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 1if2_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKPQPIAAAN WKCNGTTASI EKLVQVFNEH TISHDVQCVV APTFVHIPLV DATA SEQUENCE QAKLRNPKYV ISAQNAIAKS GAFTGEVSMP ILKDIGVHWV ILGHSERRTY DATA SEQUENCE YGETDEIVAQ KVSEACKQGF MVIACIGETL QQREANQTAK VVLSQTSAIA DATA SEQUENCE AKLTKDAWNQ VVLAYEPVWA IGTGKVATPE QAQEVHLLLR KWVSENIGTD DATA SEQUENCE VAAKLRILYG GSVNAANAAT LYAKPDINGF LVGGASLKPE FRDIIDATR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.593 177.584 0.015 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.012 19.000 0.021 0.000 0.831 3 K N 1.552 121.964 120.400 0.020 0.000 2.202 3 K HA 0.483 5.010 4.320 0.346 0.000 0.264 3 K C -1.940 174.691 176.600 0.051 0.000 1.010 3 K CA -1.181 55.121 56.287 0.025 0.000 0.940 3 K CB 0.344 32.856 32.500 0.021 0.000 0.983 3 K HN 0.616 nan 8.250 nan 0.000 0.475 4 P HA -0.072 nan 4.420 nan 0.000 0.275 4 P C -0.858 176.494 177.300 0.088 0.000 1.270 4 P CA -0.379 62.761 63.100 0.067 0.000 0.791 4 P CB 0.380 32.121 31.700 0.068 0.000 1.089 5 Q N 1.088 120.938 119.800 0.083 0.000 2.289 5 Q HA 0.107 4.655 4.340 0.346 0.000 0.273 5 Q C -1.968 174.089 176.000 0.095 0.000 1.029 5 Q CA -1.413 54.440 55.803 0.083 0.000 0.896 5 Q CB 0.136 28.913 28.738 0.065 0.000 1.182 5 Q HN 0.246 nan 8.270 nan 0.000 0.385 6 P HA 0.207 nan 4.420 nan 0.000 0.274 6 P C -0.702 176.612 177.300 0.024 0.000 1.246 6 P CA 0.027 63.185 63.100 0.097 0.000 0.795 6 P CB 0.920 32.670 31.700 0.084 0.000 1.006 7 I N 0.299 120.878 120.570 0.014 0.000 2.545 7 I HA 0.514 4.892 4.170 0.346 0.000 0.292 7 I C -0.240 175.860 176.117 -0.029 0.000 1.040 7 I CA -1.028 60.261 61.300 -0.019 0.000 1.068 7 I CB 2.175 40.205 38.000 0.049 0.000 1.251 7 I HN 0.293 nan 8.210 nan 0.000 0.424 8 A N 5.056 127.839 122.820 -0.063 0.000 2.293 8 A HA 0.855 5.383 4.320 0.346 0.000 0.312 8 A C -0.518 177.135 177.584 0.114 0.000 1.309 8 A CA -0.461 51.599 52.037 0.038 0.000 0.839 8 A CB 0.861 19.791 19.000 -0.117 0.000 1.155 8 A HN 0.747 nan 8.150 nan 0.000 0.501 9 A N 2.042 124.965 122.820 0.173 0.000 2.318 9 A HA 0.781 5.308 4.320 0.346 0.000 0.324 9 A C 0.201 177.819 177.584 0.057 0.000 1.170 9 A CA 0.014 52.087 52.037 0.060 0.000 0.810 9 A CB 0.924 19.932 19.000 0.013 0.000 1.198 9 A HN 1.969 nan 8.150 nan 0.000 0.484 10 A N 2.828 125.541 122.820 -0.178 0.000 2.252 10 A HA 0.568 5.095 4.320 0.346 0.000 0.309 10 A C -0.147 177.253 177.584 -0.307 0.000 1.285 10 A CA -0.577 51.230 52.037 -0.384 0.000 0.900 10 A CB -0.051 18.483 19.000 -0.778 0.000 1.157 10 A HN 0.765 nan 8.150 nan 0.000 0.536 11 N N 2.902 121.528 118.700 -0.123 0.000 2.546 11 N HA 0.187 5.134 4.740 0.346 0.000 0.238 11 N C -0.087 175.467 175.510 0.073 0.000 0.984 11 N CA -0.713 52.283 53.050 -0.090 0.000 0.935 11 N CB 0.290 38.746 38.487 -0.052 0.000 1.122 11 N HN 0.647 nan 8.380 nan 0.000 0.510 12 W N 3.724 124.966 121.300 -0.097 0.000 3.077 12 W HA 0.160 5.021 4.660 0.335 0.000 0.245 12 W C 1.023 177.496 176.519 -0.077 0.000 1.316 12 W CA -0.359 56.939 57.345 -0.080 0.000 1.537 12 W CB -0.731 28.693 29.460 -0.061 0.000 1.131 12 W HN 0.562 nan 8.180 nan 0.000 0.695 13 K N -0.958 119.492 120.400 0.083 0.000 1.939 13 K HA -0.358 4.170 4.320 0.346 0.000 0.165 13 K C 0.333 176.948 176.600 0.025 0.000 1.508 13 K CA 1.492 57.775 56.287 -0.007 0.000 0.525 13 K CB -1.656 30.836 32.500 -0.013 0.000 0.615 13 K HN 0.062 nan 8.250 nan 0.000 0.888 14 C N 3.588 122.903 119.300 0.025 0.000 2.494 14 C HA 0.361 5.028 4.460 0.346 0.000 0.424 14 C C -0.747 174.270 174.990 0.044 0.000 1.188 14 C CA -0.391 58.645 59.018 0.030 0.000 1.620 14 C CB -2.055 25.699 27.740 0.022 0.000 1.706 14 C HN 0.366 nan 8.230 nan 0.000 0.543 15 N N 1.092 119.833 118.700 0.069 0.000 2.525 15 N HA 0.734 5.682 4.740 0.346 0.000 0.270 15 N C -0.533 174.985 175.510 0.012 0.000 1.321 15 N CA 0.307 53.368 53.050 0.019 0.000 0.797 15 N CB 2.149 40.611 38.487 -0.043 0.000 1.529 15 N HN 0.785 nan 8.380 nan 0.000 0.491 16 G N -0.077 108.679 108.800 -0.073 0.000 2.525 16 G HA2 0.110 4.277 3.960 0.346 0.000 0.685 16 G HA3 0.110 4.277 3.960 0.346 0.000 0.685 16 G C -0.813 174.029 174.900 -0.097 0.000 1.285 16 G CA -0.484 44.503 45.100 -0.188 0.000 0.849 16 G HN 0.746 nan 8.290 nan 0.000 0.653 17 T N -2.276 112.158 114.554 -0.200 0.000 2.907 17 T HA 0.767 5.324 4.350 0.346 0.000 0.290 17 T C 1.760 176.335 174.700 -0.207 0.000 1.066 17 T CA 0.779 62.812 62.100 -0.112 0.000 1.012 17 T CB 1.464 70.285 68.868 -0.078 0.000 1.184 17 T HN 1.959 nan 8.240 nan 0.000 0.522 18 T N -0.847 113.646 114.554 -0.102 0.000 2.746 18 T HA -0.065 4.492 4.350 0.346 0.000 0.267 18 T C 2.304 176.931 174.700 -0.123 0.000 1.039 18 T CA 1.235 63.270 62.100 -0.107 0.000 1.142 18 T CB -1.057 67.800 68.868 -0.018 0.000 0.866 18 T HN 0.881 nan 8.240 nan 0.000 0.444 19 A N 2.301 125.060 122.820 -0.102 0.000 1.877 19 A HA -0.046 4.481 4.320 0.346 0.000 0.216 19 A C 2.804 180.301 177.584 -0.145 0.000 1.186 19 A CA 2.558 54.533 52.037 -0.102 0.000 0.620 19 A CB -1.211 17.741 19.000 -0.080 0.000 0.822 19 A HN 0.792 nan 8.150 nan 0.000 0.443 20 S N -0.326 115.265 115.700 -0.182 0.000 2.406 20 S HA -0.032 4.645 4.470 0.346 0.000 0.228 20 S C 1.857 176.267 174.600 -0.317 0.000 1.020 20 S CA 1.243 59.303 58.200 -0.235 0.000 0.965 20 S CB -0.635 62.417 63.200 -0.246 0.000 0.798 20 S HN 0.452 nan 8.310 nan 0.000 0.488 21 I N 1.801 122.164 120.570 -0.344 0.000 2.353 21 I HA -0.102 4.275 4.170 0.346 0.000 0.248 21 I C 2.831 178.815 176.117 -0.221 0.000 1.119 21 I CA 1.312 62.393 61.300 -0.364 0.000 1.417 21 I CB -0.337 37.458 38.000 -0.340 0.000 1.078 21 I HN 0.360 nan 8.210 nan 0.000 0.421 22 E N 1.031 121.131 120.200 -0.166 0.000 2.058 22 E HA -0.255 4.302 4.350 0.346 0.000 0.194 22 E C 2.151 178.669 176.600 -0.137 0.000 0.997 22 E CA 1.300 57.629 56.400 -0.117 0.000 0.801 22 E CB -0.026 29.622 29.700 -0.087 0.000 0.746 22 E HN 0.458 nan 8.360 nan 0.000 0.450 23 K N 0.454 120.759 120.400 -0.158 0.000 2.026 23 K HA -0.165 4.363 4.320 0.346 0.000 0.208 23 K C 2.194 178.662 176.600 -0.220 0.000 1.048 23 K CA 0.899 57.091 56.287 -0.158 0.000 0.929 23 K CB -0.205 32.205 32.500 -0.149 0.000 0.713 23 K HN 0.011 nan 8.250 nan 0.000 0.439 24 L N 1.012 122.045 121.223 -0.316 0.000 2.083 24 L HA -0.139 4.409 4.340 0.346 0.000 0.209 24 L C 2.026 178.504 176.870 -0.654 0.000 1.083 24 L CA 1.384 55.922 54.840 -0.503 0.000 0.752 24 L CB -0.201 41.498 42.059 -0.601 0.000 0.899 24 L HN -0.067 nan 8.230 nan 0.000 0.433 25 V N -0.597 119.087 119.914 -0.384 0.000 2.407 25 V HA -0.315 4.012 4.120 0.346 0.000 0.248 25 V C 2.484 178.485 176.094 -0.155 0.000 1.055 25 V CA 1.833 63.989 62.300 -0.241 0.000 1.049 25 V CB -0.612 31.167 31.823 -0.072 0.000 0.662 25 V HN 0.565 nan 8.190 nan 0.000 0.455 26 Q N -0.627 119.094 119.800 -0.133 0.000 2.124 26 Q HA -0.148 4.399 4.340 0.346 0.000 0.202 26 Q C 2.349 178.333 176.000 -0.027 0.000 0.977 26 Q CA 1.591 57.356 55.803 -0.063 0.000 0.850 26 Q CB -0.300 28.403 28.738 -0.059 0.000 0.901 26 Q HN 0.548 nan 8.270 nan 0.000 0.429 27 V N 0.525 120.394 119.914 -0.075 0.000 2.343 27 V HA -0.240 4.087 4.120 0.346 0.000 0.247 27 V C 1.920 178.150 176.094 0.225 0.000 1.051 27 V CA 1.640 63.954 62.300 0.023 0.000 1.036 27 V CB -0.577 31.225 31.823 -0.036 0.000 0.654 27 V HN 0.264 nan 8.190 nan 0.000 0.451 28 F N 0.775 120.761 119.950 0.060 0.000 2.146 28 F HA -0.053 4.679 4.527 0.342 0.000 0.298 28 F C 2.350 178.165 175.800 0.026 0.000 1.096 28 F CA 0.796 58.839 58.000 0.072 0.000 1.275 28 F CB -1.442 37.511 39.000 -0.079 0.000 1.008 28 F HN 0.229 nan 8.300 nan 0.000 0.480 29 N N 0.519 119.304 118.700 0.142 0.000 2.166 29 N HA -0.167 4.780 4.740 0.346 0.000 0.186 29 N C 1.555 177.125 175.510 0.100 0.000 1.019 29 N CA 1.212 54.304 53.050 0.070 0.000 0.856 29 N CB -0.429 38.071 38.487 0.022 0.000 0.993 29 N HN 0.441 nan 8.380 nan 0.000 0.426 30 E N -0.639 119.635 120.200 0.124 0.000 2.442 30 E HA -0.039 4.518 4.350 0.346 0.000 0.195 30 E C 0.272 176.974 176.600 0.171 0.000 1.030 30 E CA -0.037 56.431 56.400 0.114 0.000 0.869 30 E CB 0.060 29.812 29.700 0.087 0.000 0.857 30 E HN 0.467 nan 8.360 nan 0.000 0.505 31 H N 1.316 120.453 119.070 0.111 0.000 2.864 31 H HA 0.116 4.878 4.556 0.345 0.000 0.281 31 H C -0.713 174.670 175.328 0.092 0.000 1.093 31 H CA -0.137 55.976 56.048 0.108 0.000 1.453 31 H CB 0.519 30.372 29.762 0.152 0.000 1.462 31 H HN -0.139 nan 8.280 nan 0.000 0.480 32 T N 7.466 121.945 114.554 -0.126 0.000 2.761 32 T HA 0.235 4.793 4.350 0.346 0.000 0.296 32 T C 0.576 175.061 174.700 -0.358 0.000 0.934 32 T CA -0.305 61.691 62.100 -0.174 0.000 1.091 32 T CB 0.204 69.038 68.868 -0.056 0.000 0.896 32 T HN 0.477 nan 8.240 nan 0.000 0.515 33 I N 3.200 123.592 120.570 -0.298 0.000 2.339 33 I HA 0.217 4.594 4.170 0.346 0.000 0.290 33 I C 1.055 177.092 176.117 -0.133 0.000 0.994 33 I CA -0.397 60.734 61.300 -0.281 0.000 1.191 33 I CB 1.679 39.498 38.000 -0.301 0.000 1.343 33 I HN 0.680 nan 8.210 nan 0.000 0.458 34 S N 4.085 119.771 115.700 -0.022 0.000 2.568 34 S HA 0.182 4.859 4.470 0.346 0.000 0.232 34 S C 0.266 174.913 174.600 0.078 0.000 0.975 34 S CA -0.389 57.821 58.200 0.016 0.000 0.949 34 S CB -0.425 62.792 63.200 0.029 0.000 0.829 34 S HN 0.716 nan 8.310 nan 0.000 0.479 35 H N -0.430 118.603 119.070 -0.062 0.000 2.864 35 H HA 0.590 5.354 4.556 0.346 0.000 0.354 35 H C -1.706 173.591 175.328 -0.051 0.000 1.208 35 H CA -0.816 55.204 56.048 -0.047 0.000 1.191 35 H CB 0.685 30.419 29.762 -0.047 0.000 1.889 35 H HN 0.065 nan 8.280 nan 0.000 0.574 36 D N 0.959 121.328 120.400 -0.053 0.000 2.352 36 D HA 0.329 5.176 4.640 0.346 0.000 0.245 36 D C -0.861 175.339 176.300 -0.168 0.000 1.224 36 D CA -0.004 53.933 54.000 -0.104 0.000 0.879 36 D CB 0.014 40.812 40.800 -0.003 0.000 1.057 36 D HN 0.441 nan 8.370 nan 0.000 0.491 37 V N 3.530 123.272 119.914 -0.287 0.000 3.012 37 V HA 0.427 4.754 4.120 0.346 0.000 0.307 37 V C -1.658 174.304 176.094 -0.221 0.000 1.166 37 V CA -0.809 61.341 62.300 -0.250 0.000 0.974 37 V CB 2.232 33.819 31.823 -0.392 0.000 1.040 37 V HN 0.493 nan 8.190 nan 0.000 0.428 38 Q N 4.419 124.121 119.800 -0.164 0.000 2.331 38 Q HA 0.546 5.093 4.340 0.346 0.000 0.257 38 Q C -0.958 174.848 176.000 -0.323 0.000 0.957 38 Q CA -0.032 55.650 55.803 -0.202 0.000 0.923 38 Q CB 1.042 29.720 28.738 -0.100 0.000 1.212 38 Q HN 0.914 nan 8.270 nan 0.000 0.443 39 C N 3.341 122.356 119.300 -0.477 0.000 2.365 39 C HA 0.804 5.472 4.460 0.346 0.000 0.351 39 C C -0.469 174.152 174.990 -0.615 0.000 1.240 39 C CA -0.693 57.926 59.018 -0.664 0.000 2.062 39 C CB 0.781 27.691 27.740 -1.383 0.000 2.387 39 C HN 0.682 nan 8.230 nan 0.000 0.537 40 V N 3.321 122.962 119.914 -0.456 0.000 2.638 40 V HA 0.618 4.945 4.120 0.346 0.000 0.306 40 V C -0.478 175.453 176.094 -0.272 0.000 1.052 40 V CA -0.470 61.569 62.300 -0.434 0.000 0.885 40 V CB 1.769 33.294 31.823 -0.496 0.000 0.999 40 V HN 0.684 nan 8.190 nan 0.000 0.424 41 V N 4.306 124.067 119.914 -0.254 0.000 2.540 41 V HA 0.923 5.251 4.120 0.346 0.000 0.302 41 V C -0.029 175.794 176.094 -0.453 0.000 1.035 41 V CA -0.144 61.907 62.300 -0.415 0.000 0.873 41 V CB 1.729 33.297 31.823 -0.425 0.000 0.992 41 V HN 1.143 nan 8.190 nan 0.000 0.428 42 A N 9.156 131.650 122.820 -0.543 0.000 2.328 42 A HA 0.912 5.439 4.320 0.346 0.000 0.318 42 A C -2.898 174.452 177.584 -0.390 0.000 1.347 42 A CA -1.549 50.270 52.037 -0.363 0.000 0.842 42 A CB 1.020 19.886 19.000 -0.224 0.000 1.148 42 A HN 0.684 nan 8.150 nan 0.000 0.499 43 P HA 0.438 nan 4.420 nan 0.000 0.284 43 P C 0.432 177.742 177.300 0.018 0.000 1.287 43 P CA -0.238 62.879 63.100 0.029 0.000 0.824 43 P CB 0.699 32.482 31.700 0.139 0.000 1.180 44 T N -2.548 112.086 114.554 0.133 0.000 2.795 44 T HA 0.126 4.683 4.350 0.346 0.000 0.314 44 T C 1.126 175.780 174.700 -0.076 0.000 1.069 44 T CA 0.103 62.156 62.100 -0.078 0.000 1.071 44 T CB -0.547 68.284 68.868 -0.061 0.000 0.988 44 T HN 0.198 nan 8.240 nan 0.000 0.543 45 F N 0.747 120.684 119.950 -0.022 0.000 2.161 45 F HA -0.083 4.387 4.527 -0.094 0.000 0.300 45 F C 2.703 178.477 175.800 -0.043 0.000 1.089 45 F CA 1.191 59.178 58.000 -0.021 0.000 1.282 45 F CB -0.612 38.370 39.000 -0.029 0.000 1.010 45 F HN 0.544 nan 8.300 nan 0.000 0.485 46 V N -2.775 117.166 119.914 0.046 0.000 2.970 46 V HA -0.206 4.121 4.120 0.346 0.000 0.260 46 V C 1.213 177.280 176.094 -0.046 0.000 1.100 46 V CA 1.785 64.051 62.300 -0.057 0.000 1.122 46 V CB -1.194 30.531 31.823 -0.162 0.000 0.721 46 V HN 0.439 nan 8.190 nan 0.000 0.483 47 H N -0.839 118.294 119.070 0.105 0.000 2.551 47 H HA 0.378 5.150 4.556 0.361 0.000 0.271 47 H C 2.041 177.426 175.328 0.095 0.000 0.984 47 H CA 0.352 56.461 56.048 0.102 0.000 1.164 47 H CB 0.298 30.144 29.762 0.141 0.000 1.437 47 H HN 0.367 nan 8.280 nan 0.000 0.550 48 I N 1.379 122.062 120.570 0.189 0.000 2.118 48 I HA -0.206 4.172 4.170 0.346 0.000 0.241 48 I C -0.671 175.512 176.117 0.110 0.000 1.070 48 I CA 1.286 62.666 61.300 0.132 0.000 1.327 48 I CB -0.834 37.247 38.000 0.135 0.000 1.034 48 I HN 0.215 nan 8.210 nan 0.000 0.405 49 P HA -0.186 nan 4.420 nan 0.000 0.215 49 P C 1.795 179.142 177.300 0.078 0.000 1.153 49 P CA 1.159 64.308 63.100 0.081 0.000 0.853 49 P CB 0.006 31.750 31.700 0.073 0.000 0.788 50 L N -0.513 120.772 121.223 0.102 0.000 2.017 50 L HA -0.130 4.417 4.340 0.346 0.000 0.208 50 L C 2.119 179.029 176.870 0.068 0.000 1.073 50 L CA 1.920 56.810 54.840 0.084 0.000 0.745 50 L CB -1.186 40.937 42.059 0.107 0.000 0.894 50 L HN -0.190 nan 8.230 nan 0.000 0.432 51 V N -0.441 119.526 119.914 0.089 0.000 2.427 51 V HA -0.300 4.028 4.120 0.346 0.000 0.248 51 V C 2.576 178.690 176.094 0.032 0.000 1.051 51 V CA 1.909 64.247 62.300 0.063 0.000 1.048 51 V CB -0.676 31.183 31.823 0.059 0.000 0.666 51 V HN 0.561 nan 8.190 nan 0.000 0.456 52 Q N -0.257 119.566 119.800 0.039 0.000 2.124 52 Q HA -0.175 4.372 4.340 0.346 0.000 0.202 52 Q C 2.357 178.373 176.000 0.027 0.000 0.977 52 Q CA 1.778 57.600 55.803 0.031 0.000 0.850 52 Q CB -0.335 28.428 28.738 0.043 0.000 0.901 52 Q HN 0.689 nan 8.270 nan 0.000 0.429 53 A N 0.514 123.352 122.820 0.030 0.000 2.016 53 A HA -0.094 4.433 4.320 0.346 0.000 0.217 53 A C 1.766 179.358 177.584 0.013 0.000 1.162 53 A CA 0.971 53.021 52.037 0.022 0.000 0.662 53 A CB 0.142 19.157 19.000 0.025 0.000 0.812 53 A HN 0.029 nan 8.150 nan 0.000 0.450 54 K N -1.261 119.145 120.400 0.010 0.000 2.365 54 K HA 0.229 4.756 4.320 0.346 0.000 0.195 54 K C 0.052 176.645 176.600 -0.012 0.000 1.079 54 K CA -0.208 56.077 56.287 -0.002 0.000 0.979 54 K CB -0.364 32.132 32.500 -0.007 0.000 0.929 54 K HN 0.394 nan 8.250 nan 0.000 0.523 55 L N 2.749 123.963 121.223 -0.016 0.000 2.361 55 L HA 0.097 4.645 4.340 0.346 0.000 0.278 55 L C 0.741 177.592 176.870 -0.032 0.000 1.113 55 L CA 0.570 55.382 54.840 -0.047 0.000 0.849 55 L CB 0.402 42.423 42.059 -0.063 0.000 1.155 55 L HN 0.052 nan 8.230 nan 0.000 0.452 56 R N 2.116 122.595 120.500 -0.035 0.000 2.469 56 R HA 0.184 4.732 4.340 0.346 0.000 0.250 56 R C 0.145 176.449 176.300 0.007 0.000 0.909 56 R CA -0.474 55.622 56.100 -0.006 0.000 1.050 56 R CB 0.049 30.349 30.300 0.001 0.000 1.256 56 R HN 0.611 nan 8.270 nan 0.000 0.550 57 N N 4.082 122.776 118.700 -0.010 0.000 2.414 57 N HA -0.019 4.929 4.740 0.346 0.000 0.268 57 N C -1.553 174.028 175.510 0.119 0.000 1.286 57 N CA -0.857 52.227 53.050 0.057 0.000 0.896 57 N CB 1.198 39.717 38.487 0.054 0.000 1.093 57 N HN -0.000 nan 8.380 nan 0.000 0.480 58 P HA -0.085 nan 4.420 nan 0.000 0.225 58 P C 0.425 177.762 177.300 0.061 0.000 1.148 58 P CA 0.967 64.105 63.100 0.063 0.000 0.779 58 P CB 0.384 32.103 31.700 0.032 0.000 0.780 59 K N -1.224 119.222 120.400 0.077 0.000 2.487 59 K HA 0.047 4.575 4.320 0.346 0.000 0.192 59 K C 0.297 176.845 176.600 -0.086 0.000 1.027 59 K CA 0.196 56.463 56.287 -0.034 0.000 1.054 59 K CB -0.211 32.213 32.500 -0.126 0.000 0.824 59 K HN 0.291 nan 8.250 nan 0.000 0.510 60 Y N 0.311 120.554 120.300 -0.095 0.000 2.387 60 Y HA 0.243 4.998 4.550 0.343 0.000 0.330 60 Y C 0.481 176.276 175.900 -0.174 0.000 1.133 60 Y CA -1.244 56.774 58.100 -0.137 0.000 1.152 60 Y CB 1.462 39.874 38.460 -0.081 0.000 1.215 60 Y HN -0.240 nan 8.280 nan 0.000 0.466 61 V N 0.610 120.423 119.914 -0.169 0.000 3.074 61 V HA 0.669 4.996 4.120 0.346 0.000 0.314 61 V C -0.725 175.201 176.094 -0.281 0.000 1.117 61 V CA -1.269 60.872 62.300 -0.265 0.000 1.014 61 V CB 2.182 33.690 31.823 -0.524 0.000 1.057 61 V HN 0.621 nan 8.190 nan 0.000 0.438 62 I N 2.043 122.483 120.570 -0.216 0.000 2.460 62 I HA 0.660 5.037 4.170 0.346 0.000 0.298 62 I C 0.197 176.234 176.117 -0.134 0.000 0.989 62 I CA -0.080 61.122 61.300 -0.164 0.000 1.173 62 I CB 1.915 39.870 38.000 -0.075 0.000 1.338 62 I HN 0.863 nan 8.210 nan 0.000 0.456 63 S N 3.912 119.549 115.700 -0.105 0.000 2.568 63 S HA 0.829 5.506 4.470 0.346 0.000 0.293 63 S C -0.519 174.097 174.600 0.026 0.000 1.089 63 S CA -0.534 57.689 58.200 0.039 0.000 0.945 63 S CB 1.628 64.856 63.200 0.046 0.000 1.077 63 S HN 0.680 nan 8.310 nan 0.000 0.485 64 A N 2.303 125.190 122.820 0.111 0.000 2.286 64 A HA 0.450 4.977 4.320 0.346 0.000 0.286 64 A C 0.704 178.262 177.584 -0.043 0.000 1.097 64 A CA -0.322 51.749 52.037 0.058 0.000 0.821 64 A CB 0.281 19.420 19.000 0.231 0.000 1.076 64 A HN 0.958 nan 8.150 nan 0.000 0.490 65 Q N -0.398 119.274 119.800 -0.213 0.000 2.424 65 Q HA 0.065 4.612 4.340 0.346 0.000 0.204 65 Q C -0.170 175.753 176.000 -0.128 0.000 0.933 65 Q CA 0.530 56.214 55.803 -0.199 0.000 0.929 65 Q CB 0.167 28.723 28.738 -0.303 0.000 1.037 65 Q HN 0.733 nan 8.270 nan 0.000 0.511 66 N N -1.209 117.452 118.700 -0.065 0.000 3.348 66 N HA 0.521 5.469 4.740 0.346 0.000 0.233 66 N C -2.202 173.415 175.510 0.178 0.000 1.440 66 N CA -0.010 53.066 53.050 0.044 0.000 0.887 66 N CB 1.114 39.633 38.487 0.053 0.000 1.410 66 N HN -0.022 nan 8.380 nan 0.000 0.502 67 A N 0.189 123.051 122.820 0.069 0.000 2.586 67 A HA 0.690 5.217 4.320 0.346 0.000 0.290 67 A C -1.373 176.160 177.584 -0.086 0.000 1.086 67 A CA -0.591 51.451 52.037 0.009 0.000 0.665 67 A CB 0.403 19.345 19.000 -0.098 0.000 1.279 67 A HN 0.793 nan 8.150 nan 0.000 0.423 68 I N -1.986 118.502 120.570 -0.137 0.000 2.822 68 I HA 0.790 5.168 4.170 0.346 0.000 0.312 68 I C 1.070 177.066 176.117 -0.202 0.000 1.011 68 I CA -0.472 60.707 61.300 -0.201 0.000 1.105 68 I CB 1.974 39.793 38.000 -0.301 0.000 1.291 68 I HN 0.746 nan 8.210 nan 0.000 0.474 69 A N 2.550 125.247 122.820 -0.205 0.000 1.930 69 A HA 0.101 4.628 4.320 0.346 0.000 0.217 69 A C 1.009 178.527 177.584 -0.110 0.000 1.175 69 A CA 1.256 53.199 52.037 -0.157 0.000 0.627 69 A CB -0.174 18.746 19.000 -0.133 0.000 0.815 69 A HN 0.683 nan 8.150 nan 0.000 0.443 70 K N -0.075 120.249 120.400 -0.128 0.000 2.426 70 K HA 0.514 5.042 4.320 0.346 0.000 0.251 70 K C -0.717 175.914 176.600 0.053 0.000 0.941 70 K CA -0.411 55.864 56.287 -0.021 0.000 0.808 70 K CB 1.887 34.404 32.500 0.029 0.000 1.265 70 K HN 0.159 nan 8.250 nan 0.000 0.432 71 S N 0.007 115.764 115.700 0.095 0.000 2.589 71 S HA 0.663 5.340 4.470 0.346 0.000 0.265 71 S C 0.533 175.285 174.600 0.252 0.000 1.342 71 S CA 0.453 58.740 58.200 0.145 0.000 1.005 71 S CB 0.889 64.134 63.200 0.075 0.000 0.909 71 S HN 0.852 nan 8.310 nan 0.000 0.555 72 G N -0.250 108.676 108.800 0.210 0.000 2.356 72 G HA2 0.398 4.566 3.960 0.346 0.000 0.266 72 G HA3 0.398 4.566 3.960 0.346 0.000 0.266 72 G C -1.132 173.610 174.900 -0.263 0.000 1.312 72 G CA -0.349 44.749 45.100 -0.003 0.000 0.922 72 G HN 0.986 nan 8.290 nan 0.000 0.480 73 A N -0.018 122.400 122.820 -0.669 0.000 3.037 73 A HA 0.655 5.182 4.320 0.346 0.000 0.272 73 A C -0.721 176.371 177.584 -0.820 0.000 1.723 73 A CA 0.028 51.717 52.037 -0.581 0.000 1.413 73 A CB -1.252 17.488 19.000 -0.434 0.000 1.112 73 A HN 0.887 nan 8.150 nan 0.000 0.606 74 F N 0.568 120.500 119.950 -0.030 0.000 2.660 74 F HA 0.211 4.941 4.527 0.338 0.000 0.352 74 F C 0.677 176.452 175.800 -0.041 0.000 1.257 74 F CA -0.632 57.348 58.000 -0.033 0.000 1.200 74 F CB 0.646 39.623 39.000 -0.038 0.000 1.473 74 F HN 0.159 nan 8.300 nan 0.000 0.561 75 T N 1.218 115.805 114.554 0.055 0.000 2.866 75 T HA 0.339 4.896 4.350 0.346 0.000 0.293 75 T C 1.205 175.923 174.700 0.030 0.000 1.005 75 T CA 1.631 63.745 62.100 0.023 0.000 1.162 75 T CB 0.492 69.359 68.868 -0.001 0.000 0.968 75 T HN 1.002 nan 8.240 nan 0.000 0.530 76 G N 2.924 111.726 108.800 0.003 0.000 2.234 76 G HA2 -0.181 3.987 3.960 0.346 0.000 0.235 76 G HA3 -0.181 3.987 3.960 0.346 0.000 0.235 76 G C 0.057 174.932 174.900 -0.042 0.000 0.997 76 G CA -0.309 44.782 45.100 -0.015 0.000 0.623 76 G HN 0.618 nan 8.290 nan 0.000 0.514 77 E N -0.239 119.940 120.200 -0.035 0.000 2.254 77 E HA 0.678 5.235 4.350 0.346 0.000 0.261 77 E C -0.220 176.258 176.600 -0.204 0.000 1.051 77 E CA -0.584 55.761 56.400 -0.092 0.000 0.902 77 E CB 2.175 31.849 29.700 -0.044 0.000 1.168 77 E HN 0.255 nan 8.360 nan 0.000 0.423 78 V N 1.282 120.992 119.914 -0.341 0.000 2.540 78 V HA 0.267 4.594 4.120 0.346 0.000 0.302 78 V C 0.184 176.145 176.094 -0.222 0.000 1.035 78 V CA -0.664 61.386 62.300 -0.417 0.000 0.873 78 V CB 1.710 32.955 31.823 -0.962 0.000 0.992 78 V HN 0.763 nan 8.190 nan 0.000 0.428 79 S N 4.681 120.304 115.700 -0.129 0.000 2.713 79 S HA 0.542 5.220 4.470 0.346 0.000 0.283 79 S C 0.999 175.579 174.600 -0.034 0.000 1.161 79 S CA -0.693 57.457 58.200 -0.084 0.000 0.999 79 S CB 1.381 64.558 63.200 -0.039 0.000 1.039 79 S HN 0.576 nan 8.310 nan 0.000 0.548 80 M N 0.716 120.285 119.600 -0.051 0.000 2.117 80 M HA 0.006 4.693 4.480 0.346 0.000 0.262 80 M C -1.012 175.423 176.300 0.226 0.000 1.065 80 M CA 1.615 56.927 55.300 0.021 0.000 1.114 80 M CB -1.549 30.947 32.600 -0.173 0.000 1.361 80 M HN 0.536 nan 8.290 nan 0.000 0.408 81 P HA -0.082 nan 4.420 nan 0.000 0.217 81 P C 1.361 178.721 177.300 0.100 0.000 1.150 81 P CA 1.253 64.424 63.100 0.118 0.000 0.832 81 P CB -0.114 31.628 31.700 0.070 0.000 0.787 82 I N -1.420 119.193 120.570 0.073 0.000 2.252 82 I HA -0.205 4.172 4.170 0.346 0.000 0.245 82 I C 2.221 178.389 176.117 0.084 0.000 1.102 82 I CA 1.223 62.554 61.300 0.050 0.000 1.385 82 I CB -0.500 37.502 38.000 0.002 0.000 1.064 82 I HN -0.107 nan 8.210 nan 0.000 0.414 83 L N 0.302 121.612 121.223 0.144 0.000 2.046 83 L HA -0.230 4.318 4.340 0.346 0.000 0.208 83 L C 2.579 179.558 176.870 0.182 0.000 1.077 83 L CA 1.264 56.230 54.840 0.209 0.000 0.747 83 L CB -0.510 41.767 42.059 0.363 0.000 0.896 83 L HN 0.125 nan 8.230 nan 0.000 0.432 84 K N 0.578 121.092 120.400 0.190 0.000 2.032 84 K HA -0.257 4.271 4.320 0.346 0.000 0.209 84 K C 1.707 178.332 176.600 0.042 0.000 1.048 84 K CA 1.925 58.239 56.287 0.044 0.000 0.927 84 K CB -0.336 32.184 32.500 0.034 0.000 0.712 84 K HN 0.230 nan 8.250 nan 0.000 0.441 85 D N 0.030 120.464 120.400 0.056 0.000 2.149 85 D HA -0.159 4.688 4.640 0.346 0.000 0.198 85 D C 1.491 177.816 176.300 0.043 0.000 0.990 85 D CA 1.606 55.630 54.000 0.040 0.000 0.839 85 D CB -0.059 40.763 40.800 0.037 0.000 0.948 85 D HN 0.497 nan 8.370 nan 0.000 0.460 86 I N -4.248 116.357 120.570 0.058 0.000 3.749 86 I HA 0.416 4.793 4.170 0.346 0.000 0.314 86 I C 1.223 177.381 176.117 0.069 0.000 1.267 86 I CA 0.426 61.761 61.300 0.059 0.000 1.169 86 I CB -0.035 38.004 38.000 0.064 0.000 1.009 86 I HN 0.146 nan 8.210 nan 0.000 0.444 87 G N 1.193 110.037 108.800 0.074 0.000 2.144 87 G HA2 -0.185 3.982 3.960 0.346 0.000 0.218 87 G HA3 -0.185 3.982 3.960 0.346 0.000 0.218 87 G C -0.041 174.944 174.900 0.142 0.000 0.988 87 G CA -0.029 45.130 45.100 0.097 0.000 0.659 87 G HN 0.280 nan 8.290 nan 0.000 0.522 88 V N 3.068 123.055 119.914 0.121 0.000 2.370 88 V HA 0.608 4.935 4.120 0.346 0.000 0.279 88 V C 0.765 176.890 176.094 0.051 0.000 1.029 88 V CA -0.062 62.305 62.300 0.112 0.000 0.870 88 V CB 1.326 33.249 31.823 0.166 0.000 0.984 88 V HN 0.561 nan 8.190 nan 0.000 0.451 89 H N 1.610 120.678 119.070 -0.005 0.000 2.665 89 H HA 0.246 5.010 4.556 0.347 0.000 0.248 89 H C -1.225 174.055 175.328 -0.081 0.000 1.175 89 H CA -0.560 55.244 56.048 -0.407 0.000 0.952 89 H CB 0.050 29.560 29.762 -0.420 0.000 1.883 89 H HN 0.530 nan 8.280 nan 0.000 0.623 90 W N 0.938 122.195 121.300 -0.071 0.000 2.844 90 W HA 0.566 5.429 4.660 0.338 0.000 0.340 90 W C -0.969 175.693 176.519 0.237 0.000 1.093 90 W CA -0.898 56.498 57.345 0.084 0.000 1.212 90 W CB 2.269 31.684 29.460 -0.074 0.000 1.422 90 W HN -0.011 nan 8.180 nan 0.000 0.515 91 V N 4.443 124.583 119.914 0.377 0.000 2.969 91 V HA 0.550 4.878 4.120 0.346 0.000 0.304 91 V C -1.206 174.960 176.094 0.119 0.000 1.192 91 V CA -1.039 61.376 62.300 0.191 0.000 0.962 91 V CB 1.860 33.690 31.823 0.012 0.000 1.045 91 V HN 0.441 nan 8.190 nan 0.000 0.428 92 I N 6.448 127.063 120.570 0.075 0.000 2.353 92 I HA 0.488 4.865 4.170 0.346 0.000 0.293 92 I C -0.583 175.546 176.117 0.021 0.000 0.992 92 I CA -0.318 61.017 61.300 0.057 0.000 1.268 92 I CB 1.327 39.355 38.000 0.046 0.000 1.387 92 I HN 0.408 nan 8.210 nan 0.000 0.478 93 L N 4.581 125.810 121.223 0.010 0.000 2.388 93 L HA 0.580 5.128 4.340 0.346 0.000 0.264 93 L C 0.726 177.598 176.870 0.002 0.000 0.998 93 L CA -0.689 54.145 54.840 -0.010 0.000 0.817 93 L CB 1.961 43.986 42.059 -0.056 0.000 1.338 93 L HN 0.835 nan 8.230 nan 0.000 0.414 94 G N 0.197 109.003 108.800 0.009 0.000 2.176 94 G HA2 -0.258 3.909 3.960 0.346 0.000 0.252 94 G HA3 -0.258 3.909 3.960 0.346 0.000 0.252 94 G C 0.242 175.143 174.900 0.001 0.000 1.024 94 G CA 0.070 45.168 45.100 -0.003 0.000 0.755 94 G HN 0.791 nan 8.290 nan 0.000 0.507 95 H N 0.531 119.578 119.070 -0.037 0.000 2.948 95 H HA 0.249 5.016 4.556 0.352 0.000 0.351 95 H C 1.779 177.064 175.328 -0.073 0.000 1.079 95 H CA 0.987 57.003 56.048 -0.052 0.000 1.407 95 H CB 1.061 30.803 29.762 -0.034 0.000 1.373 95 H HN 0.187 nan 8.280 nan 0.000 0.605 96 S N 3.009 118.447 115.700 -0.437 0.000 2.392 96 S HA -0.210 4.468 4.470 0.346 0.000 0.232 96 S C 1.685 176.192 174.600 -0.155 0.000 1.041 96 S CA 2.011 60.047 58.200 -0.274 0.000 1.026 96 S CB -0.009 62.962 63.200 -0.382 0.000 0.845 96 S HN 0.759 nan 8.310 nan 0.000 0.465 97 E N 0.064 120.316 120.200 0.087 0.000 2.150 97 E HA -0.063 4.494 4.350 0.346 0.000 0.193 97 E C 2.529 179.070 176.600 -0.098 0.000 0.985 97 E CA 0.876 57.191 56.400 -0.141 0.000 0.814 97 E CB -0.025 29.744 29.700 0.115 0.000 0.752 97 E HN 0.460 nan 8.360 nan 0.000 0.466 98 R N 0.311 120.889 120.500 0.131 0.000 2.093 98 R HA 0.033 4.581 4.340 0.346 0.000 0.224 98 R C 2.275 178.619 176.300 0.072 0.000 1.101 98 R CA 0.724 56.958 56.100 0.223 0.000 0.979 98 R CB -0.117 30.312 30.300 0.214 0.000 0.877 98 R HN 0.079 nan 8.270 nan 0.000 0.441 99 R N -0.191 120.302 120.500 -0.013 0.000 2.096 99 R HA -0.055 4.493 4.340 0.346 0.000 0.235 99 R C 2.036 178.278 176.300 -0.096 0.000 1.127 99 R CA 1.703 57.775 56.100 -0.048 0.000 0.968 99 R CB -0.200 30.057 30.300 -0.071 0.000 0.861 99 R HN 0.170 nan 8.270 nan 0.000 0.440 100 T N -0.366 114.062 114.554 -0.210 0.000 2.814 100 T HA -0.031 4.527 4.350 0.346 0.000 0.254 100 T C 1.214 175.787 174.700 -0.213 0.000 1.037 100 T CA 1.014 62.953 62.100 -0.269 0.000 1.143 100 T CB -0.159 68.417 68.868 -0.487 0.000 0.866 100 T HN 0.156 nan 8.240 nan 0.000 0.431 101 Y N -0.453 119.655 120.300 -0.321 0.000 2.397 101 Y HA 0.237 4.987 4.550 0.334 0.000 0.292 101 Y C 0.981 176.535 175.900 -0.577 0.000 1.115 101 Y CA -0.534 57.219 58.100 -0.577 0.000 1.208 101 Y CB -0.284 37.489 38.460 -1.145 0.000 1.046 101 Y HN 0.290 nan 8.280 nan 0.000 0.552 102 Y N -0.798 119.603 120.300 0.169 0.000 2.720 102 Y HA 0.509 5.322 4.550 0.439 0.000 0.268 102 Y C 1.550 177.486 175.900 0.060 0.000 1.142 102 Y CA -0.869 57.296 58.100 0.107 0.000 1.193 102 Y CB 0.382 38.903 38.460 0.101 0.000 1.176 102 Y HN 0.142 nan 8.280 nan 0.000 0.542 103 G N 0.615 109.481 108.800 0.111 0.000 2.198 103 G HA2 -0.303 3.864 3.960 0.346 0.000 0.260 103 G HA3 -0.303 3.864 3.960 0.346 0.000 0.260 103 G C -0.114 174.820 174.900 0.056 0.000 1.025 103 G CA -0.049 45.094 45.100 0.072 0.000 0.769 103 G HN 0.473 nan 8.290 nan 0.000 0.507 104 E N 1.628 121.861 120.200 0.055 0.000 2.052 104 E HA 0.367 4.925 4.350 0.346 0.000 0.283 104 E C 1.167 177.770 176.600 0.005 0.000 1.071 104 E CA 0.301 56.719 56.400 0.030 0.000 0.851 104 E CB 0.570 30.292 29.700 0.037 0.000 1.066 104 E HN 0.507 nan 8.360 nan 0.000 0.396 105 T N -0.196 114.358 114.554 0.000 0.000 2.770 105 T HA 0.075 4.633 4.350 0.346 0.000 0.281 105 T C 0.898 175.588 174.700 -0.016 0.000 0.981 105 T CA -0.788 61.307 62.100 -0.008 0.000 0.955 105 T CB 0.952 69.818 68.868 -0.003 0.000 1.060 105 T HN 0.182 nan 8.240 nan 0.000 0.531 106 D N 0.032 120.421 120.400 -0.019 0.000 2.123 106 D HA -0.110 4.737 4.640 0.346 0.000 0.196 106 D C 2.035 178.322 176.300 -0.023 0.000 0.992 106 D CA 1.052 55.036 54.000 -0.025 0.000 0.833 106 D CB -0.054 40.730 40.800 -0.025 0.000 0.954 106 D HN 0.572 nan 8.370 nan 0.000 0.455 107 E N 0.476 120.666 120.200 -0.016 0.000 2.077 107 E HA -0.100 4.457 4.350 0.346 0.000 0.193 107 E C 2.482 179.069 176.600 -0.022 0.000 0.989 107 E CA 0.278 56.669 56.400 -0.015 0.000 0.800 107 E CB -0.167 29.528 29.700 -0.008 0.000 0.746 107 E HN 0.377 nan 8.360 nan 0.000 0.452 108 I N 0.357 120.914 120.570 -0.021 0.000 2.226 108 I HA -0.258 4.119 4.170 0.346 0.000 0.245 108 I C 2.427 178.520 176.117 -0.040 0.000 1.100 108 I CA 0.698 61.981 61.300 -0.029 0.000 1.374 108 I CB -0.180 37.809 38.000 -0.019 0.000 1.057 108 I HN -0.052 nan 8.210 nan 0.000 0.413 109 V N 0.930 120.822 119.914 -0.037 0.000 2.295 109 V HA -0.289 4.038 4.120 0.346 0.000 0.246 109 V C 2.703 178.761 176.094 -0.061 0.000 1.049 109 V CA 1.980 64.251 62.300 -0.047 0.000 1.024 109 V CB -1.040 30.757 31.823 -0.043 0.000 0.648 109 V HN 0.497 nan 8.190 nan 0.000 0.447 110 A N 0.634 123.423 122.820 -0.053 0.000 1.940 110 A HA -0.303 4.224 4.320 0.346 0.000 0.219 110 A C 2.276 179.822 177.584 -0.062 0.000 1.176 110 A CA 2.123 54.126 52.037 -0.057 0.000 0.631 110 A CB -0.545 18.434 19.000 -0.035 0.000 0.814 110 A HN 0.776 nan 8.150 nan 0.000 0.446 111 Q N -0.322 119.445 119.800 -0.055 0.000 2.079 111 Q HA -0.177 4.371 4.340 0.346 0.000 0.200 111 Q C 1.860 177.811 176.000 -0.082 0.000 0.974 111 Q CA 1.602 57.369 55.803 -0.059 0.000 0.840 111 Q CB -0.405 28.302 28.738 -0.051 0.000 0.898 111 Q HN 0.609 nan 8.270 nan 0.000 0.430 112 K N 0.579 120.924 120.400 -0.091 0.000 2.026 112 K HA -0.088 4.440 4.320 0.346 0.000 0.208 112 K C 2.199 178.718 176.600 -0.134 0.000 1.048 112 K CA 1.516 57.732 56.287 -0.118 0.000 0.929 112 K CB -0.120 32.312 32.500 -0.112 0.000 0.713 112 K HN 0.047 nan 8.250 nan 0.000 0.439 113 V N 0.919 120.759 119.914 -0.124 0.000 2.343 113 V HA -0.265 4.063 4.120 0.346 0.000 0.247 113 V C 2.441 178.449 176.094 -0.144 0.000 1.051 113 V CA 1.945 64.158 62.300 -0.146 0.000 1.036 113 V CB -0.353 31.377 31.823 -0.155 0.000 0.654 113 V HN 0.371 nan 8.190 nan 0.000 0.451 114 S N -0.808 114.820 115.700 -0.120 0.000 2.359 114 S HA -0.227 4.450 4.470 0.346 0.000 0.224 114 S C 2.053 176.604 174.600 -0.083 0.000 1.035 114 S CA 1.668 59.809 58.200 -0.098 0.000 1.018 114 S CB -0.265 62.894 63.200 -0.069 0.000 0.876 114 S HN 0.619 nan 8.310 nan 0.000 0.448 115 E N 1.110 121.258 120.200 -0.086 0.000 2.077 115 E HA -0.073 4.484 4.350 0.346 0.000 0.193 115 E C 2.388 178.942 176.600 -0.077 0.000 0.989 115 E CA 1.129 57.484 56.400 -0.076 0.000 0.800 115 E CB -0.722 28.922 29.700 -0.093 0.000 0.746 115 E HN 0.580 nan 8.360 nan 0.000 0.452 116 A N 0.927 123.661 122.820 -0.143 0.000 1.883 116 A HA -0.223 4.304 4.320 0.346 0.000 0.217 116 A C 2.671 180.274 177.584 0.030 0.000 1.186 116 A CA 1.654 53.592 52.037 -0.166 0.000 0.624 116 A CB -1.030 17.797 19.000 -0.288 0.000 0.822 116 A HN 0.359 nan 8.150 nan 0.000 0.444 117 C N -0.728 118.548 119.300 -0.039 0.000 2.429 117 C HA -0.086 4.582 4.460 0.346 0.000 0.277 117 C C 2.708 177.698 174.990 0.001 0.000 1.262 117 C CA 1.297 60.294 59.018 -0.034 0.000 1.733 117 C CB -1.051 26.627 27.740 -0.103 0.000 2.010 117 C HN 0.601 nan 8.230 nan 0.000 0.483 118 K N 0.170 120.569 120.400 -0.002 0.000 2.097 118 K HA -0.169 4.359 4.320 0.346 0.000 0.206 118 K C 1.808 178.434 176.600 0.043 0.000 1.049 118 K CA 1.292 57.586 56.287 0.011 0.000 0.933 118 K CB -0.221 32.280 32.500 0.001 0.000 0.717 118 K HN 0.631 nan 8.250 nan 0.000 0.442 119 Q N -0.684 119.177 119.800 0.102 0.000 2.365 119 Q HA 0.061 4.608 4.340 0.346 0.000 0.203 119 Q C 0.494 176.584 176.000 0.149 0.000 0.929 119 Q CA 0.351 56.251 55.803 0.161 0.000 0.948 119 Q CB 0.819 29.720 28.738 0.272 0.000 1.043 119 Q HN 0.513 nan 8.270 nan 0.000 0.505 120 G N 0.490 109.347 108.800 0.096 0.000 2.132 120 G HA2 -0.259 3.908 3.960 0.346 0.000 0.234 120 G HA3 -0.259 3.908 3.960 0.346 0.000 0.234 120 G C -0.191 174.670 174.900 -0.064 0.000 0.989 120 G CA -0.414 44.675 45.100 -0.018 0.000 0.676 120 G HN 0.239 nan 8.290 nan 0.000 0.522 121 F N 0.487 120.391 119.950 -0.077 0.000 2.380 121 F HA 0.687 5.424 4.527 0.350 0.000 0.325 121 F C 1.222 176.871 175.800 -0.253 0.000 1.136 121 F CA -0.540 57.395 58.000 -0.108 0.000 1.171 121 F CB 0.655 39.600 39.000 -0.092 0.000 1.230 121 F HN -0.075 nan 8.300 nan 0.000 0.554 122 M N 2.563 121.965 119.600 -0.330 0.000 2.188 122 M HA 0.338 5.025 4.480 0.346 0.000 0.357 122 M C -0.813 175.220 176.300 -0.444 0.000 1.204 122 M CA -0.444 54.429 55.300 -0.711 0.000 1.095 122 M CB 1.037 32.496 32.600 -1.902 0.000 1.604 122 M HN 0.141 nan 8.290 nan 0.000 0.464 123 V N 5.102 124.842 119.914 -0.289 0.000 2.555 123 V HA 0.516 4.844 4.120 0.346 0.000 0.302 123 V C -0.093 175.965 176.094 -0.060 0.000 1.038 123 V CA -0.678 61.550 62.300 -0.120 0.000 0.887 123 V CB 2.390 34.135 31.823 -0.129 0.000 0.991 123 V HN 0.694 nan 8.190 nan 0.000 0.434 124 I N 4.090 124.687 120.570 0.045 0.000 2.330 124 I HA 0.575 4.953 4.170 0.346 0.000 0.286 124 I C 0.438 176.569 176.117 0.023 0.000 1.025 124 I CA -0.256 61.091 61.300 0.078 0.000 1.197 124 I CB 1.349 39.443 38.000 0.157 0.000 1.358 124 I HN 0.696 nan 8.210 nan 0.000 0.467 125 A N 6.282 129.094 122.820 -0.013 0.000 2.260 125 A HA 0.551 5.079 4.320 0.346 0.000 0.308 125 A C -0.416 177.152 177.584 -0.027 0.000 1.254 125 A CA -0.361 51.654 52.037 -0.037 0.000 0.874 125 A CB 0.399 19.352 19.000 -0.079 0.000 1.153 125 A HN 0.763 nan 8.150 nan 0.000 0.527 126 C N 3.356 122.633 119.300 -0.038 0.000 2.350 126 C HA 0.747 5.414 4.460 0.346 0.000 0.348 126 C C 0.406 175.347 174.990 -0.080 0.000 1.260 126 C CA -0.394 58.581 59.018 -0.072 0.000 1.966 126 C CB -0.728 26.935 27.740 -0.129 0.000 2.380 126 C HN 0.762 nan 8.230 nan 0.000 0.535 127 I N 0.515 121.047 120.570 -0.063 0.000 3.074 127 I HA 1.030 5.407 4.170 0.346 0.000 0.310 127 I C -0.192 175.927 176.117 0.003 0.000 1.153 127 I CA -0.522 60.761 61.300 -0.029 0.000 0.993 127 I CB 2.303 40.304 38.000 0.003 0.000 1.237 127 I HN 0.824 nan 8.210 nan 0.000 0.443 128 G N 2.143 110.963 108.800 0.034 0.000 2.368 128 G HA2 0.340 4.507 3.960 0.346 0.000 0.303 128 G HA3 0.340 4.507 3.960 0.346 0.000 0.303 128 G C -1.885 173.042 174.900 0.044 0.000 1.590 128 G CA -0.645 44.495 45.100 0.066 0.000 0.938 128 G HN 1.004 nan 8.290 nan 0.000 0.675 129 E N -0.083 120.195 120.200 0.129 0.000 2.232 129 E HA 0.715 5.273 4.350 0.346 0.000 0.265 129 E C 0.459 177.145 176.600 0.143 0.000 1.001 129 E CA -0.138 56.343 56.400 0.135 0.000 0.870 129 E CB 1.305 31.133 29.700 0.212 0.000 1.175 129 E HN 0.847 nan 8.360 nan 0.000 0.407 130 T N -0.932 113.712 114.554 0.151 0.000 2.824 130 T HA 0.198 4.755 4.350 0.346 0.000 0.277 130 T C 1.206 176.099 174.700 0.323 0.000 0.975 130 T CA -0.657 61.560 62.100 0.194 0.000 0.966 130 T CB 0.678 69.606 68.868 0.100 0.000 1.054 130 T HN 0.385 nan 8.240 nan 0.000 0.533 131 L N 0.624 122.033 121.223 0.310 0.000 2.083 131 L HA -0.000 4.547 4.340 0.346 0.000 0.209 131 L C 2.611 179.505 176.870 0.041 0.000 1.083 131 L CA 1.792 56.707 54.840 0.125 0.000 0.752 131 L CB -1.262 40.835 42.059 0.062 0.000 0.899 131 L HN 0.728 nan 8.230 nan 0.000 0.433 132 Q N -0.573 119.262 119.800 0.059 0.000 2.050 132 Q HA -0.214 4.334 4.340 0.346 0.000 0.202 132 Q C 2.269 178.292 176.000 0.038 0.000 0.980 132 Q CA 2.048 57.870 55.803 0.033 0.000 0.840 132 Q CB -0.353 28.404 28.738 0.032 0.000 0.898 132 Q HN 0.608 nan 8.270 nan 0.000 0.424 133 Q N -0.269 119.569 119.800 0.064 0.000 2.079 133 Q HA -0.173 4.374 4.340 0.346 0.000 0.200 133 Q C 2.122 178.164 176.000 0.069 0.000 0.974 133 Q CA 1.429 57.271 55.803 0.064 0.000 0.840 133 Q CB -0.162 28.623 28.738 0.078 0.000 0.898 133 Q HN 0.168 nan 8.270 nan 0.000 0.430 134 R N 1.212 121.772 120.500 0.100 0.000 2.083 134 R HA -0.167 4.381 4.340 0.346 0.000 0.237 134 R C 1.711 178.014 176.300 0.005 0.000 1.137 134 R CA 1.588 57.736 56.100 0.080 0.000 0.951 134 R CB -0.154 30.200 30.300 0.091 0.000 0.851 134 R HN 0.129 nan 8.270 nan 0.000 0.434 135 E N -0.016 120.168 120.200 -0.026 0.000 2.268 135 E HA -0.045 4.512 4.350 0.346 0.000 0.195 135 E C 1.201 177.792 176.600 -0.014 0.000 0.995 135 E CA 1.140 57.517 56.400 -0.038 0.000 0.836 135 E CB -0.010 29.661 29.700 -0.048 0.000 0.763 135 E HN 0.511 nan 8.360 nan 0.000 0.491 136 A N 0.722 123.543 122.820 0.002 0.000 2.337 136 A HA 0.084 4.611 4.320 0.346 0.000 0.227 136 A C 0.152 177.743 177.584 0.012 0.000 1.259 136 A CA -0.053 51.988 52.037 0.007 0.000 0.870 136 A CB -0.648 18.359 19.000 0.012 0.000 0.927 136 A HN 0.290 nan 8.150 nan 0.000 0.497 137 N N -0.567 118.141 118.700 0.014 0.000 2.721 137 N HA -0.210 4.737 4.740 0.346 0.000 0.249 137 N C 0.381 175.906 175.510 0.025 0.000 1.072 137 N CA 1.008 54.069 53.050 0.019 0.000 0.710 137 N CB -0.974 37.520 38.487 0.012 0.000 0.993 137 N HN 0.744 nan 8.380 nan 0.000 0.547 138 Q N -1.371 118.449 119.800 0.033 0.000 2.219 138 Q HA 0.123 4.670 4.340 0.346 0.000 0.209 138 Q C 1.111 177.136 176.000 0.043 0.000 0.854 138 Q CA 0.165 55.987 55.803 0.032 0.000 0.960 138 Q CB 0.506 29.262 28.738 0.030 0.000 1.116 138 Q HN 0.408 nan 8.270 nan 0.000 0.500 139 T N 1.093 115.685 114.554 0.063 0.000 2.635 139 T HA -0.264 4.294 4.350 0.346 0.000 0.267 139 T C 1.951 176.669 174.700 0.031 0.000 1.040 139 T CA 1.680 63.830 62.100 0.083 0.000 1.156 139 T CB -0.159 68.782 68.868 0.121 0.000 0.863 139 T HN 0.440 nan 8.240 nan 0.000 0.430 140 A N 1.526 124.351 122.820 0.009 0.000 1.877 140 A HA -0.150 4.377 4.320 0.346 0.000 0.216 140 A C 2.236 179.800 177.584 -0.033 0.000 1.186 140 A CA 2.146 54.171 52.037 -0.020 0.000 0.620 140 A CB -0.629 18.368 19.000 -0.006 0.000 0.822 140 A HN 0.526 nan 8.150 nan 0.000 0.443 141 K N -0.334 120.058 120.400 -0.013 0.000 2.032 141 K HA -0.117 4.411 4.320 0.346 0.000 0.209 141 K C 1.848 178.427 176.600 -0.034 0.000 1.048 141 K CA 1.769 58.044 56.287 -0.019 0.000 0.927 141 K CB -0.309 32.191 32.500 -0.000 0.000 0.712 141 K HN 0.229 nan 8.250 nan 0.000 0.441 142 V N 1.334 121.239 119.914 -0.015 0.000 2.261 142 V HA -0.244 4.084 4.120 0.346 0.000 0.246 142 V C 2.420 178.487 176.094 -0.045 0.000 1.047 142 V CA 1.860 64.150 62.300 -0.015 0.000 1.015 142 V CB -0.330 31.506 31.823 0.021 0.000 0.642 142 V HN 0.449 nan 8.190 nan 0.000 0.446 143 V N -1.418 118.468 119.914 -0.047 0.000 2.407 143 V HA -0.201 4.126 4.120 0.346 0.000 0.248 143 V C 2.169 178.152 176.094 -0.185 0.000 1.055 143 V CA 1.919 64.168 62.300 -0.084 0.000 1.049 143 V CB -0.893 30.870 31.823 -0.100 0.000 0.662 143 V HN 0.462 nan 8.190 nan 0.000 0.455 144 L N 0.609 121.698 121.223 -0.223 0.000 2.156 144 L HA -0.047 4.501 4.340 0.346 0.000 0.208 144 L C 2.802 179.460 176.870 -0.353 0.000 1.095 144 L CA 1.487 56.081 54.840 -0.410 0.000 0.770 144 L CB -0.624 41.215 42.059 -0.367 0.000 0.914 144 L HN 0.342 nan 8.230 nan 0.000 0.439 145 S N -0.479 115.110 115.700 -0.184 0.000 2.368 145 S HA -0.187 4.491 4.470 0.346 0.000 0.224 145 S C 1.925 176.451 174.600 -0.124 0.000 1.029 145 S CA 1.050 59.175 58.200 -0.125 0.000 0.988 145 S CB -0.154 63.009 63.200 -0.063 0.000 0.838 145 S HN 0.447 nan 8.310 nan 0.000 0.462 146 Q N 0.504 120.233 119.800 -0.119 0.000 2.084 146 Q HA -0.093 4.454 4.340 0.346 0.000 0.202 146 Q C 2.223 178.149 176.000 -0.122 0.000 0.978 146 Q CA 1.651 57.396 55.803 -0.097 0.000 0.844 146 Q CB -0.438 28.255 28.738 -0.075 0.000 0.898 146 Q HN 0.470 nan 8.270 nan 0.000 0.426 147 T N 0.420 114.851 114.554 -0.206 0.000 2.812 147 T HA -0.119 4.438 4.350 0.346 0.000 0.264 147 T C 2.088 176.647 174.700 -0.236 0.000 1.042 147 T CA 1.413 63.377 62.100 -0.227 0.000 1.140 147 T CB -0.192 68.445 68.868 -0.385 0.000 0.870 147 T HN 0.417 nan 8.240 nan 0.000 0.445 148 S N 1.640 117.120 115.700 -0.367 0.000 2.453 148 S HA 0.164 4.841 4.470 0.346 0.000 0.231 148 S C 2.360 176.981 174.600 0.036 0.000 1.005 148 S CA 0.686 58.813 58.200 -0.122 0.000 0.949 148 S CB -0.412 62.768 63.200 -0.033 0.000 0.774 148 S HN 0.450 nan 8.310 nan 0.000 0.510 149 A N 1.887 124.695 122.820 -0.020 0.000 1.930 149 A HA 0.149 4.677 4.320 0.346 0.000 0.217 149 A C 2.150 179.743 177.584 0.016 0.000 1.175 149 A CA 1.270 53.310 52.037 0.005 0.000 0.627 149 A CB -0.706 18.283 19.000 -0.019 0.000 0.815 149 A HN 0.585 nan 8.150 nan 0.000 0.443 150 I N -0.436 120.135 120.570 0.002 0.000 2.286 150 I HA -0.212 4.165 4.170 0.346 0.000 0.245 150 I C 2.946 179.095 176.117 0.053 0.000 1.104 150 I CA 0.917 62.209 61.300 -0.014 0.000 1.397 150 I CB -0.279 37.682 38.000 -0.064 0.000 1.072 150 I HN 0.334 nan 8.210 nan 0.000 0.417 151 A N 0.798 123.747 122.820 0.216 0.000 1.940 151 A HA -0.202 4.325 4.320 0.346 0.000 0.219 151 A C 2.498 180.255 177.584 0.289 0.000 1.176 151 A CA 1.828 54.135 52.037 0.449 0.000 0.631 151 A CB -0.822 18.614 19.000 0.726 0.000 0.814 151 A HN 0.441 nan 8.150 nan 0.000 0.446 152 A N -0.862 122.074 122.820 0.194 0.000 2.076 152 A HA -0.115 4.412 4.320 0.346 0.000 0.220 152 A C 1.901 179.539 177.584 0.089 0.000 1.160 152 A CA 1.634 53.752 52.037 0.135 0.000 0.653 152 A CB -0.193 18.866 19.000 0.098 0.000 0.801 152 A HN 0.350 nan 8.150 nan 0.000 0.455 153 K N -0.902 119.534 120.400 0.061 0.000 2.374 153 K HA 0.353 4.880 4.320 0.346 0.000 0.196 153 K C -0.070 176.537 176.600 0.013 0.000 1.023 153 K CA 0.084 56.385 56.287 0.023 0.000 1.103 153 K CB 0.157 32.651 32.500 -0.010 0.000 0.848 153 K HN 0.433 nan 8.250 nan 0.000 0.528 154 L N 0.068 121.317 121.223 0.043 0.000 2.334 154 L HA 0.333 4.880 4.340 0.346 0.000 0.270 154 L C 0.527 177.465 176.870 0.113 0.000 1.018 154 L CA -0.615 54.236 54.840 0.019 0.000 0.811 154 L CB 1.777 43.774 42.059 -0.104 0.000 1.271 154 L HN -0.209 nan 8.230 nan 0.000 0.443 155 T N -0.576 114.031 114.554 0.089 0.000 2.927 155 T HA 0.141 4.698 4.350 0.346 0.000 0.281 155 T C 0.880 175.712 174.700 0.220 0.000 0.998 155 T CA -0.413 61.759 62.100 0.120 0.000 1.019 155 T CB 1.469 70.376 68.868 0.065 0.000 1.061 155 T HN 0.674 nan 8.240 nan 0.000 0.518 156 K N 0.985 121.502 120.400 0.195 0.000 2.063 156 K HA -0.143 4.384 4.320 0.346 0.000 0.208 156 K C 1.226 177.971 176.600 0.241 0.000 1.048 156 K CA 2.032 58.459 56.287 0.232 0.000 0.928 156 K CB -0.115 32.439 32.500 0.090 0.000 0.713 156 K HN 0.526 nan 8.250 nan 0.000 0.442 157 D N 0.237 120.720 120.400 0.139 0.000 2.218 157 D HA -0.122 4.725 4.640 0.346 0.000 0.204 157 D C 1.585 177.942 176.300 0.095 0.000 0.976 157 D CA 1.172 55.232 54.000 0.100 0.000 0.853 157 D CB -0.127 40.706 40.800 0.054 0.000 0.939 157 D HN 0.373 nan 8.370 nan 0.000 0.481 158 A N -0.361 122.503 122.820 0.074 0.000 2.121 158 A HA -0.110 4.417 4.320 0.346 0.000 0.218 158 A C 1.738 179.274 177.584 -0.081 0.000 1.154 158 A CA 0.447 52.464 52.037 -0.032 0.000 0.679 158 A CB -0.973 17.963 19.000 -0.107 0.000 0.795 158 A HN 0.267 nan 8.150 nan 0.000 0.458 159 W N 0.725 122.025 121.300 -0.000 0.000 2.421 159 W HA -0.082 4.788 4.660 0.351 0.000 0.270 159 W C 1.829 178.344 176.519 -0.007 0.000 1.233 159 W CA 0.939 58.286 57.345 0.004 0.000 1.226 159 W CB -0.216 29.254 29.460 0.017 0.000 1.121 159 W HN 0.348 nan 8.180 nan 0.000 0.579 160 N N 0.019 118.813 118.700 0.157 0.000 2.364 160 N HA -0.148 4.799 4.740 0.346 0.000 0.183 160 N C 1.135 176.647 175.510 0.004 0.000 1.022 160 N CA 1.200 54.298 53.050 0.080 0.000 0.883 160 N CB -0.285 38.232 38.487 0.051 0.000 0.965 160 N HN 0.444 nan 8.380 nan 0.000 0.438 161 Q N -0.111 119.656 119.800 -0.056 0.000 2.319 161 Q HA 0.193 4.740 4.340 0.346 0.000 0.202 161 Q C -0.359 175.531 176.000 -0.184 0.000 0.896 161 Q CA -0.047 55.672 55.803 -0.140 0.000 0.942 161 Q CB 1.138 29.792 28.738 -0.139 0.000 1.083 161 Q HN -0.006 nan 8.270 nan 0.000 0.510 162 V N 1.041 120.873 119.914 -0.138 0.000 2.472 162 V HA 0.316 4.644 4.120 0.346 0.000 0.290 162 V C -0.213 175.866 176.094 -0.025 0.000 1.037 162 V CA -0.639 61.568 62.300 -0.155 0.000 0.908 162 V CB 1.865 33.483 31.823 -0.342 0.000 0.985 162 V HN -0.150 nan 8.190 nan 0.000 0.454 163 V N 6.009 125.913 119.914 -0.017 0.000 2.487 163 V HA 0.481 4.808 4.120 0.346 0.000 0.298 163 V C -0.247 175.880 176.094 0.055 0.000 1.028 163 V CA -0.530 61.807 62.300 0.063 0.000 0.860 163 V CB 1.821 33.714 31.823 0.117 0.000 0.991 163 V HN 0.621 nan 8.190 nan 0.000 0.427 164 L N 3.786 125.054 121.223 0.074 0.000 2.325 164 L HA 0.840 5.387 4.340 0.346 0.000 0.279 164 L C 0.281 177.168 176.870 0.029 0.000 1.054 164 L CA -0.476 54.391 54.840 0.045 0.000 0.804 164 L CB 1.706 43.800 42.059 0.057 0.000 1.200 164 L HN 0.744 nan 8.230 nan 0.000 0.436 165 A N 2.764 125.595 122.820 0.017 0.000 2.340 165 A HA 0.403 4.930 4.320 0.346 0.000 0.297 165 A C -1.365 176.221 177.584 0.003 0.000 1.195 165 A CA -0.388 51.657 52.037 0.013 0.000 0.769 165 A CB 0.559 19.562 19.000 0.005 0.000 1.163 165 A HN 0.553 nan 8.150 nan 0.000 0.472 166 Y N 2.185 122.421 120.300 -0.107 0.000 2.365 166 Y HA 0.492 5.249 4.550 0.346 0.000 0.340 166 Y C -0.168 175.646 175.900 -0.143 0.000 1.016 166 Y CA -0.439 57.604 58.100 -0.094 0.000 1.196 166 Y CB 0.763 39.196 38.460 -0.045 0.000 1.167 166 Y HN 0.654 nan 8.280 nan 0.000 0.509 167 E N 8.984 128.751 120.200 -0.720 0.000 2.373 167 E HA 0.237 4.795 4.350 0.346 0.000 0.251 167 E C -2.780 173.292 176.600 -0.880 0.000 0.923 167 E CA -2.292 53.600 56.400 -0.848 0.000 0.798 167 E CB 1.307 30.665 29.700 -0.570 0.000 1.303 167 E HN 0.472 nan 8.360 nan 0.000 0.412 168 P HA -0.060 nan 4.420 nan 0.000 0.264 168 P C 1.086 177.887 177.300 -0.832 0.000 1.193 168 P CA 0.002 62.531 63.100 -0.953 0.000 0.763 168 P CB 1.009 31.863 31.700 -1.410 0.000 0.810 169 V N 3.656 123.273 119.914 -0.495 0.000 2.490 169 V HA -0.187 4.141 4.120 0.346 0.000 0.250 169 V C 2.070 178.046 176.094 -0.196 0.000 1.061 169 V CA 1.762 63.893 62.300 -0.282 0.000 1.064 169 V CB -1.337 30.414 31.823 -0.120 0.000 0.670 169 V HN 0.718 nan 8.190 nan 0.000 0.461 170 W N 0.397 121.677 121.300 -0.033 0.000 2.699 170 W HA 0.200 5.069 4.660 0.349 0.000 0.249 170 W C 1.786 178.307 176.519 0.004 0.000 1.280 170 W CA 0.743 58.085 57.345 -0.006 0.000 1.345 170 W CB -0.691 28.776 29.460 0.012 0.000 1.128 170 W HN 0.308 nan 8.180 nan 0.000 0.642 171 A N 0.906 123.495 122.820 -0.387 0.000 2.308 171 A HA 0.256 4.783 4.320 0.346 0.000 0.217 171 A C 0.796 178.292 177.584 -0.147 0.000 1.216 171 A CA -0.215 51.686 52.037 -0.226 0.000 0.864 171 A CB -0.483 18.237 19.000 -0.467 0.000 0.902 171 A HN 0.179 nan 8.150 nan 0.000 0.499 172 I N 0.732 121.203 120.570 -0.165 0.000 2.363 172 I HA 0.317 4.695 4.170 0.346 0.000 0.292 172 I C 1.484 177.592 176.117 -0.016 0.000 1.075 172 I CA 0.692 61.929 61.300 -0.104 0.000 1.333 172 I CB 0.412 38.340 38.000 -0.120 0.000 1.415 172 I HN 0.401 nan 8.210 nan 0.000 0.502 173 G N 4.212 113.016 108.800 0.007 0.000 2.166 173 G HA2 -0.355 3.812 3.960 0.346 0.000 0.260 173 G HA3 -0.355 3.812 3.960 0.346 0.000 0.260 173 G C 0.834 175.760 174.900 0.044 0.000 0.986 173 G CA 0.902 46.021 45.100 0.032 0.000 0.683 173 G HN 0.711 nan 8.290 nan 0.000 0.527 174 T N -3.248 111.338 114.554 0.053 0.000 3.037 174 T HA 0.437 4.994 4.350 0.346 0.000 0.251 174 T C 2.415 177.161 174.700 0.075 0.000 1.079 174 T CA 1.527 63.671 62.100 0.073 0.000 1.067 174 T CB 0.436 69.369 68.868 0.108 0.000 0.948 174 T HN 2.094 nan 8.240 nan 0.000 0.496 175 G N 1.701 110.545 108.800 0.072 0.000 2.179 175 G HA2 -0.259 3.908 3.960 0.346 0.000 0.260 175 G HA3 -0.259 3.908 3.960 0.346 0.000 0.260 175 G C 0.087 175.047 174.900 0.100 0.000 0.977 175 G CA 0.140 45.284 45.100 0.073 0.000 0.641 175 G HN 0.600 nan 8.290 nan 0.000 0.533 176 K N 0.993 121.478 120.400 0.142 0.000 2.291 176 K HA 0.535 5.063 4.320 0.346 0.000 0.242 176 K C 0.456 177.219 176.600 0.272 0.000 1.098 176 K CA -0.460 55.950 56.287 0.206 0.000 1.036 176 K CB 1.883 34.535 32.500 0.253 0.000 1.655 176 K HN 0.184 nan 8.250 nan 0.000 0.432 177 V N 2.166 122.201 119.914 0.202 0.000 2.963 177 V HA 0.208 4.535 4.120 0.346 0.000 0.306 177 V C 0.207 176.463 176.094 0.271 0.000 1.077 177 V CA -0.159 62.267 62.300 0.210 0.000 1.124 177 V CB 0.811 32.718 31.823 0.139 0.000 0.987 177 V HN 0.780 nan 8.190 nan 0.000 0.487 178 A N 4.647 127.610 122.820 0.238 0.000 2.386 178 A HA 0.555 5.082 4.320 0.346 0.000 0.248 178 A C 0.609 178.226 177.584 0.054 0.000 1.082 178 A CA 0.279 52.478 52.037 0.269 0.000 0.789 178 A CB 0.093 19.202 19.000 0.182 0.000 1.025 178 A HN 1.318 nan 8.150 nan 0.000 0.490 179 T N -0.101 114.507 114.554 0.091 0.000 2.860 179 T HA 0.329 4.886 4.350 0.346 0.000 0.299 179 T C -1.886 172.783 174.700 -0.051 0.000 1.045 179 T CA -0.967 61.142 62.100 0.014 0.000 1.071 179 T CB 0.459 69.346 68.868 0.032 0.000 0.985 179 T HN 0.345 nan 8.240 nan 0.000 0.537 180 P HA -0.089 nan 4.420 nan 0.000 0.216 180 P C 1.310 178.571 177.300 -0.064 0.000 1.153 180 P CA 1.101 64.150 63.100 -0.085 0.000 0.858 180 P CB 0.044 31.715 31.700 -0.049 0.000 0.789 181 E N -0.550 119.634 120.200 -0.026 0.000 2.077 181 E HA -0.190 4.368 4.350 0.346 0.000 0.193 181 E C 2.187 178.796 176.600 0.016 0.000 0.989 181 E CA 1.194 57.589 56.400 -0.009 0.000 0.800 181 E CB -0.802 28.900 29.700 0.002 0.000 0.746 181 E HN 0.371 nan 8.360 nan 0.000 0.452 182 Q N -0.096 119.734 119.800 0.049 0.000 2.050 182 Q HA -0.134 4.414 4.340 0.346 0.000 0.202 182 Q C 2.243 178.324 176.000 0.136 0.000 0.980 182 Q CA 1.514 57.388 55.803 0.119 0.000 0.840 182 Q CB -0.252 28.616 28.738 0.217 0.000 0.898 182 Q HN 0.325 nan 8.270 nan 0.000 0.424 183 A N 0.771 123.634 122.820 0.072 0.000 1.877 183 A HA -0.274 4.253 4.320 0.346 0.000 0.216 183 A C 2.043 179.612 177.584 -0.024 0.000 1.186 183 A CA 1.738 53.822 52.037 0.078 0.000 0.620 183 A CB -0.629 18.231 19.000 -0.234 0.000 0.822 183 A HN 0.309 nan 8.150 nan 0.000 0.443 184 Q N 0.889 120.632 119.800 -0.095 0.000 2.135 184 Q HA -0.233 4.314 4.340 0.346 0.000 0.204 184 Q C 1.859 177.860 176.000 0.002 0.000 0.981 184 Q CA 2.500 58.254 55.803 -0.082 0.000 0.856 184 Q CB -0.509 28.184 28.738 -0.075 0.000 0.902 184 Q HN 0.846 nan 8.270 nan 0.000 0.425 185 E N -1.133 119.076 120.200 0.015 0.000 2.077 185 E HA -0.148 4.410 4.350 0.346 0.000 0.193 185 E C 1.830 178.436 176.600 0.010 0.000 0.989 185 E CA 1.568 57.980 56.400 0.019 0.000 0.800 185 E CB -0.419 29.294 29.700 0.023 0.000 0.746 185 E HN 0.229 nan 8.360 nan 0.000 0.452 186 V N 1.722 121.631 119.914 -0.008 0.000 2.358 186 V HA -0.232 4.095 4.120 0.346 0.000 0.246 186 V C 2.358 178.418 176.094 -0.057 0.000 1.047 186 V CA 2.096 64.313 62.300 -0.138 0.000 1.035 186 V CB -0.902 30.613 31.823 -0.513 0.000 0.658 186 V HN 0.416 nan 8.190 nan 0.000 0.452 187 H N -0.896 118.107 119.070 -0.112 0.000 2.387 187 H HA -0.168 4.596 4.556 0.346 0.000 0.299 187 H C 2.260 177.571 175.328 -0.028 0.000 1.090 187 H CA 1.724 57.746 56.048 -0.044 0.000 1.332 187 H CB 0.093 29.864 29.762 0.015 0.000 1.386 187 H HN 0.299 nan 8.280 nan 0.000 0.516 188 L N 1.161 122.445 121.223 0.101 0.000 2.046 188 L HA -0.133 4.414 4.340 0.346 0.000 0.208 188 L C 2.374 179.265 176.870 0.036 0.000 1.077 188 L CA 1.170 56.041 54.840 0.051 0.000 0.747 188 L CB -0.757 41.319 42.059 0.029 0.000 0.896 188 L HN 0.158 nan 8.230 nan 0.000 0.432 189 L N -1.021 120.214 121.223 0.021 0.000 2.046 189 L HA -0.196 4.352 4.340 0.346 0.000 0.208 189 L C 2.316 179.214 176.870 0.047 0.000 1.077 189 L CA 1.796 56.650 54.840 0.024 0.000 0.747 189 L CB -0.474 41.578 42.059 -0.011 0.000 0.896 189 L HN 0.296 nan 8.230 nan 0.000 0.432 190 L N -0.718 120.506 121.223 0.002 0.000 2.017 190 L HA -0.219 4.328 4.340 0.346 0.000 0.208 190 L C 2.841 179.768 176.870 0.095 0.000 1.073 190 L CA 1.669 56.522 54.840 0.022 0.000 0.745 190 L CB -0.578 41.443 42.059 -0.063 0.000 0.894 190 L HN 0.281 nan 8.230 nan 0.000 0.432 191 R N 0.093 120.626 120.500 0.055 0.000 2.091 191 R HA -0.174 4.374 4.340 0.346 0.000 0.238 191 R C 2.444 178.766 176.300 0.037 0.000 1.136 191 R CA 1.325 57.451 56.100 0.044 0.000 0.959 191 R CB -0.009 30.310 30.300 0.032 0.000 0.856 191 R HN 0.160 nan 8.270 nan 0.000 0.437 192 K N -0.427 120.001 120.400 0.047 0.000 2.057 192 K HA -0.217 4.310 4.320 0.346 0.000 0.207 192 K C 1.761 178.380 176.600 0.032 0.000 1.049 192 K CA 1.562 57.864 56.287 0.025 0.000 0.931 192 K CB -0.414 32.107 32.500 0.034 0.000 0.714 192 K HN 0.333 nan 8.250 nan 0.000 0.440 193 W N 1.307 122.563 121.300 -0.073 0.000 2.338 193 W HA -0.233 4.635 4.660 0.347 0.000 0.304 193 W C 1.796 178.238 176.519 -0.128 0.000 1.212 193 W CA 1.243 58.540 57.345 -0.080 0.000 1.264 193 W CB -0.244 29.179 29.460 -0.062 0.000 1.142 193 W HN -0.232 nan 8.180 nan 0.000 0.512 194 V N -0.131 119.865 119.914 0.138 0.000 2.358 194 V HA -0.310 4.017 4.120 0.346 0.000 0.246 194 V C 2.450 178.350 176.094 -0.322 0.000 1.047 194 V CA 2.124 64.327 62.300 -0.162 0.000 1.035 194 V CB -1.264 30.471 31.823 -0.147 0.000 0.658 194 V HN 0.302 nan 8.190 nan 0.000 0.452 195 S N -0.557 115.024 115.700 -0.199 0.000 2.370 195 S HA -0.243 4.435 4.470 0.346 0.000 0.226 195 S C 1.962 176.419 174.600 -0.237 0.000 1.033 195 S CA 2.046 60.134 58.200 -0.186 0.000 1.011 195 S CB -0.176 62.957 63.200 -0.111 0.000 0.852 195 S HN 0.741 nan 8.310 nan 0.000 0.457 196 E N 0.305 120.333 120.200 -0.286 0.000 2.112 196 E HA 0.021 4.579 4.350 0.346 0.000 0.190 196 E C 1.849 178.197 176.600 -0.420 0.000 0.979 196 E CA 0.749 56.964 56.400 -0.309 0.000 0.814 196 E CB -0.067 29.463 29.700 -0.283 0.000 0.762 196 E HN 0.534 nan 8.360 nan 0.000 0.460 197 N N 0.096 118.389 118.700 -0.679 0.000 2.409 197 N HA 0.005 4.952 4.740 0.346 0.000 0.174 197 N C 1.447 176.639 175.510 -0.529 0.000 1.037 197 N CA 0.677 53.286 53.050 -0.735 0.000 0.898 197 N CB 0.654 38.289 38.487 -1.421 0.000 1.010 197 N HN 0.127 nan 8.380 nan 0.000 0.445 198 I N -0.733 119.523 120.570 -0.523 0.000 3.366 198 I HA 0.277 4.654 4.170 0.346 0.000 0.267 198 I C 1.072 177.003 176.117 -0.311 0.000 1.149 198 I CA 0.597 61.632 61.300 -0.441 0.000 1.436 198 I CB -0.393 37.174 38.000 -0.723 0.000 1.379 198 I HN -0.078 nan 8.210 nan 0.000 0.460 199 G N 0.514 109.138 108.800 -0.294 0.000 2.386 199 G HA2 0.206 4.373 3.960 0.346 0.000 0.302 199 G HA3 0.206 4.373 3.960 0.346 0.000 0.302 199 G C 0.353 175.153 174.900 -0.166 0.000 1.629 199 G CA 0.176 45.161 45.100 -0.191 0.000 0.917 199 G HN 0.105 nan 8.290 nan 0.000 0.676 200 T N -1.888 112.594 114.554 -0.120 0.000 2.951 200 T HA -0.050 4.507 4.350 0.346 0.000 0.268 200 T C 1.788 176.447 174.700 -0.070 0.000 1.073 200 T CA 2.208 64.253 62.100 -0.092 0.000 1.134 200 T CB -0.197 68.628 68.868 -0.071 0.000 0.884 200 T HN 0.632 nan 8.240 nan 0.000 0.479 201 D N 1.585 121.947 120.400 -0.063 0.000 2.144 201 D HA -0.077 4.771 4.640 0.346 0.000 0.200 201 D C 2.116 178.395 176.300 -0.035 0.000 0.978 201 D CA 0.691 54.667 54.000 -0.039 0.000 0.833 201 D CB -0.763 40.019 40.800 -0.029 0.000 0.961 201 D HN 0.422 nan 8.370 nan 0.000 0.470 202 V N 1.714 121.589 119.914 -0.065 0.000 2.307 202 V HA -0.179 4.148 4.120 0.346 0.000 0.245 202 V C 2.965 179.023 176.094 -0.060 0.000 1.045 202 V CA 1.859 64.120 62.300 -0.064 0.000 1.024 202 V CB -0.964 30.759 31.823 -0.167 0.000 0.651 202 V HN 0.370 nan 8.190 nan 0.000 0.449 203 A N 0.050 122.811 122.820 -0.098 0.000 1.940 203 A HA -0.134 4.394 4.320 0.346 0.000 0.219 203 A C 2.390 179.962 177.584 -0.020 0.000 1.176 203 A CA 2.081 54.078 52.037 -0.067 0.000 0.631 203 A CB -0.739 18.211 19.000 -0.084 0.000 0.814 203 A HN 0.585 nan 8.150 nan 0.000 0.446 204 A N -0.653 122.157 122.820 -0.018 0.000 2.015 204 A HA -0.096 4.431 4.320 0.346 0.000 0.219 204 A C 2.031 179.626 177.584 0.018 0.000 1.163 204 A CA 1.637 53.673 52.037 -0.001 0.000 0.646 204 A CB -0.245 18.751 19.000 -0.006 0.000 0.806 204 A HN 0.521 nan 8.150 nan 0.000 0.448 205 K N -1.322 119.095 120.400 0.028 0.000 2.353 205 K HA 0.210 4.738 4.320 0.346 0.000 0.195 205 K C -0.169 176.474 176.600 0.072 0.000 1.031 205 K CA -0.385 55.931 56.287 0.048 0.000 1.079 205 K CB 0.054 32.584 32.500 0.051 0.000 0.857 205 K HN 0.386 nan 8.250 nan 0.000 0.535 206 L N 2.133 123.402 121.223 0.077 0.000 2.410 206 L HA 0.096 4.643 4.340 0.346 0.000 0.273 206 L C -0.375 176.555 176.870 0.101 0.000 1.152 206 L CA 0.102 55.010 54.840 0.114 0.000 0.855 206 L CB 0.403 42.538 42.059 0.127 0.000 1.129 206 L HN -0.146 nan 8.230 nan 0.000 0.463 207 R N 5.398 125.966 120.500 0.113 0.000 2.254 207 R HA 0.566 5.113 4.340 0.346 0.000 0.318 207 R C -0.907 175.452 176.300 0.098 0.000 1.031 207 R CA 0.067 56.230 56.100 0.106 0.000 0.905 207 R CB 0.604 30.975 30.300 0.119 0.000 1.050 207 R HN 0.628 nan 8.270 nan 0.000 0.456 208 I N 5.441 126.063 120.570 0.087 0.000 2.411 208 I HA 0.286 4.663 4.170 0.346 0.000 0.284 208 I C -0.480 175.704 176.117 0.113 0.000 1.012 208 I CA -0.564 60.750 61.300 0.023 0.000 1.119 208 I CB 1.060 38.997 38.000 -0.105 0.000 1.261 208 I HN 0.295 nan 8.210 nan 0.000 0.448 209 L N 5.428 126.719 121.223 0.113 0.000 2.375 209 L HA 0.469 5.016 4.340 0.346 0.000 0.268 209 L C -0.755 176.326 176.870 0.351 0.000 1.058 209 L CA -0.954 54.004 54.840 0.196 0.000 0.803 209 L CB 1.199 43.326 42.059 0.113 0.000 1.212 209 L HN 0.447 nan 8.230 nan 0.000 0.451 210 Y N 0.172 120.660 120.300 0.314 0.000 2.387 210 Y HA 0.718 5.478 4.550 0.349 0.000 0.336 210 Y C -0.052 176.011 175.900 0.272 0.000 1.067 210 Y CA -0.609 57.711 58.100 0.367 0.000 1.114 210 Y CB 1.925 40.594 38.460 0.348 0.000 1.208 210 Y HN 0.529 nan 8.280 nan 0.000 0.458 211 G N 1.420 109.603 108.800 -1.028 0.000 2.659 211 G HA2 0.559 4.726 3.960 0.346 0.000 0.296 211 G HA3 0.559 4.726 3.960 0.346 0.000 0.296 211 G C -0.799 173.472 174.900 -1.048 0.000 1.369 211 G CA -0.704 43.949 45.100 -0.745 0.000 0.937 211 G HN 1.446 nan 8.290 nan 0.000 0.485 212 G N -0.436 108.066 108.800 -0.495 0.000 2.594 212 G HA2 0.413 4.580 3.960 0.346 0.000 0.422 212 G HA3 0.413 4.580 3.960 0.346 0.000 0.422 212 G C 0.337 175.220 174.900 -0.028 0.000 1.190 212 G CA 0.245 45.166 45.100 -0.297 0.000 1.234 212 G HN 1.870 nan 8.290 nan 0.000 0.584 213 S N -1.900 113.803 115.700 0.004 0.000 3.586 213 S HA -0.220 4.458 4.470 0.346 0.000 0.309 213 S C 0.992 175.641 174.600 0.081 0.000 1.195 213 S CA 0.737 58.971 58.200 0.056 0.000 0.895 213 S CB -1.446 61.801 63.200 0.078 0.000 0.983 213 S HN 1.792 nan 8.310 nan 0.000 0.563 214 V N 3.245 123.205 119.914 0.076 0.000 2.655 214 V HA 0.295 4.623 4.120 0.346 0.000 0.300 214 V C 0.805 176.882 176.094 -0.028 0.000 1.044 214 V CA 0.401 62.707 62.300 0.010 0.000 1.095 214 V CB 0.707 32.491 31.823 -0.066 0.000 0.952 214 V HN 0.737 nan 8.190 nan 0.000 0.485 215 N N 3.285 121.944 118.700 -0.068 0.000 2.831 215 N HA 0.582 5.529 4.740 0.346 0.000 0.276 215 N C 0.598 176.056 175.510 -0.086 0.000 1.416 215 N CA -0.325 52.701 53.050 -0.040 0.000 0.799 215 N CB 2.138 40.623 38.487 -0.005 0.000 1.554 215 N HN 0.434 nan 8.380 nan 0.000 0.541 216 A N -0.367 122.423 122.820 -0.051 0.000 2.067 216 A HA 0.124 4.651 4.320 0.346 0.000 0.219 216 A C 2.001 179.548 177.584 -0.061 0.000 1.158 216 A CA 1.625 53.621 52.037 -0.067 0.000 0.661 216 A CB -0.904 18.074 19.000 -0.038 0.000 0.801 216 A HN 0.750 nan 8.150 nan 0.000 0.452 217 A N 1.024 123.819 122.820 -0.042 0.000 1.984 217 A HA -0.039 4.489 4.320 0.346 0.000 0.214 217 A C 1.651 179.214 177.584 -0.035 0.000 1.173 217 A CA 1.378 53.397 52.037 -0.029 0.000 0.673 217 A CB -0.411 18.580 19.000 -0.014 0.000 0.830 217 A HN 0.689 nan 8.150 nan 0.000 0.453 218 N N -0.017 118.653 118.700 -0.050 0.000 2.353 218 N HA 0.247 5.194 4.740 0.346 0.000 0.185 218 N C 1.284 176.747 175.510 -0.077 0.000 1.098 218 N CA 1.020 54.043 53.050 -0.045 0.000 0.872 218 N CB -0.340 38.130 38.487 -0.028 0.000 0.970 218 N HN 0.242 nan 8.380 nan 0.000 0.467 219 A N 0.955 123.674 122.820 -0.167 0.000 1.908 219 A HA 0.074 4.601 4.320 0.346 0.000 0.218 219 A C 2.414 180.029 177.584 0.052 0.000 1.181 219 A CA 1.915 53.779 52.037 -0.289 0.000 0.627 219 A CB -1.210 17.528 19.000 -0.437 0.000 0.818 219 A HN 0.440 nan 8.150 nan 0.000 0.445 220 A N -0.953 121.896 122.820 0.049 0.000 1.933 220 A HA -0.069 4.458 4.320 0.346 0.000 0.218 220 A C 2.269 179.938 177.584 0.143 0.000 1.175 220 A CA 2.244 54.353 52.037 0.121 0.000 0.628 220 A CB -1.184 17.849 19.000 0.055 0.000 0.814 220 A HN 0.468 nan 8.150 nan 0.000 0.444 221 T N 0.278 114.883 114.554 0.084 0.000 2.821 221 T HA -0.016 4.541 4.350 0.346 0.000 0.267 221 T C 1.782 176.526 174.700 0.074 0.000 1.046 221 T CA 1.269 63.405 62.100 0.060 0.000 1.139 221 T CB -0.293 68.589 68.868 0.024 0.000 0.871 221 T HN 0.349 nan 8.240 nan 0.000 0.454 222 L N -0.525 120.773 121.223 0.125 0.000 2.056 222 L HA -0.020 4.527 4.340 0.346 0.000 0.207 222 L C 2.373 179.352 176.870 0.182 0.000 1.078 222 L CA 1.305 56.231 54.840 0.143 0.000 0.749 222 L CB -0.503 41.727 42.059 0.284 0.000 0.901 222 L HN 0.203 nan 8.230 nan 0.000 0.433 223 Y N 0.603 121.044 120.300 0.236 0.000 2.403 223 Y HA -0.212 4.545 4.550 0.345 0.000 0.291 223 Y C 2.363 178.287 175.900 0.041 0.000 1.143 223 Y CA 0.816 58.991 58.100 0.125 0.000 1.257 223 Y CB -0.158 38.414 38.460 0.187 0.000 0.984 223 Y HN 0.136 nan 8.280 nan 0.000 0.550 224 A N -0.112 122.734 122.820 0.043 0.000 2.121 224 A HA -0.065 4.462 4.320 0.346 0.000 0.218 224 A C 1.215 178.730 177.584 -0.114 0.000 1.154 224 A CA 0.539 52.556 52.037 -0.033 0.000 0.679 224 A CB -0.358 18.653 19.000 0.019 0.000 0.795 224 A HN 0.066 nan 8.150 nan 0.000 0.458 225 K N 0.110 120.428 120.400 -0.136 0.000 2.295 225 K HA 0.182 4.709 4.320 0.346 0.000 0.270 225 K C -1.859 174.633 176.600 -0.181 0.000 1.011 225 K CA -2.077 54.128 56.287 -0.136 0.000 0.953 225 K CB 0.443 32.863 32.500 -0.134 0.000 0.956 225 K HN 0.054 nan 8.250 nan 0.000 0.477 226 P HA -0.097 nan 4.420 nan 0.000 0.220 226 P C 0.017 177.257 177.300 -0.099 0.000 1.148 226 P CA 1.280 64.312 63.100 -0.113 0.000 0.803 226 P CB 0.389 32.050 31.700 -0.066 0.000 0.782 227 D N -0.776 119.581 120.400 -0.071 0.000 2.402 227 D HA 0.196 5.043 4.640 0.346 0.000 0.216 227 D C 0.488 176.835 176.300 0.078 0.000 1.128 227 D CA -0.008 54.000 54.000 0.012 0.000 0.833 227 D CB 0.740 41.582 40.800 0.070 0.000 0.971 227 D HN 0.248 nan 8.370 nan 0.000 0.503 228 I N 1.204 121.719 120.570 -0.091 0.000 2.315 228 I HA 0.141 4.519 4.170 0.346 0.000 0.291 228 I C 0.460 176.496 176.117 -0.133 0.000 1.006 228 I CA -0.211 61.034 61.300 -0.093 0.000 1.265 228 I CB 1.036 38.882 38.000 -0.257 0.000 1.387 228 I HN -0.241 nan 8.210 nan 0.000 0.475 229 N N 4.342 123.062 118.700 0.034 0.000 2.214 229 N HA 0.389 5.337 4.740 0.346 0.000 0.214 229 N C 0.305 175.877 175.510 0.104 0.000 1.132 229 N CA -0.277 52.824 53.050 0.084 0.000 0.856 229 N CB 1.025 39.571 38.487 0.098 0.000 1.020 229 N HN 0.858 nan 8.380 nan 0.000 0.509 230 G N 0.152 108.868 108.800 -0.141 0.000 2.325 230 G HA2 0.103 4.270 3.960 0.346 0.000 0.285 230 G HA3 0.103 4.270 3.960 0.346 0.000 0.285 230 G C -1.884 172.566 174.900 -0.749 0.000 1.303 230 G CA -1.072 43.727 45.100 -0.501 0.000 0.970 230 G HN 0.052 nan 8.290 nan 0.000 0.490 231 F N -0.954 119.102 119.950 0.177 0.000 2.599 231 F HA 0.730 5.463 4.527 0.344 0.000 0.311 231 F C -0.299 175.568 175.800 0.113 0.000 1.076 231 F CA -0.956 57.143 58.000 0.164 0.000 0.937 231 F CB 2.289 41.387 39.000 0.163 0.000 1.282 231 F HN 0.490 nan 8.300 nan 0.000 0.460 232 L N 3.317 124.693 121.223 0.255 0.000 2.280 232 L HA 0.768 5.315 4.340 0.346 0.000 0.287 232 L C -1.170 175.785 176.870 0.141 0.000 1.023 232 L CA -0.641 54.288 54.840 0.150 0.000 0.819 232 L CB 1.202 43.300 42.059 0.065 0.000 1.212 232 L HN 0.397 nan 8.230 nan 0.000 0.420 233 V N 5.673 125.683 119.914 0.160 0.000 2.495 233 V HA 0.709 5.036 4.120 0.346 0.000 0.298 233 V C 0.645 176.796 176.094 0.094 0.000 1.031 233 V CA 0.042 62.430 62.300 0.147 0.000 0.871 233 V CB 0.946 32.932 31.823 0.273 0.000 0.988 233 V HN 0.867 nan 8.190 nan 0.000 0.432 234 G N 2.945 111.794 108.800 0.081 0.000 2.548 234 G HA2 0.273 4.441 3.960 0.346 0.000 0.221 234 G HA3 0.273 4.441 3.960 0.346 0.000 0.221 234 G C 1.406 176.355 174.900 0.083 0.000 1.796 234 G CA 0.643 45.789 45.100 0.076 0.000 0.889 234 G HN 0.909 nan 8.290 nan 0.000 0.599 235 G N 0.885 109.722 108.800 0.061 0.000 2.469 235 G HA2 0.047 4.214 3.960 0.346 0.000 0.220 235 G HA3 0.047 4.214 3.960 0.346 0.000 0.220 235 G C 1.839 176.775 174.900 0.060 0.000 1.136 235 G CA 1.712 46.841 45.100 0.048 0.000 0.759 235 G HN 0.799 nan 8.290 nan 0.000 0.562 236 A N 0.773 123.646 122.820 0.088 0.000 2.206 236 A HA 0.220 4.747 4.320 0.346 0.000 0.211 236 A C 2.474 180.176 177.584 0.196 0.000 1.158 236 A CA 1.707 53.818 52.037 0.123 0.000 0.761 236 A CB -0.304 18.769 19.000 0.121 0.000 0.801 236 A HN 0.664 nan 8.150 nan 0.000 0.473 237 S N -0.800 114.993 115.700 0.156 0.000 2.558 237 S HA 0.174 4.851 4.470 0.346 0.000 0.217 237 S C 1.219 175.936 174.600 0.194 0.000 0.975 237 S CA 0.252 58.495 58.200 0.071 0.000 0.912 237 S CB -0.384 62.725 63.200 -0.151 0.000 0.776 237 S HN 0.428 nan 8.310 nan 0.000 0.526 238 L N 0.188 121.444 121.223 0.055 0.000 2.611 238 L HA 0.376 4.923 4.340 0.346 0.000 0.229 238 L C 0.359 177.175 176.870 -0.089 0.000 1.137 238 L CA 0.147 54.888 54.840 -0.165 0.000 0.901 238 L CB -0.035 41.896 42.059 -0.214 0.000 1.098 238 L HN 0.171 nan 8.230 nan 0.000 0.456 239 K N -0.790 119.650 120.400 0.067 0.000 2.400 239 K HA 0.364 4.891 4.320 0.346 0.000 0.246 239 K C -1.938 174.775 176.600 0.188 0.000 0.995 239 K CA -1.816 54.512 56.287 0.068 0.000 0.840 239 K CB 1.582 34.120 32.500 0.063 0.000 1.293 239 K HN -0.417 nan 8.250 nan 0.000 0.445 240 P HA -0.122 nan 4.420 nan 0.000 0.225 240 P C -0.023 177.380 177.300 0.171 0.000 1.148 240 P CA 1.089 64.291 63.100 0.171 0.000 0.779 240 P CB 0.252 31.993 31.700 0.068 0.000 0.780 241 E N -1.863 118.417 120.200 0.134 0.000 2.472 241 E HA -0.133 4.425 4.350 0.346 0.000 0.200 241 E C 1.356 178.022 176.600 0.109 0.000 1.046 241 E CA 0.326 56.776 56.400 0.083 0.000 0.871 241 E CB -0.953 28.782 29.700 0.060 0.000 0.806 241 E HN 0.226 nan 8.360 nan 0.000 0.533 242 F N 1.622 121.619 119.950 0.078 0.000 2.202 242 F HA -0.205 4.532 4.527 0.351 0.000 0.301 242 F C 1.779 177.544 175.800 -0.058 0.000 1.082 242 F CA 1.441 59.465 58.000 0.040 0.000 1.313 242 F CB 0.065 39.139 39.000 0.124 0.000 1.024 242 F HN -0.115 nan 8.300 nan 0.000 0.495 243 R N 0.021 120.439 120.500 -0.137 0.000 2.096 243 R HA -0.197 4.350 4.340 0.346 0.000 0.240 243 R C 1.886 177.971 176.300 -0.358 0.000 1.139 243 R CA 1.789 57.608 56.100 -0.468 0.000 0.952 243 R CB -0.677 29.240 30.300 -0.638 0.000 0.854 243 R HN 0.308 nan 8.270 nan 0.000 0.436 244 D N 0.261 120.534 120.400 -0.211 0.000 2.277 244 D HA -0.033 4.814 4.640 0.346 0.000 0.208 244 D C 1.843 178.055 176.300 -0.147 0.000 0.962 244 D CA 0.744 54.665 54.000 -0.132 0.000 0.865 244 D CB 0.129 40.881 40.800 -0.080 0.000 0.939 244 D HN 0.251 nan 8.370 nan 0.000 0.510 245 I N 0.654 121.091 120.570 -0.223 0.000 2.202 245 I HA -0.219 4.159 4.170 0.346 0.000 0.242 245 I C 2.375 178.346 176.117 -0.243 0.000 1.091 245 I CA 0.639 61.790 61.300 -0.249 0.000 1.368 245 I CB -0.054 37.783 38.000 -0.271 0.000 1.058 245 I HN -0.075 nan 8.210 nan 0.000 0.410 246 I N 0.799 121.122 120.570 -0.412 0.000 2.163 246 I HA -0.332 4.046 4.170 0.346 0.000 0.243 246 I C 1.774 177.876 176.117 -0.025 0.000 1.085 246 I CA 1.500 62.641 61.300 -0.264 0.000 1.347 246 I CB -0.430 37.401 38.000 -0.281 0.000 1.044 246 I HN 0.224 nan 8.210 nan 0.000 0.408 247 D N 0.714 121.118 120.400 0.006 0.000 2.348 247 D HA -0.019 4.828 4.640 0.346 0.000 0.216 247 D C 1.960 178.194 176.300 -0.110 0.000 0.970 247 D CA 0.868 54.878 54.000 0.017 0.000 0.889 247 D CB 0.049 40.885 40.800 0.060 0.000 0.912 247 D HN 0.341 nan 8.370 nan 0.000 0.524 248 A N 0.266 123.029 122.820 -0.095 0.000 2.208 248 A HA -0.024 4.503 4.320 0.346 0.000 0.209 248 A C 1.907 179.360 177.584 -0.219 0.000 1.161 248 A CA 1.050 53.038 52.037 -0.081 0.000 0.782 248 A CB -0.406 18.591 19.000 -0.004 0.000 0.816 248 A HN 0.242 nan 8.150 nan 0.000 0.477 249 T N -2.988 111.346 114.554 -0.367 0.000 3.163 249 T HA 0.279 4.836 4.350 0.346 0.000 0.252 249 T C 0.803 175.110 174.700 -0.655 0.000 1.056 249 T CA -0.422 61.134 62.100 -0.906 0.000 0.947 249 T CB -0.114 68.386 68.868 -0.614 0.000 1.016 249 T HN 0.365 nan 8.240 nan 0.000 0.554 250 R N 0.000 120.137 120.500 -0.604 0.000 2.786 250 R HA 0.000 4.547 4.340 0.346 0.000 0.208 250 R CA 0.000 55.739 56.100 -0.602 0.000 0.921 250 R CB 0.000 29.959 30.300 -0.569 0.000 0.687 250 R HN 0.000 nan 8.270 nan 0.000 0.535