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 1mxz_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.614 176.600 0.024 0.000 0.988 4 K CA 0.000 56.295 56.287 0.013 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 5 T N 1.289 115.859 114.554 0.027 0.000 2.853 5 T HA 0.215 4.565 4.350 0.000 0.000 0.298 5 T C -0.036 174.678 174.700 0.024 0.000 0.978 5 T CA -0.445 61.683 62.100 0.048 0.000 1.152 5 T CB 0.204 69.093 68.868 0.034 0.000 0.914 5 T HN 0.237 nan 8.240 nan 0.000 0.539 6 V N 5.076 125.010 119.914 0.032 0.000 2.508 6 V HA 0.110 4.230 4.120 0.000 0.000 0.281 6 V C 0.485 176.590 176.094 0.017 0.000 1.041 6 V CA -0.503 61.752 62.300 -0.075 0.000 1.016 6 V CB 1.078 32.683 31.823 -0.362 0.000 0.984 6 V HN 0.654 nan 8.190 nan 0.000 0.478 7 V N 6.636 126.536 119.914 -0.022 0.000 2.408 7 V HA 0.216 4.336 4.120 0.000 0.000 0.267 7 V C 0.145 176.236 176.094 -0.005 0.000 1.047 7 V CA -0.292 62.012 62.300 0.008 0.000 0.937 7 V CB 1.341 33.158 31.823 -0.009 0.000 0.999 7 V HN 0.611 nan 8.190 nan 0.000 0.472 8 V N 4.493 124.432 119.914 0.042 0.000 2.383 8 V HA 0.336 4.456 4.120 0.000 0.000 0.275 8 V C 0.493 176.576 176.094 -0.019 0.000 1.036 8 V CA -0.165 62.143 62.300 0.013 0.000 0.889 8 V CB 1.697 33.559 31.823 0.065 0.000 0.985 8 V HN 0.901 nan 8.190 nan 0.000 0.459 9 T N 3.933 118.459 114.554 -0.048 0.000 2.795 9 T HA 0.599 4.949 4.350 0.000 0.000 0.282 9 T C -0.207 174.440 174.700 -0.088 0.000 0.980 9 T CA 0.051 62.112 62.100 -0.066 0.000 1.012 9 T CB 1.264 70.095 68.868 -0.062 0.000 0.936 9 T HN 0.925 nan 8.240 nan 0.000 0.457 10 T N 3.591 118.071 114.554 -0.123 0.000 2.654 10 T HA 0.716 5.066 4.350 0.000 0.000 0.289 10 T C -1.620 172.966 174.700 -0.189 0.000 1.062 10 T CA -0.688 61.323 62.100 -0.148 0.000 1.041 10 T CB 1.155 69.930 68.868 -0.155 0.000 1.417 10 T HN 0.676 nan 8.240 nan 0.000 0.510 11 I N 1.203 121.648 120.570 -0.208 0.000 2.769 11 I HA 0.520 4.691 4.170 0.000 0.000 0.298 11 I C -1.120 174.902 176.117 -0.157 0.000 1.128 11 I CA -1.279 59.883 61.300 -0.230 0.000 1.031 11 I CB 1.792 39.544 38.000 -0.413 0.000 1.235 11 I HN 0.576 nan 8.210 nan 0.000 0.423 12 L N 6.045 127.199 121.223 -0.115 0.000 2.462 12 L HA 0.251 4.591 4.340 0.000 0.000 0.283 12 L C -0.640 176.222 176.870 -0.014 0.000 1.166 12 L CA 0.362 55.171 54.840 -0.052 0.000 0.964 12 L CB -0.316 41.736 42.059 -0.011 0.000 1.294 12 L HN 0.474 nan 8.230 nan 0.000 0.449 13 E N 1.848 122.053 120.200 0.008 0.000 2.283 13 E HA 0.268 4.618 4.350 0.000 0.000 0.258 13 E C -0.918 175.708 176.600 0.044 0.000 0.893 13 E CA -0.324 56.121 56.400 0.076 0.000 0.798 13 E CB 1.379 31.169 29.700 0.149 0.000 1.242 13 E HN 0.306 nan 8.360 nan 0.000 0.414 14 S N 5.503 121.180 115.700 -0.038 0.000 2.564 14 S HA 0.224 4.694 4.470 0.000 0.000 0.278 14 S C -1.827 172.401 174.600 -0.620 0.000 1.333 14 S CA -0.772 57.278 58.200 -0.251 0.000 1.048 14 S CB 0.891 64.030 63.200 -0.101 0.000 0.900 14 S HN 0.524 nan 8.310 nan 0.000 0.505 15 P HA 0.176 nan 4.420 nan 0.000 0.263 15 P C 0.002 176.818 177.300 -0.807 0.000 1.448 15 P CA -0.001 62.508 63.100 -0.986 0.000 0.983 15 P CB 0.019 30.951 31.700 -1.281 0.000 1.481 16 Y N 0.296 120.357 120.300 -0.398 0.000 2.133 16 Y HA -0.025 4.526 4.550 0.000 0.000 0.287 16 Y C 1.464 177.201 175.900 -0.271 0.000 1.134 16 Y CA 1.195 59.163 58.100 -0.220 0.000 1.133 16 Y CB -0.290 38.119 38.460 -0.084 0.000 0.987 16 Y HN -0.244 nan 8.280 nan 0.000 0.502 17 V N 1.158 121.026 119.914 -0.076 0.000 2.668 17 V HA 0.379 4.499 4.120 0.000 0.000 0.304 17 V C -0.689 175.359 176.094 -0.076 0.000 1.071 17 V CA -0.885 61.345 62.300 -0.117 0.000 0.894 17 V CB 1.767 33.511 31.823 -0.130 0.000 1.008 17 V HN 0.078 nan 8.190 nan 0.000 0.425 18 M N 4.697 124.276 119.600 -0.036 0.000 2.484 18 M HA 0.611 5.091 4.480 0.000 0.000 0.289 18 M C -0.788 175.589 176.300 0.129 0.000 1.206 18 M CA -0.790 54.527 55.300 0.029 0.000 0.892 18 M CB 2.458 35.042 32.600 -0.027 0.000 1.712 18 M HN 0.612 nan 8.290 nan 0.000 0.462 19 M N 2.838 122.514 119.600 0.125 0.000 2.184 19 M HA 0.302 4.782 4.480 0.000 0.000 0.351 19 M C -0.651 175.622 176.300 -0.044 0.000 1.395 19 M CA 0.354 55.684 55.300 0.050 0.000 1.117 19 M CB 0.285 32.918 32.600 0.054 0.000 1.708 19 M HN 0.425 nan 8.290 nan 0.000 0.468 20 K N 3.845 124.134 120.400 -0.185 0.000 2.436 20 K HA 0.014 4.334 4.320 0.000 0.000 0.275 20 K C -0.271 176.258 176.600 -0.119 0.000 0.999 20 K CA 0.012 56.117 56.287 -0.304 0.000 0.980 20 K CB 0.357 32.310 32.500 -0.912 0.000 0.919 20 K HN 0.613 nan 8.250 nan 0.000 0.484 21 K N 2.967 123.359 120.400 -0.013 0.000 2.491 21 K HA -0.173 4.147 4.320 0.000 0.000 0.279 21 K C -0.279 176.452 176.600 0.219 0.000 1.026 21 K CA 0.459 56.797 56.287 0.085 0.000 1.070 21 K CB 0.074 32.616 32.500 0.069 0.000 0.887 21 K HN 0.574 nan 8.250 nan 0.000 0.481 22 N N 2.640 121.428 118.700 0.146 0.000 2.741 22 N HA -0.201 4.539 4.740 0.000 0.000 0.250 22 N C -0.730 174.835 175.510 0.090 0.000 1.115 22 N CA 1.019 54.131 53.050 0.104 0.000 0.724 22 N CB -1.343 37.179 38.487 0.058 0.000 1.090 22 N HN 0.665 nan 8.380 nan 0.000 0.558 23 H N -0.311 118.731 119.070 -0.047 0.000 2.652 23 H HA 0.195 4.752 4.556 0.000 0.000 0.274 23 H C 1.275 176.546 175.328 -0.096 0.000 1.021 23 H CA 0.166 56.168 56.048 -0.077 0.000 1.187 23 H CB 0.526 30.222 29.762 -0.110 0.000 1.505 23 H HN 0.193 nan 8.280 nan 0.000 0.530 24 E N 0.213 120.432 120.200 0.031 0.000 2.171 24 E HA -0.175 4.175 4.350 0.000 0.000 0.197 24 E C 1.182 177.770 176.600 -0.019 0.000 0.997 24 E CA 1.281 57.679 56.400 -0.004 0.000 0.810 24 E CB -0.110 29.596 29.700 0.009 0.000 0.738 24 E HN 0.508 nan 8.360 nan 0.000 0.467 25 M N -0.243 119.340 119.600 -0.029 0.000 2.428 25 M HA 0.145 4.625 4.480 0.000 0.000 0.239 25 M C 0.328 176.599 176.300 -0.049 0.000 1.121 25 M CA -0.002 55.276 55.300 -0.035 0.000 1.019 25 M CB 0.390 32.969 32.600 -0.035 0.000 1.485 25 M HN 0.002 nan 8.290 nan 0.000 0.484 26 L N 0.394 121.577 121.223 -0.067 0.000 2.682 26 L HA 0.259 4.599 4.340 0.000 0.000 0.209 26 L C 0.209 177.048 176.870 -0.051 0.000 1.195 26 L CA -0.419 54.377 54.840 -0.073 0.000 0.869 26 L CB 0.299 42.295 42.059 -0.104 0.000 1.599 26 L HN 0.089 nan 8.230 nan 0.000 0.518 27 E N -1.304 118.871 120.200 -0.042 0.000 2.433 27 E HA 0.699 5.049 4.350 0.000 0.000 0.278 27 E C -0.452 176.137 176.600 -0.020 0.000 0.976 27 E CA -0.242 56.141 56.400 -0.028 0.000 0.793 27 E CB 1.144 30.834 29.700 -0.016 0.000 1.311 27 E HN 0.827 nan 8.360 nan 0.000 0.460 28 G N 1.082 109.884 108.800 0.002 0.000 2.760 28 G HA2 -0.250 3.710 3.960 0.000 0.000 0.246 28 G HA3 -0.250 3.710 3.960 0.000 0.000 0.246 28 G C 0.014 174.943 174.900 0.047 0.000 1.359 28 G CA -0.116 44.993 45.100 0.015 0.000 0.861 28 G HN 0.543 nan 8.290 nan 0.000 0.541 29 N N 0.340 119.072 118.700 0.054 0.000 2.453 29 N HA -0.049 4.691 4.740 0.000 0.000 0.183 29 N C 1.823 177.399 175.510 0.110 0.000 1.041 29 N CA 1.062 54.194 53.050 0.136 0.000 0.900 29 N CB -0.070 38.445 38.487 0.047 0.000 0.961 29 N HN 0.615 nan 8.380 nan 0.000 0.443 30 E N 1.481 121.706 120.200 0.042 0.000 2.338 30 E HA -0.074 4.276 4.350 0.000 0.000 0.197 30 E C 1.320 177.929 176.600 0.014 0.000 1.007 30 E CA 0.341 56.769 56.400 0.047 0.000 0.849 30 E CB 0.149 29.884 29.700 0.059 0.000 0.774 30 E HN 0.358 nan 8.360 nan 0.000 0.506 31 R N -0.842 119.591 120.500 -0.112 0.000 2.148 31 R HA -0.090 4.250 4.340 0.000 0.000 0.227 31 R C 0.321 176.330 176.300 -0.485 0.000 1.103 31 R CA 0.803 56.715 56.100 -0.312 0.000 0.983 31 R CB 0.011 29.935 30.300 -0.626 0.000 0.874 31 R HN 0.070 nan 8.270 nan 0.000 0.451 32 Y N 0.443 120.731 120.300 -0.021 0.000 2.496 32 Y HA 0.286 4.836 4.550 0.000 0.000 0.331 32 Y C 0.181 176.046 175.900 -0.058 0.000 1.140 32 Y CA -1.305 56.766 58.100 -0.048 0.000 1.166 32 Y CB 1.180 39.626 38.460 -0.025 0.000 1.249 32 Y HN 0.016 nan 8.280 nan 0.000 0.479 33 E N -0.029 120.218 120.200 0.078 0.000 2.413 33 E HA 0.828 5.178 4.350 0.000 0.000 0.277 33 E C -0.748 175.661 176.600 -0.318 0.000 0.958 33 E CA -1.222 55.167 56.400 -0.019 0.000 0.779 33 E CB 2.581 32.335 29.700 0.089 0.000 1.278 33 E HN 0.900 nan 8.360 nan 0.000 0.456 34 G N 0.039 108.374 108.800 -0.775 0.000 2.351 34 G HA2 -0.130 3.830 3.960 0.000 0.000 0.353 34 G HA3 -0.130 3.830 3.960 0.000 0.000 0.353 34 G C -0.614 173.522 174.900 -1.274 0.000 1.358 34 G CA -0.325 43.855 45.100 -1.533 0.000 0.995 34 G HN 0.617 nan 8.290 nan 0.000 0.611 35 Y N -0.081 119.378 120.300 -1.402 0.000 2.114 35 Y HA -0.144 4.406 4.550 0.000 0.000 0.282 35 Y C 2.986 178.775 175.900 -0.185 0.000 1.165 35 Y CA 3.143 60.908 58.100 -0.559 0.000 1.148 35 Y CB -0.382 37.965 38.460 -0.188 0.000 0.972 35 Y HN 0.558 nan 8.280 nan 0.000 0.504 36 C N -1.030 118.338 119.300 0.114 0.000 2.448 36 C HA -0.054 4.407 4.460 0.000 0.000 0.280 36 C C 2.730 177.662 174.990 -0.097 0.000 1.398 36 C CA 0.778 59.823 59.018 0.045 0.000 1.774 36 C CB -1.126 26.685 27.740 0.118 0.000 1.888 36 C HN 0.501 nan 8.230 nan 0.000 0.519 37 V N 0.997 120.840 119.914 -0.118 0.000 2.379 37 V HA -0.151 3.969 4.120 0.000 0.000 0.245 37 V C 2.084 178.157 176.094 -0.036 0.000 1.044 37 V CA 2.057 64.327 62.300 -0.050 0.000 1.036 37 V CB -0.603 31.207 31.823 -0.022 0.000 0.664 37 V HN 0.424 nan 8.190 nan 0.000 0.453 38 D N 0.023 120.386 120.400 -0.063 0.000 2.117 38 D HA -0.130 4.510 4.640 0.000 0.000 0.198 38 D C 1.938 178.165 176.300 -0.121 0.000 0.982 38 D CA 1.039 55.026 54.000 -0.022 0.000 0.828 38 D CB -0.265 40.577 40.800 0.069 0.000 0.967 38 D HN 0.328 nan 8.370 nan 0.000 0.464 39 L N 0.949 122.027 121.223 -0.242 0.000 2.046 39 L HA -0.044 4.296 4.340 0.000 0.000 0.208 39 L C 2.095 178.825 176.870 -0.233 0.000 1.077 39 L CA 1.765 56.431 54.840 -0.290 0.000 0.747 39 L CB -0.847 40.958 42.059 -0.423 0.000 0.896 39 L HN -0.024 nan 8.230 nan 0.000 0.432 40 A N -0.405 122.277 122.820 -0.229 0.000 1.940 40 A HA -0.146 4.174 4.320 0.000 0.000 0.219 40 A C 2.451 179.778 177.584 -0.428 0.000 1.176 40 A CA 1.937 53.773 52.037 -0.336 0.000 0.631 40 A CB -1.186 17.616 19.000 -0.330 0.000 0.814 40 A HN 0.597 nan 8.150 nan 0.000 0.446 41 A N -0.740 121.969 122.820 -0.185 0.000 1.930 41 A HA -0.128 4.192 4.320 0.000 0.000 0.217 41 A C 2.005 179.531 177.584 -0.097 0.000 1.175 41 A CA 1.614 53.624 52.037 -0.045 0.000 0.627 41 A CB -0.367 18.679 19.000 0.077 0.000 0.815 41 A HN 0.469 nan 8.150 nan 0.000 0.443 42 E N -0.107 120.041 120.200 -0.086 0.000 2.072 42 E HA -0.117 4.233 4.350 0.000 0.000 0.191 42 E C 2.073 178.675 176.600 0.004 0.000 0.985 42 E CA 0.819 57.217 56.400 -0.003 0.000 0.801 42 E CB -0.291 29.413 29.700 0.007 0.000 0.750 42 E HN 0.533 nan 8.360 nan 0.000 0.452 43 I N 1.120 121.615 120.570 -0.126 0.000 2.179 43 I HA -0.220 3.950 4.170 0.000 0.000 0.242 43 I C 2.445 178.343 176.117 -0.364 0.000 1.088 43 I CA 1.097 62.311 61.300 -0.143 0.000 1.357 43 I CB -1.412 36.518 38.000 -0.117 0.000 1.051 43 I HN -0.052 nan 8.210 nan 0.000 0.409 44 A N 0.591 123.005 122.820 -0.676 0.000 1.933 44 A HA -0.245 4.075 4.320 0.000 0.000 0.218 44 A C 2.463 179.662 177.584 -0.640 0.000 1.175 44 A CA 1.848 53.118 52.037 -1.279 0.000 0.628 44 A CB -0.541 17.921 19.000 -0.897 0.000 0.814 44 A HN 0.401 nan 8.150 nan 0.000 0.444 45 K N -1.321 118.885 120.400 -0.323 0.000 2.057 45 K HA -0.179 4.141 4.320 0.000 0.000 0.206 45 K C 1.940 178.381 176.600 -0.266 0.000 1.050 45 K CA 1.406 57.550 56.287 -0.239 0.000 0.935 45 K CB -0.284 32.093 32.500 -0.204 0.000 0.715 45 K HN 0.645 nan 8.250 nan 0.000 0.439 46 H N -0.814 118.159 119.070 -0.162 0.000 2.428 46 H HA -0.031 4.525 4.556 0.000 0.000 0.296 46 H C 1.929 177.210 175.328 -0.080 0.000 1.062 46 H CA 1.330 57.319 56.048 -0.098 0.000 1.350 46 H CB 0.158 29.875 29.762 -0.075 0.000 1.403 46 H HN 0.320 nan 8.280 nan 0.000 0.533 47 C N -0.168 119.117 119.300 -0.024 0.000 2.696 47 C HA 0.256 4.716 4.460 0.000 0.000 0.264 47 C C 1.517 176.539 174.990 0.053 0.000 1.288 47 C CA 0.545 59.596 59.018 0.054 0.000 1.717 47 C CB -0.508 27.350 27.740 0.197 0.000 1.893 47 C HN 0.781 nan 8.230 nan 0.000 0.577 48 G N 1.840 110.591 108.800 -0.082 0.000 2.324 48 G HA2 -0.213 3.747 3.960 0.000 0.000 0.292 48 G HA3 -0.213 3.747 3.960 0.000 0.000 0.292 48 G C -0.388 174.573 174.900 0.101 0.000 1.079 48 G CA 0.479 45.568 45.100 -0.019 0.000 1.026 48 G HN 0.773 nan 8.290 nan 0.000 0.506 49 F N -1.866 118.119 119.950 0.058 0.000 2.613 49 F HA 0.886 5.413 4.527 0.000 0.000 0.314 49 F C -0.259 175.629 175.800 0.147 0.000 1.075 49 F CA -2.446 55.600 58.000 0.078 0.000 0.945 49 F CB 1.237 40.275 39.000 0.064 0.000 1.310 49 F HN 0.039 nan 8.300 nan 0.000 0.467 50 K N 1.463 122.139 120.400 0.461 0.000 2.098 50 K HA 0.570 4.890 4.320 0.000 0.000 0.258 50 K C -1.609 175.281 176.600 0.483 0.000 0.973 50 K CA -0.778 55.706 56.287 0.330 0.000 0.898 50 K CB 1.770 34.345 32.500 0.124 0.000 1.057 50 K HN 0.799 nan 8.250 nan 0.000 0.447 51 Y N -1.500 118.929 120.300 0.216 0.000 2.655 51 Y HA 0.537 5.087 4.550 0.000 0.000 0.336 51 Y C -1.356 174.606 175.900 0.104 0.000 1.154 51 Y CA -1.458 56.752 58.100 0.183 0.000 1.055 51 Y CB 1.327 39.964 38.460 0.295 0.000 1.295 51 Y HN 0.365 nan 8.280 nan 0.000 0.465 52 K N 2.525 123.017 120.400 0.153 0.000 2.502 52 K HA 0.531 4.851 4.320 0.000 0.000 0.254 52 K C -1.783 174.913 176.600 0.161 0.000 0.947 52 K CA -0.555 55.774 56.287 0.071 0.000 0.834 52 K CB 1.111 33.637 32.500 0.043 0.000 1.112 52 K HN 0.878 nan 8.250 nan 0.000 0.427 53 L N 4.080 125.409 121.223 0.176 0.000 2.360 53 L HA 0.248 4.588 4.340 0.000 0.000 0.276 53 L C 0.370 177.256 176.870 0.026 0.000 1.121 53 L CA -0.079 54.827 54.840 0.109 0.000 0.845 53 L CB 0.911 43.019 42.059 0.081 0.000 1.143 53 L HN 0.763 nan 8.230 nan 0.000 0.452 54 T N 0.863 115.394 114.554 -0.037 0.000 2.900 54 T HA 0.592 4.942 4.350 0.000 0.000 0.295 54 T C -0.446 174.187 174.700 -0.111 0.000 1.044 54 T CA -0.881 61.194 62.100 -0.041 0.000 0.995 54 T CB 1.955 70.820 68.868 -0.005 0.000 1.072 54 T HN 0.151 nan 8.240 nan 0.000 0.473 55 I N 3.082 123.593 120.570 -0.099 0.000 2.331 55 I HA 0.258 4.428 4.170 0.000 0.000 0.292 55 I C 0.981 177.055 176.117 -0.071 0.000 0.998 55 I CA -1.228 60.002 61.300 -0.116 0.000 1.267 55 I CB 1.189 39.136 38.000 -0.088 0.000 1.386 55 I HN 0.698 nan 8.210 nan 0.000 0.476 56 V N 7.771 127.631 119.914 -0.090 0.000 2.625 56 V HA -0.020 4.100 4.120 0.000 0.000 0.305 56 V C 1.668 177.737 176.094 -0.041 0.000 1.055 56 V CA 1.034 63.294 62.300 -0.066 0.000 1.209 56 V CB 0.821 32.587 31.823 -0.094 0.000 0.877 56 V HN 1.047 nan 8.190 nan 0.000 0.489 57 G N 5.173 113.963 108.800 -0.017 0.000 2.469 57 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 57 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 57 G C 0.893 175.792 174.900 -0.003 0.000 1.150 57 G CA 0.988 46.085 45.100 -0.005 0.000 0.763 57 G HN 1.031 nan 8.290 nan 0.000 0.561 58 D N -0.769 119.631 120.400 -0.000 0.000 2.339 58 D HA 0.227 4.867 4.640 0.000 0.000 0.217 58 D C 1.690 177.988 176.300 -0.003 0.000 1.050 58 D CA 0.495 54.498 54.000 0.006 0.000 0.856 58 D CB -0.652 40.161 40.800 0.022 0.000 0.922 58 D HN 0.515 nan 8.370 nan 0.000 0.518 59 G N 0.355 109.136 108.800 -0.031 0.000 2.187 59 G HA2 -0.342 3.618 3.960 0.000 0.000 0.261 59 G HA3 -0.342 3.618 3.960 0.000 0.000 0.261 59 G C 0.061 174.915 174.900 -0.077 0.000 1.000 59 G CA 0.628 45.693 45.100 -0.058 0.000 0.718 59 G HN 0.508 nan 8.290 nan 0.000 0.519 60 K N -1.691 118.672 120.400 -0.061 0.000 2.221 60 K HA 0.616 4.936 4.320 0.000 0.000 0.243 60 K C 0.621 177.169 176.600 -0.087 0.000 0.968 60 K CA -1.076 55.203 56.287 -0.014 0.000 0.846 60 K CB 1.142 33.687 32.500 0.074 0.000 1.141 60 K HN 0.003 nan 8.250 nan 0.000 0.434 61 Y N 0.502 120.838 120.300 0.059 0.000 2.176 61 Y HA 0.077 4.627 4.550 0.000 0.000 0.291 61 Y C 1.106 177.064 175.900 0.098 0.000 1.122 61 Y CA 1.124 59.257 58.100 0.055 0.000 1.128 61 Y CB 0.501 38.991 38.460 0.049 0.000 1.005 61 Y HN 0.801 nan 8.280 nan 0.000 0.509 62 G N -0.666 108.312 108.800 0.297 0.000 2.404 62 G HA2 0.476 4.436 3.960 0.000 0.000 0.230 62 G HA3 0.476 4.436 3.960 0.000 0.000 0.230 62 G C -1.680 173.454 174.900 0.389 0.000 1.516 62 G CA -0.515 44.777 45.100 0.321 0.000 1.026 62 G HN 0.453 nan 8.290 nan 0.000 0.660 63 A N 2.351 125.360 122.820 0.316 0.000 2.587 63 A HA 0.938 5.259 4.320 0.000 0.000 0.293 63 A C -0.322 177.079 177.584 -0.304 0.000 1.087 63 A CA -0.781 51.300 52.037 0.073 0.000 0.692 63 A CB 1.801 20.810 19.000 0.015 0.000 1.291 63 A HN 1.084 nan 8.150 nan 0.000 0.407 64 R N 1.264 121.244 120.500 -0.867 0.000 2.265 64 R HA 0.256 4.596 4.340 0.000 0.000 0.319 64 R C -0.897 175.122 176.300 -0.468 0.000 1.006 64 R CA -0.505 54.972 56.100 -1.040 0.000 0.880 64 R CB 0.762 30.102 30.300 -1.601 0.000 1.077 64 R HN 0.862 nan 8.270 nan 0.000 0.454 65 D N 3.279 123.498 120.400 -0.300 0.000 2.458 65 D HA -0.023 4.617 4.640 0.000 0.000 0.243 65 D C 0.694 176.901 176.300 -0.156 0.000 1.146 65 D CA 0.324 54.223 54.000 -0.167 0.000 0.877 65 D CB 1.538 42.277 40.800 -0.101 0.000 1.176 65 D HN 0.687 nan 8.370 nan 0.000 0.461 66 A N 4.621 127.374 122.820 -0.112 0.000 1.933 66 A HA -0.183 4.137 4.320 0.000 0.000 0.218 66 A C 1.701 179.248 177.584 -0.062 0.000 1.175 66 A CA 1.344 53.330 52.037 -0.085 0.000 0.628 66 A CB -0.010 18.958 19.000 -0.053 0.000 0.814 66 A HN 0.685 nan 8.150 nan 0.000 0.444 67 D N -0.984 119.385 120.400 -0.051 0.000 2.202 67 D HA -0.076 4.564 4.640 0.000 0.000 0.214 67 D C 2.209 178.488 176.300 -0.035 0.000 0.967 67 D CA 2.043 56.022 54.000 -0.036 0.000 0.871 67 D CB -0.479 40.305 40.800 -0.027 0.000 1.020 67 D HN 0.594 nan 8.370 nan 0.000 0.474 68 T N -1.333 113.196 114.554 -0.041 0.000 3.067 68 T HA -0.001 4.349 4.350 0.000 0.000 0.261 68 T C 0.970 175.650 174.700 -0.034 0.000 1.110 68 T CA 0.219 62.299 62.100 -0.033 0.000 1.113 68 T CB 0.245 69.095 68.868 -0.031 0.000 0.917 68 T HN -0.141 nan 8.240 nan 0.000 0.499 69 K N 0.318 120.676 120.400 -0.070 0.000 3.274 69 K HA -0.122 4.198 4.320 0.000 0.000 0.300 69 K C -0.130 176.425 176.600 -0.075 0.000 1.230 69 K CA 0.432 56.662 56.287 -0.095 0.000 0.884 69 K CB -2.569 29.913 32.500 -0.031 0.000 1.242 69 K HN 0.595 nan 8.250 nan 0.000 0.467 70 I N 0.476 121.020 120.570 -0.044 0.000 2.365 70 I HA 0.148 4.318 4.170 0.000 0.000 0.291 70 I C 0.670 176.828 176.117 0.067 0.000 1.004 70 I CA -0.671 60.683 61.300 0.090 0.000 1.311 70 I CB 0.480 38.505 38.000 0.042 0.000 1.401 70 I HN -0.040 nan 8.210 nan 0.000 0.491 71 W N 6.243 127.704 121.300 0.268 0.000 2.272 71 W HA 0.182 4.842 4.660 0.000 0.000 0.318 71 W C 0.460 177.104 176.519 0.207 0.000 1.255 71 W CA -0.083 57.370 57.345 0.180 0.000 1.200 71 W CB 0.540 30.041 29.460 0.069 0.000 1.170 71 W HN 0.525 nan 8.180 nan 0.000 0.549 72 N N 1.645 120.551 118.700 0.343 0.000 2.813 72 N HA 0.794 5.534 4.740 0.000 0.000 0.320 72 N C 0.542 176.188 175.510 0.226 0.000 1.315 72 N CA 0.003 53.193 53.050 0.232 0.000 0.871 72 N CB 0.036 38.600 38.487 0.129 0.000 1.241 72 N HN 0.686 nan 8.380 nan 0.000 0.602 73 G N -0.806 108.077 108.800 0.139 0.000 2.641 73 G HA2 -0.308 3.652 3.960 0.000 0.000 0.254 73 G HA3 -0.308 3.652 3.960 0.000 0.000 0.254 73 G C 0.609 175.548 174.900 0.065 0.000 1.315 73 G CA 0.487 45.641 45.100 0.091 0.000 0.907 73 G HN 0.676 nan 8.290 nan 0.000 0.572 74 M N -0.594 119.015 119.600 0.016 0.000 2.159 74 M HA -0.094 4.386 4.480 0.000 0.000 0.263 74 M C 2.796 179.082 176.300 -0.024 0.000 1.063 74 M CA 1.927 57.216 55.300 -0.019 0.000 1.110 74 M CB -0.538 32.032 32.600 -0.049 0.000 1.374 74 M HN 0.387 nan 8.290 nan 0.000 0.411 75 V N 0.387 120.306 119.914 0.008 0.000 2.287 75 V HA -0.233 3.887 4.120 0.000 0.000 0.248 75 V C 2.586 178.602 176.094 -0.130 0.000 1.053 75 V CA 2.296 64.531 62.300 -0.108 0.000 1.027 75 V CB -1.674 30.103 31.823 -0.077 0.000 0.646 75 V HN 0.635 nan 8.190 nan 0.000 0.447 76 G N -0.700 108.144 108.800 0.073 0.000 2.422 76 G HA2 -0.227 3.734 3.960 0.000 0.000 0.218 76 G HA3 -0.227 3.734 3.960 0.000 0.000 0.218 76 G C 1.441 176.404 174.900 0.105 0.000 1.146 76 G CA 0.809 46.004 45.100 0.158 0.000 0.769 76 G HN 0.584 nan 8.290 nan 0.000 0.547 77 E N 0.071 120.310 120.200 0.065 0.000 2.110 77 E HA -0.063 4.287 4.350 0.000 0.000 0.193 77 E C 2.551 179.132 176.600 -0.032 0.000 0.988 77 E CA 0.563 56.989 56.400 0.043 0.000 0.804 77 E CB -0.152 29.553 29.700 0.008 0.000 0.745 77 E HN 0.438 nan 8.360 nan 0.000 0.458 78 L N 0.341 121.495 121.223 -0.115 0.000 2.068 78 L HA -0.120 4.220 4.340 0.000 0.000 0.204 78 L C 2.539 179.265 176.870 -0.240 0.000 1.076 78 L CA 0.523 55.258 54.840 -0.175 0.000 0.753 78 L CB -0.434 41.487 42.059 -0.230 0.000 0.910 78 L HN -0.008 nan 8.230 nan 0.000 0.439 79 V N -0.808 118.881 119.914 -0.375 0.000 2.332 79 V HA -0.303 3.817 4.120 0.000 0.000 0.248 79 V C 1.833 177.590 176.094 -0.561 0.000 1.055 79 V CA 1.831 63.790 62.300 -0.569 0.000 1.038 79 V CB -0.649 30.654 31.823 -0.866 0.000 0.651 79 V HN 0.374 nan 8.190 nan 0.000 0.450 80 Y N 0.106 120.383 120.300 -0.038 0.000 2.461 80 Y HA 0.463 5.013 4.550 0.000 0.000 0.277 80 Y C 1.818 177.702 175.900 -0.027 0.000 1.182 80 Y CA 0.017 58.107 58.100 -0.016 0.000 1.276 80 Y CB -0.266 38.199 38.460 0.009 0.000 1.087 80 Y HN 0.303 nan 8.280 nan 0.000 0.519 81 G N 0.199 109.009 108.800 0.017 0.000 2.147 81 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 81 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 81 G C 1.311 176.218 174.900 0.012 0.000 1.005 81 G CA 0.433 45.533 45.100 -0.001 0.000 0.713 81 G HN 0.236 nan 8.290 nan 0.000 0.515 82 K N -0.399 120.019 120.400 0.029 0.000 2.305 82 K HA 0.474 4.794 4.320 0.000 0.000 0.199 82 K C 1.271 177.868 176.600 -0.005 0.000 1.047 82 K CA 1.293 57.594 56.287 0.023 0.000 0.976 82 K CB 0.276 32.803 32.500 0.045 0.000 0.765 82 K HN 1.083 nan 8.250 nan 0.000 0.474 83 A N 0.620 123.423 122.820 -0.027 0.000 2.515 83 A HA 0.443 4.763 4.320 0.000 0.000 0.296 83 A C -0.437 177.103 177.584 -0.074 0.000 1.094 83 A CA -0.651 51.359 52.037 -0.045 0.000 0.718 83 A CB 1.217 20.188 19.000 -0.048 0.000 1.307 83 A HN -0.060 nan 8.150 nan 0.000 0.408 84 D N -0.158 120.189 120.400 -0.089 0.000 2.355 84 D HA 0.217 4.857 4.640 0.000 0.000 0.206 84 D C 0.042 176.255 176.300 -0.145 0.000 1.010 84 D CA 1.064 54.990 54.000 -0.123 0.000 0.875 84 D CB 0.864 41.575 40.800 -0.148 0.000 0.966 84 D HN 0.465 nan 8.370 nan 0.000 0.512 85 I N -0.215 120.279 120.570 -0.127 0.000 2.828 85 I HA 0.429 4.599 4.170 0.000 0.000 0.295 85 I C -2.063 174.001 176.117 -0.088 0.000 1.459 85 I CA -0.816 60.412 61.300 -0.120 0.000 1.015 85 I CB 2.135 40.056 38.000 -0.132 0.000 1.345 85 I HN -0.201 nan 8.210 nan 0.000 0.449 86 A N 7.889 130.663 122.820 -0.078 0.000 2.304 86 A HA 0.793 5.113 4.320 0.000 0.000 0.314 86 A C -1.051 176.529 177.584 -0.007 0.000 1.187 86 A CA -0.424 51.582 52.037 -0.051 0.000 0.810 86 A CB 0.664 19.630 19.000 -0.056 0.000 1.183 86 A HN 0.562 nan 8.150 nan 0.000 0.487 87 I N 2.595 123.151 120.570 -0.023 0.000 2.464 87 I HA 0.605 4.775 4.170 0.000 0.000 0.277 87 I C 0.227 176.334 176.117 -0.017 0.000 1.040 87 I CA 0.079 61.367 61.300 -0.022 0.000 1.153 87 I CB 1.186 39.134 38.000 -0.086 0.000 1.274 87 I HN 0.815 nan 8.210 nan 0.000 0.469 88 A N 7.666 130.518 122.820 0.053 0.000 2.511 88 A HA 0.692 5.012 4.320 0.000 0.000 0.293 88 A C -2.816 174.721 177.584 -0.079 0.000 1.098 88 A CA -0.848 51.175 52.037 -0.022 0.000 0.643 88 A CB 1.225 20.181 19.000 -0.074 0.000 1.302 88 A HN 0.342 nan 8.150 nan 0.000 0.446 89 P HA 0.305 nan 4.420 nan 0.000 0.230 89 P C -0.893 175.863 177.300 -0.908 0.000 1.791 89 P CA 0.186 62.465 63.100 -1.369 0.000 1.020 89 P CB -0.360 30.272 31.700 -1.781 0.000 1.977 90 L N 2.216 123.232 121.223 -0.345 0.000 2.257 90 L HA 0.349 4.689 4.340 0.000 0.000 0.290 90 L C 0.059 176.955 176.870 0.043 0.000 1.044 90 L CA 0.053 54.907 54.840 0.023 0.000 0.810 90 L CB 0.948 43.154 42.059 0.246 0.000 1.193 90 L HN -0.043 nan 8.230 nan 0.000 0.425 91 T N 6.355 120.927 114.554 0.030 0.000 2.870 91 T HA 0.328 4.678 4.350 0.000 0.000 0.300 91 T C 0.549 175.058 174.700 -0.318 0.000 0.989 91 T CA 0.035 62.117 62.100 -0.031 0.000 1.139 91 T CB 0.044 68.890 68.868 -0.037 0.000 0.920 91 T HN 0.411 nan 8.240 nan 0.000 0.537 92 I N 4.551 124.764 120.570 -0.596 0.000 2.505 92 I HA 0.188 4.358 4.170 0.000 0.000 0.287 92 I C 1.117 176.957 176.117 -0.462 0.000 1.104 92 I CA 0.030 60.707 61.300 -1.038 0.000 1.387 92 I CB 0.055 37.565 38.000 -0.816 0.000 1.404 92 I HN 0.718 nan 8.210 nan 0.000 0.528 93 T N 2.799 117.185 114.554 -0.280 0.000 2.906 93 T HA 0.326 4.676 4.350 0.000 0.000 0.295 93 T C 0.484 175.196 174.700 0.021 0.000 1.075 93 T CA -0.904 61.152 62.100 -0.073 0.000 1.005 93 T CB 1.856 70.731 68.868 0.011 0.000 1.136 93 T HN 0.357 nan 8.240 nan 0.000 0.498 94 L N 2.615 123.853 121.223 0.026 0.000 1.989 94 L HA -0.026 4.314 4.340 0.000 0.000 0.211 94 L C 2.693 179.622 176.870 0.099 0.000 1.071 94 L CA 2.643 57.513 54.840 0.050 0.000 0.749 94 L CB -1.000 41.077 42.059 0.029 0.000 0.890 94 L HN 0.798 nan 8.230 nan 0.000 0.431 95 V N -2.361 117.633 119.914 0.133 0.000 2.490 95 V HA -0.228 3.892 4.120 0.000 0.000 0.250 95 V C 2.557 178.812 176.094 0.268 0.000 1.061 95 V CA 1.943 64.379 62.300 0.226 0.000 1.064 95 V CB -1.018 30.968 31.823 0.272 0.000 0.670 95 V HN 0.494 nan 8.190 nan 0.000 0.461 96 R N 0.346 120.976 120.500 0.216 0.000 2.075 96 R HA -0.012 4.329 4.340 0.000 0.000 0.226 96 R C 2.427 178.757 176.300 0.051 0.000 1.114 96 R CA 1.396 57.542 56.100 0.077 0.000 0.972 96 R CB -0.307 30.170 30.300 0.296 0.000 0.869 96 R HN 0.645 nan 8.270 nan 0.000 0.437 97 E N 1.139 121.469 120.200 0.216 0.000 2.338 97 E HA -0.172 4.178 4.350 0.000 0.000 0.197 97 E C 1.215 177.831 176.600 0.028 0.000 1.007 97 E CA 0.965 57.469 56.400 0.174 0.000 0.849 97 E CB 0.199 30.026 29.700 0.211 0.000 0.774 97 E HN 0.317 nan 8.360 nan 0.000 0.506 98 E N -0.748 119.464 120.200 0.020 0.000 2.274 98 E HA -0.113 4.237 4.350 0.000 0.000 0.194 98 E C 1.779 178.340 176.600 -0.064 0.000 0.996 98 E CA 1.216 57.619 56.400 0.005 0.000 0.840 98 E CB 0.441 30.178 29.700 0.062 0.000 0.772 98 E HN 0.358 nan 8.360 nan 0.000 0.491 99 V N -1.609 118.197 119.914 -0.180 0.000 3.612 99 V HA 0.275 4.395 4.120 0.000 0.000 0.268 99 V C 0.715 176.592 176.094 -0.360 0.000 1.365 99 V CA -0.296 61.824 62.300 -0.301 0.000 1.044 99 V CB -0.215 31.290 31.823 -0.530 0.000 0.820 99 V HN 0.106 nan 8.190 nan 0.000 0.444 100 I N -2.764 117.584 120.570 -0.371 0.000 3.174 100 I HA 0.743 4.913 4.170 0.000 0.000 0.313 100 I C -1.551 174.351 176.117 -0.359 0.000 1.155 100 I CA -0.821 60.236 61.300 -0.405 0.000 0.977 100 I CB 2.220 39.887 38.000 -0.556 0.000 1.248 100 I HN -0.196 nan 8.210 nan 0.000 0.453 101 D N 1.965 122.159 120.400 -0.344 0.000 2.163 101 D HA 0.557 5.197 4.640 0.000 0.000 0.248 101 D C -1.314 174.791 176.300 -0.324 0.000 1.035 101 D CA 0.277 54.142 54.000 -0.224 0.000 0.872 101 D CB 1.884 42.608 40.800 -0.127 0.000 1.183 101 D HN 0.287 nan 8.370 nan 0.000 0.445 102 F N 0.436 120.368 119.950 -0.030 0.000 2.532 102 F HA 0.245 4.772 4.527 0.000 0.000 0.321 102 F C 1.027 176.835 175.800 0.014 0.000 1.089 102 F CA -0.809 57.189 58.000 -0.004 0.000 0.926 102 F CB 1.535 40.531 39.000 -0.008 0.000 1.168 102 F HN 0.138 nan 8.300 nan 0.000 0.459 103 S N 2.242 118.104 115.700 0.270 0.000 2.634 103 S HA 0.400 4.870 4.470 0.000 0.000 0.261 103 S C -0.015 174.683 174.600 0.163 0.000 1.271 103 S CA -1.012 57.295 58.200 0.180 0.000 0.985 103 S CB 0.609 63.922 63.200 0.188 0.000 0.968 103 S HN 0.389 nan 8.310 nan 0.000 0.568 104 K N 1.842 122.307 120.400 0.109 0.000 2.336 104 K HA 0.258 4.578 4.320 0.000 0.000 0.262 104 K C -2.292 174.354 176.600 0.076 0.000 0.992 104 K CA -1.723 54.602 56.287 0.064 0.000 0.927 104 K CB -0.409 32.119 32.500 0.047 0.000 0.956 104 K HN 0.542 nan 8.250 nan 0.000 0.495 105 P HA -0.021 nan 4.420 nan 0.000 0.268 105 P C 0.101 177.424 177.300 0.039 0.000 1.205 105 P CA 0.146 63.206 63.100 -0.066 0.000 0.771 105 P CB 0.144 31.742 31.700 -0.169 0.000 0.858 106 F N 0.605 120.608 119.950 0.089 0.000 2.721 106 F HA 0.545 5.072 4.527 0.000 0.000 0.301 106 F C 0.463 176.340 175.800 0.127 0.000 1.096 106 F CA -0.508 57.567 58.000 0.125 0.000 1.308 106 F CB 0.217 39.331 39.000 0.189 0.000 1.086 106 F HN 0.105 nan 8.300 nan 0.000 0.587 107 M N 0.440 119.907 119.600 -0.221 0.000 2.414 107 M HA 0.479 4.959 4.480 0.000 0.000 0.287 107 M C -1.559 174.503 176.300 -0.396 0.000 1.181 107 M CA -0.286 54.885 55.300 -0.216 0.000 0.933 107 M CB 2.176 34.685 32.600 -0.152 0.000 1.732 107 M HN -0.104 nan 8.290 nan 0.000 0.486 108 S N 4.998 120.511 115.700 -0.312 0.000 2.509 108 S HA 0.919 5.390 4.470 0.000 0.000 0.297 108 S C -1.101 173.282 174.600 -0.362 0.000 1.118 108 S CA -0.790 57.217 58.200 -0.322 0.000 1.074 108 S CB 1.508 64.587 63.200 -0.202 0.000 1.038 108 S HN 0.590 nan 8.310 nan 0.000 0.498 109 L N -0.514 120.477 121.223 -0.386 0.000 3.064 109 L HA 1.010 5.350 4.340 0.000 0.000 0.282 109 L C -0.512 176.183 176.870 -0.293 0.000 1.045 109 L CA -0.779 53.859 54.840 -0.337 0.000 0.986 109 L CB 0.865 42.662 42.059 -0.438 0.000 1.571 109 L HN 0.797 nan 8.230 nan 0.000 0.377 110 G N -0.249 108.403 108.800 -0.245 0.000 2.677 110 G HA2 0.610 4.570 3.960 0.000 0.000 0.291 110 G HA3 0.610 4.570 3.960 0.000 0.000 0.291 110 G C -1.308 173.442 174.900 -0.250 0.000 1.435 110 G CA -0.816 44.129 45.100 -0.260 0.000 0.826 110 G HN 0.645 nan 8.290 nan 0.000 0.491 111 I N 1.456 121.815 120.570 -0.351 0.000 2.692 111 I HA 0.341 4.511 4.170 0.000 0.000 0.284 111 I C 0.910 176.899 176.117 -0.214 0.000 1.159 111 I CA 0.395 61.503 61.300 -0.319 0.000 1.423 111 I CB 1.155 38.835 38.000 -0.535 0.000 1.380 111 I HN 0.631 nan 8.210 nan 0.000 0.580 112 S N 5.914 121.538 115.700 -0.127 0.000 2.720 112 S HA 0.709 5.179 4.470 0.000 0.000 0.287 112 S C -0.798 173.775 174.600 -0.045 0.000 1.168 112 S CA -0.980 57.179 58.200 -0.068 0.000 0.832 112 S CB 1.701 64.880 63.200 -0.033 0.000 1.166 112 S HN 0.393 nan 8.310 nan 0.000 0.493 113 I N 1.419 121.978 120.570 -0.018 0.000 2.378 113 I HA 0.420 4.590 4.170 0.000 0.000 0.291 113 I C -0.402 175.727 176.117 0.019 0.000 0.992 113 I CA -0.511 60.779 61.300 -0.016 0.000 1.154 113 I CB 1.753 39.737 38.000 -0.026 0.000 1.315 113 I HN 0.640 nan 8.210 nan 0.000 0.448 114 M N 8.508 128.137 119.600 0.048 0.000 2.205 114 M HA 0.629 5.109 4.480 0.000 0.000 0.344 114 M C -1.117 175.237 176.300 0.089 0.000 1.085 114 M CA -0.492 54.869 55.300 0.100 0.000 1.001 114 M CB 1.225 33.941 32.600 0.193 0.000 1.626 114 M HN 0.625 nan 8.290 nan 0.000 0.442 115 I N 0.966 121.579 120.570 0.071 0.000 3.002 115 I HA 0.597 4.767 4.170 0.000 0.000 0.310 115 I C -1.053 175.105 176.117 0.069 0.000 1.087 115 I CA -1.146 60.190 61.300 0.060 0.000 1.017 115 I CB 1.940 39.958 38.000 0.031 0.000 1.226 115 I HN 0.683 nan 8.210 nan 0.000 0.443 116 K N 2.873 123.314 120.400 0.069 0.000 2.249 116 K HA 0.275 4.595 4.320 0.000 0.000 0.280 116 K C -0.384 176.243 176.600 0.045 0.000 1.033 116 K CA -0.465 55.859 56.287 0.062 0.000 0.946 116 K CB 0.801 33.340 32.500 0.065 0.000 1.005 116 K HN 0.582 nan 8.250 nan 0.000 0.469 117 K N 1.816 122.239 120.400 0.039 0.000 2.511 117 K HA -0.075 4.245 4.320 0.000 0.000 0.280 117 K C 0.763 177.379 176.600 0.026 0.000 1.008 117 K CA 1.328 57.633 56.287 0.030 0.000 1.050 117 K CB 0.238 32.754 32.500 0.027 0.000 0.889 117 K HN 0.977 nan 8.250 nan 0.000 0.484 118 G N 1.659 110.472 108.800 0.022 0.000 2.194 118 G HA2 -0.285 3.675 3.960 0.000 0.000 0.236 118 G HA3 -0.285 3.675 3.960 0.000 0.000 0.236 118 G C 0.250 175.160 174.900 0.017 0.000 0.987 118 G CA 0.227 45.338 45.100 0.018 0.000 0.635 118 G HN 0.745 nan 8.290 nan 0.000 0.520 119 T N 0.683 115.248 114.554 0.020 0.000 2.870 119 T HA 0.548 4.898 4.350 0.000 0.000 0.300 119 T C -1.286 173.418 174.700 0.006 0.000 0.989 119 T CA -0.687 61.422 62.100 0.016 0.000 1.139 119 T CB 1.665 70.545 68.868 0.020 0.000 0.920 119 T HN 0.202 nan 8.240 nan 0.000 0.537 120 P HA 0.272 nan 4.420 nan 0.000 0.231 120 P C -0.937 176.355 177.300 -0.013 0.000 1.756 120 P CA -0.227 62.871 63.100 -0.004 0.000 0.990 120 P CB -0.467 31.231 31.700 -0.003 0.000 1.973 121 I N 1.541 122.101 120.570 -0.016 0.000 2.534 121 I HA 0.189 4.359 4.170 0.000 0.000 0.288 121 I C 0.851 176.955 176.117 -0.022 0.000 1.077 121 I CA -0.579 60.703 61.300 -0.030 0.000 1.051 121 I CB 2.467 40.438 38.000 -0.047 0.000 1.234 121 I HN 0.020 nan 8.210 nan 0.000 0.425 122 E N 3.842 124.028 120.200 -0.023 0.000 2.541 122 E HA 0.178 4.528 4.350 0.000 0.000 0.219 122 E C -0.171 176.423 176.600 -0.011 0.000 0.922 122 E CA 0.207 56.600 56.400 -0.012 0.000 1.095 122 E CB 0.751 30.446 29.700 -0.008 0.000 1.112 122 E HN 0.664 nan 8.360 nan 0.000 0.516 123 S N -1.947 113.741 115.700 -0.020 0.000 2.636 123 S HA 0.664 5.134 4.470 0.000 0.000 0.268 123 S C 0.866 175.455 174.600 -0.017 0.000 1.159 123 S CA -0.456 57.741 58.200 -0.004 0.000 0.815 123 S CB 0.558 63.762 63.200 0.007 0.000 1.130 123 S HN 0.050 nan 8.310 nan 0.000 0.471 124 A N 0.596 123.442 122.820 0.043 0.000 1.930 124 A HA 0.033 4.353 4.320 0.000 0.000 0.217 124 A C 1.872 179.468 177.584 0.020 0.000 1.175 124 A CA 1.986 54.066 52.037 0.072 0.000 0.627 124 A CB -1.260 17.942 19.000 0.337 0.000 0.815 124 A HN 0.900 nan 8.150 nan 0.000 0.443 125 E N 0.240 120.451 120.200 0.020 0.000 2.085 125 E HA -0.192 4.158 4.350 0.000 0.000 0.194 125 E C 1.476 178.055 176.600 -0.036 0.000 0.994 125 E CA 1.547 57.940 56.400 -0.012 0.000 0.801 125 E CB -0.133 29.556 29.700 -0.019 0.000 0.743 125 E HN 0.545 nan 8.360 nan 0.000 0.453 126 D N -0.227 120.144 120.400 -0.048 0.000 2.123 126 D HA -0.153 4.487 4.640 0.000 0.000 0.196 126 D C 1.944 178.180 176.300 -0.108 0.000 0.992 126 D CA 0.812 54.774 54.000 -0.063 0.000 0.833 126 D CB -0.190 40.577 40.800 -0.056 0.000 0.954 126 D HN 0.200 nan 8.370 nan 0.000 0.455 127 L N 0.826 121.934 121.223 -0.192 0.000 2.046 127 L HA -0.167 4.173 4.340 0.000 0.000 0.208 127 L C 2.497 179.204 176.870 -0.273 0.000 1.077 127 L CA 1.411 56.023 54.840 -0.381 0.000 0.747 127 L CB -0.524 41.047 42.059 -0.814 0.000 0.896 127 L HN 0.087 nan 8.230 nan 0.000 0.432 128 S N -0.658 114.953 115.700 -0.148 0.000 2.447 128 S HA -0.135 4.335 4.470 0.000 0.000 0.233 128 S C 1.645 176.248 174.600 0.005 0.000 1.006 128 S CA 0.654 58.854 58.200 0.001 0.000 0.957 128 S CB -0.227 63.007 63.200 0.057 0.000 0.773 128 S HN 0.391 nan 8.310 nan 0.000 0.507 129 K N 1.090 121.476 120.400 -0.023 0.000 2.437 129 K HA 0.167 4.487 4.320 0.000 0.000 0.198 129 K C 0.106 176.693 176.600 -0.021 0.000 1.024 129 K CA -0.020 56.258 56.287 -0.015 0.000 1.148 129 K CB 0.161 32.651 32.500 -0.017 0.000 0.860 129 K HN 0.710 nan 8.250 nan 0.000 0.515 130 Q N -1.611 118.169 119.800 -0.033 0.000 2.565 130 Q HA 0.257 4.597 4.340 0.000 0.000 0.294 130 Q C 0.170 176.134 176.000 -0.061 0.000 1.005 130 Q CA -0.879 54.902 55.803 -0.036 0.000 0.771 130 Q CB 1.198 29.916 28.738 -0.034 0.000 1.486 130 Q HN -0.028 nan 8.270 nan 0.000 0.422 131 T N -4.251 110.269 114.554 -0.058 0.000 3.087 131 T HA 0.222 4.572 4.350 0.000 0.000 0.283 131 T C 0.828 175.497 174.700 -0.050 0.000 0.956 131 T CA 0.345 62.389 62.100 -0.093 0.000 0.894 131 T CB 0.086 68.922 68.868 -0.054 0.000 1.160 131 T HN 0.643 nan 8.240 nan 0.000 0.532 132 E N 1.051 121.238 120.200 -0.023 0.000 2.106 132 E HA 0.116 4.466 4.350 0.000 0.000 0.192 132 E C 0.028 176.637 176.600 0.016 0.000 0.984 132 E CA 0.615 57.015 56.400 0.000 0.000 0.806 132 E CB 0.058 29.759 29.700 0.003 0.000 0.750 132 E HN 0.616 nan 8.360 nan 0.000 0.458 133 I N 1.551 122.129 120.570 0.015 0.000 2.321 133 I HA 0.260 4.430 4.170 0.000 0.000 0.291 133 I C 0.051 176.212 176.117 0.073 0.000 0.998 133 I CA -0.793 60.536 61.300 0.049 0.000 1.227 133 I CB 1.512 39.533 38.000 0.035 0.000 1.368 133 I HN 0.035 nan 8.210 nan 0.000 0.466 134 A N 6.963 129.844 122.820 0.101 0.000 2.287 134 A HA 0.739 5.059 4.320 0.000 0.000 0.273 134 A C -0.973 176.645 177.584 0.056 0.000 1.091 134 A CA -0.062 52.033 52.037 0.095 0.000 0.817 134 A CB 0.529 19.668 19.000 0.230 0.000 1.069 134 A HN 0.707 nan 8.150 nan 0.000 0.492 135 Y N -2.348 117.936 120.300 -0.027 0.000 2.552 135 Y HA 0.733 5.283 4.550 0.000 0.000 0.337 135 Y C -0.026 175.796 175.900 -0.130 0.000 1.094 135 Y CA -0.561 57.352 58.100 -0.311 0.000 1.028 135 Y CB 0.692 39.007 38.460 -0.241 0.000 1.321 135 Y HN 1.090 nan 8.280 nan 0.000 0.456 136 G N 0.081 108.847 108.800 -0.056 0.000 2.782 136 G HA2 0.691 4.651 3.960 0.000 0.000 0.304 136 G HA3 0.691 4.651 3.960 0.000 0.000 0.304 136 G C -1.202 173.825 174.900 0.212 0.000 1.315 136 G CA -0.403 44.705 45.100 0.014 0.000 0.791 136 G HN 1.241 nan 8.290 nan 0.000 0.519 137 T N -2.774 112.014 114.554 0.389 0.000 2.696 137 T HA 0.656 5.006 4.350 0.000 0.000 0.291 137 T C -0.876 174.196 174.700 0.620 0.000 1.095 137 T CA -0.608 61.728 62.100 0.393 0.000 1.026 137 T CB 1.426 70.510 68.868 0.361 0.000 1.390 137 T HN 0.954 nan 8.240 nan 0.000 0.513 138 L N 1.288 122.782 121.223 0.453 0.000 2.439 138 L HA 0.535 4.875 4.340 0.000 0.000 0.269 138 L C -0.245 176.814 176.870 0.315 0.000 1.179 138 L CA 0.193 55.286 54.840 0.421 0.000 0.828 138 L CB 0.235 42.488 42.059 0.323 0.000 1.106 138 L HN 0.733 nan 8.230 nan 0.000 0.467 139 D N 1.382 121.936 120.400 0.258 0.000 2.264 139 D HA 0.335 4.975 4.640 0.000 0.000 0.249 139 D C 0.039 176.412 176.300 0.123 0.000 1.070 139 D CA 0.587 54.666 54.000 0.132 0.000 0.912 139 D CB 1.085 41.956 40.800 0.118 0.000 1.193 139 D HN 0.657 nan 8.370 nan 0.000 0.427 140 S N 0.115 115.852 115.700 0.062 0.000 3.706 140 S HA -0.049 4.421 4.470 0.000 0.000 0.363 140 S C 0.274 174.957 174.600 0.139 0.000 0.999 140 S CA 0.607 58.858 58.200 0.085 0.000 1.143 140 S CB -1.418 61.842 63.200 0.100 0.000 0.902 140 S HN 0.742 nan 8.310 nan 0.000 0.476 141 G N 0.528 109.393 108.800 0.108 0.000 2.827 141 G HA2 0.655 4.615 3.960 0.000 0.000 0.296 141 G HA3 0.655 4.615 3.960 0.000 0.000 0.296 141 G C 0.574 175.509 174.900 0.060 0.000 1.362 141 G CA 0.094 45.253 45.100 0.098 0.000 0.809 141 G HN 0.679 nan 8.290 nan 0.000 0.522 142 S N -1.167 114.547 115.700 0.022 0.000 2.402 142 S HA -0.080 4.390 4.470 0.000 0.000 0.229 142 S C 2.020 176.637 174.600 0.028 0.000 1.021 142 S CA 2.140 60.349 58.200 0.015 0.000 0.974 142 S CB -0.462 62.723 63.200 -0.026 0.000 0.800 142 S HN 0.468 nan 8.310 nan 0.000 0.484 143 T N 2.226 116.799 114.554 0.030 0.000 2.737 143 T HA -0.011 4.339 4.350 0.000 0.000 0.265 143 T C 1.755 176.622 174.700 0.279 0.000 1.038 143 T CA 1.504 63.666 62.100 0.102 0.000 1.144 143 T CB -0.275 68.640 68.868 0.078 0.000 0.866 143 T HN 0.515 nan 8.240 nan 0.000 0.434 144 K N 0.955 121.487 120.400 0.220 0.000 2.057 144 K HA -0.152 4.168 4.320 0.000 0.000 0.207 144 K C 2.365 178.975 176.600 0.018 0.000 1.049 144 K CA 1.538 57.958 56.287 0.221 0.000 0.931 144 K CB -0.077 32.472 32.500 0.081 0.000 0.714 144 K HN 0.398 nan 8.250 nan 0.000 0.440 145 E N -0.273 119.912 120.200 -0.025 0.000 2.110 145 E HA -0.229 4.121 4.350 0.000 0.000 0.193 145 E C 1.801 178.307 176.600 -0.156 0.000 0.988 145 E CA 1.196 57.522 56.400 -0.123 0.000 0.804 145 E CB -0.229 29.442 29.700 -0.049 0.000 0.745 145 E HN 0.368 nan 8.360 nan 0.000 0.458 146 F N 0.156 119.978 119.950 -0.212 0.000 2.095 146 F HA -0.225 4.303 4.527 0.000 0.000 0.298 146 F C 1.603 177.149 175.800 -0.423 0.000 1.104 146 F CA 1.660 59.458 58.000 -0.337 0.000 1.232 146 F CB -0.346 38.380 39.000 -0.456 0.000 0.987 146 F HN 0.035 nan 8.300 nan 0.000 0.475 147 F N 0.371 120.214 119.950 -0.179 0.000 2.206 147 F HA -0.013 4.514 4.527 0.000 0.000 0.298 147 F C 2.670 178.059 175.800 -0.685 0.000 1.090 147 F CA 1.569 59.434 58.000 -0.225 0.000 1.323 147 F CB -0.804 38.327 39.000 0.219 0.000 1.028 147 F HN -0.136 nan 8.300 nan 0.000 0.492 148 R N 0.183 120.028 120.500 -1.092 0.000 2.152 148 R HA -0.083 4.257 4.340 0.000 0.000 0.232 148 R C 1.813 177.666 176.300 -0.745 0.000 1.117 148 R CA 1.092 56.156 56.100 -1.726 0.000 0.981 148 R CB 0.064 29.541 30.300 -1.372 0.000 0.870 148 R HN 0.011 nan 8.270 nan 0.000 0.451 149 R N -0.138 120.057 120.500 -0.507 0.000 2.308 149 R HA 0.151 4.491 4.340 0.000 0.000 0.202 149 R C 0.521 176.644 176.300 -0.295 0.000 0.898 149 R CA 0.096 56.002 56.100 -0.322 0.000 1.046 149 R CB 0.113 30.259 30.300 -0.256 0.000 1.026 149 R HN 0.022 nan 8.270 nan 0.000 0.512 150 S N 1.201 116.659 115.700 -0.404 0.000 2.558 150 S HA 0.030 4.500 4.470 0.000 0.000 0.288 150 S C 0.829 175.356 174.600 -0.120 0.000 1.318 150 S CA 0.250 58.245 58.200 -0.341 0.000 1.056 150 S CB 0.623 63.556 63.200 -0.445 0.000 0.853 150 S HN 0.159 nan 8.310 nan 0.000 0.505 151 K N 3.367 123.717 120.400 -0.084 0.000 2.374 151 K HA 0.295 4.615 4.320 0.000 0.000 0.202 151 K C -0.262 176.324 176.600 -0.024 0.000 1.040 151 K CA -0.045 56.223 56.287 -0.033 0.000 1.085 151 K CB 0.271 32.749 32.500 -0.036 0.000 0.873 151 K HN 0.594 nan 8.250 nan 0.000 0.539 152 I N 1.748 122.301 120.570 -0.028 0.000 2.452 152 I HA -0.028 4.142 4.170 0.000 0.000 0.287 152 I C 1.665 177.720 176.117 -0.102 0.000 1.079 152 I CA -0.300 60.942 61.300 -0.098 0.000 1.387 152 I CB 1.207 39.091 38.000 -0.194 0.000 1.404 152 I HN 0.137 nan 8.210 nan 0.000 0.522 153 A N 6.596 129.358 122.820 -0.097 0.000 1.894 153 A HA -0.212 4.108 4.320 0.000 0.000 0.220 153 A C 2.178 179.740 177.584 -0.037 0.000 1.237 153 A CA 2.472 54.478 52.037 -0.052 0.000 0.660 153 A CB -0.888 18.077 19.000 -0.059 0.000 0.835 153 A HN 0.621 nan 8.150 nan 0.000 0.461 154 V N -1.110 118.714 119.914 -0.150 0.000 2.295 154 V HA -0.238 3.883 4.120 0.000 0.000 0.246 154 V C 2.388 178.577 176.094 0.159 0.000 1.049 154 V CA 2.225 64.479 62.300 -0.077 0.000 1.024 154 V CB -1.028 30.665 31.823 -0.217 0.000 0.648 154 V HN 0.560 nan 8.190 nan 0.000 0.447 155 F N 0.363 120.434 119.950 0.201 0.000 2.216 155 F HA -0.124 4.403 4.527 0.000 0.000 0.300 155 F C 2.384 178.403 175.800 0.365 0.000 1.085 155 F CA 1.171 59.372 58.000 0.335 0.000 1.326 155 F CB -1.039 38.024 39.000 0.105 0.000 1.027 155 F HN 0.282 nan 8.300 nan 0.000 0.497 156 D N 0.573 121.194 120.400 0.367 0.000 2.144 156 D HA -0.185 4.455 4.640 0.000 0.000 0.200 156 D C 2.156 178.664 176.300 0.347 0.000 0.978 156 D CA 0.980 55.176 54.000 0.326 0.000 0.833 156 D CB 0.110 41.019 40.800 0.182 0.000 0.961 156 D HN 0.104 nan 8.370 nan 0.000 0.470 157 K N 0.301 120.867 120.400 0.276 0.000 2.097 157 K HA -0.040 4.280 4.320 0.000 0.000 0.205 157 K C 2.334 179.131 176.600 0.328 0.000 1.050 157 K CA 0.986 57.417 56.287 0.240 0.000 0.938 157 K CB -0.308 32.292 32.500 0.168 0.000 0.718 157 K HN 0.161 nan 8.250 nan 0.000 0.442 158 M N -1.085 118.778 119.600 0.438 0.000 2.132 158 M HA -0.153 4.327 4.480 0.000 0.000 0.263 158 M C 2.047 178.642 176.300 0.493 0.000 1.065 158 M CA 1.632 57.259 55.300 0.545 0.000 1.122 158 M CB -0.484 32.461 32.600 0.575 0.000 1.365 158 M HN 0.360 nan 8.290 nan 0.000 0.411 159 W N 1.169 122.670 121.300 0.336 0.000 2.358 159 W HA -0.192 4.468 4.660 0.000 0.000 0.303 159 W C 1.672 178.291 176.519 0.167 0.000 1.208 159 W CA 1.780 59.278 57.345 0.256 0.000 1.274 159 W CB -0.329 29.306 29.460 0.291 0.000 1.138 159 W HN 0.172 nan 8.180 nan 0.000 0.515 160 T N 0.455 115.057 114.554 0.080 0.000 2.720 160 T HA -0.327 4.023 4.350 0.000 0.000 0.268 160 T C 1.317 175.927 174.700 -0.150 0.000 1.037 160 T CA 2.102 64.153 62.100 -0.083 0.000 1.144 160 T CB -0.929 67.979 68.868 0.068 0.000 0.864 160 T HN 0.400 nan 8.240 nan 0.000 0.444 161 Y N 1.584 121.813 120.300 -0.119 0.000 2.133 161 Y HA -0.031 4.519 4.550 0.000 0.000 0.287 161 Y C 2.291 178.005 175.900 -0.309 0.000 1.134 161 Y CA 1.208 59.202 58.100 -0.178 0.000 1.133 161 Y CB -0.507 37.870 38.460 -0.138 0.000 0.987 161 Y HN 0.089 nan 8.280 nan 0.000 0.502 162 M N 0.774 119.922 119.600 -0.755 0.000 2.117 162 M HA -0.193 4.287 4.480 0.000 0.000 0.262 162 M C 2.345 178.230 176.300 -0.691 0.000 1.065 162 M CA 2.261 57.023 55.300 -0.898 0.000 1.114 162 M CB -0.480 31.873 32.600 -0.411 0.000 1.361 162 M HN 0.375 nan 8.290 nan 0.000 0.408 163 R N 0.519 120.553 120.500 -0.777 0.000 2.159 163 R HA -0.102 4.238 4.340 0.000 0.000 0.237 163 R C 1.481 177.559 176.300 -0.371 0.000 1.131 163 R CA 1.915 57.590 56.100 -0.707 0.000 0.982 163 R CB -0.548 29.058 30.300 -1.157 0.000 0.868 163 R HN 0.397 nan 8.270 nan 0.000 0.453 164 S N -0.944 114.516 115.700 -0.400 0.000 2.629 164 S HA 0.464 4.934 4.470 0.000 0.000 0.236 164 S C 0.471 174.894 174.600 -0.295 0.000 1.010 164 S CA -0.364 57.674 58.200 -0.270 0.000 0.981 164 S CB 0.800 63.879 63.200 -0.201 0.000 0.919 164 S HN 0.448 nan 8.310 nan 0.000 0.514 165 A N 2.026 124.557 122.820 -0.481 0.000 2.462 165 A HA 0.527 4.847 4.320 0.000 0.000 0.243 165 A C 0.203 177.629 177.584 -0.264 0.000 1.076 165 A CA 0.114 51.866 52.037 -0.475 0.000 0.773 165 A CB 0.203 18.676 19.000 -0.879 0.000 1.010 165 A HN 0.401 nan 8.150 nan 0.000 0.493 166 E N 2.388 122.493 120.200 -0.159 0.000 2.256 166 E HA 0.448 4.798 4.350 0.000 0.000 0.268 166 E C -2.265 174.297 176.600 -0.063 0.000 0.877 166 E CA -1.344 54.998 56.400 -0.097 0.000 0.757 166 E CB 1.411 31.070 29.700 -0.068 0.000 1.183 166 E HN 0.739 nan 8.360 nan 0.000 0.418 167 P HA 0.103 nan 4.420 nan 0.000 0.274 167 P C 0.087 177.333 177.300 -0.089 0.000 1.256 167 P CA -0.464 62.601 63.100 -0.059 0.000 0.795 167 P CB 0.676 32.347 31.700 -0.048 0.000 1.038 168 S N -0.371 115.289 115.700 -0.067 0.000 2.593 168 S HA -0.007 4.463 4.470 0.000 0.000 0.300 168 S C 1.211 175.725 174.600 -0.142 0.000 1.267 168 S CA -0.219 57.936 58.200 -0.074 0.000 1.065 168 S CB -0.243 62.990 63.200 0.055 0.000 0.807 168 S HN 0.343 nan 8.310 nan 0.000 0.499 169 V N 3.579 123.283 119.914 -0.349 0.000 3.649 169 V HA 0.396 4.516 4.120 0.000 0.000 0.275 169 V C 0.235 176.194 176.094 -0.224 0.000 1.281 169 V CA -0.080 62.062 62.300 -0.265 0.000 1.143 169 V CB -1.164 30.425 31.823 -0.390 0.000 0.892 169 V HN 0.616 nan 8.190 nan 0.000 0.441 170 F N 1.711 121.728 119.950 0.113 0.000 2.375 170 F HA 0.687 5.214 4.527 0.000 0.000 0.333 170 F C 0.331 176.207 175.800 0.125 0.000 1.104 170 F CA -0.797 57.300 58.000 0.161 0.000 1.149 170 F CB 1.456 40.533 39.000 0.128 0.000 1.190 170 F HN 0.034 nan 8.300 nan 0.000 0.533 171 V N 0.419 120.550 119.914 0.360 0.000 2.960 171 V HA 0.601 4.721 4.120 0.000 0.000 0.315 171 V C 0.468 176.680 176.094 0.197 0.000 1.087 171 V CA -1.156 61.260 62.300 0.193 0.000 0.982 171 V CB 2.031 33.901 31.823 0.079 0.000 1.039 171 V HN 0.705 nan 8.190 nan 0.000 0.437 172 R N 1.029 121.603 120.500 0.124 0.000 2.090 172 R HA 0.180 4.520 4.340 0.000 0.000 0.228 172 R C 0.922 177.303 176.300 0.136 0.000 1.110 172 R CA 1.474 57.645 56.100 0.117 0.000 0.973 172 R CB -0.162 30.182 30.300 0.073 0.000 0.869 172 R HN 1.047 nan 8.270 nan 0.000 0.440 173 T N -5.380 109.248 114.554 0.123 0.000 2.864 173 T HA 0.238 4.588 4.350 0.000 0.000 0.299 173 T C 0.804 175.593 174.700 0.148 0.000 1.166 173 T CA -0.833 61.354 62.100 0.146 0.000 1.007 173 T CB 1.868 70.793 68.868 0.095 0.000 1.219 173 T HN -0.139 nan 8.240 nan 0.000 0.506 174 T N 1.289 115.970 114.554 0.212 0.000 2.720 174 T HA -0.070 4.280 4.350 0.000 0.000 0.268 174 T C 2.391 177.140 174.700 0.083 0.000 1.037 174 T CA 1.782 64.023 62.100 0.235 0.000 1.144 174 T CB -0.852 68.190 68.868 0.289 0.000 0.864 174 T HN 0.866 nan 8.240 nan 0.000 0.444 175 A N 1.266 124.133 122.820 0.078 0.000 1.940 175 A HA -0.184 4.136 4.320 0.000 0.000 0.219 175 A C 2.210 179.777 177.584 -0.028 0.000 1.176 175 A CA 2.015 54.075 52.037 0.037 0.000 0.631 175 A CB -0.611 18.417 19.000 0.047 0.000 0.814 175 A HN 0.639 nan 8.150 nan 0.000 0.446 176 E N -0.681 119.491 120.200 -0.047 0.000 2.106 176 E HA -0.080 4.270 4.350 0.000 0.000 0.192 176 E C 2.061 178.535 176.600 -0.210 0.000 0.984 176 E CA 0.903 57.247 56.400 -0.093 0.000 0.806 176 E CB -0.387 29.280 29.700 -0.055 0.000 0.750 176 E HN 0.516 nan 8.360 nan 0.000 0.458 177 G N 0.461 109.033 108.800 -0.379 0.000 2.402 177 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 177 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 177 G C 1.637 176.246 174.900 -0.485 0.000 1.162 177 G CA 0.856 45.462 45.100 -0.823 0.000 0.777 177 G HN 0.217 nan 8.290 nan 0.000 0.539 178 V N 1.572 121.321 119.914 -0.275 0.000 2.343 178 V HA -0.116 4.004 4.120 0.000 0.000 0.247 178 V C 3.328 179.409 176.094 -0.021 0.000 1.051 178 V CA 1.986 64.263 62.300 -0.039 0.000 1.036 178 V CB -0.834 31.014 31.823 0.041 0.000 0.654 178 V HN 0.463 nan 8.190 nan 0.000 0.451 179 A N -0.066 122.722 122.820 -0.053 0.000 1.933 179 A HA -0.262 4.058 4.320 0.000 0.000 0.218 179 A C 2.392 179.942 177.584 -0.057 0.000 1.175 179 A CA 2.076 54.088 52.037 -0.041 0.000 0.628 179 A CB -0.564 18.409 19.000 -0.046 0.000 0.814 179 A HN 0.500 nan 8.150 nan 0.000 0.444 180 R N -0.534 119.894 120.500 -0.120 0.000 2.092 180 R HA -0.074 4.266 4.340 0.000 0.000 0.231 180 R C 1.897 178.183 176.300 -0.022 0.000 1.119 180 R CA 1.616 57.601 56.100 -0.191 0.000 0.970 180 R CB -0.349 29.651 30.300 -0.500 0.000 0.864 180 R HN 0.299 nan 8.270 nan 0.000 0.440 181 V N 0.887 120.881 119.914 0.133 0.000 2.307 181 V HA -0.218 3.902 4.120 0.000 0.000 0.245 181 V C 2.336 178.502 176.094 0.120 0.000 1.045 181 V CA 1.939 64.382 62.300 0.238 0.000 1.024 181 V CB -0.468 31.495 31.823 0.233 0.000 0.651 181 V HN 0.373 nan 8.190 nan 0.000 0.449 182 R N -0.299 120.243 120.500 0.070 0.000 2.120 182 R HA -0.100 4.240 4.340 0.000 0.000 0.234 182 R C 2.177 178.496 176.300 0.031 0.000 1.123 182 R CA 0.870 56.997 56.100 0.045 0.000 0.975 182 R CB -0.144 30.174 30.300 0.029 0.000 0.866 182 R HN 0.257 nan 8.270 nan 0.000 0.446 183 K N -0.287 120.124 120.400 0.018 0.000 2.367 183 K HA 0.154 4.474 4.320 0.000 0.000 0.194 183 K C 1.026 177.634 176.600 0.014 0.000 1.027 183 K CA 0.427 56.717 56.287 0.006 0.000 1.075 183 K CB 0.750 33.240 32.500 -0.017 0.000 0.845 183 K HN -0.038 nan 8.250 nan 0.000 0.529 184 S N 0.941 116.663 115.700 0.038 0.000 2.631 184 S HA 0.073 4.543 4.470 0.000 0.000 0.217 184 S C 0.042 174.679 174.600 0.061 0.000 0.958 184 S CA 0.001 58.234 58.200 0.056 0.000 0.920 184 S CB -0.026 63.242 63.200 0.112 0.000 0.776 184 S HN 0.245 nan 8.310 nan 0.000 0.517 185 K N 0.241 120.671 120.400 0.050 0.000 3.016 185 K HA -0.227 4.093 4.320 0.000 0.000 0.262 185 K C 0.792 177.422 176.600 0.051 0.000 1.043 185 K CA 0.313 56.626 56.287 0.043 0.000 0.761 185 K CB -2.192 30.328 32.500 0.032 0.000 1.230 185 K HN 0.591 nan 8.250 nan 0.000 0.485 186 G N -0.147 108.694 108.800 0.069 0.000 2.157 186 G HA2 -0.296 3.664 3.960 0.000 0.000 0.248 186 G HA3 -0.296 3.664 3.960 0.000 0.000 0.248 186 G C 0.515 175.462 174.900 0.077 0.000 0.979 186 G CA 0.428 45.568 45.100 0.067 0.000 0.650 186 G HN 0.192 nan 8.290 nan 0.000 0.529 187 K N -0.777 119.683 120.400 0.100 0.000 2.374 187 K HA 0.295 4.615 4.320 0.000 0.000 0.196 187 K C -0.109 176.604 176.600 0.188 0.000 1.023 187 K CA -0.135 56.218 56.287 0.111 0.000 1.103 187 K CB 0.377 32.931 32.500 0.090 0.000 0.848 187 K HN 0.583 nan 8.250 nan 0.000 0.528 188 Y N 0.171 120.507 120.300 0.060 0.000 2.421 188 Y HA 0.493 5.043 4.550 0.000 0.000 0.339 188 Y C -1.451 174.519 175.900 0.116 0.000 0.996 188 Y CA -1.272 56.880 58.100 0.087 0.000 1.046 188 Y CB 1.596 40.092 38.460 0.061 0.000 1.226 188 Y HN -0.023 nan 8.280 nan 0.000 0.445 189 A N 4.859 127.424 122.820 -0.425 0.000 2.355 189 A HA 0.668 4.988 4.320 0.000 0.000 0.324 189 A C -2.426 174.913 177.584 -0.407 0.000 1.117 189 A CA -0.575 51.322 52.037 -0.232 0.000 0.785 189 A CB 0.954 19.883 19.000 -0.120 0.000 1.254 189 A HN 0.697 nan 8.150 nan 0.000 0.453 190 Y N 1.529 121.708 120.300 -0.202 0.000 2.364 190 Y HA 0.617 5.167 4.550 0.000 0.000 0.340 190 Y C -1.043 174.866 175.900 0.016 0.000 0.975 190 Y CA -1.267 56.795 58.100 -0.063 0.000 1.089 190 Y CB 1.464 40.021 38.460 0.162 0.000 1.192 190 Y HN 0.559 nan 8.280 nan 0.000 0.454 191 L N 8.145 129.123 121.223 -0.408 0.000 2.257 191 L HA 0.579 4.919 4.340 0.000 0.000 0.290 191 L C -0.669 175.859 176.870 -0.568 0.000 1.044 191 L CA -0.528 54.125 54.840 -0.312 0.000 0.810 191 L CB 0.581 42.587 42.059 -0.088 0.000 1.193 191 L HN 0.663 nan 8.230 nan 0.000 0.425 192 L N -0.036 120.968 121.223 -0.365 0.000 2.491 192 L HA 0.630 4.970 4.340 0.000 0.000 0.254 192 L C -0.836 175.974 176.870 -0.099 0.000 1.048 192 L CA -1.082 53.599 54.840 -0.264 0.000 0.855 192 L CB 1.951 43.890 42.059 -0.201 0.000 1.466 192 L HN 0.355 nan 8.230 nan 0.000 0.409 193 E N 0.620 120.796 120.200 -0.040 0.000 2.392 193 E HA 0.077 4.427 4.350 0.000 0.000 0.264 193 E C 0.925 177.548 176.600 0.039 0.000 1.024 193 E CA 0.450 56.834 56.400 -0.027 0.000 0.903 193 E CB 1.289 30.995 29.700 0.010 0.000 0.963 193 E HN 0.769 nan 8.360 nan 0.000 0.432 194 S N 1.710 117.406 115.700 -0.007 0.000 2.392 194 S HA -0.290 4.180 4.470 0.000 0.000 0.232 194 S C 1.986 176.672 174.600 0.143 0.000 1.041 194 S CA 1.974 60.197 58.200 0.039 0.000 1.026 194 S CB -0.992 62.194 63.200 -0.023 0.000 0.845 194 S HN 0.751 nan 8.310 nan 0.000 0.465 195 T N 0.550 115.203 114.554 0.165 0.000 2.684 195 T HA -0.077 4.273 4.350 0.000 0.000 0.267 195 T C 1.879 176.931 174.700 0.586 0.000 1.036 195 T CA 1.580 63.894 62.100 0.358 0.000 1.148 195 T CB -0.540 68.581 68.868 0.423 0.000 0.863 195 T HN 0.227 nan 8.240 nan 0.000 0.436 196 M N 1.730 121.596 119.600 0.443 0.000 2.156 196 M HA 0.069 4.549 4.480 0.000 0.000 0.264 196 M C 2.355 178.862 176.300 0.346 0.000 1.067 196 M CA 1.055 56.593 55.300 0.397 0.000 1.131 196 M CB -1.618 31.178 32.600 0.327 0.000 1.368 196 M HN 0.307 nan 8.290 nan 0.000 0.416 197 N N 0.981 119.843 118.700 0.270 0.000 2.084 197 N HA -0.166 4.574 4.740 0.000 0.000 0.190 197 N C 1.514 177.160 175.510 0.227 0.000 1.030 197 N CA 1.562 54.741 53.050 0.214 0.000 0.849 197 N CB -0.083 38.491 38.487 0.145 0.000 1.012 197 N HN 0.428 nan 8.380 nan 0.000 0.423 198 E N -1.285 119.084 120.200 0.282 0.000 2.153 198 E HA -0.203 4.147 4.350 0.000 0.000 0.194 198 E C 1.593 178.405 176.600 0.353 0.000 0.988 198 E CA 0.805 57.396 56.400 0.318 0.000 0.811 198 E CB -0.189 29.729 29.700 0.363 0.000 0.746 198 E HN 0.470 nan 8.360 nan 0.000 0.466 199 Y N 1.227 121.667 120.300 0.234 0.000 2.133 199 Y HA -0.194 4.356 4.550 0.000 0.000 0.287 199 Y C 1.951 177.828 175.900 -0.038 0.000 1.134 199 Y CA 1.210 59.261 58.100 -0.081 0.000 1.133 199 Y CB -0.088 38.132 38.460 -0.401 0.000 0.987 199 Y HN -0.053 nan 8.280 nan 0.000 0.502 200 I N 1.007 121.562 120.570 -0.024 0.000 2.264 200 I HA -0.294 3.876 4.170 0.000 0.000 0.248 200 I C 2.383 178.448 176.117 -0.087 0.000 1.111 200 I CA 1.814 63.060 61.300 -0.091 0.000 1.382 200 I CB -1.408 36.647 38.000 0.092 0.000 1.060 200 I HN 0.439 nan 8.210 nan 0.000 0.418 201 E N 0.591 120.792 120.200 0.001 0.000 2.209 201 E HA -0.224 4.126 4.350 0.000 0.000 0.196 201 E C 1.174 177.768 176.600 -0.011 0.000 0.993 201 E CA 0.969 57.384 56.400 0.025 0.000 0.819 201 E CB 0.246 29.995 29.700 0.083 0.000 0.745 201 E HN 0.435 nan 8.360 nan 0.000 0.477 202 Q N 0.404 120.161 119.800 -0.072 0.000 2.189 202 Q HA 0.147 4.487 4.340 0.000 0.000 0.221 202 Q C -0.521 175.376 176.000 -0.171 0.000 0.848 202 Q CA 0.080 55.839 55.803 -0.074 0.000 1.007 202 Q CB 0.778 29.512 28.738 -0.008 0.000 1.116 202 Q HN 0.031 nan 8.270 nan 0.000 0.481 203 R N 0.662 121.036 120.500 -0.212 0.000 2.637 203 R HA 0.423 4.763 4.340 0.000 0.000 0.291 203 R C 0.130 176.369 176.300 -0.102 0.000 0.963 203 R CA -0.650 55.321 56.100 -0.215 0.000 0.901 203 R CB 1.461 31.565 30.300 -0.327 0.000 1.160 203 R HN -0.024 nan 8.270 nan 0.000 0.457 204 K N 2.790 123.149 120.400 -0.069 0.000 2.380 204 K HA 0.053 4.373 4.320 0.000 0.000 0.267 204 K C -1.358 175.227 176.600 -0.026 0.000 0.990 204 K CA -0.929 55.337 56.287 -0.034 0.000 0.946 204 K CB 0.451 32.938 32.500 -0.021 0.000 0.937 204 K HN 0.335 nan 8.250 nan 0.000 0.491 205 P HA 0.077 nan 4.420 nan 0.000 0.255 205 P C -0.715 176.584 177.300 -0.003 0.000 1.427 205 P CA -0.016 63.082 63.100 -0.005 0.000 0.863 205 P CB -0.453 31.249 31.700 0.002 0.000 1.444 206 c N 1.026 119.620 118.600 -0.010 0.000 4.167 206 c HA -0.118 4.452 4.570 0.000 0.000 0.302 206 c C 1.033 175.129 174.090 0.010 0.000 1.384 206 c CA 0.935 57.263 56.329 -0.003 0.000 2.041 206 c CB -3.162 39.347 42.510 -0.001 0.000 1.303 206 c HN 0.519 nan 8.230 nan 0.000 0.718 207 D N -0.519 119.890 120.400 0.015 0.000 2.440 207 D HA 0.194 4.834 4.640 0.000 0.000 0.216 207 D C 0.544 176.865 176.300 0.035 0.000 1.150 207 D CA 0.707 54.721 54.000 0.024 0.000 0.832 207 D CB 0.045 40.859 40.800 0.023 0.000 0.992 207 D HN 0.705 nan 8.370 nan 0.000 0.502 208 T N -2.771 111.806 114.554 0.038 0.000 2.942 208 T HA 0.703 5.053 4.350 0.000 0.000 0.289 208 T C -0.322 174.410 174.700 0.053 0.000 1.044 208 T CA -0.978 61.155 62.100 0.055 0.000 1.023 208 T CB 2.451 71.362 68.868 0.072 0.000 1.123 208 T HN 0.095 nan 8.240 nan 0.000 0.512 209 M N 1.482 121.118 119.600 0.060 0.000 2.421 209 M HA 0.465 4.945 4.480 0.000 0.000 0.287 209 M C -1.490 174.846 176.300 0.060 0.000 1.183 209 M CA -0.748 54.585 55.300 0.055 0.000 0.916 209 M CB 2.328 34.953 32.600 0.042 0.000 1.701 209 M HN 0.886 nan 8.290 nan 0.000 0.470 210 K N 3.991 124.429 120.400 0.063 0.000 2.258 210 K HA 0.598 4.918 4.320 0.000 0.000 0.284 210 K C -1.315 175.308 176.600 0.038 0.000 1.051 210 K CA -0.567 55.754 56.287 0.058 0.000 0.923 210 K CB 0.838 33.380 32.500 0.070 0.000 1.046 210 K HN 0.539 nan 8.250 nan 0.000 0.474 211 V N 0.810 120.739 119.914 0.026 0.000 2.735 211 V HA 0.891 5.011 4.120 0.000 0.000 0.310 211 V C 0.156 176.256 176.094 0.010 0.000 1.061 211 V CA 0.059 62.368 62.300 0.015 0.000 0.913 211 V CB 0.724 32.552 31.823 0.009 0.000 1.005 211 V HN 1.109 nan 8.190 nan 0.000 0.428 212 G N 2.114 110.919 108.800 0.009 0.000 2.828 212 G HA2 0.349 4.309 3.960 0.000 0.000 0.463 212 G HA3 0.349 4.309 3.960 0.000 0.000 0.463 212 G C 0.176 175.081 174.900 0.008 0.000 1.394 212 G CA -0.057 45.049 45.100 0.010 0.000 0.862 212 G HN 2.080 nan 8.290 nan 0.000 0.540 213 G N -0.503 108.303 108.800 0.009 0.000 2.547 213 G HA2 0.541 4.501 3.960 0.000 0.000 0.291 213 G HA3 0.541 4.501 3.960 0.000 0.000 0.291 213 G C 0.114 175.007 174.900 -0.011 0.000 1.211 213 G CA -0.220 44.879 45.100 -0.001 0.000 0.950 213 G HN 0.843 nan 8.290 nan 0.000 0.504 214 N N -0.340 118.337 118.700 -0.037 0.000 2.479 214 N HA 0.078 4.818 4.740 0.000 0.000 0.257 214 N C 1.529 176.991 175.510 -0.080 0.000 1.232 214 N CA -0.336 52.666 53.050 -0.081 0.000 0.920 214 N CB 1.474 39.894 38.487 -0.111 0.000 1.105 214 N HN 0.307 nan 8.380 nan 0.000 0.444 215 L N -0.108 121.016 121.223 -0.166 0.000 2.313 215 L HA -0.013 4.327 4.340 0.000 0.000 0.214 215 L C 0.323 177.060 176.870 -0.221 0.000 1.119 215 L CA 0.811 55.543 54.840 -0.180 0.000 0.809 215 L CB -0.388 41.360 42.059 -0.518 0.000 0.933 215 L HN 0.626 nan 8.230 nan 0.000 0.449 216 D N -2.553 117.656 120.400 -0.319 0.000 2.759 216 D HA 0.305 4.945 4.640 0.000 0.000 0.321 216 D C -0.918 175.258 176.300 -0.206 0.000 1.267 216 D CA -0.578 53.274 54.000 -0.246 0.000 0.933 216 D CB 1.438 41.999 40.800 -0.399 0.000 1.431 216 D HN -0.287 nan 8.370 nan 0.000 0.504 217 S N -0.897 114.704 115.700 -0.166 0.000 2.672 217 S HA 0.666 5.136 4.470 0.000 0.000 0.291 217 S C -0.612 173.882 174.600 -0.177 0.000 1.145 217 S CA -0.923 57.179 58.200 -0.163 0.000 1.013 217 S CB 1.239 64.370 63.200 -0.115 0.000 1.017 217 S HN 0.660 nan 8.310 nan 0.000 0.487 218 K N 1.035 121.299 120.400 -0.227 0.000 2.395 218 K HA 0.855 5.175 4.320 0.000 0.000 0.272 218 K C -0.493 175.915 176.600 -0.319 0.000 0.984 218 K CA -1.239 54.902 56.287 -0.243 0.000 0.816 218 K CB 0.807 33.164 32.500 -0.238 0.000 1.504 218 K HN 0.626 nan 8.250 nan 0.000 0.375 219 G N -0.446 108.145 108.800 -0.349 0.000 2.682 219 G HA2 0.566 4.526 3.960 0.000 0.000 0.290 219 G HA3 0.566 4.526 3.960 0.000 0.000 0.290 219 G C -2.017 172.625 174.900 -0.429 0.000 1.425 219 G CA -0.621 44.210 45.100 -0.448 0.000 0.807 219 G HN 0.282 nan 8.290 nan 0.000 0.482 220 Y N -0.436 119.538 120.300 -0.544 0.000 2.361 220 Y HA 0.725 5.275 4.550 0.000 0.000 0.332 220 Y C 0.865 176.359 175.900 -0.676 0.000 1.101 220 Y CA -0.993 56.705 58.100 -0.670 0.000 1.137 220 Y CB 2.084 39.941 38.460 -1.005 0.000 1.207 220 Y HN 0.744 nan 8.280 nan 0.000 0.463 221 G N 1.960 110.724 108.800 -0.061 0.000 2.619 221 G HA2 0.618 4.578 3.960 0.000 0.000 0.296 221 G HA3 0.618 4.578 3.960 0.000 0.000 0.296 221 G C -1.443 173.813 174.900 0.594 0.000 1.334 221 G CA -0.930 44.333 45.100 0.272 0.000 0.934 221 G HN 0.549 nan 8.290 nan 0.000 0.476 222 I N 1.452 122.344 120.570 0.537 0.000 2.416 222 I HA 0.410 4.580 4.170 0.000 0.000 0.288 222 I C 0.816 177.048 176.117 0.192 0.000 1.051 222 I CA -0.232 61.267 61.300 0.332 0.000 1.375 222 I CB 1.444 39.562 38.000 0.197 0.000 1.407 222 I HN 0.514 nan 8.210 nan 0.000 0.516 223 A N 5.150 127.986 122.820 0.028 0.000 2.312 223 A HA 0.813 5.133 4.320 0.000 0.000 0.326 223 A C -0.071 177.382 177.584 -0.219 0.000 1.172 223 A CA -0.375 51.498 52.037 -0.274 0.000 0.821 223 A CB 0.968 19.652 19.000 -0.526 0.000 1.166 223 A HN 0.723 nan 8.150 nan 0.000 0.493 224 T N -0.110 114.289 114.554 -0.258 0.000 2.896 224 T HA 0.730 5.080 4.350 0.000 0.000 0.297 224 T C -3.205 171.356 174.700 -0.232 0.000 1.108 224 T CA -2.068 59.912 62.100 -0.199 0.000 1.004 224 T CB 1.553 70.338 68.868 -0.138 0.000 1.159 224 T HN 0.300 nan 8.240 nan 0.000 0.499 225 P HA 0.228 nan 4.420 nan 0.000 0.269 225 P C -0.268 176.929 177.300 -0.172 0.000 1.209 225 P CA -0.483 62.496 63.100 -0.201 0.000 0.776 225 P CB 0.389 31.992 31.700 -0.162 0.000 0.876 226 K N 1.556 121.852 120.400 -0.174 0.000 2.489 226 K HA 0.185 4.505 4.320 0.000 0.000 0.278 226 K C 1.298 177.838 176.600 -0.099 0.000 1.000 226 K CA 1.301 57.509 56.287 -0.131 0.000 1.012 226 K CB -0.471 31.955 32.500 -0.124 0.000 0.903 226 K HN 0.831 nan 8.250 nan 0.000 0.485 227 G N 1.562 110.316 108.800 -0.077 0.000 2.162 227 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 227 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 227 G C 0.192 175.056 174.900 -0.061 0.000 0.976 227 G CA 0.535 45.599 45.100 -0.060 0.000 0.655 227 G HN 0.633 nan 8.290 nan 0.000 0.533 228 S N 0.082 115.737 115.700 -0.075 0.000 2.573 228 S HA 0.466 4.936 4.470 0.000 0.000 0.277 228 S C 1.857 176.422 174.600 -0.058 0.000 1.346 228 S CA 0.926 59.080 58.200 -0.077 0.000 1.034 228 S CB 0.903 64.043 63.200 -0.099 0.000 0.879 228 S HN 1.520 nan 8.310 nan 0.000 0.528 229 S N 3.810 119.477 115.700 -0.056 0.000 2.603 229 S HA 0.080 4.550 4.470 0.000 0.000 0.220 229 S C 1.263 175.844 174.600 -0.031 0.000 0.967 229 S CA -0.055 58.123 58.200 -0.036 0.000 0.920 229 S CB -0.144 63.038 63.200 -0.031 0.000 0.773 229 S HN 0.587 nan 8.310 nan 0.000 0.529 230 L N 1.788 122.978 121.223 -0.054 0.000 2.354 230 L HA 0.425 4.765 4.340 0.000 0.000 0.212 230 L C 2.432 179.296 176.870 -0.010 0.000 1.091 230 L CA 0.926 55.740 54.840 -0.043 0.000 0.828 230 L CB -1.313 40.670 42.059 -0.128 0.000 0.973 230 L HN 0.401 nan 8.230 nan 0.000 0.461 231 G N 0.119 108.902 108.800 -0.028 0.000 2.631 231 G HA2 -0.475 3.485 3.960 0.000 0.000 0.219 231 G HA3 -0.475 3.485 3.960 0.000 0.000 0.219 231 G C 1.502 176.410 174.900 0.012 0.000 1.214 231 G CA 1.389 46.480 45.100 -0.015 0.000 0.785 231 G HN 0.462 nan 8.290 nan 0.000 0.596 232 N N 1.067 119.774 118.700 0.012 0.000 2.069 232 N HA -0.032 4.708 4.740 0.000 0.000 0.191 232 N C 2.414 177.945 175.510 0.035 0.000 1.031 232 N CA 2.212 55.276 53.050 0.022 0.000 0.852 232 N CB -0.494 38.004 38.487 0.017 0.000 1.018 232 N HN 0.327 nan 8.380 nan 0.000 0.423 233 A N -0.149 122.698 122.820 0.046 0.000 1.902 233 A HA -0.064 4.256 4.320 0.000 0.000 0.217 233 A C 2.450 180.078 177.584 0.074 0.000 1.181 233 A CA 1.597 53.673 52.037 0.065 0.000 0.623 233 A CB -0.917 18.138 19.000 0.090 0.000 0.818 233 A HN 0.203 nan 8.150 nan 0.000 0.443 234 V N 0.812 120.776 119.914 0.083 0.000 2.343 234 V HA -0.266 3.854 4.120 0.000 0.000 0.247 234 V C 2.445 178.578 176.094 0.065 0.000 1.051 234 V CA 2.354 64.706 62.300 0.087 0.000 1.036 234 V CB -1.078 30.797 31.823 0.087 0.000 0.654 234 V HN 0.772 nan 8.190 nan 0.000 0.451 235 N N 0.311 119.046 118.700 0.059 0.000 2.084 235 N HA -0.144 4.596 4.740 0.000 0.000 0.190 235 N C 1.669 177.204 175.510 0.042 0.000 1.030 235 N CA 1.679 54.764 53.050 0.059 0.000 0.849 235 N CB -0.289 38.228 38.487 0.051 0.000 1.012 235 N HN 0.437 nan 8.380 nan 0.000 0.423 236 L N -0.369 120.873 121.223 0.032 0.000 2.141 236 L HA -0.036 4.304 4.340 0.000 0.000 0.209 236 L C 2.410 179.276 176.870 -0.007 0.000 1.094 236 L CA 1.015 55.865 54.840 0.016 0.000 0.763 236 L CB -0.602 41.469 42.059 0.020 0.000 0.908 236 L HN 0.247 nan 8.230 nan 0.000 0.437 237 A N -0.131 122.685 122.820 -0.007 0.000 1.898 237 A HA -0.135 4.185 4.320 0.000 0.000 0.216 237 A C 2.348 179.877 177.584 -0.091 0.000 1.181 237 A CA 1.615 53.609 52.037 -0.071 0.000 0.620 237 A CB -0.769 18.216 19.000 -0.024 0.000 0.819 237 A HN 0.168 nan 8.150 nan 0.000 0.442 238 V N 0.248 120.154 119.914 -0.013 0.000 2.332 238 V HA -0.274 3.846 4.120 0.000 0.000 0.248 238 V C 2.572 178.676 176.094 0.016 0.000 1.055 238 V CA 2.005 64.320 62.300 0.025 0.000 1.038 238 V CB -0.774 31.116 31.823 0.111 0.000 0.651 238 V HN 0.570 nan 8.190 nan 0.000 0.450 239 L N -0.372 120.857 121.223 0.011 0.000 2.083 239 L HA -0.216 4.124 4.340 0.000 0.000 0.209 239 L C 2.585 179.442 176.870 -0.023 0.000 1.083 239 L CA 1.895 56.738 54.840 0.005 0.000 0.752 239 L CB -0.584 41.479 42.059 0.007 0.000 0.899 239 L HN 0.316 nan 8.230 nan 0.000 0.433 240 K N 0.566 120.929 120.400 -0.063 0.000 2.057 240 K HA -0.147 4.173 4.320 0.000 0.000 0.206 240 K C 2.172 178.702 176.600 -0.116 0.000 1.050 240 K CA 1.079 57.308 56.287 -0.096 0.000 0.935 240 K CB -0.021 32.385 32.500 -0.158 0.000 0.715 240 K HN 0.207 nan 8.250 nan 0.000 0.439 241 L N 1.083 122.215 121.223 -0.152 0.000 2.042 241 L HA -0.228 4.112 4.340 0.000 0.000 0.210 241 L C 2.374 179.227 176.870 -0.028 0.000 1.076 241 L CA 1.283 56.054 54.840 -0.114 0.000 0.749 241 L CB -0.633 41.359 42.059 -0.112 0.000 0.893 241 L HN 0.337 nan 8.230 nan 0.000 0.432 242 N N 0.479 119.180 118.700 0.002 0.000 2.120 242 N HA -0.203 4.537 4.740 0.000 0.000 0.188 242 N C 1.711 177.232 175.510 0.017 0.000 1.024 242 N CA 1.498 54.567 53.050 0.032 0.000 0.852 242 N CB 0.039 38.554 38.487 0.047 0.000 1.003 242 N HN 0.299 nan 8.380 nan 0.000 0.424 243 E N -0.449 119.753 120.200 0.002 0.000 2.274 243 E HA -0.068 4.282 4.350 0.000 0.000 0.194 243 E C 1.322 177.923 176.600 0.003 0.000 0.996 243 E CA 0.536 56.937 56.400 0.002 0.000 0.840 243 E CB 0.031 29.730 29.700 -0.002 0.000 0.772 243 E HN 0.550 nan 8.360 nan 0.000 0.491 244 Q N -0.702 119.097 119.800 -0.002 0.000 2.403 244 Q HA 0.070 4.410 4.340 0.000 0.000 0.203 244 Q C 1.037 177.047 176.000 0.016 0.000 0.932 244 Q CA 0.505 56.312 55.803 0.006 0.000 0.945 244 Q CB 0.953 29.692 28.738 0.003 0.000 1.045 244 Q HN 0.394 nan 8.270 nan 0.000 0.511 245 G N 1.415 110.227 108.800 0.020 0.000 2.179 245 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 245 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 245 G C 0.646 175.570 174.900 0.040 0.000 0.977 245 G CA 0.532 45.651 45.100 0.031 0.000 0.641 245 G HN 0.410 nan 8.290 nan 0.000 0.533 246 L N 0.464 121.706 121.223 0.031 0.000 2.046 246 L HA 0.159 4.499 4.340 0.000 0.000 0.208 246 L C 2.799 179.697 176.870 0.048 0.000 1.077 246 L CA 2.430 57.289 54.840 0.031 0.000 0.747 246 L CB -0.262 41.802 42.059 0.009 0.000 0.896 246 L HN 0.401 nan 8.230 nan 0.000 0.432 247 L N -0.689 120.574 121.223 0.067 0.000 2.083 247 L HA -0.211 4.129 4.340 0.000 0.000 0.209 247 L C 2.189 179.174 176.870 0.192 0.000 1.083 247 L CA 1.260 56.185 54.840 0.143 0.000 0.752 247 L CB -0.938 41.238 42.059 0.194 0.000 0.899 247 L HN 0.334 nan 8.230 nan 0.000 0.433 248 D N 0.094 120.572 120.400 0.129 0.000 2.144 248 D HA -0.171 4.469 4.640 0.000 0.000 0.200 248 D C 2.113 178.495 176.300 0.137 0.000 0.978 248 D CA 1.040 55.112 54.000 0.120 0.000 0.833 248 D CB 0.074 40.919 40.800 0.076 0.000 0.961 248 D HN 0.258 nan 8.370 nan 0.000 0.470 249 K N 0.636 121.104 120.400 0.113 0.000 2.026 249 K HA -0.059 4.261 4.320 0.000 0.000 0.208 249 K C 2.308 178.995 176.600 0.145 0.000 1.048 249 K CA 0.647 56.995 56.287 0.102 0.000 0.929 249 K CB -0.060 32.479 32.500 0.066 0.000 0.713 249 K HN 0.056 nan 8.250 nan 0.000 0.439 250 L N 0.689 122.016 121.223 0.174 0.000 2.083 250 L HA -0.180 4.160 4.340 0.000 0.000 0.209 250 L C 2.492 179.703 176.870 0.568 0.000 1.083 250 L CA 1.120 56.130 54.840 0.285 0.000 0.752 250 L CB -0.423 41.642 42.059 0.011 0.000 0.899 250 L HN 0.170 nan 8.230 nan 0.000 0.433 251 K N 0.754 121.456 120.400 0.504 0.000 2.057 251 K HA -0.157 4.163 4.320 0.000 0.000 0.207 251 K C 1.818 178.631 176.600 0.354 0.000 1.049 251 K CA 1.540 58.040 56.287 0.355 0.000 0.931 251 K CB -0.139 32.402 32.500 0.068 0.000 0.714 251 K HN 0.219 nan 8.250 nan 0.000 0.440 252 N N 0.634 119.516 118.700 0.304 0.000 2.270 252 N HA -0.139 4.601 4.740 0.000 0.000 0.181 252 N C 1.508 177.150 175.510 0.219 0.000 1.016 252 N CA 1.020 54.269 53.050 0.330 0.000 0.870 252 N CB -0.115 38.526 38.487 0.257 0.000 0.979 252 N HN 0.367 nan 8.380 nan 0.000 0.431 253 K N -0.051 120.423 120.400 0.124 0.000 2.097 253 K HA -0.107 4.213 4.320 0.000 0.000 0.205 253 K C 1.210 177.631 176.600 -0.298 0.000 1.050 253 K CA 1.043 57.242 56.287 -0.146 0.000 0.938 253 K CB -0.055 32.265 32.500 -0.301 0.000 0.718 253 K HN 0.148 nan 8.250 nan 0.000 0.442 254 W N -1.028 120.425 121.300 0.256 0.000 3.114 254 W HA 0.146 4.806 4.660 0.000 0.000 0.279 254 W C 1.752 178.302 176.519 0.051 0.000 1.277 254 W CA -0.796 56.634 57.345 0.142 0.000 1.630 254 W CB 0.181 29.706 29.460 0.108 0.000 1.087 254 W HN 0.139 nan 8.180 nan 0.000 0.637 255 W N -1.680 119.622 121.300 0.003 0.000 3.008 255 W HA -0.039 4.621 4.660 0.000 0.000 0.273 255 W C 1.690 177.993 176.519 -0.361 0.000 1.012 255 W CA 0.730 57.918 57.345 -0.263 0.000 1.885 255 W CB -0.995 27.969 29.460 -0.826 0.000 1.150 255 W HN -0.180 nan 8.180 nan 0.000 0.564 256 Y N 0.871 121.392 120.300 0.367 0.000 2.314 256 Y HA -0.072 4.478 4.550 0.000 0.000 0.294 256 Y C 2.061 178.025 175.900 0.107 0.000 1.119 256 Y CA 0.705 58.922 58.100 0.194 0.000 1.179 256 Y CB -1.157 37.398 38.460 0.158 0.000 1.025 256 Y HN -0.125 nan 8.280 nan 0.000 0.541 257 D N 0.172 120.682 120.400 0.183 0.000 2.310 257 D HA -0.095 4.545 4.640 0.000 0.000 0.212 257 D C 1.598 177.915 176.300 0.028 0.000 0.965 257 D CA 0.851 54.897 54.000 0.076 0.000 0.879 257 D CB 0.044 40.849 40.800 0.009 0.000 0.921 257 D HN 0.257 nan 8.370 nan 0.000 0.510 258 K N 0.601 121.020 120.400 0.032 0.000 2.356 258 K HA 0.102 4.422 4.320 0.000 0.000 0.195 258 K C 1.191 177.798 176.600 0.012 0.000 1.037 258 K CA -0.082 56.216 56.287 0.017 0.000 1.014 258 K CB -0.142 32.397 32.500 0.065 0.000 0.815 258 K HN 0.006 nan 8.250 nan 0.000 0.507 259 G N 1.842 110.662 108.800 0.033 0.000 2.341 259 G HA2 -0.163 3.797 3.960 0.000 0.000 0.231 259 G HA3 -0.163 3.797 3.960 0.000 0.000 0.231 259 G C 0.185 175.084 174.900 -0.002 0.000 1.206 259 G CA 0.043 45.152 45.100 0.016 0.000 0.865 259 G HN 0.277 nan 8.290 nan 0.000 0.515 260 E N 0.268 120.450 120.200 -0.030 0.000 2.562 260 E HA 0.112 4.462 4.350 0.000 0.000 0.214 260 E C 0.508 177.102 176.600 -0.011 0.000 0.979 260 E CA -0.334 56.053 56.400 -0.022 0.000 1.002 260 E CB 0.570 30.245 29.700 -0.041 0.000 1.048 260 E HN 0.480 nan 8.360 nan 0.000 0.488 261 c N 0.000 118.597 118.600 -0.005 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.332 56.329 0.005 0.000 1.963 261 c CB 0.000 42.513 42.510 0.004 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568