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 3cxh_1_P DATA FIRST_RESID 31 DATA SEQUENCE KSTYRTPNFD DVLKENNDAD KGRSYAYFMV GAMGLLSSAG AKSTVETFIS DATA SEQUENCE SMTATADVLA MAKVEVNLAA IPLGKNVVVK WQGKPVFIRH RTPHEIQEAN DATA SEQUENCE SVDMSALKDP QTDADRVKDP QWLIMLGICT HLGcVPIGEA GDFGGWFCPc DATA SEQUENCE HGSHYDISGR IRKGPAPLNL EIPAYEFDGD KVIVG 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.608 176.600 0.013 0.000 0.988 31 K CA 0.000 56.292 56.287 0.008 0.000 0.838 31 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 32 S N 1.484 117.205 115.700 0.034 0.000 2.549 32 S HA 0.053 4.524 4.470 0.002 0.000 0.279 32 S C 1.413 176.022 174.600 0.014 0.000 1.321 32 S CA 0.352 58.586 58.200 0.056 0.000 1.054 32 S CB 0.826 64.107 63.200 0.135 0.000 0.899 32 S HN 0.633 nan 8.310 nan 0.000 0.497 33 T N 2.896 117.402 114.554 -0.080 0.000 3.051 33 T HA -0.070 4.281 4.350 0.002 0.000 0.269 33 T C 1.148 175.731 174.700 -0.195 0.000 1.127 33 T CA 0.996 62.994 62.100 -0.170 0.000 1.107 33 T CB -0.490 68.218 68.868 -0.267 0.000 0.898 33 T HN 0.731 nan 8.240 nan 0.000 0.517 34 Y N 1.677 121.987 120.300 0.016 0.000 2.516 34 Y HA 0.271 4.822 4.550 0.002 0.000 0.291 34 Y C 1.522 177.435 175.900 0.021 0.000 1.131 34 Y CA -0.134 57.977 58.100 0.018 0.000 1.281 34 Y CB -0.104 38.364 38.460 0.013 0.000 1.013 34 Y HN 0.100 nan 8.280 nan 0.000 0.554 35 R N 1.059 121.642 120.500 0.138 0.000 2.408 35 R HA 0.193 4.534 4.340 0.002 0.000 0.308 35 R C -0.217 176.122 176.300 0.065 0.000 1.210 35 R CA -0.136 56.019 56.100 0.091 0.000 1.115 35 R CB 0.021 30.360 30.300 0.066 0.000 1.127 35 R HN -0.016 nan 8.270 nan 0.000 0.523 36 T N 5.516 120.121 114.554 0.085 0.000 2.902 36 T HA 0.080 4.431 4.350 0.002 0.000 0.301 36 T C -1.330 173.412 174.700 0.070 0.000 1.012 36 T CA -0.855 61.308 62.100 0.105 0.000 1.151 36 T CB 0.382 69.345 68.868 0.158 0.000 0.946 36 T HN 0.384 nan 8.240 nan 0.000 0.542 37 P HA 0.042 nan 4.420 nan 0.000 0.271 37 P C -0.078 177.116 177.300 -0.176 0.000 1.244 37 P CA -0.587 62.439 63.100 -0.124 0.000 0.793 37 P CB 0.517 32.078 31.700 -0.233 0.000 0.984 38 N N 0.597 119.174 118.700 -0.204 0.000 2.420 38 N HA 0.046 4.787 4.740 0.002 0.000 0.262 38 N C -0.542 174.811 175.510 -0.262 0.000 1.144 38 N CA -0.137 52.829 53.050 -0.141 0.000 0.952 38 N CB -0.048 38.389 38.487 -0.084 0.000 1.081 38 N HN 0.259 nan 8.380 nan 0.000 0.480 39 F N 1.671 121.619 119.950 -0.003 0.000 2.698 39 F HA 0.207 4.735 4.527 0.002 0.000 0.304 39 F C 1.401 177.198 175.800 -0.007 0.000 1.108 39 F CA -0.643 57.354 58.000 -0.004 0.000 1.263 39 F CB 0.570 39.567 39.000 -0.005 0.000 1.013 39 F HN 0.434 nan 8.300 nan 0.000 0.532 40 D N 1.065 121.541 120.400 0.126 0.000 2.116 40 D HA -0.218 4.423 4.640 0.002 0.000 0.193 40 D C 1.980 178.315 176.300 0.059 0.000 0.998 40 D CA 1.922 55.968 54.000 0.077 0.000 0.836 40 D CB -0.273 40.551 40.800 0.041 0.000 0.951 40 D HN 0.421 nan 8.370 nan 0.000 0.449 41 D N 0.350 120.778 120.400 0.048 0.000 2.310 41 D HA -0.097 4.545 4.640 0.002 0.000 0.212 41 D C 1.845 178.173 176.300 0.047 0.000 0.965 41 D CA 0.497 54.518 54.000 0.034 0.000 0.879 41 D CB -0.079 40.732 40.800 0.020 0.000 0.921 41 D HN 0.174 nan 8.370 nan 0.000 0.510 42 V N 0.405 120.369 119.914 0.084 0.000 2.795 42 V HA 0.101 4.222 4.120 0.002 0.000 0.243 42 V C 1.531 177.655 176.094 0.050 0.000 1.069 42 V CA 0.112 62.463 62.300 0.085 0.000 1.089 42 V CB -0.002 31.919 31.823 0.164 0.000 0.756 42 V HN 0.086 nan 8.190 nan 0.000 0.471 43 L N 1.866 123.123 121.223 0.057 0.000 2.436 43 L HA 0.298 4.639 4.340 0.002 0.000 0.265 43 L C 0.355 177.224 176.870 -0.001 0.000 1.168 43 L CA -0.022 54.827 54.840 0.015 0.000 0.815 43 L CB 0.656 42.730 42.059 0.024 0.000 1.109 43 L HN 0.306 nan 8.230 nan 0.000 0.462 44 K N 1.387 121.773 120.400 -0.024 0.000 2.123 44 K HA 0.384 4.705 4.320 0.002 0.000 0.259 44 K C -0.568 176.014 176.600 -0.030 0.000 0.960 44 K CA -0.851 55.416 56.287 -0.034 0.000 0.872 44 K CB 1.862 34.327 32.500 -0.060 0.000 1.079 44 K HN 0.445 nan 8.250 nan 0.000 0.440 45 E N 1.744 121.928 120.200 -0.027 0.000 2.384 45 E HA -0.087 4.264 4.350 0.002 0.000 0.266 45 E C -0.354 176.228 176.600 -0.029 0.000 1.012 45 E CA -0.354 56.033 56.400 -0.022 0.000 0.901 45 E CB 0.545 30.234 29.700 -0.018 0.000 0.967 45 E HN 0.509 nan 8.360 nan 0.000 0.435 46 N N 4.218 122.902 118.700 -0.025 0.000 2.670 46 N HA -0.038 4.703 4.740 0.002 0.000 0.296 46 N C -0.547 174.947 175.510 -0.027 0.000 1.216 46 N CA 0.211 53.245 53.050 -0.028 0.000 1.123 46 N CB -0.161 38.313 38.487 -0.023 0.000 1.459 46 N HN 0.441 nan 8.380 nan 0.000 0.509 47 N N 0.493 119.173 118.700 -0.033 0.000 2.499 47 N HA -0.008 4.733 4.740 0.002 0.000 0.182 47 N C -0.529 174.962 175.510 -0.033 0.000 1.034 47 N CA 0.429 53.461 53.050 -0.030 0.000 0.882 47 N CB 0.418 38.885 38.487 -0.033 0.000 1.125 47 N HN 0.415 nan 8.380 nan 0.000 0.436 48 D N -0.534 119.840 120.400 -0.044 0.000 2.375 48 D HA 0.458 5.099 4.640 0.002 0.000 0.241 48 D C 0.080 176.345 176.300 -0.058 0.000 1.361 48 D CA -0.409 53.563 54.000 -0.046 0.000 0.995 48 D CB 1.167 41.938 40.800 -0.049 0.000 1.312 48 D HN 0.065 nan 8.370 nan 0.000 0.576 49 A N 2.985 125.775 122.820 -0.050 0.000 2.019 49 A HA -0.113 4.208 4.320 0.002 0.000 0.219 49 A C 1.356 178.898 177.584 -0.071 0.000 1.164 49 A CA 1.135 53.138 52.037 -0.056 0.000 0.644 49 A CB -0.003 18.971 19.000 -0.044 0.000 0.805 49 A HN 0.511 nan 8.150 nan 0.000 0.449 50 D N -0.793 119.568 120.400 -0.065 0.000 2.328 50 D HA 0.032 4.673 4.640 0.002 0.000 0.226 50 D C 1.578 177.829 176.300 -0.082 0.000 1.066 50 D CA 0.140 54.095 54.000 -0.075 0.000 0.861 50 D CB 0.103 40.874 40.800 -0.048 0.000 0.912 50 D HN 0.198 nan 8.370 nan 0.000 0.521 51 K N 0.794 121.132 120.400 -0.104 0.000 2.009 51 K HA -0.077 4.245 4.320 0.002 0.000 0.210 51 K C 1.987 178.460 176.600 -0.213 0.000 1.049 51 K CA 1.207 57.395 56.287 -0.165 0.000 0.929 51 K CB -0.631 31.734 32.500 -0.224 0.000 0.714 51 K HN 0.224 nan 8.250 nan 0.000 0.440 52 G N 1.125 109.811 108.800 -0.189 0.000 2.421 52 G HA2 -0.281 3.681 3.960 0.002 0.000 0.216 52 G HA3 -0.281 3.681 3.960 0.002 0.000 0.216 52 G C 1.699 176.534 174.900 -0.108 0.000 1.171 52 G CA 0.929 45.940 45.100 -0.148 0.000 0.775 52 G HN 0.343 nan 8.290 nan 0.000 0.543 53 R N 0.358 120.744 120.500 -0.189 0.000 2.094 53 R HA -0.112 4.229 4.340 0.002 0.000 0.239 53 R C 2.702 178.779 176.300 -0.372 0.000 1.137 53 R CA 2.036 57.890 56.100 -0.410 0.000 0.943 53 R CB -0.564 29.481 30.300 -0.425 0.000 0.850 53 R HN 0.317 nan 8.270 nan 0.000 0.433 54 S N -0.214 115.422 115.700 -0.108 0.000 2.359 54 S HA -0.163 4.308 4.470 0.002 0.000 0.224 54 S C 1.715 176.453 174.600 0.229 0.000 1.035 54 S CA 1.383 59.628 58.200 0.075 0.000 1.018 54 S CB -0.462 62.809 63.200 0.118 0.000 0.876 54 S HN 0.372 nan 8.310 nan 0.000 0.448 55 Y N 1.659 121.963 120.300 0.007 0.000 2.145 55 Y HA -0.109 4.441 4.550 0.001 0.000 0.286 55 Y C 2.670 178.652 175.900 0.136 0.000 1.145 55 Y CA 0.411 58.555 58.100 0.073 0.000 1.148 55 Y CB -1.114 37.361 38.460 0.026 0.000 0.981 55 Y HN 0.264 nan 8.280 nan 0.000 0.507 56 A N -0.873 122.087 122.820 0.234 0.000 1.902 56 A HA -0.197 4.124 4.320 0.002 0.000 0.217 56 A C 1.910 179.701 177.584 0.345 0.000 1.181 56 A CA 1.582 53.744 52.037 0.208 0.000 0.623 56 A CB -1.102 17.963 19.000 0.107 0.000 0.818 56 A HN 0.470 nan 8.150 nan 0.000 0.443 57 Y N -1.802 118.573 120.300 0.125 0.000 2.373 57 Y HA -0.040 4.511 4.550 0.002 0.000 0.293 57 Y C 2.041 177.997 175.900 0.094 0.000 1.129 57 Y CA 0.134 58.289 58.100 0.090 0.000 1.226 57 Y CB -1.093 37.419 38.460 0.086 0.000 1.000 57 Y HN 0.473 nan 8.280 nan 0.000 0.549 58 F N -0.076 119.972 119.950 0.163 0.000 2.163 58 F HA -0.186 4.342 4.527 0.001 0.000 0.297 58 F C 2.089 177.910 175.800 0.035 0.000 1.094 58 F CA 1.211 59.246 58.000 0.059 0.000 1.290 58 F CB -0.201 38.788 39.000 -0.018 0.000 1.017 58 F HN -0.148 nan 8.300 nan 0.000 0.483 59 M N -0.127 119.524 119.600 0.085 0.000 2.080 59 M HA -0.164 4.317 4.480 0.002 0.000 0.260 59 M C 2.274 178.527 176.300 -0.077 0.000 1.068 59 M CA 1.261 56.554 55.300 -0.012 0.000 1.109 59 M CB -1.456 31.207 32.600 0.105 0.000 1.342 59 M HN 0.096 nan 8.290 nan 0.000 0.405 60 V N 0.176 120.087 119.914 -0.006 0.000 2.307 60 V HA -0.166 3.956 4.120 0.002 0.000 0.245 60 V C 2.644 178.680 176.094 -0.097 0.000 1.045 60 V CA 2.058 64.341 62.300 -0.028 0.000 1.024 60 V CB -1.527 30.303 31.823 0.011 0.000 0.651 60 V HN 0.568 nan 8.190 nan 0.000 0.449 61 G N -0.443 108.281 108.800 -0.127 0.000 2.440 61 G HA2 -0.233 3.729 3.960 0.002 0.000 0.218 61 G HA3 -0.233 3.729 3.960 0.002 0.000 0.218 61 G C 1.745 176.504 174.900 -0.234 0.000 1.154 61 G CA 1.097 46.098 45.100 -0.166 0.000 0.767 61 G HN 0.609 nan 8.290 nan 0.000 0.552 62 A N 0.287 122.875 122.820 -0.386 0.000 1.929 62 A HA 0.127 4.448 4.320 0.002 0.000 0.216 62 A C 2.333 179.799 177.584 -0.197 0.000 1.176 62 A CA 1.738 53.553 52.037 -0.369 0.000 0.628 62 A CB -0.351 18.302 19.000 -0.579 0.000 0.816 62 A HN 0.404 nan 8.150 nan 0.000 0.444 63 M N -0.227 119.280 119.600 -0.156 0.000 2.159 63 M HA -0.091 4.391 4.480 0.002 0.000 0.263 63 M C 1.951 178.206 176.300 -0.076 0.000 1.063 63 M CA 1.790 57.036 55.300 -0.090 0.000 1.110 63 M CB -0.281 32.282 32.600 -0.062 0.000 1.374 63 M HN 0.400 nan 8.290 nan 0.000 0.411 64 G N 0.595 109.343 108.800 -0.086 0.000 2.421 64 G HA2 -0.148 3.813 3.960 0.002 0.000 0.217 64 G HA3 -0.148 3.813 3.960 0.002 0.000 0.217 64 G C 1.338 176.199 174.900 -0.065 0.000 1.143 64 G CA 0.336 45.395 45.100 -0.068 0.000 0.784 64 G HN 0.410 nan 8.290 nan 0.000 0.541 65 L N 0.678 121.852 121.223 -0.083 0.000 2.005 65 L HA 0.153 4.494 4.340 0.002 0.000 0.207 65 L C 2.654 179.492 176.870 -0.054 0.000 1.072 65 L CA 1.491 56.289 54.840 -0.070 0.000 0.744 65 L CB -1.031 40.973 42.059 -0.091 0.000 0.895 65 L HN 0.213 nan 8.230 nan 0.000 0.433 66 L N -0.783 120.404 121.223 -0.060 0.000 2.141 66 L HA -0.140 4.201 4.340 0.002 0.000 0.209 66 L C 2.493 179.345 176.870 -0.031 0.000 1.094 66 L CA 0.906 55.721 54.840 -0.042 0.000 0.763 66 L CB -0.500 41.532 42.059 -0.044 0.000 0.908 66 L HN 0.212 nan 8.230 nan 0.000 0.437 67 S N -0.678 115.002 115.700 -0.033 0.000 2.383 67 S HA -0.135 4.336 4.470 0.002 0.000 0.227 67 S C 2.223 176.813 174.600 -0.018 0.000 1.026 67 S CA 1.379 59.565 58.200 -0.023 0.000 0.981 67 S CB -0.011 63.174 63.200 -0.025 0.000 0.818 67 S HN 0.347 nan 8.310 nan 0.000 0.472 68 S N 1.550 117.236 115.700 -0.024 0.000 2.383 68 S HA 0.025 4.496 4.470 0.002 0.000 0.227 68 S C 2.216 176.809 174.600 -0.013 0.000 1.026 68 S CA 0.891 59.080 58.200 -0.019 0.000 0.981 68 S CB -0.376 62.810 63.200 -0.024 0.000 0.818 68 S HN 0.592 nan 8.310 nan 0.000 0.472 69 A N 1.513 124.324 122.820 -0.015 0.000 1.898 69 A HA 0.129 4.450 4.320 0.002 0.000 0.216 69 A C 2.318 179.899 177.584 -0.004 0.000 1.181 69 A CA 1.607 53.638 52.037 -0.011 0.000 0.620 69 A CB -1.357 17.634 19.000 -0.015 0.000 0.819 69 A HN 0.506 nan 8.150 nan 0.000 0.442 70 G N -0.466 108.332 108.800 -0.004 0.000 2.418 70 G HA2 0.019 3.980 3.960 0.002 0.000 0.217 70 G HA3 0.019 3.980 3.960 0.002 0.000 0.217 70 G C 1.727 176.636 174.900 0.015 0.000 1.158 70 G CA 1.404 46.506 45.100 0.003 0.000 0.771 70 G HN 0.768 nan 8.290 nan 0.000 0.545 71 A N 0.602 123.429 122.820 0.013 0.000 1.898 71 A HA 0.025 4.346 4.320 0.002 0.000 0.216 71 A C 2.204 179.805 177.584 0.029 0.000 1.181 71 A CA 2.078 54.128 52.037 0.021 0.000 0.620 71 A CB -0.387 18.618 19.000 0.008 0.000 0.819 71 A HN 0.402 nan 8.150 nan 0.000 0.442 72 K N -0.170 120.240 120.400 0.017 0.000 2.057 72 K HA -0.094 4.227 4.320 0.002 0.000 0.206 72 K C 2.131 178.746 176.600 0.024 0.000 1.050 72 K CA 1.562 57.859 56.287 0.017 0.000 0.935 72 K CB -0.158 32.346 32.500 0.006 0.000 0.715 72 K HN 0.421 nan 8.250 nan 0.000 0.439 73 S N 0.077 115.788 115.700 0.019 0.000 2.383 73 S HA -0.096 4.376 4.470 0.002 0.000 0.227 73 S C 1.810 176.427 174.600 0.027 0.000 1.026 73 S CA 1.674 59.882 58.200 0.013 0.000 0.981 73 S CB -0.250 62.951 63.200 0.001 0.000 0.818 73 S HN 0.440 nan 8.310 nan 0.000 0.472 74 T N 2.057 116.647 114.554 0.060 0.000 2.737 74 T HA -0.021 4.330 4.350 0.002 0.000 0.265 74 T C 1.986 176.832 174.700 0.243 0.000 1.038 74 T CA 1.076 63.255 62.100 0.131 0.000 1.144 74 T CB -0.471 68.499 68.868 0.169 0.000 0.866 74 T HN 0.170 nan 8.240 nan 0.000 0.434 75 V N 1.798 121.816 119.914 0.173 0.000 2.332 75 V HA -0.209 3.913 4.120 0.002 0.000 0.248 75 V C 2.494 178.677 176.094 0.148 0.000 1.055 75 V CA 1.783 64.182 62.300 0.165 0.000 1.038 75 V CB -0.626 31.239 31.823 0.071 0.000 0.651 75 V HN 0.566 nan 8.190 nan 0.000 0.450 76 E N -0.425 119.823 120.200 0.081 0.000 2.150 76 E HA -0.170 4.181 4.350 0.002 0.000 0.193 76 E C 2.255 178.869 176.600 0.024 0.000 0.985 76 E CA 1.634 58.061 56.400 0.044 0.000 0.814 76 E CB -0.264 29.447 29.700 0.018 0.000 0.752 76 E HN 0.596 nan 8.360 nan 0.000 0.466 77 T N 0.672 115.222 114.554 -0.007 0.000 2.746 77 T HA -0.130 4.222 4.350 0.002 0.000 0.267 77 T C 1.463 176.065 174.700 -0.164 0.000 1.039 77 T CA 1.092 63.117 62.100 -0.125 0.000 1.142 77 T CB -0.290 68.437 68.868 -0.236 0.000 0.866 77 T HN 0.089 nan 8.240 nan 0.000 0.444 78 F N 0.824 120.767 119.950 -0.012 0.000 2.113 78 F HA 0.135 4.663 4.527 0.002 0.000 0.297 78 F C 2.250 178.042 175.800 -0.013 0.000 1.103 78 F CA 0.593 58.586 58.000 -0.012 0.000 1.248 78 F CB -0.548 38.445 39.000 -0.012 0.000 0.999 78 F HN 0.078 nan 8.300 nan 0.000 0.475 79 I N -0.290 120.386 120.570 0.177 0.000 2.163 79 I HA -0.339 3.833 4.170 0.002 0.000 0.243 79 I C 2.632 178.776 176.117 0.045 0.000 1.085 79 I CA 1.797 63.151 61.300 0.090 0.000 1.347 79 I CB -0.611 37.426 38.000 0.061 0.000 1.044 79 I HN 0.217 nan 8.210 nan 0.000 0.408 80 S N 0.365 116.079 115.700 0.023 0.000 2.442 80 S HA -0.153 4.318 4.470 0.002 0.000 0.236 80 S C 2.060 176.653 174.600 -0.011 0.000 1.007 80 S CA 1.303 59.501 58.200 -0.003 0.000 0.965 80 S CB -0.546 62.644 63.200 -0.017 0.000 0.773 80 S HN 0.559 nan 8.310 nan 0.000 0.504 81 S N 0.729 116.423 115.700 -0.010 0.000 2.515 81 S HA 0.149 4.620 4.470 0.002 0.000 0.231 81 S C 1.661 176.262 174.600 0.002 0.000 0.987 81 S CA 0.585 58.774 58.200 -0.017 0.000 0.936 81 S CB -0.588 62.593 63.200 -0.032 0.000 0.766 81 S HN 0.589 nan 8.310 nan 0.000 0.528 82 M N 2.311 121.920 119.600 0.015 0.000 2.502 82 M HA 0.093 4.574 4.480 0.002 0.000 0.243 82 M C 0.804 177.102 176.300 -0.002 0.000 1.130 82 M CA 0.273 55.580 55.300 0.012 0.000 1.055 82 M CB 0.030 32.643 32.600 0.022 0.000 1.457 82 M HN 0.480 nan 8.290 nan 0.000 0.488 83 T N -0.793 113.757 114.554 -0.007 0.000 2.868 83 T HA 0.545 4.896 4.350 0.002 0.000 0.292 83 T C 0.467 175.155 174.700 -0.021 0.000 1.028 83 T CA -0.876 61.215 62.100 -0.015 0.000 1.059 83 T CB 1.171 70.029 68.868 -0.016 0.000 0.991 83 T HN 0.265 nan 8.240 nan 0.000 0.531 84 A N 3.047 125.851 122.820 -0.027 0.000 2.592 84 A HA 0.360 4.681 4.320 0.002 0.000 0.250 84 A C 1.218 178.784 177.584 -0.031 0.000 1.017 84 A CA 0.238 52.256 52.037 -0.032 0.000 0.794 84 A CB -1.252 17.724 19.000 -0.040 0.000 0.917 84 A HN 1.264 nan 8.150 nan 0.000 0.515 85 T N 0.373 114.909 114.554 -0.030 0.000 2.802 85 T HA 0.443 4.794 4.350 0.002 0.000 0.305 85 T C 1.504 176.185 174.700 -0.031 0.000 1.053 85 T CA -0.045 62.038 62.100 -0.029 0.000 1.058 85 T CB 0.932 69.784 68.868 -0.026 0.000 0.988 85 T HN 1.397 nan 8.240 nan 0.000 0.539 86 A N 1.229 124.032 122.820 -0.029 0.000 1.978 86 A HA -0.123 4.198 4.320 0.002 0.000 0.220 86 A C 2.032 179.597 177.584 -0.030 0.000 1.170 86 A CA 1.734 53.754 52.037 -0.029 0.000 0.636 86 A CB -0.908 18.076 19.000 -0.026 0.000 0.810 86 A HN 1.001 nan 8.150 nan 0.000 0.448 87 D N -0.142 120.240 120.400 -0.030 0.000 2.349 87 D HA -0.031 4.610 4.640 0.002 0.000 0.224 87 D C 1.150 177.427 176.300 -0.039 0.000 1.029 87 D CA 1.251 55.232 54.000 -0.032 0.000 0.879 87 D CB -0.200 40.583 40.800 -0.028 0.000 0.906 87 D HN 0.580 nan 8.370 nan 0.000 0.528 88 V N -2.613 117.275 119.914 -0.044 0.000 3.380 88 V HA 0.301 4.422 4.120 0.002 0.000 0.307 88 V C 1.324 177.378 176.094 -0.068 0.000 1.434 88 V CA -0.340 61.926 62.300 -0.056 0.000 1.075 88 V CB -0.506 31.285 31.823 -0.054 0.000 0.954 88 V HN -0.003 nan 8.190 nan 0.000 0.444 89 L N 1.912 123.099 121.223 -0.059 0.000 2.653 89 L HA 0.562 4.903 4.340 0.002 0.000 0.232 89 L C 1.446 178.275 176.870 -0.069 0.000 1.169 89 L CA 0.293 55.095 54.840 -0.064 0.000 0.951 89 L CB -0.177 41.853 42.059 -0.048 0.000 1.181 89 L HN 0.404 nan 8.230 nan 0.000 0.460 90 A N 0.574 123.350 122.820 -0.074 0.000 2.476 90 A HA 0.159 4.480 4.320 0.002 0.000 0.275 90 A C 0.460 177.982 177.584 -0.102 0.000 1.133 90 A CA -0.145 51.848 52.037 -0.072 0.000 0.797 90 A CB -0.006 18.955 19.000 -0.065 0.000 1.081 90 A HN 0.296 nan 8.150 nan 0.000 0.510 91 M N 4.038 123.592 119.600 -0.077 0.000 3.607 91 M HA 0.329 4.810 4.480 0.002 0.000 0.206 91 M C 0.723 177.000 176.300 -0.038 0.000 1.314 91 M CA 0.058 55.309 55.300 -0.081 0.000 1.526 91 M CB -0.810 31.775 32.600 -0.025 0.000 1.101 91 M HN 0.735 nan 8.290 nan 0.000 0.539 92 A N 1.297 124.073 122.820 -0.072 0.000 2.520 92 A HA 0.235 4.557 4.320 0.002 0.000 0.245 92 A C 0.467 178.112 177.584 0.101 0.000 1.072 92 A CA -0.040 51.992 52.037 -0.009 0.000 0.761 92 A CB 0.146 19.124 19.000 -0.036 0.000 1.004 92 A HN 0.605 nan 8.150 nan 0.000 0.499 93 K N 0.939 121.436 120.400 0.160 0.000 2.362 93 K HA 0.693 5.014 4.320 0.002 0.000 0.245 93 K C -0.716 176.017 176.600 0.223 0.000 1.040 93 K CA -0.149 56.291 56.287 0.255 0.000 0.961 93 K CB 1.047 33.625 32.500 0.129 0.000 1.252 93 K HN 0.818 nan 8.250 nan 0.000 0.503 94 V N 0.299 120.308 119.914 0.157 0.000 3.036 94 V HA 0.258 4.379 4.120 0.002 0.000 0.288 94 V C -1.894 174.199 176.094 -0.002 0.000 1.407 94 V CA -0.590 61.768 62.300 0.096 0.000 0.983 94 V CB 2.055 33.983 31.823 0.175 0.000 1.128 94 V HN 0.886 nan 8.190 nan 0.000 0.439 95 E N 3.255 123.448 120.200 -0.012 0.000 2.222 95 E HA 0.807 5.159 4.350 0.002 0.000 0.267 95 E C -1.535 175.029 176.600 -0.061 0.000 0.963 95 E CA -0.823 55.547 56.400 -0.050 0.000 0.837 95 E CB 2.572 32.251 29.700 -0.034 0.000 1.183 95 E HN 0.489 nan 8.360 nan 0.000 0.403 96 V N 1.493 121.347 119.914 -0.100 0.000 2.668 96 V HA 0.168 4.289 4.120 0.002 0.000 0.304 96 V C -0.521 175.501 176.094 -0.121 0.000 1.071 96 V CA -0.926 61.311 62.300 -0.106 0.000 0.894 96 V CB 1.783 33.517 31.823 -0.148 0.000 1.008 96 V HN 0.677 nan 8.190 nan 0.000 0.425 97 N N 3.786 122.440 118.700 -0.077 0.000 2.448 97 N HA 0.261 5.002 4.740 0.002 0.000 0.250 97 N C 0.905 176.366 175.510 -0.082 0.000 1.136 97 N CA -0.344 52.670 53.050 -0.061 0.000 0.953 97 N CB 0.659 39.137 38.487 -0.016 0.000 1.251 97 N HN 0.694 nan 8.380 nan 0.000 0.502 98 L N 2.610 123.726 121.223 -0.177 0.000 2.275 98 L HA -0.106 4.235 4.340 0.002 0.000 0.215 98 L C 2.444 179.351 176.870 0.063 0.000 1.119 98 L CA 0.539 55.201 54.840 -0.297 0.000 0.790 98 L CB -0.307 41.297 42.059 -0.759 0.000 0.919 98 L HN 0.567 nan 8.230 nan 0.000 0.443 99 A N 0.287 123.155 122.820 0.080 0.000 2.019 99 A HA -0.110 4.211 4.320 0.002 0.000 0.219 99 A C 2.546 180.221 177.584 0.152 0.000 1.164 99 A CA 1.609 53.733 52.037 0.146 0.000 0.644 99 A CB -0.393 18.662 19.000 0.090 0.000 0.805 99 A HN 0.396 nan 8.150 nan 0.000 0.449 100 A N 0.178 123.067 122.820 0.114 0.000 1.872 100 A HA 0.169 4.490 4.320 0.002 0.000 0.214 100 A C 1.072 178.744 177.584 0.146 0.000 1.187 100 A CA 0.481 52.580 52.037 0.103 0.000 0.614 100 A CB -0.576 18.463 19.000 0.066 0.000 0.826 100 A HN 0.464 nan 8.150 nan 0.000 0.442 101 I N 1.990 122.687 120.570 0.212 0.000 2.872 101 I HA -0.020 4.152 4.170 0.002 0.000 0.287 101 I C -1.922 174.367 176.117 0.287 0.000 1.197 101 I CA -1.178 60.300 61.300 0.296 0.000 1.390 101 I CB -0.028 38.259 38.000 0.477 0.000 1.400 101 I HN 0.180 nan 8.210 nan 0.000 0.544 102 P HA -0.017 nan 4.420 nan 0.000 0.310 102 P C 0.610 177.693 177.300 -0.361 0.000 1.309 102 P CA -0.398 62.658 63.100 -0.074 0.000 0.753 102 P CB 0.451 32.127 31.700 -0.041 0.000 1.491 103 L N -0.061 120.936 121.223 -0.377 0.000 2.155 103 L HA 0.191 4.532 4.340 0.002 0.000 0.229 103 L C 1.489 178.213 176.870 -0.244 0.000 1.132 103 L CA 1.618 56.164 54.840 -0.491 0.000 2.343 103 L CB -1.772 40.138 42.059 -0.248 0.000 2.063 103 L HN 0.386 nan 8.230 nan 0.000 0.980 104 G N 1.664 110.397 108.800 -0.111 0.000 3.003 104 G HA2 0.171 4.132 3.960 0.002 0.000 0.266 104 G HA3 0.171 4.132 3.960 0.002 0.000 0.266 104 G C -0.275 174.611 174.900 -0.024 0.000 0.755 104 G CA -0.109 44.968 45.100 -0.038 0.000 2.061 104 G HN 0.189 nan 8.290 nan 0.000 0.599 105 K N 0.598 121.008 120.400 0.017 0.000 2.426 105 K HA 0.293 4.614 4.320 0.002 0.000 0.251 105 K C -0.515 176.140 176.600 0.091 0.000 0.941 105 K CA -0.851 55.454 56.287 0.030 0.000 0.808 105 K CB 2.246 34.763 32.500 0.028 0.000 1.265 105 K HN 0.287 nan 8.250 nan 0.000 0.432 106 N N -0.230 118.502 118.700 0.053 0.000 2.492 106 N HA 0.498 5.239 4.740 0.002 0.000 0.289 106 N C -1.263 174.296 175.510 0.081 0.000 1.133 106 N CA -0.708 52.391 53.050 0.081 0.000 0.961 106 N CB 1.918 40.407 38.487 0.002 0.000 1.186 106 N HN 0.124 nan 8.380 nan 0.000 0.493 107 V N 2.105 122.083 119.914 0.107 0.000 2.668 107 V HA 0.436 4.558 4.120 0.002 0.000 0.304 107 V C -1.361 174.809 176.094 0.127 0.000 1.071 107 V CA -0.499 61.862 62.300 0.101 0.000 0.894 107 V CB 1.704 33.591 31.823 0.107 0.000 1.008 107 V HN 0.328 nan 8.190 nan 0.000 0.425 108 V N 7.283 127.278 119.914 0.135 0.000 2.384 108 V HA 0.686 4.807 4.120 0.002 0.000 0.287 108 V C -0.117 176.068 176.094 0.151 0.000 1.020 108 V CA -0.358 62.077 62.300 0.224 0.000 0.850 108 V CB 1.618 33.605 31.823 0.273 0.000 0.987 108 V HN 0.906 nan 8.190 nan 0.000 0.436 109 V N 1.922 121.917 119.914 0.136 0.000 2.914 109 V HA 0.681 4.802 4.120 0.002 0.000 0.314 109 V C -0.498 175.657 176.094 0.102 0.000 1.084 109 V CA -1.087 61.269 62.300 0.093 0.000 0.963 109 V CB 1.994 33.852 31.823 0.058 0.000 1.025 109 V HN 0.786 nan 8.190 nan 0.000 0.432 110 K N 2.216 122.672 120.400 0.092 0.000 2.201 110 K HA 0.454 4.775 4.320 0.002 0.000 0.278 110 K C -1.779 174.918 176.600 0.161 0.000 1.027 110 K CA -0.466 55.877 56.287 0.094 0.000 0.909 110 K CB 1.252 33.780 32.500 0.047 0.000 1.062 110 K HN 0.916 nan 8.250 nan 0.000 0.465 111 W N 5.174 126.446 121.300 -0.047 0.000 3.036 111 W HA 0.165 4.826 4.660 0.002 0.000 0.337 111 W C -0.920 175.568 176.519 -0.052 0.000 1.055 111 W CA -0.227 57.088 57.345 -0.050 0.000 1.248 111 W CB 0.895 30.318 29.460 -0.062 0.000 1.335 111 W HN 0.832 nan 8.180 nan 0.000 0.446 112 Q N 4.557 123.921 119.800 -0.727 0.000 2.457 112 Q HA -0.233 4.109 4.340 0.002 0.000 0.283 112 Q C 1.361 177.127 176.000 -0.390 0.000 1.234 112 Q CA 1.709 57.074 55.803 -0.730 0.000 0.877 112 Q CB -1.389 26.581 28.738 -1.281 0.000 1.250 112 Q HN 1.452 nan 8.270 nan 0.000 0.481 113 G N -0.669 107.997 108.800 -0.223 0.000 2.220 113 G HA2 -0.366 3.595 3.960 0.002 0.000 0.269 113 G HA3 -0.366 3.595 3.960 0.002 0.000 0.269 113 G C 0.091 174.935 174.900 -0.094 0.000 0.977 113 G CA 0.984 46.005 45.100 -0.131 0.000 0.634 113 G HN 0.349 nan 8.290 nan 0.000 0.539 114 K N 1.504 121.847 120.400 -0.095 0.000 2.118 114 K HA 0.550 4.871 4.320 0.002 0.000 0.254 114 K C -2.576 174.028 176.600 0.007 0.000 0.961 114 K CA -1.954 54.307 56.287 -0.044 0.000 0.876 114 K CB 2.234 34.722 32.500 -0.019 0.000 1.077 114 K HN 0.073 nan 8.250 nan 0.000 0.440 115 P HA 0.137 nan 4.420 nan 0.000 0.284 115 P C -0.797 176.427 177.300 -0.128 0.000 1.253 115 P CA -0.468 62.600 63.100 -0.054 0.000 0.800 115 P CB 1.088 32.734 31.700 -0.091 0.000 0.961 116 V N 4.685 124.588 119.914 -0.018 0.000 2.378 116 V HA 0.328 4.450 4.120 0.002 0.000 0.288 116 V C 0.139 176.297 176.094 0.106 0.000 1.016 116 V CA -0.528 61.738 62.300 -0.058 0.000 0.840 116 V CB 0.729 32.517 31.823 -0.057 0.000 0.994 116 V HN 0.448 nan 8.190 nan 0.000 0.431 117 F N 5.241 125.117 119.950 -0.122 0.000 2.410 117 F HA 0.569 5.097 4.527 0.002 0.000 0.348 117 F C 0.221 175.976 175.800 -0.075 0.000 1.106 117 F CA -0.628 57.318 58.000 -0.091 0.000 1.163 117 F CB 1.201 40.062 39.000 -0.231 0.000 1.129 117 F HN 0.294 nan 8.300 nan 0.000 0.516 118 I N 4.471 125.163 120.570 0.203 0.000 2.500 118 I HA 0.348 4.519 4.170 0.002 0.000 0.286 118 I C -0.531 175.752 176.117 0.276 0.000 1.063 118 I CA -0.600 60.798 61.300 0.163 0.000 1.062 118 I CB 2.286 40.324 38.000 0.063 0.000 1.223 118 I HN 0.558 nan 8.210 nan 0.000 0.435 119 R N 4.233 124.939 120.500 0.343 0.000 2.562 119 R HA 0.404 4.746 4.340 0.002 0.000 0.298 119 R C -0.928 175.594 176.300 0.371 0.000 0.961 119 R CA -0.749 55.566 56.100 0.358 0.000 0.881 119 R CB 1.462 31.981 30.300 0.366 0.000 1.159 119 R HN 0.646 nan 8.270 nan 0.000 0.450 120 H N 4.261 123.430 119.070 0.166 0.000 2.908 120 H HA 0.235 4.792 4.556 0.002 0.000 0.269 120 H C -0.349 174.875 175.328 -0.174 0.000 1.303 120 H CA -0.525 55.381 56.048 -0.236 0.000 1.341 120 H CB 0.286 29.924 29.762 -0.206 0.000 1.519 120 H HN 0.324 nan 8.280 nan 0.000 0.505 121 R N 2.486 122.973 120.500 -0.022 0.000 2.590 121 R HA 0.049 4.390 4.340 0.002 0.000 0.274 121 R C 0.447 176.765 176.300 0.029 0.000 1.061 121 R CA 0.154 56.270 56.100 0.028 0.000 1.081 121 R CB 0.619 30.935 30.300 0.027 0.000 0.984 121 R HN 0.640 nan 8.270 nan 0.000 0.448 122 T N -0.080 114.496 114.554 0.037 0.000 2.882 122 T HA 0.165 4.517 4.350 0.002 0.000 0.287 122 T C -1.787 172.925 174.700 0.020 0.000 1.014 122 T CA -1.846 60.271 62.100 0.029 0.000 1.049 122 T CB 1.375 70.266 68.868 0.040 0.000 1.001 122 T HN 0.231 nan 8.240 nan 0.000 0.525 123 P HA -0.174 nan 4.420 nan 0.000 0.216 123 P C 1.551 178.813 177.300 -0.063 0.000 1.153 123 P CA 1.283 64.350 63.100 -0.056 0.000 0.858 123 P CB -0.071 31.571 31.700 -0.096 0.000 0.789 124 H N -0.337 118.730 119.070 -0.005 0.000 2.387 124 H HA -0.095 4.462 4.556 0.002 0.000 0.299 124 H C 1.880 177.214 175.328 0.011 0.000 1.090 124 H CA 1.411 57.459 56.048 0.000 0.000 1.332 124 H CB -0.227 29.532 29.762 -0.005 0.000 1.386 124 H HN 0.320 nan 8.280 nan 0.000 0.516 125 E N 0.207 120.485 120.200 0.130 0.000 2.072 125 E HA -0.108 4.243 4.350 0.002 0.000 0.191 125 E C 2.371 179.019 176.600 0.079 0.000 0.985 125 E CA 0.725 57.182 56.400 0.096 0.000 0.801 125 E CB 0.026 29.773 29.700 0.078 0.000 0.750 125 E HN 0.424 nan 8.360 nan 0.000 0.452 126 I N 1.060 121.658 120.570 0.047 0.000 2.286 126 I HA -0.296 3.875 4.170 0.002 0.000 0.248 126 I C 2.753 178.889 176.117 0.033 0.000 1.115 126 I CA 1.132 62.451 61.300 0.032 0.000 1.392 126 I CB -0.226 37.772 38.000 -0.004 0.000 1.065 126 I HN 0.165 nan 8.210 nan 0.000 0.418 127 Q N 1.184 120.999 119.800 0.023 0.000 2.020 127 Q HA -0.258 4.083 4.340 0.002 0.000 0.198 127 Q C 2.199 178.232 176.000 0.055 0.000 0.974 127 Q CA 1.614 57.431 55.803 0.023 0.000 0.829 127 Q CB -0.070 28.666 28.738 -0.003 0.000 0.894 127 Q HN 0.428 nan 8.270 nan 0.000 0.433 128 E N -0.385 119.864 120.200 0.080 0.000 2.130 128 E HA -0.258 4.094 4.350 0.002 0.000 0.196 128 E C 1.696 178.353 176.600 0.095 0.000 0.998 128 E CA 1.106 57.561 56.400 0.093 0.000 0.806 128 E CB -0.119 29.644 29.700 0.105 0.000 0.738 128 E HN 0.488 nan 8.360 nan 0.000 0.459 129 A N 1.517 124.394 122.820 0.095 0.000 1.898 129 A HA -0.203 4.118 4.320 0.002 0.000 0.216 129 A C 1.696 179.329 177.584 0.081 0.000 1.181 129 A CA 1.676 53.773 52.037 0.101 0.000 0.620 129 A CB -0.615 18.449 19.000 0.106 0.000 0.819 129 A HN 0.509 nan 8.150 nan 0.000 0.442 130 N N -0.922 117.815 118.700 0.063 0.000 2.322 130 N HA 0.083 4.824 4.740 0.002 0.000 0.194 130 N C 0.370 175.907 175.510 0.045 0.000 1.126 130 N CA 0.863 53.944 53.050 0.050 0.000 0.845 130 N CB 0.226 38.736 38.487 0.038 0.000 0.976 130 N HN 0.139 nan 8.380 nan 0.000 0.475 131 S N -0.374 115.357 115.700 0.052 0.000 2.602 131 S HA 0.249 4.721 4.470 0.002 0.000 0.240 131 S C -0.055 174.577 174.600 0.053 0.000 0.992 131 S CA -0.598 57.631 58.200 0.047 0.000 0.971 131 S CB 0.407 63.635 63.200 0.046 0.000 0.855 131 S HN 0.085 nan 8.310 nan 0.000 0.481 132 V N 2.372 122.321 119.914 0.059 0.000 2.472 132 V HA 0.304 4.425 4.120 0.002 0.000 0.290 132 V C 0.014 176.138 176.094 0.049 0.000 1.037 132 V CA -1.011 61.327 62.300 0.063 0.000 0.908 132 V CB 1.566 33.437 31.823 0.079 0.000 0.985 132 V HN 0.225 nan 8.190 nan 0.000 0.454 133 D N 3.991 124.418 120.400 0.045 0.000 2.390 133 D HA 0.093 4.734 4.640 0.002 0.000 0.249 133 D C 1.024 177.343 176.300 0.031 0.000 1.144 133 D CA -0.222 53.800 54.000 0.035 0.000 0.880 133 D CB 1.266 42.086 40.800 0.033 0.000 1.182 133 D HN 0.315 nan 8.370 nan 0.000 0.451 134 M N 2.154 121.770 119.600 0.026 0.000 2.149 134 M HA -0.191 4.291 4.480 0.002 0.000 0.261 134 M C 2.109 178.419 176.300 0.016 0.000 1.064 134 M CA 1.083 56.395 55.300 0.021 0.000 1.102 134 M CB -1.400 31.211 32.600 0.018 0.000 1.369 134 M HN 0.484 nan 8.290 nan 0.000 0.408 135 S N 0.225 115.934 115.700 0.016 0.000 2.493 135 S HA -0.013 4.458 4.470 0.002 0.000 0.243 135 S C 1.428 176.035 174.600 0.012 0.000 0.991 135 S CA 0.946 59.154 58.200 0.013 0.000 0.957 135 S CB -0.620 62.589 63.200 0.014 0.000 0.756 135 S HN 0.446 nan 8.310 nan 0.000 0.521 136 A N 0.912 123.742 122.820 0.016 0.000 2.833 136 A HA 0.694 5.015 4.320 0.002 0.000 0.293 136 A C -0.024 177.555 177.584 -0.008 0.000 1.338 136 A CA -0.572 51.474 52.037 0.015 0.000 0.959 136 A CB -0.253 18.771 19.000 0.040 0.000 1.094 136 A HN 0.518 nan 8.150 nan 0.000 0.569 137 L N -0.132 121.083 121.223 -0.013 0.000 2.516 137 L HA 0.275 4.616 4.340 0.002 0.000 0.267 137 L C 1.109 177.964 176.870 -0.024 0.000 0.957 137 L CA -0.703 54.120 54.840 -0.028 0.000 0.860 137 L CB 2.081 44.133 42.059 -0.011 0.000 1.265 137 L HN 0.486 nan 8.230 nan 0.000 0.403 138 K N -0.500 119.877 120.400 -0.039 0.000 2.283 138 K HA -0.052 4.269 4.320 0.002 0.000 0.202 138 K C 0.025 176.616 176.600 -0.016 0.000 1.048 138 K CA 1.040 57.310 56.287 -0.028 0.000 0.948 138 K CB 0.316 32.792 32.500 -0.040 0.000 0.742 138 K HN 0.421 nan 8.250 nan 0.000 0.458 139 D N 1.837 122.229 120.400 -0.013 0.000 2.441 139 D HA 0.287 4.928 4.640 0.002 0.000 0.287 139 D C -2.739 173.567 176.300 0.009 0.000 1.198 139 D CA -2.740 51.262 54.000 0.003 0.000 0.894 139 D CB 1.171 41.978 40.800 0.011 0.000 1.070 139 D HN -0.066 nan 8.370 nan 0.000 0.499 140 P HA 0.081 nan 4.420 nan 0.000 0.258 140 P C -0.904 176.408 177.300 0.020 0.000 1.187 140 P CA 0.323 63.431 63.100 0.014 0.000 0.767 140 P CB 0.367 32.074 31.700 0.011 0.000 0.770 141 Q N 1.785 121.601 119.800 0.027 0.000 2.378 141 Q HA 0.311 4.653 4.340 0.002 0.000 0.262 141 Q C -0.817 175.206 176.000 0.038 0.000 0.978 141 Q CA -0.620 55.202 55.803 0.032 0.000 0.918 141 Q CB 1.524 30.283 28.738 0.035 0.000 1.415 141 Q HN 0.470 nan 8.270 nan 0.000 0.409 142 T N -0.492 114.084 114.554 0.037 0.000 2.899 142 T HA 0.102 4.454 4.350 0.002 0.000 0.295 142 T C 0.741 175.472 174.700 0.051 0.000 1.033 142 T CA -0.018 62.107 62.100 0.041 0.000 1.084 142 T CB 1.064 69.953 68.868 0.035 0.000 0.979 142 T HN 0.688 nan 8.240 nan 0.000 0.532 143 D N 1.519 121.954 120.400 0.058 0.000 2.178 143 D HA -0.074 4.567 4.640 0.002 0.000 0.201 143 D C 2.169 178.510 176.300 0.069 0.000 0.980 143 D CA 1.509 55.551 54.000 0.071 0.000 0.842 143 D CB -0.470 40.374 40.800 0.074 0.000 0.948 143 D HN 0.737 nan 8.370 nan 0.000 0.472 144 A N 0.187 123.040 122.820 0.055 0.000 1.969 144 A HA -0.125 4.196 4.320 0.002 0.000 0.218 144 A C 1.744 179.359 177.584 0.052 0.000 1.169 144 A CA 1.467 53.535 52.037 0.052 0.000 0.635 144 A CB -0.289 18.734 19.000 0.037 0.000 0.810 144 A HN 0.172 nan 8.150 nan 0.000 0.445 145 D N -0.816 119.612 120.400 0.047 0.000 2.363 145 D HA 0.004 4.645 4.640 0.002 0.000 0.220 145 D C 1.773 178.105 176.300 0.053 0.000 0.994 145 D CA 0.583 54.607 54.000 0.040 0.000 0.890 145 D CB -0.030 40.789 40.800 0.032 0.000 0.906 145 D HN 0.507 nan 8.370 nan 0.000 0.530 146 R N -0.101 120.442 120.500 0.072 0.000 2.279 146 R HA 0.138 4.479 4.340 0.002 0.000 0.195 146 R C 0.570 176.955 176.300 0.142 0.000 0.905 146 R CA 0.136 56.291 56.100 0.091 0.000 1.044 146 R CB 1.289 31.637 30.300 0.079 0.000 1.056 146 R HN 0.026 nan 8.270 nan 0.000 0.535 147 V N -1.921 118.084 119.914 0.152 0.000 2.789 147 V HA 0.394 4.515 4.120 0.002 0.000 0.311 147 V C 0.130 176.347 176.094 0.204 0.000 1.073 147 V CA -1.041 61.397 62.300 0.229 0.000 0.921 147 V CB 2.621 34.567 31.823 0.205 0.000 1.009 147 V HN -0.058 nan 8.190 nan 0.000 0.426 148 K N 0.962 121.537 120.400 0.292 0.000 2.211 148 K HA 0.176 4.497 4.320 0.002 0.000 0.201 148 K C 0.043 176.752 176.600 0.182 0.000 1.052 148 K CA 0.913 57.324 56.287 0.207 0.000 0.973 148 K CB 0.246 32.880 32.500 0.224 0.000 0.766 148 K HN 0.843 nan 8.250 nan 0.000 0.466 149 D N 0.010 120.562 120.400 0.253 0.000 2.620 149 D HA 0.112 4.753 4.640 0.002 0.000 0.252 149 D C -2.040 174.329 176.300 0.116 0.000 1.207 149 D CA -2.377 51.686 54.000 0.104 0.000 0.884 149 D CB 1.821 42.606 40.800 -0.026 0.000 1.262 149 D HN -0.197 nan 8.370 nan 0.000 0.552 150 P HA -0.235 nan 4.420 nan 0.000 0.218 150 P C 1.185 178.453 177.300 -0.053 0.000 1.146 150 P CA 1.099 64.207 63.100 0.013 0.000 0.820 150 P CB 0.535 32.227 31.700 -0.014 0.000 0.778 151 Q N -1.290 118.404 119.800 -0.177 0.000 2.230 151 Q HA -0.101 4.241 4.340 0.002 0.000 0.202 151 Q C 0.073 175.691 176.000 -0.636 0.000 0.963 151 Q CA 0.782 56.289 55.803 -0.493 0.000 0.866 151 Q CB -0.041 28.251 28.738 -0.743 0.000 0.931 151 Q HN 0.287 nan 8.270 nan 0.000 0.452 152 W N 1.289 122.602 121.300 0.022 0.000 2.338 152 W HA 0.341 5.002 4.660 0.002 0.000 0.315 152 W C -1.157 175.425 176.519 0.105 0.000 1.005 152 W CA -1.138 56.258 57.345 0.084 0.000 1.380 152 W CB 0.868 30.463 29.460 0.226 0.000 1.235 152 W HN -0.008 nan 8.180 nan 0.000 0.409 153 L N 5.811 127.211 121.223 0.294 0.000 2.278 153 L HA 0.564 4.906 4.340 0.002 0.000 0.287 153 L C -0.690 176.246 176.870 0.110 0.000 1.072 153 L CA -0.378 54.577 54.840 0.193 0.000 0.819 153 L CB -0.035 42.145 42.059 0.201 0.000 1.176 153 L HN 0.332 nan 8.230 nan 0.000 0.435 154 I N 7.575 128.117 120.570 -0.047 0.000 2.447 154 I HA 0.506 4.677 4.170 0.002 0.000 0.287 154 I C -0.259 175.715 176.117 -0.239 0.000 1.023 154 I CA -0.380 60.770 61.300 -0.250 0.000 1.083 154 I CB 1.419 38.983 38.000 -0.725 0.000 1.245 154 I HN 0.739 nan 8.210 nan 0.000 0.434 155 M N 5.217 124.698 119.600 -0.198 0.000 2.682 155 M HA 0.537 5.018 4.480 0.002 0.000 0.272 155 M C -1.881 174.258 176.300 -0.269 0.000 1.232 155 M CA -0.976 54.196 55.300 -0.213 0.000 0.849 155 M CB 2.254 34.730 32.600 -0.207 0.000 1.695 155 M HN 0.203 nan 8.290 nan 0.000 0.481 156 L N 1.841 122.901 121.223 -0.272 0.000 2.360 156 L HA 0.386 4.727 4.340 0.002 0.000 0.276 156 L C 0.999 177.535 176.870 -0.556 0.000 1.121 156 L CA -0.136 54.519 54.840 -0.307 0.000 0.845 156 L CB 0.850 42.812 42.059 -0.162 0.000 1.143 156 L HN 1.053 nan 8.230 nan 0.000 0.452 157 G N 5.934 114.192 108.800 -0.904 0.000 3.541 157 G HA2 0.313 4.274 3.960 0.002 0.000 0.253 157 G HA3 0.313 4.274 3.960 0.002 0.000 0.253 157 G C 0.112 174.590 174.900 -0.704 0.000 1.017 157 G CA -0.241 43.986 45.100 -1.455 0.000 1.832 157 G HN 0.338 nan 8.290 nan 0.000 0.649 158 I N 1.035 121.337 120.570 -0.448 0.000 2.411 158 I HA 0.176 4.348 4.170 0.002 0.000 0.284 158 I C 0.451 176.452 176.117 -0.193 0.000 1.012 158 I CA -1.501 59.653 61.300 -0.245 0.000 1.119 158 I CB 0.935 38.839 38.000 -0.159 0.000 1.261 158 I HN 0.078 nan 8.210 nan 0.000 0.448 159 C N 6.365 125.599 119.300 -0.109 0.000 2.633 159 C HA 0.082 4.543 4.460 0.002 0.000 0.415 159 C C 2.061 177.099 174.990 0.079 0.000 1.393 159 C CA 0.347 59.383 59.018 0.031 0.000 1.700 159 C CB -0.333 27.492 27.740 0.142 0.000 2.541 159 C HN 0.968 nan 8.230 nan 0.000 0.603 160 T N 2.004 116.645 114.554 0.146 0.000 3.163 160 T HA -0.090 4.261 4.350 0.002 0.000 0.260 160 T C 1.392 176.170 174.700 0.130 0.000 1.156 160 T CA 1.527 63.690 62.100 0.105 0.000 1.072 160 T CB -0.580 68.351 68.868 0.105 0.000 0.937 160 T HN 0.952 nan 8.240 nan 0.000 0.528 161 H N 1.149 120.247 119.070 0.047 0.000 2.281 161 H HA 0.236 4.793 4.556 0.002 0.000 0.310 161 H C 1.024 176.334 175.328 -0.030 0.000 1.052 161 H CA 0.928 56.975 56.048 -0.002 0.000 1.331 161 H CB 0.024 29.786 29.762 0.000 0.000 1.419 161 H HN 0.341 nan 8.280 nan 0.000 0.518 162 L N -0.119 120.963 121.223 -0.236 0.000 3.267 162 L HA 0.266 4.608 4.340 0.002 0.000 0.289 162 L C 1.044 177.865 176.870 -0.080 0.000 1.260 162 L CA 0.471 55.147 54.840 -0.273 0.000 1.034 162 L CB 1.631 43.411 42.059 -0.466 0.000 1.413 162 L HN 0.793 nan 8.230 nan 0.000 0.594 163 G N -0.639 108.145 108.800 -0.026 0.000 2.234 163 G HA2 -0.261 3.700 3.960 0.002 0.000 0.235 163 G HA3 -0.261 3.700 3.960 0.002 0.000 0.235 163 G C 0.514 175.408 174.900 -0.010 0.000 0.997 163 G CA -0.045 45.041 45.100 -0.023 0.000 0.623 163 G HN 0.297 nan 8.290 nan 0.000 0.514 164 c N 0.754 119.370 118.600 0.027 0.000 2.775 164 c HA 0.451 5.022 4.570 0.002 0.000 0.391 164 c C 1.446 175.540 174.090 0.007 0.000 1.295 164 c CA -0.058 56.287 56.329 0.027 0.000 2.119 164 c CB 0.856 43.395 42.510 0.048 0.000 2.705 164 c HN 0.456 nan 8.230 nan 0.000 0.710 165 V N 4.396 124.325 119.914 0.025 0.000 2.385 165 V HA 0.218 4.339 4.120 0.002 0.000 0.269 165 V C -1.926 174.262 176.094 0.156 0.000 1.043 165 V CA -0.940 61.388 62.300 0.047 0.000 0.906 165 V CB 0.778 32.657 31.823 0.093 0.000 0.995 165 V HN 0.776 nan 8.190 nan 0.000 0.467 166 P HA 0.201 nan 4.420 nan 0.000 0.268 166 P C -0.214 177.377 177.300 0.485 0.000 1.205 166 P CA -0.026 63.263 63.100 0.314 0.000 0.771 166 P CB 0.493 32.363 31.700 0.284 0.000 0.858 167 I N 1.989 122.783 120.570 0.373 0.000 2.441 167 I HA 0.223 4.394 4.170 0.002 0.000 0.287 167 I C 1.381 177.633 176.117 0.226 0.000 1.049 167 I CA 0.009 61.481 61.300 0.287 0.000 1.381 167 I CB 0.590 38.732 38.000 0.236 0.000 1.409 167 I HN 0.360 nan 8.210 nan 0.000 0.523 168 G N 3.526 112.333 108.800 0.011 0.000 2.467 168 G HA2 0.234 4.195 3.960 0.002 0.000 0.257 168 G HA3 0.234 4.195 3.960 0.002 0.000 0.257 168 G C 0.046 174.686 174.900 -0.434 0.000 1.227 168 G CA -0.212 44.593 45.100 -0.492 0.000 0.835 168 G HN 0.844 nan 8.290 nan 0.000 0.556 169 E N -1.550 118.248 120.200 -0.670 0.000 2.320 169 E HA -0.154 4.197 4.350 0.002 0.000 0.234 169 E C 0.348 176.831 176.600 -0.194 0.000 1.183 169 E CA 0.403 56.574 56.400 -0.383 0.000 0.713 169 E CB -1.573 27.965 29.700 -0.270 0.000 1.226 169 E HN 0.930 nan 8.360 nan 0.000 0.382 170 A N -0.161 122.584 122.820 -0.124 0.000 2.564 170 A HA 0.940 5.261 4.320 0.002 0.000 0.288 170 A C 0.455 178.109 177.584 0.117 0.000 1.164 170 A CA 0.120 52.156 52.037 -0.002 0.000 0.712 170 A CB 1.717 20.760 19.000 0.072 0.000 1.303 170 A HN 0.964 nan 8.150 nan 0.000 0.418 171 G N -0.370 108.472 108.800 0.070 0.000 2.756 171 G HA2 0.020 3.982 3.960 0.002 0.000 0.678 171 G HA3 0.020 3.982 3.960 0.002 0.000 0.678 171 G C -0.582 174.484 174.900 0.276 0.000 1.349 171 G CA 0.104 45.389 45.100 0.308 0.000 0.847 171 G HN 0.813 nan 8.290 nan 0.000 0.548 172 D N -0.087 120.557 120.400 0.405 0.000 2.370 172 D HA 0.300 4.941 4.640 0.002 0.000 0.230 172 D C 0.688 176.705 176.300 -0.471 0.000 1.143 172 D CA 0.575 54.501 54.000 -0.123 0.000 0.834 172 D CB -0.117 40.454 40.800 -0.382 0.000 0.944 172 D HN 0.287 nan 8.370 nan 0.000 0.504 173 F N -0.557 119.461 119.950 0.114 0.000 2.811 173 F HA 0.277 4.805 4.527 0.002 0.000 0.342 173 F C 1.454 177.313 175.800 0.097 0.000 1.203 173 F CA -0.723 57.335 58.000 0.097 0.000 1.173 173 F CB 0.715 39.792 39.000 0.127 0.000 1.094 173 F HN -0.046 nan 8.300 nan 0.000 0.510 174 G N 0.842 109.728 108.800 0.144 0.000 2.321 174 G HA2 -0.135 3.826 3.960 0.002 0.000 0.287 174 G HA3 -0.135 3.826 3.960 0.002 0.000 0.287 174 G C 0.733 175.669 174.900 0.060 0.000 1.018 174 G CA 0.483 45.622 45.100 0.066 0.000 0.855 174 G HN 0.811 nan 8.290 nan 0.000 0.507 175 G N -1.604 107.279 108.800 0.137 0.000 3.259 175 G HA2 0.560 4.521 3.960 0.002 0.000 0.193 175 G HA3 0.560 4.521 3.960 0.002 0.000 0.193 175 G C -0.318 174.547 174.900 -0.060 0.000 1.457 175 G CA -0.304 44.871 45.100 0.125 0.000 0.771 175 G HN 0.305 nan 8.290 nan 0.000 0.765 176 W N -0.293 121.186 121.300 0.299 0.000 2.689 176 W HA 0.663 5.324 4.660 0.002 0.000 0.340 176 W C -1.591 175.179 176.519 0.418 0.000 1.060 176 W CA -0.713 56.810 57.345 0.298 0.000 1.218 176 W CB 2.175 31.780 29.460 0.241 0.000 1.410 176 W HN 0.211 nan 8.180 nan 0.000 0.528 177 F N 2.773 122.934 119.950 0.352 0.000 2.493 177 F HA 0.448 4.977 4.527 0.002 0.000 0.329 177 F C -0.627 175.290 175.800 0.194 0.000 1.126 177 F CA -1.090 57.012 58.000 0.170 0.000 0.937 177 F CB 0.828 39.837 39.000 0.015 0.000 1.146 177 F HN 0.182 nan 8.300 nan 0.000 0.442 178 C N 10.093 129.053 119.300 -0.566 0.000 2.303 178 C HA 0.440 4.901 4.460 0.002 0.000 0.341 178 C C -1.001 173.450 174.990 -0.900 0.000 1.244 178 C CA -1.822 56.948 59.018 -0.414 0.000 1.765 178 C CB 0.382 28.073 27.740 -0.081 0.000 2.379 178 C HN 0.780 nan 8.230 nan 0.000 0.530 179 P HA -0.026 nan 4.420 nan 0.000 0.223 179 P C 1.477 178.670 177.300 -0.179 0.000 1.151 179 P CA 1.234 64.216 63.100 -0.197 0.000 0.787 179 P CB -0.044 31.679 31.700 0.040 0.000 0.788 180 c N -0.796 117.687 118.600 -0.196 0.000 2.462 180 c HA -0.069 4.502 4.570 0.002 0.000 0.278 180 c C 1.878 175.564 174.090 -0.674 0.000 1.253 180 c CA 1.176 57.312 56.329 -0.322 0.000 1.713 180 c CB -2.066 40.369 42.510 -0.124 0.000 2.049 180 c HN 0.388 nan 8.230 nan 0.000 0.477 181 H N -1.627 117.437 119.070 -0.011 0.000 3.007 181 H HA 0.373 4.931 4.556 0.002 0.000 0.251 181 H C 1.048 176.337 175.328 -0.066 0.000 1.188 181 H CA 0.541 56.590 56.048 0.002 0.000 1.017 181 H CB -0.145 29.659 29.762 0.071 0.000 1.805 181 H HN 0.396 nan 8.280 nan 0.000 0.659 182 G N 1.095 109.826 108.800 -0.114 0.000 2.291 182 G HA2 -0.264 3.697 3.960 0.002 0.000 0.271 182 G HA3 -0.264 3.697 3.960 0.002 0.000 0.271 182 G C -0.297 174.560 174.900 -0.072 0.000 1.099 182 G CA 0.257 45.309 45.100 -0.079 0.000 0.919 182 G HN 0.301 nan 8.290 nan 0.000 0.496 183 S N 0.177 115.725 115.700 -0.254 0.000 2.429 183 S HA 0.592 5.063 4.470 0.002 0.000 0.302 183 S C -0.166 174.321 174.600 -0.190 0.000 1.115 183 S CA -0.573 57.531 58.200 -0.160 0.000 1.095 183 S CB 0.751 63.862 63.200 -0.147 0.000 0.987 183 S HN 0.496 nan 8.310 nan 0.000 0.474 184 H N 1.667 120.693 119.070 -0.074 0.000 2.467 184 H HA 0.497 5.054 4.556 0.002 0.000 0.326 184 H C -1.068 174.153 175.328 -0.178 0.000 1.094 184 H CA -0.233 55.894 56.048 0.131 0.000 1.253 184 H CB 0.478 30.450 29.762 0.349 0.000 1.439 184 H HN 0.511 nan 8.280 nan 0.000 0.479 185 Y N 0.924 121.426 120.300 0.336 0.000 2.468 185 Y HA 0.218 4.770 4.550 0.002 0.000 0.342 185 Y C 0.166 176.284 175.900 0.363 0.000 1.021 185 Y CA -1.125 57.135 58.100 0.267 0.000 1.079 185 Y CB 1.235 39.870 38.460 0.292 0.000 1.226 185 Y HN 0.708 nan 8.280 nan 0.000 0.460 186 D N 0.379 121.022 120.400 0.406 0.000 2.451 186 D HA 0.073 4.714 4.640 0.002 0.000 0.259 186 D C 0.788 177.363 176.300 0.458 0.000 1.201 186 D CA -0.485 53.749 54.000 0.390 0.000 1.028 186 D CB 0.705 41.663 40.800 0.264 0.000 1.095 186 D HN 0.416 nan 8.370 nan 0.000 0.539 187 I N -0.408 120.373 120.570 0.353 0.000 3.102 187 I HA -0.129 4.042 4.170 0.002 0.000 0.278 187 I C 1.456 177.788 176.117 0.357 0.000 1.316 187 I CA 1.118 62.629 61.300 0.351 0.000 1.425 187 I CB -0.789 37.333 38.000 0.204 0.000 1.073 187 I HN 0.428 nan 8.210 nan 0.000 0.503 188 S N -0.639 115.240 115.700 0.298 0.000 2.603 188 S HA 0.357 4.829 4.470 0.002 0.000 0.232 188 S C 1.397 176.100 174.600 0.171 0.000 1.016 188 S CA 0.339 58.664 58.200 0.209 0.000 0.976 188 S CB -0.255 63.037 63.200 0.154 0.000 0.921 188 S HN 0.664 nan 8.310 nan 0.000 0.516 189 G N 2.037 110.975 108.800 0.231 0.000 2.148 189 G HA2 -0.245 3.716 3.960 0.002 0.000 0.254 189 G HA3 -0.245 3.716 3.960 0.002 0.000 0.254 189 G C -0.003 175.039 174.900 0.237 0.000 0.981 189 G CA 0.083 45.251 45.100 0.113 0.000 0.670 189 G HN 0.558 nan 8.290 nan 0.000 0.528 190 R N -0.573 120.070 120.500 0.239 0.000 2.490 190 R HA 0.535 4.876 4.340 0.002 0.000 0.278 190 R C 0.291 176.681 176.300 0.151 0.000 1.069 190 R CA -0.831 55.379 56.100 0.182 0.000 1.080 190 R CB 1.021 31.378 30.300 0.095 0.000 1.030 190 R HN 0.232 nan 8.270 nan 0.000 0.491 191 I N 2.401 122.991 120.570 0.032 0.000 2.452 191 I HA -0.010 4.161 4.170 0.002 0.000 0.287 191 I C 0.787 176.742 176.117 -0.270 0.000 1.079 191 I CA 0.397 61.551 61.300 -0.243 0.000 1.387 191 I CB 0.453 38.337 38.000 -0.194 0.000 1.404 191 I HN 0.507 nan 8.210 nan 0.000 0.522 192 R N 5.565 125.806 120.500 -0.432 0.000 2.257 192 R HA 0.325 4.667 4.340 0.002 0.000 0.195 192 R C 0.052 176.047 176.300 -0.509 0.000 0.921 192 R CA 0.187 55.921 56.100 -0.609 0.000 1.069 192 R CB 0.053 29.552 30.300 -1.335 0.000 1.115 192 R HN 0.575 nan 8.270 nan 0.000 0.571 193 K N -0.704 119.486 120.400 -0.350 0.000 2.578 193 K HA 0.420 4.741 4.320 0.002 0.000 0.269 193 K C -1.087 175.501 176.600 -0.021 0.000 0.941 193 K CA 0.178 56.386 56.287 -0.130 0.000 0.847 193 K CB 1.987 34.452 32.500 -0.058 0.000 1.397 193 K HN 0.220 nan 8.250 nan 0.000 0.422 194 G N 2.430 111.222 108.800 -0.013 0.000 2.434 194 G HA2 -0.091 3.870 3.960 0.002 0.000 0.671 194 G HA3 -0.091 3.870 3.960 0.002 0.000 0.671 194 G C -2.343 172.481 174.900 -0.127 0.000 1.280 194 G CA -0.404 44.675 45.100 -0.034 0.000 0.975 194 G HN 0.415 nan 8.290 nan 0.000 0.510 195 P HA 0.251 nan 4.420 nan 0.000 0.229 195 P C 1.086 178.233 177.300 -0.254 0.000 1.160 195 P CA 1.424 64.319 63.100 -0.342 0.000 0.777 195 P CB -0.033 31.245 31.700 -0.703 0.000 0.814 196 A N 2.574 125.286 122.820 -0.181 0.000 2.520 196 A HA 0.194 4.516 4.320 0.002 0.000 0.245 196 A C -1.077 176.497 177.584 -0.016 0.000 1.072 196 A CA -0.722 51.316 52.037 0.001 0.000 0.761 196 A CB -0.230 18.797 19.000 0.046 0.000 1.004 196 A HN 0.137 nan 8.150 nan 0.000 0.499 197 P HA 0.190 nan 4.420 nan 0.000 0.245 197 P C -0.123 177.190 177.300 0.022 0.000 1.199 197 P CA 0.519 63.628 63.100 0.015 0.000 0.807 197 P CB 0.276 31.992 31.700 0.027 0.000 1.002 198 L N -0.329 120.926 121.223 0.053 0.000 2.350 198 L HA 0.445 4.787 4.340 0.002 0.000 0.260 198 L C 0.187 177.133 176.870 0.127 0.000 1.015 198 L CA -1.250 53.629 54.840 0.065 0.000 0.821 198 L CB 1.412 43.503 42.059 0.053 0.000 1.370 198 L HN -0.260 nan 8.230 nan 0.000 0.416 199 N N 1.042 119.808 118.700 0.109 0.000 2.444 199 N HA 0.315 5.057 4.740 0.002 0.000 0.255 199 N C -0.469 175.105 175.510 0.107 0.000 1.255 199 N CA -0.379 52.767 53.050 0.160 0.000 0.933 199 N CB 0.704 39.249 38.487 0.096 0.000 1.143 199 N HN 0.401 nan 8.380 nan 0.000 0.453 200 L N 0.775 122.023 121.223 0.041 0.000 2.559 200 L HA -0.018 4.324 4.340 0.002 0.000 0.274 200 L C 1.352 178.167 176.870 -0.091 0.000 1.205 200 L CA 0.299 55.051 54.840 -0.146 0.000 0.907 200 L CB -0.013 41.830 42.059 -0.360 0.000 1.153 200 L HN 0.458 nan 8.230 nan 0.000 0.490 201 E N 3.159 123.308 120.200 -0.085 0.000 2.414 201 E HA 0.085 4.436 4.350 0.002 0.000 0.263 201 E C -0.807 175.753 176.600 -0.067 0.000 1.000 201 E CA -0.659 55.710 56.400 -0.052 0.000 0.914 201 E CB 0.774 30.452 29.700 -0.036 0.000 0.948 201 E HN 0.302 nan 8.360 nan 0.000 0.444 202 I N 7.775 128.328 120.570 -0.029 0.000 2.325 202 I HA 0.205 4.376 4.170 0.002 0.000 0.291 202 I C -1.753 174.356 176.117 -0.013 0.000 1.019 202 I CA -1.966 59.325 61.300 -0.014 0.000 1.302 202 I CB 1.056 39.090 38.000 0.057 0.000 1.401 202 I HN 0.476 nan 8.210 nan 0.000 0.485 203 P HA 0.386 nan 4.420 nan 0.000 0.278 203 P C -1.013 176.271 177.300 -0.026 0.000 1.266 203 P CA -0.672 62.344 63.100 -0.141 0.000 0.807 203 P CB 0.988 32.439 31.700 -0.416 0.000 1.094 204 A N 1.535 124.296 122.820 -0.098 0.000 2.401 204 A HA 0.539 4.860 4.320 0.002 0.000 0.259 204 A C -0.507 177.053 177.584 -0.040 0.000 1.103 204 A CA 0.066 52.064 52.037 -0.066 0.000 0.789 204 A CB -0.661 18.298 19.000 -0.069 0.000 1.035 204 A HN 0.644 nan 8.150 nan 0.000 0.491 205 Y N -1.134 119.025 120.300 -0.236 0.000 2.689 205 Y HA 0.801 5.352 4.550 0.002 0.000 0.333 205 Y C -0.842 174.912 175.900 -0.243 0.000 1.208 205 Y CA -1.344 56.581 58.100 -0.291 0.000 1.055 205 Y CB 0.928 39.154 38.460 -0.389 0.000 1.304 205 Y HN 0.619 nan 8.280 nan 0.000 0.455 206 E N 0.775 120.877 120.200 -0.164 0.000 2.366 206 E HA 0.458 4.809 4.350 0.002 0.000 0.278 206 E C -1.894 174.591 176.600 -0.191 0.000 0.923 206 E CA -0.794 55.505 56.400 -0.169 0.000 0.761 206 E CB 2.651 32.299 29.700 -0.087 0.000 1.231 206 E HN 0.473 nan 8.360 nan 0.000 0.443 207 F N 1.010 120.961 119.950 0.001 0.000 2.380 207 F HA 0.344 4.872 4.527 0.002 0.000 0.321 207 F C 0.634 176.423 175.800 -0.018 0.000 1.103 207 F CA 0.059 58.057 58.000 -0.004 0.000 1.067 207 F CB 0.934 39.942 39.000 0.013 0.000 1.265 207 F HN 0.271 nan 8.300 nan 0.000 0.517 208 D N 0.738 121.257 120.400 0.198 0.000 3.117 208 D HA 0.299 4.940 4.640 0.002 0.000 0.241 208 D C 0.274 176.621 176.300 0.079 0.000 1.385 208 D CA 0.889 54.947 54.000 0.097 0.000 0.855 208 D CB 0.347 41.171 40.800 0.041 0.000 1.498 208 D HN 0.728 nan 8.370 nan 0.000 0.584 209 G N 2.864 111.715 108.800 0.086 0.000 2.559 209 G HA2 -0.347 3.614 3.960 0.002 0.000 0.282 209 G HA3 -0.347 3.614 3.960 0.002 0.000 0.282 209 G C 0.653 175.596 174.900 0.070 0.000 1.177 209 G CA 0.474 45.611 45.100 0.062 0.000 0.960 209 G HN 0.411 nan 8.290 nan 0.000 0.540 210 D N 2.149 122.580 120.400 0.052 0.000 2.339 210 D HA 0.234 4.876 4.640 0.002 0.000 0.217 210 D C 1.022 177.326 176.300 0.008 0.000 1.050 210 D CA 1.177 55.207 54.000 0.049 0.000 0.856 210 D CB 0.211 41.040 40.800 0.048 0.000 0.922 210 D HN 0.598 nan 8.370 nan 0.000 0.518 211 K N -0.355 120.046 120.400 0.001 0.000 2.443 211 K HA 0.606 4.927 4.320 0.002 0.000 0.251 211 K C -1.062 175.498 176.600 -0.068 0.000 0.972 211 K CA -0.977 55.275 56.287 -0.058 0.000 0.833 211 K CB 2.048 34.519 32.500 -0.049 0.000 1.317 211 K HN -0.159 nan 8.250 nan 0.000 0.441 212 V N 1.844 121.647 119.914 -0.184 0.000 2.815 212 V HA 0.585 4.706 4.120 0.002 0.000 0.314 212 V C -0.883 175.075 176.094 -0.228 0.000 1.064 212 V CA -1.238 60.887 62.300 -0.292 0.000 0.952 212 V CB 1.545 33.030 31.823 -0.564 0.000 1.020 212 V HN 0.814 nan 8.190 nan 0.000 0.439 213 I N 6.194 126.638 120.570 -0.210 0.000 2.420 213 I HA 0.537 4.709 4.170 0.002 0.000 0.282 213 I C -1.011 174.999 176.117 -0.178 0.000 1.019 213 I CA -0.476 60.734 61.300 -0.151 0.000 1.130 213 I CB 1.489 39.437 38.000 -0.087 0.000 1.262 213 I HN 0.442 nan 8.210 nan 0.000 0.454 214 V N 7.198 126.966 119.914 -0.243 0.000 2.567 214 V HA 0.946 5.067 4.120 0.002 0.000 0.289 214 V C 0.681 176.507 176.094 -0.447 0.000 1.049 214 V CA 0.297 62.351 62.300 -0.410 0.000 0.969 214 V CB 0.796 32.263 31.823 -0.594 0.000 0.995 214 V HN 1.026 nan 8.190 nan 0.000 0.471 215 G N 0.000 108.490 108.800 -0.516 0.000 5.446 215 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 215 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 215 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925