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 1n3s_1_C DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTc EHSFVTIDGK 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 0.006 0.000 1.155 1 P CA 0.000 63.103 63.100 0.005 0.000 0.800 1 P CB 0.000 31.704 31.700 0.007 0.000 0.726 2 S N -0.355 115.348 115.700 0.005 0.000 4.428 2 S HA 0.353 4.823 4.470 0.000 0.000 0.199 2 S C 0.096 174.699 174.600 0.006 0.000 1.156 2 S CA 0.126 58.329 58.200 0.004 0.000 1.134 2 S CB 0.135 63.335 63.200 -0.001 0.000 1.531 2 S HN 0.442 nan 8.310 nan 0.000 0.551 3 L N 0.076 121.298 121.223 -0.002 0.000 2.539 3 L HA 0.729 5.069 4.340 0.000 0.000 0.251 3 L C -0.749 176.120 176.870 -0.002 0.000 1.382 3 L CA -0.418 54.420 54.840 -0.003 0.000 1.448 3 L CB 1.929 43.969 42.059 -0.031 0.000 1.824 3 L HN 0.358 nan 8.230 nan 0.000 0.544 4 S N -1.385 114.306 115.700 -0.015 0.000 2.549 4 S HA 0.354 4.824 4.470 0.000 0.000 0.280 4 S C 0.135 174.709 174.600 -0.043 0.000 1.109 4 S CA -0.611 57.583 58.200 -0.010 0.000 0.905 4 S CB 2.081 65.299 63.200 0.031 0.000 1.081 4 S HN 0.498 nan 8.310 nan 0.000 0.477 5 K N 1.571 121.956 120.400 -0.025 0.000 2.001 5 K HA -0.059 4.261 4.320 0.000 0.000 0.208 5 K C 1.403 177.973 176.600 -0.050 0.000 1.048 5 K CA 1.780 58.047 56.287 -0.033 0.000 0.932 5 K CB -0.148 32.345 32.500 -0.012 0.000 0.715 5 K HN 0.593 nan 8.250 nan 0.000 0.437 6 E N 0.225 120.411 120.200 -0.024 0.000 2.204 6 E HA -0.126 4.224 4.350 0.000 0.000 0.194 6 E C 1.682 178.163 176.600 -0.198 0.000 0.989 6 E CA 1.077 57.468 56.400 -0.017 0.000 0.824 6 E CB -0.037 29.724 29.700 0.101 0.000 0.756 6 E HN 0.337 nan 8.360 nan 0.000 0.477 7 A N 0.776 123.412 122.820 -0.307 0.000 1.929 7 A HA 0.057 4.377 4.320 0.000 0.000 0.216 7 A C 2.305 179.640 177.584 -0.415 0.000 1.176 7 A CA 1.412 53.050 52.037 -0.665 0.000 0.628 7 A CB -0.536 18.258 19.000 -0.344 0.000 0.816 7 A HN 0.284 nan 8.150 nan 0.000 0.444 8 A N -0.236 122.438 122.820 -0.242 0.000 1.929 8 A HA 0.080 4.400 4.320 0.000 0.000 0.216 8 A C 2.108 179.616 177.584 -0.126 0.000 1.176 8 A CA 1.232 53.163 52.037 -0.177 0.000 0.628 8 A CB -0.510 18.422 19.000 -0.114 0.000 0.816 8 A HN 0.445 nan 8.150 nan 0.000 0.444 9 L N -0.671 120.485 121.223 -0.112 0.000 2.093 9 L HA -0.133 4.207 4.340 0.000 0.000 0.208 9 L C 2.478 179.311 176.870 -0.062 0.000 1.085 9 L CA 0.881 55.679 54.840 -0.070 0.000 0.755 9 L CB -0.515 41.519 42.059 -0.042 0.000 0.904 9 L HN 0.231 nan 8.230 nan 0.000 0.435 10 V N -0.790 119.073 119.914 -0.086 0.000 2.323 10 V HA -0.299 3.821 4.120 0.000 0.000 0.244 10 V C 2.466 178.576 176.094 0.026 0.000 1.041 10 V CA 1.945 64.247 62.300 0.002 0.000 1.025 10 V CB -0.627 31.207 31.823 0.018 0.000 0.656 10 V HN 0.473 nan 8.190 nan 0.000 0.451 11 H N 0.507 119.446 119.070 -0.218 0.000 2.319 11 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 11 H C 2.301 177.523 175.328 -0.177 0.000 1.092 11 H CA 2.444 58.282 56.048 -0.349 0.000 1.302 11 H CB -0.017 29.265 29.762 -0.798 0.000 1.373 11 H HN 0.494 nan 8.280 nan 0.000 0.497 12 E N -0.551 119.539 120.200 -0.183 0.000 2.051 12 E HA -0.156 4.194 4.350 0.000 0.000 0.192 12 E C 2.335 178.853 176.600 -0.138 0.000 0.991 12 E CA 0.954 57.253 56.400 -0.168 0.000 0.799 12 E CB -0.219 29.427 29.700 -0.089 0.000 0.748 12 E HN 0.603 nan 8.360 nan 0.000 0.449 13 A N 0.586 123.353 122.820 -0.089 0.000 1.933 13 A HA -0.166 4.154 4.320 0.000 0.000 0.218 13 A C 2.110 179.652 177.584 -0.069 0.000 1.175 13 A CA 1.078 53.080 52.037 -0.059 0.000 0.628 13 A CB -0.524 18.460 19.000 -0.027 0.000 0.814 13 A HN 0.201 nan 8.150 nan 0.000 0.444 14 L N -0.801 120.374 121.223 -0.080 0.000 2.109 14 L HA -0.099 4.241 4.340 0.000 0.000 0.207 14 L C 2.458 179.258 176.870 -0.117 0.000 1.086 14 L CA 0.742 55.537 54.840 -0.076 0.000 0.760 14 L CB -0.503 41.550 42.059 -0.010 0.000 0.910 14 L HN 0.225 nan 8.230 nan 0.000 0.437 15 V N 0.338 120.128 119.914 -0.208 0.000 2.407 15 V HA -0.249 3.871 4.120 0.000 0.000 0.248 15 V C 2.720 178.744 176.094 -0.116 0.000 1.055 15 V CA 1.701 63.883 62.300 -0.197 0.000 1.049 15 V CB -0.787 30.861 31.823 -0.292 0.000 0.662 15 V HN 0.468 nan 8.190 nan 0.000 0.455 16 A N -0.203 122.556 122.820 -0.102 0.000 2.067 16 A HA -0.156 4.164 4.320 0.000 0.000 0.219 16 A C 2.252 179.804 177.584 -0.052 0.000 1.158 16 A CA 1.526 53.522 52.037 -0.068 0.000 0.661 16 A CB -0.328 18.637 19.000 -0.059 0.000 0.801 16 A HN 0.521 nan 8.150 nan 0.000 0.452 17 R N -1.943 118.524 120.500 -0.055 0.000 2.397 17 R HA 0.301 4.641 4.340 0.000 0.000 0.241 17 R C 1.034 177.310 176.300 -0.039 0.000 0.914 17 R CA 0.672 56.747 56.100 -0.042 0.000 1.071 17 R CB 0.370 30.646 30.300 -0.041 0.000 1.116 17 R HN 0.594 nan 8.270 nan 0.000 0.524 18 G N 0.942 109.714 108.800 -0.046 0.000 2.176 18 G HA2 -0.254 3.706 3.960 0.000 0.000 0.252 18 G HA3 -0.254 3.706 3.960 0.000 0.000 0.252 18 G C 0.415 175.297 174.900 -0.030 0.000 1.024 18 G CA 0.169 45.247 45.100 -0.037 0.000 0.755 18 G HN 0.310 nan 8.290 nan 0.000 0.507 19 L N -1.307 119.894 121.223 -0.037 0.000 2.640 19 L HA 0.428 4.768 4.340 0.000 0.000 0.230 19 L C 0.964 177.836 176.870 0.003 0.000 1.123 19 L CA 0.213 55.036 54.840 -0.029 0.000 0.900 19 L CB 0.203 42.230 42.059 -0.055 0.000 1.146 19 L HN 0.162 nan 8.230 nan 0.000 0.484 20 E N -0.089 120.110 120.200 -0.002 0.000 2.416 20 E HA 0.364 4.714 4.350 0.000 0.000 0.273 20 E C -0.981 175.631 176.600 0.020 0.000 0.935 20 E CA -0.358 56.072 56.400 0.050 0.000 0.784 20 E CB 2.475 32.205 29.700 0.050 0.000 1.301 20 E HN -0.188 nan 8.360 nan 0.000 0.454 21 T N 2.521 117.129 114.554 0.089 0.000 2.780 21 T HA 0.340 4.690 4.350 0.000 0.000 0.294 21 T C -2.280 172.476 174.700 0.093 0.000 0.949 21 T CA -1.427 60.718 62.100 0.074 0.000 1.074 21 T CB 0.800 69.721 68.868 0.088 0.000 0.910 21 T HN 0.141 nan 8.240 nan 0.000 0.501 22 P HA 0.038 nan 4.420 nan 0.000 0.261 22 P C -0.062 177.301 177.300 0.106 0.000 1.203 22 P CA -0.575 62.555 63.100 0.050 0.000 0.767 22 P CB 0.369 32.075 31.700 0.011 0.000 0.785 23 L N 4.991 126.337 121.223 0.204 0.000 2.843 23 L HA -0.045 4.295 4.340 0.000 0.000 0.296 23 L C 0.945 177.841 176.870 0.044 0.000 1.228 23 L CA 1.095 55.998 54.840 0.106 0.000 1.188 23 L CB -1.183 40.890 42.059 0.022 0.000 1.475 23 L HN 0.346 nan 8.230 nan 0.000 0.433 24 R N 3.839 124.360 120.500 0.034 0.000 2.625 24 R HA 0.565 4.905 4.340 0.000 0.000 0.286 24 R C -2.619 173.686 176.300 0.007 0.000 1.406 24 R CA -0.866 55.244 56.100 0.017 0.000 1.052 24 R CB 1.160 31.469 30.300 0.015 0.000 1.203 24 R HN 0.440 nan 8.270 nan 0.000 0.502 25 P HA 0.536 nan 4.420 nan 0.000 0.322 25 P C -2.358 174.940 177.300 -0.002 0.000 1.106 25 P CA -0.852 62.243 63.100 -0.008 0.000 0.940 25 P CB 1.137 32.833 31.700 -0.006 0.000 1.349 26 P HA -0.009 nan 4.420 nan 0.000 0.231 26 P C -0.253 177.039 177.300 -0.014 0.000 1.154 26 P CA 0.661 63.761 63.100 -0.001 0.000 0.762 26 P CB -0.128 31.578 31.700 0.010 0.000 0.790 27 V N -2.693 117.202 119.914 -0.032 0.000 0.716 27 V HA -0.256 3.864 4.120 0.000 0.000 0.096 27 V C 0.130 176.198 176.094 -0.043 0.000 0.766 27 V CA 0.915 63.156 62.300 -0.097 0.000 3.094 27 V CB -1.551 30.166 31.823 -0.176 0.000 0.219 27 V HN 0.531 nan 8.190 nan 0.000 0.064 28 H N 0.266 119.348 119.070 0.020 0.000 2.685 28 H HA 0.668 5.224 4.556 -0.000 0.000 0.286 28 H C -0.063 175.277 175.328 0.021 0.000 1.102 28 H CA -0.434 55.625 56.048 0.019 0.000 1.254 28 H CB -0.101 29.672 29.762 0.018 0.000 1.397 28 H HN 0.640 nan 8.280 nan 0.000 0.473 29 E N 3.399 123.678 120.200 0.131 0.000 1.852 29 E HA -0.230 4.120 4.350 0.000 0.000 0.244 29 E C -0.336 176.337 176.600 0.120 0.000 0.575 29 E CA 0.380 56.835 56.400 0.092 0.000 0.826 29 E CB -0.237 29.506 29.700 0.071 0.000 0.903 29 E HN 0.657 nan 8.360 nan 0.000 0.344 30 M N 2.563 122.223 119.600 0.099 0.000 2.144 30 M HA 0.067 4.547 4.480 0.000 0.000 0.356 30 M C -0.101 176.242 176.300 0.072 0.000 1.217 30 M CA -0.676 54.691 55.300 0.112 0.000 1.087 30 M CB 0.720 33.382 32.600 0.103 0.000 1.609 30 M HN 0.142 nan 8.290 nan 0.000 0.467 31 D N 3.135 123.576 120.400 0.069 0.000 2.493 31 D HA -0.051 4.589 4.640 0.000 0.000 0.240 31 D C 0.913 177.245 176.300 0.054 0.000 1.142 31 D CA 0.624 54.656 54.000 0.053 0.000 0.872 31 D CB 0.714 41.542 40.800 0.046 0.000 1.173 31 D HN 0.658 nan 8.370 nan 0.000 0.467 32 N N 2.572 121.301 118.700 0.049 0.000 2.132 32 N HA -0.226 4.514 4.740 0.000 0.000 0.191 32 N C 0.911 176.456 175.510 0.058 0.000 1.015 32 N CA 1.572 54.653 53.050 0.052 0.000 0.864 32 N CB 0.135 38.649 38.487 0.045 0.000 1.006 32 N HN 0.517 nan 8.380 nan 0.000 0.430 33 E N -1.861 118.370 120.200 0.051 0.000 2.285 33 E HA 0.018 4.368 4.350 0.000 0.000 0.194 33 E C 1.469 178.100 176.600 0.051 0.000 0.997 33 E CA 0.998 57.428 56.400 0.051 0.000 0.845 33 E CB 0.090 29.812 29.700 0.037 0.000 0.782 33 E HN 0.306 nan 8.360 nan 0.000 0.491 34 T N 0.152 114.738 114.554 0.053 0.000 3.035 34 T HA 0.055 4.405 4.350 0.000 0.000 0.259 34 T C 1.634 176.376 174.700 0.070 0.000 1.078 34 T CA 0.275 62.407 62.100 0.053 0.000 1.132 34 T CB 0.078 68.978 68.868 0.053 0.000 0.900 34 T HN 0.060 nan 8.240 nan 0.000 0.480 35 R N 1.209 121.758 120.500 0.081 0.000 2.092 35 R HA 0.047 4.387 4.340 0.000 0.000 0.231 35 R C 2.405 178.774 176.300 0.115 0.000 1.119 35 R CA 0.977 57.137 56.100 0.100 0.000 0.970 35 R CB -0.070 30.287 30.300 0.095 0.000 0.864 35 R HN 0.336 nan 8.270 nan 0.000 0.440 36 K N 0.343 120.805 120.400 0.104 0.000 2.025 36 K HA -0.089 4.231 4.320 0.000 0.000 0.207 36 K C 2.292 178.958 176.600 0.110 0.000 1.049 36 K CA 1.796 58.154 56.287 0.117 0.000 0.933 36 K CB -0.064 32.508 32.500 0.119 0.000 0.714 36 K HN 0.167 nan 8.250 nan 0.000 0.438 37 S N 1.098 116.844 115.700 0.076 0.000 2.402 37 S HA -0.071 4.399 4.470 0.000 0.000 0.229 37 S C 2.029 176.644 174.600 0.025 0.000 1.021 37 S CA 0.736 58.962 58.200 0.043 0.000 0.974 37 S CB -0.404 62.804 63.200 0.015 0.000 0.800 37 S HN 0.163 nan 8.310 nan 0.000 0.484 38 L N 0.466 121.713 121.223 0.040 0.000 2.095 38 L HA 0.138 4.478 4.340 0.000 0.000 0.204 38 L C 2.551 179.454 176.870 0.055 0.000 1.080 38 L CA 1.020 55.863 54.840 0.005 0.000 0.759 38 L CB -0.415 41.685 42.059 0.067 0.000 0.914 38 L HN 0.292 nan 8.230 nan 0.000 0.439 39 I N -0.225 120.448 120.570 0.172 0.000 2.315 39 I HA -0.245 3.925 4.170 0.000 0.000 0.248 39 I C 2.719 178.949 176.117 0.188 0.000 1.117 39 I CA 1.044 62.498 61.300 0.256 0.000 1.404 39 I CB -0.343 37.817 38.000 0.266 0.000 1.071 39 I HN 0.183 nan 8.210 nan 0.000 0.419 40 A N 0.748 123.640 122.820 0.119 0.000 1.969 40 A HA -0.089 4.231 4.320 0.000 0.000 0.218 40 A C 2.406 180.021 177.584 0.051 0.000 1.169 40 A CA 1.738 53.828 52.037 0.088 0.000 0.635 40 A CB -1.244 17.812 19.000 0.092 0.000 0.810 40 A HN 0.454 nan 8.150 nan 0.000 0.445 41 G N -1.670 107.128 108.800 -0.003 0.000 2.408 41 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 41 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 41 G C 1.502 176.361 174.900 -0.068 0.000 1.150 41 G CA 0.958 46.014 45.100 -0.075 0.000 0.776 41 G HN 0.634 nan 8.290 nan 0.000 0.542 42 H N -0.326 118.780 119.070 0.060 0.000 2.428 42 H HA 0.118 4.674 4.556 -0.000 0.000 0.296 42 H C 2.570 177.935 175.328 0.061 0.000 1.062 42 H CA 0.848 56.932 56.048 0.060 0.000 1.350 42 H CB 0.050 29.856 29.762 0.073 0.000 1.403 42 H HN 0.204 nan 8.280 nan 0.000 0.533 43 M N -0.162 119.548 119.600 0.183 0.000 2.349 43 M HA -0.062 4.418 4.480 0.000 0.000 0.266 43 M C 2.095 178.443 176.300 0.079 0.000 1.076 43 M CA 0.761 56.136 55.300 0.123 0.000 1.126 43 M CB -0.827 31.833 32.600 0.100 0.000 1.392 43 M HN 0.074 nan 8.290 nan 0.000 0.440 44 T N 0.697 115.289 114.554 0.063 0.000 2.777 44 T HA -0.106 4.244 4.350 0.000 0.000 0.266 44 T C 1.714 176.439 174.700 0.041 0.000 1.040 44 T CA 1.107 63.231 62.100 0.039 0.000 1.141 44 T CB 0.046 68.927 68.868 0.022 0.000 0.868 44 T HN 0.314 nan 8.240 nan 0.000 0.444 45 E N 0.818 121.052 120.200 0.056 0.000 2.106 45 E HA 0.011 4.361 4.350 0.000 0.000 0.192 45 E C 2.240 178.875 176.600 0.058 0.000 0.984 45 E CA 0.695 57.130 56.400 0.058 0.000 0.806 45 E CB -0.329 29.420 29.700 0.083 0.000 0.750 45 E HN 0.518 nan 8.360 nan 0.000 0.458 46 I N 0.755 121.367 120.570 0.069 0.000 2.226 46 I HA -0.257 3.913 4.170 0.000 0.000 0.245 46 I C 2.550 178.693 176.117 0.043 0.000 1.100 46 I CA 1.052 62.386 61.300 0.057 0.000 1.374 46 I CB -0.218 37.823 38.000 0.068 0.000 1.057 46 I HN 0.054 nan 8.210 nan 0.000 0.413 47 M N -0.445 119.179 119.600 0.040 0.000 2.296 47 M HA -0.220 4.260 4.480 0.000 0.000 0.265 47 M C 2.240 178.555 176.300 0.024 0.000 1.064 47 M CA 1.645 56.962 55.300 0.029 0.000 1.109 47 M CB -0.310 32.306 32.600 0.025 0.000 1.396 47 M HN 0.255 nan 8.290 nan 0.000 0.430 48 Q N 0.246 120.061 119.800 0.026 0.000 2.123 48 Q HA -0.050 4.290 4.340 0.000 0.000 0.199 48 Q C 1.870 177.882 176.000 0.020 0.000 0.966 48 Q CA 1.018 56.834 55.803 0.021 0.000 0.845 48 Q CB -0.043 28.708 28.738 0.021 0.000 0.907 48 Q HN 0.529 nan 8.270 nan 0.000 0.439 49 L N 0.183 121.420 121.223 0.024 0.000 2.552 49 L HA -0.052 4.288 4.340 0.000 0.000 0.227 49 L C 1.452 178.334 176.870 0.019 0.000 1.146 49 L CA 0.441 55.294 54.840 0.022 0.000 0.858 49 L CB 0.095 42.169 42.059 0.025 0.000 0.969 49 L HN 0.198 nan 8.230 nan 0.000 0.451 50 L N -0.805 120.430 121.223 0.020 0.000 2.728 50 L HA 0.198 4.538 4.340 0.000 0.000 0.238 50 L C 0.196 177.075 176.870 0.015 0.000 1.143 50 L CA -0.189 54.661 54.840 0.018 0.000 0.937 50 L CB 0.012 42.083 42.059 0.020 0.000 1.225 50 L HN 0.265 nan 8.230 nan 0.000 0.507 51 N N 1.103 119.811 118.700 0.014 0.000 2.740 51 N HA -0.164 4.576 4.740 0.000 0.000 0.248 51 N C -0.562 174.954 175.510 0.010 0.000 1.062 51 N CA 0.786 53.843 53.050 0.012 0.000 0.704 51 N CB -1.486 37.007 38.487 0.010 0.000 0.968 51 N HN 0.302 nan 8.380 nan 0.000 0.547 52 L N 0.261 121.491 121.223 0.011 0.000 2.307 52 L HA 0.310 4.650 4.340 0.000 0.000 0.282 52 L C 0.744 177.619 176.870 0.008 0.000 1.051 52 L CA -0.738 54.107 54.840 0.009 0.000 0.804 52 L CB 1.151 43.216 42.059 0.010 0.000 1.197 52 L HN -0.038 nan 8.230 nan 0.000 0.431 53 D N 2.479 122.883 120.400 0.006 0.000 2.344 53 D HA 0.147 4.787 4.640 0.000 0.000 0.253 53 D C 0.757 177.060 176.300 0.005 0.000 1.255 53 D CA 0.025 54.028 54.000 0.005 0.000 0.894 53 D CB 0.779 41.581 40.800 0.004 0.000 1.067 53 D HN 0.401 nan 8.370 nan 0.000 0.492 54 L N 3.287 124.513 121.223 0.006 0.000 2.599 54 L HA 0.118 4.458 4.340 0.000 0.000 0.230 54 L C 2.048 178.920 176.870 0.003 0.000 1.141 54 L CA 0.191 55.035 54.840 0.006 0.000 0.877 54 L CB -0.081 41.982 42.059 0.007 0.000 1.009 54 L HN 0.495 nan 8.230 nan 0.000 0.447 55 A N -0.896 121.925 122.820 0.002 0.000 2.169 55 A HA -0.097 4.223 4.320 0.000 0.000 0.212 55 A C 0.719 178.304 177.584 0.001 0.000 1.153 55 A CA 0.162 52.200 52.037 0.001 0.000 0.756 55 A CB -0.353 18.647 19.000 0.001 0.000 0.813 55 A HN 0.318 nan 8.150 nan 0.000 0.471 56 D N 0.670 121.071 120.400 0.001 0.000 2.390 56 D HA 0.092 4.732 4.640 0.000 0.000 0.249 56 D C 0.976 177.276 176.300 0.000 0.000 1.144 56 D CA 0.148 54.148 54.000 0.000 0.000 0.880 56 D CB 0.671 41.471 40.800 0.000 0.000 1.182 56 D HN 0.385 nan 8.370 nan 0.000 0.451 57 D N 1.655 122.055 120.400 -0.001 0.000 2.354 57 D HA -0.189 4.451 4.640 0.000 0.000 0.216 57 D C 1.079 177.379 176.300 -0.000 0.000 0.970 57 D CA 0.497 54.496 54.000 -0.001 0.000 0.905 57 D CB 0.202 41.002 40.800 -0.002 0.000 0.903 57 D HN 0.228 nan 8.370 nan 0.000 0.508 58 S N -0.301 115.398 115.700 -0.002 0.000 2.452 58 S HA 0.127 4.597 4.470 0.000 0.000 0.225 58 S C 1.993 176.591 174.600 -0.004 0.000 1.057 58 S CA -0.360 57.837 58.200 -0.004 0.000 0.949 58 S CB -0.028 63.168 63.200 -0.007 0.000 0.836 58 S HN 0.156 nan 8.310 nan 0.000 0.518 59 L N 1.396 122.617 121.223 -0.002 0.000 2.465 59 L HA 0.123 4.463 4.340 0.000 0.000 0.224 59 L C 2.384 179.256 176.870 0.004 0.000 1.145 59 L CA 0.484 55.323 54.840 -0.001 0.000 0.834 59 L CB -0.307 41.752 42.059 0.001 0.000 0.944 59 L HN 0.439 nan 8.230 nan 0.000 0.451 60 M N -0.414 119.190 119.600 0.006 0.000 2.132 60 M HA -0.157 4.323 4.480 0.000 0.000 0.263 60 M C 1.741 178.055 176.300 0.023 0.000 1.065 60 M CA 1.613 56.920 55.300 0.011 0.000 1.122 60 M CB 0.166 32.770 32.600 0.007 0.000 1.365 60 M HN 0.097 nan 8.290 nan 0.000 0.411 61 E N -0.500 119.717 120.200 0.027 0.000 2.489 61 E HA 0.000 4.350 4.350 0.000 0.000 0.193 61 E C 1.697 178.321 176.600 0.040 0.000 1.057 61 E CA 0.616 57.050 56.400 0.056 0.000 0.866 61 E CB -0.093 29.641 29.700 0.058 0.000 0.916 61 E HN 0.515 nan 8.360 nan 0.000 0.500 62 T N 1.205 115.764 114.554 0.008 0.000 2.746 62 T HA -0.103 4.247 4.350 0.000 0.000 0.267 62 T C -0.876 173.811 174.700 -0.023 0.000 1.039 62 T CA 1.095 63.182 62.100 -0.021 0.000 1.142 62 T CB -1.004 67.850 68.868 -0.022 0.000 0.866 62 T HN 0.167 nan 8.240 nan 0.000 0.444 63 P HA -0.087 nan 4.420 nan 0.000 0.218 63 P C 1.172 178.501 177.300 0.047 0.000 1.149 63 P CA 1.019 64.135 63.100 0.026 0.000 0.817 63 P CB -0.034 31.694 31.700 0.045 0.000 0.785 64 H N 0.119 119.170 119.070 -0.031 0.000 2.389 64 H HA 0.037 4.593 4.556 -0.000 0.000 0.299 64 H C 1.874 177.170 175.328 -0.053 0.000 1.081 64 H CA 1.598 57.627 56.048 -0.031 0.000 1.345 64 H CB -0.258 29.488 29.762 -0.025 0.000 1.393 64 H HN -0.076 nan 8.280 nan 0.000 0.520 65 R N -0.422 119.917 120.500 -0.268 0.000 2.115 65 R HA 0.024 4.364 4.340 0.000 0.000 0.226 65 R C 2.403 178.530 176.300 -0.289 0.000 1.100 65 R CA 1.367 57.271 56.100 -0.326 0.000 0.980 65 R CB -0.008 30.161 30.300 -0.219 0.000 0.875 65 R HN 0.376 nan 8.270 nan 0.000 0.445 66 I N 0.329 120.744 120.570 -0.259 0.000 2.439 66 I HA -0.164 4.006 4.170 0.000 0.000 0.251 66 I C 2.471 178.330 176.117 -0.430 0.000 1.139 66 I CA 0.832 61.888 61.300 -0.407 0.000 1.438 66 I CB -0.268 37.532 38.000 -0.334 0.000 1.085 66 I HN 0.155 nan 8.210 nan 0.000 0.427 67 A N 0.732 123.446 122.820 -0.177 0.000 1.897 67 A HA -0.209 4.111 4.320 0.000 0.000 0.215 67 A C 2.397 179.958 177.584 -0.040 0.000 1.181 67 A CA 1.436 53.463 52.037 -0.018 0.000 0.620 67 A CB -0.423 18.620 19.000 0.071 0.000 0.821 67 A HN 0.265 nan 8.150 nan 0.000 0.443 68 K N -0.972 119.343 120.400 -0.141 0.000 2.147 68 K HA -0.088 4.232 4.320 0.000 0.000 0.205 68 K C 2.059 178.572 176.600 -0.145 0.000 1.049 68 K CA 1.459 57.659 56.287 -0.145 0.000 0.936 68 K CB -0.200 32.137 32.500 -0.273 0.000 0.722 68 K HN 0.565 nan 8.250 nan 0.000 0.446 69 M N -0.370 119.095 119.600 -0.224 0.000 2.123 69 M HA -0.167 4.314 4.480 0.000 0.000 0.263 69 M C 1.498 177.664 176.300 -0.223 0.000 1.069 69 M CA 1.455 56.596 55.300 -0.265 0.000 1.133 69 M CB -0.035 32.334 32.600 -0.384 0.000 1.356 69 M HN 0.088 nan 8.290 nan 0.000 0.415 70 Y N -0.297 119.855 120.300 -0.246 0.000 2.242 70 Y HA -0.118 4.432 4.550 0.000 0.000 0.291 70 Y C 2.381 178.257 175.900 -0.039 0.000 1.137 70 Y CA 1.037 58.992 58.100 -0.241 0.000 1.181 70 Y CB -1.089 37.369 38.460 -0.002 0.000 0.989 70 Y HN 0.074 nan 8.280 nan 0.000 0.527 71 V N -0.517 119.489 119.914 0.153 0.000 2.500 71 V HA -0.112 4.008 4.120 0.000 0.000 0.243 71 V C 1.431 177.563 176.094 0.063 0.000 1.039 71 V CA 1.838 64.210 62.300 0.120 0.000 1.053 71 V CB -0.209 31.679 31.823 0.109 0.000 0.695 71 V HN 0.215 nan 8.190 nan 0.000 0.463 72 D N -0.962 119.448 120.400 0.016 0.000 2.380 72 D HA 0.061 4.701 4.640 0.000 0.000 0.212 72 D C 1.765 178.047 176.300 -0.031 0.000 1.021 72 D CA 0.443 54.441 54.000 -0.003 0.000 0.884 72 D CB 0.626 41.417 40.800 -0.014 0.000 1.001 72 D HN 0.523 nan 8.370 nan 0.000 0.506 73 E N 0.651 120.808 120.200 -0.071 0.000 2.343 73 E HA 0.130 4.480 4.350 0.000 0.000 0.223 73 E C 2.183 178.709 176.600 -0.124 0.000 0.977 73 E CA -0.130 56.210 56.400 -0.100 0.000 1.027 73 E CB 0.064 29.687 29.700 -0.128 0.000 1.769 73 E HN 0.097 nan 8.360 nan 0.000 0.531 74 I N -0.909 119.527 120.570 -0.223 0.000 2.700 74 I HA -0.092 4.078 4.170 0.000 0.000 0.261 74 I C 0.772 176.811 176.117 -0.130 0.000 1.219 74 I CA 1.198 62.338 61.300 -0.267 0.000 1.463 74 I CB -0.026 37.714 38.000 -0.434 0.000 1.092 74 I HN -0.034 nan 8.210 nan 0.000 0.452 75 F N 1.341 121.230 119.950 -0.101 0.000 2.735 75 F HA 0.292 4.819 4.527 0.000 0.000 0.304 75 F C 2.280 177.991 175.800 -0.148 0.000 1.119 75 F CA -0.685 57.227 58.000 -0.146 0.000 1.280 75 F CB -0.623 38.291 39.000 -0.143 0.000 0.994 75 F HN 0.170 nan 8.300 nan 0.000 0.520 76 S N -0.389 115.320 115.700 0.015 0.000 2.442 76 S HA -0.098 4.372 4.470 0.000 0.000 0.236 76 S C 2.212 176.720 174.600 -0.154 0.000 1.007 76 S CA 1.377 59.555 58.200 -0.036 0.000 0.965 76 S CB -0.654 62.527 63.200 -0.031 0.000 0.773 76 S HN 0.364 nan 8.310 nan 0.000 0.504 77 G N 0.839 109.419 108.800 -0.366 0.000 2.776 77 G HA2 0.170 4.130 3.960 0.000 0.000 0.209 77 G HA3 0.170 4.130 3.960 0.000 0.000 0.209 77 G C 1.196 175.590 174.900 -0.843 0.000 1.145 77 G CA 0.246 44.738 45.100 -1.013 0.000 0.791 77 G HN 0.553 nan 8.290 nan 0.000 0.530 78 L N -0.288 120.741 121.223 -0.323 0.000 2.418 78 L HA 0.167 4.507 4.340 0.000 0.000 0.218 78 L C 0.432 177.311 176.870 0.015 0.000 1.125 78 L CA 0.160 54.921 54.840 -0.133 0.000 0.835 78 L CB 0.241 42.251 42.059 -0.082 0.000 0.953 78 L HN 0.041 nan 8.230 nan 0.000 0.454 79 D N -1.440 118.978 120.400 0.031 0.000 2.414 79 D HA 0.078 4.718 4.640 0.000 0.000 0.232 79 D C 0.389 176.856 176.300 0.277 0.000 1.070 79 D CA -0.556 53.534 54.000 0.149 0.000 0.839 79 D CB 0.851 41.711 40.800 0.100 0.000 1.079 79 D HN -0.038 nan 8.370 nan 0.000 0.521 80 Y N 2.250 122.675 120.300 0.208 0.000 2.716 80 Y HA -0.005 4.545 4.550 0.000 0.000 0.302 80 Y C 2.149 178.088 175.900 0.066 0.000 1.160 80 Y CA 0.843 59.041 58.100 0.163 0.000 1.362 80 Y CB -0.057 38.366 38.460 -0.062 0.000 0.988 80 Y HN 0.593 nan 8.280 nan 0.000 0.546 81 A N -0.275 122.658 122.820 0.188 0.000 2.067 81 A HA -0.093 4.227 4.320 0.000 0.000 0.217 81 A C 1.828 179.472 177.584 0.099 0.000 1.156 81 A CA 1.019 53.123 52.037 0.112 0.000 0.683 81 A CB -0.218 18.831 19.000 0.082 0.000 0.808 81 A HN 0.352 nan 8.150 nan 0.000 0.455 82 N N -0.959 117.828 118.700 0.145 0.000 2.398 82 N HA 0.070 4.810 4.740 0.000 0.000 0.188 82 N C -0.308 175.217 175.510 0.025 0.000 1.122 82 N CA -0.074 53.052 53.050 0.126 0.000 0.866 82 N CB -0.090 38.508 38.487 0.185 0.000 0.970 82 N HN 0.457 nan 8.380 nan 0.000 0.462 83 F N 4.394 124.133 119.950 -0.352 0.000 2.578 83 F HA 0.119 4.646 4.527 0.000 0.000 0.376 83 F C -1.521 174.058 175.800 -0.369 0.000 1.085 83 F CA -1.884 55.642 58.000 -0.789 0.000 1.260 83 F CB 0.396 38.942 39.000 -0.756 0.000 1.095 83 F HN 0.002 nan 8.300 nan 0.000 0.573 84 P HA -0.013 nan 4.420 nan 0.000 0.267 84 P C -1.463 175.706 177.300 -0.219 0.000 1.200 84 P CA -0.195 62.646 63.100 -0.432 0.000 0.772 84 P CB 0.432 31.837 31.700 -0.491 0.000 0.855 85 K N 2.975 123.314 120.400 -0.102 0.000 2.228 85 K HA 0.225 4.545 4.320 0.000 0.000 0.284 85 K C 0.356 176.939 176.600 -0.029 0.000 1.088 85 K CA -0.333 55.939 56.287 -0.025 0.000 0.941 85 K CB -0.202 32.287 32.500 -0.018 0.000 1.158 85 K HN 0.325 nan 8.250 nan 0.000 0.438 86 I N 3.111 123.685 120.570 0.007 0.000 2.556 86 I HA -0.010 4.160 4.170 0.000 0.000 0.284 86 I C 0.867 176.992 176.117 0.014 0.000 1.114 86 I CA 0.157 61.463 61.300 0.010 0.000 1.418 86 I CB 0.185 38.226 38.000 0.069 0.000 1.394 86 I HN 0.579 nan 8.210 nan 0.000 0.552 87 T N 5.580 120.137 114.554 0.005 0.000 2.815 87 T HA 0.699 5.049 4.350 0.000 0.000 0.289 87 T C -0.595 174.116 174.700 0.019 0.000 1.000 87 T CA -0.792 61.315 62.100 0.012 0.000 0.958 87 T CB 1.039 69.912 68.868 0.008 0.000 0.944 87 T HN 0.340 nan 8.240 nan 0.000 0.442 88 L N 4.177 125.415 121.223 0.025 0.000 2.313 88 L HA 0.590 4.931 4.340 0.000 0.000 0.283 88 L C -0.265 176.626 176.870 0.036 0.000 1.013 88 L CA -1.178 53.682 54.840 0.034 0.000 0.816 88 L CB 1.578 43.658 42.059 0.035 0.000 1.236 88 L HN 0.607 nan 8.230 nan 0.000 0.419 89 I N 2.443 123.040 120.570 0.046 0.000 2.353 89 I HA 0.183 4.353 4.170 0.000 0.000 0.293 89 I C 0.583 176.727 176.117 0.045 0.000 0.992 89 I CA -0.402 60.922 61.300 0.042 0.000 1.268 89 I CB 1.471 39.498 38.000 0.044 0.000 1.387 89 I HN 0.642 nan 8.210 nan 0.000 0.478 90 E N 5.451 125.673 120.200 0.035 0.000 2.414 90 E HA -0.077 4.273 4.350 0.000 0.000 0.263 90 E C -0.094 176.527 176.600 0.035 0.000 1.000 90 E CA -0.302 56.118 56.400 0.034 0.000 0.914 90 E CB 0.580 30.295 29.700 0.025 0.000 0.948 90 E HN 0.413 nan 8.360 nan 0.000 0.444 91 N N 4.090 122.812 118.700 0.037 0.000 2.819 91 N HA -0.020 4.720 4.740 0.000 0.000 0.284 91 N C 0.109 175.632 175.510 0.022 0.000 1.196 91 N CA 0.255 53.325 53.050 0.032 0.000 1.114 91 N CB 0.224 38.733 38.487 0.036 0.000 1.437 91 N HN 0.408 nan 8.380 nan 0.000 0.518 92 K N 1.476 121.888 120.400 0.020 0.000 2.228 92 K HA 0.030 4.350 4.320 0.000 0.000 0.202 92 K C 1.386 177.992 176.600 0.011 0.000 1.051 92 K CA 0.979 57.274 56.287 0.014 0.000 0.960 92 K CB 0.182 32.691 32.500 0.014 0.000 0.743 92 K HN 0.374 nan 8.250 nan 0.000 0.458 93 M N 0.926 120.533 119.600 0.011 0.000 2.492 93 M HA -0.006 4.474 4.480 0.000 0.000 0.262 93 M C -0.140 176.162 176.300 0.003 0.000 1.090 93 M CA 0.886 56.190 55.300 0.007 0.000 1.110 93 M CB -0.149 32.455 32.600 0.006 0.000 1.407 93 M HN -0.092 nan 8.290 nan 0.000 0.470 94 K N -1.039 119.365 120.400 0.005 0.000 3.020 94 K HA -0.132 4.188 4.320 0.000 0.000 0.266 94 K C -0.679 175.918 176.600 -0.004 0.000 1.067 94 K CA 0.182 56.471 56.287 0.003 0.000 0.780 94 K CB -2.736 29.765 32.500 0.001 0.000 1.220 94 K HN 0.171 nan 8.250 nan 0.000 0.483 95 V N 2.779 122.689 119.914 -0.007 0.000 2.452 95 V HA -0.084 4.036 4.120 0.000 0.000 0.286 95 V C 1.333 177.410 176.094 -0.029 0.000 0.995 95 V CA 1.077 63.365 62.300 -0.020 0.000 1.116 95 V CB 0.278 32.086 31.823 -0.025 0.000 0.954 95 V HN 0.392 nan 8.190 nan 0.000 0.473 96 D N 3.399 123.780 120.400 -0.032 0.000 2.388 96 D HA 0.124 4.764 4.640 0.000 0.000 0.221 96 D C 0.342 176.610 176.300 -0.054 0.000 1.133 96 D CA -0.249 53.728 54.000 -0.039 0.000 0.831 96 D CB 0.860 41.641 40.800 -0.031 0.000 0.962 96 D HN 0.446 nan 8.370 nan 0.000 0.502 97 E N 0.798 120.962 120.200 -0.061 0.000 2.299 97 E HA 0.428 4.778 4.350 0.000 0.000 0.260 97 E C 0.239 176.782 176.600 -0.096 0.000 0.944 97 E CA -0.857 55.504 56.400 -0.064 0.000 0.815 97 E CB 2.165 31.840 29.700 -0.042 0.000 1.252 97 E HN 0.221 nan 8.360 nan 0.000 0.418 98 M N -0.843 118.717 119.600 -0.066 0.000 2.409 98 M HA 0.595 5.075 4.480 0.000 0.000 0.329 98 M C -0.746 175.513 176.300 -0.069 0.000 1.180 98 M CA -0.818 54.439 55.300 -0.072 0.000 1.053 98 M CB 1.235 33.865 32.600 0.050 0.000 1.586 98 M HN -0.023 nan 8.290 nan 0.000 0.461 99 V N 1.742 121.573 119.914 -0.139 0.000 2.495 99 V HA 0.586 4.706 4.120 0.000 0.000 0.298 99 V C -0.430 175.725 176.094 0.102 0.000 1.031 99 V CA -0.428 61.843 62.300 -0.050 0.000 0.871 99 V CB 1.804 33.548 31.823 -0.132 0.000 0.988 99 V HN 1.025 nan 8.190 nan 0.000 0.432 100 T N 3.732 118.369 114.554 0.138 0.000 2.881 100 T HA 0.512 4.862 4.350 0.000 0.000 0.291 100 T C -0.575 174.219 174.700 0.155 0.000 0.990 100 T CA -0.429 61.781 62.100 0.183 0.000 0.976 100 T CB 1.671 70.661 68.868 0.203 0.000 0.970 100 T HN 0.330 nan 8.240 nan 0.000 0.438 101 V N 5.193 125.202 119.914 0.158 0.000 2.313 101 V HA 0.448 4.568 4.120 0.000 0.000 0.278 101 V C 0.534 176.696 176.094 0.114 0.000 1.017 101 V CA -0.944 61.427 62.300 0.119 0.000 0.823 101 V CB 0.483 32.368 31.823 0.104 0.000 1.010 101 V HN 0.808 nan 8.190 nan 0.000 0.443 102 R N 2.406 122.967 120.500 0.102 0.000 2.607 102 R HA 0.544 4.884 4.340 0.000 0.000 0.261 102 R C -0.509 175.829 176.300 0.063 0.000 1.051 102 R CA -0.675 55.481 56.100 0.093 0.000 1.110 102 R CB 0.618 30.993 30.300 0.125 0.000 1.158 102 R HN 0.511 nan 8.270 nan 0.000 0.543 103 D N 0.357 120.785 120.400 0.048 0.000 2.686 103 D HA -0.168 4.472 4.640 0.000 0.000 0.235 103 D C -0.376 175.935 176.300 0.018 0.000 1.160 103 D CA 1.019 55.033 54.000 0.023 0.000 0.645 103 D CB -1.097 39.711 40.800 0.012 0.000 1.039 103 D HN 0.497 nan 8.370 nan 0.000 0.423 104 I N 0.702 121.289 120.570 0.028 0.000 2.471 104 I HA -0.028 4.142 4.170 0.000 0.000 0.286 104 I C 1.231 177.356 176.117 0.015 0.000 1.079 104 I CA 0.192 61.507 61.300 0.024 0.000 1.398 104 I CB 0.695 38.715 38.000 0.034 0.000 1.403 104 I HN -0.195 nan 8.210 nan 0.000 0.530 105 T N 8.026 122.583 114.554 0.006 0.000 2.817 105 T HA 0.226 4.576 4.350 0.000 0.000 0.295 105 T C -0.250 174.452 174.700 0.004 0.000 0.958 105 T CA 0.119 62.219 62.100 0.000 0.000 1.157 105 T CB 0.061 68.925 68.868 -0.007 0.000 0.898 105 T HN 0.313 nan 8.240 nan 0.000 0.536 106 L N 5.034 126.261 121.223 0.006 0.000 2.349 106 L HA 0.596 4.936 4.340 0.000 0.000 0.278 106 L C -0.127 176.743 176.870 0.001 0.000 0.996 106 L CA -0.516 54.330 54.840 0.009 0.000 0.825 106 L CB 1.579 43.650 42.059 0.019 0.000 1.243 106 L HN 0.698 nan 8.230 nan 0.000 0.412 107 T N 0.612 115.162 114.554 -0.007 0.000 2.833 107 T HA 0.589 4.939 4.350 0.000 0.000 0.297 107 T C -0.422 174.268 174.700 -0.017 0.000 1.015 107 T CA -0.516 61.574 62.100 -0.016 0.000 0.963 107 T CB 1.567 70.417 68.868 -0.030 0.000 0.955 107 T HN 0.491 nan 8.240 nan 0.000 0.449 108 S N 1.960 117.652 115.700 -0.013 0.000 2.874 108 S HA 0.900 5.370 4.470 0.000 0.000 0.318 108 S C -0.916 173.690 174.600 0.010 0.000 1.109 108 S CA -0.565 57.634 58.200 -0.003 0.000 0.878 108 S CB 1.695 64.892 63.200 -0.005 0.000 1.307 108 S HN 0.865 nan 8.310 nan 0.000 0.592 109 T N 0.850 115.428 114.554 0.040 0.000 3.032 109 T HA 0.282 4.632 4.350 0.000 0.000 0.312 109 T C -0.845 173.922 174.700 0.113 0.000 1.078 109 T CA -0.421 61.728 62.100 0.081 0.000 1.028 109 T CB 0.860 69.806 68.868 0.129 0.000 1.091 109 T HN 0.783 nan 8.240 nan 0.000 0.457 110 c N 3.520 122.224 118.600 0.175 0.000 2.601 110 c HA 0.099 4.669 4.570 0.000 0.000 0.405 110 c C 2.074 176.353 174.090 0.314 0.000 1.441 110 c CA 0.210 56.700 56.329 0.268 0.000 1.555 110 c CB -1.140 41.552 42.510 0.303 0.000 2.450 110 c HN 1.118 nan 8.230 nan 0.000 0.614 111 E N 2.419 122.776 120.200 0.262 0.000 2.204 111 E HA -0.172 4.178 4.350 0.000 0.000 0.194 111 E C 1.193 177.874 176.600 0.135 0.000 0.989 111 E CA 1.441 57.951 56.400 0.183 0.000 0.824 111 E CB 0.022 29.728 29.700 0.010 0.000 0.756 111 E HN 0.972 nan 8.360 nan 0.000 0.477 112 H N -1.192 117.980 119.070 0.169 0.000 2.428 112 H HA 0.111 4.667 4.556 0.000 0.000 0.296 112 H C 1.222 176.608 175.328 0.095 0.000 1.062 112 H CA 1.522 57.633 56.048 0.105 0.000 1.350 112 H CB 0.470 30.283 29.762 0.085 0.000 1.403 112 H HN -0.016 nan 8.280 nan 0.000 0.533 113 S N -0.964 114.905 115.700 0.282 0.000 2.893 113 S HA 0.129 4.599 4.470 0.000 0.000 0.258 113 S C -0.528 174.274 174.600 0.337 0.000 1.034 113 S CA -0.368 57.961 58.200 0.215 0.000 1.167 113 S CB 0.640 63.957 63.200 0.194 0.000 1.137 113 S HN 0.272 nan 8.310 nan 0.000 0.650 114 F N 1.141 121.180 119.950 0.148 0.000 3.093 114 F HA -0.178 4.349 4.527 -0.000 0.000 0.287 114 F C 0.037 175.949 175.800 0.186 0.000 0.882 114 F CA -0.098 58.022 58.000 0.200 0.000 1.063 114 F CB -2.289 36.850 39.000 0.233 0.000 1.097 114 F HN 0.043 nan 8.300 nan 0.000 0.604 115 V N -0.680 119.421 119.914 0.312 0.000 2.732 115 V HA 0.443 4.563 4.120 0.000 0.000 0.310 115 V C 0.942 177.137 176.094 0.167 0.000 1.053 115 V CA -0.963 61.467 62.300 0.215 0.000 0.957 115 V CB 1.886 33.842 31.823 0.222 0.000 1.018 115 V HN 0.191 nan 8.190 nan 0.000 0.452 116 T N 4.613 119.233 114.554 0.111 0.000 2.933 116 T HA 0.286 4.636 4.350 0.000 0.000 0.306 116 T C -0.161 174.645 174.700 0.175 0.000 1.045 116 T CA 0.696 62.842 62.100 0.077 0.000 1.143 116 T CB -0.136 68.695 68.868 -0.061 0.000 1.003 116 T HN 0.395 nan 8.240 nan 0.000 0.540 117 I N 2.528 123.140 120.570 0.069 0.000 2.447 117 I HA 0.267 4.437 4.170 0.000 0.000 0.287 117 I C -0.469 175.663 176.117 0.025 0.000 1.023 117 I CA -0.827 60.450 61.300 -0.039 0.000 1.083 117 I CB 1.932 39.784 38.000 -0.246 0.000 1.245 117 I HN 0.517 nan 8.210 nan 0.000 0.434 118 D N 5.171 125.624 120.400 0.090 0.000 2.329 118 D HA 0.612 5.252 4.640 0.000 0.000 0.232 118 D C -0.153 176.166 176.300 0.031 0.000 1.088 118 D CA 0.046 54.101 54.000 0.091 0.000 0.835 118 D CB 1.453 42.377 40.800 0.205 0.000 1.078 118 D HN 0.671 nan 8.370 nan 0.000 0.495 119 G N 2.118 110.927 108.800 0.015 0.000 2.658 119 G HA2 0.627 4.587 3.960 0.000 0.000 0.292 119 G HA3 0.627 4.587 3.960 0.000 0.000 0.292 119 G C -1.165 173.743 174.900 0.013 0.000 1.320 119 G CA -0.760 44.346 45.100 0.011 0.000 0.933 119 G HN 0.293 nan 8.290 nan 0.000 0.476 120 K N -0.566 119.843 120.400 0.015 0.000 2.443 120 K HA 0.724 5.044 4.320 0.000 0.000 0.252 120 K C -0.504 176.110 176.600 0.024 0.000 0.933 120 K CA -0.256 56.039 56.287 0.014 0.000 0.792 120 K CB 2.055 34.557 32.500 0.004 0.000 1.185 120 K HN 0.804 nan 8.250 nan 0.000 0.425 121 A N 1.789 124.629 122.820 0.033 0.000 2.340 121 A HA 0.781 5.101 4.320 0.000 0.000 0.331 121 A C -0.923 176.698 177.584 0.063 0.000 1.140 121 A CA -0.553 51.514 52.037 0.050 0.000 0.801 121 A CB 1.249 20.283 19.000 0.056 0.000 1.234 121 A HN 0.554 nan 8.150 nan 0.000 0.469 122 T N 1.585 116.195 114.554 0.094 0.000 2.906 122 T HA 0.507 4.857 4.350 0.000 0.000 0.302 122 T C -0.899 173.939 174.700 0.230 0.000 1.002 122 T CA -0.236 61.946 62.100 0.137 0.000 0.988 122 T CB 0.964 69.872 68.868 0.066 0.000 0.972 122 T HN 0.468 nan 8.240 nan 0.000 0.447 123 V N 2.689 122.706 119.914 0.172 0.000 2.459 123 V HA 0.912 5.032 4.120 0.000 0.000 0.295 123 V C -0.090 176.079 176.094 0.125 0.000 1.029 123 V CA -0.711 61.648 62.300 0.099 0.000 0.874 123 V CB 1.579 33.431 31.823 0.048 0.000 0.985 123 V HN 1.051 nan 8.190 nan 0.000 0.438 124 A N 4.718 127.509 122.820 -0.049 0.000 2.449 124 A HA 1.007 5.327 4.320 0.000 0.000 0.302 124 A C -1.401 176.177 177.584 -0.009 0.000 1.048 124 A CA -0.546 51.484 52.037 -0.012 0.000 0.708 124 A CB 1.858 20.803 19.000 -0.092 0.000 1.274 124 A HN 1.425 nan 8.150 nan 0.000 0.410 125 Y N -0.782 119.556 120.300 0.063 0.000 2.656 125 Y HA 0.743 5.293 4.550 -0.000 0.000 0.334 125 Y C -1.784 174.259 175.900 0.239 0.000 1.179 125 Y CA -1.745 56.471 58.100 0.194 0.000 1.050 125 Y CB 0.718 39.226 38.460 0.080 0.000 1.308 125 Y HN 0.520 nan 8.280 nan 0.000 0.456 126 I N 3.725 124.369 120.570 0.123 0.000 2.328 126 I HA 0.418 4.588 4.170 0.000 0.000 0.287 126 I C -2.545 173.540 176.117 -0.053 0.000 1.012 126 I CA -2.146 59.101 61.300 -0.088 0.000 1.195 126 I CB 1.741 39.719 38.000 -0.038 0.000 1.350 126 I HN 0.375 nan 8.210 nan 0.000 0.464 127 P HA 0.098 nan 4.420 nan 0.000 0.267 127 P C -0.022 177.313 177.300 0.059 0.000 1.205 127 P CA -0.076 63.047 63.100 0.039 0.000 0.765 127 P CB 1.224 32.904 31.700 -0.033 0.000 0.828 128 K N 2.342 122.807 120.400 0.108 0.000 2.218 128 K HA 0.039 4.359 4.320 0.000 0.000 0.222 128 K C 0.468 177.101 176.600 0.056 0.000 1.030 128 K CA 0.556 56.882 56.287 0.065 0.000 0.946 128 K CB 0.056 32.597 32.500 0.068 0.000 1.000 128 K HN 0.260 nan 8.250 nan 0.000 0.461 129 D N 0.317 120.754 120.400 0.063 0.000 2.379 129 D HA 0.060 4.700 4.640 0.000 0.000 0.208 129 D C -0.292 176.044 176.300 0.060 0.000 1.065 129 D CA 0.217 54.247 54.000 0.050 0.000 0.848 129 D CB 1.012 41.836 40.800 0.039 0.000 0.949 129 D HN 0.201 nan 8.370 nan 0.000 0.509 130 S N -0.635 115.118 115.700 0.089 0.000 2.546 130 S HA 0.596 5.066 4.470 0.000 0.000 0.274 130 S C -0.787 173.913 174.600 0.166 0.000 1.121 130 S CA -0.815 57.445 58.200 0.099 0.000 0.887 130 S CB 2.575 65.820 63.200 0.075 0.000 1.094 130 S HN -0.191 nan 8.310 nan 0.000 0.474 131 V N 3.102 123.106 119.914 0.150 0.000 2.350 131 V HA 0.444 4.564 4.120 0.000 0.000 0.285 131 V C 0.035 176.223 176.094 0.156 0.000 1.014 131 V CA -0.676 61.752 62.300 0.214 0.000 0.831 131 V CB 1.082 32.989 31.823 0.140 0.000 1.000 131 V HN 0.964 nan 8.190 nan 0.000 0.433 132 I N 3.543 124.203 120.570 0.150 0.000 2.638 132 I HA 0.517 4.687 4.170 0.000 0.000 0.286 132 I C 1.183 177.340 176.117 0.066 0.000 1.088 132 I CA 0.213 61.538 61.300 0.041 0.000 1.397 132 I CB 1.017 38.962 38.000 -0.092 0.000 1.414 132 I HN 0.723 nan 8.210 nan 0.000 0.566 133 G N 6.350 115.170 108.800 0.033 0.000 2.398 133 G HA2 0.177 4.137 3.960 0.000 0.000 0.246 133 G HA3 0.177 4.137 3.960 0.000 0.000 0.246 133 G C 0.799 175.716 174.900 0.029 0.000 1.289 133 G CA -0.452 44.668 45.100 0.032 0.000 0.869 133 G HN 0.806 nan 8.290 nan 0.000 0.543 134 L N 2.286 123.537 121.223 0.046 0.000 2.021 134 L HA -0.239 4.101 4.340 0.000 0.000 0.215 134 L C 3.236 180.119 176.870 0.021 0.000 1.074 134 L CA 2.063 56.931 54.840 0.048 0.000 0.760 134 L CB -0.536 41.554 42.059 0.052 0.000 0.889 134 L HN 0.723 nan 8.230 nan 0.000 0.433 135 S N -0.696 115.006 115.700 0.005 0.000 2.419 135 S HA -0.144 4.326 4.470 0.000 0.000 0.233 135 S C 1.906 176.486 174.600 -0.034 0.000 1.016 135 S CA 0.669 58.861 58.200 -0.012 0.000 0.974 135 S CB -0.235 62.955 63.200 -0.017 0.000 0.786 135 S HN 0.301 nan 8.310 nan 0.000 0.492 136 K N 1.533 121.908 120.400 -0.043 0.000 2.209 136 K HA 0.150 4.470 4.320 0.000 0.000 0.204 136 K C 1.998 178.550 176.600 -0.080 0.000 1.048 136 K CA 0.944 57.182 56.287 -0.080 0.000 0.940 136 K CB -0.724 31.732 32.500 -0.073 0.000 0.729 136 K HN 0.522 nan 8.250 nan 0.000 0.451 137 I N 1.552 122.095 120.570 -0.044 0.000 2.202 137 I HA -0.262 3.908 4.170 0.000 0.000 0.242 137 I C 1.971 178.082 176.117 -0.010 0.000 1.091 137 I CA 1.016 62.299 61.300 -0.028 0.000 1.368 137 I CB -0.392 37.605 38.000 -0.005 0.000 1.058 137 I HN 0.237 nan 8.210 nan 0.000 0.410 138 N N 1.159 119.853 118.700 -0.009 0.000 2.084 138 N HA -0.175 4.565 4.740 0.000 0.000 0.190 138 N C 1.926 177.422 175.510 -0.024 0.000 1.030 138 N CA 1.254 54.301 53.050 -0.005 0.000 0.849 138 N CB -0.222 38.261 38.487 -0.007 0.000 1.012 138 N HN 0.415 nan 8.380 nan 0.000 0.423 139 R N 0.657 121.121 120.500 -0.061 0.000 2.115 139 R HA 0.042 4.382 4.340 0.000 0.000 0.230 139 R C 2.184 178.400 176.300 -0.140 0.000 1.111 139 R CA 0.673 56.709 56.100 -0.106 0.000 0.976 139 R CB -0.189 30.022 30.300 -0.150 0.000 0.870 139 R HN 0.268 nan 8.270 nan 0.000 0.445 140 I N 0.073 120.567 120.570 -0.127 0.000 2.286 140 I HA -0.208 3.962 4.170 0.000 0.000 0.245 140 I C 2.167 178.370 176.117 0.143 0.000 1.104 140 I CA 0.857 62.111 61.300 -0.077 0.000 1.397 140 I CB -0.052 37.950 38.000 0.003 0.000 1.072 140 I HN -0.065 nan 8.210 nan 0.000 0.417 141 V N 0.339 120.323 119.914 0.116 0.000 2.295 141 V HA -0.278 3.842 4.120 0.000 0.000 0.246 141 V C 2.436 178.599 176.094 0.114 0.000 1.049 141 V CA 1.654 64.042 62.300 0.146 0.000 1.024 141 V CB -0.630 31.242 31.823 0.083 0.000 0.648 141 V HN 0.450 nan 8.190 nan 0.000 0.447 142 Q N -1.244 118.583 119.800 0.045 0.000 2.224 142 Q HA -0.145 4.195 4.340 0.000 0.000 0.203 142 Q C 2.070 178.052 176.000 -0.030 0.000 0.970 142 Q CA 1.464 57.271 55.803 0.006 0.000 0.865 142 Q CB -0.344 28.385 28.738 -0.015 0.000 0.922 142 Q HN 0.705 nan 8.270 nan 0.000 0.445 143 F N 0.342 120.165 119.950 -0.211 0.000 2.084 143 F HA -0.194 4.333 4.527 0.000 0.000 0.296 143 F C 1.643 177.230 175.800 -0.355 0.000 1.111 143 F CA 1.209 58.986 58.000 -0.371 0.000 1.224 143 F CB -0.314 38.301 39.000 -0.642 0.000 0.991 143 F HN -0.079 nan 8.300 nan 0.000 0.471 144 F N 0.423 120.319 119.950 -0.090 0.000 2.407 144 F HA 0.090 4.617 4.527 -0.000 0.000 0.299 144 F C 2.445 178.168 175.800 -0.129 0.000 1.097 144 F CA 0.796 58.714 58.000 -0.138 0.000 1.422 144 F CB -1.306 37.731 39.000 0.061 0.000 1.067 144 F HN 0.097 nan 8.300 nan 0.000 0.539 145 A N -1.009 121.840 122.820 0.049 0.000 1.970 145 A HA -0.066 4.254 4.320 0.000 0.000 0.216 145 A C 1.455 179.022 177.584 -0.028 0.000 1.170 145 A CA 0.612 52.662 52.037 0.022 0.000 0.645 145 A CB -0.379 18.634 19.000 0.022 0.000 0.816 145 A HN 0.102 nan 8.150 nan 0.000 0.447 146 Q N 0.950 120.690 119.800 -0.099 0.000 3.223 146 Q HA 0.203 4.543 4.340 0.000 0.000 0.299 146 Q C -0.242 175.724 176.000 -0.058 0.000 1.385 146 Q CA 0.371 56.125 55.803 -0.083 0.000 0.942 146 Q CB -0.908 27.756 28.738 -0.124 0.000 1.748 146 Q HN 0.843 nan 8.270 nan 0.000 0.523 147 R N -2.150 118.355 120.500 0.008 0.000 2.728 147 R HA 0.499 4.839 4.340 0.000 0.000 0.274 147 R C -3.140 173.073 176.300 -0.145 0.000 1.032 147 R CA -1.916 54.135 56.100 -0.082 0.000 0.866 147 R CB 0.220 30.406 30.300 -0.190 0.000 1.263 147 R HN -0.179 nan 8.270 nan 0.000 0.475 148 P HA 0.044 nan 4.420 nan 0.000 0.263 148 P C -0.933 176.306 177.300 -0.101 0.000 1.247 148 P CA 0.165 63.072 63.100 -0.322 0.000 0.876 148 P CB 0.559 31.980 31.700 -0.466 0.000 0.928 149 Q N 1.589 121.387 119.800 -0.005 0.000 2.204 149 Q HA 0.530 4.870 4.340 0.000 0.000 0.254 149 Q C -0.504 175.565 176.000 0.114 0.000 0.981 149 Q CA -0.852 54.977 55.803 0.044 0.000 0.897 149 Q CB 2.189 30.957 28.738 0.049 0.000 1.273 149 Q HN 0.082 nan 8.270 nan 0.000 0.464 150 V N 1.895 121.879 119.914 0.117 0.000 2.443 150 V HA 0.114 4.234 4.120 0.000 0.000 0.293 150 V C 1.180 177.353 176.094 0.132 0.000 1.021 150 V CA -0.387 62.012 62.300 0.166 0.000 0.848 150 V CB 1.523 33.431 31.823 0.141 0.000 0.998 150 V HN 0.797 nan 8.190 nan 0.000 0.424 151 Q N 2.396 122.302 119.800 0.176 0.000 2.152 151 Q HA -0.257 4.083 4.340 0.000 0.000 0.206 151 Q C 1.491 177.542 176.000 0.085 0.000 0.985 151 Q CA 2.354 58.243 55.803 0.143 0.000 0.863 151 Q CB 0.325 29.199 28.738 0.227 0.000 0.904 151 Q HN 0.871 nan 8.270 nan 0.000 0.422 152 E N -0.387 119.854 120.200 0.069 0.000 2.152 152 E HA -0.125 4.225 4.350 0.000 0.000 0.192 152 E C 1.778 178.392 176.600 0.023 0.000 0.983 152 E CA 0.725 57.149 56.400 0.039 0.000 0.818 152 E CB -0.052 29.666 29.700 0.031 0.000 0.758 152 E HN 0.200 nan 8.360 nan 0.000 0.467 153 R N 0.214 120.731 120.500 0.028 0.000 2.062 153 R HA -0.049 4.291 4.340 0.000 0.000 0.226 153 R C 2.150 178.437 176.300 -0.022 0.000 1.125 153 R CA 0.679 56.781 56.100 0.003 0.000 0.966 153 R CB -0.278 30.032 30.300 0.017 0.000 0.861 153 R HN 0.204 nan 8.270 nan 0.000 0.433 154 L N 1.224 122.451 121.223 0.006 0.000 2.013 154 L HA -0.170 4.170 4.340 0.000 0.000 0.212 154 L C 1.918 178.773 176.870 -0.026 0.000 1.073 154 L CA 2.175 57.016 54.840 0.002 0.000 0.753 154 L CB -0.966 41.123 42.059 0.051 0.000 0.890 154 L HN 0.161 nan 8.230 nan 0.000 0.432 155 T N -0.740 113.813 114.554 -0.002 0.000 2.720 155 T HA -0.202 4.148 4.350 0.000 0.000 0.268 155 T C 1.847 176.521 174.700 -0.044 0.000 1.037 155 T CA 1.563 63.660 62.100 -0.005 0.000 1.144 155 T CB -0.203 68.675 68.868 0.018 0.000 0.864 155 T HN 0.407 nan 8.240 nan 0.000 0.444 156 Q N 0.763 120.528 119.800 -0.059 0.000 2.137 156 Q HA 0.013 4.354 4.340 0.000 0.000 0.198 156 Q C 2.493 178.405 176.000 -0.146 0.000 0.960 156 Q CA 1.054 56.809 55.803 -0.080 0.000 0.847 156 Q CB -0.232 28.471 28.738 -0.059 0.000 0.915 156 Q HN 0.656 nan 8.270 nan 0.000 0.448 157 Q N 0.069 119.729 119.800 -0.233 0.000 2.124 157 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 157 Q C 2.117 177.781 176.000 -0.560 0.000 0.977 157 Q CA 1.050 56.561 55.803 -0.486 0.000 0.850 157 Q CB -0.073 28.229 28.738 -0.726 0.000 0.901 157 Q HN 0.373 nan 8.270 nan 0.000 0.429 158 I N 0.036 120.416 120.570 -0.318 0.000 2.233 158 I HA -0.252 3.918 4.170 0.000 0.000 0.243 158 I C 2.252 178.334 176.117 -0.058 0.000 1.093 158 I CA 0.507 61.751 61.300 -0.094 0.000 1.380 158 I CB -0.215 37.800 38.000 0.023 0.000 1.067 158 I HN 0.190 nan 8.210 nan 0.000 0.413 159 L N 0.990 122.166 121.223 -0.079 0.000 1.970 159 L HA -0.239 4.101 4.340 0.000 0.000 0.212 159 L C 2.416 179.255 176.870 -0.051 0.000 1.071 159 L CA 2.012 56.811 54.840 -0.068 0.000 0.751 159 L CB -0.446 41.570 42.059 -0.071 0.000 0.889 159 L HN 0.076 nan 8.230 nan 0.000 0.432 160 I N 0.229 120.762 120.570 -0.060 0.000 2.208 160 I HA -0.288 3.882 4.170 0.000 0.000 0.245 160 I C 2.756 178.871 176.117 -0.003 0.000 1.097 160 I CA 1.565 62.842 61.300 -0.038 0.000 1.363 160 I CB -2.091 35.877 38.000 -0.054 0.000 1.051 160 I HN 0.425 nan 8.210 nan 0.000 0.413 161 A N 0.861 123.689 122.820 0.013 0.000 1.883 161 A HA -0.179 4.141 4.320 0.000 0.000 0.217 161 A C 2.417 180.070 177.584 0.114 0.000 1.186 161 A CA 1.533 53.653 52.037 0.139 0.000 0.624 161 A CB -0.879 18.312 19.000 0.319 0.000 0.822 161 A HN 0.424 nan 8.150 nan 0.000 0.444 162 L N -1.234 120.019 121.223 0.050 0.000 2.179 162 L HA -0.154 4.186 4.340 0.000 0.000 0.208 162 L C 2.813 179.665 176.870 -0.031 0.000 1.096 162 L CA 1.007 55.837 54.840 -0.016 0.000 0.779 162 L CB -0.385 41.629 42.059 -0.075 0.000 0.922 162 L HN 0.477 nan 8.230 nan 0.000 0.443 163 Q N -0.782 119.012 119.800 -0.009 0.000 2.119 163 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 163 Q C 2.126 178.134 176.000 0.014 0.000 0.972 163 Q CA 1.871 57.676 55.803 0.004 0.000 0.847 163 Q CB -0.005 28.736 28.738 0.005 0.000 0.903 163 Q HN 0.464 nan 8.270 nan 0.000 0.433 164 T N 1.157 115.722 114.554 0.019 0.000 2.732 164 T HA -0.060 4.290 4.350 0.000 0.000 0.261 164 T C 1.847 176.563 174.700 0.027 0.000 1.040 164 T CA 0.781 62.895 62.100 0.022 0.000 1.145 164 T CB -0.173 68.712 68.868 0.027 0.000 0.866 164 T HN 0.167 nan 8.240 nan 0.000 0.427 165 L N 0.364 121.609 121.223 0.037 0.000 2.131 165 L HA 0.025 4.365 4.340 0.000 0.000 0.210 165 L C 2.193 179.073 176.870 0.016 0.000 1.092 165 L CA 1.022 55.883 54.840 0.036 0.000 0.759 165 L CB -0.427 41.665 42.059 0.055 0.000 0.903 165 L HN 0.240 nan 8.230 nan 0.000 0.435 166 L N -0.875 120.348 121.223 0.000 0.000 2.477 166 L HA 0.174 4.514 4.340 0.000 0.000 0.220 166 L C 1.466 178.365 176.870 0.048 0.000 1.106 166 L CA 0.488 55.336 54.840 0.014 0.000 0.851 166 L CB -0.263 41.780 42.059 -0.027 0.000 0.994 166 L HN 0.412 nan 8.230 nan 0.000 0.462 167 G N 0.971 109.793 108.800 0.037 0.000 2.198 167 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 167 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 167 G C 0.124 175.053 174.900 0.048 0.000 1.025 167 G CA 0.534 45.656 45.100 0.038 0.000 0.769 167 G HN 0.348 nan 8.290 nan 0.000 0.507 168 T N -1.461 113.129 114.554 0.060 0.000 2.903 168 T HA 0.576 4.926 4.350 0.000 0.000 0.299 168 T C 0.613 175.354 174.700 0.069 0.000 1.093 168 T CA -0.712 61.432 62.100 0.073 0.000 1.002 168 T CB 1.766 70.706 68.868 0.120 0.000 1.127 168 T HN -0.055 nan 8.240 nan 0.000 0.488 169 N N 0.892 119.632 118.700 0.067 0.000 2.392 169 N HA 0.022 4.762 4.740 0.000 0.000 0.177 169 N C 0.002 175.579 175.510 0.112 0.000 1.066 169 N CA 0.144 53.233 53.050 0.064 0.000 0.895 169 N CB 0.030 38.544 38.487 0.045 0.000 0.988 169 N HN 0.443 nan 8.380 nan 0.000 0.457 170 N N 1.373 120.162 118.700 0.148 0.000 2.892 170 N HA 0.050 4.790 4.740 0.000 0.000 0.300 170 N C -0.768 174.995 175.510 0.421 0.000 1.211 170 N CA 0.280 53.492 53.050 0.269 0.000 1.158 170 N CB 0.283 38.856 38.487 0.143 0.000 1.455 170 N HN -0.096 nan 8.380 nan 0.000 0.524 171 V N -0.124 119.952 119.914 0.269 0.000 2.841 171 V HA 0.796 4.916 4.120 0.000 0.000 0.310 171 V C -0.533 175.320 176.094 -0.402 0.000 1.090 171 V CA -1.155 61.133 62.300 -0.019 0.000 0.930 171 V CB 2.126 33.933 31.823 -0.026 0.000 1.014 171 V HN 0.395 nan 8.190 nan 0.000 0.425 172 A N 3.284 125.580 122.820 -0.873 0.000 2.359 172 A HA 0.902 5.222 4.320 0.000 0.000 0.303 172 A C -1.342 175.777 177.584 -0.775 0.000 1.066 172 A CA -0.538 50.791 52.037 -1.179 0.000 0.730 172 A CB 1.844 19.337 19.000 -2.511 0.000 1.211 172 A HN 0.727 nan 8.150 nan 0.000 0.439 173 V N 1.455 121.143 119.914 -0.376 0.000 2.531 173 V HA 0.737 4.857 4.120 0.000 0.000 0.301 173 V C 0.013 176.179 176.094 0.121 0.000 1.034 173 V CA -0.403 61.855 62.300 -0.069 0.000 0.865 173 V CB 1.874 33.667 31.823 -0.051 0.000 0.995 173 V HN 0.896 nan 8.190 nan 0.000 0.424 174 S N 5.215 121.067 115.700 0.253 0.000 2.594 174 S HA 0.738 5.208 4.470 0.000 0.000 0.296 174 S C -0.975 173.687 174.600 0.103 0.000 1.124 174 S CA -0.433 57.887 58.200 0.200 0.000 1.011 174 S CB 0.815 64.133 63.200 0.197 0.000 1.016 174 S HN 0.559 nan 8.310 nan 0.000 0.485 175 I N 3.520 124.132 120.570 0.071 0.000 2.406 175 I HA 0.361 4.531 4.170 0.000 0.000 0.290 175 I C -0.736 175.406 176.117 0.041 0.000 0.999 175 I CA -0.614 60.718 61.300 0.053 0.000 1.124 175 I CB 1.927 39.961 38.000 0.057 0.000 1.289 175 I HN 0.547 nan 8.210 nan 0.000 0.441 176 D N 5.548 125.965 120.400 0.028 0.000 2.349 176 D HA 0.692 5.332 4.640 0.000 0.000 0.232 176 D C -0.815 175.503 176.300 0.030 0.000 1.071 176 D CA -0.005 54.008 54.000 0.022 0.000 0.832 176 D CB 1.284 42.086 40.800 0.003 0.000 1.086 176 D HN 0.651 nan 8.370 nan 0.000 0.504 177 A N 2.484 125.333 122.820 0.049 0.000 2.539 177 A HA 0.665 4.985 4.320 0.000 0.000 0.296 177 A C -1.401 176.225 177.584 0.069 0.000 1.073 177 A CA -0.663 51.400 52.037 0.044 0.000 0.700 177 A CB 1.751 20.760 19.000 0.016 0.000 1.296 177 A HN 0.371 nan 8.150 nan 0.000 0.405 178 V N 3.060 122.981 119.914 0.012 0.000 2.357 178 V HA 0.331 4.451 4.120 0.000 0.000 0.284 178 V C -0.506 175.538 176.094 -0.084 0.000 1.018 178 V CA -0.417 61.854 62.300 -0.048 0.000 0.841 178 V CB 1.099 32.829 31.823 -0.156 0.000 0.991 178 V HN 0.869 nan 8.190 nan 0.000 0.437 179 H N 4.993 123.984 119.070 -0.131 0.000 2.552 179 H HA 0.207 4.763 4.556 -0.000 0.000 0.311 179 H C -0.257 174.984 175.328 -0.146 0.000 1.071 179 H CA -0.125 55.894 56.048 -0.050 0.000 1.307 179 H CB 1.446 31.201 29.762 -0.013 0.000 1.416 179 H HN 0.650 nan 8.280 nan 0.000 0.464 180 Y N 1.018 121.384 120.300 0.109 0.000 2.578 180 Y HA -0.127 4.423 4.550 -0.000 0.000 0.297 180 Y C 2.426 178.382 175.900 0.092 0.000 1.176 180 Y CA 0.342 58.491 58.100 0.082 0.000 1.315 180 Y CB -0.066 38.425 38.460 0.053 0.000 1.031 180 Y HN 0.649 nan 8.280 nan 0.000 0.524 181 c N -3.688 115.033 118.600 0.202 0.000 2.539 181 c HA 0.171 4.741 4.570 0.000 0.000 0.268 181 c C 1.899 176.037 174.090 0.079 0.000 1.395 181 c CA -0.116 56.304 56.329 0.152 0.000 1.757 181 c CB -1.259 41.354 42.510 0.172 0.000 1.851 181 c HN 0.257 nan 8.230 nan 0.000 0.545 182 V N 0.588 120.532 119.914 0.049 0.000 3.048 182 V HA 0.064 4.184 4.120 0.000 0.000 0.241 182 V C 2.651 178.727 176.094 -0.029 0.000 1.129 182 V CA 1.341 63.636 62.300 -0.009 0.000 1.128 182 V CB -0.349 31.449 31.823 -0.041 0.000 0.849 182 V HN 0.505 nan 8.190 nan 0.000 0.475 183 K N 1.253 121.612 120.400 -0.069 0.000 2.044 183 K HA 0.093 4.413 4.320 0.000 0.000 0.204 183 K C 1.690 178.291 176.600 0.003 0.000 1.045 183 K CA 1.314 57.543 56.287 -0.097 0.000 0.951 183 K CB -0.094 32.219 32.500 -0.312 0.000 0.738 183 K HN 0.370 nan 8.250 nan 0.000 0.443 184 A N 1.211 124.083 122.820 0.086 0.000 2.415 184 A HA 0.191 4.511 4.320 0.000 0.000 0.248 184 A C 0.286 177.929 177.584 0.099 0.000 1.299 184 A CA -0.325 51.795 52.037 0.138 0.000 0.899 184 A CB -0.008 19.148 19.000 0.260 0.000 0.997 184 A HN 0.274 nan 8.150 nan 0.000 0.506 185 R N -2.925 117.617 120.500 0.071 0.000 2.774 185 R HA 0.439 4.779 4.340 0.000 0.000 0.279 185 R C 0.639 176.961 176.300 0.037 0.000 1.022 185 R CA 0.236 56.370 56.100 0.057 0.000 0.855 185 R CB 0.028 30.373 30.300 0.074 0.000 1.279 185 R HN 1.035 nan 8.270 nan 0.000 0.485 186 G N 2.187 111.005 108.800 0.030 0.000 2.601 186 G HA2 -0.391 3.569 3.960 0.000 0.000 0.306 186 G HA3 -0.391 3.569 3.960 0.000 0.000 0.306 186 G C 0.604 175.509 174.900 0.008 0.000 1.172 186 G CA 0.629 45.739 45.100 0.017 0.000 0.966 186 G HN 0.610 nan 8.290 nan 0.000 0.542 187 I N 2.866 123.436 120.570 -0.001 0.000 2.830 187 I HA 0.153 4.323 4.170 0.000 0.000 0.263 187 I C 1.529 177.644 176.117 -0.004 0.000 1.230 187 I CA 1.456 62.752 61.300 -0.007 0.000 1.480 187 I CB -0.497 37.492 38.000 -0.017 0.000 1.095 187 I HN 0.529 nan 8.210 nan 0.000 0.455 188 R N 1.385 121.885 120.500 0.001 0.000 3.205 188 R HA -0.209 4.131 4.340 0.000 0.000 0.249 188 R C -0.362 175.933 176.300 -0.007 0.000 0.937 188 R CA 0.686 56.789 56.100 0.004 0.000 0.641 188 R CB -2.406 27.902 30.300 0.013 0.000 1.114 188 R HN 0.405 nan 8.270 nan 0.000 0.451 189 D N 0.298 120.685 120.400 -0.021 0.000 2.411 189 D HA 0.305 4.945 4.640 0.000 0.000 0.225 189 D C 1.024 177.300 176.300 -0.040 0.000 1.156 189 D CA 0.387 54.370 54.000 -0.029 0.000 0.874 189 D CB 0.976 41.755 40.800 -0.035 0.000 1.034 189 D HN 0.411 nan 8.370 nan 0.000 0.502 190 A N 2.751 125.556 122.820 -0.026 0.000 2.119 190 A HA -0.086 4.234 4.320 0.000 0.000 0.217 190 A C 1.793 179.359 177.584 -0.031 0.000 1.153 190 A CA 1.528 53.550 52.037 -0.026 0.000 0.692 190 A CB -0.084 18.914 19.000 -0.003 0.000 0.799 190 A HN 0.589 nan 8.150 nan 0.000 0.458 191 T N -2.999 111.538 114.554 -0.028 0.000 2.971 191 T HA 0.176 4.526 4.350 0.000 0.000 0.252 191 T C 1.020 175.703 174.700 -0.028 0.000 1.022 191 T CA 0.594 62.680 62.100 -0.023 0.000 0.980 191 T CB -0.628 68.231 68.868 -0.015 0.000 1.044 191 T HN 0.510 nan 8.240 nan 0.000 0.501 192 S N 1.354 117.032 115.700 -0.037 0.000 2.585 192 S HA 0.688 5.158 4.470 0.000 0.000 0.273 192 S C -0.079 174.500 174.600 -0.035 0.000 1.339 192 S CA -0.357 57.822 58.200 -0.035 0.000 1.028 192 S CB 0.888 64.064 63.200 -0.039 0.000 0.906 192 S HN 0.997 nan 8.310 nan 0.000 0.528 193 A N 1.728 124.536 122.820 -0.021 0.000 2.520 193 A HA 0.679 4.999 4.320 0.000 0.000 0.298 193 A C -0.399 177.186 177.584 0.003 0.000 1.051 193 A CA -0.862 51.174 52.037 -0.003 0.000 0.690 193 A CB 1.530 20.530 19.000 0.000 0.000 1.281 193 A HN 0.801 nan 8.150 nan 0.000 0.402 194 T N 2.219 116.792 114.554 0.031 0.000 2.771 194 T HA 0.593 4.943 4.350 0.000 0.000 0.281 194 T C -0.293 174.431 174.700 0.040 0.000 0.982 194 T CA -0.047 62.069 62.100 0.026 0.000 0.978 194 T CB 1.096 69.980 68.868 0.026 0.000 0.930 194 T HN 0.586 nan 8.240 nan 0.000 0.447 195 T N 3.360 117.926 114.554 0.019 0.000 2.770 195 T HA 0.565 4.915 4.350 0.000 0.000 0.283 195 T C 0.142 174.859 174.700 0.027 0.000 0.988 195 T CA -0.823 61.289 62.100 0.020 0.000 0.957 195 T CB 0.893 69.760 68.868 -0.002 0.000 0.930 195 T HN 0.686 nan 8.240 nan 0.000 0.443 196 T N -0.068 114.511 114.554 0.042 0.000 2.791 196 T HA 0.611 4.961 4.350 0.000 0.000 0.288 196 T C -0.132 174.603 174.700 0.059 0.000 0.999 196 T CA -0.861 61.266 62.100 0.045 0.000 0.952 196 T CB 1.346 70.243 68.868 0.050 0.000 0.938 196 T HN 0.506 nan 8.240 nan 0.000 0.444 197 T N 1.423 116.018 114.554 0.068 0.000 2.792 197 T HA 0.588 4.938 4.350 0.000 0.000 0.280 197 T C -0.641 174.105 174.700 0.077 0.000 0.990 197 T CA -0.516 61.649 62.100 0.108 0.000 0.960 197 T CB 1.089 70.063 68.868 0.177 0.000 0.939 197 T HN 0.538 nan 8.240 nan 0.000 0.439 198 S N 4.745 120.472 115.700 0.045 0.000 2.474 198 S HA 0.586 5.056 4.470 0.000 0.000 0.321 198 S C -0.568 173.995 174.600 -0.062 0.000 1.080 198 S CA -0.697 57.500 58.200 -0.004 0.000 1.106 198 S CB 0.365 63.550 63.200 -0.025 0.000 0.984 198 S HN 0.671 nan 8.310 nan 0.000 0.464 199 L N 3.065 124.273 121.223 -0.025 0.000 2.322 199 L HA 0.786 5.126 4.340 0.000 0.000 0.281 199 L C 0.619 177.499 176.870 0.016 0.000 1.014 199 L CA -0.634 54.186 54.840 -0.033 0.000 0.815 199 L CB 1.691 43.793 42.059 0.071 0.000 1.247 199 L HN 0.695 nan 8.230 nan 0.000 0.421 200 G N 0.529 109.351 108.800 0.036 0.000 2.533 200 G HA2 0.605 4.565 3.960 0.000 0.000 0.304 200 G HA3 0.605 4.565 3.960 0.000 0.000 0.304 200 G C 0.173 175.162 174.900 0.148 0.000 1.263 200 G CA -0.013 45.130 45.100 0.071 0.000 0.964 200 G HN 0.891 nan 8.290 nan 0.000 0.479 201 G N -0.131 108.723 108.800 0.090 0.000 2.651 201 G HA2 -0.323 3.637 3.960 0.000 0.000 0.315 201 G HA3 -0.323 3.637 3.960 0.000 0.000 0.315 201 G C 1.399 176.318 174.900 0.033 0.000 1.258 201 G CA 0.684 45.823 45.100 0.065 0.000 1.002 201 G HN 1.100 nan 8.290 nan 0.000 0.551 202 L N -0.060 121.138 121.223 -0.041 0.000 2.265 202 L HA 0.061 4.401 4.340 0.000 0.000 0.215 202 L C 2.775 179.535 176.870 -0.183 0.000 1.117 202 L CA 1.196 55.939 54.840 -0.161 0.000 0.782 202 L CB -0.408 41.483 42.059 -0.281 0.000 0.914 202 L HN 0.394 nan 8.230 nan 0.000 0.441 203 F N -0.187 119.745 119.950 -0.031 0.000 2.661 203 F HA -0.086 4.441 4.527 0.000 0.000 0.298 203 F C 2.384 178.182 175.800 -0.004 0.000 1.137 203 F CA 0.958 58.940 58.000 -0.030 0.000 1.454 203 F CB -0.137 38.797 39.000 -0.110 0.000 1.103 203 F HN -0.003 nan 8.300 nan 0.000 0.577 204 K N -0.158 120.329 120.400 0.146 0.000 2.324 204 K HA -0.016 4.304 4.320 0.000 0.000 0.222 204 K C 2.376 179.005 176.600 0.048 0.000 1.107 204 K CA 0.927 57.271 56.287 0.096 0.000 0.873 204 K CB -0.290 32.256 32.500 0.077 0.000 1.270 204 K HN 0.083 nan 8.250 nan 0.000 0.456 205 S N 0.645 116.359 115.700 0.025 0.000 2.354 205 S HA -0.111 4.359 4.470 0.000 0.000 0.219 205 S C 1.300 175.887 174.600 -0.021 0.000 1.035 205 S CA 1.100 59.301 58.200 0.002 0.000 1.037 205 S CB -0.708 62.490 63.200 -0.003 0.000 0.956 205 S HN 0.247 nan 8.310 nan 0.000 0.428 206 S N 0.754 116.427 115.700 -0.046 0.000 2.531 206 S HA 0.228 4.698 4.470 0.000 0.000 0.279 206 S C 0.792 175.330 174.600 -0.103 0.000 1.305 206 S CA -0.464 57.690 58.200 -0.077 0.000 1.058 206 S CB 1.002 64.142 63.200 -0.101 0.000 0.899 206 S HN 0.436 nan 8.310 nan 0.000 0.493 207 Q N 3.555 123.279 119.800 -0.128 0.000 2.297 207 Q HA -0.014 4.326 4.340 0.000 0.000 0.204 207 Q C 1.782 177.557 176.000 -0.376 0.000 0.962 207 Q CA 1.485 57.147 55.803 -0.235 0.000 0.879 207 Q CB -0.262 28.362 28.738 -0.190 0.000 0.947 207 Q HN 0.858 nan 8.270 nan 0.000 0.462 208 N N -0.950 117.616 118.700 -0.223 0.000 2.051 208 N HA -0.126 4.614 4.740 0.000 0.000 0.192 208 N C 1.297 176.727 175.510 -0.133 0.000 1.049 208 N CA 2.350 55.297 53.050 -0.173 0.000 0.845 208 N CB -0.452 37.970 38.487 -0.109 0.000 1.031 208 N HN 0.242 nan 8.380 nan 0.000 0.425 209 T N -1.246 113.218 114.554 -0.151 0.000 2.977 209 T HA -0.093 4.257 4.350 0.000 0.000 0.271 209 T C 1.872 176.578 174.700 0.012 0.000 1.105 209 T CA 0.932 62.922 62.100 -0.182 0.000 1.116 209 T CB -0.260 68.320 68.868 -0.481 0.000 0.878 209 T HN 0.278 nan 8.240 nan 0.000 0.509 210 R N 0.815 121.341 120.500 0.043 0.000 2.073 210 R HA -0.034 4.306 4.340 0.000 0.000 0.229 210 R C 2.039 178.577 176.300 0.397 0.000 1.120 210 R CA 1.254 57.497 56.100 0.237 0.000 0.967 210 R CB -0.257 30.127 30.300 0.140 0.000 0.862 210 R HN 0.636 nan 8.270 nan 0.000 0.436 211 H N -0.996 118.161 119.070 0.146 0.000 2.548 211 H HA 0.083 4.639 4.556 0.000 0.000 0.265 211 H C 1.230 176.637 175.328 0.133 0.000 0.969 211 H CA 0.216 56.336 56.048 0.119 0.000 1.155 211 H CB 0.492 30.296 29.762 0.071 0.000 1.394 211 H HN 0.389 nan 8.280 nan 0.000 0.570 212 E N 0.416 120.785 120.200 0.281 0.000 2.170 212 E HA -0.095 4.255 4.350 0.000 0.000 0.191 212 E C 1.213 178.009 176.600 0.327 0.000 0.981 212 E CA 0.470 57.016 56.400 0.243 0.000 0.830 212 E CB 0.193 30.004 29.700 0.185 0.000 0.775 212 E HN 0.349 nan 8.360 nan 0.000 0.470 213 F N 1.023 121.126 119.950 0.255 0.000 2.148 213 F HA 0.044 4.571 4.527 0.000 0.000 0.285 213 F C 1.843 177.704 175.800 0.102 0.000 1.092 213 F CA 0.733 58.854 58.000 0.202 0.000 1.218 213 F CB -0.307 38.822 39.000 0.215 0.000 1.059 213 F HN -0.161 nan 8.300 nan 0.000 0.490 214 L N 0.835 122.109 121.223 0.085 0.000 2.351 214 L HA -0.226 4.114 4.340 0.000 0.000 0.220 214 L C 2.662 179.448 176.870 -0.141 0.000 1.127 214 L CA 1.374 56.153 54.840 -0.103 0.000 0.786 214 L CB -0.624 41.488 42.059 0.088 0.000 0.914 214 L HN 0.261 nan 8.230 nan 0.000 0.443 215 R N 0.525 120.987 120.500 -0.063 0.000 2.090 215 R HA -0.005 4.335 4.340 0.000 0.000 0.219 215 R C 1.886 178.122 176.300 -0.106 0.000 1.100 215 R CA 1.079 57.147 56.100 -0.053 0.000 0.991 215 R CB -0.075 30.241 30.300 0.026 0.000 0.893 215 R HN 0.247 nan 8.270 nan 0.000 0.443 216 A N 1.566 124.329 122.820 -0.094 0.000 2.276 216 A HA 0.233 4.553 4.320 0.000 0.000 0.212 216 A C 0.238 177.575 177.584 -0.412 0.000 1.230 216 A CA -0.119 51.878 52.037 -0.067 0.000 0.844 216 A CB 0.005 19.077 19.000 0.121 0.000 0.860 216 A HN 0.097 nan 8.150 nan 0.000 0.486 217 V N 0.216 119.805 119.914 -0.541 0.000 2.617 217 V HA 0.492 4.612 4.120 0.000 0.000 0.298 217 V C 0.713 176.488 176.094 -0.531 0.000 1.048 217 V CA -0.849 61.098 62.300 -0.589 0.000 0.964 217 V CB 1.139 32.572 31.823 -0.651 0.000 1.004 217 V HN 0.602 nan 8.190 nan 0.000 0.466 218 R N 2.968 123.223 120.500 -0.408 0.000 2.723 218 R HA -0.113 4.227 4.340 0.000 0.000 0.307 218 R C -1.222 174.915 176.300 -0.271 0.000 0.973 218 R CA 0.133 56.080 56.100 -0.255 0.000 0.669 218 R CB -1.201 28.996 30.300 -0.172 0.000 1.790 218 R HN 0.901 nan 8.270 nan 0.000 0.449 219 H N 1.659 120.726 119.070 -0.005 0.000 2.572 219 H HA 0.394 4.950 4.556 -0.000 0.000 0.359 219 H C -0.297 175.067 175.328 0.060 0.000 1.134 219 H CA -0.392 55.672 56.048 0.026 0.000 1.187 219 H CB 1.532 31.299 29.762 0.007 0.000 1.597 219 H HN 0.280 nan 8.280 nan 0.000 0.524 220 H N 3.528 122.679 119.070 0.136 0.000 2.638 220 H HA 0.178 4.734 4.556 -0.000 0.000 0.317 220 H C -0.315 175.038 175.328 0.042 0.000 1.006 220 H CA -0.379 55.708 56.048 0.065 0.000 1.222 220 H CB 0.200 29.989 29.762 0.045 0.000 1.419 220 H HN 0.771 nan 8.280 nan 0.000 0.489 221 N N 0.000 118.685 118.700 -0.026 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.050 53.050 0.000 0.000 0.885 221 N CB 0.000 38.524 38.487 0.062 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667