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 2jkn_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 0.000 174.735 174.900 -0.275 0.000 0.946 0 G CA 0.000 45.000 45.100 -0.167 0.000 0.502 1 S N 0.327 115.559 115.700 -0.780 0.000 2.561 1 S HA 0.728 5.198 4.470 0.000 0.000 0.303 1 S C -1.274 173.149 174.600 -0.295 0.000 1.110 1 S CA -0.632 57.342 58.200 -0.376 0.000 1.034 1 S CB 0.992 64.007 63.200 -0.308 0.000 1.010 1 S HN 0.482 nan 8.310 nan 0.000 0.482 2 F N 4.127 124.011 119.950 -0.109 0.000 2.410 2 F HA 0.539 5.066 4.527 0.000 0.000 0.349 2 F C 0.093 175.802 175.800 -0.153 0.000 1.117 2 F CA -0.201 57.785 58.000 -0.024 0.000 1.104 2 F CB 1.365 40.440 39.000 0.124 0.000 1.122 2 F HN 0.421 nan 8.300 nan 0.000 0.483 3 T N 8.015 121.944 114.554 -1.042 0.000 2.801 3 T HA 0.299 4.649 4.350 0.000 0.000 0.306 3 T C -2.627 171.287 174.700 -1.310 0.000 1.020 3 T CA -1.381 60.097 62.100 -1.037 0.000 0.948 3 T CB 0.853 69.002 68.868 -1.198 0.000 0.962 3 T HN 0.322 nan 8.240 nan 0.000 0.465 4 P HA 0.240 nan 4.420 nan 0.000 0.267 4 P C -0.416 176.720 177.300 -0.272 0.000 1.209 4 P CA -0.035 62.830 63.100 -0.391 0.000 0.763 4 P CB 0.507 32.213 31.700 0.011 0.000 0.816 5 S N 2.422 118.031 115.700 -0.152 0.000 2.441 5 S HA 0.596 5.066 4.470 0.000 0.000 0.187 5 S C -0.535 174.109 174.600 0.073 0.000 0.917 5 S CA 0.182 58.369 58.200 -0.022 0.000 1.078 5 S CB -0.654 62.557 63.200 0.018 0.000 1.379 5 S HN 0.769 nan 8.310 nan 0.000 0.399 6 G N 1.801 110.652 108.800 0.084 0.000 2.343 6 G HA2 0.407 4.367 3.960 0.000 0.000 0.289 6 G HA3 0.407 4.367 3.960 0.000 0.000 0.289 6 G C -0.530 174.430 174.900 0.101 0.000 1.295 6 G CA 0.136 45.301 45.100 0.109 0.000 0.869 6 G HN 1.133 nan 8.290 nan 0.000 0.522 7 T N -2.349 112.265 114.554 0.100 0.000 2.923 7 T HA 0.756 5.106 4.350 0.000 0.000 0.281 7 T C -0.084 174.670 174.700 0.090 0.000 0.995 7 T CA -0.162 61.988 62.100 0.082 0.000 0.985 7 T CB 1.842 70.748 68.868 0.063 0.000 1.114 7 T HN 0.715 nan 8.240 nan 0.000 0.548 8 T N 0.755 115.351 114.554 0.069 0.000 2.794 8 T HA 0.659 5.009 4.350 0.000 0.000 0.280 8 T C 0.243 174.967 174.700 0.041 0.000 0.987 8 T CA -0.633 61.504 62.100 0.061 0.000 0.993 8 T CB 1.103 70.005 68.868 0.056 0.000 0.939 8 T HN 0.985 nan 8.240 nan 0.000 0.449 9 G N 1.566 110.384 108.800 0.031 0.000 2.415 9 G HA2 0.567 4.527 3.960 0.000 0.000 0.327 9 G HA3 0.567 4.527 3.960 0.000 0.000 0.327 9 G C -0.664 174.234 174.900 -0.003 0.000 1.182 9 G CA -0.532 44.574 45.100 0.011 0.000 0.924 9 G HN 0.613 nan 8.290 nan 0.000 0.470 10 T N 1.498 116.048 114.554 -0.006 0.000 2.786 10 T HA 0.477 4.827 4.350 0.000 0.000 0.283 10 T C -0.075 174.613 174.700 -0.019 0.000 0.992 10 T CA -0.254 61.841 62.100 -0.009 0.000 0.954 10 T CB 1.472 70.341 68.868 0.001 0.000 0.934 10 T HN 0.365 nan 8.240 nan 0.000 0.440 11 T N 5.045 119.583 114.554 -0.028 0.000 2.749 11 T HA 0.422 4.772 4.350 0.000 0.000 0.287 11 T C -0.085 174.609 174.700 -0.009 0.000 0.970 11 T CA -0.638 61.440 62.100 -0.036 0.000 0.980 11 T CB 0.535 69.363 68.868 -0.068 0.000 0.924 11 T HN 0.380 nan 8.240 nan 0.000 0.456 12 K N 2.517 122.915 120.400 -0.003 0.000 2.316 12 K HA 0.741 5.061 4.320 0.000 0.000 0.251 12 K C -1.380 175.236 176.600 0.027 0.000 0.934 12 K CA -1.004 55.296 56.287 0.022 0.000 0.802 12 K CB 2.308 34.817 32.500 0.016 0.000 1.171 12 K HN 0.288 nan 8.250 nan 0.000 0.426 13 L N 0.806 122.069 121.223 0.067 0.000 2.505 13 L HA 0.379 4.719 4.340 0.000 0.000 0.266 13 L C -1.381 175.565 176.870 0.127 0.000 0.954 13 L CA 0.035 54.914 54.840 0.064 0.000 0.852 13 L CB 2.488 44.566 42.059 0.031 0.000 1.282 13 L HN 0.542 nan 8.230 nan 0.000 0.403 14 T N 4.261 118.867 114.554 0.088 0.000 2.749 14 T HA 0.592 4.942 4.350 0.000 0.000 0.287 14 T C -0.431 174.325 174.700 0.093 0.000 0.970 14 T CA -0.289 61.877 62.100 0.110 0.000 0.980 14 T CB 1.202 70.107 68.868 0.061 0.000 0.924 14 T HN 0.375 nan 8.240 nan 0.000 0.456 15 V N 4.553 124.554 119.914 0.145 0.000 2.481 15 V HA 0.701 4.821 4.120 0.000 0.000 0.286 15 V C 0.745 176.885 176.094 0.076 0.000 1.042 15 V CA -0.533 61.811 62.300 0.072 0.000 0.928 15 V CB 1.594 33.434 31.823 0.028 0.000 0.986 15 V HN 1.117 nan 8.190 nan 0.000 0.462 16 T N 1.266 115.844 114.554 0.039 0.000 2.831 16 T HA 0.612 4.962 4.350 0.000 0.000 0.287 16 T C -0.480 174.233 174.700 0.022 0.000 1.070 16 T CA -0.889 61.231 62.100 0.033 0.000 1.010 16 T CB 2.156 71.038 68.868 0.024 0.000 1.264 16 T HN 0.464 nan 8.240 nan 0.000 0.532 17 E N 0.362 120.573 120.200 0.018 0.000 2.602 17 E HA 0.290 4.640 4.350 0.000 0.000 0.255 17 E C 1.095 177.700 176.600 0.008 0.000 1.268 17 E CA -0.890 55.517 56.400 0.012 0.000 1.007 17 E CB 0.669 30.376 29.700 0.012 0.000 1.208 17 E HN 0.622 nan 8.360 nan 0.000 0.584 18 K N 0.355 120.758 120.400 0.006 0.000 2.063 18 K HA -0.097 4.223 4.320 0.000 0.000 0.208 18 K C 0.857 177.460 176.600 0.004 0.000 1.048 18 K CA 0.581 56.871 56.287 0.004 0.000 0.928 18 K CB -0.235 32.267 32.500 0.003 0.000 0.713 18 K HN 0.469 nan 8.250 nan 0.000 0.442 19 C N 3.095 122.398 119.300 0.005 0.000 2.416 19 C HA 0.242 4.702 4.460 0.000 0.000 0.355 19 C C -0.091 174.903 174.990 0.006 0.000 1.211 19 C CA -0.492 58.529 59.018 0.005 0.000 1.699 19 C CB -0.979 26.764 27.740 0.005 0.000 2.310 19 C HN 0.363 nan 8.230 nan 0.000 0.539 20 Q N 4.877 124.681 119.800 0.006 0.000 2.333 20 Q HA 0.588 4.928 4.340 0.000 0.000 0.268 20 Q C -1.527 174.476 176.000 0.006 0.000 1.007 20 Q CA -0.461 55.346 55.803 0.007 0.000 0.810 20 Q CB 1.668 30.410 28.738 0.007 0.000 1.264 20 Q HN 0.698 nan 8.270 nan 0.000 0.452 21 V N 5.402 125.320 119.914 0.007 0.000 2.293 21 V HA 0.411 4.531 4.120 0.000 0.000 0.275 21 V C -0.283 175.814 176.094 0.006 0.000 1.021 21 V CA -0.604 61.699 62.300 0.005 0.000 0.815 21 V CB 1.073 32.898 31.823 0.005 0.000 1.025 21 V HN 0.720 nan 8.190 nan 0.000 0.448 22 R N 3.376 123.879 120.500 0.005 0.000 2.216 22 R HA 0.576 4.916 4.340 0.000 0.000 0.332 22 R C -0.852 175.450 176.300 0.003 0.000 1.056 22 R CA -0.323 55.779 56.100 0.004 0.000 0.901 22 R CB 1.463 31.765 30.300 0.004 0.000 1.039 22 R HN 0.512 nan 8.270 nan 0.000 0.456 23 V N 3.282 123.198 119.914 0.003 0.000 2.417 23 V HA 0.615 4.735 4.120 0.000 0.000 0.291 23 V C 0.864 176.959 176.094 0.002 0.000 1.024 23 V CA -0.117 62.184 62.300 0.002 0.000 0.861 23 V CB 1.152 32.976 31.823 0.002 0.000 0.985 23 V HN 1.079 nan 8.190 nan 0.000 0.436 24 G N 4.755 113.556 108.800 0.001 0.000 2.642 24 G HA2 -0.168 3.792 3.960 0.000 0.000 0.231 24 G HA3 -0.168 3.792 3.960 0.000 0.000 0.231 24 G C -0.539 174.361 174.900 0.000 0.000 1.338 24 G CA -0.289 44.811 45.100 0.001 0.000 0.883 24 G HN 0.704 nan 8.290 nan 0.000 0.570 25 D N -0.263 120.137 120.400 0.000 0.000 2.419 25 D HA 0.339 4.979 4.640 0.000 0.000 0.236 25 D C 1.022 177.322 176.300 -0.000 0.000 1.165 25 D CA -0.141 53.859 54.000 -0.000 0.000 0.882 25 D CB 0.647 41.447 40.800 -0.001 0.000 1.201 25 D HN 0.697 nan 8.370 nan 0.000 0.443 26 L N 1.932 123.155 121.223 -0.001 0.000 2.540 26 L HA 0.155 4.495 4.340 0.000 0.000 0.276 26 L C 0.434 177.303 176.870 -0.001 0.000 1.212 26 L CA 0.824 55.663 54.840 -0.001 0.000 0.893 26 L CB -0.070 41.988 42.059 -0.003 0.000 1.138 26 L HN 0.571 nan 8.230 nan 0.000 0.491 27 T N 1.417 115.971 114.554 -0.000 0.000 2.838 27 T HA 0.582 4.932 4.350 0.000 0.000 0.292 27 T C -0.526 174.174 174.700 -0.001 0.000 1.113 27 T CA -0.942 61.158 62.100 0.000 0.000 1.008 27 T CB 1.003 69.873 68.868 0.004 0.000 1.259 27 T HN 0.305 nan 8.240 nan 0.000 0.520 28 V N 1.493 121.406 119.914 -0.002 0.000 2.439 28 V HA 0.612 4.732 4.120 0.000 0.000 0.271 28 V C 0.523 176.620 176.094 0.004 0.000 1.040 28 V CA -0.083 62.214 62.300 -0.004 0.000 1.002 28 V CB -0.312 31.503 31.823 -0.013 0.000 1.000 28 V HN 1.239 nan 8.190 nan 0.000 0.477 29 A N 6.110 128.932 122.820 0.003 0.000 2.449 29 A HA 0.895 5.215 4.320 0.000 0.000 0.302 29 A C -0.618 176.966 177.584 0.001 0.000 1.048 29 A CA -0.877 51.165 52.037 0.009 0.000 0.708 29 A CB 1.756 20.763 19.000 0.012 0.000 1.274 29 A HN 0.730 nan 8.150 nan 0.000 0.410 30 K N 0.514 120.914 120.400 0.000 0.000 2.508 30 K HA 0.610 4.930 4.320 0.000 0.000 0.260 30 K C -0.358 176.238 176.600 -0.005 0.000 0.949 30 K CA -0.641 55.642 56.287 -0.008 0.000 0.834 30 K CB 2.272 34.759 32.500 -0.021 0.000 1.365 30 K HN 0.877 nan 8.250 nan 0.000 0.437 31 T N -1.416 113.134 114.554 -0.006 0.000 2.868 31 T HA 0.125 4.475 4.350 0.000 0.000 0.292 31 T C 1.152 175.844 174.700 -0.014 0.000 1.028 31 T CA -0.488 61.610 62.100 -0.004 0.000 1.059 31 T CB 0.811 69.678 68.868 -0.002 0.000 0.991 31 T HN 0.725 nan 8.240 nan 0.000 0.531 32 R N 1.232 121.725 120.500 -0.012 0.000 2.159 32 R HA 0.046 4.386 4.340 0.000 0.000 0.237 32 R C 2.394 178.682 176.300 -0.019 0.000 1.131 32 R CA 1.341 57.427 56.100 -0.023 0.000 0.982 32 R CB -1.165 29.126 30.300 -0.014 0.000 0.868 32 R HN 0.722 nan 8.270 nan 0.000 0.453 33 G N 0.836 109.629 108.800 -0.011 0.000 2.471 33 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 33 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 33 G C 1.237 176.132 174.900 -0.008 0.000 1.125 33 G CA 0.152 45.247 45.100 -0.008 0.000 0.775 33 G HN 0.398 nan 8.290 nan 0.000 0.548 34 Q N -0.569 119.224 119.800 -0.011 0.000 2.403 34 Q HA 0.259 4.599 4.340 0.000 0.000 0.203 34 Q C 0.875 176.867 176.000 -0.013 0.000 0.932 34 Q CA -0.165 55.632 55.803 -0.010 0.000 0.945 34 Q CB 0.156 28.888 28.738 -0.010 0.000 1.045 34 Q HN 0.395 nan 8.270 nan 0.000 0.511 35 L N 2.456 123.666 121.223 -0.021 0.000 2.672 35 L HA 0.113 4.453 4.340 0.000 0.000 0.238 35 L C 0.546 177.412 176.870 -0.007 0.000 1.392 35 L CA -0.405 54.420 54.840 -0.024 0.000 1.238 35 L CB -0.962 41.067 42.059 -0.050 0.000 1.548 35 L HN 0.107 nan 8.230 nan 0.000 0.423 36 T N -4.355 110.200 114.554 0.002 0.000 2.849 36 T HA 0.140 4.490 4.350 0.000 0.000 0.284 36 T C 0.093 174.803 174.700 0.017 0.000 1.004 36 T CA -0.907 61.197 62.100 0.007 0.000 1.021 36 T CB 1.569 70.440 68.868 0.006 0.000 1.013 36 T HN 0.154 nan 8.240 nan 0.000 0.527 37 D N 0.597 121.006 120.400 0.014 0.000 2.493 37 D HA 0.306 4.946 4.640 0.000 0.000 0.240 37 D C 1.237 177.551 176.300 0.024 0.000 1.142 37 D CA 1.338 55.349 54.000 0.019 0.000 0.872 37 D CB -0.120 40.684 40.800 0.006 0.000 1.173 37 D HN 1.131 nan 8.370 nan 0.000 0.467 38 A N 2.218 125.063 122.820 0.042 0.000 3.172 38 A HA -0.155 4.165 4.320 0.000 0.000 0.263 38 A C 0.933 178.599 177.584 0.137 0.000 1.215 38 A CA 1.043 53.113 52.037 0.054 0.000 1.065 38 A CB -2.315 16.664 19.000 -0.035 0.000 1.148 38 A HN 1.307 nan 8.150 nan 0.000 0.904 39 A N 0.630 123.510 122.820 0.101 0.000 2.546 39 A HA 0.502 4.822 4.320 0.000 0.000 0.243 39 A C -1.412 176.246 177.584 0.124 0.000 1.063 39 A CA -0.099 51.993 52.037 0.092 0.000 0.757 39 A CB -0.185 18.838 19.000 0.038 0.000 0.991 39 A HN 0.527 nan 8.150 nan 0.000 0.503 40 P HA 0.213 nan 4.420 nan 0.000 0.276 40 P C 0.321 177.554 177.300 -0.111 0.000 1.235 40 P CA 0.010 63.087 63.100 -0.038 0.000 0.772 40 P CB 0.925 32.622 31.700 -0.004 0.000 0.871 41 I N 1.240 121.687 120.570 -0.205 0.000 2.810 41 I HA 0.264 4.434 4.170 0.000 0.000 0.262 41 I C 1.245 177.271 176.117 -0.151 0.000 1.131 41 I CA 0.856 62.069 61.300 -0.146 0.000 1.453 41 I CB 0.040 37.961 38.000 -0.131 0.000 1.161 41 I HN 0.517 nan 8.210 nan 0.000 0.444 42 G N 0.842 109.509 108.800 -0.222 0.000 2.355 42 G HA2 0.322 4.282 3.960 0.000 0.000 0.296 42 G HA3 0.322 4.282 3.960 0.000 0.000 0.296 42 G C -3.191 171.579 174.900 -0.216 0.000 1.507 42 G CA -0.600 44.395 45.100 -0.176 0.000 0.823 42 G HN -0.262 nan 8.290 nan 0.000 0.569 43 P HA 0.628 nan 4.420 nan 0.000 0.287 43 P C -0.828 176.406 177.300 -0.110 0.000 1.270 43 P CA -0.646 62.371 63.100 -0.138 0.000 0.844 43 P CB 2.314 33.961 31.700 -0.090 0.000 1.068 44 V N 1.880 121.733 119.914 -0.101 0.000 2.407 44 V HA 0.267 4.387 4.120 0.000 0.000 0.291 44 V C 0.690 176.764 176.094 -0.035 0.000 1.018 44 V CA -0.500 61.758 62.300 -0.071 0.000 0.842 44 V CB 1.333 33.101 31.823 -0.093 0.000 0.996 44 V HN 0.729 nan 8.190 nan 0.000 0.426 45 T N 2.544 117.083 114.554 -0.025 0.000 2.913 45 T HA 0.665 5.015 4.350 0.000 0.000 0.297 45 T C -0.427 174.284 174.700 0.018 0.000 1.029 45 T CA -0.496 61.590 62.100 -0.023 0.000 1.104 45 T CB 1.524 70.372 68.868 -0.033 0.000 0.964 45 T HN 0.345 nan 8.240 nan 0.000 0.532 46 V N 3.450 123.371 119.914 0.013 0.000 2.623 46 V HA 0.464 4.584 4.120 0.000 0.000 0.304 46 V C -0.861 175.249 176.094 0.026 0.000 1.054 46 V CA -0.796 61.570 62.300 0.110 0.000 0.882 46 V CB 1.863 33.903 31.823 0.361 0.000 1.002 46 V HN 0.904 nan 8.190 nan 0.000 0.424 47 Q N 3.190 123.033 119.800 0.072 0.000 2.337 47 Q HA 0.646 4.986 4.340 0.000 0.000 0.260 47 Q C -0.461 175.598 176.000 0.099 0.000 0.982 47 Q CA -0.193 55.631 55.803 0.035 0.000 0.734 47 Q CB 2.427 31.167 28.738 0.004 0.000 1.272 47 Q HN 0.905 nan 8.270 nan 0.000 0.461 48 A N 3.101 126.002 122.820 0.135 0.000 2.306 48 A HA 0.821 5.141 4.320 0.000 0.000 0.314 48 A C -0.738 176.903 177.584 0.094 0.000 1.164 48 A CA -0.310 51.817 52.037 0.151 0.000 0.822 48 A CB 0.614 19.744 19.000 0.218 0.000 1.130 48 A HN 0.555 nan 8.150 nan 0.000 0.496 49 L N 0.776 122.046 121.223 0.079 0.000 2.431 49 L HA 0.676 5.016 4.340 0.000 0.000 0.266 49 L C 0.961 177.853 176.870 0.038 0.000 0.978 49 L CA 0.653 55.523 54.840 0.049 0.000 0.822 49 L CB 2.038 44.120 42.059 0.039 0.000 1.310 49 L HN 1.346 nan 8.230 nan 0.000 0.409 50 G N 1.211 110.023 108.800 0.019 0.000 2.160 50 G HA2 -0.255 3.705 3.960 0.000 0.000 0.251 50 G HA3 -0.255 3.705 3.960 0.000 0.000 0.251 50 G C 0.327 175.209 174.900 -0.029 0.000 1.008 50 G CA 0.295 45.392 45.100 -0.004 0.000 0.724 50 G HN 0.671 nan 8.290 nan 0.000 0.514 51 C N 0.467 119.759 119.300 -0.013 0.000 2.548 51 C HA 0.322 4.782 4.460 0.000 0.000 0.297 51 C C 1.700 176.667 174.990 -0.037 0.000 1.422 51 C CA -0.346 58.646 59.018 -0.043 0.000 1.785 51 C CB -0.437 27.310 27.740 0.013 0.000 2.593 51 C HN 0.459 nan 8.230 nan 0.000 0.545 52 D N 2.047 122.426 120.400 -0.034 0.000 2.221 52 D HA -0.077 4.564 4.640 0.000 0.000 0.204 52 D C 1.790 178.064 176.300 -0.043 0.000 0.982 52 D CA 1.405 55.389 54.000 -0.025 0.000 0.857 52 D CB 0.118 40.905 40.800 -0.021 0.000 0.934 52 D HN 0.576 nan 8.370 nan 0.000 0.475 53 A N -0.242 122.534 122.820 -0.075 0.000 2.564 53 A HA 0.227 4.547 4.320 0.000 0.000 0.279 53 A C 0.424 177.937 177.584 -0.119 0.000 1.232 53 A CA -0.279 51.708 52.037 -0.084 0.000 0.950 53 A CB 0.507 19.457 19.000 -0.084 0.000 1.138 53 A HN -0.120 nan 8.150 nan 0.000 0.526 54 R N -0.219 120.201 120.500 -0.133 0.000 2.854 54 R HA 0.451 4.791 4.340 0.000 0.000 0.271 54 R C -1.078 175.192 176.300 -0.050 0.000 0.994 54 R CA -0.557 55.450 56.100 -0.155 0.000 0.945 54 R CB 0.905 30.973 30.300 -0.386 0.000 1.194 54 R HN 0.359 nan 8.270 nan 0.000 0.476 55 Q N 1.056 120.870 119.800 0.023 0.000 2.349 55 Q HA 0.261 4.601 4.340 0.000 0.000 0.254 55 Q C -0.201 175.868 176.000 0.114 0.000 0.980 55 Q CA -0.477 55.348 55.803 0.037 0.000 0.924 55 Q CB 1.682 30.477 28.738 0.096 0.000 1.209 55 Q HN 0.232 nan 8.270 nan 0.000 0.445 56 V N 2.265 122.207 119.914 0.046 0.000 2.788 56 V HA 0.221 4.341 4.120 0.000 0.000 0.307 56 V C 0.211 176.438 176.094 0.222 0.000 1.069 56 V CA 0.562 62.961 62.300 0.165 0.000 1.173 56 V CB 0.606 32.539 31.823 0.185 0.000 0.925 56 V HN 0.860 nan 8.190 nan 0.000 0.492 57 A N 6.105 129.186 122.820 0.435 0.000 2.572 57 A HA 0.842 5.162 4.320 0.000 0.000 0.295 57 A C -1.604 176.337 177.584 0.594 0.000 1.072 57 A CA -0.632 51.744 52.037 0.565 0.000 0.691 57 A CB 1.618 21.024 19.000 0.677 0.000 1.291 57 A HN 0.556 nan 8.150 nan 0.000 0.404 58 L N 1.202 122.686 121.223 0.435 0.000 2.385 58 L HA 0.590 4.930 4.340 0.000 0.000 0.273 58 L C -0.170 176.647 176.870 -0.087 0.000 0.990 58 L CA -0.407 54.559 54.840 0.210 0.000 0.821 58 L CB 1.489 43.642 42.059 0.156 0.000 1.279 58 L HN 0.938 nan 8.230 nan 0.000 0.412 59 K N 2.067 122.240 120.400 -0.378 0.000 2.274 59 K HA 0.753 5.073 4.320 0.000 0.000 0.262 59 K C -0.386 176.083 176.600 -0.218 0.000 0.961 59 K CA -0.375 55.575 56.287 -0.562 0.000 0.833 59 K CB 1.904 33.668 32.500 -1.227 0.000 1.102 59 K HN 0.746 nan 8.250 nan 0.000 0.436 60 A N 3.676 126.431 122.820 -0.108 0.000 2.340 60 A HA 0.215 4.535 4.320 0.000 0.000 0.268 60 A C -0.585 177.099 177.584 0.167 0.000 1.100 60 A CA -0.472 51.600 52.037 0.058 0.000 0.803 60 A CB 0.273 19.426 19.000 0.256 0.000 1.043 60 A HN 0.871 nan 8.150 nan 0.000 0.488 61 D N 0.843 121.329 120.400 0.144 0.000 2.419 61 D HA 0.157 4.797 4.640 0.000 0.000 0.236 61 D C 1.494 177.925 176.300 0.219 0.000 1.165 61 D CA 0.877 54.965 54.000 0.147 0.000 0.882 61 D CB 0.639 41.485 40.800 0.076 0.000 1.201 61 D HN 0.550 nan 8.370 nan 0.000 0.443 62 T N 0.575 115.209 114.554 0.133 0.000 2.721 62 T HA -0.182 4.168 4.350 0.000 0.000 0.268 62 T C 0.894 175.426 174.700 -0.280 0.000 1.038 62 T CA 1.193 63.224 62.100 -0.116 0.000 1.145 62 T CB -0.100 68.719 68.868 -0.081 0.000 0.858 62 T HN 0.397 nan 8.240 nan 0.000 0.459 63 D N 0.893 121.240 120.400 -0.088 0.000 2.363 63 D HA 0.032 4.672 4.640 0.000 0.000 0.226 63 D C 1.153 177.449 176.300 -0.007 0.000 1.020 63 D CA 0.500 54.482 54.000 -0.031 0.000 0.892 63 D CB -0.361 40.452 40.800 0.020 0.000 0.900 63 D HN 0.503 nan 8.370 nan 0.000 0.531 64 N N -0.642 117.977 118.700 -0.134 0.000 2.203 64 N HA 0.135 4.875 4.740 0.000 0.000 0.207 64 N C -0.422 174.597 175.510 -0.819 0.000 1.130 64 N CA -0.250 52.585 53.050 -0.358 0.000 0.861 64 N CB 0.490 38.941 38.487 -0.060 0.000 1.005 64 N HN 0.103 nan 8.380 nan 0.000 0.507 65 F N -0.895 118.584 119.950 -0.784 0.000 2.645 65 F HA 0.611 5.138 4.527 0.000 0.000 0.310 65 F C -1.326 174.369 175.800 -0.176 0.000 1.102 65 F CA -1.194 56.381 58.000 -0.707 0.000 0.952 65 F CB 1.600 40.300 39.000 -0.499 0.000 1.326 65 F HN -0.272 nan 8.300 nan 0.000 0.456 66 E N 1.808 122.112 120.200 0.173 0.000 2.349 66 E HA 0.198 4.548 4.350 0.000 0.000 0.290 66 E C -1.551 175.171 176.600 0.203 0.000 0.901 66 E CA -0.548 55.981 56.400 0.215 0.000 0.800 66 E CB 1.239 31.159 29.700 0.366 0.000 1.303 66 E HN 0.776 nan 8.360 nan 0.000 0.397 67 Q N 2.617 122.515 119.800 0.163 0.000 2.391 67 Q HA -0.302 4.038 4.340 0.000 0.000 0.366 67 Q C 0.692 176.725 176.000 0.054 0.000 1.305 67 Q CA 1.303 57.169 55.803 0.105 0.000 1.123 67 Q CB -1.277 27.510 28.738 0.082 0.000 1.259 67 Q HN 1.155 nan 8.270 nan 0.000 0.307 68 G N 0.715 109.506 108.800 -0.015 0.000 2.212 68 G HA2 -0.339 3.621 3.960 0.000 0.000 0.266 68 G HA3 -0.339 3.621 3.960 0.000 0.000 0.266 68 G C 0.087 174.913 174.900 -0.123 0.000 0.978 68 G CA 0.791 45.845 45.100 -0.076 0.000 0.632 68 G HN 0.386 nan 8.290 nan 0.000 0.537 69 K N -0.361 119.998 120.400 -0.068 0.000 2.207 69 K HA 0.689 5.009 4.320 0.000 0.000 0.255 69 K C -0.734 175.806 176.600 -0.099 0.000 0.941 69 K CA -0.726 55.596 56.287 0.059 0.000 0.825 69 K CB 1.218 33.916 32.500 0.330 0.000 1.119 69 K HN 0.068 nan 8.250 nan 0.000 0.430 70 F N 2.556 122.599 119.950 0.155 0.000 2.470 70 F HA 0.581 5.108 4.527 0.000 0.000 0.329 70 F C -0.192 175.637 175.800 0.048 0.000 1.072 70 F CA -0.646 57.306 58.000 -0.079 0.000 0.989 70 F CB 1.079 40.017 39.000 -0.103 0.000 1.193 70 F HN 0.404 nan 8.300 nan 0.000 0.481 71 F N -0.106 119.970 119.950 0.210 0.000 2.688 71 F HA 0.616 5.143 4.527 0.000 0.000 0.308 71 F C -1.896 173.919 175.800 0.025 0.000 1.117 71 F CA -1.479 56.524 58.000 0.004 0.000 0.976 71 F CB 0.324 39.133 39.000 -0.319 0.000 1.291 71 F HN 0.116 nan 8.300 nan 0.000 0.439 72 L N 2.700 124.050 121.223 0.211 0.000 2.436 72 L HA 0.528 4.868 4.340 0.000 0.000 0.265 72 L C -0.380 176.695 176.870 0.343 0.000 1.168 72 L CA -0.124 54.840 54.840 0.206 0.000 0.815 72 L CB 0.961 43.122 42.059 0.170 0.000 1.109 72 L HN 0.674 nan 8.230 nan 0.000 0.462 73 I N 0.782 121.523 120.570 0.286 0.000 2.569 73 I HA 0.418 4.588 4.170 0.000 0.000 0.296 73 I C 0.072 176.180 176.117 -0.015 0.000 1.028 73 I CA -0.163 61.263 61.300 0.209 0.000 1.082 73 I CB 1.944 40.048 38.000 0.173 0.000 1.264 73 I HN 0.714 nan 8.210 nan 0.000 0.429 74 S N 3.892 119.417 115.700 -0.292 0.000 2.589 74 S HA 0.146 4.616 4.470 0.000 0.000 0.265 74 S C 0.662 175.080 174.600 -0.303 0.000 1.342 74 S CA -0.280 57.514 58.200 -0.676 0.000 1.005 74 S CB 0.554 63.317 63.200 -0.728 0.000 0.909 74 S HN 0.634 nan 8.310 nan 0.000 0.555 75 D N 1.410 121.645 120.400 -0.275 0.000 2.182 75 D HA -0.126 4.514 4.640 0.000 0.000 0.201 75 D C 1.556 177.791 176.300 -0.109 0.000 0.986 75 D CA 1.486 55.398 54.000 -0.146 0.000 0.847 75 D CB -0.456 40.272 40.800 -0.119 0.000 0.942 75 D HN 0.818 nan 8.370 nan 0.000 0.467 76 N N 0.094 118.720 118.700 -0.124 0.000 2.398 76 N HA -0.098 4.642 4.740 0.000 0.000 0.188 76 N C 0.326 175.795 175.510 -0.067 0.000 1.122 76 N CA 0.368 53.368 53.050 -0.083 0.000 0.866 76 N CB -0.169 38.273 38.487 -0.076 0.000 0.970 76 N HN -0.090 nan 8.380 nan 0.000 0.462 77 N N -0.586 118.070 118.700 -0.073 0.000 2.909 77 N HA -0.211 4.529 4.740 0.000 0.000 0.242 77 N C 0.633 176.116 175.510 -0.044 0.000 0.975 77 N CA 1.166 54.191 53.050 -0.043 0.000 0.921 77 N CB -1.149 37.322 38.487 -0.026 0.000 1.112 77 N HN 0.536 nan 8.380 nan 0.000 0.581 78 R N -0.430 120.032 120.500 -0.063 0.000 2.123 78 R HA 0.150 4.490 4.340 0.000 0.000 0.209 78 R C -0.647 175.619 176.300 -0.057 0.000 1.078 78 R CA 0.702 56.768 56.100 -0.056 0.000 1.028 78 R CB 0.288 30.559 30.300 -0.048 0.000 0.939 78 R HN 0.196 nan 8.270 nan 0.000 0.463 79 D N 1.207 121.581 120.400 -0.043 0.000 2.217 79 D HA 0.193 4.833 4.640 0.000 0.000 0.243 79 D C -0.830 175.534 176.300 0.107 0.000 1.054 79 D CA -0.119 53.904 54.000 0.037 0.000 0.838 79 D CB 2.040 42.921 40.800 0.134 0.000 1.162 79 D HN -0.038 nan 8.370 nan 0.000 0.472 80 K N 1.085 121.451 120.400 -0.057 0.000 2.164 80 K HA 0.504 4.824 4.320 0.000 0.000 0.258 80 K C -0.742 175.728 176.600 -0.217 0.000 0.951 80 K CA -0.955 55.176 56.287 -0.259 0.000 0.844 80 K CB 1.964 33.908 32.500 -0.926 0.000 1.099 80 K HN 0.126 nan 8.250 nan 0.000 0.435 81 L N 3.786 124.913 121.223 -0.160 0.000 2.388 81 L HA 0.332 4.672 4.340 0.000 0.000 0.267 81 L C -1.531 175.310 176.870 -0.048 0.000 0.995 81 L CA -0.408 54.337 54.840 -0.159 0.000 0.864 81 L CB 0.268 42.158 42.059 -0.282 0.000 1.216 81 L HN 0.472 nan 8.230 nan 0.000 0.430 82 Y N 4.025 124.385 120.300 0.100 0.000 2.511 82 Y HA 0.447 4.997 4.550 0.000 0.000 0.332 82 Y C 0.719 176.694 175.900 0.124 0.000 1.177 82 Y CA 0.428 58.632 58.100 0.173 0.000 1.422 82 Y CB 0.910 39.442 38.460 0.120 0.000 1.271 82 Y HN 0.507 nan 8.280 nan 0.000 0.550 83 V N 0.406 120.499 119.914 0.298 0.000 3.078 83 V HA 0.602 4.722 4.120 0.000 0.000 0.311 83 V C -0.959 175.234 176.094 0.165 0.000 1.138 83 V CA -1.234 61.169 62.300 0.172 0.000 1.007 83 V CB 2.305 34.170 31.823 0.070 0.000 1.045 83 V HN 0.683 nan 8.190 nan 0.000 0.432 84 N N 1.556 120.325 118.700 0.116 0.000 2.456 84 N HA 0.679 5.419 4.740 0.000 0.000 0.296 84 N C -1.095 174.393 175.510 -0.037 0.000 1.102 84 N CA -0.311 52.780 53.050 0.069 0.000 0.924 84 N CB 2.184 40.716 38.487 0.075 0.000 1.186 84 N HN 0.760 nan 8.380 nan 0.000 0.492 85 I N 1.474 121.885 120.570 -0.264 0.000 2.389 85 I HA 0.401 4.571 4.170 0.000 0.000 0.288 85 I C 0.081 175.859 176.117 -0.566 0.000 0.999 85 I CA -0.553 60.400 61.300 -0.578 0.000 1.129 85 I CB 1.625 38.931 38.000 -1.155 0.000 1.288 85 I HN 0.238 nan 8.210 nan 0.000 0.444 86 R N 8.489 128.818 120.500 -0.285 0.000 2.522 86 R HA 0.463 4.803 4.340 0.000 0.000 0.283 86 R C -2.931 173.330 176.300 -0.063 0.000 1.074 86 R CA -1.442 54.596 56.100 -0.104 0.000 0.925 86 R CB 2.625 32.934 30.300 0.015 0.000 1.205 86 R HN 0.216 nan 8.270 nan 0.000 0.436 87 P HA 0.012 nan 4.420 nan 0.000 0.271 87 P C 0.492 177.873 177.300 0.135 0.000 1.218 87 P CA -0.024 63.090 63.100 0.022 0.000 0.780 87 P CB 1.306 32.993 31.700 -0.022 0.000 0.901 88 T N -1.563 113.099 114.554 0.180 0.000 2.995 88 T HA -0.085 4.265 4.350 0.000 0.000 0.269 88 T C 0.674 175.465 174.700 0.153 0.000 1.091 88 T CA 0.609 62.798 62.100 0.148 0.000 1.128 88 T CB -0.659 68.280 68.868 0.118 0.000 0.891 88 T HN 0.496 nan 8.240 nan 0.000 0.492 89 D N 1.099 121.637 120.400 0.230 0.000 2.511 89 D HA 0.149 4.789 4.640 0.000 0.000 0.276 89 D C 0.470 176.886 176.300 0.194 0.000 1.220 89 D CA -0.987 53.147 54.000 0.223 0.000 1.077 89 D CB 0.060 41.043 40.800 0.304 0.000 1.126 89 D HN -0.095 nan 8.370 nan 0.000 0.583 90 N N -0.932 117.871 118.700 0.172 0.000 2.362 90 N HA 0.040 4.780 4.740 0.000 0.000 0.211 90 N C -0.296 175.296 175.510 0.137 0.000 1.170 90 N CA -0.041 53.086 53.050 0.127 0.000 0.828 90 N CB -0.167 38.374 38.487 0.090 0.000 1.034 90 N HN 0.456 nan 8.380 nan 0.000 0.475 91 S N -0.276 115.548 115.700 0.206 0.000 2.580 91 S HA 0.551 5.021 4.470 0.000 0.000 0.274 91 S C 0.309 175.017 174.600 0.180 0.000 1.329 91 S CA -0.925 57.372 58.200 0.161 0.000 1.036 91 S CB 1.962 65.255 63.200 0.155 0.000 0.919 91 S HN 0.199 nan 8.310 nan 0.000 0.515 92 A N 2.617 125.432 122.820 -0.009 0.000 2.289 92 A HA 0.628 4.948 4.320 0.000 0.000 0.298 92 A C -0.876 176.555 177.584 -0.254 0.000 1.208 92 A CA -0.776 51.232 52.037 -0.050 0.000 0.845 92 A CB -0.183 18.755 19.000 -0.103 0.000 1.125 92 A HN 0.817 nan 8.150 nan 0.000 0.517 93 W N 0.195 121.237 121.300 -0.429 0.000 2.929 93 W HA 0.683 5.343 4.660 0.000 0.000 0.345 93 W C -0.118 175.933 176.519 -0.779 0.000 1.151 93 W CA -0.156 56.733 57.345 -0.761 0.000 1.111 93 W CB 1.946 30.674 29.460 -1.220 0.000 1.449 93 W HN 0.546 nan 8.180 nan 0.000 0.572 94 T N 0.848 114.865 114.554 -0.896 0.000 2.893 94 T HA 0.509 4.859 4.350 0.000 0.000 0.293 94 T C -0.854 173.396 174.700 -0.750 0.000 1.027 94 T CA -0.620 60.971 62.100 -0.849 0.000 0.988 94 T CB 1.615 69.785 68.868 -1.163 0.000 1.043 94 T HN 0.161 nan 8.240 nan 0.000 0.461 95 T N 2.904 117.300 114.554 -0.263 0.000 2.767 95 T HA 0.487 4.837 4.350 0.000 0.000 0.284 95 T C -0.842 173.816 174.700 -0.070 0.000 0.973 95 T CA -0.483 61.625 62.100 0.014 0.000 0.996 95 T CB 0.682 69.689 68.868 0.232 0.000 0.927 95 T HN 0.507 nan 8.240 nan 0.000 0.456 96 D N 3.397 123.782 120.400 -0.025 0.000 2.336 96 D HA 0.171 4.811 4.640 0.000 0.000 0.248 96 D C -0.085 176.220 176.300 0.009 0.000 1.326 96 D CA -0.511 53.512 54.000 0.039 0.000 0.973 96 D CB 0.228 41.128 40.800 0.167 0.000 1.255 96 D HN 0.499 nan 8.370 nan 0.000 0.558 97 N N 3.108 121.778 118.700 -0.051 0.000 2.667 97 N HA -0.219 4.521 4.740 0.000 0.000 0.263 97 N C 0.965 176.142 175.510 -0.555 0.000 1.038 97 N CA 2.061 55.057 53.050 -0.089 0.000 0.749 97 N CB -0.963 37.575 38.487 0.084 0.000 0.892 97 N HN 0.838 nan 8.380 nan 0.000 0.546 98 G N -1.893 106.307 108.800 -1.000 0.000 2.199 98 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 98 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 98 G C 0.038 174.627 174.900 -0.518 0.000 0.982 98 G CA 0.293 44.355 45.100 -1.729 0.000 0.632 98 G HN 0.841 nan 8.290 nan 0.000 0.529 99 V N 0.739 120.530 119.914 -0.206 0.000 2.435 99 V HA 0.693 4.813 4.120 0.000 0.000 0.290 99 V C -0.407 175.822 176.094 0.224 0.000 1.030 99 V CA -0.762 61.535 62.300 -0.006 0.000 0.881 99 V CB 1.666 33.534 31.823 0.074 0.000 0.983 99 V HN 0.332 nan 8.190 nan 0.000 0.445 100 F N 7.525 127.512 119.950 0.062 0.000 2.347 100 F HA 0.671 5.198 4.527 0.000 0.000 0.366 100 F C -0.490 175.465 175.800 0.258 0.000 1.107 100 F CA -0.944 57.089 58.000 0.056 0.000 1.058 100 F CB 0.692 39.610 39.000 -0.137 0.000 1.236 100 F HN 0.574 nan 8.300 nan 0.000 0.456 101 Y N 3.045 123.217 120.300 -0.212 0.000 2.524 101 Y HA 0.577 5.127 4.550 0.000 0.000 0.344 101 Y C -0.868 174.656 175.900 -0.627 0.000 1.012 101 Y CA -1.648 56.307 58.100 -0.242 0.000 1.068 101 Y CB 0.971 39.233 38.460 -0.330 0.000 1.249 101 Y HN 0.463 nan 8.280 nan 0.000 0.468 102 K N 2.033 121.897 120.400 -0.893 0.000 2.322 102 K HA 0.155 4.475 4.320 0.000 0.000 0.283 102 K C 0.131 176.367 176.600 -0.608 0.000 1.042 102 K CA -0.264 55.129 56.287 -1.491 0.000 0.958 102 K CB 0.575 32.033 32.500 -1.736 0.000 0.984 102 K HN 0.863 nan 8.250 nan 0.000 0.473 103 N N 1.982 120.333 118.700 -0.582 0.000 2.289 103 N HA -0.092 4.648 4.740 0.000 0.000 0.184 103 N C -0.554 174.856 175.510 -0.166 0.000 1.016 103 N CA 1.080 53.975 53.050 -0.258 0.000 0.872 103 N CB 0.137 38.478 38.487 -0.243 0.000 0.973 103 N HN 0.563 nan 8.380 nan 0.000 0.433 104 D N -0.153 120.099 120.400 -0.247 0.000 2.342 104 D HA 0.201 4.841 4.640 0.000 0.000 0.243 104 D C 0.245 176.460 176.300 -0.141 0.000 1.019 104 D CA -0.615 53.295 54.000 -0.151 0.000 0.864 104 D CB 2.845 43.564 40.800 -0.135 0.000 1.315 104 D HN -0.139 nan 8.370 nan 0.000 0.468 105 V N -1.176 118.693 119.914 -0.075 0.000 3.237 105 V HA 0.767 4.887 4.120 0.000 0.000 0.305 105 V C 0.560 176.628 176.094 -0.043 0.000 1.096 105 V CA -0.031 62.235 62.300 -0.057 0.000 1.130 105 V CB 0.629 32.427 31.823 -0.043 0.000 1.048 105 V HN 0.882 nan 8.190 nan 0.000 0.484 106 G N 1.549 110.339 108.800 -0.017 0.000 2.321 106 G HA2 0.198 4.158 3.960 0.000 0.000 0.339 106 G HA3 0.198 4.158 3.960 0.000 0.000 0.339 106 G C -0.588 174.361 174.900 0.081 0.000 1.518 106 G CA -0.332 44.785 45.100 0.029 0.000 0.994 106 G HN 1.176 nan 8.290 nan 0.000 0.668 107 S N 0.707 116.464 115.700 0.095 0.000 4.087 107 S HA 0.261 4.731 4.470 0.000 0.000 0.213 107 S C 0.014 174.733 174.600 0.198 0.000 1.415 107 S CA -0.303 57.971 58.200 0.124 0.000 0.893 107 S CB -0.317 62.925 63.200 0.071 0.000 1.529 107 S HN 0.550 nan 8.310 nan 0.000 0.457 108 W N 2.465 123.795 121.300 0.051 0.000 2.158 108 W HA 0.494 5.154 4.660 0.000 0.000 0.339 108 W C 0.457 177.046 176.519 0.117 0.000 1.294 108 W CA 0.081 57.480 57.345 0.089 0.000 1.231 108 W CB 0.457 29.990 29.460 0.122 0.000 1.143 108 W HN 0.428 nan 8.180 nan 0.000 0.571 109 G N 2.353 110.863 108.800 -0.484 0.000 2.542 109 G HA2 0.717 4.677 3.960 0.000 0.000 0.311 109 G HA3 0.717 4.677 3.960 0.000 0.000 0.311 109 G C -0.876 173.199 174.900 -1.375 0.000 1.298 109 G CA -0.140 44.592 45.100 -0.613 0.000 0.973 109 G HN 1.062 nan 8.290 nan 0.000 0.487 110 G N -0.169 107.899 108.800 -1.220 0.000 2.340 110 G HA2 0.444 4.404 3.960 0.000 0.000 0.299 110 G HA3 0.444 4.404 3.960 0.000 0.000 0.299 110 G C -1.850 172.790 174.900 -0.433 0.000 1.291 110 G CA -0.734 43.721 45.100 -1.075 0.000 0.841 110 G HN 0.591 nan 8.290 nan 0.000 0.500 111 I N 1.141 121.639 120.570 -0.119 0.000 2.378 111 I HA 0.436 4.606 4.170 0.000 0.000 0.291 111 I C -0.379 175.809 176.117 0.118 0.000 0.992 111 I CA -0.935 60.367 61.300 0.004 0.000 1.154 111 I CB 1.425 39.420 38.000 -0.008 0.000 1.315 111 I HN 0.262 nan 8.210 nan 0.000 0.448 112 I N 5.233 125.832 120.570 0.048 0.000 2.312 112 I HA 0.322 4.492 4.170 0.000 0.000 0.290 112 I C 0.834 176.870 176.117 -0.134 0.000 1.008 112 I CA -0.150 61.114 61.300 -0.061 0.000 1.226 112 I CB 1.244 39.146 38.000 -0.163 0.000 1.371 112 I HN 0.567 nan 8.210 nan 0.000 0.468 113 G N 7.355 116.088 108.800 -0.112 0.000 2.395 113 G HA2 0.546 4.506 3.960 0.000 0.000 0.283 113 G HA3 0.546 4.506 3.960 0.000 0.000 0.283 113 G C -0.308 174.314 174.900 -0.462 0.000 1.178 113 G CA -0.393 44.530 45.100 -0.295 0.000 0.837 113 G HN 0.396 nan 8.290 nan 0.000 0.518 114 I N 1.897 122.092 120.570 -0.625 0.000 2.339 114 I HA 0.354 4.524 4.170 0.000 0.000 0.290 114 I C -0.905 174.845 176.117 -0.612 0.000 0.994 114 I CA -1.055 59.969 61.300 -0.460 0.000 1.191 114 I CB 0.676 38.496 38.000 -0.299 0.000 1.343 114 I HN 0.376 nan 8.210 nan 0.000 0.458 115 Y N 4.112 124.360 120.300 -0.087 0.000 2.499 115 Y HA 0.447 4.997 4.550 0.000 0.000 0.347 115 Y C 0.322 176.206 175.900 -0.026 0.000 0.987 115 Y CA -1.218 56.851 58.100 -0.052 0.000 1.044 115 Y CB 1.656 40.087 38.460 -0.047 0.000 1.245 115 Y HN 0.164 nan 8.280 nan 0.000 0.461 116 V N 2.185 122.177 119.914 0.131 0.000 2.540 116 V HA -0.066 4.054 4.120 0.000 0.000 0.297 116 V C -0.152 176.006 176.094 0.106 0.000 1.024 116 V CA 0.302 62.655 62.300 0.088 0.000 1.105 116 V CB 0.390 32.241 31.823 0.048 0.000 0.938 116 V HN 0.679 nan 8.190 nan 0.000 0.482 117 D N 4.549 125.021 120.400 0.120 0.000 2.456 117 D HA 0.510 5.150 4.640 0.000 0.000 0.219 117 D C 0.326 176.672 176.300 0.076 0.000 1.126 117 D CA 1.034 55.096 54.000 0.103 0.000 0.890 117 D CB 0.334 41.218 40.800 0.141 0.000 1.025 117 D HN 1.010 nan 8.370 nan 0.000 0.511 118 G N 3.300 112.125 108.800 0.042 0.000 2.777 118 G HA2 -0.049 3.911 3.960 0.000 0.000 0.686 118 G HA3 -0.049 3.911 3.960 0.000 0.000 0.686 118 G C -0.290 174.627 174.900 0.028 0.000 1.177 118 G CA -0.421 44.692 45.100 0.022 0.000 0.775 118 G HN 0.758 nan 8.290 nan 0.000 0.613 119 Q N 0.410 120.219 119.800 0.014 0.000 2.263 119 Q HA 0.442 4.782 4.340 0.000 0.000 0.289 119 Q C 0.351 176.360 176.000 0.015 0.000 1.061 119 Q CA 1.009 56.818 55.803 0.011 0.000 0.927 119 Q CB 0.689 29.429 28.738 0.004 0.000 1.154 119 Q HN 0.661 nan 8.270 nan 0.000 0.378 120 Q N 2.247 122.053 119.800 0.010 0.000 2.333 120 Q HA 0.111 4.451 4.340 0.000 0.000 0.365 120 Q C -0.082 175.910 176.000 -0.013 0.000 0.882 120 Q CA 0.271 56.079 55.803 0.008 0.000 1.124 120 Q CB 0.777 29.526 28.738 0.018 0.000 1.345 120 Q HN 0.981 nan 8.270 nan 0.000 0.409 121 T N -2.936 111.613 114.554 -0.008 0.000 3.155 121 T HA -0.013 4.337 4.350 0.000 0.000 0.264 121 T C 0.970 175.664 174.700 -0.009 0.000 1.160 121 T CA 0.700 62.793 62.100 -0.011 0.000 1.075 121 T CB -0.011 68.853 68.868 -0.006 0.000 0.921 121 T HN 0.110 nan 8.240 nan 0.000 0.533 122 N N 0.900 119.596 118.700 -0.005 0.000 2.214 122 N HA 0.120 4.860 4.740 0.000 0.000 0.214 122 N C -0.346 175.165 175.510 0.002 0.000 1.132 122 N CA 0.018 53.069 53.050 0.001 0.000 0.856 122 N CB 0.596 39.087 38.487 0.006 0.000 1.020 122 N HN 0.380 nan 8.380 nan 0.000 0.509 123 T N 3.105 117.648 114.554 -0.017 0.000 2.902 123 T HA 0.113 4.463 4.350 0.000 0.000 0.301 123 T C -2.376 172.338 174.700 0.024 0.000 1.012 123 T CA -0.494 61.589 62.100 -0.028 0.000 1.151 123 T CB 0.874 69.653 68.868 -0.148 0.000 0.946 123 T HN 0.058 nan 8.240 nan 0.000 0.542 124 P HA 0.231 nan 4.420 nan 0.000 0.271 124 P C -2.439 174.964 177.300 0.172 0.000 1.216 124 P CA -1.414 61.752 63.100 0.109 0.000 0.776 124 P CB -0.243 31.523 31.700 0.111 0.000 0.881 125 P HA 0.318 nan 4.420 nan 0.000 0.266 125 P C 0.191 177.579 177.300 0.147 0.000 1.195 125 P CA 0.758 63.933 63.100 0.126 0.000 0.768 125 P CB 0.393 32.132 31.700 0.064 0.000 0.838 126 G N 1.630 110.541 108.800 0.185 0.000 2.320 126 G HA2 0.125 4.085 3.960 0.000 0.000 0.297 126 G HA3 0.125 4.085 3.960 0.000 0.000 0.297 126 G C -1.841 173.093 174.900 0.055 0.000 1.344 126 G CA -0.735 44.387 45.100 0.036 0.000 0.851 126 G HN 0.378 nan 8.290 nan 0.000 0.567 127 N N 0.147 118.770 118.700 -0.128 0.000 2.425 127 N HA 0.527 5.267 4.740 0.000 0.000 0.268 127 N C -1.425 173.948 175.510 -0.229 0.000 0.991 127 N CA 0.002 53.017 53.050 -0.058 0.000 0.931 127 N CB 1.478 39.933 38.487 -0.052 0.000 1.130 127 N HN 0.407 nan 8.380 nan 0.000 0.493 128 Y N 0.181 120.478 120.300 -0.005 0.000 2.429 128 Y HA 0.416 4.966 4.550 0.000 0.000 0.342 128 Y C 0.540 176.439 175.900 -0.003 0.000 1.004 128 Y CA -0.490 57.609 58.100 -0.002 0.000 1.075 128 Y CB 2.081 40.540 38.460 -0.003 0.000 1.214 128 Y HN 0.244 nan 8.280 nan 0.000 0.455 129 T N 3.921 118.550 114.554 0.125 0.000 2.893 129 T HA 0.545 4.895 4.350 0.000 0.000 0.293 129 T C -1.841 172.899 174.700 0.066 0.000 1.027 129 T CA -0.638 61.503 62.100 0.069 0.000 0.988 129 T CB 1.686 70.571 68.868 0.028 0.000 1.043 129 T HN 0.396 nan 8.240 nan 0.000 0.461 130 L N 2.384 123.625 121.223 0.029 0.000 2.406 130 L HA 0.691 5.031 4.340 0.000 0.000 0.272 130 L C -0.818 176.043 176.870 -0.014 0.000 0.980 130 L CA 0.011 54.853 54.840 0.003 0.000 0.831 130 L CB 1.840 43.882 42.059 -0.029 0.000 1.253 130 L HN 0.652 nan 8.230 nan 0.000 0.406 131 T N 6.417 120.970 114.554 -0.003 0.000 2.779 131 T HA 0.660 5.010 4.350 0.000 0.000 0.280 131 T C -0.509 174.186 174.700 -0.008 0.000 0.987 131 T CA -0.223 61.878 62.100 0.001 0.000 0.966 131 T CB 0.870 69.750 68.868 0.021 0.000 0.933 131 T HN 0.461 nan 8.240 nan 0.000 0.442 132 L N 3.019 124.232 121.223 -0.016 0.000 2.381 132 L HA 0.513 4.853 4.340 0.000 0.000 0.274 132 L C 0.035 176.924 176.870 0.031 0.000 0.988 132 L CA -0.749 54.077 54.840 -0.024 0.000 0.824 132 L CB 2.110 44.127 42.059 -0.070 0.000 1.263 132 L HN 0.568 nan 8.230 nan 0.000 0.410 133 T N 1.521 116.107 114.554 0.054 0.000 2.794 133 T HA 0.461 4.811 4.350 0.000 0.000 0.280 133 T C 0.388 175.249 174.700 0.268 0.000 0.987 133 T CA -0.517 61.670 62.100 0.146 0.000 0.993 133 T CB 1.688 70.660 68.868 0.174 0.000 0.939 133 T HN 0.687 nan 8.240 nan 0.000 0.449 134 G N 0.971 109.932 108.800 0.268 0.000 2.467 134 G HA2 0.595 4.555 3.960 0.000 0.000 0.257 134 G HA3 0.595 4.555 3.960 0.000 0.000 0.257 134 G C 0.220 175.343 174.900 0.372 0.000 1.227 134 G CA 0.079 45.376 45.100 0.327 0.000 0.835 134 G HN 1.022 nan 8.290 nan 0.000 0.556 135 G N -0.154 108.868 108.800 0.370 0.000 2.393 135 G HA2 0.594 4.554 3.960 0.000 0.000 0.264 135 G HA3 0.594 4.554 3.960 0.000 0.000 0.264 135 G C -1.571 173.412 174.900 0.137 0.000 1.221 135 G CA -0.157 44.942 45.100 -0.002 0.000 0.912 135 G HN 1.404 nan 8.290 nan 0.000 0.483 136 Y N -2.491 117.693 120.300 -0.193 0.000 2.562 136 Y HA 0.790 5.340 4.550 0.000 0.000 0.345 136 Y C -1.141 174.784 175.900 0.042 0.000 1.045 136 Y CA -1.990 56.117 58.100 0.011 0.000 1.028 136 Y CB 1.622 40.071 38.460 -0.017 0.000 1.297 136 Y HN 0.798 nan 8.280 nan 0.000 0.463 137 W N 2.676 124.050 121.300 0.123 0.000 2.639 137 W HA 0.858 5.518 4.660 -0.000 0.000 0.347 137 W C -1.453 175.006 176.519 -0.100 0.000 1.067 137 W CA -0.853 56.469 57.345 -0.038 0.000 1.218 137 W CB 2.122 31.461 29.460 -0.201 0.000 1.393 137 W HN 0.943 nan 8.180 nan 0.000 0.557 138 A N 4.393 126.733 122.820 -0.801 0.000 2.574 138 A HA 0.528 4.848 4.320 0.000 0.000 0.297 138 A C -1.161 175.549 177.584 -1.456 0.000 1.062 138 A CA -1.003 50.551 52.037 -0.806 0.000 0.686 138 A CB 1.573 20.366 19.000 -0.344 0.000 1.285 138 A HN 0.689 nan 8.150 nan 0.000 0.403 139 K N 0.000 119.812 120.400 -0.981 0.000 2.780 139 K HA 0.000 4.320 4.320 0.000 0.000 0.191 139 K CA 0.000 55.877 56.287 -0.683 0.000 0.838 139 K CB 0.000 32.370 32.500 -0.217 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543