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 1a9c_1_B DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTS EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 2 S N -1.296 114.406 115.700 0.005 0.000 6.434 2 S HA 0.077 nan 4.470 nan 0.000 0.095 2 S C -1.395 173.213 174.600 0.013 0.000 1.248 2 S CA 0.050 58.256 58.200 0.010 0.000 1.312 2 S CB 0.571 63.776 63.200 0.008 0.000 1.909 2 S HN -0.399 7.912 8.310 0.002 0.000 0.583 3 L N 3.319 124.543 121.223 0.002 0.000 2.350 3 L HA 0.182 nan 4.340 nan 0.000 0.275 3 L C -0.088 176.772 176.870 -0.017 0.000 1.099 3 L CA -0.101 54.737 54.840 -0.004 0.000 0.808 3 L CB 0.730 42.767 42.059 -0.037 0.000 1.149 3 L HN -0.194 8.033 8.230 -0.006 0.000 0.442 4 S N 3.760 119.453 115.700 -0.012 0.000 2.608 4 S HA 0.040 nan 4.470 nan 0.000 0.261 4 S C 0.688 175.259 174.600 -0.048 0.000 1.314 4 S CA -0.147 58.045 58.200 -0.013 0.000 0.992 4 S CB 1.394 64.606 63.200 0.020 0.000 0.935 4 S HN 0.200 8.512 8.310 0.004 0.000 0.564 5 K N 2.411 122.790 120.400 -0.036 0.000 2.063 5 K HA -0.390 nan 4.320 nan 0.000 0.208 5 K C 2.331 178.881 176.600 -0.083 0.000 1.048 5 K CA 3.802 60.059 56.287 -0.049 0.000 0.928 5 K CB -0.282 32.202 32.500 -0.028 0.000 0.713 5 K HN 0.678 8.917 8.250 -0.018 0.000 0.442 6 E N -1.292 118.864 120.200 -0.073 0.000 2.038 6 E HA -0.302 nan 4.350 nan 0.000 0.195 6 E C 1.964 178.348 176.600 -0.360 0.000 1.000 6 E CA 3.103 59.435 56.400 -0.113 0.000 0.803 6 E CB -0.889 28.831 29.700 0.033 0.000 0.750 6 E HN 0.181 8.512 8.360 -0.033 0.009 0.448 7 A N -0.884 121.657 122.820 -0.466 0.000 1.873 7 A HA -0.359 nan 4.320 nan 0.000 0.218 7 A C 2.063 179.379 177.584 -0.447 0.000 1.193 7 A CA 3.056 54.678 52.037 -0.693 0.000 0.629 7 A CB -0.974 17.854 19.000 -0.287 0.000 0.826 7 A HN -0.552 7.449 8.150 -0.248 0.000 0.447 8 A N -1.704 120.957 122.820 -0.265 0.000 1.883 8 A HA -0.344 nan 4.320 nan 0.000 0.217 8 A C 2.080 179.561 177.584 -0.171 0.000 1.186 8 A CA 3.063 54.986 52.037 -0.190 0.000 0.624 8 A CB -0.839 18.092 19.000 -0.115 0.000 0.822 8 A HN -0.251 7.774 8.150 -0.207 0.000 0.444 9 L N -1.731 119.397 121.223 -0.159 0.000 1.989 9 L HA -0.506 nan 4.340 nan 0.000 0.211 9 L C 2.297 179.096 176.870 -0.118 0.000 1.071 9 L CA 3.401 58.169 54.840 -0.119 0.000 0.749 9 L CB -0.417 41.589 42.059 -0.089 0.000 0.890 9 L HN 0.026 8.161 8.230 -0.160 0.000 0.431 10 V N -1.025 118.799 119.914 -0.150 0.000 2.255 10 V HA -0.561 nan 4.120 nan 0.000 0.247 10 V C 1.942 178.035 176.094 -0.002 0.000 1.051 10 V CA 4.695 66.972 62.300 -0.038 0.000 1.018 10 V CB -1.053 30.746 31.823 -0.040 0.000 0.641 10 V HN 0.387 8.436 8.190 -0.234 0.000 0.445 11 H N -0.383 118.511 119.070 -0.293 0.000 2.319 11 H HA -0.466 nan 4.556 nan 0.000 0.297 11 H C 1.954 177.169 175.328 -0.190 0.000 1.097 11 H CA 3.884 59.681 56.048 -0.417 0.000 1.285 11 H CB -0.122 29.074 29.762 -0.942 0.000 1.368 11 H HN 0.193 8.315 8.280 -0.264 0.000 0.495 12 E N -1.027 118.973 120.200 -0.334 0.000 2.077 12 E HA -0.472 nan 4.350 nan 0.000 0.193 12 E C 2.295 178.772 176.600 -0.204 0.000 0.989 12 E CA 2.962 59.181 56.400 -0.302 0.000 0.800 12 E CB -0.157 29.442 29.700 -0.167 0.000 0.746 12 E HN -0.042 8.195 8.360 -0.206 0.000 0.452 13 A N 0.025 122.769 122.820 -0.126 0.000 1.883 13 A HA -0.283 nan 4.320 nan 0.000 0.217 13 A C 2.184 179.728 177.584 -0.068 0.000 1.186 13 A CA 3.239 55.232 52.037 -0.074 0.000 0.624 13 A CB -0.784 18.194 19.000 -0.037 0.000 0.822 13 A HN 0.085 8.166 8.150 -0.115 0.000 0.444 14 L N -2.357 118.836 121.223 -0.051 0.000 1.994 14 L HA -0.460 nan 4.340 nan 0.000 0.208 14 L C 2.440 179.273 176.870 -0.062 0.000 1.071 14 L CA 3.223 58.053 54.840 -0.017 0.000 0.745 14 L CB -0.468 41.648 42.059 0.095 0.000 0.892 14 L HN -0.113 8.094 8.230 -0.038 0.000 0.431 15 V N -1.142 118.677 119.914 -0.159 0.000 2.324 15 V HA -0.468 nan 4.120 nan 0.000 0.250 15 V C 2.412 178.445 176.094 -0.100 0.000 1.060 15 V CA 3.633 65.838 62.300 -0.159 0.000 1.042 15 V CB -1.234 30.413 31.823 -0.294 0.000 0.650 15 V HN -0.055 7.980 8.190 -0.259 0.000 0.450 16 A N 0.005 122.763 122.820 -0.102 0.000 1.908 16 A HA -0.252 nan 4.320 nan 0.000 0.218 16 A C 1.574 179.130 177.584 -0.047 0.000 1.181 16 A CA 2.859 54.854 52.037 -0.069 0.000 0.627 16 A CB -0.259 18.701 19.000 -0.067 0.000 0.818 16 A HN 0.337 8.409 8.150 -0.131 0.000 0.445 17 R N -3.021 117.454 120.500 -0.042 0.000 2.275 17 R HA 0.028 nan 4.340 nan 0.000 0.199 17 R C 0.626 176.913 176.300 -0.021 0.000 0.989 17 R CA -0.591 55.492 56.100 -0.028 0.000 1.016 17 R CB 0.182 30.467 30.300 -0.025 0.000 0.918 17 R HN -0.139 8.101 8.270 -0.050 0.000 0.473 18 G N -2.519 106.267 108.800 -0.024 0.000 2.147 18 G HA2 -0.344 nan 3.960 nan 0.000 0.244 18 G HA3 -0.344 nan 3.960 nan 0.000 0.244 18 G C -0.260 174.640 174.900 0.000 0.000 1.005 18 G CA 0.529 45.622 45.100 -0.012 0.000 0.713 18 G HN -0.172 7.907 8.290 -0.036 0.190 0.515 19 L N -1.923 119.302 121.223 0.002 0.000 2.700 19 L HA 0.179 nan 4.340 nan 0.000 0.234 19 L C -0.809 176.091 176.870 0.049 0.000 1.156 19 L CA -0.861 53.987 54.840 0.014 0.000 0.946 19 L CB 0.107 42.162 42.059 -0.006 0.000 1.216 19 L HN -0.233 7.963 8.230 -0.007 0.030 0.493 20 E N -2.381 117.860 120.200 0.068 0.000 2.374 20 E HA -0.047 nan 4.350 nan 0.000 0.260 20 E C -0.016 176.655 176.600 0.117 0.000 1.101 20 E CA -0.239 56.246 56.400 0.142 0.000 0.907 20 E CB 1.079 30.875 29.700 0.159 0.000 1.014 20 E HN -0.570 7.748 8.360 0.039 0.065 0.427 21 T N 4.660 119.301 114.554 0.146 0.000 2.901 21 T HA 0.193 nan 4.350 nan 0.000 0.301 21 T C -1.880 172.855 174.700 0.058 0.000 1.012 21 T CA -0.742 61.405 62.100 0.079 0.000 1.135 21 T CB -0.322 68.578 68.868 0.054 0.000 0.936 21 T HN 0.250 8.620 8.240 0.215 0.000 0.539 22 P HA -0.079 nan 4.420 nan 0.000 0.254 22 P C -1.444 175.858 177.300 0.003 0.000 1.186 22 P CA 0.489 63.594 63.100 0.008 0.000 0.868 22 P CB -0.178 31.513 31.700 -0.016 0.000 0.856 23 L N 2.929 124.168 121.223 0.026 0.000 2.381 23 L HA 0.312 nan 4.340 nan 0.000 0.268 23 L C -0.348 176.534 176.870 0.019 0.000 0.997 23 L CA -0.611 54.242 54.840 0.021 0.000 0.818 23 L CB 2.579 44.669 42.059 0.052 0.000 1.310 23 L HN 0.008 8.264 8.230 0.044 0.000 0.416 24 R N 3.316 123.818 120.500 0.002 0.000 2.474 24 R HA 0.431 nan 4.340 nan 0.000 0.295 24 R C -1.908 174.390 176.300 -0.002 0.000 0.980 24 R CA -2.647 53.450 56.100 -0.004 0.000 0.934 24 R CB 0.330 30.619 30.300 -0.019 0.000 1.101 24 R HN 0.222 8.488 8.270 -0.006 0.000 0.469 25 P HA 0.054 nan 4.420 nan 0.000 0.267 25 P C -1.788 175.500 177.300 -0.020 0.000 1.200 25 P CA -1.183 61.915 63.100 -0.003 0.000 0.772 25 P CB -0.093 31.604 31.700 -0.005 0.000 0.855 26 P HA -0.125 nan 4.420 nan 0.000 0.243 26 P C -0.059 177.212 177.300 -0.048 0.000 1.134 26 P CA 0.338 63.432 63.100 -0.010 0.000 1.109 26 P CB -0.523 31.184 31.700 0.012 0.000 1.140 27 V N 4.358 124.215 119.914 -0.094 0.000 2.311 27 V HA -0.352 nan 4.120 nan 0.000 0.259 27 V C 0.534 176.344 176.094 -0.472 0.000 1.086 27 V CA 2.005 64.150 62.300 -0.258 0.000 1.078 27 V CB -0.418 31.275 31.823 -0.216 0.000 0.668 27 V HN 0.693 8.846 8.190 -0.061 0.000 0.452 28 H N -5.091 113.991 119.070 0.020 0.000 3.046 28 H HA 0.200 nan 4.556 nan 0.000 0.361 28 H C -1.318 174.023 175.328 0.021 0.000 1.235 28 H CA -1.399 54.660 56.048 0.019 0.000 1.146 28 H CB 2.454 32.228 29.762 0.020 0.000 1.859 28 H HN -0.585 7.680 8.280 0.006 0.020 0.548 29 E N 2.742 123.039 120.200 0.162 0.000 1.800 29 E HA -0.120 nan 4.350 nan 0.000 0.262 29 E C -0.864 175.784 176.600 0.080 0.000 1.219 29 E CA 0.352 56.806 56.400 0.090 0.000 1.051 29 E CB -1.010 28.729 29.700 0.066 0.000 1.074 29 E HN 0.317 8.788 8.360 0.185 0.000 0.433 30 M N 3.573 123.222 119.600 0.082 0.000 2.300 30 M HA 0.082 nan 4.480 nan 0.000 0.348 30 M C -0.276 176.056 176.300 0.053 0.000 1.151 30 M CA -0.595 54.746 55.300 0.068 0.000 1.046 30 M CB 1.605 34.254 32.600 0.081 0.000 1.647 30 M HN -0.242 8.078 8.290 0.084 0.020 0.451 31 D N 3.094 123.520 120.400 0.043 0.000 2.362 31 D HA 0.083 nan 4.640 nan 0.000 0.242 31 D C 0.355 176.681 176.300 0.043 0.000 1.132 31 D CA 0.392 54.414 54.000 0.036 0.000 0.907 31 D CB 0.893 41.710 40.800 0.027 0.000 1.195 31 D HN -0.089 8.305 8.370 0.040 0.000 0.429 32 N N 1.762 120.487 118.700 0.041 0.000 2.289 32 N HA -0.369 nan 4.740 nan 0.000 0.184 32 N C 1.872 177.410 175.510 0.046 0.000 1.016 32 N CA 3.320 56.399 53.050 0.049 0.000 0.872 32 N CB -0.202 38.312 38.487 0.045 0.000 0.973 32 N HN 0.573 8.975 8.380 0.037 0.000 0.433 33 E N -1.982 118.239 120.200 0.034 0.000 2.077 33 E HA -0.288 nan 4.350 nan 0.000 0.193 33 E C 2.389 179.008 176.600 0.030 0.000 0.989 33 E CA 3.952 60.367 56.400 0.026 0.000 0.800 33 E CB -0.416 29.293 29.700 0.014 0.000 0.746 33 E HN 0.676 9.029 8.360 0.030 0.025 0.452 34 T N -2.289 112.285 114.554 0.034 0.000 2.857 34 T HA -0.101 nan 4.350 nan 0.000 0.266 34 T C 2.012 176.744 174.700 0.053 0.000 1.048 34 T CA 3.245 65.367 62.100 0.036 0.000 1.139 34 T CB -0.664 68.224 68.868 0.033 0.000 0.874 34 T HN -0.402 7.763 8.240 0.034 0.095 0.455 35 R N 1.727 122.266 120.500 0.065 0.000 2.073 35 R HA -0.382 nan 4.340 nan 0.000 0.234 35 R C 2.191 178.549 176.300 0.096 0.000 1.134 35 R CA 3.862 60.014 56.100 0.087 0.000 0.952 35 R CB -0.193 30.162 30.300 0.091 0.000 0.850 35 R HN 0.091 8.397 8.270 0.059 0.000 0.433 36 K N -0.655 119.794 120.400 0.080 0.000 2.009 36 K HA -0.376 nan 4.320 nan 0.000 0.210 36 K C 2.536 179.180 176.600 0.072 0.000 1.049 36 K CA 3.570 59.904 56.287 0.078 0.000 0.929 36 K CB -0.225 32.310 32.500 0.058 0.000 0.714 36 K HN 0.408 8.588 8.250 0.070 0.111 0.440 37 S N -0.072 115.661 115.700 0.056 0.000 2.383 37 S HA -0.304 nan 4.470 nan 0.000 0.229 37 S C 2.256 176.877 174.600 0.035 0.000 1.030 37 S CA 3.580 61.809 58.200 0.047 0.000 1.002 37 S CB -0.534 62.682 63.200 0.027 0.000 0.829 37 S HN -0.214 8.125 8.310 0.047 0.000 0.467 38 L N 2.088 123.338 121.223 0.045 0.000 2.056 38 L HA -0.284 nan 4.340 nan 0.000 0.207 38 L C 2.137 179.060 176.870 0.088 0.000 1.078 38 L CA 2.902 57.760 54.840 0.031 0.000 0.749 38 L CB -0.361 41.751 42.059 0.089 0.000 0.901 38 L HN -0.235 8.027 8.230 0.058 0.003 0.433 39 I N -0.656 120.009 120.570 0.159 0.000 2.179 39 I HA -0.617 nan 4.170 nan 0.000 0.242 39 I C 1.717 177.905 176.117 0.118 0.000 1.088 39 I CA 4.239 65.663 61.300 0.206 0.000 1.357 39 I CB -0.443 37.669 38.000 0.185 0.000 1.051 39 I HN 0.142 8.434 8.210 0.137 0.000 0.409 40 A N -1.415 121.441 122.820 0.059 0.000 1.933 40 A HA -0.274 nan 4.320 nan 0.000 0.218 40 A C 2.124 179.700 177.584 -0.012 0.000 1.175 40 A CA 3.399 55.446 52.037 0.017 0.000 0.628 40 A CB -1.095 17.952 19.000 0.078 0.000 0.814 40 A HN 0.600 8.792 8.150 0.070 0.000 0.444 41 G N -1.349 107.427 108.800 -0.039 0.000 2.433 41 G HA2 -0.367 nan 3.960 nan 0.000 0.216 41 G HA3 -0.367 nan 3.960 nan 0.000 0.216 41 G C 1.353 176.179 174.900 -0.124 0.000 1.186 41 G CA 2.225 47.254 45.100 -0.118 0.000 0.779 41 G HN -0.049 8.128 8.290 -0.023 0.100 0.543 42 H N 2.601 121.682 119.070 0.019 0.000 2.387 42 H HA -0.169 nan 4.556 nan 0.000 0.299 42 H C 2.635 177.968 175.328 0.009 0.000 1.090 42 H CA 3.527 59.588 56.048 0.021 0.000 1.332 42 H CB -0.139 29.646 29.762 0.040 0.000 1.386 42 H HN -0.246 7.942 8.280 -0.152 0.000 0.516 43 M N -1.263 118.402 119.600 0.107 0.000 2.117 43 M HA -0.257 nan 4.480 nan 0.000 0.262 43 M C 2.378 178.676 176.300 -0.003 0.000 1.065 43 M CA 1.971 57.291 55.300 0.034 0.000 1.114 43 M CB -1.549 31.033 32.600 -0.031 0.000 1.361 43 M HN 0.335 8.623 8.290 0.109 0.068 0.408 44 T N 2.957 117.493 114.554 -0.029 0.000 2.684 44 T HA -0.388 nan 4.350 nan 0.000 0.267 44 T C 2.226 176.917 174.700 -0.015 0.000 1.036 44 T CA 5.226 67.299 62.100 -0.045 0.000 1.148 44 T CB -0.790 68.044 68.868 -0.056 0.000 0.863 44 T HN 0.274 8.494 8.240 -0.033 0.000 0.436 45 E N 1.199 121.403 120.200 0.005 0.000 2.038 45 E HA -0.349 nan 4.350 nan 0.000 0.195 45 E C 2.261 178.878 176.600 0.028 0.000 1.000 45 E CA 3.037 59.451 56.400 0.023 0.000 0.803 45 E CB -0.596 29.137 29.700 0.055 0.000 0.750 45 E HN -0.443 7.919 8.360 0.003 0.000 0.448 46 I N 0.181 120.776 120.570 0.042 0.000 2.151 46 I HA -0.578 nan 4.170 nan 0.000 0.243 46 I C 2.304 178.433 176.117 0.019 0.000 1.080 46 I CA 3.892 65.214 61.300 0.036 0.000 1.339 46 I CB -0.149 37.880 38.000 0.048 0.000 1.039 46 I HN 0.044 8.290 8.210 0.060 0.000 0.409 47 M N -2.149 117.455 119.600 0.007 0.000 2.159 47 M HA -0.527 nan 4.480 nan 0.000 0.263 47 M C 2.343 178.641 176.300 -0.003 0.000 1.063 47 M CA 4.172 59.470 55.300 -0.004 0.000 1.110 47 M CB -0.374 32.212 32.600 -0.023 0.000 1.374 47 M HN 0.096 8.389 8.290 0.005 0.000 0.411 48 Q N -0.666 119.133 119.800 -0.003 0.000 2.119 48 Q HA -0.228 nan 4.340 nan 0.000 0.201 48 Q C 3.305 179.308 176.000 0.004 0.000 0.972 48 Q CA 2.894 58.696 55.803 -0.002 0.000 0.847 48 Q CB -0.040 28.696 28.738 -0.002 0.000 0.903 48 Q HN -0.194 7.989 8.270 -0.003 0.085 0.433 49 L N -0.151 121.078 121.223 0.009 0.000 2.201 49 L HA -0.278 nan 4.340 nan 0.000 0.212 49 L C 1.395 178.271 176.870 0.010 0.000 1.105 49 L CA 2.801 57.648 54.840 0.012 0.000 0.775 49 L CB -0.020 42.049 42.059 0.017 0.000 0.913 49 L HN 0.080 8.236 8.230 0.012 0.080 0.440 50 L N -4.515 116.714 121.223 0.010 0.000 2.591 50 L HA -0.033 nan 4.340 nan 0.000 0.228 50 L C -0.206 176.667 176.870 0.006 0.000 1.133 50 L CA 0.048 54.893 54.840 0.009 0.000 0.880 50 L CB -0.114 41.951 42.059 0.011 0.000 1.033 50 L HN -0.535 7.565 8.230 0.009 0.136 0.450 51 N N -3.792 114.910 118.700 0.004 0.000 2.776 51 N HA -0.340 nan 4.740 nan 0.000 0.250 51 N C -0.503 175.007 175.510 -0.001 0.000 1.112 51 N CA 1.211 54.262 53.050 0.001 0.000 0.733 51 N CB -1.627 36.862 38.487 0.003 0.000 1.097 51 N HN -0.213 7.956 8.380 0.004 0.213 0.558 52 L N -0.684 120.537 121.223 -0.003 0.000 2.397 52 L HA 0.029 nan 4.340 nan 0.000 0.271 52 L C 0.227 177.092 176.870 -0.010 0.000 1.148 52 L CA -0.021 54.815 54.840 -0.007 0.000 0.825 52 L CB 0.534 42.587 42.059 -0.010 0.000 1.117 52 L HN -0.568 7.635 8.230 -0.003 0.026 0.456 53 D N 3.225 123.620 120.400 -0.009 0.000 2.470 53 D HA 0.006 nan 4.640 nan 0.000 0.226 53 D C 0.727 177.018 176.300 -0.014 0.000 1.196 53 D CA -0.784 53.210 54.000 -0.010 0.000 0.979 53 D CB -0.650 40.146 40.800 -0.007 0.000 1.059 53 D HN 0.240 8.605 8.370 -0.008 0.000 0.515 54 L N 4.496 125.708 121.223 -0.018 0.000 2.642 54 L HA -0.194 nan 4.340 nan 0.000 0.236 54 L C 0.432 177.290 176.870 -0.020 0.000 1.169 54 L CA 1.455 56.279 54.840 -0.027 0.000 0.851 54 L CB -0.634 41.404 42.059 -0.036 0.000 0.968 54 L HN -0.137 8.083 8.230 -0.017 0.000 0.453 55 A N -2.400 120.413 122.820 -0.012 0.000 2.218 55 A HA -0.008 nan 4.320 nan 0.000 0.209 55 A C 0.077 177.658 177.584 -0.005 0.000 1.168 55 A CA -0.211 51.822 52.037 -0.006 0.000 0.804 55 A CB 0.501 19.499 19.000 -0.004 0.000 0.834 55 A HN -0.544 7.769 8.150 -0.011 -0.170 0.482 56 D N 0.107 120.502 120.400 -0.008 0.000 2.425 56 D HA -0.127 nan 4.640 nan 0.000 0.247 56 D C 1.124 177.420 176.300 -0.006 0.000 1.147 56 D CA 0.603 54.599 54.000 -0.007 0.000 0.879 56 D CB 1.643 42.437 40.800 -0.009 0.000 1.179 56 D HN -0.613 7.593 8.370 -0.011 0.157 0.456 57 D N 5.894 126.292 120.400 -0.003 0.000 2.170 57 D HA -0.409 nan 4.640 nan 0.000 0.193 57 D C 1.226 177.526 176.300 -0.001 0.000 1.004 57 D CA 3.348 57.348 54.000 0.000 0.000 0.860 57 D CB -0.412 40.389 40.800 0.001 0.000 0.931 57 D HN 0.466 8.835 8.370 -0.002 0.000 0.448 58 S N -0.096 115.601 115.700 -0.005 0.000 2.335 58 S HA -0.144 nan 4.470 nan 0.000 0.217 58 S C 2.200 176.790 174.600 -0.016 0.000 1.032 58 S CA 2.421 60.615 58.200 -0.009 0.000 0.985 58 S CB 0.351 63.545 63.200 -0.010 0.000 0.896 58 S HN -0.745 7.708 8.310 -0.006 -0.147 0.445 59 L N 1.721 122.932 121.223 -0.021 0.000 2.129 59 L HA -0.380 nan 4.340 nan 0.000 0.212 59 L C 2.553 179.392 176.870 -0.051 0.000 1.087 59 L CA 2.553 57.373 54.840 -0.034 0.000 0.757 59 L CB -0.287 41.755 42.059 -0.029 0.000 0.896 59 L HN -0.608 7.856 8.230 -0.017 -0.245 0.434 60 M N -0.580 118.998 119.600 -0.036 0.000 2.143 60 M HA -0.445 nan 4.480 nan 0.000 0.258 60 M C 1.133 177.388 176.300 -0.076 0.000 1.071 60 M CA 3.402 58.678 55.300 -0.039 0.000 1.088 60 M CB 0.052 32.653 32.600 0.001 0.000 1.360 60 M HN 0.044 8.297 8.290 -0.022 0.023 0.404 61 E N -5.125 115.054 120.200 -0.036 0.000 2.481 61 E HA 0.150 nan 4.350 nan 0.000 0.198 61 E C 1.028 177.566 176.600 -0.105 0.000 1.027 61 E CA 0.237 56.635 56.400 -0.004 0.000 0.900 61 E CB 0.358 30.140 29.700 0.137 0.000 0.993 61 E HN -0.593 7.738 8.360 -0.018 0.018 0.482 62 T N 3.454 117.932 114.554 -0.128 0.000 2.684 62 T HA -0.113 nan 4.350 nan 0.000 0.267 62 T C -0.753 173.847 174.700 -0.167 0.000 1.036 62 T CA 6.843 68.873 62.100 -0.117 0.000 1.148 62 T CB -2.298 66.515 68.868 -0.090 0.000 0.863 62 T HN -0.281 7.738 8.240 -0.112 0.154 0.436 63 P HA -0.201 nan 4.420 nan 0.000 0.216 63 P C 1.763 178.957 177.300 -0.177 0.000 1.150 63 P CA 3.504 66.462 63.100 -0.238 0.000 0.837 63 P CB -0.254 31.270 31.700 -0.293 0.000 0.786 64 H N -2.060 116.978 119.070 -0.053 0.000 2.326 64 H HA -0.207 nan 4.556 nan 0.000 0.301 64 H C 2.632 177.921 175.328 -0.064 0.000 1.081 64 H CA 3.560 59.579 56.048 -0.048 0.000 1.334 64 H CB -0.208 29.534 29.762 -0.035 0.000 1.385 64 H HN -0.774 7.157 8.280 -0.545 0.022 0.504 65 R N -0.390 120.132 120.500 0.037 0.000 2.091 65 R HA -0.390 nan 4.340 nan 0.000 0.238 65 R C 2.599 178.845 176.300 -0.090 0.000 1.136 65 R CA 3.691 59.779 56.100 -0.021 0.000 0.959 65 R CB -0.206 30.075 30.300 -0.031 0.000 0.856 65 R HN 0.023 8.310 8.270 0.029 0.000 0.437 66 I N -0.787 119.688 120.570 -0.159 0.000 2.202 66 I HA -0.470 nan 4.170 nan 0.000 0.242 66 I C 1.389 177.262 176.117 -0.407 0.000 1.091 66 I CA 3.740 64.837 61.300 -0.337 0.000 1.368 66 I CB -0.322 37.442 38.000 -0.394 0.000 1.058 66 I HN 0.393 8.521 8.210 -0.138 0.000 0.410 67 A N -0.557 122.133 122.820 -0.217 0.000 1.883 67 A HA -0.404 nan 4.320 nan 0.000 0.217 67 A C 1.547 179.126 177.584 -0.009 0.000 1.186 67 A CA 3.536 55.521 52.037 -0.086 0.000 0.624 67 A CB -1.077 17.927 19.000 0.006 0.000 0.822 67 A HN -0.128 7.930 8.150 -0.153 0.000 0.444 68 K N -1.133 119.261 120.400 -0.011 0.000 2.026 68 K HA -0.349 nan 4.320 nan 0.000 0.208 68 K C 1.940 178.543 176.600 0.005 0.000 1.048 68 K CA 3.041 59.333 56.287 0.009 0.000 0.929 68 K CB -0.040 32.461 32.500 0.002 0.000 0.713 68 K HN -0.302 7.939 8.250 -0.016 0.000 0.439 69 M N -0.047 119.533 119.600 -0.032 0.000 2.065 69 M HA -0.438 nan 4.480 nan 0.000 0.259 69 M C 2.600 178.920 176.300 0.033 0.000 1.069 69 M CA 3.750 59.030 55.300 -0.032 0.000 1.110 69 M CB 0.019 32.578 32.600 -0.068 0.000 1.328 69 M HN -0.167 8.084 8.290 -0.066 0.000 0.405 70 Y N -2.205 118.032 120.300 -0.105 0.000 2.070 70 Y HA -0.383 nan 4.550 nan 0.000 0.280 70 Y C 2.728 178.665 175.900 0.063 0.000 1.148 70 Y CA 1.598 59.657 58.100 -0.067 0.000 1.125 70 Y CB -1.194 37.376 38.460 0.183 0.000 0.975 70 Y HN 0.052 8.362 8.280 0.051 0.000 0.492 71 V N -1.085 118.981 119.914 0.253 0.000 2.270 71 V HA -0.382 nan 4.120 nan 0.000 0.245 71 V C 1.669 177.817 176.094 0.089 0.000 1.043 71 V CA 3.344 65.743 62.300 0.165 0.000 1.014 71 V CB -0.653 31.248 31.823 0.130 0.000 0.645 71 V HN -0.250 8.082 8.190 0.237 0.000 0.447 72 D N -3.184 117.249 120.400 0.054 0.000 2.216 72 D HA 0.066 nan 4.640 nan 0.000 0.208 72 D C 0.782 177.078 176.300 -0.006 0.000 0.960 72 D CA 2.068 56.081 54.000 0.021 0.000 0.861 72 D CB 0.507 41.314 40.800 0.012 0.000 0.985 72 D HN 0.178 8.474 8.370 0.057 0.108 0.493 73 E N -0.757 119.426 120.200 -0.029 0.000 2.611 73 E HA 0.115 nan 4.350 nan 0.000 0.284 73 E C 2.093 178.615 176.600 -0.130 0.000 0.800 73 E CA 0.621 56.979 56.400 -0.071 0.000 1.264 73 E CB 0.946 30.601 29.700 -0.076 0.000 1.735 73 E HN -0.591 7.664 8.360 -0.017 0.095 0.526 74 I N -2.809 117.620 120.570 -0.234 0.000 2.479 74 I HA -0.349 nan 4.170 nan 0.000 0.258 74 I C 0.252 176.127 176.117 -0.404 0.000 1.165 74 I CA 2.910 63.971 61.300 -0.399 0.000 1.422 74 I CB 0.075 37.706 38.000 -0.615 0.000 1.087 74 I HN -0.474 7.607 8.210 -0.215 0.000 0.441 75 F N -3.945 115.920 119.950 -0.142 0.000 2.698 75 F HA 0.393 nan 4.527 nan 0.000 0.304 75 F C 1.103 176.796 175.800 -0.178 0.000 1.108 75 F CA -2.951 54.931 58.000 -0.197 0.000 1.263 75 F CB -0.126 38.746 39.000 -0.214 0.000 1.013 75 F HN -0.704 7.463 8.300 -0.170 0.031 0.532 76 S N 2.947 118.636 115.700 -0.018 0.000 2.442 76 S HA -0.250 nan 4.470 nan 0.000 0.236 76 S C 2.578 177.074 174.600 -0.174 0.000 1.007 76 S CA 3.783 61.953 58.200 -0.051 0.000 0.965 76 S CB -0.553 62.627 63.200 -0.034 0.000 0.773 76 S HN 0.369 8.491 8.310 -0.050 0.158 0.504 77 G N 1.949 110.529 108.800 -0.368 0.000 2.535 77 G HA2 -0.199 nan 3.960 nan 0.000 0.218 77 G HA3 -0.199 nan 3.960 nan 0.000 0.218 77 G C 0.060 174.442 174.900 -0.863 0.000 1.122 77 G CA 1.484 45.998 45.100 -0.978 0.000 0.769 77 G HN 0.124 8.217 8.290 -0.273 0.033 0.549 78 L N -2.426 118.566 121.223 -0.385 0.000 2.478 78 L HA -0.179 nan 4.340 nan 0.000 0.223 78 L C -0.231 176.548 176.870 -0.151 0.000 1.140 78 L CA 0.781 55.475 54.840 -0.244 0.000 0.842 78 L CB 0.035 42.015 42.059 -0.131 0.000 0.953 78 L HN -0.576 7.343 8.230 -0.248 0.162 0.452 79 D N -1.478 118.856 120.400 -0.109 0.000 2.392 79 D HA 0.162 nan 4.640 nan 0.000 0.228 79 D C -0.177 176.189 176.300 0.109 0.000 1.074 79 D CA -1.723 52.292 54.000 0.025 0.000 0.838 79 D CB 0.885 41.713 40.800 0.046 0.000 1.067 79 D HN -0.585 7.543 8.370 -0.143 0.156 0.511 80 Y N 5.354 125.741 120.300 0.145 0.000 2.639 80 Y HA -0.314 nan 4.550 nan 0.000 0.297 80 Y C 0.986 176.941 175.900 0.091 0.000 1.151 80 Y CA 2.212 60.411 58.100 0.165 0.000 1.335 80 Y CB -0.487 37.962 38.460 -0.019 0.000 0.994 80 Y HN 0.606 9.081 8.280 0.325 0.000 0.548 81 A N 0.000 122.931 122.820 0.184 0.000 2.066 81 A HA -0.191 nan 4.320 nan 0.000 0.218 81 A C 0.903 178.552 177.584 0.108 0.000 1.157 81 A CA 2.295 54.401 52.037 0.116 0.000 0.670 81 A CB -0.810 18.239 19.000 0.081 0.000 0.804 81 A HN -0.139 8.346 8.150 0.169 -0.232 0.453 82 N N -2.612 116.176 118.700 0.148 0.000 2.322 82 N HA 0.021 nan 4.740 nan 0.000 0.194 82 N C -0.785 174.751 175.510 0.044 0.000 1.126 82 N CA -0.258 52.871 53.050 0.133 0.000 0.845 82 N CB 0.877 39.472 38.487 0.180 0.000 0.976 82 N HN -0.278 8.066 8.380 0.195 0.154 0.475 83 F N 2.955 122.722 119.950 -0.304 0.000 2.572 83 F HA -0.090 nan 4.527 nan 0.000 0.370 83 F C -1.845 173.729 175.800 -0.376 0.000 1.103 83 F CA -1.549 55.980 58.000 -0.784 0.000 1.286 83 F CB 1.092 39.721 39.000 -0.618 0.000 1.105 83 F HN -0.634 7.548 8.300 0.117 0.189 0.583 84 P HA 0.029 nan 4.420 nan 0.000 0.272 84 P C -2.001 175.188 177.300 -0.185 0.000 1.230 84 P CA -0.608 62.255 63.100 -0.395 0.000 0.788 84 P CB 0.791 32.215 31.700 -0.461 0.000 0.949 85 K N -0.301 120.046 120.400 -0.088 0.000 2.312 85 K HA 0.045 nan 4.320 nan 0.000 0.287 85 K C -0.635 175.950 176.600 -0.025 0.000 1.062 85 K CA -0.328 55.949 56.287 -0.016 0.000 0.934 85 K CB 0.470 32.962 32.500 -0.012 0.000 1.027 85 K HN 0.162 8.354 8.250 -0.096 0.000 0.478 86 I N 3.413 123.994 120.570 0.019 0.000 2.385 86 I HA 0.048 nan 4.170 nan 0.000 0.294 86 I C -0.840 175.286 176.117 0.014 0.000 0.988 86 I CA -0.719 60.589 61.300 0.014 0.000 1.265 86 I CB 1.447 39.485 38.000 0.064 0.000 1.388 86 I HN 0.261 8.508 8.210 0.061 0.000 0.480 87 T N 5.185 119.742 114.554 0.004 0.000 2.841 87 T HA 0.353 nan 4.350 nan 0.000 0.285 87 T C -1.700 173.007 174.700 0.012 0.000 0.991 87 T CA -1.220 60.885 62.100 0.009 0.000 0.966 87 T CB 1.556 70.427 68.868 0.006 0.000 0.962 87 T HN 0.119 8.356 8.240 -0.006 0.000 0.438 88 L N 3.514 124.747 121.223 0.017 0.000 2.362 88 L HA 0.959 nan 4.340 nan 0.000 0.271 88 L C -0.582 176.305 176.870 0.029 0.000 1.002 88 L CA -1.307 53.547 54.840 0.024 0.000 0.818 88 L CB 2.508 44.581 42.059 0.023 0.000 1.298 88 L HN 0.182 8.423 8.230 0.018 0.000 0.420 89 I N -1.741 118.852 120.570 0.038 0.000 2.562 89 I HA 0.446 nan 4.170 nan 0.000 0.301 89 I C -1.026 175.115 176.117 0.040 0.000 1.003 89 I CA -1.898 59.423 61.300 0.035 0.000 1.127 89 I CB 3.075 41.096 38.000 0.035 0.000 1.304 89 I HN 0.867 9.106 8.210 0.048 0.000 0.446 90 E N 4.224 124.444 120.200 0.032 0.000 2.415 90 E HA -0.242 nan 4.350 nan 0.000 0.263 90 E C -0.276 176.345 176.600 0.036 0.000 0.995 90 E CA 0.381 56.800 56.400 0.032 0.000 0.915 90 E CB 0.672 30.387 29.700 0.024 0.000 0.951 90 E HN 0.427 8.803 8.360 0.027 0.000 0.449 91 N N 7.977 126.702 118.700 0.040 0.000 3.103 91 N HA -0.057 nan 4.740 nan 0.000 0.305 91 N C 0.447 175.973 175.510 0.026 0.000 1.232 91 N CA -0.744 52.330 53.050 0.039 0.000 1.190 91 N CB -1.087 37.428 38.487 0.046 0.000 1.461 91 N HN 0.222 8.627 8.380 0.042 0.000 0.538 92 K N 3.933 124.347 120.400 0.023 0.000 2.228 92 K HA -0.160 nan 4.320 nan 0.000 0.202 92 K C 0.726 177.334 176.600 0.014 0.000 1.051 92 K CA 2.710 59.008 56.287 0.017 0.000 0.960 92 K CB 0.013 32.522 32.500 0.015 0.000 0.743 92 K HN 0.207 8.416 8.250 0.025 0.056 0.458 93 M N -3.705 115.904 119.600 0.015 0.000 2.629 93 M HA -0.131 nan 4.480 nan 0.000 0.257 93 M C -0.642 175.662 176.300 0.007 0.000 1.071 93 M CA 0.129 55.436 55.300 0.011 0.000 1.077 93 M CB -0.471 32.136 32.600 0.011 0.000 1.423 93 M HN -0.531 7.747 8.290 0.019 0.023 0.508 94 K N -4.171 116.234 120.400 0.009 0.000 3.150 94 K HA -0.393 nan 4.320 nan 0.000 0.267 94 K C -0.609 175.990 176.600 -0.001 0.000 1.028 94 K CA -0.078 56.213 56.287 0.005 0.000 0.753 94 K CB -2.640 29.862 32.500 0.004 0.000 1.288 94 K HN -0.512 7.618 8.250 0.013 0.128 0.473 95 V N -0.156 119.756 119.914 -0.003 0.000 2.470 95 V HA -0.108 nan 4.120 nan 0.000 0.276 95 V C -0.165 175.914 176.094 -0.024 0.000 1.040 95 V CA 1.305 63.594 62.300 -0.018 0.000 1.008 95 V CB -0.061 31.744 31.823 -0.030 0.000 0.990 95 V HN -0.260 8.264 8.190 0.004 -0.332 0.477 96 D N 3.996 124.379 120.400 -0.028 0.000 2.513 96 D HA 0.041 nan 4.640 nan 0.000 0.222 96 D C -0.486 175.788 176.300 -0.043 0.000 1.210 96 D CA -0.222 53.760 54.000 -0.031 0.000 0.825 96 D CB 0.758 41.544 40.800 -0.023 0.000 1.037 96 D HN 0.306 8.661 8.370 -0.026 0.000 0.506 97 E N 0.013 120.183 120.200 -0.049 0.000 2.244 97 E HA 0.158 nan 4.350 nan 0.000 0.266 97 E C -1.024 175.537 176.600 -0.066 0.000 0.914 97 E CA -1.436 54.937 56.400 -0.046 0.000 0.794 97 E CB 1.979 31.663 29.700 -0.027 0.000 1.210 97 E HN -0.391 7.879 8.360 -0.052 0.059 0.414 98 M N -0.986 118.599 119.600 -0.026 0.000 2.248 98 M HA 0.269 nan 4.480 nan 0.000 0.337 98 M C -0.534 175.728 176.300 -0.064 0.000 1.121 98 M CA 0.612 55.907 55.300 -0.008 0.000 1.155 98 M CB 0.683 33.416 32.600 0.221 0.000 1.514 98 M HN 0.057 8.344 8.290 -0.005 0.000 0.452 99 V N 4.061 123.853 119.914 -0.203 0.000 2.398 99 V HA 0.363 nan 4.120 nan 0.000 0.286 99 V C -1.098 174.986 176.094 -0.016 0.000 1.026 99 V CA -0.445 61.763 62.300 -0.153 0.000 0.868 99 V CB 1.395 33.038 31.823 -0.301 0.000 0.982 99 V HN 0.628 8.599 8.190 -0.365 0.000 0.443 100 T N 7.925 122.510 114.554 0.053 0.000 2.809 100 T HA 0.486 nan 4.350 nan 0.000 0.284 100 T C -0.994 173.751 174.700 0.075 0.000 0.992 100 T CA -0.688 61.474 62.100 0.104 0.000 0.957 100 T CB 1.050 69.992 68.868 0.122 0.000 0.942 100 T HN 0.190 8.451 8.240 0.034 0.000 0.439 101 V N 8.513 128.483 119.914 0.093 0.000 2.347 101 V HA 0.382 nan 4.120 nan 0.000 0.280 101 V C -1.588 174.532 176.094 0.043 0.000 1.021 101 V CA -1.083 61.253 62.300 0.060 0.000 0.847 101 V CB 1.066 32.934 31.823 0.075 0.000 0.990 101 V HN 1.136 9.400 8.190 0.123 0.000 0.444 102 R N 4.753 125.248 120.500 -0.007 0.000 2.787 102 R HA 0.479 nan 4.340 nan 0.000 0.271 102 R C -0.507 175.777 176.300 -0.026 0.000 0.993 102 R CA -1.327 54.752 56.100 -0.034 0.000 0.993 102 R CB 1.865 32.074 30.300 -0.152 0.000 1.155 102 R HN 0.292 8.548 8.270 -0.024 0.000 0.486 103 D N -2.424 117.972 120.400 -0.006 0.000 2.723 103 D HA -0.347 nan 4.640 nan 0.000 0.236 103 D C -0.264 176.042 176.300 0.010 0.000 1.138 103 D CA 1.560 55.564 54.000 0.006 0.000 0.676 103 D CB -1.454 39.350 40.800 0.007 0.000 1.069 103 D HN 0.166 8.537 8.370 0.003 0.000 0.430 104 I N -0.136 120.444 120.570 0.017 0.000 2.517 104 I HA -0.126 nan 4.170 nan 0.000 0.285 104 I C 0.357 176.483 176.117 0.015 0.000 1.106 104 I CA 0.404 61.714 61.300 0.018 0.000 1.402 104 I CB 0.357 38.373 38.000 0.026 0.000 1.399 104 I HN 0.067 8.291 8.210 0.022 0.000 0.535 105 T N 9.431 123.991 114.554 0.010 0.000 2.908 105 T HA 0.003 nan 4.350 nan 0.000 0.301 105 T C -0.883 173.821 174.700 0.006 0.000 1.019 105 T CA 1.331 63.435 62.100 0.006 0.000 1.152 105 T CB -0.247 68.621 68.868 0.001 0.000 0.966 105 T HN 0.385 8.630 8.240 0.008 0.000 0.540 106 L N 8.040 129.266 121.223 0.005 0.000 2.439 106 L HA 0.497 nan 4.340 nan 0.000 0.270 106 L C -2.440 174.426 176.870 -0.008 0.000 0.972 106 L CA -0.205 54.637 54.840 0.004 0.000 0.836 106 L CB 3.854 45.921 42.059 0.013 0.000 1.255 106 L HN 0.278 8.511 8.230 0.004 0.000 0.404 107 T N 2.331 116.874 114.554 -0.019 0.000 2.840 107 T HA 0.594 nan 4.350 nan 0.000 0.287 107 T C -1.408 173.265 174.700 -0.044 0.000 0.991 107 T CA -1.658 60.422 62.100 -0.033 0.000 0.964 107 T CB 1.273 70.114 68.868 -0.045 0.000 0.954 107 T HN 0.091 8.320 8.240 -0.019 0.000 0.438 108 S N 3.080 118.753 115.700 -0.044 0.000 2.851 108 S HA 0.686 nan 4.470 nan 0.000 0.317 108 S C -1.955 172.620 174.600 -0.040 0.000 1.144 108 S CA -1.929 56.247 58.200 -0.040 0.000 0.862 108 S CB 2.148 65.338 63.200 -0.017 0.000 1.259 108 S HN 0.720 9.005 8.310 -0.043 0.000 0.564 109 T N 2.801 117.349 114.554 -0.010 0.000 2.886 109 T HA 0.535 nan 4.350 nan 0.000 0.292 109 T C -1.235 173.510 174.700 0.076 0.000 1.012 109 T CA -0.394 61.714 62.100 0.014 0.000 0.982 109 T CB 2.790 71.646 68.868 -0.020 0.000 1.018 109 T HN -0.138 8.106 8.240 0.008 0.000 0.451 110 S N 5.081 120.876 115.700 0.158 0.000 2.548 110 S HA 0.284 nan 4.470 nan 0.000 0.277 110 S C 1.265 176.042 174.600 0.294 0.000 1.315 110 S CA -0.114 58.242 58.200 0.260 0.000 1.050 110 S CB 1.043 64.462 63.200 0.365 0.000 0.918 110 S HN 0.828 9.128 8.310 0.164 0.108 0.497 111 E N 5.573 125.923 120.200 0.249 0.000 2.347 111 E HA -0.220 nan 4.350 nan 0.000 0.196 111 E C 0.850 177.522 176.600 0.120 0.000 1.008 111 E CA 2.019 58.541 56.400 0.204 0.000 0.852 111 E CB -0.259 29.447 29.700 0.010 0.000 0.783 111 E HN 0.418 8.926 8.360 0.246 0.000 0.505 112 H N -2.215 116.912 119.070 0.094 0.000 2.436 112 H HA -0.075 nan 4.556 nan 0.000 0.294 112 H C 0.748 175.875 175.328 -0.336 0.000 1.048 112 H CA 2.502 58.468 56.048 -0.136 0.000 1.353 112 H CB 0.627 30.286 29.762 -0.172 0.000 1.414 112 H HN 0.137 8.612 8.280 0.416 0.054 0.536 113 H N -4.061 115.186 119.070 0.294 0.000 3.398 113 H HA 0.105 nan 4.556 nan 0.000 0.260 113 H C -0.448 175.083 175.328 0.339 0.000 1.189 113 H CA -0.949 55.230 56.048 0.218 0.000 1.145 113 H CB 2.425 32.299 29.762 0.186 0.000 1.599 113 H HN -0.828 7.692 8.280 0.399 0.000 0.615 114 F N -1.091 118.969 119.950 0.183 0.000 3.027 114 F HA -0.387 nan 4.527 nan 0.000 0.276 114 F C -1.181 174.721 175.800 0.170 0.000 0.967 114 F CA 1.221 59.321 58.000 0.166 0.000 0.929 114 F CB -3.012 36.069 39.000 0.135 0.000 0.873 114 F HN -0.280 8.431 8.300 0.685 0.000 0.787 115 V N -0.821 119.283 119.914 0.317 0.000 2.864 115 V HA 0.209 nan 4.120 nan 0.000 0.314 115 V C 0.011 176.196 176.094 0.153 0.000 1.073 115 V CA -1.538 60.891 62.300 0.216 0.000 0.956 115 V CB 3.650 35.614 31.823 0.235 0.000 1.023 115 V HN -0.737 7.664 8.190 0.351 0.000 0.435 116 T N 6.956 121.557 114.554 0.078 0.000 2.946 116 T HA -0.048 nan 4.350 nan 0.000 0.312 116 T C -0.830 173.950 174.700 0.133 0.000 1.066 116 T CA 2.300 64.417 62.100 0.029 0.000 1.138 116 T CB -0.285 68.492 68.868 -0.153 0.000 1.014 116 T HN 0.429 8.695 8.240 0.044 0.000 0.544 117 I N 6.020 126.611 120.570 0.036 0.000 2.439 117 I HA 0.391 nan 4.170 nan 0.000 0.285 117 I C -2.558 173.551 176.117 -0.015 0.000 1.021 117 I CA -0.627 60.633 61.300 -0.068 0.000 1.091 117 I CB 2.711 40.585 38.000 -0.210 0.000 1.242 117 I HN 0.305 8.511 8.210 -0.006 0.000 0.439 118 D N 7.983 128.416 120.400 0.055 0.000 2.391 118 D HA 0.788 nan 4.640 nan 0.000 0.245 118 D C -1.722 174.590 176.300 0.020 0.000 1.069 118 D CA -1.857 52.178 54.000 0.058 0.000 0.831 118 D CB 3.093 43.986 40.800 0.155 0.000 1.204 118 D HN 0.282 8.703 8.370 0.084 0.000 0.503 119 G N 3.037 111.838 108.800 0.002 0.000 2.634 119 G HA2 0.658 nan 3.960 nan 0.000 0.309 119 G HA3 0.658 nan 3.960 nan 0.000 0.309 119 G C -2.993 171.909 174.900 0.004 0.000 1.299 119 G CA 0.271 45.371 45.100 -0.001 0.000 0.798 119 G HN 0.690 8.980 8.290 0.001 0.000 0.490 120 K N -1.776 118.628 120.400 0.006 0.000 2.482 120 K HA 0.737 nan 4.320 nan 0.000 0.251 120 K C -2.114 174.500 176.600 0.022 0.000 0.936 120 K CA -1.191 55.103 56.287 0.012 0.000 0.791 120 K CB 4.744 37.247 32.500 0.006 0.000 1.213 120 K HN 0.584 8.837 8.250 0.005 0.000 0.428 121 A N 3.158 125.996 122.820 0.031 0.000 2.320 121 A HA 0.886 nan 4.320 nan 0.000 0.334 121 A C -1.790 175.827 177.584 0.056 0.000 1.147 121 A CA -2.095 49.970 52.037 0.047 0.000 0.820 121 A CB 2.881 21.910 19.000 0.050 0.000 1.218 121 A HN 0.711 8.877 8.150 0.027 0.000 0.482 122 T N 2.671 117.278 114.554 0.088 0.000 2.890 122 T HA 0.603 nan 4.350 nan 0.000 0.295 122 T C -1.783 173.032 174.700 0.192 0.000 0.993 122 T CA 0.025 62.197 62.100 0.119 0.000 0.979 122 T CB 1.390 70.314 68.868 0.093 0.000 0.967 122 T HN 0.400 8.702 8.240 0.102 0.000 0.441 123 V N 6.811 126.811 119.914 0.143 0.000 2.555 123 V HA 0.959 nan 4.120 nan 0.000 0.302 123 V C -2.353 173.805 176.094 0.106 0.000 1.038 123 V CA -1.796 60.555 62.300 0.084 0.000 0.887 123 V CB 3.268 35.117 31.823 0.044 0.000 0.991 123 V HN 0.894 9.155 8.190 0.118 0.000 0.434 124 A N 5.314 128.105 122.820 -0.049 0.000 2.515 124 A HA 1.115 nan 4.320 nan 0.000 0.298 124 A C -3.002 174.513 177.584 -0.115 0.000 1.059 124 A CA -1.212 50.809 52.037 -0.027 0.000 0.698 124 A CB 3.520 22.519 19.000 -0.001 0.000 1.289 124 A HN 0.541 8.539 8.150 -0.255 0.000 0.404 125 Y N -2.790 117.488 120.300 -0.037 0.000 2.609 125 Y HA 0.841 nan 4.550 nan 0.000 0.336 125 Y C -3.059 172.975 175.900 0.223 0.000 1.129 125 Y CA -2.319 55.833 58.100 0.087 0.000 1.040 125 Y CB 2.810 41.282 38.460 0.019 0.000 1.310 125 Y HN 0.666 8.979 8.280 0.056 0.000 0.460 126 I N 1.255 121.943 120.570 0.196 0.000 2.328 126 I HA 0.378 nan 4.170 nan 0.000 0.287 126 I C -2.047 174.093 176.117 0.039 0.000 1.012 126 I CA -3.379 57.922 61.300 0.001 0.000 1.195 126 I CB 0.943 38.956 38.000 0.021 0.000 1.350 126 I HN -0.036 8.431 8.210 0.428 0.000 0.464 127 P HA -0.108 nan 4.420 nan 0.000 0.262 127 P C -2.001 175.353 177.300 0.089 0.000 1.182 127 P CA 0.265 63.420 63.100 0.091 0.000 0.761 127 P CB 0.395 32.100 31.700 0.008 0.000 0.795 128 K N 3.568 124.041 120.400 0.120 0.000 3.784 128 K HA 0.110 nan 4.320 nan 0.000 0.226 128 K C 0.034 176.672 176.600 0.062 0.000 1.180 128 K CA 0.048 56.379 56.287 0.074 0.000 1.557 128 K CB 1.172 33.716 32.500 0.073 0.000 2.225 128 K HN 0.159 8.512 8.250 0.171 0.000 0.479 129 D N -2.743 117.693 120.400 0.060 0.000 2.249 129 D HA 0.196 nan 4.640 nan 0.000 0.205 129 D C -0.290 176.043 176.300 0.055 0.000 0.962 129 D CA 1.953 55.981 54.000 0.047 0.000 0.860 129 D CB 1.574 42.396 40.800 0.036 0.000 0.955 129 D HN 0.165 8.573 8.370 0.063 0.000 0.505 130 S N -3.955 111.791 115.700 0.076 0.000 2.627 130 S HA 0.609 nan 4.470 nan 0.000 0.283 130 S C -1.608 173.075 174.600 0.139 0.000 1.127 130 S CA -1.166 57.083 58.200 0.082 0.000 0.863 130 S CB 3.308 66.542 63.200 0.057 0.000 1.121 130 S HN -0.476 7.888 8.310 0.090 0.000 0.479 131 V N 0.390 120.384 119.914 0.133 0.000 2.417 131 V HA 0.496 nan 4.120 nan 0.000 0.291 131 V C -1.226 174.952 176.094 0.140 0.000 1.024 131 V CA -1.060 61.360 62.300 0.200 0.000 0.861 131 V CB 1.675 33.581 31.823 0.138 0.000 0.985 131 V HN 0.644 8.891 8.190 0.094 0.000 0.436 132 I N 6.972 127.622 120.570 0.134 0.000 2.612 132 I HA 0.410 nan 4.170 nan 0.000 0.295 132 I C -0.312 175.839 176.117 0.056 0.000 1.011 132 I CA -1.253 60.060 61.300 0.023 0.000 1.326 132 I CB 2.679 40.604 38.000 -0.125 0.000 1.427 132 I HN -0.097 8.269 8.210 0.261 0.000 0.537 133 G N 5.089 113.905 108.800 0.026 0.000 2.343 133 G HA2 0.001 nan 3.960 nan 0.000 0.254 133 G HA3 0.001 nan 3.960 nan 0.000 0.254 133 G C 0.777 175.693 174.900 0.028 0.000 1.277 133 G CA -0.341 44.776 45.100 0.029 0.000 0.909 133 G HN 0.021 8.318 8.290 0.011 0.000 0.502 134 L N 3.600 124.850 121.223 0.045 0.000 2.010 134 L HA -0.597 nan 4.340 nan 0.000 0.219 134 L C 1.845 178.728 176.870 0.021 0.000 1.077 134 L CA 3.291 58.159 54.840 0.047 0.000 0.773 134 L CB -0.418 41.667 42.059 0.045 0.000 0.892 134 L HN 0.454 8.715 8.230 0.051 0.000 0.436 135 S N -2.669 113.036 115.700 0.008 0.000 2.419 135 S HA -0.298 nan 4.470 nan 0.000 0.235 135 S C 1.908 176.494 174.600 -0.023 0.000 1.019 135 S CA 2.935 61.131 58.200 -0.006 0.000 0.982 135 S CB -0.896 62.297 63.200 -0.011 0.000 0.789 135 S HN -0.043 8.273 8.310 0.010 0.000 0.490 136 K N 1.777 122.160 120.400 -0.029 0.000 2.147 136 K HA -0.214 nan 4.320 nan 0.000 0.205 136 K C 2.344 178.909 176.600 -0.058 0.000 1.049 136 K CA 2.073 58.325 56.287 -0.059 0.000 0.936 136 K CB -0.903 31.564 32.500 -0.055 0.000 0.722 136 K HN -0.134 7.969 8.250 -0.017 0.137 0.446 137 I N -0.270 120.281 120.570 -0.032 0.000 2.179 137 I HA -0.552 nan 4.170 nan 0.000 0.242 137 I C 1.486 177.602 176.117 -0.002 0.000 1.088 137 I CA 3.858 65.147 61.300 -0.019 0.000 1.357 137 I CB -0.560 37.442 38.000 0.003 0.000 1.051 137 I HN -0.381 7.799 8.210 -0.020 0.018 0.409 138 N N -0.211 118.488 118.700 -0.002 0.000 2.084 138 N HA -0.356 nan 4.740 nan 0.000 0.190 138 N C 2.325 177.829 175.510 -0.009 0.000 1.030 138 N CA 3.778 56.830 53.050 0.002 0.000 0.849 138 N CB -0.213 38.273 38.487 -0.002 0.000 1.012 138 N HN -0.767 7.612 8.380 -0.003 0.000 0.423 139 R N -0.236 120.239 120.500 -0.042 0.000 2.091 139 R HA -0.310 nan 4.340 nan 0.000 0.238 139 R C 2.585 178.830 176.300 -0.092 0.000 1.136 139 R CA 3.426 59.479 56.100 -0.078 0.000 0.959 139 R CB -0.188 30.035 30.300 -0.127 0.000 0.856 139 R HN 0.166 8.409 8.270 -0.044 0.000 0.437 140 I N -0.356 120.159 120.570 -0.091 0.000 2.252 140 I HA -0.448 nan 4.170 nan 0.000 0.245 140 I C 1.780 178.029 176.117 0.220 0.000 1.102 140 I CA 4.209 65.500 61.300 -0.016 0.000 1.385 140 I CB -0.241 37.786 38.000 0.045 0.000 1.064 140 I HN 0.178 8.336 8.210 -0.087 0.000 0.414 141 V N 0.366 120.368 119.914 0.146 0.000 2.255 141 V HA -0.569 nan 4.120 nan 0.000 0.247 141 V C 1.917 178.096 176.094 0.141 0.000 1.051 141 V CA 4.706 67.102 62.300 0.160 0.000 1.018 141 V CB -0.909 30.964 31.823 0.083 0.000 0.641 141 V HN -0.036 8.201 8.190 0.078 0.000 0.445 142 Q N -0.441 119.402 119.800 0.072 0.000 2.170 142 Q HA -0.370 nan 4.340 nan 0.000 0.203 142 Q C 2.138 178.147 176.000 0.016 0.000 0.976 142 Q CA 3.112 58.933 55.803 0.030 0.000 0.858 142 Q CB 0.009 28.747 28.738 0.001 0.000 0.907 142 Q HN -0.140 8.160 8.270 0.050 0.000 0.433 143 F N 1.704 121.562 119.950 -0.153 0.000 2.026 143 F HA -0.400 nan 4.527 nan 0.000 0.296 143 F C 2.041 177.666 175.800 -0.291 0.000 1.133 143 F CA 3.611 61.426 58.000 -0.307 0.000 1.188 143 F CB 0.021 38.692 39.000 -0.549 0.000 0.968 143 F HN -0.223 8.056 8.300 0.122 0.094 0.476 144 F N -2.696 117.218 119.950 -0.060 0.000 2.293 144 F HA -0.365 nan 4.527 nan 0.000 0.300 144 F C 0.855 176.574 175.800 -0.135 0.000 1.086 144 F CA 2.942 60.854 58.000 -0.147 0.000 1.375 144 F CB -0.588 38.445 39.000 0.055 0.000 1.045 144 F HN -0.438 8.007 8.300 0.240 0.000 0.516 145 A N -3.262 119.595 122.820 0.062 0.000 1.969 145 A HA -0.158 nan 4.320 nan 0.000 0.218 145 A C 1.343 178.898 177.584 -0.048 0.000 1.169 145 A CA 1.676 53.723 52.037 0.018 0.000 0.635 145 A CB -0.010 19.000 19.000 0.017 0.000 0.810 145 A HN -0.289 7.810 8.150 0.094 0.107 0.445 146 Q N -1.605 118.121 119.800 -0.124 0.000 3.223 146 Q HA -0.072 nan 4.340 nan 0.000 0.299 146 Q C -1.339 174.602 176.000 -0.099 0.000 1.385 146 Q CA -0.620 55.102 55.803 -0.136 0.000 0.942 146 Q CB -2.181 26.448 28.738 -0.181 0.000 1.748 146 Q HN -0.433 7.625 8.270 -0.161 0.115 0.523 147 R N -1.123 119.378 120.500 0.001 0.000 2.712 147 R HA 0.277 nan 4.340 nan 0.000 0.272 147 R C -3.199 173.101 176.300 0.000 0.000 1.032 147 R CA -2.567 53.535 56.100 0.004 0.000 0.874 147 R CB 2.172 32.403 30.300 -0.116 0.000 1.256 147 R HN -0.246 7.965 8.270 0.003 0.061 0.468 148 P HA -0.017 nan 4.420 nan 0.000 0.275 148 P C -1.746 175.514 177.300 -0.067 0.000 1.276 148 P CA -0.025 62.931 63.100 -0.240 0.000 0.782 148 P CB 0.248 31.653 31.700 -0.492 0.000 0.851 149 Q N 4.466 124.278 119.800 0.021 0.000 2.333 149 Q HA 0.406 nan 4.340 nan 0.000 0.266 149 Q C -1.466 174.616 176.000 0.136 0.000 1.053 149 Q CA -1.843 53.999 55.803 0.065 0.000 0.890 149 Q CB 4.215 32.991 28.738 0.065 0.000 1.337 149 Q HN 0.873 9.165 8.270 0.037 0.000 0.474 150 V N 1.061 121.058 119.914 0.137 0.000 2.524 150 V HA 0.206 nan 4.120 nan 0.000 0.297 150 V C 0.267 176.447 176.094 0.143 0.000 1.035 150 V CA -0.960 61.449 62.300 0.182 0.000 0.867 150 V CB 2.322 34.246 31.823 0.168 0.000 1.004 150 V HN 0.208 8.459 8.190 0.102 0.000 0.426 151 Q N 7.631 127.539 119.800 0.181 0.000 2.173 151 Q HA -0.400 nan 4.340 nan 0.000 0.208 151 Q C 1.398 177.454 176.000 0.094 0.000 0.989 151 Q CA 3.688 59.578 55.803 0.145 0.000 0.872 151 Q CB 0.164 29.032 28.738 0.216 0.000 0.909 151 Q HN 0.683 9.106 8.270 0.255 0.000 0.420 152 E N -1.933 118.317 120.200 0.083 0.000 2.110 152 E HA -0.302 nan 4.350 nan 0.000 0.193 152 E C 2.413 179.038 176.600 0.041 0.000 0.988 152 E CA 3.524 59.957 56.400 0.055 0.000 0.804 152 E CB -0.818 28.911 29.700 0.048 0.000 0.745 152 E HN 0.507 8.902 8.360 0.096 0.023 0.458 153 R N -0.646 119.883 120.500 0.048 0.000 2.075 153 R HA -0.178 nan 4.340 nan 0.000 0.226 153 R C 2.064 178.370 176.300 0.011 0.000 1.114 153 R CA 2.661 58.779 56.100 0.030 0.000 0.972 153 R CB 0.048 30.374 30.300 0.043 0.000 0.869 153 R HN -0.513 7.688 8.270 0.067 0.109 0.437 154 L N -1.007 120.235 121.223 0.032 0.000 2.013 154 L HA -0.413 nan 4.340 nan 0.000 0.212 154 L C 1.581 178.440 176.870 -0.019 0.000 1.073 154 L CA 3.679 58.533 54.840 0.023 0.000 0.753 154 L CB -0.511 41.582 42.059 0.057 0.000 0.890 154 L HN 0.042 8.305 8.230 0.054 0.000 0.432 155 T N 0.871 115.426 114.554 0.002 0.000 2.720 155 T HA -0.405 nan 4.350 nan 0.000 0.268 155 T C 2.466 177.137 174.700 -0.047 0.000 1.037 155 T CA 4.815 66.910 62.100 -0.008 0.000 1.144 155 T CB -0.711 68.169 68.868 0.020 0.000 0.864 155 T HN -0.282 7.973 8.240 0.025 0.000 0.444 156 Q N 0.896 120.669 119.800 -0.045 0.000 2.020 156 Q HA -0.357 nan 4.340 nan 0.000 0.202 156 Q C 2.251 178.176 176.000 -0.126 0.000 0.982 156 Q CA 3.363 59.129 55.803 -0.062 0.000 0.838 156 Q CB -0.808 27.908 28.738 -0.036 0.000 0.899 156 Q HN -0.583 7.604 8.270 -0.022 0.069 0.423 157 Q N -0.200 119.490 119.800 -0.185 0.000 2.045 157 Q HA -0.349 nan 4.340 nan 0.000 0.206 157 Q C 2.614 178.282 176.000 -0.553 0.000 0.991 157 Q CA 3.306 58.874 55.803 -0.391 0.000 0.851 157 Q CB -0.069 28.368 28.738 -0.502 0.000 0.911 157 Q HN 0.133 8.325 8.270 -0.131 0.000 0.418 158 I N -0.634 119.675 120.570 -0.435 0.000 2.208 158 I HA -0.523 nan 4.170 nan 0.000 0.245 158 I C 1.922 177.945 176.117 -0.155 0.000 1.097 158 I CA 3.700 64.841 61.300 -0.264 0.000 1.363 158 I CB -0.357 37.594 38.000 -0.083 0.000 1.051 158 I HN -0.150 7.869 8.210 -0.318 0.000 0.413 159 L N -0.133 121.010 121.223 -0.133 0.000 1.989 159 L HA -0.393 nan 4.340 nan 0.000 0.211 159 L C 1.699 178.518 176.870 -0.084 0.000 1.071 159 L CA 3.664 58.443 54.840 -0.101 0.000 0.749 159 L CB -0.315 41.692 42.059 -0.088 0.000 0.890 159 L HN -0.402 7.749 8.230 -0.132 0.000 0.431 160 I N -1.721 118.794 120.570 -0.093 0.000 2.179 160 I HA -0.664 nan 4.170 nan 0.000 0.242 160 I C 1.601 177.703 176.117 -0.026 0.000 1.088 160 I CA 4.355 65.620 61.300 -0.059 0.000 1.357 160 I CB -0.630 37.334 38.000 -0.060 0.000 1.051 160 I HN -0.027 8.112 8.210 -0.119 0.000 0.409 161 A N 0.165 122.967 122.820 -0.030 0.000 1.892 161 A HA -0.361 nan 4.320 nan 0.000 0.218 161 A C 2.020 179.663 177.584 0.098 0.000 1.188 161 A CA 3.452 55.562 52.037 0.122 0.000 0.631 161 A CB -0.947 18.220 19.000 0.278 0.000 0.822 161 A HN 0.197 8.266 8.150 -0.136 0.000 0.447 162 L N -2.736 118.502 121.223 0.026 0.000 2.056 162 L HA -0.482 nan 4.340 nan 0.000 0.207 162 L C 2.501 179.346 176.870 -0.042 0.000 1.078 162 L CA 3.039 57.861 54.840 -0.030 0.000 0.749 162 L CB -0.353 41.653 42.059 -0.087 0.000 0.901 162 L HN -0.170 8.057 8.230 -0.006 0.000 0.433 163 Q N -1.242 118.542 119.800 -0.027 0.000 2.084 163 Q HA -0.418 nan 4.340 nan 0.000 0.202 163 Q C 2.780 178.779 176.000 -0.002 0.000 0.978 163 Q CA 3.701 59.498 55.803 -0.010 0.000 0.844 163 Q CB -0.183 28.551 28.738 -0.006 0.000 0.898 163 Q HN 0.145 8.396 8.270 -0.032 0.000 0.426 164 T N 2.515 117.071 114.554 0.004 0.000 2.643 164 T HA -0.220 nan 4.350 nan 0.000 0.264 164 T C 2.295 177.002 174.700 0.011 0.000 1.045 164 T CA 4.458 66.563 62.100 0.008 0.000 1.155 164 T CB -0.434 68.442 68.868 0.014 0.000 0.863 164 T HN 0.054 8.298 8.240 0.006 0.000 0.420 165 L N -0.881 120.356 121.223 0.025 0.000 2.046 165 L HA -0.286 nan 4.340 nan 0.000 0.208 165 L C 1.933 178.799 176.870 -0.006 0.000 1.077 165 L CA 2.775 57.629 54.840 0.023 0.000 0.747 165 L CB -0.055 42.038 42.059 0.057 0.000 0.896 165 L HN -0.134 8.121 8.230 0.041 0.000 0.432 166 L N -5.604 115.598 121.223 -0.035 0.000 2.395 166 L HA -0.071 nan 4.340 nan 0.000 0.218 166 L C 0.912 177.791 176.870 0.016 0.000 1.130 166 L CA 0.383 55.201 54.840 -0.036 0.000 0.826 166 L CB 0.267 42.263 42.059 -0.105 0.000 0.941 166 L HN 0.003 8.207 8.230 -0.044 0.000 0.451 167 G N -1.520 107.289 108.800 0.015 0.000 2.246 167 G HA2 -0.396 nan 3.960 nan 0.000 0.273 167 G HA3 -0.396 nan 3.960 nan 0.000 0.273 167 G C -1.361 173.562 174.900 0.038 0.000 1.055 167 G CA 0.740 45.854 45.100 0.024 0.000 0.851 167 G HN -0.363 7.898 8.290 0.006 0.033 0.500 168 T N -1.873 112.709 114.554 0.047 0.000 2.932 168 T HA 0.197 nan 4.350 nan 0.000 0.318 168 T C -2.287 172.452 174.700 0.064 0.000 1.265 168 T CA -1.021 61.120 62.100 0.067 0.000 1.036 168 T CB 2.953 71.892 68.868 0.118 0.000 1.209 168 T HN -0.741 7.520 8.240 0.035 0.000 0.484 169 N N -0.573 118.165 118.700 0.063 0.000 2.422 169 N HA -0.042 nan 4.740 nan 0.000 0.181 169 N C -0.217 175.360 175.510 0.111 0.000 1.080 169 N CA 0.425 53.511 53.050 0.061 0.000 0.893 169 N CB 0.407 38.919 38.487 0.042 0.000 0.973 169 N HN 0.346 8.760 8.380 0.057 0.000 0.456 170 N N 0.714 119.510 118.700 0.160 0.000 2.892 170 N HA -0.036 nan 4.740 nan 0.000 0.300 170 N C -2.162 173.604 175.510 0.428 0.000 1.211 170 N CA 0.401 53.640 53.050 0.315 0.000 1.158 170 N CB -1.191 37.422 38.487 0.211 0.000 1.455 170 N HN -0.108 8.294 8.380 0.129 0.055 0.524 171 V N 0.335 120.365 119.914 0.193 0.000 2.925 171 V HA 0.784 nan 4.120 nan 0.000 0.311 171 V C -2.455 173.340 176.094 -0.498 0.000 1.104 171 V CA -1.265 60.956 62.300 -0.133 0.000 0.954 171 V CB 4.367 36.149 31.823 -0.068 0.000 1.022 171 V HN -0.089 8.168 8.190 0.177 0.039 0.427 172 A N 4.218 126.500 122.820 -0.896 0.000 2.486 172 A HA 0.935 nan 4.320 nan 0.000 0.300 172 A C -2.715 174.474 177.584 -0.658 0.000 1.048 172 A CA -1.244 50.181 52.037 -1.021 0.000 0.696 172 A CB 3.419 21.153 19.000 -2.109 0.000 1.278 172 A HN 0.692 8.338 8.150 -0.840 0.000 0.405 173 V N 1.478 121.211 119.914 -0.302 0.000 2.709 173 V HA 0.728 nan 4.120 nan 0.000 0.308 173 V C -2.100 174.071 176.094 0.128 0.000 1.062 173 V CA -0.962 61.312 62.300 -0.043 0.000 0.901 173 V CB 3.445 35.240 31.823 -0.046 0.000 1.003 173 V HN 0.680 8.714 8.190 -0.260 0.000 0.425 174 S N 3.819 119.657 115.700 0.229 0.000 2.538 174 S HA 0.979 nan 4.470 nan 0.000 0.288 174 S C -1.904 172.761 174.600 0.108 0.000 1.108 174 S CA -2.125 56.191 58.200 0.194 0.000 0.971 174 S CB 2.016 65.345 63.200 0.216 0.000 1.041 174 S HN 0.552 9.001 8.310 0.233 0.000 0.483 175 I N 5.340 125.956 120.570 0.077 0.000 2.499 175 I HA 0.497 nan 4.170 nan 0.000 0.288 175 I C -2.696 173.451 176.117 0.049 0.000 1.048 175 I CA -0.652 60.683 61.300 0.057 0.000 1.062 175 I CB 3.890 41.923 38.000 0.055 0.000 1.238 175 I HN 0.963 9.221 8.210 0.080 0.000 0.426 176 D N 7.048 127.468 120.400 0.033 0.000 2.408 176 D HA 0.746 nan 4.640 nan 0.000 0.243 176 D C -2.525 173.787 176.300 0.020 0.000 1.075 176 D CA -1.337 52.677 54.000 0.022 0.000 0.832 176 D CB 3.420 44.219 40.800 -0.003 0.000 1.162 176 D HN 0.203 8.589 8.370 0.028 0.000 0.515 177 A N 3.673 126.516 122.820 0.038 0.000 2.606 177 A HA 0.870 nan 4.320 nan 0.000 0.293 177 A C -2.693 174.920 177.584 0.048 0.000 1.082 177 A CA -0.833 51.213 52.037 0.015 0.000 0.685 177 A CB 4.222 23.200 19.000 -0.038 0.000 1.284 177 A HN 0.902 9.089 8.150 0.062 0.000 0.408 178 V N 0.087 119.996 119.914 -0.009 0.000 2.459 178 V HA 0.372 nan 4.120 nan 0.000 0.295 178 V C -1.175 174.880 176.094 -0.066 0.000 1.029 178 V CA -1.047 61.240 62.300 -0.022 0.000 0.874 178 V CB 1.892 33.644 31.823 -0.120 0.000 0.985 178 V HN 0.511 8.579 8.190 -0.028 0.106 0.438 179 H N 6.396 125.414 119.070 -0.087 0.000 2.556 179 H HA 0.406 nan 4.556 nan 0.000 0.310 179 H C 0.660 175.941 175.328 -0.078 0.000 1.057 179 H CA -0.902 55.142 56.048 -0.006 0.000 1.264 179 H CB 1.050 30.820 29.762 0.014 0.000 1.404 179 H HN 0.380 8.772 8.280 0.188 0.000 0.462 180 Y N 4.817 125.167 120.300 0.084 0.000 2.574 180 Y HA -0.243 nan 4.550 nan 0.000 0.294 180 Y C 1.229 177.156 175.900 0.045 0.000 1.142 180 Y CA 3.589 61.721 58.100 0.053 0.000 1.314 180 Y CB -0.356 38.122 38.460 0.030 0.000 0.991 180 Y HN 0.649 9.179 8.280 0.417 0.000 0.555 181 C N -4.598 114.809 119.300 0.178 0.000 2.551 181 C HA 0.199 nan 4.460 nan 0.000 0.284 181 C C 0.192 175.166 174.990 -0.027 0.000 1.329 181 C CA -0.064 58.980 59.018 0.043 0.000 1.683 181 C CB -2.093 25.717 27.740 0.117 0.000 1.730 181 C HN 0.190 8.521 8.230 0.246 0.046 0.591 182 V N 0.993 120.907 119.914 0.001 0.000 3.251 182 V HA 0.076 nan 4.120 nan 0.000 0.239 182 V C 1.027 177.087 176.094 -0.058 0.000 1.332 182 V CA 2.125 64.402 62.300 -0.038 0.000 1.224 182 V CB 1.147 32.946 31.823 -0.040 0.000 1.004 182 V HN -0.110 7.901 8.190 0.024 0.193 0.464 183 K N 0.935 121.280 120.400 -0.091 0.000 2.044 183 K HA -0.117 nan 4.320 nan 0.000 0.204 183 K C 1.396 177.969 176.600 -0.044 0.000 1.045 183 K CA 3.064 59.275 56.287 -0.127 0.000 0.951 183 K CB 0.461 32.760 32.500 -0.334 0.000 0.738 183 K HN -0.048 8.073 8.250 -0.098 0.070 0.443 184 A N -2.637 120.202 122.820 0.031 0.000 2.206 184 A HA -0.055 nan 4.320 nan 0.000 0.211 184 A C -0.980 176.629 177.584 0.041 0.000 1.158 184 A CA 1.216 53.311 52.037 0.096 0.000 0.761 184 A CB 0.582 19.714 19.000 0.219 0.000 0.801 184 A HN -0.044 8.011 8.150 0.045 0.122 0.473 185 R N -6.241 114.259 120.500 0.000 0.000 2.764 185 R HA 0.002 nan 4.340 nan 0.000 0.276 185 R C -0.766 175.504 176.300 -0.051 0.000 1.021 185 R CA -0.252 55.834 56.100 -0.024 0.000 0.870 185 R CB 1.435 31.717 30.300 -0.031 0.000 1.293 185 R HN -0.843 7.374 8.270 -0.012 0.046 0.469 186 G N 1.819 110.590 108.800 -0.048 0.000 2.559 186 G HA2 -0.345 nan 3.960 nan 0.000 0.282 186 G HA3 -0.345 nan 3.960 nan 0.000 0.282 186 G C -0.333 174.549 174.900 -0.029 0.000 1.177 186 G CA 0.952 46.025 45.100 -0.045 0.000 0.960 186 G HN 0.267 8.535 8.290 -0.036 0.000 0.540 187 I N 4.796 125.347 120.570 -0.032 0.000 2.928 187 I HA -0.130 nan 4.170 nan 0.000 0.266 187 I C -0.548 175.553 176.117 -0.026 0.000 1.234 187 I CA -0.405 60.880 61.300 -0.026 0.000 1.483 187 I CB 0.202 38.185 38.000 -0.028 0.000 1.097 187 I HN 0.182 8.368 8.210 -0.039 0.000 0.455 188 R N -1.530 118.952 120.500 -0.031 0.000 3.251 188 R HA -0.329 nan 4.340 nan 0.000 0.249 188 R C -1.171 175.109 176.300 -0.033 0.000 0.949 188 R CA 0.529 56.612 56.100 -0.028 0.000 0.645 188 R CB -2.470 27.820 30.300 -0.016 0.000 1.065 188 R HN -0.651 7.559 8.270 -0.036 0.038 0.452 189 D N -0.431 119.943 120.400 -0.044 0.000 2.393 189 D HA 0.107 nan 4.640 nan 0.000 0.232 189 D C 0.003 176.268 176.300 -0.059 0.000 1.192 189 D CA -0.230 53.743 54.000 -0.044 0.000 0.882 189 D CB 0.664 41.437 40.800 -0.045 0.000 1.038 189 D HN -0.411 7.930 8.370 -0.048 0.000 0.499 190 A N 5.223 128.014 122.820 -0.049 0.000 2.168 190 A HA -0.032 nan 4.320 nan 0.000 0.215 190 A C 0.568 178.119 177.584 -0.055 0.000 1.152 190 A CA 2.113 54.116 52.037 -0.056 0.000 0.716 190 A CB 0.198 19.180 19.000 -0.031 0.000 0.794 190 A HN 0.256 8.384 8.150 -0.036 0.000 0.465 191 T N -5.486 109.042 114.554 -0.045 0.000 2.978 191 T HA 0.164 nan 4.350 nan 0.000 0.248 191 T C 0.795 175.472 174.700 -0.037 0.000 1.018 191 T CA -0.473 61.606 62.100 -0.036 0.000 1.026 191 T CB 0.348 69.203 68.868 -0.021 0.000 1.032 191 T HN -0.450 7.938 8.240 -0.041 -0.173 0.485 192 S N 5.260 120.935 115.700 -0.041 0.000 2.579 192 S HA -0.082 nan 4.470 nan 0.000 0.275 192 S C -0.491 174.090 174.600 -0.032 0.000 1.345 192 S CA 0.747 58.926 58.200 -0.035 0.000 1.031 192 S CB 0.973 64.151 63.200 -0.038 0.000 0.892 192 S HN -0.252 8.333 8.310 -0.045 -0.302 0.529 193 A N 1.819 124.629 122.820 -0.016 0.000 2.515 193 A HA 0.431 nan 4.320 nan 0.000 0.298 193 A C -1.251 176.343 177.584 0.018 0.000 1.059 193 A CA -0.290 51.751 52.037 0.007 0.000 0.698 193 A CB 2.636 21.632 19.000 -0.007 0.000 1.289 193 A HN 0.046 8.186 8.150 -0.017 0.000 0.404 194 T N 3.338 117.928 114.554 0.059 0.000 2.859 194 T HA 0.323 nan 4.350 nan 0.000 0.281 194 T C -1.043 173.693 174.700 0.059 0.000 1.005 194 T CA -0.471 61.659 62.100 0.049 0.000 1.025 194 T CB 1.808 70.708 68.868 0.053 0.000 0.977 194 T HN 0.448 8.754 8.240 0.110 0.000 0.458 195 T N 6.111 120.689 114.554 0.039 0.000 2.841 195 T HA 0.651 nan 4.350 nan 0.000 0.285 195 T C -1.118 173.610 174.700 0.047 0.000 0.991 195 T CA -0.264 61.860 62.100 0.040 0.000 0.966 195 T CB 1.629 70.511 68.868 0.023 0.000 0.962 195 T HN 0.266 8.522 8.240 0.026 0.000 0.438 196 T N 2.280 116.869 114.554 0.059 0.000 2.893 196 T HA 0.584 nan 4.350 nan 0.000 0.291 196 T C -1.981 172.764 174.700 0.075 0.000 1.028 196 T CA -1.687 60.450 62.100 0.061 0.000 0.995 196 T CB 2.251 71.155 68.868 0.061 0.000 1.051 196 T HN 0.701 8.979 8.240 0.063 0.000 0.470 197 T N -2.003 112.600 114.554 0.081 0.000 2.912 197 T HA 0.796 nan 4.350 nan 0.000 0.299 197 T C -1.303 173.442 174.700 0.076 0.000 1.052 197 T CA -1.768 60.400 62.100 0.112 0.000 0.996 197 T CB 2.358 71.333 68.868 0.179 0.000 1.070 197 T HN -0.200 8.083 8.240 0.071 0.000 0.465 198 S N 3.527 119.254 115.700 0.045 0.000 2.605 198 S HA 0.471 nan 4.470 nan 0.000 0.308 198 S C -1.228 173.350 174.600 -0.038 0.000 1.113 198 S CA -0.865 57.339 58.200 0.006 0.000 1.049 198 S CB 2.322 65.513 63.200 -0.015 0.000 1.001 198 S HN 0.771 9.108 8.310 0.045 0.000 0.480 199 L N 4.621 125.837 121.223 -0.011 0.000 2.334 199 L HA 0.797 nan 4.340 nan 0.000 0.276 199 L C -0.816 176.061 176.870 0.012 0.000 1.014 199 L CA -0.940 53.885 54.840 -0.026 0.000 0.815 199 L CB 2.492 44.592 42.059 0.068 0.000 1.268 199 L HN 0.458 8.700 8.230 0.019 0.000 0.428 200 G N -0.958 107.862 108.800 0.034 0.000 2.533 200 G HA2 0.432 nan 3.960 nan 0.000 0.304 200 G HA3 0.432 nan 3.960 nan 0.000 0.304 200 G C -1.269 173.723 174.900 0.153 0.000 1.263 200 G CA -1.463 43.677 45.100 0.068 0.000 0.964 200 G HN 0.141 8.435 8.290 0.007 0.000 0.479 201 G N 1.199 110.054 108.800 0.091 0.000 2.614 201 G HA2 -0.479 nan 3.960 nan 0.000 0.303 201 G HA3 -0.479 nan 3.960 nan 0.000 0.303 201 G C 1.262 176.179 174.900 0.030 0.000 1.270 201 G CA 1.000 46.140 45.100 0.066 0.000 0.988 201 G HN -0.055 8.271 8.290 0.060 0.000 0.551 202 L N 2.301 123.490 121.223 -0.056 0.000 2.189 202 L HA -0.423 nan 4.340 nan 0.000 0.214 202 L C 2.570 179.312 176.870 -0.213 0.000 1.097 202 L CA 2.742 57.474 54.840 -0.180 0.000 0.764 202 L CB -0.187 41.685 42.059 -0.312 0.000 0.900 202 L HN 0.141 8.737 8.230 -0.047 -0.394 0.436 203 F N -3.084 116.839 119.950 -0.045 0.000 2.408 203 F HA -0.372 nan 4.527 nan 0.000 0.300 203 F C 1.274 177.058 175.800 -0.027 0.000 1.090 203 F CA 3.359 61.328 58.000 -0.052 0.000 1.427 203 F CB -0.648 38.263 39.000 -0.147 0.000 1.070 203 F HN -0.407 7.892 8.300 0.053 0.033 0.549 204 K N -2.077 118.386 120.400 0.106 0.000 2.344 204 K HA 0.007 nan 4.320 nan 0.000 0.200 204 K C 2.404 179.011 176.600 0.012 0.000 1.132 204 K CA 1.709 58.035 56.287 0.064 0.000 0.935 204 K CB 1.211 33.747 32.500 0.059 0.000 1.089 204 K HN -0.089 8.035 8.250 0.082 0.175 0.496 205 S N 0.560 116.255 115.700 -0.008 0.000 2.338 205 S HA -0.201 nan 4.470 nan 0.000 0.218 205 S C 0.732 175.301 174.600 -0.052 0.000 1.032 205 S CA 2.989 61.172 58.200 -0.028 0.000 0.999 205 S CB 0.179 63.360 63.200 -0.032 0.000 0.905 205 S HN -0.100 8.209 8.310 -0.002 0.000 0.439 206 S N 2.443 118.096 115.700 -0.079 0.000 2.422 206 S HA 0.074 nan 4.470 nan 0.000 0.283 206 S C 0.102 174.631 174.600 -0.119 0.000 1.163 206 S CA -0.534 57.608 58.200 -0.097 0.000 1.054 206 S CB 0.532 63.659 63.200 -0.120 0.000 0.967 206 S HN -0.453 7.693 8.310 -0.090 0.110 0.499 207 Q N 9.168 128.884 119.800 -0.140 0.000 2.226 207 Q HA -0.348 nan 4.340 nan 0.000 0.204 207 Q C 1.382 177.231 176.000 -0.252 0.000 0.975 207 Q CA 3.445 59.088 55.803 -0.267 0.000 0.866 207 Q CB -0.172 28.414 28.738 -0.254 0.000 0.915 207 Q HN 0.826 9.031 8.270 -0.109 0.000 0.440 208 N N -0.635 117.994 118.700 -0.118 0.000 2.039 208 N HA -0.251 nan 4.740 nan 0.000 0.193 208 N C 1.864 177.358 175.510 -0.026 0.000 1.044 208 N CA 3.329 56.351 53.050 -0.047 0.000 0.847 208 N CB -0.321 38.142 38.487 -0.040 0.000 1.030 208 N HN -0.253 8.038 8.380 -0.104 0.027 0.422 209 T N 3.466 117.972 114.554 -0.080 0.000 2.674 209 T HA -0.322 nan 4.350 nan 0.000 0.265 209 T C 1.780 176.506 174.700 0.044 0.000 1.039 209 T CA 4.353 66.386 62.100 -0.112 0.000 1.150 209 T CB -0.448 68.213 68.868 -0.345 0.000 0.864 209 T HN -0.636 7.537 8.240 -0.110 0.000 0.427 210 R N 1.441 121.963 120.500 0.037 0.000 2.112 210 R HA -0.517 nan 4.340 nan 0.000 0.242 210 R C 1.937 178.430 176.300 0.321 0.000 1.137 210 R CA 3.781 59.997 56.100 0.193 0.000 0.944 210 R CB -0.091 30.222 30.300 0.021 0.000 0.857 210 R HN 0.221 8.455 8.270 -0.061 0.000 0.435 211 H N -1.919 117.241 119.070 0.150 0.000 2.423 211 H HA -0.222 nan 4.556 nan 0.000 0.297 211 H C 2.742 178.144 175.328 0.122 0.000 1.075 211 H CA 2.334 58.452 56.048 0.118 0.000 1.342 211 H CB 0.034 29.837 29.762 0.069 0.000 1.395 211 H HN -0.067 8.214 8.280 0.000 0.000 0.530 212 E N 0.306 120.659 120.200 0.256 0.000 2.077 212 E HA -0.411 nan 4.350 nan 0.000 0.193 212 E C 2.212 178.962 176.600 0.249 0.000 0.989 212 E CA 2.897 59.418 56.400 0.202 0.000 0.800 212 E CB -0.178 29.620 29.700 0.163 0.000 0.746 212 E HN -0.477 7.938 8.360 0.222 0.079 0.452 213 F N 1.130 121.211 119.950 0.218 0.000 2.060 213 F HA -0.309 nan 4.527 nan 0.000 0.295 213 F C 1.150 177.043 175.800 0.156 0.000 1.120 213 F CA 2.869 61.003 58.000 0.223 0.000 1.205 213 F CB 0.324 39.520 39.000 0.325 0.000 0.986 213 F HN -0.393 8.202 8.300 0.499 0.004 0.470 214 L N -2.471 118.740 121.223 -0.021 0.000 2.043 214 L HA -0.534 nan 4.340 nan 0.000 0.212 214 L C 2.781 179.558 176.870 -0.156 0.000 1.075 214 L CA 2.986 57.731 54.840 -0.158 0.000 0.752 214 L CB -0.591 41.530 42.059 0.103 0.000 0.891 214 L HN -0.038 8.404 8.230 0.354 0.000 0.432 215 R N 0.333 120.804 120.500 -0.047 0.000 2.081 215 R HA -0.276 nan 4.340 nan 0.000 0.235 215 R C 1.077 177.350 176.300 -0.045 0.000 1.131 215 R CA 2.925 59.003 56.100 -0.036 0.000 0.960 215 R CB -0.140 30.169 30.300 0.015 0.000 0.856 215 R HN 0.258 8.438 8.270 0.035 0.111 0.436 216 A N -3.806 118.984 122.820 -0.049 0.000 2.066 216 A HA -0.033 nan 4.320 nan 0.000 0.218 216 A C -0.722 176.860 177.584 -0.004 0.000 1.157 216 A CA 0.750 52.797 52.037 0.017 0.000 0.670 216 A CB 0.044 19.061 19.000 0.029 0.000 0.804 216 A HN -0.369 7.650 8.150 -0.054 0.099 0.453 217 V N -2.107 117.673 119.914 -0.224 0.000 2.843 217 V HA -0.194 nan 4.120 nan 0.000 0.305 217 V C 0.186 176.265 176.094 -0.025 0.000 1.065 217 V CA 0.577 62.760 62.300 -0.194 0.000 1.116 217 V CB -0.439 31.174 31.823 -0.350 0.000 0.968 217 V HN -0.739 7.088 8.190 -0.333 0.163 0.487 218 R N 5.886 126.418 120.500 0.053 0.000 1.234 218 R HA -0.386 nan 4.340 nan 0.000 0.419 218 R C -1.954 174.399 176.300 0.089 0.000 1.334 218 R CA 0.337 56.468 56.100 0.051 0.000 1.106 218 R CB -0.378 29.899 30.300 -0.039 0.000 3.296 218 R HN 0.630 8.923 8.270 0.039 0.000 0.499 219 H N 4.777 123.838 119.070 -0.016 0.000 3.017 219 H HA 0.128 nan 4.556 nan 0.000 0.340 219 H C -1.474 173.878 175.328 0.041 0.000 1.014 219 H CA -1.157 54.917 56.048 0.045 0.000 1.341 219 H CB 2.468 32.247 29.762 0.030 0.000 1.739 219 H HN 0.373 8.736 8.280 0.138 0.000 0.506 220 H N 3.801 122.901 119.070 0.049 0.000 2.929 220 H HA -0.081 nan 4.556 nan 0.000 0.317 220 H C 0.458 175.816 175.328 0.051 0.000 1.031 220 H CA 0.733 56.802 56.048 0.035 0.000 1.466 220 H CB 0.433 30.198 29.762 0.006 0.000 1.482 220 H HN 0.329 8.822 8.280 0.356 0.000 0.561 221 N N 0.000 118.765 118.700 0.108 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.097 53.050 0.078 0.000 0.885 221 N CB 0.000 38.536 38.487 0.082 0.000 1.341 221 N HN 0.000 8.408 8.380 0.047 0.000 0.667