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 2v0t_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWX XXXXXVLTPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.212 58.200 0.020 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 K N 2.186 122.599 120.400 0.022 0.000 2.156 3 K HA 0.384 4.704 4.320 -0.000 0.000 0.242 3 K C -1.967 174.663 176.600 0.050 0.000 1.033 3 K CA -1.339 54.962 56.287 0.022 0.000 0.878 3 K CB -0.083 32.425 32.500 0.012 0.000 1.057 3 K HN 0.317 nan 8.250 nan 0.000 0.505 4 P HA -0.143 nan 4.420 nan 0.000 0.272 4 P C -0.811 176.543 177.300 0.089 0.000 1.248 4 P CA -0.114 63.026 63.100 0.067 0.000 0.799 4 P CB 0.377 32.119 31.700 0.071 0.000 0.997 5 Q N 1.366 121.218 119.800 0.087 0.000 2.247 5 Q HA 0.052 4.392 4.340 -0.000 0.000 0.288 5 Q C -1.870 174.192 176.000 0.103 0.000 1.079 5 Q CA -1.237 54.620 55.803 0.090 0.000 0.932 5 Q CB 0.058 28.842 28.738 0.077 0.000 1.133 5 Q HN 0.254 nan 8.270 nan 0.000 0.377 6 P HA 0.147 nan 4.420 nan 0.000 0.272 6 P C -0.679 176.640 177.300 0.032 0.000 1.240 6 P CA 0.160 63.325 63.100 0.109 0.000 0.791 6 P CB 0.793 32.545 31.700 0.087 0.000 0.978 7 I N 0.388 120.973 120.570 0.026 0.000 2.498 7 I HA 0.465 4.635 4.170 -0.000 0.000 0.290 7 I C -0.132 175.968 176.117 -0.029 0.000 1.032 7 I CA -0.965 60.323 61.300 -0.020 0.000 1.073 7 I CB 2.070 40.104 38.000 0.056 0.000 1.251 7 I HN 0.276 nan 8.210 nan 0.000 0.426 8 A N 5.355 128.111 122.820 -0.106 0.000 2.277 8 A HA 0.855 5.175 4.320 -0.000 0.000 0.318 8 A C -0.363 177.252 177.584 0.051 0.000 1.339 8 A CA -0.443 51.568 52.037 -0.044 0.000 0.875 8 A CB 0.689 19.516 19.000 -0.288 0.000 1.158 8 A HN 0.751 nan 8.150 nan 0.000 0.514 9 A N 2.131 125.058 122.820 0.178 0.000 2.303 9 A HA 0.755 5.075 4.320 -0.000 0.000 0.320 9 A C 0.231 177.888 177.584 0.120 0.000 1.192 9 A CA -0.012 52.084 52.037 0.099 0.000 0.821 9 A CB 0.920 19.945 19.000 0.041 0.000 1.188 9 A HN 1.927 nan 8.150 nan 0.000 0.492 10 A N 2.943 125.656 122.820 -0.179 0.000 2.316 10 A HA 0.502 4.822 4.320 -0.000 0.000 0.311 10 A C 0.008 177.373 177.584 -0.364 0.000 1.339 10 A CA -0.528 51.215 52.037 -0.490 0.000 0.960 10 A CB -0.345 18.040 19.000 -1.025 0.000 1.152 10 A HN 0.733 nan 8.150 nan 0.000 0.547 11 N N 3.049 121.664 118.700 -0.142 0.000 2.521 11 N HA 0.120 4.860 4.740 -0.000 0.000 0.236 11 N C 0.173 175.717 175.510 0.056 0.000 1.067 11 N CA -0.623 52.376 53.050 -0.085 0.000 0.939 11 N CB 0.097 38.557 38.487 -0.045 0.000 1.201 11 N HN 0.679 nan 8.380 nan 0.000 0.511 12 W N 3.391 124.634 121.300 -0.095 0.000 2.699 12 W HA 0.105 4.765 4.660 -0.000 0.000 0.249 12 W C 1.051 177.523 176.519 -0.077 0.000 1.280 12 W CA -0.226 57.069 57.345 -0.084 0.000 1.345 12 W CB -0.624 28.793 29.460 -0.071 0.000 1.128 12 W HN 0.529 nan 8.180 nan 0.000 0.642 13 K N -1.242 119.215 120.400 0.094 0.000 2.128 13 K HA -0.355 3.965 4.320 -0.000 0.000 0.209 13 K C 0.319 176.943 176.600 0.040 0.000 1.577 13 K CA 1.341 57.630 56.287 0.004 0.000 0.659 13 K CB -1.564 30.930 32.500 -0.010 0.000 0.684 13 K HN 0.035 nan 8.250 nan 0.000 0.906 14 C N 3.426 122.743 119.300 0.029 0.000 2.484 14 C HA 0.283 4.743 4.460 -0.000 0.000 0.494 14 C C -0.706 174.312 174.990 0.045 0.000 1.052 14 C CA -0.301 58.739 59.018 0.036 0.000 1.307 14 C CB -2.281 25.477 27.740 0.030 0.000 1.464 14 C HN 0.359 nan 8.230 nan 0.000 0.564 15 N N 1.603 120.339 118.700 0.060 0.000 2.416 15 N HA 0.709 5.449 4.740 -0.000 0.000 0.276 15 N C -0.626 174.851 175.510 -0.054 0.000 1.261 15 N CA 0.121 53.169 53.050 -0.004 0.000 0.790 15 N CB 2.188 40.637 38.487 -0.063 0.000 1.554 15 N HN 0.781 nan 8.380 nan 0.000 0.481 16 G N 0.189 108.912 108.800 -0.128 0.000 2.627 16 G HA2 0.053 4.013 3.960 -0.000 0.000 0.680 16 G HA3 0.053 4.013 3.960 -0.000 0.000 0.680 16 G C -0.878 173.894 174.900 -0.213 0.000 1.341 16 G CA -0.544 44.363 45.100 -0.321 0.000 0.835 16 G HN 0.693 nan 8.290 nan 0.000 0.643 17 S N 0.584 116.143 115.700 -0.236 0.000 2.718 17 S HA 0.613 5.083 4.470 -0.000 0.000 0.300 17 S C 1.200 175.685 174.600 -0.192 0.000 1.117 17 S CA -0.016 58.112 58.200 -0.121 0.000 1.002 17 S CB 2.126 65.278 63.200 -0.080 0.000 1.092 17 S HN 0.813 nan 8.310 nan 0.000 0.542 18 Q N -0.034 119.732 119.800 -0.056 0.000 2.096 18 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 18 Q C 2.144 178.086 176.000 -0.098 0.000 0.982 18 Q CA 2.058 57.834 55.803 -0.045 0.000 0.850 18 Q CB -0.319 28.436 28.738 0.028 0.000 0.901 18 Q HN 0.832 nan 8.270 nan 0.000 0.422 19 Q N 0.644 120.389 119.800 -0.093 0.000 1.993 19 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 19 Q C 2.101 178.009 176.000 -0.153 0.000 0.984 19 Q CA 2.469 58.211 55.803 -0.103 0.000 0.837 19 Q CB -0.409 28.280 28.738 -0.081 0.000 0.902 19 Q HN 0.379 nan 8.270 nan 0.000 0.423 20 S N -0.260 115.325 115.700 -0.191 0.000 2.368 20 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 20 S C 2.032 176.427 174.600 -0.341 0.000 1.030 20 S CA 1.305 59.361 58.200 -0.241 0.000 0.999 20 S CB -0.684 62.368 63.200 -0.247 0.000 0.844 20 S HN 0.459 nan 8.310 nan 0.000 0.459 21 L N 1.222 122.195 121.223 -0.415 0.000 2.141 21 L HA -0.031 4.308 4.340 -0.000 0.000 0.209 21 L C 2.921 179.606 176.870 -0.309 0.000 1.094 21 L CA 1.187 55.714 54.840 -0.523 0.000 0.763 21 L CB -0.789 40.898 42.059 -0.619 0.000 0.908 21 L HN 0.355 nan 8.230 nan 0.000 0.437 22 S N -0.311 115.264 115.700 -0.208 0.000 2.368 22 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 22 S C 1.819 176.323 174.600 -0.161 0.000 1.030 22 S CA 1.180 59.298 58.200 -0.136 0.000 0.999 22 S CB -0.139 63.006 63.200 -0.092 0.000 0.844 22 S HN 0.438 nan 8.310 nan 0.000 0.459 23 E N 0.892 120.984 120.200 -0.180 0.000 2.058 23 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 23 E C 2.102 178.554 176.600 -0.247 0.000 0.997 23 E CA 0.893 57.186 56.400 -0.178 0.000 0.801 23 E CB -0.274 29.330 29.700 -0.161 0.000 0.746 23 E HN 0.384 nan 8.360 nan 0.000 0.450 24 L N 0.688 121.702 121.223 -0.348 0.000 2.017 24 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 24 L C 2.477 178.880 176.870 -0.778 0.000 1.073 24 L CA 1.069 55.571 54.840 -0.562 0.000 0.745 24 L CB -0.229 41.465 42.059 -0.608 0.000 0.894 24 L HN 0.189 nan 8.230 nan 0.000 0.432 25 I N -0.247 120.044 120.570 -0.465 0.000 2.264 25 I HA -0.332 3.838 4.170 -0.000 0.000 0.248 25 I C 2.004 177.999 176.117 -0.204 0.000 1.111 25 I CA 1.190 62.318 61.300 -0.287 0.000 1.382 25 I CB -0.332 37.626 38.000 -0.070 0.000 1.060 25 I HN 0.291 nan 8.210 nan 0.000 0.418 26 D N 0.565 120.861 120.400 -0.173 0.000 2.117 26 D HA -0.158 4.481 4.640 -0.000 0.000 0.197 26 D C 2.208 178.465 176.300 -0.071 0.000 0.987 26 D CA 0.951 54.893 54.000 -0.097 0.000 0.829 26 D CB -0.231 40.519 40.800 -0.084 0.000 0.961 26 D HN 0.253 nan 8.370 nan 0.000 0.460 27 L N 0.034 121.183 121.223 -0.123 0.000 1.994 27 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 27 L C 2.213 179.157 176.870 0.123 0.000 1.071 27 L CA 1.362 56.185 54.840 -0.027 0.000 0.745 27 L CB -0.287 41.730 42.059 -0.069 0.000 0.892 27 L HN -0.042 nan 8.230 nan 0.000 0.431 28 F N 0.598 120.518 119.950 -0.051 0.000 2.126 28 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 28 F C 2.505 178.198 175.800 -0.178 0.000 1.096 28 F CA 0.947 58.839 58.000 -0.179 0.000 1.255 28 F CB -1.547 37.135 39.000 -0.531 0.000 0.997 28 F HN 0.255 nan 8.300 nan 0.000 0.479 29 N N 0.089 118.827 118.700 0.063 0.000 2.166 29 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 29 N C 1.981 177.580 175.510 0.148 0.000 1.019 29 N CA 1.611 54.712 53.050 0.085 0.000 0.856 29 N CB -0.618 37.877 38.487 0.014 0.000 0.993 29 N HN 0.330 nan 8.380 nan 0.000 0.426 30 S N -1.234 114.537 115.700 0.118 0.000 2.558 30 S HA 0.076 4.546 4.470 -0.000 0.000 0.217 30 S C 0.657 175.343 174.600 0.143 0.000 0.975 30 S CA -0.166 58.095 58.200 0.102 0.000 0.912 30 S CB -0.311 62.925 63.200 0.061 0.000 0.776 30 S HN 0.007 nan 8.310 nan 0.000 0.526 31 T N 3.029 117.706 114.554 0.206 0.000 2.814 31 T HA 0.305 4.655 4.350 -0.000 0.000 0.297 31 T C -0.134 174.719 174.700 0.254 0.000 0.956 31 T CA -0.055 62.160 62.100 0.190 0.000 1.123 31 T CB 1.135 70.102 68.868 0.165 0.000 0.902 31 T HN 0.178 nan 8.240 nan 0.000 0.528 32 S N 3.135 118.936 115.700 0.168 0.000 2.465 32 S HA 0.424 4.893 4.470 -0.000 0.000 0.279 32 S C 0.059 174.727 174.600 0.112 0.000 1.201 32 S CA -0.608 57.687 58.200 0.159 0.000 1.053 32 S CB -0.156 63.102 63.200 0.096 0.000 0.953 32 S HN 0.480 nan 8.310 nan 0.000 0.488 33 I N 3.823 124.464 120.570 0.118 0.000 2.410 33 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 33 I C 0.406 176.527 176.117 0.007 0.000 1.009 33 I CA -0.402 60.898 61.300 0.001 0.000 1.111 33 I CB 1.535 39.454 38.000 -0.136 0.000 1.262 33 I HN 0.598 nan 8.210 nan 0.000 0.443 34 N N 3.180 121.911 118.700 0.051 0.000 2.280 34 N HA 0.051 4.790 4.740 -0.000 0.000 0.192 34 N C -0.094 175.478 175.510 0.103 0.000 1.109 34 N CA -0.172 52.923 53.050 0.075 0.000 0.855 34 N CB 0.225 38.763 38.487 0.085 0.000 0.974 34 N HN 0.685 nan 8.380 nan 0.000 0.482 35 H N -2.122 116.938 119.070 -0.018 0.000 2.737 35 H HA 0.416 4.972 4.556 -0.000 0.000 0.358 35 H C -1.160 174.151 175.328 -0.030 0.000 1.187 35 H CA -1.218 54.815 56.048 -0.025 0.000 1.221 35 H CB 0.779 30.515 29.762 -0.043 0.000 1.799 35 H HN -0.250 nan 8.280 nan 0.000 0.568 36 D N 1.006 121.424 120.400 0.029 0.000 2.344 36 D HA 0.252 4.892 4.640 -0.000 0.000 0.253 36 D C -1.142 175.120 176.300 -0.063 0.000 1.255 36 D CA 0.069 54.053 54.000 -0.027 0.000 0.894 36 D CB 0.431 41.252 40.800 0.034 0.000 1.067 36 D HN 0.497 nan 8.370 nan 0.000 0.492 37 V N 3.846 123.641 119.914 -0.198 0.000 2.851 37 V HA 0.362 4.481 4.120 -0.000 0.000 0.307 37 V C -1.533 174.420 176.094 -0.236 0.000 1.129 37 V CA -0.812 61.360 62.300 -0.214 0.000 0.932 37 V CB 2.121 33.730 31.823 -0.356 0.000 1.024 37 V HN 0.480 nan 8.190 nan 0.000 0.426 38 Q N 5.159 124.844 119.800 -0.193 0.000 2.349 38 Q HA 0.502 4.842 4.340 -0.000 0.000 0.254 38 Q C -0.794 174.955 176.000 -0.419 0.000 0.980 38 Q CA 0.003 55.645 55.803 -0.269 0.000 0.924 38 Q CB 0.732 29.361 28.738 -0.181 0.000 1.209 38 Q HN 0.913 nan 8.270 nan 0.000 0.445 39 C N 3.396 122.329 119.300 -0.612 0.000 2.401 39 C HA 0.788 5.248 4.460 -0.000 0.000 0.365 39 C C -0.395 174.174 174.990 -0.702 0.000 1.250 39 C CA -0.777 57.743 59.018 -0.829 0.000 2.131 39 C CB 0.547 27.242 27.740 -1.741 0.000 2.445 39 C HN 0.660 nan 8.230 nan 0.000 0.550 40 V N 3.268 122.886 119.914 -0.494 0.000 2.686 40 V HA 0.448 4.568 4.120 -0.000 0.000 0.306 40 V C -0.579 175.343 176.094 -0.285 0.000 1.065 40 V CA -0.447 61.597 62.300 -0.427 0.000 0.894 40 V CB 1.816 33.353 31.823 -0.478 0.000 1.004 40 V HN 0.651 nan 8.190 nan 0.000 0.424 41 V N 3.942 123.703 119.914 -0.254 0.000 2.313 41 V HA 0.630 4.750 4.120 -0.000 0.000 0.278 41 V C 0.519 176.343 176.094 -0.450 0.000 1.017 41 V CA -0.418 61.609 62.300 -0.455 0.000 0.823 41 V CB 1.574 33.144 31.823 -0.421 0.000 1.010 41 V HN 0.994 nan 8.190 nan 0.000 0.443 42 A N 4.510 127.041 122.820 -0.482 0.000 2.506 42 A HA 0.668 4.988 4.320 -0.000 0.000 0.320 42 A C 0.608 178.021 177.584 -0.285 0.000 1.424 42 A CA -0.146 51.724 52.037 -0.278 0.000 1.044 42 A CB 0.111 19.015 19.000 -0.158 0.000 1.140 42 A HN 0.899 nan 8.150 nan 0.000 0.538 43 S N 1.792 117.406 115.700 -0.143 0.000 2.745 43 S HA 0.706 5.176 4.470 -0.000 0.000 0.292 43 S C 0.532 175.196 174.600 0.107 0.000 1.133 43 S CA 0.128 58.423 58.200 0.158 0.000 0.998 43 S CB 0.701 64.097 63.200 0.327 0.000 1.087 43 S HN 1.226 nan 8.310 nan 0.000 0.551 44 T N -0.692 113.985 114.554 0.204 0.000 2.856 44 T HA 0.244 4.594 4.350 -0.000 0.000 0.306 44 T C 0.773 175.469 174.700 -0.006 0.000 1.062 44 T CA -0.325 61.764 62.100 -0.019 0.000 1.083 44 T CB -0.335 68.548 68.868 0.025 0.000 0.984 44 T HN 0.440 nan 8.240 nan 0.000 0.542 45 F N 1.061 121.008 119.950 -0.004 0.000 2.154 45 F HA -0.072 4.455 4.527 -0.000 0.000 0.301 45 F C 2.619 178.360 175.800 -0.098 0.000 1.087 45 F CA 0.766 58.733 58.000 -0.056 0.000 1.274 45 F CB -1.355 37.589 39.000 -0.092 0.000 1.009 45 F HN 0.376 nan 8.300 nan 0.000 0.485 46 V N -0.966 118.966 119.914 0.029 0.000 2.427 46 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 46 V C 1.632 177.659 176.094 -0.111 0.000 1.051 46 V CA 1.970 64.192 62.300 -0.131 0.000 1.048 46 V CB -0.843 30.794 31.823 -0.309 0.000 0.666 46 V HN 0.429 nan 8.190 nan 0.000 0.456 47 H N -1.151 117.995 119.070 0.127 0.000 2.539 47 H HA 0.232 4.788 4.556 -0.000 0.000 0.269 47 H C 1.953 177.400 175.328 0.199 0.000 0.980 47 H CA -0.087 56.053 56.048 0.154 0.000 1.152 47 H CB 0.065 29.933 29.762 0.177 0.000 1.407 47 H HN 0.289 nan 8.280 nan 0.000 0.564 48 L N 0.208 121.604 121.223 0.288 0.000 2.083 48 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 48 L C 2.659 179.786 176.870 0.428 0.000 1.083 48 L CA 1.040 56.083 54.840 0.339 0.000 0.752 48 L CB -0.358 41.906 42.059 0.341 0.000 0.899 48 L HN 0.417 nan 8.230 nan 0.000 0.433 49 A N -0.405 122.692 122.820 0.462 0.000 1.877 49 A HA -0.266 4.053 4.320 -0.000 0.000 0.216 49 A C 2.345 180.065 177.584 0.226 0.000 1.186 49 A CA 1.856 54.147 52.037 0.423 0.000 0.620 49 A CB -0.533 18.718 19.000 0.418 0.000 0.822 49 A HN 0.392 nan 8.150 nan 0.000 0.443 50 M N -0.468 119.261 119.600 0.214 0.000 2.117 50 M HA -0.152 4.328 4.480 -0.000 0.000 0.262 50 M C 2.002 178.391 176.300 0.148 0.000 1.065 50 M CA 2.232 57.628 55.300 0.161 0.000 1.114 50 M CB -0.355 32.352 32.600 0.179 0.000 1.361 50 M HN 0.463 nan 8.290 nan 0.000 0.408 51 T N 0.168 114.839 114.554 0.194 0.000 2.812 51 T HA -0.124 4.226 4.350 -0.000 0.000 0.264 51 T C 1.727 176.500 174.700 0.121 0.000 1.042 51 T CA 1.241 63.446 62.100 0.175 0.000 1.140 51 T CB -0.154 68.842 68.868 0.212 0.000 0.870 51 T HN 0.389 nan 8.240 nan 0.000 0.445 52 K N 0.795 121.270 120.400 0.125 0.000 2.044 52 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 52 K C 2.426 179.046 176.600 0.034 0.000 1.049 52 K CA 1.677 58.003 56.287 0.064 0.000 0.927 52 K CB -0.055 32.456 32.500 0.018 0.000 0.713 52 K HN 0.420 nan 8.250 nan 0.000 0.443 53 E N 0.085 120.309 120.200 0.041 0.000 2.028 53 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 53 E C 2.106 178.720 176.600 0.024 0.000 0.984 53 E CA 0.987 57.401 56.400 0.022 0.000 0.800 53 E CB 0.157 29.874 29.700 0.029 0.000 0.758 53 E HN 0.145 nan 8.360 nan 0.000 0.448 54 R N 0.000 120.521 120.500 0.035 0.000 2.090 54 R HA 0.098 4.438 4.340 -0.000 0.000 0.228 54 R C 0.712 177.020 176.300 0.014 0.000 1.110 54 R CA 0.128 56.241 56.100 0.021 0.000 0.973 54 R CB -0.090 30.223 30.300 0.021 0.000 0.869 54 R HN 0.242 nan 8.270 nan 0.000 0.440 55 L N 1.896 123.135 121.223 0.027 0.000 2.418 55 L HA -0.009 4.331 4.340 -0.000 0.000 0.274 55 L C 0.598 177.478 176.870 0.018 0.000 1.135 55 L CA 0.403 55.250 54.840 0.012 0.000 0.870 55 L CB 1.076 43.157 42.059 0.037 0.000 1.154 55 L HN 0.217 nan 8.230 nan 0.000 0.462 56 S N 1.736 117.440 115.700 0.008 0.000 2.733 56 S HA 0.043 4.513 4.470 -0.000 0.000 0.247 56 S C 0.583 175.205 174.600 0.035 0.000 1.043 56 S CA -0.406 57.804 58.200 0.017 0.000 1.066 56 S CB -0.095 63.102 63.200 -0.005 0.000 1.045 56 S HN 0.692 nan 8.310 nan 0.000 0.586 57 H N 4.832 123.889 119.070 -0.021 0.000 3.070 57 H HA 0.141 4.696 4.556 -0.000 0.000 0.313 57 H C -1.686 173.730 175.328 0.146 0.000 0.997 57 H CA -0.532 55.555 56.048 0.066 0.000 1.438 57 H CB 1.246 31.056 29.762 0.080 0.000 1.455 57 H HN 0.135 nan 8.280 nan 0.000 0.575 58 P HA -0.085 nan 4.420 nan 0.000 0.229 58 P C 0.359 177.783 177.300 0.206 0.000 1.150 58 P CA 1.156 64.305 63.100 0.082 0.000 0.765 58 P CB 0.229 31.910 31.700 -0.031 0.000 0.783 59 K N -1.628 119.061 120.400 0.481 0.000 2.358 59 K HA 0.183 4.503 4.320 -0.000 0.000 0.200 59 K C -0.030 176.546 176.600 -0.041 0.000 1.030 59 K CA -0.149 56.239 56.287 0.169 0.000 1.097 59 K CB 0.223 32.759 32.500 0.060 0.000 0.862 59 K HN 0.096 nan 8.250 nan 0.000 0.534 60 F N 1.182 121.132 119.950 0.000 0.000 2.450 60 F HA 0.271 4.798 4.527 -0.000 0.000 0.332 60 F C 0.302 176.027 175.800 -0.126 0.000 1.093 60 F CA -1.216 56.725 58.000 -0.098 0.000 1.003 60 F CB 1.400 40.380 39.000 -0.034 0.000 1.151 60 F HN -0.298 nan 8.300 nan 0.000 0.474 61 V N 1.753 121.599 119.914 -0.114 0.000 3.074 61 V HA 0.709 4.829 4.120 -0.000 0.000 0.314 61 V C -0.428 175.582 176.094 -0.140 0.000 1.117 61 V CA -1.207 60.994 62.300 -0.165 0.000 1.014 61 V CB 1.921 33.489 31.823 -0.424 0.000 1.057 61 V HN 0.715 nan 8.190 nan 0.000 0.438 62 I N 0.434 120.979 120.570 -0.041 0.000 2.498 62 I HA 0.995 5.165 4.170 -0.000 0.000 0.301 62 I C -0.043 176.117 176.117 0.072 0.000 0.984 62 I CA -0.645 60.655 61.300 0.000 0.000 1.204 62 I CB 1.642 39.682 38.000 0.068 0.000 1.362 62 I HN 1.036 nan 8.210 nan 0.000 0.471 63 A N 3.951 126.811 122.820 0.066 0.000 2.454 63 A HA 0.894 5.214 4.320 -0.000 0.000 0.302 63 A C -0.432 177.235 177.584 0.137 0.000 1.079 63 A CA -0.590 51.554 52.037 0.179 0.000 0.731 63 A CB 1.454 20.554 19.000 0.167 0.000 1.299 63 A HN 1.141 nan 8.150 nan 0.000 0.413 64 A N -0.001 122.940 122.820 0.203 0.000 2.286 64 A HA 0.565 4.884 4.320 -0.000 0.000 0.286 64 A C 0.417 178.012 177.584 0.018 0.000 1.097 64 A CA -0.313 51.800 52.037 0.127 0.000 0.821 64 A CB 0.351 19.523 19.000 0.287 0.000 1.076 64 A HN 0.845 nan 8.150 nan 0.000 0.490 65 Q N -0.397 119.317 119.800 -0.143 0.000 2.319 65 Q HA 0.141 4.481 4.340 -0.000 0.000 0.202 65 Q C -0.318 175.621 176.000 -0.103 0.000 0.896 65 Q CA 0.235 55.952 55.803 -0.145 0.000 0.942 65 Q CB 0.233 28.834 28.738 -0.228 0.000 1.083 65 Q HN 0.733 nan 8.270 nan 0.000 0.510 66 N N -0.890 117.783 118.700 -0.045 0.000 3.533 66 N HA 0.543 5.283 4.740 -0.000 0.000 0.229 66 N C -2.190 173.430 175.510 0.184 0.000 1.418 66 N CA -0.044 53.037 53.050 0.052 0.000 0.880 66 N CB 1.135 39.648 38.487 0.043 0.000 1.415 66 N HN -0.008 nan 8.380 nan 0.000 0.491 67 A N 0.198 123.060 122.820 0.069 0.000 2.566 67 A HA 0.692 5.012 4.320 -0.000 0.000 0.290 67 A C -1.382 176.151 177.584 -0.084 0.000 1.071 67 A CA -0.592 51.447 52.037 0.004 0.000 0.658 67 A CB 0.376 19.319 19.000 -0.096 0.000 1.285 67 A HN 0.807 nan 8.150 nan 0.000 0.427 68 I N -2.203 118.280 120.570 -0.145 0.000 2.863 68 I HA 0.801 4.971 4.170 -0.000 0.000 0.311 68 I C 1.045 177.029 176.117 -0.221 0.000 1.026 68 I CA -0.470 60.703 61.300 -0.213 0.000 1.077 68 I CB 1.964 39.768 38.000 -0.327 0.000 1.262 68 I HN 0.767 nan 8.210 nan 0.000 0.461 69 A N 2.906 125.587 122.820 -0.232 0.000 1.898 69 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 69 A C 0.972 178.473 177.584 -0.138 0.000 1.181 69 A CA 1.130 53.062 52.037 -0.175 0.000 0.620 69 A CB -0.252 18.661 19.000 -0.146 0.000 0.819 69 A HN 0.792 nan 8.150 nan 0.000 0.442 70 K N -0.428 119.876 120.400 -0.160 0.000 2.435 70 K HA 0.501 4.821 4.320 -0.000 0.000 0.251 70 K C -0.848 175.755 176.600 0.005 0.000 0.954 70 K CA -0.601 55.654 56.287 -0.053 0.000 0.820 70 K CB 2.014 34.518 32.500 0.007 0.000 1.292 70 K HN 0.104 nan 8.250 nan 0.000 0.436 71 S N 0.536 116.276 115.700 0.066 0.000 2.568 71 S HA 0.485 4.955 4.470 -0.000 0.000 0.282 71 S C 0.377 175.128 174.600 0.251 0.000 1.338 71 S CA 0.353 58.630 58.200 0.128 0.000 1.045 71 S CB 0.815 64.054 63.200 0.065 0.000 0.873 71 S HN 0.855 nan 8.310 nan 0.000 0.516 72 G N 0.103 109.063 108.800 0.266 0.000 2.351 72 G HA2 0.436 4.396 3.960 -0.000 0.000 0.279 72 G HA3 0.436 4.396 3.960 -0.000 0.000 0.279 72 G C -1.115 173.655 174.900 -0.217 0.000 1.297 72 G CA -0.360 44.779 45.100 0.065 0.000 0.886 72 G HN 0.944 nan 8.290 nan 0.000 0.493 73 A N -0.001 122.399 122.820 -0.699 0.000 3.063 73 A HA 0.641 4.961 4.320 -0.000 0.000 0.263 73 A C -0.623 176.443 177.584 -0.862 0.000 1.736 73 A CA 0.019 51.690 52.037 -0.609 0.000 1.408 73 A CB -1.338 17.379 19.000 -0.472 0.000 1.108 73 A HN 0.887 nan 8.150 nan 0.000 0.621 74 F N 0.230 120.159 119.950 -0.035 0.000 2.584 74 F HA 0.193 4.720 4.527 -0.000 0.000 0.328 74 F C 0.675 176.447 175.800 -0.047 0.000 1.407 74 F CA -0.686 57.292 58.000 -0.038 0.000 1.145 74 F CB 0.223 39.198 39.000 -0.041 0.000 1.440 74 F HN 0.121 nan 8.300 nan 0.000 0.580 75 T N 1.142 115.722 114.554 0.042 0.000 2.849 75 T HA 0.294 4.644 4.350 -0.000 0.000 0.289 75 T C 1.253 175.965 174.700 0.020 0.000 1.010 75 T CA 1.749 63.857 62.100 0.012 0.000 1.161 75 T CB 0.395 69.257 68.868 -0.011 0.000 0.989 75 T HN 1.013 nan 8.240 nan 0.000 0.523 76 G N 2.784 111.581 108.800 -0.006 0.000 2.213 76 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.236 76 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.236 76 G C 0.004 174.883 174.900 -0.035 0.000 0.991 76 G CA -0.239 44.851 45.100 -0.017 0.000 0.629 76 G HN 0.636 nan 8.290 nan 0.000 0.517 77 E N -0.292 119.889 120.200 -0.032 0.000 2.232 77 E HA 0.689 5.039 4.350 -0.000 0.000 0.265 77 E C -0.375 176.107 176.600 -0.197 0.000 1.001 77 E CA -0.656 55.697 56.400 -0.078 0.000 0.870 77 E CB 2.358 32.041 29.700 -0.027 0.000 1.175 77 E HN 0.241 nan 8.360 nan 0.000 0.407 78 V N 1.392 121.105 119.914 -0.335 0.000 2.487 78 V HA 0.257 4.377 4.120 -0.000 0.000 0.298 78 V C 0.151 176.084 176.094 -0.268 0.000 1.028 78 V CA -0.679 61.347 62.300 -0.457 0.000 0.860 78 V CB 1.715 32.897 31.823 -1.070 0.000 0.991 78 V HN 0.765 nan 8.190 nan 0.000 0.427 79 S N 4.616 120.207 115.700 -0.181 0.000 2.687 79 S HA 0.573 5.043 4.470 -0.000 0.000 0.283 79 S C 1.002 175.543 174.600 -0.098 0.000 1.170 79 S CA -0.731 57.390 58.200 -0.132 0.000 1.008 79 S CB 1.225 64.377 63.200 -0.080 0.000 1.026 79 S HN 0.491 nan 8.310 nan 0.000 0.541 80 L N 0.634 121.787 121.223 -0.116 0.000 2.042 80 L HA -0.005 4.335 4.340 -0.000 0.000 0.210 80 L C -0.753 176.174 176.870 0.096 0.000 1.076 80 L CA 1.248 56.027 54.840 -0.102 0.000 0.749 80 L CB -1.768 40.162 42.059 -0.216 0.000 0.893 80 L HN 0.521 nan 8.230 nan 0.000 0.432 81 P HA -0.158 nan 4.420 nan 0.000 0.218 81 P C 1.808 179.170 177.300 0.103 0.000 1.149 81 P CA 1.432 64.590 63.100 0.097 0.000 0.817 81 P CB 0.052 31.786 31.700 0.056 0.000 0.785 82 I N -1.411 119.196 120.570 0.061 0.000 2.252 82 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 82 I C 2.255 178.442 176.117 0.117 0.000 1.102 82 I CA 1.300 62.627 61.300 0.046 0.000 1.385 82 I CB -0.536 37.434 38.000 -0.050 0.000 1.064 82 I HN -0.105 nan 8.210 nan 0.000 0.414 83 L N 0.485 121.802 121.223 0.156 0.000 2.056 83 L HA -0.228 4.112 4.340 -0.000 0.000 0.207 83 L C 2.628 179.708 176.870 0.350 0.000 1.078 83 L CA 1.383 56.401 54.840 0.296 0.000 0.749 83 L CB -0.556 41.735 42.059 0.387 0.000 0.901 83 L HN 0.215 nan 8.230 nan 0.000 0.433 84 K N 0.469 121.071 120.400 0.337 0.000 2.026 84 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 84 K C 1.781 178.453 176.600 0.121 0.000 1.048 84 K CA 2.124 58.511 56.287 0.168 0.000 0.929 84 K CB -0.126 32.479 32.500 0.175 0.000 0.713 84 K HN 0.190 nan 8.250 nan 0.000 0.439 85 D N -0.395 120.092 120.400 0.144 0.000 2.158 85 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 85 D C 1.478 177.880 176.300 0.171 0.000 0.995 85 D CA 1.046 55.124 54.000 0.130 0.000 0.846 85 D CB -0.099 40.778 40.800 0.128 0.000 0.941 85 D HN 0.257 nan 8.370 nan 0.000 0.456 86 F N -0.298 119.682 119.950 0.051 0.000 2.811 86 F HA 0.228 4.755 4.527 -0.000 0.000 0.301 86 F C 1.740 177.571 175.800 0.051 0.000 1.151 86 F CA 0.991 59.024 58.000 0.054 0.000 1.412 86 F CB 0.333 39.376 39.000 0.071 0.000 1.113 86 F HN 0.127 nan 8.300 nan 0.000 0.579 87 G N 0.647 109.495 108.800 0.079 0.000 2.132 87 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.228 87 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.228 87 G C -0.248 174.682 174.900 0.049 0.000 1.000 87 G CA 0.167 45.267 45.100 -0.000 0.000 0.693 87 G HN 0.197 nan 8.290 nan 0.000 0.515 88 V N 1.310 121.303 119.914 0.132 0.000 2.364 88 V HA 0.383 4.503 4.120 -0.000 0.000 0.272 88 V C 1.153 177.217 176.094 -0.051 0.000 1.036 88 V CA 0.125 62.527 62.300 0.170 0.000 0.880 88 V CB 1.541 33.569 31.823 0.341 0.000 0.991 88 V HN 0.425 nan 8.190 nan 0.000 0.460 89 N N 2.969 121.639 118.700 -0.051 0.000 2.220 89 N HA 0.084 4.823 4.740 -0.000 0.000 0.195 89 N C -0.478 174.950 175.510 -0.138 0.000 1.123 89 N CA -0.109 52.729 53.050 -0.353 0.000 0.874 89 N CB 0.503 38.893 38.487 -0.163 0.000 0.995 89 N HN 0.607 nan 8.380 nan 0.000 0.498 90 W N 0.970 122.300 121.300 0.051 0.000 2.706 90 W HA 0.641 5.301 4.660 -0.000 0.000 0.346 90 W C -0.366 176.337 176.519 0.307 0.000 1.071 90 W CA -0.437 57.018 57.345 0.184 0.000 1.206 90 W CB 1.259 30.765 29.460 0.078 0.000 1.413 90 W HN -0.238 nan 8.180 nan 0.000 0.542 91 I N 1.542 122.377 120.570 0.442 0.000 2.775 91 I HA 0.416 4.585 4.170 -0.000 0.000 0.295 91 I C -1.511 174.702 176.117 0.160 0.000 1.287 91 I CA -0.917 60.533 61.300 0.250 0.000 1.029 91 I CB 1.598 39.649 38.000 0.085 0.000 1.282 91 I HN 0.039 nan 8.210 nan 0.000 0.426 92 V N 7.546 127.523 119.914 0.106 0.000 2.439 92 V HA 0.517 4.637 4.120 -0.000 0.000 0.282 92 V C -0.230 175.887 176.094 0.039 0.000 1.039 92 V CA -0.290 62.056 62.300 0.077 0.000 0.913 92 V CB 1.348 33.208 31.823 0.061 0.000 0.983 92 V HN 0.454 nan 8.190 nan 0.000 0.460 93 L N 3.290 124.530 121.223 0.029 0.000 2.422 93 L HA 0.743 5.083 4.340 -0.000 0.000 0.264 93 L C 0.865 177.743 176.870 0.014 0.000 0.984 93 L CA -0.316 54.527 54.840 0.005 0.000 0.819 93 L CB 2.108 44.142 42.059 -0.041 0.000 1.330 93 L HN 0.821 nan 8.230 nan 0.000 0.410 94 G N 0.232 109.044 108.800 0.021 0.000 2.143 94 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 94 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 94 G C 0.322 175.227 174.900 0.008 0.000 0.991 94 G CA 0.091 45.194 45.100 0.005 0.000 0.689 94 G HN 0.795 nan 8.290 nan 0.000 0.522 95 H N 1.275 120.326 119.070 -0.032 0.000 3.038 95 H HA 0.162 4.718 4.556 -0.000 0.000 0.338 95 H C 2.152 177.434 175.328 -0.076 0.000 1.041 95 H CA 1.290 57.309 56.048 -0.048 0.000 1.394 95 H CB 0.813 30.558 29.762 -0.030 0.000 1.357 95 H HN 0.427 nan 8.280 nan 0.000 0.600 96 S N 3.033 118.392 115.700 -0.569 0.000 2.402 96 S HA -0.213 4.257 4.470 -0.000 0.000 0.233 96 S C 1.551 176.006 174.600 -0.241 0.000 1.030 96 S CA 1.657 59.647 58.200 -0.351 0.000 1.003 96 S CB -0.122 62.838 63.200 -0.399 0.000 0.813 96 S HN 0.751 nan 8.310 nan 0.000 0.477 97 E N 1.012 121.196 120.200 -0.026 0.000 2.152 97 E HA 0.007 4.357 4.350 -0.000 0.000 0.192 97 E C 2.526 178.980 176.600 -0.243 0.000 0.983 97 E CA 0.705 56.939 56.400 -0.276 0.000 0.818 97 E CB -0.053 29.665 29.700 0.030 0.000 0.758 97 E HN 0.515 nan 8.360 nan 0.000 0.467 98 R N 0.526 121.077 120.500 0.085 0.000 2.073 98 R HA 0.005 4.345 4.340 -0.000 0.000 0.229 98 R C 2.311 178.637 176.300 0.044 0.000 1.120 98 R CA 0.853 57.080 56.100 0.211 0.000 0.967 98 R CB -0.205 30.237 30.300 0.237 0.000 0.862 98 R HN 0.100 nan 8.270 nan 0.000 0.436 99 R N 0.521 120.999 120.500 -0.037 0.000 2.096 99 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 99 R C 2.298 178.529 176.300 -0.115 0.000 1.127 99 R CA 1.508 57.569 56.100 -0.065 0.000 0.968 99 R CB -0.321 29.927 30.300 -0.086 0.000 0.861 99 R HN 0.196 nan 8.270 nan 0.000 0.440 100 A N 0.114 122.788 122.820 -0.244 0.000 1.874 100 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 100 A C 1.436 178.895 177.584 -0.208 0.000 1.189 100 A CA 0.993 52.849 52.037 -0.303 0.000 0.615 100 A CB -0.248 18.428 19.000 -0.539 0.000 0.830 100 A HN 0.256 nan 8.150 nan 0.000 0.443 101 Y N -3.066 117.019 120.300 -0.360 0.000 2.524 101 Y HA 0.204 4.754 4.550 -0.000 0.000 0.270 101 Y C 0.543 176.114 175.900 -0.548 0.000 1.094 101 Y CA -0.270 57.451 58.100 -0.632 0.000 1.276 101 Y CB -0.006 37.665 38.460 -1.315 0.000 1.130 101 Y HN 0.392 nan 8.280 nan 0.000 0.536 102 Y N -0.967 119.433 120.300 0.167 0.000 2.715 102 Y HA 0.534 5.083 4.550 -0.000 0.000 0.255 102 Y C 1.461 177.396 175.900 0.060 0.000 1.139 102 Y CA -0.987 57.177 58.100 0.108 0.000 1.151 102 Y CB 0.672 39.196 38.460 0.106 0.000 1.201 102 Y HN 0.121 nan 8.280 nan 0.000 0.556 103 G N 0.498 109.374 108.800 0.127 0.000 2.153 103 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 103 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 103 G C -0.045 174.890 174.900 0.059 0.000 0.994 103 G CA -0.047 45.102 45.100 0.082 0.000 0.698 103 G HN 0.454 nan 8.290 nan 0.000 0.521 104 E N 2.031 122.265 120.200 0.056 0.000 1.941 104 E HA 0.344 4.694 4.350 -0.000 0.000 0.275 104 E C 1.215 177.817 176.600 0.004 0.000 1.113 104 E CA 0.320 56.738 56.400 0.030 0.000 0.878 104 E CB 0.354 30.078 29.700 0.041 0.000 1.070 104 E HN 0.539 nan 8.360 nan 0.000 0.399 105 T N 0.384 114.938 114.554 0.001 0.000 2.754 105 T HA 0.064 4.413 4.350 -0.000 0.000 0.286 105 T C 1.213 175.903 174.700 -0.016 0.000 0.997 105 T CA -0.715 61.381 62.100 -0.007 0.000 0.982 105 T CB 0.702 69.569 68.868 -0.003 0.000 1.027 105 T HN 0.166 nan 8.240 nan 0.000 0.529 106 N N 0.747 119.435 118.700 -0.019 0.000 2.137 106 N HA -0.112 4.628 4.740 -0.000 0.000 0.190 106 N C 1.724 177.221 175.510 -0.022 0.000 1.017 106 N CA 1.411 54.446 53.050 -0.025 0.000 0.859 106 N CB -0.485 37.987 38.487 -0.026 0.000 1.002 106 N HN 0.676 nan 8.380 nan 0.000 0.428 107 E N 0.441 120.632 120.200 -0.015 0.000 2.076 107 E HA 0.097 4.447 4.350 -0.000 0.000 0.190 107 E C 2.120 178.708 176.600 -0.021 0.000 0.979 107 E CA 0.259 56.651 56.400 -0.013 0.000 0.807 107 E CB -0.204 29.493 29.700 -0.006 0.000 0.761 107 E HN 0.324 nan 8.360 nan 0.000 0.454 108 I N 0.138 120.697 120.570 -0.019 0.000 2.163 108 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 108 I C 2.032 178.128 176.117 -0.035 0.000 1.085 108 I CA 0.832 62.117 61.300 -0.025 0.000 1.347 108 I CB -0.235 37.757 38.000 -0.013 0.000 1.044 108 I HN 0.008 nan 8.210 nan 0.000 0.408 109 V N 1.019 120.914 119.914 -0.032 0.000 2.287 109 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 109 V C 2.730 178.790 176.094 -0.056 0.000 1.053 109 V CA 2.091 64.366 62.300 -0.041 0.000 1.027 109 V CB -1.130 30.671 31.823 -0.037 0.000 0.646 109 V HN 0.521 nan 8.190 nan 0.000 0.447 110 A N -0.051 122.739 122.820 -0.050 0.000 1.883 110 A HA -0.294 4.025 4.320 -0.000 0.000 0.217 110 A C 2.006 179.552 177.584 -0.063 0.000 1.186 110 A CA 2.256 54.260 52.037 -0.055 0.000 0.624 110 A CB -0.720 18.261 19.000 -0.033 0.000 0.822 110 A HN 0.561 nan 8.150 nan 0.000 0.444 111 D N -0.342 120.025 120.400 -0.054 0.000 2.097 111 D HA -0.116 4.524 4.640 -0.000 0.000 0.195 111 D C 1.982 178.233 176.300 -0.082 0.000 0.989 111 D CA 1.411 55.375 54.000 -0.060 0.000 0.827 111 D CB -0.289 40.480 40.800 -0.051 0.000 0.966 111 D HN 0.505 nan 8.370 nan 0.000 0.456 112 K N 0.441 120.788 120.400 -0.088 0.000 2.009 112 K HA -0.097 4.223 4.320 -0.000 0.000 0.210 112 K C 2.249 178.771 176.600 -0.129 0.000 1.049 112 K CA 0.769 56.989 56.287 -0.112 0.000 0.929 112 K CB -0.313 32.128 32.500 -0.099 0.000 0.714 112 K HN -0.015 nan 8.250 nan 0.000 0.440 113 V N 1.587 121.430 119.914 -0.119 0.000 2.252 113 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 113 V C 2.423 178.431 176.094 -0.144 0.000 1.056 113 V CA 2.208 64.425 62.300 -0.138 0.000 1.022 113 V CB -0.839 30.897 31.823 -0.146 0.000 0.641 113 V HN 0.416 nan 8.190 nan 0.000 0.445 114 A N -0.241 122.504 122.820 -0.124 0.000 1.902 114 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 114 A C 2.401 179.931 177.584 -0.090 0.000 1.181 114 A CA 2.192 54.165 52.037 -0.107 0.000 0.623 114 A CB -0.774 18.179 19.000 -0.078 0.000 0.818 114 A HN 0.610 nan 8.150 nan 0.000 0.443 115 A N -0.323 122.440 122.820 -0.095 0.000 1.930 115 A HA 0.224 4.544 4.320 -0.000 0.000 0.217 115 A C 2.471 179.997 177.584 -0.097 0.000 1.175 115 A CA 1.902 53.886 52.037 -0.089 0.000 0.627 115 A CB -0.879 18.059 19.000 -0.103 0.000 0.815 115 A HN 0.988 nan 8.150 nan 0.000 0.443 116 A N -0.450 122.279 122.820 -0.152 0.000 1.898 116 A HA 0.043 4.362 4.320 -0.000 0.000 0.216 116 A C 2.205 179.788 177.584 -0.001 0.000 1.181 116 A CA 1.658 53.579 52.037 -0.193 0.000 0.620 116 A CB -0.929 17.874 19.000 -0.328 0.000 0.819 116 A HN 0.376 nan 8.150 nan 0.000 0.442 117 V N 0.117 120.000 119.914 -0.051 0.000 2.287 117 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 117 V C 3.049 179.138 176.094 -0.007 0.000 1.053 117 V CA 2.012 64.288 62.300 -0.041 0.000 1.027 117 V CB -1.375 30.381 31.823 -0.111 0.000 0.646 117 V HN 0.603 nan 8.190 nan 0.000 0.447 118 A N -0.625 122.186 122.820 -0.015 0.000 1.978 118 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 118 A C 2.485 180.088 177.584 0.032 0.000 1.170 118 A CA 2.209 54.245 52.037 -0.000 0.000 0.636 118 A CB -0.624 18.370 19.000 -0.010 0.000 0.810 118 A HN 0.513 nan 8.150 nan 0.000 0.448 119 S N -2.066 113.680 115.700 0.076 0.000 2.527 119 S HA 0.314 4.784 4.470 -0.000 0.000 0.222 119 S C 1.273 175.972 174.600 0.164 0.000 0.985 119 S CA 1.386 59.672 58.200 0.144 0.000 0.921 119 S CB -0.218 63.106 63.200 0.206 0.000 0.772 119 S HN 1.805 nan 8.310 nan 0.000 0.529 120 G N -0.062 108.812 108.800 0.124 0.000 2.168 120 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.197 120 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.197 120 G C -0.114 174.742 174.900 -0.074 0.000 0.997 120 G CA -0.336 44.765 45.100 0.003 0.000 0.658 120 G HN 0.389 nan 8.290 nan 0.000 0.513 121 F N 1.551 121.428 119.950 -0.121 0.000 2.399 121 F HA 0.654 5.181 4.527 -0.000 0.000 0.342 121 F C 1.247 176.856 175.800 -0.317 0.000 1.106 121 F CA -0.479 57.413 58.000 -0.180 0.000 1.196 121 F CB 0.797 39.723 39.000 -0.124 0.000 1.163 121 F HN -0.082 nan 8.300 nan 0.000 0.547 122 M N 3.569 122.906 119.600 -0.438 0.000 2.185 122 M HA 0.272 4.752 4.480 -0.000 0.000 0.357 122 M C -0.748 175.279 176.300 -0.456 0.000 1.260 122 M CA -0.251 54.584 55.300 -0.775 0.000 1.124 122 M CB 0.828 32.219 32.600 -2.015 0.000 1.600 122 M HN 0.157 nan 8.290 nan 0.000 0.467 123 V N 5.618 125.363 119.914 -0.281 0.000 2.487 123 V HA 0.467 4.586 4.120 -0.000 0.000 0.298 123 V C -0.072 175.998 176.094 -0.040 0.000 1.028 123 V CA -0.631 61.608 62.300 -0.101 0.000 0.860 123 V CB 2.066 33.822 31.823 -0.112 0.000 0.991 123 V HN 0.682 nan 8.190 nan 0.000 0.427 124 I N 4.530 125.138 120.570 0.062 0.000 2.307 124 I HA 0.550 4.720 4.170 -0.000 0.000 0.287 124 I C 0.615 176.757 176.117 0.042 0.000 1.054 124 I CA -0.160 61.196 61.300 0.092 0.000 1.218 124 I CB 1.184 39.286 38.000 0.170 0.000 1.398 124 I HN 0.689 nan 8.210 nan 0.000 0.475 125 A N 6.312 129.135 122.820 0.005 0.000 2.260 125 A HA 0.538 4.857 4.320 -0.000 0.000 0.308 125 A C -0.347 177.233 177.584 -0.008 0.000 1.254 125 A CA -0.364 51.660 52.037 -0.022 0.000 0.874 125 A CB 0.305 19.264 19.000 -0.068 0.000 1.153 125 A HN 0.766 nan 8.150 nan 0.000 0.527 126 C N 3.514 122.803 119.300 -0.018 0.000 2.341 126 C HA 0.746 5.206 4.460 -0.000 0.000 0.338 126 C C 0.383 175.335 174.990 -0.062 0.000 1.257 126 C CA -0.466 58.525 59.018 -0.045 0.000 1.883 126 C CB -0.774 26.919 27.740 -0.078 0.000 2.334 126 C HN 0.767 nan 8.230 nan 0.000 0.524 127 I N 0.532 121.071 120.570 -0.053 0.000 3.074 127 I HA 1.030 5.200 4.170 -0.000 0.000 0.310 127 I C -0.213 175.887 176.117 -0.028 0.000 1.153 127 I CA -0.511 60.771 61.300 -0.030 0.000 0.993 127 I CB 2.362 40.364 38.000 0.004 0.000 1.237 127 I HN 0.827 nan 8.210 nan 0.000 0.443 128 G N 2.494 111.293 108.800 -0.001 0.000 2.386 128 G HA2 0.335 4.295 3.960 -0.000 0.000 0.302 128 G HA3 0.335 4.295 3.960 -0.000 0.000 0.302 128 G C -1.911 173.008 174.900 0.032 0.000 1.629 128 G CA -0.674 44.411 45.100 -0.025 0.000 0.917 128 G HN 0.993 nan 8.290 nan 0.000 0.676 129 E N 0.313 120.600 120.200 0.145 0.000 2.222 129 E HA 0.668 5.017 4.350 -0.000 0.000 0.272 129 E C 0.655 177.383 176.600 0.214 0.000 0.982 129 E CA -0.104 56.392 56.400 0.161 0.000 0.842 129 E CB 1.339 31.156 29.700 0.196 0.000 1.144 129 E HN 0.831 nan 8.360 nan 0.000 0.397 130 T N -0.291 114.346 114.554 0.139 0.000 2.698 130 T HA 0.092 4.442 4.350 -0.000 0.000 0.295 130 T C 1.296 176.073 174.700 0.128 0.000 1.007 130 T CA -0.312 61.880 62.100 0.154 0.000 0.980 130 T CB 0.494 69.395 68.868 0.054 0.000 1.036 130 T HN 0.458 nan 8.240 nan 0.000 0.526 131 L N 0.392 121.651 121.223 0.061 0.000 2.005 131 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 131 L C 2.839 179.603 176.870 -0.177 0.000 1.072 131 L CA 1.711 56.446 54.840 -0.174 0.000 0.744 131 L CB -1.080 40.951 42.059 -0.046 0.000 0.895 131 L HN 0.683 nan 8.230 nan 0.000 0.433 132 Q N 0.164 119.918 119.800 -0.077 0.000 2.096 132 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 132 Q C 2.150 178.110 176.000 -0.067 0.000 0.982 132 Q CA 2.168 57.932 55.803 -0.066 0.000 0.850 132 Q CB -0.276 28.442 28.738 -0.033 0.000 0.901 132 Q HN 0.613 nan 8.270 nan 0.000 0.422 133 E N -0.425 119.748 120.200 -0.045 0.000 2.085 133 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 133 E C 2.042 178.611 176.600 -0.051 0.000 0.994 133 E CA 1.108 57.492 56.400 -0.027 0.000 0.801 133 E CB -0.143 29.562 29.700 0.009 0.000 0.743 133 E HN 0.231 nan 8.360 nan 0.000 0.453 134 R N 1.263 121.697 120.500 -0.110 0.000 2.066 134 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 134 R C 1.930 178.126 176.300 -0.172 0.000 1.131 134 R CA 1.563 57.564 56.100 -0.164 0.000 0.955 134 R CB 0.007 30.071 30.300 -0.393 0.000 0.851 134 R HN 0.124 nan 8.270 nan 0.000 0.432 135 E N 0.059 120.137 120.200 -0.203 0.000 2.265 135 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 135 E C 1.562 178.106 176.600 -0.093 0.000 0.996 135 E CA 1.436 57.742 56.400 -0.156 0.000 0.832 135 E CB 0.102 29.712 29.700 -0.149 0.000 0.756 135 E HN 0.483 nan 8.360 nan 0.000 0.491 136 S N -1.224 114.432 115.700 -0.074 0.000 2.556 136 S HA 0.235 4.705 4.470 -0.000 0.000 0.216 136 S C 1.429 176.007 174.600 -0.036 0.000 0.970 136 S CA 0.223 58.395 58.200 -0.047 0.000 0.912 136 S CB 0.846 64.025 63.200 -0.036 0.000 0.790 136 S HN 0.308 nan 8.310 nan 0.000 0.504 137 G N 1.520 110.295 108.800 -0.041 0.000 2.131 137 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.223 137 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.223 137 G C 0.424 175.318 174.900 -0.010 0.000 0.990 137 G CA -0.033 45.052 45.100 -0.025 0.000 0.671 137 G HN 0.511 nan 8.290 nan 0.000 0.521 138 R N 0.003 120.497 120.500 -0.009 0.000 2.633 138 R HA 0.275 4.615 4.340 -0.000 0.000 0.348 138 R C 2.034 178.345 176.300 0.018 0.000 1.100 138 R CA 0.487 56.589 56.100 0.002 0.000 1.068 138 R CB -0.028 30.271 30.300 -0.002 0.000 1.351 138 R HN 0.287 nan 8.270 nan 0.000 0.575 139 T N 0.742 115.315 114.554 0.032 0.000 2.665 139 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 139 T C 1.985 176.713 174.700 0.047 0.000 1.035 139 T CA 1.925 64.069 62.100 0.074 0.000 1.151 139 T CB -0.043 68.888 68.868 0.104 0.000 0.862 139 T HN 0.429 nan 8.240 nan 0.000 0.438 140 A N 0.761 123.594 122.820 0.023 0.000 1.873 140 A HA -0.015 4.304 4.320 -0.000 0.000 0.215 140 A C 2.618 180.194 177.584 -0.013 0.000 1.186 140 A CA 1.326 53.365 52.037 0.003 0.000 0.616 140 A CB -0.977 18.029 19.000 0.011 0.000 0.823 140 A HN 0.350 nan 8.150 nan 0.000 0.442 141 V N -0.326 119.586 119.914 -0.003 0.000 2.287 141 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 141 V C 2.584 178.662 176.094 -0.026 0.000 1.053 141 V CA 2.092 64.386 62.300 -0.010 0.000 1.027 141 V CB -0.856 30.967 31.823 0.000 0.000 0.646 141 V HN 0.369 nan 8.190 nan 0.000 0.447 142 V N 0.374 120.281 119.914 -0.011 0.000 2.237 142 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 142 V C 2.581 178.656 176.094 -0.031 0.000 1.046 142 V CA 2.281 64.575 62.300 -0.010 0.000 1.007 142 V CB -0.506 31.327 31.823 0.018 0.000 0.638 142 V HN 0.546 nan 8.190 nan 0.000 0.445 143 V N -1.087 118.816 119.914 -0.018 0.000 2.548 143 V HA -0.118 4.002 4.120 -0.000 0.000 0.249 143 V C 2.085 178.076 176.094 -0.172 0.000 1.055 143 V CA 1.738 64.013 62.300 -0.040 0.000 1.065 143 V CB -0.550 31.302 31.823 0.049 0.000 0.681 143 V HN 0.467 nan 8.190 nan 0.000 0.462 144 L N 0.417 121.506 121.223 -0.224 0.000 2.156 144 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 144 L C 2.780 179.390 176.870 -0.432 0.000 1.095 144 L CA 1.822 56.386 54.840 -0.461 0.000 0.770 144 L CB -1.123 40.705 42.059 -0.386 0.000 0.914 144 L HN 0.339 nan 8.230 nan 0.000 0.439 145 T N -0.649 113.780 114.554 -0.208 0.000 2.746 145 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 145 T C 1.918 176.534 174.700 -0.140 0.000 1.039 145 T CA 1.326 63.347 62.100 -0.132 0.000 1.142 145 T CB -0.137 68.693 68.868 -0.063 0.000 0.866 145 T HN 0.379 nan 8.240 nan 0.000 0.444 146 Q N 0.115 119.832 119.800 -0.138 0.000 2.050 146 Q HA 0.026 4.366 4.340 -0.000 0.000 0.202 146 Q C 2.366 178.280 176.000 -0.143 0.000 0.980 146 Q CA 1.234 56.971 55.803 -0.110 0.000 0.840 146 Q CB -0.266 28.424 28.738 -0.081 0.000 0.898 146 Q HN 0.474 nan 8.270 nan 0.000 0.424 147 I N 0.210 120.631 120.570 -0.248 0.000 2.439 147 I HA -0.205 3.964 4.170 -0.000 0.000 0.251 147 I C 2.086 178.027 176.117 -0.292 0.000 1.139 147 I CA 0.681 61.823 61.300 -0.263 0.000 1.438 147 I CB -0.087 37.715 38.000 -0.331 0.000 1.085 147 I HN 0.159 nan 8.210 nan 0.000 0.427 148 A N 0.842 123.388 122.820 -0.457 0.000 1.908 148 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 148 A C 2.485 180.110 177.584 0.069 0.000 1.181 148 A CA 1.872 53.856 52.037 -0.088 0.000 0.627 148 A CB -1.023 17.977 19.000 0.001 0.000 0.818 148 A HN 0.541 nan 8.150 nan 0.000 0.445 149 A N -0.090 122.727 122.820 -0.004 0.000 1.883 149 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 149 A C 2.143 179.744 177.584 0.028 0.000 1.186 149 A CA 1.636 53.682 52.037 0.017 0.000 0.624 149 A CB -0.647 18.345 19.000 -0.013 0.000 0.822 149 A HN 0.515 nan 8.150 nan 0.000 0.444 150 I N -0.280 120.296 120.570 0.011 0.000 2.127 150 I HA -0.310 3.859 4.170 -0.000 0.000 0.241 150 I C 3.011 179.164 176.117 0.061 0.000 1.075 150 I CA 1.222 62.518 61.300 -0.007 0.000 1.334 150 I CB -0.403 37.566 38.000 -0.051 0.000 1.040 150 I HN 0.360 nan 8.210 nan 0.000 0.405 151 A N 0.529 123.500 122.820 0.251 0.000 1.940 151 A HA -0.298 4.021 4.320 -0.000 0.000 0.219 151 A C 2.345 180.112 177.584 0.304 0.000 1.176 151 A CA 2.090 54.423 52.037 0.494 0.000 0.631 151 A CB -0.654 18.831 19.000 0.808 0.000 0.814 151 A HN 0.398 nan 8.150 nan 0.000 0.446 152 K N -0.739 119.789 120.400 0.214 0.000 2.160 152 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 152 K C 0.880 177.535 176.600 0.091 0.000 1.047 152 K CA 1.530 57.901 56.287 0.140 0.000 0.930 152 K CB 0.019 32.580 32.500 0.102 0.000 0.720 152 K HN 0.162 nan 8.250 nan 0.000 0.450 153 K N 0.246 120.682 120.400 0.060 0.000 2.387 153 K HA 0.228 4.548 4.320 -0.000 0.000 0.198 153 K C 0.006 176.607 176.600 0.002 0.000 1.022 153 K CA 0.169 56.466 56.287 0.018 0.000 1.128 153 K CB 0.324 32.815 32.500 -0.014 0.000 0.853 153 K HN 0.161 nan 8.250 nan 0.000 0.523 154 L N 0.424 121.668 121.223 0.035 0.000 2.323 154 L HA 0.436 4.776 4.340 -0.000 0.000 0.265 154 L C 0.122 177.060 176.870 0.113 0.000 1.012 154 L CA -1.002 53.840 54.840 0.003 0.000 0.820 154 L CB 1.767 43.736 42.059 -0.152 0.000 1.334 154 L HN -0.249 nan 8.230 nan 0.000 0.427 155 K N 0.675 121.135 120.400 0.100 0.000 2.221 155 K HA 0.275 4.595 4.320 -0.000 0.000 0.243 155 K C 0.356 177.116 176.600 0.266 0.000 0.968 155 K CA -0.698 55.680 56.287 0.151 0.000 0.846 155 K CB 2.354 34.904 32.500 0.083 0.000 1.141 155 K HN 0.449 nan 8.250 nan 0.000 0.434 156 K N 1.322 121.866 120.400 0.240 0.000 2.034 156 K HA -0.233 4.086 4.320 -0.000 0.000 0.214 156 K C 1.651 178.419 176.600 0.279 0.000 1.051 156 K CA 2.125 58.567 56.287 0.257 0.000 0.931 156 K CB -0.181 32.373 32.500 0.090 0.000 0.715 156 K HN 0.644 nan 8.250 nan 0.000 0.446 157 A N 1.295 124.210 122.820 0.157 0.000 2.024 157 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 157 A C 1.527 179.176 177.584 0.109 0.000 1.164 157 A CA 1.989 54.093 52.037 0.112 0.000 0.643 157 A CB -0.475 18.563 19.000 0.063 0.000 0.806 157 A HN 0.460 nan 8.150 nan 0.000 0.451 158 D N -1.140 119.319 120.400 0.098 0.000 2.219 158 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 158 D C 1.364 177.621 176.300 -0.073 0.000 0.970 158 D CA 0.795 54.779 54.000 -0.026 0.000 0.851 158 D CB -0.390 40.336 40.800 -0.123 0.000 0.943 158 D HN 0.758 nan 8.370 nan 0.000 0.488 159 W N 1.740 123.041 121.300 0.001 0.000 2.468 159 W HA -0.013 4.647 4.660 -0.000 0.000 0.262 159 W C 2.402 178.917 176.519 -0.006 0.000 1.241 159 W CA 0.813 58.160 57.345 0.005 0.000 1.232 159 W CB -0.375 29.096 29.460 0.017 0.000 1.124 159 W HN -0.059 nan 8.180 nan 0.000 0.597 160 A N 0.213 123.125 122.820 0.154 0.000 2.019 160 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 160 A C 1.779 179.365 177.584 0.004 0.000 1.164 160 A CA 1.218 53.302 52.037 0.078 0.000 0.644 160 A CB -0.291 18.740 19.000 0.052 0.000 0.805 160 A HN 0.117 nan 8.150 nan 0.000 0.449 161 K N -0.249 120.120 120.400 -0.051 0.000 2.498 161 K HA 0.352 4.672 4.320 -0.000 0.000 0.207 161 K C -0.814 175.681 176.600 -0.176 0.000 1.033 161 K CA 0.085 56.286 56.287 -0.142 0.000 1.138 161 K CB 0.689 33.102 32.500 -0.145 0.000 0.860 161 K HN 0.242 nan 8.250 nan 0.000 0.490 162 V N 1.210 121.057 119.914 -0.111 0.000 2.604 162 V HA 0.413 4.533 4.120 -0.000 0.000 0.305 162 V C -0.342 175.751 176.094 -0.002 0.000 1.043 162 V CA -0.956 61.269 62.300 -0.125 0.000 0.888 162 V CB 2.422 34.072 31.823 -0.290 0.000 0.995 162 V HN -0.175 nan 8.190 nan 0.000 0.429 163 V N 5.114 125.031 119.914 0.005 0.000 2.638 163 V HA 0.525 4.645 4.120 -0.000 0.000 0.306 163 V C -0.667 175.471 176.094 0.073 0.000 1.052 163 V CA -0.588 61.760 62.300 0.080 0.000 0.885 163 V CB 2.143 34.044 31.823 0.130 0.000 0.999 163 V HN 0.592 nan 8.190 nan 0.000 0.424 164 I N 3.581 124.208 120.570 0.095 0.000 2.359 164 I HA 0.628 4.798 4.170 -0.000 0.000 0.294 164 I C 0.492 176.641 176.117 0.053 0.000 0.987 164 I CA -0.317 61.025 61.300 0.070 0.000 1.225 164 I CB 1.534 39.586 38.000 0.086 0.000 1.366 164 I HN 0.737 nan 8.210 nan 0.000 0.466 165 A N 7.097 129.942 122.820 0.042 0.000 2.258 165 A HA 0.407 4.727 4.320 -0.000 0.000 0.316 165 A C -1.062 176.532 177.584 0.017 0.000 1.279 165 A CA -0.480 51.578 52.037 0.036 0.000 0.876 165 A CB 0.350 19.370 19.000 0.034 0.000 1.170 165 A HN 0.564 nan 8.150 nan 0.000 0.520 166 Y N 2.073 122.307 120.300 -0.111 0.000 2.383 166 Y HA 0.431 4.980 4.550 -0.000 0.000 0.344 166 Y C 0.090 175.907 175.900 -0.138 0.000 0.986 166 Y CA -0.308 57.724 58.100 -0.113 0.000 1.175 166 Y CB 0.785 39.163 38.460 -0.137 0.000 1.152 166 Y HN 0.669 nan 8.280 nan 0.000 0.511 167 E N 9.502 129.271 120.200 -0.719 0.000 2.437 167 E HA 0.265 4.615 4.350 -0.000 0.000 0.238 167 E C -2.807 173.308 176.600 -0.809 0.000 0.969 167 E CA -2.451 53.534 56.400 -0.692 0.000 0.759 167 E CB 1.133 30.561 29.700 -0.453 0.000 1.283 167 E HN 0.430 nan 8.360 nan 0.000 0.416 168 P HA 0.023 nan 4.420 nan 0.000 0.274 168 P C 1.110 178.036 177.300 -0.623 0.000 1.291 168 P CA -0.078 62.572 63.100 -0.749 0.000 0.815 168 P CB 1.224 32.393 31.700 -0.885 0.000 0.897 169 V N 3.344 123.099 119.914 -0.265 0.000 2.439 169 V HA -0.183 3.937 4.120 -0.000 0.000 0.253 169 V C 1.617 177.688 176.094 -0.039 0.000 1.074 169 V CA 1.352 63.566 62.300 -0.145 0.000 1.076 169 V CB -1.226 30.567 31.823 -0.049 0.000 0.664 169 V HN 0.586 nan 8.190 nan 0.000 0.461 178 L N 4.153 125.413 121.223 0.062 0.000 2.601 178 L HA 0.114 4.454 4.340 -0.000 0.000 0.277 178 L C 1.288 178.173 176.870 0.025 0.000 1.219 178 L CA 0.812 55.702 54.840 0.083 0.000 0.915 178 L CB 0.770 42.875 42.059 0.077 0.000 1.160 178 L HN 1.004 nan 8.230 nan 0.000 0.494 179 T N 1.546 116.133 114.554 0.055 0.000 2.903 179 T HA 0.078 4.427 4.350 -0.000 0.000 0.314 179 T C -1.584 173.086 174.700 -0.050 0.000 1.078 179 T CA -1.326 60.781 62.100 0.011 0.000 1.114 179 T CB 0.601 69.489 68.868 0.033 0.000 0.987 179 T HN 0.383 nan 8.240 nan 0.000 0.548 180 P HA -0.141 nan 4.420 nan 0.000 0.217 180 P C 1.731 178.974 177.300 -0.095 0.000 1.151 180 P CA 1.167 64.199 63.100 -0.114 0.000 0.849 180 P CB 0.028 31.682 31.700 -0.076 0.000 0.787 181 Q N -0.758 119.015 119.800 -0.045 0.000 2.050 181 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 181 Q C 2.369 178.369 176.000 0.001 0.000 0.980 181 Q CA 1.652 57.442 55.803 -0.023 0.000 0.840 181 Q CB -0.625 28.111 28.738 -0.003 0.000 0.898 181 Q HN 0.375 nan 8.270 nan 0.000 0.424 182 Q N -0.779 119.043 119.800 0.037 0.000 2.119 182 Q HA -0.098 4.241 4.340 -0.000 0.000 0.201 182 Q C 2.043 178.109 176.000 0.110 0.000 0.972 182 Q CA 1.132 56.998 55.803 0.105 0.000 0.847 182 Q CB -0.147 28.709 28.738 0.196 0.000 0.903 182 Q HN 0.424 nan 8.270 nan 0.000 0.433 183 A N 0.790 123.622 122.820 0.021 0.000 1.873 183 A HA -0.268 4.052 4.320 -0.000 0.000 0.215 183 A C 2.044 179.580 177.584 -0.080 0.000 1.186 183 A CA 1.678 53.703 52.037 -0.020 0.000 0.616 183 A CB -0.610 18.130 19.000 -0.435 0.000 0.823 183 A HN 0.273 nan 8.150 nan 0.000 0.442 184 Q N 0.343 120.059 119.800 -0.139 0.000 2.077 184 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 184 Q C 1.783 177.768 176.000 -0.024 0.000 0.989 184 Q CA 2.537 58.272 55.803 -0.113 0.000 0.853 184 Q CB -0.552 28.127 28.738 -0.099 0.000 0.907 184 Q HN 0.744 nan 8.270 nan 0.000 0.418 185 E N -0.557 119.639 120.200 -0.007 0.000 2.085 185 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 185 E C 1.857 178.447 176.600 -0.016 0.000 0.994 185 E CA 1.146 57.548 56.400 0.003 0.000 0.801 185 E CB -0.283 29.429 29.700 0.021 0.000 0.743 185 E HN 0.524 nan 8.360 nan 0.000 0.453 186 A N 0.814 123.608 122.820 -0.044 0.000 1.898 186 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 186 A C 1.832 179.289 177.584 -0.211 0.000 1.181 186 A CA 1.353 53.239 52.037 -0.252 0.000 0.620 186 A CB -0.747 17.843 19.000 -0.684 0.000 0.819 186 A HN 0.321 nan 8.150 nan 0.000 0.442 187 H N -0.805 118.136 119.070 -0.215 0.000 2.387 187 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 187 H C 2.550 177.835 175.328 -0.072 0.000 1.090 187 H CA 1.025 57.005 56.048 -0.112 0.000 1.332 187 H CB 0.007 29.742 29.762 -0.044 0.000 1.386 187 H HN 0.566 nan 8.280 nan 0.000 0.516 188 A N 1.226 124.083 122.820 0.061 0.000 1.898 188 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 188 A C 2.417 180.010 177.584 0.015 0.000 1.181 188 A CA 1.048 53.101 52.037 0.025 0.000 0.620 188 A CB -0.702 18.303 19.000 0.008 0.000 0.819 188 A HN 0.300 nan 8.150 nan 0.000 0.442 189 L N 0.010 121.231 121.223 -0.003 0.000 2.042 189 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 189 L C 2.237 179.128 176.870 0.035 0.000 1.076 189 L CA 1.891 56.735 54.840 0.006 0.000 0.749 189 L CB -0.341 41.701 42.059 -0.028 0.000 0.893 189 L HN 0.446 nan 8.230 nan 0.000 0.432 190 I N -0.880 119.680 120.570 -0.016 0.000 2.179 190 I HA -0.293 3.876 4.170 -0.000 0.000 0.242 190 I C 2.752 178.927 176.117 0.097 0.000 1.088 190 I CA 1.495 62.802 61.300 0.012 0.000 1.357 190 I CB -0.388 37.565 38.000 -0.078 0.000 1.051 190 I HN 0.255 nan 8.210 nan 0.000 0.409 191 R N 0.310 120.841 120.500 0.051 0.000 2.096 191 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 191 R C 2.551 178.872 176.300 0.035 0.000 1.127 191 R CA 1.694 57.819 56.100 0.042 0.000 0.968 191 R CB -0.201 30.113 30.300 0.022 0.000 0.861 191 R HN 0.233 nan 8.270 nan 0.000 0.440 192 S N -0.329 115.398 115.700 0.046 0.000 2.359 192 S HA -0.208 4.261 4.470 -0.000 0.000 0.224 192 S C 1.552 176.174 174.600 0.037 0.000 1.035 192 S CA 1.448 59.664 58.200 0.027 0.000 1.018 192 S CB -0.390 62.831 63.200 0.036 0.000 0.876 192 S HN 0.610 nan 8.310 nan 0.000 0.448 193 W N 1.695 122.955 121.300 -0.067 0.000 2.355 193 W HA -0.134 4.526 4.660 -0.000 0.000 0.309 193 W C 2.029 178.479 176.519 -0.114 0.000 1.206 193 W CA 1.718 59.022 57.345 -0.069 0.000 1.284 193 W CB -0.638 28.794 29.460 -0.047 0.000 1.145 193 W HN 0.110 nan 8.180 nan 0.000 0.502 194 V N 0.029 120.039 119.914 0.160 0.000 2.287 194 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 194 V C 2.465 178.366 176.094 -0.321 0.000 1.053 194 V CA 2.197 64.414 62.300 -0.137 0.000 1.027 194 V CB -1.569 30.192 31.823 -0.103 0.000 0.646 194 V HN 0.340 nan 8.190 nan 0.000 0.447 195 S N -0.629 114.949 115.700 -0.204 0.000 2.374 195 S HA -0.260 4.210 4.470 -0.000 0.000 0.227 195 S C 2.296 176.744 174.600 -0.253 0.000 1.037 195 S CA 2.274 60.356 58.200 -0.196 0.000 1.024 195 S CB -0.379 62.748 63.200 -0.122 0.000 0.861 195 S HN 0.604 nan 8.310 nan 0.000 0.456 196 S N -0.236 115.281 115.700 -0.306 0.000 2.395 196 S HA 0.072 4.542 4.470 -0.000 0.000 0.225 196 S C 1.998 176.340 174.600 -0.431 0.000 1.027 196 S CA 0.841 58.846 58.200 -0.325 0.000 0.965 196 S CB -0.270 62.741 63.200 -0.314 0.000 0.812 196 S HN 0.399 nan 8.310 nan 0.000 0.482 197 K N 0.472 120.477 120.400 -0.659 0.000 2.168 197 K HA 0.191 4.510 4.320 -0.000 0.000 0.201 197 K C 1.678 177.997 176.600 -0.468 0.000 1.049 197 K CA 0.666 56.539 56.287 -0.689 0.000 0.974 197 K CB -0.033 31.709 32.500 -1.263 0.000 0.792 197 K HN 0.386 nan 8.250 nan 0.000 0.463 198 I N -0.656 119.616 120.570 -0.496 0.000 3.526 198 I HA 0.196 4.366 4.170 -0.000 0.000 0.294 198 I C 0.886 176.822 176.117 -0.301 0.000 1.229 198 I CA 0.478 61.520 61.300 -0.430 0.000 1.408 198 I CB -0.304 37.240 38.000 -0.761 0.000 1.127 198 I HN 0.139 nan 8.210 nan 0.000 0.439 199 G N 0.556 109.190 108.800 -0.277 0.000 2.435 199 G HA2 0.199 4.159 3.960 -0.000 0.000 0.603 199 G HA3 0.199 4.159 3.960 -0.000 0.000 0.603 199 G C 0.410 175.208 174.900 -0.170 0.000 1.496 199 G CA -0.275 44.712 45.100 -0.189 0.000 0.896 199 G HN 0.171 nan 8.290 nan 0.000 0.657 200 A N 0.663 123.409 122.820 -0.124 0.000 2.019 200 A HA 0.075 4.395 4.320 -0.000 0.000 0.219 200 A C 2.137 179.675 177.584 -0.076 0.000 1.164 200 A CA 2.519 54.498 52.037 -0.096 0.000 0.644 200 A CB -0.406 18.549 19.000 -0.075 0.000 0.805 200 A HN 1.131 nan 8.150 nan 0.000 0.449 201 D N 0.058 120.417 120.400 -0.070 0.000 2.103 201 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 201 D C 1.751 178.026 176.300 -0.042 0.000 0.978 201 D CA 1.527 55.500 54.000 -0.046 0.000 0.829 201 D CB -1.104 39.675 40.800 -0.035 0.000 0.981 201 D HN 0.211 nan 8.370 nan 0.000 0.464 202 V N 1.308 121.180 119.914 -0.070 0.000 2.343 202 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 202 V C 2.790 178.840 176.094 -0.073 0.000 1.051 202 V CA 1.865 64.123 62.300 -0.071 0.000 1.036 202 V CB -0.907 30.816 31.823 -0.166 0.000 0.654 202 V HN 0.400 nan 8.190 nan 0.000 0.451 203 A N 0.335 123.089 122.820 -0.109 0.000 1.968 203 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 203 A C 2.389 179.957 177.584 -0.027 0.000 1.169 203 A CA 1.607 53.597 52.037 -0.078 0.000 0.638 203 A CB -1.003 17.939 19.000 -0.097 0.000 0.812 203 A HN 0.516 nan 8.150 nan 0.000 0.446 204 G N -0.572 108.212 108.800 -0.027 0.000 2.418 204 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.217 204 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.217 204 G C 1.342 176.249 174.900 0.011 0.000 1.158 204 G CA 0.912 46.006 45.100 -0.009 0.000 0.771 204 G HN 0.439 nan 8.290 nan 0.000 0.545 205 E N -0.434 119.778 120.200 0.020 0.000 2.435 205 E HA 0.075 4.424 4.350 -0.000 0.000 0.195 205 E C 0.776 177.417 176.600 0.068 0.000 1.029 205 E CA -0.323 56.103 56.400 0.044 0.000 0.865 205 E CB -0.026 29.702 29.700 0.047 0.000 0.833 205 E HN 0.367 nan 8.360 nan 0.000 0.510 206 L N 1.892 123.159 121.223 0.072 0.000 2.360 206 L HA 0.137 4.477 4.340 -0.000 0.000 0.276 206 L C -0.283 176.648 176.870 0.101 0.000 1.121 206 L CA -0.204 54.705 54.840 0.114 0.000 0.845 206 L CB 0.548 42.691 42.059 0.140 0.000 1.143 206 L HN -0.288 nan 8.230 nan 0.000 0.452 207 R N 5.934 126.503 120.500 0.115 0.000 2.316 207 R HA 0.455 4.795 4.340 -0.000 0.000 0.314 207 R C -0.818 175.544 176.300 0.103 0.000 1.069 207 R CA 0.253 56.418 56.100 0.109 0.000 0.959 207 R CB 0.190 30.565 30.300 0.125 0.000 0.987 207 R HN 0.611 nan 8.270 nan 0.000 0.446 208 I N 4.877 125.501 120.570 0.090 0.000 2.355 208 I HA 0.269 4.439 4.170 -0.000 0.000 0.288 208 I C -0.374 175.822 176.117 0.132 0.000 0.999 208 I CA -0.532 60.792 61.300 0.039 0.000 1.163 208 I CB 0.954 38.908 38.000 -0.077 0.000 1.316 208 I HN 0.292 nan 8.210 nan 0.000 0.454 209 L N 5.933 127.231 121.223 0.126 0.000 2.309 209 L HA 0.377 4.717 4.340 -0.000 0.000 0.282 209 L C -0.600 176.475 176.870 0.342 0.000 1.036 209 L CA -0.907 54.043 54.840 0.185 0.000 0.806 209 L CB 1.239 43.375 42.059 0.130 0.000 1.220 209 L HN 0.469 nan 8.230 nan 0.000 0.429 210 Y N 1.380 121.851 120.300 0.286 0.000 2.393 210 Y HA 0.382 4.932 4.550 -0.000 0.000 0.338 210 Y C 0.798 176.887 175.900 0.316 0.000 1.029 210 Y CA -0.535 57.803 58.100 0.398 0.000 1.239 210 Y CB 1.372 40.031 38.460 0.331 0.000 1.170 210 Y HN 0.583 nan 8.280 nan 0.000 0.515 211 G N 4.313 112.834 108.800 -0.465 0.000 4.144 211 G HA2 0.351 4.311 3.960 -0.000 0.000 0.297 211 G HA3 0.351 4.311 3.960 -0.000 0.000 0.297 211 G C 0.421 174.920 174.900 -0.668 0.000 1.090 211 G CA 0.096 44.962 45.100 -0.389 0.000 0.870 211 G HN 1.018 nan 8.290 nan 0.000 0.532 212 G N 0.133 108.141 108.800 -1.320 0.000 2.531 212 G HA2 0.364 4.324 3.960 -0.000 0.000 0.253 212 G HA3 0.364 4.324 3.960 -0.000 0.000 0.253 212 G C 0.260 174.991 174.900 -0.282 0.000 1.439 212 G CA -0.074 44.566 45.100 -0.766 0.000 1.056 212 G HN 0.323 nan 8.290 nan 0.000 0.555 213 S N -0.353 115.299 115.700 -0.080 0.000 2.494 213 S HA 0.309 4.779 4.470 -0.000 0.000 0.312 213 S C -0.131 174.512 174.600 0.071 0.000 1.121 213 S CA -0.569 57.631 58.200 0.000 0.000 1.068 213 S CB -0.411 62.786 63.200 -0.004 0.000 1.141 213 S HN 1.037 nan 8.310 nan 0.000 0.527 214 V N 5.591 125.534 119.914 0.049 0.000 2.483 214 V HA 0.803 4.922 4.120 -0.000 0.000 0.295 214 V C -0.647 175.419 176.094 -0.047 0.000 1.035 214 V CA -0.638 61.656 62.300 -0.009 0.000 0.896 214 V CB 1.384 33.147 31.823 -0.099 0.000 0.986 214 V HN 0.988 nan 8.190 nan 0.000 0.447 215 N N 3.983 122.638 118.700 -0.075 0.000 2.629 215 N HA 0.618 5.358 4.740 -0.000 0.000 0.279 215 N C 0.815 176.271 175.510 -0.090 0.000 1.344 215 N CA -0.233 52.788 53.050 -0.049 0.000 0.789 215 N CB 1.374 39.854 38.487 -0.011 0.000 1.508 215 N HN 0.595 nan 8.380 nan 0.000 0.516 216 G N -0.539 108.231 108.800 -0.050 0.000 2.479 216 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 216 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 216 G C 0.858 175.723 174.900 -0.057 0.000 1.115 216 G CA 0.863 45.927 45.100 -0.060 0.000 0.757 216 G HN 0.550 nan 8.290 nan 0.000 0.560 217 K N 0.952 121.328 120.400 -0.041 0.000 2.137 217 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 217 K C 2.022 178.602 176.600 -0.033 0.000 1.052 217 K CA 1.122 57.392 56.287 -0.028 0.000 0.961 217 K CB -0.088 32.404 32.500 -0.012 0.000 0.741 217 K HN 0.448 nan 8.250 nan 0.000 0.452 218 N N 0.146 118.818 118.700 -0.047 0.000 2.299 218 N HA 0.117 4.857 4.740 -0.000 0.000 0.187 218 N C 1.277 176.750 175.510 -0.061 0.000 1.099 218 N CA 0.671 53.697 53.050 -0.040 0.000 0.867 218 N CB 0.105 38.579 38.487 -0.021 0.000 0.974 218 N HN 0.058 nan 8.380 nan 0.000 0.477 219 A N 1.128 123.864 122.820 -0.140 0.000 1.930 219 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 219 A C 2.307 179.928 177.584 0.061 0.000 1.175 219 A CA 1.173 53.059 52.037 -0.252 0.000 0.627 219 A CB -0.527 18.139 19.000 -0.557 0.000 0.815 219 A HN 0.241 nan 8.150 nan 0.000 0.443 220 R N 0.487 121.010 120.500 0.037 0.000 2.080 220 R HA -0.135 4.205 4.340 -0.000 0.000 0.236 220 R C 2.427 178.804 176.300 0.129 0.000 1.137 220 R CA 2.788 58.945 56.100 0.095 0.000 0.943 220 R CB -1.483 28.837 30.300 0.033 0.000 0.846 220 R HN 0.597 nan 8.270 nan 0.000 0.431 221 T N -1.493 113.102 114.554 0.068 0.000 2.915 221 T HA -0.039 4.311 4.350 -0.000 0.000 0.269 221 T C 2.047 176.769 174.700 0.038 0.000 1.071 221 T CA 1.200 63.326 62.100 0.042 0.000 1.132 221 T CB -0.261 68.613 68.868 0.009 0.000 0.878 221 T HN 0.217 nan 8.240 nan 0.000 0.479 222 L N -0.973 120.300 121.223 0.083 0.000 2.056 222 L HA 0.071 4.411 4.340 -0.000 0.000 0.207 222 L C 2.561 179.493 176.870 0.104 0.000 1.078 222 L CA 1.423 56.302 54.840 0.066 0.000 0.749 222 L CB -0.612 41.541 42.059 0.156 0.000 0.901 222 L HN 0.221 nan 8.230 nan 0.000 0.433 223 Y N 0.750 121.163 120.300 0.188 0.000 2.333 223 Y HA -0.240 4.310 4.550 -0.000 0.000 0.290 223 Y C 2.620 178.505 175.900 -0.025 0.000 1.144 223 Y CA 1.205 59.334 58.100 0.048 0.000 1.228 223 Y CB -0.041 38.499 38.460 0.133 0.000 0.985 223 Y HN 0.227 nan 8.280 nan 0.000 0.542 224 Q N 0.171 119.961 119.800 -0.016 0.000 2.291 224 Q HA -0.122 4.218 4.340 -0.000 0.000 0.206 224 Q C 0.329 176.231 176.000 -0.164 0.000 0.976 224 Q CA 0.792 56.551 55.803 -0.074 0.000 0.875 224 Q CB -0.310 28.419 28.738 -0.015 0.000 0.927 224 Q HN 0.528 nan 8.270 nan 0.000 0.450 225 Q N 0.822 120.503 119.800 -0.199 0.000 2.352 225 Q HA 0.042 4.382 4.340 -0.000 0.000 0.260 225 Q C 1.083 176.946 176.000 -0.229 0.000 0.976 225 Q CA 0.022 55.711 55.803 -0.190 0.000 0.881 225 Q CB 0.781 29.400 28.738 -0.199 0.000 1.235 225 Q HN 0.182 nan 8.270 nan 0.000 0.419 226 R N 2.138 122.544 120.500 -0.157 0.000 2.140 226 R HA -0.202 4.138 4.340 -0.000 0.000 0.250 226 R C -0.076 176.143 176.300 -0.135 0.000 1.150 226 R CA 1.854 57.874 56.100 -0.132 0.000 0.966 226 R CB 0.338 30.589 30.300 -0.081 0.000 0.869 226 R HN 0.609 nan 8.270 nan 0.000 0.445 227 D N -0.046 120.285 120.400 -0.115 0.000 2.402 227 D HA 0.096 4.736 4.640 -0.000 0.000 0.216 227 D C -0.588 175.720 176.300 0.013 0.000 1.128 227 D CA 0.013 53.993 54.000 -0.034 0.000 0.833 227 D CB 0.947 41.770 40.800 0.037 0.000 0.971 227 D HN -0.030 nan 8.370 nan 0.000 0.503 228 V N 1.705 121.505 119.914 -0.191 0.000 2.385 228 V HA 0.150 4.270 4.120 -0.000 0.000 0.269 228 V C 0.535 176.457 176.094 -0.287 0.000 1.043 228 V CA -0.296 61.859 62.300 -0.241 0.000 0.906 228 V CB 1.101 32.668 31.823 -0.427 0.000 0.995 228 V HN 0.014 nan 8.190 nan 0.000 0.467 229 N N 3.738 122.403 118.700 -0.058 0.000 2.275 229 N HA 0.526 5.266 4.740 -0.000 0.000 0.236 229 N C 0.489 176.076 175.510 0.129 0.000 1.154 229 N CA 0.359 53.439 53.050 0.049 0.000 0.866 229 N CB 1.078 39.612 38.487 0.077 0.000 1.093 229 N HN 0.941 nan 8.380 nan 0.000 0.515 230 G N 0.191 108.939 108.800 -0.086 0.000 2.280 230 G HA2 0.020 3.980 3.960 -0.000 0.000 0.277 230 G HA3 0.020 3.980 3.960 -0.000 0.000 0.277 230 G C -1.808 172.648 174.900 -0.742 0.000 1.288 230 G CA -1.024 43.845 45.100 -0.385 0.000 1.075 230 G HN 0.051 nan 8.290 nan 0.000 0.480 231 F N -0.932 119.123 119.950 0.175 0.000 2.619 231 F HA 0.707 5.234 4.527 -0.000 0.000 0.308 231 F C -0.359 175.519 175.800 0.129 0.000 1.097 231 F CA -0.779 57.325 58.000 0.173 0.000 0.953 231 F CB 2.173 41.266 39.000 0.155 0.000 1.287 231 F HN 0.504 nan 8.300 nan 0.000 0.446 232 L N 3.697 125.093 121.223 0.290 0.000 2.277 232 L HA 0.723 5.062 4.340 -0.000 0.000 0.284 232 L C -1.149 175.830 176.870 0.181 0.000 1.028 232 L CA -0.579 54.375 54.840 0.190 0.000 0.835 232 L CB 0.943 43.073 42.059 0.118 0.000 1.215 232 L HN 0.386 nan 8.230 nan 0.000 0.425 233 V N 5.856 125.892 119.914 0.204 0.000 2.394 233 V HA 0.631 4.751 4.120 -0.000 0.000 0.282 233 V C 0.951 177.112 176.094 0.112 0.000 1.031 233 V CA 0.067 62.477 62.300 0.183 0.000 0.881 233 V CB 0.767 32.779 31.823 0.315 0.000 0.982 233 V HN 0.868 nan 8.190 nan 0.000 0.451 234 G N 3.344 112.197 108.800 0.088 0.000 2.832 234 G HA2 0.241 4.201 3.960 -0.000 0.000 0.187 234 G HA3 0.241 4.201 3.960 -0.000 0.000 0.187 234 G C 1.406 176.358 174.900 0.086 0.000 1.817 234 G CA 0.551 45.695 45.100 0.074 0.000 0.896 234 G HN 0.897 nan 8.290 nan 0.000 0.453 235 G N 0.690 109.530 108.800 0.066 0.000 2.440 235 G HA2 0.028 3.987 3.960 -0.000 0.000 0.218 235 G HA3 0.028 3.987 3.960 -0.000 0.000 0.218 235 G C 1.951 176.896 174.900 0.075 0.000 1.154 235 G CA 1.774 46.909 45.100 0.058 0.000 0.767 235 G HN 0.828 nan 8.290 nan 0.000 0.552 236 A N 0.997 123.875 122.820 0.097 0.000 2.121 236 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 236 A C 2.587 180.298 177.584 0.212 0.000 1.154 236 A CA 2.057 54.173 52.037 0.132 0.000 0.679 236 A CB -0.449 18.624 19.000 0.121 0.000 0.795 236 A HN 0.718 nan 8.150 nan 0.000 0.458 237 S N -1.210 114.604 115.700 0.189 0.000 2.522 237 S HA 0.071 4.540 4.470 -0.000 0.000 0.227 237 S C 1.143 175.889 174.600 0.242 0.000 0.986 237 S CA 0.515 58.773 58.200 0.096 0.000 0.929 237 S CB -0.167 62.965 63.200 -0.113 0.000 0.769 237 S HN 0.192 nan 8.310 nan 0.000 0.529 238 L N 1.031 122.331 121.223 0.130 0.000 2.612 238 L HA 0.495 4.835 4.340 -0.000 0.000 0.230 238 L C 0.143 176.989 176.870 -0.041 0.000 1.140 238 L CA 0.613 55.403 54.840 -0.084 0.000 0.896 238 L CB -1.064 40.905 42.059 -0.150 0.000 1.065 238 L HN 0.293 nan 8.230 nan 0.000 0.447 239 K N -1.188 119.270 120.400 0.097 0.000 2.435 239 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 239 K C -1.764 174.952 176.600 0.192 0.000 0.954 239 K CA -1.720 54.621 56.287 0.090 0.000 0.820 239 K CB 1.649 34.196 32.500 0.078 0.000 1.292 239 K HN -0.395 nan 8.250 nan 0.000 0.436 240 P HA -0.281 nan 4.420 nan 0.000 0.217 240 P C 0.769 178.206 177.300 0.228 0.000 1.148 240 P CA 1.318 64.526 63.100 0.181 0.000 0.828 240 P CB 0.130 31.884 31.700 0.091 0.000 0.783 241 E N -1.051 119.251 120.200 0.171 0.000 2.396 241 E HA -0.230 4.120 4.350 -0.000 0.000 0.200 241 E C 1.660 178.364 176.600 0.172 0.000 1.023 241 E CA 0.468 56.949 56.400 0.135 0.000 0.857 241 E CB -1.146 28.605 29.700 0.085 0.000 0.775 241 E HN 0.171 nan 8.360 nan 0.000 0.525 242 F N 1.653 121.679 119.950 0.127 0.000 2.202 242 F HA -0.193 4.334 4.527 -0.000 0.000 0.301 242 F C 1.940 177.764 175.800 0.039 0.000 1.082 242 F CA 1.189 59.249 58.000 0.100 0.000 1.313 242 F CB -0.134 38.993 39.000 0.212 0.000 1.024 242 F HN -0.096 nan 8.300 nan 0.000 0.495 243 V N 0.319 120.302 119.914 0.115 0.000 2.407 243 V HA -0.309 3.810 4.120 -0.000 0.000 0.248 243 V C 2.048 178.082 176.094 -0.100 0.000 1.055 243 V CA 2.243 64.538 62.300 -0.007 0.000 1.049 243 V CB -0.671 31.238 31.823 0.142 0.000 0.662 243 V HN 0.286 nan 8.190 nan 0.000 0.455 244 D N -0.149 120.217 120.400 -0.056 0.000 2.178 244 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 244 D C 2.056 178.270 176.300 -0.143 0.000 0.974 244 D CA 1.139 55.096 54.000 -0.072 0.000 0.841 244 D CB -0.047 40.732 40.800 -0.035 0.000 0.953 244 D HN 0.415 nan 8.370 nan 0.000 0.478 245 I N 0.645 121.078 120.570 -0.229 0.000 2.353 245 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 245 I C 2.368 178.294 176.117 -0.318 0.000 1.119 245 I CA 0.572 61.682 61.300 -0.316 0.000 1.417 245 I CB -0.093 37.683 38.000 -0.373 0.000 1.078 245 I HN -0.076 nan 8.210 nan 0.000 0.421 246 I N 0.744 121.038 120.570 -0.461 0.000 2.179 246 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 246 I C 2.448 178.484 176.117 -0.136 0.000 1.088 246 I CA 1.391 62.460 61.300 -0.385 0.000 1.357 246 I CB -0.289 37.416 38.000 -0.492 0.000 1.051 246 I HN 0.078 nan 8.210 nan 0.000 0.409 247 K N 1.054 121.397 120.400 -0.095 0.000 2.147 247 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 247 K C 1.988 178.539 176.600 -0.082 0.000 1.049 247 K CA 1.294 57.580 56.287 -0.001 0.000 0.936 247 K CB -0.457 32.028 32.500 -0.025 0.000 0.722 247 K HN 0.326 nan 8.250 nan 0.000 0.446 248 A N 0.269 123.027 122.820 -0.104 0.000 2.172 248 A HA -0.095 4.224 4.320 -0.000 0.000 0.216 248 A C 1.633 179.082 177.584 -0.225 0.000 1.154 248 A CA 1.695 53.677 52.037 -0.091 0.000 0.701 248 A CB -0.837 18.142 19.000 -0.034 0.000 0.789 248 A HN 0.419 nan 8.150 nan 0.000 0.465 249 T N -2.478 111.838 114.554 -0.398 0.000 3.235 249 T HA 0.259 4.609 4.350 -0.000 0.000 0.251 249 T C 0.583 174.745 174.700 -0.898 0.000 1.060 249 T CA -0.221 61.260 62.100 -1.032 0.000 0.949 249 T CB -0.221 68.282 68.868 -0.608 0.000 1.020 249 T HN 0.534 nan 8.240 nan 0.000 0.564 250 Q N 0.000 119.346 119.800 -0.757 0.000 2.315 250 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 250 Q CA 0.000 55.313 55.803 -0.817 0.000 1.022 250 Q CB 0.000 28.420 28.738 -0.530 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481