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 1n3t_1_G DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY SVKARGIRDA 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.104 63.100 0.007 0.000 0.800 1 P CB 0.000 31.706 31.700 0.010 0.000 0.726 2 S N 1.453 117.155 115.700 0.004 0.000 2.998 2 S HA 0.485 4.955 4.470 -0.000 0.000 0.208 2 S C 0.691 175.293 174.600 0.002 0.000 0.876 2 S CA 0.417 58.618 58.200 0.002 0.000 0.836 2 S CB 0.129 63.326 63.200 -0.005 0.000 0.817 2 S HN 0.439 nan 8.310 nan 0.000 0.631 3 L N -0.385 120.834 121.223 -0.007 0.000 3.223 3 L HA 0.546 4.886 4.340 -0.000 0.000 0.228 3 L C -0.840 176.019 176.870 -0.017 0.000 1.946 3 L CA -0.481 54.353 54.840 -0.009 0.000 1.946 3 L CB 1.149 43.188 42.059 -0.033 0.000 1.990 3 L HN 0.408 nan 8.230 nan 0.000 0.553 4 S N -1.364 114.309 115.700 -0.045 0.000 2.546 4 S HA 0.397 4.867 4.470 -0.000 0.000 0.274 4 S C -0.021 174.525 174.600 -0.090 0.000 1.121 4 S CA -0.766 57.404 58.200 -0.051 0.000 0.887 4 S CB 2.352 65.530 63.200 -0.037 0.000 1.094 4 S HN 0.495 nan 8.310 nan 0.000 0.474 5 K N 1.601 121.960 120.400 -0.068 0.000 2.001 5 K HA -0.186 4.134 4.320 -0.000 0.000 0.214 5 K C 1.651 178.181 176.600 -0.117 0.000 1.050 5 K CA 2.351 58.593 56.287 -0.074 0.000 0.934 5 K CB -0.380 32.093 32.500 -0.045 0.000 0.718 5 K HN 0.693 nan 8.250 nan 0.000 0.443 6 E N 0.724 120.847 120.200 -0.129 0.000 2.023 6 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 6 E C 2.008 178.367 176.600 -0.403 0.000 1.003 6 E CA 1.529 57.814 56.400 -0.191 0.000 0.809 6 E CB -0.423 29.211 29.700 -0.111 0.000 0.755 6 E HN 0.371 nan 8.360 nan 0.000 0.449 7 A N 1.213 123.676 122.820 -0.596 0.000 1.915 7 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 7 A C 2.384 179.702 177.584 -0.443 0.000 1.198 7 A CA 2.628 54.217 52.037 -0.748 0.000 0.647 7 A CB -1.211 17.546 19.000 -0.404 0.000 0.825 7 A HN 0.319 nan 8.150 nan 0.000 0.456 8 A N -0.498 122.154 122.820 -0.280 0.000 1.851 8 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 8 A C 2.215 179.707 177.584 -0.153 0.000 1.195 8 A CA 1.621 53.546 52.037 -0.186 0.000 0.622 8 A CB -0.802 18.126 19.000 -0.120 0.000 0.831 8 A HN 0.498 nan 8.150 nan 0.000 0.444 9 L N -0.455 120.683 121.223 -0.141 0.000 1.990 9 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 9 L C 2.601 179.414 176.870 -0.096 0.000 1.072 9 L CA 1.675 56.454 54.840 -0.103 0.000 0.755 9 L CB -0.771 41.239 42.059 -0.082 0.000 0.889 9 L HN 0.282 nan 8.230 nan 0.000 0.432 10 V N -0.656 119.190 119.914 -0.114 0.000 2.252 10 V HA -0.373 3.747 4.120 -0.000 0.000 0.249 10 V C 2.474 178.582 176.094 0.023 0.000 1.056 10 V CA 2.334 64.631 62.300 -0.004 0.000 1.022 10 V CB -0.855 30.996 31.823 0.047 0.000 0.641 10 V HN 0.540 nan 8.190 nan 0.000 0.445 11 H N 0.957 119.874 119.070 -0.255 0.000 2.265 11 H HA -0.204 4.352 4.556 -0.000 0.000 0.295 11 H C 2.275 177.506 175.328 -0.161 0.000 1.084 11 H CA 2.502 58.332 56.048 -0.364 0.000 1.261 11 H CB -0.303 28.988 29.762 -0.785 0.000 1.360 11 H HN 0.586 nan 8.280 nan 0.000 0.487 12 E N 0.150 120.169 120.200 -0.302 0.000 2.070 12 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 12 E C 2.477 178.959 176.600 -0.197 0.000 1.004 12 E CA 0.987 57.213 56.400 -0.289 0.000 0.805 12 E CB -0.356 29.254 29.700 -0.150 0.000 0.744 12 E HN 0.611 nan 8.360 nan 0.000 0.451 13 A N 1.398 124.147 122.820 -0.118 0.000 1.948 13 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 13 A C 2.243 179.786 177.584 -0.069 0.000 1.177 13 A CA 1.434 53.428 52.037 -0.071 0.000 0.636 13 A CB -0.706 18.274 19.000 -0.034 0.000 0.815 13 A HN 0.153 nan 8.150 nan 0.000 0.449 14 L N -0.814 120.368 121.223 -0.068 0.000 2.072 14 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 14 L C 2.493 179.315 176.870 -0.080 0.000 1.079 14 L CA 0.898 55.714 54.840 -0.040 0.000 0.752 14 L CB -0.606 41.488 42.059 0.059 0.000 0.906 14 L HN 0.239 nan 8.230 nan 0.000 0.436 15 V N 0.417 120.222 119.914 -0.182 0.000 2.332 15 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 15 V C 2.830 178.859 176.094 -0.108 0.000 1.055 15 V CA 1.793 63.987 62.300 -0.176 0.000 1.038 15 V CB -1.126 30.513 31.823 -0.308 0.000 0.651 15 V HN 0.474 nan 8.190 nan 0.000 0.450 16 A N 0.096 122.851 122.820 -0.108 0.000 1.908 16 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 16 A C 2.350 179.904 177.584 -0.050 0.000 1.181 16 A CA 2.268 54.262 52.037 -0.072 0.000 0.627 16 A CB -0.482 18.478 19.000 -0.068 0.000 0.818 16 A HN 0.457 nan 8.150 nan 0.000 0.445 17 R N -1.683 118.789 120.500 -0.047 0.000 2.276 17 R HA 0.209 4.549 4.340 -0.000 0.000 0.196 17 R C 1.173 177.457 176.300 -0.027 0.000 0.961 17 R CA 0.986 57.067 56.100 -0.033 0.000 1.024 17 R CB -0.093 30.189 30.300 -0.031 0.000 0.940 17 R HN 0.801 nan 8.270 nan 0.000 0.480 18 G N 0.033 108.815 108.800 -0.030 0.000 2.136 18 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 18 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 18 G C 0.278 175.173 174.900 -0.008 0.000 0.989 18 G CA 0.262 45.351 45.100 -0.019 0.000 0.682 18 G HN 0.315 nan 8.290 nan 0.000 0.522 19 L N -0.046 121.172 121.223 -0.009 0.000 2.728 19 L HA 0.282 4.622 4.340 -0.000 0.000 0.235 19 L C 0.818 177.706 176.870 0.030 0.000 1.197 19 L CA -0.234 54.605 54.840 -0.002 0.000 0.992 19 L CB 0.078 42.122 42.059 -0.024 0.000 1.263 19 L HN 0.122 nan 8.230 nan 0.000 0.484 20 E N 0.599 120.828 120.200 0.049 0.000 2.313 20 E HA 0.184 4.534 4.350 -0.000 0.000 0.272 20 E C -0.130 176.526 176.600 0.093 0.000 1.038 20 E CA -0.140 56.330 56.400 0.116 0.000 0.863 20 E CB 1.344 31.119 29.700 0.125 0.000 1.060 20 E HN -0.061 nan 8.360 nan 0.000 0.402 21 T N 4.658 119.282 114.554 0.118 0.000 2.853 21 T HA 0.127 4.477 4.350 -0.000 0.000 0.298 21 T C -2.221 172.501 174.700 0.037 0.000 0.978 21 T CA -0.900 61.235 62.100 0.059 0.000 1.152 21 T CB 0.170 69.063 68.868 0.042 0.000 0.914 21 T HN 0.120 nan 8.240 nan 0.000 0.539 22 P HA 0.096 nan 4.420 nan 0.000 0.242 22 P C -0.831 176.460 177.300 -0.014 0.000 1.116 22 P CA 0.202 63.298 63.100 -0.006 0.000 0.954 22 P CB 0.050 31.735 31.700 -0.026 0.000 0.908 23 L N 3.380 124.607 121.223 0.007 0.000 2.230 23 L HA 0.604 4.944 4.340 -0.000 0.000 0.255 23 L C 0.446 177.317 176.870 0.002 0.000 1.039 23 L CA -0.830 54.011 54.840 0.002 0.000 0.846 23 L CB 1.554 43.630 42.059 0.029 0.000 1.419 23 L HN 0.108 nan 8.230 nan 0.000 0.435 24 R N -0.014 120.482 120.500 -0.006 0.000 2.686 24 R HA 0.536 4.876 4.340 -0.000 0.000 0.286 24 R C -2.404 173.890 176.300 -0.011 0.000 0.969 24 R CA -1.726 54.368 56.100 -0.011 0.000 0.898 24 R CB 1.714 32.000 30.300 -0.023 0.000 1.183 24 R HN 0.357 nan 8.270 nan 0.000 0.456 25 P HA 0.018 nan 4.420 nan 0.000 0.260 25 P C -2.075 175.198 177.300 -0.045 0.000 1.185 25 P CA -0.709 62.383 63.100 -0.014 0.000 0.763 25 P CB 0.392 32.086 31.700 -0.010 0.000 0.776 26 P HA -0.264 nan 4.420 nan 0.000 0.218 26 P C 0.806 178.000 177.300 -0.177 0.000 1.152 26 P CA 1.304 64.352 63.100 -0.087 0.000 0.857 26 P CB 0.046 31.718 31.700 -0.047 0.000 0.787 27 V N -3.975 115.865 119.914 -0.124 0.000 0.668 27 V HA -0.314 3.806 4.120 -0.000 0.000 0.092 27 V C 0.632 176.678 176.094 -0.081 0.000 1.112 27 V CA 2.120 64.342 62.300 -0.131 0.000 3.171 27 V CB -2.076 29.608 31.823 -0.233 0.000 0.369 27 V HN 0.447 nan 8.190 nan 0.000 0.349 28 H N 0.880 119.960 119.070 0.018 0.000 2.616 28 H HA 0.783 5.339 4.556 -0.000 0.000 0.353 28 H C -0.366 174.974 175.328 0.020 0.000 1.170 28 H CA -0.764 55.295 56.048 0.017 0.000 1.212 28 H CB 0.958 30.730 29.762 0.017 0.000 1.653 28 H HN 0.527 nan 8.280 nan 0.000 0.537 29 E N 2.078 122.397 120.200 0.199 0.000 2.122 29 E HA 0.061 4.411 4.350 -0.000 0.000 0.288 29 E C -0.278 176.422 176.600 0.167 0.000 1.260 29 E CA -0.409 56.074 56.400 0.138 0.000 1.344 29 E CB 0.203 29.951 29.700 0.079 0.000 1.337 29 E HN 0.569 nan 8.360 nan 0.000 0.484 30 M N 1.937 121.697 119.600 0.266 0.000 2.248 30 M HA -0.051 4.429 4.480 -0.000 0.000 0.343 30 M C 0.168 176.532 176.300 0.107 0.000 1.243 30 M CA 0.113 55.524 55.300 0.184 0.000 1.025 30 M CB 0.441 33.180 32.600 0.232 0.000 1.759 30 M HN 0.071 nan 8.290 nan 0.000 0.452 31 D N 3.671 124.115 120.400 0.074 0.000 2.583 31 D HA -0.093 4.547 4.640 -0.000 0.000 0.232 31 D C 0.604 176.942 176.300 0.064 0.000 1.128 31 D CA 0.568 54.602 54.000 0.058 0.000 0.859 31 D CB 0.594 41.419 40.800 0.042 0.000 1.169 31 D HN 0.789 nan 8.370 nan 0.000 0.481 32 N N 2.428 121.164 118.700 0.060 0.000 2.166 32 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 32 N C 1.048 176.598 175.510 0.067 0.000 1.019 32 N CA 1.323 54.411 53.050 0.064 0.000 0.856 32 N CB 0.123 38.644 38.487 0.057 0.000 0.993 32 N HN 0.544 nan 8.380 nan 0.000 0.426 33 E N -1.421 118.814 120.200 0.058 0.000 2.208 33 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 33 E C 1.552 178.188 176.600 0.059 0.000 0.988 33 E CA 1.141 57.576 56.400 0.059 0.000 0.828 33 E CB -0.011 29.716 29.700 0.045 0.000 0.763 33 E HN 0.333 nan 8.360 nan 0.000 0.478 34 T N 0.871 115.458 114.554 0.055 0.000 2.821 34 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 34 T C 1.732 176.472 174.700 0.067 0.000 1.046 34 T CA 0.895 63.026 62.100 0.052 0.000 1.139 34 T CB -0.069 68.829 68.868 0.050 0.000 0.871 34 T HN 0.135 nan 8.240 nan 0.000 0.454 35 R N 1.081 121.630 120.500 0.082 0.000 2.092 35 R HA 0.046 4.386 4.340 -0.000 0.000 0.231 35 R C 2.516 178.881 176.300 0.107 0.000 1.119 35 R CA 0.931 57.091 56.100 0.100 0.000 0.970 35 R CB -0.141 30.223 30.300 0.107 0.000 0.864 35 R HN 0.368 nan 8.270 nan 0.000 0.440 36 K N 0.672 121.132 120.400 0.100 0.000 2.097 36 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 36 K C 2.264 178.923 176.600 0.099 0.000 1.049 36 K CA 1.811 58.161 56.287 0.105 0.000 0.933 36 K CB -0.093 32.476 32.500 0.114 0.000 0.717 36 K HN 0.195 nan 8.250 nan 0.000 0.442 37 S N 0.857 116.604 115.700 0.078 0.000 2.453 37 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 37 S C 1.955 176.569 174.600 0.024 0.000 1.005 37 S CA 0.651 58.880 58.200 0.049 0.000 0.949 37 S CB -0.278 62.939 63.200 0.029 0.000 0.774 37 S HN 0.161 nan 8.310 nan 0.000 0.510 38 L N 0.464 121.712 121.223 0.041 0.000 2.084 38 L HA 0.196 4.536 4.340 -0.000 0.000 0.202 38 L C 2.580 179.480 176.870 0.050 0.000 1.074 38 L CA 0.794 55.643 54.840 0.014 0.000 0.757 38 L CB -0.454 41.650 42.059 0.075 0.000 0.918 38 L HN 0.251 nan 8.230 nan 0.000 0.444 39 I N 0.290 120.952 120.570 0.154 0.000 2.163 39 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 39 I C 2.840 179.036 176.117 0.133 0.000 1.085 39 I CA 1.341 62.773 61.300 0.219 0.000 1.347 39 I CB -0.537 37.583 38.000 0.200 0.000 1.044 39 I HN 0.233 nan 8.210 nan 0.000 0.408 40 A N 1.135 123.997 122.820 0.072 0.000 1.892 40 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 40 A C 2.447 180.040 177.584 0.016 0.000 1.188 40 A CA 2.182 54.243 52.037 0.041 0.000 0.631 40 A CB -1.571 17.468 19.000 0.065 0.000 0.822 40 A HN 0.489 nan 8.150 nan 0.000 0.447 41 G N -0.972 107.807 108.800 -0.035 0.000 2.514 41 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 41 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 41 G C 1.470 176.321 174.900 -0.082 0.000 1.198 41 G CA 1.222 46.261 45.100 -0.102 0.000 0.780 41 G HN 0.680 nan 8.290 nan 0.000 0.565 42 H N -0.206 118.880 119.070 0.026 0.000 2.353 42 H HA -0.075 4.481 4.556 -0.000 0.000 0.298 42 H C 2.785 178.124 175.328 0.017 0.000 1.103 42 H CA 1.604 57.666 56.048 0.024 0.000 1.293 42 H CB -0.245 29.538 29.762 0.035 0.000 1.372 42 H HN 0.208 nan 8.280 nan 0.000 0.501 43 M N 0.305 119.982 119.600 0.127 0.000 2.132 43 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 43 M C 2.333 178.655 176.300 0.037 0.000 1.065 43 M CA 1.171 56.507 55.300 0.060 0.000 1.122 43 M CB -1.259 31.346 32.600 0.009 0.000 1.365 43 M HN 0.193 nan 8.290 nan 0.000 0.411 44 T N 0.270 114.839 114.554 0.026 0.000 2.720 44 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 44 T C 1.762 176.474 174.700 0.019 0.000 1.037 44 T CA 1.255 63.362 62.100 0.013 0.000 1.144 44 T CB -0.172 68.696 68.868 0.000 0.000 0.864 44 T HN 0.357 nan 8.240 nan 0.000 0.444 45 E N 1.008 121.226 120.200 0.031 0.000 2.007 45 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 45 E C 2.381 179.004 176.600 0.039 0.000 0.999 45 E CA 1.000 57.423 56.400 0.038 0.000 0.811 45 E CB -0.483 29.256 29.700 0.065 0.000 0.762 45 E HN 0.494 nan 8.360 nan 0.000 0.450 46 I N 1.095 121.695 120.570 0.050 0.000 2.145 46 I HA -0.339 3.831 4.170 -0.000 0.000 0.244 46 I C 2.717 178.851 176.117 0.027 0.000 1.075 46 I CA 1.315 62.638 61.300 0.039 0.000 1.332 46 I CB -0.373 37.652 38.000 0.042 0.000 1.033 46 I HN 0.121 nan 8.210 nan 0.000 0.410 47 M N -0.383 119.231 119.600 0.023 0.000 2.202 47 M HA -0.253 4.227 4.480 -0.000 0.000 0.262 47 M C 2.264 178.573 176.300 0.014 0.000 1.063 47 M CA 1.753 57.062 55.300 0.016 0.000 1.097 47 M CB -0.450 32.156 32.600 0.011 0.000 1.382 47 M HN 0.330 nan 8.290 nan 0.000 0.413 48 Q N 0.118 119.927 119.800 0.015 0.000 2.172 48 Q HA -0.020 4.320 4.340 -0.000 0.000 0.200 48 Q C 1.867 177.875 176.000 0.014 0.000 0.964 48 Q CA 0.862 56.672 55.803 0.012 0.000 0.855 48 Q CB -0.019 28.726 28.738 0.012 0.000 0.918 48 Q HN 0.524 nan 8.270 nan 0.000 0.444 49 L N 0.492 121.725 121.223 0.017 0.000 2.622 49 L HA -0.055 4.285 4.340 -0.000 0.000 0.233 49 L C 1.300 178.179 176.870 0.015 0.000 1.156 49 L CA 0.497 55.347 54.840 0.017 0.000 0.866 49 L CB 0.196 42.267 42.059 0.021 0.000 0.980 49 L HN 0.231 nan 8.230 nan 0.000 0.448 50 L N -1.077 120.154 121.223 0.014 0.000 2.906 50 L HA 0.217 4.557 4.340 -0.000 0.000 0.255 50 L C 0.186 177.063 176.870 0.011 0.000 1.166 50 L CA -0.199 54.649 54.840 0.013 0.000 0.977 50 L CB 0.219 42.287 42.059 0.015 0.000 1.313 50 L HN 0.235 nan 8.230 nan 0.000 0.549 51 N N 1.131 119.837 118.700 0.010 0.000 2.758 51 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 51 N C -0.484 175.030 175.510 0.007 0.000 1.076 51 N CA 0.761 53.816 53.050 0.008 0.000 0.696 51 N CB -1.450 37.042 38.487 0.007 0.000 0.979 51 N HN 0.310 nan 8.380 nan 0.000 0.550 52 L N 0.565 121.793 121.223 0.007 0.000 2.264 52 L HA 0.230 4.570 4.340 -0.000 0.000 0.289 52 L C 0.798 177.671 176.870 0.004 0.000 1.044 52 L CA -0.659 54.184 54.840 0.005 0.000 0.807 52 L CB 1.023 43.086 42.059 0.006 0.000 1.192 52 L HN -0.095 nan 8.230 nan 0.000 0.425 53 D N 3.860 124.262 120.400 0.003 0.000 2.482 53 D HA 0.033 4.673 4.640 -0.000 0.000 0.244 53 D C 1.082 177.382 176.300 0.002 0.000 1.242 53 D CA 0.220 54.221 54.000 0.002 0.000 1.097 53 D CB 0.374 41.175 40.800 0.002 0.000 1.109 53 D HN 0.398 nan 8.370 nan 0.000 0.510 54 L N 1.750 122.974 121.223 0.002 0.000 2.749 54 L HA -0.030 4.310 4.340 -0.000 0.000 0.245 54 L C 1.941 178.811 176.870 0.000 0.000 1.156 54 L CA 0.208 55.048 54.840 0.001 0.000 0.890 54 L CB -0.390 41.670 42.059 0.002 0.000 1.036 54 L HN 0.354 nan 8.230 nan 0.000 0.441 55 A N -0.607 122.213 122.820 -0.000 0.000 1.997 55 A HA -0.074 4.246 4.320 -0.000 0.000 0.212 55 A C 0.897 178.480 177.584 -0.001 0.000 1.178 55 A CA -0.044 51.992 52.037 -0.001 0.000 0.698 55 A CB -0.157 18.842 19.000 -0.001 0.000 0.842 55 A HN 0.389 nan 8.150 nan 0.000 0.458 56 D N 1.161 121.561 120.400 -0.001 0.000 2.571 56 D HA -0.055 4.585 4.640 -0.000 0.000 0.231 56 D C 0.877 177.176 176.300 -0.001 0.000 1.133 56 D CA 0.726 54.725 54.000 -0.001 0.000 0.862 56 D CB 0.559 41.359 40.800 -0.001 0.000 1.179 56 D HN 0.436 nan 8.370 nan 0.000 0.474 57 D N 1.715 122.114 120.400 -0.001 0.000 2.265 57 D HA -0.191 4.449 4.640 -0.000 0.000 0.208 57 D C 1.348 177.648 176.300 -0.001 0.000 0.977 57 D CA 0.775 54.774 54.000 -0.001 0.000 0.871 57 D CB -0.090 40.709 40.800 -0.002 0.000 0.925 57 D HN 0.265 nan 8.370 nan 0.000 0.485 58 S N -0.085 115.615 115.700 -0.001 0.000 2.384 58 S HA 0.079 4.549 4.470 -0.000 0.000 0.217 58 S C 2.118 176.718 174.600 -0.001 0.000 1.041 58 S CA -0.192 58.008 58.200 -0.001 0.000 0.948 58 S CB -0.307 62.892 63.200 -0.003 0.000 0.872 58 S HN 0.183 nan 8.310 nan 0.000 0.512 59 L N 1.595 122.817 121.223 -0.001 0.000 2.261 59 L HA -0.103 4.237 4.340 -0.000 0.000 0.216 59 L C 2.577 179.447 176.870 0.001 0.000 1.114 59 L CA 1.048 55.887 54.840 -0.001 0.000 0.777 59 L CB -0.478 41.581 42.059 -0.001 0.000 0.910 59 L HN 0.491 nan 8.230 nan 0.000 0.440 60 M N -0.437 119.165 119.600 0.003 0.000 2.149 60 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 60 M C 1.891 178.199 176.300 0.014 0.000 1.064 60 M CA 1.745 57.048 55.300 0.005 0.000 1.102 60 M CB 0.062 32.663 32.600 0.002 0.000 1.369 60 M HN 0.160 nan 8.290 nan 0.000 0.408 61 E N -0.864 119.348 120.200 0.019 0.000 2.400 61 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 61 E C 1.804 178.426 176.600 0.037 0.000 1.012 61 E CA 0.822 57.248 56.400 0.044 0.000 0.875 61 E CB -0.213 29.517 29.700 0.051 0.000 0.859 61 E HN 0.500 nan 8.360 nan 0.000 0.498 62 T N 1.803 116.360 114.554 0.005 0.000 2.649 62 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 62 T C -0.925 173.753 174.700 -0.037 0.000 1.036 62 T CA 1.823 63.910 62.100 -0.023 0.000 1.157 62 T CB -1.160 67.694 68.868 -0.024 0.000 0.861 62 T HN 0.152 nan 8.240 nan 0.000 0.445 63 P HA -0.150 nan 4.420 nan 0.000 0.214 63 P C 1.291 178.589 177.300 -0.002 0.000 1.163 63 P CA 1.440 64.534 63.100 -0.009 0.000 0.889 63 P CB -0.112 31.598 31.700 0.016 0.000 0.790 64 H N -0.367 118.678 119.070 -0.042 0.000 2.421 64 H HA -0.017 4.539 4.556 -0.000 0.000 0.298 64 H C 1.968 177.266 175.328 -0.051 0.000 1.087 64 H CA 1.538 57.563 56.048 -0.037 0.000 1.330 64 H CB -0.266 29.480 29.762 -0.026 0.000 1.388 64 H HN -0.074 nan 8.280 nan 0.000 0.526 65 R N -0.163 120.195 120.500 -0.237 0.000 2.062 65 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 65 R C 2.506 178.639 176.300 -0.279 0.000 1.136 65 R CA 1.648 57.578 56.100 -0.283 0.000 0.948 65 R CB -0.258 29.958 30.300 -0.140 0.000 0.845 65 R HN 0.374 nan 8.270 nan 0.000 0.430 66 I N 0.768 121.185 120.570 -0.255 0.000 2.208 66 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 66 I C 2.670 178.511 176.117 -0.460 0.000 1.097 66 I CA 1.314 62.379 61.300 -0.392 0.000 1.363 66 I CB -0.556 37.202 38.000 -0.402 0.000 1.051 66 I HN 0.214 nan 8.210 nan 0.000 0.413 67 A N 0.911 123.562 122.820 -0.282 0.000 1.865 67 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 67 A C 2.434 179.964 177.584 -0.091 0.000 1.191 67 A CA 1.969 53.928 52.037 -0.130 0.000 0.623 67 A CB -0.628 18.353 19.000 -0.032 0.000 0.826 67 A HN 0.282 nan 8.150 nan 0.000 0.444 68 K N -0.516 119.758 120.400 -0.210 0.000 2.103 68 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 68 K C 2.073 178.611 176.600 -0.103 0.000 1.048 68 K CA 1.899 58.080 56.287 -0.177 0.000 0.930 68 K CB -0.350 31.929 32.500 -0.368 0.000 0.716 68 K HN 0.603 nan 8.250 nan 0.000 0.444 69 M N -0.335 119.182 119.600 -0.139 0.000 2.132 69 M HA -0.194 4.286 4.480 -0.000 0.000 0.263 69 M C 1.576 177.891 176.300 0.026 0.000 1.065 69 M CA 1.494 56.740 55.300 -0.090 0.000 1.122 69 M CB -0.123 32.399 32.600 -0.130 0.000 1.365 69 M HN 0.041 nan 8.290 nan 0.000 0.411 70 Y N -0.093 120.151 120.300 -0.094 0.000 2.220 70 Y HA -0.107 4.443 4.550 -0.000 0.000 0.291 70 Y C 2.465 178.430 175.900 0.109 0.000 1.129 70 Y CA 1.027 59.124 58.100 -0.005 0.000 1.161 70 Y CB -1.165 37.416 38.460 0.202 0.000 0.997 70 Y HN 0.060 nan 8.280 nan 0.000 0.522 71 V N 0.060 120.117 119.914 0.240 0.000 2.256 71 V HA -0.188 3.932 4.120 -0.000 0.000 0.240 71 V C 1.596 177.748 176.094 0.095 0.000 1.036 71 V CA 2.101 64.500 62.300 0.166 0.000 1.008 71 V CB -0.462 31.437 31.823 0.126 0.000 0.648 71 V HN 0.197 nan 8.190 nan 0.000 0.453 72 D N -1.008 119.421 120.400 0.048 0.000 2.349 72 D HA 0.043 4.683 4.640 -0.000 0.000 0.215 72 D C 1.507 177.801 176.300 -0.010 0.000 1.016 72 D CA 0.433 54.445 54.000 0.020 0.000 0.870 72 D CB 0.493 41.299 40.800 0.010 0.000 0.917 72 D HN 0.617 nan 8.370 nan 0.000 0.524 73 E N 0.229 120.409 120.200 -0.035 0.000 3.076 73 E HA 0.171 4.521 4.350 -0.000 0.000 0.279 73 E C 1.969 178.482 176.600 -0.145 0.000 0.945 73 E CA -0.513 55.837 56.400 -0.083 0.000 1.046 73 E CB 0.108 29.750 29.700 -0.096 0.000 2.828 73 E HN -0.034 nan 8.360 nan 0.000 0.582 74 I N 0.514 120.928 120.570 -0.258 0.000 2.479 74 I HA -0.194 3.976 4.170 -0.000 0.000 0.258 74 I C 0.454 176.336 176.117 -0.392 0.000 1.165 74 I CA 1.706 62.765 61.300 -0.400 0.000 1.422 74 I CB -0.082 37.557 38.000 -0.602 0.000 1.087 74 I HN 0.068 nan 8.210 nan 0.000 0.441 75 F N 1.489 121.360 119.950 -0.132 0.000 2.708 75 F HA 0.253 4.780 4.527 -0.000 0.000 0.300 75 F C 2.285 177.985 175.800 -0.166 0.000 1.118 75 F CA -0.075 57.819 58.000 -0.178 0.000 1.307 75 F CB -0.573 38.319 39.000 -0.179 0.000 0.986 75 F HN 0.130 nan 8.300 nan 0.000 0.522 76 S N -0.780 114.909 115.700 -0.020 0.000 2.507 76 S HA -0.058 4.412 4.470 -0.000 0.000 0.235 76 S C 2.128 176.629 174.600 -0.165 0.000 0.988 76 S CA 1.061 59.228 58.200 -0.055 0.000 0.944 76 S CB -0.616 62.557 63.200 -0.046 0.000 0.762 76 S HN 0.363 nan 8.310 nan 0.000 0.526 77 G N 0.914 109.500 108.800 -0.356 0.000 2.920 77 G HA2 0.222 4.182 3.960 -0.000 0.000 0.208 77 G HA3 0.222 4.182 3.960 -0.000 0.000 0.208 77 G C 1.033 175.484 174.900 -0.748 0.000 1.159 77 G CA -0.047 44.502 45.100 -0.917 0.000 0.784 77 G HN 0.555 nan 8.290 nan 0.000 0.535 78 L N 0.283 121.315 121.223 -0.317 0.000 2.627 78 L HA 0.198 4.538 4.340 -0.000 0.000 0.233 78 L C 0.144 176.969 176.870 -0.076 0.000 1.144 78 L CA 0.084 54.821 54.840 -0.172 0.000 0.892 78 L CB 0.201 42.199 42.059 -0.102 0.000 1.039 78 L HN 0.087 nan 8.230 nan 0.000 0.442 79 D N -1.741 118.615 120.400 -0.074 0.000 2.402 79 D HA 0.091 4.731 4.640 -0.000 0.000 0.252 79 D C 0.353 176.719 176.300 0.110 0.000 1.294 79 D CA -0.590 53.436 54.000 0.044 0.000 0.948 79 D CB 0.698 41.527 40.800 0.048 0.000 1.202 79 D HN -0.050 nan 8.370 nan 0.000 0.561 80 Y N 2.259 122.655 120.300 0.161 0.000 2.736 80 Y HA 0.007 4.557 4.550 -0.000 0.000 0.298 80 Y C 2.183 178.122 175.900 0.066 0.000 1.156 80 Y CA 0.952 59.135 58.100 0.140 0.000 1.384 80 Y CB -0.122 38.325 38.460 -0.021 0.000 0.976 80 Y HN 0.594 nan 8.280 nan 0.000 0.556 81 A N -0.433 122.485 122.820 0.163 0.000 2.167 81 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 81 A C 1.839 179.479 177.584 0.094 0.000 1.151 81 A CA 0.953 53.052 52.037 0.103 0.000 0.735 81 A CB -0.164 18.881 19.000 0.076 0.000 0.802 81 A HN 0.356 nan 8.150 nan 0.000 0.467 82 N N -1.339 117.435 118.700 0.124 0.000 2.356 82 N HA 0.096 4.836 4.740 -0.000 0.000 0.178 82 N C 0.132 175.658 175.510 0.026 0.000 1.075 82 N CA -0.244 52.871 53.050 0.107 0.000 0.889 82 N CB -0.133 38.448 38.487 0.156 0.000 0.999 82 N HN 0.459 nan 8.380 nan 0.000 0.464 83 F N 4.466 124.225 119.950 -0.320 0.000 2.628 83 F HA -0.057 4.470 4.527 -0.000 0.000 0.362 83 F C -1.526 174.067 175.800 -0.346 0.000 1.106 83 F CA -0.945 56.612 58.000 -0.739 0.000 1.333 83 F CB 0.318 38.961 39.000 -0.596 0.000 0.996 83 F HN 0.040 nan 8.300 nan 0.000 0.608 84 P HA 0.051 nan 4.420 nan 0.000 0.275 84 P C -1.592 175.661 177.300 -0.077 0.000 1.228 84 P CA -0.388 62.507 63.100 -0.343 0.000 0.786 84 P CB 0.597 32.024 31.700 -0.455 0.000 0.927 85 K N 3.091 123.478 120.400 -0.022 0.000 2.228 85 K HA 0.249 4.569 4.320 -0.000 0.000 0.284 85 K C 0.517 177.134 176.600 0.028 0.000 1.088 85 K CA -0.253 56.056 56.287 0.036 0.000 0.941 85 K CB -0.457 32.054 32.500 0.018 0.000 1.158 85 K HN 0.432 nan 8.250 nan 0.000 0.438 86 I N 1.991 122.609 120.570 0.079 0.000 2.836 86 I HA -0.032 4.138 4.170 -0.000 0.000 0.285 86 I C 0.874 177.014 176.117 0.039 0.000 1.174 86 I CA 0.579 61.916 61.300 0.061 0.000 1.405 86 I CB 0.741 38.815 38.000 0.123 0.000 1.385 86 I HN 0.561 nan 8.210 nan 0.000 0.594 87 T N 5.625 120.194 114.554 0.025 0.000 3.172 87 T HA 0.628 4.978 4.350 -0.000 0.000 0.320 87 T C -1.044 173.668 174.700 0.021 0.000 1.085 87 T CA -0.819 61.294 62.100 0.022 0.000 1.052 87 T CB 0.626 69.504 68.868 0.017 0.000 1.107 87 T HN 0.420 nan 8.240 nan 0.000 0.458 88 L N 3.498 124.736 121.223 0.024 0.000 2.279 88 L HA 0.805 5.145 4.340 -0.000 0.000 0.262 88 L C -0.638 176.250 176.870 0.031 0.000 1.019 88 L CA -1.526 53.331 54.840 0.028 0.000 0.823 88 L CB 2.153 44.227 42.059 0.026 0.000 1.358 88 L HN 0.598 nan 8.230 nan 0.000 0.432 89 I N 0.134 120.728 120.570 0.040 0.000 2.569 89 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 89 I C -0.107 176.035 176.117 0.041 0.000 1.088 89 I CA -0.540 60.783 61.300 0.037 0.000 1.047 89 I CB 2.399 40.422 38.000 0.038 0.000 1.237 89 I HN 0.686 nan 8.210 nan 0.000 0.421 90 E N 3.933 124.153 120.200 0.033 0.000 2.604 90 E HA -0.179 4.171 4.350 -0.000 0.000 0.267 90 E C 0.046 176.668 176.600 0.037 0.000 0.970 90 E CA 0.213 56.632 56.400 0.033 0.000 0.956 90 E CB 0.491 30.206 29.700 0.024 0.000 0.939 90 E HN 0.452 nan 8.360 nan 0.000 0.465 91 N N 3.605 122.329 118.700 0.040 0.000 3.245 91 N HA 0.017 4.757 4.740 -0.000 0.000 0.296 91 N C -0.016 175.511 175.510 0.027 0.000 1.254 91 N CA 0.126 53.200 53.050 0.040 0.000 1.190 91 N CB 0.200 38.717 38.487 0.049 0.000 1.460 91 N HN 0.364 nan 8.380 nan 0.000 0.538 92 K N 0.528 120.943 120.400 0.024 0.000 2.217 92 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 92 K C 1.147 177.756 176.600 0.015 0.000 1.051 92 K CA 1.105 57.402 56.287 0.017 0.000 0.952 92 K CB 0.077 32.587 32.500 0.016 0.000 0.736 92 K HN 0.364 nan 8.250 nan 0.000 0.453 93 M N 0.882 120.491 119.600 0.016 0.000 2.557 93 M HA -0.017 4.463 4.480 -0.000 0.000 0.259 93 M C -0.320 175.986 176.300 0.009 0.000 1.086 93 M CA 0.742 56.049 55.300 0.012 0.000 1.096 93 M CB -0.274 32.334 32.600 0.013 0.000 1.424 93 M HN -0.143 nan 8.290 nan 0.000 0.488 94 K N 0.180 120.587 120.400 0.011 0.000 3.689 94 K HA -0.115 4.205 4.320 -0.000 0.000 0.276 94 K C -1.197 175.404 176.600 0.001 0.000 0.932 94 K CA 0.083 56.375 56.287 0.008 0.000 0.758 94 K CB -2.003 30.500 32.500 0.005 0.000 1.500 94 K HN 0.132 nan 8.250 nan 0.000 0.448 95 V N 2.506 122.420 119.914 -0.000 0.000 2.387 95 V HA 0.029 4.149 4.120 -0.000 0.000 0.260 95 V C 1.272 177.351 176.094 -0.026 0.000 1.054 95 V CA 0.340 62.630 62.300 -0.017 0.000 0.967 95 V CB 0.879 32.686 31.823 -0.027 0.000 1.036 95 V HN 0.578 nan 8.190 nan 0.000 0.481 96 D N 2.444 122.828 120.400 -0.027 0.000 2.363 96 D HA 0.075 4.715 4.640 -0.000 0.000 0.214 96 D C 0.320 176.591 176.300 -0.049 0.000 1.093 96 D CA -0.206 53.773 54.000 -0.034 0.000 0.837 96 D CB 0.769 41.553 40.800 -0.027 0.000 0.948 96 D HN 0.427 nan 8.370 nan 0.000 0.507 97 E N 0.977 121.146 120.200 -0.052 0.000 2.222 97 E HA 0.311 4.661 4.350 -0.000 0.000 0.267 97 E C 0.605 177.160 176.600 -0.075 0.000 0.963 97 E CA -0.757 55.613 56.400 -0.049 0.000 0.837 97 E CB 2.087 31.770 29.700 -0.028 0.000 1.183 97 E HN 0.273 nan 8.360 nan 0.000 0.403 98 M N -0.556 119.023 119.600 -0.036 0.000 2.243 98 M HA 0.357 4.837 4.480 -0.000 0.000 0.341 98 M C -0.484 175.772 176.300 -0.073 0.000 1.130 98 M CA -0.446 54.839 55.300 -0.025 0.000 1.162 98 M CB 0.473 33.184 32.600 0.184 0.000 1.497 98 M HN -0.055 nan 8.290 nan 0.000 0.456 99 V N 2.690 122.479 119.914 -0.208 0.000 2.384 99 V HA 0.425 4.545 4.120 -0.000 0.000 0.287 99 V C -0.230 175.869 176.094 0.008 0.000 1.020 99 V CA -0.446 61.767 62.300 -0.145 0.000 0.850 99 V CB 1.753 33.408 31.823 -0.280 0.000 0.987 99 V HN 1.024 nan 8.190 nan 0.000 0.436 100 T N 4.476 119.075 114.554 0.074 0.000 2.779 100 T HA 0.554 4.904 4.350 -0.000 0.000 0.280 100 T C -0.405 174.362 174.700 0.112 0.000 0.987 100 T CA -0.431 61.746 62.100 0.128 0.000 0.966 100 T CB 1.582 70.536 68.868 0.142 0.000 0.933 100 T HN 0.311 nan 8.240 nan 0.000 0.442 101 V N 5.335 125.325 119.914 0.127 0.000 2.326 101 V HA 0.448 4.568 4.120 -0.000 0.000 0.281 101 V C 0.401 176.548 176.094 0.089 0.000 1.015 101 V CA -0.983 61.377 62.300 0.099 0.000 0.823 101 V CB 0.594 32.479 31.823 0.103 0.000 1.009 101 V HN 0.824 nan 8.190 nan 0.000 0.436 102 R N 2.348 122.891 120.500 0.072 0.000 2.674 102 R HA 0.598 4.938 4.340 -0.000 0.000 0.266 102 R C -0.506 175.820 176.300 0.045 0.000 1.016 102 R CA -0.701 55.437 56.100 0.064 0.000 1.062 102 R CB 0.866 31.215 30.300 0.081 0.000 1.142 102 R HN 0.502 nan 8.270 nan 0.000 0.517 103 D N 0.450 120.871 120.400 0.034 0.000 2.723 103 D HA -0.149 4.491 4.640 -0.000 0.000 0.236 103 D C -0.494 175.811 176.300 0.008 0.000 1.138 103 D CA 0.962 54.969 54.000 0.012 0.000 0.676 103 D CB -0.824 39.981 40.800 0.010 0.000 1.069 103 D HN 0.505 nan 8.370 nan 0.000 0.430 104 I N 0.980 121.560 120.570 0.017 0.000 2.471 104 I HA -0.017 4.153 4.170 -0.000 0.000 0.286 104 I C 1.219 177.338 176.117 0.003 0.000 1.079 104 I CA 0.082 61.391 61.300 0.015 0.000 1.398 104 I CB 0.824 38.840 38.000 0.027 0.000 1.403 104 I HN -0.201 nan 8.210 nan 0.000 0.530 105 T N 8.000 122.551 114.554 -0.004 0.000 2.831 105 T HA 0.137 4.487 4.350 -0.000 0.000 0.291 105 T C -0.213 174.480 174.700 -0.011 0.000 0.981 105 T CA 0.236 62.328 62.100 -0.013 0.000 1.174 105 T CB -0.018 68.840 68.868 -0.018 0.000 0.929 105 T HN 0.323 nan 8.240 nan 0.000 0.532 106 L N 5.155 126.369 121.223 -0.015 0.000 2.343 106 L HA 0.531 4.871 4.340 -0.000 0.000 0.278 106 L C -0.060 176.793 176.870 -0.029 0.000 0.996 106 L CA -0.565 54.266 54.840 -0.015 0.000 0.831 106 L CB 1.394 43.450 42.059 -0.005 0.000 1.232 106 L HN 0.711 nan 8.230 nan 0.000 0.413 107 T N 0.576 115.107 114.554 -0.039 0.000 2.809 107 T HA 0.605 4.955 4.350 -0.000 0.000 0.296 107 T C -0.395 174.267 174.700 -0.064 0.000 1.015 107 T CA -0.535 61.532 62.100 -0.055 0.000 0.954 107 T CB 1.595 70.424 68.868 -0.064 0.000 0.950 107 T HN 0.469 nan 8.240 nan 0.000 0.450 108 S N 1.834 117.494 115.700 -0.066 0.000 2.811 108 S HA 0.853 5.323 4.470 -0.000 0.000 0.311 108 S C -0.971 173.592 174.600 -0.061 0.000 1.152 108 S CA -0.656 57.507 58.200 -0.062 0.000 0.864 108 S CB 1.731 64.906 63.200 -0.042 0.000 1.226 108 S HN 0.859 nan 8.310 nan 0.000 0.541 109 T N 1.478 116.010 114.554 -0.038 0.000 2.841 109 T HA 0.383 4.733 4.350 -0.000 0.000 0.285 109 T C -0.124 174.600 174.700 0.040 0.000 0.991 109 T CA -0.568 61.521 62.100 -0.019 0.000 0.966 109 T CB 0.267 69.094 68.868 -0.069 0.000 0.962 109 T HN 0.901 nan 8.240 nan 0.000 0.438 110 C N 3.656 123.028 119.300 0.120 0.000 2.629 110 C HA 0.304 4.764 4.460 -0.000 0.000 0.410 110 C C 1.839 176.968 174.990 0.230 0.000 1.339 110 C CA -0.458 58.699 59.018 0.232 0.000 1.810 110 C CB -0.764 27.176 27.740 0.333 0.000 2.549 110 C HN 1.080 nan 8.230 nan 0.000 0.589 111 E N 1.767 122.087 120.200 0.200 0.000 2.204 111 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 111 E C 1.075 177.796 176.600 0.202 0.000 0.990 111 E CA 1.746 58.213 56.400 0.112 0.000 0.821 111 E CB -0.417 29.263 29.700 -0.033 0.000 0.750 111 E HN 0.948 nan 8.360 nan 0.000 0.477 112 H N -0.003 119.136 119.070 0.116 0.000 2.387 112 H HA -0.003 4.553 4.556 0.000 0.000 0.299 112 H C 1.253 176.527 175.328 -0.090 0.000 1.090 112 H CA 1.722 57.756 56.048 -0.023 0.000 1.332 112 H CB 0.043 29.740 29.762 -0.108 0.000 1.386 112 H HN 0.315 nan 8.280 nan 0.000 0.516 113 H N -2.004 117.274 119.070 0.347 0.000 3.233 113 H HA 0.106 4.662 4.556 -0.000 0.000 0.263 113 H C -0.117 175.448 175.328 0.394 0.000 1.168 113 H CA -0.150 56.065 56.048 0.279 0.000 1.159 113 H CB 0.539 30.429 29.762 0.212 0.000 1.593 113 H HN 0.130 nan 8.280 nan 0.000 0.580 114 F N 0.753 120.833 119.950 0.217 0.000 3.091 114 F HA -0.228 4.299 4.527 -0.000 0.000 0.288 114 F C -0.204 175.703 175.800 0.179 0.000 0.907 114 F CA 0.161 58.273 58.000 0.185 0.000 1.028 114 F CB -1.958 37.140 39.000 0.164 0.000 1.022 114 F HN -0.170 nan 8.300 nan 0.000 0.665 115 V N -0.817 119.271 119.914 0.290 0.000 2.815 115 V HA 0.447 4.567 4.120 -0.000 0.000 0.314 115 V C 0.768 176.940 176.094 0.130 0.000 1.064 115 V CA -1.052 61.368 62.300 0.200 0.000 0.952 115 V CB 2.060 34.012 31.823 0.215 0.000 1.020 115 V HN 0.154 nan 8.190 nan 0.000 0.439 116 T N 4.595 119.192 114.554 0.072 0.000 2.923 116 T HA 0.220 4.570 4.350 -0.000 0.000 0.304 116 T C -0.157 174.595 174.700 0.088 0.000 1.044 116 T CA 0.806 62.918 62.100 0.020 0.000 1.141 116 T CB -0.203 68.601 68.868 -0.107 0.000 1.023 116 T HN 0.383 nan 8.240 nan 0.000 0.533 117 I N 2.680 123.250 120.570 -0.001 0.000 2.418 117 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 117 I C -0.417 175.667 176.117 -0.055 0.000 1.008 117 I CA -0.771 60.469 61.300 -0.100 0.000 1.104 117 I CB 1.909 39.759 38.000 -0.250 0.000 1.264 117 I HN 0.562 nan 8.210 nan 0.000 0.438 118 D N 4.847 125.254 120.400 0.011 0.000 2.344 118 D HA 0.729 5.369 4.640 -0.000 0.000 0.239 118 D C -0.262 176.031 176.300 -0.011 0.000 1.064 118 D CA -0.048 53.971 54.000 0.031 0.000 0.829 118 D CB 1.647 42.536 40.800 0.149 0.000 1.129 118 D HN 0.706 nan 8.370 nan 0.000 0.506 119 G N 1.839 110.624 108.800 -0.025 0.000 2.663 119 G HA2 0.575 4.535 3.960 -0.000 0.000 0.299 119 G HA3 0.575 4.535 3.960 -0.000 0.000 0.299 119 G C -1.473 173.414 174.900 -0.021 0.000 1.372 119 G CA -0.781 44.304 45.100 -0.024 0.000 0.781 119 G HN 0.322 nan 8.290 nan 0.000 0.491 120 K N -0.725 119.665 120.400 -0.018 0.000 2.422 120 K HA 0.813 5.133 4.320 -0.000 0.000 0.251 120 K C -0.537 176.062 176.600 -0.001 0.000 0.933 120 K CA -0.228 56.050 56.287 -0.015 0.000 0.798 120 K CB 2.134 34.617 32.500 -0.029 0.000 1.238 120 K HN 0.917 nan 8.250 nan 0.000 0.428 121 A N 1.421 124.248 122.820 0.011 0.000 2.355 121 A HA 0.773 5.093 4.320 -0.000 0.000 0.324 121 A C -0.974 176.633 177.584 0.039 0.000 1.117 121 A CA -0.573 51.481 52.037 0.028 0.000 0.785 121 A CB 1.208 20.230 19.000 0.037 0.000 1.254 121 A HN 0.553 nan 8.150 nan 0.000 0.453 122 T N 1.467 116.055 114.554 0.056 0.000 2.809 122 T HA 0.554 4.904 4.350 -0.000 0.000 0.284 122 T C -0.728 174.060 174.700 0.147 0.000 0.992 122 T CA -0.302 61.846 62.100 0.080 0.000 0.957 122 T CB 1.155 70.042 68.868 0.033 0.000 0.942 122 T HN 0.485 nan 8.240 nan 0.000 0.439 123 V N 2.321 122.320 119.914 0.143 0.000 2.555 123 V HA 0.926 5.046 4.120 -0.000 0.000 0.302 123 V C -0.231 175.963 176.094 0.167 0.000 1.038 123 V CA -0.782 61.598 62.300 0.133 0.000 0.887 123 V CB 1.673 33.553 31.823 0.095 0.000 0.991 123 V HN 1.100 nan 8.190 nan 0.000 0.434 124 A N 4.350 127.209 122.820 0.064 0.000 2.486 124 A HA 0.975 5.295 4.320 -0.000 0.000 0.300 124 A C -1.466 176.151 177.584 0.054 0.000 1.048 124 A CA -0.544 51.529 52.037 0.060 0.000 0.696 124 A CB 1.811 20.838 19.000 0.044 0.000 1.278 124 A HN 1.399 nan 8.150 nan 0.000 0.405 125 Y N -0.670 119.697 120.300 0.111 0.000 2.638 125 Y HA 0.806 5.356 4.550 0.000 0.000 0.335 125 Y C -1.533 174.509 175.900 0.237 0.000 1.155 125 Y CA -1.712 56.523 58.100 0.226 0.000 1.046 125 Y CB 1.049 39.577 38.460 0.112 0.000 1.303 125 Y HN 0.490 nan 8.280 nan 0.000 0.460 126 I N 3.419 124.102 120.570 0.187 0.000 2.382 126 I HA 0.396 4.566 4.170 -0.000 0.000 0.285 126 I C -2.560 173.607 176.117 0.083 0.000 1.007 126 I CA -2.221 59.063 61.300 -0.026 0.000 1.142 126 I CB 1.665 39.635 38.000 -0.050 0.000 1.289 126 I HN 0.384 nan 8.210 nan 0.000 0.453 127 P HA 0.009 nan 4.420 nan 0.000 0.264 127 P C -0.029 177.339 177.300 0.112 0.000 1.183 127 P CA 0.215 63.419 63.100 0.174 0.000 0.763 127 P CB 1.184 32.929 31.700 0.075 0.000 0.807 128 K N 2.212 122.689 120.400 0.129 0.000 2.409 128 K HA 0.066 4.386 4.320 -0.000 0.000 0.237 128 K C 0.713 177.348 176.600 0.058 0.000 1.083 128 K CA 0.197 56.528 56.287 0.073 0.000 0.914 128 K CB 0.147 32.688 32.500 0.067 0.000 1.300 128 K HN 0.273 nan 8.250 nan 0.000 0.454 129 D N 0.274 120.709 120.400 0.058 0.000 2.388 129 D HA 0.051 4.691 4.640 -0.000 0.000 0.208 129 D C 0.041 176.373 176.300 0.052 0.000 1.035 129 D CA 0.338 54.365 54.000 0.045 0.000 0.875 129 D CB 1.001 41.820 40.800 0.033 0.000 0.984 129 D HN 0.212 nan 8.370 nan 0.000 0.508 130 S N -0.414 115.329 115.700 0.072 0.000 2.595 130 S HA 0.623 5.093 4.470 -0.000 0.000 0.281 130 S C -0.632 174.046 174.600 0.129 0.000 1.117 130 S CA -0.823 57.423 58.200 0.077 0.000 0.873 130 S CB 2.765 65.996 63.200 0.053 0.000 1.108 130 S HN -0.177 nan 8.310 nan 0.000 0.477 131 V N 2.183 122.172 119.914 0.125 0.000 2.409 131 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 131 V C -0.175 176.001 176.094 0.136 0.000 1.020 131 V CA -0.735 61.680 62.300 0.191 0.000 0.848 131 V CB 1.228 33.138 31.823 0.146 0.000 0.990 131 V HN 0.846 nan 8.190 nan 0.000 0.430 132 I N 3.302 123.949 120.570 0.129 0.000 2.720 132 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 132 I C 1.304 177.464 176.117 0.072 0.000 1.090 132 I CA 0.072 61.391 61.300 0.031 0.000 1.384 132 I CB 0.997 38.934 38.000 -0.105 0.000 1.420 132 I HN 0.730 nan 8.210 nan 0.000 0.575 133 G N 4.557 113.381 108.800 0.040 0.000 2.398 133 G HA2 0.241 4.201 3.960 -0.000 0.000 0.246 133 G HA3 0.241 4.201 3.960 -0.000 0.000 0.246 133 G C 0.897 175.825 174.900 0.047 0.000 1.289 133 G CA -0.445 44.680 45.100 0.043 0.000 0.869 133 G HN 0.673 nan 8.290 nan 0.000 0.543 134 L N 2.327 123.586 121.223 0.060 0.000 1.971 134 L HA -0.239 4.101 4.340 -0.000 0.000 0.215 134 L C 3.298 180.192 176.870 0.039 0.000 1.072 134 L CA 2.102 56.982 54.840 0.066 0.000 0.758 134 L CB -0.656 41.440 42.059 0.061 0.000 0.889 134 L HN 0.738 nan 8.230 nan 0.000 0.433 135 S N -0.514 115.200 115.700 0.023 0.000 2.423 135 S HA -0.230 4.240 4.470 -0.000 0.000 0.238 135 S C 1.921 176.515 174.600 -0.009 0.000 1.028 135 S CA 1.155 59.359 58.200 0.006 0.000 1.000 135 S CB -0.380 62.820 63.200 0.000 0.000 0.797 135 S HN 0.317 nan 8.310 nan 0.000 0.487 136 K N 1.571 121.964 120.400 -0.012 0.000 2.057 136 K HA 0.133 4.453 4.320 -0.000 0.000 0.207 136 K C 2.117 178.695 176.600 -0.037 0.000 1.049 136 K CA 1.312 57.575 56.287 -0.039 0.000 0.931 136 K CB -0.833 31.647 32.500 -0.034 0.000 0.714 136 K HN 0.526 nan 8.250 nan 0.000 0.440 137 I N 1.803 122.368 120.570 -0.008 0.000 2.264 137 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 137 I C 2.080 178.207 176.117 0.017 0.000 1.111 137 I CA 0.970 62.276 61.300 0.009 0.000 1.382 137 I CB -0.405 37.618 38.000 0.039 0.000 1.060 137 I HN 0.225 nan 8.210 nan 0.000 0.418 138 N N 1.236 119.942 118.700 0.011 0.000 2.022 138 N HA -0.169 4.571 4.740 -0.000 0.000 0.194 138 N C 1.931 177.436 175.510 -0.007 0.000 1.057 138 N CA 1.421 54.475 53.050 0.008 0.000 0.849 138 N CB -0.332 38.156 38.487 0.003 0.000 1.044 138 N HN 0.356 nan 8.380 nan 0.000 0.424 139 R N 1.003 121.480 120.500 -0.038 0.000 2.133 139 R HA -0.156 4.184 4.340 -0.000 0.000 0.245 139 R C 2.416 178.663 176.300 -0.087 0.000 1.137 139 R CA 1.367 57.422 56.100 -0.076 0.000 0.947 139 R CB -0.871 29.354 30.300 -0.125 0.000 0.865 139 R HN 0.325 nan 8.270 nan 0.000 0.437 140 I N 0.683 121.188 120.570 -0.109 0.000 2.194 140 I HA -0.284 3.886 4.170 -0.000 0.000 0.246 140 I C 2.465 178.687 176.117 0.175 0.000 1.093 140 I CA 1.276 62.545 61.300 -0.051 0.000 1.355 140 I CB -0.377 37.634 38.000 0.019 0.000 1.046 140 I HN 0.004 nan 8.210 nan 0.000 0.413 141 V N 0.170 120.159 119.914 0.125 0.000 2.261 141 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 141 V C 2.503 178.665 176.094 0.114 0.000 1.047 141 V CA 1.706 64.094 62.300 0.147 0.000 1.015 141 V CB -0.694 31.178 31.823 0.081 0.000 0.642 141 V HN 0.438 nan 8.190 nan 0.000 0.446 142 Q N -1.008 118.820 119.800 0.046 0.000 2.170 142 Q HA -0.206 4.134 4.340 -0.000 0.000 0.203 142 Q C 2.084 178.064 176.000 -0.034 0.000 0.976 142 Q CA 1.791 57.595 55.803 0.001 0.000 0.858 142 Q CB -0.526 28.201 28.738 -0.018 0.000 0.907 142 Q HN 0.701 nan 8.270 nan 0.000 0.433 143 F N 0.366 120.200 119.950 -0.194 0.000 2.069 143 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 143 F C 1.624 177.201 175.800 -0.372 0.000 1.113 143 F CA 1.361 59.143 58.000 -0.364 0.000 1.214 143 F CB -0.388 38.234 39.000 -0.629 0.000 0.978 143 F HN -0.040 nan 8.300 nan 0.000 0.474 144 F N 0.118 119.978 119.950 -0.149 0.000 2.661 144 F HA 0.161 4.688 4.527 -0.000 0.000 0.298 144 F C 2.301 178.000 175.800 -0.167 0.000 1.137 144 F CA 0.635 58.513 58.000 -0.204 0.000 1.454 144 F CB -1.093 37.926 39.000 0.031 0.000 1.103 144 F HN 0.097 nan 8.300 nan 0.000 0.577 145 A N -0.897 121.918 122.820 -0.008 0.000 1.935 145 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 145 A C 1.502 179.040 177.584 -0.077 0.000 1.178 145 A CA 0.490 52.515 52.037 -0.020 0.000 0.640 145 A CB -0.318 18.673 19.000 -0.014 0.000 0.825 145 A HN 0.125 nan 8.150 nan 0.000 0.447 146 Q N 1.251 120.962 119.800 -0.149 0.000 3.159 146 Q HA 0.258 4.598 4.340 -0.000 0.000 0.280 146 Q C -0.680 175.261 176.000 -0.098 0.000 1.403 146 Q CA 0.520 56.237 55.803 -0.144 0.000 0.957 146 Q CB -0.421 28.209 28.738 -0.180 0.000 1.729 146 Q HN 0.550 nan 8.270 nan 0.000 0.551 147 R N 0.252 120.748 120.500 -0.006 0.000 2.692 147 R HA 0.378 4.718 4.340 -0.000 0.000 0.269 147 R C -2.935 173.382 176.300 0.028 0.000 1.030 147 R CA -2.098 54.020 56.100 0.031 0.000 0.882 147 R CB 1.244 31.490 30.300 -0.090 0.000 1.250 147 R HN -0.003 nan 8.270 nan 0.000 0.465 148 P HA 0.045 nan 4.420 nan 0.000 0.269 148 P C -0.814 176.435 177.300 -0.085 0.000 1.252 148 P CA 0.218 63.176 63.100 -0.236 0.000 0.780 148 P CB 0.683 32.079 31.700 -0.506 0.000 0.829 149 Q N 1.588 121.388 119.800 0.001 0.000 2.486 149 Q HA 0.668 5.008 4.340 -0.000 0.000 0.274 149 Q C -0.829 175.254 176.000 0.138 0.000 1.076 149 Q CA -0.910 54.926 55.803 0.055 0.000 0.872 149 Q CB 2.186 30.955 28.738 0.051 0.000 1.383 149 Q HN 0.058 nan 8.270 nan 0.000 0.478 150 V N 1.455 121.449 119.914 0.134 0.000 2.577 150 V HA 0.080 4.200 4.120 -0.000 0.000 0.294 150 V C 0.978 177.148 176.094 0.127 0.000 1.052 150 V CA -0.398 62.005 62.300 0.172 0.000 0.891 150 V CB 1.611 33.535 31.823 0.168 0.000 1.017 150 V HN 0.772 nan 8.190 nan 0.000 0.436 151 Q N 2.550 122.448 119.800 0.162 0.000 2.047 151 Q HA -0.296 4.044 4.340 -0.000 0.000 0.211 151 Q C 1.637 177.683 176.000 0.077 0.000 1.005 151 Q CA 2.878 58.760 55.803 0.130 0.000 0.866 151 Q CB 0.209 29.063 28.738 0.195 0.000 0.938 151 Q HN 0.887 nan 8.270 nan 0.000 0.414 152 E N -0.339 119.898 120.200 0.062 0.000 2.187 152 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 152 E C 1.840 178.458 176.600 0.029 0.000 1.004 152 E CA 1.468 57.892 56.400 0.039 0.000 0.813 152 E CB -0.160 29.557 29.700 0.029 0.000 0.736 152 E HN 0.274 nan 8.360 nan 0.000 0.468 153 R N 0.218 120.740 120.500 0.036 0.000 2.090 153 R HA 0.004 4.344 4.340 -0.000 0.000 0.219 153 R C 2.140 178.442 176.300 0.003 0.000 1.100 153 R CA 0.448 56.559 56.100 0.018 0.000 0.991 153 R CB -0.188 30.129 30.300 0.029 0.000 0.893 153 R HN 0.252 nan 8.270 nan 0.000 0.443 154 L N 1.503 122.741 121.223 0.026 0.000 2.261 154 L HA -0.095 4.245 4.340 -0.000 0.000 0.216 154 L C 1.467 178.335 176.870 -0.005 0.000 1.114 154 L CA 1.975 56.830 54.840 0.024 0.000 0.777 154 L CB -0.588 41.501 42.059 0.051 0.000 0.910 154 L HN 0.121 nan 8.230 nan 0.000 0.440 155 T N -1.045 113.509 114.554 0.000 0.000 2.851 155 T HA -0.083 4.267 4.350 -0.000 0.000 0.262 155 T C 1.787 176.462 174.700 -0.041 0.000 1.043 155 T CA 1.069 63.166 62.100 -0.006 0.000 1.140 155 T CB -0.099 68.777 68.868 0.014 0.000 0.872 155 T HN 0.388 nan 8.240 nan 0.000 0.446 156 Q N 1.665 121.437 119.800 -0.046 0.000 2.002 156 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 156 Q C 2.509 178.434 176.000 -0.126 0.000 0.988 156 Q CA 1.575 57.340 55.803 -0.064 0.000 0.843 156 Q CB -0.603 28.108 28.738 -0.045 0.000 0.908 156 Q HN 0.665 nan 8.270 nan 0.000 0.420 157 Q N 0.242 119.925 119.800 -0.194 0.000 2.133 157 Q HA -0.184 4.156 4.340 -0.000 0.000 0.208 157 Q C 2.255 177.955 176.000 -0.500 0.000 0.991 157 Q CA 1.445 57.003 55.803 -0.407 0.000 0.867 157 Q CB -0.428 27.945 28.738 -0.609 0.000 0.911 157 Q HN 0.389 nan 8.270 nan 0.000 0.417 158 I N 0.254 120.621 120.570 -0.338 0.000 2.142 158 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 158 I C 2.321 178.385 176.117 -0.088 0.000 1.078 158 I CA 0.707 61.911 61.300 -0.161 0.000 1.343 158 I CB -0.372 37.614 38.000 -0.023 0.000 1.046 158 I HN 0.203 nan 8.210 nan 0.000 0.405 159 L N 1.284 122.459 121.223 -0.080 0.000 1.956 159 L HA -0.256 4.084 4.340 -0.000 0.000 0.216 159 L C 2.411 179.254 176.870 -0.044 0.000 1.073 159 L CA 2.012 56.818 54.840 -0.056 0.000 0.762 159 L CB -0.669 41.358 42.059 -0.053 0.000 0.889 159 L HN 0.127 nan 8.230 nan 0.000 0.433 160 I N -0.383 120.152 120.570 -0.058 0.000 2.087 160 I HA -0.410 3.760 4.170 -0.000 0.000 0.240 160 I C 2.648 178.761 176.117 -0.007 0.000 1.054 160 I CA 1.609 62.886 61.300 -0.037 0.000 1.311 160 I CB -0.938 37.031 38.000 -0.051 0.000 1.024 160 I HN 0.488 nan 8.210 nan 0.000 0.402 161 A N 1.169 123.986 122.820 -0.005 0.000 1.869 161 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 161 A C 2.323 179.972 177.584 0.110 0.000 1.203 161 A CA 1.968 54.080 52.037 0.124 0.000 0.638 161 A CB -1.180 17.980 19.000 0.267 0.000 0.831 161 A HN 0.430 nan 8.150 nan 0.000 0.450 162 L N -0.850 120.412 121.223 0.065 0.000 2.043 162 L HA -0.313 4.027 4.340 -0.000 0.000 0.212 162 L C 3.011 179.873 176.870 -0.013 0.000 1.075 162 L CA 1.918 56.766 54.840 0.013 0.000 0.752 162 L CB -0.646 41.401 42.059 -0.021 0.000 0.891 162 L HN 0.556 nan 8.230 nan 0.000 0.432 163 Q N -0.904 118.897 119.800 0.001 0.000 2.020 163 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 163 Q C 2.183 178.188 176.000 0.009 0.000 0.982 163 Q CA 2.066 57.873 55.803 0.008 0.000 0.838 163 Q CB -0.452 28.293 28.738 0.012 0.000 0.899 163 Q HN 0.455 nan 8.270 nan 0.000 0.423 164 T N 1.916 116.479 114.554 0.016 0.000 2.635 164 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 164 T C 1.912 176.622 174.700 0.017 0.000 1.040 164 T CA 1.311 63.420 62.100 0.016 0.000 1.156 164 T CB -0.328 68.553 68.868 0.022 0.000 0.863 164 T HN 0.166 nan 8.240 nan 0.000 0.430 165 L N 0.053 121.296 121.223 0.033 0.000 2.141 165 L HA 0.034 4.374 4.340 -0.000 0.000 0.209 165 L C 2.379 179.247 176.870 -0.002 0.000 1.094 165 L CA 0.888 55.747 54.840 0.031 0.000 0.763 165 L CB -0.433 41.670 42.059 0.074 0.000 0.908 165 L HN 0.234 nan 8.230 nan 0.000 0.437 166 L N -0.601 120.605 121.223 -0.028 0.000 2.270 166 L HA 0.093 4.433 4.340 -0.000 0.000 0.210 166 L C 1.414 178.286 176.870 0.004 0.000 1.104 166 L CA 0.669 55.483 54.840 -0.044 0.000 0.804 166 L CB -0.353 41.641 42.059 -0.108 0.000 0.937 166 L HN 0.482 nan 8.230 nan 0.000 0.450 167 G N 0.627 109.432 108.800 0.010 0.000 2.182 167 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.248 167 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.248 167 G C 0.083 175.000 174.900 0.029 0.000 1.042 167 G CA 0.360 45.471 45.100 0.017 0.000 0.775 167 G HN 0.322 nan 8.290 nan 0.000 0.501 168 T N -1.134 113.442 114.554 0.036 0.000 2.787 168 T HA 0.581 4.931 4.350 -0.000 0.000 0.297 168 T C 0.426 175.156 174.700 0.050 0.000 1.221 168 T CA -0.601 61.530 62.100 0.051 0.000 1.006 168 T CB 1.511 70.434 68.868 0.092 0.000 1.328 168 T HN -0.002 nan 8.240 nan 0.000 0.509 169 N N 0.590 119.322 118.700 0.054 0.000 2.171 169 N HA 0.063 4.803 4.740 -0.000 0.000 0.212 169 N C -0.385 175.184 175.510 0.098 0.000 1.184 169 N CA -0.079 53.004 53.050 0.055 0.000 0.888 169 N CB 0.370 38.876 38.487 0.031 0.000 1.038 169 N HN 0.381 nan 8.380 nan 0.000 0.517 170 N N 1.667 120.440 118.700 0.121 0.000 3.178 170 N HA 0.103 4.843 4.740 -0.000 0.000 0.300 170 N C -0.659 175.118 175.510 0.445 0.000 1.242 170 N CA 0.287 53.452 53.050 0.192 0.000 1.192 170 N CB 0.614 39.126 38.487 0.041 0.000 1.463 170 N HN -0.079 nan 8.380 nan 0.000 0.539 171 V N -0.024 120.097 119.914 0.345 0.000 2.709 171 V HA 0.797 4.917 4.120 -0.000 0.000 0.308 171 V C -0.270 175.683 176.094 -0.235 0.000 1.062 171 V CA -1.137 61.228 62.300 0.109 0.000 0.901 171 V CB 1.939 33.791 31.823 0.048 0.000 1.003 171 V HN 0.381 nan 8.190 nan 0.000 0.425 172 A N 3.493 125.893 122.820 -0.701 0.000 2.386 172 A HA 0.959 5.279 4.320 -0.000 0.000 0.311 172 A C -1.323 175.983 177.584 -0.463 0.000 1.068 172 A CA -0.649 50.831 52.037 -0.927 0.000 0.743 172 A CB 2.081 19.698 19.000 -2.306 0.000 1.258 172 A HN 0.772 nan 8.150 nan 0.000 0.429 173 V N 1.185 120.988 119.914 -0.185 0.000 2.668 173 V HA 0.700 4.820 4.120 -0.000 0.000 0.304 173 V C -0.334 175.829 176.094 0.115 0.000 1.071 173 V CA -0.344 61.967 62.300 0.018 0.000 0.894 173 V CB 2.049 33.866 31.823 -0.009 0.000 1.008 173 V HN 1.021 nan 8.190 nan 0.000 0.425 174 S N 5.858 121.657 115.700 0.164 0.000 2.647 174 S HA 0.755 5.225 4.470 -0.000 0.000 0.300 174 S C -1.098 173.537 174.600 0.058 0.000 1.129 174 S CA -0.446 57.822 58.200 0.114 0.000 1.029 174 S CB 0.836 64.101 63.200 0.108 0.000 1.007 174 S HN 0.551 nan 8.310 nan 0.000 0.484 175 I N 3.914 124.511 120.570 0.043 0.000 2.406 175 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 175 I C -0.484 175.647 176.117 0.024 0.000 0.999 175 I CA -0.640 60.678 61.300 0.030 0.000 1.124 175 I CB 1.730 39.751 38.000 0.034 0.000 1.289 175 I HN 0.575 nan 8.210 nan 0.000 0.441 176 D N 5.901 126.307 120.400 0.010 0.000 2.308 176 D HA 0.740 5.380 4.640 -0.000 0.000 0.242 176 D C -1.152 175.154 176.300 0.009 0.000 1.059 176 D CA -0.027 53.977 54.000 0.007 0.000 0.830 176 D CB 2.244 43.036 40.800 -0.015 0.000 1.161 176 D HN 0.689 nan 8.370 nan 0.000 0.494 177 A N 2.623 125.461 122.820 0.029 0.000 2.601 177 A HA 0.528 4.848 4.320 -0.000 0.000 0.291 177 A C -1.568 176.048 177.584 0.053 0.000 1.075 177 A CA -0.585 51.459 52.037 0.012 0.000 0.671 177 A CB 1.336 20.311 19.000 -0.042 0.000 1.277 177 A HN 0.299 nan 8.150 nan 0.000 0.417 178 V N 2.022 121.938 119.914 0.004 0.000 2.483 178 V HA 0.456 4.576 4.120 -0.000 0.000 0.295 178 V C -0.615 175.466 176.094 -0.021 0.000 1.035 178 V CA -0.443 61.867 62.300 0.015 0.000 0.896 178 V CB 1.563 33.347 31.823 -0.064 0.000 0.986 178 V HN 0.843 nan 8.190 nan 0.000 0.447 179 H N 4.719 123.756 119.070 -0.056 0.000 2.587 179 H HA 0.244 4.800 4.556 -0.000 0.000 0.325 179 H C -0.381 174.914 175.328 -0.055 0.000 1.012 179 H CA -0.297 55.760 56.048 0.015 0.000 1.213 179 H CB 1.437 31.207 29.762 0.014 0.000 1.431 179 H HN 0.648 nan 8.280 nan 0.000 0.492 180 Y N 1.610 121.959 120.300 0.083 0.000 2.497 180 Y HA -0.208 4.342 4.550 -0.000 0.000 0.292 180 Y C 2.562 178.485 175.900 0.039 0.000 1.137 180 Y CA 1.174 59.303 58.100 0.047 0.000 1.285 180 Y CB 0.258 38.730 38.460 0.021 0.000 0.991 180 Y HN 0.527 nan 8.280 nan 0.000 0.556 181 S N -1.513 114.283 115.700 0.160 0.000 2.786 181 S HA 0.060 4.530 4.470 -0.000 0.000 0.223 181 S C 0.937 175.548 174.600 0.019 0.000 0.956 181 S CA 0.613 58.845 58.200 0.053 0.000 0.961 181 S CB -0.564 62.711 63.200 0.125 0.000 0.784 181 S HN 0.115 nan 8.310 nan 0.000 0.519 182 V N -0.458 119.464 119.914 0.013 0.000 3.359 182 V HA 0.304 4.424 4.120 -0.000 0.000 0.270 182 V C 1.972 178.029 176.094 -0.061 0.000 1.583 182 V CA 0.270 62.556 62.300 -0.023 0.000 1.019 182 V CB 0.324 32.131 31.823 -0.027 0.000 0.831 182 V HN 0.412 nan 8.190 nan 0.000 0.426 183 K N 1.559 121.893 120.400 -0.110 0.000 2.141 183 K HA 0.223 4.543 4.320 -0.000 0.000 0.202 183 K C 1.561 178.107 176.600 -0.089 0.000 1.045 183 K CA 1.212 57.399 56.287 -0.167 0.000 0.971 183 K CB 0.219 32.470 32.500 -0.415 0.000 0.795 183 K HN 0.357 nan 8.250 nan 0.000 0.459 184 A N 1.149 123.949 122.820 -0.033 0.000 2.500 184 A HA 0.234 4.554 4.320 -0.000 0.000 0.267 184 A C 0.122 177.717 177.584 0.017 0.000 1.290 184 A CA -0.392 51.664 52.037 0.032 0.000 0.928 184 A CB 0.183 19.263 19.000 0.134 0.000 1.066 184 A HN 0.183 nan 8.150 nan 0.000 0.516 185 R N -1.744 118.749 120.500 -0.012 0.000 2.629 185 R HA 0.474 4.814 4.340 -0.000 0.000 0.266 185 R C 0.637 176.913 176.300 -0.041 0.000 1.051 185 R CA 0.441 56.521 56.100 -0.035 0.000 0.895 185 R CB 1.009 31.265 30.300 -0.074 0.000 1.246 185 R HN 0.910 nan 8.270 nan 0.000 0.459 186 G N 3.236 112.017 108.800 -0.031 0.000 2.720 186 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.293 186 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.293 186 G C 0.719 175.614 174.900 -0.010 0.000 1.256 186 G CA 0.481 45.572 45.100 -0.015 0.000 0.974 186 G HN 0.556 nan 8.290 nan 0.000 0.551 187 I N 2.529 123.092 120.570 -0.012 0.000 3.059 187 I HA 0.148 4.318 4.170 -0.000 0.000 0.270 187 I C 1.086 177.192 176.117 -0.019 0.000 1.238 187 I CA 0.700 61.991 61.300 -0.014 0.000 1.478 187 I CB -0.238 37.752 38.000 -0.018 0.000 1.097 187 I HN 0.430 nan 8.210 nan 0.000 0.455 188 R N 2.331 122.816 120.500 -0.025 0.000 2.837 188 R HA -0.200 4.140 4.340 -0.000 0.000 0.264 188 R C -0.497 175.783 176.300 -0.033 0.000 0.906 188 R CA 0.298 56.381 56.100 -0.028 0.000 0.711 188 R CB -1.537 28.753 30.300 -0.016 0.000 1.701 188 R HN 0.282 nan 8.270 nan 0.000 0.514 189 D N 0.838 121.210 120.400 -0.046 0.000 2.477 189 D HA 0.321 4.961 4.640 -0.000 0.000 0.239 189 D C 1.073 177.336 176.300 -0.061 0.000 1.102 189 D CA 0.280 54.253 54.000 -0.045 0.000 0.901 189 D CB 0.961 41.734 40.800 -0.044 0.000 1.026 189 D HN 0.423 nan 8.370 nan 0.000 0.515 190 A N 2.571 125.360 122.820 -0.051 0.000 2.084 190 A HA -0.175 4.145 4.320 -0.000 0.000 0.221 190 A C 1.778 179.329 177.584 -0.055 0.000 1.161 190 A CA 2.241 54.245 52.037 -0.056 0.000 0.653 190 A CB -0.250 18.732 19.000 -0.031 0.000 0.802 190 A HN 0.579 nan 8.150 nan 0.000 0.457 191 T N -3.778 110.749 114.554 -0.044 0.000 2.975 191 T HA 0.264 4.614 4.350 -0.000 0.000 0.257 191 T C 0.933 175.613 174.700 -0.033 0.000 1.003 191 T CA 0.610 62.690 62.100 -0.034 0.000 0.932 191 T CB -0.505 68.351 68.868 -0.021 0.000 1.087 191 T HN 0.574 nan 8.240 nan 0.000 0.512 192 S N 1.255 116.932 115.700 -0.040 0.000 2.600 192 S HA 0.734 5.204 4.470 -0.000 0.000 0.265 192 S C -0.061 174.522 174.600 -0.029 0.000 1.325 192 S CA -0.093 58.088 58.200 -0.033 0.000 1.002 192 S CB 0.929 64.107 63.200 -0.036 0.000 0.921 192 S HN 1.082 nan 8.310 nan 0.000 0.554 193 A N 1.265 124.076 122.820 -0.015 0.000 2.612 193 A HA 0.699 5.019 4.320 -0.000 0.000 0.293 193 A C -0.484 177.108 177.584 0.014 0.000 1.075 193 A CA -0.862 51.180 52.037 0.008 0.000 0.680 193 A CB 1.285 20.288 19.000 0.005 0.000 1.279 193 A HN 0.831 nan 8.150 nan 0.000 0.411 194 T N 1.619 116.203 114.554 0.049 0.000 2.855 194 T HA 0.744 5.094 4.350 -0.000 0.000 0.281 194 T C -0.570 174.158 174.700 0.046 0.000 1.007 194 T CA -0.232 61.892 62.100 0.040 0.000 1.009 194 T CB 1.500 70.397 68.868 0.049 0.000 0.983 194 T HN 0.727 nan 8.240 nan 0.000 0.455 195 T N 2.019 116.589 114.554 0.027 0.000 2.879 195 T HA 0.687 5.037 4.350 -0.000 0.000 0.290 195 T C -0.286 174.430 174.700 0.027 0.000 0.993 195 T CA -0.978 61.136 62.100 0.022 0.000 0.975 195 T CB 1.481 70.351 68.868 0.003 0.000 0.981 195 T HN 0.739 nan 8.240 nan 0.000 0.439 196 T N -0.622 113.954 114.554 0.036 0.000 2.900 196 T HA 0.869 5.219 4.350 -0.000 0.000 0.295 196 T C -0.382 174.346 174.700 0.047 0.000 1.044 196 T CA -0.916 61.208 62.100 0.039 0.000 0.995 196 T CB 1.955 70.849 68.868 0.043 0.000 1.072 196 T HN 0.779 nan 8.240 nan 0.000 0.473 197 T N -1.273 113.312 114.554 0.052 0.000 2.900 197 T HA 0.730 5.080 4.350 -0.000 0.000 0.303 197 T C -0.950 173.780 174.700 0.051 0.000 1.142 197 T CA -0.815 61.329 62.100 0.073 0.000 1.007 197 T CB 1.795 70.732 68.868 0.115 0.000 1.156 197 T HN 0.606 nan 8.240 nan 0.000 0.490 198 S N 1.998 117.718 115.700 0.034 0.000 2.789 198 S HA 0.506 4.976 4.470 -0.000 0.000 0.286 198 S C -0.597 173.983 174.600 -0.033 0.000 1.153 198 S CA -0.772 57.430 58.200 0.003 0.000 1.084 198 S CB 0.369 63.562 63.200 -0.013 0.000 1.036 198 S HN 0.664 nan 8.310 nan 0.000 0.484 199 L N 2.834 124.049 121.223 -0.013 0.000 2.289 199 L HA 0.768 5.108 4.340 -0.000 0.000 0.285 199 L C 0.783 177.660 176.870 0.011 0.000 1.049 199 L CA -0.549 54.272 54.840 -0.031 0.000 0.804 199 L CB 1.405 43.483 42.059 0.032 0.000 1.195 199 L HN 0.702 nan 8.230 nan 0.000 0.428 200 G N 0.684 109.506 108.800 0.037 0.000 2.537 200 G HA2 0.594 4.554 3.960 -0.000 0.000 0.308 200 G HA3 0.594 4.554 3.960 -0.000 0.000 0.308 200 G C 0.162 175.139 174.900 0.129 0.000 1.237 200 G CA -0.026 45.115 45.100 0.068 0.000 0.968 200 G HN 0.890 nan 8.290 nan 0.000 0.481 201 G N -0.296 108.544 108.800 0.067 0.000 2.632 201 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.322 201 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.322 201 G C 1.400 176.294 174.900 -0.010 0.000 1.326 201 G CA 0.695 45.813 45.100 0.030 0.000 0.986 201 G HN 1.128 nan 8.290 nan 0.000 0.541 202 L N -0.563 120.597 121.223 -0.104 0.000 2.189 202 L HA -0.065 4.275 4.340 -0.000 0.000 0.214 202 L C 2.797 179.545 176.870 -0.204 0.000 1.097 202 L CA 1.540 56.264 54.840 -0.194 0.000 0.764 202 L CB -0.432 41.444 42.059 -0.304 0.000 0.900 202 L HN 0.411 nan 8.230 nan 0.000 0.436 203 F N -0.198 119.709 119.950 -0.071 0.000 2.546 203 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 203 F C 2.431 178.192 175.800 -0.065 0.000 1.120 203 F CA 1.150 59.092 58.000 -0.095 0.000 1.456 203 F CB -0.262 38.612 39.000 -0.210 0.000 1.088 203 F HN 0.012 nan 8.300 nan 0.000 0.572 204 K N -0.566 119.892 120.400 0.096 0.000 2.399 204 K HA 0.009 4.329 4.320 -0.000 0.000 0.196 204 K C 2.074 178.680 176.600 0.010 0.000 1.117 204 K CA 0.873 57.191 56.287 0.051 0.000 0.965 204 K CB 0.182 32.708 32.500 0.043 0.000 0.983 204 K HN 0.178 nan 8.250 nan 0.000 0.531 205 S N -0.627 115.066 115.700 -0.012 0.000 2.468 205 S HA 0.030 4.500 4.470 -0.000 0.000 0.226 205 S C 1.009 175.582 174.600 -0.045 0.000 1.051 205 S CA -0.051 58.133 58.200 -0.028 0.000 0.943 205 S CB 0.156 63.338 63.200 -0.030 0.000 0.810 205 S HN 0.079 nan 8.310 nan 0.000 0.509 206 S N 1.781 117.443 115.700 -0.063 0.000 2.411 206 S HA 0.261 4.731 4.470 -0.000 0.000 0.304 206 S C 0.980 175.532 174.600 -0.081 0.000 1.098 206 S CA -0.518 57.638 58.200 -0.074 0.000 1.068 206 S CB 0.881 64.021 63.200 -0.099 0.000 1.032 206 S HN 0.419 nan 8.310 nan 0.000 0.511 207 Q N 5.224 124.969 119.800 -0.092 0.000 2.118 207 Q HA -0.255 4.085 4.340 -0.000 0.000 0.211 207 Q C 1.735 177.639 176.000 -0.160 0.000 0.998 207 Q CA 2.867 58.574 55.803 -0.161 0.000 0.872 207 Q CB -0.604 28.063 28.738 -0.119 0.000 0.925 207 Q HN 0.901 nan 8.270 nan 0.000 0.414 208 N N -1.432 117.229 118.700 -0.065 0.000 2.013 208 N HA -0.160 4.580 4.740 -0.000 0.000 0.195 208 N C 1.527 177.050 175.510 0.023 0.000 1.051 208 N CA 2.641 55.687 53.050 -0.006 0.000 0.851 208 N CB -0.859 37.625 38.487 -0.006 0.000 1.044 208 N HN 0.322 nan 8.380 nan 0.000 0.422 209 T N 0.614 115.156 114.554 -0.021 0.000 2.699 209 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 209 T C 1.786 176.579 174.700 0.154 0.000 1.036 209 T CA 1.371 63.460 62.100 -0.019 0.000 1.147 209 T CB -0.359 68.371 68.868 -0.229 0.000 0.862 209 T HN 0.312 nan 8.240 nan 0.000 0.446 210 R N 0.235 120.803 120.500 0.114 0.000 2.148 210 R HA -0.187 4.153 4.340 -0.000 0.000 0.230 210 R C 2.249 178.753 176.300 0.340 0.000 1.120 210 R CA 2.259 58.488 56.100 0.215 0.000 0.902 210 R CB -0.612 29.693 30.300 0.007 0.000 0.839 210 R HN 0.616 nan 8.270 nan 0.000 0.431 211 H N -0.371 118.806 119.070 0.178 0.000 2.353 211 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 211 H C 2.215 177.632 175.328 0.148 0.000 1.103 211 H CA 1.494 57.624 56.048 0.138 0.000 1.293 211 H CB -0.018 29.794 29.762 0.084 0.000 1.372 211 H HN 0.492 nan 8.280 nan 0.000 0.501 212 E N -0.023 120.352 120.200 0.293 0.000 2.187 212 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 212 E C 1.714 178.478 176.600 0.274 0.000 1.004 212 E CA 1.156 57.693 56.400 0.229 0.000 0.813 212 E CB -0.082 29.738 29.700 0.199 0.000 0.736 212 E HN 0.381 nan 8.360 nan 0.000 0.468 213 F N 0.818 120.890 119.950 0.204 0.000 2.074 213 F HA -0.058 4.469 4.527 -0.000 0.000 0.290 213 F C 1.945 177.804 175.800 0.098 0.000 1.118 213 F CA 0.986 59.086 58.000 0.166 0.000 1.199 213 F CB -0.474 38.642 39.000 0.193 0.000 1.012 213 F HN -0.135 nan 8.300 nan 0.000 0.472 214 L N 0.640 121.862 121.223 -0.001 0.000 2.051 214 L HA -0.297 4.043 4.340 -0.000 0.000 0.214 214 L C 2.756 179.511 176.870 -0.191 0.000 1.076 214 L CA 1.972 56.712 54.840 -0.167 0.000 0.758 214 L CB -0.904 41.215 42.059 0.100 0.000 0.890 214 L HN 0.219 nan 8.230 nan 0.000 0.433 215 R N 0.688 121.144 120.500 -0.073 0.000 2.120 215 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 215 R C 1.695 177.941 176.300 -0.089 0.000 1.123 215 R CA 1.402 57.459 56.100 -0.071 0.000 0.975 215 R CB -0.119 30.177 30.300 -0.007 0.000 0.866 215 R HN 0.352 nan 8.270 nan 0.000 0.446 216 A N 0.922 123.691 122.820 -0.085 0.000 2.411 216 A HA 0.272 4.592 4.320 -0.000 0.000 0.251 216 A C -0.182 177.315 177.584 -0.144 0.000 1.317 216 A CA -0.296 51.747 52.037 0.010 0.000 0.904 216 A CB 0.311 19.354 19.000 0.070 0.000 0.993 216 A HN 0.073 nan 8.150 nan 0.000 0.504 217 V N 0.571 120.282 119.914 -0.339 0.000 2.483 217 V HA 0.619 4.739 4.120 -0.000 0.000 0.295 217 V C 0.376 176.234 176.094 -0.392 0.000 1.035 217 V CA -0.887 61.181 62.300 -0.387 0.000 0.896 217 V CB 1.258 32.785 31.823 -0.493 0.000 0.986 217 V HN 0.585 nan 8.190 nan 0.000 0.447 218 R N 3.541 123.858 120.500 -0.306 0.000 2.462 218 R HA -0.110 4.230 4.340 -0.000 0.000 0.337 218 R C -1.388 174.692 176.300 -0.367 0.000 1.006 218 R CA 0.231 56.178 56.100 -0.254 0.000 0.677 218 R CB -1.470 28.707 30.300 -0.206 0.000 2.024 218 R HN 0.959 nan 8.270 nan 0.000 0.458 219 H N 1.963 121.023 119.070 -0.016 0.000 2.747 219 H HA 0.464 5.020 4.556 -0.000 0.000 0.371 219 H C -0.536 174.825 175.328 0.055 0.000 1.161 219 H CA -0.503 55.557 56.048 0.019 0.000 1.167 219 H CB 1.756 31.522 29.762 0.007 0.000 1.732 219 H HN 0.367 nan 8.280 nan 0.000 0.544 220 H N 2.700 121.853 119.070 0.139 0.000 2.589 220 H HA 0.217 4.773 4.556 0.000 0.000 0.335 220 H C -0.231 175.125 175.328 0.047 0.000 1.019 220 H CA -0.421 55.667 56.048 0.067 0.000 1.213 220 H CB 0.343 30.131 29.762 0.043 0.000 1.472 220 H HN 0.769 nan 8.280 nan 0.000 0.508 221 N N 0.000 118.876 118.700 0.293 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.165 53.050 0.191 0.000 0.885 221 N CB 0.000 38.627 38.487 0.233 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667