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 2erb_1_B DATA FIRST_RESID 3 DATA SEQUENCE TPRRDAEYPP PELLEALKPL HDIcLGKTGV TEEAIKKFSD EEIHEDEKLK DATA SEQUENCE cYMNcLFHEA KVVDDNGDVH LEKLHDSLPS SMHDIAMHMG KRcLYPEGET DATA SEQUENCE LcDKAFWLHK cWKQSDPKHY FLV 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.693 174.700 -0.012 0.000 1.109 3 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 3 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 4 P HA 0.277 nan 4.420 nan 0.000 0.271 4 P C -0.592 176.698 177.300 -0.017 0.000 1.218 4 P CA -0.603 62.505 63.100 0.013 0.000 0.780 4 P CB 0.955 32.702 31.700 0.078 0.000 0.901 5 R N 3.165 123.623 120.500 -0.070 0.000 2.248 5 R HA 0.193 4.533 4.340 0.001 0.000 0.328 5 R C -0.346 176.000 176.300 0.076 0.000 1.067 5 R CA -0.344 55.723 56.100 -0.055 0.000 0.924 5 R CB 0.256 30.418 30.300 -0.230 0.000 1.013 5 R HN 0.367 nan 8.270 nan 0.000 0.454 6 R N 4.248 124.774 120.500 0.043 0.000 2.625 6 R HA 0.213 4.553 4.340 0.001 0.000 0.286 6 R C -1.380 174.928 176.300 0.013 0.000 1.406 6 R CA -0.768 55.348 56.100 0.026 0.000 1.052 6 R CB 1.163 31.469 30.300 0.010 0.000 1.203 6 R HN 0.862 nan 8.270 nan 0.000 0.502 7 D N -0.176 120.235 120.400 0.019 0.000 2.812 7 D HA 0.355 4.996 4.640 0.001 0.000 0.318 7 D C 0.701 176.998 176.300 -0.005 0.000 1.234 7 D CA -0.642 53.364 54.000 0.010 0.000 0.989 7 D CB 0.161 40.975 40.800 0.024 0.000 1.442 7 D HN 0.057 nan 8.370 nan 0.000 0.537 8 A N -0.855 121.964 122.820 -0.003 0.000 2.024 8 A HA -0.116 4.205 4.320 0.001 0.000 0.220 8 A C 1.785 179.361 177.584 -0.013 0.000 1.164 8 A CA 1.872 53.901 52.037 -0.013 0.000 0.643 8 A CB -0.719 18.277 19.000 -0.007 0.000 0.806 8 A HN 0.508 nan 8.150 nan 0.000 0.451 9 E N -3.108 117.103 120.200 0.018 0.000 2.431 9 E HA 0.247 4.598 4.350 0.001 0.000 0.200 9 E C -0.684 175.955 176.600 0.064 0.000 0.995 9 E CA 0.106 56.527 56.400 0.036 0.000 0.915 9 E CB 0.220 29.957 29.700 0.062 0.000 0.930 9 E HN 0.550 nan 8.360 nan 0.000 0.496 10 Y N -0.350 119.913 120.300 -0.062 0.000 2.433 10 Y HA 0.412 4.962 4.550 0.001 0.000 0.337 10 Y C -2.631 173.172 175.900 -0.162 0.000 1.026 10 Y CA -2.903 55.143 58.100 -0.090 0.000 1.037 10 Y CB 1.854 40.308 38.460 -0.010 0.000 1.245 10 Y HN -0.132 nan 8.280 nan 0.000 0.443 11 P HA 0.130 nan 4.420 nan 0.000 0.269 11 P C -2.709 174.131 177.300 -0.767 0.000 1.215 11 P CA -0.973 61.189 63.100 -1.564 0.000 0.780 11 P CB 0.148 30.694 31.700 -1.923 0.000 0.898 12 P HA -0.038 nan 4.420 nan 0.000 0.260 12 P C -1.653 175.516 177.300 -0.220 0.000 1.185 12 P CA -0.590 62.363 63.100 -0.244 0.000 0.763 12 P CB -0.415 31.204 31.700 -0.135 0.000 0.776 13 P HA -0.198 nan 4.420 nan 0.000 0.218 13 P C 0.833 178.083 177.300 -0.082 0.000 1.148 13 P CA 1.626 64.654 63.100 -0.119 0.000 0.822 13 P CB 0.134 31.785 31.700 -0.082 0.000 0.784 14 E N 0.008 120.173 120.200 -0.059 0.000 2.150 14 E HA -0.129 4.222 4.350 0.001 0.000 0.193 14 E C 2.037 178.621 176.600 -0.026 0.000 0.985 14 E CA 0.577 56.957 56.400 -0.033 0.000 0.814 14 E CB -1.368 28.322 29.700 -0.018 0.000 0.752 14 E HN 0.203 nan 8.360 nan 0.000 0.466 15 L N 0.310 121.509 121.223 -0.041 0.000 2.095 15 L HA 0.023 4.363 4.340 0.001 0.000 0.204 15 L C 1.878 178.744 176.870 -0.007 0.000 1.080 15 L CA 1.402 56.237 54.840 -0.008 0.000 0.759 15 L CB -0.312 41.748 42.059 0.002 0.000 0.914 15 L HN 0.127 nan 8.230 nan 0.000 0.439 16 L N -0.356 120.823 121.223 -0.072 0.000 2.042 16 L HA -0.235 4.106 4.340 0.001 0.000 0.210 16 L C 2.593 179.450 176.870 -0.021 0.000 1.076 16 L CA 1.863 56.667 54.840 -0.060 0.000 0.749 16 L CB -0.682 41.297 42.059 -0.134 0.000 0.893 16 L HN 0.455 nan 8.230 nan 0.000 0.432 17 E N 0.476 120.661 120.200 -0.026 0.000 2.077 17 E HA -0.233 4.118 4.350 0.001 0.000 0.193 17 E C 2.212 178.820 176.600 0.013 0.000 0.989 17 E CA 1.177 57.572 56.400 -0.009 0.000 0.800 17 E CB -0.011 29.681 29.700 -0.013 0.000 0.746 17 E HN 0.442 nan 8.360 nan 0.000 0.452 18 A N 0.725 123.556 122.820 0.018 0.000 2.015 18 A HA -0.093 4.228 4.320 0.001 0.000 0.219 18 A C 2.105 179.720 177.584 0.050 0.000 1.163 18 A CA 0.831 52.888 52.037 0.033 0.000 0.646 18 A CB -0.423 18.596 19.000 0.033 0.000 0.806 18 A HN 0.327 nan 8.150 nan 0.000 0.448 19 L N -1.019 120.240 121.223 0.060 0.000 2.313 19 L HA -0.091 4.250 4.340 0.001 0.000 0.214 19 L C 2.337 179.273 176.870 0.108 0.000 1.119 19 L CA 0.746 55.639 54.840 0.088 0.000 0.809 19 L CB -0.261 41.867 42.059 0.115 0.000 0.933 19 L HN 0.348 nan 8.230 nan 0.000 0.449 20 K N 0.358 120.807 120.400 0.081 0.000 2.044 20 K HA -0.199 4.122 4.320 0.001 0.000 0.210 20 K C -0.442 176.243 176.600 0.141 0.000 1.049 20 K CA 1.700 58.046 56.287 0.097 0.000 0.927 20 K CB -1.142 31.387 32.500 0.048 0.000 0.713 20 K HN 0.276 nan 8.250 nan 0.000 0.443 21 P HA -0.119 nan 4.420 nan 0.000 0.218 21 P C 1.002 178.357 177.300 0.091 0.000 1.149 21 P CA 0.997 64.149 63.100 0.086 0.000 0.817 21 P CB 0.114 31.849 31.700 0.058 0.000 0.785 22 L N -1.855 119.424 121.223 0.093 0.000 2.109 22 L HA -0.124 4.217 4.340 0.001 0.000 0.207 22 L C 2.577 179.500 176.870 0.089 0.000 1.086 22 L CA 1.648 56.526 54.840 0.063 0.000 0.760 22 L CB -1.642 40.441 42.059 0.039 0.000 0.910 22 L HN 0.065 nan 8.230 nan 0.000 0.437 23 H N -0.133 118.992 119.070 0.092 0.000 2.319 23 H HA -0.179 4.377 4.556 0.001 0.000 0.299 23 H C 1.785 177.225 175.328 0.186 0.000 1.092 23 H CA 2.128 58.304 56.048 0.213 0.000 1.302 23 H CB 0.001 29.880 29.762 0.194 0.000 1.373 23 H HN 0.263 nan 8.280 nan 0.000 0.497 24 D N 0.315 120.783 120.400 0.113 0.000 2.104 24 D HA -0.157 4.483 4.640 0.001 0.000 0.194 24 D C 2.455 178.746 176.300 -0.015 0.000 0.994 24 D CA 1.586 55.603 54.000 0.028 0.000 0.830 24 D CB -0.305 40.551 40.800 0.092 0.000 0.959 24 D HN 0.492 nan 8.370 nan 0.000 0.452 25 I N 0.461 121.039 120.570 0.013 0.000 2.142 25 I HA -0.292 3.879 4.170 0.001 0.000 0.240 25 I C 2.466 178.581 176.117 -0.004 0.000 1.078 25 I CA 0.853 62.156 61.300 0.005 0.000 1.343 25 I CB -0.173 37.834 38.000 0.011 0.000 1.046 25 I HN 0.078 nan 8.210 nan 0.000 0.405 26 c N 0.206 118.804 118.600 -0.003 0.000 2.457 26 c HA -0.098 4.472 4.570 0.001 0.000 0.278 26 c C 2.751 176.934 174.090 0.155 0.000 1.309 26 c CA 0.308 56.648 56.329 0.019 0.000 1.735 26 c CB -0.884 41.519 42.510 -0.178 0.000 1.992 26 c HN 0.520 nan 8.230 nan 0.000 0.493 27 L N 1.326 122.604 121.223 0.091 0.000 2.093 27 L HA 0.050 4.391 4.340 0.001 0.000 0.208 27 L C 2.461 179.300 176.870 -0.052 0.000 1.085 27 L CA 1.915 56.714 54.840 -0.069 0.000 0.755 27 L CB -0.743 41.071 42.059 -0.407 0.000 0.904 27 L HN 0.366 nan 8.230 nan 0.000 0.435 28 G N -0.402 108.370 108.800 -0.046 0.000 2.418 28 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 28 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 28 G C 1.620 176.514 174.900 -0.010 0.000 1.158 28 G CA 0.726 45.811 45.100 -0.025 0.000 0.771 28 G HN 0.341 nan 8.290 nan 0.000 0.545 29 K N -0.018 120.381 120.400 -0.001 0.000 2.155 29 K HA -0.037 4.284 4.320 0.001 0.000 0.203 29 K C 2.795 179.397 176.600 0.002 0.000 1.052 29 K CA 1.558 57.844 56.287 -0.002 0.000 0.948 29 K CB -0.061 32.435 32.500 -0.006 0.000 0.728 29 K HN 0.492 nan 8.250 nan 0.000 0.448 30 T N -3.600 110.965 114.554 0.020 0.000 3.044 30 T HA 0.149 4.500 4.350 0.001 0.000 0.255 30 T C 1.476 176.177 174.700 0.003 0.000 1.073 30 T CA 0.607 62.720 62.100 0.022 0.000 1.125 30 T CB 0.462 69.371 68.868 0.069 0.000 0.908 30 T HN 0.295 nan 8.240 nan 0.000 0.480 31 G N 0.907 109.701 108.800 -0.010 0.000 2.159 31 G HA2 -0.230 3.731 3.960 0.001 0.000 0.256 31 G HA3 -0.230 3.731 3.960 0.001 0.000 0.256 31 G C 0.219 175.097 174.900 -0.036 0.000 0.977 31 G CA 0.142 45.228 45.100 -0.023 0.000 0.652 31 G HN 0.875 nan 8.290 nan 0.000 0.531 32 V N 1.597 121.477 119.914 -0.057 0.000 3.096 32 V HA 0.654 4.775 4.120 0.001 0.000 0.306 32 V C 1.258 177.288 176.094 -0.106 0.000 1.088 32 V CA 0.982 63.228 62.300 -0.090 0.000 1.129 32 V CB 1.293 33.013 31.823 -0.170 0.000 1.014 32 V HN 1.048 nan 8.190 nan 0.000 0.486 33 T N 1.640 116.148 114.554 -0.076 0.000 2.943 33 T HA 0.434 4.784 4.350 0.001 0.000 0.284 33 T C 0.780 175.448 174.700 -0.054 0.000 1.015 33 T CA -0.408 61.662 62.100 -0.051 0.000 1.042 33 T CB 1.386 70.244 68.868 -0.018 0.000 1.055 33 T HN 0.733 nan 8.240 nan 0.000 0.500 34 E N 0.326 120.520 120.200 -0.009 0.000 2.110 34 E HA -0.194 4.157 4.350 0.001 0.000 0.193 34 E C 1.897 178.510 176.600 0.022 0.000 0.988 34 E CA 1.236 57.653 56.400 0.029 0.000 0.804 34 E CB 0.008 29.740 29.700 0.053 0.000 0.745 34 E HN 0.902 nan 8.360 nan 0.000 0.458 35 E N 0.663 120.874 120.200 0.017 0.000 2.110 35 E HA -0.198 4.152 4.350 0.001 0.000 0.193 35 E C 2.013 178.641 176.600 0.047 0.000 0.988 35 E CA 0.960 57.373 56.400 0.022 0.000 0.804 35 E CB -0.029 29.672 29.700 0.002 0.000 0.745 35 E HN 0.214 nan 8.360 nan 0.000 0.458 36 A N 0.848 123.703 122.820 0.059 0.000 1.933 36 A HA -0.141 4.180 4.320 0.001 0.000 0.218 36 A C 2.122 179.874 177.584 0.280 0.000 1.175 36 A CA 1.172 53.314 52.037 0.176 0.000 0.628 36 A CB -0.506 18.599 19.000 0.177 0.000 0.814 36 A HN 0.320 nan 8.150 nan 0.000 0.444 37 I N -0.747 119.890 120.570 0.111 0.000 2.202 37 I HA -0.241 3.930 4.170 0.001 0.000 0.242 37 I C 2.531 178.778 176.117 0.217 0.000 1.091 37 I CA 1.835 63.203 61.300 0.114 0.000 1.368 37 I CB -0.203 37.777 38.000 -0.033 0.000 1.058 37 I HN 0.326 nan 8.210 nan 0.000 0.410 38 K N 1.277 121.768 120.400 0.151 0.000 2.097 38 K HA -0.241 4.080 4.320 0.001 0.000 0.206 38 K C 2.198 178.907 176.600 0.181 0.000 1.049 38 K CA 1.481 57.855 56.287 0.145 0.000 0.933 38 K CB 0.004 32.553 32.500 0.081 0.000 0.717 38 K HN 0.074 nan 8.250 nan 0.000 0.442 39 K N -0.362 120.152 120.400 0.190 0.000 2.057 39 K HA -0.159 4.161 4.320 0.001 0.000 0.207 39 K C 1.906 178.690 176.600 0.306 0.000 1.049 39 K CA 1.450 57.844 56.287 0.178 0.000 0.931 39 K CB -0.209 32.317 32.500 0.043 0.000 0.714 39 K HN 0.127 nan 8.250 nan 0.000 0.440 40 F N 0.689 120.842 119.950 0.339 0.000 2.186 40 F HA -0.160 4.368 4.527 0.001 0.000 0.299 40 F C 2.543 178.534 175.800 0.319 0.000 1.090 40 F CA 1.527 59.706 58.000 0.300 0.000 1.307 40 F CB -0.320 38.793 39.000 0.188 0.000 1.019 40 F HN 0.054 nan 8.300 nan 0.000 0.489 41 S N -0.323 115.668 115.700 0.485 0.000 2.355 41 S HA -0.171 4.299 4.470 0.001 0.000 0.222 41 S C 1.600 176.378 174.600 0.296 0.000 1.031 41 S CA 1.961 60.420 58.200 0.432 0.000 0.993 41 S CB -0.318 63.066 63.200 0.306 0.000 0.859 41 S HN 0.436 nan 8.310 nan 0.000 0.453 42 D N 0.037 120.555 120.400 0.196 0.000 2.388 42 D HA 0.260 4.901 4.640 0.001 0.000 0.208 42 D C 1.137 177.485 176.300 0.080 0.000 1.035 42 D CA 0.323 54.400 54.000 0.129 0.000 0.875 42 D CB 0.298 41.157 40.800 0.098 0.000 0.984 42 D HN 0.561 nan 8.370 nan 0.000 0.508 43 E N 0.421 120.661 120.200 0.068 0.000 3.446 43 E HA 0.301 4.652 4.350 0.001 0.000 0.229 43 E C -0.160 176.432 176.600 -0.014 0.000 0.740 43 E CA -0.713 55.705 56.400 0.029 0.000 1.531 43 E CB 0.924 30.644 29.700 0.033 0.000 1.891 43 E HN -0.120 nan 8.360 nan 0.000 0.383 44 E N 0.889 121.085 120.200 -0.006 0.000 2.343 44 E HA 0.225 4.575 4.350 0.001 0.000 0.269 44 E C -0.336 176.229 176.600 -0.057 0.000 1.047 44 E CA -0.235 56.142 56.400 -0.038 0.000 0.874 44 E CB 0.947 30.648 29.700 0.001 0.000 1.033 44 E HN 0.229 nan 8.360 nan 0.000 0.409 45 I N 2.869 123.325 120.570 -0.190 0.000 2.710 45 I HA -0.073 4.097 4.170 0.001 0.000 0.286 45 I C 0.261 176.478 176.117 0.165 0.000 1.181 45 I CA 0.817 61.961 61.300 -0.261 0.000 1.430 45 I CB -0.135 37.733 38.000 -0.220 0.000 1.367 45 I HN 0.589 nan 8.210 nan 0.000 0.577 46 H N 3.949 123.211 119.070 0.320 0.000 2.985 46 H HA 0.521 5.078 4.556 0.001 0.000 0.360 46 H C -1.468 174.066 175.328 0.344 0.000 1.221 46 H CA -1.118 55.098 56.048 0.279 0.000 1.121 46 H CB 1.107 30.983 29.762 0.188 0.000 1.854 46 H HN 0.321 nan 8.280 nan 0.000 0.551 47 E N 1.389 121.714 120.200 0.209 0.000 2.115 47 E HA 0.198 4.549 4.350 0.001 0.000 0.282 47 E C -1.018 175.597 176.600 0.025 0.000 0.987 47 E CA -0.376 56.009 56.400 -0.026 0.000 0.797 47 E CB 1.575 31.261 29.700 -0.023 0.000 1.086 47 E HN 0.611 nan 8.360 nan 0.000 0.397 48 D N 3.096 123.421 120.400 -0.125 0.000 2.616 48 D HA 0.062 4.703 4.640 0.001 0.000 0.238 48 D C 0.471 176.680 176.300 -0.153 0.000 1.354 48 D CA -0.313 53.665 54.000 -0.037 0.000 0.970 48 D CB 1.058 41.915 40.800 0.095 0.000 1.369 48 D HN 0.104 nan 8.370 nan 0.000 0.585 49 E N 2.435 122.563 120.200 -0.121 0.000 2.110 49 E HA -0.131 4.219 4.350 0.001 0.000 0.193 49 E C 1.216 177.764 176.600 -0.086 0.000 0.988 49 E CA 0.966 57.288 56.400 -0.130 0.000 0.804 49 E CB 0.312 29.959 29.700 -0.089 0.000 0.745 49 E HN 0.551 nan 8.360 nan 0.000 0.458 50 K N 0.434 120.803 120.400 -0.051 0.000 2.148 50 K HA -0.087 4.233 4.320 0.001 0.000 0.204 50 K C 2.162 178.757 176.600 -0.008 0.000 1.050 50 K CA 0.389 56.662 56.287 -0.023 0.000 0.942 50 K CB -0.113 32.377 32.500 -0.017 0.000 0.724 50 K HN -0.012 nan 8.250 nan 0.000 0.446 51 L N 1.964 123.161 121.223 -0.043 0.000 2.083 51 L HA -0.170 4.171 4.340 0.001 0.000 0.209 51 L C 1.713 178.567 176.870 -0.027 0.000 1.083 51 L CA 1.777 56.590 54.840 -0.045 0.000 0.752 51 L CB -0.145 41.841 42.059 -0.123 0.000 0.899 51 L HN -0.012 nan 8.230 nan 0.000 0.433 52 K N -1.273 119.077 120.400 -0.084 0.000 2.063 52 K HA -0.180 4.140 4.320 0.001 0.000 0.208 52 K C 2.090 178.705 176.600 0.026 0.000 1.048 52 K CA 1.749 58.021 56.287 -0.024 0.000 0.928 52 K CB -0.629 31.803 32.500 -0.114 0.000 0.713 52 K HN 0.420 nan 8.250 nan 0.000 0.442 53 c N 0.058 118.667 118.600 0.014 0.000 2.446 53 c HA -0.066 4.505 4.570 0.001 0.000 0.279 53 c C 2.483 176.591 174.090 0.030 0.000 1.366 53 c CA -0.135 56.207 56.329 0.022 0.000 1.763 53 c CB -0.858 41.655 42.510 0.005 0.000 1.929 53 c HN 0.454 nan 8.230 nan 0.000 0.509 54 Y N 1.503 121.755 120.300 -0.079 0.000 2.181 54 Y HA -0.195 4.355 4.550 0.001 0.000 0.288 54 Y C 2.318 178.143 175.900 -0.126 0.000 1.146 54 Y CA 1.709 59.752 58.100 -0.095 0.000 1.164 54 Y CB -0.492 37.905 38.460 -0.106 0.000 0.982 54 Y HN 0.255 nan 8.280 nan 0.000 0.515 55 M N 0.061 119.562 119.600 -0.165 0.000 2.117 55 M HA -0.220 4.260 4.480 0.001 0.000 0.262 55 M C 2.105 178.245 176.300 -0.266 0.000 1.065 55 M CA 2.166 57.252 55.300 -0.356 0.000 1.114 55 M CB -0.541 31.904 32.600 -0.258 0.000 1.361 55 M HN 0.327 nan 8.290 nan 0.000 0.408 56 N N 0.107 118.816 118.700 0.014 0.000 2.120 56 N HA -0.186 4.555 4.740 0.001 0.000 0.188 56 N C 1.805 177.428 175.510 0.188 0.000 1.024 56 N CA 1.603 54.791 53.050 0.231 0.000 0.852 56 N CB -0.398 38.197 38.487 0.180 0.000 1.003 56 N HN 0.448 nan 8.380 nan 0.000 0.424 57 c N -0.005 118.579 118.600 -0.026 0.000 2.413 57 c HA 0.007 4.578 4.570 0.001 0.000 0.276 57 c C 2.592 176.639 174.090 -0.071 0.000 1.248 57 c CA 0.539 56.834 56.329 -0.056 0.000 1.742 57 c CB -1.486 40.946 42.510 -0.129 0.000 2.017 57 c HN 0.568 nan 8.230 nan 0.000 0.481 58 L N -0.301 120.747 121.223 -0.293 0.000 2.079 58 L HA -0.098 4.242 4.340 0.001 0.000 0.210 58 L C 2.538 179.379 176.870 -0.047 0.000 1.081 58 L CA 1.571 56.247 54.840 -0.273 0.000 0.752 58 L CB -0.766 41.008 42.059 -0.475 0.000 0.896 58 L HN 0.256 nan 8.230 nan 0.000 0.433 59 F N -0.680 119.316 119.950 0.077 0.000 2.134 59 F HA -0.194 4.333 4.527 0.001 0.000 0.299 59 F C 2.718 178.532 175.800 0.023 0.000 1.097 59 F CA 1.074 59.120 58.000 0.077 0.000 1.264 59 F CB -0.920 38.135 39.000 0.093 0.000 1.001 59 F HN 0.139 nan 8.300 nan 0.000 0.479 60 H N -0.240 118.949 119.070 0.199 0.000 2.326 60 H HA -0.086 4.471 4.556 0.001 0.000 0.301 60 H C 2.027 177.400 175.328 0.074 0.000 1.081 60 H CA 1.430 57.546 56.048 0.113 0.000 1.334 60 H CB -0.009 29.798 29.762 0.074 0.000 1.385 60 H HN 0.202 nan 8.280 nan 0.000 0.504 61 E N 0.720 121.020 120.200 0.166 0.000 2.204 61 E HA -0.064 4.287 4.350 0.001 0.000 0.195 61 E C 2.066 178.712 176.600 0.077 0.000 0.990 61 E CA 0.614 57.068 56.400 0.091 0.000 0.821 61 E CB -0.077 29.649 29.700 0.044 0.000 0.750 61 E HN 0.379 nan 8.360 nan 0.000 0.477 62 A N 0.838 123.715 122.820 0.094 0.000 2.238 62 A HA -0.023 4.298 4.320 0.001 0.000 0.208 62 A C 0.393 178.025 177.584 0.080 0.000 1.177 62 A CA 0.026 52.118 52.037 0.092 0.000 0.804 62 A CB -0.007 19.068 19.000 0.125 0.000 0.823 62 A HN -0.022 nan 8.150 nan 0.000 0.482 63 K N -1.216 119.224 120.400 0.067 0.000 3.150 63 K HA -0.138 4.183 4.320 0.001 0.000 0.267 63 K C 0.389 177.000 176.600 0.019 0.000 1.028 63 K CA 1.015 57.320 56.287 0.030 0.000 0.753 63 K CB -2.716 29.798 32.500 0.024 0.000 1.288 63 K HN 1.095 nan 8.250 nan 0.000 0.473 64 V N -2.010 117.927 119.914 0.038 0.000 3.006 64 V HA 0.322 4.443 4.120 0.001 0.000 0.357 64 V C 0.438 176.520 176.094 -0.020 0.000 1.377 64 V CA -0.125 62.194 62.300 0.032 0.000 1.198 64 V CB 0.716 32.600 31.823 0.102 0.000 1.216 64 V HN 0.162 nan 8.190 nan 0.000 0.520 65 V N -1.502 118.367 119.914 -0.074 0.000 2.919 65 V HA 0.832 4.953 4.120 0.001 0.000 0.316 65 V C -0.055 176.005 176.094 -0.057 0.000 1.077 65 V CA -0.415 61.811 62.300 -0.123 0.000 0.977 65 V CB 1.882 33.497 31.823 -0.347 0.000 1.039 65 V HN 0.463 nan 8.190 nan 0.000 0.441 66 D N 0.274 120.665 120.400 -0.015 0.000 2.478 66 D HA 0.189 4.830 4.640 0.001 0.000 0.274 66 D C 0.563 176.864 176.300 0.002 0.000 1.234 66 D CA -0.386 53.630 54.000 0.027 0.000 1.069 66 D CB 0.250 41.095 40.800 0.076 0.000 1.113 66 D HN 0.536 nan 8.370 nan 0.000 0.571 67 D N -1.238 119.173 120.400 0.018 0.000 2.350 67 D HA -0.083 4.558 4.640 0.001 0.000 0.216 67 D C 0.572 176.890 176.300 0.031 0.000 0.968 67 D CA 0.733 54.746 54.000 0.021 0.000 0.894 67 D CB -0.190 40.621 40.800 0.020 0.000 0.909 67 D HN 0.447 nan 8.370 nan 0.000 0.520 68 N N -0.607 118.109 118.700 0.027 0.000 2.299 68 N HA 0.118 4.859 4.740 0.001 0.000 0.187 68 N C 1.187 176.736 175.510 0.065 0.000 1.099 68 N CA 0.299 53.371 53.050 0.036 0.000 0.867 68 N CB 1.066 39.564 38.487 0.018 0.000 0.974 68 N HN 0.078 nan 8.380 nan 0.000 0.477 69 G N 0.699 109.528 108.800 0.049 0.000 2.175 69 G HA2 -0.212 3.749 3.960 0.001 0.000 0.244 69 G HA3 -0.212 3.749 3.960 0.001 0.000 0.244 69 G C -0.534 174.358 174.900 -0.013 0.000 0.982 69 G CA -0.291 44.846 45.100 0.063 0.000 0.641 69 G HN 0.250 nan 8.290 nan 0.000 0.527 70 D N 0.318 120.701 120.400 -0.027 0.000 2.304 70 D HA 0.419 5.059 4.640 0.001 0.000 0.247 70 D C 0.998 177.226 176.300 -0.120 0.000 1.089 70 D CA -0.246 53.718 54.000 -0.059 0.000 0.910 70 D CB 1.911 42.676 40.800 -0.057 0.000 1.199 70 D HN 0.075 nan 8.370 nan 0.000 0.426 71 V N 2.589 122.381 119.914 -0.203 0.000 2.599 71 V HA -0.102 4.018 4.120 0.001 0.000 0.300 71 V C 0.669 176.681 176.094 -0.136 0.000 1.034 71 V CA 0.424 62.551 62.300 -0.288 0.000 1.115 71 V CB 0.314 31.794 31.823 -0.572 0.000 0.934 71 V HN 0.465 nan 8.190 nan 0.000 0.485 72 H N 5.642 124.623 119.070 -0.149 0.000 2.641 72 H HA 0.314 4.871 4.556 0.001 0.000 0.295 72 H C 0.611 175.900 175.328 -0.066 0.000 1.070 72 H CA -0.493 55.505 56.048 -0.083 0.000 1.257 72 H CB 1.269 30.997 29.762 -0.057 0.000 1.393 72 H HN 0.624 nan 8.280 nan 0.000 0.464 73 L N 3.282 124.478 121.223 -0.045 0.000 2.265 73 L HA -0.140 4.201 4.340 0.001 0.000 0.215 73 L C 2.003 178.942 176.870 0.114 0.000 1.117 73 L CA 1.063 55.911 54.840 0.014 0.000 0.782 73 L CB 0.037 42.058 42.059 -0.064 0.000 0.914 73 L HN 0.604 nan 8.230 nan 0.000 0.441 74 E N 0.140 120.502 120.200 0.270 0.000 2.076 74 E HA -0.162 4.189 4.350 0.001 0.000 0.190 74 E C 2.116 178.840 176.600 0.207 0.000 0.979 74 E CA 0.737 57.297 56.400 0.266 0.000 0.807 74 E CB 0.069 29.962 29.700 0.322 0.000 0.761 74 E HN 0.425 nan 8.360 nan 0.000 0.454 75 K N 0.687 121.205 120.400 0.196 0.000 2.097 75 K HA -0.157 4.164 4.320 0.001 0.000 0.206 75 K C 2.241 178.891 176.600 0.083 0.000 1.049 75 K CA 0.800 57.104 56.287 0.028 0.000 0.933 75 K CB -0.152 32.301 32.500 -0.077 0.000 0.717 75 K HN 0.027 nan 8.250 nan 0.000 0.442 76 L N 0.674 121.965 121.223 0.115 0.000 2.017 76 L HA -0.196 4.145 4.340 0.001 0.000 0.208 76 L C 2.242 179.187 176.870 0.126 0.000 1.073 76 L CA 1.861 56.764 54.840 0.105 0.000 0.745 76 L CB -0.633 41.473 42.059 0.079 0.000 0.894 76 L HN 0.257 nan 8.230 nan 0.000 0.432 77 H N -1.128 117.940 119.070 -0.003 0.000 2.352 77 H HA -0.193 4.363 4.556 0.001 0.000 0.299 77 H C 1.549 176.897 175.328 0.033 0.000 1.097 77 H CA 1.335 57.368 56.048 -0.025 0.000 1.311 77 H CB 0.265 29.997 29.762 -0.051 0.000 1.377 77 H HN 0.427 nan 8.280 nan 0.000 0.504 78 D N -0.439 120.026 120.400 0.108 0.000 2.218 78 D HA -0.133 4.507 4.640 0.001 0.000 0.204 78 D C 2.323 178.644 176.300 0.036 0.000 0.976 78 D CA 1.338 55.357 54.000 0.031 0.000 0.853 78 D CB -0.261 40.553 40.800 0.023 0.000 0.939 78 D HN 0.437 nan 8.370 nan 0.000 0.481 79 S N -0.594 115.142 115.700 0.060 0.000 2.522 79 S HA 0.015 4.486 4.470 0.001 0.000 0.227 79 S C 0.979 175.619 174.600 0.066 0.000 0.986 79 S CA -0.113 58.122 58.200 0.058 0.000 0.929 79 S CB -0.179 63.064 63.200 0.072 0.000 0.769 79 S HN 0.095 nan 8.310 nan 0.000 0.529 80 L N 1.700 122.971 121.223 0.080 0.000 2.399 80 L HA 0.484 4.825 4.340 0.001 0.000 0.266 80 L C -2.376 174.539 176.870 0.075 0.000 1.114 80 L CA -2.577 52.317 54.840 0.090 0.000 0.804 80 L CB 0.103 42.233 42.059 0.119 0.000 1.146 80 L HN -0.029 nan 8.230 nan 0.000 0.451 81 P HA -0.004 nan 4.420 nan 0.000 0.266 81 P C 0.504 177.846 177.300 0.070 0.000 1.195 81 P CA -0.113 63.020 63.100 0.055 0.000 0.768 81 P CB 0.717 32.446 31.700 0.048 0.000 0.838 82 S N 0.988 116.710 115.700 0.037 0.000 2.419 82 S HA -0.194 4.276 4.470 0.001 0.000 0.235 82 S C 1.792 176.433 174.600 0.068 0.000 1.019 82 S CA 1.483 59.697 58.200 0.024 0.000 0.982 82 S CB -1.406 61.773 63.200 -0.035 0.000 0.789 82 S HN 0.541 nan 8.310 nan 0.000 0.490 83 S N 2.440 118.183 115.700 0.071 0.000 2.469 83 S HA -0.046 4.425 4.470 0.001 0.000 0.238 83 S C 1.655 176.338 174.600 0.139 0.000 0.998 83 S CA 0.994 59.248 58.200 0.091 0.000 0.957 83 S CB -0.854 62.398 63.200 0.085 0.000 0.764 83 S HN 0.906 nan 8.310 nan 0.000 0.514 84 M N -1.159 118.543 119.600 0.170 0.000 2.496 84 M HA 0.492 4.972 4.480 0.001 0.000 0.330 84 M C 1.212 177.629 176.300 0.195 0.000 1.133 84 M CA -0.239 55.183 55.300 0.203 0.000 0.964 84 M CB -0.362 32.416 32.600 0.295 0.000 1.401 84 M HN 0.188 nan 8.290 nan 0.000 0.520 85 H N 1.801 120.928 119.070 0.094 0.000 2.289 85 H HA -0.148 4.409 4.556 0.001 0.000 0.296 85 H C 1.406 176.858 175.328 0.206 0.000 1.091 85 H CA 2.939 59.065 56.048 0.130 0.000 1.274 85 H CB 0.197 29.952 29.762 -0.010 0.000 1.364 85 H HN 0.467 nan 8.280 nan 0.000 0.490 86 D N -0.040 120.487 120.400 0.212 0.000 2.103 86 D HA -0.118 4.522 4.640 0.001 0.000 0.199 86 D C 2.442 178.807 176.300 0.109 0.000 0.978 86 D CA 1.342 55.431 54.000 0.150 0.000 0.829 86 D CB -0.026 40.883 40.800 0.181 0.000 0.981 86 D HN 0.460 nan 8.370 nan 0.000 0.464 87 I N 1.621 122.214 120.570 0.039 0.000 2.226 87 I HA -0.259 3.912 4.170 0.001 0.000 0.245 87 I C 2.627 178.719 176.117 -0.042 0.000 1.100 87 I CA 0.873 62.142 61.300 -0.051 0.000 1.374 87 I CB -0.184 37.694 38.000 -0.204 0.000 1.057 87 I HN -0.085 nan 8.210 nan 0.000 0.413 88 A N 0.362 123.150 122.820 -0.053 0.000 1.902 88 A HA -0.262 4.058 4.320 0.001 0.000 0.217 88 A C 2.398 179.781 177.584 -0.335 0.000 1.181 88 A CA 1.727 53.649 52.037 -0.193 0.000 0.623 88 A CB -0.616 18.290 19.000 -0.156 0.000 0.818 88 A HN 0.426 nan 8.150 nan 0.000 0.443 89 M N -1.326 118.054 119.600 -0.368 0.000 2.086 89 M HA -0.188 4.293 4.480 0.001 0.000 0.261 89 M C 2.061 178.140 176.300 -0.369 0.000 1.067 89 M CA 1.772 56.778 55.300 -0.490 0.000 1.116 89 M CB -0.364 31.960 32.600 -0.460 0.000 1.348 89 M HN 0.551 nan 8.290 nan 0.000 0.407 90 H N -0.793 118.191 119.070 -0.143 0.000 2.428 90 H HA -0.112 4.445 4.556 0.001 0.000 0.296 90 H C 2.008 177.294 175.328 -0.071 0.000 1.062 90 H CA 1.717 57.712 56.048 -0.090 0.000 1.350 90 H CB -0.336 29.382 29.762 -0.073 0.000 1.403 90 H HN 0.517 nan 8.280 nan 0.000 0.533 91 M N 0.174 119.774 119.600 -0.000 0.000 2.229 91 M HA -0.040 4.440 4.480 0.001 0.000 0.264 91 M C 1.913 178.245 176.300 0.053 0.000 1.063 91 M CA 1.617 56.925 55.300 0.013 0.000 1.114 91 M CB 0.210 32.777 32.600 -0.056 0.000 1.387 91 M HN 0.174 nan 8.290 nan 0.000 0.420 92 G N -0.023 108.742 108.800 -0.060 0.000 3.126 92 G HA2 -0.000 3.960 3.960 0.001 0.000 0.224 92 G HA3 -0.000 3.960 3.960 0.001 0.000 0.224 92 G C 1.220 176.136 174.900 0.027 0.000 1.142 92 G CA 0.015 45.170 45.100 0.093 0.000 0.759 92 G HN 0.609 nan 8.290 nan 0.000 0.550 93 K N 0.087 120.461 120.400 -0.044 0.000 2.280 93 K HA 0.033 4.353 4.320 0.001 0.000 0.202 93 K C 1.209 177.796 176.600 -0.022 0.000 1.047 93 K CA 0.505 56.753 56.287 -0.064 0.000 0.942 93 K CB 0.122 32.570 32.500 -0.087 0.000 0.739 93 K HN -0.028 nan 8.250 nan 0.000 0.457 94 R N 0.500 121.011 120.500 0.018 0.000 2.700 94 R HA 0.197 4.538 4.340 0.001 0.000 0.377 94 R C -0.583 175.750 176.300 0.054 0.000 1.130 94 R CA -0.117 56.001 56.100 0.031 0.000 1.055 94 R CB 0.281 30.598 30.300 0.027 0.000 1.387 94 R HN 0.189 nan 8.270 nan 0.000 0.580 95 c N 0.532 119.182 118.600 0.083 0.000 2.913 95 c HA 0.320 4.890 4.570 0.001 0.000 0.246 95 c C 1.843 176.065 174.090 0.220 0.000 1.857 95 c CA -0.467 55.969 56.329 0.180 0.000 1.690 95 c CB -0.566 42.007 42.510 0.106 0.000 3.235 95 c HN 0.385 nan 8.230 nan 0.000 0.475 96 L N -0.602 120.596 121.223 -0.042 0.000 2.240 96 L HA 0.041 4.381 4.340 0.001 0.000 0.211 96 L C 0.134 176.669 176.870 -0.557 0.000 1.106 96 L CA 1.466 56.046 54.840 -0.433 0.000 0.793 96 L CB -0.156 41.340 42.059 -0.938 0.000 0.927 96 L HN 0.489 nan 8.230 nan 0.000 0.446 97 Y N -0.309 119.964 120.300 -0.045 0.000 2.787 97 Y HA 0.356 4.906 4.550 0.001 0.000 0.352 97 Y C -2.214 173.230 175.900 -0.759 0.000 1.027 97 Y CA -2.649 55.290 58.100 -0.269 0.000 1.219 97 Y CB 0.278 38.641 38.460 -0.162 0.000 1.110 97 Y HN -0.091 nan 8.280 nan 0.000 0.614 98 P HA 0.013 nan 4.420 nan 0.000 0.266 98 P C -0.452 176.154 177.300 -1.156 0.000 1.195 98 P CA 0.243 62.370 63.100 -1.623 0.000 0.768 98 P CB 0.876 32.167 31.700 -0.682 0.000 0.838 99 E N 0.852 120.172 120.200 -1.466 0.000 2.227 99 E HA 0.726 5.076 4.350 0.001 0.000 0.268 99 E C -0.297 176.113 176.600 -0.317 0.000 0.907 99 E CA -0.973 55.056 56.400 -0.620 0.000 0.786 99 E CB 2.068 31.548 29.700 -0.368 0.000 1.191 99 E HN 0.637 nan 8.360 nan 0.000 0.411 100 G N 1.344 110.060 108.800 -0.140 0.000 2.329 100 G HA2 -0.062 3.898 3.960 0.001 0.000 0.308 100 G HA3 -0.062 3.898 3.960 0.001 0.000 0.308 100 G C -0.120 174.761 174.900 -0.033 0.000 1.587 100 G CA -0.699 44.382 45.100 -0.032 0.000 0.978 100 G HN 0.378 nan 8.290 nan 0.000 0.685 101 E N -0.485 119.712 120.200 -0.006 0.000 2.072 101 E HA 0.093 4.443 4.350 0.001 0.000 0.190 101 E C 2.010 178.608 176.600 -0.003 0.000 0.982 101 E CA 1.818 58.213 56.400 -0.009 0.000 0.803 101 E CB -0.038 29.661 29.700 -0.002 0.000 0.755 101 E HN 0.917 nan 8.360 nan 0.000 0.453 102 T N -2.964 111.596 114.554 0.010 0.000 2.949 102 T HA 0.395 4.746 4.350 0.001 0.000 0.287 102 T C 1.460 176.183 174.700 0.038 0.000 1.034 102 T CA -0.711 61.400 62.100 0.019 0.000 1.018 102 T CB 0.912 69.791 68.868 0.017 0.000 1.135 102 T HN -0.059 nan 8.240 nan 0.000 0.532 103 L N 0.068 121.323 121.223 0.053 0.000 2.131 103 L HA -0.046 4.295 4.340 0.001 0.000 0.210 103 L C 2.866 179.811 176.870 0.125 0.000 1.092 103 L CA 1.015 55.913 54.840 0.097 0.000 0.759 103 L CB -0.688 41.453 42.059 0.136 0.000 0.903 103 L HN 0.822 nan 8.230 nan 0.000 0.435 104 c N -0.369 118.285 118.600 0.091 0.000 2.440 104 c HA -0.133 4.438 4.570 0.001 0.000 0.278 104 c C 2.403 176.575 174.090 0.136 0.000 1.295 104 c CA 0.257 56.647 56.329 0.101 0.000 1.738 104 c CB -0.745 41.790 42.510 0.042 0.000 1.987 104 c HN 0.542 nan 8.230 nan 0.000 0.492 105 D N 0.945 121.409 120.400 0.107 0.000 2.117 105 D HA -0.113 4.527 4.640 0.001 0.000 0.197 105 D C 2.155 178.588 176.300 0.222 0.000 0.987 105 D CA 1.199 55.290 54.000 0.151 0.000 0.829 105 D CB -0.367 40.489 40.800 0.093 0.000 0.961 105 D HN 0.543 nan 8.370 nan 0.000 0.460 106 K N 0.566 121.048 120.400 0.137 0.000 2.155 106 K HA 0.016 4.336 4.320 0.001 0.000 0.203 106 K C 2.109 178.826 176.600 0.195 0.000 1.052 106 K CA 0.836 57.181 56.287 0.096 0.000 0.948 106 K CB 0.051 32.535 32.500 -0.026 0.000 0.728 106 K HN -0.003 nan 8.250 nan 0.000 0.448 107 A N 0.961 123.938 122.820 0.262 0.000 1.898 107 A HA -0.166 4.155 4.320 0.001 0.000 0.216 107 A C 1.960 179.775 177.584 0.385 0.000 1.181 107 A CA 1.080 53.374 52.037 0.428 0.000 0.620 107 A CB -0.630 18.660 19.000 0.483 0.000 0.819 107 A HN 0.349 nan 8.150 nan 0.000 0.442 108 F N -1.088 118.953 119.950 0.151 0.000 2.134 108 F HA -0.140 4.387 4.527 0.001 0.000 0.299 108 F C 1.975 177.833 175.800 0.096 0.000 1.097 108 F CA 1.645 59.679 58.000 0.056 0.000 1.264 108 F CB -0.482 38.514 39.000 -0.006 0.000 1.001 108 F HN 0.491 nan 8.300 nan 0.000 0.479 109 W N 0.950 122.228 121.300 -0.037 0.000 2.321 109 W HA -0.255 4.406 4.660 0.001 0.000 0.306 109 W C 1.982 178.282 176.519 -0.364 0.000 1.217 109 W CA 2.318 59.565 57.345 -0.165 0.000 1.257 109 W CB -0.394 29.029 29.460 -0.061 0.000 1.145 109 W HN 0.063 nan 8.180 nan 0.000 0.509 110 L N -0.893 120.327 121.223 -0.005 0.000 1.994 110 L HA -0.294 4.047 4.340 0.001 0.000 0.208 110 L C 2.810 178.955 176.870 -1.209 0.000 1.071 110 L CA 1.563 55.995 54.840 -0.679 0.000 0.745 110 L CB -1.270 40.295 42.059 -0.823 0.000 0.892 110 L HN 0.067 nan 8.230 nan 0.000 0.431 111 H N -0.147 118.524 119.070 -0.665 0.000 2.352 111 H HA -0.213 4.343 4.556 0.001 0.000 0.299 111 H C 2.246 177.350 175.328 -0.374 0.000 1.097 111 H CA 1.814 57.690 56.048 -0.286 0.000 1.311 111 H CB 0.083 29.795 29.762 -0.084 0.000 1.377 111 H HN 0.279 nan 8.280 nan 0.000 0.504 112 K N 0.519 120.652 120.400 -0.445 0.000 2.057 112 K HA -0.130 4.191 4.320 0.001 0.000 0.207 112 K C 2.604 178.905 176.600 -0.498 0.000 1.049 112 K CA 1.330 57.332 56.287 -0.475 0.000 0.931 112 K CB -0.332 31.745 32.500 -0.706 0.000 0.714 112 K HN 0.162 nan 8.250 nan 0.000 0.440 113 c N 0.501 118.703 118.600 -0.663 0.000 2.429 113 c HA -0.085 4.486 4.570 0.001 0.000 0.277 113 c C 2.355 176.292 174.090 -0.256 0.000 1.262 113 c CA 0.358 56.324 56.329 -0.605 0.000 1.733 113 c CB -1.238 40.697 42.510 -0.958 0.000 2.010 113 c HN 0.701 nan 8.230 nan 0.000 0.483 114 W N 1.011 122.169 121.300 -0.236 0.000 2.381 114 W HA -0.017 4.643 4.660 0.001 0.000 0.301 114 W C 2.589 179.027 176.519 -0.135 0.000 1.205 114 W CA 1.307 58.590 57.345 -0.102 0.000 1.285 114 W CB -1.396 28.098 29.460 0.056 0.000 1.133 114 W HN 0.416 nan 8.180 nan 0.000 0.521 115 K N 0.241 120.508 120.400 -0.222 0.000 2.097 115 K HA -0.186 4.135 4.320 0.001 0.000 0.206 115 K C 2.021 178.513 176.600 -0.179 0.000 1.049 115 K CA 1.288 57.331 56.287 -0.408 0.000 0.933 115 K CB -0.138 31.792 32.500 -0.949 0.000 0.717 115 K HN -0.019 nan 8.250 nan 0.000 0.442 116 Q N 0.033 119.716 119.800 -0.195 0.000 2.119 116 Q HA -0.123 4.217 4.340 0.001 0.000 0.201 116 Q C 2.202 178.166 176.000 -0.061 0.000 0.972 116 Q CA 1.417 57.137 55.803 -0.139 0.000 0.847 116 Q CB -0.134 28.497 28.738 -0.177 0.000 0.903 116 Q HN 0.298 nan 8.270 nan 0.000 0.433 117 S N 0.389 116.075 115.700 -0.023 0.000 2.371 117 S HA -0.119 4.352 4.470 0.001 0.000 0.224 117 S C 0.508 175.144 174.600 0.060 0.000 1.029 117 S CA 1.135 59.351 58.200 0.027 0.000 0.978 117 S CB 0.192 63.433 63.200 0.068 0.000 0.833 117 S HN 0.213 nan 8.310 nan 0.000 0.466 118 D N -0.142 120.321 120.400 0.105 0.000 2.586 118 D HA 0.318 4.958 4.640 0.001 0.000 0.254 118 D C -2.135 174.282 176.300 0.195 0.000 1.248 118 D CA -1.678 52.413 54.000 0.152 0.000 0.843 118 D CB 1.523 42.432 40.800 0.182 0.000 1.332 118 D HN 0.113 nan 8.370 nan 0.000 0.523 119 P HA -0.162 nan 4.420 nan 0.000 0.220 119 P C 1.356 178.739 177.300 0.138 0.000 1.148 119 P CA 0.725 63.897 63.100 0.120 0.000 0.803 119 P CB 0.605 32.325 31.700 0.033 0.000 0.782 120 K N -0.361 120.085 120.400 0.076 0.000 2.097 120 K HA -0.163 4.157 4.320 0.001 0.000 0.205 120 K C 1.591 178.089 176.600 -0.169 0.000 1.050 120 K CA 1.318 57.563 56.287 -0.070 0.000 0.938 120 K CB -0.277 32.117 32.500 -0.176 0.000 0.718 120 K HN 0.207 nan 8.250 nan 0.000 0.442 121 H N -2.038 117.116 119.070 0.141 0.000 2.575 121 H HA 0.069 4.626 4.556 0.001 0.000 0.267 121 H C -0.477 175.126 175.328 0.458 0.000 0.966 121 H CA -0.221 55.954 56.048 0.212 0.000 1.165 121 H CB 0.079 29.831 29.762 -0.016 0.000 1.433 121 H HN 0.139 nan 8.280 nan 0.000 0.544 122 Y N 1.914 122.420 120.300 0.344 0.000 2.397 122 Y HA 0.279 4.829 4.550 0.001 0.000 0.335 122 Y C -0.469 175.667 175.900 0.394 0.000 1.213 122 Y CA -1.028 57.250 58.100 0.298 0.000 1.391 122 Y CB 0.137 38.723 38.460 0.210 0.000 1.293 122 Y HN 0.036 nan 8.280 nan 0.000 0.557 123 F N 4.260 123.688 119.950 -0.869 0.000 2.713 123 F HA 0.700 5.228 4.527 0.001 0.000 0.311 123 F C -2.641 172.825 175.800 -0.556 0.000 1.141 123 F CA -1.507 56.203 58.000 -0.483 0.000 0.939 123 F CB 1.117 40.012 39.000 -0.175 0.000 1.325 123 F HN 0.488 nan 8.300 nan 0.000 0.453 124 L N 3.127 124.344 121.223 -0.011 0.000 2.493 124 L HA 0.842 5.183 4.340 0.001 0.000 0.265 124 L C -1.306 175.710 176.870 0.244 0.000 0.954 124 L CA -0.551 54.344 54.840 0.092 0.000 0.844 124 L CB 2.061 44.271 42.059 0.251 0.000 1.302 124 L HN 1.007 nan 8.230 nan 0.000 0.405 125 V N 0.000 120.070 119.914 0.259 0.000 2.409 125 V HA 0.000 4.121 4.120 0.001 0.000 0.244 125 V CA 0.000 62.421 62.300 0.202 0.000 1.235 125 V CB 0.000 31.906 31.823 0.139 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556