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 1m0d_1_C DATA FIRST_RESID 17 DATA SEQUENCE SGLEDKVSKQ LESKGIKFEY EEWKVPYVIP ASNHTYTPDF LLPNGIFVET DATA SEQUENCE KGLWESDDRK KHLLIREQHP ELDIRIVFSS SRTKLYKGSP TSYGEFCEKH DATA SEQUENCE GIKFADKLIP AEWIKEPKKE VPFDRLKRK 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.604 174.600 0.007 0.000 1.055 17 S CA 0.000 58.210 58.200 0.016 0.000 1.107 17 S CB 0.000 63.210 63.200 0.017 0.000 0.593 18 G N 0.380 109.181 108.800 0.001 0.000 2.432 18 G HA2 -0.056 3.904 3.960 0.000 0.000 0.219 18 G HA3 -0.056 3.904 3.960 0.000 0.000 0.219 18 G C 1.171 176.065 174.900 -0.010 0.000 1.135 18 G CA 1.070 46.167 45.100 -0.006 0.000 0.767 18 G HN 0.865 nan 8.290 nan 0.000 0.550 19 L N 0.617 121.837 121.223 -0.006 0.000 1.994 19 L HA 0.034 4.374 4.340 0.000 0.000 0.208 19 L C 2.561 179.421 176.870 -0.016 0.000 1.071 19 L CA 2.642 57.475 54.840 -0.011 0.000 0.745 19 L CB -0.711 41.345 42.059 -0.005 0.000 0.892 19 L HN 0.392 nan 8.230 nan 0.000 0.431 20 E N -0.819 119.380 120.200 -0.001 0.000 2.085 20 E HA -0.313 4.037 4.350 0.000 0.000 0.194 20 E C 1.854 178.432 176.600 -0.037 0.000 0.994 20 E CA 1.589 57.992 56.400 0.005 0.000 0.801 20 E CB -0.139 29.592 29.700 0.052 0.000 0.743 20 E HN 0.725 nan 8.360 nan 0.000 0.453 21 D N -0.162 120.217 120.400 -0.035 0.000 2.117 21 D HA -0.143 4.497 4.640 0.000 0.000 0.197 21 D C 1.782 178.046 176.300 -0.059 0.000 0.987 21 D CA 1.305 55.272 54.000 -0.054 0.000 0.829 21 D CB 0.175 40.954 40.800 -0.034 0.000 0.961 21 D HN 0.043 nan 8.370 nan 0.000 0.460 22 K N -0.375 119.997 120.400 -0.047 0.000 2.148 22 K HA -0.046 4.274 4.320 0.000 0.000 0.204 22 K C 2.060 178.619 176.600 -0.069 0.000 1.050 22 K CA 0.674 56.933 56.287 -0.048 0.000 0.942 22 K CB 0.126 32.605 32.500 -0.034 0.000 0.724 22 K HN 0.081 nan 8.250 nan 0.000 0.446 23 V N 0.618 120.482 119.914 -0.083 0.000 2.453 23 V HA -0.206 3.914 4.120 0.000 0.000 0.247 23 V C 2.346 178.318 176.094 -0.203 0.000 1.048 23 V CA 1.726 63.954 62.300 -0.120 0.000 1.049 23 V CB -0.083 31.676 31.823 -0.106 0.000 0.672 23 V HN 0.332 nan 8.190 nan 0.000 0.457 24 S N -0.332 115.243 115.700 -0.207 0.000 2.356 24 S HA -0.246 4.224 4.470 0.000 0.000 0.223 24 S C 2.075 176.581 174.600 -0.156 0.000 1.032 24 S CA 1.772 59.805 58.200 -0.277 0.000 1.005 24 S CB -0.195 62.885 63.200 -0.200 0.000 0.867 24 S HN 0.602 nan 8.310 nan 0.000 0.449 25 K N 0.657 121.004 120.400 -0.089 0.000 2.147 25 K HA -0.135 4.185 4.320 0.000 0.000 0.205 25 K C 2.482 179.058 176.600 -0.040 0.000 1.049 25 K CA 1.325 57.589 56.287 -0.040 0.000 0.936 25 K CB -0.220 32.260 32.500 -0.032 0.000 0.722 25 K HN 0.569 nan 8.250 nan 0.000 0.446 26 Q N 1.266 121.023 119.800 -0.071 0.000 2.050 26 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 26 Q C 2.072 178.040 176.000 -0.054 0.000 0.980 26 Q CA 1.305 57.072 55.803 -0.059 0.000 0.840 26 Q CB -0.049 28.646 28.738 -0.073 0.000 0.898 26 Q HN 0.290 nan 8.270 nan 0.000 0.424 27 L N 0.439 121.590 121.223 -0.120 0.000 2.056 27 L HA -0.165 4.175 4.340 0.000 0.000 0.207 27 L C 2.457 179.392 176.870 0.108 0.000 1.078 27 L CA 1.427 56.218 54.840 -0.083 0.000 0.749 27 L CB -0.447 41.359 42.059 -0.422 0.000 0.901 27 L HN 0.281 nan 8.230 nan 0.000 0.433 28 E N 0.138 120.434 120.200 0.160 0.000 2.058 28 E HA -0.237 4.113 4.350 0.000 0.000 0.194 28 E C 2.297 178.955 176.600 0.098 0.000 0.997 28 E CA 1.713 58.236 56.400 0.206 0.000 0.801 28 E CB -0.188 29.612 29.700 0.165 0.000 0.746 28 E HN 0.523 nan 8.360 nan 0.000 0.450 29 S N 0.878 116.609 115.700 0.053 0.000 2.419 29 S HA -0.171 4.299 4.470 0.000 0.000 0.235 29 S C 1.821 176.440 174.600 0.032 0.000 1.019 29 S CA 1.291 59.509 58.200 0.031 0.000 0.982 29 S CB -0.043 63.164 63.200 0.012 0.000 0.789 29 S HN -0.029 nan 8.310 nan 0.000 0.490 30 K N 0.659 121.083 120.400 0.041 0.000 2.374 30 K HA 0.369 4.689 4.320 0.000 0.000 0.196 30 K C 1.105 177.737 176.600 0.053 0.000 1.023 30 K CA 0.512 56.822 56.287 0.038 0.000 1.103 30 K CB -0.204 32.314 32.500 0.031 0.000 0.848 30 K HN 0.516 nan 8.250 nan 0.000 0.528 31 G N 1.154 109.996 108.800 0.070 0.000 2.179 31 G HA2 -0.231 3.729 3.960 0.000 0.000 0.257 31 G HA3 -0.231 3.729 3.960 0.000 0.000 0.257 31 G C -0.061 174.893 174.900 0.091 0.000 1.010 31 G CA 0.055 45.196 45.100 0.069 0.000 0.736 31 G HN 0.163 nan 8.290 nan 0.000 0.513 32 I N 0.723 121.379 120.570 0.144 0.000 2.533 32 I HA 0.353 4.523 4.170 0.000 0.000 0.284 32 I C 1.308 177.560 176.117 0.226 0.000 1.109 32 I CA 0.537 61.944 61.300 0.177 0.000 1.412 32 I CB 0.310 38.427 38.000 0.194 0.000 1.396 32 I HN 0.343 nan 8.210 nan 0.000 0.543 33 K N 8.053 128.528 120.400 0.126 0.000 2.449 33 K HA 0.192 4.512 4.320 0.000 0.000 0.237 33 K C -0.292 176.360 176.600 0.085 0.000 1.265 33 K CA -0.180 56.134 56.287 0.046 0.000 1.193 33 K CB -1.263 31.254 32.500 0.028 0.000 1.515 33 K HN 0.501 nan 8.250 nan 0.000 0.259 34 F N -1.149 118.836 119.950 0.059 0.000 2.380 34 F HA 0.659 5.186 4.527 0.000 0.000 0.321 34 F C 0.166 176.035 175.800 0.114 0.000 1.103 34 F CA -1.330 56.721 58.000 0.084 0.000 1.067 34 F CB 1.329 40.377 39.000 0.079 0.000 1.265 34 F HN 0.244 nan 8.300 nan 0.000 0.517 35 E N 0.926 121.290 120.200 0.274 0.000 2.187 35 E HA 0.179 4.529 4.350 0.000 0.000 0.268 35 E C -2.020 174.822 176.600 0.403 0.000 0.896 35 E CA -0.942 55.576 56.400 0.197 0.000 0.766 35 E CB 2.101 31.952 29.700 0.253 0.000 1.142 35 E HN 0.686 nan 8.360 nan 0.000 0.408 36 Y N 2.418 122.821 120.300 0.172 0.000 2.353 36 Y HA 0.099 4.649 4.550 0.000 0.000 0.340 36 Y C 0.038 175.994 175.900 0.092 0.000 0.972 36 Y CA -0.779 57.452 58.100 0.217 0.000 1.157 36 Y CB 0.430 39.044 38.460 0.256 0.000 1.157 36 Y HN 0.672 nan 8.280 nan 0.000 0.495 37 E N 3.112 123.083 120.200 -0.381 0.000 2.403 37 E HA -0.349 4.002 4.350 0.000 0.000 0.241 37 E C 0.572 177.029 176.600 -0.238 0.000 1.201 37 E CA 0.976 57.149 56.400 -0.378 0.000 0.721 37 E CB -0.462 28.853 29.700 -0.642 0.000 1.245 37 E HN 0.767 nan 8.360 nan 0.000 0.392 38 E N -0.644 119.445 120.200 -0.186 0.000 2.340 38 E HA 0.033 4.383 4.350 0.000 0.000 0.194 38 E C -0.281 175.874 176.600 -0.742 0.000 0.996 38 E CA 0.737 56.872 56.400 -0.441 0.000 0.869 38 E CB 0.436 29.868 29.700 -0.447 0.000 0.835 38 E HN 0.335 nan 8.360 nan 0.000 0.493 39 W N 0.870 122.157 121.300 -0.021 0.000 2.702 39 W HA 0.473 5.133 4.660 0.000 0.000 0.331 39 W C -0.542 175.972 176.519 -0.009 0.000 1.049 39 W CA -0.959 56.381 57.345 -0.009 0.000 1.230 39 W CB 1.335 30.797 29.460 0.002 0.000 1.408 39 W HN -0.383 nan 8.180 nan 0.000 0.492 40 K N 2.146 122.681 120.400 0.226 0.000 2.206 40 K HA 0.590 4.910 4.320 0.000 0.000 0.264 40 K C -0.970 175.731 176.600 0.167 0.000 0.967 40 K CA -0.984 55.389 56.287 0.144 0.000 0.844 40 K CB 2.118 34.665 32.500 0.079 0.000 1.099 40 K HN 0.190 nan 8.250 nan 0.000 0.441 41 V N 4.816 124.819 119.914 0.147 0.000 2.347 41 V HA 0.236 4.356 4.120 0.000 0.000 0.280 41 V C -2.079 174.128 176.094 0.188 0.000 1.021 41 V CA -1.726 60.660 62.300 0.143 0.000 0.847 41 V CB 0.767 32.656 31.823 0.111 0.000 0.990 41 V HN 0.689 nan 8.190 nan 0.000 0.444 42 P HA 0.570 nan 4.420 nan 0.000 0.282 42 P C -1.293 176.131 177.300 0.207 0.000 1.249 42 P CA -0.249 62.923 63.100 0.120 0.000 0.806 42 P CB 0.489 32.222 31.700 0.055 0.000 0.984 43 Y N -1.440 118.865 120.300 0.009 0.000 2.638 43 Y HA 0.733 5.283 4.550 0.000 0.000 0.335 43 Y C -1.695 174.207 175.900 0.004 0.000 1.155 43 Y CA -1.453 56.651 58.100 0.006 0.000 1.046 43 Y CB 0.744 39.207 38.460 0.005 0.000 1.303 43 Y HN 0.074 nan 8.280 nan 0.000 0.460 44 V N 3.331 123.298 119.914 0.088 0.000 2.604 44 V HA 0.436 4.556 4.120 0.000 0.000 0.305 44 V C -0.275 175.869 176.094 0.082 0.000 1.043 44 V CA -0.853 61.442 62.300 -0.009 0.000 0.888 44 V CB 1.754 33.581 31.823 0.007 0.000 0.995 44 V HN 0.709 nan 8.190 nan 0.000 0.429 45 I N 5.820 126.405 120.570 0.025 0.000 2.315 45 I HA 0.350 4.520 4.170 0.000 0.000 0.291 45 I C -1.918 174.221 176.117 0.038 0.000 1.006 45 I CA -1.547 59.797 61.300 0.074 0.000 1.265 45 I CB 1.608 39.645 38.000 0.062 0.000 1.387 45 I HN 0.488 nan 8.210 nan 0.000 0.475 46 P HA 0.152 nan 4.420 nan 0.000 0.269 46 P C -0.284 177.034 177.300 0.029 0.000 1.215 46 P CA -0.389 62.729 63.100 0.030 0.000 0.780 46 P CB 0.520 32.238 31.700 0.029 0.000 0.898 47 A N 2.002 124.835 122.820 0.022 0.000 2.507 47 A HA 0.448 4.768 4.320 0.000 0.000 0.235 47 A C 0.393 178.000 177.584 0.038 0.000 1.070 47 A CA 0.381 52.435 52.037 0.028 0.000 0.768 47 A CB -0.438 18.573 19.000 0.018 0.000 1.011 47 A HN 0.620 nan 8.150 nan 0.000 0.502 48 S N 0.890 116.631 115.700 0.068 0.000 2.549 48 S HA 0.560 5.030 4.470 0.000 0.000 0.280 48 S C -0.849 173.779 174.600 0.048 0.000 1.109 48 S CA -1.005 57.227 58.200 0.053 0.000 0.905 48 S CB 1.174 64.463 63.200 0.147 0.000 1.081 48 S HN 0.736 nan 8.310 nan 0.000 0.477 49 N N 0.850 119.474 118.700 -0.126 0.000 2.456 49 N HA 0.648 5.388 4.740 0.000 0.000 0.288 49 N C -1.136 174.152 175.510 -0.370 0.000 1.059 49 N CA -0.521 52.462 53.050 -0.110 0.000 0.946 49 N CB 0.795 39.232 38.487 -0.083 0.000 1.150 49 N HN 0.654 nan 8.380 nan 0.000 0.479 50 H N -1.131 117.949 119.070 0.016 0.000 2.966 50 H HA 0.523 5.079 4.556 0.000 0.000 0.330 50 H C -0.691 174.657 175.328 0.034 0.000 1.292 50 H CA -0.745 55.316 56.048 0.020 0.000 1.127 50 H CB 1.739 31.510 29.762 0.016 0.000 1.863 50 H HN 0.509 nan 8.280 nan 0.000 0.543 51 T N -1.509 113.154 114.554 0.182 0.000 2.900 51 T HA 0.497 4.848 4.350 0.000 0.000 0.295 51 T C -1.732 173.067 174.700 0.165 0.000 1.044 51 T CA -0.872 61.301 62.100 0.122 0.000 0.995 51 T CB 1.640 70.540 68.868 0.054 0.000 1.072 51 T HN 0.531 nan 8.240 nan 0.000 0.473 52 Y N 1.137 121.426 120.300 -0.018 0.000 2.361 52 Y HA 0.607 5.157 4.550 0.000 0.000 0.337 52 Y C -0.998 174.864 175.900 -0.063 0.000 0.965 52 Y CA -0.916 57.155 58.100 -0.047 0.000 1.091 52 Y CB 2.043 40.444 38.460 -0.097 0.000 1.182 52 Y HN 0.843 nan 8.280 nan 0.000 0.450 53 T N 9.186 123.437 114.554 -0.504 0.000 2.874 53 T HA 0.366 4.716 4.350 0.000 0.000 0.321 53 T C -2.680 171.591 174.700 -0.714 0.000 1.075 53 T CA -1.280 60.502 62.100 -0.530 0.000 0.966 53 T CB 0.694 69.429 68.868 -0.222 0.000 1.001 53 T HN 0.443 nan 8.240 nan 0.000 0.476 54 P HA 0.122 nan 4.420 nan 0.000 0.266 54 P C 0.732 177.936 177.300 -0.160 0.000 1.195 54 P CA -0.269 62.577 63.100 -0.424 0.000 0.768 54 P CB 0.710 32.315 31.700 -0.157 0.000 0.838 55 D N 1.375 121.723 120.400 -0.087 0.000 2.087 55 D HA -0.114 4.526 4.640 0.000 0.000 0.192 55 D C 0.403 176.366 176.300 -0.562 0.000 0.993 55 D CA 1.813 55.617 54.000 -0.326 0.000 0.828 55 D CB -0.138 40.528 40.800 -0.224 0.000 0.968 55 D HN 0.327 nan 8.370 nan 0.000 0.448 56 F N -0.679 119.317 119.950 0.078 0.000 2.577 56 F HA 0.461 4.988 4.527 0.000 0.000 0.318 56 F C -0.241 175.590 175.800 0.052 0.000 1.065 56 F CA -1.226 56.808 58.000 0.057 0.000 0.929 56 F CB 1.737 40.763 39.000 0.043 0.000 1.237 56 F HN -0.275 nan 8.300 nan 0.000 0.468 57 L N 3.147 124.448 121.223 0.130 0.000 2.381 57 L HA 0.690 5.030 4.340 0.000 0.000 0.274 57 L C -1.705 175.102 176.870 -0.106 0.000 0.988 57 L CA -0.627 54.116 54.840 -0.163 0.000 0.824 57 L CB 1.211 43.078 42.059 -0.320 0.000 1.263 57 L HN 0.433 nan 8.230 nan 0.000 0.410 58 L N 7.449 128.587 121.223 -0.143 0.000 2.343 58 L HA 0.587 4.927 4.340 0.000 0.000 0.275 58 L C -1.410 175.397 176.870 -0.105 0.000 1.056 58 L CA -1.766 53.031 54.840 -0.073 0.000 0.804 58 L CB 0.851 42.898 42.059 -0.020 0.000 1.203 58 L HN 0.467 nan 8.230 nan 0.000 0.440 59 P HA -0.180 nan 4.420 nan 0.000 0.217 59 P C 0.671 177.937 177.300 -0.057 0.000 1.151 59 P CA 1.348 64.416 63.100 -0.053 0.000 0.849 59 P CB 0.035 31.718 31.700 -0.028 0.000 0.787 60 N N -1.466 117.204 118.700 -0.049 0.000 2.501 60 N HA 0.009 4.749 4.740 0.000 0.000 0.195 60 N C 1.291 176.761 175.510 -0.067 0.000 1.213 60 N CA 1.088 54.113 53.050 -0.042 0.000 0.864 60 N CB -0.710 37.765 38.487 -0.021 0.000 0.999 60 N HN 0.243 nan 8.380 nan 0.000 0.454 61 G N 0.549 109.278 108.800 -0.119 0.000 2.268 61 G HA2 -0.278 3.682 3.960 0.000 0.000 0.240 61 G HA3 -0.278 3.682 3.960 0.000 0.000 0.240 61 G C 0.061 174.810 174.900 -0.252 0.000 1.010 61 G CA 0.070 45.065 45.100 -0.175 0.000 0.618 61 G HN 0.395 nan 8.290 nan 0.000 0.516 62 I N 1.570 122.047 120.570 -0.155 0.000 2.752 62 I HA 0.241 4.411 4.170 0.000 0.000 0.289 62 I C 0.426 176.455 176.117 -0.146 0.000 1.197 62 I CA 0.187 61.426 61.300 -0.102 0.000 1.432 62 I CB 0.164 38.116 38.000 -0.079 0.000 1.359 62 I HN 0.048 nan 8.210 nan 0.000 0.571 63 F N 5.616 125.579 119.950 0.021 0.000 2.404 63 F HA 0.463 4.990 4.527 0.000 0.000 0.339 63 F C 0.122 175.980 175.800 0.097 0.000 1.105 63 F CA -0.485 57.554 58.000 0.065 0.000 1.087 63 F CB 1.460 40.497 39.000 0.063 0.000 1.143 63 F HN 0.012 nan 8.300 nan 0.000 0.491 64 V N 2.452 122.573 119.914 0.345 0.000 2.531 64 V HA 0.336 4.456 4.120 0.000 0.000 0.301 64 V C -0.815 175.486 176.094 0.345 0.000 1.034 64 V CA -0.809 61.683 62.300 0.319 0.000 0.865 64 V CB 1.762 33.772 31.823 0.311 0.000 0.995 64 V HN 0.618 nan 8.190 nan 0.000 0.424 65 E N 3.402 123.749 120.200 0.244 0.000 2.109 65 E HA 0.496 4.846 4.350 0.000 0.000 0.278 65 E C -0.028 176.607 176.600 0.058 0.000 0.954 65 E CA -0.331 56.185 56.400 0.194 0.000 0.779 65 E CB 1.343 31.169 29.700 0.210 0.000 1.093 65 E HN 0.810 nan 8.360 nan 0.000 0.401 66 T N 2.121 116.762 114.554 0.145 0.000 2.817 66 T HA 0.606 4.956 4.350 0.000 0.000 0.293 66 T C -0.102 174.583 174.700 -0.024 0.000 0.964 66 T CA -0.853 61.288 62.100 0.067 0.000 1.085 66 T CB 1.093 70.092 68.868 0.218 0.000 0.921 66 T HN 0.266 nan 8.240 nan 0.000 0.502 67 K N 1.466 121.790 120.400 -0.128 0.000 2.468 67 K HA 0.677 4.997 4.320 0.000 0.000 0.252 67 K C 0.473 177.141 176.600 0.114 0.000 0.932 67 K CA -0.447 55.786 56.287 -0.090 0.000 0.794 67 K CB 1.812 34.063 32.500 -0.414 0.000 1.241 67 K HN 0.760 nan 8.250 nan 0.000 0.428 68 G N 2.156 111.058 108.800 0.170 0.000 2.992 68 G HA2 0.160 4.120 3.960 0.000 0.000 0.195 68 G HA3 0.160 4.120 3.960 0.000 0.000 0.195 68 G C -0.772 174.344 174.900 0.361 0.000 2.032 68 G CA -0.228 45.014 45.100 0.237 0.000 0.831 68 G HN 0.466 nan 8.290 nan 0.000 0.647 69 L N -0.165 121.243 121.223 0.307 0.000 2.426 69 L HA 0.474 4.814 4.340 0.000 0.000 0.271 69 L C -1.156 175.920 176.870 0.343 0.000 1.169 69 L CA -0.587 54.489 54.840 0.392 0.000 0.836 69 L CB 1.066 43.280 42.059 0.258 0.000 1.112 69 L HN 0.392 nan 8.230 nan 0.000 0.465 70 W N 5.475 126.749 121.300 -0.043 0.000 2.443 70 W HA 0.526 5.186 4.660 0.000 0.000 0.303 70 W C 0.104 176.488 176.519 -0.226 0.000 0.991 70 W CA -0.592 56.558 57.345 -0.325 0.000 1.522 70 W CB 0.103 29.047 29.460 -0.860 0.000 1.315 70 W HN 0.765 nan 8.180 nan 0.000 0.419 71 E N 0.821 120.998 120.200 -0.038 0.000 2.438 71 E HA 0.069 4.419 4.350 0.000 0.000 0.261 71 E C 1.331 177.725 176.600 -0.343 0.000 1.103 71 E CA 0.753 57.077 56.400 -0.126 0.000 0.959 71 E CB 0.545 30.217 29.700 -0.048 0.000 0.958 71 E HN 0.516 nan 8.360 nan 0.000 0.447 72 S N 0.501 116.043 115.700 -0.263 0.000 2.365 72 S HA -0.198 4.272 4.470 0.000 0.000 0.225 72 S C 1.382 175.785 174.600 -0.329 0.000 1.039 72 S CA 2.103 60.111 58.200 -0.319 0.000 1.033 72 S CB -0.302 62.783 63.200 -0.191 0.000 0.887 72 S HN 0.699 nan 8.310 nan 0.000 0.447 73 D N 0.850 121.114 120.400 -0.227 0.000 2.264 73 D HA -0.051 4.589 4.640 0.000 0.000 0.208 73 D C 1.651 177.821 176.300 -0.217 0.000 0.966 73 D CA 0.728 54.609 54.000 -0.197 0.000 0.864 73 D CB -0.529 40.185 40.800 -0.144 0.000 0.933 73 D HN 0.484 nan 8.370 nan 0.000 0.499 74 D N 0.694 120.950 120.400 -0.240 0.000 2.123 74 D HA -0.070 4.570 4.640 0.000 0.000 0.200 74 D C 1.941 178.108 176.300 -0.223 0.000 0.976 74 D CA 0.541 54.453 54.000 -0.147 0.000 0.831 74 D CB 0.281 41.069 40.800 -0.020 0.000 0.974 74 D HN 0.117 nan 8.370 nan 0.000 0.469 75 R N 0.349 120.395 120.500 -0.756 0.000 2.075 75 R HA -0.051 4.289 4.340 0.000 0.000 0.232 75 R C 2.523 178.642 176.300 -0.301 0.000 1.126 75 R CA 1.059 56.590 56.100 -0.948 0.000 0.963 75 R CB 0.032 29.357 30.300 -1.625 0.000 0.858 75 R HN 0.141 nan 8.270 nan 0.000 0.435 76 K N 0.807 121.038 120.400 -0.282 0.000 2.063 76 K HA -0.200 4.120 4.320 0.000 0.000 0.208 76 K C 2.105 178.631 176.600 -0.124 0.000 1.048 76 K CA 1.398 57.590 56.287 -0.157 0.000 0.928 76 K CB -0.134 32.269 32.500 -0.160 0.000 0.713 76 K HN 0.085 nan 8.250 nan 0.000 0.442 77 K N 0.751 121.056 120.400 -0.157 0.000 2.074 77 K HA -0.239 4.081 4.320 0.000 0.000 0.209 77 K C 1.866 178.323 176.600 -0.239 0.000 1.048 77 K CA 1.828 57.988 56.287 -0.212 0.000 0.926 77 K CB -0.139 32.192 32.500 -0.282 0.000 0.713 77 K HN 0.238 nan 8.250 nan 0.000 0.444 78 H N 0.357 119.354 119.070 -0.121 0.000 2.387 78 H HA -0.027 4.529 4.556 0.000 0.000 0.299 78 H C 1.906 177.228 175.328 -0.009 0.000 1.090 78 H CA 1.766 57.792 56.048 -0.035 0.000 1.332 78 H CB 0.036 29.905 29.762 0.178 0.000 1.386 78 H HN 0.132 nan 8.280 nan 0.000 0.516 79 L N -0.295 120.968 121.223 0.068 0.000 2.093 79 L HA -0.140 4.200 4.340 0.000 0.000 0.208 79 L C 2.021 178.865 176.870 -0.044 0.000 1.085 79 L CA 0.744 55.581 54.840 -0.005 0.000 0.755 79 L CB -0.357 41.651 42.059 -0.084 0.000 0.904 79 L HN 0.290 nan 8.230 nan 0.000 0.435 80 L N -0.275 120.902 121.223 -0.077 0.000 2.027 80 L HA -0.221 4.119 4.340 0.000 0.000 0.206 80 L C 2.503 179.291 176.870 -0.136 0.000 1.074 80 L CA 1.375 56.153 54.840 -0.103 0.000 0.745 80 L CB -0.373 41.620 42.059 -0.111 0.000 0.898 80 L HN 0.199 nan 8.230 nan 0.000 0.433 81 I N -0.116 120.375 120.570 -0.132 0.000 2.286 81 I HA -0.314 3.856 4.170 0.000 0.000 0.248 81 I C 3.311 179.381 176.117 -0.079 0.000 1.115 81 I CA 1.362 62.591 61.300 -0.119 0.000 1.392 81 I CB -0.535 37.419 38.000 -0.076 0.000 1.065 81 I HN 0.250 nan 8.210 nan 0.000 0.418 82 R N 0.407 120.892 120.500 -0.025 0.000 2.075 82 R HA -0.166 4.174 4.340 0.000 0.000 0.232 82 R C 2.086 178.374 176.300 -0.020 0.000 1.126 82 R CA 1.661 57.770 56.100 0.016 0.000 0.963 82 R CB -1.240 29.092 30.300 0.054 0.000 0.858 82 R HN 0.359 nan 8.270 nan 0.000 0.435 83 E N 0.523 120.691 120.200 -0.053 0.000 2.107 83 E HA -0.144 4.206 4.350 0.000 0.000 0.191 83 E C 1.956 178.491 176.600 -0.109 0.000 0.982 83 E CA 1.511 57.876 56.400 -0.060 0.000 0.809 83 E CB 0.042 29.708 29.700 -0.056 0.000 0.756 83 E HN 0.786 nan 8.360 nan 0.000 0.459 84 Q N -1.023 118.640 119.800 -0.229 0.000 2.302 84 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 84 Q C 0.081 175.794 176.000 -0.479 0.000 0.936 84 Q CA 0.609 56.162 55.803 -0.416 0.000 0.886 84 Q CB 0.423 28.777 28.738 -0.639 0.000 0.986 84 Q HN 0.265 nan 8.270 nan 0.000 0.487 85 H N -1.589 117.482 119.070 0.001 0.000 2.511 85 H HA 0.209 4.765 4.556 0.000 0.000 0.228 85 H C -2.158 173.177 175.328 0.012 0.000 1.424 85 H CA -2.129 53.921 56.048 0.003 0.000 1.321 85 H CB 0.658 30.414 29.762 -0.009 0.000 1.720 85 H HN 0.074 nan 8.280 nan 0.000 0.512 86 P HA -0.159 nan 4.420 nan 0.000 0.222 86 P C 1.667 179.012 177.300 0.075 0.000 1.142 86 P CA 1.966 65.106 63.100 0.066 0.000 0.788 86 P CB 0.312 32.039 31.700 0.044 0.000 0.767 87 E N 0.058 120.312 120.200 0.090 0.000 2.106 87 E HA -0.081 4.269 4.350 0.000 0.000 0.192 87 E C 1.044 177.698 176.600 0.091 0.000 0.984 87 E CA 0.587 57.033 56.400 0.078 0.000 0.806 87 E CB -1.140 28.603 29.700 0.070 0.000 0.750 87 E HN 0.215 nan 8.360 nan 0.000 0.458 88 L N 1.359 122.646 121.223 0.106 0.000 2.461 88 L HA 0.231 4.571 4.340 0.000 0.000 0.272 88 L C -0.024 176.926 176.870 0.134 0.000 1.197 88 L CA -0.242 54.674 54.840 0.126 0.000 0.836 88 L CB 0.858 42.947 42.059 0.050 0.000 1.105 88 L HN 0.244 nan 8.230 nan 0.000 0.477 89 D N 4.032 124.552 120.400 0.199 0.000 2.464 89 D HA 0.384 5.024 4.640 0.000 0.000 0.243 89 D C -0.739 175.684 176.300 0.204 0.000 1.104 89 D CA -0.271 53.808 54.000 0.133 0.000 0.883 89 D CB 0.652 41.489 40.800 0.062 0.000 1.050 89 D HN 0.259 nan 8.370 nan 0.000 0.524 90 I N 3.825 124.495 120.570 0.166 0.000 2.362 90 I HA 0.405 4.575 4.170 0.000 0.000 0.289 90 I C 0.579 176.776 176.117 0.133 0.000 0.994 90 I CA -0.694 60.737 61.300 0.218 0.000 1.158 90 I CB 1.437 39.589 38.000 0.254 0.000 1.315 90 I HN 0.017 nan 8.210 nan 0.000 0.451 91 R N 6.123 126.671 120.500 0.080 0.000 2.919 91 R HA 0.797 5.137 4.340 0.000 0.000 0.260 91 R C -1.078 175.260 176.300 0.063 0.000 1.067 91 R CA -1.043 55.050 56.100 -0.012 0.000 1.003 91 R CB 2.522 32.588 30.300 -0.389 0.000 1.192 91 R HN 0.466 nan 8.270 nan 0.000 0.488 92 I N 0.854 121.446 120.570 0.037 0.000 2.545 92 I HA 0.327 4.497 4.170 0.000 0.000 0.292 92 I C -0.776 175.242 176.117 -0.165 0.000 1.040 92 I CA -1.102 60.043 61.300 -0.258 0.000 1.068 92 I CB 2.407 39.870 38.000 -0.895 0.000 1.251 92 I HN 0.154 nan 8.210 nan 0.000 0.424 93 V N 6.381 126.163 119.914 -0.220 0.000 2.334 93 V HA 0.395 4.515 4.120 0.000 0.000 0.281 93 V C -0.358 175.616 176.094 -0.199 0.000 1.016 93 V CA -0.407 61.829 62.300 -0.106 0.000 0.832 93 V CB 0.812 32.603 31.823 -0.052 0.000 0.999 93 V HN 0.385 nan 8.190 nan 0.000 0.439 94 F N 1.933 121.921 119.950 0.063 0.000 2.378 94 F HA 0.330 4.857 4.527 0.000 0.000 0.325 94 F C 1.799 177.640 175.800 0.069 0.000 1.097 94 F CA -0.049 57.988 58.000 0.061 0.000 1.079 94 F CB 1.525 40.599 39.000 0.123 0.000 1.240 94 F HN 0.416 nan 8.300 nan 0.000 0.519 95 S N -0.092 115.785 115.700 0.295 0.000 2.383 95 S HA -0.102 4.368 4.470 0.000 0.000 0.227 95 S C 0.532 175.232 174.600 0.167 0.000 1.026 95 S CA 1.143 59.449 58.200 0.177 0.000 0.981 95 S CB -0.076 63.216 63.200 0.153 0.000 0.818 95 S HN 0.489 nan 8.310 nan 0.000 0.472 96 S N 0.216 116.040 115.700 0.207 0.000 2.680 96 S HA 0.278 4.748 4.470 0.000 0.000 0.262 96 S C 0.562 175.154 174.600 -0.013 0.000 1.138 96 S CA -0.421 57.834 58.200 0.092 0.000 1.072 96 S CB 1.055 64.259 63.200 0.007 0.000 1.097 96 S HN 0.251 nan 8.310 nan 0.000 0.468 97 S N 4.334 120.026 115.700 -0.013 0.000 2.555 97 S HA 0.023 4.493 4.470 0.000 0.000 0.230 97 S C 1.415 175.844 174.600 -0.284 0.000 0.978 97 S CA 0.053 58.069 58.200 -0.306 0.000 0.934 97 S CB -0.249 62.972 63.200 0.035 0.000 0.766 97 S HN 0.768 nan 8.310 nan 0.000 0.533 98 R N 1.034 121.423 120.500 -0.185 0.000 2.240 98 R HA 0.123 4.463 4.340 0.000 0.000 0.203 98 R C 0.200 176.315 176.300 -0.308 0.000 1.011 98 R CA 0.376 56.367 56.100 -0.182 0.000 1.007 98 R CB -0.522 29.720 30.300 -0.096 0.000 0.911 98 R HN 0.291 nan 8.270 nan 0.000 0.468 99 T N 2.396 116.670 114.554 -0.466 0.000 2.939 99 T HA -0.032 4.318 4.350 0.000 0.000 0.312 99 T C 0.462 174.707 174.700 -0.758 0.000 1.064 99 T CA 0.532 62.248 62.100 -0.639 0.000 1.136 99 T CB 0.541 68.865 68.868 -0.907 0.000 1.035 99 T HN -0.074 nan 8.240 nan 0.000 0.538 100 K N 2.821 122.932 120.400 -0.481 0.000 2.154 100 K HA 0.269 4.589 4.320 0.000 0.000 0.264 100 K C 1.647 178.066 176.600 -0.301 0.000 1.008 100 K CA -0.471 55.598 56.287 -0.364 0.000 0.937 100 K CB 0.808 33.141 32.500 -0.278 0.000 1.002 100 K HN 0.485 nan 8.250 nan 0.000 0.469 101 L N 1.285 122.380 121.223 -0.214 0.000 2.013 101 L HA -0.207 4.133 4.340 0.000 0.000 0.212 101 L C 0.557 177.464 176.870 0.062 0.000 1.073 101 L CA 1.588 56.420 54.840 -0.013 0.000 0.753 101 L CB -0.545 41.437 42.059 -0.129 0.000 0.890 101 L HN 0.639 nan 8.230 nan 0.000 0.432 102 Y N -6.329 113.977 120.300 0.010 0.000 2.638 102 Y HA 0.509 5.059 4.550 0.000 0.000 0.335 102 Y C 0.903 176.796 175.900 -0.012 0.000 1.155 102 Y CA -1.024 57.078 58.100 0.003 0.000 1.046 102 Y CB 0.846 39.302 38.460 -0.007 0.000 1.303 102 Y HN -0.257 nan 8.280 nan 0.000 0.460 103 K N 1.093 121.598 120.400 0.176 0.000 2.108 103 K HA -0.219 4.101 4.320 0.000 0.000 0.219 103 K C 1.579 178.213 176.600 0.057 0.000 1.054 103 K CA 2.677 59.020 56.287 0.093 0.000 0.945 103 K CB -1.910 30.652 32.500 0.104 0.000 0.728 103 K HN 1.322 nan 8.250 nan 0.000 0.462 104 G N -0.361 108.544 108.800 0.175 0.000 3.088 104 G HA2 0.289 4.249 3.960 0.000 0.000 0.217 104 G HA3 0.289 4.249 3.960 0.000 0.000 0.217 104 G C 0.708 175.578 174.900 -0.050 0.000 1.159 104 G CA 0.810 45.969 45.100 0.100 0.000 0.760 104 G HN 0.682 nan 8.290 nan 0.000 0.550 105 S N 1.553 116.945 115.700 -0.515 0.000 2.558 105 S HA 0.180 4.650 4.470 0.000 0.000 0.291 105 S C -0.975 173.419 174.600 -0.343 0.000 1.306 105 S CA -0.556 57.130 58.200 -0.858 0.000 1.056 105 S CB 1.254 63.559 63.200 -1.492 0.000 0.836 105 S HN 0.170 nan 8.310 nan 0.000 0.504 106 P HA 0.189 nan 4.420 nan 0.000 0.266 106 P C -0.137 177.104 177.300 -0.098 0.000 1.381 106 P CA -0.002 63.033 63.100 -0.108 0.000 0.940 106 P CB 0.144 31.816 31.700 -0.047 0.000 1.435 107 T N -0.827 113.642 114.554 -0.141 0.000 2.916 107 T HA 0.495 4.845 4.350 0.000 0.000 0.305 107 T C -0.517 174.119 174.700 -0.106 0.000 1.119 107 T CA -0.330 61.722 62.100 -0.080 0.000 1.008 107 T CB 1.598 70.463 68.868 -0.005 0.000 1.129 107 T HN 0.019 nan 8.240 nan 0.000 0.480 108 S N 3.305 118.961 115.700 -0.074 0.000 2.722 108 S HA 0.454 4.924 4.470 0.000 0.000 0.292 108 S C 1.070 175.681 174.600 0.018 0.000 1.135 108 S CA -0.801 57.322 58.200 -0.128 0.000 1.003 108 S CB 0.594 63.695 63.200 -0.164 0.000 1.067 108 S HN 0.809 nan 8.310 nan 0.000 0.546 109 Y N 0.571 120.743 120.300 -0.214 0.000 2.128 109 Y HA -0.102 4.448 4.550 0.000 0.000 0.284 109 Y C 2.812 178.483 175.900 -0.382 0.000 1.154 109 Y CA 0.595 58.544 58.100 -0.253 0.000 1.149 109 Y CB -0.831 37.134 38.460 -0.826 0.000 0.976 109 Y HN 0.886 nan 8.280 nan 0.000 0.505 110 G N 0.037 108.567 108.800 -0.450 0.000 2.440 110 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 110 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 110 G C 1.289 175.981 174.900 -0.346 0.000 1.154 110 G CA 1.062 45.677 45.100 -0.809 0.000 0.767 110 G HN 0.421 nan 8.290 nan 0.000 0.552 111 E N -0.502 119.652 120.200 -0.078 0.000 2.077 111 E HA -0.106 4.244 4.350 0.000 0.000 0.193 111 E C 2.066 178.711 176.600 0.076 0.000 0.989 111 E CA 0.739 57.153 56.400 0.022 0.000 0.800 111 E CB -0.239 29.481 29.700 0.032 0.000 0.746 111 E HN 0.456 nan 8.360 nan 0.000 0.452 112 F N 1.282 121.246 119.950 0.025 0.000 2.069 112 F HA -0.288 4.239 4.527 0.000 0.000 0.298 112 F C 2.281 178.209 175.800 0.213 0.000 1.113 112 F CA 1.400 59.489 58.000 0.149 0.000 1.214 112 F CB -0.430 38.690 39.000 0.200 0.000 0.978 112 F HN 0.040 nan 8.300 nan 0.000 0.474 113 C N 0.795 120.251 119.300 0.260 0.000 2.413 113 C HA -0.190 4.270 4.460 0.000 0.000 0.276 113 C C 2.663 177.735 174.990 0.137 0.000 1.248 113 C CA 1.469 60.603 59.018 0.194 0.000 1.742 113 C CB -1.281 26.479 27.740 0.032 0.000 2.017 113 C HN 0.551 nan 8.230 nan 0.000 0.481 114 E N 1.005 121.273 120.200 0.113 0.000 2.051 114 E HA -0.167 4.183 4.350 0.000 0.000 0.192 114 E C 2.541 179.137 176.600 -0.007 0.000 0.991 114 E CA 1.738 58.225 56.400 0.145 0.000 0.799 114 E CB -0.248 29.553 29.700 0.167 0.000 0.748 114 E HN 0.719 nan 8.360 nan 0.000 0.449 115 K N 1.343 121.662 120.400 -0.136 0.000 2.280 115 K HA -0.129 4.191 4.320 0.000 0.000 0.202 115 K C 1.437 177.714 176.600 -0.540 0.000 1.047 115 K CA 1.437 57.522 56.287 -0.336 0.000 0.942 115 K CB -0.671 31.565 32.500 -0.440 0.000 0.739 115 K HN 0.278 nan 8.250 nan 0.000 0.457 116 H N -1.579 117.365 119.070 -0.210 0.000 2.592 116 H HA 0.286 4.842 4.556 0.000 0.000 0.279 116 H C 1.187 176.485 175.328 -0.051 0.000 1.089 116 H CA 0.175 56.111 56.048 -0.187 0.000 1.150 116 H CB 0.602 30.146 29.762 -0.364 0.000 1.575 116 H HN 0.551 nan 8.280 nan 0.000 0.547 117 G N 1.886 110.726 108.800 0.067 0.000 2.198 117 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 117 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 117 G C 0.132 175.115 174.900 0.139 0.000 1.025 117 G CA 0.129 45.285 45.100 0.095 0.000 0.769 117 G HN 0.358 nan 8.290 nan 0.000 0.507 118 I N 0.312 121.002 120.570 0.200 0.000 2.331 118 I HA 0.275 4.445 4.170 0.000 0.000 0.292 118 I C 0.737 177.045 176.117 0.318 0.000 0.998 118 I CA -0.646 60.793 61.300 0.231 0.000 1.267 118 I CB 1.195 39.362 38.000 0.279 0.000 1.386 118 I HN -0.027 nan 8.210 nan 0.000 0.476 119 K N 6.964 127.487 120.400 0.205 0.000 2.298 119 K HA 0.495 4.815 4.320 0.000 0.000 0.280 119 K C -0.787 176.055 176.600 0.404 0.000 1.032 119 K CA -0.059 56.352 56.287 0.206 0.000 0.958 119 K CB 0.815 33.248 32.500 -0.112 0.000 0.978 119 K HN 0.468 nan 8.250 nan 0.000 0.472 120 F N -0.668 119.510 119.950 0.380 0.000 2.685 120 F HA 0.812 5.339 4.527 0.000 0.000 0.315 120 F C -1.293 174.761 175.800 0.424 0.000 1.126 120 F CA -1.110 57.156 58.000 0.444 0.000 0.950 120 F CB 1.214 40.475 39.000 0.436 0.000 1.360 120 F HN 0.513 nan 8.300 nan 0.000 0.469 121 A N 0.807 123.796 122.820 0.281 0.000 2.568 121 A HA 0.733 5.053 4.320 0.000 0.000 0.291 121 A C -2.197 175.499 177.584 0.188 0.000 1.159 121 A CA -0.739 51.285 52.037 -0.022 0.000 0.679 121 A CB 1.485 20.234 19.000 -0.418 0.000 1.285 121 A HN 0.744 nan 8.150 nan 0.000 0.428 122 D N 0.224 120.665 120.400 0.069 0.000 2.433 122 D HA 0.600 5.240 4.640 0.000 0.000 0.236 122 D C 0.130 176.437 176.300 0.012 0.000 1.026 122 D CA -0.073 53.999 54.000 0.120 0.000 0.884 122 D CB 1.518 42.395 40.800 0.128 0.000 1.384 122 D HN 0.495 nan 8.370 nan 0.000 0.477 123 K N -0.561 119.859 120.400 0.035 0.000 7.952 123 K HA -0.228 4.092 4.320 0.000 0.000 0.482 123 K C 0.007 176.571 176.600 -0.060 0.000 0.374 123 K CA 1.529 57.812 56.287 -0.007 0.000 1.938 123 K CB -1.304 31.186 32.500 -0.018 0.000 0.742 123 K HN 0.519 nan 8.250 nan 0.000 0.896 124 L N -0.032 121.123 121.223 -0.114 0.000 2.397 124 L HA 0.529 4.869 4.340 0.000 0.000 0.251 124 L C 0.084 176.794 176.870 -0.267 0.000 1.064 124 L CA -1.210 53.529 54.840 -0.168 0.000 0.859 124 L CB 1.564 43.532 42.059 -0.152 0.000 1.468 124 L HN -0.017 nan 8.230 nan 0.000 0.411 125 I N 1.889 122.290 120.570 -0.283 0.000 2.471 125 I HA 0.182 4.352 4.170 0.000 0.000 0.286 125 I C -2.026 173.809 176.117 -0.470 0.000 1.079 125 I CA -1.463 59.599 61.300 -0.396 0.000 1.398 125 I CB 0.647 38.536 38.000 -0.185 0.000 1.403 125 I HN 0.216 nan 8.210 nan 0.000 0.530 126 P HA 0.041 nan 4.420 nan 0.000 0.269 126 P C 0.367 177.455 177.300 -0.353 0.000 1.209 126 P CA -0.080 62.647 63.100 -0.621 0.000 0.776 126 P CB 0.925 32.063 31.700 -0.936 0.000 0.876 127 A N 2.706 125.409 122.820 -0.196 0.000 1.930 127 A HA -0.192 4.128 4.320 0.000 0.000 0.217 127 A C 1.739 179.314 177.584 -0.014 0.000 1.175 127 A CA 1.498 53.484 52.037 -0.085 0.000 0.627 127 A CB -0.986 17.973 19.000 -0.068 0.000 0.815 127 A HN 0.573 nan 8.150 nan 0.000 0.443 128 E N -0.677 119.516 120.200 -0.011 0.000 2.209 128 E HA -0.218 4.132 4.350 0.000 0.000 0.196 128 E C 1.487 178.229 176.600 0.236 0.000 0.993 128 E CA 1.305 57.760 56.400 0.091 0.000 0.819 128 E CB -0.307 29.452 29.700 0.098 0.000 0.745 128 E HN 0.841 nan 8.360 nan 0.000 0.477 129 W N 0.515 121.797 121.300 -0.031 0.000 2.413 129 W HA 0.079 4.739 4.660 0.000 0.000 0.315 129 W C 2.078 178.581 176.519 -0.026 0.000 1.186 129 W CA 0.260 57.589 57.345 -0.026 0.000 1.326 129 W CB -1.090 28.353 29.460 -0.029 0.000 1.153 129 W HN 0.030 nan 8.180 nan 0.000 0.489 130 I N 0.996 121.699 120.570 0.221 0.000 2.335 130 I HA -0.292 3.879 4.170 0.000 0.000 0.251 130 I C 2.426 178.582 176.117 0.066 0.000 1.129 130 I CA 1.979 63.342 61.300 0.105 0.000 1.402 130 I CB -1.059 36.971 38.000 0.052 0.000 1.069 130 I HN 0.033 nan 8.210 nan 0.000 0.424 131 K N 1.075 121.515 120.400 0.068 0.000 2.487 131 K HA 0.090 4.410 4.320 0.000 0.000 0.192 131 K C 0.652 177.276 176.600 0.040 0.000 1.027 131 K CA 0.317 56.629 56.287 0.042 0.000 1.054 131 K CB -0.763 31.757 32.500 0.034 0.000 0.824 131 K HN 0.411 nan 8.250 nan 0.000 0.510 132 E N 1.140 121.371 120.200 0.052 0.000 2.398 132 E HA 0.120 4.470 4.350 0.000 0.000 0.263 132 E C -2.338 174.270 176.600 0.013 0.000 1.046 132 E CA -2.034 54.384 56.400 0.031 0.000 0.908 132 E CB 0.506 30.218 29.700 0.021 0.000 0.963 132 E HN 0.177 nan 8.360 nan 0.000 0.431 133 P HA -0.062 nan 4.420 nan 0.000 0.263 133 P C -0.663 176.634 177.300 -0.005 0.000 1.195 133 P CA 0.281 63.382 63.100 0.001 0.000 0.762 133 P CB 0.354 32.055 31.700 0.001 0.000 0.799 134 K N 2.448 122.844 120.400 -0.007 0.000 2.489 134 K HA 0.310 4.630 4.320 0.000 0.000 0.278 134 K C 0.238 176.831 176.600 -0.013 0.000 1.000 134 K CA 0.222 56.501 56.287 -0.014 0.000 1.012 134 K CB 0.065 32.556 32.500 -0.015 0.000 0.903 134 K HN 0.366 nan 8.250 nan 0.000 0.485 135 K N 2.136 122.525 120.400 -0.017 0.000 2.238 135 K HA 0.445 4.765 4.320 0.000 0.000 0.239 135 K C -0.338 176.259 176.600 -0.005 0.000 0.987 135 K CA -0.086 56.197 56.287 -0.007 0.000 0.857 135 K CB 0.920 33.418 32.500 -0.003 0.000 1.154 135 K HN 0.802 nan 8.250 nan 0.000 0.439 136 E N -0.166 120.038 120.200 0.007 0.000 2.229 136 E HA 0.562 4.912 4.350 0.000 0.000 0.283 136 E C -0.079 176.539 176.600 0.029 0.000 1.030 136 E CA -0.167 56.240 56.400 0.011 0.000 0.836 136 E CB 0.706 30.414 29.700 0.013 0.000 1.068 136 E HN 1.748 nan 8.360 nan 0.000 0.401 137 V N 1.960 121.893 119.914 0.031 0.000 2.311 137 V HA 0.741 4.861 4.120 0.000 0.000 0.275 137 V C -0.698 175.434 176.094 0.063 0.000 1.022 137 V CA -1.204 61.141 62.300 0.075 0.000 0.830 137 V CB 1.109 32.976 31.823 0.072 0.000 1.012 137 V HN 0.800 nan 8.190 nan 0.000 0.452 138 P HA 0.440 nan 4.420 nan 0.000 0.244 138 P C 0.854 178.168 177.300 0.023 0.000 1.723 138 P CA 1.065 64.183 63.100 0.029 0.000 1.110 138 P CB -1.067 30.641 31.700 0.014 0.000 1.972 139 F N 0.067 120.038 119.950 0.035 0.000 2.408 139 F HA 0.031 4.558 4.527 0.000 0.000 0.300 139 F C 2.111 177.913 175.800 0.004 0.000 1.090 139 F CA 1.982 60.002 58.000 0.033 0.000 1.427 139 F CB -1.612 37.411 39.000 0.038 0.000 1.070 139 F HN 0.530 nan 8.300 nan 0.000 0.549 140 D N -0.350 120.048 120.400 -0.002 0.000 2.149 140 D HA -0.180 4.460 4.640 0.000 0.000 0.198 140 D C 2.162 178.447 176.300 -0.025 0.000 0.990 140 D CA 1.223 55.217 54.000 -0.010 0.000 0.839 140 D CB -0.858 39.938 40.800 -0.007 0.000 0.948 140 D HN 0.573 nan 8.370 nan 0.000 0.460 141 R N -0.762 119.713 120.500 -0.042 0.000 2.313 141 R HA 0.363 4.703 4.340 0.000 0.000 0.199 141 R C 0.950 177.184 176.300 -0.110 0.000 0.958 141 R CA 0.508 56.560 56.100 -0.079 0.000 1.047 141 R CB -0.473 29.761 30.300 -0.111 0.000 0.955 141 R HN 0.514 nan 8.270 nan 0.000 0.481 142 L N -0.658 120.519 121.223 -0.076 0.000 2.298 142 L HA 0.869 5.209 4.340 0.000 0.000 0.268 142 L C -0.142 176.702 176.870 -0.044 0.000 1.010 142 L CA -0.582 54.212 54.840 -0.077 0.000 0.812 142 L CB 0.486 42.511 42.059 -0.057 0.000 1.331 142 L HN 0.088 nan 8.230 nan 0.000 0.450 143 K N 0.891 121.266 120.400 -0.041 0.000 2.450 143 K HA 0.817 5.137 4.320 0.000 0.000 0.257 143 K C 0.164 176.751 176.600 -0.021 0.000 0.953 143 K CA -0.127 56.144 56.287 -0.027 0.000 0.844 143 K CB 0.715 33.199 32.500 -0.027 0.000 1.103 143 K HN 2.211 nan 8.250 nan 0.000 0.429 144 R N 1.371 121.865 120.500 -0.011 0.000 2.484 144 R HA 0.561 4.901 4.340 0.000 0.000 0.293 144 R C 0.850 177.142 176.300 -0.014 0.000 1.023 144 R CA 0.562 56.658 56.100 -0.007 0.000 1.037 144 R CB -1.248 29.050 30.300 -0.003 0.000 0.951 144 R HN 1.416 nan 8.270 nan 0.000 0.418 145 K N 0.000 120.389 120.400 -0.018 0.000 2.780 145 K HA 0.000 4.320 4.320 0.000 0.000 0.191 145 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 145 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543