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 1mg9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLNQELELSL NMAFARAREH RHEFMTVEHL LLALLSNPSA REALEACSVD DATA SEQUENCE LVALRQELEA FIEQTTPVLP ASXXXRDTQP TLSFQRVLQR AVFHVQSSGR DATA SEQUENCE NEVTGANVLV AIFSEQESQA AYLLRKHEVS RLDVVNFISH GTRKDE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 L N 2.692 123.936 121.223 0.035 0.000 3.040 2 L HA -0.181 4.159 4.340 -0.000 0.000 0.594 2 L C -0.300 176.592 176.870 0.037 0.000 1.002 2 L CA 1.025 55.889 54.840 0.040 0.000 1.305 2 L CB -2.474 39.615 42.059 0.050 0.000 1.539 2 L HN 0.999 nan 8.230 nan 0.000 0.746 3 N N 1.571 120.291 118.700 0.033 0.000 2.381 3 N HA 0.113 4.853 4.740 -0.000 0.000 0.241 3 N C 0.847 176.378 175.510 0.036 0.000 1.279 3 N CA -0.218 52.850 53.050 0.030 0.000 0.896 3 N CB 0.486 38.989 38.487 0.028 0.000 1.118 3 N HN 0.434 nan 8.380 nan 0.000 0.438 4 Q N 0.099 119.918 119.800 0.033 0.000 2.197 4 Q HA -0.192 4.148 4.340 -0.000 0.000 0.207 4 Q C 1.433 177.457 176.000 0.040 0.000 0.984 4 Q CA 1.619 57.443 55.803 0.036 0.000 0.869 4 Q CB -0.335 28.421 28.738 0.030 0.000 0.906 4 Q HN 0.849 nan 8.270 nan 0.000 0.426 5 E N -0.523 119.700 120.200 0.038 0.000 2.110 5 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 5 E C 1.687 178.316 176.600 0.049 0.000 0.988 5 E CA 0.692 57.117 56.400 0.041 0.000 0.804 5 E CB -0.134 29.588 29.700 0.038 0.000 0.745 5 E HN 0.333 nan 8.360 nan 0.000 0.458 6 L N 0.651 121.903 121.223 0.049 0.000 2.056 6 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 6 L C 2.101 179.014 176.870 0.071 0.000 1.078 6 L CA 1.220 56.093 54.840 0.056 0.000 0.749 6 L CB -0.226 41.863 42.059 0.050 0.000 0.901 6 L HN 0.204 nan 8.230 nan 0.000 0.433 7 E N -0.007 120.234 120.200 0.069 0.000 2.070 7 E HA -0.275 4.075 4.350 -0.000 0.000 0.197 7 E C 2.167 178.820 176.600 0.089 0.000 1.004 7 E CA 1.245 57.694 56.400 0.081 0.000 0.805 7 E CB -0.392 29.349 29.700 0.067 0.000 0.744 7 E HN 0.339 nan 8.360 nan 0.000 0.451 8 L N 1.163 122.430 121.223 0.073 0.000 2.012 8 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 8 L C 2.487 179.411 176.870 0.089 0.000 1.073 8 L CA 1.610 56.493 54.840 0.072 0.000 0.748 8 L CB -1.015 41.078 42.059 0.057 0.000 0.891 8 L HN -0.017 nan 8.230 nan 0.000 0.431 9 S N -0.622 115.131 115.700 0.088 0.000 2.356 9 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 9 S C 2.009 176.691 174.600 0.138 0.000 1.032 9 S CA 1.243 59.503 58.200 0.100 0.000 1.005 9 S CB -0.462 62.789 63.200 0.084 0.000 0.867 9 S HN 0.329 nan 8.310 nan 0.000 0.449 10 L N 1.734 123.046 121.223 0.149 0.000 2.079 10 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 10 L C 2.248 179.257 176.870 0.231 0.000 1.081 10 L CA 0.988 55.950 54.840 0.204 0.000 0.752 10 L CB -0.697 41.482 42.059 0.200 0.000 0.896 10 L HN 0.309 nan 8.230 nan 0.000 0.433 11 N N -0.232 118.583 118.700 0.192 0.000 2.216 11 N HA -0.176 4.564 4.740 -0.000 0.000 0.183 11 N C 1.857 177.477 175.510 0.183 0.000 1.017 11 N CA 1.212 54.377 53.050 0.192 0.000 0.861 11 N CB -0.132 38.426 38.487 0.118 0.000 0.986 11 N HN 0.350 nan 8.380 nan 0.000 0.428 12 M N 0.756 120.449 119.600 0.154 0.000 2.086 12 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 12 M C 1.961 178.373 176.300 0.187 0.000 1.067 12 M CA 1.453 56.839 55.300 0.143 0.000 1.116 12 M CB -0.014 32.656 32.600 0.118 0.000 1.348 12 M HN 0.126 nan 8.290 nan 0.000 0.407 13 A N -0.129 122.817 122.820 0.210 0.000 1.902 13 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 13 A C 2.062 179.798 177.584 0.254 0.000 1.181 13 A CA 1.455 53.637 52.037 0.241 0.000 0.623 13 A CB -1.321 17.826 19.000 0.245 0.000 0.818 13 A HN 0.682 nan 8.150 nan 0.000 0.443 14 F N 0.248 120.228 119.950 0.049 0.000 2.171 14 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 14 F C 2.627 178.434 175.800 0.011 0.000 1.090 14 F CA 0.682 58.670 58.000 -0.021 0.000 1.293 14 F CB 0.065 39.049 39.000 -0.026 0.000 1.013 14 F HN 0.332 nan 8.300 nan 0.000 0.486 15 A N 0.225 123.185 122.820 0.233 0.000 1.929 15 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 15 A C 1.924 179.604 177.584 0.160 0.000 1.176 15 A CA 1.410 53.514 52.037 0.112 0.000 0.628 15 A CB -0.627 18.415 19.000 0.070 0.000 0.816 15 A HN 0.379 nan 8.150 nan 0.000 0.444 16 R N 0.506 121.142 120.500 0.228 0.000 2.096 16 R HA -0.112 4.228 4.340 -0.000 0.000 0.240 16 R C 2.088 178.630 176.300 0.404 0.000 1.139 16 R CA 2.239 58.524 56.100 0.307 0.000 0.952 16 R CB -0.810 29.693 30.300 0.338 0.000 0.854 16 R HN 0.364 nan 8.270 nan 0.000 0.436 17 A N 0.613 123.652 122.820 0.364 0.000 1.855 17 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 17 A C 2.255 179.975 177.584 0.227 0.000 1.191 17 A CA 1.615 53.861 52.037 0.348 0.000 0.613 17 A CB -0.517 18.491 19.000 0.015 0.000 0.829 17 A HN 0.413 nan 8.150 nan 0.000 0.442 18 R N -0.589 120.004 120.500 0.155 0.000 2.091 18 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 18 R C 2.265 178.567 176.300 0.004 0.000 1.136 18 R CA 1.506 57.636 56.100 0.050 0.000 0.959 18 R CB -0.369 29.917 30.300 -0.023 0.000 0.856 18 R HN 0.814 nan 8.270 nan 0.000 0.437 19 E N 0.200 120.409 120.200 0.015 0.000 2.209 19 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 19 E C 0.852 177.322 176.600 -0.217 0.000 0.993 19 E CA 1.119 57.468 56.400 -0.085 0.000 0.819 19 E CB 0.111 29.770 29.700 -0.069 0.000 0.745 19 E HN 0.506 nan 8.360 nan 0.000 0.477 20 H N -0.356 118.622 119.070 -0.153 0.000 2.542 20 H HA 0.266 4.822 4.556 -0.000 0.000 0.283 20 H C 0.035 175.161 175.328 -0.337 0.000 1.059 20 H CA -0.011 55.846 56.048 -0.318 0.000 1.162 20 H CB 0.402 29.770 29.762 -0.656 0.000 1.539 20 H HN 0.103 nan 8.280 nan 0.000 0.543 21 R N 1.402 121.847 120.500 -0.091 0.000 3.516 21 R HA -0.156 4.184 4.340 -0.000 0.000 0.271 21 R C -0.627 175.662 176.300 -0.019 0.000 1.098 21 R CA 0.200 56.267 56.100 -0.054 0.000 0.732 21 R CB -1.698 28.569 30.300 -0.054 0.000 1.152 21 R HN 0.400 nan 8.270 nan 0.000 0.455 22 H N 0.629 119.740 119.070 0.067 0.000 2.815 22 H HA -0.014 4.542 4.556 -0.000 0.000 0.350 22 H C 1.362 176.640 175.328 -0.084 0.000 1.080 22 H CA 0.335 56.404 56.048 0.035 0.000 1.433 22 H CB 1.014 30.835 29.762 0.098 0.000 1.432 22 H HN 0.304 nan 8.280 nan 0.000 0.592 23 E N 2.702 122.879 120.200 -0.039 0.000 2.150 23 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 23 E C -0.513 175.667 176.600 -0.699 0.000 0.985 23 E CA 0.807 56.938 56.400 -0.449 0.000 0.814 23 E CB 0.331 29.632 29.700 -0.665 0.000 0.752 23 E HN 0.340 nan 8.360 nan 0.000 0.466 24 F N 0.029 119.976 119.950 -0.005 0.000 2.565 24 F HA 0.342 4.869 4.527 -0.000 0.000 0.313 24 F C -0.036 175.601 175.800 -0.272 0.000 1.091 24 F CA -1.136 56.802 58.000 -0.104 0.000 0.915 24 F CB 1.617 40.572 39.000 -0.075 0.000 1.208 24 F HN -0.172 nan 8.300 nan 0.000 0.453 25 M N 4.106 123.570 119.600 -0.225 0.000 2.063 25 M HA 0.373 4.853 4.480 -0.000 0.000 0.348 25 M C -0.302 175.804 176.300 -0.322 0.000 1.180 25 M CA -0.156 54.778 55.300 -0.610 0.000 1.059 25 M CB 0.698 32.839 32.600 -0.764 0.000 1.544 25 M HN 0.852 nan 8.290 nan 0.000 0.447 26 T N 1.010 115.562 114.554 -0.003 0.000 2.884 26 T HA 0.353 4.703 4.350 -0.000 0.000 0.277 26 T C 0.996 175.921 174.700 0.376 0.000 0.976 26 T CA -0.969 61.284 62.100 0.254 0.000 0.956 26 T CB 1.186 70.245 68.868 0.320 0.000 1.113 26 T HN 0.475 nan 8.240 nan 0.000 0.554 27 V N 1.172 121.251 119.914 0.275 0.000 2.490 27 V HA -0.087 4.033 4.120 -0.000 0.000 0.250 27 V C 2.645 178.819 176.094 0.133 0.000 1.061 27 V CA 1.962 64.368 62.300 0.178 0.000 1.064 27 V CB -1.126 30.724 31.823 0.045 0.000 0.670 27 V HN 0.837 nan 8.190 nan 0.000 0.461 28 E N -0.906 119.377 120.200 0.138 0.000 2.106 28 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 28 E C 2.180 178.825 176.600 0.075 0.000 0.984 28 E CA 1.003 57.441 56.400 0.063 0.000 0.806 28 E CB -0.354 29.394 29.700 0.080 0.000 0.750 28 E HN 0.659 nan 8.360 nan 0.000 0.458 29 H N 0.081 119.212 119.070 0.101 0.000 2.353 29 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 29 H C 2.269 177.672 175.328 0.125 0.000 1.090 29 H CA 1.210 57.321 56.048 0.106 0.000 1.327 29 H CB -0.232 29.591 29.762 0.102 0.000 1.383 29 H HN 0.150 nan 8.280 nan 0.000 0.508 30 L N 0.590 121.999 121.223 0.310 0.000 1.989 30 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 30 L C 2.611 179.542 176.870 0.102 0.000 1.071 30 L CA 1.221 56.196 54.840 0.225 0.000 0.749 30 L CB -0.329 41.823 42.059 0.155 0.000 0.890 30 L HN 0.181 nan 8.230 nan 0.000 0.431 31 L N -0.156 121.096 121.223 0.049 0.000 2.042 31 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 31 L C 2.349 179.225 176.870 0.010 0.000 1.076 31 L CA 1.640 56.479 54.840 -0.002 0.000 0.749 31 L CB -0.573 41.457 42.059 -0.049 0.000 0.893 31 L HN 0.254 nan 8.230 nan 0.000 0.432 32 L N -0.964 120.274 121.223 0.025 0.000 2.042 32 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 32 L C 2.442 179.340 176.870 0.045 0.000 1.076 32 L CA 1.551 56.405 54.840 0.023 0.000 0.749 32 L CB -0.414 41.656 42.059 0.019 0.000 0.893 32 L HN 0.401 nan 8.230 nan 0.000 0.432 33 A N -0.450 122.417 122.820 0.078 0.000 1.969 33 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 33 A C 2.111 179.733 177.584 0.063 0.000 1.169 33 A CA 1.146 53.236 52.037 0.088 0.000 0.635 33 A CB -0.591 18.486 19.000 0.129 0.000 0.810 33 A HN 0.496 nan 8.150 nan 0.000 0.445 34 L N -0.350 120.901 121.223 0.048 0.000 2.291 34 L HA -0.084 4.256 4.340 -0.000 0.000 0.214 34 L C 2.143 179.023 176.870 0.017 0.000 1.120 34 L CA 0.385 55.243 54.840 0.031 0.000 0.799 34 L CB -0.351 41.717 42.059 0.015 0.000 0.925 34 L HN 0.397 nan 8.230 nan 0.000 0.446 35 L N -1.208 120.021 121.223 0.010 0.000 2.191 35 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 35 L C 2.054 178.926 176.870 0.004 0.000 1.103 35 L CA 0.912 55.748 54.840 -0.005 0.000 0.769 35 L CB -0.368 41.683 42.059 -0.013 0.000 0.908 35 L HN 0.176 nan 8.230 nan 0.000 0.438 36 S N -1.127 114.585 115.700 0.020 0.000 2.556 36 S HA 0.023 4.493 4.470 -0.000 0.000 0.216 36 S C 0.570 175.187 174.600 0.029 0.000 0.970 36 S CA -0.243 57.971 58.200 0.024 0.000 0.912 36 S CB -0.328 62.892 63.200 0.034 0.000 0.790 36 S HN 0.358 nan 8.310 nan 0.000 0.504 37 N N 2.794 121.512 118.700 0.030 0.000 2.408 37 N HA 0.192 4.932 4.740 -0.000 0.000 0.257 37 N C -1.264 174.265 175.510 0.032 0.000 1.064 37 N CA -1.941 51.130 53.050 0.035 0.000 0.952 37 N CB 1.166 39.676 38.487 0.038 0.000 1.093 37 N HN -0.086 nan 8.380 nan 0.000 0.490 38 P HA -0.264 nan 4.420 nan 0.000 0.215 38 P C 1.202 178.532 177.300 0.050 0.000 1.163 38 P CA 1.278 64.400 63.100 0.037 0.000 0.894 38 P CB 0.099 31.821 31.700 0.037 0.000 0.791 39 S N -0.423 115.311 115.700 0.056 0.000 2.374 39 S HA -0.176 4.293 4.470 -0.000 0.000 0.227 39 S C 2.121 176.770 174.600 0.082 0.000 1.037 39 S CA 1.751 59.996 58.200 0.076 0.000 1.024 39 S CB -0.989 62.248 63.200 0.062 0.000 0.861 39 S HN 0.211 nan 8.310 nan 0.000 0.456 40 A N 1.275 124.127 122.820 0.054 0.000 1.898 40 A HA 0.080 4.400 4.320 -0.000 0.000 0.214 40 A C 2.170 179.762 177.584 0.014 0.000 1.183 40 A CA 1.312 53.373 52.037 0.041 0.000 0.622 40 A CB -0.651 18.366 19.000 0.029 0.000 0.824 40 A HN 0.605 nan 8.150 nan 0.000 0.444 41 R N 0.028 120.532 120.500 0.007 0.000 2.073 41 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 41 R C 2.194 178.467 176.300 -0.046 0.000 1.134 41 R CA 1.820 57.908 56.100 -0.020 0.000 0.952 41 R CB -0.325 29.970 30.300 -0.009 0.000 0.850 41 R HN 0.705 nan 8.270 nan 0.000 0.433 42 E N -0.071 120.120 120.200 -0.015 0.000 2.058 42 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 42 E C 1.749 178.201 176.600 -0.246 0.000 0.997 42 E CA 1.434 57.809 56.400 -0.041 0.000 0.801 42 E CB -0.162 29.603 29.700 0.108 0.000 0.746 42 E HN 0.487 nan 8.360 nan 0.000 0.450 43 A N 1.031 123.761 122.820 -0.151 0.000 1.902 43 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 43 A C 2.242 179.635 177.584 -0.320 0.000 1.181 43 A CA 1.193 53.040 52.037 -0.315 0.000 0.623 43 A CB -0.586 18.453 19.000 0.066 0.000 0.818 43 A HN 0.323 nan 8.150 nan 0.000 0.443 44 L N -0.869 120.254 121.223 -0.166 0.000 2.056 44 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 44 L C 2.611 179.377 176.870 -0.172 0.000 1.078 44 L CA 1.512 56.272 54.840 -0.132 0.000 0.749 44 L CB -0.612 41.394 42.059 -0.089 0.000 0.901 44 L HN 0.463 nan 8.230 nan 0.000 0.433 45 E N 0.300 120.390 120.200 -0.182 0.000 2.110 45 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 45 E C 2.233 178.702 176.600 -0.218 0.000 0.988 45 E CA 1.166 57.468 56.400 -0.164 0.000 0.804 45 E CB -0.180 29.444 29.700 -0.127 0.000 0.745 45 E HN 0.491 nan 8.360 nan 0.000 0.458 46 A N 0.354 122.940 122.820 -0.391 0.000 2.070 46 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 46 A C 2.035 179.442 177.584 -0.295 0.000 1.159 46 A CA 0.806 52.553 52.037 -0.483 0.000 0.656 46 A CB -0.320 17.907 19.000 -1.287 0.000 0.800 46 A HN 0.333 nan 8.150 nan 0.000 0.453 47 C N -0.167 118.989 119.300 -0.239 0.000 2.754 47 C HA 0.360 4.820 4.460 -0.000 0.000 0.276 47 C C 1.044 175.985 174.990 -0.083 0.000 1.264 47 C CA 0.251 59.194 59.018 -0.125 0.000 1.700 47 C CB -1.631 26.057 27.740 -0.086 0.000 1.885 47 C HN 0.588 nan 8.230 nan 0.000 0.607 48 S N 0.556 116.198 115.700 -0.096 0.000 3.697 48 S HA -0.127 4.343 4.470 -0.000 0.000 0.388 48 S C -0.167 174.395 174.600 -0.063 0.000 0.941 48 S CA 0.625 58.784 58.200 -0.068 0.000 1.247 48 S CB -1.634 61.541 63.200 -0.043 0.000 0.904 48 S HN 0.972 nan 8.310 nan 0.000 0.518 49 V N -1.219 118.637 119.914 -0.096 0.000 2.483 49 V HA 0.706 4.825 4.120 -0.000 0.000 0.295 49 V C 0.148 176.139 176.094 -0.173 0.000 1.035 49 V CA -1.074 61.141 62.300 -0.142 0.000 0.896 49 V CB 2.010 33.721 31.823 -0.187 0.000 0.986 49 V HN 0.316 nan 8.190 nan 0.000 0.447 50 D N 3.731 124.008 120.400 -0.205 0.000 2.367 50 D HA 0.183 4.823 4.640 -0.000 0.000 0.255 50 D C 1.052 177.223 176.300 -0.215 0.000 1.300 50 D CA 0.198 54.106 54.000 -0.153 0.000 0.959 50 D CB 0.679 41.437 40.800 -0.070 0.000 1.064 50 D HN 0.691 nan 8.370 nan 0.000 0.509 51 L N 3.048 124.180 121.223 -0.151 0.000 2.362 51 L HA -0.129 4.211 4.340 -0.000 0.000 0.219 51 L C 2.236 179.054 176.870 -0.087 0.000 1.134 51 L CA 0.243 55.005 54.840 -0.130 0.000 0.807 51 L CB -0.081 41.925 42.059 -0.090 0.000 0.927 51 L HN 0.302 nan 8.230 nan 0.000 0.447 52 V N -0.031 119.845 119.914 -0.064 0.000 2.323 52 V HA -0.220 3.900 4.120 -0.000 0.000 0.244 52 V C 2.748 178.830 176.094 -0.020 0.000 1.041 52 V CA 1.757 64.038 62.300 -0.031 0.000 1.025 52 V CB -0.880 30.932 31.823 -0.018 0.000 0.656 52 V HN 0.457 nan 8.190 nan 0.000 0.451 53 A N -0.183 122.625 122.820 -0.020 0.000 1.841 53 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 53 A C 2.294 179.898 177.584 0.034 0.000 1.195 53 A CA 1.757 53.812 52.037 0.030 0.000 0.611 53 A CB -0.707 18.352 19.000 0.099 0.000 0.835 53 A HN 0.415 nan 8.150 nan 0.000 0.443 54 L N -0.539 120.655 121.223 -0.048 0.000 2.021 54 L HA -0.282 4.058 4.340 -0.000 0.000 0.215 54 L C 2.846 179.708 176.870 -0.013 0.000 1.074 54 L CA 2.422 57.237 54.840 -0.042 0.000 0.760 54 L CB -0.403 41.524 42.059 -0.219 0.000 0.889 54 L HN 0.576 nan 8.230 nan 0.000 0.433 55 R N -0.515 119.968 120.500 -0.028 0.000 2.096 55 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 55 R C 2.217 178.524 176.300 0.013 0.000 1.127 55 R CA 1.686 57.781 56.100 -0.008 0.000 0.968 55 R CB -0.106 30.188 30.300 -0.009 0.000 0.861 55 R HN 0.544 nan 8.270 nan 0.000 0.440 56 Q N 0.085 119.897 119.800 0.020 0.000 2.046 56 Q HA -0.184 4.156 4.340 -0.000 0.000 0.200 56 Q C 1.974 178.003 176.000 0.048 0.000 0.975 56 Q CA 1.947 57.770 55.803 0.032 0.000 0.836 56 Q CB -0.029 28.729 28.738 0.034 0.000 0.896 56 Q HN 0.510 nan 8.270 nan 0.000 0.428 57 E N 0.823 121.058 120.200 0.059 0.000 2.031 57 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 57 E C 2.083 178.736 176.600 0.089 0.000 0.994 57 E CA 1.048 57.495 56.400 0.078 0.000 0.800 57 E CB -0.152 29.595 29.700 0.079 0.000 0.752 57 E HN 0.243 nan 8.360 nan 0.000 0.447 58 L N 1.023 122.277 121.223 0.052 0.000 2.012 58 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 58 L C 2.403 179.309 176.870 0.060 0.000 1.073 58 L CA 1.406 56.275 54.840 0.048 0.000 0.748 58 L CB -0.404 41.654 42.059 -0.001 0.000 0.891 58 L HN 0.135 nan 8.230 nan 0.000 0.431 59 E N -0.004 120.213 120.200 0.028 0.000 2.110 59 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 59 E C 2.292 178.902 176.600 0.016 0.000 0.988 59 E CA 1.144 57.547 56.400 0.004 0.000 0.804 59 E CB -0.190 29.517 29.700 0.012 0.000 0.745 59 E HN 0.522 nan 8.360 nan 0.000 0.458 60 A N 0.769 123.621 122.820 0.053 0.000 1.930 60 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 60 A C 1.935 179.557 177.584 0.064 0.000 1.175 60 A CA 0.858 52.926 52.037 0.053 0.000 0.627 60 A CB -0.589 18.453 19.000 0.069 0.000 0.815 60 A HN 0.311 nan 8.150 nan 0.000 0.443 61 F N 0.570 120.499 119.950 -0.035 0.000 2.146 61 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 61 F C 1.934 177.688 175.800 -0.077 0.000 1.096 61 F CA 1.558 59.533 58.000 -0.041 0.000 1.275 61 F CB -0.168 38.815 39.000 -0.028 0.000 1.008 61 F HN 0.163 nan 8.300 nan 0.000 0.480 62 I N 0.246 120.809 120.570 -0.013 0.000 2.226 62 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 62 I C 2.523 178.502 176.117 -0.229 0.000 1.100 62 I CA 1.838 63.016 61.300 -0.203 0.000 1.374 62 I CB -0.626 37.181 38.000 -0.322 0.000 1.057 62 I HN 0.268 nan 8.210 nan 0.000 0.413 63 E N 0.859 120.983 120.200 -0.128 0.000 2.051 63 E HA -0.316 4.034 4.350 -0.000 0.000 0.192 63 E C 2.218 178.775 176.600 -0.073 0.000 0.991 63 E CA 1.474 57.841 56.400 -0.055 0.000 0.799 63 E CB -0.082 29.598 29.700 -0.033 0.000 0.748 63 E HN 0.496 nan 8.360 nan 0.000 0.449 64 Q N -0.203 119.514 119.800 -0.138 0.000 2.311 64 Q HA -0.077 4.263 4.340 -0.000 0.000 0.203 64 Q C 1.568 177.431 176.000 -0.229 0.000 0.954 64 Q CA 1.640 57.351 55.803 -0.154 0.000 0.885 64 Q CB 0.225 28.878 28.738 -0.143 0.000 0.963 64 Q HN 0.368 nan 8.270 nan 0.000 0.471 65 T N -3.948 110.377 114.554 -0.382 0.000 2.985 65 T HA 0.175 4.525 4.350 -0.000 0.000 0.254 65 T C 0.469 175.036 174.700 -0.222 0.000 1.021 65 T CA -0.173 61.690 62.100 -0.395 0.000 0.957 65 T CB 0.443 68.825 68.868 -0.810 0.000 1.047 65 T HN -0.075 nan 8.240 nan 0.000 0.511 66 T N 4.884 119.327 114.554 -0.186 0.000 2.729 66 T HA 0.450 4.800 4.350 -0.000 0.000 0.296 66 T C -2.630 172.108 174.700 0.064 0.000 0.928 66 T CA -0.953 61.098 62.100 -0.083 0.000 1.045 66 T CB 1.040 69.689 68.868 -0.365 0.000 0.902 66 T HN 0.161 nan 8.240 nan 0.000 0.500 67 P HA 0.196 nan 4.420 nan 0.000 0.268 67 P C -0.646 176.737 177.300 0.139 0.000 1.205 67 P CA -0.360 62.814 63.100 0.123 0.000 0.771 67 P CB 0.512 32.301 31.700 0.148 0.000 0.858 68 V N 4.372 124.348 119.914 0.103 0.000 2.539 68 V HA 0.232 4.351 4.120 -0.000 0.000 0.292 68 V C 0.536 176.638 176.094 0.013 0.000 1.045 68 V CA -0.700 61.649 62.300 0.081 0.000 0.945 68 V CB 1.178 33.038 31.823 0.061 0.000 0.993 68 V HN 0.372 nan 8.190 nan 0.000 0.464 69 L N 5.610 126.824 121.223 -0.014 0.000 2.426 69 L HA 0.312 4.652 4.340 -0.000 0.000 0.271 69 L C -2.124 174.730 176.870 -0.027 0.000 1.169 69 L CA -1.363 53.452 54.840 -0.041 0.000 0.836 69 L CB 0.484 42.508 42.059 -0.058 0.000 1.112 69 L HN 0.455 nan 8.230 nan 0.000 0.465 70 P HA 0.081 nan 4.420 nan 0.000 0.275 70 P C 0.165 177.452 177.300 -0.022 0.000 1.227 70 P CA -0.265 62.824 63.100 -0.019 0.000 0.781 70 P CB 1.083 32.773 31.700 -0.016 0.000 0.906 71 A N 2.102 124.911 122.820 -0.019 0.000 2.084 71 A HA -0.118 4.202 4.320 -0.000 0.000 0.221 71 A C 1.097 178.669 177.584 -0.020 0.000 1.161 71 A CA 1.681 53.706 52.037 -0.020 0.000 0.653 71 A CB -1.030 17.960 19.000 -0.017 0.000 0.802 71 A HN 0.652 nan 8.150 nan 0.000 0.457 77 D N 0.371 120.749 120.400 -0.037 0.000 2.478 77 D HA 0.542 5.182 4.640 -0.000 0.000 0.263 77 D C 0.216 176.498 176.300 -0.030 0.000 1.153 77 D CA 0.079 54.060 54.000 -0.032 0.000 1.038 77 D CB 1.646 42.433 40.800 -0.022 0.000 1.120 77 D HN 0.426 nan 8.370 nan 0.000 0.564 78 T N 1.365 115.926 114.554 0.011 0.000 2.934 78 T HA 0.189 4.539 4.350 -0.000 0.000 0.306 78 T C 0.030 174.774 174.700 0.074 0.000 1.042 78 T CA 0.347 62.470 62.100 0.039 0.000 1.145 78 T CB 0.583 69.549 68.868 0.162 0.000 0.982 78 T HN 0.227 nan 8.240 nan 0.000 0.544 79 Q N 2.847 122.625 119.800 -0.037 0.000 2.375 79 Q HA 0.476 4.816 4.340 -0.000 0.000 0.271 79 Q C -2.822 173.153 176.000 -0.041 0.000 1.074 79 Q CA -2.320 53.478 55.803 -0.008 0.000 0.808 79 Q CB 1.887 30.642 28.738 0.030 0.000 1.327 79 Q HN 0.234 nan 8.270 nan 0.000 0.441 80 P HA 0.172 nan 4.420 nan 0.000 0.279 80 P C -0.906 176.374 177.300 -0.033 0.000 1.239 80 P CA -0.320 62.579 63.100 -0.335 0.000 0.789 80 P CB 0.857 32.285 31.700 -0.454 0.000 0.933 81 T N 0.129 114.680 114.554 -0.005 0.000 2.813 81 T HA 0.161 4.510 4.350 -0.000 0.000 0.297 81 T C 1.456 176.186 174.700 0.050 0.000 1.036 81 T CA -0.511 61.579 62.100 -0.018 0.000 1.044 81 T CB 0.106 68.933 68.868 -0.068 0.000 0.993 81 T HN 0.174 nan 8.240 nan 0.000 0.535 82 L N 0.934 122.158 121.223 0.002 0.000 2.191 82 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 82 L C 3.083 179.976 176.870 0.037 0.000 1.103 82 L CA 1.259 56.114 54.840 0.024 0.000 0.769 82 L CB -0.729 41.326 42.059 -0.006 0.000 0.908 82 L HN 0.895 nan 8.230 nan 0.000 0.438 83 S N -0.100 115.617 115.700 0.028 0.000 2.355 83 S HA -0.212 4.258 4.470 -0.000 0.000 0.222 83 S C 1.956 176.587 174.600 0.052 0.000 1.031 83 S CA 1.104 59.317 58.200 0.023 0.000 0.993 83 S CB -0.289 62.916 63.200 0.009 0.000 0.859 83 S HN 0.413 nan 8.310 nan 0.000 0.453 84 F N 2.080 122.003 119.950 -0.045 0.000 2.069 84 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 84 F C 2.471 178.249 175.800 -0.037 0.000 1.113 84 F CA 2.150 60.124 58.000 -0.043 0.000 1.214 84 F CB -0.510 38.452 39.000 -0.064 0.000 0.978 84 F HN 0.292 nan 8.300 nan 0.000 0.474 85 Q N -0.053 119.911 119.800 0.274 0.000 2.096 85 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 85 Q C 2.314 178.325 176.000 0.018 0.000 0.982 85 Q CA 1.896 57.795 55.803 0.160 0.000 0.850 85 Q CB -0.317 28.499 28.738 0.131 0.000 0.901 85 Q HN 0.473 nan 8.270 nan 0.000 0.422 86 R N -0.051 120.448 120.500 -0.001 0.000 2.081 86 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 86 R C 2.384 178.649 176.300 -0.059 0.000 1.131 86 R CA 1.337 57.421 56.100 -0.026 0.000 0.960 86 R CB -0.476 29.811 30.300 -0.021 0.000 0.856 86 R HN 0.112 nan 8.270 nan 0.000 0.436 87 V N 1.558 121.403 119.914 -0.116 0.000 2.255 87 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 87 V C 2.269 178.271 176.094 -0.153 0.000 1.051 87 V CA 1.738 63.948 62.300 -0.150 0.000 1.018 87 V CB -0.484 31.192 31.823 -0.244 0.000 0.641 87 V HN 0.227 nan 8.190 nan 0.000 0.445 88 L N -0.181 120.898 121.223 -0.241 0.000 2.083 88 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 88 L C 2.532 179.381 176.870 -0.035 0.000 1.083 88 L CA 2.208 56.949 54.840 -0.165 0.000 0.752 88 L CB -0.749 41.192 42.059 -0.196 0.000 0.899 88 L HN 0.445 nan 8.230 nan 0.000 0.433 89 Q N -0.885 118.908 119.800 -0.012 0.000 2.172 89 Q HA -0.234 4.106 4.340 -0.000 0.000 0.200 89 Q C 2.392 178.442 176.000 0.083 0.000 0.964 89 Q CA 1.224 57.051 55.803 0.039 0.000 0.855 89 Q CB -0.060 28.692 28.738 0.022 0.000 0.918 89 Q HN 0.479 nan 8.270 nan 0.000 0.444 90 R N -0.348 120.185 120.500 0.056 0.000 2.075 90 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 90 R C 2.149 178.547 176.300 0.164 0.000 1.126 90 R CA 1.208 57.375 56.100 0.111 0.000 0.963 90 R CB -0.222 30.110 30.300 0.053 0.000 0.858 90 R HN 0.316 nan 8.270 nan 0.000 0.435 91 A N 0.137 123.010 122.820 0.089 0.000 1.873 91 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 91 A C 2.231 179.896 177.584 0.133 0.000 1.186 91 A CA 1.472 53.565 52.037 0.093 0.000 0.616 91 A CB -0.582 18.436 19.000 0.030 0.000 0.823 91 A HN 0.202 nan 8.150 nan 0.000 0.442 92 V N -1.013 118.968 119.914 0.112 0.000 2.287 92 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 92 V C 2.283 178.452 176.094 0.125 0.000 1.053 92 V CA 2.287 64.649 62.300 0.104 0.000 1.027 92 V CB -1.002 30.880 31.823 0.097 0.000 0.646 92 V HN 0.621 nan 8.190 nan 0.000 0.447 93 F N 0.871 120.844 119.950 0.039 0.000 2.046 93 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 93 F C 2.668 178.485 175.800 0.029 0.000 1.123 93 F CA 2.407 60.425 58.000 0.030 0.000 1.199 93 F CB -0.833 38.188 39.000 0.034 0.000 0.972 93 F HN 0.338 nan 8.300 nan 0.000 0.474 94 H N -0.045 118.994 119.070 -0.052 0.000 2.353 94 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 94 H C 2.208 177.431 175.328 -0.175 0.000 1.103 94 H CA 2.223 58.180 56.048 -0.152 0.000 1.293 94 H CB -0.594 29.167 29.762 -0.002 0.000 1.372 94 H HN 0.266 nan 8.280 nan 0.000 0.501 95 V N 1.473 121.299 119.914 -0.145 0.000 2.343 95 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 95 V C 2.916 178.858 176.094 -0.253 0.000 1.051 95 V CA 1.941 64.137 62.300 -0.173 0.000 1.036 95 V CB -0.480 31.344 31.823 0.002 0.000 0.654 95 V HN 0.410 nan 8.190 nan 0.000 0.451 96 Q N 0.418 120.078 119.800 -0.233 0.000 2.046 96 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 96 Q C 2.511 178.316 176.000 -0.325 0.000 0.975 96 Q CA 2.174 57.843 55.803 -0.224 0.000 0.836 96 Q CB -0.394 28.241 28.738 -0.172 0.000 0.896 96 Q HN 0.792 nan 8.270 nan 0.000 0.428 97 S N -0.348 115.030 115.700 -0.537 0.000 2.555 97 S HA -0.041 4.429 4.470 -0.000 0.000 0.230 97 S C 1.633 175.994 174.600 -0.398 0.000 0.978 97 S CA 0.916 58.796 58.200 -0.534 0.000 0.934 97 S CB -0.115 62.563 63.200 -0.870 0.000 0.766 97 S HN 0.297 nan 8.310 nan 0.000 0.533 98 S N -0.061 115.376 115.700 -0.439 0.000 2.578 98 S HA 0.519 4.989 4.470 -0.000 0.000 0.231 98 S C 1.209 175.672 174.600 -0.228 0.000 0.994 98 S CA 0.172 58.159 58.200 -0.356 0.000 0.956 98 S CB -0.293 62.585 63.200 -0.537 0.000 0.870 98 S HN 1.360 nan 8.310 nan 0.000 0.494 99 G N 2.010 110.688 108.800 -0.202 0.000 2.225 99 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.264 99 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.264 99 G C -0.151 174.685 174.900 -0.106 0.000 1.060 99 G CA -0.237 44.784 45.100 -0.133 0.000 0.833 99 G HN 0.496 nan 8.290 nan 0.000 0.498 100 R N -0.909 119.522 120.500 -0.114 0.000 2.832 100 R HA 0.460 4.800 4.340 -0.000 0.000 0.271 100 R C 1.199 177.466 176.300 -0.056 0.000 0.996 100 R CA -0.759 55.297 56.100 -0.074 0.000 0.977 100 R CB 0.513 30.774 30.300 -0.064 0.000 1.168 100 R HN 0.283 nan 8.270 nan 0.000 0.482 101 N N 0.408 119.088 118.700 -0.034 0.000 2.305 101 N HA -0.041 4.699 4.740 -0.000 0.000 0.179 101 N C -0.540 174.964 175.510 -0.010 0.000 1.019 101 N CA 0.600 53.637 53.050 -0.021 0.000 0.869 101 N CB 0.476 38.955 38.487 -0.014 0.000 1.000 101 N HN 0.466 nan 8.380 nan 0.000 0.431 102 E N 0.779 120.977 120.200 -0.004 0.000 2.244 102 E HA 0.423 4.773 4.350 -0.000 0.000 0.266 102 E C -1.109 175.502 176.600 0.019 0.000 0.914 102 E CA -0.717 55.689 56.400 0.009 0.000 0.794 102 E CB 2.893 32.600 29.700 0.012 0.000 1.210 102 E HN -0.204 nan 8.360 nan 0.000 0.414 103 V N 1.843 121.773 119.914 0.028 0.000 2.427 103 V HA 0.317 4.437 4.120 -0.000 0.000 0.286 103 V C 0.415 176.531 176.094 0.037 0.000 1.034 103 V CA -0.493 61.830 62.300 0.039 0.000 0.893 103 V CB 1.166 33.015 31.823 0.043 0.000 0.982 103 V HN 0.892 nan 8.190 nan 0.000 0.452 104 T N 1.263 115.840 114.554 0.038 0.000 2.938 104 T HA 0.536 4.886 4.350 -0.000 0.000 0.285 104 T C 1.332 176.053 174.700 0.035 0.000 1.028 104 T CA 0.070 62.192 62.100 0.036 0.000 1.005 104 T CB 1.688 70.578 68.868 0.037 0.000 1.157 104 T HN 0.686 nan 8.240 nan 0.000 0.550 105 G N -0.198 108.624 108.800 0.038 0.000 2.422 105 G HA2 0.065 4.025 3.960 -0.000 0.000 0.218 105 G HA3 0.065 4.025 3.960 -0.000 0.000 0.218 105 G C 1.665 176.587 174.900 0.037 0.000 1.140 105 G CA 0.711 45.832 45.100 0.035 0.000 0.775 105 G HN 1.071 nan 8.290 nan 0.000 0.545 106 A N 1.331 124.181 122.820 0.050 0.000 1.933 106 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 106 A C 2.274 179.883 177.584 0.042 0.000 1.175 106 A CA 1.710 53.785 52.037 0.064 0.000 0.628 106 A CB -0.361 18.691 19.000 0.087 0.000 0.814 106 A HN 0.349 nan 8.150 nan 0.000 0.444 107 N N 0.224 118.939 118.700 0.026 0.000 2.142 107 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 107 N C 1.744 177.252 175.510 -0.003 0.000 1.023 107 N CA 1.595 54.644 53.050 -0.001 0.000 0.852 107 N CB -0.487 38.020 38.487 0.034 0.000 0.998 107 N HN 0.282 nan 8.380 nan 0.000 0.424 108 V N 1.897 121.813 119.914 0.004 0.000 2.307 108 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 108 V C 2.453 178.540 176.094 -0.012 0.000 1.045 108 V CA 0.990 63.277 62.300 -0.022 0.000 1.024 108 V CB -0.604 31.196 31.823 -0.038 0.000 0.651 108 V HN 0.182 nan 8.190 nan 0.000 0.449 109 L N 0.289 121.522 121.223 0.017 0.000 2.043 109 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 109 L C 2.350 179.311 176.870 0.152 0.000 1.075 109 L CA 2.000 56.868 54.840 0.047 0.000 0.752 109 L CB -0.688 41.417 42.059 0.077 0.000 0.891 109 L HN 0.128 nan 8.230 nan 0.000 0.432 110 V N 0.381 120.384 119.914 0.148 0.000 2.287 110 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 110 V C 2.831 179.053 176.094 0.215 0.000 1.053 110 V CA 1.815 64.229 62.300 0.189 0.000 1.027 110 V CB -1.506 30.306 31.823 -0.018 0.000 0.646 110 V HN 0.657 nan 8.190 nan 0.000 0.447 111 A N -0.514 122.349 122.820 0.071 0.000 2.125 111 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 111 A C 2.123 179.725 177.584 0.030 0.000 1.156 111 A CA 1.514 53.575 52.037 0.040 0.000 0.671 111 A CB -0.630 18.366 19.000 -0.006 0.000 0.794 111 A HN 0.568 nan 8.150 nan 0.000 0.459 112 I N -1.726 118.842 120.570 -0.004 0.000 2.493 112 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 112 I C 1.726 177.753 176.117 -0.151 0.000 1.160 112 I CA 0.996 62.220 61.300 -0.126 0.000 1.445 112 I CB -0.351 37.507 38.000 -0.236 0.000 1.086 112 I HN 0.313 nan 8.210 nan 0.000 0.433 113 F N 0.716 120.642 119.950 -0.039 0.000 2.408 113 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 113 F C 2.552 178.338 175.800 -0.024 0.000 1.090 113 F CA 0.932 58.914 58.000 -0.029 0.000 1.427 113 F CB -0.595 38.388 39.000 -0.028 0.000 1.070 113 F HN -0.032 nan 8.300 nan 0.000 0.549 114 S N -1.360 114.412 115.700 0.121 0.000 2.489 114 S HA -0.042 4.428 4.470 -0.000 0.000 0.228 114 S C 0.771 175.385 174.600 0.023 0.000 0.995 114 S CA 0.477 58.716 58.200 0.065 0.000 0.934 114 S CB -0.169 63.059 63.200 0.047 0.000 0.771 114 S HN 0.150 nan 8.310 nan 0.000 0.522 115 E N 2.623 122.820 120.200 -0.006 0.000 1.892 115 E HA 0.152 4.502 4.350 -0.000 0.000 0.271 115 E C 0.873 177.460 176.600 -0.021 0.000 1.146 115 E CA -0.161 56.226 56.400 -0.023 0.000 1.096 115 E CB 0.065 29.739 29.700 -0.044 0.000 1.155 115 E HN 0.423 nan 8.360 nan 0.000 0.458 116 Q N 1.093 120.891 119.800 -0.002 0.000 2.082 116 Q HA -0.226 4.114 4.340 -0.000 0.000 0.211 116 Q C 0.599 176.595 176.000 -0.008 0.000 1.002 116 Q CA 1.516 57.322 55.803 0.005 0.000 0.868 116 Q CB 0.020 28.763 28.738 0.008 0.000 0.931 116 Q HN 0.547 nan 8.270 nan 0.000 0.414 117 E N 1.348 121.537 120.200 -0.018 0.000 2.403 117 E HA 0.060 4.410 4.350 -0.000 0.000 0.187 117 E C 0.125 176.702 176.600 -0.039 0.000 1.073 117 E CA -0.140 56.243 56.400 -0.029 0.000 0.888 117 E CB 0.245 29.928 29.700 -0.027 0.000 1.035 117 E HN 0.196 nan 8.360 nan 0.000 0.471 118 S N 0.031 115.704 115.700 -0.044 0.000 2.554 118 S HA 0.099 4.569 4.470 -0.000 0.000 0.278 118 S C 0.937 175.475 174.600 -0.103 0.000 1.242 118 S CA -0.688 57.475 58.200 -0.062 0.000 1.051 118 S CB 2.273 65.434 63.200 -0.065 0.000 0.986 118 S HN -0.047 nan 8.310 nan 0.000 0.502 119 Q N 2.928 122.609 119.800 -0.199 0.000 2.170 119 Q HA -0.007 4.332 4.340 -0.000 0.000 0.203 119 Q C 2.115 177.978 176.000 -0.228 0.000 0.976 119 Q CA 2.143 57.726 55.803 -0.366 0.000 0.858 119 Q CB -0.930 27.116 28.738 -1.154 0.000 0.907 119 Q HN 0.987 nan 8.270 nan 0.000 0.433 120 A N 0.232 122.925 122.820 -0.211 0.000 1.883 120 A HA -0.122 4.197 4.320 -0.000 0.000 0.217 120 A C 2.293 179.751 177.584 -0.210 0.000 1.186 120 A CA 2.027 53.952 52.037 -0.187 0.000 0.624 120 A CB -1.254 17.652 19.000 -0.156 0.000 0.822 120 A HN 0.520 nan 8.150 nan 0.000 0.444 121 A N -1.437 121.266 122.820 -0.194 0.000 1.902 121 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 121 A C 2.157 179.669 177.584 -0.121 0.000 1.181 121 A CA 1.735 53.633 52.037 -0.231 0.000 0.623 121 A CB -0.886 18.035 19.000 -0.132 0.000 0.818 121 A HN 0.826 nan 8.150 nan 0.000 0.443 122 Y N 0.660 120.859 120.300 -0.168 0.000 2.128 122 Y HA -0.187 4.363 4.550 -0.000 0.000 0.284 122 Y C 1.888 177.710 175.900 -0.130 0.000 1.154 122 Y CA 1.899 59.919 58.100 -0.134 0.000 1.149 122 Y CB -0.369 38.000 38.460 -0.151 0.000 0.976 122 Y HN 0.205 nan 8.280 nan 0.000 0.505 123 L N -0.471 120.552 121.223 -0.333 0.000 2.131 123 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 123 L C 2.470 179.217 176.870 -0.205 0.000 1.092 123 L CA 1.105 55.726 54.840 -0.366 0.000 0.759 123 L CB -0.584 41.384 42.059 -0.151 0.000 0.903 123 L HN 0.327 nan 8.230 nan 0.000 0.435 124 L N -0.592 120.529 121.223 -0.170 0.000 2.027 124 L HA -0.208 4.132 4.340 -0.000 0.000 0.206 124 L C 2.842 179.697 176.870 -0.025 0.000 1.074 124 L CA 1.198 55.987 54.840 -0.085 0.000 0.745 124 L CB -0.495 41.411 42.059 -0.256 0.000 0.898 124 L HN 0.237 nan 8.230 nan 0.000 0.433 125 R N 0.624 121.075 120.500 -0.081 0.000 2.096 125 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 125 R C 2.311 178.522 176.300 -0.149 0.000 1.127 125 R CA 1.441 57.513 56.100 -0.048 0.000 0.968 125 R CB -0.052 30.229 30.300 -0.032 0.000 0.861 125 R HN 0.206 nan 8.270 nan 0.000 0.440 126 K N -0.622 119.572 120.400 -0.345 0.000 2.209 126 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 126 K C 0.786 177.164 176.600 -0.371 0.000 1.048 126 K CA 1.084 57.109 56.287 -0.437 0.000 0.940 126 K CB 0.068 32.137 32.500 -0.718 0.000 0.729 126 K HN 0.351 nan 8.250 nan 0.000 0.451 127 H N 0.883 119.867 119.070 -0.144 0.000 2.537 127 H HA 0.094 4.649 4.556 -0.000 0.000 0.295 127 H C -0.462 174.833 175.328 -0.055 0.000 1.054 127 H CA 0.325 56.319 56.048 -0.090 0.000 1.156 127 H CB 0.203 29.914 29.762 -0.085 0.000 1.468 127 H HN 0.297 nan 8.280 nan 0.000 0.551 128 E N 0.021 120.231 120.200 0.018 0.000 2.440 128 E HA -0.146 4.204 4.350 -0.000 0.000 0.246 128 E C -0.704 175.925 176.600 0.048 0.000 1.165 128 E CA 0.173 56.585 56.400 0.021 0.000 0.726 128 E CB -1.429 28.277 29.700 0.009 0.000 1.271 128 E HN 0.076 nan 8.360 nan 0.000 0.397 129 V N 1.388 121.356 119.914 0.091 0.000 2.357 129 V HA 0.327 4.447 4.120 -0.000 0.000 0.284 129 V C 0.612 176.823 176.094 0.196 0.000 1.018 129 V CA -0.053 62.322 62.300 0.124 0.000 0.841 129 V CB 1.667 33.595 31.823 0.174 0.000 0.991 129 V HN 0.343 nan 8.190 nan 0.000 0.437 130 S N 4.891 120.607 115.700 0.026 0.000 2.745 130 S HA 0.497 4.967 4.470 -0.000 0.000 0.292 130 S C 1.009 175.228 174.600 -0.636 0.000 1.133 130 S CA -0.622 57.509 58.200 -0.115 0.000 0.998 130 S CB 1.782 64.922 63.200 -0.099 0.000 1.087 130 S HN 0.667 nan 8.310 nan 0.000 0.551 131 R N -0.760 119.139 120.500 -1.002 0.000 2.081 131 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 131 R C 2.035 178.008 176.300 -0.545 0.000 1.131 131 R CA 1.248 56.598 56.100 -1.249 0.000 0.960 131 R CB -0.621 29.227 30.300 -0.753 0.000 0.856 131 R HN 0.656 nan 8.270 nan 0.000 0.436 132 L N 1.628 122.659 121.223 -0.320 0.000 2.046 132 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 132 L C 1.295 178.092 176.870 -0.121 0.000 1.077 132 L CA 1.936 56.675 54.840 -0.168 0.000 0.747 132 L CB -0.621 41.377 42.059 -0.102 0.000 0.896 132 L HN 0.176 nan 8.230 nan 0.000 0.432 133 D N -0.765 119.558 120.400 -0.129 0.000 2.123 133 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 133 D C 2.277 178.567 176.300 -0.017 0.000 0.992 133 D CA 1.754 55.722 54.000 -0.053 0.000 0.833 133 D CB -0.274 40.498 40.800 -0.046 0.000 0.954 133 D HN 0.317 nan 8.370 nan 0.000 0.455 134 V N 0.781 120.647 119.914 -0.079 0.000 2.453 134 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 134 V C 2.675 178.787 176.094 0.031 0.000 1.048 134 V CA 0.786 63.092 62.300 0.010 0.000 1.049 134 V CB -0.332 31.489 31.823 -0.003 0.000 0.672 134 V HN 0.037 nan 8.190 nan 0.000 0.457 135 V N 0.717 120.591 119.914 -0.066 0.000 2.343 135 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 135 V C 2.379 178.447 176.094 -0.043 0.000 1.051 135 V CA 2.022 64.280 62.300 -0.070 0.000 1.036 135 V CB -0.794 30.965 31.823 -0.107 0.000 0.654 135 V HN 0.559 nan 8.190 nan 0.000 0.451 136 N N -0.203 118.499 118.700 0.004 0.000 2.120 136 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 136 N C 1.707 177.256 175.510 0.065 0.000 1.024 136 N CA 1.613 54.693 53.050 0.050 0.000 0.852 136 N CB -0.479 38.059 38.487 0.086 0.000 1.003 136 N HN 0.532 nan 8.380 nan 0.000 0.424 137 F N 1.659 121.596 119.950 -0.021 0.000 2.134 137 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 137 F C 2.092 177.879 175.800 -0.022 0.000 1.097 137 F CA 0.910 58.904 58.000 -0.010 0.000 1.264 137 F CB -0.289 38.704 39.000 -0.012 0.000 1.001 137 F HN -0.080 nan 8.300 nan 0.000 0.479 138 I N -0.141 120.340 120.570 -0.149 0.000 2.133 138 I HA -0.311 3.859 4.170 -0.000 0.000 0.238 138 I C 2.644 178.601 176.117 -0.267 0.000 1.074 138 I CA 1.603 62.767 61.300 -0.227 0.000 1.342 138 I CB -0.685 37.279 38.000 -0.060 0.000 1.053 138 I HN 0.260 nan 8.210 nan 0.000 0.404 139 S N -0.536 115.015 115.700 -0.248 0.000 2.335 139 S HA -0.035 4.435 4.470 -0.000 0.000 0.217 139 S C 1.050 175.423 174.600 -0.379 0.000 1.032 139 S CA 0.590 58.584 58.200 -0.345 0.000 0.985 139 S CB -0.484 62.432 63.200 -0.474 0.000 0.896 139 S HN 0.279 nan 8.310 nan 0.000 0.445 140 H N 1.340 120.349 119.070 -0.101 0.000 2.517 140 H HA 0.577 5.133 4.556 -0.000 0.000 0.346 140 H C 1.349 176.598 175.328 -0.132 0.000 1.222 140 H CA -0.405 55.589 56.048 -0.090 0.000 1.314 140 H CB -0.259 29.473 29.762 -0.049 0.000 1.609 140 H HN 0.490 nan 8.280 nan 0.000 0.571 141 G N -0.243 108.590 108.800 0.055 0.000 3.597 141 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.243 141 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.243 141 G C 0.241 175.108 174.900 -0.055 0.000 1.275 141 G CA 0.079 45.169 45.100 -0.018 0.000 0.878 141 G HN 0.612 nan 8.290 nan 0.000 0.611 142 T N 0.691 115.233 114.554 -0.020 0.000 4.287 142 T HA -0.027 4.323 4.350 -0.000 0.000 0.253 142 T C 1.378 176.258 174.700 0.300 0.000 0.904 142 T CA 0.300 62.506 62.100 0.178 0.000 1.004 142 T CB -0.559 68.454 68.868 0.241 0.000 1.271 142 T HN 0.538 nan 8.240 nan 0.000 0.681 143 R N 2.882 123.521 120.500 0.233 0.000 2.998 143 R HA -0.031 4.309 4.340 -0.000 0.000 0.274 143 R C 0.177 176.609 176.300 0.221 0.000 1.393 143 R CA 0.117 56.330 56.100 0.188 0.000 0.983 143 R CB -0.051 30.338 30.300 0.148 0.000 1.111 143 R HN 0.179 nan 8.270 nan 0.000 0.514 144 K N 2.452 122.943 120.400 0.152 0.000 2.355 144 K HA -0.055 4.265 4.320 -0.000 0.000 0.270 144 K C 0.565 177.187 176.600 0.037 0.000 1.003 144 K CA -0.160 56.169 56.287 0.068 0.000 0.957 144 K CB 0.686 33.209 32.500 0.040 0.000 0.939 144 K HN 0.523 nan 8.250 nan 0.000 0.482 145 D N 1.642 122.043 120.400 0.001 0.000 2.172 145 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 145 D C 0.415 176.718 176.300 0.005 0.000 0.999 145 D CA 1.637 55.637 54.000 0.000 0.000 0.856 145 D CB 0.620 41.410 40.800 -0.016 0.000 0.934 145 D HN 0.711 nan 8.370 nan 0.000 0.453 146 E N 0.000 120.202 120.200 0.003 0.000 2.725 146 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 146 E CA 0.000 56.403 56.400 0.005 0.000 0.976 146 E CB 0.000 29.701 29.700 0.002 0.000 0.812 146 E HN 0.000 nan 8.360 nan 0.000 0.440