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 2b66_1_K DATA FIRST_RESID 8 DATA SEQUENCE QIKLQLPAGK ATPAPPVGPA LGQHGVNIME FCKRFNAETA DKAGMILPVV DATA SEQUENCE ITVYEDKSFT FIIKTPPASF LLKKAAGIEK GSSEPKRKIV GKVTRKQIEE DATA SEQUENCE IAKTKMPDLN ANSLEAAMKI IEGTAKSMGI EVV 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.975 176.000 -0.042 0.000 1.003 8 Q CA 0.000 55.752 55.803 -0.084 0.000 1.022 8 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 9 I N 0.682 121.221 120.570 -0.051 0.000 2.982 9 I HA 0.581 4.751 4.170 -0.000 0.000 0.312 9 I C -0.412 175.676 176.117 -0.048 0.000 1.041 9 I CA -0.738 60.521 61.300 -0.069 0.000 1.053 9 I CB 1.779 39.690 38.000 -0.148 0.000 1.248 9 I HN 0.034 nan 8.210 nan 0.000 0.471 10 K N 3.259 123.627 120.400 -0.053 0.000 2.565 10 K HA 0.710 5.030 4.320 -0.000 0.000 0.249 10 K C -1.533 175.042 176.600 -0.041 0.000 0.958 10 K CA -0.481 55.786 56.287 -0.034 0.000 0.806 10 K CB 2.051 34.535 32.500 -0.027 0.000 1.194 10 K HN 0.404 nan 8.250 nan 0.000 0.434 11 L N 1.219 122.421 121.223 -0.035 0.000 2.235 11 L HA 0.483 4.823 4.340 -0.000 0.000 0.260 11 L C -0.152 176.688 176.870 -0.051 0.000 1.025 11 L CA -0.940 53.873 54.840 -0.044 0.000 0.836 11 L CB 1.856 43.890 42.059 -0.042 0.000 1.395 11 L HN 0.516 nan 8.230 nan 0.000 0.443 12 Q N 1.263 121.029 119.800 -0.056 0.000 2.805 12 Q HA 0.413 4.753 4.340 -0.000 0.000 0.360 12 Q C -1.183 174.772 176.000 -0.074 0.000 0.832 12 Q CA -0.194 55.573 55.803 -0.060 0.000 1.020 12 Q CB 1.076 29.790 28.738 -0.040 0.000 1.444 12 Q HN 0.421 nan 8.270 nan 0.000 0.391 13 L N 2.187 123.343 121.223 -0.112 0.000 2.473 13 L HA 0.306 4.646 4.340 -0.000 0.000 0.268 13 L C -1.621 175.174 176.870 -0.124 0.000 1.215 13 L CA -1.298 53.465 54.840 -0.129 0.000 0.823 13 L CB -0.174 41.756 42.059 -0.214 0.000 1.099 13 L HN 0.132 nan 8.230 nan 0.000 0.483 14 P HA 0.279 nan 4.420 nan 0.000 0.312 14 P C -1.357 175.892 177.300 -0.085 0.000 1.308 14 P CA -0.494 62.561 63.100 -0.075 0.000 0.743 14 P CB 0.935 32.608 31.700 -0.046 0.000 1.364 15 A N -1.757 121.028 122.820 -0.059 0.000 2.342 15 A HA 0.609 4.929 4.320 -0.000 0.000 0.323 15 A C 0.734 178.306 177.584 -0.021 0.000 1.125 15 A CA -0.187 51.822 52.037 -0.047 0.000 0.785 15 A CB 0.255 19.227 19.000 -0.048 0.000 1.221 15 A HN 0.794 nan 8.150 nan 0.000 0.463 16 G N 1.024 109.824 108.800 -0.001 0.000 2.179 16 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 16 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 16 G C -0.014 174.897 174.900 0.018 0.000 1.010 16 G CA 0.958 46.066 45.100 0.012 0.000 0.736 16 G HN 0.853 nan 8.290 nan 0.000 0.513 17 K N -0.504 119.909 120.400 0.022 0.000 2.803 17 K HA 0.576 4.896 4.320 -0.000 0.000 0.229 17 K C 0.024 176.654 176.600 0.051 0.000 1.084 17 K CA 0.084 56.388 56.287 0.028 0.000 1.063 17 K CB 1.561 34.067 32.500 0.011 0.000 1.254 17 K HN 0.527 nan 8.250 nan 0.000 0.551 18 A N 1.767 124.637 122.820 0.083 0.000 3.257 18 A HA 0.271 4.591 4.320 -0.000 0.000 0.308 18 A C 0.566 178.213 177.584 0.105 0.000 1.175 18 A CA -0.274 51.844 52.037 0.135 0.000 1.018 18 A CB -0.391 18.738 19.000 0.214 0.000 1.088 18 A HN 0.593 nan 8.150 nan 0.000 0.567 19 T N -2.905 111.693 114.554 0.073 0.000 3.515 19 T HA 0.200 4.550 4.350 -0.000 0.000 0.306 19 T C -2.291 172.434 174.700 0.040 0.000 0.881 19 T CA -0.174 61.959 62.100 0.055 0.000 0.930 19 T CB -0.618 68.275 68.868 0.042 0.000 1.206 19 T HN 0.399 nan 8.240 nan 0.000 0.662 20 P HA 0.593 nan 4.420 nan 0.000 0.276 20 P C 0.901 178.215 177.300 0.024 0.000 1.243 20 P CA -0.178 62.937 63.100 0.025 0.000 0.768 20 P CB 1.592 33.303 31.700 0.019 0.000 0.856 21 A N 6.571 129.401 122.820 0.018 0.000 1.930 21 A HA 0.036 4.356 4.320 -0.000 0.000 0.215 21 A C -0.202 177.389 177.584 0.011 0.000 1.176 21 A CA 0.784 52.830 52.037 0.014 0.000 0.632 21 A CB -1.830 17.177 19.000 0.012 0.000 0.819 21 A HN 0.440 nan 8.150 nan 0.000 0.445 22 P HA -0.138 nan 4.420 nan 0.000 0.216 22 P C -1.271 176.032 177.300 0.004 0.000 1.153 22 P CA 1.992 65.096 63.100 0.006 0.000 0.858 22 P CB -0.784 30.919 31.700 0.005 0.000 0.789 23 P HA 0.072 nan 4.420 nan 0.000 0.212 23 P C 1.945 179.244 177.300 -0.002 0.000 1.131 23 P CA 0.494 63.594 63.100 -0.001 0.000 0.901 23 P CB -0.306 31.391 31.700 -0.005 0.000 0.788 24 V N 0.952 120.871 119.914 0.009 0.000 2.427 24 V HA -0.104 4.016 4.120 -0.000 0.000 0.248 24 V C 2.804 178.901 176.094 0.005 0.000 1.051 24 V CA 2.242 64.553 62.300 0.017 0.000 1.048 24 V CB -1.834 30.019 31.823 0.050 0.000 0.666 24 V HN 0.182 nan 8.190 nan 0.000 0.456 25 G N 1.026 109.830 108.800 0.007 0.000 2.604 25 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 25 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 25 G C -0.189 174.713 174.900 0.002 0.000 1.265 25 G CA 1.321 46.423 45.100 0.003 0.000 0.804 25 G HN 0.516 nan 8.290 nan 0.000 0.579 26 P HA 0.085 nan 4.420 nan 0.000 0.217 26 P C 1.991 179.316 177.300 0.041 0.000 1.151 26 P CA 1.709 64.824 63.100 0.024 0.000 0.828 26 P CB -0.098 31.614 31.700 0.021 0.000 0.788 27 A N -1.481 121.341 122.820 0.004 0.000 2.121 27 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 27 A C 1.939 179.435 177.584 -0.148 0.000 1.154 27 A CA 1.258 53.264 52.037 -0.051 0.000 0.679 27 A CB -1.088 17.870 19.000 -0.070 0.000 0.795 27 A HN 0.157 nan 8.150 nan 0.000 0.458 28 L N -2.893 118.289 121.223 -0.068 0.000 2.600 28 L HA 0.193 4.533 4.340 -0.000 0.000 0.213 28 L C 2.615 179.466 176.870 -0.032 0.000 1.045 28 L CA 0.616 55.394 54.840 -0.104 0.000 0.863 28 L CB -0.646 41.333 42.059 -0.134 0.000 1.189 28 L HN 0.362 nan 8.230 nan 0.000 0.484 29 G N 0.044 108.832 108.800 -0.020 0.000 2.469 29 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 29 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 29 G C 1.364 176.275 174.900 0.018 0.000 1.136 29 G CA 0.597 45.686 45.100 -0.018 0.000 0.759 29 G HN 0.380 nan 8.290 nan 0.000 0.562 30 Q N -0.802 119.044 119.800 0.076 0.000 2.435 30 Q HA 0.008 4.348 4.340 -0.000 0.000 0.207 30 Q C 1.397 177.381 176.000 -0.028 0.000 0.956 30 Q CA 0.469 56.289 55.803 0.029 0.000 0.917 30 Q CB 0.154 28.901 28.738 0.015 0.000 0.997 30 Q HN 0.622 nan 8.270 nan 0.000 0.497 31 H N -0.801 118.238 119.070 -0.051 0.000 2.529 31 H HA 0.221 4.777 4.556 -0.000 0.000 0.277 31 H C 0.545 175.842 175.328 -0.052 0.000 1.004 31 H CA 0.528 56.547 56.048 -0.047 0.000 1.167 31 H CB 0.677 30.409 29.762 -0.051 0.000 1.445 31 H HN 0.307 nan 8.280 nan 0.000 0.554 32 G N 0.626 109.444 108.800 0.030 0.000 2.341 32 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.278 32 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.278 32 G C -0.702 174.166 174.900 -0.053 0.000 1.111 32 G CA 0.199 45.300 45.100 0.001 0.000 0.982 32 G HN 0.253 nan 8.290 nan 0.000 0.502 33 V N 0.938 120.755 119.914 -0.162 0.000 2.569 33 V HA 0.370 4.490 4.120 -0.000 0.000 0.301 33 V C 0.037 175.857 176.094 -0.457 0.000 1.044 33 V CA -1.479 60.530 62.300 -0.484 0.000 0.874 33 V CB 1.864 33.311 31.823 -0.627 0.000 1.002 33 V HN 0.409 nan 8.190 nan 0.000 0.424 34 N N 4.199 122.646 118.700 -0.421 0.000 2.406 34 N HA 0.249 4.989 4.740 -0.000 0.000 0.265 34 N C 1.284 176.708 175.510 -0.144 0.000 1.203 34 N CA 0.115 53.080 53.050 -0.141 0.000 0.945 34 N CB 1.208 39.736 38.487 0.069 0.000 1.165 34 N HN 0.637 nan 8.380 nan 0.000 0.485 35 I N 1.766 122.272 120.570 -0.106 0.000 2.194 35 I HA -0.320 3.850 4.170 -0.000 0.000 0.246 35 I C 2.469 178.617 176.117 0.053 0.000 1.093 35 I CA 1.028 62.308 61.300 -0.034 0.000 1.355 35 I CB -0.129 37.861 38.000 -0.016 0.000 1.046 35 I HN 0.537 nan 8.210 nan 0.000 0.413 36 M N 0.920 120.551 119.600 0.051 0.000 2.067 36 M HA -0.205 4.275 4.480 -0.000 0.000 0.260 36 M C 2.185 178.529 176.300 0.075 0.000 1.069 36 M CA 2.024 57.359 55.300 0.058 0.000 1.117 36 M CB -0.676 31.947 32.600 0.039 0.000 1.334 36 M HN 0.240 nan 8.290 nan 0.000 0.407 37 E N -1.124 119.145 120.200 0.115 0.000 2.152 37 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 37 E C 1.768 178.405 176.600 0.062 0.000 0.983 37 E CA 0.885 57.338 56.400 0.089 0.000 0.818 37 E CB -0.150 29.605 29.700 0.092 0.000 0.758 37 E HN 0.394 nan 8.360 nan 0.000 0.467 38 F N 0.242 120.111 119.950 -0.134 0.000 2.325 38 F HA -0.128 4.399 4.527 0.000 0.000 0.299 38 F C 2.188 177.705 175.800 -0.472 0.000 1.090 38 F CA 0.386 58.229 58.000 -0.262 0.000 1.392 38 F CB -0.346 38.581 39.000 -0.122 0.000 1.053 38 F HN 0.111 nan 8.300 nan 0.000 0.521 39 C N -0.307 118.991 119.300 -0.003 0.000 2.486 39 C HA -0.071 4.389 4.460 -0.000 0.000 0.279 39 C C 2.550 177.537 174.990 -0.006 0.000 1.302 39 C CA 0.401 59.457 59.018 0.063 0.000 1.720 39 C CB -0.759 27.068 27.740 0.146 0.000 2.030 39 C HN 0.331 nan 8.230 nan 0.000 0.490 40 K N 0.475 120.853 120.400 -0.036 0.000 2.360 40 K HA -0.086 4.234 4.320 -0.000 0.000 0.201 40 K C 1.991 178.544 176.600 -0.078 0.000 1.046 40 K CA 0.876 57.144 56.287 -0.031 0.000 0.945 40 K CB -0.084 32.401 32.500 -0.025 0.000 0.750 40 K HN 0.267 nan 8.250 nan 0.000 0.464 41 R N -0.161 120.213 120.500 -0.210 0.000 2.200 41 R HA 0.077 4.417 4.340 -0.000 0.000 0.208 41 R C 1.519 177.740 176.300 -0.133 0.000 1.033 41 R CA 0.893 56.853 56.100 -0.234 0.000 1.000 41 R CB -0.216 29.856 30.300 -0.379 0.000 0.906 41 R HN 0.196 nan 8.270 nan 0.000 0.462 42 F N -0.092 119.863 119.950 0.008 0.000 2.325 42 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 42 F C 1.368 177.171 175.800 0.005 0.000 1.090 42 F CA 0.191 58.198 58.000 0.012 0.000 1.392 42 F CB -0.035 38.981 39.000 0.027 0.000 1.053 42 F HN -0.006 nan 8.300 nan 0.000 0.521 43 N N 0.467 119.268 118.700 0.168 0.000 2.626 43 N HA -0.041 4.699 4.740 -0.000 0.000 0.193 43 N C 1.244 176.790 175.510 0.060 0.000 1.213 43 N CA 0.654 53.761 53.050 0.095 0.000 0.914 43 N CB 0.014 38.538 38.487 0.062 0.000 0.994 43 N HN 0.296 nan 8.380 nan 0.000 0.447 44 A N -0.262 122.597 122.820 0.064 0.000 1.984 44 A HA 0.173 4.493 4.320 -0.000 0.000 0.203 44 A C 1.768 179.377 177.584 0.042 0.000 1.292 44 A CA 0.255 52.314 52.037 0.036 0.000 0.782 44 A CB 0.326 19.334 19.000 0.013 0.000 0.924 44 A HN 0.179 nan 8.150 nan 0.000 0.475 45 E N -0.348 119.894 120.200 0.070 0.000 2.389 45 E HA -0.023 4.327 4.350 -0.000 0.000 0.199 45 E C 1.512 178.140 176.600 0.047 0.000 0.978 45 E CA 0.996 57.431 56.400 0.058 0.000 0.912 45 E CB 0.197 29.941 29.700 0.072 0.000 0.907 45 E HN 0.688 nan 8.360 nan 0.000 0.494 46 T N -2.005 112.584 114.554 0.059 0.000 3.107 46 T HA 0.283 4.633 4.350 -0.000 0.000 0.249 46 T C 1.824 176.534 174.700 0.016 0.000 1.096 46 T CA 0.398 62.512 62.100 0.024 0.000 1.012 46 T CB 0.441 69.314 68.868 0.008 0.000 0.977 46 T HN 0.055 nan 8.240 nan 0.000 0.527 47 A N 1.674 124.509 122.820 0.026 0.000 2.014 47 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 47 A C 2.141 179.729 177.584 0.006 0.000 1.163 47 A CA 1.370 53.417 52.037 0.016 0.000 0.652 47 A CB -0.629 18.383 19.000 0.020 0.000 0.808 47 A HN 0.489 nan 8.150 nan 0.000 0.449 48 D N 0.187 120.590 120.400 0.005 0.000 2.103 48 D HA -0.052 4.588 4.640 -0.000 0.000 0.199 48 D C 0.805 177.100 176.300 -0.008 0.000 0.978 48 D CA 1.029 55.029 54.000 -0.001 0.000 0.829 48 D CB -0.044 40.756 40.800 0.001 0.000 0.981 48 D HN 0.423 nan 8.370 nan 0.000 0.464 49 K N 0.464 120.857 120.400 -0.012 0.000 3.129 49 K HA 0.523 4.843 4.320 -0.000 0.000 0.224 49 K C -0.413 176.168 176.600 -0.031 0.000 1.249 49 K CA -0.455 55.817 56.287 -0.024 0.000 1.177 49 K CB 1.422 33.905 32.500 -0.028 0.000 1.393 49 K HN -0.003 nan 8.250 nan 0.000 0.459 50 A N 0.463 123.269 122.820 -0.024 0.000 2.440 50 A HA 0.522 4.842 4.320 -0.000 0.000 0.251 50 A C 1.259 178.821 177.584 -0.037 0.000 1.089 50 A CA 0.784 52.806 52.037 -0.026 0.000 0.779 50 A CB 0.070 19.062 19.000 -0.014 0.000 1.022 50 A HN 0.704 nan 8.150 nan 0.000 0.492 51 G N 0.458 109.233 108.800 -0.042 0.000 2.428 51 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.199 51 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.199 51 G C 0.047 174.906 174.900 -0.069 0.000 1.005 51 G CA 0.320 45.389 45.100 -0.051 0.000 0.671 51 G HN 1.097 nan 8.290 nan 0.000 0.485 52 M N 2.768 122.320 119.600 -0.079 0.000 2.268 52 M HA 0.706 5.186 4.480 -0.000 0.000 0.344 52 M C 0.095 176.347 176.300 -0.080 0.000 1.106 52 M CA -1.335 53.907 55.300 -0.097 0.000 1.010 52 M CB 0.846 33.371 32.600 -0.125 0.000 1.649 52 M HN 0.065 nan 8.290 nan 0.000 0.443 53 I N 6.456 126.982 120.570 -0.074 0.000 2.662 53 I HA -0.004 4.166 4.170 -0.000 0.000 0.285 53 I C -0.598 175.477 176.117 -0.070 0.000 1.161 53 I CA 0.549 61.809 61.300 -0.067 0.000 1.415 53 I CB -1.045 36.923 38.000 -0.053 0.000 1.385 53 I HN 0.627 nan 8.210 nan 0.000 0.552 54 L N 9.155 130.328 121.223 -0.085 0.000 2.319 54 L HA 0.396 4.736 4.340 -0.000 0.000 0.281 54 L C -2.111 174.699 176.870 -0.101 0.000 1.005 54 L CA -1.785 53.005 54.840 -0.084 0.000 0.828 54 L CB 1.949 43.956 42.059 -0.088 0.000 1.227 54 L HN 0.377 nan 8.230 nan 0.000 0.415 55 P HA 0.131 nan 4.420 nan 0.000 0.271 55 P C -0.739 176.519 177.300 -0.069 0.000 1.220 55 P CA -0.117 62.943 63.100 -0.067 0.000 0.768 55 P CB 1.687 33.365 31.700 -0.037 0.000 0.848 56 V N 3.814 123.680 119.914 -0.080 0.000 2.715 56 V HA 0.321 4.441 4.120 -0.000 0.000 0.310 56 V C 0.375 176.475 176.094 0.010 0.000 1.054 56 V CA -0.697 61.575 62.300 -0.046 0.000 0.928 56 V CB 2.368 34.118 31.823 -0.122 0.000 1.007 56 V HN 0.261 nan 8.190 nan 0.000 0.437 57 V N 5.113 125.060 119.914 0.054 0.000 2.313 57 V HA 0.390 4.510 4.120 -0.000 0.000 0.262 57 V C -0.044 176.099 176.094 0.081 0.000 1.011 57 V CA -0.206 62.122 62.300 0.046 0.000 0.858 57 V CB 0.526 32.364 31.823 0.025 0.000 1.104 57 V HN 0.664 nan 8.190 nan 0.000 0.456 58 I N 3.406 124.045 120.570 0.115 0.000 2.588 58 I HA 0.319 4.489 4.170 -0.000 0.000 0.283 58 I C 0.626 176.754 176.117 0.019 0.000 1.119 58 I CA 0.497 61.895 61.300 0.162 0.000 1.419 58 I CB 1.171 39.342 38.000 0.285 0.000 1.394 58 I HN 0.581 nan 8.210 nan 0.000 0.562 59 T N 3.804 118.301 114.554 -0.094 0.000 2.930 59 T HA 0.548 4.898 4.350 -0.000 0.000 0.313 59 T C -0.261 174.158 174.700 -0.468 0.000 1.019 59 T CA -0.852 61.025 62.100 -0.372 0.000 1.004 59 T CB 0.862 69.321 68.868 -0.681 0.000 0.987 59 T HN 0.399 nan 8.240 nan 0.000 0.456 60 V N 1.975 121.730 119.914 -0.266 0.000 3.403 60 V HA 0.711 4.831 4.120 -0.000 0.000 0.305 60 V C -0.255 175.577 176.094 -0.437 0.000 1.060 60 V CA -0.531 61.679 62.300 -0.151 0.000 1.053 60 V CB 0.468 32.350 31.823 0.099 0.000 1.198 60 V HN 0.877 nan 8.190 nan 0.000 0.447 61 Y N -1.096 119.225 120.300 0.036 0.000 3.118 61 Y HA 0.482 5.032 4.550 -0.000 0.000 0.255 61 Y C 1.006 176.951 175.900 0.074 0.000 2.080 61 Y CA -0.367 57.725 58.100 -0.013 0.000 0.883 61 Y CB 0.830 39.235 38.460 -0.092 0.000 1.413 61 Y HN 0.577 nan 8.280 nan 0.000 0.559 62 E N 0.388 120.785 120.200 0.327 0.000 3.385 62 E HA 0.111 4.461 4.350 -0.000 0.000 0.206 62 E C -0.894 175.824 176.600 0.197 0.000 0.997 62 E CA 0.143 56.663 56.400 0.199 0.000 1.278 62 E CB 0.403 30.183 29.700 0.133 0.000 1.165 62 E HN 0.471 nan 8.360 nan 0.000 0.452 63 D N 0.532 121.090 120.400 0.264 0.000 2.460 63 D HA 0.077 4.717 4.640 -0.000 0.000 0.263 63 D C -0.736 175.682 176.300 0.196 0.000 1.209 63 D CA 0.205 54.332 54.000 0.212 0.000 0.818 63 D CB 0.524 41.468 40.800 0.240 0.000 1.239 63 D HN 0.111 nan 8.370 nan 0.000 0.530 64 K N 0.658 121.209 120.400 0.252 0.000 3.851 64 K HA -0.127 4.193 4.320 -0.000 0.000 0.284 64 K C -0.281 176.498 176.600 0.297 0.000 1.048 64 K CA 0.771 57.201 56.287 0.237 0.000 0.862 64 K CB -1.840 30.745 32.500 0.141 0.000 1.439 64 K HN 0.338 nan 8.250 nan 0.000 0.446 65 S N -0.719 115.244 115.700 0.437 0.000 3.319 65 S HA 0.760 5.230 4.470 -0.000 0.000 0.310 65 S C -0.492 174.314 174.600 0.344 0.000 1.223 65 S CA -0.782 57.600 58.200 0.303 0.000 1.189 65 S CB 1.005 64.149 63.200 -0.092 0.000 1.514 65 S HN 0.487 nan 8.310 nan 0.000 0.554 66 F N -0.295 119.616 119.950 -0.065 0.000 2.183 66 F HA -0.129 4.398 4.527 -0.000 0.000 0.318 66 F C 1.448 177.024 175.800 -0.373 0.000 0.914 66 F CA 0.699 58.664 58.000 -0.059 0.000 0.912 66 F CB -1.165 38.009 39.000 0.290 0.000 4.135 66 F HN 1.182 nan 8.300 nan 0.000 0.137 67 T N -3.253 111.344 114.554 0.072 0.000 3.340 67 T HA 0.474 4.824 4.350 -0.000 0.000 0.272 67 T C 0.394 175.255 174.700 0.269 0.000 0.965 67 T CA 0.416 62.484 62.100 -0.052 0.000 1.040 67 T CB 0.250 68.987 68.868 -0.218 0.000 1.183 67 T HN 0.960 nan 8.240 nan 0.000 0.478 68 F N 0.955 120.941 119.950 0.060 0.000 2.174 68 F HA -0.180 4.347 4.527 0.000 0.000 0.316 68 F C 0.181 176.025 175.800 0.074 0.000 0.129 68 F CA -0.360 57.679 58.000 0.066 0.000 0.907 68 F CB -0.651 38.368 39.000 0.032 0.000 4.109 68 F HN 0.309 nan 8.300 nan 0.000 0.156 69 I N 2.744 123.498 120.570 0.307 0.000 2.919 69 I HA -0.189 3.981 4.170 -0.000 0.000 0.299 69 I C 1.101 177.320 176.117 0.170 0.000 1.221 69 I CA 0.090 61.500 61.300 0.184 0.000 1.424 69 I CB -0.303 37.795 38.000 0.164 0.000 1.358 69 I HN 0.316 nan 8.210 nan 0.000 0.551 70 I N 6.210 126.864 120.570 0.141 0.000 2.533 70 I HA -0.121 4.049 4.170 -0.000 0.000 0.197 70 I C 0.653 176.799 176.117 0.050 0.000 1.052 70 I CA 0.560 61.931 61.300 0.119 0.000 1.375 70 I CB -0.494 37.562 38.000 0.093 0.000 1.199 70 I HN 0.527 nan 8.210 nan 0.000 0.407 71 K N 0.336 120.728 120.400 -0.012 0.000 6.088 71 K HA -0.171 4.149 4.320 -0.000 0.000 0.624 71 K C 0.524 177.130 176.600 0.010 0.000 1.685 71 K CA 0.491 56.780 56.287 0.002 0.000 1.516 71 K CB -1.190 31.315 32.500 0.009 0.000 1.815 71 K HN 0.479 nan 8.250 nan 0.000 0.319 72 T N 1.291 115.848 114.554 0.005 0.000 2.894 72 T HA -0.016 4.334 4.350 -0.000 0.000 0.258 72 T C -1.050 173.648 174.700 -0.003 0.000 1.043 72 T CA 1.305 63.407 62.100 0.004 0.000 1.141 72 T CB -0.013 68.858 68.868 0.005 0.000 0.873 72 T HN 0.393 nan 8.240 nan 0.000 0.449 73 P HA 0.283 nan 4.420 nan 0.000 0.208 73 P C -2.074 175.225 177.300 -0.000 0.000 1.107 73 P CA 0.192 63.286 63.100 -0.011 0.000 0.928 73 P CB -0.183 31.497 31.700 -0.034 0.000 0.778 74 P HA 0.362 nan 4.420 nan 0.000 0.291 74 P C -0.498 176.869 177.300 0.111 0.000 1.304 74 P CA -0.629 62.489 63.100 0.030 0.000 0.929 74 P CB 0.948 32.665 31.700 0.029 0.000 1.317 75 A N -0.270 122.605 122.820 0.092 0.000 2.252 75 A HA 0.036 4.356 4.320 -0.000 0.000 0.207 75 A C 1.792 179.435 177.584 0.098 0.000 1.194 75 A CA 1.459 53.543 52.037 0.079 0.000 0.809 75 A CB -0.918 18.112 19.000 0.050 0.000 0.814 75 A HN 0.396 nan 8.150 nan 0.000 0.482 76 S N -2.040 113.765 115.700 0.175 0.000 2.564 76 S HA 0.193 4.663 4.470 -0.000 0.000 0.231 76 S C 1.078 175.730 174.600 0.086 0.000 1.067 76 S CA 0.090 58.365 58.200 0.126 0.000 0.908 76 S CB -0.202 63.090 63.200 0.154 0.000 0.809 76 S HN 0.433 nan 8.310 nan 0.000 0.491 77 F N 1.726 121.674 119.950 -0.003 0.000 2.615 77 F HA 0.382 4.909 4.527 -0.000 0.000 0.297 77 F C 1.637 177.436 175.800 -0.002 0.000 1.124 77 F CA 0.360 58.359 58.000 -0.003 0.000 1.451 77 F CB -0.199 38.799 39.000 -0.003 0.000 1.103 77 F HN 0.159 nan 8.300 nan 0.000 0.569 78 L N -0.835 120.489 121.223 0.168 0.000 2.341 78 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 78 L C 2.262 179.161 176.870 0.050 0.000 1.115 78 L CA 0.574 55.469 54.840 0.092 0.000 0.820 78 L CB -0.309 41.793 42.059 0.071 0.000 0.944 78 L HN 0.184 nan 8.230 nan 0.000 0.452 79 L N 0.031 121.276 121.223 0.036 0.000 2.240 79 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 79 L C 2.595 179.458 176.870 -0.012 0.000 1.106 79 L CA 1.095 55.940 54.840 0.008 0.000 0.793 79 L CB -0.106 41.953 42.059 0.000 0.000 0.927 79 L HN 0.183 nan 8.230 nan 0.000 0.446 80 K N -0.116 120.267 120.400 -0.027 0.000 2.167 80 K HA -0.217 4.103 4.320 -0.000 0.000 0.203 80 K C 2.089 178.678 176.600 -0.019 0.000 1.052 80 K CA 0.936 57.190 56.287 -0.054 0.000 0.956 80 K CB 0.193 32.614 32.500 -0.131 0.000 0.735 80 K HN 0.014 nan 8.250 nan 0.000 0.451 81 K N 0.736 121.143 120.400 0.012 0.000 2.148 81 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 81 K C 1.611 178.218 176.600 0.012 0.000 1.050 81 K CA 1.243 57.543 56.287 0.022 0.000 0.942 81 K CB -0.145 32.379 32.500 0.041 0.000 0.724 81 K HN 0.239 nan 8.250 nan 0.000 0.446 82 A N 0.264 123.089 122.820 0.008 0.000 1.855 82 A HA 0.091 4.411 4.320 -0.000 0.000 0.213 82 A C 2.339 179.922 177.584 -0.001 0.000 1.195 82 A CA 1.572 53.611 52.037 0.005 0.000 0.610 82 A CB -1.020 17.983 19.000 0.005 0.000 0.837 82 A HN 0.333 nan 8.150 nan 0.000 0.444 83 A N -1.490 121.325 122.820 -0.007 0.000 1.930 83 A HA 0.314 4.634 4.320 -0.000 0.000 0.217 83 A C 2.072 179.649 177.584 -0.012 0.000 1.175 83 A CA 1.726 53.757 52.037 -0.011 0.000 0.627 83 A CB -1.225 17.764 19.000 -0.019 0.000 0.815 83 A HN 2.015 nan 8.150 nan 0.000 0.443 84 G N -1.267 107.525 108.800 -0.012 0.000 2.221 84 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.265 84 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.265 84 G C 0.078 174.968 174.900 -0.016 0.000 1.041 84 G CA 0.477 45.570 45.100 -0.011 0.000 0.807 84 G HN 0.938 nan 8.290 nan 0.000 0.502 85 I N -0.741 119.802 120.570 -0.045 0.000 2.433 85 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 85 I C 1.251 177.319 176.117 -0.081 0.000 1.001 85 I CA -1.072 60.197 61.300 -0.051 0.000 1.119 85 I CB 0.913 38.888 38.000 -0.042 0.000 1.289 85 I HN 0.211 nan 8.210 nan 0.000 0.438 86 E N 5.546 125.695 120.200 -0.085 0.000 2.150 86 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 86 E C -0.343 176.180 176.600 -0.127 0.000 0.985 86 E CA 1.065 57.388 56.400 -0.128 0.000 0.814 86 E CB 0.272 29.914 29.700 -0.097 0.000 0.752 86 E HN 0.500 nan 8.360 nan 0.000 0.466 87 K N -1.022 119.328 120.400 -0.082 0.000 2.579 87 K HA 0.359 4.679 4.320 -0.000 0.000 0.284 87 K C -0.433 176.137 176.600 -0.049 0.000 0.990 87 K CA -0.623 55.622 56.287 -0.070 0.000 0.880 87 K CB 1.649 34.114 32.500 -0.057 0.000 1.488 87 K HN 0.032 nan 8.250 nan 0.000 0.425 88 G N 0.368 109.143 108.800 -0.041 0.000 2.630 88 G HA2 0.030 3.990 3.960 -0.000 0.000 0.236 88 G HA3 0.030 3.990 3.960 -0.000 0.000 0.236 88 G C 0.987 175.872 174.900 -0.025 0.000 1.248 88 G CA 0.181 45.263 45.100 -0.031 0.000 0.844 88 G HN 0.623 nan 8.290 nan 0.000 0.588 89 S N 0.931 116.618 115.700 -0.021 0.000 2.354 89 S HA -0.051 4.419 4.470 -0.000 0.000 0.219 89 S C 1.544 176.135 174.600 -0.015 0.000 1.035 89 S CA 1.630 59.820 58.200 -0.017 0.000 1.037 89 S CB -0.234 62.957 63.200 -0.014 0.000 0.956 89 S HN 0.576 nan 8.310 nan 0.000 0.428 90 S N 0.072 115.764 115.700 -0.013 0.000 4.659 90 S HA 0.316 4.786 4.470 -0.000 0.000 0.164 90 S C -1.253 173.341 174.600 -0.011 0.000 1.222 90 S CA -0.666 57.527 58.200 -0.011 0.000 1.108 90 S CB 0.255 63.450 63.200 -0.009 0.000 2.063 90 S HN 0.493 nan 8.310 nan 0.000 0.747 91 E N 2.781 122.976 120.200 -0.009 0.000 2.176 91 E HA 0.403 4.753 4.350 -0.000 0.000 0.267 91 E C -2.783 173.812 176.600 -0.008 0.000 0.893 91 E CA -2.235 54.160 56.400 -0.008 0.000 0.761 91 E CB 1.586 31.282 29.700 -0.007 0.000 1.133 91 E HN 0.226 nan 8.360 nan 0.000 0.409 92 P HA -0.084 nan 4.420 nan 0.000 0.266 92 P C -0.367 176.929 177.300 -0.007 0.000 1.195 92 P CA -0.010 63.085 63.100 -0.008 0.000 0.768 92 P CB 0.530 32.225 31.700 -0.008 0.000 0.838 93 K N 0.692 121.088 120.400 -0.006 0.000 3.117 93 K HA -0.194 4.126 4.320 -0.000 0.000 0.269 93 K C 0.755 177.352 176.600 -0.005 0.000 1.098 93 K CA 0.885 57.169 56.287 -0.005 0.000 0.785 93 K CB -1.614 30.883 32.500 -0.005 0.000 1.242 93 K HN 0.714 nan 8.250 nan 0.000 0.491 94 R N -0.318 120.179 120.500 -0.005 0.000 2.599 94 R HA 0.117 4.457 4.340 -0.000 0.000 0.248 94 R C 0.612 176.908 176.300 -0.005 0.000 0.970 94 R CA 0.305 56.402 56.100 -0.005 0.000 1.188 94 R CB 0.629 30.927 30.300 -0.005 0.000 1.736 94 R HN 0.060 nan 8.270 nan 0.000 0.504 95 K N 1.365 121.761 120.400 -0.006 0.000 2.932 95 K HA 0.223 4.543 4.320 -0.000 0.000 0.194 95 K C -0.669 175.926 176.600 -0.007 0.000 1.132 95 K CA -0.304 55.979 56.287 -0.006 0.000 1.071 95 K CB 0.630 33.126 32.500 -0.007 0.000 0.727 95 K HN -0.033 nan 8.250 nan 0.000 0.441 96 I N 3.015 123.581 120.570 -0.007 0.000 2.742 96 I HA -0.060 4.110 4.170 -0.000 0.000 0.287 96 I C 1.122 177.234 176.117 -0.007 0.000 1.186 96 I CA 0.672 61.968 61.300 -0.007 0.000 1.417 96 I CB 0.467 38.463 38.000 -0.006 0.000 1.377 96 I HN 0.151 nan 8.210 nan 0.000 0.556 97 V N 2.690 122.599 119.914 -0.008 0.000 3.440 97 V HA 0.432 4.552 4.120 -0.000 0.000 0.301 97 V C 0.638 176.727 176.094 -0.008 0.000 1.555 97 V CA 0.047 62.343 62.300 -0.007 0.000 1.095 97 V CB 0.424 32.242 31.823 -0.007 0.000 0.936 97 V HN 0.714 nan 8.190 nan 0.000 0.452 98 G N 1.450 110.245 108.800 -0.009 0.000 4.373 98 G HA2 0.532 4.492 3.960 -0.000 0.000 0.337 98 G HA3 0.532 4.492 3.960 -0.000 0.000 0.337 98 G C -0.232 174.663 174.900 -0.009 0.000 1.442 98 G CA -0.542 44.552 45.100 -0.010 0.000 1.150 98 G HN 0.360 nan 8.290 nan 0.000 0.517 99 K N 0.154 120.550 120.400 -0.007 0.000 2.202 99 K HA 0.585 4.905 4.320 -0.000 0.000 0.264 99 K C 0.526 177.122 176.600 -0.006 0.000 1.010 99 K CA -0.438 55.845 56.287 -0.006 0.000 0.940 99 K CB 1.973 34.470 32.500 -0.005 0.000 0.983 99 K HN 0.121 nan 8.250 nan 0.000 0.475 100 V N -0.548 119.363 119.914 -0.005 0.000 5.082 100 V HA 0.435 4.555 4.120 -0.000 0.000 0.154 100 V C -0.203 175.889 176.094 -0.004 0.000 0.918 100 V CA 0.130 62.427 62.300 -0.005 0.000 1.435 100 V CB 1.076 32.896 31.823 -0.005 0.000 2.319 100 V HN 1.008 nan 8.190 nan 0.000 0.393 101 T N -2.333 112.219 114.554 -0.003 0.000 2.663 101 T HA 0.385 4.735 4.350 -0.000 0.000 0.305 101 T C 0.095 174.794 174.700 -0.002 0.000 1.660 101 T CA -0.697 61.402 62.100 -0.003 0.000 0.976 101 T CB 2.442 71.309 68.868 -0.002 0.000 1.705 101 T HN 0.153 nan 8.240 nan 0.000 0.494 102 R N 0.026 120.525 120.500 -0.002 0.000 2.075 102 R HA 0.149 4.489 4.340 -0.000 0.000 0.220 102 R C 1.907 178.207 176.300 -0.001 0.000 1.118 102 R CA 0.496 56.596 56.100 -0.001 0.000 0.986 102 R CB -0.079 30.220 30.300 -0.001 0.000 0.884 102 R HN 0.371 nan 8.270 nan 0.000 0.439 103 K N 0.854 121.254 120.400 -0.001 0.000 2.283 103 K HA -0.175 4.145 4.320 -0.000 0.000 0.202 103 K C 1.828 178.428 176.600 -0.000 0.000 1.048 103 K CA 1.127 57.414 56.287 -0.000 0.000 0.948 103 K CB -0.001 32.499 32.500 -0.000 0.000 0.742 103 K HN 0.310 nan 8.250 nan 0.000 0.458 104 Q N 0.201 120.000 119.800 -0.001 0.000 2.212 104 Q HA 0.018 4.358 4.340 -0.000 0.000 0.199 104 Q C 1.611 177.610 176.000 -0.001 0.000 0.950 104 Q CA 0.403 56.206 55.803 -0.001 0.000 0.863 104 Q CB 0.362 29.099 28.738 -0.001 0.000 0.944 104 Q HN 0.077 nan 8.270 nan 0.000 0.465 105 I N 0.802 121.372 120.570 -0.001 0.000 2.928 105 I HA -0.115 4.055 4.170 -0.000 0.000 0.266 105 I C 1.767 177.884 176.117 -0.000 0.000 1.234 105 I CA 0.995 62.294 61.300 -0.001 0.000 1.483 105 I CB -0.683 37.316 38.000 -0.002 0.000 1.097 105 I HN 0.276 nan 8.210 nan 0.000 0.455 106 E N 1.243 121.443 120.200 -0.000 0.000 2.158 106 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 106 E C 2.093 178.694 176.600 0.001 0.000 0.982 106 E CA 0.914 57.314 56.400 0.001 0.000 0.823 106 E CB 0.136 29.836 29.700 0.000 0.000 0.766 106 E HN 0.575 nan 8.360 nan 0.000 0.468 107 E N -0.217 119.984 120.200 0.001 0.000 2.340 107 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 107 E C 1.441 178.043 176.600 0.002 0.000 0.996 107 E CA 0.290 56.691 56.400 0.002 0.000 0.869 107 E CB 0.127 29.828 29.700 0.002 0.000 0.835 107 E HN 0.191 nan 8.360 nan 0.000 0.493 108 I N 1.526 122.097 120.570 0.002 0.000 2.761 108 I HA -0.020 4.150 4.170 -0.000 0.000 0.261 108 I C 2.277 178.396 176.117 0.003 0.000 1.198 108 I CA 0.980 62.282 61.300 0.003 0.000 1.482 108 I CB -0.889 37.112 38.000 0.002 0.000 1.100 108 I HN 0.213 nan 8.210 nan 0.000 0.445 109 A N 0.498 123.319 122.820 0.002 0.000 2.123 109 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 109 A C 2.121 179.708 177.584 0.003 0.000 1.152 109 A CA 0.461 52.499 52.037 0.003 0.000 0.728 109 A CB -0.256 18.745 19.000 0.002 0.000 0.814 109 A HN 0.278 nan 8.150 nan 0.000 0.464 110 K N -0.176 120.226 120.400 0.003 0.000 2.432 110 K HA -0.050 4.270 4.320 -0.000 0.000 0.196 110 K C 1.599 178.202 176.600 0.005 0.000 1.038 110 K CA 1.453 57.742 56.287 0.004 0.000 0.986 110 K CB -0.009 32.493 32.500 0.003 0.000 0.782 110 K HN 0.684 nan 8.250 nan 0.000 0.485 111 T N -2.544 112.013 114.554 0.005 0.000 2.990 111 T HA 0.092 4.442 4.350 -0.000 0.000 0.249 111 T C 1.596 176.300 174.700 0.007 0.000 1.039 111 T CA -0.108 61.996 62.100 0.006 0.000 1.036 111 T CB 0.223 69.095 68.868 0.007 0.000 0.994 111 T HN -0.029 nan 8.240 nan 0.000 0.489 112 K N 0.455 120.859 120.400 0.006 0.000 2.487 112 K HA 0.145 4.465 4.320 -0.000 0.000 0.192 112 K C 1.801 178.405 176.600 0.007 0.000 1.027 112 K CA 0.004 56.295 56.287 0.007 0.000 1.054 112 K CB -0.216 32.288 32.500 0.006 0.000 0.824 112 K HN 0.162 nan 8.250 nan 0.000 0.510 113 M N 0.636 120.240 119.600 0.006 0.000 2.143 113 M HA -0.140 4.340 4.480 -0.000 0.000 0.258 113 M C -0.944 175.360 176.300 0.007 0.000 1.071 113 M CA 1.676 56.980 55.300 0.006 0.000 1.088 113 M CB -1.957 30.646 32.600 0.005 0.000 1.360 113 M HN 0.018 nan 8.290 nan 0.000 0.404 114 P HA -0.146 nan 4.420 nan 0.000 0.216 114 P C 0.678 177.984 177.300 0.009 0.000 1.150 114 P CA 1.519 64.624 63.100 0.009 0.000 0.843 114 P CB -0.013 31.693 31.700 0.009 0.000 0.787 115 D N -2.294 118.111 120.400 0.009 0.000 2.440 115 D HA 0.084 4.724 4.640 -0.000 0.000 0.216 115 D C 0.073 176.377 176.300 0.007 0.000 1.150 115 D CA -0.133 53.872 54.000 0.009 0.000 0.832 115 D CB -0.023 40.783 40.800 0.010 0.000 0.992 115 D HN -0.111 nan 8.370 nan 0.000 0.502 116 L N 0.726 121.952 121.223 0.006 0.000 2.416 116 L HA 0.444 4.784 4.340 -0.000 0.000 0.262 116 L C -0.305 176.568 176.870 0.005 0.000 1.093 116 L CA -0.366 54.477 54.840 0.005 0.000 0.801 116 L CB 1.124 43.186 42.059 0.005 0.000 1.191 116 L HN -0.104 nan 8.230 nan 0.000 0.459 117 N N 2.261 120.963 118.700 0.004 0.000 2.416 117 N HA 0.402 5.142 4.740 -0.000 0.000 0.265 117 N C 0.012 175.524 175.510 0.003 0.000 1.195 117 N CA 0.828 53.880 53.050 0.004 0.000 0.943 117 N CB 0.394 38.883 38.487 0.003 0.000 1.115 117 N HN 0.831 nan 8.380 nan 0.000 0.481 118 A N 2.963 125.785 122.820 0.004 0.000 5.100 118 A HA -0.219 4.101 4.320 -0.000 0.000 0.533 118 A C 0.284 177.870 177.584 0.004 0.000 1.142 118 A CA -0.051 51.988 52.037 0.004 0.000 0.463 118 A CB -0.551 18.451 19.000 0.003 0.000 3.021 118 A HN 0.830 nan 8.150 nan 0.000 0.487 119 N N 0.053 118.755 118.700 0.004 0.000 2.235 119 N HA 0.144 4.884 4.740 -0.000 0.000 0.209 119 N C 0.071 175.583 175.510 0.003 0.000 1.122 119 N CA 0.622 53.674 53.050 0.004 0.000 0.845 119 N CB 0.307 38.797 38.487 0.004 0.000 1.004 119 N HN 0.610 nan 8.380 nan 0.000 0.499 120 S N 0.115 115.817 115.700 0.003 0.000 2.681 120 S HA 0.357 4.827 4.470 -0.000 0.000 0.270 120 S C 1.633 176.235 174.600 0.002 0.000 1.209 120 S CA -0.522 57.680 58.200 0.003 0.000 0.988 120 S CB 1.350 64.551 63.200 0.002 0.000 1.006 120 S HN 0.095 nan 8.310 nan 0.000 0.558 121 L N 0.489 121.713 121.223 0.002 0.000 2.354 121 L HA 0.148 4.488 4.340 -0.000 0.000 0.212 121 L C 2.180 179.051 176.870 0.001 0.000 1.091 121 L CA 0.717 55.559 54.840 0.002 0.000 0.828 121 L CB -0.256 41.804 42.059 0.002 0.000 0.973 121 L HN 0.671 nan 8.230 nan 0.000 0.461 122 E N 0.601 120.802 120.200 0.001 0.000 2.112 122 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 122 E C 2.188 178.789 176.600 0.001 0.000 0.979 122 E CA 0.944 57.344 56.400 0.001 0.000 0.814 122 E CB 0.043 29.743 29.700 0.001 0.000 0.762 122 E HN 0.427 nan 8.360 nan 0.000 0.460 123 A N 1.162 123.983 122.820 0.001 0.000 2.119 123 A HA 0.116 4.436 4.320 -0.000 0.000 0.216 123 A C 2.240 179.825 177.584 0.002 0.000 1.152 123 A CA 1.085 53.123 52.037 0.001 0.000 0.708 123 A CB -0.177 18.824 19.000 0.002 0.000 0.805 123 A HN 0.246 nan 8.150 nan 0.000 0.460 124 A N -0.632 122.189 122.820 0.002 0.000 1.929 124 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 124 A C 1.987 179.572 177.584 0.001 0.000 1.176 124 A CA 1.556 53.594 52.037 0.002 0.000 0.628 124 A CB -0.355 18.647 19.000 0.002 0.000 0.816 124 A HN 0.395 nan 8.150 nan 0.000 0.444 125 M N -0.183 119.418 119.600 0.001 0.000 2.492 125 M HA 0.032 4.512 4.480 -0.000 0.000 0.262 125 M C 1.452 177.752 176.300 -0.000 0.000 1.090 125 M CA 0.990 56.290 55.300 0.000 0.000 1.110 125 M CB -0.969 31.631 32.600 0.000 0.000 1.407 125 M HN 0.379 nan 8.290 nan 0.000 0.470 126 K N -0.073 120.328 120.400 0.000 0.000 2.296 126 K HA 0.012 4.332 4.320 -0.000 0.000 0.200 126 K C 1.712 178.312 176.600 -0.000 0.000 1.048 126 K CA 0.713 57.000 56.287 -0.000 0.000 0.966 126 K CB 0.109 32.609 32.500 0.000 0.000 0.754 126 K HN 0.146 nan 8.250 nan 0.000 0.466 127 I N 1.061 121.631 120.570 0.000 0.000 2.584 127 I HA -0.166 4.004 4.170 -0.000 0.000 0.255 127 I C 1.674 177.791 176.117 -0.001 0.000 1.145 127 I CA 0.840 62.140 61.300 -0.000 0.000 1.462 127 I CB -0.035 37.965 38.000 0.001 0.000 1.102 127 I HN 0.061 nan 8.210 nan 0.000 0.433 128 I N 0.191 120.761 120.570 -0.001 0.000 3.176 128 I HA -0.151 4.019 4.170 -0.000 0.000 0.275 128 I C 2.196 178.311 176.117 -0.003 0.000 1.298 128 I CA 1.043 62.342 61.300 -0.002 0.000 1.445 128 I CB -1.281 36.718 38.000 -0.001 0.000 1.075 128 I HN 0.425 nan 8.210 nan 0.000 0.482 129 E N 1.150 121.349 120.200 -0.002 0.000 2.276 129 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 129 E C 2.288 178.886 176.600 -0.003 0.000 0.983 129 E CA 0.702 57.101 56.400 -0.003 0.000 0.861 129 E CB 0.119 29.817 29.700 -0.002 0.000 0.817 129 E HN 0.394 nan 8.360 nan 0.000 0.485 130 G N 0.190 108.988 108.800 -0.003 0.000 2.411 130 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.213 130 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.213 130 G C 1.681 176.578 174.900 -0.004 0.000 1.166 130 G CA 1.160 46.258 45.100 -0.003 0.000 0.802 130 G HN 0.385 nan 8.290 nan 0.000 0.533 131 T N -1.527 113.024 114.554 -0.004 0.000 3.113 131 T HA 0.479 4.829 4.350 -0.000 0.000 0.256 131 T C 2.220 176.916 174.700 -0.007 0.000 1.131 131 T CA 1.160 63.257 62.100 -0.005 0.000 1.074 131 T CB 0.373 69.239 68.868 -0.005 0.000 0.944 131 T HN 0.243 nan 8.240 nan 0.000 0.516 132 A N 2.354 125.170 122.820 -0.007 0.000 1.887 132 A HA 0.234 4.554 4.320 -0.000 0.000 0.212 132 A C 2.286 179.865 177.584 -0.008 0.000 1.198 132 A CA 0.474 52.506 52.037 -0.008 0.000 0.628 132 A CB -0.215 18.781 19.000 -0.007 0.000 0.847 132 A HN 0.441 nan 8.150 nan 0.000 0.449 133 K N 0.075 120.471 120.400 -0.007 0.000 2.432 133 K HA 0.036 4.356 4.320 -0.000 0.000 0.196 133 K C 1.689 178.285 176.600 -0.007 0.000 1.038 133 K CA 0.885 57.168 56.287 -0.006 0.000 0.986 133 K CB 0.010 32.507 32.500 -0.005 0.000 0.782 133 K HN 0.361 nan 8.250 nan 0.000 0.485 134 S N 0.081 115.777 115.700 -0.007 0.000 2.558 134 S HA 0.085 4.555 4.470 -0.000 0.000 0.217 134 S C 1.281 175.876 174.600 -0.009 0.000 0.975 134 S CA 0.277 58.473 58.200 -0.007 0.000 0.912 134 S CB 0.160 63.356 63.200 -0.006 0.000 0.776 134 S HN 0.192 nan 8.310 nan 0.000 0.526 135 M N 0.132 119.726 119.600 -0.011 0.000 3.204 135 M HA 0.397 4.877 4.480 -0.000 0.000 0.189 135 M C 0.588 176.880 176.300 -0.014 0.000 1.723 135 M CA 1.477 56.768 55.300 -0.014 0.000 1.510 135 M CB 0.235 32.825 32.600 -0.017 0.000 0.954 135 M HN 0.199 nan 8.290 nan 0.000 0.583 136 G N 1.526 110.317 108.800 -0.014 0.000 4.713 136 G HA2 0.301 4.261 3.960 -0.000 0.000 0.227 136 G HA3 0.301 4.261 3.960 -0.000 0.000 0.227 136 G C -0.993 173.899 174.900 -0.013 0.000 2.776 136 G CA -0.423 44.669 45.100 -0.013 0.000 0.692 136 G HN 0.366 nan 8.290 nan 0.000 0.221 137 I N 1.429 121.993 120.570 -0.012 0.000 2.623 137 I HA 0.277 4.447 4.170 -0.000 0.000 0.275 137 I C 0.033 176.145 176.117 -0.008 0.000 1.108 137 I CA -0.490 60.804 61.300 -0.011 0.000 1.120 137 I CB 1.600 39.593 38.000 -0.012 0.000 1.249 137 I HN 0.195 nan 8.210 nan 0.000 0.500 138 E N 4.865 125.060 120.200 -0.007 0.000 2.338 138 E HA 0.305 4.655 4.350 -0.000 0.000 0.272 138 E C -0.465 176.132 176.600 -0.005 0.000 1.029 138 E CA -0.602 55.795 56.400 -0.006 0.000 0.872 138 E CB 1.446 31.142 29.700 -0.006 0.000 1.015 138 E HN 0.412 nan 8.360 nan 0.000 0.417 139 V N 2.748 122.659 119.914 -0.005 0.000 2.385 139 V HA 0.458 4.578 4.120 -0.000 0.000 0.269 139 V C 0.026 176.118 176.094 -0.003 0.000 1.043 139 V CA -0.493 61.805 62.300 -0.004 0.000 0.906 139 V CB 0.825 32.646 31.823 -0.003 0.000 0.995 139 V HN 0.397 nan 8.190 nan 0.000 0.467 140 V N 0.000 119.912 119.914 -0.003 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 140 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556