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 1urm_1_A DATA FIRST_RESID 0 DATA SEQUENCE SAPIKVGDAI PAVEVFEGEP GNKVNLAELF KGKKGVLFGV PGAFTPGSSK DATA SEQUENCE THLPGFVEQA EALKAKGVQV VACLSVNDAF VTGEWGRAHK AEGKVRLLAD DATA SEQUENCE PTGAFGKETD LLLDDSLVSI FGNRRLKRFS MVVQDGIVKA LNVEPDGTGL DATA SEQUENCE TCSLAPNIIS QL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.559 174.600 -0.068 0.000 1.055 0 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 0 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 1 A N 2.876 125.656 122.820 -0.066 0.000 2.546 1 A HA 0.505 4.825 4.320 -0.000 0.000 0.243 1 A C -2.546 174.984 177.584 -0.090 0.000 1.063 1 A CA -0.479 51.518 52.037 -0.066 0.000 0.757 1 A CB -0.794 18.171 19.000 -0.058 0.000 0.991 1 A HN 0.391 nan 8.150 nan 0.000 0.503 2 P HA 0.091 nan 4.420 nan 0.000 0.264 2 P C 0.161 177.393 177.300 -0.114 0.000 1.193 2 P CA 0.067 63.104 63.100 -0.104 0.000 0.763 2 P CB 0.360 32.014 31.700 -0.076 0.000 0.810 3 I N 3.388 123.862 120.570 -0.159 0.000 2.813 3 I HA 0.078 4.247 4.170 -0.000 0.000 0.287 3 I C 0.596 176.650 176.117 -0.105 0.000 1.196 3 I CA 0.287 61.497 61.300 -0.149 0.000 1.421 3 I CB 0.218 38.089 38.000 -0.214 0.000 1.365 3 I HN 0.417 nan 8.210 nan 0.000 0.591 4 K N 5.302 125.657 120.400 -0.075 0.000 2.509 4 K HA 0.448 4.768 4.320 -0.000 0.000 0.266 4 K C -1.379 175.199 176.600 -0.037 0.000 0.987 4 K CA -0.949 55.308 56.287 -0.050 0.000 0.868 4 K CB 1.434 33.910 32.500 -0.040 0.000 1.421 4 K HN 0.302 nan 8.250 nan 0.000 0.444 5 V N 1.378 121.279 119.914 -0.023 0.000 2.644 5 V HA 0.131 4.251 4.120 -0.000 0.000 0.305 5 V C 1.442 177.526 176.094 -0.016 0.000 1.053 5 V CA 2.134 64.425 62.300 -0.015 0.000 1.186 5 V CB 0.066 31.885 31.823 -0.005 0.000 0.895 5 V HN 1.144 nan 8.190 nan 0.000 0.490 6 G N 3.670 112.461 108.800 -0.015 0.000 2.234 6 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.235 6 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.235 6 G C -0.033 174.857 174.900 -0.016 0.000 0.997 6 G CA 0.049 45.141 45.100 -0.013 0.000 0.623 6 G HN 0.669 nan 8.290 nan 0.000 0.514 7 D N 1.332 121.717 120.400 -0.024 0.000 2.339 7 D HA 0.588 5.228 4.640 -0.000 0.000 0.245 7 D C 0.866 177.154 176.300 -0.020 0.000 1.115 7 D CA 0.740 54.724 54.000 -0.027 0.000 0.917 7 D CB 1.210 41.984 40.800 -0.044 0.000 1.192 7 D HN 0.719 nan 8.370 nan 0.000 0.428 8 A N 1.779 124.592 122.820 -0.013 0.000 2.425 8 A HA 0.245 4.565 4.320 -0.000 0.000 0.249 8 A C 0.376 177.964 177.584 0.008 0.000 1.084 8 A CA -0.460 51.578 52.037 0.002 0.000 0.781 8 A CB 0.062 19.067 19.000 0.008 0.000 1.019 8 A HN 0.651 nan 8.150 nan 0.000 0.490 9 I N 4.117 124.705 120.570 0.032 0.000 2.683 9 I HA 0.175 4.344 4.170 -0.000 0.000 0.286 9 I C -1.633 174.541 176.117 0.095 0.000 1.175 9 I CA -1.418 59.931 61.300 0.083 0.000 1.429 9 I CB 0.829 38.888 38.000 0.099 0.000 1.371 9 I HN 0.485 nan 8.210 nan 0.000 0.569 10 P HA 0.057 nan 4.420 nan 0.000 0.271 10 P C -0.968 176.397 177.300 0.110 0.000 1.218 10 P CA -0.414 62.725 63.100 0.064 0.000 0.780 10 P CB 0.839 32.540 31.700 0.002 0.000 0.901 11 A N 3.331 126.188 122.820 0.062 0.000 3.077 11 A HA 0.273 4.592 4.320 -0.000 0.000 0.255 11 A C 0.374 177.983 177.584 0.040 0.000 1.728 11 A CA -0.335 51.732 52.037 0.049 0.000 1.383 11 A CB -1.105 17.909 19.000 0.024 0.000 1.097 11 A HN 0.362 nan 8.150 nan 0.000 0.634 12 V N 1.784 121.746 119.914 0.080 0.000 2.546 12 V HA 0.141 4.261 4.120 -0.000 0.000 0.284 12 V C 0.262 176.341 176.094 -0.024 0.000 1.050 12 V CA -0.535 61.803 62.300 0.064 0.000 0.981 12 V CB 1.317 33.248 31.823 0.180 0.000 0.990 12 V HN 0.651 nan 8.190 nan 0.000 0.474 13 E N 3.740 123.887 120.200 -0.088 0.000 2.259 13 E HA 0.466 4.816 4.350 -0.000 0.000 0.281 13 E C -0.287 176.047 176.600 -0.443 0.000 1.027 13 E CA -0.073 56.174 56.400 -0.256 0.000 0.838 13 E CB 1.899 31.450 29.700 -0.248 0.000 1.066 13 E HN 0.571 nan 8.360 nan 0.000 0.401 14 V N -0.403 119.138 119.914 -0.621 0.000 3.119 14 V HA 0.724 4.843 4.120 -0.000 0.000 0.311 14 V C -0.833 174.630 176.094 -1.052 0.000 1.259 14 V CA -0.947 60.935 62.300 -0.698 0.000 1.067 14 V CB 1.424 33.086 31.823 -0.269 0.000 1.123 14 V HN 0.423 nan 8.190 nan 0.000 0.463 15 F N -0.554 119.355 119.950 -0.068 0.000 2.588 15 F HA 0.780 5.307 4.527 -0.000 0.000 0.314 15 F C -0.180 175.567 175.800 -0.089 0.000 1.069 15 F CA -0.484 57.466 58.000 -0.082 0.000 0.931 15 F CB 2.091 41.033 39.000 -0.098 0.000 1.260 15 F HN 0.752 nan 8.300 nan 0.000 0.465 16 E N 0.476 120.727 120.200 0.084 0.000 2.244 16 E HA 0.487 4.837 4.350 -0.000 0.000 0.260 16 E C 0.510 177.117 176.600 0.011 0.000 0.884 16 E CA 0.184 56.591 56.400 0.012 0.000 0.777 16 E CB 1.412 31.091 29.700 -0.036 0.000 1.197 16 E HN 0.841 nan 8.360 nan 0.000 0.416 17 G N 4.422 113.228 108.800 0.010 0.000 2.550 17 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.233 17 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.233 17 G C -0.087 174.805 174.900 -0.013 0.000 1.170 17 G CA 0.718 45.828 45.100 0.017 0.000 0.693 17 G HN 0.612 nan 8.290 nan 0.000 0.512 18 E N -0.105 120.050 120.200 -0.076 0.000 2.390 18 E HA 0.543 4.893 4.350 -0.000 0.000 0.277 18 E C -2.730 173.704 176.600 -0.277 0.000 0.939 18 E CA -1.867 54.400 56.400 -0.221 0.000 0.769 18 E CB 2.045 31.701 29.700 -0.072 0.000 1.251 18 E HN 0.041 nan 8.360 nan 0.000 0.450 19 P HA -0.075 nan 4.420 nan 0.000 0.221 19 P C 1.102 178.221 177.300 -0.302 0.000 1.145 19 P CA 1.544 64.333 63.100 -0.518 0.000 0.795 19 P CB 0.080 31.414 31.700 -0.611 0.000 0.775 20 G N -1.558 107.163 108.800 -0.133 0.000 2.985 20 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.209 20 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.209 20 G C 0.439 175.384 174.900 0.074 0.000 1.165 20 G CA -0.058 45.035 45.100 -0.012 0.000 0.776 20 G HN 0.217 nan 8.290 nan 0.000 0.541 21 N N 1.761 120.518 118.700 0.096 0.000 2.558 21 N HA 0.245 4.985 4.740 -0.000 0.000 0.233 21 N C -0.371 175.218 175.510 0.133 0.000 1.038 21 N CA 0.063 53.163 53.050 0.085 0.000 0.934 21 N CB 1.255 39.763 38.487 0.035 0.000 1.175 21 N HN 0.239 nan 8.380 nan 0.000 0.512 22 K N 0.786 121.234 120.400 0.081 0.000 2.143 22 K HA 0.529 4.849 4.320 -0.000 0.000 0.272 22 K C -0.450 176.063 176.600 -0.146 0.000 1.001 22 K CA -0.652 55.593 56.287 -0.071 0.000 0.915 22 K CB 1.787 34.266 32.500 -0.034 0.000 1.047 22 K HN 0.061 nan 8.250 nan 0.000 0.458 23 V N 2.592 122.349 119.914 -0.261 0.000 2.577 23 V HA 0.137 4.257 4.120 -0.000 0.000 0.303 23 V C -0.644 175.314 176.094 -0.226 0.000 1.042 23 V CA -1.094 61.080 62.300 -0.209 0.000 0.872 23 V CB 1.786 33.487 31.823 -0.204 0.000 0.998 23 V HN 0.729 nan 8.190 nan 0.000 0.423 24 N N 4.200 122.807 118.700 -0.155 0.000 2.426 24 N HA 0.345 5.085 4.740 -0.000 0.000 0.257 24 N C 0.804 176.267 175.510 -0.079 0.000 1.002 24 N CA -0.272 52.712 53.050 -0.110 0.000 0.942 24 N CB 1.473 39.917 38.487 -0.072 0.000 1.112 24 N HN 0.652 nan 8.380 nan 0.000 0.499 25 L N 2.792 123.992 121.223 -0.038 0.000 2.079 25 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 25 L C 2.191 179.143 176.870 0.138 0.000 1.081 25 L CA 1.466 56.333 54.840 0.045 0.000 0.752 25 L CB -0.400 41.723 42.059 0.106 0.000 0.896 25 L HN 0.648 nan 8.230 nan 0.000 0.433 26 A N -0.493 122.387 122.820 0.100 0.000 1.902 26 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 26 A C 2.212 179.835 177.584 0.065 0.000 1.181 26 A CA 1.448 53.549 52.037 0.105 0.000 0.623 26 A CB -0.296 18.743 19.000 0.065 0.000 0.818 26 A HN 0.316 nan 8.150 nan 0.000 0.443 27 E N -0.551 119.651 120.200 0.003 0.000 2.107 27 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 27 E C 1.950 178.501 176.600 -0.082 0.000 0.982 27 E CA 0.923 57.304 56.400 -0.031 0.000 0.809 27 E CB -0.477 29.194 29.700 -0.049 0.000 0.756 27 E HN 0.519 nan 8.360 nan 0.000 0.459 28 L N -0.214 120.912 121.223 -0.161 0.000 2.083 28 L HA -0.123 4.216 4.340 -0.000 0.000 0.209 28 L C 1.585 178.160 176.870 -0.491 0.000 1.083 28 L CA 1.586 56.199 54.840 -0.378 0.000 0.752 28 L CB -0.289 41.432 42.059 -0.563 0.000 0.899 28 L HN -0.037 nan 8.230 nan 0.000 0.433 29 F N -0.561 119.372 119.950 -0.027 0.000 2.727 29 F HA 0.255 4.782 4.527 -0.001 0.000 0.302 29 F C 1.116 176.912 175.800 -0.006 0.000 1.097 29 F CA -0.371 57.621 58.000 -0.014 0.000 1.330 29 F CB -0.412 38.585 39.000 -0.005 0.000 1.084 29 F HN -0.072 nan 8.300 nan 0.000 0.578 30 K N 0.418 120.873 120.400 0.092 0.000 2.368 30 K HA 0.372 4.692 4.320 -0.000 0.000 0.282 30 K C 1.183 177.808 176.600 0.041 0.000 1.035 30 K CA 0.781 57.105 56.287 0.063 0.000 0.973 30 K CB 0.376 32.894 32.500 0.030 0.000 0.957 30 K HN 0.354 nan 8.250 nan 0.000 0.474 31 G N 3.055 111.882 108.800 0.045 0.000 2.153 31 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.252 31 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.252 31 G C -0.481 174.440 174.900 0.035 0.000 0.994 31 G CA 0.612 45.730 45.100 0.030 0.000 0.698 31 G HN 0.598 nan 8.290 nan 0.000 0.521 32 K N -1.029 119.407 120.400 0.062 0.000 2.536 32 K HA 0.560 4.879 4.320 -0.000 0.000 0.269 32 K C -0.551 176.115 176.600 0.109 0.000 0.965 32 K CA -1.009 55.322 56.287 0.073 0.000 0.860 32 K CB 2.045 34.585 32.500 0.066 0.000 1.423 32 K HN 0.092 nan 8.250 nan 0.000 0.438 33 K N 0.589 121.049 120.400 0.100 0.000 2.185 33 K HA 0.578 4.898 4.320 -0.000 0.000 0.269 33 K C -0.685 176.014 176.600 0.165 0.000 0.987 33 K CA -0.421 55.933 56.287 0.112 0.000 0.865 33 K CB 1.349 33.893 32.500 0.073 0.000 1.090 33 K HN 0.752 nan 8.250 nan 0.000 0.450 34 G N 1.238 110.171 108.800 0.223 0.000 2.725 34 G HA2 0.562 4.521 3.960 -0.000 0.000 0.288 34 G HA3 0.562 4.521 3.960 -0.000 0.000 0.288 34 G C -1.677 173.331 174.900 0.180 0.000 1.399 34 G CA -0.591 44.713 45.100 0.339 0.000 0.859 34 G HN 0.443 nan 8.290 nan 0.000 0.479 35 V N 0.296 120.355 119.914 0.241 0.000 2.540 35 V HA 0.613 4.732 4.120 -0.000 0.000 0.302 35 V C -0.921 175.241 176.094 0.112 0.000 1.035 35 V CA -0.713 61.646 62.300 0.099 0.000 0.873 35 V CB 1.599 33.495 31.823 0.121 0.000 0.992 35 V HN 0.691 nan 8.190 nan 0.000 0.428 36 L N 6.617 127.815 121.223 -0.041 0.000 2.333 36 L HA 0.812 5.151 4.340 -0.000 0.000 0.280 36 L C -0.883 175.943 176.870 -0.073 0.000 1.004 36 L CA -0.149 54.675 54.840 -0.027 0.000 0.820 36 L CB 1.315 43.327 42.059 -0.078 0.000 1.247 36 L HN 0.599 nan 8.230 nan 0.000 0.416 37 F N 2.331 121.963 119.950 -0.530 0.000 2.588 37 F HA 0.984 5.511 4.527 -0.000 0.000 0.314 37 F C -0.031 175.206 175.800 -0.939 0.000 1.069 37 F CA -0.889 56.610 58.000 -0.836 0.000 0.931 37 F CB 1.477 39.971 39.000 -0.844 0.000 1.260 37 F HN 0.615 nan 8.300 nan 0.000 0.465 38 G N 0.974 109.012 108.800 -1.271 0.000 2.448 38 G HA2 0.663 4.623 3.960 -0.000 0.000 0.324 38 G HA3 0.663 4.623 3.960 -0.000 0.000 0.324 38 G C -1.503 173.302 174.900 -0.159 0.000 1.203 38 G CA -0.827 43.834 45.100 -0.730 0.000 0.954 38 G HN 1.321 nan 8.290 nan 0.000 0.480 39 V N -0.317 119.573 119.914 -0.040 0.000 2.914 39 V HA 0.675 4.795 4.120 -0.000 0.000 0.314 39 V C -2.275 173.805 176.094 -0.023 0.000 1.084 39 V CA -2.348 60.009 62.300 0.095 0.000 0.963 39 V CB 2.324 34.251 31.823 0.173 0.000 1.025 39 V HN 0.433 nan 8.190 nan 0.000 0.432 40 P HA 0.195 nan 4.420 nan 0.000 0.218 40 P C 0.590 177.620 177.300 -0.449 0.000 1.149 40 P CA 1.639 64.603 63.100 -0.228 0.000 0.817 40 P CB 0.106 31.711 31.700 -0.158 0.000 0.785 41 G N -1.894 106.695 108.800 -0.352 0.000 2.702 41 G HA2 0.526 4.486 3.960 -0.000 0.000 0.296 41 G HA3 0.526 4.486 3.960 -0.000 0.000 0.296 41 G C -1.345 173.185 174.900 -0.618 0.000 1.463 41 G CA -0.192 44.659 45.100 -0.415 0.000 0.890 41 G HN 0.120 nan 8.290 nan 0.000 0.534 42 A N 0.634 122.975 122.820 -0.799 0.000 2.531 42 A HA 0.561 4.881 4.320 -0.000 0.000 0.236 42 A C 0.813 177.788 177.584 -1.016 0.000 1.062 42 A CA 0.906 51.959 52.037 -1.640 0.000 0.760 42 A CB -0.535 17.953 19.000 -0.855 0.000 0.995 42 A HN 1.736 nan 8.150 nan 0.000 0.501 43 F N -0.870 118.230 119.950 -1.417 0.000 2.871 43 F HA -0.248 4.279 4.527 -0.000 0.000 0.326 43 F C 1.374 177.119 175.800 -0.091 0.000 0.675 43 F CA 1.295 59.088 58.000 -0.346 0.000 1.188 43 F CB -2.591 36.325 39.000 -0.141 0.000 1.567 43 F HN 0.844 nan 8.300 nan 0.000 0.325 44 T N -1.899 112.636 114.554 -0.031 0.000 2.913 44 T HA 0.391 4.741 4.350 -0.000 0.000 0.297 44 T C -1.318 173.482 174.700 0.166 0.000 1.029 44 T CA -1.292 60.877 62.100 0.116 0.000 1.104 44 T CB 1.932 70.877 68.868 0.129 0.000 0.964 44 T HN -0.207 nan 8.240 nan 0.000 0.532 45 P HA 0.008 nan 4.420 nan 0.000 0.214 45 P C 1.912 179.307 177.300 0.159 0.000 1.162 45 P CA 1.272 64.472 63.100 0.166 0.000 0.879 45 P CB -0.418 31.358 31.700 0.126 0.000 0.786 46 G N -0.709 108.173 108.800 0.138 0.000 2.422 46 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.218 46 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.218 46 G C 1.641 176.648 174.900 0.178 0.000 1.146 46 G CA 0.927 46.101 45.100 0.125 0.000 0.769 46 G HN 0.198 nan 8.290 nan 0.000 0.547 47 S N 0.839 116.678 115.700 0.232 0.000 2.382 47 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 47 S C 2.653 177.488 174.600 0.393 0.000 1.027 47 S CA 1.444 59.867 58.200 0.370 0.000 0.991 47 S CB -0.144 63.256 63.200 0.334 0.000 0.823 47 S HN 0.356 nan 8.310 nan 0.000 0.469 48 S N 0.841 116.742 115.700 0.335 0.000 2.425 48 S HA 0.128 4.598 4.470 -0.000 0.000 0.225 48 S C 1.733 176.310 174.600 -0.038 0.000 1.024 48 S CA 0.549 58.860 58.200 0.186 0.000 0.951 48 S CB 0.024 63.499 63.200 0.458 0.000 0.796 48 S HN 0.431 nan 8.310 nan 0.000 0.498 49 K N 0.106 120.560 120.400 0.091 0.000 2.284 49 K HA 0.171 4.491 4.320 -0.000 0.000 0.198 49 K C 1.389 178.012 176.600 0.038 0.000 1.048 49 K CA 0.925 57.258 56.287 0.077 0.000 0.987 49 K CB 0.206 32.767 32.500 0.101 0.000 0.800 49 K HN 0.181 nan 8.250 nan 0.000 0.486 50 T N -1.343 113.244 114.554 0.056 0.000 3.221 50 T HA 0.014 4.363 4.350 -0.000 0.000 0.250 50 T C 1.414 176.163 174.700 0.081 0.000 0.988 50 T CA 0.011 62.139 62.100 0.047 0.000 1.163 50 T CB -0.085 68.811 68.868 0.047 0.000 1.098 50 T HN 0.249 nan 8.240 nan 0.000 0.422 51 H N 0.597 119.679 119.070 0.020 0.000 2.276 51 H HA 0.000 4.556 4.556 -0.001 0.000 0.301 51 H C 2.336 177.695 175.328 0.050 0.000 1.073 51 H CA 1.355 57.429 56.048 0.045 0.000 1.311 51 H CB -0.039 29.815 29.762 0.153 0.000 1.379 51 H HN 0.073 nan 8.280 nan 0.000 0.494 52 L N 1.505 122.781 121.223 0.089 0.000 1.994 52 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 52 L C -1.027 175.786 176.870 -0.094 0.000 1.071 52 L CA 1.508 56.334 54.840 -0.023 0.000 0.745 52 L CB -1.186 40.640 42.059 -0.388 0.000 0.892 52 L HN 0.213 nan 8.230 nan 0.000 0.431 53 P HA -0.091 nan 4.420 nan 0.000 0.218 53 P C 1.711 178.956 177.300 -0.090 0.000 1.148 53 P CA 1.828 64.867 63.100 -0.101 0.000 0.822 53 P CB -0.497 31.158 31.700 -0.075 0.000 0.784 54 G N -0.880 107.845 108.800 -0.125 0.000 2.440 54 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 54 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 54 G C 1.262 175.960 174.900 -0.338 0.000 1.154 54 G CA 0.449 45.408 45.100 -0.235 0.000 0.767 54 G HN 0.159 nan 8.290 nan 0.000 0.552 55 F N 0.369 120.152 119.950 -0.279 0.000 2.234 55 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 55 F C 2.802 178.528 175.800 -0.123 0.000 1.087 55 F CA 0.514 58.354 58.000 -0.267 0.000 1.340 55 F CB -0.269 38.433 39.000 -0.497 0.000 1.031 55 F HN -0.026 nan 8.300 nan 0.000 0.500 56 V N 0.816 120.760 119.914 0.050 0.000 2.307 56 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 56 V C 2.328 178.415 176.094 -0.013 0.000 1.045 56 V CA 2.222 64.533 62.300 0.018 0.000 1.024 56 V CB -0.890 30.928 31.823 -0.008 0.000 0.651 56 V HN 0.436 nan 8.190 nan 0.000 0.449 57 E N -0.049 120.123 120.200 -0.046 0.000 2.106 57 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 57 E C 1.683 178.246 176.600 -0.061 0.000 0.984 57 E CA 1.097 57.465 56.400 -0.052 0.000 0.806 57 E CB -0.292 29.370 29.700 -0.064 0.000 0.750 57 E HN 0.522 nan 8.360 nan 0.000 0.458 58 Q N 0.139 119.883 119.800 -0.093 0.000 2.322 58 Q HA 0.233 4.573 4.340 -0.000 0.000 0.203 58 Q C 1.667 177.645 176.000 -0.036 0.000 0.923 58 Q CA 0.572 56.318 55.803 -0.095 0.000 0.949 58 Q CB 0.835 29.458 28.738 -0.192 0.000 1.039 58 Q HN 0.428 nan 8.270 nan 0.000 0.496 59 A N 1.118 123.935 122.820 -0.005 0.000 1.917 59 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 59 A C 1.899 179.493 177.584 0.017 0.000 1.182 59 A CA 1.726 53.778 52.037 0.026 0.000 0.633 59 A CB -0.122 18.892 19.000 0.024 0.000 0.819 59 A HN 0.272 nan 8.150 nan 0.000 0.448 60 E N -0.160 120.041 120.200 0.001 0.000 2.107 60 E HA 0.086 4.435 4.350 -0.000 0.000 0.191 60 E C 2.209 178.809 176.600 -0.001 0.000 0.982 60 E CA 1.082 57.482 56.400 0.000 0.000 0.809 60 E CB -0.421 29.276 29.700 -0.006 0.000 0.756 60 E HN 0.584 nan 8.360 nan 0.000 0.459 61 A N 0.646 123.459 122.820 -0.011 0.000 1.933 61 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 61 A C 2.133 179.717 177.584 -0.001 0.000 1.175 61 A CA 1.141 53.169 52.037 -0.016 0.000 0.628 61 A CB -0.620 18.358 19.000 -0.038 0.000 0.814 61 A HN 0.189 nan 8.150 nan 0.000 0.444 62 L N -0.915 120.316 121.223 0.014 0.000 2.072 62 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 62 L C 2.518 179.413 176.870 0.041 0.000 1.079 62 L CA 1.549 56.414 54.840 0.043 0.000 0.752 62 L CB -0.400 41.712 42.059 0.087 0.000 0.906 62 L HN 0.297 nan 8.230 nan 0.000 0.436 63 K N 0.244 120.664 120.400 0.033 0.000 2.152 63 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 63 K C 2.150 178.762 176.600 0.020 0.000 1.048 63 K CA 1.326 57.629 56.287 0.027 0.000 0.933 63 K CB -0.289 32.224 32.500 0.020 0.000 0.721 63 K HN 0.294 nan 8.250 nan 0.000 0.447 64 A N 1.316 124.145 122.820 0.014 0.000 2.070 64 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 64 A C 1.441 179.032 177.584 0.013 0.000 1.159 64 A CA 1.309 53.352 52.037 0.010 0.000 0.656 64 A CB -0.003 18.999 19.000 0.003 0.000 0.800 64 A HN 0.057 nan 8.150 nan 0.000 0.453 65 K N -1.261 119.150 120.400 0.019 0.000 2.397 65 K HA 0.240 4.560 4.320 -0.000 0.000 0.202 65 K C 0.977 177.594 176.600 0.028 0.000 1.022 65 K CA 0.618 56.918 56.287 0.022 0.000 1.141 65 K CB 0.105 32.620 32.500 0.025 0.000 0.857 65 K HN 0.705 nan 8.250 nan 0.000 0.514 66 G N 0.957 109.774 108.800 0.029 0.000 2.157 66 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 66 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 66 G C 0.166 175.092 174.900 0.044 0.000 0.979 66 G CA 0.035 45.154 45.100 0.032 0.000 0.650 66 G HN 0.128 nan 8.290 nan 0.000 0.529 67 V N 0.887 120.832 119.914 0.053 0.000 2.479 67 V HA 0.255 4.374 4.120 -0.000 0.000 0.281 67 V C 1.304 177.436 176.094 0.063 0.000 1.031 67 V CA 1.246 63.590 62.300 0.074 0.000 1.038 67 V CB 1.352 33.230 31.823 0.091 0.000 0.981 67 V HN 0.533 nan 8.190 nan 0.000 0.478 68 Q N 3.524 123.363 119.800 0.064 0.000 2.350 68 Q HA 0.318 4.658 4.340 -0.000 0.000 0.225 68 Q C -0.011 176.003 176.000 0.024 0.000 0.878 68 Q CA 0.205 56.031 55.803 0.037 0.000 0.935 68 Q CB 1.634 30.388 28.738 0.027 0.000 1.099 68 Q HN 0.578 nan 8.270 nan 0.000 0.527 69 V N 0.281 120.226 119.914 0.051 0.000 2.808 69 V HA 0.519 4.638 4.120 -0.000 0.000 0.308 69 V C -1.759 174.393 176.094 0.096 0.000 1.099 69 V CA -0.808 61.497 62.300 0.008 0.000 0.920 69 V CB 2.258 34.005 31.823 -0.127 0.000 1.014 69 V HN -0.198 nan 8.190 nan 0.000 0.425 70 V N 5.722 125.669 119.914 0.055 0.000 2.577 70 V HA 0.946 5.065 4.120 -0.000 0.000 0.303 70 V C 0.067 176.162 176.094 0.001 0.000 1.042 70 V CA 0.046 62.402 62.300 0.093 0.000 0.872 70 V CB 1.512 33.413 31.823 0.129 0.000 0.998 70 V HN 1.254 nan 8.190 nan 0.000 0.423 71 A N 3.162 125.962 122.820 -0.033 0.000 2.414 71 A HA 0.769 5.089 4.320 -0.000 0.000 0.306 71 A C -0.806 176.438 177.584 -0.567 0.000 1.054 71 A CA -0.496 51.414 52.037 -0.211 0.000 0.724 71 A CB 1.761 20.675 19.000 -0.144 0.000 1.267 71 A HN 1.005 nan 8.150 nan 0.000 0.418 72 C N 3.556 122.387 119.300 -0.782 0.000 2.298 72 C HA 0.765 5.225 4.460 -0.000 0.000 0.323 72 C C -0.772 173.851 174.990 -0.612 0.000 1.284 72 C CA -0.535 57.713 59.018 -1.284 0.000 1.577 72 C CB -0.358 26.655 27.740 -1.211 0.000 2.249 72 C HN 0.911 nan 8.230 nan 0.000 0.497 73 L N 5.615 126.510 121.223 -0.547 0.000 2.317 73 L HA 0.802 5.142 4.340 -0.000 0.000 0.281 73 L C -0.062 176.701 176.870 -0.179 0.000 1.024 73 L CA 0.742 55.408 54.840 -0.289 0.000 0.810 73 L CB 1.806 43.699 42.059 -0.277 0.000 1.240 73 L HN 0.795 nan 8.230 nan 0.000 0.427 74 S N 2.593 118.236 115.700 -0.095 0.000 2.556 74 S HA 0.593 5.063 4.470 -0.000 0.000 0.271 74 S C -1.307 173.269 174.600 -0.040 0.000 1.135 74 S CA -0.623 57.531 58.200 -0.077 0.000 0.858 74 S CB 1.594 64.725 63.200 -0.115 0.000 1.114 74 S HN 0.348 nan 8.310 nan 0.000 0.468 75 V N 4.556 124.439 119.914 -0.052 0.000 2.287 75 V HA 0.398 4.518 4.120 -0.000 0.000 0.246 75 V C -0.145 175.921 176.094 -0.048 0.000 1.165 75 V CA 0.066 62.349 62.300 -0.027 0.000 1.088 75 V CB -1.080 30.727 31.823 -0.027 0.000 1.242 75 V HN 0.778 nan 8.190 nan 0.000 0.497 76 N N 1.715 120.409 118.700 -0.010 0.000 2.825 76 N HA 0.414 5.153 4.740 -0.000 0.000 0.253 76 N C -1.260 174.270 175.510 0.033 0.000 1.426 76 N CA -0.978 52.076 53.050 0.006 0.000 0.851 76 N CB 1.820 40.304 38.487 -0.005 0.000 1.470 76 N HN 0.653 nan 8.380 nan 0.000 0.517 77 D N -0.428 119.999 120.400 0.046 0.000 2.358 77 D HA 0.412 5.052 4.640 -0.000 0.000 0.244 77 D C 0.539 176.847 176.300 0.012 0.000 1.163 77 D CA -0.716 53.293 54.000 0.016 0.000 0.945 77 D CB 0.864 41.700 40.800 0.061 0.000 1.152 77 D HN 0.521 nan 8.370 nan 0.000 0.451 78 A N 0.456 123.206 122.820 -0.117 0.000 2.066 78 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 78 A C 1.611 179.156 177.584 -0.064 0.000 1.157 78 A CA 0.469 52.444 52.037 -0.103 0.000 0.670 78 A CB -0.897 17.998 19.000 -0.175 0.000 0.804 78 A HN 0.570 nan 8.150 nan 0.000 0.453 79 F N -0.176 119.806 119.950 0.054 0.000 2.102 79 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 79 F C 2.450 178.326 175.800 0.126 0.000 1.105 79 F CA 1.451 59.493 58.000 0.070 0.000 1.239 79 F CB -1.006 38.020 39.000 0.044 0.000 0.991 79 F HN 0.030 nan 8.300 nan 0.000 0.474 80 V N 0.171 120.289 119.914 0.339 0.000 2.261 80 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 80 V C 2.600 178.911 176.094 0.362 0.000 1.047 80 V CA 2.486 64.999 62.300 0.354 0.000 1.015 80 V CB -1.403 30.581 31.823 0.268 0.000 0.642 80 V HN 0.570 nan 8.190 nan 0.000 0.446 81 T N -1.330 113.364 114.554 0.233 0.000 2.788 81 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 81 T C 1.960 176.797 174.700 0.229 0.000 1.044 81 T CA 1.585 63.827 62.100 0.237 0.000 1.139 81 T CB -0.877 68.079 68.868 0.147 0.000 0.867 81 T HN 0.482 nan 8.240 nan 0.000 0.454 82 G N 1.314 110.222 108.800 0.180 0.000 2.418 82 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.217 82 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.217 82 G C 1.697 176.701 174.900 0.173 0.000 1.158 82 G CA 0.535 45.718 45.100 0.139 0.000 0.771 82 G HN 0.481 nan 8.290 nan 0.000 0.545 83 E N -0.360 119.999 120.200 0.264 0.000 2.150 83 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 83 E C 2.036 178.847 176.600 0.351 0.000 0.985 83 E CA 0.553 57.137 56.400 0.307 0.000 0.814 83 E CB -0.245 29.683 29.700 0.380 0.000 0.752 83 E HN 0.624 nan 8.360 nan 0.000 0.466 84 W N 1.927 123.243 121.300 0.027 0.000 2.355 84 W HA -0.072 4.588 4.660 -0.000 0.000 0.309 84 W C 2.313 178.757 176.519 -0.126 0.000 1.206 84 W CA 2.086 59.172 57.345 -0.431 0.000 1.284 84 W CB -0.841 28.179 29.460 -0.734 0.000 1.145 84 W HN 0.056 nan 8.180 nan 0.000 0.502 85 G N 0.267 109.019 108.800 -0.081 0.000 2.440 85 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 85 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 85 G C 1.625 176.446 174.900 -0.131 0.000 1.154 85 G CA 1.097 46.078 45.100 -0.198 0.000 0.767 85 G HN 0.292 nan 8.290 nan 0.000 0.552 86 R N 0.390 120.863 120.500 -0.045 0.000 2.148 86 R HA 0.123 4.463 4.340 -0.000 0.000 0.227 86 R C 2.842 179.092 176.300 -0.083 0.000 1.103 86 R CA 0.909 56.989 56.100 -0.033 0.000 0.983 86 R CB -0.228 30.087 30.300 0.024 0.000 0.874 86 R HN 0.340 nan 8.270 nan 0.000 0.451 87 A N 0.146 122.886 122.820 -0.134 0.000 2.168 87 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 87 A C 0.800 177.991 177.584 -0.654 0.000 1.152 87 A CA 0.994 52.853 52.037 -0.296 0.000 0.716 87 A CB -0.095 18.780 19.000 -0.208 0.000 0.794 87 A HN 0.299 nan 8.150 nan 0.000 0.465 88 H N -0.947 118.014 119.070 -0.183 0.000 2.662 88 H HA 0.153 4.709 4.556 -0.000 0.000 0.268 88 H C -0.261 174.980 175.328 -0.145 0.000 1.152 88 H CA -0.156 55.774 56.048 -0.196 0.000 1.072 88 H CB 0.511 30.053 29.762 -0.365 0.000 1.660 88 H HN 0.224 nan 8.280 nan 0.000 0.584 89 K N 0.393 120.754 120.400 -0.066 0.000 3.148 89 K HA -0.169 4.151 4.320 -0.000 0.000 0.267 89 K C 1.008 177.586 176.600 -0.037 0.000 0.996 89 K CA 0.672 56.934 56.287 -0.042 0.000 0.737 89 K CB -2.045 30.439 32.500 -0.027 0.000 1.308 89 K HN 0.522 nan 8.250 nan 0.000 0.470 90 A N 0.126 122.911 122.820 -0.058 0.000 2.119 90 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 90 A C 0.937 178.494 177.584 -0.046 0.000 1.152 90 A CA 0.559 52.558 52.037 -0.064 0.000 0.708 90 A CB -0.066 18.865 19.000 -0.114 0.000 0.805 90 A HN 0.484 nan 8.150 nan 0.000 0.460 91 E N -0.278 119.899 120.200 -0.039 0.000 2.480 91 E HA 0.267 4.616 4.350 -0.000 0.000 0.258 91 E C 1.186 177.772 176.600 -0.024 0.000 0.984 91 E CA 0.672 57.054 56.400 -0.030 0.000 0.930 91 E CB -0.137 29.549 29.700 -0.022 0.000 0.936 91 E HN 0.687 nan 8.360 nan 0.000 0.466 92 G N 4.257 113.042 108.800 -0.025 0.000 2.179 92 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 92 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 92 G C 0.795 175.687 174.900 -0.013 0.000 0.977 92 G CA 0.613 45.702 45.100 -0.020 0.000 0.641 92 G HN 0.567 nan 8.290 nan 0.000 0.533 93 K N -1.238 119.155 120.400 -0.012 0.000 2.410 93 K HA 0.457 4.777 4.320 -0.000 0.000 0.204 93 K C 0.443 177.054 176.600 0.019 0.000 1.268 93 K CA 0.949 57.239 56.287 0.006 0.000 0.896 93 K CB 0.989 33.491 32.500 0.004 0.000 1.401 93 K HN 0.392 nan 8.250 nan 0.000 0.479 94 V N 3.920 123.831 119.914 -0.004 0.000 2.623 94 V HA 0.327 4.446 4.120 -0.000 0.000 0.304 94 V C -0.610 175.438 176.094 -0.075 0.000 1.054 94 V CA -1.055 61.238 62.300 -0.012 0.000 0.882 94 V CB 2.299 34.140 31.823 0.030 0.000 1.002 94 V HN 0.144 nan 8.190 nan 0.000 0.424 95 R N 4.185 124.624 120.500 -0.102 0.000 2.389 95 R HA 0.428 4.768 4.340 -0.000 0.000 0.295 95 R C -0.950 175.249 176.300 -0.168 0.000 1.075 95 R CA -0.547 55.477 56.100 -0.127 0.000 1.005 95 R CB 0.885 31.098 30.300 -0.146 0.000 0.987 95 R HN 0.382 nan 8.270 nan 0.000 0.452 96 L N 5.438 126.584 121.223 -0.129 0.000 2.272 96 L HA 0.441 4.781 4.340 -0.000 0.000 0.289 96 L C 0.030 176.849 176.870 -0.086 0.000 1.032 96 L CA -0.319 54.452 54.840 -0.114 0.000 0.810 96 L CB 0.906 42.941 42.059 -0.040 0.000 1.205 96 L HN 0.406 nan 8.230 nan 0.000 0.422 97 L N 3.119 124.272 121.223 -0.116 0.000 2.346 97 L HA 0.702 5.042 4.340 -0.000 0.000 0.276 97 L C 0.148 176.991 176.870 -0.045 0.000 1.006 97 L CA -0.612 54.170 54.840 -0.096 0.000 0.817 97 L CB 2.053 44.016 42.059 -0.159 0.000 1.272 97 L HN 0.635 nan 8.230 nan 0.000 0.421 98 A N 1.272 124.106 122.820 0.023 0.000 2.304 98 A HA 0.519 4.839 4.320 -0.000 0.000 0.323 98 A C -0.824 176.844 177.584 0.139 0.000 1.195 98 A CA -0.339 51.743 52.037 0.076 0.000 0.826 98 A CB 0.881 19.943 19.000 0.103 0.000 1.184 98 A HN 0.677 nan 8.150 nan 0.000 0.496 99 D N 3.583 124.045 120.400 0.103 0.000 2.517 99 D HA 0.305 4.944 4.640 -0.000 0.000 0.301 99 D C -1.704 174.672 176.300 0.126 0.000 1.202 99 D CA -1.786 52.295 54.000 0.135 0.000 0.910 99 D CB 1.065 41.921 40.800 0.093 0.000 1.021 99 D HN 0.200 nan 8.370 nan 0.000 0.499 100 P HA -0.118 nan 4.420 nan 0.000 0.218 100 P C 1.070 178.410 177.300 0.065 0.000 1.149 100 P CA 1.168 64.311 63.100 0.071 0.000 0.817 100 P CB -0.023 31.692 31.700 0.025 0.000 0.785 101 T N -5.456 109.152 114.554 0.090 0.000 3.122 101 T HA 0.381 4.730 4.350 -0.000 0.000 0.250 101 T C 1.378 176.121 174.700 0.070 0.000 1.067 101 T CA 0.354 62.496 62.100 0.072 0.000 0.966 101 T CB -1.009 67.904 68.868 0.076 0.000 1.002 101 T HN 0.232 nan 8.240 nan 0.000 0.542 102 G N 0.962 109.812 108.800 0.083 0.000 2.198 102 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.260 102 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.260 102 G C 1.088 176.042 174.900 0.090 0.000 1.025 102 G CA 0.132 45.283 45.100 0.085 0.000 0.769 102 G HN 1.020 nan 8.290 nan 0.000 0.507 103 A N -0.461 122.422 122.820 0.104 0.000 1.908 103 A HA 0.143 4.462 4.320 -0.000 0.000 0.218 103 A C 1.971 179.613 177.584 0.096 0.000 1.181 103 A CA 2.186 54.275 52.037 0.087 0.000 0.627 103 A CB -0.406 18.650 19.000 0.093 0.000 0.818 103 A HN 1.270 nan 8.150 nan 0.000 0.445 104 F N 0.975 120.928 119.950 0.004 0.000 2.113 104 F HA 0.016 4.542 4.527 -0.001 0.000 0.297 104 F C 2.341 178.125 175.800 -0.027 0.000 1.103 104 F CA 1.640 59.635 58.000 -0.009 0.000 1.248 104 F CB -0.720 38.288 39.000 0.013 0.000 0.999 104 F HN 0.199 nan 8.300 nan 0.000 0.475 105 G N 0.117 108.970 108.800 0.088 0.000 2.422 105 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.218 105 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.218 105 G C 1.719 176.548 174.900 -0.118 0.000 1.146 105 G CA 0.849 45.926 45.100 -0.039 0.000 0.769 105 G HN 0.346 nan 8.290 nan 0.000 0.547 106 K N 0.044 120.404 120.400 -0.068 0.000 2.057 106 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 106 K C 2.354 178.881 176.600 -0.123 0.000 1.049 106 K CA 1.347 57.592 56.287 -0.070 0.000 0.931 106 K CB -0.085 32.397 32.500 -0.029 0.000 0.714 106 K HN 0.347 nan 8.250 nan 0.000 0.440 107 E N 0.290 120.386 120.200 -0.172 0.000 2.204 107 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 107 E C 1.330 177.765 176.600 -0.275 0.000 0.989 107 E CA 1.570 57.849 56.400 -0.201 0.000 0.824 107 E CB 0.223 29.796 29.700 -0.210 0.000 0.756 107 E HN 0.370 nan 8.360 nan 0.000 0.477 108 T N -3.084 111.229 114.554 -0.401 0.000 3.044 108 T HA 0.122 4.472 4.350 -0.000 0.000 0.260 108 T C 0.306 174.833 174.700 -0.289 0.000 1.019 108 T CA 0.291 62.132 62.100 -0.432 0.000 0.921 108 T CB 0.156 68.561 68.868 -0.771 0.000 1.053 108 T HN 0.093 nan 8.240 nan 0.000 0.533 109 D N 0.491 120.765 120.400 -0.211 0.000 2.723 109 D HA -0.141 4.498 4.640 -0.000 0.000 0.236 109 D C 0.217 176.439 176.300 -0.130 0.000 1.138 109 D CA 0.379 54.298 54.000 -0.135 0.000 0.676 109 D CB -1.727 39.010 40.800 -0.106 0.000 1.069 109 D HN 0.583 nan 8.370 nan 0.000 0.430 110 L N -0.322 120.808 121.223 -0.155 0.000 2.769 110 L HA 0.278 4.618 4.340 -0.000 0.000 0.240 110 L C 0.909 177.783 176.870 0.007 0.000 1.163 110 L CA -0.384 54.394 54.840 -0.102 0.000 0.962 110 L CB 0.140 42.067 42.059 -0.219 0.000 1.258 110 L HN 0.081 nan 8.230 nan 0.000 0.513 111 L N 0.488 121.712 121.223 0.001 0.000 2.395 111 L HA 0.242 4.581 4.340 -0.000 0.000 0.269 111 L C 0.330 177.223 176.870 0.038 0.000 1.133 111 L CA -0.504 54.357 54.840 0.034 0.000 0.812 111 L CB 0.928 43.000 42.059 0.023 0.000 1.125 111 L HN 0.031 nan 8.230 nan 0.000 0.452 112 L N 1.060 122.315 121.223 0.054 0.000 2.473 112 L HA 0.010 4.350 4.340 -0.000 0.000 0.265 112 L C 0.575 177.475 176.870 0.051 0.000 1.243 112 L CA -0.173 54.703 54.840 0.060 0.000 0.822 112 L CB 0.192 42.301 42.059 0.083 0.000 1.101 112 L HN 0.717 nan 8.230 nan 0.000 0.507 113 D N -1.184 119.247 120.400 0.052 0.000 2.399 113 D HA 0.000 4.640 4.640 -0.000 0.000 0.288 113 D C 0.175 176.508 176.300 0.054 0.000 1.197 113 D CA -0.202 53.824 54.000 0.043 0.000 1.081 113 D CB 0.137 40.958 40.800 0.034 0.000 1.139 113 D HN 0.371 nan 8.370 nan 0.000 0.554 114 D N -1.353 119.074 120.400 0.045 0.000 2.339 114 D HA 0.078 4.718 4.640 -0.000 0.000 0.217 114 D C 1.529 177.861 176.300 0.053 0.000 1.050 114 D CA 0.198 54.227 54.000 0.049 0.000 0.856 114 D CB 0.114 40.934 40.800 0.035 0.000 0.922 114 D HN 0.183 nan 8.370 nan 0.000 0.518 115 S N 0.151 115.883 115.700 0.054 0.000 2.423 115 S HA 0.004 4.473 4.470 -0.000 0.000 0.231 115 S C 1.721 176.348 174.600 0.046 0.000 1.014 115 S CA 0.583 58.810 58.200 0.044 0.000 0.965 115 S CB 0.190 63.415 63.200 0.043 0.000 0.785 115 S HN 0.332 nan 8.310 nan 0.000 0.495 116 L N 0.609 121.884 121.223 0.087 0.000 2.808 116 L HA 0.251 4.591 4.340 -0.000 0.000 0.246 116 L C 1.377 178.312 176.870 0.109 0.000 1.153 116 L CA -0.039 54.852 54.840 0.084 0.000 0.956 116 L CB 0.031 42.212 42.059 0.204 0.000 1.270 116 L HN 0.084 nan 8.230 nan 0.000 0.528 117 V N 0.279 120.256 119.914 0.106 0.000 2.469 117 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 117 V C 2.615 178.741 176.094 0.053 0.000 1.064 117 V CA 2.305 64.668 62.300 0.106 0.000 1.066 117 V CB -0.394 31.474 31.823 0.076 0.000 0.667 117 V HN 0.693 nan 8.190 nan 0.000 0.461 118 S N 0.831 116.535 115.700 0.006 0.000 2.447 118 S HA -0.109 4.360 4.470 -0.000 0.000 0.233 118 S C 1.861 176.424 174.600 -0.062 0.000 1.006 118 S CA 1.567 59.755 58.200 -0.020 0.000 0.957 118 S CB -0.560 62.624 63.200 -0.026 0.000 0.773 118 S HN 0.787 nan 8.310 nan 0.000 0.507 119 I N -4.323 116.161 120.570 -0.144 0.000 3.081 119 I HA 0.377 4.547 4.170 -0.000 0.000 0.274 119 I C 1.569 177.529 176.117 -0.261 0.000 1.178 119 I CA 0.329 61.466 61.300 -0.272 0.000 1.460 119 I CB -0.202 37.524 38.000 -0.456 0.000 1.137 119 I HN 0.047 nan 8.210 nan 0.000 0.443 120 F N 2.025 121.981 119.950 0.009 0.000 2.656 120 F HA 0.463 4.989 4.527 -0.000 0.000 0.291 120 F C 2.101 177.907 175.800 0.010 0.000 1.122 120 F CA 0.484 58.489 58.000 0.009 0.000 1.427 120 F CB 0.160 39.167 39.000 0.012 0.000 1.125 120 F HN 0.303 nan 8.300 nan 0.000 0.583 121 G N 0.625 109.531 108.800 0.178 0.000 2.217 121 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 121 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 121 G C -0.005 174.955 174.900 0.100 0.000 0.990 121 G CA 0.336 45.501 45.100 0.109 0.000 0.627 121 G HN 0.581 nan 8.290 nan 0.000 0.522 122 N N -1.784 116.996 118.700 0.133 0.000 3.339 122 N HA 0.461 5.201 4.740 -0.000 0.000 0.275 122 N C -0.879 174.694 175.510 0.105 0.000 1.514 122 N CA -1.052 52.054 53.050 0.094 0.000 0.879 122 N CB 0.276 38.802 38.487 0.065 0.000 1.557 122 N HN 0.223 nan 8.380 nan 0.000 0.524 123 R N 0.320 120.860 120.500 0.067 0.000 2.210 123 R HA 0.428 4.768 4.340 -0.000 0.000 0.338 123 R C -0.096 176.215 176.300 0.017 0.000 1.062 123 R CA -0.721 55.413 56.100 0.058 0.000 0.902 123 R CB 0.615 30.943 30.300 0.047 0.000 1.050 123 R HN 0.316 nan 8.270 nan 0.000 0.461 124 R N 2.066 122.549 120.500 -0.028 0.000 2.546 124 R HA 0.320 4.660 4.340 -0.000 0.000 0.266 124 R C 0.374 176.660 176.300 -0.023 0.000 1.086 124 R CA -0.922 55.107 56.100 -0.118 0.000 1.160 124 R CB 0.465 30.523 30.300 -0.404 0.000 1.138 124 R HN 0.435 nan 8.270 nan 0.000 0.567 125 L N 1.882 123.107 121.223 0.004 0.000 2.456 125 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 125 L C 0.851 177.795 176.870 0.123 0.000 1.189 125 L CA 0.242 55.154 54.840 0.119 0.000 0.846 125 L CB 0.265 42.458 42.059 0.223 0.000 1.111 125 L HN 0.229 nan 8.230 nan 0.000 0.475 126 K N 2.673 123.178 120.400 0.176 0.000 2.414 126 K HA 0.073 4.393 4.320 -0.000 0.000 0.272 126 K C 0.093 176.868 176.600 0.293 0.000 0.993 126 K CA -0.166 56.237 56.287 0.194 0.000 0.964 126 K CB 0.369 32.974 32.500 0.174 0.000 0.925 126 K HN 0.435 nan 8.250 nan 0.000 0.487 127 R N 3.079 123.701 120.500 0.203 0.000 2.401 127 R HA 0.141 4.481 4.340 -0.000 0.000 0.299 127 R C -0.852 175.617 176.300 0.281 0.000 1.064 127 R CA 0.065 56.277 56.100 0.187 0.000 1.000 127 R CB 0.125 30.462 30.300 0.063 0.000 0.973 127 R HN 0.535 nan 8.270 nan 0.000 0.438 128 F N 0.374 120.459 119.950 0.226 0.000 2.686 128 F HA 0.598 5.124 4.527 -0.001 0.000 0.311 128 F C -1.524 174.444 175.800 0.281 0.000 1.128 128 F CA -0.978 57.140 58.000 0.196 0.000 0.946 128 F CB 1.395 40.487 39.000 0.153 0.000 1.336 128 F HN 0.453 nan 8.300 nan 0.000 0.457 129 S N 1.928 117.865 115.700 0.394 0.000 2.564 129 S HA 0.892 5.361 4.470 -0.000 0.000 0.274 129 S C -1.086 173.742 174.600 0.381 0.000 1.124 129 S CA -0.794 57.584 58.200 0.297 0.000 0.869 129 S CB 1.997 65.371 63.200 0.291 0.000 1.105 129 S HN 1.270 nan 8.310 nan 0.000 0.472 130 M N 0.485 120.249 119.600 0.273 0.000 2.470 130 M HA 0.713 5.193 4.480 -0.000 0.000 0.285 130 M C -1.830 174.502 176.300 0.054 0.000 1.213 130 M CA -1.011 54.390 55.300 0.169 0.000 0.901 130 M CB 1.898 34.593 32.600 0.160 0.000 1.718 130 M HN 0.339 nan 8.290 nan 0.000 0.469 131 V N 2.754 122.684 119.914 0.028 0.000 2.407 131 V HA 0.577 4.696 4.120 -0.000 0.000 0.278 131 V C -0.360 175.687 176.094 -0.080 0.000 1.037 131 V CA -0.567 61.727 62.300 -0.009 0.000 0.900 131 V CB 1.511 33.349 31.823 0.024 0.000 0.983 131 V HN 0.706 nan 8.190 nan 0.000 0.459 132 V N 5.100 124.916 119.914 -0.164 0.000 2.444 132 V HA 0.477 4.596 4.120 -0.000 0.000 0.294 132 V C -0.298 175.763 176.094 -0.055 0.000 1.022 132 V CA -0.571 61.603 62.300 -0.210 0.000 0.850 132 V CB 1.555 33.016 31.823 -0.603 0.000 0.992 132 V HN 0.927 nan 8.190 nan 0.000 0.426 133 Q N 3.168 122.963 119.800 -0.009 0.000 2.339 133 Q HA 0.335 4.674 4.340 -0.000 0.000 0.268 133 Q C -0.283 175.743 176.000 0.045 0.000 1.027 133 Q CA -0.462 55.361 55.803 0.034 0.000 0.759 133 Q CB 0.991 29.744 28.738 0.024 0.000 1.244 133 Q HN 0.855 nan 8.270 nan 0.000 0.464 134 D N 3.378 123.822 120.400 0.075 0.000 2.697 134 D HA -0.220 4.420 4.640 -0.000 0.000 0.235 134 D C 0.658 176.999 176.300 0.069 0.000 1.167 134 D CA 2.077 56.120 54.000 0.072 0.000 0.656 134 D CB -1.097 39.730 40.800 0.046 0.000 1.025 134 D HN 1.072 nan 8.370 nan 0.000 0.419 135 G N -1.068 107.790 108.800 0.097 0.000 2.179 135 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 135 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 135 G C 0.306 175.224 174.900 0.030 0.000 0.977 135 G CA 0.299 45.450 45.100 0.086 0.000 0.641 135 G HN 0.525 nan 8.290 nan 0.000 0.533 136 I N 1.433 122.008 120.570 0.010 0.000 2.377 136 I HA 0.411 4.580 4.170 -0.000 0.000 0.293 136 I C 0.876 176.975 176.117 -0.030 0.000 0.987 136 I CA -1.307 59.989 61.300 -0.007 0.000 1.185 136 I CB 1.586 39.587 38.000 0.001 0.000 1.341 136 I HN -0.123 nan 8.210 nan 0.000 0.455 137 V N 7.785 127.679 119.914 -0.034 0.000 2.446 137 V HA 0.090 4.209 4.120 -0.000 0.000 0.276 137 V C 1.395 177.477 176.094 -0.021 0.000 1.030 137 V CA 0.008 62.285 62.300 -0.039 0.000 1.033 137 V CB 0.243 32.046 31.823 -0.033 0.000 0.993 137 V HN 0.675 nan 8.190 nan 0.000 0.477 138 K N 3.172 123.562 120.400 -0.016 0.000 2.370 138 K HA 0.472 4.792 4.320 -0.000 0.000 0.194 138 K C 0.372 176.977 176.600 0.009 0.000 1.070 138 K CA 0.611 56.897 56.287 -0.002 0.000 0.998 138 K CB 1.269 33.771 32.500 0.003 0.000 0.911 138 K HN 0.733 nan 8.250 nan 0.000 0.533 139 A N 1.026 123.856 122.820 0.016 0.000 2.566 139 A HA 0.631 4.951 4.320 -0.000 0.000 0.297 139 A C -2.007 175.608 177.584 0.051 0.000 1.059 139 A CA -0.697 51.360 52.037 0.033 0.000 0.691 139 A CB 1.425 20.451 19.000 0.043 0.000 1.282 139 A HN 0.057 nan 8.150 nan 0.000 0.401 140 L N 1.521 122.780 121.223 0.060 0.000 2.476 140 L HA 0.643 4.983 4.340 -0.000 0.000 0.269 140 L C -1.509 175.421 176.870 0.100 0.000 0.965 140 L CA -0.285 54.605 54.840 0.085 0.000 0.845 140 L CB 1.747 43.827 42.059 0.035 0.000 1.259 140 L HN 0.702 nan 8.230 nan 0.000 0.403 141 N N 4.039 122.836 118.700 0.161 0.000 2.442 141 N HA 0.697 5.437 4.740 -0.000 0.000 0.274 141 N C -1.479 174.153 175.510 0.204 0.000 1.002 141 N CA -0.574 52.566 53.050 0.150 0.000 0.910 141 N CB 2.422 40.998 38.487 0.147 0.000 1.244 141 N HN 0.296 nan 8.380 nan 0.000 0.492 142 V N 1.545 121.548 119.914 0.147 0.000 2.448 142 V HA 0.257 4.377 4.120 -0.000 0.000 0.295 142 V C 0.047 176.208 176.094 0.111 0.000 1.025 142 V CA -0.930 61.469 62.300 0.166 0.000 0.859 142 V CB 1.549 33.438 31.823 0.109 0.000 0.988 142 V HN 0.575 nan 8.190 nan 0.000 0.431 143 E N 5.882 126.148 120.200 0.111 0.000 2.480 143 E HA 0.036 4.386 4.350 -0.000 0.000 0.258 143 E C -1.580 175.054 176.600 0.056 0.000 0.984 143 E CA -1.386 55.051 56.400 0.062 0.000 0.930 143 E CB 1.029 30.756 29.700 0.045 0.000 0.936 143 E HN 0.397 nan 8.360 nan 0.000 0.466 144 P HA -0.164 nan 4.420 nan 0.000 0.218 144 P C 0.589 177.910 177.300 0.034 0.000 1.148 144 P CA 1.317 64.437 63.100 0.034 0.000 0.822 144 P CB 0.234 31.949 31.700 0.025 0.000 0.784 145 D N -2.514 117.907 120.400 0.035 0.000 2.368 145 D HA 0.146 4.785 4.640 -0.000 0.000 0.218 145 D C 1.442 177.773 176.300 0.051 0.000 1.112 145 D CA 0.242 54.265 54.000 0.038 0.000 0.834 145 D CB -0.727 40.092 40.800 0.032 0.000 0.953 145 D HN 0.207 nan 8.370 nan 0.000 0.505 146 G N 0.501 109.337 108.800 0.060 0.000 2.284 146 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.261 146 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.261 146 G C 1.144 176.094 174.900 0.083 0.000 0.997 146 G CA 1.316 46.463 45.100 0.079 0.000 0.621 146 G HN 0.803 nan 8.290 nan 0.000 0.534 147 T N -2.402 112.192 114.554 0.067 0.000 3.041 147 T HA 0.560 4.910 4.350 -0.000 0.000 0.276 147 T C 1.458 176.179 174.700 0.037 0.000 0.948 147 T CA 1.058 63.199 62.100 0.068 0.000 0.885 147 T CB 0.589 69.515 68.868 0.095 0.000 1.175 147 T HN 1.426 nan 8.240 nan 0.000 0.529 148 G N 1.360 110.171 108.800 0.019 0.000 2.570 148 G HA2 0.584 4.544 3.960 -0.000 0.000 0.276 148 G HA3 0.584 4.544 3.960 -0.000 0.000 0.276 148 G C -0.566 174.307 174.900 -0.046 0.000 1.346 148 G CA -0.794 44.305 45.100 -0.001 0.000 1.034 148 G HN 0.462 nan 8.290 nan 0.000 0.512 149 L N 1.127 122.321 121.223 -0.049 0.000 2.488 149 L HA 0.332 4.672 4.340 -0.000 0.000 0.250 149 L C 0.809 177.641 176.870 -0.065 0.000 1.280 149 L CA -0.310 54.478 54.840 -0.087 0.000 0.929 149 L CB 1.057 43.084 42.059 -0.054 0.000 1.200 149 L HN 0.879 nan 8.230 nan 0.000 0.495 150 T N -4.435 110.080 114.554 -0.064 0.000 3.025 150 T HA -0.030 4.320 4.350 -0.000 0.000 0.142 150 T C 1.605 176.286 174.700 -0.031 0.000 0.865 150 T CA 0.642 62.719 62.100 -0.038 0.000 0.837 150 T CB -0.177 68.680 68.868 -0.017 0.000 1.934 150 T HN 0.373 nan 8.240 nan 0.000 0.331 151 C N 3.079 122.375 119.300 -0.006 0.000 2.437 151 C HA 0.250 4.710 4.460 -0.000 0.000 0.283 151 C C 2.756 177.774 174.990 0.047 0.000 1.424 151 C CA 0.646 59.675 59.018 0.019 0.000 1.782 151 C CB -2.005 25.756 27.740 0.036 0.000 1.833 151 C HN 0.771 nan 8.230 nan 0.000 0.532 152 S N 0.094 115.814 115.700 0.033 0.000 2.575 152 S HA 0.327 4.797 4.470 -0.000 0.000 0.215 152 S C 0.429 175.157 174.600 0.213 0.000 0.966 152 S CA -0.218 58.053 58.200 0.117 0.000 0.911 152 S CB -0.514 62.717 63.200 0.050 0.000 0.780 152 S HN 0.699 nan 8.310 nan 0.000 0.514 153 L N 0.830 122.076 121.223 0.040 0.000 2.439 153 L HA 0.472 4.812 4.340 -0.000 0.000 0.261 153 L C 1.903 178.622 176.870 -0.252 0.000 1.153 153 L CA -0.252 54.575 54.840 -0.023 0.000 0.808 153 L CB 0.266 42.266 42.059 -0.098 0.000 1.126 153 L HN 0.226 nan 8.230 nan 0.000 0.460 154 A N 2.608 124.940 122.820 -0.813 0.000 1.892 154 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 154 A C -0.362 176.949 177.584 -0.455 0.000 1.188 154 A CA 1.748 53.083 52.037 -1.170 0.000 0.631 154 A CB -1.694 16.436 19.000 -1.450 0.000 0.822 154 A HN 0.710 nan 8.150 nan 0.000 0.447 155 P HA -0.158 nan 4.420 nan 0.000 0.216 155 P C 1.261 178.498 177.300 -0.106 0.000 1.150 155 P CA 1.550 64.549 63.100 -0.169 0.000 0.837 155 P CB -0.135 31.485 31.700 -0.133 0.000 0.786 156 N N -0.701 117.947 118.700 -0.087 0.000 2.244 156 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 156 N C 1.539 177.046 175.510 -0.005 0.000 1.016 156 N CA 0.838 53.869 53.050 -0.032 0.000 0.866 156 N CB -0.781 37.701 38.487 -0.008 0.000 0.980 156 N HN 0.055 nan 8.380 nan 0.000 0.430 157 I N -0.411 120.160 120.570 0.003 0.000 2.716 157 I HA -0.038 4.131 4.170 -0.000 0.000 0.259 157 I C 1.610 177.746 176.117 0.032 0.000 1.172 157 I CA 0.365 61.699 61.300 0.057 0.000 1.478 157 I CB 0.073 38.163 38.000 0.149 0.000 1.104 157 I HN 0.134 nan 8.210 nan 0.000 0.439 158 I N 0.108 120.673 120.570 -0.007 0.000 2.163 158 I HA -0.359 3.811 4.170 -0.000 0.000 0.243 158 I C 2.717 178.834 176.117 -0.001 0.000 1.085 158 I CA 1.701 62.996 61.300 -0.009 0.000 1.347 158 I CB -0.388 37.588 38.000 -0.041 0.000 1.044 158 I HN 0.293 nan 8.210 nan 0.000 0.408 159 S N 0.430 116.126 115.700 -0.007 0.000 2.407 159 S HA -0.291 4.178 4.470 -0.000 0.000 0.235 159 S C 1.817 176.423 174.600 0.009 0.000 1.036 159 S CA 1.749 59.948 58.200 -0.001 0.000 1.013 159 S CB -0.290 62.908 63.200 -0.004 0.000 0.820 159 S HN 0.576 nan 8.310 nan 0.000 0.476 160 Q N -0.195 119.616 119.800 0.019 0.000 2.319 160 Q HA 0.395 4.735 4.340 -0.000 0.000 0.202 160 Q C 0.247 176.263 176.000 0.027 0.000 0.896 160 Q CA -0.209 55.608 55.803 0.025 0.000 0.942 160 Q CB 0.316 29.075 28.738 0.036 0.000 1.083 160 Q HN 0.506 nan 8.270 nan 0.000 0.510 161 L N 0.000 121.240 121.223 0.027 0.000 2.949 161 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 161 L CA 0.000 54.858 54.840 0.029 0.000 0.813 161 L CB 0.000 42.080 42.059 0.035 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502