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 2jkj_1_F DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEKC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCDARQVALK ADTDNFEQGK FFLISDNNRD KLYVNIRPTD NSAWTTDNGV DATA SEQUENCE FYKNDVGSWG GIIGIYVDGQ QTNTPPGNYT LTLTGGYWAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.776 174.900 -0.207 0.000 0.946 0 G CA 0.000 45.027 45.100 -0.122 0.000 0.502 1 S N 0.264 115.571 115.700 -0.654 0.000 2.526 1 S HA 0.815 5.285 4.470 0.000 0.000 0.293 1 S C -1.133 173.280 174.600 -0.313 0.000 1.092 1 S CA -0.673 57.336 58.200 -0.319 0.000 0.980 1 S CB 1.321 64.374 63.200 -0.246 0.000 1.048 1 S HN 0.652 nan 8.310 nan 0.000 0.483 2 F N 3.138 123.008 119.950 -0.133 0.000 2.443 2 F HA 0.618 5.145 4.527 0.000 0.000 0.335 2 F C -0.145 175.559 175.800 -0.160 0.000 1.104 2 F CA -0.216 57.755 58.000 -0.050 0.000 1.013 2 F CB 1.591 40.658 39.000 0.112 0.000 1.136 2 F HN 0.415 nan 8.300 nan 0.000 0.470 3 T N 7.229 121.057 114.554 -1.210 0.000 2.791 3 T HA 0.329 4.679 4.350 0.000 0.000 0.288 3 T C -2.729 171.101 174.700 -1.449 0.000 0.999 3 T CA -1.414 59.984 62.100 -1.169 0.000 0.952 3 T CB 1.301 69.437 68.868 -1.219 0.000 0.938 3 T HN 0.305 nan 8.240 nan 0.000 0.444 4 P HA 0.266 nan 4.420 nan 0.000 0.270 4 P C -0.427 176.692 177.300 -0.302 0.000 1.242 4 P CA -0.004 62.840 63.100 -0.427 0.000 0.768 4 P CB 0.479 32.124 31.700 -0.091 0.000 0.820 5 S N 2.766 118.350 115.700 -0.194 0.000 2.777 5 S HA 0.600 5.070 4.470 0.000 0.000 0.140 5 S C -0.455 174.177 174.600 0.053 0.000 1.233 5 S CA 0.049 58.216 58.200 -0.055 0.000 1.157 5 S CB -0.667 62.517 63.200 -0.027 0.000 1.600 5 S HN 0.654 nan 8.310 nan 0.000 0.432 6 G N 1.368 110.209 108.800 0.069 0.000 2.327 6 G HA2 0.409 4.369 3.960 0.000 0.000 0.291 6 G HA3 0.409 4.369 3.960 0.000 0.000 0.291 6 G C -0.506 174.449 174.900 0.091 0.000 1.290 6 G CA 0.112 45.270 45.100 0.097 0.000 0.857 6 G HN 0.879 nan 8.290 nan 0.000 0.520 7 T N -2.071 112.537 114.554 0.090 0.000 2.881 7 T HA 0.689 5.039 4.350 0.000 0.000 0.278 7 T C 0.084 174.834 174.700 0.082 0.000 0.982 7 T CA -0.081 62.063 62.100 0.074 0.000 0.989 7 T CB 1.631 70.534 68.868 0.058 0.000 1.058 7 T HN 0.630 nan 8.240 nan 0.000 0.529 8 T N 0.828 115.421 114.554 0.064 0.000 2.794 8 T HA 0.642 4.992 4.350 0.000 0.000 0.280 8 T C 0.286 175.010 174.700 0.039 0.000 0.987 8 T CA -0.612 61.522 62.100 0.058 0.000 0.993 8 T CB 1.109 70.009 68.868 0.053 0.000 0.939 8 T HN 0.973 nan 8.240 nan 0.000 0.449 9 G N 1.692 110.510 108.800 0.030 0.000 2.416 9 G HA2 0.565 4.525 3.960 0.000 0.000 0.324 9 G HA3 0.565 4.525 3.960 0.000 0.000 0.324 9 G C -0.621 174.277 174.900 -0.003 0.000 1.194 9 G CA -0.572 44.535 45.100 0.011 0.000 0.922 9 G HN 0.622 nan 8.290 nan 0.000 0.467 10 T N 1.345 115.895 114.554 -0.006 0.000 2.786 10 T HA 0.481 4.831 4.350 0.000 0.000 0.283 10 T C -0.051 174.638 174.700 -0.019 0.000 0.992 10 T CA -0.326 61.768 62.100 -0.009 0.000 0.954 10 T CB 1.522 70.390 68.868 0.001 0.000 0.934 10 T HN 0.353 nan 8.240 nan 0.000 0.440 11 T N 5.074 119.612 114.554 -0.027 0.000 2.753 11 T HA 0.343 4.693 4.350 0.000 0.000 0.297 11 T C 0.035 174.730 174.700 -0.008 0.000 0.981 11 T CA -0.716 61.364 62.100 -0.033 0.000 0.956 11 T CB 0.399 69.229 68.868 -0.063 0.000 0.936 11 T HN 0.361 nan 8.240 nan 0.000 0.463 12 K N 2.813 123.212 120.400 -0.002 0.000 2.182 12 K HA 0.717 5.037 4.320 0.000 0.000 0.262 12 K C -1.085 175.532 176.600 0.028 0.000 0.957 12 K CA -1.007 55.291 56.287 0.020 0.000 0.842 12 K CB 2.178 34.686 32.500 0.013 0.000 1.099 12 K HN 0.311 nan 8.250 nan 0.000 0.438 13 L N 0.803 122.065 121.223 0.066 0.000 2.493 13 L HA 0.329 4.669 4.340 0.000 0.000 0.265 13 L C -1.312 175.635 176.870 0.129 0.000 0.954 13 L CA -0.025 54.856 54.840 0.070 0.000 0.844 13 L CB 2.544 44.629 42.059 0.042 0.000 1.302 13 L HN 0.507 nan 8.230 nan 0.000 0.405 14 T N 4.163 118.771 114.554 0.090 0.000 2.756 14 T HA 0.568 4.918 4.350 0.000 0.000 0.290 14 T C -0.524 174.234 174.700 0.097 0.000 0.985 14 T CA -0.277 61.888 62.100 0.109 0.000 0.955 14 T CB 1.167 70.070 68.868 0.059 0.000 0.930 14 T HN 0.359 nan 8.240 nan 0.000 0.451 15 V N 4.792 124.798 119.914 0.153 0.000 2.439 15 V HA 0.679 4.799 4.120 0.000 0.000 0.282 15 V C 0.752 176.893 176.094 0.078 0.000 1.039 15 V CA -0.480 61.869 62.300 0.082 0.000 0.913 15 V CB 1.498 33.341 31.823 0.032 0.000 0.983 15 V HN 1.100 nan 8.190 nan 0.000 0.460 16 T N 1.303 115.881 114.554 0.040 0.000 2.831 16 T HA 0.634 4.984 4.350 0.000 0.000 0.287 16 T C -0.345 174.368 174.700 0.021 0.000 1.070 16 T CA -0.848 61.272 62.100 0.033 0.000 1.010 16 T CB 2.043 70.926 68.868 0.025 0.000 1.264 16 T HN 0.535 nan 8.240 nan 0.000 0.532 17 E N 0.106 120.317 120.200 0.018 0.000 2.849 17 E HA 0.312 4.662 4.350 0.000 0.000 0.257 17 E C 1.185 177.790 176.600 0.009 0.000 1.306 17 E CA -0.936 55.472 56.400 0.012 0.000 1.058 17 E CB 0.648 30.355 29.700 0.012 0.000 1.249 17 E HN 0.566 nan 8.360 nan 0.000 0.638 18 K N 0.208 120.612 120.400 0.006 0.000 2.020 18 K HA -0.144 4.176 4.320 0.000 0.000 0.212 18 K C 0.971 177.574 176.600 0.005 0.000 1.050 18 K CA 0.874 57.163 56.287 0.005 0.000 0.929 18 K CB -0.319 32.183 32.500 0.003 0.000 0.714 18 K HN 0.452 nan 8.250 nan 0.000 0.443 19 C N 3.247 122.551 119.300 0.005 0.000 2.667 19 C HA 0.102 4.562 4.460 0.000 0.000 0.385 19 C C 0.073 175.067 174.990 0.007 0.000 1.299 19 C CA -0.365 58.656 59.018 0.005 0.000 1.554 19 C CB -1.299 26.444 27.740 0.005 0.000 2.275 19 C HN 0.292 nan 8.230 nan 0.000 0.588 20 Q N 4.328 124.132 119.800 0.006 0.000 2.347 20 Q HA 0.536 4.876 4.340 0.000 0.000 0.262 20 Q C -1.084 174.920 176.000 0.006 0.000 0.980 20 Q CA -0.382 55.425 55.803 0.008 0.000 0.867 20 Q CB 1.424 30.166 28.738 0.007 0.000 1.242 20 Q HN 0.727 nan 8.270 nan 0.000 0.453 21 V N 5.608 125.526 119.914 0.007 0.000 2.275 21 V HA 0.355 4.475 4.120 0.000 0.000 0.272 21 V C -0.301 175.797 176.094 0.006 0.000 1.028 21 V CA -0.592 61.712 62.300 0.006 0.000 0.810 21 V CB 0.929 32.755 31.823 0.005 0.000 1.043 21 V HN 0.700 nan 8.190 nan 0.000 0.453 22 R N 3.286 123.789 120.500 0.005 0.000 2.248 22 R HA 0.513 4.853 4.340 0.000 0.000 0.328 22 R C -0.740 175.562 176.300 0.004 0.000 1.067 22 R CA -0.271 55.832 56.100 0.005 0.000 0.924 22 R CB 1.180 31.483 30.300 0.004 0.000 1.013 22 R HN 0.506 nan 8.270 nan 0.000 0.454 23 V N 3.128 123.044 119.914 0.004 0.000 2.435 23 V HA 0.630 4.750 4.120 0.000 0.000 0.290 23 V C 0.988 177.083 176.094 0.002 0.000 1.030 23 V CA -0.097 62.204 62.300 0.002 0.000 0.881 23 V CB 1.099 32.923 31.823 0.002 0.000 0.983 23 V HN 1.075 nan 8.190 nan 0.000 0.445 24 G N 4.498 113.299 108.800 0.001 0.000 2.593 24 G HA2 -0.170 3.790 3.960 0.000 0.000 0.237 24 G HA3 -0.170 3.790 3.960 0.000 0.000 0.237 24 G C -0.532 174.368 174.900 0.001 0.000 1.312 24 G CA -0.204 44.896 45.100 0.001 0.000 0.896 24 G HN 0.698 nan 8.290 nan 0.000 0.574 25 D N 0.101 120.501 120.400 0.000 0.000 2.400 25 D HA 0.360 5.000 4.640 0.000 0.000 0.238 25 D C 1.009 177.309 176.300 0.000 0.000 1.157 25 D CA -0.027 53.973 54.000 0.000 0.000 0.889 25 D CB 0.991 41.791 40.800 -0.000 0.000 1.199 25 D HN 0.739 nan 8.370 nan 0.000 0.436 26 L N 1.764 122.987 121.223 -0.000 0.000 2.490 26 L HA 0.195 4.535 4.340 0.000 0.000 0.274 26 L C 0.275 177.144 176.870 -0.001 0.000 1.201 26 L CA 0.741 55.581 54.840 -0.000 0.000 0.869 26 L CB 0.241 42.299 42.059 -0.002 0.000 1.123 26 L HN 0.555 nan 8.230 nan 0.000 0.484 27 T N 1.212 115.766 114.554 0.000 0.000 2.843 27 T HA 0.501 4.851 4.350 0.000 0.000 0.302 27 T C -0.561 174.139 174.700 0.001 0.000 1.232 27 T CA -0.881 61.220 62.100 0.001 0.000 1.009 27 T CB 0.880 69.750 68.868 0.004 0.000 1.254 27 T HN 0.393 nan 8.240 nan 0.000 0.504 28 V N 1.567 121.481 119.914 -0.001 0.000 2.425 28 V HA 0.538 4.658 4.120 0.000 0.000 0.276 28 V C 0.680 176.778 176.094 0.007 0.000 1.017 28 V CA 0.206 62.505 62.300 -0.002 0.000 1.062 28 V CB -0.721 31.096 31.823 -0.010 0.000 0.997 28 V HN 1.242 nan 8.190 nan 0.000 0.476 29 A N 6.242 129.065 122.820 0.005 0.000 2.449 29 A HA 0.910 5.230 4.320 0.000 0.000 0.302 29 A C -0.531 177.056 177.584 0.005 0.000 1.048 29 A CA -0.904 51.140 52.037 0.012 0.000 0.708 29 A CB 1.789 20.797 19.000 0.013 0.000 1.274 29 A HN 0.745 nan 8.150 nan 0.000 0.410 30 K N 0.333 120.736 120.400 0.005 0.000 2.536 30 K HA 0.630 4.950 4.320 0.000 0.000 0.269 30 K C -0.722 175.877 176.600 -0.002 0.000 0.965 30 K CA -0.693 55.592 56.287 -0.003 0.000 0.860 30 K CB 2.235 34.726 32.500 -0.015 0.000 1.423 30 K HN 0.835 nan 8.250 nan 0.000 0.438 31 T N -1.418 113.133 114.554 -0.004 0.000 2.909 31 T HA 0.215 4.565 4.350 0.000 0.000 0.286 31 T C 1.032 175.725 174.700 -0.012 0.000 1.002 31 T CA -0.727 61.371 62.100 -0.003 0.000 1.074 31 T CB 1.034 69.902 68.868 -0.000 0.000 0.984 31 T HN 0.644 nan 8.240 nan 0.000 0.495 32 R N 1.963 122.456 120.500 -0.012 0.000 2.139 32 R HA -0.021 4.319 4.340 0.000 0.000 0.243 32 R C 2.530 178.819 176.300 -0.018 0.000 1.145 32 R CA 1.472 57.559 56.100 -0.023 0.000 0.976 32 R CB -1.274 29.018 30.300 -0.014 0.000 0.866 32 R HN 0.764 nan 8.270 nan 0.000 0.449 33 G N 0.896 109.690 108.800 -0.010 0.000 2.479 33 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 33 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 33 G C 1.250 176.146 174.900 -0.007 0.000 1.115 33 G CA 0.344 45.440 45.100 -0.007 0.000 0.757 33 G HN 0.406 nan 8.290 nan 0.000 0.560 34 Q N -0.578 119.216 119.800 -0.010 0.000 2.424 34 Q HA 0.248 4.588 4.340 0.000 0.000 0.204 34 Q C 1.025 177.019 176.000 -0.010 0.000 0.933 34 Q CA -0.159 55.640 55.803 -0.008 0.000 0.929 34 Q CB 0.134 28.867 28.738 -0.008 0.000 1.037 34 Q HN 0.400 nan 8.270 nan 0.000 0.511 35 L N 2.863 124.075 121.223 -0.019 0.000 2.650 35 L HA 0.082 4.422 4.340 0.000 0.000 0.239 35 L C 0.474 177.340 176.870 -0.007 0.000 1.412 35 L CA -0.244 54.582 54.840 -0.023 0.000 1.219 35 L CB -1.244 40.785 42.059 -0.049 0.000 1.534 35 L HN 0.127 nan 8.230 nan 0.000 0.430 36 T N -4.216 110.339 114.554 0.002 0.000 2.899 36 T HA 0.159 4.509 4.350 0.000 0.000 0.284 36 T C 0.024 174.733 174.700 0.016 0.000 1.004 36 T CA -0.935 61.169 62.100 0.006 0.000 1.043 36 T CB 1.783 70.654 68.868 0.005 0.000 1.013 36 T HN 0.160 nan 8.240 nan 0.000 0.518 37 D N 0.845 121.252 120.400 0.012 0.000 2.533 37 D HA 0.312 4.952 4.640 0.000 0.000 0.236 37 D C 1.235 177.545 176.300 0.016 0.000 1.137 37 D CA 1.402 55.411 54.000 0.014 0.000 0.867 37 D CB -0.165 40.636 40.800 0.002 0.000 1.170 37 D HN 1.109 nan 8.370 nan 0.000 0.474 38 A N 2.278 125.116 122.820 0.031 0.000 3.383 38 A HA -0.151 4.169 4.320 0.000 0.000 0.264 38 A C 0.950 178.601 177.584 0.112 0.000 1.154 38 A CA 0.925 52.977 52.037 0.025 0.000 1.179 38 A CB -2.318 16.650 19.000 -0.053 0.000 1.133 38 A HN 1.308 nan 8.150 nan 0.000 0.933 39 A N 0.802 123.681 122.820 0.098 0.000 2.524 39 A HA 0.508 4.828 4.320 0.000 0.000 0.250 39 A C -1.423 176.249 177.584 0.146 0.000 1.078 39 A CA -0.109 51.987 52.037 0.098 0.000 0.761 39 A CB -0.224 18.802 19.000 0.044 0.000 1.012 39 A HN 0.524 nan 8.150 nan 0.000 0.500 40 P HA 0.193 nan 4.420 nan 0.000 0.276 40 P C 0.310 177.562 177.300 -0.080 0.000 1.230 40 P CA 0.069 63.179 63.100 0.016 0.000 0.776 40 P CB 0.899 32.618 31.700 0.033 0.000 0.888 41 I N 0.986 121.450 120.570 -0.178 0.000 3.039 41 I HA 0.290 4.460 4.170 0.000 0.000 0.270 41 I C 1.175 177.210 176.117 -0.138 0.000 1.150 41 I CA 0.672 61.895 61.300 -0.129 0.000 1.448 41 I CB 0.207 38.136 38.000 -0.118 0.000 1.197 41 I HN 0.521 nan 8.210 nan 0.000 0.450 42 G N 1.261 109.937 108.800 -0.207 0.000 2.361 42 G HA2 0.299 4.259 3.960 0.000 0.000 0.299 42 G HA3 0.299 4.259 3.960 0.000 0.000 0.299 42 G C -3.244 171.531 174.900 -0.208 0.000 1.544 42 G CA -0.589 44.412 45.100 -0.165 0.000 0.860 42 G HN -0.273 nan 8.290 nan 0.000 0.610 43 P HA 0.650 nan 4.420 nan 0.000 0.287 43 P C -0.849 176.388 177.300 -0.104 0.000 1.270 43 P CA -0.723 62.295 63.100 -0.136 0.000 0.844 43 P CB 2.390 34.037 31.700 -0.089 0.000 1.068 44 V N 1.585 121.443 119.914 -0.093 0.000 2.380 44 V HA 0.218 4.338 4.120 0.000 0.000 0.286 44 V C 0.630 176.710 176.094 -0.023 0.000 1.015 44 V CA -0.538 61.725 62.300 -0.063 0.000 0.834 44 V CB 1.159 32.931 31.823 -0.085 0.000 1.009 44 V HN 0.727 nan 8.190 nan 0.000 0.428 45 T N 2.543 117.086 114.554 -0.018 0.000 2.930 45 T HA 0.569 4.919 4.350 0.000 0.000 0.306 45 T C -0.363 174.350 174.700 0.021 0.000 1.045 45 T CA -0.366 61.725 62.100 -0.016 0.000 1.134 45 T CB 1.331 70.182 68.868 -0.028 0.000 0.961 45 T HN 0.328 nan 8.240 nan 0.000 0.545 46 V N 3.934 123.855 119.914 0.013 0.000 2.577 46 V HA 0.454 4.574 4.120 0.000 0.000 0.303 46 V C -0.781 175.312 176.094 -0.001 0.000 1.042 46 V CA -0.808 61.550 62.300 0.097 0.000 0.872 46 V CB 1.845 33.875 31.823 0.345 0.000 0.998 46 V HN 0.899 nan 8.190 nan 0.000 0.423 47 Q N 3.261 123.092 119.800 0.051 0.000 2.337 47 Q HA 0.663 5.003 4.340 0.000 0.000 0.264 47 Q C -0.427 175.622 176.000 0.083 0.000 1.007 47 Q CA -0.170 55.643 55.803 0.017 0.000 0.727 47 Q CB 2.429 31.163 28.738 -0.007 0.000 1.256 47 Q HN 0.901 nan 8.270 nan 0.000 0.467 48 A N 2.982 125.870 122.820 0.114 0.000 2.295 48 A HA 0.872 5.192 4.320 0.000 0.000 0.318 48 A C -0.763 176.874 177.584 0.089 0.000 1.134 48 A CA -0.344 51.778 52.037 0.141 0.000 0.827 48 A CB 0.702 19.830 19.000 0.214 0.000 1.136 48 A HN 0.555 nan 8.150 nan 0.000 0.493 49 L N 0.422 121.693 121.223 0.080 0.000 2.455 49 L HA 0.654 4.994 4.340 0.000 0.000 0.264 49 L C 0.850 177.746 176.870 0.043 0.000 0.968 49 L CA 0.524 55.395 54.840 0.051 0.000 0.827 49 L CB 2.027 44.110 42.059 0.039 0.000 1.317 49 L HN 1.390 nan 8.230 nan 0.000 0.407 50 G N 1.185 109.999 108.800 0.025 0.000 2.198 50 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 50 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 50 G C 0.269 175.161 174.900 -0.014 0.000 1.025 50 G CA 0.300 45.403 45.100 0.004 0.000 0.769 50 G HN 0.683 nan 8.290 nan 0.000 0.507 51 C N 1.269 120.571 119.300 0.003 0.000 2.638 51 C HA 0.280 4.740 4.460 0.000 0.000 0.282 51 C C 1.913 176.892 174.990 -0.019 0.000 1.473 51 C CA -0.317 58.690 59.018 -0.019 0.000 1.781 51 C CB -0.760 27.005 27.740 0.042 0.000 2.780 51 C HN 0.712 nan 8.230 nan 0.000 0.531 52 D N 1.628 122.016 120.400 -0.021 0.000 2.218 52 D HA -0.116 4.524 4.640 0.000 0.000 0.204 52 D C 1.385 177.664 176.300 -0.035 0.000 0.976 52 D CA 1.368 55.359 54.000 -0.015 0.000 0.853 52 D CB 0.197 40.989 40.800 -0.013 0.000 0.939 52 D HN 0.534 nan 8.370 nan 0.000 0.481 53 A N 0.150 122.930 122.820 -0.067 0.000 2.594 53 A HA 0.286 4.606 4.320 0.000 0.000 0.287 53 A C 0.404 177.915 177.584 -0.121 0.000 1.227 53 A CA -0.593 51.395 52.037 -0.082 0.000 0.952 53 A CB 0.338 19.287 19.000 -0.085 0.000 1.161 53 A HN -0.013 nan 8.150 nan 0.000 0.524 54 R N -0.184 120.242 120.500 -0.122 0.000 2.771 54 R HA 0.424 4.764 4.340 0.000 0.000 0.274 54 R C -1.154 175.125 176.300 -0.035 0.000 0.987 54 R CA -0.665 55.345 56.100 -0.151 0.000 0.908 54 R CB 1.361 31.435 30.300 -0.376 0.000 1.213 54 R HN 0.341 nan 8.270 nan 0.000 0.468 55 Q N 1.451 121.272 119.800 0.035 0.000 2.337 55 Q HA 0.217 4.557 4.340 0.000 0.000 0.255 55 Q C -0.175 175.906 176.000 0.135 0.000 0.997 55 Q CA -0.421 55.418 55.803 0.060 0.000 0.925 55 Q CB 1.631 30.442 28.738 0.122 0.000 1.212 55 Q HN 0.263 nan 8.270 nan 0.000 0.436 56 V N 2.309 122.259 119.914 0.060 0.000 2.720 56 V HA 0.195 4.315 4.120 0.000 0.000 0.307 56 V C 0.233 176.446 176.094 0.199 0.000 1.071 56 V CA 0.585 62.986 62.300 0.169 0.000 1.199 56 V CB 0.582 32.531 31.823 0.211 0.000 0.900 56 V HN 0.860 nan 8.190 nan 0.000 0.494 57 A N 6.151 129.221 122.820 0.416 0.000 2.572 57 A HA 0.840 5.160 4.320 0.000 0.000 0.295 57 A C -1.631 176.281 177.584 0.546 0.000 1.072 57 A CA -0.610 51.746 52.037 0.531 0.000 0.691 57 A CB 1.641 21.041 19.000 0.666 0.000 1.291 57 A HN 0.553 nan 8.150 nan 0.000 0.404 58 L N 1.350 122.809 121.223 0.394 0.000 2.381 58 L HA 0.568 4.908 4.340 0.000 0.000 0.274 58 L C -0.163 176.637 176.870 -0.117 0.000 0.988 58 L CA -0.309 54.641 54.840 0.183 0.000 0.824 58 L CB 1.556 43.714 42.059 0.165 0.000 1.263 58 L HN 0.936 nan 8.230 nan 0.000 0.410 59 K N 2.140 122.321 120.400 -0.364 0.000 2.244 59 K HA 0.779 5.099 4.320 0.000 0.000 0.260 59 K C -0.461 176.023 176.600 -0.194 0.000 0.951 59 K CA -0.404 55.570 56.287 -0.521 0.000 0.826 59 K CB 1.993 33.825 32.500 -1.113 0.000 1.108 59 K HN 0.733 nan 8.250 nan 0.000 0.433 60 A N 3.528 126.289 122.820 -0.097 0.000 2.302 60 A HA 0.253 4.573 4.320 0.000 0.000 0.285 60 A C -0.702 176.990 177.584 0.180 0.000 1.105 60 A CA -0.566 51.505 52.037 0.057 0.000 0.816 60 A CB 0.413 19.542 19.000 0.215 0.000 1.067 60 A HN 0.856 nan 8.150 nan 0.000 0.489 61 D N 0.776 121.265 120.400 0.149 0.000 2.423 61 D HA 0.197 4.838 4.640 0.000 0.000 0.238 61 D C 1.445 177.867 176.300 0.203 0.000 1.142 61 D CA 0.813 54.903 54.000 0.149 0.000 0.884 61 D CB 0.722 41.568 40.800 0.076 0.000 1.199 61 D HN 0.537 nan 8.370 nan 0.000 0.438 62 T N 0.781 115.419 114.554 0.139 0.000 2.714 62 T HA -0.195 4.155 4.350 0.000 0.000 0.268 62 T C 0.852 175.389 174.700 -0.272 0.000 1.036 62 T CA 1.230 63.276 62.100 -0.091 0.000 1.148 62 T CB -0.083 68.755 68.868 -0.050 0.000 0.856 62 T HN 0.429 nan 8.240 nan 0.000 0.462 63 D N 0.838 121.186 120.400 -0.087 0.000 2.349 63 D HA 0.041 4.681 4.640 0.000 0.000 0.224 63 D C 1.250 177.537 176.300 -0.021 0.000 1.029 63 D CA 0.292 54.273 54.000 -0.032 0.000 0.879 63 D CB -0.092 40.722 40.800 0.024 0.000 0.906 63 D HN 0.349 nan 8.370 nan 0.000 0.528 64 N N 0.073 118.674 118.700 -0.165 0.000 2.184 64 N HA 0.075 4.815 4.740 0.000 0.000 0.206 64 N C -0.215 174.793 175.510 -0.837 0.000 1.151 64 N CA -0.057 52.758 53.050 -0.392 0.000 0.878 64 N CB 0.986 39.431 38.487 -0.071 0.000 1.014 64 N HN 0.195 nan 8.380 nan 0.000 0.512 65 F N -0.372 119.127 119.950 -0.751 0.000 2.631 65 F HA 0.604 5.131 4.527 0.000 0.000 0.308 65 F C -0.904 174.805 175.800 -0.152 0.000 1.097 65 F CA -1.179 56.453 58.000 -0.613 0.000 0.952 65 F CB 1.544 40.289 39.000 -0.425 0.000 1.307 65 F HN -0.256 nan 8.300 nan 0.000 0.450 66 E N 2.089 122.379 120.200 0.151 0.000 2.649 66 E HA 0.239 4.589 4.350 0.000 0.000 0.310 66 E C -1.477 175.230 176.600 0.178 0.000 1.036 66 E CA -0.406 56.102 56.400 0.180 0.000 0.772 66 E CB 0.742 30.634 29.700 0.321 0.000 1.513 66 E HN 0.722 nan 8.360 nan 0.000 0.384 67 Q N 2.374 122.279 119.800 0.175 0.000 2.436 67 Q HA -0.264 4.076 4.340 0.000 0.000 0.362 67 Q C 0.657 176.683 176.000 0.042 0.000 1.423 67 Q CA 1.108 56.976 55.803 0.109 0.000 1.014 67 Q CB -1.420 27.367 28.738 0.082 0.000 1.177 67 Q HN 1.208 nan 8.270 nan 0.000 0.324 68 G N 0.673 109.447 108.800 -0.043 0.000 2.184 68 G HA2 -0.344 3.617 3.960 0.000 0.000 0.264 68 G HA3 -0.344 3.617 3.960 0.000 0.000 0.264 68 G C 0.061 174.845 174.900 -0.193 0.000 0.975 68 G CA 0.803 45.819 45.100 -0.139 0.000 0.642 68 G HN 0.353 nan 8.290 nan 0.000 0.536 69 K N -0.091 120.241 120.400 -0.112 0.000 2.307 69 K HA 0.624 4.944 4.320 0.000 0.000 0.263 69 K C -0.583 175.985 176.600 -0.054 0.000 0.973 69 K CA -0.639 55.673 56.287 0.042 0.000 0.846 69 K CB 0.930 33.614 32.500 0.306 0.000 1.100 69 K HN 0.100 nan 8.250 nan 0.000 0.438 70 F N 3.518 123.553 119.950 0.141 0.000 2.399 70 F HA 0.547 5.074 4.527 0.000 0.000 0.328 70 F C 0.002 175.824 175.800 0.037 0.000 1.084 70 F CA -0.580 57.376 58.000 -0.075 0.000 1.053 70 F CB 0.930 39.866 39.000 -0.107 0.000 1.209 70 F HN 0.412 nan 8.300 nan 0.000 0.502 71 F N 0.041 120.115 119.950 0.206 0.000 2.725 71 F HA 0.560 5.087 4.527 0.000 0.000 0.311 71 F C -2.147 173.656 175.800 0.007 0.000 1.121 71 F CA -1.605 56.393 58.000 -0.003 0.000 0.978 71 F CB 0.059 38.859 39.000 -0.332 0.000 1.274 71 F HN 0.156 nan 8.300 nan 0.000 0.440 72 L N 2.781 124.157 121.223 0.255 0.000 2.436 72 L HA 0.582 4.922 4.340 0.000 0.000 0.265 72 L C -0.381 176.717 176.870 0.380 0.000 1.168 72 L CA -0.171 54.812 54.840 0.238 0.000 0.815 72 L CB 1.031 43.201 42.059 0.185 0.000 1.109 72 L HN 0.698 nan 8.230 nan 0.000 0.462 73 I N 0.820 121.567 120.570 0.295 0.000 2.545 73 I HA 0.390 4.560 4.170 0.000 0.000 0.292 73 I C -0.007 176.085 176.117 -0.042 0.000 1.040 73 I CA -0.122 61.298 61.300 0.201 0.000 1.068 73 I CB 1.835 39.944 38.000 0.182 0.000 1.251 73 I HN 0.710 nan 8.210 nan 0.000 0.424 74 S N 3.933 119.448 115.700 -0.310 0.000 2.576 74 S HA 0.103 4.573 4.470 0.000 0.000 0.272 74 S C 0.689 175.117 174.600 -0.287 0.000 1.352 74 S CA -0.368 57.441 58.200 -0.651 0.000 1.021 74 S CB 0.521 63.315 63.200 -0.676 0.000 0.887 74 S HN 0.637 nan 8.310 nan 0.000 0.542 75 D N 1.318 121.564 120.400 -0.257 0.000 2.228 75 D HA -0.165 4.475 4.640 0.000 0.000 0.203 75 D C 1.656 177.895 176.300 -0.102 0.000 0.988 75 D CA 1.766 55.685 54.000 -0.136 0.000 0.864 75 D CB -0.583 40.150 40.800 -0.112 0.000 0.928 75 D HN 0.913 nan 8.370 nan 0.000 0.469 76 N N -0.356 118.274 118.700 -0.117 0.000 2.398 76 N HA -0.085 4.655 4.740 0.000 0.000 0.188 76 N C 0.463 175.935 175.510 -0.064 0.000 1.122 76 N CA 0.153 53.156 53.050 -0.079 0.000 0.866 76 N CB -0.043 38.400 38.487 -0.074 0.000 0.970 76 N HN 0.030 nan 8.380 nan 0.000 0.462 77 N N -0.021 118.638 118.700 -0.069 0.000 2.800 77 N HA -0.242 4.498 4.740 0.000 0.000 0.250 77 N C 0.702 176.187 175.510 -0.041 0.000 1.078 77 N CA 0.426 53.454 53.050 -0.038 0.000 0.804 77 N CB -0.548 37.926 38.487 -0.022 0.000 1.135 77 N HN 0.547 nan 8.380 nan 0.000 0.565 78 R N 0.198 120.662 120.500 -0.060 0.000 2.121 78 R HA 0.097 4.437 4.340 0.000 0.000 0.206 78 R C -0.528 175.737 176.300 -0.057 0.000 1.094 78 R CA 0.513 56.580 56.100 -0.054 0.000 1.055 78 R CB 0.277 30.550 30.300 -0.046 0.000 0.964 78 R HN 0.163 nan 8.270 nan 0.000 0.473 79 D N 1.806 122.181 120.400 -0.042 0.000 2.198 79 D HA 0.168 4.808 4.640 0.000 0.000 0.245 79 D C -0.758 175.594 176.300 0.086 0.000 1.079 79 D CA 0.034 54.056 54.000 0.037 0.000 0.854 79 D CB 1.894 42.784 40.800 0.150 0.000 1.148 79 D HN 0.061 nan 8.370 nan 0.000 0.456 80 K N 0.990 121.342 120.400 -0.081 0.000 2.156 80 K HA 0.521 4.841 4.320 0.000 0.000 0.254 80 K C -0.708 175.749 176.600 -0.238 0.000 0.950 80 K CA -1.009 55.095 56.287 -0.306 0.000 0.849 80 K CB 1.961 33.855 32.500 -1.009 0.000 1.100 80 K HN 0.120 nan 8.250 nan 0.000 0.434 81 L N 3.405 124.514 121.223 -0.190 0.000 2.462 81 L HA 0.309 4.649 4.340 0.000 0.000 0.255 81 L C -1.544 175.303 176.870 -0.039 0.000 1.076 81 L CA -0.445 54.297 54.840 -0.163 0.000 0.920 81 L CB 0.109 42.002 42.059 -0.277 0.000 1.214 81 L HN 0.467 nan 8.230 nan 0.000 0.472 82 Y N 3.624 123.983 120.300 0.099 0.000 2.717 82 Y HA 0.357 4.907 4.550 0.000 0.000 0.330 82 Y C 0.871 176.844 175.900 0.121 0.000 1.217 82 Y CA 0.694 58.896 58.100 0.170 0.000 1.506 82 Y CB 0.449 38.976 38.460 0.112 0.000 1.268 82 Y HN 0.485 nan 8.280 nan 0.000 0.561 83 V N 0.529 120.611 119.914 0.280 0.000 3.141 83 V HA 0.631 4.751 4.120 0.000 0.000 0.312 83 V C -0.943 175.245 176.094 0.156 0.000 1.157 83 V CA -1.215 61.184 62.300 0.164 0.000 1.041 83 V CB 2.519 34.384 31.823 0.070 0.000 1.071 83 V HN 0.670 nan 8.190 nan 0.000 0.441 84 N N 1.249 120.014 118.700 0.110 0.000 2.342 84 N HA 0.640 5.380 4.740 0.000 0.000 0.293 84 N C -1.175 174.316 175.510 -0.031 0.000 1.026 84 N CA -0.290 52.802 53.050 0.070 0.000 0.857 84 N CB 2.145 40.683 38.487 0.086 0.000 1.256 84 N HN 0.760 nan 8.380 nan 0.000 0.484 85 I N 1.871 122.283 120.570 -0.263 0.000 2.321 85 I HA 0.392 4.562 4.170 0.000 0.000 0.291 85 I C 0.330 176.142 176.117 -0.510 0.000 0.998 85 I CA -0.468 60.488 61.300 -0.573 0.000 1.227 85 I CB 1.149 38.437 38.000 -1.187 0.000 1.368 85 I HN 0.220 nan 8.210 nan 0.000 0.466 86 R N 8.754 129.116 120.500 -0.230 0.000 2.522 86 R HA 0.438 4.779 4.340 0.000 0.000 0.283 86 R C -2.900 173.371 176.300 -0.049 0.000 1.074 86 R CA -1.441 54.616 56.100 -0.071 0.000 0.925 86 R CB 2.434 32.755 30.300 0.035 0.000 1.205 86 R HN 0.228 nan 8.270 nan 0.000 0.436 87 P HA -0.004 nan 4.420 nan 0.000 0.269 87 P C 0.475 177.835 177.300 0.099 0.000 1.215 87 P CA 0.034 63.109 63.100 -0.041 0.000 0.780 87 P CB 1.074 32.685 31.700 -0.148 0.000 0.898 88 T N -2.205 112.445 114.554 0.160 0.000 3.055 88 T HA -0.058 4.292 4.350 0.000 0.000 0.265 88 T C 0.637 175.424 174.700 0.145 0.000 1.111 88 T CA 0.561 62.745 62.100 0.140 0.000 1.118 88 T CB -0.651 68.286 68.868 0.115 0.000 0.909 88 T HN 0.472 nan 8.240 nan 0.000 0.501 89 D N 1.525 122.053 120.400 0.213 0.000 2.430 89 D HA 0.160 4.800 4.640 0.000 0.000 0.285 89 D C 0.410 176.813 176.300 0.170 0.000 1.210 89 D CA -0.793 53.331 54.000 0.207 0.000 1.080 89 D CB -0.103 40.878 40.800 0.301 0.000 1.134 89 D HN -0.047 nan 8.370 nan 0.000 0.562 90 N N -1.082 117.718 118.700 0.167 0.000 2.389 90 N HA 0.134 4.874 4.740 0.000 0.000 0.260 90 N C -0.721 174.868 175.510 0.132 0.000 1.191 90 N CA -0.155 52.968 53.050 0.122 0.000 0.885 90 N CB 0.203 38.743 38.487 0.089 0.000 1.162 90 N HN 0.428 nan 8.380 nan 0.000 0.512 91 S N -0.436 115.379 115.700 0.193 0.000 2.562 91 S HA 0.652 5.122 4.470 0.000 0.000 0.275 91 S C 0.347 175.060 174.600 0.188 0.000 1.281 91 S CA -0.885 57.413 58.200 0.163 0.000 1.045 91 S CB 2.170 65.484 63.200 0.189 0.000 0.962 91 S HN 0.213 nan 8.310 nan 0.000 0.503 92 A N 2.801 125.626 122.820 0.008 0.000 2.289 92 A HA 0.627 4.947 4.320 0.000 0.000 0.298 92 A C -0.929 176.518 177.584 -0.229 0.000 1.208 92 A CA -0.723 51.294 52.037 -0.034 0.000 0.845 92 A CB -0.157 18.785 19.000 -0.096 0.000 1.125 92 A HN 0.823 nan 8.150 nan 0.000 0.517 93 W N 0.260 121.301 121.300 -0.431 0.000 2.882 93 W HA 0.655 5.315 4.660 0.000 0.000 0.345 93 W C -0.147 175.895 176.519 -0.796 0.000 1.125 93 W CA -0.117 56.760 57.345 -0.781 0.000 1.167 93 W CB 2.037 30.744 29.460 -1.254 0.000 1.431 93 W HN 0.579 nan 8.180 nan 0.000 0.543 94 T N 0.936 114.928 114.554 -0.937 0.000 2.893 94 T HA 0.571 4.921 4.350 0.000 0.000 0.291 94 T C -0.795 173.453 174.700 -0.752 0.000 1.028 94 T CA -0.640 60.941 62.100 -0.865 0.000 0.995 94 T CB 1.644 69.853 68.868 -1.098 0.000 1.051 94 T HN 0.160 nan 8.240 nan 0.000 0.470 95 T N 2.716 117.113 114.554 -0.261 0.000 2.771 95 T HA 0.523 4.873 4.350 0.000 0.000 0.281 95 T C -0.961 173.698 174.700 -0.069 0.000 0.982 95 T CA -0.521 61.586 62.100 0.011 0.000 0.978 95 T CB 0.795 69.790 68.868 0.212 0.000 0.930 95 T HN 0.534 nan 8.240 nan 0.000 0.447 96 D N 3.168 123.555 120.400 -0.022 0.000 2.386 96 D HA 0.196 4.836 4.640 0.000 0.000 0.247 96 D C -0.031 176.264 176.300 -0.009 0.000 1.336 96 D CA -0.503 53.515 54.000 0.030 0.000 0.976 96 D CB 0.355 41.247 40.800 0.152 0.000 1.257 96 D HN 0.443 nan 8.370 nan 0.000 0.570 97 N N 3.269 121.933 118.700 -0.059 0.000 2.686 97 N HA -0.218 4.522 4.740 0.000 0.000 0.261 97 N C 0.937 176.098 175.510 -0.582 0.000 1.001 97 N CA 2.103 55.094 53.050 -0.098 0.000 0.764 97 N CB -0.969 37.560 38.487 0.070 0.000 0.898 97 N HN 0.879 nan 8.380 nan 0.000 0.544 98 G N -2.207 106.022 108.800 -0.952 0.000 2.176 98 G HA2 -0.248 3.712 3.960 0.000 0.000 0.253 98 G HA3 -0.248 3.712 3.960 0.000 0.000 0.253 98 G C -0.011 174.605 174.900 -0.473 0.000 0.979 98 G CA 0.266 44.398 45.100 -1.613 0.000 0.641 98 G HN 0.775 nan 8.290 nan 0.000 0.530 99 V N 0.451 120.262 119.914 -0.171 0.000 2.513 99 V HA 0.719 4.839 4.120 0.000 0.000 0.299 99 V C -0.522 175.719 176.094 0.245 0.000 1.035 99 V CA -0.801 61.507 62.300 0.014 0.000 0.889 99 V CB 1.769 33.627 31.823 0.059 0.000 0.988 99 V HN 0.301 nan 8.190 nan 0.000 0.440 100 F N 7.246 127.232 119.950 0.060 0.000 2.359 100 F HA 0.629 5.156 4.527 0.000 0.000 0.369 100 F C -0.434 175.520 175.800 0.257 0.000 1.084 100 F CA -1.122 56.915 58.000 0.062 0.000 1.096 100 F CB 0.597 39.543 39.000 -0.090 0.000 1.335 100 F HN 0.564 nan 8.300 nan 0.000 0.457 101 Y N 2.421 122.607 120.300 -0.190 0.000 2.528 101 Y HA 0.600 5.150 4.550 0.000 0.000 0.335 101 Y C -0.551 174.912 175.900 -0.728 0.000 1.093 101 Y CA -1.572 56.360 58.100 -0.280 0.000 1.134 101 Y CB 0.875 39.170 38.460 -0.275 0.000 1.253 101 Y HN 0.344 nan 8.280 nan 0.000 0.478 102 K N 1.854 121.678 120.400 -0.960 0.000 2.249 102 K HA 0.172 4.492 4.320 0.000 0.000 0.280 102 K C 0.200 176.455 176.600 -0.574 0.000 1.033 102 K CA -0.099 55.315 56.287 -1.456 0.000 0.946 102 K CB 0.483 32.023 32.500 -1.599 0.000 1.005 102 K HN 1.004 nan 8.250 nan 0.000 0.469 103 N N 1.675 120.044 118.700 -0.551 0.000 2.453 103 N HA -0.096 4.644 4.740 0.000 0.000 0.183 103 N C -0.403 175.016 175.510 -0.151 0.000 1.041 103 N CA 0.622 53.530 53.050 -0.238 0.000 0.900 103 N CB 0.252 38.603 38.487 -0.226 0.000 0.961 103 N HN 0.487 nan 8.380 nan 0.000 0.443 104 D N 0.132 120.396 120.400 -0.226 0.000 2.374 104 D HA 0.235 4.875 4.640 0.000 0.000 0.239 104 D C -0.044 176.186 176.300 -0.116 0.000 0.991 104 D CA -0.518 53.401 54.000 -0.135 0.000 0.960 104 D CB 2.767 43.492 40.800 -0.126 0.000 1.284 104 D HN -0.208 nan 8.370 nan 0.000 0.512 105 V N -2.220 117.659 119.914 -0.059 0.000 3.170 105 V HA 0.931 5.051 4.120 0.000 0.000 0.309 105 V C 0.403 176.486 176.094 -0.019 0.000 1.071 105 V CA -0.220 62.057 62.300 -0.039 0.000 1.063 105 V CB 0.938 32.742 31.823 -0.033 0.000 1.123 105 V HN 0.873 nan 8.190 nan 0.000 0.464 106 G N 0.838 109.641 108.800 0.006 0.000 2.402 106 G HA2 0.110 4.070 3.960 0.000 0.000 0.666 106 G HA3 0.110 4.070 3.960 0.000 0.000 0.666 106 G C -0.541 174.419 174.900 0.100 0.000 1.402 106 G CA -0.370 44.757 45.100 0.047 0.000 0.920 106 G HN 1.213 nan 8.290 nan 0.000 0.651 107 S N 0.824 116.585 115.700 0.102 0.000 3.919 107 S HA 0.267 4.737 4.470 0.000 0.000 0.245 107 S C 0.044 174.757 174.600 0.188 0.000 1.344 107 S CA -0.191 58.085 58.200 0.128 0.000 0.896 107 S CB -0.238 63.006 63.200 0.073 0.000 1.557 107 S HN 0.595 nan 8.310 nan 0.000 0.468 108 W N 2.772 124.109 121.300 0.063 0.000 2.190 108 W HA 0.511 5.171 4.660 0.000 0.000 0.330 108 W C 0.407 177.001 176.519 0.124 0.000 1.299 108 W CA -0.075 57.329 57.345 0.099 0.000 1.215 108 W CB 0.518 30.058 29.460 0.133 0.000 1.147 108 W HN 0.460 nan 8.180 nan 0.000 0.563 109 G N 2.811 111.200 108.800 -0.685 0.000 2.590 109 G HA2 0.685 4.645 3.960 0.000 0.000 0.310 109 G HA3 0.685 4.645 3.960 0.000 0.000 0.310 109 G C -0.854 173.220 174.900 -1.375 0.000 1.347 109 G CA -0.100 44.566 45.100 -0.723 0.000 0.963 109 G HN 1.030 nan 8.290 nan 0.000 0.494 110 G N 0.231 108.274 108.800 -1.261 0.000 2.428 110 G HA2 0.462 4.422 3.960 0.000 0.000 0.304 110 G HA3 0.462 4.422 3.960 0.000 0.000 0.304 110 G C -1.676 173.018 174.900 -0.343 0.000 1.303 110 G CA -0.770 43.751 45.100 -0.966 0.000 0.825 110 G HN 0.619 nan 8.290 nan 0.000 0.484 111 I N 1.142 121.695 120.570 -0.027 0.000 2.406 111 I HA 0.420 4.590 4.170 0.000 0.000 0.290 111 I C -0.516 175.678 176.117 0.127 0.000 0.999 111 I CA -0.652 60.674 61.300 0.044 0.000 1.124 111 I CB 1.616 39.621 38.000 0.008 0.000 1.289 111 I HN 0.248 nan 8.210 nan 0.000 0.441 112 I N 5.088 125.684 120.570 0.044 0.000 2.330 112 I HA 0.310 4.480 4.170 0.000 0.000 0.289 112 I C 0.758 176.787 176.117 -0.148 0.000 1.001 112 I CA -0.126 61.130 61.300 -0.073 0.000 1.193 112 I CB 1.422 39.327 38.000 -0.159 0.000 1.345 112 I HN 0.572 nan 8.210 nan 0.000 0.461 113 G N 7.384 116.096 108.800 -0.147 0.000 2.395 113 G HA2 0.551 4.511 3.960 0.000 0.000 0.283 113 G HA3 0.551 4.511 3.960 0.000 0.000 0.283 113 G C -0.302 174.284 174.900 -0.523 0.000 1.178 113 G CA -0.398 44.492 45.100 -0.350 0.000 0.837 113 G HN 0.412 nan 8.290 nan 0.000 0.518 114 I N 1.935 122.107 120.570 -0.663 0.000 2.339 114 I HA 0.359 4.529 4.170 0.000 0.000 0.290 114 I C -0.881 174.880 176.117 -0.593 0.000 0.994 114 I CA -0.898 60.117 61.300 -0.474 0.000 1.191 114 I CB 0.696 38.520 38.000 -0.294 0.000 1.343 114 I HN 0.392 nan 8.210 nan 0.000 0.458 115 Y N 4.070 124.323 120.300 -0.078 0.000 2.570 115 Y HA 0.480 5.030 4.550 0.000 0.000 0.345 115 Y C 0.288 176.175 175.900 -0.023 0.000 1.014 115 Y CA -1.281 56.791 58.100 -0.047 0.000 1.063 115 Y CB 1.528 39.962 38.460 -0.043 0.000 1.272 115 Y HN 0.152 nan 8.280 nan 0.000 0.477 116 V N 1.768 121.771 119.914 0.148 0.000 2.521 116 V HA -0.022 4.098 4.120 0.000 0.000 0.286 116 V C -0.250 175.906 176.094 0.102 0.000 1.034 116 V CA 0.078 62.434 62.300 0.094 0.000 1.045 116 V CB 0.469 32.324 31.823 0.052 0.000 0.974 116 V HN 0.657 nan 8.190 nan 0.000 0.480 117 D N 4.565 125.035 120.400 0.118 0.000 2.479 117 D HA 0.497 5.137 4.640 0.000 0.000 0.218 117 D C 0.404 176.747 176.300 0.072 0.000 1.131 117 D CA 1.072 55.132 54.000 0.100 0.000 0.916 117 D CB 0.272 41.158 40.800 0.143 0.000 1.022 117 D HN 1.002 nan 8.370 nan 0.000 0.515 118 G N 3.334 112.156 108.800 0.036 0.000 2.879 118 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 118 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 118 G C -0.236 174.678 174.900 0.023 0.000 1.115 118 G CA -0.412 44.697 45.100 0.015 0.000 0.770 118 G HN 0.724 nan 8.290 nan 0.000 0.601 119 Q N 0.612 120.417 119.800 0.010 0.000 2.263 119 Q HA 0.416 4.756 4.340 0.000 0.000 0.289 119 Q C 0.324 176.329 176.000 0.010 0.000 1.061 119 Q CA 1.042 56.850 55.803 0.008 0.000 0.927 119 Q CB 0.593 29.331 28.738 0.001 0.000 1.154 119 Q HN 0.664 nan 8.270 nan 0.000 0.378 120 Q N 2.479 122.283 119.800 0.007 0.000 2.506 120 Q HA 0.123 4.463 4.340 0.000 0.000 0.380 120 Q C -0.136 175.854 176.000 -0.016 0.000 0.867 120 Q CA 0.227 56.033 55.803 0.004 0.000 1.093 120 Q CB 0.817 29.564 28.738 0.014 0.000 1.388 120 Q HN 0.970 nan 8.270 nan 0.000 0.400 121 T N -3.175 111.372 114.554 -0.011 0.000 3.163 121 T HA -0.021 4.329 4.350 0.000 0.000 0.260 121 T C 1.088 175.781 174.700 -0.011 0.000 1.156 121 T CA 0.656 62.748 62.100 -0.014 0.000 1.072 121 T CB 0.023 68.886 68.868 -0.008 0.000 0.937 121 T HN 0.239 nan 8.240 nan 0.000 0.528 122 N N 0.861 119.556 118.700 -0.008 0.000 2.280 122 N HA 0.040 4.780 4.740 0.000 0.000 0.192 122 N C -0.307 175.203 175.510 -0.000 0.000 1.109 122 N CA 0.085 53.134 53.050 -0.001 0.000 0.855 122 N CB 0.217 38.706 38.487 0.004 0.000 0.974 122 N HN 0.353 nan 8.380 nan 0.000 0.482 123 T N 3.567 118.108 114.554 -0.021 0.000 2.822 123 T HA 0.036 4.386 4.350 0.000 0.000 0.288 123 T C -2.425 172.286 174.700 0.019 0.000 0.991 123 T CA -0.476 61.603 62.100 -0.035 0.000 1.176 123 T CB 0.808 69.583 68.868 -0.154 0.000 0.951 123 T HN 0.119 nan 8.240 nan 0.000 0.526 124 P HA 0.186 nan 4.420 nan 0.000 0.268 124 P C -2.340 175.063 177.300 0.171 0.000 1.204 124 P CA -1.278 61.885 63.100 0.106 0.000 0.768 124 P CB -0.204 31.561 31.700 0.109 0.000 0.842 125 P HA 0.301 nan 4.420 nan 0.000 0.267 125 P C 0.303 177.693 177.300 0.149 0.000 1.200 125 P CA 0.721 63.897 63.100 0.126 0.000 0.772 125 P CB 0.410 32.149 31.700 0.065 0.000 0.855 126 G N 1.343 110.248 108.800 0.175 0.000 2.343 126 G HA2 0.077 4.037 3.960 0.000 0.000 0.289 126 G HA3 0.077 4.037 3.960 0.000 0.000 0.289 126 G C -1.823 173.105 174.900 0.045 0.000 1.295 126 G CA -0.751 44.370 45.100 0.035 0.000 0.869 126 G HN 0.416 nan 8.290 nan 0.000 0.522 127 N N 0.355 118.972 118.700 -0.138 0.000 2.437 127 N HA 0.493 5.233 4.740 0.000 0.000 0.259 127 N C -1.380 173.990 175.510 -0.233 0.000 0.983 127 N CA -0.026 52.981 53.050 -0.071 0.000 0.937 127 N CB 1.394 39.846 38.487 -0.057 0.000 1.122 127 N HN 0.403 nan 8.380 nan 0.000 0.499 128 Y N 0.385 120.682 120.300 -0.004 0.000 2.387 128 Y HA 0.400 4.950 4.550 0.000 0.000 0.336 128 Y C 0.753 176.653 175.900 0.000 0.000 1.067 128 Y CA -0.419 57.681 58.100 0.001 0.000 1.114 128 Y CB 1.873 40.333 38.460 0.001 0.000 1.208 128 Y HN 0.227 nan 8.280 nan 0.000 0.458 129 T N 3.945 118.571 114.554 0.120 0.000 2.909 129 T HA 0.547 4.897 4.350 0.000 0.000 0.299 129 T C -1.826 172.912 174.700 0.064 0.000 1.073 129 T CA -0.665 61.475 62.100 0.067 0.000 0.999 129 T CB 1.706 70.590 68.868 0.026 0.000 1.098 129 T HN 0.403 nan 8.240 nan 0.000 0.477 130 L N 2.418 123.658 121.223 0.028 0.000 2.446 130 L HA 0.619 4.959 4.340 0.000 0.000 0.268 130 L C -0.794 176.065 176.870 -0.018 0.000 0.975 130 L CA -0.025 54.815 54.840 0.000 0.000 0.848 130 L CB 1.620 43.662 42.059 -0.030 0.000 1.225 130 L HN 0.661 nan 8.230 nan 0.000 0.410 131 T N 6.200 120.751 114.554 -0.006 0.000 2.767 131 T HA 0.665 5.015 4.350 0.000 0.000 0.284 131 T C -0.337 174.355 174.700 -0.012 0.000 0.973 131 T CA -0.223 61.876 62.100 -0.002 0.000 0.996 131 T CB 0.869 69.748 68.868 0.019 0.000 0.927 131 T HN 0.453 nan 8.240 nan 0.000 0.456 132 L N 2.898 124.109 121.223 -0.020 0.000 2.362 132 L HA 0.530 4.870 4.340 0.000 0.000 0.275 132 L C 0.132 177.019 176.870 0.029 0.000 0.998 132 L CA -0.788 54.035 54.840 -0.027 0.000 0.820 132 L CB 2.108 44.123 42.059 -0.073 0.000 1.270 132 L HN 0.572 nan 8.230 nan 0.000 0.415 133 T N 1.282 115.869 114.554 0.056 0.000 2.824 133 T HA 0.492 4.842 4.350 0.000 0.000 0.280 133 T C 0.348 175.197 174.700 0.249 0.000 0.995 133 T CA -0.530 61.655 62.100 0.142 0.000 1.009 133 T CB 1.740 70.714 68.868 0.177 0.000 0.955 133 T HN 0.701 nan 8.240 nan 0.000 0.452 134 G N 0.688 109.638 108.800 0.249 0.000 2.503 134 G HA2 0.620 4.580 3.960 0.000 0.000 0.257 134 G HA3 0.620 4.580 3.960 0.000 0.000 0.257 134 G C 0.157 175.258 174.900 0.335 0.000 1.214 134 G CA 0.042 45.322 45.100 0.301 0.000 0.839 134 G HN 1.030 nan 8.290 nan 0.000 0.559 135 G N -0.338 108.665 108.800 0.339 0.000 2.356 135 G HA2 0.581 4.541 3.960 0.000 0.000 0.281 135 G HA3 0.581 4.541 3.960 0.000 0.000 0.281 135 G C -1.572 173.421 174.900 0.154 0.000 1.246 135 G CA -0.217 44.882 45.100 -0.000 0.000 0.889 135 G HN 1.367 nan 8.290 nan 0.000 0.486 136 Y N -2.573 117.673 120.300 -0.090 0.000 2.553 136 Y HA 0.795 5.345 4.550 0.000 0.000 0.347 136 Y C -1.086 174.877 175.900 0.105 0.000 1.019 136 Y CA -2.026 56.115 58.100 0.068 0.000 1.032 136 Y CB 1.741 40.203 38.460 0.003 0.000 1.284 136 Y HN 0.779 nan 8.280 nan 0.000 0.466 137 W N 2.576 123.982 121.300 0.177 0.000 2.606 137 W HA 0.840 5.500 4.660 -0.000 0.000 0.332 137 W C -1.406 175.062 176.519 -0.085 0.000 1.052 137 W CA -0.764 56.583 57.345 0.004 0.000 1.223 137 W CB 1.929 31.281 29.460 -0.180 0.000 1.383 137 W HN 0.932 nan 8.180 nan 0.000 0.524 138 A N 4.921 127.163 122.820 -0.963 0.000 2.572 138 A HA 0.668 4.988 4.320 0.000 0.000 0.295 138 A C -1.281 175.439 177.584 -1.439 0.000 1.072 138 A CA -1.048 50.446 52.037 -0.905 0.000 0.691 138 A CB 1.668 20.448 19.000 -0.367 0.000 1.291 138 A HN 0.673 nan 8.150 nan 0.000 0.404 139 K N 0.000 119.837 120.400 -0.938 0.000 2.780 139 K HA 0.000 4.320 4.320 0.000 0.000 0.191 139 K CA 0.000 55.919 56.287 -0.613 0.000 0.838 139 K CB 0.000 32.337 32.500 -0.271 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543