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 1sos_1_I DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH 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 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.049 52.037 0.019 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 T N -2.556 112.031 114.554 0.055 0.000 3.010 2 T HA 0.383 4.733 4.350 -0.000 0.000 0.252 2 T C 0.435 175.202 174.700 0.111 0.000 0.963 2 T CA 0.521 62.667 62.100 0.077 0.000 0.952 2 T CB 0.010 68.919 68.868 0.068 0.000 1.182 2 T HN 0.547 nan 8.240 nan 0.000 0.495 3 K N 1.155 121.618 120.400 0.104 0.000 2.259 3 K HA 0.835 5.155 4.320 -0.000 0.000 0.252 3 K C -0.996 175.664 176.600 0.099 0.000 0.936 3 K CA -0.708 55.661 56.287 0.137 0.000 0.810 3 K CB 2.289 34.868 32.500 0.132 0.000 1.143 3 K HN 0.384 nan 8.250 nan 0.000 0.427 4 A N 1.511 124.408 122.820 0.130 0.000 2.524 4 A HA 0.871 5.191 4.320 -0.000 0.000 0.286 4 A C -1.563 176.111 177.584 0.150 0.000 1.203 4 A CA -0.710 51.372 52.037 0.076 0.000 0.736 4 A CB 1.975 20.946 19.000 -0.048 0.000 1.322 4 A HN 0.435 nan 8.150 nan 0.000 0.424 5 V N -1.624 118.361 119.914 0.118 0.000 3.225 5 V HA 0.776 4.896 4.120 -0.000 0.000 0.293 5 V C -1.482 174.669 176.094 0.095 0.000 1.405 5 V CA 0.281 62.647 62.300 0.111 0.000 1.038 5 V CB 2.104 33.928 31.823 0.002 0.000 1.123 5 V HN 2.337 nan 8.190 nan 0.000 0.447 6 A N 3.908 126.784 122.820 0.094 0.000 2.429 6 A HA 0.756 5.076 4.320 -0.000 0.000 0.289 6 A C -1.398 176.198 177.584 0.020 0.000 1.043 6 A CA -0.382 51.691 52.037 0.061 0.000 0.722 6 A CB 1.774 20.846 19.000 0.120 0.000 1.243 6 A HN 1.139 nan 8.150 nan 0.000 0.415 7 V N 3.830 123.743 119.914 -0.002 0.000 2.368 7 V HA 0.239 4.359 4.120 -0.000 0.000 0.266 7 V C -0.408 175.679 176.094 -0.012 0.000 1.045 7 V CA -0.240 62.053 62.300 -0.012 0.000 0.899 7 V CB 0.694 32.507 31.823 -0.016 0.000 1.006 7 V HN 0.707 nan 8.190 nan 0.000 0.470 8 L N 7.511 128.729 121.223 -0.008 0.000 2.281 8 L HA 0.477 4.817 4.340 -0.000 0.000 0.285 8 L C 0.365 177.224 176.870 -0.020 0.000 1.074 8 L CA 0.537 55.370 54.840 -0.012 0.000 0.817 8 L CB 0.529 42.591 42.059 0.005 0.000 1.168 8 L HN 0.477 nan 8.230 nan 0.000 0.434 9 K N 1.880 122.265 120.400 -0.025 0.000 2.443 9 K HA 0.882 5.202 4.320 -0.000 0.000 0.251 9 K C -0.066 176.516 176.600 -0.031 0.000 0.972 9 K CA -0.620 55.652 56.287 -0.026 0.000 0.833 9 K CB 2.464 34.950 32.500 -0.023 0.000 1.317 9 K HN 0.663 nan 8.250 nan 0.000 0.441 10 G N -0.237 108.545 108.800 -0.030 0.000 2.976 10 G HA2 0.107 4.067 3.960 -0.000 0.000 0.276 10 G HA3 0.107 4.067 3.960 -0.000 0.000 0.276 10 G C -0.408 174.478 174.900 -0.025 0.000 1.207 10 G CA -0.208 44.872 45.100 -0.033 0.000 0.803 10 G HN 0.460 nan 8.290 nan 0.000 0.572 11 D N -0.479 119.908 120.400 -0.022 0.000 2.355 11 D HA 0.218 4.858 4.640 -0.000 0.000 0.218 11 D C 1.171 177.464 176.300 -0.012 0.000 1.004 11 D CA 1.040 55.031 54.000 -0.015 0.000 0.880 11 D CB 0.535 41.328 40.800 -0.012 0.000 0.911 11 D HN 0.439 nan 8.370 nan 0.000 0.528 12 G N 0.388 109.180 108.800 -0.014 0.000 3.214 12 G HA2 0.222 4.182 3.960 -0.000 0.000 0.188 12 G HA3 0.222 4.182 3.960 -0.000 0.000 0.188 12 G C -1.788 173.103 174.900 -0.015 0.000 1.126 12 G CA -0.347 44.747 45.100 -0.011 0.000 0.796 12 G HN -0.108 nan 8.290 nan 0.000 0.631 13 P HA 0.056 nan 4.420 nan 0.000 0.229 13 P C 0.830 178.113 177.300 -0.027 0.000 1.160 13 P CA 0.622 63.711 63.100 -0.019 0.000 0.777 13 P CB 0.094 31.784 31.700 -0.016 0.000 0.814 14 V N 0.524 120.417 119.914 -0.035 0.000 2.498 14 V HA 0.359 4.479 4.120 -0.000 0.000 0.279 14 V C -0.965 175.107 176.094 -0.037 0.000 1.048 14 V CA -0.164 62.109 62.300 -0.045 0.000 0.967 14 V CB 0.530 32.312 31.823 -0.069 0.000 0.988 14 V HN 0.068 nan 8.190 nan 0.000 0.473 15 Q N 4.514 124.293 119.800 -0.035 0.000 2.462 15 Q HA 0.921 5.261 4.340 -0.000 0.000 0.285 15 Q C -0.341 175.643 176.000 -0.027 0.000 1.035 15 Q CA -0.135 55.651 55.803 -0.028 0.000 0.799 15 Q CB 2.213 30.936 28.738 -0.024 0.000 1.452 15 Q HN 1.215 nan 8.270 nan 0.000 0.404 16 G N 0.104 108.891 108.800 -0.022 0.000 2.576 16 G HA2 0.682 4.642 3.960 -0.000 0.000 0.290 16 G HA3 0.682 4.642 3.960 -0.000 0.000 0.290 16 G C -1.753 173.131 174.900 -0.026 0.000 1.442 16 G CA -0.715 44.371 45.100 -0.024 0.000 0.792 16 G HN 0.457 nan 8.290 nan 0.000 0.491 17 I N 1.078 121.621 120.570 -0.045 0.000 2.418 17 I HA 0.405 4.575 4.170 -0.000 0.000 0.287 17 I C -0.695 175.356 176.117 -0.109 0.000 1.008 17 I CA -0.814 60.447 61.300 -0.066 0.000 1.104 17 I CB 1.846 39.798 38.000 -0.079 0.000 1.264 17 I HN 0.134 nan 8.210 nan 0.000 0.438 18 I N 5.419 125.926 120.570 -0.105 0.000 2.404 18 I HA 0.359 4.529 4.170 -0.000 0.000 0.293 18 I C -0.343 175.567 176.117 -0.345 0.000 0.992 18 I CA -0.680 60.496 61.300 -0.207 0.000 1.149 18 I CB 1.463 39.422 38.000 -0.069 0.000 1.315 18 I HN 0.557 nan 8.210 nan 0.000 0.446 19 N N 5.267 123.556 118.700 -0.683 0.000 2.417 19 N HA 0.628 5.368 4.740 -0.000 0.000 0.300 19 N C -1.285 173.784 175.510 -0.735 0.000 1.102 19 N CA -0.305 52.274 53.050 -0.785 0.000 0.886 19 N CB 1.598 39.146 38.487 -1.565 0.000 1.203 19 N HN 0.245 nan 8.380 nan 0.000 0.496 20 F N 0.301 120.128 119.950 -0.205 0.000 2.507 20 F HA 0.425 4.952 4.527 -0.000 0.000 0.325 20 F C 0.128 176.044 175.800 0.194 0.000 1.116 20 F CA -0.651 57.378 58.000 0.048 0.000 0.930 20 F CB 1.879 40.894 39.000 0.025 0.000 1.146 20 F HN 0.342 nan 8.300 nan 0.000 0.447 21 E N 2.685 123.160 120.200 0.458 0.000 2.290 21 E HA 0.345 4.695 4.350 -0.000 0.000 0.274 21 E C -1.718 175.024 176.600 0.237 0.000 0.889 21 E CA -0.762 55.851 56.400 0.354 0.000 0.760 21 E CB 1.977 31.927 29.700 0.417 0.000 1.206 21 E HN 0.691 nan 8.360 nan 0.000 0.419 22 Q N 4.311 124.214 119.800 0.171 0.000 2.290 22 Q HA 0.320 4.660 4.340 -0.000 0.000 0.269 22 Q C -0.385 175.669 176.000 0.091 0.000 1.016 22 Q CA -0.526 55.353 55.803 0.126 0.000 0.754 22 Q CB 1.283 30.091 28.738 0.117 0.000 1.247 22 Q HN 0.474 nan 8.270 nan 0.000 0.451 23 K N 2.316 122.759 120.400 0.071 0.000 2.356 23 K HA 0.160 4.480 4.320 -0.000 0.000 0.195 23 K C -0.457 176.169 176.600 0.042 0.000 1.037 23 K CA 0.646 56.964 56.287 0.051 0.000 1.014 23 K CB 0.701 33.222 32.500 0.035 0.000 0.815 23 K HN 0.611 nan 8.250 nan 0.000 0.507 24 E N -0.552 119.674 120.200 0.044 0.000 2.356 24 E HA 0.078 4.428 4.350 -0.000 0.000 0.275 24 E C 0.200 176.824 176.600 0.040 0.000 0.904 24 E CA -0.288 56.134 56.400 0.036 0.000 0.757 24 E CB 1.978 31.695 29.700 0.029 0.000 1.232 24 E HN -0.055 nan 8.360 nan 0.000 0.442 25 S N 1.691 117.411 115.700 0.033 0.000 2.353 25 S HA -0.211 4.259 4.470 -0.000 0.000 0.222 25 S C 1.237 175.860 174.600 0.038 0.000 1.035 25 S CA 1.513 59.733 58.200 0.034 0.000 1.025 25 S CB -0.373 62.841 63.200 0.023 0.000 0.902 25 S HN 0.708 nan 8.310 nan 0.000 0.440 26 N N 2.679 121.397 118.700 0.031 0.000 2.375 26 N HA 0.219 4.958 4.740 -0.000 0.000 0.220 26 N C 0.322 175.855 175.510 0.038 0.000 1.170 26 N CA 0.323 53.392 53.050 0.032 0.000 0.833 26 N CB -0.231 38.267 38.487 0.020 0.000 1.069 26 N HN 0.504 nan 8.380 nan 0.000 0.479 27 G N 0.435 109.262 108.800 0.045 0.000 2.521 27 G HA2 0.547 4.507 3.960 -0.000 0.000 0.323 27 G HA3 0.547 4.507 3.960 -0.000 0.000 0.323 27 G C -2.909 172.028 174.900 0.062 0.000 1.211 27 G CA -1.484 43.644 45.100 0.048 0.000 0.979 27 G HN 0.078 nan 8.290 nan 0.000 0.490 28 P HA 0.269 nan 4.420 nan 0.000 0.271 28 P C -0.337 177.020 177.300 0.095 0.000 1.218 28 P CA -0.286 62.859 63.100 0.075 0.000 0.780 28 P CB 1.383 33.118 31.700 0.059 0.000 0.901 29 V N 1.647 121.637 119.914 0.127 0.000 2.448 29 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 29 V C -0.515 175.690 176.094 0.185 0.000 1.025 29 V CA -0.979 61.428 62.300 0.177 0.000 0.859 29 V CB 1.357 33.319 31.823 0.232 0.000 0.988 29 V HN 0.233 nan 8.190 nan 0.000 0.431 30 K N 4.315 124.827 120.400 0.187 0.000 2.276 30 K HA 0.588 4.908 4.320 -0.000 0.000 0.283 30 K C -0.602 176.164 176.600 0.277 0.000 1.044 30 K CA 0.146 56.544 56.287 0.184 0.000 0.944 30 K CB 1.566 34.136 32.500 0.117 0.000 1.012 30 K HN 0.824 nan 8.250 nan 0.000 0.472 31 V N 5.268 125.297 119.914 0.192 0.000 2.483 31 V HA 0.811 4.931 4.120 -0.000 0.000 0.297 31 V C -2.008 174.169 176.094 0.138 0.000 1.027 31 V CA -0.485 61.808 62.300 -0.012 0.000 0.855 31 V CB 0.370 32.034 31.823 -0.265 0.000 0.995 31 V HN 0.852 nan 8.190 nan 0.000 0.424 32 W N 5.002 126.202 121.300 -0.166 0.000 3.033 32 W HA 1.012 5.672 4.660 -0.000 0.000 0.336 32 W C -0.347 176.111 176.519 -0.101 0.000 1.173 32 W CA -0.284 56.998 57.345 -0.106 0.000 1.185 32 W CB 1.437 30.856 29.460 -0.068 0.000 1.425 32 W HN 1.091 nan 8.180 nan 0.000 0.536 33 G N 0.355 109.095 108.800 -0.100 0.000 2.317 33 G HA2 0.430 4.390 3.960 -0.000 0.000 0.293 33 G HA3 0.430 4.390 3.960 -0.000 0.000 0.293 33 G C -1.887 172.966 174.900 -0.079 0.000 1.287 33 G CA -0.578 44.403 45.100 -0.199 0.000 0.850 33 G HN 0.806 nan 8.290 nan 0.000 0.515 34 S N -0.799 114.857 115.700 -0.073 0.000 2.557 34 S HA 0.777 5.247 4.470 -0.000 0.000 0.291 34 S C -0.795 173.776 174.600 -0.049 0.000 1.116 34 S CA -0.638 57.532 58.200 -0.049 0.000 0.992 34 S CB 0.726 63.909 63.200 -0.029 0.000 1.028 34 S HN 0.606 nan 8.310 nan 0.000 0.484 35 I N 4.192 124.728 120.570 -0.056 0.000 2.545 35 I HA 0.535 4.705 4.170 -0.000 0.000 0.292 35 I C -0.678 175.402 176.117 -0.062 0.000 1.040 35 I CA -0.901 60.367 61.300 -0.053 0.000 1.068 35 I CB 2.200 40.166 38.000 -0.058 0.000 1.251 35 I HN 0.563 nan 8.210 nan 0.000 0.424 36 K N 2.407 122.774 120.400 -0.055 0.000 2.433 36 K HA 0.891 5.211 4.320 -0.000 0.000 0.252 36 K C 0.401 176.966 176.600 -0.057 0.000 1.015 36 K CA -0.582 55.673 56.287 -0.052 0.000 0.860 36 K CB 1.685 34.164 32.500 -0.034 0.000 1.359 36 K HN 0.707 nan 8.250 nan 0.000 0.452 37 G N -0.614 108.157 108.800 -0.049 0.000 2.175 37 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.244 37 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.244 37 G C -0.309 174.552 174.900 -0.065 0.000 0.982 37 G CA -0.010 45.063 45.100 -0.045 0.000 0.641 37 G HN 0.245 nan 8.290 nan 0.000 0.527 38 L N 1.798 122.959 121.223 -0.103 0.000 2.456 38 L HA 0.536 4.876 4.340 -0.000 0.000 0.257 38 L C 1.539 178.389 176.870 -0.033 0.000 1.162 38 L CA 0.617 55.352 54.840 -0.175 0.000 0.808 38 L CB 0.274 42.108 42.059 -0.374 0.000 1.136 38 L HN 0.438 nan 8.230 nan 0.000 0.466 39 T N -1.663 112.933 114.554 0.070 0.000 2.910 39 T HA 0.221 4.571 4.350 -0.000 0.000 0.293 39 T C 0.214 175.036 174.700 0.203 0.000 1.015 39 T CA -0.814 61.366 62.100 0.134 0.000 1.094 39 T CB 1.026 69.986 68.868 0.153 0.000 0.968 39 T HN 0.533 nan 8.240 nan 0.000 0.521 40 E N 0.829 121.093 120.200 0.107 0.000 2.565 40 E HA 0.319 4.669 4.350 -0.000 0.000 0.268 40 E C 0.902 177.547 176.600 0.075 0.000 1.000 40 E CA 1.216 57.665 56.400 0.082 0.000 0.964 40 E CB -0.400 29.324 29.700 0.040 0.000 0.955 40 E HN 1.183 nan 8.360 nan 0.000 0.459 41 G N 1.729 110.559 108.800 0.050 0.000 2.631 41 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.504 41 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.504 41 G C -1.134 173.744 174.900 -0.038 0.000 1.306 41 G CA -0.591 44.503 45.100 -0.010 0.000 0.897 41 G HN 0.477 nan 8.290 nan 0.000 0.520 42 L N 1.876 123.029 121.223 -0.118 0.000 2.490 42 L HA 0.396 4.736 4.340 -0.000 0.000 0.274 42 L C 0.758 177.399 176.870 -0.381 0.000 1.201 42 L CA 0.386 55.145 54.840 -0.134 0.000 0.869 42 L CB 0.119 42.128 42.059 -0.084 0.000 1.123 42 L HN 0.618 nan 8.230 nan 0.000 0.484 43 H N 1.905 120.987 119.070 0.020 0.000 2.782 43 H HA 0.311 4.867 4.556 -0.000 0.000 0.347 43 H C 0.172 175.546 175.328 0.076 0.000 1.038 43 H CA -0.674 55.409 56.048 0.058 0.000 1.255 43 H CB 1.748 31.541 29.762 0.051 0.000 1.623 43 H HN 0.727 nan 8.280 nan 0.000 0.525 44 G N 2.032 110.935 108.800 0.171 0.000 2.353 44 G HA2 0.148 4.108 3.960 -0.000 0.000 0.239 44 G HA3 0.148 4.108 3.960 -0.000 0.000 0.239 44 G C -0.862 174.057 174.900 0.031 0.000 1.295 44 G CA 0.050 45.181 45.100 0.051 0.000 0.884 44 G HN 0.381 nan 8.290 nan 0.000 0.537 45 F N 3.012 122.756 119.950 -0.343 0.000 2.434 45 F HA 0.516 5.043 4.527 -0.000 0.000 0.355 45 F C -0.112 175.560 175.800 -0.213 0.000 1.115 45 F CA -0.962 56.927 58.000 -0.186 0.000 1.010 45 F CB 1.073 40.051 39.000 -0.035 0.000 1.234 45 F HN 0.616 nan 8.300 nan 0.000 0.439 46 H N 2.612 121.748 119.070 0.111 0.000 2.928 46 H HA 0.674 5.230 4.556 -0.000 0.000 0.371 46 H C -1.244 174.113 175.328 0.048 0.000 1.186 46 H CA -1.437 54.615 56.048 0.007 0.000 1.134 46 H CB 1.972 31.636 29.762 -0.163 0.000 1.824 46 H HN 0.215 nan 8.280 nan 0.000 0.554 47 V N 2.520 122.520 119.914 0.142 0.000 2.407 47 V HA 0.162 4.282 4.120 -0.000 0.000 0.278 47 V C -0.005 176.189 176.094 0.167 0.000 1.037 47 V CA -0.417 61.962 62.300 0.131 0.000 0.900 47 V CB 0.596 32.466 31.823 0.079 0.000 0.983 47 V HN 0.728 nan 8.190 nan 0.000 0.459 48 H N 2.442 121.544 119.070 0.054 0.000 2.616 48 H HA 0.303 4.859 4.556 -0.000 0.000 0.353 48 H C 0.669 175.924 175.328 -0.121 0.000 1.170 48 H CA -0.586 55.495 56.048 0.054 0.000 1.212 48 H CB 2.535 32.347 29.762 0.082 0.000 1.653 48 H HN 0.712 nan 8.280 nan 0.000 0.537 49 E N 1.582 121.685 120.200 -0.162 0.000 2.110 49 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 49 E C -0.502 175.635 176.600 -0.771 0.000 0.988 49 E CA 1.045 57.126 56.400 -0.533 0.000 0.804 49 E CB 0.313 29.533 29.700 -0.799 0.000 0.745 49 E HN 0.221 nan 8.360 nan 0.000 0.458 50 F N -1.055 118.902 119.950 0.010 0.000 2.508 50 F HA 0.411 4.938 4.527 -0.000 0.000 0.325 50 F C 0.941 176.717 175.800 -0.040 0.000 1.090 50 F CA -0.921 57.063 58.000 -0.026 0.000 0.945 50 F CB 1.747 40.744 39.000 -0.005 0.000 1.156 50 F HN -0.208 nan 8.300 nan 0.000 0.463 51 G N 0.907 109.770 108.800 0.105 0.000 3.530 51 G HA2 0.040 4.000 3.960 -0.000 0.000 0.269 51 G HA3 0.040 4.000 3.960 -0.000 0.000 0.269 51 G C -0.615 174.320 174.900 0.058 0.000 1.314 51 G CA -0.122 44.999 45.100 0.035 0.000 1.441 51 G HN 0.487 nan 8.290 nan 0.000 0.595 52 D N 0.136 120.600 120.400 0.107 0.000 2.373 52 D HA 0.155 4.795 4.640 -0.000 0.000 0.227 52 D C 0.404 176.727 176.300 0.037 0.000 1.091 52 D CA -0.376 53.659 54.000 0.058 0.000 0.840 52 D CB 0.460 41.286 40.800 0.043 0.000 1.060 52 D HN 0.208 nan 8.370 nan 0.000 0.502 53 N N 1.859 120.565 118.700 0.009 0.000 2.282 53 N HA -0.019 4.721 4.740 -0.000 0.000 0.240 53 N C 1.279 176.784 175.510 -0.008 0.000 1.182 53 N CA -0.002 53.046 53.050 -0.002 0.000 0.874 53 N CB 0.734 39.215 38.487 -0.011 0.000 1.126 53 N HN 0.439 nan 8.380 nan 0.000 0.516 54 T N -1.133 113.416 114.554 -0.010 0.000 2.653 54 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 54 T C 1.373 176.066 174.700 -0.013 0.000 1.035 54 T CA 1.266 63.357 62.100 -0.015 0.000 1.154 54 T CB -0.181 68.675 68.868 -0.021 0.000 0.862 54 T HN 0.135 nan 8.240 nan 0.000 0.441 55 A N 1.261 124.075 122.820 -0.010 0.000 3.213 55 A HA 0.712 5.032 4.320 -0.000 0.000 0.308 55 A C 1.287 178.866 177.584 -0.009 0.000 1.177 55 A CA 0.110 52.142 52.037 -0.008 0.000 1.010 55 A CB -0.984 18.012 19.000 -0.006 0.000 1.092 55 A HN 1.209 nan 8.150 nan 0.000 0.583 56 G N -0.517 108.275 108.800 -0.013 0.000 2.566 56 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.280 56 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.280 56 G C 1.067 175.951 174.900 -0.026 0.000 1.225 56 G CA 0.219 45.307 45.100 -0.020 0.000 0.966 56 G HN 0.872 nan 8.290 nan 0.000 0.560 57 c N 0.632 119.207 118.600 -0.041 0.000 2.500 57 c HA 0.211 4.781 4.570 -0.000 0.000 0.273 57 c C 3.080 177.145 174.090 -0.042 0.000 1.428 57 c CA 1.577 57.866 56.329 -0.067 0.000 1.766 57 c CB -1.488 40.954 42.510 -0.114 0.000 1.817 57 c HN 0.818 nan 8.230 nan 0.000 0.543 58 T N 1.828 116.374 114.554 -0.013 0.000 2.720 58 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 58 T C 1.893 176.617 174.700 0.041 0.000 1.037 58 T CA 2.129 64.237 62.100 0.014 0.000 1.144 58 T CB -0.353 68.522 68.868 0.011 0.000 0.864 58 T HN 0.748 nan 8.240 nan 0.000 0.444 59 S N 1.596 117.318 115.700 0.036 0.000 2.603 59 S HA 0.222 4.692 4.470 -0.000 0.000 0.229 59 S C 2.150 176.837 174.600 0.145 0.000 0.972 59 S CA 0.473 58.708 58.200 0.059 0.000 0.935 59 S CB -0.388 62.823 63.200 0.019 0.000 0.769 59 S HN 0.513 nan 8.310 nan 0.000 0.536 60 A N 1.512 124.413 122.820 0.135 0.000 2.172 60 A HA 0.473 4.793 4.320 -0.000 0.000 0.216 60 A C 1.608 179.375 177.584 0.305 0.000 1.154 60 A CA 0.715 52.865 52.037 0.189 0.000 0.701 60 A CB -1.266 17.761 19.000 0.045 0.000 0.789 60 A HN 1.300 nan 8.150 nan 0.000 0.465 61 G N -0.757 108.237 108.800 0.322 0.000 2.593 61 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.237 61 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.237 61 G C -2.451 172.580 174.900 0.219 0.000 1.312 61 G CA -0.148 45.148 45.100 0.326 0.000 0.896 61 G HN 0.542 nan 8.290 nan 0.000 0.574 62 P HA 0.325 nan 4.420 nan 0.000 0.284 62 P C 0.014 177.193 177.300 -0.203 0.000 1.292 62 P CA -0.496 62.558 63.100 -0.076 0.000 0.800 62 P CB 0.391 32.015 31.700 -0.127 0.000 1.188 63 H N -1.241 117.535 119.070 -0.490 0.000 2.998 63 H HA -0.017 4.539 4.556 -0.000 0.000 0.353 63 H C 0.015 175.136 175.328 -0.346 0.000 1.099 63 H CA -0.479 55.229 56.048 -0.566 0.000 1.393 63 H CB -0.026 29.420 29.762 -0.527 0.000 1.343 63 H HN 0.293 nan 8.280 nan 0.000 0.609 64 F N 3.036 122.848 119.950 -0.231 0.000 2.472 64 F HA 0.106 4.633 4.527 -0.000 0.000 0.364 64 F C -0.005 175.660 175.800 -0.225 0.000 1.090 64 F CA -0.977 56.886 58.000 -0.228 0.000 1.188 64 F CB 0.111 39.007 39.000 -0.173 0.000 1.105 64 F HN 0.504 nan 8.300 nan 0.000 0.536 65 N N 8.041 126.440 118.700 -0.502 0.000 2.700 65 N HA 0.281 5.021 4.740 -0.000 0.000 0.242 65 N C -2.174 173.093 175.510 -0.406 0.000 1.541 65 N CA -1.383 51.382 53.050 -0.474 0.000 0.764 65 N CB 0.604 38.868 38.487 -0.372 0.000 1.319 65 N HN 0.303 nan 8.380 nan 0.000 0.518 66 P HA -0.118 nan 4.420 nan 0.000 0.216 66 P C 0.966 178.172 177.300 -0.157 0.000 1.150 66 P CA 0.893 63.825 63.100 -0.281 0.000 0.837 66 P CB 0.540 32.063 31.700 -0.294 0.000 0.786 67 L N -0.918 120.194 121.223 -0.185 0.000 2.599 67 L HA 0.093 4.433 4.340 -0.000 0.000 0.230 67 L C 0.648 177.492 176.870 -0.045 0.000 1.141 67 L CA 0.078 54.875 54.840 -0.071 0.000 0.877 67 L CB -0.757 41.265 42.059 -0.062 0.000 1.009 67 L HN -0.118 nan 8.230 nan 0.000 0.447 68 S N 0.700 116.371 115.700 -0.049 0.000 3.608 68 S HA -0.162 4.308 4.470 -0.000 0.000 0.382 68 S C 0.467 175.071 174.600 0.008 0.000 0.945 68 S CA 0.590 58.783 58.200 -0.010 0.000 1.256 68 S CB -0.836 62.359 63.200 -0.008 0.000 0.913 68 S HN 0.462 nan 8.310 nan 0.000 0.518 69 R N 0.246 120.762 120.500 0.027 0.000 2.810 69 R HA 0.558 4.898 4.340 -0.000 0.000 0.245 69 R C 0.131 176.456 176.300 0.041 0.000 1.168 69 R CA -0.946 55.161 56.100 0.011 0.000 1.096 69 R CB 0.877 31.158 30.300 -0.032 0.000 1.259 69 R HN 0.158 nan 8.270 nan 0.000 0.518 70 K N 0.325 120.687 120.400 -0.064 0.000 2.095 70 K HA 0.158 4.478 4.320 -0.000 0.000 0.252 70 K C -0.513 175.835 176.600 -0.419 0.000 0.977 70 K CA -0.634 55.576 56.287 -0.128 0.000 0.900 70 K CB 1.067 33.526 32.500 -0.069 0.000 1.060 70 K HN 0.450 nan 8.250 nan 0.000 0.449 71 H N -0.403 118.286 119.070 -0.635 0.000 2.897 71 H HA 0.259 4.815 4.556 -0.000 0.000 0.347 71 H C 0.026 175.166 175.328 -0.314 0.000 1.068 71 H CA 1.224 56.843 56.048 -0.714 0.000 1.426 71 H CB 0.580 30.149 29.762 -0.321 0.000 1.410 71 H HN 0.676 nan 8.280 nan 0.000 0.597 72 G N 1.742 110.066 108.800 -0.794 0.000 2.682 72 G HA2 0.476 4.436 3.960 -0.000 0.000 0.303 72 G HA3 0.476 4.436 3.960 -0.000 0.000 0.303 72 G C -0.449 174.186 174.900 -0.441 0.000 1.341 72 G CA -0.529 44.313 45.100 -0.429 0.000 0.784 72 G HN 0.889 nan 8.290 nan 0.000 0.497 73 G N -0.562 108.124 108.800 -0.190 0.000 2.537 73 G HA2 0.545 4.505 3.960 -0.000 0.000 0.273 73 G HA3 0.545 4.505 3.960 -0.000 0.000 0.273 73 G C -0.685 174.163 174.900 -0.087 0.000 1.189 73 G CA -0.723 44.318 45.100 -0.098 0.000 0.881 73 G HN 0.375 nan 8.290 nan 0.000 0.535 74 P HA -0.116 nan 4.420 nan 0.000 0.220 74 P C 0.990 178.282 177.300 -0.013 0.000 1.144 74 P CA 1.215 64.308 63.100 -0.012 0.000 0.800 74 P CB 0.326 32.046 31.700 0.033 0.000 0.772 75 K N -0.912 119.480 120.400 -0.015 0.000 2.426 75 K HA 0.065 4.385 4.320 -0.000 0.000 0.193 75 K C 0.590 177.175 176.600 -0.024 0.000 1.028 75 K CA 0.010 56.290 56.287 -0.012 0.000 1.047 75 K CB 0.055 32.551 32.500 -0.006 0.000 0.821 75 K HN 0.230 nan 8.250 nan 0.000 0.513 76 D N 0.635 121.009 120.400 -0.044 0.000 2.383 76 D HA -0.018 4.622 4.640 -0.000 0.000 0.248 76 D C 0.860 177.129 176.300 -0.052 0.000 1.170 76 D CA 0.105 54.075 54.000 -0.051 0.000 0.977 76 D CB 1.368 42.124 40.800 -0.073 0.000 1.120 76 D HN -0.058 nan 8.370 nan 0.000 0.481 77 E N -0.113 120.059 120.200 -0.047 0.000 2.140 77 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 77 E C -0.015 176.552 176.600 -0.056 0.000 0.973 77 E CA 0.537 56.912 56.400 -0.041 0.000 0.829 77 E CB 0.282 29.965 29.700 -0.029 0.000 0.781 77 E HN 0.219 nan 8.360 nan 0.000 0.466 78 E N 0.860 121.018 120.200 -0.071 0.000 1.963 78 E HA 0.244 4.594 4.350 -0.000 0.000 0.274 78 E C -1.195 175.316 176.600 -0.149 0.000 1.061 78 E CA -0.339 56.006 56.400 -0.091 0.000 0.847 78 E CB 0.131 29.785 29.700 -0.077 0.000 1.083 78 E HN 0.146 nan 8.360 nan 0.000 0.402 79 R N 1.449 121.851 120.500 -0.164 0.000 2.716 79 R HA 0.501 4.841 4.340 -0.000 0.000 0.271 79 R C -1.016 175.180 176.300 -0.173 0.000 1.028 79 R CA -0.863 55.086 56.100 -0.252 0.000 0.883 79 R CB 0.385 30.558 30.300 -0.211 0.000 1.250 79 R HN 0.328 nan 8.270 nan 0.000 0.465 80 H N -0.474 118.499 119.070 -0.162 0.000 2.505 80 H HA 0.213 4.769 4.556 -0.000 0.000 0.355 80 H C 0.771 175.970 175.328 -0.215 0.000 1.179 80 H CA -0.770 55.171 56.048 -0.178 0.000 1.343 80 H CB 1.397 31.083 29.762 -0.126 0.000 1.501 80 H HN 0.266 nan 8.280 nan 0.000 0.569 81 V N 1.914 121.707 119.914 -0.201 0.000 2.392 81 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 81 V C 2.285 178.340 176.094 -0.065 0.000 1.059 81 V CA 2.325 64.480 62.300 -0.242 0.000 1.051 81 V CB -0.754 30.704 31.823 -0.607 0.000 0.658 81 V HN 1.083 nan 8.190 nan 0.000 0.455 82 G N -0.604 108.181 108.800 -0.025 0.000 2.848 82 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.208 82 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.208 82 G C 0.147 175.053 174.900 0.011 0.000 1.152 82 G CA -0.026 45.113 45.100 0.065 0.000 0.789 82 G HN 0.463 nan 8.290 nan 0.000 0.531 83 D N 0.707 121.102 120.400 -0.007 0.000 2.422 83 D HA 0.245 4.885 4.640 -0.000 0.000 0.227 83 D C 1.050 177.396 176.300 0.078 0.000 1.190 83 D CA -0.098 53.898 54.000 -0.005 0.000 0.905 83 D CB 1.293 41.982 40.800 -0.185 0.000 1.034 83 D HN 0.097 nan 8.370 nan 0.000 0.507 84 L N 1.298 122.635 121.223 0.190 0.000 2.700 84 L HA 0.228 4.568 4.340 -0.000 0.000 0.234 84 L C 1.614 178.629 176.870 0.242 0.000 1.156 84 L CA -0.181 54.793 54.840 0.223 0.000 0.946 84 L CB -0.208 42.031 42.059 0.300 0.000 1.216 84 L HN 0.559 nan 8.230 nan 0.000 0.493 85 G N 1.018 109.955 108.800 0.229 0.000 2.536 85 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.277 85 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.277 85 G C -0.076 174.927 174.900 0.172 0.000 1.155 85 G CA -0.208 44.999 45.100 0.179 0.000 0.960 85 G HN 0.310 nan 8.290 nan 0.000 0.544 86 N N 0.053 118.814 118.700 0.102 0.000 2.292 86 N HA 0.670 5.410 4.740 -0.000 0.000 0.303 86 N C -0.258 175.229 175.510 -0.039 0.000 1.140 86 N CA 0.322 53.404 53.050 0.054 0.000 0.788 86 N CB 2.256 40.763 38.487 0.034 0.000 1.361 86 N HN 1.352 nan 8.380 nan 0.000 0.489 87 V N -1.859 118.000 119.914 -0.091 0.000 2.914 87 V HA 0.719 4.839 4.120 -0.000 0.000 0.314 87 V C -0.214 175.853 176.094 -0.044 0.000 1.084 87 V CA -0.608 61.580 62.300 -0.187 0.000 0.963 87 V CB 1.719 33.262 31.823 -0.467 0.000 1.025 87 V HN 0.548 nan 8.190 nan 0.000 0.432 88 T N 3.256 117.785 114.554 -0.043 0.000 2.772 88 T HA 0.743 5.093 4.350 -0.000 0.000 0.288 88 T C 0.171 174.886 174.700 0.025 0.000 0.994 88 T CA 0.146 62.255 62.100 0.015 0.000 0.951 88 T CB 1.150 70.014 68.868 -0.008 0.000 0.933 88 T HN 1.344 nan 8.240 nan 0.000 0.447 89 A N 3.770 126.644 122.820 0.088 0.000 2.366 89 A HA 0.534 4.854 4.320 -0.000 0.000 0.272 89 A C 0.571 178.176 177.584 0.034 0.000 1.135 89 A CA -0.824 51.241 52.037 0.046 0.000 0.804 89 A CB 0.063 19.103 19.000 0.066 0.000 1.064 89 A HN 0.880 nan 8.150 nan 0.000 0.499 90 D N 1.832 122.239 120.400 0.012 0.000 2.325 90 D HA 0.036 4.676 4.640 -0.000 0.000 0.262 90 D C 1.125 177.433 176.300 0.014 0.000 1.263 90 D CA 0.071 54.077 54.000 0.010 0.000 1.020 90 D CB 0.246 41.047 40.800 0.002 0.000 1.117 90 D HN 0.541 nan 8.370 nan 0.000 0.545 91 K N -1.296 119.110 120.400 0.010 0.000 2.442 91 K HA -0.107 4.213 4.320 -0.000 0.000 0.198 91 K C -0.009 176.597 176.600 0.009 0.000 1.044 91 K CA 1.025 57.318 56.287 0.011 0.000 0.948 91 K CB -0.180 32.325 32.500 0.007 0.000 0.762 91 K HN 0.217 nan 8.250 nan 0.000 0.472 92 D N 0.433 120.836 120.400 0.005 0.000 2.369 92 D HA 0.088 4.728 4.640 -0.000 0.000 0.211 92 D C 0.715 177.013 176.300 -0.003 0.000 1.077 92 D CA 0.639 54.640 54.000 0.001 0.000 0.842 92 D CB 0.852 41.651 40.800 -0.002 0.000 0.947 92 D HN 0.435 nan 8.370 nan 0.000 0.509 93 G N 0.735 109.535 108.800 0.001 0.000 2.182 93 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 93 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 93 G C 0.049 174.931 174.900 -0.029 0.000 1.042 93 G CA 0.064 45.158 45.100 -0.010 0.000 0.775 93 G HN 0.255 nan 8.290 nan 0.000 0.501 94 V N 0.334 120.235 119.914 -0.022 0.000 2.409 94 V HA 0.765 4.885 4.120 -0.000 0.000 0.291 94 V C 0.533 176.606 176.094 -0.035 0.000 1.020 94 V CA -0.237 62.044 62.300 -0.031 0.000 0.848 94 V CB 1.698 33.508 31.823 -0.021 0.000 0.990 94 V HN 1.166 nan 8.190 nan 0.000 0.430 95 A N 3.576 126.362 122.820 -0.057 0.000 2.341 95 A HA 0.499 4.819 4.320 -0.000 0.000 0.326 95 A C -0.169 177.368 177.584 -0.078 0.000 1.402 95 A CA -0.555 51.439 52.037 -0.073 0.000 0.957 95 A CB -0.082 18.851 19.000 -0.112 0.000 1.151 95 A HN 0.749 nan 8.150 nan 0.000 0.533 96 D N 2.933 123.302 120.400 -0.052 0.000 2.435 96 D HA 0.211 4.851 4.640 -0.000 0.000 0.230 96 D C 0.242 176.515 176.300 -0.045 0.000 1.215 96 D CA 0.339 54.320 54.000 -0.033 0.000 0.947 96 D CB 0.970 41.766 40.800 -0.008 0.000 1.048 96 D HN 0.229 nan 8.370 nan 0.000 0.512 97 V N 1.638 121.506 119.914 -0.077 0.000 2.715 97 V HA 0.197 4.317 4.120 -0.000 0.000 0.299 97 V C 0.842 176.930 176.094 -0.009 0.000 1.054 97 V CA 0.088 62.318 62.300 -0.117 0.000 1.077 97 V CB 1.398 33.091 31.823 -0.216 0.000 0.972 97 V HN 0.494 nan 8.190 nan 0.000 0.484 98 S N 5.696 121.386 115.700 -0.017 0.000 2.423 98 S HA 0.592 5.062 4.470 -0.000 0.000 0.213 98 S C -1.071 173.545 174.600 0.026 0.000 1.131 98 S CA -0.536 57.689 58.200 0.041 0.000 1.155 98 S CB 0.028 63.243 63.200 0.025 0.000 1.202 98 S HN 0.529 nan 8.310 nan 0.000 0.441 99 I N 2.562 123.165 120.570 0.055 0.000 2.846 99 I HA 0.589 4.759 4.170 -0.000 0.000 0.307 99 I C -0.213 175.956 176.117 0.086 0.000 1.053 99 I CA -0.713 60.627 61.300 0.066 0.000 1.050 99 I CB 2.213 40.274 38.000 0.103 0.000 1.239 99 I HN 0.543 nan 8.210 nan 0.000 0.439 100 E N 3.108 123.356 120.200 0.079 0.000 2.256 100 E HA 0.389 4.739 4.350 -0.000 0.000 0.268 100 E C -1.970 174.685 176.600 0.091 0.000 0.877 100 E CA -0.543 55.907 56.400 0.084 0.000 0.757 100 E CB 2.300 32.032 29.700 0.054 0.000 1.183 100 E HN 0.563 nan 8.360 nan 0.000 0.418 101 D N 1.145 121.613 120.400 0.113 0.000 2.879 101 D HA 0.235 4.875 4.640 -0.000 0.000 0.236 101 D C -0.627 175.732 176.300 0.098 0.000 1.171 101 D CA -0.492 53.570 54.000 0.104 0.000 0.868 101 D CB 1.670 42.548 40.800 0.131 0.000 1.598 101 D HN 0.230 nan 8.370 nan 0.000 0.497 102 S N 1.263 117.008 115.700 0.075 0.000 2.574 102 S HA 0.231 4.700 4.470 -0.000 0.000 0.242 102 S C 0.665 175.305 174.600 0.067 0.000 0.982 102 S CA -0.408 57.833 58.200 0.068 0.000 0.977 102 S CB 0.514 63.744 63.200 0.050 0.000 0.814 102 S HN 0.303 nan 8.310 nan 0.000 0.464 103 V N 1.114 121.071 119.914 0.072 0.000 3.137 103 V HA 0.312 4.432 4.120 -0.000 0.000 0.236 103 V C 0.859 177.004 176.094 0.084 0.000 1.260 103 V CA -0.094 62.245 62.300 0.064 0.000 1.244 103 V CB -0.013 31.825 31.823 0.027 0.000 1.016 103 V HN 0.661 nan 8.190 nan 0.000 0.477 104 I N -0.718 119.911 120.570 0.099 0.000 2.938 104 I HA 0.505 4.675 4.170 -0.000 0.000 0.285 104 I C 0.150 176.349 176.117 0.137 0.000 1.182 104 I CA 0.686 62.064 61.300 0.129 0.000 1.388 104 I CB 0.708 38.801 38.000 0.154 0.000 1.390 104 I HN 0.105 nan 8.210 nan 0.000 0.600 105 S N 2.794 118.576 115.700 0.136 0.000 2.607 105 S HA 0.570 5.040 4.470 -0.000 0.000 0.273 105 S C -0.002 174.630 174.600 0.053 0.000 1.148 105 S CA -0.868 57.398 58.200 0.110 0.000 0.833 105 S CB 1.669 64.948 63.200 0.132 0.000 1.130 105 S HN 0.678 nan 8.310 nan 0.000 0.470 106 L N 1.679 122.925 121.223 0.038 0.000 2.700 106 L HA 0.398 4.738 4.340 -0.000 0.000 0.234 106 L C -0.042 176.835 176.870 0.011 0.000 1.156 106 L CA 0.069 54.906 54.840 -0.004 0.000 0.946 106 L CB 0.340 42.405 42.059 0.010 0.000 1.216 106 L HN 0.327 nan 8.230 nan 0.000 0.493 107 S N -0.742 114.979 115.700 0.035 0.000 2.569 107 S HA 0.799 5.269 4.470 -0.000 0.000 0.280 107 S C 0.147 174.771 174.600 0.039 0.000 1.111 107 S CA -0.073 58.145 58.200 0.029 0.000 0.887 107 S CB 2.410 65.627 63.200 0.027 0.000 1.095 107 S HN 0.428 nan 8.310 nan 0.000 0.476 108 G N 1.737 110.553 108.800 0.025 0.000 2.750 108 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.228 108 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.228 108 G C -0.521 174.411 174.900 0.053 0.000 1.367 108 G CA -0.063 45.048 45.100 0.019 0.000 0.871 108 G HN 0.706 nan 8.290 nan 0.000 0.560 109 D N 0.054 120.484 120.400 0.050 0.000 2.358 109 D HA 0.036 4.676 4.640 -0.000 0.000 0.241 109 D C 1.220 177.735 176.300 0.359 0.000 1.094 109 D CA 0.854 54.937 54.000 0.138 0.000 0.907 109 D CB -0.224 40.634 40.800 0.096 0.000 0.893 109 D HN 0.640 nan 8.370 nan 0.000 0.528 110 H N -0.674 118.484 119.070 0.147 0.000 2.486 110 H HA 0.210 4.766 4.556 -0.000 0.000 0.284 110 H C 0.141 175.647 175.328 0.296 0.000 1.103 110 H CA -0.400 55.791 56.048 0.237 0.000 1.089 110 H CB 0.731 30.554 29.762 0.102 0.000 1.603 110 H HN -0.116 nan 8.280 nan 0.000 0.557 111 S N 1.319 117.175 115.700 0.261 0.000 2.565 111 S HA 0.111 4.581 4.470 -0.000 0.000 0.276 111 S C 1.412 175.919 174.600 -0.155 0.000 1.326 111 S CA -0.584 57.648 58.200 0.053 0.000 1.045 111 S CB 0.419 63.616 63.200 -0.006 0.000 0.918 111 S HN 0.539 nan 8.310 nan 0.000 0.505 112 I N 2.005 122.456 120.570 -0.198 0.000 3.956 112 I HA 0.454 4.624 4.170 -0.000 0.000 0.333 112 I C -0.081 175.823 176.117 -0.354 0.000 1.302 112 I CA -0.161 60.914 61.300 -0.374 0.000 1.122 112 I CB 0.072 37.898 38.000 -0.290 0.000 1.013 112 I HN 0.374 nan 8.210 nan 0.000 0.405 113 I N 3.464 123.879 120.570 -0.259 0.000 2.471 113 I HA 0.268 4.438 4.170 -0.000 0.000 0.286 113 I C 1.328 177.333 176.117 -0.186 0.000 1.079 113 I CA 0.916 62.089 61.300 -0.212 0.000 1.398 113 I CB 0.833 38.748 38.000 -0.141 0.000 1.403 113 I HN 0.531 nan 8.210 nan 0.000 0.530 114 G N 5.196 113.898 108.800 -0.163 0.000 2.132 114 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.228 114 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.228 114 G C 0.203 175.018 174.900 -0.141 0.000 1.000 114 G CA -0.366 44.662 45.100 -0.120 0.000 0.693 114 G HN 0.612 nan 8.290 nan 0.000 0.515 115 R N -1.021 119.358 120.500 -0.202 0.000 2.960 115 R HA 0.730 5.070 4.340 -0.000 0.000 0.249 115 R C -0.641 175.572 176.300 -0.144 0.000 1.192 115 R CA -0.584 55.388 56.100 -0.212 0.000 1.035 115 R CB 1.020 31.084 30.300 -0.393 0.000 1.234 115 R HN 0.115 nan 8.270 nan 0.000 0.493 116 T N 1.660 116.160 114.554 -0.089 0.000 2.794 116 T HA 0.331 4.681 4.350 -0.000 0.000 0.280 116 T C -0.867 173.814 174.700 -0.032 0.000 0.987 116 T CA -0.562 61.507 62.100 -0.052 0.000 0.993 116 T CB 1.081 69.930 68.868 -0.031 0.000 0.939 116 T HN 0.150 nan 8.240 nan 0.000 0.449 117 L N 4.971 126.158 121.223 -0.060 0.000 2.289 117 L HA 0.679 5.019 4.340 -0.000 0.000 0.285 117 L C -0.936 175.862 176.870 -0.119 0.000 1.049 117 L CA -0.227 54.555 54.840 -0.096 0.000 0.804 117 L CB 0.942 42.937 42.059 -0.108 0.000 1.195 117 L HN 0.419 nan 8.230 nan 0.000 0.428 118 V N 5.669 125.506 119.914 -0.129 0.000 2.604 118 V HA 0.513 4.633 4.120 -0.000 0.000 0.305 118 V C -0.651 175.377 176.094 -0.110 0.000 1.043 118 V CA -0.756 61.423 62.300 -0.201 0.000 0.888 118 V CB 2.041 33.591 31.823 -0.455 0.000 0.995 118 V HN 0.545 nan 8.190 nan 0.000 0.429 119 V N 4.916 124.797 119.914 -0.056 0.000 2.459 119 V HA 0.555 4.675 4.120 -0.000 0.000 0.295 119 V C -0.372 175.708 176.094 -0.022 0.000 1.029 119 V CA -0.330 62.040 62.300 0.116 0.000 0.874 119 V CB 1.437 33.363 31.823 0.173 0.000 0.985 119 V HN 0.885 nan 8.190 nan 0.000 0.438 120 H N 3.930 123.086 119.070 0.143 0.000 2.482 120 H HA 0.256 4.811 4.556 -0.000 0.000 0.344 120 H C 0.723 176.207 175.328 0.259 0.000 1.151 120 H CA 0.219 56.369 56.048 0.170 0.000 1.300 120 H CB 2.011 31.881 29.762 0.180 0.000 1.494 120 H HN 0.863 nan 8.280 nan 0.000 0.542 121 E N 2.222 122.627 120.200 0.340 0.000 2.051 121 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 121 E C -0.247 176.472 176.600 0.199 0.000 0.991 121 E CA 1.115 57.684 56.400 0.282 0.000 0.799 121 E CB 0.362 30.168 29.700 0.177 0.000 0.748 121 E HN 0.456 nan 8.360 nan 0.000 0.449 122 K N -0.330 120.155 120.400 0.141 0.000 2.288 122 K HA 0.539 4.859 4.320 -0.000 0.000 0.234 122 K C -0.735 175.861 176.600 -0.006 0.000 1.037 122 K CA -0.494 55.806 56.287 0.021 0.000 0.914 122 K CB 1.430 33.951 32.500 0.035 0.000 1.197 122 K HN 0.080 nan 8.250 nan 0.000 0.471 123 A N 1.394 124.185 122.820 -0.049 0.000 2.409 123 A HA 0.042 4.362 4.320 -0.000 0.000 0.262 123 A C -0.430 177.175 177.584 0.035 0.000 1.113 123 A CA -0.184 51.838 52.037 -0.025 0.000 0.790 123 A CB 0.093 19.071 19.000 -0.037 0.000 1.046 123 A HN 0.670 nan 8.150 nan 0.000 0.496 124 D N 2.092 122.543 120.400 0.085 0.000 2.382 124 D HA 0.045 4.685 4.640 -0.000 0.000 0.259 124 D C 0.560 176.931 176.300 0.119 0.000 1.224 124 D CA 0.028 54.120 54.000 0.153 0.000 0.894 124 D CB 0.795 41.777 40.800 0.304 0.000 1.127 124 D HN 0.561 nan 8.370 nan 0.000 0.487 125 D N 3.786 124.239 120.400 0.089 0.000 2.371 125 D HA -0.099 4.541 4.640 -0.000 0.000 0.234 125 D C 1.237 177.593 176.300 0.093 0.000 1.049 125 D CA -0.043 53.998 54.000 0.068 0.000 0.907 125 D CB -0.499 40.324 40.800 0.038 0.000 0.891 125 D HN 0.578 nan 8.370 nan 0.000 0.531 126 L N -1.632 119.690 121.223 0.164 0.000 4.232 126 L HA -0.240 4.100 4.340 -0.000 0.000 0.415 126 L C 1.330 178.253 176.870 0.089 0.000 1.168 126 L CA 0.274 55.190 54.840 0.126 0.000 0.966 126 L CB -1.957 40.132 42.059 0.050 0.000 2.052 126 L HN 0.485 nan 8.230 nan 0.000 0.887 127 G N -0.589 108.317 108.800 0.177 0.000 2.141 127 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.242 127 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.242 127 G C 0.523 175.452 174.900 0.050 0.000 0.982 127 G CA 0.448 45.625 45.100 0.130 0.000 0.662 127 G HN 0.475 nan 8.290 nan 0.000 0.527 128 K N 0.127 120.551 120.400 0.041 0.000 2.455 128 K HA 0.326 4.646 4.320 -0.000 0.000 0.206 128 K C 2.045 178.655 176.600 0.016 0.000 1.027 128 K CA 0.294 56.593 56.287 0.020 0.000 1.113 128 K CB 0.775 33.284 32.500 0.015 0.000 0.850 128 K HN 0.261 nan 8.250 nan 0.000 0.503 129 G N 0.574 109.384 108.800 0.018 0.000 2.650 129 G HA2 0.003 3.963 3.960 -0.000 0.000 0.214 129 G HA3 0.003 3.963 3.960 -0.000 0.000 0.214 129 G C 1.066 175.970 174.900 0.005 0.000 1.136 129 G CA 0.494 45.600 45.100 0.010 0.000 0.789 129 G HN 0.389 nan 8.290 nan 0.000 0.536 130 G N -0.110 108.693 108.800 0.005 0.000 2.168 130 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.263 130 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.263 130 G C 0.205 175.106 174.900 0.000 0.000 0.977 130 G CA 0.639 45.740 45.100 0.002 0.000 0.659 130 G HN 1.032 nan 8.290 nan 0.000 0.533 131 N N -1.699 117.000 118.700 -0.001 0.000 2.457 131 N HA 0.608 5.348 4.740 -0.000 0.000 0.290 131 N C 0.765 176.271 175.510 -0.006 0.000 1.232 131 N CA -0.306 52.742 53.050 -0.003 0.000 0.852 131 N CB 1.381 39.865 38.487 -0.004 0.000 1.313 131 N HN 0.011 nan 8.380 nan 0.000 0.522 132 E N -0.187 120.009 120.200 -0.007 0.000 2.110 132 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 132 E C 1.017 177.607 176.600 -0.016 0.000 0.988 132 E CA 1.094 57.489 56.400 -0.008 0.000 0.804 132 E CB 0.105 29.801 29.700 -0.007 0.000 0.745 132 E HN 0.546 nan 8.360 nan 0.000 0.458 133 E N 0.174 120.360 120.200 -0.023 0.000 2.209 133 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 133 E C 1.997 178.560 176.600 -0.062 0.000 0.993 133 E CA 0.619 56.993 56.400 -0.043 0.000 0.819 133 E CB -0.200 29.476 29.700 -0.041 0.000 0.745 133 E HN 0.113 nan 8.360 nan 0.000 0.477 134 S N 0.239 115.918 115.700 -0.036 0.000 2.382 134 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 134 S C 1.955 176.549 174.600 -0.010 0.000 1.027 134 S CA 1.935 60.119 58.200 -0.026 0.000 0.991 134 S CB -0.198 63.004 63.200 0.005 0.000 0.823 134 S HN 0.430 nan 8.310 nan 0.000 0.469 135 T N -1.763 112.791 114.554 0.000 0.000 3.148 135 T HA 0.298 4.648 4.350 -0.000 0.000 0.253 135 T C 1.289 176.010 174.700 0.034 0.000 1.134 135 T CA 0.132 62.248 62.100 0.027 0.000 1.051 135 T CB 0.069 68.943 68.868 0.011 0.000 0.959 135 T HN 0.353 nan 8.240 nan 0.000 0.525 136 K N 1.032 121.414 120.400 -0.031 0.000 2.267 136 K HA 0.112 4.432 4.320 -0.000 0.000 0.213 136 K C 2.311 178.800 176.600 -0.186 0.000 1.060 136 K CA 1.135 57.403 56.287 -0.033 0.000 0.935 136 K CB 0.290 32.749 32.500 -0.068 0.000 1.096 136 K HN 0.399 nan 8.250 nan 0.000 0.468 137 T N -3.326 111.017 114.554 -0.351 0.000 2.975 137 T HA 0.230 4.580 4.350 -0.000 0.000 0.257 137 T C 1.176 175.465 174.700 -0.686 0.000 1.003 137 T CA 0.468 62.252 62.100 -0.527 0.000 0.932 137 T CB 1.052 69.731 68.868 -0.316 0.000 1.087 137 T HN 0.351 nan 8.240 nan 0.000 0.512 138 G N 2.300 110.738 108.800 -0.604 0.000 2.136 138 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.242 138 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.242 138 G C 0.256 175.092 174.900 -0.107 0.000 0.989 138 G CA -0.024 44.893 45.100 -0.304 0.000 0.682 138 G HN 0.738 nan 8.290 nan 0.000 0.522 139 N N -2.062 116.572 118.700 -0.110 0.000 2.721 139 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 139 N C 1.379 176.878 175.510 -0.019 0.000 1.072 139 N CA 1.563 54.585 53.050 -0.045 0.000 0.710 139 N CB -1.107 37.369 38.487 -0.020 0.000 0.993 139 N HN 1.506 nan 8.380 nan 0.000 0.547 140 A N -0.141 122.654 122.820 -0.041 0.000 2.235 140 A HA 0.478 4.798 4.320 -0.000 0.000 0.208 140 A C 1.694 179.320 177.584 0.070 0.000 1.172 140 A CA 1.158 53.178 52.037 -0.028 0.000 0.786 140 A CB -0.459 18.420 19.000 -0.203 0.000 0.804 140 A HN 1.161 nan 8.150 nan 0.000 0.479 141 G N -0.469 108.387 108.800 0.092 0.000 2.645 141 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.239 141 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.239 141 G C 0.292 175.350 174.900 0.263 0.000 1.331 141 G CA 0.032 45.220 45.100 0.145 0.000 0.890 141 G HN 1.590 nan 8.290 nan 0.000 0.572 142 S N -0.526 115.298 115.700 0.207 0.000 2.634 142 S HA 0.644 5.114 4.470 -0.000 0.000 0.261 142 S C 0.397 175.087 174.600 0.150 0.000 1.271 142 S CA -0.140 58.166 58.200 0.176 0.000 0.985 142 S CB 1.126 64.382 63.200 0.092 0.000 0.968 142 S HN 0.816 nan 8.310 nan 0.000 0.568 143 R N 0.716 121.213 120.500 -0.004 0.000 2.198 143 R HA 0.373 4.713 4.340 -0.000 0.000 0.339 143 R C 0.314 176.554 176.300 -0.100 0.000 1.020 143 R CA -0.300 55.684 56.100 -0.193 0.000 0.864 143 R CB 0.387 30.555 30.300 -0.220 0.000 1.105 143 R HN 0.602 nan 8.270 nan 0.000 0.463 144 L N 1.393 122.565 121.223 -0.085 0.000 2.168 144 L HA 0.256 4.596 4.340 -0.000 0.000 0.203 144 L C 0.817 177.652 176.870 -0.058 0.000 1.078 144 L CA 0.550 55.363 54.840 -0.045 0.000 0.780 144 L CB 0.119 42.164 42.059 -0.024 0.000 0.939 144 L HN 0.587 nan 8.230 nan 0.000 0.451 145 A N -0.864 121.911 122.820 -0.075 0.000 2.515 145 A HA 0.640 4.960 4.320 -0.000 0.000 0.298 145 A C -0.977 176.557 177.584 -0.084 0.000 1.059 145 A CA -0.644 51.355 52.037 -0.064 0.000 0.698 145 A CB 1.370 20.345 19.000 -0.043 0.000 1.289 145 A HN 0.311 nan 8.150 nan 0.000 0.404 146 c N -0.695 117.860 118.600 -0.076 0.000 3.318 146 c HA 1.071 5.641 4.570 -0.000 0.000 0.322 146 c C 0.119 174.175 174.090 -0.056 0.000 1.398 146 c CA -0.132 56.145 56.329 -0.087 0.000 1.339 146 c CB 1.233 43.666 42.510 -0.129 0.000 1.668 146 c HN 2.316 nan 8.230 nan 0.000 0.462 147 G N -0.176 108.594 108.800 -0.051 0.000 2.632 147 G HA2 0.602 4.562 3.960 -0.000 0.000 0.292 147 G HA3 0.602 4.562 3.960 -0.000 0.000 0.292 147 G C -1.641 173.236 174.900 -0.039 0.000 1.465 147 G CA -0.429 44.650 45.100 -0.035 0.000 0.824 147 G HN 1.260 nan 8.290 nan 0.000 0.509 148 V N 1.197 121.088 119.914 -0.038 0.000 2.607 148 V HA 0.410 4.530 4.120 -0.000 0.000 0.289 148 V C 0.469 176.527 176.094 -0.059 0.000 1.053 148 V CA -0.448 61.821 62.300 -0.052 0.000 0.996 148 V CB 1.444 33.241 31.823 -0.043 0.000 0.995 148 V HN 0.564 nan 8.190 nan 0.000 0.476 149 I N 3.525 124.033 120.570 -0.102 0.000 2.325 149 I HA 0.568 4.738 4.170 -0.000 0.000 0.291 149 I C 0.802 176.846 176.117 -0.120 0.000 1.019 149 I CA 0.292 61.510 61.300 -0.136 0.000 1.302 149 I CB 1.098 38.916 38.000 -0.304 0.000 1.401 149 I HN 0.767 nan 8.210 nan 0.000 0.485 150 G N 6.305 115.060 108.800 -0.076 0.000 2.537 150 G HA2 0.690 4.650 3.960 -0.000 0.000 0.308 150 G HA3 0.690 4.650 3.960 -0.000 0.000 0.308 150 G C -0.595 174.280 174.900 -0.042 0.000 1.237 150 G CA -0.793 44.273 45.100 -0.057 0.000 0.968 150 G HN 0.443 nan 8.290 nan 0.000 0.481 151 I N 0.978 121.529 120.570 -0.032 0.000 2.588 151 I HA 0.381 4.551 4.170 -0.000 0.000 0.283 151 I C 0.922 177.040 176.117 0.001 0.000 1.119 151 I CA 0.037 61.327 61.300 -0.016 0.000 1.419 151 I CB 1.292 39.284 38.000 -0.014 0.000 1.394 151 I HN 0.548 nan 8.210 nan 0.000 0.562 152 A N 5.801 128.632 122.820 0.018 0.000 2.344 152 A HA 0.569 4.888 4.320 -0.000 0.000 0.307 152 A C -0.513 177.091 177.584 0.035 0.000 1.151 152 A CA -0.544 51.509 52.037 0.027 0.000 0.842 152 A CB 1.407 20.430 19.000 0.038 0.000 1.350 152 A HN 0.696 nan 8.150 nan 0.000 0.459 153 Q N 0.000 119.823 119.800 0.038 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 153 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481