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 1xeb_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLDWTCKHHA DLTLKELYAL LQLRTEVFVV EQKCPYQEVD GLDLVGDTHH DATA SEQUENCE LXAWRDGQLL AYLRLLDPVR HEGQVVIGRV VSSSAARGQG LGHQLXERAL DATA SEQUENCE QAAERLWLDT PVYLSAQAHL QAYYGRYGFV AVTEVYLEDD IPHIGXRRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.642 174.600 0.071 0.000 1.055 2 S CA 0.000 58.242 58.200 0.069 0.000 1.107 2 S CB 0.000 63.242 63.200 0.071 0.000 0.593 3 L N 3.587 124.868 121.223 0.097 0.000 2.264 3 L HA 0.486 4.826 4.340 0.000 0.000 0.289 3 L C -1.418 175.501 176.870 0.081 0.000 1.044 3 L CA -0.515 54.356 54.840 0.050 0.000 0.807 3 L CB 1.243 43.342 42.059 0.066 0.000 1.192 3 L HN 0.387 nan 8.230 nan 0.000 0.425 4 D N 3.785 124.199 120.400 0.024 0.000 2.317 4 D HA 0.206 4.846 4.640 0.000 0.000 0.234 4 D C -0.842 175.492 176.300 0.057 0.000 1.112 4 D CA -0.020 54.040 54.000 0.100 0.000 0.840 4 D CB 0.984 41.844 40.800 0.099 0.000 1.078 4 D HN 0.212 nan 8.370 nan 0.000 0.486 5 W N 1.023 122.410 121.300 0.145 0.000 2.512 5 W HA 0.463 5.123 4.660 0.000 0.000 0.335 5 W C 0.668 177.279 176.519 0.154 0.000 1.088 5 W CA -0.499 56.937 57.345 0.152 0.000 1.236 5 W CB 1.902 31.423 29.460 0.102 0.000 1.307 5 W HN 0.055 nan 8.180 nan 0.000 0.567 6 T N 1.552 116.371 114.554 0.442 0.000 2.942 6 T HA 0.397 4.747 4.350 0.000 0.000 0.327 6 T C -1.897 173.000 174.700 0.329 0.000 1.360 6 T CA -0.554 61.739 62.100 0.323 0.000 1.055 6 T CB 0.775 69.801 68.868 0.263 0.000 1.261 6 T HN 0.565 nan 8.240 nan 0.000 0.485 7 C N 5.726 125.187 119.300 0.268 0.000 2.407 7 C HA 0.741 5.201 4.460 0.000 0.000 0.328 7 C C -0.716 174.447 174.990 0.288 0.000 1.137 7 C CA -0.539 58.646 59.018 0.278 0.000 1.390 7 C CB -0.887 26.985 27.740 0.221 0.000 1.989 7 C HN 0.940 nan 8.230 nan 0.000 0.432 8 K N 3.877 124.452 120.400 0.291 0.000 2.203 8 K HA 0.399 4.719 4.320 0.000 0.000 0.251 8 K C -0.340 176.299 176.600 0.064 0.000 0.944 8 K CA -0.604 55.809 56.287 0.209 0.000 0.829 8 K CB 1.137 33.752 32.500 0.192 0.000 1.125 8 K HN 0.761 nan 8.250 nan 0.000 0.430 9 H N 2.510 121.419 119.070 -0.267 0.000 2.732 9 H HA -0.028 4.528 4.556 0.000 0.000 0.351 9 H C 1.046 176.282 175.328 -0.152 0.000 1.090 9 H CA 0.515 56.218 56.048 -0.576 0.000 1.431 9 H CB 0.850 30.357 29.762 -0.426 0.000 1.447 9 H HN 0.828 nan 8.280 nan 0.000 0.582 10 H N 3.250 122.344 119.070 0.039 0.000 2.466 10 H HA -0.132 4.424 4.556 0.000 0.000 0.297 10 H C 1.581 177.057 175.328 0.246 0.000 1.113 10 H CA 1.808 57.995 56.048 0.232 0.000 1.273 10 H CB -0.252 29.645 29.762 0.225 0.000 1.371 10 H HN 0.523 nan 8.280 nan 0.000 0.528 11 A N 0.622 123.419 122.820 -0.039 0.000 2.119 11 A HA -0.096 4.224 4.320 0.000 0.000 0.217 11 A C 1.408 178.999 177.584 0.013 0.000 1.153 11 A CA 1.251 53.269 52.037 -0.031 0.000 0.692 11 A CB -0.048 18.824 19.000 -0.214 0.000 0.799 11 A HN 0.534 nan 8.150 nan 0.000 0.458 12 D N -0.405 120.016 120.400 0.035 0.000 2.339 12 D HA 0.173 4.813 4.640 0.000 0.000 0.217 12 D C 0.293 176.625 176.300 0.053 0.000 1.050 12 D CA 0.004 54.021 54.000 0.028 0.000 0.856 12 D CB 0.049 40.864 40.800 0.025 0.000 0.922 12 D HN 0.369 nan 8.370 nan 0.000 0.518 13 L N 1.487 122.757 121.223 0.077 0.000 2.456 13 L HA 0.076 4.416 4.340 0.000 0.000 0.272 13 L C 1.231 178.130 176.870 0.048 0.000 1.189 13 L CA 0.096 54.976 54.840 0.067 0.000 0.846 13 L CB 0.490 42.577 42.059 0.046 0.000 1.111 13 L HN -0.027 nan 8.230 nan 0.000 0.475 14 T N -0.647 113.932 114.554 0.041 0.000 2.918 14 T HA 0.369 4.719 4.350 0.000 0.000 0.283 14 T C 1.292 176.016 174.700 0.039 0.000 1.001 14 T CA -0.904 61.210 62.100 0.024 0.000 1.041 14 T CB 1.221 70.088 68.868 -0.003 0.000 1.028 14 T HN 0.443 nan 8.240 nan 0.000 0.511 15 L N 0.539 121.779 121.223 0.028 0.000 1.990 15 L HA -0.115 4.225 4.340 0.000 0.000 0.213 15 L C 3.054 179.965 176.870 0.068 0.000 1.072 15 L CA 1.457 56.320 54.840 0.038 0.000 0.755 15 L CB -0.574 41.487 42.059 0.003 0.000 0.889 15 L HN 0.740 nan 8.230 nan 0.000 0.432 16 K N 0.638 121.062 120.400 0.041 0.000 2.044 16 K HA -0.244 4.076 4.320 0.000 0.000 0.210 16 K C 1.904 178.618 176.600 0.191 0.000 1.049 16 K CA 1.902 58.237 56.287 0.079 0.000 0.927 16 K CB -0.122 32.387 32.500 0.015 0.000 0.713 16 K HN 0.420 nan 8.250 nan 0.000 0.443 17 E N 0.634 120.932 120.200 0.164 0.000 2.051 17 E HA -0.150 4.200 4.350 0.000 0.000 0.192 17 E C 2.119 178.821 176.600 0.169 0.000 0.991 17 E CA 0.880 57.436 56.400 0.260 0.000 0.799 17 E CB -0.125 29.695 29.700 0.200 0.000 0.748 17 E HN 0.226 nan 8.360 nan 0.000 0.449 18 L N 0.207 121.485 121.223 0.092 0.000 2.012 18 L HA -0.244 4.096 4.340 0.000 0.000 0.210 18 L C 2.397 179.296 176.870 0.048 0.000 1.073 18 L CA 1.603 56.455 54.840 0.019 0.000 0.748 18 L CB -0.300 41.776 42.059 0.028 0.000 0.891 18 L HN 0.258 nan 8.230 nan 0.000 0.431 19 Y N 0.300 120.594 120.300 -0.009 0.000 2.128 19 Y HA -0.308 4.242 4.550 0.000 0.000 0.284 19 Y C 2.508 178.393 175.900 -0.025 0.000 1.154 19 Y CA 1.980 60.072 58.100 -0.013 0.000 1.149 19 Y CB -0.271 38.194 38.460 0.008 0.000 0.976 19 Y HN 0.284 nan 8.280 nan 0.000 0.505 20 A N 0.189 123.120 122.820 0.185 0.000 1.933 20 A HA -0.193 4.127 4.320 0.000 0.000 0.218 20 A C 2.059 179.544 177.584 -0.164 0.000 1.175 20 A CA 1.931 54.001 52.037 0.054 0.000 0.628 20 A CB -1.267 17.855 19.000 0.204 0.000 0.814 20 A HN 0.638 nan 8.150 nan 0.000 0.444 21 L N -2.012 119.093 121.223 -0.197 0.000 2.156 21 L HA 0.054 4.394 4.340 0.000 0.000 0.208 21 L C 2.071 178.702 176.870 -0.398 0.000 1.095 21 L CA 1.461 56.041 54.840 -0.434 0.000 0.770 21 L CB -0.853 40.860 42.059 -0.577 0.000 0.914 21 L HN 0.229 nan 8.230 nan 0.000 0.439 22 L N -0.495 120.558 121.223 -0.283 0.000 2.109 22 L HA -0.084 4.256 4.340 0.000 0.000 0.207 22 L C 2.947 179.661 176.870 -0.259 0.000 1.086 22 L CA 1.102 55.796 54.840 -0.243 0.000 0.760 22 L CB -0.708 41.214 42.059 -0.228 0.000 0.910 22 L HN 0.492 nan 8.230 nan 0.000 0.437 23 Q N 0.676 120.282 119.800 -0.322 0.000 2.050 23 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 23 Q C 2.277 178.153 176.000 -0.206 0.000 0.980 23 Q CA 1.867 57.498 55.803 -0.286 0.000 0.840 23 Q CB -0.307 28.269 28.738 -0.269 0.000 0.898 23 Q HN 0.397 nan 8.270 nan 0.000 0.424 24 L N 1.148 122.236 121.223 -0.225 0.000 2.017 24 L HA -0.140 4.200 4.340 0.000 0.000 0.208 24 L C 2.528 179.271 176.870 -0.212 0.000 1.073 24 L CA 1.809 56.516 54.840 -0.221 0.000 0.745 24 L CB -0.548 41.355 42.059 -0.259 0.000 0.894 24 L HN 0.107 nan 8.230 nan 0.000 0.432 25 R N -1.206 119.186 120.500 -0.180 0.000 2.083 25 R HA -0.147 4.193 4.340 0.000 0.000 0.237 25 R C 2.113 178.427 176.300 0.024 0.000 1.137 25 R CA 2.109 58.189 56.100 -0.033 0.000 0.951 25 R CB -0.811 29.564 30.300 0.125 0.000 0.851 25 R HN 0.418 nan 8.270 nan 0.000 0.434 26 T N 0.457 115.002 114.554 -0.016 0.000 2.684 26 T HA -0.211 4.139 4.350 0.000 0.000 0.267 26 T C 1.635 176.326 174.700 -0.015 0.000 1.036 26 T CA 1.554 63.660 62.100 0.010 0.000 1.148 26 T CB -0.208 68.625 68.868 -0.059 0.000 0.863 26 T HN 0.417 nan 8.240 nan 0.000 0.436 27 E N 0.176 120.328 120.200 -0.081 0.000 2.130 27 E HA -0.153 4.197 4.350 0.000 0.000 0.196 27 E C 1.957 178.497 176.600 -0.100 0.000 0.998 27 E CA 1.200 57.548 56.400 -0.087 0.000 0.806 27 E CB 0.012 29.645 29.700 -0.112 0.000 0.738 27 E HN 0.309 nan 8.360 nan 0.000 0.459 28 V N -0.545 119.259 119.914 -0.184 0.000 2.521 28 V HA -0.066 4.054 4.120 0.000 0.000 0.239 28 V C 1.829 177.830 176.094 -0.155 0.000 1.053 28 V CA 1.145 63.290 62.300 -0.258 0.000 1.073 28 V CB -0.444 31.078 31.823 -0.501 0.000 0.746 28 V HN 0.279 nan 8.190 nan 0.000 0.476 29 F N -0.464 119.518 119.950 0.054 0.000 2.259 29 F HA -0.078 4.449 4.527 0.000 0.000 0.298 29 F C 2.141 178.003 175.800 0.102 0.000 1.088 29 F CA 0.935 58.977 58.000 0.071 0.000 1.358 29 F CB -0.169 38.923 39.000 0.153 0.000 1.040 29 F HN -0.028 nan 8.300 nan 0.000 0.505 30 V N -1.198 118.898 119.914 0.303 0.000 2.490 30 V HA -0.106 4.014 4.120 0.000 0.000 0.238 30 V C 1.982 178.145 176.094 0.114 0.000 1.056 30 V CA 0.830 63.269 62.300 0.232 0.000 1.075 30 V CB -0.062 31.875 31.823 0.191 0.000 0.746 30 V HN 0.032 nan 8.190 nan 0.000 0.479 31 V N 1.371 121.322 119.914 0.062 0.000 2.256 31 V HA -0.190 3.930 4.120 0.000 0.000 0.240 31 V C 2.500 178.604 176.094 0.016 0.000 1.036 31 V CA 2.231 64.547 62.300 0.027 0.000 1.008 31 V CB -0.823 31.001 31.823 0.001 0.000 0.648 31 V HN 0.824 nan 8.190 nan 0.000 0.453 32 E N 0.285 120.483 120.200 -0.003 0.000 2.204 32 E HA -0.253 4.097 4.350 0.000 0.000 0.194 32 E C 1.889 178.492 176.600 0.006 0.000 0.989 32 E CA 1.298 57.692 56.400 -0.010 0.000 0.824 32 E CB -0.276 29.403 29.700 -0.034 0.000 0.756 32 E HN 0.644 nan 8.360 nan 0.000 0.477 33 Q N 0.674 120.490 119.800 0.027 0.000 2.403 33 Q HA 0.074 4.414 4.340 0.000 0.000 0.203 33 Q C -0.571 175.452 176.000 0.038 0.000 0.932 33 Q CA -0.057 55.770 55.803 0.041 0.000 0.945 33 Q CB 0.103 28.888 28.738 0.079 0.000 1.045 33 Q HN 0.172 nan 8.270 nan 0.000 0.511 34 K N 0.001 120.424 120.400 0.038 0.000 3.490 34 K HA -0.217 4.103 4.320 0.000 0.000 0.273 34 K C -0.961 175.666 176.600 0.045 0.000 0.916 34 K CA 0.357 56.666 56.287 0.037 0.000 0.718 34 K CB -2.081 30.433 32.500 0.022 0.000 1.477 34 K HN 0.252 nan 8.250 nan 0.000 0.452 35 C N 2.049 121.391 119.300 0.070 0.000 2.455 35 C HA 0.319 4.779 4.460 0.000 0.000 0.321 35 C C -2.174 172.912 174.990 0.160 0.000 1.102 35 C CA -1.998 57.063 59.018 0.072 0.000 1.413 35 C CB 0.567 28.304 27.740 -0.004 0.000 1.952 35 C HN 0.387 nan 8.230 nan 0.000 0.428 36 P HA 0.109 nan 4.420 nan 0.000 0.235 36 P C -0.860 176.555 177.300 0.193 0.000 1.765 36 P CA 0.443 63.626 63.100 0.139 0.000 1.034 36 P CB -0.593 31.153 31.700 0.077 0.000 1.984 37 Y N -0.368 119.940 120.300 0.013 0.000 2.568 37 Y HA 0.605 5.155 4.550 0.000 0.000 0.327 37 Y C 0.370 176.271 175.900 0.001 0.000 1.163 37 Y CA -2.473 55.628 58.100 0.002 0.000 1.219 37 Y CB 0.371 38.827 38.460 -0.007 0.000 1.308 37 Y HN -0.123 nan 8.280 nan 0.000 0.503 38 Q N 1.995 121.606 119.800 -0.315 0.000 2.513 38 Q HA 0.124 4.464 4.340 0.000 0.000 0.227 38 Q C 0.783 176.330 176.000 -0.754 0.000 1.257 38 Q CA 0.387 55.950 55.803 -0.400 0.000 0.915 38 Q CB 0.268 28.897 28.738 -0.181 0.000 1.507 38 Q HN 0.826 nan 8.270 nan 0.000 0.543 39 E N 2.412 122.084 120.200 -0.881 0.000 2.118 39 E HA -0.099 4.251 4.350 0.000 0.000 0.195 39 E C -0.219 176.191 176.600 -0.316 0.000 0.992 39 E CA 1.057 57.025 56.400 -0.720 0.000 0.804 39 E CB 0.145 29.649 29.700 -0.326 0.000 0.741 39 E HN 0.435 nan 8.360 nan 0.000 0.458 40 V N 3.471 123.250 119.914 -0.226 0.000 2.223 40 V HA 0.031 4.151 4.120 0.000 0.000 0.249 40 V C 0.353 176.385 176.094 -0.104 0.000 1.233 40 V CA 0.482 62.710 62.300 -0.121 0.000 1.131 40 V CB 0.100 31.866 31.823 -0.094 0.000 1.298 40 V HN 0.318 nan 8.190 nan 0.000 0.498 41 D N 2.329 122.678 120.400 -0.084 0.000 2.363 41 D HA 0.070 4.710 4.640 0.000 0.000 0.226 41 D C 1.570 177.855 176.300 -0.024 0.000 1.020 41 D CA 0.821 54.788 54.000 -0.055 0.000 0.892 41 D CB 0.291 41.071 40.800 -0.033 0.000 0.900 41 D HN 0.669 nan 8.370 nan 0.000 0.531 42 G N 0.246 109.036 108.800 -0.018 0.000 2.176 42 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 42 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 42 G C 0.780 175.678 174.900 -0.003 0.000 0.979 42 G CA 0.382 45.475 45.100 -0.012 0.000 0.641 42 G HN 0.435 nan 8.290 nan 0.000 0.530 43 L N 0.173 121.404 121.223 0.013 0.000 2.640 43 L HA 0.254 4.594 4.340 0.000 0.000 0.230 43 L C 1.623 178.511 176.870 0.029 0.000 1.123 43 L CA 0.114 54.968 54.840 0.023 0.000 0.900 43 L CB 0.045 42.125 42.059 0.034 0.000 1.146 43 L HN 0.040 nan 8.230 nan 0.000 0.484 44 D N 0.807 121.243 120.400 0.059 0.000 2.194 44 D HA 0.035 4.675 4.640 0.000 0.000 0.204 44 D C 1.337 177.684 176.300 0.077 0.000 0.964 44 D CA 1.097 55.200 54.000 0.172 0.000 0.846 44 D CB 0.509 41.428 40.800 0.197 0.000 0.962 44 D HN 0.300 nan 8.370 nan 0.000 0.490 45 L N 1.492 122.639 121.223 -0.127 0.000 3.141 45 L HA 0.249 4.589 4.340 0.000 0.000 0.263 45 L C -0.143 176.300 176.870 -0.711 0.000 1.312 45 L CA -0.438 54.145 54.840 -0.429 0.000 1.012 45 L CB 0.768 42.763 42.059 -0.107 0.000 1.408 45 L HN -0.214 nan 8.230 nan 0.000 0.559 46 V N -4.274 115.264 119.914 -0.627 0.000 3.001 46 V HA 0.937 5.057 4.120 0.000 0.000 0.314 46 V C 1.001 177.069 176.094 -0.044 0.000 1.099 46 V CA -0.028 62.108 62.300 -0.274 0.000 0.989 46 V CB 1.251 33.023 31.823 -0.085 0.000 1.040 46 V HN 0.400 nan 8.190 nan 0.000 0.434 47 G N 1.869 110.758 108.800 0.148 0.000 2.699 47 G HA2 -0.316 3.644 3.960 0.000 0.000 0.347 47 G HA3 -0.316 3.644 3.960 0.000 0.000 0.347 47 G C 0.254 175.373 174.900 0.364 0.000 1.225 47 G CA 1.222 46.463 45.100 0.235 0.000 0.973 47 G HN 1.040 nan 8.290 nan 0.000 0.551 48 D N 0.939 121.501 120.400 0.270 0.000 2.623 48 D HA 0.329 4.969 4.640 0.000 0.000 0.252 48 D C 1.076 177.536 176.300 0.267 0.000 1.294 48 D CA 0.722 54.874 54.000 0.253 0.000 0.824 48 D CB 0.226 41.338 40.800 0.521 0.000 1.070 48 D HN 0.640 nan 8.370 nan 0.000 0.487 49 T N -0.695 113.969 114.554 0.183 0.000 2.932 49 T HA 0.076 4.426 4.350 0.000 0.000 0.312 49 T C -0.048 174.689 174.700 0.062 0.000 1.071 49 T CA 0.356 62.540 62.100 0.141 0.000 1.128 49 T CB 0.842 69.710 68.868 -0.000 0.000 0.984 49 T HN 0.023 nan 8.240 nan 0.000 0.549 50 H N 1.171 120.215 119.070 -0.043 0.000 2.670 50 H HA 0.548 5.104 4.556 0.000 0.000 0.361 50 H C -0.304 174.843 175.328 -0.303 0.000 1.169 50 H CA -0.656 55.372 56.048 -0.035 0.000 1.198 50 H CB 1.312 31.147 29.762 0.122 0.000 1.700 50 H HN 0.696 nan 8.280 nan 0.000 0.542 51 H N 1.505 120.728 119.070 0.254 0.000 2.609 51 H HA 0.241 4.797 4.556 0.000 0.000 0.344 51 H C -0.800 174.647 175.328 0.198 0.000 1.040 51 H CA -0.685 55.497 56.048 0.224 0.000 1.216 51 H CB 2.599 32.606 29.762 0.408 0.000 1.529 51 H HN 0.269 nan 8.280 nan 0.000 0.519 55 W N 1.036 122.143 121.300 -0.323 0.000 2.719 55 W HA 0.908 5.568 4.660 0.000 0.000 0.352 55 W C 0.560 176.996 176.519 -0.138 0.000 1.085 55 W CA -0.386 56.857 57.345 -0.169 0.000 1.187 55 W CB 1.730 31.135 29.460 -0.093 0.000 1.417 55 W HN 0.855 nan 8.180 nan 0.000 0.557 56 R N 1.718 122.347 120.500 0.215 0.000 2.764 56 R HA 0.134 4.474 4.340 0.000 0.000 0.250 56 R C -1.268 175.103 176.300 0.118 0.000 1.122 56 R CA -0.503 55.665 56.100 0.114 0.000 1.022 56 R CB 1.147 31.470 30.300 0.038 0.000 1.266 56 R HN 0.604 nan 8.270 nan 0.000 0.454 57 D N 2.829 123.284 120.400 0.090 0.000 2.686 57 D HA -0.166 4.474 4.640 0.000 0.000 0.235 57 D C 0.786 177.151 176.300 0.109 0.000 1.160 57 D CA 2.482 56.526 54.000 0.073 0.000 0.645 57 D CB -0.782 40.048 40.800 0.050 0.000 1.039 57 D HN 1.079 nan 8.370 nan 0.000 0.423 58 G N -0.197 108.696 108.800 0.154 0.000 2.203 58 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 58 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 58 G C 0.112 175.239 174.900 0.379 0.000 1.012 58 G CA 0.855 46.084 45.100 0.215 0.000 0.749 58 G HN 0.620 nan 8.290 nan 0.000 0.512 59 Q N -1.083 118.931 119.800 0.358 0.000 2.394 59 Q HA 0.630 4.971 4.340 0.000 0.000 0.273 59 Q C -0.351 175.530 176.000 -0.198 0.000 1.089 59 Q CA -0.993 54.887 55.803 0.128 0.000 0.812 59 Q CB 2.503 31.251 28.738 0.017 0.000 1.353 59 Q HN 0.202 nan 8.270 nan 0.000 0.438 60 L N 3.977 124.806 121.223 -0.656 0.000 2.283 60 L HA 0.226 4.566 4.340 0.000 0.000 0.287 60 L C 0.166 176.727 176.870 -0.516 0.000 1.073 60 L CA 0.096 54.305 54.840 -1.052 0.000 0.822 60 L CB 0.459 41.883 42.059 -1.059 0.000 1.186 60 L HN 0.757 nan 8.230 nan 0.000 0.436 61 L N 4.612 125.573 121.223 -0.436 0.000 2.425 61 L HA 0.356 4.696 4.340 0.000 0.000 0.215 61 L C 0.617 177.356 176.870 -0.219 0.000 1.065 61 L CA 0.131 54.812 54.840 -0.265 0.000 0.842 61 L CB 0.206 42.144 42.059 -0.202 0.000 1.033 61 L HN 0.646 nan 8.230 nan 0.000 0.474 62 A N -0.956 121.704 122.820 -0.267 0.000 2.515 62 A HA 0.666 4.986 4.320 0.000 0.000 0.298 62 A C -1.980 175.594 177.584 -0.017 0.000 1.059 62 A CA -0.287 51.676 52.037 -0.123 0.000 0.698 62 A CB 1.772 20.711 19.000 -0.103 0.000 1.289 62 A HN 0.095 nan 8.150 nan 0.000 0.404 63 Y N 1.239 121.519 120.300 -0.034 0.000 2.604 63 Y HA 0.590 5.140 4.550 0.000 0.000 0.331 63 Y C -2.047 173.927 175.900 0.123 0.000 1.158 63 Y CA -1.016 57.110 58.100 0.043 0.000 1.056 63 Y CB 1.631 40.091 38.460 -0.000 0.000 1.330 63 Y HN 1.437 nan 8.280 nan 0.000 0.457 64 L N 2.883 123.597 121.223 -0.849 0.000 2.622 64 L HA 0.707 5.047 4.340 0.000 0.000 0.258 64 L C -1.952 174.421 176.870 -0.828 0.000 0.996 64 L CA -1.172 53.312 54.840 -0.592 0.000 0.858 64 L CB 2.147 44.113 42.059 -0.155 0.000 1.449 64 L HN 0.802 nan 8.230 nan 0.000 0.411 65 R N 1.484 121.762 120.500 -0.371 0.000 2.664 65 R HA 0.918 5.258 4.340 0.000 0.000 0.286 65 R C -1.682 174.555 176.300 -0.106 0.000 0.967 65 R CA -0.784 55.188 56.100 -0.214 0.000 0.933 65 R CB 1.528 31.826 30.300 -0.003 0.000 1.146 65 R HN 0.866 nan 8.270 nan 0.000 0.468 66 L N 4.466 125.650 121.223 -0.066 0.000 2.376 66 L HA 0.412 4.752 4.340 0.000 0.000 0.275 66 L C -1.195 175.658 176.870 -0.028 0.000 0.987 66 L CA -1.056 53.792 54.840 0.015 0.000 0.828 66 L CB 1.780 43.962 42.059 0.205 0.000 1.249 66 L HN 0.395 nan 8.230 nan 0.000 0.409 67 L N 3.541 124.670 121.223 -0.157 0.000 2.307 67 L HA 0.323 4.663 4.340 0.000 0.000 0.282 67 L C 0.142 176.796 176.870 -0.360 0.000 1.051 67 L CA -0.538 54.184 54.840 -0.196 0.000 0.804 67 L CB 1.291 43.094 42.059 -0.426 0.000 1.197 67 L HN 0.575 nan 8.230 nan 0.000 0.431 68 D N 4.524 124.731 120.400 -0.320 0.000 2.389 68 D HA 0.068 4.708 4.640 0.000 0.000 0.247 68 D C -2.006 174.049 176.300 -0.408 0.000 1.128 68 D CA -1.277 52.292 54.000 -0.719 0.000 0.884 68 D CB 1.637 42.279 40.800 -0.263 0.000 1.194 68 D HN 0.349 nan 8.370 nan 0.000 0.441 69 P HA -0.213 nan 4.420 nan 0.000 0.217 69 P C 1.787 178.991 177.300 -0.160 0.000 1.148 69 P CA 1.283 64.222 63.100 -0.269 0.000 0.828 69 P CB -0.065 31.470 31.700 -0.275 0.000 0.783 70 V N -1.447 118.380 119.914 -0.144 0.000 2.594 70 V HA -0.114 4.006 4.120 0.000 0.000 0.253 70 V C 2.282 178.286 176.094 -0.150 0.000 1.069 70 V CA 1.505 63.746 62.300 -0.098 0.000 1.082 70 V CB -1.613 30.184 31.823 -0.043 0.000 0.680 70 V HN -0.020 nan 8.190 nan 0.000 0.469 71 R N -0.828 119.540 120.500 -0.220 0.000 2.317 71 R HA 0.215 4.555 4.340 0.000 0.000 0.208 71 R C 0.424 176.196 176.300 -0.880 0.000 0.914 71 R CA 0.326 56.164 56.100 -0.437 0.000 1.060 71 R CB 0.032 30.098 30.300 -0.391 0.000 1.015 71 R HN 0.664 nan 8.270 nan 0.000 0.498 72 H N 0.319 119.312 119.070 -0.128 0.000 2.716 72 H HA 0.111 4.667 4.556 0.000 0.000 0.230 72 H C -0.646 174.600 175.328 -0.138 0.000 1.401 72 H CA -0.431 55.535 56.048 -0.136 0.000 1.168 72 H CB 0.456 30.128 29.762 -0.149 0.000 1.935 72 H HN 0.055 nan 8.280 nan 0.000 0.538 73 E N 0.501 120.638 120.200 -0.105 0.000 2.269 73 E HA -0.226 4.124 4.350 0.000 0.000 0.223 73 E C 1.303 177.862 176.600 -0.068 0.000 1.244 73 E CA 1.025 57.373 56.400 -0.085 0.000 0.713 73 E CB -1.679 27.968 29.700 -0.089 0.000 1.178 73 E HN 0.946 nan 8.360 nan 0.000 0.370 74 G N -0.634 108.126 108.800 -0.066 0.000 2.148 74 G HA2 -0.370 3.590 3.960 0.000 0.000 0.254 74 G HA3 -0.370 3.590 3.960 0.000 0.000 0.254 74 G C -0.046 174.824 174.900 -0.050 0.000 0.981 74 G CA 0.458 45.525 45.100 -0.054 0.000 0.670 74 G HN 0.393 nan 8.290 nan 0.000 0.528 75 Q N -0.557 119.210 119.800 -0.055 0.000 2.337 75 Q HA 0.599 4.939 4.340 0.000 0.000 0.270 75 Q C -0.240 175.713 176.000 -0.077 0.000 1.043 75 Q CA -0.847 54.933 55.803 -0.038 0.000 0.794 75 Q CB 3.202 31.929 28.738 -0.018 0.000 1.281 75 Q HN 0.602 nan 8.270 nan 0.000 0.446 76 V N 2.973 122.825 119.914 -0.102 0.000 2.488 76 V HA 0.298 4.418 4.120 0.000 0.000 0.277 76 V C -0.525 175.526 176.094 -0.072 0.000 1.046 76 V CA -0.130 62.042 62.300 -0.215 0.000 0.986 76 V CB 0.943 32.650 31.823 -0.193 0.000 0.989 76 V HN 0.569 nan 8.190 nan 0.000 0.475 77 V N 8.293 128.124 119.914 -0.138 0.000 2.439 77 V HA 0.464 4.584 4.120 0.000 0.000 0.282 77 V C 0.321 176.379 176.094 -0.061 0.000 1.039 77 V CA -0.418 61.845 62.300 -0.061 0.000 0.913 77 V CB 1.452 33.158 31.823 -0.195 0.000 0.983 77 V HN 0.798 nan 8.190 nan 0.000 0.460 78 I N 3.605 124.164 120.570 -0.018 0.000 2.392 78 I HA 0.798 4.968 4.170 0.000 0.000 0.295 78 I C 0.657 176.722 176.117 -0.087 0.000 0.985 78 I CA 0.127 61.400 61.300 -0.046 0.000 1.221 78 I CB 1.805 39.783 38.000 -0.036 0.000 1.366 78 I HN 0.812 nan 8.210 nan 0.000 0.467 79 G N 3.751 112.510 108.800 -0.069 0.000 2.550 79 G HA2 0.393 4.353 3.960 0.000 0.000 0.293 79 G HA3 0.393 4.353 3.960 0.000 0.000 0.293 79 G C -0.777 174.132 174.900 0.015 0.000 1.402 79 G CA -0.720 44.345 45.100 -0.058 0.000 0.784 79 G HN 0.402 nan 8.290 nan 0.000 0.482 80 R N -1.730 118.783 120.500 0.021 0.000 3.516 80 R HA -0.146 4.194 4.340 0.000 0.000 0.271 80 R C 0.405 176.981 176.300 0.461 0.000 1.098 80 R CA 0.671 56.899 56.100 0.215 0.000 0.732 80 R CB -2.772 27.746 30.300 0.364 0.000 1.152 80 R HN 0.727 nan 8.270 nan 0.000 0.455 81 V N 0.650 120.756 119.914 0.321 0.000 2.421 81 V HA 0.273 4.393 4.120 0.000 0.000 0.271 81 V C 0.944 177.244 176.094 0.342 0.000 1.031 81 V CA -0.051 62.403 62.300 0.256 0.000 1.032 81 V CB 1.320 33.228 31.823 0.142 0.000 1.009 81 V HN 0.130 nan 8.190 nan 0.000 0.477 82 V N 4.764 124.819 119.914 0.236 0.000 3.007 82 V HA 0.828 4.948 4.120 0.000 0.000 0.311 82 V C -0.436 175.660 176.094 0.004 0.000 1.120 82 V CA -0.082 62.232 62.300 0.023 0.000 0.980 82 V CB 3.115 34.823 31.823 -0.191 0.000 1.033 82 V HN 0.874 nan 8.190 nan 0.000 0.429 83 S N 2.465 118.122 115.700 -0.071 0.000 2.540 83 S HA 0.468 4.938 4.470 0.000 0.000 0.275 83 S C -0.681 173.856 174.600 -0.105 0.000 1.123 83 S CA -0.408 57.754 58.200 -0.063 0.000 0.907 83 S CB 1.768 64.954 63.200 -0.023 0.000 1.081 83 S HN 0.945 nan 8.310 nan 0.000 0.476 84 S N 1.419 117.053 115.700 -0.111 0.000 2.549 84 S HA 0.097 4.567 4.470 0.000 0.000 0.286 84 S C 1.589 176.140 174.600 -0.083 0.000 1.314 84 S CA -0.037 58.096 58.200 -0.112 0.000 1.062 84 S CB 0.619 63.750 63.200 -0.115 0.000 0.865 84 S HN 0.768 nan 8.310 nan 0.000 0.498 85 S N 4.051 119.702 115.700 -0.081 0.000 2.380 85 S HA -0.224 4.246 4.470 0.000 0.000 0.229 85 S C 1.994 176.568 174.600 -0.043 0.000 1.043 85 S CA 1.861 60.025 58.200 -0.060 0.000 1.038 85 S CB -0.567 62.599 63.200 -0.057 0.000 0.872 85 S HN 0.879 nan 8.310 nan 0.000 0.456 86 A N 0.560 123.355 122.820 -0.041 0.000 1.968 86 A HA 0.370 4.690 4.320 0.000 0.000 0.217 86 A C 2.256 179.826 177.584 -0.023 0.000 1.169 86 A CA 1.490 53.509 52.037 -0.029 0.000 0.638 86 A CB -0.941 18.043 19.000 -0.027 0.000 0.812 86 A HN 0.743 nan 8.150 nan 0.000 0.446 87 A N -0.541 122.260 122.820 -0.032 0.000 2.206 87 A HA 0.158 4.478 4.320 0.000 0.000 0.211 87 A C 1.252 178.832 177.584 -0.006 0.000 1.158 87 A CA -0.136 51.888 52.037 -0.022 0.000 0.761 87 A CB -0.196 18.779 19.000 -0.042 0.000 0.801 87 A HN 0.511 nan 8.150 nan 0.000 0.473 88 R N -1.558 118.935 120.500 -0.012 0.000 2.641 88 R HA 0.406 4.746 4.340 0.000 0.000 0.269 88 R C 1.332 177.637 176.300 0.009 0.000 1.074 88 R CA 0.844 56.943 56.100 -0.002 0.000 1.133 88 R CB 0.268 30.558 30.300 -0.017 0.000 1.029 88 R HN 0.506 nan 8.270 nan 0.000 0.488 89 G N 0.712 109.525 108.800 0.021 0.000 2.234 89 G HA2 -0.232 3.728 3.960 0.000 0.000 0.235 89 G HA3 -0.232 3.728 3.960 0.000 0.000 0.235 89 G C 0.618 175.542 174.900 0.040 0.000 0.997 89 G CA -0.305 44.811 45.100 0.025 0.000 0.623 89 G HN 0.515 nan 8.290 nan 0.000 0.514 90 Q N 0.428 120.258 119.800 0.049 0.000 2.247 90 Q HA 0.383 4.723 4.340 0.000 0.000 0.205 90 Q C 1.719 177.775 176.000 0.093 0.000 0.896 90 Q CA 0.919 56.760 55.803 0.063 0.000 0.950 90 Q CB 0.212 28.986 28.738 0.060 0.000 1.054 90 Q HN 1.715 nan 8.270 nan 0.000 0.482 91 G N 1.045 109.907 108.800 0.102 0.000 2.147 91 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 91 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 91 G C 0.721 175.738 174.900 0.195 0.000 1.005 91 G CA 0.403 45.591 45.100 0.146 0.000 0.713 91 G HN 0.428 nan 8.290 nan 0.000 0.515 92 L N 0.053 121.380 121.223 0.173 0.000 2.131 92 L HA 0.042 4.382 4.340 0.000 0.000 0.210 92 L C 3.088 180.089 176.870 0.219 0.000 1.092 92 L CA 1.577 56.550 54.840 0.222 0.000 0.759 92 L CB -0.617 41.538 42.059 0.161 0.000 0.903 92 L HN 0.391 nan 8.230 nan 0.000 0.435 93 G N -0.604 108.302 108.800 0.178 0.000 2.491 93 G HA2 -0.389 3.571 3.960 0.000 0.000 0.218 93 G HA3 -0.389 3.571 3.960 0.000 0.000 0.218 93 G C 1.364 176.404 174.900 0.234 0.000 1.180 93 G CA 1.322 46.529 45.100 0.179 0.000 0.774 93 G HN 0.446 nan 8.290 nan 0.000 0.562 94 H N 0.494 119.683 119.070 0.199 0.000 2.321 94 H HA -0.020 4.536 4.556 0.000 0.000 0.300 94 H C 2.646 178.041 175.328 0.112 0.000 1.087 94 H CA 2.186 58.354 56.048 0.200 0.000 1.319 94 H CB -0.249 29.623 29.762 0.184 0.000 1.379 94 H HN 0.426 nan 8.280 nan 0.000 0.501 95 Q N -0.035 119.739 119.800 -0.044 0.000 2.124 95 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 95 Q C 0.923 176.752 176.000 -0.286 0.000 0.977 95 Q CA 0.634 56.302 55.803 -0.225 0.000 0.850 95 Q CB 0.025 28.739 28.738 -0.041 0.000 0.901 95 Q HN 0.430 nan 8.270 nan 0.000 0.429 99 R N 0.912 121.255 120.500 -0.260 0.000 2.115 99 R HA 0.116 4.456 4.340 0.000 0.000 0.230 99 R C 2.224 178.456 176.300 -0.113 0.000 1.111 99 R CA 1.272 57.224 56.100 -0.246 0.000 0.976 99 R CB -0.073 29.954 30.300 -0.454 0.000 0.870 99 R HN 0.206 nan 8.270 nan 0.000 0.445 100 A N 0.898 123.674 122.820 -0.072 0.000 1.898 100 A HA -0.128 4.192 4.320 0.000 0.000 0.216 100 A C 1.912 179.512 177.584 0.026 0.000 1.181 100 A CA 1.064 53.099 52.037 -0.004 0.000 0.620 100 A CB -0.277 18.727 19.000 0.006 0.000 0.819 100 A HN 0.088 nan 8.150 nan 0.000 0.442 101 L N -0.277 120.961 121.223 0.025 0.000 2.056 101 L HA -0.142 4.198 4.340 0.000 0.000 0.207 101 L C 2.578 179.458 176.870 0.017 0.000 1.078 101 L CA 2.131 57.003 54.840 0.053 0.000 0.749 101 L CB -1.200 40.908 42.059 0.081 0.000 0.901 101 L HN 0.617 nan 8.230 nan 0.000 0.433 102 Q N -1.021 118.767 119.800 -0.020 0.000 2.124 102 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 102 Q C 2.087 178.059 176.000 -0.047 0.000 0.977 102 Q CA 1.682 57.461 55.803 -0.040 0.000 0.850 102 Q CB 0.094 28.788 28.738 -0.073 0.000 0.901 102 Q HN 0.509 nan 8.270 nan 0.000 0.429 103 A N 0.286 123.080 122.820 -0.044 0.000 1.930 103 A HA 0.049 4.369 4.320 0.000 0.000 0.215 103 A C 2.215 179.745 177.584 -0.089 0.000 1.176 103 A CA 1.163 53.155 52.037 -0.076 0.000 0.632 103 A CB -0.677 18.297 19.000 -0.044 0.000 0.819 103 A HN 0.498 nan 8.150 nan 0.000 0.445 104 A N -0.041 122.801 122.820 0.036 0.000 1.933 104 A HA -0.201 4.119 4.320 0.000 0.000 0.218 104 A C 2.023 179.663 177.584 0.093 0.000 1.175 104 A CA 1.833 53.973 52.037 0.171 0.000 0.628 104 A CB -0.504 18.617 19.000 0.203 0.000 0.814 104 A HN 0.671 nan 8.150 nan 0.000 0.444 105 E N 0.171 120.384 120.200 0.023 0.000 2.106 105 E HA -0.231 4.119 4.350 0.000 0.000 0.192 105 E C 2.183 178.748 176.600 -0.059 0.000 0.984 105 E CA 1.211 57.612 56.400 0.002 0.000 0.806 105 E CB -0.110 29.588 29.700 -0.004 0.000 0.750 105 E HN 0.769 nan 8.360 nan 0.000 0.458 106 R N -0.013 120.417 120.500 -0.116 0.000 2.119 106 R HA -0.018 4.322 4.340 0.000 0.000 0.222 106 R C 2.264 178.394 176.300 -0.284 0.000 1.088 106 R CA 0.957 56.962 56.100 -0.159 0.000 0.984 106 R CB -0.347 29.867 30.300 -0.142 0.000 0.884 106 R HN 0.190 nan 8.270 nan 0.000 0.447 107 L N -0.891 120.032 121.223 -0.500 0.000 2.202 107 L HA 0.128 4.468 4.340 0.000 0.000 0.205 107 L C 0.809 177.072 176.870 -1.012 0.000 1.083 107 L CA 0.353 54.583 54.840 -1.017 0.000 0.790 107 L CB 0.079 40.952 42.059 -1.976 0.000 0.942 107 L HN 0.279 nan 8.230 nan 0.000 0.452 108 W N 0.633 121.909 121.300 -0.039 0.000 1.290 108 W HA 0.300 4.960 4.660 0.000 0.000 0.304 108 W C -0.560 175.950 176.519 -0.015 0.000 0.858 108 W CA -1.536 55.798 57.345 -0.018 0.000 1.894 108 W CB 0.119 29.571 29.460 -0.012 0.000 1.934 108 W HN -0.143 nan 8.180 nan 0.000 0.472 109 L N 3.721 124.996 121.223 0.088 0.000 2.693 109 L HA -0.144 4.196 4.340 0.000 0.000 0.292 109 L C 1.022 177.935 176.870 0.072 0.000 1.243 109 L CA 1.655 56.529 54.840 0.056 0.000 0.903 109 L CB 0.431 42.500 42.059 0.018 0.000 1.160 109 L HN 0.350 nan 8.230 nan 0.000 0.496 110 D N 1.679 122.111 120.400 0.052 0.000 3.079 110 D HA -0.175 4.465 4.640 0.000 0.000 0.214 110 D C -0.028 176.301 176.300 0.048 0.000 1.145 110 D CA 1.453 55.477 54.000 0.039 0.000 0.958 110 D CB -1.551 39.267 40.800 0.030 0.000 1.117 110 D HN 0.746 nan 8.370 nan 0.000 0.416 111 T N 1.810 116.411 114.554 0.079 0.000 2.837 111 T HA 0.473 4.823 4.350 0.000 0.000 0.285 111 T C -1.994 172.733 174.700 0.045 0.000 0.984 111 T CA -1.087 61.055 62.100 0.069 0.000 1.049 111 T CB 2.263 71.195 68.868 0.108 0.000 0.947 111 T HN -0.056 nan 8.240 nan 0.000 0.472 112 P HA 0.300 nan 4.420 nan 0.000 0.272 112 P C -0.952 176.365 177.300 0.029 0.000 1.230 112 P CA -0.376 62.726 63.100 0.004 0.000 0.788 112 P CB 0.650 32.352 31.700 0.003 0.000 0.949 113 V N 2.517 122.443 119.914 0.021 0.000 2.581 113 V HA 0.398 4.518 4.120 0.000 0.000 0.303 113 V C -0.543 175.711 176.094 0.268 0.000 1.041 113 V CA -0.501 61.868 62.300 0.115 0.000 0.907 113 V CB 1.412 33.312 31.823 0.129 0.000 0.994 113 V HN 0.576 nan 8.190 nan 0.000 0.442 114 Y N 5.759 126.154 120.300 0.158 0.000 2.512 114 Y HA 0.833 5.383 4.550 0.000 0.000 0.348 114 Y C -1.252 174.687 175.900 0.067 0.000 0.990 114 Y CA -1.175 57.025 58.100 0.167 0.000 1.033 114 Y CB 1.909 40.403 38.460 0.055 0.000 1.259 114 Y HN 0.611 nan 8.280 nan 0.000 0.461 115 L N 1.843 122.567 121.223 -0.832 0.000 2.518 115 L HA 0.684 5.024 4.340 0.000 0.000 0.257 115 L C -1.043 175.252 176.870 -0.958 0.000 0.980 115 L CA -1.087 53.313 54.840 -0.733 0.000 0.837 115 L CB 1.580 43.247 42.059 -0.652 0.000 1.410 115 L HN 0.483 nan 8.230 nan 0.000 0.410 116 S N 0.832 116.234 115.700 -0.496 0.000 2.452 116 S HA 0.889 5.359 4.470 0.000 0.000 0.284 116 S C -0.177 174.281 174.600 -0.236 0.000 1.171 116 S CA 0.213 58.275 58.200 -0.230 0.000 1.064 116 S CB 0.260 63.474 63.200 0.024 0.000 0.967 116 S HN 1.250 nan 8.310 nan 0.000 0.484 117 A N 4.670 127.327 122.820 -0.271 0.000 2.340 117 A HA 0.563 4.883 4.320 0.000 0.000 0.331 117 A C -0.280 177.141 177.584 -0.271 0.000 1.140 117 A CA -0.807 51.035 52.037 -0.324 0.000 0.801 117 A CB 0.748 19.422 19.000 -0.543 0.000 1.234 117 A HN 0.865 nan 8.150 nan 0.000 0.469 118 Q N 1.028 120.583 119.800 -0.409 0.000 2.274 118 Q HA 0.225 4.565 4.340 0.000 0.000 0.280 118 Q C 1.295 177.034 176.000 -0.435 0.000 1.047 118 Q CA 0.338 55.710 55.803 -0.719 0.000 0.907 118 Q CB 0.847 29.218 28.738 -0.610 0.000 1.171 118 Q HN 0.893 nan 8.270 nan 0.000 0.381 119 A N 3.145 125.772 122.820 -0.322 0.000 2.139 119 A HA -0.242 4.078 4.320 0.000 0.000 0.221 119 A C 1.427 178.974 177.584 -0.062 0.000 1.159 119 A CA 2.029 53.975 52.037 -0.152 0.000 0.662 119 A CB -0.709 18.226 19.000 -0.108 0.000 0.796 119 A HN 0.966 nan 8.150 nan 0.000 0.463 120 H N -2.086 116.923 119.070 -0.102 0.000 2.547 120 H HA 0.315 4.871 4.556 0.000 0.000 0.272 120 H C 0.808 176.120 175.328 -0.027 0.000 0.971 120 H CA 0.654 56.667 56.048 -0.059 0.000 1.245 120 H CB -0.293 29.427 29.762 -0.071 0.000 1.440 120 H HN 0.372 nan 8.280 nan 0.000 0.540 121 L N -0.186 120.783 121.223 -0.423 0.000 2.848 121 L HA 0.323 4.663 4.340 0.000 0.000 0.240 121 L C 1.781 178.664 176.870 0.021 0.000 1.232 121 L CA 0.021 54.728 54.840 -0.221 0.000 1.031 121 L CB -0.063 41.757 42.059 -0.399 0.000 1.338 121 L HN 0.225 nan 8.230 nan 0.000 0.509 122 Q N 1.462 121.291 119.800 0.049 0.000 2.135 122 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 122 Q C 2.239 178.339 176.000 0.166 0.000 0.981 122 Q CA 2.303 58.185 55.803 0.133 0.000 0.856 122 Q CB 0.125 28.901 28.738 0.063 0.000 0.902 122 Q HN 0.721 nan 8.270 nan 0.000 0.425 123 A N -0.238 122.649 122.820 0.110 0.000 1.898 123 A HA -0.203 4.117 4.320 0.000 0.000 0.216 123 A C 1.854 179.502 177.584 0.107 0.000 1.181 123 A CA 1.281 53.377 52.037 0.098 0.000 0.620 123 A CB -1.041 17.998 19.000 0.065 0.000 0.819 123 A HN 0.702 nan 8.150 nan 0.000 0.442 124 Y N -0.683 119.580 120.300 -0.062 0.000 2.193 124 Y HA -0.294 4.256 4.550 0.000 0.000 0.285 124 Y C 1.898 177.753 175.900 -0.075 0.000 1.166 124 Y CA 2.061 60.079 58.100 -0.135 0.000 1.181 124 Y CB -0.396 37.866 38.460 -0.330 0.000 0.976 124 Y HN 0.384 nan 8.280 nan 0.000 0.520 125 Y N -0.396 120.045 120.300 0.235 0.000 2.475 125 Y HA 0.115 4.665 4.550 0.000 0.000 0.289 125 Y C 2.580 178.652 175.900 0.287 0.000 1.121 125 Y CA 0.725 58.938 58.100 0.188 0.000 1.257 125 Y CB -0.854 37.604 38.460 -0.002 0.000 1.026 125 Y HN 0.177 nan 8.280 nan 0.000 0.555 126 G N 0.168 109.143 108.800 0.291 0.000 2.418 126 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 126 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 126 G C 1.674 176.649 174.900 0.124 0.000 1.158 126 G CA 0.757 45.980 45.100 0.206 0.000 0.771 126 G HN 0.220 nan 8.290 nan 0.000 0.545 127 R N -0.364 120.139 120.500 0.004 0.000 2.174 127 R HA -0.139 4.201 4.340 0.000 0.000 0.253 127 R C 1.726 177.841 176.300 -0.310 0.000 1.165 127 R CA 1.363 57.322 56.100 -0.235 0.000 0.984 127 R CB -0.654 29.341 30.300 -0.508 0.000 0.873 127 R HN 0.604 nan 8.270 nan 0.000 0.456 128 Y N -1.500 118.844 120.300 0.074 0.000 2.468 128 Y HA 0.289 4.839 4.550 0.000 0.000 0.268 128 Y C 1.399 177.346 175.900 0.079 0.000 1.177 128 Y CA 0.209 58.391 58.100 0.136 0.000 1.265 128 Y CB 0.702 39.335 38.460 0.287 0.000 1.103 128 Y HN 0.211 nan 8.280 nan 0.000 0.522 129 G N -0.511 108.381 108.800 0.153 0.000 2.141 129 G HA2 -0.275 3.685 3.960 0.000 0.000 0.231 129 G HA3 -0.275 3.685 3.960 0.000 0.000 0.231 129 G C -0.133 174.734 174.900 -0.054 0.000 0.984 129 G CA -0.622 44.480 45.100 0.004 0.000 0.660 129 G HN 0.201 nan 8.290 nan 0.000 0.525 130 F N 0.155 120.174 119.950 0.114 0.000 2.399 130 F HA 0.602 5.129 4.527 0.000 0.000 0.342 130 F C 0.774 176.615 175.800 0.069 0.000 1.106 130 F CA -0.449 57.602 58.000 0.086 0.000 1.196 130 F CB 1.724 40.780 39.000 0.094 0.000 1.163 130 F HN -0.011 nan 8.300 nan 0.000 0.547 131 V N 2.488 122.531 119.914 0.214 0.000 2.735 131 V HA 0.631 4.751 4.120 0.000 0.000 0.310 131 V C -0.232 175.947 176.094 0.141 0.000 1.061 131 V CA -1.382 61.004 62.300 0.143 0.000 0.913 131 V CB 1.752 33.625 31.823 0.084 0.000 1.005 131 V HN 0.906 nan 8.190 nan 0.000 0.428 132 A N 3.018 125.905 122.820 0.112 0.000 2.488 132 A HA 0.483 4.803 4.320 0.000 0.000 0.249 132 A C 0.570 178.220 177.584 0.110 0.000 1.083 132 A CA 0.474 52.571 52.037 0.100 0.000 0.768 132 A CB 0.392 19.438 19.000 0.078 0.000 1.017 132 A HN 1.705 nan 8.150 nan 0.000 0.496 133 V N 0.267 120.265 119.914 0.141 0.000 3.252 133 V HA 0.385 4.505 4.120 0.000 0.000 0.320 133 V C 0.313 176.494 176.094 0.145 0.000 1.459 133 V CA 0.617 63.001 62.300 0.141 0.000 1.095 133 V CB -1.070 30.855 31.823 0.170 0.000 0.997 133 V HN 1.198 nan 8.190 nan 0.000 0.469 134 T N -2.953 111.697 114.554 0.160 0.000 2.841 134 T HA 0.683 5.033 4.350 0.000 0.000 0.296 134 T C -0.644 174.150 174.700 0.157 0.000 1.166 134 T CA -0.342 61.861 62.100 0.171 0.000 1.007 134 T CB 2.760 71.787 68.868 0.265 0.000 1.253 134 T HN 0.268 nan 8.240 nan 0.000 0.511 135 E N 0.190 120.482 120.200 0.154 0.000 2.369 135 E HA 0.485 4.835 4.350 0.000 0.000 0.255 135 E C -0.447 176.259 176.600 0.177 0.000 1.172 135 E CA -0.510 55.967 56.400 0.129 0.000 0.932 135 E CB 0.646 30.410 29.700 0.108 0.000 1.040 135 E HN 0.601 nan 8.360 nan 0.000 0.454 136 V N 3.046 123.025 119.914 0.107 0.000 2.686 136 V HA 0.230 4.350 4.120 0.000 0.000 0.295 136 V C -0.435 175.741 176.094 0.136 0.000 1.055 136 V CA 0.259 62.586 62.300 0.045 0.000 1.050 136 V CB -0.158 31.664 31.823 -0.003 0.000 0.984 136 V HN 0.648 nan 8.190 nan 0.000 0.482 137 Y N 2.792 123.129 120.300 0.062 0.000 2.644 137 Y HA 0.829 5.379 4.550 0.000 0.000 0.338 137 Y C -1.227 174.716 175.900 0.072 0.000 1.119 137 Y CA -1.750 56.381 58.100 0.051 0.000 1.060 137 Y CB 1.123 39.604 38.460 0.035 0.000 1.294 137 Y HN 0.358 nan 8.280 nan 0.000 0.472 138 L N 1.673 123.036 121.223 0.233 0.000 2.360 138 L HA 0.526 4.866 4.340 0.000 0.000 0.271 138 L C -0.695 176.266 176.870 0.152 0.000 1.057 138 L CA -0.588 54.340 54.840 0.146 0.000 0.803 138 L CB 1.562 43.679 42.059 0.096 0.000 1.207 138 L HN 0.856 nan 8.230 nan 0.000 0.445 139 E N 1.729 121.978 120.200 0.081 0.000 2.343 139 E HA 0.152 4.503 4.350 0.000 0.000 0.260 139 E C -1.240 175.348 176.600 -0.020 0.000 0.908 139 E CA -0.343 56.025 56.400 -0.053 0.000 0.814 139 E CB 0.865 30.327 29.700 -0.397 0.000 1.302 139 E HN 0.610 nan 8.360 nan 0.000 0.408 140 D N 3.765 124.148 120.400 -0.029 0.000 2.735 140 D HA -0.203 4.437 4.640 0.000 0.000 0.235 140 D C -0.437 175.869 176.300 0.011 0.000 1.175 140 D CA 1.378 55.366 54.000 -0.021 0.000 0.683 140 D CB -0.810 39.951 40.800 -0.065 0.000 1.008 140 D HN 0.666 nan 8.370 nan 0.000 0.416 141 D N -1.199 119.215 120.400 0.024 0.000 3.018 141 D HA -0.257 4.383 4.640 0.000 0.000 0.224 141 D C 0.362 176.684 176.300 0.036 0.000 1.185 141 D CA 1.337 55.354 54.000 0.028 0.000 0.858 141 D CB -1.183 39.626 40.800 0.015 0.000 1.112 141 D HN 0.703 nan 8.370 nan 0.000 0.415 142 I N 0.497 121.110 120.570 0.073 0.000 2.382 142 I HA 0.292 4.462 4.170 0.000 0.000 0.286 142 I C -2.326 173.869 176.117 0.131 0.000 1.002 142 I CA -2.208 59.140 61.300 0.079 0.000 1.135 142 I CB 1.817 39.876 38.000 0.097 0.000 1.288 142 I HN -0.336 nan 8.210 nan 0.000 0.448 143 P HA 0.161 nan 4.420 nan 0.000 0.267 143 P C -1.309 175.890 177.300 -0.169 0.000 1.205 143 P CA 0.407 63.496 63.100 -0.019 0.000 0.765 143 P CB 0.614 32.294 31.700 -0.033 0.000 0.828 144 H N 1.458 120.284 119.070 -0.408 0.000 2.869 144 H HA 0.758 5.314 4.556 0.000 0.000 0.342 144 H C -0.391 174.456 175.328 -0.802 0.000 1.250 144 H CA -0.800 54.900 56.048 -0.580 0.000 1.217 144 H CB 1.931 31.280 29.762 -0.687 0.000 1.917 144 H HN 0.330 nan 8.280 nan 0.000 0.586 145 I N 0.140 120.442 120.570 -0.447 0.000 2.743 145 I HA 0.488 4.658 4.170 0.000 0.000 0.292 145 I C -0.160 175.961 176.117 0.006 0.000 1.343 145 I CA -0.464 60.713 61.300 -0.204 0.000 1.038 145 I CB 1.657 39.601 38.000 -0.093 0.000 1.311 145 I HN 0.749 nan 8.210 nan 0.000 0.426 149 R N 2.233 122.524 120.500 -0.348 0.000 2.337 149 R HA 0.691 5.031 4.340 0.000 0.000 0.319 149 R C -0.515 175.633 176.300 -0.253 0.000 0.954 149 R CA -0.216 55.533 56.100 -0.586 0.000 0.840 149 R CB 1.655 31.167 30.300 -1.314 0.000 1.164 149 R HN 0.833 nan 8.270 nan 0.000 0.472 150 A N 0.000 122.732 122.820 -0.147 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 150 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486