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 3c5s_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVKVEESGGG LVQPGGSMKI ScVVSGLTFS NYWMSWVRQS PEKGLEWVAE DATA SEQUENCE ISDNYATYYA ESVKGKFTIS RDDSKSRLYL QLRTEDTGIY YcFLPMXXXX DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPXXXX XXXXXSMVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSTW PSETVTcNVA DATA SEQUENCE HPASSTKVDK KIVPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.553 176.600 -0.079 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 1 E CB 0.000 29.701 29.700 0.002 0.000 0.812 2 V N 3.532 123.358 119.914 -0.147 0.000 2.555 2 V HA 0.264 4.384 4.120 -0.000 0.000 0.286 2 V C 0.253 176.246 176.094 -0.168 0.000 1.044 2 V CA 0.294 62.415 62.300 -0.298 0.000 1.026 2 V CB 1.115 32.462 31.823 -0.794 0.000 0.981 2 V HN 0.431 nan 8.190 nan 0.000 0.480 3 K N 3.870 124.187 120.400 -0.138 0.000 2.426 3 K HA 0.602 4.922 4.320 -0.000 0.000 0.254 3 K C -1.632 174.934 176.600 -0.057 0.000 0.936 3 K CA -0.495 55.757 56.287 -0.059 0.000 0.801 3 K CB 2.119 34.602 32.500 -0.028 0.000 1.139 3 K HN 0.479 nan 8.250 nan 0.000 0.424 4 V N 3.415 123.324 119.914 -0.007 0.000 2.417 4 V HA 0.379 4.498 4.120 -0.000 0.000 0.291 4 V C -0.402 175.721 176.094 0.048 0.000 1.024 4 V CA -0.700 61.606 62.300 0.009 0.000 0.861 4 V CB 1.434 33.275 31.823 0.031 0.000 0.985 4 V HN 0.798 nan 8.190 nan 0.000 0.436 5 E N 3.140 123.359 120.200 0.032 0.000 2.283 5 E HA 0.478 4.828 4.350 -0.000 0.000 0.258 5 E C -1.085 175.548 176.600 0.055 0.000 0.893 5 E CA -0.574 55.854 56.400 0.047 0.000 0.798 5 E CB 1.518 31.233 29.700 0.026 0.000 1.242 5 E HN 0.759 nan 8.360 nan 0.000 0.414 6 E N 1.383 121.640 120.200 0.095 0.000 2.283 6 E HA 0.479 4.829 4.350 -0.000 0.000 0.271 6 E C -0.725 175.936 176.600 0.103 0.000 1.031 6 E CA -0.243 56.244 56.400 0.145 0.000 0.868 6 E CB 1.676 31.515 29.700 0.231 0.000 1.094 6 E HN 0.488 nan 8.360 nan 0.000 0.401 7 S N -0.427 115.336 115.700 0.105 0.000 2.656 7 S HA 0.748 5.218 4.470 -0.000 0.000 0.273 7 S C 0.552 175.174 174.600 0.035 0.000 1.168 7 S CA -0.443 57.789 58.200 0.054 0.000 0.817 7 S CB 1.585 64.804 63.200 0.032 0.000 1.146 7 S HN 0.964 nan 8.310 nan 0.000 0.475 8 G N -0.523 108.277 108.800 -0.000 0.000 2.179 8 G HA2 0.055 4.015 3.960 -0.000 0.000 0.220 8 G HA3 0.055 4.015 3.960 -0.000 0.000 0.220 8 G C 0.638 175.499 174.900 -0.066 0.000 0.990 8 G CA 0.046 45.129 45.100 -0.028 0.000 0.646 8 G HN 1.533 nan 8.290 nan 0.000 0.517 9 G N -0.236 108.526 108.800 -0.064 0.000 2.594 9 G HA2 0.697 4.657 3.960 -0.000 0.000 0.243 9 G HA3 0.697 4.657 3.960 -0.000 0.000 0.243 9 G C 0.660 175.523 174.900 -0.062 0.000 1.229 9 G CA 1.033 46.083 45.100 -0.083 0.000 0.843 9 G HN 1.631 nan 8.290 nan 0.000 0.578 10 G N -0.793 107.971 108.800 -0.059 0.000 2.392 10 G HA2 0.466 4.426 3.960 -0.000 0.000 0.260 10 G HA3 0.466 4.426 3.960 -0.000 0.000 0.260 10 G C -1.781 173.111 174.900 -0.013 0.000 1.226 10 G CA -0.519 44.559 45.100 -0.038 0.000 0.913 10 G HN 1.106 nan 8.290 nan 0.000 0.483 11 L N 0.582 121.814 121.223 0.015 0.000 2.295 11 L HA 0.890 5.230 4.340 -0.000 0.000 0.285 11 L C -0.318 176.584 176.870 0.054 0.000 1.035 11 L CA -0.876 54.005 54.840 0.069 0.000 0.806 11 L CB 1.386 43.522 42.059 0.128 0.000 1.214 11 L HN 0.851 nan 8.230 nan 0.000 0.426 12 V N 4.818 124.770 119.914 0.063 0.000 3.049 12 V HA 0.481 4.601 4.120 -0.000 0.000 0.309 12 V C -0.672 175.456 176.094 0.056 0.000 1.148 12 V CA -0.616 61.708 62.300 0.040 0.000 0.990 12 V CB 2.475 34.300 31.823 0.003 0.000 1.039 12 V HN 0.903 nan 8.190 nan 0.000 0.430 13 Q N 4.613 124.436 119.800 0.038 0.000 2.340 13 Q HA 0.342 4.682 4.340 -0.000 0.000 0.249 13 Q C -2.426 173.591 176.000 0.029 0.000 0.957 13 Q CA -1.455 54.367 55.803 0.032 0.000 0.882 13 Q CB 0.716 29.463 28.738 0.015 0.000 1.235 13 Q HN 0.513 nan 8.270 nan 0.000 0.439 14 P HA -0.073 nan 4.420 nan 0.000 0.265 14 P C 0.403 177.713 177.300 0.017 0.000 1.187 14 P CA 1.105 64.222 63.100 0.028 0.000 0.766 14 P CB 0.415 32.129 31.700 0.024 0.000 0.820 15 G N 1.322 110.133 108.800 0.018 0.000 2.175 15 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.244 15 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.244 15 G C 0.581 175.485 174.900 0.006 0.000 0.982 15 G CA -0.156 44.950 45.100 0.010 0.000 0.641 15 G HN 0.888 nan 8.290 nan 0.000 0.527 16 G N -0.705 108.099 108.800 0.008 0.000 2.532 16 G HA2 0.694 4.653 3.960 -0.000 0.000 0.291 16 G HA3 0.694 4.653 3.960 -0.000 0.000 0.291 16 G C -0.213 174.680 174.900 -0.011 0.000 1.349 16 G CA 0.536 45.634 45.100 -0.003 0.000 1.038 16 G HN 0.927 nan 8.290 nan 0.000 0.518 17 S N -0.953 114.728 115.700 -0.032 0.000 2.569 17 S HA 0.741 5.210 4.470 -0.000 0.000 0.280 17 S C -0.656 173.891 174.600 -0.087 0.000 1.111 17 S CA -0.486 57.679 58.200 -0.057 0.000 0.887 17 S CB 1.785 64.953 63.200 -0.054 0.000 1.095 17 S HN 0.727 nan 8.310 nan 0.000 0.476 18 M N 2.160 121.677 119.600 -0.140 0.000 2.471 18 M HA 0.467 4.947 4.480 -0.000 0.000 0.284 18 M C -2.318 173.847 176.300 -0.224 0.000 1.203 18 M CA -0.474 54.726 55.300 -0.168 0.000 0.915 18 M CB 1.925 34.411 32.600 -0.191 0.000 1.734 18 M HN 0.599 nan 8.290 nan 0.000 0.485 19 K N 5.385 125.675 120.400 -0.183 0.000 2.358 19 K HA 0.691 5.011 4.320 -0.000 0.000 0.260 19 K C -1.250 175.255 176.600 -0.158 0.000 0.956 19 K CA -0.656 55.523 56.287 -0.180 0.000 0.834 19 K CB 1.186 33.620 32.500 -0.110 0.000 1.102 19 K HN 0.704 nan 8.250 nan 0.000 0.431 20 I N -0.121 120.304 120.570 -0.242 0.000 2.982 20 I HA 0.685 4.854 4.170 -0.000 0.000 0.312 20 I C -0.546 175.572 176.117 0.001 0.000 1.041 20 I CA -0.777 60.416 61.300 -0.179 0.000 1.053 20 I CB 2.089 39.875 38.000 -0.358 0.000 1.248 20 I HN 0.679 nan 8.210 nan 0.000 0.471 21 S N 1.530 117.328 115.700 0.164 0.000 2.615 21 S HA 0.803 5.272 4.470 -0.000 0.000 0.269 21 S C -0.817 173.952 174.600 0.282 0.000 1.161 21 S CA -0.547 57.795 58.200 0.236 0.000 0.817 21 S CB 1.309 64.509 63.200 0.001 0.000 1.131 21 S HN 1.394 nan 8.310 nan 0.000 0.467 22 c N 0.044 118.717 118.600 0.120 0.000 2.985 22 c HA 0.912 5.482 4.570 -0.000 0.000 0.314 22 c C -0.500 173.550 174.090 -0.066 0.000 1.215 22 c CA -0.666 55.682 56.329 0.030 0.000 1.414 22 c CB 0.657 43.155 42.510 -0.020 0.000 1.842 22 c HN 1.160 nan 8.230 nan 0.000 0.477 23 V N 2.695 122.574 119.914 -0.058 0.000 2.581 23 V HA 0.860 4.980 4.120 -0.000 0.000 0.303 23 V C -0.522 175.552 176.094 -0.033 0.000 1.041 23 V CA -0.195 62.050 62.300 -0.092 0.000 0.907 23 V CB 1.915 33.677 31.823 -0.102 0.000 0.994 23 V HN 0.982 nan 8.190 nan 0.000 0.442 24 V N 5.656 125.570 119.914 -0.000 0.000 2.680 24 V HA 0.798 4.918 4.120 -0.000 0.000 0.309 24 V C -0.140 175.946 176.094 -0.014 0.000 1.052 24 V CA -0.275 62.036 62.300 0.017 0.000 0.908 24 V CB 1.971 33.853 31.823 0.098 0.000 1.001 24 V HN 1.072 nan 8.190 nan 0.000 0.431 25 S N 1.199 116.861 115.700 -0.063 0.000 2.632 25 S HA 0.852 5.321 4.470 -0.000 0.000 0.289 25 S C 0.572 175.106 174.600 -0.110 0.000 1.115 25 S CA -0.066 58.095 58.200 -0.065 0.000 0.889 25 S CB 1.848 65.017 63.200 -0.051 0.000 1.116 25 S HN 2.267 nan 8.310 nan 0.000 0.486 26 G N -0.281 108.467 108.800 -0.088 0.000 2.176 26 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.253 26 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.253 26 G C -0.387 174.431 174.900 -0.136 0.000 0.979 26 G CA 0.596 45.632 45.100 -0.106 0.000 0.641 26 G HN 1.734 nan 8.290 nan 0.000 0.530 27 L N -4.130 117.014 121.223 -0.131 0.000 2.600 27 L HA 0.884 5.224 4.340 -0.000 0.000 0.257 27 L C -0.046 176.839 176.870 0.024 0.000 1.048 27 L CA -0.990 53.792 54.840 -0.097 0.000 0.869 27 L CB 0.489 42.342 42.059 -0.343 0.000 1.482 27 L HN -0.019 nan 8.230 nan 0.000 0.408 28 T N 1.554 116.190 114.554 0.137 0.000 2.987 28 T HA 0.190 4.540 4.350 -0.000 0.000 0.288 28 T C 0.876 175.741 174.700 0.275 0.000 0.981 28 T CA 0.168 62.377 62.100 0.182 0.000 1.031 28 T CB -0.719 68.240 68.868 0.151 0.000 0.976 28 T HN 0.553 nan 8.240 nan 0.000 0.612 29 F N 3.685 123.683 119.950 0.081 0.000 2.063 29 F HA -0.305 4.222 4.527 -0.000 0.000 0.298 29 F C 2.573 178.480 175.800 0.178 0.000 1.105 29 F CA 2.366 60.418 58.000 0.087 0.000 1.215 29 F CB -0.390 38.624 39.000 0.024 0.000 0.972 29 F HN 0.576 nan 8.300 nan 0.000 0.483 30 S N -0.714 115.205 115.700 0.366 0.000 2.493 30 S HA -0.236 4.234 4.470 -0.000 0.000 0.243 30 S C 1.355 176.026 174.600 0.119 0.000 0.991 30 S CA 1.557 59.914 58.200 0.261 0.000 0.957 30 S CB -1.129 62.215 63.200 0.240 0.000 0.756 30 S HN 0.704 nan 8.310 nan 0.000 0.521 31 N N -0.766 117.983 118.700 0.082 0.000 2.280 31 N HA 0.177 4.917 4.740 -0.000 0.000 0.192 31 N C -0.994 174.331 175.510 -0.309 0.000 1.109 31 N CA 0.042 53.033 53.050 -0.098 0.000 0.855 31 N CB 0.276 38.660 38.487 -0.171 0.000 0.974 31 N HN 0.397 nan 8.380 nan 0.000 0.482 32 Y N -0.165 120.056 120.300 -0.133 0.000 2.393 32 Y HA 0.273 4.823 4.550 -0.000 0.000 0.341 32 Y C -0.239 175.645 175.900 -0.026 0.000 0.988 32 Y CA -1.228 56.770 58.100 -0.169 0.000 1.078 32 Y CB 0.653 38.975 38.460 -0.231 0.000 1.203 32 Y HN -0.041 nan 8.280 nan 0.000 0.453 33 W N 4.227 125.491 121.300 -0.059 0.000 2.158 33 W HA 0.320 4.979 4.660 -0.000 0.000 0.339 33 W C -0.425 176.021 176.519 -0.122 0.000 1.294 33 W CA -1.059 56.243 57.345 -0.071 0.000 1.231 33 W CB 0.061 29.477 29.460 -0.073 0.000 1.143 33 W HN 0.236 nan 8.180 nan 0.000 0.571 34 M N 2.552 122.221 119.600 0.115 0.000 2.395 34 M HA 0.353 4.833 4.480 -0.000 0.000 0.307 34 M C -0.113 176.194 176.300 0.011 0.000 1.091 34 M CA -0.682 54.591 55.300 -0.045 0.000 0.919 34 M CB 1.908 34.451 32.600 -0.095 0.000 1.662 34 M HN 0.440 nan 8.290 nan 0.000 0.440 35 S N 0.962 116.624 115.700 -0.063 0.000 2.627 35 S HA 0.819 5.289 4.470 -0.000 0.000 0.283 35 S C -2.034 172.514 174.600 -0.086 0.000 1.127 35 S CA -0.756 57.494 58.200 0.084 0.000 0.863 35 S CB 1.896 65.325 63.200 0.381 0.000 1.121 35 S HN 0.695 nan 8.310 nan 0.000 0.479 36 W N 0.618 121.997 121.300 0.131 0.000 2.587 36 W HA 0.691 5.351 4.660 -0.000 0.000 0.324 36 W C -1.199 175.421 176.519 0.168 0.000 1.040 36 W CA -0.612 56.838 57.345 0.175 0.000 1.222 36 W CB 2.186 31.753 29.460 0.179 0.000 1.381 36 W HN 0.598 nan 8.180 nan 0.000 0.483 37 V N 4.323 124.529 119.914 0.487 0.000 2.577 37 V HA 0.554 4.674 4.120 -0.000 0.000 0.303 37 V C -0.154 176.177 176.094 0.395 0.000 1.042 37 V CA -1.312 61.227 62.300 0.399 0.000 0.872 37 V CB 1.437 33.470 31.823 0.350 0.000 0.998 37 V HN 0.591 nan 8.190 nan 0.000 0.423 38 R N 3.328 123.917 120.500 0.149 0.000 2.720 38 R HA 0.805 5.145 4.340 -0.000 0.000 0.272 38 R C -0.842 175.500 176.300 0.070 0.000 0.991 38 R CA -0.865 55.165 56.100 -0.118 0.000 1.010 38 R CB 2.172 32.021 30.300 -0.752 0.000 1.141 38 R HN 0.675 nan 8.270 nan 0.000 0.494 39 Q N 1.717 121.563 119.800 0.077 0.000 2.310 39 Q HA 0.338 4.678 4.340 -0.000 0.000 0.270 39 Q C -1.526 174.515 176.000 0.069 0.000 1.025 39 Q CA -0.555 55.328 55.803 0.133 0.000 0.772 39 Q CB 2.009 30.920 28.738 0.288 0.000 1.253 39 Q HN 0.901 nan 8.270 nan 0.000 0.450 40 S N 2.200 117.936 115.700 0.060 0.000 2.634 40 S HA 0.576 5.046 4.470 -0.000 0.000 0.296 40 S C -2.221 172.415 174.600 0.060 0.000 1.104 40 S CA -1.266 56.972 58.200 0.062 0.000 0.920 40 S CB 1.498 64.736 63.200 0.062 0.000 1.111 40 S HN 0.525 nan 8.310 nan 0.000 0.493 41 P HA -0.150 nan 4.420 nan 0.000 0.217 41 P C 1.207 178.537 177.300 0.049 0.000 1.148 41 P CA 1.388 64.521 63.100 0.055 0.000 0.828 41 P CB 0.076 31.814 31.700 0.063 0.000 0.783 42 E N -1.162 119.069 120.200 0.052 0.000 2.460 42 E HA -0.006 4.344 4.350 -0.000 0.000 0.200 42 E C 0.906 177.532 176.600 0.044 0.000 1.011 42 E CA 0.697 57.125 56.400 0.046 0.000 0.912 42 E CB 0.008 29.737 29.700 0.047 0.000 0.953 42 E HN 0.126 nan 8.360 nan 0.000 0.494 43 K N 0.937 121.366 120.400 0.048 0.000 2.501 43 K HA 0.254 4.574 4.320 -0.000 0.000 0.204 43 K C 0.876 177.507 176.600 0.051 0.000 1.067 43 K CA 0.283 56.599 56.287 0.050 0.000 1.060 43 K CB 1.275 33.809 32.500 0.056 0.000 0.873 43 K HN 0.202 nan 8.250 nan 0.000 0.540 44 G N 2.277 111.103 108.800 0.044 0.000 2.627 44 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.312 44 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.312 44 G C -0.126 174.808 174.900 0.056 0.000 1.299 44 G CA -0.033 45.090 45.100 0.038 0.000 0.989 44 G HN 0.239 nan 8.290 nan 0.000 0.547 45 L N 1.133 122.389 121.223 0.056 0.000 2.290 45 L HA 0.528 4.868 4.340 -0.000 0.000 0.284 45 L C 0.503 177.454 176.870 0.136 0.000 1.078 45 L CA -0.037 54.864 54.840 0.102 0.000 0.815 45 L CB 1.351 43.462 42.059 0.087 0.000 1.162 45 L HN 0.656 nan 8.230 nan 0.000 0.435 46 E N 3.408 123.708 120.200 0.166 0.000 2.216 46 E HA 0.107 4.457 4.350 -0.000 0.000 0.260 46 E C -1.341 175.427 176.600 0.281 0.000 0.880 46 E CA -0.839 55.681 56.400 0.200 0.000 0.765 46 E CB 1.191 30.974 29.700 0.138 0.000 1.174 46 E HN 0.481 nan 8.360 nan 0.000 0.417 47 W N 5.919 127.305 121.300 0.143 0.000 2.264 47 W HA 0.101 4.761 4.660 -0.000 0.000 0.331 47 W C 0.458 177.106 176.519 0.215 0.000 1.364 47 W CA 0.291 57.747 57.345 0.185 0.000 1.253 47 W CB 0.855 30.411 29.460 0.159 0.000 1.215 47 W HN 0.374 nan 8.180 nan 0.000 0.561 48 V N 2.545 122.260 119.914 -0.332 0.000 3.473 48 V HA 0.691 4.810 4.120 -0.000 0.000 0.253 48 V C 0.399 176.130 176.094 -0.605 0.000 1.340 48 V CA 0.389 62.504 62.300 -0.309 0.000 1.103 48 V CB -0.596 31.322 31.823 0.158 0.000 0.881 48 V HN 1.007 nan 8.190 nan 0.000 0.451 49 A N -0.103 122.253 122.820 -0.773 0.000 2.605 49 A HA 0.806 5.125 4.320 -0.000 0.000 0.294 49 A C -1.179 176.272 177.584 -0.221 0.000 1.062 49 A CA -0.154 51.590 52.037 -0.488 0.000 0.682 49 A CB 1.781 20.813 19.000 0.054 0.000 1.278 49 A HN 0.474 nan 8.150 nan 0.000 0.410 50 E N 0.730 120.885 120.200 -0.075 0.000 2.343 50 E HA 0.721 5.071 4.350 -0.000 0.000 0.278 50 E C -1.716 174.949 176.600 0.109 0.000 0.910 50 E CA -0.474 56.047 56.400 0.201 0.000 0.757 50 E CB 1.950 31.971 29.700 0.534 0.000 1.218 50 E HN 0.821 nan 8.360 nan 0.000 0.435 51 I N 1.882 122.519 120.570 0.113 0.000 3.322 51 I HA 0.265 4.435 4.170 -0.000 0.000 0.313 51 I C 0.742 176.893 176.117 0.057 0.000 1.129 51 I CA 0.084 61.436 61.300 0.087 0.000 0.963 51 I CB 1.820 39.897 38.000 0.128 0.000 1.273 51 I HN 0.915 nan 8.210 nan 0.000 0.473 52 S N 0.497 116.072 115.700 -0.207 0.000 2.446 52 S HA -0.313 4.156 4.470 -0.000 0.000 0.328 52 S C 0.598 175.146 174.600 -0.088 0.000 1.346 52 S CA 2.124 60.259 58.200 -0.109 0.000 1.166 52 S CB -1.459 61.712 63.200 -0.048 0.000 1.238 52 S HN 0.786 nan 8.310 nan 0.000 0.770 53 D N 2.003 122.336 120.400 -0.112 0.000 2.368 53 D HA 0.189 4.829 4.640 -0.000 0.000 0.218 53 D C 0.371 176.618 176.300 -0.089 0.000 1.112 53 D CA 0.197 54.156 54.000 -0.069 0.000 0.834 53 D CB -0.325 40.450 40.800 -0.042 0.000 0.953 53 D HN 0.555 nan 8.370 nan 0.000 0.505 54 N N 0.887 119.493 118.700 -0.157 0.000 2.735 54 N HA -0.257 4.483 4.740 -0.000 0.000 0.248 54 N C -0.598 174.913 175.510 0.001 0.000 1.083 54 N CA 0.420 53.404 53.050 -0.109 0.000 0.703 54 N CB -1.814 36.658 38.487 -0.026 0.000 1.005 54 N HN 0.313 nan 8.380 nan 0.000 0.550 55 Y N -3.086 117.224 120.300 0.017 0.000 3.225 55 Y HA -0.290 4.260 4.550 -0.000 0.000 0.211 55 Y C 1.220 177.100 175.900 -0.033 0.000 1.223 55 Y CA 0.392 58.502 58.100 0.016 0.000 1.284 55 Y CB -2.154 36.331 38.460 0.042 0.000 1.367 55 Y HN 0.434 nan 8.280 nan 0.000 0.566 56 A N 0.703 123.541 122.820 0.030 0.000 2.540 56 A HA 0.441 4.761 4.320 -0.000 0.000 0.239 56 A C 0.907 178.363 177.584 -0.214 0.000 1.061 56 A CA 0.655 52.624 52.037 -0.114 0.000 0.758 56 A CB 0.093 19.020 19.000 -0.120 0.000 0.991 56 A HN 0.641 nan 8.150 nan 0.000 0.502 57 T N 0.058 114.368 114.554 -0.407 0.000 2.885 57 T HA 0.729 5.079 4.350 -0.000 0.000 0.285 57 T C -0.843 173.324 174.700 -0.889 0.000 1.019 57 T CA -0.499 61.328 62.100 -0.455 0.000 1.010 57 T CB 0.999 69.714 68.868 -0.256 0.000 1.022 57 T HN 0.457 nan 8.240 nan 0.000 0.466 58 Y N -0.059 120.056 120.300 -0.307 0.000 2.492 58 Y HA 0.652 5.202 4.550 -0.000 0.000 0.346 58 Y C -1.090 174.530 175.900 -0.466 0.000 0.997 58 Y CA -1.266 56.755 58.100 -0.131 0.000 1.025 58 Y CB 1.976 40.547 38.460 0.184 0.000 1.263 58 Y HN 0.699 nan 8.280 nan 0.000 0.454 59 Y N 0.263 120.676 120.300 0.188 0.000 2.512 59 Y HA 0.706 5.256 4.550 -0.000 0.000 0.348 59 Y C 0.017 175.916 175.900 -0.001 0.000 0.990 59 Y CA -1.671 56.396 58.100 -0.056 0.000 1.033 59 Y CB 1.787 40.240 38.460 -0.011 0.000 1.259 59 Y HN 0.744 nan 8.280 nan 0.000 0.461 60 A N 1.883 124.698 122.820 -0.009 0.000 2.511 60 A HA 0.141 4.460 4.320 -0.000 0.000 0.242 60 A C 1.184 178.845 177.584 0.130 0.000 1.069 60 A CA -0.325 51.802 52.037 0.151 0.000 0.763 60 A CB 0.278 19.325 19.000 0.079 0.000 1.001 60 A HN 0.870 nan 8.150 nan 0.000 0.498 61 E N 1.753 122.043 120.200 0.149 0.000 2.114 61 E HA -0.217 4.132 4.350 -0.000 0.000 0.199 61 E C 2.347 178.955 176.600 0.013 0.000 1.008 61 E CA 1.959 58.409 56.400 0.083 0.000 0.810 61 E CB -0.585 29.167 29.700 0.086 0.000 0.739 61 E HN 0.909 nan 8.360 nan 0.000 0.456 62 S N 0.074 115.776 115.700 0.002 0.000 2.440 62 S HA -0.115 4.354 4.470 -0.000 0.000 0.238 62 S C 2.013 176.513 174.600 -0.167 0.000 1.010 62 S CA 1.388 59.554 58.200 -0.055 0.000 0.972 62 S CB -0.315 62.867 63.200 -0.030 0.000 0.774 62 S HN 0.218 nan 8.310 nan 0.000 0.501 63 V N -2.845 116.936 119.914 -0.222 0.000 3.548 63 V HA 0.415 4.535 4.120 -0.000 0.000 0.279 63 V C 0.499 176.372 176.094 -0.367 0.000 1.446 63 V CA -0.486 61.524 62.300 -0.483 0.000 1.023 63 V CB -0.677 30.630 31.823 -0.859 0.000 0.820 63 V HN 0.280 nan 8.190 nan 0.000 0.438 64 K N 1.690 121.970 120.400 -0.200 0.000 2.530 64 K HA 0.248 4.568 4.320 -0.000 0.000 0.280 64 K C 1.347 177.800 176.600 -0.245 0.000 1.004 64 K CA 1.466 57.618 56.287 -0.225 0.000 1.071 64 K CB -0.104 32.367 32.500 -0.049 0.000 0.876 64 K HN 0.993 nan 8.250 nan 0.000 0.487 65 G N 3.493 112.101 108.800 -0.320 0.000 2.205 65 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.261 65 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.261 65 G C 0.749 175.558 174.900 -0.152 0.000 0.980 65 G CA 0.673 45.653 45.100 -0.201 0.000 0.632 65 G HN 0.712 nan 8.290 nan 0.000 0.533 66 K N -1.292 119.005 120.400 -0.172 0.000 2.313 66 K HA 0.324 4.643 4.320 -0.000 0.000 0.197 66 K C 0.127 176.830 176.600 0.172 0.000 1.061 66 K CA 0.343 56.601 56.287 -0.048 0.000 0.980 66 K CB 0.462 32.877 32.500 -0.142 0.000 0.888 66 K HN 0.245 nan 8.250 nan 0.000 0.502 67 F N 1.213 121.026 119.950 -0.228 0.000 2.492 67 F HA 0.352 4.879 4.527 -0.000 0.000 0.327 67 F C 0.070 175.723 175.800 -0.244 0.000 1.079 67 F CA -1.070 56.822 58.000 -0.181 0.000 0.967 67 F CB 1.983 40.933 39.000 -0.084 0.000 1.169 67 F HN -0.309 nan 8.300 nan 0.000 0.472 68 T N 4.390 118.999 114.554 0.092 0.000 2.881 68 T HA 0.475 4.824 4.350 -0.000 0.000 0.291 68 T C -0.616 174.219 174.700 0.225 0.000 0.990 68 T CA -0.404 61.793 62.100 0.161 0.000 0.976 68 T CB 1.570 70.470 68.868 0.052 0.000 0.970 68 T HN 0.490 nan 8.240 nan 0.000 0.438 69 I N 3.492 124.291 120.570 0.381 0.000 2.437 69 I HA 0.702 4.872 4.170 -0.000 0.000 0.298 69 I C -0.161 176.091 176.117 0.225 0.000 0.984 69 I CA -0.065 61.405 61.300 0.284 0.000 1.214 69 I CB 0.942 39.110 38.000 0.279 0.000 1.365 69 I HN 0.834 nan 8.210 nan 0.000 0.469 70 S N 6.905 122.760 115.700 0.258 0.000 2.625 70 S HA 0.727 5.197 4.470 -0.000 0.000 0.271 70 S C -1.022 173.769 174.600 0.320 0.000 1.161 70 S CA -1.049 57.274 58.200 0.205 0.000 0.820 70 S CB 2.153 65.425 63.200 0.121 0.000 1.137 70 S HN 0.876 nan 8.310 nan 0.000 0.470 71 R N -0.026 120.602 120.500 0.214 0.000 2.698 71 R HA 0.679 5.019 4.340 -0.000 0.000 0.275 71 R C -2.295 174.105 176.300 0.166 0.000 1.001 71 R CA -0.639 55.622 56.100 0.269 0.000 0.896 71 R CB 1.730 32.235 30.300 0.342 0.000 1.218 71 R HN 0.587 nan 8.270 nan 0.000 0.462 72 D N 1.543 122.039 120.400 0.159 0.000 2.420 72 D HA 0.175 4.815 4.640 -0.000 0.000 0.255 72 D C -0.326 175.948 176.300 -0.044 0.000 1.185 72 D CA -0.385 53.659 54.000 0.074 0.000 0.904 72 D CB 1.460 42.347 40.800 0.146 0.000 1.102 72 D HN 0.500 nan 8.370 nan 0.000 0.534 73 D N 0.852 121.318 120.400 0.110 0.000 2.144 73 D HA -0.158 4.481 4.640 -0.000 0.000 0.199 73 D C 1.954 178.264 176.300 0.016 0.000 0.984 73 D CA 1.061 55.169 54.000 0.180 0.000 0.834 73 D CB 0.134 41.139 40.800 0.341 0.000 0.955 73 D HN 0.483 nan 8.370 nan 0.000 0.465 74 S N -0.082 115.629 115.700 0.019 0.000 2.447 74 S HA -0.065 4.405 4.470 -0.000 0.000 0.233 74 S C 1.561 176.124 174.600 -0.061 0.000 1.006 74 S CA 0.695 58.894 58.200 -0.001 0.000 0.957 74 S CB -0.060 63.153 63.200 0.020 0.000 0.773 74 S HN 0.167 nan 8.310 nan 0.000 0.507 75 K N 0.630 120.954 120.400 -0.127 0.000 2.358 75 K HA 0.304 4.624 4.320 -0.000 0.000 0.200 75 K C -0.047 176.344 176.600 -0.348 0.000 1.030 75 K CA 0.291 56.476 56.287 -0.170 0.000 1.097 75 K CB 0.334 32.772 32.500 -0.104 0.000 0.862 75 K HN 0.253 nan 8.250 nan 0.000 0.534 76 S N 1.346 116.692 115.700 -0.591 0.000 3.581 76 S HA -0.207 4.263 4.470 -0.000 0.000 0.354 76 S C -0.096 173.759 174.600 -1.241 0.000 1.059 76 S CA 0.853 58.372 58.200 -1.135 0.000 1.060 76 S CB -1.072 61.882 63.200 -0.409 0.000 0.908 76 S HN 0.448 nan 8.310 nan 0.000 0.475 77 R N 0.171 120.030 120.500 -1.068 0.000 2.534 77 R HA 0.694 5.034 4.340 -0.000 0.000 0.301 77 R C -0.809 175.208 176.300 -0.473 0.000 0.961 77 R CA -0.831 54.883 56.100 -0.643 0.000 0.871 77 R CB 0.811 30.778 30.300 -0.555 0.000 1.170 77 R HN 0.213 nan 8.270 nan 0.000 0.446 78 L N 4.077 125.173 121.223 -0.211 0.000 2.331 78 L HA 0.551 4.891 4.340 -0.000 0.000 0.275 78 L C -1.719 175.105 176.870 -0.077 0.000 1.022 78 L CA -0.321 54.546 54.840 0.044 0.000 0.812 78 L CB 1.300 43.466 42.059 0.177 0.000 1.257 78 L HN 0.592 nan 8.230 nan 0.000 0.435 79 Y N 4.183 124.714 120.300 0.385 0.000 2.536 79 Y HA 0.682 5.232 4.550 -0.000 0.000 0.347 79 Y C -0.962 175.063 175.900 0.209 0.000 1.000 79 Y CA -0.855 57.412 58.100 0.278 0.000 1.051 79 Y CB 1.964 40.480 38.460 0.094 0.000 1.259 79 Y HN 0.480 nan 8.280 nan 0.000 0.468 80 L N 2.884 124.066 121.223 -0.067 0.000 2.372 80 L HA 0.509 4.849 4.340 -0.000 0.000 0.273 80 L C -0.978 175.650 176.870 -0.404 0.000 0.989 80 L CA -0.616 53.944 54.840 -0.467 0.000 0.841 80 L CB 1.482 42.755 42.059 -1.309 0.000 1.225 80 L HN 0.689 nan 8.230 nan 0.000 0.414 81 Q N 4.570 124.217 119.800 -0.255 0.000 2.243 81 Q HA 0.858 5.198 4.340 -0.000 0.000 0.252 81 Q C -1.825 173.981 176.000 -0.322 0.000 0.909 81 Q CA -0.002 55.657 55.803 -0.241 0.000 0.922 81 Q CB 1.218 29.878 28.738 -0.131 0.000 1.215 81 Q HN 0.725 nan 8.270 nan 0.000 0.427 82 L N 3.149 124.416 121.223 0.073 0.000 2.765 82 L HA 0.521 4.861 4.340 -0.000 0.000 0.254 82 L C -0.932 175.982 176.870 0.073 0.000 0.939 82 L CA -0.772 54.129 54.840 0.101 0.000 0.949 82 L CB 1.742 43.844 42.059 0.071 0.000 1.521 82 L HN 0.640 nan 8.230 nan 0.000 0.434 83 R N 0.143 120.694 120.500 0.084 0.000 2.922 83 R HA 0.526 4.866 4.340 -0.000 0.000 0.256 83 R C 0.452 176.802 176.300 0.083 0.000 1.138 83 R CA -0.690 55.449 56.100 0.065 0.000 0.995 83 R CB 1.173 31.498 30.300 0.042 0.000 1.226 83 R HN 0.623 nan 8.270 nan 0.000 0.481 84 T N 1.994 116.590 114.554 0.070 0.000 2.685 84 T HA -0.165 4.184 4.350 -0.000 0.000 0.268 84 T C 1.247 176.004 174.700 0.094 0.000 1.034 84 T CA 1.936 64.084 62.100 0.081 0.000 1.149 84 T CB -0.070 68.834 68.868 0.060 0.000 0.860 84 T HN 0.501 nan 8.240 nan 0.000 0.449 85 E N 1.634 121.882 120.200 0.080 0.000 2.409 85 E HA -0.105 4.244 4.350 -0.000 0.000 0.198 85 E C 1.082 177.752 176.600 0.117 0.000 1.024 85 E CA 0.742 57.190 56.400 0.080 0.000 0.861 85 E CB -0.316 29.415 29.700 0.052 0.000 0.788 85 E HN 0.558 nan 8.360 nan 0.000 0.521 86 D N 1.099 121.595 120.400 0.160 0.000 2.339 86 D HA 0.014 4.654 4.640 -0.000 0.000 0.217 86 D C -0.009 176.488 176.300 0.328 0.000 1.050 86 D CA 0.220 54.386 54.000 0.278 0.000 0.856 86 D CB 0.133 41.129 40.800 0.327 0.000 0.922 86 D HN -0.010 nan 8.370 nan 0.000 0.518 87 T N 1.014 115.703 114.554 0.224 0.000 2.902 87 T HA 0.429 4.779 4.350 -0.000 0.000 0.301 87 T C 0.618 175.444 174.700 0.210 0.000 1.012 87 T CA 0.325 62.554 62.100 0.215 0.000 1.151 87 T CB 1.093 70.061 68.868 0.167 0.000 0.946 87 T HN 0.262 nan 8.240 nan 0.000 0.542 88 G N 2.223 111.169 108.800 0.245 0.000 2.315 88 G HA2 0.400 4.360 3.960 -0.000 0.000 0.294 88 G HA3 0.400 4.360 3.960 -0.000 0.000 0.294 88 G C -1.618 173.381 174.900 0.166 0.000 1.300 88 G CA -1.060 44.123 45.100 0.138 0.000 0.843 88 G HN 0.684 nan 8.290 nan 0.000 0.527 89 I N 0.854 121.451 120.570 0.046 0.000 2.315 89 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 89 I C -0.869 175.188 176.117 -0.100 0.000 1.006 89 I CA -0.560 60.726 61.300 -0.022 0.000 1.265 89 I CB 0.992 38.905 38.000 -0.145 0.000 1.387 89 I HN 0.316 nan 8.210 nan 0.000 0.475 90 Y N 6.062 126.308 120.300 -0.090 0.000 2.328 90 Y HA 0.423 4.973 4.550 -0.000 0.000 0.337 90 Y C -0.523 175.466 175.900 0.149 0.000 1.008 90 Y CA -0.427 57.744 58.100 0.118 0.000 1.129 90 Y CB 0.800 39.331 38.460 0.118 0.000 1.185 90 Y HN 0.334 nan 8.280 nan 0.000 0.476 91 Y N 0.886 121.514 120.300 0.547 0.000 2.409 91 Y HA 0.435 4.984 4.550 -0.000 0.000 0.339 91 Y C -0.075 175.950 175.900 0.209 0.000 1.033 91 Y CA -1.096 57.257 58.100 0.421 0.000 1.094 91 Y CB 1.166 39.933 38.460 0.512 0.000 1.210 91 Y HN 0.492 nan 8.280 nan 0.000 0.456 92 c N 4.182 122.781 118.600 -0.001 0.000 2.576 92 c HA 0.300 4.870 4.570 -0.000 0.000 0.401 92 c C -0.288 173.738 174.090 -0.106 0.000 1.314 92 c CA -0.450 55.615 56.329 -0.440 0.000 1.855 92 c CB -1.604 40.580 42.510 -0.544 0.000 2.537 92 c HN 0.609 nan 8.230 nan 0.000 0.578 93 F N 4.935 124.645 119.950 -0.400 0.000 2.507 93 F HA 0.619 5.146 4.527 -0.000 0.000 0.328 93 F C -0.994 174.596 175.800 -0.350 0.000 1.136 93 F CA -1.333 56.319 58.000 -0.580 0.000 0.930 93 F CB 0.665 39.109 39.000 -0.927 0.000 1.166 93 F HN 0.320 nan 8.300 nan 0.000 0.436 94 L N 8.884 129.735 121.223 -0.619 0.000 2.282 94 L HA 0.440 4.780 4.340 -0.000 0.000 0.287 94 L C -2.248 174.097 176.870 -0.875 0.000 1.075 94 L CA -1.804 52.734 54.840 -0.504 0.000 0.839 94 L CB 0.392 42.347 42.059 -0.172 0.000 1.219 94 L HN 0.418 nan 8.230 nan 0.000 0.434 95 P HA 0.232 nan 4.420 nan 0.000 0.276 95 P C -0.393 176.638 177.300 -0.449 0.000 1.230 95 P CA -0.157 62.346 63.100 -0.996 0.000 0.776 95 P CB 0.816 32.224 31.700 -0.485 0.000 0.888 102 Y N -0.263 120.031 120.300 -0.010 0.000 2.391 102 Y HA 0.586 5.135 4.550 -0.000 0.000 0.341 102 Y C -0.742 175.197 175.900 0.066 0.000 0.965 102 Y CA -1.115 57.016 58.100 0.051 0.000 1.067 102 Y CB 1.237 39.649 38.460 -0.081 0.000 1.199 102 Y HN -0.256 nan 8.280 nan 0.000 0.450 103 W N 1.048 122.511 121.300 0.272 0.000 2.627 103 W HA 0.725 5.385 4.660 -0.000 0.000 0.339 103 W C 0.524 177.145 176.519 0.170 0.000 1.058 103 W CA -0.883 56.591 57.345 0.215 0.000 1.223 103 W CB 1.546 31.051 29.460 0.075 0.000 1.389 103 W HN 0.724 nan 8.180 nan 0.000 0.541 104 G N 0.571 109.632 108.800 0.436 0.000 2.510 104 G HA2 0.315 4.275 3.960 -0.000 0.000 0.280 104 G HA3 0.315 4.275 3.960 -0.000 0.000 0.280 104 G C 0.177 175.343 174.900 0.444 0.000 1.386 104 G CA -0.353 44.953 45.100 0.342 0.000 1.047 104 G HN 0.543 nan 8.290 nan 0.000 0.527 105 Q N -1.499 118.492 119.800 0.319 0.000 2.402 105 Q HA 0.441 4.780 4.340 -0.000 0.000 0.206 105 Q C 0.959 177.092 176.000 0.223 0.000 0.919 105 Q CA 0.374 56.344 55.803 0.279 0.000 0.923 105 Q CB 0.293 29.120 28.738 0.148 0.000 1.048 105 Q HN 1.447 nan 8.270 nan 0.000 0.515 106 G N -0.278 108.570 108.800 0.079 0.000 2.785 106 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.686 106 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.686 106 G C -0.819 174.030 174.900 -0.086 0.000 1.155 106 G CA -0.317 44.573 45.100 -0.351 0.000 0.760 106 G HN 0.251 nan 8.290 nan 0.000 0.624 107 T N 0.215 114.755 114.554 -0.022 0.000 2.841 107 T HA 0.678 5.028 4.350 -0.000 0.000 0.283 107 T C 0.408 175.125 174.700 0.028 0.000 1.000 107 T CA 0.522 62.635 62.100 0.021 0.000 0.977 107 T CB 1.460 70.364 68.868 0.059 0.000 0.979 107 T HN 1.524 nan 8.240 nan 0.000 0.446 108 S N 3.234 118.938 115.700 0.005 0.000 2.499 108 S HA 0.565 5.035 4.470 -0.000 0.000 0.275 108 S C -0.561 174.052 174.600 0.022 0.000 1.257 108 S CA -0.509 57.706 58.200 0.024 0.000 1.050 108 S CB 0.119 63.313 63.200 -0.010 0.000 0.937 108 S HN 0.578 nan 8.310 nan 0.000 0.490 109 V N 5.695 125.656 119.914 0.078 0.000 2.407 109 V HA 0.426 4.546 4.120 -0.000 0.000 0.291 109 V C -0.231 175.917 176.094 0.090 0.000 1.018 109 V CA -0.627 61.689 62.300 0.027 0.000 0.842 109 V CB 1.786 33.547 31.823 -0.104 0.000 0.996 109 V HN 0.936 nan 8.190 nan 0.000 0.426 110 T N 4.542 119.134 114.554 0.064 0.000 2.786 110 T HA 0.563 4.913 4.350 -0.000 0.000 0.283 110 T C -0.382 174.397 174.700 0.131 0.000 0.992 110 T CA -0.436 61.730 62.100 0.110 0.000 0.954 110 T CB 1.589 70.503 68.868 0.077 0.000 0.934 110 T HN 0.313 nan 8.240 nan 0.000 0.440 111 V N 2.998 123.003 119.914 0.151 0.000 2.334 111 V HA 0.814 4.934 4.120 -0.000 0.000 0.281 111 V C 0.030 176.215 176.094 0.151 0.000 1.016 111 V CA -0.507 61.871 62.300 0.130 0.000 0.832 111 V CB 1.045 32.932 31.823 0.107 0.000 0.999 111 V HN 0.942 nan 8.190 nan 0.000 0.439 112 S N 2.775 118.562 115.700 0.146 0.000 2.552 112 S HA 0.370 4.840 4.470 -0.000 0.000 0.272 112 S C 0.633 175.247 174.600 0.023 0.000 1.150 112 S CA 0.081 58.342 58.200 0.102 0.000 0.849 112 S CB 2.115 65.436 63.200 0.202 0.000 1.113 112 S HN 0.644 nan 8.310 nan 0.000 0.458 113 S N 1.573 117.242 115.700 -0.052 0.000 2.527 113 S HA 0.331 4.800 4.470 -0.000 0.000 0.222 113 S C 0.965 175.475 174.600 -0.150 0.000 0.985 113 S CA 0.321 58.477 58.200 -0.074 0.000 0.921 113 S CB -0.291 62.868 63.200 -0.067 0.000 0.772 113 S HN 1.064 nan 8.310 nan 0.000 0.529 114 A N 2.149 124.773 122.820 -0.327 0.000 2.445 114 A HA 0.361 4.681 4.320 -0.000 0.000 0.242 114 A C 0.356 177.769 177.584 -0.285 0.000 1.075 114 A CA -0.048 51.671 52.037 -0.531 0.000 0.777 114 A CB 0.260 18.471 19.000 -1.314 0.000 1.013 114 A HN 0.344 nan 8.150 nan 0.000 0.493 115 K N 0.604 120.924 120.400 -0.132 0.000 2.123 115 K HA 0.417 4.737 4.320 -0.000 0.000 0.248 115 K C -0.327 176.392 176.600 0.199 0.000 0.969 115 K CA -0.519 55.799 56.287 0.053 0.000 0.882 115 K CB 1.318 33.835 32.500 0.028 0.000 1.080 115 K HN 0.678 nan 8.250 nan 0.000 0.441 116 T N 2.250 116.947 114.554 0.239 0.000 2.871 116 T HA 0.054 4.404 4.350 -0.000 0.000 0.296 116 T C -0.334 174.507 174.700 0.235 0.000 0.998 116 T CA 0.391 62.662 62.100 0.285 0.000 1.162 116 T CB 0.032 69.014 68.868 0.190 0.000 0.947 116 T HN 0.454 nan 8.240 nan 0.000 0.536 117 T N 6.330 121.061 114.554 0.295 0.000 3.071 117 T HA 0.438 4.788 4.350 -0.000 0.000 0.311 117 T C -2.695 172.117 174.700 0.188 0.000 1.042 117 T CA -1.188 61.032 62.100 0.200 0.000 1.028 117 T CB 2.123 71.085 68.868 0.156 0.000 1.068 117 T HN 0.275 nan 8.240 nan 0.000 0.451 118 P HA 0.365 nan 4.420 nan 0.000 0.276 118 P C -2.689 174.599 177.300 -0.020 0.000 1.244 118 P CA -1.750 61.388 63.100 0.063 0.000 0.801 118 P CB -0.229 31.519 31.700 0.080 0.000 1.006 119 P HA 0.116 nan 4.420 nan 0.000 0.274 119 P C -0.550 176.691 177.300 -0.097 0.000 1.237 119 P CA -0.087 62.980 63.100 -0.054 0.000 0.793 119 P CB 0.484 32.082 31.700 -0.170 0.000 0.977 120 S N 0.277 115.902 115.700 -0.126 0.000 2.457 120 S HA 0.377 4.847 4.470 -0.000 0.000 0.289 120 S C -0.046 174.241 174.600 -0.522 0.000 1.163 120 S CA -0.595 57.401 58.200 -0.340 0.000 1.078 120 S CB 0.660 63.639 63.200 -0.368 0.000 0.987 120 S HN 0.194 nan 8.310 nan 0.000 0.482 121 V N 4.486 124.077 119.914 -0.538 0.000 2.417 121 V HA 0.445 4.565 4.120 -0.000 0.000 0.291 121 V C -1.361 174.480 176.094 -0.420 0.000 1.024 121 V CA -0.664 61.403 62.300 -0.387 0.000 0.861 121 V CB 0.649 32.340 31.823 -0.220 0.000 0.985 121 V HN 0.781 nan 8.190 nan 0.000 0.436 122 Y N 5.893 126.203 120.300 0.018 0.000 2.376 122 Y HA 0.572 5.122 4.550 -0.000 0.000 0.340 122 Y C -2.210 173.717 175.900 0.044 0.000 0.965 122 Y CA -3.120 55.000 58.100 0.032 0.000 1.078 122 Y CB 2.076 40.560 38.460 0.040 0.000 1.193 122 Y HN 0.423 nan 8.280 nan 0.000 0.452 123 P HA 0.267 nan 4.420 nan 0.000 0.278 123 P C -0.981 176.419 177.300 0.167 0.000 1.238 123 P CA -0.251 62.952 63.100 0.172 0.000 0.794 123 P CB 1.493 33.288 31.700 0.159 0.000 0.955 124 L N 2.076 123.394 121.223 0.158 0.000 2.301 124 L HA 0.590 4.930 4.340 -0.000 0.000 0.278 124 L C 0.533 177.438 176.870 0.059 0.000 1.022 124 L CA -0.707 54.198 54.840 0.109 0.000 0.854 124 L CB 1.118 43.242 42.059 0.108 0.000 1.226 124 L HN 0.360 nan 8.230 nan 0.000 0.429 125 A N 5.059 127.922 122.820 0.072 0.000 2.312 125 A HA 0.931 5.250 4.320 -0.000 0.000 0.328 125 A C -2.174 175.446 177.584 0.061 0.000 1.158 125 A CA -1.165 50.912 52.037 0.066 0.000 0.821 125 A CB 0.576 19.699 19.000 0.205 0.000 1.170 125 A HN 0.478 nan 8.150 nan 0.000 0.490 137 M N 2.859 122.469 119.600 0.017 0.000 2.364 137 M HA 0.658 5.138 4.480 -0.000 0.000 0.334 137 M C -0.735 175.567 176.300 0.003 0.000 1.107 137 M CA -0.562 54.741 55.300 0.005 0.000 0.988 137 M CB 1.209 33.803 32.600 -0.009 0.000 1.673 137 M HN 0.360 nan 8.290 nan 0.000 0.441 138 V N 3.057 122.965 119.914 -0.010 0.000 2.628 138 V HA 0.659 4.779 4.120 -0.000 0.000 0.306 138 V C -0.568 175.444 176.094 -0.136 0.000 1.045 138 V CA -0.146 62.132 62.300 -0.036 0.000 0.905 138 V CB 2.272 34.117 31.823 0.037 0.000 0.997 138 V HN 0.934 nan 8.190 nan 0.000 0.436 139 T N 8.027 122.492 114.554 -0.148 0.000 2.771 139 T HA 0.663 5.012 4.350 -0.000 0.000 0.281 139 T C -0.471 174.070 174.700 -0.265 0.000 0.982 139 T CA -0.148 61.838 62.100 -0.190 0.000 0.978 139 T CB 0.861 69.672 68.868 -0.095 0.000 0.930 139 T HN 0.544 nan 8.240 nan 0.000 0.447 140 L N 1.710 122.709 121.223 -0.373 0.000 2.279 140 L HA 0.978 5.318 4.340 -0.000 0.000 0.262 140 L C 0.562 177.295 176.870 -0.229 0.000 1.019 140 L CA -1.044 53.570 54.840 -0.377 0.000 0.823 140 L CB 2.173 43.878 42.059 -0.590 0.000 1.358 140 L HN 0.783 nan 8.230 nan 0.000 0.432 141 G N -0.769 108.050 108.800 0.032 0.000 2.682 141 G HA2 0.607 4.567 3.960 -0.000 0.000 0.290 141 G HA3 0.607 4.567 3.960 -0.000 0.000 0.290 141 G C -2.149 173.036 174.900 0.474 0.000 1.425 141 G CA -0.356 44.933 45.100 0.314 0.000 0.807 141 G HN 0.593 nan 8.290 nan 0.000 0.482 142 c N -0.387 118.476 118.600 0.439 0.000 2.626 142 c HA 0.733 5.302 4.570 -0.000 0.000 0.310 142 c C -0.713 173.484 174.090 0.178 0.000 1.191 142 c CA -0.579 55.868 56.329 0.196 0.000 1.517 142 c CB 1.062 43.530 42.510 -0.069 0.000 2.102 142 c HN 0.749 nan 8.230 nan 0.000 0.479 143 L N 4.159 125.481 121.223 0.165 0.000 2.305 143 L HA 0.746 5.086 4.340 -0.000 0.000 0.284 143 L C -0.762 176.187 176.870 0.131 0.000 1.013 143 L CA 0.062 55.011 54.840 0.182 0.000 0.819 143 L CB 1.365 43.568 42.059 0.241 0.000 1.227 143 L HN 0.501 nan 8.230 nan 0.000 0.417 144 V N 5.580 125.566 119.914 0.121 0.000 2.313 144 V HA 0.511 4.630 4.120 -0.000 0.000 0.278 144 V C -0.122 176.102 176.094 0.218 0.000 1.017 144 V CA -0.652 61.698 62.300 0.083 0.000 0.823 144 V CB 1.093 32.932 31.823 0.026 0.000 1.010 144 V HN 0.757 nan 8.190 nan 0.000 0.443 145 K N 2.973 123.473 120.400 0.166 0.000 2.371 145 K HA 0.660 4.980 4.320 -0.000 0.000 0.251 145 K C 0.597 177.291 176.600 0.157 0.000 0.934 145 K CA 0.092 56.488 56.287 0.182 0.000 0.798 145 K CB 1.843 34.472 32.500 0.216 0.000 1.204 145 K HN 0.903 nan 8.250 nan 0.000 0.427 146 G N 2.884 111.740 108.800 0.094 0.000 2.256 146 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.272 146 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.272 146 G C -0.788 174.171 174.900 0.098 0.000 1.076 146 G CA 0.867 46.002 45.100 0.058 0.000 0.882 146 G HN 0.612 nan 8.290 nan 0.000 0.497 147 Y N -2.190 118.138 120.300 0.046 0.000 2.567 147 Y HA 0.897 5.447 4.550 -0.000 0.000 0.333 147 Y C -0.429 175.614 175.900 0.238 0.000 1.106 147 Y CA -3.011 55.081 58.100 -0.013 0.000 1.157 147 Y CB 1.513 39.774 38.460 -0.331 0.000 1.277 147 Y HN 0.413 nan 8.280 nan 0.000 0.490 148 F N 2.166 122.259 119.950 0.238 0.000 2.690 148 F HA 0.514 5.041 4.527 -0.000 0.000 0.311 148 F C -2.848 173.205 175.800 0.421 0.000 1.111 148 F CA -1.996 56.195 58.000 0.318 0.000 1.003 148 F CB 2.085 41.177 39.000 0.153 0.000 1.283 148 F HN 0.449 nan 8.300 nan 0.000 0.442 149 P HA 0.160 nan 4.420 nan 0.000 0.286 149 P C -0.845 176.431 177.300 -0.039 0.000 1.293 149 P CA -0.116 62.591 63.100 -0.655 0.000 0.770 149 P CB 0.748 32.165 31.700 -0.472 0.000 1.206 150 E N 0.235 120.277 120.200 -0.262 0.000 2.408 150 E HA 0.171 4.521 4.350 -0.000 0.000 0.259 150 E C -1.708 174.850 176.600 -0.069 0.000 1.110 150 E CA -1.155 55.154 56.400 -0.151 0.000 0.929 150 E CB -0.230 29.224 29.700 -0.410 0.000 0.971 150 E HN 0.453 nan 8.360 nan 0.000 0.438 151 P HA 0.216 nan 4.420 nan 0.000 0.287 151 P C -1.078 176.227 177.300 0.008 0.000 1.292 151 P CA -0.546 62.541 63.100 -0.021 0.000 0.879 151 P CB 1.169 32.837 31.700 -0.053 0.000 1.214 152 V N -3.455 116.393 119.914 -0.109 0.000 2.919 152 V HA 0.788 4.907 4.120 -0.000 0.000 0.316 152 V C -0.435 175.581 176.094 -0.130 0.000 1.077 152 V CA -0.491 61.690 62.300 -0.200 0.000 0.977 152 V CB 1.486 32.990 31.823 -0.531 0.000 1.039 152 V HN 0.517 nan 8.190 nan 0.000 0.441 153 T N 2.356 116.836 114.554 -0.124 0.000 2.812 153 T HA 0.679 5.029 4.350 -0.000 0.000 0.282 153 T C -0.600 174.025 174.700 -0.125 0.000 0.990 153 T CA -0.289 61.752 62.100 -0.098 0.000 0.960 153 T CB 1.453 70.275 68.868 -0.077 0.000 0.948 153 T HN 0.745 nan 8.240 nan 0.000 0.438 154 V N 3.160 123.005 119.914 -0.115 0.000 2.581 154 V HA 0.781 4.901 4.120 -0.000 0.000 0.303 154 V C 0.213 176.217 176.094 -0.150 0.000 1.041 154 V CA -0.531 61.665 62.300 -0.174 0.000 0.907 154 V CB 2.084 33.807 31.823 -0.166 0.000 0.994 154 V HN 0.928 nan 8.190 nan 0.000 0.442 155 T N 2.748 117.154 114.554 -0.246 0.000 2.894 155 T HA 0.539 4.889 4.350 -0.000 0.000 0.309 155 T C -1.913 172.645 174.700 -0.237 0.000 1.208 155 T CA -0.406 61.616 62.100 -0.130 0.000 1.016 155 T CB 1.402 70.226 68.868 -0.073 0.000 1.192 155 T HN 0.588 nan 8.240 nan 0.000 0.491 156 W N 2.388 123.669 121.300 -0.032 0.000 2.538 156 W HA 0.468 5.128 4.660 -0.000 0.000 0.322 156 W C 0.276 176.785 176.519 -0.017 0.000 1.028 156 W CA -0.504 56.825 57.345 -0.027 0.000 1.228 156 W CB 0.770 30.206 29.460 -0.039 0.000 1.356 156 W HN 0.674 nan 8.180 nan 0.000 0.452 157 N N 2.117 120.937 118.700 0.200 0.000 2.714 157 N HA -0.233 4.507 4.740 -0.000 0.000 0.253 157 N C 0.219 175.774 175.510 0.074 0.000 1.024 157 N CA 1.577 54.700 53.050 0.123 0.000 0.726 157 N CB -1.561 37.006 38.487 0.132 0.000 0.908 157 N HN 0.526 nan 8.380 nan 0.000 0.542 158 S N -2.475 113.250 115.700 0.040 0.000 3.477 158 S HA -0.166 4.304 4.470 -0.000 0.000 0.357 158 S C 1.481 176.095 174.600 0.024 0.000 1.083 158 S CA 1.980 60.189 58.200 0.016 0.000 1.042 158 S CB -1.471 61.735 63.200 0.010 0.000 0.911 158 S HN 1.530 nan 8.310 nan 0.000 0.490 159 G N -0.544 108.283 108.800 0.046 0.000 2.259 159 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 159 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 159 G C 0.971 175.901 174.900 0.049 0.000 1.001 159 G CA 0.674 45.800 45.100 0.044 0.000 0.627 159 G HN 1.511 nan 8.290 nan 0.000 0.501 160 S N 0.034 115.765 115.700 0.053 0.000 2.423 160 S HA 0.242 4.712 4.470 -0.000 0.000 0.231 160 S C 1.226 175.848 174.600 0.037 0.000 1.014 160 S CA 0.928 59.152 58.200 0.040 0.000 0.965 160 S CB -0.134 63.089 63.200 0.039 0.000 0.785 160 S HN 0.591 nan 8.310 nan 0.000 0.495 161 L N 2.222 123.481 121.223 0.061 0.000 2.328 161 L HA 0.381 4.721 4.340 -0.000 0.000 0.280 161 L C 0.898 177.787 176.870 0.032 0.000 1.111 161 L CA -0.421 54.435 54.840 0.027 0.000 0.909 161 L CB 0.817 42.888 42.059 0.019 0.000 1.277 161 L HN 0.161 nan 8.230 nan 0.000 0.433 162 S N -0.130 115.569 115.700 -0.002 0.000 2.517 162 S HA 0.041 4.511 4.470 -0.000 0.000 0.228 162 S C 0.941 175.504 174.600 -0.062 0.000 1.060 162 S CA 0.073 58.268 58.200 -0.009 0.000 0.937 162 S CB 0.404 63.601 63.200 -0.006 0.000 0.840 162 S HN 0.710 nan 8.310 nan 0.000 0.546 163 S N 0.539 116.197 115.700 -0.070 0.000 2.576 163 S HA 0.488 4.958 4.470 -0.000 0.000 0.276 163 S C 1.137 175.643 174.600 -0.158 0.000 1.339 163 S CA 0.221 58.361 58.200 -0.100 0.000 1.039 163 S CB 0.725 63.884 63.200 -0.068 0.000 0.902 163 S HN 0.992 nan 8.310 nan 0.000 0.516 164 G N 0.538 109.208 108.800 -0.217 0.000 2.155 164 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.257 164 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.257 164 G C -0.008 174.633 174.900 -0.431 0.000 0.983 164 G CA 0.137 45.059 45.100 -0.296 0.000 0.676 164 G HN 1.085 nan 8.290 nan 0.000 0.528 165 V N 1.808 121.466 119.914 -0.426 0.000 2.539 165 V HA 0.605 4.725 4.120 -0.000 0.000 0.292 165 V C 0.036 175.807 176.094 -0.538 0.000 1.045 165 V CA -0.780 61.292 62.300 -0.380 0.000 0.945 165 V CB 1.623 33.370 31.823 -0.125 0.000 0.993 165 V HN 0.360 nan 8.190 nan 0.000 0.464 166 H N 1.993 120.973 119.070 -0.150 0.000 2.906 166 H HA 0.403 4.959 4.556 -0.000 0.000 0.324 166 H C -0.598 174.471 175.328 -0.432 0.000 0.973 166 H CA -0.413 55.427 56.048 -0.347 0.000 1.321 166 H CB 1.918 31.405 29.762 -0.458 0.000 1.535 166 H HN 0.531 nan 8.280 nan 0.000 0.518 167 T N 4.847 119.247 114.554 -0.257 0.000 2.770 167 T HA 0.346 4.696 4.350 -0.000 0.000 0.283 167 T C 0.149 174.716 174.700 -0.222 0.000 0.988 167 T CA -0.466 61.562 62.100 -0.119 0.000 0.957 167 T CB 0.268 69.144 68.868 0.013 0.000 0.930 167 T HN 0.183 nan 8.240 nan 0.000 0.443 168 F N 3.561 123.579 119.950 0.115 0.000 2.379 168 F HA 0.429 4.956 4.527 -0.000 0.000 0.332 168 F C -1.705 174.144 175.800 0.080 0.000 1.096 168 F CA -2.468 55.586 58.000 0.089 0.000 1.105 168 F CB 0.390 39.440 39.000 0.084 0.000 1.189 168 F HN 0.337 nan 8.300 nan 0.000 0.515 169 P HA 0.099 nan 4.420 nan 0.000 0.267 169 P C -0.923 176.483 177.300 0.176 0.000 1.200 169 P CA -0.207 62.989 63.100 0.160 0.000 0.772 169 P CB 0.428 32.207 31.700 0.131 0.000 0.855 170 A N 2.631 125.536 122.820 0.142 0.000 2.371 170 A HA 0.450 4.770 4.320 -0.000 0.000 0.257 170 A C -0.296 177.422 177.584 0.222 0.000 1.089 170 A CA -0.161 51.984 52.037 0.180 0.000 0.794 170 A CB 0.176 19.240 19.000 0.107 0.000 1.029 170 A HN 0.370 nan 8.150 nan 0.000 0.488 171 V N 2.626 122.681 119.914 0.236 0.000 2.604 171 V HA 0.300 4.419 4.120 -0.000 0.000 0.305 171 V C -0.329 175.845 176.094 0.132 0.000 1.043 171 V CA -0.663 61.753 62.300 0.193 0.000 0.888 171 V CB 1.566 33.451 31.823 0.103 0.000 0.995 171 V HN 0.821 nan 8.190 nan 0.000 0.429 172 L N 4.411 125.637 121.223 0.006 0.000 2.456 172 L HA 0.356 4.696 4.340 -0.000 0.000 0.277 172 L C 0.049 176.834 176.870 -0.142 0.000 1.124 172 L CA 0.920 55.595 54.840 -0.275 0.000 0.880 172 L CB 0.320 42.191 42.059 -0.313 0.000 1.192 172 L HN 0.864 nan 8.230 nan 0.000 0.463 173 Q N 3.648 123.363 119.800 -0.141 0.000 2.292 173 Q HA 0.336 4.676 4.340 -0.000 0.000 0.270 173 Q C -0.087 175.857 176.000 -0.093 0.000 1.024 173 Q CA -0.413 55.341 55.803 -0.083 0.000 0.768 173 Q CB 1.367 30.081 28.738 -0.040 0.000 1.250 173 Q HN 0.670 nan 8.270 nan 0.000 0.447 174 S N 3.849 119.500 115.700 -0.082 0.000 3.698 174 S HA -0.176 4.294 4.470 -0.000 0.000 0.338 174 S C -0.496 174.036 174.600 -0.114 0.000 1.089 174 S CA 1.285 59.438 58.200 -0.078 0.000 0.991 174 S CB -1.332 61.836 63.200 -0.053 0.000 0.909 174 S HN 1.078 nan 8.310 nan 0.000 0.485 175 D N -1.759 118.550 120.400 -0.151 0.000 3.076 175 D HA -0.197 4.443 4.640 -0.000 0.000 0.218 175 D C -0.144 175.996 176.300 -0.266 0.000 1.156 175 D CA 1.692 55.563 54.000 -0.215 0.000 0.921 175 D CB -1.031 39.648 40.800 -0.201 0.000 1.113 175 D HN 0.638 nan 8.370 nan 0.000 0.418 176 L N -1.201 119.893 121.223 -0.215 0.000 2.327 176 L HA 0.621 4.961 4.340 -0.000 0.000 0.258 176 L C -0.350 176.343 176.870 -0.296 0.000 1.024 176 L CA -1.281 53.461 54.840 -0.164 0.000 0.825 176 L CB 1.126 43.136 42.059 -0.081 0.000 1.386 176 L HN -0.196 nan 8.230 nan 0.000 0.417 177 Y N -0.349 119.791 120.300 -0.268 0.000 2.352 177 Y HA 0.541 5.091 4.550 -0.000 0.000 0.326 177 Y C 0.126 175.721 175.900 -0.509 0.000 1.166 177 Y CA -0.327 57.473 58.100 -0.500 0.000 1.182 177 Y CB 1.985 39.901 38.460 -0.907 0.000 1.216 177 Y HN 0.350 nan 8.280 nan 0.000 0.474 178 T N 5.021 119.567 114.554 -0.012 0.000 2.886 178 T HA 0.658 5.008 4.350 -0.000 0.000 0.292 178 T C -1.326 173.495 174.700 0.202 0.000 1.012 178 T CA -0.689 61.475 62.100 0.107 0.000 0.982 178 T CB 1.044 69.966 68.868 0.089 0.000 1.018 178 T HN 0.453 nan 8.240 nan 0.000 0.451 179 L N 0.320 121.712 121.223 0.282 0.000 2.341 179 L HA 1.041 5.381 4.340 -0.000 0.000 0.254 179 L C -0.307 176.698 176.870 0.225 0.000 1.040 179 L CA -0.981 54.009 54.840 0.250 0.000 0.837 179 L CB 1.577 43.798 42.059 0.270 0.000 1.425 179 L HN 0.654 nan 8.230 nan 0.000 0.414 180 S N -0.576 115.280 115.700 0.260 0.000 2.632 180 S HA 0.914 5.384 4.470 -0.000 0.000 0.289 180 S C -0.617 174.244 174.600 0.437 0.000 1.115 180 S CA -0.393 57.978 58.200 0.284 0.000 0.889 180 S CB 1.484 64.805 63.200 0.203 0.000 1.116 180 S HN 1.136 nan 8.310 nan 0.000 0.486 181 S N 0.553 116.509 115.700 0.427 0.000 2.548 181 S HA 0.758 5.228 4.470 -0.000 0.000 0.276 181 S C -0.806 174.113 174.600 0.532 0.000 1.129 181 S CA -0.480 58.012 58.200 0.486 0.000 0.931 181 S CB 1.253 64.722 63.200 0.449 0.000 1.068 181 S HN 1.321 nan 8.310 nan 0.000 0.480 182 S N 2.399 118.331 115.700 0.387 0.000 2.621 182 S HA 0.886 5.355 4.470 -0.000 0.000 0.302 182 S C -0.844 173.601 174.600 -0.258 0.000 1.093 182 S CA -0.764 57.516 58.200 0.134 0.000 1.017 182 S CB 1.628 64.963 63.200 0.226 0.000 1.077 182 S HN 1.045 nan 8.310 nan 0.000 0.517 183 V N 1.285 120.837 119.914 -0.603 0.000 2.808 183 V HA 0.644 4.764 4.120 -0.000 0.000 0.308 183 V C -1.092 174.703 176.094 -0.499 0.000 1.099 183 V CA -0.238 61.599 62.300 -0.771 0.000 0.920 183 V CB 2.305 33.230 31.823 -1.496 0.000 1.014 183 V HN 1.147 nan 8.190 nan 0.000 0.425 184 T N 6.112 120.463 114.554 -0.338 0.000 2.771 184 T HA 0.697 5.047 4.350 -0.000 0.000 0.281 184 T C -0.394 174.187 174.700 -0.198 0.000 0.982 184 T CA -0.280 61.686 62.100 -0.224 0.000 0.978 184 T CB 1.276 70.067 68.868 -0.128 0.000 0.930 184 T HN 1.127 nan 8.240 nan 0.000 0.447 185 V N 1.133 120.951 119.914 -0.159 0.000 3.102 185 V HA 0.798 4.918 4.120 -0.000 0.000 0.312 185 V C -3.127 172.957 176.094 -0.018 0.000 1.135 185 V CA -3.447 58.801 62.300 -0.086 0.000 1.022 185 V CB 1.728 33.506 31.823 -0.074 0.000 1.056 185 V HN 0.471 nan 8.190 nan 0.000 0.436 186 P HA 0.264 nan 4.420 nan 0.000 0.268 186 P C 0.693 178.045 177.300 0.087 0.000 1.205 186 P CA 0.229 63.352 63.100 0.038 0.000 0.771 186 P CB 0.856 32.575 31.700 0.032 0.000 0.858 187 S N 1.039 116.791 115.700 0.087 0.000 2.442 187 S HA -0.129 4.341 4.470 -0.000 0.000 0.236 187 S C 1.772 176.427 174.600 0.093 0.000 1.007 187 S CA 1.561 59.835 58.200 0.123 0.000 0.965 187 S CB -0.715 62.541 63.200 0.093 0.000 0.773 187 S HN 0.654 nan 8.310 nan 0.000 0.504 188 S N 0.843 116.581 115.700 0.063 0.000 2.428 188 S HA -0.054 4.415 4.470 -0.000 0.000 0.230 188 S C 1.696 176.324 174.600 0.048 0.000 1.014 188 S CA 1.199 59.424 58.200 0.041 0.000 0.957 188 S CB -0.606 62.611 63.200 0.029 0.000 0.784 188 S HN 0.430 nan 8.310 nan 0.000 0.499 189 T N -0.339 114.264 114.554 0.082 0.000 2.939 189 T HA 0.153 4.503 4.350 -0.000 0.000 0.254 189 T C -0.123 174.669 174.700 0.154 0.000 1.041 189 T CA 0.372 62.531 62.100 0.099 0.000 1.142 189 T CB -0.086 68.844 68.868 0.102 0.000 0.874 189 T HN 0.633 nan 8.240 nan 0.000 0.452 190 W N 3.139 124.439 121.300 -0.001 0.000 2.632 190 W HA 0.428 5.088 4.660 -0.000 0.000 0.328 190 W C -2.321 174.202 176.519 0.006 0.000 1.044 190 W CA -2.380 54.968 57.345 0.006 0.000 1.225 190 W CB 1.709 31.170 29.460 0.001 0.000 1.396 190 W HN -0.163 nan 8.180 nan 0.000 0.499 191 P HA -0.053 nan 4.420 nan 0.000 0.255 191 P C 1.204 178.201 177.300 -0.505 0.000 1.248 191 P CA 0.903 63.228 63.100 -1.291 0.000 0.807 191 P CB 0.155 30.998 31.700 -1.428 0.000 1.150 192 S N -1.192 114.357 115.700 -0.253 0.000 2.402 192 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 192 S C 0.901 175.454 174.600 -0.078 0.000 1.030 192 S CA 0.962 59.084 58.200 -0.131 0.000 1.003 192 S CB -0.548 62.611 63.200 -0.069 0.000 0.813 192 S HN 0.138 nan 8.310 nan 0.000 0.477 193 E N 0.494 120.672 120.200 -0.036 0.000 2.359 193 E HA 0.458 4.808 4.350 -0.000 0.000 0.266 193 E C -0.903 175.753 176.600 0.094 0.000 0.920 193 E CA -0.584 55.832 56.400 0.026 0.000 0.788 193 E CB 1.485 31.215 29.700 0.051 0.000 1.279 193 E HN 0.067 nan 8.360 nan 0.000 0.438 194 T N 0.652 115.277 114.554 0.118 0.000 2.907 194 T HA 0.335 4.685 4.350 -0.000 0.000 0.298 194 T C -0.108 174.754 174.700 0.271 0.000 1.017 194 T CA -0.255 61.957 62.100 0.185 0.000 1.118 194 T CB 0.511 69.453 68.868 0.124 0.000 0.948 194 T HN 0.081 nan 8.240 nan 0.000 0.531 195 V N 3.363 123.500 119.914 0.372 0.000 2.577 195 V HA 0.536 4.656 4.120 -0.000 0.000 0.303 195 V C -0.102 176.178 176.094 0.309 0.000 1.042 195 V CA -0.686 61.799 62.300 0.309 0.000 0.872 195 V CB 2.229 34.176 31.823 0.207 0.000 0.998 195 V HN 0.994 nan 8.190 nan 0.000 0.423 196 T N 3.489 118.213 114.554 0.284 0.000 2.881 196 T HA 0.395 4.745 4.350 -0.000 0.000 0.290 196 T C -0.412 174.302 174.700 0.023 0.000 1.000 196 T CA -0.439 61.753 62.100 0.152 0.000 0.978 196 T CB 1.294 70.211 68.868 0.082 0.000 0.997 196 T HN 0.963 nan 8.240 nan 0.000 0.443 197 c N 3.128 121.545 118.600 -0.305 0.000 2.341 197 c HA 0.782 5.352 4.570 -0.000 0.000 0.338 197 c C -0.163 173.655 174.090 -0.452 0.000 1.257 197 c CA -1.093 54.739 56.329 -0.829 0.000 1.883 197 c CB -0.909 40.651 42.510 -1.583 0.000 2.334 197 c HN 0.898 nan 8.230 nan 0.000 0.524 198 N N 1.923 120.384 118.700 -0.398 0.000 2.392 198 N HA 0.639 5.379 4.740 -0.000 0.000 0.283 198 N C -1.191 174.170 175.510 -0.249 0.000 1.003 198 N CA -0.544 52.363 53.050 -0.239 0.000 0.892 198 N CB 1.928 40.323 38.487 -0.154 0.000 1.193 198 N HN 0.642 nan 8.380 nan 0.000 0.487 199 V N 1.013 120.806 119.914 -0.202 0.000 2.444 199 V HA 0.778 4.897 4.120 -0.000 0.000 0.294 199 V C -0.380 175.630 176.094 -0.140 0.000 1.022 199 V CA -0.864 61.320 62.300 -0.193 0.000 0.850 199 V CB 1.329 33.023 31.823 -0.215 0.000 0.992 199 V HN 0.812 nan 8.190 nan 0.000 0.426 200 A N 3.186 125.932 122.820 -0.123 0.000 2.318 200 A HA 0.689 5.009 4.320 -0.000 0.000 0.324 200 A C -0.530 177.022 177.584 -0.054 0.000 1.170 200 A CA -0.462 51.526 52.037 -0.081 0.000 0.810 200 A CB 0.600 19.555 19.000 -0.075 0.000 1.198 200 A HN 0.983 nan 8.150 nan 0.000 0.484 201 H N 4.553 123.531 119.070 -0.153 0.000 2.791 201 H HA 0.281 4.837 4.556 -0.000 0.000 0.272 201 H C -2.252 173.023 175.328 -0.088 0.000 1.188 201 H CA -1.902 54.054 56.048 -0.152 0.000 1.436 201 H CB 1.580 31.245 29.762 -0.162 0.000 1.467 201 H HN 0.395 nan 8.280 nan 0.000 0.500 202 P HA -0.122 nan 4.420 nan 0.000 0.218 202 P C 1.444 178.578 177.300 -0.276 0.000 1.148 202 P CA 1.451 64.425 63.100 -0.210 0.000 0.822 202 P CB 0.234 31.840 31.700 -0.157 0.000 0.784 203 A N 0.326 122.845 122.820 -0.500 0.000 1.917 203 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 203 A C 2.113 179.578 177.584 -0.199 0.000 1.182 203 A CA 2.527 54.342 52.037 -0.370 0.000 0.633 203 A CB -1.494 17.245 19.000 -0.434 0.000 0.819 203 A HN 0.374 nan 8.150 nan 0.000 0.448 204 S N -2.026 113.572 115.700 -0.171 0.000 2.572 204 S HA 0.335 4.805 4.470 -0.000 0.000 0.228 204 S C 0.509 175.114 174.600 0.008 0.000 0.963 204 S CA 0.619 58.838 58.200 0.033 0.000 0.939 204 S CB -0.209 63.114 63.200 0.204 0.000 0.804 204 S HN 0.702 nan 8.310 nan 0.000 0.480 205 S N 0.958 116.629 115.700 -0.048 0.000 3.614 205 S HA -0.138 4.332 4.470 -0.000 0.000 0.360 205 S C 0.109 174.700 174.600 -0.015 0.000 1.023 205 S CA 0.932 59.109 58.200 -0.037 0.000 1.114 205 S CB -2.028 61.156 63.200 -0.026 0.000 0.907 205 S HN 0.759 nan 8.310 nan 0.000 0.470 206 T N 1.779 116.334 114.554 0.001 0.000 2.795 206 T HA 0.519 4.869 4.350 -0.000 0.000 0.282 206 T C -0.042 174.648 174.700 -0.016 0.000 0.980 206 T CA -0.343 61.764 62.100 0.011 0.000 1.012 206 T CB 1.062 69.963 68.868 0.055 0.000 0.936 206 T HN 0.209 nan 8.240 nan 0.000 0.457 207 K N 2.733 123.115 120.400 -0.029 0.000 2.640 207 K HA 0.579 4.899 4.320 -0.000 0.000 0.245 207 K C -1.412 175.156 176.600 -0.052 0.000 0.962 207 K CA -0.563 55.697 56.287 -0.046 0.000 0.896 207 K CB 1.610 34.086 32.500 -0.040 0.000 1.147 207 K HN 0.337 nan 8.250 nan 0.000 0.445 208 V N 1.423 121.293 119.914 -0.074 0.000 2.604 208 V HA 0.436 4.556 4.120 -0.000 0.000 0.305 208 V C -0.727 175.310 176.094 -0.095 0.000 1.043 208 V CA -1.079 61.174 62.300 -0.078 0.000 0.888 208 V CB 1.970 33.737 31.823 -0.093 0.000 0.995 208 V HN 0.615 nan 8.190 nan 0.000 0.429 209 D N 3.616 123.972 120.400 -0.074 0.000 2.308 209 D HA 0.451 5.090 4.640 -0.000 0.000 0.242 209 D C -0.546 175.717 176.300 -0.061 0.000 1.059 209 D CA -0.530 53.423 54.000 -0.078 0.000 0.830 209 D CB 2.233 43.006 40.800 -0.045 0.000 1.161 209 D HN 0.329 nan 8.370 nan 0.000 0.494 210 K N 1.883 122.236 120.400 -0.079 0.000 2.425 210 K HA 0.223 4.543 4.320 -0.000 0.000 0.259 210 K C -0.027 176.586 176.600 0.020 0.000 0.978 210 K CA -0.646 55.624 56.287 -0.029 0.000 0.883 210 K CB 2.622 35.097 32.500 -0.042 0.000 1.110 210 K HN 0.299 nan 8.250 nan 0.000 0.436 211 K N 3.583 124.023 120.400 0.066 0.000 2.350 211 K HA 0.140 4.460 4.320 -0.000 0.000 0.279 211 K C -0.040 176.667 176.600 0.178 0.000 1.027 211 K CA -0.387 55.978 56.287 0.129 0.000 0.969 211 K CB 0.520 33.092 32.500 0.120 0.000 0.954 211 K HN 0.387 nan 8.250 nan 0.000 0.474 212 I N 6.719 127.446 120.570 0.261 0.000 2.281 212 I HA 0.054 4.224 4.170 -0.000 0.000 0.293 212 I C 0.234 176.620 176.117 0.448 0.000 1.085 212 I CA -0.532 60.951 61.300 0.305 0.000 1.257 212 I CB 0.166 38.299 38.000 0.223 0.000 1.430 212 I HN 0.356 nan 8.210 nan 0.000 0.489 213 V N 6.793 126.901 119.914 0.323 0.000 2.567 213 V HA 0.620 4.740 4.120 -0.000 0.000 0.289 213 V C -2.156 174.130 176.094 0.320 0.000 1.049 213 V CA -1.596 60.864 62.300 0.266 0.000 0.969 213 V CB 0.934 32.842 31.823 0.141 0.000 0.995 213 V HN 0.526 nan 8.190 nan 0.000 0.471 214 P HA 0.359 nan 4.420 nan 0.000 0.272 214 P C -0.440 176.932 177.300 0.120 0.000 1.223 214 P CA -0.342 62.861 63.100 0.172 0.000 0.784 214 P CB 0.929 32.498 31.700 -0.219 0.000 0.923 215 R N 0.000 120.581 120.500 0.136 0.000 2.786 215 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 215 R CA 0.000 56.153 56.100 0.088 0.000 0.921 215 R CB 0.000 30.355 30.300 0.092 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535