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 1c7f_1_B DATA FIRST_RESID 2 DATA SEQUENCE PKALIVYGST TGNTEYTAET IARELADAGY EVDSRDAASV EAGGLFEGFD DATA SEQUENCE LVLLGCSTWG DDSIELQDDF IPLFDSLEET GAQGRKVACF GCGESSYEYF DATA SEQUENCE CGAVDAIEEK LKNLGAEIVQ DGLRIDGDPR AARDDIVGWA HDVRGAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.132 177.300 -0.280 0.000 1.155 2 P CA 0.000 62.854 63.100 -0.411 0.000 0.800 2 P CB 0.000 31.268 31.700 -0.721 0.000 0.726 3 K N 0.770 121.115 120.400 -0.092 0.000 2.235 3 K HA 0.851 5.169 4.320 -0.002 0.000 0.266 3 K C -0.943 175.851 176.600 0.323 0.000 0.980 3 K CA -0.512 55.834 56.287 0.097 0.000 0.849 3 K CB 1.873 34.374 32.500 0.001 0.000 1.098 3 K HN 0.618 nan 8.250 nan 0.000 0.445 4 A N 4.070 127.133 122.820 0.405 0.000 2.350 4 A HA 0.556 4.875 4.320 -0.002 0.000 0.324 4 A C -1.328 176.338 177.584 0.138 0.000 1.118 4 A CA -0.799 51.435 52.037 0.328 0.000 0.783 4 A CB 0.984 20.177 19.000 0.321 0.000 1.236 4 A HN 0.716 nan 8.150 nan 0.000 0.457 5 L N 3.056 124.120 121.223 -0.265 0.000 2.322 5 L HA 0.658 4.997 4.340 -0.002 0.000 0.281 5 L C -1.366 175.384 176.870 -0.199 0.000 1.014 5 L CA -0.710 53.790 54.840 -0.567 0.000 0.815 5 L CB 1.196 42.498 42.059 -1.263 0.000 1.247 5 L HN 0.686 nan 8.230 nan 0.000 0.421 6 I N 5.489 126.030 120.570 -0.049 0.000 2.411 6 I HA 0.338 4.507 4.170 -0.002 0.000 0.284 6 I C -0.680 175.548 176.117 0.186 0.000 1.012 6 I CA -0.638 60.744 61.300 0.137 0.000 1.119 6 I CB 1.947 40.068 38.000 0.202 0.000 1.261 6 I HN 0.217 nan 8.210 nan 0.000 0.448 7 V N 7.210 127.243 119.914 0.198 0.000 2.459 7 V HA 0.460 4.579 4.120 -0.002 0.000 0.295 7 V C -0.876 175.376 176.094 0.263 0.000 1.029 7 V CA -0.683 61.695 62.300 0.130 0.000 0.874 7 V CB 1.426 33.289 31.823 0.067 0.000 0.985 7 V HN 0.597 nan 8.190 nan 0.000 0.438 8 Y N 1.758 122.185 120.300 0.212 0.000 2.512 8 Y HA 0.915 5.463 4.550 -0.002 0.000 0.348 8 Y C 0.080 176.114 175.900 0.224 0.000 0.990 8 Y CA -1.375 56.838 58.100 0.189 0.000 1.033 8 Y CB 1.934 40.506 38.460 0.186 0.000 1.259 8 Y HN 0.659 nan 8.280 nan 0.000 0.461 9 G N 1.061 110.068 108.800 0.346 0.000 2.417 9 G HA2 0.504 4.463 3.960 -0.002 0.000 0.320 9 G HA3 0.504 4.463 3.960 -0.002 0.000 0.320 9 G C -1.413 173.653 174.900 0.276 0.000 1.204 9 G CA -0.826 44.448 45.100 0.290 0.000 0.923 9 G HN 0.749 nan 8.290 nan 0.000 0.466 10 S N 1.022 116.894 115.700 0.287 0.000 2.603 10 S HA 0.524 4.992 4.470 -0.002 0.000 0.274 10 S C 0.658 175.376 174.600 0.197 0.000 1.168 10 S CA -0.500 57.860 58.200 0.267 0.000 0.963 10 S CB 1.657 65.038 63.200 0.303 0.000 1.078 10 S HN 0.418 nan 8.310 nan 0.000 0.477 11 T N 2.057 116.728 114.554 0.194 0.000 3.033 11 T HA 0.051 4.400 4.350 -0.002 0.000 0.248 11 T C 1.792 176.555 174.700 0.105 0.000 1.040 11 T CA 1.189 63.333 62.100 0.073 0.000 1.133 11 T CB -0.044 68.753 68.868 -0.119 0.000 0.895 11 T HN 0.779 nan 8.240 nan 0.000 0.465 12 T N -1.340 113.325 114.554 0.184 0.000 3.054 12 T HA 0.477 4.825 4.350 -0.002 0.000 0.255 12 T C 1.636 176.401 174.700 0.108 0.000 1.035 12 T CA 0.771 62.955 62.100 0.138 0.000 0.941 12 T CB 0.295 69.261 68.868 0.164 0.000 1.026 12 T HN 0.457 nan 8.240 nan 0.000 0.533 13 G N 1.566 110.438 108.800 0.121 0.000 2.179 13 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.220 13 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.220 13 G C 0.921 175.879 174.900 0.097 0.000 0.990 13 G CA 0.194 45.353 45.100 0.099 0.000 0.646 13 G HN 0.461 nan 8.290 nan 0.000 0.517 14 N N 0.556 119.313 118.700 0.094 0.000 2.173 14 N HA -0.016 4.723 4.740 -0.002 0.000 0.184 14 N C 2.205 177.786 175.510 0.117 0.000 1.025 14 N CA 1.842 54.941 53.050 0.082 0.000 0.852 14 N CB -0.599 37.913 38.487 0.042 0.000 0.998 14 N HN 0.403 nan 8.380 nan 0.000 0.427 15 T N 1.074 115.690 114.554 0.103 0.000 2.867 15 T HA -0.108 4.241 4.350 -0.002 0.000 0.268 15 T C 1.706 176.439 174.700 0.055 0.000 1.057 15 T CA 0.905 63.079 62.100 0.123 0.000 1.136 15 T CB 0.041 68.964 68.868 0.092 0.000 0.874 15 T HN 0.392 nan 8.240 nan 0.000 0.466 16 E N 0.011 120.171 120.200 -0.067 0.000 2.072 16 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 16 E C 1.959 178.411 176.600 -0.247 0.000 0.985 16 E CA 0.790 56.929 56.400 -0.435 0.000 0.801 16 E CB -0.207 29.350 29.700 -0.239 0.000 0.750 16 E HN 0.653 nan 8.360 nan 0.000 0.452 17 Y N 1.398 121.612 120.300 -0.143 0.000 2.145 17 Y HA -0.220 4.328 4.550 -0.003 0.000 0.286 17 Y C 2.341 178.179 175.900 -0.104 0.000 1.145 17 Y CA 2.367 60.408 58.100 -0.099 0.000 1.148 17 Y CB -0.580 37.850 38.460 -0.050 0.000 0.981 17 Y HN -0.001 nan 8.280 nan 0.000 0.507 18 T N 0.948 115.521 114.554 0.032 0.000 2.684 18 T HA -0.242 4.106 4.350 -0.002 0.000 0.267 18 T C 2.128 176.666 174.700 -0.270 0.000 1.036 18 T CA 1.640 63.694 62.100 -0.076 0.000 1.148 18 T CB -0.921 67.994 68.868 0.079 0.000 0.863 18 T HN 0.527 nan 8.240 nan 0.000 0.436 19 A N 2.008 124.723 122.820 -0.176 0.000 1.892 19 A HA -0.202 4.116 4.320 -0.002 0.000 0.218 19 A C 2.264 179.709 177.584 -0.232 0.000 1.188 19 A CA 1.685 53.605 52.037 -0.194 0.000 0.631 19 A CB -0.486 18.476 19.000 -0.062 0.000 0.822 19 A HN 0.563 nan 8.150 nan 0.000 0.447 20 E N -0.832 119.200 120.200 -0.280 0.000 2.152 20 E HA -0.101 4.248 4.350 -0.002 0.000 0.192 20 E C 2.002 178.442 176.600 -0.267 0.000 0.983 20 E CA 1.440 57.701 56.400 -0.233 0.000 0.818 20 E CB -0.565 28.995 29.700 -0.232 0.000 0.758 20 E HN 0.606 nan 8.360 nan 0.000 0.467 21 T N 1.988 116.305 114.554 -0.394 0.000 2.777 21 T HA -0.072 4.277 4.350 -0.002 0.000 0.266 21 T C 2.120 176.692 174.700 -0.214 0.000 1.040 21 T CA 0.773 62.669 62.100 -0.340 0.000 1.141 21 T CB -0.151 68.459 68.868 -0.430 0.000 0.868 21 T HN 0.094 nan 8.240 nan 0.000 0.444 22 I N 1.377 121.810 120.570 -0.229 0.000 2.226 22 I HA -0.171 3.997 4.170 -0.002 0.000 0.245 22 I C 2.936 178.965 176.117 -0.147 0.000 1.100 22 I CA 1.062 62.255 61.300 -0.178 0.000 1.374 22 I CB -0.498 37.346 38.000 -0.259 0.000 1.057 22 I HN 0.185 nan 8.210 nan 0.000 0.413 23 A N 0.844 123.585 122.820 -0.132 0.000 1.908 23 A HA -0.285 4.034 4.320 -0.002 0.000 0.218 23 A C 2.329 179.870 177.584 -0.072 0.000 1.181 23 A CA 2.121 54.112 52.037 -0.077 0.000 0.627 23 A CB -0.556 18.422 19.000 -0.037 0.000 0.818 23 A HN 0.307 nan 8.150 nan 0.000 0.445 24 R N 0.161 120.611 120.500 -0.084 0.000 2.092 24 R HA -0.077 4.261 4.340 -0.002 0.000 0.231 24 R C 1.807 178.070 176.300 -0.063 0.000 1.119 24 R CA 1.802 57.864 56.100 -0.064 0.000 0.970 24 R CB -0.430 29.827 30.300 -0.071 0.000 0.864 24 R HN 0.544 nan 8.270 nan 0.000 0.440 25 E N 0.084 120.234 120.200 -0.082 0.000 2.106 25 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 25 E C 1.875 178.394 176.600 -0.135 0.000 0.984 25 E CA 0.885 57.237 56.400 -0.080 0.000 0.806 25 E CB -0.210 29.452 29.700 -0.064 0.000 0.750 25 E HN 0.214 nan 8.360 nan 0.000 0.458 26 L N 0.992 122.101 121.223 -0.191 0.000 2.027 26 L HA -0.085 4.253 4.340 -0.002 0.000 0.206 26 L C 2.435 179.238 176.870 -0.112 0.000 1.074 26 L CA 1.760 56.401 54.840 -0.332 0.000 0.745 26 L CB -1.231 40.594 42.059 -0.391 0.000 0.898 26 L HN 0.029 nan 8.230 nan 0.000 0.433 27 A N -0.637 122.169 122.820 -0.023 0.000 1.917 27 A HA -0.257 4.061 4.320 -0.002 0.000 0.219 27 A C 1.985 179.588 177.584 0.031 0.000 1.182 27 A CA 2.091 54.152 52.037 0.040 0.000 0.633 27 A CB -0.775 18.240 19.000 0.025 0.000 0.819 27 A HN 0.433 nan 8.150 nan 0.000 0.448 28 D N -0.281 120.118 120.400 -0.001 0.000 2.263 28 D HA 0.041 4.679 4.640 -0.002 0.000 0.208 28 D C 1.562 177.868 176.300 0.010 0.000 0.971 28 D CA 1.219 55.221 54.000 0.003 0.000 0.867 28 D CB -0.179 40.617 40.800 -0.008 0.000 0.929 28 D HN 0.455 nan 8.370 nan 0.000 0.492 29 A N -0.678 122.149 122.820 0.011 0.000 2.415 29 A HA 0.512 4.830 4.320 -0.002 0.000 0.248 29 A C 1.638 179.313 177.584 0.151 0.000 1.299 29 A CA 0.621 52.684 52.037 0.044 0.000 0.899 29 A CB -0.154 18.828 19.000 -0.030 0.000 0.997 29 A HN 0.175 nan 8.150 nan 0.000 0.506 30 G N -1.869 107.009 108.800 0.131 0.000 2.176 30 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.253 30 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.253 30 G C 0.010 175.007 174.900 0.160 0.000 0.979 30 G CA 0.289 45.459 45.100 0.117 0.000 0.641 30 G HN 0.383 nan 8.290 nan 0.000 0.530 31 Y N 1.922 122.217 120.300 -0.008 0.000 2.379 31 Y HA 0.424 4.973 4.550 -0.002 0.000 0.337 31 Y C 1.227 177.141 175.900 0.022 0.000 1.238 31 Y CA -0.515 57.589 58.100 0.007 0.000 1.405 31 Y CB 0.542 39.006 38.460 0.006 0.000 1.310 31 Y HN 0.388 nan 8.280 nan 0.000 0.569 32 E N 1.514 121.799 120.200 0.142 0.000 2.200 32 E HA 0.494 4.842 4.350 -0.002 0.000 0.283 32 E C -1.325 175.393 176.600 0.198 0.000 1.015 32 E CA -0.617 55.860 56.400 0.128 0.000 0.819 32 E CB 1.380 31.130 29.700 0.083 0.000 1.081 32 E HN 0.186 nan 8.360 nan 0.000 0.397 33 V N 2.631 122.649 119.914 0.174 0.000 2.495 33 V HA 0.202 4.321 4.120 -0.002 0.000 0.298 33 V C -0.596 175.593 176.094 0.158 0.000 1.031 33 V CA -0.810 61.594 62.300 0.173 0.000 0.871 33 V CB 1.789 33.680 31.823 0.113 0.000 0.988 33 V HN 0.687 nan 8.190 nan 0.000 0.432 34 D N 2.898 123.401 120.400 0.172 0.000 2.440 34 D HA 0.328 4.967 4.640 -0.002 0.000 0.239 34 D C -0.579 175.770 176.300 0.081 0.000 1.084 34 D CA 0.038 54.126 54.000 0.146 0.000 0.843 34 D CB 1.887 42.842 40.800 0.259 0.000 1.097 34 D HN 0.467 nan 8.370 nan 0.000 0.531 35 S N 4.250 120.015 115.700 0.108 0.000 2.448 35 S HA 0.552 5.021 4.470 -0.002 0.000 0.320 35 S C -0.448 174.255 174.600 0.173 0.000 1.071 35 S CA -0.703 57.592 58.200 0.158 0.000 1.113 35 S CB 0.290 63.591 63.200 0.168 0.000 0.972 35 S HN 0.383 nan 8.310 nan 0.000 0.465 36 R N 2.778 123.341 120.500 0.104 0.000 2.621 36 R HA 0.339 4.678 4.340 -0.002 0.000 0.292 36 R C -1.191 174.879 176.300 -0.383 0.000 0.969 36 R CA -0.962 55.114 56.100 -0.039 0.000 0.887 36 R CB 1.278 31.549 30.300 -0.049 0.000 1.180 36 R HN 0.561 nan 8.270 nan 0.000 0.450 37 D N 1.682 121.805 120.400 -0.462 0.000 2.389 37 D HA 0.074 4.712 4.640 -0.002 0.000 0.247 37 D C 0.859 176.923 176.300 -0.392 0.000 1.128 37 D CA 0.110 53.659 54.000 -0.752 0.000 0.884 37 D CB 1.687 42.286 40.800 -0.335 0.000 1.194 37 D HN 0.635 nan 8.370 nan 0.000 0.441 38 A N 3.980 126.594 122.820 -0.343 0.000 2.024 38 A HA -0.094 4.225 4.320 -0.002 0.000 0.220 38 A C 2.061 179.554 177.584 -0.153 0.000 1.164 38 A CA 1.868 53.779 52.037 -0.210 0.000 0.643 38 A CB -0.525 18.382 19.000 -0.155 0.000 0.806 38 A HN 0.668 nan 8.150 nan 0.000 0.451 39 A N 0.048 122.797 122.820 -0.119 0.000 2.070 39 A HA -0.009 4.310 4.320 -0.002 0.000 0.220 39 A C 2.129 179.670 177.584 -0.072 0.000 1.159 39 A CA 1.856 53.847 52.037 -0.076 0.000 0.656 39 A CB -0.579 18.391 19.000 -0.049 0.000 0.800 39 A HN 1.080 nan 8.150 nan 0.000 0.453 40 S N -1.573 114.077 115.700 -0.083 0.000 2.575 40 S HA 0.481 4.949 4.470 -0.002 0.000 0.237 40 S C 0.022 174.588 174.600 -0.056 0.000 0.975 40 S CA -0.280 57.886 58.200 -0.056 0.000 0.960 40 S CB -0.190 62.983 63.200 -0.044 0.000 0.822 40 S HN 0.083 nan 8.310 nan 0.000 0.472 41 V N 1.413 121.281 119.914 -0.076 0.000 3.046 41 V HA 0.545 4.664 4.120 -0.002 0.000 0.316 41 V C -0.840 175.210 176.094 -0.074 0.000 1.104 41 V CA -0.800 61.460 62.300 -0.068 0.000 1.006 41 V CB 2.120 33.886 31.823 -0.094 0.000 1.058 41 V HN 0.426 nan 8.190 nan 0.000 0.440 42 E N 1.396 121.558 120.200 -0.063 0.000 2.212 42 E HA 0.513 4.861 4.350 -0.002 0.000 0.268 42 E C 0.465 177.007 176.600 -0.097 0.000 0.902 42 E CA -0.314 56.043 56.400 -0.072 0.000 0.779 42 E CB 2.232 31.902 29.700 -0.051 0.000 1.172 42 E HN 0.689 nan 8.360 nan 0.000 0.409 43 A N 2.867 125.614 122.820 -0.122 0.000 1.898 43 A HA -0.001 4.318 4.320 -0.002 0.000 0.216 43 A C 1.386 178.864 177.584 -0.176 0.000 1.181 43 A CA 1.179 53.111 52.037 -0.174 0.000 0.620 43 A CB -0.716 18.181 19.000 -0.172 0.000 0.819 43 A HN 0.608 nan 8.150 nan 0.000 0.442 44 G N -0.844 107.884 108.800 -0.120 0.000 2.209 44 G HA2 0.430 4.389 3.960 -0.002 0.000 0.271 44 G HA3 0.430 4.389 3.960 -0.002 0.000 0.271 44 G C 1.151 175.998 174.900 -0.089 0.000 1.111 44 G CA 0.286 45.325 45.100 -0.100 0.000 1.092 44 G HN 1.625 nan 8.290 nan 0.000 0.416 45 G N 1.794 110.529 108.800 -0.109 0.000 2.179 45 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.257 45 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.257 45 G C 1.131 176.019 174.900 -0.021 0.000 1.010 45 G CA 0.645 45.710 45.100 -0.058 0.000 0.736 45 G HN 1.143 nan 8.290 nan 0.000 0.513 46 L N -0.820 120.341 121.223 -0.103 0.000 2.131 46 L HA 0.211 4.550 4.340 -0.002 0.000 0.210 46 L C 2.203 179.259 176.870 0.309 0.000 1.092 46 L CA 2.090 56.947 54.840 0.028 0.000 0.759 46 L CB -0.448 41.555 42.059 -0.093 0.000 0.903 46 L HN 0.222 nan 8.230 nan 0.000 0.435 47 F N -0.049 119.978 119.950 0.128 0.000 2.797 47 F HA 0.195 4.721 4.527 -0.002 0.000 0.302 47 F C 1.088 177.074 175.800 0.309 0.000 1.130 47 F CA -0.960 57.174 58.000 0.224 0.000 1.387 47 F CB -1.068 38.006 39.000 0.124 0.000 1.107 47 F HN 0.098 nan 8.300 nan 0.000 0.577 48 E N 0.476 120.881 120.200 0.342 0.000 2.465 48 E HA 0.237 4.585 4.350 -0.002 0.000 0.260 48 E C 1.411 178.060 176.600 0.080 0.000 0.980 48 E CA 0.910 57.417 56.400 0.179 0.000 0.927 48 E CB 0.335 30.087 29.700 0.085 0.000 0.934 48 E HN 0.414 nan 8.360 nan 0.000 0.459 49 G N 2.923 111.721 108.800 -0.004 0.000 2.176 49 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.253 49 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.253 49 G C -0.131 174.598 174.900 -0.285 0.000 0.979 49 G CA -0.294 44.697 45.100 -0.182 0.000 0.641 49 G HN 0.413 nan 8.290 nan 0.000 0.530 50 F N 1.400 121.383 119.950 0.056 0.000 2.404 50 F HA 0.492 5.017 4.527 -0.002 0.000 0.339 50 F C 1.248 177.058 175.800 0.015 0.000 1.105 50 F CA -0.720 57.302 58.000 0.036 0.000 1.087 50 F CB 1.254 40.280 39.000 0.043 0.000 1.143 50 F HN -0.093 nan 8.300 nan 0.000 0.491 51 D N 1.748 122.246 120.400 0.163 0.000 2.194 51 D HA 0.020 4.659 4.640 -0.002 0.000 0.204 51 D C 0.234 176.595 176.300 0.102 0.000 0.964 51 D CA 1.211 55.261 54.000 0.083 0.000 0.846 51 D CB 0.682 41.486 40.800 0.007 0.000 0.962 51 D HN 0.206 nan 8.370 nan 0.000 0.490 52 L N 0.695 122.008 121.223 0.150 0.000 2.422 52 L HA 0.380 4.718 4.340 -0.002 0.000 0.264 52 L C -1.667 175.213 176.870 0.016 0.000 0.984 52 L CA -0.625 54.270 54.840 0.093 0.000 0.819 52 L CB 2.845 44.997 42.059 0.155 0.000 1.330 52 L HN -0.353 nan 8.230 nan 0.000 0.410 53 V N 5.179 125.035 119.914 -0.097 0.000 2.525 53 V HA 0.459 4.577 4.120 -0.002 0.000 0.299 53 V C -0.414 175.609 176.094 -0.118 0.000 1.034 53 V CA -0.451 61.688 62.300 -0.267 0.000 0.863 53 V CB 1.946 33.338 31.823 -0.720 0.000 0.999 53 V HN 0.529 nan 8.190 nan 0.000 0.423 54 L N 5.788 127.014 121.223 0.005 0.000 2.305 54 L HA 0.606 4.945 4.340 -0.002 0.000 0.284 54 L C -1.205 175.856 176.870 0.318 0.000 1.013 54 L CA -0.685 54.298 54.840 0.239 0.000 0.819 54 L CB 1.763 44.022 42.059 0.333 0.000 1.227 54 L HN 0.336 nan 8.230 nan 0.000 0.417 55 L N 2.877 124.261 121.223 0.268 0.000 2.333 55 L HA 0.760 5.099 4.340 -0.002 0.000 0.280 55 L C 0.250 176.904 176.870 -0.360 0.000 1.004 55 L CA -0.243 54.681 54.840 0.140 0.000 0.820 55 L CB 1.738 43.940 42.059 0.239 0.000 1.247 55 L HN 0.597 nan 8.230 nan 0.000 0.416 56 G N 1.597 110.005 108.800 -0.652 0.000 2.566 56 G HA2 0.626 4.584 3.960 -0.002 0.000 0.311 56 G HA3 0.626 4.584 3.960 -0.002 0.000 0.311 56 G C -1.682 172.774 174.900 -0.740 0.000 1.322 56 G CA -0.430 43.768 45.100 -1.503 0.000 0.969 56 G HN 0.678 nan 8.290 nan 0.000 0.490 57 C N 1.784 120.663 119.300 -0.702 0.000 2.985 57 C HA 0.814 5.272 4.460 -0.002 0.000 0.332 57 C C 0.445 175.236 174.990 -0.332 0.000 1.164 57 C CA -0.350 58.351 59.018 -0.527 0.000 1.347 57 C CB 0.880 28.032 27.740 -0.980 0.000 1.764 57 C HN 1.119 nan 8.230 nan 0.000 0.489 58 S N 3.373 118.987 115.700 -0.143 0.000 2.681 58 S HA 0.779 5.248 4.470 -0.002 0.000 0.270 58 S C -0.333 174.100 174.600 -0.278 0.000 1.209 58 S CA -0.346 57.738 58.200 -0.193 0.000 0.988 58 S CB 1.252 64.426 63.200 -0.043 0.000 1.006 58 S HN 0.871 nan 8.310 nan 0.000 0.558 59 T N 1.399 115.606 114.554 -0.579 0.000 2.807 59 T HA 0.530 4.878 4.350 -0.002 0.000 0.279 59 T C -1.092 173.023 174.700 -0.974 0.000 0.993 59 T CA -0.329 61.437 62.100 -0.556 0.000 0.970 59 T CB 0.361 68.961 68.868 -0.447 0.000 0.950 59 T HN 0.730 nan 8.240 nan 0.000 0.441 60 W N 0.878 122.039 121.300 -0.232 0.000 3.583 60 W HA 0.727 5.386 4.660 -0.001 0.000 0.376 60 W C 0.599 176.993 176.519 -0.207 0.000 1.282 60 W CA -0.359 56.853 57.345 -0.221 0.000 0.959 60 W CB 0.586 29.956 29.460 -0.149 0.000 1.968 60 W HN 1.078 nan 8.180 nan 0.000 0.640 61 G N 1.145 110.028 108.800 0.138 0.000 2.770 61 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.686 61 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.686 61 G C -1.646 173.275 174.900 0.036 0.000 1.180 61 G CA -1.130 43.994 45.100 0.040 0.000 0.767 61 G HN 0.364 nan 8.290 nan 0.000 0.646 62 D N 2.746 123.172 120.400 0.044 0.000 2.428 62 D HA 0.413 5.051 4.640 -0.002 0.000 0.221 62 D C 1.111 177.436 176.300 0.040 0.000 1.123 62 D CA 1.170 55.209 54.000 0.064 0.000 0.869 62 D CB 1.319 42.156 40.800 0.061 0.000 1.032 62 D HN 0.915 nan 8.370 nan 0.000 0.506 63 D N 0.672 121.107 120.400 0.058 0.000 2.265 63 D HA -0.224 4.415 4.640 -0.002 0.000 0.165 63 D C -0.131 176.150 176.300 -0.033 0.000 1.190 63 D CA 1.782 55.807 54.000 0.043 0.000 1.121 63 D CB -1.276 39.548 40.800 0.041 0.000 1.158 63 D HN 0.387 nan 8.370 nan 0.000 0.481 64 S N -0.501 115.142 115.700 -0.095 0.000 2.759 64 S HA 0.762 5.230 4.470 -0.002 0.000 0.310 64 S C 0.307 174.731 174.600 -0.293 0.000 1.123 64 S CA -0.965 57.104 58.200 -0.219 0.000 0.959 64 S CB 1.650 64.769 63.200 -0.134 0.000 1.172 64 S HN 0.290 nan 8.310 nan 0.000 0.539 65 I N 1.139 121.486 120.570 -0.372 0.000 2.315 65 I HA 0.390 4.559 4.170 -0.002 0.000 0.291 65 I C -0.053 175.949 176.117 -0.192 0.000 1.006 65 I CA -0.047 61.063 61.300 -0.317 0.000 1.265 65 I CB 1.033 38.830 38.000 -0.339 0.000 1.387 65 I HN 0.689 nan 8.210 nan 0.000 0.475 66 E N 5.154 125.276 120.200 -0.130 0.000 2.266 66 E HA 0.475 4.824 4.350 -0.002 0.000 0.268 66 E C -1.201 175.368 176.600 -0.052 0.000 0.879 66 E CA -0.907 55.447 56.400 -0.076 0.000 0.762 66 E CB 2.288 31.985 29.700 -0.005 0.000 1.199 66 E HN 0.256 nan 8.360 nan 0.000 0.422 67 L N 2.036 123.202 121.223 -0.094 0.000 2.466 67 L HA 0.118 4.457 4.340 -0.002 0.000 0.257 67 L C 0.587 177.520 176.870 0.106 0.000 1.189 67 L CA 0.184 54.986 54.840 -0.063 0.000 0.813 67 L CB 0.347 42.318 42.059 -0.146 0.000 1.118 67 L HN 0.520 nan 8.230 nan 0.000 0.471 68 Q N 1.388 121.301 119.800 0.187 0.000 2.349 68 Q HA -0.072 4.267 4.340 -0.002 0.000 0.287 68 Q C 0.379 176.415 176.000 0.059 0.000 1.044 68 Q CA 0.266 56.167 55.803 0.164 0.000 0.918 68 Q CB 0.744 29.625 28.738 0.237 0.000 1.242 68 Q HN 0.589 nan 8.270 nan 0.000 0.405 69 D N 3.114 123.475 120.400 -0.064 0.000 2.123 69 D HA -0.187 4.451 4.640 -0.002 0.000 0.196 69 D C 0.656 176.959 176.300 0.006 0.000 0.992 69 D CA 1.251 55.224 54.000 -0.047 0.000 0.833 69 D CB 0.271 41.010 40.800 -0.103 0.000 0.954 69 D HN 0.590 nan 8.370 nan 0.000 0.455 70 D N -0.158 120.254 120.400 0.020 0.000 2.264 70 D HA -0.100 4.539 4.640 -0.002 0.000 0.208 70 D C 1.666 177.991 176.300 0.042 0.000 0.966 70 D CA 0.269 54.280 54.000 0.018 0.000 0.864 70 D CB -0.264 40.544 40.800 0.014 0.000 0.933 70 D HN 0.208 nan 8.370 nan 0.000 0.499 71 F N 0.988 120.927 119.950 -0.019 0.000 2.416 71 F HA 0.099 4.625 4.527 -0.002 0.000 0.296 71 F C 2.116 177.940 175.800 0.039 0.000 1.099 71 F CA 0.150 58.153 58.000 0.006 0.000 1.427 71 F CB 0.060 39.061 39.000 0.002 0.000 1.079 71 F HN -0.186 nan 8.300 nan 0.000 0.536 72 I N 1.221 121.898 120.570 0.178 0.000 2.113 72 I HA -0.295 3.874 4.170 -0.002 0.000 0.242 72 I C -0.574 175.608 176.117 0.108 0.000 1.064 72 I CA 1.597 62.984 61.300 0.146 0.000 1.320 72 I CB -1.783 36.260 38.000 0.070 0.000 1.028 72 I HN 0.086 nan 8.210 nan 0.000 0.406 73 P HA -0.159 nan 4.420 nan 0.000 0.218 73 P C 1.767 179.028 177.300 -0.065 0.000 1.149 73 P CA 1.087 64.175 63.100 -0.021 0.000 0.817 73 P CB -0.023 31.649 31.700 -0.047 0.000 0.785 74 L N -1.100 120.028 121.223 -0.158 0.000 2.027 74 L HA -0.063 4.275 4.340 -0.002 0.000 0.206 74 L C 2.276 179.076 176.870 -0.117 0.000 1.074 74 L CA 1.693 56.383 54.840 -0.250 0.000 0.745 74 L CB -1.643 40.077 42.059 -0.566 0.000 0.898 74 L HN -0.151 nan 8.230 nan 0.000 0.433 75 F N 0.561 120.436 119.950 -0.124 0.000 2.126 75 F HA -0.237 4.289 4.527 -0.002 0.000 0.299 75 F C 2.032 177.844 175.800 0.019 0.000 1.096 75 F CA 1.948 59.987 58.000 0.064 0.000 1.255 75 F CB -0.290 38.841 39.000 0.218 0.000 0.997 75 F HN 0.210 nan 8.300 nan 0.000 0.479 76 D N -0.609 119.870 120.400 0.132 0.000 2.264 76 D HA -0.071 4.567 4.640 -0.002 0.000 0.208 76 D C 1.443 177.693 176.300 -0.083 0.000 0.966 76 D CA 1.120 55.137 54.000 0.028 0.000 0.864 76 D CB -0.065 40.773 40.800 0.065 0.000 0.933 76 D HN 0.168 nan 8.370 nan 0.000 0.499 77 S N -0.132 115.503 115.700 -0.107 0.000 2.624 77 S HA 0.244 4.713 4.470 -0.002 0.000 0.246 77 S C 1.549 176.044 174.600 -0.174 0.000 1.072 77 S CA -0.324 57.800 58.200 -0.128 0.000 1.045 77 S CB 0.444 63.576 63.200 -0.113 0.000 0.851 77 S HN 0.182 nan 8.310 nan 0.000 0.480 78 L N 2.037 123.136 121.223 -0.207 0.000 2.265 78 L HA -0.087 4.252 4.340 -0.002 0.000 0.215 78 L C 2.754 179.515 176.870 -0.182 0.000 1.117 78 L CA 1.194 55.911 54.840 -0.205 0.000 0.782 78 L CB -0.150 41.788 42.059 -0.201 0.000 0.914 78 L HN 0.490 nan 8.230 nan 0.000 0.441 79 E N 0.271 120.379 120.200 -0.154 0.000 2.418 79 E HA -0.216 4.133 4.350 -0.002 0.000 0.197 79 E C 0.846 177.377 176.600 -0.115 0.000 1.026 79 E CA 0.923 57.255 56.400 -0.113 0.000 0.862 79 E CB -0.084 29.562 29.700 -0.089 0.000 0.799 79 E HN 0.598 nan 8.360 nan 0.000 0.518 80 E N 0.671 120.782 120.200 -0.148 0.000 2.481 80 E HA 0.027 4.376 4.350 -0.002 0.000 0.198 80 E C 1.186 177.663 176.600 -0.204 0.000 1.027 80 E CA 0.665 56.979 56.400 -0.143 0.000 0.900 80 E CB 0.495 30.119 29.700 -0.127 0.000 0.993 80 E HN 0.417 nan 8.360 nan 0.000 0.482 81 T N -2.589 111.774 114.554 -0.318 0.000 3.067 81 T HA 0.163 4.511 4.350 -0.002 0.000 0.257 81 T C 1.544 176.006 174.700 -0.396 0.000 1.105 81 T CA 0.490 62.243 62.100 -0.578 0.000 1.104 81 T CB 0.411 68.497 68.868 -1.303 0.000 0.925 81 T HN 0.194 nan 8.240 nan 0.000 0.498 82 G N 0.685 109.392 108.800 -0.155 0.000 2.164 82 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.212 82 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.212 82 G C 0.768 175.776 174.900 0.179 0.000 1.031 82 G CA -0.070 45.046 45.100 0.028 0.000 0.730 82 G HN 0.942 nan 8.290 nan 0.000 0.501 83 A N -0.607 122.311 122.820 0.163 0.000 2.072 83 A HA 0.401 4.720 4.320 -0.002 0.000 0.216 83 A C 1.386 179.070 177.584 0.166 0.000 1.156 83 A CA 1.646 53.862 52.037 0.298 0.000 0.701 83 A CB -0.050 19.113 19.000 0.272 0.000 0.816 83 A HN 1.112 nan 8.150 nan 0.000 0.458 84 Q N -0.028 119.832 119.800 0.101 0.000 2.239 84 Q HA 0.340 4.679 4.340 -0.002 0.000 0.286 84 Q C 0.941 176.984 176.000 0.072 0.000 1.102 84 Q CA 0.890 56.735 55.803 0.070 0.000 0.936 84 Q CB -0.276 28.488 28.738 0.043 0.000 1.127 84 Q HN 0.951 nan 8.270 nan 0.000 0.380 85 G N 3.266 112.104 108.800 0.063 0.000 2.162 85 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.260 85 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.260 85 G C 0.046 174.984 174.900 0.064 0.000 0.976 85 G CA 0.386 45.519 45.100 0.055 0.000 0.655 85 G HN 0.687 nan 8.290 nan 0.000 0.533 86 R N 0.773 121.325 120.500 0.086 0.000 2.410 86 R HA 0.599 4.938 4.340 -0.002 0.000 0.288 86 R C 0.376 176.707 176.300 0.052 0.000 1.051 86 R CA -0.394 55.757 56.100 0.084 0.000 1.021 86 R CB 0.406 30.788 30.300 0.137 0.000 1.032 86 R HN 0.217 nan 8.270 nan 0.000 0.481 87 K N 2.675 123.097 120.400 0.036 0.000 2.312 87 K HA 0.325 4.644 4.320 -0.002 0.000 0.287 87 K C -0.940 175.660 176.600 0.001 0.000 1.062 87 K CA -0.456 55.844 56.287 0.023 0.000 0.934 87 K CB 1.217 33.730 32.500 0.022 0.000 1.027 87 K HN 0.255 nan 8.250 nan 0.000 0.478 88 V N 1.064 120.984 119.914 0.010 0.000 3.078 88 V HA 0.840 4.958 4.120 -0.002 0.000 0.311 88 V C -0.888 175.243 176.094 0.062 0.000 1.138 88 V CA -1.066 61.238 62.300 0.007 0.000 1.007 88 V CB 1.996 33.823 31.823 0.006 0.000 1.045 88 V HN 0.878 nan 8.190 nan 0.000 0.432 89 A N 0.786 123.683 122.820 0.129 0.000 2.594 89 A HA 0.817 5.135 4.320 -0.002 0.000 0.295 89 A C -1.184 176.641 177.584 0.401 0.000 1.071 89 A CA -0.408 51.783 52.037 0.255 0.000 0.685 89 A CB 1.592 20.741 19.000 0.248 0.000 1.285 89 A HN 0.855 nan 8.150 nan 0.000 0.405 90 C N 0.584 120.132 119.300 0.413 0.000 2.529 90 C HA 0.992 5.451 4.460 -0.002 0.000 0.329 90 C C -0.689 174.411 174.990 0.183 0.000 1.194 90 C CA -0.555 58.605 59.018 0.236 0.000 1.779 90 C CB 0.635 28.419 27.740 0.072 0.000 2.322 90 C HN 0.966 nan 8.230 nan 0.000 0.500 91 F N -0.399 119.458 119.950 -0.155 0.000 2.711 91 F HA 0.951 5.476 4.527 -0.002 0.000 0.313 91 F C -0.234 175.406 175.800 -0.266 0.000 1.141 91 F CA -0.618 57.169 58.000 -0.354 0.000 0.941 91 F CB 1.260 39.928 39.000 -0.553 0.000 1.349 91 F HN 0.947 nan 8.300 nan 0.000 0.464 92 G N -0.376 108.297 108.800 -0.211 0.000 2.387 92 G HA2 0.486 4.444 3.960 -0.002 0.000 0.294 92 G HA3 0.486 4.444 3.960 -0.002 0.000 0.294 92 G C -2.299 172.481 174.900 -0.201 0.000 1.509 92 G CA -0.801 44.130 45.100 -0.282 0.000 0.806 92 G HN 0.964 nan 8.290 nan 0.000 0.546 93 C N -0.425 118.765 119.300 -0.184 0.000 2.399 93 C HA 1.094 5.553 4.460 -0.002 0.000 0.348 93 C C 1.025 175.864 174.990 -0.252 0.000 1.183 93 C CA 0.752 59.679 59.018 -0.152 0.000 2.023 93 C CB 1.059 28.760 27.740 -0.066 0.000 2.361 93 C HN 1.490 nan 8.230 nan 0.000 0.521 94 G N 0.750 109.442 108.800 -0.180 0.000 2.494 94 G HA2 0.594 4.553 3.960 -0.002 0.000 0.308 94 G HA3 0.594 4.553 3.960 -0.002 0.000 0.308 94 G C -2.193 172.771 174.900 0.106 0.000 1.263 94 G CA -0.326 44.660 45.100 -0.190 0.000 0.840 94 G HN 0.644 nan 8.290 nan 0.000 0.479 95 E N -0.418 119.935 120.200 0.256 0.000 2.278 95 E HA 0.385 4.734 4.350 -0.002 0.000 0.272 95 E C 0.560 177.373 176.600 0.356 0.000 0.890 95 E CA -0.285 56.298 56.400 0.305 0.000 0.770 95 E CB 1.994 31.864 29.700 0.284 0.000 1.212 95 E HN 0.481 nan 8.360 nan 0.000 0.415 96 S N 0.571 116.288 115.700 0.028 0.000 2.547 96 S HA -0.162 4.307 4.470 -0.002 0.000 0.235 96 S C 1.746 176.298 174.600 -0.080 0.000 0.980 96 S CA 0.948 59.017 58.200 -0.220 0.000 0.941 96 S CB -0.195 62.696 63.200 -0.514 0.000 0.763 96 S HN 0.463 nan 8.310 nan 0.000 0.532 97 S N -0.118 115.545 115.700 -0.061 0.000 2.447 97 S HA 0.042 4.511 4.470 -0.002 0.000 0.233 97 S C 0.461 174.925 174.600 -0.226 0.000 1.006 97 S CA -0.172 57.927 58.200 -0.169 0.000 0.957 97 S CB -0.769 62.279 63.200 -0.253 0.000 0.773 97 S HN 0.548 nan 8.310 nan 0.000 0.507 98 Y N 2.096 122.414 120.300 0.030 0.000 2.299 98 Y HA 0.296 4.844 4.550 -0.003 0.000 0.335 98 Y C 1.930 177.880 175.900 0.084 0.000 1.287 98 Y CA -0.175 57.960 58.100 0.058 0.000 1.424 98 Y CB 0.381 38.876 38.460 0.059 0.000 1.326 98 Y HN 0.123 nan 8.280 nan 0.000 0.567 99 E N 0.570 120.941 120.200 0.285 0.000 2.051 99 E HA -0.206 4.143 4.350 -0.002 0.000 0.192 99 E C -0.562 176.114 176.600 0.127 0.000 0.991 99 E CA 1.216 57.732 56.400 0.194 0.000 0.799 99 E CB -0.041 29.841 29.700 0.304 0.000 0.748 99 E HN 0.598 nan 8.360 nan 0.000 0.449 100 Y N 0.317 120.686 120.300 0.115 0.000 2.931 100 Y HA 0.195 4.744 4.550 -0.002 0.000 0.330 100 Y C -0.635 175.312 175.900 0.078 0.000 1.115 100 Y CA -1.144 56.998 58.100 0.070 0.000 1.283 100 Y CB 0.027 38.492 38.460 0.008 0.000 1.215 100 Y HN 0.016 nan 8.280 nan 0.000 0.534 101 F N 1.971 121.963 119.950 0.070 0.000 2.571 101 F HA 0.159 4.685 4.527 -0.002 0.000 0.384 101 F C 0.768 176.556 175.800 -0.020 0.000 1.058 101 F CA -0.531 57.482 58.000 0.022 0.000 1.200 101 F CB -0.001 38.999 39.000 -0.000 0.000 1.077 101 F HN 0.634 nan 8.300 nan 0.000 0.558 102 C N 4.982 123.891 119.300 -0.651 0.000 4.028 102 C HA -0.203 4.256 4.460 -0.002 0.000 0.300 102 C C 2.085 176.877 174.990 -0.331 0.000 1.399 102 C CA 0.661 59.315 59.018 -0.607 0.000 2.051 102 C CB -2.549 24.674 27.740 -0.861 0.000 1.318 102 C HN 1.185 nan 8.230 nan 0.000 0.696 103 G N -0.025 108.672 108.800 -0.173 0.000 2.462 103 G HA2 0.048 4.007 3.960 -0.002 0.000 0.220 103 G HA3 0.048 4.007 3.960 -0.002 0.000 0.220 103 G C 1.572 176.386 174.900 -0.143 0.000 1.121 103 G CA 0.951 46.010 45.100 -0.068 0.000 0.758 103 G HN 1.065 nan 8.290 nan 0.000 0.559 104 A N 0.292 122.975 122.820 -0.227 0.000 1.933 104 A HA 0.049 4.368 4.320 -0.002 0.000 0.218 104 A C 2.595 180.037 177.584 -0.236 0.000 1.175 104 A CA 1.762 53.640 52.037 -0.265 0.000 0.628 104 A CB -0.559 18.247 19.000 -0.325 0.000 0.814 104 A HN 0.261 nan 8.150 nan 0.000 0.444 105 V N 0.888 120.658 119.914 -0.239 0.000 2.287 105 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 105 V C 2.171 178.215 176.094 -0.084 0.000 1.053 105 V CA 2.313 64.501 62.300 -0.186 0.000 1.027 105 V CB -0.866 30.833 31.823 -0.207 0.000 0.646 105 V HN 0.530 nan 8.190 nan 0.000 0.447 106 D N 0.562 120.922 120.400 -0.065 0.000 2.123 106 D HA -0.147 4.491 4.640 -0.002 0.000 0.196 106 D C 2.234 178.554 176.300 0.034 0.000 0.992 106 D CA 1.769 55.769 54.000 -0.002 0.000 0.833 106 D CB -0.310 40.500 40.800 0.017 0.000 0.954 106 D HN 0.476 nan 8.370 nan 0.000 0.455 107 A N 0.660 123.484 122.820 0.007 0.000 1.930 107 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 107 A C 2.382 180.111 177.584 0.241 0.000 1.175 107 A CA 0.756 52.840 52.037 0.079 0.000 0.627 107 A CB -0.625 18.334 19.000 -0.068 0.000 0.815 107 A HN 0.162 nan 8.150 nan 0.000 0.443 108 I N -0.484 120.191 120.570 0.176 0.000 2.252 108 I HA -0.235 3.934 4.170 -0.002 0.000 0.245 108 I C 2.484 178.717 176.117 0.194 0.000 1.102 108 I CA 1.423 62.898 61.300 0.291 0.000 1.385 108 I CB -0.378 37.704 38.000 0.137 0.000 1.064 108 I HN 0.397 nan 8.210 nan 0.000 0.414 109 E N 0.494 120.765 120.200 0.119 0.000 2.085 109 E HA -0.308 4.041 4.350 -0.002 0.000 0.194 109 E C 2.094 178.757 176.600 0.105 0.000 0.994 109 E CA 1.586 58.049 56.400 0.105 0.000 0.801 109 E CB -0.144 29.604 29.700 0.080 0.000 0.743 109 E HN 0.514 nan 8.360 nan 0.000 0.453 110 E N 1.347 121.612 120.200 0.109 0.000 2.077 110 E HA -0.249 4.099 4.350 -0.002 0.000 0.193 110 E C 2.080 178.736 176.600 0.094 0.000 0.989 110 E CA 1.235 57.693 56.400 0.098 0.000 0.800 110 E CB 0.021 29.783 29.700 0.102 0.000 0.746 110 E HN 0.016 nan 8.360 nan 0.000 0.452 111 K N 0.308 120.779 120.400 0.119 0.000 2.103 111 K HA -0.077 4.241 4.320 -0.002 0.000 0.204 111 K C 2.296 178.914 176.600 0.030 0.000 1.052 111 K CA 0.793 57.102 56.287 0.037 0.000 0.945 111 K CB -0.013 32.432 32.500 -0.092 0.000 0.722 111 K HN 0.182 nan 8.250 nan 0.000 0.443 112 L N 0.877 122.147 121.223 0.077 0.000 2.056 112 L HA -0.185 4.154 4.340 -0.002 0.000 0.207 112 L C 2.330 179.242 176.870 0.070 0.000 1.078 112 L CA 1.414 56.306 54.840 0.087 0.000 0.749 112 L CB -0.305 41.827 42.059 0.121 0.000 0.901 112 L HN 0.151 nan 8.230 nan 0.000 0.433 113 K N 0.239 120.679 120.400 0.068 0.000 2.032 113 K HA -0.208 4.111 4.320 -0.002 0.000 0.209 113 K C 1.795 178.422 176.600 0.044 0.000 1.048 113 K CA 2.054 58.375 56.287 0.056 0.000 0.927 113 K CB -0.368 32.165 32.500 0.056 0.000 0.712 113 K HN 0.337 nan 8.250 nan 0.000 0.441 114 N N 0.724 119.446 118.700 0.038 0.000 2.205 114 N HA -0.130 4.609 4.740 -0.002 0.000 0.186 114 N C 1.401 176.921 175.510 0.017 0.000 1.015 114 N CA 0.856 53.920 53.050 0.024 0.000 0.862 114 N CB -0.030 38.468 38.487 0.019 0.000 0.986 114 N HN 0.088 nan 8.380 nan 0.000 0.429 115 L N -1.106 120.128 121.223 0.018 0.000 2.591 115 L HA 0.212 4.551 4.340 -0.002 0.000 0.228 115 L C 1.040 177.929 176.870 0.031 0.000 1.133 115 L CA 0.137 54.986 54.840 0.015 0.000 0.880 115 L CB -0.025 42.039 42.059 0.008 0.000 1.033 115 L HN 0.288 nan 8.230 nan 0.000 0.450 116 G N 0.033 108.856 108.800 0.038 0.000 2.131 116 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.201 116 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.201 116 G C 0.311 175.243 174.900 0.053 0.000 1.000 116 G CA -0.092 45.033 45.100 0.040 0.000 0.680 116 G HN 0.445 nan 8.290 nan 0.000 0.514 117 A N -0.319 122.541 122.820 0.067 0.000 2.296 117 A HA 0.686 5.005 4.320 -0.002 0.000 0.264 117 A C 0.518 178.138 177.584 0.061 0.000 1.097 117 A CA 0.512 52.596 52.037 0.078 0.000 0.811 117 A CB 0.523 19.583 19.000 0.101 0.000 1.072 117 A HN 0.774 nan 8.150 nan 0.000 0.495 118 E N 1.152 121.385 120.200 0.055 0.000 2.114 118 E HA 0.370 4.719 4.350 -0.002 0.000 0.266 118 E C -1.027 175.600 176.600 0.045 0.000 0.896 118 E CA -0.643 55.783 56.400 0.044 0.000 0.750 118 E CB 0.468 30.189 29.700 0.035 0.000 1.121 118 E HN 0.472 nan 8.360 nan 0.000 0.413 119 I N 6.431 127.032 120.570 0.051 0.000 2.436 119 I HA -0.031 4.138 4.170 -0.002 0.000 0.289 119 I C 1.458 177.601 176.117 0.043 0.000 1.083 119 I CA 0.086 61.422 61.300 0.060 0.000 1.372 119 I CB 0.836 38.880 38.000 0.074 0.000 1.408 119 I HN 0.526 nan 8.210 nan 0.000 0.516 120 V N 3.171 123.101 119.914 0.027 0.000 2.951 120 V HA 0.072 4.191 4.120 -0.002 0.000 0.255 120 V C 0.630 176.711 176.094 -0.022 0.000 1.088 120 V CA 0.686 62.981 62.300 -0.008 0.000 1.109 120 V CB -0.518 31.280 31.823 -0.041 0.000 0.724 120 V HN 0.767 nan 8.190 nan 0.000 0.471 121 Q N -0.291 119.514 119.800 0.008 0.000 2.435 121 Q HA 0.369 4.707 4.340 -0.002 0.000 0.282 121 Q C -1.573 174.520 176.000 0.155 0.000 1.020 121 Q CA -0.531 55.282 55.803 0.017 0.000 0.820 121 Q CB 1.963 30.603 28.738 -0.163 0.000 1.436 121 Q HN 0.343 nan 8.270 nan 0.000 0.395 122 D N 0.799 121.310 120.400 0.184 0.000 2.423 122 D HA 0.291 4.930 4.640 -0.002 0.000 0.238 122 D C 0.123 176.644 176.300 0.369 0.000 1.142 122 D CA 0.604 54.733 54.000 0.215 0.000 0.884 122 D CB 0.678 41.579 40.800 0.168 0.000 1.199 122 D HN 0.675 nan 8.370 nan 0.000 0.438 123 G N 0.679 109.627 108.800 0.246 0.000 2.491 123 G HA2 0.248 4.207 3.960 -0.002 0.000 0.238 123 G HA3 0.248 4.207 3.960 -0.002 0.000 0.238 123 G C -0.221 174.669 174.900 -0.017 0.000 1.277 123 G CA -0.417 44.791 45.100 0.180 0.000 0.851 123 G HN 0.357 nan 8.290 nan 0.000 0.573 124 L N 1.632 122.586 121.223 -0.449 0.000 2.278 124 L HA 0.499 4.837 4.340 -0.002 0.000 0.287 124 L C 0.441 177.102 176.870 -0.348 0.000 1.072 124 L CA -0.260 54.158 54.840 -0.703 0.000 0.819 124 L CB 0.484 41.633 42.059 -1.517 0.000 1.176 124 L HN 0.494 nan 8.230 nan 0.000 0.435 125 R N 5.935 126.313 120.500 -0.205 0.000 2.360 125 R HA 0.585 4.924 4.340 -0.002 0.000 0.318 125 R C -1.062 175.214 176.300 -0.041 0.000 0.950 125 R CA -0.463 55.515 56.100 -0.202 0.000 0.837 125 R CB 1.319 31.502 30.300 -0.194 0.000 1.165 125 R HN 0.624 nan 8.270 nan 0.000 0.458 126 I N 1.609 122.142 120.570 -0.060 0.000 2.377 126 I HA 0.184 4.353 4.170 -0.002 0.000 0.293 126 I C -0.333 175.901 176.117 0.196 0.000 0.987 126 I CA -0.655 60.685 61.300 0.068 0.000 1.185 126 I CB 1.768 39.774 38.000 0.010 0.000 1.341 126 I HN 0.415 nan 8.210 nan 0.000 0.455 127 D N 4.757 125.309 120.400 0.254 0.000 2.232 127 D HA 0.559 5.198 4.640 -0.002 0.000 0.242 127 D C 0.459 176.814 176.300 0.091 0.000 1.093 127 D CA 0.797 54.943 54.000 0.243 0.000 0.845 127 D CB 1.321 42.150 40.800 0.049 0.000 1.124 127 D HN 0.786 nan 8.370 nan 0.000 0.467 128 G N 4.030 112.874 108.800 0.074 0.000 2.539 128 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.256 128 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.256 128 G C -0.249 174.651 174.900 0.001 0.000 1.233 128 G CA -0.090 45.024 45.100 0.024 0.000 0.936 128 G HN 0.669 nan 8.290 nan 0.000 0.571 129 D N 1.973 122.359 120.400 -0.023 0.000 2.371 129 D HA 0.377 5.016 4.640 -0.002 0.000 0.256 129 D C -0.067 176.192 176.300 -0.069 0.000 1.193 129 D CA -1.283 52.681 54.000 -0.060 0.000 0.881 129 D CB 1.222 41.978 40.800 -0.072 0.000 1.143 129 D HN 0.104 nan 8.370 nan 0.000 0.473 130 P HA -0.071 nan 4.420 nan 0.000 0.221 130 P C 1.020 178.273 177.300 -0.078 0.000 1.150 130 P CA 0.651 63.734 63.100 -0.028 0.000 0.800 130 P CB 0.393 32.145 31.700 0.086 0.000 0.787 131 R N 0.278 120.586 120.500 -0.320 0.000 2.152 131 R HA 0.011 4.350 4.340 -0.002 0.000 0.232 131 R C 2.255 178.506 176.300 -0.082 0.000 1.117 131 R CA 1.345 57.273 56.100 -0.288 0.000 0.981 131 R CB -0.811 29.260 30.300 -0.381 0.000 0.870 131 R HN 0.153 nan 8.270 nan 0.000 0.451 132 A N 0.130 122.911 122.820 -0.064 0.000 2.208 132 A HA 0.264 4.583 4.320 -0.002 0.000 0.209 132 A C 1.479 179.062 177.584 -0.003 0.000 1.161 132 A CA 0.844 52.864 52.037 -0.028 0.000 0.782 132 A CB 0.224 19.205 19.000 -0.031 0.000 0.816 132 A HN 0.277 nan 8.150 nan 0.000 0.477 133 A N -0.724 122.104 122.820 0.014 0.000 2.631 133 A HA 0.383 4.702 4.320 -0.002 0.000 0.294 133 A C 1.423 179.038 177.584 0.051 0.000 1.156 133 A CA 0.166 52.220 52.037 0.028 0.000 0.963 133 A CB -0.371 18.645 19.000 0.025 0.000 1.202 133 A HN 0.413 nan 8.150 nan 0.000 0.523 134 R N 0.302 120.845 120.500 0.071 0.000 2.120 134 R HA -0.151 4.188 4.340 -0.002 0.000 0.234 134 R C 0.870 177.200 176.300 0.049 0.000 1.123 134 R CA 1.995 58.150 56.100 0.093 0.000 0.975 134 R CB -0.079 30.294 30.300 0.123 0.000 0.866 134 R HN 0.436 nan 8.270 nan 0.000 0.446 135 D N 0.603 121.022 120.400 0.032 0.000 2.117 135 D HA -0.148 4.490 4.640 -0.002 0.000 0.198 135 D C 1.239 177.552 176.300 0.023 0.000 0.982 135 D CA 1.188 55.197 54.000 0.016 0.000 0.828 135 D CB -0.224 40.580 40.800 0.005 0.000 0.967 135 D HN 0.351 nan 8.370 nan 0.000 0.464 136 D N 0.537 120.957 120.400 0.032 0.000 2.117 136 D HA -0.092 4.547 4.640 -0.002 0.000 0.197 136 D C 2.353 178.698 176.300 0.075 0.000 0.987 136 D CA 0.491 54.520 54.000 0.048 0.000 0.829 136 D CB 0.072 40.892 40.800 0.034 0.000 0.961 136 D HN 0.279 nan 8.370 nan 0.000 0.460 137 I N 0.861 121.460 120.570 0.049 0.000 2.179 137 I HA -0.225 3.944 4.170 -0.002 0.000 0.242 137 I C 2.593 178.771 176.117 0.102 0.000 1.088 137 I CA 0.643 61.969 61.300 0.043 0.000 1.357 137 I CB -0.199 37.799 38.000 -0.003 0.000 1.051 137 I HN -0.142 nan 8.210 nan 0.000 0.409 138 V N 1.014 120.965 119.914 0.062 0.000 2.343 138 V HA -0.224 3.895 4.120 -0.002 0.000 0.247 138 V C 2.566 178.716 176.094 0.093 0.000 1.051 138 V CA 2.232 64.570 62.300 0.063 0.000 1.036 138 V CB -1.373 30.464 31.823 0.025 0.000 0.654 138 V HN 0.588 nan 8.190 nan 0.000 0.451 139 G N -1.668 107.165 108.800 0.056 0.000 2.418 139 G HA2 -0.321 3.637 3.960 -0.002 0.000 0.217 139 G HA3 -0.321 3.637 3.960 -0.002 0.000 0.217 139 G C 1.374 176.365 174.900 0.153 0.000 1.158 139 G CA 0.746 45.863 45.100 0.029 0.000 0.771 139 G HN 0.618 nan 8.290 nan 0.000 0.545 140 W N 1.733 123.030 121.300 -0.004 0.000 2.358 140 W HA 0.056 4.714 4.660 -0.004 0.000 0.303 140 W C 2.761 179.275 176.519 -0.010 0.000 1.208 140 W CA 2.147 59.491 57.345 -0.002 0.000 1.274 140 W CB -0.135 29.314 29.460 -0.018 0.000 1.138 140 W HN 0.247 nan 8.180 nan 0.000 0.515 141 A N -0.932 121.999 122.820 0.186 0.000 1.933 141 A HA -0.262 4.056 4.320 -0.002 0.000 0.218 141 A C 1.666 179.174 177.584 -0.127 0.000 1.175 141 A CA 2.126 54.138 52.037 -0.042 0.000 0.628 141 A CB -1.306 17.701 19.000 0.012 0.000 0.814 141 A HN 0.504 nan 8.150 nan 0.000 0.444 142 H N 0.213 119.208 119.070 -0.125 0.000 2.290 142 H HA -0.131 4.424 4.556 -0.001 0.000 0.298 142 H C 1.693 176.928 175.328 -0.154 0.000 1.087 142 H CA 2.208 58.184 56.048 -0.119 0.000 1.291 142 H CB -0.073 29.651 29.762 -0.063 0.000 1.369 142 H HN 0.433 nan 8.280 nan 0.000 0.492 143 D N -0.587 119.809 120.400 -0.007 0.000 2.123 143 D HA -0.138 4.500 4.640 -0.002 0.000 0.196 143 D C 2.383 178.533 176.300 -0.250 0.000 0.992 143 D CA 1.255 55.183 54.000 -0.120 0.000 0.833 143 D CB -0.452 40.260 40.800 -0.146 0.000 0.954 143 D HN 0.219 nan 8.370 nan 0.000 0.455 144 V N 0.884 120.531 119.914 -0.445 0.000 2.343 144 V HA -0.213 3.906 4.120 -0.002 0.000 0.247 144 V C 2.483 178.424 176.094 -0.255 0.000 1.051 144 V CA 1.446 63.473 62.300 -0.454 0.000 1.036 144 V CB -0.419 31.015 31.823 -0.649 0.000 0.654 144 V HN 0.133 nan 8.190 nan 0.000 0.451 145 R N 0.294 120.643 120.500 -0.250 0.000 2.081 145 R HA -0.108 4.231 4.340 -0.002 0.000 0.235 145 R C 2.404 178.657 176.300 -0.079 0.000 1.131 145 R CA 1.511 57.516 56.100 -0.159 0.000 0.960 145 R CB -0.729 29.428 30.300 -0.237 0.000 0.856 145 R HN 0.597 nan 8.270 nan 0.000 0.436 146 G N -0.383 108.349 108.800 -0.113 0.000 2.534 146 G HA2 -0.113 3.845 3.960 -0.002 0.000 0.217 146 G HA3 -0.113 3.845 3.960 -0.002 0.000 0.217 146 G C 1.252 176.122 174.900 -0.051 0.000 1.128 146 G CA 0.641 45.699 45.100 -0.070 0.000 0.784 146 G HN 0.389 nan 8.290 nan 0.000 0.542 147 A N 0.124 122.903 122.820 -0.069 0.000 1.997 147 A HA 0.507 4.826 4.320 -0.002 0.000 0.212 147 A C 1.328 178.893 177.584 -0.032 0.000 1.178 147 A CA 0.558 52.562 52.037 -0.054 0.000 0.698 147 A CB -0.123 18.827 19.000 -0.083 0.000 0.842 147 A HN 0.553 nan 8.150 nan 0.000 0.458 148 I N 0.000 120.558 120.570 -0.020 0.000 2.984 148 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 148 I CA 0.000 61.303 61.300 0.005 0.000 1.566 148 I CB 0.000 38.019 38.000 0.031 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494