.126 0.000 0.984 101 G CA 0.353 45.346 45.100 -0.179 0.000 0.660 101 G HN 0.311 nan 8.290 nan 0.000 0.525 102 F N 0.539 120.508 119.950 0.032 0.000 2.365 102 F HA 0.071 4.598 4.527 -0.000 0.000 0.300 102 F C 2.554 178.430 175.800 0.126 0.000 1.090 102 F CA 1.531 59.565 58.000 0.056 0.000 1.408 102 F CB -0.203 38.813 39.000 0.026 0.000 1.060 102 F HN 0.186 nan 8.300 nan 0.000 0.534 103 V N -1.238 118.832 119.914 0.260 0.000 3.217 103 V HA -0.086 4.034 4.120 -0.000 0.000 0.264 103 V C 0.781 177.046 176.094 0.284 0.000 1.135 103 V CA 0.894 63.336 62.300 0.237 0.000 1.142 103 V CB -1.086 30.813 31.823 0.128 0.000 0.754 103 V HN 0.120 nan 8.190 nan 0.000 0.484 104 T N 1.780 116.428 114.554 0.155 0.000 2.806 104 T HA 0.320 4.670 4.350 -0.000 0.000 0.290 104 T C 0.130 174.791 174.700 -0.065 0.000 0.966 104 T CA -0.262 61.865 62.100 0.045 0.000 1.060 104 T CB 1.186 70.055 68.868 0.001 0.000 0.927 104 T HN 0.308 nan 8.240 nan 0.000 0.485 105 R N 2.900 123.285 120.500 -0.192 0.000 2.221 105 R HA 0.097 4.437 4.340 -0.000 0.000 0.327 105 R C -0.356 175.858 176.300 -0.144 0.000 1.033 105 R CA -0.610 55.302 56.100 -0.312 0.000 0.887 105 R CB 0.465 30.527 30.300 -0.396 0.000 1.057 105 R HN 0.569 nan 8.270 nan 0.000 0.455 106 D N 3.856 124.190 120.400 -0.109 0.000 2.389 106 D HA -0.019 4.621 4.640 -0.000 0.000 0.263 106 D C 0.461 176.727 176.300 -0.056 0.000 1.255 106 D CA 0.280 54.242 54.000 -0.063 0.000 0.914 106 D CB 1.222 41.996 40.800 -0.043 0.000 1.116 106 D HN 0.693 nan 8.370 nan 0.000 0.502 107 A N 5.397 128.190 122.820 -0.045 0.000 2.206 107 A HA -0.042 4.278 4.320 -0.000 0.000 0.211 107 A C 1.143 178.713 177.584 -0.023 0.000 1.158 107 A CA 0.140 52.157 52.037 -0.034 0.000 0.761 107 A CB 0.059 19.042 19.000 -0.028 0.000 0.801 107 A HN 0.557 nan 8.150 nan 0.000 0.473 108 R N 0.560 121.046 120.500 -0.022 0.000 2.538 108 R HA 0.161 4.500 4.340 -0.000 0.000 0.282 108 R C 0.019 176.312 176.300 -0.012 0.000 1.009 108 R CA 0.460 56.550 56.100 -0.016 0.000 1.063 108 R CB 0.126 30.417 30.300 -0.016 0.000 0.945 108 R HN 0.575 nan 8.270 nan 0.000 0.414 109 Q N 2.256 122.051 119.800 -0.008 0.000 2.305 109 Q HA 0.171 4.511 4.340 -0.000 0.000 0.271 109 Q C -1.044 174.955 176.000 -0.002 0.000 1.046 109 Q CA -0.681 55.119 55.803 -0.004 0.000 0.798 109 Q CB 2.069 30.805 28.738 -0.003 0.000 1.286 109 Q HN 0.428 nan 8.270 nan 0.000 0.435 110 V N 4.291 124.205 119.914 -0.000 0.000 2.519 110 V HA -0.089 4.031 4.120 -0.000 0.000 0.258 110 V C 0.544 176.638 176.094 0.001 0.000 0.989 110 V CA 0.836 63.136 62.300 0.000 0.000 1.170 110 V CB -0.709 31.116 31.823 0.003 0.000 1.066 110 V HN 0.682 nan 8.190 nan 0.000 0.469 111 E N 5.443 125.643 120.200 -0.001 0.000 2.366 111 E HA 0.129 4.479 4.350 -0.000 0.000 0.266 111 E C 0.719 177.319 176.600 0.000 0.000 1.051 111 E CA -0.917 55.482 56.400 -0.000 0.000 0.884 111 E CB 0.560 30.259 29.700 -0.002 0.000 1.006 111 E HN 0.577 nan 8.360 nan 0.000 0.417 112 R N 3.273 123.774 120.500 0.001 0.000 2.504 112 R HA -0.095 4.245 4.340 -0.000 0.000 0.291 112 R C -0.436 175.864 176.300 0.001 0.000 0.974 112 R CA 0.171 56.272 56.100 0.001 0.000 1.077 112 R CB 0.157 30.458 30.300 0.002 0.000 0.926 112 R HN 0.476 nan 8.270 nan 0.000 0.407 113 K N 3.963 124.363 120.400 0.000 0.000 2.146 113 K HA 0.031 4.351 4.320 -0.000 0.000 0.220 113 K C -0.397 176.203 176.600 0.000 0.000 1.227 113 K CA -0.146 56.141 56.287 -0.000 0.000 1.185 113 K CB -0.050 32.449 32.500 -0.001 0.000 1.333 113 K HN 0.255 nan 8.250 nan 0.000 0.242 114 K N 0.801 121.202 120.400 0.000 0.000 2.584 114 K HA -0.080 4.240 4.320 -0.000 0.000 0.277 114 K C 0.193 176.794 176.600 0.001 0.000 0.960 114 K CA 0.484 56.772 56.287 0.001 0.000 0.975 114 K CB 0.161 32.662 32.500 0.001 0.000 0.885 114 K HN 0.506 nan 8.250 nan 0.000 0.515 115 V N -1.575 118.341 119.914 0.002 0.000 2.850 115 V HA 0.846 4.966 4.120 -0.000 0.000 0.315 115 V C 1.053 177.150 176.094 0.004 0.000 1.064 115 V CA -0.023 62.279 62.300 0.003 0.000 0.979 115 V CB 1.292 33.118 31.823 0.004 0.000 1.039 115 V HN 0.902 nan 8.190 nan 0.000 0.452 116 G N 2.103 110.906 108.800 0.006 0.000 2.253 116 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.209 116 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.209 116 G C -0.388 174.516 174.900 0.007 0.000 0.997 116 G CA 0.012 45.117 45.100 0.008 0.000 0.640 116 G HN 1.034 nan 8.290 nan 0.000 0.496 117 L N -1.389 119.836 121.223 0.004 0.000 2.409 117 L HA 0.657 4.997 4.340 -0.000 0.000 0.255 117 L C 1.232 178.101 176.870 -0.001 0.000 1.027 117 L CA -1.333 53.507 54.840 0.000 0.000 0.834 117 L CB 1.464 43.522 42.059 -0.002 0.000 1.426 117 L HN -0.053 nan 8.230 nan 0.000 0.411 118 R N -0.197 120.301 120.500 -0.004 0.000 2.254 118 R HA 0.075 4.415 4.340 -0.000 0.000 0.195 118 R C 0.259 176.556 176.300 -0.005 0.000 0.957 118 R CA 0.523 56.621 56.100 -0.004 0.000 1.024 118 R CB 0.190 30.487 30.300 -0.006 0.000 0.952 118 R HN 0.381 nan 8.270 nan 0.000 0.484 119 K N -0.567 119.829 120.400 -0.007 0.000 2.537 119 K HA 0.365 4.685 4.320 -0.000 0.000 0.206 119 K C 0.336 176.932 176.600 -0.006 0.000 1.041 119 K CA 0.456 56.739 56.287 -0.007 0.000 1.090 119 K CB 1.336 33.830 32.500 -0.010 0.000 0.833 119 K HN 0.109 nan 8.250 nan 0.000 0.493 120 A N 0.162 122.980 122.820 -0.004 0.000 3.925 120 A HA -0.370 3.950 4.320 -0.000 0.000 0.247 120 A C 1.575 179.157 177.584 -0.004 0.000 0.630 120 A CA 2.206 54.241 52.037 -0.003 0.000 1.174 120 A CB -0.920 18.078 19.000 -0.003 0.000 1.222 120 A HN 0.277 nan 8.150 nan 0.000 0.676 121 R N -1.241 119.255 120.500 -0.006 0.000 2.107 121 R HA 0.177 4.517 4.340 -0.000 0.000 0.195 121 R C 1.167 177.461 176.300 -0.009 0.000 1.214 121 R CA 0.347 56.443 56.100 -0.007 0.000 1.129 121 R CB -0.646 29.648 30.300 -0.009 0.000 1.045 121 R HN 0.576 nan 8.270 nan 0.000 0.489 122 R N 4.400 124.893 120.500 -0.012 0.000 2.458 122 R HA -0.000 4.340 4.340 -0.000 0.000 0.303 122 R C -0.359 175.932 176.300 -0.016 0.000 1.013 122 R CA 0.267 56.356 56.100 -0.017 0.000 1.026 122 R CB 0.210 30.498 30.300 -0.020 0.000 0.948 122 R HN 0.239 nan 8.270 nan 0.000 0.417 123 R N 5.338 125.828 120.500 -0.018 0.000 2.500 123 R HA 0.494 4.834 4.340 -0.000 0.000 0.277 123 R C -2.130 174.156 176.300 -0.023 0.000 1.026 123 R CA -1.813 54.279 56.100 -0.013 0.000 1.058 123 R CB 0.522 30.818 30.300 -0.007 0.000 1.078 123 R HN 0.390 nan 8.270 nan 0.000 0.509 124 P HA 0.049 nan 4.420 nan 0.000 0.279 124 P C -0.791 176.494 177.300 -0.025 0.000 1.318 124 P CA -0.083 63.008 63.100 -0.016 0.000 0.819 124 P CB 1.073 32.775 31.700 0.004 0.000 0.927 125 Q N 2.207 121.955 119.800 -0.088 0.000 2.677 125 Q HA 0.283 4.623 4.340 -0.000 0.000 0.187 125 Q C 0.211 176.144 176.000 -0.111 0.000 1.146 125 Q CA 0.155 55.832 55.803 -0.209 0.000 1.224 125 Q CB 0.035 28.565 28.738 -0.346 0.000 1.268 125 Q HN 0.510 nan 8.270 nan 0.000 0.674 126 F N -2.424 117.525 119.950 -0.001 0.000 2.579 126 F HA 0.578 5.104 4.527 -0.000 0.000 0.324 126 F C 0.003 175.802 175.800 -0.001 0.000 1.058 126 F CA -1.497 56.502 58.000 -0.001 0.000 0.944 126 F CB 0.880 39.879 39.000 -0.001 0.000 1.245 126 F HN 0.369 nan 8.300 nan 0.000 0.477 127 S N 0.711 116.582 115.700 0.286 0.000 2.580 127 S HA 0.013 4.483 4.470 -0.000 0.000 0.261 127 S C 0.327 175.086 174.600 0.266 0.000 1.366 127 S CA -0.565 57.745 58.200 0.183 0.000 0.996 127 S CB 0.225 63.494 63.200 0.116 0.000 0.902 127 S HN 0.860 nan 8.310 nan 0.000 0.566 128 K N 2.717 123.207 120.400 0.151 0.000 1.948 128 K HA -0.052 4.268 4.320 -0.000 0.000 0.231 128 K C 0.936 177.616 176.600 0.134 0.000 1.136 128 K CA -0.013 56.361 56.287 0.145 0.000 1.185 128 K CB -0.151 32.395 32.500 0.076 0.000 1.090 128 K HN 0.540 nan 8.250 nan 0.000 0.302 129 R N 0.000 120.611 120.500 0.185 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.109 56.100 0.014 0.000 0.921 129 R CB 0.000 30.169 30.300 -0.218 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535