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 2zw3_1_D DATA FIRST_RESID 2 DATA SEQUENCE DWGTLQTILG GVNKHSTSIG KIWLTVLFIF RIMILVVAAK EVWGDEQADF DATA SEQUENCE VcNTLQPGcK NVcYDHYFPI SHIRLWALQL IFVSTPALLV AMHVAYRRHE DATA SEQUENCE KKRKFIKGXX XXXXXXXXXX XXXKVRIEGS LWWTYTSSIF FRVIFEAAFM DATA SEQUENCE YVFYVMYDGF SMQRLVKcNA WPcPNTVDcF VSRPTEKTVF TVFMIAVSGI DATA SEQUENCE CILLNVTELC YLLIRY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.207 176.300 -0.155 0.000 2.045 2 D CA 0.000 53.724 54.000 -0.461 0.000 0.868 2 D CB 0.000 40.605 40.800 -0.325 0.000 0.688 3 W N 1.384 122.708 121.300 0.040 0.000 2.357 3 W HA 0.548 5.194 4.660 -0.023 0.000 0.317 3 W C 1.339 177.894 176.519 0.060 0.000 1.101 3 W CA -0.142 57.233 57.345 0.051 0.000 1.380 3 W CB 1.653 31.141 29.460 0.046 0.000 1.266 3 W HN 0.282 nan 8.180 nan 0.000 0.419 4 G N 0.631 109.622 108.800 0.318 0.000 2.792 4 G HA2 -0.381 3.565 3.960 -0.022 0.000 0.201 4 G HA3 -0.381 3.565 3.960 -0.022 0.000 0.201 4 G C 1.047 176.043 174.900 0.160 0.000 1.322 4 G CA 0.322 45.557 45.100 0.225 0.000 0.910 4 G HN 0.408 nan 8.290 nan 0.000 0.535 5 T N 1.113 115.740 114.554 0.120 0.000 2.803 5 T HA 0.082 4.418 4.350 -0.022 0.000 0.269 5 T C 2.461 177.208 174.700 0.078 0.000 1.052 5 T CA 2.032 64.181 62.100 0.082 0.000 1.136 5 T CB -0.237 68.660 68.868 0.049 0.000 0.864 5 T HN 0.378 nan 8.240 nan 0.000 0.467 6 L N -0.128 121.151 121.223 0.093 0.000 2.307 6 L HA 0.131 4.457 4.340 -0.022 0.000 0.211 6 L C 2.716 179.638 176.870 0.087 0.000 1.099 6 L CA 0.425 55.315 54.840 0.084 0.000 0.816 6 L CB -0.364 41.748 42.059 0.090 0.000 0.952 6 L HN 0.128 nan 8.230 nan 0.000 0.455 7 Q N -0.164 119.700 119.800 0.107 0.000 2.226 7 Q HA -0.118 4.209 4.340 -0.022 0.000 0.204 7 Q C 2.096 178.116 176.000 0.032 0.000 0.975 7 Q CA 1.661 57.510 55.803 0.077 0.000 0.866 7 Q CB -0.445 28.358 28.738 0.109 0.000 0.915 7 Q HN 0.370 nan 8.270 nan 0.000 0.440 8 T N -0.189 114.395 114.554 0.050 0.000 3.035 8 T HA 0.112 4.449 4.350 -0.022 0.000 0.259 8 T C 1.683 176.413 174.700 0.050 0.000 1.078 8 T CA 0.288 62.412 62.100 0.041 0.000 1.132 8 T CB -0.004 68.899 68.868 0.058 0.000 0.900 8 T HN 0.180 nan 8.240 nan 0.000 0.480 9 I N 0.895 121.498 120.570 0.055 0.000 2.264 9 I HA -0.120 4.036 4.170 -0.022 0.000 0.248 9 I C 1.962 178.116 176.117 0.060 0.000 1.111 9 I CA 1.397 62.731 61.300 0.056 0.000 1.382 9 I CB -0.219 37.812 38.000 0.052 0.000 1.060 9 I HN 0.220 nan 8.210 nan 0.000 0.418 10 L N -0.736 120.521 121.223 0.056 0.000 2.515 10 L HA 0.188 4.514 4.340 -0.022 0.000 0.223 10 L C 2.463 179.363 176.870 0.050 0.000 1.079 10 L CA 0.565 55.442 54.840 0.061 0.000 0.857 10 L CB -0.422 41.673 42.059 0.061 0.000 1.050 10 L HN 0.208 nan 8.230 nan 0.000 0.476 11 G N -0.019 108.795 108.800 0.024 0.000 2.395 11 G HA2 -0.114 3.832 3.960 -0.022 0.000 0.214 11 G HA3 -0.114 3.832 3.960 -0.022 0.000 0.214 11 G C 1.140 176.056 174.900 0.026 0.000 1.177 11 G CA 0.552 45.642 45.100 -0.016 0.000 0.794 11 G HN 0.390 nan 8.290 nan 0.000 0.532 12 G N 1.089 109.924 108.800 0.059 0.000 3.102 12 G HA2 0.402 4.349 3.960 -0.022 0.000 0.264 12 G HA3 0.402 4.349 3.960 -0.022 0.000 0.264 12 G C 0.220 175.206 174.900 0.143 0.000 0.788 12 G CA -0.391 44.775 45.100 0.109 0.000 2.029 12 G HN 0.249 nan 8.290 nan 0.000 0.608 13 V N 1.314 121.356 119.914 0.213 0.000 3.139 13 V HA -0.054 4.052 4.120 -0.022 0.000 0.307 13 V C 1.595 177.801 176.094 0.186 0.000 1.095 13 V CA -0.440 61.998 62.300 0.230 0.000 1.160 13 V CB 0.590 32.600 31.823 0.311 0.000 1.003 13 V HN 0.455 nan 8.190 nan 0.000 0.489 14 N N 1.767 120.555 118.700 0.146 0.000 2.043 14 N HA -0.054 4.673 4.740 -0.022 0.000 0.193 14 N C 0.860 176.386 175.510 0.026 0.000 1.037 14 N CA 2.032 55.132 53.050 0.082 0.000 0.851 14 N CB -0.260 38.277 38.487 0.083 0.000 1.027 14 N HN 0.865 nan 8.380 nan 0.000 0.422 15 K N 0.264 120.694 120.400 0.049 0.000 3.072 15 K HA 0.166 4.473 4.320 -0.022 0.000 0.216 15 K C -0.002 176.652 176.600 0.090 0.000 1.253 15 K CA -0.460 55.813 56.287 -0.023 0.000 0.891 15 K CB -1.383 31.125 32.500 0.013 0.000 1.224 15 K HN 0.540 nan 8.250 nan 0.000 0.570 16 H N -1.442 117.734 119.070 0.177 0.000 2.344 16 H HA 0.488 5.031 4.556 -0.022 0.000 0.307 16 H C 0.855 176.299 175.328 0.193 0.000 1.057 16 H CA 0.986 57.170 56.048 0.227 0.000 1.373 16 H CB 0.538 30.131 29.762 -0.282 0.000 1.421 16 H HN 0.828 nan 8.280 nan 0.000 0.532 17 S N 0.713 116.476 115.700 0.105 0.000 2.643 17 S HA 0.469 4.925 4.470 -0.022 0.000 0.270 17 S C -0.372 174.275 174.600 0.079 0.000 1.166 17 S CA -0.361 57.925 58.200 0.144 0.000 0.815 17 S CB 1.492 64.784 63.200 0.154 0.000 1.139 17 S HN 0.424 nan 8.310 nan 0.000 0.472 18 T N -1.242 113.375 114.554 0.105 0.000 3.250 18 T HA 0.720 5.056 4.350 -0.022 0.000 0.391 18 T C 0.354 175.121 174.700 0.111 0.000 1.502 18 T CA 0.512 62.659 62.100 0.078 0.000 1.320 18 T CB 0.076 68.982 68.868 0.063 0.000 1.102 18 T HN 1.482 nan 8.240 nan 0.000 0.610 19 S N 1.932 117.678 115.700 0.076 0.000 2.817 19 S HA 0.509 4.965 4.470 -0.022 0.000 0.262 19 S C 1.229 175.792 174.600 -0.061 0.000 1.051 19 S CA 0.007 58.234 58.200 0.044 0.000 1.185 19 S CB -0.335 62.844 63.200 -0.036 0.000 1.152 19 S HN 0.856 nan 8.310 nan 0.000 0.653 20 I N -0.016 120.523 120.570 -0.051 0.000 4.586 20 I HA -0.281 3.875 4.170 -0.022 0.000 0.195 20 I C 1.360 177.383 176.117 -0.157 0.000 1.533 20 I CA 0.756 61.986 61.300 -0.117 0.000 1.320 20 I CB -1.464 36.416 38.000 -0.199 0.000 2.386 20 I HN 0.405 nan 8.210 nan 0.000 0.279 21 G N 0.126 108.872 108.800 -0.090 0.000 3.324 21 G HA2 0.153 4.099 3.960 -0.022 0.000 0.251 21 G HA3 0.153 4.099 3.960 -0.022 0.000 0.251 21 G C 1.276 176.230 174.900 0.089 0.000 1.072 21 G CA -0.192 44.901 45.100 -0.013 0.000 0.787 21 G HN 0.143 nan 8.290 nan 0.000 0.537 22 K N 1.008 121.473 120.400 0.108 0.000 2.044 22 K HA 0.064 4.371 4.320 -0.022 0.000 0.204 22 K C 2.347 179.061 176.600 0.190 0.000 1.049 22 K CA 1.001 57.396 56.287 0.180 0.000 0.945 22 K CB -0.496 32.157 32.500 0.256 0.000 0.724 22 K HN 0.573 nan 8.250 nan 0.000 0.440 23 I N -3.131 117.551 120.570 0.188 0.000 2.339 23 I HA -0.000 4.156 4.170 -0.022 0.000 0.245 23 I C 2.211 178.464 176.117 0.226 0.000 1.096 23 I CA 0.434 61.845 61.300 0.185 0.000 1.408 23 I CB -0.740 37.360 38.000 0.167 0.000 1.092 23 I HN -0.080 nan 8.210 nan 0.000 0.423 24 W N 1.830 123.140 121.300 0.017 0.000 2.275 24 W HA -0.272 4.375 4.660 -0.022 0.000 0.321 24 W C 2.566 179.086 176.519 0.002 0.000 1.269 24 W CA 2.300 59.643 57.345 -0.003 0.000 1.274 24 W CB -0.709 28.736 29.460 -0.025 0.000 1.141 24 W HN 0.201 nan 8.180 nan 0.000 0.493 25 L N -0.766 120.592 121.223 0.225 0.000 2.083 25 L HA -0.225 4.102 4.340 -0.022 0.000 0.209 25 L C 2.231 179.175 176.870 0.124 0.000 1.083 25 L CA 2.033 56.952 54.840 0.131 0.000 0.752 25 L CB -0.673 41.447 42.059 0.103 0.000 0.899 25 L HN -0.138 nan 8.230 nan 0.000 0.433 26 T N -1.532 113.090 114.554 0.112 0.000 2.978 26 T HA -0.061 4.276 4.350 -0.022 0.000 0.262 26 T C 1.837 176.626 174.700 0.148 0.000 1.063 26 T CA 1.003 63.168 62.100 0.109 0.000 1.140 26 T CB 0.141 69.027 68.868 0.030 0.000 0.886 26 T HN 0.129 nan 8.240 nan 0.000 0.470 27 V N 1.891 121.860 119.914 0.091 0.000 2.407 27 V HA -0.118 3.989 4.120 -0.022 0.000 0.248 27 V C 2.420 178.546 176.094 0.054 0.000 1.055 27 V CA 1.413 63.745 62.300 0.053 0.000 1.049 27 V CB -0.595 31.211 31.823 -0.029 0.000 0.662 27 V HN 0.460 nan 8.190 nan 0.000 0.455 28 L N -1.381 119.838 121.223 -0.005 0.000 2.005 28 L HA -0.166 4.161 4.340 -0.022 0.000 0.207 28 L C 2.402 179.367 176.870 0.158 0.000 1.072 28 L CA 1.989 56.823 54.840 -0.010 0.000 0.744 28 L CB -0.748 41.232 42.059 -0.132 0.000 0.895 28 L HN 0.325 nan 8.230 nan 0.000 0.433 29 F N 1.035 121.004 119.950 0.030 0.000 2.111 29 F HA -0.335 4.179 4.527 -0.022 0.000 0.300 29 F C 2.318 178.156 175.800 0.065 0.000 1.088 29 F CA 1.763 59.791 58.000 0.047 0.000 1.243 29 F CB -0.076 38.947 39.000 0.038 0.000 0.996 29 F HN -0.066 nan 8.300 nan 0.000 0.483 30 I N -1.036 119.724 120.570 0.318 0.000 2.110 30 I HA -0.291 3.865 4.170 -0.022 0.000 0.236 30 I C 2.327 178.510 176.117 0.109 0.000 1.068 30 I CA 1.590 63.010 61.300 0.200 0.000 1.333 30 I CB -0.828 37.281 38.000 0.180 0.000 1.054 30 I HN 0.198 nan 8.210 nan 0.000 0.402 31 F N 2.055 121.988 119.950 -0.028 0.000 2.082 31 F HA -0.375 4.139 4.527 -0.022 0.000 0.298 31 F C 2.765 178.496 175.800 -0.115 0.000 1.091 31 F CA 2.137 60.091 58.000 -0.076 0.000 1.230 31 F CB -0.290 38.646 39.000 -0.108 0.000 0.983 31 F HN -0.108 nan 8.300 nan 0.000 0.485 32 R N 0.161 120.762 120.500 0.168 0.000 2.148 32 R HA -0.126 4.201 4.340 -0.022 0.000 0.227 32 R C 2.121 178.301 176.300 -0.199 0.000 1.103 32 R CA 1.580 57.667 56.100 -0.022 0.000 0.983 32 R CB -0.424 29.858 30.300 -0.030 0.000 0.874 32 R HN 0.522 nan 8.270 nan 0.000 0.451 33 I N 0.086 120.545 120.570 -0.185 0.000 3.419 33 I HA -0.096 4.061 4.170 -0.022 0.000 0.286 33 I C 1.553 177.591 176.117 -0.131 0.000 1.268 33 I CA 0.304 61.509 61.300 -0.158 0.000 1.414 33 I CB 0.267 38.195 38.000 -0.119 0.000 1.074 33 I HN 0.178 nan 8.210 nan 0.000 0.457 34 M N -0.266 119.223 119.600 -0.186 0.000 2.216 34 M HA -0.019 4.448 4.480 -0.022 0.000 0.264 34 M C 2.137 178.278 176.300 -0.265 0.000 1.080 34 M CA 1.519 56.697 55.300 -0.203 0.000 1.153 34 M CB -0.685 31.772 32.600 -0.238 0.000 1.356 34 M HN 0.237 nan 8.290 nan 0.000 0.432 35 I N -0.421 119.885 120.570 -0.439 0.000 2.286 35 I HA -0.296 3.861 4.170 -0.022 0.000 0.248 35 I C 2.153 178.117 176.117 -0.255 0.000 1.115 35 I CA 1.274 62.300 61.300 -0.457 0.000 1.392 35 I CB -0.034 37.586 38.000 -0.632 0.000 1.065 35 I HN 0.267 nan 8.210 nan 0.000 0.418 36 L N -0.146 120.953 121.223 -0.205 0.000 2.109 36 L HA -0.083 4.244 4.340 -0.022 0.000 0.207 36 L C 2.130 179.004 176.870 0.007 0.000 1.086 36 L CA 0.864 55.653 54.840 -0.086 0.000 0.760 36 L CB 0.010 42.007 42.059 -0.104 0.000 0.910 36 L HN 0.067 nan 8.230 nan 0.000 0.437 37 V N -0.672 119.232 119.914 -0.018 0.000 3.592 37 V HA -0.075 4.032 4.120 -0.022 0.000 0.272 37 V C 1.712 177.834 176.094 0.046 0.000 1.228 37 V CA 0.705 63.020 62.300 0.025 0.000 1.173 37 V CB 0.505 32.341 31.823 0.023 0.000 0.873 37 V HN 0.327 nan 8.190 nan 0.000 0.476 38 V N -0.803 119.147 119.914 0.060 0.000 2.743 38 V HA 0.155 4.262 4.120 -0.022 0.000 0.237 38 V C 2.444 178.673 176.094 0.224 0.000 1.113 38 V CA 1.310 63.681 62.300 0.119 0.000 1.141 38 V CB 0.060 31.941 31.823 0.096 0.000 0.873 38 V HN 0.512 nan 8.190 nan 0.000 0.486 39 A N 0.760 123.808 122.820 0.380 0.000 1.863 39 A HA -0.301 4.006 4.320 -0.022 0.000 0.218 39 A C 2.372 180.195 177.584 0.398 0.000 1.233 39 A CA 3.176 55.493 52.037 0.467 0.000 0.655 39 A CB -1.343 18.065 19.000 0.679 0.000 0.839 39 A HN 0.686 nan 8.150 nan 0.000 0.454 40 A N -0.273 122.739 122.820 0.320 0.000 1.862 40 A HA -0.272 4.034 4.320 -0.022 0.000 0.217 40 A C 1.975 179.715 177.584 0.260 0.000 1.251 40 A CA 2.441 54.644 52.037 0.277 0.000 0.673 40 A CB -0.694 18.387 19.000 0.135 0.000 0.843 40 A HN 0.500 nan 8.150 nan 0.000 0.458 41 K N -0.327 120.170 120.400 0.161 0.000 2.360 41 K HA -0.131 4.176 4.320 -0.022 0.000 0.201 41 K C 1.676 178.336 176.600 0.099 0.000 1.046 41 K CA 1.586 57.943 56.287 0.117 0.000 0.945 41 K CB -0.123 32.428 32.500 0.085 0.000 0.750 41 K HN 0.743 nan 8.250 nan 0.000 0.464 42 E N 0.381 120.645 120.200 0.106 0.000 2.121 42 E HA -0.077 4.260 4.350 -0.022 0.000 0.194 42 E C 1.686 178.272 176.600 -0.023 0.000 0.940 42 E CA 0.457 56.877 56.400 0.033 0.000 0.884 42 E CB 0.412 30.120 29.700 0.014 0.000 0.874 42 E HN 0.036 nan 8.360 nan 0.000 0.471 43 V N -1.371 118.510 119.914 -0.054 0.000 3.506 43 V HA 0.123 4.230 4.120 -0.022 0.000 0.263 43 V C 0.954 176.793 176.094 -0.425 0.000 1.203 43 V CA 0.428 62.540 62.300 -0.314 0.000 1.133 43 V CB -0.507 30.976 31.823 -0.566 0.000 0.802 43 V HN 0.349 nan 8.190 nan 0.000 0.459 44 W N 1.139 122.444 121.300 0.009 0.000 2.872 44 W HA 0.496 5.142 4.660 -0.022 0.000 0.266 44 W C 2.479 179.015 176.519 0.028 0.000 1.276 44 W CA 0.430 57.801 57.345 0.044 0.000 1.471 44 W CB -0.607 28.906 29.460 0.088 0.000 1.071 44 W HN 0.233 nan 8.180 nan 0.000 0.619 45 G N 1.349 110.246 108.800 0.162 0.000 2.597 45 G HA2 -0.388 3.559 3.960 -0.022 0.000 0.222 45 G HA3 -0.388 3.559 3.960 -0.022 0.000 0.222 45 G C 0.867 175.781 174.900 0.024 0.000 1.135 45 G CA 2.001 47.145 45.100 0.074 0.000 0.759 45 G HN 0.230 nan 8.290 nan 0.000 0.595 46 D N 0.464 120.858 120.400 -0.011 0.000 2.264 46 D HA -0.007 4.619 4.640 -0.022 0.000 0.208 46 D C 2.443 178.734 176.300 -0.016 0.000 0.966 46 D CA 1.098 55.077 54.000 -0.035 0.000 0.864 46 D CB -0.163 40.592 40.800 -0.075 0.000 0.933 46 D HN 0.750 nan 8.370 nan 0.000 0.499 47 E N 0.890 121.109 120.200 0.032 0.000 2.095 47 E HA -0.443 3.894 4.350 -0.022 0.000 0.212 47 E C 1.992 178.570 176.600 -0.037 0.000 1.044 47 E CA 1.555 58.021 56.400 0.110 0.000 0.857 47 E CB -0.325 29.624 29.700 0.416 0.000 0.764 47 E HN 0.306 nan 8.360 nan 0.000 0.462 48 Q N 1.094 120.742 119.800 -0.254 0.000 2.089 48 Q HA 0.031 4.357 4.340 -0.022 0.000 0.195 48 Q C 2.129 178.039 176.000 -0.150 0.000 0.963 48 Q CA 1.621 57.123 55.803 -0.501 0.000 0.834 48 Q CB -0.319 28.014 28.738 -0.674 0.000 0.906 48 Q HN 0.395 nan 8.270 nan 0.000 0.452 49 A N 1.147 123.910 122.820 -0.095 0.000 1.849 49 A HA -0.238 4.069 4.320 -0.022 0.000 0.216 49 A C 1.528 179.109 177.584 -0.005 0.000 1.225 49 A CA 2.090 54.100 52.037 -0.045 0.000 0.653 49 A CB -1.305 17.671 19.000 -0.040 0.000 0.844 49 A HN 0.527 nan 8.150 nan 0.000 0.453 50 D N -1.257 119.144 120.400 0.002 0.000 2.355 50 D HA 0.130 4.756 4.640 -0.022 0.000 0.253 50 D C -0.298 176.041 176.300 0.065 0.000 1.187 50 D CA 0.097 54.102 54.000 0.008 0.000 0.900 50 D CB -0.543 40.246 40.800 -0.019 0.000 0.915 50 D HN 0.272 nan 8.370 nan 0.000 0.516 51 F N 1.846 121.754 119.950 -0.070 0.000 2.405 51 F HA 0.191 4.705 4.527 -0.022 0.000 0.358 51 F C 0.028 175.811 175.800 -0.028 0.000 1.151 51 F CA -1.227 56.743 58.000 -0.051 0.000 1.161 51 F CB 0.280 39.248 39.000 -0.054 0.000 1.245 51 F HN -0.225 nan 8.300 nan 0.000 0.545 52 V N 3.893 123.607 119.914 -0.333 0.000 2.350 52 V HA 0.418 4.525 4.120 -0.022 0.000 0.276 52 V C -0.258 175.641 176.094 -0.326 0.000 1.028 52 V CA -0.991 61.150 62.300 -0.265 0.000 0.860 52 V CB 0.234 31.964 31.823 -0.155 0.000 0.990 52 V HN 0.764 nan 8.190 nan 0.000 0.453 53 c N 5.194 123.621 118.600 -0.290 0.000 2.273 53 c HA 0.390 4.947 4.570 -0.022 0.000 0.328 53 c C 0.964 174.990 174.090 -0.108 0.000 1.275 53 c CA -0.396 55.804 56.329 -0.216 0.000 1.704 53 c CB 0.262 42.652 42.510 -0.200 0.000 2.326 53 c HN 0.951 nan 8.230 nan 0.000 0.517 54 N N 2.836 121.507 118.700 -0.048 0.000 2.744 54 N HA 0.088 4.814 4.740 -0.022 0.000 0.290 54 N C -0.194 175.285 175.510 -0.053 0.000 1.206 54 N CA 0.587 53.613 53.050 -0.041 0.000 1.119 54 N CB 0.026 38.516 38.487 0.006 0.000 1.449 54 N HN 0.885 nan 8.380 nan 0.000 0.514 55 T N 0.625 115.138 114.554 -0.067 0.000 2.840 55 T HA 0.360 4.696 4.350 -0.022 0.000 0.317 55 T C 0.105 174.764 174.700 -0.069 0.000 1.401 55 T CA -0.578 61.481 62.100 -0.068 0.000 1.028 55 T CB 0.394 69.215 68.868 -0.079 0.000 1.317 55 T HN -0.009 nan 8.240 nan 0.000 0.495 56 L N 1.722 122.906 121.223 -0.066 0.000 2.640 56 L HA 0.428 4.754 4.340 -0.022 0.000 0.230 56 L C 1.064 177.891 176.870 -0.071 0.000 1.123 56 L CA 0.196 54.998 54.840 -0.062 0.000 0.900 56 L CB -0.476 41.551 42.059 -0.053 0.000 1.146 56 L HN 0.601 nan 8.230 nan 0.000 0.484 57 Q N 1.282 121.030 119.800 -0.087 0.000 2.348 57 Q HA 0.151 4.478 4.340 -0.022 0.000 0.251 57 Q C -1.687 174.239 176.000 -0.123 0.000 1.113 57 Q CA -1.452 54.284 55.803 -0.112 0.000 0.902 57 Q CB 0.856 29.509 28.738 -0.142 0.000 1.333 57 Q HN -0.017 nan 8.270 nan 0.000 0.457 58 P HA -0.282 nan 4.420 nan 0.000 0.212 58 P C 0.931 178.168 177.300 -0.105 0.000 1.128 58 P CA 2.393 65.439 63.100 -0.089 0.000 0.961 58 P CB -0.115 31.540 31.700 -0.074 0.000 0.782 59 G N -1.135 107.565 108.800 -0.166 0.000 2.556 59 G HA2 -0.411 3.536 3.960 -0.022 0.000 0.220 59 G HA3 -0.411 3.536 3.960 -0.022 0.000 0.220 59 G C 1.815 176.649 174.900 -0.111 0.000 1.156 59 G CA 1.328 46.328 45.100 -0.165 0.000 0.766 59 G HN 0.415 nan 8.290 nan 0.000 0.583 60 c N 0.568 119.077 118.600 -0.152 0.000 2.303 60 c HA -0.228 4.329 4.570 -0.022 0.000 0.273 60 c C 2.861 176.949 174.090 -0.002 0.000 1.154 60 c CA 2.347 58.617 56.329 -0.098 0.000 1.784 60 c CB -0.825 41.616 42.510 -0.115 0.000 1.993 60 c HN 0.576 nan 8.230 nan 0.000 0.430 61 K N 0.172 120.577 120.400 0.008 0.000 2.044 61 K HA -0.211 4.096 4.320 -0.022 0.000 0.210 61 K C 1.715 178.429 176.600 0.190 0.000 1.049 61 K CA 2.481 58.820 56.287 0.087 0.000 0.927 61 K CB -0.702 31.824 32.500 0.043 0.000 0.713 61 K HN 0.556 nan 8.250 nan 0.000 0.443 62 N N 0.681 119.452 118.700 0.118 0.000 2.069 62 N HA -0.135 4.591 4.740 -0.022 0.000 0.191 62 N C 1.874 177.490 175.510 0.176 0.000 1.031 62 N CA 1.583 54.710 53.050 0.129 0.000 0.852 62 N CB -0.440 38.093 38.487 0.077 0.000 1.018 62 N HN 0.062 nan 8.380 nan 0.000 0.423 63 V N -0.082 119.921 119.914 0.148 0.000 2.427 63 V HA -0.205 3.902 4.120 -0.022 0.000 0.248 63 V C 2.385 178.615 176.094 0.226 0.000 1.051 63 V CA 1.111 63.513 62.300 0.171 0.000 1.048 63 V CB -0.766 31.135 31.823 0.131 0.000 0.666 63 V HN 0.362 nan 8.190 nan 0.000 0.456 64 c N -0.989 117.746 118.600 0.226 0.000 2.446 64 c HA -0.075 4.482 4.570 -0.022 0.000 0.279 64 c C 2.579 176.863 174.090 0.323 0.000 1.366 64 c CA 0.671 57.164 56.329 0.274 0.000 1.763 64 c CB -0.995 41.641 42.510 0.210 0.000 1.929 64 c HN 0.698 nan 8.230 nan 0.000 0.509 65 Y N 1.811 122.181 120.300 0.116 0.000 2.153 65 Y HA -0.120 4.418 4.550 -0.021 0.000 0.289 65 Y C 2.358 178.244 175.900 -0.024 0.000 1.127 65 Y CA 2.151 60.033 58.100 -0.363 0.000 1.131 65 Y CB -0.476 37.707 38.460 -0.461 0.000 0.995 65 Y HN 0.231 nan 8.280 nan 0.000 0.505 66 D N -0.485 120.050 120.400 0.224 0.000 2.095 66 D HA -0.303 4.324 4.640 -0.022 0.000 0.192 66 D C 1.958 178.363 176.300 0.176 0.000 0.990 66 D CA 2.028 56.145 54.000 0.194 0.000 0.836 66 D CB -0.719 40.205 40.800 0.207 0.000 0.979 66 D HN 0.481 nan 8.370 nan 0.000 0.447 67 H N -1.315 117.840 119.070 0.142 0.000 2.520 67 H HA -0.173 4.370 4.556 -0.023 0.000 0.295 67 H C 1.086 176.492 175.328 0.130 0.000 1.096 67 H CA 1.583 57.717 56.048 0.143 0.000 1.249 67 H CB -0.292 29.611 29.762 0.234 0.000 1.365 67 H HN 0.344 nan 8.280 nan 0.000 0.556 68 Y N -2.723 117.568 120.300 -0.015 0.000 2.430 68 Y HA 0.178 4.716 4.550 -0.020 0.000 0.254 68 Y C -0.092 175.935 175.900 0.212 0.000 1.088 68 Y CA -0.390 57.724 58.100 0.023 0.000 1.267 68 Y CB 0.905 39.445 38.460 0.134 0.000 1.204 68 Y HN -0.016 nan 8.280 nan 0.000 0.515 69 F N 0.437 120.176 119.950 -0.350 0.000 2.622 69 F HA 0.381 4.896 4.527 -0.019 0.000 0.338 69 F C -2.202 173.465 175.800 -0.223 0.000 1.334 69 F CA -3.386 54.387 58.000 -0.379 0.000 1.179 69 F CB 0.699 39.028 39.000 -1.119 0.000 1.471 69 F HN -0.103 nan 8.300 nan 0.000 0.576 70 P HA 0.001 nan 4.420 nan 0.000 0.213 70 P C 0.082 177.364 177.300 -0.029 0.000 1.170 70 P CA 1.421 64.484 63.100 -0.060 0.000 0.889 70 P CB 0.650 32.237 31.700 -0.187 0.000 0.782 71 I N -0.369 120.166 120.570 -0.058 0.000 2.405 71 I HA 0.185 4.342 4.170 -0.022 0.000 0.280 71 I C 0.419 176.486 176.117 -0.083 0.000 1.027 71 I CA -0.845 60.397 61.300 -0.096 0.000 1.161 71 I CB 0.981 38.843 38.000 -0.230 0.000 1.300 71 I HN -0.113 nan 8.210 nan 0.000 0.463 72 S N 3.800 119.476 115.700 -0.041 0.000 2.559 72 S HA 0.019 4.476 4.470 -0.022 0.000 0.282 72 S C 1.232 175.608 174.600 -0.372 0.000 1.336 72 S CA 0.038 58.182 58.200 -0.094 0.000 1.037 72 S CB 0.349 63.604 63.200 0.092 0.000 0.853 72 S HN 0.640 nan 8.310 nan 0.000 0.523 73 H N 0.813 119.346 119.070 -0.895 0.000 2.321 73 H HA -0.127 4.416 4.556 -0.021 0.000 0.295 73 H C 1.606 176.472 175.328 -0.769 0.000 1.102 73 H CA 1.679 57.121 56.048 -1.010 0.000 1.266 73 H CB -0.157 29.029 29.762 -0.961 0.000 1.363 73 H HN 0.465 nan 8.280 nan 0.000 0.492 74 I N 0.848 120.953 120.570 -0.774 0.000 2.916 74 I HA -0.129 4.028 4.170 -0.022 0.000 0.267 74 I C 1.991 178.011 176.117 -0.163 0.000 1.263 74 I CA 1.045 62.123 61.300 -0.369 0.000 1.471 74 I CB -0.340 37.319 38.000 -0.567 0.000 1.089 74 I HN 0.025 nan 8.210 nan 0.000 0.468 75 R N -1.273 119.091 120.500 -0.228 0.000 2.254 75 R HA 0.173 4.499 4.340 -0.022 0.000 0.195 75 R C 2.023 178.184 176.300 -0.231 0.000 0.957 75 R CA 0.278 56.277 56.100 -0.167 0.000 1.024 75 R CB 0.137 30.350 30.300 -0.145 0.000 0.952 75 R HN 0.268 nan 8.270 nan 0.000 0.484 76 L N -1.087 119.911 121.223 -0.375 0.000 2.022 76 L HA -0.097 4.230 4.340 -0.022 0.000 0.204 76 L C 1.620 178.440 176.870 -0.083 0.000 1.076 76 L CA 1.489 56.023 54.840 -0.510 0.000 0.749 76 L CB -0.479 40.864 42.059 -1.193 0.000 0.903 76 L HN 0.340 nan 8.230 nan 0.000 0.439 77 W N 0.021 121.450 121.300 0.215 0.000 2.274 77 W HA -0.371 4.276 4.660 -0.023 0.000 0.314 77 W C 2.600 179.129 176.519 0.017 0.000 1.254 77 W CA 0.677 58.084 57.345 0.105 0.000 1.265 77 W CB -0.455 28.997 29.460 -0.013 0.000 1.141 77 W HN 0.287 nan 8.180 nan 0.000 0.505 78 A N 0.059 122.991 122.820 0.187 0.000 1.841 78 A HA -0.167 4.140 4.320 -0.022 0.000 0.214 78 A C 1.882 179.518 177.584 0.087 0.000 1.195 78 A CA 1.563 53.649 52.037 0.081 0.000 0.611 78 A CB -1.130 17.876 19.000 0.010 0.000 0.835 78 A HN 0.276 nan 8.150 nan 0.000 0.443 79 L N -0.787 120.458 121.223 0.036 0.000 2.043 79 L HA -0.305 4.021 4.340 -0.022 0.000 0.212 79 L C 2.898 179.995 176.870 0.377 0.000 1.075 79 L CA 2.020 56.910 54.840 0.084 0.000 0.752 79 L CB -0.482 41.445 42.059 -0.220 0.000 0.891 79 L HN 0.606 nan 8.230 nan 0.000 0.432 80 Q N -0.094 119.983 119.800 0.463 0.000 1.985 80 Q HA -0.249 4.078 4.340 -0.022 0.000 0.207 80 Q C 2.265 178.427 176.000 0.271 0.000 0.996 80 Q CA 1.815 57.970 55.803 0.586 0.000 0.851 80 Q CB -0.149 28.947 28.738 0.597 0.000 0.921 80 Q HN 0.380 nan 8.270 nan 0.000 0.418 81 L N 0.457 121.780 121.223 0.167 0.000 2.261 81 L HA -0.195 4.131 4.340 -0.022 0.000 0.216 81 L C 2.248 179.162 176.870 0.074 0.000 1.114 81 L CA 1.208 56.048 54.840 0.000 0.000 0.777 81 L CB -0.677 41.308 42.059 -0.124 0.000 0.910 81 L HN 0.449 nan 8.230 nan 0.000 0.440 82 I N -1.456 119.203 120.570 0.148 0.000 2.235 82 I HA -0.265 3.891 4.170 -0.022 0.000 0.241 82 I C 2.394 178.610 176.117 0.166 0.000 1.085 82 I CA 1.035 62.424 61.300 0.148 0.000 1.378 82 I CB -0.266 37.823 38.000 0.149 0.000 1.076 82 I HN -0.002 nan 8.210 nan 0.000 0.415 83 F N 0.551 120.447 119.950 -0.090 0.000 2.075 83 F HA -0.193 4.321 4.527 -0.022 0.000 0.297 83 F C 2.467 178.236 175.800 -0.052 0.000 1.113 83 F CA 1.348 59.161 58.000 -0.311 0.000 1.218 83 F CB -1.022 37.458 39.000 -0.867 0.000 0.984 83 F HN -0.209 nan 8.300 nan 0.000 0.472 84 V N -1.234 118.813 119.914 0.222 0.000 2.867 84 V HA -0.241 3.866 4.120 -0.022 0.000 0.260 84 V C 2.401 178.701 176.094 0.345 0.000 1.099 84 V CA 1.827 64.294 62.300 0.279 0.000 1.122 84 V CB -0.701 31.249 31.823 0.212 0.000 0.708 84 V HN 0.378 nan 8.190 nan 0.000 0.490 85 S N -0.845 115.061 115.700 0.344 0.000 2.414 85 S HA -0.148 4.309 4.470 -0.022 0.000 0.227 85 S C 2.084 176.762 174.600 0.130 0.000 1.022 85 S CA 1.710 60.140 58.200 0.382 0.000 0.958 85 S CB -0.159 63.293 63.200 0.421 0.000 0.797 85 S HN 0.673 nan 8.310 nan 0.000 0.493 86 T N 2.866 117.458 114.554 0.063 0.000 2.652 86 T HA -0.034 4.303 4.350 -0.022 0.000 0.267 86 T C -0.726 173.973 174.700 -0.003 0.000 1.039 86 T CA 1.634 63.721 62.100 -0.023 0.000 1.153 86 T CB -1.356 67.419 68.868 -0.154 0.000 0.863 86 T HN 0.414 nan 8.240 nan 0.000 0.428 87 P HA -0.032 nan 4.420 nan 0.000 0.215 87 P C 1.519 178.793 177.300 -0.042 0.000 1.153 87 P CA 1.332 64.443 63.100 0.019 0.000 0.853 87 P CB -0.246 31.475 31.700 0.035 0.000 0.788 88 A N -0.620 122.156 122.820 -0.073 0.000 1.917 88 A HA -0.179 4.128 4.320 -0.022 0.000 0.219 88 A C 2.173 179.702 177.584 -0.092 0.000 1.182 88 A CA 1.646 53.597 52.037 -0.144 0.000 0.633 88 A CB -1.577 17.266 19.000 -0.261 0.000 0.819 88 A HN 0.153 nan 8.150 nan 0.000 0.448 89 L N -0.744 120.449 121.223 -0.051 0.000 2.477 89 L HA 0.089 4.416 4.340 -0.022 0.000 0.220 89 L C 2.305 179.182 176.870 0.011 0.000 1.106 89 L CA 0.039 54.871 54.840 -0.015 0.000 0.851 89 L CB -0.097 41.962 42.059 -0.001 0.000 0.994 89 L HN 0.414 nan 8.230 nan 0.000 0.462 90 L N -0.337 120.891 121.223 0.008 0.000 2.072 90 L HA -0.107 4.220 4.340 -0.022 0.000 0.205 90 L C 2.367 179.285 176.870 0.081 0.000 1.079 90 L CA 1.418 56.274 54.840 0.026 0.000 0.752 90 L CB -0.133 41.931 42.059 0.007 0.000 0.906 90 L HN 0.031 nan 8.230 nan 0.000 0.436 91 V N 0.816 120.775 119.914 0.074 0.000 2.244 91 V HA -0.237 3.870 4.120 -0.022 0.000 0.244 91 V C 2.967 179.151 176.094 0.149 0.000 1.042 91 V CA 1.680 64.063 62.300 0.139 0.000 1.006 91 V CB -1.102 30.762 31.823 0.069 0.000 0.641 91 V HN 0.562 nan 8.190 nan 0.000 0.446 92 A N -0.873 121.997 122.820 0.084 0.000 2.042 92 A HA -0.331 3.976 4.320 -0.022 0.000 0.222 92 A C 2.118 179.769 177.584 0.111 0.000 1.167 92 A CA 2.700 54.788 52.037 0.085 0.000 0.649 92 A CB -0.582 18.445 19.000 0.044 0.000 0.809 92 A HN 0.509 nan 8.150 nan 0.000 0.457 93 M N -1.656 118.013 119.600 0.114 0.000 2.236 93 M HA -0.014 4.453 4.480 -0.022 0.000 0.266 93 M C 1.888 178.311 176.300 0.206 0.000 1.070 93 M CA 1.895 57.270 55.300 0.125 0.000 1.137 93 M CB -0.604 32.039 32.600 0.072 0.000 1.378 93 M HN 0.652 nan 8.290 nan 0.000 0.426 94 H N -1.302 117.833 119.070 0.108 0.000 2.457 94 H HA -0.097 4.445 4.556 -0.022 0.000 0.294 94 H C 1.878 177.333 175.328 0.211 0.000 1.064 94 H CA 1.411 57.551 56.048 0.153 0.000 1.330 94 H CB 0.338 30.178 29.762 0.129 0.000 1.395 94 H HN 0.295 nan 8.280 nan 0.000 0.541 95 V N 0.709 120.701 119.914 0.130 0.000 2.256 95 V HA -0.073 4.033 4.120 -0.022 0.000 0.240 95 V C 2.631 178.807 176.094 0.136 0.000 1.036 95 V CA 1.543 63.899 62.300 0.093 0.000 1.008 95 V CB -0.768 31.143 31.823 0.146 0.000 0.648 95 V HN 0.556 nan 8.190 nan 0.000 0.453 96 A N -1.716 121.197 122.820 0.155 0.000 2.131 96 A HA -0.235 4.071 4.320 -0.022 0.000 0.220 96 A C 1.989 179.684 177.584 0.186 0.000 1.158 96 A CA 2.181 54.308 52.037 0.151 0.000 0.665 96 A CB -0.698 18.375 19.000 0.122 0.000 0.795 96 A HN 0.817 nan 8.150 nan 0.000 0.460 97 Y N -0.385 119.967 120.300 0.086 0.000 2.190 97 Y HA 0.044 4.580 4.550 -0.022 0.000 0.290 97 Y C 2.491 178.468 175.900 0.128 0.000 1.115 97 Y CA 1.376 59.535 58.100 0.098 0.000 1.107 97 Y CB -0.244 38.278 38.460 0.103 0.000 1.033 97 Y HN 0.149 nan 8.280 nan 0.000 0.502 98 R N 0.126 120.735 120.500 0.182 0.000 2.127 98 R HA -0.172 4.154 4.340 -0.022 0.000 0.238 98 R C 2.459 178.772 176.300 0.022 0.000 1.134 98 R CA 1.548 57.688 56.100 0.066 0.000 0.975 98 R CB -0.279 30.057 30.300 0.060 0.000 0.865 98 R HN 0.337 nan 8.270 nan 0.000 0.447 99 R N -0.183 120.349 120.500 0.053 0.000 2.073 99 R HA -0.132 4.194 4.340 -0.022 0.000 0.229 99 R C 2.383 178.710 176.300 0.045 0.000 1.120 99 R CA 1.244 57.376 56.100 0.053 0.000 0.967 99 R CB -0.298 30.048 30.300 0.077 0.000 0.862 99 R HN 0.339 nan 8.270 nan 0.000 0.436 100 H N 0.362 119.410 119.070 -0.037 0.000 2.421 100 H HA -0.128 4.414 4.556 -0.022 0.000 0.298 100 H C 1.588 176.845 175.328 -0.118 0.000 1.087 100 H CA 1.903 57.914 56.048 -0.061 0.000 1.330 100 H CB 0.326 30.059 29.762 -0.049 0.000 1.388 100 H HN 0.247 nan 8.280 nan 0.000 0.526 101 E N 0.972 121.113 120.200 -0.098 0.000 2.001 101 E HA -0.103 4.233 4.350 -0.022 0.000 0.193 101 E C 2.408 178.905 176.600 -0.172 0.000 0.994 101 E CA 1.405 57.688 56.400 -0.194 0.000 0.815 101 E CB 0.013 29.537 29.700 -0.294 0.000 0.770 101 E HN 0.374 nan 8.360 nan 0.000 0.453 102 K N 0.533 120.900 120.400 -0.056 0.000 2.113 102 K HA -0.232 4.074 4.320 -0.022 0.000 0.208 102 K C 2.259 178.910 176.600 0.085 0.000 1.047 102 K CA 1.617 57.957 56.287 0.089 0.000 0.928 102 K CB -0.195 32.410 32.500 0.175 0.000 0.716 102 K HN 0.054 nan 8.250 nan 0.000 0.446 103 K N 1.205 121.594 120.400 -0.018 0.000 1.973 103 K HA -0.137 4.170 4.320 -0.022 0.000 0.210 103 K C 2.076 178.616 176.600 -0.100 0.000 1.045 103 K CA 1.254 57.520 56.287 -0.035 0.000 0.937 103 K CB -0.015 32.445 32.500 -0.067 0.000 0.721 103 K HN -0.044 nan 8.250 nan 0.000 0.438 104 R N 0.536 120.904 120.500 -0.221 0.000 2.323 104 R HA -0.002 4.325 4.340 -0.022 0.000 0.198 104 R C 1.181 177.345 176.300 -0.227 0.000 0.988 104 R CA 0.603 56.564 56.100 -0.232 0.000 1.041 104 R CB 0.254 30.348 30.300 -0.344 0.000 0.926 104 R HN 0.181 nan 8.270 nan 0.000 0.476 105 K N -1.297 118.925 120.400 -0.297 0.000 2.365 105 K HA 0.083 4.390 4.320 -0.022 0.000 0.195 105 K C 0.274 176.542 176.600 -0.554 0.000 1.079 105 K CA 0.409 56.411 56.287 -0.475 0.000 0.979 105 K CB 0.540 32.628 32.500 -0.685 0.000 0.929 105 K HN 0.055 nan 8.250 nan 0.000 0.523 106 F N 0.060 119.978 119.950 -0.053 0.000 2.654 106 F HA 0.277 4.790 4.527 -0.022 0.000 0.303 106 F C 1.426 177.201 175.800 -0.041 0.000 1.099 106 F CA -0.388 57.587 58.000 -0.041 0.000 1.270 106 F CB 0.102 39.080 39.000 -0.037 0.000 1.024 106 F HN -0.104 nan 8.300 nan 0.000 0.548 107 I N -0.418 120.185 120.570 0.055 0.000 2.867 107 I HA -0.085 4.072 4.170 -0.022 0.000 0.265 107 I C 1.837 177.959 176.117 0.008 0.000 1.162 107 I CA 1.185 62.499 61.300 0.023 0.000 1.471 107 I CB 0.125 38.117 38.000 -0.013 0.000 1.123 107 I HN 0.005 nan 8.210 nan 0.000 0.440 108 K N 0.071 120.463 120.400 -0.012 0.000 2.306 108 K HA 0.384 4.691 4.320 -0.022 0.000 0.200 108 K C 0.556 177.155 176.600 -0.001 0.000 1.083 108 K CA 0.580 56.859 56.287 -0.013 0.000 0.959 108 K CB 0.859 33.340 32.500 -0.031 0.000 0.994 108 K HN 0.407 nan 8.250 nan 0.000 0.492 126 V N 0.502 120.357 119.914 -0.098 0.000 2.951 126 V HA -0.029 4.078 4.120 -0.022 0.000 0.255 126 V C 1.775 177.829 176.094 -0.067 0.000 1.088 126 V CA 1.300 63.547 62.300 -0.087 0.000 1.109 126 V CB -0.224 31.553 31.823 -0.077 0.000 0.724 126 V HN 0.102 nan 8.190 nan 0.000 0.471 127 R N -0.640 119.827 120.500 -0.055 0.000 2.308 127 R HA 0.369 4.696 4.340 -0.022 0.000 0.202 127 R C 1.741 178.040 176.300 -0.002 0.000 0.898 127 R CA 0.330 56.422 56.100 -0.013 0.000 1.046 127 R CB -0.197 30.103 30.300 -0.000 0.000 1.026 127 R HN 0.462 nan 8.270 nan 0.000 0.512 128 I N -0.141 120.392 120.570 -0.062 0.000 2.406 128 I HA -0.098 4.058 4.170 -0.022 0.000 0.249 128 I C 1.776 177.786 176.117 -0.179 0.000 1.122 128 I CA 1.186 62.427 61.300 -0.098 0.000 1.431 128 I CB 0.218 38.126 38.000 -0.154 0.000 1.087 128 I HN 0.245 nan 8.210 nan 0.000 0.424 129 E N -0.030 120.026 120.200 -0.240 0.000 2.318 129 E HA -0.042 4.294 4.350 -0.022 0.000 0.193 129 E C 1.897 178.535 176.600 0.064 0.000 0.998 129 E CA 0.649 56.889 56.400 -0.267 0.000 0.859 129 E CB 0.182 29.677 29.700 -0.341 0.000 0.812 129 E HN 0.559 nan 8.360 nan 0.000 0.492 130 G N 0.448 109.277 108.800 0.049 0.000 2.605 130 G HA2 -0.194 3.752 3.960 -0.022 0.000 0.215 130 G HA3 -0.194 3.752 3.960 -0.022 0.000 0.215 130 G C 1.612 176.653 174.900 0.235 0.000 1.279 130 G CA 0.695 45.852 45.100 0.095 0.000 0.831 130 G HN 0.188 nan 8.290 nan 0.000 0.560 131 S N 0.042 115.869 115.700 0.211 0.000 2.359 131 S HA -0.051 4.406 4.470 -0.022 0.000 0.224 131 S C 2.196 177.035 174.600 0.399 0.000 1.035 131 S CA 0.857 59.237 58.200 0.299 0.000 1.018 131 S CB -0.257 63.078 63.200 0.225 0.000 0.876 131 S HN 0.137 nan 8.310 nan 0.000 0.448 132 L N -0.290 121.148 121.223 0.358 0.000 2.168 132 L HA 0.167 4.494 4.340 -0.022 0.000 0.203 132 L C 1.860 179.088 176.870 0.597 0.000 1.078 132 L CA 1.222 56.320 54.840 0.430 0.000 0.780 132 L CB -1.069 41.234 42.059 0.407 0.000 0.939 132 L HN 0.552 nan 8.230 nan 0.000 0.451 133 W N -1.563 119.837 121.300 0.166 0.000 2.611 133 W HA -0.244 4.402 4.660 -0.022 0.000 0.251 133 W C 2.330 179.051 176.519 0.336 0.000 1.265 133 W CA -0.023 57.425 57.345 0.170 0.000 1.295 133 W CB -0.049 29.473 29.460 0.103 0.000 1.129 133 W HN 0.376 nan 8.180 nan 0.000 0.630 134 W N 1.262 122.745 121.300 0.305 0.000 2.525 134 W HA -0.185 4.462 4.660 -0.022 0.000 0.288 134 W C 2.457 179.066 176.519 0.150 0.000 1.200 134 W CA 1.959 59.420 57.345 0.192 0.000 1.349 134 W CB -0.245 29.308 29.460 0.155 0.000 1.102 134 W HN -0.226 nan 8.180 nan 0.000 0.558 135 T N -2.301 112.371 114.554 0.196 0.000 2.867 135 T HA -0.314 4.022 4.350 -0.022 0.000 0.268 135 T C 1.589 176.281 174.700 -0.013 0.000 1.057 135 T CA 1.365 63.486 62.100 0.035 0.000 1.136 135 T CB -1.274 67.724 68.868 0.217 0.000 0.874 135 T HN 0.297 nan 8.240 nan 0.000 0.466 136 Y N 1.637 121.901 120.300 -0.061 0.000 2.224 136 Y HA -0.119 4.418 4.550 -0.022 0.000 0.289 136 Y C 2.807 178.582 175.900 -0.209 0.000 1.146 136 Y CA 1.704 59.705 58.100 -0.165 0.000 1.182 136 Y CB -0.566 37.712 38.460 -0.303 0.000 0.983 136 Y HN 0.218 nan 8.280 nan 0.000 0.524 137 T N -1.374 113.165 114.554 -0.026 0.000 2.777 137 T HA -0.153 4.184 4.350 -0.022 0.000 0.266 137 T C 2.128 176.619 174.700 -0.348 0.000 1.040 137 T CA 1.661 63.660 62.100 -0.168 0.000 1.141 137 T CB -0.384 68.353 68.868 -0.218 0.000 0.868 137 T HN 0.351 nan 8.240 nan 0.000 0.444 138 S N 0.366 115.770 115.700 -0.494 0.000 2.428 138 S HA -0.034 4.422 4.470 -0.022 0.000 0.230 138 S C 2.236 176.593 174.600 -0.405 0.000 1.014 138 S CA 1.101 58.986 58.200 -0.526 0.000 0.957 138 S CB -0.365 62.441 63.200 -0.656 0.000 0.784 138 S HN 0.595 nan 8.310 nan 0.000 0.499 139 S N 1.877 117.400 115.700 -0.295 0.000 2.343 139 S HA -0.066 4.390 4.470 -0.022 0.000 0.219 139 S C 1.804 176.274 174.600 -0.217 0.000 1.033 139 S CA 1.207 59.292 58.200 -0.192 0.000 1.014 139 S CB -0.566 62.471 63.200 -0.271 0.000 0.915 139 S HN 0.515 nan 8.310 nan 0.000 0.435 140 I N 0.583 120.951 120.570 -0.336 0.000 2.236 140 I HA -0.182 3.975 4.170 -0.022 0.000 0.249 140 I C 2.233 178.261 176.117 -0.148 0.000 1.102 140 I CA 1.767 62.908 61.300 -0.264 0.000 1.365 140 I CB -0.456 37.386 38.000 -0.263 0.000 1.051 140 I HN 0.400 nan 8.210 nan 0.000 0.420 141 F N 1.168 120.941 119.950 -0.295 0.000 2.102 141 F HA -0.258 4.256 4.527 -0.022 0.000 0.298 141 F C 2.147 177.811 175.800 -0.227 0.000 1.105 141 F CA 1.569 59.398 58.000 -0.285 0.000 1.239 141 F CB -0.395 38.370 39.000 -0.393 0.000 0.991 141 F HN -0.109 nan 8.300 nan 0.000 0.474 142 F N 1.458 121.191 119.950 -0.362 0.000 2.095 142 F HA -0.161 4.353 4.527 -0.022 0.000 0.298 142 F C 2.487 177.912 175.800 -0.625 0.000 1.104 142 F CA 1.641 59.274 58.000 -0.611 0.000 1.232 142 F CB -1.260 37.473 39.000 -0.445 0.000 0.987 142 F HN -0.042 nan 8.300 nan 0.000 0.475 143 R N -0.060 120.350 120.500 -0.150 0.000 2.094 143 R HA -0.173 4.154 4.340 -0.022 0.000 0.239 143 R C 1.914 178.136 176.300 -0.129 0.000 1.137 143 R CA 2.101 58.146 56.100 -0.091 0.000 0.943 143 R CB -1.259 28.995 30.300 -0.078 0.000 0.850 143 R HN 0.210 nan 8.270 nan 0.000 0.433 144 V N 0.660 120.456 119.914 -0.197 0.000 2.970 144 V HA -0.098 4.008 4.120 -0.022 0.000 0.260 144 V C 2.134 178.069 176.094 -0.266 0.000 1.100 144 V CA 1.110 63.298 62.300 -0.187 0.000 1.122 144 V CB -0.586 31.137 31.823 -0.166 0.000 0.721 144 V HN 0.285 nan 8.190 nan 0.000 0.483 145 I N -0.748 119.556 120.570 -0.443 0.000 2.353 145 I HA -0.148 4.009 4.170 -0.022 0.000 0.248 145 I C 2.212 178.190 176.117 -0.231 0.000 1.119 145 I CA 1.647 62.670 61.300 -0.461 0.000 1.417 145 I CB 0.040 37.633 38.000 -0.678 0.000 1.078 145 I HN 0.216 nan 8.210 nan 0.000 0.421 146 F N 0.268 120.080 119.950 -0.230 0.000 2.123 146 F HA -0.132 4.381 4.527 -0.022 0.000 0.289 146 F C 2.525 178.113 175.800 -0.354 0.000 1.099 146 F CA 0.180 57.965 58.000 -0.358 0.000 1.234 146 F CB -0.344 38.471 39.000 -0.309 0.000 1.034 146 F HN -0.101 nan 8.300 nan 0.000 0.479 147 E N 0.545 120.751 120.200 0.010 0.000 2.253 147 E HA -0.259 4.078 4.350 -0.022 0.000 0.202 147 E C 1.883 178.510 176.600 0.046 0.000 1.014 147 E CA 1.283 57.698 56.400 0.026 0.000 0.823 147 E CB -0.204 29.513 29.700 0.028 0.000 0.736 147 E HN 0.403 nan 8.360 nan 0.000 0.478 148 A N -0.292 122.534 122.820 0.010 0.000 2.229 148 A HA 0.373 4.680 4.320 -0.022 0.000 0.211 148 A C 2.162 179.803 177.584 0.095 0.000 1.193 148 A CA 0.750 52.810 52.037 0.038 0.000 0.879 148 A CB 0.194 19.178 19.000 -0.027 0.000 0.911 148 A HN 0.201 nan 8.150 nan 0.000 0.492 149 A N -0.411 122.450 122.820 0.069 0.000 1.930 149 A HA 0.098 4.404 4.320 -0.022 0.000 0.217 149 A C 1.806 179.640 177.584 0.417 0.000 1.175 149 A CA 1.412 53.544 52.037 0.159 0.000 0.627 149 A CB -0.545 18.521 19.000 0.109 0.000 0.815 149 A HN 0.396 nan 8.150 nan 0.000 0.443 150 F N -1.287 118.727 119.950 0.107 0.000 2.188 150 F HA 0.046 4.560 4.527 -0.022 0.000 0.289 150 F C 2.228 178.144 175.800 0.193 0.000 1.082 150 F CA 0.908 58.965 58.000 0.094 0.000 1.282 150 F CB -1.325 37.721 39.000 0.076 0.000 1.060 150 F HN 0.278 nan 8.300 nan 0.000 0.493 151 M N -0.076 119.768 119.600 0.407 0.000 2.195 151 M HA -0.335 4.132 4.480 -0.022 0.000 0.254 151 M C 1.991 178.466 176.300 0.290 0.000 1.083 151 M CA 1.817 57.295 55.300 0.297 0.000 1.069 151 M CB -1.089 31.615 32.600 0.173 0.000 1.364 151 M HN 0.239 nan 8.290 nan 0.000 0.403 152 Y N -0.415 119.980 120.300 0.158 0.000 2.092 152 Y HA -0.145 4.392 4.550 -0.022 0.000 0.282 152 Y C 2.111 178.091 175.900 0.134 0.000 1.126 152 Y CA 2.244 60.416 58.100 0.120 0.000 1.111 152 Y CB -0.872 37.636 38.460 0.080 0.000 0.987 152 Y HN 0.041 nan 8.280 nan 0.000 0.489 153 V N 0.118 120.086 119.914 0.090 0.000 2.231 153 V HA -0.370 3.736 4.120 -0.022 0.000 0.248 153 V C 2.252 178.260 176.094 -0.145 0.000 1.054 153 V CA 2.321 64.543 62.300 -0.129 0.000 1.015 153 V CB -1.058 30.672 31.823 -0.154 0.000 0.638 153 V HN 0.478 nan 8.190 nan 0.000 0.444 154 F N -1.837 118.026 119.950 -0.145 0.000 2.380 154 F HA -0.271 4.243 4.527 -0.023 0.000 0.299 154 F C 1.955 177.732 175.800 -0.040 0.000 1.064 154 F CA 1.773 59.653 58.000 -0.200 0.000 1.432 154 F CB -0.056 38.770 39.000 -0.289 0.000 1.089 154 F HN 0.214 nan 8.300 nan 0.000 0.562 155 Y N -2.662 117.654 120.300 0.026 0.000 2.526 155 Y HA 0.091 4.628 4.550 -0.022 0.000 0.265 155 Y C 1.719 177.553 175.900 -0.109 0.000 1.092 155 Y CA 0.315 58.422 58.100 0.012 0.000 1.277 155 Y CB 0.163 38.638 38.460 0.025 0.000 1.228 155 Y HN -0.245 nan 8.280 nan 0.000 0.507 156 V N -0.625 119.198 119.914 -0.152 0.000 2.575 156 V HA -0.183 3.924 4.120 -0.022 0.000 0.242 156 V C 2.078 178.006 176.094 -0.278 0.000 1.045 156 V CA 1.541 63.672 62.300 -0.281 0.000 1.065 156 V CB -0.257 31.218 31.823 -0.579 0.000 0.717 156 V HN 0.348 nan 8.190 nan 0.000 0.467 157 M N -0.130 119.275 119.600 -0.326 0.000 2.159 157 M HA -0.114 4.352 4.480 -0.022 0.000 0.263 157 M C 0.787 176.721 176.300 -0.609 0.000 1.063 157 M CA 1.975 56.984 55.300 -0.484 0.000 1.110 157 M CB -0.198 32.056 32.600 -0.575 0.000 1.374 157 M HN 0.358 nan 8.290 nan 0.000 0.411 158 Y N 1.558 121.675 120.300 -0.304 0.000 2.793 158 Y HA 0.207 4.743 4.550 -0.023 0.000 0.374 158 Y C -0.243 175.528 175.900 -0.214 0.000 1.135 158 Y CA -1.069 56.868 58.100 -0.271 0.000 1.451 158 Y CB -0.404 37.906 38.460 -0.250 0.000 1.541 158 Y HN 0.195 nan 8.280 nan 0.000 0.546 159 D N 1.577 121.886 120.400 -0.150 0.000 2.755 159 D HA -0.188 4.438 4.640 -0.022 0.000 0.227 159 D C 0.954 177.198 176.300 -0.094 0.000 1.211 159 D CA 1.909 55.835 54.000 -0.123 0.000 0.663 159 D CB -0.671 40.060 40.800 -0.115 0.000 0.983 159 D HN 0.895 nan 8.370 nan 0.000 0.407 160 G N 0.285 109.025 108.800 -0.100 0.000 2.545 160 G HA2 -0.220 3.727 3.960 -0.022 0.000 0.216 160 G HA3 -0.220 3.727 3.960 -0.022 0.000 0.216 160 G C 0.350 175.134 174.900 -0.194 0.000 1.314 160 G CA 0.014 45.056 45.100 -0.096 0.000 0.906 160 G HN 0.549 nan 8.290 nan 0.000 0.563 161 F N 0.827 120.596 119.950 -0.303 0.000 2.695 161 F HA 0.679 5.193 4.527 -0.021 0.000 0.303 161 F C 1.053 176.783 175.800 -0.117 0.000 1.091 161 F CA 0.789 58.528 58.000 -0.436 0.000 1.300 161 F CB 0.012 38.729 39.000 -0.471 0.000 1.071 161 F HN 1.159 nan 8.300 nan 0.000 0.578 162 S N 1.260 116.685 115.700 -0.460 0.000 2.998 162 S HA 0.739 5.195 4.470 -0.022 0.000 0.321 162 S C -0.687 173.843 174.600 -0.117 0.000 1.171 162 S CA -0.764 57.282 58.200 -0.257 0.000 0.882 162 S CB 1.630 64.574 63.200 -0.427 0.000 1.301 162 S HN 0.373 nan 8.310 nan 0.000 0.629 163 M N 0.257 119.817 119.600 -0.067 0.000 2.393 163 M HA 0.615 5.082 4.480 -0.022 0.000 0.299 163 M C -1.223 175.072 176.300 -0.008 0.000 1.103 163 M CA -0.666 54.628 55.300 -0.010 0.000 0.910 163 M CB 1.849 34.468 32.600 0.031 0.000 1.659 163 M HN 0.665 nan 8.290 nan 0.000 0.445 164 Q N 1.425 121.234 119.800 0.016 0.000 2.396 164 Q HA 0.380 4.707 4.340 -0.022 0.000 0.221 164 Q C 0.570 176.580 176.000 0.017 0.000 1.025 164 Q CA -0.478 55.325 55.803 -0.000 0.000 0.946 164 Q CB 1.213 29.947 28.738 -0.007 0.000 1.224 164 Q HN 0.703 nan 8.270 nan 0.000 0.539 165 R N -0.296 120.205 120.500 0.001 0.000 2.075 165 R HA -0.005 4.321 4.340 -0.022 0.000 0.232 165 R C 0.547 176.832 176.300 -0.026 0.000 1.126 165 R CA 0.930 57.047 56.100 0.029 0.000 0.963 165 R CB -0.160 30.177 30.300 0.063 0.000 0.858 165 R HN 0.591 nan 8.270 nan 0.000 0.435 166 L N -2.370 118.735 121.223 -0.197 0.000 2.341 166 L HA 0.710 5.036 4.340 -0.022 0.000 0.267 166 L C -0.842 175.827 176.870 -0.334 0.000 1.009 166 L CA -0.854 53.646 54.840 -0.568 0.000 0.819 166 L CB 2.141 43.506 42.059 -1.156 0.000 1.323 166 L HN -0.318 nan 8.230 nan 0.000 0.425 167 V N 1.943 121.640 119.914 -0.362 0.000 2.769 167 V HA 0.546 4.653 4.120 -0.022 0.000 0.312 167 V C -0.598 175.307 176.094 -0.316 0.000 1.061 167 V CA -0.684 61.476 62.300 -0.235 0.000 0.931 167 V CB 2.261 33.976 31.823 -0.180 0.000 1.010 167 V HN 0.854 nan 8.190 nan 0.000 0.433 168 K N 3.916 124.200 120.400 -0.194 0.000 2.266 168 K HA 0.441 4.747 4.320 -0.022 0.000 0.274 168 K C -0.762 175.760 176.600 -0.131 0.000 1.090 168 K CA 0.050 56.247 56.287 -0.151 0.000 0.925 168 K CB 0.714 33.173 32.500 -0.067 0.000 1.225 168 K HN 0.726 nan 8.250 nan 0.000 0.458 169 c N 3.572 122.054 118.600 -0.196 0.000 2.295 169 c HA 0.375 4.932 4.570 -0.022 0.000 0.331 169 c C 0.889 174.982 174.090 0.005 0.000 1.280 169 c CA -0.711 55.516 56.329 -0.171 0.000 1.746 169 c CB -0.205 42.127 42.510 -0.297 0.000 2.328 169 c HN 0.981 nan 8.230 nan 0.000 0.521 170 N N 3.445 122.229 118.700 0.139 0.000 2.251 170 N HA 0.156 4.882 4.740 -0.022 0.000 0.217 170 N C 0.663 176.236 175.510 0.105 0.000 1.124 170 N CA -0.086 53.032 53.050 0.113 0.000 0.843 170 N CB 0.243 38.810 38.487 0.134 0.000 1.024 170 N HN 0.925 nan 8.380 nan 0.000 0.501 171 A N 0.843 123.735 122.820 0.120 0.000 2.609 171 A HA -0.170 4.136 4.320 -0.022 0.000 0.232 171 A C 1.060 178.686 177.584 0.071 0.000 1.041 171 A CA -0.057 52.032 52.037 0.086 0.000 0.753 171 A CB -0.132 18.935 19.000 0.111 0.000 0.966 171 A HN 0.656 nan 8.150 nan 0.000 0.510 172 W N 4.252 125.519 121.300 -0.055 0.000 2.278 172 W HA -0.205 4.445 4.660 -0.018 0.000 0.336 172 W C -1.265 175.244 176.519 -0.017 0.000 1.322 172 W CA 2.950 60.271 57.345 -0.041 0.000 1.217 172 W CB -1.525 27.910 29.460 -0.043 0.000 1.140 172 W HN 0.552 nan 8.180 nan 0.000 0.465 173 P HA 0.116 nan 4.420 nan 0.000 0.255 173 P C -0.122 176.778 177.300 -0.667 0.000 1.301 173 P CA 0.090 62.223 63.100 -1.612 0.000 0.817 173 P CB -0.985 29.633 31.700 -1.804 0.000 1.259 174 c N 1.489 119.865 118.600 -0.373 0.000 2.604 174 c HA 0.328 4.884 4.570 -0.022 0.000 0.396 174 c C -2.056 171.932 174.090 -0.170 0.000 1.282 174 c CA -1.466 54.735 56.329 -0.212 0.000 2.292 174 c CB -0.134 42.303 42.510 -0.122 0.000 2.633 174 c HN 0.191 nan 8.230 nan 0.000 0.620 175 P HA 0.176 nan 4.420 nan 0.000 0.275 175 P C 0.057 177.328 177.300 -0.048 0.000 1.276 175 P CA 0.715 63.770 63.100 -0.076 0.000 0.782 175 P CB 0.113 31.774 31.700 -0.066 0.000 0.851 176 N N 1.020 119.705 118.700 -0.026 0.000 1.175 176 N HA -0.179 4.547 4.740 -0.022 0.000 0.114 176 N C -0.293 175.210 175.510 -0.012 0.000 0.804 176 N CA 0.969 54.014 53.050 -0.008 0.000 0.858 176 N CB -1.948 36.535 38.487 -0.008 0.000 1.032 176 N HN 0.284 nan 8.380 nan 0.000 0.617 177 T N 1.642 116.190 114.554 -0.010 0.000 2.733 177 T HA 0.568 4.904 4.350 -0.022 0.000 0.294 177 T C 0.329 175.008 174.700 -0.034 0.000 0.956 177 T CA -0.569 61.523 62.100 -0.014 0.000 0.987 177 T CB 0.719 69.585 68.868 -0.003 0.000 0.920 177 T HN 0.545 nan 8.240 nan 0.000 0.470 178 V N 0.871 120.754 119.914 -0.052 0.000 2.994 178 V HA 0.747 4.854 4.120 -0.022 0.000 0.318 178 V C -0.574 175.459 176.094 -0.101 0.000 1.085 178 V CA -1.071 61.187 62.300 -0.069 0.000 0.998 178 V CB 1.877 33.654 31.823 -0.078 0.000 1.063 178 V HN 0.540 nan 8.190 nan 0.000 0.447 179 D N 0.807 121.151 120.400 -0.095 0.000 2.294 179 D HA 0.770 5.396 4.640 -0.022 0.000 0.250 179 D C -0.486 175.693 176.300 -0.203 0.000 1.058 179 D CA 0.087 53.991 54.000 -0.160 0.000 0.950 179 D CB 1.433 42.202 40.800 -0.053 0.000 1.158 179 D HN 0.995 nan 8.370 nan 0.000 0.453 180 c N 0.349 118.709 118.600 -0.400 0.000 3.288 180 c HA 0.631 5.187 4.570 -0.022 0.000 0.318 180 c C -1.314 172.399 174.090 -0.629 0.000 1.356 180 c CA -0.859 55.196 56.329 -0.457 0.000 1.359 180 c CB 0.815 42.882 42.510 -0.738 0.000 1.688 180 c HN 0.471 nan 8.230 nan 0.000 0.467 181 F N 0.569 120.212 119.950 -0.513 0.000 2.578 181 F HA 0.667 5.182 4.527 -0.020 0.000 0.311 181 F C 0.210 175.911 175.800 -0.165 0.000 1.094 181 F CA -0.695 57.153 58.000 -0.253 0.000 0.923 181 F CB 1.314 40.203 39.000 -0.184 0.000 1.230 181 F HN 0.346 nan 8.300 nan 0.000 0.450 182 V N 0.456 120.477 119.914 0.179 0.000 3.369 182 V HA 0.616 4.722 4.120 -0.022 0.000 0.309 182 V C -0.003 176.167 176.094 0.127 0.000 1.069 182 V CA -0.943 61.508 62.300 0.252 0.000 1.042 182 V CB 1.619 33.586 31.823 0.240 0.000 1.192 182 V HN 0.784 nan 8.190 nan 0.000 0.447 183 S N 1.551 117.288 115.700 0.061 0.000 2.462 183 S HA 0.420 4.877 4.470 -0.022 0.000 0.294 183 S C 0.416 174.952 174.600 -0.108 0.000 1.144 183 S CA -0.697 57.485 58.200 -0.029 0.000 1.088 183 S CB 0.712 63.880 63.200 -0.054 0.000 1.009 183 S HN 0.897 nan 8.310 nan 0.000 0.484 184 R N 0.254 120.693 120.500 -0.102 0.000 3.301 184 R HA -0.131 4.196 4.340 -0.022 0.000 0.249 184 R C -2.298 173.910 176.300 -0.153 0.000 0.964 184 R CA 0.612 56.627 56.100 -0.141 0.000 0.653 184 R CB -2.890 27.286 30.300 -0.207 0.000 1.043 184 R HN 0.516 nan 8.270 nan 0.000 0.454 185 P HA -0.197 nan 4.420 nan 0.000 0.223 185 P C 1.694 178.959 177.300 -0.058 0.000 1.144 185 P CA 1.979 65.042 63.100 -0.061 0.000 0.783 185 P CB 0.069 31.773 31.700 0.007 0.000 0.771 186 T N -2.715 111.805 114.554 -0.057 0.000 2.735 186 T HA -0.137 4.200 4.350 -0.022 0.000 0.256 186 T C 1.853 176.518 174.700 -0.059 0.000 1.042 186 T CA 1.015 63.094 62.100 -0.035 0.000 1.147 186 T CB -1.059 67.798 68.868 -0.018 0.000 0.865 186 T HN 0.098 nan 8.240 nan 0.000 0.421 187 E N 1.111 121.230 120.200 -0.135 0.000 2.171 187 E HA -0.205 4.131 4.350 -0.022 0.000 0.197 187 E C 2.258 178.693 176.600 -0.276 0.000 0.997 187 E CA 1.164 57.421 56.400 -0.238 0.000 0.810 187 E CB -0.097 29.403 29.700 -0.332 0.000 0.738 187 E HN 0.562 nan 8.360 nan 0.000 0.467 188 K N -0.641 119.604 120.400 -0.258 0.000 2.097 188 K HA -0.074 4.233 4.320 -0.022 0.000 0.205 188 K C 2.194 178.885 176.600 0.153 0.000 1.050 188 K CA 1.551 57.711 56.287 -0.212 0.000 0.938 188 K CB 0.003 32.228 32.500 -0.458 0.000 0.718 188 K HN 0.093 nan 8.250 nan 0.000 0.442 189 T N 0.904 115.521 114.554 0.106 0.000 2.735 189 T HA -0.088 4.249 4.350 -0.022 0.000 0.256 189 T C 1.938 176.787 174.700 0.248 0.000 1.042 189 T CA 0.969 63.185 62.100 0.193 0.000 1.147 189 T CB -0.196 68.732 68.868 0.100 0.000 0.865 189 T HN -0.104 nan 8.240 nan 0.000 0.421 190 V N 1.167 121.189 119.914 0.181 0.000 2.265 190 V HA -0.301 3.806 4.120 -0.022 0.000 0.259 190 V C 2.029 178.279 176.094 0.259 0.000 1.084 190 V CA 2.070 64.485 62.300 0.193 0.000 1.076 190 V CB -0.760 31.131 31.823 0.114 0.000 0.680 190 V HN 0.554 nan 8.190 nan 0.000 0.452 191 F N -0.522 119.411 119.950 -0.029 0.000 2.661 191 F HA -0.094 4.420 4.527 -0.021 0.000 0.298 191 F C 2.311 178.168 175.800 0.095 0.000 1.137 191 F CA 0.892 58.871 58.000 -0.033 0.000 1.454 191 F CB -0.186 38.838 39.000 0.041 0.000 1.103 191 F HN 0.198 nan 8.300 nan 0.000 0.577 192 T N -0.875 113.952 114.554 0.456 0.000 2.978 192 T HA -0.071 4.265 4.350 -0.022 0.000 0.262 192 T C 2.126 177.048 174.700 0.371 0.000 1.063 192 T CA 0.484 62.907 62.100 0.538 0.000 1.140 192 T CB -0.283 68.941 68.868 0.593 0.000 0.886 192 T HN -0.010 nan 8.240 nan 0.000 0.470 193 V N 1.351 121.476 119.914 0.352 0.000 2.214 193 V HA -0.161 3.946 4.120 -0.022 0.000 0.244 193 V C 2.176 178.439 176.094 0.282 0.000 1.045 193 V CA 1.811 64.317 62.300 0.343 0.000 0.993 193 V CB -0.726 31.336 31.823 0.399 0.000 0.633 193 V HN 0.313 nan 8.190 nan 0.000 0.449 194 F N -0.589 119.340 119.950 -0.035 0.000 2.045 194 F HA -0.289 4.225 4.527 -0.021 0.000 0.297 194 F C 2.516 178.180 175.800 -0.227 0.000 1.114 194 F CA 1.848 59.774 58.000 -0.124 0.000 1.207 194 F CB -0.990 37.886 39.000 -0.208 0.000 0.964 194 F HN 0.106 nan 8.300 nan 0.000 0.486 195 M N -1.491 117.964 119.600 -0.241 0.000 2.374 195 M HA -0.135 4.331 4.480 -0.022 0.000 0.264 195 M C 2.156 178.125 176.300 -0.552 0.000 1.067 195 M CA 1.182 56.032 55.300 -0.750 0.000 1.103 195 M CB -0.915 30.540 32.600 -1.907 0.000 1.402 195 M HN 0.192 nan 8.290 nan 0.000 0.444 196 I N 0.234 120.729 120.570 -0.124 0.000 2.867 196 I HA 0.023 4.180 4.170 -0.022 0.000 0.265 196 I C 2.352 178.498 176.117 0.048 0.000 1.162 196 I CA 0.598 61.974 61.300 0.128 0.000 1.471 196 I CB -0.325 37.872 38.000 0.328 0.000 1.123 196 I HN 0.106 nan 8.210 nan 0.000 0.440 197 A N -0.286 122.535 122.820 0.002 0.000 1.841 197 A HA -0.128 4.179 4.320 -0.022 0.000 0.214 197 A C 2.291 179.820 177.584 -0.093 0.000 1.195 197 A CA 1.898 53.903 52.037 -0.053 0.000 0.611 197 A CB -1.192 17.744 19.000 -0.107 0.000 0.835 197 A HN 0.185 nan 8.150 nan 0.000 0.443 198 V N 0.067 119.907 119.914 -0.124 0.000 2.688 198 V HA -0.179 3.928 4.120 -0.022 0.000 0.256 198 V C 2.658 178.704 176.094 -0.080 0.000 1.084 198 V CA 2.133 64.352 62.300 -0.134 0.000 1.103 198 V CB -0.460 31.297 31.823 -0.111 0.000 0.688 198 V HN 0.623 nan 8.190 nan 0.000 0.480 199 S N -0.275 115.395 115.700 -0.050 0.000 2.461 199 S HA -0.005 4.452 4.470 -0.022 0.000 0.228 199 S C 1.936 176.543 174.600 0.012 0.000 1.005 199 S CA 1.143 59.351 58.200 0.015 0.000 0.942 199 S CB -0.046 63.215 63.200 0.102 0.000 0.776 199 S HN 0.660 nan 8.310 nan 0.000 0.514 200 G N 1.259 110.050 108.800 -0.015 0.000 2.417 200 G HA2 0.027 3.973 3.960 -0.022 0.000 0.212 200 G HA3 0.027 3.973 3.960 -0.022 0.000 0.212 200 G C 1.326 176.207 174.900 -0.031 0.000 1.187 200 G CA 0.386 45.470 45.100 -0.027 0.000 0.804 200 G HN 0.492 nan 8.290 nan 0.000 0.534 201 I N 0.699 121.240 120.570 -0.049 0.000 2.087 201 I HA -0.280 3.876 4.170 -0.022 0.000 0.240 201 I C 2.577 178.682 176.117 -0.021 0.000 1.054 201 I CA 0.945 62.218 61.300 -0.046 0.000 1.311 201 I CB -0.288 37.651 38.000 -0.102 0.000 1.024 201 I HN 0.154 nan 8.210 nan 0.000 0.402 202 C N 0.466 119.750 119.300 -0.027 0.000 2.443 202 C HA -0.063 4.383 4.460 -0.022 0.000 0.290 202 C C 2.589 177.585 174.990 0.010 0.000 1.476 202 C CA 0.485 59.507 59.018 0.006 0.000 1.772 202 C CB -1.363 26.390 27.740 0.020 0.000 1.714 202 C HN 0.427 nan 8.230 nan 0.000 0.562 203 I N -0.219 120.349 120.570 -0.003 0.000 2.339 203 I HA -0.122 4.034 4.170 -0.022 0.000 0.245 203 I C 2.312 178.417 176.117 -0.019 0.000 1.096 203 I CA 1.261 62.553 61.300 -0.013 0.000 1.408 203 I CB -0.214 37.775 38.000 -0.017 0.000 1.092 203 I HN 0.254 nan 8.210 nan 0.000 0.423 204 L N 0.253 121.468 121.223 -0.013 0.000 1.994 204 L HA -0.237 4.090 4.340 -0.022 0.000 0.208 204 L C 2.558 179.419 176.870 -0.016 0.000 1.071 204 L CA 1.412 56.244 54.840 -0.013 0.000 0.745 204 L CB -0.715 41.341 42.059 -0.005 0.000 0.892 204 L HN 0.274 nan 8.230 nan 0.000 0.431 205 L N -0.300 120.927 121.223 0.006 0.000 2.043 205 L HA -0.259 4.068 4.340 -0.022 0.000 0.212 205 L C 2.439 179.292 176.870 -0.028 0.000 1.075 205 L CA 1.348 56.191 54.840 0.004 0.000 0.752 205 L CB -0.901 41.201 42.059 0.073 0.000 0.891 205 L HN 0.425 nan 8.230 nan 0.000 0.432 206 N N -0.130 118.556 118.700 -0.023 0.000 2.120 206 N HA -0.159 4.567 4.740 -0.022 0.000 0.188 206 N C 1.785 177.263 175.510 -0.054 0.000 1.024 206 N CA 1.107 54.129 53.050 -0.047 0.000 0.852 206 N CB -0.252 38.206 38.487 -0.049 0.000 1.003 206 N HN 0.131 nan 8.380 nan 0.000 0.424 207 V N 0.564 120.452 119.914 -0.044 0.000 2.719 207 V HA -0.107 4.000 4.120 -0.022 0.000 0.252 207 V C 2.030 178.108 176.094 -0.027 0.000 1.065 207 V CA 1.443 63.723 62.300 -0.032 0.000 1.086 207 V CB -0.464 31.344 31.823 -0.026 0.000 0.700 207 V HN 0.278 nan 8.190 nan 0.000 0.467 208 T N -0.324 114.196 114.554 -0.057 0.000 2.821 208 T HA -0.160 4.176 4.350 -0.022 0.000 0.267 208 T C 1.727 176.334 174.700 -0.154 0.000 1.046 208 T CA 1.756 63.790 62.100 -0.110 0.000 1.139 208 T CB -0.061 68.696 68.868 -0.185 0.000 0.871 208 T HN 0.449 nan 8.240 nan 0.000 0.454 209 E N 0.439 120.568 120.200 -0.119 0.000 2.208 209 E HA 0.065 4.402 4.350 -0.022 0.000 0.193 209 E C 1.744 178.363 176.600 0.032 0.000 0.988 209 E CA 0.260 56.628 56.400 -0.053 0.000 0.828 209 E CB -0.205 29.479 29.700 -0.027 0.000 0.763 209 E HN 0.246 nan 8.360 nan 0.000 0.478 210 L N -0.501 120.726 121.223 0.007 0.000 2.313 210 L HA -0.033 4.294 4.340 -0.022 0.000 0.214 210 L C 2.013 178.913 176.870 0.050 0.000 1.119 210 L CA 0.951 55.803 54.840 0.020 0.000 0.809 210 L CB -0.259 41.806 42.059 0.009 0.000 0.933 210 L HN 0.271 nan 8.230 nan 0.000 0.449 211 C N -1.558 117.788 119.300 0.077 0.000 2.500 211 C HA -0.129 4.317 4.460 -0.022 0.000 0.279 211 C C 2.631 177.754 174.990 0.223 0.000 1.288 211 C CA 0.202 59.295 59.018 0.125 0.000 1.710 211 C CB -0.752 27.068 27.740 0.133 0.000 2.052 211 C HN 0.592 nan 8.230 nan 0.000 0.488 212 Y N 1.038 121.349 120.300 0.017 0.000 2.421 212 Y HA 0.070 4.606 4.550 -0.022 0.000 0.292 212 Y C 2.096 178.025 175.900 0.047 0.000 1.136 212 Y CA 1.198 59.317 58.100 0.032 0.000 1.255 212 Y CB -0.494 37.990 38.460 0.039 0.000 0.991 212 Y HN 0.318 nan 8.280 nan 0.000 0.552 213 L N -1.305 120.036 121.223 0.197 0.000 2.592 213 L HA 0.022 4.349 4.340 -0.022 0.000 0.227 213 L C 1.518 178.420 176.870 0.052 0.000 1.127 213 L CA 0.244 55.168 54.840 0.140 0.000 0.884 213 L CB -0.042 42.101 42.059 0.140 0.000 1.065 213 L HN 0.150 nan 8.230 nan 0.000 0.457 214 L N -1.186 120.050 121.223 0.022 0.000 2.556 214 L HA 0.105 4.431 4.340 -0.022 0.000 0.226 214 L C 2.028 178.879 176.870 -0.031 0.000 1.089 214 L CA 0.249 55.049 54.840 -0.067 0.000 0.864 214 L CB 0.309 42.336 42.059 -0.053 0.000 1.067 214 L HN 0.191 nan 8.230 nan 0.000 0.477 215 I N 0.361 120.940 120.570 0.015 0.000 2.162 215 I HA -0.221 3.936 4.170 -0.022 0.000 0.238 215 I C 2.414 178.552 176.117 0.036 0.000 1.076 215 I CA 1.284 62.586 61.300 0.003 0.000 1.353 215 I CB -0.142 37.818 38.000 -0.067 0.000 1.063 215 I HN 0.253 nan 8.210 nan 0.000 0.408 216 R N -0.388 120.139 120.500 0.046 0.000 2.334 216 R HA 0.043 4.370 4.340 -0.022 0.000 0.220 216 R C -0.129 176.290 176.300 0.197 0.000 0.917 216 R CA -0.294 55.858 56.100 0.087 0.000 1.073 216 R CB -0.378 29.953 30.300 0.051 0.000 1.056 216 R HN 0.183 nan 8.270 nan 0.000 0.506 217 Y N 0.000 120.335 120.300 0.058 0.000 2.660 217 Y HA 0.000 4.537 4.550 -0.022 0.000 0.201 217 Y CA 0.000 58.147 58.100 0.078 0.000 1.940 217 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 217 Y HN 0.000 nan 8.280 nan 0.000 0.758