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 2j41_1_A DATA FIRST_RESID 4 DATA SEQUENCE EKGLLIVLSG PSGVGKGTVR KRIFEDPSTS YKYSISMTTR QMREGEVDGV DATA SEQUENCE DYFFKTRDAF EALIKDDQFI EYAEYVGNYY GTPVQYVKDT MDEGHDVFLE DATA SEQUENCE IEVEGAKQVR KKFPDALFIF LAPPSXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXKEVEMMNL YDYVVVNDEV ELAKNRIQCI VEAEHLKRER VEAK 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.599 176.600 -0.001 0.000 1.382 4 E CA 0.000 56.400 56.400 0.000 0.000 0.976 4 E CB 0.000 29.711 29.700 0.019 0.000 0.812 5 K N 0.825 121.231 120.400 0.010 0.000 2.485 5 K HA 0.213 4.533 4.320 -0.000 0.000 0.277 5 K C 0.623 177.243 176.600 0.034 0.000 0.990 5 K CA 0.676 56.972 56.287 0.015 0.000 0.994 5 K CB 0.458 32.976 32.500 0.031 0.000 0.906 5 K HN 0.594 nan 8.250 nan 0.000 0.488 6 G N 2.233 111.053 108.800 0.034 0.000 2.636 6 G HA2 0.174 4.134 3.960 -0.000 0.000 0.246 6 G HA3 0.174 4.134 3.960 -0.000 0.000 0.246 6 G C -0.017 174.917 174.900 0.057 0.000 1.216 6 G CA -0.694 44.451 45.100 0.075 0.000 0.854 6 G HN 0.425 nan 8.290 nan 0.000 0.572 7 L N -0.249 121.009 121.223 0.058 0.000 2.418 7 L HA 0.291 4.631 4.340 -0.000 0.000 0.265 7 L C 0.014 176.866 176.870 -0.030 0.000 1.143 7 L CA -0.806 54.023 54.840 -0.018 0.000 0.809 7 L CB 1.243 43.250 42.059 -0.087 0.000 1.124 7 L HN 0.283 nan 8.230 nan 0.000 0.456 8 L N 3.708 124.867 121.223 -0.107 0.000 2.257 8 L HA 0.470 4.810 4.340 -0.000 0.000 0.290 8 L C -0.519 176.177 176.870 -0.290 0.000 1.044 8 L CA 0.200 54.914 54.840 -0.211 0.000 0.810 8 L CB 0.785 42.634 42.059 -0.351 0.000 1.193 8 L HN 0.299 nan 8.230 nan 0.000 0.425 9 I N 5.816 126.195 120.570 -0.317 0.000 2.362 9 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 9 I C -0.723 175.026 176.117 -0.614 0.000 0.994 9 I CA -0.637 60.366 61.300 -0.495 0.000 1.158 9 I CB 1.706 39.347 38.000 -0.598 0.000 1.315 9 I HN 0.197 nan 8.210 nan 0.000 0.451 10 V N 7.215 126.807 119.914 -0.536 0.000 2.350 10 V HA 0.374 4.494 4.120 -0.000 0.000 0.285 10 V C -0.413 175.583 176.094 -0.164 0.000 1.014 10 V CA -0.591 61.507 62.300 -0.337 0.000 0.831 10 V CB 1.612 33.230 31.823 -0.341 0.000 1.000 10 V HN 0.437 nan 8.190 nan 0.000 0.433 11 L N 4.725 125.840 121.223 -0.179 0.000 2.307 11 L HA 0.853 5.193 4.340 -0.000 0.000 0.284 11 L C 0.012 176.898 176.870 0.026 0.000 1.023 11 L CA 0.995 55.801 54.840 -0.057 0.000 0.810 11 L CB 1.757 43.803 42.059 -0.023 0.000 1.231 11 L HN 0.712 nan 8.230 nan 0.000 0.423 12 S N 2.455 118.125 115.700 -0.052 0.000 2.880 12 S HA 1.011 5.481 4.470 -0.000 0.000 0.308 12 S C -0.739 173.543 174.600 -0.530 0.000 1.195 12 S CA -0.088 58.009 58.200 -0.173 0.000 0.866 12 S CB 1.449 64.653 63.200 0.006 0.000 1.254 12 S HN 1.274 nan 8.310 nan 0.000 0.571 13 G N 0.957 109.362 108.800 -0.658 0.000 2.339 13 G HA2 0.378 4.338 3.960 -0.000 0.000 0.302 13 G HA3 0.378 4.338 3.960 -0.000 0.000 0.302 13 G C -3.605 171.001 174.900 -0.491 0.000 1.425 13 G CA -0.758 43.758 45.100 -0.972 0.000 0.899 13 G HN 0.550 nan 8.290 nan 0.000 0.619 14 P HA 0.329 nan 4.420 nan 0.000 0.269 14 P C 0.549 177.765 177.300 -0.139 0.000 1.215 14 P CA -0.018 62.996 63.100 -0.144 0.000 0.780 14 P CB 0.923 32.590 31.700 -0.055 0.000 0.898 15 S N 1.552 117.188 115.700 -0.107 0.000 2.552 15 S HA 0.284 4.753 4.470 -0.000 0.000 0.289 15 S C 1.434 175.980 174.600 -0.091 0.000 1.304 15 S CA 0.925 59.057 58.200 -0.113 0.000 1.063 15 S CB -1.325 61.805 63.200 -0.118 0.000 0.848 15 S HN 0.924 nan 8.310 nan 0.000 0.499 16 G N 2.789 111.535 108.800 -0.090 0.000 2.159 16 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 16 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 16 G C 0.699 175.559 174.900 -0.067 0.000 0.977 16 G CA 0.325 45.383 45.100 -0.070 0.000 0.652 16 G HN 1.223 nan 8.290 nan 0.000 0.531 17 V N 0.267 120.128 119.914 -0.088 0.000 2.871 17 V HA 0.435 4.554 4.120 -0.000 0.000 0.256 17 V C 2.012 178.062 176.094 -0.074 0.000 1.082 17 V CA 2.868 65.116 62.300 -0.087 0.000 1.105 17 V CB -0.170 31.570 31.823 -0.138 0.000 0.713 17 V HN 2.244 nan 8.190 nan 0.000 0.473 18 G N 0.465 109.220 108.800 -0.074 0.000 2.145 18 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.176 18 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.176 18 G C 0.694 175.562 174.900 -0.053 0.000 1.013 18 G CA 0.440 45.507 45.100 -0.056 0.000 0.689 18 G HN 0.610 nan 8.290 nan 0.000 0.506 19 K N -0.479 119.880 120.400 -0.068 0.000 2.097 19 K HA 0.085 4.405 4.320 -0.000 0.000 0.206 19 K C 2.431 179.020 176.600 -0.018 0.000 1.049 19 K CA 1.492 57.753 56.287 -0.044 0.000 0.933 19 K CB -0.463 31.997 32.500 -0.065 0.000 0.717 19 K HN 0.564 nan 8.250 nan 0.000 0.442 20 G N 1.230 110.006 108.800 -0.041 0.000 2.421 20 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 20 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 20 G C 1.421 176.290 174.900 -0.052 0.000 1.171 20 G CA 1.355 46.424 45.100 -0.052 0.000 0.775 20 G HN 0.357 nan 8.290 nan 0.000 0.543 21 T N 0.753 115.280 114.554 -0.045 0.000 2.746 21 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 21 T C 2.552 177.235 174.700 -0.029 0.000 1.039 21 T CA 1.216 63.292 62.100 -0.039 0.000 1.142 21 T CB -0.234 68.614 68.868 -0.034 0.000 0.866 21 T HN 0.059 nan 8.240 nan 0.000 0.444 22 V N 1.501 121.404 119.914 -0.019 0.000 2.358 22 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 22 V C 2.671 178.755 176.094 -0.015 0.000 1.047 22 V CA 1.525 63.821 62.300 -0.006 0.000 1.035 22 V CB -0.592 31.238 31.823 0.012 0.000 0.658 22 V HN 0.356 nan 8.190 nan 0.000 0.452 23 R N 0.379 120.878 120.500 -0.003 0.000 2.091 23 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 23 R C 2.442 178.735 176.300 -0.012 0.000 1.136 23 R CA 2.068 58.149 56.100 -0.033 0.000 0.959 23 R CB -0.276 30.044 30.300 0.035 0.000 0.856 23 R HN 0.475 nan 8.270 nan 0.000 0.437 24 K N 0.161 120.534 120.400 -0.046 0.000 2.032 24 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 24 K C 2.237 178.840 176.600 0.006 0.000 1.048 24 K CA 1.661 57.920 56.287 -0.047 0.000 0.927 24 K CB -0.140 32.315 32.500 -0.076 0.000 0.712 24 K HN -0.042 nan 8.250 nan 0.000 0.441 25 R N 1.248 121.742 120.500 -0.011 0.000 2.091 25 R HA -0.058 4.282 4.340 -0.000 0.000 0.238 25 R C 2.083 178.377 176.300 -0.009 0.000 1.136 25 R CA 1.495 57.591 56.100 -0.007 0.000 0.959 25 R CB -0.621 29.672 30.300 -0.013 0.000 0.856 25 R HN 0.300 nan 8.270 nan 0.000 0.437 26 I N -0.425 120.115 120.570 -0.050 0.000 2.163 26 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 26 I C 1.664 177.726 176.117 -0.093 0.000 1.085 26 I CA 1.472 62.693 61.300 -0.132 0.000 1.347 26 I CB -0.258 37.491 38.000 -0.419 0.000 1.044 26 I HN 0.111 nan 8.210 nan 0.000 0.408 27 F N 0.760 120.620 119.950 -0.150 0.000 2.502 27 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 27 F C 2.340 178.123 175.800 -0.028 0.000 1.111 27 F CA 1.037 59.006 58.000 -0.052 0.000 1.445 27 F CB -0.326 38.620 39.000 -0.091 0.000 1.081 27 F HN 0.084 nan 8.300 nan 0.000 0.558 28 E N -0.697 119.568 120.200 0.107 0.000 2.285 28 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 28 E C 0.493 177.105 176.600 0.020 0.000 0.997 28 E CA 0.219 56.650 56.400 0.051 0.000 0.845 28 E CB -0.066 29.649 29.700 0.025 0.000 0.782 28 E HN 0.101 nan 8.360 nan 0.000 0.491 29 D N 1.249 121.653 120.400 0.006 0.000 2.363 29 D HA -0.028 4.612 4.640 -0.000 0.000 0.263 29 D C -1.480 174.800 176.300 -0.033 0.000 1.258 29 D CA -1.754 52.239 54.000 -0.011 0.000 0.907 29 D CB 1.112 41.907 40.800 -0.007 0.000 1.107 29 D HN -0.021 nan 8.370 nan 0.000 0.495 30 P HA -0.093 nan 4.420 nan 0.000 0.233 30 P C 1.106 178.369 177.300 -0.062 0.000 1.167 30 P CA 0.405 63.481 63.100 -0.040 0.000 0.770 30 P CB 0.132 31.817 31.700 -0.025 0.000 0.837 31 S N -0.663 115.000 115.700 -0.061 0.000 2.447 31 S HA -0.038 4.432 4.470 -0.000 0.000 0.233 31 S C 1.081 175.607 174.600 -0.123 0.000 1.006 31 S CA 0.971 59.127 58.200 -0.072 0.000 0.957 31 S CB -1.462 61.709 63.200 -0.048 0.000 0.773 31 S HN 0.361 nan 8.310 nan 0.000 0.507 32 T N -1.482 112.967 114.554 -0.176 0.000 2.907 32 T HA 0.685 5.035 4.350 -0.000 0.000 0.290 32 T C -0.809 173.638 174.700 -0.421 0.000 1.066 32 T CA -0.734 61.157 62.100 -0.349 0.000 1.012 32 T CB 1.863 70.436 68.868 -0.491 0.000 1.184 32 T HN 0.040 nan 8.240 nan 0.000 0.522 33 S N 0.683 116.028 115.700 -0.592 0.000 2.779 33 S HA 0.617 5.087 4.470 -0.000 0.000 0.293 33 S C -1.894 172.371 174.600 -0.557 0.000 1.150 33 S CA -0.688 57.263 58.200 -0.415 0.000 1.057 33 S CB -0.058 63.020 63.200 -0.202 0.000 1.021 33 S HN 0.581 nan 8.310 nan 0.000 0.485 34 Y N 2.450 122.632 120.300 -0.197 0.000 2.509 34 Y HA 0.611 5.161 4.550 0.000 0.000 0.341 34 Y C 0.373 176.313 175.900 0.066 0.000 1.038 34 Y CA -1.111 56.880 58.100 -0.181 0.000 1.089 34 Y CB 1.141 39.225 38.460 -0.626 0.000 1.241 34 Y HN 0.339 nan 8.280 nan 0.000 0.468 35 K N 2.113 122.736 120.400 0.371 0.000 2.164 35 K HA 0.327 4.647 4.320 -0.000 0.000 0.258 35 K C -1.234 175.723 176.600 0.595 0.000 0.951 35 K CA -0.725 55.785 56.287 0.370 0.000 0.844 35 K CB 1.489 34.094 32.500 0.175 0.000 1.099 35 K HN 0.723 nan 8.250 nan 0.000 0.435 36 Y N -1.712 118.866 120.300 0.464 0.000 2.387 36 Y HA 0.461 5.011 4.550 -0.000 0.000 0.336 36 Y C 0.306 176.302 175.900 0.161 0.000 1.067 36 Y CA -1.116 57.141 58.100 0.261 0.000 1.114 36 Y CB 1.379 39.747 38.460 -0.154 0.000 1.208 36 Y HN 0.414 nan 8.280 nan 0.000 0.458 37 S N 4.332 120.200 115.700 0.280 0.000 2.489 37 S HA 0.445 4.915 4.470 -0.000 0.000 0.277 37 S C -0.458 174.190 174.600 0.079 0.000 1.230 37 S CA -0.695 57.579 58.200 0.123 0.000 1.053 37 S CB -0.385 62.952 63.200 0.228 0.000 0.955 37 S HN 0.649 nan 8.310 nan 0.000 0.488 38 I N 4.756 125.305 120.570 -0.036 0.000 2.396 38 I HA 0.147 4.317 4.170 -0.000 0.000 0.289 38 I C 0.826 177.029 176.117 0.143 0.000 1.056 38 I CA -0.224 61.060 61.300 -0.027 0.000 1.365 38 I CB 1.098 38.976 38.000 -0.204 0.000 1.407 38 I HN 0.529 nan 8.210 nan 0.000 0.509 39 S N 6.761 122.523 115.700 0.104 0.000 2.603 39 S HA 0.450 4.920 4.470 -0.000 0.000 0.268 39 S C 0.036 174.913 174.600 0.462 0.000 1.317 39 S CA -0.536 57.856 58.200 0.320 0.000 1.012 39 S CB 0.866 64.293 63.200 0.379 0.000 0.926 39 S HN 0.453 nan 8.310 nan 0.000 0.539 40 M N 1.646 121.565 119.600 0.532 0.000 2.409 40 M HA 0.440 4.920 4.480 -0.000 0.000 0.329 40 M C 0.138 176.693 176.300 0.425 0.000 1.180 40 M CA -0.170 55.430 55.300 0.500 0.000 1.053 40 M CB 1.779 34.693 32.600 0.523 0.000 1.586 40 M HN 0.607 nan 8.290 nan 0.000 0.461 41 T N -0.640 113.984 114.554 0.118 0.000 2.868 41 T HA 0.411 4.761 4.350 -0.000 0.000 0.306 41 T C 0.336 174.957 174.700 -0.132 0.000 1.224 41 T CA -0.502 61.439 62.100 -0.265 0.000 1.012 41 T CB 1.436 69.794 68.868 -0.851 0.000 1.221 41 T HN 0.827 nan 8.240 nan 0.000 0.499 42 T N -0.057 114.341 114.554 -0.260 0.000 3.054 42 T HA 0.260 4.610 4.350 -0.000 0.000 0.255 42 T C 0.696 175.343 174.700 -0.087 0.000 1.035 42 T CA -0.465 61.588 62.100 -0.078 0.000 0.941 42 T CB -0.286 68.541 68.868 -0.067 0.000 1.026 42 T HN 0.752 nan 8.240 nan 0.000 0.533 43 R N 1.968 122.356 120.500 -0.188 0.000 2.641 43 R HA 0.328 4.668 4.340 -0.000 0.000 0.269 43 R C -0.173 176.162 176.300 0.058 0.000 1.074 43 R CA -0.748 55.305 56.100 -0.077 0.000 1.133 43 R CB -0.021 30.221 30.300 -0.096 0.000 1.029 43 R HN 0.406 nan 8.270 nan 0.000 0.488 44 Q N 2.429 122.232 119.800 0.005 0.000 2.330 44 Q HA 0.012 4.352 4.340 -0.000 0.000 0.279 44 Q C -0.154 175.769 176.000 -0.129 0.000 1.024 44 Q CA -0.158 55.614 55.803 -0.051 0.000 0.900 44 Q CB 0.512 29.220 28.738 -0.051 0.000 1.221 44 Q HN 0.608 nan 8.270 nan 0.000 0.396 45 M N 2.822 122.176 119.600 -0.409 0.000 2.239 45 M HA 0.099 4.579 4.480 -0.000 0.000 0.348 45 M C -0.510 175.625 176.300 -0.275 0.000 1.239 45 M CA 0.309 55.191 55.300 -0.697 0.000 1.114 45 M CB 0.523 32.456 32.600 -1.112 0.000 1.641 45 M HN 0.604 nan 8.290 nan 0.000 0.453 46 R N 2.439 122.855 120.500 -0.141 0.000 2.674 46 R HA 0.249 4.588 4.340 -0.000 0.000 0.266 46 R C -0.624 175.649 176.300 -0.045 0.000 1.016 46 R CA -0.952 55.117 56.100 -0.050 0.000 1.062 46 R CB 0.697 31.008 30.300 0.019 0.000 1.142 46 R HN 0.631 nan 8.270 nan 0.000 0.517 47 E N 0.379 120.562 120.200 -0.028 0.000 2.765 47 E HA -0.082 4.268 4.350 -0.000 0.000 0.256 47 E C 0.752 177.349 176.600 -0.005 0.000 0.935 47 E CA 1.765 58.152 56.400 -0.020 0.000 0.954 47 E CB -0.121 29.570 29.700 -0.013 0.000 0.908 47 E HN 0.746 nan 8.360 nan 0.000 0.500 48 G N 3.442 112.237 108.800 -0.008 0.000 2.176 48 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.253 48 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.253 48 G C 0.034 174.946 174.900 0.019 0.000 0.979 48 G CA 0.303 45.405 45.100 0.004 0.000 0.641 48 G HN 0.572 nan 8.290 nan 0.000 0.530 49 E N -0.437 119.780 120.200 0.027 0.000 2.319 49 E HA 0.567 4.917 4.350 -0.000 0.000 0.268 49 E C -0.294 176.345 176.600 0.065 0.000 1.050 49 E CA -0.517 55.933 56.400 0.082 0.000 0.878 49 E CB 2.119 31.912 29.700 0.155 0.000 1.066 49 E HN 0.158 nan 8.360 nan 0.000 0.406 50 V N 1.929 121.920 119.914 0.128 0.000 2.531 50 V HA 0.079 4.199 4.120 -0.000 0.000 0.301 50 V C -0.489 175.732 176.094 0.212 0.000 1.034 50 V CA -1.006 61.359 62.300 0.108 0.000 0.865 50 V CB 1.843 33.697 31.823 0.052 0.000 0.995 50 V HN 0.643 nan 8.190 nan 0.000 0.424 51 D N 3.365 123.905 120.400 0.233 0.000 2.450 51 D HA 0.413 5.053 4.640 -0.000 0.000 0.247 51 D C 1.203 177.550 176.300 0.078 0.000 1.162 51 D CA 1.960 56.156 54.000 0.325 0.000 0.879 51 D CB 1.008 41.997 40.800 0.315 0.000 1.163 51 D HN 1.042 nan 8.370 nan 0.000 0.472 52 G N 1.790 110.469 108.800 -0.202 0.000 2.176 52 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 52 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 52 G C 0.774 175.404 174.900 -0.450 0.000 0.979 52 G CA 0.361 45.117 45.100 -0.574 0.000 0.641 52 G HN 0.496 nan 8.290 nan 0.000 0.530 53 V N -0.102 119.658 119.914 -0.256 0.000 3.240 53 V HA 0.174 4.294 4.120 -0.000 0.000 0.218 53 V C 2.177 178.152 176.094 -0.199 0.000 1.190 53 V CA 1.947 64.149 62.300 -0.163 0.000 1.280 53 V CB -0.423 31.367 31.823 -0.055 0.000 1.244 53 V HN 0.206 nan 8.190 nan 0.000 0.512 54 D N -1.345 118.991 120.400 -0.106 0.000 2.123 54 D HA -0.003 4.637 4.640 -0.000 0.000 0.200 54 D C -0.260 175.765 176.300 -0.458 0.000 0.976 54 D CA 1.472 55.376 54.000 -0.159 0.000 0.831 54 D CB 0.099 40.975 40.800 0.126 0.000 0.974 54 D HN 0.450 nan 8.370 nan 0.000 0.469 55 Y N -2.190 117.903 120.300 -0.346 0.000 2.638 55 Y HA 0.349 4.899 4.550 -0.000 0.000 0.335 55 Y C -1.254 174.231 175.900 -0.691 0.000 1.155 55 Y CA -1.260 56.485 58.100 -0.591 0.000 1.046 55 Y CB 1.140 38.971 38.460 -1.048 0.000 1.303 55 Y HN -0.300 nan 8.280 nan 0.000 0.460 56 F N 2.441 122.338 119.950 -0.088 0.000 2.421 56 F HA 0.364 4.891 4.527 -0.000 0.000 0.358 56 F C -0.605 175.135 175.800 -0.101 0.000 1.115 56 F CA -0.361 57.624 58.000 -0.025 0.000 1.160 56 F CB 0.012 39.037 39.000 0.041 0.000 1.123 56 F HN 0.141 nan 8.300 nan 0.000 0.508 57 F N 4.370 124.488 119.950 0.281 0.000 2.411 57 F HA 0.439 4.966 4.527 -0.000 0.000 0.355 57 F C 0.338 176.240 175.800 0.170 0.000 1.117 57 F CA -0.502 57.602 58.000 0.172 0.000 1.139 57 F CB 0.701 39.759 39.000 0.098 0.000 1.120 57 F HN 0.219 nan 8.300 nan 0.000 0.493 58 K N 1.485 122.067 120.400 0.304 0.000 2.395 58 K HA 0.416 4.736 4.320 -0.000 0.000 0.247 58 K C -0.256 176.466 176.600 0.203 0.000 0.973 58 K CA -0.876 55.558 56.287 0.244 0.000 0.828 58 K CB 1.909 34.569 32.500 0.266 0.000 1.272 58 K HN 0.404 nan 8.250 nan 0.000 0.439 59 T N 1.203 115.853 114.554 0.159 0.000 2.900 59 T HA 0.052 4.402 4.350 -0.000 0.000 0.307 59 T C 1.541 176.335 174.700 0.156 0.000 1.065 59 T CA 0.104 62.279 62.100 0.125 0.000 1.105 59 T CB 0.565 69.491 68.868 0.096 0.000 0.979 59 T HN 0.492 nan 8.240 nan 0.000 0.544 60 R N 1.809 122.388 120.500 0.133 0.000 2.096 60 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 60 R C 1.597 178.001 176.300 0.174 0.000 1.127 60 R CA 1.814 58.022 56.100 0.181 0.000 0.968 60 R CB -0.100 30.282 30.300 0.137 0.000 0.861 60 R HN 0.687 nan 8.270 nan 0.000 0.440 61 D N -0.047 120.424 120.400 0.117 0.000 2.117 61 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 61 D C 1.700 178.045 176.300 0.076 0.000 0.987 61 D CA 1.426 55.478 54.000 0.086 0.000 0.829 61 D CB 0.021 40.857 40.800 0.060 0.000 0.961 61 D HN 0.403 nan 8.370 nan 0.000 0.460 62 A N 0.790 123.664 122.820 0.089 0.000 1.902 62 A HA -0.172 4.147 4.320 -0.000 0.000 0.217 62 A C 2.058 179.682 177.584 0.066 0.000 1.181 62 A CA 0.878 52.952 52.037 0.063 0.000 0.623 62 A CB -1.041 18.002 19.000 0.072 0.000 0.818 62 A HN 0.216 nan 8.150 nan 0.000 0.443 63 F N 0.756 120.701 119.950 -0.007 0.000 2.095 63 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 63 F C 2.382 178.076 175.800 -0.177 0.000 1.104 63 F CA 2.261 60.232 58.000 -0.049 0.000 1.232 63 F CB -0.055 38.849 39.000 -0.160 0.000 0.987 63 F HN 0.345 nan 8.300 nan 0.000 0.475 64 E N -0.146 120.080 120.200 0.043 0.000 2.150 64 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 64 E C 2.324 178.890 176.600 -0.057 0.000 0.985 64 E CA 0.768 57.130 56.400 -0.062 0.000 0.814 64 E CB -0.339 29.364 29.700 0.005 0.000 0.752 64 E HN 0.498 nan 8.360 nan 0.000 0.466 65 A N 1.259 124.058 122.820 -0.034 0.000 1.902 65 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 65 A C 2.175 179.698 177.584 -0.102 0.000 1.181 65 A CA 1.080 53.086 52.037 -0.053 0.000 0.623 65 A CB -0.589 18.387 19.000 -0.041 0.000 0.818 65 A HN 0.133 nan 8.150 nan 0.000 0.443 66 L N -0.657 120.477 121.223 -0.149 0.000 2.056 66 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 66 L C 2.464 179.201 176.870 -0.221 0.000 1.078 66 L CA 1.079 55.751 54.840 -0.279 0.000 0.749 66 L CB -0.498 41.254 42.059 -0.512 0.000 0.901 66 L HN 0.380 nan 8.230 nan 0.000 0.433 67 I N 0.079 120.592 120.570 -0.095 0.000 2.127 67 I HA -0.361 3.809 4.170 -0.000 0.000 0.241 67 I C 2.690 178.775 176.117 -0.053 0.000 1.075 67 I CA 1.562 62.809 61.300 -0.089 0.000 1.334 67 I CB -0.355 37.431 38.000 -0.357 0.000 1.040 67 I HN 0.242 nan 8.210 nan 0.000 0.405 68 K N 0.636 120.999 120.400 -0.061 0.000 2.152 68 K HA -0.263 4.057 4.320 -0.000 0.000 0.206 68 K C 1.345 177.924 176.600 -0.035 0.000 1.048 68 K CA 1.974 58.243 56.287 -0.030 0.000 0.933 68 K CB -0.075 32.409 32.500 -0.026 0.000 0.721 68 K HN 0.164 nan 8.250 nan 0.000 0.447 69 D N 0.692 121.051 120.400 -0.068 0.000 2.325 69 D HA -0.031 4.609 4.640 -0.000 0.000 0.225 69 D C -0.613 175.638 176.300 -0.081 0.000 1.096 69 D CA 0.228 54.182 54.000 -0.077 0.000 0.844 69 D CB 0.047 40.785 40.800 -0.104 0.000 0.925 69 D HN 0.161 nan 8.370 nan 0.000 0.513 70 D N 0.565 120.932 120.400 -0.054 0.000 2.699 70 D HA -0.165 4.475 4.640 -0.000 0.000 0.239 70 D C 0.158 176.412 176.300 -0.077 0.000 1.136 70 D CA 0.281 54.270 54.000 -0.018 0.000 0.668 70 D CB -0.307 40.495 40.800 0.002 0.000 1.060 70 D HN 0.406 nan 8.370 nan 0.000 0.429 71 Q N -0.943 118.725 119.800 -0.221 0.000 2.280 71 Q HA 0.149 4.489 4.340 -0.000 0.000 0.201 71 Q C 0.021 175.667 176.000 -0.590 0.000 0.890 71 Q CA 0.358 55.919 55.803 -0.403 0.000 0.947 71 Q CB 0.321 28.729 28.738 -0.551 0.000 1.081 71 Q HN 0.328 nan 8.270 nan 0.000 0.502 72 F N -0.585 119.353 119.950 -0.021 0.000 2.482 72 F HA 0.349 4.876 4.527 0.000 0.000 0.331 72 F C 1.496 177.399 175.800 0.172 0.000 1.115 72 F CA -0.882 57.160 58.000 0.071 0.000 0.955 72 F CB 1.093 40.157 39.000 0.106 0.000 1.136 72 F HN -0.202 nan 8.300 nan 0.000 0.452 73 I N 0.634 121.440 120.570 0.392 0.000 2.252 73 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 73 I C 0.109 176.435 176.117 0.348 0.000 1.102 73 I CA 1.201 62.724 61.300 0.372 0.000 1.385 73 I CB -0.182 38.014 38.000 0.327 0.000 1.064 73 I HN 0.617 nan 8.210 nan 0.000 0.414 74 E N -0.039 120.385 120.200 0.372 0.000 2.392 74 E HA 0.527 4.877 4.350 -0.000 0.000 0.279 74 E C -1.003 175.801 176.600 0.340 0.000 0.964 74 E CA -0.925 55.645 56.400 0.283 0.000 0.777 74 E CB 1.059 30.882 29.700 0.204 0.000 1.249 74 E HN 0.207 nan 8.360 nan 0.000 0.449 75 Y N -0.602 119.774 120.300 0.126 0.000 2.638 75 Y HA 0.968 5.518 4.550 0.000 0.000 0.335 75 Y C -1.444 174.503 175.900 0.078 0.000 1.155 75 Y CA -1.112 57.032 58.100 0.072 0.000 1.046 75 Y CB 1.211 39.628 38.460 -0.073 0.000 1.303 75 Y HN 0.972 nan 8.280 nan 0.000 0.460 76 A N 0.963 123.881 122.820 0.162 0.000 2.606 76 A HA 0.641 4.961 4.320 -0.000 0.000 0.293 76 A C -1.876 175.600 177.584 -0.180 0.000 1.082 76 A CA -0.838 51.119 52.037 -0.133 0.000 0.685 76 A CB 2.045 20.847 19.000 -0.330 0.000 1.284 76 A HN 0.847 nan 8.150 nan 0.000 0.408 77 E N 0.420 120.362 120.200 -0.429 0.000 2.158 77 E HA 0.608 4.958 4.350 -0.000 0.000 0.271 77 E C -2.008 174.226 176.600 -0.610 0.000 0.911 77 E CA -0.337 55.766 56.400 -0.495 0.000 0.767 77 E CB 1.012 30.388 29.700 -0.539 0.000 1.120 77 E HN 0.509 nan 8.360 nan 0.000 0.405 78 Y N 2.332 122.646 120.300 0.024 0.000 2.361 78 Y HA 0.189 4.739 4.550 -0.000 0.000 0.337 78 Y C 0.113 176.024 175.900 0.017 0.000 0.965 78 Y CA -1.217 56.900 58.100 0.028 0.000 1.091 78 Y CB 1.958 40.438 38.460 0.034 0.000 1.182 78 Y HN 0.307 nan 8.280 nan 0.000 0.450 79 V N 2.605 122.596 119.914 0.128 0.000 5.359 79 V HA -0.301 3.819 4.120 -0.000 0.000 0.278 79 V C 1.300 177.389 176.094 -0.008 0.000 0.622 79 V CA 1.608 63.940 62.300 0.052 0.000 0.649 79 V CB -1.930 29.931 31.823 0.064 0.000 0.408 79 V HN 1.527 nan 8.190 nan 0.000 0.918 80 G N -0.406 108.344 108.800 -0.083 0.000 2.179 80 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 80 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 80 G C -0.145 174.615 174.900 -0.233 0.000 0.977 80 G CA 0.390 45.397 45.100 -0.156 0.000 0.641 80 G HN 0.866 nan 8.290 nan 0.000 0.533 81 N N -0.419 118.161 118.700 -0.199 0.000 2.372 81 N HA 0.614 5.354 4.740 -0.000 0.000 0.291 81 N C -0.795 174.474 175.510 -0.402 0.000 1.024 81 N CA -0.728 52.150 53.050 -0.286 0.000 0.873 81 N CB 1.059 39.428 38.487 -0.196 0.000 1.206 81 N HN 0.146 nan 8.380 nan 0.000 0.486 82 Y N 1.430 121.374 120.300 -0.593 0.000 2.301 82 Y HA 0.327 4.877 4.550 -0.000 0.000 0.325 82 Y C -0.541 174.817 175.900 -0.903 0.000 1.203 82 Y CA 0.207 57.791 58.100 -0.860 0.000 1.255 82 Y CB 0.580 37.940 38.460 -1.834 0.000 1.232 82 Y HN 0.428 nan 8.280 nan 0.000 0.501 83 Y N 0.074 120.283 120.300 -0.151 0.000 2.470 83 Y HA 0.682 5.232 4.550 0.000 0.000 0.341 83 Y C 0.256 176.323 175.900 0.277 0.000 1.021 83 Y CA -1.094 57.084 58.100 0.130 0.000 1.025 83 Y CB 2.507 41.111 38.460 0.240 0.000 1.266 83 Y HN 0.696 nan 8.280 nan 0.000 0.448 84 G N 0.193 109.305 108.800 0.521 0.000 2.646 84 G HA2 0.483 4.443 3.960 -0.000 0.000 0.291 84 G HA3 0.483 4.443 3.960 -0.000 0.000 0.291 84 G C -1.669 173.524 174.900 0.489 0.000 1.445 84 G CA -0.949 44.369 45.100 0.363 0.000 0.814 84 G HN 0.315 nan 8.290 nan 0.000 0.495 85 T N 3.186 118.046 114.554 0.510 0.000 2.781 85 T HA 0.496 4.846 4.350 -0.000 0.000 0.305 85 T C -2.447 172.534 174.700 0.468 0.000 1.001 85 T CA -0.813 61.550 62.100 0.437 0.000 0.950 85 T CB 1.434 70.486 68.868 0.308 0.000 0.955 85 T HN 0.192 nan 8.240 nan 0.000 0.471 86 P HA -0.004 nan 4.420 nan 0.000 0.265 86 P C 1.329 178.672 177.300 0.072 0.000 1.193 86 P CA -0.256 62.847 63.100 0.005 0.000 0.765 86 P CB 0.551 32.216 31.700 -0.059 0.000 0.823 87 V N 1.373 121.288 119.914 0.001 0.000 2.379 87 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 87 V C 2.117 178.266 176.094 0.092 0.000 1.044 87 V CA 1.565 63.924 62.300 0.099 0.000 1.036 87 V CB -1.521 30.356 31.823 0.090 0.000 0.664 87 V HN 0.306 nan 8.190 nan 0.000 0.453 88 Q N 0.003 119.817 119.800 0.025 0.000 2.084 88 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 88 Q C 2.088 178.124 176.000 0.060 0.000 0.978 88 Q CA 2.447 58.265 55.803 0.026 0.000 0.844 88 Q CB -0.915 27.810 28.738 -0.022 0.000 0.898 88 Q HN 0.837 nan 8.270 nan 0.000 0.426 89 Y N -0.547 119.746 120.300 -0.011 0.000 2.165 89 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 89 Y C 1.855 177.775 175.900 0.034 0.000 1.155 89 Y CA 1.757 59.864 58.100 0.012 0.000 1.164 89 Y CB -0.292 38.183 38.460 0.025 0.000 0.978 89 Y HN -0.010 nan 8.280 nan 0.000 0.513 90 V N 0.876 120.816 119.914 0.044 0.000 2.270 90 V HA -0.288 3.832 4.120 -0.000 0.000 0.245 90 V C 2.407 178.457 176.094 -0.073 0.000 1.043 90 V CA 2.214 64.486 62.300 -0.046 0.000 1.014 90 V CB -0.608 31.220 31.823 0.009 0.000 0.645 90 V HN 0.325 nan 8.190 nan 0.000 0.447 91 K N -0.133 120.292 120.400 0.041 0.000 2.020 91 K HA -0.246 4.074 4.320 -0.000 0.000 0.212 91 K C 1.956 178.554 176.600 -0.004 0.000 1.050 91 K CA 2.080 58.419 56.287 0.087 0.000 0.929 91 K CB -0.452 32.114 32.500 0.110 0.000 0.714 91 K HN 0.454 nan 8.250 nan 0.000 0.443 92 D N -0.188 120.178 120.400 -0.057 0.000 2.117 92 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 92 D C 1.874 178.105 176.300 -0.115 0.000 0.987 92 D CA 1.310 55.264 54.000 -0.077 0.000 0.829 92 D CB -0.394 40.359 40.800 -0.079 0.000 0.961 92 D HN 0.201 nan 8.370 nan 0.000 0.460 93 T N 0.512 114.927 114.554 -0.232 0.000 2.857 93 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 93 T C 2.128 176.795 174.700 -0.055 0.000 1.048 93 T CA 0.756 62.732 62.100 -0.206 0.000 1.139 93 T CB -0.091 68.465 68.868 -0.521 0.000 0.874 93 T HN 0.123 nan 8.240 nan 0.000 0.455 94 M N 1.127 120.694 119.600 -0.054 0.000 2.117 94 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 94 M C 1.956 178.246 176.300 -0.017 0.000 1.065 94 M CA 1.312 56.610 55.300 -0.004 0.000 1.114 94 M CB -0.399 32.215 32.600 0.023 0.000 1.361 94 M HN 0.043 nan 8.290 nan 0.000 0.408 95 D N 0.486 120.873 120.400 -0.022 0.000 2.182 95 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 95 D C 1.603 177.865 176.300 -0.064 0.000 0.986 95 D CA 1.211 55.193 54.000 -0.029 0.000 0.847 95 D CB -0.232 40.555 40.800 -0.020 0.000 0.942 95 D HN 0.458 nan 8.370 nan 0.000 0.467 96 E N -0.702 119.442 120.200 -0.094 0.000 2.418 96 E HA 0.089 4.439 4.350 -0.000 0.000 0.197 96 E C 1.286 177.691 176.600 -0.326 0.000 1.026 96 E CA 0.580 56.873 56.400 -0.179 0.000 0.862 96 E CB 0.148 29.761 29.700 -0.145 0.000 0.799 96 E HN 0.331 nan 8.360 nan 0.000 0.518 97 G N 0.849 109.512 108.800 -0.229 0.000 2.176 97 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.232 97 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.232 97 G C -0.161 174.635 174.900 -0.174 0.000 0.986 97 G CA -0.302 44.682 45.100 -0.193 0.000 0.643 97 G HN 0.262 nan 8.290 nan 0.000 0.522 98 H N 1.327 120.399 119.070 0.003 0.000 2.548 98 H HA 0.409 4.965 4.556 -0.000 0.000 0.331 98 H C -0.303 175.059 175.328 0.057 0.000 1.093 98 H CA -0.493 55.565 56.048 0.016 0.000 1.367 98 H CB 0.993 30.756 29.762 0.001 0.000 1.455 98 H HN 0.173 nan 8.280 nan 0.000 0.519 99 D N 2.403 122.948 120.400 0.241 0.000 2.351 99 D HA 0.111 4.751 4.640 -0.000 0.000 0.251 99 D C -0.012 176.470 176.300 0.304 0.000 1.137 99 D CA -0.149 54.013 54.000 0.270 0.000 0.879 99 D CB 1.288 42.332 40.800 0.406 0.000 1.181 99 D HN 0.114 nan 8.370 nan 0.000 0.448 100 V N 3.378 123.416 119.914 0.206 0.000 2.435 100 V HA 0.321 4.441 4.120 -0.000 0.000 0.290 100 V C -0.396 175.816 176.094 0.197 0.000 1.030 100 V CA -0.853 61.577 62.300 0.217 0.000 0.881 100 V CB 1.270 33.156 31.823 0.104 0.000 0.983 100 V HN 0.383 nan 8.190 nan 0.000 0.445 101 F N 6.019 126.065 119.950 0.160 0.000 2.366 101 F HA 0.602 5.128 4.527 -0.000 0.000 0.366 101 F C -0.348 175.549 175.800 0.162 0.000 1.096 101 F CA -0.537 57.501 58.000 0.063 0.000 1.060 101 F CB 0.684 39.612 39.000 -0.119 0.000 1.282 101 F HN 0.299 nan 8.300 nan 0.000 0.450 102 L N 4.703 125.957 121.223 0.052 0.000 2.343 102 L HA 0.463 4.803 4.340 -0.000 0.000 0.275 102 L C -0.292 176.627 176.870 0.081 0.000 1.056 102 L CA -0.676 54.223 54.840 0.099 0.000 0.804 102 L CB 1.701 43.770 42.059 0.017 0.000 1.203 102 L HN 0.525 nan 8.230 nan 0.000 0.440 103 E N 3.754 124.036 120.200 0.136 0.000 2.165 103 E HA 0.542 4.892 4.350 -0.000 0.000 0.266 103 E C -1.230 175.433 176.600 0.104 0.000 0.889 103 E CA -0.524 55.941 56.400 0.110 0.000 0.756 103 E CB 1.713 31.473 29.700 0.100 0.000 1.131 103 E HN 0.534 nan 8.360 nan 0.000 0.411 104 I N -0.046 120.590 120.570 0.110 0.000 3.108 104 I HA 0.563 4.733 4.170 -0.000 0.000 0.312 104 I C -0.375 175.812 176.117 0.118 0.000 1.095 104 I CA -1.050 60.337 61.300 0.144 0.000 1.000 104 I CB 1.905 40.021 38.000 0.193 0.000 1.229 104 I HN 0.181 nan 8.210 nan 0.000 0.454 105 E N 1.774 122.058 120.200 0.140 0.000 2.349 105 E HA 0.192 4.541 4.350 -0.000 0.000 0.265 105 E C 1.064 177.770 176.600 0.176 0.000 1.064 105 E CA -0.496 55.970 56.400 0.111 0.000 0.886 105 E CB 1.945 31.729 29.700 0.139 0.000 1.036 105 E HN 0.578 nan 8.360 nan 0.000 0.413 106 V N 1.818 121.821 119.914 0.148 0.000 2.282 106 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 106 V C 2.196 178.483 176.094 0.320 0.000 1.057 106 V CA 2.606 65.057 62.300 0.253 0.000 1.032 106 V CB -0.691 31.252 31.823 0.199 0.000 0.645 106 V HN 0.799 nan 8.190 nan 0.000 0.447 107 E N 1.026 121.350 120.200 0.207 0.000 2.418 107 E HA -0.055 4.295 4.350 -0.000 0.000 0.197 107 E C 2.063 178.722 176.600 0.099 0.000 1.026 107 E CA 1.009 57.495 56.400 0.144 0.000 0.862 107 E CB -0.444 29.317 29.700 0.102 0.000 0.799 107 E HN 0.518 nan 8.360 nan 0.000 0.518 108 G N 0.855 109.736 108.800 0.135 0.000 2.509 108 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 108 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 108 G C 1.598 176.553 174.900 0.091 0.000 1.124 108 G CA 0.487 45.652 45.100 0.109 0.000 0.776 108 G HN 0.417 nan 8.290 nan 0.000 0.547 109 A N 0.725 123.572 122.820 0.044 0.000 1.933 109 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 109 A C 2.180 179.612 177.584 -0.253 0.000 1.175 109 A CA 2.013 53.950 52.037 -0.167 0.000 0.628 109 A CB -0.352 18.220 19.000 -0.712 0.000 0.814 109 A HN 0.393 nan 8.150 nan 0.000 0.444 110 K N -0.609 119.687 120.400 -0.173 0.000 2.057 110 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 110 K C 2.286 178.852 176.600 -0.057 0.000 1.049 110 K CA 1.637 57.836 56.287 -0.147 0.000 0.931 110 K CB -0.179 32.263 32.500 -0.097 0.000 0.714 110 K HN 0.647 nan 8.250 nan 0.000 0.440 111 Q N -0.115 119.684 119.800 -0.002 0.000 2.050 111 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 111 Q C 2.088 178.170 176.000 0.137 0.000 0.980 111 Q CA 1.745 57.581 55.803 0.055 0.000 0.840 111 Q CB 0.014 28.782 28.738 0.050 0.000 0.898 111 Q HN 0.137 nan 8.270 nan 0.000 0.424 112 V N 0.817 120.848 119.914 0.195 0.000 2.343 112 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 112 V C 2.280 178.621 176.094 0.412 0.000 1.051 112 V CA 2.023 64.535 62.300 0.353 0.000 1.036 112 V CB -0.597 31.485 31.823 0.430 0.000 0.654 112 V HN 0.321 nan 8.190 nan 0.000 0.451 113 R N 0.095 120.745 120.500 0.249 0.000 2.148 113 R HA -0.133 4.207 4.340 -0.000 0.000 0.227 113 R C 2.345 178.713 176.300 0.113 0.000 1.103 113 R CA 1.193 57.399 56.100 0.176 0.000 0.983 113 R CB -0.097 30.041 30.300 -0.270 0.000 0.874 113 R HN 0.494 nan 8.270 nan 0.000 0.451 114 K N 0.243 120.684 120.400 0.068 0.000 2.063 114 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 114 K C 1.907 178.520 176.600 0.021 0.000 1.048 114 K CA 1.633 57.940 56.287 0.033 0.000 0.928 114 K CB 0.040 32.555 32.500 0.026 0.000 0.713 114 K HN 0.183 nan 8.250 nan 0.000 0.442 115 K N -0.637 119.792 120.400 0.049 0.000 2.284 115 K HA 0.066 4.386 4.320 -0.000 0.000 0.198 115 K C 0.112 176.473 176.600 -0.397 0.000 1.048 115 K CA 0.453 56.653 56.287 -0.145 0.000 0.987 115 K CB 0.420 32.861 32.500 -0.097 0.000 0.800 115 K HN -0.024 nan 8.250 nan 0.000 0.486 116 F N 1.550 121.561 119.950 0.103 0.000 2.531 116 F HA 0.231 4.758 4.527 -0.000 0.000 0.333 116 F C -1.886 174.004 175.800 0.151 0.000 1.292 116 F CA -2.138 55.921 58.000 0.098 0.000 1.184 116 F CB 1.404 40.448 39.000 0.074 0.000 1.426 116 F HN -0.117 nan 8.300 nan 0.000 0.559 117 P HA -0.145 nan 4.420 nan 0.000 0.222 117 P C 0.363 177.788 177.300 0.209 0.000 1.147 117 P CA 1.462 64.667 63.100 0.175 0.000 0.790 117 P CB 0.443 32.188 31.700 0.076 0.000 0.780 118 D N -0.725 119.785 120.400 0.183 0.000 2.368 118 D HA 0.215 4.855 4.640 -0.000 0.000 0.218 118 D C 0.879 177.242 176.300 0.105 0.000 1.112 118 D CA -0.106 53.975 54.000 0.136 0.000 0.834 118 D CB 0.306 41.160 40.800 0.089 0.000 0.953 118 D HN 0.102 nan 8.370 nan 0.000 0.505 119 A N 0.793 123.675 122.820 0.102 0.000 2.448 119 A HA 0.172 4.492 4.320 -0.000 0.000 0.239 119 A C 0.049 177.477 177.584 -0.260 0.000 1.080 119 A CA -0.200 51.727 52.037 -0.184 0.000 0.779 119 A CB 0.367 19.084 19.000 -0.472 0.000 1.026 119 A HN 0.176 nan 8.150 nan 0.000 0.499 120 L N 1.875 122.893 121.223 -0.342 0.000 2.268 120 L HA 0.508 4.848 4.340 -0.000 0.000 0.289 120 L C -1.296 175.403 176.870 -0.286 0.000 1.064 120 L CA -0.130 54.614 54.840 -0.161 0.000 0.824 120 L CB -0.590 41.384 42.059 -0.141 0.000 1.202 120 L HN 0.439 nan 8.230 nan 0.000 0.433 121 F N 6.354 126.391 119.950 0.145 0.000 2.361 121 F HA 0.471 4.998 4.527 0.000 0.000 0.364 121 F C 0.249 176.296 175.800 0.412 0.000 1.120 121 F CA -0.336 57.782 58.000 0.197 0.000 1.102 121 F CB 0.681 39.689 39.000 0.014 0.000 1.183 121 F HN 0.247 nan 8.300 nan 0.000 0.476 122 I N 4.497 125.360 120.570 0.488 0.000 2.382 122 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 122 I C -0.851 175.405 176.117 0.233 0.000 1.002 122 I CA -0.733 60.783 61.300 0.360 0.000 1.135 122 I CB 1.431 39.510 38.000 0.132 0.000 1.288 122 I HN 0.409 nan 8.210 nan 0.000 0.448 123 F N 7.522 127.464 119.950 -0.013 0.000 2.404 123 F HA 0.421 4.948 4.527 0.000 0.000 0.358 123 F C -0.458 175.269 175.800 -0.121 0.000 1.120 123 F CA -0.637 57.170 58.000 -0.322 0.000 1.144 123 F CB 0.929 39.702 39.000 -0.379 0.000 1.133 123 F HN 0.303 nan 8.300 nan 0.000 0.495 124 L N 6.623 127.599 121.223 -0.412 0.000 2.278 124 L HA 0.614 4.954 4.340 -0.000 0.000 0.287 124 L C -0.366 176.332 176.870 -0.286 0.000 1.072 124 L CA -0.022 54.682 54.840 -0.226 0.000 0.819 124 L CB 0.434 42.379 42.059 -0.190 0.000 1.176 124 L HN 0.696 nan 8.230 nan 0.000 0.435 125 A N 7.448 130.290 122.820 0.036 0.000 2.325 125 A HA 0.896 5.216 4.320 -0.000 0.000 0.333 125 A C -2.609 175.009 177.584 0.056 0.000 1.155 125 A CA -1.579 50.549 52.037 0.151 0.000 0.814 125 A CB 0.600 19.770 19.000 0.284 0.000 1.206 125 A HN 0.562 nan 8.150 nan 0.000 0.482 126 P HA 0.338 nan 4.420 nan 0.000 0.274 126 P C -2.604 174.716 177.300 0.034 0.000 1.231 126 P CA -1.103 62.011 63.100 0.025 0.000 0.790 126 P CB -0.479 31.233 31.700 0.019 0.000 0.951 127 P HA 0.127 nan 4.420 nan 0.000 0.269 127 P C 0.068 177.381 177.300 0.022 0.000 1.217 127 P CA 0.236 63.349 63.100 0.022 0.000 0.783 127 P CB 0.321 32.029 31.700 0.014 0.000 0.898 157 E N 1.565 121.777 120.200 0.021 0.000 2.333 157 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 157 E C 1.107 177.739 176.600 0.052 0.000 1.007 157 E CA 1.269 57.688 56.400 0.032 0.000 0.845 157 E CB -0.168 29.553 29.700 0.036 0.000 0.766 157 E HN 0.179 nan 8.360 nan 0.000 0.507 158 V N 2.029 121.977 119.914 0.056 0.000 3.440 158 V HA -0.149 3.971 4.120 -0.000 0.000 0.274 158 V C 2.067 178.109 176.094 -0.087 0.000 1.207 158 V CA 1.403 63.747 62.300 0.072 0.000 1.183 158 V CB -1.138 30.737 31.823 0.087 0.000 0.837 158 V HN 0.285 nan 8.190 nan 0.000 0.532 159 E N 0.076 120.246 120.200 -0.049 0.000 2.463 159 E HA -0.205 4.145 4.350 -0.000 0.000 0.201 159 E C 1.878 178.426 176.600 -0.087 0.000 1.045 159 E CA 0.575 56.930 56.400 -0.075 0.000 0.872 159 E CB 0.031 29.712 29.700 -0.031 0.000 0.797 159 E HN 0.569 nan 8.360 nan 0.000 0.538 160 M N 0.349 119.911 119.600 -0.062 0.000 2.618 160 M HA 0.021 4.501 4.480 -0.000 0.000 0.240 160 M C 1.808 178.071 176.300 -0.062 0.000 1.123 160 M CA 0.458 55.770 55.300 0.020 0.000 1.060 160 M CB 0.047 32.753 32.600 0.177 0.000 1.535 160 M HN 0.201 nan 8.290 nan 0.000 0.507 161 M N -0.586 118.721 119.600 -0.489 0.000 2.346 161 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 161 M C 1.134 177.368 176.300 -0.111 0.000 1.064 161 M CA 1.793 56.713 55.300 -0.633 0.000 1.083 161 M CB -1.161 30.880 32.600 -0.932 0.000 1.399 161 M HN 0.296 nan 8.290 nan 0.000 0.435 162 N N 2.044 120.693 118.700 -0.085 0.000 2.519 162 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 162 N C 1.298 176.780 175.510 -0.046 0.000 1.062 162 N CA 1.209 54.227 53.050 -0.055 0.000 0.910 162 N CB -1.041 37.409 38.487 -0.061 0.000 0.958 162 N HN 0.569 nan 8.380 nan 0.000 0.445 163 L N -1.792 119.435 121.223 0.006 0.000 2.554 163 L HA 0.150 4.490 4.340 -0.000 0.000 0.226 163 L C -0.008 176.597 176.870 -0.441 0.000 1.137 163 L CA 0.217 54.945 54.840 -0.187 0.000 0.863 163 L CB -0.296 41.666 42.059 -0.162 0.000 0.985 163 L HN 0.064 nan 8.230 nan 0.000 0.451 164 Y N -0.991 119.275 120.300 -0.056 0.000 2.567 164 Y HA 0.190 4.739 4.550 -0.000 0.000 0.333 164 Y C 0.950 176.868 175.900 0.031 0.000 1.106 164 Y CA -0.886 57.253 58.100 0.064 0.000 1.157 164 Y CB 1.185 39.776 38.460 0.219 0.000 1.277 164 Y HN -0.170 nan 8.280 nan 0.000 0.490 165 D N -0.100 120.453 120.400 0.254 0.000 2.216 165 D HA -0.004 4.636 4.640 -0.000 0.000 0.208 165 D C -0.714 175.404 176.300 -0.304 0.000 0.960 165 D CA 1.425 55.417 54.000 -0.013 0.000 0.861 165 D CB 0.260 41.127 40.800 0.112 0.000 0.985 165 D HN 0.359 nan 8.370 nan 0.000 0.493 166 Y N -0.734 119.689 120.300 0.204 0.000 2.553 166 Y HA 0.478 5.028 4.550 -0.000 0.000 0.347 166 Y C -0.429 175.576 175.900 0.175 0.000 1.019 166 Y CA -1.074 57.117 58.100 0.151 0.000 1.032 166 Y CB 2.349 40.884 38.460 0.124 0.000 1.284 166 Y HN -0.435 nan 8.280 nan 0.000 0.466 167 V N 3.262 123.345 119.914 0.282 0.000 2.483 167 V HA 0.542 4.662 4.120 -0.000 0.000 0.297 167 V C -1.008 175.206 176.094 0.200 0.000 1.027 167 V CA -0.807 61.633 62.300 0.234 0.000 0.855 167 V CB 1.649 33.551 31.823 0.130 0.000 0.995 167 V HN 0.527 nan 8.190 nan 0.000 0.424 168 V N 5.533 125.557 119.914 0.183 0.000 2.487 168 V HA 0.417 4.537 4.120 -0.000 0.000 0.298 168 V C -0.084 176.068 176.094 0.096 0.000 1.028 168 V CA -0.700 61.672 62.300 0.120 0.000 0.860 168 V CB 2.176 34.055 31.823 0.094 0.000 0.991 168 V HN 0.613 nan 8.190 nan 0.000 0.427 169 V N 4.124 124.084 119.914 0.077 0.000 2.488 169 V HA 0.178 4.298 4.120 -0.000 0.000 0.277 169 V C 0.722 176.837 176.094 0.035 0.000 1.046 169 V CA -0.363 61.972 62.300 0.059 0.000 0.986 169 V CB 1.212 33.066 31.823 0.052 0.000 0.989 169 V HN 0.890 nan 8.190 nan 0.000 0.475 170 N N 3.823 122.535 118.700 0.020 0.000 3.050 170 N HA 0.033 4.773 4.740 -0.000 0.000 0.289 170 N C 0.853 176.368 175.510 0.007 0.000 1.209 170 N CA -0.313 52.741 53.050 0.006 0.000 1.154 170 N CB 0.302 38.781 38.487 -0.013 0.000 1.444 170 N HN 0.742 nan 8.380 nan 0.000 0.529 171 D N 0.668 121.076 120.400 0.013 0.000 2.120 171 D HA -0.038 4.602 4.640 -0.000 0.000 0.202 171 D C -0.306 175.997 176.300 0.006 0.000 0.972 171 D CA 1.231 55.237 54.000 0.011 0.000 0.837 171 D CB -0.016 40.793 40.800 0.014 0.000 0.989 171 D HN 0.461 nan 8.370 nan 0.000 0.469 172 E N -0.748 119.456 120.200 0.006 0.000 2.314 172 E HA 0.325 4.674 4.350 -0.000 0.000 0.272 172 E C 0.518 177.119 176.600 0.003 0.000 0.884 172 E CA -0.594 55.808 56.400 0.003 0.000 0.753 172 E CB 3.233 32.935 29.700 0.004 0.000 1.213 172 E HN -0.236 nan 8.360 nan 0.000 0.432 173 V N 1.723 121.636 119.914 -0.001 0.000 2.332 173 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 173 V C 2.069 178.164 176.094 0.001 0.000 1.055 173 V CA 2.298 64.596 62.300 -0.002 0.000 1.038 173 V CB -0.355 31.463 31.823 -0.008 0.000 0.651 173 V HN 0.698 nan 8.190 nan 0.000 0.450 174 E N 0.351 120.552 120.200 0.002 0.000 2.077 174 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 174 E C 2.020 178.625 176.600 0.008 0.000 0.989 174 E CA 1.383 57.785 56.400 0.004 0.000 0.800 174 E CB -0.328 29.374 29.700 0.002 0.000 0.746 174 E HN 0.585 nan 8.360 nan 0.000 0.452 175 L N -0.368 120.861 121.223 0.010 0.000 2.056 175 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 175 L C 2.512 179.394 176.870 0.019 0.000 1.078 175 L CA 1.026 55.875 54.840 0.015 0.000 0.749 175 L CB -0.622 41.446 42.059 0.015 0.000 0.901 175 L HN 0.187 nan 8.230 nan 0.000 0.433 176 A N 0.194 123.025 122.820 0.019 0.000 1.902 176 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 176 A C 2.443 180.044 177.584 0.028 0.000 1.181 176 A CA 1.871 53.923 52.037 0.025 0.000 0.623 176 A CB -0.473 18.539 19.000 0.019 0.000 0.818 176 A HN 0.307 nan 8.150 nan 0.000 0.443 177 K N -0.334 120.078 120.400 0.020 0.000 2.032 177 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 177 K C 1.666 178.281 176.600 0.025 0.000 1.048 177 K CA 1.794 58.093 56.287 0.019 0.000 0.927 177 K CB -0.327 32.176 32.500 0.005 0.000 0.712 177 K HN 0.406 nan 8.250 nan 0.000 0.441 178 N N 1.060 119.773 118.700 0.021 0.000 2.104 178 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 178 N C 1.883 177.407 175.510 0.024 0.000 1.024 178 N CA 1.190 54.253 53.050 0.022 0.000 0.853 178 N CB -0.257 38.240 38.487 0.018 0.000 1.008 178 N HN 0.262 nan 8.380 nan 0.000 0.424 179 R N 0.371 120.886 120.500 0.025 0.000 2.073 179 R HA 0.035 4.375 4.340 -0.000 0.000 0.234 179 R C 2.266 178.572 176.300 0.010 0.000 1.134 179 R CA 0.946 57.060 56.100 0.023 0.000 0.952 179 R CB -0.346 29.975 30.300 0.035 0.000 0.850 179 R HN 0.238 nan 8.270 nan 0.000 0.433 180 I N 0.857 121.442 120.570 0.025 0.000 2.226 180 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 180 I C 2.440 178.577 176.117 0.033 0.000 1.100 180 I CA 1.154 62.470 61.300 0.026 0.000 1.374 180 I CB -0.274 37.779 38.000 0.087 0.000 1.057 180 I HN 0.185 nan 8.210 nan 0.000 0.413 181 Q N -0.013 119.820 119.800 0.055 0.000 2.135 181 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 181 Q C 2.550 178.578 176.000 0.047 0.000 0.981 181 Q CA 1.690 57.539 55.803 0.076 0.000 0.856 181 Q CB -0.723 28.056 28.738 0.068 0.000 0.902 181 Q HN 0.580 nan 8.270 nan 0.000 0.425 182 C N 0.368 119.678 119.300 0.018 0.000 2.429 182 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 182 C C 2.781 177.751 174.990 -0.033 0.000 1.262 182 C CA 0.259 59.279 59.018 0.004 0.000 1.733 182 C CB -1.082 26.661 27.740 0.005 0.000 2.010 182 C HN 0.430 nan 8.230 nan 0.000 0.483 183 I N 0.457 120.965 120.570 -0.102 0.000 2.179 183 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 183 I C 2.421 178.432 176.117 -0.176 0.000 1.088 183 I CA 1.491 62.629 61.300 -0.271 0.000 1.357 183 I CB -0.482 37.220 38.000 -0.496 0.000 1.051 183 I HN 0.144 nan 8.210 nan 0.000 0.409 184 V N 0.647 120.528 119.914 -0.056 0.000 2.358 184 V HA -0.267 3.852 4.120 -0.000 0.000 0.246 184 V C 2.503 178.675 176.094 0.131 0.000 1.047 184 V CA 2.113 64.439 62.300 0.044 0.000 1.035 184 V CB -0.661 31.278 31.823 0.193 0.000 0.658 184 V HN 0.446 nan 8.190 nan 0.000 0.452 185 E N 1.213 121.489 120.200 0.127 0.000 2.085 185 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 185 E C 2.086 178.751 176.600 0.108 0.000 0.994 185 E CA 1.921 58.403 56.400 0.136 0.000 0.801 185 E CB -0.508 29.235 29.700 0.072 0.000 0.743 185 E HN 0.502 nan 8.360 nan 0.000 0.453 186 A N 0.371 123.219 122.820 0.047 0.000 1.902 186 A HA -0.204 4.115 4.320 -0.000 0.000 0.217 186 A C 2.207 179.813 177.584 0.037 0.000 1.181 186 A CA 1.850 53.911 52.037 0.039 0.000 0.623 186 A CB -0.795 18.218 19.000 0.022 0.000 0.818 186 A HN 0.358 nan 8.150 nan 0.000 0.443 187 E N -0.300 119.895 120.200 -0.008 0.000 2.118 187 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 187 E C 1.835 178.385 176.600 -0.083 0.000 0.992 187 E CA 1.563 57.930 56.400 -0.056 0.000 0.804 187 E CB -0.381 29.240 29.700 -0.132 0.000 0.741 187 E HN 0.722 nan 8.360 nan 0.000 0.458 188 H N -0.609 118.476 119.070 0.024 0.000 2.457 188 H HA -0.026 4.530 4.556 -0.000 0.000 0.294 188 H C 1.628 176.967 175.328 0.019 0.000 1.064 188 H CA 1.191 57.252 56.048 0.021 0.000 1.330 188 H CB 0.137 29.908 29.762 0.015 0.000 1.395 188 H HN 0.239 nan 8.280 nan 0.000 0.541 189 L N 0.609 121.905 121.223 0.120 0.000 2.591 189 L HA 0.039 4.379 4.340 -0.000 0.000 0.228 189 L C 0.846 177.750 176.870 0.056 0.000 1.133 189 L CA -0.098 54.789 54.840 0.078 0.000 0.880 189 L CB 0.062 42.160 42.059 0.065 0.000 1.033 189 L HN -0.137 nan 8.230 nan 0.000 0.450 190 K N 1.217 121.646 120.400 0.049 0.000 2.448 190 K HA -0.057 4.263 4.320 -0.000 0.000 0.278 190 K C 1.377 177.999 176.600 0.037 0.000 1.009 190 K CA 0.300 56.612 56.287 0.041 0.000 0.995 190 K CB 0.485 33.006 32.500 0.034 0.000 0.917 190 K HN -0.097 nan 8.250 nan 0.000 0.481 191 R N 2.827 123.347 120.500 0.033 0.000 2.091 191 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 191 R C 0.707 177.022 176.300 0.025 0.000 1.136 191 R CA 2.050 58.167 56.100 0.028 0.000 0.959 191 R CB -0.007 30.308 30.300 0.025 0.000 0.856 191 R HN 0.750 nan 8.270 nan 0.000 0.437 192 E N 0.025 120.240 120.200 0.025 0.000 2.049 192 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 192 E C 2.284 178.897 176.600 0.022 0.000 1.007 192 E CA 1.870 58.283 56.400 0.022 0.000 0.809 192 E CB -0.154 29.560 29.700 0.023 0.000 0.749 192 E HN 0.339 nan 8.360 nan 0.000 0.450 193 R N -0.044 120.471 120.500 0.025 0.000 2.070 193 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 193 R C 2.419 178.738 176.300 0.032 0.000 1.138 193 R CA 1.500 57.618 56.100 0.029 0.000 0.936 193 R CB -0.616 29.704 30.300 0.034 0.000 0.839 193 R HN 0.087 nan 8.270 nan 0.000 0.429 194 V N 1.236 121.171 119.914 0.035 0.000 2.392 194 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 194 V C 2.233 178.340 176.094 0.022 0.000 1.059 194 V CA 1.833 64.151 62.300 0.031 0.000 1.051 194 V CB -0.530 31.313 31.823 0.032 0.000 0.658 194 V HN 0.391 nan 8.190 nan 0.000 0.455 195 E N 0.148 120.361 120.200 0.021 0.000 2.028 195 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 195 E C 2.336 178.945 176.600 0.014 0.000 0.988 195 E CA 1.295 57.705 56.400 0.016 0.000 0.799 195 E CB -0.231 29.478 29.700 0.015 0.000 0.755 195 E HN 0.565 nan 8.360 nan 0.000 0.447 196 A N 1.699 124.528 122.820 0.015 0.000 1.902 196 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 196 A C 1.538 179.129 177.584 0.012 0.000 1.181 196 A CA 0.983 53.028 52.037 0.013 0.000 0.623 196 A CB -0.417 18.592 19.000 0.014 0.000 0.818 196 A HN 0.155 nan 8.150 nan 0.000 0.443 197 K N 0.000 120.409 120.400 0.015 0.000 2.780 197 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 197 K CA 0.000 56.295 56.287 0.013 0.000 0.838 197 K CB 0.000 32.511 32.500 0.019 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543