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 1tlm_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGESKCPLMV KVLDAVRGSP AINVAVHVFR KAADDTWEPF ASGKTSESGE DATA SEQUENCE LHGLTTEEQF VEGIYKVEID TKSYWKALGI SPFHEHAEVV FTANDSGPRR DATA SEQUENCE YTIAALLSPY SYSTTAVVTN PKE 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.672 174.700 -0.047 0.000 1.109 5 T CA 0.000 62.071 62.100 -0.049 0.000 1.349 5 T CB 0.000 68.822 68.868 -0.077 0.000 0.612 6 G N -0.103 108.673 108.800 -0.041 0.000 2.975 6 G HA2 0.429 4.387 3.960 -0.003 0.000 0.159 6 G HA3 0.429 4.387 3.960 -0.003 0.000 0.159 6 G C 0.561 175.432 174.900 -0.048 0.000 1.525 6 G CA 0.754 45.834 45.100 -0.034 0.000 1.075 6 G HN 0.849 nan 8.290 nan 0.000 0.574 7 E N -1.529 118.649 120.200 -0.037 0.000 2.099 7 E HA 0.090 4.438 4.350 -0.003 0.000 0.191 7 E C 1.070 177.645 176.600 -0.041 0.000 0.962 7 E CA 1.047 57.423 56.400 -0.040 0.000 0.826 7 E CB 0.342 30.026 29.700 -0.025 0.000 0.788 7 E HN 0.448 nan 8.360 nan 0.000 0.461 8 S N -0.842 114.845 115.700 -0.021 0.000 2.703 8 S HA 0.180 4.648 4.470 -0.003 0.000 0.188 8 S C -0.404 174.202 174.600 0.010 0.000 0.797 8 S CA -0.648 57.551 58.200 -0.002 0.000 0.888 8 S CB -0.350 62.854 63.200 0.007 0.000 1.605 8 S HN 0.049 nan 8.310 nan 0.000 0.553 9 K N 1.190 121.595 120.400 0.008 0.000 2.969 9 K HA 0.386 4.704 4.320 -0.003 0.000 0.222 9 K C -0.482 176.135 176.600 0.029 0.000 1.172 9 K CA -0.262 56.035 56.287 0.016 0.000 1.192 9 K CB 0.090 32.597 32.500 0.012 0.000 1.111 9 K HN 0.536 nan 8.250 nan 0.000 0.457 10 C N 1.883 121.206 119.300 0.037 0.000 2.593 10 C HA 0.136 4.595 4.460 -0.003 0.000 0.409 10 C C -0.615 174.402 174.990 0.046 0.000 1.304 10 C CA -1.678 57.364 59.018 0.040 0.000 2.007 10 C CB 0.806 28.581 27.740 0.058 0.000 2.614 10 C HN 0.503 nan 8.230 nan 0.000 0.585 11 P HA -0.027 nan 4.420 nan 0.000 0.220 11 P C -0.154 177.170 177.300 0.040 0.000 1.148 11 P CA 1.051 64.226 63.100 0.125 0.000 0.803 11 P CB 0.215 32.052 31.700 0.228 0.000 0.782 12 L N -0.725 120.436 121.223 -0.104 0.000 2.516 12 L HA 0.598 4.936 4.340 -0.003 0.000 0.267 12 L C -1.193 175.624 176.870 -0.088 0.000 0.957 12 L CA -0.786 53.972 54.840 -0.137 0.000 0.860 12 L CB 1.979 43.780 42.059 -0.430 0.000 1.265 12 L HN -0.220 nan 8.230 nan 0.000 0.403 13 M N 5.260 124.828 119.600 -0.053 0.000 2.501 13 M HA 0.701 5.179 4.480 -0.003 0.000 0.293 13 M C -1.951 174.285 176.300 -0.107 0.000 1.192 13 M CA -0.587 54.655 55.300 -0.098 0.000 0.886 13 M CB 2.325 34.891 32.600 -0.057 0.000 1.710 13 M HN 0.405 nan 8.290 nan 0.000 0.457 14 V N 3.673 123.494 119.914 -0.155 0.000 2.680 14 V HA 0.606 4.724 4.120 -0.003 0.000 0.309 14 V C -0.804 175.197 176.094 -0.155 0.000 1.052 14 V CA -0.805 61.416 62.300 -0.132 0.000 0.908 14 V CB 2.150 33.900 31.823 -0.122 0.000 1.001 14 V HN 0.854 nan 8.190 nan 0.000 0.431 15 K N 3.082 123.411 120.400 -0.119 0.000 2.541 15 K HA 0.734 5.053 4.320 -0.003 0.000 0.250 15 K C -1.958 174.579 176.600 -0.104 0.000 0.950 15 K CA -0.425 55.797 56.287 -0.109 0.000 0.805 15 K CB 2.104 34.559 32.500 -0.075 0.000 1.166 15 K HN 0.493 nan 8.250 nan 0.000 0.430 16 V N 5.772 125.610 119.914 -0.128 0.000 2.448 16 V HA 0.494 4.612 4.120 -0.003 0.000 0.295 16 V C -0.362 175.645 176.094 -0.146 0.000 1.025 16 V CA -0.851 61.356 62.300 -0.155 0.000 0.859 16 V CB 1.349 33.035 31.823 -0.229 0.000 0.988 16 V HN 0.686 nan 8.190 nan 0.000 0.431 17 L N 2.973 124.133 121.223 -0.105 0.000 2.333 17 L HA 0.651 4.990 4.340 -0.003 0.000 0.269 17 L C -0.674 176.169 176.870 -0.046 0.000 1.010 17 L CA -0.641 54.162 54.840 -0.062 0.000 0.818 17 L CB 2.233 44.285 42.059 -0.011 0.000 1.306 17 L HN 0.545 nan 8.230 nan 0.000 0.430 18 D N 0.958 121.362 120.400 0.007 0.000 2.427 18 D HA 0.356 4.995 4.640 -0.003 0.000 0.226 18 D C 0.465 176.876 176.300 0.185 0.000 1.076 18 D CA -0.320 53.756 54.000 0.126 0.000 0.849 18 D CB 2.143 43.025 40.800 0.136 0.000 1.052 18 D HN 0.602 nan 8.370 nan 0.000 0.515 19 A N 3.308 126.276 122.820 0.246 0.000 2.119 19 A HA -0.019 4.299 4.320 -0.003 0.000 0.217 19 A C 1.968 179.674 177.584 0.204 0.000 1.153 19 A CA 0.639 52.792 52.037 0.194 0.000 0.692 19 A CB 0.072 19.174 19.000 0.170 0.000 0.799 19 A HN 0.488 nan 8.150 nan 0.000 0.458 20 V N -0.820 119.266 119.914 0.287 0.000 2.535 20 V HA -0.069 4.049 4.120 -0.003 0.000 0.246 20 V C 2.323 178.527 176.094 0.183 0.000 1.045 20 V CA 1.875 64.316 62.300 0.235 0.000 1.058 20 V CB -0.505 31.511 31.823 0.322 0.000 0.689 20 V HN 0.526 nan 8.190 nan 0.000 0.461 21 R N -0.530 120.083 120.500 0.188 0.000 2.404 21 R HA 0.336 4.674 4.340 -0.003 0.000 0.237 21 R C 1.278 177.637 176.300 0.098 0.000 0.907 21 R CA 0.598 56.776 56.100 0.130 0.000 1.063 21 R CB 0.788 31.167 30.300 0.132 0.000 1.134 21 R HN 0.474 nan 8.270 nan 0.000 0.529 22 G N 1.843 110.705 108.800 0.102 0.000 2.314 22 G HA2 -0.290 3.669 3.960 -0.003 0.000 0.292 22 G HA3 -0.290 3.669 3.960 -0.003 0.000 0.292 22 G C -0.186 174.749 174.900 0.059 0.000 1.059 22 G CA 0.618 45.762 45.100 0.074 0.000 0.982 22 G HN 0.416 nan 8.290 nan 0.000 0.505 23 S N -1.280 114.458 115.700 0.064 0.000 2.651 23 S HA 0.908 5.376 4.470 -0.003 0.000 0.279 23 S C -2.912 171.704 174.600 0.026 0.000 1.148 23 S CA -1.417 56.810 58.200 0.045 0.000 0.837 23 S CB 3.211 66.444 63.200 0.056 0.000 1.138 23 S HN 0.193 nan 8.310 nan 0.000 0.478 24 P HA 0.360 nan 4.420 nan 0.000 0.272 24 P C -1.012 176.260 177.300 -0.047 0.000 1.223 24 P CA -0.209 62.874 63.100 -0.027 0.000 0.784 24 P CB 0.323 32.011 31.700 -0.019 0.000 0.923 25 A N 3.965 126.699 122.820 -0.143 0.000 2.444 25 A HA 0.409 4.728 4.320 -0.003 0.000 0.332 25 A C 0.121 177.579 177.584 -0.209 0.000 1.430 25 A CA -0.685 51.160 52.037 -0.320 0.000 0.975 25 A CB -0.674 17.876 19.000 -0.750 0.000 1.147 25 A HN 0.640 nan 8.150 nan 0.000 0.524 26 I N 1.752 122.304 120.570 -0.029 0.000 2.440 26 I HA 0.287 4.456 4.170 -0.003 0.000 0.294 26 I C 0.109 176.242 176.117 0.026 0.000 0.995 26 I CA -0.172 61.124 61.300 -0.007 0.000 1.306 26 I CB 0.671 38.683 38.000 0.020 0.000 1.407 26 I HN 0.908 nan 8.210 nan 0.000 0.501 27 N N 3.091 121.785 118.700 -0.010 0.000 2.815 27 N HA -0.142 4.596 4.740 -0.003 0.000 0.249 27 N C -1.081 174.426 175.510 -0.005 0.000 1.114 27 N CA 0.438 53.487 53.050 -0.002 0.000 0.717 27 N CB -1.004 37.495 38.487 0.021 0.000 1.074 27 N HN 0.271 nan 8.380 nan 0.000 0.555 28 V N 0.651 120.529 119.914 -0.061 0.000 2.488 28 V HA 0.583 4.701 4.120 -0.003 0.000 0.277 28 V C 0.955 177.006 176.094 -0.072 0.000 1.046 28 V CA -0.267 61.980 62.300 -0.088 0.000 0.986 28 V CB 1.246 32.930 31.823 -0.232 0.000 0.989 28 V HN 0.341 nan 8.190 nan 0.000 0.475 29 A N 5.669 128.472 122.820 -0.029 0.000 2.409 29 A HA 0.623 4.941 4.320 -0.003 0.000 0.262 29 A C -0.377 177.188 177.584 -0.030 0.000 1.113 29 A CA -0.206 51.813 52.037 -0.029 0.000 0.790 29 A CB 0.415 19.456 19.000 0.069 0.000 1.046 29 A HN 0.707 nan 8.150 nan 0.000 0.496 30 V N 3.815 123.649 119.914 -0.133 0.000 2.588 30 V HA 0.398 4.516 4.120 -0.003 0.000 0.304 30 V C -0.984 174.961 176.094 -0.249 0.000 1.042 30 V CA -0.549 61.688 62.300 -0.104 0.000 0.877 30 V CB 1.608 33.361 31.823 -0.117 0.000 0.996 30 V HN 0.980 nan 8.190 nan 0.000 0.425 31 H N 2.060 121.076 119.070 -0.091 0.000 2.547 31 H HA 0.733 5.287 4.556 -0.003 0.000 0.342 31 H C -0.652 174.528 175.328 -0.246 0.000 1.048 31 H CA -0.537 55.393 56.048 -0.197 0.000 1.204 31 H CB 2.017 31.689 29.762 -0.151 0.000 1.493 31 H HN 0.452 nan 8.280 nan 0.000 0.511 32 V N 4.393 124.151 119.914 -0.259 0.000 2.513 32 V HA 0.450 4.568 4.120 -0.003 0.000 0.299 32 V C -0.697 175.218 176.094 -0.298 0.000 1.035 32 V CA -0.709 61.527 62.300 -0.107 0.000 0.889 32 V CB 0.851 32.737 31.823 0.106 0.000 0.988 32 V HN 0.538 nan 8.190 nan 0.000 0.440 33 F N 2.473 122.510 119.950 0.145 0.000 2.577 33 F HA 0.733 5.258 4.527 -0.004 0.000 0.318 33 F C 0.104 176.019 175.800 0.193 0.000 1.065 33 F CA -0.826 57.290 58.000 0.193 0.000 0.929 33 F CB 1.976 41.029 39.000 0.090 0.000 1.237 33 F HN 0.334 nan 8.300 nan 0.000 0.468 34 R N 1.703 122.404 120.500 0.334 0.000 2.599 34 R HA 0.438 4.776 4.340 -0.003 0.000 0.295 34 R C -1.073 175.234 176.300 0.012 0.000 0.963 34 R CA -0.941 55.067 56.100 -0.153 0.000 0.883 34 R CB 1.580 31.580 30.300 -0.500 0.000 1.171 34 R HN 0.706 nan 8.270 nan 0.000 0.450 35 K N 2.734 122.955 120.400 -0.299 0.000 2.383 35 K HA 0.249 4.568 4.320 -0.003 0.000 0.286 35 K C -0.491 175.879 176.600 -0.382 0.000 1.051 35 K CA 0.005 55.894 56.287 -0.665 0.000 0.974 35 K CB 1.034 32.983 32.500 -0.919 0.000 0.968 35 K HN 0.660 nan 8.250 nan 0.000 0.475 36 A N 3.498 126.149 122.820 -0.283 0.000 2.257 36 A HA 0.482 4.801 4.320 -0.003 0.000 0.290 36 A C 1.236 178.716 177.584 -0.173 0.000 1.201 36 A CA 0.322 52.257 52.037 -0.170 0.000 0.863 36 A CB 0.063 19.012 19.000 -0.084 0.000 1.256 36 A HN 0.915 nan 8.150 nan 0.000 0.506 37 A N -0.534 122.218 122.820 -0.114 0.000 2.042 37 A HA -0.160 4.158 4.320 -0.003 0.000 0.222 37 A C 0.772 178.293 177.584 -0.106 0.000 1.167 37 A CA 2.217 54.194 52.037 -0.099 0.000 0.649 37 A CB -1.011 17.951 19.000 -0.065 0.000 0.809 37 A HN 0.818 nan 8.150 nan 0.000 0.457 38 D N -2.200 118.133 120.400 -0.111 0.000 2.738 38 D HA 0.353 4.991 4.640 -0.003 0.000 0.246 38 D C 0.123 176.334 176.300 -0.148 0.000 1.270 38 D CA 0.144 54.079 54.000 -0.108 0.000 0.833 38 D CB 0.223 40.977 40.800 -0.077 0.000 1.040 38 D HN 0.199 nan 8.370 nan 0.000 0.487 39 D N -0.643 119.633 120.400 -0.208 0.000 3.070 39 D HA -0.208 4.430 4.640 -0.003 0.000 0.220 39 D C -0.547 175.543 176.300 -0.351 0.000 1.176 39 D CA 1.260 55.092 54.000 -0.279 0.000 0.924 39 D CB -1.074 39.613 40.800 -0.189 0.000 1.124 39 D HN 0.371 nan 8.370 nan 0.000 0.411 40 T N -0.759 113.609 114.554 -0.309 0.000 2.867 40 T HA 0.473 4.821 4.350 -0.003 0.000 0.282 40 T C -0.480 174.036 174.700 -0.306 0.000 1.000 40 T CA -0.426 61.523 62.100 -0.253 0.000 1.042 40 T CB 0.489 69.299 68.868 -0.097 0.000 0.973 40 T HN 0.164 nan 8.240 nan 0.000 0.465 41 W N 3.963 125.228 121.300 -0.059 0.000 2.388 41 W HA 0.305 4.965 4.660 0.000 0.000 0.308 41 W C 0.706 177.291 176.519 0.110 0.000 1.263 41 W CA -0.742 56.588 57.345 -0.024 0.000 1.286 41 W CB 0.486 29.831 29.460 -0.192 0.000 1.294 41 W HN 0.499 nan 8.180 nan 0.000 0.493 42 E N 5.004 125.445 120.200 0.402 0.000 2.216 42 E HA 0.235 4.583 4.350 -0.003 0.000 0.279 42 E C -2.213 174.652 176.600 0.441 0.000 0.997 42 E CA -2.097 54.517 56.400 0.357 0.000 0.817 42 E CB 0.828 30.651 29.700 0.205 0.000 1.096 42 E HN -0.017 nan 8.360 nan 0.000 0.393 43 P HA -0.072 nan 4.420 nan 0.000 0.262 43 P C -0.574 176.798 177.300 0.119 0.000 1.182 43 P CA 0.504 63.647 63.100 0.071 0.000 0.761 43 P CB 0.203 31.932 31.700 0.048 0.000 0.795 44 F N 3.358 123.240 119.950 -0.114 0.000 2.549 44 F HA 0.569 5.093 4.527 -0.005 0.000 0.275 44 F C 0.155 175.919 175.800 -0.059 0.000 0.990 44 F CA 0.525 58.518 58.000 -0.012 0.000 1.274 44 F CB 0.397 39.464 39.000 0.111 0.000 1.064 44 F HN 0.377 nan 8.300 nan 0.000 0.715 45 A N -0.423 122.323 122.820 -0.123 0.000 2.610 45 A HA 0.700 5.019 4.320 -0.003 0.000 0.291 45 A C -1.186 176.272 177.584 -0.210 0.000 1.086 45 A CA -0.323 51.584 52.037 -0.216 0.000 0.677 45 A CB 1.118 20.013 19.000 -0.175 0.000 1.278 45 A HN 0.061 nan 8.150 nan 0.000 0.414 46 S N -1.618 113.944 115.700 -0.230 0.000 2.579 46 S HA 0.927 5.396 4.470 -0.003 0.000 0.272 46 S C -0.189 174.253 174.600 -0.265 0.000 1.141 46 S CA 0.205 58.212 58.200 -0.322 0.000 0.843 46 S CB 2.028 65.063 63.200 -0.275 0.000 1.122 46 S HN 2.323 nan 8.310 nan 0.000 0.468 47 G N 1.496 110.117 108.800 -0.299 0.000 2.430 47 G HA2 0.534 4.493 3.960 -0.003 0.000 0.300 47 G HA3 0.534 4.493 3.960 -0.003 0.000 0.300 47 G C -2.289 172.503 174.900 -0.181 0.000 1.330 47 G CA -0.612 44.369 45.100 -0.199 0.000 0.813 47 G HN 0.607 nan 8.290 nan 0.000 0.487 48 K N 0.057 120.380 120.400 -0.128 0.000 2.426 48 K HA 0.636 4.955 4.320 -0.003 0.000 0.251 48 K C 0.008 176.549 176.600 -0.097 0.000 0.941 48 K CA -0.637 55.588 56.287 -0.104 0.000 0.808 48 K CB 2.123 34.579 32.500 -0.073 0.000 1.265 48 K HN 0.820 nan 8.250 nan 0.000 0.432 49 T N -0.646 113.847 114.554 -0.102 0.000 2.919 49 T HA 0.132 4.480 4.350 -0.003 0.000 0.302 49 T C 0.736 175.396 174.700 -0.067 0.000 1.031 49 T CA -0.639 61.398 62.100 -0.105 0.000 1.127 49 T CB 0.953 69.742 68.868 -0.132 0.000 0.952 49 T HN 0.556 nan 8.240 nan 0.000 0.540 50 S N 1.984 117.653 115.700 -0.051 0.000 2.632 50 S HA 0.239 4.707 4.470 -0.003 0.000 0.267 50 S C 1.132 175.722 174.600 -0.016 0.000 1.193 50 S CA -0.792 57.398 58.200 -0.018 0.000 1.003 50 S CB 0.324 63.533 63.200 0.016 0.000 1.073 50 S HN 0.718 nan 8.310 nan 0.000 0.553 51 E N 0.875 121.074 120.200 -0.002 0.000 2.265 51 E HA -0.056 4.292 4.350 -0.003 0.000 0.196 51 E C 1.815 178.416 176.600 0.001 0.000 0.996 51 E CA 1.293 57.694 56.400 0.001 0.000 0.832 51 E CB -0.593 29.110 29.700 0.004 0.000 0.756 51 E HN 0.739 nan 8.360 nan 0.000 0.491 52 S N -1.151 114.552 115.700 0.006 0.000 2.597 52 S HA 0.330 4.798 4.470 -0.003 0.000 0.224 52 S C 1.421 176.013 174.600 -0.014 0.000 0.955 52 S CA 0.338 58.541 58.200 0.006 0.000 0.933 52 S CB 0.287 63.504 63.200 0.028 0.000 0.788 52 S HN 0.240 nan 8.310 nan 0.000 0.488 53 G N 0.557 109.333 108.800 -0.040 0.000 2.155 53 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.257 53 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.257 53 G C -0.254 174.584 174.900 -0.103 0.000 0.983 53 G CA 0.367 45.419 45.100 -0.080 0.000 0.676 53 G HN 0.629 nan 8.290 nan 0.000 0.528 54 E N -0.954 119.187 120.200 -0.099 0.000 2.222 54 E HA 0.761 5.110 4.350 -0.003 0.000 0.267 54 E C -0.373 176.056 176.600 -0.286 0.000 0.963 54 E CA -0.858 55.420 56.400 -0.203 0.000 0.837 54 E CB 2.138 31.710 29.700 -0.213 0.000 1.183 54 E HN 0.151 nan 8.360 nan 0.000 0.403 55 L N 2.932 123.896 121.223 -0.433 0.000 2.406 55 L HA 0.345 4.683 4.340 -0.003 0.000 0.270 55 L C -1.158 175.397 176.870 -0.525 0.000 0.982 55 L CA -0.546 54.075 54.840 -0.365 0.000 0.843 55 L CB 0.700 42.626 42.059 -0.223 0.000 1.225 55 L HN 0.592 nan 8.230 nan 0.000 0.412 56 H N 2.679 121.712 119.070 -0.063 0.000 2.595 56 H HA 0.407 4.962 4.556 -0.003 0.000 0.346 56 H C 0.765 176.052 175.328 -0.069 0.000 1.181 56 H CA 0.079 56.091 56.048 -0.060 0.000 1.242 56 H CB 2.115 31.848 29.762 -0.048 0.000 1.652 56 H HN 0.779 nan 8.280 nan 0.000 0.548 57 G N 1.045 109.879 108.800 0.057 0.000 2.160 57 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.251 57 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.251 57 G C 1.042 175.906 174.900 -0.061 0.000 1.008 57 G CA 0.587 45.684 45.100 -0.005 0.000 0.724 57 G HN 0.545 nan 8.290 nan 0.000 0.514 58 L N -1.199 119.970 121.223 -0.090 0.000 2.056 58 L HA 0.161 4.499 4.340 -0.003 0.000 0.207 58 L C 1.795 178.574 176.870 -0.151 0.000 1.078 58 L CA 1.901 56.666 54.840 -0.124 0.000 0.749 58 L CB -0.248 41.741 42.059 -0.116 0.000 0.901 58 L HN 0.443 nan 8.230 nan 0.000 0.433 59 T N -2.039 112.437 114.554 -0.130 0.000 2.654 59 T HA 0.464 4.813 4.350 -0.003 0.000 0.289 59 T C -0.845 173.831 174.700 -0.039 0.000 1.062 59 T CA -0.196 61.840 62.100 -0.107 0.000 1.041 59 T CB 1.796 70.644 68.868 -0.033 0.000 1.417 59 T HN 0.220 nan 8.240 nan 0.000 0.510 60 T N -1.031 113.545 114.554 0.038 0.000 2.916 60 T HA 0.540 4.889 4.350 -0.003 0.000 0.292 60 T C 0.778 175.578 174.700 0.167 0.000 1.064 60 T CA -0.695 61.449 62.100 0.073 0.000 1.011 60 T CB 1.674 70.576 68.868 0.055 0.000 1.152 60 T HN 0.619 nan 8.240 nan 0.000 0.510 61 E N 0.285 120.578 120.200 0.155 0.000 2.085 61 E HA -0.198 4.151 4.350 -0.003 0.000 0.194 61 E C 1.768 178.485 176.600 0.194 0.000 0.994 61 E CA 1.463 57.983 56.400 0.200 0.000 0.801 61 E CB -0.047 29.732 29.700 0.132 0.000 0.743 61 E HN 0.844 nan 8.360 nan 0.000 0.453 62 E N 1.289 121.574 120.200 0.142 0.000 2.106 62 E HA -0.224 4.124 4.350 -0.003 0.000 0.192 62 E C 2.017 178.712 176.600 0.159 0.000 0.984 62 E CA 1.307 57.780 56.400 0.123 0.000 0.806 62 E CB -0.001 29.750 29.700 0.084 0.000 0.750 62 E HN 0.209 nan 8.360 nan 0.000 0.458 63 Q N -1.196 118.723 119.800 0.197 0.000 2.245 63 Q HA -0.055 4.284 4.340 -0.003 0.000 0.201 63 Q C -0.092 176.191 176.000 0.471 0.000 0.955 63 Q CA 0.236 56.198 55.803 0.265 0.000 0.870 63 Q CB -0.010 28.833 28.738 0.175 0.000 0.945 63 Q HN 0.266 nan 8.270 nan 0.000 0.461 64 F N 2.966 123.072 119.950 0.260 0.000 2.605 64 F HA 0.185 4.710 4.527 -0.003 0.000 0.352 64 F C -0.041 175.851 175.800 0.154 0.000 1.236 64 F CA -1.362 56.771 58.000 0.222 0.000 1.267 64 F CB -0.461 38.621 39.000 0.137 0.000 1.632 64 F HN -0.144 nan 8.300 nan 0.000 0.639 65 V N 1.867 121.865 119.914 0.140 0.000 3.441 65 V HA 0.373 4.492 4.120 -0.003 0.000 0.300 65 V C 0.222 176.267 176.094 -0.081 0.000 1.062 65 V CA -1.021 61.290 62.300 0.019 0.000 1.064 65 V CB 0.582 32.450 31.823 0.075 0.000 1.197 65 V HN 0.549 nan 8.190 nan 0.000 0.451 66 E N 0.908 121.068 120.200 -0.067 0.000 2.415 66 E HA 0.534 4.883 4.350 -0.003 0.000 0.262 66 E C 0.212 176.779 176.600 -0.055 0.000 1.038 66 E CA 0.125 56.483 56.400 -0.070 0.000 0.921 66 E CB 0.467 30.137 29.700 -0.049 0.000 0.950 66 E HN 1.400 nan 8.360 nan 0.000 0.438 67 G N 1.310 110.073 108.800 -0.061 0.000 2.315 67 G HA2 0.283 4.241 3.960 -0.003 0.000 0.294 67 G HA3 0.283 4.241 3.960 -0.003 0.000 0.294 67 G C -1.364 173.398 174.900 -0.231 0.000 1.300 67 G CA -1.096 43.875 45.100 -0.215 0.000 0.843 67 G HN 0.478 nan 8.290 nan 0.000 0.527 68 I N 0.982 121.343 120.570 -0.348 0.000 2.312 68 I HA 0.439 4.607 4.170 -0.003 0.000 0.290 68 I C -0.886 175.049 176.117 -0.303 0.000 1.008 68 I CA -0.540 60.630 61.300 -0.216 0.000 1.226 68 I CB 1.116 39.037 38.000 -0.132 0.000 1.371 68 I HN 0.382 nan 8.210 nan 0.000 0.468 69 Y N 4.968 125.092 120.300 -0.293 0.000 2.509 69 Y HA 0.466 5.014 4.550 -0.002 0.000 0.341 69 Y C 0.021 175.781 175.900 -0.233 0.000 1.038 69 Y CA -0.788 57.150 58.100 -0.270 0.000 1.089 69 Y CB 2.027 40.075 38.460 -0.686 0.000 1.241 69 Y HN 0.391 nan 8.280 nan 0.000 0.468 70 K N 1.918 122.289 120.400 -0.049 0.000 2.413 70 K HA 0.661 4.980 4.320 -0.003 0.000 0.257 70 K C -2.093 174.534 176.600 0.044 0.000 0.946 70 K CA -0.546 55.604 56.287 -0.228 0.000 0.823 70 K CB 1.181 33.100 32.500 -0.968 0.000 1.109 70 K HN 0.512 nan 8.250 nan 0.000 0.427 71 V N 4.310 124.290 119.914 0.110 0.000 2.350 71 V HA 0.255 4.374 4.120 -0.003 0.000 0.276 71 V C -0.344 175.780 176.094 0.049 0.000 1.028 71 V CA -0.575 61.794 62.300 0.115 0.000 0.860 71 V CB 1.141 33.049 31.823 0.142 0.000 0.990 71 V HN 0.817 nan 8.190 nan 0.000 0.453 72 E N 5.504 125.743 120.200 0.064 0.000 2.145 72 E HA 0.535 4.883 4.350 -0.003 0.000 0.270 72 E C -1.259 175.346 176.600 0.008 0.000 0.906 72 E CA -0.622 55.772 56.400 -0.010 0.000 0.761 72 E CB 1.436 31.113 29.700 -0.040 0.000 1.116 72 E HN 0.636 nan 8.360 nan 0.000 0.408 73 I N 3.461 124.013 120.570 -0.031 0.000 2.377 73 I HA 0.124 4.292 4.170 -0.003 0.000 0.293 73 I C -0.135 175.985 176.117 0.005 0.000 0.987 73 I CA -0.729 60.550 61.300 -0.035 0.000 1.185 73 I CB 1.435 39.366 38.000 -0.114 0.000 1.341 73 I HN 0.489 nan 8.210 nan 0.000 0.455 74 D N 4.587 125.008 120.400 0.034 0.000 2.517 74 D HA 0.037 4.676 4.640 -0.003 0.000 0.220 74 D C 1.400 177.734 176.300 0.056 0.000 1.158 74 D CA -0.215 53.828 54.000 0.072 0.000 0.992 74 D CB 0.649 41.503 40.800 0.090 0.000 1.058 74 D HN 0.672 nan 8.370 nan 0.000 0.516 75 T N 0.306 114.897 114.554 0.063 0.000 2.867 75 T HA -0.173 4.175 4.350 -0.003 0.000 0.268 75 T C 1.770 176.602 174.700 0.219 0.000 1.057 75 T CA 0.900 63.052 62.100 0.087 0.000 1.136 75 T CB -0.032 68.911 68.868 0.125 0.000 0.874 75 T HN 0.302 nan 8.240 nan 0.000 0.466 76 K N 1.052 121.582 120.400 0.218 0.000 2.057 76 K HA -0.059 4.260 4.320 -0.003 0.000 0.207 76 K C 2.543 179.246 176.600 0.173 0.000 1.049 76 K CA 1.443 57.864 56.287 0.224 0.000 0.931 76 K CB -0.332 32.251 32.500 0.137 0.000 0.714 76 K HN 0.338 nan 8.250 nan 0.000 0.440 77 S N 0.074 115.846 115.700 0.120 0.000 2.382 77 S HA -0.177 4.291 4.470 -0.003 0.000 0.228 77 S C 1.569 176.209 174.600 0.066 0.000 1.027 77 S CA 1.290 59.540 58.200 0.084 0.000 0.991 77 S CB -0.478 62.763 63.200 0.069 0.000 0.823 77 S HN 0.435 nan 8.310 nan 0.000 0.469 78 Y N 0.936 121.183 120.300 -0.088 0.000 2.114 78 Y HA -0.201 4.348 4.550 -0.003 0.000 0.284 78 Y C 1.910 177.674 175.900 -0.227 0.000 1.143 78 Y CA 1.435 59.395 58.100 -0.233 0.000 1.135 78 Y CB -0.623 37.579 38.460 -0.430 0.000 0.980 78 Y HN 0.279 nan 8.280 nan 0.000 0.499 79 W N 0.726 122.033 121.300 0.011 0.000 2.381 79 W HA -0.111 4.547 4.660 -0.003 0.000 0.301 79 W C 2.438 178.912 176.519 -0.074 0.000 1.205 79 W CA 1.192 58.504 57.345 -0.055 0.000 1.285 79 W CB -0.256 29.242 29.460 0.064 0.000 1.133 79 W HN -0.095 nan 8.180 nan 0.000 0.521 80 K N 0.236 120.743 120.400 0.179 0.000 2.063 80 K HA -0.142 4.176 4.320 -0.003 0.000 0.208 80 K C 2.200 178.815 176.600 0.026 0.000 1.048 80 K CA 1.478 57.822 56.287 0.094 0.000 0.928 80 K CB -0.520 32.028 32.500 0.079 0.000 0.713 80 K HN 0.111 nan 8.250 nan 0.000 0.442 81 A N 0.432 123.232 122.820 -0.034 0.000 2.172 81 A HA -0.074 4.245 4.320 -0.003 0.000 0.216 81 A C 1.618 179.152 177.584 -0.085 0.000 1.154 81 A CA 1.018 53.015 52.037 -0.065 0.000 0.701 81 A CB -0.058 18.888 19.000 -0.091 0.000 0.789 81 A HN 0.096 nan 8.150 nan 0.000 0.465 82 L N -1.714 119.453 121.223 -0.093 0.000 2.585 82 L HA 0.288 4.626 4.340 -0.003 0.000 0.226 82 L C 1.676 178.562 176.870 0.026 0.000 1.113 82 L CA 1.016 55.824 54.840 -0.054 0.000 0.876 82 L CB -0.471 41.536 42.059 -0.086 0.000 1.072 82 L HN 0.610 nan 8.230 nan 0.000 0.468 83 G N 0.020 108.844 108.800 0.040 0.000 2.141 83 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.242 83 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.242 83 G C 0.304 175.247 174.900 0.071 0.000 0.982 83 G CA 0.171 45.300 45.100 0.048 0.000 0.662 83 G HN 0.275 nan 8.290 nan 0.000 0.527 84 I N 1.203 121.840 120.570 0.113 0.000 2.404 84 I HA 0.524 4.692 4.170 -0.003 0.000 0.293 84 I C 0.537 176.726 176.117 0.120 0.000 0.992 84 I CA -0.730 60.638 61.300 0.114 0.000 1.149 84 I CB 2.125 40.207 38.000 0.138 0.000 1.315 84 I HN 0.111 nan 8.210 nan 0.000 0.446 85 S N 8.341 124.084 115.700 0.071 0.000 2.415 85 S HA 0.479 4.948 4.470 -0.003 0.000 0.313 85 S C -2.027 172.568 174.600 -0.010 0.000 1.067 85 S CA -1.186 57.044 58.200 0.050 0.000 1.099 85 S CB 0.166 63.396 63.200 0.050 0.000 0.991 85 S HN 0.407 nan 8.310 nan 0.000 0.491 86 P HA 0.286 nan 4.420 nan 0.000 0.281 86 P C 0.514 177.614 177.300 -0.333 0.000 1.281 86 P CA -0.748 62.210 63.100 -0.237 0.000 0.811 86 P CB 0.639 32.284 31.700 -0.092 0.000 1.154 87 F N 0.510 119.999 119.950 -0.769 0.000 2.074 87 F HA -0.025 4.501 4.527 -0.003 0.000 0.293 87 F C 1.065 176.596 175.800 -0.450 0.000 1.116 87 F CA 1.143 58.693 58.000 -0.750 0.000 1.212 87 F CB -0.894 37.476 39.000 -1.050 0.000 0.998 87 F HN 0.283 nan 8.300 nan 0.000 0.471 88 H N 0.532 119.540 119.070 -0.102 0.000 2.615 88 H HA 0.142 4.696 4.556 -0.003 0.000 0.363 88 H C 1.263 176.506 175.328 -0.142 0.000 1.148 88 H CA 0.067 56.045 56.048 -0.117 0.000 1.401 88 H CB 0.496 30.357 29.762 0.165 0.000 1.461 88 H HN 0.122 nan 8.280 nan 0.000 0.588 89 E N 1.295 121.412 120.200 -0.139 0.000 2.112 89 E HA -0.034 4.315 4.350 -0.003 0.000 0.190 89 E C 0.380 176.934 176.600 -0.075 0.000 0.979 89 E CA 0.992 57.290 56.400 -0.170 0.000 0.814 89 E CB 0.220 29.743 29.700 -0.294 0.000 0.762 89 E HN 0.792 nan 8.360 nan 0.000 0.460 90 H N -2.927 116.184 119.070 0.069 0.000 2.887 90 H HA 0.641 5.195 4.556 -0.002 0.000 0.290 90 H C -1.384 173.894 175.328 -0.084 0.000 1.429 90 H CA -0.871 55.178 56.048 0.000 0.000 1.137 90 H CB 0.895 30.644 29.762 -0.022 0.000 1.824 90 H HN -0.045 nan 8.280 nan 0.000 0.520 91 A N 0.822 123.628 122.820 -0.024 0.000 2.318 91 A HA 0.481 4.799 4.320 -0.003 0.000 0.324 91 A C -0.444 177.101 177.584 -0.065 0.000 1.170 91 A CA -0.551 51.266 52.037 -0.367 0.000 0.810 91 A CB 1.512 19.924 19.000 -0.979 0.000 1.198 91 A HN 0.671 nan 8.150 nan 0.000 0.484 92 E N 1.901 122.119 120.200 0.031 0.000 2.266 92 E HA 0.615 4.964 4.350 -0.003 0.000 0.268 92 E C -1.888 174.750 176.600 0.063 0.000 0.879 92 E CA -0.540 55.882 56.400 0.036 0.000 0.762 92 E CB 2.063 31.804 29.700 0.069 0.000 1.199 92 E HN 0.386 nan 8.360 nan 0.000 0.422 93 V N 4.257 124.214 119.914 0.072 0.000 2.483 93 V HA 0.357 4.475 4.120 -0.003 0.000 0.297 93 V C -0.654 175.578 176.094 0.229 0.000 1.027 93 V CA -0.755 61.632 62.300 0.145 0.000 0.855 93 V CB 1.681 33.575 31.823 0.118 0.000 0.995 93 V HN 0.509 nan 8.190 nan 0.000 0.424 94 V N 6.480 126.540 119.914 0.243 0.000 2.448 94 V HA 0.751 4.869 4.120 -0.003 0.000 0.295 94 V C -0.592 175.721 176.094 0.366 0.000 1.025 94 V CA -0.552 61.894 62.300 0.244 0.000 0.859 94 V CB 1.201 33.121 31.823 0.161 0.000 0.988 94 V HN 0.829 nan 8.190 nan 0.000 0.431 95 F N 0.881 120.904 119.950 0.122 0.000 2.678 95 F HA 0.703 5.229 4.527 -0.001 0.000 0.308 95 F C -0.445 175.416 175.800 0.101 0.000 1.118 95 F CA -0.927 57.128 58.000 0.092 0.000 0.959 95 F CB 1.112 40.139 39.000 0.044 0.000 1.305 95 F HN 0.239 nan 8.300 nan 0.000 0.443 96 T N 2.341 116.988 114.554 0.156 0.000 2.832 96 T HA 0.704 5.052 4.350 -0.003 0.000 0.296 96 T C -0.080 174.668 174.700 0.080 0.000 0.968 96 T CA 0.168 62.297 62.100 0.048 0.000 1.107 96 T CB 0.920 69.827 68.868 0.065 0.000 0.916 96 T HN 0.941 nan 8.240 nan 0.000 0.517 97 A N 3.320 126.110 122.820 -0.049 0.000 2.380 97 A HA 0.680 4.999 4.320 -0.003 0.000 0.315 97 A C 0.521 178.055 177.584 -0.083 0.000 1.101 97 A CA -0.943 51.014 52.037 -0.134 0.000 0.771 97 A CB 0.563 19.217 19.000 -0.577 0.000 1.287 97 A HN 0.822 nan 8.150 nan 0.000 0.436 98 N N 0.513 119.227 118.700 0.024 0.000 2.708 98 N HA -0.239 4.500 4.740 -0.003 0.000 0.249 98 N C 0.437 175.953 175.510 0.010 0.000 1.097 98 N CA 1.381 54.439 53.050 0.013 0.000 0.710 98 N CB -0.842 37.557 38.487 -0.146 0.000 1.032 98 N HN 0.921 nan 8.380 nan 0.000 0.551 99 D N 0.714 121.135 120.400 0.036 0.000 2.172 99 D HA -0.121 4.518 4.640 -0.003 0.000 0.196 99 D C 0.672 176.988 176.300 0.026 0.000 0.999 99 D CA 2.010 56.029 54.000 0.032 0.000 0.856 99 D CB 0.017 40.859 40.800 0.070 0.000 0.934 99 D HN 0.513 nan 8.370 nan 0.000 0.453 100 S N -1.333 114.388 115.700 0.035 0.000 2.526 100 S HA 0.615 5.084 4.470 -0.003 0.000 0.220 100 S C 0.351 174.966 174.600 0.024 0.000 1.159 100 S CA -0.312 57.904 58.200 0.026 0.000 1.196 100 S CB 0.451 63.668 63.200 0.029 0.000 1.225 100 S HN 0.527 nan 8.310 nan 0.000 0.432 101 G N 2.061 110.873 108.800 0.021 0.000 2.796 101 G HA2 -0.054 3.905 3.960 -0.003 0.000 0.571 101 G HA3 -0.054 3.905 3.960 -0.003 0.000 0.571 101 G C -3.355 171.562 174.900 0.028 0.000 1.370 101 G CA -1.037 44.074 45.100 0.019 0.000 0.856 101 G HN 0.425 nan 8.290 nan 0.000 0.538 102 P HA 0.434 nan 4.420 nan 0.000 0.268 102 P C -0.095 177.226 177.300 0.035 0.000 1.204 102 P CA 0.127 63.258 63.100 0.051 0.000 0.768 102 P CB 0.660 32.396 31.700 0.060 0.000 0.842 103 R N 2.373 122.906 120.500 0.055 0.000 2.799 103 R HA 0.496 4.834 4.340 -0.003 0.000 0.270 103 R C -0.255 175.974 176.300 -0.118 0.000 1.010 103 R CA -0.912 55.116 56.100 -0.120 0.000 0.916 103 R CB 1.845 31.962 30.300 -0.305 0.000 1.228 103 R HN 0.445 nan 8.270 nan 0.000 0.469 104 R N 1.105 121.467 120.500 -0.228 0.000 2.393 104 R HA 0.440 4.778 4.340 -0.003 0.000 0.310 104 R C -0.913 175.231 176.300 -0.260 0.000 0.968 104 R CA -0.542 55.510 56.100 -0.080 0.000 0.867 104 R CB 1.284 31.561 30.300 -0.039 0.000 1.124 104 R HN 0.465 nan 8.270 nan 0.000 0.450 105 Y N 0.364 120.709 120.300 0.075 0.000 2.341 105 Y HA 0.268 4.816 4.550 -0.003 0.000 0.338 105 Y C 0.171 176.042 175.900 -0.048 0.000 0.965 105 Y CA -0.570 57.535 58.100 0.008 0.000 1.108 105 Y CB 2.487 40.977 38.460 0.049 0.000 1.180 105 Y HN 0.382 nan 8.280 nan 0.000 0.458 106 T N 5.410 119.990 114.554 0.044 0.000 2.772 106 T HA 0.484 4.833 4.350 -0.003 0.000 0.288 106 T C -0.420 174.257 174.700 -0.038 0.000 0.994 106 T CA -0.529 61.568 62.100 -0.005 0.000 0.951 106 T CB 0.267 69.125 68.868 -0.017 0.000 0.933 106 T HN 0.294 nan 8.240 nan 0.000 0.447 107 I N 3.348 123.881 120.570 -0.062 0.000 2.321 107 I HA 0.573 4.741 4.170 -0.003 0.000 0.291 107 I C 0.451 176.529 176.117 -0.065 0.000 0.998 107 I CA -0.796 60.452 61.300 -0.086 0.000 1.227 107 I CB 0.807 38.742 38.000 -0.107 0.000 1.368 107 I HN 0.620 nan 8.210 nan 0.000 0.466 108 A N 5.578 128.369 122.820 -0.049 0.000 2.340 108 A HA 0.915 5.233 4.320 -0.003 0.000 0.331 108 A C -0.386 177.182 177.584 -0.027 0.000 1.140 108 A CA -0.526 51.487 52.037 -0.041 0.000 0.801 108 A CB 1.531 20.516 19.000 -0.024 0.000 1.234 108 A HN 0.812 nan 8.150 nan 0.000 0.469 109 A N 1.152 123.952 122.820 -0.034 0.000 2.371 109 A HA 0.683 5.002 4.320 -0.003 0.000 0.311 109 A C -1.314 176.271 177.584 0.002 0.000 1.068 109 A CA -0.421 51.607 52.037 -0.014 0.000 0.744 109 A CB 1.168 20.126 19.000 -0.070 0.000 1.239 109 A HN 1.552 nan 8.150 nan 0.000 0.435 110 L N 3.171 124.432 121.223 0.063 0.000 2.325 110 L HA 0.681 5.020 4.340 -0.003 0.000 0.281 110 L C -1.255 175.711 176.870 0.159 0.000 1.004 110 L CA -0.261 54.628 54.840 0.082 0.000 0.823 110 L CB 1.042 43.149 42.059 0.081 0.000 1.236 110 L HN 0.626 nan 8.230 nan 0.000 0.415 111 L N 4.241 125.578 121.223 0.189 0.000 2.325 111 L HA 0.739 5.078 4.340 -0.003 0.000 0.278 111 L C -0.063 177.127 176.870 0.533 0.000 1.023 111 L CA -0.396 54.664 54.840 0.367 0.000 0.811 111 L CB 1.749 44.006 42.059 0.330 0.000 1.249 111 L HN 0.645 nan 8.230 nan 0.000 0.431 112 S N 1.354 117.333 115.700 0.466 0.000 2.627 112 S HA 0.447 4.916 4.470 -0.003 0.000 0.283 112 S C -2.132 172.375 174.600 -0.154 0.000 1.127 112 S CA -0.930 57.385 58.200 0.192 0.000 0.863 112 S CB 2.351 65.615 63.200 0.106 0.000 1.121 112 S HN 0.356 nan 8.310 nan 0.000 0.479 113 P HA -0.042 nan 4.420 nan 0.000 0.216 113 P C 0.062 177.211 177.300 -0.252 0.000 1.150 113 P CA 1.366 64.003 63.100 -0.772 0.000 0.837 113 P CB 0.054 31.387 31.700 -0.612 0.000 0.786 114 Y N -1.670 118.582 120.300 -0.080 0.000 2.696 114 Y HA 0.472 5.021 4.550 -0.002 0.000 0.260 114 Y C 0.561 176.527 175.900 0.110 0.000 1.165 114 Y CA -0.111 57.990 58.100 0.002 0.000 1.189 114 Y CB 0.598 38.969 38.460 -0.148 0.000 1.180 114 Y HN -0.165 nan 8.280 nan 0.000 0.538 115 S N 0.239 116.114 115.700 0.291 0.000 2.537 115 S HA 0.649 5.117 4.470 -0.003 0.000 0.271 115 S C -1.880 172.836 174.600 0.194 0.000 1.148 115 S CA -0.496 57.816 58.200 0.187 0.000 0.868 115 S CB 0.807 64.061 63.200 0.089 0.000 1.115 115 S HN 0.201 nan 8.310 nan 0.000 0.461 116 Y N 0.241 120.552 120.300 0.018 0.000 2.552 116 Y HA 0.808 5.356 4.550 -0.003 0.000 0.337 116 Y C -0.743 175.155 175.900 -0.004 0.000 1.094 116 Y CA -0.868 57.233 58.100 0.002 0.000 1.028 116 Y CB 0.935 39.368 38.460 -0.046 0.000 1.321 116 Y HN 0.647 nan 8.280 nan 0.000 0.456 117 S N 1.041 116.879 115.700 0.230 0.000 2.566 117 S HA 0.838 5.306 4.470 -0.003 0.000 0.298 117 S C -0.909 173.811 174.600 0.199 0.000 1.083 117 S CA -0.688 57.601 58.200 0.147 0.000 0.978 117 S CB 2.044 65.283 63.200 0.066 0.000 1.073 117 S HN 1.031 nan 8.310 nan 0.000 0.491 118 T N 0.672 115.315 114.554 0.148 0.000 2.916 118 T HA 0.685 5.033 4.350 -0.003 0.000 0.298 118 T C -1.127 173.602 174.700 0.049 0.000 1.031 118 T CA -0.250 61.909 62.100 0.098 0.000 0.993 118 T CB 1.834 70.774 68.868 0.121 0.000 1.045 118 T HN 0.858 nan 8.240 nan 0.000 0.454 119 T N 2.013 116.577 114.554 0.017 0.000 2.903 119 T HA 0.805 5.153 4.350 -0.003 0.000 0.299 119 T C -1.446 173.238 174.700 -0.028 0.000 1.093 119 T CA -0.333 61.767 62.100 0.000 0.000 1.002 119 T CB 1.338 70.209 68.868 0.004 0.000 1.127 119 T HN 0.951 nan 8.240 nan 0.000 0.488 120 A N 2.392 125.193 122.820 -0.033 0.000 2.365 120 A HA 0.797 5.116 4.320 -0.003 0.000 0.318 120 A C -1.203 176.364 177.584 -0.029 0.000 1.091 120 A CA -0.564 51.443 52.037 -0.051 0.000 0.763 120 A CB 1.557 20.510 19.000 -0.079 0.000 1.248 120 A HN 0.726 nan 8.150 nan 0.000 0.442 121 V N 2.550 122.444 119.914 -0.032 0.000 2.407 121 V HA 0.461 4.579 4.120 -0.003 0.000 0.291 121 V C -0.532 175.521 176.094 -0.069 0.000 1.018 121 V CA -0.537 61.741 62.300 -0.038 0.000 0.842 121 V CB 1.374 33.178 31.823 -0.032 0.000 0.996 121 V HN 0.637 nan 8.190 nan 0.000 0.426 122 V N 4.462 124.317 119.914 -0.098 0.000 2.384 122 V HA 0.699 4.817 4.120 -0.003 0.000 0.287 122 V C 0.307 176.293 176.094 -0.180 0.000 1.020 122 V CA -0.243 61.926 62.300 -0.217 0.000 0.850 122 V CB 1.867 33.567 31.823 -0.205 0.000 0.987 122 V HN 1.029 nan 8.190 nan 0.000 0.436 123 T N 0.775 115.208 114.554 -0.201 0.000 2.907 123 T HA 0.465 4.814 4.350 -0.003 0.000 0.292 123 T C -0.500 174.126 174.700 -0.123 0.000 1.043 123 T CA -0.830 61.197 62.100 -0.122 0.000 1.003 123 T CB 1.894 70.717 68.868 -0.075 0.000 1.084 123 T HN 0.399 nan 8.240 nan 0.000 0.483 124 N N 3.609 122.263 118.700 -0.077 0.000 2.469 124 N HA 0.307 5.045 4.740 -0.003 0.000 0.239 124 N C -2.349 173.141 175.510 -0.033 0.000 1.053 124 N CA -1.906 51.112 53.050 -0.053 0.000 0.937 124 N CB 0.282 38.747 38.487 -0.037 0.000 1.163 124 N HN 0.484 nan 8.380 nan 0.000 0.509 125 P HA -0.129 nan 4.420 nan 0.000 0.255 125 P C -0.134 177.164 177.300 -0.003 0.000 1.161 125 P CA 0.286 63.381 63.100 -0.008 0.000 0.768 125 P CB 0.185 31.890 31.700 0.008 0.000 0.746 126 K N 3.640 124.038 120.400 -0.003 0.000 3.772 126 K HA -0.299 4.019 4.320 -0.003 0.000 0.274 126 K C 0.777 177.376 176.600 -0.001 0.000 0.815 126 K CA 1.192 57.478 56.287 -0.001 0.000 0.642 126 K CB -0.897 31.605 32.500 0.003 0.000 1.709 126 K HN 0.783 nan 8.250 nan 0.000 0.438 127 E N 0.000 120.197 120.200 -0.005 0.000 2.725 127 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 127 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 127 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440