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 2c0e_1_B DATA FIRST_RESID 24 DATA SEQUENCE CTGCVDLDEL SFEKTVERFP YSVVKFDIAY PYGEKHEAFT AFSKSAHKAT DATA SEQUENCE KDLLIATVGV KDYGELENKA LGDRYKVDDK NFPSIFLFKG NADEYVQLPS DATA SEQUENCE HVDVTLDNLK AFVSANTPLY IGRDGCIKEF NEVLKNYANI PDAEQLKLIE DATA SEQUENCE KLQAKQEQLT DPEQQQNARA YLIYMRKIHE VGYDFLEEET KRLLRLKAGK DATA SEQUENCE VTEAKKEELL RKLNILEVFR VHKV 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 24 C HA 0.000 nan 4.460 nan 0.000 0.325 24 C C 0.000 175.034 174.990 0.073 0.000 1.270 24 C CA 0.000 59.080 59.018 0.104 0.000 1.963 24 C CB 0.000 27.755 27.740 0.025 0.000 2.134 25 T N 1.501 116.080 114.554 0.041 0.000 2.752 25 T HA 0.497 4.848 4.350 0.000 0.000 0.295 25 T C 1.331 176.049 174.700 0.029 0.000 0.923 25 T CA 1.453 63.564 62.100 0.019 0.000 1.112 25 T CB 0.355 69.224 68.868 0.001 0.000 0.884 25 T HN 2.569 nan 8.240 nan 0.000 0.525 26 G N 2.143 110.946 108.800 0.005 0.000 2.176 26 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 26 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 26 G C 0.380 175.384 174.900 0.173 0.000 0.979 26 G CA -0.225 44.880 45.100 0.007 0.000 0.641 26 G HN 0.805 nan 8.290 nan 0.000 0.530 27 C N 1.552 120.924 119.300 0.120 0.000 2.325 27 C HA 0.599 5.059 4.460 0.000 0.000 0.347 27 C C 1.015 176.056 174.990 0.084 0.000 1.263 27 C CA -0.754 58.349 59.018 0.142 0.000 1.806 27 C CB 0.701 28.559 27.740 0.196 0.000 2.405 27 C HN 0.355 nan 8.230 nan 0.000 0.537 28 V N 3.973 123.919 119.914 0.053 0.000 2.372 28 V HA 0.087 4.207 4.120 0.000 0.000 0.261 28 V C 0.261 176.345 176.094 -0.015 0.000 1.055 28 V CA 0.221 62.524 62.300 0.004 0.000 0.930 28 V CB 0.705 32.505 31.823 -0.040 0.000 1.031 28 V HN 0.833 nan 8.190 nan 0.000 0.479 29 D N 5.066 125.455 120.400 -0.018 0.000 2.371 29 D HA 0.366 5.006 4.640 0.000 0.000 0.256 29 D C -0.418 175.849 176.300 -0.055 0.000 1.193 29 D CA 0.232 54.200 54.000 -0.052 0.000 0.881 29 D CB 0.542 41.306 40.800 -0.059 0.000 1.143 29 D HN 0.399 nan 8.370 nan 0.000 0.473 30 L N 3.302 124.485 121.223 -0.067 0.000 2.334 30 L HA 0.505 4.845 4.340 0.000 0.000 0.273 30 L C 0.105 176.959 176.870 -0.027 0.000 1.013 30 L CA -0.982 53.848 54.840 -0.017 0.000 0.816 30 L CB 1.696 43.785 42.059 0.051 0.000 1.278 30 L HN 0.482 nan 8.230 nan 0.000 0.431 31 D N -0.609 119.795 120.400 0.006 0.000 2.712 31 D HA 0.190 4.830 4.640 0.000 0.000 0.252 31 D C 0.474 176.787 176.300 0.022 0.000 1.123 31 D CA -0.610 53.378 54.000 -0.020 0.000 1.109 31 D CB 0.604 41.386 40.800 -0.030 0.000 1.313 31 D HN 0.474 nan 8.370 nan 0.000 0.629 32 E N -0.834 119.366 120.200 0.001 0.000 2.160 32 E HA -0.071 4.279 4.350 0.000 0.000 0.195 32 E C 1.882 178.512 176.600 0.050 0.000 0.991 32 E CA 0.928 57.338 56.400 0.017 0.000 0.810 32 E CB -0.105 29.594 29.700 -0.003 0.000 0.742 32 E HN 0.358 nan 8.360 nan 0.000 0.466 33 L N 0.258 121.504 121.223 0.039 0.000 2.209 33 L HA -0.045 4.295 4.340 0.000 0.000 0.207 33 L C 2.407 179.308 176.870 0.051 0.000 1.094 33 L CA 1.032 55.895 54.840 0.039 0.000 0.790 33 L CB -0.077 41.995 42.059 0.022 0.000 0.932 33 L HN 0.161 nan 8.230 nan 0.000 0.447 34 S N -1.435 114.300 115.700 0.057 0.000 2.502 34 S HA -0.027 4.443 4.470 0.000 0.000 0.215 34 S C 1.710 176.338 174.600 0.046 0.000 1.009 34 S CA -0.344 57.880 58.200 0.041 0.000 0.908 34 S CB -0.376 62.836 63.200 0.020 0.000 0.801 34 S HN 0.303 nan 8.310 nan 0.000 0.505 35 F N 3.106 123.022 119.950 -0.057 0.000 2.010 35 F HA -0.087 4.440 4.527 0.000 0.000 0.296 35 F C 2.524 178.266 175.800 -0.097 0.000 1.146 35 F CA 2.267 60.212 58.000 -0.092 0.000 1.181 35 F CB -0.541 38.406 39.000 -0.089 0.000 0.965 35 F HN 0.325 nan 8.300 nan 0.000 0.480 36 E N 0.513 120.756 120.200 0.071 0.000 2.051 36 E HA -0.246 4.104 4.350 0.000 0.000 0.192 36 E C 2.338 178.878 176.600 -0.100 0.000 0.991 36 E CA 1.998 58.377 56.400 -0.034 0.000 0.799 36 E CB -0.305 29.485 29.700 0.149 0.000 0.748 36 E HN 0.392 nan 8.360 nan 0.000 0.449 37 K N 0.088 120.469 120.400 -0.031 0.000 2.211 37 K HA -0.139 4.181 4.320 0.000 0.000 0.204 37 K C 2.042 178.624 176.600 -0.029 0.000 1.047 37 K CA 2.033 58.309 56.287 -0.020 0.000 0.935 37 K CB -1.232 31.271 32.500 0.005 0.000 0.728 37 K HN 0.284 nan 8.250 nan 0.000 0.452 38 T N -0.302 114.210 114.554 -0.070 0.000 2.939 38 T HA 0.015 4.365 4.350 0.000 0.000 0.254 38 T C 2.127 176.834 174.700 0.011 0.000 1.041 38 T CA 0.873 62.972 62.100 -0.002 0.000 1.142 38 T CB 0.082 68.913 68.868 -0.060 0.000 0.874 38 T HN 0.157 nan 8.240 nan 0.000 0.452 39 V N 2.014 121.771 119.914 -0.262 0.000 2.332 39 V HA -0.161 3.959 4.120 0.000 0.000 0.248 39 V C 2.358 178.406 176.094 -0.076 0.000 1.055 39 V CA 1.683 63.789 62.300 -0.323 0.000 1.038 39 V CB -0.540 30.805 31.823 -0.796 0.000 0.651 39 V HN 0.552 nan 8.190 nan 0.000 0.450 40 E N -0.695 119.466 120.200 -0.065 0.000 2.472 40 E HA -0.128 4.222 4.350 0.000 0.000 0.200 40 E C 2.085 178.692 176.600 0.012 0.000 1.046 40 E CA 0.257 56.653 56.400 -0.007 0.000 0.871 40 E CB 0.058 29.752 29.700 -0.011 0.000 0.806 40 E HN 0.330 nan 8.360 nan 0.000 0.533 41 R N -0.526 120.010 120.500 0.059 0.000 2.308 41 R HA 0.157 4.497 4.340 0.000 0.000 0.202 41 R C -0.257 175.944 176.300 -0.165 0.000 0.898 41 R CA 0.215 56.288 56.100 -0.046 0.000 1.046 41 R CB 0.412 30.680 30.300 -0.054 0.000 1.026 41 R HN 0.001 nan 8.270 nan 0.000 0.512 42 F N 0.331 120.236 119.950 -0.075 0.000 2.469 42 F HA 0.356 4.883 4.527 0.000 0.000 0.332 42 F C -1.267 174.457 175.800 -0.127 0.000 1.103 42 F CA -2.670 55.288 58.000 -0.070 0.000 0.979 42 F CB 1.465 40.444 39.000 -0.035 0.000 1.137 42 F HN -0.214 nan 8.300 nan 0.000 0.463 43 P HA -0.146 nan 4.420 nan 0.000 0.215 43 P C -0.946 175.889 177.300 -0.775 0.000 1.153 43 P CA 1.743 64.591 63.100 -0.420 0.000 0.853 43 P CB 0.069 31.481 31.700 -0.479 0.000 0.788 44 Y N -2.247 118.147 120.300 0.156 0.000 2.462 44 Y HA 0.576 5.126 4.550 0.000 0.000 0.346 44 Y C 0.159 176.138 175.900 0.130 0.000 0.976 44 Y CA -0.904 57.276 58.100 0.133 0.000 1.044 44 Y CB 1.668 40.178 38.460 0.083 0.000 1.230 44 Y HN -0.382 nan 8.280 nan 0.000 0.455 45 S N 1.512 117.398 115.700 0.310 0.000 2.557 45 S HA 0.587 5.057 4.470 0.000 0.000 0.291 45 S C -1.489 173.312 174.600 0.336 0.000 1.116 45 S CA -0.749 57.581 58.200 0.217 0.000 0.992 45 S CB 1.917 65.211 63.200 0.157 0.000 1.028 45 S HN 0.483 nan 8.310 nan 0.000 0.484 46 V N 4.788 124.885 119.914 0.306 0.000 2.448 46 V HA 0.751 4.871 4.120 0.000 0.000 0.295 46 V C -1.128 175.276 176.094 0.517 0.000 1.025 46 V CA -0.332 62.236 62.300 0.447 0.000 0.859 46 V CB 1.455 33.560 31.823 0.469 0.000 0.988 46 V HN 0.661 nan 8.190 nan 0.000 0.431 47 V N 6.694 126.938 119.914 0.549 0.000 2.487 47 V HA 0.480 4.600 4.120 0.000 0.000 0.298 47 V C -0.112 176.152 176.094 0.284 0.000 1.028 47 V CA -0.892 61.652 62.300 0.406 0.000 0.860 47 V CB 1.778 33.879 31.823 0.465 0.000 0.991 47 V HN 0.892 nan 8.190 nan 0.000 0.427 48 K N 4.061 124.354 120.400 -0.178 0.000 2.267 48 K HA 0.478 4.798 4.320 0.000 0.000 0.282 48 K C -1.254 175.193 176.600 -0.256 0.000 1.078 48 K CA -0.385 55.648 56.287 -0.422 0.000 0.903 48 K CB 0.383 32.109 32.500 -1.289 0.000 1.111 48 K HN 0.466 nan 8.250 nan 0.000 0.475 49 F N 3.045 122.901 119.950 -0.157 0.000 2.404 49 F HA 0.291 4.818 4.527 0.000 0.000 0.345 49 F C 0.627 176.073 175.800 -0.590 0.000 1.110 49 F CA 0.107 57.941 58.000 -0.276 0.000 1.130 49 F CB 1.060 40.023 39.000 -0.061 0.000 1.129 49 F HN 0.582 nan 8.300 nan 0.000 0.500 50 D N 1.003 120.895 120.400 -0.848 0.000 2.713 50 D HA 0.457 5.097 4.640 0.000 0.000 0.306 50 D C -0.408 175.314 176.300 -0.963 0.000 1.299 50 D CA -0.369 52.998 54.000 -1.055 0.000 0.823 50 D CB 1.431 41.951 40.800 -0.467 0.000 1.353 50 D HN 0.455 nan 8.370 nan 0.000 0.447 51 I N 0.708 120.969 120.570 -0.514 0.000 3.003 51 I HA 0.392 4.562 4.170 0.000 0.000 0.294 51 I C 1.882 177.851 176.117 -0.245 0.000 1.237 51 I CA 0.838 62.013 61.300 -0.209 0.000 1.417 51 I CB -0.690 37.289 38.000 -0.034 0.000 1.340 51 I HN 0.604 nan 8.210 nan 0.000 0.594 52 A N 2.857 125.552 122.820 -0.207 0.000 1.917 52 A HA -0.111 4.209 4.320 0.000 0.000 0.219 52 A C 1.149 178.390 177.584 -0.572 0.000 1.182 52 A CA 2.056 53.845 52.037 -0.415 0.000 0.633 52 A CB -0.661 18.069 19.000 -0.450 0.000 0.819 52 A HN 1.230 nan 8.150 nan 0.000 0.448 53 Y N 0.645 120.903 120.300 -0.071 0.000 2.915 53 Y HA 0.370 4.920 4.550 0.000 0.000 0.350 53 Y C -2.304 173.554 175.900 -0.070 0.000 1.061 53 Y CA -2.842 55.226 58.100 -0.054 0.000 1.179 53 Y CB 0.374 38.834 38.460 -0.000 0.000 1.180 53 Y HN 0.224 nan 8.280 nan 0.000 0.605 54 P HA 0.282 nan 4.420 nan 0.000 0.277 54 P C -1.057 176.003 177.300 -0.400 0.000 1.240 54 P CA -0.185 62.679 63.100 -0.394 0.000 0.798 54 P CB 1.319 32.624 31.700 -0.658 0.000 0.979 55 Y N -2.048 118.118 120.300 -0.224 0.000 2.713 55 Y HA 0.653 5.203 4.550 0.000 0.000 0.335 55 Y C -0.181 175.772 175.900 0.090 0.000 1.222 55 Y CA -0.510 57.596 58.100 0.010 0.000 1.061 55 Y CB 0.593 39.071 38.460 0.030 0.000 1.314 55 Y HN 0.953 nan 8.280 nan 0.000 0.453 56 G N -0.183 108.801 108.800 0.307 0.000 2.483 56 G HA2 0.310 4.270 3.960 0.000 0.000 0.521 56 G HA3 0.310 4.270 3.960 0.000 0.000 0.521 56 G C 0.245 175.228 174.900 0.139 0.000 1.278 56 G CA 0.457 45.661 45.100 0.173 0.000 0.965 56 G HN 1.585 nan 8.290 nan 0.000 0.504 57 E N -0.295 119.959 120.200 0.091 0.000 2.118 57 E HA -0.112 4.238 4.350 0.000 0.000 0.195 57 E C 2.270 178.919 176.600 0.082 0.000 0.992 57 E CA 2.226 58.674 56.400 0.081 0.000 0.804 57 E CB -0.464 29.270 29.700 0.057 0.000 0.741 57 E HN 0.764 nan 8.360 nan 0.000 0.458 58 K N -1.547 118.899 120.400 0.078 0.000 2.128 58 K HA 0.027 4.347 4.320 0.000 0.000 0.202 58 K C 2.351 179.039 176.600 0.146 0.000 1.050 58 K CA 0.838 57.175 56.287 0.083 0.000 0.966 58 K CB -0.103 32.424 32.500 0.045 0.000 0.759 58 K HN 0.501 nan 8.250 nan 0.000 0.454 59 H N 1.764 120.861 119.070 0.045 0.000 2.353 59 H HA -0.098 4.458 4.556 0.000 0.000 0.300 59 H C 1.850 177.272 175.328 0.157 0.000 1.090 59 H CA 1.877 57.976 56.048 0.084 0.000 1.327 59 H CB 0.111 29.896 29.762 0.039 0.000 1.383 59 H HN 0.008 nan 8.280 nan 0.000 0.508 60 E N -0.409 119.839 120.200 0.079 0.000 2.150 60 E HA -0.082 4.268 4.350 0.000 0.000 0.193 60 E C 2.484 179.110 176.600 0.044 0.000 0.985 60 E CA 0.697 57.116 56.400 0.032 0.000 0.814 60 E CB -0.695 29.053 29.700 0.080 0.000 0.752 60 E HN 0.725 nan 8.360 nan 0.000 0.466 61 A N -0.099 122.770 122.820 0.081 0.000 1.898 61 A HA -0.062 4.258 4.320 0.000 0.000 0.216 61 A C 1.981 179.646 177.584 0.135 0.000 1.181 61 A CA 1.411 53.501 52.037 0.089 0.000 0.620 61 A CB -0.669 18.379 19.000 0.079 0.000 0.819 61 A HN 0.450 nan 8.150 nan 0.000 0.442 62 F N 1.270 121.225 119.950 0.008 0.000 2.186 62 F HA -0.120 4.407 4.527 0.000 0.000 0.299 62 F C 2.538 178.386 175.800 0.080 0.000 1.090 62 F CA 2.082 60.126 58.000 0.073 0.000 1.307 62 F CB -0.463 38.560 39.000 0.038 0.000 1.019 62 F HN 0.205 nan 8.300 nan 0.000 0.489 63 T N 0.206 114.796 114.554 0.061 0.000 2.684 63 T HA -0.224 4.126 4.350 0.000 0.000 0.267 63 T C 2.202 176.879 174.700 -0.040 0.000 1.036 63 T CA 1.498 63.577 62.100 -0.036 0.000 1.148 63 T CB -0.779 68.031 68.868 -0.097 0.000 0.863 63 T HN 0.346 nan 8.240 nan 0.000 0.436 64 A N 0.981 123.796 122.820 -0.007 0.000 1.898 64 A HA 0.004 4.324 4.320 0.000 0.000 0.216 64 A C 2.020 179.583 177.584 -0.035 0.000 1.181 64 A CA 1.327 53.358 52.037 -0.009 0.000 0.620 64 A CB -0.958 18.054 19.000 0.020 0.000 0.819 64 A HN 0.504 nan 8.150 nan 0.000 0.442 65 F N 0.984 120.827 119.950 -0.179 0.000 2.161 65 F HA -0.147 4.380 4.527 0.000 0.000 0.300 65 F C 2.579 178.188 175.800 -0.320 0.000 1.089 65 F CA 1.679 59.521 58.000 -0.263 0.000 1.282 65 F CB -0.487 38.301 39.000 -0.353 0.000 1.010 65 F HN 0.227 nan 8.300 nan 0.000 0.485 66 S N 0.011 115.366 115.700 -0.575 0.000 2.370 66 S HA -0.237 4.233 4.470 0.000 0.000 0.226 66 S C 2.083 176.475 174.600 -0.346 0.000 1.033 66 S CA 1.841 59.707 58.200 -0.557 0.000 1.011 66 S CB -0.311 62.760 63.200 -0.214 0.000 0.852 66 S HN 0.539 nan 8.310 nan 0.000 0.457 67 K N 0.710 120.996 120.400 -0.191 0.000 2.062 67 K HA 0.064 4.384 4.320 0.000 0.000 0.205 67 K C 2.800 179.315 176.600 -0.142 0.000 1.051 67 K CA 1.335 57.568 56.287 -0.090 0.000 0.941 67 K CB -0.539 31.924 32.500 -0.061 0.000 0.719 67 K HN 0.457 nan 8.250 nan 0.000 0.440 68 S N 1.635 117.206 115.700 -0.214 0.000 2.356 68 S HA -0.095 4.375 4.470 0.000 0.000 0.223 68 S C 2.253 176.677 174.600 -0.292 0.000 1.032 68 S CA 1.593 59.672 58.200 -0.202 0.000 1.005 68 S CB -0.561 62.543 63.200 -0.161 0.000 0.867 68 S HN 0.281 nan 8.310 nan 0.000 0.449 69 A N 0.783 123.274 122.820 -0.548 0.000 1.883 69 A HA -0.175 4.145 4.320 0.000 0.000 0.217 69 A C 2.083 179.430 177.584 -0.394 0.000 1.186 69 A CA 1.890 53.570 52.037 -0.595 0.000 0.624 69 A CB -1.041 17.331 19.000 -1.046 0.000 0.822 69 A HN 0.673 nan 8.150 nan 0.000 0.444 70 H N -0.214 118.692 119.070 -0.274 0.000 2.387 70 H HA -0.077 4.479 4.556 0.000 0.000 0.299 70 H C 1.942 177.203 175.328 -0.110 0.000 1.099 70 H CA 1.828 57.781 56.048 -0.157 0.000 1.315 70 H CB -0.110 29.572 29.762 -0.133 0.000 1.380 70 H HN 0.539 nan 8.280 nan 0.000 0.513 71 K N -0.058 120.339 120.400 -0.005 0.000 2.217 71 K HA 0.044 4.364 4.320 0.000 0.000 0.202 71 K C 1.825 178.398 176.600 -0.045 0.000 1.051 71 K CA 0.811 57.083 56.287 -0.026 0.000 0.952 71 K CB 0.358 32.834 32.500 -0.041 0.000 0.736 71 K HN 0.138 nan 8.250 nan 0.000 0.453 72 A N 0.137 122.907 122.820 -0.084 0.000 2.390 72 A HA 0.113 4.434 4.320 0.000 0.000 0.232 72 A C 0.399 177.948 177.584 -0.057 0.000 1.233 72 A CA 0.117 52.105 52.037 -0.081 0.000 0.907 72 A CB 0.709 19.629 19.000 -0.134 0.000 0.967 72 A HN 0.084 nan 8.150 nan 0.000 0.512 73 T N -1.929 112.596 114.554 -0.048 0.000 2.916 73 T HA 0.553 4.903 4.350 0.000 0.000 0.305 73 T C 0.479 175.199 174.700 0.034 0.000 1.119 73 T CA 0.394 62.483 62.100 -0.019 0.000 1.008 73 T CB 1.715 70.543 68.868 -0.066 0.000 1.129 73 T HN 0.208 nan 8.240 nan 0.000 0.480 74 K N 0.535 120.973 120.400 0.064 0.000 2.391 74 K HA 0.476 4.796 4.320 0.000 0.000 0.197 74 K C 1.092 177.764 176.600 0.120 0.000 1.087 74 K CA 1.179 57.514 56.287 0.081 0.000 1.012 74 K CB -0.269 32.265 32.500 0.057 0.000 0.925 74 K HN 0.808 nan 8.250 nan 0.000 0.547 75 D N -0.339 120.155 120.400 0.157 0.000 2.520 75 D HA 0.452 5.092 4.640 0.000 0.000 0.223 75 D C 0.197 176.689 176.300 0.320 0.000 1.186 75 D CA 0.146 54.275 54.000 0.215 0.000 0.821 75 D CB 0.250 41.184 40.800 0.222 0.000 1.072 75 D HN 0.264 nan 8.370 nan 0.000 0.518 76 L N 0.902 122.271 121.223 0.243 0.000 2.313 76 L HA 0.699 5.039 4.340 0.000 0.000 0.283 76 L C -0.589 176.294 176.870 0.021 0.000 1.013 76 L CA -1.012 53.936 54.840 0.179 0.000 0.816 76 L CB 1.871 43.974 42.059 0.074 0.000 1.236 76 L HN 0.178 nan 8.230 nan 0.000 0.419 77 L N 6.276 127.402 121.223 -0.163 0.000 2.331 77 L HA 0.518 4.858 4.340 0.000 0.000 0.278 77 L C -0.817 175.906 176.870 -0.245 0.000 1.106 77 L CA 0.202 54.712 54.840 -0.550 0.000 0.824 77 L CB 0.516 41.878 42.059 -1.163 0.000 1.142 77 L HN 0.465 nan 8.230 nan 0.000 0.443 78 I N 5.350 125.799 120.570 -0.201 0.000 2.378 78 I HA 0.741 4.911 4.170 0.000 0.000 0.291 78 I C 0.057 176.220 176.117 0.077 0.000 0.992 78 I CA -0.451 60.830 61.300 -0.032 0.000 1.154 78 I CB 0.733 38.623 38.000 -0.184 0.000 1.315 78 I HN 0.808 nan 8.210 nan 0.000 0.448 79 A N 4.461 127.412 122.820 0.219 0.000 2.594 79 A HA 0.916 5.236 4.320 0.000 0.000 0.291 79 A C -0.433 177.214 177.584 0.105 0.000 1.105 79 A CA -0.508 51.596 52.037 0.113 0.000 0.694 79 A CB 2.006 20.981 19.000 -0.041 0.000 1.291 79 A HN 0.732 nan 8.150 nan 0.000 0.410 80 T N -1.798 112.738 114.554 -0.031 0.000 2.893 80 T HA 0.707 5.057 4.350 0.000 0.000 0.291 80 T C -1.077 173.452 174.700 -0.285 0.000 1.028 80 T CA -0.694 61.299 62.100 -0.179 0.000 0.995 80 T CB 1.453 70.248 68.868 -0.123 0.000 1.051 80 T HN 0.986 nan 8.240 nan 0.000 0.470 81 V N 1.739 121.347 119.914 -0.509 0.000 2.409 81 V HA 0.711 4.831 4.120 0.000 0.000 0.290 81 V C 0.649 176.438 176.094 -0.509 0.000 1.017 81 V CA -0.721 61.220 62.300 -0.598 0.000 0.841 81 V CB 1.526 32.680 31.823 -1.115 0.000 1.003 81 V HN 1.265 nan 8.190 nan 0.000 0.426 82 G N 3.659 112.238 108.800 -0.369 0.000 2.322 82 G HA2 0.570 4.530 3.960 0.000 0.000 0.309 82 G HA3 0.570 4.530 3.960 0.000 0.000 0.309 82 G C -0.844 173.897 174.900 -0.265 0.000 1.121 82 G CA -0.330 44.561 45.100 -0.349 0.000 0.886 82 G HN 0.535 nan 8.290 nan 0.000 0.447 83 V N 1.691 121.467 119.914 -0.231 0.000 2.409 83 V HA 0.717 4.837 4.120 0.000 0.000 0.291 83 V C 0.471 176.558 176.094 -0.011 0.000 1.020 83 V CA -0.953 61.304 62.300 -0.072 0.000 0.848 83 V CB 0.941 32.804 31.823 0.068 0.000 0.990 83 V HN 1.008 nan 8.190 nan 0.000 0.430 84 K N 1.301 121.701 120.400 0.001 0.000 2.183 84 K HA 0.655 4.975 4.320 0.000 0.000 0.274 84 K C 0.558 177.192 176.600 0.057 0.000 1.009 84 K CA 0.162 56.468 56.287 0.031 0.000 0.888 84 K CB 0.586 33.099 32.500 0.023 0.000 1.078 84 K HN 0.882 nan 8.250 nan 0.000 0.459 85 D N -0.319 120.124 120.400 0.073 0.000 2.096 85 D HA 0.270 4.910 4.640 0.000 0.000 0.207 85 D C 1.166 177.494 176.300 0.045 0.000 0.976 85 D CA 2.175 56.214 54.000 0.066 0.000 0.875 85 D CB -0.907 nan 40.800 nan 0.000 1.009 85 D HN 1.155 nan 8.370 nan 0.000 0.449 86 Y N -1.665 118.661 120.300 0.043 0.000 2.496 86 Y HA 0.585 5.135 4.550 0.000 0.000 0.325 86 Y C 1.868 177.789 175.900 0.034 0.000 1.271 86 Y CA -0.678 57.442 58.100 0.033 0.000 1.368 86 Y CB 0.400 nan 38.460 nan 0.000 1.415 86 Y HN 1.478 nan 8.280 nan 0.000 0.527 87 G N -1.284 107.532 108.800 0.028 0.000 2.496 87 G HA2 0.352 4.312 3.960 0.000 0.000 0.243 87 G HA3 0.352 4.312 3.960 0.000 0.000 0.243 87 G C -0.013 174.900 174.900 0.023 0.000 1.176 87 G CA 0.410 45.526 45.100 0.027 0.000 0.940 87 G HN 2.299 nan 8.290 nan 0.000 0.573 88 E N -0.472 119.742 120.200 0.023 0.000 2.044 88 E HA 0.764 5.114 4.350 0.000 0.000 0.282 88 E C 0.902 177.513 176.600 0.019 0.000 1.031 88 E CA 0.465 56.876 56.400 0.018 0.000 0.824 88 E CB 0.519 nan 29.700 nan 0.000 1.076 88 E HN 2.348 nan 8.360 nan 0.000 0.395 89 L N 1.768 123.001 121.223 0.017 0.000 2.416 89 L HA 0.674 5.014 4.340 0.000 0.000 0.243 89 L C 1.010 177.886 176.870 0.009 0.000 1.373 89 L CA 0.160 55.011 54.840 0.018 0.000 1.227 89 L CB -1.675 nan 42.059 nan 0.000 1.428 89 L HN 0.992 nan 8.230 nan 0.000 0.425 90 E N 1.309 121.509 120.200 0.000 0.000 2.608 90 E HA 0.168 4.518 4.350 0.000 0.000 0.259 90 E C 1.146 177.730 176.600 -0.026 0.000 0.951 90 E CA 0.327 56.716 56.400 -0.018 0.000 0.945 90 E CB -0.429 29.250 29.700 -0.034 0.000 0.916 90 E HN 1.029 nan 8.360 nan 0.000 0.477 91 N N 0.288 118.970 118.700 -0.030 0.000 2.800 91 N HA -0.238 4.502 4.740 0.000 0.000 0.250 91 N C 1.146 176.656 175.510 -0.001 0.000 1.078 91 N CA 1.317 54.346 53.050 -0.035 0.000 0.804 91 N CB -0.957 37.486 38.487 -0.075 0.000 1.135 91 N HN 0.724 nan 8.380 nan 0.000 0.565 92 K N 1.435 121.840 120.400 0.009 0.000 2.034 92 K HA -0.030 4.290 4.320 0.000 0.000 0.214 92 K C 1.942 178.546 176.600 0.006 0.000 1.051 92 K CA 2.339 58.640 56.287 0.023 0.000 0.931 92 K CB -0.840 31.670 32.500 0.016 0.000 0.715 92 K HN 0.341 nan 8.250 nan 0.000 0.446 93 A N 0.532 123.343 122.820 -0.016 0.000 1.948 93 A HA -0.163 4.157 4.320 0.000 0.000 0.220 93 A C 2.394 179.936 177.584 -0.070 0.000 1.177 93 A CA 1.908 53.920 52.037 -0.042 0.000 0.636 93 A CB -0.694 18.282 19.000 -0.040 0.000 0.815 93 A HN 0.369 nan 8.150 nan 0.000 0.449 94 L N -1.201 119.993 121.223 -0.048 0.000 2.072 94 L HA -0.058 4.282 4.340 0.000 0.000 0.205 94 L C 2.864 179.777 176.870 0.072 0.000 1.079 94 L CA 0.928 55.743 54.840 -0.042 0.000 0.752 94 L CB -0.767 41.247 42.059 -0.074 0.000 0.906 94 L HN 0.499 nan 8.230 nan 0.000 0.436 95 G N -0.262 108.616 108.800 0.130 0.000 2.440 95 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 95 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 95 G C 1.097 175.996 174.900 -0.001 0.000 1.154 95 G CA 1.008 46.189 45.100 0.135 0.000 0.767 95 G HN 0.302 nan 8.290 nan 0.000 0.552 96 D N 0.206 120.586 120.400 -0.034 0.000 2.097 96 D HA -0.089 4.551 4.640 0.000 0.000 0.195 96 D C 2.518 178.726 176.300 -0.153 0.000 0.989 96 D CA 0.913 54.870 54.000 -0.071 0.000 0.827 96 D CB -0.233 40.530 40.800 -0.063 0.000 0.966 96 D HN 0.159 nan 8.370 nan 0.000 0.456 97 R N -0.007 120.331 120.500 -0.270 0.000 2.105 97 R HA -0.141 4.199 4.340 0.000 0.000 0.239 97 R C 1.506 177.403 176.300 -0.672 0.000 1.135 97 R CA 1.320 57.125 56.100 -0.490 0.000 0.967 97 R CB -0.751 29.155 30.300 -0.656 0.000 0.861 97 R HN 0.272 nan 8.270 nan 0.000 0.442 98 Y N 0.549 120.699 120.300 -0.250 0.000 2.457 98 Y HA 0.300 4.850 4.550 0.000 0.000 0.263 98 Y C 0.081 175.918 175.900 -0.105 0.000 1.164 98 Y CA -0.064 57.820 58.100 -0.360 0.000 1.274 98 Y CB 0.193 37.933 38.460 -1.200 0.000 1.097 98 Y HN -0.026 nan 8.280 nan 0.000 0.523 99 K N 0.189 120.578 120.400 -0.019 0.000 3.162 99 K HA -0.112 4.208 4.320 0.000 0.000 0.268 99 K C -0.902 175.709 176.600 0.020 0.000 1.062 99 K CA 0.658 56.954 56.287 0.015 0.000 0.769 99 K CB -2.248 30.283 32.500 0.051 0.000 1.274 99 K HN 0.161 nan 8.250 nan 0.000 0.478 100 V N -1.267 118.649 119.914 0.003 0.000 2.577 100 V HA 0.684 4.805 4.120 0.000 0.000 0.303 100 V C -0.164 175.833 176.094 -0.161 0.000 1.042 100 V CA -0.844 61.432 62.300 -0.039 0.000 0.872 100 V CB 2.137 34.049 31.823 0.148 0.000 0.998 100 V HN 0.313 nan 8.190 nan 0.000 0.423 101 D N 2.557 122.673 120.400 -0.473 0.000 2.784 101 D HA 0.556 5.196 4.640 0.000 0.000 0.256 101 D C 1.141 176.838 176.300 -1.004 0.000 1.129 101 D CA 0.303 53.989 54.000 -0.522 0.000 1.102 101 D CB 0.195 40.871 40.800 -0.206 0.000 1.330 101 D HN 0.482 nan 8.370 nan 0.000 0.626 102 D N -0.781 119.374 120.400 -0.408 0.000 2.127 102 D HA -0.090 4.550 4.640 0.000 0.000 0.190 102 D C 1.602 177.736 176.300 -0.276 0.000 1.000 102 D CA 2.962 56.832 54.000 -0.217 0.000 0.839 102 D CB -1.150 39.622 40.800 -0.047 0.000 0.955 102 D HN 0.658 nan 8.370 nan 0.000 0.446 103 K N -0.049 120.210 120.400 -0.235 0.000 3.322 103 K HA 0.412 4.732 4.320 0.000 0.000 0.291 103 K C 0.771 177.233 176.600 -0.229 0.000 1.131 103 K CA 0.561 56.743 56.287 -0.175 0.000 1.185 103 K CB -1.221 nan 32.500 nan 0.000 1.338 103 K HN 0.677 nan 8.250 nan 0.000 0.380 104 N N -1.657 116.822 118.700 -0.367 0.000 2.160 104 N HA 0.234 4.974 4.740 0.000 0.000 0.242 104 N C -0.686 174.767 175.510 -0.096 0.000 1.204 104 N CA -0.366 52.503 53.050 -0.301 0.000 0.813 104 N CB 0.640 38.867 38.487 -0.434 0.000 1.384 104 N HN 0.320 nan 8.380 nan 0.000 0.476 105 F N 2.963 122.910 119.950 -0.005 0.000 2.389 105 F HA 0.362 4.889 4.527 0.000 0.000 0.337 105 F C -1.647 174.131 175.800 -0.036 0.000 1.112 105 F CA -2.958 55.037 58.000 -0.008 0.000 1.192 105 F CB -0.141 38.856 39.000 -0.005 0.000 1.185 105 F HN -0.086 nan 8.300 nan 0.000 0.552 106 P HA 0.209 nan 4.420 nan 0.000 0.281 106 P C -1.135 176.259 177.300 0.158 0.000 1.252 106 P CA -0.314 62.865 63.100 0.132 0.000 0.778 106 P CB 1.083 32.777 31.700 -0.010 0.000 0.895 107 S N 3.153 119.024 115.700 0.286 0.000 2.451 107 S HA 0.493 4.964 4.470 0.000 0.000 0.301 107 S C 0.116 174.855 174.600 0.233 0.000 1.116 107 S CA -0.604 57.725 58.200 0.215 0.000 1.093 107 S CB 0.557 63.984 63.200 0.378 0.000 1.017 107 S HN 0.286 nan 8.310 nan 0.000 0.482 108 I N 3.581 124.142 120.570 -0.014 0.000 2.362 108 I HA 0.469 4.639 4.170 0.000 0.000 0.289 108 I C -0.859 175.217 176.117 -0.069 0.000 0.994 108 I CA -0.723 60.598 61.300 0.034 0.000 1.158 108 I CB 0.596 38.503 38.000 -0.155 0.000 1.315 108 I HN 0.452 nan 8.210 nan 0.000 0.451 109 F N 6.101 126.129 119.950 0.131 0.000 2.492 109 F HA 0.593 5.120 4.527 0.000 0.000 0.327 109 F C -0.100 175.786 175.800 0.144 0.000 1.079 109 F CA -0.985 57.029 58.000 0.023 0.000 0.967 109 F CB 1.900 40.752 39.000 -0.247 0.000 1.169 109 F HN 0.224 nan 8.300 nan 0.000 0.472 110 L N 3.638 124.949 121.223 0.146 0.000 2.343 110 L HA 0.635 4.975 4.340 0.000 0.000 0.278 110 L C -1.751 175.055 176.870 -0.106 0.000 0.996 110 L CA -0.209 54.672 54.840 0.069 0.000 0.831 110 L CB 0.453 42.429 42.059 -0.138 0.000 1.232 110 L HN 0.399 nan 8.230 nan 0.000 0.413 111 F N 3.374 123.482 119.950 0.264 0.000 2.507 111 F HA 0.556 5.083 4.527 0.000 0.000 0.327 111 F C 0.372 176.294 175.800 0.203 0.000 1.068 111 F CA -0.626 57.521 58.000 0.245 0.000 0.965 111 F CB 1.856 40.962 39.000 0.176 0.000 1.192 111 F HN 0.274 nan 8.300 nan 0.000 0.476 112 K N 1.504 122.114 120.400 0.349 0.000 2.877 112 K HA 0.403 4.723 4.320 0.000 0.000 0.176 112 K C 0.424 177.087 176.600 0.105 0.000 1.075 112 K CA -0.099 56.297 56.287 0.183 0.000 0.939 112 K CB 0.986 33.601 32.500 0.192 0.000 1.237 112 K HN 0.966 nan 8.250 nan 0.000 0.607 113 G N 1.588 110.449 108.800 0.101 0.000 2.179 113 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 113 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 113 G C -0.184 174.770 174.900 0.090 0.000 0.977 113 G CA 0.003 45.138 45.100 0.058 0.000 0.641 113 G HN 0.502 nan 8.290 nan 0.000 0.533 114 N N -0.513 118.292 118.700 0.176 0.000 2.699 114 N HA 0.551 5.291 4.740 0.000 0.000 0.271 114 N C 0.868 176.595 175.510 0.361 0.000 1.216 114 N CA 0.620 53.793 53.050 0.205 0.000 0.844 114 N CB 0.849 39.453 38.487 0.196 0.000 1.462 114 N HN 0.626 nan 8.380 nan 0.000 0.555 115 A N 2.045 125.019 122.820 0.257 0.000 2.234 115 A HA -0.108 4.212 4.320 0.000 0.000 0.216 115 A C 0.965 178.995 177.584 0.744 0.000 1.167 115 A CA 1.303 53.564 52.037 0.374 0.000 0.698 115 A CB -0.010 19.161 19.000 0.284 0.000 0.779 115 A HN 0.643 nan 8.150 nan 0.000 0.475 116 D N -0.492 120.237 120.400 0.547 0.000 2.367 116 D HA 0.077 4.717 4.640 0.000 0.000 0.207 116 D C 0.069 176.616 176.300 0.412 0.000 1.034 116 D CA 0.369 54.662 54.000 0.489 0.000 0.861 116 D CB 0.237 41.198 40.800 0.269 0.000 0.943 116 D HN 0.582 nan 8.370 nan 0.000 0.515 117 E N 0.487 120.940 120.200 0.422 0.000 2.145 117 E HA 0.358 4.708 4.350 0.000 0.000 0.262 117 E C -1.025 175.762 176.600 0.311 0.000 0.883 117 E CA -0.663 55.878 56.400 0.234 0.000 0.748 117 E CB 1.318 31.120 29.700 0.169 0.000 1.140 117 E HN 0.090 nan 8.360 nan 0.000 0.417 118 Y N -0.363 120.004 120.300 0.112 0.000 2.609 118 Y HA 0.612 5.162 4.550 0.000 0.000 0.336 118 Y C -1.067 174.815 175.900 -0.030 0.000 1.129 118 Y CA -1.457 56.599 58.100 -0.073 0.000 1.040 118 Y CB 0.527 38.750 38.460 -0.394 0.000 1.310 118 Y HN 0.149 nan 8.280 nan 0.000 0.460 119 V N -0.322 119.665 119.914 0.122 0.000 2.769 119 V HA 0.688 4.808 4.120 0.000 0.000 0.312 119 V C -0.773 175.427 176.094 0.176 0.000 1.058 119 V CA -0.820 61.554 62.300 0.123 0.000 0.952 119 V CB 1.806 33.675 31.823 0.077 0.000 1.019 119 V HN 0.987 nan 8.190 nan 0.000 0.445 120 Q N 1.500 121.313 119.800 0.022 0.000 2.365 120 Q HA 0.553 4.893 4.340 0.000 0.000 0.269 120 Q C -1.203 174.606 176.000 -0.318 0.000 1.061 120 Q CA -1.084 54.514 55.803 -0.343 0.000 0.816 120 Q CB 2.304 30.710 28.738 -0.553 0.000 1.325 120 Q HN 0.906 nan 8.270 nan 0.000 0.446 121 L N 5.139 125.957 121.223 -0.675 0.000 2.455 121 L HA 0.231 4.571 4.340 0.000 0.000 0.272 121 L C -2.268 174.315 176.870 -0.480 0.000 1.174 121 L CA -0.821 53.513 54.840 -0.844 0.000 0.869 121 L CB 0.359 41.799 42.059 -1.031 0.000 1.130 121 L HN 0.464 nan 8.230 nan 0.000 0.474 122 P HA 0.074 nan 4.420 nan 0.000 0.260 122 P C 0.792 177.856 177.300 -0.393 0.000 1.185 122 P CA 0.856 63.738 63.100 -0.364 0.000 0.763 122 P CB 0.415 31.791 31.700 -0.541 0.000 0.776 123 S N 3.587 119.156 115.700 -0.218 0.000 2.455 123 S HA -0.269 4.201 4.470 0.000 0.000 0.252 123 S C 1.478 176.016 174.600 -0.105 0.000 1.075 123 S CA 2.001 60.120 58.200 -0.134 0.000 1.038 123 S CB -1.299 61.871 63.200 -0.050 0.000 0.835 123 S HN 0.750 nan 8.310 nan 0.000 0.482 124 H N -0.778 118.245 119.070 -0.078 0.000 2.539 124 H HA 0.403 4.959 4.556 0.000 0.000 0.269 124 H C -0.271 175.021 175.328 -0.060 0.000 0.980 124 H CA 0.367 56.379 56.048 -0.059 0.000 1.152 124 H CB -0.692 29.043 29.762 -0.046 0.000 1.407 124 H HN 0.299 nan 8.280 nan 0.000 0.564 125 V N 3.036 122.755 119.914 -0.324 0.000 2.364 125 V HA 0.044 4.164 4.120 0.000 0.000 0.272 125 V C -0.155 175.855 176.094 -0.141 0.000 1.036 125 V CA -0.925 61.240 62.300 -0.225 0.000 0.880 125 V CB 1.252 32.882 31.823 -0.321 0.000 0.991 125 V HN 0.176 nan 8.190 nan 0.000 0.460 126 D N 3.268 123.624 120.400 -0.074 0.000 2.531 126 D HA 0.022 4.662 4.640 0.000 0.000 0.239 126 D C 0.326 176.583 176.300 -0.071 0.000 1.144 126 D CA 0.174 54.142 54.000 -0.052 0.000 0.869 126 D CB 1.331 42.117 40.800 -0.024 0.000 1.160 126 D HN 0.336 nan 8.370 nan 0.000 0.484 127 V N 3.846 123.723 119.914 -0.062 0.000 2.356 127 V HA 0.048 4.168 4.120 0.000 0.000 0.244 127 V C 1.070 177.156 176.094 -0.013 0.000 1.120 127 V CA 0.264 62.536 62.300 -0.047 0.000 1.181 127 V CB -0.990 30.824 31.823 -0.016 0.000 1.244 127 V HN 0.626 nan 8.190 nan 0.000 0.487 128 T N 1.170 115.707 114.554 -0.028 0.000 2.940 128 T HA 0.544 4.894 4.350 0.000 0.000 0.288 128 T C 0.726 175.416 174.700 -0.017 0.000 1.045 128 T CA -0.723 61.373 62.100 -0.005 0.000 1.018 128 T CB 1.883 70.750 68.868 -0.001 0.000 1.151 128 T HN 0.151 nan 8.240 nan 0.000 0.529 129 L N 1.767 122.998 121.223 0.013 0.000 1.970 129 L HA 0.050 4.390 4.340 0.000 0.000 0.212 129 L C 2.654 179.529 176.870 0.008 0.000 1.071 129 L CA 3.251 58.109 54.840 0.030 0.000 0.751 129 L CB -1.516 40.575 42.059 0.054 0.000 0.889 129 L HN 1.029 nan 8.230 nan 0.000 0.432 130 D N -1.024 119.383 120.400 0.011 0.000 2.116 130 D HA -0.285 4.355 4.640 0.000 0.000 0.193 130 D C 1.742 178.040 176.300 -0.004 0.000 0.998 130 D CA 1.694 55.702 54.000 0.012 0.000 0.836 130 D CB -0.867 39.944 40.800 0.019 0.000 0.951 130 D HN 0.591 nan 8.370 nan 0.000 0.449 131 N N -0.157 118.528 118.700 -0.025 0.000 2.309 131 N HA -0.040 4.700 4.740 0.000 0.000 0.182 131 N C 1.638 177.108 175.510 -0.068 0.000 1.018 131 N CA 0.498 53.523 53.050 -0.041 0.000 0.876 131 N CB -0.164 38.283 38.487 -0.066 0.000 0.972 131 N HN 0.293 nan 8.380 nan 0.000 0.434 132 L N 1.328 122.460 121.223 -0.152 0.000 2.095 132 L HA 0.023 4.363 4.340 0.000 0.000 0.204 132 L C 1.927 178.630 176.870 -0.279 0.000 1.080 132 L CA 1.394 56.027 54.840 -0.346 0.000 0.759 132 L CB -0.778 40.840 42.059 -0.735 0.000 0.914 132 L HN 0.059 nan 8.230 nan 0.000 0.439 133 K N -0.716 119.627 120.400 -0.095 0.000 2.057 133 K HA -0.117 4.203 4.320 0.000 0.000 0.207 133 K C 2.074 178.689 176.600 0.024 0.000 1.049 133 K CA 1.437 57.751 56.287 0.045 0.000 0.931 133 K CB -0.195 32.326 32.500 0.035 0.000 0.714 133 K HN 0.296 nan 8.250 nan 0.000 0.440 134 A N 0.702 123.543 122.820 0.035 0.000 1.929 134 A HA -0.129 4.191 4.320 0.000 0.000 0.216 134 A C 1.930 179.561 177.584 0.079 0.000 1.176 134 A CA 0.811 52.884 52.037 0.060 0.000 0.628 134 A CB -0.605 18.431 19.000 0.059 0.000 0.816 134 A HN 0.347 nan 8.150 nan 0.000 0.444 135 F N 1.122 121.019 119.950 -0.089 0.000 2.120 135 F HA -0.192 4.335 4.527 0.000 0.000 0.300 135 F C 2.159 177.915 175.800 -0.073 0.000 1.095 135 F CA 1.888 59.830 58.000 -0.097 0.000 1.249 135 F CB -0.549 38.363 39.000 -0.146 0.000 0.995 135 F HN 0.038 nan 8.300 nan 0.000 0.480 136 V N -0.726 119.065 119.914 -0.206 0.000 2.307 136 V HA -0.271 3.849 4.120 0.000 0.000 0.245 136 V C 2.572 178.551 176.094 -0.192 0.000 1.045 136 V CA 2.050 64.193 62.300 -0.261 0.000 1.024 136 V CB -1.070 30.710 31.823 -0.071 0.000 0.651 136 V HN 0.347 nan 8.190 nan 0.000 0.449 137 S N 0.052 115.710 115.700 -0.071 0.000 2.383 137 S HA -0.168 4.302 4.470 0.000 0.000 0.229 137 S C 2.029 176.600 174.600 -0.048 0.000 1.030 137 S CA 1.483 59.676 58.200 -0.011 0.000 1.002 137 S CB -0.370 62.886 63.200 0.092 0.000 0.829 137 S HN 0.658 nan 8.310 nan 0.000 0.467 138 A N 1.017 123.797 122.820 -0.066 0.000 2.123 138 A HA 0.136 4.456 4.320 0.000 0.000 0.214 138 A C 1.556 179.079 177.584 -0.102 0.000 1.152 138 A CA 0.580 52.588 52.037 -0.049 0.000 0.728 138 A CB -0.028 18.972 19.000 -0.001 0.000 0.814 138 A HN 0.439 nan 8.150 nan 0.000 0.464 139 N N -0.598 117.981 118.700 -0.200 0.000 2.159 139 N HA 0.058 4.798 4.740 0.000 0.000 0.217 139 N C -0.050 175.340 175.510 -0.200 0.000 1.223 139 N CA 1.022 53.937 53.050 -0.225 0.000 0.896 139 N CB 1.122 39.379 38.487 -0.383 0.000 1.064 139 N HN 0.585 nan 8.380 nan 0.000 0.518 140 T N -2.655 111.756 114.554 -0.239 0.000 2.816 140 T HA 0.420 4.770 4.350 0.000 0.000 0.299 140 T C -2.652 171.899 174.700 -0.248 0.000 1.230 140 T CA -1.242 60.647 62.100 -0.351 0.000 1.007 140 T CB 2.379 70.823 68.868 -0.707 0.000 1.289 140 T HN -0.320 nan 8.240 nan 0.000 0.508 141 P HA 0.266 nan 4.420 nan 0.000 0.245 141 P C 0.069 177.319 177.300 -0.084 0.000 1.212 141 P CA 0.041 63.086 63.100 -0.092 0.000 0.774 141 P CB -0.084 31.610 31.700 -0.009 0.000 0.999 142 L N -0.588 120.523 121.223 -0.188 0.000 2.417 142 L HA 0.227 4.567 4.340 0.000 0.000 0.268 142 L C 0.013 176.893 176.870 0.018 0.000 1.158 142 L CA -0.510 54.263 54.840 -0.111 0.000 0.819 142 L CB 0.011 41.937 42.059 -0.223 0.000 1.112 142 L HN -0.035 nan 8.230 nan 0.000 0.458 143 Y N 3.199 123.460 120.300 -0.065 0.000 2.373 143 Y HA 0.555 5.105 4.550 0.000 0.000 0.336 143 Y C -0.728 175.157 175.900 -0.025 0.000 0.979 143 Y CA -0.891 57.186 58.100 -0.038 0.000 1.080 143 Y CB 1.378 39.823 38.460 -0.026 0.000 1.190 143 Y HN 0.362 nan 8.280 nan 0.000 0.446 144 I N 6.964 127.007 120.570 -0.878 0.000 2.428 144 I HA 0.451 4.621 4.170 0.000 0.000 0.279 144 I C 0.689 176.275 176.117 -0.886 0.000 1.040 144 I CA -0.452 60.469 61.300 -0.631 0.000 1.171 144 I CB 0.989 38.813 38.000 -0.293 0.000 1.312 144 I HN 0.838 nan 8.210 nan 0.000 0.470 145 G N 5.208 113.583 108.800 -0.707 0.000 2.535 145 G HA2 0.451 4.411 3.960 0.000 0.000 0.282 145 G HA3 0.451 4.411 3.960 0.000 0.000 0.282 145 G C -0.002 174.822 174.900 -0.128 0.000 1.350 145 G CA -0.676 44.219 45.100 -0.341 0.000 1.039 145 G HN 0.484 nan 8.290 nan 0.000 0.509 146 R N -0.686 119.813 120.500 -0.001 0.000 2.641 146 R HA 0.409 4.749 4.340 0.000 0.000 0.269 146 R C 0.553 176.852 176.300 -0.001 0.000 1.074 146 R CA 0.500 56.601 56.100 0.001 0.000 1.133 146 R CB 0.149 30.469 30.300 0.034 0.000 1.029 146 R HN 0.674 nan 8.270 nan 0.000 0.488 147 D N 0.421 120.814 120.400 -0.012 0.000 2.450 147 D HA 0.334 4.974 4.640 0.000 0.000 0.247 147 D C 1.175 177.480 176.300 0.008 0.000 1.162 147 D CA 0.528 54.521 54.000 -0.012 0.000 0.879 147 D CB 0.376 41.165 40.800 -0.019 0.000 1.163 147 D HN 0.643 nan 8.370 nan 0.000 0.472 148 G N 0.178 108.985 108.800 0.012 0.000 2.424 148 G HA2 -0.213 3.747 3.960 0.000 0.000 0.207 148 G HA3 -0.213 3.747 3.960 0.000 0.000 0.207 148 G C 0.815 175.770 174.900 0.091 0.000 1.061 148 G CA 0.140 45.256 45.100 0.028 0.000 0.657 148 G HN 1.234 nan 8.290 nan 0.000 0.508 149 C N 1.906 121.271 119.300 0.109 0.000 2.593 149 C HA 0.663 5.123 4.460 0.000 0.000 0.409 149 C C 0.763 175.832 174.990 0.132 0.000 1.304 149 C CA -0.145 58.999 59.018 0.209 0.000 2.007 149 C CB -0.379 27.469 27.740 0.181 0.000 2.614 149 C HN 0.388 nan 8.230 nan 0.000 0.585 150 I N 3.190 123.809 120.570 0.081 0.000 2.382 150 I HA 0.329 4.499 4.170 0.000 0.000 0.286 150 I C 1.242 177.351 176.117 -0.014 0.000 1.002 150 I CA -0.176 61.053 61.300 -0.120 0.000 1.135 150 I CB 1.237 38.870 38.000 -0.613 0.000 1.288 150 I HN 0.906 nan 8.210 nan 0.000 0.448 151 K N 4.166 124.597 120.400 0.051 0.000 2.063 151 K HA -0.184 4.136 4.320 0.000 0.000 0.208 151 K C 1.939 178.571 176.600 0.053 0.000 1.048 151 K CA 2.144 58.472 56.287 0.068 0.000 0.928 151 K CB -1.128 nan 32.500 nan 0.000 0.713 151 K HN 0.798 nan 8.250 nan 0.000 0.442 152 E N -0.128 120.118 120.200 0.077 0.000 2.208 152 E HA 0.047 4.397 4.350 0.000 0.000 0.193 152 E C 1.861 178.547 176.600 0.143 0.000 0.988 152 E CA 1.086 57.545 56.400 0.098 0.000 0.828 152 E CB -0.602 29.164 29.700 0.110 0.000 0.763 152 E HN 0.632 nan 8.360 nan 0.000 0.478 153 F N 1.855 121.671 119.950 -0.224 0.000 2.186 153 F HA -0.017 4.510 4.527 0.000 0.000 0.299 153 F C 2.149 177.812 175.800 -0.228 0.000 1.090 153 F CA 1.207 58.993 58.000 -0.357 0.000 1.307 153 F CB -0.479 37.994 39.000 -0.879 0.000 1.019 153 F HN 0.139 nan 8.300 nan 0.000 0.489 154 N N 0.502 119.241 118.700 0.065 0.000 2.166 154 N HA -0.151 4.589 4.740 0.000 0.000 0.186 154 N C 1.707 177.222 175.510 0.009 0.000 1.019 154 N CA 1.354 54.435 53.050 0.052 0.000 0.856 154 N CB -0.459 38.074 38.487 0.077 0.000 0.993 154 N HN 0.428 nan 8.380 nan 0.000 0.426 155 E N 0.312 120.513 120.200 0.001 0.000 2.204 155 E HA -0.086 4.264 4.350 0.000 0.000 0.194 155 E C 1.654 178.244 176.600 -0.017 0.000 0.989 155 E CA 1.139 57.531 56.400 -0.013 0.000 0.824 155 E CB -0.137 29.552 29.700 -0.019 0.000 0.756 155 E HN 0.382 nan 8.360 nan 0.000 0.477 156 V N -1.521 118.374 119.914 -0.031 0.000 3.623 156 V HA 0.089 4.209 4.120 0.000 0.000 0.271 156 V C 1.662 177.764 176.094 0.013 0.000 1.248 156 V CA 0.194 62.477 62.300 -0.028 0.000 1.156 156 V CB 0.101 31.883 31.823 -0.070 0.000 0.870 156 V HN 0.081 nan 8.190 nan 0.000 0.453 157 L N -0.469 120.758 121.223 0.007 0.000 2.858 157 L HA 0.355 4.695 4.340 0.000 0.000 0.251 157 L C 1.289 178.194 176.870 0.059 0.000 1.149 157 L CA 0.521 55.383 54.840 0.037 0.000 0.955 157 L CB 0.128 42.121 42.059 -0.109 0.000 1.289 157 L HN 0.486 nan 8.230 nan 0.000 0.542 158 K N 0.671 121.093 120.400 0.037 0.000 2.489 158 K HA 0.194 4.514 4.320 0.000 0.000 0.278 158 K C 1.325 177.981 176.600 0.094 0.000 1.000 158 K CA 1.091 57.408 56.287 0.049 0.000 1.012 158 K CB -0.471 32.046 32.500 0.028 0.000 0.903 158 K HN 1.158 nan 8.250 nan 0.000 0.485 159 N N 1.451 120.215 118.700 0.107 0.000 2.686 159 N HA -0.327 4.413 4.740 0.000 0.000 0.249 159 N C 0.829 176.440 175.510 0.169 0.000 1.082 159 N CA 1.845 54.968 53.050 0.121 0.000 0.725 159 N CB -2.740 nan 38.487 nan 0.000 1.009 159 N HN 0.988 nan 8.380 nan 0.000 0.545 160 Y N -0.740 119.634 120.300 0.122 0.000 2.172 160 Y HA -0.192 4.358 4.550 0.000 0.000 0.280 160 Y C 2.564 178.581 175.900 0.194 0.000 1.209 160 Y CA 3.171 61.376 58.100 0.176 0.000 1.171 160 Y CB -0.467 38.169 38.460 0.294 0.000 0.965 160 Y HN 0.778 nan 8.280 nan 0.000 0.520 161 A N -0.085 122.874 122.820 0.232 0.000 2.014 161 A HA -0.128 4.192 4.320 0.000 0.000 0.218 161 A C 1.860 179.449 177.584 0.008 0.000 1.163 161 A CA 1.439 53.567 52.037 0.153 0.000 0.652 161 A CB -0.463 18.761 19.000 0.373 0.000 0.808 161 A HN 0.611 nan 8.150 nan 0.000 0.449 162 N N 0.173 118.871 118.700 -0.002 0.000 2.422 162 N HA 0.082 4.822 4.740 0.000 0.000 0.181 162 N C 0.836 176.316 175.510 -0.050 0.000 1.080 162 N CA 0.477 53.510 53.050 -0.029 0.000 0.893 162 N CB -0.183 38.291 38.487 -0.022 0.000 0.973 162 N HN 0.780 nan 8.380 nan 0.000 0.456 163 I N -0.383 120.134 120.570 -0.088 0.000 2.823 163 I HA 0.344 4.514 4.170 0.000 0.000 0.290 163 I C -2.295 173.766 176.117 -0.092 0.000 1.091 163 I CA -1.736 59.511 61.300 -0.088 0.000 1.365 163 I CB 0.144 38.085 38.000 -0.099 0.000 1.427 163 I HN -0.258 nan 8.210 nan 0.000 0.583 164 P HA 0.149 nan 4.420 nan 0.000 0.272 164 P C -0.310 176.971 177.300 -0.030 0.000 1.230 164 P CA -0.156 62.924 63.100 -0.034 0.000 0.788 164 P CB 0.489 32.178 31.700 -0.018 0.000 0.949 165 D N 0.866 121.288 120.400 0.036 0.000 2.190 165 D HA -0.175 4.465 4.640 0.000 0.000 0.200 165 D C 1.793 178.110 176.300 0.030 0.000 0.992 165 D CA 1.823 55.915 54.000 0.153 0.000 0.854 165 D CB -0.564 40.406 40.800 0.284 0.000 0.936 165 D HN 0.390 nan 8.370 nan 0.000 0.462 166 A N 0.534 123.360 122.820 0.010 0.000 2.014 166 A HA -0.036 4.284 4.320 0.000 0.000 0.218 166 A C 2.261 179.815 177.584 -0.051 0.000 1.163 166 A CA 1.962 53.987 52.037 -0.020 0.000 0.652 166 A CB -0.648 18.351 19.000 -0.003 0.000 0.808 166 A HN 0.305 nan 8.150 nan 0.000 0.449 167 E N -0.128 120.039 120.200 -0.054 0.000 2.107 167 E HA -0.189 4.161 4.350 0.000 0.000 0.191 167 E C 1.914 178.478 176.600 -0.059 0.000 0.982 167 E CA 1.327 57.697 56.400 -0.051 0.000 0.809 167 E CB -0.699 28.973 29.700 -0.047 0.000 0.756 167 E HN 0.851 nan 8.360 nan 0.000 0.459 168 Q N -0.615 119.111 119.800 -0.123 0.000 2.083 168 Q HA 0.040 4.380 4.340 0.000 0.000 0.198 168 Q C 2.824 178.760 176.000 -0.106 0.000 0.969 168 Q CA 1.743 57.479 55.803 -0.111 0.000 0.838 168 Q CB -0.518 28.041 28.738 -0.298 0.000 0.900 168 Q HN 0.618 nan 8.270 nan 0.000 0.436 169 L N 1.139 122.205 121.223 -0.261 0.000 2.042 169 L HA -0.205 4.135 4.340 0.000 0.000 0.210 169 L C 2.621 179.443 176.870 -0.081 0.000 1.076 169 L CA 2.850 57.573 54.840 -0.196 0.000 0.749 169 L CB -2.426 39.529 42.059 -0.173 0.000 0.893 169 L HN 0.385 nan 8.230 nan 0.000 0.432 170 K N -0.594 119.771 120.400 -0.059 0.000 2.009 170 K HA -0.144 4.176 4.320 0.000 0.000 0.210 170 K C 2.159 178.743 176.600 -0.028 0.000 1.049 170 K CA 1.741 58.006 56.287 -0.036 0.000 0.929 170 K CB -1.195 31.288 32.500 -0.029 0.000 0.714 170 K HN 0.500 nan 8.250 nan 0.000 0.440 171 L N 1.077 122.302 121.223 0.004 0.000 2.042 171 L HA -0.129 4.211 4.340 0.000 0.000 0.210 171 L C 2.776 179.636 176.870 -0.018 0.000 1.076 171 L CA 1.404 56.257 54.840 0.021 0.000 0.749 171 L CB -0.961 41.193 42.059 0.158 0.000 0.893 171 L HN 0.357 nan 8.230 nan 0.000 0.432 172 I N -0.208 120.366 120.570 0.006 0.000 2.248 172 I HA -0.260 3.910 4.170 0.000 0.000 0.248 172 I C 2.975 179.064 176.117 -0.047 0.000 1.107 172 I CA 1.484 62.771 61.300 -0.022 0.000 1.373 172 I CB -1.700 36.288 38.000 -0.020 0.000 1.055 172 I HN 0.630 nan 8.210 nan 0.000 0.418 173 E N 0.330 120.501 120.200 -0.048 0.000 2.086 173 E HA -0.207 4.143 4.350 0.000 0.000 0.190 173 E C 2.279 178.839 176.600 -0.068 0.000 0.975 173 E CA 1.267 57.638 56.400 -0.047 0.000 0.813 173 E CB -0.697 28.982 29.700 -0.036 0.000 0.768 173 E HN 0.597 nan 8.360 nan 0.000 0.457 174 K N 0.113 120.462 120.400 -0.084 0.000 2.034 174 K HA -0.095 4.225 4.320 0.000 0.000 0.214 174 K C 2.413 178.907 176.600 -0.177 0.000 1.051 174 K CA 1.559 57.777 56.287 -0.115 0.000 0.931 174 K CB -0.927 31.497 32.500 -0.127 0.000 0.715 174 K HN 0.544 nan 8.250 nan 0.000 0.446 175 L N 0.477 121.547 121.223 -0.256 0.000 2.179 175 L HA -0.138 4.202 4.340 0.000 0.000 0.208 175 L C 3.329 180.083 176.870 -0.193 0.000 1.096 175 L CA 1.610 56.177 54.840 -0.456 0.000 0.779 175 L CB -1.059 40.560 42.059 -0.733 0.000 0.922 175 L HN 0.506 nan 8.230 nan 0.000 0.443 176 Q N 0.305 120.055 119.800 -0.083 0.000 2.181 176 Q HA -0.193 4.147 4.340 0.000 0.000 0.205 176 Q C 2.330 178.329 176.000 -0.001 0.000 0.980 176 Q CA 1.903 57.702 55.803 -0.007 0.000 0.862 176 Q CB -0.925 27.809 28.738 -0.008 0.000 0.905 176 Q HN 0.618 nan 8.270 nan 0.000 0.429 177 A N 0.960 123.760 122.820 -0.033 0.000 1.898 177 A HA -0.132 4.188 4.320 0.000 0.000 0.216 177 A C 2.308 179.894 177.584 0.003 0.000 1.181 177 A CA 1.655 53.681 52.037 -0.019 0.000 0.620 177 A CB -0.170 nan 19.000 nan 0.000 0.819 177 A HN 0.602 nan 8.150 nan 0.000 0.442 178 K N -0.758 119.641 120.400 -0.002 0.000 2.167 178 K HA -0.096 4.224 4.320 0.000 0.000 0.203 178 K C 2.402 179.108 176.600 0.176 0.000 1.052 178 K CA 1.020 57.350 56.287 0.071 0.000 0.956 178 K CB -0.163 32.367 32.500 0.051 0.000 0.735 178 K HN 0.476 nan 8.250 nan 0.000 0.451 179 Q N 1.285 121.220 119.800 0.224 0.000 2.152 179 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 179 Q C 2.283 178.339 176.000 0.094 0.000 0.985 179 Q CA 2.281 58.206 55.803 0.205 0.000 0.863 179 Q CB -0.501 28.355 28.738 0.197 0.000 0.904 179 Q HN 0.654 nan 8.270 nan 0.000 0.422 180 E N -0.020 120.220 120.200 0.065 0.000 2.150 180 E HA -0.120 4.230 4.350 0.000 0.000 0.193 180 E C 1.838 178.457 176.600 0.031 0.000 0.985 180 E CA 1.283 57.706 56.400 0.038 0.000 0.814 180 E CB -0.499 nan 29.700 nan 0.000 0.752 180 E HN 0.681 nan 8.360 nan 0.000 0.466 181 Q N -1.209 118.614 119.800 0.037 0.000 2.444 181 Q HA 0.201 4.541 4.340 0.000 0.000 0.206 181 Q C 1.055 177.070 176.000 0.025 0.000 0.948 181 Q CA 0.609 56.429 55.803 0.028 0.000 0.946 181 Q CB -0.358 28.398 28.738 0.029 0.000 1.027 181 Q HN 0.638 nan 8.270 nan 0.000 0.513 182 L N 1.333 122.573 121.223 0.028 0.000 2.565 182 L HA 0.389 4.729 4.340 0.000 0.000 0.275 182 L C 1.824 178.695 176.870 0.002 0.000 1.137 182 L CA 0.976 55.823 54.840 0.011 0.000 0.915 182 L CB -1.503 nan 42.059 nan 0.000 1.232 182 L HN 0.369 nan 8.230 nan 0.000 0.473 183 T N 1.286 115.840 114.554 -0.001 0.000 2.737 183 T HA 0.199 4.549 4.350 0.000 0.000 0.265 183 T C 1.052 175.747 174.700 -0.009 0.000 1.038 183 T CA 1.571 63.669 62.100 -0.003 0.000 1.144 183 T CB -0.609 nan 68.868 nan 0.000 0.866 183 T HN 1.316 nan 8.240 nan 0.000 0.434 184 D N 2.251 122.642 120.400 -0.015 0.000 2.308 184 D HA 0.445 5.085 4.640 0.000 0.000 0.251 184 D C -0.920 175.368 176.300 -0.020 0.000 1.127 184 D CA -1.328 52.662 54.000 -0.017 0.000 0.876 184 D CB 0.310 41.098 40.800 -0.020 0.000 1.176 184 D HN 0.225 nan 8.370 nan 0.000 0.446 185 P HA -0.264 nan 4.420 nan 0.000 0.213 185 P C 1.323 178.611 177.300 -0.021 0.000 1.176 185 P CA 1.415 64.505 63.100 -0.016 0.000 0.919 185 P CB 0.202 31.894 31.700 -0.014 0.000 0.791 186 E N -0.250 119.936 120.200 -0.023 0.000 2.114 186 E HA -0.286 4.064 4.350 0.000 0.000 0.199 186 E C 2.519 179.098 176.600 -0.034 0.000 1.008 186 E CA 2.391 58.776 56.400 -0.026 0.000 0.810 186 E CB -0.529 29.156 29.700 -0.025 0.000 0.739 186 E HN 0.278 nan 8.360 nan 0.000 0.456 187 Q N -0.568 119.205 119.800 -0.045 0.000 2.230 187 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 187 Q C 2.035 177.984 176.000 -0.084 0.000 0.963 187 Q CA 1.816 57.573 55.803 -0.076 0.000 0.866 187 Q CB -1.264 27.425 28.738 -0.082 0.000 0.931 187 Q HN 0.592 nan 8.270 nan 0.000 0.452 188 Q N 0.507 120.279 119.800 -0.047 0.000 2.050 188 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 188 Q C 2.104 178.092 176.000 -0.020 0.000 0.980 188 Q CA 1.752 57.539 55.803 -0.027 0.000 0.840 188 Q CB -0.664 nan 28.738 nan 0.000 0.898 188 Q HN 0.867 nan 8.270 nan 0.000 0.424 189 Q N -0.083 119.703 119.800 -0.022 0.000 2.077 189 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 189 Q C 2.004 177.991 176.000 -0.021 0.000 0.989 189 Q CA 1.608 57.399 55.803 -0.021 0.000 0.853 189 Q CB -0.107 28.618 28.738 -0.022 0.000 0.907 189 Q HN 0.697 nan 8.270 nan 0.000 0.418 190 N N 0.532 119.220 118.700 -0.020 0.000 2.039 190 N HA -0.159 4.581 4.740 0.000 0.000 0.193 190 N C 1.718 177.293 175.510 0.109 0.000 1.044 190 N CA 1.421 54.480 53.050 0.014 0.000 0.847 190 N CB -0.742 37.744 38.487 -0.001 0.000 1.030 190 N HN 0.244 nan 8.380 nan 0.000 0.422 191 A N 1.989 124.800 122.820 -0.015 0.000 1.896 191 A HA -0.254 4.066 4.320 0.000 0.000 0.220 191 A C 2.245 179.938 177.584 0.182 0.000 1.206 191 A CA 1.994 54.057 52.037 0.045 0.000 0.647 191 A CB -0.782 18.207 19.000 -0.018 0.000 0.828 191 A HN 0.318 nan 8.150 nan 0.000 0.455 192 R N -0.913 119.630 120.500 0.071 0.000 2.103 192 R HA -0.149 4.191 4.340 0.000 0.000 0.242 192 R C 2.529 178.803 176.300 -0.043 0.000 1.142 192 R CA 1.307 57.423 56.100 0.027 0.000 0.960 192 R CB -0.556 29.742 30.300 -0.003 0.000 0.858 192 R HN 0.583 nan 8.270 nan 0.000 0.439 193 A N 0.527 123.281 122.820 -0.110 0.000 1.858 193 A HA -0.202 4.118 4.320 0.000 0.000 0.216 193 A C 1.897 179.205 177.584 -0.461 0.000 1.190 193 A CA 1.266 53.068 52.037 -0.393 0.000 0.617 193 A CB -0.878 17.902 19.000 -0.366 0.000 0.827 193 A HN 0.302 nan 8.150 nan 0.000 0.443 194 Y N -0.479 119.751 120.300 -0.116 0.000 2.081 194 Y HA -0.254 4.296 4.550 0.000 0.000 0.280 194 Y C 2.818 178.763 175.900 0.076 0.000 1.163 194 Y CA 1.903 60.096 58.100 0.156 0.000 1.135 194 Y CB -0.799 37.899 38.460 0.397 0.000 0.970 194 Y HN 0.149 nan 8.280 nan 0.000 0.498 195 L N -1.005 120.353 121.223 0.225 0.000 2.012 195 L HA -0.252 4.088 4.340 0.000 0.000 0.210 195 L C 2.550 179.414 176.870 -0.010 0.000 1.073 195 L CA 1.546 56.440 54.840 0.090 0.000 0.748 195 L CB -1.458 40.648 42.059 0.079 0.000 0.891 195 L HN 0.384 nan 8.230 nan 0.000 0.431 196 I N -2.184 118.342 120.570 -0.073 0.000 2.248 196 I HA -0.257 3.913 4.170 0.000 0.000 0.248 196 I C 2.366 178.428 176.117 -0.092 0.000 1.107 196 I CA 1.298 62.542 61.300 -0.093 0.000 1.373 196 I CB -1.281 36.651 38.000 -0.113 0.000 1.055 196 I HN 0.479 nan 8.210 nan 0.000 0.418 197 Y N -0.619 119.515 120.300 -0.278 0.000 2.286 197 Y HA 0.001 4.551 4.550 0.000 0.000 0.293 197 Y C 2.424 177.900 175.900 -0.706 0.000 1.124 197 Y CA 0.831 58.573 58.100 -0.596 0.000 1.178 197 Y CB -1.021 37.011 38.460 -0.713 0.000 1.010 197 Y HN 0.206 nan 8.280 nan 0.000 0.536 198 M N -0.869 118.540 119.600 -0.319 0.000 2.067 198 M HA -0.239 4.241 4.480 0.000 0.000 0.260 198 M C 2.491 178.803 176.300 0.021 0.000 1.069 198 M CA 1.738 56.905 55.300 -0.221 0.000 1.117 198 M CB -0.352 32.150 32.600 -0.164 0.000 1.334 198 M HN -0.136 nan 8.290 nan 0.000 0.407 199 R N 0.171 120.657 120.500 -0.023 0.000 2.091 199 R HA -0.095 4.245 4.340 0.000 0.000 0.238 199 R C 2.211 178.483 176.300 -0.047 0.000 1.136 199 R CA 1.198 57.313 56.100 0.025 0.000 0.959 199 R CB -0.943 29.355 30.300 -0.003 0.000 0.856 199 R HN 0.347 nan 8.270 nan 0.000 0.437 200 K N 0.254 120.485 120.400 -0.283 0.000 2.057 200 K HA 0.123 4.443 4.320 0.000 0.000 0.206 200 K C 2.118 178.451 176.600 -0.445 0.000 1.050 200 K CA 1.432 57.380 56.287 -0.565 0.000 0.935 200 K CB -0.500 31.099 32.500 -1.502 0.000 0.715 200 K HN 0.317 nan 8.250 nan 0.000 0.439 201 I N 0.100 120.470 120.570 -0.333 0.000 2.439 201 I HA -0.243 3.927 4.170 0.000 0.000 0.251 201 I C 2.391 178.570 176.117 0.102 0.000 1.139 201 I CA 0.949 62.231 61.300 -0.030 0.000 1.438 201 I CB -0.231 37.864 38.000 0.158 0.000 1.085 201 I HN 0.203 nan 8.210 nan 0.000 0.427 202 H N 1.300 120.402 119.070 0.053 0.000 2.353 202 H HA -0.156 4.400 4.556 0.000 0.000 0.300 202 H C 2.155 177.482 175.328 -0.001 0.000 1.090 202 H CA 2.446 58.516 56.048 0.037 0.000 1.327 202 H CB -0.017 29.792 29.762 0.078 0.000 1.383 202 H HN 0.368 nan 8.280 nan 0.000 0.508 203 E N -0.089 120.016 120.200 -0.158 0.000 2.060 203 E HA 0.047 4.397 4.350 0.000 0.000 0.189 203 E C 2.436 178.965 176.600 -0.119 0.000 0.974 203 E CA 1.221 57.498 56.400 -0.205 0.000 0.808 203 E CB -0.768 28.863 29.700 -0.114 0.000 0.768 203 E HN 0.350 nan 8.360 nan 0.000 0.453 204 V N -0.588 119.288 119.914 -0.062 0.000 3.052 204 V HA 0.419 4.539 4.120 0.000 0.000 0.254 204 V C 1.820 177.935 176.094 0.035 0.000 1.100 204 V CA 0.599 62.901 62.300 0.003 0.000 1.112 204 V CB -0.819 31.046 31.823 0.069 0.000 0.738 204 V HN 0.997 nan 8.190 nan 0.000 0.469 205 G N -0.376 108.451 108.800 0.045 0.000 2.642 205 G HA2 -0.369 3.591 3.960 0.000 0.000 0.231 205 G HA3 -0.369 3.591 3.960 0.000 0.000 0.231 205 G C 0.192 175.204 174.900 0.187 0.000 1.338 205 G CA 0.518 45.685 45.100 0.112 0.000 0.883 205 G HN 0.217 nan 8.290 nan 0.000 0.570 206 Y N 1.247 121.597 120.300 0.083 0.000 2.509 206 Y HA 0.068 4.618 4.550 0.000 0.000 0.293 206 Y C 2.592 178.550 175.900 0.097 0.000 1.133 206 Y CA 2.022 60.184 58.100 0.103 0.000 1.283 206 Y CB -0.070 38.438 38.460 0.080 0.000 1.001 206 Y HN 0.493 nan 8.280 nan 0.000 0.555 207 D N -0.225 120.226 120.400 0.086 0.000 2.190 207 D HA -0.253 4.387 4.640 0.000 0.000 0.200 207 D C 1.920 178.186 176.300 -0.056 0.000 0.992 207 D CA 1.232 55.240 54.000 0.013 0.000 0.854 207 D CB -0.675 40.151 40.800 0.044 0.000 0.936 207 D HN 0.394 nan 8.370 nan 0.000 0.462 208 F N 1.188 121.049 119.950 -0.149 0.000 2.085 208 F HA -0.279 4.248 4.527 0.000 0.000 0.299 208 F C 2.002 177.640 175.800 -0.270 0.000 1.096 208 F CA 1.276 59.165 58.000 -0.185 0.000 1.227 208 F CB -0.201 38.694 39.000 -0.174 0.000 0.983 208 F HN -0.052 nan 8.300 nan 0.000 0.482 209 L N 0.501 121.489 121.223 -0.392 0.000 1.994 209 L HA -0.204 4.136 4.340 0.000 0.000 0.208 209 L C 2.898 179.489 176.870 -0.464 0.000 1.071 209 L CA 2.436 56.978 54.840 -0.496 0.000 0.745 209 L CB -2.254 39.440 42.059 -0.608 0.000 0.892 209 L HN 0.396 nan 8.230 nan 0.000 0.431 210 E N 0.270 120.254 120.200 -0.360 0.000 2.070 210 E HA -0.277 4.074 4.350 0.000 0.000 0.197 210 E C 1.979 178.413 176.600 -0.275 0.000 1.004 210 E CA 1.810 58.064 56.400 -0.245 0.000 0.805 210 E CB -0.696 nan 29.700 nan 0.000 0.744 210 E HN 0.659 nan 8.360 nan 0.000 0.451 211 E N -0.713 119.277 120.200 -0.350 0.000 2.072 211 E HA -0.123 4.227 4.350 0.000 0.000 0.190 211 E C 2.371 178.712 176.600 -0.432 0.000 0.982 211 E CA 1.100 57.298 56.400 -0.336 0.000 0.803 211 E CB -0.037 29.484 29.700 -0.299 0.000 0.755 211 E HN 0.539 nan 8.360 nan 0.000 0.453 212 E N 0.528 120.276 120.200 -0.753 0.000 2.051 212 E HA -0.151 4.199 4.350 0.000 0.000 0.192 212 E C 1.970 178.353 176.600 -0.362 0.000 0.991 212 E CA 1.866 57.863 56.400 -0.672 0.000 0.799 212 E CB -0.247 28.780 29.700 -1.121 0.000 0.748 212 E HN 0.084 nan 8.360 nan 0.000 0.449 213 T N 0.795 115.151 114.554 -0.331 0.000 2.635 213 T HA -0.199 4.151 4.350 0.000 0.000 0.267 213 T C 1.759 176.377 174.700 -0.138 0.000 1.040 213 T CA 1.893 63.877 62.100 -0.192 0.000 1.156 213 T CB -0.248 68.521 68.868 -0.165 0.000 0.863 213 T HN 0.188 nan 8.240 nan 0.000 0.430 214 K N 0.421 120.734 120.400 -0.146 0.000 2.057 214 K HA -0.015 4.305 4.320 0.000 0.000 0.206 214 K C 2.606 179.154 176.600 -0.087 0.000 1.050 214 K CA 0.872 57.099 56.287 -0.101 0.000 0.935 214 K CB -0.160 32.283 32.500 -0.096 0.000 0.715 214 K HN 0.167 nan 8.250 nan 0.000 0.439 215 R N 1.050 121.484 120.500 -0.110 0.000 2.091 215 R HA -0.126 4.214 4.340 0.000 0.000 0.238 215 R C 2.106 178.373 176.300 -0.054 0.000 1.136 215 R CA 1.363 57.415 56.100 -0.079 0.000 0.959 215 R CB -0.146 30.099 30.300 -0.091 0.000 0.856 215 R HN 0.145 nan 8.270 nan 0.000 0.437 216 L N 0.175 121.361 121.223 -0.062 0.000 2.270 216 L HA -0.052 4.289 4.340 0.000 0.000 0.210 216 L C 2.205 179.060 176.870 -0.025 0.000 1.104 216 L CA 0.425 55.248 54.840 -0.030 0.000 0.804 216 L CB -0.118 41.929 42.059 -0.020 0.000 0.937 216 L HN 0.220 nan 8.230 nan 0.000 0.450 217 L N -0.124 121.077 121.223 -0.036 0.000 2.093 217 L HA -0.196 4.144 4.340 0.000 0.000 0.208 217 L C 3.380 180.237 176.870 -0.021 0.000 1.085 217 L CA 1.362 56.187 54.840 -0.027 0.000 0.755 217 L CB -0.857 41.184 42.059 -0.031 0.000 0.904 217 L HN 0.253 nan 8.230 nan 0.000 0.435 218 R N 0.698 121.182 120.500 -0.026 0.000 2.066 218 R HA -0.084 4.256 4.340 0.000 0.000 0.232 218 R C 2.027 178.319 176.300 -0.013 0.000 1.131 218 R CA 1.508 57.596 56.100 -0.020 0.000 0.955 218 R CB -1.554 28.732 30.300 -0.023 0.000 0.851 218 R HN 0.281 nan 8.270 nan 0.000 0.432 219 L N 0.689 121.905 121.223 -0.013 0.000 2.013 219 L HA -0.226 4.114 4.340 0.000 0.000 0.212 219 L C 3.378 180.246 176.870 -0.004 0.000 1.073 219 L CA 2.690 57.526 54.840 -0.006 0.000 0.753 219 L CB -0.543 41.515 42.059 -0.002 0.000 0.890 219 L HN 0.577 nan 8.230 nan 0.000 0.432 220 K N -0.162 120.236 120.400 -0.005 0.000 2.167 220 K HA 0.165 4.485 4.320 0.000 0.000 0.203 220 K C 1.976 178.575 176.600 -0.002 0.000 1.052 220 K CA 1.086 57.372 56.287 -0.002 0.000 0.956 220 K CB -1.023 31.476 32.500 -0.001 0.000 0.735 220 K HN 0.422 nan 8.250 nan 0.000 0.451 221 A N 1.093 123.910 122.820 -0.005 0.000 2.235 221 A HA 0.425 4.745 4.320 0.000 0.000 0.208 221 A C 1.500 179.082 177.584 -0.003 0.000 1.172 221 A CA 0.496 52.531 52.037 -0.004 0.000 0.786 221 A CB -0.867 18.130 19.000 -0.006 0.000 0.804 221 A HN 0.609 nan 8.150 nan 0.000 0.479 222 G N -0.762 108.037 108.800 -0.003 0.000 2.599 222 G HA2 0.468 4.428 3.960 0.000 0.000 0.264 222 G HA3 0.468 4.428 3.960 0.000 0.000 0.264 222 G C 0.181 175.081 174.900 -0.000 0.000 1.200 222 G CA 0.118 45.217 45.100 -0.002 0.000 0.896 222 G HN 0.718 nan 8.290 nan 0.000 0.536 223 K N -1.477 118.923 120.400 0.000 0.000 2.202 223 K HA 0.849 5.169 4.320 0.000 0.000 0.264 223 K C 0.174 176.775 176.600 0.001 0.000 1.010 223 K CA 0.335 56.623 56.287 0.001 0.000 0.940 223 K CB 0.608 nan 32.500 nan 0.000 0.983 223 K HN 2.393 nan 8.250 nan 0.000 0.475 224 V N -1.986 117.929 119.914 0.001 0.000 3.243 224 V HA 0.645 4.765 4.120 0.000 0.000 0.272 224 V C 1.024 177.119 176.094 0.001 0.000 1.896 224 V CA 0.371 62.671 62.300 0.001 0.000 0.980 224 V CB 0.134 nan 31.823 nan 0.000 1.265 224 V HN 1.687 nan 8.190 nan 0.000 0.475 225 T N -0.690 113.864 114.554 0.001 0.000 4.853 225 T HA 0.352 4.703 4.350 0.000 0.000 0.484 225 T C 1.549 176.249 174.700 0.000 0.000 0.918 225 T CA 4.313 66.413 62.100 0.000 0.000 1.096 225 T CB -0.726 68.142 68.868 -0.001 0.000 1.123 225 T HN 2.535 nan 8.240 nan 0.000 0.402 226 E N -1.099 119.101 120.200 -0.001 0.000 2.011 226 E HA 0.405 4.755 4.350 0.000 0.000 0.191 226 E C 2.216 178.816 176.600 -0.000 0.000 0.979 226 E CA 3.179 59.578 56.400 -0.001 0.000 0.822 226 E CB -1.084 nan 29.700 nan 0.000 0.782 226 E HN 2.301 nan 8.360 nan 0.000 0.459 227 A N -2.538 120.281 122.820 -0.001 0.000 3.306 227 A HA -0.016 4.304 4.320 0.000 0.000 0.204 227 A C 2.117 179.699 177.584 -0.003 0.000 0.703 227 A CA 2.040 54.074 52.037 -0.004 0.000 2.095 227 A CB -1.940 17.057 19.000 -0.005 0.000 0.730 227 A HN 1.431 nan 8.150 nan 0.000 0.615 228 K N -0.683 119.716 120.400 -0.001 0.000 2.186 228 K HA 0.448 4.768 4.320 0.000 0.000 0.202 228 K C 2.437 179.038 176.600 0.002 0.000 1.052 228 K CA 2.201 58.488 56.287 0.000 0.000 0.965 228 K CB -1.242 nan 32.500 nan 0.000 0.746 228 K HN 1.786 nan 8.250 nan 0.000 0.457 229 K N 0.570 120.971 120.400 0.002 0.000 2.044 229 K HA -0.157 4.163 4.320 0.000 0.000 0.210 229 K C 2.469 179.071 176.600 0.003 0.000 1.049 229 K CA 2.498 58.787 56.287 0.003 0.000 0.927 229 K CB -1.444 31.057 32.500 0.003 0.000 0.713 229 K HN 0.787 nan 8.250 nan 0.000 0.443 230 E N -0.331 119.869 120.200 0.001 0.000 2.140 230 E HA 0.125 4.475 4.350 0.000 0.000 0.191 230 E C 2.302 178.902 176.600 0.000 0.000 0.973 230 E CA 1.354 57.754 56.400 -0.000 0.000 0.829 230 E CB -1.135 28.563 29.700 -0.004 0.000 0.781 230 E HN 0.847 nan 8.360 nan 0.000 0.466 231 E N 0.034 120.233 120.200 -0.001 0.000 2.147 231 E HA -0.115 4.235 4.350 0.000 0.000 0.199 231 E C 2.312 178.915 176.600 0.007 0.000 1.005 231 E CA 1.730 58.129 56.400 -0.001 0.000 0.810 231 E CB -1.217 28.482 29.700 -0.002 0.000 0.736 231 E HN 0.425 nan 8.360 nan 0.000 0.460 232 L N -0.414 120.815 121.223 0.010 0.000 2.162 232 L HA 0.011 4.351 4.340 0.000 0.000 0.205 232 L C 2.914 179.797 176.870 0.020 0.000 1.086 232 L CA 1.166 56.016 54.840 0.017 0.000 0.778 232 L CB -0.668 41.399 42.059 0.013 0.000 0.928 232 L HN 0.678 nan 8.230 nan 0.000 0.446 233 L N -1.054 120.177 121.223 0.014 0.000 2.012 233 L HA -0.197 4.143 4.340 0.000 0.000 0.210 233 L C 2.854 179.736 176.870 0.020 0.000 1.073 233 L CA 2.092 56.941 54.840 0.015 0.000 0.748 233 L CB -1.369 40.695 42.059 0.010 0.000 0.891 233 L HN 0.467 nan 8.230 nan 0.000 0.431 234 R N -0.434 120.074 120.500 0.014 0.000 2.115 234 R HA -0.286 4.054 4.340 0.000 0.000 0.239 234 R C 2.405 178.718 176.300 0.021 0.000 1.133 234 R CA 2.156 58.262 56.100 0.011 0.000 0.935 234 R CB -0.567 29.733 30.300 -0.001 0.000 0.853 234 R HN 0.450 nan 8.270 nan 0.000 0.433 235 K N 0.625 121.048 120.400 0.039 0.000 2.113 235 K HA -0.144 4.176 4.320 0.000 0.000 0.208 235 K C 2.147 178.839 176.600 0.154 0.000 1.047 235 K CA 1.244 57.600 56.287 0.115 0.000 0.928 235 K CB -0.175 32.409 32.500 0.140 0.000 0.716 235 K HN 0.139 nan 8.250 nan 0.000 0.446 236 L N 0.777 122.047 121.223 0.078 0.000 2.093 236 L HA -0.202 4.138 4.340 0.000 0.000 0.208 236 L C 1.851 178.755 176.870 0.057 0.000 1.085 236 L CA 0.927 55.798 54.840 0.052 0.000 0.755 236 L CB -0.295 41.778 42.059 0.024 0.000 0.904 236 L HN 0.267 nan 8.230 nan 0.000 0.435 237 N N 0.087 118.816 118.700 0.049 0.000 2.171 237 N HA -0.096 4.644 4.740 0.000 0.000 0.184 237 N C 1.877 177.410 175.510 0.038 0.000 1.021 237 N CA 1.220 54.296 53.050 0.044 0.000 0.854 237 N CB -0.139 38.369 38.487 0.035 0.000 0.994 237 N HN 0.303 nan 8.380 nan 0.000 0.426 238 I N 0.625 121.197 120.570 0.003 0.000 2.163 238 I HA -0.247 3.923 4.170 0.000 0.000 0.243 238 I C 2.142 178.361 176.117 0.170 0.000 1.085 238 I CA 0.776 62.002 61.300 -0.124 0.000 1.347 238 I CB -0.248 37.570 38.000 -0.303 0.000 1.044 238 I HN 0.050 nan 8.210 nan 0.000 0.408 239 L N 1.095 122.499 121.223 0.301 0.000 2.187 239 L HA -0.216 4.124 4.340 0.000 0.000 0.213 239 L C 2.590 179.606 176.870 0.243 0.000 1.100 239 L CA 1.763 56.761 54.840 0.263 0.000 0.765 239 L CB -0.622 41.402 42.059 -0.058 0.000 0.904 239 L HN 0.133 nan 8.230 nan 0.000 0.437 240 E N -1.344 118.938 120.200 0.137 0.000 2.153 240 E HA -0.148 4.202 4.350 0.000 0.000 0.194 240 E C 2.210 178.874 176.600 0.108 0.000 0.988 240 E CA 1.127 57.591 56.400 0.107 0.000 0.811 240 E CB -0.466 29.277 29.700 0.071 0.000 0.746 240 E HN 0.519 nan 8.360 nan 0.000 0.466 241 V N -0.100 119.841 119.914 0.044 0.000 2.324 241 V HA -0.224 3.896 4.120 0.000 0.000 0.250 241 V C 2.106 178.112 176.094 -0.147 0.000 1.060 241 V CA 2.157 64.388 62.300 -0.115 0.000 1.042 241 V CB -0.814 30.841 31.823 -0.280 0.000 0.650 241 V HN 0.533 nan 8.190 nan 0.000 0.450 242 F N 0.608 120.649 119.950 0.153 0.000 2.802 242 F HA 0.222 4.749 4.527 0.000 0.000 0.300 242 F C 1.616 177.574 175.800 0.264 0.000 1.168 242 F CA 0.295 58.422 58.000 0.212 0.000 1.433 242 F CB -1.034 38.081 39.000 0.192 0.000 1.115 242 F HN 0.120 nan 8.300 nan 0.000 0.582 243 R N 1.330 122.027 120.500 0.328 0.000 2.491 243 R HA 0.667 5.007 4.340 0.000 0.000 0.283 243 R C -0.363 176.079 176.300 0.238 0.000 1.072 243 R CA 0.497 56.789 56.100 0.321 0.000 1.048 243 R CB -1.143 29.283 30.300 0.210 0.000 0.983 243 R HN 0.222 nan 8.270 nan 0.000 0.450 244 V N -0.747 119.288 119.914 0.203 0.000 3.040 244 V HA 0.713 4.833 4.120 0.000 0.000 0.312 244 V C 1.095 177.180 176.094 -0.015 0.000 1.115 244 V CA 0.140 62.461 62.300 0.034 0.000 0.998 244 V CB 1.168 32.936 31.823 -0.091 0.000 1.042 244 V HN 1.358 nan 8.190 nan 0.000 0.433 245 H N 2.444 121.500 119.070 -0.024 0.000 2.268 245 H HA 0.653 5.209 4.556 0.000 0.000 0.313 245 H C 1.358 176.650 175.328 -0.061 0.000 1.056 245 H CA 1.950 57.985 56.048 -0.022 0.000 1.369 245 H CB -0.364 29.395 29.762 -0.005 0.000 1.422 245 H HN 1.385 nan 8.280 nan 0.000 0.520 246 K N 0.932 121.292 120.400 -0.067 0.000 2.249 246 K HA 0.797 5.117 4.320 0.000 0.000 0.280 246 K C 0.144 176.652 176.600 -0.152 0.000 1.033 246 K CA 0.198 56.433 56.287 -0.087 0.000 0.946 246 K CB -0.092 nan 32.500 nan 0.000 1.005 246 K HN 1.376 nan 8.250 nan 0.000 0.469 247 V N 0.000 119.799 119.914 -0.191 0.000 2.409 247 V HA 0.000 4.120 4.120 0.000 0.000 0.244 247 V CA 0.000 62.164 62.300 -0.227 0.000 1.235 247 V CB 0.000 31.567 31.823 -0.427 0.000 1.184 247 V HN 0.000 nan 8.190 nan 0.000 0.556