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 2cdy_1_C DATA FIRST_RESID -1 DATA SEQUENCE LXAYTLPQLP YAYDALEPHI DARTMEIHHT KHHQTYVDNA NKALEGTEFA DATA SEQUENCE DLPVEQLIQQ LDRVPADKKG ALRNNAGGHA NHSMFWQIMG QGQXXNGANQ DATA SEQUENCE PSGELLDAIN SAFGSFDAFK QKFEDAAKTR FGSGWAWLVV KDGKLDVVST DATA SEQUENCE ANQDNPLMGE AIAGVSGTPI LGVDVWEHAY YLNYQNRRPD YLAAFWNVVN DATA SEQUENCE WDEVSKRYAA AK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.840 176.870 -0.050 0.000 1.165 -1 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 -1 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 2 Y N 1.524 121.834 120.300 0.018 0.000 2.480 2 Y HA 0.406 4.956 4.550 -0.001 0.000 0.338 2 Y C 1.241 177.099 175.900 -0.071 0.000 1.220 2 Y CA 0.688 58.780 58.100 -0.013 0.000 1.430 2 Y CB 0.693 39.059 38.460 -0.157 0.000 1.311 2 Y HN 0.727 nan 8.280 nan 0.000 0.575 3 T N 0.593 115.228 114.554 0.134 0.000 2.907 3 T HA 0.423 4.772 4.350 -0.001 0.000 0.292 3 T C -1.027 173.672 174.700 -0.002 0.000 1.043 3 T CA -1.142 60.981 62.100 0.038 0.000 1.003 3 T CB 1.624 70.529 68.868 0.062 0.000 1.084 3 T HN 0.449 nan 8.240 nan 0.000 0.483 4 L N 4.156 125.331 121.223 -0.080 0.000 2.433 4 L HA 0.393 4.732 4.340 -0.001 0.000 0.275 4 L C -1.939 174.936 176.870 0.009 0.000 1.128 4 L CA -1.205 53.544 54.840 -0.152 0.000 0.875 4 L CB -0.113 41.794 42.059 -0.254 0.000 1.171 4 L HN 0.553 nan 8.230 nan 0.000 0.463 5 P HA 0.231 nan 4.420 nan 0.000 0.274 5 P C -0.990 176.416 177.300 0.176 0.000 1.237 5 P CA -0.335 62.870 63.100 0.175 0.000 0.793 5 P CB 0.524 32.380 31.700 0.259 0.000 0.977 6 Q N 2.060 121.904 119.800 0.073 0.000 2.327 6 Q HA 0.299 4.638 4.340 -0.001 0.000 0.254 6 Q C 0.293 176.174 176.000 -0.199 0.000 0.952 6 Q CA -0.446 55.342 55.803 -0.025 0.000 0.884 6 Q CB -0.285 28.420 28.738 -0.055 0.000 1.224 6 Q HN 0.519 nan 8.270 nan 0.000 0.422 7 L N 2.829 123.749 121.223 -0.504 0.000 2.483 7 L HA 0.148 4.487 4.340 -0.001 0.000 0.276 7 L C -1.146 175.347 176.870 -0.628 0.000 1.213 7 L CA -1.368 53.015 54.840 -0.763 0.000 0.843 7 L CB 1.004 42.427 42.059 -1.060 0.000 1.107 7 L HN 0.694 nan 8.230 nan 0.000 0.487 8 P HA 0.014 nan 4.420 nan 0.000 0.247 8 P C -1.318 175.786 177.300 -0.327 0.000 1.225 8 P CA 0.664 63.507 63.100 -0.428 0.000 0.768 8 P CB -0.035 31.546 31.700 -0.199 0.000 1.020 9 Y N -4.004 116.211 120.300 -0.141 0.000 2.713 9 Y HA 0.698 5.248 4.550 -0.001 0.000 0.335 9 Y C -0.414 175.351 175.900 -0.224 0.000 1.222 9 Y CA -2.728 55.293 58.100 -0.133 0.000 1.061 9 Y CB -0.002 38.413 38.460 -0.076 0.000 1.314 9 Y HN -0.168 nan 8.280 nan 0.000 0.453 10 A N 0.240 123.084 122.820 0.040 0.000 2.386 10 A HA 0.326 4.645 4.320 -0.001 0.000 0.246 10 A C -0.049 177.532 177.584 -0.005 0.000 1.089 10 A CA -0.195 51.781 52.037 -0.101 0.000 0.790 10 A CB -0.241 18.741 19.000 -0.030 0.000 1.042 10 A HN 0.811 nan 8.150 nan 0.000 0.497 11 Y N 0.277 120.612 120.300 0.058 0.000 2.274 11 Y HA -0.146 4.403 4.550 -0.001 0.000 0.290 11 Y C 1.904 177.852 175.900 0.080 0.000 1.145 11 Y CA 1.886 60.024 58.100 0.063 0.000 1.203 11 Y CB -0.258 38.224 38.460 0.037 0.000 0.984 11 Y HN 0.770 nan 8.280 nan 0.000 0.533 12 D N -1.070 119.445 120.400 0.191 0.000 2.340 12 D HA 0.099 4.738 4.640 -0.001 0.000 0.220 12 D C 1.790 178.128 176.300 0.063 0.000 1.039 12 D CA 0.679 54.748 54.000 0.115 0.000 0.866 12 D CB -0.527 40.322 40.800 0.082 0.000 0.913 12 D HN 0.171 nan 8.370 nan 0.000 0.523 13 A N 0.538 123.393 122.820 0.059 0.000 2.070 13 A HA -0.018 4.301 4.320 -0.001 0.000 0.220 13 A C 1.997 179.532 177.584 -0.083 0.000 1.159 13 A CA 0.743 52.766 52.037 -0.023 0.000 0.656 13 A CB -0.524 18.450 19.000 -0.043 0.000 0.800 13 A HN 0.370 nan 8.150 nan 0.000 0.453 14 L N -0.099 121.095 121.223 -0.048 0.000 2.769 14 L HA 0.149 4.488 4.340 -0.001 0.000 0.240 14 L C -0.068 176.822 176.870 0.033 0.000 1.163 14 L CA -0.457 54.380 54.840 -0.005 0.000 0.962 14 L CB -0.084 41.986 42.059 0.019 0.000 1.258 14 L HN 0.232 nan 8.230 nan 0.000 0.513 15 E N 2.269 122.457 120.200 -0.019 0.000 2.415 15 E HA 0.032 4.381 4.350 -0.001 0.000 0.262 15 E C -1.510 174.913 176.600 -0.294 0.000 1.038 15 E CA -0.977 55.371 56.400 -0.087 0.000 0.921 15 E CB 0.802 30.476 29.700 -0.044 0.000 0.950 15 E HN 0.025 nan 8.360 nan 0.000 0.438 16 P HA 0.085 nan 4.420 nan 0.000 0.262 16 P C 0.319 177.558 177.300 -0.102 0.000 1.304 16 P CA 0.483 63.457 63.100 -0.211 0.000 0.859 16 P CB 0.146 31.749 31.700 -0.162 0.000 1.310 17 H N 0.154 119.312 119.070 0.147 0.000 2.363 17 H HA 0.141 4.696 4.556 -0.001 0.000 0.301 17 H C 0.915 176.461 175.328 0.362 0.000 1.074 17 H CA 0.629 56.825 56.048 0.247 0.000 1.354 17 H CB -0.073 29.787 29.762 0.162 0.000 1.397 17 H HN 0.123 nan 8.280 nan 0.000 0.516 18 I N 2.352 123.143 120.570 0.368 0.000 2.498 18 I HA 0.106 4.275 4.170 -0.001 0.000 0.290 18 I C -0.734 175.518 176.117 0.224 0.000 1.032 18 I CA -1.116 60.406 61.300 0.370 0.000 1.073 18 I CB 2.008 40.267 38.000 0.432 0.000 1.251 18 I HN 0.214 nan 8.210 nan 0.000 0.426 19 D N 5.504 126.016 120.400 0.186 0.000 2.341 19 D HA 0.153 4.792 4.640 -0.001 0.000 0.245 19 D C 0.863 177.247 176.300 0.139 0.000 1.106 19 D CA -0.442 53.625 54.000 0.112 0.000 0.905 19 D CB 2.048 42.882 40.800 0.057 0.000 1.202 19 D HN 0.608 nan 8.370 nan 0.000 0.426 20 A N 2.795 125.680 122.820 0.110 0.000 1.933 20 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 20 A C 2.246 179.874 177.584 0.072 0.000 1.175 20 A CA 1.382 53.496 52.037 0.128 0.000 0.628 20 A CB -0.557 18.513 19.000 0.116 0.000 0.814 20 A HN 0.705 nan 8.150 nan 0.000 0.444 21 R N -0.896 119.632 120.500 0.046 0.000 2.073 21 R HA -0.116 4.223 4.340 -0.001 0.000 0.234 21 R C 2.213 178.537 176.300 0.039 0.000 1.134 21 R CA 1.971 58.077 56.100 0.010 0.000 0.952 21 R CB -0.578 29.730 30.300 0.013 0.000 0.850 21 R HN 0.509 nan 8.270 nan 0.000 0.433 22 T N 1.309 115.926 114.554 0.104 0.000 2.652 22 T HA -0.176 4.173 4.350 -0.001 0.000 0.267 22 T C 1.850 176.712 174.700 0.270 0.000 1.039 22 T CA 1.545 63.752 62.100 0.179 0.000 1.153 22 T CB -0.093 68.900 68.868 0.209 0.000 0.863 22 T HN 0.144 nan 8.240 nan 0.000 0.428 23 M N 1.013 120.775 119.600 0.270 0.000 2.080 23 M HA -0.106 4.373 4.480 -0.001 0.000 0.260 23 M C 2.332 178.700 176.300 0.113 0.000 1.068 23 M CA 1.576 57.063 55.300 0.313 0.000 1.109 23 M CB -1.180 31.628 32.600 0.347 0.000 1.342 23 M HN 0.412 nan 8.290 nan 0.000 0.405 24 E N 0.427 120.487 120.200 -0.233 0.000 2.047 24 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 24 E C 2.037 178.514 176.600 -0.204 0.000 0.987 24 E CA 1.196 57.179 56.400 -0.695 0.000 0.799 24 E CB -0.043 29.144 29.700 -0.854 0.000 0.752 24 E HN 0.495 nan 8.360 nan 0.000 0.449 25 I N 0.146 120.691 120.570 -0.041 0.000 2.202 25 I HA -0.259 3.911 4.170 -0.001 0.000 0.242 25 I C 2.586 178.831 176.117 0.214 0.000 1.091 25 I CA 1.502 62.821 61.300 0.032 0.000 1.368 25 I CB -0.563 37.466 38.000 0.048 0.000 1.058 25 I HN 0.314 nan 8.210 nan 0.000 0.410 26 H N -0.497 118.732 119.070 0.266 0.000 2.353 26 H HA -0.304 4.251 4.556 -0.001 0.000 0.298 26 H C 2.427 178.061 175.328 0.510 0.000 1.103 26 H CA 2.039 58.356 56.048 0.450 0.000 1.293 26 H CB 0.144 30.289 29.762 0.638 0.000 1.372 26 H HN 0.327 nan 8.280 nan 0.000 0.501 27 H N -0.417 118.850 119.070 0.329 0.000 2.284 27 H HA -0.079 4.476 4.556 -0.001 0.000 0.304 27 H C 2.496 177.902 175.328 0.131 0.000 1.069 27 H CA 2.428 58.577 56.048 0.168 0.000 1.327 27 H CB -0.462 29.226 29.762 -0.123 0.000 1.387 27 H HN 0.414 nan 8.280 nan 0.000 0.498 28 T N -1.977 112.544 114.554 -0.055 0.000 3.067 28 T HA 0.077 4.426 4.350 -0.001 0.000 0.261 28 T C 1.525 176.132 174.700 -0.154 0.000 1.110 28 T CA 0.388 62.383 62.100 -0.176 0.000 1.113 28 T CB 0.258 69.059 68.868 -0.112 0.000 0.917 28 T HN 0.108 nan 8.240 nan 0.000 0.499 29 K N 0.292 120.609 120.400 -0.139 0.000 2.267 29 K HA 0.232 4.552 4.320 -0.001 0.000 0.213 29 K C 2.320 178.725 176.600 -0.325 0.000 1.060 29 K CA 0.623 56.760 56.287 -0.251 0.000 0.935 29 K CB -0.610 31.691 32.500 -0.333 0.000 1.096 29 K HN 0.369 nan 8.250 nan 0.000 0.468 30 H N 0.468 119.427 119.070 -0.186 0.000 2.299 30 H HA -0.072 4.483 4.556 -0.001 0.000 0.302 30 H C 2.211 177.287 175.328 -0.421 0.000 1.078 30 H CA 1.645 57.458 56.048 -0.393 0.000 1.323 30 H CB -0.224 29.287 29.762 -0.419 0.000 1.381 30 H HN 0.423 nan 8.280 nan 0.000 0.498 31 H N 0.369 119.388 119.070 -0.085 0.000 2.326 31 H HA -0.161 4.394 4.556 -0.001 0.000 0.301 31 H C 2.523 177.844 175.328 -0.010 0.000 1.081 31 H CA 1.171 57.244 56.048 0.042 0.000 1.334 31 H CB 0.460 30.415 29.762 0.323 0.000 1.385 31 H HN 0.148 nan 8.280 nan 0.000 0.504 32 Q N 0.330 120.111 119.800 -0.033 0.000 2.062 32 Q HA -0.155 4.184 4.340 -0.001 0.000 0.209 32 Q C 2.275 178.215 176.000 -0.099 0.000 0.996 32 Q CA 2.725 58.452 55.803 -0.127 0.000 0.859 32 Q CB -0.632 28.008 28.738 -0.165 0.000 0.920 32 Q HN 0.419 nan 8.270 nan 0.000 0.415 33 T N -0.115 114.334 114.554 -0.175 0.000 2.720 33 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 33 T C 1.308 175.951 174.700 -0.096 0.000 1.037 33 T CA 1.639 63.623 62.100 -0.193 0.000 1.144 33 T CB -0.495 68.177 68.868 -0.326 0.000 0.864 33 T HN 0.334 nan 8.240 nan 0.000 0.444 34 Y N 0.988 121.319 120.300 0.051 0.000 2.181 34 Y HA -0.053 4.496 4.550 -0.001 0.000 0.288 34 Y C 2.600 178.556 175.900 0.093 0.000 1.146 34 Y CA -0.332 57.825 58.100 0.095 0.000 1.164 34 Y CB -1.260 37.284 38.460 0.140 0.000 0.982 34 Y HN 0.024 nan 8.280 nan 0.000 0.515 35 V N 0.250 120.273 119.914 0.182 0.000 2.295 35 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 35 V C 1.932 178.054 176.094 0.046 0.000 1.049 35 V CA 2.190 64.493 62.300 0.005 0.000 1.024 35 V CB -0.595 31.133 31.823 -0.158 0.000 0.648 35 V HN 0.303 nan 8.190 nan 0.000 0.447 36 D N 0.243 120.654 120.400 0.018 0.000 2.117 36 D HA -0.131 4.509 4.640 -0.001 0.000 0.197 36 D C 2.022 178.343 176.300 0.034 0.000 0.987 36 D CA 1.247 55.250 54.000 0.006 0.000 0.829 36 D CB -0.410 40.376 40.800 -0.023 0.000 0.961 36 D HN 0.372 nan 8.370 nan 0.000 0.460 37 N N 0.215 118.956 118.700 0.068 0.000 2.354 37 N HA 0.022 4.761 4.740 -0.001 0.000 0.179 37 N C 1.606 177.182 175.510 0.110 0.000 1.021 37 N CA 0.815 53.917 53.050 0.086 0.000 0.887 37 N CB -0.160 38.394 38.487 0.111 0.000 0.974 37 N HN 0.098 nan 8.380 nan 0.000 0.437 38 A N 1.539 124.453 122.820 0.156 0.000 1.873 38 A HA -0.125 4.194 4.320 -0.001 0.000 0.215 38 A C 2.049 179.678 177.584 0.075 0.000 1.186 38 A CA 1.286 53.435 52.037 0.186 0.000 0.616 38 A CB -0.515 18.708 19.000 0.372 0.000 0.823 38 A HN 0.183 nan 8.150 nan 0.000 0.442 39 N N -0.040 118.679 118.700 0.031 0.000 2.069 39 N HA -0.185 4.555 4.740 -0.001 0.000 0.191 39 N C 1.681 177.172 175.510 -0.032 0.000 1.031 39 N CA 1.826 54.841 53.050 -0.058 0.000 0.852 39 N CB -0.356 38.102 38.487 -0.047 0.000 1.018 39 N HN 0.503 nan 8.380 nan 0.000 0.423 40 K N 1.058 121.458 120.400 0.000 0.000 2.057 40 K HA 0.052 4.372 4.320 -0.001 0.000 0.207 40 K C 1.778 178.386 176.600 0.013 0.000 1.049 40 K CA 1.344 57.634 56.287 0.005 0.000 0.931 40 K CB -0.551 31.957 32.500 0.014 0.000 0.714 40 K HN 0.142 nan 8.250 nan 0.000 0.440 41 A N 0.234 123.070 122.820 0.027 0.000 1.930 41 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 41 A C 2.164 179.765 177.584 0.028 0.000 1.175 41 A CA 1.340 53.398 52.037 0.035 0.000 0.627 41 A CB -0.521 18.511 19.000 0.053 0.000 0.815 41 A HN 0.322 nan 8.150 nan 0.000 0.443 42 L N -0.562 120.666 121.223 0.007 0.000 2.240 42 L HA -0.007 4.332 4.340 -0.001 0.000 0.211 42 L C 0.995 177.865 176.870 -0.000 0.000 1.106 42 L CA 0.054 54.894 54.840 -0.000 0.000 0.793 42 L CB -0.232 41.775 42.059 -0.087 0.000 0.927 42 L HN 0.351 nan 8.230 nan 0.000 0.446 43 E N 0.759 120.950 120.200 -0.015 0.000 2.529 43 E HA 0.063 4.412 4.350 -0.001 0.000 0.259 43 E C 0.961 177.564 176.600 0.005 0.000 0.966 43 E CA 0.690 57.082 56.400 -0.014 0.000 0.937 43 E CB 0.247 29.939 29.700 -0.015 0.000 0.923 43 E HN 0.306 nan 8.360 nan 0.000 0.468 44 G N 3.365 112.166 108.800 0.001 0.000 2.198 44 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.260 44 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.260 44 G C 0.291 175.206 174.900 0.024 0.000 1.025 44 G CA 0.861 45.966 45.100 0.007 0.000 0.769 44 G HN 0.959 nan 8.290 nan 0.000 0.507 45 T N -5.674 108.903 114.554 0.038 0.000 2.940 45 T HA 0.803 5.152 4.350 -0.001 0.000 0.288 45 T C 0.965 175.672 174.700 0.012 0.000 1.045 45 T CA 0.819 62.966 62.100 0.078 0.000 1.018 45 T CB 1.758 70.746 68.868 0.199 0.000 1.151 45 T HN 1.052 nan 8.240 nan 0.000 0.529 46 E N -0.143 120.010 120.200 -0.079 0.000 2.427 46 E HA 0.182 4.531 4.350 -0.001 0.000 0.196 46 E C 0.976 177.333 176.600 -0.404 0.000 1.028 46 E CA 0.519 56.732 56.400 -0.313 0.000 0.864 46 E CB -0.790 28.601 29.700 -0.514 0.000 0.813 46 E HN 0.726 nan 8.360 nan 0.000 0.514 47 F N -0.679 119.269 119.950 -0.003 0.000 2.693 47 F HA 0.470 4.996 4.527 -0.002 0.000 0.303 47 F C 2.429 178.224 175.800 -0.008 0.000 1.097 47 F CA 0.235 58.239 58.000 0.006 0.000 1.330 47 F CB 0.581 39.593 39.000 0.019 0.000 1.067 47 F HN 0.262 nan 8.300 nan 0.000 0.565 48 A N -0.450 122.415 122.820 0.075 0.000 2.119 48 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 48 A C 1.693 179.263 177.584 -0.025 0.000 1.153 48 A CA 1.403 53.427 52.037 -0.021 0.000 0.692 48 A CB -0.349 18.619 19.000 -0.053 0.000 0.799 48 A HN 0.165 nan 8.150 nan 0.000 0.458 49 D N -0.478 119.933 120.400 0.018 0.000 2.350 49 D HA 0.169 4.808 4.640 -0.001 0.000 0.213 49 D C 0.498 176.848 176.300 0.084 0.000 1.031 49 D CA 0.129 54.148 54.000 0.033 0.000 0.861 49 D CB 0.086 40.892 40.800 0.010 0.000 0.926 49 D HN 0.388 nan 8.370 nan 0.000 0.520 50 L N 1.887 123.186 121.223 0.127 0.000 2.453 50 L HA 0.244 4.583 4.340 -0.001 0.000 0.261 50 L C -1.922 175.082 176.870 0.224 0.000 1.179 50 L CA -1.693 53.242 54.840 0.158 0.000 0.813 50 L CB -0.115 42.056 42.059 0.185 0.000 1.110 50 L HN -0.224 nan 8.230 nan 0.000 0.466 51 P HA 0.042 nan 4.420 nan 0.000 0.271 51 P C 0.897 178.286 177.300 0.149 0.000 1.218 51 P CA -0.494 62.707 63.100 0.167 0.000 0.780 51 P CB 0.638 32.388 31.700 0.083 0.000 0.901 52 V N 1.201 121.136 119.914 0.036 0.000 2.317 52 V HA -0.308 3.811 4.120 -0.001 0.000 0.251 52 V C 1.815 177.879 176.094 -0.051 0.000 1.065 52 V CA 2.074 64.317 62.300 -0.095 0.000 1.049 52 V CB -1.791 29.791 31.823 -0.402 0.000 0.651 52 V HN 0.431 nan 8.190 nan 0.000 0.450 53 E N -0.091 120.066 120.200 -0.072 0.000 2.204 53 E HA -0.156 4.194 4.350 -0.001 0.000 0.195 53 E C 2.317 178.896 176.600 -0.035 0.000 0.990 53 E CA 1.044 57.398 56.400 -0.076 0.000 0.821 53 E CB -0.295 29.360 29.700 -0.074 0.000 0.750 53 E HN 0.594 nan 8.360 nan 0.000 0.477 54 Q N -0.333 119.474 119.800 0.012 0.000 2.163 54 Q HA 0.024 4.363 4.340 -0.001 0.000 0.198 54 Q C 2.226 178.258 176.000 0.053 0.000 0.954 54 Q CA 0.391 56.215 55.803 0.035 0.000 0.851 54 Q CB -0.279 28.496 28.738 0.061 0.000 0.928 54 Q HN 0.274 nan 8.270 nan 0.000 0.459 55 L N 1.770 123.046 121.223 0.089 0.000 2.013 55 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 55 L C 2.166 179.040 176.870 0.008 0.000 1.073 55 L CA 1.651 56.547 54.840 0.092 0.000 0.753 55 L CB -0.692 41.476 42.059 0.181 0.000 0.890 55 L HN 0.332 nan 8.230 nan 0.000 0.432 56 I N -3.312 117.250 120.570 -0.012 0.000 2.916 56 I HA -0.189 3.980 4.170 -0.001 0.000 0.267 56 I C 1.708 177.786 176.117 -0.065 0.000 1.263 56 I CA 0.975 62.243 61.300 -0.053 0.000 1.471 56 I CB -0.651 37.298 38.000 -0.085 0.000 1.089 56 I HN 0.403 nan 8.210 nan 0.000 0.468 57 Q N 1.026 120.797 119.800 -0.048 0.000 2.425 57 Q HA 0.062 4.401 4.340 -0.001 0.000 0.204 57 Q C 0.864 176.845 176.000 -0.032 0.000 0.933 57 Q CA 0.459 56.236 55.803 -0.043 0.000 0.939 57 Q CB 0.204 28.924 28.738 -0.031 0.000 1.044 57 Q HN 0.700 nan 8.270 nan 0.000 0.513 58 Q N -0.044 119.733 119.800 -0.040 0.000 2.141 58 Q HA 0.203 4.542 4.340 -0.001 0.000 0.248 58 Q C 1.138 177.043 176.000 -0.158 0.000 0.834 58 Q CA -0.128 55.642 55.803 -0.057 0.000 1.096 58 Q CB 0.672 29.415 28.738 0.008 0.000 1.189 58 Q HN 0.327 nan 8.270 nan 0.000 0.471 59 L N 1.356 122.501 121.223 -0.129 0.000 2.191 59 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 59 L C 1.965 178.757 176.870 -0.129 0.000 1.103 59 L CA 1.220 55.972 54.840 -0.146 0.000 0.769 59 L CB -0.345 41.661 42.059 -0.089 0.000 0.908 59 L HN 0.389 nan 8.230 nan 0.000 0.438 60 D N -0.562 119.787 120.400 -0.086 0.000 2.348 60 D HA -0.164 4.476 4.640 -0.001 0.000 0.216 60 D C 1.756 178.026 176.300 -0.051 0.000 0.970 60 D CA 0.607 54.574 54.000 -0.055 0.000 0.889 60 D CB -0.056 40.726 40.800 -0.029 0.000 0.912 60 D HN 0.242 nan 8.370 nan 0.000 0.524 61 R N 0.782 121.230 120.500 -0.086 0.000 2.365 61 R HA 0.169 4.508 4.340 -0.001 0.000 0.223 61 R C 0.888 177.120 176.300 -0.112 0.000 0.899 61 R CA -0.041 56.043 56.100 -0.027 0.000 1.059 61 R CB 0.214 30.567 30.300 0.088 0.000 1.086 61 R HN 0.261 nan 8.270 nan 0.000 0.522 62 V N 0.366 120.050 119.914 -0.383 0.000 3.133 62 V HA 0.377 4.496 4.120 -0.001 0.000 0.305 62 V C -2.182 173.848 176.094 -0.106 0.000 1.084 62 V CA -2.160 59.879 62.300 -0.435 0.000 1.089 62 V CB 0.104 31.592 31.823 -0.558 0.000 1.073 62 V HN -0.066 nan 8.190 nan 0.000 0.477 63 P HA 0.169 nan 4.420 nan 0.000 0.262 63 P C 0.683 177.980 177.300 -0.006 0.000 1.182 63 P CA 0.719 63.831 63.100 0.019 0.000 0.761 63 P CB 0.684 32.411 31.700 0.045 0.000 0.795 64 A N 4.115 126.936 122.820 0.002 0.000 1.978 64 A HA -0.218 4.102 4.320 -0.001 0.000 0.220 64 A C 1.663 179.250 177.584 0.004 0.000 1.170 64 A CA 1.973 54.010 52.037 -0.001 0.000 0.636 64 A CB -0.931 18.072 19.000 0.005 0.000 0.810 64 A HN 0.655 nan 8.150 nan 0.000 0.448 65 D N -0.870 119.536 120.400 0.011 0.000 2.347 65 D HA -0.062 4.577 4.640 -0.001 0.000 0.215 65 D C 1.294 177.604 176.300 0.016 0.000 0.976 65 D CA 0.942 54.951 54.000 0.015 0.000 0.884 65 D CB -0.186 40.625 40.800 0.019 0.000 0.915 65 D HN 0.472 nan 8.370 nan 0.000 0.526 66 K N -0.208 120.197 120.400 0.010 0.000 2.374 66 K HA 0.119 4.439 4.320 -0.001 0.000 0.202 66 K C 1.809 178.406 176.600 -0.004 0.000 1.040 66 K CA -0.286 56.007 56.287 0.009 0.000 1.085 66 K CB 0.748 33.255 32.500 0.012 0.000 0.873 66 K HN -0.084 nan 8.250 nan 0.000 0.539 67 K N 0.878 121.270 120.400 -0.014 0.000 2.026 67 K HA -0.126 4.193 4.320 -0.001 0.000 0.208 67 K C 1.879 178.479 176.600 -0.000 0.000 1.048 67 K CA 1.713 57.985 56.287 -0.025 0.000 0.929 67 K CB -0.129 32.355 32.500 -0.026 0.000 0.713 67 K HN 0.249 nan 8.250 nan 0.000 0.439 68 G N 0.450 109.260 108.800 0.017 0.000 2.421 68 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.216 68 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.216 68 G C 1.579 176.511 174.900 0.053 0.000 1.171 68 G CA 1.018 46.140 45.100 0.036 0.000 0.775 68 G HN 0.441 nan 8.290 nan 0.000 0.543 69 A N 0.413 123.265 122.820 0.053 0.000 1.902 69 A HA 0.104 4.423 4.320 -0.001 0.000 0.217 69 A C 2.460 180.091 177.584 0.079 0.000 1.181 69 A CA 1.339 53.420 52.037 0.073 0.000 0.623 69 A CB -0.376 18.662 19.000 0.065 0.000 0.818 69 A HN 0.359 nan 8.150 nan 0.000 0.443 70 L N -1.213 120.042 121.223 0.054 0.000 2.072 70 L HA -0.124 4.215 4.340 -0.001 0.000 0.205 70 L C 2.740 179.637 176.870 0.046 0.000 1.079 70 L CA 1.521 56.395 54.840 0.057 0.000 0.752 70 L CB -0.519 41.550 42.059 0.017 0.000 0.906 70 L HN 0.468 nan 8.230 nan 0.000 0.436 71 R N 0.544 121.058 120.500 0.024 0.000 2.096 71 R HA -0.219 4.120 4.340 -0.001 0.000 0.240 71 R C 2.069 178.386 176.300 0.029 0.000 1.139 71 R CA 2.205 58.315 56.100 0.015 0.000 0.952 71 R CB -0.168 30.142 30.300 0.017 0.000 0.854 71 R HN 0.381 nan 8.270 nan 0.000 0.436 72 N N 0.235 118.973 118.700 0.063 0.000 2.135 72 N HA -0.084 4.655 4.740 -0.001 0.000 0.186 72 N C 1.239 176.768 175.510 0.032 0.000 1.027 72 N CA 1.354 54.455 53.050 0.085 0.000 0.849 72 N CB -0.318 38.261 38.487 0.153 0.000 1.002 72 N HN 0.367 nan 8.380 nan 0.000 0.425 73 N N 0.324 119.084 118.700 0.100 0.000 2.402 73 N HA 0.107 4.846 4.740 -0.001 0.000 0.174 73 N C 1.521 177.119 175.510 0.145 0.000 1.027 73 N CA 0.525 53.673 53.050 0.163 0.000 0.891 73 N CB 0.135 38.770 38.487 0.248 0.000 1.016 73 N HN 0.128 nan 8.380 nan 0.000 0.439 74 A N 1.260 124.164 122.820 0.140 0.000 1.898 74 A HA 0.051 4.370 4.320 -0.001 0.000 0.216 74 A C 2.329 179.915 177.584 0.003 0.000 1.181 74 A CA 1.772 53.895 52.037 0.143 0.000 0.620 74 A CB -1.141 17.962 19.000 0.170 0.000 0.819 74 A HN 0.313 nan 8.150 nan 0.000 0.442 75 G N -0.289 108.480 108.800 -0.052 0.000 2.446 75 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.217 75 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.217 75 G C 1.565 176.328 174.900 -0.228 0.000 1.168 75 G CA 1.348 46.364 45.100 -0.140 0.000 0.771 75 G HN 0.712 nan 8.290 nan 0.000 0.551 76 G N -0.074 108.534 108.800 -0.320 0.000 2.440 76 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.218 76 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.218 76 G C 1.633 176.476 174.900 -0.095 0.000 1.154 76 G CA 1.505 46.257 45.100 -0.581 0.000 0.767 76 G HN 0.557 nan 8.290 nan 0.000 0.552 77 H N 1.338 120.372 119.070 -0.060 0.000 2.293 77 H HA 0.133 4.688 4.556 -0.001 0.000 0.300 77 H C 2.693 177.989 175.328 -0.052 0.000 1.082 77 H CA 1.877 57.974 56.048 0.081 0.000 1.308 77 H CB -0.572 29.220 29.762 0.051 0.000 1.375 77 H HN 0.264 nan 8.280 nan 0.000 0.495 78 A N 0.749 123.410 122.820 -0.265 0.000 1.883 78 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 78 A C 2.308 179.695 177.584 -0.328 0.000 1.186 78 A CA 1.833 53.668 52.037 -0.336 0.000 0.624 78 A CB -0.543 18.294 19.000 -0.271 0.000 0.822 78 A HN 0.560 nan 8.150 nan 0.000 0.444 79 N N -0.445 118.005 118.700 -0.416 0.000 2.084 79 N HA -0.150 4.590 4.740 -0.001 0.000 0.190 79 N C 1.518 176.617 175.510 -0.684 0.000 1.030 79 N CA 1.937 54.556 53.050 -0.718 0.000 0.849 79 N CB -0.674 37.059 38.487 -1.256 0.000 1.012 79 N HN 0.750 nan 8.380 nan 0.000 0.423 80 H N -0.370 118.388 119.070 -0.520 0.000 2.436 80 H HA 0.219 4.774 4.556 -0.001 0.000 0.294 80 H C 2.059 176.974 175.328 -0.689 0.000 1.048 80 H CA 1.012 56.656 56.048 -0.675 0.000 1.353 80 H CB 0.143 29.378 29.762 -0.878 0.000 1.414 80 H HN 0.094 nan 8.280 nan 0.000 0.536 81 S N 0.377 115.960 115.700 -0.195 0.000 2.356 81 S HA -0.218 4.251 4.470 -0.001 0.000 0.223 81 S C 2.157 176.777 174.600 0.033 0.000 1.032 81 S CA 1.461 59.717 58.200 0.093 0.000 1.005 81 S CB -0.215 62.981 63.200 -0.006 0.000 0.867 81 S HN 0.435 nan 8.310 nan 0.000 0.449 82 M N 0.405 119.976 119.600 -0.048 0.000 2.086 82 M HA -0.126 4.354 4.480 -0.001 0.000 0.261 82 M C 1.932 178.292 176.300 0.100 0.000 1.067 82 M CA 1.641 56.962 55.300 0.034 0.000 1.116 82 M CB -0.329 32.295 32.600 0.040 0.000 1.348 82 M HN 0.280 nan 8.290 nan 0.000 0.407 83 F N 0.422 120.277 119.950 -0.157 0.000 2.087 83 F HA -0.259 4.267 4.527 -0.001 0.000 0.299 83 F C 1.459 177.284 175.800 0.041 0.000 1.100 83 F CA 1.987 59.928 58.000 -0.100 0.000 1.226 83 F CB -0.936 37.900 39.000 -0.275 0.000 0.983 83 F HN 0.327 nan 8.300 nan 0.000 0.479 84 W N 0.137 121.552 121.300 0.192 0.000 2.363 84 W HA -0.184 4.475 4.660 -0.002 0.000 0.296 84 W C 2.474 179.044 176.519 0.085 0.000 1.212 84 W CA 0.815 58.215 57.345 0.092 0.000 1.260 84 W CB -0.724 28.777 29.460 0.068 0.000 1.131 84 W HN 0.056 nan 8.180 nan 0.000 0.530 85 Q N 0.067 120.032 119.800 0.274 0.000 2.245 85 Q HA -0.108 4.231 4.340 -0.001 0.000 0.201 85 Q C 1.767 177.841 176.000 0.123 0.000 0.955 85 Q CA 1.057 56.969 55.803 0.181 0.000 0.870 85 Q CB -0.218 28.602 28.738 0.138 0.000 0.945 85 Q HN 0.470 nan 8.270 nan 0.000 0.461 86 I N -3.240 117.379 120.570 0.081 0.000 3.810 86 I HA 0.187 4.357 4.170 -0.001 0.000 0.322 86 I C 0.297 176.343 176.117 -0.118 0.000 1.288 86 I CA 0.364 61.658 61.300 -0.010 0.000 1.143 86 I CB -0.044 37.965 38.000 0.015 0.000 1.012 86 I HN -0.103 nan 8.210 nan 0.000 0.423 87 M N 0.570 120.140 119.600 -0.050 0.000 2.705 87 M HA 0.821 5.300 4.480 -0.001 0.000 0.311 87 M C 0.147 176.408 176.300 -0.065 0.000 1.214 87 M CA -0.524 54.693 55.300 -0.139 0.000 0.920 87 M CB 2.244 34.758 32.600 -0.142 0.000 1.687 87 M HN 0.222 nan 8.290 nan 0.000 0.481 88 G N 0.458 109.120 108.800 -0.229 0.000 2.547 88 G HA2 0.320 4.279 3.960 -0.001 0.000 0.291 88 G HA3 0.320 4.279 3.960 -0.001 0.000 0.291 88 G C -2.352 172.397 174.900 -0.251 0.000 1.471 88 G CA -0.673 44.278 45.100 -0.249 0.000 0.798 88 G HN 0.629 nan 8.290 nan 0.000 0.504 89 Q N -0.273 119.402 119.800 -0.209 0.000 2.259 89 Q HA 0.533 4.872 4.340 -0.001 0.000 0.246 89 Q C 0.549 176.527 176.000 -0.037 0.000 0.920 89 Q CA 0.717 56.456 55.803 -0.106 0.000 0.895 89 Q CB 1.113 29.801 28.738 -0.083 0.000 1.220 89 Q HN 2.233 nan 8.270 nan 0.000 0.439 90 G N 0.022 108.819 108.800 -0.005 0.000 2.764 90 G HA2 0.005 3.964 3.960 -0.001 0.000 0.686 90 G HA3 0.005 3.964 3.960 -0.001 0.000 0.686 90 G C -0.708 174.201 174.900 0.014 0.000 1.258 90 G CA -0.201 44.907 45.100 0.013 0.000 0.846 90 G HN 0.873 nan 8.290 nan 0.000 0.596 95 G N -0.515 108.286 108.800 0.002 0.000 3.260 95 G HA2 0.407 4.366 3.960 -0.001 0.000 0.608 95 G HA3 0.407 4.366 3.960 -0.001 0.000 0.608 95 G C 0.676 175.581 174.900 0.008 0.000 1.636 95 G CA 1.144 46.252 45.100 0.013 0.000 1.181 95 G HN 2.526 nan 8.290 nan 0.000 0.585 96 A N -0.468 122.367 122.820 0.025 0.000 2.279 96 A HA 0.025 4.345 4.320 -0.001 0.000 0.262 96 A C 0.422 178.023 177.584 0.029 0.000 1.368 96 A CA 1.057 53.112 52.037 0.029 0.000 0.710 96 A CB -1.449 17.556 19.000 0.008 0.000 1.160 96 A HN 2.563 nan 8.150 nan 0.000 0.321 97 N N 1.413 120.164 118.700 0.084 0.000 2.427 97 N HA 0.419 5.158 4.740 -0.001 0.000 0.269 97 N C 0.101 175.686 175.510 0.125 0.000 1.235 97 N CA 1.306 54.441 53.050 0.141 0.000 0.934 97 N CB 0.110 38.721 38.487 0.206 0.000 1.121 97 N HN 0.967 nan 8.380 nan 0.000 0.480 98 Q N 2.730 122.415 119.800 -0.192 0.000 2.534 98 Q HA 0.630 4.970 4.340 -0.001 0.000 0.290 98 Q C -3.105 172.219 176.000 -1.128 0.000 0.991 98 Q CA -1.660 53.556 55.803 -0.979 0.000 0.783 98 Q CB 2.117 30.234 28.738 -1.034 0.000 1.470 98 Q HN 0.231 nan 8.270 nan 0.000 0.406 99 P HA 0.182 nan 4.420 nan 0.000 0.276 99 P C -0.904 176.033 177.300 -0.605 0.000 1.244 99 P CA -0.178 62.358 63.100 -0.941 0.000 0.801 99 P CB 1.433 32.498 31.700 -1.058 0.000 1.006 100 S N -1.271 114.230 115.700 -0.332 0.000 2.667 100 S HA 0.810 5.279 4.470 -0.001 0.000 0.292 100 S C 0.372 174.873 174.600 -0.165 0.000 1.126 100 S CA -0.036 58.021 58.200 -0.238 0.000 0.881 100 S CB 1.198 64.301 63.200 -0.161 0.000 1.132 100 S HN 0.934 nan 8.310 nan 0.000 0.492 101 G N 1.252 109.976 108.800 -0.127 0.000 2.512 101 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.254 101 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.254 101 G C 0.575 175.431 174.900 -0.073 0.000 1.199 101 G CA 0.539 45.594 45.100 -0.075 0.000 0.941 101 G HN 0.998 nan 8.290 nan 0.000 0.569 102 E N -0.646 119.543 120.200 -0.017 0.000 2.086 102 E HA -0.208 4.141 4.350 -0.001 0.000 0.200 102 E C 2.680 179.239 176.600 -0.068 0.000 1.012 102 E CA 2.051 58.470 56.400 0.032 0.000 0.812 102 E CB -0.164 29.622 29.700 0.143 0.000 0.743 102 E HN 0.511 nan 8.360 nan 0.000 0.453 103 L N 0.791 121.918 121.223 -0.160 0.000 1.994 103 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 103 L C 2.409 179.058 176.870 -0.368 0.000 1.071 103 L CA 1.518 56.099 54.840 -0.432 0.000 0.745 103 L CB -0.901 40.987 42.059 -0.284 0.000 0.892 103 L HN 0.294 nan 8.230 nan 0.000 0.431 104 L N -0.129 120.905 121.223 -0.315 0.000 2.051 104 L HA -0.274 4.065 4.340 -0.001 0.000 0.214 104 L C 2.049 178.797 176.870 -0.204 0.000 1.076 104 L CA 2.133 56.781 54.840 -0.320 0.000 0.758 104 L CB -1.101 40.764 42.059 -0.324 0.000 0.890 104 L HN 0.369 nan 8.230 nan 0.000 0.433 105 D N -0.330 119.978 120.400 -0.154 0.000 2.144 105 D HA -0.116 4.523 4.640 -0.001 0.000 0.200 105 D C 2.201 178.451 176.300 -0.084 0.000 0.978 105 D CA 1.483 55.427 54.000 -0.093 0.000 0.833 105 D CB -0.223 40.544 40.800 -0.056 0.000 0.961 105 D HN 0.525 nan 8.370 nan 0.000 0.470 106 A N 0.569 123.313 122.820 -0.127 0.000 1.930 106 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 106 A C 2.354 179.881 177.584 -0.095 0.000 1.175 106 A CA 0.726 52.694 52.037 -0.115 0.000 0.627 106 A CB -0.633 18.240 19.000 -0.211 0.000 0.815 106 A HN 0.169 nan 8.150 nan 0.000 0.443 107 I N 0.130 120.639 120.570 -0.101 0.000 2.179 107 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 107 I C 2.088 178.298 176.117 0.156 0.000 1.088 107 I CA 1.235 62.582 61.300 0.079 0.000 1.357 107 I CB -0.412 37.532 38.000 -0.093 0.000 1.051 107 I HN 0.282 nan 8.210 nan 0.000 0.409 108 N N 0.567 119.290 118.700 0.039 0.000 2.149 108 N HA -0.169 4.571 4.740 -0.001 0.000 0.188 108 N C 2.030 177.558 175.510 0.029 0.000 1.019 108 N CA 1.893 54.971 53.050 0.047 0.000 0.857 108 N CB -0.457 38.028 38.487 -0.003 0.000 0.997 108 N HN 0.423 nan 8.380 nan 0.000 0.426 109 S N -0.317 115.373 115.700 -0.015 0.000 2.414 109 S HA 0.173 4.642 4.470 -0.001 0.000 0.227 109 S C 2.034 176.577 174.600 -0.095 0.000 1.022 109 S CA 0.691 58.867 58.200 -0.040 0.000 0.958 109 S CB -0.200 62.976 63.200 -0.039 0.000 0.797 109 S HN 0.312 nan 8.310 nan 0.000 0.493 110 A N 0.667 123.370 122.820 -0.196 0.000 1.930 110 A HA 0.338 4.657 4.320 -0.001 0.000 0.215 110 A C 1.564 178.820 177.584 -0.546 0.000 1.176 110 A CA 0.901 52.649 52.037 -0.482 0.000 0.632 110 A CB -0.555 17.942 19.000 -0.840 0.000 0.819 110 A HN 0.575 nan 8.150 nan 0.000 0.445 111 F N -2.461 117.533 119.950 0.072 0.000 2.746 111 F HA 0.419 4.946 4.527 -0.001 0.000 0.313 111 F C 1.887 177.726 175.800 0.064 0.000 1.095 111 F CA 0.412 58.471 58.000 0.099 0.000 1.224 111 F CB 0.593 39.702 39.000 0.181 0.000 1.060 111 F HN 0.388 nan 8.300 nan 0.000 0.584 112 G N 0.376 109.282 108.800 0.178 0.000 2.490 112 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.214 112 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.214 112 G C 0.325 175.286 174.900 0.102 0.000 1.151 112 G CA 0.132 45.298 45.100 0.109 0.000 0.684 112 G HN 0.705 nan 8.290 nan 0.000 0.518 113 S N -1.281 114.504 115.700 0.143 0.000 2.643 113 S HA 0.671 5.140 4.470 -0.001 0.000 0.270 113 S C 0.267 174.963 174.600 0.160 0.000 1.166 113 S CA 0.281 58.547 58.200 0.110 0.000 0.815 113 S CB 1.283 64.517 63.200 0.056 0.000 1.139 113 S HN 1.154 nan 8.310 nan 0.000 0.472 114 F N 1.560 121.476 119.950 -0.057 0.000 2.206 114 F HA 0.073 4.599 4.527 -0.001 0.000 0.298 114 F C 1.688 177.422 175.800 -0.110 0.000 1.090 114 F CA 1.707 59.643 58.000 -0.107 0.000 1.323 114 F CB -0.548 38.310 39.000 -0.237 0.000 1.028 114 F HN 0.650 nan 8.300 nan 0.000 0.492 115 D N 0.492 120.758 120.400 -0.224 0.000 2.097 115 D HA -0.158 4.482 4.640 -0.001 0.000 0.195 115 D C 2.411 178.547 176.300 -0.273 0.000 0.989 115 D CA 1.572 55.375 54.000 -0.328 0.000 0.827 115 D CB -0.662 40.040 40.800 -0.164 0.000 0.966 115 D HN 0.360 nan 8.370 nan 0.000 0.456 116 A N 0.649 123.398 122.820 -0.119 0.000 1.902 116 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 116 A C 2.101 179.622 177.584 -0.105 0.000 1.181 116 A CA 1.168 53.171 52.037 -0.056 0.000 0.623 116 A CB -0.993 18.041 19.000 0.057 0.000 0.818 116 A HN 0.282 nan 8.150 nan 0.000 0.443 117 F N 0.956 120.741 119.950 -0.274 0.000 2.069 117 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 117 F C 2.021 177.563 175.800 -0.430 0.000 1.113 117 F CA 2.268 59.933 58.000 -0.558 0.000 1.214 117 F CB -0.437 38.190 39.000 -0.621 0.000 0.978 117 F HN 0.135 nan 8.300 nan 0.000 0.474 118 K N -0.323 119.471 120.400 -1.009 0.000 2.103 118 K HA -0.264 4.055 4.320 -0.001 0.000 0.207 118 K C 2.157 178.530 176.600 -0.379 0.000 1.048 118 K CA 1.813 57.485 56.287 -1.025 0.000 0.930 118 K CB -0.348 31.355 32.500 -1.328 0.000 0.716 118 K HN 0.294 nan 8.250 nan 0.000 0.444 119 Q N 1.094 120.707 119.800 -0.312 0.000 2.123 119 Q HA -0.091 4.248 4.340 -0.001 0.000 0.199 119 Q C 1.763 177.699 176.000 -0.105 0.000 0.966 119 Q CA 1.526 57.245 55.803 -0.140 0.000 0.845 119 Q CB 0.104 28.774 28.738 -0.113 0.000 0.907 119 Q HN 0.132 nan 8.270 nan 0.000 0.439 120 K N -1.066 119.244 120.400 -0.149 0.000 2.057 120 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 120 K C 1.821 178.375 176.600 -0.077 0.000 1.049 120 K CA 1.246 57.486 56.287 -0.079 0.000 0.931 120 K CB -0.309 32.168 32.500 -0.039 0.000 0.714 120 K HN 0.229 nan 8.250 nan 0.000 0.440 121 F N 2.049 121.789 119.950 -0.349 0.000 2.075 121 F HA -0.159 4.367 4.527 -0.001 0.000 0.297 121 F C 1.949 177.668 175.800 -0.134 0.000 1.113 121 F CA 1.755 59.609 58.000 -0.245 0.000 1.218 121 F CB -0.063 38.704 39.000 -0.387 0.000 0.984 121 F HN 0.113 nan 8.300 nan 0.000 0.472 122 E N -0.247 120.019 120.200 0.110 0.000 2.085 122 E HA -0.301 4.048 4.350 -0.001 0.000 0.194 122 E C 1.829 178.362 176.600 -0.111 0.000 0.994 122 E CA 1.526 57.923 56.400 -0.005 0.000 0.801 122 E CB -0.400 29.354 29.700 0.091 0.000 0.743 122 E HN 0.563 nan 8.360 nan 0.000 0.453 123 D N 0.633 120.983 120.400 -0.083 0.000 2.104 123 D HA -0.178 4.461 4.640 -0.001 0.000 0.194 123 D C 1.903 178.139 176.300 -0.108 0.000 0.994 123 D CA 1.809 55.762 54.000 -0.078 0.000 0.830 123 D CB -0.100 40.672 40.800 -0.046 0.000 0.959 123 D HN 0.124 nan 8.370 nan 0.000 0.452 124 A N 0.423 123.156 122.820 -0.146 0.000 1.902 124 A HA 0.102 4.422 4.320 -0.001 0.000 0.217 124 A C 2.438 179.887 177.584 -0.225 0.000 1.181 124 A CA 2.209 54.150 52.037 -0.160 0.000 0.623 124 A CB -1.141 17.756 19.000 -0.171 0.000 0.818 124 A HN 0.391 nan 8.150 nan 0.000 0.443 125 A N -0.318 122.293 122.820 -0.348 0.000 1.930 125 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 125 A C 2.103 179.540 177.584 -0.244 0.000 1.175 125 A CA 1.692 53.507 52.037 -0.370 0.000 0.627 125 A CB -0.344 18.363 19.000 -0.489 0.000 0.815 125 A HN 0.526 nan 8.150 nan 0.000 0.443 126 K N -0.608 119.680 120.400 -0.188 0.000 2.228 126 K HA -0.061 4.258 4.320 -0.001 0.000 0.202 126 K C 1.843 178.397 176.600 -0.077 0.000 1.051 126 K CA 1.532 57.740 56.287 -0.132 0.000 0.960 126 K CB -0.156 32.282 32.500 -0.105 0.000 0.743 126 K HN 0.698 nan 8.250 nan 0.000 0.458 127 T N -1.509 113.005 114.554 -0.067 0.000 3.100 127 T HA 0.073 4.422 4.350 -0.001 0.000 0.253 127 T C 0.848 175.553 174.700 0.007 0.000 1.118 127 T CA -0.217 61.872 62.100 -0.017 0.000 1.058 127 T CB 0.032 68.889 68.868 -0.019 0.000 0.953 127 T HN -0.140 nan 8.240 nan 0.000 0.515 128 R N 1.621 122.097 120.500 -0.039 0.000 2.399 128 R HA 0.351 4.690 4.340 -0.001 0.000 0.324 128 R C -0.967 175.332 176.300 -0.003 0.000 1.030 128 R CA -1.197 54.887 56.100 -0.027 0.000 0.984 128 R CB -1.044 29.201 30.300 -0.092 0.000 0.961 128 R HN 0.375 nan 8.270 nan 0.000 0.433 129 F N 5.003 124.897 119.950 -0.094 0.000 2.420 129 F HA 0.487 5.013 4.527 -0.001 0.000 0.352 129 F C 1.111 176.834 175.800 -0.127 0.000 1.108 129 F CA 1.289 59.232 58.000 -0.095 0.000 1.162 129 F CB 0.652 39.609 39.000 -0.071 0.000 1.118 129 F HN 0.804 nan 8.300 nan 0.000 0.510 130 G N 3.356 111.745 108.800 -0.685 0.000 2.527 130 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.227 130 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.227 130 G C -0.829 173.775 174.900 -0.494 0.000 1.291 130 G CA -0.455 44.315 45.100 -0.550 0.000 0.904 130 G HN 0.830 nan 8.290 nan 0.000 0.577 131 S N 0.388 115.716 115.700 -0.620 0.000 2.585 131 S HA 0.829 5.298 4.470 -0.001 0.000 0.277 131 S C 0.756 174.972 174.600 -0.639 0.000 1.241 131 S CA 0.925 58.535 58.200 -0.984 0.000 1.041 131 S CB 1.203 63.247 63.200 -1.926 0.000 0.987 131 S HN 2.322 nan 8.310 nan 0.000 0.512 132 G N 0.432 108.934 108.800 -0.497 0.000 2.344 132 G HA2 0.395 4.354 3.960 -0.001 0.000 0.282 132 G HA3 0.395 4.354 3.960 -0.001 0.000 0.282 132 G C -2.606 172.229 174.900 -0.110 0.000 1.281 132 G CA -0.906 44.201 45.100 0.012 0.000 0.877 132 G HN 0.555 nan 8.290 nan 0.000 0.494 133 W N -0.156 121.047 121.300 -0.161 0.000 3.033 133 W HA 0.784 5.443 4.660 -0.002 0.000 0.336 133 W C 0.115 176.256 176.519 -0.630 0.000 1.173 133 W CA -0.079 56.955 57.345 -0.519 0.000 1.185 133 W CB 2.413 31.397 29.460 -0.793 0.000 1.425 133 W HN 0.969 nan 8.180 nan 0.000 0.536 134 A N 1.424 123.870 122.820 -0.625 0.000 2.340 134 A HA 0.935 5.254 4.320 -0.001 0.000 0.331 134 A C -2.008 175.178 177.584 -0.663 0.000 1.140 134 A CA -0.577 51.076 52.037 -0.641 0.000 0.801 134 A CB 0.718 19.201 19.000 -0.861 0.000 1.234 134 A HN 0.654 nan 8.150 nan 0.000 0.469 135 W N 0.725 122.038 121.300 0.021 0.000 3.022 135 W HA 0.553 5.213 4.660 -0.002 0.000 0.335 135 W C -0.859 175.958 176.519 0.497 0.000 1.133 135 W CA -0.584 56.948 57.345 0.312 0.000 1.219 135 W CB 1.903 31.478 29.460 0.192 0.000 1.409 135 W HN 0.544 nan 8.180 nan 0.000 0.507 136 L N 4.905 126.662 121.223 0.891 0.000 2.265 136 L HA 0.762 5.101 4.340 -0.001 0.000 0.289 136 L C -0.427 176.753 176.870 0.516 0.000 1.033 136 L CA -0.843 54.428 54.840 0.718 0.000 0.814 136 L CB 0.424 42.884 42.059 0.668 0.000 1.203 136 L HN 0.310 nan 8.230 nan 0.000 0.423 137 V N 3.239 123.404 119.914 0.418 0.000 2.815 137 V HA 0.743 4.862 4.120 -0.001 0.000 0.314 137 V C -0.493 175.747 176.094 0.243 0.000 1.064 137 V CA -0.841 61.620 62.300 0.269 0.000 0.952 137 V CB 1.786 33.709 31.823 0.167 0.000 1.020 137 V HN 0.419 nan 8.190 nan 0.000 0.439 138 V N 3.830 123.856 119.914 0.186 0.000 2.370 138 V HA 0.567 4.687 4.120 -0.001 0.000 0.279 138 V C -0.005 176.144 176.094 0.091 0.000 1.029 138 V CA -0.471 61.927 62.300 0.164 0.000 0.870 138 V CB 1.094 33.015 31.823 0.163 0.000 0.984 138 V HN 1.110 nan 8.190 nan 0.000 0.451 139 K N 1.930 122.378 120.400 0.079 0.000 2.507 139 K HA 0.627 4.946 4.320 -0.001 0.000 0.252 139 K C -1.003 175.617 176.600 0.034 0.000 0.943 139 K CA -0.861 55.453 56.287 0.044 0.000 0.808 139 K CB 1.619 34.145 32.500 0.043 0.000 1.142 139 K HN 0.444 nan 8.250 nan 0.000 0.426 140 D N 2.502 122.913 120.400 0.018 0.000 2.697 140 D HA -0.198 4.441 4.640 -0.001 0.000 0.238 140 D C 1.071 177.381 176.300 0.016 0.000 1.152 140 D CA 2.116 56.123 54.000 0.011 0.000 0.666 140 D CB -1.322 39.484 40.800 0.010 0.000 1.037 140 D HN 1.124 nan 8.370 nan 0.000 0.423 141 G N -1.559 107.252 108.800 0.019 0.000 2.377 141 G HA2 -0.429 3.530 3.960 -0.001 0.000 0.250 141 G HA3 -0.429 3.530 3.960 -0.001 0.000 0.250 141 G C 0.494 175.435 174.900 0.069 0.000 1.039 141 G CA 0.829 45.947 45.100 0.030 0.000 0.625 141 G HN 0.507 nan 8.290 nan 0.000 0.526 142 K N 0.619 121.052 120.400 0.054 0.000 2.118 142 K HA 0.748 5.067 4.320 -0.001 0.000 0.267 142 K C 0.691 177.335 176.600 0.073 0.000 0.991 142 K CA -0.509 55.804 56.287 0.042 0.000 0.916 142 K CB 1.193 33.694 32.500 0.001 0.000 1.041 142 K HN 0.280 nan 8.250 nan 0.000 0.455 143 L N 1.573 122.823 121.223 0.045 0.000 2.395 143 L HA 0.387 4.727 4.340 -0.001 0.000 0.269 143 L C -0.123 176.806 176.870 0.098 0.000 1.133 143 L CA -0.146 54.763 54.840 0.115 0.000 0.812 143 L CB 0.832 42.969 42.059 0.130 0.000 1.125 143 L HN 0.610 nan 8.230 nan 0.000 0.452 144 D N 0.439 121.037 120.400 0.330 0.000 2.623 144 D HA 0.384 5.023 4.640 -0.001 0.000 0.241 144 D C -1.509 175.127 176.300 0.561 0.000 1.241 144 D CA -0.257 53.986 54.000 0.406 0.000 0.788 144 D CB 2.769 43.703 40.800 0.224 0.000 1.413 144 D HN 0.046 nan 8.370 nan 0.000 0.429 145 V N 2.033 122.277 119.914 0.550 0.000 2.370 145 V HA 0.622 4.741 4.120 -0.001 0.000 0.283 145 V C 0.207 176.476 176.094 0.291 0.000 1.023 145 V CA -0.497 62.074 62.300 0.452 0.000 0.857 145 V CB 1.177 33.228 31.823 0.380 0.000 0.985 145 V HN 0.450 nan 8.190 nan 0.000 0.443 146 V N 2.399 122.485 119.914 0.287 0.000 3.141 146 V HA 1.016 5.135 4.120 -0.001 0.000 0.312 146 V C -0.317 175.927 176.094 0.250 0.000 1.157 146 V CA -0.602 61.836 62.300 0.229 0.000 1.041 146 V CB 2.183 34.138 31.823 0.220 0.000 1.071 146 V HN 0.867 nan 8.190 nan 0.000 0.441 147 S N 0.441 116.263 115.700 0.204 0.000 2.632 147 S HA 0.968 5.437 4.470 -0.001 0.000 0.289 147 S C -0.350 174.411 174.600 0.270 0.000 1.115 147 S CA 0.011 58.338 58.200 0.212 0.000 0.889 147 S CB 1.995 65.211 63.200 0.027 0.000 1.116 147 S HN 2.082 nan 8.310 nan 0.000 0.486 148 T N -1.708 113.042 114.554 0.327 0.000 2.883 148 T HA 0.846 5.195 4.350 -0.001 0.000 0.296 148 T C -0.300 174.538 174.700 0.230 0.000 1.117 148 T CA -0.711 61.562 62.100 0.289 0.000 1.006 148 T CB 1.128 70.230 68.868 0.390 0.000 1.191 148 T HN 1.375 nan 8.240 nan 0.000 0.508 149 A N 1.833 124.757 122.820 0.172 0.000 2.304 149 A HA 0.768 5.088 4.320 -0.001 0.000 0.301 149 A C 0.763 178.468 177.584 0.202 0.000 1.132 149 A CA -0.475 51.632 52.037 0.116 0.000 0.819 149 A CB -0.456 18.583 19.000 0.066 0.000 1.094 149 A HN 1.062 nan 8.150 nan 0.000 0.492 150 N N -0.058 118.733 118.700 0.151 0.000 1.222 150 N HA -0.185 4.555 4.740 -0.001 0.000 0.134 150 N C 0.192 176.168 175.510 0.778 0.000 0.787 150 N CA 1.601 54.877 53.050 0.377 0.000 0.929 150 N CB -0.652 37.988 38.487 0.254 0.000 1.170 150 N HN 0.747 nan 8.380 nan 0.000 0.541 151 Q N 1.773 121.891 119.800 0.530 0.000 2.204 151 Q HA 0.214 4.553 4.340 -0.001 0.000 0.209 151 Q C -0.811 175.247 176.000 0.097 0.000 0.861 151 Q CA 0.125 56.092 55.803 0.274 0.000 0.971 151 Q CB -0.208 28.526 28.738 -0.006 0.000 1.095 151 Q HN 0.421 nan 8.270 nan 0.000 0.486 152 D N 1.745 122.241 120.400 0.159 0.000 2.423 152 D HA 0.049 4.688 4.640 -0.001 0.000 0.238 152 D C 0.099 176.411 176.300 0.020 0.000 1.142 152 D CA 0.508 54.547 54.000 0.066 0.000 0.884 152 D CB 0.661 41.515 40.800 0.089 0.000 1.199 152 D HN -0.058 nan 8.370 nan 0.000 0.438 153 N N 1.227 119.834 118.700 -0.154 0.000 2.249 153 N HA 0.217 4.956 4.740 -0.001 0.000 0.296 153 N C -2.356 172.887 175.510 -0.445 0.000 1.051 153 N CA -1.955 50.828 53.050 -0.446 0.000 0.815 153 N CB 2.427 40.633 38.487 -0.468 0.000 1.487 153 N HN -0.176 nan 8.380 nan 0.000 0.475 154 P HA -0.059 nan 4.420 nan 0.000 0.218 154 P C 1.448 178.581 177.300 -0.278 0.000 1.146 154 P CA 0.994 63.849 63.100 -0.408 0.000 0.813 154 P CB 0.361 31.770 31.700 -0.485 0.000 0.778 155 L N -2.224 118.810 121.223 -0.315 0.000 2.353 155 L HA -0.110 4.229 4.340 -0.001 0.000 0.220 155 L C 2.254 179.036 176.870 -0.147 0.000 1.133 155 L CA 1.113 55.830 54.840 -0.204 0.000 0.798 155 L CB -0.673 41.261 42.059 -0.209 0.000 0.922 155 L HN 0.049 nan 8.230 nan 0.000 0.445 156 M N -0.905 118.603 119.600 -0.153 0.000 2.394 156 M HA 0.099 4.578 4.480 -0.001 0.000 0.264 156 M C 1.045 177.299 176.300 -0.076 0.000 1.073 156 M CA 0.774 56.013 55.300 -0.103 0.000 1.111 156 M CB -0.175 32.369 32.600 -0.094 0.000 1.401 156 M HN 0.336 nan 8.290 nan 0.000 0.448 157 G N 0.440 109.192 108.800 -0.081 0.000 2.663 157 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.686 157 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.686 157 G C -0.047 174.829 174.900 -0.040 0.000 1.288 157 G CA -0.146 44.921 45.100 -0.054 0.000 0.836 157 G HN 0.387 nan 8.290 nan 0.000 0.584 158 E N -0.011 120.174 120.200 -0.025 0.000 2.150 158 E HA -0.005 4.344 4.350 -0.001 0.000 0.193 158 E C 2.764 179.359 176.600 -0.007 0.000 0.985 158 E CA 1.781 58.174 56.400 -0.012 0.000 0.814 158 E CB -0.236 29.462 29.700 -0.004 0.000 0.752 158 E HN 1.022 nan 8.360 nan 0.000 0.466 159 A N 1.136 123.950 122.820 -0.010 0.000 1.873 159 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 159 A C 2.125 179.706 177.584 -0.005 0.000 1.193 159 A CA 1.610 53.643 52.037 -0.006 0.000 0.629 159 A CB -0.569 18.426 19.000 -0.008 0.000 0.826 159 A HN 0.322 nan 8.150 nan 0.000 0.447 160 I N -1.233 119.330 120.570 -0.012 0.000 2.296 160 I HA -0.089 4.081 4.170 -0.001 0.000 0.242 160 I C 2.751 178.868 176.117 0.000 0.000 1.087 160 I CA 1.005 62.300 61.300 -0.008 0.000 1.393 160 I CB -0.178 37.810 38.000 -0.020 0.000 1.093 160 I HN 0.326 nan 8.210 nan 0.000 0.421 161 A N -0.171 122.643 122.820 -0.010 0.000 2.132 161 A HA 0.287 4.606 4.320 -0.001 0.000 0.213 161 A C 1.922 179.519 177.584 0.022 0.000 1.154 161 A CA 0.932 52.970 52.037 0.003 0.000 0.753 161 A CB -0.383 18.595 19.000 -0.036 0.000 0.826 161 A HN 0.576 nan 8.150 nan 0.000 0.469 162 G N -1.666 107.142 108.800 0.013 0.000 2.225 162 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.254 162 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.254 162 G C 0.469 175.382 174.900 0.022 0.000 0.988 162 G CA 0.822 45.934 45.100 0.021 0.000 0.625 162 G HN 1.917 nan 8.290 nan 0.000 0.527 163 V N -2.448 117.474 119.914 0.014 0.000 3.206 163 V HA 0.999 5.119 4.120 -0.001 0.000 0.305 163 V C -0.136 175.945 176.094 -0.022 0.000 1.257 163 V CA 0.296 62.605 62.300 0.014 0.000 1.057 163 V CB 1.654 33.504 31.823 0.045 0.000 1.075 163 V HN 1.761 nan 8.190 nan 0.000 0.443 164 S N -0.416 115.272 115.700 -0.020 0.000 2.732 164 S HA 1.066 5.536 4.470 -0.001 0.000 0.293 164 S C 0.019 174.595 174.600 -0.040 0.000 1.159 164 S CA -0.180 57.992 58.200 -0.045 0.000 0.847 164 S CB 1.271 64.454 63.200 -0.027 0.000 1.169 164 S HN 3.011 nan 8.310 nan 0.000 0.501 165 G N -0.231 108.537 108.800 -0.053 0.000 2.392 165 G HA2 0.268 4.227 3.960 -0.001 0.000 0.677 165 G HA3 0.268 4.227 3.960 -0.001 0.000 0.677 165 G C -0.945 173.910 174.900 -0.075 0.000 1.334 165 G CA -0.514 44.567 45.100 -0.032 0.000 0.961 165 G HN 1.057 nan 8.290 nan 0.000 0.616 166 T N 3.659 118.194 114.554 -0.031 0.000 2.738 166 T HA 0.605 4.955 4.350 -0.001 0.000 0.298 166 T C -2.228 172.470 174.700 -0.003 0.000 0.962 166 T CA -0.736 61.338 62.100 -0.044 0.000 0.972 166 T CB 1.705 70.566 68.868 -0.012 0.000 0.928 166 T HN 0.530 nan 8.240 nan 0.000 0.474 167 P HA 0.229 nan 4.420 nan 0.000 0.276 167 P C 0.583 177.982 177.300 0.165 0.000 1.235 167 P CA -0.354 62.779 63.100 0.056 0.000 0.772 167 P CB 0.728 32.321 31.700 -0.179 0.000 0.871 168 I N 0.544 121.278 120.570 0.273 0.000 4.139 168 I HA 0.359 4.528 4.170 -0.001 0.000 0.320 168 I C -0.024 176.259 176.117 0.276 0.000 1.290 168 I CA 0.087 61.540 61.300 0.255 0.000 1.253 168 I CB 0.403 38.572 38.000 0.282 0.000 1.122 168 I HN 0.098 nan 8.210 nan 0.000 0.421 169 L N 1.366 122.816 121.223 0.378 0.000 2.434 169 L HA 0.947 5.286 4.340 -0.001 0.000 0.260 169 L C -0.774 176.436 176.870 0.566 0.000 0.983 169 L CA -0.283 54.780 54.840 0.372 0.000 0.820 169 L CB 2.161 44.370 42.059 0.250 0.000 1.361 169 L HN 0.148 nan 8.230 nan 0.000 0.410 170 G N 1.997 111.079 108.800 0.470 0.000 2.706 170 G HA2 0.588 4.547 3.960 -0.001 0.000 0.297 170 G HA3 0.588 4.547 3.960 -0.001 0.000 0.297 170 G C -2.234 172.809 174.900 0.239 0.000 1.403 170 G CA -0.530 44.696 45.100 0.209 0.000 0.954 170 G HN 0.680 nan 8.290 nan 0.000 0.500 171 V N 1.150 120.998 119.914 -0.110 0.000 2.495 171 V HA 0.548 4.668 4.120 -0.001 0.000 0.298 171 V C -1.004 174.549 176.094 -0.902 0.000 1.031 171 V CA -0.821 61.153 62.300 -0.543 0.000 0.871 171 V CB 1.763 33.050 31.823 -0.892 0.000 0.988 171 V HN 0.742 nan 8.190 nan 0.000 0.432 172 D N 4.263 123.782 120.400 -1.468 0.000 2.325 172 D HA 0.200 4.839 4.640 -0.001 0.000 0.251 172 D C 0.583 176.358 176.300 -0.876 0.000 1.196 172 D CA 0.192 52.972 54.000 -2.033 0.000 0.866 172 D CB 1.667 41.139 40.800 -2.213 0.000 1.101 172 D HN 0.510 nan 8.370 nan 0.000 0.476 173 V N 1.580 121.065 119.914 -0.715 0.000 3.214 173 V HA 0.383 4.503 4.120 -0.001 0.000 0.330 173 V C 0.170 176.135 176.094 -0.215 0.000 1.403 173 V CA -0.977 61.156 62.300 -0.280 0.000 1.143 173 V CB -1.113 30.553 31.823 -0.261 0.000 1.098 173 V HN 0.265 nan 8.190 nan 0.000 0.463 174 W N 1.617 122.518 121.300 -0.664 0.000 2.231 174 W HA 0.279 4.938 4.660 -0.002 0.000 0.341 174 W C 1.572 177.599 176.519 -0.821 0.000 1.298 174 W CA 0.283 57.193 57.345 -0.725 0.000 1.266 174 W CB 0.265 29.075 29.460 -1.084 0.000 1.172 174 W HN 0.285 nan 8.180 nan 0.000 0.568 175 E N 0.642 120.505 120.200 -0.562 0.000 2.204 175 E HA -0.277 4.072 4.350 -0.001 0.000 0.195 175 E C 2.021 178.188 176.600 -0.722 0.000 0.990 175 E CA 1.535 57.427 56.400 -0.846 0.000 0.821 175 E CB -0.257 29.088 29.700 -0.591 0.000 0.750 175 E HN 0.642 nan 8.360 nan 0.000 0.477 176 H N -0.570 118.269 119.070 -0.385 0.000 2.489 176 H HA 0.055 4.611 4.556 -0.001 0.000 0.293 176 H C 1.838 176.878 175.328 -0.480 0.000 1.066 176 H CA 0.906 56.720 56.048 -0.390 0.000 1.305 176 H CB -0.064 29.379 29.762 -0.532 0.000 1.386 176 H HN 0.127 nan 8.280 nan 0.000 0.551 177 A N 0.997 123.489 122.820 -0.547 0.000 2.066 177 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 177 A C 1.469 178.878 177.584 -0.293 0.000 1.157 177 A CA 1.112 52.923 52.037 -0.376 0.000 0.670 177 A CB -0.600 18.186 19.000 -0.356 0.000 0.804 177 A HN 0.785 nan 8.150 nan 0.000 0.453 178 Y N -7.462 112.597 120.300 -0.401 0.000 2.648 178 Y HA 0.389 4.938 4.550 -0.001 0.000 0.270 178 Y C 1.326 177.208 175.900 -0.030 0.000 1.043 178 Y CA -0.726 57.162 58.100 -0.354 0.000 1.238 178 Y CB -0.329 37.538 38.460 -0.987 0.000 1.385 178 Y HN 0.004 nan 8.280 nan 0.000 0.569 179 Y N 1.577 121.660 120.300 -0.362 0.000 2.242 179 Y HA -0.062 4.487 4.550 -0.001 0.000 0.291 179 Y C 1.996 177.869 175.900 -0.046 0.000 1.137 179 Y CA 1.880 59.861 58.100 -0.198 0.000 1.181 179 Y CB -0.049 38.248 38.460 -0.272 0.000 0.989 179 Y HN 0.224 nan 8.280 nan 0.000 0.527 180 L N -0.530 120.727 121.223 0.058 0.000 2.083 180 L HA -0.236 4.103 4.340 -0.001 0.000 0.209 180 L C 2.027 178.857 176.870 -0.066 0.000 1.083 180 L CA 1.628 56.479 54.840 0.018 0.000 0.752 180 L CB -0.445 41.638 42.059 0.041 0.000 0.899 180 L HN 0.201 nan 8.230 nan 0.000 0.433 181 N N -1.088 117.560 118.700 -0.087 0.000 2.387 181 N HA -0.085 4.654 4.740 -0.001 0.000 0.176 181 N C 1.300 176.509 175.510 -0.502 0.000 1.022 181 N CA 1.085 53.950 53.050 -0.307 0.000 0.883 181 N CB 0.215 38.474 38.487 -0.380 0.000 1.019 181 N HN 0.239 nan 8.380 nan 0.000 0.435 182 Y N -0.071 120.215 120.300 -0.024 0.000 2.453 182 Y HA 0.292 4.841 4.550 -0.001 0.000 0.247 182 Y C 0.804 176.597 175.900 -0.178 0.000 1.124 182 Y CA -0.413 57.668 58.100 -0.031 0.000 1.243 182 Y CB 0.301 38.804 38.460 0.073 0.000 1.213 182 Y HN -0.171 nan 8.280 nan 0.000 0.523 183 Q N 0.498 120.078 119.800 -0.367 0.000 1.795 183 Q HA -0.363 3.976 4.340 -0.001 0.000 0.404 183 Q C 1.367 177.002 176.000 -0.608 0.000 0.847 183 Q CA 1.893 57.034 55.803 -1.103 0.000 0.799 183 Q CB -1.264 27.084 28.738 -0.651 0.000 3.822 183 Q HN 0.531 nan 8.270 nan 0.000 0.742 184 N N 0.919 119.471 118.700 -0.247 0.000 2.520 184 N HA -0.141 4.598 4.740 -0.001 0.000 0.185 184 N C -0.060 175.509 175.510 0.099 0.000 1.068 184 N CA 1.139 54.251 53.050 0.103 0.000 0.911 184 N CB -0.146 38.398 38.487 0.095 0.000 0.961 184 N HN 0.356 nan 8.380 nan 0.000 0.446 185 R N 1.457 121.991 120.500 0.057 0.000 4.164 185 R HA 0.160 4.499 4.340 -0.001 0.000 0.195 185 R C 1.364 177.602 176.300 -0.104 0.000 1.712 185 R CA -0.233 55.879 56.100 0.020 0.000 1.457 185 R CB 0.118 30.466 30.300 0.079 0.000 1.387 185 R HN 0.256 nan 8.270 nan 0.000 0.785 186 R N 1.707 122.066 120.500 -0.235 0.000 2.091 186 R HA -0.098 4.241 4.340 -0.001 0.000 0.238 186 R C -0.856 175.215 176.300 -0.381 0.000 1.136 186 R CA 1.341 57.083 56.100 -0.596 0.000 0.959 186 R CB -0.535 29.431 30.300 -0.556 0.000 0.856 186 R HN 0.248 nan 8.270 nan 0.000 0.437 187 P HA -0.108 nan 4.420 nan 0.000 0.216 187 P C 0.290 177.485 177.300 -0.176 0.000 1.150 187 P CA 1.334 64.330 63.100 -0.173 0.000 0.837 187 P CB -0.045 31.598 31.700 -0.096 0.000 0.786 188 D N -1.939 118.365 120.400 -0.159 0.000 2.144 188 D HA -0.180 4.459 4.640 -0.001 0.000 0.200 188 D C 1.833 177.877 176.300 -0.426 0.000 0.978 188 D CA 1.004 54.922 54.000 -0.137 0.000 0.833 188 D CB -1.072 39.766 40.800 0.063 0.000 0.961 188 D HN 0.194 nan 8.370 nan 0.000 0.470 189 Y N 1.536 121.259 120.300 -0.961 0.000 2.128 189 Y HA -0.170 4.380 4.550 -0.001 0.000 0.284 189 Y C 2.001 177.579 175.900 -0.536 0.000 1.154 189 Y CA 1.358 58.762 58.100 -1.160 0.000 1.149 189 Y CB -0.580 37.270 38.460 -1.018 0.000 0.976 189 Y HN -0.075 nan 8.280 nan 0.000 0.505 190 L N -0.047 120.792 121.223 -0.642 0.000 2.083 190 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 190 L C 2.796 179.420 176.870 -0.410 0.000 1.083 190 L CA 1.169 55.641 54.840 -0.614 0.000 0.752 190 L CB -0.985 40.834 42.059 -0.400 0.000 0.899 190 L HN 0.366 nan 8.230 nan 0.000 0.433 191 A N -0.050 122.651 122.820 -0.199 0.000 1.930 191 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 191 A C 2.519 180.104 177.584 0.001 0.000 1.175 191 A CA 1.521 53.569 52.037 0.017 0.000 0.627 191 A CB -0.584 18.442 19.000 0.044 0.000 0.815 191 A HN 0.378 nan 8.150 nan 0.000 0.443 192 A N -1.287 121.480 122.820 -0.088 0.000 1.969 192 A HA 0.019 4.339 4.320 -0.001 0.000 0.218 192 A C 1.955 179.462 177.584 -0.128 0.000 1.169 192 A CA 1.379 53.406 52.037 -0.016 0.000 0.635 192 A CB -0.688 18.418 19.000 0.176 0.000 0.810 192 A HN 0.639 nan 8.150 nan 0.000 0.445 193 F N -0.387 119.297 119.950 -0.443 0.000 2.161 193 F HA -0.218 4.308 4.527 -0.001 0.000 0.300 193 F C 1.863 177.431 175.800 -0.386 0.000 1.089 193 F CA 1.506 59.200 58.000 -0.509 0.000 1.282 193 F CB -0.597 37.909 39.000 -0.825 0.000 1.010 193 F HN 0.436 nan 8.300 nan 0.000 0.485 194 W N 0.739 121.905 121.300 -0.224 0.000 2.364 194 W HA -0.214 4.445 4.660 -0.001 0.000 0.281 194 W C 2.019 178.399 176.519 -0.231 0.000 1.219 194 W CA 1.204 58.420 57.345 -0.214 0.000 1.220 194 W CB -0.856 28.578 29.460 -0.044 0.000 1.127 194 W HN 0.085 nan 8.180 nan 0.000 0.556 195 N N -0.224 118.397 118.700 -0.131 0.000 2.457 195 N HA -0.099 4.640 4.740 -0.001 0.000 0.180 195 N C 1.452 176.797 175.510 -0.275 0.000 1.050 195 N CA 1.304 54.196 53.050 -0.263 0.000 0.906 195 N CB -0.093 37.961 38.487 -0.722 0.000 0.968 195 N HN 0.096 nan 8.380 nan 0.000 0.445 196 V N -2.953 116.750 119.914 -0.352 0.000 3.528 196 V HA 0.271 4.391 4.120 -0.001 0.000 0.294 196 V C 0.519 176.363 176.094 -0.417 0.000 1.404 196 V CA -0.350 61.770 62.300 -0.299 0.000 1.065 196 V CB -0.301 31.407 31.823 -0.191 0.000 0.904 196 V HN -0.171 nan 8.190 nan 0.000 0.435 197 V N 3.423 122.989 119.914 -0.581 0.000 2.529 197 V HA 0.135 4.255 4.120 -0.001 0.000 0.292 197 V C 0.675 176.457 176.094 -0.519 0.000 1.028 197 V CA 0.411 62.280 62.300 -0.718 0.000 1.074 197 V CB 0.426 31.655 31.823 -0.989 0.000 0.958 197 V HN 0.615 nan 8.190 nan 0.000 0.481 198 N N 4.412 122.868 118.700 -0.407 0.000 2.602 198 N HA 0.112 4.852 4.740 -0.001 0.000 0.238 198 N C 0.540 175.924 175.510 -0.210 0.000 1.084 198 N CA -0.236 52.690 53.050 -0.207 0.000 0.952 198 N CB 0.309 38.745 38.487 -0.084 0.000 1.244 198 N HN 0.713 nan 8.380 nan 0.000 0.512 199 W N 1.497 122.784 121.300 -0.022 0.000 2.421 199 W HA -0.063 4.597 4.660 -0.001 0.000 0.270 199 W C 1.501 178.010 176.519 -0.016 0.000 1.233 199 W CA -0.098 57.230 57.345 -0.028 0.000 1.226 199 W CB 0.330 29.739 29.460 -0.084 0.000 1.121 199 W HN 0.419 nan 8.180 nan 0.000 0.579 200 D N 0.238 120.738 120.400 0.167 0.000 2.097 200 D HA -0.215 4.424 4.640 -0.001 0.000 0.195 200 D C 1.804 178.164 176.300 0.100 0.000 0.989 200 D CA 1.738 55.805 54.000 0.113 0.000 0.827 200 D CB -0.539 40.308 40.800 0.077 0.000 0.966 200 D HN 0.227 nan 8.370 nan 0.000 0.456 201 E N 0.768 121.011 120.200 0.073 0.000 2.072 201 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 201 E C 2.093 178.747 176.600 0.090 0.000 0.985 201 E CA 0.643 57.084 56.400 0.069 0.000 0.801 201 E CB -0.138 29.593 29.700 0.051 0.000 0.750 201 E HN -0.011 nan 8.360 nan 0.000 0.452 202 V N 0.362 120.324 119.914 0.080 0.000 2.332 202 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 202 V C 2.398 178.621 176.094 0.214 0.000 1.055 202 V CA 1.991 64.371 62.300 0.135 0.000 1.038 202 V CB -0.743 31.142 31.823 0.103 0.000 0.651 202 V HN 0.259 nan 8.190 nan 0.000 0.450 203 S N -0.793 115.037 115.700 0.216 0.000 2.368 203 S HA -0.224 4.245 4.470 -0.001 0.000 0.225 203 S C 2.018 176.737 174.600 0.199 0.000 1.030 203 S CA 1.588 59.915 58.200 0.213 0.000 0.999 203 S CB -0.267 63.026 63.200 0.155 0.000 0.844 203 S HN 0.588 nan 8.310 nan 0.000 0.459 204 K N 0.700 121.184 120.400 0.140 0.000 2.063 204 K HA -0.064 4.255 4.320 -0.001 0.000 0.208 204 K C 2.401 179.062 176.600 0.102 0.000 1.048 204 K CA 1.198 57.546 56.287 0.103 0.000 0.928 204 K CB -0.152 32.395 32.500 0.078 0.000 0.713 204 K HN 0.214 nan 8.250 nan 0.000 0.442 205 R N -0.567 120.008 120.500 0.125 0.000 2.092 205 R HA -0.149 4.190 4.340 -0.001 0.000 0.231 205 R C 2.262 178.645 176.300 0.139 0.000 1.119 205 R CA 1.348 57.518 56.100 0.117 0.000 0.970 205 R CB -0.340 30.038 30.300 0.129 0.000 0.864 205 R HN 0.270 nan 8.270 nan 0.000 0.440 206 Y N 1.202 121.547 120.300 0.075 0.000 2.181 206 Y HA -0.188 4.361 4.550 -0.001 0.000 0.288 206 Y C 2.186 178.114 175.900 0.046 0.000 1.146 206 Y CA 1.188 59.330 58.100 0.069 0.000 1.164 206 Y CB -0.395 38.112 38.460 0.079 0.000 0.982 206 Y HN 0.037 nan 8.280 nan 0.000 0.515 207 A N 0.640 123.434 122.820 -0.044 0.000 1.877 207 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 207 A C 2.465 179.973 177.584 -0.127 0.000 1.186 207 A CA 2.057 54.021 52.037 -0.123 0.000 0.620 207 A CB -1.575 17.427 19.000 0.004 0.000 0.822 207 A HN 0.608 nan 8.150 nan 0.000 0.443 208 A N -0.326 122.461 122.820 -0.056 0.000 1.940 208 A HA 0.147 4.466 4.320 -0.001 0.000 0.219 208 A C 2.391 179.932 177.584 -0.070 0.000 1.176 208 A CA 2.127 54.137 52.037 -0.045 0.000 0.631 208 A CB -0.839 18.156 19.000 -0.009 0.000 0.814 208 A HN 1.115 nan 8.150 nan 0.000 0.446 209 A N -1.147 121.620 122.820 -0.089 0.000 2.123 209 A HA 0.417 4.736 4.320 -0.001 0.000 0.214 209 A C 1.586 179.087 177.584 -0.139 0.000 1.152 209 A CA 1.461 53.449 52.037 -0.082 0.000 0.728 209 A CB -0.648 18.337 19.000 -0.026 0.000 0.814 209 A HN 0.701 nan 8.150 nan 0.000 0.464 210 K N 0.000 120.245 120.400 -0.258 0.000 2.780 210 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 210 K CA 0.000 56.131 56.287 -0.259 0.000 0.838 210 K CB 0.000 32.232 32.500 -0.446 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543