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 1mko_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.149 176.094 0.092 0.000 1.182 1 V CA 0.000 62.341 62.300 0.069 0.000 1.235 1 V CB 0.000 31.870 31.823 0.078 0.000 1.184 2 H N 1.494 120.562 119.070 -0.003 0.000 2.623 2 H HA 0.704 5.260 4.556 -0.000 0.000 0.299 2 H C -0.770 174.546 175.328 -0.020 0.000 1.052 2 H CA -0.360 55.681 56.048 -0.011 0.000 1.231 2 H CB 0.956 30.714 29.762 -0.006 0.000 1.389 2 H HN 0.306 nan 8.280 nan 0.000 0.469 3 L N 4.205 125.179 121.223 -0.416 0.000 2.350 3 L HA 0.242 4.582 4.340 -0.000 0.000 0.275 3 L C 0.742 177.291 176.870 -0.535 0.000 1.099 3 L CA -0.163 54.461 54.840 -0.360 0.000 0.808 3 L CB 1.311 43.223 42.059 -0.245 0.000 1.149 3 L HN 0.818 nan 8.230 nan 0.000 0.442 4 T N 0.638 115.001 114.554 -0.318 0.000 2.860 4 T HA 0.212 4.562 4.350 -0.000 0.000 0.299 4 T C -1.662 172.936 174.700 -0.171 0.000 1.045 4 T CA -1.318 60.651 62.100 -0.218 0.000 1.071 4 T CB 0.748 69.559 68.868 -0.096 0.000 0.985 4 T HN 0.540 nan 8.240 nan 0.000 0.537 5 P HA -0.126 nan 4.420 nan 0.000 0.219 5 P C 1.284 178.540 177.300 -0.073 0.000 1.146 5 P CA 0.897 63.949 63.100 -0.079 0.000 0.808 5 P CB 0.179 31.855 31.700 -0.040 0.000 0.779 6 E N 0.682 120.842 120.200 -0.066 0.000 2.072 6 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 6 E C 1.921 178.477 176.600 -0.074 0.000 0.982 6 E CA 1.084 57.450 56.400 -0.057 0.000 0.803 6 E CB -0.081 29.592 29.700 -0.045 0.000 0.755 6 E HN 0.365 nan 8.360 nan 0.000 0.453 7 E N 0.480 120.622 120.200 -0.096 0.000 2.072 7 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 7 E C 2.140 178.654 176.600 -0.143 0.000 0.982 7 E CA 0.768 57.098 56.400 -0.117 0.000 0.803 7 E CB -0.036 29.585 29.700 -0.131 0.000 0.755 7 E HN 0.056 nan 8.360 nan 0.000 0.453 8 K N 1.064 121.376 120.400 -0.146 0.000 2.044 8 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 8 K C 2.294 178.822 176.600 -0.120 0.000 1.049 8 K CA 1.868 58.065 56.287 -0.151 0.000 0.927 8 K CB -0.103 32.314 32.500 -0.138 0.000 0.713 8 K HN 0.114 nan 8.250 nan 0.000 0.443 9 S N -0.480 115.169 115.700 -0.085 0.000 2.481 9 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 9 S C 1.968 176.541 174.600 -0.044 0.000 0.996 9 S CA 0.628 58.795 58.200 -0.055 0.000 0.942 9 S CB 0.066 63.242 63.200 -0.039 0.000 0.768 9 S HN 0.384 nan 8.310 nan 0.000 0.520 10 A N 2.162 124.944 122.820 -0.063 0.000 1.898 10 A HA 0.160 4.480 4.320 -0.000 0.000 0.214 10 A C 2.489 180.058 177.584 -0.025 0.000 1.183 10 A CA 1.355 53.366 52.037 -0.043 0.000 0.622 10 A CB -1.154 17.811 19.000 -0.057 0.000 0.824 10 A HN 0.922 nan 8.150 nan 0.000 0.444 11 V N -2.292 117.544 119.914 -0.130 0.000 2.261 11 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 11 V C 2.202 178.314 176.094 0.031 0.000 1.047 11 V CA 2.712 64.878 62.300 -0.222 0.000 1.015 11 V CB -2.052 29.381 31.823 -0.651 0.000 0.642 11 V HN 0.396 nan 8.190 nan 0.000 0.446 12 T N 1.093 115.633 114.554 -0.024 0.000 2.737 12 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 12 T C 2.134 176.907 174.700 0.121 0.000 1.040 12 T CA 2.235 64.365 62.100 0.050 0.000 1.142 12 T CB -0.659 68.202 68.868 -0.011 0.000 0.861 12 T HN 0.809 nan 8.240 nan 0.000 0.456 13 A N 0.952 123.818 122.820 0.077 0.000 1.855 13 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 13 A C 2.262 179.898 177.584 0.086 0.000 1.191 13 A CA 1.257 53.334 52.037 0.068 0.000 0.613 13 A CB -0.842 18.176 19.000 0.030 0.000 0.829 13 A HN 0.410 nan 8.150 nan 0.000 0.442 14 L N -1.244 120.032 121.223 0.088 0.000 2.056 14 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 14 L C 2.339 179.283 176.870 0.124 0.000 1.078 14 L CA 1.706 56.527 54.840 -0.032 0.000 0.749 14 L CB -0.446 41.558 42.059 -0.091 0.000 0.901 14 L HN 0.686 nan 8.230 nan 0.000 0.433 15 W N 0.395 121.762 121.300 0.112 0.000 2.338 15 W HA -0.201 4.458 4.660 -0.001 0.000 0.304 15 W C 1.985 178.575 176.519 0.118 0.000 1.212 15 W CA 1.478 58.917 57.345 0.157 0.000 1.264 15 W CB -0.451 29.116 29.460 0.178 0.000 1.142 15 W HN 0.385 nan 8.180 nan 0.000 0.512 16 G N 0.605 109.562 108.800 0.262 0.000 2.499 16 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.221 16 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.221 16 G C 1.398 176.336 174.900 0.063 0.000 1.109 16 G CA 0.849 46.029 45.100 0.133 0.000 0.749 16 G HN 0.275 nan 8.290 nan 0.000 0.568 17 K N -0.460 119.999 120.400 0.098 0.000 2.374 17 K HA 0.270 4.590 4.320 -0.000 0.000 0.196 17 K C 0.122 176.788 176.600 0.110 0.000 1.023 17 K CA -0.366 56.003 56.287 0.137 0.000 1.103 17 K CB 1.066 33.732 32.500 0.276 0.000 0.848 17 K HN 0.100 nan 8.250 nan 0.000 0.528 18 V N 3.025 122.923 119.914 -0.026 0.000 2.508 18 V HA -0.017 4.103 4.120 -0.000 0.000 0.281 18 V C 0.165 176.092 176.094 -0.278 0.000 1.041 18 V CA -0.691 61.484 62.300 -0.209 0.000 1.016 18 V CB 0.712 32.173 31.823 -0.604 0.000 0.984 18 V HN 0.313 nan 8.190 nan 0.000 0.478 19 N N 5.051 123.588 118.700 -0.272 0.000 2.416 19 N HA -0.013 4.727 4.740 -0.000 0.000 0.271 19 N C 0.780 176.145 175.510 -0.242 0.000 1.245 19 N CA 0.409 53.320 53.050 -0.231 0.000 0.940 19 N CB 1.446 39.791 38.487 -0.238 0.000 1.175 19 N HN 0.463 nan 8.380 nan 0.000 0.483 20 V N 3.510 123.305 119.914 -0.198 0.000 2.407 20 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 20 V C 1.061 177.090 176.094 -0.109 0.000 1.055 20 V CA 1.831 64.034 62.300 -0.161 0.000 1.049 20 V CB -0.194 31.570 31.823 -0.099 0.000 0.662 20 V HN 0.653 nan 8.190 nan 0.000 0.455 21 D N -0.990 119.351 120.400 -0.099 0.000 2.363 21 D HA -0.063 4.577 4.640 -0.000 0.000 0.220 21 D C 1.726 177.972 176.300 -0.089 0.000 0.994 21 D CA 0.689 54.644 54.000 -0.075 0.000 0.890 21 D CB 0.627 41.389 40.800 -0.064 0.000 0.906 21 D HN 0.528 nan 8.370 nan 0.000 0.530 22 E N -0.543 119.579 120.200 -0.129 0.000 2.475 22 E HA 0.030 4.380 4.350 -0.000 0.000 0.205 22 E C 1.931 178.434 176.600 -0.162 0.000 0.822 22 E CA 0.028 56.343 56.400 -0.142 0.000 1.240 22 E CB 0.176 29.773 29.700 -0.172 0.000 1.222 22 E HN -0.164 nan 8.360 nan 0.000 0.581 23 V N 0.822 120.606 119.914 -0.216 0.000 2.380 23 V HA -0.237 3.883 4.120 -0.000 0.000 0.251 23 V C 2.206 178.226 176.094 -0.123 0.000 1.063 23 V CA 2.155 64.329 62.300 -0.210 0.000 1.055 23 V CB -1.034 30.623 31.823 -0.276 0.000 0.657 23 V HN 0.446 nan 8.190 nan 0.000 0.455 24 G N 0.062 108.810 108.800 -0.088 0.000 2.459 24 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 24 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 24 G C 1.649 176.538 174.900 -0.018 0.000 1.183 24 G CA 0.945 46.031 45.100 -0.024 0.000 0.776 24 G HN 0.588 nan 8.290 nan 0.000 0.552 25 G N 0.379 109.161 108.800 -0.030 0.000 2.440 25 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 25 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 25 G C 1.565 176.441 174.900 -0.039 0.000 1.154 25 G CA 1.298 46.384 45.100 -0.022 0.000 0.767 25 G HN 0.503 nan 8.290 nan 0.000 0.552 26 E N 0.308 120.473 120.200 -0.059 0.000 2.033 26 E HA -0.081 4.269 4.350 -0.000 0.000 0.199 26 E C 2.906 179.468 176.600 -0.064 0.000 1.011 26 E CA 1.431 57.791 56.400 -0.067 0.000 0.815 26 E CB -0.317 29.344 29.700 -0.065 0.000 0.755 26 E HN 0.345 nan 8.360 nan 0.000 0.451 27 A N 0.707 123.494 122.820 -0.055 0.000 1.883 27 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 27 A C 2.259 179.837 177.584 -0.010 0.000 1.186 27 A CA 1.361 53.376 52.037 -0.037 0.000 0.624 27 A CB -0.847 18.128 19.000 -0.042 0.000 0.822 27 A HN 0.331 nan 8.150 nan 0.000 0.444 28 L N -0.886 120.336 121.223 -0.002 0.000 1.994 28 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 28 L C 2.774 179.608 176.870 -0.061 0.000 1.071 28 L CA 1.571 56.401 54.840 -0.017 0.000 0.745 28 L CB -0.871 41.174 42.059 -0.023 0.000 0.892 28 L HN 0.510 nan 8.230 nan 0.000 0.431 29 G N -0.702 108.063 108.800 -0.058 0.000 2.446 29 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 29 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 29 G C 1.658 176.515 174.900 -0.072 0.000 1.168 29 G CA 0.668 45.729 45.100 -0.065 0.000 0.771 29 G HN 0.303 nan 8.290 nan 0.000 0.551 30 R N -0.503 119.953 120.500 -0.073 0.000 2.096 30 R HA 0.007 4.347 4.340 -0.000 0.000 0.235 30 R C 2.556 178.810 176.300 -0.076 0.000 1.127 30 R CA 1.150 57.196 56.100 -0.089 0.000 0.968 30 R CB -0.494 29.748 30.300 -0.096 0.000 0.861 30 R HN 0.401 nan 8.270 nan 0.000 0.440 31 L N 1.110 122.327 121.223 -0.009 0.000 2.042 31 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 31 L C 1.903 178.768 176.870 -0.009 0.000 1.076 31 L CA 1.703 56.589 54.840 0.078 0.000 0.749 31 L CB -0.241 41.893 42.059 0.124 0.000 0.893 31 L HN 0.150 nan 8.230 nan 0.000 0.432 32 L N -1.615 119.578 121.223 -0.050 0.000 2.083 32 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 32 L C 2.405 179.205 176.870 -0.116 0.000 1.083 32 L CA 0.937 55.733 54.840 -0.073 0.000 0.752 32 L CB -0.738 41.286 42.059 -0.059 0.000 0.899 32 L HN 0.162 nan 8.230 nan 0.000 0.433 33 V N -0.836 119.002 119.914 -0.126 0.000 2.379 33 V HA -0.173 3.946 4.120 -0.000 0.000 0.245 33 V C 2.331 178.290 176.094 -0.224 0.000 1.044 33 V CA 1.212 63.428 62.300 -0.140 0.000 1.036 33 V CB 0.039 31.789 31.823 -0.122 0.000 0.664 33 V HN 0.185 nan 8.190 nan 0.000 0.453 34 V N -1.576 118.131 119.914 -0.344 0.000 2.591 34 V HA -0.064 4.056 4.120 -0.000 0.000 0.249 34 V C 0.595 176.159 176.094 -0.882 0.000 1.053 34 V CA 1.120 63.053 62.300 -0.613 0.000 1.068 34 V CB -0.477 30.886 31.823 -0.766 0.000 0.689 34 V HN 0.601 nan 8.190 nan 0.000 0.462 35 Y N 0.167 120.236 120.300 -0.385 0.000 2.863 35 Y HA 0.408 4.957 4.550 -0.000 0.000 0.348 35 Y C -1.762 173.609 175.900 -0.881 0.000 1.028 35 Y CA -3.050 54.492 58.100 -0.930 0.000 1.213 35 Y CB 0.534 38.278 38.460 -1.194 0.000 1.120 35 Y HN 0.108 nan 8.280 nan 0.000 0.598 36 P HA -0.187 nan 4.420 nan 0.000 0.223 36 P C 1.173 178.439 177.300 -0.057 0.000 1.144 36 P CA 1.433 64.443 63.100 -0.149 0.000 0.783 36 P CB -0.065 31.626 31.700 -0.015 0.000 0.771 37 W N 1.040 122.431 121.300 0.151 0.000 2.392 37 W HA -0.133 4.527 4.660 -0.000 0.000 0.279 37 W C 1.734 178.371 176.519 0.196 0.000 1.225 37 W CA 1.668 59.091 57.345 0.130 0.000 1.233 37 W CB -2.556 26.974 29.460 0.118 0.000 1.122 37 W HN -0.049 nan 8.180 nan 0.000 0.561 38 T N -1.270 113.180 114.554 -0.174 0.000 2.803 38 T HA -0.296 4.054 4.350 -0.000 0.000 0.269 38 T C 1.596 176.511 174.700 0.359 0.000 1.052 38 T CA 1.823 64.065 62.100 0.237 0.000 1.136 38 T CB -0.801 68.132 68.868 0.108 0.000 0.864 38 T HN 0.483 nan 8.240 nan 0.000 0.467 39 Q N 0.691 120.598 119.800 0.178 0.000 2.152 39 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 39 Q C 2.500 178.582 176.000 0.136 0.000 0.985 39 Q CA 1.625 57.534 55.803 0.177 0.000 0.863 39 Q CB -0.350 28.436 28.738 0.081 0.000 0.904 39 Q HN 0.606 nan 8.270 nan 0.000 0.422 40 R N 0.159 120.685 120.500 0.043 0.000 2.170 40 R HA -0.165 4.174 4.340 -0.000 0.000 0.242 40 R C 1.446 177.565 176.300 -0.301 0.000 1.145 40 R CA 1.224 57.241 56.100 -0.138 0.000 0.984 40 R CB -0.118 30.044 30.300 -0.229 0.000 0.869 40 R HN 0.216 nan 8.270 nan 0.000 0.455 41 F N -1.117 118.745 119.950 -0.146 0.000 2.558 41 F HA 0.035 4.562 4.527 0.000 0.000 0.298 41 F C 0.495 175.792 175.800 -0.838 0.000 1.119 41 F CA 0.607 58.313 58.000 -0.489 0.000 1.451 41 F CB 0.386 38.973 39.000 -0.689 0.000 1.091 41 F HN -0.046 nan 8.300 nan 0.000 0.563 42 F N -1.241 118.597 119.950 -0.187 0.000 2.810 42 F HA 0.233 4.760 4.527 -0.000 0.000 0.353 42 F C 1.246 176.877 175.800 -0.281 0.000 1.227 42 F CA -0.566 57.103 58.000 -0.552 0.000 1.210 42 F CB -0.475 37.961 39.000 -0.940 0.000 1.039 42 F HN -0.158 nan 8.300 nan 0.000 0.509 43 E N 0.552 120.754 120.200 0.004 0.000 2.204 43 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 43 E C 2.111 178.778 176.600 0.111 0.000 0.990 43 E CA 1.552 57.984 56.400 0.053 0.000 0.821 43 E CB 0.074 29.780 29.700 0.011 0.000 0.750 43 E HN 0.401 nan 8.360 nan 0.000 0.477 44 S N -0.097 115.684 115.700 0.136 0.000 2.555 44 S HA -0.056 4.414 4.470 -0.000 0.000 0.230 44 S C 1.252 176.080 174.600 0.381 0.000 0.978 44 S CA 0.200 58.529 58.200 0.215 0.000 0.934 44 S CB -0.153 63.173 63.200 0.210 0.000 0.766 44 S HN 0.106 nan 8.310 nan 0.000 0.533 45 F N 2.875 122.880 119.950 0.093 0.000 2.802 45 F HA 0.385 4.912 4.527 -0.000 0.000 0.300 45 F C 1.925 177.753 175.800 0.047 0.000 1.168 45 F CA -0.498 57.547 58.000 0.075 0.000 1.433 45 F CB -0.904 38.148 39.000 0.087 0.000 1.115 45 F HN 0.482 nan 8.300 nan 0.000 0.582 46 G N 0.015 108.945 108.800 0.218 0.000 2.496 46 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.243 46 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.243 46 G C -0.538 174.422 174.900 0.099 0.000 1.176 46 G CA -0.319 44.854 45.100 0.122 0.000 0.940 46 G HN 0.143 nan 8.290 nan 0.000 0.573 47 D N 1.510 121.951 120.400 0.069 0.000 2.368 47 D HA 0.351 4.991 4.640 -0.000 0.000 0.268 47 D C 1.237 177.568 176.300 0.053 0.000 1.298 47 D CA 0.407 54.437 54.000 0.051 0.000 0.938 47 D CB -0.197 40.623 40.800 0.033 0.000 1.101 47 D HN 0.466 nan 8.370 nan 0.000 0.509 48 L N 2.822 124.074 121.223 0.049 0.000 3.267 48 L HA 0.057 4.397 4.340 -0.000 0.000 0.289 48 L C 2.008 178.892 176.870 0.024 0.000 1.260 48 L CA -0.187 54.677 54.840 0.040 0.000 1.034 48 L CB 0.170 42.261 42.059 0.053 0.000 1.413 48 L HN 0.299 nan 8.230 nan 0.000 0.594 49 S N -0.614 115.099 115.700 0.021 0.000 2.383 49 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 49 S C 1.098 175.702 174.600 0.007 0.000 1.030 49 S CA 1.347 59.555 58.200 0.015 0.000 1.002 49 S CB -0.413 62.795 63.200 0.014 0.000 0.829 49 S HN 0.544 nan 8.310 nan 0.000 0.467 50 T N -3.657 110.898 114.554 0.002 0.000 2.804 50 T HA 0.595 4.945 4.350 -0.000 0.000 0.290 50 T C -2.734 171.957 174.700 -0.014 0.000 1.099 50 T CA -1.628 60.469 62.100 -0.006 0.000 1.011 50 T CB 1.118 69.982 68.868 -0.007 0.000 1.291 50 T HN -0.202 nan 8.240 nan 0.000 0.523 51 P HA 0.013 nan 4.420 nan 0.000 0.216 51 P C 0.816 178.097 177.300 -0.031 0.000 1.153 51 P CA 0.983 64.062 63.100 -0.034 0.000 0.848 51 P CB 0.003 31.678 31.700 -0.040 0.000 0.787 52 D N -0.900 119.485 120.400 -0.024 0.000 2.123 52 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 52 D C 2.018 178.309 176.300 -0.015 0.000 0.976 52 D CA 1.381 55.369 54.000 -0.021 0.000 0.831 52 D CB -0.853 39.937 40.800 -0.017 0.000 0.974 52 D HN -0.010 nan 8.370 nan 0.000 0.469 53 A N 0.816 123.630 122.820 -0.009 0.000 1.892 53 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 53 A C 2.549 180.133 177.584 0.001 0.000 1.188 53 A CA 1.652 53.689 52.037 -0.001 0.000 0.631 53 A CB -0.910 18.094 19.000 0.006 0.000 0.822 53 A HN 0.152 nan 8.150 nan 0.000 0.447 54 V N -0.141 119.770 119.914 -0.005 0.000 2.287 54 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 54 V C 2.661 178.745 176.094 -0.017 0.000 1.053 54 V CA 2.116 64.412 62.300 -0.008 0.000 1.027 54 V CB -0.687 31.122 31.823 -0.023 0.000 0.646 54 V HN 0.518 nan 8.190 nan 0.000 0.447 55 M N 0.438 120.021 119.600 -0.028 0.000 2.229 55 M HA -0.010 4.470 4.480 -0.000 0.000 0.264 55 M C 2.078 178.362 176.300 -0.026 0.000 1.063 55 M CA 1.802 57.081 55.300 -0.034 0.000 1.114 55 M CB -1.612 30.962 32.600 -0.044 0.000 1.387 55 M HN 0.434 nan 8.290 nan 0.000 0.420 56 G N -0.280 108.509 108.800 -0.018 0.000 2.986 56 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.213 56 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.213 56 G C 0.639 175.533 174.900 -0.009 0.000 1.156 56 G CA -0.310 44.781 45.100 -0.016 0.000 0.763 56 G HN 0.412 nan 8.290 nan 0.000 0.547 57 N N 1.400 120.100 118.700 -0.000 0.000 2.411 57 N HA 0.048 4.788 4.740 -0.000 0.000 0.265 57 N C -1.514 173.995 175.510 -0.002 0.000 1.266 57 N CA -0.947 52.109 53.050 0.011 0.000 0.889 57 N CB 2.009 40.520 38.487 0.041 0.000 1.069 57 N HN -0.053 nan 8.380 nan 0.000 0.476 58 P HA -0.014 nan 4.420 nan 0.000 0.220 58 P C 0.781 178.036 177.300 -0.075 0.000 1.152 58 P CA 1.225 64.303 63.100 -0.038 0.000 0.812 58 P CB 0.347 32.024 31.700 -0.038 0.000 0.792 59 K N -0.556 119.771 120.400 -0.121 0.000 2.217 59 K HA -0.010 4.310 4.320 -0.000 0.000 0.202 59 K C 1.813 178.258 176.600 -0.258 0.000 1.051 59 K CA 0.766 56.852 56.287 -0.335 0.000 0.952 59 K CB -0.470 31.684 32.500 -0.576 0.000 0.736 59 K HN -0.000 nan 8.250 nan 0.000 0.453 60 V N 1.791 121.719 119.914 0.024 0.000 2.453 60 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 60 V C 1.809 177.949 176.094 0.075 0.000 1.048 60 V CA 1.627 64.017 62.300 0.151 0.000 1.049 60 V CB -0.262 31.618 31.823 0.095 0.000 0.672 60 V HN 0.284 nan 8.190 nan 0.000 0.457 61 K N 0.765 121.175 120.400 0.017 0.000 2.103 61 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 61 K C 2.300 178.905 176.600 0.008 0.000 1.052 61 K CA 1.378 57.666 56.287 0.002 0.000 0.945 61 K CB -0.399 32.089 32.500 -0.020 0.000 0.722 61 K HN 0.432 nan 8.250 nan 0.000 0.443 62 A N 1.223 124.041 122.820 -0.003 0.000 1.898 62 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 62 A C 1.988 179.600 177.584 0.046 0.000 1.181 62 A CA 1.696 53.732 52.037 -0.001 0.000 0.620 62 A CB -0.727 18.252 19.000 -0.036 0.000 0.819 62 A HN 0.340 nan 8.150 nan 0.000 0.442 63 H N -0.344 118.735 119.070 0.014 0.000 2.389 63 H HA 0.005 4.561 4.556 0.000 0.000 0.299 63 H C 2.152 177.563 175.328 0.139 0.000 1.081 63 H CA 1.535 57.663 56.048 0.134 0.000 1.345 63 H CB -0.439 29.530 29.762 0.345 0.000 1.393 63 H HN 0.367 nan 8.280 nan 0.000 0.520 64 G N 0.131 108.987 108.800 0.093 0.000 2.422 64 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 64 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 64 G C 1.696 176.605 174.900 0.015 0.000 1.146 64 G CA 0.766 45.893 45.100 0.045 0.000 0.769 64 G HN 0.416 nan 8.290 nan 0.000 0.547 65 K N 0.386 120.787 120.400 0.002 0.000 2.097 65 K HA -0.004 4.315 4.320 -0.000 0.000 0.205 65 K C 2.429 179.039 176.600 0.018 0.000 1.050 65 K CA 1.019 57.310 56.287 0.006 0.000 0.938 65 K CB -0.129 32.368 32.500 -0.004 0.000 0.718 65 K HN 0.183 nan 8.250 nan 0.000 0.442 66 K N 0.115 120.494 120.400 -0.036 0.000 2.097 66 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 66 K C 1.941 178.547 176.600 0.010 0.000 1.049 66 K CA 1.328 57.588 56.287 -0.044 0.000 0.933 66 K CB 0.050 32.461 32.500 -0.149 0.000 0.717 66 K HN -0.005 nan 8.250 nan 0.000 0.442 67 V N 2.066 121.981 119.914 0.001 0.000 2.295 67 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 67 V C 2.237 178.542 176.094 0.352 0.000 1.049 67 V CA 1.288 63.693 62.300 0.176 0.000 1.024 67 V CB -0.465 31.482 31.823 0.206 0.000 0.648 67 V HN 0.372 nan 8.190 nan 0.000 0.447 68 L N 1.076 122.465 121.223 0.276 0.000 2.013 68 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 68 L C 2.433 179.574 176.870 0.452 0.000 1.073 68 L CA 2.705 57.769 54.840 0.372 0.000 0.753 68 L CB -1.622 40.541 42.059 0.173 0.000 0.890 68 L HN 0.422 nan 8.230 nan 0.000 0.432 69 G N -0.864 108.101 108.800 0.276 0.000 2.459 69 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 69 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 69 G C 1.713 176.737 174.900 0.207 0.000 1.183 69 G CA 1.186 46.423 45.100 0.227 0.000 0.776 69 G HN 0.598 nan 8.290 nan 0.000 0.552 70 A N 0.226 123.156 122.820 0.183 0.000 1.908 70 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 70 A C 2.207 179.887 177.584 0.160 0.000 1.181 70 A CA 1.577 53.684 52.037 0.117 0.000 0.627 70 A CB -0.603 18.504 19.000 0.179 0.000 0.818 70 A HN 0.302 nan 8.150 nan 0.000 0.445 71 F N 0.640 120.728 119.950 0.231 0.000 2.134 71 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 71 F C 2.873 178.671 175.800 -0.004 0.000 1.097 71 F CA 1.847 59.945 58.000 0.164 0.000 1.264 71 F CB -0.352 38.765 39.000 0.196 0.000 1.001 71 F HN 0.163 nan 8.300 nan 0.000 0.479 72 S N -0.265 115.617 115.700 0.303 0.000 2.368 72 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 72 S C 1.597 176.205 174.600 0.015 0.000 1.030 72 S CA 1.514 59.814 58.200 0.166 0.000 0.999 72 S CB -0.388 63.056 63.200 0.406 0.000 0.844 72 S HN 0.380 nan 8.310 nan 0.000 0.459 73 D N 0.966 121.372 120.400 0.010 0.000 2.178 73 D HA -0.019 4.621 4.640 -0.000 0.000 0.202 73 D C 2.065 178.292 176.300 -0.122 0.000 0.974 73 D CA 1.043 55.002 54.000 -0.069 0.000 0.841 73 D CB -0.682 40.032 40.800 -0.144 0.000 0.953 73 D HN 0.478 nan 8.370 nan 0.000 0.478 74 G N 1.218 109.951 108.800 -0.111 0.000 2.404 74 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.215 74 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.215 74 G C 1.560 176.424 174.900 -0.060 0.000 1.174 74 G CA 0.307 45.393 45.100 -0.024 0.000 0.780 74 G HN 0.233 nan 8.290 nan 0.000 0.537 75 L N 1.596 122.737 121.223 -0.138 0.000 2.131 75 L HA 0.158 4.498 4.340 -0.000 0.000 0.210 75 L C 2.830 179.560 176.870 -0.233 0.000 1.092 75 L CA 1.892 56.588 54.840 -0.239 0.000 0.759 75 L CB -0.683 41.099 42.059 -0.462 0.000 0.903 75 L HN 0.226 nan 8.230 nan 0.000 0.435 76 A N -2.015 120.666 122.820 -0.232 0.000 2.066 76 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 76 A C 0.601 177.719 177.584 -0.776 0.000 1.157 76 A CA 1.052 52.852 52.037 -0.395 0.000 0.670 76 A CB -0.453 18.383 19.000 -0.273 0.000 0.804 76 A HN 0.672 nan 8.150 nan 0.000 0.453 77 H N -1.205 117.816 119.070 -0.081 0.000 2.696 77 H HA 0.210 4.765 4.556 -0.000 0.000 0.221 77 H C 0.355 175.649 175.328 -0.057 0.000 1.399 77 H CA -0.384 55.623 56.048 -0.068 0.000 1.408 77 H CB -0.204 29.512 29.762 -0.076 0.000 1.853 77 H HN 0.236 nan 8.280 nan 0.000 0.546 78 L N -0.263 120.955 121.223 -0.008 0.000 2.263 78 L HA -0.181 4.159 4.340 -0.000 0.000 0.216 78 L C 1.647 178.535 176.870 0.030 0.000 1.111 78 L CA 1.163 56.000 54.840 -0.005 0.000 0.773 78 L CB 0.008 42.034 42.059 -0.055 0.000 0.906 78 L HN 0.264 nan 8.230 nan 0.000 0.439 79 D N 0.473 120.901 120.400 0.047 0.000 2.269 79 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 79 D C 0.665 176.988 176.300 0.038 0.000 0.963 79 D CA 0.940 54.970 54.000 0.050 0.000 0.864 79 D CB -0.111 40.721 40.800 0.052 0.000 0.936 79 D HN 0.672 nan 8.370 nan 0.000 0.505 80 N N 0.094 118.815 118.700 0.035 0.000 2.642 80 N HA 0.086 4.826 4.740 -0.000 0.000 0.308 80 N C 0.710 176.224 175.510 0.007 0.000 1.914 80 N CA -0.306 52.747 53.050 0.004 0.000 0.893 80 N CB 0.741 39.206 38.487 -0.037 0.000 1.322 80 N HN -0.221 nan 8.380 nan 0.000 0.490 81 L N 1.135 122.397 121.223 0.065 0.000 2.042 81 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 81 L C 2.552 179.535 176.870 0.188 0.000 1.076 81 L CA 1.727 56.679 54.840 0.185 0.000 0.749 81 L CB -1.028 41.151 42.059 0.200 0.000 0.893 81 L HN 0.518 nan 8.230 nan 0.000 0.432 82 K N -0.357 120.077 120.400 0.057 0.000 2.020 82 K HA -0.192 4.128 4.320 -0.000 0.000 0.212 82 K C 2.040 178.603 176.600 -0.061 0.000 1.050 82 K CA 1.759 58.022 56.287 -0.041 0.000 0.929 82 K CB -0.473 31.932 32.500 -0.158 0.000 0.714 82 K HN 0.343 nan 8.250 nan 0.000 0.443 83 G N 0.237 108.992 108.800 -0.076 0.000 2.511 83 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 83 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 83 G C 1.460 176.283 174.900 -0.129 0.000 1.218 83 G CA 1.572 46.612 45.100 -0.100 0.000 0.788 83 G HN 0.401 nan 8.290 nan 0.000 0.560 84 T N 1.011 115.453 114.554 -0.187 0.000 2.685 84 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 84 T C 1.847 176.273 174.700 -0.456 0.000 1.034 84 T CA 1.485 63.365 62.100 -0.366 0.000 1.149 84 T CB -0.312 68.219 68.868 -0.562 0.000 0.860 84 T HN 0.237 nan 8.240 nan 0.000 0.449 85 F N 0.525 120.403 119.950 -0.121 0.000 2.727 85 F HA 0.507 5.034 4.527 0.001 0.000 0.302 85 F C 2.120 177.846 175.800 -0.124 0.000 1.097 85 F CA -0.483 57.433 58.000 -0.139 0.000 1.330 85 F CB -0.628 38.257 39.000 -0.191 0.000 1.084 85 F HN 0.080 nan 8.300 nan 0.000 0.578 86 A N 0.627 123.452 122.820 0.009 0.000 1.884 86 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 86 A C 2.402 179.981 177.584 -0.009 0.000 1.197 86 A CA 2.935 54.958 52.037 -0.024 0.000 0.637 86 A CB -1.431 17.531 19.000 -0.063 0.000 0.827 86 A HN 0.408 nan 8.150 nan 0.000 0.450 87 T N -1.889 112.657 114.554 -0.013 0.000 2.867 87 T HA -0.001 4.349 4.350 -0.000 0.000 0.268 87 T C 1.845 176.562 174.700 0.028 0.000 1.057 87 T CA 1.212 63.309 62.100 -0.004 0.000 1.136 87 T CB -0.441 68.419 68.868 -0.014 0.000 0.874 87 T HN 0.278 nan 8.240 nan 0.000 0.466 88 L N 0.928 122.194 121.223 0.071 0.000 2.046 88 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 88 L C 3.140 180.107 176.870 0.162 0.000 1.077 88 L CA 1.593 56.532 54.840 0.164 0.000 0.747 88 L CB -0.664 41.536 42.059 0.234 0.000 0.896 88 L HN 0.407 nan 8.230 nan 0.000 0.432 89 S N -0.506 115.213 115.700 0.032 0.000 2.368 89 S HA -0.244 4.226 4.470 -0.000 0.000 0.225 89 S C 1.786 176.351 174.600 -0.058 0.000 1.030 89 S CA 1.567 59.731 58.200 -0.059 0.000 0.999 89 S CB -0.069 63.093 63.200 -0.063 0.000 0.844 89 S HN 0.389 nan 8.310 nan 0.000 0.459 90 E N 0.053 120.233 120.200 -0.034 0.000 2.038 90 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 90 E C 2.099 178.659 176.600 -0.067 0.000 1.000 90 E CA 1.577 57.945 56.400 -0.054 0.000 0.803 90 E CB -0.308 29.374 29.700 -0.031 0.000 0.750 90 E HN 0.488 nan 8.360 nan 0.000 0.448 91 L N 0.355 121.554 121.223 -0.040 0.000 2.012 91 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 91 L C 1.987 178.769 176.870 -0.147 0.000 1.073 91 L CA 2.090 56.873 54.840 -0.095 0.000 0.748 91 L CB -0.464 41.532 42.059 -0.104 0.000 0.891 91 L HN 0.159 nan 8.230 nan 0.000 0.431 92 H N -1.695 117.322 119.070 -0.088 0.000 2.389 92 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 92 H C 2.200 177.466 175.328 -0.104 0.000 1.081 92 H CA 1.871 57.888 56.048 -0.051 0.000 1.345 92 H CB -0.396 29.383 29.762 0.027 0.000 1.393 92 H HN 0.441 nan 8.280 nan 0.000 0.520 93 C N -0.057 119.154 119.300 -0.149 0.000 2.668 93 C HA -0.035 4.425 4.460 -0.000 0.000 0.283 93 C C 2.323 177.187 174.990 -0.211 0.000 1.317 93 C CA 0.488 59.259 59.018 -0.412 0.000 1.696 93 C CB -0.169 26.932 27.740 -1.065 0.000 2.138 93 C HN 0.609 nan 8.230 nan 0.000 0.520 94 D N 0.834 121.124 120.400 -0.184 0.000 2.097 94 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 94 D C 2.035 178.146 176.300 -0.314 0.000 0.984 94 D CA 1.237 55.154 54.000 -0.139 0.000 0.826 94 D CB -0.454 40.311 40.800 -0.057 0.000 0.973 94 D HN 0.511 nan 8.370 nan 0.000 0.460 95 K N 0.273 120.518 120.400 -0.259 0.000 2.137 95 K HA 0.050 4.370 4.320 -0.000 0.000 0.202 95 K C 1.964 178.356 176.600 -0.346 0.000 1.052 95 K CA 0.417 56.551 56.287 -0.255 0.000 0.961 95 K CB 0.193 32.612 32.500 -0.134 0.000 0.741 95 K HN 0.051 nan 8.250 nan 0.000 0.452 96 L N -0.207 120.832 121.223 -0.306 0.000 2.590 96 L HA 0.130 4.470 4.340 -0.000 0.000 0.227 96 L C -0.316 176.591 176.870 0.062 0.000 1.099 96 L CA -0.265 54.508 54.840 -0.111 0.000 0.872 96 L CB 0.044 42.057 42.059 -0.076 0.000 1.088 96 L HN 0.273 nan 8.230 nan 0.000 0.479 97 H N -0.325 118.866 119.070 0.202 0.000 2.677 97 H HA -0.111 4.445 4.556 0.000 0.000 0.321 97 H C -0.307 175.245 175.328 0.373 0.000 1.171 97 H CA 0.138 56.358 56.048 0.285 0.000 1.139 97 H CB -1.937 27.961 29.762 0.227 0.000 1.515 97 H HN 0.019 nan 8.280 nan 0.000 0.423 98 V N 1.380 121.472 119.914 0.296 0.000 2.385 98 V HA 0.031 4.151 4.120 -0.000 0.000 0.269 98 V C 1.013 177.153 176.094 0.076 0.000 1.043 98 V CA -0.429 61.873 62.300 0.004 0.000 0.906 98 V CB 1.537 33.241 31.823 -0.198 0.000 0.995 98 V HN 0.403 nan 8.190 nan 0.000 0.467 99 D N 7.924 128.339 120.400 0.025 0.000 2.458 99 D HA 0.084 4.724 4.640 -0.000 0.000 0.243 99 D C -0.993 175.064 176.300 -0.406 0.000 1.146 99 D CA -1.003 52.909 54.000 -0.146 0.000 0.877 99 D CB 1.305 42.036 40.800 -0.114 0.000 1.176 99 D HN 0.299 nan 8.370 nan 0.000 0.461 100 P HA -0.203 nan 4.420 nan 0.000 0.221 100 P C 0.973 177.971 177.300 -0.503 0.000 1.145 100 P CA 0.873 63.514 63.100 -0.766 0.000 0.795 100 P CB 0.280 31.881 31.700 -0.164 0.000 0.775 101 E N 1.102 121.135 120.200 -0.278 0.000 2.160 101 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 101 E C 1.789 178.315 176.600 -0.123 0.000 0.991 101 E CA 1.346 57.660 56.400 -0.143 0.000 0.810 101 E CB -1.014 28.622 29.700 -0.106 0.000 0.742 101 E HN 0.171 nan 8.360 nan 0.000 0.466 102 N N -0.251 118.342 118.700 -0.180 0.000 2.289 102 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 102 N C 1.307 176.841 175.510 0.040 0.000 1.016 102 N CA 1.031 54.039 53.050 -0.070 0.000 0.872 102 N CB -0.299 38.164 38.487 -0.041 0.000 0.973 102 N HN 0.254 nan 8.380 nan 0.000 0.433 103 F N 1.461 121.414 119.950 0.006 0.000 2.186 103 F HA 0.028 4.555 4.527 0.000 0.000 0.299 103 F C 2.502 178.315 175.800 0.022 0.000 1.090 103 F CA 0.354 58.347 58.000 -0.010 0.000 1.307 103 F CB -0.812 38.153 39.000 -0.058 0.000 1.019 103 F HN 0.024 nan 8.300 nan 0.000 0.489 104 R N 0.798 121.406 120.500 0.180 0.000 2.075 104 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 104 R C 2.109 178.460 176.300 0.086 0.000 1.126 104 R CA 1.091 57.263 56.100 0.120 0.000 0.963 104 R CB -0.381 29.960 30.300 0.068 0.000 0.858 104 R HN 0.302 nan 8.270 nan 0.000 0.435 105 L N 0.671 121.904 121.223 0.016 0.000 2.027 105 L HA -0.192 4.148 4.340 -0.000 0.000 0.206 105 L C 2.531 179.441 176.870 0.067 0.000 1.074 105 L CA 0.659 55.459 54.840 -0.066 0.000 0.745 105 L CB -0.558 41.266 42.059 -0.392 0.000 0.898 105 L HN 0.241 nan 8.230 nan 0.000 0.433 106 L N 0.543 121.838 121.223 0.120 0.000 2.042 106 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 106 L C 2.344 179.313 176.870 0.164 0.000 1.076 106 L CA 2.145 57.087 54.840 0.170 0.000 0.749 106 L CB -1.159 41.037 42.059 0.229 0.000 0.893 106 L HN 0.157 nan 8.230 nan 0.000 0.432 107 G N -0.896 108.028 108.800 0.205 0.000 2.446 107 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.217 107 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.217 107 G C 1.456 176.435 174.900 0.132 0.000 1.168 107 G CA 1.060 46.285 45.100 0.208 0.000 0.771 107 G HN 0.589 nan 8.290 nan 0.000 0.551 108 N N -0.346 118.434 118.700 0.132 0.000 2.270 108 N HA -0.040 4.700 4.740 -0.000 0.000 0.181 108 N C 2.133 177.705 175.510 0.104 0.000 1.016 108 N CA 0.485 53.609 53.050 0.125 0.000 0.870 108 N CB 0.049 38.614 38.487 0.130 0.000 0.979 108 N HN 0.163 nan 8.380 nan 0.000 0.431 109 V N 1.250 121.232 119.914 0.112 0.000 2.427 109 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 109 V C 2.106 178.202 176.094 0.003 0.000 1.051 109 V CA 1.024 63.374 62.300 0.083 0.000 1.048 109 V CB -0.297 31.601 31.823 0.125 0.000 0.666 109 V HN 0.307 nan 8.190 nan 0.000 0.456 110 L N -0.053 121.160 121.223 -0.016 0.000 2.046 110 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 110 L C 2.345 179.141 176.870 -0.123 0.000 1.077 110 L CA 1.913 56.694 54.840 -0.099 0.000 0.747 110 L CB -0.657 41.275 42.059 -0.212 0.000 0.896 110 L HN 0.122 nan 8.230 nan 0.000 0.432 111 V N -0.943 118.937 119.914 -0.058 0.000 2.332 111 V HA -0.369 3.751 4.120 -0.000 0.000 0.248 111 V C 2.680 178.644 176.094 -0.216 0.000 1.055 111 V CA 1.974 64.229 62.300 -0.075 0.000 1.038 111 V CB -0.844 31.066 31.823 0.146 0.000 0.651 111 V HN 0.665 nan 8.190 nan 0.000 0.450 112 C N -0.793 118.454 119.300 -0.089 0.000 2.425 112 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 112 C C 2.744 177.643 174.990 -0.152 0.000 1.280 112 C CA 0.884 59.850 59.018 -0.086 0.000 1.744 112 C CB -0.838 26.886 27.740 -0.027 0.000 1.989 112 C HN 0.453 nan 8.230 nan 0.000 0.491 113 V N 0.787 120.608 119.914 -0.155 0.000 2.358 113 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 113 V C 2.306 178.325 176.094 -0.125 0.000 1.047 113 V CA 1.745 63.967 62.300 -0.129 0.000 1.035 113 V CB -0.550 31.220 31.823 -0.089 0.000 0.658 113 V HN 0.555 nan 8.190 nan 0.000 0.452 114 L N -0.044 121.003 121.223 -0.293 0.000 2.046 114 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 114 L C 2.726 179.346 176.870 -0.417 0.000 1.077 114 L CA 1.576 56.211 54.840 -0.343 0.000 0.747 114 L CB -0.787 40.832 42.059 -0.733 0.000 0.896 114 L HN 0.360 nan 8.230 nan 0.000 0.432 115 A N -0.900 121.474 122.820 -0.743 0.000 1.877 115 A HA -0.285 4.035 4.320 -0.000 0.000 0.216 115 A C 2.303 179.819 177.584 -0.112 0.000 1.186 115 A CA 1.693 53.509 52.037 -0.368 0.000 0.620 115 A CB -1.008 17.893 19.000 -0.164 0.000 0.822 115 A HN 0.503 nan 8.150 nan 0.000 0.443 116 H N -0.977 117.936 119.070 -0.262 0.000 2.390 116 H HA -0.192 4.364 4.556 -0.000 0.000 0.298 116 H C 1.833 176.897 175.328 -0.442 0.000 1.106 116 H CA 2.165 58.013 56.048 -0.334 0.000 1.297 116 H CB -0.130 29.375 29.762 -0.427 0.000 1.375 116 H HN 0.635 nan 8.280 nan 0.000 0.509 117 H N -1.220 117.781 119.070 -0.116 0.000 2.431 117 H HA -0.025 4.531 4.556 0.000 0.000 0.295 117 H C 1.661 176.734 175.328 -0.424 0.000 1.038 117 H CA 0.650 56.507 56.048 -0.319 0.000 1.360 117 H CB -0.224 29.245 29.762 -0.490 0.000 1.433 117 H HN 0.319 nan 8.280 nan 0.000 0.536 118 F N 0.792 120.760 119.950 0.031 0.000 2.797 118 F HA 0.203 4.730 4.527 -0.000 0.000 0.302 118 F C 1.918 177.751 175.800 0.054 0.000 1.130 118 F CA 0.439 58.472 58.000 0.055 0.000 1.387 118 F CB -0.189 38.873 39.000 0.104 0.000 1.107 118 F HN 0.190 nan 8.300 nan 0.000 0.577 119 G N 1.200 110.079 108.800 0.132 0.000 2.627 119 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.312 119 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.312 119 G C 1.401 176.393 174.900 0.153 0.000 1.299 119 G CA 0.529 45.678 45.100 0.082 0.000 0.989 119 G HN 0.206 nan 8.290 nan 0.000 0.547 120 K N 0.820 121.280 120.400 0.101 0.000 2.293 120 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 120 K C 2.192 178.864 176.600 0.120 0.000 1.045 120 K CA 1.746 58.090 56.287 0.095 0.000 0.933 120 K CB -0.234 32.302 32.500 0.059 0.000 0.736 120 K HN 0.738 nan 8.250 nan 0.000 0.463 121 E N -0.133 120.166 120.200 0.166 0.000 2.347 121 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 121 E C -0.097 176.615 176.600 0.185 0.000 1.008 121 E CA -0.012 56.485 56.400 0.162 0.000 0.852 121 E CB 0.052 29.876 29.700 0.206 0.000 0.783 121 E HN 0.106 nan 8.360 nan 0.000 0.505 122 F N 2.621 122.623 119.950 0.086 0.000 2.640 122 F HA 0.105 4.632 4.527 -0.000 0.000 0.354 122 F C 0.084 175.914 175.800 0.050 0.000 1.213 122 F CA -0.412 57.622 58.000 0.057 0.000 1.314 122 F CB -0.557 38.502 39.000 0.098 0.000 1.679 122 F HN -0.204 nan 8.300 nan 0.000 0.622 123 T N 1.531 116.018 114.554 -0.112 0.000 2.855 123 T HA 0.125 4.475 4.350 -0.000 0.000 0.314 123 T C -1.512 173.051 174.700 -0.229 0.000 1.077 123 T CA -1.267 60.764 62.100 -0.116 0.000 1.095 123 T CB 0.870 69.694 68.868 -0.073 0.000 0.987 123 T HN 0.162 nan 8.240 nan 0.000 0.546 124 P HA -0.074 nan 4.420 nan 0.000 0.216 124 P C -1.459 175.758 177.300 -0.138 0.000 1.154 124 P CA 1.416 64.445 63.100 -0.118 0.000 0.865 124 P CB -1.050 30.619 31.700 -0.051 0.000 0.789 125 P HA -0.064 nan 4.420 nan 0.000 0.217 125 P C 1.609 178.830 177.300 -0.132 0.000 1.151 125 P CA 0.899 63.939 63.100 -0.099 0.000 0.828 125 P CB -0.356 31.301 31.700 -0.071 0.000 0.788 126 V N 0.013 119.809 119.914 -0.196 0.000 2.358 126 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 126 V C 2.717 178.655 176.094 -0.261 0.000 1.047 126 V CA 1.761 63.946 62.300 -0.193 0.000 1.035 126 V CB -1.108 30.585 31.823 -0.217 0.000 0.658 126 V HN 0.178 nan 8.190 nan 0.000 0.452 127 Q N -0.160 119.294 119.800 -0.576 0.000 2.096 127 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 127 Q C 2.300 178.265 176.000 -0.058 0.000 0.982 127 Q CA 2.073 57.593 55.803 -0.472 0.000 0.850 127 Q CB -0.262 28.226 28.738 -0.417 0.000 0.901 127 Q HN 0.632 nan 8.270 nan 0.000 0.422 128 A N 0.910 123.685 122.820 -0.075 0.000 1.892 128 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 128 A C 2.297 179.878 177.584 -0.005 0.000 1.188 128 A CA 2.063 54.090 52.037 -0.018 0.000 0.631 128 A CB -1.051 17.929 19.000 -0.034 0.000 0.822 128 A HN 0.573 nan 8.150 nan 0.000 0.447 129 A N -1.808 120.988 122.820 -0.041 0.000 1.902 129 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 129 A C 2.113 179.638 177.584 -0.098 0.000 1.181 129 A CA 1.636 53.618 52.037 -0.090 0.000 0.623 129 A CB -0.812 18.099 19.000 -0.148 0.000 0.818 129 A HN 0.584 nan 8.150 nan 0.000 0.443 130 Y N 0.298 120.612 120.300 0.023 0.000 2.274 130 Y HA -0.202 4.348 4.550 -0.000 0.000 0.290 130 Y C 2.811 178.777 175.900 0.110 0.000 1.145 130 Y CA 1.752 59.916 58.100 0.106 0.000 1.203 130 Y CB -0.063 38.551 38.460 0.256 0.000 0.984 130 Y HN 0.333 nan 8.280 nan 0.000 0.533 131 Q N 0.407 120.341 119.800 0.225 0.000 2.135 131 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 131 Q C 2.001 178.066 176.000 0.108 0.000 0.981 131 Q CA 1.502 57.404 55.803 0.166 0.000 0.856 131 Q CB -0.276 28.536 28.738 0.123 0.000 0.902 131 Q HN 0.517 nan 8.270 nan 0.000 0.425 132 K N -0.123 120.310 120.400 0.056 0.000 2.031 132 K HA -0.058 4.261 4.320 -0.000 0.000 0.205 132 K C 2.273 178.888 176.600 0.025 0.000 1.049 132 K CA 0.991 57.293 56.287 0.026 0.000 0.939 132 K CB -0.099 32.393 32.500 -0.014 0.000 0.717 132 K HN -0.049 nan 8.250 nan 0.000 0.438 133 V N 1.123 121.037 119.914 -0.000 0.000 2.233 133 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 133 V C 2.244 178.402 176.094 0.107 0.000 1.050 133 V CA 1.707 64.011 62.300 0.007 0.000 1.010 133 V CB -0.372 31.411 31.823 -0.067 0.000 0.637 133 V HN 0.118 nan 8.190 nan 0.000 0.444 134 V N -0.108 119.930 119.914 0.207 0.000 2.469 134 V HA -0.282 3.837 4.120 -0.000 0.000 0.251 134 V C 2.576 178.761 176.094 0.152 0.000 1.064 134 V CA 2.067 64.533 62.300 0.277 0.000 1.066 134 V CB -0.837 31.164 31.823 0.297 0.000 0.667 134 V HN 0.588 nan 8.190 nan 0.000 0.461 135 A N -0.026 122.859 122.820 0.107 0.000 1.872 135 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 135 A C 2.421 180.025 177.584 0.034 0.000 1.187 135 A CA 1.686 53.769 52.037 0.076 0.000 0.614 135 A CB -1.163 17.880 19.000 0.071 0.000 0.826 135 A HN 0.517 nan 8.150 nan 0.000 0.442 136 G N -0.498 108.314 108.800 0.020 0.000 2.422 136 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.218 136 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.218 136 G C 1.503 176.346 174.900 -0.096 0.000 1.146 136 G CA 1.284 46.380 45.100 -0.006 0.000 0.769 136 G HN 0.302 nan 8.290 nan 0.000 0.547 137 V N 1.548 121.358 119.914 -0.174 0.000 2.270 137 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 137 V C 3.348 179.126 176.094 -0.527 0.000 1.043 137 V CA 2.028 64.012 62.300 -0.527 0.000 1.014 137 V CB -0.957 30.468 31.823 -0.663 0.000 0.645 137 V HN 0.469 nan 8.190 nan 0.000 0.447 138 A N 0.395 123.072 122.820 -0.238 0.000 1.917 138 A HA -0.275 4.044 4.320 -0.000 0.000 0.219 138 A C 2.073 179.637 177.584 -0.033 0.000 1.182 138 A CA 2.234 54.215 52.037 -0.093 0.000 0.633 138 A CB -0.723 18.347 19.000 0.116 0.000 0.819 138 A HN 0.617 nan 8.150 nan 0.000 0.448 139 N N 0.183 118.877 118.700 -0.011 0.000 2.142 139 N HA -0.086 4.653 4.740 -0.000 0.000 0.186 139 N C 1.851 177.387 175.510 0.044 0.000 1.023 139 N CA 1.479 54.570 53.050 0.069 0.000 0.852 139 N CB -0.491 38.048 38.487 0.087 0.000 0.998 139 N HN 0.482 nan 8.380 nan 0.000 0.424 140 A N 0.435 123.206 122.820 -0.081 0.000 2.067 140 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 140 A C 2.132 179.627 177.584 -0.149 0.000 1.158 140 A CA 0.683 52.687 52.037 -0.056 0.000 0.661 140 A CB -0.283 18.692 19.000 -0.043 0.000 0.801 140 A HN 0.155 nan 8.150 nan 0.000 0.452 141 L N -1.141 119.850 121.223 -0.387 0.000 2.209 141 L HA 0.221 4.561 4.340 -0.000 0.000 0.207 141 L C 2.443 179.181 176.870 -0.221 0.000 1.094 141 L CA 1.544 56.055 54.840 -0.548 0.000 0.790 141 L CB -0.391 40.912 42.059 -1.260 0.000 0.932 141 L HN 0.300 nan 8.230 nan 0.000 0.447 142 A N -2.419 120.445 122.820 0.074 0.000 2.238 142 A HA -0.100 4.220 4.320 -0.000 0.000 0.208 142 A C 2.024 179.540 177.584 -0.115 0.000 1.177 142 A CA 0.261 52.485 52.037 0.311 0.000 0.804 142 A CB -0.891 18.386 19.000 0.462 0.000 0.823 142 A HN 0.513 nan 8.150 nan 0.000 0.482 143 H N 0.910 119.864 119.070 -0.192 0.000 2.289 143 H HA -0.120 4.436 4.556 0.000 0.000 0.296 143 H C 1.144 176.287 175.328 -0.307 0.000 1.091 143 H CA 1.964 57.844 56.048 -0.279 0.000 1.274 143 H CB 0.142 29.846 29.762 -0.097 0.000 1.364 143 H HN 0.277 nan 8.280 nan 0.000 0.490 144 K N 0.304 120.666 120.400 -0.063 0.000 2.585 144 K HA -0.100 4.220 4.320 -0.000 0.000 0.194 144 K C 1.427 177.968 176.600 -0.097 0.000 1.037 144 K CA 0.279 56.525 56.287 -0.068 0.000 0.964 144 K CB -0.371 32.077 32.500 -0.087 0.000 0.787 144 K HN 0.367 nan 8.250 nan 0.000 0.488 145 Y N -0.370 119.809 120.300 -0.202 0.000 2.420 145 Y HA 0.043 4.593 4.550 0.000 0.000 0.292 145 Y C 0.590 176.484 175.900 -0.010 0.000 1.119 145 Y CA 0.059 58.097 58.100 -0.102 0.000 1.229 145 Y CB -0.050 38.372 38.460 -0.062 0.000 1.026 145 Y HN 0.185 nan 8.280 nan 0.000 0.554 146 H N 0.000 119.145 119.070 0.126 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.064 56.048 0.026 0.000 1.023 146 H CB 0.000 29.715 29.762 -0.078 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496