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 3emp_1_D DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVCPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PG 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.620 174.600 0.033 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.225 63.200 0.041 0.000 0.593 2 L N 0.743 122.005 121.223 0.065 0.000 2.509 2 L HA 0.434 4.773 4.340 -0.002 0.000 0.222 2 L C 0.814 177.738 176.870 0.091 0.000 1.123 2 L CA 0.107 54.987 54.840 0.066 0.000 0.856 2 L CB -0.171 41.960 42.059 0.120 0.000 0.985 2 L HN 0.574 nan 8.230 nan 0.000 0.456 3 I N 1.051 121.682 120.570 0.102 0.000 2.815 3 I HA -0.165 4.004 4.170 -0.002 0.000 0.291 3 I C 1.346 177.507 176.117 0.073 0.000 1.209 3 I CA 0.649 62.011 61.300 0.104 0.000 1.431 3 I CB -0.065 37.985 38.000 0.083 0.000 1.351 3 I HN 0.293 nan 8.210 nan 0.000 0.585 4 N N 2.862 121.611 118.700 0.081 0.000 2.741 4 N HA -0.197 4.542 4.740 -0.002 0.000 0.251 4 N C -0.456 175.072 175.510 0.030 0.000 1.112 4 N CA 1.035 54.119 53.050 0.056 0.000 0.750 4 N CB -0.758 37.757 38.487 0.046 0.000 1.119 4 N HN 0.914 nan 8.380 nan 0.000 0.561 5 T N -2.406 112.161 114.554 0.022 0.000 2.942 5 T HA 0.512 4.861 4.350 -0.002 0.000 0.289 5 T C -0.048 174.632 174.700 -0.034 0.000 1.044 5 T CA -0.880 61.210 62.100 -0.017 0.000 1.023 5 T CB 2.822 71.666 68.868 -0.041 0.000 1.123 5 T HN 0.276 nan 8.240 nan 0.000 0.512 6 K N 1.953 122.317 120.400 -0.059 0.000 2.172 6 K HA 0.468 4.787 4.320 -0.002 0.000 0.276 6 K C 0.647 177.166 176.600 -0.136 0.000 1.013 6 K CA -1.084 55.162 56.287 -0.068 0.000 0.913 6 K CB 0.459 32.926 32.500 -0.055 0.000 1.055 6 K HN 0.742 nan 8.250 nan 0.000 0.461 7 I N 0.343 120.822 120.570 -0.152 0.000 2.892 7 I HA 0.084 4.253 4.170 -0.002 0.000 0.287 7 I C -0.424 175.564 176.117 -0.216 0.000 1.205 7 I CA -0.288 60.827 61.300 -0.307 0.000 1.409 7 I CB 0.499 38.338 38.000 -0.268 0.000 1.367 7 I HN 0.498 nan 8.210 nan 0.000 0.597 8 K N 4.150 124.376 120.400 -0.289 0.000 2.087 8 K HA 0.481 4.800 4.320 -0.002 0.000 0.255 8 K C -2.305 174.289 176.600 -0.010 0.000 0.988 8 K CA -1.463 54.731 56.287 -0.155 0.000 0.915 8 K CB 0.402 32.786 32.500 -0.194 0.000 1.043 8 K HN 0.440 nan 8.250 nan 0.000 0.457 9 P HA -0.001 nan 4.420 nan 0.000 0.270 9 P C -1.100 176.321 177.300 0.202 0.000 1.227 9 P CA 0.158 63.287 63.100 0.048 0.000 0.788 9 P CB 0.270 31.959 31.700 -0.018 0.000 0.926 10 F N -2.309 117.610 119.950 -0.052 0.000 2.746 10 F HA 0.586 5.111 4.527 -0.003 0.000 0.311 10 F C -1.586 174.202 175.800 -0.020 0.000 1.135 10 F CA -1.108 56.872 58.000 -0.035 0.000 0.954 10 F CB 1.515 40.501 39.000 -0.024 0.000 1.276 10 F HN 0.068 nan 8.300 nan 0.000 0.440 11 K N 2.699 123.192 120.400 0.155 0.000 2.640 11 K HA 0.575 4.894 4.320 -0.002 0.000 0.245 11 K C -1.992 174.679 176.600 0.120 0.000 0.962 11 K CA -0.537 55.771 56.287 0.035 0.000 0.896 11 K CB 1.117 33.606 32.500 -0.018 0.000 1.147 11 K HN 0.853 nan 8.250 nan 0.000 0.445 12 N N 1.800 120.596 118.700 0.160 0.000 2.225 12 N HA 0.250 4.988 4.740 -0.002 0.000 0.298 12 N C -1.442 174.069 175.510 0.001 0.000 1.076 12 N CA -0.890 52.224 53.050 0.106 0.000 0.792 12 N CB 1.731 40.337 38.487 0.198 0.000 1.498 12 N HN 0.331 nan 8.380 nan 0.000 0.474 13 Q N 0.962 120.674 119.800 -0.147 0.000 2.299 13 Q HA 0.736 5.075 4.340 -0.002 0.000 0.246 13 Q C -0.598 175.270 176.000 -0.221 0.000 0.935 13 Q CA -0.323 55.260 55.803 -0.366 0.000 0.887 13 Q CB 1.686 29.850 28.738 -0.957 0.000 1.223 13 Q HN 0.731 nan 8.270 nan 0.000 0.439 14 A N 1.407 124.153 122.820 -0.123 0.000 2.524 14 A HA 0.797 5.116 4.320 -0.002 0.000 0.289 14 A C -1.826 175.951 177.584 0.321 0.000 1.248 14 A CA -0.594 51.530 52.037 0.144 0.000 0.712 14 A CB 1.446 20.582 19.000 0.226 0.000 1.312 14 A HN 0.541 nan 8.150 nan 0.000 0.441 15 F N 0.352 120.484 119.950 0.304 0.000 2.536 15 F HA 0.695 5.219 4.527 -0.004 0.000 0.322 15 F C -0.469 175.450 175.800 0.199 0.000 1.144 15 F CA -0.301 57.936 58.000 0.396 0.000 0.924 15 F CB 1.592 40.882 39.000 0.483 0.000 1.181 15 F HN 0.521 nan 8.300 nan 0.000 0.438 16 K N 5.462 125.541 120.400 -0.535 0.000 2.601 16 K HA 0.287 4.606 4.320 -0.002 0.000 0.249 16 K C -0.902 175.313 176.600 -0.641 0.000 0.966 16 K CA -0.588 55.436 56.287 -0.438 0.000 0.827 16 K CB 0.817 33.228 32.500 -0.147 0.000 1.178 16 K HN 0.775 nan 8.250 nan 0.000 0.437 17 N N 3.193 121.517 118.700 -0.628 0.000 2.629 17 N HA -0.241 4.498 4.740 -0.002 0.000 0.278 17 N C 0.658 175.874 175.510 -0.489 0.000 1.102 17 N CA 1.662 54.444 53.050 -0.446 0.000 0.759 17 N CB -0.935 37.426 38.487 -0.209 0.000 0.911 17 N HN 1.137 nan 8.380 nan 0.000 0.553 18 G N -0.050 108.348 108.800 -0.669 0.000 2.507 18 G HA2 -0.390 3.568 3.960 -0.002 0.000 0.240 18 G HA3 -0.390 3.568 3.960 -0.002 0.000 0.240 18 G C 0.011 174.685 174.900 -0.376 0.000 1.119 18 G CA 1.126 46.042 45.100 -0.308 0.000 0.664 18 G HN 0.821 nan 8.290 nan 0.000 0.516 19 E N 0.286 120.230 120.200 -0.427 0.000 2.248 19 E HA 0.665 5.014 4.350 -0.002 0.000 0.272 19 E C -0.896 175.640 176.600 -0.106 0.000 1.008 19 E CA -1.180 55.071 56.400 -0.249 0.000 0.856 19 E CB 1.053 30.680 29.700 -0.122 0.000 1.120 19 E HN 0.041 nan 8.360 nan 0.000 0.397 20 F N 2.310 122.290 119.950 0.049 0.000 2.404 20 F HA 0.336 4.863 4.527 0.000 0.000 0.358 20 F C 0.422 176.234 175.800 0.020 0.000 1.120 20 F CA -1.500 56.565 58.000 0.109 0.000 1.144 20 F CB 0.247 39.382 39.000 0.225 0.000 1.133 20 F HN 0.433 nan 8.300 nan 0.000 0.495 21 I N -0.398 120.286 120.570 0.191 0.000 3.100 21 I HA 0.713 4.882 4.170 -0.002 0.000 0.312 21 I C -0.728 175.408 176.117 0.031 0.000 1.063 21 I CA -0.993 60.361 61.300 0.090 0.000 1.031 21 I CB 2.262 40.308 38.000 0.077 0.000 1.243 21 I HN 0.503 nan 8.210 nan 0.000 0.483 22 E N 1.909 122.121 120.200 0.020 0.000 2.227 22 E HA 0.680 5.029 4.350 -0.002 0.000 0.268 22 E C -1.842 174.776 176.600 0.030 0.000 0.907 22 E CA -0.745 55.650 56.400 -0.009 0.000 0.786 22 E CB 2.411 32.091 29.700 -0.033 0.000 1.191 22 E HN 0.571 nan 8.360 nan 0.000 0.411 23 V N 2.394 122.334 119.914 0.043 0.000 2.914 23 V HA 0.616 4.734 4.120 -0.002 0.000 0.314 23 V C -0.094 175.894 176.094 -0.177 0.000 1.084 23 V CA -0.361 61.964 62.300 0.041 0.000 0.963 23 V CB 1.873 33.828 31.823 0.219 0.000 1.025 23 V HN 0.988 nan 8.190 nan 0.000 0.432 24 T N -1.433 112.850 114.554 -0.452 0.000 2.754 24 T HA 0.370 4.719 4.350 -0.002 0.000 0.296 24 T C 0.639 174.652 174.700 -1.145 0.000 1.205 24 T CA -0.071 61.450 62.100 -0.965 0.000 1.009 24 T CB 1.878 70.466 68.868 -0.468 0.000 1.368 24 T HN 0.699 nan 8.240 nan 0.000 0.509 25 E N 0.912 120.477 120.200 -1.058 0.000 2.268 25 E HA -0.150 4.199 4.350 -0.002 0.000 0.195 25 E C 1.355 177.855 176.600 -0.166 0.000 0.995 25 E CA 1.039 57.208 56.400 -0.385 0.000 0.836 25 E CB -0.390 29.228 29.700 -0.137 0.000 0.763 25 E HN 0.746 nan 8.360 nan 0.000 0.491 26 K N 1.126 121.405 120.400 -0.201 0.000 2.032 26 K HA -0.169 4.150 4.320 -0.002 0.000 0.209 26 K C 1.756 178.332 176.600 -0.041 0.000 1.048 26 K CA 2.076 58.304 56.287 -0.098 0.000 0.927 26 K CB -0.177 32.264 32.500 -0.099 0.000 0.712 26 K HN 0.121 nan 8.250 nan 0.000 0.441 27 D N -0.353 120.022 120.400 -0.042 0.000 2.263 27 D HA -0.143 4.496 4.640 -0.002 0.000 0.208 27 D C 1.829 178.198 176.300 0.115 0.000 0.971 27 D CA 1.633 55.663 54.000 0.050 0.000 0.867 27 D CB -0.340 40.513 40.800 0.088 0.000 0.929 27 D HN 0.414 nan 8.370 nan 0.000 0.492 28 T N -1.888 112.732 114.554 0.110 0.000 2.985 28 T HA -0.050 4.299 4.350 -0.002 0.000 0.266 28 T C 0.816 175.586 174.700 0.116 0.000 1.076 28 T CA -0.019 62.188 62.100 0.179 0.000 1.135 28 T CB -0.261 68.768 68.868 0.268 0.000 0.890 28 T HN 0.040 nan 8.240 nan 0.000 0.480 29 E N 1.172 121.410 120.200 0.062 0.000 2.568 29 E HA 0.280 4.629 4.350 -0.002 0.000 0.262 29 E C 1.382 177.994 176.600 0.021 0.000 0.961 29 E CA 0.673 57.088 56.400 0.025 0.000 0.945 29 E CB -0.051 29.653 29.700 0.007 0.000 0.924 29 E HN 0.592 nan 8.360 nan 0.000 0.467 30 G N 3.387 112.179 108.800 -0.013 0.000 2.228 30 G HA2 -0.337 3.621 3.960 -0.002 0.000 0.270 30 G HA3 -0.337 3.621 3.960 -0.002 0.000 0.270 30 G C 0.363 175.256 174.900 -0.013 0.000 0.976 30 G CA 0.602 45.690 45.100 -0.020 0.000 0.636 30 G HN 0.468 nan 8.290 nan 0.000 0.542 31 R N -1.388 119.121 120.500 0.016 0.000 2.782 31 R HA 0.553 4.892 4.340 -0.002 0.000 0.258 31 R C -0.848 175.484 176.300 0.052 0.000 1.055 31 R CA -0.821 55.330 56.100 0.085 0.000 1.065 31 R CB 0.838 31.232 30.300 0.155 0.000 1.172 31 R HN 0.151 nan 8.270 nan 0.000 0.510 32 W N 0.595 121.967 121.300 0.120 0.000 2.335 32 W HA 0.291 4.950 4.660 -0.002 0.000 0.307 32 W C -0.209 176.407 176.519 0.161 0.000 1.117 32 W CA 0.008 57.435 57.345 0.135 0.000 1.228 32 W CB 1.538 31.062 29.460 0.106 0.000 1.240 32 W HN 0.366 nan 8.180 nan 0.000 0.468 33 S N 1.762 117.717 115.700 0.424 0.000 2.566 33 S HA 0.740 5.209 4.470 -0.002 0.000 0.298 33 S C -1.029 173.781 174.600 0.351 0.000 1.083 33 S CA -0.960 57.460 58.200 0.367 0.000 0.978 33 S CB 1.997 65.428 63.200 0.385 0.000 1.073 33 S HN 0.141 nan 8.310 nan 0.000 0.491 34 V N 2.501 122.542 119.914 0.212 0.000 2.443 34 V HA 0.433 4.552 4.120 -0.002 0.000 0.293 34 V C -1.476 174.689 176.094 0.118 0.000 1.021 34 V CA -0.514 61.919 62.300 0.221 0.000 0.848 34 V CB 0.815 32.721 31.823 0.138 0.000 0.998 34 V HN 0.851 nan 8.190 nan 0.000 0.424 35 F N 5.158 125.229 119.950 0.201 0.000 2.361 35 F HA 0.460 4.987 4.527 -0.001 0.000 0.364 35 F C -0.150 175.726 175.800 0.126 0.000 1.120 35 F CA -0.352 57.672 58.000 0.039 0.000 1.102 35 F CB 1.066 39.921 39.000 -0.242 0.000 1.183 35 F HN 0.467 nan 8.300 nan 0.000 0.476 36 F N 5.687 125.650 119.950 0.022 0.000 2.293 36 F HA 0.489 5.016 4.527 -0.001 0.000 0.370 36 F C -1.017 174.844 175.800 0.101 0.000 1.090 36 F CA -0.951 57.097 58.000 0.080 0.000 1.133 36 F CB 0.019 39.008 39.000 -0.017 0.000 1.360 36 F HN 0.169 nan 8.300 nan 0.000 0.489 37 F N 5.449 125.357 119.950 -0.071 0.000 2.375 37 F HA 0.446 4.972 4.527 -0.001 0.000 0.333 37 F C -0.405 175.346 175.800 -0.081 0.000 1.104 37 F CA -0.374 57.597 58.000 -0.049 0.000 1.149 37 F CB 0.894 39.856 39.000 -0.063 0.000 1.190 37 F HN 0.433 nan 8.300 nan 0.000 0.533 38 Y N 0.410 120.817 120.300 0.179 0.000 2.609 38 Y HA 0.514 5.064 4.550 -0.001 0.000 0.336 38 Y C -2.782 173.188 175.900 0.117 0.000 1.129 38 Y CA -2.783 55.383 58.100 0.110 0.000 1.040 38 Y CB 0.716 39.295 38.460 0.197 0.000 1.310 38 Y HN 0.214 nan 8.280 nan 0.000 0.460 39 P HA 0.072 nan 4.420 nan 0.000 0.212 39 P C -0.374 176.924 177.300 -0.004 0.000 1.180 39 P CA 2.489 65.611 63.100 0.037 0.000 0.906 39 P CB 0.180 31.919 31.700 0.065 0.000 0.782 40 A N -1.695 121.192 122.820 0.111 0.000 2.604 40 A HA 0.497 4.816 4.320 -0.002 0.000 0.295 40 A C -1.473 176.066 177.584 -0.076 0.000 1.067 40 A CA -0.623 51.426 52.037 0.019 0.000 0.683 40 A CB 0.657 19.635 19.000 -0.037 0.000 1.281 40 A HN -0.141 nan 8.150 nan 0.000 0.407 41 D N -0.253 119.948 120.400 -0.333 0.000 2.354 41 D HA 0.575 5.214 4.640 -0.002 0.000 0.247 41 D C 0.257 176.080 176.300 -0.795 0.000 1.138 41 D CA 0.094 53.343 54.000 -1.253 0.000 0.958 41 D CB -0.024 40.024 40.800 -1.253 0.000 1.144 41 D HN 0.527 nan 8.370 nan 0.000 0.458 42 F N -1.760 117.539 119.950 -1.085 0.000 3.093 42 F HA -0.280 4.245 4.527 -0.004 0.000 0.287 42 F C 1.155 176.869 175.800 -0.143 0.000 0.882 42 F CA 0.512 58.315 58.000 -0.328 0.000 1.063 42 F CB -1.942 36.930 39.000 -0.213 0.000 1.097 42 F HN 0.295 nan 8.300 nan 0.000 0.604 43 T N -3.519 111.031 114.554 -0.007 0.000 2.902 43 T HA 0.541 4.890 4.350 -0.002 0.000 0.287 43 T C 0.563 175.345 174.700 0.137 0.000 1.048 43 T CA -0.391 61.635 62.100 -0.122 0.000 0.941 43 T CB 0.689 69.483 68.868 -0.124 0.000 1.432 43 T HN -0.058 nan 8.240 nan 0.000 0.586 44 F N -0.344 119.665 119.950 0.099 0.000 2.678 44 F HA 0.414 4.939 4.527 -0.002 0.000 0.305 44 F C 0.671 176.525 175.800 0.090 0.000 1.090 44 F CA -1.546 56.511 58.000 0.096 0.000 1.272 44 F CB -0.893 38.150 39.000 0.072 0.000 1.060 44 F HN 0.153 nan 8.300 nan 0.000 0.576 45 V N 0.268 120.318 119.914 0.227 0.000 2.963 45 V HA -0.082 4.037 4.120 -0.002 0.000 0.306 45 V C 0.671 176.867 176.094 0.169 0.000 1.077 45 V CA -0.958 61.443 62.300 0.168 0.000 1.124 45 V CB 0.771 32.672 31.823 0.129 0.000 0.987 45 V HN 0.187 nan 8.190 nan 0.000 0.487 46 C N 5.952 125.327 119.300 0.127 0.000 2.651 46 C HA 0.187 4.646 4.460 -0.002 0.000 0.410 46 C C -0.887 174.160 174.990 0.095 0.000 1.372 46 C CA -0.568 58.509 59.018 0.099 0.000 1.707 46 C CB -0.184 27.598 27.740 0.068 0.000 2.501 46 C HN 0.757 nan 8.230 nan 0.000 0.598 47 P HA -0.015 nan 4.420 nan 0.000 0.258 47 P C 1.400 178.682 177.300 -0.030 0.000 1.319 47 P CA 0.651 63.771 63.100 0.033 0.000 0.785 47 P CB -0.107 31.556 31.700 -0.062 0.000 1.252 48 T N -0.593 113.965 114.554 0.006 0.000 2.665 48 T HA -0.244 4.105 4.350 -0.002 0.000 0.268 48 T C 1.644 176.344 174.700 0.000 0.000 1.035 48 T CA 1.608 63.706 62.100 -0.003 0.000 1.151 48 T CB -0.438 68.442 68.868 0.020 0.000 0.862 48 T HN 0.198 nan 8.240 nan 0.000 0.438 49 E N 0.251 120.481 120.200 0.050 0.000 2.070 49 E HA -0.120 4.229 4.350 -0.002 0.000 0.197 49 E C 2.343 178.898 176.600 -0.075 0.000 1.004 49 E CA 1.546 57.999 56.400 0.089 0.000 0.805 49 E CB -0.330 29.549 29.700 0.298 0.000 0.744 49 E HN 0.508 nan 8.360 nan 0.000 0.451 50 L N 0.104 121.251 121.223 -0.127 0.000 2.131 50 L HA -0.115 4.224 4.340 -0.002 0.000 0.210 50 L C 2.511 179.276 176.870 -0.176 0.000 1.092 50 L CA 1.020 55.700 54.840 -0.266 0.000 0.759 50 L CB -0.515 41.403 42.059 -0.235 0.000 0.903 50 L HN 0.237 nan 8.230 nan 0.000 0.435 51 G N -0.526 108.189 108.800 -0.142 0.000 2.402 51 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.216 51 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.216 51 G C 1.090 175.966 174.900 -0.041 0.000 1.162 51 G CA 0.717 45.751 45.100 -0.111 0.000 0.777 51 G HN 0.265 nan 8.290 nan 0.000 0.539 52 D N 0.201 120.587 120.400 -0.023 0.000 2.116 52 D HA -0.115 4.524 4.640 -0.002 0.000 0.193 52 D C 2.764 179.121 176.300 0.096 0.000 0.998 52 D CA 0.840 54.872 54.000 0.053 0.000 0.836 52 D CB -0.454 40.348 40.800 0.003 0.000 0.951 52 D HN 0.183 nan 8.370 nan 0.000 0.449 53 V N 1.147 121.025 119.914 -0.059 0.000 2.255 53 V HA -0.276 3.842 4.120 -0.002 0.000 0.247 53 V C 2.511 178.695 176.094 0.150 0.000 1.051 53 V CA 1.957 64.217 62.300 -0.066 0.000 1.018 53 V CB -0.976 30.627 31.823 -0.367 0.000 0.641 53 V HN 0.227 nan 8.190 nan 0.000 0.445 54 A N 0.105 123.018 122.820 0.155 0.000 1.917 54 A HA -0.315 4.004 4.320 -0.002 0.000 0.219 54 A C 1.934 179.588 177.584 0.118 0.000 1.182 54 A CA 2.279 54.376 52.037 0.100 0.000 0.633 54 A CB -0.803 18.129 19.000 -0.113 0.000 0.819 54 A HN 0.586 nan 8.150 nan 0.000 0.448 55 D N -1.143 119.313 120.400 0.093 0.000 2.263 55 D HA -0.111 4.527 4.640 -0.002 0.000 0.208 55 D C 0.919 177.214 176.300 -0.009 0.000 0.971 55 D CA 1.354 55.375 54.000 0.034 0.000 0.867 55 D CB -0.309 40.496 40.800 0.008 0.000 0.929 55 D HN 0.719 nan 8.370 nan 0.000 0.492 56 H N -1.864 117.239 119.070 0.055 0.000 2.594 56 H HA 0.104 4.659 4.556 -0.002 0.000 0.279 56 H C 1.080 176.472 175.328 0.108 0.000 1.042 56 H CA -0.338 55.740 56.048 0.051 0.000 1.177 56 H CB 0.063 29.839 29.762 0.023 0.000 1.524 56 H HN 0.021 nan 8.280 nan 0.000 0.537 57 Y N 1.904 122.266 120.300 0.104 0.000 2.128 57 Y HA -0.257 4.291 4.550 -0.003 0.000 0.284 57 Y C 2.401 178.323 175.900 0.038 0.000 1.154 57 Y CA 2.053 60.203 58.100 0.084 0.000 1.149 57 Y CB -0.035 38.496 38.460 0.118 0.000 0.976 57 Y HN 0.283 nan 8.280 nan 0.000 0.505 58 E N -0.000 120.199 120.200 -0.002 0.000 2.070 58 E HA -0.323 4.026 4.350 -0.002 0.000 0.197 58 E C 2.251 178.784 176.600 -0.111 0.000 1.004 58 E CA 1.672 58.004 56.400 -0.113 0.000 0.805 58 E CB -0.299 29.368 29.700 -0.055 0.000 0.744 58 E HN 0.689 nan 8.360 nan 0.000 0.451 59 E N 0.099 120.271 120.200 -0.047 0.000 2.153 59 E HA -0.196 4.153 4.350 -0.002 0.000 0.194 59 E C 2.255 178.831 176.600 -0.041 0.000 0.988 59 E CA 0.794 57.175 56.400 -0.032 0.000 0.811 59 E CB 0.001 29.707 29.700 0.010 0.000 0.746 59 E HN 0.304 nan 8.360 nan 0.000 0.466 60 L N 0.476 121.677 121.223 -0.038 0.000 2.095 60 L HA -0.132 4.207 4.340 -0.002 0.000 0.204 60 L C 2.735 179.529 176.870 -0.126 0.000 1.080 60 L CA 0.652 55.463 54.840 -0.049 0.000 0.759 60 L CB -0.265 41.810 42.059 0.026 0.000 0.914 60 L HN 0.110 nan 8.230 nan 0.000 0.439 61 Q N 0.348 119.985 119.800 -0.271 0.000 2.226 61 Q HA -0.210 4.129 4.340 -0.002 0.000 0.204 61 Q C 2.098 178.006 176.000 -0.154 0.000 0.975 61 Q CA 1.314 56.935 55.803 -0.304 0.000 0.866 61 Q CB -0.046 28.394 28.738 -0.496 0.000 0.915 61 Q HN 0.499 nan 8.270 nan 0.000 0.440 62 K N 0.110 120.436 120.400 -0.123 0.000 2.155 62 K HA 0.001 4.319 4.320 -0.002 0.000 0.203 62 K C 1.963 178.530 176.600 -0.054 0.000 1.052 62 K CA 0.517 56.758 56.287 -0.076 0.000 0.948 62 K CB 0.088 32.549 32.500 -0.064 0.000 0.728 62 K HN 0.168 nan 8.250 nan 0.000 0.448 63 L N -0.022 121.163 121.223 -0.063 0.000 2.554 63 L HA 0.055 4.394 4.340 -0.002 0.000 0.226 63 L C 0.743 177.588 176.870 -0.041 0.000 1.137 63 L CA 0.280 55.080 54.840 -0.067 0.000 0.863 63 L CB -0.024 41.975 42.059 -0.101 0.000 0.985 63 L HN 0.389 nan 8.230 nan 0.000 0.451 64 G N 0.679 109.471 108.800 -0.013 0.000 2.248 64 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.263 64 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.263 64 G C -0.248 174.721 174.900 0.114 0.000 1.082 64 G CA -0.039 45.093 45.100 0.054 0.000 0.863 64 G HN 0.090 nan 8.290 nan 0.000 0.495 65 V N 0.674 120.623 119.914 0.059 0.000 2.417 65 V HA 0.502 4.621 4.120 -0.002 0.000 0.291 65 V C -0.264 175.883 176.094 0.087 0.000 1.024 65 V CA -1.091 61.279 62.300 0.116 0.000 0.861 65 V CB 1.874 33.736 31.823 0.065 0.000 0.985 65 V HN 0.307 nan 8.190 nan 0.000 0.436 66 D N 2.978 123.448 120.400 0.116 0.000 2.175 66 D HA 0.533 5.172 4.640 -0.002 0.000 0.248 66 D C -0.643 175.579 176.300 -0.130 0.000 1.047 66 D CA -0.122 53.875 54.000 -0.004 0.000 0.883 66 D CB 2.610 43.404 40.800 -0.011 0.000 1.180 66 D HN 0.245 nan 8.370 nan 0.000 0.438 67 V N 2.718 122.462 119.914 -0.283 0.000 2.495 67 V HA 0.321 4.439 4.120 -0.002 0.000 0.298 67 V C -1.102 174.577 176.094 -0.691 0.000 1.031 67 V CA -0.700 61.347 62.300 -0.421 0.000 0.871 67 V CB 1.051 32.561 31.823 -0.521 0.000 0.988 67 V HN 0.386 nan 8.190 nan 0.000 0.432 68 Y N 2.224 122.322 120.300 -0.337 0.000 2.326 68 Y HA 0.531 5.080 4.550 -0.001 0.000 0.329 68 Y C 0.544 176.337 175.900 -0.178 0.000 0.973 68 Y CA -0.748 57.205 58.100 -0.245 0.000 1.162 68 Y CB 2.011 40.224 38.460 -0.412 0.000 1.147 68 Y HN 0.653 nan 8.280 nan 0.000 0.456 69 S N 1.912 117.684 115.700 0.120 0.000 2.586 69 S HA 0.855 5.324 4.470 -0.002 0.000 0.274 69 S C -0.721 174.006 174.600 0.212 0.000 1.281 69 S CA -0.592 57.771 58.200 0.271 0.000 1.035 69 S CB 1.419 64.891 63.200 0.455 0.000 0.962 69 S HN 0.359 nan 8.310 nan 0.000 0.512 70 V N 2.034 121.960 119.914 0.019 0.000 2.686 70 V HA 0.813 4.932 4.120 -0.002 0.000 0.306 70 V C -0.154 175.725 176.094 -0.358 0.000 1.065 70 V CA -0.524 61.652 62.300 -0.207 0.000 0.894 70 V CB 1.424 32.778 31.823 -0.780 0.000 1.004 70 V HN 1.182 nan 8.190 nan 0.000 0.424 71 S N 1.415 116.973 115.700 -0.236 0.000 2.588 71 S HA 0.498 4.967 4.470 -0.002 0.000 0.275 71 S C 0.388 174.963 174.600 -0.041 0.000 1.130 71 S CA 0.127 58.108 58.200 -0.364 0.000 0.855 71 S CB 2.158 64.991 63.200 -0.611 0.000 1.116 71 S HN 1.062 nan 8.310 nan 0.000 0.472 72 T N -0.625 113.910 114.554 -0.032 0.000 3.434 72 T HA 0.242 4.591 4.350 -0.002 0.000 0.249 72 T C -0.143 174.554 174.700 -0.004 0.000 1.050 72 T CA -0.221 61.881 62.100 0.002 0.000 0.952 72 T CB -0.787 68.082 68.868 0.002 0.000 1.046 72 T HN 0.546 nan 8.240 nan 0.000 0.590 73 D N 3.000 123.412 120.400 0.021 0.000 2.283 73 D HA 0.248 4.887 4.640 -0.002 0.000 0.248 73 D C 0.662 176.877 176.300 -0.141 0.000 1.072 73 D CA -0.001 54.006 54.000 0.012 0.000 0.929 73 D CB 1.767 42.667 40.800 0.166 0.000 1.182 73 D HN 0.455 nan 8.370 nan 0.000 0.433 74 T N -1.236 113.225 114.554 -0.156 0.000 2.898 74 T HA 0.008 4.357 4.350 -0.002 0.000 0.301 74 T C 1.661 176.059 174.700 -0.504 0.000 1.049 74 T CA -0.420 61.508 62.100 -0.285 0.000 1.095 74 T CB 0.622 69.334 68.868 -0.260 0.000 0.976 74 T HN 0.435 nan 8.240 nan 0.000 0.539 75 H N 1.243 119.949 119.070 -0.607 0.000 2.489 75 H HA -0.088 4.466 4.556 -0.002 0.000 0.295 75 H C 1.534 176.714 175.328 -0.246 0.000 1.082 75 H CA 1.179 56.899 56.048 -0.547 0.000 1.295 75 H CB -0.807 28.595 29.762 -0.601 0.000 1.380 75 H HN 0.753 nan 8.280 nan 0.000 0.548 76 F N 2.278 121.784 119.950 -0.739 0.000 2.075 76 F HA -0.224 4.301 4.527 -0.002 0.000 0.297 76 F C 3.113 178.906 175.800 -0.011 0.000 1.113 76 F CA 1.591 59.427 58.000 -0.273 0.000 1.218 76 F CB -0.275 38.557 39.000 -0.280 0.000 0.984 76 F HN 0.325 nan 8.300 nan 0.000 0.472 77 T N -2.297 112.369 114.554 0.186 0.000 2.684 77 T HA -0.274 4.075 4.350 -0.002 0.000 0.267 77 T C 1.608 176.541 174.700 0.387 0.000 1.036 77 T CA 1.872 64.155 62.100 0.304 0.000 1.148 77 T CB -0.903 68.122 68.868 0.261 0.000 0.863 77 T HN 0.214 nan 8.240 nan 0.000 0.436 78 H N 1.513 120.686 119.070 0.171 0.000 2.390 78 H HA 0.057 4.612 4.556 -0.002 0.000 0.298 78 H C 2.332 177.608 175.328 -0.086 0.000 1.106 78 H CA 1.527 57.692 56.048 0.194 0.000 1.297 78 H CB -0.429 29.497 29.762 0.274 0.000 1.375 78 H HN 0.493 nan 8.280 nan 0.000 0.509 79 K N 0.342 120.618 120.400 -0.207 0.000 1.985 79 K HA -0.101 4.218 4.320 -0.002 0.000 0.210 79 K C 2.327 178.822 176.600 -0.175 0.000 1.047 79 K CA 1.227 57.044 56.287 -0.783 0.000 0.932 79 K CB -0.133 32.189 32.500 -0.295 0.000 0.716 79 K HN 0.241 nan 8.250 nan 0.000 0.439 80 A N 0.161 123.058 122.820 0.129 0.000 1.972 80 A HA -0.187 4.131 4.320 -0.002 0.000 0.219 80 A C 1.819 179.683 177.584 0.467 0.000 1.169 80 A CA 1.388 53.604 52.037 0.299 0.000 0.635 80 A CB -0.848 18.375 19.000 0.371 0.000 0.810 80 A HN 0.726 nan 8.150 nan 0.000 0.446 81 W N -0.340 121.005 121.300 0.075 0.000 2.476 81 W HA -0.047 4.612 4.660 -0.000 0.000 0.281 81 W C 2.008 178.425 176.519 -0.171 0.000 1.230 81 W CA 1.318 58.436 57.345 -0.377 0.000 1.287 81 W CB -0.436 28.532 29.460 -0.821 0.000 1.108 81 W HN 0.613 nan 8.180 nan 0.000 0.567 82 H N -0.154 118.850 119.070 -0.109 0.000 2.521 82 H HA -0.034 4.520 4.556 -0.003 0.000 0.286 82 H C 1.198 176.454 175.328 -0.120 0.000 1.034 82 H CA 1.675 57.605 56.048 -0.196 0.000 1.278 82 H CB -0.098 29.614 29.762 -0.084 0.000 1.386 82 H HN 0.183 nan 8.280 nan 0.000 0.567 83 S N -1.363 114.371 115.700 0.057 0.000 2.664 83 S HA 0.273 4.742 4.470 -0.002 0.000 0.245 83 S C 1.032 175.663 174.600 0.051 0.000 1.019 83 S CA -0.287 57.949 58.200 0.058 0.000 0.996 83 S CB 0.678 63.952 63.200 0.124 0.000 0.878 83 S HN 0.119 nan 8.310 nan 0.000 0.493 84 S N 0.971 116.689 115.700 0.031 0.000 3.148 84 S HA 0.348 4.816 4.470 -0.002 0.000 0.246 84 S C 0.631 175.227 174.600 -0.005 0.000 1.041 84 S CA -0.142 58.124 58.200 0.110 0.000 0.813 84 S CB 0.204 63.631 63.200 0.377 0.000 0.813 84 S HN 0.493 nan 8.310 nan 0.000 0.546 85 S N 1.575 117.174 115.700 -0.167 0.000 2.523 85 S HA 0.233 4.701 4.470 -0.002 0.000 0.275 85 S C 0.760 175.194 174.600 -0.277 0.000 1.281 85 S CA -0.305 57.755 58.200 -0.234 0.000 1.050 85 S CB 1.074 64.010 63.200 -0.441 0.000 0.937 85 S HN 0.418 nan 8.310 nan 0.000 0.492 86 E N 2.513 122.600 120.200 -0.188 0.000 2.274 86 E HA -0.079 4.269 4.350 -0.002 0.000 0.194 86 E C 1.293 177.750 176.600 -0.239 0.000 0.996 86 E CA 1.109 57.398 56.400 -0.185 0.000 0.840 86 E CB 0.084 29.715 29.700 -0.115 0.000 0.772 86 E HN 0.798 nan 8.360 nan 0.000 0.491 87 T N 1.266 115.662 114.554 -0.263 0.000 2.732 87 T HA -0.096 4.252 4.350 -0.002 0.000 0.261 87 T C 1.766 176.224 174.700 -0.404 0.000 1.040 87 T CA 0.733 62.665 62.100 -0.279 0.000 1.145 87 T CB -0.036 68.685 68.868 -0.245 0.000 0.866 87 T HN 0.130 nan 8.240 nan 0.000 0.427 88 I N 2.231 122.449 120.570 -0.587 0.000 2.315 88 I HA -0.164 4.005 4.170 -0.002 0.000 0.251 88 I C 2.906 178.568 176.117 -0.758 0.000 1.125 88 I CA 0.995 61.840 61.300 -0.758 0.000 1.392 88 I CB -1.743 35.559 38.000 -1.164 0.000 1.065 88 I HN 0.189 nan 8.210 nan 0.000 0.424 89 A N 1.085 123.478 122.820 -0.711 0.000 1.986 89 A HA -0.228 4.091 4.320 -0.002 0.000 0.220 89 A C 2.276 179.535 177.584 -0.542 0.000 1.171 89 A CA 1.555 53.112 52.037 -0.801 0.000 0.640 89 A CB -0.564 18.185 19.000 -0.418 0.000 0.811 89 A HN 0.436 nan 8.150 nan 0.000 0.451 90 K N -0.489 119.685 120.400 -0.377 0.000 2.362 90 K HA 0.060 4.379 4.320 -0.002 0.000 0.200 90 K C 0.024 176.465 176.600 -0.263 0.000 1.046 90 K CA 0.288 56.428 56.287 -0.246 0.000 0.952 90 K CB -0.267 32.111 32.500 -0.203 0.000 0.753 90 K HN 0.508 nan 8.250 nan 0.000 0.466 91 I N 2.611 122.959 120.570 -0.370 0.000 2.581 91 I HA -0.096 4.073 4.170 -0.002 0.000 0.285 91 I C 1.126 177.016 176.117 -0.378 0.000 1.129 91 I CA 0.346 61.300 61.300 -0.576 0.000 1.397 91 I CB 0.548 38.169 38.000 -0.631 0.000 1.399 91 I HN 0.028 nan 8.210 nan 0.000 0.537 92 K N 5.785 125.838 120.400 -0.577 0.000 2.360 92 K HA 0.093 4.412 4.320 -0.002 0.000 0.196 92 K C -0.058 176.304 176.600 -0.396 0.000 1.049 92 K CA 0.243 56.350 56.287 -0.300 0.000 1.049 92 K CB 0.138 32.646 32.500 0.014 0.000 0.881 92 K HN 0.540 nan 8.250 nan 0.000 0.542 93 Y N 0.479 120.394 120.300 -0.642 0.000 2.298 93 Y HA 0.595 5.146 4.550 0.000 0.000 0.329 93 Y C 0.432 176.179 175.900 -0.254 0.000 1.293 93 Y CA -2.145 55.611 58.100 -0.573 0.000 1.388 93 Y CB 0.073 38.025 38.460 -0.846 0.000 1.309 93 Y HN -0.083 nan 8.280 nan 0.000 0.544 94 A N 3.101 125.943 122.820 0.038 0.000 2.511 94 A HA 0.364 4.683 4.320 -0.002 0.000 0.242 94 A C -0.260 177.494 177.584 0.284 0.000 1.069 94 A CA -0.354 51.753 52.037 0.117 0.000 0.763 94 A CB -0.411 18.663 19.000 0.124 0.000 1.001 94 A HN 0.852 nan 8.150 nan 0.000 0.498 95 M N 3.636 123.456 119.600 0.367 0.000 2.131 95 M HA 0.302 4.781 4.480 -0.002 0.000 0.345 95 M C -0.731 175.941 176.300 0.620 0.000 1.060 95 M CA 0.114 55.714 55.300 0.500 0.000 1.011 95 M CB 0.464 33.379 32.600 0.526 0.000 1.328 95 M HN 0.585 nan 8.290 nan 0.000 0.396 96 I N 1.491 122.331 120.570 0.451 0.000 2.696 96 I HA 0.287 4.456 4.170 -0.002 0.000 0.284 96 I C 0.985 177.274 176.117 0.286 0.000 1.129 96 I CA -0.085 61.407 61.300 0.320 0.000 1.410 96 I CB 0.876 39.008 38.000 0.221 0.000 1.399 96 I HN 0.617 nan 8.210 nan 0.000 0.579 97 G N 2.541 111.376 108.800 0.059 0.000 2.415 97 G HA2 0.428 4.386 3.960 -0.002 0.000 0.327 97 G HA3 0.428 4.386 3.960 -0.002 0.000 0.327 97 G C -1.143 173.751 174.900 -0.010 0.000 1.182 97 G CA -0.127 44.917 45.100 -0.094 0.000 0.924 97 G HN 0.640 nan 8.290 nan 0.000 0.470 98 D N 2.067 122.469 120.400 0.002 0.000 2.772 98 D HA 0.293 4.932 4.640 -0.002 0.000 0.326 98 D C -1.231 175.076 176.300 0.011 0.000 1.207 98 D CA -1.531 52.484 54.000 0.025 0.000 0.777 98 D CB 1.477 42.316 40.800 0.066 0.000 1.169 98 D HN 0.174 nan 8.370 nan 0.000 0.506 99 P HA -0.088 nan 4.420 nan 0.000 0.226 99 P C 0.971 178.271 177.300 -0.001 0.000 1.153 99 P CA 0.927 64.021 63.100 -0.011 0.000 0.777 99 P CB 0.057 31.742 31.700 -0.025 0.000 0.794 100 T N -5.740 108.817 114.554 0.005 0.000 3.086 100 T HA 0.348 4.697 4.350 -0.002 0.000 0.250 100 T C 1.678 176.384 174.700 0.010 0.000 1.074 100 T CA 0.498 62.602 62.100 0.007 0.000 0.988 100 T CB -0.834 68.039 68.868 0.009 0.000 0.988 100 T HN 0.187 nan 8.240 nan 0.000 0.530 101 G N 1.310 110.121 108.800 0.018 0.000 2.205 101 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.269 101 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.269 101 G C 1.349 176.262 174.900 0.021 0.000 0.977 101 G CA 0.471 45.584 45.100 0.022 0.000 0.652 101 G HN 1.086 nan 8.290 nan 0.000 0.539 102 A N -0.370 122.461 122.820 0.019 0.000 1.917 102 A HA 0.108 4.427 4.320 -0.002 0.000 0.219 102 A C 2.389 179.979 177.584 0.009 0.000 1.182 102 A CA 2.388 54.432 52.037 0.011 0.000 0.633 102 A CB -0.302 18.711 19.000 0.022 0.000 0.819 102 A HN 1.317 nan 8.150 nan 0.000 0.448 103 L N -0.368 120.878 121.223 0.037 0.000 2.027 103 L HA -0.074 4.265 4.340 -0.002 0.000 0.206 103 L C 2.447 179.407 176.870 0.149 0.000 1.074 103 L CA 2.859 57.713 54.840 0.022 0.000 0.745 103 L CB -1.308 40.736 42.059 -0.024 0.000 0.898 103 L HN 0.373 nan 8.230 nan 0.000 0.433 104 T N 0.070 114.737 114.554 0.187 0.000 2.684 104 T HA -0.209 4.140 4.350 -0.002 0.000 0.267 104 T C 1.978 176.633 174.700 -0.076 0.000 1.036 104 T CA 1.813 63.957 62.100 0.074 0.000 1.148 104 T CB -0.257 68.647 68.868 0.061 0.000 0.863 104 T HN 0.367 nan 8.240 nan 0.000 0.436 105 R N 0.990 121.462 120.500 -0.047 0.000 2.115 105 R HA 0.012 4.351 4.340 -0.002 0.000 0.230 105 R C 2.279 178.506 176.300 -0.121 0.000 1.111 105 R CA 0.941 56.994 56.100 -0.078 0.000 0.976 105 R CB -0.334 29.932 30.300 -0.057 0.000 0.870 105 R HN 0.351 nan 8.270 nan 0.000 0.445 106 N N 0.444 119.055 118.700 -0.148 0.000 2.205 106 N HA -0.144 4.595 4.740 -0.002 0.000 0.186 106 N C 0.885 176.115 175.510 -0.468 0.000 1.015 106 N CA 1.256 54.126 53.050 -0.299 0.000 0.862 106 N CB -0.152 38.104 38.487 -0.384 0.000 0.986 106 N HN 0.153 nan 8.380 nan 0.000 0.429 107 F N 0.409 120.123 119.950 -0.393 0.000 2.660 107 F HA 0.114 4.640 4.527 -0.002 0.000 0.302 107 F C 0.398 176.000 175.800 -0.330 0.000 1.103 107 F CA -0.535 57.133 58.000 -0.553 0.000 1.340 107 F CB -0.177 38.210 39.000 -1.023 0.000 1.048 107 F HN -0.125 nan 8.300 nan 0.000 0.551 108 D N 1.557 121.893 120.400 -0.106 0.000 2.697 108 D HA -0.319 4.320 4.640 -0.002 0.000 0.235 108 D C 0.465 176.732 176.300 -0.055 0.000 1.167 108 D CA 0.754 54.715 54.000 -0.065 0.000 0.656 108 D CB -1.193 39.587 40.800 -0.033 0.000 1.025 108 D HN 0.490 nan 8.370 nan 0.000 0.419 109 N N -0.293 118.327 118.700 -0.133 0.000 2.305 109 N HA 0.071 4.809 4.740 -0.002 0.000 0.248 109 N C -0.222 175.181 175.510 -0.179 0.000 1.290 109 N CA -0.554 52.383 53.050 -0.189 0.000 0.873 109 N CB 0.145 38.380 38.487 -0.420 0.000 1.261 109 N HN 0.180 nan 8.380 nan 0.000 0.504 110 M N 1.697 121.227 119.600 -0.116 0.000 2.233 110 M HA 0.289 4.768 4.480 -0.002 0.000 0.355 110 M C -0.484 175.783 176.300 -0.056 0.000 1.191 110 M CA -0.091 55.163 55.300 -0.077 0.000 1.101 110 M CB 0.620 33.186 32.600 -0.057 0.000 1.592 110 M HN -0.108 nan 8.290 nan 0.000 0.461 111 R N 3.938 124.412 120.500 -0.045 0.000 2.408 111 R HA 0.140 4.479 4.340 -0.002 0.000 0.308 111 R C 0.538 176.822 176.300 -0.027 0.000 1.210 111 R CA -0.458 55.622 56.100 -0.033 0.000 1.115 111 R CB 0.155 30.438 30.300 -0.028 0.000 1.127 111 R HN 0.699 nan 8.270 nan 0.000 0.523 112 E N 1.953 122.136 120.200 -0.027 0.000 2.147 112 E HA -0.242 4.107 4.350 -0.002 0.000 0.199 112 E C 1.026 177.615 176.600 -0.018 0.000 1.005 112 E CA 1.587 57.974 56.400 -0.022 0.000 0.810 112 E CB 0.115 29.801 29.700 -0.022 0.000 0.736 112 E HN 0.658 nan 8.360 nan 0.000 0.460 113 D N -0.250 120.140 120.400 -0.017 0.000 2.347 113 D HA -0.111 4.528 4.640 -0.002 0.000 0.215 113 D C 1.117 177.408 176.300 -0.014 0.000 0.976 113 D CA 0.543 54.535 54.000 -0.014 0.000 0.884 113 D CB -0.077 40.715 40.800 -0.013 0.000 0.915 113 D HN 0.297 nan 8.370 nan 0.000 0.526 114 E N -0.247 119.943 120.200 -0.016 0.000 2.465 114 E HA 0.217 4.566 4.350 -0.002 0.000 0.209 114 E C 1.084 177.674 176.600 -0.016 0.000 0.951 114 E CA 0.287 56.677 56.400 -0.016 0.000 0.997 114 E CB 0.794 30.484 29.700 -0.017 0.000 1.025 114 E HN 0.324 nan 8.360 nan 0.000 0.500 115 G N 1.877 110.667 108.800 -0.017 0.000 2.160 115 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.251 115 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.251 115 G C -0.006 174.885 174.900 -0.015 0.000 1.008 115 G CA 0.516 45.607 45.100 -0.015 0.000 0.724 115 G HN 0.131 nan 8.290 nan 0.000 0.514 116 L N -0.794 120.418 121.223 -0.018 0.000 2.354 116 L HA 0.849 5.188 4.340 -0.002 0.000 0.264 116 L C 0.672 177.528 176.870 -0.022 0.000 1.008 116 L CA -0.888 53.940 54.840 -0.019 0.000 0.819 116 L CB 2.001 44.049 42.059 -0.020 0.000 1.339 116 L HN 0.243 nan 8.230 nan 0.000 0.420 117 A N 0.467 123.278 122.820 -0.015 0.000 2.304 117 A HA 0.382 4.701 4.320 -0.002 0.000 0.271 117 A C -0.536 177.030 177.584 -0.030 0.000 1.091 117 A CA -0.387 51.636 52.037 -0.022 0.000 0.812 117 A CB 0.266 19.316 19.000 0.083 0.000 1.056 117 A HN 0.705 nan 8.150 nan 0.000 0.489 118 D N -0.055 120.302 120.400 -0.072 0.000 2.348 118 D HA 0.231 4.870 4.640 -0.002 0.000 0.249 118 D C -0.047 176.224 176.300 -0.049 0.000 1.110 118 D CA -0.060 53.905 54.000 -0.058 0.000 0.967 118 D CB 0.629 41.381 40.800 -0.080 0.000 1.139 118 D HN 0.416 nan 8.370 nan 0.000 0.466 119 R N 0.545 121.015 120.500 -0.050 0.000 2.609 119 R HA 0.409 4.748 4.340 -0.002 0.000 0.271 119 R C -0.438 175.764 176.300 -0.164 0.000 1.403 119 R CA -0.137 55.913 56.100 -0.084 0.000 1.138 119 R CB 0.121 30.387 30.300 -0.057 0.000 1.142 119 R HN 0.208 nan 8.270 nan 0.000 0.559 120 A N 1.675 124.387 122.820 -0.179 0.000 2.414 120 A HA 0.567 4.886 4.320 -0.002 0.000 0.306 120 A C -0.523 176.900 177.584 -0.268 0.000 1.054 120 A CA -0.626 51.238 52.037 -0.288 0.000 0.724 120 A CB 1.929 20.736 19.000 -0.323 0.000 1.267 120 A HN 0.354 nan 8.150 nan 0.000 0.418 121 T N 2.143 116.451 114.554 -0.411 0.000 2.812 121 T HA 0.630 4.979 4.350 -0.002 0.000 0.282 121 T C -1.135 173.378 174.700 -0.311 0.000 0.990 121 T CA 0.117 62.101 62.100 -0.193 0.000 0.960 121 T CB 0.147 68.972 68.868 -0.071 0.000 0.948 121 T HN 0.347 nan 8.240 nan 0.000 0.438 122 F N 1.523 121.547 119.950 0.124 0.000 2.508 122 F HA 0.630 5.156 4.527 -0.002 0.000 0.325 122 F C -0.034 175.920 175.800 0.256 0.000 1.090 122 F CA -1.163 56.932 58.000 0.159 0.000 0.945 122 F CB 1.591 40.645 39.000 0.089 0.000 1.156 122 F HN 0.158 nan 8.300 nan 0.000 0.463 123 V N 4.094 124.265 119.914 0.429 0.000 2.334 123 V HA 0.439 4.558 4.120 -0.002 0.000 0.281 123 V C -0.648 175.711 176.094 0.442 0.000 1.016 123 V CA -0.749 61.797 62.300 0.410 0.000 0.832 123 V CB 1.454 33.471 31.823 0.324 0.000 0.999 123 V HN 0.531 nan 8.190 nan 0.000 0.439 124 V N 4.516 124.709 119.914 0.465 0.000 2.398 124 V HA 0.409 4.528 4.120 -0.002 0.000 0.286 124 V C 0.069 176.274 176.094 0.184 0.000 1.026 124 V CA -0.931 61.575 62.300 0.343 0.000 0.868 124 V CB 1.572 33.638 31.823 0.404 0.000 0.982 124 V HN 0.959 nan 8.190 nan 0.000 0.443 125 D N 5.685 126.029 120.400 -0.092 0.000 2.393 125 D HA 0.211 4.849 4.640 -0.002 0.000 0.246 125 D C -1.956 173.965 176.300 -0.632 0.000 1.275 125 D CA -2.026 51.483 54.000 -0.817 0.000 0.979 125 D CB 0.244 40.574 40.800 -0.783 0.000 1.101 125 D HN 0.212 nan 8.370 nan 0.000 0.505 126 P HA -0.118 nan 4.420 nan 0.000 0.218 126 P C 0.795 177.965 177.300 -0.216 0.000 1.148 126 P CA 1.539 64.380 63.100 -0.432 0.000 0.822 126 P CB 0.099 31.555 31.700 -0.406 0.000 0.784 127 Q N -1.806 117.869 119.800 -0.208 0.000 2.444 127 Q HA 0.273 4.612 4.340 -0.002 0.000 0.206 127 Q C 1.446 177.404 176.000 -0.070 0.000 0.948 127 Q CA 0.881 56.618 55.803 -0.110 0.000 0.946 127 Q CB -0.704 27.979 28.738 -0.092 0.000 1.027 127 Q HN 0.217 nan 8.270 nan 0.000 0.513 128 G N -0.350 108.412 108.800 -0.064 0.000 2.175 128 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.244 128 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.244 128 G C -0.125 174.778 174.900 0.004 0.000 0.982 128 G CA -0.274 44.825 45.100 -0.003 0.000 0.641 128 G HN 0.218 nan 8.290 nan 0.000 0.527 129 I N 1.820 122.382 120.570 -0.013 0.000 2.396 129 I HA 0.318 4.487 4.170 -0.002 0.000 0.289 129 I C 1.284 177.451 176.117 0.082 0.000 1.056 129 I CA -1.498 59.812 61.300 0.017 0.000 1.365 129 I CB 0.571 38.573 38.000 0.004 0.000 1.407 129 I HN 0.071 nan 8.210 nan 0.000 0.509 130 I N 6.979 127.621 120.570 0.119 0.000 2.587 130 I HA -0.053 4.115 4.170 -0.002 0.000 0.284 130 I C 1.352 177.589 176.117 0.201 0.000 1.134 130 I CA 0.303 61.733 61.300 0.218 0.000 1.410 130 I CB 0.438 38.588 38.000 0.250 0.000 1.392 130 I HN 0.557 nan 8.210 nan 0.000 0.545 131 Q N 5.395 125.340 119.800 0.241 0.000 2.280 131 Q HA 0.376 4.714 4.340 -0.002 0.000 0.228 131 Q C 0.001 176.118 176.000 0.195 0.000 0.857 131 Q CA 0.120 56.054 55.803 0.219 0.000 0.939 131 Q CB 1.406 30.315 28.738 0.286 0.000 1.114 131 Q HN 0.756 nan 8.270 nan 0.000 0.514 132 A N 0.919 123.863 122.820 0.206 0.000 2.488 132 A HA 0.729 5.048 4.320 -0.002 0.000 0.298 132 A C -1.140 176.500 177.584 0.094 0.000 1.044 132 A CA -0.540 51.578 52.037 0.135 0.000 0.693 132 A CB 1.290 20.364 19.000 0.123 0.000 1.272 132 A HN 0.122 nan 8.150 nan 0.000 0.402 133 I N 0.914 121.484 120.570 -0.000 0.000 2.647 133 I HA 0.591 4.760 4.170 -0.002 0.000 0.295 133 I C -0.522 175.482 176.117 -0.189 0.000 1.078 133 I CA -0.380 60.820 61.300 -0.168 0.000 1.048 133 I CB 2.439 40.377 38.000 -0.104 0.000 1.239 133 I HN 0.857 nan 8.210 nan 0.000 0.421 134 E N 5.343 125.353 120.200 -0.316 0.000 2.291 134 E HA 0.632 4.981 4.350 -0.002 0.000 0.276 134 E C -2.136 174.303 176.600 -0.268 0.000 0.896 134 E CA -0.505 55.766 56.400 -0.215 0.000 0.774 134 E CB 2.540 32.155 29.700 -0.142 0.000 1.227 134 E HN 0.380 nan 8.360 nan 0.000 0.413 135 V N 2.641 122.444 119.914 -0.185 0.000 2.760 135 V HA 0.645 4.764 4.120 -0.002 0.000 0.309 135 V C -0.236 175.797 176.094 -0.102 0.000 1.077 135 V CA -0.596 61.605 62.300 -0.165 0.000 0.910 135 V CB 1.827 33.562 31.823 -0.148 0.000 1.008 135 V HN 0.863 nan 8.190 nan 0.000 0.424 136 T N 0.534 115.037 114.554 -0.085 0.000 2.896 136 T HA 0.877 5.226 4.350 -0.002 0.000 0.297 136 T C -0.210 174.469 174.700 -0.035 0.000 1.108 136 T CA -0.348 61.722 62.100 -0.050 0.000 1.004 136 T CB 1.993 70.838 68.868 -0.037 0.000 1.159 136 T HN 1.214 nan 8.240 nan 0.000 0.499 137 A N 0.834 123.642 122.820 -0.020 0.000 2.332 137 A HA 0.575 4.894 4.320 -0.002 0.000 0.258 137 A C 0.361 177.946 177.584 0.002 0.000 1.087 137 A CA -0.467 51.564 52.037 -0.010 0.000 0.802 137 A CB -0.240 18.756 19.000 -0.006 0.000 1.042 137 A HN 0.963 nan 8.150 nan 0.000 0.489 138 E N -0.081 120.124 120.200 0.009 0.000 2.585 138 E HA 0.333 4.682 4.350 -0.002 0.000 0.252 138 E C 1.179 177.795 176.600 0.026 0.000 0.981 138 E CA 1.930 58.344 56.400 0.023 0.000 0.943 138 E CB -0.153 29.561 29.700 0.024 0.000 0.923 138 E HN 1.377 nan 8.360 nan 0.000 0.486 139 G N 3.967 112.788 108.800 0.035 0.000 2.339 139 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.209 139 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.209 139 G C 0.223 175.140 174.900 0.030 0.000 1.015 139 G CA -0.108 45.012 45.100 0.034 0.000 0.635 139 G HN 0.509 nan 8.290 nan 0.000 0.499 140 I N 2.996 123.579 120.570 0.022 0.000 2.312 140 I HA 0.514 4.683 4.170 -0.002 0.000 0.291 140 I C 1.304 177.435 176.117 0.023 0.000 1.031 140 I CA -0.114 61.197 61.300 0.017 0.000 1.293 140 I CB 1.231 39.234 38.000 0.005 0.000 1.403 140 I HN 0.224 nan 8.210 nan 0.000 0.484 141 G N 5.991 114.810 108.800 0.031 0.000 2.539 141 G HA2 0.421 4.380 3.960 -0.002 0.000 0.258 141 G HA3 0.421 4.380 3.960 -0.002 0.000 0.258 141 G C -0.249 174.676 174.900 0.042 0.000 1.202 141 G CA -0.639 44.489 45.100 0.047 0.000 0.851 141 G HN 0.579 nan 8.290 nan 0.000 0.556 142 R N 0.531 121.074 120.500 0.071 0.000 2.338 142 R HA 0.192 4.530 4.340 -0.002 0.000 0.317 142 R C -1.086 175.256 176.300 0.069 0.000 0.968 142 R CA -0.734 55.409 56.100 0.072 0.000 0.849 142 R CB 1.591 31.962 30.300 0.117 0.000 1.128 142 R HN 0.476 nan 8.270 nan 0.000 0.448 143 D N 2.419 122.837 120.400 0.029 0.000 2.336 143 D HA 0.122 4.761 4.640 -0.002 0.000 0.249 143 D C 0.915 177.187 176.300 -0.045 0.000 1.213 143 D CA -0.090 53.909 54.000 -0.002 0.000 0.870 143 D CB 1.465 42.260 40.800 -0.008 0.000 1.076 143 D HN 0.621 nan 8.370 nan 0.000 0.483 144 A N 3.086 125.843 122.820 -0.106 0.000 2.024 144 A HA -0.159 4.160 4.320 -0.002 0.000 0.220 144 A C 2.169 179.534 177.584 -0.366 0.000 1.164 144 A CA 1.438 53.320 52.037 -0.257 0.000 0.643 144 A CB -0.135 18.619 19.000 -0.410 0.000 0.806 144 A HN 0.548 nan 8.150 nan 0.000 0.451 145 S N -0.721 114.815 115.700 -0.274 0.000 2.406 145 S HA -0.103 4.366 4.470 -0.002 0.000 0.228 145 S C 1.651 176.202 174.600 -0.081 0.000 1.020 145 S CA 1.241 59.345 58.200 -0.160 0.000 0.965 145 S CB -0.269 62.914 63.200 -0.028 0.000 0.798 145 S HN 0.771 nan 8.310 nan 0.000 0.488 146 D N 1.022 121.385 120.400 -0.062 0.000 2.194 146 D HA -0.025 4.613 4.640 -0.002 0.000 0.204 146 D C 1.843 178.123 176.300 -0.033 0.000 0.964 146 D CA 0.333 54.312 54.000 -0.034 0.000 0.846 146 D CB -0.142 40.646 40.800 -0.020 0.000 0.962 146 D HN 0.178 nan 8.370 nan 0.000 0.490 147 L N 0.281 121.478 121.223 -0.044 0.000 2.017 147 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 147 L C 1.926 178.774 176.870 -0.036 0.000 1.073 147 L CA 1.545 56.371 54.840 -0.023 0.000 0.745 147 L CB -0.794 41.255 42.059 -0.016 0.000 0.894 147 L HN 0.141 nan 8.230 nan 0.000 0.432 148 L N 0.067 121.250 121.223 -0.067 0.000 1.989 148 L HA -0.235 4.104 4.340 -0.002 0.000 0.211 148 L C 2.819 179.661 176.870 -0.047 0.000 1.071 148 L CA 2.145 56.955 54.840 -0.051 0.000 0.749 148 L CB -1.269 40.772 42.059 -0.030 0.000 0.890 148 L HN 0.506 nan 8.230 nan 0.000 0.431 149 R N 0.461 120.937 120.500 -0.040 0.000 2.103 149 R HA -0.230 4.109 4.340 -0.002 0.000 0.242 149 R C 2.220 178.496 176.300 -0.039 0.000 1.142 149 R CA 1.900 57.977 56.100 -0.038 0.000 0.960 149 R CB -0.031 30.251 30.300 -0.030 0.000 0.858 149 R HN 0.334 nan 8.270 nan 0.000 0.439 150 K N -0.039 120.345 120.400 -0.027 0.000 2.103 150 K HA -0.036 4.283 4.320 -0.002 0.000 0.204 150 K C 2.126 178.705 176.600 -0.034 0.000 1.052 150 K CA 1.306 57.587 56.287 -0.011 0.000 0.945 150 K CB -0.052 32.456 32.500 0.014 0.000 0.722 150 K HN 0.232 nan 8.250 nan 0.000 0.443 151 I N 1.423 121.955 120.570 -0.065 0.000 2.226 151 I HA -0.294 3.874 4.170 -0.002 0.000 0.245 151 I C 2.098 178.065 176.117 -0.251 0.000 1.100 151 I CA 1.362 62.568 61.300 -0.157 0.000 1.374 151 I CB -0.102 37.815 38.000 -0.138 0.000 1.057 151 I HN 0.118 nan 8.210 nan 0.000 0.413 152 K N 0.847 121.152 120.400 -0.159 0.000 2.002 152 K HA -0.150 4.169 4.320 -0.002 0.000 0.209 152 K C 2.300 178.846 176.600 -0.089 0.000 1.048 152 K CA 1.582 57.785 56.287 -0.141 0.000 0.930 152 K CB -0.381 32.062 32.500 -0.096 0.000 0.714 152 K HN 0.279 nan 8.250 nan 0.000 0.438 153 A N 1.649 124.439 122.820 -0.049 0.000 1.948 153 A HA -0.220 4.099 4.320 -0.002 0.000 0.220 153 A C 2.370 179.994 177.584 0.066 0.000 1.177 153 A CA 2.104 54.152 52.037 0.019 0.000 0.636 153 A CB -0.819 18.189 19.000 0.014 0.000 0.815 153 A HN 0.388 nan 8.150 nan 0.000 0.449 154 A N -0.670 122.154 122.820 0.007 0.000 1.865 154 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 154 A C 2.138 179.789 177.584 0.112 0.000 1.191 154 A CA 1.787 53.874 52.037 0.083 0.000 0.623 154 A CB -0.697 18.341 19.000 0.064 0.000 0.826 154 A HN 0.666 nan 8.150 nan 0.000 0.444 155 Q N -2.061 117.637 119.800 -0.170 0.000 2.050 155 Q HA -0.221 4.118 4.340 -0.002 0.000 0.202 155 Q C 2.071 178.147 176.000 0.128 0.000 0.980 155 Q CA 1.841 57.610 55.803 -0.056 0.000 0.840 155 Q CB -0.432 28.108 28.738 -0.331 0.000 0.898 155 Q HN 0.808 nan 8.270 nan 0.000 0.424 156 Y N 1.077 121.363 120.300 -0.024 0.000 2.165 156 Y HA -0.269 4.280 4.550 -0.002 0.000 0.286 156 Y C 2.084 178.026 175.900 0.070 0.000 1.155 156 Y CA 1.331 59.406 58.100 -0.041 0.000 1.164 156 Y CB -0.269 38.101 38.460 -0.150 0.000 0.978 156 Y HN -0.142 nan 8.280 nan 0.000 0.513 157 V N 0.275 120.244 119.914 0.093 0.000 2.427 157 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 157 V C 2.654 178.800 176.094 0.088 0.000 1.051 157 V CA 1.657 63.997 62.300 0.067 0.000 1.048 157 V CB -1.503 30.405 31.823 0.142 0.000 0.666 157 V HN 0.572 nan 8.190 nan 0.000 0.456 158 A N -0.236 122.689 122.820 0.175 0.000 2.024 158 A HA -0.062 4.257 4.320 -0.002 0.000 0.220 158 A C 2.228 179.883 177.584 0.118 0.000 1.164 158 A CA 2.050 54.204 52.037 0.195 0.000 0.643 158 A CB -0.434 18.789 19.000 0.372 0.000 0.806 158 A HN 0.595 nan 8.150 nan 0.000 0.451 159 A N -1.988 120.902 122.820 0.116 0.000 2.169 159 A HA 0.269 4.588 4.320 -0.002 0.000 0.210 159 A C 0.649 178.155 177.584 -0.130 0.000 1.168 159 A CA 0.337 52.405 52.037 0.050 0.000 0.813 159 A CB -0.112 18.967 19.000 0.132 0.000 0.861 159 A HN 0.502 nan 8.150 nan 0.000 0.481 160 H N 0.012 118.908 119.070 -0.290 0.000 2.429 160 H HA 0.358 4.913 4.556 -0.002 0.000 0.237 160 H C -2.768 172.469 175.328 -0.152 0.000 1.378 160 H CA -2.635 53.236 56.048 -0.295 0.000 1.170 160 H CB -0.691 28.704 29.762 -0.612 0.000 1.671 160 H HN 0.193 nan 8.280 nan 0.000 0.541 161 P HA 0.141 nan 4.420 nan 0.000 0.261 161 P C 0.895 178.207 177.300 0.020 0.000 1.173 161 P CA 1.286 64.392 63.100 0.010 0.000 0.760 161 P CB 0.686 32.384 31.700 -0.004 0.000 0.783 162 G N 0.000 108.821 108.800 0.034 0.000 5.446 162 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 162 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 162 G CA 0.000 45.123 45.100 0.038 0.000 0.502 162 G HN 0.000 nan 8.290 nan 0.000 0.925