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 2dj5_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMRRGLVIVG HGSQLNHYRE VMELHRKRIE ESGAFDEVKI AFAARKRRPM DATA SEQUENCE PDEAIREMNC DIIYVVPLFI SYGLHVTEDL PDLLGFPRGR GIKEGEFEGK DATA SEQUENCE KVVICEPIGE DYFVTYAILN SVFRIG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 0 G C 0.000 174.913 174.900 0.021 0.000 0.946 0 G CA 0.000 45.110 45.100 0.016 0.000 0.502 1 M N 0.089 119.707 119.600 0.029 0.000 2.478 1 M HA 0.711 5.193 4.480 0.004 0.000 0.327 1 M C -0.114 176.211 176.300 0.042 0.000 1.187 1 M CA -0.910 54.410 55.300 0.034 0.000 1.022 1 M CB 1.642 34.264 32.600 0.037 0.000 1.629 1 M HN 0.220 nan 8.290 nan 0.000 0.461 2 R N 2.769 123.293 120.500 0.041 0.000 2.351 2 R HA 0.286 4.629 4.340 0.004 0.000 0.318 2 R C -0.669 175.678 176.300 0.078 0.000 1.055 2 R CA 0.149 56.281 56.100 0.053 0.000 0.968 2 R CB 0.034 30.360 30.300 0.042 0.000 0.974 2 R HN 0.720 nan 8.270 nan 0.000 0.439 3 R N 1.339 121.915 120.500 0.127 0.000 2.343 3 R HA 0.398 4.740 4.340 0.004 0.000 0.320 3 R C 0.311 176.810 176.300 0.331 0.000 0.956 3 R CA -0.481 55.762 56.100 0.238 0.000 0.836 3 R CB 2.010 32.487 30.300 0.295 0.000 1.151 3 R HN 0.640 nan 8.270 nan 0.000 0.450 4 G N 1.888 110.837 108.800 0.248 0.000 2.537 4 G HA2 0.645 4.607 3.960 0.004 0.000 0.323 4 G HA3 0.645 4.607 3.960 0.004 0.000 0.323 4 G C -1.580 173.356 174.900 0.061 0.000 1.207 4 G CA -0.489 44.707 45.100 0.159 0.000 0.976 4 G HN 0.383 nan 8.290 nan 0.000 0.487 5 L N 0.215 121.331 121.223 -0.179 0.000 2.493 5 L HA 0.688 5.030 4.340 0.004 0.000 0.265 5 L C -1.282 175.437 176.870 -0.251 0.000 0.954 5 L CA -0.598 54.019 54.840 -0.372 0.000 0.844 5 L CB 2.342 43.779 42.059 -1.036 0.000 1.302 5 L HN 0.367 nan 8.230 nan 0.000 0.405 6 V N 6.175 125.972 119.914 -0.195 0.000 2.409 6 V HA 0.473 4.595 4.120 0.004 0.000 0.291 6 V C 0.086 176.071 176.094 -0.181 0.000 1.020 6 V CA -0.407 61.786 62.300 -0.178 0.000 0.848 6 V CB 1.631 33.359 31.823 -0.159 0.000 0.990 6 V HN 0.625 nan 8.190 nan 0.000 0.430 7 I N 5.430 125.881 120.570 -0.198 0.000 2.308 7 I HA 0.259 4.431 4.170 0.004 0.000 0.293 7 I C -0.197 175.793 176.117 -0.211 0.000 1.078 7 I CA -0.300 60.883 61.300 -0.194 0.000 1.292 7 I CB 1.096 38.977 38.000 -0.198 0.000 1.423 7 I HN 0.277 nan 8.210 nan 0.000 0.493 8 V N 6.265 126.097 119.914 -0.135 0.000 2.432 8 V HA 0.612 4.734 4.120 0.004 0.000 0.275 8 V C 0.771 176.845 176.094 -0.033 0.000 1.043 8 V CA -0.228 62.024 62.300 -0.081 0.000 0.925 8 V CB 1.135 32.981 31.823 0.037 0.000 0.985 8 V HN 0.902 nan 8.190 nan 0.000 0.466 9 G N 2.605 111.399 108.800 -0.010 0.000 3.013 9 G HA2 0.686 4.648 3.960 0.004 0.000 0.278 9 G HA3 0.686 4.648 3.960 0.004 0.000 0.278 9 G C -1.298 173.959 174.900 0.596 0.000 1.353 9 G CA -0.440 44.723 45.100 0.104 0.000 1.043 9 G HN 0.743 nan 8.290 nan 0.000 0.523 10 H N -1.348 117.961 119.070 0.397 0.000 3.163 10 H HA 0.381 4.939 4.556 0.004 0.000 0.322 10 H C -0.498 174.587 175.328 -0.405 0.000 1.047 10 H CA 0.011 56.234 56.048 0.291 0.000 1.418 10 H CB 1.529 31.550 29.762 0.431 0.000 2.016 10 H HN 0.892 nan 8.280 nan 0.000 0.454 11 G N 2.820 110.752 108.800 -1.446 0.000 4.530 11 G HA2 0.303 4.265 3.960 0.004 0.000 0.284 11 G HA3 0.303 4.265 3.960 0.004 0.000 0.284 11 G C -0.188 174.159 174.900 -0.922 0.000 1.008 11 G CA 0.625 44.809 45.100 -1.528 0.000 0.770 11 G HN 0.725 nan 8.290 nan 0.000 0.424 12 S N -0.186 114.911 115.700 -1.004 0.000 3.251 12 S HA -0.226 4.246 4.470 0.004 0.000 0.633 12 S C 0.521 174.988 174.600 -0.222 0.000 2.788 12 S CA 0.945 58.910 58.200 -0.391 0.000 3.086 12 S CB -0.469 62.575 63.200 -0.260 0.000 0.327 12 S HN 0.617 nan 8.310 nan 0.000 1.718 13 Q N 1.375 121.102 119.800 -0.122 0.000 3.107 13 Q HA 0.348 4.690 4.340 0.004 0.000 0.268 13 Q C -0.622 175.348 176.000 -0.050 0.000 1.382 13 Q CA 0.520 56.280 55.803 -0.072 0.000 0.927 13 Q CB -0.708 28.004 28.738 -0.044 0.000 1.755 13 Q HN 0.450 nan 8.270 nan 0.000 0.545 14 L N 1.451 122.652 121.223 -0.036 0.000 2.356 14 L HA 0.277 4.619 4.340 0.004 0.000 0.277 14 L C 1.179 178.091 176.870 0.070 0.000 0.996 14 L CA -0.612 54.242 54.840 0.023 0.000 0.822 14 L CB 1.611 43.695 42.059 0.041 0.000 1.256 14 L HN 0.253 nan 8.230 nan 0.000 0.413 15 N N 0.877 119.619 118.700 0.071 0.000 2.069 15 N HA -0.240 4.502 4.740 0.004 0.000 0.191 15 N C 1.502 177.078 175.510 0.109 0.000 1.031 15 N CA 1.603 54.699 53.050 0.076 0.000 0.852 15 N CB -0.034 38.492 38.487 0.065 0.000 1.018 15 N HN 0.620 nan 8.380 nan 0.000 0.423 16 H N -0.282 118.812 119.070 0.040 0.000 2.326 16 H HA -0.114 4.444 4.556 0.004 0.000 0.301 16 H C 1.968 177.327 175.328 0.053 0.000 1.081 16 H CA 1.679 57.747 56.048 0.034 0.000 1.334 16 H CB -0.532 29.247 29.762 0.029 0.000 1.385 16 H HN 0.245 nan 8.280 nan 0.000 0.504 17 Y N 1.268 121.545 120.300 -0.039 0.000 2.081 17 Y HA -0.314 4.238 4.550 0.003 0.000 0.280 17 Y C 2.930 178.796 175.900 -0.057 0.000 1.163 17 Y CA 2.411 60.465 58.100 -0.078 0.000 1.135 17 Y CB -0.367 38.065 38.460 -0.046 0.000 0.970 17 Y HN 0.170 nan 8.280 nan 0.000 0.498 18 R N 0.346 120.884 120.500 0.064 0.000 2.083 18 R HA -0.218 4.125 4.340 0.004 0.000 0.237 18 R C 2.146 178.395 176.300 -0.085 0.000 1.137 18 R CA 2.168 58.296 56.100 0.046 0.000 0.951 18 R CB -0.375 29.990 30.300 0.108 0.000 0.851 18 R HN 0.474 nan 8.270 nan 0.000 0.434 19 E N -0.364 119.766 120.200 -0.116 0.000 2.130 19 E HA -0.197 4.156 4.350 0.004 0.000 0.196 19 E C 1.955 178.392 176.600 -0.273 0.000 0.998 19 E CA 1.744 58.045 56.400 -0.164 0.000 0.806 19 E CB 0.024 29.649 29.700 -0.126 0.000 0.738 19 E HN 0.191 nan 8.360 nan 0.000 0.459 20 V N 0.992 120.657 119.914 -0.415 0.000 2.307 20 V HA -0.290 3.832 4.120 0.004 0.000 0.245 20 V C 2.291 178.206 176.094 -0.299 0.000 1.045 20 V CA 1.658 63.709 62.300 -0.415 0.000 1.024 20 V CB -0.420 31.139 31.823 -0.440 0.000 0.651 20 V HN 0.346 nan 8.190 nan 0.000 0.449 21 M N -0.539 118.882 119.600 -0.300 0.000 2.106 21 M HA -0.253 4.229 4.480 0.004 0.000 0.259 21 M C 2.285 178.505 176.300 -0.133 0.000 1.068 21 M CA 2.002 57.179 55.300 -0.205 0.000 1.100 21 M CB -0.661 31.803 32.600 -0.227 0.000 1.351 21 M HN 0.325 nan 8.290 nan 0.000 0.404 22 E N 0.874 120.994 120.200 -0.133 0.000 2.058 22 E HA -0.191 4.161 4.350 0.004 0.000 0.194 22 E C 1.759 178.283 176.600 -0.126 0.000 0.997 22 E CA 1.104 57.443 56.400 -0.103 0.000 0.801 22 E CB -0.441 29.210 29.700 -0.082 0.000 0.746 22 E HN 0.312 nan 8.360 nan 0.000 0.450 23 L N 0.623 121.726 121.223 -0.201 0.000 2.043 23 L HA -0.219 4.123 4.340 0.004 0.000 0.212 23 L C 2.000 178.716 176.870 -0.257 0.000 1.075 23 L CA 2.027 56.713 54.840 -0.257 0.000 0.752 23 L CB -0.676 41.158 42.059 -0.374 0.000 0.891 23 L HN 0.318 nan 8.230 nan 0.000 0.432 24 H N -0.871 118.124 119.070 -0.124 0.000 2.462 24 H HA -0.038 4.520 4.556 0.003 0.000 0.292 24 H C 2.338 177.604 175.328 -0.103 0.000 1.049 24 H CA 1.301 57.278 56.048 -0.117 0.000 1.334 24 H CB 0.006 29.681 29.762 -0.144 0.000 1.404 24 H HN 0.407 nan 8.280 nan 0.000 0.544 25 R N 1.163 121.656 120.500 -0.010 0.000 2.062 25 R HA -0.115 4.228 4.340 0.004 0.000 0.229 25 R C 2.192 178.475 176.300 -0.027 0.000 1.128 25 R CA 1.159 57.236 56.100 -0.038 0.000 0.960 25 R CB 0.169 30.430 30.300 -0.063 0.000 0.855 25 R HN -0.013 nan 8.270 nan 0.000 0.432 26 K N 1.033 121.410 120.400 -0.039 0.000 2.020 26 K HA -0.142 4.181 4.320 0.004 0.000 0.212 26 K C 2.078 178.667 176.600 -0.020 0.000 1.050 26 K CA 1.823 58.090 56.287 -0.033 0.000 0.929 26 K CB -0.210 32.260 32.500 -0.050 0.000 0.714 26 K HN 0.136 nan 8.250 nan 0.000 0.443 27 R N -0.208 120.277 120.500 -0.025 0.000 2.105 27 R HA -0.063 4.279 4.340 0.004 0.000 0.239 27 R C 2.391 178.700 176.300 0.015 0.000 1.135 27 R CA 1.795 57.889 56.100 -0.010 0.000 0.967 27 R CB -0.369 29.926 30.300 -0.008 0.000 0.861 27 R HN 0.294 nan 8.270 nan 0.000 0.442 28 I N -0.232 120.355 120.570 0.029 0.000 2.400 28 I HA -0.150 4.023 4.170 0.004 0.000 0.248 28 I C 2.304 178.468 176.117 0.078 0.000 1.109 28 I CA 0.797 62.136 61.300 0.064 0.000 1.425 28 I CB -0.190 37.847 38.000 0.062 0.000 1.094 28 I HN 0.166 nan 8.210 nan 0.000 0.425 29 E N 1.572 121.799 120.200 0.046 0.000 2.049 29 E HA -0.272 4.080 4.350 0.004 0.000 0.198 29 E C 1.934 178.556 176.600 0.037 0.000 1.007 29 E CA 1.732 58.159 56.400 0.045 0.000 0.809 29 E CB 0.057 29.768 29.700 0.018 0.000 0.749 29 E HN 0.425 nan 8.360 nan 0.000 0.450 30 E N -0.291 119.921 120.200 0.020 0.000 2.265 30 E HA -0.160 4.193 4.350 0.004 0.000 0.196 30 E C 2.067 178.676 176.600 0.015 0.000 0.996 30 E CA 1.051 57.458 56.400 0.012 0.000 0.832 30 E CB -0.050 29.651 29.700 0.001 0.000 0.756 30 E HN 0.288 nan 8.360 nan 0.000 0.491 31 S N -0.171 115.544 115.700 0.024 0.000 2.406 31 S HA 0.004 4.476 4.470 0.004 0.000 0.228 31 S C 1.822 176.431 174.600 0.015 0.000 1.020 31 S CA 0.614 58.825 58.200 0.019 0.000 0.965 31 S CB -0.149 63.069 63.200 0.030 0.000 0.798 31 S HN 0.365 nan 8.310 nan 0.000 0.488 32 G N 0.802 109.623 108.800 0.035 0.000 2.176 32 G HA2 -0.169 3.793 3.960 0.004 0.000 0.252 32 G HA3 -0.169 3.793 3.960 0.004 0.000 0.252 32 G C 0.794 175.687 174.900 -0.013 0.000 1.024 32 G CA 0.292 45.406 45.100 0.023 0.000 0.755 32 G HN 1.267 nan 8.290 nan 0.000 0.507 33 A N -1.401 121.412 122.820 -0.010 0.000 2.066 33 A HA 0.591 4.914 4.320 0.004 0.000 0.218 33 A C 0.719 178.008 177.584 -0.491 0.000 1.157 33 A CA 1.082 52.998 52.037 -0.202 0.000 0.670 33 A CB 0.015 18.937 19.000 -0.130 0.000 0.804 33 A HN 0.732 nan 8.150 nan 0.000 0.453 34 F N -1.786 118.171 119.950 0.012 0.000 2.603 34 F HA 0.344 4.873 4.527 0.004 0.000 0.317 34 F C 0.545 176.359 175.800 0.024 0.000 1.066 34 F CA -1.007 57.011 58.000 0.030 0.000 0.941 34 F CB 1.404 40.425 39.000 0.035 0.000 1.291 34 F HN -0.046 nan 8.300 nan 0.000 0.472 35 D N 0.236 120.769 120.400 0.223 0.000 2.183 35 D HA -0.066 4.576 4.640 0.004 0.000 0.203 35 D C 0.140 176.511 176.300 0.118 0.000 0.969 35 D CA 1.385 55.462 54.000 0.128 0.000 0.842 35 D CB 0.505 41.364 40.800 0.099 0.000 0.957 35 D HN 0.549 nan 8.370 nan 0.000 0.484 36 E N -0.385 119.901 120.200 0.144 0.000 2.372 36 E HA 0.368 4.721 4.350 0.004 0.000 0.279 36 E C -1.828 174.795 176.600 0.038 0.000 0.946 36 E CA -0.535 55.911 56.400 0.077 0.000 0.769 36 E CB 2.614 32.340 29.700 0.044 0.000 1.230 36 E HN -0.307 nan 8.360 nan 0.000 0.442 37 V N 2.956 122.868 119.914 -0.003 0.000 2.577 37 V HA 0.545 4.667 4.120 0.004 0.000 0.303 37 V C -0.555 175.495 176.094 -0.074 0.000 1.042 37 V CA -0.820 61.438 62.300 -0.070 0.000 0.872 37 V CB 1.735 33.516 31.823 -0.070 0.000 0.998 37 V HN 0.571 nan 8.190 nan 0.000 0.423 38 K N 4.051 124.387 120.400 -0.107 0.000 2.435 38 K HA 0.725 5.047 4.320 0.004 0.000 0.251 38 K C -0.975 175.532 176.600 -0.154 0.000 0.954 38 K CA -0.783 55.440 56.287 -0.107 0.000 0.820 38 K CB 3.019 35.464 32.500 -0.091 0.000 1.292 38 K HN 0.808 nan 8.250 nan 0.000 0.436 39 I N -1.146 119.318 120.570 -0.176 0.000 2.525 39 I HA 0.847 5.020 4.170 0.004 0.000 0.301 39 I C -0.589 175.305 176.117 -0.372 0.000 0.992 39 I CA -0.398 60.730 61.300 -0.288 0.000 1.162 39 I CB 1.943 39.760 38.000 -0.305 0.000 1.332 39 I HN 0.657 nan 8.210 nan 0.000 0.458 40 A N 4.303 126.802 122.820 -0.535 0.000 2.533 40 A HA 0.900 5.223 4.320 0.004 0.000 0.293 40 A C -1.718 175.364 177.584 -0.836 0.000 1.228 40 A CA -0.579 51.132 52.037 -0.544 0.000 0.689 40 A CB 1.404 20.261 19.000 -0.238 0.000 1.303 40 A HN 0.672 nan 8.150 nan 0.000 0.444 41 F N -0.877 119.099 119.950 0.042 0.000 2.569 41 F HA 0.683 5.212 4.527 0.004 0.000 0.312 41 F C 0.749 176.561 175.800 0.019 0.000 1.109 41 F CA 0.101 58.151 58.000 0.084 0.000 0.919 41 F CB 1.977 41.039 39.000 0.104 0.000 1.211 41 F HN 0.879 nan 8.300 nan 0.000 0.446 42 A N 2.081 125.050 122.820 0.249 0.000 3.176 42 A HA 0.688 5.010 4.320 0.004 0.000 0.182 42 A C 1.855 179.367 177.584 -0.119 0.000 2.036 42 A CA 0.458 52.537 52.037 0.070 0.000 0.938 42 A CB -1.021 18.051 19.000 0.119 0.000 1.909 42 A HN 1.304 nan 8.150 nan 0.000 0.760 43 A N -1.014 121.623 122.820 -0.305 0.000 1.818 43 A HA -0.308 4.014 4.320 0.004 0.000 0.310 43 A C 1.547 178.952 177.584 -0.298 0.000 3.572 43 A CA 2.612 54.378 52.037 -0.452 0.000 0.984 43 A CB -1.518 16.917 19.000 -0.942 0.000 0.719 43 A HN 0.728 nan 8.150 nan 0.000 0.500 44 R N -0.327 119.942 120.500 -0.384 0.000 2.944 44 R HA 0.230 4.572 4.340 0.004 0.000 0.279 44 R C 0.513 176.713 176.300 -0.168 0.000 1.048 44 R CA -0.214 55.731 56.100 -0.257 0.000 1.196 44 R CB -0.096 30.026 30.300 -0.296 0.000 1.134 44 R HN 0.519 nan 8.270 nan 0.000 0.525 45 K N 2.564 122.907 120.400 -0.094 0.000 2.264 45 K HA 0.282 4.604 4.320 0.004 0.000 0.277 45 K C -0.482 176.095 176.600 -0.039 0.000 1.067 45 K CA -0.017 56.238 56.287 -0.053 0.000 0.900 45 K CB 0.426 32.909 32.500 -0.028 0.000 1.124 45 K HN 0.440 nan 8.250 nan 0.000 0.469 46 R N 2.356 122.844 120.500 -0.020 0.000 2.752 46 R HA 0.489 4.831 4.340 0.004 0.000 0.271 46 R C -0.645 175.708 176.300 0.089 0.000 1.026 46 R CA -1.095 55.002 56.100 -0.005 0.000 0.901 46 R CB 1.457 31.700 30.300 -0.096 0.000 1.243 46 R HN 0.381 nan 8.270 nan 0.000 0.463 47 R N 1.112 121.684 120.500 0.121 0.000 2.740 47 R HA 0.466 4.808 4.340 0.004 0.000 0.282 47 R C -2.570 173.904 176.300 0.290 0.000 0.969 47 R CA -2.157 54.042 56.100 0.166 0.000 0.918 47 R CB 1.362 31.716 30.300 0.091 0.000 1.175 47 R HN 0.414 nan 8.270 nan 0.000 0.464 48 P HA 0.282 nan 4.420 nan 0.000 0.286 48 P C -0.075 177.291 177.300 0.110 0.000 1.269 48 P CA -0.332 62.838 63.100 0.116 0.000 0.787 48 P CB 0.669 32.393 31.700 0.040 0.000 0.920 49 M N 4.503 124.147 119.600 0.073 0.000 2.207 49 M HA 0.090 4.572 4.480 0.004 0.000 0.311 49 M C -1.270 175.009 176.300 -0.035 0.000 1.127 49 M CA -1.356 53.963 55.300 0.032 0.000 1.181 49 M CB 0.193 32.803 32.600 0.016 0.000 1.409 49 M HN 0.232 nan 8.290 nan 0.000 0.461 50 P HA -0.145 nan 4.420 nan 0.000 0.223 50 P C 0.563 177.737 177.300 -0.209 0.000 1.151 50 P CA 1.078 64.084 63.100 -0.156 0.000 0.787 50 P CB -0.204 31.381 31.700 -0.192 0.000 0.788 51 D N 0.459 120.743 120.400 -0.193 0.000 2.144 51 D HA -0.195 4.447 4.640 0.004 0.000 0.200 51 D C 1.410 177.716 176.300 0.011 0.000 0.978 51 D CA 1.182 55.072 54.000 -0.184 0.000 0.833 51 D CB -0.572 40.227 40.800 -0.002 0.000 0.961 51 D HN 0.172 nan 8.370 nan 0.000 0.470 52 E N 1.167 121.374 120.200 0.011 0.000 2.031 52 E HA -0.098 4.255 4.350 0.004 0.000 0.193 52 E C 2.370 178.977 176.600 0.011 0.000 0.994 52 E CA 1.594 58.013 56.400 0.031 0.000 0.800 52 E CB -0.262 29.454 29.700 0.028 0.000 0.752 52 E HN 0.419 nan 8.360 nan 0.000 0.447 53 A N 0.820 123.621 122.820 -0.031 0.000 1.902 53 A HA -0.198 4.125 4.320 0.004 0.000 0.217 53 A C 2.231 179.795 177.584 -0.034 0.000 1.181 53 A CA 1.283 53.292 52.037 -0.046 0.000 0.623 53 A CB -0.694 18.252 19.000 -0.091 0.000 0.818 53 A HN 0.173 nan 8.150 nan 0.000 0.443 54 I N -1.245 119.296 120.570 -0.047 0.000 2.127 54 I HA -0.281 3.892 4.170 0.004 0.000 0.241 54 I C 2.727 178.890 176.117 0.076 0.000 1.075 54 I CA 1.715 63.012 61.300 -0.004 0.000 1.334 54 I CB -0.323 37.647 38.000 -0.050 0.000 1.040 54 I HN 0.330 nan 8.210 nan 0.000 0.405 55 R N 0.945 121.519 120.500 0.124 0.000 2.113 55 R HA -0.237 4.105 4.340 0.004 0.000 0.244 55 R C 1.944 178.282 176.300 0.064 0.000 1.142 55 R CA 1.997 58.170 56.100 0.122 0.000 0.953 55 R CB -0.167 30.210 30.300 0.128 0.000 0.860 55 R HN 0.439 nan 8.270 nan 0.000 0.438 56 E N -0.461 119.764 120.200 0.043 0.000 2.478 56 E HA -0.059 4.293 4.350 0.004 0.000 0.198 56 E C 0.011 176.624 176.600 0.021 0.000 1.046 56 E CA 0.250 56.666 56.400 0.027 0.000 0.870 56 E CB 0.109 29.819 29.700 0.018 0.000 0.818 56 E HN 0.341 nan 8.360 nan 0.000 0.527 57 M N 0.663 120.276 119.600 0.022 0.000 2.209 57 M HA 0.190 4.672 4.480 0.004 0.000 0.355 57 M C -0.011 176.304 176.300 0.026 0.000 1.171 57 M CA -0.217 55.094 55.300 0.019 0.000 1.069 57 M CB 1.168 33.773 32.600 0.009 0.000 1.622 57 M HN -0.226 nan 8.290 nan 0.000 0.459 58 N N 1.181 119.896 118.700 0.025 0.000 2.451 58 N HA 0.216 4.959 4.740 0.004 0.000 0.264 58 N C -1.236 174.290 175.510 0.026 0.000 1.167 58 N CA -0.091 52.973 53.050 0.024 0.000 0.898 58 N CB 0.243 38.743 38.487 0.021 0.000 1.176 58 N HN 0.541 nan 8.380 nan 0.000 0.507 59 C N -0.359 118.958 119.300 0.028 0.000 2.382 59 C HA 0.259 4.721 4.460 0.004 0.000 0.363 59 C C 1.628 176.630 174.990 0.020 0.000 1.213 59 C CA -0.818 58.218 59.018 0.030 0.000 2.363 59 C CB 1.295 29.057 27.740 0.036 0.000 2.397 59 C HN 0.492 nan 8.230 nan 0.000 0.573 60 D N 0.493 120.905 120.400 0.019 0.000 2.077 60 D HA 0.015 4.657 4.640 0.004 0.000 0.196 60 D C 0.399 176.691 176.300 -0.014 0.000 0.986 60 D CA 1.381 55.386 54.000 0.009 0.000 0.829 60 D CB 0.100 40.908 40.800 0.014 0.000 0.983 60 D HN 0.526 nan 8.370 nan 0.000 0.453 61 I N 0.373 120.919 120.570 -0.040 0.000 2.530 61 I HA 0.310 4.482 4.170 0.004 0.000 0.297 61 I C -1.181 174.821 176.117 -0.193 0.000 1.011 61 I CA -0.661 60.554 61.300 -0.141 0.000 1.107 61 I CB 1.829 39.705 38.000 -0.206 0.000 1.285 61 I HN -0.224 nan 8.210 nan 0.000 0.436 62 I N 7.356 127.770 120.570 -0.259 0.000 2.447 62 I HA 0.261 4.433 4.170 0.004 0.000 0.287 62 I C -1.370 174.559 176.117 -0.314 0.000 1.023 62 I CA -0.605 60.567 61.300 -0.212 0.000 1.083 62 I CB 1.476 39.415 38.000 -0.102 0.000 1.245 62 I HN 0.412 nan 8.210 nan 0.000 0.434 63 Y N 5.523 125.805 120.300 -0.029 0.000 2.350 63 Y HA 0.368 4.921 4.550 0.004 0.000 0.340 63 Y C 0.186 176.011 175.900 -0.125 0.000 1.006 63 Y CA -0.664 57.405 58.100 -0.051 0.000 1.166 63 Y CB 1.176 39.625 38.460 -0.018 0.000 1.168 63 Y HN 0.173 nan 8.280 nan 0.000 0.502 64 V N 5.296 125.218 119.914 0.014 0.000 2.350 64 V HA 0.325 4.447 4.120 0.004 0.000 0.276 64 V C -0.354 175.722 176.094 -0.031 0.000 1.028 64 V CA -0.866 61.393 62.300 -0.068 0.000 0.860 64 V CB 1.131 32.860 31.823 -0.156 0.000 0.990 64 V HN 0.481 nan 8.190 nan 0.000 0.453 65 V N 8.038 127.920 119.914 -0.053 0.000 2.334 65 V HA 0.356 4.479 4.120 0.004 0.000 0.281 65 V C -2.356 173.730 176.094 -0.012 0.000 1.016 65 V CA -1.987 60.290 62.300 -0.038 0.000 0.832 65 V CB 1.850 33.625 31.823 -0.080 0.000 0.999 65 V HN 0.734 nan 8.190 nan 0.000 0.439 66 P HA 0.137 nan 4.420 nan 0.000 0.279 66 P C -0.217 177.176 177.300 0.155 0.000 1.318 66 P CA -0.406 62.842 63.100 0.247 0.000 0.819 66 P CB 0.659 32.548 31.700 0.316 0.000 0.927 67 L N 5.621 126.784 121.223 -0.101 0.000 2.388 67 L HA 0.277 4.619 4.340 0.004 0.000 0.252 67 L C -1.100 175.451 176.870 -0.532 0.000 1.357 67 L CA 0.360 55.028 54.840 -0.287 0.000 1.214 67 L CB -2.027 39.834 42.059 -0.330 0.000 1.392 67 L HN 0.138 nan 8.230 nan 0.000 0.432 68 F N 1.169 121.098 119.950 -0.036 0.000 2.599 68 F HA 0.375 4.904 4.527 0.004 0.000 0.311 68 F C 1.010 176.765 175.800 -0.075 0.000 1.076 68 F CA -0.882 57.096 58.000 -0.038 0.000 0.937 68 F CB 1.363 40.334 39.000 -0.049 0.000 1.282 68 F HN -0.130 nan 8.300 nan 0.000 0.460 69 I N 0.052 120.711 120.570 0.148 0.000 2.480 69 I HA -0.010 4.162 4.170 0.004 0.000 0.251 69 I C 0.893 177.018 176.117 0.013 0.000 1.124 69 I CA 0.926 62.258 61.300 0.052 0.000 1.444 69 I CB -0.895 37.131 38.000 0.044 0.000 1.098 69 I HN 0.501 nan 8.210 nan 0.000 0.428 70 S N -1.180 114.534 115.700 0.024 0.000 2.600 70 S HA 0.421 4.893 4.470 0.004 0.000 0.300 70 S C -0.604 173.943 174.600 -0.088 0.000 1.087 70 S CA -0.580 57.612 58.200 -0.014 0.000 0.965 70 S CB 1.255 64.472 63.200 0.029 0.000 1.089 70 S HN 0.074 nan 8.310 nan 0.000 0.496 71 Y N 1.773 122.070 120.300 -0.004 0.000 2.937 71 Y HA 0.353 4.905 4.550 0.004 0.000 0.364 71 Y C 1.413 177.287 175.900 -0.044 0.000 1.164 71 Y CA 0.221 58.303 58.100 -0.030 0.000 2.025 71 Y CB -0.786 37.665 38.460 -0.015 0.000 2.155 71 Y HN 0.916 nan 8.280 nan 0.000 0.409 72 G N -0.038 108.775 108.800 0.022 0.000 2.504 72 G HA2 0.275 4.237 3.960 0.004 0.000 0.288 72 G HA3 0.275 4.237 3.960 0.004 0.000 0.288 72 G C 0.862 175.764 174.900 0.004 0.000 1.182 72 G CA -0.673 44.428 45.100 0.002 0.000 0.894 72 G HN 0.614 nan 8.290 nan 0.000 0.521 73 L N -0.239 121.013 121.223 0.049 0.000 2.123 73 L HA -0.284 4.059 4.340 0.004 0.000 0.217 73 L C 2.547 179.434 176.870 0.029 0.000 1.081 73 L CA 1.535 56.407 54.840 0.053 0.000 0.772 73 L CB -0.690 41.410 42.059 0.070 0.000 0.890 73 L HN 0.558 nan 8.230 nan 0.000 0.437 74 H N -0.880 118.082 119.070 -0.179 0.000 2.353 74 H HA -0.147 4.411 4.556 0.004 0.000 0.298 74 H C 2.165 177.309 175.328 -0.307 0.000 1.103 74 H CA 1.861 57.746 56.048 -0.273 0.000 1.293 74 H CB -0.292 29.177 29.762 -0.489 0.000 1.372 74 H HN 0.132 nan 8.280 nan 0.000 0.501 75 V N -0.477 119.311 119.914 -0.210 0.000 2.685 75 V HA -0.102 4.020 4.120 0.004 0.000 0.244 75 V C 2.302 178.413 176.094 0.028 0.000 1.054 75 V CA 1.749 63.959 62.300 -0.151 0.000 1.076 75 V CB -0.385 31.308 31.823 -0.217 0.000 0.725 75 V HN 0.648 nan 8.190 nan 0.000 0.467 76 T N -2.943 111.651 114.554 0.066 0.000 3.081 76 T HA 0.073 4.425 4.350 0.004 0.000 0.255 76 T C 1.275 175.993 174.700 0.029 0.000 1.113 76 T CA 1.178 63.322 62.100 0.073 0.000 1.082 76 T CB 0.609 69.513 68.868 0.060 0.000 0.939 76 T HN 0.537 nan 8.240 nan 0.000 0.506 77 E N 0.449 120.651 120.200 0.004 0.000 3.161 77 E HA 0.075 4.427 4.350 0.004 0.000 0.197 77 E C 1.194 177.775 176.600 -0.032 0.000 1.204 77 E CA 0.107 56.502 56.400 -0.009 0.000 1.180 77 E CB 0.339 30.032 29.700 -0.013 0.000 2.346 77 E HN 0.102 nan 8.360 nan 0.000 0.537 78 D N 1.515 121.870 120.400 -0.076 0.000 2.160 78 D HA -0.240 4.403 4.640 0.004 0.000 0.189 78 D C 2.061 178.312 176.300 -0.083 0.000 1.003 78 D CA 1.315 55.248 54.000 -0.111 0.000 0.846 78 D CB -0.549 40.115 40.800 -0.227 0.000 0.949 78 D HN 0.137 nan 8.370 nan 0.000 0.446 79 L N 1.428 122.602 121.223 -0.081 0.000 1.989 79 L HA -0.104 4.238 4.340 0.004 0.000 0.211 79 L C -0.966 175.867 176.870 -0.062 0.000 1.071 79 L CA 2.077 56.874 54.840 -0.071 0.000 0.749 79 L CB -1.460 40.564 42.059 -0.058 0.000 0.890 79 L HN 0.023 nan 8.230 nan 0.000 0.431 80 P HA -0.141 nan 4.420 nan 0.000 0.218 80 P C 0.781 178.129 177.300 0.080 0.000 1.148 80 P CA 1.508 64.645 63.100 0.062 0.000 0.822 80 P CB -0.152 31.619 31.700 0.118 0.000 0.784 81 D N -0.136 120.284 120.400 0.032 0.000 2.097 81 D HA -0.104 4.538 4.640 0.004 0.000 0.195 81 D C 1.700 178.017 176.300 0.029 0.000 0.989 81 D CA 0.948 54.968 54.000 0.032 0.000 0.827 81 D CB -0.748 40.053 40.800 0.001 0.000 0.966 81 D HN 0.062 nan 8.370 nan 0.000 0.456 82 L N -0.122 121.092 121.223 -0.016 0.000 2.633 82 L HA -0.004 4.338 4.340 0.004 0.000 0.235 82 L C 1.500 178.322 176.870 -0.081 0.000 1.163 82 L CA 0.972 55.788 54.840 -0.041 0.000 0.859 82 L CB -0.458 41.555 42.059 -0.077 0.000 0.973 82 L HN 0.078 nan 8.230 nan 0.000 0.451 83 L N -2.082 119.123 121.223 -0.030 0.000 3.360 83 L HA 0.356 4.698 4.340 0.004 0.000 0.303 83 L C 1.162 178.238 176.870 0.344 0.000 1.218 83 L CA 0.205 55.021 54.840 -0.039 0.000 1.059 83 L CB 0.341 42.221 42.059 -0.299 0.000 1.468 83 L HN 0.161 nan 8.230 nan 0.000 0.614 84 G N 0.840 109.798 108.800 0.262 0.000 2.246 84 G HA2 -0.301 3.661 3.960 0.004 0.000 0.273 84 G HA3 -0.301 3.661 3.960 0.004 0.000 0.273 84 G C -0.239 174.816 174.900 0.259 0.000 1.055 84 G CA -0.037 45.206 45.100 0.238 0.000 0.851 84 G HN 0.113 nan 8.290 nan 0.000 0.500 85 F N 0.983 120.952 119.950 0.031 0.000 2.432 85 F HA 0.572 5.101 4.527 0.004 0.000 0.329 85 F C -1.287 174.522 175.800 0.015 0.000 1.076 85 F CA -2.514 55.501 58.000 0.024 0.000 1.018 85 F CB 1.531 40.538 39.000 0.012 0.000 1.201 85 F HN -0.073 nan 8.300 nan 0.000 0.489 86 P HA 0.062 nan 4.420 nan 0.000 0.266 86 P C -0.548 176.802 177.300 0.084 0.000 1.195 86 P CA 0.039 63.170 63.100 0.053 0.000 0.768 86 P CB 0.609 32.318 31.700 0.015 0.000 0.838 87 R N 0.983 121.512 120.500 0.049 0.000 2.637 87 R HA 0.601 4.943 4.340 0.004 0.000 0.269 87 R C 0.910 177.222 176.300 0.020 0.000 1.089 87 R CA 0.430 56.553 56.100 0.039 0.000 1.177 87 R CB 0.066 30.378 30.300 0.021 0.000 1.091 87 R HN 0.855 nan 8.270 nan 0.000 0.540 88 G N 0.157 108.961 108.800 0.006 0.000 2.373 88 G HA2 -0.125 3.838 3.960 0.004 0.000 0.634 88 G HA3 -0.125 3.838 3.960 0.004 0.000 0.634 88 G C -1.248 173.593 174.900 -0.099 0.000 1.267 88 G CA -1.035 44.038 45.100 -0.046 0.000 1.008 88 G HN 0.359 nan 8.290 nan 0.000 0.497 89 R N 0.286 120.629 120.500 -0.261 0.000 2.500 89 R HA 0.718 5.060 4.340 0.004 0.000 0.275 89 R C 0.776 176.923 176.300 -0.255 0.000 1.051 89 R CA 0.581 56.309 56.100 -0.620 0.000 1.088 89 R CB 0.439 30.277 30.300 -0.769 0.000 1.063 89 R HN 2.578 nan 8.270 nan 0.000 0.511 90 G N 1.010 109.756 108.800 -0.090 0.000 2.612 90 G HA2 -0.159 3.804 3.960 0.004 0.000 0.686 90 G HA3 -0.159 3.804 3.960 0.004 0.000 0.686 90 G C -0.349 174.640 174.900 0.148 0.000 1.274 90 G CA -1.019 44.130 45.100 0.080 0.000 0.849 90 G HN 0.455 nan 8.290 nan 0.000 0.595 91 I N 0.577 121.225 120.570 0.131 0.000 2.710 91 I HA 0.169 4.341 4.170 0.004 0.000 0.286 91 I C 0.645 176.844 176.117 0.136 0.000 1.181 91 I CA 0.731 62.111 61.300 0.134 0.000 1.430 91 I CB 0.447 38.519 38.000 0.120 0.000 1.367 91 I HN 0.388 nan 8.210 nan 0.000 0.577 92 K N 6.663 127.169 120.400 0.176 0.000 2.545 92 K HA 0.354 4.677 4.320 0.004 0.000 0.252 92 K C -0.861 175.934 176.600 0.325 0.000 0.948 92 K CA -0.674 55.755 56.287 0.236 0.000 0.827 92 K CB 2.034 34.728 32.500 0.324 0.000 1.128 92 K HN 0.605 nan 8.250 nan 0.000 0.429 93 E N 1.866 122.216 120.200 0.251 0.000 2.199 93 E HA 0.738 5.090 4.350 0.004 0.000 0.269 93 E C -0.455 176.245 176.600 0.167 0.000 0.899 93 E CA -1.021 55.547 56.400 0.279 0.000 0.772 93 E CB 1.978 31.779 29.700 0.167 0.000 1.155 93 E HN 0.614 nan 8.360 nan 0.000 0.408 94 G N 2.068 111.003 108.800 0.226 0.000 2.694 94 G HA2 0.333 4.296 3.960 0.004 0.000 0.246 94 G HA3 0.333 4.296 3.960 0.004 0.000 0.246 94 G C -1.288 173.707 174.900 0.158 0.000 1.205 94 G CA -0.671 44.392 45.100 -0.062 0.000 0.891 94 G HN 0.508 nan 8.290 nan 0.000 0.515 95 E N -0.764 119.487 120.200 0.086 0.000 2.293 95 E HA 0.513 4.865 4.350 0.004 0.000 0.270 95 E C -2.048 174.747 176.600 0.325 0.000 0.879 95 E CA -0.600 55.917 56.400 0.197 0.000 0.756 95 E CB 3.123 32.867 29.700 0.073 0.000 1.208 95 E HN 0.264 nan 8.360 nan 0.000 0.428 96 F N 1.904 121.958 119.950 0.173 0.000 2.499 96 F HA 0.215 4.745 4.527 0.004 0.000 0.333 96 F C -0.062 175.780 175.800 0.070 0.000 1.138 96 F CA -0.490 57.599 58.000 0.148 0.000 0.945 96 F CB 0.914 40.008 39.000 0.158 0.000 1.181 96 F HN 0.579 nan 8.300 nan 0.000 0.435 97 E N 4.332 124.254 120.200 -0.463 0.000 2.228 97 E HA -0.233 4.119 4.350 0.004 0.000 0.213 97 E C 1.087 177.600 176.600 -0.146 0.000 1.282 97 E CA 0.911 57.069 56.400 -0.402 0.000 0.707 97 E CB -1.151 28.177 29.700 -0.620 0.000 1.150 97 E HN 1.269 nan 8.360 nan 0.000 0.362 98 G N 0.172 108.930 108.800 -0.070 0.000 2.180 98 G HA2 -0.382 3.580 3.960 0.004 0.000 0.263 98 G HA3 -0.382 3.580 3.960 0.004 0.000 0.263 98 G C 0.152 175.059 174.900 0.012 0.000 0.989 98 G CA 1.089 46.175 45.100 -0.023 0.000 0.692 98 G HN 0.314 nan 8.290 nan 0.000 0.526 99 K N -0.290 120.140 120.400 0.049 0.000 2.156 99 K HA 0.485 4.807 4.320 0.004 0.000 0.250 99 K C 0.106 176.761 176.600 0.092 0.000 0.955 99 K CA -0.904 55.423 56.287 0.066 0.000 0.855 99 K CB 1.746 34.294 32.500 0.081 0.000 1.101 99 K HN 0.124 nan 8.250 nan 0.000 0.434 100 K N 1.800 122.233 120.400 0.055 0.000 2.297 100 K HA 0.222 4.544 4.320 0.004 0.000 0.286 100 K C -1.039 175.583 176.600 0.037 0.000 1.053 100 K CA -0.350 55.972 56.287 0.057 0.000 0.940 100 K CB 0.765 33.276 32.500 0.018 0.000 1.019 100 K HN 0.243 nan 8.250 nan 0.000 0.475 101 V N 4.751 124.734 119.914 0.115 0.000 2.680 101 V HA 0.414 4.536 4.120 0.004 0.000 0.309 101 V C -0.958 175.176 176.094 0.065 0.000 1.052 101 V CA -0.925 61.395 62.300 0.034 0.000 0.908 101 V CB 2.072 33.899 31.823 0.008 0.000 1.001 101 V HN 0.550 nan 8.190 nan 0.000 0.431 102 V N 5.525 125.406 119.914 -0.055 0.000 2.407 102 V HA 0.468 4.590 4.120 0.004 0.000 0.291 102 V C -0.185 175.924 176.094 0.025 0.000 1.018 102 V CA -0.423 61.911 62.300 0.058 0.000 0.842 102 V CB 1.767 33.664 31.823 0.123 0.000 0.996 102 V HN 0.655 nan 8.190 nan 0.000 0.426 103 I N 4.240 124.813 120.570 0.005 0.000 2.322 103 I HA 0.251 4.424 4.170 0.004 0.000 0.292 103 I C 0.443 176.608 176.117 0.080 0.000 1.060 103 I CA 0.022 61.307 61.300 -0.026 0.000 1.309 103 I CB 0.703 38.656 38.000 -0.078 0.000 1.415 103 I HN 0.569 nan 8.210 nan 0.000 0.492 104 C N 5.113 124.462 119.300 0.082 0.000 2.470 104 C HA 0.196 4.659 4.460 0.004 0.000 0.350 104 C C 0.968 176.006 174.990 0.080 0.000 1.341 104 C CA -0.659 58.416 59.018 0.095 0.000 2.440 104 C CB 0.207 27.993 27.740 0.076 0.000 2.295 104 C HN 0.653 nan 8.230 nan 0.000 0.645 105 E N 1.879 122.126 120.200 0.077 0.000 2.373 105 E HA 0.208 4.560 4.350 0.004 0.000 0.263 105 E C -2.104 174.466 176.600 -0.051 0.000 1.073 105 E CA -0.803 55.629 56.400 0.054 0.000 0.894 105 E CB 0.194 29.951 29.700 0.095 0.000 1.008 105 E HN 0.475 nan 8.360 nan 0.000 0.420 106 P HA -0.041 nan 4.420 nan 0.000 0.270 106 P C 0.811 178.052 177.300 -0.098 0.000 1.223 106 P CA 0.241 63.257 63.100 -0.139 0.000 0.785 106 P CB 0.453 31.997 31.700 -0.261 0.000 0.923 107 I N -0.974 119.567 120.570 -0.048 0.000 2.493 107 I HA -0.068 4.105 4.170 0.004 0.000 0.254 107 I C 2.101 178.199 176.117 -0.031 0.000 1.160 107 I CA 1.475 62.753 61.300 -0.036 0.000 1.445 107 I CB -1.389 36.583 38.000 -0.046 0.000 1.086 107 I HN 0.344 nan 8.210 nan 0.000 0.433 108 G N 1.697 110.474 108.800 -0.039 0.000 2.679 108 G HA2 -0.341 3.622 3.960 0.004 0.000 0.222 108 G HA3 -0.341 3.622 3.960 0.004 0.000 0.222 108 G C 1.462 176.346 174.900 -0.027 0.000 1.164 108 G CA 1.461 46.545 45.100 -0.026 0.000 0.769 108 G HN 0.657 nan 8.290 nan 0.000 0.610 109 E N 0.577 120.748 120.200 -0.048 0.000 2.511 109 E HA 0.015 4.367 4.350 0.004 0.000 0.196 109 E C 0.295 176.817 176.600 -0.130 0.000 1.066 109 E CA -0.292 56.067 56.400 -0.069 0.000 0.871 109 E CB 0.123 29.788 29.700 -0.058 0.000 0.863 109 E HN 0.418 nan 8.360 nan 0.000 0.520 110 D N -0.742 119.608 120.400 -0.082 0.000 2.345 110 D HA -0.039 4.603 4.640 0.004 0.000 0.247 110 D C 0.596 176.868 176.300 -0.046 0.000 1.108 110 D CA -0.104 53.836 54.000 -0.101 0.000 0.894 110 D CB 0.719 41.544 40.800 0.042 0.000 1.203 110 D HN -0.026 nan 8.370 nan 0.000 0.430 111 Y N 2.345 122.645 120.300 -0.001 0.000 2.193 111 Y HA -0.232 4.320 4.550 0.004 0.000 0.285 111 Y C 2.012 177.992 175.900 0.134 0.000 1.166 111 Y CA 0.808 58.915 58.100 0.012 0.000 1.181 111 Y CB -0.482 37.932 38.460 -0.076 0.000 0.976 111 Y HN 0.455 nan 8.280 nan 0.000 0.520 112 F N -0.953 119.160 119.950 0.272 0.000 2.161 112 F HA -0.221 4.308 4.527 0.003 0.000 0.300 112 F C 2.375 178.273 175.800 0.162 0.000 1.089 112 F CA 0.922 59.045 58.000 0.206 0.000 1.282 112 F CB -1.225 37.837 39.000 0.103 0.000 1.010 112 F HN -0.170 nan 8.300 nan 0.000 0.485 113 V N -0.483 119.595 119.914 0.273 0.000 2.295 113 V HA -0.323 3.799 4.120 0.004 0.000 0.246 113 V C 2.262 178.427 176.094 0.119 0.000 1.049 113 V CA 2.357 64.745 62.300 0.146 0.000 1.024 113 V CB -1.248 30.620 31.823 0.075 0.000 0.648 113 V HN 0.366 nan 8.190 nan 0.000 0.447 114 T N -0.758 113.865 114.554 0.116 0.000 2.624 114 T HA -0.295 4.057 4.350 0.004 0.000 0.268 114 T C 1.795 176.473 174.700 -0.036 0.000 1.041 114 T CA 2.361 64.474 62.100 0.023 0.000 1.159 114 T CB -0.529 68.351 68.868 0.020 0.000 0.863 114 T HN 0.458 nan 8.240 nan 0.000 0.434 115 Y N 1.413 121.788 120.300 0.125 0.000 2.274 115 Y HA 0.029 4.582 4.550 0.004 0.000 0.290 115 Y C 2.700 178.657 175.900 0.095 0.000 1.145 115 Y CA 0.530 58.706 58.100 0.127 0.000 1.203 115 Y CB -0.721 37.859 38.460 0.199 0.000 0.984 115 Y HN 0.228 nan 8.280 nan 0.000 0.533 116 A N 0.195 123.148 122.820 0.221 0.000 1.908 116 A HA -0.189 4.133 4.320 0.004 0.000 0.218 116 A C 2.226 179.838 177.584 0.047 0.000 1.181 116 A CA 1.806 53.919 52.037 0.127 0.000 0.627 116 A CB -0.998 18.062 19.000 0.101 0.000 0.818 116 A HN 0.466 nan 8.150 nan 0.000 0.445 117 I N -0.389 120.185 120.570 0.005 0.000 2.076 117 I HA -0.300 3.872 4.170 0.004 0.000 0.237 117 I C 2.466 178.497 176.117 -0.143 0.000 1.059 117 I CA 1.497 62.761 61.300 -0.060 0.000 1.317 117 I CB -0.508 37.449 38.000 -0.072 0.000 1.037 117 I HN 0.298 nan 8.210 nan 0.000 0.398 118 L N 0.405 121.499 121.223 -0.214 0.000 2.021 118 L HA -0.292 4.050 4.340 0.004 0.000 0.215 118 L C 2.253 178.847 176.870 -0.461 0.000 1.074 118 L CA 1.844 56.408 54.840 -0.461 0.000 0.760 118 L CB -0.793 41.031 42.059 -0.393 0.000 0.889 118 L HN 0.354 nan 8.230 nan 0.000 0.433 119 N N -0.854 117.803 118.700 -0.073 0.000 2.453 119 N HA -0.167 4.576 4.740 0.004 0.000 0.183 119 N C 1.962 177.483 175.510 0.017 0.000 1.041 119 N CA 0.988 54.079 53.050 0.069 0.000 0.900 119 N CB 0.056 38.647 38.487 0.174 0.000 0.961 119 N HN 0.149 nan 8.380 nan 0.000 0.443 120 S N -1.204 114.471 115.700 -0.041 0.000 2.382 120 S HA -0.056 4.416 4.470 0.004 0.000 0.228 120 S C 1.736 176.307 174.600 -0.048 0.000 1.027 120 S CA 1.176 59.358 58.200 -0.030 0.000 0.991 120 S CB -0.248 62.930 63.200 -0.037 0.000 0.823 120 S HN 0.151 nan 8.310 nan 0.000 0.469 121 V N 1.113 120.942 119.914 -0.142 0.000 2.255 121 V HA -0.027 4.095 4.120 0.004 0.000 0.243 121 V C 2.180 178.293 176.094 0.032 0.000 1.038 121 V CA 1.685 63.910 62.300 -0.125 0.000 1.008 121 V CB -0.996 30.662 31.823 -0.275 0.000 0.645 121 V HN 0.453 nan 8.190 nan 0.000 0.449 122 F N 0.428 120.401 119.950 0.037 0.000 2.234 122 F HA 0.061 4.589 4.527 0.001 0.000 0.299 122 F C 1.724 177.547 175.800 0.038 0.000 1.087 122 F CA 0.455 58.480 58.000 0.041 0.000 1.340 122 F CB -0.953 38.082 39.000 0.059 0.000 1.031 122 F HN 0.161 nan 8.300 nan 0.000 0.500 123 R N 0.112 120.743 120.500 0.220 0.000 3.516 123 R HA -0.194 4.148 4.340 0.004 0.000 0.271 123 R C -0.613 175.762 176.300 0.125 0.000 1.098 123 R CA -0.006 56.174 56.100 0.135 0.000 0.732 123 R CB -2.369 27.987 30.300 0.093 0.000 1.152 123 R HN 0.077 nan 8.270 nan 0.000 0.455 124 I N 1.413 122.076 120.570 0.155 0.000 2.752 124 I HA 0.028 4.201 4.170 0.004 0.000 0.289 124 I C 1.832 177.992 176.117 0.072 0.000 1.197 124 I CA 1.756 63.117 61.300 0.102 0.000 1.432 124 I CB -0.691 37.372 38.000 0.105 0.000 1.359 124 I HN 0.596 nan 8.210 nan 0.000 0.571 125 G N 0.000 108.828 108.800 0.047 0.000 5.446 125 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 125 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 125 G CA 0.000 45.119 45.100 0.032 0.000 0.502 125 G HN 0.000 nan 8.290 nan 0.000 0.925