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 1sle_1_B DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.555 177.584 -0.048 0.000 1.274 13 A CA 0.000 52.086 52.037 0.081 0.000 0.836 13 A CB 0.000 19.038 19.000 0.064 0.000 0.831 14 E N 1.654 121.864 120.200 0.016 0.000 2.086 14 E HA -0.430 nan 4.350 nan 0.000 0.200 14 E C 1.586 178.069 176.600 -0.196 0.000 1.012 14 E CA 2.881 59.195 56.400 -0.144 0.000 0.812 14 E CB -0.590 29.130 29.700 0.034 0.000 0.743 14 E HN 0.756 9.205 8.360 0.148 0.000 0.453 15 A N 1.147 123.905 122.820 -0.103 0.000 1.869 15 A HA -0.263 nan 4.320 nan 0.000 0.218 15 A C 2.384 179.902 177.584 -0.110 0.000 1.203 15 A CA 2.448 54.432 52.037 -0.088 0.000 0.638 15 A CB -1.150 17.826 19.000 -0.040 0.000 0.831 15 A HN 0.127 8.245 8.150 -0.053 0.000 0.450 16 G N -2.606 106.126 108.800 -0.113 0.000 2.450 16 G HA2 -0.278 nan 3.960 nan 0.000 0.220 16 G HA3 -0.278 nan 3.960 nan 0.000 0.220 16 G C 1.226 176.030 174.900 -0.160 0.000 1.130 16 G CA 1.699 46.755 45.100 -0.073 0.000 0.760 16 G HN -0.194 8.036 8.290 -0.101 0.000 0.557 17 I N -0.518 119.813 120.570 -0.399 0.000 2.500 17 I HA -0.213 nan 4.170 nan 0.000 0.252 17 I C -0.366 175.711 176.117 -0.066 0.000 1.142 17 I CA 1.671 62.782 61.300 -0.316 0.000 1.451 17 I CB 0.221 37.840 38.000 -0.635 0.000 1.093 17 I HN -0.697 7.219 8.210 -0.434 0.034 0.430 18 T N 2.360 116.821 114.554 -0.155 0.000 2.902 18 T HA -0.113 nan 4.350 nan 0.000 0.301 18 T C -0.797 173.845 174.700 -0.097 0.000 1.012 18 T CA 2.493 64.506 62.100 -0.145 0.000 1.151 18 T CB -0.382 68.394 68.868 -0.153 0.000 0.946 18 T HN -0.590 7.398 8.240 -0.190 0.138 0.542 19 G N 3.982 112.701 108.800 -0.134 0.000 2.352 19 G HA2 -0.161 nan 3.960 nan 0.000 0.283 19 G HA3 -0.161 nan 3.960 nan 0.000 0.283 19 G C -3.094 171.651 174.900 -0.257 0.000 1.308 19 G CA 0.273 45.244 45.100 -0.216 0.000 0.892 19 G HN -0.335 7.851 8.290 -0.172 0.000 0.504 20 T N 1.644 115.990 114.554 -0.348 0.000 2.795 20 T HA 0.799 nan 4.350 nan 0.000 0.282 20 T C -1.238 173.185 174.700 -0.462 0.000 0.980 20 T CA 0.276 62.167 62.100 -0.349 0.000 1.012 20 T CB 0.728 69.423 68.868 -0.289 0.000 0.936 20 T HN -0.085 7.934 8.240 -0.368 0.000 0.457 21 W N 4.240 125.284 121.300 -0.427 0.000 2.975 21 W HA 0.692 nan 4.660 nan 0.000 0.342 21 W C -1.593 174.733 176.519 -0.323 0.000 1.168 21 W CA -1.401 55.841 57.345 -0.172 0.000 1.141 21 W CB 3.950 33.497 29.460 0.144 0.000 1.445 21 W HN 0.834 8.908 8.180 -0.177 0.000 0.560 22 Y N -2.344 118.268 120.300 0.519 0.000 2.534 22 Y HA 0.348 nan 4.550 nan 0.000 0.345 22 Y C -1.532 174.523 175.900 0.259 0.000 1.031 22 Y CA -1.158 57.147 58.100 0.343 0.000 1.022 22 Y CB 3.766 42.327 38.460 0.168 0.000 1.292 22 Y HN 0.319 8.957 8.280 0.596 0.000 0.459 23 N N 1.312 120.128 118.700 0.193 0.000 2.604 23 N HA 0.495 nan 4.740 nan 0.000 0.297 23 N C 1.734 177.251 175.510 0.011 0.000 1.266 23 N CA -1.885 51.079 53.050 -0.143 0.000 0.961 23 N CB 1.106 39.231 38.487 -0.604 0.000 1.166 23 N HN -0.185 8.354 8.380 0.265 0.000 0.601 24 Q N -1.326 118.465 119.800 -0.016 0.000 2.364 24 Q HA -0.123 nan 4.340 nan 0.000 0.207 24 Q C 0.567 176.589 176.000 0.036 0.000 0.970 24 Q CA 2.291 58.111 55.803 0.029 0.000 0.888 24 Q CB -0.792 27.967 28.738 0.036 0.000 0.951 24 Q HN 0.371 8.599 8.270 -0.070 0.000 0.469 25 L N -2.988 118.260 121.223 0.043 0.000 2.591 25 L HA 0.124 nan 4.340 nan 0.000 0.228 25 L C 0.306 177.212 176.870 0.061 0.000 1.133 25 L CA -0.246 54.624 54.840 0.052 0.000 0.880 25 L CB 0.159 42.255 42.059 0.062 0.000 1.033 25 L HN -0.594 7.879 8.230 0.034 -0.223 0.450 26 G N -3.055 105.792 108.800 0.078 0.000 2.131 26 G HA2 -0.340 nan 3.960 nan 0.000 0.223 26 G HA3 -0.340 nan 3.960 nan 0.000 0.223 26 G C -0.062 174.930 174.900 0.154 0.000 0.990 26 G CA -0.298 44.853 45.100 0.085 0.000 0.671 26 G HN -0.502 7.739 8.290 0.081 0.097 0.521 27 S N 1.251 117.063 115.700 0.187 0.000 2.601 27 S HA 0.329 nan 4.470 nan 0.000 0.271 27 S C -0.686 174.045 174.600 0.217 0.000 1.305 27 S CA 1.201 59.507 58.200 0.177 0.000 1.022 27 S CB 1.500 64.817 63.200 0.194 0.000 0.940 27 S HN -0.570 8.088 8.310 0.168 -0.248 0.525 28 T N 4.063 118.647 114.554 0.050 0.000 2.824 28 T HA 0.639 nan 4.350 nan 0.000 0.280 28 T C -1.975 172.559 174.700 -0.277 0.000 0.995 28 T CA -0.413 61.643 62.100 -0.072 0.000 1.009 28 T CB 1.637 70.531 68.868 0.044 0.000 0.955 28 T HN 0.369 8.600 8.240 -0.015 0.000 0.452 29 F N 6.760 126.461 119.950 -0.415 0.000 2.536 29 F HA 0.805 nan 4.527 nan 0.000 0.322 29 F C -3.010 172.614 175.800 -0.292 0.000 1.144 29 F CA -2.360 55.385 58.000 -0.424 0.000 0.924 29 F CB 3.377 42.073 39.000 -0.508 0.000 1.181 29 F HN 0.384 8.576 8.300 -0.180 0.000 0.438 30 I N 8.301 128.607 120.570 -0.440 0.000 2.355 30 I HA 0.628 nan 4.170 nan 0.000 0.288 30 I C -2.403 173.361 176.117 -0.588 0.000 0.999 30 I CA -0.945 60.088 61.300 -0.444 0.000 1.163 30 I CB 1.513 39.370 38.000 -0.239 0.000 1.316 30 I HN 0.531 8.568 8.210 -0.288 0.000 0.454 31 V N 8.535 128.062 119.914 -0.646 0.000 2.925 31 V HA 0.698 nan 4.120 nan 0.000 0.311 31 V C -2.276 173.596 176.094 -0.371 0.000 1.104 31 V CA -1.900 60.035 62.300 -0.608 0.000 0.954 31 V CB 4.756 35.947 31.823 -1.053 0.000 1.022 31 V HN 0.519 8.389 8.190 -0.533 0.000 0.427 32 T N 8.472 122.857 114.554 -0.280 0.000 2.792 32 T HA 0.601 nan 4.350 nan 0.000 0.280 32 T C -1.911 172.670 174.700 -0.199 0.000 0.990 32 T CA -1.285 60.693 62.100 -0.205 0.000 0.960 32 T CB 1.978 70.763 68.868 -0.139 0.000 0.939 32 T HN 0.440 8.520 8.240 -0.266 0.000 0.439 33 A N 6.747 129.432 122.820 -0.225 0.000 2.252 33 A HA 0.647 nan 4.320 nan 0.000 0.309 33 A C -0.713 176.853 177.584 -0.030 0.000 1.285 33 A CA -1.526 50.368 52.037 -0.239 0.000 0.900 33 A CB 0.818 19.462 19.000 -0.593 0.000 1.157 33 A HN 0.094 8.113 8.150 -0.217 0.000 0.536 34 G N 1.440 110.298 108.800 0.096 0.000 2.476 34 G HA2 0.168 nan 3.960 nan 0.000 0.286 34 G HA3 0.168 nan 3.960 nan 0.000 0.286 34 G C 0.056 175.048 174.900 0.153 0.000 1.177 34 G CA -1.220 43.935 45.100 0.092 0.000 0.870 34 G HN 0.452 8.823 8.290 0.136 0.000 0.528 35 A N 0.640 123.507 122.820 0.078 0.000 2.070 35 A HA -0.204 nan 4.320 nan 0.000 0.220 35 A C 0.060 177.648 177.584 0.008 0.000 1.159 35 A CA 2.545 54.615 52.037 0.056 0.000 0.656 35 A CB -0.688 18.328 19.000 0.026 0.000 0.800 35 A HN 0.551 8.730 8.150 0.049 0.000 0.453 36 D N -4.923 115.476 120.400 -0.001 0.000 2.328 36 D HA -0.037 nan 4.640 nan 0.000 0.226 36 D C 0.628 176.870 176.300 -0.095 0.000 1.066 36 D CA -0.777 53.199 54.000 -0.039 0.000 0.861 36 D CB -0.512 40.277 40.800 -0.018 0.000 0.912 36 D HN -0.250 8.096 8.370 0.021 0.037 0.521 37 G N -1.605 107.100 108.800 -0.157 0.000 2.179 37 G HA2 -0.407 nan 3.960 nan 0.000 0.220 37 G HA3 -0.407 nan 3.960 nan 0.000 0.220 37 G C -1.539 173.343 174.900 -0.030 0.000 0.990 37 G CA -0.084 44.793 45.100 -0.372 0.000 0.646 37 G HN -0.226 7.964 8.290 -0.066 0.060 0.517 38 A N -0.648 122.240 122.820 0.114 0.000 2.302 38 A HA 0.782 nan 4.320 nan 0.000 0.285 38 A C -1.989 175.700 177.584 0.174 0.000 1.105 38 A CA -0.789 51.326 52.037 0.129 0.000 0.816 38 A CB 1.393 20.431 19.000 0.064 0.000 1.067 38 A HN -0.624 7.755 8.150 0.102 -0.167 0.489 39 L N 1.157 122.443 121.223 0.106 0.000 2.385 39 L HA 0.715 nan 4.340 nan 0.000 0.273 39 L C -1.173 175.685 176.870 -0.020 0.000 0.990 39 L CA -0.900 53.950 54.840 0.016 0.000 0.821 39 L CB 3.387 45.464 42.059 0.031 0.000 1.279 39 L HN -0.168 8.121 8.230 0.098 0.000 0.412 40 T N 0.672 115.178 114.554 -0.080 0.000 2.900 40 T HA 0.774 nan 4.350 nan 0.000 0.303 40 T C -1.495 173.125 174.700 -0.133 0.000 1.142 40 T CA -1.802 60.253 62.100 -0.075 0.000 1.007 40 T CB 3.683 72.521 68.868 -0.049 0.000 1.156 40 T HN 0.130 8.299 8.240 -0.118 0.000 0.490 41 G N 1.183 109.919 108.800 -0.106 0.000 2.455 41 G HA2 0.169 nan 3.960 nan 0.000 0.223 41 G HA3 0.169 nan 3.960 nan 0.000 0.223 41 G C -2.780 172.086 174.900 -0.058 0.000 1.226 41 G CA 1.225 46.246 45.100 -0.131 0.000 0.948 41 G HN -0.368 7.885 8.290 -0.062 0.000 0.478 42 T N 2.249 116.772 114.554 -0.053 0.000 2.952 42 T HA 0.694 nan 4.350 nan 0.000 0.305 42 T C -2.446 172.335 174.700 0.136 0.000 1.064 42 T CA 0.094 62.222 62.100 0.047 0.000 1.008 42 T CB 3.294 72.169 68.868 0.012 0.000 1.078 42 T HN -0.151 8.008 8.240 -0.134 0.000 0.459 43 Y N 4.882 125.264 120.300 0.136 0.000 2.341 43 Y HA 0.391 nan 4.550 nan 0.000 0.337 43 Y C -2.433 173.665 175.900 0.329 0.000 1.014 43 Y CA -1.673 56.565 58.100 0.230 0.000 1.111 43 Y CB 2.893 41.497 38.460 0.240 0.000 1.194 43 Y HN 0.334 8.827 8.280 0.355 0.000 0.462 44 E N 6.269 126.555 120.200 0.144 0.000 2.210 44 E HA 0.572 nan 4.350 nan 0.000 0.266 44 E C -0.867 175.883 176.600 0.250 0.000 0.883 44 E CA -1.790 54.753 56.400 0.238 0.000 0.761 44 E CB 3.894 33.667 29.700 0.121 0.000 1.156 44 E HN 0.583 8.808 8.360 -0.225 0.000 0.412 45 S N 4.806 120.727 115.700 0.367 0.000 3.161 45 S HA 0.239 nan 4.470 nan 0.000 0.214 45 S C 0.074 174.784 174.600 0.183 0.000 1.105 45 S CA -0.721 57.669 58.200 0.316 0.000 1.369 45 S CB 0.715 64.140 63.200 0.375 0.000 0.959 45 S HN 0.002 8.554 8.310 0.402 0.000 0.572 46 A N 1.557 124.457 122.820 0.132 0.000 2.470 46 A HA -0.147 nan 4.320 nan 0.000 0.290 46 A C 0.048 177.674 177.584 0.070 0.000 1.120 46 A CA 1.256 53.340 52.037 0.079 0.000 1.013 46 A CB -1.179 17.855 19.000 0.057 0.000 0.914 46 A HN 0.044 8.275 8.150 0.136 0.000 0.525 47 V N -1.712 118.242 119.914 0.067 0.000 5.767 47 V HA -0.472 nan 4.120 nan 0.000 0.141 47 V C 1.305 177.431 176.094 0.053 0.000 0.729 47 V CA 0.007 62.340 62.300 0.054 0.000 0.497 47 V CB -2.464 29.375 31.823 0.026 0.000 0.230 47 V HN 0.358 8.593 8.190 0.074 0.000 0.365 48 G N 3.340 112.188 108.800 0.080 0.000 4.026 48 G HA2 -0.596 nan 3.960 nan 0.000 0.309 48 G HA3 -0.596 nan 3.960 nan 0.000 0.309 48 G C -1.338 173.595 174.900 0.056 0.000 1.411 48 G CA 0.495 45.639 45.100 0.073 0.000 1.037 48 G HN 0.209 8.561 8.290 0.103 0.000 0.687 49 N N 0.762 119.479 118.700 0.028 0.000 6.190 49 N HA -0.362 nan 4.740 nan 0.000 0.396 49 N C 0.477 175.977 175.510 -0.017 0.000 1.008 49 N CA 0.638 53.689 53.050 0.002 0.000 2.116 49 N CB 0.253 38.743 38.487 0.006 0.000 0.691 49 N HN -0.416 7.979 8.380 0.025 0.000 0.575 50 A N -0.080 122.707 122.820 -0.055 0.000 1.831 50 A HA -0.090 nan 4.320 nan 0.000 0.213 50 A C -0.189 177.342 177.584 -0.088 0.000 1.223 50 A CA 2.165 54.160 52.037 -0.069 0.000 0.604 50 A CB 0.481 19.421 19.000 -0.099 0.000 0.878 50 A HN 0.369 8.477 8.150 -0.071 0.000 0.450 51 E N -1.612 118.483 120.200 -0.176 0.000 2.437 51 E HA 0.163 nan 4.350 nan 0.000 0.238 51 E C -1.934 174.564 176.600 -0.170 0.000 0.969 51 E CA -0.473 55.827 56.400 -0.167 0.000 0.759 51 E CB 0.247 29.836 29.700 -0.185 0.000 1.283 51 E HN 0.279 8.488 8.360 -0.252 0.000 0.416 52 S N 1.333 116.987 115.700 -0.076 0.000 2.474 52 S HA 0.155 nan 4.470 nan 0.000 0.224 52 S C -1.210 173.391 174.600 0.001 0.000 1.209 52 S CA -0.424 57.769 58.200 -0.011 0.000 1.212 52 S CB 0.882 64.171 63.200 0.149 0.000 1.137 52 S HN 0.068 8.357 8.310 -0.034 0.000 0.446 53 R N 1.071 121.452 120.500 -0.197 0.000 2.393 53 R HA 0.548 nan 4.340 nan 0.000 0.310 53 R C -1.256 174.875 176.300 -0.283 0.000 0.968 53 R CA -0.599 55.463 56.100 -0.063 0.000 0.867 53 R CB 1.941 32.231 30.300 -0.015 0.000 1.124 53 R HN -0.489 7.561 8.270 -0.254 0.067 0.450 54 Y N 0.387 120.805 120.300 0.197 0.000 2.536 54 Y HA 0.241 nan 4.550 nan 0.000 0.347 54 Y C -0.721 175.218 175.900 0.064 0.000 1.000 54 Y CA -1.669 56.506 58.100 0.125 0.000 1.051 54 Y CB 3.282 41.807 38.460 0.108 0.000 1.259 54 Y HN 0.239 8.775 8.280 0.427 0.000 0.468 55 V N 1.812 121.816 119.914 0.151 0.000 2.614 55 V HA 0.277 nan 4.120 nan 0.000 0.291 55 V C -0.984 175.149 176.094 0.065 0.000 1.049 55 V CA 0.965 63.314 62.300 0.081 0.000 1.038 55 V CB -0.838 31.012 31.823 0.045 0.000 0.980 55 V HN 0.725 9.008 8.190 0.155 0.000 0.481 56 L N 3.026 124.287 121.223 0.062 0.000 2.341 56 L HA 0.954 nan 4.340 nan 0.000 0.267 56 L C -1.602 175.301 176.870 0.055 0.000 1.009 56 L CA -1.513 53.372 54.840 0.076 0.000 0.819 56 L CB 2.949 45.072 42.059 0.106 0.000 1.323 56 L HN -0.047 8.211 8.230 0.048 0.000 0.425 57 T N 1.287 115.898 114.554 0.095 0.000 2.993 57 T HA 0.636 nan 4.350 nan 0.000 0.312 57 T C -1.590 173.199 174.700 0.149 0.000 1.115 57 T CA -0.559 61.590 62.100 0.083 0.000 1.027 57 T CB 2.785 71.688 68.868 0.057 0.000 1.116 57 T HN -0.193 8.134 8.240 0.145 0.000 0.464 58 G N 3.830 112.715 108.800 0.142 0.000 2.634 58 G HA2 0.759 nan 3.960 nan 0.000 0.309 58 G HA3 0.759 nan 3.960 nan 0.000 0.309 58 G C -2.906 172.090 174.900 0.160 0.000 1.299 58 G CA 0.484 45.700 45.100 0.194 0.000 0.798 58 G HN 0.004 8.353 8.290 0.098 0.000 0.490 59 R N -2.573 118.039 120.500 0.186 0.000 2.651 59 R HA 0.929 nan 4.340 nan 0.000 0.278 59 R C -1.866 174.574 176.300 0.235 0.000 1.010 59 R CA -1.761 54.438 56.100 0.165 0.000 0.896 59 R CB 4.519 34.869 30.300 0.084 0.000 1.211 59 R HN -0.029 8.371 8.270 0.218 0.000 0.456 60 Y N -0.937 119.384 120.300 0.036 0.000 2.609 60 Y HA 0.593 nan 4.550 nan 0.000 0.342 60 Y C -1.832 174.084 175.900 0.026 0.000 1.058 60 Y CA -2.925 55.196 58.100 0.036 0.000 1.055 60 Y CB 2.020 40.487 38.460 0.013 0.000 1.292 60 Y HN 0.430 8.749 8.280 0.064 0.000 0.476 61 D N 1.142 121.510 120.400 -0.053 0.000 2.338 61 D HA -0.018 nan 4.640 nan 0.000 0.255 61 D C 0.101 176.247 176.300 -0.257 0.000 1.237 61 D CA -0.351 53.567 54.000 -0.137 0.000 0.883 61 D CB 0.203 41.008 40.800 0.009 0.000 1.087 61 D HN -0.312 8.142 8.370 0.141 0.000 0.485 62 S N 5.669 121.107 115.700 -0.437 0.000 2.603 62 S HA -0.108 nan 4.470 nan 0.000 0.220 62 S C 0.200 174.761 174.600 -0.065 0.000 0.967 62 S CA 0.693 58.707 58.200 -0.310 0.000 0.920 62 S CB 0.459 63.441 63.200 -0.363 0.000 0.773 62 S HN 0.399 8.451 8.310 -0.429 0.000 0.529 63 A N 2.502 125.296 122.820 -0.043 0.000 3.159 63 A HA 0.484 nan 4.320 nan 0.000 0.330 63 A C -3.063 174.534 177.584 0.021 0.000 1.032 63 A CA -1.861 50.176 52.037 -0.000 0.000 0.841 63 A CB 0.290 19.283 19.000 -0.012 0.000 1.093 63 A HN -0.647 7.647 8.150 -0.069 -0.185 0.478 64 P HA -0.059 nan 4.420 nan 0.000 0.272 64 P C -1.278 176.057 177.300 0.058 0.000 1.230 64 P CA -0.253 62.890 63.100 0.071 0.000 0.788 64 P CB 0.873 32.642 31.700 0.114 0.000 0.949 65 A N 1.408 124.261 122.820 0.056 0.000 2.354 65 A HA 0.302 nan 4.320 nan 0.000 0.281 65 A C -0.792 176.824 177.584 0.053 0.000 1.174 65 A CA -0.134 51.931 52.037 0.046 0.000 0.828 65 A CB 0.769 19.793 19.000 0.040 0.000 1.099 65 A HN 0.385 8.574 8.150 0.065 0.000 0.516 66 T N 4.449 119.031 114.554 0.047 0.000 2.824 66 T HA 0.252 nan 4.350 nan 0.000 0.282 66 T C -1.175 173.549 174.700 0.040 0.000 0.993 66 T CA 0.080 62.211 62.100 0.051 0.000 0.967 66 T CB 1.265 70.166 68.868 0.056 0.000 0.960 66 T HN 0.246 8.510 8.240 0.040 0.000 0.441 67 D N 3.897 124.322 120.400 0.041 0.000 2.010 67 D HA 0.027 nan 4.640 nan 0.000 0.056 67 D C -0.491 175.831 176.300 0.036 0.000 1.444 67 D CA 1.237 55.257 54.000 0.034 0.000 0.983 67 D CB 0.547 41.364 40.800 0.028 0.000 2.961 67 D HN 0.350 8.749 8.370 0.048 0.000 0.194 68 G N 1.200 110.021 108.800 0.035 0.000 4.658 68 G HA2 0.234 nan 3.960 nan 0.000 0.279 68 G HA3 0.234 nan 3.960 nan 0.000 0.279 68 G C -0.813 174.108 174.900 0.035 0.000 0.997 68 G CA -0.014 45.106 45.100 0.033 0.000 0.765 68 G HN -0.120 8.190 8.290 0.033 0.000 0.442 69 S N 2.176 117.902 115.700 0.044 0.000 2.601 69 S HA 0.098 nan 4.470 nan 0.000 0.271 69 S C 0.380 175.019 174.600 0.065 0.000 1.305 69 S CA -0.056 58.173 58.200 0.049 0.000 1.022 69 S CB 1.115 64.346 63.200 0.051 0.000 0.940 69 S HN -0.348 7.991 8.310 0.048 0.000 0.525 70 G N 0.522 109.361 108.800 0.065 0.000 2.599 70 G HA2 0.073 nan 3.960 nan 0.000 0.264 70 G HA3 0.073 nan 3.960 nan 0.000 0.264 70 G C -0.904 174.080 174.900 0.141 0.000 1.200 70 G CA -0.476 44.677 45.100 0.089 0.000 0.896 70 G HN 0.077 8.399 8.290 0.054 0.000 0.536 71 T N 3.545 118.232 114.554 0.221 0.000 2.744 71 T HA 0.172 nan 4.350 nan 0.000 0.291 71 T C -0.588 174.240 174.700 0.213 0.000 0.957 71 T CA 0.074 62.318 62.100 0.240 0.000 1.002 71 T CB 0.667 69.734 68.868 0.331 0.000 0.919 71 T HN 0.122 8.524 8.240 0.269 0.000 0.468 72 A N 7.451 130.370 122.820 0.164 0.000 2.425 72 A HA 0.851 nan 4.320 nan 0.000 0.249 72 A C -1.921 175.770 177.584 0.179 0.000 1.084 72 A CA -0.214 51.910 52.037 0.145 0.000 0.781 72 A CB 0.686 19.747 19.000 0.101 0.000 1.019 72 A HN 0.658 8.894 8.150 0.142 0.000 0.490 73 L N -3.818 117.514 121.223 0.181 0.000 2.765 73 L HA 1.029 nan 4.340 nan 0.000 0.263 73 L C -1.779 175.219 176.870 0.213 0.000 1.068 73 L CA -1.192 53.783 54.840 0.224 0.000 0.903 73 L CB 3.242 45.456 42.059 0.258 0.000 1.512 73 L HN 0.241 8.567 8.230 0.159 0.000 0.404 74 G N -3.637 105.324 108.800 0.268 0.000 2.579 74 G HA2 0.674 nan 3.960 nan 0.000 0.292 74 G HA3 0.674 nan 3.960 nan 0.000 0.292 74 G C -3.336 171.774 174.900 0.351 0.000 1.484 74 G CA 0.973 46.199 45.100 0.211 0.000 0.813 74 G HN -0.398 8.069 8.290 0.295 0.000 0.515 75 W N -2.481 118.865 121.300 0.076 0.000 3.025 75 W HA 0.797 nan 4.660 nan 0.000 0.343 75 W C -2.565 174.032 176.519 0.129 0.000 1.246 75 W CA -1.724 55.656 57.345 0.058 0.000 1.178 75 W CB 1.534 30.982 29.460 -0.020 0.000 1.463 75 W HN 0.114 8.226 8.180 -0.113 0.000 0.578 76 T N 0.367 115.077 114.554 0.261 0.000 2.876 76 T HA 0.685 nan 4.350 nan 0.000 0.289 76 T C -1.867 172.900 174.700 0.112 0.000 1.014 76 T CA -0.252 61.925 62.100 0.128 0.000 0.986 76 T CB 2.331 71.224 68.868 0.042 0.000 1.021 76 T HN -0.007 8.421 8.240 0.313 0.000 0.458 77 V N 3.526 123.406 119.914 -0.056 0.000 2.487 77 V HA 0.637 nan 4.120 nan 0.000 0.298 77 V C -1.929 173.795 176.094 -0.617 0.000 1.028 77 V CA -1.142 60.936 62.300 -0.370 0.000 0.860 77 V CB 2.811 34.201 31.823 -0.722 0.000 0.991 77 V HN 0.473 8.624 8.190 -0.065 0.000 0.427 78 A N 5.069 127.626 122.820 -0.440 0.000 2.274 78 A HA 0.543 nan 4.320 nan 0.000 0.309 78 A C -0.111 177.240 177.584 -0.389 0.000 1.226 78 A CA -1.917 49.913 52.037 -0.345 0.000 0.853 78 A CB 1.298 20.224 19.000 -0.123 0.000 1.146 78 A HN 0.539 8.510 8.150 -0.298 0.000 0.518 79 W N 5.690 126.918 121.300 -0.120 0.000 1.303 79 W HA -0.124 nan 4.660 nan 0.000 0.478 79 W C -1.373 175.134 176.519 -0.020 0.000 0.604 79 W CA -1.041 56.151 57.345 -0.256 0.000 2.319 79 W CB -0.739 28.525 29.460 -0.327 0.000 1.443 79 W HN 0.581 8.666 8.180 -0.159 0.000 0.249 80 K N 0.851 121.422 120.400 0.286 0.000 2.501 80 K HA 0.565 nan 4.320 nan 0.000 0.252 80 K C -2.166 174.617 176.600 0.305 0.000 0.934 80 K CA -0.842 55.598 56.287 0.256 0.000 0.797 80 K CB 2.858 35.408 32.500 0.084 0.000 1.270 80 K HN -0.310 8.020 8.250 0.241 0.065 0.431 81 N N 4.772 123.601 118.700 0.215 0.000 3.479 81 N HA 0.245 nan 4.740 nan 0.000 0.336 81 N C -0.607 174.866 175.510 -0.062 0.000 1.623 81 N CA -1.256 51.819 53.050 0.043 0.000 0.759 81 N CB 0.732 39.162 38.487 -0.094 0.000 2.016 81 N HN 0.689 9.204 8.380 0.225 0.000 0.637 82 N N -1.470 117.089 118.700 -0.236 0.000 2.515 82 N HA 0.017 nan 4.740 nan 0.000 0.185 82 N C 0.048 175.189 175.510 -0.616 0.000 1.109 82 N CA 2.243 55.022 53.050 -0.452 0.000 0.903 82 N CB 0.114 38.230 38.487 -0.619 0.000 0.969 82 N HN 0.109 8.355 8.380 -0.223 0.000 0.450 83 Y N -2.581 117.718 120.300 -0.003 0.000 2.581 83 Y HA 0.089 nan 4.550 nan 0.000 0.271 83 Y C -0.234 175.689 175.900 0.038 0.000 1.100 83 Y CA 1.097 59.203 58.100 0.011 0.000 1.281 83 Y CB 1.704 40.163 38.460 -0.002 0.000 1.237 83 Y HN -0.383 8.106 8.280 -0.077 -0.255 0.514 84 R N -3.033 117.586 120.500 0.198 0.000 2.774 84 R HA 0.299 nan 4.340 nan 0.000 0.272 84 R C -2.375 174.015 176.300 0.150 0.000 1.000 84 R CA -1.826 54.382 56.100 0.179 0.000 0.906 84 R CB 3.273 33.718 30.300 0.241 0.000 1.227 84 R HN -0.131 8.536 8.270 0.187 -0.285 0.468 85 N N 0.549 119.285 118.700 0.061 0.000 2.558 85 N HA 0.263 nan 4.740 nan 0.000 0.285 85 N C -0.862 174.572 175.510 -0.127 0.000 1.112 85 N CA 0.165 53.177 53.050 -0.063 0.000 0.857 85 N CB 1.302 39.642 38.487 -0.245 0.000 1.376 85 N HN 0.272 8.684 8.380 0.053 0.000 0.526 86 A N 2.109 124.917 122.820 -0.020 0.000 2.251 86 A HA 0.081 nan 4.320 nan 0.000 0.209 86 A C 0.455 178.078 177.584 0.065 0.000 1.187 86 A CA 0.070 52.114 52.037 0.011 0.000 0.823 86 A CB 0.713 19.712 19.000 -0.003 0.000 0.846 86 A HN 0.740 8.936 8.150 0.077 0.000 0.486 87 H N -1.603 117.519 119.070 0.087 0.000 2.677 87 H HA -0.441 nan 4.556 nan 0.000 0.321 87 H C -1.835 173.529 175.328 0.058 0.000 1.171 87 H CA 1.039 57.124 56.048 0.061 0.000 1.139 87 H CB -2.768 27.015 29.762 0.036 0.000 1.515 87 H HN 0.218 8.615 8.280 -0.215 -0.246 0.423 88 S N -4.919 110.881 115.700 0.167 0.000 2.588 88 S HA 0.777 nan 4.470 nan 0.000 0.269 88 S C -2.716 172.000 174.600 0.193 0.000 1.157 88 S CA -0.516 57.783 58.200 0.164 0.000 0.824 88 S CB 4.306 67.595 63.200 0.148 0.000 1.126 88 S HN -0.247 8.159 8.310 0.158 0.000 0.464 89 A N -1.606 121.279 122.820 0.108 0.000 2.488 89 A HA 0.685 nan 4.320 nan 0.000 0.298 89 A C -2.396 175.158 177.584 -0.051 0.000 1.044 89 A CA -0.151 51.850 52.037 -0.060 0.000 0.693 89 A CB 3.330 22.285 19.000 -0.075 0.000 1.272 89 A HN 0.125 8.327 8.150 0.088 0.000 0.402 90 T N 3.763 118.221 114.554 -0.160 0.000 2.855 90 T HA 0.790 nan 4.350 nan 0.000 0.281 90 T C -1.208 173.290 174.700 -0.337 0.000 1.007 90 T CA -1.127 60.790 62.100 -0.305 0.000 1.009 90 T CB 2.216 70.736 68.868 -0.578 0.000 0.983 90 T HN 0.355 8.404 8.240 -0.318 0.000 0.455 91 T N 0.408 114.766 114.554 -0.327 0.000 2.824 91 T HA 0.759 nan 4.350 nan 0.000 0.282 91 T C -1.416 173.129 174.700 -0.259 0.000 0.993 91 T CA -2.250 59.736 62.100 -0.189 0.000 0.967 91 T CB 1.850 70.660 68.868 -0.096 0.000 0.960 91 T HN 0.366 8.430 8.240 -0.294 0.000 0.441 92 W N 3.349 124.324 121.300 -0.541 0.000 2.529 92 W HA 0.617 nan 4.660 nan 0.000 0.321 92 W C -1.637 174.594 176.519 -0.479 0.000 1.047 92 W CA -1.547 55.445 57.345 -0.588 0.000 1.216 92 W CB 2.817 31.525 29.460 -1.254 0.000 1.357 92 W HN 0.597 8.686 8.180 -0.151 0.000 0.489 93 S N 2.200 117.879 115.700 -0.034 0.000 2.561 93 S HA 0.754 nan 4.470 nan 0.000 0.303 93 S C -1.283 173.343 174.600 0.045 0.000 1.110 93 S CA -1.181 57.017 58.200 -0.004 0.000 1.034 93 S CB 1.319 64.519 63.200 0.000 0.000 1.010 93 S HN 0.588 8.907 8.310 0.015 0.000 0.482 94 G N 3.885 112.733 108.800 0.080 0.000 2.500 94 G HA2 0.606 nan 3.960 nan 0.000 0.299 94 G HA3 0.606 nan 3.960 nan 0.000 0.299 94 G C -3.451 171.527 174.900 0.131 0.000 1.242 94 G CA 0.824 45.990 45.100 0.110 0.000 0.859 94 G HN 0.204 8.549 8.290 0.092 0.000 0.481 95 Q N -3.203 116.679 119.800 0.137 0.000 2.389 95 Q HA 0.743 nan 4.340 nan 0.000 0.277 95 Q C -2.152 173.944 176.000 0.161 0.000 1.082 95 Q CA -2.336 53.557 55.803 0.150 0.000 0.810 95 Q CB 4.326 33.134 28.738 0.115 0.000 1.374 95 Q HN -0.003 8.348 8.270 0.135 0.000 0.422 96 Y N 2.714 123.057 120.300 0.072 0.000 2.316 96 Y HA 0.389 nan 4.550 nan 0.000 0.331 96 Y C -2.511 173.447 175.900 0.096 0.000 1.083 96 Y CA -0.402 57.735 58.100 0.062 0.000 1.206 96 Y CB 1.369 39.853 38.460 0.039 0.000 1.195 96 Y HN 0.315 8.770 8.280 0.292 0.000 0.497 97 V N 8.986 128.534 119.914 -0.610 0.000 2.488 97 V HA 0.326 nan 4.120 nan 0.000 0.293 97 V C -1.175 174.514 176.094 -0.675 0.000 1.027 97 V CA -0.604 61.429 62.300 -0.445 0.000 0.862 97 V CB 2.499 34.232 31.823 -0.149 0.000 1.008 97 V HN 0.225 8.062 8.190 -0.590 0.000 0.428 98 G N 4.079 112.523 108.800 -0.593 0.000 2.580 98 G HA2 0.323 nan 3.960 nan 0.000 0.278 98 G HA3 0.323 nan 3.960 nan 0.000 0.278 98 G C -1.084 173.768 174.900 -0.081 0.000 1.212 98 G CA -0.304 44.633 45.100 -0.271 0.000 0.939 98 G HN 0.246 8.303 8.290 -0.389 0.000 0.513 99 G N -1.430 107.369 108.800 -0.001 0.000 2.356 99 G HA2 -0.206 nan 3.960 nan 0.000 0.266 99 G HA3 -0.206 nan 3.960 nan 0.000 0.266 99 G C -1.114 173.800 174.900 0.023 0.000 1.312 99 G CA 0.058 45.165 45.100 0.011 0.000 0.922 99 G HN -0.136 8.176 8.290 0.037 0.000 0.480 100 A N -1.061 121.769 122.820 0.018 0.000 2.016 100 A HA 0.065 nan 4.320 nan 0.000 0.217 100 A C 0.132 177.723 177.584 0.013 0.000 1.162 100 A CA 1.219 53.265 52.037 0.015 0.000 0.662 100 A CB 0.384 19.392 19.000 0.012 0.000 0.812 100 A HN 0.044 8.203 8.150 0.015 0.000 0.450 101 E N -0.225 119.987 120.200 0.020 0.000 2.255 101 E HA 0.115 nan 4.350 nan 0.000 0.245 101 E C -1.870 174.760 176.600 0.050 0.000 0.909 101 E CA -1.005 55.413 56.400 0.030 0.000 0.747 101 E CB 0.568 30.291 29.700 0.039 0.000 1.215 101 E HN 0.028 8.374 8.360 0.020 0.026 0.424 102 A N 3.685 126.543 122.820 0.063 0.000 2.371 102 A HA 0.109 nan 4.320 nan 0.000 0.257 102 A C -0.878 176.892 177.584 0.310 0.000 1.089 102 A CA 0.017 52.131 52.037 0.128 0.000 0.794 102 A CB 1.149 20.285 19.000 0.226 0.000 1.029 102 A HN 0.306 8.473 8.150 0.028 0.000 0.488 103 R N -1.555 119.121 120.500 0.292 0.000 2.725 103 R HA 0.749 nan 4.340 nan 0.000 0.277 103 R C -2.051 174.395 176.300 0.243 0.000 0.987 103 R CA -1.954 54.365 56.100 0.366 0.000 0.901 103 R CB 4.429 34.848 30.300 0.198 0.000 1.207 103 R HN 0.075 8.384 8.270 0.065 0.000 0.463 104 I N 1.840 122.552 120.570 0.236 0.000 2.389 104 I HA 0.314 nan 4.170 nan 0.000 0.288 104 I C -1.649 174.630 176.117 0.269 0.000 0.999 104 I CA -1.035 60.350 61.300 0.141 0.000 1.129 104 I CB 2.064 40.016 38.000 -0.080 0.000 1.288 104 I HN 0.083 8.525 8.210 0.387 0.000 0.444 105 N N 8.886 127.711 118.700 0.209 0.000 2.408 105 N HA 0.671 nan 4.740 nan 0.000 0.280 105 N C -1.388 174.256 175.510 0.223 0.000 1.002 105 N CA -1.200 51.977 53.050 0.212 0.000 0.907 105 N CB 2.148 40.717 38.487 0.135 0.000 1.161 105 N HN 0.308 8.787 8.380 0.165 0.000 0.488 106 T N -0.633 114.091 114.554 0.284 0.000 2.901 106 T HA 0.721 nan 4.350 nan 0.000 0.293 106 T C -1.134 173.703 174.700 0.228 0.000 1.084 106 T CA -1.895 60.367 62.100 0.270 0.000 1.008 106 T CB 3.109 72.223 68.868 0.409 0.000 1.170 106 T HN 0.645 9.078 8.240 0.322 0.000 0.509 107 Q N 0.235 120.116 119.800 0.134 0.000 2.377 107 Q HA 0.809 nan 4.340 nan 0.000 0.271 107 Q C -1.498 174.497 176.000 -0.008 0.000 1.077 107 Q CA -1.163 54.641 55.803 0.002 0.000 0.820 107 Q CB 4.331 33.034 28.738 -0.058 0.000 1.347 107 Q HN 0.024 8.361 8.270 0.112 0.000 0.444 108 W N -1.621 119.569 121.300 -0.184 0.000 2.962 108 W HA 0.885 nan 4.660 nan 0.000 0.341 108 W C -2.694 173.629 176.519 -0.326 0.000 1.155 108 W CA -2.264 54.834 57.345 -0.411 0.000 1.165 108 W CB 3.229 32.167 29.460 -0.869 0.000 1.435 108 W HN 0.680 8.507 8.180 -0.589 0.000 0.546 109 L N -0.000 121.256 121.223 0.055 0.000 2.356 109 L HA 0.691 nan 4.340 nan 0.000 0.277 109 L C -2.052 174.863 176.870 0.075 0.000 0.996 109 L CA -1.187 53.687 54.840 0.057 0.000 0.822 109 L CB 2.273 44.308 42.059 -0.040 0.000 1.256 109 L HN 0.390 8.584 8.230 -0.061 0.000 0.413 110 L N 5.437 126.747 121.223 0.145 0.000 2.298 110 L HA 0.681 nan 4.340 nan 0.000 0.284 110 L C -1.921 174.955 176.870 0.009 0.000 1.013 110 L CA -1.379 53.475 54.840 0.024 0.000 0.824 110 L CB 2.592 44.644 42.059 -0.011 0.000 1.221 110 L HN 0.711 9.060 8.230 0.199 0.000 0.418 111 T N 10.169 124.719 114.554 -0.006 0.000 2.824 111 T HA 0.504 nan 4.350 nan 0.000 0.280 111 T C -0.983 173.721 174.700 0.005 0.000 0.995 111 T CA -0.681 61.413 62.100 -0.010 0.000 1.009 111 T CB 1.705 70.564 68.868 -0.016 0.000 0.955 111 T HN 0.870 9.104 8.240 -0.010 0.000 0.452 112 S N 4.966 120.661 115.700 -0.008 0.000 2.549 112 S HA 0.538 nan 4.470 nan 0.000 0.297 112 S C -0.336 174.268 174.600 0.006 0.000 1.115 112 S CA -0.803 57.403 58.200 0.010 0.000 1.059 112 S CB 1.742 64.934 63.200 -0.013 0.000 1.046 112 S HN -0.070 8.222 8.310 -0.030 0.000 0.506 113 G N 1.534 110.351 108.800 0.028 0.000 2.354 113 G HA2 -0.017 nan 3.960 nan 0.000 0.266 113 G HA3 -0.017 nan 3.960 nan 0.000 0.266 113 G C -1.135 173.751 174.900 -0.024 0.000 1.242 113 G CA 0.526 45.629 45.100 0.005 0.000 0.923 113 G HN -0.094 8.235 8.290 0.065 0.000 0.476 114 T N -0.285 114.252 114.554 -0.029 0.000 2.888 114 T HA 0.359 nan 4.350 nan 0.000 0.288 114 T C -0.185 174.501 174.700 -0.022 0.000 1.063 114 T CA -0.936 61.143 62.100 -0.035 0.000 1.010 114 T CB 1.269 70.107 68.868 -0.049 0.000 1.214 114 T HN 0.126 8.353 8.240 -0.023 0.000 0.533 115 T N -2.073 112.472 114.554 -0.014 0.000 2.849 115 T HA 0.174 nan 4.350 nan 0.000 0.284 115 T C 1.558 176.268 174.700 0.017 0.000 1.004 115 T CA -1.033 61.067 62.100 0.000 0.000 1.021 115 T CB 1.622 70.493 68.868 0.004 0.000 1.013 115 T HN 0.150 8.380 8.240 -0.016 0.000 0.527 116 E N 1.555 121.770 120.200 0.025 0.000 2.086 116 E HA -0.388 nan 4.350 nan 0.000 0.200 116 E C 2.269 178.912 176.600 0.072 0.000 1.012 116 E CA 3.038 59.462 56.400 0.040 0.000 0.812 116 E CB -0.269 29.451 29.700 0.033 0.000 0.743 116 E HN 0.550 8.920 8.360 0.018 0.000 0.453 117 A N -2.344 120.521 122.820 0.074 0.000 2.070 117 A HA -0.146 nan 4.320 nan 0.000 0.220 117 A C 0.749 178.452 177.584 0.199 0.000 1.159 117 A CA 2.140 54.246 52.037 0.114 0.000 0.656 117 A CB -0.499 18.550 19.000 0.080 0.000 0.800 117 A HN 0.250 8.432 8.150 0.053 0.000 0.453 118 N N -4.402 114.373 118.700 0.126 0.000 2.187 118 N HA 0.179 nan 4.740 nan 0.000 0.212 118 N C 0.606 176.080 175.510 -0.061 0.000 1.152 118 N CA -0.599 52.494 53.050 0.071 0.000 0.872 118 N CB 0.794 39.277 38.487 -0.006 0.000 1.025 118 N HN -0.382 7.887 8.380 0.074 0.156 0.514 119 A N 1.505 124.343 122.820 0.029 0.000 2.019 119 A HA -0.170 nan 4.320 nan 0.000 0.219 119 A C 1.457 179.018 177.584 -0.039 0.000 1.164 119 A CA 3.458 55.489 52.037 -0.011 0.000 0.644 119 A CB -0.795 18.228 19.000 0.038 0.000 0.805 119 A HN -0.410 7.680 8.150 0.088 0.112 0.449 120 W N -3.732 117.565 121.300 -0.006 0.000 2.364 120 W HA -0.234 nan 4.660 nan 0.000 0.281 120 W C 0.267 176.781 176.519 -0.008 0.000 1.219 120 W CA 1.370 58.710 57.345 -0.008 0.000 1.220 120 W CB -0.752 28.704 29.460 -0.008 0.000 1.127 120 W HN -0.236 8.094 8.180 0.296 0.028 0.556 121 K N -0.836 118.899 120.400 -1.108 0.000 2.832 121 K HA 0.250 nan 4.320 nan 0.000 0.211 121 K C 0.747 177.074 176.600 -0.455 0.000 1.112 121 K CA -0.652 55.065 56.287 -0.951 0.000 1.108 121 K CB -0.313 31.335 32.500 -1.420 0.000 0.899 121 K HN -0.690 6.881 8.250 -1.079 0.032 0.464 122 S N -0.314 115.220 115.700 -0.277 0.000 2.496 122 S HA -0.068 nan 4.470 nan 0.000 0.224 122 S C -0.687 173.844 174.600 -0.115 0.000 0.996 122 S CA 1.962 60.065 58.200 -0.161 0.000 0.927 122 S CB 0.863 64.001 63.200 -0.104 0.000 0.774 122 S HN -0.271 7.889 8.310 -0.250 0.000 0.524 123 T N 3.435 117.921 114.554 -0.113 0.000 2.812 123 T HA 0.391 nan 4.350 nan 0.000 0.282 123 T C -1.019 173.643 174.700 -0.063 0.000 0.990 123 T CA -0.157 61.902 62.100 -0.068 0.000 0.960 123 T CB 1.649 70.484 68.868 -0.055 0.000 0.948 123 T HN -0.574 7.580 8.240 -0.143 0.000 0.438 124 L N 7.531 128.746 121.223 -0.013 0.000 2.343 124 L HA 0.468 nan 4.340 nan 0.000 0.275 124 L C -1.365 175.479 176.870 -0.042 0.000 1.056 124 L CA -0.748 54.095 54.840 0.006 0.000 0.804 124 L CB 2.135 44.262 42.059 0.112 0.000 1.203 124 L HN 0.534 8.773 8.230 0.016 0.000 0.440 125 V N 1.347 121.102 119.914 -0.264 0.000 2.823 125 V HA 0.655 nan 4.120 nan 0.000 0.312 125 V C -1.355 174.119 176.094 -1.035 0.000 1.072 125 V CA -2.027 59.946 62.300 -0.544 0.000 0.937 125 V CB 3.023 34.665 31.823 -0.301 0.000 1.013 125 V HN 0.068 8.122 8.190 -0.227 0.000 0.430 126 G N 4.356 112.157 108.800 -1.665 0.000 2.561 126 G HA2 0.320 nan 3.960 nan 0.000 0.310 126 G HA3 0.320 nan 3.960 nan 0.000 0.310 126 G C -3.615 170.577 174.900 -1.180 0.000 1.292 126 G CA 0.484 44.654 45.100 -1.550 0.000 0.811 126 G HN 0.136 7.473 8.290 -1.589 0.000 0.482 127 H N -4.489 114.249 119.070 -0.553 0.000 2.954 127 H HA 0.552 nan 4.556 nan 0.000 0.361 127 H C -1.829 173.612 175.328 0.188 0.000 1.122 127 H CA -1.711 54.257 56.048 -0.134 0.000 1.217 127 H CB 3.367 33.072 29.762 -0.095 0.000 1.776 127 H HN 0.033 7.802 8.280 -0.851 0.000 0.533 128 D N 1.484 122.131 120.400 0.411 0.000 2.671 128 D HA 0.406 nan 4.640 nan 0.000 0.232 128 D C -1.659 174.756 176.300 0.192 0.000 1.114 128 D CA -0.693 53.468 54.000 0.268 0.000 0.858 128 D CB 4.318 45.276 40.800 0.263 0.000 1.544 128 D HN -0.194 8.448 8.370 0.454 0.000 0.471 129 T N 2.580 117.163 114.554 0.048 0.000 2.807 129 T HA 0.743 nan 4.350 nan 0.000 0.279 129 T C -1.640 173.088 174.700 0.048 0.000 0.993 129 T CA -0.564 61.614 62.100 0.130 0.000 0.970 129 T CB 1.762 70.714 68.868 0.140 0.000 0.950 129 T HN 0.078 8.592 8.240 -0.019 -0.286 0.441 130 F N 4.722 124.830 119.950 0.263 0.000 2.482 130 F HA 0.479 nan 4.527 nan 0.000 0.331 130 F C -0.714 175.390 175.800 0.508 0.000 1.115 130 F CA -1.489 56.725 58.000 0.357 0.000 0.955 130 F CB 3.039 42.206 39.000 0.279 0.000 1.136 130 F HN 0.416 9.014 8.300 0.497 0.000 0.452 131 T N 6.008 120.940 114.554 0.630 0.000 2.794 131 T HA 0.406 nan 4.350 nan 0.000 0.280 131 T C -1.526 173.361 174.700 0.311 0.000 0.987 131 T CA -0.705 61.665 62.100 0.451 0.000 0.993 131 T CB 1.358 70.388 68.868 0.270 0.000 0.939 131 T HN 0.560 9.137 8.240 0.562 0.000 0.449 132 K N 6.848 127.160 120.400 -0.146 0.000 2.249 132 K HA 0.524 nan 4.320 nan 0.000 0.280 132 K C -1.064 175.350 176.600 -0.310 0.000 1.033 132 K CA 0.157 55.994 56.287 -0.750 0.000 0.946 132 K CB 0.974 32.688 32.500 -1.311 0.000 1.005 132 K HN -0.157 8.059 8.250 -0.057 0.000 0.469 133 V N 0.000 119.758 119.914 -0.260 0.000 2.409 133 V HA 0.000 nan 4.120 nan 0.000 0.244 133 V CA 0.000 62.262 62.300 -0.063 0.000 1.235 133 V CB 0.000 31.948 31.823 0.209 0.000 1.184 133 V HN 0.000 7.938 8.190 -0.420 0.000 0.556