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 3gb7_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYcARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 1 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 1 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 2 V N 2.956 122.868 119.914 -0.003 0.000 2.475 2 V HA -0.108 4.012 4.120 0.000 0.000 0.292 2 V C 1.473 177.562 176.094 -0.007 0.000 1.003 2 V CA 0.939 63.242 62.300 0.003 0.000 1.120 2 V CB -0.095 31.730 31.823 0.004 0.000 0.937 2 V HN 0.726 nan 8.190 nan 0.000 0.476 3 Q N 4.071 123.871 119.800 -0.000 0.000 2.331 3 Q HA 0.204 4.544 4.340 0.000 0.000 0.203 3 Q C -0.125 175.856 176.000 -0.031 0.000 0.944 3 Q CA 0.739 56.531 55.803 -0.017 0.000 0.892 3 Q CB 0.268 29.003 28.738 -0.005 0.000 0.983 3 Q HN 0.649 nan 8.270 nan 0.000 0.482 4 L N 1.511 122.723 121.223 -0.019 0.000 2.372 4 L HA 0.343 4.683 4.340 0.000 0.000 0.273 4 L C -0.882 175.975 176.870 -0.023 0.000 0.989 4 L CA -0.468 54.347 54.840 -0.041 0.000 0.841 4 L CB 1.856 43.882 42.059 -0.055 0.000 1.225 4 L HN -0.030 nan 8.230 nan 0.000 0.414 5 Q N 3.905 123.684 119.800 -0.036 0.000 2.331 5 Q HA 0.410 4.750 4.340 0.000 0.000 0.257 5 Q C -0.984 175.005 176.000 -0.018 0.000 0.957 5 Q CA -0.328 55.462 55.803 -0.021 0.000 0.923 5 Q CB 1.950 30.673 28.738 -0.025 0.000 1.212 5 Q HN 0.504 nan 8.270 nan 0.000 0.443 6 Q N 2.758 122.559 119.800 0.002 0.000 2.353 6 Q HA 0.410 4.750 4.340 0.000 0.000 0.268 6 Q C -2.435 173.570 176.000 0.009 0.000 1.045 6 Q CA -2.265 53.550 55.803 0.020 0.000 0.811 6 Q CB 1.827 30.591 28.738 0.043 0.000 1.305 6 Q HN 0.359 nan 8.270 nan 0.000 0.447 7 P HA -0.037 nan 4.420 nan 0.000 0.262 7 P C 0.803 178.087 177.300 -0.025 0.000 1.199 7 P CA 0.300 63.397 63.100 -0.006 0.000 0.763 7 P CB 0.633 32.334 31.700 0.003 0.000 0.790 8 G N 2.901 111.673 108.800 -0.048 0.000 2.507 8 G HA2 0.003 3.963 3.960 0.000 0.000 0.221 8 G HA3 0.003 3.963 3.960 0.000 0.000 0.221 8 G C 0.452 175.293 174.900 -0.099 0.000 1.119 8 G CA 1.040 46.093 45.100 -0.078 0.000 0.751 8 G HN 0.817 nan 8.290 nan 0.000 0.574 9 A N -1.889 120.876 122.820 -0.092 0.000 2.601 9 A HA 0.691 5.011 4.320 0.000 0.000 0.291 9 A C -1.620 175.923 177.584 -0.069 0.000 1.075 9 A CA -0.651 51.325 52.037 -0.101 0.000 0.671 9 A CB 1.391 20.288 19.000 -0.171 0.000 1.277 9 A HN 0.010 nan 8.150 nan 0.000 0.417 10 E N 0.135 120.300 120.200 -0.059 0.000 2.321 10 E HA 0.434 4.784 4.350 0.000 0.000 0.281 10 E C -1.941 174.641 176.600 -0.029 0.000 0.910 10 E CA -0.579 55.799 56.400 -0.037 0.000 0.770 10 E CB 2.226 31.905 29.700 -0.035 0.000 1.225 10 E HN 0.584 nan 8.360 nan 0.000 0.417 11 L N 2.608 123.827 121.223 -0.006 0.000 2.322 11 L HA 0.598 4.939 4.340 0.000 0.000 0.279 11 L C -1.139 175.751 176.870 0.034 0.000 1.036 11 L CA -0.600 54.255 54.840 0.024 0.000 0.807 11 L CB 1.618 43.718 42.059 0.068 0.000 1.226 11 L HN 0.312 nan 8.230 nan 0.000 0.433 12 V N 3.927 123.869 119.914 0.047 0.000 2.888 12 V HA 0.462 4.582 4.120 0.000 0.000 0.309 12 V C -0.580 175.546 176.094 0.053 0.000 1.114 12 V CA -1.089 61.231 62.300 0.035 0.000 0.940 12 V CB 2.111 33.939 31.823 0.008 0.000 1.021 12 V HN 0.661 nan 8.190 nan 0.000 0.426 13 K N 4.517 124.941 120.400 0.040 0.000 2.205 13 K HA 0.410 4.730 4.320 0.000 0.000 0.279 13 K C -2.540 174.076 176.600 0.027 0.000 1.027 13 K CA -1.665 54.647 56.287 0.041 0.000 0.932 13 K CB 1.139 33.658 32.500 0.030 0.000 1.032 13 K HN 0.416 nan 8.250 nan 0.000 0.466 14 P HA -0.148 nan 4.420 nan 0.000 0.258 14 P C 0.562 177.868 177.300 0.009 0.000 1.172 14 P CA 1.016 64.128 63.100 0.020 0.000 0.762 14 P CB 0.603 32.316 31.700 0.023 0.000 0.764 15 G N 2.056 110.857 108.800 0.001 0.000 2.313 15 G HA2 -0.156 3.804 3.960 0.000 0.000 0.215 15 G HA3 -0.156 3.804 3.960 0.000 0.000 0.215 15 G C 0.422 175.314 174.900 -0.013 0.000 1.023 15 G CA 0.125 45.221 45.100 -0.006 0.000 0.626 15 G HN 0.851 nan 8.290 nan 0.000 0.503 16 A N 0.116 122.930 122.820 -0.010 0.000 2.310 16 A HA 0.771 5.091 4.320 0.000 0.000 0.260 16 A C 0.818 178.383 177.584 -0.032 0.000 1.112 16 A CA 1.188 53.214 52.037 -0.018 0.000 0.804 16 A CB 0.436 19.431 19.000 -0.009 0.000 1.081 16 A HN 2.077 nan 8.150 nan 0.000 0.499 17 S N -0.845 114.829 115.700 -0.043 0.000 2.672 17 S HA 0.531 5.001 4.470 0.000 0.000 0.291 17 S C -0.722 173.835 174.600 -0.072 0.000 1.145 17 S CA -0.456 57.705 58.200 -0.065 0.000 1.013 17 S CB 0.825 63.982 63.200 -0.071 0.000 1.017 17 S HN 1.605 nan 8.310 nan 0.000 0.487 18 V N 2.384 122.241 119.914 -0.095 0.000 2.973 18 V HA 0.730 4.850 4.120 0.000 0.000 0.314 18 V C -0.497 175.521 176.094 -0.126 0.000 1.066 18 V CA -0.783 61.459 62.300 -0.097 0.000 1.021 18 V CB 1.750 33.511 31.823 -0.104 0.000 1.076 18 V HN 1.063 nan 8.190 nan 0.000 0.462 19 K N 5.045 125.386 120.400 -0.097 0.000 2.621 19 K HA 0.497 4.817 4.320 0.000 0.000 0.233 19 K C -1.207 175.364 176.600 -0.048 0.000 0.972 19 K CA -0.555 55.679 56.287 -0.087 0.000 0.988 19 K CB 0.876 33.349 32.500 -0.045 0.000 1.187 19 K HN 0.714 nan 8.250 nan 0.000 0.471 20 L N 2.187 123.322 121.223 -0.147 0.000 2.453 20 L HA 0.384 4.724 4.340 0.000 0.000 0.261 20 L C 0.365 177.235 176.870 0.000 0.000 1.179 20 L CA -0.427 54.349 54.840 -0.106 0.000 0.813 20 L CB 1.316 43.229 42.059 -0.242 0.000 1.110 20 L HN 0.693 nan 8.230 nan 0.000 0.466 21 S N -0.211 115.532 115.700 0.072 0.000 2.570 21 S HA 0.607 5.077 4.470 0.000 0.000 0.286 21 S C -1.061 173.576 174.600 0.062 0.000 1.099 21 S CA -0.863 57.304 58.200 -0.055 0.000 0.913 21 S CB 1.923 65.037 63.200 -0.143 0.000 1.085 21 S HN 0.700 nan 8.310 nan 0.000 0.480 22 c N 2.482 121.028 118.600 -0.091 0.000 2.571 22 c HA 0.581 5.151 4.570 0.000 0.000 0.343 22 c C -0.872 173.105 174.090 -0.190 0.000 1.082 22 c CA -0.489 55.774 56.329 -0.110 0.000 1.339 22 c CB -0.357 42.018 42.510 -0.226 0.000 1.893 22 c HN 0.991 nan 8.230 nan 0.000 0.445 23 K N 4.220 124.537 120.400 -0.138 0.000 2.227 23 K HA 0.677 4.997 4.320 0.000 0.000 0.280 23 K C 0.125 176.668 176.600 -0.095 0.000 1.041 23 K CA 0.021 56.238 56.287 -0.117 0.000 0.905 23 K CB 1.602 34.058 32.500 -0.074 0.000 1.068 23 K HN 0.761 nan 8.250 nan 0.000 0.470 24 A N 1.912 124.675 122.820 -0.094 0.000 2.281 24 A HA 0.766 5.086 4.320 0.000 0.000 0.329 24 A C -0.574 176.966 177.584 -0.074 0.000 1.122 24 A CA -0.544 51.442 52.037 -0.085 0.000 0.850 24 A CB 1.020 19.964 19.000 -0.093 0.000 1.207 24 A HN 0.735 nan 8.150 nan 0.000 0.495 25 S N -1.207 114.447 115.700 -0.077 0.000 2.565 25 S HA 0.803 5.273 4.470 0.000 0.000 0.274 25 S C -0.127 174.409 174.600 -0.106 0.000 1.144 25 S CA 0.287 58.436 58.200 -0.086 0.000 0.849 25 S CB 0.788 63.946 63.200 -0.070 0.000 1.103 25 S HN 2.838 nan 8.310 nan 0.000 0.455 26 G N 0.926 109.635 108.800 -0.152 0.000 2.378 26 G HA2 0.022 3.982 3.960 0.000 0.000 0.198 26 G HA3 0.022 3.982 3.960 0.000 0.000 0.198 26 G C -1.320 173.413 174.900 -0.277 0.000 1.223 26 G CA -0.746 44.218 45.100 -0.226 0.000 1.088 26 G HN 1.082 nan 8.290 nan 0.000 0.530 27 Y N 1.699 121.880 120.300 -0.197 0.000 2.496 27 Y HA 0.467 5.017 4.550 0.000 0.000 0.334 27 Y C 0.937 176.475 175.900 -0.603 0.000 1.080 27 Y CA 0.812 58.678 58.100 -0.390 0.000 1.355 27 Y CB 1.079 39.285 38.460 -0.424 0.000 1.193 27 Y HN 0.408 nan 8.280 nan 0.000 0.523 28 T N 5.640 119.951 114.554 -0.405 0.000 2.815 28 T HA 0.448 4.798 4.350 0.000 0.000 0.289 28 T C -0.730 173.784 174.700 -0.310 0.000 1.000 28 T CA -0.622 61.268 62.100 -0.350 0.000 0.958 28 T CB 0.140 68.921 68.868 -0.145 0.000 0.944 28 T HN 0.175 nan 8.240 nan 0.000 0.442 29 F N 1.034 121.012 119.950 0.047 0.000 2.518 29 F HA 0.457 4.984 4.527 0.000 0.000 0.338 29 F C 2.091 177.892 175.800 0.001 0.000 1.065 29 F CA -1.451 56.565 58.000 0.027 0.000 1.012 29 F CB 0.374 39.387 39.000 0.022 0.000 1.297 29 F HN 0.526 nan 8.300 nan 0.000 0.489 30 T N -3.886 110.799 114.554 0.219 0.000 3.043 30 T HA -0.061 4.289 4.350 0.000 0.000 0.263 30 T C 1.571 176.301 174.700 0.049 0.000 1.094 30 T CA 0.919 63.071 62.100 0.087 0.000 1.127 30 T CB -0.598 68.309 68.868 0.066 0.000 0.905 30 T HN 0.498 nan 8.240 nan 0.000 0.490 31 S N 0.774 116.547 115.700 0.122 0.000 2.607 31 S HA 0.046 4.517 4.470 0.000 0.000 0.224 31 S C 0.249 174.944 174.600 0.159 0.000 0.969 31 S CA -0.356 57.923 58.200 0.131 0.000 0.927 31 S CB -0.539 62.740 63.200 0.132 0.000 0.772 31 S HN 0.388 nan 8.310 nan 0.000 0.533 32 D N 1.788 122.251 120.400 0.104 0.000 2.425 32 D HA 0.196 4.837 4.640 0.000 0.000 0.247 32 D C -1.079 175.177 176.300 -0.073 0.000 1.147 32 D CA 0.356 54.410 54.000 0.089 0.000 0.879 32 D CB 0.413 41.241 40.800 0.046 0.000 1.179 32 D HN 0.433 nan 8.370 nan 0.000 0.456 33 W N 2.464 123.780 121.300 0.028 0.000 2.587 33 W HA 0.386 5.046 4.660 0.000 0.000 0.324 33 W C -0.132 176.362 176.519 -0.042 0.000 1.040 33 W CA -0.720 56.612 57.345 -0.021 0.000 1.222 33 W CB 1.094 30.544 29.460 -0.017 0.000 1.381 33 W HN 0.077 nan 8.180 nan 0.000 0.483 34 I N 4.240 124.836 120.570 0.043 0.000 2.377 34 I HA 0.261 4.431 4.170 0.000 0.000 0.293 34 I C 0.291 176.302 176.117 -0.176 0.000 0.987 34 I CA -0.876 60.381 61.300 -0.071 0.000 1.185 34 I CB 0.856 38.769 38.000 -0.146 0.000 1.341 34 I HN 0.451 nan 8.210 nan 0.000 0.455 35 H N 4.105 123.048 119.070 -0.211 0.000 2.616 35 H HA 0.366 4.922 4.556 0.000 0.000 0.353 35 H C -1.403 173.607 175.328 -0.531 0.000 1.170 35 H CA -0.394 55.537 56.048 -0.195 0.000 1.212 35 H CB 2.122 31.805 29.762 -0.131 0.000 1.653 35 H HN 0.488 nan 8.280 nan 0.000 0.537 36 W N 1.063 122.317 121.300 -0.078 0.000 2.619 36 W HA 0.443 5.103 4.660 -0.000 0.000 0.327 36 W C -0.995 175.495 176.519 -0.048 0.000 1.027 36 W CA -0.494 56.822 57.345 -0.049 0.000 1.233 36 W CB 1.593 31.024 29.460 -0.047 0.000 1.370 36 W HN 0.131 nan 8.180 nan 0.000 0.453 37 V N 3.455 123.546 119.914 0.296 0.000 2.604 37 V HA 0.436 4.556 4.120 0.000 0.000 0.305 37 V C -0.289 175.997 176.094 0.319 0.000 1.043 37 V CA -1.503 60.978 62.300 0.301 0.000 0.888 37 V CB 1.737 33.788 31.823 0.379 0.000 0.995 37 V HN 0.407 nan 8.190 nan 0.000 0.429 38 K N 3.914 124.422 120.400 0.180 0.000 2.213 38 K HA 0.584 4.904 4.320 0.000 0.000 0.270 38 K C -0.710 175.872 176.600 -0.031 0.000 1.002 38 K CA -0.504 55.729 56.287 -0.090 0.000 0.868 38 K CB 1.321 33.759 32.500 -0.104 0.000 1.093 38 K HN 0.780 nan 8.250 nan 0.000 0.454 39 Q N 5.026 124.759 119.800 -0.113 0.000 2.337 39 Q HA 0.246 4.586 4.340 0.000 0.000 0.264 39 Q C -1.202 174.748 176.000 -0.083 0.000 1.007 39 Q CA -0.743 55.058 55.803 -0.003 0.000 0.727 39 Q CB 1.111 29.939 28.738 0.150 0.000 1.256 39 Q HN 0.587 nan 8.270 nan 0.000 0.467 40 R N 3.724 124.178 120.500 -0.077 0.000 2.490 40 R HA 0.335 4.675 4.340 0.000 0.000 0.278 40 R C -2.170 174.108 176.300 -0.038 0.000 1.069 40 R CA -1.719 54.310 56.100 -0.118 0.000 1.080 40 R CB 0.301 30.461 30.300 -0.233 0.000 1.030 40 R HN 0.504 nan 8.270 nan 0.000 0.491 41 P HA -0.142 nan 4.420 nan 0.000 0.260 41 P C 0.563 177.941 177.300 0.130 0.000 1.172 41 P CA 1.031 64.152 63.100 0.036 0.000 0.760 41 P CB 0.540 32.254 31.700 0.023 0.000 0.773 42 G N 2.020 110.907 108.800 0.146 0.000 2.225 42 G HA2 -0.217 3.743 3.960 0.000 0.000 0.254 42 G HA3 -0.217 3.743 3.960 0.000 0.000 0.254 42 G C 0.212 175.247 174.900 0.225 0.000 0.988 42 G CA 0.277 45.488 45.100 0.184 0.000 0.625 42 G HN 0.658 nan 8.290 nan 0.000 0.527 43 H N -0.171 118.909 119.070 0.016 0.000 2.994 43 H HA 0.699 5.255 4.556 0.000 0.000 0.276 43 H C 1.183 176.524 175.328 0.022 0.000 1.575 43 H CA 0.323 56.383 56.048 0.021 0.000 1.583 43 H CB 0.375 30.151 29.762 0.024 0.000 1.735 43 H HN 0.430 nan 8.280 nan 0.000 0.901 44 G N -0.641 108.261 108.800 0.171 0.000 2.702 44 G HA2 0.469 4.429 3.960 0.000 0.000 0.254 44 G HA3 0.469 4.429 3.960 0.000 0.000 0.254 44 G C -0.764 174.208 174.900 0.120 0.000 1.380 44 G CA -0.833 44.331 45.100 0.106 0.000 1.042 44 G HN 0.396 nan 8.290 nan 0.000 0.557 45 L N 0.163 121.456 121.223 0.117 0.000 2.349 45 L HA 0.442 4.782 4.340 0.000 0.000 0.275 45 L C 0.133 177.123 176.870 0.200 0.000 1.115 45 L CA -0.140 54.798 54.840 0.164 0.000 0.820 45 L CB 1.234 43.399 42.059 0.177 0.000 1.135 45 L HN 0.560 nan 8.230 nan 0.000 0.445 46 E N 2.754 123.087 120.200 0.221 0.000 2.255 46 E HA 0.117 4.467 4.350 0.000 0.000 0.256 46 E C -1.470 175.312 176.600 0.304 0.000 0.887 46 E CA -0.771 55.773 56.400 0.240 0.000 0.782 46 E CB 1.040 30.842 29.700 0.169 0.000 1.214 46 E HN 0.496 nan 8.360 nan 0.000 0.417 47 W N 6.853 128.263 121.300 0.183 0.000 2.322 47 W HA 0.137 4.797 4.660 0.000 0.000 0.328 47 W C 0.033 176.684 176.519 0.219 0.000 1.395 47 W CA 0.176 57.643 57.345 0.204 0.000 1.267 47 W CB 0.453 30.039 29.460 0.210 0.000 1.259 47 W HN 0.662 nan 8.180 nan 0.000 0.560 48 I N 4.635 124.983 120.570 -0.369 0.000 2.810 48 I HA 0.367 4.537 4.170 0.000 0.000 0.262 48 I C 1.423 177.126 176.117 -0.690 0.000 1.131 48 I CA 0.682 61.810 61.300 -0.288 0.000 1.453 48 I CB -0.421 37.565 38.000 -0.023 0.000 1.161 48 I HN 0.539 nan 8.210 nan 0.000 0.444 49 G N 0.907 108.976 108.800 -1.218 0.000 2.342 49 G HA2 0.410 4.370 3.960 0.000 0.000 0.297 49 G HA3 0.410 4.370 3.960 0.000 0.000 0.297 49 G C -1.905 172.643 174.900 -0.587 0.000 1.313 49 G CA -0.462 43.963 45.100 -1.124 0.000 0.830 49 G HN 0.179 nan 8.290 nan 0.000 0.506 50 E N -1.367 118.709 120.200 -0.207 0.000 2.433 50 E HA 0.758 5.109 4.350 0.000 0.000 0.278 50 E C -1.848 174.787 176.600 0.057 0.000 0.976 50 E CA -0.988 55.398 56.400 -0.022 0.000 0.793 50 E CB 2.722 32.451 29.700 0.049 0.000 1.311 50 E HN 0.869 nan 8.360 nan 0.000 0.460 51 I N 1.391 122.023 120.570 0.104 0.000 2.913 51 I HA 0.484 4.654 4.170 0.000 0.000 0.302 51 I C -1.691 174.332 176.117 -0.156 0.000 1.246 51 I CA -1.171 60.148 61.300 0.033 0.000 1.010 51 I CB 2.194 40.215 38.000 0.035 0.000 1.259 51 I HN 0.761 nan 8.210 nan 0.000 0.434 52 I N 8.337 128.626 120.570 -0.469 0.000 2.405 52 I HA 0.442 4.612 4.170 0.000 0.000 0.280 52 I C -2.108 173.805 176.117 -0.339 0.000 1.027 52 I CA -2.306 58.537 61.300 -0.760 0.000 1.161 52 I CB 1.884 38.938 38.000 -1.577 0.000 1.300 52 I HN 0.431 nan 8.210 nan 0.000 0.463 53 P HA -0.216 nan 4.420 nan 0.000 0.215 53 P C 1.751 178.999 177.300 -0.087 0.000 1.157 53 P CA 1.415 64.455 63.100 -0.101 0.000 0.874 53 P CB 0.238 31.897 31.700 -0.069 0.000 0.790 54 S N -2.441 113.200 115.700 -0.099 0.000 2.392 54 S HA -0.253 4.217 4.470 0.000 0.000 0.232 54 S C 1.843 176.449 174.600 0.011 0.000 1.041 54 S CA 1.559 59.734 58.200 -0.041 0.000 1.026 54 S CB -0.755 62.419 63.200 -0.042 0.000 0.845 54 S HN 0.201 nan 8.310 nan 0.000 0.465 55 Y N -0.583 119.622 120.300 -0.158 0.000 2.512 55 Y HA 0.408 4.958 4.550 0.000 0.000 0.268 55 Y C 1.578 177.419 175.900 -0.100 0.000 1.102 55 Y CA 0.666 58.697 58.100 -0.116 0.000 1.261 55 Y CB 0.606 38.992 38.460 -0.124 0.000 1.250 55 Y HN 0.345 nan 8.280 nan 0.000 0.506 56 G N 1.449 110.221 108.800 -0.046 0.000 2.195 56 G HA2 -0.334 3.626 3.960 0.000 0.000 0.246 56 G HA3 -0.334 3.626 3.960 0.000 0.000 0.246 56 G C 0.507 175.419 174.900 0.021 0.000 0.984 56 G CA 0.166 45.231 45.100 -0.058 0.000 0.633 56 G HN 0.403 nan 8.290 nan 0.000 0.525 57 R N 0.961 121.549 120.500 0.147 0.000 2.543 57 R HA 0.594 4.934 4.340 0.000 0.000 0.277 57 R C 0.276 176.631 176.300 0.092 0.000 1.074 57 R CA 0.690 56.894 56.100 0.174 0.000 1.076 57 R CB 0.370 30.836 30.300 0.276 0.000 0.993 57 R HN 0.834 nan 8.270 nan 0.000 0.459 58 A N 3.980 126.853 122.820 0.088 0.000 2.435 58 A HA 0.537 4.857 4.320 0.000 0.000 0.304 58 A C -1.448 176.056 177.584 -0.132 0.000 1.064 58 A CA -0.996 51.026 52.037 -0.024 0.000 0.727 58 A CB 1.634 20.566 19.000 -0.115 0.000 1.284 58 A HN 0.807 nan 8.150 nan 0.000 0.415 59 N N -0.043 118.514 118.700 -0.239 0.000 2.240 59 N HA 0.637 5.377 4.740 0.000 0.000 0.302 59 N C -1.835 173.398 175.510 -0.461 0.000 1.106 59 N CA -0.045 52.907 53.050 -0.162 0.000 0.778 59 N CB 1.669 40.252 38.487 0.160 0.000 1.431 59 N HN 0.582 nan 8.380 nan 0.000 0.479 60 Y N -0.510 119.883 120.300 0.155 0.000 2.499 60 Y HA 0.286 4.836 4.550 0.000 0.000 0.347 60 Y C 0.667 176.672 175.900 0.176 0.000 0.987 60 Y CA -1.121 57.004 58.100 0.042 0.000 1.044 60 Y CB 1.079 39.546 38.460 0.011 0.000 1.245 60 Y HN 0.408 nan 8.280 nan 0.000 0.461 61 N N 2.476 121.336 118.700 0.267 0.000 2.434 61 N HA -0.060 4.680 4.740 0.000 0.000 0.268 61 N C 0.360 176.035 175.510 0.275 0.000 1.256 61 N CA 0.572 53.865 53.050 0.404 0.000 0.914 61 N CB 0.613 39.307 38.487 0.346 0.000 1.088 61 N HN 0.871 nan 8.380 nan 0.000 0.478 62 E N 3.067 123.419 120.200 0.254 0.000 2.158 62 E HA -0.096 4.254 4.350 0.000 0.000 0.191 62 E C 1.078 177.760 176.600 0.135 0.000 0.982 62 E CA 0.569 57.073 56.400 0.173 0.000 0.823 62 E CB 0.214 30.005 29.700 0.151 0.000 0.766 62 E HN 0.546 nan 8.360 nan 0.000 0.468 63 K N 1.004 121.491 120.400 0.146 0.000 2.211 63 K HA -0.080 4.240 4.320 0.000 0.000 0.204 63 K C 1.565 178.227 176.600 0.102 0.000 1.047 63 K CA 0.765 57.122 56.287 0.116 0.000 0.935 63 K CB -0.447 32.127 32.500 0.123 0.000 0.728 63 K HN 0.365 nan 8.250 nan 0.000 0.452 64 I N -1.867 118.771 120.570 0.112 0.000 2.822 64 I HA 0.243 4.413 4.170 0.000 0.000 0.312 64 I C 0.172 176.328 176.117 0.064 0.000 1.011 64 I CA -1.110 60.243 61.300 0.088 0.000 1.105 64 I CB 1.086 39.144 38.000 0.098 0.000 1.291 64 I HN -0.261 nan 8.210 nan 0.000 0.474 65 Q N 3.374 123.201 119.800 0.045 0.000 2.263 65 Q HA 0.005 4.345 4.340 0.000 0.000 0.289 65 Q C -0.594 175.407 176.000 0.002 0.000 1.061 65 Q CA 0.574 56.389 55.803 0.021 0.000 0.927 65 Q CB 0.641 29.389 28.738 0.016 0.000 1.154 65 Q HN 0.617 nan 8.270 nan 0.000 0.378 66 K N 4.389 124.772 120.400 -0.028 0.000 2.338 66 K HA 0.020 4.340 4.320 0.000 0.000 0.290 66 K C 0.273 176.810 176.600 -0.105 0.000 1.069 66 K CA 0.156 56.388 56.287 -0.090 0.000 0.941 66 K CB 0.397 32.812 32.500 -0.141 0.000 1.023 66 K HN 0.342 nan 8.250 nan 0.000 0.477 67 K N 1.770 122.106 120.400 -0.105 0.000 2.440 67 K HA 0.173 4.493 4.320 0.000 0.000 0.207 67 K C -0.153 176.356 176.600 -0.152 0.000 1.112 67 K CA -0.118 56.107 56.287 -0.104 0.000 1.036 67 K CB 1.541 34.005 32.500 -0.060 0.000 0.935 67 K HN 0.536 nan 8.250 nan 0.000 0.564 68 A N 0.936 123.642 122.820 -0.191 0.000 2.322 68 A HA 0.751 5.071 4.320 0.000 0.000 0.327 68 A C -0.664 176.742 177.584 -0.297 0.000 1.134 68 A CA -0.293 51.616 52.037 -0.213 0.000 0.831 68 A CB 1.285 20.200 19.000 -0.142 0.000 1.288 68 A HN -0.019 nan 8.150 nan 0.000 0.472 69 T N 1.667 116.121 114.554 -0.168 0.000 3.293 69 T HA 0.437 4.787 4.350 0.000 0.000 0.320 69 T C -0.720 174.015 174.700 0.057 0.000 0.995 69 T CA -0.251 61.804 62.100 -0.076 0.000 1.041 69 T CB 0.399 69.201 68.868 -0.109 0.000 1.058 69 T HN 0.503 nan 8.240 nan 0.000 0.453 70 L N 3.284 124.663 121.223 0.261 0.000 2.379 70 L HA 0.863 5.203 4.340 0.000 0.000 0.269 70 L C 0.660 177.611 176.870 0.134 0.000 1.084 70 L CA -0.742 54.182 54.840 0.141 0.000 0.802 70 L CB 1.461 43.604 42.059 0.139 0.000 1.175 70 L HN 0.792 nan 8.230 nan 0.000 0.448 71 T N -1.226 113.416 114.554 0.147 0.000 2.769 71 T HA 0.817 5.167 4.350 0.000 0.000 0.306 71 T C -0.987 173.848 174.700 0.225 0.000 1.400 71 T CA -0.755 61.430 62.100 0.142 0.000 1.007 71 T CB 2.031 70.955 68.868 0.094 0.000 1.392 71 T HN 0.844 nan 8.240 nan 0.000 0.500 72 A N 0.161 123.093 122.820 0.186 0.000 2.594 72 A HA 0.807 5.127 4.320 0.000 0.000 0.291 72 A C -1.872 175.824 177.584 0.187 0.000 1.105 72 A CA -0.661 51.507 52.037 0.218 0.000 0.694 72 A CB 1.918 20.976 19.000 0.096 0.000 1.291 72 A HN 0.897 nan 8.150 nan 0.000 0.410 73 D N 0.654 121.182 120.400 0.215 0.000 2.389 73 D HA 0.261 4.901 4.640 0.000 0.000 0.256 73 D C 0.477 176.829 176.300 0.087 0.000 1.239 73 D CA -0.324 53.766 54.000 0.150 0.000 0.925 73 D CB 1.121 42.063 40.800 0.236 0.000 1.145 73 D HN 0.547 nan 8.370 nan 0.000 0.542 74 K N 0.634 121.058 120.400 0.039 0.000 2.034 74 K HA -0.202 4.118 4.320 0.000 0.000 0.214 74 K C 2.085 178.695 176.600 0.017 0.000 1.051 74 K CA 2.038 58.335 56.287 0.016 0.000 0.931 74 K CB 0.058 32.558 32.500 -0.000 0.000 0.715 74 K HN 0.434 nan 8.250 nan 0.000 0.446 75 S N 0.973 116.684 115.700 0.019 0.000 2.359 75 S HA -0.196 4.274 4.470 0.000 0.000 0.222 75 S C 2.087 176.700 174.600 0.022 0.000 1.038 75 S CA 1.997 60.207 58.200 0.016 0.000 1.051 75 S CB -0.733 62.476 63.200 0.014 0.000 0.944 75 S HN 0.372 nan 8.310 nan 0.000 0.433 76 S N 1.561 117.287 115.700 0.044 0.000 2.562 76 S HA 0.151 4.621 4.470 0.000 0.000 0.221 76 S C 0.973 175.594 174.600 0.034 0.000 0.975 76 S CA 0.546 58.776 58.200 0.050 0.000 0.918 76 S CB -0.862 62.395 63.200 0.096 0.000 0.772 76 S HN 1.661 nan 8.310 nan 0.000 0.531 77 S N -0.429 115.288 115.700 0.027 0.000 3.559 77 S HA -0.162 4.308 4.470 0.000 0.000 0.369 77 S C -0.071 174.510 174.600 -0.031 0.000 0.987 77 S CA 0.764 58.961 58.200 -0.004 0.000 1.187 77 S CB -2.840 60.343 63.200 -0.029 0.000 0.914 77 S HN 0.600 nan 8.310 nan 0.000 0.480 78 T N 1.625 116.172 114.554 -0.012 0.000 2.812 78 T HA 0.751 5.101 4.350 0.000 0.000 0.282 78 T C 0.157 174.681 174.700 -0.292 0.000 0.990 78 T CA 0.050 62.032 62.100 -0.197 0.000 0.960 78 T CB 1.747 70.454 68.868 -0.269 0.000 0.948 78 T HN 1.058 nan 8.240 nan 0.000 0.438 79 A N 3.265 125.896 122.820 -0.315 0.000 2.301 79 A HA 0.801 5.122 4.320 0.000 0.000 0.298 79 A C -0.907 176.555 177.584 -0.202 0.000 1.185 79 A CA -0.471 51.515 52.037 -0.085 0.000 0.830 79 A CB 0.009 19.039 19.000 0.051 0.000 1.112 79 A HN 0.714 nan 8.150 nan 0.000 0.508 80 F N 1.158 121.230 119.950 0.203 0.000 2.508 80 F HA 0.626 5.153 4.527 0.000 0.000 0.325 80 F C 0.166 175.895 175.800 -0.118 0.000 1.090 80 F CA -0.517 57.525 58.000 0.071 0.000 0.945 80 F CB 2.268 41.268 39.000 -0.001 0.000 1.156 80 F HN 0.535 nan 8.300 nan 0.000 0.463 81 M N 3.274 122.699 119.600 -0.291 0.000 2.134 81 M HA 0.398 4.878 4.480 0.000 0.000 0.310 81 M C -1.309 174.758 176.300 -0.389 0.000 0.966 81 M CA -0.834 54.100 55.300 -0.610 0.000 0.922 81 M CB 1.455 33.133 32.600 -1.537 0.000 1.537 81 M HN 0.643 nan 8.290 nan 0.000 0.424 82 Q N 5.336 124.985 119.800 -0.252 0.000 2.421 82 Q HA 0.475 4.815 4.340 0.000 0.000 0.242 82 Q C -1.949 173.917 176.000 -0.223 0.000 1.024 82 Q CA -0.024 55.661 55.803 -0.196 0.000 0.891 82 Q CB 0.502 29.164 28.738 -0.127 0.000 1.222 82 Q HN 0.823 nan 8.270 nan 0.000 0.483 83 L N 2.884 123.954 121.223 -0.254 0.000 2.292 83 L HA 0.554 4.894 4.340 0.000 0.000 0.284 83 L C 0.014 176.789 176.870 -0.160 0.000 1.065 83 L CA -0.595 54.103 54.840 -0.236 0.000 0.806 83 L CB 1.269 43.138 42.059 -0.316 0.000 1.175 83 L HN 0.727 nan 8.230 nan 0.000 0.431 84 S N 0.344 115.968 115.700 -0.126 0.000 2.568 84 S HA 0.496 4.966 4.470 0.000 0.000 0.293 84 S C 0.089 174.649 174.600 -0.068 0.000 1.089 84 S CA -0.632 57.514 58.200 -0.092 0.000 0.945 84 S CB 1.868 65.016 63.200 -0.087 0.000 1.077 84 S HN 0.587 nan 8.310 nan 0.000 0.485 85 S N 0.846 116.516 115.700 -0.050 0.000 3.631 85 S HA -0.120 4.350 4.470 0.000 0.000 0.366 85 S C 0.365 174.950 174.600 -0.024 0.000 0.993 85 S CA 0.513 58.693 58.200 -0.033 0.000 1.167 85 S CB -2.107 61.074 63.200 -0.031 0.000 0.909 85 S HN 0.681 nan 8.310 nan 0.000 0.478 86 L N 0.796 122.004 121.223 -0.025 0.000 2.476 86 L HA 0.491 4.831 4.340 0.000 0.000 0.264 86 L C 1.171 178.046 176.870 0.008 0.000 1.224 86 L CA 0.255 55.090 54.840 -0.008 0.000 0.821 86 L CB 0.202 42.254 42.059 -0.011 0.000 1.101 86 L HN 0.561 nan 8.230 nan 0.000 0.488 87 T N -4.172 110.396 114.554 0.022 0.000 2.754 87 T HA 0.184 4.534 4.350 0.000 0.000 0.296 87 T C 0.793 175.516 174.700 0.038 0.000 1.205 87 T CA -0.134 61.982 62.100 0.027 0.000 1.009 87 T CB 1.175 70.055 68.868 0.021 0.000 1.368 87 T HN 0.611 nan 8.240 nan 0.000 0.509 88 S N 0.332 116.056 115.700 0.039 0.000 2.407 88 S HA -0.281 4.189 4.470 0.000 0.000 0.235 88 S C 1.630 176.251 174.600 0.036 0.000 1.036 88 S CA 1.951 60.178 58.200 0.045 0.000 1.013 88 S CB -1.115 62.110 63.200 0.042 0.000 0.820 88 S HN 0.955 nan 8.310 nan 0.000 0.476 89 E N 1.289 121.505 120.200 0.028 0.000 2.208 89 E HA -0.131 4.219 4.350 0.000 0.000 0.193 89 E C 0.834 177.451 176.600 0.029 0.000 0.988 89 E CA 1.133 57.544 56.400 0.018 0.000 0.828 89 E CB -0.416 29.294 29.700 0.017 0.000 0.763 89 E HN 0.489 nan 8.360 nan 0.000 0.478 90 D N 1.146 121.580 120.400 0.055 0.000 2.349 90 D HA 0.038 4.678 4.640 0.000 0.000 0.224 90 D C -0.163 176.226 176.300 0.147 0.000 1.029 90 D CA 0.285 54.351 54.000 0.110 0.000 0.879 90 D CB 0.286 41.144 40.800 0.097 0.000 0.906 90 D HN 0.010 nan 8.370 nan 0.000 0.528 91 S N 0.624 116.371 115.700 0.078 0.000 2.455 91 S HA 0.543 5.013 4.470 0.000 0.000 0.278 91 S C 0.304 174.902 174.600 -0.003 0.000 1.216 91 S CA -0.414 57.827 58.200 0.067 0.000 1.055 91 S CB 1.378 64.609 63.200 0.052 0.000 0.939 91 S HN 0.354 nan 8.310 nan 0.000 0.494 92 A N 3.112 125.916 122.820 -0.027 0.000 2.428 92 A HA 0.599 4.919 4.320 0.000 0.000 0.304 92 A C -1.525 175.923 177.584 -0.227 0.000 1.085 92 A CA -0.720 51.211 52.037 -0.177 0.000 0.605 92 A CB 0.417 19.231 19.000 -0.310 0.000 1.393 92 A HN 0.504 nan 8.150 nan 0.000 0.541 93 V N 0.858 120.591 119.914 -0.301 0.000 2.407 93 V HA 0.465 4.586 4.120 0.000 0.000 0.278 93 V C -1.252 174.575 176.094 -0.445 0.000 1.037 93 V CA -0.008 62.104 62.300 -0.313 0.000 0.900 93 V CB 0.537 32.153 31.823 -0.345 0.000 0.983 93 V HN 0.616 nan 8.190 nan 0.000 0.459 94 Y N 4.438 124.640 120.300 -0.164 0.000 2.342 94 Y HA 0.559 5.109 4.550 0.000 0.000 0.338 94 Y C -0.163 175.733 175.900 -0.008 0.000 0.965 94 Y CA -0.457 57.649 58.100 0.010 0.000 1.159 94 Y CB 0.984 39.507 38.460 0.106 0.000 1.157 94 Y HN 0.526 nan 8.280 nan 0.000 0.486 95 Y N 1.921 122.410 120.300 0.316 0.000 2.403 95 Y HA 0.557 5.107 4.550 0.000 0.000 0.323 95 Y C 0.329 176.261 175.900 0.053 0.000 1.226 95 Y CA -1.220 57.018 58.100 0.231 0.000 1.235 95 Y CB 1.256 39.925 38.460 0.349 0.000 1.248 95 Y HN 0.656 nan 8.280 nan 0.000 0.489 96 c N 0.472 119.044 118.600 -0.048 0.000 2.547 96 c HA 1.009 5.579 4.570 0.000 0.000 0.313 96 c C -0.417 173.423 174.090 -0.416 0.000 1.191 96 c CA -0.897 55.048 56.329 -0.640 0.000 1.474 96 c CB 0.241 42.000 42.510 -1.251 0.000 2.081 96 c HN 1.018 nan 8.230 nan 0.000 0.476 97 A N 3.205 125.680 122.820 -0.575 0.000 2.469 97 A HA 0.932 5.252 4.320 0.000 0.000 0.299 97 A C -0.793 176.604 177.584 -0.312 0.000 1.098 97 A CA -0.743 50.931 52.037 -0.605 0.000 0.737 97 A CB 1.429 19.600 19.000 -1.381 0.000 1.312 97 A HN 1.095 nan 8.150 nan 0.000 0.414 98 R N 1.208 121.605 120.500 -0.171 0.000 2.393 98 R HA 0.462 4.802 4.340 0.000 0.000 0.310 98 R C -1.087 175.273 176.300 0.100 0.000 0.968 98 R CA -0.224 55.873 56.100 -0.005 0.000 0.867 98 R CB 1.119 31.407 30.300 -0.021 0.000 1.124 98 R HN 0.793 nan 8.270 nan 0.000 0.450 99 E N 4.199 124.530 120.200 0.219 0.000 2.176 99 E HA 0.187 4.537 4.350 0.000 0.000 0.267 99 E C 0.096 176.775 176.600 0.132 0.000 0.893 99 E CA -0.630 55.863 56.400 0.155 0.000 0.761 99 E CB 1.124 31.007 29.700 0.304 0.000 1.133 99 E HN 0.588 nan 8.360 nan 0.000 0.409 100 R N 2.243 122.735 120.500 -0.013 0.000 2.285 100 R HA -0.010 4.330 4.340 0.000 0.000 0.213 100 R C 1.092 177.445 176.300 0.088 0.000 1.068 100 R CA 0.980 57.118 56.100 0.065 0.000 1.004 100 R CB -0.062 30.257 30.300 0.031 0.000 0.873 100 R HN 0.821 nan 8.270 nan 0.000 0.467 101 G N 1.754 110.567 108.800 0.022 0.000 2.154 101 G HA2 -0.193 3.767 3.960 0.000 0.000 0.186 101 G HA3 -0.193 3.767 3.960 0.000 0.000 0.186 101 G C -0.143 174.679 174.900 -0.129 0.000 1.000 101 G CA 0.244 45.360 45.100 0.025 0.000 0.664 101 G HN 0.445 nan 8.290 nan 0.000 0.513 102 D N -0.696 119.552 120.400 -0.253 0.000 2.440 102 D HA 0.452 5.092 4.640 0.000 0.000 0.216 102 D C 1.756 177.864 176.300 -0.321 0.000 1.150 102 D CA 0.445 54.283 54.000 -0.270 0.000 0.832 102 D CB -0.053 40.609 40.800 -0.230 0.000 0.992 102 D HN 1.448 nan 8.370 nan 0.000 0.502 103 G N 0.028 108.594 108.800 -0.390 0.000 2.234 103 G HA2 -0.251 3.709 3.960 0.000 0.000 0.235 103 G HA3 -0.251 3.709 3.960 0.000 0.000 0.235 103 G C -0.012 174.596 174.900 -0.486 0.000 0.997 103 G CA 0.175 45.046 45.100 -0.381 0.000 0.623 103 G HN 0.523 nan 8.290 nan 0.000 0.514 104 Y N -0.612 119.458 120.300 -0.383 0.000 2.509 104 Y HA 0.781 5.331 4.550 0.000 0.000 0.341 104 Y C -0.168 175.487 175.900 -0.408 0.000 1.038 104 Y CA -3.248 54.573 58.100 -0.464 0.000 1.089 104 Y CB 0.836 39.166 38.460 -0.216 0.000 1.241 104 Y HN 0.022 nan 8.280 nan 0.000 0.468 105 F N 2.121 122.093 119.950 0.038 0.000 2.405 105 F HA 0.524 5.051 4.527 0.000 0.000 0.358 105 F C 1.171 177.024 175.800 0.087 0.000 1.151 105 F CA -0.371 57.533 58.000 -0.160 0.000 1.161 105 F CB 1.057 39.721 39.000 -0.560 0.000 1.245 105 F HN 0.899 nan 8.300 nan 0.000 0.545 106 A N 3.112 126.100 122.820 0.279 0.000 1.872 106 A HA 0.090 4.410 4.320 0.000 0.000 0.214 106 A C 0.746 178.483 177.584 0.255 0.000 1.187 106 A CA 1.369 53.590 52.037 0.308 0.000 0.614 106 A CB -0.202 18.969 19.000 0.285 0.000 0.826 106 A HN 0.534 nan 8.150 nan 0.000 0.442 107 V N -5.837 114.167 119.914 0.150 0.000 2.876 107 V HA 0.774 4.894 4.120 0.000 0.000 0.312 107 V C -1.348 174.793 176.094 0.078 0.000 1.085 107 V CA -1.396 61.019 62.300 0.192 0.000 0.945 107 V CB 1.171 33.067 31.823 0.122 0.000 1.017 107 V HN 0.396 nan 8.190 nan 0.000 0.428 108 W N 1.243 122.541 121.300 -0.003 0.000 2.820 108 W HA 0.876 5.536 4.660 0.000 0.000 0.350 108 W C 0.667 177.186 176.519 -0.000 0.000 1.116 108 W CA -0.210 57.114 57.345 -0.034 0.000 1.146 108 W CB 1.780 31.182 29.460 -0.097 0.000 1.433 108 W HN 1.010 nan 8.180 nan 0.000 0.561 109 G N -0.066 108.897 108.800 0.271 0.000 2.557 109 G HA2 0.475 4.435 3.960 0.000 0.000 0.292 109 G HA3 0.475 4.435 3.960 0.000 0.000 0.292 109 G C 0.330 175.399 174.900 0.282 0.000 1.237 109 G CA -0.197 45.013 45.100 0.182 0.000 0.978 109 G HN 0.706 nan 8.290 nan 0.000 0.498 110 A N -1.271 121.655 122.820 0.177 0.000 2.238 110 A HA 0.542 4.862 4.320 0.000 0.000 0.208 110 A C 1.478 179.142 177.584 0.134 0.000 1.177 110 A CA 1.277 53.420 52.037 0.176 0.000 0.804 110 A CB -1.039 18.006 19.000 0.074 0.000 0.823 110 A HN 2.523 nan 8.150 nan 0.000 0.482 111 G N -1.872 106.972 108.800 0.073 0.000 2.814 111 G HA2 0.002 3.962 3.960 0.000 0.000 0.677 111 G HA3 0.002 3.962 3.960 0.000 0.000 0.677 111 G C -0.374 174.442 174.900 -0.140 0.000 1.429 111 G CA -0.263 44.685 45.100 -0.253 0.000 0.868 111 G HN 0.750 nan 8.290 nan 0.000 0.553 112 T N 1.571 116.060 114.554 -0.109 0.000 2.881 112 T HA 0.615 4.965 4.350 0.000 0.000 0.291 112 T C 0.307 174.990 174.700 -0.029 0.000 0.990 112 T CA 0.078 62.159 62.100 -0.032 0.000 0.976 112 T CB 1.386 70.284 68.868 0.050 0.000 0.970 112 T HN 0.871 nan 8.240 nan 0.000 0.438 113 T N 3.006 117.515 114.554 -0.074 0.000 2.814 113 T HA 0.397 4.747 4.350 0.000 0.000 0.297 113 T C 0.117 174.801 174.700 -0.025 0.000 0.956 113 T CA -0.453 61.602 62.100 -0.074 0.000 1.123 113 T CB 0.450 69.240 68.868 -0.129 0.000 0.902 113 T HN 0.323 nan 8.240 nan 0.000 0.528 114 V N 4.383 124.322 119.914 0.041 0.000 2.407 114 V HA 0.415 4.535 4.120 0.000 0.000 0.291 114 V C 0.274 176.392 176.094 0.040 0.000 1.018 114 V CA -0.754 61.583 62.300 0.062 0.000 0.842 114 V CB 1.790 33.715 31.823 0.169 0.000 0.996 114 V HN 0.987 nan 8.190 nan 0.000 0.426 115 T N 4.132 118.686 114.554 0.000 0.000 2.888 115 T HA 0.659 5.009 4.350 0.000 0.000 0.284 115 T C -0.457 174.278 174.700 0.059 0.000 1.017 115 T CA -0.503 61.605 62.100 0.014 0.000 1.022 115 T CB 1.963 70.789 68.868 -0.070 0.000 1.013 115 T HN 0.324 nan 8.240 nan 0.000 0.465 116 V N 3.236 123.206 119.914 0.092 0.000 2.398 116 V HA 0.702 4.822 4.120 0.000 0.000 0.282 116 V C -0.205 175.964 176.094 0.126 0.000 1.014 116 V CA -0.539 61.817 62.300 0.094 0.000 0.838 116 V CB 0.646 32.508 31.823 0.067 0.000 1.018 116 V HN 1.130 nan 8.190 nan 0.000 0.432 117 S N 2.512 118.306 115.700 0.155 0.000 2.661 117 S HA 0.448 4.918 4.470 0.000 0.000 0.268 117 S C 0.556 175.226 174.600 0.117 0.000 1.162 117 S CA 0.106 58.395 58.200 0.148 0.000 0.817 117 S CB 1.708 65.044 63.200 0.228 0.000 1.141 117 S HN 0.667 nan 8.310 nan 0.000 0.477 118 S N 0.303 116.040 115.700 0.061 0.000 2.503 118 S HA 0.472 4.942 4.470 0.000 0.000 0.217 118 S C 1.061 175.668 174.600 0.012 0.000 0.999 118 S CA 0.179 58.399 58.200 0.033 0.000 0.914 118 S CB -0.711 62.493 63.200 0.006 0.000 0.782 118 S HN 1.453 nan 8.310 nan 0.000 0.520 119 A N 3.148 125.942 122.820 -0.043 0.000 2.567 119 A HA 0.241 4.561 4.320 0.000 0.000 0.240 119 A C 0.453 178.009 177.584 -0.047 0.000 1.053 119 A CA 0.046 51.959 52.037 -0.206 0.000 0.755 119 A CB 0.084 18.634 19.000 -0.749 0.000 0.978 119 A HN 0.202 nan 8.150 nan 0.000 0.507 120 K N 2.161 122.531 120.400 -0.050 0.000 2.295 120 K HA 0.206 4.526 4.320 0.000 0.000 0.270 120 K C 0.474 177.184 176.600 0.183 0.000 1.011 120 K CA 0.091 56.417 56.287 0.066 0.000 0.953 120 K CB 0.369 32.884 32.500 0.025 0.000 0.956 120 K HN 0.727 nan 8.250 nan 0.000 0.477 121 T N 1.625 116.314 114.554 0.227 0.000 2.928 121 T HA 0.098 4.448 4.350 0.000 0.000 0.305 121 T C 0.502 175.317 174.700 0.192 0.000 1.035 121 T CA 0.266 62.532 62.100 0.277 0.000 1.145 121 T CB 0.310 69.295 68.868 0.195 0.000 0.963 121 T HN 0.590 nan 8.240 nan 0.000 0.545 122 T N 3.946 118.624 114.554 0.207 0.000 3.237 122 T HA 0.430 4.780 4.350 0.000 0.000 0.319 122 T C -3.033 171.644 174.700 -0.038 0.000 1.037 122 T CA -1.801 60.355 62.100 0.093 0.000 1.048 122 T CB 1.595 70.529 68.868 0.109 0.000 1.081 122 T HN 0.271 nan 8.240 nan 0.000 0.455 123 P HA 0.313 nan 4.420 nan 0.000 0.270 123 P C -2.651 174.543 177.300 -0.177 0.000 1.223 123 P CA -1.082 61.829 63.100 -0.316 0.000 0.785 123 P CB -0.111 31.487 31.700 -0.169 0.000 0.923 124 P HA 0.183 nan 4.420 nan 0.000 0.281 124 P C -0.760 176.491 177.300 -0.081 0.000 1.264 124 P CA -0.413 62.679 63.100 -0.013 0.000 0.824 124 P CB 0.797 32.491 31.700 -0.010 0.000 1.092 125 S N 0.095 115.724 115.700 -0.118 0.000 2.456 125 S HA 0.376 4.846 4.470 0.000 0.000 0.316 125 S C -0.169 174.100 174.600 -0.552 0.000 1.089 125 S CA -0.603 57.391 58.200 -0.343 0.000 1.101 125 S CB 0.754 63.726 63.200 -0.380 0.000 0.995 125 S HN 0.184 nan 8.310 nan 0.000 0.468 126 V N 4.763 124.392 119.914 -0.476 0.000 2.370 126 V HA 0.449 4.569 4.120 0.000 0.000 0.279 126 V C -1.219 174.678 176.094 -0.329 0.000 1.029 126 V CA -0.610 61.483 62.300 -0.345 0.000 0.870 126 V CB 0.071 31.797 31.823 -0.160 0.000 0.984 126 V HN 0.754 nan 8.190 nan 0.000 0.451 127 Y N 5.070 125.403 120.300 0.056 0.000 2.429 127 Y HA 0.619 5.169 4.550 -0.000 0.000 0.342 127 Y C -2.279 173.667 175.900 0.077 0.000 1.004 127 Y CA -3.234 54.901 58.100 0.060 0.000 1.075 127 Y CB 1.457 39.952 38.460 0.058 0.000 1.214 127 Y HN 0.441 nan 8.280 nan 0.000 0.455 128 P HA 0.372 nan 4.420 nan 0.000 0.274 128 P C -1.076 176.331 177.300 0.177 0.000 1.256 128 P CA -0.315 62.901 63.100 0.194 0.000 0.795 128 P CB 0.811 32.618 31.700 0.178 0.000 1.038 129 L N 0.198 121.513 121.223 0.154 0.000 2.470 129 L HA 0.766 5.106 4.340 0.000 0.000 0.268 129 L C -0.819 176.090 176.870 0.066 0.000 0.964 129 L CA -0.651 54.253 54.840 0.108 0.000 0.839 129 L CB 2.080 44.206 42.059 0.112 0.000 1.276 129 L HN 0.390 nan 8.230 nan 0.000 0.403 130 A N 3.574 126.434 122.820 0.067 0.000 2.517 130 A HA 0.842 5.163 4.320 0.000 0.000 0.297 130 A C -2.845 174.787 177.584 0.080 0.000 1.050 130 A CA -1.223 50.857 52.037 0.071 0.000 0.694 130 A CB 1.476 20.623 19.000 0.244 0.000 1.277 130 A HN 0.429 nan 8.150 nan 0.000 0.400 131 P HA 0.265 nan 4.420 nan 0.000 0.264 131 P C 0.732 178.087 177.300 0.092 0.000 1.183 131 P CA 0.704 63.847 63.100 0.071 0.000 0.763 131 P CB 0.609 32.362 31.700 0.089 0.000 0.807 132 G N 1.203 110.040 108.800 0.062 0.000 2.614 132 G HA2 0.026 3.986 3.960 0.000 0.000 0.239 132 G HA3 0.026 3.986 3.960 0.000 0.000 0.239 132 G C 1.248 176.183 174.900 0.058 0.000 1.240 132 G CA -0.215 44.918 45.100 0.056 0.000 0.842 132 G HN 0.465 nan 8.290 nan 0.000 0.584 133 S N 0.277 116.007 115.700 0.050 0.000 2.465 133 S HA -0.069 4.401 4.470 0.000 0.000 0.241 133 S C 2.286 176.908 174.600 0.036 0.000 1.000 133 S CA 1.635 59.861 58.200 0.044 0.000 0.964 133 S CB -0.236 62.983 63.200 0.033 0.000 0.763 133 S HN 0.864 nan 8.310 nan 0.000 0.512 134 A N 0.095 122.934 122.820 0.032 0.000 2.220 134 A HA 0.695 5.015 4.320 0.000 0.000 0.211 134 A C 0.970 178.571 177.584 0.028 0.000 1.176 134 A CA 0.430 52.483 52.037 0.026 0.000 0.834 134 A CB -0.382 18.630 19.000 0.020 0.000 0.868 134 A HN 0.592 nan 8.150 nan 0.000 0.488 135 A N 0.347 123.188 122.820 0.035 0.000 2.488 135 A HA 0.412 4.732 4.320 0.000 0.000 0.249 135 A C 0.169 177.776 177.584 0.038 0.000 1.083 135 A CA 0.010 52.068 52.037 0.035 0.000 0.768 135 A CB -0.045 18.979 19.000 0.039 0.000 1.017 135 A HN 0.346 nan 8.150 nan 0.000 0.496 136 Q N 2.335 122.153 119.800 0.030 0.000 2.360 136 Q HA 0.397 4.737 4.340 0.000 0.000 0.254 136 Q C 0.065 176.084 176.000 0.032 0.000 0.975 136 Q CA -0.018 55.803 55.803 0.030 0.000 0.912 136 Q CB 0.372 29.123 28.738 0.022 0.000 1.212 136 Q HN 0.771 nan 8.270 nan 0.000 0.452 137 T N 2.109 116.688 114.554 0.042 0.000 2.899 137 T HA 0.420 4.770 4.350 0.000 0.000 0.295 137 T C 0.401 175.121 174.700 0.032 0.000 1.033 137 T CA -0.686 61.440 62.100 0.043 0.000 1.084 137 T CB 0.706 69.617 68.868 0.070 0.000 0.979 137 T HN 0.750 nan 8.240 nan 0.000 0.532 138 N N 0.286 119.000 118.700 0.024 0.000 3.254 138 N HA 0.182 4.922 4.740 0.000 0.000 0.344 138 N C 1.697 177.217 175.510 0.018 0.000 1.417 138 N CA -0.068 52.993 53.050 0.018 0.000 0.646 138 N CB -0.149 38.345 38.487 0.012 0.000 1.493 138 N HN 0.564 nan 8.380 nan 0.000 0.547 139 S N -0.762 114.945 115.700 0.011 0.000 2.420 139 S HA -0.076 4.394 4.470 0.000 0.000 0.237 139 S C 0.743 175.348 174.600 0.008 0.000 1.023 139 S CA 0.982 59.188 58.200 0.009 0.000 0.991 139 S CB -0.700 62.502 63.200 0.004 0.000 0.792 139 S HN 0.597 nan 8.310 nan 0.000 0.488 140 M N 0.171 119.772 119.600 0.002 0.000 2.520 140 M HA 0.650 5.130 4.480 0.000 0.000 0.280 140 M C -1.101 175.188 176.300 -0.019 0.000 1.232 140 M CA -0.928 54.367 55.300 -0.009 0.000 0.892 140 M CB 1.963 34.546 32.600 -0.029 0.000 1.728 140 M HN -0.111 nan 8.290 nan 0.000 0.475 141 V N 0.805 120.698 119.914 -0.035 0.000 2.834 141 V HA 0.764 4.884 4.120 0.000 0.000 0.313 141 V C -0.751 175.247 176.094 -0.160 0.000 1.060 141 V CA 0.106 62.365 62.300 -0.068 0.000 0.989 141 V CB 2.210 34.012 31.823 -0.034 0.000 1.041 141 V HN 0.995 nan 8.190 nan 0.000 0.459 142 T N 6.870 121.318 114.554 -0.177 0.000 2.809 142 T HA 0.615 4.965 4.350 0.000 0.000 0.284 142 T C -0.509 174.023 174.700 -0.280 0.000 0.992 142 T CA -0.188 61.784 62.100 -0.213 0.000 0.957 142 T CB 0.772 69.573 68.868 -0.113 0.000 0.942 142 T HN 0.571 nan 8.240 nan 0.000 0.439 143 L N 1.720 122.708 121.223 -0.392 0.000 2.260 143 L HA 1.038 5.378 4.340 0.000 0.000 0.265 143 L C 0.619 177.331 176.870 -0.262 0.000 1.015 143 L CA -1.169 53.440 54.840 -0.386 0.000 0.826 143 L CB 1.891 43.590 42.059 -0.600 0.000 1.373 143 L HN 0.799 nan 8.230 nan 0.000 0.450 144 G N -0.861 107.909 108.800 -0.050 0.000 2.451 144 G HA2 0.498 4.458 3.960 0.000 0.000 0.292 144 G HA3 0.498 4.458 3.960 0.000 0.000 0.292 144 G C -1.925 173.202 174.900 0.379 0.000 1.427 144 G CA -0.301 44.922 45.100 0.206 0.000 0.792 144 G HN 0.961 nan 8.290 nan 0.000 0.498 145 c N -0.594 118.264 118.600 0.430 0.000 2.608 145 c HA 0.809 5.379 4.570 0.000 0.000 0.325 145 c C -0.726 173.484 174.090 0.201 0.000 1.147 145 c CA -1.130 55.353 56.329 0.256 0.000 1.359 145 c CB 0.508 43.099 42.510 0.134 0.000 1.912 145 c HN 1.256 nan 8.230 nan 0.000 0.466 146 L N 4.689 126.019 121.223 0.178 0.000 2.257 146 L HA 0.706 5.046 4.340 0.000 0.000 0.290 146 L C -0.367 176.560 176.870 0.095 0.000 1.044 146 L CA -0.091 54.851 54.840 0.170 0.000 0.810 146 L CB 1.124 43.315 42.059 0.220 0.000 1.193 146 L HN 0.704 nan 8.230 nan 0.000 0.425 147 V N 5.809 125.793 119.914 0.118 0.000 2.334 147 V HA 0.419 4.539 4.120 0.000 0.000 0.267 147 V C 0.219 176.422 176.094 0.182 0.000 1.040 147 V CA -0.498 61.872 62.300 0.118 0.000 0.866 147 V CB 0.542 32.477 31.823 0.187 0.000 1.019 147 V HN 0.805 nan 8.190 nan 0.000 0.468 148 K N 3.366 123.823 120.400 0.094 0.000 2.318 148 K HA 0.660 4.980 4.320 0.000 0.000 0.249 148 K C 0.532 177.187 176.600 0.091 0.000 0.942 148 K CA -0.083 56.264 56.287 0.100 0.000 0.808 148 K CB 1.808 34.396 32.500 0.147 0.000 1.189 148 K HN 0.926 nan 8.250 nan 0.000 0.428 149 G N 3.421 112.239 108.800 0.031 0.000 2.354 149 G HA2 -0.255 3.706 3.960 0.000 0.000 0.278 149 G HA3 -0.255 3.706 3.960 0.000 0.000 0.278 149 G C -0.956 174.017 174.900 0.122 0.000 0.953 149 G CA 1.099 46.218 45.100 0.032 0.000 1.346 149 G HN 0.605 nan 8.290 nan 0.000 0.467 150 Y N -1.003 119.389 120.300 0.154 0.000 2.638 150 Y HA 0.894 5.444 4.550 0.000 0.000 0.339 150 Y C -0.800 175.361 175.900 0.434 0.000 1.084 150 Y CA -3.613 54.589 58.100 0.170 0.000 1.068 150 Y CB 1.286 39.794 38.460 0.079 0.000 1.294 150 Y HN 0.593 nan 8.280 nan 0.000 0.480 151 F N 2.355 122.663 119.950 0.596 0.000 2.665 151 F HA 0.771 5.298 4.527 -0.000 0.000 0.308 151 F C -3.098 173.047 175.800 0.575 0.000 1.112 151 F CA -1.875 56.458 58.000 0.554 0.000 0.972 151 F CB 2.610 41.788 39.000 0.297 0.000 1.295 151 F HN 0.462 nan 8.300 nan 0.000 0.440 152 P HA 0.270 nan 4.420 nan 0.000 0.317 152 P C -1.162 176.027 177.300 -0.186 0.000 1.301 152 P CA -0.399 62.288 63.100 -0.688 0.000 0.799 152 P CB 1.158 32.285 31.700 -0.955 0.000 1.344 153 E N 0.599 120.561 120.200 -0.397 0.000 2.467 153 E HA 0.066 4.416 4.350 0.000 0.000 0.264 153 E C -1.797 174.602 176.600 -0.336 0.000 1.020 153 E CA -0.208 55.967 56.400 -0.375 0.000 0.945 153 E CB -0.467 28.942 29.700 -0.484 0.000 0.942 153 E HN 0.410 nan 8.360 nan 0.000 0.449 154 P HA 0.378 nan 4.420 nan 0.000 0.296 154 P C -1.166 175.903 177.300 -0.384 0.000 1.287 154 P CA -0.661 62.263 63.100 -0.294 0.000 0.995 154 P CB 1.771 33.347 31.700 -0.206 0.000 1.423 155 V N -3.620 116.106 119.914 -0.313 0.000 2.656 155 V HA 0.697 4.817 4.120 0.000 0.000 0.307 155 V C -0.485 175.505 176.094 -0.173 0.000 1.051 155 V CA -0.423 61.691 62.300 -0.309 0.000 0.893 155 V CB 1.298 32.852 31.823 -0.449 0.000 0.999 155 V HN 0.464 nan 8.190 nan 0.000 0.426 156 T N 3.807 118.270 114.554 -0.151 0.000 2.875 156 T HA 0.718 5.068 4.350 0.000 0.000 0.284 156 T C -0.413 174.218 174.700 -0.116 0.000 0.995 156 T CA -0.400 61.635 62.100 -0.109 0.000 1.060 156 T CB 1.578 70.387 68.868 -0.098 0.000 0.967 156 T HN 0.802 nan 8.240 nan 0.000 0.476 157 V N 3.608 123.459 119.914 -0.104 0.000 2.525 157 V HA 0.591 4.711 4.120 0.000 0.000 0.299 157 V C 0.159 176.142 176.094 -0.185 0.000 1.034 157 V CA -0.905 61.297 62.300 -0.164 0.000 0.863 157 V CB 1.758 33.509 31.823 -0.120 0.000 0.999 157 V HN 1.141 nan 8.190 nan 0.000 0.423 158 T N 0.098 114.480 114.554 -0.286 0.000 2.924 158 T HA 0.722 5.072 4.350 0.000 0.000 0.291 158 T C -1.281 173.155 174.700 -0.441 0.000 1.045 158 T CA -0.703 61.265 62.100 -0.220 0.000 1.015 158 T CB 1.895 70.697 68.868 -0.109 0.000 1.103 158 T HN 0.448 nan 8.240 nan 0.000 0.496 159 W N 1.502 122.787 121.300 -0.025 0.000 2.362 159 W HA 0.532 5.192 4.660 -0.000 0.000 0.316 159 W C 0.159 176.671 176.519 -0.013 0.000 1.024 159 W CA -0.468 56.864 57.345 -0.022 0.000 1.270 159 W CB 0.602 30.039 29.460 -0.038 0.000 1.273 159 W HN 0.787 nan 8.180 nan 0.000 0.424 160 N N 2.220 121.011 118.700 0.152 0.000 2.783 160 N HA -0.219 4.521 4.740 0.000 0.000 0.247 160 N C -0.006 175.536 175.510 0.054 0.000 1.089 160 N CA 1.562 54.675 53.050 0.105 0.000 0.690 160 N CB -1.623 36.943 38.487 0.133 0.000 0.991 160 N HN 0.520 nan 8.380 nan 0.000 0.552 161 S N -2.213 113.493 115.700 0.011 0.000 3.706 161 S HA -0.137 4.333 4.470 0.000 0.000 0.363 161 S C 1.403 176.010 174.600 0.012 0.000 0.999 161 S CA 1.816 60.013 58.200 -0.005 0.000 1.143 161 S CB -1.603 61.596 63.200 -0.002 0.000 0.902 161 S HN 1.536 nan 8.310 nan 0.000 0.476 162 G N -0.027 108.790 108.800 0.029 0.000 2.267 162 G HA2 -0.389 3.571 3.960 0.000 0.000 0.257 162 G HA3 -0.389 3.571 3.960 0.000 0.000 0.257 162 G C 1.048 175.976 174.900 0.046 0.000 0.998 162 G CA 0.952 46.074 45.100 0.037 0.000 0.620 162 G HN 1.767 nan 8.290 nan 0.000 0.529 163 S N -1.042 114.687 115.700 0.050 0.000 2.469 163 S HA 0.339 4.809 4.470 0.000 0.000 0.238 163 S C 0.815 175.446 174.600 0.052 0.000 0.998 163 S CA 1.387 59.614 58.200 0.045 0.000 0.957 163 S CB 0.267 63.494 63.200 0.045 0.000 0.764 163 S HN 1.107 nan 8.310 nan 0.000 0.514 164 L N 1.264 122.535 121.223 0.080 0.000 2.342 164 L HA 0.608 4.948 4.340 0.000 0.000 0.276 164 L C 0.198 177.111 176.870 0.072 0.000 0.997 164 L CA -0.030 54.852 54.840 0.070 0.000 0.838 164 L CB 1.688 43.808 42.059 0.101 0.000 1.224 164 L HN 0.069 nan 8.230 nan 0.000 0.416 165 S N 0.260 115.972 115.700 0.020 0.000 2.619 165 S HA 0.211 4.681 4.470 0.000 0.000 0.238 165 S C 0.525 175.097 174.600 -0.047 0.000 1.068 165 S CA -0.162 58.042 58.200 0.007 0.000 0.926 165 S CB 0.423 63.628 63.200 0.008 0.000 0.864 165 S HN 0.588 nan 8.310 nan 0.000 0.493 166 S N 1.524 117.187 115.700 -0.061 0.000 2.531 166 S HA 0.461 4.931 4.470 0.000 0.000 0.279 166 S C 0.980 175.484 174.600 -0.161 0.000 1.305 166 S CA 0.378 58.524 58.200 -0.090 0.000 1.058 166 S CB 0.639 63.799 63.200 -0.066 0.000 0.899 166 S HN 0.767 nan 8.310 nan 0.000 0.493 167 G N 1.853 110.531 108.800 -0.204 0.000 2.289 167 G HA2 -0.179 3.781 3.960 0.000 0.000 0.280 167 G HA3 -0.179 3.781 3.960 0.000 0.000 0.280 167 G C -0.339 174.268 174.900 -0.488 0.000 1.089 167 G CA -0.207 44.699 45.100 -0.324 0.000 0.939 167 G HN 0.727 nan 8.290 nan 0.000 0.499 168 V N 2.503 122.125 119.914 -0.488 0.000 2.443 168 V HA 0.525 4.645 4.120 0.000 0.000 0.293 168 V C -0.404 175.454 176.094 -0.394 0.000 1.021 168 V CA -1.128 60.922 62.300 -0.417 0.000 0.848 168 V CB 1.643 33.382 31.823 -0.141 0.000 0.998 168 V HN 0.441 nan 8.190 nan 0.000 0.424 169 H N 2.393 121.379 119.070 -0.140 0.000 2.505 169 H HA 0.561 5.117 4.556 0.000 0.000 0.338 169 H C -0.456 174.677 175.328 -0.325 0.000 1.057 169 H CA -0.661 55.203 56.048 -0.306 0.000 1.202 169 H CB 2.106 31.582 29.762 -0.476 0.000 1.466 169 H HN 0.493 nan 8.280 nan 0.000 0.499 170 T N 4.975 119.405 114.554 -0.206 0.000 3.064 170 T HA 0.228 4.578 4.350 0.000 0.000 0.367 170 T C 0.185 174.798 174.700 -0.145 0.000 1.202 170 T CA -0.634 61.416 62.100 -0.082 0.000 1.133 170 T CB -0.485 68.408 68.868 0.041 0.000 1.074 170 T HN 0.202 nan 8.240 nan 0.000 0.519 171 F N 2.930 122.952 119.950 0.121 0.000 2.629 171 F HA 0.233 4.760 4.527 -0.000 0.000 0.369 171 F C -1.575 174.277 175.800 0.085 0.000 1.125 171 F CA -1.784 56.269 58.000 0.088 0.000 1.330 171 F CB -0.443 38.605 39.000 0.081 0.000 1.071 171 F HN 0.284 nan 8.300 nan 0.000 0.595 172 P HA 0.124 nan 4.420 nan 0.000 0.267 172 P C -0.605 176.805 177.300 0.183 0.000 1.200 172 P CA -0.160 63.036 63.100 0.161 0.000 0.772 172 P CB 0.465 32.243 31.700 0.129 0.000 0.855 173 A N 2.424 125.342 122.820 0.163 0.000 2.366 173 A HA 0.457 4.777 4.320 0.000 0.000 0.250 173 A C -0.050 177.660 177.584 0.210 0.000 1.099 173 A CA -0.028 52.126 52.037 0.195 0.000 0.794 173 A CB -0.083 19.028 19.000 0.185 0.000 1.056 173 A HN 0.471 nan 8.150 nan 0.000 0.499 174 V N -1.152 118.886 119.914 0.206 0.000 2.623 174 V HA 0.635 4.756 4.120 0.000 0.000 0.304 174 V C -0.746 175.385 176.094 0.062 0.000 1.054 174 V CA -0.865 61.514 62.300 0.133 0.000 0.882 174 V CB 1.127 32.989 31.823 0.065 0.000 1.002 174 V HN 0.884 nan 8.190 nan 0.000 0.424 175 L N 3.855 125.070 121.223 -0.014 0.000 2.265 175 L HA 0.660 5.000 4.340 0.000 0.000 0.288 175 L C -0.153 176.619 176.870 -0.164 0.000 1.058 175 L CA 0.433 55.114 54.840 -0.266 0.000 0.809 175 L CB 1.063 42.931 42.059 -0.318 0.000 1.179 175 L HN 1.016 nan 8.230 nan 0.000 0.429 176 Q N 3.233 122.923 119.800 -0.183 0.000 2.275 176 Q HA 0.290 4.630 4.340 0.000 0.000 0.266 176 Q C -0.001 175.916 176.000 -0.138 0.000 1.002 176 Q CA -0.297 55.436 55.803 -0.117 0.000 0.761 176 Q CB 1.462 30.155 28.738 -0.075 0.000 1.255 176 Q HN 0.766 nan 8.270 nan 0.000 0.446 177 S N 4.204 119.830 115.700 -0.123 0.000 3.549 177 S HA -0.174 4.296 4.470 0.000 0.000 0.366 177 S C -0.543 173.949 174.600 -0.179 0.000 1.012 177 S CA 1.343 59.466 58.200 -0.128 0.000 1.141 177 S CB -1.215 61.929 63.200 -0.094 0.000 0.910 177 S HN 1.015 nan 8.310 nan 0.000 0.471 178 D N -1.097 119.156 120.400 -0.244 0.000 2.947 178 D HA -0.165 4.475 4.640 0.000 0.000 0.224 178 D C -0.407 175.673 176.300 -0.365 0.000 1.132 178 D CA 1.551 55.319 54.000 -0.387 0.000 0.801 178 D CB -1.439 39.112 40.800 -0.416 0.000 1.097 178 D HN 0.684 nan 8.370 nan 0.000 0.431 179 L N 0.039 121.103 121.223 -0.265 0.000 2.543 179 L HA 0.375 4.715 4.340 0.000 0.000 0.265 179 L C -0.360 176.353 176.870 -0.262 0.000 0.945 179 L CA -0.949 53.803 54.840 -0.147 0.000 0.869 179 L CB 1.495 43.498 42.059 -0.094 0.000 1.294 179 L HN -0.152 nan 8.230 nan 0.000 0.405 180 Y N 0.870 121.046 120.300 -0.205 0.000 2.392 180 Y HA 0.677 5.227 4.550 -0.000 0.000 0.323 180 Y C 0.505 176.033 175.900 -0.620 0.000 1.291 180 Y CA -0.098 57.723 58.100 -0.466 0.000 1.345 180 Y CB 1.987 40.017 38.460 -0.718 0.000 1.320 180 Y HN 0.396 nan 8.280 nan 0.000 0.518 181 T N 2.543 116.974 114.554 -0.205 0.000 3.047 181 T HA 0.590 4.940 4.350 0.000 0.000 0.340 181 T C -1.825 172.923 174.700 0.081 0.000 1.421 181 T CA -0.787 61.270 62.100 -0.072 0.000 1.090 181 T CB 1.326 70.189 68.868 -0.008 0.000 1.292 181 T HN 0.543 nan 8.240 nan 0.000 0.480 182 L N -0.774 120.553 121.223 0.173 0.000 2.775 182 L HA 0.995 5.335 4.340 0.000 0.000 0.263 182 L C -1.049 175.963 176.870 0.237 0.000 1.017 182 L CA -0.685 54.288 54.840 0.222 0.000 0.891 182 L CB 1.645 43.864 42.059 0.266 0.000 1.482 182 L HN 0.528 nan 8.230 nan 0.000 0.410 183 S N -0.059 115.816 115.700 0.292 0.000 2.599 183 S HA 0.874 5.344 4.470 0.000 0.000 0.294 183 S C -1.080 173.788 174.600 0.446 0.000 1.094 183 S CA -0.621 57.770 58.200 0.318 0.000 0.931 183 S CB 1.851 65.202 63.200 0.252 0.000 1.093 183 S HN 0.893 nan 8.310 nan 0.000 0.488 184 S N 1.274 117.215 115.700 0.402 0.000 2.536 184 S HA 0.759 5.229 4.470 0.000 0.000 0.287 184 S C -0.949 173.924 174.600 0.455 0.000 1.101 184 S CA -0.568 57.885 58.200 0.422 0.000 0.950 184 S CB 1.045 64.499 63.200 0.423 0.000 1.056 184 S HN 0.824 nan 8.310 nan 0.000 0.481 185 S N 2.626 118.497 115.700 0.285 0.000 2.513 185 S HA 0.818 5.288 4.470 0.000 0.000 0.299 185 S C -0.902 173.497 174.600 -0.335 0.000 1.087 185 S CA -0.701 57.531 58.200 0.052 0.000 1.012 185 S CB 1.488 64.801 63.200 0.187 0.000 1.044 185 S HN 0.987 nan 8.310 nan 0.000 0.485 186 V N 1.990 121.501 119.914 -0.672 0.000 2.735 186 V HA 0.799 4.919 4.120 0.000 0.000 0.310 186 V C -1.018 174.741 176.094 -0.558 0.000 1.061 186 V CA -0.061 61.717 62.300 -0.871 0.000 0.913 186 V CB 2.201 33.045 31.823 -1.631 0.000 1.005 186 V HN 1.114 nan 8.190 nan 0.000 0.428 187 T N 6.047 120.349 114.554 -0.420 0.000 2.812 187 T HA 0.695 5.045 4.350 0.000 0.000 0.282 187 T C -0.583 173.980 174.700 -0.228 0.000 0.990 187 T CA -0.163 61.768 62.100 -0.281 0.000 0.960 187 T CB 1.291 70.044 68.868 -0.192 0.000 0.948 187 T HN 1.217 nan 8.240 nan 0.000 0.438 188 V N 1.796 121.597 119.914 -0.188 0.000 3.167 188 V HA 0.850 4.970 4.120 0.000 0.000 0.310 188 V C -3.162 172.898 176.094 -0.057 0.000 1.207 188 V CA -3.323 58.908 62.300 -0.115 0.000 1.059 188 V CB 1.800 33.560 31.823 -0.104 0.000 1.079 188 V HN 0.470 nan 8.190 nan 0.000 0.446 189 P HA 0.312 nan 4.420 nan 0.000 0.271 189 P C 0.688 178.019 177.300 0.051 0.000 1.216 189 P CA 0.289 63.397 63.100 0.012 0.000 0.776 189 P CB 1.058 32.769 31.700 0.017 0.000 0.881 190 S N 1.610 117.343 115.700 0.056 0.000 2.370 190 S HA -0.178 4.292 4.470 0.000 0.000 0.226 190 S C 1.935 176.603 174.600 0.114 0.000 1.033 190 S CA 2.046 60.307 58.200 0.100 0.000 1.011 190 S CB -0.849 62.397 63.200 0.075 0.000 0.852 190 S HN 0.686 nan 8.310 nan 0.000 0.457 191 S N 2.358 118.101 115.700 0.072 0.000 2.370 191 S HA -0.170 4.300 4.470 0.000 0.000 0.226 191 S C 2.075 176.718 174.600 0.072 0.000 1.033 191 S CA 1.514 59.749 58.200 0.057 0.000 1.011 191 S CB -0.942 62.280 63.200 0.037 0.000 0.852 191 S HN 0.665 nan 8.310 nan 0.000 0.457 192 S N -0.237 115.517 115.700 0.090 0.000 2.399 192 S HA -0.082 4.388 4.470 0.000 0.000 0.231 192 S C 0.426 175.134 174.600 0.181 0.000 1.022 192 S CA 0.291 58.555 58.200 0.108 0.000 0.983 192 S CB -0.854 62.403 63.200 0.096 0.000 0.803 192 S HN 0.706 nan 8.310 nan 0.000 0.480 193 W N 3.686 124.984 121.300 -0.003 0.000 2.251 193 W HA 0.447 5.108 4.660 0.001 0.000 0.329 193 W C -2.433 174.089 176.519 0.006 0.000 1.234 193 W CA -2.024 55.322 57.345 0.002 0.000 1.228 193 W CB 1.263 30.721 29.460 -0.004 0.000 1.135 193 W HN 0.033 nan 8.180 nan 0.000 0.576 194 P HA 0.029 nan 4.420 nan 0.000 0.276 194 P C 0.822 177.947 177.300 -0.292 0.000 1.585 194 P CA 0.197 62.725 63.100 -0.954 0.000 1.162 194 P CB 1.084 31.972 31.700 -1.353 0.000 1.556 195 S N 0.810 116.438 115.700 -0.120 0.000 2.368 195 S HA -0.077 4.393 4.470 0.000 0.000 0.225 195 S C 0.793 175.399 174.600 0.011 0.000 1.030 195 S CA 1.052 59.225 58.200 -0.045 0.000 0.999 195 S CB -0.361 62.830 63.200 -0.015 0.000 0.844 195 S HN 0.200 nan 8.310 nan 0.000 0.459 196 E N 2.102 122.345 120.200 0.071 0.000 2.073 196 E HA 0.225 4.575 4.350 0.000 0.000 0.269 196 E C -0.838 175.861 176.600 0.164 0.000 0.917 196 E CA -0.287 56.173 56.400 0.100 0.000 0.757 196 E CB 1.342 31.101 29.700 0.099 0.000 1.111 196 E HN 0.134 nan 8.360 nan 0.000 0.410 197 T N 2.163 116.797 114.554 0.133 0.000 2.849 197 T HA -0.008 4.342 4.350 0.000 0.000 0.289 197 T C -0.022 174.805 174.700 0.213 0.000 1.010 197 T CA 0.298 62.502 62.100 0.172 0.000 1.161 197 T CB 0.095 69.034 68.868 0.117 0.000 0.989 197 T HN 0.104 nan 8.240 nan 0.000 0.523 198 V N 4.578 124.667 119.914 0.292 0.000 2.376 198 V HA 0.553 4.673 4.120 0.000 0.000 0.287 198 V C 0.335 176.616 176.094 0.312 0.000 1.015 198 V CA -0.652 61.815 62.300 0.277 0.000 0.834 198 V CB 1.774 33.712 31.823 0.192 0.000 1.001 198 V HN 0.982 nan 8.190 nan 0.000 0.428 199 T N 4.171 118.893 114.554 0.279 0.000 2.907 199 T HA 0.534 4.884 4.350 0.000 0.000 0.292 199 T C -0.530 174.179 174.700 0.014 0.000 1.043 199 T CA -0.480 61.724 62.100 0.172 0.000 1.003 199 T CB 1.369 70.287 68.868 0.083 0.000 1.084 199 T HN 0.964 nan 8.240 nan 0.000 0.483 200 c N 4.130 122.554 118.600 -0.293 0.000 2.351 200 c HA 0.814 5.384 4.570 0.000 0.000 0.326 200 c C -0.446 173.366 174.090 -0.463 0.000 1.272 200 c CA -0.878 54.937 56.329 -0.856 0.000 1.650 200 c CB -0.853 40.781 42.510 -1.460 0.000 2.257 200 c HN 0.921 nan 8.230 nan 0.000 0.505 201 N N 2.791 121.233 118.700 -0.429 0.000 2.437 201 N HA 0.563 5.303 4.740 0.000 0.000 0.259 201 N C -1.061 174.303 175.510 -0.243 0.000 0.983 201 N CA -0.485 52.414 53.050 -0.252 0.000 0.937 201 N CB 1.812 40.195 38.487 -0.173 0.000 1.122 201 N HN 0.616 nan 8.380 nan 0.000 0.499 202 V N 1.343 121.145 119.914 -0.186 0.000 2.334 202 V HA 0.709 4.829 4.120 0.000 0.000 0.281 202 V C -0.203 175.821 176.094 -0.116 0.000 1.016 202 V CA -0.829 61.376 62.300 -0.158 0.000 0.832 202 V CB 0.936 32.671 31.823 -0.148 0.000 0.999 202 V HN 0.806 nan 8.190 nan 0.000 0.439 203 A N 3.972 126.726 122.820 -0.111 0.000 2.288 203 A HA 0.675 4.995 4.320 0.000 0.000 0.320 203 A C -0.531 177.003 177.584 -0.082 0.000 1.217 203 A CA -0.434 51.553 52.037 -0.083 0.000 0.840 203 A CB 0.548 19.498 19.000 -0.084 0.000 1.179 203 A HN 0.898 nan 8.150 nan 0.000 0.504 204 H N 4.638 123.609 119.070 -0.165 0.000 2.792 204 H HA 0.336 4.892 4.556 0.000 0.000 0.298 204 H C -2.518 172.731 175.328 -0.132 0.000 1.042 204 H CA -1.740 54.188 56.048 -0.201 0.000 1.300 204 H CB 2.007 31.627 29.762 -0.236 0.000 1.431 204 H HN 0.312 nan 8.280 nan 0.000 0.496 205 P HA -0.072 nan 4.420 nan 0.000 0.217 205 P C 1.272 178.489 177.300 -0.139 0.000 1.150 205 P CA 1.750 64.745 63.100 -0.176 0.000 0.832 205 P CB 0.193 31.776 31.700 -0.195 0.000 0.787 206 A N -0.353 122.295 122.820 -0.286 0.000 2.125 206 A HA -0.125 4.195 4.320 0.000 0.000 0.219 206 A C 2.014 179.677 177.584 0.132 0.000 1.156 206 A CA 2.064 54.059 52.037 -0.071 0.000 0.671 206 A CB -1.067 17.882 19.000 -0.084 0.000 0.794 206 A HN 0.352 nan 8.150 nan 0.000 0.459 207 S N -3.512 112.339 115.700 0.252 0.000 2.632 207 S HA 0.287 4.757 4.470 0.000 0.000 0.237 207 S C 0.511 175.165 174.600 0.089 0.000 1.037 207 S CA 0.756 59.057 58.200 0.167 0.000 1.009 207 S CB -0.053 63.224 63.200 0.128 0.000 0.974 207 S HN 0.719 nan 8.310 nan 0.000 0.544 208 S N 1.523 117.268 115.700 0.074 0.000 3.783 208 S HA -0.103 4.367 4.470 0.000 0.000 0.360 208 S C 0.052 174.666 174.600 0.023 0.000 1.006 208 S CA 0.832 59.049 58.200 0.028 0.000 1.115 208 S CB -2.331 60.879 63.200 0.017 0.000 0.893 208 S HN 1.263 nan 8.310 nan 0.000 0.475 209 T N -1.466 113.109 114.554 0.034 0.000 2.886 209 T HA 0.715 5.065 4.350 0.000 0.000 0.292 209 T C -1.012 173.682 174.700 -0.010 0.000 1.012 209 T CA -0.886 61.217 62.100 0.005 0.000 0.982 209 T CB 2.357 71.218 68.868 -0.012 0.000 1.018 209 T HN 0.331 nan 8.240 nan 0.000 0.451 210 K N 2.801 123.184 120.400 -0.027 0.000 2.613 210 K HA 0.581 4.901 4.320 0.000 0.000 0.248 210 K C -0.913 175.657 176.600 -0.050 0.000 0.959 210 K CA -0.816 55.444 56.287 -0.044 0.000 0.855 210 K CB 1.601 34.075 32.500 -0.043 0.000 1.143 210 K HN 0.768 nan 8.250 nan 0.000 0.437 211 V N -0.235 119.640 119.914 -0.065 0.000 2.815 211 V HA 0.640 4.760 4.120 0.000 0.000 0.314 211 V C -0.753 175.294 176.094 -0.078 0.000 1.064 211 V CA -0.705 61.557 62.300 -0.063 0.000 0.952 211 V CB 1.862 33.647 31.823 -0.064 0.000 1.020 211 V HN 0.654 nan 8.190 nan 0.000 0.439 212 D N 1.698 122.061 120.400 -0.061 0.000 2.384 212 D HA 0.760 5.400 4.640 0.000 0.000 0.250 212 D C -0.573 175.699 176.300 -0.046 0.000 1.029 212 D CA -0.430 53.531 54.000 -0.066 0.000 0.990 212 D CB 1.328 42.103 40.800 -0.041 0.000 1.175 212 D HN 0.582 nan 8.370 nan 0.000 0.532 213 K N 0.635 121.010 120.400 -0.041 0.000 2.557 213 K HA 0.324 4.644 4.320 0.000 0.000 0.261 213 K C -1.409 175.218 176.600 0.044 0.000 0.932 213 K CA -0.660 55.631 56.287 0.005 0.000 0.829 213 K CB 2.378 34.877 32.500 -0.002 0.000 1.358 213 K HN 0.376 nan 8.250 nan 0.000 0.430 214 K N 2.552 123.008 120.400 0.093 0.000 2.207 214 K HA 0.488 4.808 4.320 0.000 0.000 0.255 214 K C -0.652 176.068 176.600 0.201 0.000 0.941 214 K CA -0.760 55.614 56.287 0.146 0.000 0.825 214 K CB 0.972 33.550 32.500 0.129 0.000 1.119 214 K HN 0.327 nan 8.250 nan 0.000 0.430 215 I N 4.290 125.029 120.570 0.283 0.000 2.307 215 I HA 0.157 4.327 4.170 0.000 0.000 0.287 215 I C -0.512 175.924 176.117 0.532 0.000 1.054 215 I CA -0.342 61.158 61.300 0.334 0.000 1.218 215 I CB 1.212 39.354 38.000 0.238 0.000 1.398 215 I HN 0.276 nan 8.210 nan 0.000 0.475 216 V N 9.274 129.429 119.914 0.403 0.000 2.513 216 V HA 0.684 4.804 4.120 0.000 0.000 0.299 216 V C -2.063 174.226 176.094 0.325 0.000 1.035 216 V CA -2.100 60.379 62.300 0.299 0.000 0.889 216 V CB 1.952 33.853 31.823 0.130 0.000 0.988 216 V HN 0.593 nan 8.190 nan 0.000 0.440 217 P HA 0.049 nan 4.420 nan 0.000 0.265 217 P C -0.717 176.661 177.300 0.130 0.000 1.187 217 P CA 0.038 63.240 63.100 0.170 0.000 0.766 217 P CB 0.299 31.890 31.700 -0.183 0.000 0.820 218 R N 2.116 122.708 120.500 0.154 0.000 2.446 218 R HA 0.018 4.358 4.340 0.000 0.000 0.314 218 R C 0.785 177.119 176.300 0.056 0.000 1.003 218 R CA 0.269 56.428 56.100 0.098 0.000 1.018 218 R CB -0.518 29.837 30.300 0.092 0.000 0.945 218 R HN 0.612 nan 8.270 nan 0.000 0.419 219 D N 0.000 120.425 120.400 0.041 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.013 54.000 0.021 0.000 0.868 219 D CB 0.000 40.812 40.800 0.021 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683