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 3i7m_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKLEQIQQWT AQHHASXTYL SNPKTIEYLT GFGSDPIERV LALVVFPDQD DATA SEQUENCE PFIFAPALEV EVIKETGWQF PVIGYLDHEN PWAXIADQVK QRHVNPEHVA DATA SEQUENCE IEKGQLQVAR XEALAAQFSA PSFDLDITSF IEH 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.760 174.700 0.101 0.000 1.109 2 T CA 0.000 62.148 62.100 0.081 0.000 1.349 2 T CB 0.000 68.918 68.868 0.084 0.000 0.612 3 K N 0.192 120.642 120.400 0.083 0.000 2.074 3 K HA -0.010 4.348 4.320 0.064 0.000 0.209 3 K C 2.068 178.751 176.600 0.139 0.000 1.048 3 K CA 1.842 58.190 56.287 0.102 0.000 0.926 3 K CB -0.503 31.986 32.500 -0.018 0.000 0.713 3 K HN 0.476 nan 8.250 nan 0.000 0.444 4 L N 1.036 122.334 121.223 0.125 0.000 2.046 4 L HA -0.202 4.176 4.340 0.064 0.000 0.208 4 L C 2.201 179.138 176.870 0.112 0.000 1.077 4 L CA 1.379 56.296 54.840 0.128 0.000 0.747 4 L CB -0.277 41.862 42.059 0.134 0.000 0.896 4 L HN 0.228 nan 8.230 nan 0.000 0.432 5 E N -0.549 119.718 120.200 0.112 0.000 2.150 5 E HA -0.250 4.138 4.350 0.064 0.000 0.193 5 E C 2.200 178.888 176.600 0.145 0.000 0.985 5 E CA 0.893 57.358 56.400 0.109 0.000 0.814 5 E CB -0.074 29.685 29.700 0.097 0.000 0.752 5 E HN 0.547 nan 8.360 nan 0.000 0.466 6 Q N 0.398 120.311 119.800 0.189 0.000 2.096 6 Q HA -0.164 4.215 4.340 0.064 0.000 0.204 6 Q C 2.240 178.430 176.000 0.316 0.000 0.982 6 Q CA 1.188 57.160 55.803 0.282 0.000 0.850 6 Q CB -0.127 28.814 28.738 0.339 0.000 0.901 6 Q HN 0.359 nan 8.270 nan 0.000 0.422 7 I N 0.521 121.254 120.570 0.270 0.000 2.315 7 I HA -0.281 3.927 4.170 0.064 0.000 0.248 7 I C 2.297 178.499 176.117 0.142 0.000 1.117 7 I CA 1.078 62.492 61.300 0.191 0.000 1.404 7 I CB -0.210 37.878 38.000 0.147 0.000 1.071 7 I HN 0.240 nan 8.210 nan 0.000 0.419 8 Q N 0.399 120.271 119.800 0.120 0.000 2.061 8 Q HA -0.272 4.106 4.340 0.064 0.000 0.204 8 Q C 2.274 178.338 176.000 0.107 0.000 0.984 8 Q CA 1.582 57.444 55.803 0.098 0.000 0.846 8 Q CB -0.187 28.596 28.738 0.076 0.000 0.902 8 Q HN 0.568 nan 8.270 nan 0.000 0.421 9 Q N -0.619 119.252 119.800 0.118 0.000 2.124 9 Q HA -0.202 4.176 4.340 0.064 0.000 0.202 9 Q C 1.745 177.796 176.000 0.087 0.000 0.977 9 Q CA 1.247 57.109 55.803 0.098 0.000 0.850 9 Q CB -0.230 28.575 28.738 0.112 0.000 0.901 9 Q HN 0.479 nan 8.270 nan 0.000 0.429 10 W N 1.396 122.615 121.300 -0.134 0.000 2.355 10 W HA -0.205 4.491 4.660 0.059 0.000 0.309 10 W C 2.061 178.529 176.519 -0.086 0.000 1.206 10 W CA 2.000 59.190 57.345 -0.258 0.000 1.284 10 W CB -0.271 28.638 29.460 -0.918 0.000 1.145 10 W HN -0.021 nan 8.180 nan 0.000 0.502 11 T N 0.680 115.360 114.554 0.210 0.000 2.684 11 T HA -0.254 4.134 4.350 0.064 0.000 0.267 11 T C 1.921 176.603 174.700 -0.031 0.000 1.036 11 T CA 2.195 64.358 62.100 0.105 0.000 1.148 11 T CB -1.030 67.920 68.868 0.137 0.000 0.863 11 T HN 0.277 nan 8.240 nan 0.000 0.436 12 A N 1.327 124.148 122.820 0.002 0.000 1.902 12 A HA -0.155 4.203 4.320 0.064 0.000 0.217 12 A C 2.266 179.814 177.584 -0.061 0.000 1.181 12 A CA 1.514 53.547 52.037 -0.005 0.000 0.623 12 A CB -0.684 18.329 19.000 0.021 0.000 0.818 12 A HN 0.564 nan 8.150 nan 0.000 0.443 13 Q N -1.396 118.332 119.800 -0.121 0.000 2.226 13 Q HA -0.182 4.196 4.340 0.064 0.000 0.204 13 Q C 1.125 176.869 176.000 -0.426 0.000 0.975 13 Q CA 1.511 57.173 55.803 -0.235 0.000 0.866 13 Q CB -0.165 28.424 28.738 -0.248 0.000 0.915 13 Q HN 0.876 nan 8.270 nan 0.000 0.440 14 H N -1.766 117.013 119.070 -0.484 0.000 2.529 14 H HA 0.053 4.647 4.556 0.063 0.000 0.277 14 H C -0.413 174.760 175.328 -0.259 0.000 1.004 14 H CA 0.241 55.988 56.048 -0.501 0.000 1.167 14 H CB 0.171 29.366 29.762 -0.944 0.000 1.445 14 H HN 0.241 nan 8.280 nan 0.000 0.554 15 H N -0.454 118.494 119.070 -0.204 0.000 2.791 15 H HA -0.200 4.394 4.556 0.064 0.000 0.302 15 H C -0.472 174.798 175.328 -0.096 0.000 1.198 15 H CA -0.063 55.898 56.048 -0.146 0.000 1.145 15 H CB -1.479 28.176 29.762 -0.179 0.000 1.385 15 H HN 0.502 nan 8.280 nan 0.000 0.409 16 A N 0.714 123.465 122.820 -0.115 0.000 2.331 16 A HA 0.637 4.995 4.320 0.064 0.000 0.283 16 A C 0.765 178.288 177.584 -0.103 0.000 1.142 16 A CA 0.149 52.130 52.037 -0.093 0.000 0.812 16 A CB 0.743 19.721 19.000 -0.037 0.000 1.074 16 A HN 0.467 nan 8.150 nan 0.000 0.497 20 Y N 4.449 124.686 120.300 -0.105 0.000 2.402 20 Y HA 0.709 5.296 4.550 0.062 0.000 0.332 20 Y C -0.975 174.901 175.900 -0.039 0.000 0.960 20 Y CA -0.965 57.091 58.100 -0.072 0.000 1.228 20 Y CB 0.508 38.995 38.460 0.045 0.000 1.120 20 Y HN 0.552 nan 8.280 nan 0.000 0.491 21 L N 6.011 127.003 121.223 -0.384 0.000 2.275 21 L HA 0.339 4.718 4.340 0.064 0.000 0.288 21 L C 0.633 177.278 176.870 -0.374 0.000 1.046 21 L CA -0.217 54.462 54.840 -0.268 0.000 0.805 21 L CB 1.591 43.530 42.059 -0.201 0.000 1.193 21 L HN 0.828 nan 8.230 nan 0.000 0.426 22 S N -0.037 115.561 115.700 -0.171 0.000 2.649 22 S HA 0.063 4.572 4.470 0.064 0.000 0.246 22 S C 0.533 175.126 174.600 -0.011 0.000 1.057 22 S CA -0.460 57.694 58.200 -0.076 0.000 1.051 22 S CB 0.046 63.314 63.200 0.112 0.000 1.018 22 S HN 0.601 nan 8.310 nan 0.000 0.569 23 N N 3.760 122.449 118.700 -0.018 0.000 2.431 23 N HA 0.300 5.078 4.740 0.064 0.000 0.265 23 N C -2.010 173.498 175.510 -0.003 0.000 1.184 23 N CA -1.871 51.176 53.050 -0.004 0.000 0.943 23 N CB 1.308 39.786 38.487 -0.016 0.000 1.080 23 N HN -0.011 nan 8.380 nan 0.000 0.477 24 P HA -0.132 nan 4.420 nan 0.000 0.218 24 P C 0.933 178.236 177.300 0.005 0.000 1.148 24 P CA 1.239 64.346 63.100 0.012 0.000 0.822 24 P CB 0.383 32.084 31.700 0.003 0.000 0.784 25 K N -0.853 119.546 120.400 -0.002 0.000 2.097 25 K HA -0.035 4.323 4.320 0.064 0.000 0.206 25 K C 1.976 178.600 176.600 0.039 0.000 1.049 25 K CA 1.449 57.738 56.287 0.004 0.000 0.933 25 K CB -1.385 31.105 32.500 -0.017 0.000 0.717 25 K HN 0.200 nan 8.250 nan 0.000 0.442 26 T N 2.055 116.626 114.554 0.027 0.000 2.777 26 T HA -0.022 4.366 4.350 0.064 0.000 0.266 26 T C 2.094 176.851 174.700 0.094 0.000 1.040 26 T CA 0.903 63.046 62.100 0.071 0.000 1.141 26 T CB -0.146 68.728 68.868 0.011 0.000 0.868 26 T HN 0.116 nan 8.240 nan 0.000 0.444 27 I N 0.948 121.536 120.570 0.030 0.000 2.286 27 I HA -0.162 4.046 4.170 0.064 0.000 0.248 27 I C 2.738 178.880 176.117 0.043 0.000 1.115 27 I CA 1.341 62.643 61.300 0.004 0.000 1.392 27 I CB -0.328 37.667 38.000 -0.009 0.000 1.065 27 I HN 0.337 nan 8.210 nan 0.000 0.418 28 E N 0.658 120.895 120.200 0.061 0.000 2.077 28 E HA -0.297 4.091 4.350 0.064 0.000 0.193 28 E C 2.280 178.927 176.600 0.079 0.000 0.989 28 E CA 1.335 57.768 56.400 0.055 0.000 0.800 28 E CB -0.244 29.464 29.700 0.013 0.000 0.746 28 E HN 0.555 nan 8.360 nan 0.000 0.452 29 Y N 0.769 121.066 120.300 -0.004 0.000 2.207 29 Y HA -0.192 4.397 4.550 0.066 0.000 0.287 29 Y C 1.754 177.672 175.900 0.030 0.000 1.156 29 Y CA 1.569 59.670 58.100 0.002 0.000 1.182 29 Y CB 0.045 38.493 38.460 -0.019 0.000 0.979 29 Y HN 0.043 nan 8.280 nan 0.000 0.521 30 L N -0.603 120.500 121.223 -0.201 0.000 2.375 30 L HA -0.011 4.367 4.340 0.064 0.000 0.215 30 L C 2.077 178.923 176.870 -0.040 0.000 1.108 30 L CA 1.398 56.102 54.840 -0.226 0.000 0.830 30 L CB -0.213 41.822 42.059 -0.040 0.000 0.959 30 L HN 0.417 nan 8.230 nan 0.000 0.457 31 T N -6.072 108.481 114.554 -0.002 0.000 2.969 31 T HA 0.262 4.650 4.350 0.064 0.000 0.258 31 T C 1.428 176.181 174.700 0.089 0.000 0.962 31 T CA 0.558 62.706 62.100 0.080 0.000 0.903 31 T CB 1.035 69.903 68.868 0.000 0.000 1.177 31 T HN 0.270 nan 8.240 nan 0.000 0.511 32 G N 1.483 110.319 108.800 0.061 0.000 2.179 32 G HA2 -0.246 3.752 3.960 0.064 0.000 0.260 32 G HA3 -0.246 3.752 3.960 0.064 0.000 0.260 32 G C -0.151 174.805 174.900 0.093 0.000 0.977 32 G CA 0.138 45.277 45.100 0.065 0.000 0.641 32 G HN 0.728 nan 8.290 nan 0.000 0.533 33 F N 2.624 122.552 119.950 -0.036 0.000 2.413 33 F HA 0.595 5.164 4.527 0.070 0.000 0.359 33 F C 0.737 176.514 175.800 -0.039 0.000 1.122 33 F CA -0.504 57.468 58.000 -0.046 0.000 1.160 33 F CB 0.689 39.639 39.000 -0.083 0.000 1.146 33 F HN 0.240 nan 8.300 nan 0.000 0.514 34 G N 4.076 112.519 108.800 -0.595 0.000 2.348 34 G HA2 0.536 4.534 3.960 0.064 0.000 0.312 34 G HA3 0.536 4.534 3.960 0.064 0.000 0.312 34 G C -1.198 173.334 174.900 -0.614 0.000 1.126 34 G CA -0.049 44.797 45.100 -0.423 0.000 0.865 34 G HN 0.966 nan 8.290 nan 0.000 0.474 35 S N 0.833 116.320 115.700 -0.355 0.000 2.643 35 S HA 0.700 5.208 4.470 0.064 0.000 0.270 35 S C -1.493 173.037 174.600 -0.116 0.000 1.166 35 S CA -0.897 57.145 58.200 -0.263 0.000 0.815 35 S CB 2.290 65.343 63.200 -0.244 0.000 1.139 35 S HN 0.782 nan 8.310 nan 0.000 0.472 36 D N -0.529 119.827 120.400 -0.073 0.000 2.450 36 D HA 0.592 5.270 4.640 0.064 0.000 0.238 36 D C -3.177 173.119 176.300 -0.006 0.000 1.020 36 D CA -1.940 52.038 54.000 -0.037 0.000 1.010 36 D CB 0.671 41.449 40.800 -0.035 0.000 1.342 36 D HN 0.303 nan 8.370 nan 0.000 0.530 37 P HA 0.156 nan 4.420 nan 0.000 0.264 37 P C -0.424 176.896 177.300 0.034 0.000 1.193 37 P CA 0.168 63.284 63.100 0.026 0.000 0.763 37 P CB 0.335 32.049 31.700 0.024 0.000 0.810 38 I N -1.196 119.407 120.570 0.054 0.000 2.892 38 I HA 0.452 4.660 4.170 0.064 0.000 0.306 38 I C 0.758 176.922 176.117 0.078 0.000 1.078 38 I CA -1.059 60.277 61.300 0.060 0.000 1.032 38 I CB 2.415 40.455 38.000 0.067 0.000 1.229 38 I HN 0.107 nan 8.210 nan 0.000 0.435 39 E N 1.448 121.694 120.200 0.075 0.000 2.152 39 E HA 0.004 4.392 4.350 0.064 0.000 0.192 39 E C 0.527 177.201 176.600 0.125 0.000 0.983 39 E CA 0.948 57.404 56.400 0.093 0.000 0.818 39 E CB 0.146 29.893 29.700 0.077 0.000 0.758 39 E HN 0.473 nan 8.360 nan 0.000 0.467 40 R N 0.123 120.697 120.500 0.123 0.000 2.668 40 R HA 0.284 4.662 4.340 0.064 0.000 0.268 40 R C -0.519 175.893 176.300 0.186 0.000 1.232 40 R CA -0.360 55.848 56.100 0.181 0.000 1.166 40 R CB 0.653 31.044 30.300 0.151 0.000 1.179 40 R HN -0.097 nan 8.270 nan 0.000 0.606 41 V N 2.264 122.323 119.914 0.242 0.000 2.357 41 V HA 0.292 4.450 4.120 0.064 0.000 0.284 41 V C -0.904 175.318 176.094 0.213 0.000 1.018 41 V CA -0.625 61.745 62.300 0.116 0.000 0.841 41 V CB 1.242 32.900 31.823 -0.275 0.000 0.991 41 V HN 0.363 nan 8.190 nan 0.000 0.437 42 L N 5.345 126.659 121.223 0.153 0.000 2.349 42 L HA 0.983 5.361 4.340 0.064 0.000 0.278 42 L C -0.212 176.676 176.870 0.029 0.000 0.996 42 L CA -0.071 54.832 54.840 0.105 0.000 0.825 42 L CB 1.456 43.571 42.059 0.093 0.000 1.243 42 L HN 0.756 nan 8.230 nan 0.000 0.412 43 A N 4.970 127.780 122.820 -0.017 0.000 2.587 43 A HA 0.780 5.139 4.320 0.064 0.000 0.293 43 A C -2.061 175.355 177.584 -0.280 0.000 1.087 43 A CA -0.573 51.311 52.037 -0.256 0.000 0.692 43 A CB 1.596 20.367 19.000 -0.382 0.000 1.291 43 A HN 0.799 nan 8.150 nan 0.000 0.407 44 L N 1.969 122.944 121.223 -0.412 0.000 2.372 44 L HA 0.670 5.048 4.340 0.064 0.000 0.274 44 L C -1.548 175.045 176.870 -0.461 0.000 0.988 44 L CA -0.708 53.900 54.840 -0.387 0.000 0.833 44 L CB 1.631 43.496 42.059 -0.323 0.000 1.236 44 L HN 0.500 nan 8.230 nan 0.000 0.410 45 V N 5.652 125.198 119.914 -0.613 0.000 2.398 45 V HA 0.485 4.644 4.120 0.064 0.000 0.286 45 V C -0.189 175.514 176.094 -0.650 0.000 1.026 45 V CA -0.535 61.332 62.300 -0.722 0.000 0.868 45 V CB 1.764 32.930 31.823 -1.096 0.000 0.982 45 V HN 0.466 nan 8.190 nan 0.000 0.443 46 V N 5.407 124.980 119.914 -0.568 0.000 2.604 46 V HA 0.603 4.762 4.120 0.064 0.000 0.305 46 V C -0.671 175.101 176.094 -0.537 0.000 1.043 46 V CA -0.554 61.514 62.300 -0.388 0.000 0.888 46 V CB 1.768 33.495 31.823 -0.160 0.000 0.995 46 V HN 0.656 nan 8.190 nan 0.000 0.429 47 F N 4.405 124.343 119.950 -0.020 0.000 2.541 47 F HA 0.564 5.135 4.527 0.072 0.000 0.331 47 F C -1.462 174.339 175.800 0.001 0.000 1.057 47 F CA -2.190 55.808 58.000 -0.003 0.000 0.975 47 F CB 1.761 40.768 39.000 0.012 0.000 1.246 47 F HN 0.291 nan 8.300 nan 0.000 0.484 48 P HA -0.041 nan 4.420 nan 0.000 0.227 48 P C -0.011 177.352 177.300 0.104 0.000 1.161 48 P CA 1.321 64.491 63.100 0.117 0.000 0.788 48 P CB 0.256 32.007 31.700 0.084 0.000 0.822 49 D N -1.706 118.766 120.400 0.120 0.000 2.651 49 D HA 0.065 4.743 4.640 0.064 0.000 0.280 49 D C 0.258 176.589 176.300 0.052 0.000 1.496 49 D CA -0.234 53.808 54.000 0.070 0.000 0.792 49 D CB -0.209 40.621 40.800 0.050 0.000 1.144 49 D HN 0.283 nan 8.370 nan 0.000 0.470 50 Q N -1.229 118.618 119.800 0.078 0.000 2.738 50 Q HA 0.392 4.770 4.340 0.064 0.000 0.301 50 Q C -1.745 174.296 176.000 0.070 0.000 0.901 50 Q CA -0.918 54.904 55.803 0.031 0.000 0.756 50 Q CB 0.528 29.224 28.738 -0.070 0.000 1.463 50 Q HN -0.275 nan 8.270 nan 0.000 0.432 51 D N 2.377 122.788 120.400 0.019 0.000 2.399 51 D HA 0.278 4.956 4.640 0.064 0.000 0.241 51 D C -2.003 174.337 176.300 0.067 0.000 1.133 51 D CA -0.755 53.181 54.000 -0.107 0.000 0.890 51 D CB 0.581 41.356 40.800 -0.041 0.000 1.201 51 D HN 0.305 nan 8.370 nan 0.000 0.432 52 P HA 0.362 nan 4.420 nan 0.000 0.282 52 P C -0.800 176.722 177.300 0.369 0.000 1.287 52 P CA -0.504 62.637 63.100 0.068 0.000 0.792 52 P CB 0.633 32.296 31.700 -0.062 0.000 1.163 53 F N -2.495 117.671 119.950 0.359 0.000 2.645 53 F HA 0.687 5.246 4.527 0.053 0.000 0.310 53 F C -1.273 174.722 175.800 0.325 0.000 1.102 53 F CA -1.415 56.856 58.000 0.452 0.000 0.952 53 F CB 0.747 39.958 39.000 0.352 0.000 1.326 53 F HN 0.023 nan 8.300 nan 0.000 0.456 54 I N 2.253 123.087 120.570 0.442 0.000 2.460 54 I HA 0.439 4.647 4.170 0.064 0.000 0.298 54 I C -1.439 174.882 176.117 0.340 0.000 0.989 54 I CA -0.809 60.528 61.300 0.061 0.000 1.173 54 I CB 2.011 39.782 38.000 -0.380 0.000 1.338 54 I HN 0.661 nan 8.210 nan 0.000 0.456 55 F N 5.441 125.453 119.950 0.103 0.000 2.493 55 F HA 0.796 5.357 4.527 0.056 0.000 0.329 55 F C -0.383 175.440 175.800 0.038 0.000 1.126 55 F CA -0.251 57.838 58.000 0.148 0.000 0.937 55 F CB 1.347 40.481 39.000 0.223 0.000 1.146 55 F HN 0.489 nan 8.300 nan 0.000 0.442 56 A N 5.755 128.328 122.820 -0.410 0.000 2.609 56 A HA 0.806 5.164 4.320 0.064 0.000 0.291 56 A C -3.078 174.379 177.584 -0.212 0.000 1.096 56 A CA -1.902 50.017 52.037 -0.198 0.000 0.684 56 A CB 1.423 20.281 19.000 -0.237 0.000 1.282 56 A HN 0.434 nan 8.150 nan 0.000 0.412 57 P HA 0.254 nan 4.420 nan 0.000 0.266 57 P C 0.941 178.041 177.300 -0.332 0.000 1.195 57 P CA 0.773 63.611 63.100 -0.437 0.000 0.768 57 P CB 0.800 32.313 31.700 -0.311 0.000 0.838 58 A N 3.716 126.315 122.820 -0.369 0.000 1.948 58 A HA -0.198 4.161 4.320 0.064 0.000 0.220 58 A C 1.876 179.363 177.584 -0.162 0.000 1.177 58 A CA 1.725 53.622 52.037 -0.234 0.000 0.636 58 A CB -1.477 17.401 19.000 -0.204 0.000 0.815 58 A HN 0.580 nan 8.150 nan 0.000 0.449 59 L N -0.966 120.168 121.223 -0.148 0.000 2.395 59 L HA -0.068 4.310 4.340 0.064 0.000 0.218 59 L C 2.128 178.958 176.870 -0.066 0.000 1.130 59 L CA 0.749 55.536 54.840 -0.089 0.000 0.826 59 L CB -0.328 41.690 42.059 -0.068 0.000 0.941 59 L HN 0.459 nan 8.230 nan 0.000 0.451 60 E N -0.478 119.669 120.200 -0.090 0.000 2.442 60 E HA -0.066 4.322 4.350 0.064 0.000 0.195 60 E C 2.198 178.694 176.600 -0.173 0.000 1.030 60 E CA 0.300 56.656 56.400 -0.073 0.000 0.869 60 E CB 0.322 29.984 29.700 -0.063 0.000 0.857 60 E HN 0.281 nan 8.360 nan 0.000 0.505 61 V N 1.939 121.753 119.914 -0.167 0.000 2.324 61 V HA -0.322 3.837 4.120 0.064 0.000 0.250 61 V C 2.442 178.465 176.094 -0.118 0.000 1.060 61 V CA 2.258 64.458 62.300 -0.166 0.000 1.042 61 V CB -0.516 31.231 31.823 -0.126 0.000 0.650 61 V HN 0.345 nan 8.190 nan 0.000 0.450 62 E N 0.201 120.358 120.200 -0.072 0.000 2.023 62 E HA -0.224 4.164 4.350 0.064 0.000 0.196 62 E C 2.180 178.769 176.600 -0.018 0.000 1.003 62 E CA 2.150 58.530 56.400 -0.032 0.000 0.809 62 E CB -0.138 29.553 29.700 -0.014 0.000 0.755 62 E HN 0.395 nan 8.360 nan 0.000 0.449 63 V N 1.243 121.160 119.914 0.005 0.000 2.490 63 V HA -0.242 3.916 4.120 0.064 0.000 0.250 63 V C 2.376 178.488 176.094 0.031 0.000 1.061 63 V CA 1.543 63.889 62.300 0.078 0.000 1.064 63 V CB -0.422 31.521 31.823 0.200 0.000 0.670 63 V HN 0.335 nan 8.190 nan 0.000 0.461 64 I N -0.316 120.124 120.570 -0.217 0.000 2.179 64 I HA -0.265 3.943 4.170 0.064 0.000 0.242 64 I C 2.520 178.585 176.117 -0.086 0.000 1.088 64 I CA 1.698 62.783 61.300 -0.358 0.000 1.357 64 I CB -0.440 37.179 38.000 -0.635 0.000 1.051 64 I HN 0.231 nan 8.210 nan 0.000 0.409 65 K N 0.631 121.012 120.400 -0.032 0.000 2.147 65 K HA -0.169 4.189 4.320 0.064 0.000 0.205 65 K C 1.796 178.435 176.600 0.066 0.000 1.049 65 K CA 1.169 57.494 56.287 0.062 0.000 0.936 65 K CB -0.140 32.388 32.500 0.046 0.000 0.722 65 K HN 0.377 nan 8.250 nan 0.000 0.446 66 E N 0.170 120.398 120.200 0.047 0.000 2.472 66 E HA -0.107 4.281 4.350 0.064 0.000 0.200 66 E C 1.568 178.210 176.600 0.070 0.000 1.046 66 E CA 1.227 57.658 56.400 0.052 0.000 0.871 66 E CB -0.014 29.715 29.700 0.048 0.000 0.806 66 E HN 0.397 nan 8.360 nan 0.000 0.533 67 T N -2.607 112.004 114.554 0.096 0.000 3.072 67 T HA 0.057 4.445 4.350 0.064 0.000 0.266 67 T C 1.452 176.218 174.700 0.109 0.000 1.127 67 T CA 0.364 62.531 62.100 0.113 0.000 1.107 67 T CB 0.029 68.985 68.868 0.147 0.000 0.910 67 T HN 0.201 nan 8.240 nan 0.000 0.513 68 G N 1.368 110.227 108.800 0.099 0.000 2.326 68 G HA2 -0.215 3.783 3.960 0.064 0.000 0.286 68 G HA3 -0.215 3.783 3.960 0.064 0.000 0.286 68 G C -0.279 174.683 174.900 0.104 0.000 1.096 68 G CA -0.098 45.039 45.100 0.062 0.000 1.003 68 G HN 0.751 nan 8.290 nan 0.000 0.503 69 W N 0.832 122.107 121.300 -0.042 0.000 2.338 69 W HA 0.502 5.211 4.660 0.081 0.000 0.307 69 W C 0.491 176.941 176.519 -0.115 0.000 1.167 69 W CA -0.826 56.496 57.345 -0.037 0.000 1.208 69 W CB 0.751 30.222 29.460 0.017 0.000 1.228 69 W HN 0.401 nan 8.180 nan 0.000 0.499 70 Q N 3.986 123.285 119.800 -0.835 0.000 2.360 70 Q HA 0.059 4.438 4.340 0.064 0.000 0.202 70 Q C -0.669 174.687 176.000 -1.073 0.000 0.915 70 Q CA 0.483 55.728 55.803 -0.929 0.000 0.943 70 Q CB 0.335 28.409 28.738 -1.106 0.000 1.064 70 Q HN 0.247 nan 8.270 nan 0.000 0.511 71 F N -0.269 119.180 119.950 -0.836 0.000 2.639 71 F HA 0.460 4.991 4.527 0.007 0.000 0.339 71 F C -2.148 173.691 175.800 0.066 0.000 1.071 71 F CA -3.213 54.539 58.000 -0.414 0.000 0.994 71 F CB 0.023 38.695 39.000 -0.547 0.000 1.341 71 F HN -0.268 nan 8.300 nan 0.000 0.498 72 P HA 0.167 nan 4.420 nan 0.000 0.267 72 P C -1.201 176.426 177.300 0.545 0.000 1.200 72 P CA 0.008 63.346 63.100 0.398 0.000 0.772 72 P CB 0.531 32.405 31.700 0.290 0.000 0.855 73 V N 4.527 124.637 119.914 0.327 0.000 2.443 73 V HA 0.344 4.502 4.120 0.064 0.000 0.293 73 V C -0.036 176.108 176.094 0.085 0.000 1.021 73 V CA -0.409 62.008 62.300 0.195 0.000 0.848 73 V CB 1.324 33.194 31.823 0.079 0.000 0.998 73 V HN 0.308 nan 8.190 nan 0.000 0.424 74 I N 4.106 124.713 120.570 0.062 0.000 2.362 74 I HA 0.704 4.913 4.170 0.064 0.000 0.289 74 I C 0.865 176.810 176.117 -0.287 0.000 0.994 74 I CA 0.270 61.552 61.300 -0.030 0.000 1.158 74 I CB 1.706 39.770 38.000 0.106 0.000 1.315 74 I HN 0.679 nan 8.210 nan 0.000 0.451 75 G N 4.905 113.556 108.800 -0.249 0.000 2.461 75 G HA2 0.625 4.623 3.960 0.064 0.000 0.329 75 G HA3 0.625 4.623 3.960 0.064 0.000 0.329 75 G C -1.495 173.248 174.900 -0.262 0.000 1.170 75 G CA -0.438 44.466 45.100 -0.326 0.000 0.935 75 G HN 0.596 nan 8.290 nan 0.000 0.492 76 Y N -0.727 119.313 120.300 -0.432 0.000 2.524 76 Y HA 0.751 5.338 4.550 0.061 0.000 0.347 76 Y C -0.956 174.814 175.900 -0.215 0.000 1.005 76 Y CA -1.549 56.393 58.100 -0.262 0.000 1.025 76 Y CB 1.368 39.735 38.460 -0.155 0.000 1.275 76 Y HN 0.433 nan 8.280 nan 0.000 0.460 77 L N 2.593 123.646 121.223 -0.283 0.000 2.399 77 L HA 0.277 4.655 4.340 0.064 0.000 0.265 77 L C 0.833 177.396 176.870 -0.512 0.000 1.089 77 L CA -0.465 54.115 54.840 -0.434 0.000 0.802 77 L CB 0.724 42.536 42.059 -0.413 0.000 1.180 77 L HN 0.811 nan 8.230 nan 0.000 0.454 78 D N -0.686 119.519 120.400 -0.326 0.000 2.263 78 D HA -0.170 4.509 4.640 0.064 0.000 0.208 78 D C 1.644 177.969 176.300 0.043 0.000 0.971 78 D CA 1.187 55.129 54.000 -0.096 0.000 0.867 78 D CB 0.253 41.084 40.800 0.051 0.000 0.929 78 D HN 0.538 nan 8.370 nan 0.000 0.492 79 H N -1.348 117.751 119.070 0.050 0.000 2.575 79 H HA 0.317 4.912 4.556 0.065 0.000 0.267 79 H C 0.343 175.729 175.328 0.097 0.000 0.966 79 H CA -0.158 55.929 56.048 0.066 0.000 1.165 79 H CB -0.160 29.625 29.762 0.038 0.000 1.433 79 H HN 0.116 nan 8.280 nan 0.000 0.544 80 E N 1.614 121.736 120.200 -0.131 0.000 2.371 80 E HA 0.056 4.444 4.350 0.064 0.000 0.257 80 E C -0.004 176.635 176.600 0.065 0.000 1.134 80 E CA -0.623 55.778 56.400 0.002 0.000 0.919 80 E CB 0.857 30.562 29.700 0.008 0.000 1.025 80 E HN 0.091 nan 8.360 nan 0.000 0.438 81 N N 2.435 121.146 118.700 0.019 0.000 2.469 81 N HA 0.079 4.857 4.740 0.064 0.000 0.239 81 N C -1.825 173.569 175.510 -0.192 0.000 1.053 81 N CA -1.967 51.062 53.050 -0.036 0.000 0.937 81 N CB 0.882 39.377 38.487 0.013 0.000 1.163 81 N HN 0.232 nan 8.380 nan 0.000 0.509 82 P HA -0.061 nan 4.420 nan 0.000 0.219 82 P C 0.931 177.734 177.300 -0.829 0.000 1.150 82 P CA 1.032 63.635 63.100 -0.828 0.000 0.814 82 P CB 0.073 30.942 31.700 -1.385 0.000 0.787 83 W N 1.261 122.392 121.300 -0.281 0.000 2.381 83 W HA 0.110 4.808 4.660 0.063 0.000 0.301 83 W C 1.809 178.163 176.519 -0.275 0.000 1.205 83 W CA 0.280 57.460 57.345 -0.275 0.000 1.285 83 W CB -1.151 28.183 29.460 -0.211 0.000 1.133 83 W HN -0.100 nan 8.180 nan 0.000 0.521 87 A N 0.658 123.471 122.820 -0.012 0.000 1.933 87 A HA -0.255 4.103 4.320 0.064 0.000 0.218 87 A C 1.740 179.376 177.584 0.086 0.000 1.175 87 A CA 2.569 54.617 52.037 0.017 0.000 0.628 87 A CB -0.598 18.142 19.000 -0.433 0.000 0.814 87 A HN 0.548 nan 8.150 nan 0.000 0.444 88 D N -0.869 119.532 120.400 0.002 0.000 2.117 88 D HA -0.177 4.501 4.640 0.064 0.000 0.197 88 D C 2.055 178.356 176.300 0.001 0.000 0.987 88 D CA 1.484 55.486 54.000 0.003 0.000 0.829 88 D CB -0.099 40.692 40.800 -0.015 0.000 0.961 88 D HN 0.358 nan 8.370 nan 0.000 0.460 89 Q N -0.035 119.752 119.800 -0.022 0.000 2.096 89 Q HA -0.096 4.282 4.340 0.064 0.000 0.204 89 Q C 2.520 178.528 176.000 0.014 0.000 0.982 89 Q CA 0.857 56.574 55.803 -0.145 0.000 0.850 89 Q CB -0.513 27.922 28.738 -0.504 0.000 0.901 89 Q HN 0.323 nan 8.270 nan 0.000 0.422 90 V N 1.291 121.360 119.914 0.259 0.000 2.307 90 V HA -0.242 3.917 4.120 0.064 0.000 0.245 90 V C 2.217 178.407 176.094 0.161 0.000 1.045 90 V CA 1.794 64.320 62.300 0.377 0.000 1.024 90 V CB -0.424 31.725 31.823 0.542 0.000 0.651 90 V HN 0.327 nan 8.190 nan 0.000 0.449 91 K N -0.232 120.260 120.400 0.153 0.000 2.097 91 K HA -0.209 4.149 4.320 0.064 0.000 0.206 91 K C 2.218 178.763 176.600 -0.093 0.000 1.049 91 K CA 1.425 57.750 56.287 0.064 0.000 0.933 91 K CB -0.221 32.335 32.500 0.093 0.000 0.717 91 K HN 0.525 nan 8.250 nan 0.000 0.442 92 Q N 0.259 119.980 119.800 -0.132 0.000 2.226 92 Q HA -0.091 4.287 4.340 0.064 0.000 0.204 92 Q C 1.310 177.003 176.000 -0.511 0.000 0.975 92 Q CA 1.054 56.699 55.803 -0.263 0.000 0.866 92 Q CB 0.089 28.725 28.738 -0.171 0.000 0.915 92 Q HN 0.206 nan 8.270 nan 0.000 0.440 93 R N -0.227 120.044 120.500 -0.382 0.000 2.356 93 R HA 0.048 4.426 4.340 0.064 0.000 0.234 93 R C -0.537 175.568 176.300 -0.326 0.000 0.929 93 R CA -0.010 55.851 56.100 -0.398 0.000 1.084 93 R CB 0.296 30.362 30.300 -0.390 0.000 1.105 93 R HN 0.299 nan 8.270 nan 0.000 0.515 94 H N -1.984 117.046 119.070 -0.068 0.000 2.862 94 H HA -0.124 4.464 4.556 0.054 0.000 0.290 94 H C -0.788 174.513 175.328 -0.046 0.000 1.211 94 H CA 0.635 56.655 56.048 -0.046 0.000 1.140 94 H CB -2.167 27.564 29.762 -0.052 0.000 1.341 94 H HN -0.028 nan 8.280 nan 0.000 0.392 95 V N 1.298 121.221 119.914 0.015 0.000 2.384 95 V HA 0.231 4.389 4.120 0.064 0.000 0.287 95 V C 0.422 176.539 176.094 0.038 0.000 1.020 95 V CA -0.592 61.724 62.300 0.026 0.000 0.850 95 V CB 1.837 33.693 31.823 0.056 0.000 0.987 95 V HN 0.333 nan 8.190 nan 0.000 0.436 96 N N 6.098 124.805 118.700 0.012 0.000 2.621 96 N HA 0.427 5.205 4.740 0.064 0.000 0.237 96 N C -2.776 172.675 175.510 -0.097 0.000 0.997 96 N CA -1.198 51.853 53.050 0.002 0.000 0.918 96 N CB 1.463 39.974 38.487 0.041 0.000 1.122 96 N HN 0.465 nan 8.380 nan 0.000 0.510 97 P HA 0.093 nan 4.420 nan 0.000 0.271 97 P C -0.262 176.872 177.300 -0.277 0.000 1.216 97 P CA 0.097 63.001 63.100 -0.326 0.000 0.771 97 P CB 1.947 33.280 31.700 -0.612 0.000 0.864 98 E N 1.315 121.369 120.200 -0.244 0.000 2.799 98 E HA 0.063 4.451 4.350 0.064 0.000 0.298 98 E C 0.227 176.589 176.600 -0.398 0.000 0.805 98 E CA -0.304 55.928 56.400 -0.280 0.000 1.265 98 E CB -0.145 29.437 29.700 -0.197 0.000 2.052 98 E HN 0.589 nan 8.360 nan 0.000 0.541 99 H N 1.050 119.982 119.070 -0.230 0.000 2.848 99 H HA 0.187 4.780 4.556 0.062 0.000 0.317 99 H C -0.613 174.530 175.328 -0.308 0.000 1.046 99 H CA 0.124 56.031 56.048 -0.235 0.000 1.470 99 H CB 0.730 30.398 29.762 -0.156 0.000 1.483 99 H HN -0.048 nan 8.280 nan 0.000 0.548 100 V N 2.705 122.400 119.914 -0.365 0.000 2.487 100 V HA 0.406 4.564 4.120 0.064 0.000 0.298 100 V C 0.266 176.226 176.094 -0.224 0.000 1.028 100 V CA -0.953 61.076 62.300 -0.451 0.000 0.860 100 V CB 1.537 32.758 31.823 -1.004 0.000 0.991 100 V HN 0.891 nan 8.190 nan 0.000 0.427 101 A N 6.418 129.224 122.820 -0.023 0.000 2.309 101 A HA 0.930 5.289 4.320 0.064 0.000 0.298 101 A C -0.369 177.295 177.584 0.135 0.000 1.165 101 A CA -0.389 51.721 52.037 0.121 0.000 0.821 101 A CB 0.478 19.648 19.000 0.284 0.000 1.102 101 A HN 0.975 nan 8.150 nan 0.000 0.500 102 I N -1.765 118.907 120.570 0.171 0.000 3.145 102 I HA 0.557 4.765 4.170 0.064 0.000 0.313 102 I C -0.495 175.678 176.117 0.095 0.000 1.122 102 I CA -0.959 60.459 61.300 0.197 0.000 0.987 102 I CB 2.127 40.304 38.000 0.296 0.000 1.236 102 I HN 0.552 nan 8.210 nan 0.000 0.453 103 E N 2.024 122.270 120.200 0.076 0.000 1.924 103 E HA 0.210 4.599 4.350 0.064 0.000 0.261 103 E C -0.104 176.520 176.600 0.040 0.000 1.088 103 E CA -0.272 56.139 56.400 0.019 0.000 0.909 103 E CB 0.900 30.598 29.700 -0.002 0.000 1.112 103 E HN 0.474 nan 8.360 nan 0.000 0.425 104 K N 1.080 121.504 120.400 0.040 0.000 2.211 104 K HA -0.084 4.274 4.320 0.064 0.000 0.203 104 K C 1.949 178.562 176.600 0.021 0.000 1.050 104 K CA 0.863 57.175 56.287 0.041 0.000 0.945 104 K CB 0.106 32.636 32.500 0.049 0.000 0.732 104 K HN 0.415 nan 8.250 nan 0.000 0.451 105 G N 0.926 109.730 108.800 0.008 0.000 2.471 105 G HA2 -0.245 3.754 3.960 0.064 0.000 0.219 105 G HA3 -0.245 3.754 3.960 0.064 0.000 0.219 105 G C 1.411 176.312 174.900 0.003 0.000 1.125 105 G CA 0.380 45.480 45.100 -0.000 0.000 0.775 105 G HN 0.200 nan 8.290 nan 0.000 0.548 106 Q N -0.841 118.965 119.800 0.010 0.000 2.471 106 Q HA 0.180 4.559 4.340 0.064 0.000 0.241 106 Q C 0.594 176.614 176.000 0.035 0.000 0.886 106 Q CA -0.416 55.398 55.803 0.018 0.000 0.953 106 Q CB -0.033 28.713 28.738 0.014 0.000 1.108 106 Q HN 0.320 nan 8.270 nan 0.000 0.575 107 L N 3.396 124.647 121.223 0.048 0.000 2.410 107 L HA 0.136 4.515 4.340 0.064 0.000 0.273 107 L C -0.581 176.303 176.870 0.024 0.000 1.152 107 L CA 0.323 55.202 54.840 0.066 0.000 0.855 107 L CB 0.854 42.971 42.059 0.097 0.000 1.129 107 L HN 0.075 nan 8.230 nan 0.000 0.463 108 Q N 2.780 122.594 119.800 0.022 0.000 2.327 108 Q HA 0.150 4.529 4.340 0.064 0.000 0.254 108 Q C 1.193 177.154 176.000 -0.065 0.000 0.952 108 Q CA -0.158 55.639 55.803 -0.010 0.000 0.884 108 Q CB 1.130 29.874 28.738 0.009 0.000 1.224 108 Q HN 0.603 nan 8.270 nan 0.000 0.422 109 V N 1.838 121.705 119.914 -0.077 0.000 2.282 109 V HA -0.368 3.791 4.120 0.064 0.000 0.249 109 V C 1.879 177.865 176.094 -0.180 0.000 1.057 109 V CA 2.490 64.717 62.300 -0.123 0.000 1.032 109 V CB -0.973 30.794 31.823 -0.094 0.000 0.645 109 V HN 0.992 nan 8.190 nan 0.000 0.447 110 A N -0.451 122.283 122.820 -0.145 0.000 1.972 110 A HA -0.137 4.221 4.320 0.064 0.000 0.219 110 A C 1.690 179.084 177.584 -0.317 0.000 1.169 110 A CA 1.032 52.959 52.037 -0.185 0.000 0.635 110 A CB -0.318 18.618 19.000 -0.107 0.000 0.810 110 A HN 0.569 nan 8.150 nan 0.000 0.446 114 A N 1.453 123.858 122.820 -0.692 0.000 1.902 114 A HA -0.119 4.239 4.320 0.064 0.000 0.217 114 A C 2.141 179.260 177.584 -0.774 0.000 1.181 114 A CA 1.429 52.952 52.037 -0.857 0.000 0.623 114 A CB -0.353 17.742 19.000 -1.508 0.000 0.818 114 A HN 0.172 nan 8.150 nan 0.000 0.443 115 L N -0.183 120.530 121.223 -0.850 0.000 1.994 115 L HA -0.063 4.315 4.340 0.064 0.000 0.208 115 L C 2.709 179.521 176.870 -0.098 0.000 1.071 115 L CA 2.281 56.913 54.840 -0.346 0.000 0.745 115 L CB -0.813 41.041 42.059 -0.341 0.000 0.892 115 L HN 0.334 nan 8.230 nan 0.000 0.431 116 A N -0.467 122.257 122.820 -0.159 0.000 1.940 116 A HA -0.136 4.222 4.320 0.064 0.000 0.219 116 A C 2.412 180.019 177.584 0.040 0.000 1.176 116 A CA 1.733 53.838 52.037 0.114 0.000 0.631 116 A CB -1.213 17.732 19.000 -0.092 0.000 0.814 116 A HN 0.587 nan 8.150 nan 0.000 0.446 117 A N -1.249 121.497 122.820 -0.123 0.000 2.076 117 A HA -0.154 4.204 4.320 0.064 0.000 0.220 117 A C 1.938 179.437 177.584 -0.141 0.000 1.160 117 A CA 1.494 53.461 52.037 -0.118 0.000 0.653 117 A CB -0.315 18.594 19.000 -0.152 0.000 0.801 117 A HN 0.524 nan 8.150 nan 0.000 0.455 118 Q N -1.467 118.174 119.800 -0.266 0.000 2.425 118 Q HA 0.196 4.575 4.340 0.064 0.000 0.204 118 Q C -0.543 175.130 176.000 -0.543 0.000 0.933 118 Q CA 0.375 55.910 55.803 -0.447 0.000 0.939 118 Q CB 0.053 28.412 28.738 -0.631 0.000 1.044 118 Q HN 0.710 nan 8.270 nan 0.000 0.513 119 F N -0.530 119.434 119.950 0.023 0.000 2.556 119 F HA 0.152 4.715 4.527 0.060 0.000 0.327 119 F C 1.646 177.454 175.800 0.014 0.000 1.059 119 F CA -0.723 57.293 58.000 0.026 0.000 0.953 119 F CB 1.395 40.418 39.000 0.038 0.000 1.227 119 F HN -0.177 nan 8.300 nan 0.000 0.478 120 S N 0.846 116.676 115.700 0.216 0.000 2.371 120 S HA 0.197 4.705 4.470 0.064 0.000 0.224 120 S C 0.761 175.409 174.600 0.079 0.000 1.029 120 S CA 0.656 58.919 58.200 0.105 0.000 0.978 120 S CB -0.070 63.175 63.200 0.075 0.000 0.833 120 S HN 0.758 nan 8.310 nan 0.000 0.466 121 A N 1.887 124.750 122.820 0.071 0.000 3.330 121 A HA 0.540 4.898 4.320 0.064 0.000 0.256 121 A C -2.908 174.668 177.584 -0.014 0.000 1.185 121 A CA -1.090 50.965 52.037 0.030 0.000 0.940 121 A CB 0.382 19.385 19.000 0.004 0.000 1.397 121 A HN 0.383 nan 8.150 nan 0.000 0.678 122 P HA 0.560 nan 4.420 nan 0.000 0.276 122 P C -0.302 176.944 177.300 -0.090 0.000 1.252 122 P CA -0.173 62.869 63.100 -0.097 0.000 0.802 122 P CB 1.406 33.097 31.700 -0.015 0.000 1.035 123 S N 0.393 115.934 115.700 -0.265 0.000 2.774 123 S HA 0.393 4.902 4.470 0.064 0.000 0.297 123 S C -0.645 173.858 174.600 -0.163 0.000 1.143 123 S CA -0.274 57.821 58.200 -0.175 0.000 1.090 123 S CB -0.124 62.841 63.200 -0.392 0.000 1.019 123 S HN 0.260 nan 8.310 nan 0.000 0.482 124 F N 3.113 123.047 119.950 -0.026 0.000 2.606 124 F HA 0.212 4.777 4.527 0.064 0.000 0.347 124 F C 0.873 176.700 175.800 0.045 0.000 1.207 124 F CA -0.660 57.345 58.000 0.008 0.000 1.306 124 F CB 0.192 39.182 39.000 -0.017 0.000 1.657 124 F HN 0.496 nan 8.300 nan 0.000 0.606 125 D N 0.331 120.832 120.400 0.169 0.000 2.462 125 D HA 0.162 4.840 4.640 0.064 0.000 0.221 125 D C -0.102 176.289 176.300 0.152 0.000 1.173 125 D CA 0.254 54.352 54.000 0.165 0.000 0.831 125 D CB 0.053 40.960 40.800 0.178 0.000 1.001 125 D HN 0.269 nan 8.370 nan 0.000 0.499 126 L N 0.185 121.501 121.223 0.155 0.000 2.386 126 L HA 0.461 4.840 4.340 0.064 0.000 0.271 126 L C -1.062 175.924 176.870 0.194 0.000 0.993 126 L CA -0.892 54.051 54.840 0.172 0.000 0.819 126 L CB 2.336 44.493 42.059 0.162 0.000 1.294 126 L HN -0.187 nan 8.230 nan 0.000 0.414 127 D N 2.731 123.252 120.400 0.202 0.000 2.481 127 D HA 0.268 4.946 4.640 0.064 0.000 0.246 127 D C -0.000 176.348 176.300 0.080 0.000 1.109 127 D CA -0.232 53.844 54.000 0.127 0.000 0.845 127 D CB 2.089 42.948 40.800 0.098 0.000 1.160 127 D HN 0.470 nan 8.370 nan 0.000 0.534 128 I N 3.024 123.528 120.570 -0.109 0.000 3.793 128 I HA -0.057 4.151 4.170 0.064 0.000 0.315 128 I C 1.286 177.244 176.117 -0.265 0.000 1.275 128 I CA 0.259 61.281 61.300 -0.463 0.000 1.214 128 I CB 0.298 37.825 38.000 -0.789 0.000 1.018 128 I HN 0.333 nan 8.210 nan 0.000 0.439 129 T N 0.446 114.921 114.554 -0.131 0.000 2.635 129 T HA -0.232 4.156 4.350 0.064 0.000 0.267 129 T C 2.084 176.676 174.700 -0.181 0.000 1.040 129 T CA 2.233 64.260 62.100 -0.122 0.000 1.156 129 T CB -0.272 68.555 68.868 -0.067 0.000 0.863 129 T HN 0.623 nan 8.240 nan 0.000 0.430 130 S N 1.098 116.703 115.700 -0.158 0.000 2.383 130 S HA -0.078 4.431 4.470 0.064 0.000 0.227 130 S C 1.883 176.224 174.600 -0.432 0.000 1.026 130 S CA 0.826 58.848 58.200 -0.298 0.000 0.981 130 S CB -0.917 62.207 63.200 -0.126 0.000 0.818 130 S HN 0.454 nan 8.310 nan 0.000 0.472 131 F N 2.625 122.369 119.950 -0.343 0.000 2.095 131 F HA -0.038 4.527 4.527 0.063 0.000 0.298 131 F C 1.998 177.600 175.800 -0.331 0.000 1.104 131 F CA 1.354 59.160 58.000 -0.324 0.000 1.232 131 F CB -0.295 38.325 39.000 -0.633 0.000 0.987 131 F HN 0.122 nan 8.300 nan 0.000 0.475 132 I N 0.792 121.169 120.570 -0.322 0.000 2.226 132 I HA -0.264 3.944 4.170 0.064 0.000 0.245 132 I C 2.413 178.293 176.117 -0.395 0.000 1.100 132 I CA 1.727 62.826 61.300 -0.335 0.000 1.374 132 I CB -1.602 36.275 38.000 -0.204 0.000 1.057 132 I HN 0.371 nan 8.210 nan 0.000 0.413 133 E N 0.089 120.057 120.200 -0.387 0.000 2.150 133 E HA -0.164 4.225 4.350 0.064 0.000 0.193 133 E C 0.709 177.135 176.600 -0.290 0.000 0.985 133 E CA 0.633 56.828 56.400 -0.341 0.000 0.814 133 E CB 0.029 29.543 29.700 -0.310 0.000 0.752 133 E HN 0.581 nan 8.360 nan 0.000 0.466 134 H N 0.000 118.919 119.070 -0.252 0.000 2.539 134 H HA 0.000 4.594 4.556 0.064 0.000 0.296 134 H CA 0.000 55.908 56.048 -0.233 0.000 1.023 134 H CB 0.000 29.658 29.762 -0.173 0.000 1.292 134 H HN 0.000 nan 8.280 nan 0.000 0.496