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 1qun_1_O DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPAGQKQVQL AVTNNDENST YLIQSWVENA DGVKDGRFIV DATA SEQUENCE TPPLFAMKGK KENTLRILDA TNNQLPQDRE SLFWMNVKAI PSMDKSKXXE DATA SEQUENCE NTLQLAIISR IKLYYRPAKL ALPPDQAAEK LRFRRSANSL TLINPTPYYL DATA SEQUENCE TVTELNAGTR VLENALVPPM GESAVKLXXX XXSNITYRTI NDYGALTPKM DATA SEQUENCE TGVME 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.753 174.900 -0.244 0.000 0.946 1 G CA 0.000 45.007 45.100 -0.155 0.000 0.502 2 V N -0.099 119.603 119.914 -0.353 0.000 2.539 2 V HA 0.931 5.050 4.120 -0.000 0.000 0.292 2 V C 0.194 176.213 176.094 -0.126 0.000 1.045 2 V CA -0.316 61.841 62.300 -0.239 0.000 0.945 2 V CB 1.220 32.886 31.823 -0.261 0.000 0.993 2 V HN 0.965 nan 8.190 nan 0.000 0.464 3 A N 4.717 127.493 122.820 -0.074 0.000 2.350 3 A HA 0.959 5.278 4.320 -0.000 0.000 0.318 3 A C -0.673 176.897 177.584 -0.024 0.000 1.132 3 A CA -0.963 51.049 52.037 -0.042 0.000 0.811 3 A CB 1.471 20.455 19.000 -0.028 0.000 1.313 3 A HN 0.982 nan 8.150 nan 0.000 0.454 4 L N -0.236 120.978 121.223 -0.016 0.000 2.279 4 L HA 0.517 4.857 4.340 -0.000 0.000 0.262 4 L C 1.784 178.653 176.870 -0.003 0.000 1.019 4 L CA -0.532 54.304 54.840 -0.006 0.000 0.823 4 L CB 1.712 43.766 42.059 -0.009 0.000 1.358 4 L HN 0.915 nan 8.230 nan 0.000 0.432 5 G N 0.358 109.158 108.800 0.000 0.000 2.513 5 G HA2 0.061 4.021 3.960 -0.000 0.000 0.219 5 G HA3 0.061 4.021 3.960 -0.000 0.000 0.219 5 G C 0.405 175.306 174.900 0.003 0.000 1.160 5 G CA 1.294 46.395 45.100 0.002 0.000 0.767 5 G HN 0.806 nan 8.290 nan 0.000 0.571 6 A N -2.462 120.356 122.820 -0.003 0.000 2.588 6 A HA 0.584 4.903 4.320 -0.000 0.000 0.309 6 A C 0.890 178.465 177.584 -0.015 0.000 1.173 6 A CA 0.723 52.759 52.037 -0.003 0.000 0.631 6 A CB -0.262 18.740 19.000 0.004 0.000 1.364 6 A HN 0.509 nan 8.150 nan 0.000 0.526 7 T N -0.709 113.833 114.554 -0.021 0.000 3.169 7 T HA 0.418 4.768 4.350 -0.000 0.000 0.250 7 T C 0.377 175.023 174.700 -0.090 0.000 1.111 7 T CA 0.628 62.707 62.100 -0.035 0.000 1.010 7 T CB -0.606 68.251 68.868 -0.019 0.000 0.984 7 T HN 1.273 nan 8.240 nan 0.000 0.537 8 R N -0.765 119.669 120.500 -0.111 0.000 2.825 8 R HA 0.447 4.787 4.340 -0.000 0.000 0.274 8 R C -2.380 173.833 176.300 -0.146 0.000 1.026 8 R CA -0.690 55.288 56.100 -0.203 0.000 0.867 8 R CB 0.340 30.425 30.300 -0.357 0.000 1.268 8 R HN 0.043 nan 8.270 nan 0.000 0.491 9 V N 2.090 121.912 119.914 -0.154 0.000 2.769 9 V HA 0.634 4.754 4.120 -0.000 0.000 0.312 9 V C 0.164 176.250 176.094 -0.014 0.000 1.058 9 V CA -1.027 61.248 62.300 -0.042 0.000 0.952 9 V CB 1.905 33.753 31.823 0.042 0.000 1.019 9 V HN 0.563 nan 8.190 nan 0.000 0.445 10 I N 2.358 122.963 120.570 0.059 0.000 2.569 10 I HA 0.401 4.571 4.170 -0.000 0.000 0.296 10 I C -1.244 174.967 176.117 0.156 0.000 1.028 10 I CA -0.606 60.761 61.300 0.112 0.000 1.082 10 I CB 1.770 39.784 38.000 0.023 0.000 1.264 10 I HN 0.730 nan 8.210 nan 0.000 0.429 11 Y N 6.157 126.487 120.300 0.051 0.000 2.662 11 Y HA 0.415 4.965 4.550 -0.000 0.000 0.358 11 Y C -2.445 173.386 175.900 -0.115 0.000 1.041 11 Y CA -2.088 56.002 58.100 -0.016 0.000 1.184 11 Y CB 1.243 39.739 38.460 0.060 0.000 1.114 11 Y HN 0.361 nan 8.280 nan 0.000 0.650 12 P HA 0.038 nan 4.420 nan 0.000 0.265 12 P C -0.366 176.775 177.300 -0.266 0.000 1.193 12 P CA 0.290 63.243 63.100 -0.245 0.000 0.765 12 P CB 0.726 32.308 31.700 -0.196 0.000 0.823 13 A N 3.642 126.353 122.820 -0.182 0.000 2.586 13 A HA 0.359 4.679 4.320 -0.000 0.000 0.231 13 A C 1.634 179.188 177.584 -0.051 0.000 1.055 13 A CA 0.890 52.894 52.037 -0.056 0.000 0.756 13 A CB -1.298 17.689 19.000 -0.022 0.000 0.988 13 A HN 0.905 nan 8.150 nan 0.000 0.509 14 G N 0.172 108.981 108.800 0.015 0.000 2.179 14 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.260 14 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.260 14 G C 0.250 175.121 174.900 -0.049 0.000 0.977 14 G CA 0.543 45.639 45.100 -0.007 0.000 0.641 14 G HN 0.921 nan 8.290 nan 0.000 0.533 15 Q N -0.278 119.444 119.800 -0.130 0.000 2.230 15 Q HA 0.409 4.749 4.340 -0.000 0.000 0.248 15 Q C 1.187 177.157 176.000 -0.051 0.000 0.915 15 Q CA -0.481 55.219 55.803 -0.170 0.000 0.900 15 Q CB 1.437 29.941 28.738 -0.390 0.000 1.229 15 Q HN 0.296 nan 8.270 nan 0.000 0.439 16 K N 0.894 121.276 120.400 -0.030 0.000 2.031 16 K HA -0.118 4.201 4.320 -0.000 0.000 0.205 16 K C 0.003 176.636 176.600 0.055 0.000 1.049 16 K CA 1.218 57.516 56.287 0.018 0.000 0.939 16 K CB 0.443 32.942 32.500 -0.002 0.000 0.717 16 K HN 0.619 nan 8.250 nan 0.000 0.438 17 Q N -0.080 119.733 119.800 0.022 0.000 2.643 17 Q HA 0.226 4.566 4.340 -0.000 0.000 0.225 17 Q C -0.962 175.046 176.000 0.014 0.000 0.786 17 Q CA -0.595 55.239 55.803 0.052 0.000 0.953 17 Q CB 0.950 29.695 28.738 0.012 0.000 1.517 17 Q HN -0.194 nan 8.270 nan 0.000 0.457 18 V N 1.889 121.833 119.914 0.050 0.000 3.441 18 V HA 0.264 4.383 4.120 -0.000 0.000 0.300 18 V C 0.360 176.464 176.094 0.015 0.000 1.091 18 V CA 0.002 62.299 62.300 -0.005 0.000 1.099 18 V CB 1.081 32.907 31.823 0.005 0.000 1.138 18 V HN 0.914 nan 8.190 nan 0.000 0.471 19 Q N 1.328 121.127 119.800 -0.003 0.000 2.501 19 Q HA 0.808 5.147 4.340 -0.000 0.000 0.288 19 Q C -1.861 174.135 176.000 -0.006 0.000 1.051 19 Q CA -0.873 54.924 55.803 -0.010 0.000 0.788 19 Q CB 2.571 31.294 28.738 -0.026 0.000 1.469 19 Q HN 0.654 nan 8.270 nan 0.000 0.416 20 L N 0.448 121.664 121.223 -0.011 0.000 2.466 20 L HA 0.865 5.205 4.340 -0.000 0.000 0.258 20 L C -1.690 175.175 176.870 -0.009 0.000 0.973 20 L CA -0.355 54.482 54.840 -0.006 0.000 0.826 20 L CB 2.284 44.343 42.059 -0.000 0.000 1.372 20 L HN 0.885 nan 8.230 nan 0.000 0.409 21 A N 3.410 126.229 122.820 -0.002 0.000 2.354 21 A HA 0.680 5.000 4.320 -0.000 0.000 0.269 21 A C -0.821 176.773 177.584 0.016 0.000 1.109 21 A CA -0.366 51.673 52.037 0.003 0.000 0.800 21 A CB 0.962 19.964 19.000 0.003 0.000 1.045 21 A HN 0.642 nan 8.150 nan 0.000 0.489 22 V N 2.814 122.750 119.914 0.036 0.000 2.357 22 V HA 0.393 4.513 4.120 -0.000 0.000 0.281 22 V C 0.239 176.369 176.094 0.061 0.000 1.015 22 V CA 0.012 62.351 62.300 0.064 0.000 0.827 22 V CB 1.458 33.369 31.823 0.148 0.000 1.018 22 V HN 1.030 nan 8.190 nan 0.000 0.432 23 T N 2.812 117.381 114.554 0.025 0.000 2.801 23 T HA 0.281 4.631 4.350 -0.000 0.000 0.306 23 T C 0.010 174.707 174.700 -0.005 0.000 1.020 23 T CA -0.597 61.515 62.100 0.020 0.000 0.948 23 T CB 0.512 69.388 68.868 0.014 0.000 0.962 23 T HN 0.475 nan 8.240 nan 0.000 0.465 24 N N 4.217 122.919 118.700 0.003 0.000 2.406 24 N HA 0.107 4.847 4.740 -0.000 0.000 0.269 24 N C 0.528 176.047 175.510 0.015 0.000 1.210 24 N CA -0.204 52.831 53.050 -0.025 0.000 0.966 24 N CB 0.115 38.618 38.487 0.028 0.000 1.293 24 N HN 0.648 nan 8.380 nan 0.000 0.491 25 N N 1.472 120.172 118.700 -0.001 0.000 2.512 25 N HA -0.051 4.689 4.740 -0.000 0.000 0.183 25 N C -0.183 175.357 175.510 0.049 0.000 1.073 25 N CA 0.357 53.419 53.050 0.021 0.000 0.911 25 N CB 0.027 38.518 38.487 0.007 0.000 0.964 25 N HN 0.559 nan 8.380 nan 0.000 0.447 26 D N -0.005 120.449 120.400 0.090 0.000 2.349 26 D HA -0.006 4.634 4.640 -0.000 0.000 0.239 26 D C 1.319 177.674 176.300 0.091 0.000 1.315 26 D CA 0.253 54.328 54.000 0.125 0.000 0.937 26 D CB 0.581 41.530 40.800 0.249 0.000 1.133 26 D HN -0.070 nan 8.370 nan 0.000 0.489 27 E N -0.528 119.711 120.200 0.066 0.000 2.065 27 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 27 E C -0.036 176.587 176.600 0.039 0.000 0.960 27 E CA 0.447 56.874 56.400 0.044 0.000 0.824 27 E CB 0.061 29.780 29.700 0.031 0.000 0.793 27 E HN 0.553 nan 8.360 nan 0.000 0.459 28 N N 0.210 118.927 118.700 0.029 0.000 2.446 28 N HA 0.327 5.067 4.740 -0.000 0.000 0.265 28 N C -1.438 174.060 175.510 -0.020 0.000 0.975 28 N CA -0.281 52.772 53.050 0.004 0.000 0.928 28 N CB 1.472 39.955 38.487 -0.006 0.000 1.160 28 N HN -0.008 nan 8.380 nan 0.000 0.495 29 S N 0.865 116.537 115.700 -0.047 0.000 2.639 29 S HA 0.106 4.575 4.470 -0.000 0.000 0.319 29 S C -1.115 173.389 174.600 -0.161 0.000 0.991 29 S CA -0.908 57.198 58.200 -0.155 0.000 0.858 29 S CB 0.805 64.018 63.200 0.021 0.000 1.068 29 S HN 0.442 nan 8.310 nan 0.000 0.458 30 T N 3.516 117.910 114.554 -0.266 0.000 3.336 30 T HA 0.361 4.711 4.350 -0.000 0.000 0.384 30 T C -0.859 173.733 174.700 -0.181 0.000 1.704 30 T CA -0.127 61.881 62.100 -0.153 0.000 1.334 30 T CB -0.664 68.138 68.868 -0.110 0.000 1.131 30 T HN 0.552 nan 8.240 nan 0.000 0.684 31 Y N 1.417 121.685 120.300 -0.054 0.000 2.309 31 Y HA 0.274 4.824 4.550 -0.000 0.000 0.327 31 Y C 0.958 176.783 175.900 -0.125 0.000 1.172 31 Y CA -1.055 56.998 58.100 -0.079 0.000 1.280 31 Y CB 0.834 39.245 38.460 -0.081 0.000 1.234 31 Y HN 0.309 nan 8.280 nan 0.000 0.512 32 L N 5.624 126.871 121.223 0.040 0.000 2.928 32 L HA 0.202 4.542 4.340 -0.000 0.000 0.236 32 L C -0.440 176.347 176.870 -0.139 0.000 1.290 32 L CA -0.246 54.563 54.840 -0.052 0.000 1.099 32 L CB -0.860 41.189 42.059 -0.016 0.000 1.437 32 L HN 0.628 nan 8.230 nan 0.000 0.493 33 I N 1.133 121.533 120.570 -0.284 0.000 3.435 33 I HA -0.249 3.921 4.170 -0.000 0.000 0.354 33 I C 0.586 176.508 176.117 -0.326 0.000 1.211 33 I CA 1.205 62.233 61.300 -0.453 0.000 1.512 33 I CB -0.650 36.811 38.000 -0.898 0.000 1.295 33 I HN 0.534 nan 8.210 nan 0.000 0.472 34 Q N 4.865 124.667 119.800 0.004 0.000 2.353 34 Q HA 0.566 4.906 4.340 -0.000 0.000 0.268 34 Q C -1.092 175.098 176.000 0.317 0.000 1.045 34 Q CA -0.418 55.512 55.803 0.211 0.000 0.811 34 Q CB 2.300 31.186 28.738 0.246 0.000 1.305 34 Q HN 0.779 nan 8.270 nan 0.000 0.447 35 S N 1.881 117.811 115.700 0.384 0.000 2.704 35 S HA 0.875 5.345 4.470 -0.000 0.000 0.296 35 S C -1.831 173.045 174.600 0.461 0.000 1.138 35 S CA -0.483 57.887 58.200 0.285 0.000 0.875 35 S CB 1.412 64.739 63.200 0.211 0.000 1.151 35 S HN 0.676 nan 8.310 nan 0.000 0.500 36 W N -0.707 120.658 121.300 0.107 0.000 3.384 36 W HA 0.547 5.207 4.660 -0.000 0.000 0.309 36 W C -2.739 173.850 176.519 0.116 0.000 1.107 36 W CA -0.895 56.510 57.345 0.099 0.000 1.088 36 W CB -0.434 29.075 29.460 0.081 0.000 1.382 36 W HN 0.459 nan 8.180 nan 0.000 0.564 37 V N 2.917 123.011 119.914 0.301 0.000 2.850 37 V HA 0.722 4.842 4.120 -0.000 0.000 0.315 37 V C -0.153 176.165 176.094 0.374 0.000 1.064 37 V CA -0.715 61.723 62.300 0.229 0.000 0.979 37 V CB 1.703 33.639 31.823 0.188 0.000 1.039 37 V HN 0.567 nan 8.190 nan 0.000 0.452 38 E N 1.591 121.996 120.200 0.341 0.000 2.331 38 E HA 0.435 4.785 4.350 -0.000 0.000 0.275 38 E C -1.084 175.649 176.600 0.221 0.000 0.895 38 E CA -0.963 55.625 56.400 0.313 0.000 0.753 38 E CB 1.793 31.678 29.700 0.309 0.000 1.216 38 E HN 0.692 nan 8.360 nan 0.000 0.434 39 N N 1.416 120.132 118.700 0.025 0.000 2.240 39 N HA -0.022 4.718 4.740 -0.000 0.000 0.250 39 N C 0.958 176.279 175.510 -0.314 0.000 1.316 39 N CA 0.338 53.065 53.050 -0.539 0.000 0.894 39 N CB -0.005 38.226 38.487 -0.427 0.000 1.101 39 N HN 0.628 nan 8.380 nan 0.000 0.491 40 A N -1.607 120.959 122.820 -0.425 0.000 2.272 40 A HA -0.111 4.209 4.320 -0.000 0.000 0.213 40 A C 0.185 177.759 177.584 -0.016 0.000 1.183 40 A CA 1.279 53.242 52.037 -0.122 0.000 0.719 40 A CB -0.659 18.261 19.000 -0.134 0.000 0.771 40 A HN 0.694 nan 8.150 nan 0.000 0.484 41 D N -0.947 119.428 120.400 -0.041 0.000 2.571 41 D HA 0.280 4.919 4.640 -0.000 0.000 0.239 41 D C 0.848 177.133 176.300 -0.026 0.000 1.267 41 D CA 0.431 54.414 54.000 -0.027 0.000 0.823 41 D CB -0.351 40.433 40.800 -0.028 0.000 1.056 41 D HN 0.424 nan 8.370 nan 0.000 0.494 42 G N 1.906 110.702 108.800 -0.006 0.000 2.386 42 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.295 42 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.295 42 G C 0.225 175.154 174.900 0.049 0.000 0.979 42 G CA 0.657 45.769 45.100 0.019 0.000 1.193 42 G HN 0.527 nan 8.290 nan 0.000 0.508 43 V N -1.451 118.495 119.914 0.054 0.000 2.459 43 V HA 0.683 4.803 4.120 -0.000 0.000 0.295 43 V C 0.629 176.783 176.094 0.099 0.000 1.029 43 V CA -1.513 60.818 62.300 0.051 0.000 0.874 43 V CB 1.328 33.162 31.823 0.018 0.000 0.985 43 V HN 0.337 nan 8.190 nan 0.000 0.438 44 K N 4.969 125.422 120.400 0.088 0.000 2.046 44 K HA 0.077 4.397 4.320 -0.000 0.000 0.248 44 K C -0.115 176.540 176.600 0.092 0.000 1.123 44 K CA 0.193 56.542 56.287 0.103 0.000 1.145 44 K CB -0.304 32.188 32.500 -0.013 0.000 1.028 44 K HN 0.804 nan 8.250 nan 0.000 0.354 45 D N 0.829 121.311 120.400 0.137 0.000 2.387 45 D HA 0.149 4.789 4.640 -0.000 0.000 0.251 45 D C 0.915 177.284 176.300 0.114 0.000 1.141 45 D CA -0.207 53.870 54.000 0.129 0.000 0.987 45 D CB 1.546 42.472 40.800 0.211 0.000 1.116 45 D HN 0.456 nan 8.370 nan 0.000 0.491 46 G N 1.073 109.924 108.800 0.084 0.000 2.796 46 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.210 46 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.210 46 G C 1.515 176.443 174.900 0.046 0.000 1.146 46 G CA 0.044 45.182 45.100 0.063 0.000 0.779 46 G HN 0.401 nan 8.290 nan 0.000 0.535 47 R N 0.017 120.525 120.500 0.012 0.000 2.196 47 R HA -0.124 4.216 4.340 -0.000 0.000 0.244 47 R C 0.256 176.600 176.300 0.072 0.000 1.121 47 R CA 1.398 57.446 56.100 -0.088 0.000 0.930 47 R CB -0.420 29.641 30.300 -0.398 0.000 0.890 47 R HN 0.392 nan 8.270 nan 0.000 0.435 48 F N -0.673 119.105 119.950 -0.287 0.000 2.469 48 F HA 0.388 4.915 4.527 -0.000 0.000 0.332 48 F C -0.219 175.513 175.800 -0.113 0.000 1.103 48 F CA -1.530 56.306 58.000 -0.273 0.000 0.979 48 F CB 1.462 40.236 39.000 -0.376 0.000 1.137 48 F HN -0.108 nan 8.300 nan 0.000 0.463 49 I N 2.991 123.603 120.570 0.071 0.000 2.412 49 I HA 0.347 4.517 4.170 -0.000 0.000 0.296 49 I C -0.510 175.641 176.117 0.056 0.000 0.987 49 I CA -0.606 60.737 61.300 0.071 0.000 1.180 49 I CB 1.886 39.915 38.000 0.048 0.000 1.340 49 I HN 0.179 nan 8.210 nan 0.000 0.455 50 V N 5.270 125.236 119.914 0.087 0.000 2.435 50 V HA 0.655 4.774 4.120 -0.000 0.000 0.290 50 V C -0.213 175.917 176.094 0.060 0.000 1.030 50 V CA -0.229 62.115 62.300 0.073 0.000 0.881 50 V CB 1.879 33.765 31.823 0.107 0.000 0.983 50 V HN 0.804 nan 8.190 nan 0.000 0.445 51 T N 6.631 121.192 114.554 0.012 0.000 2.933 51 T HA 0.443 4.793 4.350 -0.000 0.000 0.305 51 T C -2.932 171.705 174.700 -0.104 0.000 1.092 51 T CA -0.904 61.185 62.100 -0.019 0.000 1.008 51 T CB 2.492 71.350 68.868 -0.015 0.000 1.102 51 T HN 0.493 nan 8.240 nan 0.000 0.469 52 P HA 0.227 nan 4.420 nan 0.000 0.276 52 P C -2.109 175.213 177.300 0.037 0.000 1.230 52 P CA -1.332 61.717 63.100 -0.085 0.000 0.776 52 P CB 1.053 32.670 31.700 -0.139 0.000 0.888 53 P HA -0.002 nan 4.420 nan 0.000 0.217 53 P C 0.265 177.751 177.300 0.310 0.000 1.154 53 P CA 1.057 64.283 63.100 0.209 0.000 0.841 53 P CB 0.414 32.203 31.700 0.148 0.000 0.788 54 L N -0.218 121.186 121.223 0.303 0.000 2.404 54 L HA 0.402 4.742 4.340 -0.000 0.000 0.272 54 L C -0.057 177.020 176.870 0.345 0.000 0.980 54 L CA -1.095 53.907 54.840 0.271 0.000 0.836 54 L CB 1.063 43.206 42.059 0.141 0.000 1.238 54 L HN -0.087 nan 8.230 nan 0.000 0.408 55 F N 2.709 122.696 119.950 0.062 0.000 3.162 55 F HA 1.015 5.542 4.527 -0.000 0.000 0.171 55 F C -0.274 175.560 175.800 0.057 0.000 1.616 55 F CA -0.528 57.503 58.000 0.052 0.000 0.939 55 F CB 0.614 39.642 39.000 0.047 0.000 1.924 55 F HN 0.453 nan 8.300 nan 0.000 0.267 56 A N 0.975 123.838 122.820 0.072 0.000 2.530 56 A HA 0.642 4.962 4.320 -0.000 0.000 0.297 56 A C -1.575 176.061 177.584 0.086 0.000 1.059 56 A CA -0.645 51.401 52.037 0.015 0.000 0.782 56 A CB 1.163 20.216 19.000 0.090 0.000 1.301 56 A HN 0.550 nan 8.150 nan 0.000 0.394 57 M N 3.845 123.462 119.600 0.028 0.000 2.007 57 M HA 0.324 4.804 4.480 -0.000 0.000 0.285 57 M C 0.112 176.481 176.300 0.116 0.000 0.893 57 M CA -0.388 54.968 55.300 0.094 0.000 0.925 57 M CB 1.180 33.834 32.600 0.089 0.000 1.568 57 M HN 0.760 nan 8.290 nan 0.000 0.414 58 K N 0.880 121.332 120.400 0.087 0.000 2.128 58 K HA 0.229 4.548 4.320 -0.000 0.000 0.202 58 K C 1.248 177.890 176.600 0.070 0.000 1.050 58 K CA 0.900 57.224 56.287 0.062 0.000 0.966 58 K CB 0.724 33.248 32.500 0.041 0.000 0.759 58 K HN 0.788 nan 8.250 nan 0.000 0.454 59 G N 0.735 109.579 108.800 0.073 0.000 3.234 59 G HA2 0.148 4.108 3.960 -0.000 0.000 0.159 59 G HA3 0.148 4.108 3.960 -0.000 0.000 0.159 59 G C -0.639 174.303 174.900 0.070 0.000 1.175 59 G CA -0.342 44.796 45.100 0.064 0.000 0.900 59 G HN 0.011 nan 8.290 nan 0.000 0.621 60 K N 0.876 121.308 120.400 0.053 0.000 2.994 60 K HA 0.192 4.511 4.320 -0.000 0.000 0.231 60 K C 0.937 177.561 176.600 0.041 0.000 1.174 60 K CA -0.266 56.049 56.287 0.046 0.000 1.221 60 K CB -0.401 32.121 32.500 0.038 0.000 1.166 60 K HN 0.468 nan 8.250 nan 0.000 0.453 61 K N 0.017 120.447 120.400 0.049 0.000 2.863 61 K HA 0.108 4.428 4.320 -0.000 0.000 0.304 61 K C -0.461 176.167 176.600 0.047 0.000 1.015 61 K CA -0.535 55.780 56.287 0.047 0.000 1.093 61 K CB 0.335 32.869 32.500 0.056 0.000 1.345 61 K HN 0.127 nan 8.250 nan 0.000 0.500 62 E N 0.417 120.648 120.200 0.052 0.000 2.721 62 E HA 0.125 4.475 4.350 -0.000 0.000 0.392 62 E C -1.515 175.115 176.600 0.050 0.000 1.068 62 E CA -0.173 56.256 56.400 0.048 0.000 0.744 62 E CB 0.068 29.785 29.700 0.029 0.000 1.593 62 E HN 0.654 nan 8.360 nan 0.000 0.382 63 N N 0.670 119.420 118.700 0.084 0.000 2.263 63 N HA 0.194 4.934 4.740 -0.000 0.000 0.239 63 N C -0.329 175.180 175.510 -0.002 0.000 1.317 63 N CA 0.876 53.961 53.050 0.058 0.000 0.909 63 N CB 0.738 39.302 38.487 0.129 0.000 1.171 63 N HN 0.455 nan 8.380 nan 0.000 0.492 64 T N -0.930 113.573 114.554 -0.084 0.000 2.812 64 T HA 0.471 4.821 4.350 -0.000 0.000 0.282 64 T C -0.626 173.957 174.700 -0.196 0.000 0.990 64 T CA -0.826 61.213 62.100 -0.102 0.000 0.960 64 T CB 0.486 69.309 68.868 -0.076 0.000 0.948 64 T HN 0.178 nan 8.240 nan 0.000 0.438 65 L N 3.696 124.837 121.223 -0.135 0.000 2.317 65 L HA 0.688 5.028 4.340 -0.000 0.000 0.281 65 L C 0.043 176.864 176.870 -0.081 0.000 1.024 65 L CA -1.073 53.679 54.840 -0.147 0.000 0.810 65 L CB 1.440 43.456 42.059 -0.071 0.000 1.240 65 L HN 0.662 nan 8.230 nan 0.000 0.427 66 R N 4.839 125.295 120.500 -0.072 0.000 2.628 66 R HA 0.559 4.899 4.340 -0.000 0.000 0.288 66 R C -1.240 175.051 176.300 -0.015 0.000 0.980 66 R CA -0.720 55.359 56.100 -0.035 0.000 0.891 66 R CB 2.121 32.398 30.300 -0.038 0.000 1.188 66 R HN 0.493 nan 8.270 nan 0.000 0.450 67 I N 3.843 124.415 120.570 0.004 0.000 2.359 67 I HA 0.193 4.362 4.170 -0.000 0.000 0.284 67 I C 1.126 177.204 176.117 -0.066 0.000 1.018 67 I CA -0.376 60.911 61.300 -0.021 0.000 1.173 67 I CB 1.153 39.142 38.000 -0.018 0.000 1.326 67 I HN 0.390 nan 8.210 nan 0.000 0.462 68 L N 4.006 125.178 121.223 -0.085 0.000 2.362 68 L HA 0.221 4.561 4.340 -0.000 0.000 0.200 68 L C 0.094 176.802 176.870 -0.270 0.000 1.229 68 L CA 1.004 55.792 54.840 -0.087 0.000 2.770 68 L CB 0.138 42.175 42.059 -0.037 0.000 2.643 68 L HN 0.682 nan 8.230 nan 0.000 1.032 69 D N -3.217 117.054 120.400 -0.215 0.000 3.088 69 D HA 0.394 5.034 4.640 -0.000 0.000 0.275 69 D C -1.266 174.993 176.300 -0.069 0.000 1.045 69 D CA 0.184 54.016 54.000 -0.281 0.000 0.729 69 D CB 0.609 41.281 40.800 -0.213 0.000 1.808 69 D HN 0.595 nan 8.370 nan 0.000 0.467 70 A N 1.093 123.899 122.820 -0.023 0.000 2.268 70 A HA 0.401 4.721 4.320 -0.000 0.000 0.224 70 A C -0.291 177.292 177.584 -0.001 0.000 2.862 70 A CA 0.364 52.403 52.037 0.002 0.000 1.769 70 A CB -1.042 17.963 19.000 0.008 0.000 0.244 70 A HN 0.811 nan 8.150 nan 0.000 0.706 71 T N -1.744 112.796 114.554 -0.024 0.000 2.930 71 T HA 0.514 4.864 4.350 -0.000 0.000 0.290 71 T C -0.027 174.671 174.700 -0.002 0.000 1.052 71 T CA -0.883 61.209 62.100 -0.013 0.000 1.017 71 T CB 1.035 69.868 68.868 -0.058 0.000 1.137 71 T HN 0.294 nan 8.240 nan 0.000 0.511 72 N N 2.842 121.548 118.700 0.010 0.000 2.256 72 N HA -0.091 4.649 4.740 -0.000 0.000 0.277 72 N C 0.278 175.797 175.510 0.014 0.000 1.362 72 N CA 0.091 53.151 53.050 0.017 0.000 0.861 72 N CB 0.136 38.633 38.487 0.017 0.000 1.136 72 N HN 0.625 nan 8.380 nan 0.000 0.492 73 N N 3.020 121.736 118.700 0.026 0.000 2.417 73 N HA -0.089 4.650 4.740 -0.000 0.000 0.272 73 N C -0.355 175.168 175.510 0.021 0.000 1.304 73 N CA 0.203 53.266 53.050 0.022 0.000 0.906 73 N CB 0.503 39.031 38.487 0.067 0.000 1.135 73 N HN 0.608 nan 8.380 nan 0.000 0.483 74 Q N 1.653 121.455 119.800 0.005 0.000 2.112 74 Q HA 0.319 4.659 4.340 -0.000 0.000 0.222 74 Q C -0.700 175.304 176.000 0.007 0.000 0.798 74 Q CA -0.139 55.670 55.803 0.010 0.000 1.060 74 Q CB 0.817 29.561 28.738 0.009 0.000 1.184 74 Q HN 0.595 nan 8.270 nan 0.000 0.475 75 L N 1.062 122.278 121.223 -0.011 0.000 2.330 75 L HA 0.524 4.863 4.340 -0.000 0.000 0.271 75 L C -2.136 174.788 176.870 0.091 0.000 1.013 75 L CA -2.409 52.428 54.840 -0.004 0.000 0.816 75 L CB 0.858 42.814 42.059 -0.173 0.000 1.287 75 L HN -0.148 nan 8.230 nan 0.000 0.435 76 P HA -0.113 nan 4.420 nan 0.000 0.252 76 P C -0.091 177.287 177.300 0.131 0.000 1.136 76 P CA 0.372 63.531 63.100 0.098 0.000 0.778 76 P CB 0.244 31.997 31.700 0.088 0.000 0.722 77 Q N 2.134 121.987 119.800 0.088 0.000 2.472 77 Q HA -0.095 4.245 4.340 -0.000 0.000 0.208 77 Q C 1.119 177.133 176.000 0.024 0.000 0.958 77 Q CA 1.108 56.957 55.803 0.077 0.000 0.932 77 Q CB 0.075 28.848 28.738 0.058 0.000 1.007 77 Q HN 0.638 nan 8.270 nan 0.000 0.508 78 D N -0.341 120.058 120.400 -0.001 0.000 2.366 78 D HA -0.031 4.609 4.640 -0.000 0.000 0.205 78 D C 0.707 176.944 176.300 -0.105 0.000 1.022 78 D CA 0.101 54.070 54.000 -0.053 0.000 0.868 78 D CB 0.391 41.160 40.800 -0.052 0.000 0.953 78 D HN 0.181 nan 8.370 nan 0.000 0.514 79 R N -0.269 120.184 120.500 -0.077 0.000 2.869 79 R HA 0.551 4.891 4.340 -0.000 0.000 0.263 79 R C -0.735 175.533 176.300 -0.052 0.000 1.066 79 R CA -0.851 55.165 56.100 -0.139 0.000 0.960 79 R CB 1.241 31.457 30.300 -0.141 0.000 1.221 79 R HN -0.236 nan 8.270 nan 0.000 0.474 80 E N 0.718 120.866 120.200 -0.086 0.000 2.374 80 E HA 0.220 4.570 4.350 -0.000 0.000 0.260 80 E C -0.387 176.355 176.600 0.237 0.000 1.101 80 E CA -0.258 56.200 56.400 0.098 0.000 0.907 80 E CB 1.469 31.218 29.700 0.082 0.000 1.014 80 E HN 0.424 nan 8.360 nan 0.000 0.427 81 S N 0.343 116.301 115.700 0.430 0.000 2.521 81 S HA 0.604 5.074 4.470 -0.000 0.000 0.278 81 S C -0.876 173.965 174.600 0.401 0.000 1.140 81 S CA -0.713 57.735 58.200 0.414 0.000 1.028 81 S CB 0.604 64.072 63.200 0.448 0.000 1.203 81 S HN 0.394 nan 8.310 nan 0.000 0.491 82 L N 0.386 121.703 121.223 0.158 0.000 2.710 82 L HA 0.640 4.979 4.340 -0.000 0.000 0.262 82 L C -2.126 174.523 176.870 -0.368 0.000 0.940 82 L CA -0.155 54.619 54.840 -0.110 0.000 0.944 82 L CB 0.306 42.002 42.059 -0.606 0.000 1.348 82 L HN 0.476 nan 8.230 nan 0.000 0.425 83 F N 2.762 122.552 119.950 -0.266 0.000 2.579 83 F HA 0.793 5.319 4.527 -0.000 0.000 0.324 83 F C -0.939 174.641 175.800 -0.367 0.000 1.058 83 F CA 0.039 57.885 58.000 -0.256 0.000 0.944 83 F CB 2.107 40.868 39.000 -0.398 0.000 1.245 83 F HN 0.443 nan 8.300 nan 0.000 0.477 84 W N 3.393 124.728 121.300 0.058 0.000 2.600 84 W HA 0.535 5.194 4.660 -0.000 0.000 0.325 84 W C -0.620 175.869 176.519 -0.049 0.000 1.034 84 W CA -0.755 56.580 57.345 -0.017 0.000 1.226 84 W CB 1.224 30.648 29.460 -0.059 0.000 1.379 84 W HN 0.026 nan 8.180 nan 0.000 0.466 85 M N 3.395 123.058 119.600 0.105 0.000 2.217 85 M HA 0.088 4.568 4.480 -0.000 0.000 0.352 85 M C -0.652 175.558 176.300 -0.150 0.000 1.376 85 M CA 0.416 55.709 55.300 -0.012 0.000 1.107 85 M CB -0.017 32.574 32.600 -0.015 0.000 1.723 85 M HN 0.505 nan 8.290 nan 0.000 0.461 86 N N 2.846 121.291 118.700 -0.425 0.000 2.518 86 N HA 0.338 5.078 4.740 -0.000 0.000 0.254 86 N C -1.119 174.026 175.510 -0.610 0.000 0.979 86 N CA -0.443 52.148 53.050 -0.764 0.000 0.930 86 N CB 1.561 38.837 38.487 -2.019 0.000 1.152 86 N HN 0.297 nan 8.380 nan 0.000 0.505 87 V N 2.647 122.370 119.914 -0.318 0.000 2.270 87 V HA 0.190 4.310 4.120 -0.000 0.000 0.263 87 V C 0.322 176.350 176.094 -0.110 0.000 1.066 87 V CA -0.594 61.617 62.300 -0.149 0.000 0.857 87 V CB 0.125 31.908 31.823 -0.065 0.000 1.099 87 V HN 0.527 nan 8.190 nan 0.000 0.476 88 K N 3.662 124.039 120.400 -0.038 0.000 2.312 88 K HA 0.586 4.906 4.320 -0.000 0.000 0.287 88 K C 0.291 176.912 176.600 0.035 0.000 1.062 88 K CA -0.143 56.188 56.287 0.073 0.000 0.934 88 K CB 0.843 33.514 32.500 0.284 0.000 1.027 88 K HN 0.742 nan 8.250 nan 0.000 0.478 89 A N 6.420 129.240 122.820 0.000 0.000 2.366 89 A HA 0.299 4.619 4.320 -0.000 0.000 0.322 89 A C -0.101 177.550 177.584 0.112 0.000 1.397 89 A CA -0.623 51.399 52.037 -0.026 0.000 0.984 89 A CB -0.190 18.693 19.000 -0.195 0.000 1.149 89 A HN 0.800 nan 8.150 nan 0.000 0.540 90 I N 4.971 125.621 120.570 0.133 0.000 2.575 90 I HA 0.256 4.426 4.170 -0.000 0.000 0.285 90 I C -1.826 174.408 176.117 0.196 0.000 1.085 90 I CA -1.338 60.042 61.300 0.134 0.000 1.403 90 I CB 1.885 39.926 38.000 0.068 0.000 1.409 90 I HN 0.494 nan 8.210 nan 0.000 0.557 91 P HA 0.293 nan 4.420 nan 0.000 0.295 91 P C -0.950 176.302 177.300 -0.080 0.000 1.319 91 P CA -0.526 62.556 63.100 -0.030 0.000 0.940 91 P CB 2.225 33.943 31.700 0.031 0.000 1.192 92 S N 0.575 116.183 115.700 -0.154 0.000 2.671 92 S HA 0.419 4.888 4.470 -0.000 0.000 0.272 92 S C 0.773 175.336 174.600 -0.062 0.000 1.174 92 S CA -0.638 57.504 58.200 -0.096 0.000 1.004 92 S CB -0.071 63.056 63.200 -0.122 0.000 1.077 92 S HN 0.392 nan 8.310 nan 0.000 0.553 93 M N 3.498 123.070 119.600 -0.047 0.000 3.011 93 M HA 0.073 4.553 4.480 -0.000 0.000 0.292 93 M C -0.367 175.914 176.300 -0.032 0.000 1.440 93 M CA -0.119 55.161 55.300 -0.032 0.000 1.552 93 M CB -0.842 31.743 32.600 -0.024 0.000 1.187 93 M HN 0.594 nan 8.290 nan 0.000 0.520 94 D N 1.845 122.225 120.400 -0.033 0.000 2.518 94 D HA -0.112 4.528 4.640 -0.000 0.000 0.270 94 D C 0.461 176.748 176.300 -0.021 0.000 1.338 94 D CA 0.149 54.132 54.000 -0.028 0.000 0.983 94 D CB 0.588 41.373 40.800 -0.025 0.000 1.126 94 D HN 0.208 nan 8.370 nan 0.000 0.543 95 K N 1.124 121.511 120.400 -0.020 0.000 2.589 95 K HA -0.072 4.248 4.320 -0.000 0.000 0.195 95 K C 1.340 177.932 176.600 -0.013 0.000 1.040 95 K CA 0.230 56.507 56.287 -0.016 0.000 0.950 95 K CB -0.161 32.330 32.500 -0.015 0.000 0.781 95 K HN 0.251 nan 8.250 nan 0.000 0.486 96 S N 1.126 116.818 115.700 -0.013 0.000 2.805 96 S HA -0.037 4.433 4.470 -0.000 0.000 0.230 96 S C -0.208 174.387 174.600 -0.009 0.000 0.968 96 S CA 0.351 58.545 58.200 -0.010 0.000 0.976 96 S CB -0.617 62.577 63.200 -0.011 0.000 0.787 96 S HN 0.408 nan 8.310 nan 0.000 0.533 101 N N 0.886 119.584 118.700 -0.002 0.000 4.976 101 N HA -0.074 4.666 4.740 -0.000 0.000 0.294 101 N C -1.485 174.024 175.510 -0.001 0.000 0.780 101 N CA 0.471 53.520 53.050 -0.002 0.000 0.693 101 N CB -0.097 38.389 38.487 -0.001 0.000 1.699 101 N HN 0.548 nan 8.380 nan 0.000 0.666 102 T N -1.485 113.068 114.554 -0.001 0.000 2.888 102 T HA 0.761 5.111 4.350 -0.000 0.000 0.288 102 T C -0.869 173.832 174.700 0.001 0.000 1.063 102 T CA -0.887 61.213 62.100 -0.000 0.000 1.010 102 T CB 2.270 71.137 68.868 -0.001 0.000 1.214 102 T HN 0.210 nan 8.240 nan 0.000 0.533 103 L N 1.557 122.782 121.223 0.002 0.000 2.401 103 L HA 0.463 4.803 4.340 -0.000 0.000 0.263 103 L C -0.171 176.703 176.870 0.006 0.000 1.004 103 L CA -0.475 54.367 54.840 0.004 0.000 0.881 103 L CB 1.331 43.393 42.059 0.005 0.000 1.219 103 L HN 0.895 nan 8.230 nan 0.000 0.441 104 Q N 4.776 124.580 119.800 0.007 0.000 2.294 104 Q HA 0.563 4.903 4.340 -0.000 0.000 0.257 104 Q C -1.379 174.630 176.000 0.015 0.000 0.955 104 Q CA -0.455 55.353 55.803 0.010 0.000 0.936 104 Q CB 0.841 29.583 28.738 0.007 0.000 1.188 104 Q HN 0.817 nan 8.270 nan 0.000 0.420 105 L N 2.327 123.562 121.223 0.021 0.000 2.347 105 L HA 0.979 5.319 4.340 -0.000 0.000 0.268 105 L C -0.588 176.305 176.870 0.038 0.000 1.019 105 L CA -1.213 53.643 54.840 0.027 0.000 0.806 105 L CB 1.582 43.657 42.059 0.025 0.000 1.339 105 L HN 0.700 nan 8.230 nan 0.000 0.463 106 A N 0.954 123.801 122.820 0.045 0.000 2.511 106 A HA 0.563 4.883 4.320 -0.000 0.000 0.292 106 A C -1.194 176.423 177.584 0.055 0.000 1.045 106 A CA -0.440 51.634 52.037 0.061 0.000 0.870 106 A CB 0.620 19.659 19.000 0.065 0.000 1.361 106 A HN 0.392 nan 8.150 nan 0.000 0.396 107 I N 3.174 123.774 120.570 0.050 0.000 2.416 107 I HA 0.350 4.520 4.170 -0.000 0.000 0.288 107 I C 0.124 176.250 176.117 0.015 0.000 1.051 107 I CA -0.094 61.221 61.300 0.025 0.000 1.375 107 I CB 0.258 38.264 38.000 0.010 0.000 1.407 107 I HN 0.488 nan 8.210 nan 0.000 0.516 108 I N 4.643 125.219 120.570 0.009 0.000 2.603 108 I HA 0.325 4.495 4.170 -0.000 0.000 0.300 108 I C 0.149 176.243 176.117 -0.039 0.000 1.017 108 I CA -0.373 60.920 61.300 -0.011 0.000 1.098 108 I CB 2.048 40.058 38.000 0.016 0.000 1.279 108 I HN 0.432 nan 8.210 nan 0.000 0.437 109 S N 4.992 120.653 115.700 -0.066 0.000 2.498 109 S HA 0.545 5.014 4.470 -0.000 0.000 0.317 109 S C -0.603 173.953 174.600 -0.073 0.000 1.090 109 S CA -0.648 57.519 58.200 -0.056 0.000 1.089 109 S CB 1.209 64.380 63.200 -0.048 0.000 0.997 109 S HN 0.536 nan 8.310 nan 0.000 0.470 110 R N 3.725 124.209 120.500 -0.026 0.000 2.502 110 R HA 0.592 4.931 4.340 -0.000 0.000 0.298 110 R C -1.163 175.246 176.300 0.182 0.000 1.018 110 R CA -0.555 55.562 56.100 0.029 0.000 0.899 110 R CB 0.516 30.804 30.300 -0.021 0.000 1.181 110 R HN 0.775 nan 8.270 nan 0.000 0.444 111 I N -0.243 120.433 120.570 0.177 0.000 2.846 111 I HA 0.559 4.729 4.170 -0.000 0.000 0.307 111 I C -0.759 175.296 176.117 -0.102 0.000 1.053 111 I CA -1.311 60.048 61.300 0.097 0.000 1.050 111 I CB 2.076 40.062 38.000 -0.022 0.000 1.239 111 I HN 0.385 nan 8.210 nan 0.000 0.439 112 K N 3.293 123.405 120.400 -0.479 0.000 2.416 112 K HA 0.295 4.615 4.320 -0.000 0.000 0.283 112 K C -0.919 175.303 176.600 -0.629 0.000 1.037 112 K CA -0.315 55.390 56.287 -0.969 0.000 0.995 112 K CB 0.631 32.412 32.500 -1.199 0.000 0.938 112 K HN 0.350 nan 8.250 nan 0.000 0.475 113 L N 5.574 126.533 121.223 -0.440 0.000 2.277 113 L HA 0.241 4.580 4.340 -0.000 0.000 0.284 113 L C -1.403 175.565 176.870 0.164 0.000 1.028 113 L CA -0.308 54.494 54.840 -0.063 0.000 0.835 113 L CB 0.071 42.214 42.059 0.139 0.000 1.215 113 L HN 0.587 nan 8.230 nan 0.000 0.425 114 Y N 5.448 125.806 120.300 0.097 0.000 2.595 114 Y HA 0.125 4.675 4.550 -0.000 0.000 0.336 114 Y C -0.273 175.812 175.900 0.308 0.000 0.996 114 Y CA -1.143 57.052 58.100 0.158 0.000 1.260 114 Y CB 0.855 39.368 38.460 0.089 0.000 1.108 114 Y HN 0.530 nan 8.280 nan 0.000 0.509 115 Y N 5.262 125.834 120.300 0.454 0.000 2.620 115 Y HA 0.126 4.676 4.550 -0.000 0.000 0.330 115 Y C -0.201 175.895 175.900 0.325 0.000 1.186 115 Y CA -0.300 58.069 58.100 0.448 0.000 1.467 115 Y CB 0.411 39.133 38.460 0.436 0.000 1.262 115 Y HN 0.502 nan 8.280 nan 0.000 0.550 116 R N 8.988 129.220 120.500 -0.446 0.000 2.467 116 R HA 0.355 4.695 4.340 -0.000 0.000 0.299 116 R C -2.963 173.100 176.300 -0.395 0.000 1.120 116 R CA -2.294 53.631 56.100 -0.291 0.000 0.940 116 R CB 1.089 31.384 30.300 -0.008 0.000 1.161 116 R HN 0.464 nan 8.270 nan 0.000 0.506 117 P HA -0.024 nan 4.420 nan 0.000 0.262 117 P C -0.498 176.752 177.300 -0.083 0.000 1.182 117 P CA 0.176 63.174 63.100 -0.169 0.000 0.761 117 P CB 0.924 32.598 31.700 -0.044 0.000 0.795 118 A N 3.933 126.720 122.820 -0.056 0.000 2.386 118 A HA 0.210 4.530 4.320 -0.000 0.000 0.248 118 A C 0.794 178.369 177.584 -0.014 0.000 1.082 118 A CA -0.129 51.889 52.037 -0.031 0.000 0.789 118 A CB -0.333 18.650 19.000 -0.028 0.000 1.025 118 A HN 0.632 nan 8.150 nan 0.000 0.490 119 K N -0.675 119.721 120.400 -0.006 0.000 3.338 119 K HA -0.118 4.202 4.320 -0.000 0.000 0.292 119 K C -0.404 176.192 176.600 -0.007 0.000 1.268 119 K CA 0.287 56.572 56.287 -0.003 0.000 0.853 119 K CB -1.751 30.747 32.500 -0.003 0.000 1.342 119 K HN 0.679 nan 8.250 nan 0.000 0.501 120 L N 0.097 121.319 121.223 -0.001 0.000 2.483 120 L HA -0.003 4.337 4.340 -0.000 0.000 0.275 120 L C 1.882 178.745 176.870 -0.013 0.000 1.220 120 L CA 0.834 55.660 54.840 -0.025 0.000 0.833 120 L CB 0.561 42.605 42.059 -0.025 0.000 1.102 120 L HN 0.364 nan 8.230 nan 0.000 0.490 121 A N 3.606 126.399 122.820 -0.045 0.000 1.929 121 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 121 A C 0.489 178.072 177.584 -0.001 0.000 1.176 121 A CA 0.960 52.981 52.037 -0.027 0.000 0.628 121 A CB -0.058 18.915 19.000 -0.046 0.000 0.816 121 A HN 0.482 nan 8.150 nan 0.000 0.444 122 L N 0.049 121.279 121.223 0.012 0.000 2.342 122 L HA 0.580 4.920 4.340 -0.000 0.000 0.271 122 L C -2.639 174.332 176.870 0.169 0.000 1.008 122 L CA -2.271 52.611 54.840 0.069 0.000 0.818 122 L CB 2.041 44.131 42.059 0.051 0.000 1.296 122 L HN -0.054 nan 8.230 nan 0.000 0.427 123 P HA 0.341 nan 4.420 nan 0.000 0.285 123 P C -2.441 174.908 177.300 0.082 0.000 1.259 123 P CA -1.638 61.525 63.100 0.105 0.000 0.794 123 P CB 0.665 32.395 31.700 0.050 0.000 0.940 124 P HA -0.202 nan 4.420 nan 0.000 0.217 124 P C 0.915 178.104 177.300 -0.186 0.000 1.148 124 P CA 1.484 64.346 63.100 -0.396 0.000 0.828 124 P CB -0.067 31.254 31.700 -0.632 0.000 0.783 125 D N -0.132 120.219 120.400 -0.081 0.000 2.219 125 D HA -0.171 4.469 4.640 -0.000 0.000 0.205 125 D C 1.322 177.623 176.300 0.002 0.000 0.970 125 D CA 0.782 54.764 54.000 -0.029 0.000 0.851 125 D CB -0.630 40.171 40.800 0.002 0.000 0.943 125 D HN 0.251 nan 8.370 nan 0.000 0.488 126 Q N -0.394 119.418 119.800 0.020 0.000 2.404 126 Q HA 0.485 4.825 4.340 -0.000 0.000 0.368 126 Q C 0.426 176.464 176.000 0.064 0.000 0.939 126 Q CA -0.271 55.556 55.803 0.041 0.000 1.099 126 Q CB 0.582 29.344 28.738 0.040 0.000 1.284 126 Q HN 0.274 nan 8.270 nan 0.000 0.421 127 A N -0.846 122.015 122.820 0.069 0.000 2.167 127 A HA 0.385 4.705 4.320 -0.000 0.000 0.208 127 A C 1.722 179.360 177.584 0.090 0.000 1.198 127 A CA 0.687 52.787 52.037 0.105 0.000 0.863 127 A CB 0.217 19.335 19.000 0.196 0.000 0.904 127 A HN 0.451 nan 8.150 nan 0.000 0.484 128 A N 0.635 123.510 122.820 0.092 0.000 2.167 128 A HA 0.066 4.386 4.320 -0.000 0.000 0.214 128 A C 1.485 179.195 177.584 0.211 0.000 1.151 128 A CA 1.293 53.420 52.037 0.150 0.000 0.735 128 A CB -0.285 18.797 19.000 0.137 0.000 0.802 128 A HN 0.584 nan 8.150 nan 0.000 0.467 129 E N -0.428 119.858 120.200 0.144 0.000 2.452 129 E HA 0.039 4.388 4.350 -0.000 0.000 0.197 129 E C 1.221 177.899 176.600 0.130 0.000 1.022 129 E CA 0.010 56.508 56.400 0.164 0.000 0.890 129 E CB 0.131 29.891 29.700 0.101 0.000 0.918 129 E HN 0.161 nan 8.360 nan 0.000 0.496 130 K N 0.963 121.413 120.400 0.084 0.000 2.211 130 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 130 K C 0.986 177.590 176.600 0.006 0.000 1.050 130 K CA 0.227 56.538 56.287 0.041 0.000 0.945 130 K CB -0.458 32.056 32.500 0.024 0.000 0.732 130 K HN 0.265 nan 8.250 nan 0.000 0.451 131 L N 1.974 123.188 121.223 -0.016 0.000 2.416 131 L HA 0.090 4.430 4.340 -0.000 0.000 0.272 131 L C -0.568 176.213 176.870 -0.148 0.000 1.161 131 L CA -0.146 54.599 54.840 -0.159 0.000 0.845 131 L CB 0.416 42.302 42.059 -0.289 0.000 1.119 131 L HN 0.008 nan 8.230 nan 0.000 0.464 132 R N 3.600 123.981 120.500 -0.198 0.000 2.867 132 R HA 0.623 4.963 4.340 -0.000 0.000 0.268 132 R C -1.044 175.151 176.300 -0.174 0.000 1.014 132 R CA -0.498 55.584 56.100 -0.030 0.000 0.946 132 R CB 1.205 31.490 30.300 -0.024 0.000 1.208 132 R HN 0.467 nan 8.270 nan 0.000 0.477 133 F N 0.275 120.189 119.950 -0.060 0.000 2.929 133 F HA 0.587 5.114 4.527 -0.000 0.000 0.150 133 F C 0.316 176.094 175.800 -0.036 0.000 1.482 133 F CA -0.567 57.397 58.000 -0.060 0.000 0.962 133 F CB 0.538 39.502 39.000 -0.060 0.000 2.000 133 F HN 0.195 nan 8.300 nan 0.000 0.408 134 R N -0.331 120.297 120.500 0.215 0.000 2.069 134 R HA 0.152 4.491 4.340 -0.000 0.000 0.176 134 R C -0.594 175.753 176.300 0.078 0.000 1.000 134 R CA 0.065 56.226 56.100 0.101 0.000 0.716 134 R CB -0.495 29.839 30.300 0.057 0.000 1.441 134 R HN 0.554 nan 8.270 nan 0.000 0.287 135 R N 0.980 121.517 120.500 0.062 0.000 3.755 135 R HA -0.100 4.239 4.340 -0.000 0.000 0.137 135 R C -0.211 176.107 176.300 0.029 0.000 0.292 135 R CA 1.736 57.855 56.100 0.033 0.000 0.706 135 R CB -1.488 28.821 30.300 0.015 0.000 1.361 135 R HN 0.369 nan 8.270 nan 0.000 0.443 136 S N 0.115 115.833 115.700 0.029 0.000 2.693 136 S HA 0.646 5.116 4.470 -0.000 0.000 0.276 136 S C 1.431 176.041 174.600 0.016 0.000 1.192 136 S CA -0.174 58.039 58.200 0.021 0.000 0.994 136 S CB 2.046 65.259 63.200 0.022 0.000 1.012 136 S HN 0.926 nan 8.310 nan 0.000 0.550 137 A N 0.836 123.664 122.820 0.012 0.000 2.302 137 A HA 0.153 4.472 4.320 -0.000 0.000 0.219 137 A C 0.946 178.536 177.584 0.010 0.000 1.243 137 A CA 0.399 52.442 52.037 0.009 0.000 0.856 137 A CB -0.928 18.076 19.000 0.007 0.000 0.893 137 A HN 0.840 nan 8.150 nan 0.000 0.491 138 N N -3.712 114.997 118.700 0.014 0.000 1.941 138 N HA 0.148 4.888 4.740 -0.000 0.000 0.229 138 N C -0.470 175.052 175.510 0.019 0.000 1.397 138 N CA 0.396 53.455 53.050 0.014 0.000 0.824 138 N CB 0.626 39.120 38.487 0.012 0.000 1.083 138 N HN -0.070 nan 8.380 nan 0.000 0.488 139 S N 0.401 116.115 115.700 0.023 0.000 2.605 139 S HA 0.246 4.716 4.470 -0.000 0.000 0.279 139 S C -1.625 173.001 174.600 0.044 0.000 1.166 139 S CA -0.807 57.412 58.200 0.031 0.000 0.975 139 S CB 1.040 64.256 63.200 0.027 0.000 1.111 139 S HN 0.335 nan 8.310 nan 0.000 0.465 140 L N 4.399 125.659 121.223 0.061 0.000 2.742 140 L HA 0.209 4.548 4.340 -0.000 0.000 0.275 140 L C 0.070 177.013 176.870 0.121 0.000 1.141 140 L CA 1.202 56.107 54.840 0.109 0.000 0.987 140 L CB -0.378 41.758 42.059 0.127 0.000 1.319 140 L HN 0.604 nan 8.230 nan 0.000 0.478 141 T N 6.618 121.231 114.554 0.099 0.000 2.728 141 T HA 0.360 4.710 4.350 -0.000 0.000 0.296 141 T C -0.109 174.565 174.700 -0.044 0.000 0.940 141 T CA -0.411 61.708 62.100 0.031 0.000 1.013 141 T CB 0.327 69.201 68.868 0.010 0.000 0.912 141 T HN 0.226 nan 8.240 nan 0.000 0.484 142 L N 5.049 126.199 121.223 -0.122 0.000 2.325 142 L HA 0.416 4.756 4.340 -0.000 0.000 0.284 142 L C 0.069 176.789 176.870 -0.250 0.000 1.089 142 L CA -0.296 54.345 54.840 -0.332 0.000 0.836 142 L CB -0.133 41.751 42.059 -0.291 0.000 1.184 142 L HN 0.577 nan 8.230 nan 0.000 0.444 143 I N 3.322 123.724 120.570 -0.280 0.000 2.354 143 I HA 0.454 4.624 4.170 -0.000 0.000 0.292 143 I C -0.332 175.665 176.117 -0.199 0.000 0.989 143 I CA -0.154 61.035 61.300 -0.185 0.000 1.188 143 I CB 1.333 39.258 38.000 -0.124 0.000 1.342 143 I HN 0.639 nan 8.210 nan 0.000 0.457 144 N N 8.054 126.658 118.700 -0.161 0.000 2.524 144 N HA 0.558 5.298 4.740 -0.000 0.000 0.261 144 N C -2.280 173.154 175.510 -0.127 0.000 0.998 144 N CA -1.736 51.225 53.050 -0.148 0.000 0.915 144 N CB 1.821 40.213 38.487 -0.157 0.000 1.187 144 N HN 0.388 nan 8.380 nan 0.000 0.507 145 P HA 0.006 nan 4.420 nan 0.000 0.245 145 P C 0.353 177.591 177.300 -0.105 0.000 1.206 145 P CA 0.402 63.447 63.100 -0.092 0.000 0.781 145 P CB 0.145 31.805 31.700 -0.065 0.000 0.994 146 T N 0.226 114.712 114.554 -0.113 0.000 2.874 146 T HA 0.284 4.634 4.350 -0.000 0.000 0.281 146 T C -1.698 172.853 174.700 -0.248 0.000 0.994 146 T CA -2.059 59.956 62.100 -0.142 0.000 1.015 146 T CB 1.024 69.864 68.868 -0.046 0.000 1.028 146 T HN -0.148 nan 8.240 nan 0.000 0.523 147 P HA 0.076 nan 4.420 nan 0.000 0.231 147 P C -0.251 176.730 177.300 -0.533 0.000 1.168 147 P CA 0.493 63.302 63.100 -0.485 0.000 0.779 147 P CB -0.146 31.213 31.700 -0.569 0.000 0.844 148 Y N -0.962 119.235 120.300 -0.171 0.000 2.304 148 Y HA 0.217 4.767 4.550 -0.000 0.000 0.327 148 Y C 1.224 176.949 175.900 -0.292 0.000 1.209 148 Y CA -0.987 56.993 58.100 -0.199 0.000 1.299 148 Y CB 0.040 38.429 38.460 -0.119 0.000 1.249 148 Y HN -0.167 nan 8.280 nan 0.000 0.519 149 Y N 2.221 122.372 120.300 -0.248 0.000 2.480 149 Y HA 0.208 4.757 4.550 -0.000 0.000 0.338 149 Y C -0.059 175.772 175.900 -0.116 0.000 1.220 149 Y CA 0.234 58.140 58.100 -0.322 0.000 1.430 149 Y CB 0.448 38.419 38.460 -0.815 0.000 1.311 149 Y HN 0.359 nan 8.280 nan 0.000 0.575 150 L N 3.342 124.645 121.223 0.134 0.000 2.457 150 L HA 0.239 4.579 4.340 -0.000 0.000 0.266 150 L C -0.692 176.265 176.870 0.145 0.000 0.979 150 L CA -0.453 54.454 54.840 0.113 0.000 0.857 150 L CB 1.618 43.698 42.059 0.035 0.000 1.213 150 L HN 0.603 nan 8.230 nan 0.000 0.418 151 T N 2.815 117.471 114.554 0.170 0.000 3.176 151 T HA 0.183 4.533 4.350 -0.000 0.000 0.301 151 T C 0.286 175.066 174.700 0.134 0.000 1.115 151 T CA -0.191 62.003 62.100 0.157 0.000 1.027 151 T CB 0.193 69.155 68.868 0.155 0.000 1.063 151 T HN 0.132 nan 8.240 nan 0.000 0.669 152 V N 4.121 124.107 119.914 0.119 0.000 2.427 152 V HA 0.335 4.455 4.120 -0.000 0.000 0.268 152 V C 0.869 177.049 176.094 0.144 0.000 1.046 152 V CA -0.155 62.228 62.300 0.139 0.000 0.970 152 V CB 0.987 32.857 31.823 0.079 0.000 1.001 152 V HN 0.766 nan 8.190 nan 0.000 0.476 153 T N 3.133 117.786 114.554 0.164 0.000 2.910 153 T HA 0.382 4.732 4.350 -0.000 0.000 0.287 153 T C -0.334 174.450 174.700 0.140 0.000 1.050 153 T CA -0.531 61.648 62.100 0.132 0.000 1.011 153 T CB 0.989 69.918 68.868 0.102 0.000 1.195 153 T HN 0.845 nan 8.240 nan 0.000 0.540 154 E N 0.894 121.156 120.200 0.104 0.000 2.235 154 E HA -0.225 4.124 4.350 -0.000 0.000 0.176 154 E C -0.811 175.859 176.600 0.117 0.000 1.687 154 E CA 0.299 56.753 56.400 0.090 0.000 0.617 154 E CB -1.341 28.399 29.700 0.068 0.000 1.030 154 E HN 0.473 nan 8.360 nan 0.000 0.307 155 L N 1.167 122.462 121.223 0.121 0.000 2.406 155 L HA 0.514 4.854 4.340 -0.000 0.000 0.272 155 L C -0.403 176.519 176.870 0.087 0.000 0.980 155 L CA -0.625 54.302 54.840 0.145 0.000 0.831 155 L CB 1.456 43.639 42.059 0.207 0.000 1.253 155 L HN 0.054 nan 8.230 nan 0.000 0.406 156 N N 3.396 122.131 118.700 0.058 0.000 2.992 156 N HA 0.883 5.623 4.740 -0.000 0.000 0.338 156 N C -0.960 174.540 175.510 -0.017 0.000 1.376 156 N CA -0.257 52.804 53.050 0.020 0.000 0.778 156 N CB 1.843 40.343 38.487 0.022 0.000 1.232 156 N HN 0.776 nan 8.380 nan 0.000 0.581 157 A N -0.829 121.981 122.820 -0.015 0.000 1.922 157 A HA 0.505 4.825 4.320 -0.000 0.000 0.272 157 A C 0.576 178.148 177.584 -0.020 0.000 1.356 157 A CA 0.261 52.277 52.037 -0.036 0.000 1.041 157 A CB -0.636 18.340 19.000 -0.040 0.000 1.197 157 A HN 0.923 nan 8.150 nan 0.000 0.533 158 G N 1.790 110.579 108.800 -0.018 0.000 4.230 158 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.340 158 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.340 158 G C 1.515 176.413 174.900 -0.004 0.000 1.315 158 G CA 2.325 47.418 45.100 -0.011 0.000 1.033 158 G HN 2.099 nan 8.290 nan 0.000 0.741 159 T N -1.365 113.187 114.554 -0.002 0.000 3.071 159 T HA 0.383 4.733 4.350 -0.000 0.000 0.239 159 T C 1.256 175.960 174.700 0.006 0.000 0.997 159 T CA 0.625 62.726 62.100 0.002 0.000 1.134 159 T CB 0.208 69.077 68.868 0.001 0.000 0.928 159 T HN 0.579 nan 8.240 nan 0.000 0.453 160 R N 1.534 122.038 120.500 0.006 0.000 2.537 160 R HA 0.422 4.761 4.340 -0.000 0.000 0.280 160 R C -0.661 175.648 176.300 0.016 0.000 1.058 160 R CA -0.180 55.926 56.100 0.010 0.000 1.057 160 R CB 1.075 31.381 30.300 0.009 0.000 0.973 160 R HN 0.231 nan 8.270 nan 0.000 0.438 161 V N 6.242 126.169 119.914 0.021 0.000 2.406 161 V HA 0.237 4.357 4.120 -0.000 0.000 0.272 161 V C 0.135 176.250 176.094 0.035 0.000 1.043 161 V CA -0.306 62.011 62.300 0.029 0.000 0.915 161 V CB 0.588 32.429 31.823 0.029 0.000 0.988 161 V HN 0.545 nan 8.190 nan 0.000 0.466 162 L N 4.879 126.125 121.223 0.039 0.000 2.469 162 L HA 0.568 4.908 4.340 -0.000 0.000 0.253 162 L C 0.706 177.609 176.870 0.054 0.000 1.143 162 L CA -0.669 54.199 54.840 0.047 0.000 0.804 162 L CB 0.714 42.807 42.059 0.056 0.000 1.214 162 L HN 0.571 nan 8.230 nan 0.000 0.476 163 E N 0.595 120.829 120.200 0.057 0.000 2.349 163 E HA 0.152 4.501 4.350 -0.000 0.000 0.262 163 E C -0.776 175.866 176.600 0.071 0.000 1.088 163 E CA -0.554 55.880 56.400 0.057 0.000 0.899 163 E CB 0.971 30.701 29.700 0.050 0.000 1.044 163 E HN 0.443 nan 8.360 nan 0.000 0.420 164 N N 0.062 118.804 118.700 0.070 0.000 2.424 164 N HA 0.386 5.126 4.740 -0.000 0.000 0.257 164 N C -0.743 174.815 175.510 0.082 0.000 1.250 164 N CA -0.033 53.067 53.050 0.083 0.000 0.946 164 N CB 1.325 39.862 38.487 0.083 0.000 1.175 164 N HN 0.422 nan 8.380 nan 0.000 0.477 165 A N 0.362 123.235 122.820 0.088 0.000 2.572 165 A HA 0.538 4.858 4.320 -0.000 0.000 0.295 165 A C -1.488 176.156 177.584 0.099 0.000 1.072 165 A CA -0.610 51.476 52.037 0.081 0.000 0.691 165 A CB 1.241 20.274 19.000 0.055 0.000 1.291 165 A HN 0.504 nan 8.150 nan 0.000 0.404 166 L N 2.500 123.793 121.223 0.116 0.000 2.337 166 L HA 0.602 4.942 4.340 -0.000 0.000 0.269 166 L C -1.158 175.811 176.870 0.165 0.000 1.018 166 L CA -0.275 54.667 54.840 0.170 0.000 0.876 166 L CB 1.186 43.365 42.059 0.200 0.000 1.236 166 L HN 0.412 nan 8.230 nan 0.000 0.436 167 V N 6.595 126.576 119.914 0.111 0.000 2.389 167 V HA 0.408 4.528 4.120 -0.000 0.000 0.264 167 V C -1.795 174.285 176.094 -0.023 0.000 1.049 167 V CA -1.380 60.933 62.300 0.022 0.000 0.932 167 V CB 0.306 32.090 31.823 -0.066 0.000 1.011 167 V HN 0.619 nan 8.190 nan 0.000 0.475 168 P HA 0.231 nan 4.420 nan 0.000 0.272 168 P C -2.788 174.223 177.300 -0.482 0.000 1.230 168 P CA -2.143 60.713 63.100 -0.407 0.000 0.788 168 P CB -0.201 31.399 31.700 -0.165 0.000 0.949 169 P HA 0.179 nan 4.420 nan 0.000 0.263 169 P C 0.177 177.303 177.300 -0.291 0.000 1.276 169 P CA 0.635 63.442 63.100 -0.489 0.000 0.986 169 P CB -0.430 30.949 31.700 -0.535 0.000 1.105 170 M N 0.796 120.262 119.600 -0.223 0.000 2.870 170 M HA -0.130 4.350 4.480 -0.000 0.000 0.224 170 M C 0.400 176.620 176.300 -0.133 0.000 0.490 170 M CA 0.603 55.809 55.300 -0.158 0.000 0.762 170 M CB -1.722 30.793 32.600 -0.142 0.000 2.798 170 M HN 0.539 nan 8.290 nan 0.000 0.596 171 G N 0.249 108.962 108.800 -0.146 0.000 3.195 171 G HA2 0.871 4.831 3.960 -0.000 0.000 0.217 171 G HA3 0.871 4.831 3.960 -0.000 0.000 0.217 171 G C -1.001 173.836 174.900 -0.105 0.000 1.166 171 G CA 0.276 45.306 45.100 -0.115 0.000 0.812 171 G HN 0.470 nan 8.290 nan 0.000 0.617 172 E N -2.178 117.973 120.200 -0.082 0.000 2.447 172 E HA 0.659 5.009 4.350 -0.000 0.000 0.279 172 E C -1.575 174.998 176.600 -0.044 0.000 1.053 172 E CA -0.734 55.620 56.400 -0.075 0.000 0.840 172 E CB 1.494 31.152 29.700 -0.069 0.000 1.409 172 E HN 0.686 nan 8.360 nan 0.000 0.461 173 S N -1.173 114.502 115.700 -0.042 0.000 2.627 173 S HA 0.745 5.215 4.470 -0.000 0.000 0.268 173 S C -1.898 172.693 174.600 -0.015 0.000 1.130 173 S CA -0.014 58.178 58.200 -0.014 0.000 0.819 173 S CB 1.370 64.577 63.200 0.011 0.000 1.100 173 S HN 1.011 nan 8.310 nan 0.000 0.465 174 A N 0.879 123.703 122.820 0.008 0.000 2.485 174 A HA 0.956 5.276 4.320 -0.000 0.000 0.292 174 A C -1.206 176.398 177.584 0.033 0.000 1.147 174 A CA -0.589 51.462 52.037 0.022 0.000 0.750 174 A CB 1.574 20.588 19.000 0.024 0.000 1.331 174 A HN 0.846 nan 8.150 nan 0.000 0.419 175 V N -0.047 119.894 119.914 0.046 0.000 3.141 175 V HA 0.432 4.552 4.120 -0.000 0.000 0.312 175 V C -0.598 175.522 176.094 0.044 0.000 1.157 175 V CA -0.805 61.525 62.300 0.049 0.000 1.041 175 V CB 2.401 34.264 31.823 0.067 0.000 1.071 175 V HN 0.918 nan 8.190 nan 0.000 0.441 176 K N 1.972 122.395 120.400 0.037 0.000 2.276 176 K HA 0.546 4.866 4.320 -0.000 0.000 0.283 176 K C -0.547 176.072 176.600 0.032 0.000 1.044 176 K CA 0.073 56.378 56.287 0.030 0.000 0.944 176 K CB 1.247 33.761 32.500 0.024 0.000 1.012 176 K HN 0.494 nan 8.250 nan 0.000 0.472 184 N N 1.379 120.047 118.700 -0.054 0.000 2.347 184 N HA 0.441 5.181 4.740 -0.000 0.000 0.253 184 N C -0.422 175.014 175.510 -0.122 0.000 1.274 184 N CA -0.208 52.798 53.050 -0.072 0.000 0.941 184 N CB 0.436 38.895 38.487 -0.047 0.000 1.200 184 N HN 0.385 nan 8.380 nan 0.000 0.514 185 I N 0.338 120.791 120.570 -0.195 0.000 2.466 185 I HA 0.114 4.284 4.170 -0.000 0.000 0.279 185 I C -0.047 175.961 176.117 -0.182 0.000 1.033 185 I CA -0.407 60.713 61.300 -0.300 0.000 1.123 185 I CB 1.305 38.940 38.000 -0.609 0.000 1.237 185 I HN 0.702 nan 8.210 nan 0.000 0.460 186 T N 4.201 118.724 114.554 -0.052 0.000 2.869 186 T HA 0.589 4.939 4.350 -0.000 0.000 0.295 186 T C -0.520 174.293 174.700 0.190 0.000 0.987 186 T CA -0.022 62.113 62.100 0.058 0.000 1.109 186 T CB 0.924 69.799 68.868 0.012 0.000 0.932 186 T HN 0.500 nan 8.240 nan 0.000 0.518 187 Y N 0.625 120.960 120.300 0.058 0.000 2.764 187 Y HA 0.798 5.348 4.550 -0.000 0.000 0.331 187 Y C -1.093 174.864 175.900 0.096 0.000 1.280 187 Y CA -1.628 56.540 58.100 0.113 0.000 1.065 187 Y CB 1.397 40.009 38.460 0.254 0.000 1.319 187 Y HN 0.984 nan 8.280 nan 0.000 0.453 188 R N 0.277 120.854 120.500 0.130 0.000 2.710 188 R HA 0.727 5.067 4.340 -0.000 0.000 0.270 188 R C -1.703 174.717 176.300 0.201 0.000 1.021 188 R CA -0.417 55.696 56.100 0.021 0.000 0.889 188 R CB 1.810 32.107 30.300 -0.006 0.000 1.243 188 R HN 1.056 nan 8.270 nan 0.000 0.464 189 T N -1.612 113.031 114.554 0.148 0.000 2.887 189 T HA 0.638 4.988 4.350 -0.000 0.000 0.292 189 T C -0.154 174.605 174.700 0.098 0.000 1.087 189 T CA -0.929 61.266 62.100 0.159 0.000 1.009 189 T CB 1.419 70.394 68.868 0.179 0.000 1.203 189 T HN 0.485 nan 8.240 nan 0.000 0.518 190 I N 3.682 124.308 120.570 0.094 0.000 2.307 190 I HA 0.290 4.460 4.170 -0.000 0.000 0.289 190 I C 0.688 176.835 176.117 0.050 0.000 1.021 190 I CA -0.889 60.451 61.300 0.066 0.000 1.224 190 I CB 0.729 38.767 38.000 0.064 0.000 1.376 190 I HN 0.742 nan 8.210 nan 0.000 0.470 191 N N 5.307 124.020 118.700 0.021 0.000 2.267 191 N HA -0.031 4.709 4.740 -0.000 0.000 0.266 191 N C 0.325 175.764 175.510 -0.118 0.000 1.295 191 N CA -0.125 52.900 53.050 -0.042 0.000 0.914 191 N CB 0.222 38.697 38.487 -0.021 0.000 1.083 191 N HN 0.516 nan 8.380 nan 0.000 0.507 192 D N -2.657 117.546 120.400 -0.329 0.000 2.340 192 D HA -0.013 4.627 4.640 -0.000 0.000 0.217 192 D C -0.335 175.707 176.300 -0.430 0.000 1.081 192 D CA 0.261 54.029 54.000 -0.387 0.000 0.842 192 D CB -0.627 39.917 40.800 -0.426 0.000 0.934 192 D HN 0.608 nan 8.370 nan 0.000 0.511 193 Y N 0.161 120.451 120.300 -0.017 0.000 2.480 193 Y HA 0.440 4.989 4.550 -0.000 0.000 0.356 193 Y C 1.686 177.578 175.900 -0.013 0.000 0.922 193 Y CA -1.103 56.986 58.100 -0.019 0.000 1.146 193 Y CB 1.039 39.487 38.460 -0.020 0.000 1.185 193 Y HN -0.036 nan 8.280 nan 0.000 0.624 194 G N 0.913 109.755 108.800 0.070 0.000 2.389 194 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.319 194 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.319 194 G C 0.435 175.367 174.900 0.053 0.000 0.972 194 G CA 0.847 45.975 45.100 0.046 0.000 0.740 194 G HN 0.727 nan 8.290 nan 0.000 0.516 195 A N -0.973 121.889 122.820 0.070 0.000 2.320 195 A HA 0.808 5.127 4.320 -0.000 0.000 0.334 195 A C 0.467 178.081 177.584 0.050 0.000 1.147 195 A CA -0.824 51.247 52.037 0.055 0.000 0.820 195 A CB 0.954 19.988 19.000 0.056 0.000 1.218 195 A HN 0.550 nan 8.150 nan 0.000 0.482 196 L N 1.107 122.355 121.223 0.040 0.000 2.536 196 L HA 0.128 4.468 4.340 -0.000 0.000 0.294 196 L C 1.461 178.349 176.870 0.031 0.000 1.257 196 L CA 0.702 55.565 54.840 0.037 0.000 0.850 196 L CB 0.113 42.190 42.059 0.029 0.000 1.105 196 L HN 0.920 nan 8.230 nan 0.000 0.517 197 T N -0.820 113.748 114.554 0.024 0.000 2.936 197 T HA 0.516 4.866 4.350 -0.000 0.000 0.282 197 T C -2.601 172.083 174.700 -0.025 0.000 1.003 197 T CA -2.200 59.904 62.100 0.007 0.000 1.005 197 T CB 1.312 70.186 68.868 0.009 0.000 1.097 197 T HN 0.323 nan 8.240 nan 0.000 0.532 198 P HA 0.134 nan 4.420 nan 0.000 0.259 198 P C -0.257 176.985 177.300 -0.097 0.000 1.211 198 P CA -0.122 62.948 63.100 -0.051 0.000 0.810 198 P CB -0.167 31.508 31.700 -0.041 0.000 0.815 199 K N 6.184 126.537 120.400 -0.078 0.000 2.476 199 K HA 0.048 4.368 4.320 -0.000 0.000 0.273 199 K C 0.030 176.546 176.600 -0.140 0.000 1.056 199 K CA 0.925 57.152 56.287 -0.099 0.000 1.150 199 K CB -0.344 32.124 32.500 -0.053 0.000 0.838 199 K HN 0.567 nan 8.250 nan 0.000 0.486 200 M N 1.070 120.523 119.600 -0.245 0.000 2.578 200 M HA 0.360 4.839 4.480 -0.000 0.000 0.276 200 M C -1.501 174.663 176.300 -0.226 0.000 1.245 200 M CA -0.837 54.318 55.300 -0.242 0.000 0.871 200 M CB 2.180 34.608 32.600 -0.286 0.000 1.722 200 M HN 0.386 nan 8.290 nan 0.000 0.473 201 T N 1.055 115.576 114.554 -0.056 0.000 2.795 201 T HA 0.729 5.079 4.350 -0.000 0.000 0.282 201 T C 0.096 174.905 174.700 0.182 0.000 0.980 201 T CA -0.538 61.608 62.100 0.076 0.000 1.012 201 T CB 1.365 70.256 68.868 0.038 0.000 0.936 201 T HN 0.842 nan 8.240 nan 0.000 0.457 202 G N 1.223 110.278 108.800 0.425 0.000 2.452 202 G HA2 0.536 4.496 3.960 -0.000 0.000 0.324 202 G HA3 0.536 4.496 3.960 -0.000 0.000 0.324 202 G C -0.188 174.888 174.900 0.293 0.000 1.214 202 G CA -0.877 44.495 45.100 0.454 0.000 0.947 202 G HN 0.785 nan 8.290 nan 0.000 0.478 203 V N 2.915 122.945 119.914 0.193 0.000 2.742 203 V HA -0.068 4.052 4.120 -0.000 0.000 0.302 203 V C 1.404 177.595 176.094 0.162 0.000 1.133 203 V CA 0.523 62.904 62.300 0.135 0.000 1.284 203 V CB -0.910 30.968 31.823 0.091 0.000 0.850 203 V HN 0.970 nan 8.190 nan 0.000 0.494 204 M N 2.980 122.649 119.600 0.114 0.000 1.796 204 M HA 0.394 4.874 4.480 -0.000 0.000 0.161 204 M C 0.215 176.582 176.300 0.113 0.000 1.234 204 M CA 0.714 56.074 55.300 0.100 0.000 0.734 204 M CB 0.094 32.721 32.600 0.046 0.000 1.055 204 M HN 0.796 nan 8.290 nan 0.000 0.301 205 E N 0.000 120.252 120.200 0.088 0.000 2.725 205 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 205 E CA 0.000 56.446 56.400 0.077 0.000 0.976 205 E CB 0.000 29.752 29.700 0.086 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440