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 1wz1_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLEESGGG LVQPGGSMKL ScATSGFTFS DAWMDWVRQS PEKGLEWVAE DATA SEQUENCE IRNKANNHAT YYAESVKGRF TISRDDSKRR VYLQMNTLRA EDTGIYYcTG DATA SEQUENCE IYYHYPWFAY WGQGTLVTVS AEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.571 176.600 -0.048 0.000 1.382 1 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 2 V N 4.330 124.149 119.914 -0.158 0.000 2.529 2 V HA 0.171 4.291 4.120 -0.000 0.000 0.292 2 V C 0.012 176.069 176.094 -0.062 0.000 1.028 2 V CA 0.568 62.768 62.300 -0.166 0.000 1.074 2 V CB 0.606 31.992 31.823 -0.727 0.000 0.958 2 V HN 0.496 nan 8.190 nan 0.000 0.481 3 K N 6.040 126.483 120.400 0.071 0.000 2.397 3 K HA 0.737 5.057 4.320 -0.000 0.000 0.253 3 K C -1.418 175.262 176.600 0.133 0.000 0.932 3 K CA -0.641 55.692 56.287 0.078 0.000 0.795 3 K CB 2.260 34.788 32.500 0.046 0.000 1.159 3 K HN 0.470 nan 8.250 nan 0.000 0.424 4 L N 2.096 123.387 121.223 0.114 0.000 2.438 4 L HA 0.465 4.805 4.340 -0.000 0.000 0.270 4 L C -0.865 176.057 176.870 0.085 0.000 0.972 4 L CA -0.569 54.332 54.840 0.102 0.000 0.831 4 L CB 2.197 44.306 42.059 0.083 0.000 1.273 4 L HN 0.659 nan 8.230 nan 0.000 0.405 5 E N 2.379 122.618 120.200 0.064 0.000 2.281 5 E HA 0.367 4.717 4.350 -0.000 0.000 0.266 5 E C -1.331 175.322 176.600 0.089 0.000 0.893 5 E CA -0.600 55.848 56.400 0.080 0.000 0.798 5 E CB 1.767 31.507 29.700 0.066 0.000 1.245 5 E HN 0.539 nan 8.360 nan 0.000 0.410 6 E N 1.225 121.504 120.200 0.131 0.000 2.319 6 E HA 0.484 4.834 4.350 -0.000 0.000 0.268 6 E C -0.762 175.935 176.600 0.160 0.000 1.050 6 E CA -0.245 56.281 56.400 0.210 0.000 0.878 6 E CB 1.550 31.437 29.700 0.312 0.000 1.066 6 E HN 0.438 nan 8.360 nan 0.000 0.406 7 S N -0.429 115.370 115.700 0.164 0.000 2.565 7 S HA 0.716 5.186 4.470 -0.000 0.000 0.269 7 S C 0.480 175.116 174.600 0.061 0.000 1.153 7 S CA -0.385 57.872 58.200 0.094 0.000 0.835 7 S CB 1.622 64.869 63.200 0.078 0.000 1.122 7 S HN 0.951 nan 8.310 nan 0.000 0.462 8 G N 0.061 108.869 108.800 0.014 0.000 2.253 8 G HA2 0.063 4.023 3.960 -0.000 0.000 0.209 8 G HA3 0.063 4.023 3.960 -0.000 0.000 0.209 8 G C 0.707 175.558 174.900 -0.082 0.000 0.997 8 G CA 0.090 45.168 45.100 -0.036 0.000 0.640 8 G HN 1.617 nan 8.290 nan 0.000 0.496 9 G N 0.027 108.786 108.800 -0.069 0.000 2.664 9 G HA2 0.676 4.636 3.960 -0.000 0.000 0.242 9 G HA3 0.676 4.636 3.960 -0.000 0.000 0.242 9 G C 0.579 175.437 174.900 -0.070 0.000 1.225 9 G CA 0.987 46.031 45.100 -0.093 0.000 0.849 9 G HN 1.698 nan 8.290 nan 0.000 0.581 10 G N -1.142 107.613 108.800 -0.076 0.000 2.320 10 G HA2 0.416 4.376 3.960 -0.000 0.000 0.296 10 G HA3 0.416 4.376 3.960 -0.000 0.000 0.296 10 G C -1.592 173.276 174.900 -0.053 0.000 1.306 10 G CA -0.834 44.234 45.100 -0.054 0.000 0.836 10 G HN 0.943 nan 8.290 nan 0.000 0.517 11 L N 0.760 121.959 121.223 -0.039 0.000 2.275 11 L HA 0.834 5.174 4.340 -0.000 0.000 0.288 11 L C -0.398 176.449 176.870 -0.039 0.000 1.046 11 L CA -0.919 53.902 54.840 -0.031 0.000 0.805 11 L CB 1.186 43.234 42.059 -0.018 0.000 1.193 11 L HN 0.607 nan 8.230 nan 0.000 0.426 12 V N 4.491 124.380 119.914 -0.041 0.000 3.040 12 V HA 0.465 4.585 4.120 -0.000 0.000 0.312 12 V C -0.772 175.305 176.094 -0.029 0.000 1.115 12 V CA -0.664 61.609 62.300 -0.044 0.000 0.998 12 V CB 2.456 34.239 31.823 -0.067 0.000 1.042 12 V HN 0.760 nan 8.190 nan 0.000 0.433 13 Q N 3.269 123.053 119.800 -0.027 0.000 2.306 13 Q HA 0.422 4.762 4.340 -0.000 0.000 0.241 13 Q C -2.466 173.525 176.000 -0.015 0.000 0.948 13 Q CA -1.949 53.843 55.803 -0.017 0.000 0.886 13 Q CB 0.714 29.442 28.738 -0.017 0.000 1.227 13 Q HN 0.525 nan 8.270 nan 0.000 0.457 14 P HA 0.005 nan 4.420 nan 0.000 0.265 14 P C 0.504 177.801 177.300 -0.005 0.000 1.193 14 P CA 1.113 64.213 63.100 -0.000 0.000 0.765 14 P CB 0.346 32.048 31.700 0.004 0.000 0.823 15 G N 1.543 110.341 108.800 -0.002 0.000 2.176 15 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.253 15 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.253 15 G C 0.658 175.547 174.900 -0.019 0.000 0.979 15 G CA -0.092 45.004 45.100 -0.007 0.000 0.641 15 G HN 0.881 nan 8.290 nan 0.000 0.530 16 G N -0.613 108.170 108.800 -0.027 0.000 2.563 16 G HA2 0.629 4.589 3.960 -0.000 0.000 0.283 16 G HA3 0.629 4.589 3.960 -0.000 0.000 0.283 16 G C -0.024 174.836 174.900 -0.065 0.000 1.309 16 G CA 0.659 45.732 45.100 -0.045 0.000 1.022 16 G HN 0.979 nan 8.290 nan 0.000 0.501 17 S N -0.873 114.775 115.700 -0.087 0.000 2.570 17 S HA 0.728 5.198 4.470 -0.000 0.000 0.286 17 S C -0.570 173.938 174.600 -0.153 0.000 1.099 17 S CA -0.506 57.620 58.200 -0.124 0.000 0.913 17 S CB 1.796 64.931 63.200 -0.108 0.000 1.085 17 S HN 0.745 nan 8.310 nan 0.000 0.480 18 M N 2.330 121.801 119.600 -0.216 0.000 2.414 18 M HA 0.433 4.913 4.480 -0.000 0.000 0.287 18 M C -2.296 173.832 176.300 -0.286 0.000 1.181 18 M CA -0.428 54.733 55.300 -0.231 0.000 0.933 18 M CB 1.838 34.286 32.600 -0.254 0.000 1.732 18 M HN 0.625 nan 8.290 nan 0.000 0.486 19 K N 5.050 125.314 120.400 -0.227 0.000 2.274 19 K HA 0.676 4.996 4.320 -0.000 0.000 0.262 19 K C -1.837 174.645 176.600 -0.196 0.000 0.961 19 K CA -0.578 55.576 56.287 -0.222 0.000 0.833 19 K CB 1.291 33.699 32.500 -0.154 0.000 1.102 19 K HN 0.792 nan 8.250 nan 0.000 0.436 20 L N 2.149 123.210 121.223 -0.270 0.000 2.344 20 L HA 0.466 4.806 4.340 -0.000 0.000 0.272 20 L C -0.174 176.738 176.870 0.069 0.000 1.035 20 L CA -0.818 53.891 54.840 -0.219 0.000 0.807 20 L CB 1.966 43.664 42.059 -0.602 0.000 1.237 20 L HN 0.637 nan 8.230 nan 0.000 0.442 21 S N 0.219 116.056 115.700 0.227 0.000 2.568 21 S HA 0.535 5.005 4.470 -0.000 0.000 0.293 21 S C -1.331 173.462 174.600 0.321 0.000 1.089 21 S CA -0.562 57.832 58.200 0.324 0.000 0.945 21 S CB 2.206 65.578 63.200 0.286 0.000 1.077 21 S HN 0.695 nan 8.310 nan 0.000 0.485 22 c N 2.754 121.439 118.600 0.141 0.000 2.432 22 c HA 0.810 5.380 4.570 -0.000 0.000 0.334 22 c C -0.051 173.998 174.090 -0.069 0.000 1.155 22 c CA -0.356 55.998 56.329 0.040 0.000 1.335 22 c CB -0.783 41.660 42.510 -0.112 0.000 1.964 22 c HN 0.996 nan 8.230 nan 0.000 0.444 23 A N 4.683 127.482 122.820 -0.035 0.000 2.309 23 A HA 0.865 5.185 4.320 -0.000 0.000 0.298 23 A C 0.302 177.853 177.584 -0.054 0.000 1.165 23 A CA 0.152 52.143 52.037 -0.077 0.000 0.821 23 A CB 0.729 19.705 19.000 -0.041 0.000 1.102 23 A HN 1.367 nan 8.150 nan 0.000 0.500 24 T N -0.902 113.580 114.554 -0.120 0.000 2.901 24 T HA 0.863 5.213 4.350 -0.000 0.000 0.293 24 T C -0.461 174.128 174.700 -0.185 0.000 1.084 24 T CA 0.053 62.126 62.100 -0.046 0.000 1.008 24 T CB 1.553 70.487 68.868 0.110 0.000 1.170 24 T HN 2.057 nan 8.240 nan 0.000 0.509 25 S N -0.874 114.744 115.700 -0.135 0.000 2.597 25 S HA 0.666 5.136 4.470 -0.000 0.000 0.274 25 S C 0.539 175.092 174.600 -0.079 0.000 1.132 25 S CA -0.080 58.001 58.200 -0.199 0.000 0.835 25 S CB 0.826 63.961 63.200 -0.107 0.000 1.092 25 S HN 2.581 nan 8.310 nan 0.000 0.457 26 G N 0.207 108.950 108.800 -0.095 0.000 2.159 26 G HA2 0.014 3.974 3.960 -0.000 0.000 0.227 26 G HA3 0.014 3.974 3.960 -0.000 0.000 0.227 26 G C -0.238 174.759 174.900 0.160 0.000 0.986 26 G CA 0.432 45.551 45.100 0.032 0.000 0.651 26 G HN 2.093 nan 8.290 nan 0.000 0.523 27 F N -1.157 118.813 119.950 0.034 0.000 2.693 27 F HA 0.691 5.218 4.527 0.000 0.000 0.309 27 F C 0.082 175.982 175.800 0.166 0.000 1.129 27 F CA -0.860 57.199 58.000 0.098 0.000 0.948 27 F CB 0.465 39.546 39.000 0.135 0.000 1.315 27 F HN 0.394 nan 8.300 nan 0.000 0.447 28 T N 0.092 114.835 114.554 0.315 0.000 2.761 28 T HA 0.119 4.469 4.350 -0.000 0.000 0.287 28 T C 0.306 175.224 174.700 0.365 0.000 0.931 28 T CA -0.102 62.140 62.100 0.237 0.000 1.164 28 T CB 0.055 69.043 68.868 0.199 0.000 0.876 28 T HN 0.663 nan 8.240 nan 0.000 0.534 29 F N 3.382 123.327 119.950 -0.009 0.000 2.149 29 F HA 0.000 4.527 4.527 -0.000 0.000 0.294 29 F C 2.630 178.516 175.800 0.143 0.000 1.095 29 F CA 1.588 59.602 58.000 0.022 0.000 1.276 29 F CB -0.481 38.418 39.000 -0.168 0.000 1.023 29 F HN 0.702 nan 8.300 nan 0.000 0.480 30 S N -0.098 115.730 115.700 0.213 0.000 2.419 30 S HA -0.228 4.242 4.470 -0.000 0.000 0.235 30 S C 1.543 176.222 174.600 0.132 0.000 1.019 30 S CA 1.451 59.745 58.200 0.156 0.000 0.982 30 S CB -0.848 62.465 63.200 0.188 0.000 0.789 30 S HN 0.679 nan 8.310 nan 0.000 0.490 31 D N 1.300 121.812 120.400 0.187 0.000 2.349 31 D HA 0.334 4.974 4.640 -0.000 0.000 0.214 31 D C 0.636 177.116 176.300 0.301 0.000 1.063 31 D CA 0.297 54.447 54.000 0.250 0.000 0.847 31 D CB -0.208 40.737 40.800 0.243 0.000 0.933 31 D HN 0.534 nan 8.370 nan 0.000 0.513 32 A N 0.403 123.305 122.820 0.137 0.000 2.371 32 A HA 0.392 4.712 4.320 -0.000 0.000 0.257 32 A C -0.770 176.833 177.584 0.032 0.000 1.089 32 A CA -0.474 51.442 52.037 -0.201 0.000 0.794 32 A CB 0.293 19.062 19.000 -0.384 0.000 1.029 32 A HN 0.162 nan 8.150 nan 0.000 0.488 33 W N 2.193 123.305 121.300 -0.313 0.000 2.314 33 W HA 0.514 5.174 4.660 -0.000 0.000 0.310 33 W C -0.337 176.048 176.519 -0.223 0.000 1.075 33 W CA -1.194 56.034 57.345 -0.195 0.000 1.253 33 W CB 0.636 30.021 29.460 -0.125 0.000 1.238 33 W HN 0.374 nan 8.180 nan 0.000 0.440 34 M N 3.192 122.790 119.600 -0.004 0.000 2.318 34 M HA 0.314 4.794 4.480 -0.000 0.000 0.347 34 M C -0.456 175.829 176.300 -0.025 0.000 1.175 34 M CA -0.593 54.654 55.300 -0.088 0.000 1.075 34 M CB 1.147 33.671 32.600 -0.126 0.000 1.614 34 M HN 0.343 nan 8.290 nan 0.000 0.456 35 D N 0.430 120.744 120.400 -0.144 0.000 2.523 35 D HA 0.608 5.248 4.640 -0.000 0.000 0.236 35 D C -1.574 174.511 176.300 -0.359 0.000 1.094 35 D CA -0.100 53.852 54.000 -0.080 0.000 0.942 35 D CB 1.446 42.270 40.800 0.039 0.000 1.447 35 D HN 0.442 nan 8.370 nan 0.000 0.479 36 W N 0.653 121.891 121.300 -0.103 0.000 2.656 36 W HA 0.646 5.306 4.660 -0.000 0.000 0.327 36 W C -1.143 175.276 176.519 -0.166 0.000 1.041 36 W CA -0.627 56.665 57.345 -0.089 0.000 1.229 36 W CB 1.686 31.166 29.460 0.034 0.000 1.397 36 W HN 0.011 nan 8.180 nan 0.000 0.479 37 V N 4.164 124.131 119.914 0.089 0.000 2.709 37 V HA 0.600 4.720 4.120 -0.000 0.000 0.308 37 V C -0.286 175.903 176.094 0.160 0.000 1.062 37 V CA -1.288 61.056 62.300 0.075 0.000 0.901 37 V CB 1.802 33.606 31.823 -0.032 0.000 1.003 37 V HN 0.593 nan 8.190 nan 0.000 0.425 38 R N 2.880 123.370 120.500 -0.018 0.000 2.873 38 R HA 0.865 5.205 4.340 -0.000 0.000 0.264 38 R C -0.816 175.501 176.300 0.028 0.000 1.026 38 R CA -0.893 55.053 56.100 -0.255 0.000 1.002 38 R CB 1.866 31.667 30.300 -0.832 0.000 1.174 38 R HN 0.653 nan 8.270 nan 0.000 0.488 39 Q N 1.207 121.023 119.800 0.027 0.000 2.289 39 Q HA 0.444 4.784 4.340 -0.000 0.000 0.270 39 Q C -1.764 174.278 176.000 0.070 0.000 1.038 39 Q CA -0.593 55.286 55.803 0.127 0.000 0.812 39 Q CB 2.215 31.134 28.738 0.302 0.000 1.300 39 Q HN 0.922 nan 8.270 nan 0.000 0.427 40 S N 2.323 118.063 115.700 0.068 0.000 2.541 40 S HA 0.575 5.045 4.470 -0.000 0.000 0.271 40 S C -2.317 172.318 174.600 0.057 0.000 1.133 40 S CA -1.040 57.196 58.200 0.060 0.000 0.876 40 S CB 1.876 65.109 63.200 0.055 0.000 1.105 40 S HN 0.608 nan 8.310 nan 0.000 0.470 41 P HA -0.143 nan 4.420 nan 0.000 0.220 41 P C 1.181 178.505 177.300 0.040 0.000 1.148 41 P CA 1.175 64.301 63.100 0.043 0.000 0.803 41 P CB 0.196 31.919 31.700 0.038 0.000 0.782 42 E N 0.478 120.703 120.200 0.041 0.000 2.017 42 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 42 E C 1.352 177.975 176.600 0.040 0.000 0.997 42 E CA 1.152 57.575 56.400 0.038 0.000 0.804 42 E CB 0.021 29.744 29.700 0.038 0.000 0.757 42 E HN -0.034 nan 8.360 nan 0.000 0.448 43 K N -0.334 120.093 120.400 0.046 0.000 2.438 43 K HA 0.185 4.505 4.320 -0.000 0.000 0.205 43 K C 0.460 177.097 176.600 0.061 0.000 1.033 43 K CA 0.548 56.866 56.287 0.051 0.000 1.089 43 K CB 1.035 33.565 32.500 0.051 0.000 0.857 43 K HN 0.349 nan 8.250 nan 0.000 0.522 44 G N 1.736 110.572 108.800 0.061 0.000 2.564 44 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.273 44 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.273 44 G C -0.283 174.674 174.900 0.095 0.000 1.242 44 G CA -0.361 44.780 45.100 0.070 0.000 0.951 44 G HN 0.217 nan 8.290 nan 0.000 0.564 45 L N 1.863 123.154 121.223 0.113 0.000 2.331 45 L HA 0.552 4.892 4.340 -0.000 0.000 0.278 45 L C 0.638 177.618 176.870 0.184 0.000 1.106 45 L CA 0.068 55.008 54.840 0.168 0.000 0.824 45 L CB 1.005 43.173 42.059 0.182 0.000 1.142 45 L HN 0.847 nan 8.230 nan 0.000 0.443 46 E N 2.991 123.306 120.200 0.191 0.000 2.290 46 E HA 0.154 4.504 4.350 -0.000 0.000 0.274 46 E C -1.468 175.275 176.600 0.238 0.000 0.889 46 E CA -0.963 55.560 56.400 0.205 0.000 0.760 46 E CB 1.107 30.884 29.700 0.129 0.000 1.206 46 E HN 0.472 nan 8.360 nan 0.000 0.419 47 W N 4.819 126.207 121.300 0.145 0.000 2.210 47 W HA 0.244 4.904 4.660 -0.000 0.000 0.330 47 W C -0.444 176.158 176.519 0.138 0.000 1.334 47 W CA 0.091 57.524 57.345 0.147 0.000 1.227 47 W CB 1.153 30.732 29.460 0.199 0.000 1.178 47 W HN 0.457 nan 8.180 nan 0.000 0.560 48 V N 4.685 124.181 119.914 -0.696 0.000 2.743 48 V HA 0.477 4.597 4.120 -0.000 0.000 0.237 48 V C 0.756 176.235 176.094 -1.025 0.000 1.113 48 V CA 0.929 62.860 62.300 -0.615 0.000 1.141 48 V CB -0.559 31.212 31.823 -0.087 0.000 0.873 48 V HN 0.745 nan 8.190 nan 0.000 0.486 49 A N -0.292 121.956 122.820 -0.952 0.000 2.601 49 A HA 0.764 5.084 4.320 -0.000 0.000 0.291 49 A C -1.264 176.337 177.584 0.029 0.000 1.075 49 A CA -0.381 51.330 52.037 -0.542 0.000 0.671 49 A CB 1.964 20.883 19.000 -0.135 0.000 1.277 49 A HN 0.236 nan 8.150 nan 0.000 0.417 50 E N 0.143 120.485 120.200 0.237 0.000 2.356 50 E HA 0.685 5.035 4.350 -0.000 0.000 0.275 50 E C -1.980 174.706 176.600 0.144 0.000 0.904 50 E CA -0.563 56.031 56.400 0.322 0.000 0.757 50 E CB 2.028 32.025 29.700 0.495 0.000 1.232 50 E HN 0.780 nan 8.360 nan 0.000 0.442 51 I N 3.909 124.532 120.570 0.089 0.000 2.468 51 I HA 0.432 4.602 4.170 -0.000 0.000 0.285 51 I C -0.285 175.791 176.117 -0.069 0.000 1.039 51 I CA -0.744 60.570 61.300 0.023 0.000 1.074 51 I CB 0.675 38.689 38.000 0.024 0.000 1.228 51 I HN 0.547 nan 8.210 nan 0.000 0.436 52 R N 4.187 124.562 120.500 -0.209 0.000 2.896 52 R HA 0.210 4.550 4.340 -0.000 0.000 0.283 52 R C -0.030 176.167 176.300 -0.172 0.000 1.201 52 R CA -0.394 55.351 56.100 -0.593 0.000 1.178 52 R CB -0.073 29.707 30.300 -0.868 0.000 1.152 52 R HN 0.718 nan 8.270 nan 0.000 0.590 53 N N -0.004 118.620 118.700 -0.126 0.000 2.374 53 N HA 0.051 4.791 4.740 -0.000 0.000 0.284 53 N C 0.438 176.012 175.510 0.107 0.000 1.280 53 N CA -0.319 52.828 53.050 0.162 0.000 0.963 53 N CB 0.356 39.002 38.487 0.265 0.000 1.141 53 N HN 0.276 nan 8.380 nan 0.000 0.565 54 K N -1.079 119.348 120.400 0.044 0.000 2.148 54 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 54 K C 1.763 178.281 176.600 -0.137 0.000 1.050 54 K CA 1.285 57.447 56.287 -0.208 0.000 0.942 54 K CB -0.380 32.066 32.500 -0.091 0.000 0.724 54 K HN 0.595 nan 8.250 nan 0.000 0.446 55 A N 1.931 124.727 122.820 -0.039 0.000 2.019 55 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 55 A C 1.393 178.931 177.584 -0.077 0.000 1.164 55 A CA 1.285 53.298 52.037 -0.039 0.000 0.644 55 A CB -0.297 18.705 19.000 0.004 0.000 0.805 55 A HN 0.343 nan 8.150 nan 0.000 0.449 56 N N -0.742 117.893 118.700 -0.108 0.000 2.238 56 N HA 0.013 4.753 4.740 -0.000 0.000 0.222 56 N C -0.026 175.411 175.510 -0.122 0.000 1.133 56 N CA 0.278 53.245 53.050 -0.138 0.000 0.854 56 N CB 0.241 38.577 38.487 -0.252 0.000 1.041 56 N HN 0.457 nan 8.380 nan 0.000 0.510 57 N N 1.529 120.132 118.700 -0.162 0.000 2.714 57 N HA -0.255 4.485 4.740 -0.000 0.000 0.250 57 N C -0.913 174.527 175.510 -0.116 0.000 1.117 57 N CA 0.894 53.827 53.050 -0.195 0.000 0.719 57 N CB -2.162 36.263 38.487 -0.103 0.000 1.081 57 N HN 0.556 nan 8.380 nan 0.000 0.557 58 H N -3.304 115.732 119.070 -0.057 0.000 2.839 58 H HA -0.185 4.371 4.556 -0.000 0.000 0.298 58 H C 0.512 175.811 175.328 -0.048 0.000 1.224 58 H CA 0.192 56.210 56.048 -0.050 0.000 1.144 58 H CB -1.662 28.101 29.762 0.001 0.000 1.372 58 H HN 0.597 nan 8.280 nan 0.000 0.408 59 A N 1.808 124.646 122.820 0.031 0.000 2.546 59 A HA 0.319 4.639 4.320 -0.000 0.000 0.243 59 A C 1.074 178.681 177.584 0.038 0.000 1.063 59 A CA 0.737 52.776 52.037 0.004 0.000 0.757 59 A CB 0.109 19.132 19.000 0.038 0.000 0.991 59 A HN 0.469 nan 8.150 nan 0.000 0.503 60 T N 0.373 114.872 114.554 -0.091 0.000 2.902 60 T HA 0.689 5.038 4.350 -0.000 0.000 0.283 60 T C -0.803 173.694 174.700 -0.338 0.000 1.009 60 T CA -0.395 61.640 62.100 -0.107 0.000 1.051 60 T CB 0.841 69.656 68.868 -0.088 0.000 0.999 60 T HN 0.410 nan 8.240 nan 0.000 0.474 61 Y N 0.312 120.465 120.300 -0.245 0.000 2.477 61 Y HA 0.637 5.187 4.550 -0.000 0.000 0.347 61 Y C -0.894 174.891 175.900 -0.192 0.000 0.981 61 Y CA -1.415 56.679 58.100 -0.010 0.000 1.033 61 Y CB 1.872 40.455 38.460 0.205 0.000 1.245 61 Y HN 0.708 nan 8.280 nan 0.000 0.455 62 Y N 0.136 120.653 120.300 0.362 0.000 2.576 62 Y HA 0.747 5.297 4.550 -0.000 0.000 0.346 62 Y C 0.064 175.993 175.900 0.048 0.000 1.018 62 Y CA -1.667 56.448 58.100 0.026 0.000 1.050 62 Y CB 1.626 40.083 38.460 -0.005 0.000 1.280 62 Y HN 0.718 nan 8.280 nan 0.000 0.474 63 A N 0.868 123.621 122.820 -0.111 0.000 2.386 63 A HA 0.224 4.544 4.320 -0.000 0.000 0.248 63 A C 1.129 178.772 177.584 0.099 0.000 1.082 63 A CA -0.241 51.853 52.037 0.095 0.000 0.789 63 A CB 0.404 19.370 19.000 -0.056 0.000 1.025 63 A HN 0.932 nan 8.150 nan 0.000 0.490 64 E N 0.908 121.188 120.200 0.133 0.000 2.160 64 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 64 E C 2.161 178.756 176.600 -0.009 0.000 0.991 64 E CA 2.085 58.528 56.400 0.071 0.000 0.810 64 E CB -0.174 29.574 29.700 0.080 0.000 0.742 64 E HN 0.812 nan 8.360 nan 0.000 0.466 65 S N -1.018 114.661 115.700 -0.035 0.000 2.474 65 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 65 S C 1.736 176.201 174.600 -0.225 0.000 0.997 65 S CA 0.978 59.120 58.200 -0.098 0.000 0.949 65 S CB -0.047 63.106 63.200 -0.077 0.000 0.766 65 S HN 0.231 nan 8.310 nan 0.000 0.517 66 V N -2.925 116.807 119.914 -0.303 0.000 3.502 66 V HA 0.437 4.557 4.120 -0.000 0.000 0.288 66 V C 0.404 176.277 176.094 -0.369 0.000 1.461 66 V CA -0.589 61.365 62.300 -0.577 0.000 1.029 66 V CB -0.654 30.512 31.823 -1.096 0.000 0.843 66 V HN 0.276 nan 8.190 nan 0.000 0.438 67 K N 1.545 121.819 120.400 -0.210 0.000 2.511 67 K HA 0.352 4.672 4.320 -0.000 0.000 0.280 67 K C 1.343 177.824 176.600 -0.198 0.000 1.008 67 K CA 1.404 57.569 56.287 -0.203 0.000 1.050 67 K CB 0.068 32.532 32.500 -0.060 0.000 0.889 67 K HN 0.884 nan 8.250 nan 0.000 0.484 68 G N 3.857 112.504 108.800 -0.254 0.000 2.217 68 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.246 68 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.246 68 G C 0.803 175.638 174.900 -0.108 0.000 0.990 68 G CA 0.486 45.491 45.100 -0.158 0.000 0.627 68 G HN 0.719 nan 8.290 nan 0.000 0.522 69 R N -1.429 119.021 120.500 -0.083 0.000 2.310 69 R HA 0.419 4.759 4.340 -0.000 0.000 0.199 69 R C 0.162 176.614 176.300 0.254 0.000 0.891 69 R CA 0.065 56.206 56.100 0.069 0.000 1.060 69 R CB 0.398 30.758 30.300 0.100 0.000 1.188 69 R HN 0.229 nan 8.270 nan 0.000 0.607 70 F N 0.892 120.712 119.950 -0.216 0.000 2.425 70 F HA 0.448 4.975 4.527 -0.000 0.000 0.331 70 F C 0.128 175.787 175.800 -0.235 0.000 1.085 70 F CA -1.014 56.882 58.000 -0.173 0.000 1.028 70 F CB 2.020 40.973 39.000 -0.079 0.000 1.177 70 F HN -0.292 nan 8.300 nan 0.000 0.487 71 T N 4.428 119.040 114.554 0.096 0.000 2.890 71 T HA 0.451 4.801 4.350 -0.000 0.000 0.295 71 T C -0.598 174.262 174.700 0.267 0.000 0.993 71 T CA -0.387 61.820 62.100 0.178 0.000 0.979 71 T CB 1.251 70.154 68.868 0.059 0.000 0.967 71 T HN 0.493 nan 8.240 nan 0.000 0.441 72 I N 3.596 124.432 120.570 0.443 0.000 2.428 72 I HA 0.710 4.880 4.170 -0.000 0.000 0.296 72 I C 0.012 176.275 176.117 0.244 0.000 0.985 72 I CA 0.065 61.543 61.300 0.296 0.000 1.260 72 I CB 0.861 39.010 38.000 0.248 0.000 1.389 72 I HN 0.801 nan 8.210 nan 0.000 0.484 73 S N 6.955 122.814 115.700 0.266 0.000 2.656 73 S HA 0.753 5.223 4.470 -0.000 0.000 0.273 73 S C -0.973 173.797 174.600 0.284 0.000 1.168 73 S CA -1.004 57.335 58.200 0.232 0.000 0.817 73 S CB 2.165 65.497 63.200 0.220 0.000 1.146 73 S HN 0.918 nan 8.310 nan 0.000 0.475 74 R N -0.108 120.519 120.500 0.212 0.000 2.710 74 R HA 0.663 5.003 4.340 -0.000 0.000 0.270 74 R C -2.324 174.108 176.300 0.220 0.000 1.021 74 R CA -0.682 55.542 56.100 0.206 0.000 0.889 74 R CB 1.457 31.828 30.300 0.118 0.000 1.243 74 R HN 0.592 nan 8.270 nan 0.000 0.464 75 D N 0.847 121.385 120.400 0.229 0.000 2.408 75 D HA 0.181 4.821 4.640 -0.000 0.000 0.261 75 D C -0.283 176.097 176.300 0.133 0.000 1.190 75 D CA -0.413 53.698 54.000 0.186 0.000 0.910 75 D CB 1.244 42.179 40.800 0.226 0.000 1.097 75 D HN 0.491 nan 8.370 nan 0.000 0.522 76 D N 0.994 121.533 120.400 0.231 0.000 2.182 76 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 76 D C 1.524 177.889 176.300 0.107 0.000 0.986 76 D CA 0.881 55.074 54.000 0.321 0.000 0.847 76 D CB 0.343 41.333 40.800 0.316 0.000 0.942 76 D HN 0.289 nan 8.370 nan 0.000 0.467 77 S N -0.030 115.708 115.700 0.062 0.000 2.402 77 S HA -0.050 4.420 4.470 -0.000 0.000 0.229 77 S C 1.688 176.252 174.600 -0.060 0.000 1.021 77 S CA 0.791 58.999 58.200 0.013 0.000 0.974 77 S CB 0.182 63.401 63.200 0.032 0.000 0.800 77 S HN 0.269 nan 8.310 nan 0.000 0.484 78 K N 0.232 120.573 120.400 -0.099 0.000 2.353 78 K HA 0.238 4.558 4.320 -0.000 0.000 0.195 78 K C -0.257 176.123 176.600 -0.366 0.000 1.031 78 K CA -0.085 56.108 56.287 -0.157 0.000 1.079 78 K CB 0.332 32.793 32.500 -0.066 0.000 0.857 78 K HN 0.128 nan 8.250 nan 0.000 0.535 79 R N 1.123 121.237 120.500 -0.644 0.000 3.423 79 R HA -0.178 4.162 4.340 -0.000 0.000 0.271 79 R C -0.817 174.707 176.300 -1.293 0.000 1.093 79 R CA 0.593 55.773 56.100 -1.534 0.000 0.730 79 R CB -1.923 27.797 30.300 -0.966 0.000 1.190 79 R HN 0.182 nan 8.270 nan 0.000 0.437 80 R N -0.015 120.004 120.500 -0.802 0.000 2.750 80 R HA 0.649 4.989 4.340 -0.000 0.000 0.281 80 R C -0.646 175.453 176.300 -0.335 0.000 0.972 80 R CA -0.920 54.888 56.100 -0.488 0.000 0.912 80 R CB 2.709 32.732 30.300 -0.463 0.000 1.187 80 R HN -0.009 nan 8.270 nan 0.000 0.464 81 V N 2.639 122.372 119.914 -0.302 0.000 2.815 81 V HA 0.634 4.754 4.120 -0.000 0.000 0.314 81 V C -1.614 174.365 176.094 -0.192 0.000 1.064 81 V CA -0.534 61.705 62.300 -0.103 0.000 0.952 81 V CB 1.715 33.575 31.823 0.060 0.000 1.020 81 V HN 0.634 nan 8.190 nan 0.000 0.439 82 Y N 4.627 125.174 120.300 0.412 0.000 2.576 82 Y HA 0.777 5.327 4.550 -0.000 0.000 0.346 82 Y C -0.671 175.323 175.900 0.157 0.000 1.018 82 Y CA -1.047 57.227 58.100 0.290 0.000 1.050 82 Y CB 2.076 40.603 38.460 0.112 0.000 1.280 82 Y HN 0.549 nan 8.280 nan 0.000 0.474 83 L N 2.470 123.647 121.223 -0.076 0.000 2.504 83 L HA 0.474 4.814 4.340 -0.000 0.000 0.265 83 L C -1.231 175.405 176.870 -0.391 0.000 0.975 83 L CA -0.607 53.979 54.840 -0.423 0.000 0.864 83 L CB 1.499 42.826 42.059 -1.220 0.000 1.212 83 L HN 0.660 nan 8.230 nan 0.000 0.416 84 Q N 4.949 124.599 119.800 -0.251 0.000 2.322 84 Q HA 0.564 4.904 4.340 -0.000 0.000 0.256 84 Q C -1.320 174.424 176.000 -0.426 0.000 0.960 84 Q CA 0.323 55.960 55.803 -0.275 0.000 0.934 84 Q CB 0.955 29.601 28.738 -0.152 0.000 1.200 84 Q HN 0.652 nan 8.270 nan 0.000 0.435 85 M N 4.148 123.394 119.600 -0.590 0.000 2.066 85 M HA 0.456 4.936 4.480 -0.000 0.000 0.340 85 M C -0.715 175.360 176.300 -0.375 0.000 1.053 85 M CA -0.647 54.139 55.300 -0.856 0.000 0.983 85 M CB 1.173 33.018 32.600 -1.259 0.000 1.520 85 M HN 0.464 nan 8.290 nan 0.000 0.428 86 N N 0.700 119.306 118.700 -0.156 0.000 2.432 86 N HA 0.453 5.193 4.740 -0.000 0.000 0.292 86 N C -0.259 175.267 175.510 0.026 0.000 1.193 86 N CA -0.284 52.728 53.050 -0.063 0.000 0.878 86 N CB 1.515 39.972 38.487 -0.049 0.000 1.252 86 N HN 0.646 nan 8.380 nan 0.000 0.520 87 T N -0.195 114.361 114.554 0.003 0.000 3.795 87 T HA -0.196 4.154 4.350 -0.000 0.000 0.370 87 T C 0.405 175.139 174.700 0.056 0.000 0.761 87 T CA 0.365 62.477 62.100 0.020 0.000 1.923 87 T CB -1.850 67.030 68.868 0.019 0.000 1.795 87 T HN 0.339 nan 8.240 nan 0.000 0.762 88 L N 0.345 121.596 121.223 0.046 0.000 2.506 88 L HA 0.241 4.581 4.340 -0.000 0.000 0.281 88 L C 1.221 178.127 176.870 0.060 0.000 1.228 88 L CA 0.445 55.332 54.840 0.078 0.000 0.850 88 L CB 0.313 42.379 42.059 0.012 0.000 1.110 88 L HN 0.314 nan 8.230 nan 0.000 0.496 89 R N 1.131 121.680 120.500 0.080 0.000 2.892 89 R HA 0.504 4.844 4.340 -0.000 0.000 0.265 89 R C 0.699 177.033 176.300 0.055 0.000 1.025 89 R CA -0.310 55.820 56.100 0.051 0.000 0.982 89 R CB 1.402 31.724 30.300 0.037 0.000 1.185 89 R HN 0.692 nan 8.270 nan 0.000 0.484 90 A N 1.500 124.343 122.820 0.039 0.000 1.908 90 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 90 A C 1.571 179.188 177.584 0.055 0.000 1.181 90 A CA 1.860 53.921 52.037 0.041 0.000 0.627 90 A CB -0.520 18.498 19.000 0.029 0.000 0.818 90 A HN 0.849 nan 8.150 nan 0.000 0.445 91 E N 0.041 120.272 120.200 0.050 0.000 2.515 91 E HA -0.169 4.181 4.350 -0.000 0.000 0.201 91 E C 0.026 176.677 176.600 0.085 0.000 1.071 91 E CA 1.096 57.528 56.400 0.054 0.000 0.880 91 E CB -0.438 29.282 29.700 0.033 0.000 0.828 91 E HN 0.541 nan 8.360 nan 0.000 0.540 92 D N 1.345 121.819 120.400 0.122 0.000 2.349 92 D HA 0.011 4.651 4.640 -0.000 0.000 0.215 92 D C -0.023 176.443 176.300 0.277 0.000 1.016 92 D CA 0.341 54.479 54.000 0.230 0.000 0.870 92 D CB 0.089 41.068 40.800 0.298 0.000 0.917 92 D HN 0.058 nan 8.370 nan 0.000 0.524 93 T N 0.686 115.343 114.554 0.171 0.000 2.928 93 T HA 0.445 4.795 4.350 -0.000 0.000 0.305 93 T C 0.662 175.472 174.700 0.184 0.000 1.035 93 T CA 0.390 62.584 62.100 0.158 0.000 1.145 93 T CB 1.197 70.119 68.868 0.090 0.000 0.963 93 T HN 0.268 nan 8.240 nan 0.000 0.545 94 G N 1.731 110.662 108.800 0.218 0.000 2.341 94 G HA2 0.314 4.273 3.960 -0.000 0.000 0.293 94 G HA3 0.314 4.273 3.960 -0.000 0.000 0.293 94 G C -1.548 173.465 174.900 0.188 0.000 1.298 94 G CA -1.130 44.062 45.100 0.154 0.000 0.868 94 G HN 0.713 nan 8.290 nan 0.000 0.540 95 I N 0.764 121.356 120.570 0.037 0.000 2.342 95 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 95 I C -0.712 175.277 176.117 -0.212 0.000 1.010 95 I CA -0.540 60.708 61.300 -0.086 0.000 1.308 95 I CB 0.972 38.820 38.000 -0.254 0.000 1.400 95 I HN 0.337 nan 8.210 nan 0.000 0.488 96 Y N 6.158 126.330 120.300 -0.214 0.000 2.328 96 Y HA 0.414 4.964 4.550 0.000 0.000 0.337 96 Y C -0.463 175.452 175.900 0.025 0.000 1.008 96 Y CA -0.449 57.649 58.100 -0.003 0.000 1.129 96 Y CB 0.790 39.297 38.460 0.078 0.000 1.185 96 Y HN 0.323 nan 8.280 nan 0.000 0.476 97 Y N 1.281 121.820 120.300 0.398 0.000 2.446 97 Y HA 0.503 5.053 4.550 -0.000 0.000 0.338 97 Y C -0.093 175.755 175.900 -0.087 0.000 1.055 97 Y CA -1.058 57.185 58.100 0.239 0.000 1.101 97 Y CB 1.493 40.143 38.460 0.316 0.000 1.221 97 Y HN 0.581 nan 8.280 nan 0.000 0.460 98 c N 2.396 120.877 118.600 -0.199 0.000 2.319 98 c HA 0.852 5.422 4.570 -0.000 0.000 0.335 98 c C 0.183 173.964 174.090 -0.515 0.000 1.274 98 c CA 0.270 56.154 56.329 -0.741 0.000 1.806 98 c CB 0.012 42.067 42.510 -0.758 0.000 2.329 98 c HN 0.992 nan 8.230 nan 0.000 0.524 99 T N 2.761 116.917 114.554 -0.663 0.000 2.647 99 T HA 0.849 5.198 4.350 -0.000 0.000 0.302 99 T C -0.421 173.979 174.700 -0.500 0.000 1.389 99 T CA 0.457 62.155 62.100 -0.670 0.000 1.037 99 T CB 1.004 69.086 68.868 -1.310 0.000 1.755 99 T HN 1.829 nan 8.240 nan 0.000 0.467 100 G N -0.051 108.550 108.800 -0.331 0.000 2.320 100 G HA2 0.552 4.512 3.960 -0.000 0.000 0.296 100 G HA3 0.552 4.512 3.960 -0.000 0.000 0.296 100 G C -1.723 173.135 174.900 -0.070 0.000 1.306 100 G CA -0.101 44.918 45.100 -0.136 0.000 0.836 100 G HN 1.397 nan 8.290 nan 0.000 0.517 101 I N -3.388 117.061 120.570 -0.202 0.000 3.354 101 I HA 0.868 5.038 4.170 -0.000 0.000 0.316 101 I C -1.700 174.027 176.117 -0.649 0.000 1.182 101 I CA -1.624 59.444 61.300 -0.387 0.000 0.942 101 I CB 2.338 40.118 38.000 -0.367 0.000 1.299 101 I HN 0.532 nan 8.210 nan 0.000 0.473 102 Y N 0.339 120.336 120.300 -0.504 0.000 2.485 102 Y HA 0.318 4.868 4.550 -0.000 0.000 0.345 102 Y C 0.425 175.874 175.900 -0.751 0.000 0.998 102 Y CA -0.490 57.291 58.100 -0.532 0.000 1.059 102 Y CB 1.669 39.984 38.460 -0.241 0.000 1.234 102 Y HN 0.596 nan 8.280 nan 0.000 0.461 103 Y N 1.475 121.210 120.300 -0.942 0.000 2.096 103 Y HA -0.342 4.208 4.550 0.000 0.000 0.278 103 Y C 1.599 177.095 175.900 -0.674 0.000 1.192 103 Y CA 2.417 59.898 58.100 -1.033 0.000 1.143 103 Y CB -0.373 37.627 38.460 -0.767 0.000 0.963 103 Y HN 0.746 nan 8.280 nan 0.000 0.505 104 H N -3.126 115.631 119.070 -0.521 0.000 2.551 104 H HA 0.083 4.639 4.556 -0.000 0.000 0.266 104 H C -0.470 174.193 175.328 -1.109 0.000 0.964 104 H CA 0.463 56.032 56.048 -0.797 0.000 1.180 104 H CB 0.065 29.416 29.762 -0.686 0.000 1.408 104 H HN 0.210 nan 8.280 nan 0.000 0.563 105 Y N 0.594 120.493 120.300 -0.668 0.000 2.562 105 Y HA 0.231 4.781 4.550 -0.000 0.000 0.363 105 Y C -2.281 172.738 175.900 -1.468 0.000 0.991 105 Y CA -3.359 53.885 58.100 -1.427 0.000 1.121 105 Y CB 0.717 38.493 38.460 -1.140 0.000 1.159 105 Y HN 0.061 nan 8.280 nan 0.000 0.651 106 P HA -0.040 nan 4.420 nan 0.000 0.246 106 P C -1.082 176.019 177.300 -0.332 0.000 1.675 106 P CA 0.512 63.287 63.100 -0.542 0.000 0.908 106 P CB -0.973 30.509 31.700 -0.364 0.000 1.890 107 W N -1.042 120.101 121.300 -0.262 0.000 3.032 107 W HA 0.541 5.201 4.660 0.000 0.000 0.335 107 W C -1.082 175.300 176.519 -0.229 0.000 1.154 107 W CA -1.683 55.479 57.345 -0.306 0.000 1.204 107 W CB 0.097 29.473 29.460 -0.141 0.000 1.416 107 W HN -0.194 nan 8.180 nan 0.000 0.521 108 F N 3.085 123.147 119.950 0.187 0.000 2.600 108 F HA 0.343 4.870 4.527 -0.000 0.000 0.345 108 F C 1.569 177.491 175.800 0.202 0.000 1.271 108 F CA -0.203 57.813 58.000 0.027 0.000 1.138 108 F CB 0.226 39.166 39.000 -0.100 0.000 1.449 108 F HN 0.808 nan 8.300 nan 0.000 0.645 109 A N 2.875 125.850 122.820 0.258 0.000 1.930 109 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 109 A C -0.080 177.322 177.584 -0.303 0.000 1.175 109 A CA 1.209 53.267 52.037 0.036 0.000 0.627 109 A CB -0.198 18.814 19.000 0.019 0.000 0.815 109 A HN 0.569 nan 8.150 nan 0.000 0.443 110 Y N -2.961 117.441 120.300 0.171 0.000 2.442 110 Y HA 0.509 5.059 4.550 0.000 0.000 0.344 110 Y C -1.142 174.823 175.900 0.108 0.000 0.976 110 Y CA -1.038 57.168 58.100 0.176 0.000 1.040 110 Y CB 1.321 39.789 38.460 0.013 0.000 1.228 110 Y HN 0.264 nan 8.280 nan 0.000 0.451 111 W N 1.137 122.486 121.300 0.080 0.000 2.736 111 W HA 0.707 5.367 4.660 0.000 0.000 0.335 111 W C 0.334 176.890 176.519 0.062 0.000 1.059 111 W CA -1.410 55.934 57.345 -0.002 0.000 1.226 111 W CB 1.507 30.891 29.460 -0.126 0.000 1.416 111 W HN 0.701 nan 8.180 nan 0.000 0.505 112 G N 1.044 110.012 108.800 0.280 0.000 2.616 112 G HA2 0.131 4.091 3.960 -0.000 0.000 0.268 112 G HA3 0.131 4.091 3.960 -0.000 0.000 0.268 112 G C 0.447 175.562 174.900 0.357 0.000 1.213 112 G CA -0.299 44.949 45.100 0.246 0.000 0.926 112 G HN 0.435 nan 8.290 nan 0.000 0.523 113 Q N -0.377 119.590 119.800 0.279 0.000 2.369 113 Q HA 0.168 4.508 4.340 -0.000 0.000 0.206 113 Q C 1.354 177.568 176.000 0.357 0.000 0.963 113 Q CA 0.976 56.957 55.803 0.295 0.000 0.894 113 Q CB -0.100 28.748 28.738 0.183 0.000 0.965 113 Q HN 1.179 nan 8.270 nan 0.000 0.475 114 G N 0.085 109.059 108.800 0.290 0.000 2.663 114 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.686 114 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.686 114 G C -0.864 174.069 174.900 0.055 0.000 1.246 114 G CA -0.209 44.924 45.100 0.056 0.000 0.795 114 G HN 0.106 nan 8.290 nan 0.000 0.627 115 T N -0.080 114.499 114.554 0.041 0.000 2.886 115 T HA 0.585 4.935 4.350 -0.000 0.000 0.292 115 T C -0.466 174.254 174.700 0.033 0.000 1.012 115 T CA -0.389 61.744 62.100 0.055 0.000 0.982 115 T CB 1.249 70.168 68.868 0.085 0.000 1.018 115 T HN 1.527 nan 8.240 nan 0.000 0.451 116 L N 6.223 127.457 121.223 0.018 0.000 2.290 116 L HA 0.707 5.047 4.340 -0.000 0.000 0.284 116 L C -0.977 175.894 176.870 0.002 0.000 1.078 116 L CA -0.037 54.819 54.840 0.027 0.000 0.815 116 L CB 0.973 43.045 42.059 0.022 0.000 1.162 116 L HN 0.453 nan 8.230 nan 0.000 0.435 117 V N 4.497 124.428 119.914 0.028 0.000 2.378 117 V HA 0.486 4.606 4.120 -0.000 0.000 0.288 117 V C -0.155 175.948 176.094 0.015 0.000 1.016 117 V CA -0.433 61.835 62.300 -0.054 0.000 0.840 117 V CB 1.557 33.238 31.823 -0.237 0.000 0.994 117 V HN 0.860 nan 8.190 nan 0.000 0.431 118 T N 4.532 119.080 114.554 -0.010 0.000 2.791 118 T HA 0.481 4.831 4.350 -0.000 0.000 0.288 118 T C -0.341 174.359 174.700 -0.001 0.000 0.999 118 T CA -0.374 61.733 62.100 0.012 0.000 0.952 118 T CB 1.544 70.418 68.868 0.010 0.000 0.938 118 T HN 0.290 nan 8.240 nan 0.000 0.444 119 V N 3.472 123.396 119.914 0.016 0.000 2.294 119 V HA 0.704 4.824 4.120 -0.000 0.000 0.272 119 V C 0.050 176.152 176.094 0.014 0.000 1.027 119 V CA -0.364 61.942 62.300 0.010 0.000 0.823 119 V CB 0.829 32.667 31.823 0.025 0.000 1.030 119 V HN 0.907 nan 8.190 nan 0.000 0.457 120 S N 3.295 118.998 115.700 0.005 0.000 2.537 120 S HA 0.725 5.195 4.470 -0.000 0.000 0.270 120 S C 0.383 174.983 174.600 0.001 0.000 1.142 120 S CA 0.313 58.517 58.200 0.007 0.000 0.870 120 S CB 2.159 65.365 63.200 0.010 0.000 1.112 120 S HN 0.812 nan 8.310 nan 0.000 0.466 121 A N 2.382 125.204 122.820 0.002 0.000 2.303 121 A HA 0.522 4.842 4.320 -0.000 0.000 0.217 121 A C 0.273 177.857 177.584 0.001 0.000 1.205 121 A CA 0.455 52.492 52.037 -0.000 0.000 0.875 121 A CB -0.193 18.807 19.000 -0.000 0.000 0.910 121 A HN 0.878 nan 8.150 nan 0.000 0.501 122 E N -0.009 120.193 120.200 0.003 0.000 2.381 122 E HA 0.521 4.871 4.350 -0.000 0.000 0.286 122 E C -3.153 173.450 176.600 0.005 0.000 0.960 122 E CA -1.451 54.950 56.400 0.003 0.000 0.793 122 E CB 0.345 30.047 29.700 0.003 0.000 1.225 122 E HN 0.018 nan 8.360 nan 0.000 0.420 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.104 63.100 0.006 0.000 0.800 123 P CB 0.000 31.703 31.700 0.005 0.000 0.726