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 3ic0_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.164 176.094 0.117 0.000 1.182 1 V CA 0.000 62.370 62.300 0.116 0.000 1.235 1 V CB 0.000 31.855 31.823 0.053 0.000 1.184 2 H N 3.686 122.744 119.070 -0.020 0.000 3.908 2 H HA 0.275 4.831 4.556 0.000 0.000 0.300 2 H C 1.119 176.426 175.328 -0.036 0.000 0.961 2 H CA 1.539 57.572 56.048 -0.024 0.000 0.902 2 H CB -0.158 29.590 29.762 -0.023 0.000 1.843 2 H HN 0.654 nan 8.280 nan 0.000 1.198 3 L N 1.236 122.535 121.223 0.128 0.000 2.878 3 L HA -0.148 4.192 4.340 0.000 0.000 0.717 3 L C 0.107 176.982 176.870 0.008 0.000 1.168 3 L CA 0.715 55.563 54.840 0.014 0.000 1.349 3 L CB -2.718 39.328 42.059 -0.022 0.000 2.015 3 L HN 0.909 nan 8.230 nan 0.000 0.935 4 T N -1.184 113.375 114.554 0.009 0.000 2.908 4 T HA 0.173 4.523 4.350 0.000 0.000 0.325 4 T C -0.874 173.817 174.700 -0.016 0.000 1.092 4 T CA -0.499 61.602 62.100 0.001 0.000 1.125 4 T CB 0.730 69.597 68.868 -0.003 0.000 1.016 4 T HN 0.288 nan 8.240 nan 0.000 0.550 5 P HA -0.155 nan 4.420 nan 0.000 0.218 5 P C 1.388 178.673 177.300 -0.024 0.000 1.150 5 P CA 1.408 64.497 63.100 -0.019 0.000 0.841 5 P CB 0.082 31.774 31.700 -0.013 0.000 0.784 6 E N -0.467 119.718 120.200 -0.023 0.000 2.107 6 E HA -0.171 4.179 4.350 0.000 0.000 0.191 6 E C 1.780 178.355 176.600 -0.041 0.000 0.982 6 E CA 0.787 57.171 56.400 -0.027 0.000 0.809 6 E CB -0.107 29.579 29.700 -0.023 0.000 0.756 6 E HN 0.299 nan 8.360 nan 0.000 0.459 7 E N 0.496 120.666 120.200 -0.050 0.000 2.072 7 E HA -0.170 4.180 4.350 0.000 0.000 0.190 7 E C 2.051 178.592 176.600 -0.099 0.000 0.982 7 E CA 0.735 57.088 56.400 -0.077 0.000 0.803 7 E CB 0.012 29.663 29.700 -0.080 0.000 0.755 7 E HN 0.073 nan 8.360 nan 0.000 0.453 8 K N 0.645 120.996 120.400 -0.081 0.000 2.063 8 K HA -0.138 4.182 4.320 0.000 0.000 0.208 8 K C 2.277 178.833 176.600 -0.072 0.000 1.048 8 K CA 1.469 57.703 56.287 -0.088 0.000 0.928 8 K CB 0.074 32.538 32.500 -0.061 0.000 0.713 8 K HN -0.055 nan 8.250 nan 0.000 0.442 9 S N 0.383 116.054 115.700 -0.048 0.000 2.355 9 S HA -0.124 4.346 4.470 0.000 0.000 0.222 9 S C 2.027 176.613 174.600 -0.023 0.000 1.031 9 S CA 1.086 59.270 58.200 -0.028 0.000 0.993 9 S CB -0.262 62.927 63.200 -0.019 0.000 0.859 9 S HN 0.493 nan 8.310 nan 0.000 0.453 10 A N 1.374 124.172 122.820 -0.037 0.000 1.883 10 A HA -0.090 4.230 4.320 0.000 0.000 0.217 10 A C 2.362 179.942 177.584 -0.007 0.000 1.186 10 A CA 1.759 53.780 52.037 -0.027 0.000 0.624 10 A CB -1.071 17.901 19.000 -0.048 0.000 0.822 10 A HN 0.337 nan 8.150 nan 0.000 0.444 11 V N -0.445 119.413 119.914 -0.092 0.000 2.343 11 V HA -0.226 3.894 4.120 0.000 0.000 0.247 11 V C 2.750 178.862 176.094 0.031 0.000 1.051 11 V CA 2.484 64.674 62.300 -0.184 0.000 1.036 11 V CB -1.178 30.346 31.823 -0.499 0.000 0.654 11 V HN 0.623 nan 8.190 nan 0.000 0.451 12 T N 0.218 114.777 114.554 0.008 0.000 2.737 12 T HA -0.121 4.229 4.350 0.000 0.000 0.265 12 T C 2.073 176.853 174.700 0.132 0.000 1.038 12 T CA 1.560 63.708 62.100 0.079 0.000 1.144 12 T CB -0.404 68.479 68.868 0.025 0.000 0.866 12 T HN 0.565 nan 8.240 nan 0.000 0.434 13 A N 1.039 123.908 122.820 0.082 0.000 1.908 13 A HA -0.031 4.289 4.320 0.000 0.000 0.218 13 A C 2.243 179.881 177.584 0.090 0.000 1.181 13 A CA 1.328 53.410 52.037 0.075 0.000 0.627 13 A CB -0.842 18.182 19.000 0.040 0.000 0.818 13 A HN 0.409 nan 8.150 nan 0.000 0.445 14 L N -1.442 119.842 121.223 0.101 0.000 2.056 14 L HA -0.107 4.233 4.340 0.000 0.000 0.207 14 L C 2.321 179.264 176.870 0.123 0.000 1.078 14 L CA 1.583 56.420 54.840 -0.005 0.000 0.749 14 L CB -0.425 41.620 42.059 -0.023 0.000 0.901 14 L HN 0.690 nan 8.230 nan 0.000 0.433 15 W N 0.180 121.544 121.300 0.107 0.000 2.363 15 W HA -0.162 4.498 4.660 -0.000 0.000 0.296 15 W C 1.971 178.553 176.519 0.106 0.000 1.212 15 W CA 1.266 58.694 57.345 0.138 0.000 1.260 15 W CB -0.320 29.240 29.460 0.167 0.000 1.131 15 W HN 0.375 nan 8.180 nan 0.000 0.530 16 G N 0.627 109.546 108.800 0.198 0.000 2.462 16 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 16 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 16 G C 1.444 176.367 174.900 0.038 0.000 1.121 16 G CA 0.739 45.896 45.100 0.096 0.000 0.758 16 G HN 0.269 nan 8.290 nan 0.000 0.559 17 K N -0.218 120.231 120.400 0.081 0.000 2.404 17 K HA 0.222 4.543 4.320 0.000 0.000 0.194 17 K C 0.113 176.778 176.600 0.107 0.000 1.023 17 K CA -0.337 56.035 56.287 0.141 0.000 1.094 17 K CB 0.920 33.618 32.500 0.330 0.000 0.841 17 K HN 0.121 nan 8.250 nan 0.000 0.523 18 V N 3.035 122.905 119.914 -0.074 0.000 2.555 18 V HA -0.022 4.098 4.120 0.000 0.000 0.286 18 V C 0.327 176.231 176.094 -0.316 0.000 1.044 18 V CA -0.710 61.421 62.300 -0.282 0.000 1.026 18 V CB 0.746 32.094 31.823 -0.791 0.000 0.981 18 V HN 0.269 nan 8.190 nan 0.000 0.480 19 N N 4.782 123.314 118.700 -0.281 0.000 2.406 19 N HA 0.036 4.776 4.740 0.000 0.000 0.265 19 N C 0.785 176.169 175.510 -0.209 0.000 1.203 19 N CA 0.218 53.148 53.050 -0.200 0.000 0.945 19 N CB 1.445 39.840 38.487 -0.152 0.000 1.165 19 N HN 0.406 nan 8.380 nan 0.000 0.485 20 V N 2.928 122.743 119.914 -0.164 0.000 2.490 20 V HA -0.178 3.942 4.120 0.000 0.000 0.250 20 V C 1.269 177.325 176.094 -0.063 0.000 1.061 20 V CA 1.615 63.846 62.300 -0.114 0.000 1.064 20 V CB -0.242 31.543 31.823 -0.064 0.000 0.670 20 V HN 0.626 nan 8.190 nan 0.000 0.461 21 D N -0.879 119.487 120.400 -0.057 0.000 2.305 21 D HA -0.030 4.610 4.640 0.000 0.000 0.206 21 D C 1.970 178.252 176.300 -0.030 0.000 0.974 21 D CA 0.731 54.712 54.000 -0.031 0.000 0.871 21 D CB 0.386 41.172 40.800 -0.024 0.000 0.947 21 D HN 0.580 nan 8.370 nan 0.000 0.516 22 E N -0.418 119.750 120.200 -0.053 0.000 2.367 22 E HA 0.049 4.399 4.350 0.000 0.000 0.204 22 E C 2.126 178.694 176.600 -0.054 0.000 0.840 22 E CA -0.052 56.326 56.400 -0.036 0.000 1.051 22 E CB 0.627 30.319 29.700 -0.014 0.000 1.051 22 E HN -0.110 nan 8.360 nan 0.000 0.509 23 V N 1.528 121.358 119.914 -0.141 0.000 2.324 23 V HA -0.254 3.866 4.120 0.000 0.000 0.250 23 V C 2.302 178.339 176.094 -0.095 0.000 1.060 23 V CA 2.306 64.485 62.300 -0.200 0.000 1.042 23 V CB -0.905 30.694 31.823 -0.373 0.000 0.650 23 V HN 0.442 nan 8.190 nan 0.000 0.450 24 G N -0.323 108.450 108.800 -0.045 0.000 2.418 24 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 24 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 24 G C 1.590 176.512 174.900 0.036 0.000 1.158 24 G CA 0.862 45.979 45.100 0.028 0.000 0.771 24 G HN 0.600 nan 8.290 nan 0.000 0.545 25 G N 0.378 109.193 108.800 0.025 0.000 2.421 25 G HA2 -0.030 3.930 3.960 0.000 0.000 0.217 25 G HA3 -0.030 3.930 3.960 0.000 0.000 0.217 25 G C 1.587 176.498 174.900 0.019 0.000 1.143 25 G CA 0.917 46.038 45.100 0.036 0.000 0.784 25 G HN 0.522 nan 8.290 nan 0.000 0.541 26 E N 0.502 120.708 120.200 0.009 0.000 2.106 26 E HA 0.051 4.401 4.350 0.000 0.000 0.192 26 E C 2.871 179.467 176.600 -0.007 0.000 0.984 26 E CA 0.704 57.110 56.400 0.010 0.000 0.806 26 E CB -0.112 29.617 29.700 0.049 0.000 0.750 26 E HN 0.394 nan 8.360 nan 0.000 0.458 27 A N 1.148 123.962 122.820 -0.009 0.000 1.898 27 A HA -0.153 4.167 4.320 0.000 0.000 0.216 27 A C 2.163 179.755 177.584 0.012 0.000 1.181 27 A CA 1.016 53.048 52.037 -0.009 0.000 0.620 27 A CB -0.492 18.494 19.000 -0.023 0.000 0.819 27 A HN 0.236 nan 8.150 nan 0.000 0.442 28 L N 0.025 121.263 121.223 0.024 0.000 2.056 28 L HA 0.045 4.385 4.340 0.000 0.000 0.207 28 L C 2.356 179.192 176.870 -0.057 0.000 1.078 28 L CA 2.266 57.106 54.840 0.001 0.000 0.749 28 L CB -0.992 41.079 42.059 0.020 0.000 0.901 28 L HN 0.283 nan 8.230 nan 0.000 0.433 29 G N -0.837 107.939 108.800 -0.041 0.000 2.418 29 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 29 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 29 G C 1.770 176.630 174.900 -0.066 0.000 1.158 29 G CA 0.675 45.742 45.100 -0.054 0.000 0.771 29 G HN 0.369 nan 8.290 nan 0.000 0.545 30 R N -0.629 119.836 120.500 -0.059 0.000 2.092 30 R HA 0.057 4.397 4.340 0.000 0.000 0.231 30 R C 2.495 178.742 176.300 -0.090 0.000 1.119 30 R CA 0.890 56.938 56.100 -0.087 0.000 0.970 30 R CB -0.423 29.825 30.300 -0.087 0.000 0.864 30 R HN 0.378 nan 8.270 nan 0.000 0.440 31 L N 1.132 122.341 121.223 -0.023 0.000 2.042 31 L HA -0.172 4.168 4.340 0.000 0.000 0.210 31 L C 1.929 178.772 176.870 -0.044 0.000 1.076 31 L CA 1.657 56.526 54.840 0.048 0.000 0.749 31 L CB -0.233 41.878 42.059 0.087 0.000 0.893 31 L HN 0.129 nan 8.230 nan 0.000 0.432 32 L N -1.716 119.459 121.223 -0.080 0.000 2.131 32 L HA -0.185 4.155 4.340 0.000 0.000 0.210 32 L C 2.299 179.096 176.870 -0.122 0.000 1.092 32 L CA 0.792 55.575 54.840 -0.095 0.000 0.759 32 L CB -0.571 41.425 42.059 -0.104 0.000 0.903 32 L HN 0.154 nan 8.230 nan 0.000 0.435 33 V N -1.335 118.496 119.914 -0.137 0.000 2.446 33 V HA -0.135 3.985 4.120 0.000 0.000 0.244 33 V C 2.256 178.207 176.094 -0.238 0.000 1.039 33 V CA 0.993 63.202 62.300 -0.151 0.000 1.045 33 V CB 0.295 32.040 31.823 -0.130 0.000 0.681 33 V HN 0.151 nan 8.190 nan 0.000 0.459 34 V N -1.424 118.273 119.914 -0.362 0.000 2.488 34 V HA -0.080 4.040 4.120 0.000 0.000 0.246 34 V C 0.675 176.247 176.094 -0.870 0.000 1.046 34 V CA 1.253 63.171 62.300 -0.637 0.000 1.053 34 V CB -0.450 30.848 31.823 -0.875 0.000 0.679 34 V HN 0.597 nan 8.190 nan 0.000 0.458 35 Y N 0.523 120.565 120.300 -0.430 0.000 2.837 35 Y HA 0.376 4.926 4.550 0.000 0.000 0.356 35 Y C -1.505 173.826 175.900 -0.948 0.000 1.035 35 Y CA -3.182 54.308 58.100 -1.017 0.000 1.165 35 Y CB 0.396 38.215 38.460 -1.069 0.000 1.147 35 Y HN 0.120 nan 8.280 nan 0.000 0.628 36 P HA -0.223 nan 4.420 nan 0.000 0.218 36 P C 1.189 178.480 177.300 -0.014 0.000 1.146 36 P CA 1.851 64.868 63.100 -0.139 0.000 0.813 36 P CB -0.009 31.684 31.700 -0.011 0.000 0.778 37 W N 1.357 122.733 121.300 0.126 0.000 2.421 37 W HA -0.115 4.544 4.660 -0.000 0.000 0.270 37 W C 1.732 178.352 176.519 0.167 0.000 1.233 37 W CA 1.667 59.076 57.345 0.107 0.000 1.226 37 W CB -2.562 26.954 29.460 0.093 0.000 1.121 37 W HN -0.029 nan 8.180 nan 0.000 0.579 38 T N -1.544 112.983 114.554 -0.045 0.000 2.977 38 T HA -0.202 4.148 4.350 0.000 0.000 0.271 38 T C 1.534 176.468 174.700 0.390 0.000 1.105 38 T CA 1.572 63.827 62.100 0.258 0.000 1.116 38 T CB -0.588 68.336 68.868 0.094 0.000 0.878 38 T HN 0.484 nan 8.240 nan 0.000 0.509 39 Q N 0.447 120.374 119.800 0.212 0.000 2.291 39 Q HA -0.005 4.335 4.340 0.000 0.000 0.206 39 Q C 2.449 178.553 176.000 0.172 0.000 0.976 39 Q CA 0.821 56.752 55.803 0.214 0.000 0.875 39 Q CB -0.252 28.550 28.738 0.106 0.000 0.927 39 Q HN 0.569 nan 8.270 nan 0.000 0.450 40 R N 0.175 120.720 120.500 0.074 0.000 2.159 40 R HA -0.142 4.198 4.340 0.000 0.000 0.237 40 R C 1.064 177.202 176.300 -0.269 0.000 1.131 40 R CA 1.177 57.196 56.100 -0.135 0.000 0.982 40 R CB -0.016 30.110 30.300 -0.290 0.000 0.868 40 R HN 0.212 nan 8.270 nan 0.000 0.453 41 F N -1.331 118.539 119.950 -0.133 0.000 2.797 41 F HA 0.103 4.630 4.527 0.000 0.000 0.302 41 F C 0.338 175.638 175.800 -0.834 0.000 1.130 41 F CA 0.252 57.987 58.000 -0.443 0.000 1.387 41 F CB 0.472 39.114 39.000 -0.596 0.000 1.107 41 F HN -0.065 nan 8.300 nan 0.000 0.577 42 F N -0.653 119.237 119.950 -0.100 0.000 2.835 42 F HA 0.193 4.720 4.527 -0.000 0.000 0.342 42 F C 1.622 177.341 175.800 -0.136 0.000 1.202 42 F CA -0.683 57.085 58.000 -0.387 0.000 1.240 42 F CB -0.387 38.215 39.000 -0.665 0.000 1.005 42 F HN -0.060 nan 8.300 nan 0.000 0.507 43 E N 0.796 121.022 120.200 0.043 0.000 2.160 43 E HA -0.219 4.131 4.350 0.000 0.000 0.195 43 E C 2.036 178.734 176.600 0.162 0.000 0.991 43 E CA 1.732 58.186 56.400 0.090 0.000 0.810 43 E CB 0.184 29.906 29.700 0.037 0.000 0.742 43 E HN 0.392 nan 8.360 nan 0.000 0.466 44 S N -0.699 115.128 115.700 0.210 0.000 2.607 44 S HA -0.035 4.435 4.470 0.000 0.000 0.224 44 S C 1.295 176.136 174.600 0.403 0.000 0.969 44 S CA -0.014 58.344 58.200 0.262 0.000 0.927 44 S CB -0.264 63.077 63.200 0.235 0.000 0.772 44 S HN 0.179 nan 8.310 nan 0.000 0.533 45 F N 2.580 122.597 119.950 0.112 0.000 2.615 45 F HA 0.404 4.931 4.527 -0.000 0.000 0.297 45 F C 1.906 177.747 175.800 0.068 0.000 1.124 45 F CA -0.205 57.856 58.000 0.103 0.000 1.451 45 F CB -0.597 38.487 39.000 0.140 0.000 1.103 45 F HN 0.526 nan 8.300 nan 0.000 0.569 46 G N -0.191 108.750 108.800 0.234 0.000 2.416 46 G HA2 -0.208 3.752 3.960 0.000 0.000 0.203 46 G HA3 -0.208 3.752 3.960 0.000 0.000 0.203 46 G C -1.005 173.965 174.900 0.116 0.000 1.227 46 G CA -0.513 44.667 45.100 0.134 0.000 1.041 46 G HN 0.091 nan 8.290 nan 0.000 0.546 47 D N 0.873 121.321 120.400 0.080 0.000 2.401 47 D HA 0.414 5.054 4.640 0.000 0.000 0.254 47 D C 1.202 177.541 176.300 0.065 0.000 1.192 47 D CA 0.317 54.354 54.000 0.061 0.000 0.885 47 D CB 0.220 41.044 40.800 0.041 0.000 1.147 47 D HN 0.496 nan 8.370 nan 0.000 0.478 48 L N 2.897 124.156 121.223 0.059 0.000 3.333 48 L HA 0.060 4.400 4.340 0.000 0.000 0.299 48 L C 1.855 178.742 176.870 0.028 0.000 1.256 48 L CA -0.145 54.723 54.840 0.046 0.000 1.037 48 L CB 0.214 42.309 42.059 0.060 0.000 1.423 48 L HN 0.352 nan 8.230 nan 0.000 0.605 49 S N -0.980 114.735 115.700 0.026 0.000 2.442 49 S HA -0.050 4.420 4.470 0.000 0.000 0.236 49 S C 1.009 175.613 174.600 0.008 0.000 1.007 49 S CA 0.973 59.184 58.200 0.018 0.000 0.965 49 S CB -0.476 62.735 63.200 0.018 0.000 0.773 49 S HN 0.507 nan 8.310 nan 0.000 0.504 50 T N -3.580 110.975 114.554 0.003 0.000 2.883 50 T HA 0.582 4.932 4.350 0.000 0.000 0.301 50 T C -2.846 171.845 174.700 -0.015 0.000 1.158 50 T CA -1.764 60.332 62.100 -0.007 0.000 1.007 50 T CB 1.574 70.439 68.868 -0.006 0.000 1.186 50 T HN -0.236 nan 8.240 nan 0.000 0.499 51 P HA -0.063 nan 4.420 nan 0.000 0.216 51 P C 1.023 178.307 177.300 -0.026 0.000 1.150 51 P CA 1.021 64.100 63.100 -0.035 0.000 0.837 51 P CB 0.057 31.731 31.700 -0.045 0.000 0.786 52 D N -0.734 119.654 120.400 -0.019 0.000 2.117 52 D HA -0.107 4.533 4.640 0.000 0.000 0.198 52 D C 1.983 178.279 176.300 -0.007 0.000 0.982 52 D CA 1.460 55.452 54.000 -0.014 0.000 0.828 52 D CB -0.485 40.308 40.800 -0.012 0.000 0.967 52 D HN 0.071 nan 8.370 nan 0.000 0.464 53 A N 0.988 123.806 122.820 -0.002 0.000 1.902 53 A HA -0.145 4.175 4.320 0.000 0.000 0.217 53 A C 2.591 180.181 177.584 0.011 0.000 1.181 53 A CA 1.241 53.282 52.037 0.008 0.000 0.623 53 A CB -0.796 18.212 19.000 0.014 0.000 0.818 53 A HN 0.125 nan 8.150 nan 0.000 0.443 54 V N 0.031 119.947 119.914 0.003 0.000 2.261 54 V HA -0.285 3.835 4.120 0.000 0.000 0.246 54 V C 2.635 178.728 176.094 -0.001 0.000 1.047 54 V CA 2.076 64.377 62.300 0.001 0.000 1.015 54 V CB -0.669 31.141 31.823 -0.020 0.000 0.642 54 V HN 0.517 nan 8.190 nan 0.000 0.446 55 M N 0.408 120.001 119.600 -0.012 0.000 2.374 55 M HA -0.010 4.470 4.480 0.000 0.000 0.264 55 M C 1.998 178.297 176.300 -0.002 0.000 1.067 55 M CA 1.720 57.013 55.300 -0.011 0.000 1.103 55 M CB -1.524 31.063 32.600 -0.021 0.000 1.402 55 M HN 0.450 nan 8.290 nan 0.000 0.444 56 G N -0.355 108.446 108.800 0.001 0.000 3.020 56 G HA2 -0.051 3.909 3.960 0.000 0.000 0.217 56 G HA3 -0.051 3.909 3.960 0.000 0.000 0.217 56 G C 0.606 175.511 174.900 0.008 0.000 1.144 56 G CA -0.333 44.769 45.100 0.002 0.000 0.760 56 G HN 0.401 nan 8.290 nan 0.000 0.548 57 N N 1.517 120.228 118.700 0.019 0.000 2.374 57 N HA 0.034 4.774 4.740 0.000 0.000 0.269 57 N C -1.461 174.057 175.510 0.014 0.000 1.310 57 N CA -0.870 52.197 53.050 0.029 0.000 0.877 57 N CB 1.800 40.326 38.487 0.065 0.000 1.096 57 N HN -0.055 nan 8.380 nan 0.000 0.484 58 P HA -0.102 nan 4.420 nan 0.000 0.218 58 P C 1.062 178.324 177.300 -0.062 0.000 1.149 58 P CA 1.101 64.185 63.100 -0.027 0.000 0.817 58 P CB 0.374 32.056 31.700 -0.031 0.000 0.785 59 K N -0.456 119.867 120.400 -0.127 0.000 2.057 59 K HA -0.027 4.293 4.320 0.000 0.000 0.206 59 K C 2.061 178.542 176.600 -0.198 0.000 1.050 59 K CA 0.926 56.999 56.287 -0.357 0.000 0.935 59 K CB -1.277 30.759 32.500 -0.773 0.000 0.715 59 K HN 0.080 nan 8.250 nan 0.000 0.439 60 V N 1.888 121.849 119.914 0.078 0.000 2.287 60 V HA -0.266 3.854 4.120 0.000 0.000 0.248 60 V C 2.585 178.765 176.094 0.144 0.000 1.053 60 V CA 1.868 64.306 62.300 0.230 0.000 1.027 60 V CB -0.395 31.505 31.823 0.129 0.000 0.646 60 V HN 0.362 nan 8.190 nan 0.000 0.447 61 K N -0.135 120.304 120.400 0.065 0.000 2.026 61 K HA -0.166 4.154 4.320 0.000 0.000 0.208 61 K C 2.209 178.839 176.600 0.050 0.000 1.048 61 K CA 1.550 57.865 56.287 0.045 0.000 0.929 61 K CB -0.355 32.155 32.500 0.018 0.000 0.713 61 K HN 0.434 nan 8.250 nan 0.000 0.439 62 A N 0.141 122.981 122.820 0.032 0.000 1.902 62 A HA -0.216 4.104 4.320 0.000 0.000 0.217 62 A C 1.963 179.599 177.584 0.086 0.000 1.181 62 A CA 1.945 54.000 52.037 0.030 0.000 0.623 62 A CB -0.893 18.098 19.000 -0.015 0.000 0.818 62 A HN 0.562 nan 8.150 nan 0.000 0.443 63 H N -0.412 118.692 119.070 0.056 0.000 2.357 63 H HA 0.004 4.560 4.556 0.000 0.000 0.301 63 H C 2.141 177.578 175.328 0.181 0.000 1.082 63 H CA 1.760 57.914 56.048 0.177 0.000 1.342 63 H CB -0.519 29.487 29.762 0.407 0.000 1.389 63 H HN 0.348 nan 8.280 nan 0.000 0.511 64 G N 0.320 109.204 108.800 0.141 0.000 2.450 64 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 64 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 64 G C 1.695 176.620 174.900 0.041 0.000 1.130 64 G CA 0.816 45.964 45.100 0.080 0.000 0.760 64 G HN 0.437 nan 8.290 nan 0.000 0.557 65 K N 0.486 120.904 120.400 0.029 0.000 2.097 65 K HA -0.074 4.246 4.320 0.000 0.000 0.206 65 K C 2.446 179.066 176.600 0.034 0.000 1.049 65 K CA 1.268 57.573 56.287 0.031 0.000 0.933 65 K CB -0.110 32.403 32.500 0.022 0.000 0.717 65 K HN 0.246 nan 8.250 nan 0.000 0.442 66 K N 0.001 120.389 120.400 -0.021 0.000 2.097 66 K HA -0.076 4.244 4.320 0.000 0.000 0.205 66 K C 1.998 178.608 176.600 0.016 0.000 1.050 66 K CA 1.202 57.474 56.287 -0.024 0.000 0.938 66 K CB -0.007 32.438 32.500 -0.091 0.000 0.718 66 K HN -0.034 nan 8.250 nan 0.000 0.442 67 V N 2.397 122.306 119.914 -0.009 0.000 2.287 67 V HA -0.256 3.864 4.120 0.000 0.000 0.248 67 V C 2.244 178.537 176.094 0.331 0.000 1.053 67 V CA 1.460 63.852 62.300 0.153 0.000 1.027 67 V CB -0.483 31.457 31.823 0.195 0.000 0.646 67 V HN 0.373 nan 8.190 nan 0.000 0.447 68 L N 1.016 122.415 121.223 0.292 0.000 2.083 68 L HA -0.114 4.226 4.340 0.000 0.000 0.209 68 L C 2.409 179.528 176.870 0.416 0.000 1.083 68 L CA 2.526 57.602 54.840 0.393 0.000 0.752 68 L CB -1.630 40.552 42.059 0.205 0.000 0.899 68 L HN 0.421 nan 8.230 nan 0.000 0.433 69 G N -0.745 108.204 108.800 0.248 0.000 2.440 69 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 69 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 69 G C 1.680 176.685 174.900 0.176 0.000 1.154 69 G CA 0.953 46.171 45.100 0.197 0.000 0.767 69 G HN 0.586 nan 8.290 nan 0.000 0.552 70 A N 0.198 123.107 122.820 0.149 0.000 1.898 70 A HA 0.171 4.491 4.320 0.000 0.000 0.216 70 A C 2.157 179.818 177.584 0.129 0.000 1.181 70 A CA 1.200 53.266 52.037 0.048 0.000 0.620 70 A CB -0.498 18.537 19.000 0.057 0.000 0.819 70 A HN 0.276 nan 8.150 nan 0.000 0.442 71 F N 0.830 120.932 119.950 0.254 0.000 2.134 71 F HA -0.156 4.371 4.527 0.000 0.000 0.299 71 F C 2.849 178.664 175.800 0.025 0.000 1.097 71 F CA 1.769 59.885 58.000 0.194 0.000 1.264 71 F CB -0.410 38.709 39.000 0.200 0.000 1.001 71 F HN 0.149 nan 8.300 nan 0.000 0.479 72 S N -0.384 115.515 115.700 0.331 0.000 2.370 72 S HA -0.259 4.211 4.470 0.000 0.000 0.226 72 S C 1.622 176.255 174.600 0.055 0.000 1.033 72 S CA 1.755 60.084 58.200 0.214 0.000 1.011 72 S CB -0.547 62.913 63.200 0.434 0.000 0.852 72 S HN 0.401 nan 8.310 nan 0.000 0.457 73 D N 0.585 121.028 120.400 0.071 0.000 2.104 73 D HA -0.050 4.590 4.640 0.000 0.000 0.194 73 D C 2.133 178.464 176.300 0.051 0.000 0.994 73 D CA 1.283 55.302 54.000 0.033 0.000 0.830 73 D CB -0.422 40.322 40.800 -0.094 0.000 0.959 73 D HN 0.416 nan 8.370 nan 0.000 0.452 74 G N 0.049 108.886 108.800 0.061 0.000 2.418 74 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 74 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 74 G C 1.569 176.491 174.900 0.036 0.000 1.158 74 G CA 0.350 45.557 45.100 0.179 0.000 0.771 74 G HN 0.232 nan 8.290 nan 0.000 0.545 75 L N 0.657 121.824 121.223 -0.094 0.000 2.083 75 L HA -0.013 4.327 4.340 0.000 0.000 0.209 75 L C 3.191 179.954 176.870 -0.178 0.000 1.083 75 L CA 0.951 55.667 54.840 -0.207 0.000 0.752 75 L CB -0.226 41.562 42.059 -0.451 0.000 0.899 75 L HN 0.292 nan 8.230 nan 0.000 0.433 76 A N -1.941 120.757 122.820 -0.204 0.000 2.235 76 A HA -0.070 4.250 4.320 0.000 0.000 0.208 76 A C 0.705 177.916 177.584 -0.622 0.000 1.172 76 A CA 0.699 52.512 52.037 -0.373 0.000 0.786 76 A CB -0.366 18.377 19.000 -0.429 0.000 0.804 76 A HN 0.490 nan 8.150 nan 0.000 0.479 77 H N -0.862 118.179 119.070 -0.049 0.000 2.947 77 H HA 0.219 4.775 4.556 -0.000 0.000 0.222 77 H C 0.544 175.857 175.328 -0.026 0.000 1.414 77 H CA -0.380 55.643 56.048 -0.042 0.000 1.224 77 H CB -0.226 29.500 29.762 -0.059 0.000 2.100 77 H HN 0.266 nan 8.280 nan 0.000 0.524 78 L N -0.181 121.059 121.223 0.028 0.000 2.261 78 L HA -0.139 4.201 4.340 0.000 0.000 0.216 78 L C 1.118 178.007 176.870 0.032 0.000 1.114 78 L CA 1.263 56.115 54.840 0.019 0.000 0.777 78 L CB 0.042 42.084 42.059 -0.028 0.000 0.910 78 L HN 0.194 nan 8.230 nan 0.000 0.440 79 D N -0.788 119.633 120.400 0.035 0.000 2.339 79 D HA -0.021 4.619 4.640 0.000 0.000 0.217 79 D C 0.515 176.833 176.300 0.029 0.000 1.050 79 D CA 0.483 54.498 54.000 0.025 0.000 0.856 79 D CB 0.123 40.931 40.800 0.014 0.000 0.922 79 D HN 0.165 nan 8.370 nan 0.000 0.518 80 N N 0.478 119.206 118.700 0.046 0.000 2.646 80 N HA 0.121 4.861 4.740 0.000 0.000 0.296 80 N C 0.844 176.373 175.510 0.032 0.000 1.886 80 N CA -0.047 53.015 53.050 0.021 0.000 0.855 80 N CB 0.070 38.548 38.487 -0.014 0.000 1.336 80 N HN -0.102 nan 8.380 nan 0.000 0.496 81 L N 0.064 121.334 121.223 0.080 0.000 2.141 81 L HA -0.046 4.294 4.340 0.000 0.000 0.209 81 L C 2.095 179.063 176.870 0.163 0.000 1.094 81 L CA 0.973 55.920 54.840 0.178 0.000 0.763 81 L CB -0.098 42.054 42.059 0.155 0.000 0.908 81 L HN 0.263 nan 8.230 nan 0.000 0.437 82 K N 0.131 120.561 120.400 0.050 0.000 2.057 82 K HA -0.130 4.190 4.320 0.000 0.000 0.207 82 K C 2.157 178.697 176.600 -0.100 0.000 1.049 82 K CA 1.412 57.678 56.287 -0.034 0.000 0.931 82 K CB -0.441 32.011 32.500 -0.079 0.000 0.714 82 K HN 0.419 nan 8.250 nan 0.000 0.440 83 G N 0.561 109.302 108.800 -0.099 0.000 2.404 83 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 83 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 83 G C 1.470 176.263 174.900 -0.178 0.000 1.174 83 G CA 1.131 46.146 45.100 -0.140 0.000 0.780 83 G HN 0.203 nan 8.290 nan 0.000 0.537 84 T N 0.964 115.398 114.554 -0.200 0.000 2.737 84 T HA -0.120 4.231 4.350 0.000 0.000 0.269 84 T C 1.621 175.994 174.700 -0.545 0.000 1.040 84 T CA 1.041 62.910 62.100 -0.384 0.000 1.142 84 T CB -0.290 68.340 68.868 -0.397 0.000 0.861 84 T HN 0.244 nan 8.240 nan 0.000 0.456 85 F N 0.493 120.343 119.950 -0.166 0.000 2.693 85 F HA 0.522 5.049 4.527 0.000 0.000 0.303 85 F C 2.009 177.706 175.800 -0.170 0.000 1.097 85 F CA -0.611 57.280 58.000 -0.181 0.000 1.330 85 F CB -0.410 38.456 39.000 -0.224 0.000 1.067 85 F HN 0.078 nan 8.300 nan 0.000 0.565 86 A N -0.045 122.723 122.820 -0.086 0.000 1.883 86 A HA -0.207 4.113 4.320 0.000 0.000 0.217 86 A C 2.337 179.881 177.584 -0.067 0.000 1.186 86 A CA 2.584 54.563 52.037 -0.097 0.000 0.624 86 A CB -1.119 17.804 19.000 -0.128 0.000 0.822 86 A HN 0.297 nan 8.150 nan 0.000 0.444 87 T N 0.266 114.773 114.554 -0.078 0.000 2.746 87 T HA -0.064 4.286 4.350 0.000 0.000 0.267 87 T C 1.807 176.498 174.700 -0.016 0.000 1.039 87 T CA 1.449 63.516 62.100 -0.055 0.000 1.142 87 T CB -0.360 68.468 68.868 -0.067 0.000 0.866 87 T HN 0.356 nan 8.240 nan 0.000 0.444 88 L N 0.792 122.021 121.223 0.010 0.000 2.141 88 L HA -0.084 4.256 4.340 0.000 0.000 0.209 88 L C 2.847 179.806 176.870 0.150 0.000 1.094 88 L CA 0.959 55.874 54.840 0.125 0.000 0.763 88 L CB -0.519 41.633 42.059 0.155 0.000 0.908 88 L HN 0.290 nan 8.230 nan 0.000 0.437 89 S N -0.401 115.310 115.700 0.019 0.000 2.368 89 S HA -0.234 4.236 4.470 0.000 0.000 0.225 89 S C 2.044 176.617 174.600 -0.045 0.000 1.030 89 S CA 1.440 59.609 58.200 -0.051 0.000 0.999 89 S CB -0.176 62.989 63.200 -0.059 0.000 0.844 89 S HN 0.392 nan 8.310 nan 0.000 0.459 90 E N 0.680 120.853 120.200 -0.045 0.000 2.077 90 E HA -0.143 4.207 4.350 0.000 0.000 0.193 90 E C 2.142 178.694 176.600 -0.080 0.000 0.989 90 E CA 1.177 57.533 56.400 -0.073 0.000 0.800 90 E CB -0.503 29.164 29.700 -0.056 0.000 0.746 90 E HN 0.528 nan 8.360 nan 0.000 0.452 91 L N 0.582 121.776 121.223 -0.049 0.000 2.017 91 L HA -0.182 4.158 4.340 0.000 0.000 0.208 91 L C 2.195 178.966 176.870 -0.165 0.000 1.073 91 L CA 2.088 56.862 54.840 -0.110 0.000 0.745 91 L CB -0.532 41.451 42.059 -0.127 0.000 0.894 91 L HN 0.156 nan 8.230 nan 0.000 0.432 92 H N -2.262 116.780 119.070 -0.046 0.000 2.436 92 H HA -0.031 4.525 4.556 -0.000 0.000 0.294 92 H C 2.149 177.495 175.328 0.030 0.000 1.048 92 H CA 1.579 57.645 56.048 0.030 0.000 1.353 92 H CB -0.251 29.601 29.762 0.150 0.000 1.414 92 H HN 0.404 nan 8.280 nan 0.000 0.536 93 C N 0.005 119.305 119.300 0.000 0.000 2.668 93 C HA -0.020 4.440 4.460 0.000 0.000 0.283 93 C C 2.173 176.950 174.990 -0.356 0.000 1.317 93 C CA 0.494 59.345 59.018 -0.277 0.000 1.696 93 C CB -0.081 27.165 27.740 -0.822 0.000 2.138 93 C HN 0.607 nan 8.230 nan 0.000 0.520 94 D N 0.741 120.939 120.400 -0.337 0.000 2.162 94 D HA -0.098 4.542 4.640 0.000 0.000 0.203 94 D C 2.011 178.010 176.300 -0.501 0.000 0.967 94 D CA 1.022 54.821 54.000 -0.334 0.000 0.840 94 D CB -0.319 40.388 40.800 -0.155 0.000 0.972 94 D HN 0.553 nan 8.370 nan 0.000 0.482 95 K N 0.511 120.699 120.400 -0.353 0.000 2.141 95 K HA 0.074 4.394 4.320 0.000 0.000 0.202 95 K C 2.047 178.500 176.600 -0.245 0.000 1.045 95 K CA 0.240 56.377 56.287 -0.250 0.000 0.971 95 K CB 0.194 32.613 32.500 -0.135 0.000 0.795 95 K HN 0.010 nan 8.250 nan 0.000 0.459 96 L N 0.013 121.110 121.223 -0.209 0.000 2.477 96 L HA 0.092 4.432 4.340 0.000 0.000 0.220 96 L C -0.106 176.858 176.870 0.157 0.000 1.106 96 L CA -0.040 54.791 54.840 -0.015 0.000 0.851 96 L CB -0.155 41.864 42.059 -0.066 0.000 0.994 96 L HN 0.325 nan 8.230 nan 0.000 0.462 97 H N -0.476 118.703 119.070 0.182 0.000 2.692 97 H HA -0.110 4.446 4.556 -0.000 0.000 0.316 97 H C -0.165 175.342 175.328 0.299 0.000 1.176 97 H CA 0.096 56.299 56.048 0.258 0.000 1.142 97 H CB -1.934 27.957 29.762 0.215 0.000 1.475 97 H HN 0.039 nan 8.280 nan 0.000 0.423 98 V N 1.188 121.241 119.914 0.233 0.000 2.508 98 V HA -0.021 4.099 4.120 0.000 0.000 0.281 98 V C 1.167 177.250 176.094 -0.017 0.000 1.041 98 V CA -0.041 62.235 62.300 -0.040 0.000 1.016 98 V CB 1.243 32.938 31.823 -0.214 0.000 0.984 98 V HN 0.419 nan 8.190 nan 0.000 0.478 99 D N 7.563 127.943 120.400 -0.035 0.000 2.458 99 D HA 0.086 4.726 4.640 0.000 0.000 0.243 99 D C -1.057 174.952 176.300 -0.485 0.000 1.146 99 D CA -1.001 52.883 54.000 -0.193 0.000 0.877 99 D CB 1.239 41.967 40.800 -0.119 0.000 1.176 99 D HN 0.311 nan 8.370 nan 0.000 0.461 100 P HA -0.203 nan 4.420 nan 0.000 0.221 100 P C 0.955 177.982 177.300 -0.454 0.000 1.145 100 P CA 0.882 63.584 63.100 -0.663 0.000 0.795 100 P CB 0.256 31.841 31.700 -0.192 0.000 0.775 101 E N 0.904 120.934 120.200 -0.284 0.000 2.160 101 E HA -0.170 4.180 4.350 0.000 0.000 0.195 101 E C 1.748 178.252 176.600 -0.161 0.000 0.991 101 E CA 1.267 57.573 56.400 -0.156 0.000 0.810 101 E CB -0.918 28.717 29.700 -0.108 0.000 0.742 101 E HN 0.184 nan 8.360 nan 0.000 0.466 102 N N -0.371 118.183 118.700 -0.244 0.000 2.396 102 N HA -0.106 4.634 4.740 0.000 0.000 0.180 102 N C 1.188 176.639 175.510 -0.098 0.000 1.028 102 N CA 0.757 53.717 53.050 -0.151 0.000 0.893 102 N CB -0.214 38.222 38.487 -0.084 0.000 0.967 102 N HN 0.238 nan 8.380 nan 0.000 0.440 103 F N 1.510 121.455 119.950 -0.010 0.000 2.186 103 F HA 0.030 4.557 4.527 0.000 0.000 0.299 103 F C 2.553 178.355 175.800 0.004 0.000 1.090 103 F CA 0.403 58.388 58.000 -0.026 0.000 1.307 103 F CB -0.706 38.250 39.000 -0.074 0.000 1.019 103 F HN -0.021 nan 8.300 nan 0.000 0.489 104 R N 0.626 121.208 120.500 0.136 0.000 2.075 104 R HA -0.089 4.251 4.340 0.000 0.000 0.232 104 R C 2.141 178.473 176.300 0.053 0.000 1.126 104 R CA 1.008 57.162 56.100 0.091 0.000 0.963 104 R CB -0.371 29.957 30.300 0.046 0.000 0.858 104 R HN 0.279 nan 8.270 nan 0.000 0.435 105 L N 0.464 121.670 121.223 -0.027 0.000 2.017 105 L HA -0.212 4.128 4.340 0.000 0.000 0.208 105 L C 2.427 179.317 176.870 0.034 0.000 1.073 105 L CA 0.841 55.609 54.840 -0.119 0.000 0.745 105 L CB -0.559 41.246 42.059 -0.423 0.000 0.894 105 L HN 0.281 nan 8.230 nan 0.000 0.432 106 L N 0.379 121.657 121.223 0.091 0.000 2.046 106 L HA -0.064 4.277 4.340 0.000 0.000 0.208 106 L C 2.380 179.341 176.870 0.152 0.000 1.077 106 L CA 2.123 57.055 54.840 0.153 0.000 0.747 106 L CB -1.167 41.026 42.059 0.223 0.000 0.896 106 L HN 0.137 nan 8.230 nan 0.000 0.432 107 G N -0.728 108.189 108.800 0.195 0.000 2.440 107 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 107 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 107 G C 1.443 176.400 174.900 0.095 0.000 1.154 107 G CA 0.923 46.132 45.100 0.181 0.000 0.767 107 G HN 0.455 nan 8.290 nan 0.000 0.552 108 N N -0.018 118.742 118.700 0.100 0.000 2.270 108 N HA -0.034 4.706 4.740 0.000 0.000 0.181 108 N C 2.276 177.831 175.510 0.076 0.000 1.016 108 N CA 0.573 53.679 53.050 0.093 0.000 0.870 108 N CB -0.165 38.382 38.487 0.101 0.000 0.979 108 N HN 0.190 nan 8.380 nan 0.000 0.431 109 V N 1.141 121.108 119.914 0.089 0.000 2.427 109 V HA -0.146 3.974 4.120 0.000 0.000 0.248 109 V C 2.282 178.368 176.094 -0.012 0.000 1.051 109 V CA 0.896 63.234 62.300 0.064 0.000 1.048 109 V CB -0.448 31.440 31.823 0.108 0.000 0.666 109 V HN 0.211 nan 8.190 nan 0.000 0.456 110 L N 0.080 121.278 121.223 -0.042 0.000 2.046 110 L HA -0.114 4.226 4.340 0.000 0.000 0.208 110 L C 2.351 179.132 176.870 -0.147 0.000 1.077 110 L CA 1.892 56.651 54.840 -0.134 0.000 0.747 110 L CB -0.598 41.286 42.059 -0.292 0.000 0.896 110 L HN 0.120 nan 8.230 nan 0.000 0.432 111 V N -0.962 118.901 119.914 -0.085 0.000 2.332 111 V HA -0.377 3.743 4.120 0.000 0.000 0.248 111 V C 2.675 178.632 176.094 -0.228 0.000 1.055 111 V CA 1.960 64.198 62.300 -0.103 0.000 1.038 111 V CB -0.902 30.983 31.823 0.103 0.000 0.651 111 V HN 0.672 nan 8.190 nan 0.000 0.450 112 C N -0.774 118.464 119.300 -0.103 0.000 2.413 112 C HA -0.125 4.335 4.460 0.000 0.000 0.276 112 C C 2.756 177.673 174.990 -0.121 0.000 1.248 112 C CA 0.980 59.941 59.018 -0.095 0.000 1.742 112 C CB -0.865 26.846 27.740 -0.050 0.000 2.017 112 C HN 0.449 nan 8.230 nan 0.000 0.481 113 V N 0.854 120.704 119.914 -0.107 0.000 2.407 113 V HA -0.215 3.905 4.120 0.000 0.000 0.248 113 V C 2.314 178.383 176.094 -0.042 0.000 1.055 113 V CA 1.789 64.074 62.300 -0.025 0.000 1.049 113 V CB -0.566 31.232 31.823 -0.041 0.000 0.662 113 V HN 0.561 nan 8.190 nan 0.000 0.455 114 L N -0.088 120.969 121.223 -0.277 0.000 2.056 114 L HA -0.142 4.198 4.340 0.000 0.000 0.207 114 L C 2.736 179.365 176.870 -0.401 0.000 1.078 114 L CA 1.558 56.192 54.840 -0.342 0.000 0.749 114 L CB -0.819 40.824 42.059 -0.693 0.000 0.901 114 L HN 0.365 nan 8.230 nan 0.000 0.433 115 A N -1.133 121.211 122.820 -0.794 0.000 1.933 115 A HA -0.274 4.046 4.320 0.000 0.000 0.218 115 A C 2.240 179.808 177.584 -0.028 0.000 1.175 115 A CA 1.587 53.363 52.037 -0.436 0.000 0.628 115 A CB -0.944 17.910 19.000 -0.243 0.000 0.814 115 A HN 0.498 nan 8.150 nan 0.000 0.444 116 H N -1.725 117.273 119.070 -0.120 0.000 2.389 116 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 116 H C 1.983 177.229 175.328 -0.137 0.000 1.081 116 H CA 1.680 57.672 56.048 -0.093 0.000 1.345 116 H CB -0.068 29.641 29.762 -0.089 0.000 1.393 116 H HN 0.679 nan 8.280 nan 0.000 0.520 117 H N -1.076 117.842 119.070 -0.253 0.000 2.372 117 H HA -0.084 4.472 4.556 0.000 0.000 0.301 117 H C 1.531 176.517 175.328 -0.570 0.000 1.065 117 H CA 1.131 56.884 56.048 -0.491 0.000 1.364 117 H CB 0.056 29.424 29.762 -0.657 0.000 1.406 117 H HN 0.346 nan 8.280 nan 0.000 0.521 118 F N 0.325 120.286 119.950 0.019 0.000 2.776 118 F HA 0.165 4.692 4.527 0.000 0.000 0.300 118 F C 1.944 177.778 175.800 0.057 0.000 1.116 118 F CA 0.473 58.502 58.000 0.047 0.000 1.375 118 F CB 0.005 39.074 39.000 0.115 0.000 1.109 118 F HN 0.213 nan 8.300 nan 0.000 0.585 119 G N 1.102 109.999 108.800 0.161 0.000 2.634 119 G HA2 -0.499 3.461 3.960 0.000 0.000 0.309 119 G HA3 -0.499 3.461 3.960 0.000 0.000 0.309 119 G C 1.289 176.301 174.900 0.187 0.000 1.265 119 G CA 0.832 46.007 45.100 0.125 0.000 0.998 119 G HN 0.324 nan 8.290 nan 0.000 0.551 120 K N 0.641 121.118 120.400 0.130 0.000 2.211 120 K HA -0.121 4.199 4.320 0.000 0.000 0.204 120 K C 2.398 179.080 176.600 0.137 0.000 1.047 120 K CA 2.073 58.431 56.287 0.117 0.000 0.935 120 K CB -0.209 32.336 32.500 0.076 0.000 0.728 120 K HN 0.593 nan 8.250 nan 0.000 0.452 121 E N -0.455 119.852 120.200 0.178 0.000 2.265 121 E HA -0.172 4.178 4.350 0.000 0.000 0.196 121 E C -0.214 176.491 176.600 0.175 0.000 0.996 121 E CA 0.307 56.809 56.400 0.170 0.000 0.832 121 E CB 0.035 29.875 29.700 0.233 0.000 0.756 121 E HN 0.208 nan 8.360 nan 0.000 0.491 122 F N 2.743 122.747 119.950 0.090 0.000 2.626 122 F HA 0.094 4.621 4.527 0.000 0.000 0.353 122 F C 0.167 175.995 175.800 0.047 0.000 1.230 122 F CA -0.323 57.706 58.000 0.049 0.000 1.298 122 F CB -0.433 38.622 39.000 0.091 0.000 1.670 122 F HN -0.180 nan 8.300 nan 0.000 0.633 123 T N 1.565 116.044 114.554 -0.124 0.000 2.802 123 T HA 0.157 4.507 4.350 0.000 0.000 0.305 123 T C -1.592 172.999 174.700 -0.183 0.000 1.053 123 T CA -1.343 60.697 62.100 -0.101 0.000 1.058 123 T CB 1.000 69.825 68.868 -0.071 0.000 0.988 123 T HN 0.172 nan 8.240 nan 0.000 0.539 124 P HA 0.003 nan 4.420 nan 0.000 0.216 124 P C -1.539 175.686 177.300 -0.125 0.000 1.150 124 P CA 1.047 64.093 63.100 -0.090 0.000 0.837 124 P CB -1.026 30.653 31.700 -0.035 0.000 0.786 125 P HA -0.061 nan 4.420 nan 0.000 0.218 125 P C 1.573 178.785 177.300 -0.148 0.000 1.152 125 P CA 0.859 63.896 63.100 -0.105 0.000 0.826 125 P CB -0.354 31.300 31.700 -0.075 0.000 0.790 126 V N 0.219 120.006 119.914 -0.212 0.000 2.343 126 V HA -0.281 3.839 4.120 0.000 0.000 0.247 126 V C 2.700 178.600 176.094 -0.324 0.000 1.051 126 V CA 1.957 64.108 62.300 -0.248 0.000 1.036 126 V CB -1.189 30.429 31.823 -0.342 0.000 0.654 126 V HN 0.206 nan 8.190 nan 0.000 0.451 127 Q N -0.016 119.445 119.800 -0.565 0.000 2.050 127 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 127 Q C 2.296 178.258 176.000 -0.064 0.000 0.980 127 Q CA 1.957 57.516 55.803 -0.406 0.000 0.840 127 Q CB -0.303 28.280 28.738 -0.258 0.000 0.898 127 Q HN 0.607 nan 8.270 nan 0.000 0.424 128 A N 0.962 123.730 122.820 -0.086 0.000 1.917 128 A HA -0.207 4.113 4.320 0.000 0.000 0.219 128 A C 2.292 179.840 177.584 -0.061 0.000 1.182 128 A CA 1.985 53.988 52.037 -0.056 0.000 0.633 128 A CB -1.050 17.906 19.000 -0.073 0.000 0.819 128 A HN 0.594 nan 8.150 nan 0.000 0.448 129 A N -1.739 121.032 122.820 -0.082 0.000 1.877 129 A HA -0.074 4.246 4.320 0.000 0.000 0.216 129 A C 2.089 179.592 177.584 -0.134 0.000 1.186 129 A CA 1.546 53.507 52.037 -0.127 0.000 0.620 129 A CB -0.785 18.116 19.000 -0.167 0.000 0.822 129 A HN 0.576 nan 8.150 nan 0.000 0.443 130 Y N 0.220 120.504 120.300 -0.028 0.000 2.352 130 Y HA -0.162 4.388 4.550 0.000 0.000 0.292 130 Y C 2.750 178.684 175.900 0.056 0.000 1.136 130 Y CA 1.540 59.670 58.100 0.050 0.000 1.227 130 Y CB 0.023 38.592 38.460 0.181 0.000 0.991 130 Y HN 0.322 nan 8.280 nan 0.000 0.545 131 Q N 0.395 120.290 119.800 0.159 0.000 2.167 131 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 131 Q C 1.958 177.990 176.000 0.053 0.000 0.970 131 Q CA 1.234 57.104 55.803 0.110 0.000 0.855 131 Q CB -0.213 28.566 28.738 0.069 0.000 0.911 131 Q HN 0.511 nan 8.270 nan 0.000 0.438 132 K N -0.005 120.391 120.400 -0.007 0.000 2.026 132 K HA -0.080 4.240 4.320 0.000 0.000 0.208 132 K C 2.225 178.829 176.600 0.007 0.000 1.048 132 K CA 1.211 57.480 56.287 -0.031 0.000 0.929 132 K CB -0.092 32.353 32.500 -0.092 0.000 0.713 132 K HN -0.022 nan 8.250 nan 0.000 0.439 133 V N 1.577 121.487 119.914 -0.007 0.000 2.261 133 V HA -0.240 3.880 4.120 0.000 0.000 0.246 133 V C 2.428 178.571 176.094 0.081 0.000 1.047 133 V CA 2.039 64.342 62.300 0.006 0.000 1.015 133 V CB -0.599 31.186 31.823 -0.063 0.000 0.642 133 V HN 0.257 nan 8.190 nan 0.000 0.446 134 V N -0.816 119.189 119.914 0.152 0.000 2.515 134 V HA -0.096 4.024 4.120 0.000 0.000 0.250 134 V C 2.457 178.614 176.094 0.104 0.000 1.058 134 V CA 1.783 64.202 62.300 0.199 0.000 1.064 134 V CB -1.332 30.625 31.823 0.224 0.000 0.675 134 V HN 0.384 nan 8.190 nan 0.000 0.461 135 A N 1.507 124.373 122.820 0.077 0.000 1.902 135 A HA 0.065 4.385 4.320 0.000 0.000 0.217 135 A C 2.414 180.014 177.584 0.027 0.000 1.181 135 A CA 1.945 54.016 52.037 0.057 0.000 0.623 135 A CB -1.526 17.506 19.000 0.053 0.000 0.818 135 A HN 0.695 nan 8.150 nan 0.000 0.443 136 G N -0.583 108.225 108.800 0.014 0.000 2.440 136 G HA2 -0.128 3.832 3.960 0.000 0.000 0.218 136 G HA3 -0.128 3.832 3.960 0.000 0.000 0.218 136 G C 1.506 176.333 174.900 -0.122 0.000 1.154 136 G CA 1.297 46.389 45.100 -0.014 0.000 0.767 136 G HN 0.321 nan 8.290 nan 0.000 0.552 137 V N 1.350 121.129 119.914 -0.226 0.000 2.358 137 V HA -0.064 4.056 4.120 0.000 0.000 0.246 137 V C 3.289 179.056 176.094 -0.546 0.000 1.047 137 V CA 1.928 63.847 62.300 -0.635 0.000 1.035 137 V CB -0.665 30.727 31.823 -0.718 0.000 0.658 137 V HN 0.470 nan 8.190 nan 0.000 0.452 138 A N 0.516 123.202 122.820 -0.222 0.000 1.930 138 A HA -0.253 4.067 4.320 0.000 0.000 0.217 138 A C 2.048 179.624 177.584 -0.013 0.000 1.175 138 A CA 2.147 54.136 52.037 -0.079 0.000 0.627 138 A CB -0.796 18.268 19.000 0.107 0.000 0.815 138 A HN 0.640 nan 8.150 nan 0.000 0.443 139 N N 0.287 118.992 118.700 0.009 0.000 2.188 139 N HA -0.047 4.693 4.740 0.000 0.000 0.184 139 N C 1.698 177.267 175.510 0.098 0.000 1.018 139 N CA 1.827 54.945 53.050 0.114 0.000 0.858 139 N CB -0.347 38.214 38.487 0.122 0.000 0.989 139 N HN 0.313 nan 8.380 nan 0.000 0.426 140 A N 0.451 123.242 122.820 -0.047 0.000 1.902 140 A HA -0.041 4.279 4.320 0.000 0.000 0.217 140 A C 2.245 179.762 177.584 -0.111 0.000 1.181 140 A CA 1.056 53.063 52.037 -0.050 0.000 0.623 140 A CB -0.790 18.133 19.000 -0.129 0.000 0.818 140 A HN 0.389 nan 8.150 nan 0.000 0.443 141 L N -1.155 119.862 121.223 -0.342 0.000 2.217 141 L HA -0.059 4.281 4.340 0.000 0.000 0.211 141 L C 2.678 179.397 176.870 -0.252 0.000 1.107 141 L CA 0.756 55.280 54.840 -0.526 0.000 0.783 141 L CB -0.230 41.041 42.059 -1.314 0.000 0.919 141 L HN 0.420 nan 8.230 nan 0.000 0.442 142 A N -1.779 121.053 122.820 0.020 0.000 2.251 142 A HA -0.132 4.188 4.320 0.000 0.000 0.209 142 A C 2.039 179.484 177.584 -0.232 0.000 1.187 142 A CA 0.148 52.345 52.037 0.267 0.000 0.823 142 A CB -0.723 18.470 19.000 0.322 0.000 0.846 142 A HN 0.406 nan 8.150 nan 0.000 0.486 143 H N 1.118 119.943 119.070 -0.409 0.000 2.353 143 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 143 H C 1.250 176.361 175.328 -0.363 0.000 1.103 143 H CA 1.871 57.590 56.048 -0.548 0.000 1.293 143 H CB 0.100 29.810 29.762 -0.086 0.000 1.372 143 H HN 0.226 nan 8.280 nan 0.000 0.501 144 K N 0.578 120.913 120.400 -0.109 0.000 2.281 144 K HA -0.166 4.154 4.320 0.000 0.000 0.203 144 K C 1.460 177.930 176.600 -0.218 0.000 1.046 144 K CA 0.759 56.958 56.287 -0.148 0.000 0.938 144 K CB -0.574 31.779 32.500 -0.246 0.000 0.737 144 K HN 0.473 nan 8.250 nan 0.000 0.458 145 Y N 0.216 120.411 120.300 -0.176 0.000 2.477 145 Y HA 0.020 4.570 4.550 0.000 0.000 0.303 145 Y C 0.712 176.593 175.900 -0.032 0.000 1.202 145 Y CA -0.103 57.942 58.100 -0.092 0.000 1.282 145 Y CB -0.239 38.192 38.460 -0.048 0.000 1.071 145 Y HN 0.037 nan 8.280 nan 0.000 0.510 146 H N 0.000 119.056 119.070 -0.024 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 55.976 56.048 -0.120 0.000 1.023 146 H CB 0.000 29.569 29.762 -0.322 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496