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 2vx2_1_A DATA FIRST_RESID 45 DATA SEQUENCE PRPTSARQLD GIRNIVLSNP KKRNTLSLAM LKSLQSDILH DADSNDLKVI DATA SEQUENCE IISAEGPVFS SGHDLKELTE EQGRDYHAEV FQTCSKVMMH IRNHPVPVIA DATA SEQUENCE MVNGLATAAG CQLVASCDIA VASDKSSFAT PGVNVGLFCS TPGVALARAV DATA SEQUENCE PRKVALEMLF TGEPISAQEA LLHGLLSKVV PEAELQEETM RIARKIASLS DATA SEQUENCE RPVVSLGKAT FYKQLPQDLG TAYYLTSQAM VDNLALRDGQ EGITAFLQKR DATA SEQUENCE KPVWSH 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 45 P HA 0.000 nan 4.420 nan 0.000 0.216 45 P C 0.000 177.290 177.300 -0.017 0.000 1.155 45 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 45 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 46 R N 2.458 122.946 120.500 -0.021 0.000 2.621 46 R HA 0.545 4.885 4.340 -0.000 0.000 0.292 46 R C -1.693 174.592 176.300 -0.026 0.000 0.969 46 R CA -1.435 54.651 56.100 -0.023 0.000 0.887 46 R CB 2.276 32.559 30.300 -0.029 0.000 1.180 46 R HN 0.244 nan 8.270 nan 0.000 0.450 47 P HA -0.064 nan 4.420 nan 0.000 0.229 47 P C 0.034 177.309 177.300 -0.041 0.000 1.160 47 P CA 0.830 63.911 63.100 -0.031 0.000 0.777 47 P CB 0.291 31.975 31.700 -0.026 0.000 0.814 48 T N -2.073 112.458 114.554 -0.039 0.000 2.918 48 T HA 0.590 4.939 4.350 -0.000 0.000 0.286 48 T C -0.141 174.534 174.700 -0.041 0.000 1.026 48 T CA -0.658 61.416 62.100 -0.044 0.000 1.031 48 T CB 1.678 70.521 68.868 -0.042 0.000 1.046 48 T HN -0.002 nan 8.240 nan 0.000 0.479 49 S N 0.494 116.170 115.700 -0.040 0.000 2.500 49 S HA 0.836 5.306 4.470 -0.000 0.000 0.301 49 S C -0.583 173.996 174.600 -0.035 0.000 1.092 49 S CA -1.116 57.061 58.200 -0.038 0.000 1.030 49 S CB 1.544 64.725 63.200 -0.032 0.000 1.031 49 S HN 1.299 nan 8.310 nan 0.000 0.483 50 A N 2.647 125.443 122.820 -0.039 0.000 2.386 50 A HA 0.902 5.222 4.320 -0.000 0.000 0.311 50 A C -0.308 177.257 177.584 -0.031 0.000 1.068 50 A CA -1.119 50.898 52.037 -0.033 0.000 0.743 50 A CB 1.292 20.267 19.000 -0.041 0.000 1.258 50 A HN 1.023 nan 8.150 nan 0.000 0.429 51 R N 1.596 122.086 120.500 -0.017 0.000 2.651 51 R HA 0.698 5.038 4.340 -0.000 0.000 0.278 51 R C -1.363 174.937 176.300 0.000 0.000 1.010 51 R CA -0.684 55.409 56.100 -0.011 0.000 0.896 51 R CB 1.570 31.865 30.300 -0.009 0.000 1.211 51 R HN 0.683 nan 8.270 nan 0.000 0.456 52 Q N 2.559 122.363 119.800 0.007 0.000 2.340 52 Q HA 0.550 4.890 4.340 -0.000 0.000 0.268 52 Q C -1.929 174.078 176.000 0.012 0.000 1.031 52 Q CA -1.096 54.715 55.803 0.014 0.000 0.804 52 Q CB 1.913 30.667 28.738 0.028 0.000 1.286 52 Q HN 0.581 nan 8.270 nan 0.000 0.448 53 L N 4.364 125.593 121.223 0.010 0.000 2.614 53 L HA 0.363 4.703 4.340 -0.000 0.000 0.264 53 L C -1.537 175.339 176.870 0.009 0.000 0.940 53 L CA 0.119 54.964 54.840 0.010 0.000 0.903 53 L CB 1.800 43.864 42.059 0.009 0.000 1.306 53 L HN 0.828 nan 8.230 nan 0.000 0.410 54 D N 4.383 124.789 120.400 0.010 0.000 2.800 54 D HA -0.158 4.481 4.640 -0.000 0.000 0.232 54 D C 1.089 177.392 176.300 0.005 0.000 1.137 54 D CA 1.717 55.724 54.000 0.012 0.000 0.718 54 D CB -1.135 39.675 40.800 0.017 0.000 1.084 54 D HN 1.403 nan 8.370 nan 0.000 0.432 55 G N -0.824 107.974 108.800 -0.004 0.000 2.205 55 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.261 55 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.261 55 G C 0.386 175.280 174.900 -0.009 0.000 0.980 55 G CA 0.324 45.414 45.100 -0.016 0.000 0.632 55 G HN 0.547 nan 8.290 nan 0.000 0.533 56 I N 1.121 121.690 120.570 -0.001 0.000 2.312 56 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 56 I C 0.683 176.801 176.117 0.002 0.000 1.008 56 I CA -0.695 60.605 61.300 -0.001 0.000 1.226 56 I CB 1.425 39.426 38.000 0.003 0.000 1.371 56 I HN 0.065 nan 8.210 nan 0.000 0.468 57 R N 6.019 126.518 120.500 -0.002 0.000 2.207 57 R HA 0.308 4.648 4.340 -0.000 0.000 0.334 57 R C -0.693 175.604 176.300 -0.005 0.000 1.013 57 R CA -0.516 55.584 56.100 0.001 0.000 0.858 57 R CB 0.687 30.989 30.300 0.003 0.000 1.094 57 R HN 0.602 nan 8.270 nan 0.000 0.457 58 N N 5.711 124.410 118.700 -0.001 0.000 2.422 58 N HA 0.258 4.997 4.740 -0.000 0.000 0.266 58 N C -0.696 174.811 175.510 -0.005 0.000 1.007 58 N CA -0.210 52.840 53.050 0.000 0.000 0.941 58 N CB 1.510 39.999 38.487 0.004 0.000 1.115 58 N HN 0.494 nan 8.380 nan 0.000 0.492 59 I N 2.565 123.132 120.570 -0.005 0.000 2.355 59 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 59 I C -0.251 175.858 176.117 -0.015 0.000 0.999 59 I CA -0.873 60.419 61.300 -0.013 0.000 1.163 59 I CB 1.466 39.458 38.000 -0.014 0.000 1.316 59 I HN -0.037 nan 8.210 nan 0.000 0.454 60 V N 6.957 126.855 119.914 -0.027 0.000 2.384 60 V HA 0.281 4.401 4.120 -0.000 0.000 0.287 60 V C 0.064 176.115 176.094 -0.071 0.000 1.020 60 V CA -0.797 61.479 62.300 -0.040 0.000 0.850 60 V CB 1.603 33.410 31.823 -0.028 0.000 0.987 60 V HN 0.394 nan 8.190 nan 0.000 0.436 61 L N 4.503 125.653 121.223 -0.122 0.000 2.530 61 L HA 0.217 4.557 4.340 -0.000 0.000 0.273 61 L C 0.866 177.664 176.870 -0.121 0.000 1.141 61 L CA 0.939 55.684 54.840 -0.157 0.000 0.905 61 L CB 0.505 42.389 42.059 -0.293 0.000 1.202 61 L HN 0.722 nan 8.230 nan 0.000 0.473 62 S N 2.609 118.259 115.700 -0.085 0.000 2.422 62 S HA 0.262 4.731 4.470 -0.000 0.000 0.226 62 S C 0.280 174.848 174.600 -0.053 0.000 1.242 62 S CA -0.448 57.715 58.200 -0.061 0.000 1.231 62 S CB -0.337 62.836 63.200 -0.046 0.000 1.067 62 S HN 0.585 nan 8.310 nan 0.000 0.462 63 N N 2.296 120.960 118.700 -0.060 0.000 2.672 63 N HA 0.272 5.012 4.740 -0.000 0.000 0.295 63 N C -2.160 173.322 175.510 -0.046 0.000 1.924 63 N CA -1.850 51.173 53.050 -0.045 0.000 0.851 63 N CB 0.938 39.401 38.487 -0.040 0.000 1.281 63 N HN 0.087 nan 8.380 nan 0.000 0.494 64 P HA -0.088 nan 4.420 nan 0.000 0.226 64 P C 0.659 177.942 177.300 -0.028 0.000 1.153 64 P CA 0.866 63.942 63.100 -0.040 0.000 0.777 64 P CB 0.485 32.164 31.700 -0.034 0.000 0.794 65 K N 0.067 120.453 120.400 -0.023 0.000 2.366 65 K HA 0.007 4.327 4.320 -0.000 0.000 0.198 65 K C 1.231 177.822 176.600 -0.015 0.000 1.044 65 K CA 0.745 57.022 56.287 -0.017 0.000 0.973 65 K CB 0.120 32.612 32.500 -0.014 0.000 0.767 65 K HN 0.112 nan 8.250 nan 0.000 0.475 66 K N 0.631 121.020 120.400 -0.019 0.000 2.618 66 K HA 0.180 4.500 4.320 -0.000 0.000 0.207 66 K C -0.544 176.043 176.600 -0.021 0.000 1.058 66 K CA -0.142 56.136 56.287 -0.015 0.000 1.086 66 K CB 0.869 33.361 32.500 -0.012 0.000 0.827 66 K HN 0.059 nan 8.250 nan 0.000 0.481 67 R N 1.625 122.109 120.500 -0.027 0.000 3.484 67 R HA -0.202 4.138 4.340 -0.000 0.000 0.260 67 R C -0.623 175.643 176.300 -0.056 0.000 1.053 67 R CA 0.442 56.521 56.100 -0.035 0.000 0.703 67 R CB -1.852 28.435 30.300 -0.022 0.000 1.089 67 R HN 0.386 nan 8.270 nan 0.000 0.459 68 N N -1.236 117.423 118.700 -0.069 0.000 2.735 68 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 68 N C 0.044 175.505 175.510 -0.082 0.000 1.083 68 N CA 1.896 54.885 53.050 -0.102 0.000 0.703 68 N CB -0.936 37.442 38.487 -0.181 0.000 1.005 68 N HN 0.564 nan 8.380 nan 0.000 0.550 69 T N 0.126 114.655 114.554 -0.042 0.000 2.940 69 T HA 0.203 4.553 4.350 -0.000 0.000 0.309 69 T C 0.983 175.682 174.700 -0.003 0.000 1.056 69 T CA -0.171 61.920 62.100 -0.015 0.000 1.137 69 T CB 0.317 69.190 68.868 0.009 0.000 0.976 69 T HN 0.232 nan 8.240 nan 0.000 0.547 70 L N 5.699 126.935 121.223 0.022 0.000 2.423 70 L HA 0.241 4.581 4.340 -0.000 0.000 0.249 70 L C 1.148 178.111 176.870 0.154 0.000 1.276 70 L CA -0.685 54.196 54.840 0.068 0.000 1.199 70 L CB -0.383 41.696 42.059 0.032 0.000 1.407 70 L HN 0.728 nan 8.230 nan 0.000 0.410 71 S N -0.162 115.579 115.700 0.068 0.000 2.614 71 S HA 0.159 4.629 4.470 -0.000 0.000 0.265 71 S C 1.060 175.664 174.600 0.006 0.000 1.303 71 S CA -0.789 57.435 58.200 0.040 0.000 1.000 71 S CB 1.635 64.854 63.200 0.032 0.000 0.935 71 S HN 0.379 nan 8.310 nan 0.000 0.551 72 L N 1.507 122.704 121.223 -0.042 0.000 2.051 72 L HA -0.090 4.250 4.340 -0.000 0.000 0.214 72 L C 2.623 179.476 176.870 -0.029 0.000 1.076 72 L CA 2.550 57.340 54.840 -0.084 0.000 0.758 72 L CB -1.526 40.444 42.059 -0.149 0.000 0.890 72 L HN 0.957 nan 8.230 nan 0.000 0.433 73 A N -1.418 121.402 122.820 -0.000 0.000 1.898 73 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 73 A C 2.298 179.882 177.584 -0.001 0.000 1.181 73 A CA 1.944 53.983 52.037 0.004 0.000 0.620 73 A CB -0.637 18.370 19.000 0.012 0.000 0.819 73 A HN 0.520 nan 8.150 nan 0.000 0.442 74 M N -0.042 119.557 119.600 -0.001 0.000 2.080 74 M HA -0.075 4.405 4.480 -0.000 0.000 0.260 74 M C 1.831 178.132 176.300 0.001 0.000 1.068 74 M CA 1.653 56.949 55.300 -0.007 0.000 1.109 74 M CB -0.692 31.902 32.600 -0.009 0.000 1.342 74 M HN 0.338 nan 8.290 nan 0.000 0.405 75 L N -0.462 120.770 121.223 0.014 0.000 2.079 75 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 75 L C 2.328 179.211 176.870 0.021 0.000 1.081 75 L CA 1.476 56.332 54.840 0.026 0.000 0.752 75 L CB -0.692 41.386 42.059 0.032 0.000 0.896 75 L HN 0.319 nan 8.230 nan 0.000 0.433 76 K N -1.125 119.279 120.400 0.007 0.000 2.116 76 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 76 K C 2.402 179.005 176.600 0.006 0.000 1.052 76 K CA 1.202 57.494 56.287 0.009 0.000 0.952 76 K CB -0.112 32.388 32.500 0.000 0.000 0.729 76 K HN 0.104 nan 8.250 nan 0.000 0.446 77 S N 1.382 117.081 115.700 -0.001 0.000 2.368 77 S HA -0.126 4.343 4.470 -0.000 0.000 0.225 77 S C 1.942 176.537 174.600 -0.007 0.000 1.030 77 S CA 0.917 59.111 58.200 -0.009 0.000 0.999 77 S CB -0.157 63.033 63.200 -0.016 0.000 0.844 77 S HN 0.226 nan 8.310 nan 0.000 0.459 78 L N 2.039 123.261 121.223 -0.001 0.000 1.994 78 L HA -0.014 4.325 4.340 -0.000 0.000 0.208 78 L C 2.506 179.386 176.870 0.017 0.000 1.071 78 L CA 2.483 57.326 54.840 0.004 0.000 0.745 78 L CB -1.272 40.791 42.059 0.007 0.000 0.892 78 L HN 0.467 nan 8.230 nan 0.000 0.431 79 Q N -1.274 118.544 119.800 0.031 0.000 2.217 79 Q HA -0.254 4.086 4.340 -0.000 0.000 0.209 79 Q C 2.284 178.280 176.000 -0.007 0.000 0.988 79 Q CA 2.181 58.002 55.803 0.031 0.000 0.878 79 Q CB -0.164 28.608 28.738 0.056 0.000 0.909 79 Q HN 0.618 nan 8.270 nan 0.000 0.424 80 S N -0.334 115.367 115.700 0.003 0.000 2.377 80 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 80 S C 1.199 175.817 174.600 0.030 0.000 1.030 80 S CA 1.032 59.237 58.200 0.008 0.000 0.970 80 S CB -0.128 63.073 63.200 0.002 0.000 0.830 80 S HN 0.465 nan 8.310 nan 0.000 0.473 81 D N 1.436 121.842 120.400 0.011 0.000 2.144 81 D HA -0.036 4.604 4.640 -0.000 0.000 0.199 81 D C 1.795 178.128 176.300 0.055 0.000 0.984 81 D CA 0.890 54.899 54.000 0.014 0.000 0.834 81 D CB -0.298 40.495 40.800 -0.013 0.000 0.955 81 D HN 0.423 nan 8.370 nan 0.000 0.465 82 I N 0.372 120.967 120.570 0.042 0.000 2.202 82 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 82 I C 2.266 178.486 176.117 0.172 0.000 1.091 82 I CA 0.748 62.086 61.300 0.064 0.000 1.368 82 I CB -0.075 37.953 38.000 0.046 0.000 1.058 82 I HN -0.033 nan 8.210 nan 0.000 0.410 83 L N -0.412 120.848 121.223 0.060 0.000 2.395 83 L HA -0.094 4.246 4.340 -0.000 0.000 0.218 83 L C 1.413 178.301 176.870 0.029 0.000 1.130 83 L CA 0.156 54.990 54.840 -0.010 0.000 0.826 83 L CB -0.641 41.334 42.059 -0.140 0.000 0.941 83 L HN 0.351 nan 8.230 nan 0.000 0.451 84 H N 1.575 120.644 119.070 -0.002 0.000 2.975 84 H HA -0.077 4.479 4.556 -0.000 0.000 0.303 84 H C -0.168 175.164 175.328 0.007 0.000 1.023 84 H CA 0.480 56.525 56.048 -0.005 0.000 1.473 84 H CB 0.506 30.266 29.762 -0.003 0.000 1.498 84 H HN 0.197 nan 8.280 nan 0.000 0.549 85 D N 2.554 122.630 120.400 -0.541 0.000 2.811 85 D HA -0.221 4.419 4.640 -0.000 0.000 0.231 85 D C 1.124 177.343 176.300 -0.135 0.000 1.157 85 D CA 0.821 54.605 54.000 -0.359 0.000 0.716 85 D CB -0.783 39.785 40.800 -0.386 0.000 1.077 85 D HN 0.736 nan 8.370 nan 0.000 0.428 86 A N -0.124 122.636 122.820 -0.099 0.000 2.070 86 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 86 A C 1.610 179.143 177.584 -0.085 0.000 1.159 86 A CA 1.330 53.330 52.037 -0.062 0.000 0.656 86 A CB 0.158 19.040 19.000 -0.197 0.000 0.800 86 A HN 0.311 nan 8.150 nan 0.000 0.453 87 D N -0.485 119.861 120.400 -0.090 0.000 2.363 87 D HA 0.106 4.746 4.640 -0.000 0.000 0.214 87 D C 0.412 176.683 176.300 -0.049 0.000 1.093 87 D CA 0.231 54.190 54.000 -0.069 0.000 0.837 87 D CB 0.149 40.908 40.800 -0.067 0.000 0.948 87 D HN 0.287 nan 8.370 nan 0.000 0.507 88 S N 0.808 116.478 115.700 -0.051 0.000 2.549 88 S HA 0.052 4.522 4.470 -0.000 0.000 0.279 88 S C 1.276 175.857 174.600 -0.033 0.000 1.321 88 S CA -0.455 57.721 58.200 -0.041 0.000 1.054 88 S CB 0.762 63.934 63.200 -0.047 0.000 0.899 88 S HN -0.020 nan 8.310 nan 0.000 0.497 89 N N 3.161 121.842 118.700 -0.031 0.000 2.459 89 N HA -0.061 4.679 4.740 -0.000 0.000 0.181 89 N C 0.456 175.909 175.510 -0.095 0.000 1.046 89 N CA 0.663 53.683 53.050 -0.050 0.000 0.904 89 N CB -0.103 38.375 38.487 -0.015 0.000 0.964 89 N HN 0.656 nan 8.380 nan 0.000 0.444 90 D N 0.452 120.816 120.400 -0.060 0.000 2.317 90 D HA -0.044 4.596 4.640 -0.000 0.000 0.211 90 D C 0.616 176.884 176.300 -0.053 0.000 0.966 90 D CA 0.137 54.101 54.000 -0.060 0.000 0.876 90 D CB 0.125 40.911 40.800 -0.023 0.000 0.927 90 D HN 0.151 nan 8.370 nan 0.000 0.519 91 L N 1.412 122.614 121.223 -0.035 0.000 2.281 91 L HA 0.128 4.468 4.340 -0.000 0.000 0.285 91 L C 0.868 177.722 176.870 -0.027 0.000 1.074 91 L CA 0.212 55.046 54.840 -0.011 0.000 0.817 91 L CB 0.717 42.795 42.059 0.030 0.000 1.168 91 L HN -0.337 nan 8.230 nan 0.000 0.434 92 K N 4.180 124.562 120.400 -0.030 0.000 2.435 92 K HA 0.377 4.696 4.320 -0.000 0.000 0.199 92 K C -0.596 175.995 176.600 -0.016 0.000 1.153 92 K CA 0.233 56.498 56.287 -0.037 0.000 0.974 92 K CB 1.042 33.510 32.500 -0.053 0.000 0.997 92 K HN 0.402 nan 8.250 nan 0.000 0.547 93 V N 1.039 120.944 119.914 -0.014 0.000 3.177 93 V HA 0.422 4.542 4.120 -0.000 0.000 0.287 93 V C -1.941 174.130 176.094 -0.038 0.000 1.465 93 V CA -0.936 61.350 62.300 -0.024 0.000 1.020 93 V CB 2.269 34.081 31.823 -0.019 0.000 1.152 93 V HN 0.037 nan 8.190 nan 0.000 0.448 94 I N 5.588 126.118 120.570 -0.067 0.000 2.474 94 I HA 0.559 4.729 4.170 -0.000 0.000 0.294 94 I C -0.695 175.397 176.117 -0.041 0.000 1.005 94 I CA -0.594 60.662 61.300 -0.074 0.000 1.113 94 I CB 1.971 39.879 38.000 -0.153 0.000 1.289 94 I HN 0.423 nan 8.210 nan 0.000 0.436 95 I N 6.803 127.363 120.570 -0.016 0.000 2.362 95 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 95 I C -0.453 175.680 176.117 0.027 0.000 0.994 95 I CA -0.409 60.897 61.300 0.009 0.000 1.158 95 I CB 1.442 39.452 38.000 0.017 0.000 1.315 95 I HN 0.349 nan 8.210 nan 0.000 0.451 96 I N 6.377 126.983 120.570 0.061 0.000 2.312 96 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 96 I C 0.398 176.635 176.117 0.200 0.000 1.008 96 I CA 0.135 61.497 61.300 0.102 0.000 1.226 96 I CB 0.961 39.035 38.000 0.124 0.000 1.371 96 I HN 0.649 nan 8.210 nan 0.000 0.468 97 S N 4.817 120.607 115.700 0.150 0.000 2.823 97 S HA 0.974 5.444 4.470 -0.000 0.000 0.316 97 S C -0.533 174.083 174.600 0.027 0.000 1.116 97 S CA -0.865 57.460 58.200 0.208 0.000 0.911 97 S CB 2.229 65.504 63.200 0.125 0.000 1.276 97 S HN 0.691 nan 8.310 nan 0.000 0.565 98 A N -0.223 122.606 122.820 0.016 0.000 2.549 98 A HA 0.687 5.007 4.320 -0.000 0.000 0.297 98 A C -1.040 176.518 177.584 -0.044 0.000 1.061 98 A CA -0.678 51.280 52.037 -0.132 0.000 0.690 98 A CB 1.114 19.870 19.000 -0.407 0.000 1.287 98 A HN 0.788 nan 8.150 nan 0.000 0.402 99 E N 0.498 120.660 120.200 -0.063 0.000 2.316 99 E HA 0.448 4.798 4.350 -0.000 0.000 0.275 99 E C 0.732 177.314 176.600 -0.031 0.000 1.029 99 E CA 1.331 57.710 56.400 -0.035 0.000 0.871 99 E CB 0.777 30.453 29.700 -0.041 0.000 1.022 99 E HN 1.684 nan 8.360 nan 0.000 0.418 100 G N 4.582 113.375 108.800 -0.012 0.000 2.728 100 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.294 100 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.294 100 G C -2.012 172.888 174.900 0.001 0.000 1.342 100 G CA -0.367 44.727 45.100 -0.010 0.000 0.866 100 G HN 0.545 nan 8.290 nan 0.000 0.534 101 P HA 0.268 nan 4.420 nan 0.000 0.251 101 P C 0.332 177.633 177.300 0.002 0.000 1.223 101 P CA 0.494 63.594 63.100 0.000 0.000 0.796 101 P CB 0.448 32.143 31.700 -0.008 0.000 1.068 102 V N 0.919 120.836 119.914 0.004 0.000 2.459 102 V HA 0.202 4.322 4.120 -0.000 0.000 0.295 102 V C 1.067 177.183 176.094 0.037 0.000 1.029 102 V CA -0.572 61.737 62.300 0.015 0.000 0.874 102 V CB 1.597 33.415 31.823 -0.007 0.000 0.985 102 V HN -0.103 nan 8.190 nan 0.000 0.438 103 F N 3.115 123.032 119.950 -0.055 0.000 2.123 103 F HA 0.290 4.817 4.527 -0.000 0.000 0.289 103 F C 1.137 176.921 175.800 -0.027 0.000 1.099 103 F CA 1.392 59.369 58.000 -0.038 0.000 1.234 103 F CB 0.482 39.459 39.000 -0.038 0.000 1.034 103 F HN 0.541 nan 8.300 nan 0.000 0.479 104 S N -1.405 114.308 115.700 0.021 0.000 2.547 104 S HA 0.340 4.810 4.470 -0.000 0.000 0.270 104 S C 0.180 174.795 174.600 0.024 0.000 1.150 104 S CA -0.153 58.013 58.200 -0.057 0.000 0.850 104 S CB 1.133 64.281 63.200 -0.086 0.000 1.118 104 S HN 0.322 nan 8.310 nan 0.000 0.461 105 S N 1.915 117.609 115.700 -0.010 0.000 2.548 105 S HA 0.566 5.035 4.470 -0.000 0.000 0.215 105 S C 1.249 175.841 174.600 -0.013 0.000 0.976 105 S CA 0.580 58.778 58.200 -0.003 0.000 0.908 105 S CB -0.437 62.760 63.200 -0.005 0.000 0.781 105 S HN 2.064 nan 8.310 nan 0.000 0.519 106 G N 1.304 110.080 108.800 -0.040 0.000 2.512 106 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.210 106 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.210 106 G C -0.864 173.987 174.900 -0.081 0.000 1.295 106 G CA -0.630 44.398 45.100 -0.120 0.000 0.934 106 G HN 0.467 nan 8.290 nan 0.000 0.554 107 H N 0.845 119.937 119.070 0.038 0.000 2.771 107 H HA 0.356 4.912 4.556 -0.000 0.000 0.364 107 H C 0.233 175.565 175.328 0.007 0.000 1.133 107 H CA 0.440 56.494 56.048 0.010 0.000 1.423 107 H CB 0.825 30.590 29.762 0.004 0.000 1.425 107 H HN 0.527 nan 8.280 nan 0.000 0.606 108 D N 2.092 122.576 120.400 0.141 0.000 2.339 108 D HA -0.004 4.636 4.640 -0.000 0.000 0.256 108 D C 1.130 177.470 176.300 0.066 0.000 1.214 108 D CA -0.085 53.961 54.000 0.077 0.000 0.877 108 D CB 0.485 41.319 40.800 0.057 0.000 1.111 108 D HN 0.413 nan 8.370 nan 0.000 0.478 109 L N 3.639 124.898 121.223 0.060 0.000 2.275 109 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 109 L C 2.204 179.097 176.870 0.039 0.000 1.119 109 L CA 0.725 55.595 54.840 0.050 0.000 0.790 109 L CB -0.185 41.903 42.059 0.048 0.000 0.919 109 L HN 0.361 nan 8.230 nan 0.000 0.443 110 K N -0.012 120.412 120.400 0.039 0.000 2.280 110 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 110 K C 0.169 176.800 176.600 0.051 0.000 1.047 110 K CA 0.876 57.184 56.287 0.035 0.000 0.942 110 K CB 0.142 32.657 32.500 0.025 0.000 0.739 110 K HN 0.425 nan 8.250 nan 0.000 0.457 111 E N -1.948 118.299 120.200 0.079 0.000 0.000 111 E HA 0.215 4.564 4.350 -0.000 0.000 0.000 111 E C -0.663 nan 176.600 nan 0.000 0.000 111 E CA -0.488 56.016 56.400 0.173 0.000 0.000 111 E CB 0.975 30.795 29.700 0.200 0.000 0.000 111 E HN -0.084 nan 8.360 nan 0.000 0.000 112 L N -0.518 120.750 121.223 0.075 0.000 0.000 112 L HA 0.043 4.383 4.340 -0.000 0.000 0.000 112 L C 0.290 177.123 176.870 -0.061 0.000 0.000 112 L CA -0.051 54.715 54.840 -0.123 0.000 0.000 112 L CB 0.707 42.691 42.059 -0.124 0.000 0.000 112 L HN 0.663 nan 8.230 nan 0.000 0.000 113 T N -2.993 111.628 114.554 0.112 0.000 2.904 113 T HA 0.162 4.512 4.350 -0.000 0.000 0.290 113 T C 0.979 175.827 174.700 0.247 0.000 1.018 113 T CA -0.043 62.131 62.100 0.123 0.000 1.075 113 T CB 2.327 71.239 68.868 0.072 0.000 0.986 113 T HN 0.281 nan 8.240 nan 0.000 0.523 114 E N 1.081 121.388 120.200 0.179 0.000 2.097 114 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 114 E C 1.988 178.641 176.600 0.089 0.000 1.000 114 E CA 1.777 58.282 56.400 0.175 0.000 0.804 114 E CB -0.081 29.678 29.700 0.098 0.000 0.740 114 E HN 0.871 nan 8.360 nan 0.000 0.454 115 E N 0.129 120.361 120.200 0.053 0.000 2.267 115 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 115 E C 1.723 178.294 176.600 -0.048 0.000 0.998 115 E CA 0.859 57.258 56.400 -0.002 0.000 0.830 115 E CB -0.239 29.456 29.700 -0.007 0.000 0.751 115 E HN 0.386 nan 8.360 nan 0.000 0.491 116 Q N 0.923 120.702 119.800 -0.035 0.000 2.297 116 Q HA 0.089 4.429 4.340 -0.000 0.000 0.204 116 Q C 1.078 176.973 176.000 -0.175 0.000 0.962 116 Q CA 1.046 56.772 55.803 -0.129 0.000 0.879 116 Q CB -0.026 28.700 28.738 -0.020 0.000 0.947 116 Q HN 0.437 nan 8.270 nan 0.000 0.462 117 G N 0.676 109.321 108.800 -0.258 0.000 2.705 117 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.686 117 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.686 117 G C 0.106 174.660 174.900 -0.577 0.000 1.285 117 G CA -0.095 44.831 45.100 -0.290 0.000 0.800 117 G HN 0.229 nan 8.290 nan 0.000 0.611 118 R N 0.352 120.637 120.500 -0.358 0.000 2.115 118 R HA -0.040 4.300 4.340 -0.000 0.000 0.230 118 R C 1.987 178.247 176.300 -0.066 0.000 1.111 118 R CA 1.630 57.602 56.100 -0.214 0.000 0.976 118 R CB -0.171 30.118 30.300 -0.019 0.000 0.870 118 R HN 0.608 nan 8.270 nan 0.000 0.445 119 D N 0.011 120.384 120.400 -0.046 0.000 2.104 119 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 119 D C 1.561 177.875 176.300 0.023 0.000 0.994 119 D CA 1.250 55.253 54.000 0.005 0.000 0.830 119 D CB -0.294 40.513 40.800 0.012 0.000 0.959 119 D HN 0.189 nan 8.370 nan 0.000 0.452 120 Y N 0.800 121.041 120.300 -0.099 0.000 2.163 120 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 120 Y C 2.359 178.250 175.900 -0.016 0.000 1.136 120 Y CA 1.858 59.918 58.100 -0.067 0.000 1.147 120 Y CB -0.348 38.068 38.460 -0.074 0.000 0.987 120 Y HN 0.233 nan 8.280 nan 0.000 0.509 121 H N -1.425 117.671 119.070 0.044 0.000 2.319 121 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 121 H C 2.287 177.567 175.328 -0.079 0.000 1.092 121 H CA 0.600 56.614 56.048 -0.057 0.000 1.302 121 H CB -0.181 29.655 29.762 0.123 0.000 1.373 121 H HN 0.443 nan 8.280 nan 0.000 0.497 122 A N 0.999 123.915 122.820 0.160 0.000 1.972 122 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 122 A C 2.175 179.762 177.584 0.006 0.000 1.169 122 A CA 1.702 53.823 52.037 0.141 0.000 0.635 122 A CB -0.371 18.689 19.000 0.101 0.000 0.810 122 A HN 0.527 nan 8.150 nan 0.000 0.446 123 E N -0.302 119.825 120.200 -0.121 0.000 2.106 123 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 123 E C 1.838 178.263 176.600 -0.292 0.000 0.984 123 E CA 1.243 57.521 56.400 -0.203 0.000 0.806 123 E CB -0.084 29.445 29.700 -0.286 0.000 0.750 123 E HN 0.336 nan 8.360 nan 0.000 0.458 124 V N 0.472 120.097 119.914 -0.481 0.000 2.261 124 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 124 V C 1.983 177.774 176.094 -0.506 0.000 1.047 124 V CA 1.748 63.674 62.300 -0.624 0.000 1.015 124 V CB -0.558 30.697 31.823 -0.946 0.000 0.642 124 V HN 0.276 nan 8.190 nan 0.000 0.446 125 F N 0.350 120.186 119.950 -0.190 0.000 2.163 125 F HA -0.108 4.419 4.527 -0.000 0.000 0.297 125 F C 2.616 178.397 175.800 -0.031 0.000 1.094 125 F CA 1.156 59.104 58.000 -0.085 0.000 1.290 125 F CB -1.099 37.877 39.000 -0.041 0.000 1.017 125 F HN 0.129 nan 8.300 nan 0.000 0.483 126 Q N -0.323 119.557 119.800 0.133 0.000 2.152 126 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 126 Q C 2.043 178.060 176.000 0.029 0.000 0.985 126 Q CA 2.240 58.080 55.803 0.062 0.000 0.863 126 Q CB -0.609 28.147 28.738 0.030 0.000 0.904 126 Q HN 0.386 nan 8.270 nan 0.000 0.422 127 T N -0.196 114.356 114.554 -0.003 0.000 2.857 127 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 127 T C 1.924 176.653 174.700 0.049 0.000 1.048 127 T CA 0.915 63.018 62.100 0.006 0.000 1.139 127 T CB -0.492 68.353 68.868 -0.039 0.000 0.874 127 T HN 0.412 nan 8.240 nan 0.000 0.455 128 C N 1.588 120.934 119.300 0.078 0.000 2.429 128 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 128 C C 3.097 178.155 174.990 0.113 0.000 1.262 128 C CA 1.247 60.353 59.018 0.147 0.000 1.733 128 C CB -1.334 26.584 27.740 0.297 0.000 2.010 128 C HN 0.527 nan 8.230 nan 0.000 0.483 129 S N 0.177 115.935 115.700 0.096 0.000 2.355 129 S HA -0.156 4.314 4.470 -0.000 0.000 0.222 129 S C 1.834 176.428 174.600 -0.010 0.000 1.031 129 S CA 1.310 59.540 58.200 0.050 0.000 0.993 129 S CB -0.319 62.909 63.200 0.047 0.000 0.859 129 S HN 0.665 nan 8.310 nan 0.000 0.453 130 K N 0.752 121.131 120.400 -0.034 0.000 2.074 130 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 130 K C 2.037 178.580 176.600 -0.096 0.000 1.048 130 K CA 1.348 57.551 56.287 -0.140 0.000 0.926 130 K CB -0.485 31.972 32.500 -0.070 0.000 0.713 130 K HN 0.153 nan 8.250 nan 0.000 0.444 131 V N 1.177 121.138 119.914 0.078 0.000 2.287 131 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 131 V C 2.298 178.455 176.094 0.106 0.000 1.053 131 V CA 1.576 63.971 62.300 0.158 0.000 1.027 131 V CB -0.350 31.549 31.823 0.126 0.000 0.646 131 V HN 0.333 nan 8.190 nan 0.000 0.447 132 M N -1.246 118.385 119.600 0.052 0.000 2.080 132 M HA -0.157 4.323 4.480 -0.000 0.000 0.260 132 M C 2.070 178.363 176.300 -0.012 0.000 1.068 132 M CA 1.792 57.108 55.300 0.026 0.000 1.109 132 M CB -1.108 31.503 32.600 0.019 0.000 1.342 132 M HN 0.235 nan 8.290 nan 0.000 0.405 133 M N -1.386 118.176 119.600 -0.063 0.000 2.319 133 M HA -0.127 4.353 4.480 -0.000 0.000 0.265 133 M C 2.067 178.322 176.300 -0.075 0.000 1.068 133 M CA 1.345 56.578 55.300 -0.112 0.000 1.118 133 M CB -1.447 31.047 32.600 -0.178 0.000 1.395 133 M HN 0.278 nan 8.290 nan 0.000 0.435 134 H N -0.191 118.892 119.070 0.021 0.000 2.395 134 H HA 0.103 4.659 4.556 -0.000 0.000 0.299 134 H C 2.249 177.639 175.328 0.104 0.000 1.070 134 H CA 1.167 57.250 56.048 0.058 0.000 1.356 134 H CB -0.123 29.686 29.762 0.080 0.000 1.401 134 H HN 0.341 nan 8.280 nan 0.000 0.524 135 I N 0.364 121.044 120.570 0.183 0.000 2.179 135 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 135 I C 2.791 178.940 176.117 0.054 0.000 1.088 135 I CA 1.217 62.580 61.300 0.104 0.000 1.357 135 I CB -0.156 37.874 38.000 0.050 0.000 1.051 135 I HN 0.073 nan 8.210 nan 0.000 0.409 136 R N 1.149 121.617 120.500 -0.054 0.000 2.092 136 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 136 R C 1.603 177.804 176.300 -0.165 0.000 1.119 136 R CA 1.458 57.404 56.100 -0.257 0.000 0.970 136 R CB -0.037 30.024 30.300 -0.397 0.000 0.864 136 R HN 0.314 nan 8.270 nan 0.000 0.440 137 N N 0.107 118.788 118.700 -0.032 0.000 2.322 137 N HA -0.074 4.666 4.740 -0.000 0.000 0.194 137 N C -0.422 175.133 175.510 0.075 0.000 1.126 137 N CA 0.189 53.252 53.050 0.022 0.000 0.845 137 N CB -0.056 38.438 38.487 0.012 0.000 0.976 137 N HN 0.293 nan 8.380 nan 0.000 0.475 138 H N 1.632 120.726 119.070 0.041 0.000 2.771 138 H HA 0.052 4.608 4.556 -0.000 0.000 0.364 138 H C -1.325 174.029 175.328 0.042 0.000 1.133 138 H CA -0.687 55.388 56.048 0.045 0.000 1.423 138 H CB 1.554 31.339 29.762 0.039 0.000 1.425 138 H HN -0.047 nan 8.280 nan 0.000 0.606 139 P HA -0.057 nan 4.420 nan 0.000 0.231 139 P C 0.099 177.484 177.300 0.141 0.000 1.168 139 P CA 0.645 63.769 63.100 0.039 0.000 0.779 139 P CB 0.270 31.939 31.700 -0.053 0.000 0.844 140 V N -4.822 115.274 119.914 0.304 0.000 2.815 140 V HA 0.671 4.791 4.120 -0.000 0.000 0.314 140 V C -2.980 173.177 176.094 0.105 0.000 1.064 140 V CA -3.322 59.075 62.300 0.163 0.000 0.952 140 V CB 1.463 33.363 31.823 0.129 0.000 1.020 140 V HN -0.288 nan 8.190 nan 0.000 0.439 141 P HA 0.213 nan 4.420 nan 0.000 0.267 141 P C -0.757 176.526 177.300 -0.028 0.000 1.200 141 P CA 0.142 63.249 63.100 0.013 0.000 0.772 141 P CB 0.558 32.249 31.700 -0.015 0.000 0.855 142 V N 4.670 124.569 119.914 -0.025 0.000 2.409 142 V HA 0.395 4.514 4.120 -0.000 0.000 0.291 142 V C 0.273 176.356 176.094 -0.017 0.000 1.020 142 V CA -0.441 61.830 62.300 -0.048 0.000 0.848 142 V CB 1.331 33.114 31.823 -0.065 0.000 0.990 142 V HN 0.370 nan 8.190 nan 0.000 0.430 143 I N 3.693 124.254 120.570 -0.015 0.000 2.377 143 I HA 0.681 4.850 4.170 -0.000 0.000 0.293 143 I C 0.541 176.667 176.117 0.014 0.000 0.987 143 I CA -0.580 60.716 61.300 -0.006 0.000 1.185 143 I CB 1.848 39.843 38.000 -0.008 0.000 1.341 143 I HN 0.678 nan 8.210 nan 0.000 0.455 144 A N 7.681 130.506 122.820 0.007 0.000 2.320 144 A HA 0.593 4.913 4.320 -0.000 0.000 0.287 144 A C -0.310 177.271 177.584 -0.005 0.000 1.181 144 A CA -0.405 51.640 52.037 0.014 0.000 0.831 144 A CB 0.600 19.562 19.000 -0.062 0.000 1.102 144 A HN 0.826 nan 8.150 nan 0.000 0.513 145 M N 4.792 124.422 119.600 0.050 0.000 2.023 145 M HA 0.492 4.972 4.480 -0.000 0.000 0.325 145 M C -1.855 174.483 176.300 0.063 0.000 0.963 145 M CA -0.333 54.994 55.300 0.045 0.000 0.928 145 M CB 0.592 33.232 32.600 0.066 0.000 1.429 145 M HN 0.355 nan 8.290 nan 0.000 0.404 146 V N 4.469 124.358 119.914 -0.042 0.000 2.459 146 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 146 V C -0.377 175.718 176.094 0.002 0.000 1.029 146 V CA -0.669 61.559 62.300 -0.121 0.000 0.874 146 V CB 1.777 33.411 31.823 -0.316 0.000 0.985 146 V HN 0.838 nan 8.190 nan 0.000 0.438 147 N N 3.006 121.745 118.700 0.066 0.000 2.752 147 N HA 0.592 5.332 4.740 -0.000 0.000 0.260 147 N C -0.165 175.355 175.510 0.016 0.000 1.562 147 N CA 0.812 53.883 53.050 0.035 0.000 0.788 147 N CB 1.076 39.596 38.487 0.055 0.000 1.192 147 N HN 1.083 nan 8.380 nan 0.000 0.503 148 G N 0.320 109.087 108.800 -0.055 0.000 2.260 148 G HA2 0.042 4.002 3.960 -0.000 0.000 0.250 148 G HA3 0.042 4.002 3.960 -0.000 0.000 0.250 148 G C -1.895 172.903 174.900 -0.169 0.000 1.340 148 G CA -0.781 44.274 45.100 -0.075 0.000 1.056 148 G HN 0.346 nan 8.290 nan 0.000 0.471 149 L N 1.282 122.437 121.223 -0.113 0.000 2.312 149 L HA 0.840 5.180 4.340 -0.000 0.000 0.281 149 L C 0.532 177.359 176.870 -0.072 0.000 1.070 149 L CA 0.276 55.018 54.840 -0.163 0.000 0.805 149 L CB 1.125 43.130 42.059 -0.090 0.000 1.174 149 L HN 1.777 nan 8.230 nan 0.000 0.434 150 A N 2.850 125.584 122.820 -0.144 0.000 2.357 150 A HA 0.710 5.030 4.320 -0.000 0.000 0.295 150 A C -0.528 177.081 177.584 0.042 0.000 1.121 150 A CA -0.028 52.036 52.037 0.045 0.000 0.742 150 A CB 1.020 20.031 19.000 0.019 0.000 1.181 150 A HN 0.770 nan 8.150 nan 0.000 0.454 151 T N -0.073 114.517 114.554 0.059 0.000 2.893 151 T HA 0.792 5.142 4.350 -0.000 0.000 0.293 151 T C 0.620 175.328 174.700 0.015 0.000 1.027 151 T CA 0.744 62.860 62.100 0.026 0.000 0.988 151 T CB 1.311 70.180 68.868 0.002 0.000 1.043 151 T HN 2.610 nan 8.240 nan 0.000 0.461 152 A N 2.821 125.639 122.820 -0.002 0.000 5.308 152 A HA -0.137 4.182 4.320 -0.000 0.000 0.321 152 A C 2.065 179.628 177.584 -0.034 0.000 1.849 152 A CA 2.094 54.116 52.037 -0.026 0.000 0.713 152 A CB -2.151 16.834 19.000 -0.025 0.000 1.360 152 A HN 2.375 nan 8.150 nan 0.000 0.384 153 A N -1.027 121.727 122.820 -0.109 0.000 2.067 153 A HA 0.322 4.642 4.320 -0.000 0.000 0.219 153 A C 2.698 180.247 177.584 -0.058 0.000 1.158 153 A CA 2.014 53.949 52.037 -0.171 0.000 0.661 153 A CB -1.393 17.249 19.000 -0.596 0.000 0.801 153 A HN 2.309 nan 8.150 nan 0.000 0.452 154 G N -1.012 107.788 108.800 0.000 0.000 2.418 154 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 154 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 154 G C 1.709 176.726 174.900 0.194 0.000 1.158 154 G CA 1.201 46.386 45.100 0.142 0.000 0.771 154 G HN 0.523 nan 8.290 nan 0.000 0.545 155 C N -0.218 119.152 119.300 0.118 0.000 2.446 155 C HA -0.009 4.451 4.460 -0.000 0.000 0.277 155 C C 2.749 177.777 174.990 0.064 0.000 1.275 155 C CA 1.465 60.550 59.018 0.112 0.000 1.727 155 C CB -0.875 26.921 27.740 0.093 0.000 2.010 155 C HN 0.603 nan 8.230 nan 0.000 0.486 156 Q N -0.345 119.480 119.800 0.042 0.000 2.082 156 Q HA -0.292 4.048 4.340 -0.000 0.000 0.211 156 Q C 2.120 178.151 176.000 0.051 0.000 1.002 156 Q CA 2.306 58.129 55.803 0.033 0.000 0.868 156 Q CB -0.366 28.387 28.738 0.025 0.000 0.931 156 Q HN 0.657 nan 8.270 nan 0.000 0.414 157 L N -0.019 121.258 121.223 0.089 0.000 2.017 157 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 157 L C 2.221 179.153 176.870 0.104 0.000 1.073 157 L CA 1.499 56.411 54.840 0.121 0.000 0.745 157 L CB -0.805 41.376 42.059 0.203 0.000 0.894 157 L HN 0.111 nan 8.230 nan 0.000 0.432 158 V N 0.420 120.382 119.914 0.079 0.000 2.255 158 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 158 V C 2.777 178.852 176.094 -0.033 0.000 1.051 158 V CA 1.929 64.209 62.300 -0.034 0.000 1.018 158 V CB -1.568 30.187 31.823 -0.113 0.000 0.641 158 V HN 0.616 nan 8.190 nan 0.000 0.445 159 A N -0.756 122.046 122.820 -0.029 0.000 2.121 159 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 159 A C 2.372 179.956 177.584 -0.001 0.000 1.154 159 A CA 1.734 53.750 52.037 -0.036 0.000 0.679 159 A CB -0.499 18.478 19.000 -0.039 0.000 0.795 159 A HN 0.513 nan 8.150 nan 0.000 0.458 160 S N -0.966 114.743 115.700 0.015 0.000 2.453 160 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 160 S C 0.891 175.506 174.600 0.026 0.000 1.005 160 S CA 0.223 58.435 58.200 0.021 0.000 0.949 160 S CB -0.569 62.648 63.200 0.028 0.000 0.774 160 S HN 0.652 nan 8.310 nan 0.000 0.510 161 C N 2.898 122.213 119.300 0.025 0.000 2.700 161 C HA 0.103 4.563 4.460 -0.000 0.000 0.397 161 C C 1.819 176.834 174.990 0.041 0.000 1.301 161 C CA -0.795 58.238 59.018 0.026 0.000 2.219 161 C CB 0.054 27.803 27.740 0.014 0.000 2.699 161 C HN 0.522 nan 8.230 nan 0.000 0.669 162 D N 0.538 120.970 120.400 0.054 0.000 2.144 162 D HA 0.011 4.651 4.640 -0.000 0.000 0.200 162 D C 0.305 176.601 176.300 -0.008 0.000 0.978 162 D CA 1.581 55.619 54.000 0.063 0.000 0.833 162 D CB 0.198 41.033 40.800 0.058 0.000 0.961 162 D HN 0.510 nan 8.370 nan 0.000 0.470 163 I N -0.275 120.283 120.570 -0.020 0.000 2.686 163 I HA 0.462 4.632 4.170 -0.000 0.000 0.295 163 I C -0.939 175.154 176.117 -0.039 0.000 1.114 163 I CA -0.881 60.395 61.300 -0.040 0.000 1.038 163 I CB 2.540 40.514 38.000 -0.044 0.000 1.238 163 I HN -0.226 nan 8.210 nan 0.000 0.420 164 A N 5.292 128.080 122.820 -0.054 0.000 2.422 164 A HA 0.887 5.207 4.320 -0.000 0.000 0.302 164 A C -1.315 176.235 177.584 -0.057 0.000 1.041 164 A CA -0.541 51.458 52.037 -0.064 0.000 0.708 164 A CB 1.638 20.576 19.000 -0.102 0.000 1.257 164 A HN 0.385 nan 8.150 nan 0.000 0.414 165 V N 0.639 120.530 119.914 -0.039 0.000 2.656 165 V HA 0.886 5.006 4.120 -0.000 0.000 0.307 165 V C 0.181 176.274 176.094 -0.002 0.000 1.051 165 V CA -0.234 62.054 62.300 -0.019 0.000 0.893 165 V CB 1.549 33.366 31.823 -0.009 0.000 0.999 165 V HN 1.547 nan 8.190 nan 0.000 0.426 166 A N 2.465 125.300 122.820 0.025 0.000 2.455 166 A HA 0.819 5.139 4.320 -0.000 0.000 0.300 166 A C -0.044 177.569 177.584 0.048 0.000 1.040 166 A CA -0.376 51.700 52.037 0.065 0.000 0.697 166 A CB 1.727 20.855 19.000 0.212 0.000 1.265 166 A HN 1.177 nan 8.150 nan 0.000 0.407 167 S N 1.060 116.779 115.700 0.032 0.000 2.576 167 S HA 0.184 4.654 4.470 -0.000 0.000 0.272 167 S C 0.636 175.252 174.600 0.028 0.000 1.352 167 S CA 0.449 58.662 58.200 0.021 0.000 1.021 167 S CB 0.579 63.785 63.200 0.009 0.000 0.887 167 S HN 0.824 nan 8.310 nan 0.000 0.542 168 D N 0.793 121.206 120.400 0.022 0.000 2.309 168 D HA -0.200 4.440 4.640 -0.000 0.000 0.212 168 D C 1.402 177.711 176.300 0.015 0.000 0.968 168 D CA 1.336 55.351 54.000 0.025 0.000 0.882 168 D CB -0.300 40.509 40.800 0.016 0.000 0.918 168 D HN 0.850 nan 8.370 nan 0.000 0.503 169 K N 0.148 120.546 120.400 -0.003 0.000 2.400 169 K HA 0.110 4.430 4.320 -0.000 0.000 0.194 169 K C 0.511 177.074 176.600 -0.062 0.000 1.033 169 K CA -0.253 56.021 56.287 -0.023 0.000 1.021 169 K CB 0.125 32.612 32.500 -0.022 0.000 0.808 169 K HN -0.143 nan 8.250 nan 0.000 0.505 170 S N 1.386 117.038 115.700 -0.081 0.000 2.560 170 S HA 0.050 4.520 4.470 -0.000 0.000 0.276 170 S C 0.052 174.447 174.600 -0.342 0.000 1.350 170 S CA 0.160 58.220 58.200 -0.232 0.000 1.024 170 S CB 0.698 63.777 63.200 -0.201 0.000 0.864 170 S HN 0.626 nan 8.310 nan 0.000 0.536 171 S N 0.780 116.036 115.700 -0.740 0.000 2.565 171 S HA 0.794 5.264 4.470 -0.000 0.000 0.269 171 S C -1.619 172.370 174.600 -1.017 0.000 1.153 171 S CA -0.968 56.866 58.200 -0.610 0.000 0.835 171 S CB 0.777 63.847 63.200 -0.217 0.000 1.122 171 S HN 0.426 nan 8.310 nan 0.000 0.462 172 F N 0.260 120.195 119.950 -0.026 0.000 2.581 172 F HA 0.908 5.435 4.527 -0.000 0.000 0.311 172 F C 0.205 175.987 175.800 -0.031 0.000 1.113 172 F CA -0.319 57.661 58.000 -0.034 0.000 0.935 172 F CB 2.358 41.331 39.000 -0.045 0.000 1.232 172 F HN 1.119 nan 8.300 nan 0.000 0.445 173 A N 0.575 123.456 122.820 0.101 0.000 2.604 173 A HA 0.749 5.069 4.320 -0.000 0.000 0.295 173 A C -0.821 176.763 177.584 -0.001 0.000 1.067 173 A CA -0.698 51.358 52.037 0.032 0.000 0.683 173 A CB 1.521 20.523 19.000 0.002 0.000 1.281 173 A HN 0.867 nan 8.150 nan 0.000 0.407 174 T N -0.139 114.387 114.554 -0.047 0.000 3.401 174 T HA 0.534 4.884 4.350 -0.000 0.000 0.341 174 T C -2.318 172.305 174.700 -0.129 0.000 1.674 174 T CA -1.083 60.959 62.100 -0.096 0.000 1.600 174 T CB 0.848 69.632 68.868 -0.139 0.000 0.974 174 T HN 0.373 nan 8.240 nan 0.000 0.672 175 P HA 0.192 nan 4.420 nan 0.000 0.256 175 P C 1.730 178.996 177.300 -0.056 0.000 1.384 175 P CA -0.205 62.856 63.100 -0.064 0.000 0.879 175 P CB -0.217 31.465 31.700 -0.030 0.000 1.403 176 G N 1.919 110.675 108.800 -0.073 0.000 2.656 176 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.223 176 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.223 176 G C 1.554 176.456 174.900 0.004 0.000 1.130 176 G CA 1.752 46.836 45.100 -0.027 0.000 0.758 176 G HN 0.311 nan 8.290 nan 0.000 0.608 177 V N -0.504 119.393 119.914 -0.027 0.000 2.407 177 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 177 V C 2.366 178.493 176.094 0.054 0.000 1.055 177 V CA 2.018 64.350 62.300 0.053 0.000 1.049 177 V CB -0.741 31.123 31.823 0.070 0.000 0.662 177 V HN 0.238 nan 8.190 nan 0.000 0.455 178 N N 1.675 120.392 118.700 0.027 0.000 2.272 178 N HA -0.103 4.637 4.740 -0.000 0.000 0.185 178 N C 1.434 176.964 175.510 0.033 0.000 1.014 178 N CA 1.966 55.033 53.050 0.028 0.000 0.870 178 N CB -0.371 38.126 38.487 0.015 0.000 0.975 178 N HN 0.746 nan 8.380 nan 0.000 0.433 179 V N -3.932 116.005 119.914 0.038 0.000 3.043 179 V HA 0.575 4.695 4.120 -0.000 0.000 0.357 179 V C 1.085 177.211 176.094 0.054 0.000 1.372 179 V CA 0.048 62.373 62.300 0.043 0.000 1.214 179 V CB -0.069 31.779 31.823 0.042 0.000 1.224 179 V HN 0.208 nan 8.190 nan 0.000 0.507 180 G N 1.064 109.902 108.800 0.064 0.000 2.180 180 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.263 180 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.263 180 G C -0.229 174.725 174.900 0.090 0.000 0.989 180 G CA 0.757 45.903 45.100 0.076 0.000 0.692 180 G HN 0.950 nan 8.290 nan 0.000 0.526 181 L N 0.680 121.961 121.223 0.096 0.000 2.384 181 L HA 0.721 5.060 4.340 -0.000 0.000 0.261 181 L C 0.119 177.073 176.870 0.140 0.000 1.024 181 L CA -1.874 53.033 54.840 0.110 0.000 0.899 181 L CB 0.253 42.374 42.059 0.103 0.000 1.243 181 L HN 0.147 nan 8.230 nan 0.000 0.449 182 F N 3.887 123.845 119.950 0.013 0.000 2.607 182 F HA 0.016 4.543 4.527 -0.000 0.000 0.374 182 F C 1.160 176.953 175.800 -0.013 0.000 1.104 182 F CA 0.293 58.299 58.000 0.010 0.000 1.296 182 F CB 0.533 39.543 39.000 0.016 0.000 1.085 182 F HN 0.512 nan 8.300 nan 0.000 0.584 183 C N 5.939 125.116 119.300 -0.205 0.000 3.837 183 C HA -0.026 4.434 4.460 -0.000 0.000 0.585 183 C C 2.020 177.022 174.990 0.021 0.000 1.112 183 C CA 0.352 59.308 59.018 -0.104 0.000 1.153 183 C CB -2.630 25.002 27.740 -0.181 0.000 1.405 183 C HN 0.935 nan 8.230 nan 0.000 0.646 184 S N 1.445 117.247 115.700 0.171 0.000 2.382 184 S HA -0.148 4.321 4.470 -0.000 0.000 0.228 184 S C 2.110 176.734 174.600 0.040 0.000 1.027 184 S CA 2.094 60.388 58.200 0.158 0.000 0.991 184 S CB -0.180 63.069 63.200 0.082 0.000 0.823 184 S HN 0.914 nan 8.310 nan 0.000 0.469 185 T N 1.597 116.149 114.554 -0.002 0.000 2.614 185 T HA -0.054 4.296 4.350 -0.000 0.000 0.263 185 T C -0.732 173.983 174.700 0.025 0.000 1.055 185 T CA 1.147 63.255 62.100 0.013 0.000 1.162 185 T CB -2.121 66.787 68.868 0.066 0.000 0.863 185 T HN 0.292 nan 8.240 nan 0.000 0.414 186 P HA 0.002 nan 4.420 nan 0.000 0.218 186 P C 1.801 179.092 177.300 -0.015 0.000 1.148 186 P CA 1.320 64.419 63.100 -0.001 0.000 0.822 186 P CB -0.685 31.002 31.700 -0.021 0.000 0.784 187 G N -0.473 108.318 108.800 -0.016 0.000 2.470 187 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 187 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 187 G C 1.557 176.452 174.900 -0.008 0.000 1.121 187 G CA 0.390 45.479 45.100 -0.018 0.000 0.766 187 G HN 0.160 nan 8.290 nan 0.000 0.553 188 V N 1.377 121.291 119.914 0.001 0.000 2.255 188 V HA -0.190 3.929 4.120 -0.000 0.000 0.247 188 V C 3.280 179.373 176.094 -0.001 0.000 1.051 188 V CA 2.279 64.579 62.300 0.001 0.000 1.018 188 V CB -0.846 30.979 31.823 0.004 0.000 0.641 188 V HN 0.467 nan 8.190 nan 0.000 0.445 189 A N -0.833 121.987 122.820 -0.000 0.000 1.929 189 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 189 A C 2.110 179.688 177.584 -0.010 0.000 1.176 189 A CA 1.653 53.691 52.037 0.001 0.000 0.628 189 A CB -0.510 18.493 19.000 0.005 0.000 0.816 189 A HN 0.425 nan 8.150 nan 0.000 0.444 190 L N -0.089 121.121 121.223 -0.022 0.000 2.046 190 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 190 L C 2.724 179.571 176.870 -0.037 0.000 1.077 190 L CA 2.037 56.854 54.840 -0.039 0.000 0.747 190 L CB -0.686 41.341 42.059 -0.053 0.000 0.896 190 L HN 0.349 nan 8.230 nan 0.000 0.432 191 A N -0.600 122.202 122.820 -0.030 0.000 1.978 191 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 191 A C 2.286 179.861 177.584 -0.014 0.000 1.170 191 A CA 1.829 53.850 52.037 -0.027 0.000 0.636 191 A CB -0.560 18.429 19.000 -0.019 0.000 0.810 191 A HN 0.513 nan 8.150 nan 0.000 0.448 192 R N -1.198 119.301 120.500 -0.003 0.000 2.310 192 R HA 0.330 4.670 4.340 -0.000 0.000 0.202 192 R C 1.610 177.919 176.300 0.016 0.000 0.933 192 R CA 0.535 56.644 56.100 0.014 0.000 1.054 192 R CB 0.021 30.339 30.300 0.030 0.000 0.985 192 R HN 0.510 nan 8.270 nan 0.000 0.489 193 A N 0.293 123.110 122.820 -0.005 0.000 1.993 193 A HA 0.194 4.514 4.320 -0.000 0.000 0.202 193 A C 0.773 178.347 177.584 -0.016 0.000 1.461 193 A CA 0.236 52.263 52.037 -0.016 0.000 0.824 193 A CB 0.323 19.299 19.000 -0.040 0.000 1.024 193 A HN 0.078 nan 8.150 nan 0.000 0.507 194 V N -3.372 116.526 119.914 -0.027 0.000 3.166 194 V HA 0.693 4.813 4.120 -0.000 0.000 0.317 194 V C -3.211 172.859 176.094 -0.039 0.000 1.136 194 V CA -2.733 59.551 62.300 -0.026 0.000 1.035 194 V CB 0.953 32.746 31.823 -0.051 0.000 1.110 194 V HN 0.115 nan 8.190 nan 0.000 0.450 195 P HA 0.361 nan 4.420 nan 0.000 0.269 195 P C 0.534 177.789 177.300 -0.075 0.000 1.209 195 P CA -0.151 62.916 63.100 -0.056 0.000 0.776 195 P CB 0.438 32.100 31.700 -0.063 0.000 0.876 196 R N 1.675 122.145 120.500 -0.049 0.000 2.119 196 R HA -0.207 4.133 4.340 -0.000 0.000 0.246 196 R C 1.715 177.980 176.300 -0.057 0.000 1.146 196 R CA 1.462 57.534 56.100 -0.047 0.000 0.962 196 R CB -0.354 29.932 30.300 -0.023 0.000 0.863 196 R HN 0.443 nan 8.270 nan 0.000 0.442 197 K N 0.289 120.655 120.400 -0.057 0.000 2.211 197 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 197 K C 2.061 178.607 176.600 -0.090 0.000 1.050 197 K CA 0.839 57.096 56.287 -0.050 0.000 0.945 197 K CB -0.035 32.439 32.500 -0.043 0.000 0.732 197 K HN 0.104 nan 8.250 nan 0.000 0.451 198 V N 1.034 120.855 119.914 -0.155 0.000 2.379 198 V HA -0.112 4.008 4.120 -0.000 0.000 0.243 198 V C 2.399 178.410 176.094 -0.138 0.000 1.035 198 V CA 1.624 63.803 62.300 -0.202 0.000 1.035 198 V CB -0.548 31.051 31.823 -0.374 0.000 0.673 198 V HN 0.217 nan 8.190 nan 0.000 0.457 199 A N -0.258 122.486 122.820 -0.127 0.000 1.908 199 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 199 A C 2.171 179.657 177.584 -0.164 0.000 1.181 199 A CA 1.855 53.817 52.037 -0.125 0.000 0.627 199 A CB -0.523 18.415 19.000 -0.104 0.000 0.818 199 A HN 0.497 nan 8.150 nan 0.000 0.445 200 L N -1.258 119.871 121.223 -0.158 0.000 2.341 200 L HA -0.047 4.293 4.340 -0.000 0.000 0.214 200 L C 2.512 179.294 176.870 -0.147 0.000 1.115 200 L CA 0.980 55.665 54.840 -0.259 0.000 0.820 200 L CB -0.223 41.727 42.059 -0.181 0.000 0.944 200 L HN 0.553 nan 8.230 nan 0.000 0.452 201 E N 0.378 120.553 120.200 -0.042 0.000 2.047 201 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 201 E C 2.326 178.916 176.600 -0.018 0.000 0.987 201 E CA 1.125 57.539 56.400 0.023 0.000 0.799 201 E CB 0.027 29.733 29.700 0.010 0.000 0.752 201 E HN 0.385 nan 8.360 nan 0.000 0.449 202 M N 0.384 119.940 119.600 -0.074 0.000 2.080 202 M HA -0.221 4.259 4.480 -0.000 0.000 0.260 202 M C 2.343 178.551 176.300 -0.154 0.000 1.068 202 M CA 1.416 56.662 55.300 -0.089 0.000 1.109 202 M CB -0.157 32.388 32.600 -0.090 0.000 1.342 202 M HN 0.196 nan 8.290 nan 0.000 0.405 203 L N -1.386 119.680 121.223 -0.263 0.000 2.027 203 L HA -0.193 4.147 4.340 -0.000 0.000 0.206 203 L C 2.205 178.833 176.870 -0.403 0.000 1.074 203 L CA 1.128 55.681 54.840 -0.480 0.000 0.745 203 L CB -0.547 41.148 42.059 -0.607 0.000 0.898 203 L HN 0.193 nan 8.230 nan 0.000 0.433 204 F N -0.314 119.590 119.950 -0.077 0.000 2.367 204 F HA -0.102 4.424 4.527 -0.000 0.000 0.298 204 F C 2.635 178.433 175.800 -0.003 0.000 1.094 204 F CA 1.377 59.399 58.000 0.037 0.000 1.409 204 F CB -0.994 38.060 39.000 0.091 0.000 1.064 204 F HN 0.196 nan 8.300 nan 0.000 0.528 205 T N -5.026 109.607 114.554 0.132 0.000 2.978 205 T HA 0.402 4.752 4.350 -0.000 0.000 0.248 205 T C 1.801 176.512 174.700 0.019 0.000 1.018 205 T CA 0.585 62.729 62.100 0.073 0.000 1.026 205 T CB 0.223 69.129 68.868 0.062 0.000 1.032 205 T HN 0.312 nan 8.240 nan 0.000 0.485 206 G N 1.836 110.623 108.800 -0.022 0.000 2.148 206 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.254 206 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.254 206 G C -0.235 174.655 174.900 -0.018 0.000 0.981 206 G CA 0.059 45.136 45.100 -0.039 0.000 0.670 206 G HN 0.629 nan 8.290 nan 0.000 0.528 207 E N 1.673 121.869 120.200 -0.006 0.000 2.289 207 E HA 0.301 4.651 4.350 -0.000 0.000 0.278 207 E C -1.884 174.721 176.600 0.008 0.000 1.032 207 E CA -1.497 54.904 56.400 0.003 0.000 0.854 207 E CB 1.375 31.082 29.700 0.011 0.000 1.046 207 E HN 0.329 nan 8.360 nan 0.000 0.409 208 P HA 0.037 nan 4.420 nan 0.000 0.268 208 P C 0.020 177.350 177.300 0.051 0.000 1.208 208 P CA 0.109 63.225 63.100 0.027 0.000 0.777 208 P CB 0.569 32.271 31.700 0.003 0.000 0.875 209 I N -1.109 119.520 120.570 0.098 0.000 2.525 209 I HA 0.484 4.654 4.170 -0.000 0.000 0.301 209 I C 0.361 176.595 176.117 0.195 0.000 0.992 209 I CA -0.944 60.431 61.300 0.126 0.000 1.162 209 I CB 1.951 40.026 38.000 0.126 0.000 1.332 209 I HN 0.327 nan 8.210 nan 0.000 0.458 210 S N 4.122 119.914 115.700 0.153 0.000 2.655 210 S HA 0.510 4.980 4.470 -0.000 0.000 0.265 210 S C 1.212 175.983 174.600 0.285 0.000 1.240 210 S CA -0.133 58.166 58.200 0.165 0.000 0.986 210 S CB 1.538 64.790 63.200 0.087 0.000 0.985 210 S HN 0.952 nan 8.310 nan 0.000 0.562 211 A N 0.381 123.388 122.820 0.313 0.000 1.969 211 A HA -0.059 4.260 4.320 -0.000 0.000 0.218 211 A C 2.196 179.857 177.584 0.128 0.000 1.169 211 A CA 1.515 53.773 52.037 0.369 0.000 0.635 211 A CB -1.097 18.088 19.000 0.310 0.000 0.810 211 A HN 0.793 nan 8.150 nan 0.000 0.445 212 Q N 0.205 120.053 119.800 0.080 0.000 2.050 212 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 212 Q C 1.857 177.854 176.000 -0.005 0.000 0.980 212 Q CA 2.057 57.874 55.803 0.024 0.000 0.840 212 Q CB -0.360 28.388 28.738 0.017 0.000 0.898 212 Q HN 0.815 nan 8.270 nan 0.000 0.424 213 E N 0.159 120.377 120.200 0.030 0.000 2.072 213 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 213 E C 1.931 178.551 176.600 0.034 0.000 0.985 213 E CA 0.944 57.369 56.400 0.042 0.000 0.801 213 E CB -0.230 29.543 29.700 0.120 0.000 0.750 213 E HN 0.381 nan 8.360 nan 0.000 0.452 214 A N 1.190 124.008 122.820 -0.002 0.000 1.972 214 A HA -0.157 4.162 4.320 -0.000 0.000 0.219 214 A C 2.160 179.657 177.584 -0.145 0.000 1.169 214 A CA 0.951 52.899 52.037 -0.148 0.000 0.635 214 A CB -0.463 18.232 19.000 -0.509 0.000 0.810 214 A HN 0.220 nan 8.150 nan 0.000 0.446 215 L N -0.676 120.481 121.223 -0.109 0.000 2.017 215 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 215 L C 2.276 179.076 176.870 -0.117 0.000 1.073 215 L CA 2.070 56.849 54.840 -0.102 0.000 0.745 215 L CB -0.566 41.453 42.059 -0.067 0.000 0.894 215 L HN 0.377 nan 8.230 nan 0.000 0.432 216 L N -1.214 119.908 121.223 -0.168 0.000 2.127 216 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 216 L C 2.096 178.768 176.870 -0.330 0.000 1.089 216 L CA 1.570 56.242 54.840 -0.279 0.000 0.757 216 L CB -0.513 41.282 42.059 -0.439 0.000 0.899 216 L HN 0.424 nan 8.230 nan 0.000 0.434 217 H N -1.077 117.961 119.070 -0.053 0.000 2.575 217 H HA 0.323 4.879 4.556 -0.000 0.000 0.267 217 H C 1.506 176.797 175.328 -0.062 0.000 0.966 217 H CA 0.619 56.636 56.048 -0.052 0.000 1.165 217 H CB 0.664 30.395 29.762 -0.052 0.000 1.433 217 H HN 0.448 nan 8.280 nan 0.000 0.544 218 G N 0.870 109.671 108.800 0.001 0.000 2.154 218 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.186 218 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.186 218 G C 1.013 175.874 174.900 -0.065 0.000 1.000 218 G CA 0.419 45.504 45.100 -0.025 0.000 0.664 218 G HN 0.325 nan 8.290 nan 0.000 0.513 219 L N 0.031 121.183 121.223 -0.119 0.000 2.095 219 L HA 0.525 4.865 4.340 -0.000 0.000 0.204 219 L C 1.282 178.009 176.870 -0.238 0.000 1.080 219 L CA 1.526 56.240 54.840 -0.211 0.000 0.759 219 L CB -0.306 41.541 42.059 -0.354 0.000 0.914 219 L HN 0.363 nan 8.230 nan 0.000 0.439 220 L N -1.715 119.369 121.223 -0.231 0.000 2.334 220 L HA 0.334 4.674 4.340 -0.000 0.000 0.270 220 L C 1.325 178.129 176.870 -0.110 0.000 1.018 220 L CA -0.379 54.350 54.840 -0.185 0.000 0.811 220 L CB 1.628 43.572 42.059 -0.191 0.000 1.271 220 L HN -0.189 nan 8.230 nan 0.000 0.443 221 S N -0.642 115.008 115.700 -0.084 0.000 2.427 221 S HA 0.195 4.664 4.470 -0.000 0.000 0.224 221 S C 0.227 174.796 174.600 -0.052 0.000 1.047 221 S CA 0.473 58.635 58.200 -0.063 0.000 0.953 221 S CB 0.245 63.412 63.200 -0.056 0.000 0.824 221 S HN 0.408 nan 8.310 nan 0.000 0.502 222 K N 0.988 121.360 120.400 -0.046 0.000 2.508 222 K HA 0.637 4.957 4.320 -0.000 0.000 0.260 222 K C -1.547 175.041 176.600 -0.020 0.000 0.949 222 K CA -0.430 55.838 56.287 -0.031 0.000 0.834 222 K CB 2.563 35.050 32.500 -0.022 0.000 1.365 222 K HN -0.081 nan 8.250 nan 0.000 0.437 223 V N 1.811 121.719 119.914 -0.011 0.000 2.531 223 V HA 0.542 4.662 4.120 -0.000 0.000 0.301 223 V C -0.408 175.689 176.094 0.005 0.000 1.034 223 V CA -0.906 61.398 62.300 0.007 0.000 0.865 223 V CB 1.884 33.717 31.823 0.016 0.000 0.995 223 V HN 0.620 nan 8.190 nan 0.000 0.424 224 V N 3.019 122.939 119.914 0.010 0.000 3.130 224 V HA 0.800 4.920 4.120 -0.000 0.000 0.310 224 V C -2.927 173.173 176.094 0.009 0.000 1.158 224 V CA -2.920 59.384 62.300 0.007 0.000 1.029 224 V CB 2.209 34.035 31.823 0.005 0.000 1.057 224 V HN 0.604 nan 8.190 nan 0.000 0.436 225 P HA 0.086 nan 4.420 nan 0.000 0.269 225 P C 0.838 178.143 177.300 0.008 0.000 1.211 225 P CA 0.401 63.505 63.100 0.007 0.000 0.781 225 P CB 0.444 32.147 31.700 0.005 0.000 0.877 226 E N 1.864 122.069 120.200 0.007 0.000 2.171 226 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 226 E C 1.498 178.104 176.600 0.009 0.000 0.997 226 E CA 1.512 57.917 56.400 0.008 0.000 0.810 226 E CB -0.386 29.317 29.700 0.006 0.000 0.738 226 E HN 0.465 nan 8.360 nan 0.000 0.467 227 A N 0.337 123.161 122.820 0.007 0.000 2.167 227 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 227 A C 1.449 179.037 177.584 0.007 0.000 1.151 227 A CA 0.906 52.947 52.037 0.006 0.000 0.735 227 A CB -0.072 18.931 19.000 0.005 0.000 0.802 227 A HN 0.321 nan 8.150 nan 0.000 0.467 228 E N -1.131 119.073 120.200 0.007 0.000 2.498 228 E HA 0.113 4.463 4.350 -0.000 0.000 0.203 228 E C 1.352 177.957 176.600 0.008 0.000 1.013 228 E CA -0.276 56.128 56.400 0.007 0.000 0.927 228 E CB 0.193 29.896 29.700 0.005 0.000 1.012 228 E HN 0.447 nan 8.360 nan 0.000 0.482 229 L N 1.343 122.572 121.223 0.011 0.000 2.005 229 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 229 L C 2.420 179.298 176.870 0.014 0.000 1.072 229 L CA 1.998 56.846 54.840 0.013 0.000 0.744 229 L CB -0.346 41.723 42.059 0.017 0.000 0.895 229 L HN -0.009 nan 8.230 nan 0.000 0.433 230 Q N -0.082 119.727 119.800 0.015 0.000 2.061 230 Q HA -0.280 4.059 4.340 -0.000 0.000 0.204 230 Q C 2.220 178.228 176.000 0.012 0.000 0.984 230 Q CA 2.245 58.057 55.803 0.015 0.000 0.846 230 Q CB -0.378 28.368 28.738 0.014 0.000 0.902 230 Q HN 0.598 nan 8.270 nan 0.000 0.421 231 E N -0.008 120.198 120.200 0.010 0.000 2.106 231 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 231 E C 1.741 178.346 176.600 0.008 0.000 0.984 231 E CA 1.596 58.001 56.400 0.009 0.000 0.806 231 E CB -0.272 29.432 29.700 0.008 0.000 0.750 231 E HN 0.449 nan 8.360 nan 0.000 0.458 232 E N -0.732 119.472 120.200 0.007 0.000 2.106 232 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 232 E C 1.809 178.411 176.600 0.003 0.000 0.984 232 E CA 1.830 58.232 56.400 0.004 0.000 0.806 232 E CB -0.463 29.239 29.700 0.002 0.000 0.750 232 E HN 0.261 nan 8.360 nan 0.000 0.458 233 T N 0.571 115.128 114.554 0.005 0.000 2.904 233 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 233 T C 1.519 176.222 174.700 0.005 0.000 1.059 233 T CA 1.122 63.225 62.100 0.005 0.000 1.137 233 T CB -0.085 68.790 68.868 0.011 0.000 0.879 233 T HN 0.134 nan 8.240 nan 0.000 0.467 234 M N 0.887 120.492 119.600 0.008 0.000 2.254 234 M HA 0.092 4.572 4.480 -0.000 0.000 0.265 234 M C 2.248 178.553 176.300 0.009 0.000 1.066 234 M CA 1.040 56.345 55.300 0.009 0.000 1.123 234 M CB -0.973 31.633 32.600 0.011 0.000 1.388 234 M HN 0.182 nan 8.290 nan 0.000 0.425 235 R N 0.544 121.048 120.500 0.008 0.000 2.073 235 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 235 R C 2.077 178.381 176.300 0.006 0.000 1.134 235 R CA 1.523 57.627 56.100 0.008 0.000 0.952 235 R CB -0.272 30.031 30.300 0.006 0.000 0.850 235 R HN 0.300 nan 8.270 nan 0.000 0.433 236 I N 0.621 121.191 120.570 -0.000 0.000 2.179 236 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 236 I C 2.594 178.709 176.117 -0.004 0.000 1.088 236 I CA 1.385 62.681 61.300 -0.006 0.000 1.357 236 I CB -0.340 37.652 38.000 -0.014 0.000 1.051 236 I HN 0.295 nan 8.210 nan 0.000 0.409 237 A N 0.601 123.420 122.820 -0.001 0.000 1.897 237 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 237 A C 2.413 180.001 177.584 0.007 0.000 1.181 237 A CA 1.141 53.178 52.037 -0.001 0.000 0.620 237 A CB -0.466 18.534 19.000 0.000 0.000 0.821 237 A HN 0.265 nan 8.150 nan 0.000 0.443 238 R N -0.588 119.921 120.500 0.014 0.000 2.081 238 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 238 R C 2.263 178.584 176.300 0.034 0.000 1.131 238 R CA 1.565 57.679 56.100 0.025 0.000 0.960 238 R CB -0.224 30.092 30.300 0.026 0.000 0.856 238 R HN 0.410 nan 8.270 nan 0.000 0.436 239 K N 1.577 121.993 120.400 0.027 0.000 2.032 239 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 239 K C 1.797 178.416 176.600 0.031 0.000 1.048 239 K CA 1.490 57.797 56.287 0.034 0.000 0.927 239 K CB -0.416 32.096 32.500 0.021 0.000 0.712 239 K HN 0.119 nan 8.250 nan 0.000 0.441 240 I N 0.356 120.932 120.570 0.010 0.000 2.179 240 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 240 I C 2.245 178.364 176.117 0.003 0.000 1.088 240 I CA 1.296 62.592 61.300 -0.007 0.000 1.357 240 I CB -0.513 37.475 38.000 -0.020 0.000 1.051 240 I HN 0.252 nan 8.210 nan 0.000 0.409 241 A N 0.613 123.442 122.820 0.016 0.000 2.024 241 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 241 A C 2.394 180.026 177.584 0.080 0.000 1.164 241 A CA 2.049 54.100 52.037 0.024 0.000 0.643 241 A CB -0.705 18.306 19.000 0.019 0.000 0.806 241 A HN 0.550 nan 8.150 nan 0.000 0.451 242 S N -1.117 114.650 115.700 0.110 0.000 2.561 242 S HA 0.245 4.715 4.470 -0.000 0.000 0.225 242 S C 0.655 175.442 174.600 0.312 0.000 0.977 242 S CA -0.126 58.195 58.200 0.203 0.000 0.926 242 S CB -0.559 62.741 63.200 0.167 0.000 0.769 242 S HN 0.376 nan 8.310 nan 0.000 0.533 243 L N 1.084 122.379 121.223 0.121 0.000 2.440 243 L HA 0.462 4.802 4.340 -0.000 0.000 0.262 243 L C 0.764 177.307 176.870 -0.545 0.000 1.072 243 L CA -0.827 53.918 54.840 -0.158 0.000 0.798 243 L CB 0.779 42.733 42.059 -0.176 0.000 1.307 243 L HN 0.105 nan 8.230 nan 0.000 0.475 244 S N 0.134 115.102 115.700 -1.219 0.000 2.455 244 S HA 0.104 4.574 4.470 -0.000 0.000 0.278 244 S C 1.159 175.598 174.600 -0.268 0.000 1.216 244 S CA -0.343 57.371 58.200 -0.810 0.000 1.055 244 S CB 0.410 62.976 63.200 -1.056 0.000 0.939 244 S HN 0.624 nan 8.310 nan 0.000 0.494 245 R N 4.771 125.287 120.500 0.026 0.000 2.112 245 R HA -0.094 4.246 4.340 -0.000 0.000 0.242 245 R C -0.931 175.348 176.300 -0.035 0.000 1.137 245 R CA 2.164 58.257 56.100 -0.011 0.000 0.944 245 R CB -1.328 28.971 30.300 -0.003 0.000 0.857 245 R HN 0.565 nan 8.270 nan 0.000 0.435 246 P HA -0.082 nan 4.420 nan 0.000 0.218 246 P C 1.518 178.783 177.300 -0.059 0.000 1.149 246 P CA 0.981 64.065 63.100 -0.026 0.000 0.817 246 P CB -0.039 31.656 31.700 -0.008 0.000 0.785 247 V N -0.210 119.632 119.914 -0.120 0.000 2.323 247 V HA -0.166 3.954 4.120 -0.000 0.000 0.244 247 V C 2.635 178.663 176.094 -0.110 0.000 1.041 247 V CA 1.589 63.808 62.300 -0.134 0.000 1.025 247 V CB -1.208 30.472 31.823 -0.237 0.000 0.656 247 V HN -0.069 nan 8.190 nan 0.000 0.451 248 V N -0.267 119.571 119.914 -0.127 0.000 2.407 248 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 248 V C 2.650 178.719 176.094 -0.041 0.000 1.055 248 V CA 2.391 64.637 62.300 -0.090 0.000 1.049 248 V CB -0.622 31.146 31.823 -0.093 0.000 0.662 248 V HN 0.605 nan 8.190 nan 0.000 0.455 249 S N -0.303 115.382 115.700 -0.025 0.000 2.371 249 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 249 S C 1.933 176.543 174.600 0.017 0.000 1.029 249 S CA 1.460 59.666 58.200 0.009 0.000 0.978 249 S CB -0.283 62.921 63.200 0.006 0.000 0.833 249 S HN 0.428 nan 8.310 nan 0.000 0.466 250 L N 1.858 123.080 121.223 -0.001 0.000 2.079 250 L HA 0.087 4.427 4.340 -0.000 0.000 0.210 250 L C 2.205 179.084 176.870 0.016 0.000 1.081 250 L CA 2.358 57.202 54.840 0.006 0.000 0.752 250 L CB -1.326 40.728 42.059 -0.009 0.000 0.896 250 L HN 0.370 nan 8.230 nan 0.000 0.433 251 G N -0.984 107.816 108.800 -0.001 0.000 2.394 251 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.214 251 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.214 251 G C 1.683 176.603 174.900 0.033 0.000 1.176 251 G CA 0.671 45.773 45.100 0.005 0.000 0.786 251 G HN 0.416 nan 8.290 nan 0.000 0.533 252 K N 0.558 120.971 120.400 0.022 0.000 2.044 252 K HA -0.102 4.218 4.320 -0.000 0.000 0.210 252 K C 2.756 179.480 176.600 0.206 0.000 1.049 252 K CA 1.501 57.832 56.287 0.074 0.000 0.927 252 K CB -0.327 32.234 32.500 0.100 0.000 0.713 252 K HN 0.220 nan 8.250 nan 0.000 0.443 253 A N 0.259 123.177 122.820 0.162 0.000 1.930 253 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 253 A C 2.164 179.844 177.584 0.159 0.000 1.175 253 A CA 2.019 54.163 52.037 0.178 0.000 0.627 253 A CB -0.809 18.256 19.000 0.109 0.000 0.815 253 A HN 0.427 nan 8.150 nan 0.000 0.443 254 T N -0.831 113.789 114.554 0.110 0.000 2.777 254 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 254 T C 1.588 176.334 174.700 0.076 0.000 1.040 254 T CA 1.468 63.612 62.100 0.074 0.000 1.141 254 T CB -0.400 68.494 68.868 0.044 0.000 0.868 254 T HN 0.483 nan 8.240 nan 0.000 0.444 255 F N 1.017 120.917 119.950 -0.084 0.000 2.069 255 F HA -0.209 4.317 4.527 -0.000 0.000 0.298 255 F C 1.984 177.676 175.800 -0.180 0.000 1.113 255 F CA 1.408 59.298 58.000 -0.183 0.000 1.214 255 F CB -0.414 38.384 39.000 -0.338 0.000 0.978 255 F HN 0.138 nan 8.300 nan 0.000 0.474 256 Y N 0.504 120.914 120.300 0.185 0.000 2.333 256 Y HA -0.163 4.387 4.550 -0.000 0.000 0.290 256 Y C 2.474 178.343 175.900 -0.051 0.000 1.144 256 Y CA 1.537 59.664 58.100 0.045 0.000 1.228 256 Y CB -0.819 37.724 38.460 0.138 0.000 0.985 256 Y HN 0.101 nan 8.280 nan 0.000 0.542 257 K N 0.331 120.789 120.400 0.096 0.000 2.062 257 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 257 K C 2.308 178.884 176.600 -0.041 0.000 1.051 257 K CA 1.336 57.643 56.287 0.033 0.000 0.941 257 K CB -0.088 32.438 32.500 0.043 0.000 0.719 257 K HN 0.369 nan 8.250 nan 0.000 0.440 258 Q N 0.997 120.732 119.800 -0.107 0.000 2.172 258 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 258 Q C 2.111 177.979 176.000 -0.220 0.000 0.964 258 Q CA 0.896 56.605 55.803 -0.157 0.000 0.855 258 Q CB -0.252 28.365 28.738 -0.201 0.000 0.918 258 Q HN 0.263 nan 8.270 nan 0.000 0.444 259 L N 2.458 123.487 121.223 -0.323 0.000 2.034 259 L HA -0.141 4.199 4.340 -0.000 0.000 0.217 259 L C -0.629 176.132 176.870 -0.182 0.000 1.077 259 L CA 2.208 56.834 54.840 -0.357 0.000 0.769 259 L CB -1.252 40.547 42.059 -0.433 0.000 0.890 259 L HN 0.289 nan 8.230 nan 0.000 0.435 260 P HA -0.033 nan 4.420 nan 0.000 0.241 260 P C 0.003 177.262 177.300 -0.069 0.000 1.191 260 P CA 0.342 63.400 63.100 -0.070 0.000 0.771 260 P CB 0.025 31.703 31.700 -0.038 0.000 0.929 261 Q N 1.413 121.162 119.800 -0.084 0.000 2.317 261 Q HA 0.101 4.441 4.340 -0.000 0.000 0.229 261 Q C 0.613 176.571 176.000 -0.070 0.000 0.984 261 Q CA -0.084 55.680 55.803 -0.065 0.000 0.911 261 Q CB 0.620 29.325 28.738 -0.055 0.000 1.217 261 Q HN 0.332 nan 8.270 nan 0.000 0.501 262 D N 0.039 120.410 120.400 -0.048 0.000 2.362 262 D HA -0.074 4.566 4.640 -0.000 0.000 0.238 262 D C 0.930 177.197 176.300 -0.055 0.000 1.212 262 D CA -0.373 53.602 54.000 -0.041 0.000 0.902 262 D CB 1.175 41.962 40.800 -0.021 0.000 1.180 262 D HN 0.331 nan 8.370 nan 0.000 0.445 263 L N 1.481 122.677 121.223 -0.046 0.000 2.093 263 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 263 L C 2.424 179.297 176.870 0.005 0.000 1.085 263 L CA 2.182 56.976 54.840 -0.076 0.000 0.755 263 L CB -0.841 41.216 42.059 -0.005 0.000 0.904 263 L HN 0.725 nan 8.230 nan 0.000 0.435 264 G N -2.046 106.797 108.800 0.073 0.000 2.402 264 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 264 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 264 G C 1.437 176.419 174.900 0.136 0.000 1.162 264 G CA 1.110 46.290 45.100 0.133 0.000 0.777 264 G HN 0.404 nan 8.290 nan 0.000 0.539 265 T N 1.761 116.355 114.554 0.067 0.000 2.777 265 T HA 0.043 4.392 4.350 -0.000 0.000 0.266 265 T C 2.826 177.581 174.700 0.091 0.000 1.040 265 T CA 1.431 63.579 62.100 0.080 0.000 1.141 265 T CB -0.387 68.490 68.868 0.016 0.000 0.868 265 T HN 0.359 nan 8.240 nan 0.000 0.444 266 A N 0.746 123.549 122.820 -0.028 0.000 1.883 266 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 266 A C 2.073 179.596 177.584 -0.101 0.000 1.186 266 A CA 1.538 53.499 52.037 -0.126 0.000 0.624 266 A CB -1.064 17.764 19.000 -0.287 0.000 0.822 266 A HN 0.523 nan 8.150 nan 0.000 0.444 267 Y N -1.962 118.358 120.300 0.034 0.000 2.293 267 Y HA -0.153 4.397 4.550 -0.000 0.000 0.291 267 Y C 2.247 178.170 175.900 0.037 0.000 1.137 267 Y CA 0.791 58.906 58.100 0.025 0.000 1.202 267 Y CB -0.980 37.496 38.460 0.026 0.000 0.990 267 Y HN 0.551 nan 8.280 nan 0.000 0.537 268 Y N 0.067 120.450 120.300 0.138 0.000 2.128 268 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 268 Y C 2.004 177.935 175.900 0.052 0.000 1.154 268 Y CA 1.677 59.823 58.100 0.077 0.000 1.149 268 Y CB -0.604 37.884 38.460 0.047 0.000 0.976 268 Y HN 0.036 nan 8.280 nan 0.000 0.505 269 L N -0.452 120.784 121.223 0.021 0.000 2.072 269 L HA -0.170 4.170 4.340 -0.000 0.000 0.205 269 L C 2.612 179.416 176.870 -0.109 0.000 1.079 269 L CA 1.842 56.650 54.840 -0.054 0.000 0.752 269 L CB -0.948 41.155 42.059 0.074 0.000 0.906 269 L HN 0.399 nan 8.230 nan 0.000 0.436 270 T N -3.741 110.786 114.554 -0.045 0.000 2.904 270 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 270 T C 1.993 176.676 174.700 -0.028 0.000 1.059 270 T CA 1.069 63.157 62.100 -0.021 0.000 1.137 270 T CB -0.401 68.475 68.868 0.013 0.000 0.879 270 T HN 0.395 nan 8.240 nan 0.000 0.467 271 S N 0.970 116.646 115.700 -0.040 0.000 2.461 271 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 271 S C 2.181 176.709 174.600 -0.119 0.000 1.005 271 S CA 0.765 58.933 58.200 -0.053 0.000 0.942 271 S CB -0.422 62.762 63.200 -0.027 0.000 0.776 271 S HN 0.439 nan 8.310 nan 0.000 0.514 272 Q N 1.843 121.510 119.800 -0.221 0.000 2.230 272 Q HA 0.302 4.642 4.340 -0.000 0.000 0.202 272 Q C 2.010 177.942 176.000 -0.114 0.000 0.963 272 Q CA 1.433 57.107 55.803 -0.215 0.000 0.866 272 Q CB -0.798 27.727 28.738 -0.355 0.000 0.931 272 Q HN 0.655 nan 8.270 nan 0.000 0.452 273 A N -0.213 122.554 122.820 -0.089 0.000 1.968 273 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 273 A C 1.852 179.416 177.584 -0.032 0.000 1.169 273 A CA 1.205 53.215 52.037 -0.045 0.000 0.638 273 A CB -0.381 18.602 19.000 -0.028 0.000 0.812 273 A HN 0.358 nan 8.150 nan 0.000 0.446 274 M N -0.240 119.341 119.600 -0.033 0.000 2.065 274 M HA -0.120 4.360 4.480 -0.000 0.000 0.259 274 M C 2.197 178.484 176.300 -0.022 0.000 1.069 274 M CA 1.427 56.714 55.300 -0.022 0.000 1.110 274 M CB -1.424 31.165 32.600 -0.018 0.000 1.328 274 M HN 0.232 nan 8.290 nan 0.000 0.405 275 V N 0.712 120.607 119.914 -0.032 0.000 2.407 275 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 275 V C 1.925 178.009 176.094 -0.018 0.000 1.055 275 V CA 1.766 64.051 62.300 -0.025 0.000 1.049 275 V CB -0.845 30.957 31.823 -0.036 0.000 0.662 275 V HN 0.344 nan 8.190 nan 0.000 0.455 276 D N -0.170 120.217 120.400 -0.022 0.000 2.117 276 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 276 D C 2.042 178.337 176.300 -0.008 0.000 0.982 276 D CA 1.512 55.504 54.000 -0.014 0.000 0.828 276 D CB -0.489 40.301 40.800 -0.016 0.000 0.967 276 D HN 0.565 nan 8.370 nan 0.000 0.464 277 N N 0.093 118.786 118.700 -0.011 0.000 2.104 277 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 277 N C 1.840 177.351 175.510 0.001 0.000 1.024 277 N CA 0.543 53.587 53.050 -0.010 0.000 0.853 277 N CB -0.015 38.462 38.487 -0.017 0.000 1.008 277 N HN 0.055 nan 8.380 nan 0.000 0.424 278 L N -0.033 121.192 121.223 0.003 0.000 2.201 278 L HA -0.019 4.321 4.340 -0.000 0.000 0.212 278 L C 2.198 179.077 176.870 0.016 0.000 1.105 278 L CA 0.668 55.516 54.840 0.013 0.000 0.775 278 L CB -0.278 41.787 42.059 0.010 0.000 0.913 278 L HN 0.261 nan 8.230 nan 0.000 0.440 279 A N -0.414 122.412 122.820 0.010 0.000 2.208 279 A HA 0.161 4.481 4.320 -0.000 0.000 0.209 279 A C 1.058 178.653 177.584 0.017 0.000 1.161 279 A CA 0.047 52.092 52.037 0.013 0.000 0.782 279 A CB -0.288 18.717 19.000 0.008 0.000 0.816 279 A HN 0.225 nan 8.150 nan 0.000 0.477 280 L N -0.512 120.721 121.223 0.018 0.000 2.417 280 L HA 0.197 4.537 4.340 -0.000 0.000 0.268 280 L C 2.039 178.932 176.870 0.038 0.000 1.158 280 L CA -0.769 54.084 54.840 0.022 0.000 0.819 280 L CB 0.437 42.504 42.059 0.013 0.000 1.112 280 L HN 0.312 nan 8.230 nan 0.000 0.458 281 R N 1.229 121.755 120.500 0.043 0.000 2.091 281 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 281 R C 1.019 177.376 176.300 0.095 0.000 1.136 281 R CA 1.851 57.984 56.100 0.056 0.000 0.959 281 R CB -0.069 30.259 30.300 0.048 0.000 0.856 281 R HN 0.700 nan 8.270 nan 0.000 0.437 282 D N -0.847 119.622 120.400 0.115 0.000 2.234 282 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 282 D C 1.642 178.085 176.300 0.238 0.000 0.962 282 D CA 1.107 55.249 54.000 0.235 0.000 0.855 282 D CB -0.357 40.524 40.800 0.134 0.000 0.951 282 D HN 0.442 nan 8.370 nan 0.000 0.500 283 G N 0.776 109.642 108.800 0.109 0.000 2.459 283 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 283 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 283 G C 1.557 176.526 174.900 0.116 0.000 1.183 283 G CA 0.619 45.772 45.100 0.089 0.000 0.776 283 G HN 0.181 nan 8.290 nan 0.000 0.552 284 Q N 0.081 119.938 119.800 0.096 0.000 2.083 284 Q HA -0.046 4.294 4.340 -0.000 0.000 0.198 284 Q C 2.412 178.466 176.000 0.090 0.000 0.969 284 Q CA 1.493 57.344 55.803 0.081 0.000 0.838 284 Q CB -0.428 28.343 28.738 0.054 0.000 0.900 284 Q HN 0.627 nan 8.270 nan 0.000 0.436 285 E N 0.537 120.801 120.200 0.107 0.000 2.058 285 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 285 E C 1.954 178.581 176.600 0.045 0.000 0.997 285 E CA 1.833 58.269 56.400 0.060 0.000 0.801 285 E CB -0.804 28.931 29.700 0.057 0.000 0.746 285 E HN 0.338 nan 8.360 nan 0.000 0.450 286 G N 0.499 109.425 108.800 0.210 0.000 2.422 286 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 286 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 286 G C 1.774 176.783 174.900 0.181 0.000 1.146 286 G CA 0.982 46.228 45.100 0.243 0.000 0.769 286 G HN 0.343 nan 8.290 nan 0.000 0.547 287 I N 0.615 121.281 120.570 0.161 0.000 2.233 287 I HA -0.130 4.040 4.170 -0.000 0.000 0.243 287 I C 2.999 179.215 176.117 0.165 0.000 1.093 287 I CA 1.357 62.754 61.300 0.162 0.000 1.380 287 I CB -0.429 37.639 38.000 0.114 0.000 1.067 287 I HN 0.098 nan 8.210 nan 0.000 0.413 288 T N 0.964 115.575 114.554 0.096 0.000 2.684 288 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 288 T C 2.053 176.774 174.700 0.035 0.000 1.036 288 T CA 1.555 63.687 62.100 0.053 0.000 1.148 288 T CB -0.396 68.484 68.868 0.021 0.000 0.863 288 T HN 0.469 nan 8.240 nan 0.000 0.436 289 A N 1.051 123.885 122.820 0.023 0.000 1.940 289 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 289 A C 2.021 179.630 177.584 0.041 0.000 1.176 289 A CA 1.566 53.594 52.037 -0.014 0.000 0.631 289 A CB -0.969 17.977 19.000 -0.089 0.000 0.814 289 A HN 0.503 nan 8.150 nan 0.000 0.446 290 F N 0.388 120.322 119.950 -0.027 0.000 2.146 290 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 290 F C 1.798 177.592 175.800 -0.010 0.000 1.096 290 F CA 1.611 59.605 58.000 -0.010 0.000 1.275 290 F CB -0.260 38.748 39.000 0.013 0.000 1.008 290 F HN 0.127 nan 8.300 nan 0.000 0.480 291 L N -0.353 120.780 121.223 -0.151 0.000 2.240 291 L HA -0.097 4.242 4.340 -0.000 0.000 0.211 291 L C 1.892 178.649 176.870 -0.188 0.000 1.106 291 L CA 0.882 55.587 54.840 -0.224 0.000 0.793 291 L CB -0.540 41.499 42.059 -0.034 0.000 0.927 291 L HN 0.193 nan 8.230 nan 0.000 0.446 292 Q N -0.201 119.523 119.800 -0.127 0.000 2.320 292 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 292 Q C -0.159 175.771 176.000 -0.118 0.000 0.910 292 Q CA -0.179 55.562 55.803 -0.103 0.000 0.946 292 Q CB 0.487 29.185 28.738 -0.066 0.000 1.062 292 Q HN 0.082 nan 8.270 nan 0.000 0.503 293 K N 0.702 121.000 120.400 -0.169 0.000 3.096 293 K HA -0.211 4.109 4.320 -0.000 0.000 0.266 293 K C -0.345 176.206 176.600 -0.083 0.000 1.043 293 K CA 1.084 57.284 56.287 -0.145 0.000 0.758 293 K CB -1.797 30.623 32.500 -0.134 0.000 1.260 293 K HN 0.567 nan 8.250 nan 0.000 0.481 294 R N -1.300 119.158 120.500 -0.069 0.000 2.950 294 R HA 0.591 4.930 4.340 -0.000 0.000 0.253 294 R C -0.620 175.641 176.300 -0.064 0.000 1.168 294 R CA -1.203 54.860 56.100 -0.062 0.000 1.014 294 R CB 1.268 31.526 30.300 -0.070 0.000 1.228 294 R HN -0.101 nan 8.270 nan 0.000 0.487 295 K N 1.730 122.076 120.400 -0.089 0.000 2.201 295 K HA 0.329 4.649 4.320 -0.000 0.000 0.278 295 K C -2.152 174.304 176.600 -0.240 0.000 1.027 295 K CA -1.893 54.317 56.287 -0.128 0.000 0.909 295 K CB 1.441 33.880 32.500 -0.102 0.000 1.062 295 K HN 0.478 nan 8.250 nan 0.000 0.465 296 P HA 0.046 nan 4.420 nan 0.000 0.271 296 P C -0.685 176.125 177.300 -0.816 0.000 1.216 296 P CA -0.326 62.344 63.100 -0.717 0.000 0.776 296 P CB 0.864 31.801 31.700 -1.271 0.000 0.881 297 V N 4.114 123.664 119.914 -0.607 0.000 2.334 297 V HA 0.213 4.333 4.120 -0.000 0.000 0.281 297 V C 0.023 175.877 176.094 -0.400 0.000 1.016 297 V CA -0.514 61.534 62.300 -0.420 0.000 0.832 297 V CB 0.165 31.867 31.823 -0.202 0.000 0.999 297 V HN 0.554 nan 8.190 nan 0.000 0.439 298 W N 2.661 123.868 121.300 -0.156 0.000 2.237 298 W HA 0.380 5.040 4.660 -0.000 0.000 0.335 298 W C 1.652 177.920 176.519 -0.419 0.000 1.230 298 W CA 0.028 57.178 57.345 -0.325 0.000 1.253 298 W CB 0.994 30.151 29.460 -0.505 0.000 1.129 298 W HN 0.619 nan 8.180 nan 0.000 0.590 299 S N 1.306 116.945 115.700 -0.103 0.000 2.460 299 S HA 0.045 4.515 4.470 -0.000 0.000 0.226 299 S C 0.008 174.564 174.600 -0.074 0.000 1.057 299 S CA 0.892 59.049 58.200 -0.071 0.000 0.948 299 S CB -0.423 62.788 63.200 0.018 0.000 0.822 299 S HN 0.674 nan 8.310 nan 0.000 0.512 300 H N 0.000 119.148 119.070 0.129 0.000 2.539 300 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 300 H CA 0.000 56.083 56.048 0.057 0.000 1.023 300 H CB 0.000 29.788 29.762 0.043 0.000 1.292 300 H HN 0.000 nan 8.280 nan 0.000 0.496