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 1fjg_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.551 176.600 -0.082 0.000 1.382 2 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 2 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 3 Q N -0.811 118.787 119.800 -0.336 0.000 2.472 3 Q HA 0.533 4.873 4.340 -0.000 0.000 0.281 3 Q C -1.858 173.766 176.000 -0.627 0.000 0.997 3 Q CA -0.582 55.083 55.803 -0.230 0.000 0.828 3 Q CB 2.015 30.737 28.738 -0.025 0.000 1.443 3 Q HN 0.147 nan 8.270 nan 0.000 0.390 4 Y N 0.389 120.874 120.300 0.309 0.000 2.534 4 Y HA 0.604 5.154 4.550 -0.000 0.000 0.345 4 Y C -1.241 174.837 175.900 0.296 0.000 1.031 4 Y CA -0.791 57.483 58.100 0.290 0.000 1.022 4 Y CB 1.856 40.488 38.460 0.286 0.000 1.292 4 Y HN 0.621 nan 8.280 nan 0.000 0.459 5 Y N 0.261 120.678 120.300 0.195 0.000 2.581 5 Y HA 0.886 5.436 4.550 -0.000 0.000 0.345 5 Y C -0.818 175.057 175.900 -0.042 0.000 1.036 5 Y CA -1.105 56.990 58.100 -0.008 0.000 1.042 5 Y CB 2.403 40.803 38.460 -0.100 0.000 1.289 5 Y HN 0.745 nan 8.280 nan 0.000 0.471 6 G N 1.213 109.344 108.800 -1.115 0.000 2.696 6 G HA2 0.448 4.408 3.960 -0.000 0.000 0.295 6 G HA3 0.448 4.408 3.960 -0.000 0.000 0.295 6 G C -0.657 173.537 174.900 -1.176 0.000 1.398 6 G CA -0.373 44.242 45.100 -0.809 0.000 0.920 6 G HN 0.634 nan 8.290 nan 0.000 0.492 7 T N 0.085 114.304 114.554 -0.557 0.000 3.004 7 T HA 0.356 4.706 4.350 -0.000 0.000 0.243 7 T C 1.412 175.993 174.700 -0.198 0.000 1.020 7 T CA 1.120 63.028 62.100 -0.320 0.000 1.145 7 T CB -0.519 68.319 68.868 -0.049 0.000 0.876 7 T HN 2.017 nan 8.240 nan 0.000 0.449 8 G N 2.588 111.303 108.800 -0.142 0.000 2.912 8 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.246 8 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.246 8 G C -0.565 174.308 174.900 -0.046 0.000 0.352 8 G CA -0.245 44.803 45.100 -0.088 0.000 1.051 8 G HN 0.486 nan 8.290 nan 0.000 0.501 9 R N 1.051 121.538 120.500 -0.021 0.000 2.686 9 R HA 0.754 5.094 4.340 -0.000 0.000 0.283 9 R C -0.165 176.136 176.300 0.003 0.000 0.978 9 R CA -1.147 54.952 56.100 -0.003 0.000 0.897 9 R CB 2.102 32.405 30.300 0.004 0.000 1.192 9 R HN 0.656 nan 8.270 nan 0.000 0.457 10 R N 1.355 121.861 120.500 0.010 0.000 2.548 10 R HA 0.142 4.482 4.340 -0.000 0.000 0.280 10 R C -1.039 175.268 176.300 0.012 0.000 1.061 10 R CA -0.753 55.352 56.100 0.010 0.000 0.915 10 R CB 0.982 31.287 30.300 0.009 0.000 1.210 10 R HN 0.582 nan 8.270 nan 0.000 0.442 11 K N 3.421 123.827 120.400 0.009 0.000 3.333 11 K HA -0.332 3.988 4.320 -0.000 0.000 0.267 11 K C -0.841 175.768 176.600 0.014 0.000 0.863 11 K CA 1.913 58.206 56.287 0.009 0.000 0.646 11 K CB -0.872 31.631 32.500 0.006 0.000 1.499 11 K HN 0.934 nan 8.250 nan 0.000 0.461 12 E N -2.822 117.388 120.200 0.017 0.000 2.529 12 E HA -0.193 4.157 4.350 -0.000 0.000 0.283 12 E C -1.171 175.446 176.600 0.029 0.000 1.022 12 E CA 0.525 56.938 56.400 0.021 0.000 0.834 12 E CB -1.328 28.384 29.700 0.020 0.000 1.371 12 E HN 0.618 nan 8.360 nan 0.000 0.399 13 A N 0.118 122.956 122.820 0.030 0.000 2.455 13 A HA 0.696 5.016 4.320 -0.000 0.000 0.300 13 A C -0.657 176.946 177.584 0.032 0.000 1.040 13 A CA -0.367 51.694 52.037 0.040 0.000 0.697 13 A CB 1.913 20.944 19.000 0.052 0.000 1.265 13 A HN 0.187 nan 8.150 nan 0.000 0.407 14 V N 0.561 120.495 119.914 0.033 0.000 2.555 14 V HA 0.842 4.962 4.120 -0.000 0.000 0.302 14 V C 0.249 176.351 176.094 0.013 0.000 1.038 14 V CA -0.257 62.055 62.300 0.020 0.000 0.887 14 V CB 1.589 33.427 31.823 0.026 0.000 0.991 14 V HN 1.515 nan 8.190 nan 0.000 0.434 15 A N 4.484 127.293 122.820 -0.018 0.000 2.410 15 A HA 0.659 4.979 4.320 -0.000 0.000 0.289 15 A C -0.191 177.317 177.584 -0.127 0.000 1.200 15 A CA -0.772 51.239 52.037 -0.043 0.000 0.751 15 A CB 0.737 19.724 19.000 -0.021 0.000 1.161 15 A HN 0.833 nan 8.150 nan 0.000 0.459 16 R N 1.438 121.874 120.500 -0.106 0.000 2.316 16 R HA 0.415 4.755 4.340 -0.000 0.000 0.314 16 R C -0.880 175.209 176.300 -0.350 0.000 1.069 16 R CA -0.212 55.764 56.100 -0.207 0.000 0.959 16 R CB 1.055 31.385 30.300 0.050 0.000 0.987 16 R HN 0.351 nan 8.270 nan 0.000 0.446 17 V N 5.486 125.023 119.914 -0.627 0.000 2.378 17 V HA 0.270 4.390 4.120 -0.000 0.000 0.288 17 V C -0.687 175.183 176.094 -0.373 0.000 1.016 17 V CA -0.542 61.523 62.300 -0.393 0.000 0.840 17 V CB 0.884 32.516 31.823 -0.318 0.000 0.994 17 V HN 0.602 nan 8.190 nan 0.000 0.431 18 F N 5.418 125.465 119.950 0.161 0.000 2.300 18 F HA 0.465 4.992 4.527 -0.000 0.000 0.364 18 F C 0.418 176.350 175.800 0.220 0.000 1.090 18 F CA -0.396 57.766 58.000 0.270 0.000 1.200 18 F CB 0.657 39.862 39.000 0.340 0.000 1.493 18 F HN 0.233 nan 8.300 nan 0.000 0.518 19 L N 4.061 125.480 121.223 0.327 0.000 2.461 19 L HA 0.426 4.766 4.340 -0.000 0.000 0.272 19 L C 0.122 177.288 176.870 0.493 0.000 1.197 19 L CA 0.109 55.145 54.840 0.327 0.000 0.836 19 L CB 0.764 42.920 42.059 0.162 0.000 1.105 19 L HN 0.585 nan 8.230 nan 0.000 0.477 20 R N 2.432 123.224 120.500 0.487 0.000 2.680 20 R HA 0.399 4.739 4.340 -0.000 0.000 0.269 20 R C -2.724 173.678 176.300 0.170 0.000 1.026 20 R CA -1.796 54.507 56.100 0.339 0.000 0.889 20 R CB 1.920 32.340 30.300 0.199 0.000 1.241 20 R HN 0.277 nan 8.270 nan 0.000 0.463 21 P HA 0.339 nan 4.420 nan 0.000 0.276 21 P C -0.500 176.735 177.300 -0.110 0.000 1.230 21 P CA -0.043 62.890 63.100 -0.278 0.000 0.776 21 P CB 1.293 32.861 31.700 -0.220 0.000 0.888 22 G N 1.579 110.311 108.800 -0.113 0.000 2.336 22 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.286 22 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.286 22 G C 0.398 175.286 174.900 -0.020 0.000 1.269 22 G CA -0.298 44.778 45.100 -0.039 0.000 0.873 22 G HN 0.465 nan 8.290 nan 0.000 0.494 23 N N -0.650 118.051 118.700 0.002 0.000 1.997 23 N HA 0.137 4.877 4.740 -0.000 0.000 0.198 23 N C 1.517 177.038 175.510 0.020 0.000 1.070 23 N CA 2.754 55.810 53.050 0.010 0.000 0.864 23 N CB -0.086 38.412 38.487 0.018 0.000 1.066 23 N HN 1.598 nan 8.380 nan 0.000 0.425 24 G N 0.045 108.864 108.800 0.032 0.000 4.251 24 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.221 24 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.221 24 G C -0.690 174.227 174.900 0.029 0.000 0.836 24 G CA -0.157 44.962 45.100 0.033 0.000 1.033 24 G HN 0.625 nan 8.290 nan 0.000 0.759 25 K N 0.218 120.643 120.400 0.042 0.000 2.168 25 K HA 0.751 5.071 4.320 -0.000 0.000 0.258 25 K C -0.658 175.974 176.600 0.054 0.000 1.010 25 K CA -0.581 55.739 56.287 0.054 0.000 0.929 25 K CB 2.120 34.657 32.500 0.062 0.000 0.998 25 K HN 0.015 nan 8.250 nan 0.000 0.479 26 V N 1.185 121.142 119.914 0.072 0.000 2.709 26 V HA 0.281 4.401 4.120 -0.000 0.000 0.308 26 V C -0.928 175.242 176.094 0.126 0.000 1.062 26 V CA -0.821 61.517 62.300 0.063 0.000 0.901 26 V CB 2.227 34.010 31.823 -0.068 0.000 1.003 26 V HN 0.948 nan 8.190 nan 0.000 0.425 27 T N 3.713 118.335 114.554 0.112 0.000 2.864 27 T HA 0.436 4.786 4.350 -0.000 0.000 0.310 27 T C -0.488 174.183 174.700 -0.049 0.000 1.040 27 T CA -0.278 61.874 62.100 0.087 0.000 0.977 27 T CB 1.165 70.152 68.868 0.198 0.000 0.976 27 T HN 0.330 nan 8.240 nan 0.000 0.459 28 V N 4.916 124.779 119.914 -0.086 0.000 2.318 28 V HA 0.302 4.422 4.120 -0.000 0.000 0.271 28 V C 0.404 176.229 176.094 -0.448 0.000 1.030 28 V CA -0.789 61.353 62.300 -0.262 0.000 0.844 28 V CB 0.443 32.110 31.823 -0.260 0.000 1.015 28 V HN 0.977 nan 8.190 nan 0.000 0.460 29 N N 4.436 122.885 118.700 -0.419 0.000 2.740 29 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 29 N C 1.195 176.585 175.510 -0.201 0.000 1.062 29 N CA 1.581 54.418 53.050 -0.355 0.000 0.704 29 N CB -1.109 37.044 38.487 -0.557 0.000 0.968 29 N HN 1.326 nan 8.380 nan 0.000 0.547 30 G N -1.979 106.760 108.800 -0.102 0.000 2.245 30 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.264 30 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.264 30 G C 0.012 174.908 174.900 -0.007 0.000 0.985 30 G CA 0.864 45.968 45.100 0.008 0.000 0.625 30 G HN 0.565 nan 8.290 nan 0.000 0.536 31 Q N 0.346 120.107 119.800 -0.064 0.000 2.215 31 Q HA 0.400 4.740 4.340 -0.000 0.000 0.256 31 Q C -0.622 175.376 176.000 -0.003 0.000 0.972 31 Q CA -0.860 54.927 55.803 -0.025 0.000 0.889 31 Q CB 1.291 30.020 28.738 -0.015 0.000 1.281 31 Q HN 0.304 nan 8.270 nan 0.000 0.456 32 D N 0.774 121.193 120.400 0.031 0.000 2.424 32 D HA -0.065 4.575 4.640 -0.000 0.000 0.244 32 D C 0.563 176.916 176.300 0.089 0.000 1.134 32 D CA 0.153 54.198 54.000 0.074 0.000 0.881 32 D CB 0.608 41.450 40.800 0.070 0.000 1.191 32 D HN 0.468 nan 8.370 nan 0.000 0.445 33 F N 4.465 124.414 119.950 -0.002 0.000 2.111 33 F HA -0.267 4.260 4.527 -0.000 0.000 0.300 33 F C 1.602 177.443 175.800 0.068 0.000 1.088 33 F CA 1.576 59.588 58.000 0.020 0.000 1.243 33 F CB -0.062 38.990 39.000 0.086 0.000 0.996 33 F HN 0.420 nan 8.300 nan 0.000 0.483 34 N N 0.164 118.884 118.700 0.032 0.000 2.434 34 N HA -0.057 4.683 4.740 -0.000 0.000 0.196 34 N C 1.171 176.650 175.510 -0.052 0.000 1.183 34 N CA 0.587 53.607 53.050 -0.050 0.000 0.849 34 N CB 0.246 38.771 38.487 0.065 0.000 0.992 34 N HN 0.445 nan 8.380 nan 0.000 0.460 35 E N -0.640 119.523 120.200 -0.061 0.000 2.364 35 E HA 0.030 4.380 4.350 -0.000 0.000 0.203 35 E C 1.315 177.869 176.600 -0.076 0.000 0.888 35 E CA 0.097 56.472 56.400 -0.042 0.000 0.989 35 E CB -0.133 29.565 29.700 -0.004 0.000 0.985 35 E HN 0.187 nan 8.360 nan 0.000 0.499 36 Y N -0.384 119.715 120.300 -0.335 0.000 2.337 36 Y HA 0.155 4.705 4.550 -0.000 0.000 0.293 36 Y C 0.343 175.952 175.900 -0.485 0.000 1.123 36 Y CA 1.011 58.816 58.100 -0.490 0.000 1.201 36 Y CB 0.218 38.205 38.460 -0.788 0.000 1.011 36 Y HN -0.033 nan 8.280 nan 0.000 0.545 37 F N 1.214 121.025 119.950 -0.231 0.000 2.942 37 F HA 0.248 4.775 4.527 -0.000 0.000 0.324 37 F C 0.357 176.016 175.800 -0.236 0.000 1.265 37 F CA -0.691 57.122 58.000 -0.312 0.000 1.255 37 F CB -0.129 38.612 39.000 -0.432 0.000 1.048 37 F HN -0.118 nan 8.300 nan 0.000 0.512 38 Q N 1.079 120.855 119.800 -0.041 0.000 2.304 38 Q HA 0.359 4.699 4.340 -0.000 0.000 0.260 38 Q C 0.990 176.971 176.000 -0.031 0.000 0.965 38 Q CA 0.525 56.306 55.803 -0.037 0.000 0.898 38 Q CB 1.180 29.893 28.738 -0.042 0.000 1.196 38 Q HN 0.704 nan 8.270 nan 0.000 0.402 39 G N 4.248 113.033 108.800 -0.026 0.000 2.314 39 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.292 39 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.292 39 G C -0.370 174.509 174.900 -0.035 0.000 1.059 39 G CA 0.263 45.347 45.100 -0.027 0.000 0.982 39 G HN 0.571 nan 8.290 nan 0.000 0.505 40 L N 0.436 121.633 121.223 -0.042 0.000 2.481 40 L HA 0.191 4.531 4.340 -0.000 0.000 0.255 40 L C 1.877 178.705 176.870 -0.071 0.000 1.192 40 L CA -1.098 53.704 54.840 -0.065 0.000 0.924 40 L CB 1.267 43.271 42.059 -0.092 0.000 1.179 40 L HN 0.024 nan 8.230 nan 0.000 0.491 41 V N 0.816 120.700 119.914 -0.050 0.000 2.311 41 V HA -0.389 3.731 4.120 -0.000 0.000 0.259 41 V C 2.608 178.672 176.094 -0.050 0.000 1.086 41 V CA 2.022 64.298 62.300 -0.039 0.000 1.078 41 V CB -0.685 31.120 31.823 -0.029 0.000 0.668 41 V HN 0.766 nan 8.190 nan 0.000 0.452 42 R N -0.323 120.132 120.500 -0.074 0.000 2.096 42 R HA -0.218 4.122 4.340 -0.000 0.000 0.240 42 R C 2.491 178.724 176.300 -0.111 0.000 1.139 42 R CA 1.646 57.693 56.100 -0.089 0.000 0.952 42 R CB -1.081 29.150 30.300 -0.114 0.000 0.854 42 R HN 0.581 nan 8.270 nan 0.000 0.436 43 A N 0.962 123.672 122.820 -0.184 0.000 1.920 43 A HA -0.313 4.007 4.320 -0.000 0.000 0.229 43 A C 2.400 179.988 177.584 0.007 0.000 1.516 43 A CA 2.874 54.770 52.037 -0.235 0.000 0.714 43 A CB -1.295 17.578 19.000 -0.212 0.000 0.845 43 A HN 0.187 nan 8.150 nan 0.000 0.493 44 V N -0.444 119.505 119.914 0.059 0.000 2.252 44 V HA -0.388 3.732 4.120 -0.000 0.000 0.255 44 V C 3.014 179.164 176.094 0.092 0.000 1.071 44 V CA 2.889 65.264 62.300 0.126 0.000 1.050 44 V CB -1.643 30.219 31.823 0.064 0.000 0.654 44 V HN 0.852 nan 8.190 nan 0.000 0.448 45 A N 0.080 122.919 122.820 0.032 0.000 1.929 45 A HA -0.342 3.978 4.320 -0.000 0.000 0.221 45 A C 2.459 180.031 177.584 -0.019 0.000 1.211 45 A CA 3.069 55.111 52.037 0.008 0.000 0.657 45 A CB -1.134 17.867 19.000 0.001 0.000 0.827 45 A HN 0.856 nan 8.150 nan 0.000 0.462 46 A N -0.900 121.935 122.820 0.025 0.000 2.054 46 A HA -0.126 4.194 4.320 -0.000 0.000 0.223 46 A C 1.875 179.385 177.584 -0.124 0.000 1.169 46 A CA 1.865 53.909 52.037 0.013 0.000 0.655 46 A CB -0.569 18.568 19.000 0.228 0.000 0.812 46 A HN 0.629 nan 8.150 nan 0.000 0.462 47 L N -1.658 119.474 121.223 -0.151 0.000 2.693 47 L HA 0.161 4.501 4.340 -0.000 0.000 0.235 47 L C 1.836 178.544 176.870 -0.270 0.000 1.127 47 L CA 0.339 55.025 54.840 -0.257 0.000 0.914 47 L CB 0.038 41.930 42.059 -0.278 0.000 1.193 47 L HN 0.269 nan 8.230 nan 0.000 0.502 48 E N 2.185 122.227 120.200 -0.264 0.000 2.130 48 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 48 E C -0.588 175.682 176.600 -0.551 0.000 0.998 48 E CA 1.730 57.954 56.400 -0.293 0.000 0.806 48 E CB -0.829 28.773 29.700 -0.162 0.000 0.738 48 E HN 0.297 nan 8.360 nan 0.000 0.459 49 P HA -0.141 nan 4.420 nan 0.000 0.222 49 P C 1.305 178.306 177.300 -0.497 0.000 1.147 49 P CA 1.010 63.541 63.100 -0.948 0.000 0.790 49 P CB 0.040 31.190 31.700 -0.916 0.000 0.780 50 L N -0.424 120.558 121.223 -0.402 0.000 2.044 50 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 50 L C 2.970 179.701 176.870 -0.231 0.000 1.075 50 L CA 1.339 55.989 54.840 -0.317 0.000 0.747 50 L CB -0.664 41.237 42.059 -0.262 0.000 0.903 50 L HN -0.152 nan 8.230 nan 0.000 0.435 51 R N -0.024 120.365 120.500 -0.185 0.000 2.159 51 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 51 R C 2.344 178.586 176.300 -0.097 0.000 1.131 51 R CA 1.060 57.094 56.100 -0.110 0.000 0.982 51 R CB -0.491 29.763 30.300 -0.076 0.000 0.868 51 R HN 0.378 nan 8.270 nan 0.000 0.453 52 A N 0.963 123.705 122.820 -0.129 0.000 1.841 52 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 52 A C 2.080 179.595 177.584 -0.114 0.000 1.199 52 A CA 2.020 54.015 52.037 -0.070 0.000 0.621 52 A CB -0.574 18.406 19.000 -0.032 0.000 0.835 52 A HN 0.248 nan 8.150 nan 0.000 0.445 53 V N -3.627 116.142 119.914 -0.242 0.000 3.514 53 V HA 0.219 4.339 4.120 -0.000 0.000 0.301 53 V C -0.609 175.397 176.094 -0.147 0.000 1.346 53 V CA -0.073 62.053 62.300 -0.290 0.000 1.156 53 V CB -1.178 30.127 31.823 -0.864 0.000 1.029 53 V HN 0.496 nan 8.190 nan 0.000 0.428 54 D N 0.859 121.196 120.400 -0.105 0.000 4.478 54 D HA -0.084 4.556 4.640 -0.000 0.000 0.238 54 D C 0.227 176.527 176.300 0.000 0.000 1.056 54 D CA 1.211 55.189 54.000 -0.036 0.000 1.245 54 D CB -0.723 40.083 40.800 0.009 0.000 0.794 54 D HN 0.842 nan 8.370 nan 0.000 0.394 55 A N 1.620 124.431 122.820 -0.014 0.000 3.508 55 A HA 0.791 5.111 4.320 -0.000 0.000 0.169 55 A C 1.232 178.844 177.584 0.048 0.000 0.817 55 A CA 0.422 52.502 52.037 0.072 0.000 1.256 55 A CB -0.016 18.987 19.000 0.006 0.000 2.053 55 A HN 0.836 nan 8.150 nan 0.000 0.825 56 L N -1.688 119.562 121.223 0.045 0.000 3.683 56 L HA -0.323 4.017 4.340 -0.000 0.000 0.053 56 L C 1.635 178.533 176.870 0.047 0.000 4.276 56 L CA 2.132 56.981 54.840 0.014 0.000 0.727 56 L CB -1.368 40.671 42.059 -0.033 0.000 3.467 56 L HN 1.241 nan 8.230 nan 0.000 0.839 57 G N -0.956 107.862 108.800 0.030 0.000 2.653 57 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.212 57 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.212 57 G C 1.233 176.146 174.900 0.022 0.000 1.138 57 G CA 0.921 46.035 45.100 0.024 0.000 0.782 57 G HN 0.608 nan 8.290 nan 0.000 0.535 58 R N -1.822 118.707 120.500 0.048 0.000 2.194 58 R HA 0.314 4.654 4.340 -0.000 0.000 0.194 58 R C 0.028 176.263 176.300 -0.107 0.000 0.985 58 R CA -0.200 55.893 56.100 -0.012 0.000 1.104 58 R CB 0.273 30.601 30.300 0.047 0.000 1.092 58 R HN 0.209 nan 8.270 nan 0.000 0.555 59 F N 0.512 120.410 119.950 -0.087 0.000 2.461 59 F HA 0.408 4.935 4.527 -0.000 0.000 0.337 59 F C 0.010 175.785 175.800 -0.042 0.000 1.079 59 F CA -0.483 57.468 58.000 -0.082 0.000 1.032 59 F CB 0.965 39.891 39.000 -0.123 0.000 1.327 59 F HN -0.128 nan 8.300 nan 0.000 0.491 60 D N -0.131 120.403 120.400 0.222 0.000 2.947 60 D HA 0.597 5.237 4.640 -0.000 0.000 0.224 60 D C -1.726 174.678 176.300 0.173 0.000 1.230 60 D CA -0.275 53.806 54.000 0.135 0.000 0.871 60 D CB 2.280 43.136 40.800 0.092 0.000 1.671 60 D HN 0.633 nan 8.370 nan 0.000 0.507 61 A N 2.668 125.565 122.820 0.129 0.000 2.393 61 A HA 0.513 4.833 4.320 -0.000 0.000 0.306 61 A C -1.754 175.956 177.584 0.210 0.000 1.050 61 A CA -0.655 51.477 52.037 0.158 0.000 0.724 61 A CB 1.247 20.276 19.000 0.050 0.000 1.248 61 A HN 0.474 nan 8.150 nan 0.000 0.424 62 Y N 2.240 122.636 120.300 0.159 0.000 2.330 62 Y HA 0.740 5.290 4.550 -0.000 0.000 0.336 62 Y C -0.688 175.352 175.900 0.234 0.000 1.036 62 Y CA -1.013 57.191 58.100 0.173 0.000 1.125 62 Y CB 0.920 39.483 38.460 0.173 0.000 1.194 62 Y HN 0.547 nan 8.280 nan 0.000 0.469 63 I N 5.159 125.517 120.570 -0.354 0.000 2.569 63 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 63 I C -0.704 175.204 176.117 -0.349 0.000 1.088 63 I CA -0.639 60.515 61.300 -0.242 0.000 1.047 63 I CB 2.477 40.413 38.000 -0.107 0.000 1.237 63 I HN 0.516 nan 8.210 nan 0.000 0.421 64 T N 4.948 119.393 114.554 -0.181 0.000 2.867 64 T HA 0.631 4.981 4.350 -0.000 0.000 0.282 64 T C -0.761 173.888 174.700 -0.085 0.000 1.000 64 T CA -0.558 61.469 62.100 -0.123 0.000 1.042 64 T CB 2.074 70.959 68.868 0.028 0.000 0.973 64 T HN 0.264 nan 8.240 nan 0.000 0.465 65 V N 3.347 123.208 119.914 -0.088 0.000 2.697 65 V HA 0.604 4.724 4.120 -0.000 0.000 0.300 65 V C -0.924 175.173 176.094 0.004 0.000 1.115 65 V CA -0.667 61.618 62.300 -0.025 0.000 0.912 65 V CB 1.860 33.682 31.823 -0.001 0.000 1.024 65 V HN 0.788 nan 8.190 nan 0.000 0.431 66 R N 3.956 124.479 120.500 0.038 0.000 2.604 66 R HA 0.696 5.036 4.340 -0.000 0.000 0.281 66 R C -0.332 176.003 176.300 0.058 0.000 1.020 66 R CA 0.345 56.474 56.100 0.049 0.000 0.899 66 R CB 2.104 32.425 30.300 0.036 0.000 1.205 66 R HN 1.509 nan 8.270 nan 0.000 0.450 67 G N 1.415 110.254 108.800 0.065 0.000 2.788 67 G HA2 0.308 4.268 3.960 -0.000 0.000 0.686 67 G HA3 0.308 4.268 3.960 -0.000 0.000 0.686 67 G C 0.224 175.162 174.900 0.063 0.000 1.147 67 G CA -0.326 44.808 45.100 0.056 0.000 0.755 67 G HN 1.367 nan 8.290 nan 0.000 0.634 68 G N 0.191 109.021 108.800 0.051 0.000 2.498 68 G HA2 0.516 4.476 3.960 -0.000 0.000 0.251 68 G HA3 0.516 4.476 3.960 -0.000 0.000 0.251 68 G C 1.097 176.027 174.900 0.050 0.000 1.170 68 G CA 1.096 46.223 45.100 0.045 0.000 0.944 68 G HN 2.793 nan 8.290 nan 0.000 0.567 69 G N -1.428 107.401 108.800 0.048 0.000 2.658 69 G HA2 0.636 4.596 3.960 -0.000 0.000 0.292 69 G HA3 0.636 4.596 3.960 -0.000 0.000 0.292 69 G C 0.485 175.422 174.900 0.062 0.000 1.320 69 G CA 0.435 45.560 45.100 0.041 0.000 0.933 69 G HN 0.706 nan 8.290 nan 0.000 0.476 70 K N 0.022 120.454 120.400 0.054 0.000 2.280 70 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 70 K C 2.506 179.083 176.600 -0.038 0.000 1.047 70 K CA 1.335 57.681 56.287 0.099 0.000 0.942 70 K CB 0.070 32.620 32.500 0.083 0.000 0.739 70 K HN 0.345 nan 8.250 nan 0.000 0.457 71 S N 0.192 115.858 115.700 -0.056 0.000 2.387 71 S HA -0.055 4.415 4.470 -0.000 0.000 0.226 71 S C 2.006 176.571 174.600 -0.059 0.000 1.026 71 S CA 1.204 59.349 58.200 -0.092 0.000 0.972 71 S CB -0.178 62.984 63.200 -0.064 0.000 0.814 71 S HN 0.476 nan 8.310 nan 0.000 0.477 72 G N 0.553 109.345 108.800 -0.013 0.000 2.403 72 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.216 72 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.216 72 G C 1.424 176.338 174.900 0.024 0.000 1.154 72 G CA 0.460 45.563 45.100 0.006 0.000 0.784 72 G HN 0.583 nan 8.290 nan 0.000 0.538 73 Q N -0.042 119.798 119.800 0.067 0.000 2.084 73 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 73 Q C 2.572 178.632 176.000 0.099 0.000 0.978 73 Q CA 0.981 56.866 55.803 0.137 0.000 0.844 73 Q CB -0.259 28.660 28.738 0.302 0.000 0.898 73 Q HN 0.497 nan 8.270 nan 0.000 0.426 74 I N 1.363 121.907 120.570 -0.043 0.000 2.151 74 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 74 I C 1.877 177.972 176.117 -0.037 0.000 1.080 74 I CA 1.264 62.476 61.300 -0.148 0.000 1.339 74 I CB -0.366 37.438 38.000 -0.327 0.000 1.039 74 I HN 0.217 nan 8.210 nan 0.000 0.409 75 D N 0.788 121.170 120.400 -0.030 0.000 2.117 75 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 75 D C 2.252 178.553 176.300 0.001 0.000 0.982 75 D CA 1.597 55.593 54.000 -0.007 0.000 0.828 75 D CB -0.030 40.768 40.800 -0.004 0.000 0.967 75 D HN 0.367 nan 8.370 nan 0.000 0.464 76 A N 1.282 124.108 122.820 0.009 0.000 1.858 76 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 76 A C 2.398 179.969 177.584 -0.022 0.000 1.190 76 A CA 0.929 52.965 52.037 -0.002 0.000 0.617 76 A CB -0.855 18.152 19.000 0.013 0.000 0.827 76 A HN 0.180 nan 8.150 nan 0.000 0.443 77 I N -0.435 120.141 120.570 0.009 0.000 2.185 77 I HA -0.310 3.860 4.170 -0.000 0.000 0.246 77 I C 2.602 178.679 176.117 -0.066 0.000 1.088 77 I CA 1.765 63.063 61.300 -0.004 0.000 1.347 77 I CB -0.247 37.822 38.000 0.114 0.000 1.041 77 I HN 0.302 nan 8.210 nan 0.000 0.415 78 K N 0.960 121.327 120.400 -0.055 0.000 2.209 78 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 78 K C 2.071 178.609 176.600 -0.104 0.000 1.048 78 K CA 1.241 57.465 56.287 -0.105 0.000 0.940 78 K CB -0.133 32.331 32.500 -0.060 0.000 0.729 78 K HN 0.360 nan 8.250 nan 0.000 0.451 79 L N -0.267 120.918 121.223 -0.063 0.000 2.049 79 L HA -0.065 4.275 4.340 -0.000 0.000 0.203 79 L C 2.324 179.128 176.870 -0.111 0.000 1.074 79 L CA 1.468 56.276 54.840 -0.054 0.000 0.749 79 L CB -0.885 41.152 42.059 -0.036 0.000 0.907 79 L HN 0.273 nan 8.230 nan 0.000 0.439 80 G N 0.464 109.172 108.800 -0.152 0.000 2.513 80 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 80 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 80 G C 1.518 176.276 174.900 -0.237 0.000 1.160 80 G CA 1.226 46.179 45.100 -0.245 0.000 0.767 80 G HN 0.380 nan 8.290 nan 0.000 0.571 81 I N 1.312 121.754 120.570 -0.214 0.000 2.142 81 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 81 I C 3.349 179.327 176.117 -0.231 0.000 1.078 81 I CA 1.097 62.254 61.300 -0.238 0.000 1.343 81 I CB -0.405 37.435 38.000 -0.266 0.000 1.046 81 I HN 0.273 nan 8.210 nan 0.000 0.405 82 A N 0.769 123.466 122.820 -0.205 0.000 1.940 82 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 82 A C 2.385 179.921 177.584 -0.080 0.000 1.176 82 A CA 1.635 53.584 52.037 -0.146 0.000 0.631 82 A CB -0.565 18.405 19.000 -0.051 0.000 0.814 82 A HN 0.353 nan 8.150 nan 0.000 0.446 83 R N -0.807 119.641 120.500 -0.087 0.000 2.055 83 R HA 0.013 4.353 4.340 -0.000 0.000 0.228 83 R C 2.627 178.910 176.300 -0.029 0.000 1.143 83 R CA 1.134 57.203 56.100 -0.053 0.000 0.945 83 R CB -0.548 29.700 30.300 -0.087 0.000 0.841 83 R HN 0.479 nan 8.270 nan 0.000 0.429 84 A N 1.423 124.198 122.820 -0.075 0.000 1.892 84 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 84 A C 2.104 179.703 177.584 0.026 0.000 1.188 84 A CA 1.416 53.462 52.037 0.015 0.000 0.631 84 A CB -0.710 18.279 19.000 -0.019 0.000 0.822 84 A HN 0.179 nan 8.150 nan 0.000 0.447 85 L N -0.496 120.677 121.223 -0.084 0.000 2.103 85 L HA -0.237 4.103 4.340 -0.000 0.000 0.215 85 L C 2.533 179.531 176.870 0.214 0.000 1.080 85 L CA 1.853 56.672 54.840 -0.034 0.000 0.764 85 L CB -0.517 41.463 42.059 -0.131 0.000 0.890 85 L HN 0.247 nan 8.230 nan 0.000 0.435 86 V N -1.459 118.539 119.914 0.141 0.000 2.453 86 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 86 V C 2.397 178.553 176.094 0.103 0.000 1.048 86 V CA 1.454 63.838 62.300 0.140 0.000 1.049 86 V CB -0.458 31.424 31.823 0.098 0.000 0.672 86 V HN 0.527 nan 8.190 nan 0.000 0.457 87 Q N -0.983 118.905 119.800 0.145 0.000 2.050 87 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 87 Q C 2.237 178.351 176.000 0.190 0.000 0.980 87 Q CA 2.244 58.175 55.803 0.213 0.000 0.840 87 Q CB -0.373 28.580 28.738 0.357 0.000 0.898 87 Q HN 0.749 nan 8.270 nan 0.000 0.424 88 Y N 1.163 121.379 120.300 -0.141 0.000 2.114 88 Y HA -0.192 4.358 4.550 -0.000 0.000 0.282 88 Y C 0.564 176.298 175.900 -0.277 0.000 1.165 88 Y CA 1.411 59.141 58.100 -0.616 0.000 1.148 88 Y CB 0.261 38.256 38.460 -0.775 0.000 0.972 88 Y HN 0.011 nan 8.280 nan 0.000 0.504 89 N N -0.408 118.114 118.700 -0.296 0.000 2.621 89 N HA 0.160 4.900 4.740 -0.000 0.000 0.271 89 N C -2.367 172.985 175.510 -0.264 0.000 1.181 89 N CA -1.753 51.004 53.050 -0.488 0.000 0.805 89 N CB 1.429 39.323 38.487 -0.988 0.000 1.351 89 N HN -0.002 nan 8.380 nan 0.000 0.539 90 P HA -0.126 nan 4.420 nan 0.000 0.216 90 P C 0.238 177.527 177.300 -0.019 0.000 1.150 90 P CA 1.282 64.361 63.100 -0.035 0.000 0.843 90 P CB 0.456 32.140 31.700 -0.026 0.000 0.787 91 D N -1.467 118.886 120.400 -0.078 0.000 2.389 91 D HA -0.159 4.481 4.640 -0.000 0.000 0.221 91 D C 1.839 178.189 176.300 0.084 0.000 0.974 91 D CA 0.744 54.728 54.000 -0.026 0.000 0.923 91 D CB -0.838 39.922 40.800 -0.067 0.000 0.892 91 D HN 0.403 nan 8.370 nan 0.000 0.518 92 Y N 0.507 120.816 120.300 0.015 0.000 2.200 92 Y HA -0.147 4.403 4.550 -0.000 0.000 0.290 92 Y C 2.444 178.358 175.900 0.023 0.000 1.137 92 Y CA 0.318 58.431 58.100 0.023 0.000 1.163 92 Y CB 0.102 38.575 38.460 0.022 0.000 0.988 92 Y HN -0.102 nan 8.280 nan 0.000 0.518 93 R N 0.308 120.921 120.500 0.189 0.000 2.162 93 R HA -0.307 4.033 4.340 -0.000 0.000 0.245 93 R C 2.438 178.789 176.300 0.084 0.000 1.129 93 R CA 1.660 57.826 56.100 0.109 0.000 0.940 93 R CB -0.953 29.391 30.300 0.074 0.000 0.875 93 R HN 0.331 nan 8.270 nan 0.000 0.437 94 A N 0.401 123.267 122.820 0.076 0.000 2.159 94 A HA -0.221 4.099 4.320 -0.000 0.000 0.222 94 A C 1.919 179.535 177.584 0.053 0.000 1.163 94 A CA 1.663 53.733 52.037 0.055 0.000 0.664 94 A CB -0.136 18.894 19.000 0.050 0.000 0.803 94 A HN 0.129 nan 8.150 nan 0.000 0.470 95 K N -2.449 117.995 120.400 0.073 0.000 2.511 95 K HA 0.253 4.573 4.320 -0.000 0.000 0.209 95 K C 1.272 177.900 176.600 0.047 0.000 1.301 95 K CA 0.122 56.441 56.287 0.054 0.000 0.967 95 K CB 0.093 32.632 32.500 0.065 0.000 1.109 95 K HN 0.386 nan 8.250 nan 0.000 0.561 96 L N 1.541 122.804 121.223 0.066 0.000 2.341 96 L HA 0.102 4.442 4.340 -0.000 0.000 0.214 96 L C 1.615 178.545 176.870 0.100 0.000 1.115 96 L CA 1.625 56.523 54.840 0.097 0.000 0.820 96 L CB 0.055 42.157 42.059 0.072 0.000 0.944 96 L HN -0.065 nan 8.230 nan 0.000 0.452 97 K N -0.040 120.386 120.400 0.043 0.000 2.137 97 K HA 0.066 4.386 4.320 -0.000 0.000 0.202 97 K C -0.729 175.835 176.600 -0.060 0.000 1.052 97 K CA 0.875 57.161 56.287 -0.002 0.000 0.961 97 K CB -0.930 31.576 32.500 0.010 0.000 0.741 97 K HN 0.308 nan 8.250 nan 0.000 0.452 98 P HA -0.151 nan 4.420 nan 0.000 0.224 98 P C 0.731 177.947 177.300 -0.140 0.000 1.142 98 P CA 1.089 64.146 63.100 -0.072 0.000 0.778 98 P CB 0.132 31.807 31.700 -0.042 0.000 0.764 99 L N -2.109 118.977 121.223 -0.228 0.000 2.513 99 L HA 0.267 4.607 4.340 -0.000 0.000 0.222 99 L C 1.882 178.409 176.870 -0.571 0.000 1.096 99 L CA 1.390 55.947 54.840 -0.470 0.000 0.857 99 L CB -1.661 39.940 42.059 -0.763 0.000 1.026 99 L HN 0.153 nan 8.230 nan 0.000 0.469 100 G N -0.215 108.377 108.800 -0.347 0.000 2.148 100 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.254 100 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.254 100 G C 0.942 175.740 174.900 -0.170 0.000 0.981 100 G CA 0.438 45.403 45.100 -0.225 0.000 0.670 100 G HN 0.346 nan 8.290 nan 0.000 0.528 101 F N 0.048 119.973 119.950 -0.041 0.000 2.307 101 F HA 0.075 4.602 4.527 -0.000 0.000 0.301 101 F C 2.458 178.231 175.800 -0.047 0.000 1.076 101 F CA 1.107 59.077 58.000 -0.050 0.000 1.383 101 F CB -0.068 38.892 39.000 -0.067 0.000 1.055 101 F HN 0.258 nan 8.300 nan 0.000 0.526 102 L N -0.486 120.809 121.223 0.120 0.000 2.612 102 L HA 0.064 4.404 4.340 -0.000 0.000 0.230 102 L C 0.354 177.242 176.870 0.030 0.000 1.140 102 L CA 0.093 54.971 54.840 0.063 0.000 0.896 102 L CB -0.646 41.444 42.059 0.051 0.000 1.065 102 L HN -0.096 nan 8.230 nan 0.000 0.447 103 T N 0.655 115.221 114.554 0.020 0.000 2.845 103 T HA 0.233 4.583 4.350 -0.000 0.000 0.288 103 T C 0.285 174.990 174.700 0.009 0.000 0.980 103 T CA -0.435 61.667 62.100 0.003 0.000 1.071 103 T CB 1.663 70.521 68.868 -0.017 0.000 0.941 103 T HN 0.003 nan 8.240 nan 0.000 0.487 104 R N 3.226 123.729 120.500 0.005 0.000 2.230 104 R HA 0.066 4.406 4.340 -0.000 0.000 0.337 104 R C -0.362 175.939 176.300 0.002 0.000 1.063 104 R CA -0.492 55.611 56.100 0.005 0.000 0.935 104 R CB 0.172 30.475 30.300 0.004 0.000 1.121 104 R HN 0.686 nan 8.270 nan 0.000 0.486 105 D N 3.359 123.760 120.400 0.002 0.000 2.479 105 D HA -0.075 4.565 4.640 -0.000 0.000 0.257 105 D C 0.245 176.544 176.300 -0.000 0.000 1.230 105 D CA 0.337 54.337 54.000 -0.001 0.000 0.912 105 D CB 0.912 41.712 40.800 0.000 0.000 1.130 105 D HN 0.579 nan 8.370 nan 0.000 0.515 106 A N 5.411 128.230 122.820 -0.002 0.000 2.307 106 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 106 A C 1.057 178.641 177.584 -0.001 0.000 1.228 106 A CA -0.187 51.850 52.037 -0.001 0.000 0.857 106 A CB 0.124 19.123 19.000 -0.001 0.000 0.897 106 A HN 0.533 nan 8.150 nan 0.000 0.495 107 R N -0.150 120.349 120.500 -0.003 0.000 2.484 107 R HA 0.362 4.702 4.340 -0.000 0.000 0.293 107 R C -1.031 175.269 176.300 -0.001 0.000 1.023 107 R CA 0.305 56.403 56.100 -0.003 0.000 1.037 107 R CB 0.559 30.856 30.300 -0.005 0.000 0.951 107 R HN 0.129 nan 8.270 nan 0.000 0.418 108 V N 3.165 123.079 119.914 -0.000 0.000 3.087 108 V HA 0.107 4.227 4.120 -0.000 0.000 0.306 108 V C -0.259 175.836 176.094 0.002 0.000 1.187 108 V CA -0.995 61.306 62.300 0.002 0.000 0.999 108 V CB 2.679 34.504 31.823 0.004 0.000 1.049 108 V HN 0.458 nan 8.190 nan 0.000 0.431 109 V N 2.965 122.881 119.914 0.003 0.000 2.506 109 V HA -0.018 4.102 4.120 -0.000 0.000 0.296 109 V C 0.675 176.771 176.094 0.003 0.000 1.004 109 V CA 0.558 62.861 62.300 0.004 0.000 1.150 109 V CB 0.269 32.096 31.823 0.006 0.000 0.911 109 V HN 0.911 nan 8.190 nan 0.000 0.476 110 E N 5.704 125.904 120.200 0.001 0.000 2.360 110 E HA 0.117 4.467 4.350 -0.000 0.000 0.269 110 E C 0.629 177.230 176.600 0.001 0.000 1.022 110 E CA -0.788 55.611 56.400 -0.001 0.000 0.887 110 E CB 0.500 30.197 29.700 -0.005 0.000 0.990 110 E HN 0.551 nan 8.360 nan 0.000 0.426 111 R N 3.650 124.150 120.500 -0.001 0.000 2.638 111 R HA -0.060 4.280 4.340 -0.000 0.000 0.268 111 R C -0.378 175.921 176.300 -0.000 0.000 1.006 111 R CA 0.242 56.344 56.100 0.003 0.000 1.088 111 R CB 0.538 30.838 30.300 0.001 0.000 0.950 111 R HN 0.406 nan 8.270 nan 0.000 0.419 112 K N 4.413 124.819 120.400 0.010 0.000 2.262 112 K HA 0.062 4.382 4.320 -0.000 0.000 0.288 112 K C -0.836 175.768 176.600 0.007 0.000 1.090 112 K CA -0.274 56.021 56.287 0.014 0.000 0.918 112 K CB 0.236 32.755 32.500 0.031 0.000 1.139 112 K HN 0.273 nan 8.250 nan 0.000 0.462 113 K N 3.444 123.823 120.400 -0.034 0.000 2.326 113 K HA 0.069 4.389 4.320 -0.000 0.000 0.275 113 K C -0.088 176.460 176.600 -0.086 0.000 1.018 113 K CA -0.190 56.030 56.287 -0.112 0.000 0.962 113 K CB 0.064 32.453 32.500 -0.185 0.000 0.953 113 K HN 0.372 nan 8.250 nan 0.000 0.475 114 Y N -0.518 119.779 120.300 -0.005 0.000 2.299 114 Y HA 0.424 4.974 4.550 -0.000 0.000 0.335 114 Y C 1.495 177.379 175.900 -0.026 0.000 1.287 114 Y CA -0.299 57.793 58.100 -0.012 0.000 1.424 114 Y CB 0.150 38.604 38.460 -0.009 0.000 1.326 114 Y HN 0.702 nan 8.280 nan 0.000 0.567 115 G N 0.758 109.687 108.800 0.214 0.000 2.640 115 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.226 115 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.226 115 G C 0.276 175.140 174.900 -0.059 0.000 1.222 115 G CA 0.329 45.481 45.100 0.088 0.000 0.729 115 G HN 0.712 nan 8.290 nan 0.000 0.516 116 K N -0.138 120.214 120.400 -0.081 0.000 2.109 116 K HA 0.566 4.886 4.320 -0.000 0.000 0.243 116 K C 0.788 177.332 176.600 -0.094 0.000 1.006 116 K CA -0.717 55.506 56.287 -0.107 0.000 0.917 116 K CB 0.683 33.147 32.500 -0.060 0.000 1.081 116 K HN 0.237 nan 8.250 nan 0.000 0.468 117 H N 0.872 119.950 119.070 0.014 0.000 2.525 117 H HA 0.095 4.651 4.556 -0.000 0.000 0.275 117 H C -0.100 175.233 175.328 0.009 0.000 0.984 117 H CA 0.954 57.011 56.048 0.015 0.000 1.264 117 H CB 0.531 30.299 29.762 0.009 0.000 1.432 117 H HN 0.385 nan 8.280 nan 0.000 0.549 118 K N -0.810 119.661 120.400 0.118 0.000 3.513 118 K HA 0.400 4.720 4.320 -0.000 0.000 0.164 118 K C 0.228 176.846 176.600 0.029 0.000 1.041 118 K CA 0.480 56.806 56.287 0.065 0.000 0.761 118 K CB 1.553 34.087 32.500 0.057 0.000 0.811 118 K HN 0.084 nan 8.250 nan 0.000 0.510 119 A N 0.738 123.563 122.820 0.008 0.000 2.079 119 A HA -0.335 3.985 4.320 -0.000 0.000 0.230 119 A C 1.492 179.064 177.584 -0.019 0.000 0.537 119 A CA 1.953 53.982 52.037 -0.014 0.000 1.134 119 A CB -0.919 18.077 19.000 -0.006 0.000 1.423 119 A HN 0.478 nan 8.150 nan 0.000 0.706 120 R N -2.637 117.863 120.500 0.000 0.000 2.622 120 R HA 0.177 4.517 4.340 -0.000 0.000 0.180 120 R C 0.720 177.032 176.300 0.020 0.000 0.813 120 R CA -0.217 55.883 56.100 0.001 0.000 1.049 120 R CB 0.005 30.305 30.300 -0.000 0.000 1.438 120 R HN 0.354 nan 8.270 nan 0.000 0.636 121 R N 2.961 123.485 120.500 0.041 0.000 2.614 121 R HA 0.016 4.356 4.340 -0.000 0.000 0.335 121 R C -1.013 175.345 176.300 0.097 0.000 0.859 121 R CA 0.301 56.445 56.100 0.073 0.000 1.123 121 R CB -0.199 30.157 30.300 0.094 0.000 0.887 121 R HN 0.235 nan 8.270 nan 0.000 0.407 122 A N 8.440 131.305 122.820 0.074 0.000 2.290 122 A HA 0.507 4.827 4.320 -0.000 0.000 0.310 122 A C -2.013 175.624 177.584 0.089 0.000 1.202 122 A CA -1.574 50.489 52.037 0.043 0.000 0.837 122 A CB 0.588 19.609 19.000 0.035 0.000 1.139 122 A HN 0.576 nan 8.150 nan 0.000 0.509 123 P HA 0.037 nan 4.420 nan 0.000 0.266 123 P C -0.657 176.697 177.300 0.090 0.000 1.193 123 P CA 0.183 63.316 63.100 0.056 0.000 0.770 123 P CB 0.457 32.046 31.700 -0.185 0.000 0.836 124 Q N 2.079 121.928 119.800 0.080 0.000 2.214 124 Q HA 0.466 4.806 4.340 -0.000 0.000 0.251 124 Q C -1.079 174.915 176.000 -0.010 0.000 0.936 124 Q CA -0.815 54.950 55.803 -0.064 0.000 0.894 124 Q CB 0.901 29.564 28.738 -0.125 0.000 1.252 124 Q HN 0.513 nan 8.270 nan 0.000 0.448 125 Y N -0.696 119.619 120.300 0.025 0.000 2.468 125 Y HA 0.593 5.143 4.550 -0.000 0.000 0.342 125 Y C 0.340 176.249 175.900 0.016 0.000 1.021 125 Y CA -0.703 57.408 58.100 0.018 0.000 1.079 125 Y CB 1.279 39.746 38.460 0.011 0.000 1.226 125 Y HN 0.883 nan 8.280 nan 0.000 0.460 126 S N 1.556 117.370 115.700 0.189 0.000 2.074 126 S HA 0.127 4.597 4.470 -0.000 0.000 0.169 126 S C 0.145 174.857 174.600 0.187 0.000 1.394 126 S CA -0.188 58.081 58.200 0.116 0.000 1.971 126 S CB -0.399 62.849 63.200 0.081 0.000 0.449 126 S HN 0.573 nan 8.310 nan 0.000 0.364 127 K N 2.205 122.679 120.400 0.123 0.000 2.199 127 K HA 0.224 4.544 4.320 -0.000 0.000 0.226 127 K C 0.570 177.234 176.600 0.107 0.000 1.237 127 K CA -0.106 56.246 56.287 0.108 0.000 1.170 127 K CB -0.471 32.066 32.500 0.060 0.000 1.418 127 K HN 0.436 nan 8.250 nan 0.000 0.255 128 R N 0.000 120.601 120.500 0.169 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.105 56.100 0.008 0.000 0.921 128 R CB 0.000 30.176 30.300 -0.207 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535