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 3or9_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.606 176.600 0.009 0.000 1.382 9 E CA 0.000 56.406 56.400 0.010 0.000 0.976 9 E CB 0.000 29.707 29.700 0.011 0.000 0.812 10 L N -1.456 119.771 121.223 0.007 0.000 1.971 10 L HA -0.010 4.330 4.340 -0.000 0.000 0.215 10 L C 0.953 177.828 176.870 0.008 0.000 1.072 10 L CA 1.286 56.129 54.840 0.006 0.000 0.758 10 L CB -0.867 41.194 42.059 0.003 0.000 0.889 10 L HN 0.255 nan 8.230 nan 0.000 0.433 11 Q N 1.701 121.508 119.800 0.010 0.000 2.401 11 Q HA -0.190 4.150 4.340 -0.000 0.000 0.355 11 Q C -0.684 175.323 176.000 0.012 0.000 1.355 11 Q CA 1.500 57.311 55.803 0.014 0.000 0.971 11 Q CB -1.035 27.714 28.738 0.019 0.000 1.102 11 Q HN 0.869 nan 8.270 nan 0.000 0.309 12 E N 2.211 122.418 120.200 0.011 0.000 2.290 12 E HA 0.698 5.048 4.350 -0.000 0.000 0.274 12 E C -1.021 175.586 176.600 0.012 0.000 0.889 12 E CA -1.151 55.257 56.400 0.013 0.000 0.760 12 E CB 1.767 31.473 29.700 0.010 0.000 1.206 12 E HN 0.367 nan 8.360 nan 0.000 0.419 13 K N 2.641 123.051 120.400 0.016 0.000 2.426 13 K HA 0.481 4.800 4.320 -0.000 0.000 0.251 13 K C -0.488 176.125 176.600 0.022 0.000 0.941 13 K CA -1.243 55.053 56.287 0.015 0.000 0.808 13 K CB 1.987 34.495 32.500 0.012 0.000 1.265 13 K HN 0.494 nan 8.250 nan 0.000 0.432 14 L N 1.359 122.594 121.223 0.020 0.000 2.264 14 L HA 0.322 4.662 4.340 -0.000 0.000 0.289 14 L C 0.676 177.564 176.870 0.030 0.000 1.044 14 L CA -0.392 54.465 54.840 0.029 0.000 0.807 14 L CB 0.010 42.082 42.059 0.022 0.000 1.192 14 L HN 0.771 nan 8.230 nan 0.000 0.425 15 I N 3.456 124.051 120.570 0.041 0.000 2.076 15 I HA 0.046 4.216 4.170 -0.000 0.000 0.237 15 I C 1.297 177.436 176.117 0.036 0.000 1.059 15 I CA 2.274 63.595 61.300 0.034 0.000 1.317 15 I CB -0.164 37.859 38.000 0.039 0.000 1.037 15 I HN 0.950 nan 8.210 nan 0.000 0.398 16 A N -0.996 121.855 122.820 0.053 0.000 2.532 16 A HA 0.587 4.907 4.320 -0.000 0.000 0.296 16 A C -1.090 176.534 177.584 0.067 0.000 1.058 16 A CA -0.475 51.594 52.037 0.054 0.000 0.729 16 A CB 0.787 19.818 19.000 0.052 0.000 1.285 16 A HN -0.087 nan 8.150 nan 0.000 0.396 17 V N 2.474 122.426 119.914 0.063 0.000 2.997 17 V HA 0.715 4.834 4.120 -0.000 0.000 0.311 17 V C 0.014 176.168 176.094 0.100 0.000 1.066 17 V CA -0.481 61.870 62.300 0.084 0.000 1.039 17 V CB 1.645 33.524 31.823 0.092 0.000 1.081 17 V HN 0.967 nan 8.190 nan 0.000 0.467 18 N N 1.793 120.568 118.700 0.124 0.000 2.710 18 N HA 0.392 5.132 4.740 -0.000 0.000 0.257 18 N C -1.809 173.689 175.510 -0.021 0.000 1.327 18 N CA -0.767 52.323 53.050 0.067 0.000 0.861 18 N CB 2.514 41.041 38.487 0.067 0.000 1.532 18 N HN 0.741 nan 8.380 nan 0.000 0.499 19 R N 1.302 121.706 120.500 -0.159 0.000 2.387 19 R HA 0.613 4.953 4.340 -0.000 0.000 0.314 19 R C -0.685 175.481 176.300 -0.223 0.000 0.958 19 R CA -0.520 55.322 56.100 -0.430 0.000 0.846 19 R CB 1.028 31.005 30.300 -0.538 0.000 1.147 19 R HN 0.332 nan 8.270 nan 0.000 0.447 20 V N 0.240 120.052 119.914 -0.170 0.000 3.181 20 V HA 0.817 4.936 4.120 -0.000 0.000 0.314 20 V C -0.876 175.285 176.094 0.111 0.000 1.173 20 V CA -0.672 61.621 62.300 -0.011 0.000 1.052 20 V CB 1.886 33.723 31.823 0.024 0.000 1.123 20 V HN 0.761 nan 8.190 nan 0.000 0.454 21 S N -0.734 115.041 115.700 0.125 0.000 2.540 21 S HA 0.569 5.038 4.470 -0.000 0.000 0.275 21 S C -0.065 174.542 174.600 0.011 0.000 1.123 21 S CA -0.295 57.983 58.200 0.129 0.000 0.907 21 S CB 2.197 65.549 63.200 0.254 0.000 1.081 21 S HN 1.022 nan 8.310 nan 0.000 0.476 22 K N 1.336 121.694 120.400 -0.069 0.000 2.367 22 K HA 0.262 4.581 4.320 -0.000 0.000 0.198 22 K C -0.857 175.705 176.600 -0.063 0.000 1.132 22 K CA 0.590 56.846 56.287 -0.052 0.000 0.941 22 K CB 0.275 32.745 32.500 -0.050 0.000 1.052 22 K HN 0.852 nan 8.250 nan 0.000 0.507 23 T N 0.952 115.440 114.554 -0.109 0.000 0.600 23 T HA -0.095 4.255 4.350 -0.000 0.000 0.767 23 T C -0.717 173.946 174.700 -0.063 0.000 0.991 23 T CA 0.514 62.562 62.100 -0.087 0.000 4.044 23 T CB -1.030 67.809 68.868 -0.048 0.000 2.284 23 T HN 0.266 nan 8.240 nan 0.000 0.395 24 V N 0.519 120.394 119.914 -0.066 0.000 3.226 24 V HA 0.633 4.753 4.120 -0.000 0.000 0.304 24 V C 1.390 177.459 176.094 -0.042 0.000 1.336 24 V CA -1.030 61.242 62.300 -0.047 0.000 1.066 24 V CB 1.850 33.645 31.823 -0.048 0.000 1.087 24 V HN 0.590 nan 8.190 nan 0.000 0.451 25 K N 1.123 121.504 120.400 -0.030 0.000 2.090 25 K HA -0.209 4.111 4.320 -0.000 0.000 0.218 25 K C 1.610 178.193 176.600 -0.029 0.000 1.055 25 K CA 2.461 58.733 56.287 -0.025 0.000 0.941 25 K CB -0.806 31.682 32.500 -0.019 0.000 0.722 25 K HN 1.122 nan 8.250 nan 0.000 0.458 26 G N 0.555 109.335 108.800 -0.034 0.000 3.279 26 G HA2 0.338 4.298 3.960 -0.000 0.000 0.230 26 G HA3 0.338 4.298 3.960 -0.000 0.000 0.230 26 G C 0.397 175.268 174.900 -0.049 0.000 1.230 26 G CA 0.500 45.579 45.100 -0.035 0.000 0.891 26 G HN 0.606 nan 8.290 nan 0.000 0.518 27 G N 0.122 108.888 108.800 -0.058 0.000 2.409 27 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.421 27 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.421 27 G C -0.275 174.548 174.900 -0.130 0.000 1.259 27 G CA -0.595 44.457 45.100 -0.080 0.000 1.011 27 G HN 0.808 nan 8.290 nan 0.000 0.497 28 R N -0.973 119.405 120.500 -0.203 0.000 2.486 28 R HA 0.785 5.125 4.340 -0.000 0.000 0.286 28 R C -0.667 175.300 176.300 -0.554 0.000 0.999 28 R CA -0.820 55.086 56.100 -0.323 0.000 0.993 28 R CB 1.937 32.050 30.300 -0.311 0.000 1.084 28 R HN 0.940 nan 8.270 nan 0.000 0.487 29 I N 2.116 122.391 120.570 -0.491 0.000 2.418 29 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 29 I C -1.456 174.411 176.117 -0.417 0.000 1.008 29 I CA -1.527 59.480 61.300 -0.488 0.000 1.104 29 I CB 1.129 39.004 38.000 -0.209 0.000 1.264 29 I HN 0.602 nan 8.210 nan 0.000 0.438 30 F N 5.662 125.591 119.950 -0.035 0.000 2.396 30 F HA 0.605 5.132 4.527 -0.000 0.000 0.343 30 F C 0.883 176.628 175.800 -0.091 0.000 1.104 30 F CA -0.184 57.754 58.000 -0.104 0.000 1.161 30 F CB 1.177 40.081 39.000 -0.160 0.000 1.146 30 F HN 0.444 nan 8.300 nan 0.000 0.522 31 S N 1.713 117.433 115.700 0.034 0.000 2.798 31 S HA 0.729 5.199 4.470 -0.000 0.000 0.312 31 S C -1.095 173.398 174.600 -0.179 0.000 1.122 31 S CA -0.804 57.434 58.200 0.063 0.000 0.949 31 S CB 1.503 64.746 63.200 0.072 0.000 1.235 31 S HN 0.386 nan 8.310 nan 0.000 0.552 32 F N 0.487 120.454 119.950 0.028 0.000 2.611 32 F HA 0.699 5.226 4.527 -0.000 0.000 0.324 32 F C 0.550 176.315 175.800 -0.058 0.000 1.061 32 F CA -0.639 57.359 58.000 -0.004 0.000 0.954 32 F CB 2.284 41.276 39.000 -0.014 0.000 1.301 32 F HN 0.677 nan 8.300 nan 0.000 0.482 33 T N -0.632 113.985 114.554 0.104 0.000 2.896 33 T HA 0.906 5.256 4.350 -0.000 0.000 0.297 33 T C -1.382 173.264 174.700 -0.090 0.000 1.108 33 T CA -0.832 61.191 62.100 -0.128 0.000 1.004 33 T CB 1.858 70.641 68.868 -0.142 0.000 1.159 33 T HN 1.031 nan 8.240 nan 0.000 0.499 34 A N 1.539 124.214 122.820 -0.242 0.000 2.455 34 A HA 0.758 5.078 4.320 -0.000 0.000 0.300 34 A C -1.663 175.912 177.584 -0.015 0.000 1.040 34 A CA -0.776 51.215 52.037 -0.078 0.000 0.697 34 A CB 1.725 20.690 19.000 -0.057 0.000 1.265 34 A HN 0.904 nan 8.150 nan 0.000 0.407 35 L N 2.593 123.879 121.223 0.105 0.000 2.298 35 L HA 0.747 5.087 4.340 -0.000 0.000 0.284 35 L C 0.263 177.210 176.870 0.127 0.000 1.013 35 L CA 0.396 55.353 54.840 0.195 0.000 0.824 35 L CB 1.343 43.517 42.059 0.191 0.000 1.221 35 L HN 0.916 nan 8.230 nan 0.000 0.418 36 T N 1.622 116.261 114.554 0.143 0.000 2.916 36 T HA 0.846 5.196 4.350 -0.000 0.000 0.292 36 T C -0.824 173.952 174.700 0.127 0.000 1.055 36 T CA -0.847 61.311 62.100 0.097 0.000 1.009 36 T CB 1.925 70.827 68.868 0.056 0.000 1.118 36 T HN 0.308 nan 8.240 nan 0.000 0.497 37 V N 1.378 121.344 119.914 0.087 0.000 2.841 37 V HA 0.789 4.909 4.120 -0.000 0.000 0.310 37 V C -0.853 175.272 176.094 0.050 0.000 1.090 37 V CA -0.593 61.762 62.300 0.091 0.000 0.930 37 V CB 2.051 33.923 31.823 0.082 0.000 1.014 37 V HN 1.186 nan 8.190 nan 0.000 0.425 38 V N 2.080 122.020 119.914 0.043 0.000 2.925 38 V HA 1.128 5.248 4.120 -0.000 0.000 0.311 38 V C -0.275 175.830 176.094 0.019 0.000 1.104 38 V CA 0.052 62.365 62.300 0.023 0.000 0.954 38 V CB 1.581 33.411 31.823 0.012 0.000 1.022 38 V HN 1.278 nan 8.190 nan 0.000 0.427 39 G N 2.218 111.025 108.800 0.012 0.000 2.677 39 G HA2 0.557 4.516 3.960 -0.000 0.000 0.291 39 G HA3 0.557 4.516 3.960 -0.000 0.000 0.291 39 G C -0.408 174.497 174.900 0.008 0.000 1.435 39 G CA 0.165 45.270 45.100 0.008 0.000 0.826 39 G HN 0.902 nan 8.290 nan 0.000 0.491 40 D N -1.349 119.055 120.400 0.007 0.000 2.249 40 D HA 0.237 4.877 4.640 -0.000 0.000 0.205 40 D C 1.655 177.966 176.300 0.019 0.000 0.962 40 D CA 1.216 55.222 54.000 0.011 0.000 0.860 40 D CB 0.043 40.848 40.800 0.009 0.000 0.955 40 D HN 1.830 nan 8.370 nan 0.000 0.505 41 G N 0.371 109.183 108.800 0.020 0.000 2.143 41 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.175 41 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.175 41 G C 0.042 174.967 174.900 0.042 0.000 1.004 41 G CA 0.036 45.162 45.100 0.042 0.000 0.671 41 G HN 0.590 nan 8.290 nan 0.000 0.512 42 N N -0.696 118.016 118.700 0.019 0.000 2.728 42 N HA 0.453 5.193 4.740 -0.000 0.000 0.221 42 N C 0.651 176.164 175.510 0.005 0.000 1.412 42 N CA 0.599 53.659 53.050 0.017 0.000 1.003 42 N CB -0.101 38.397 38.487 0.019 0.000 1.525 42 N HN 1.602 nan 8.380 nan 0.000 0.552 43 G N 1.463 110.260 108.800 -0.005 0.000 2.482 43 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.214 43 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.214 43 G C -0.872 174.025 174.900 -0.005 0.000 1.271 43 G CA -0.556 44.539 45.100 -0.008 0.000 0.944 43 G HN 0.493 nan 8.290 nan 0.000 0.568 44 R N -1.337 119.163 120.500 -0.001 0.000 2.345 44 R HA -0.023 4.317 4.340 -0.000 0.000 0.283 44 R C -0.088 176.215 176.300 0.005 0.000 1.032 44 R CA 1.029 57.131 56.100 0.003 0.000 0.946 44 R CB -1.630 28.671 30.300 0.003 0.000 2.534 44 R HN 1.343 nan 8.270 nan 0.000 0.523 45 V N 0.681 120.601 119.914 0.011 0.000 2.876 45 V HA 0.897 5.017 4.120 -0.000 0.000 0.312 45 V C 0.699 176.817 176.094 0.041 0.000 1.085 45 V CA -0.503 61.810 62.300 0.021 0.000 0.945 45 V CB 2.516 34.350 31.823 0.018 0.000 1.017 45 V HN 0.704 nan 8.190 nan 0.000 0.428 46 G N 1.908 110.739 108.800 0.051 0.000 2.667 46 G HA2 0.786 4.746 3.960 -0.000 0.000 0.298 46 G HA3 0.786 4.746 3.960 -0.000 0.000 0.298 46 G C -1.544 173.423 174.900 0.113 0.000 1.377 46 G CA -0.624 44.507 45.100 0.051 0.000 0.964 46 G HN 0.963 nan 8.290 nan 0.000 0.493 47 F N 0.412 120.359 119.950 -0.005 0.000 2.546 47 F HA 0.908 5.435 4.527 -0.000 0.000 0.320 47 F C 0.046 175.860 175.800 0.024 0.000 1.076 47 F CA -1.308 56.695 58.000 0.005 0.000 0.928 47 F CB 2.348 41.345 39.000 -0.006 0.000 1.189 47 F HN 0.728 nan 8.300 nan 0.000 0.465 48 G N 2.001 110.798 108.800 -0.006 0.000 2.571 48 G HA2 0.421 4.381 3.960 -0.000 0.000 0.304 48 G HA3 0.421 4.381 3.960 -0.000 0.000 0.304 48 G C -2.010 172.997 174.900 0.178 0.000 1.314 48 G CA -0.681 44.370 45.100 -0.081 0.000 0.975 48 G HN 0.944 nan 8.290 nan 0.000 0.485 49 Y N 1.762 122.068 120.300 0.010 0.000 2.781 49 Y HA 0.530 5.080 4.550 -0.000 0.000 0.182 49 Y C 1.402 177.329 175.900 0.046 0.000 0.949 49 Y CA 0.907 59.056 58.100 0.082 0.000 1.525 49 Y CB 0.516 39.043 38.460 0.112 0.000 1.138 49 Y HN 1.281 nan 8.280 nan 0.000 0.454 50 G N 2.161 110.904 108.800 -0.095 0.000 2.825 50 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 50 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 50 G C -1.527 173.164 174.900 -0.349 0.000 1.362 50 G CA 0.041 45.042 45.100 -0.166 0.000 0.975 50 G HN 0.692 nan 8.290 nan 0.000 0.594 51 K N 0.440 120.736 120.400 -0.173 0.000 2.532 51 K HA 0.933 5.253 4.320 -0.000 0.000 0.265 51 K C -0.447 176.144 176.600 -0.016 0.000 0.948 51 K CA -0.654 55.561 56.287 -0.119 0.000 0.842 51 K CB 2.351 34.796 32.500 -0.092 0.000 1.392 51 K HN 2.229 nan 8.250 nan 0.000 0.436 52 A N 1.026 123.869 122.820 0.039 0.000 2.599 52 A HA 0.379 4.699 4.320 -0.000 0.000 0.294 52 A C 0.051 177.716 177.584 0.135 0.000 1.055 52 A CA -0.851 51.222 52.037 0.059 0.000 0.683 52 A CB 1.743 20.754 19.000 0.020 0.000 1.278 52 A HN 0.805 nan 8.150 nan 0.000 0.412 53 R N -0.137 120.435 120.500 0.119 0.000 2.211 53 R HA -0.091 4.249 4.340 -0.000 0.000 0.240 53 R C 0.061 176.481 176.300 0.200 0.000 1.144 53 R CA 1.528 57.735 56.100 0.178 0.000 0.992 53 R CB 0.170 30.534 30.300 0.107 0.000 0.869 53 R HN 0.771 nan 8.270 nan 0.000 0.462 54 E N -1.320 118.910 120.200 0.050 0.000 2.244 54 E HA 0.107 4.457 4.350 -0.000 0.000 0.266 54 E C 0.739 177.180 176.600 -0.265 0.000 0.914 54 E CA -0.563 55.759 56.400 -0.130 0.000 0.794 54 E CB 2.345 31.989 29.700 -0.093 0.000 1.210 54 E HN -0.203 nan 8.360 nan 0.000 0.414 55 V N 3.703 123.301 119.914 -0.528 0.000 2.261 55 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 55 V C -1.137 174.833 176.094 -0.207 0.000 1.047 55 V CA 1.876 63.897 62.300 -0.466 0.000 1.015 55 V CB -1.188 30.318 31.823 -0.527 0.000 0.642 55 V HN 0.692 nan 8.190 nan 0.000 0.446 56 P HA -0.221 nan 4.420 nan 0.000 0.214 56 P C 1.697 178.951 177.300 -0.077 0.000 1.163 56 P CA 2.447 65.487 63.100 -0.100 0.000 0.883 56 P CB -0.237 31.412 31.700 -0.086 0.000 0.788 57 A N 0.723 123.498 122.820 -0.075 0.000 1.915 57 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 57 A C 2.542 180.099 177.584 -0.046 0.000 1.198 57 A CA 3.169 55.177 52.037 -0.049 0.000 0.647 57 A CB -1.673 17.305 19.000 -0.037 0.000 0.825 57 A HN 0.310 nan 8.150 nan 0.000 0.456 58 A N -0.019 122.768 122.820 -0.055 0.000 1.872 58 A HA 0.057 4.377 4.320 -0.000 0.000 0.214 58 A C 2.107 179.654 177.584 -0.061 0.000 1.187 58 A CA 1.579 53.583 52.037 -0.055 0.000 0.614 58 A CB -0.768 18.213 19.000 -0.031 0.000 0.826 58 A HN 1.144 nan 8.150 nan 0.000 0.442 59 I N -1.560 118.976 120.570 -0.055 0.000 2.286 59 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 59 I C 2.202 178.299 176.117 -0.034 0.000 1.115 59 I CA 2.370 63.646 61.300 -0.041 0.000 1.392 59 I CB -0.772 37.206 38.000 -0.036 0.000 1.065 59 I HN 0.451 nan 8.210 nan 0.000 0.418 60 Q N 1.325 121.103 119.800 -0.037 0.000 1.965 60 Q HA -0.268 4.071 4.340 -0.000 0.000 0.200 60 Q C 2.433 178.416 176.000 -0.029 0.000 0.981 60 Q CA 1.968 57.753 55.803 -0.029 0.000 0.834 60 Q CB -0.220 28.501 28.738 -0.029 0.000 0.900 60 Q HN 0.603 nan 8.270 nan 0.000 0.426 61 K N -0.291 120.089 120.400 -0.032 0.000 2.228 61 K HA -0.231 4.088 4.320 -0.000 0.000 0.205 61 K C 1.742 178.322 176.600 -0.033 0.000 1.045 61 K CA 1.126 57.394 56.287 -0.031 0.000 0.931 61 K CB -0.132 32.349 32.500 -0.033 0.000 0.727 61 K HN 0.292 nan 8.250 nan 0.000 0.458 62 A N 1.098 123.894 122.820 -0.039 0.000 1.825 62 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 62 A C 2.047 179.621 177.584 -0.017 0.000 1.206 62 A CA 1.521 53.541 52.037 -0.029 0.000 0.609 62 A CB -0.472 18.511 19.000 -0.029 0.000 0.851 62 A HN 0.214 nan 8.150 nan 0.000 0.445 63 M N -0.199 119.393 119.600 -0.013 0.000 2.113 63 M HA -0.228 4.252 4.480 -0.000 0.000 0.255 63 M C 2.067 178.355 176.300 -0.020 0.000 1.073 63 M CA 2.110 57.403 55.300 -0.011 0.000 1.091 63 M CB -1.639 30.955 32.600 -0.011 0.000 1.309 63 M HN 0.651 nan 8.290 nan 0.000 0.407 64 E N 0.926 121.113 120.200 -0.022 0.000 2.048 64 E HA -0.240 4.110 4.350 -0.000 0.000 0.202 64 E C 1.842 178.421 176.600 -0.036 0.000 1.021 64 E CA 1.683 58.068 56.400 -0.025 0.000 0.825 64 E CB -0.155 29.532 29.700 -0.023 0.000 0.756 64 E HN 0.367 nan 8.360 nan 0.000 0.454 65 K N 0.090 120.465 120.400 -0.042 0.000 2.127 65 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 65 K C 2.077 178.617 176.600 -0.101 0.000 1.047 65 K CA 1.229 57.475 56.287 -0.068 0.000 0.927 65 K CB -0.546 31.916 32.500 -0.063 0.000 0.716 65 K HN 0.260 nan 8.250 nan 0.000 0.450 66 A N 1.765 124.539 122.820 -0.076 0.000 1.929 66 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 66 A C 2.111 179.663 177.584 -0.052 0.000 1.176 66 A CA 0.827 52.820 52.037 -0.072 0.000 0.628 66 A CB -0.202 18.785 19.000 -0.021 0.000 0.816 66 A HN 0.185 nan 8.150 nan 0.000 0.444 67 R N 0.277 120.754 120.500 -0.038 0.000 2.091 67 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 67 R C 0.802 177.082 176.300 -0.034 0.000 1.136 67 R CA 0.937 57.020 56.100 -0.028 0.000 0.959 67 R CB -0.645 29.641 30.300 -0.022 0.000 0.856 67 R HN 0.487 nan 8.270 nan 0.000 0.437 68 R N 0.826 121.299 120.500 -0.046 0.000 2.611 68 R HA 0.072 4.411 4.340 -0.000 0.000 0.243 68 R C 0.796 177.052 176.300 -0.073 0.000 1.260 68 R CA -0.752 55.318 56.100 -0.049 0.000 1.095 68 R CB -0.690 29.581 30.300 -0.049 0.000 1.259 68 R HN 0.183 nan 8.270 nan 0.000 0.575 69 N N -0.078 118.577 118.700 -0.074 0.000 2.686 69 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 69 N C -0.769 174.698 175.510 -0.071 0.000 1.082 69 N CA 0.603 53.596 53.050 -0.094 0.000 0.725 69 N CB -0.374 38.002 38.487 -0.187 0.000 1.009 69 N HN 0.536 nan 8.380 nan 0.000 0.545 70 M N 1.074 120.650 119.600 -0.038 0.000 2.188 70 M HA 0.409 4.889 4.480 -0.000 0.000 0.357 70 M C -0.067 176.233 176.300 0.000 0.000 1.204 70 M CA -0.269 55.023 55.300 -0.013 0.000 1.095 70 M CB 0.991 33.585 32.600 -0.011 0.000 1.604 70 M HN 0.175 nan 8.290 nan 0.000 0.464 71 I N 4.159 124.738 120.570 0.015 0.000 2.797 71 I HA 0.356 4.526 4.170 -0.000 0.000 0.307 71 I C -0.658 175.467 176.117 0.013 0.000 1.033 71 I CA -0.819 60.492 61.300 0.017 0.000 1.071 71 I CB 2.114 40.133 38.000 0.031 0.000 1.255 71 I HN 0.730 nan 8.210 nan 0.000 0.445 72 N N 4.310 123.016 118.700 0.010 0.000 2.419 72 N HA 0.322 5.062 4.740 -0.000 0.000 0.264 72 N C -1.193 174.319 175.510 0.004 0.000 1.031 72 N CA -0.549 52.505 53.050 0.007 0.000 0.951 72 N CB 1.730 40.221 38.487 0.007 0.000 1.101 72 N HN 0.143 nan 8.380 nan 0.000 0.488 73 V N 1.863 121.776 119.914 -0.002 0.000 2.439 73 V HA 0.322 4.442 4.120 -0.000 0.000 0.282 73 V C 0.553 176.641 176.094 -0.009 0.000 1.039 73 V CA -0.596 61.698 62.300 -0.010 0.000 0.913 73 V CB 1.346 33.156 31.823 -0.022 0.000 0.983 73 V HN 0.785 nan 8.190 nan 0.000 0.460 74 A N 5.873 128.688 122.820 -0.009 0.000 3.117 74 A HA 0.434 4.754 4.320 -0.000 0.000 0.255 74 A C 0.271 177.846 177.584 -0.014 0.000 1.583 74 A CA -0.270 51.765 52.037 -0.004 0.000 1.234 74 A CB -0.880 18.126 19.000 0.009 0.000 1.076 74 A HN 0.755 nan 8.150 nan 0.000 0.653 75 L N 0.659 121.870 121.223 -0.021 0.000 2.554 75 L HA -0.080 4.260 4.340 -0.000 0.000 0.293 75 L C 0.726 177.587 176.870 -0.014 0.000 1.252 75 L CA 0.647 55.471 54.840 -0.026 0.000 0.862 75 L CB 0.154 42.201 42.059 -0.020 0.000 1.113 75 L HN 0.695 nan 8.230 nan 0.000 0.510 76 N N 2.477 121.167 118.700 -0.017 0.000 2.362 76 N HA 0.272 5.012 4.740 -0.000 0.000 0.298 76 N C 0.377 175.886 175.510 -0.002 0.000 1.048 76 N CA -0.164 52.883 53.050 -0.004 0.000 0.858 76 N CB 0.902 39.389 38.487 0.000 0.000 1.218 76 N HN 0.719 nan 8.380 nan 0.000 0.488 77 N N 2.316 121.019 118.700 0.005 0.000 1.758 77 N HA -0.293 4.447 4.740 -0.000 0.000 0.152 77 N C -0.025 175.493 175.510 0.014 0.000 0.558 77 N CA 2.134 55.190 53.050 0.009 0.000 1.229 77 N CB -1.498 36.994 38.487 0.008 0.000 1.337 77 N HN 0.690 nan 8.380 nan 0.000 0.432 78 G N 0.708 109.519 108.800 0.019 0.000 4.424 78 G HA2 0.433 4.393 3.960 -0.000 0.000 0.287 78 G HA3 0.433 4.393 3.960 -0.000 0.000 0.287 78 G C -0.083 174.833 174.900 0.028 0.000 1.023 78 G CA 1.127 46.250 45.100 0.039 0.000 0.790 78 G HN 0.912 nan 8.290 nan 0.000 0.468 79 T N -1.040 113.512 114.554 -0.004 0.000 2.665 79 T HA 0.555 4.905 4.350 -0.000 0.000 0.303 79 T C -1.039 173.627 174.700 -0.057 0.000 1.334 79 T CA -0.629 61.453 62.100 -0.031 0.000 1.011 79 T CB 0.897 69.752 68.868 -0.021 0.000 1.573 79 T HN -0.108 nan 8.240 nan 0.000 0.492 80 L N 2.109 123.279 121.223 -0.089 0.000 2.466 80 L HA 0.345 4.685 4.340 -0.000 0.000 0.257 80 L C 1.436 178.246 176.870 -0.100 0.000 1.189 80 L CA 0.192 54.953 54.840 -0.132 0.000 0.813 80 L CB 0.840 42.781 42.059 -0.196 0.000 1.118 80 L HN 0.885 nan 8.230 nan 0.000 0.471 81 Q N 0.060 119.788 119.800 -0.119 0.000 2.304 81 Q HA 0.064 4.404 4.340 -0.000 0.000 0.204 81 Q C -0.138 175.877 176.000 0.025 0.000 0.936 81 Q CA 0.698 56.489 55.803 -0.020 0.000 0.878 81 Q CB -0.034 28.737 28.738 0.056 0.000 0.983 81 Q HN 0.809 nan 8.270 nan 0.000 0.516 82 H N -1.857 117.203 119.070 -0.016 0.000 2.894 82 H HA 0.639 5.195 4.556 -0.000 0.000 0.368 82 H C -2.824 172.486 175.328 -0.030 0.000 1.181 82 H CA -2.849 53.193 56.048 -0.009 0.000 1.146 82 H CB 0.851 30.615 29.762 0.004 0.000 1.839 82 H HN -0.237 nan 8.280 nan 0.000 0.557 83 P HA 0.167 nan 4.420 nan 0.000 0.271 83 P C -0.826 176.503 177.300 0.048 0.000 1.216 83 P CA -0.285 62.815 63.100 0.001 0.000 0.776 83 P CB 1.686 33.479 31.700 0.155 0.000 0.881 84 V N 2.959 122.782 119.914 -0.151 0.000 2.925 84 V HA 0.505 4.625 4.120 -0.000 0.000 0.311 84 V C -0.706 175.368 176.094 -0.034 0.000 1.104 84 V CA -0.880 61.397 62.300 -0.038 0.000 0.954 84 V CB 2.438 34.201 31.823 -0.100 0.000 1.022 84 V HN 0.564 nan 8.190 nan 0.000 0.427 85 K N 3.085 123.552 120.400 0.111 0.000 2.397 85 K HA 0.810 5.130 4.320 -0.000 0.000 0.253 85 K C -0.454 176.211 176.600 0.108 0.000 0.932 85 K CA -0.227 56.167 56.287 0.179 0.000 0.795 85 K CB 1.954 34.617 32.500 0.273 0.000 1.159 85 K HN 0.947 nan 8.250 nan 0.000 0.424 86 G N 1.554 110.410 108.800 0.092 0.000 2.574 86 G HA2 0.674 4.634 3.960 -0.000 0.000 0.299 86 G HA3 0.674 4.634 3.960 -0.000 0.000 0.299 86 G C -1.071 173.877 174.900 0.080 0.000 1.298 86 G CA -0.662 44.479 45.100 0.068 0.000 0.952 86 G HN 0.516 nan 8.290 nan 0.000 0.477 87 V N -1.906 118.055 119.914 0.079 0.000 3.119 87 V HA 0.968 5.088 4.120 -0.000 0.000 0.311 87 V C -0.753 175.426 176.094 0.141 0.000 1.259 87 V CA -1.269 61.084 62.300 0.088 0.000 1.067 87 V CB 1.675 33.536 31.823 0.063 0.000 1.123 87 V HN 1.334 nan 8.190 nan 0.000 0.463 88 H N -1.444 117.624 119.070 -0.003 0.000 3.411 88 H HA 0.381 4.936 4.556 -0.000 0.000 0.378 88 H C 0.031 175.350 175.328 -0.016 0.000 1.619 88 H CA 0.822 56.861 56.048 -0.014 0.000 1.657 88 H CB 0.725 30.465 29.762 -0.036 0.000 2.666 88 H HN 1.230 nan 8.280 nan 0.000 0.380 89 T N 2.326 116.709 114.554 -0.284 0.000 13.815 89 T HA -0.335 4.015 4.350 -0.000 0.000 0.419 89 T C 1.693 176.377 174.700 -0.026 0.000 1.441 89 T CA 2.571 64.585 62.100 -0.143 0.000 2.340 89 T CB -1.438 67.388 68.868 -0.069 0.000 2.774 89 T HN 0.984 nan 8.240 nan 0.000 0.428 90 G N 0.560 109.372 108.800 0.019 0.000 2.464 90 G HA2 0.272 4.232 3.960 -0.000 0.000 0.217 90 G HA3 0.272 4.232 3.960 -0.000 0.000 0.217 90 G C 0.526 175.449 174.900 0.039 0.000 1.138 90 G CA 0.945 46.059 45.100 0.023 0.000 0.793 90 G HN 0.703 nan 8.290 nan 0.000 0.539 91 S N 1.156 116.890 115.700 0.056 0.000 2.499 91 S HA 0.549 5.019 4.470 -0.000 0.000 0.279 91 S C -0.178 174.468 174.600 0.077 0.000 1.219 91 S CA -0.638 57.599 58.200 0.062 0.000 1.062 91 S CB 1.192 64.419 63.200 0.045 0.000 0.978 91 S HN 0.208 nan 8.310 nan 0.000 0.489 92 R N 1.877 122.438 120.500 0.102 0.000 2.460 92 R HA 0.651 4.991 4.340 -0.000 0.000 0.303 92 R C -1.035 175.352 176.300 0.145 0.000 0.968 92 R CA -0.632 55.549 56.100 0.135 0.000 0.889 92 R CB 1.238 31.643 30.300 0.175 0.000 1.123 92 R HN 0.389 nan 8.270 nan 0.000 0.455 93 V N 4.071 124.068 119.914 0.138 0.000 2.760 93 V HA 0.569 4.689 4.120 -0.000 0.000 0.309 93 V C -1.545 174.658 176.094 0.182 0.000 1.077 93 V CA -0.832 61.527 62.300 0.098 0.000 0.910 93 V CB 2.267 34.107 31.823 0.028 0.000 1.008 93 V HN 0.710 nan 8.190 nan 0.000 0.424 94 F N 7.453 127.384 119.950 -0.032 0.000 2.581 94 F HA 0.842 5.369 4.527 -0.000 0.000 0.311 94 F C -0.905 174.870 175.800 -0.042 0.000 1.113 94 F CA -0.742 57.254 58.000 -0.005 0.000 0.935 94 F CB 1.921 40.957 39.000 0.060 0.000 1.232 94 F HN 0.535 nan 8.300 nan 0.000 0.445 95 M N 4.714 123.702 119.600 -1.021 0.000 2.550 95 M HA 0.569 5.049 4.480 -0.000 0.000 0.292 95 M C -2.176 173.572 176.300 -0.919 0.000 1.221 95 M CA -0.656 54.139 55.300 -0.842 0.000 0.873 95 M CB 2.531 34.904 32.600 -0.378 0.000 1.727 95 M HN 0.611 nan 8.290 nan 0.000 0.459 96 Q N 2.467 121.948 119.800 -0.531 0.000 2.337 96 Q HA 0.553 4.893 4.340 -0.000 0.000 0.266 96 Q C -2.320 173.581 176.000 -0.164 0.000 1.023 96 Q CA -1.383 54.249 55.803 -0.285 0.000 0.829 96 Q CB 2.962 31.653 28.738 -0.077 0.000 1.306 96 Q HN 0.498 nan 8.270 nan 0.000 0.449 97 P HA -0.070 nan 4.420 nan 0.000 0.219 97 P C -0.715 176.562 177.300 -0.039 0.000 1.231 97 P CA 0.595 63.648 63.100 -0.077 0.000 0.673 97 P CB -0.007 31.660 31.700 -0.054 0.000 0.768 98 A N -1.714 121.097 122.820 -0.014 0.000 2.435 98 A HA -0.030 4.290 4.320 -0.000 0.000 0.686 98 A C 0.486 178.069 177.584 -0.001 0.000 0.138 98 A CA 0.154 52.192 52.037 0.001 0.000 0.024 98 A CB -2.321 16.685 19.000 0.009 0.000 3.974 98 A HN 0.552 nan 8.150 nan 0.000 0.548 99 S N 0.704 116.408 115.700 0.005 0.000 2.559 99 S HA 0.361 4.830 4.470 -0.000 0.000 0.282 99 S C 0.553 175.158 174.600 0.007 0.000 1.336 99 S CA 0.875 59.078 58.200 0.007 0.000 1.037 99 S CB 0.119 63.324 63.200 0.008 0.000 0.853 99 S HN 1.847 nan 8.310 nan 0.000 0.523 100 E N 2.172 122.379 120.200 0.010 0.000 2.289 100 E HA 0.492 4.842 4.350 -0.000 0.000 0.278 100 E C 0.753 177.359 176.600 0.010 0.000 1.032 100 E CA -0.116 56.291 56.400 0.013 0.000 0.854 100 E CB 0.742 30.456 29.700 0.023 0.000 1.046 100 E HN 0.520 nan 8.360 nan 0.000 0.409 101 G N 2.051 110.857 108.800 0.010 0.000 2.939 101 G HA2 0.064 4.024 3.960 -0.000 0.000 0.216 101 G HA3 0.064 4.024 3.960 -0.000 0.000 0.216 101 G C 0.698 175.602 174.900 0.008 0.000 1.125 101 G CA 0.350 45.455 45.100 0.008 0.000 0.766 101 G HN 0.593 nan 8.290 nan 0.000 0.541 102 T N -1.117 113.444 114.554 0.010 0.000 3.418 102 T HA 0.368 4.718 4.350 -0.000 0.000 0.282 102 T C 0.607 175.319 174.700 0.019 0.000 0.863 102 T CA 0.653 62.760 62.100 0.011 0.000 0.823 102 T CB 0.411 69.284 68.868 0.009 0.000 1.239 102 T HN 1.370 nan 8.240 nan 0.000 0.766 103 G N 2.059 110.873 108.800 0.022 0.000 2.854 103 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.686 103 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.686 103 G C -0.030 174.885 174.900 0.026 0.000 1.202 103 G CA -0.271 44.852 45.100 0.038 0.000 0.878 103 G HN 1.278 nan 8.290 nan 0.000 0.583 104 I N 0.677 121.251 120.570 0.007 0.000 7.277 104 I HA -0.239 3.931 4.170 -0.000 0.000 0.126 104 I C 0.713 176.821 176.117 -0.016 0.000 1.720 104 I CA 1.038 62.327 61.300 -0.018 0.000 2.268 104 I CB -0.437 37.548 38.000 -0.024 0.000 3.404 104 I HN 1.009 nan 8.210 nan 0.000 0.234 105 I N 4.500 125.058 120.570 -0.020 0.000 2.312 105 I HA 0.910 5.080 4.170 -0.000 0.000 0.290 105 I C 0.210 176.309 176.117 -0.031 0.000 1.008 105 I CA 0.237 61.526 61.300 -0.018 0.000 1.226 105 I CB 1.401 39.395 38.000 -0.009 0.000 1.371 105 I HN 0.446 nan 8.210 nan 0.000 0.468 106 A N 4.122 126.923 122.820 -0.032 0.000 2.410 106 A HA 0.737 5.057 4.320 -0.000 0.000 0.300 106 A C -0.466 177.096 177.584 -0.036 0.000 1.077 106 A CA -0.305 51.706 52.037 -0.042 0.000 0.610 106 A CB 0.125 19.090 19.000 -0.058 0.000 1.371 106 A HN 0.995 nan 8.150 nan 0.000 0.510 107 G N -0.247 108.528 108.800 -0.041 0.000 2.444 107 G HA2 0.587 4.547 3.960 -0.000 0.000 0.268 107 G HA3 0.587 4.547 3.960 -0.000 0.000 0.268 107 G C 0.646 175.527 174.900 -0.030 0.000 1.203 107 G CA 0.321 45.402 45.100 -0.032 0.000 0.835 107 G HN 1.718 nan 8.290 nan 0.000 0.543 108 G N -0.543 108.244 108.800 -0.021 0.000 2.568 108 G HA2 0.521 4.481 3.960 -0.000 0.000 0.231 108 G HA3 0.521 4.481 3.960 -0.000 0.000 0.231 108 G C 0.763 175.649 174.900 -0.024 0.000 1.261 108 G CA 1.043 46.132 45.100 -0.018 0.000 0.855 108 G HN 2.259 nan 8.290 nan 0.000 0.576 109 A N 2.061 124.867 122.820 -0.024 0.000 2.348 109 A HA 0.197 4.517 4.320 -0.000 0.000 0.653 109 A C 1.267 178.821 177.584 -0.051 0.000 0.215 109 A CA 1.200 53.216 52.037 -0.036 0.000 0.165 109 A CB -1.876 17.102 19.000 -0.036 0.000 3.786 109 A HN 2.901 nan 8.150 nan 0.000 0.522 110 M N -0.325 119.240 119.600 -0.059 0.000 2.875 110 M HA -0.308 4.172 4.480 -0.000 0.000 0.178 110 M C 0.533 176.795 176.300 -0.065 0.000 0.644 110 M CA 2.717 57.976 55.300 -0.069 0.000 0.665 110 M CB -1.693 30.860 32.600 -0.078 0.000 2.406 110 M HN 1.329 nan 8.290 nan 0.000 0.333 111 R N 0.116 120.586 120.500 -0.050 0.000 2.373 111 R HA 0.527 4.867 4.340 -0.000 0.000 0.221 111 R C 1.778 178.055 176.300 -0.039 0.000 0.893 111 R CA 0.856 56.928 56.100 -0.046 0.000 1.049 111 R CB 0.273 30.553 30.300 -0.033 0.000 1.119 111 R HN 0.569 nan 8.270 nan 0.000 0.535 112 A N 0.466 123.267 122.820 -0.033 0.000 1.878 112 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 112 A C 1.879 179.446 177.584 -0.028 0.000 1.310 112 A CA 0.848 52.873 52.037 -0.021 0.000 0.612 112 A CB -1.074 17.922 19.000 -0.008 0.000 0.989 112 A HN 0.155 nan 8.150 nan 0.000 0.472 113 V N -0.405 119.492 119.914 -0.028 0.000 2.453 113 V HA -0.230 3.889 4.120 -0.000 0.000 0.252 113 V C 2.172 178.234 176.094 -0.053 0.000 1.068 113 V CA 2.627 64.911 62.300 -0.027 0.000 1.070 113 V CB -0.664 31.139 31.823 -0.032 0.000 0.664 113 V HN 0.380 nan 8.190 nan 0.000 0.461 114 L N 0.445 121.625 121.223 -0.073 0.000 2.044 114 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 114 L C 2.678 179.460 176.870 -0.147 0.000 1.075 114 L CA 2.468 57.244 54.840 -0.107 0.000 0.747 114 L CB -0.877 41.118 42.059 -0.106 0.000 0.903 114 L HN 0.567 nan 8.230 nan 0.000 0.435 115 E N -0.350 119.779 120.200 -0.119 0.000 2.017 115 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 115 E C 2.219 178.749 176.600 -0.116 0.000 0.997 115 E CA 2.288 58.607 56.400 -0.135 0.000 0.804 115 E CB -0.254 29.420 29.700 -0.044 0.000 0.757 115 E HN 0.380 nan 8.360 nan 0.000 0.448 116 V N -0.152 119.729 119.914 -0.054 0.000 2.407 116 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 116 V C 2.447 178.517 176.094 -0.039 0.000 1.055 116 V CA 2.096 64.382 62.300 -0.025 0.000 1.049 116 V CB -1.090 30.730 31.823 -0.005 0.000 0.662 116 V HN 0.321 nan 8.190 nan 0.000 0.455 117 A N 0.486 123.269 122.820 -0.061 0.000 2.032 117 A HA 0.161 4.481 4.320 -0.000 0.000 0.221 117 A C 2.369 179.905 177.584 -0.080 0.000 1.165 117 A CA 2.202 54.202 52.037 -0.062 0.000 0.645 117 A CB -1.247 17.709 19.000 -0.073 0.000 0.807 117 A HN 2.016 nan 8.150 nan 0.000 0.453 118 G N -2.145 106.566 108.800 -0.148 0.000 2.159 118 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.227 118 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.227 118 G C 0.394 175.130 174.900 -0.273 0.000 0.986 118 G CA 0.504 45.513 45.100 -0.152 0.000 0.651 118 G HN 1.822 nan 8.290 nan 0.000 0.523 119 V N -1.658 118.065 119.914 -0.319 0.000 2.555 119 V HA 0.721 4.841 4.120 -0.000 0.000 0.286 119 V C 0.153 176.003 176.094 -0.407 0.000 1.044 119 V CA -0.356 61.796 62.300 -0.248 0.000 1.026 119 V CB 0.863 32.582 31.823 -0.173 0.000 0.981 119 V HN 0.348 nan 8.190 nan 0.000 0.480 120 H N 4.645 123.697 119.070 -0.031 0.000 2.569 120 H HA 0.441 4.997 4.556 -0.000 0.000 0.247 120 H C 0.425 175.737 175.328 -0.026 0.000 1.346 120 H CA 0.255 56.288 56.048 -0.026 0.000 1.502 120 H CB 0.564 30.314 29.762 -0.019 0.000 1.512 120 H HN 1.090 nan 8.280 nan 0.000 0.502 121 N N -0.899 117.829 118.700 0.047 0.000 2.505 121 N HA -0.124 4.616 4.740 -0.000 0.000 0.300 121 N C -0.335 175.168 175.510 -0.012 0.000 0.797 121 N CA 0.217 53.280 53.050 0.022 0.000 1.111 121 N CB 0.319 38.815 38.487 0.014 0.000 2.337 121 N HN 0.098 nan 8.380 nan 0.000 1.254 122 V N 1.303 121.192 119.914 -0.042 0.000 3.083 122 V HA 0.256 4.375 4.120 -0.000 0.000 0.303 122 V C 0.127 176.186 176.094 -0.058 0.000 1.151 122 V CA -0.357 61.903 62.300 -0.067 0.000 1.275 122 V CB -0.143 31.615 31.823 -0.108 0.000 0.950 122 V HN 0.276 nan 8.190 nan 0.000 0.506 123 L N 3.338 124.526 121.223 -0.059 0.000 2.322 123 L HA 0.948 5.288 4.340 -0.000 0.000 0.279 123 L C 0.276 177.098 176.870 -0.080 0.000 1.036 123 L CA -0.055 54.758 54.840 -0.044 0.000 0.807 123 L CB 0.971 43.026 42.059 -0.005 0.000 1.226 123 L HN 1.097 nan 8.230 nan 0.000 0.433 124 A N 2.241 125.020 122.820 -0.068 0.000 2.479 124 A HA 0.952 5.272 4.320 -0.000 0.000 0.296 124 A C -0.987 176.565 177.584 -0.053 0.000 1.121 124 A CA -0.677 51.306 52.037 -0.089 0.000 0.743 124 A CB 1.945 20.880 19.000 -0.109 0.000 1.323 124 A HN 0.750 nan 8.150 nan 0.000 0.415 125 K N -0.033 120.330 120.400 -0.061 0.000 2.542 125 K HA 0.677 4.996 4.320 -0.000 0.000 0.259 125 K C -1.368 175.074 176.600 -0.264 0.000 0.932 125 K CA -0.290 55.889 56.287 -0.179 0.000 0.820 125 K CB 2.079 34.415 32.500 -0.274 0.000 1.345 125 K HN 1.254 nan 8.250 nan 0.000 0.432 126 A N 3.916 126.572 122.820 -0.273 0.000 2.258 126 A HA 0.514 4.834 4.320 -0.000 0.000 0.316 126 A C -1.503 175.959 177.584 -0.204 0.000 1.279 126 A CA -0.479 51.449 52.037 -0.181 0.000 0.876 126 A CB -0.003 18.945 19.000 -0.086 0.000 1.170 126 A HN 0.652 nan 8.150 nan 0.000 0.520 127 Y N 1.577 121.901 120.300 0.039 0.000 2.488 127 Y HA 0.585 5.135 4.550 -0.000 0.000 0.325 127 Y C 1.306 177.216 175.900 0.016 0.000 1.204 127 Y CA 0.413 58.527 58.100 0.022 0.000 1.229 127 Y CB 1.832 40.301 38.460 0.016 0.000 1.274 127 Y HN 1.252 nan 8.280 nan 0.000 0.493 128 G N 0.630 109.549 108.800 0.198 0.000 2.512 128 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.240 128 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.240 128 G C -0.360 174.582 174.900 0.070 0.000 1.246 128 G CA -0.347 44.814 45.100 0.101 0.000 0.919 128 G HN 0.818 nan 8.290 nan 0.000 0.577 129 S N -0.632 115.097 115.700 0.048 0.000 2.549 129 S HA 0.446 4.916 4.470 -0.000 0.000 0.283 129 S C 1.321 175.938 174.600 0.028 0.000 1.320 129 S CA 1.323 59.543 58.200 0.033 0.000 1.058 129 S CB 1.014 64.229 63.200 0.026 0.000 0.882 129 S HN 1.610 nan 8.310 nan 0.000 0.498 130 T N 4.184 118.750 114.554 0.020 0.000 3.312 130 T HA 0.155 4.505 4.350 -0.000 0.000 0.251 130 T C 0.385 175.086 174.700 0.001 0.000 1.012 130 T CA -0.458 61.647 62.100 0.008 0.000 0.925 130 T CB -0.982 67.891 68.868 0.008 0.000 1.049 130 T HN 0.598 nan 8.240 nan 0.000 0.583 131 N N 3.028 121.730 118.700 0.003 0.000 2.416 131 N HA 0.116 4.856 4.740 -0.000 0.000 0.265 131 N C -1.378 174.120 175.510 -0.020 0.000 1.195 131 N CA -1.959 51.090 53.050 -0.001 0.000 0.943 131 N CB 1.690 40.179 38.487 0.005 0.000 1.115 131 N HN 0.191 nan 8.380 nan 0.000 0.481 132 P HA -0.184 nan 4.420 nan 0.000 0.213 132 P C 1.461 178.712 177.300 -0.083 0.000 1.170 132 P CA 1.252 64.330 63.100 -0.036 0.000 0.902 132 P CB 0.201 31.901 31.700 0.000 0.000 0.789 133 I N -0.075 120.457 120.570 -0.064 0.000 2.462 133 I HA -0.260 3.910 4.170 -0.000 0.000 0.259 133 I C 1.875 177.847 176.117 -0.240 0.000 1.156 133 I CA 1.615 62.835 61.300 -0.134 0.000 1.417 133 I CB -0.924 36.998 38.000 -0.130 0.000 1.088 133 I HN 0.011 nan 8.210 nan 0.000 0.442 134 N N -0.958 117.647 118.700 -0.158 0.000 2.454 134 N HA 0.039 4.779 4.740 -0.000 0.000 0.177 134 N C 1.883 177.297 175.510 -0.160 0.000 1.049 134 N CA 0.942 53.902 53.050 -0.150 0.000 0.887 134 N CB -0.467 38.048 38.487 0.048 0.000 1.095 134 N HN 0.317 nan 8.380 nan 0.000 0.446 135 V N 1.187 121.031 119.914 -0.117 0.000 2.270 135 V HA 0.027 4.147 4.120 -0.000 0.000 0.245 135 V C 0.994 176.988 176.094 -0.166 0.000 1.043 135 V CA 1.044 63.283 62.300 -0.100 0.000 1.014 135 V CB -0.345 31.439 31.823 -0.066 0.000 0.645 135 V HN 0.061 nan 8.190 nan 0.000 0.447 136 V N 2.937 122.725 119.914 -0.210 0.000 2.359 136 V HA 0.434 4.554 4.120 -0.000 0.000 0.248 136 V C 0.769 176.535 176.094 -0.547 0.000 1.091 136 V CA 1.260 63.390 62.300 -0.283 0.000 1.103 136 V CB -0.414 31.279 31.823 -0.216 0.000 1.176 136 V HN 0.828 nan 8.190 nan 0.000 0.488 137 R N 3.587 123.813 120.500 -0.457 0.000 1.480 137 R HA -0.005 4.335 4.340 -0.000 0.000 0.033 137 R C 1.597 177.725 176.300 -0.287 0.000 0.819 137 R CA 0.955 56.719 56.100 -0.559 0.000 3.549 137 R CB -1.266 28.552 30.300 -0.804 0.000 0.704 137 R HN 0.615 nan 8.270 nan 0.000 0.583 138 A N 0.588 123.292 122.820 -0.193 0.000 1.968 138 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 138 A C 1.998 179.553 177.584 -0.048 0.000 1.169 138 A CA 2.122 54.130 52.037 -0.049 0.000 0.638 138 A CB -0.696 18.306 19.000 0.003 0.000 0.812 138 A HN 0.678 nan 8.150 nan 0.000 0.446 139 T N -1.927 112.576 114.554 -0.086 0.000 2.809 139 T HA -0.065 4.285 4.350 -0.000 0.000 0.260 139 T C 1.726 176.389 174.700 -0.062 0.000 1.039 139 T CA 1.279 63.335 62.100 -0.074 0.000 1.141 139 T CB -0.497 68.318 68.868 -0.089 0.000 0.869 139 T HN 0.077 nan 8.240 nan 0.000 0.437 140 I N 2.919 123.446 120.570 -0.072 0.000 2.068 140 I HA -0.180 3.990 4.170 -0.000 0.000 0.238 140 I C 2.221 178.336 176.117 -0.004 0.000 1.046 140 I CA 1.734 63.020 61.300 -0.023 0.000 1.306 140 I CB -0.849 37.162 38.000 0.017 0.000 1.023 140 I HN 0.244 nan 8.210 nan 0.000 0.399 141 D N -0.255 120.142 120.400 -0.005 0.000 2.389 141 D HA -0.097 4.542 4.640 -0.000 0.000 0.221 141 D C 2.110 178.422 176.300 0.020 0.000 0.974 141 D CA 1.074 55.088 54.000 0.024 0.000 0.923 141 D CB -0.210 40.617 40.800 0.045 0.000 0.892 141 D HN 0.459 nan 8.370 nan 0.000 0.518 142 G N -0.603 108.196 108.800 -0.002 0.000 2.459 142 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.213 142 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.213 142 G C 1.450 176.340 174.900 -0.016 0.000 1.155 142 G CA -0.032 45.065 45.100 -0.005 0.000 0.811 142 G HN 0.242 nan 8.290 nan 0.000 0.534 143 L N 0.068 121.275 121.223 -0.027 0.000 2.131 143 L HA 0.097 4.437 4.340 -0.000 0.000 0.206 143 L C 2.599 179.465 176.870 -0.006 0.000 1.087 143 L CA 0.893 55.712 54.840 -0.034 0.000 0.767 143 L CB -0.463 41.571 42.059 -0.042 0.000 0.917 143 L HN 0.216 nan 8.230 nan 0.000 0.441 144 E N 1.772 121.977 120.200 0.008 0.000 2.048 144 E HA -0.301 4.049 4.350 -0.000 0.000 0.202 144 E C 1.739 178.355 176.600 0.028 0.000 1.021 144 E CA 2.122 58.535 56.400 0.021 0.000 0.825 144 E CB -0.228 29.491 29.700 0.032 0.000 0.756 144 E HN 0.626 nan 8.360 nan 0.000 0.454 145 N N 1.261 119.982 118.700 0.035 0.000 2.550 145 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 145 N C 1.250 176.798 175.510 0.064 0.000 1.110 145 N CA 0.359 53.437 53.050 0.046 0.000 0.912 145 N CB -0.596 37.920 38.487 0.049 0.000 0.968 145 N HN 0.286 nan 8.380 nan 0.000 0.448 146 M N 1.491 121.127 119.600 0.060 0.000 2.238 146 M HA 0.127 4.607 4.480 -0.000 0.000 0.347 146 M C -1.068 175.296 176.300 0.106 0.000 1.173 146 M CA -0.335 55.026 55.300 0.102 0.000 1.147 146 M CB 0.568 33.167 32.600 -0.002 0.000 1.547 146 M HN -0.036 nan 8.290 nan 0.000 0.455 147 N N 2.068 120.877 118.700 0.182 0.000 2.459 147 N HA 0.363 5.103 4.740 -0.000 0.000 0.288 147 N C -1.070 174.499 175.510 0.099 0.000 1.186 147 N CA -0.885 52.230 53.050 0.108 0.000 0.917 147 N CB 1.159 39.689 38.487 0.071 0.000 1.219 147 N HN 0.705 nan 8.380 nan 0.000 0.525 148 S N -0.223 115.512 115.700 0.057 0.000 2.711 148 S HA 0.044 4.514 4.470 -0.000 0.000 0.335 148 S C -1.481 173.146 174.600 0.046 0.000 1.175 148 S CA -0.701 57.525 58.200 0.043 0.000 1.372 148 S CB -0.311 62.906 63.200 0.028 0.000 1.337 148 S HN 0.535 nan 8.310 nan 0.000 0.572 149 P HA -0.195 nan 4.420 nan 0.000 0.212 149 P C 1.159 178.481 177.300 0.036 0.000 1.180 149 P CA 1.424 64.560 63.100 0.060 0.000 0.906 149 P CB -0.045 31.695 31.700 0.066 0.000 0.782 150 E N -0.572 119.645 120.200 0.028 0.000 2.512 150 E HA 0.021 4.371 4.350 -0.000 0.000 0.195 150 E C 0.788 177.398 176.600 0.017 0.000 1.083 150 E CA 0.427 56.839 56.400 0.020 0.000 0.873 150 E CB -0.416 29.293 29.700 0.016 0.000 0.897 150 E HN 0.257 nan 8.360 nan 0.000 0.514 151 M N 0.814 120.425 119.600 0.019 0.000 3.039 151 M HA 0.089 4.569 4.480 -0.000 0.000 0.442 151 M C 1.233 177.542 176.300 0.016 0.000 1.408 151 M CA 0.026 55.336 55.300 0.015 0.000 0.804 151 M CB 0.667 33.276 32.600 0.015 0.000 1.471 151 M HN 0.050 nan 8.290 nan 0.000 0.516 152 V N -1.413 118.511 119.914 0.016 0.000 2.626 152 V HA -0.012 4.107 4.120 -0.000 0.000 0.252 152 V C 2.474 178.573 176.094 0.008 0.000 1.067 152 V CA 1.687 63.995 62.300 0.013 0.000 1.081 152 V CB -1.439 30.390 31.823 0.011 0.000 0.686 152 V HN 0.410 nan 8.190 nan 0.000 0.468 153 A N 1.077 123.902 122.820 0.008 0.000 1.971 153 A HA -0.172 4.148 4.320 -0.000 0.000 0.222 153 A C 2.486 180.073 177.584 0.006 0.000 1.182 153 A CA 2.991 55.032 52.037 0.006 0.000 0.649 153 A CB -1.223 17.781 19.000 0.006 0.000 0.818 153 A HN 1.203 nan 8.150 nan 0.000 0.458 154 A N 0.670 123.494 122.820 0.007 0.000 2.648 154 A HA -0.402 3.918 4.320 -0.000 0.000 0.237 154 A C 1.887 179.474 177.584 0.005 0.000 1.571 154 A CA 3.427 55.468 52.037 0.007 0.000 1.044 154 A CB -0.978 18.027 19.000 0.009 0.000 0.632 154 A HN 0.697 nan 8.150 nan 0.000 0.501 155 K N 0.138 120.540 120.400 0.004 0.000 2.155 155 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 155 K C 1.507 178.107 176.600 0.001 0.000 1.052 155 K CA 0.938 57.226 56.287 0.002 0.000 0.948 155 K CB -0.320 32.181 32.500 0.001 0.000 0.728 155 K HN 0.459 nan 8.250 nan 0.000 0.448 156 R N 0.258 120.758 120.500 0.001 0.000 3.372 156 R HA 0.003 4.343 4.340 -0.000 0.000 0.245 156 R C 1.634 177.935 176.300 0.001 0.000 1.061 156 R CA 1.286 57.386 56.100 0.000 0.000 1.113 156 R CB -0.941 29.360 30.300 0.001 0.000 0.921 156 R HN 0.442 nan 8.270 nan 0.000 0.485 157 G N 0.610 109.411 108.800 0.002 0.000 4.475 157 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.240 157 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.240 157 G C 0.277 175.178 174.900 0.002 0.000 1.662 157 G CA 1.642 46.743 45.100 0.002 0.000 1.658 157 G HN 0.685 nan 8.290 nan 0.000 0.824 158 K N 0.000 120.401 120.400 0.002 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.288 56.287 0.002 0.000 0.838 158 K CB 0.000 32.501 32.500 0.002 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543