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 1l0v_1_P DATA FIRST_RESID 0 DATA SEQUENCE MINPNPKRSD EPVFWGLFGA GGMWSAIIAP VMILLVGILL PLGLFPGDAL DATA SEQUENCE SYERVLAFAQ SFIGRVFLFL MIVLPLWCGL HRMHHAMHDL KIHVPAGKWV DATA SEQUENCE FYGLAAILTV VTLIGVVTI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.299 176.300 -0.002 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 0 M CB 0.000 32.600 32.600 0.001 0.000 1.302 1 I N 5.786 126.354 120.570 -0.002 0.000 2.243 1 I HA 0.302 4.472 4.170 0.000 0.000 0.297 1 I C -0.235 175.881 176.117 -0.002 0.000 1.161 1 I CA 0.244 61.542 61.300 -0.003 0.000 1.298 1 I CB -0.310 37.688 38.000 -0.003 0.000 1.475 1 I HN 0.588 nan 8.210 nan 0.000 0.561 2 N N 8.018 126.717 118.700 -0.003 0.000 2.374 2 N HA 0.344 5.084 4.740 0.000 0.000 0.284 2 N C -1.635 173.873 175.510 -0.003 0.000 1.280 2 N CA -0.801 52.248 53.050 -0.002 0.000 0.963 2 N CB 0.024 38.511 38.487 -0.001 0.000 1.141 2 N HN 0.299 nan 8.380 nan 0.000 0.565 3 P HA -0.096 nan 4.420 nan 0.000 0.203 3 P C -0.368 176.929 177.300 -0.006 0.000 0.968 3 P CA 1.454 64.552 63.100 -0.003 0.000 0.904 3 P CB 0.306 32.004 31.700 -0.003 0.000 0.646 4 N N -1.288 117.408 118.700 -0.007 0.000 2.639 4 N HA 0.223 4.963 4.740 0.000 0.000 0.265 4 N C -2.438 173.065 175.510 -0.010 0.000 1.689 4 N CA -0.640 52.404 53.050 -0.010 0.000 0.813 4 N CB 0.387 38.868 38.487 -0.010 0.000 1.353 4 N HN 0.125 nan 8.380 nan 0.000 0.510 5 P HA -0.206 nan 4.420 nan 0.000 0.275 5 P C -0.407 176.887 177.300 -0.009 0.000 1.181 5 P CA 0.781 63.877 63.100 -0.007 0.000 0.771 5 P CB 0.540 32.236 31.700 -0.007 0.000 0.762 6 K N 2.085 122.482 120.400 -0.005 0.000 2.440 6 K HA -0.092 4.228 4.320 0.000 0.000 0.275 6 K C 0.876 177.468 176.600 -0.012 0.000 1.082 6 K CA 0.177 56.461 56.287 -0.005 0.000 1.135 6 K CB 0.138 32.640 32.500 0.003 0.000 0.864 6 K HN 0.361 nan 8.250 nan 0.000 0.479 7 R N 1.978 122.466 120.500 -0.019 0.000 2.861 7 R HA -0.018 4.322 4.340 0.000 0.000 0.268 7 R C 0.012 176.294 176.300 -0.030 0.000 1.027 7 R CA 0.199 56.281 56.100 -0.030 0.000 1.163 7 R CB 0.686 30.965 30.300 -0.035 0.000 1.060 7 R HN 0.646 nan 8.270 nan 0.000 0.483 8 S N -1.219 114.455 115.700 -0.042 0.000 2.747 8 S HA 0.170 4.640 4.470 0.000 0.000 0.300 8 S C 0.018 174.584 174.600 -0.057 0.000 1.121 8 S CA -0.603 57.575 58.200 -0.037 0.000 0.995 8 S CB 1.077 64.256 63.200 -0.036 0.000 1.113 8 S HN 0.783 nan 8.310 nan 0.000 0.547 9 D N 0.019 120.390 120.400 -0.049 0.000 2.433 9 D HA 0.082 4.722 4.640 0.000 0.000 0.211 9 D C 0.970 177.191 176.300 -0.131 0.000 1.114 9 D CA 0.036 53.967 54.000 -0.115 0.000 0.837 9 D CB 0.023 40.759 40.800 -0.107 0.000 0.984 9 D HN 0.443 nan 8.370 nan 0.000 0.505 10 E N 1.743 121.915 120.200 -0.048 0.000 2.110 10 E HA -0.065 4.285 4.350 0.000 0.000 0.193 10 E C -0.865 175.755 176.600 0.033 0.000 0.988 10 E CA 0.940 57.382 56.400 0.070 0.000 0.804 10 E CB -0.882 28.872 29.700 0.090 0.000 0.745 10 E HN 0.177 nan 8.360 nan 0.000 0.458 11 P HA -0.139 nan 4.420 nan 0.000 0.224 11 P C 0.777 178.083 177.300 0.009 0.000 1.142 11 P CA 0.851 63.946 63.100 -0.009 0.000 0.778 11 P CB 0.162 31.813 31.700 -0.081 0.000 0.764 12 V N -2.234 117.564 119.914 -0.192 0.000 2.374 12 V HA -0.107 4.013 4.120 0.000 0.000 0.241 12 V C 1.937 177.877 176.094 -0.256 0.000 1.034 12 V CA 1.424 63.529 62.300 -0.325 0.000 1.037 12 V CB -1.197 30.254 31.823 -0.620 0.000 0.682 12 V HN -0.039 nan 8.190 nan 0.000 0.463 13 F N -0.747 119.162 119.950 -0.067 0.000 2.186 13 F HA -0.099 4.428 4.527 0.000 0.000 0.299 13 F C 2.190 177.929 175.800 -0.102 0.000 1.090 13 F CA 0.825 58.773 58.000 -0.087 0.000 1.307 13 F CB -1.070 37.906 39.000 -0.040 0.000 1.019 13 F HN 0.233 nan 8.300 nan 0.000 0.489 14 W N 1.371 122.660 121.300 -0.018 0.000 2.335 14 W HA -0.096 4.564 4.660 0.001 0.000 0.311 14 W C 2.522 179.102 176.519 0.101 0.000 1.213 14 W CA 2.243 59.599 57.345 0.019 0.000 1.274 14 W CB -0.900 28.602 29.460 0.071 0.000 1.148 14 W HN 0.034 nan 8.180 nan 0.000 0.498 15 G N 0.344 109.290 108.800 0.243 0.000 2.432 15 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 15 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 15 G C 1.479 176.331 174.900 -0.079 0.000 1.135 15 G CA 1.258 46.385 45.100 0.045 0.000 0.767 15 G HN 0.347 nan 8.290 nan 0.000 0.550 16 L N -0.849 120.345 121.223 -0.049 0.000 2.049 16 L HA 0.145 4.485 4.340 0.000 0.000 0.203 16 L C 2.524 179.393 176.870 -0.002 0.000 1.074 16 L CA 0.854 55.642 54.840 -0.087 0.000 0.749 16 L CB -0.553 41.407 42.059 -0.164 0.000 0.907 16 L HN 0.272 nan 8.230 nan 0.000 0.439 17 F N 1.183 121.061 119.950 -0.120 0.000 2.192 17 F HA -0.178 4.349 4.527 0.000 0.000 0.301 17 F C 2.009 177.703 175.800 -0.176 0.000 1.079 17 F CA 1.535 59.471 58.000 -0.107 0.000 1.303 17 F CB -0.483 38.368 39.000 -0.249 0.000 1.024 17 F HN -0.016 nan 8.300 nan 0.000 0.494 18 G N -0.041 108.485 108.800 -0.456 0.000 2.404 18 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 18 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 18 G C 1.811 176.466 174.900 -0.408 0.000 1.174 18 G CA 0.727 45.436 45.100 -0.651 0.000 0.780 18 G HN 0.606 nan 8.290 nan 0.000 0.537 19 A N 0.854 123.526 122.820 -0.246 0.000 1.933 19 A HA 0.183 4.503 4.320 0.000 0.000 0.218 19 A C 2.659 180.191 177.584 -0.086 0.000 1.175 19 A CA 2.038 53.995 52.037 -0.134 0.000 0.628 19 A CB -1.024 17.917 19.000 -0.099 0.000 0.814 19 A HN 0.510 nan 8.150 nan 0.000 0.444 20 G N -0.323 108.413 108.800 -0.106 0.000 2.480 20 G HA2 -0.015 3.945 3.960 0.000 0.000 0.216 20 G HA3 -0.015 3.945 3.960 0.000 0.000 0.216 20 G C 1.591 176.463 174.900 -0.047 0.000 1.200 20 G CA 1.254 46.336 45.100 -0.030 0.000 0.782 20 G HN 0.721 nan 8.290 nan 0.000 0.554 21 G N 0.299 108.948 108.800 -0.252 0.000 2.450 21 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 21 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 21 G C 1.763 176.577 174.900 -0.143 0.000 1.130 21 G CA 1.505 46.450 45.100 -0.260 0.000 0.760 21 G HN 0.392 nan 8.290 nan 0.000 0.557 22 M N -0.255 119.264 119.600 -0.134 0.000 2.099 22 M HA 0.086 4.566 4.480 0.000 0.000 0.262 22 M C 2.161 178.468 176.300 0.010 0.000 1.067 22 M CA 1.129 56.386 55.300 -0.071 0.000 1.124 22 M CB -0.633 31.926 32.600 -0.067 0.000 1.353 22 M HN 0.468 nan 8.290 nan 0.000 0.410 23 W N 0.661 121.901 121.300 -0.099 0.000 2.355 23 W HA -0.179 4.481 4.660 0.000 0.000 0.309 23 W C 2.060 178.546 176.519 -0.054 0.000 1.206 23 W CA 2.347 59.653 57.345 -0.064 0.000 1.284 23 W CB -1.111 28.308 29.460 -0.068 0.000 1.145 23 W HN 0.487 nan 8.180 nan 0.000 0.502 24 S N 0.505 116.337 115.700 0.220 0.000 2.555 24 S HA 0.093 4.563 4.470 0.000 0.000 0.230 24 S C 1.820 176.407 174.600 -0.021 0.000 0.978 24 S CA 0.856 59.122 58.200 0.111 0.000 0.934 24 S CB -0.434 62.845 63.200 0.131 0.000 0.766 24 S HN 0.245 nan 8.310 nan 0.000 0.533 25 A N 1.477 124.262 122.820 -0.058 0.000 1.911 25 A HA 0.308 4.628 4.320 0.000 0.000 0.212 25 A C 1.930 179.449 177.584 -0.109 0.000 1.189 25 A CA 0.701 52.694 52.037 -0.073 0.000 0.639 25 A CB -0.454 18.502 19.000 -0.074 0.000 0.839 25 A HN 0.457 nan 8.150 nan 0.000 0.449 26 I N -0.377 120.092 120.570 -0.169 0.000 2.206 26 I HA -0.044 4.126 4.170 0.000 0.000 0.239 26 I C 2.031 177.995 176.117 -0.254 0.000 1.078 26 I CA 1.210 62.387 61.300 -0.205 0.000 1.367 26 I CB -0.353 37.501 38.000 -0.243 0.000 1.078 26 I HN 0.206 nan 8.210 nan 0.000 0.413 27 I N 0.113 120.426 120.570 -0.428 0.000 2.852 27 I HA -0.018 4.152 4.170 0.000 0.000 0.264 27 I C 2.486 178.497 176.117 -0.177 0.000 1.179 27 I CA 0.889 61.953 61.300 -0.393 0.000 1.480 27 I CB -0.596 36.922 38.000 -0.804 0.000 1.111 27 I HN 0.098 nan 8.210 nan 0.000 0.441 28 A N 2.314 125.054 122.820 -0.134 0.000 1.859 28 A HA -0.157 4.163 4.320 0.000 0.000 0.217 28 A C 0.320 177.900 177.584 -0.007 0.000 1.198 28 A CA 2.192 54.220 52.037 -0.015 0.000 0.629 28 A CB -2.227 16.782 19.000 0.014 0.000 0.830 28 A HN 0.290 nan 8.150 nan 0.000 0.446 29 P HA -0.178 nan 4.420 nan 0.000 0.216 29 P C 1.753 179.047 177.300 -0.009 0.000 1.157 29 P CA 1.935 65.025 63.100 -0.015 0.000 0.880 29 P CB -0.407 31.277 31.700 -0.026 0.000 0.791 30 V N -0.798 119.104 119.914 -0.020 0.000 2.407 30 V HA -0.204 3.916 4.120 0.000 0.000 0.248 30 V C 2.506 178.607 176.094 0.013 0.000 1.055 30 V CA 1.786 64.079 62.300 -0.012 0.000 1.049 30 V CB -1.067 30.739 31.823 -0.028 0.000 0.662 30 V HN -0.085 nan 8.190 nan 0.000 0.455 31 M N -0.447 119.176 119.600 0.037 0.000 2.117 31 M HA -0.096 4.384 4.480 0.000 0.000 0.262 31 M C 2.159 178.488 176.300 0.049 0.000 1.065 31 M CA 1.960 57.304 55.300 0.073 0.000 1.114 31 M CB -1.103 31.568 32.600 0.119 0.000 1.361 31 M HN 0.328 nan 8.290 nan 0.000 0.408 32 I N -0.033 120.558 120.570 0.036 0.000 2.264 32 I HA -0.302 3.868 4.170 0.000 0.000 0.248 32 I C 2.410 178.540 176.117 0.022 0.000 1.111 32 I CA 0.699 62.015 61.300 0.028 0.000 1.382 32 I CB -0.552 37.461 38.000 0.022 0.000 1.060 32 I HN 0.211 nan 8.210 nan 0.000 0.418 33 L N 0.948 122.181 121.223 0.017 0.000 1.943 33 L HA -0.222 4.119 4.340 0.000 0.000 0.215 33 L C 2.350 179.229 176.870 0.015 0.000 1.074 33 L CA 1.892 56.741 54.840 0.014 0.000 0.759 33 L CB -0.726 41.338 42.059 0.008 0.000 0.888 33 L HN 0.075 nan 8.230 nan 0.000 0.433 34 L N -1.233 119.996 121.223 0.010 0.000 1.950 34 L HA -0.347 3.993 4.340 0.000 0.000 0.233 34 L C 2.396 179.263 176.870 -0.006 0.000 1.090 34 L CA 2.172 57.009 54.840 -0.004 0.000 0.809 34 L CB -0.898 41.155 42.059 -0.010 0.000 0.905 34 L HN 0.193 nan 8.230 nan 0.000 0.439 35 V N -0.195 119.723 119.914 0.007 0.000 2.287 35 V HA -0.249 3.871 4.120 0.000 0.000 0.248 35 V C 2.266 178.368 176.094 0.013 0.000 1.053 35 V CA 2.167 64.472 62.300 0.008 0.000 1.027 35 V CB -1.031 30.809 31.823 0.029 0.000 0.646 35 V HN 0.690 nan 8.190 nan 0.000 0.447 36 G N -2.001 106.811 108.800 0.020 0.000 2.777 36 G HA2 0.137 4.097 3.960 0.000 0.000 0.211 36 G HA3 0.137 4.097 3.960 0.000 0.000 0.211 36 G C 1.256 176.170 174.900 0.024 0.000 1.149 36 G CA 0.400 45.513 45.100 0.021 0.000 0.785 36 G HN 0.502 nan 8.290 nan 0.000 0.536 37 I N -1.079 119.506 120.570 0.026 0.000 3.669 37 I HA 0.195 4.365 4.170 0.000 0.000 0.255 37 I C 2.250 178.396 176.117 0.048 0.000 1.144 37 I CA -0.125 61.194 61.300 0.033 0.000 1.447 37 I CB -0.190 37.827 38.000 0.028 0.000 1.622 37 I HN -0.068 nan 8.210 nan 0.000 0.435 38 L N 0.873 122.127 121.223 0.051 0.000 1.970 38 L HA -0.228 4.112 4.340 0.000 0.000 0.212 38 L C 2.651 179.601 176.870 0.133 0.000 1.071 38 L CA 1.340 56.235 54.840 0.093 0.000 0.751 38 L CB -0.691 41.419 42.059 0.085 0.000 0.889 38 L HN 0.307 nan 8.230 nan 0.000 0.432 39 L N 1.512 122.756 121.223 0.036 0.000 1.956 39 L HA -0.133 4.207 4.340 0.000 0.000 0.216 39 L C -0.377 176.545 176.870 0.086 0.000 1.073 39 L CA 2.271 57.099 54.840 -0.020 0.000 0.762 39 L CB -1.888 40.113 42.059 -0.097 0.000 0.889 39 L HN 0.113 nan 8.230 nan 0.000 0.433 40 P HA -0.162 nan 4.420 nan 0.000 0.229 40 P C 1.301 178.652 177.300 0.085 0.000 1.150 40 P CA 1.422 64.564 63.100 0.069 0.000 0.765 40 P CB -0.019 31.709 31.700 0.046 0.000 0.783 41 L N -2.111 119.176 121.223 0.108 0.000 2.906 41 L HA 0.341 4.681 4.340 0.000 0.000 0.255 41 L C 1.497 178.441 176.870 0.124 0.000 1.166 41 L CA 0.319 55.216 54.840 0.094 0.000 0.977 41 L CB -0.416 41.685 42.059 0.070 0.000 1.313 41 L HN 0.012 nan 8.230 nan 0.000 0.549 42 G N 1.299 110.241 108.800 0.237 0.000 2.225 42 G HA2 -0.317 3.643 3.960 0.000 0.000 0.272 42 G HA3 -0.317 3.643 3.960 0.000 0.000 0.272 42 G C 0.582 175.524 174.900 0.070 0.000 0.996 42 G CA 0.298 45.560 45.100 0.269 0.000 0.710 42 G HN 0.374 nan 8.290 nan 0.000 0.522 43 L N 0.268 121.592 121.223 0.168 0.000 2.650 43 L HA 0.457 4.797 4.340 0.000 0.000 0.239 43 L C 0.557 177.520 176.870 0.155 0.000 1.412 43 L CA -0.253 54.635 54.840 0.081 0.000 1.219 43 L CB -1.002 41.103 42.059 0.077 0.000 1.534 43 L HN 0.391 nan 8.230 nan 0.000 0.430 44 F N -0.848 119.101 119.950 -0.002 0.000 2.601 44 F HA 0.729 5.256 4.527 0.000 0.000 0.309 44 F C -2.632 173.164 175.800 -0.006 0.000 1.089 44 F CA -2.782 55.214 58.000 -0.006 0.000 0.940 44 F CB 0.485 39.481 39.000 -0.007 0.000 1.273 44 F HN -0.146 nan 8.300 nan 0.000 0.450 45 P HA 0.204 nan 4.420 nan 0.000 0.263 45 P C 0.761 178.024 177.300 -0.062 0.000 1.195 45 P CA 1.097 64.164 63.100 -0.055 0.000 0.762 45 P CB 0.653 32.369 31.700 0.028 0.000 0.799 46 G N 5.230 113.938 108.800 -0.154 0.000 2.700 46 G HA2 -0.357 3.603 3.960 0.000 0.000 0.350 46 G HA3 -0.357 3.603 3.960 0.000 0.000 0.350 46 G C 0.443 175.353 174.900 0.016 0.000 1.250 46 G CA 1.093 46.141 45.100 -0.086 0.000 0.978 46 G HN 0.714 nan 8.290 nan 0.000 0.551 47 D N 1.011 121.510 120.400 0.165 0.000 2.424 47 D HA 0.577 5.217 4.640 0.000 0.000 0.220 47 D C 1.910 178.395 176.300 0.308 0.000 1.150 47 D CA 1.281 55.448 54.000 0.278 0.000 0.831 47 D CB -0.309 40.581 40.800 0.151 0.000 0.981 47 D HN 0.785 nan 8.370 nan 0.000 0.500 48 A N 0.571 123.615 122.820 0.373 0.000 1.986 48 A HA -0.074 4.246 4.320 0.000 0.000 0.220 48 A C 1.700 179.256 177.584 -0.046 0.000 1.171 48 A CA 0.847 52.989 52.037 0.175 0.000 0.640 48 A CB -0.462 18.669 19.000 0.219 0.000 0.811 48 A HN 0.404 nan 8.150 nan 0.000 0.451 49 L N 0.900 121.928 121.223 -0.326 0.000 3.073 49 L HA 0.181 4.521 4.340 0.000 0.000 0.242 49 L C 0.457 177.178 176.870 -0.248 0.000 1.317 49 L CA -0.208 54.258 54.840 -0.624 0.000 1.081 49 L CB -0.157 41.027 42.059 -1.459 0.000 1.456 49 L HN 0.428 nan 8.230 nan 0.000 0.525 50 S N -2.394 113.302 115.700 -0.006 0.000 2.651 50 S HA 0.230 4.700 4.470 0.000 0.000 0.291 50 S C 0.943 175.604 174.600 0.103 0.000 1.141 50 S CA -0.553 57.709 58.200 0.102 0.000 1.027 50 S CB 1.574 64.870 63.200 0.160 0.000 1.043 50 S HN 0.270 nan 8.310 nan 0.000 0.530 51 Y N 1.660 121.982 120.300 0.037 0.000 1.967 51 Y HA -0.304 4.247 4.550 0.000 0.000 0.260 51 Y C 2.301 178.228 175.900 0.045 0.000 1.181 51 Y CA 2.726 60.849 58.100 0.037 0.000 1.097 51 Y CB -0.708 37.775 38.460 0.037 0.000 0.934 51 Y HN 0.910 nan 8.280 nan 0.000 0.492 52 E N -0.556 119.795 120.200 0.251 0.000 2.219 52 E HA -0.297 4.053 4.350 0.000 0.000 0.198 52 E C 2.302 178.924 176.600 0.038 0.000 0.998 52 E CA 1.359 57.844 56.400 0.141 0.000 0.818 52 E CB -0.222 29.586 29.700 0.181 0.000 0.741 52 E HN 0.437 nan 8.360 nan 0.000 0.477 53 R N 0.420 120.944 120.500 0.039 0.000 2.066 53 R HA -0.064 4.276 4.340 0.000 0.000 0.224 53 R C 2.262 178.579 176.300 0.028 0.000 1.122 53 R CA 0.686 56.806 56.100 0.032 0.000 0.974 53 R CB -0.079 30.238 30.300 0.030 0.000 0.871 53 R HN -0.037 nan 8.270 nan 0.000 0.435 54 V N 1.274 121.179 119.914 -0.015 0.000 2.261 54 V HA -0.244 3.876 4.120 0.000 0.000 0.246 54 V C 2.223 178.315 176.094 -0.003 0.000 1.047 54 V CA 1.784 64.093 62.300 0.016 0.000 1.015 54 V CB -0.583 31.208 31.823 -0.053 0.000 0.642 54 V HN 0.330 nan 8.190 nan 0.000 0.446 55 L N 0.879 121.985 121.223 -0.196 0.000 1.989 55 L HA -0.121 4.219 4.340 0.000 0.000 0.211 55 L C 2.502 179.325 176.870 -0.078 0.000 1.071 55 L CA 2.434 57.129 54.840 -0.242 0.000 0.749 55 L CB -1.004 40.742 42.059 -0.522 0.000 0.890 55 L HN 0.239 nan 8.230 nan 0.000 0.431 56 A N -1.074 121.733 122.820 -0.021 0.000 1.986 56 A HA -0.300 4.020 4.320 0.000 0.000 0.220 56 A C 2.226 179.866 177.584 0.094 0.000 1.171 56 A CA 2.192 54.253 52.037 0.041 0.000 0.640 56 A CB -1.142 17.895 19.000 0.061 0.000 0.811 56 A HN 0.606 nan 8.150 nan 0.000 0.451 57 F N 0.644 120.577 119.950 -0.029 0.000 2.094 57 F HA 0.174 4.701 4.527 0.000 0.000 0.291 57 F C 2.499 178.304 175.800 0.009 0.000 1.109 57 F CA 0.928 58.922 58.000 -0.010 0.000 1.221 57 F CB -0.877 38.111 39.000 -0.021 0.000 1.014 57 F HN 0.217 nan 8.300 nan 0.000 0.473 58 A N 0.269 122.940 122.820 -0.248 0.000 1.986 58 A HA -0.274 4.046 4.320 0.000 0.000 0.220 58 A C 2.088 179.541 177.584 -0.219 0.000 1.171 58 A CA 2.117 53.965 52.037 -0.315 0.000 0.640 58 A CB -0.950 17.974 19.000 -0.127 0.000 0.811 58 A HN 0.699 nan 8.150 nan 0.000 0.451 59 Q N 0.400 120.126 119.800 -0.124 0.000 2.378 59 Q HA 0.013 4.353 4.340 0.000 0.000 0.205 59 Q C 0.848 176.824 176.000 -0.040 0.000 0.954 59 Q CA 0.518 56.283 55.803 -0.063 0.000 0.901 59 Q CB -0.114 28.608 28.738 -0.026 0.000 0.981 59 Q HN 0.776 nan 8.270 nan 0.000 0.483 60 S N -0.394 115.268 115.700 -0.063 0.000 2.580 60 S HA 0.053 4.523 4.470 0.000 0.000 0.274 60 S C 0.656 175.270 174.600 0.025 0.000 1.329 60 S CA -0.812 57.395 58.200 0.012 0.000 1.036 60 S CB 0.727 63.958 63.200 0.052 0.000 0.919 60 S HN 0.232 nan 8.310 nan 0.000 0.515 61 F N 2.778 122.704 119.950 -0.040 0.000 2.032 61 F HA -0.228 4.299 4.527 0.000 0.000 0.297 61 F C 1.972 177.758 175.800 -0.023 0.000 1.125 61 F CA 1.892 59.873 58.000 -0.030 0.000 1.202 61 F CB -0.713 38.282 39.000 -0.007 0.000 0.958 61 F HN 0.766 nan 8.300 nan 0.000 0.491 62 I N 0.078 120.553 120.570 -0.159 0.000 2.145 62 I HA -0.279 3.891 4.170 0.000 0.000 0.244 62 I C 2.408 178.430 176.117 -0.159 0.000 1.075 62 I CA 2.165 63.340 61.300 -0.207 0.000 1.332 62 I CB -1.104 36.910 38.000 0.023 0.000 1.033 62 I HN 0.316 nan 8.210 nan 0.000 0.410 63 G N 0.313 108.939 108.800 -0.290 0.000 2.432 63 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 63 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 63 G C 1.690 176.366 174.900 -0.373 0.000 1.135 63 G CA 0.591 45.238 45.100 -0.755 0.000 0.767 63 G HN 0.408 nan 8.290 nan 0.000 0.550 64 R N -0.260 120.086 120.500 -0.258 0.000 2.062 64 R HA 0.016 4.356 4.340 0.000 0.000 0.231 64 R C 2.648 178.887 176.300 -0.102 0.000 1.136 64 R CA 1.152 57.159 56.100 -0.155 0.000 0.948 64 R CB -0.676 29.560 30.300 -0.106 0.000 0.845 64 R HN 0.256 nan 8.270 nan 0.000 0.430 65 V N 1.004 120.814 119.914 -0.174 0.000 2.343 65 V HA -0.249 3.871 4.120 0.000 0.000 0.247 65 V C 1.994 178.106 176.094 0.030 0.000 1.051 65 V CA 1.758 63.996 62.300 -0.103 0.000 1.036 65 V CB -0.563 31.107 31.823 -0.256 0.000 0.654 65 V HN 0.226 nan 8.190 nan 0.000 0.451 66 F N 0.201 120.120 119.950 -0.051 0.000 2.171 66 F HA -0.132 4.395 4.527 0.000 0.000 0.300 66 F C 1.959 177.810 175.800 0.085 0.000 1.090 66 F CA 1.572 59.625 58.000 0.088 0.000 1.293 66 F CB -0.161 38.952 39.000 0.188 0.000 1.013 66 F HN 0.035 nan 8.300 nan 0.000 0.486 67 L N -1.279 119.881 121.223 -0.104 0.000 2.179 67 L HA -0.131 4.209 4.340 0.000 0.000 0.208 67 L C 2.279 179.057 176.870 -0.152 0.000 1.096 67 L CA 0.605 55.345 54.840 -0.167 0.000 0.779 67 L CB -0.715 41.326 42.059 -0.030 0.000 0.922 67 L HN 0.203 nan 8.230 nan 0.000 0.443 68 F N 1.008 120.818 119.950 -0.234 0.000 2.031 68 F HA -0.223 4.304 4.527 0.000 0.000 0.295 68 F C 2.176 177.790 175.800 -0.310 0.000 1.133 68 F CA 1.614 59.489 58.000 -0.210 0.000 1.188 68 F CB -0.450 38.452 39.000 -0.164 0.000 0.974 68 F HN -0.159 nan 8.300 nan 0.000 0.473 69 L N -0.375 120.549 121.223 -0.498 0.000 1.990 69 L HA -0.288 4.052 4.340 0.000 0.000 0.213 69 L C 2.546 178.770 176.870 -1.075 0.000 1.072 69 L CA 1.887 56.184 54.840 -0.905 0.000 0.755 69 L CB -0.840 40.581 42.059 -1.063 0.000 0.889 69 L HN 0.295 nan 8.230 nan 0.000 0.432 70 M N -0.443 118.656 119.600 -0.835 0.000 2.346 70 M HA -0.167 4.313 4.480 0.000 0.000 0.263 70 M C 1.771 177.911 176.300 -0.267 0.000 1.064 70 M CA 1.743 56.813 55.300 -0.383 0.000 1.083 70 M CB -0.267 32.083 32.600 -0.417 0.000 1.399 70 M HN 0.163 nan 8.290 nan 0.000 0.435 71 I N -2.524 117.841 120.570 -0.342 0.000 2.685 71 I HA -0.095 4.075 4.170 0.000 0.000 0.251 71 I C 1.897 177.843 176.117 -0.286 0.000 1.102 71 I CA 0.263 61.419 61.300 -0.241 0.000 1.442 71 I CB -0.327 37.561 38.000 -0.187 0.000 1.194 71 I HN -0.039 nan 8.210 nan 0.000 0.448 72 V N 1.682 121.335 119.914 -0.436 0.000 2.244 72 V HA -0.255 3.865 4.120 0.000 0.000 0.244 72 V C 2.487 178.478 176.094 -0.172 0.000 1.042 72 V CA 1.660 63.739 62.300 -0.368 0.000 1.006 72 V CB -0.692 30.766 31.823 -0.609 0.000 0.641 72 V HN 0.319 nan 8.190 nan 0.000 0.446 73 L N -0.048 121.000 121.223 -0.291 0.000 2.034 73 L HA -0.210 4.130 4.340 0.000 0.000 0.217 73 L C 0.142 177.002 176.870 -0.017 0.000 1.077 73 L CA 2.163 56.909 54.840 -0.157 0.000 0.769 73 L CB -2.109 39.699 42.059 -0.417 0.000 0.890 73 L HN 0.370 nan 8.230 nan 0.000 0.435 74 P HA -0.161 nan 4.420 nan 0.000 0.218 74 P C 1.987 179.300 177.300 0.020 0.000 1.149 74 P CA 1.253 64.368 63.100 0.026 0.000 0.817 74 P CB 0.102 31.818 31.700 0.026 0.000 0.785 75 L N -2.564 118.623 121.223 -0.061 0.000 2.027 75 L HA -0.133 4.207 4.340 0.000 0.000 0.206 75 L C 2.334 179.154 176.870 -0.083 0.000 1.074 75 L CA 1.651 56.409 54.840 -0.137 0.000 0.745 75 L CB -0.794 41.082 42.059 -0.305 0.000 0.898 75 L HN 0.053 nan 8.230 nan 0.000 0.433 76 W N -1.066 120.243 121.300 0.015 0.000 2.363 76 W HA -0.259 4.401 4.660 0.000 0.000 0.296 76 W C 2.892 179.519 176.519 0.180 0.000 1.212 76 W CA 0.879 58.278 57.345 0.090 0.000 1.260 76 W CB -0.565 28.931 29.460 0.060 0.000 1.131 76 W HN 0.325 nan 8.180 nan 0.000 0.530 77 C N 0.050 119.566 119.300 0.360 0.000 2.476 77 C HA 0.074 4.534 4.460 0.000 0.000 0.278 77 C C 2.849 178.073 174.990 0.390 0.000 1.274 77 C CA 1.680 60.949 59.018 0.418 0.000 1.713 77 C CB -1.383 26.466 27.740 0.182 0.000 2.039 77 C HN 0.377 nan 8.230 nan 0.000 0.484 78 G N 0.374 109.294 108.800 0.199 0.000 2.421 78 G HA2 -0.022 3.938 3.960 0.000 0.000 0.217 78 G HA3 -0.022 3.938 3.960 0.000 0.000 0.217 78 G C 1.655 176.586 174.900 0.051 0.000 1.143 78 G CA 0.831 46.003 45.100 0.120 0.000 0.784 78 G HN 0.590 nan 8.290 nan 0.000 0.541 79 L N -0.594 120.644 121.223 0.024 0.000 2.131 79 L HA 0.022 4.362 4.340 0.000 0.000 0.206 79 L C 2.566 179.328 176.870 -0.180 0.000 1.087 79 L CA 1.068 55.858 54.840 -0.083 0.000 0.767 79 L CB -0.437 41.553 42.059 -0.115 0.000 0.917 79 L HN 0.273 nan 8.230 nan 0.000 0.441 80 H N 0.925 119.949 119.070 -0.076 0.000 2.319 80 H HA -0.176 4.381 4.556 0.000 0.000 0.297 80 H C 2.361 177.656 175.328 -0.056 0.000 1.097 80 H CA 1.917 57.951 56.048 -0.024 0.000 1.285 80 H CB 0.099 29.985 29.762 0.207 0.000 1.368 80 H HN 0.100 nan 8.280 nan 0.000 0.495 81 R N -0.615 119.863 120.500 -0.036 0.000 2.120 81 R HA -0.086 4.254 4.340 0.000 0.000 0.234 81 R C 2.448 178.633 176.300 -0.193 0.000 1.123 81 R CA 1.565 57.602 56.100 -0.105 0.000 0.975 81 R CB -0.161 30.173 30.300 0.056 0.000 0.866 81 R HN 0.424 nan 8.270 nan 0.000 0.446 82 M N -0.671 118.755 119.600 -0.290 0.000 2.288 82 M HA -0.105 4.375 4.480 0.000 0.000 0.266 82 M C 2.137 177.992 176.300 -0.742 0.000 1.072 82 M CA 1.169 56.216 55.300 -0.421 0.000 1.132 82 M CB -0.210 32.163 32.600 -0.378 0.000 1.386 82 M HN 0.177 nan 8.290 nan 0.000 0.432 83 H N 0.203 118.606 119.070 -1.112 0.000 2.270 83 H HA -0.158 4.398 4.556 0.000 0.000 0.299 83 H C 1.913 176.884 175.328 -0.596 0.000 1.077 83 H CA 2.017 57.393 56.048 -1.120 0.000 1.294 83 H CB -0.383 28.810 29.762 -0.947 0.000 1.371 83 H HN 0.344 nan 8.280 nan 0.000 0.491 84 H N -0.290 118.453 119.070 -0.545 0.000 2.421 84 H HA -0.018 4.538 4.556 0.000 0.000 0.298 84 H C 2.230 177.404 175.328 -0.257 0.000 1.087 84 H CA 1.083 56.858 56.048 -0.455 0.000 1.330 84 H CB -0.453 29.046 29.762 -0.437 0.000 1.388 84 H HN 0.537 nan 8.280 nan 0.000 0.526 85 A N 1.325 124.061 122.820 -0.141 0.000 1.940 85 A HA -0.196 4.124 4.320 0.000 0.000 0.219 85 A C 2.444 179.999 177.584 -0.049 0.000 1.176 85 A CA 1.585 53.574 52.037 -0.081 0.000 0.631 85 A CB -0.362 18.577 19.000 -0.101 0.000 0.814 85 A HN 0.163 nan 8.150 nan 0.000 0.446 86 M N -0.823 118.727 119.600 -0.084 0.000 2.080 86 M HA -0.149 4.331 4.480 0.000 0.000 0.260 86 M C 2.119 178.434 176.300 0.026 0.000 1.068 86 M CA 1.849 57.146 55.300 -0.004 0.000 1.109 86 M CB -1.887 30.741 32.600 0.045 0.000 1.342 86 M HN 0.672 nan 8.290 nan 0.000 0.405 87 H N 1.041 120.055 119.070 -0.094 0.000 2.290 87 H HA -0.163 4.393 4.556 0.000 0.000 0.298 87 H C 1.167 176.483 175.328 -0.021 0.000 1.087 87 H CA 2.103 58.115 56.048 -0.059 0.000 1.291 87 H CB -0.142 29.553 29.762 -0.111 0.000 1.369 87 H HN 0.284 nan 8.280 nan 0.000 0.492 88 D N 0.408 120.926 120.400 0.196 0.000 2.265 88 D HA -0.102 4.538 4.640 0.000 0.000 0.208 88 D C 2.163 178.491 176.300 0.047 0.000 0.977 88 D CA 0.513 54.589 54.000 0.127 0.000 0.871 88 D CB -0.121 40.719 40.800 0.067 0.000 0.925 88 D HN 0.387 nan 8.370 nan 0.000 0.485 89 L N -0.206 121.030 121.223 0.023 0.000 2.607 89 L HA 0.117 4.457 4.340 0.000 0.000 0.228 89 L C 0.128 176.991 176.870 -0.011 0.000 1.123 89 L CA -0.016 54.827 54.840 0.004 0.000 0.890 89 L CB 0.063 42.125 42.059 0.004 0.000 1.103 89 L HN -0.136 nan 8.230 nan 0.000 0.468 90 K N 1.233 121.619 120.400 -0.024 0.000 3.393 90 K HA -0.160 4.160 4.320 0.000 0.000 0.272 90 K C -0.544 176.055 176.600 -0.003 0.000 1.004 90 K CA 0.534 56.810 56.287 -0.018 0.000 0.764 90 K CB -1.699 30.787 32.500 -0.023 0.000 1.373 90 K HN 0.278 nan 8.250 nan 0.000 0.458 91 I N 1.852 122.456 120.570 0.057 0.000 2.420 91 I HA 0.130 4.300 4.170 0.000 0.000 0.282 91 I C 0.491 176.723 176.117 0.193 0.000 1.019 91 I CA -0.681 60.651 61.300 0.054 0.000 1.130 91 I CB 0.864 38.893 38.000 0.048 0.000 1.262 91 I HN 0.187 nan 8.210 nan 0.000 0.454 92 H N 5.563 124.634 119.070 0.002 0.000 2.878 92 H HA 0.336 4.892 4.556 0.000 0.000 0.290 92 H C -0.620 174.734 175.328 0.044 0.000 1.065 92 H CA -0.659 55.400 56.048 0.018 0.000 1.477 92 H CB 1.177 30.943 29.762 0.006 0.000 1.484 92 H HN 0.209 nan 8.280 nan 0.000 0.504 93 V N 6.592 126.619 119.914 0.188 0.000 2.482 93 V HA 0.159 4.279 4.120 0.000 0.000 0.295 93 V C -1.787 174.384 176.094 0.129 0.000 1.026 93 V CA -1.679 60.710 62.300 0.148 0.000 0.856 93 V CB 1.784 33.720 31.823 0.189 0.000 1.001 93 V HN 0.772 nan 8.190 nan 0.000 0.424 94 P HA 0.122 nan 4.420 nan 0.000 0.268 94 P C 0.567 177.925 177.300 0.097 0.000 1.208 94 P CA 0.656 63.803 63.100 0.078 0.000 0.777 94 P CB 0.759 32.485 31.700 0.042 0.000 0.875 95 A N 1.883 124.788 122.820 0.141 0.000 2.739 95 A HA -0.255 4.065 4.320 0.000 0.000 0.295 95 A C 1.876 179.614 177.584 0.256 0.000 1.477 95 A CA 1.762 53.955 52.037 0.261 0.000 0.931 95 A CB -2.325 16.795 19.000 0.199 0.000 0.959 95 A HN 0.851 nan 8.150 nan 0.000 0.555 96 G N -0.088 108.824 108.800 0.186 0.000 2.783 96 G HA2 -0.450 3.510 3.960 0.000 0.000 0.225 96 G HA3 -0.450 3.510 3.960 0.000 0.000 0.225 96 G C 1.487 176.344 174.900 -0.070 0.000 1.191 96 G CA 1.500 46.700 45.100 0.166 0.000 0.774 96 G HN 0.719 nan 8.290 nan 0.000 0.632 97 K N -0.152 120.184 120.400 -0.107 0.000 2.032 97 K HA -0.232 4.088 4.320 0.000 0.000 0.218 97 K C 2.218 178.762 176.600 -0.094 0.000 1.054 97 K CA 2.082 58.276 56.287 -0.154 0.000 0.941 97 K CB -0.584 31.877 32.500 -0.065 0.000 0.720 97 K HN 0.611 nan 8.250 nan 0.000 0.449 98 W N 0.927 122.246 121.300 0.033 0.000 2.335 98 W HA -0.195 4.465 4.660 -0.000 0.000 0.311 98 W C 2.351 178.821 176.519 -0.082 0.000 1.213 98 W CA 0.697 58.052 57.345 0.017 0.000 1.274 98 W CB -0.969 28.498 29.460 0.011 0.000 1.148 98 W HN -0.151 nan 8.180 nan 0.000 0.498 99 V N 0.261 120.188 119.914 0.022 0.000 2.214 99 V HA -0.346 3.774 4.120 0.000 0.000 0.244 99 V C 1.897 177.753 176.094 -0.395 0.000 1.045 99 V CA 2.038 64.186 62.300 -0.254 0.000 0.993 99 V CB -1.324 30.197 31.823 -0.504 0.000 0.633 99 V HN 0.060 nan 8.190 nan 0.000 0.449 100 F N -0.800 118.971 119.950 -0.299 0.000 2.069 100 F HA -0.218 4.309 4.527 0.000 0.000 0.298 100 F C 2.408 177.915 175.800 -0.488 0.000 1.113 100 F CA 2.237 59.969 58.000 -0.447 0.000 1.214 100 F CB -0.983 37.630 39.000 -0.645 0.000 0.978 100 F HN 0.095 nan 8.300 nan 0.000 0.474 101 Y N 0.036 120.264 120.300 -0.121 0.000 2.274 101 Y HA -0.111 4.440 4.550 0.000 0.000 0.290 101 Y C 2.605 178.466 175.900 -0.066 0.000 1.145 101 Y CA 0.754 58.785 58.100 -0.115 0.000 1.203 101 Y CB -1.154 37.159 38.460 -0.246 0.000 0.984 101 Y HN 0.066 nan 8.280 nan 0.000 0.533 102 G N 0.232 109.074 108.800 0.070 0.000 2.453 102 G HA2 -0.278 3.682 3.960 0.000 0.000 0.215 102 G HA3 -0.278 3.682 3.960 0.000 0.000 0.215 102 G C 1.590 176.476 174.900 -0.025 0.000 1.201 102 G CA 1.042 46.198 45.100 0.094 0.000 0.784 102 G HN 0.306 nan 8.290 nan 0.000 0.545 103 L N 1.649 122.806 121.223 -0.111 0.000 2.021 103 L HA -0.065 4.275 4.340 0.000 0.000 0.215 103 L C 3.091 179.820 176.870 -0.235 0.000 1.074 103 L CA 2.350 57.097 54.840 -0.156 0.000 0.760 103 L CB -0.929 41.015 42.059 -0.192 0.000 0.889 103 L HN 0.285 nan 8.230 nan 0.000 0.433 104 A N -0.431 122.156 122.820 -0.388 0.000 1.849 104 A HA -0.217 4.103 4.320 0.000 0.000 0.217 104 A C 2.488 179.694 177.584 -0.629 0.000 1.202 104 A CA 2.627 54.183 52.037 -0.801 0.000 0.629 104 A CB -1.498 16.584 19.000 -1.529 0.000 0.834 104 A HN 0.632 nan 8.150 nan 0.000 0.447 105 A N -0.366 122.280 122.820 -0.290 0.000 1.948 105 A HA -0.159 4.161 4.320 0.000 0.000 0.220 105 A C 2.158 179.786 177.584 0.073 0.000 1.177 105 A CA 1.738 53.865 52.037 0.149 0.000 0.636 105 A CB -0.700 18.491 19.000 0.320 0.000 0.815 105 A HN 0.551 nan 8.150 nan 0.000 0.449 106 I N -0.567 120.004 120.570 0.001 0.000 2.142 106 I HA -0.282 3.888 4.170 0.000 0.000 0.240 106 I C 2.439 178.550 176.117 -0.011 0.000 1.078 106 I CA 1.418 62.722 61.300 0.007 0.000 1.343 106 I CB -0.414 37.576 38.000 -0.017 0.000 1.046 106 I HN 0.311 nan 8.210 nan 0.000 0.405 107 L N 0.016 121.195 121.223 -0.074 0.000 2.042 107 L HA -0.220 4.120 4.340 0.000 0.000 0.210 107 L C 2.647 179.496 176.870 -0.036 0.000 1.076 107 L CA 1.624 56.417 54.840 -0.079 0.000 0.749 107 L CB -1.088 40.882 42.059 -0.148 0.000 0.893 107 L HN 0.284 nan 8.230 nan 0.000 0.432 108 T N -0.440 114.092 114.554 -0.035 0.000 2.665 108 T HA -0.188 4.163 4.350 0.000 0.000 0.268 108 T C 1.989 176.810 174.700 0.202 0.000 1.035 108 T CA 1.581 63.742 62.100 0.102 0.000 1.151 108 T CB -0.369 68.659 68.868 0.268 0.000 0.862 108 T HN 0.076 nan 8.240 nan 0.000 0.438 109 V N 1.060 121.060 119.914 0.144 0.000 2.237 109 V HA -0.169 3.951 4.120 0.000 0.000 0.245 109 V C 2.684 178.836 176.094 0.096 0.000 1.046 109 V CA 1.393 63.767 62.300 0.125 0.000 1.007 109 V CB -0.929 30.948 31.823 0.091 0.000 0.638 109 V HN 0.294 nan 8.190 nan 0.000 0.445 110 V N 0.113 120.065 119.914 0.062 0.000 2.250 110 V HA -0.378 3.742 4.120 0.000 0.000 0.253 110 V C 2.614 178.745 176.094 0.062 0.000 1.065 110 V CA 2.933 65.258 62.300 0.043 0.000 1.039 110 V CB -1.151 30.682 31.823 0.017 0.000 0.647 110 V HN 0.657 nan 8.190 nan 0.000 0.446 111 T N 0.116 114.722 114.554 0.088 0.000 2.684 111 T HA -0.226 4.124 4.350 0.000 0.000 0.267 111 T C 1.855 176.668 174.700 0.189 0.000 1.036 111 T CA 1.904 64.083 62.100 0.132 0.000 1.148 111 T CB -0.424 68.523 68.868 0.131 0.000 0.863 111 T HN 0.311 nan 8.240 nan 0.000 0.436 112 L N 1.077 122.438 121.223 0.230 0.000 2.013 112 L HA -0.074 4.266 4.340 0.000 0.000 0.212 112 L C 2.158 179.017 176.870 -0.017 0.000 1.073 112 L CA 1.614 56.477 54.840 0.039 0.000 0.753 112 L CB -0.721 41.348 42.059 0.018 0.000 0.890 112 L HN 0.306 nan 8.230 nan 0.000 0.432 113 I N -0.733 119.848 120.570 0.018 0.000 2.142 113 I HA -0.247 3.923 4.170 0.000 0.000 0.240 113 I C 2.522 178.641 176.117 0.002 0.000 1.078 113 I CA 1.387 62.689 61.300 0.004 0.000 1.343 113 I CB -1.206 36.803 38.000 0.015 0.000 1.046 113 I HN 0.440 nan 8.210 nan 0.000 0.405 114 G N 0.171 108.982 108.800 0.019 0.000 2.476 114 G HA2 -0.270 3.691 3.960 0.000 0.000 0.218 114 G HA3 -0.270 3.691 3.960 0.000 0.000 0.218 114 G C 1.753 176.655 174.900 0.003 0.000 1.164 114 G CA 1.134 46.243 45.100 0.015 0.000 0.768 114 G HN 0.325 nan 8.290 nan 0.000 0.560 115 V N 1.356 121.271 119.914 0.002 0.000 3.041 115 V HA -0.020 4.100 4.120 0.000 0.000 0.260 115 V C 2.372 178.438 176.094 -0.048 0.000 1.105 115 V CA 1.465 63.750 62.300 -0.025 0.000 1.125 115 V CB 0.085 31.897 31.823 -0.018 0.000 0.730 115 V HN 0.350 nan 8.190 nan 0.000 0.479 116 V N -0.474 119.410 119.914 -0.050 0.000 3.416 116 V HA 0.226 4.346 4.120 0.000 0.000 0.334 116 V C 1.287 177.368 176.094 -0.022 0.000 1.271 116 V CA 1.022 63.296 62.300 -0.044 0.000 1.274 116 V CB -1.228 30.563 31.823 -0.053 0.000 1.153 116 V HN 0.653 nan 8.190 nan 0.000 0.433 117 T N -1.930 112.614 114.554 -0.016 0.000 3.016 117 T HA 0.459 4.809 4.350 0.000 0.000 0.271 117 T C 0.508 175.207 174.700 -0.002 0.000 0.968 117 T CA 0.183 62.279 62.100 -0.006 0.000 0.891 117 T CB 0.006 68.874 68.868 -0.001 0.000 1.149 117 T HN 0.560 nan 8.240 nan 0.000 0.524 118 I N 0.000 120.565 120.570 -0.008 0.000 2.984 118 I HA 0.000 4.170 4.170 0.000 0.000 0.288 118 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 118 I CB 0.000 37.991 38.000 -0.016 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494