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 3a59_1_E DATA FIRST_RESID 1 DATA SEQUENCE VLSGTDKTNV KGIFSKISSH AEEYGAETLE RMFITYPQTK TYFPHFDLHH DATA SEQUENCE GSAQIKAHGK KVANALIEAV NHIDDISGAL SKLSDLHAQK LRVDPVNFKL DATA SEQUENCE LGQCFLVVVA IHHPSALTPE VHASLDKFLC AVGAVLTAKY R 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 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.308 62.300 0.013 0.000 1.235 1 V CB 0.000 31.827 31.823 0.007 0.000 1.184 2 L N 3.688 124.921 121.223 0.017 0.000 2.363 2 L HA 0.446 4.786 4.340 -0.000 0.000 0.286 2 L C 1.391 178.258 176.870 -0.006 0.000 1.106 2 L CA 0.316 55.162 54.840 0.010 0.000 0.859 2 L CB 0.883 42.947 42.059 0.010 0.000 1.223 2 L HN 1.072 nan 8.230 nan 0.000 0.446 3 S N 2.069 117.766 115.700 -0.004 0.000 2.639 3 S HA -0.077 4.393 4.470 -0.000 0.000 0.252 3 S C 1.482 176.072 174.600 -0.018 0.000 1.413 3 S CA 0.081 58.276 58.200 -0.009 0.000 0.974 3 S CB 0.408 63.605 63.200 -0.006 0.000 0.899 3 S HN 0.700 nan 8.310 nan 0.000 0.562 4 G N 0.179 108.969 108.800 -0.018 0.000 2.404 4 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.215 4 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.215 4 G C 1.392 176.277 174.900 -0.025 0.000 1.174 4 G CA 1.046 46.131 45.100 -0.025 0.000 0.780 4 G HN 0.799 nan 8.290 nan 0.000 0.537 5 T N 1.227 115.771 114.554 -0.016 0.000 2.684 5 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 5 T C 1.794 176.485 174.700 -0.015 0.000 1.032 5 T CA 1.702 63.796 62.100 -0.011 0.000 1.155 5 T CB -0.332 68.534 68.868 -0.004 0.000 0.857 5 T HN 0.285 nan 8.240 nan 0.000 0.457 6 D N 1.104 121.492 120.400 -0.018 0.000 2.049 6 D HA -0.040 4.600 4.640 -0.000 0.000 0.233 6 D C 2.069 178.333 176.300 -0.060 0.000 0.994 6 D CA 0.927 54.911 54.000 -0.025 0.000 0.925 6 D CB -0.394 40.395 40.800 -0.019 0.000 1.146 6 D HN 0.329 nan 8.370 nan 0.000 0.472 7 K N -0.067 120.278 120.400 -0.092 0.000 2.347 7 K HA -0.276 4.044 4.320 -0.000 0.000 0.209 7 K C 2.061 178.588 176.600 -0.122 0.000 1.020 7 K CA 2.183 58.383 56.287 -0.145 0.000 0.924 7 K CB -0.696 31.734 32.500 -0.115 0.000 0.863 7 K HN 0.158 nan 8.250 nan 0.000 0.495 8 T N 0.964 115.476 114.554 -0.070 0.000 2.564 8 T HA -0.118 4.232 4.350 -0.000 0.000 0.259 8 T C 1.530 176.214 174.700 -0.028 0.000 1.087 8 T CA 1.548 63.621 62.100 -0.045 0.000 1.184 8 T CB -0.390 68.464 68.868 -0.025 0.000 0.864 8 T HN 0.255 nan 8.240 nan 0.000 0.403 9 N N 1.067 119.761 118.700 -0.009 0.000 2.069 9 N HA -0.131 4.609 4.740 -0.000 0.000 0.196 9 N C 1.957 177.493 175.510 0.043 0.000 1.024 9 N CA 1.053 54.117 53.050 0.022 0.000 0.869 9 N CB -1.112 37.395 38.487 0.033 0.000 1.035 9 N HN 0.185 nan 8.380 nan 0.000 0.434 10 V N 1.470 121.385 119.914 0.001 0.000 2.252 10 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 10 V C 2.112 178.234 176.094 0.047 0.000 1.056 10 V CA 1.796 64.099 62.300 0.005 0.000 1.022 10 V CB -0.465 31.179 31.823 -0.298 0.000 0.641 10 V HN 0.380 nan 8.190 nan 0.000 0.445 11 K N 0.221 120.577 120.400 -0.074 0.000 2.209 11 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 11 K C 2.158 178.799 176.600 0.068 0.000 1.048 11 K CA 1.195 57.455 56.287 -0.046 0.000 0.940 11 K CB -0.534 31.911 32.500 -0.090 0.000 0.729 11 K HN 0.576 nan 8.250 nan 0.000 0.451 12 G N 1.705 110.544 108.800 0.065 0.000 2.464 12 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.214 12 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.214 12 G C 1.466 176.415 174.900 0.082 0.000 1.218 12 G CA 0.392 45.529 45.100 0.062 0.000 0.794 12 G HN 0.220 nan 8.290 nan 0.000 0.542 13 I N -0.691 119.938 120.570 0.098 0.000 2.286 13 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 13 I C 2.494 178.640 176.117 0.050 0.000 1.115 13 I CA 0.998 62.320 61.300 0.037 0.000 1.392 13 I CB -0.082 37.939 38.000 0.034 0.000 1.065 13 I HN 0.173 nan 8.210 nan 0.000 0.418 14 F N 0.800 120.770 119.950 0.034 0.000 2.120 14 F HA -0.318 4.209 4.527 -0.000 0.000 0.300 14 F C 2.743 178.569 175.800 0.044 0.000 1.095 14 F CA 2.084 60.129 58.000 0.075 0.000 1.249 14 F CB -0.373 38.672 39.000 0.075 0.000 0.995 14 F HN 0.035 nan 8.300 nan 0.000 0.480 15 S N -0.888 114.924 115.700 0.187 0.000 2.447 15 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 15 S C 1.796 176.421 174.600 0.042 0.000 1.006 15 S CA 0.895 59.154 58.200 0.098 0.000 0.957 15 S CB -0.185 63.057 63.200 0.069 0.000 0.773 15 S HN 0.326 nan 8.310 nan 0.000 0.507 16 K N 0.570 120.964 120.400 -0.010 0.000 2.314 16 K HA 0.201 4.521 4.320 -0.000 0.000 0.198 16 K C 1.618 178.105 176.600 -0.189 0.000 1.045 16 K CA 0.119 56.341 56.287 -0.108 0.000 0.988 16 K CB -0.091 32.295 32.500 -0.190 0.000 0.783 16 K HN 0.288 nan 8.250 nan 0.000 0.484 17 I N 0.742 121.245 120.570 -0.112 0.000 2.077 17 I HA -0.448 3.722 4.170 -0.000 0.000 0.231 17 I C 2.187 178.396 176.117 0.153 0.000 1.011 17 I CA 2.219 63.554 61.300 0.058 0.000 1.304 17 I CB -0.250 37.775 38.000 0.042 0.000 1.019 17 I HN 0.242 nan 8.210 nan 0.000 0.388 18 S N -2.095 113.660 115.700 0.091 0.000 2.769 18 S HA 0.052 4.522 4.470 -0.000 0.000 0.258 18 S C 1.162 175.729 174.600 -0.056 0.000 1.080 18 S CA 0.104 58.317 58.200 0.021 0.000 0.943 18 S CB 0.024 63.253 63.200 0.048 0.000 0.893 18 S HN 0.385 nan 8.310 nan 0.000 0.490 19 S N 1.384 116.971 115.700 -0.190 0.000 2.704 19 S HA 0.406 4.876 4.470 -0.000 0.000 0.241 19 S C 0.172 174.388 174.600 -0.640 0.000 1.264 19 S CA -0.649 57.359 58.200 -0.321 0.000 1.236 19 S CB -0.685 62.336 63.200 -0.299 0.000 0.928 19 S HN 0.569 nan 8.310 nan 0.000 0.492 20 H N -0.391 118.461 119.070 -0.363 0.000 3.771 20 H HA 0.369 4.925 4.556 -0.000 0.000 0.260 20 H C 2.121 177.216 175.328 -0.388 0.000 1.158 20 H CA 0.396 56.085 56.048 -0.598 0.000 1.170 20 H CB 0.169 29.063 29.762 -1.447 0.000 1.539 20 H HN 0.575 nan 8.280 nan 0.000 0.634 21 A N 1.637 124.417 122.820 -0.066 0.000 2.023 21 A HA -0.302 4.018 4.320 -0.000 0.000 0.223 21 A C 2.024 179.686 177.584 0.130 0.000 1.180 21 A CA 2.047 54.174 52.037 0.150 0.000 0.659 21 A CB -0.251 18.825 19.000 0.128 0.000 0.817 21 A HN 0.297 nan 8.150 nan 0.000 0.466 22 E N 0.031 120.257 120.200 0.043 0.000 1.927 22 E HA -0.235 4.115 4.350 -0.000 0.000 0.221 22 E C 1.911 178.578 176.600 0.110 0.000 0.965 22 E CA 1.839 58.270 56.400 0.052 0.000 0.881 22 E CB -0.514 29.187 29.700 0.002 0.000 0.810 22 E HN 0.830 nan 8.360 nan 0.000 0.569 23 E N -0.669 119.596 120.200 0.109 0.000 2.209 23 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 23 E C 2.053 178.815 176.600 0.271 0.000 0.993 23 E CA 1.210 57.705 56.400 0.158 0.000 0.819 23 E CB -0.441 29.344 29.700 0.143 0.000 0.745 23 E HN 0.278 nan 8.360 nan 0.000 0.477 24 Y N 1.634 121.975 120.300 0.068 0.000 2.114 24 Y HA -0.066 4.484 4.550 -0.000 0.000 0.284 24 Y C 2.845 178.841 175.900 0.161 0.000 1.143 24 Y CA 1.182 59.328 58.100 0.076 0.000 1.135 24 Y CB -1.160 37.375 38.460 0.124 0.000 0.980 24 Y HN 0.207 nan 8.280 nan 0.000 0.499 25 G N -0.831 108.170 108.800 0.335 0.000 2.432 25 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 25 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 25 G C 1.936 176.937 174.900 0.168 0.000 1.135 25 G CA 1.042 46.277 45.100 0.225 0.000 0.767 25 G HN 0.483 nan 8.290 nan 0.000 0.550 26 A N 0.769 123.686 122.820 0.162 0.000 1.883 26 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 26 A C 2.136 179.790 177.584 0.116 0.000 1.186 26 A CA 2.075 54.191 52.037 0.133 0.000 0.624 26 A CB -0.494 18.572 19.000 0.109 0.000 0.822 26 A HN 0.460 nan 8.150 nan 0.000 0.444 27 E N -1.018 119.252 120.200 0.117 0.000 2.051 27 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 27 E C 1.961 178.601 176.600 0.067 0.000 0.991 27 E CA 1.559 58.014 56.400 0.092 0.000 0.799 27 E CB -0.171 29.576 29.700 0.078 0.000 0.748 27 E HN 0.527 nan 8.360 nan 0.000 0.449 28 T N 0.902 115.509 114.554 0.089 0.000 2.822 28 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 28 T C 1.618 176.297 174.700 -0.036 0.000 1.064 28 T CA 0.903 63.051 62.100 0.080 0.000 1.131 28 T CB -0.037 68.963 68.868 0.222 0.000 0.858 28 T HN 0.153 nan 8.240 nan 0.000 0.483 29 L N -0.229 120.956 121.223 -0.063 0.000 2.354 29 L HA 0.172 4.511 4.340 -0.000 0.000 0.212 29 L C 2.567 179.291 176.870 -0.244 0.000 1.091 29 L CA 0.607 55.270 54.840 -0.295 0.000 0.828 29 L CB -0.140 41.831 42.059 -0.147 0.000 0.973 29 L HN 0.194 nan 8.230 nan 0.000 0.461 30 E N 0.276 120.509 120.200 0.056 0.000 2.107 30 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 30 E C 2.197 178.861 176.600 0.108 0.000 0.982 30 E CA 0.790 57.306 56.400 0.193 0.000 0.809 30 E CB 0.157 29.955 29.700 0.162 0.000 0.756 30 E HN 0.441 nan 8.360 nan 0.000 0.459 31 R N 0.508 121.017 120.500 0.015 0.000 2.057 31 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 31 R C 2.476 178.732 176.300 -0.074 0.000 1.136 31 R CA 1.127 57.214 56.100 -0.021 0.000 0.952 31 R CB -0.404 29.882 30.300 -0.022 0.000 0.848 31 R HN 0.147 nan 8.270 nan 0.000 0.430 32 M N 0.468 119.985 119.600 -0.138 0.000 2.146 32 M HA -0.232 4.248 4.480 -0.000 0.000 0.256 32 M C 1.207 177.417 176.300 -0.150 0.000 1.075 32 M CA 1.846 57.052 55.300 -0.158 0.000 1.082 32 M CB -0.038 32.343 32.600 -0.365 0.000 1.355 32 M HN 0.056 nan 8.290 nan 0.000 0.402 33 F N -0.673 119.261 119.950 -0.027 0.000 2.293 33 F HA 0.010 4.537 4.527 0.001 0.000 0.297 33 F C 2.137 177.915 175.800 -0.037 0.000 1.089 33 F CA 1.014 58.989 58.000 -0.042 0.000 1.377 33 F CB -0.356 38.593 39.000 -0.084 0.000 1.051 33 F HN 0.153 nan 8.300 nan 0.000 0.511 34 I N -1.467 119.168 120.570 0.107 0.000 3.081 34 I HA -0.114 4.056 4.170 -0.000 0.000 0.274 34 I C 1.907 177.975 176.117 -0.082 0.000 1.178 34 I CA 0.757 62.071 61.300 0.022 0.000 1.460 34 I CB -0.048 37.962 38.000 0.016 0.000 1.137 34 I HN -0.027 nan 8.210 nan 0.000 0.443 35 T N 0.221 114.658 114.554 -0.195 0.000 2.937 35 T HA -0.021 4.329 4.350 -0.000 0.000 0.260 35 T C -0.289 174.010 174.700 -0.668 0.000 1.051 35 T CA 1.144 62.953 62.100 -0.485 0.000 1.141 35 T CB -0.084 68.363 68.868 -0.701 0.000 0.879 35 T HN 0.176 nan 8.240 nan 0.000 0.459 36 Y N 0.759 121.066 120.300 0.012 0.000 2.584 36 Y HA 0.328 4.878 4.550 -0.000 0.000 0.358 36 Y C -2.065 173.868 175.900 0.057 0.000 1.028 36 Y CA -3.309 54.804 58.100 0.023 0.000 1.148 36 Y CB 0.876 39.338 38.460 0.004 0.000 1.126 36 Y HN 0.035 nan 8.280 nan 0.000 0.658 37 P HA -0.252 nan 4.420 nan 0.000 0.220 37 P C 1.070 178.471 177.300 0.168 0.000 1.144 37 P CA 1.424 64.612 63.100 0.148 0.000 0.800 37 P CB 0.357 32.107 31.700 0.083 0.000 0.772 38 Q N 0.401 120.303 119.800 0.170 0.000 2.515 38 Q HA -0.032 4.308 4.340 -0.000 0.000 0.214 38 Q C 1.070 177.197 176.000 0.212 0.000 0.971 38 Q CA 1.419 57.312 55.803 0.150 0.000 0.952 38 Q CB -1.057 27.755 28.738 0.123 0.000 0.999 38 Q HN 0.301 nan 8.270 nan 0.000 0.524 39 T N -2.506 112.211 114.554 0.272 0.000 3.037 39 T HA 0.146 4.496 4.350 -0.000 0.000 0.252 39 T C 1.455 176.481 174.700 0.544 0.000 1.073 39 T CA 0.003 62.330 62.100 0.378 0.000 1.091 39 T CB 0.092 69.085 68.868 0.208 0.000 0.935 39 T HN 0.260 nan 8.240 nan 0.000 0.488 40 K N 1.172 121.841 120.400 0.448 0.000 2.360 40 K HA -0.060 4.260 4.320 -0.000 0.000 0.201 40 K C 2.362 179.141 176.600 0.298 0.000 1.046 40 K CA 1.261 57.776 56.287 0.380 0.000 0.945 40 K CB -0.508 32.068 32.500 0.126 0.000 0.750 40 K HN 0.394 nan 8.250 nan 0.000 0.464 41 T N 0.143 114.807 114.554 0.182 0.000 2.822 41 T HA -0.181 4.169 4.350 -0.000 0.000 0.270 41 T C 1.374 175.969 174.700 -0.176 0.000 1.064 41 T CA 1.333 63.393 62.100 -0.067 0.000 1.131 41 T CB -0.175 68.543 68.868 -0.251 0.000 0.858 41 T HN 0.314 nan 8.240 nan 0.000 0.483 42 Y N -0.907 119.460 120.300 0.112 0.000 2.517 42 Y HA 0.343 4.893 4.550 0.000 0.000 0.281 42 Y C 0.657 176.420 175.900 -0.229 0.000 1.125 42 Y CA -0.182 57.868 58.100 -0.084 0.000 1.283 42 Y CB 0.158 38.509 38.460 -0.182 0.000 1.042 42 Y HN 0.197 nan 8.280 nan 0.000 0.547 43 F N 1.950 121.982 119.950 0.136 0.000 2.611 43 F HA 0.290 4.817 4.527 -0.000 0.000 0.321 43 F C -1.598 174.253 175.800 0.084 0.000 1.208 43 F CA -2.287 55.726 58.000 0.021 0.000 1.249 43 F CB 0.296 39.171 39.000 -0.208 0.000 1.514 43 F HN -0.042 nan 8.300 nan 0.000 0.561 44 P HA -0.204 nan 4.420 nan 0.000 0.216 44 P C 1.410 178.880 177.300 0.284 0.000 1.153 44 P CA 1.788 65.022 63.100 0.223 0.000 0.844 44 P CB -0.015 31.775 31.700 0.149 0.000 0.787 45 H N -1.818 117.341 119.070 0.147 0.000 2.384 45 H HA 0.085 4.642 4.556 0.000 0.000 0.300 45 H C 1.222 176.679 175.328 0.214 0.000 1.057 45 H CA -0.391 55.749 56.048 0.152 0.000 1.370 45 H CB -1.701 28.138 29.762 0.128 0.000 1.417 45 H HN -0.028 nan 8.280 nan 0.000 0.527 46 F N 2.259 121.988 119.950 -0.370 0.000 2.741 46 F HA -0.018 4.509 4.527 -0.000 0.000 0.303 46 F C 0.963 176.703 175.800 -0.100 0.000 1.178 46 F CA 1.007 58.871 58.000 -0.226 0.000 1.335 46 F CB 0.127 39.030 39.000 -0.162 0.000 1.082 46 F HN 0.200 nan 8.300 nan 0.000 0.622 47 D N 0.629 121.052 120.400 0.039 0.000 2.308 47 D HA 0.309 4.949 4.640 -0.000 0.000 0.242 47 D C -0.433 175.884 176.300 0.029 0.000 1.059 47 D CA -0.230 53.798 54.000 0.047 0.000 0.830 47 D CB 0.653 41.463 40.800 0.016 0.000 1.161 47 D HN 0.399 nan 8.370 nan 0.000 0.494 48 L N 3.294 124.504 121.223 -0.021 0.000 3.017 48 L HA 0.262 4.602 4.340 -0.000 0.000 0.255 48 L C -0.106 176.658 176.870 -0.178 0.000 1.247 48 L CA -0.469 54.232 54.840 -0.232 0.000 1.038 48 L CB -0.196 41.587 42.059 -0.461 0.000 1.380 48 L HN 0.341 nan 8.230 nan 0.000 0.548 49 H N -1.497 117.540 119.070 -0.056 0.000 2.562 49 H HA 0.130 4.686 4.556 -0.000 0.000 0.352 49 H C 0.065 175.420 175.328 0.046 0.000 1.125 49 H CA -0.436 55.617 56.048 0.008 0.000 1.379 49 H CB 0.491 30.265 29.762 0.019 0.000 1.464 49 H HN 0.105 nan 8.280 nan 0.000 0.563 50 H N 1.105 120.237 119.070 0.104 0.000 3.157 50 H HA 0.180 4.736 4.556 -0.000 0.000 0.299 50 H C 1.100 176.481 175.328 0.087 0.000 0.961 50 H CA 1.086 57.185 56.048 0.085 0.000 1.428 50 H CB -0.169 29.632 29.762 0.066 0.000 1.459 50 H HN 0.931 nan 8.280 nan 0.000 0.566 51 G N 3.504 112.073 108.800 -0.385 0.000 2.131 51 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.201 51 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.201 51 G C -0.011 174.844 174.900 -0.076 0.000 1.000 51 G CA 0.045 44.985 45.100 -0.266 0.000 0.680 51 G HN 1.076 nan 8.290 nan 0.000 0.514 52 S N -0.169 115.510 115.700 -0.036 0.000 2.465 52 S HA 0.720 5.190 4.470 -0.000 0.000 0.279 52 S C 1.734 176.320 174.600 -0.024 0.000 1.201 52 S CA 0.562 58.752 58.200 -0.016 0.000 1.053 52 S CB 1.815 65.022 63.200 0.011 0.000 0.953 52 S HN 1.744 nan 8.310 nan 0.000 0.488 53 A N 3.517 126.314 122.820 -0.040 0.000 1.940 53 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 53 A C 2.219 179.778 177.584 -0.041 0.000 1.190 53 A CA 2.147 54.163 52.037 -0.036 0.000 0.647 53 A CB -1.145 17.827 19.000 -0.047 0.000 0.821 53 A HN 0.935 nan 8.150 nan 0.000 0.457 54 Q N -0.994 118.731 119.800 -0.125 0.000 2.248 54 Q HA -0.156 4.184 4.340 -0.000 0.000 0.208 54 Q C 1.898 177.951 176.000 0.088 0.000 0.984 54 Q CA 1.632 57.256 55.803 -0.299 0.000 0.875 54 Q CB -0.322 27.969 28.738 -0.745 0.000 0.910 54 Q HN 0.823 nan 8.270 nan 0.000 0.433 55 I N -0.193 120.478 120.570 0.169 0.000 2.494 55 I HA -0.174 3.996 4.170 -0.000 0.000 0.250 55 I C 2.184 178.422 176.117 0.202 0.000 1.112 55 I CA 0.608 62.074 61.300 0.276 0.000 1.438 55 I CB -0.092 38.022 38.000 0.191 0.000 1.111 55 I HN 0.032 nan 8.210 nan 0.000 0.431 56 K N 1.118 121.584 120.400 0.109 0.000 2.032 56 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 56 K C 2.222 178.888 176.600 0.111 0.000 1.048 56 K CA 1.836 58.175 56.287 0.086 0.000 0.927 56 K CB -0.222 32.302 32.500 0.040 0.000 0.712 56 K HN 0.323 nan 8.250 nan 0.000 0.441 57 A N 0.441 123.330 122.820 0.114 0.000 1.832 57 A HA -0.213 4.107 4.320 -0.000 0.000 0.214 57 A C 1.941 179.636 177.584 0.185 0.000 1.200 57 A CA 1.846 53.953 52.037 0.116 0.000 0.610 57 A CB -1.028 18.019 19.000 0.078 0.000 0.842 57 A HN 0.432 nan 8.150 nan 0.000 0.444 58 H N -0.319 118.882 119.070 0.220 0.000 2.353 58 H HA -0.092 4.464 4.556 0.000 0.000 0.298 58 H C 2.091 177.541 175.328 0.203 0.000 1.103 58 H CA 1.972 58.199 56.048 0.298 0.000 1.293 58 H CB -0.493 29.614 29.762 0.575 0.000 1.372 58 H HN 0.407 nan 8.280 nan 0.000 0.501 59 G N 0.082 109.043 108.800 0.269 0.000 2.499 59 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.221 59 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.221 59 G C 1.645 176.599 174.900 0.090 0.000 1.109 59 G CA 0.981 46.177 45.100 0.161 0.000 0.749 59 G HN 0.464 nan 8.290 nan 0.000 0.568 60 K N 0.372 120.817 120.400 0.075 0.000 2.137 60 K HA 0.064 4.384 4.320 -0.000 0.000 0.202 60 K C 2.423 179.028 176.600 0.008 0.000 1.052 60 K CA 0.622 56.938 56.287 0.048 0.000 0.961 60 K CB -0.112 32.417 32.500 0.049 0.000 0.741 60 K HN 0.182 nan 8.250 nan 0.000 0.452 61 K N 0.347 120.722 120.400 -0.041 0.000 2.074 61 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 61 K C 1.963 178.516 176.600 -0.078 0.000 1.048 61 K CA 1.732 57.970 56.287 -0.083 0.000 0.926 61 K CB -0.076 32.310 32.500 -0.191 0.000 0.713 61 K HN 0.006 nan 8.250 nan 0.000 0.444 62 V N 1.088 120.937 119.914 -0.109 0.000 2.407 62 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 62 V C 2.374 178.440 176.094 -0.047 0.000 1.041 62 V CA 1.600 63.856 62.300 -0.074 0.000 1.040 62 V CB -0.689 31.092 31.823 -0.070 0.000 0.671 62 V HN 0.320 nan 8.190 nan 0.000 0.455 63 A N 1.370 124.184 122.820 -0.010 0.000 1.915 63 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 63 A C 2.054 179.680 177.584 0.070 0.000 1.198 63 A CA 2.568 54.627 52.037 0.037 0.000 0.647 63 A CB -0.782 18.277 19.000 0.099 0.000 0.825 63 A HN 0.630 nan 8.150 nan 0.000 0.456 64 N N 0.199 118.932 118.700 0.055 0.000 2.216 64 N HA -0.042 4.698 4.740 -0.000 0.000 0.183 64 N C 1.908 177.459 175.510 0.068 0.000 1.017 64 N CA 1.465 54.557 53.050 0.071 0.000 0.861 64 N CB -0.744 37.770 38.487 0.044 0.000 0.986 64 N HN 0.500 nan 8.380 nan 0.000 0.428 65 A N 1.859 124.698 122.820 0.033 0.000 1.892 65 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 65 A C 2.385 179.999 177.584 0.049 0.000 1.188 65 A CA 1.112 53.164 52.037 0.026 0.000 0.631 65 A CB -0.891 18.112 19.000 0.005 0.000 0.822 65 A HN 0.187 nan 8.150 nan 0.000 0.447 66 L N -0.649 120.610 121.223 0.059 0.000 1.943 66 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 66 L C 2.575 179.598 176.870 0.255 0.000 1.074 66 L CA 1.798 56.730 54.840 0.154 0.000 0.759 66 L CB -0.647 41.514 42.059 0.171 0.000 0.888 66 L HN 0.380 nan 8.230 nan 0.000 0.433 67 I N -0.138 120.650 120.570 0.363 0.000 2.145 67 I HA -0.365 3.805 4.170 -0.000 0.000 0.244 67 I C 2.654 178.828 176.117 0.095 0.000 1.075 67 I CA 1.776 63.266 61.300 0.318 0.000 1.332 67 I CB -0.385 37.844 38.000 0.381 0.000 1.033 67 I HN 0.411 nan 8.210 nan 0.000 0.410 68 E N 1.591 121.854 120.200 0.104 0.000 2.065 68 E HA -0.296 4.054 4.350 -0.000 0.000 0.201 68 E C 2.061 178.715 176.600 0.090 0.000 1.016 68 E CA 2.112 58.562 56.400 0.083 0.000 0.818 68 E CB -0.272 29.459 29.700 0.053 0.000 0.749 68 E HN 0.439 nan 8.360 nan 0.000 0.453 69 A N 0.521 123.401 122.820 0.100 0.000 1.859 69 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 69 A C 2.587 180.211 177.584 0.067 0.000 1.209 69 A CA 2.465 54.598 52.037 0.160 0.000 0.639 69 A CB -1.307 17.864 19.000 0.285 0.000 0.835 69 A HN 0.256 nan 8.150 nan 0.000 0.450 70 V N 0.945 120.781 119.914 -0.131 0.000 2.428 70 V HA -0.348 3.772 4.120 -0.000 0.000 0.255 70 V C 2.219 178.146 176.094 -0.278 0.000 1.080 70 V CA 2.371 64.354 62.300 -0.527 0.000 1.083 70 V CB -1.172 30.041 31.823 -1.016 0.000 0.665 70 V HN 0.581 nan 8.190 nan 0.000 0.461 71 N N -1.087 117.546 118.700 -0.113 0.000 2.300 71 N HA -0.074 4.666 4.740 -0.000 0.000 0.179 71 N C 1.408 176.885 175.510 -0.054 0.000 1.016 71 N CA 1.059 54.080 53.050 -0.049 0.000 0.876 71 N CB -0.238 38.277 38.487 0.046 0.000 0.979 71 N HN 0.602 nan 8.380 nan 0.000 0.432 72 H N 0.000 119.035 119.070 -0.059 0.000 2.524 72 H HA 0.214 4.770 4.556 0.000 0.000 0.297 72 H C 1.361 176.665 175.328 -0.040 0.000 1.115 72 H CA -0.246 55.779 56.048 -0.038 0.000 1.027 72 H CB 0.390 30.145 29.762 -0.012 0.000 1.591 72 H HN 0.138 nan 8.280 nan 0.000 0.543 73 I N 0.694 121.247 120.570 -0.029 0.000 2.194 73 I HA -0.288 3.882 4.170 -0.000 0.000 0.246 73 I C 1.094 177.197 176.117 -0.023 0.000 1.093 73 I CA 1.500 62.755 61.300 -0.076 0.000 1.355 73 I CB 0.201 38.061 38.000 -0.234 0.000 1.046 73 I HN 0.223 nan 8.210 nan 0.000 0.413 74 D N 0.682 121.060 120.400 -0.037 0.000 2.390 74 D HA -0.098 4.542 4.640 -0.000 0.000 0.235 74 D C -0.048 176.259 176.300 0.012 0.000 1.040 74 D CA 0.901 54.888 54.000 -0.022 0.000 0.923 74 D CB -0.269 40.507 40.800 -0.040 0.000 0.886 74 D HN 0.431 nan 8.370 nan 0.000 0.532 75 D N -0.405 120.022 120.400 0.044 0.000 3.496 75 D HA -0.020 4.620 4.640 -0.000 0.000 0.225 75 D C 0.887 177.238 176.300 0.086 0.000 1.490 75 D CA -0.333 53.702 54.000 0.059 0.000 1.147 75 D CB -0.577 40.257 40.800 0.057 0.000 1.335 75 D HN -0.124 nan 8.370 nan 0.000 0.720 76 I N 0.192 120.813 120.570 0.086 0.000 2.530 76 I HA -0.206 3.964 4.170 -0.000 0.000 0.257 76 I C 1.966 178.102 176.117 0.031 0.000 1.179 76 I CA 0.714 62.065 61.300 0.085 0.000 1.440 76 I CB -0.206 37.861 38.000 0.113 0.000 1.087 76 I HN 0.219 nan 8.210 nan 0.000 0.440 77 S N 1.021 116.735 115.700 0.023 0.000 2.387 77 S HA -0.184 4.286 4.470 -0.000 0.000 0.230 77 S C 2.017 176.612 174.600 -0.009 0.000 1.035 77 S CA 1.638 59.838 58.200 0.001 0.000 1.014 77 S CB -0.533 62.670 63.200 0.004 0.000 0.836 77 S HN 0.681 nan 8.310 nan 0.000 0.466 78 G N -0.521 108.283 108.800 0.007 0.000 2.813 78 G HA2 0.334 4.294 3.960 -0.000 0.000 0.209 78 G HA3 0.334 4.294 3.960 -0.000 0.000 0.209 78 G C 0.862 175.673 174.900 -0.148 0.000 1.150 78 G CA 0.637 45.728 45.100 -0.016 0.000 0.785 78 G HN 0.555 nan 8.290 nan 0.000 0.535 79 A N -0.800 121.925 122.820 -0.158 0.000 2.498 79 A HA 0.587 4.907 4.320 -0.000 0.000 0.238 79 A C 1.603 179.116 177.584 -0.117 0.000 1.225 79 A CA -0.022 51.853 52.037 -0.269 0.000 0.978 79 A CB 0.335 19.125 19.000 -0.349 0.000 1.142 79 A HN 0.233 nan 8.150 nan 0.000 0.552 80 L N -0.652 120.535 121.223 -0.060 0.000 2.854 80 L HA 0.029 4.369 4.340 -0.000 0.000 0.249 80 L C 2.577 179.435 176.870 -0.020 0.000 1.091 80 L CA 1.067 55.889 54.840 -0.029 0.000 0.935 80 L CB 0.073 42.119 42.059 -0.022 0.000 1.367 80 L HN 0.473 nan 8.230 nan 0.000 0.524 81 S N 1.667 117.349 115.700 -0.029 0.000 2.389 81 S HA -0.325 4.145 4.470 -0.000 0.000 0.231 81 S C 1.846 176.436 174.600 -0.017 0.000 1.052 81 S CA 1.907 60.091 58.200 -0.027 0.000 1.053 81 S CB -0.549 62.633 63.200 -0.030 0.000 0.886 81 S HN 0.548 nan 8.310 nan 0.000 0.456 82 K N 2.287 122.676 120.400 -0.017 0.000 1.977 82 K HA -0.239 4.080 4.320 -0.000 0.000 0.231 82 K C 2.064 178.670 176.600 0.010 0.000 1.040 82 K CA 2.056 58.337 56.287 -0.010 0.000 1.029 82 K CB -1.416 31.077 32.500 -0.011 0.000 0.737 82 K HN 0.447 nan 8.250 nan 0.000 0.446 83 L N 1.577 122.825 121.223 0.042 0.000 2.151 83 L HA -0.299 4.041 4.340 -0.000 0.000 0.219 83 L C 2.978 179.924 176.870 0.127 0.000 1.083 83 L CA 1.730 56.633 54.840 0.105 0.000 0.782 83 L CB -0.867 41.321 42.059 0.216 0.000 0.891 83 L HN 0.595 nan 8.230 nan 0.000 0.439 84 S N -0.399 115.349 115.700 0.079 0.000 2.413 84 S HA -0.251 4.219 4.470 -0.000 0.000 0.237 84 S C 1.555 176.140 174.600 -0.026 0.000 1.044 84 S CA 1.975 60.194 58.200 0.031 0.000 1.024 84 S CB -0.291 62.885 63.200 -0.040 0.000 0.829 84 S HN 0.473 nan 8.310 nan 0.000 0.475 85 D N 0.371 120.749 120.400 -0.036 0.000 2.224 85 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 85 D C 1.716 177.976 176.300 -0.067 0.000 0.965 85 D CA 0.464 54.424 54.000 -0.067 0.000 0.852 85 D CB -0.293 40.476 40.800 -0.052 0.000 0.947 85 D HN 0.372 nan 8.370 nan 0.000 0.494 86 L N -0.161 121.020 121.223 -0.070 0.000 2.131 86 L HA -0.031 4.309 4.340 -0.000 0.000 0.206 86 L C 1.666 178.426 176.870 -0.183 0.000 1.087 86 L CA 1.784 56.535 54.840 -0.147 0.000 0.767 86 L CB -0.223 41.705 42.059 -0.219 0.000 0.917 86 L HN 0.004 nan 8.230 nan 0.000 0.441 87 H N -1.924 117.168 119.070 0.037 0.000 2.497 87 H HA 0.290 4.846 4.556 0.000 0.000 0.282 87 H C 1.873 177.266 175.328 0.108 0.000 1.003 87 H CA 0.853 56.975 56.048 0.124 0.000 1.307 87 H CB 0.237 30.170 29.762 0.285 0.000 1.437 87 H HN 0.406 nan 8.280 nan 0.000 0.544 88 A N -0.348 122.446 122.820 -0.044 0.000 2.108 88 A HA 0.051 4.371 4.320 -0.000 0.000 0.206 88 A C 1.891 179.185 177.584 -0.483 0.000 1.212 88 A CA 0.493 52.134 52.037 -0.660 0.000 0.843 88 A CB 0.350 18.793 19.000 -0.928 0.000 0.902 88 A HN 0.218 nan 8.150 nan 0.000 0.477 89 Q N -0.558 119.119 119.800 -0.206 0.000 2.388 89 Q HA 0.235 4.575 4.340 -0.000 0.000 0.204 89 Q C 1.835 177.816 176.000 -0.033 0.000 0.946 89 Q CA 1.289 57.025 55.803 -0.113 0.000 0.880 89 Q CB 0.113 28.791 28.738 -0.100 0.000 0.997 89 Q HN 0.424 nan 8.270 nan 0.000 0.552 90 K N -0.282 120.099 120.400 -0.032 0.000 2.035 90 K HA 0.120 4.440 4.320 -0.000 0.000 0.213 90 K C 1.823 178.431 176.600 0.014 0.000 1.027 90 K CA 1.032 57.309 56.287 -0.016 0.000 0.950 90 K CB -0.386 32.091 32.500 -0.039 0.000 0.790 90 K HN 0.074 nan 8.250 nan 0.000 0.448 91 L N 0.763 121.986 121.223 -0.001 0.000 2.129 91 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 91 L C 0.170 177.126 176.870 0.144 0.000 1.087 91 L CA 0.749 55.609 54.840 0.035 0.000 0.757 91 L CB -0.639 41.393 42.059 -0.044 0.000 0.896 91 L HN 0.309 nan 8.230 nan 0.000 0.434 92 R N 0.097 120.705 120.500 0.179 0.000 2.992 92 R HA -0.126 4.214 4.340 -0.000 0.000 0.263 92 R C -0.974 175.531 176.300 0.342 0.000 0.902 92 R CA -0.092 56.199 56.100 0.318 0.000 0.667 92 R CB -1.600 28.850 30.300 0.251 0.000 1.504 92 R HN 0.131 nan 8.270 nan 0.000 0.489 93 V N 0.926 121.031 119.914 0.319 0.000 2.465 93 V HA 0.113 4.233 4.120 -0.000 0.000 0.279 93 V C 0.868 177.056 176.094 0.157 0.000 1.045 93 V CA -0.626 61.690 62.300 0.027 0.000 0.938 93 V CB 1.565 33.295 31.823 -0.154 0.000 0.986 93 V HN 0.249 nan 8.190 nan 0.000 0.467 94 D N 6.098 126.530 120.400 0.055 0.000 2.401 94 D HA 0.141 4.781 4.640 -0.000 0.000 0.254 94 D C -1.530 174.830 176.300 0.100 0.000 1.192 94 D CA -1.787 52.240 54.000 0.046 0.000 0.885 94 D CB 1.956 42.815 40.800 0.098 0.000 1.147 94 D HN 0.244 nan 8.370 nan 0.000 0.478 95 P HA -0.177 nan 4.420 nan 0.000 0.218 95 P C 1.517 178.923 177.300 0.177 0.000 1.146 95 P CA 0.911 64.098 63.100 0.145 0.000 0.813 95 P CB 0.008 31.656 31.700 -0.087 0.000 0.778 96 V N -2.860 117.089 119.914 0.058 0.000 2.594 96 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 96 V C 1.728 177.810 176.094 -0.021 0.000 1.069 96 V CA 1.998 64.302 62.300 0.008 0.000 1.082 96 V CB -1.810 30.002 31.823 -0.018 0.000 0.680 96 V HN 0.102 nan 8.190 nan 0.000 0.469 97 N N -0.007 118.677 118.700 -0.027 0.000 2.216 97 N HA 0.035 4.775 4.740 -0.000 0.000 0.183 97 N C 1.636 177.027 175.510 -0.199 0.000 1.017 97 N CA 1.353 54.306 53.050 -0.163 0.000 0.861 97 N CB -0.283 38.039 38.487 -0.275 0.000 0.986 97 N HN 0.521 nan 8.380 nan 0.000 0.428 98 F N 1.954 121.826 119.950 -0.130 0.000 2.120 98 F HA -0.189 4.338 4.527 0.000 0.000 0.300 98 F C 2.220 177.951 175.800 -0.115 0.000 1.095 98 F CA 1.183 59.105 58.000 -0.129 0.000 1.249 98 F CB -0.201 38.722 39.000 -0.128 0.000 0.995 98 F HN -0.061 nan 8.300 nan 0.000 0.480 99 K N 0.572 121.017 120.400 0.075 0.000 2.009 99 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 99 K C 1.982 178.547 176.600 -0.057 0.000 1.049 99 K CA 1.844 58.131 56.287 -0.000 0.000 0.929 99 K CB -0.857 31.626 32.500 -0.028 0.000 0.714 99 K HN 0.259 nan 8.250 nan 0.000 0.440 100 L N 1.162 122.289 121.223 -0.160 0.000 1.976 100 L HA -0.270 4.070 4.340 -0.000 0.000 0.223 100 L C 2.642 179.470 176.870 -0.070 0.000 1.081 100 L CA 1.489 56.164 54.840 -0.274 0.000 0.784 100 L CB -0.811 40.997 42.059 -0.419 0.000 0.896 100 L HN 0.237 nan 8.230 nan 0.000 0.438 101 L N -0.209 120.965 121.223 -0.082 0.000 2.191 101 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 101 L C 2.285 179.168 176.870 0.022 0.000 1.103 101 L CA 1.570 56.378 54.840 -0.053 0.000 0.769 101 L CB -0.503 41.475 42.059 -0.134 0.000 0.908 101 L HN 0.273 nan 8.230 nan 0.000 0.438 102 G N -0.919 107.900 108.800 0.032 0.000 2.448 102 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 102 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 102 G C 1.411 176.397 174.900 0.144 0.000 1.135 102 G CA 0.634 45.785 45.100 0.086 0.000 0.784 102 G HN 0.485 nan 8.290 nan 0.000 0.543 103 Q N 0.018 119.884 119.800 0.111 0.000 2.079 103 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 103 Q C 2.377 178.450 176.000 0.123 0.000 0.974 103 Q CA 1.897 57.774 55.803 0.125 0.000 0.840 103 Q CB -0.775 28.036 28.738 0.122 0.000 0.898 103 Q HN 0.353 nan 8.270 nan 0.000 0.430 104 C N -0.168 119.211 119.300 0.131 0.000 2.440 104 C HA -0.032 4.428 4.460 -0.000 0.000 0.278 104 C C 2.353 177.399 174.990 0.093 0.000 1.295 104 C CA 0.543 59.618 59.018 0.094 0.000 1.738 104 C CB -1.349 26.439 27.740 0.079 0.000 1.987 104 C HN 0.667 nan 8.230 nan 0.000 0.492 105 F N 1.429 121.375 119.950 -0.006 0.000 2.186 105 F HA -0.023 4.504 4.527 0.000 0.000 0.299 105 F C 2.027 177.820 175.800 -0.011 0.000 1.090 105 F CA 1.428 59.417 58.000 -0.018 0.000 1.307 105 F CB -0.381 38.619 39.000 -0.000 0.000 1.019 105 F HN 0.103 nan 8.300 nan 0.000 0.489 106 L N -1.033 120.229 121.223 0.065 0.000 2.291 106 L HA -0.147 4.193 4.340 -0.000 0.000 0.214 106 L C 2.127 178.951 176.870 -0.077 0.000 1.120 106 L CA 0.333 55.176 54.840 0.005 0.000 0.799 106 L CB -0.672 41.480 42.059 0.155 0.000 0.925 106 L HN 0.021 nan 8.230 nan 0.000 0.446 107 V N -0.880 118.996 119.914 -0.064 0.000 2.232 107 V HA -0.220 3.900 4.120 -0.000 0.000 0.239 107 V C 2.400 178.407 176.094 -0.146 0.000 1.040 107 V CA 1.384 63.631 62.300 -0.089 0.000 0.996 107 V CB -0.368 31.425 31.823 -0.050 0.000 0.638 107 V HN 0.086 nan 8.190 nan 0.000 0.453 108 V N 0.206 120.027 119.914 -0.155 0.000 2.277 108 V HA -0.387 3.733 4.120 -0.000 0.000 0.261 108 V C 2.403 178.327 176.094 -0.284 0.000 1.091 108 V CA 2.660 64.832 62.300 -0.213 0.000 1.090 108 V CB -0.838 30.807 31.823 -0.296 0.000 0.704 108 V HN 0.414 nan 8.190 nan 0.000 0.455 109 V N -0.287 119.383 119.914 -0.407 0.000 2.343 109 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 109 V C 2.555 178.572 176.094 -0.129 0.000 1.051 109 V CA 2.082 64.192 62.300 -0.317 0.000 1.036 109 V CB -1.085 30.521 31.823 -0.362 0.000 0.654 109 V HN 0.637 nan 8.190 nan 0.000 0.451 110 A N -0.834 121.903 122.820 -0.139 0.000 2.121 110 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 110 A C 2.091 179.590 177.584 -0.142 0.000 1.154 110 A CA 1.267 53.237 52.037 -0.112 0.000 0.679 110 A CB -0.493 18.432 19.000 -0.125 0.000 0.795 110 A HN 0.552 nan 8.150 nan 0.000 0.458 111 I N -1.854 118.600 120.570 -0.193 0.000 3.226 111 I HA -0.028 4.142 4.170 -0.000 0.000 0.277 111 I C 1.614 177.429 176.117 -0.503 0.000 1.243 111 I CA 0.590 61.703 61.300 -0.312 0.000 1.459 111 I CB -0.095 37.704 38.000 -0.336 0.000 1.093 111 I HN 0.393 nan 8.210 nan 0.000 0.453 112 H N -0.591 118.275 119.070 -0.340 0.000 2.827 112 H HA 0.274 4.830 4.556 -0.000 0.000 0.269 112 H C -0.009 174.752 175.328 -0.946 0.000 1.031 112 H CA 0.406 56.102 56.048 -0.586 0.000 1.202 112 H CB 0.800 30.167 29.762 -0.658 0.000 1.511 112 H HN 0.350 nan 8.280 nan 0.000 0.517 113 H N -0.114 118.948 119.070 -0.013 0.000 3.186 113 H HA 0.118 4.674 4.556 -0.000 0.000 0.219 113 H C -2.238 173.072 175.328 -0.031 0.000 1.393 113 H CA -1.086 54.959 56.048 -0.005 0.000 1.183 113 H CB 0.776 30.549 29.762 0.017 0.000 2.346 113 H HN 0.194 nan 8.280 nan 0.000 0.535 114 P HA -0.084 nan 4.420 nan 0.000 0.249 114 P C 1.185 178.483 177.300 -0.003 0.000 1.227 114 P CA 0.954 64.036 63.100 -0.029 0.000 0.753 114 P CB 0.104 31.762 31.700 -0.071 0.000 0.966 115 S N -2.383 113.335 115.700 0.030 0.000 2.593 115 S HA 0.348 4.818 4.470 -0.000 0.000 0.235 115 S C 1.859 176.486 174.600 0.045 0.000 1.059 115 S CA 0.353 58.571 58.200 0.030 0.000 0.953 115 S CB -0.387 62.828 63.200 0.026 0.000 0.897 115 S HN 0.069 nan 8.310 nan 0.000 0.507 116 A N 1.411 124.273 122.820 0.071 0.000 1.970 116 A HA 0.400 4.720 4.320 -0.000 0.000 0.216 116 A C 1.438 179.055 177.584 0.055 0.000 1.170 116 A CA 0.621 52.695 52.037 0.061 0.000 0.645 116 A CB -0.527 18.508 19.000 0.058 0.000 0.816 116 A HN 0.539 nan 8.150 nan 0.000 0.447 117 L N 2.594 123.850 121.223 0.056 0.000 2.821 117 L HA 0.179 4.519 4.340 -0.000 0.000 0.239 117 L C 1.057 177.962 176.870 0.057 0.000 1.391 117 L CA 0.264 55.140 54.840 0.059 0.000 1.231 117 L CB -1.373 40.707 42.059 0.035 0.000 1.598 117 L HN 0.429 nan 8.230 nan 0.000 0.428 118 T N -1.014 113.575 114.554 0.059 0.000 2.616 118 T HA 0.147 4.497 4.350 -0.000 0.000 0.327 118 T C -1.457 173.296 174.700 0.089 0.000 1.049 118 T CA -0.660 61.473 62.100 0.055 0.000 1.022 118 T CB -0.042 68.854 68.868 0.046 0.000 1.009 118 T HN 0.190 nan 8.240 nan 0.000 0.535 119 P HA -0.033 nan 4.420 nan 0.000 0.202 119 P C 1.463 178.824 177.300 0.102 0.000 1.171 119 P CA 1.054 64.219 63.100 0.108 0.000 0.925 119 P CB -0.191 31.551 31.700 0.070 0.000 0.760 120 E N -0.853 119.385 120.200 0.063 0.000 2.301 120 E HA -0.150 4.200 4.350 -0.000 0.000 0.202 120 E C 1.751 178.382 176.600 0.052 0.000 1.017 120 E CA 0.929 57.356 56.400 0.045 0.000 0.831 120 E CB -0.959 28.761 29.700 0.033 0.000 0.742 120 E HN 0.051 nan 8.360 nan 0.000 0.491 121 V N -0.240 119.720 119.914 0.077 0.000 2.878 121 V HA -0.130 3.990 4.120 -0.000 0.000 0.250 121 V C 2.105 178.279 176.094 0.133 0.000 1.075 121 V CA 1.364 63.718 62.300 0.090 0.000 1.096 121 V CB -0.290 31.585 31.823 0.087 0.000 0.724 121 V HN 0.474 nan 8.190 nan 0.000 0.467 122 H N 0.490 119.592 119.070 0.054 0.000 2.470 122 H HA 0.032 4.588 4.556 -0.000 0.000 0.289 122 H C 2.109 177.479 175.328 0.070 0.000 1.033 122 H CA 1.207 57.291 56.048 0.060 0.000 1.331 122 H CB 0.413 30.200 29.762 0.042 0.000 1.414 122 H HN 0.389 nan 8.280 nan 0.000 0.545 123 A N 0.356 123.080 122.820 -0.160 0.000 1.968 123 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 123 A C 2.523 180.056 177.584 -0.086 0.000 1.169 123 A CA 1.283 53.202 52.037 -0.198 0.000 0.638 123 A CB -0.338 18.617 19.000 -0.075 0.000 0.812 123 A HN 0.454 nan 8.150 nan 0.000 0.446 124 S N -0.426 115.270 115.700 -0.007 0.000 2.395 124 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 124 S C 1.664 176.334 174.600 0.117 0.000 1.027 124 S CA 0.944 59.170 58.200 0.045 0.000 0.965 124 S CB -0.291 62.936 63.200 0.044 0.000 0.812 124 S HN 0.364 nan 8.310 nan 0.000 0.482 125 L N 2.393 123.701 121.223 0.142 0.000 2.275 125 L HA -0.042 4.298 4.340 -0.000 0.000 0.215 125 L C 1.793 178.785 176.870 0.202 0.000 1.119 125 L CA 1.462 56.461 54.840 0.264 0.000 0.790 125 L CB -0.748 41.477 42.059 0.278 0.000 0.919 125 L HN 0.215 nan 8.230 nan 0.000 0.443 126 D N -0.671 119.752 120.400 0.040 0.000 2.085 126 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 126 D C 2.041 178.362 176.300 0.035 0.000 0.981 126 D CA 1.570 55.560 54.000 -0.017 0.000 0.834 126 D CB 0.095 40.789 40.800 -0.177 0.000 0.992 126 D HN 0.244 nan 8.370 nan 0.000 0.457 127 K N -0.549 119.876 120.400 0.043 0.000 2.020 127 K HA -0.162 4.158 4.320 -0.000 0.000 0.212 127 K C 2.193 178.864 176.600 0.119 0.000 1.050 127 K CA 1.394 57.718 56.287 0.061 0.000 0.929 127 K CB -0.597 31.938 32.500 0.059 0.000 0.714 127 K HN 0.158 nan 8.250 nan 0.000 0.443 128 F N 2.091 122.052 119.950 0.018 0.000 2.091 128 F HA -0.191 4.336 4.527 0.000 0.000 0.299 128 F C 1.694 177.515 175.800 0.035 0.000 1.103 128 F CA 1.452 59.468 58.000 0.027 0.000 1.228 128 F CB -0.442 38.589 39.000 0.052 0.000 0.984 128 F HN -0.081 nan 8.300 nan 0.000 0.477 129 L N -1.021 120.104 121.223 -0.163 0.000 2.362 129 L HA -0.239 4.101 4.340 -0.000 0.000 0.219 129 L C 2.336 179.112 176.870 -0.158 0.000 1.134 129 L CA 0.741 55.430 54.840 -0.251 0.000 0.807 129 L CB -0.766 41.258 42.059 -0.059 0.000 0.927 129 L HN 0.280 nan 8.230 nan 0.000 0.447 130 C N -0.966 118.284 119.300 -0.083 0.000 2.512 130 C HA 0.152 4.612 4.460 -0.000 0.000 0.276 130 C C 2.948 177.893 174.990 -0.076 0.000 1.368 130 C CA 0.387 59.366 59.018 -0.065 0.000 1.755 130 C CB -0.554 27.169 27.740 -0.029 0.000 2.008 130 C HN 0.579 nan 8.230 nan 0.000 0.511 131 A N 0.442 123.228 122.820 -0.056 0.000 1.970 131 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 131 A C 2.136 179.672 177.584 -0.079 0.000 1.170 131 A CA 1.571 53.592 52.037 -0.027 0.000 0.645 131 A CB -0.383 18.660 19.000 0.070 0.000 0.816 131 A HN 0.357 nan 8.150 nan 0.000 0.447 132 V N -0.376 119.430 119.914 -0.181 0.000 2.446 132 V HA -0.045 4.075 4.120 -0.000 0.000 0.244 132 V C 2.807 178.784 176.094 -0.194 0.000 1.039 132 V CA 1.421 63.600 62.300 -0.201 0.000 1.045 132 V CB -1.350 30.271 31.823 -0.335 0.000 0.681 132 V HN 0.546 nan 8.190 nan 0.000 0.459 133 G N 0.432 109.111 108.800 -0.202 0.000 2.513 133 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 133 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 133 G C 1.750 176.465 174.900 -0.308 0.000 1.160 133 G CA 1.290 46.231 45.100 -0.266 0.000 0.767 133 G HN 0.606 nan 8.290 nan 0.000 0.571 134 A N -0.299 122.407 122.820 -0.190 0.000 1.972 134 A HA 0.128 4.448 4.320 -0.000 0.000 0.219 134 A C 2.599 180.102 177.584 -0.135 0.000 1.169 134 A CA 1.847 53.796 52.037 -0.146 0.000 0.635 134 A CB -0.429 18.519 19.000 -0.087 0.000 0.810 134 A HN 0.281 nan 8.150 nan 0.000 0.446 135 V N -0.437 119.400 119.914 -0.129 0.000 2.239 135 V HA -0.186 3.934 4.120 -0.000 0.000 0.242 135 V C 2.370 178.390 176.094 -0.124 0.000 1.038 135 V CA 1.754 63.994 62.300 -0.100 0.000 1.002 135 V CB -0.832 30.949 31.823 -0.071 0.000 0.641 135 V HN 0.476 nan 8.190 nan 0.000 0.449 136 L N 1.057 122.186 121.223 -0.157 0.000 2.197 136 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 136 L C 2.350 179.107 176.870 -0.187 0.000 1.095 136 L CA 2.567 57.322 54.840 -0.141 0.000 0.764 136 L CB -1.338 40.617 42.059 -0.173 0.000 0.897 136 L HN 0.669 nan 8.230 nan 0.000 0.436 137 T N -4.970 109.419 114.554 -0.275 0.000 3.163 137 T HA 0.325 4.675 4.350 -0.000 0.000 0.252 137 T C 1.767 176.441 174.700 -0.043 0.000 1.056 137 T CA 0.332 62.366 62.100 -0.110 0.000 0.947 137 T CB -0.015 68.750 68.868 -0.172 0.000 1.016 137 T HN 0.189 nan 8.240 nan 0.000 0.554 138 A N 3.042 125.802 122.820 -0.101 0.000 1.892 138 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 138 A C 2.328 179.866 177.584 -0.077 0.000 1.188 138 A CA 1.174 53.169 52.037 -0.071 0.000 0.631 138 A CB -0.491 18.468 19.000 -0.069 0.000 0.822 138 A HN 0.387 nan 8.150 nan 0.000 0.447 139 K N -1.051 119.253 120.400 -0.160 0.000 2.442 139 K HA -0.142 4.178 4.320 -0.000 0.000 0.199 139 K C 0.502 177.011 176.600 -0.153 0.000 1.044 139 K CA 0.872 57.047 56.287 -0.188 0.000 0.941 139 K CB -0.376 31.956 32.500 -0.281 0.000 0.759 139 K HN 0.684 nan 8.250 nan 0.000 0.472 140 Y N 0.669 120.949 120.300 -0.034 0.000 2.495 140 Y HA 0.142 4.692 4.550 -0.000 0.000 0.293 140 Y C 0.621 176.503 175.900 -0.030 0.000 1.186 140 Y CA -0.116 57.967 58.100 -0.029 0.000 1.266 140 Y CB 0.119 38.554 38.460 -0.043 0.000 1.101 140 Y HN -0.051 nan 8.280 nan 0.000 0.517 141 R N 0.000 120.554 120.500 0.091 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.129 56.100 0.049 0.000 0.921 141 R CB 0.000 30.318 30.300 0.030 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535