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 3d3s_1_C DATA FIRST_RESID 0 DATA SEQUENCE LRYHLRPPRR NDGAAIHQLV SECPPLDLNS LYAYLLLCEH HAHTCVVAES DATA SEQUENCE PGGRIDGFVS AYLLPTRPDV LFVWQVAVHS RARGHRLGRA XLGHILERQE DATA SEQUENCE CRHVRHLETT VGPDNQASRR TFAGLAGERG AHVSEQPFFX XXXXXXXXXX DATA SEQUENCE DEXLLRIGPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.871 176.870 0.002 0.000 1.165 0 L CA 0.000 54.867 54.840 0.045 0.000 0.813 0 L CB 0.000 42.075 42.059 0.027 0.000 0.961 1 R N 0.477 120.961 120.500 -0.027 0.000 2.081 1 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 1 R C -0.127 175.948 176.300 -0.375 0.000 1.131 1 R CA 1.203 57.166 56.100 -0.228 0.000 0.960 1 R CB -0.190 29.918 30.300 -0.320 0.000 0.856 1 R HN 0.148 nan 8.270 nan 0.000 0.436 2 Y N -0.117 120.165 120.300 -0.030 0.000 2.342 2 Y HA 0.224 4.774 4.550 -0.000 0.000 0.334 2 Y C 0.476 176.393 175.900 0.029 0.000 1.067 2 Y CA -0.598 57.480 58.100 -0.036 0.000 1.128 2 Y CB 0.984 39.383 38.460 -0.101 0.000 1.200 2 Y HN 0.005 nan 8.280 nan 0.000 0.464 3 H N 4.656 123.774 119.070 0.081 0.000 2.488 3 H HA 0.429 4.985 4.556 -0.000 0.000 0.322 3 H C -1.293 174.029 175.328 -0.010 0.000 1.078 3 H CA -0.591 55.472 56.048 0.024 0.000 1.260 3 H CB 0.707 30.471 29.762 0.005 0.000 1.425 3 H HN 0.625 nan 8.280 nan 0.000 0.471 4 L N 6.541 127.482 121.223 -0.470 0.000 2.307 4 L HA 0.495 4.835 4.340 -0.000 0.000 0.282 4 L C 0.019 176.373 176.870 -0.860 0.000 1.051 4 L CA -0.542 53.930 54.840 -0.614 0.000 0.804 4 L CB 1.276 42.939 42.059 -0.661 0.000 1.197 4 L HN 0.702 nan 8.230 nan 0.000 0.431 5 R N 2.171 122.325 120.500 -0.575 0.000 2.712 5 R HA 0.596 4.936 4.340 -0.000 0.000 0.272 5 R C -3.131 173.097 176.300 -0.120 0.000 1.032 5 R CA -1.920 53.995 56.100 -0.308 0.000 0.874 5 R CB 0.909 31.086 30.300 -0.205 0.000 1.256 5 R HN 0.145 nan 8.270 nan 0.000 0.468 6 P HA 0.147 nan 4.420 nan 0.000 0.269 6 P C -2.377 174.937 177.300 0.024 0.000 1.215 6 P CA -0.996 62.120 63.100 0.027 0.000 0.780 6 P CB 0.119 31.826 31.700 0.013 0.000 0.898 7 P HA 0.248 nan 4.420 nan 0.000 0.276 7 P C -0.473 176.842 177.300 0.025 0.000 1.244 7 P CA -0.066 63.073 63.100 0.065 0.000 0.801 7 P CB 1.149 32.935 31.700 0.143 0.000 1.006 8 R N 0.169 120.676 120.500 0.011 0.000 2.902 8 R HA 0.416 4.755 4.340 -0.000 0.000 0.258 8 R C 1.710 178.002 176.300 -0.014 0.000 1.071 8 R CA -0.918 55.179 56.100 -0.005 0.000 1.024 8 R CB 1.058 31.357 30.300 -0.001 0.000 1.184 8 R HN 0.385 nan 8.270 nan 0.000 0.492 9 R N 0.798 121.285 120.500 -0.022 0.000 2.117 9 R HA -0.196 4.144 4.340 -0.000 0.000 0.243 9 R C 0.681 176.965 176.300 -0.027 0.000 1.143 9 R CA 2.087 58.168 56.100 -0.032 0.000 0.968 9 R CB -0.155 30.127 30.300 -0.030 0.000 0.863 9 R HN 0.456 nan 8.270 nan 0.000 0.444 10 N N 0.507 119.196 118.700 -0.018 0.000 2.521 10 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 10 N C 0.114 175.608 175.510 -0.026 0.000 1.146 10 N CA 0.598 53.637 53.050 -0.018 0.000 0.893 10 N CB 0.195 38.675 38.487 -0.011 0.000 0.975 10 N HN 0.246 nan 8.380 nan 0.000 0.451 11 D N -1.029 119.351 120.400 -0.033 0.000 2.347 11 D HA 0.033 4.673 4.640 -0.000 0.000 0.213 11 D C 1.915 178.161 176.300 -0.090 0.000 0.985 11 D CA 0.330 54.297 54.000 -0.055 0.000 0.879 11 D CB -0.283 40.486 40.800 -0.051 0.000 0.919 11 D HN 0.293 nan 8.370 nan 0.000 0.526 12 G N 1.427 110.186 108.800 -0.068 0.000 2.476 12 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 12 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 12 G C 1.729 176.595 174.900 -0.057 0.000 1.164 12 G CA 1.331 46.394 45.100 -0.062 0.000 0.768 12 G HN 0.384 nan 8.290 nan 0.000 0.560 13 A N 0.998 123.796 122.820 -0.038 0.000 1.902 13 A HA 0.278 4.598 4.320 -0.000 0.000 0.217 13 A C 2.818 180.384 177.584 -0.029 0.000 1.181 13 A CA 2.367 54.397 52.037 -0.012 0.000 0.623 13 A CB -0.765 18.230 19.000 -0.009 0.000 0.818 13 A HN 0.874 nan 8.150 nan 0.000 0.443 14 A N -0.328 122.448 122.820 -0.073 0.000 1.930 14 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 14 A C 2.089 179.564 177.584 -0.181 0.000 1.175 14 A CA 1.358 53.337 52.037 -0.098 0.000 0.627 14 A CB -0.535 18.414 19.000 -0.084 0.000 0.815 14 A HN 0.487 nan 8.150 nan 0.000 0.443 15 I N -1.370 119.031 120.570 -0.281 0.000 2.252 15 I HA -0.243 3.926 4.170 -0.000 0.000 0.245 15 I C 2.487 178.229 176.117 -0.624 0.000 1.102 15 I CA 1.755 62.731 61.300 -0.540 0.000 1.385 15 I CB -0.419 37.060 38.000 -0.868 0.000 1.064 15 I HN 0.563 nan 8.210 nan 0.000 0.414 16 H N 0.799 119.524 119.070 -0.575 0.000 2.353 16 H HA -0.236 4.320 4.556 -0.000 0.000 0.300 16 H C 2.274 177.415 175.328 -0.311 0.000 1.090 16 H CA 2.162 57.893 56.048 -0.529 0.000 1.327 16 H CB -0.039 29.624 29.762 -0.166 0.000 1.383 16 H HN 0.293 nan 8.280 nan 0.000 0.508 17 Q N -0.316 119.365 119.800 -0.199 0.000 2.061 17 Q HA -0.178 4.161 4.340 -0.000 0.000 0.204 17 Q C 2.332 178.221 176.000 -0.184 0.000 0.984 17 Q CA 1.809 57.510 55.803 -0.170 0.000 0.846 17 Q CB -0.262 28.434 28.738 -0.069 0.000 0.902 17 Q HN 0.511 nan 8.270 nan 0.000 0.421 18 L N 0.188 121.303 121.223 -0.180 0.000 1.971 18 L HA -0.208 4.131 4.340 -0.000 0.000 0.215 18 L C 2.228 178.996 176.870 -0.170 0.000 1.072 18 L CA 1.874 56.646 54.840 -0.113 0.000 0.758 18 L CB -0.879 41.105 42.059 -0.125 0.000 0.889 18 L HN 0.175 nan 8.230 nan 0.000 0.433 19 V N -0.581 119.146 119.914 -0.310 0.000 2.332 19 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 19 V C 2.536 178.492 176.094 -0.231 0.000 1.055 19 V CA 1.943 64.074 62.300 -0.281 0.000 1.038 19 V CB -0.942 30.635 31.823 -0.410 0.000 0.651 19 V HN 0.569 nan 8.190 nan 0.000 0.450 20 S N -0.517 115.003 115.700 -0.300 0.000 2.442 20 S HA -0.156 4.314 4.470 -0.000 0.000 0.236 20 S C 1.499 176.014 174.600 -0.142 0.000 1.007 20 S CA 1.077 59.139 58.200 -0.229 0.000 0.965 20 S CB -0.256 62.777 63.200 -0.279 0.000 0.773 20 S HN 0.729 nan 8.310 nan 0.000 0.504 21 E N -0.593 119.528 120.200 -0.133 0.000 2.501 21 E HA 0.155 4.505 4.350 -0.000 0.000 0.200 21 E C -0.593 175.875 176.600 -0.221 0.000 1.016 21 E CA -0.129 56.195 56.400 -0.127 0.000 0.921 21 E CB 0.358 30.038 29.700 -0.034 0.000 1.034 21 E HN 0.319 nan 8.360 nan 0.000 0.468 22 C N 2.837 122.034 119.300 -0.171 0.000 2.808 22 C HA 0.279 4.739 4.460 -0.000 0.000 0.261 22 C C -2.111 172.821 174.990 -0.097 0.000 1.574 22 C CA -1.506 57.417 59.018 -0.157 0.000 1.611 22 C CB -0.909 26.752 27.740 -0.131 0.000 2.726 22 C HN 0.247 nan 8.230 nan 0.000 0.528 23 P HA 0.157 nan 4.420 nan 0.000 0.269 23 P C -2.036 175.241 177.300 -0.038 0.000 1.209 23 P CA -0.313 62.759 63.100 -0.047 0.000 0.776 23 P CB 0.471 32.147 31.700 -0.041 0.000 0.876 24 P HA 0.215 nan 4.420 nan 0.000 0.249 24 P C 0.239 177.547 177.300 0.014 0.000 1.583 24 P CA -0.171 62.929 63.100 0.001 0.000 0.988 24 P CB 0.256 31.963 31.700 0.012 0.000 1.530 25 L N 0.684 121.910 121.223 0.005 0.000 2.514 25 L HA 0.057 4.397 4.340 -0.000 0.000 0.280 25 L C 0.661 177.559 176.870 0.046 0.000 1.223 25 L CA 0.213 55.070 54.840 0.027 0.000 0.864 25 L CB 0.014 42.079 42.059 0.010 0.000 1.118 25 L HN -0.063 nan 8.230 nan 0.000 0.494 26 D N 2.691 123.144 120.400 0.088 0.000 2.425 26 D HA 0.159 4.799 4.640 -0.000 0.000 0.247 26 D C -0.208 176.169 176.300 0.129 0.000 1.147 26 D CA -0.052 54.019 54.000 0.118 0.000 0.879 26 D CB 1.191 42.096 40.800 0.175 0.000 1.179 26 D HN 0.101 nan 8.370 nan 0.000 0.456 27 L N 4.007 125.301 121.223 0.119 0.000 2.264 27 L HA 0.235 4.575 4.340 -0.000 0.000 0.289 27 L C 0.006 177.019 176.870 0.239 0.000 1.044 27 L CA -0.372 54.559 54.840 0.152 0.000 0.807 27 L CB 0.459 42.552 42.059 0.056 0.000 1.192 27 L HN 0.184 nan 8.230 nan 0.000 0.425 28 N N 1.655 120.558 118.700 0.339 0.000 2.447 28 N HA 0.357 5.096 4.740 -0.000 0.000 0.271 28 N C -0.358 175.342 175.510 0.316 0.000 1.226 28 N CA -0.252 52.930 53.050 0.220 0.000 0.980 28 N CB 1.131 39.601 38.487 -0.028 0.000 1.206 28 N HN 0.731 nan 8.380 nan 0.000 0.558 29 S N -0.060 115.746 115.700 0.176 0.000 2.576 29 S HA -0.008 4.461 4.470 -0.000 0.000 0.272 29 S C 1.442 176.107 174.600 0.108 0.000 1.352 29 S CA -0.571 57.721 58.200 0.153 0.000 1.021 29 S CB 0.473 63.745 63.200 0.119 0.000 0.887 29 S HN 0.535 nan 8.310 nan 0.000 0.542 30 L N 1.251 122.357 121.223 -0.195 0.000 2.079 30 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 30 L C 2.119 179.007 176.870 0.030 0.000 1.081 30 L CA 1.800 56.465 54.840 -0.292 0.000 0.752 30 L CB -1.239 40.568 42.059 -0.420 0.000 0.896 30 L HN 0.876 nan 8.230 nan 0.000 0.433 31 Y N -0.061 120.191 120.300 -0.080 0.000 2.207 31 Y HA -0.270 4.280 4.550 -0.000 0.000 0.287 31 Y C 2.408 178.280 175.900 -0.047 0.000 1.156 31 Y CA 1.800 59.872 58.100 -0.046 0.000 1.182 31 Y CB -0.231 38.211 38.460 -0.030 0.000 0.979 31 Y HN 0.321 nan 8.280 nan 0.000 0.521 32 A N -0.458 122.313 122.820 -0.083 0.000 1.902 32 A HA -0.223 4.096 4.320 -0.000 0.000 0.217 32 A C 1.842 179.206 177.584 -0.367 0.000 1.181 32 A CA 1.859 53.758 52.037 -0.230 0.000 0.623 32 A CB -1.314 17.548 19.000 -0.230 0.000 0.818 32 A HN 0.649 nan 8.150 nan 0.000 0.443 33 Y N -0.015 120.243 120.300 -0.069 0.000 2.242 33 Y HA -0.071 4.479 4.550 -0.000 0.000 0.291 33 Y C 2.188 178.004 175.900 -0.139 0.000 1.137 33 Y CA 1.074 59.099 58.100 -0.126 0.000 1.181 33 Y CB -0.626 37.721 38.460 -0.187 0.000 0.989 33 Y HN 0.165 nan 8.280 nan 0.000 0.527 34 L N -0.608 120.578 121.223 -0.061 0.000 2.042 34 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 34 L C 2.224 178.947 176.870 -0.245 0.000 1.076 34 L CA 1.299 56.057 54.840 -0.138 0.000 0.749 34 L CB -0.706 41.271 42.059 -0.137 0.000 0.893 34 L HN 0.289 nan 8.230 nan 0.000 0.432 35 L N -0.785 120.224 121.223 -0.357 0.000 2.093 35 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 35 L C 2.511 179.322 176.870 -0.098 0.000 1.085 35 L CA 1.062 55.686 54.840 -0.361 0.000 0.755 35 L CB -0.435 41.458 42.059 -0.277 0.000 0.904 35 L HN 0.283 nan 8.230 nan 0.000 0.435 36 L N -1.017 120.248 121.223 0.069 0.000 2.046 36 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 36 L C 2.721 179.709 176.870 0.197 0.000 1.077 36 L CA 1.132 56.137 54.840 0.274 0.000 0.747 36 L CB -0.531 41.732 42.059 0.340 0.000 0.896 36 L HN 0.385 nan 8.230 nan 0.000 0.432 37 C N -0.610 118.738 119.300 0.080 0.000 2.446 37 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 37 C C 2.774 177.744 174.990 -0.033 0.000 1.275 37 C CA 0.849 59.890 59.018 0.038 0.000 1.727 37 C CB -0.481 27.253 27.740 -0.012 0.000 2.010 37 C HN 0.509 nan 8.230 nan 0.000 0.486 38 E N -0.112 119.998 120.200 -0.149 0.000 2.076 38 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 38 E C 1.633 178.150 176.600 -0.138 0.000 0.979 38 E CA 1.475 57.736 56.400 -0.232 0.000 0.807 38 E CB -0.175 29.229 29.700 -0.494 0.000 0.761 38 E HN 0.798 nan 8.360 nan 0.000 0.454 39 H N -2.714 116.314 119.070 -0.069 0.000 2.729 39 H HA 0.244 4.800 4.556 -0.000 0.000 0.263 39 H C 0.572 175.689 175.328 -0.353 0.000 0.961 39 H CA 0.336 56.248 56.048 -0.226 0.000 1.217 39 H CB 0.620 30.178 29.762 -0.341 0.000 1.447 39 H HN 0.125 nan 8.280 nan 0.000 0.496 40 H N -0.391 118.796 119.070 0.196 0.000 2.567 40 H HA 0.362 4.918 4.556 -0.000 0.000 0.267 40 H C 1.412 176.836 175.328 0.160 0.000 1.148 40 H CA 0.474 56.647 56.048 0.208 0.000 1.031 40 H CB 0.726 30.636 29.762 0.247 0.000 1.691 40 H HN 0.346 nan 8.280 nan 0.000 0.588 41 A N 0.476 123.370 122.820 0.122 0.000 1.972 41 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 41 A C 1.773 179.371 177.584 0.023 0.000 1.169 41 A CA 1.162 53.220 52.037 0.034 0.000 0.635 41 A CB -0.463 18.478 19.000 -0.098 0.000 0.810 41 A HN 0.422 nan 8.150 nan 0.000 0.446 42 H N -0.139 119.012 119.070 0.134 0.000 2.491 42 H HA -0.055 4.501 4.556 -0.000 0.000 0.290 42 H C 1.690 177.091 175.328 0.121 0.000 1.050 42 H CA 1.758 57.873 56.048 0.111 0.000 1.309 42 H CB -0.139 29.679 29.762 0.093 0.000 1.392 42 H HN 0.685 nan 8.280 nan 0.000 0.554 43 T N -3.075 111.635 114.554 0.261 0.000 3.085 43 T HA 0.253 4.603 4.350 -0.000 0.000 0.264 43 T C 0.684 175.471 174.700 0.144 0.000 1.019 43 T CA -0.319 61.905 62.100 0.206 0.000 0.910 43 T CB -0.480 68.539 68.868 0.252 0.000 1.059 43 T HN 0.037 nan 8.240 nan 0.000 0.542 44 C N 0.529 119.908 119.300 0.132 0.000 2.630 44 C HA 0.948 5.408 4.460 -0.000 0.000 0.346 44 C C -0.184 174.821 174.990 0.026 0.000 1.245 44 C CA -0.697 58.344 59.018 0.039 0.000 1.804 44 C CB 1.815 29.630 27.740 0.124 0.000 2.279 44 C HN 0.412 nan 8.230 nan 0.000 0.498 45 V N 1.405 121.282 119.914 -0.061 0.000 3.048 45 V HA 0.788 4.908 4.120 -0.000 0.000 0.303 45 V C -1.139 174.960 176.094 0.008 0.000 1.214 45 V CA -0.354 61.918 62.300 -0.047 0.000 0.984 45 V CB 2.369 34.130 31.823 -0.103 0.000 1.054 45 V HN 0.935 nan 8.190 nan 0.000 0.430 46 V N 2.962 122.877 119.914 0.003 0.000 2.715 46 V HA 1.028 5.148 4.120 -0.000 0.000 0.310 46 V C 0.027 176.065 176.094 -0.094 0.000 1.054 46 V CA -0.342 61.976 62.300 0.031 0.000 0.928 46 V CB 1.619 33.481 31.823 0.065 0.000 1.007 46 V HN 1.606 nan 8.190 nan 0.000 0.437 47 A N 2.602 125.368 122.820 -0.090 0.000 2.258 47 A HA 0.682 5.001 4.320 -0.000 0.000 0.316 47 A C -0.164 177.446 177.584 0.044 0.000 1.279 47 A CA -0.458 51.514 52.037 -0.107 0.000 0.876 47 A CB 0.486 19.296 19.000 -0.318 0.000 1.170 47 A HN 1.010 nan 8.150 nan 0.000 0.520 48 E N 2.845 123.140 120.200 0.158 0.000 2.151 48 E HA 0.448 4.798 4.350 -0.000 0.000 0.275 48 E C 0.256 176.989 176.600 0.221 0.000 0.936 48 E CA -0.412 56.090 56.400 0.170 0.000 0.777 48 E CB 1.105 30.883 29.700 0.130 0.000 1.108 48 E HN 0.747 nan 8.360 nan 0.000 0.401 49 S N 3.530 119.320 115.700 0.151 0.000 2.608 49 S HA 0.174 4.644 4.470 -0.000 0.000 0.261 49 S C -1.740 172.801 174.600 -0.099 0.000 1.314 49 S CA -0.929 57.208 58.200 -0.105 0.000 0.992 49 S CB 0.904 64.051 63.200 -0.089 0.000 0.935 49 S HN 0.432 nan 8.310 nan 0.000 0.564 50 P HA 0.004 nan 4.420 nan 0.000 0.216 50 P C 1.360 178.617 177.300 -0.072 0.000 1.150 50 P CA 1.664 64.699 63.100 -0.107 0.000 0.843 50 P CB -0.419 31.209 31.700 -0.120 0.000 0.787 51 G N -2.200 106.558 108.800 -0.069 0.000 2.920 51 G HA2 0.264 4.224 3.960 -0.000 0.000 0.208 51 G HA3 0.264 4.224 3.960 -0.000 0.000 0.208 51 G C 1.045 175.925 174.900 -0.033 0.000 1.159 51 G CA 0.436 45.507 45.100 -0.048 0.000 0.784 51 G HN 0.427 nan 8.290 nan 0.000 0.535 52 G N -0.530 108.257 108.800 -0.023 0.000 2.176 52 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.232 52 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.232 52 G C 0.436 175.335 174.900 -0.002 0.000 0.986 52 G CA 0.162 45.259 45.100 -0.005 0.000 0.643 52 G HN 0.718 nan 8.290 nan 0.000 0.522 53 R N 0.405 120.901 120.500 -0.007 0.000 2.441 53 R HA 0.582 4.922 4.340 -0.000 0.000 0.284 53 R C 0.274 176.580 176.300 0.010 0.000 1.070 53 R CA -0.661 55.430 56.100 -0.015 0.000 1.047 53 R CB 0.203 30.480 30.300 -0.038 0.000 1.016 53 R HN 0.227 nan 8.270 nan 0.000 0.477 54 I N 4.687 125.245 120.570 -0.019 0.000 2.322 54 I HA 0.035 4.205 4.170 -0.000 0.000 0.292 54 I C 0.033 176.123 176.117 -0.046 0.000 1.060 54 I CA 0.056 61.343 61.300 -0.021 0.000 1.309 54 I CB 1.251 39.222 38.000 -0.048 0.000 1.415 54 I HN 0.634 nan 8.210 nan 0.000 0.492 55 D N 4.798 125.165 120.400 -0.054 0.000 2.398 55 D HA 0.234 4.874 4.640 -0.000 0.000 0.210 55 D C 0.589 176.795 176.300 -0.157 0.000 1.094 55 D CA 0.299 54.234 54.000 -0.107 0.000 0.839 55 D CB 1.283 42.010 40.800 -0.121 0.000 0.963 55 D HN 0.661 nan 8.370 nan 0.000 0.506 56 G N 0.256 108.965 108.800 -0.152 0.000 2.718 56 G HA2 0.508 4.468 3.960 -0.000 0.000 0.295 56 G HA3 0.508 4.468 3.960 -0.000 0.000 0.295 56 G C -1.964 172.949 174.900 0.022 0.000 1.421 56 G CA -0.665 44.363 45.100 -0.120 0.000 0.902 56 G HN -0.040 nan 8.290 nan 0.000 0.501 57 F N 1.256 121.120 119.950 -0.144 0.000 2.650 57 F HA 0.674 5.201 4.527 -0.000 0.000 0.310 57 F C -1.725 174.024 175.800 -0.086 0.000 1.112 57 F CA -0.849 57.084 58.000 -0.112 0.000 0.986 57 F CB 2.053 40.981 39.000 -0.120 0.000 1.285 57 F HN 0.491 nan 8.300 nan 0.000 0.440 58 V N 4.325 123.767 119.914 -0.787 0.000 2.531 58 V HA 0.544 4.663 4.120 -0.000 0.000 0.301 58 V C -0.798 174.642 176.094 -1.090 0.000 1.034 58 V CA -0.656 61.214 62.300 -0.718 0.000 0.865 58 V CB 1.940 33.568 31.823 -0.325 0.000 0.995 58 V HN 0.880 nan 8.190 nan 0.000 0.424 59 S N 3.510 118.706 115.700 -0.840 0.000 2.489 59 S HA 0.955 5.425 4.470 -0.000 0.000 0.291 59 S C -0.241 174.352 174.600 -0.011 0.000 1.151 59 S CA -0.228 57.761 58.200 -0.351 0.000 1.082 59 S CB 2.014 65.183 63.200 -0.051 0.000 1.019 59 S HN 1.467 nan 8.310 nan 0.000 0.492 60 A N 1.599 124.487 122.820 0.114 0.000 2.599 60 A HA 0.869 5.189 4.320 -0.000 0.000 0.290 60 A C -1.694 176.034 177.584 0.239 0.000 1.101 60 A CA -1.101 50.996 52.037 0.099 0.000 0.674 60 A CB 0.956 19.959 19.000 0.005 0.000 1.277 60 A HN 1.676 nan 8.150 nan 0.000 0.419 61 Y N -1.789 118.607 120.300 0.159 0.000 2.604 61 Y HA 0.684 5.234 4.550 -0.000 0.000 0.331 61 Y C -1.227 174.780 175.900 0.179 0.000 1.158 61 Y CA -1.345 56.845 58.100 0.150 0.000 1.056 61 Y CB 0.651 39.112 38.460 0.002 0.000 1.330 61 Y HN 0.594 nan 8.280 nan 0.000 0.457 62 L N 3.392 124.812 121.223 0.330 0.000 2.397 62 L HA 0.314 4.654 4.340 -0.000 0.000 0.271 62 L C -0.059 176.992 176.870 0.302 0.000 1.148 62 L CA -0.645 54.339 54.840 0.240 0.000 0.825 62 L CB 0.680 42.863 42.059 0.206 0.000 1.117 62 L HN 0.588 nan 8.230 nan 0.000 0.456 63 L N 4.684 126.035 121.223 0.213 0.000 2.410 63 L HA 0.093 4.433 4.340 -0.000 0.000 0.273 63 L C -1.323 175.642 176.870 0.159 0.000 1.144 63 L CA -1.477 53.485 54.840 0.204 0.000 0.863 63 L CB 0.687 42.818 42.059 0.119 0.000 1.140 63 L HN 0.417 nan 8.230 nan 0.000 0.463 64 P HA -0.153 nan 4.420 nan 0.000 0.216 64 P C 1.347 178.685 177.300 0.063 0.000 1.150 64 P CA 1.258 64.413 63.100 0.092 0.000 0.837 64 P CB 0.131 31.866 31.700 0.059 0.000 0.786 65 T N -4.886 109.698 114.554 0.050 0.000 3.081 65 T HA 0.171 4.520 4.350 -0.000 0.000 0.250 65 T C 0.897 175.619 174.700 0.037 0.000 1.100 65 T CA 0.027 62.146 62.100 0.031 0.000 1.038 65 T CB -0.160 68.715 68.868 0.012 0.000 0.962 65 T HN 0.018 nan 8.240 nan 0.000 0.516 66 R N 1.244 121.778 120.500 0.057 0.000 2.684 66 R HA 0.232 4.572 4.340 -0.000 0.000 0.252 66 R C -2.476 173.881 176.300 0.094 0.000 1.628 66 R CA -1.250 54.888 56.100 0.064 0.000 1.622 66 R CB 1.224 31.557 30.300 0.056 0.000 1.418 66 R HN 0.159 nan 8.270 nan 0.000 0.697 67 P HA -0.150 nan 4.420 nan 0.000 0.230 67 P C 0.305 177.684 177.300 0.132 0.000 1.158 67 P CA 1.074 64.244 63.100 0.116 0.000 0.769 67 P CB 0.230 31.990 31.700 0.100 0.000 0.807 68 D N -0.582 119.896 120.400 0.130 0.000 2.363 68 D HA -0.010 4.630 4.640 -0.000 0.000 0.226 68 D C 0.318 176.730 176.300 0.186 0.000 1.020 68 D CA 0.196 54.289 54.000 0.156 0.000 0.892 68 D CB -0.075 40.813 40.800 0.146 0.000 0.900 68 D HN 0.050 nan 8.370 nan 0.000 0.531 69 V N 1.687 121.705 119.914 0.174 0.000 2.398 69 V HA 0.222 4.342 4.120 -0.000 0.000 0.286 69 V C -0.288 175.904 176.094 0.162 0.000 1.026 69 V CA -1.050 61.363 62.300 0.188 0.000 0.868 69 V CB 1.742 33.660 31.823 0.158 0.000 0.982 69 V HN 0.053 nan 8.190 nan 0.000 0.443 70 L N 5.913 127.230 121.223 0.156 0.000 2.264 70 L HA 0.562 4.902 4.340 -0.000 0.000 0.289 70 L C -0.850 176.046 176.870 0.045 0.000 1.044 70 L CA 0.091 54.992 54.840 0.101 0.000 0.807 70 L CB 0.796 42.912 42.059 0.095 0.000 1.192 70 L HN 0.554 nan 8.230 nan 0.000 0.425 71 F N 5.675 125.498 119.950 -0.213 0.000 2.404 71 F HA 0.574 5.100 4.527 -0.000 0.000 0.354 71 F C -0.584 175.014 175.800 -0.337 0.000 1.122 71 F CA -0.553 57.250 58.000 -0.328 0.000 1.080 71 F CB 1.262 39.932 39.000 -0.549 0.000 1.131 71 F HN 0.213 nan 8.300 nan 0.000 0.471 72 V N 8.049 127.441 119.914 -0.869 0.000 2.383 72 V HA 0.017 4.137 4.120 -0.000 0.000 0.275 72 V C 0.102 175.933 176.094 -0.439 0.000 1.036 72 V CA -0.409 61.633 62.300 -0.430 0.000 0.889 72 V CB 1.085 32.799 31.823 -0.182 0.000 0.985 72 V HN 1.008 nan 8.190 nan 0.000 0.459 73 W N 4.260 125.447 121.300 -0.188 0.000 2.587 73 W HA 0.178 4.838 4.660 -0.000 0.000 0.307 73 W C 0.604 177.140 176.519 0.029 0.000 1.138 73 W CA 0.662 58.043 57.345 0.061 0.000 1.450 73 W CB 0.237 29.857 29.460 0.265 0.000 1.149 73 W HN 0.476 nan 8.180 nan 0.000 0.512 74 Q N 0.082 119.937 119.800 0.091 0.000 2.389 74 Q HA 0.459 4.799 4.340 -0.000 0.000 0.277 74 Q C -1.586 174.389 176.000 -0.041 0.000 1.082 74 Q CA -0.734 55.072 55.803 0.005 0.000 0.810 74 Q CB 3.304 31.995 28.738 -0.078 0.000 1.374 74 Q HN -0.309 nan 8.270 nan 0.000 0.422 75 V N 1.225 121.142 119.914 0.004 0.000 2.407 75 V HA 0.691 4.811 4.120 -0.000 0.000 0.291 75 V C -0.864 175.214 176.094 -0.026 0.000 1.018 75 V CA -0.598 61.673 62.300 -0.047 0.000 0.842 75 V CB 1.435 33.229 31.823 -0.049 0.000 0.996 75 V HN 0.810 nan 8.190 nan 0.000 0.426 76 A N 5.016 127.825 122.820 -0.019 0.000 2.304 76 A HA 0.872 5.191 4.320 -0.000 0.000 0.314 76 A C -0.902 176.660 177.584 -0.037 0.000 1.187 76 A CA -0.518 51.513 52.037 -0.009 0.000 0.810 76 A CB 1.454 20.474 19.000 0.033 0.000 1.183 76 A HN 0.661 nan 8.150 nan 0.000 0.487 77 V N 4.210 124.090 119.914 -0.057 0.000 2.483 77 V HA 0.244 4.364 4.120 -0.000 0.000 0.297 77 V C 0.046 176.116 176.094 -0.039 0.000 1.027 77 V CA -0.695 61.565 62.300 -0.067 0.000 0.855 77 V CB 1.406 33.179 31.823 -0.084 0.000 0.995 77 V HN 0.983 nan 8.190 nan 0.000 0.424 78 H N 3.165 122.176 119.070 -0.098 0.000 2.871 78 H HA 0.033 4.589 4.556 -0.000 0.000 0.355 78 H C 1.533 176.837 175.328 -0.041 0.000 1.092 78 H CA 0.885 56.893 56.048 -0.068 0.000 1.420 78 H CB 1.640 31.363 29.762 -0.066 0.000 1.400 78 H HN 0.830 nan 8.280 nan 0.000 0.604 79 S N 4.346 119.934 115.700 -0.188 0.000 2.440 79 S HA -0.235 4.235 4.470 -0.000 0.000 0.240 79 S C 1.778 176.484 174.600 0.178 0.000 1.014 79 S CA 1.307 59.505 58.200 -0.003 0.000 0.980 79 S CB -0.228 62.928 63.200 -0.074 0.000 0.775 79 S HN 0.818 nan 8.310 nan 0.000 0.499 80 R N 1.188 121.946 120.500 0.430 0.000 2.276 80 R HA 0.356 4.696 4.340 -0.000 0.000 0.203 80 R C 1.588 178.001 176.300 0.187 0.000 1.017 80 R CA 0.843 57.081 56.100 0.230 0.000 1.010 80 R CB -0.342 30.029 30.300 0.119 0.000 0.900 80 R HN 0.417 nan 8.270 nan 0.000 0.469 81 A N 1.244 124.166 122.820 0.170 0.000 2.500 81 A HA 0.262 4.582 4.320 -0.000 0.000 0.267 81 A C 0.018 177.730 177.584 0.214 0.000 1.290 81 A CA -0.647 51.465 52.037 0.124 0.000 0.928 81 A CB 0.014 18.928 19.000 -0.144 0.000 1.066 81 A HN 0.149 nan 8.150 nan 0.000 0.516 82 R N -0.798 119.807 120.500 0.176 0.000 2.594 82 R HA 0.397 4.737 4.340 -0.000 0.000 0.272 82 R C 1.145 177.528 176.300 0.138 0.000 1.074 82 R CA 0.909 57.081 56.100 0.121 0.000 1.105 82 R CB 0.306 30.642 30.300 0.059 0.000 1.008 82 R HN 0.672 nan 8.270 nan 0.000 0.472 83 G N 1.300 110.137 108.800 0.062 0.000 2.137 83 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.237 83 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.237 83 G C 0.024 174.863 174.900 -0.102 0.000 1.002 83 G CA 0.252 45.338 45.100 -0.024 0.000 0.702 83 G HN 0.811 nan 8.290 nan 0.000 0.515 84 H N -0.849 118.230 119.070 0.015 0.000 3.058 84 H HA 0.352 4.908 4.556 -0.000 0.000 0.266 84 H C 1.491 176.818 175.328 -0.002 0.000 1.135 84 H CA -0.043 56.025 56.048 0.033 0.000 1.174 84 H CB 0.459 30.272 29.762 0.084 0.000 1.581 84 H HN 0.401 nan 8.280 nan 0.000 0.553 85 R N 0.648 121.184 120.500 0.060 0.000 3.484 85 R HA -0.217 4.122 4.340 -0.000 0.000 0.260 85 R C 0.617 176.907 176.300 -0.017 0.000 1.053 85 R CA 0.266 56.369 56.100 0.005 0.000 0.703 85 R CB -1.743 28.552 30.300 -0.008 0.000 1.089 85 R HN 0.444 nan 8.270 nan 0.000 0.459 86 L N -1.054 120.153 121.223 -0.025 0.000 2.131 86 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 86 L C 2.556 179.349 176.870 -0.127 0.000 1.092 86 L CA 1.900 56.681 54.840 -0.098 0.000 0.759 86 L CB -0.480 41.460 42.059 -0.198 0.000 0.903 86 L HN 0.625 nan 8.230 nan 0.000 0.435 87 G N -0.334 108.385 108.800 -0.134 0.000 2.421 87 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 87 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 87 G C 1.678 176.454 174.900 -0.206 0.000 1.171 87 G CA 0.546 45.535 45.100 -0.185 0.000 0.775 87 G HN 0.274 nan 8.290 nan 0.000 0.543 88 R N 0.727 121.124 120.500 -0.172 0.000 2.090 88 R HA 0.307 4.647 4.340 -0.000 0.000 0.228 88 R C 1.981 178.219 176.300 -0.105 0.000 1.110 88 R CA 0.521 56.528 56.100 -0.156 0.000 0.973 88 R CB -0.355 29.875 30.300 -0.116 0.000 0.869 88 R HN 0.400 nan 8.270 nan 0.000 0.440 92 G N -0.055 108.706 108.800 -0.065 0.000 2.440 92 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.218 92 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.218 92 G C 1.245 176.119 174.900 -0.043 0.000 1.154 92 G CA 1.334 46.393 45.100 -0.069 0.000 0.767 92 G HN 0.426 nan 8.290 nan 0.000 0.552 93 H N 0.780 119.799 119.070 -0.086 0.000 2.352 93 H HA -0.010 4.546 4.556 -0.000 0.000 0.299 93 H C 2.641 177.931 175.328 -0.064 0.000 1.097 93 H CA 1.547 57.553 56.048 -0.071 0.000 1.311 93 H CB -0.049 29.669 29.762 -0.073 0.000 1.377 93 H HN 0.363 nan 8.280 nan 0.000 0.504 94 I N 0.524 121.132 120.570 0.063 0.000 2.179 94 I HA -0.289 3.880 4.170 -0.000 0.000 0.242 94 I C 2.651 178.736 176.117 -0.054 0.000 1.088 94 I CA 0.818 62.131 61.300 0.021 0.000 1.357 94 I CB -0.237 37.778 38.000 0.025 0.000 1.051 94 I HN 0.187 nan 8.210 nan 0.000 0.409 95 L N 0.234 121.401 121.223 -0.094 0.000 2.275 95 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 95 L C 2.050 178.818 176.870 -0.169 0.000 1.119 95 L CA 1.210 55.956 54.840 -0.157 0.000 0.790 95 L CB -0.383 41.522 42.059 -0.257 0.000 0.919 95 L HN 0.283 nan 8.230 nan 0.000 0.443 96 E N -0.448 119.652 120.200 -0.167 0.000 2.478 96 E HA 0.022 4.372 4.350 -0.000 0.000 0.194 96 E C 0.393 176.897 176.600 -0.160 0.000 1.045 96 E CA -0.209 56.089 56.400 -0.170 0.000 0.868 96 E CB 0.291 29.888 29.700 -0.172 0.000 0.885 96 E HN 0.413 nan 8.360 nan 0.000 0.505 97 R N 1.202 121.614 120.500 -0.146 0.000 2.694 97 R HA 0.020 4.359 4.340 -0.000 0.000 0.268 97 R C 1.292 177.541 176.300 -0.086 0.000 1.061 97 R CA 0.039 56.076 56.100 -0.104 0.000 1.133 97 R CB 0.419 30.690 30.300 -0.049 0.000 1.020 97 R HN 0.126 nan 8.270 nan 0.000 0.475 98 Q N 1.495 121.250 119.800 -0.074 0.000 2.170 98 Q HA -0.212 4.127 4.340 -0.000 0.000 0.203 98 Q C 0.791 176.736 176.000 -0.092 0.000 0.976 98 Q CA 1.711 57.461 55.803 -0.088 0.000 0.858 98 Q CB 0.254 28.949 28.738 -0.071 0.000 0.907 98 Q HN 0.517 nan 8.270 nan 0.000 0.433 99 E N -1.009 119.157 120.200 -0.056 0.000 2.265 99 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 99 E C 1.199 177.789 176.600 -0.017 0.000 0.996 99 E CA 0.877 57.256 56.400 -0.035 0.000 0.832 99 E CB 0.046 29.747 29.700 0.002 0.000 0.756 99 E HN 0.281 nan 8.360 nan 0.000 0.491 100 C N 0.951 120.229 119.300 -0.037 0.000 2.778 100 C HA 0.194 4.654 4.460 -0.000 0.000 0.294 100 C C 1.913 176.856 174.990 -0.078 0.000 1.331 100 C CA -0.599 58.402 59.018 -0.028 0.000 1.741 100 C CB -1.024 26.698 27.740 -0.031 0.000 2.106 100 C HN 0.452 nan 8.230 nan 0.000 0.603 101 R N 0.707 121.110 120.500 -0.161 0.000 2.200 101 R HA -0.130 4.209 4.340 -0.000 0.000 0.234 101 R C 0.674 176.821 176.300 -0.256 0.000 1.127 101 R CA 1.608 57.556 56.100 -0.253 0.000 0.989 101 R CB -0.683 29.395 30.300 -0.369 0.000 0.869 101 R HN 0.631 nan 8.270 nan 0.000 0.459 102 H N 0.002 119.086 119.070 0.022 0.000 2.520 102 H HA 0.282 4.838 4.556 -0.000 0.000 0.284 102 H C -0.433 174.929 175.328 0.058 0.000 1.037 102 H CA -0.690 55.380 56.048 0.036 0.000 1.168 102 H CB 0.926 30.710 29.762 0.035 0.000 1.497 102 H HN -0.108 nan 8.280 nan 0.000 0.547 103 V N 2.069 122.067 119.914 0.140 0.000 2.521 103 V HA -0.002 4.118 4.120 -0.000 0.000 0.286 103 V C 1.314 177.530 176.094 0.204 0.000 1.034 103 V CA 0.551 62.948 62.300 0.162 0.000 1.045 103 V CB 1.260 33.164 31.823 0.134 0.000 0.974 103 V HN 0.524 nan 8.190 nan 0.000 0.480 104 R N 3.198 123.789 120.500 0.152 0.000 2.344 104 R HA 0.210 4.550 4.340 -0.000 0.000 0.209 104 R C 0.190 176.225 176.300 -0.442 0.000 0.886 104 R CA 0.044 56.116 56.100 -0.046 0.000 1.040 104 R CB 0.473 30.712 30.300 -0.102 0.000 1.114 104 R HN 0.815 nan 8.270 nan 0.000 0.547 105 H N -0.088 119.059 119.070 0.129 0.000 2.961 105 H HA 0.297 4.853 4.556 -0.000 0.000 0.371 105 H C -1.589 173.835 175.328 0.160 0.000 1.190 105 H CA -0.777 55.261 56.048 -0.016 0.000 1.138 105 H CB 2.194 31.933 29.762 -0.039 0.000 1.816 105 H HN 0.032 nan 8.280 nan 0.000 0.551 106 L N 1.430 122.804 121.223 0.252 0.000 2.346 106 L HA 0.452 4.792 4.340 -0.000 0.000 0.276 106 L C -0.641 176.256 176.870 0.045 0.000 1.006 106 L CA -0.435 54.528 54.840 0.206 0.000 0.817 106 L CB 1.635 43.887 42.059 0.321 0.000 1.272 106 L HN 0.621 nan 8.230 nan 0.000 0.421 107 E N 2.346 122.507 120.200 -0.065 0.000 2.288 107 E HA 0.580 4.930 4.350 -0.000 0.000 0.268 107 E C -1.406 174.827 176.600 -0.612 0.000 0.885 107 E CA -0.592 55.715 56.400 -0.154 0.000 0.767 107 E CB 2.645 32.422 29.700 0.129 0.000 1.220 107 E HN 0.571 nan 8.360 nan 0.000 0.427 108 T N 0.148 114.309 114.554 -0.654 0.000 2.749 108 T HA 0.368 4.717 4.350 -0.000 0.000 0.310 108 T C -1.549 172.820 174.700 -0.551 0.000 1.496 108 T CA -0.582 60.941 62.100 -0.962 0.000 1.006 108 T CB 1.551 69.732 68.868 -1.144 0.000 1.457 108 T HN 0.534 nan 8.240 nan 0.000 0.497 109 T N -0.073 114.208 114.554 -0.454 0.000 2.855 109 T HA 0.715 5.065 4.350 -0.000 0.000 0.281 109 T C -0.189 174.350 174.700 -0.269 0.000 1.007 109 T CA -0.669 61.218 62.100 -0.356 0.000 1.009 109 T CB 1.126 69.702 68.868 -0.486 0.000 0.983 109 T HN 0.969 nan 8.240 nan 0.000 0.455 110 V N 0.188 119.985 119.914 -0.195 0.000 2.350 110 V HA 0.936 5.055 4.120 -0.000 0.000 0.285 110 V C 0.252 176.308 176.094 -0.063 0.000 1.014 110 V CA -0.289 61.949 62.300 -0.103 0.000 0.831 110 V CB 0.522 32.303 31.823 -0.069 0.000 1.000 110 V HN 1.343 nan 8.190 nan 0.000 0.433 111 G N 3.908 112.691 108.800 -0.029 0.000 3.022 111 G HA2 0.726 4.686 3.960 -0.000 0.000 0.284 111 G HA3 0.726 4.686 3.960 -0.000 0.000 0.284 111 G C -2.208 172.712 174.900 0.033 0.000 1.375 111 G CA -0.989 44.117 45.100 0.009 0.000 0.902 111 G HN 0.397 nan 8.290 nan 0.000 0.538 112 P HA -0.176 nan 4.420 nan 0.000 0.216 112 P C 1.108 178.434 177.300 0.043 0.000 1.157 112 P CA 2.159 65.288 63.100 0.048 0.000 0.880 112 P CB -0.075 31.660 31.700 0.058 0.000 0.791 113 D N -2.200 118.231 120.400 0.051 0.000 2.310 113 D HA -0.119 4.521 4.640 -0.000 0.000 0.212 113 D C 0.726 177.051 176.300 0.042 0.000 0.965 113 D CA 0.756 54.786 54.000 0.050 0.000 0.879 113 D CB -0.682 40.159 40.800 0.068 0.000 0.921 113 D HN 0.035 nan 8.370 nan 0.000 0.510 114 N N -0.319 118.406 118.700 0.041 0.000 2.697 114 N HA 0.117 4.856 4.740 -0.000 0.000 0.253 114 N C -0.142 175.394 175.510 0.043 0.000 1.604 114 N CA -0.186 52.889 53.050 0.042 0.000 0.772 114 N CB 0.783 39.304 38.487 0.057 0.000 1.267 114 N HN -0.008 nan 8.380 nan 0.000 0.510 115 Q N 0.257 120.077 119.800 0.033 0.000 2.245 115 Q HA 0.252 4.592 4.340 -0.000 0.000 0.201 115 Q C 1.680 177.702 176.000 0.036 0.000 0.955 115 Q CA 1.309 57.131 55.803 0.032 0.000 0.870 115 Q CB 0.218 28.972 28.738 0.026 0.000 0.945 115 Q HN 0.563 nan 8.270 nan 0.000 0.461 116 A N -0.707 122.130 122.820 0.029 0.000 2.125 116 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 116 A C 2.105 179.710 177.584 0.035 0.000 1.156 116 A CA 1.424 53.474 52.037 0.021 0.000 0.671 116 A CB -0.403 18.599 19.000 0.004 0.000 0.794 116 A HN 0.286 nan 8.150 nan 0.000 0.459 117 S N -0.932 114.813 115.700 0.075 0.000 2.402 117 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 117 S C 2.019 176.767 174.600 0.247 0.000 1.021 117 S CA 1.122 59.421 58.200 0.164 0.000 0.974 117 S CB -0.284 63.070 63.200 0.257 0.000 0.800 117 S HN 0.693 nan 8.310 nan 0.000 0.484 118 R N 1.000 121.593 120.500 0.156 0.000 2.112 118 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 118 R C 2.443 178.814 176.300 0.118 0.000 1.137 118 R CA 1.759 57.941 56.100 0.137 0.000 0.944 118 R CB -0.143 30.198 30.300 0.069 0.000 0.857 118 R HN 0.298 nan 8.270 nan 0.000 0.435 119 R N -0.894 119.641 120.500 0.059 0.000 2.073 119 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 119 R C 2.365 178.655 176.300 -0.018 0.000 1.134 119 R CA 2.076 58.188 56.100 0.020 0.000 0.952 119 R CB -0.576 29.726 30.300 0.002 0.000 0.850 119 R HN 0.294 nan 8.270 nan 0.000 0.433 120 T N 0.889 115.400 114.554 -0.072 0.000 2.597 120 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 120 T C 1.540 176.060 174.700 -0.299 0.000 1.053 120 T CA 1.800 63.758 62.100 -0.236 0.000 1.165 120 T CB -0.373 68.258 68.868 -0.396 0.000 0.863 120 T HN 0.099 nan 8.240 nan 0.000 0.427 121 F N 1.307 121.242 119.950 -0.024 0.000 2.206 121 F HA 0.195 4.721 4.527 -0.000 0.000 0.298 121 F C 2.659 178.458 175.800 -0.002 0.000 1.090 121 F CA 0.571 58.562 58.000 -0.017 0.000 1.323 121 F CB -0.847 38.134 39.000 -0.032 0.000 1.028 121 F HN 0.129 nan 8.300 nan 0.000 0.492 122 A N 0.242 123.160 122.820 0.164 0.000 1.930 122 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 122 A C 2.547 180.162 177.584 0.053 0.000 1.175 122 A CA 1.679 53.773 52.037 0.096 0.000 0.627 122 A CB -1.554 17.487 19.000 0.068 0.000 0.815 122 A HN 0.391 nan 8.150 nan 0.000 0.443 123 G N 0.033 108.846 108.800 0.021 0.000 2.433 123 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 123 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 123 G C 1.520 176.419 174.900 -0.002 0.000 1.186 123 G CA 1.189 46.287 45.100 -0.004 0.000 0.779 123 G HN 0.517 nan 8.290 nan 0.000 0.543 124 L N 1.408 122.622 121.223 -0.016 0.000 2.013 124 L HA -0.015 4.324 4.340 -0.000 0.000 0.212 124 L C 3.110 180.024 176.870 0.072 0.000 1.073 124 L CA 2.469 57.311 54.840 0.003 0.000 0.753 124 L CB -0.648 41.391 42.059 -0.033 0.000 0.890 124 L HN 0.253 nan 8.230 nan 0.000 0.432 125 A N -0.466 122.418 122.820 0.107 0.000 1.883 125 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 125 A C 2.369 179.986 177.584 0.055 0.000 1.186 125 A CA 1.826 53.929 52.037 0.111 0.000 0.624 125 A CB -1.737 17.317 19.000 0.090 0.000 0.822 125 A HN 0.568 nan 8.150 nan 0.000 0.444 126 G N -0.059 108.759 108.800 0.030 0.000 2.446 126 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 126 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 126 G C 1.296 176.199 174.900 0.005 0.000 1.168 126 G CA 0.993 46.096 45.100 0.005 0.000 0.771 126 G HN 0.630 nan 8.290 nan 0.000 0.551 127 E N 0.405 120.611 120.200 0.010 0.000 2.347 127 E HA -0.037 4.313 4.350 -0.000 0.000 0.196 127 E C 2.137 178.744 176.600 0.013 0.000 1.008 127 E CA 0.397 56.799 56.400 0.003 0.000 0.852 127 E CB -0.019 29.677 29.700 -0.007 0.000 0.783 127 E HN 0.405 nan 8.360 nan 0.000 0.505 128 R N -0.002 120.522 120.500 0.041 0.000 2.393 128 R HA 0.130 4.470 4.340 -0.000 0.000 0.244 128 R C 0.705 177.046 176.300 0.069 0.000 0.920 128 R CA 0.378 56.517 56.100 0.066 0.000 1.076 128 R CB 0.576 30.958 30.300 0.137 0.000 1.119 128 R HN 0.152 nan 8.270 nan 0.000 0.524 129 G N 1.478 110.292 108.800 0.024 0.000 2.356 129 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.296 129 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.296 129 G C -0.079 174.794 174.900 -0.045 0.000 1.022 129 G CA 0.520 45.607 45.100 -0.021 0.000 0.961 129 G HN 0.464 nan 8.290 nan 0.000 0.510 130 A N -0.687 122.117 122.820 -0.025 0.000 2.354 130 A HA 0.845 5.165 4.320 -0.000 0.000 0.321 130 A C 0.043 177.537 177.584 -0.151 0.000 1.125 130 A CA -0.688 51.307 52.037 -0.070 0.000 0.799 130 A CB 0.883 19.882 19.000 -0.001 0.000 1.293 130 A HN 0.547 nan 8.150 nan 0.000 0.452 131 H N -0.953 118.092 119.070 -0.042 0.000 2.615 131 H HA 0.457 5.013 4.556 -0.000 0.000 0.363 131 H C -0.161 175.150 175.328 -0.027 0.000 1.148 131 H CA 0.486 56.518 56.048 -0.026 0.000 1.401 131 H CB 1.218 30.964 29.762 -0.027 0.000 1.461 131 H HN 0.428 nan 8.280 nan 0.000 0.588 132 V N 2.031 122.012 119.914 0.111 0.000 2.656 132 V HA 0.609 4.729 4.120 -0.000 0.000 0.307 132 V C -0.853 175.272 176.094 0.051 0.000 1.051 132 V CA -0.279 62.060 62.300 0.065 0.000 0.893 132 V CB 1.693 33.550 31.823 0.058 0.000 0.999 132 V HN 1.020 nan 8.190 nan 0.000 0.426 133 S N 4.348 120.060 115.700 0.021 0.000 2.595 133 S HA 0.755 5.225 4.470 -0.000 0.000 0.281 133 S C -1.074 173.519 174.600 -0.011 0.000 1.117 133 S CA -0.881 57.322 58.200 0.005 0.000 0.873 133 S CB 2.258 65.454 63.200 -0.007 0.000 1.108 133 S HN 0.762 nan 8.310 nan 0.000 0.477 134 E N 0.714 120.908 120.200 -0.010 0.000 2.238 134 E HA 0.497 4.847 4.350 -0.000 0.000 0.267 134 E C -0.981 175.612 176.600 -0.012 0.000 0.887 134 E CA -0.785 55.605 56.400 -0.016 0.000 0.769 134 E CB 2.014 31.706 29.700 -0.012 0.000 1.187 134 E HN 0.737 nan 8.360 nan 0.000 0.416 135 Q N 0.897 120.691 119.800 -0.010 0.000 2.456 135 Q HA 0.544 4.884 4.340 -0.000 0.000 0.284 135 Q C -2.896 173.103 176.000 -0.001 0.000 1.061 135 Q CA -2.573 53.225 55.803 -0.008 0.000 0.799 135 Q CB 1.822 30.549 28.738 -0.018 0.000 1.445 135 Q HN 0.129 nan 8.270 nan 0.000 0.411 136 P HA -0.007 nan 4.420 nan 0.000 0.264 136 P C -0.310 176.973 177.300 -0.028 0.000 1.193 136 P CA -0.068 63.037 63.100 0.007 0.000 0.763 136 P CB 0.194 31.917 31.700 0.038 0.000 0.810 137 F N 4.808 124.574 119.950 -0.307 0.000 2.134 137 F HA -0.019 4.508 4.527 -0.000 0.000 0.299 137 F C 0.754 176.351 175.800 -0.339 0.000 1.097 137 F CA 1.446 59.176 58.000 -0.450 0.000 1.264 137 F CB -0.119 38.432 39.000 -0.749 0.000 1.001 137 F HN 0.297 nan 8.300 nan 0.000 0.479 154 L N 4.561 125.709 121.223 -0.125 0.000 2.289 154 L HA 0.714 5.053 4.340 -0.000 0.000 0.285 154 L C -0.465 176.332 176.870 -0.122 0.000 1.049 154 L CA -0.353 54.407 54.840 -0.133 0.000 0.804 154 L CB 0.996 42.924 42.059 -0.218 0.000 1.195 154 L HN 0.848 nan 8.230 nan 0.000 0.428 155 R N 5.399 125.861 120.500 -0.064 0.000 2.451 155 R HA 0.565 4.905 4.340 -0.000 0.000 0.307 155 R C -1.405 174.887 176.300 -0.014 0.000 0.965 155 R CA -0.451 55.624 56.100 -0.042 0.000 0.865 155 R CB 1.116 31.384 30.300 -0.054 0.000 1.174 155 R HN 0.659 nan 8.270 nan 0.000 0.455 156 I N 4.290 124.858 120.570 -0.003 0.000 2.336 156 I HA 0.670 4.840 4.170 -0.000 0.000 0.292 156 I C 0.633 176.608 176.117 -0.237 0.000 0.991 156 I CA -0.113 61.165 61.300 -0.037 0.000 1.227 156 I CB 1.865 39.910 38.000 0.075 0.000 1.366 156 I HN 0.911 nan 8.210 nan 0.000 0.466 157 G N 7.046 115.675 108.800 -0.285 0.000 2.340 157 G HA2 0.073 4.033 3.960 -0.000 0.000 0.282 157 G HA3 0.073 4.033 3.960 -0.000 0.000 0.282 157 G C -3.271 171.565 174.900 -0.107 0.000 1.312 157 G CA -0.888 43.874 45.100 -0.564 0.000 0.942 157 G HN 0.361 nan 8.290 nan 0.000 0.495 158 P HA 0.510 nan 4.420 nan 0.000 0.274 158 P C -0.420 176.622 177.300 -0.430 0.000 1.231 158 P CA -0.114 62.685 63.100 -0.500 0.000 0.790 158 P CB 0.539 32.090 31.700 -0.248 0.000 0.951 159 F N 0.000 119.847 119.950 -0.171 0.000 2.286 159 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 159 F CA 0.000 57.953 58.000 -0.078 0.000 1.383 159 F CB 0.000 38.959 39.000 -0.069 0.000 1.145 159 F HN 0.000 nan 8.300 nan 0.000 0.574