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 3kcm_1_D DATA FIRST_RESID 29 DATA SEQUENCE ENPAPDFTLN TLNGEVVKLS DLKGQVVIVN FWATWCPPCR EEIPSXXRLN DATA SEQUENCE AAXAGKPFRX LCVSIDEGGK VAVEEFFRKT GFTLPVLLDA DKRVGKLYGT DATA SEQUENCE TGVPETFVID RHGVILKKVV GAXEWDHPEV IAFLNNELSK AR 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 29 E HA 0.000 nan 4.350 nan 0.000 0.291 29 E C 0.000 176.603 176.600 0.006 0.000 1.382 29 E CA 0.000 56.403 56.400 0.004 0.000 0.976 29 E CB 0.000 29.703 29.700 0.006 0.000 0.812 30 N N 4.021 122.725 118.700 0.008 0.000 2.412 30 N HA 0.120 4.861 4.740 0.001 0.000 0.258 30 N C -2.090 173.424 175.510 0.007 0.000 1.236 30 N CA -0.150 52.901 53.050 0.001 0.000 0.882 30 N CB 0.104 38.587 38.487 -0.006 0.000 1.066 30 N HN 0.101 nan 8.380 nan 0.000 0.465 31 P HA 0.124 nan 4.420 nan 0.000 0.274 31 P C -0.789 176.507 177.300 -0.006 0.000 1.237 31 P CA -0.490 62.615 63.100 0.009 0.000 0.793 31 P CB 0.488 32.190 31.700 0.003 0.000 0.977 32 A N 2.754 125.581 122.820 0.011 0.000 2.483 32 A HA 0.322 4.642 4.320 0.001 0.000 0.238 32 A C -1.936 175.628 177.584 -0.032 0.000 1.070 32 A CA -0.984 51.048 52.037 -0.008 0.000 0.770 32 A CB -1.645 17.418 19.000 0.105 0.000 1.008 32 A HN 0.416 nan 8.150 nan 0.000 0.497 33 P HA 0.060 nan 4.420 nan 0.000 0.258 33 P C -0.641 176.767 177.300 0.179 0.000 1.187 33 P CA 0.267 63.339 63.100 -0.047 0.000 0.767 33 P CB 0.296 31.848 31.700 -0.246 0.000 0.770 34 D N 3.090 123.544 120.400 0.090 0.000 2.341 34 D HA 0.407 5.048 4.640 0.001 0.000 0.245 34 D C -0.582 175.791 176.300 0.121 0.000 1.106 34 D CA 0.032 54.035 54.000 0.006 0.000 0.905 34 D CB 0.197 40.970 40.800 -0.044 0.000 1.202 34 D HN 0.219 nan 8.370 nan 0.000 0.426 35 F N -1.054 118.934 119.950 0.063 0.000 2.685 35 F HA 0.646 5.174 4.527 0.001 0.000 0.315 35 F C -1.150 174.663 175.800 0.020 0.000 1.126 35 F CA -0.957 57.072 58.000 0.049 0.000 0.950 35 F CB 1.354 40.395 39.000 0.067 0.000 1.360 35 F HN 0.055 nan 8.300 nan 0.000 0.469 36 T N 2.811 117.511 114.554 0.243 0.000 2.881 36 T HA 0.744 5.095 4.350 0.001 0.000 0.291 36 T C -1.025 173.798 174.700 0.205 0.000 0.990 36 T CA -0.416 61.770 62.100 0.144 0.000 0.976 36 T CB 1.110 70.016 68.868 0.064 0.000 0.970 36 T HN 0.647 nan 8.240 nan 0.000 0.438 37 L N 2.617 123.958 121.223 0.196 0.000 2.415 37 L HA 0.553 4.894 4.340 0.001 0.000 0.256 37 L C 0.143 177.061 176.870 0.079 0.000 1.010 37 L CA -1.214 53.704 54.840 0.131 0.000 0.826 37 L CB 2.010 44.142 42.059 0.122 0.000 1.405 37 L HN 0.469 nan 8.230 nan 0.000 0.410 38 N N 0.211 118.942 118.700 0.050 0.000 2.444 38 N HA 0.298 5.039 4.740 0.001 0.000 0.255 38 N C -0.506 175.029 175.510 0.041 0.000 1.255 38 N CA 0.033 53.106 53.050 0.039 0.000 0.933 38 N CB 1.487 39.990 38.487 0.027 0.000 1.143 38 N HN 0.701 nan 8.380 nan 0.000 0.453 39 T N -2.299 112.281 114.554 0.042 0.000 2.919 39 T HA 0.341 4.692 4.350 0.001 0.000 0.282 39 T C 1.584 176.315 174.700 0.052 0.000 1.020 39 T CA -0.812 61.319 62.100 0.052 0.000 0.994 39 T CB 0.517 69.416 68.868 0.052 0.000 1.180 39 T HN 0.298 nan 8.240 nan 0.000 0.566 40 L N 0.430 121.696 121.223 0.072 0.000 2.353 40 L HA 0.020 4.361 4.340 0.001 0.000 0.220 40 L C 1.371 178.276 176.870 0.059 0.000 1.133 40 L CA 0.863 55.747 54.840 0.073 0.000 0.798 40 L CB -0.461 41.668 42.059 0.116 0.000 0.922 40 L HN 0.625 nan 8.230 nan 0.000 0.445 41 N N -0.236 118.495 118.700 0.052 0.000 2.234 41 N HA 0.155 4.896 4.740 0.001 0.000 0.227 41 N C 1.117 176.645 175.510 0.031 0.000 1.151 41 N CA 0.808 53.883 53.050 0.041 0.000 0.865 41 N CB 1.239 39.750 38.487 0.040 0.000 1.066 41 N HN 0.267 nan 8.380 nan 0.000 0.515 42 G N 1.041 109.859 108.800 0.030 0.000 2.141 42 G HA2 -0.281 3.680 3.960 0.001 0.000 0.242 42 G HA3 -0.281 3.680 3.960 0.001 0.000 0.242 42 G C -0.048 174.866 174.900 0.022 0.000 0.982 42 G CA 0.176 45.290 45.100 0.024 0.000 0.662 42 G HN 0.468 nan 8.290 nan 0.000 0.527 43 E N 0.056 120.270 120.200 0.024 0.000 2.242 43 E HA 0.611 4.962 4.350 0.001 0.000 0.275 43 E C 0.666 177.281 176.600 0.024 0.000 1.002 43 E CA -0.330 56.082 56.400 0.021 0.000 0.841 43 E CB 1.798 31.510 29.700 0.020 0.000 1.109 43 E HN 0.763 nan 8.360 nan 0.000 0.394 44 V N 0.785 120.712 119.914 0.021 0.000 2.850 44 V HA 0.727 4.848 4.120 0.001 0.000 0.315 44 V C -0.736 175.370 176.094 0.020 0.000 1.064 44 V CA -0.623 61.693 62.300 0.027 0.000 0.979 44 V CB 1.768 33.608 31.823 0.027 0.000 1.039 44 V HN 0.442 nan 8.190 nan 0.000 0.452 45 V N 3.152 123.084 119.914 0.030 0.000 2.577 45 V HA 0.580 4.701 4.120 0.001 0.000 0.303 45 V C -0.334 175.744 176.094 -0.027 0.000 1.042 45 V CA -0.587 61.716 62.300 0.005 0.000 0.872 45 V CB 1.715 33.549 31.823 0.019 0.000 0.998 45 V HN 1.170 nan 8.190 nan 0.000 0.423 46 K N 3.773 124.122 120.400 -0.085 0.000 2.270 46 K HA 0.549 4.870 4.320 0.001 0.000 0.255 46 K C 0.414 176.867 176.600 -0.246 0.000 0.936 46 K CA -0.714 55.472 56.287 -0.169 0.000 0.809 46 K CB 2.004 34.440 32.500 -0.107 0.000 1.131 46 K HN 0.438 nan 8.250 nan 0.000 0.427 47 L N 3.239 124.185 121.223 -0.461 0.000 2.093 47 L HA -0.074 4.267 4.340 0.001 0.000 0.208 47 L C 1.626 178.359 176.870 -0.229 0.000 1.085 47 L CA 1.838 56.423 54.840 -0.426 0.000 0.755 47 L CB -0.436 41.183 42.059 -0.733 0.000 0.904 47 L HN 0.907 nan 8.230 nan 0.000 0.435 48 S N 0.017 115.604 115.700 -0.190 0.000 2.372 48 S HA -0.247 4.224 4.470 0.001 0.000 0.227 48 S C 1.486 176.038 174.600 -0.080 0.000 1.044 48 S CA 1.686 59.823 58.200 -0.105 0.000 1.050 48 S CB -0.666 62.483 63.200 -0.084 0.000 0.901 48 S HN 0.558 nan 8.310 nan 0.000 0.447 49 D N 0.644 120.993 120.400 -0.085 0.000 2.389 49 D HA -0.033 4.607 4.640 0.001 0.000 0.221 49 D C 0.817 177.078 176.300 -0.064 0.000 0.974 49 D CA 0.528 54.490 54.000 -0.064 0.000 0.923 49 D CB -0.144 40.620 40.800 -0.060 0.000 0.892 49 D HN 0.237 nan 8.370 nan 0.000 0.518 50 L N 0.084 121.258 121.223 -0.081 0.000 2.667 50 L HA 0.051 4.392 4.340 0.001 0.000 0.232 50 L C 0.684 177.516 176.870 -0.063 0.000 1.138 50 L CA -0.015 54.778 54.840 -0.078 0.000 0.921 50 L CB -0.229 41.769 42.059 -0.103 0.000 1.180 50 L HN -0.325 nan 8.230 nan 0.000 0.487 51 K N -0.003 120.368 120.400 -0.048 0.000 2.561 51 K HA 0.335 4.656 4.320 0.001 0.000 0.280 51 K C 1.441 178.019 176.600 -0.038 0.000 0.975 51 K CA 0.683 56.953 56.287 -0.029 0.000 1.024 51 K CB -0.264 32.235 32.500 -0.002 0.000 0.883 51 K HN 0.602 nan 8.250 nan 0.000 0.496 52 G N 0.535 109.302 108.800 -0.055 0.000 2.199 52 G HA2 -0.260 3.701 3.960 0.001 0.000 0.254 52 G HA3 -0.260 3.701 3.960 0.001 0.000 0.254 52 G C -0.043 174.820 174.900 -0.062 0.000 0.982 52 G CA 0.504 45.567 45.100 -0.062 0.000 0.632 52 G HN 0.590 nan 8.290 nan 0.000 0.529 53 Q N -0.679 119.083 119.800 -0.063 0.000 2.399 53 Q HA 0.661 5.002 4.340 0.001 0.000 0.276 53 Q C -0.443 175.514 176.000 -0.071 0.000 1.098 53 Q CA -1.018 54.750 55.803 -0.058 0.000 0.827 53 Q CB 3.019 31.721 28.738 -0.060 0.000 1.386 53 Q HN 0.133 nan 8.270 nan 0.000 0.443 54 V N 2.005 121.887 119.914 -0.054 0.000 2.461 54 V HA 0.271 4.392 4.120 0.001 0.000 0.275 54 V C -0.302 175.669 176.094 -0.205 0.000 1.047 54 V CA -0.280 61.983 62.300 -0.061 0.000 0.955 54 V CB 1.097 32.941 31.823 0.034 0.000 0.988 54 V HN 0.462 nan 8.190 nan 0.000 0.471 55 V N 6.387 126.190 119.914 -0.185 0.000 2.680 55 V HA 0.557 4.678 4.120 0.001 0.000 0.309 55 V C -0.283 175.687 176.094 -0.207 0.000 1.052 55 V CA -0.631 61.497 62.300 -0.286 0.000 0.908 55 V CB 2.191 33.919 31.823 -0.158 0.000 1.001 55 V HN 0.652 nan 8.190 nan 0.000 0.431 56 I N 3.218 123.607 120.570 -0.303 0.000 2.406 56 I HA 0.494 4.665 4.170 0.001 0.000 0.290 56 I C -0.865 175.153 176.117 -0.164 0.000 0.999 56 I CA -0.744 60.462 61.300 -0.156 0.000 1.124 56 I CB 2.130 40.029 38.000 -0.169 0.000 1.289 56 I HN 0.293 nan 8.210 nan 0.000 0.441 57 V N 5.696 125.558 119.914 -0.087 0.000 2.357 57 V HA 0.363 4.484 4.120 0.001 0.000 0.284 57 V C -0.465 175.473 176.094 -0.259 0.000 1.018 57 V CA -0.609 61.562 62.300 -0.215 0.000 0.841 57 V CB 1.584 33.264 31.823 -0.239 0.000 0.991 57 V HN 0.726 nan 8.190 nan 0.000 0.437 58 N N 4.407 122.879 118.700 -0.380 0.000 2.354 58 N HA 0.531 5.272 4.740 0.001 0.000 0.287 58 N C -1.343 174.016 175.510 -0.252 0.000 1.016 58 N CA -0.411 52.499 53.050 -0.234 0.000 0.871 58 N CB 1.168 39.508 38.487 -0.245 0.000 1.299 58 N HN 0.330 nan 8.380 nan 0.000 0.482 59 F N 3.688 123.702 119.950 0.106 0.000 2.408 59 F HA 0.580 5.108 4.527 0.001 0.000 0.344 59 F C 0.087 175.979 175.800 0.152 0.000 1.112 59 F CA -0.312 57.737 58.000 0.082 0.000 1.096 59 F CB 0.853 39.873 39.000 0.034 0.000 1.129 59 F HN 0.401 nan 8.300 nan 0.000 0.486 60 W N 1.798 123.087 121.300 -0.018 0.000 3.066 60 W HA 0.843 5.504 4.660 0.001 0.000 0.330 60 W C -2.173 174.158 176.519 -0.314 0.000 1.253 60 W CA -1.858 55.395 57.345 -0.153 0.000 1.187 60 W CB 1.090 30.466 29.460 -0.140 0.000 1.434 60 W HN 0.747 nan 8.180 nan 0.000 0.572 61 A N 0.687 123.164 122.820 -0.572 0.000 2.539 61 A HA 0.547 4.868 4.320 0.001 0.000 0.296 61 A C 0.389 177.449 177.584 -0.872 0.000 1.073 61 A CA 0.100 51.448 52.037 -1.148 0.000 0.700 61 A CB 1.580 19.532 19.000 -1.747 0.000 1.296 61 A HN 0.681 nan 8.150 nan 0.000 0.405 62 T N 0.750 114.746 114.554 -0.930 0.000 2.737 62 T HA -0.131 4.220 4.350 0.001 0.000 0.269 62 T C 1.212 175.636 174.700 -0.461 0.000 1.040 62 T CA 2.533 64.201 62.100 -0.719 0.000 1.142 62 T CB -0.341 68.216 68.868 -0.518 0.000 0.861 62 T HN 0.759 nan 8.240 nan 0.000 0.456 63 W N -0.092 121.098 121.300 -0.183 0.000 3.290 63 W HA 0.408 5.069 4.660 0.001 0.000 0.287 63 W C 0.554 177.054 176.519 -0.033 0.000 1.288 63 W CA -0.901 56.389 57.345 -0.091 0.000 1.725 63 W CB -1.162 28.252 29.460 -0.077 0.000 1.103 63 W HN 0.204 nan 8.180 nan 0.000 0.670 64 C N 5.014 124.270 119.300 -0.073 0.000 2.246 64 C HA 0.346 4.806 4.460 0.001 0.000 0.329 64 C C -0.567 174.468 174.990 0.076 0.000 1.221 64 C CA -2.075 56.962 59.018 0.032 0.000 1.697 64 C CB 0.591 28.166 27.740 -0.276 0.000 2.312 64 C HN -0.096 nan 8.230 nan 0.000 0.509 65 P HA 0.015 nan 4.420 nan 0.000 0.216 65 P C -1.503 175.861 177.300 0.107 0.000 1.153 65 P CA 1.776 64.949 63.100 0.121 0.000 0.844 65 P CB -0.797 30.974 31.700 0.119 0.000 0.787 66 P HA -0.127 nan 4.420 nan 0.000 0.219 66 P C 1.080 178.436 177.300 0.092 0.000 1.146 66 P CA 1.144 64.296 63.100 0.087 0.000 0.808 66 P CB -0.651 31.098 31.700 0.082 0.000 0.779 67 C N -0.261 119.093 119.300 0.090 0.000 2.413 67 C HA -0.138 4.323 4.460 0.001 0.000 0.278 67 C C 2.670 177.718 174.990 0.096 0.000 1.224 67 C CA 0.894 59.971 59.018 0.098 0.000 1.732 67 C CB -1.618 26.195 27.740 0.121 0.000 2.050 67 C HN 0.278 nan 8.230 nan 0.000 0.463 68 R N 1.038 121.628 120.500 0.149 0.000 2.105 68 R HA -0.165 4.175 4.340 0.001 0.000 0.239 68 R C 2.004 178.405 176.300 0.169 0.000 1.135 68 R CA 1.527 57.785 56.100 0.264 0.000 0.967 68 R CB -0.501 30.006 30.300 0.346 0.000 0.861 68 R HN 0.674 nan 8.270 nan 0.000 0.442 69 E N 0.913 121.186 120.200 0.122 0.000 2.058 69 E HA -0.240 4.111 4.350 0.001 0.000 0.194 69 E C 2.013 178.631 176.600 0.030 0.000 0.997 69 E CA 1.751 58.198 56.400 0.078 0.000 0.801 69 E CB -0.030 29.713 29.700 0.071 0.000 0.746 69 E HN 0.567 nan 8.360 nan 0.000 0.450 70 E N 0.714 120.937 120.200 0.040 0.000 2.371 70 E HA -0.101 4.250 4.350 0.001 0.000 0.194 70 E C 2.011 178.593 176.600 -0.031 0.000 1.012 70 E CA 0.297 56.734 56.400 0.062 0.000 0.860 70 E CB -0.151 29.671 29.700 0.203 0.000 0.811 70 E HN 0.261 nan 8.360 nan 0.000 0.502 71 I N 1.990 122.460 120.570 -0.166 0.000 2.091 71 I HA -0.216 3.954 4.170 0.001 0.000 0.239 71 I C -0.328 175.541 176.117 -0.414 0.000 1.061 71 I CA 1.390 62.474 61.300 -0.360 0.000 1.317 71 I CB -1.345 36.356 38.000 -0.499 0.000 1.031 71 I HN 0.181 nan 8.210 nan 0.000 0.401 72 P HA -0.142 nan 4.420 nan 0.000 0.216 72 P C 0.919 178.119 177.300 -0.166 0.000 1.154 72 P CA 1.317 64.228 63.100 -0.316 0.000 0.865 72 P CB -0.248 31.332 31.700 -0.199 0.000 0.789 77 L N 2.103 123.298 121.223 -0.048 0.000 2.023 77 L HA 0.089 4.430 4.340 0.001 0.000 0.205 77 L C 1.785 178.571 176.870 -0.141 0.000 1.073 77 L CA 2.248 57.051 54.840 -0.062 0.000 0.745 77 L CB -0.607 41.463 42.059 0.017 0.000 0.900 77 L HN 0.086 nan 8.230 nan 0.000 0.435 78 N N 0.161 118.810 118.700 -0.084 0.000 2.043 78 N HA -0.208 4.533 4.740 0.001 0.000 0.193 78 N C 1.824 177.280 175.510 -0.091 0.000 1.037 78 N CA 1.952 54.974 53.050 -0.046 0.000 0.851 78 N CB -0.417 38.074 38.487 0.005 0.000 1.027 78 N HN 0.497 nan 8.380 nan 0.000 0.422 79 A N 0.118 122.890 122.820 -0.080 0.000 2.024 79 A HA 0.176 4.497 4.320 0.001 0.000 0.220 79 A C 1.356 178.884 177.584 -0.093 0.000 1.164 79 A CA 1.397 53.390 52.037 -0.073 0.000 0.643 79 A CB -1.067 17.895 19.000 -0.062 0.000 0.806 79 A HN 0.531 nan 8.150 nan 0.000 0.451 83 G N 1.271 110.072 108.800 0.001 0.000 2.168 83 G HA2 -0.247 3.713 3.960 0.001 0.000 0.257 83 G HA3 -0.247 3.713 3.960 0.001 0.000 0.257 83 G C 0.166 175.071 174.900 0.007 0.000 0.997 83 G CA 1.286 46.388 45.100 0.004 0.000 0.708 83 G HN 0.893 nan 8.290 nan 0.000 0.520 84 K N 0.079 120.489 120.400 0.017 0.000 2.185 84 K HA 0.493 4.814 4.320 0.001 0.000 0.240 84 K C -2.088 174.556 176.600 0.073 0.000 0.983 84 K CA -1.805 54.498 56.287 0.027 0.000 0.873 84 K CB 1.607 34.109 32.500 0.002 0.000 1.118 84 K HN -0.083 nan 8.250 nan 0.000 0.441 85 P HA 0.015 nan 4.420 nan 0.000 0.232 85 P C -1.225 176.144 177.300 0.115 0.000 1.738 85 P CA 0.310 63.447 63.100 0.062 0.000 0.948 85 P CB -0.599 31.114 31.700 0.022 0.000 1.943 86 F N 1.524 121.451 119.950 -0.039 0.000 2.539 86 F HA 0.550 5.078 4.527 0.002 0.000 0.318 86 F C -0.381 175.396 175.800 -0.038 0.000 1.135 86 F CA -0.962 57.014 58.000 -0.040 0.000 0.915 86 F CB 1.727 40.703 39.000 -0.039 0.000 1.176 86 F HN -0.243 nan 8.300 nan 0.000 0.440 90 C N 3.151 122.408 119.300 -0.071 0.000 2.176 90 C HA 0.448 4.909 4.460 0.001 0.000 0.329 90 C C 0.782 175.913 174.990 0.236 0.000 1.113 90 C CA -0.586 58.429 59.018 -0.004 0.000 1.562 90 C CB 0.448 28.135 27.740 -0.088 0.000 2.040 90 C HN 0.434 nan 8.230 nan 0.000 0.460 91 V N 4.125 124.055 119.914 0.027 0.000 2.427 91 V HA 0.246 4.367 4.120 0.001 0.000 0.268 91 V C 0.693 176.698 176.094 -0.148 0.000 1.046 91 V CA 0.312 62.550 62.300 -0.102 0.000 0.970 91 V CB 1.255 32.807 31.823 -0.452 0.000 1.001 91 V HN 0.874 nan 8.190 nan 0.000 0.476 92 S N 5.629 121.114 115.700 -0.358 0.000 2.513 92 S HA 0.403 4.874 4.470 0.001 0.000 0.276 92 S C 0.660 174.943 174.600 -0.528 0.000 1.254 92 S CA -0.730 56.870 58.200 -1.000 0.000 1.053 92 S CB 0.673 63.306 63.200 -0.946 0.000 0.958 92 S HN 0.691 nan 8.310 nan 0.000 0.491 93 I N 0.521 120.799 120.570 -0.487 0.000 3.855 93 I HA 0.425 4.596 4.170 0.001 0.000 0.327 93 I C -0.358 175.657 176.117 -0.170 0.000 1.359 93 I CA -0.627 60.537 61.300 -0.226 0.000 1.142 93 I CB -0.446 37.493 38.000 -0.102 0.000 1.041 93 I HN 0.374 nan 8.210 nan 0.000 0.403 94 D N 2.682 122.913 120.400 -0.281 0.000 2.450 94 D HA -0.034 4.607 4.640 0.001 0.000 0.247 94 D C 1.173 177.443 176.300 -0.049 0.000 1.162 94 D CA 0.355 54.275 54.000 -0.135 0.000 0.879 94 D CB 0.970 41.620 40.800 -0.250 0.000 1.163 94 D HN 0.312 nan 8.370 nan 0.000 0.472 95 E N 1.844 122.061 120.200 0.029 0.000 2.273 95 E HA -0.154 4.196 4.350 0.001 0.000 0.198 95 E C 1.736 178.328 176.600 -0.015 0.000 1.002 95 E CA 0.744 57.146 56.400 0.003 0.000 0.828 95 E CB 0.068 29.773 29.700 0.008 0.000 0.747 95 E HN 0.652 nan 8.360 nan 0.000 0.491 96 G N -0.184 108.606 108.800 -0.017 0.000 3.181 96 G HA2 0.213 4.174 3.960 0.001 0.000 0.219 96 G HA3 0.213 4.174 3.960 0.001 0.000 0.219 96 G C 0.846 175.723 174.900 -0.038 0.000 1.182 96 G CA 0.248 45.335 45.100 -0.021 0.000 0.791 96 G HN 0.481 nan 8.290 nan 0.000 0.537 97 G N 1.050 109.816 108.800 -0.057 0.000 2.632 97 G HA2 -0.459 3.502 3.960 0.001 0.000 0.322 97 G HA3 -0.459 3.502 3.960 0.001 0.000 0.322 97 G C 1.281 176.141 174.900 -0.067 0.000 1.326 97 G CA 0.974 46.035 45.100 -0.064 0.000 0.986 97 G HN 0.537 nan 8.290 nan 0.000 0.541 98 K N -0.461 119.916 120.400 -0.038 0.000 2.032 98 K HA -0.028 4.293 4.320 0.001 0.000 0.209 98 K C 2.787 179.377 176.600 -0.017 0.000 1.048 98 K CA 2.274 58.548 56.287 -0.022 0.000 0.927 98 K CB -0.421 32.079 32.500 -0.001 0.000 0.712 98 K HN 0.362 nan 8.250 nan 0.000 0.441 99 V N 1.418 121.326 119.914 -0.010 0.000 2.255 99 V HA -0.293 3.827 4.120 0.001 0.000 0.247 99 V C 2.512 178.606 176.094 0.000 0.000 1.051 99 V CA 2.078 64.379 62.300 0.002 0.000 1.018 99 V CB -0.968 30.858 31.823 0.004 0.000 0.641 99 V HN 0.527 nan 8.190 nan 0.000 0.445 100 A N -0.134 122.678 122.820 -0.015 0.000 1.873 100 A HA -0.209 4.112 4.320 0.001 0.000 0.218 100 A C 2.405 179.975 177.584 -0.024 0.000 1.193 100 A CA 2.426 54.453 52.037 -0.015 0.000 0.629 100 A CB -0.930 18.045 19.000 -0.042 0.000 0.826 100 A HN 0.335 nan 8.150 nan 0.000 0.447 101 V N -0.295 119.564 119.914 -0.093 0.000 2.392 101 V HA -0.247 3.874 4.120 0.001 0.000 0.249 101 V C 2.531 178.520 176.094 -0.176 0.000 1.059 101 V CA 2.480 64.684 62.300 -0.160 0.000 1.051 101 V CB -0.692 31.004 31.823 -0.211 0.000 0.658 101 V HN 0.705 nan 8.190 nan 0.000 0.455 102 E N -0.089 120.075 120.200 -0.059 0.000 2.152 102 E HA -0.147 4.203 4.350 0.001 0.000 0.192 102 E C 2.253 178.891 176.600 0.065 0.000 0.983 102 E CA 0.853 57.267 56.400 0.022 0.000 0.818 102 E CB -0.039 29.688 29.700 0.045 0.000 0.758 102 E HN 0.656 nan 8.360 nan 0.000 0.467 103 E N -0.277 119.961 120.200 0.064 0.000 2.106 103 E HA -0.187 4.163 4.350 0.001 0.000 0.192 103 E C 1.905 178.576 176.600 0.118 0.000 0.984 103 E CA 0.740 57.188 56.400 0.080 0.000 0.806 103 E CB -0.293 29.453 29.700 0.077 0.000 0.750 103 E HN 0.317 nan 8.360 nan 0.000 0.458 104 F N 1.533 121.483 119.950 -0.000 0.000 2.113 104 F HA -0.168 4.359 4.527 0.001 0.000 0.297 104 F C 2.019 177.915 175.800 0.161 0.000 1.103 104 F CA 1.079 59.106 58.000 0.045 0.000 1.248 104 F CB -0.240 38.784 39.000 0.040 0.000 0.999 104 F HN -0.165 nan 8.300 nan 0.000 0.475 105 F N 1.035 120.916 119.950 -0.114 0.000 2.202 105 F HA -0.132 4.395 4.527 0.001 0.000 0.301 105 F C 2.703 178.360 175.800 -0.237 0.000 1.082 105 F CA 1.393 59.263 58.000 -0.216 0.000 1.313 105 F CB -1.365 37.638 39.000 0.006 0.000 1.024 105 F HN 0.053 nan 8.300 nan 0.000 0.495 106 R N 0.694 121.223 120.500 0.049 0.000 2.092 106 R HA -0.148 4.193 4.340 0.001 0.000 0.231 106 R C 1.868 178.120 176.300 -0.081 0.000 1.119 106 R CA 1.459 57.557 56.100 -0.003 0.000 0.970 106 R CB -0.104 30.211 30.300 0.024 0.000 0.864 106 R HN 0.163 nan 8.270 nan 0.000 0.440 107 K N -0.925 119.399 120.400 -0.127 0.000 2.361 107 K HA 0.008 4.329 4.320 0.001 0.000 0.196 107 K C 1.605 178.049 176.600 -0.259 0.000 1.039 107 K CA 1.264 57.467 56.287 -0.140 0.000 1.001 107 K CB 0.577 33.038 32.500 -0.065 0.000 0.795 107 K HN 0.336 nan 8.250 nan 0.000 0.495 108 T N -4.397 109.875 114.554 -0.470 0.000 3.000 108 T HA 0.162 4.513 4.350 0.001 0.000 0.248 108 T C 1.349 175.681 174.700 -0.613 0.000 1.034 108 T CA 0.385 62.042 62.100 -0.738 0.000 1.060 108 T CB 0.558 68.497 68.868 -1.549 0.000 0.983 108 T HN 0.145 nan 8.240 nan 0.000 0.482 109 G N 1.481 110.036 108.800 -0.409 0.000 2.198 109 G HA2 -0.192 3.769 3.960 0.001 0.000 0.257 109 G HA3 -0.192 3.769 3.960 0.001 0.000 0.257 109 G C -0.073 174.726 174.900 -0.169 0.000 1.042 109 G CA -0.083 44.879 45.100 -0.231 0.000 0.791 109 G HN 0.633 nan 8.290 nan 0.000 0.502 110 F N -0.608 119.168 119.950 -0.290 0.000 2.380 110 F HA 0.750 5.277 4.527 0.001 0.000 0.321 110 F C 0.916 176.158 175.800 -0.930 0.000 1.103 110 F CA -0.164 57.568 58.000 -0.447 0.000 1.067 110 F CB 2.212 41.001 39.000 -0.352 0.000 1.265 110 F HN 0.165 nan 8.300 nan 0.000 0.517 111 T N 2.422 116.535 114.554 -0.735 0.000 3.097 111 T HA 0.654 5.005 4.350 0.001 0.000 0.332 111 T C -1.466 172.899 174.700 -0.559 0.000 1.269 111 T CA -0.500 61.010 62.100 -0.984 0.000 1.076 111 T CB 0.934 69.521 68.868 -0.469 0.000 1.209 111 T HN 0.555 nan 8.240 nan 0.000 0.474 112 L N 3.776 124.765 121.223 -0.391 0.000 2.568 112 L HA 0.633 4.973 4.340 0.001 0.000 0.257 112 L C -2.364 174.522 176.870 0.027 0.000 1.024 112 L CA -2.325 52.433 54.840 -0.138 0.000 0.854 112 L CB 2.642 44.619 42.059 -0.137 0.000 1.460 112 L HN 0.458 nan 8.230 nan 0.000 0.409 113 P HA 0.174 nan 4.420 nan 0.000 0.273 113 P C -0.860 176.491 177.300 0.085 0.000 1.319 113 P CA -0.033 63.095 63.100 0.046 0.000 0.885 113 P CB 0.676 32.379 31.700 0.006 0.000 1.015 114 V N 5.366 125.377 119.914 0.161 0.000 2.483 114 V HA 0.376 4.497 4.120 0.001 0.000 0.295 114 V C 0.582 176.753 176.094 0.128 0.000 1.035 114 V CA -0.670 61.759 62.300 0.215 0.000 0.896 114 V CB 1.742 33.767 31.823 0.336 0.000 0.986 114 V HN 0.360 nan 8.190 nan 0.000 0.447 115 L N 4.922 126.201 121.223 0.093 0.000 2.322 115 L HA 0.646 4.986 4.340 0.001 0.000 0.269 115 L C -0.764 176.105 176.870 -0.002 0.000 1.012 115 L CA -0.717 54.145 54.840 0.036 0.000 0.815 115 L CB 1.889 43.953 42.059 0.008 0.000 1.295 115 L HN 0.376 nan 8.230 nan 0.000 0.438 116 L N 0.951 122.163 121.223 -0.019 0.000 2.317 116 L HA 0.416 4.757 4.340 0.001 0.000 0.281 116 L C -0.639 176.191 176.870 -0.068 0.000 1.024 116 L CA -0.174 54.632 54.840 -0.056 0.000 0.810 116 L CB 1.639 43.674 42.059 -0.040 0.000 1.240 116 L HN 0.567 nan 8.230 nan 0.000 0.427 117 D N 1.057 121.401 120.400 -0.092 0.000 2.837 117 D HA 0.291 4.931 4.640 0.001 0.000 0.340 117 D C 1.190 177.454 176.300 -0.061 0.000 1.451 117 D CA 0.155 54.112 54.000 -0.070 0.000 0.798 117 D CB 0.885 41.643 40.800 -0.070 0.000 1.169 117 D HN 0.549 nan 8.370 nan 0.000 0.449 118 A N 0.865 123.648 122.820 -0.062 0.000 1.971 118 A HA -0.253 4.068 4.320 0.001 0.000 0.222 118 A C 1.700 179.266 177.584 -0.030 0.000 1.182 118 A CA 2.137 54.143 52.037 -0.051 0.000 0.649 118 A CB -0.432 18.543 19.000 -0.042 0.000 0.818 118 A HN 0.504 nan 8.150 nan 0.000 0.458 119 D N -2.003 118.383 120.400 -0.023 0.000 2.324 119 D HA 0.022 4.662 4.640 0.001 0.000 0.235 119 D C 0.496 176.787 176.300 -0.015 0.000 1.095 119 D CA 0.555 54.546 54.000 -0.015 0.000 0.871 119 D CB -0.032 40.762 40.800 -0.010 0.000 0.906 119 D HN 0.335 nan 8.370 nan 0.000 0.522 120 K N -1.140 119.248 120.400 -0.021 0.000 3.529 120 K HA -0.287 4.034 4.320 0.001 0.000 0.313 120 K C 1.436 178.016 176.600 -0.033 0.000 1.316 120 K CA 1.065 57.336 56.287 -0.027 0.000 0.988 120 K CB -2.508 29.981 32.500 -0.020 0.000 1.252 120 K HN 0.330 nan 8.250 nan 0.000 0.438 121 R N 1.398 121.887 120.500 -0.018 0.000 2.091 121 R HA -0.035 4.306 4.340 0.001 0.000 0.238 121 R C 2.250 178.549 176.300 -0.002 0.000 1.136 121 R CA 1.853 57.949 56.100 -0.007 0.000 0.959 121 R CB -0.920 29.385 30.300 0.007 0.000 0.856 121 R HN 0.285 nan 8.270 nan 0.000 0.437 122 V N 0.099 120.007 119.914 -0.010 0.000 2.453 122 V HA 0.047 4.168 4.120 0.001 0.000 0.247 122 V C 2.801 178.876 176.094 -0.032 0.000 1.048 122 V CA 1.840 64.141 62.300 0.002 0.000 1.049 122 V CB -1.186 30.545 31.823 -0.153 0.000 0.672 122 V HN 0.717 nan 8.190 nan 0.000 0.457 123 G N 0.149 108.851 108.800 -0.165 0.000 2.491 123 G HA2 -0.286 3.675 3.960 0.001 0.000 0.218 123 G HA3 -0.286 3.675 3.960 0.001 0.000 0.218 123 G C 1.632 176.371 174.900 -0.269 0.000 1.180 123 G CA 0.973 45.778 45.100 -0.491 0.000 0.774 123 G HN 0.461 nan 8.290 nan 0.000 0.562 124 K N -0.495 119.833 120.400 -0.120 0.000 2.147 124 K HA 0.002 4.323 4.320 0.001 0.000 0.205 124 K C 2.369 178.946 176.600 -0.039 0.000 1.049 124 K CA 0.732 56.980 56.287 -0.064 0.000 0.936 124 K CB -0.207 32.273 32.500 -0.034 0.000 0.722 124 K HN 0.271 nan 8.250 nan 0.000 0.446 125 L N -0.237 120.984 121.223 -0.004 0.000 2.217 125 L HA -0.095 4.246 4.340 0.001 0.000 0.211 125 L C 1.340 178.193 176.870 -0.028 0.000 1.107 125 L CA 1.431 56.287 54.840 0.027 0.000 0.783 125 L CB -0.092 42.037 42.059 0.116 0.000 0.919 125 L HN 0.090 nan 8.230 nan 0.000 0.442 126 Y N 0.084 120.261 120.300 -0.205 0.000 2.471 126 Y HA 0.329 4.880 4.550 0.001 0.000 0.286 126 Y C 1.747 177.576 175.900 -0.117 0.000 1.188 126 Y CA -0.003 57.937 58.100 -0.268 0.000 1.286 126 Y CB -0.466 37.683 38.460 -0.518 0.000 1.072 126 Y HN 0.219 nan 8.280 nan 0.000 0.517 127 G N 1.166 109.961 108.800 -0.009 0.000 2.283 127 G HA2 -0.339 3.622 3.960 0.001 0.000 0.280 127 G HA3 -0.339 3.622 3.960 0.001 0.000 0.280 127 G C 0.387 175.312 174.900 0.043 0.000 1.029 127 G CA 0.488 45.600 45.100 0.021 0.000 0.840 127 G HN 0.479 nan 8.290 nan 0.000 0.505 128 T N -2.058 112.477 114.554 -0.032 0.000 2.916 128 T HA 0.477 4.828 4.350 0.001 0.000 0.303 128 T C 1.497 176.190 174.700 -0.012 0.000 1.025 128 T CA 0.854 62.933 62.100 -0.035 0.000 1.142 128 T CB 1.428 70.166 68.868 -0.217 0.000 0.947 128 T HN 0.962 nan 8.240 nan 0.000 0.544 129 T N -0.186 114.383 114.554 0.024 0.000 3.023 129 T HA 0.546 4.897 4.350 0.001 0.000 0.253 129 T C 0.914 175.640 174.700 0.044 0.000 1.038 129 T CA 0.042 62.159 62.100 0.028 0.000 0.962 129 T CB 0.165 69.053 68.868 0.033 0.000 1.018 129 T HN 1.153 nan 8.240 nan 0.000 0.521 130 G N 0.777 109.610 108.800 0.056 0.000 2.554 130 G HA2 0.544 4.505 3.960 0.001 0.000 0.306 130 G HA3 0.544 4.505 3.960 0.001 0.000 0.306 130 G C -1.768 173.187 174.900 0.091 0.000 1.320 130 G CA -0.175 44.977 45.100 0.087 0.000 0.800 130 G HN 0.830 nan 8.290 nan 0.000 0.481 131 V N -2.572 117.403 119.914 0.102 0.000 2.876 131 V HA 0.845 4.965 4.120 0.001 0.000 0.312 131 V C -2.887 173.262 176.094 0.091 0.000 1.085 131 V CA -2.370 59.983 62.300 0.088 0.000 0.945 131 V CB 1.753 33.573 31.823 -0.004 0.000 1.017 131 V HN 0.574 nan 8.190 nan 0.000 0.428 132 P HA 0.523 nan 4.420 nan 0.000 0.280 132 P C -0.941 176.464 177.300 0.175 0.000 1.244 132 P CA 0.087 63.284 63.100 0.162 0.000 0.784 132 P CB 0.695 32.498 31.700 0.171 0.000 0.913 133 E N 1.232 121.572 120.200 0.233 0.000 2.263 133 E HA 0.470 4.821 4.350 0.001 0.000 0.268 133 E C -1.294 175.478 176.600 0.288 0.000 0.884 133 E CA -0.504 56.026 56.400 0.216 0.000 0.766 133 E CB 1.249 31.084 29.700 0.225 0.000 1.196 133 E HN 0.237 nan 8.360 nan 0.000 0.416 134 T N 3.617 118.242 114.554 0.119 0.000 2.881 134 T HA 0.507 4.858 4.350 0.001 0.000 0.290 134 T C -1.326 173.392 174.700 0.029 0.000 1.000 134 T CA -0.469 61.713 62.100 0.137 0.000 0.978 134 T CB 0.363 69.276 68.868 0.074 0.000 0.997 134 T HN 0.231 nan 8.240 nan 0.000 0.443 135 F N 1.791 121.838 119.950 0.161 0.000 2.482 135 F HA 0.608 5.136 4.527 0.002 0.000 0.331 135 F C -0.020 175.875 175.800 0.157 0.000 1.115 135 F CA -1.032 57.095 58.000 0.212 0.000 0.955 135 F CB 1.508 40.698 39.000 0.316 0.000 1.136 135 F HN 0.176 nan 8.300 nan 0.000 0.452 136 V N 4.934 125.059 119.914 0.351 0.000 2.472 136 V HA 0.510 4.630 4.120 0.001 0.000 0.290 136 V C -0.005 176.241 176.094 0.253 0.000 1.037 136 V CA -0.715 61.752 62.300 0.279 0.000 0.908 136 V CB 1.656 33.699 31.823 0.366 0.000 0.985 136 V HN 0.550 nan 8.190 nan 0.000 0.454 137 I N 3.717 124.385 120.570 0.162 0.000 2.533 137 I HA 0.401 4.571 4.170 0.001 0.000 0.290 137 I C -0.602 175.555 176.117 0.068 0.000 1.056 137 I CA -0.780 60.600 61.300 0.133 0.000 1.057 137 I CB 2.256 40.326 38.000 0.117 0.000 1.240 137 I HN 0.737 nan 8.210 nan 0.000 0.423 138 D N 4.827 125.268 120.400 0.070 0.000 2.377 138 D HA 0.089 4.730 4.640 0.001 0.000 0.245 138 D C 1.220 177.506 176.300 -0.023 0.000 1.196 138 D CA -0.624 53.388 54.000 0.020 0.000 0.962 138 D CB 0.668 41.496 40.800 0.047 0.000 1.127 138 D HN 0.647 nan 8.370 nan 0.000 0.471 139 R N -0.089 120.351 120.500 -0.101 0.000 2.170 139 R HA -0.223 4.117 4.340 0.001 0.000 0.242 139 R C 0.919 177.115 176.300 -0.174 0.000 1.145 139 R CA 1.515 57.513 56.100 -0.169 0.000 0.984 139 R CB -0.825 29.327 30.300 -0.246 0.000 0.869 139 R HN 0.613 nan 8.270 nan 0.000 0.455 140 H N -0.597 118.474 119.070 0.002 0.000 2.539 140 H HA 0.226 4.783 4.556 0.001 0.000 0.267 140 H C 0.858 176.187 175.328 0.000 0.000 0.982 140 H CA 0.258 56.307 56.048 0.001 0.000 1.146 140 H CB 0.811 30.577 29.762 0.007 0.000 1.382 140 H HN 0.598 nan 8.280 nan 0.000 0.577 141 G N 0.720 109.575 108.800 0.092 0.000 2.147 141 G HA2 -0.275 3.686 3.960 0.001 0.000 0.244 141 G HA3 -0.275 3.686 3.960 0.001 0.000 0.244 141 G C -0.073 174.874 174.900 0.077 0.000 1.005 141 G CA 0.288 45.423 45.100 0.060 0.000 0.713 141 G HN 0.227 nan 8.290 nan 0.000 0.515 142 V N 1.229 121.205 119.914 0.103 0.000 2.539 142 V HA 0.523 4.644 4.120 0.001 0.000 0.292 142 V C 1.241 177.412 176.094 0.129 0.000 1.045 142 V CA -0.913 61.448 62.300 0.102 0.000 0.945 142 V CB 1.762 33.647 31.823 0.103 0.000 0.993 142 V HN 0.305 nan 8.190 nan 0.000 0.464 143 I N 4.053 124.710 120.570 0.146 0.000 2.556 143 I HA 0.041 4.212 4.170 0.001 0.000 0.284 143 I C 0.795 177.035 176.117 0.205 0.000 1.114 143 I CA 0.351 61.781 61.300 0.217 0.000 1.418 143 I CB 0.870 39.032 38.000 0.270 0.000 1.394 143 I HN 0.647 nan 8.210 nan 0.000 0.552 144 L N 6.682 128.045 121.223 0.233 0.000 2.609 144 L HA 0.376 4.717 4.340 0.001 0.000 0.230 144 L C 0.225 177.234 176.870 0.232 0.000 1.064 144 L CA 0.710 55.684 54.840 0.223 0.000 0.873 144 L CB 0.245 42.444 42.059 0.234 0.000 1.139 144 L HN 0.578 nan 8.230 nan 0.000 0.490 145 K N 0.515 121.065 120.400 0.249 0.000 2.557 145 K HA 0.336 4.657 4.320 0.001 0.000 0.257 145 K C -1.601 175.085 176.600 0.143 0.000 0.933 145 K CA -0.652 55.742 56.287 0.178 0.000 0.820 145 K CB 1.400 34.005 32.500 0.176 0.000 1.330 145 K HN -0.035 nan 8.250 nan 0.000 0.432 146 K N 3.825 124.240 120.400 0.024 0.000 2.323 146 K HA 0.468 4.789 4.320 0.001 0.000 0.259 146 K C -1.660 174.866 176.600 -0.123 0.000 0.947 146 K CA -0.721 55.455 56.287 -0.185 0.000 0.819 146 K CB 1.839 34.197 32.500 -0.237 0.000 1.109 146 K HN 0.347 nan 8.250 nan 0.000 0.429 147 V N 4.504 124.354 119.914 -0.108 0.000 2.487 147 V HA 0.364 4.485 4.120 0.001 0.000 0.298 147 V C -0.747 175.343 176.094 -0.005 0.000 1.028 147 V CA -0.911 61.386 62.300 -0.004 0.000 0.860 147 V CB 1.852 33.767 31.823 0.154 0.000 0.991 147 V HN 0.566 nan 8.190 nan 0.000 0.427 148 V N 4.482 124.390 119.914 -0.009 0.000 2.417 148 V HA 0.946 5.067 4.120 0.001 0.000 0.291 148 V C 0.561 176.677 176.094 0.036 0.000 1.024 148 V CA 0.683 62.991 62.300 0.014 0.000 0.861 148 V CB 0.985 32.806 31.823 -0.002 0.000 0.985 148 V HN 1.350 nan 8.190 nan 0.000 0.436 149 G N 4.090 112.935 108.800 0.075 0.000 2.661 149 G HA2 0.328 4.289 3.960 0.001 0.000 0.685 149 G HA3 0.328 4.289 3.960 0.001 0.000 0.685 149 G C -0.095 174.862 174.900 0.095 0.000 1.298 149 G CA -0.193 44.950 45.100 0.071 0.000 0.855 149 G HN 1.426 nan 8.290 nan 0.000 0.560 153 W N 1.414 122.594 121.300 -0.200 0.000 2.770 153 W HA -0.036 4.625 4.660 0.002 0.000 0.256 153 W C 1.645 178.117 176.519 -0.077 0.000 1.291 153 W CA 0.821 58.107 57.345 -0.099 0.000 1.396 153 W CB 0.379 29.801 29.460 -0.063 0.000 1.114 153 W HN 0.427 nan 8.180 nan 0.000 0.637 154 D N -1.213 119.217 120.400 0.049 0.000 2.363 154 D HA -0.107 4.534 4.640 0.001 0.000 0.220 154 D C 0.054 176.408 176.300 0.088 0.000 0.994 154 D CA 0.468 54.493 54.000 0.042 0.000 0.890 154 D CB -1.326 39.479 40.800 0.007 0.000 0.906 154 D HN 0.201 nan 8.370 nan 0.000 0.530 155 H N 0.957 120.028 119.070 0.001 0.000 2.928 155 H HA 0.023 4.580 4.556 0.001 0.000 0.338 155 H C -1.265 174.062 175.328 -0.001 0.000 1.047 155 H CA -1.379 54.657 56.048 -0.020 0.000 1.435 155 H CB 1.117 30.844 29.762 -0.058 0.000 1.428 155 H HN -0.084 nan 8.280 nan 0.000 0.590 156 P HA -0.209 nan 4.420 nan 0.000 0.217 156 P C 1.480 178.814 177.300 0.056 0.000 1.151 156 P CA 1.093 64.222 63.100 0.049 0.000 0.849 156 P CB 0.235 31.935 31.700 0.001 0.000 0.787 157 E N -0.838 119.389 120.200 0.044 0.000 2.085 157 E HA -0.136 4.215 4.350 0.001 0.000 0.194 157 E C 2.126 178.791 176.600 0.107 0.000 0.994 157 E CA 1.424 57.853 56.400 0.048 0.000 0.801 157 E CB -1.509 28.191 29.700 -0.001 0.000 0.743 157 E HN 0.140 nan 8.360 nan 0.000 0.453 158 V N 1.088 121.080 119.914 0.130 0.000 2.270 158 V HA -0.228 3.893 4.120 0.001 0.000 0.245 158 V C 2.383 178.615 176.094 0.229 0.000 1.043 158 V CA 1.621 64.048 62.300 0.212 0.000 1.014 158 V CB -0.595 31.349 31.823 0.203 0.000 0.645 158 V HN 0.387 nan 8.190 nan 0.000 0.447 159 I N 0.990 121.643 120.570 0.140 0.000 2.194 159 I HA -0.266 3.905 4.170 0.001 0.000 0.246 159 I C 2.674 178.836 176.117 0.075 0.000 1.093 159 I CA 2.155 63.501 61.300 0.076 0.000 1.355 159 I CB -1.660 36.360 38.000 0.034 0.000 1.046 159 I HN 0.344 nan 8.210 nan 0.000 0.413 160 A N 0.276 123.157 122.820 0.101 0.000 1.930 160 A HA -0.219 4.102 4.320 0.001 0.000 0.217 160 A C 2.257 179.923 177.584 0.136 0.000 1.175 160 A CA 1.066 53.157 52.037 0.091 0.000 0.627 160 A CB -0.882 18.168 19.000 0.082 0.000 0.815 160 A HN 0.387 nan 8.150 nan 0.000 0.443 161 F N 0.629 120.603 119.950 0.040 0.000 2.084 161 F HA -0.082 4.446 4.527 0.001 0.000 0.296 161 F C 1.790 177.630 175.800 0.066 0.000 1.111 161 F CA 1.668 59.700 58.000 0.054 0.000 1.224 161 F CB -0.465 38.576 39.000 0.067 0.000 0.991 161 F HN 0.121 nan 8.300 nan 0.000 0.471 162 L N 0.526 121.709 121.223 -0.067 0.000 2.083 162 L HA -0.241 4.100 4.340 0.001 0.000 0.209 162 L C 2.293 179.090 176.870 -0.121 0.000 1.083 162 L CA 1.238 55.983 54.840 -0.158 0.000 0.752 162 L CB -0.920 41.159 42.059 0.034 0.000 0.899 162 L HN 0.181 nan 8.230 nan 0.000 0.433 163 N N 0.114 118.775 118.700 -0.064 0.000 2.166 163 N HA -0.214 4.527 4.740 0.001 0.000 0.186 163 N C 1.661 177.133 175.510 -0.063 0.000 1.019 163 N CA 1.476 54.493 53.050 -0.055 0.000 0.856 163 N CB -0.543 37.925 38.487 -0.032 0.000 0.993 163 N HN 0.346 nan 8.380 nan 0.000 0.426 164 N N 1.058 119.716 118.700 -0.069 0.000 2.166 164 N HA -0.157 4.584 4.740 0.001 0.000 0.186 164 N C 1.499 176.945 175.510 -0.106 0.000 1.019 164 N CA 0.931 53.945 53.050 -0.060 0.000 0.856 164 N CB 0.002 38.481 38.487 -0.014 0.000 0.993 164 N HN 0.081 nan 8.380 nan 0.000 0.426 165 E N -0.517 119.557 120.200 -0.209 0.000 2.208 165 E HA -0.002 4.349 4.350 0.001 0.000 0.193 165 E C 1.532 178.062 176.600 -0.116 0.000 0.988 165 E CA 0.466 56.741 56.400 -0.210 0.000 0.828 165 E CB -0.182 29.291 29.700 -0.378 0.000 0.763 165 E HN 0.310 nan 8.360 nan 0.000 0.478 166 L N 0.152 121.323 121.223 -0.086 0.000 2.179 166 L HA -0.045 4.296 4.340 0.001 0.000 0.208 166 L C 2.147 178.991 176.870 -0.045 0.000 1.096 166 L CA 1.501 56.313 54.840 -0.046 0.000 0.779 166 L CB -0.610 41.435 42.059 -0.024 0.000 0.922 166 L HN 0.188 nan 8.230 nan 0.000 0.443 167 S N -1.254 114.420 115.700 -0.045 0.000 2.493 167 S HA -0.193 4.277 4.470 0.001 0.000 0.243 167 S C 1.493 176.075 174.600 -0.030 0.000 0.991 167 S CA 0.845 59.026 58.200 -0.032 0.000 0.957 167 S CB -0.539 62.647 63.200 -0.025 0.000 0.756 167 S HN 0.415 nan 8.310 nan 0.000 0.521 168 K N 1.815 122.190 120.400 -0.042 0.000 2.684 168 K HA 0.443 4.764 4.320 0.001 0.000 0.215 168 K C 0.122 176.690 176.600 -0.054 0.000 1.073 168 K CA -0.064 56.200 56.287 -0.038 0.000 1.197 168 K CB 0.227 32.704 32.500 -0.038 0.000 0.955 168 K HN 0.468 nan 8.250 nan 0.000 0.473 169 A N 1.408 124.199 122.820 -0.048 0.000 2.440 169 A HA 0.557 4.878 4.320 0.001 0.000 0.251 169 A C 0.533 178.103 177.584 -0.022 0.000 1.089 169 A CA -0.165 51.843 52.037 -0.047 0.000 0.779 169 A CB 0.284 19.261 19.000 -0.037 0.000 1.022 169 A HN 0.529 nan 8.150 nan 0.000 0.492 170 R N 0.000 120.493 120.500 -0.012 0.000 2.786 170 R HA 0.000 4.341 4.340 0.001 0.000 0.208 170 R CA 0.000 56.105 56.100 0.009 0.000 0.921 170 R CB 0.000 30.317 30.300 0.027 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535