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 1oln_1_A 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 0.000 175.840 176.000 -0.267 0.000 1.003 8 Q CA 0.000 55.666 55.803 -0.228 0.000 1.022 8 Q CB 0.000 28.653 28.738 -0.142 0.000 1.108 9 I N 0.511 120.901 120.570 -0.301 0.000 2.707 9 I HA 0.780 4.953 4.170 0.006 0.000 0.309 9 I C -1.183 174.836 176.117 -0.164 0.000 1.001 9 I CA -0.366 60.772 61.300 -0.269 0.000 1.129 9 I CB 1.738 39.547 38.000 -0.318 0.000 1.308 9 I HN 0.499 nan 8.210 nan 0.000 0.466 10 K N 5.013 125.349 120.400 -0.108 0.000 2.469 10 K HA 0.907 5.230 4.320 0.006 0.000 0.254 10 K C -1.673 174.898 176.600 -0.047 0.000 0.939 10 K CA -0.847 55.404 56.287 -0.060 0.000 0.812 10 K CB 2.137 34.617 32.500 -0.035 0.000 1.301 10 K HN 0.779 nan 8.250 nan 0.000 0.433 11 L N -0.953 120.250 121.223 -0.033 0.000 2.838 11 L HA 0.381 4.724 4.340 0.006 0.000 0.266 11 L C -1.402 175.443 176.870 -0.042 0.000 1.040 11 L CA -1.181 53.633 54.840 -0.044 0.000 0.906 11 L CB 2.016 44.035 42.059 -0.068 0.000 1.501 11 L HN 0.608 nan 8.230 nan 0.000 0.407 12 Q N 1.921 121.684 119.800 -0.062 0.000 2.462 12 Q HA 0.656 4.999 4.340 0.006 0.000 0.247 12 Q C -1.481 174.451 176.000 -0.113 0.000 1.044 12 Q CA -0.352 55.411 55.803 -0.066 0.000 0.803 12 Q CB 1.455 30.156 28.738 -0.063 0.000 1.190 12 Q HN 0.421 nan 8.270 nan 0.000 0.507 13 L N 3.078 124.206 121.223 -0.158 0.000 2.325 13 L HA 0.567 4.910 4.340 0.006 0.000 0.279 13 L C -2.067 174.795 176.870 -0.013 0.000 1.054 13 L CA -2.448 52.247 54.840 -0.242 0.000 0.804 13 L CB 0.410 42.004 42.059 -0.774 0.000 1.200 13 L HN 0.275 nan 8.230 nan 0.000 0.436 14 P HA 0.007 nan 4.420 nan 0.000 0.270 14 P C 0.263 177.668 177.300 0.174 0.000 1.223 14 P CA -0.117 63.001 63.100 0.030 0.000 0.785 14 P CB 0.807 32.509 31.700 0.002 0.000 0.923 15 A N 3.431 126.299 122.820 0.080 0.000 2.481 15 A HA -0.116 4.207 4.320 0.006 0.000 0.204 15 A C 1.580 179.185 177.584 0.035 0.000 1.187 15 A CA 1.981 54.035 52.037 0.028 0.000 0.928 15 A CB -1.897 17.102 19.000 -0.001 0.000 0.788 15 A HN 0.657 nan 8.150 nan 0.000 0.548 16 G N 0.684 109.493 108.800 0.015 0.000 3.064 16 G HA2 0.486 4.450 3.960 0.006 0.000 0.286 16 G HA3 0.486 4.450 3.960 0.006 0.000 0.286 16 G C -0.242 174.683 174.900 0.042 0.000 0.834 16 G CA 0.116 45.224 45.100 0.014 0.000 1.856 16 G HN 0.738 nan 8.290 nan 0.000 0.559 17 K N -0.283 120.168 120.400 0.085 0.000 2.636 17 K HA 0.679 5.003 4.320 0.006 0.000 0.268 17 K C -1.174 175.426 176.600 -0.001 0.000 0.958 17 K CA -0.804 55.504 56.287 0.035 0.000 0.875 17 K CB 0.968 33.477 32.500 0.014 0.000 1.382 17 K HN 0.875 nan 8.250 nan 0.000 0.405 18 A N 0.259 123.040 122.820 -0.065 0.000 2.483 18 A HA 0.757 5.080 4.320 0.006 0.000 0.294 18 A C 0.008 177.518 177.584 -0.123 0.000 1.077 18 A CA 0.122 52.057 52.037 -0.170 0.000 0.633 18 A CB 0.710 19.543 19.000 -0.279 0.000 1.318 18 A HN 1.190 nan 8.150 nan 0.000 0.455 19 T N -1.630 112.838 114.554 -0.143 0.000 7.249 19 T HA -0.120 4.233 4.350 0.006 0.000 0.292 19 T C -1.869 172.791 174.700 -0.067 0.000 2.129 19 T CA 0.863 62.912 62.100 -0.085 0.000 3.582 19 T CB -2.953 65.885 68.868 -0.050 0.000 1.246 19 T HN 1.040 nan 8.240 nan 0.000 0.778 20 P HA 0.505 nan 4.420 nan 0.000 0.267 20 P C 1.054 178.322 177.300 -0.054 0.000 1.200 20 P CA 0.743 63.811 63.100 -0.054 0.000 0.772 20 P CB 0.565 32.233 31.700 -0.054 0.000 0.855 21 A N 5.187 127.982 122.820 -0.041 0.000 1.832 21 A HA -0.057 4.267 4.320 0.006 0.000 0.214 21 A C -0.407 177.151 177.584 -0.042 0.000 1.200 21 A CA 1.604 53.617 52.037 -0.039 0.000 0.610 21 A CB -2.276 16.706 19.000 -0.031 0.000 0.842 21 A HN 0.407 nan 8.150 nan 0.000 0.444 22 P HA -0.137 nan 4.420 nan 0.000 0.213 22 P C -1.318 175.956 177.300 -0.045 0.000 1.170 22 P CA 2.175 65.253 63.100 -0.037 0.000 0.902 22 P CB -1.026 30.656 31.700 -0.030 0.000 0.789 23 P HA -0.095 nan 4.420 nan 0.000 0.212 23 P C 1.472 178.723 177.300 -0.081 0.000 1.180 23 P CA 1.279 64.339 63.100 -0.067 0.000 0.906 23 P CB -0.604 31.050 31.700 -0.077 0.000 0.782 24 V N -1.302 118.556 119.914 -0.094 0.000 2.686 24 V HA 0.253 4.376 4.120 0.006 0.000 0.213 24 V C 2.188 178.241 176.094 -0.069 0.000 1.163 24 V CA 0.884 63.125 62.300 -0.098 0.000 1.208 24 V CB -1.923 29.815 31.823 -0.141 0.000 0.840 24 V HN 0.295 nan 8.190 nan 0.000 0.505 25 G N 1.906 110.668 108.800 -0.064 0.000 3.652 25 G HA2 -0.350 3.614 3.960 0.006 0.000 0.270 25 G HA3 -0.350 3.614 3.960 0.006 0.000 0.270 25 G C -0.349 174.519 174.900 -0.053 0.000 0.886 25 G CA 1.999 47.069 45.100 -0.051 0.000 0.746 25 G HN 0.523 nan 8.290 nan 0.000 1.316 26 P HA -0.272 nan 4.420 nan 0.000 0.225 26 P C 2.176 179.431 177.300 -0.076 0.000 1.154 26 P CA 3.317 66.379 63.100 -0.063 0.000 0.933 26 P CB -0.633 31.035 31.700 -0.054 0.000 0.790 27 A N 0.273 123.059 122.820 -0.058 0.000 2.007 27 A HA -0.243 4.080 4.320 0.006 0.000 0.214 27 A C 2.243 179.821 177.584 -0.009 0.000 1.302 27 A CA 2.938 54.953 52.037 -0.036 0.000 0.770 27 A CB -1.823 17.162 19.000 -0.025 0.000 0.831 27 A HN 0.342 nan 8.150 nan 0.000 0.491 28 L N -2.357 118.879 121.223 0.022 0.000 2.395 28 L HA 0.226 4.570 4.340 0.006 0.000 0.218 28 L C 2.057 178.918 176.870 -0.015 0.000 1.130 28 L CA 1.384 56.280 54.840 0.094 0.000 0.826 28 L CB -1.094 40.904 42.059 -0.100 0.000 0.941 28 L HN 0.378 nan 8.230 nan 0.000 0.451 29 G N 1.266 110.029 108.800 -0.062 0.000 2.535 29 G HA2 -0.230 3.734 3.960 0.006 0.000 0.218 29 G HA3 -0.230 3.734 3.960 0.006 0.000 0.218 29 G C 1.403 176.253 174.900 -0.083 0.000 1.122 29 G CA 0.742 45.802 45.100 -0.067 0.000 0.769 29 G HN 0.788 nan 8.290 nan 0.000 0.549 30 Q N -1.332 118.379 119.800 -0.149 0.000 2.247 30 Q HA 0.242 4.585 4.340 0.006 0.000 0.204 30 Q C 1.032 176.859 176.000 -0.288 0.000 0.872 30 Q CA 0.026 55.701 55.803 -0.214 0.000 0.951 30 Q CB -0.031 28.550 28.738 -0.262 0.000 1.099 30 Q HN 0.578 nan 8.270 nan 0.000 0.501 31 H N -0.627 118.401 119.070 -0.070 0.000 2.750 31 H HA 0.316 4.876 4.556 0.008 0.000 0.263 31 H C 1.022 176.316 175.328 -0.057 0.000 0.964 31 H CA 0.621 56.627 56.048 -0.070 0.000 1.205 31 H CB 1.558 31.261 29.762 -0.099 0.000 1.454 31 H HN 0.466 nan 8.280 nan 0.000 0.503 32 G N 0.158 108.983 108.800 0.040 0.000 2.624 32 G HA2 -0.232 3.731 3.960 0.006 0.000 0.190 32 G HA3 -0.232 3.731 3.960 0.006 0.000 0.190 32 G C 0.019 174.935 174.900 0.027 0.000 1.008 32 G CA -0.040 45.080 45.100 0.034 0.000 0.731 32 G HN 0.149 nan 8.290 nan 0.000 0.478 33 V N 1.602 121.491 119.914 -0.041 0.000 2.928 33 V HA 0.226 4.349 4.120 0.006 0.000 0.307 33 V C 0.464 176.532 176.094 -0.043 0.000 1.105 33 V CA 0.732 62.941 62.300 -0.151 0.000 1.223 33 V CB 0.423 31.970 31.823 -0.461 0.000 0.930 33 V HN 0.553 nan 8.190 nan 0.000 0.499 34 N N 4.441 123.196 118.700 0.092 0.000 2.678 34 N HA 0.375 5.118 4.740 0.006 0.000 0.231 34 N C 0.928 176.523 175.510 0.143 0.000 1.038 34 N CA -0.729 52.413 53.050 0.153 0.000 0.932 34 N CB 0.810 39.443 38.487 0.243 0.000 1.176 34 N HN 0.539 nan 8.380 nan 0.000 0.511 35 I N 0.592 121.191 120.570 0.049 0.000 2.345 35 I HA -0.502 3.671 4.170 0.006 0.000 0.228 35 I C 2.511 178.699 176.117 0.119 0.000 0.960 35 I CA 1.926 63.260 61.300 0.056 0.000 1.262 35 I CB -1.141 36.867 38.000 0.013 0.000 0.969 35 I HN 0.674 nan 8.210 nan 0.000 0.385 36 M N 0.305 119.963 119.600 0.097 0.000 2.190 36 M HA -0.333 4.150 4.480 0.006 0.000 0.252 36 M C 2.296 178.693 176.300 0.161 0.000 1.076 36 M CA 2.337 57.697 55.300 0.100 0.000 1.079 36 M CB -0.511 32.139 32.600 0.084 0.000 1.303 36 M HN 0.355 nan 8.290 nan 0.000 0.412 37 E N -0.838 119.510 120.200 0.247 0.000 2.077 37 E HA -0.216 4.138 4.350 0.006 0.000 0.193 37 E C 1.795 178.675 176.600 0.466 0.000 0.989 37 E CA 1.536 58.129 56.400 0.321 0.000 0.800 37 E CB -0.260 29.651 29.700 0.352 0.000 0.746 37 E HN 0.588 nan 8.360 nan 0.000 0.452 38 F N 1.155 121.302 119.950 0.328 0.000 2.128 38 F HA -0.170 4.360 4.527 0.005 0.000 0.295 38 F C 2.286 178.125 175.800 0.065 0.000 1.100 38 F CA 0.699 58.796 58.000 0.161 0.000 1.260 38 F CB -0.913 37.964 39.000 -0.204 0.000 1.009 38 F HN 0.080 nan 8.300 nan 0.000 0.476 39 C N 1.652 120.908 119.300 -0.075 0.000 2.367 39 C HA -0.254 4.209 4.460 0.006 0.000 0.276 39 C C 2.757 177.738 174.990 -0.015 0.000 1.195 39 C CA 1.610 60.530 59.018 -0.164 0.000 1.756 39 C CB -1.351 26.342 27.740 -0.078 0.000 2.046 39 C HN 0.433 nan 8.230 nan 0.000 0.453 40 K N 0.208 120.647 120.400 0.065 0.000 2.057 40 K HA -0.110 4.214 4.320 0.006 0.000 0.206 40 K C 2.380 179.063 176.600 0.138 0.000 1.050 40 K CA 1.050 57.389 56.287 0.087 0.000 0.935 40 K CB -0.313 32.242 32.500 0.090 0.000 0.715 40 K HN 0.486 nan 8.250 nan 0.000 0.439 41 R N 0.295 120.937 120.500 0.237 0.000 2.070 41 R HA -0.129 4.214 4.340 0.006 0.000 0.232 41 R C 2.323 178.885 176.300 0.436 0.000 1.138 41 R CA 1.627 57.955 56.100 0.380 0.000 0.936 41 R CB -0.485 30.185 30.300 0.617 0.000 0.839 41 R HN 0.157 nan 8.270 nan 0.000 0.429 42 F N 2.577 122.618 119.950 0.153 0.000 2.025 42 F HA -0.255 4.274 4.527 0.003 0.000 0.297 42 F C 1.825 177.641 175.800 0.026 0.000 1.132 42 F CA 1.759 59.762 58.000 0.005 0.000 1.191 42 F CB -0.529 38.020 39.000 -0.751 0.000 0.963 42 F HN -0.004 nan 8.300 nan 0.000 0.481 43 N N 0.825 119.534 118.700 0.015 0.000 2.513 43 N HA -0.142 4.601 4.740 0.006 0.000 0.187 43 N C 1.705 177.171 175.510 -0.073 0.000 1.056 43 N CA 0.957 53.967 53.050 -0.066 0.000 0.907 43 N CB -0.637 37.870 38.487 0.033 0.000 0.954 43 N HN 0.513 nan 8.380 nan 0.000 0.445 44 A N 1.987 124.799 122.820 -0.015 0.000 1.826 44 A HA -0.130 4.193 4.320 0.006 0.000 0.214 44 A C 2.026 179.587 177.584 -0.039 0.000 1.212 44 A CA 1.335 53.375 52.037 0.004 0.000 0.605 44 A CB -0.434 18.604 19.000 0.063 0.000 0.861 44 A HN 0.413 nan 8.150 nan 0.000 0.447 45 E N 0.513 120.687 120.200 -0.043 0.000 2.274 45 E HA -0.117 4.236 4.350 0.006 0.000 0.194 45 E C 1.386 177.904 176.600 -0.136 0.000 0.996 45 E CA 1.445 57.805 56.400 -0.067 0.000 0.840 45 E CB -1.107 28.568 29.700 -0.041 0.000 0.772 45 E HN 0.604 nan 8.360 nan 0.000 0.491 46 T N -1.938 112.456 114.554 -0.267 0.000 3.361 46 T HA 0.415 4.768 4.350 0.006 0.000 0.251 46 T C 1.523 176.116 174.700 -0.178 0.000 1.131 46 T CA 0.423 62.322 62.100 -0.335 0.000 1.001 46 T CB 0.317 68.744 68.868 -0.735 0.000 1.003 46 T HN 0.239 nan 8.240 nan 0.000 0.558 47 A N 2.236 124.987 122.820 -0.114 0.000 1.911 47 A HA 0.060 4.383 4.320 0.006 0.000 0.212 47 A C 2.116 179.674 177.584 -0.044 0.000 1.189 47 A CA 0.762 52.761 52.037 -0.063 0.000 0.639 47 A CB -0.304 18.670 19.000 -0.043 0.000 0.839 47 A HN 0.509 nan 8.150 nan 0.000 0.449 48 D N 0.670 121.044 120.400 -0.045 0.000 2.133 48 D HA -0.134 4.509 4.640 0.006 0.000 0.195 48 D C 0.246 176.533 176.300 -0.022 0.000 0.997 48 D CA 1.336 55.320 54.000 -0.028 0.000 0.840 48 D CB -0.199 40.585 40.800 -0.027 0.000 0.947 48 D HN 0.402 nan 8.370 nan 0.000 0.452 49 K N 0.355 120.735 120.400 -0.032 0.000 2.478 49 K HA 0.608 4.932 4.320 0.006 0.000 0.236 49 K C -0.866 175.722 176.600 -0.020 0.000 1.021 49 K CA -0.281 55.996 56.287 -0.015 0.000 1.010 49 K CB 2.245 34.739 32.500 -0.010 0.000 1.331 49 K HN 0.002 nan 8.250 nan 0.000 0.470 50 A N 0.931 123.749 122.820 -0.003 0.000 2.337 50 A HA 0.822 5.145 4.320 0.006 0.000 0.331 50 A C 1.053 178.658 177.584 0.035 0.000 1.137 50 A CA 0.108 52.147 52.037 0.003 0.000 0.807 50 A CB 0.886 19.885 19.000 -0.002 0.000 1.250 50 A HN 0.741 nan 8.150 nan 0.000 0.468 51 G N 0.058 108.885 108.800 0.046 0.000 2.308 51 G HA2 -0.189 3.775 3.960 0.006 0.000 0.221 51 G HA3 -0.189 3.775 3.960 0.006 0.000 0.221 51 G C 0.353 175.337 174.900 0.139 0.000 1.032 51 G CA 0.352 45.501 45.100 0.081 0.000 0.623 51 G HN 0.795 nan 8.290 nan 0.000 0.506 52 M N 1.334 121.009 119.600 0.125 0.000 2.359 52 M HA 0.545 5.028 4.480 0.006 0.000 0.322 52 M C 0.335 176.523 176.300 -0.187 0.000 1.166 52 M CA -0.433 54.950 55.300 0.138 0.000 1.067 52 M CB 1.447 34.172 32.600 0.208 0.000 1.523 52 M HN -0.034 nan 8.290 nan 0.000 0.467 53 I N 4.355 124.445 120.570 -0.800 0.000 2.301 53 I HA 0.257 4.430 4.170 0.006 0.000 0.292 53 I C -0.523 175.316 176.117 -0.463 0.000 1.046 53 I CA -0.439 60.463 61.300 -0.664 0.000 1.282 53 I CB 0.402 37.847 38.000 -0.925 0.000 1.409 53 I HN 0.583 nan 8.210 nan 0.000 0.484 54 L N 7.648 128.791 121.223 -0.132 0.000 2.341 54 L HA 0.743 5.087 4.340 0.006 0.000 0.278 54 L C -2.737 174.181 176.870 0.081 0.000 1.005 54 L CA -2.040 52.794 54.840 -0.011 0.000 0.818 54 L CB 1.700 43.792 42.059 0.054 0.000 1.259 54 L HN 0.223 nan 8.230 nan 0.000 0.418 55 P HA 0.206 nan 4.420 nan 0.000 0.286 55 P C -0.862 176.531 177.300 0.155 0.000 1.269 55 P CA -0.234 62.911 63.100 0.075 0.000 0.787 55 P CB 2.120 33.843 31.700 0.038 0.000 0.920 56 V N 4.637 124.662 119.914 0.185 0.000 2.680 56 V HA 0.418 4.541 4.120 0.006 0.000 0.309 56 V C -0.882 175.310 176.094 0.165 0.000 1.052 56 V CA -0.954 61.516 62.300 0.282 0.000 0.908 56 V CB 2.441 34.578 31.823 0.524 0.000 1.001 56 V HN 0.196 nan 8.190 nan 0.000 0.431 57 V N 7.955 127.969 119.914 0.166 0.000 2.275 57 V HA 0.417 4.541 4.120 0.006 0.000 0.272 57 V C 0.226 176.358 176.094 0.063 0.000 1.028 57 V CA -0.491 61.851 62.300 0.069 0.000 0.810 57 V CB 0.945 32.798 31.823 0.049 0.000 1.043 57 V HN 0.659 nan 8.190 nan 0.000 0.453 58 I N 4.163 124.694 120.570 -0.065 0.000 2.575 58 I HA 0.293 4.467 4.170 0.006 0.000 0.285 58 I C 0.491 176.506 176.117 -0.171 0.000 1.085 58 I CA 0.598 61.792 61.300 -0.176 0.000 1.403 58 I CB 1.697 39.377 38.000 -0.534 0.000 1.409 58 I HN 0.519 nan 8.210 nan 0.000 0.557 59 T N 5.679 120.145 114.554 -0.148 0.000 2.840 59 T HA 0.452 4.806 4.350 0.006 0.000 0.287 59 T C -0.296 174.149 174.700 -0.425 0.000 0.991 59 T CA -0.608 61.333 62.100 -0.266 0.000 0.964 59 T CB 1.674 70.398 68.868 -0.240 0.000 0.954 59 T HN 0.362 nan 8.240 nan 0.000 0.438 60 V N 1.419 121.096 119.914 -0.394 0.000 2.370 60 V HA 0.631 4.755 4.120 0.006 0.000 0.283 60 V C -0.961 174.925 176.094 -0.348 0.000 1.023 60 V CA -1.175 60.937 62.300 -0.314 0.000 0.857 60 V CB -0.191 31.548 31.823 -0.140 0.000 0.985 60 V HN 0.711 nan 8.190 nan 0.000 0.443 61 Y N 2.682 123.024 120.300 0.070 0.000 2.307 61 Y HA 0.361 4.915 4.550 0.006 0.000 0.324 61 Y C 1.749 177.674 175.900 0.041 0.000 1.238 61 Y CA -0.462 57.663 58.100 0.042 0.000 1.280 61 Y CB 0.824 39.304 38.460 0.033 0.000 1.248 61 Y HN 0.883 nan 8.280 nan 0.000 0.508 62 E N -0.116 120.194 120.200 0.183 0.000 2.271 62 E HA -0.331 4.022 4.350 0.006 0.000 0.209 62 E C 0.823 177.485 176.600 0.103 0.000 1.046 62 E CA 2.098 58.564 56.400 0.110 0.000 0.840 62 E CB -0.479 29.273 29.700 0.086 0.000 0.738 62 E HN 0.725 nan 8.360 nan 0.000 0.470 63 D N 0.096 120.573 120.400 0.129 0.000 2.344 63 D HA -0.020 4.623 4.640 0.006 0.000 0.242 63 D C 0.131 176.502 176.300 0.118 0.000 1.159 63 D CA 0.283 54.345 54.000 0.103 0.000 0.859 63 D CB 0.164 41.015 40.800 0.085 0.000 0.925 63 D HN 0.054 nan 8.370 nan 0.000 0.510 64 K N -0.941 119.536 120.400 0.130 0.000 3.572 64 K HA -0.198 4.125 4.320 0.006 0.000 0.306 64 K C 0.359 177.096 176.600 0.227 0.000 1.286 64 K CA 1.030 57.403 56.287 0.143 0.000 1.010 64 K CB -2.178 30.391 32.500 0.116 0.000 1.268 64 K HN 0.318 nan 8.250 nan 0.000 0.438 65 S N -0.586 115.247 115.700 0.222 0.000 2.617 65 S HA 0.633 5.106 4.470 0.006 0.000 0.259 65 S C -0.046 174.740 174.600 0.311 0.000 1.301 65 S CA 0.121 58.445 58.200 0.207 0.000 0.984 65 S CB 0.295 63.595 63.200 0.167 0.000 0.954 65 S HN 0.384 nan 8.310 nan 0.000 0.572 66 F N -1.242 118.791 119.950 0.138 0.000 2.741 66 F HA 0.694 5.225 4.527 0.005 0.000 0.311 66 F C -0.614 175.271 175.800 0.143 0.000 1.149 66 F CA -0.714 57.282 58.000 -0.006 0.000 0.930 66 F CB 1.034 39.958 39.000 -0.127 0.000 1.312 66 F HN 0.658 nan 8.300 nan 0.000 0.450 67 T N -0.625 114.120 114.554 0.318 0.000 2.838 67 T HA 0.901 5.254 4.350 0.006 0.000 0.292 67 T C -1.371 173.554 174.700 0.377 0.000 1.113 67 T CA -0.829 61.437 62.100 0.275 0.000 1.008 67 T CB 2.425 71.402 68.868 0.181 0.000 1.259 67 T HN 1.586 nan 8.240 nan 0.000 0.520 68 F N -0.555 119.458 119.950 0.106 0.000 2.669 68 F HA 0.677 5.205 4.527 0.002 0.000 0.315 68 F C -1.398 174.471 175.800 0.116 0.000 1.109 68 F CA -1.862 56.182 58.000 0.074 0.000 1.028 68 F CB 0.442 39.472 39.000 0.051 0.000 1.287 68 F HN 0.810 nan 8.300 nan 0.000 0.452 69 I N 1.222 121.895 120.570 0.172 0.000 2.385 69 I HA 0.727 4.900 4.170 0.006 0.000 0.294 69 I C -1.059 175.187 176.117 0.216 0.000 0.988 69 I CA -0.741 60.619 61.300 0.101 0.000 1.265 69 I CB 1.592 39.630 38.000 0.064 0.000 1.388 69 I HN 0.649 nan 8.210 nan 0.000 0.480 70 I N 6.651 127.327 120.570 0.176 0.000 2.321 70 I HA 0.369 4.542 4.170 0.006 0.000 0.291 70 I C 0.132 176.319 176.117 0.116 0.000 0.998 70 I CA 0.012 61.437 61.300 0.208 0.000 1.227 70 I CB 0.894 39.001 38.000 0.178 0.000 1.368 70 I HN 0.697 nan 8.210 nan 0.000 0.466 71 K N 3.262 123.731 120.400 0.115 0.000 2.393 71 K HA 0.581 4.904 4.320 0.006 0.000 0.241 71 K C -0.131 176.507 176.600 0.063 0.000 1.055 71 K CA -0.878 55.454 56.287 0.075 0.000 0.951 71 K CB 0.700 33.241 32.500 0.068 0.000 1.285 71 K HN 0.574 nan 8.250 nan 0.000 0.500 72 T N -0.102 114.483 114.554 0.052 0.000 2.913 72 T HA 0.208 4.561 4.350 0.006 0.000 0.297 72 T C -2.241 172.492 174.700 0.054 0.000 1.029 72 T CA -1.661 60.470 62.100 0.052 0.000 1.104 72 T CB 0.488 69.387 68.868 0.052 0.000 0.964 72 T HN 0.262 nan 8.240 nan 0.000 0.532 73 P HA 0.196 nan 4.420 nan 0.000 0.268 73 P C -2.550 174.811 177.300 0.101 0.000 1.208 73 P CA -1.267 61.859 63.100 0.044 0.000 0.777 73 P CB -0.902 30.854 31.700 0.093 0.000 0.875 74 P HA -0.080 nan 4.420 nan 0.000 0.269 74 P C 0.778 178.172 177.300 0.158 0.000 1.211 74 P CA 0.374 63.541 63.100 0.113 0.000 0.781 74 P CB 0.154 31.916 31.700 0.103 0.000 0.877 75 A N 2.174 125.057 122.820 0.105 0.000 1.855 75 A HA -0.173 4.150 4.320 0.006 0.000 0.215 75 A C 2.200 179.838 177.584 0.090 0.000 1.191 75 A CA 2.253 54.341 52.037 0.086 0.000 0.613 75 A CB -1.861 17.172 19.000 0.056 0.000 0.829 75 A HN 0.620 nan 8.150 nan 0.000 0.442 76 S N -0.618 115.137 115.700 0.091 0.000 2.374 76 S HA -0.262 4.212 4.470 0.006 0.000 0.227 76 S C 1.812 176.473 174.600 0.102 0.000 1.037 76 S CA 1.688 59.936 58.200 0.080 0.000 1.024 76 S CB -0.871 62.376 63.200 0.079 0.000 0.861 76 S HN 0.576 nan 8.310 nan 0.000 0.456 77 F N 2.645 122.604 119.950 0.015 0.000 2.051 77 F HA 0.048 4.578 4.527 0.004 0.000 0.296 77 F C 2.074 177.883 175.800 0.015 0.000 1.122 77 F CA 1.240 59.250 58.000 0.016 0.000 1.201 77 F CB -0.572 38.441 39.000 0.021 0.000 0.978 77 F HN 0.113 nan 8.300 nan 0.000 0.472 78 L N -0.057 121.207 121.223 0.069 0.000 2.043 78 L HA -0.289 4.054 4.340 0.006 0.000 0.212 78 L C 2.580 179.376 176.870 -0.124 0.000 1.075 78 L CA 1.413 56.221 54.840 -0.052 0.000 0.752 78 L CB -0.904 41.200 42.059 0.076 0.000 0.891 78 L HN 0.273 nan 8.230 nan 0.000 0.432 79 L N -0.481 120.705 121.223 -0.061 0.000 2.012 79 L HA -0.268 4.075 4.340 0.006 0.000 0.210 79 L C 2.712 179.523 176.870 -0.099 0.000 1.073 79 L CA 1.509 56.315 54.840 -0.057 0.000 0.748 79 L CB -0.448 41.599 42.059 -0.020 0.000 0.891 79 L HN 0.219 nan 8.230 nan 0.000 0.431 80 K N 0.137 120.456 120.400 -0.134 0.000 2.001 80 K HA -0.292 4.031 4.320 0.006 0.000 0.214 80 K C 2.149 178.631 176.600 -0.197 0.000 1.050 80 K CA 2.024 58.220 56.287 -0.151 0.000 0.934 80 K CB -0.177 32.219 32.500 -0.173 0.000 0.718 80 K HN 0.077 nan 8.250 nan 0.000 0.443 81 K N 0.506 120.706 120.400 -0.335 0.000 2.034 81 K HA -0.237 4.086 4.320 0.006 0.000 0.214 81 K C 2.031 178.536 176.600 -0.158 0.000 1.051 81 K CA 1.780 57.891 56.287 -0.294 0.000 0.931 81 K CB -0.296 31.962 32.500 -0.404 0.000 0.715 81 K HN 0.217 nan 8.250 nan 0.000 0.446 82 A N 0.608 123.350 122.820 -0.129 0.000 1.892 82 A HA -0.146 4.178 4.320 0.006 0.000 0.218 82 A C 2.259 179.807 177.584 -0.060 0.000 1.188 82 A CA 2.152 54.144 52.037 -0.075 0.000 0.631 82 A CB -0.984 17.983 19.000 -0.055 0.000 0.822 82 A HN 0.519 nan 8.150 nan 0.000 0.447 83 A N -1.765 121.017 122.820 -0.063 0.000 2.235 83 A HA 0.391 4.714 4.320 0.006 0.000 0.208 83 A C 1.879 179.435 177.584 -0.048 0.000 1.172 83 A CA 1.230 53.239 52.037 -0.047 0.000 0.786 83 A CB -1.174 17.801 19.000 -0.041 0.000 0.804 83 A HN 1.971 nan 8.150 nan 0.000 0.479 84 G N -0.220 108.543 108.800 -0.063 0.000 2.187 84 G HA2 -0.304 3.660 3.960 0.006 0.000 0.261 84 G HA3 -0.304 3.660 3.960 0.006 0.000 0.261 84 G C 0.312 175.181 174.900 -0.050 0.000 1.000 84 G CA 0.778 45.845 45.100 -0.056 0.000 0.718 84 G HN 1.276 nan 8.290 nan 0.000 0.519 85 I N -4.334 116.202 120.570 -0.056 0.000 3.062 85 I HA 0.895 5.068 4.170 0.006 0.000 0.318 85 I C 1.002 177.090 176.117 -0.048 0.000 1.026 85 I CA -0.938 60.337 61.300 -0.043 0.000 1.096 85 I CB 1.352 39.332 38.000 -0.033 0.000 1.348 85 I HN -0.103 nan 8.210 nan 0.000 0.543 86 E N 0.455 120.638 120.200 -0.028 0.000 2.413 86 E HA 0.261 4.614 4.350 0.006 0.000 0.203 86 E C -0.495 176.103 176.600 -0.003 0.000 0.957 86 E CA 0.475 56.865 56.400 -0.016 0.000 0.950 86 E CB 0.583 30.281 29.700 -0.003 0.000 0.957 86 E HN 0.551 nan 8.360 nan 0.000 0.497 87 K N -1.401 118.996 120.400 -0.005 0.000 2.509 87 K HA 0.570 4.893 4.320 0.006 0.000 0.266 87 K C -0.501 176.099 176.600 -0.000 0.000 0.987 87 K CA -0.750 55.540 56.287 0.005 0.000 0.868 87 K CB 1.951 34.456 32.500 0.008 0.000 1.421 87 K HN 0.028 nan 8.250 nan 0.000 0.444 88 G N 0.079 108.882 108.800 0.006 0.000 2.504 88 G HA2 0.244 4.207 3.960 0.006 0.000 0.288 88 G HA3 0.244 4.207 3.960 0.006 0.000 0.288 88 G C -0.223 174.679 174.900 0.003 0.000 1.182 88 G CA -0.351 44.751 45.100 0.004 0.000 0.894 88 G HN 0.415 nan 8.290 nan 0.000 0.521 89 S N -0.892 114.809 115.700 0.002 0.000 2.559 89 S HA 0.013 4.486 4.470 0.006 0.000 0.282 89 S C 1.889 176.492 174.600 0.004 0.000 1.336 89 S CA 0.558 58.758 58.200 0.002 0.000 1.037 89 S CB 0.697 63.898 63.200 0.001 0.000 0.853 89 S HN 1.283 nan 8.310 nan 0.000 0.523 90 S N 2.159 117.861 115.700 0.003 0.000 2.496 90 S HA 0.178 4.651 4.470 0.006 0.000 0.224 90 S C 0.275 174.877 174.600 0.004 0.000 0.996 90 S CA 0.146 58.348 58.200 0.004 0.000 0.927 90 S CB -0.285 62.917 63.200 0.003 0.000 0.774 90 S HN 0.810 nan 8.310 nan 0.000 0.524 91 E N 2.048 122.249 120.200 0.003 0.000 2.923 91 E HA 0.329 4.682 4.350 0.006 0.000 0.266 91 E C -2.998 173.603 176.600 0.002 0.000 1.157 91 E CA -2.239 54.162 56.400 0.003 0.000 0.795 91 E CB 1.630 31.331 29.700 0.002 0.000 1.454 91 E HN 0.286 nan 8.360 nan 0.000 0.386 92 P HA -0.130 nan 4.420 nan 0.000 0.265 92 P C 0.422 177.723 177.300 0.002 0.000 1.187 92 P CA 0.535 63.637 63.100 0.003 0.000 0.766 92 P CB 0.642 32.344 31.700 0.005 0.000 0.820 93 K N 2.036 122.437 120.400 0.002 0.000 4.018 93 K HA -0.325 3.998 4.320 0.006 0.000 0.416 93 K C 1.499 178.100 176.600 0.001 0.000 0.464 93 K CA 1.669 57.957 56.287 0.001 0.000 1.816 93 K CB -1.311 31.190 32.500 0.002 0.000 0.928 93 K HN 0.273 nan 8.250 nan 0.000 0.497 94 R N 0.886 121.387 120.500 0.001 0.000 2.115 94 R HA 0.035 4.378 4.340 0.006 0.000 0.226 94 R C -0.047 176.253 176.300 0.000 0.000 1.100 94 R CA 1.511 57.611 56.100 0.001 0.000 0.980 94 R CB 0.070 30.370 30.300 0.001 0.000 0.875 94 R HN 0.211 nan 8.270 nan 0.000 0.445 95 K N 1.062 121.462 120.400 0.000 0.000 2.637 95 K HA 0.301 4.624 4.320 0.006 0.000 0.248 95 K C -1.169 175.430 176.600 -0.001 0.000 0.971 95 K CA -0.618 55.669 56.287 -0.001 0.000 0.858 95 K CB 2.319 34.818 32.500 -0.000 0.000 1.170 95 K HN -0.164 nan 8.250 nan 0.000 0.443 96 I N 3.487 124.056 120.570 -0.002 0.000 2.371 96 I HA 0.016 4.189 4.170 0.006 0.000 0.290 96 I C 1.357 177.472 176.117 -0.004 0.000 1.028 96 I CA -0.376 60.922 61.300 -0.003 0.000 1.345 96 I CB 1.141 39.139 38.000 -0.003 0.000 1.407 96 I HN 0.571 nan 8.210 nan 0.000 0.501 97 V N 3.266 123.176 119.914 -0.005 0.000 3.578 97 V HA 0.721 4.844 4.120 0.006 0.000 0.290 97 V C 0.545 176.633 176.094 -0.010 0.000 1.376 97 V CA 0.551 62.847 62.300 -0.007 0.000 1.083 97 V CB 0.138 31.957 31.823 -0.006 0.000 0.911 97 V HN 0.834 nan 8.190 nan 0.000 0.433 98 G N 0.377 109.171 108.800 -0.011 0.000 2.488 98 G HA2 0.592 4.555 3.960 0.006 0.000 0.301 98 G HA3 0.592 4.555 3.960 0.006 0.000 0.301 98 G C -1.573 173.320 174.900 -0.013 0.000 1.339 98 G CA -0.355 44.737 45.100 -0.014 0.000 0.803 98 G HN 0.665 nan 8.290 nan 0.000 0.482 99 K N -1.958 118.433 120.400 -0.015 0.000 2.575 99 K HA 0.758 5.081 4.320 0.006 0.000 0.279 99 K C -1.315 175.276 176.600 -0.015 0.000 0.969 99 K CA -0.910 55.370 56.287 -0.013 0.000 0.868 99 K CB 2.147 34.641 32.500 -0.010 0.000 1.457 99 K HN 1.495 nan 8.250 nan 0.000 0.426 100 V N -2.200 117.706 119.914 -0.013 0.000 3.049 100 V HA 0.614 4.738 4.120 0.006 0.000 0.309 100 V C -0.115 175.973 176.094 -0.009 0.000 1.148 100 V CA -0.618 61.674 62.300 -0.014 0.000 0.990 100 V CB 1.285 33.098 31.823 -0.016 0.000 1.039 100 V HN 1.007 nan 8.190 nan 0.000 0.430 101 T N -0.321 114.228 114.554 -0.009 0.000 2.868 101 T HA 0.343 4.696 4.350 0.006 0.000 0.292 101 T C 0.971 175.669 174.700 -0.004 0.000 1.028 101 T CA -0.319 61.778 62.100 -0.006 0.000 1.059 101 T CB 1.196 70.061 68.868 -0.006 0.000 0.991 101 T HN 0.819 nan 8.240 nan 0.000 0.531 102 R N 0.384 120.882 120.500 -0.003 0.000 2.127 102 R HA -0.103 4.241 4.340 0.006 0.000 0.238 102 R C 2.051 178.351 176.300 -0.000 0.000 1.134 102 R CA 1.374 57.474 56.100 -0.001 0.000 0.975 102 R CB -0.400 29.900 30.300 -0.000 0.000 0.865 102 R HN 0.648 nan 8.270 nan 0.000 0.447 103 K N 0.861 121.260 120.400 -0.001 0.000 2.097 103 K HA -0.109 4.215 4.320 0.006 0.000 0.205 103 K C 2.000 178.600 176.600 -0.000 0.000 1.050 103 K CA 1.432 57.719 56.287 -0.000 0.000 0.938 103 K CB -0.042 32.457 32.500 -0.001 0.000 0.718 103 K HN 0.215 nan 8.250 nan 0.000 0.442 104 Q N -0.288 119.510 119.800 -0.003 0.000 2.084 104 Q HA -0.119 4.225 4.340 0.006 0.000 0.202 104 Q C 1.815 177.814 176.000 -0.001 0.000 0.978 104 Q CA 1.153 56.954 55.803 -0.004 0.000 0.844 104 Q CB -0.094 28.638 28.738 -0.010 0.000 0.898 104 Q HN 0.254 nan 8.270 nan 0.000 0.426 105 I N 1.050 121.620 120.570 -0.000 0.000 2.208 105 I HA -0.262 3.911 4.170 0.006 0.000 0.245 105 I C 2.221 178.342 176.117 0.006 0.000 1.097 105 I CA 1.483 62.785 61.300 0.003 0.000 1.363 105 I CB -0.982 37.020 38.000 0.003 0.000 1.051 105 I HN 0.339 nan 8.210 nan 0.000 0.413 106 E N 0.795 120.998 120.200 0.005 0.000 2.085 106 E HA -0.233 4.120 4.350 0.006 0.000 0.194 106 E C 2.024 178.629 176.600 0.008 0.000 0.994 106 E CA 1.392 57.796 56.400 0.006 0.000 0.801 106 E CB 0.140 29.843 29.700 0.005 0.000 0.743 106 E HN 0.541 nan 8.360 nan 0.000 0.453 107 E N 0.367 120.571 120.200 0.007 0.000 2.031 107 E HA -0.205 4.149 4.350 0.006 0.000 0.193 107 E C 2.312 178.921 176.600 0.015 0.000 0.994 107 E CA 1.251 57.657 56.400 0.009 0.000 0.800 107 E CB -0.241 29.463 29.700 0.006 0.000 0.752 107 E HN 0.380 nan 8.360 nan 0.000 0.447 108 I N 1.637 122.215 120.570 0.015 0.000 2.179 108 I HA -0.268 3.905 4.170 0.006 0.000 0.242 108 I C 2.709 178.841 176.117 0.025 0.000 1.088 108 I CA 1.043 62.357 61.300 0.023 0.000 1.357 108 I CB -0.469 37.542 38.000 0.020 0.000 1.051 108 I HN 0.075 nan 8.210 nan 0.000 0.409 109 A N 0.640 123.472 122.820 0.020 0.000 1.940 109 A HA -0.268 4.055 4.320 0.006 0.000 0.219 109 A C 2.291 179.887 177.584 0.020 0.000 1.176 109 A CA 1.966 54.014 52.037 0.019 0.000 0.631 109 A CB -0.470 18.538 19.000 0.015 0.000 0.814 109 A HN 0.285 nan 8.150 nan 0.000 0.446 110 K N -1.168 119.243 120.400 0.018 0.000 2.057 110 K HA -0.051 4.272 4.320 0.006 0.000 0.206 110 K C 2.156 178.769 176.600 0.021 0.000 1.050 110 K CA 1.715 58.012 56.287 0.017 0.000 0.935 110 K CB -0.342 32.166 32.500 0.014 0.000 0.715 110 K HN 0.449 nan 8.250 nan 0.000 0.439 111 T N 0.784 115.354 114.554 0.026 0.000 2.708 111 T HA -0.095 4.258 4.350 0.006 0.000 0.266 111 T C 1.382 176.104 174.700 0.036 0.000 1.037 111 T CA 1.254 63.373 62.100 0.033 0.000 1.146 111 T CB -0.014 68.879 68.868 0.042 0.000 0.865 111 T HN 0.160 nan 8.240 nan 0.000 0.435 112 K N 0.225 120.647 120.400 0.037 0.000 2.444 112 K HA 0.193 4.517 4.320 0.006 0.000 0.193 112 K C 1.935 178.553 176.600 0.030 0.000 1.024 112 K CA -0.052 56.258 56.287 0.039 0.000 1.077 112 K CB -0.116 32.410 32.500 0.043 0.000 0.833 112 K HN 0.195 nan 8.250 nan 0.000 0.517 113 M N 2.359 121.974 119.600 0.025 0.000 2.089 113 M HA -0.161 4.322 4.480 0.006 0.000 0.257 113 M C -1.256 175.056 176.300 0.020 0.000 1.071 113 M CA 1.866 57.179 55.300 0.020 0.000 1.096 113 M CB -0.893 31.717 32.600 0.017 0.000 1.330 113 M HN -0.053 nan 8.290 nan 0.000 0.403 114 P HA -0.146 nan 4.420 nan 0.000 0.217 114 P C 0.321 177.634 177.300 0.021 0.000 1.148 114 P CA 1.528 64.639 63.100 0.019 0.000 0.828 114 P CB -0.290 31.422 31.700 0.020 0.000 0.783 115 D N -1.560 118.855 120.400 0.025 0.000 2.349 115 D HA 0.102 4.745 4.640 0.006 0.000 0.214 115 D C 0.578 176.892 176.300 0.024 0.000 1.063 115 D CA 0.104 54.120 54.000 0.026 0.000 0.847 115 D CB 0.226 41.045 40.800 0.032 0.000 0.933 115 D HN 0.112 nan 8.370 nan 0.000 0.513 116 L N 1.863 123.100 121.223 0.022 0.000 2.399 116 L HA 0.223 4.566 4.340 0.006 0.000 0.265 116 L C 1.027 177.907 176.870 0.016 0.000 1.089 116 L CA -0.292 54.559 54.840 0.019 0.000 0.802 116 L CB 1.039 43.110 42.059 0.019 0.000 1.180 116 L HN -0.089 nan 8.230 nan 0.000 0.454 117 N N 0.441 119.149 118.700 0.014 0.000 2.275 117 N HA 0.202 4.946 4.740 0.006 0.000 0.236 117 N C -0.297 175.219 175.510 0.011 0.000 1.154 117 N CA -0.272 52.785 53.050 0.012 0.000 0.866 117 N CB 0.205 38.699 38.487 0.011 0.000 1.093 117 N HN 0.471 nan 8.380 nan 0.000 0.515 118 A N 0.579 123.406 122.820 0.011 0.000 2.388 118 A HA 0.333 4.656 4.320 0.006 0.000 0.257 118 A C 0.729 178.318 177.584 0.009 0.000 1.095 118 A CA -0.549 51.494 52.037 0.010 0.000 0.791 118 A CB 0.323 19.329 19.000 0.010 0.000 1.029 118 A HN 0.271 nan 8.150 nan 0.000 0.489 119 N N 0.253 118.958 118.700 0.008 0.000 2.398 119 N HA 0.041 4.785 4.740 0.006 0.000 0.188 119 N C -0.272 175.242 175.510 0.006 0.000 1.122 119 N CA 0.957 54.011 53.050 0.007 0.000 0.866 119 N CB 0.108 38.599 38.487 0.006 0.000 0.970 119 N HN 0.726 nan 8.380 nan 0.000 0.462 120 S N -0.883 114.821 115.700 0.007 0.000 2.556 120 S HA 0.271 4.744 4.470 0.006 0.000 0.271 120 S C 0.564 175.168 174.600 0.007 0.000 1.135 120 S CA -0.831 57.373 58.200 0.006 0.000 0.858 120 S CB 1.778 64.981 63.200 0.006 0.000 1.114 120 S HN -0.059 nan 8.310 nan 0.000 0.468 121 L N 1.125 122.353 121.223 0.007 0.000 2.127 121 L HA 0.010 4.353 4.340 0.006 0.000 0.211 121 L C 1.957 178.832 176.870 0.007 0.000 1.089 121 L CA 2.071 56.916 54.840 0.008 0.000 0.757 121 L CB -1.063 41.000 42.059 0.007 0.000 0.899 121 L HN 0.863 nan 8.230 nan 0.000 0.434 122 E N 0.095 120.299 120.200 0.006 0.000 2.047 122 E HA -0.117 4.236 4.350 0.006 0.000 0.191 122 E C 2.285 178.889 176.600 0.007 0.000 0.987 122 E CA 1.511 57.914 56.400 0.006 0.000 0.799 122 E CB -0.544 29.159 29.700 0.005 0.000 0.752 122 E HN 0.626 nan 8.360 nan 0.000 0.449 123 A N 0.997 123.822 122.820 0.007 0.000 1.933 123 A HA -0.110 4.214 4.320 0.006 0.000 0.218 123 A C 2.351 179.940 177.584 0.009 0.000 1.175 123 A CA 1.791 53.833 52.037 0.008 0.000 0.628 123 A CB -0.831 18.174 19.000 0.008 0.000 0.814 123 A HN 0.286 nan 8.150 nan 0.000 0.444 124 A N -0.203 122.623 122.820 0.010 0.000 1.877 124 A HA -0.147 4.176 4.320 0.006 0.000 0.216 124 A C 2.259 179.851 177.584 0.012 0.000 1.186 124 A CA 1.854 53.898 52.037 0.012 0.000 0.620 124 A CB -0.568 18.439 19.000 0.013 0.000 0.822 124 A HN 0.542 nan 8.150 nan 0.000 0.443 125 M N -1.266 118.340 119.600 0.010 0.000 2.175 125 M HA -0.131 4.352 4.480 0.006 0.000 0.264 125 M C 2.132 178.438 176.300 0.009 0.000 1.063 125 M CA 1.702 57.007 55.300 0.009 0.000 1.119 125 M CB -0.445 32.159 32.600 0.007 0.000 1.377 125 M HN 0.269 nan 8.290 nan 0.000 0.415 126 K N 0.920 121.325 120.400 0.008 0.000 2.147 126 K HA -0.032 4.292 4.320 0.006 0.000 0.205 126 K C 1.703 178.309 176.600 0.009 0.000 1.049 126 K CA 1.113 57.404 56.287 0.008 0.000 0.936 126 K CB -0.120 32.385 32.500 0.007 0.000 0.722 126 K HN 0.260 nan 8.250 nan 0.000 0.446 127 I N 0.554 121.130 120.570 0.011 0.000 2.163 127 I HA -0.273 3.900 4.170 0.006 0.000 0.240 127 I C 1.797 177.923 176.117 0.015 0.000 1.081 127 I CA 0.791 62.099 61.300 0.013 0.000 1.353 127 I CB -0.248 37.761 38.000 0.015 0.000 1.054 127 I HN 0.104 nan 8.210 nan 0.000 0.407 128 I N 0.910 121.489 120.570 0.016 0.000 2.208 128 I HA -0.286 3.887 4.170 0.006 0.000 0.245 128 I C 2.414 178.539 176.117 0.013 0.000 1.097 128 I CA 1.767 63.077 61.300 0.017 0.000 1.363 128 I CB -1.358 36.652 38.000 0.016 0.000 1.051 128 I HN 0.344 nan 8.210 nan 0.000 0.413 129 E N 0.585 120.791 120.200 0.010 0.000 2.153 129 E HA -0.153 4.201 4.350 0.006 0.000 0.194 129 E C 2.325 178.930 176.600 0.008 0.000 0.988 129 E CA 1.097 57.502 56.400 0.007 0.000 0.811 129 E CB -0.364 29.339 29.700 0.006 0.000 0.746 129 E HN 0.593 nan 8.360 nan 0.000 0.466 130 G N 0.235 109.041 108.800 0.010 0.000 2.422 130 G HA2 -0.255 3.708 3.960 0.006 0.000 0.218 130 G HA3 -0.255 3.708 3.960 0.006 0.000 0.218 130 G C 1.609 176.516 174.900 0.011 0.000 1.146 130 G CA 1.235 46.341 45.100 0.010 0.000 0.769 130 G HN 0.192 nan 8.290 nan 0.000 0.547 131 T N 1.392 115.954 114.554 0.014 0.000 2.812 131 T HA 0.130 4.483 4.350 0.006 0.000 0.264 131 T C 2.852 177.560 174.700 0.014 0.000 1.042 131 T CA 1.247 63.357 62.100 0.017 0.000 1.140 131 T CB -0.307 68.575 68.868 0.023 0.000 0.870 131 T HN 0.344 nan 8.240 nan 0.000 0.445 132 A N 1.694 124.520 122.820 0.010 0.000 1.908 132 A HA -0.131 4.192 4.320 0.006 0.000 0.218 132 A C 2.206 179.793 177.584 0.004 0.000 1.181 132 A CA 1.704 53.744 52.037 0.005 0.000 0.627 132 A CB -0.481 18.520 19.000 0.002 0.000 0.818 132 A HN 0.414 nan 8.150 nan 0.000 0.445 133 K N 0.211 120.614 120.400 0.005 0.000 2.280 133 K HA -0.098 4.226 4.320 0.006 0.000 0.202 133 K C 2.088 178.691 176.600 0.005 0.000 1.047 133 K CA 1.355 57.644 56.287 0.005 0.000 0.942 133 K CB -0.093 32.410 32.500 0.005 0.000 0.739 133 K HN 0.673 nan 8.250 nan 0.000 0.457 134 S N 0.141 115.846 115.700 0.008 0.000 2.528 134 S HA -0.011 4.462 4.470 0.006 0.000 0.219 134 S C 1.414 176.019 174.600 0.009 0.000 0.985 134 S CA 0.058 58.263 58.200 0.009 0.000 0.914 134 S CB -0.050 63.157 63.200 0.011 0.000 0.776 134 S HN 0.331 nan 8.310 nan 0.000 0.526 135 M N -1.007 118.597 119.600 0.008 0.000 2.596 135 M HA 0.554 5.037 4.480 0.006 0.000 0.364 135 M C 0.841 177.142 176.300 0.002 0.000 1.158 135 M CA 0.009 55.313 55.300 0.007 0.000 0.940 135 M CB 0.194 32.799 32.600 0.009 0.000 1.388 135 M HN 0.215 nan 8.290 nan 0.000 0.522 136 G N 2.543 111.344 108.800 0.002 0.000 2.273 136 G HA2 -0.214 3.750 3.960 0.006 0.000 0.280 136 G HA3 -0.214 3.750 3.960 0.006 0.000 0.280 136 G C -0.336 174.562 174.900 -0.003 0.000 1.047 136 G CA 0.231 45.331 45.100 -0.001 0.000 0.869 136 G HN 0.674 nan 8.290 nan 0.000 0.502 137 I N -0.030 120.537 120.570 -0.004 0.000 2.389 137 I HA 0.371 4.545 4.170 0.006 0.000 0.288 137 I C 0.443 176.557 176.117 -0.005 0.000 0.999 137 I CA -0.708 60.588 61.300 -0.007 0.000 1.129 137 I CB 1.655 39.649 38.000 -0.010 0.000 1.288 137 I HN 0.119 nan 8.210 nan 0.000 0.444 138 E N 4.509 124.705 120.200 -0.006 0.000 2.280 138 E HA 0.524 4.877 4.350 0.006 0.000 0.264 138 E C -1.016 175.581 176.600 -0.005 0.000 1.064 138 E CA -0.709 55.688 56.400 -0.004 0.000 0.900 138 E CB 2.259 31.956 29.700 -0.004 0.000 1.123 138 E HN 0.428 nan 8.360 nan 0.000 0.418 139 V N 0.244 120.156 119.914 -0.004 0.000 2.495 139 V HA 0.704 4.827 4.120 0.006 0.000 0.298 139 V C -0.020 176.072 176.094 -0.003 0.000 1.031 139 V CA -0.732 61.566 62.300 -0.004 0.000 0.871 139 V CB 0.845 32.667 31.823 -0.002 0.000 0.988 139 V HN 0.495 nan 8.190 nan 0.000 0.432 140 V N 0.000 119.912 119.914 -0.004 0.000 2.409 140 V HA 0.000 4.123 4.120 0.006 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 -0.004 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556