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 2wko_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDAVADVSIE DATA SEQUENCE DSVISLSGDH XIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.622 177.584 0.063 0.000 1.274 1 A CA 0.000 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 T N 1.835 116.426 114.554 0.062 0.000 2.926 2 T HA 0.435 4.784 4.350 -0.001 0.000 0.307 2 T C 0.101 174.859 174.700 0.096 0.000 1.059 2 T CA 0.125 62.263 62.100 0.063 0.000 1.122 2 T CB 0.704 69.599 68.868 0.044 0.000 0.972 2 T HN 0.585 nan 8.240 nan 0.000 0.545 3 K N 0.418 120.874 120.400 0.093 0.000 2.426 3 K HA 0.761 5.080 4.320 -0.001 0.000 0.251 3 K C -0.781 175.873 176.600 0.091 0.000 0.941 3 K CA -0.973 55.390 56.287 0.127 0.000 0.808 3 K CB 2.591 35.170 32.500 0.133 0.000 1.265 3 K HN 0.703 nan 8.250 nan 0.000 0.432 4 A N 0.980 123.875 122.820 0.124 0.000 2.532 4 A HA 0.862 5.181 4.320 -0.001 0.000 0.290 4 A C -1.629 176.052 177.584 0.161 0.000 1.143 4 A CA -0.750 51.336 52.037 0.083 0.000 0.728 4 A CB 2.085 21.053 19.000 -0.054 0.000 1.317 4 A HN 0.401 nan 8.150 nan 0.000 0.414 5 V N -1.014 118.972 119.914 0.121 0.000 3.048 5 V HA 0.630 4.749 4.120 -0.001 0.000 0.303 5 V C -1.564 174.590 176.094 0.101 0.000 1.214 5 V CA -0.333 62.028 62.300 0.101 0.000 0.984 5 V CB 1.725 33.547 31.823 -0.003 0.000 1.054 5 V HN 1.655 nan 8.190 nan 0.000 0.430 6 C N 5.363 124.725 119.300 0.103 0.000 2.535 6 C HA 0.796 5.255 4.460 -0.001 0.000 0.319 6 C C -0.772 174.234 174.990 0.026 0.000 1.171 6 C CA -0.309 58.759 59.018 0.084 0.000 1.394 6 C CB 1.001 28.851 27.740 0.183 0.000 1.990 6 C HN 0.806 nan 8.230 nan 0.000 0.466 7 V N 7.579 127.498 119.914 0.009 0.000 2.333 7 V HA 0.348 4.467 4.120 -0.001 0.000 0.274 7 V C -0.030 176.063 176.094 -0.002 0.000 1.028 7 V CA -0.310 61.987 62.300 -0.004 0.000 0.851 7 V CB 1.156 32.973 31.823 -0.010 0.000 1.000 7 V HN 0.697 nan 8.190 nan 0.000 0.456 8 L N 6.009 127.232 121.223 -0.000 0.000 2.265 8 L HA 0.560 4.899 4.340 -0.001 0.000 0.288 8 L C 0.106 176.968 176.870 -0.014 0.000 1.058 8 L CA -0.063 54.777 54.840 0.000 0.000 0.809 8 L CB 1.069 43.141 42.059 0.021 0.000 1.179 8 L HN 0.633 nan 8.230 nan 0.000 0.429 9 K N 1.533 121.921 120.400 -0.020 0.000 2.480 9 K HA 0.834 5.153 4.320 -0.001 0.000 0.258 9 K C -0.277 176.305 176.600 -0.031 0.000 0.990 9 K CA -0.698 55.574 56.287 -0.025 0.000 0.857 9 K CB 2.884 35.371 32.500 -0.021 0.000 1.384 9 K HN 0.714 nan 8.250 nan 0.000 0.446 10 G N -0.085 108.697 108.800 -0.030 0.000 2.664 10 G HA2 0.150 4.109 3.960 -0.001 0.000 0.303 10 G HA3 0.150 4.109 3.960 -0.001 0.000 0.303 10 G C -1.109 173.777 174.900 -0.024 0.000 1.243 10 G CA -0.539 44.542 45.100 -0.032 0.000 0.826 10 G HN 0.656 nan 8.290 nan 0.000 0.498 11 D N -0.895 119.492 120.400 -0.022 0.000 2.349 11 D HA 0.386 5.025 4.640 -0.001 0.000 0.214 11 D C 1.106 177.397 176.300 -0.014 0.000 1.063 11 D CA 0.643 54.634 54.000 -0.016 0.000 0.847 11 D CB 0.801 41.593 40.800 -0.012 0.000 0.933 11 D HN 0.640 nan 8.370 nan 0.000 0.513 12 G N 0.801 109.591 108.800 -0.018 0.000 3.122 12 G HA2 0.427 4.387 3.960 -0.001 0.000 0.180 12 G HA3 0.427 4.387 3.960 -0.001 0.000 0.180 12 G C -1.600 173.288 174.900 -0.021 0.000 1.279 12 G CA -0.873 44.218 45.100 -0.016 0.000 0.987 12 G HN -0.021 nan 8.290 nan 0.000 0.589 13 P HA 0.134 nan 4.420 nan 0.000 0.241 13 P C 0.211 177.489 177.300 -0.037 0.000 1.191 13 P CA 0.011 63.096 63.100 -0.026 0.000 0.771 13 P CB 0.194 31.881 31.700 -0.023 0.000 0.929 14 V N 2.053 121.940 119.914 -0.046 0.000 2.446 14 V HA 0.043 4.163 4.120 -0.001 0.000 0.276 14 V C 0.445 176.511 176.094 -0.046 0.000 1.030 14 V CA 0.463 62.727 62.300 -0.060 0.000 1.033 14 V CB -0.150 31.625 31.823 -0.079 0.000 0.993 14 V HN 0.191 nan 8.190 nan 0.000 0.477 15 Q N 3.355 123.128 119.800 -0.045 0.000 2.347 15 Q HA 0.794 5.133 4.340 -0.001 0.000 0.271 15 Q C -0.062 175.917 176.000 -0.036 0.000 1.064 15 Q CA -0.653 55.130 55.803 -0.035 0.000 0.800 15 Q CB 2.878 31.599 28.738 -0.029 0.000 1.304 15 Q HN 0.867 nan 8.270 nan 0.000 0.438 16 G N 1.144 109.926 108.800 -0.029 0.000 2.623 16 G HA2 0.656 4.615 3.960 -0.001 0.000 0.290 16 G HA3 0.656 4.615 3.960 -0.001 0.000 0.290 16 G C -1.625 173.257 174.900 -0.030 0.000 1.437 16 G CA -0.592 44.489 45.100 -0.032 0.000 0.798 16 G HN 0.460 nan 8.290 nan 0.000 0.488 17 I N 0.867 121.408 120.570 -0.049 0.000 2.466 17 I HA 0.449 4.618 4.170 -0.001 0.000 0.289 17 I C -0.901 175.140 176.117 -0.127 0.000 1.026 17 I CA -0.862 60.395 61.300 -0.071 0.000 1.078 17 I CB 2.066 40.021 38.000 -0.074 0.000 1.249 17 I HN 0.127 nan 8.210 nan 0.000 0.429 18 I N 5.524 126.009 120.570 -0.142 0.000 2.466 18 I HA 0.366 4.535 4.170 -0.001 0.000 0.289 18 I C -0.525 175.326 176.117 -0.443 0.000 1.026 18 I CA -0.621 60.511 61.300 -0.280 0.000 1.078 18 I CB 1.771 39.690 38.000 -0.135 0.000 1.249 18 I HN 0.550 nan 8.210 nan 0.000 0.429 19 N N 5.867 124.069 118.700 -0.830 0.000 2.443 19 N HA 0.580 5.319 4.740 -0.001 0.000 0.295 19 N C -1.240 173.666 175.510 -1.007 0.000 1.076 19 N CA -0.293 52.162 53.050 -0.991 0.000 0.919 19 N CB 2.198 39.604 38.487 -1.802 0.000 1.176 19 N HN 0.232 nan 8.380 nan 0.000 0.487 20 F N 0.290 120.039 119.950 -0.335 0.000 2.520 20 F HA 0.364 4.890 4.527 -0.002 0.000 0.322 20 F C 0.413 176.278 175.800 0.108 0.000 1.103 20 F CA -0.763 57.209 58.000 -0.047 0.000 0.926 20 F CB 1.999 40.988 39.000 -0.019 0.000 1.154 20 F HN 0.387 nan 8.300 nan 0.000 0.453 21 E N 2.227 122.692 120.200 0.441 0.000 2.304 21 E HA 0.314 4.663 4.350 -0.001 0.000 0.277 21 E C -1.751 175.001 176.600 0.252 0.000 0.898 21 E CA -0.659 55.959 56.400 0.363 0.000 0.764 21 E CB 1.798 31.780 29.700 0.469 0.000 1.216 21 E HN 0.677 nan 8.360 nan 0.000 0.419 22 Q N 4.386 124.292 119.800 0.176 0.000 2.337 22 Q HA 0.263 4.602 4.340 -0.001 0.000 0.264 22 Q C -0.140 175.912 176.000 0.087 0.000 1.007 22 Q CA -0.386 55.492 55.803 0.124 0.000 0.727 22 Q CB 1.046 29.850 28.738 0.109 0.000 1.256 22 Q HN 0.592 nan 8.270 nan 0.000 0.467 23 K N 1.497 121.940 120.400 0.071 0.000 2.057 23 K HA -0.050 4.269 4.320 -0.001 0.000 0.207 23 K C 0.079 176.702 176.600 0.039 0.000 1.049 23 K CA 1.140 57.456 56.287 0.049 0.000 0.931 23 K CB 0.309 32.831 32.500 0.036 0.000 0.714 23 K HN 0.519 nan 8.250 nan 0.000 0.440 24 E N -0.655 119.566 120.200 0.036 0.000 2.299 24 E HA 0.098 4.447 4.350 -0.001 0.000 0.265 24 E C 0.474 177.089 176.600 0.025 0.000 0.911 24 E CA -0.241 56.175 56.400 0.026 0.000 0.789 24 E CB 1.940 31.651 29.700 0.018 0.000 1.246 24 E HN 0.040 nan 8.360 nan 0.000 0.427 25 S N 1.107 116.818 115.700 0.018 0.000 2.420 25 S HA -0.212 4.257 4.470 -0.001 0.000 0.237 25 S C 0.953 175.555 174.600 0.003 0.000 1.023 25 S CA 1.602 59.809 58.200 0.012 0.000 0.991 25 S CB -0.333 62.871 63.200 0.007 0.000 0.792 25 S HN 0.599 nan 8.310 nan 0.000 0.488 26 N N 0.849 119.550 118.700 0.001 0.000 2.365 26 N HA 0.315 5.054 4.740 -0.001 0.000 0.257 26 N C 0.141 175.653 175.510 0.003 0.000 1.287 26 N CA -0.002 53.043 53.050 -0.009 0.000 0.882 26 N CB -0.113 38.363 38.487 -0.018 0.000 1.250 26 N HN 0.343 nan 8.380 nan 0.000 0.507 27 G N 0.819 109.630 108.800 0.018 0.000 2.502 27 G HA2 0.521 4.480 3.960 -0.001 0.000 0.305 27 G HA3 0.521 4.480 3.960 -0.001 0.000 0.305 27 G C -2.546 172.380 174.900 0.044 0.000 1.190 27 G CA -1.275 43.842 45.100 0.029 0.000 0.933 27 G HN 0.084 nan 8.290 nan 0.000 0.503 28 P HA 0.197 nan 4.420 nan 0.000 0.272 28 P C -0.512 176.849 177.300 0.101 0.000 1.240 28 P CA -0.254 62.889 63.100 0.071 0.000 0.791 28 P CB 1.169 32.907 31.700 0.062 0.000 0.978 29 V N 1.994 121.989 119.914 0.135 0.000 2.398 29 V HA 0.258 4.378 4.120 -0.001 0.000 0.286 29 V C 0.707 176.923 176.094 0.204 0.000 1.026 29 V CA -0.596 61.819 62.300 0.192 0.000 0.868 29 V CB 1.015 32.986 31.823 0.247 0.000 0.982 29 V HN 0.504 nan 8.190 nan 0.000 0.443 30 K N 4.071 124.610 120.400 0.232 0.000 2.258 30 K HA 0.584 4.904 4.320 -0.001 0.000 0.284 30 K C -1.235 175.578 176.600 0.354 0.000 1.051 30 K CA -0.340 56.100 56.287 0.255 0.000 0.923 30 K CB 1.273 33.895 32.500 0.203 0.000 1.046 30 K HN 0.513 nan 8.250 nan 0.000 0.474 31 V N 5.904 125.968 119.914 0.250 0.000 2.409 31 V HA 0.549 4.668 4.120 -0.001 0.000 0.291 31 V C -1.073 175.131 176.094 0.183 0.000 1.020 31 V CA -0.631 61.682 62.300 0.021 0.000 0.848 31 V CB 0.521 32.315 31.823 -0.049 0.000 0.990 31 V HN 0.954 nan 8.190 nan 0.000 0.430 32 W N 3.674 124.869 121.300 -0.175 0.000 3.296 32 W HA 0.907 5.566 4.660 -0.002 0.000 0.314 32 W C -0.227 176.227 176.519 -0.108 0.000 1.238 32 W CA -0.030 57.250 57.345 -0.109 0.000 1.193 32 W CB 1.184 30.603 29.460 -0.068 0.000 1.383 32 W HN 0.995 nan 8.180 nan 0.000 0.545 33 G N 0.590 109.365 108.800 -0.042 0.000 2.404 33 G HA2 0.458 4.417 3.960 -0.001 0.000 0.253 33 G HA3 0.458 4.417 3.960 -0.001 0.000 0.253 33 G C -1.609 173.265 174.900 -0.044 0.000 1.253 33 G CA -0.220 44.814 45.100 -0.110 0.000 0.917 33 G HN 1.161 nan 8.290 nan 0.000 0.480 34 S N -0.885 114.776 115.700 -0.065 0.000 2.548 34 S HA 0.744 5.213 4.470 -0.001 0.000 0.276 34 S C -1.206 173.351 174.600 -0.072 0.000 1.129 34 S CA -0.608 57.558 58.200 -0.056 0.000 0.931 34 S CB 1.055 64.240 63.200 -0.025 0.000 1.068 34 S HN 0.696 nan 8.310 nan 0.000 0.480 35 I N 4.941 125.458 120.570 -0.089 0.000 2.389 35 I HA 0.456 4.625 4.170 -0.001 0.000 0.288 35 I C -0.037 176.033 176.117 -0.080 0.000 0.999 35 I CA -0.645 60.603 61.300 -0.086 0.000 1.129 35 I CB 1.833 39.763 38.000 -0.116 0.000 1.288 35 I HN 0.620 nan 8.210 nan 0.000 0.444 36 K N 3.978 124.339 120.400 -0.064 0.000 2.211 36 K HA 0.812 5.131 4.320 -0.001 0.000 0.237 36 K C 0.629 177.190 176.600 -0.065 0.000 1.002 36 K CA -0.275 55.978 56.287 -0.057 0.000 0.885 36 K CB 1.796 34.273 32.500 -0.038 0.000 1.136 36 K HN 0.717 nan 8.250 nan 0.000 0.448 37 G N 0.348 109.115 108.800 -0.056 0.000 2.141 37 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.242 37 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.242 37 G C -0.327 174.525 174.900 -0.081 0.000 0.982 37 G CA 0.160 45.227 45.100 -0.056 0.000 0.662 37 G HN 0.393 nan 8.290 nan 0.000 0.527 38 L N 1.779 122.935 121.223 -0.112 0.000 2.325 38 L HA 0.549 4.888 4.340 -0.001 0.000 0.279 38 L C 1.512 178.358 176.870 -0.040 0.000 1.054 38 L CA -0.368 54.356 54.840 -0.193 0.000 0.804 38 L CB 1.382 43.231 42.059 -0.349 0.000 1.200 38 L HN 0.361 nan 8.230 nan 0.000 0.436 39 T N -0.898 113.692 114.554 0.059 0.000 2.937 39 T HA 0.012 4.361 4.350 -0.001 0.000 0.316 39 T C 0.129 174.965 174.700 0.226 0.000 1.079 39 T CA -0.612 61.581 62.100 0.156 0.000 1.131 39 T CB 0.690 69.661 68.868 0.171 0.000 1.000 39 T HN 0.651 nan 8.240 nan 0.000 0.549 40 E N 1.271 121.538 120.200 0.111 0.000 2.452 40 E HA 0.399 4.748 4.350 -0.001 0.000 0.261 40 E C 0.837 177.475 176.600 0.064 0.000 0.987 40 E CA 0.710 57.157 56.400 0.079 0.000 0.926 40 E CB -0.485 29.238 29.700 0.039 0.000 0.934 40 E HN 1.121 nan 8.360 nan 0.000 0.452 41 G N 2.662 111.487 108.800 0.043 0.000 2.306 41 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.262 41 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.262 41 G C -1.098 173.756 174.900 -0.078 0.000 1.263 41 G CA -0.506 44.575 45.100 -0.032 0.000 1.088 41 G HN 0.543 nan 8.290 nan 0.000 0.489 42 L N 1.285 122.390 121.223 -0.198 0.000 2.325 42 L HA 0.650 4.989 4.340 -0.001 0.000 0.279 42 L C -0.180 176.429 176.870 -0.435 0.000 1.054 42 L CA -0.882 53.850 54.840 -0.179 0.000 0.804 42 L CB 1.574 43.579 42.059 -0.090 0.000 1.200 42 L HN 0.572 nan 8.230 nan 0.000 0.436 43 H N 1.579 120.660 119.070 0.017 0.000 2.840 43 H HA 0.230 4.785 4.556 -0.002 0.000 0.340 43 H C -0.041 175.330 175.328 0.072 0.000 1.004 43 H CA -0.648 55.433 56.048 0.054 0.000 1.288 43 H CB 2.051 31.836 29.762 0.039 0.000 1.607 43 H HN 0.779 nan 8.280 nan 0.000 0.522 44 G N 1.657 110.569 108.800 0.186 0.000 2.491 44 G HA2 0.192 4.151 3.960 -0.001 0.000 0.238 44 G HA3 0.192 4.151 3.960 -0.001 0.000 0.238 44 G C -0.980 173.965 174.900 0.075 0.000 1.277 44 G CA 0.136 45.271 45.100 0.058 0.000 0.851 44 G HN 0.382 nan 8.290 nan 0.000 0.573 45 F N 2.074 121.748 119.950 -0.460 0.000 2.671 45 F HA 0.500 5.026 4.527 -0.001 0.000 0.332 45 F C -0.642 174.919 175.800 -0.398 0.000 1.189 45 F CA -1.071 56.772 58.000 -0.261 0.000 0.988 45 F CB 1.228 40.180 39.000 -0.081 0.000 1.258 45 F HN 0.636 nan 8.300 nan 0.000 0.471 46 H N 2.865 121.927 119.070 -0.014 0.000 2.961 46 H HA 0.647 5.203 4.556 -0.000 0.000 0.371 46 H C -1.189 174.100 175.328 -0.066 0.000 1.190 46 H CA -1.359 54.621 56.048 -0.114 0.000 1.138 46 H CB 1.869 31.434 29.762 -0.329 0.000 1.816 46 H HN 0.243 nan 8.280 nan 0.000 0.551 47 V N 2.884 122.836 119.914 0.063 0.000 2.488 47 V HA 0.089 4.208 4.120 -0.001 0.000 0.277 47 V C 0.272 176.439 176.094 0.122 0.000 1.046 47 V CA -0.174 62.173 62.300 0.078 0.000 0.986 47 V CB -0.050 31.795 31.823 0.036 0.000 0.989 47 V HN 0.723 nan 8.190 nan 0.000 0.475 48 H N 2.718 121.791 119.070 0.006 0.000 2.525 48 H HA 0.239 4.795 4.556 -0.001 0.000 0.340 48 H C 0.851 176.107 175.328 -0.120 0.000 1.168 48 H CA -0.509 55.551 56.048 0.019 0.000 1.247 48 H CB 2.265 32.061 29.762 0.057 0.000 1.568 48 H HN 0.747 nan 8.280 nan 0.000 0.536 49 E N 1.792 121.929 120.200 -0.105 0.000 2.058 49 E HA -0.124 4.226 4.350 -0.001 0.000 0.194 49 E C -0.436 175.817 176.600 -0.578 0.000 0.997 49 E CA 1.160 57.304 56.400 -0.426 0.000 0.801 49 E CB 0.250 29.502 29.700 -0.748 0.000 0.746 49 E HN 0.234 nan 8.360 nan 0.000 0.450 50 F N -0.817 119.140 119.950 0.012 0.000 2.450 50 F HA 0.417 4.943 4.527 -0.002 0.000 0.332 50 F C 1.023 176.795 175.800 -0.047 0.000 1.093 50 F CA -0.751 57.232 58.000 -0.028 0.000 1.003 50 F CB 1.722 40.721 39.000 -0.002 0.000 1.151 50 F HN -0.138 nan 8.300 nan 0.000 0.474 51 G N 1.029 109.906 108.800 0.128 0.000 3.574 51 G HA2 0.086 4.045 3.960 -0.001 0.000 0.262 51 G HA3 0.086 4.045 3.960 -0.001 0.000 0.262 51 G C -0.752 174.174 174.900 0.043 0.000 1.231 51 G CA -0.089 45.033 45.100 0.037 0.000 1.608 51 G HN 0.485 nan 8.290 nan 0.000 0.628 52 D N 0.196 120.641 120.400 0.076 0.000 2.425 52 D HA 0.160 4.800 4.640 -0.001 0.000 0.240 52 D C 0.223 176.536 176.300 0.022 0.000 1.080 52 D CA -0.704 53.317 54.000 0.034 0.000 0.836 52 D CB 1.355 42.164 40.800 0.015 0.000 1.125 52 D HN 0.082 nan 8.370 nan 0.000 0.525 53 N N 1.758 120.458 118.700 0.000 0.000 2.200 53 N HA -0.049 4.690 4.740 -0.001 0.000 0.224 53 N C 1.343 176.846 175.510 -0.012 0.000 1.179 53 N CA 0.504 53.549 53.050 -0.008 0.000 0.877 53 N CB 0.399 38.878 38.487 -0.014 0.000 1.072 53 N HN 0.377 nan 8.380 nan 0.000 0.519 54 T N -3.017 111.529 114.554 -0.014 0.000 2.803 54 T HA -0.089 4.261 4.350 -0.001 0.000 0.269 54 T C 1.190 175.881 174.700 -0.015 0.000 1.052 54 T CA 1.198 63.288 62.100 -0.017 0.000 1.136 54 T CB -0.258 68.596 68.868 -0.024 0.000 0.864 54 T HN 0.155 nan 8.240 nan 0.000 0.467 55 A N 0.670 123.482 122.820 -0.012 0.000 2.827 55 A HA 0.730 5.049 4.320 -0.001 0.000 0.300 55 A C 1.260 178.838 177.584 -0.010 0.000 1.237 55 A CA 0.081 52.112 52.037 -0.010 0.000 0.964 55 A CB -0.912 18.084 19.000 -0.007 0.000 1.143 55 A HN 1.216 nan 8.150 nan 0.000 0.554 56 G N -0.802 107.989 108.800 -0.015 0.000 2.552 56 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.265 56 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.265 56 G C 1.012 175.895 174.900 -0.027 0.000 1.234 56 G CA -0.008 45.079 45.100 -0.021 0.000 0.944 56 G HN 0.797 nan 8.290 nan 0.000 0.568 57 c N 0.265 118.839 118.600 -0.044 0.000 2.456 57 c HA 0.144 4.713 4.570 -0.001 0.000 0.279 57 c C 3.113 177.168 174.090 -0.057 0.000 1.427 57 c CA 1.787 58.071 56.329 -0.075 0.000 1.778 57 c CB -1.537 40.902 42.510 -0.118 0.000 1.842 57 c HN 0.824 nan 8.230 nan 0.000 0.531 58 T N 1.535 116.078 114.554 -0.019 0.000 2.867 58 T HA -0.122 4.227 4.350 -0.001 0.000 0.268 58 T C 1.897 176.623 174.700 0.043 0.000 1.057 58 T CA 1.868 63.977 62.100 0.015 0.000 1.136 58 T CB -0.290 68.589 68.868 0.018 0.000 0.874 58 T HN 0.757 nan 8.240 nan 0.000 0.466 59 S N 1.678 117.397 115.700 0.033 0.000 2.555 59 S HA 0.184 4.653 4.470 -0.001 0.000 0.230 59 S C 2.228 176.907 174.600 0.133 0.000 0.978 59 S CA 0.486 58.719 58.200 0.055 0.000 0.934 59 S CB -0.390 62.819 63.200 0.014 0.000 0.766 59 S HN 0.503 nan 8.310 nan 0.000 0.533 60 A N 1.642 124.534 122.820 0.121 0.000 2.172 60 A HA 0.440 4.759 4.320 -0.001 0.000 0.216 60 A C 1.652 179.431 177.584 0.325 0.000 1.154 60 A CA 0.811 52.957 52.037 0.182 0.000 0.701 60 A CB -1.364 17.650 19.000 0.023 0.000 0.789 60 A HN 1.279 nan 8.150 nan 0.000 0.465 61 G N -0.993 108.013 108.800 0.342 0.000 2.598 61 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.244 61 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.244 61 G C -2.527 172.557 174.900 0.307 0.000 1.302 61 G CA -0.111 45.192 45.100 0.339 0.000 0.903 61 G HN 0.518 nan 8.290 nan 0.000 0.575 62 P HA 0.348 nan 4.420 nan 0.000 0.297 62 P C -0.055 177.158 177.300 -0.145 0.000 1.307 62 P CA -0.603 62.503 63.100 0.011 0.000 0.773 62 P CB 0.191 31.814 31.700 -0.129 0.000 1.265 63 H N -1.200 117.556 119.070 -0.523 0.000 2.972 63 H HA -0.007 4.549 4.556 -0.000 0.000 0.343 63 H C -0.007 175.120 175.328 -0.334 0.000 1.054 63 H CA -0.583 55.123 56.048 -0.570 0.000 1.412 63 H CB -0.099 29.417 29.762 -0.410 0.000 1.385 63 H HN 0.277 nan 8.280 nan 0.000 0.600 64 F N 3.419 123.236 119.950 -0.221 0.000 2.571 64 F HA -0.004 4.523 4.527 -0.000 0.000 0.384 64 F C 0.232 175.913 175.800 -0.199 0.000 1.058 64 F CA -0.467 57.404 58.000 -0.214 0.000 1.200 64 F CB -0.062 38.846 39.000 -0.154 0.000 1.077 64 F HN 0.507 nan 8.300 nan 0.000 0.558 65 N N 7.729 126.105 118.700 -0.541 0.000 2.666 65 N HA 0.291 5.030 4.740 -0.001 0.000 0.253 65 N C -2.282 172.943 175.510 -0.474 0.000 1.621 65 N CA -1.263 51.489 53.050 -0.497 0.000 0.785 65 N CB 0.570 38.773 38.487 -0.474 0.000 1.332 65 N HN 0.264 nan 8.380 nan 0.000 0.514 66 P HA 0.030 nan 4.420 nan 0.000 0.233 66 P C 0.590 177.728 177.300 -0.269 0.000 1.167 66 P CA 0.581 63.425 63.100 -0.427 0.000 0.770 66 P CB 0.535 31.930 31.700 -0.508 0.000 0.837 67 L N -0.950 120.106 121.223 -0.279 0.000 2.700 67 L HA 0.199 4.538 4.340 -0.001 0.000 0.234 67 L C 0.233 177.041 176.870 -0.104 0.000 1.156 67 L CA -0.189 54.555 54.840 -0.161 0.000 0.946 67 L CB -0.512 41.454 42.059 -0.156 0.000 1.216 67 L HN -0.208 nan 8.230 nan 0.000 0.493 68 S N 1.385 117.019 115.700 -0.110 0.000 3.572 68 S HA -0.137 4.332 4.470 -0.001 0.000 0.394 68 S C 0.230 174.820 174.600 -0.017 0.000 0.923 68 S CA 0.547 58.711 58.200 -0.060 0.000 1.291 68 S CB -1.136 62.034 63.200 -0.049 0.000 0.914 68 S HN 0.414 nan 8.310 nan 0.000 0.545 69 R N 0.715 121.233 120.500 0.030 0.000 2.856 69 R HA 0.525 4.864 4.340 -0.001 0.000 0.258 69 R C 0.414 176.771 176.300 0.095 0.000 1.066 69 R CA -0.914 55.208 56.100 0.036 0.000 1.045 69 R CB 0.787 31.087 30.300 -0.001 0.000 1.178 69 R HN 0.290 nan 8.270 nan 0.000 0.499 70 K N 0.640 121.029 120.400 -0.019 0.000 2.107 70 K HA 0.104 4.423 4.320 -0.001 0.000 0.251 70 K C -0.002 176.343 176.600 -0.425 0.000 1.012 70 K CA -0.430 55.809 56.287 -0.080 0.000 0.920 70 K CB 0.337 32.802 32.500 -0.058 0.000 1.033 70 K HN 0.445 nan 8.250 nan 0.000 0.478 71 H N -0.561 118.142 119.070 -0.611 0.000 2.764 71 H HA 0.296 4.851 4.556 -0.003 0.000 0.341 71 H C -0.069 175.064 175.328 -0.325 0.000 1.072 71 H CA 0.762 56.357 56.048 -0.754 0.000 1.444 71 H CB 0.660 30.215 29.762 -0.346 0.000 1.458 71 H HN 0.654 nan 8.280 nan 0.000 0.572 72 G N 1.960 110.265 108.800 -0.825 0.000 2.788 72 G HA2 0.489 4.448 3.960 -0.001 0.000 0.293 72 G HA3 0.489 4.448 3.960 -0.001 0.000 0.293 72 G C -0.285 174.311 174.900 -0.506 0.000 1.392 72 G CA -0.579 44.209 45.100 -0.521 0.000 0.810 72 G HN 0.895 nan 8.290 nan 0.000 0.508 73 G N -0.702 107.968 108.800 -0.216 0.000 2.599 73 G HA2 0.496 4.455 3.960 -0.001 0.000 0.264 73 G HA3 0.496 4.455 3.960 -0.001 0.000 0.264 73 G C -0.804 174.056 174.900 -0.065 0.000 1.200 73 G CA -0.632 44.411 45.100 -0.095 0.000 0.896 73 G HN 0.363 nan 8.290 nan 0.000 0.536 74 P HA -0.033 nan 4.420 nan 0.000 0.220 74 P C 0.960 178.269 177.300 0.015 0.000 1.148 74 P CA 0.979 64.092 63.100 0.023 0.000 0.803 74 P CB 0.341 32.080 31.700 0.065 0.000 0.782 75 K N -0.208 120.195 120.400 0.006 0.000 2.387 75 K HA 0.155 4.475 4.320 -0.001 0.000 0.198 75 K C 0.137 176.731 176.600 -0.009 0.000 1.022 75 K CA -0.041 56.249 56.287 0.005 0.000 1.128 75 K CB -0.163 32.343 32.500 0.010 0.000 0.853 75 K HN 0.223 nan 8.250 nan 0.000 0.523 76 D N 1.137 121.520 120.400 -0.028 0.000 2.255 76 D HA 0.058 4.697 4.640 -0.001 0.000 0.249 76 D C 0.881 177.159 176.300 -0.038 0.000 1.078 76 D CA -0.033 53.942 54.000 -0.041 0.000 0.896 76 D CB 1.404 42.161 40.800 -0.072 0.000 1.194 76 D HN 0.023 nan 8.370 nan 0.000 0.429 77 E N 0.439 120.621 120.200 -0.030 0.000 2.208 77 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 77 E C 0.142 176.720 176.600 -0.036 0.000 0.988 77 E CA 0.682 57.069 56.400 -0.023 0.000 0.828 77 E CB 0.306 29.998 29.700 -0.014 0.000 0.763 77 E HN 0.285 nan 8.360 nan 0.000 0.478 78 E N 1.039 121.206 120.200 -0.055 0.000 2.081 78 E HA 0.138 4.487 4.350 -0.001 0.000 0.281 78 E C -0.833 175.688 176.600 -0.132 0.000 0.986 78 E CA -0.314 56.040 56.400 -0.077 0.000 0.796 78 E CB 0.243 29.902 29.700 -0.069 0.000 1.085 78 E HN 0.090 nan 8.360 nan 0.000 0.398 79 R N 2.023 122.434 120.500 -0.148 0.000 2.728 79 R HA 0.373 4.712 4.340 -0.001 0.000 0.274 79 R C -0.976 175.230 176.300 -0.155 0.000 1.032 79 R CA -0.942 55.017 56.100 -0.235 0.000 0.866 79 R CB 0.461 30.656 30.300 -0.176 0.000 1.263 79 R HN 0.439 nan 8.270 nan 0.000 0.475 80 H N 0.102 119.121 119.070 -0.085 0.000 2.707 80 H HA 0.079 4.634 4.556 -0.003 0.000 0.359 80 H C 1.233 176.487 175.328 -0.124 0.000 1.113 80 H CA -0.436 55.553 56.048 -0.099 0.000 1.422 80 H CB 1.471 31.230 29.762 -0.005 0.000 1.443 80 H HN 0.320 nan 8.280 nan 0.000 0.591 81 V N 2.715 122.560 119.914 -0.114 0.000 2.277 81 V HA -0.300 3.819 4.120 -0.001 0.000 0.253 81 V C 2.325 178.447 176.094 0.047 0.000 1.067 81 V CA 2.420 64.629 62.300 -0.151 0.000 1.047 81 V CB -0.793 30.749 31.823 -0.468 0.000 0.649 81 V HN 1.092 nan 8.190 nan 0.000 0.447 82 G N -0.759 108.109 108.800 0.113 0.000 2.848 82 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.208 82 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.208 82 G C 0.155 175.127 174.900 0.121 0.000 1.152 82 G CA -0.037 45.153 45.100 0.151 0.000 0.789 82 G HN 0.469 nan 8.290 nan 0.000 0.531 83 D N 0.814 121.288 120.400 0.124 0.000 2.383 83 D HA 0.182 4.821 4.640 -0.001 0.000 0.245 83 D C 1.177 177.559 176.300 0.137 0.000 1.263 83 D CA 0.036 54.124 54.000 0.146 0.000 0.936 83 D CB 1.027 41.819 40.800 -0.014 0.000 1.053 83 D HN 0.136 nan 8.370 nan 0.000 0.507 84 L N 1.243 122.571 121.223 0.174 0.000 2.667 84 L HA 0.247 4.587 4.340 -0.001 0.000 0.232 84 L C 1.534 178.536 176.870 0.220 0.000 1.138 84 L CA -0.212 54.735 54.840 0.178 0.000 0.921 84 L CB -0.273 41.879 42.059 0.154 0.000 1.180 84 L HN 0.535 nan 8.230 nan 0.000 0.487 85 G N 0.994 109.911 108.800 0.194 0.000 2.509 85 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.256 85 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.256 85 G C -0.304 174.684 174.900 0.148 0.000 1.152 85 G CA -0.478 44.716 45.100 0.157 0.000 0.951 85 G HN 0.274 nan 8.290 nan 0.000 0.559 86 N N 0.380 119.146 118.700 0.109 0.000 2.269 86 N HA 0.572 5.311 4.740 -0.001 0.000 0.304 86 N C 0.161 175.672 175.510 0.002 0.000 1.072 86 N CA 0.227 53.318 53.050 0.069 0.000 0.802 86 N CB 2.328 40.840 38.487 0.040 0.000 1.348 86 N HN 1.193 nan 8.380 nan 0.000 0.484 87 V N -1.086 118.785 119.914 -0.072 0.000 2.743 87 V HA 0.616 4.735 4.120 -0.001 0.000 0.301 87 V C 0.495 176.564 176.094 -0.042 0.000 1.057 87 V CA -0.424 61.771 62.300 -0.174 0.000 1.006 87 V CB 1.491 33.071 31.823 -0.405 0.000 1.024 87 V HN 0.653 nan 8.190 nan 0.000 0.473 88 T N 2.903 117.431 114.554 -0.044 0.000 2.770 88 T HA 0.727 5.076 4.350 -0.001 0.000 0.283 88 T C -0.192 174.515 174.700 0.011 0.000 0.988 88 T CA 0.174 62.275 62.100 0.001 0.000 0.957 88 T CB 0.579 69.441 68.868 -0.009 0.000 0.930 88 T HN 1.551 nan 8.240 nan 0.000 0.443 89 A N 4.615 127.474 122.820 0.065 0.000 2.301 89 A HA 0.652 4.971 4.320 -0.001 0.000 0.312 89 A C 0.302 177.905 177.584 0.032 0.000 1.182 89 A CA -0.791 51.274 52.037 0.047 0.000 0.826 89 A CB 0.425 19.477 19.000 0.086 0.000 1.134 89 A HN 0.980 nan 8.150 nan 0.000 0.501 90 D N 1.192 121.598 120.400 0.012 0.000 2.425 90 D HA 0.149 4.788 4.640 -0.001 0.000 0.274 90 D C 1.065 177.373 176.300 0.013 0.000 1.242 90 D CA -0.049 53.956 54.000 0.009 0.000 1.060 90 D CB 0.345 41.146 40.800 0.001 0.000 1.112 90 D HN 0.509 nan 8.370 nan 0.000 0.561 91 K N -1.293 119.112 120.400 0.009 0.000 2.288 91 K HA -0.065 4.255 4.320 -0.001 0.000 0.201 91 K C 0.108 176.713 176.600 0.007 0.000 1.048 91 K CA 0.839 57.132 56.287 0.009 0.000 0.956 91 K CB -0.186 32.318 32.500 0.006 0.000 0.746 91 K HN 0.215 nan 8.250 nan 0.000 0.461 92 D N 1.052 121.454 120.400 0.003 0.000 2.325 92 D HA 0.158 4.798 4.640 -0.001 0.000 0.234 92 D C 0.338 176.635 176.300 -0.005 0.000 1.122 92 D CA 0.656 54.655 54.000 -0.001 0.000 0.850 92 D CB 0.601 41.398 40.800 -0.003 0.000 0.921 92 D HN 0.338 nan 8.370 nan 0.000 0.513 93 A N -0.578 122.242 122.820 -0.001 0.000 2.847 93 A HA -0.218 4.101 4.320 -0.001 0.000 0.263 93 A C 0.441 178.009 177.584 -0.028 0.000 1.391 93 A CA 0.598 52.630 52.037 -0.009 0.000 0.866 93 A CB -2.030 16.962 19.000 -0.014 0.000 1.057 93 A HN 0.193 nan 8.150 nan 0.000 0.673 94 V N -0.493 119.408 119.914 -0.022 0.000 2.427 94 V HA 0.699 4.818 4.120 -0.001 0.000 0.286 94 V C 0.586 176.658 176.094 -0.036 0.000 1.034 94 V CA -0.075 62.205 62.300 -0.033 0.000 0.893 94 V CB 1.604 33.413 31.823 -0.024 0.000 0.982 94 V HN 1.386 nan 8.190 nan 0.000 0.452 95 A N 3.467 126.250 122.820 -0.061 0.000 2.273 95 A HA 0.588 4.907 4.320 -0.001 0.000 0.315 95 A C -0.460 177.076 177.584 -0.081 0.000 1.256 95 A CA -0.632 51.361 52.037 -0.073 0.000 0.851 95 A CB 0.281 19.215 19.000 -0.110 0.000 1.172 95 A HN 0.772 nan 8.150 nan 0.000 0.508 96 D N 2.395 122.761 120.400 -0.056 0.000 2.316 96 D HA 0.321 4.961 4.640 -0.001 0.000 0.245 96 D C -0.364 175.905 176.300 -0.053 0.000 1.171 96 D CA 0.268 54.245 54.000 -0.039 0.000 0.856 96 D CB 1.775 42.568 40.800 -0.012 0.000 1.090 96 D HN 0.194 nan 8.370 nan 0.000 0.476 97 V N 2.077 121.955 119.914 -0.061 0.000 2.407 97 V HA 0.353 4.473 4.120 -0.001 0.000 0.278 97 V C 0.378 176.493 176.094 0.034 0.000 1.037 97 V CA -0.196 62.053 62.300 -0.085 0.000 0.900 97 V CB 1.535 33.240 31.823 -0.196 0.000 0.983 97 V HN 0.466 nan 8.190 nan 0.000 0.459 98 S N 5.913 121.635 115.700 0.037 0.000 2.609 98 S HA 0.668 5.137 4.470 -0.001 0.000 0.250 98 S C -1.034 173.608 174.600 0.070 0.000 1.112 98 S CA -0.379 57.874 58.200 0.089 0.000 1.102 98 S CB 0.293 63.527 63.200 0.056 0.000 1.124 98 S HN 0.563 nan 8.310 nan 0.000 0.460 99 I N 2.871 123.504 120.570 0.106 0.000 2.730 99 I HA 0.512 4.681 4.170 -0.001 0.000 0.298 99 I C -0.369 175.817 176.117 0.115 0.000 1.089 99 I CA -0.694 60.670 61.300 0.106 0.000 1.041 99 I CB 2.400 40.487 38.000 0.145 0.000 1.235 99 I HN 0.499 nan 8.210 nan 0.000 0.423 100 E N 3.437 123.695 120.200 0.096 0.000 2.199 100 E HA 0.377 4.726 4.350 -0.001 0.000 0.265 100 E C -1.801 174.860 176.600 0.101 0.000 0.882 100 E CA -0.562 55.896 56.400 0.097 0.000 0.759 100 E CB 2.042 31.781 29.700 0.065 0.000 1.148 100 E HN 0.492 nan 8.360 nan 0.000 0.412 101 D N 1.372 121.845 120.400 0.121 0.000 2.619 101 D HA 0.302 4.941 4.640 -0.001 0.000 0.241 101 D C -0.188 176.176 176.300 0.107 0.000 1.087 101 D CA -0.389 53.682 54.000 0.119 0.000 0.851 101 D CB 1.881 42.770 40.800 0.149 0.000 1.474 101 D HN 0.236 nan 8.370 nan 0.000 0.478 102 S N 0.908 116.661 115.700 0.089 0.000 2.503 102 S HA 0.046 4.515 4.470 -0.001 0.000 0.217 102 S C 1.479 176.134 174.600 0.091 0.000 0.999 102 S CA -0.075 58.169 58.200 0.074 0.000 0.914 102 S CB 0.437 63.669 63.200 0.053 0.000 0.782 102 S HN 0.407 nan 8.310 nan 0.000 0.520 103 V N 2.282 122.272 119.914 0.127 0.000 2.581 103 V HA 0.248 4.367 4.120 -0.001 0.000 0.240 103 V C 1.015 177.281 176.094 0.286 0.000 1.054 103 V CA 0.194 62.615 62.300 0.201 0.000 1.076 103 V CB -0.432 31.482 31.823 0.152 0.000 0.748 103 V HN 0.509 nan 8.190 nan 0.000 0.474 104 I N -0.684 120.011 120.570 0.209 0.000 2.938 104 I HA 0.449 4.618 4.170 -0.001 0.000 0.285 104 I C 0.115 176.342 176.117 0.185 0.000 1.182 104 I CA 0.656 62.085 61.300 0.214 0.000 1.388 104 I CB 0.703 38.814 38.000 0.186 0.000 1.390 104 I HN 0.144 nan 8.210 nan 0.000 0.600 105 S N 3.387 119.188 115.700 0.168 0.000 2.607 105 S HA 0.549 5.018 4.470 -0.001 0.000 0.273 105 S C -0.036 174.602 174.600 0.064 0.000 1.148 105 S CA -0.917 57.348 58.200 0.108 0.000 0.833 105 S CB 1.665 64.916 63.200 0.085 0.000 1.130 105 S HN 0.703 nan 8.310 nan 0.000 0.470 106 L N 2.091 123.340 121.223 0.044 0.000 2.685 106 L HA 0.397 4.736 4.340 -0.001 0.000 0.233 106 L C -0.041 176.838 176.870 0.015 0.000 1.173 106 L CA 0.054 54.899 54.840 0.008 0.000 0.961 106 L CB -0.007 42.064 42.059 0.019 0.000 1.217 106 L HN 0.395 nan 8.230 nan 0.000 0.478 107 S N -1.376 114.343 115.700 0.032 0.000 2.625 107 S HA 0.792 5.261 4.470 -0.001 0.000 0.271 107 S C 0.061 174.691 174.600 0.049 0.000 1.161 107 S CA -0.113 58.106 58.200 0.031 0.000 0.820 107 S CB 2.106 65.318 63.200 0.021 0.000 1.137 107 S HN 0.401 nan 8.310 nan 0.000 0.470 108 G N 1.990 110.818 108.800 0.048 0.000 2.593 108 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.237 108 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.237 108 G C -0.063 174.906 174.900 0.115 0.000 1.312 108 G CA 0.614 45.750 45.100 0.059 0.000 0.896 108 G HN 0.940 nan 8.290 nan 0.000 0.574 109 D N -0.511 119.980 120.400 0.152 0.000 2.347 109 D HA 0.058 4.698 4.640 -0.001 0.000 0.215 109 D C 1.010 177.499 176.300 0.315 0.000 0.976 109 D CA 1.475 55.600 54.000 0.208 0.000 0.884 109 D CB -0.359 40.536 40.800 0.158 0.000 0.915 109 D HN 0.789 nan 8.370 nan 0.000 0.526 113 I N 4.134 124.555 120.570 -0.250 0.000 2.618 113 I HA 0.387 4.556 4.170 -0.001 0.000 0.284 113 I C 1.599 177.604 176.117 -0.186 0.000 1.146 113 I CA 1.777 62.950 61.300 -0.211 0.000 1.425 113 I CB 0.682 38.600 38.000 -0.136 0.000 1.383 113 I HN 0.523 nan 8.210 nan 0.000 0.562 114 G N 4.682 113.385 108.800 -0.162 0.000 2.175 114 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.244 114 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.244 114 G C 0.394 175.214 174.900 -0.134 0.000 0.982 114 G CA -0.318 44.710 45.100 -0.120 0.000 0.641 114 G HN 0.590 nan 8.290 nan 0.000 0.527 115 R N -0.677 119.700 120.500 -0.205 0.000 2.981 115 R HA 0.734 5.073 4.340 -0.001 0.000 0.228 115 R C -0.601 175.613 176.300 -0.144 0.000 1.421 115 R CA -0.392 55.578 56.100 -0.217 0.000 1.073 115 R CB 0.728 30.771 30.300 -0.427 0.000 1.568 115 R HN 0.110 nan 8.270 nan 0.000 0.514 116 T N 1.504 116.002 114.554 -0.094 0.000 2.807 116 T HA 0.344 4.693 4.350 -0.001 0.000 0.279 116 T C -1.003 173.684 174.700 -0.023 0.000 0.993 116 T CA -0.595 61.479 62.100 -0.044 0.000 0.970 116 T CB 1.255 70.115 68.868 -0.015 0.000 0.950 116 T HN 0.165 nan 8.240 nan 0.000 0.441 117 L N 4.814 126.021 121.223 -0.027 0.000 2.289 117 L HA 0.728 5.068 4.340 -0.001 0.000 0.285 117 L C -1.032 175.813 176.870 -0.041 0.000 1.049 117 L CA -0.228 54.591 54.840 -0.034 0.000 0.804 117 L CB 0.981 43.041 42.059 0.002 0.000 1.195 117 L HN 0.426 nan 8.230 nan 0.000 0.428 118 V N 5.579 125.470 119.914 -0.039 0.000 2.588 118 V HA 0.483 4.602 4.120 -0.001 0.000 0.304 118 V C -0.600 175.505 176.094 0.018 0.000 1.042 118 V CA -0.792 61.453 62.300 -0.091 0.000 0.877 118 V CB 1.891 33.537 31.823 -0.296 0.000 0.996 118 V HN 0.559 nan 8.190 nan 0.000 0.425 119 V N 4.913 124.832 119.914 0.009 0.000 2.435 119 V HA 0.567 4.686 4.120 -0.001 0.000 0.290 119 V C -0.391 175.676 176.094 -0.044 0.000 1.030 119 V CA -0.185 62.178 62.300 0.106 0.000 0.881 119 V CB 1.304 33.202 31.823 0.124 0.000 0.983 119 V HN 0.899 nan 8.190 nan 0.000 0.445 120 H N 3.666 122.827 119.070 0.152 0.000 2.595 120 H HA 0.318 4.873 4.556 -0.001 0.000 0.346 120 H C 0.574 176.052 175.328 0.250 0.000 1.181 120 H CA -0.237 55.916 56.048 0.174 0.000 1.242 120 H CB 2.110 31.991 29.762 0.200 0.000 1.652 120 H HN 0.800 nan 8.280 nan 0.000 0.548 121 E N 1.036 121.441 120.200 0.342 0.000 2.106 121 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 121 E C -0.304 176.476 176.600 0.300 0.000 0.984 121 E CA 1.135 57.714 56.400 0.299 0.000 0.806 121 E CB 0.449 30.259 29.700 0.184 0.000 0.750 121 E HN 0.409 nan 8.360 nan 0.000 0.458 122 K N -0.999 119.520 120.400 0.197 0.000 2.372 122 K HA 0.552 4.871 4.320 -0.001 0.000 0.251 122 K C -1.115 175.483 176.600 -0.003 0.000 1.055 122 K CA -0.615 55.689 56.287 0.029 0.000 0.879 122 K CB 1.716 34.245 32.500 0.048 0.000 1.384 122 K HN 0.010 nan 8.250 nan 0.000 0.465 123 A N 1.109 123.897 122.820 -0.054 0.000 2.462 123 A HA 0.043 4.363 4.320 -0.001 0.000 0.243 123 A C -0.404 177.204 177.584 0.039 0.000 1.076 123 A CA 0.114 52.137 52.037 -0.023 0.000 0.773 123 A CB 0.044 19.024 19.000 -0.033 0.000 1.010 123 A HN 0.637 nan 8.150 nan 0.000 0.493 124 D N 1.544 121.993 120.400 0.082 0.000 2.343 124 D HA 0.091 4.730 4.640 -0.001 0.000 0.255 124 D C 0.374 176.753 176.300 0.130 0.000 1.187 124 D CA -0.141 53.951 54.000 0.154 0.000 0.875 124 D CB 0.939 41.904 40.800 0.276 0.000 1.136 124 D HN 0.543 nan 8.370 nan 0.000 0.469 125 D N 3.899 124.368 120.400 0.116 0.000 2.352 125 D HA -0.099 4.541 4.640 -0.001 0.000 0.232 125 D C 1.284 177.649 176.300 0.107 0.000 1.055 125 D CA -0.018 54.035 54.000 0.088 0.000 0.891 125 D CB -0.549 40.285 40.800 0.056 0.000 0.897 125 D HN 0.585 nan 8.370 nan 0.000 0.529 126 L N -1.869 119.458 121.223 0.174 0.000 4.429 126 L HA -0.235 4.105 4.340 -0.001 0.000 0.422 126 L C 1.331 178.234 176.870 0.054 0.000 1.149 126 L CA 0.249 55.145 54.840 0.094 0.000 0.972 126 L CB -2.199 39.882 42.059 0.036 0.000 2.059 126 L HN 0.421 nan 8.230 nan 0.000 0.870 127 G N -1.094 107.814 108.800 0.181 0.000 2.136 127 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.242 127 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.242 127 G C 0.619 175.548 174.900 0.048 0.000 0.989 127 G CA 0.445 45.627 45.100 0.135 0.000 0.682 127 G HN 0.305 nan 8.290 nan 0.000 0.522 128 K N 0.573 120.999 120.400 0.043 0.000 2.372 128 K HA 0.279 4.598 4.320 -0.001 0.000 0.200 128 K C 1.436 178.047 176.600 0.019 0.000 1.022 128 K CA 0.475 56.775 56.287 0.020 0.000 1.125 128 K CB 0.693 33.203 32.500 0.016 0.000 0.855 128 K HN 0.502 nan 8.250 nan 0.000 0.524 129 G N -0.189 108.626 108.800 0.024 0.000 2.537 129 G HA2 0.337 4.297 3.960 -0.001 0.000 0.273 129 G HA3 0.337 4.297 3.960 -0.001 0.000 0.273 129 G C 0.323 175.229 174.900 0.009 0.000 1.189 129 G CA -0.542 44.567 45.100 0.016 0.000 0.881 129 G HN 0.138 nan 8.290 nan 0.000 0.535 130 G N -0.298 108.505 108.800 0.006 0.000 3.741 130 G HA2 0.425 4.384 3.960 -0.001 0.000 0.263 130 G HA3 0.425 4.384 3.960 -0.001 0.000 0.263 130 G C 0.007 174.908 174.900 0.002 0.000 1.175 130 G CA -0.497 44.605 45.100 0.003 0.000 1.642 130 G HN 0.884 nan 8.290 nan 0.000 0.644 131 N N -2.351 116.349 118.700 0.001 0.000 2.710 131 N HA 0.202 4.941 4.740 -0.001 0.000 0.257 131 N C 0.497 176.005 175.510 -0.005 0.000 1.327 131 N CA -0.957 52.092 53.050 -0.002 0.000 0.861 131 N CB 1.399 39.884 38.487 -0.003 0.000 1.532 131 N HN -0.061 nan 8.380 nan 0.000 0.499 132 E N -0.046 120.150 120.200 -0.007 0.000 2.110 132 E HA -0.274 4.075 4.350 -0.001 0.000 0.193 132 E C 0.998 177.587 176.600 -0.019 0.000 0.988 132 E CA 1.240 57.634 56.400 -0.010 0.000 0.804 132 E CB 0.092 29.786 29.700 -0.010 0.000 0.745 132 E HN 0.671 nan 8.360 nan 0.000 0.458 133 E N 0.465 120.650 120.200 -0.024 0.000 2.147 133 E HA -0.218 4.131 4.350 -0.001 0.000 0.199 133 E C 1.915 178.479 176.600 -0.060 0.000 1.005 133 E CA 1.430 57.804 56.400 -0.044 0.000 0.810 133 E CB -0.477 29.202 29.700 -0.036 0.000 0.736 133 E HN 0.162 nan 8.360 nan 0.000 0.460 134 S N -1.042 114.640 115.700 -0.030 0.000 2.374 134 S HA -0.201 4.268 4.470 -0.001 0.000 0.227 134 S C 1.947 176.557 174.600 0.016 0.000 1.037 134 S CA 2.153 60.348 58.200 -0.009 0.000 1.024 134 S CB -0.760 62.450 63.200 0.017 0.000 0.861 134 S HN 0.614 nan 8.310 nan 0.000 0.456 135 T N -2.034 112.526 114.554 0.010 0.000 3.160 135 T HA 0.223 4.572 4.350 -0.001 0.000 0.257 135 T C 1.285 176.002 174.700 0.029 0.000 1.147 135 T CA 0.524 62.640 62.100 0.026 0.000 1.064 135 T CB -0.066 68.805 68.868 0.006 0.000 0.949 135 T HN 0.448 nan 8.240 nan 0.000 0.526 136 K N 0.505 120.881 120.400 -0.041 0.000 2.362 136 K HA 0.150 4.469 4.320 -0.001 0.000 0.203 136 K C 2.170 178.576 176.600 -0.323 0.000 1.198 136 K CA 0.958 57.197 56.287 -0.081 0.000 0.908 136 K CB 0.612 33.051 32.500 -0.103 0.000 1.236 136 K HN 0.417 nan 8.250 nan 0.000 0.487 137 T N -3.812 110.465 114.554 -0.463 0.000 2.986 137 T HA 0.233 4.582 4.350 -0.001 0.000 0.264 137 T C 1.331 175.621 174.700 -0.683 0.000 0.964 137 T CA 0.478 62.179 62.100 -0.665 0.000 0.895 137 T CB 1.089 69.756 68.868 -0.334 0.000 1.163 137 T HN 0.285 nan 8.240 nan 0.000 0.517 138 G N 2.579 111.033 108.800 -0.576 0.000 2.184 138 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.264 138 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.264 138 G C 0.449 175.313 174.900 -0.061 0.000 0.975 138 G CA 0.194 45.173 45.100 -0.201 0.000 0.642 138 G HN 0.687 nan 8.290 nan 0.000 0.536 139 N N -2.002 116.642 118.700 -0.094 0.000 2.747 139 N HA -0.253 4.486 4.740 -0.001 0.000 0.249 139 N C 1.366 176.871 175.510 -0.007 0.000 1.107 139 N CA 1.472 54.501 53.050 -0.034 0.000 0.707 139 N CB -1.375 37.106 38.487 -0.009 0.000 1.054 139 N HN 1.576 nan 8.380 nan 0.000 0.555 140 A N -0.095 122.704 122.820 -0.035 0.000 2.206 140 A HA 0.441 4.761 4.320 -0.001 0.000 0.211 140 A C 1.526 179.164 177.584 0.090 0.000 1.158 140 A CA 1.711 53.741 52.037 -0.011 0.000 0.761 140 A CB -0.125 18.810 19.000 -0.108 0.000 0.801 140 A HN 1.234 nan 8.150 nan 0.000 0.473 141 G N -0.560 108.306 108.800 0.110 0.000 2.632 141 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.224 141 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.224 141 G C 0.275 175.360 174.900 0.309 0.000 1.341 141 G CA 0.107 45.309 45.100 0.171 0.000 0.880 141 G HN 1.693 nan 8.290 nan 0.000 0.566 142 S N -0.321 115.512 115.700 0.220 0.000 2.589 142 S HA 0.510 4.979 4.470 -0.001 0.000 0.265 142 S C 0.541 175.236 174.600 0.158 0.000 1.342 142 S CA 0.395 58.700 58.200 0.175 0.000 1.005 142 S CB 0.783 64.041 63.200 0.096 0.000 0.909 142 S HN 0.812 nan 8.310 nan 0.000 0.555 143 R N 1.488 121.991 120.500 0.005 0.000 2.216 143 R HA 0.325 4.664 4.340 -0.001 0.000 0.332 143 R C 0.486 176.716 176.300 -0.116 0.000 1.056 143 R CA -0.311 55.660 56.100 -0.216 0.000 0.901 143 R CB 0.334 30.500 30.300 -0.224 0.000 1.039 143 R HN 0.653 nan 8.270 nan 0.000 0.456 144 L N 1.489 122.645 121.223 -0.112 0.000 2.249 144 L HA 0.243 4.582 4.340 -0.001 0.000 0.207 144 L C 0.768 177.597 176.870 -0.068 0.000 1.090 144 L CA 0.472 55.276 54.840 -0.060 0.000 0.802 144 L CB 0.167 42.200 42.059 -0.044 0.000 0.947 144 L HN 0.685 nan 8.230 nan 0.000 0.453 145 A N -1.126 121.643 122.820 -0.085 0.000 2.601 145 A HA 0.633 4.952 4.320 -0.001 0.000 0.291 145 A C -1.367 176.174 177.584 -0.072 0.000 1.075 145 A CA -0.395 51.603 52.037 -0.065 0.000 0.671 145 A CB 1.220 20.193 19.000 -0.045 0.000 1.277 145 A HN 0.215 nan 8.150 nan 0.000 0.417 146 c N -1.425 117.142 118.600 -0.054 0.000 3.275 146 c HA 1.025 5.594 4.570 -0.001 0.000 0.340 146 c C -0.022 174.051 174.090 -0.030 0.000 1.366 146 c CA -0.050 56.247 56.329 -0.053 0.000 1.227 146 c CB 1.147 43.599 42.510 -0.096 0.000 1.512 146 c HN 2.605 nan 8.230 nan 0.000 0.461 147 G N -0.077 108.710 108.800 -0.021 0.000 2.673 147 G HA2 0.632 4.591 3.960 -0.001 0.000 0.292 147 G HA3 0.632 4.591 3.960 -0.001 0.000 0.292 147 G C -1.591 173.298 174.900 -0.018 0.000 1.450 147 G CA -0.469 44.623 45.100 -0.014 0.000 0.837 147 G HN 1.358 nan 8.290 nan 0.000 0.505 148 V N 1.343 121.243 119.914 -0.023 0.000 2.583 148 V HA 0.292 4.411 4.120 -0.001 0.000 0.287 148 V C 0.566 176.633 176.094 -0.046 0.000 1.051 148 V CA -0.281 61.996 62.300 -0.038 0.000 1.010 148 V CB 1.247 33.050 31.823 -0.034 0.000 0.988 148 V HN 0.526 nan 8.190 nan 0.000 0.478 149 I N 4.338 124.853 120.570 -0.091 0.000 2.337 149 I HA 0.479 4.648 4.170 -0.001 0.000 0.291 149 I C 0.900 176.947 176.117 -0.116 0.000 1.046 149 I CA 0.420 61.643 61.300 -0.129 0.000 1.324 149 I CB 0.715 38.535 38.000 -0.301 0.000 1.409 149 I HN 0.744 nan 8.210 nan 0.000 0.494 150 G N 6.350 115.109 108.800 -0.068 0.000 2.568 150 G HA2 0.692 4.651 3.960 -0.001 0.000 0.313 150 G HA3 0.692 4.651 3.960 -0.001 0.000 0.313 150 G C -0.534 174.342 174.900 -0.039 0.000 1.227 150 G CA -0.861 44.207 45.100 -0.052 0.000 0.979 150 G HN 0.467 nan 8.290 nan 0.000 0.486 151 I N 1.124 121.676 120.570 -0.030 0.000 2.556 151 I HA 0.372 4.541 4.170 -0.001 0.000 0.284 151 I C 0.872 176.991 176.117 0.004 0.000 1.114 151 I CA 0.085 61.377 61.300 -0.012 0.000 1.418 151 I CB 1.093 39.087 38.000 -0.011 0.000 1.394 151 I HN 0.500 nan 8.210 nan 0.000 0.552 152 A N 6.040 128.872 122.820 0.020 0.000 2.350 152 A HA 0.535 4.854 4.320 -0.001 0.000 0.318 152 A C -0.401 177.205 177.584 0.036 0.000 1.132 152 A CA -0.591 51.462 52.037 0.027 0.000 0.811 152 A CB 1.376 20.396 19.000 0.034 0.000 1.313 152 A HN 0.710 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.822 119.800 0.037 0.000 2.315 153 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 153 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 153 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481