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 1u8k_1_B DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPCSXX XXXXTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYTcNVNH DATA SEQUENCE KPSNTKVDKR VEPKS 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.326 176.300 0.044 0.000 0.893 1 R CA 0.000 56.117 56.100 0.029 0.000 0.921 1 R CB 0.000 30.317 30.300 0.029 0.000 0.687 2 I N 3.623 124.212 120.570 0.032 0.000 2.359 2 I HA 0.416 4.587 4.170 0.001 0.000 0.294 2 I C 0.046 176.215 176.117 0.088 0.000 0.987 2 I CA -0.510 60.830 61.300 0.067 0.000 1.225 2 I CB 2.058 40.015 38.000 -0.072 0.000 1.366 2 I HN 0.726 nan 8.210 nan 0.000 0.466 3 T N 4.357 118.996 114.554 0.141 0.000 2.912 3 T HA 0.786 5.137 4.350 0.001 0.000 0.299 3 T C -0.918 173.897 174.700 0.191 0.000 1.052 3 T CA -0.775 61.404 62.100 0.132 0.000 0.996 3 T CB 1.789 70.712 68.868 0.091 0.000 1.070 3 T HN 0.259 nan 8.240 nan 0.000 0.465 4 L N 1.459 122.786 121.223 0.173 0.000 2.388 4 L HA 0.799 5.140 4.340 0.001 0.000 0.264 4 L C -0.409 176.539 176.870 0.131 0.000 0.998 4 L CA -0.742 54.209 54.840 0.185 0.000 0.817 4 L CB 2.447 44.600 42.059 0.156 0.000 1.338 4 L HN 0.857 nan 8.230 nan 0.000 0.414 5 K N 1.334 121.802 120.400 0.113 0.000 2.553 5 K HA 0.556 4.877 4.320 0.001 0.000 0.250 5 K C -1.414 175.250 176.600 0.106 0.000 0.953 5 K CA -0.593 55.755 56.287 0.101 0.000 0.800 5 K CB 1.708 34.255 32.500 0.079 0.000 1.243 5 K HN 0.553 nan 8.250 nan 0.000 0.435 6 E N 1.109 121.386 120.200 0.128 0.000 2.277 6 E HA 0.352 4.702 4.350 0.001 0.000 0.274 6 E C -0.914 175.778 176.600 0.153 0.000 1.022 6 E CA -0.418 56.098 56.400 0.194 0.000 0.853 6 E CB 1.654 31.512 29.700 0.263 0.000 1.086 6 E HN 0.556 nan 8.360 nan 0.000 0.397 7 S N 0.291 116.086 115.700 0.159 0.000 2.564 7 S HA 0.941 5.412 4.470 0.001 0.000 0.274 7 S C -0.085 174.553 174.600 0.064 0.000 1.124 7 S CA -0.341 57.913 58.200 0.089 0.000 0.869 7 S CB 2.083 65.320 63.200 0.062 0.000 1.105 7 S HN 0.812 nan 8.310 nan 0.000 0.472 8 G N 0.575 109.389 108.800 0.024 0.000 2.327 8 G HA2 0.517 4.477 3.960 0.001 0.000 0.291 8 G HA3 0.517 4.477 3.960 0.001 0.000 0.291 8 G C -3.632 171.257 174.900 -0.019 0.000 1.290 8 G CA -0.775 44.315 45.100 -0.017 0.000 0.857 8 G HN 0.721 nan 8.290 nan 0.000 0.520 9 P HA 0.310 nan 4.420 nan 0.000 0.276 9 P C -1.831 175.464 177.300 -0.007 0.000 1.235 9 P CA -1.346 61.742 63.100 -0.020 0.000 0.772 9 P CB 1.416 33.099 31.700 -0.029 0.000 0.871 10 P HA 0.022 nan 4.420 nan 0.000 0.227 10 P C -0.196 177.138 177.300 0.057 0.000 1.161 10 P CA 0.987 64.105 63.100 0.031 0.000 0.788 10 P CB 0.698 32.414 31.700 0.027 0.000 0.822 11 L N 0.475 121.736 121.223 0.064 0.000 2.410 11 L HA 0.512 4.852 4.340 0.001 0.000 0.270 11 L C -0.315 176.597 176.870 0.071 0.000 0.983 11 L CA -1.162 53.746 54.840 0.112 0.000 0.822 11 L CB 2.559 44.726 42.059 0.181 0.000 1.285 11 L HN -0.299 nan 8.230 nan 0.000 0.409 12 V N -0.252 119.699 119.914 0.061 0.000 3.007 12 V HA 0.602 4.722 4.120 0.001 0.000 0.311 12 V C -0.708 175.395 176.094 0.013 0.000 1.120 12 V CA -1.052 61.258 62.300 0.017 0.000 0.980 12 V CB 2.017 33.827 31.823 -0.021 0.000 1.033 12 V HN 0.664 nan 8.190 nan 0.000 0.429 13 K N 2.245 122.639 120.400 -0.010 0.000 2.098 13 K HA 0.594 4.915 4.320 0.001 0.000 0.258 13 K C -2.746 173.834 176.600 -0.034 0.000 0.973 13 K CA -1.877 54.391 56.287 -0.030 0.000 0.898 13 K CB 1.400 33.877 32.500 -0.039 0.000 1.057 13 K HN 0.463 nan 8.250 nan 0.000 0.447 14 P HA -0.156 nan 4.420 nan 0.000 0.266 14 P C 0.264 177.542 177.300 -0.035 0.000 1.193 14 P CA 0.950 64.028 63.100 -0.036 0.000 0.770 14 P CB 0.393 32.068 31.700 -0.043 0.000 0.836 15 T N -2.010 112.524 114.554 -0.033 0.000 9.266 15 T HA -0.289 4.062 4.350 0.001 0.000 0.342 15 T C 0.435 175.113 174.700 -0.036 0.000 1.919 15 T CA 1.244 63.324 62.100 -0.033 0.000 2.973 15 T CB -2.146 66.704 68.868 -0.031 0.000 2.373 15 T HN 0.547 nan 8.240 nan 0.000 1.071 16 Q N 1.306 121.083 119.800 -0.038 0.000 2.500 16 Q HA 0.533 4.874 4.340 0.001 0.000 0.215 16 Q C 0.019 175.988 176.000 -0.052 0.000 1.062 16 Q CA 0.158 55.937 55.803 -0.041 0.000 0.996 16 Q CB 0.521 29.236 28.738 -0.038 0.000 1.239 16 Q HN 0.471 nan 8.270 nan 0.000 0.578 17 T N 1.431 115.950 114.554 -0.058 0.000 2.829 17 T HA 0.423 4.774 4.350 0.001 0.000 0.282 17 T C -0.962 173.683 174.700 -0.092 0.000 0.990 17 T CA -0.577 61.479 62.100 -0.074 0.000 1.028 17 T CB 0.607 69.434 68.868 -0.069 0.000 0.951 17 T HN 0.254 nan 8.240 nan 0.000 0.460 18 L N 3.676 124.823 121.223 -0.127 0.000 2.287 18 L HA 0.576 4.917 4.340 0.001 0.000 0.287 18 L C -0.388 176.359 176.870 -0.205 0.000 1.022 18 L CA 0.057 54.794 54.840 -0.172 0.000 0.814 18 L CB 1.296 43.217 42.059 -0.229 0.000 1.217 18 L HN 0.565 nan 8.230 nan 0.000 0.420 19 T N 6.688 121.134 114.554 -0.181 0.000 2.772 19 T HA 0.567 4.918 4.350 0.001 0.000 0.288 19 T C -0.315 174.266 174.700 -0.200 0.000 0.994 19 T CA -0.278 61.714 62.100 -0.180 0.000 0.951 19 T CB 0.608 69.409 68.868 -0.110 0.000 0.933 19 T HN 0.435 nan 8.240 nan 0.000 0.447 20 L N 2.980 124.026 121.223 -0.295 0.000 2.329 20 L HA 0.617 4.957 4.340 0.001 0.000 0.279 20 L C 0.144 176.968 176.870 -0.076 0.000 1.014 20 L CA -0.815 53.868 54.840 -0.261 0.000 0.814 20 L CB 1.989 43.699 42.059 -0.583 0.000 1.257 20 L HN 0.550 nan 8.230 nan 0.000 0.424 21 T N 0.833 115.471 114.554 0.141 0.000 2.807 21 T HA 0.252 4.602 4.350 0.001 0.000 0.279 21 T C -0.878 174.052 174.700 0.383 0.000 0.993 21 T CA -0.360 61.883 62.100 0.238 0.000 0.970 21 T CB 1.641 70.572 68.868 0.106 0.000 0.950 21 T HN 0.607 nan 8.240 nan 0.000 0.441 22 c N 3.646 122.497 118.600 0.419 0.000 2.281 22 c HA 0.697 5.268 4.570 0.001 0.000 0.323 22 c C 0.183 174.373 174.090 0.166 0.000 1.270 22 c CA -0.345 56.136 56.329 0.253 0.000 1.559 22 c CB -0.929 41.643 42.510 0.103 0.000 2.239 22 c HN 0.878 nan 8.230 nan 0.000 0.488 23 S N 5.605 121.353 115.700 0.080 0.000 2.437 23 S HA 0.813 5.283 4.470 0.001 0.000 0.305 23 S C -0.642 173.945 174.600 -0.022 0.000 1.109 23 S CA -0.367 57.785 58.200 -0.079 0.000 1.099 23 S CB 0.636 63.795 63.200 -0.068 0.000 1.004 23 S HN 0.722 nan 8.310 nan 0.000 0.475 24 F N 0.028 119.916 119.950 -0.104 0.000 2.640 24 F HA 0.934 5.461 4.527 0.001 0.000 0.324 24 F C -0.229 175.415 175.800 -0.259 0.000 1.077 24 F CA -1.132 56.772 58.000 -0.161 0.000 0.965 24 F CB 1.095 39.968 39.000 -0.211 0.000 1.351 24 F HN 0.490 nan 8.300 nan 0.000 0.487 25 S N -1.334 114.403 115.700 0.061 0.000 2.596 25 S HA 0.725 5.195 4.470 0.001 0.000 0.270 25 S C -0.015 174.615 174.600 0.051 0.000 1.155 25 S CA -0.462 57.727 58.200 -0.019 0.000 0.827 25 S CB 1.096 64.283 63.200 -0.023 0.000 1.130 25 S HN 2.402 nan 8.310 nan 0.000 0.467 26 G N 0.014 108.841 108.800 0.045 0.000 2.213 26 G HA2 -0.057 3.903 3.960 0.001 0.000 0.236 26 G HA3 -0.057 3.903 3.960 0.001 0.000 0.236 26 G C -0.196 174.828 174.900 0.207 0.000 0.991 26 G CA 0.423 45.591 45.100 0.114 0.000 0.629 26 G HN 2.006 nan 8.290 nan 0.000 0.517 27 F N -0.853 119.140 119.950 0.071 0.000 2.713 27 F HA 0.845 5.373 4.527 0.001 0.000 0.311 27 F C -0.620 175.287 175.800 0.179 0.000 1.141 27 F CA -0.798 57.236 58.000 0.057 0.000 0.939 27 F CB 1.204 40.167 39.000 -0.062 0.000 1.325 27 F HN 0.397 nan 8.300 nan 0.000 0.453 28 S N 1.012 116.873 115.700 0.268 0.000 2.536 28 S HA 0.585 5.056 4.470 0.001 0.000 0.298 28 S C -0.524 174.255 174.600 0.297 0.000 1.083 28 S CA -0.534 57.794 58.200 0.213 0.000 0.995 28 S CB 1.531 64.827 63.200 0.159 0.000 1.058 28 S HN 0.779 nan 8.310 nan 0.000 0.488 29 L N 4.282 125.673 121.223 0.280 0.000 2.682 29 L HA 0.315 4.655 4.340 0.001 0.000 0.240 29 L C 1.537 178.510 176.870 0.172 0.000 1.178 29 L CA 0.764 55.744 54.840 0.234 0.000 0.970 29 L CB -0.701 41.519 42.059 0.268 0.000 1.179 29 L HN 0.816 nan 8.230 nan 0.000 0.435 30 S N -4.240 111.559 115.700 0.164 0.000 2.578 30 S HA 0.217 4.688 4.470 0.001 0.000 0.228 30 S C 0.402 175.090 174.600 0.147 0.000 1.022 30 S CA -0.620 57.660 58.200 0.134 0.000 0.967 30 S CB 0.212 63.480 63.200 0.112 0.000 0.914 30 S HN 0.215 nan 8.310 nan 0.000 0.515 31 D N 2.394 122.895 120.400 0.168 0.000 2.382 31 D HA 0.217 4.858 4.640 0.001 0.000 0.245 31 D C -0.374 176.029 176.300 0.172 0.000 1.120 31 D CA -0.297 53.811 54.000 0.180 0.000 0.890 31 D CB 0.296 41.216 40.800 0.200 0.000 1.201 31 D HN 0.299 nan 8.370 nan 0.000 0.433 32 F N 1.382 121.369 119.950 0.061 0.000 2.602 32 F HA 0.223 4.750 4.527 0.001 0.000 0.385 32 F C 1.648 177.466 175.800 0.030 0.000 1.063 32 F CA 0.858 58.882 58.000 0.040 0.000 1.233 32 F CB 0.179 39.194 39.000 0.024 0.000 1.067 32 F HN 0.571 nan 8.300 nan 0.000 0.564 33 G N 3.812 112.060 108.800 -0.920 0.000 2.205 33 G HA2 -0.282 3.679 3.960 0.001 0.000 0.269 33 G HA3 -0.282 3.679 3.960 0.001 0.000 0.269 33 G C 0.262 175.007 174.900 -0.258 0.000 0.977 33 G CA 0.310 44.958 45.100 -0.753 0.000 0.652 33 G HN 0.767 nan 8.290 nan 0.000 0.539 34 V N -0.011 119.816 119.914 -0.145 0.000 3.376 34 V HA 0.622 4.743 4.120 0.001 0.000 0.303 34 V C 1.167 177.196 176.094 -0.109 0.000 1.100 34 V CA 0.961 63.171 62.300 -0.150 0.000 1.126 34 V CB 1.333 33.117 31.823 -0.066 0.000 1.085 34 V HN 1.419 nan 8.190 nan 0.000 0.480 35 G N 0.582 109.115 108.800 -0.444 0.000 2.451 35 G HA2 0.470 4.431 3.960 0.001 0.000 0.292 35 G HA3 0.470 4.431 3.960 0.001 0.000 0.292 35 G C -2.444 172.144 174.900 -0.520 0.000 1.427 35 G CA -0.794 44.074 45.100 -0.386 0.000 0.792 35 G HN 0.540 nan 8.290 nan 0.000 0.498 36 W N -0.378 120.707 121.300 -0.357 0.000 2.702 36 W HA 0.768 5.428 4.660 0.001 0.000 0.331 36 W C -0.623 175.759 176.519 -0.228 0.000 1.049 36 W CA -0.591 56.627 57.345 -0.212 0.000 1.230 36 W CB 2.260 31.643 29.460 -0.129 0.000 1.408 36 W HN 0.364 nan 8.180 nan 0.000 0.492 37 I N 3.463 124.155 120.570 0.204 0.000 2.647 37 I HA 0.488 4.659 4.170 0.001 0.000 0.295 37 I C -0.154 176.162 176.117 0.331 0.000 1.078 37 I CA -1.152 60.290 61.300 0.236 0.000 1.048 37 I CB 1.891 40.063 38.000 0.287 0.000 1.239 37 I HN 0.364 nan 8.210 nan 0.000 0.421 38 R N 4.606 125.199 120.500 0.155 0.000 2.892 38 R HA 0.736 5.077 4.340 0.001 0.000 0.265 38 R C -1.335 174.996 176.300 0.050 0.000 1.025 38 R CA -0.741 55.282 56.100 -0.129 0.000 0.982 38 R CB 2.032 31.966 30.300 -0.610 0.000 1.185 38 R HN 0.713 nan 8.270 nan 0.000 0.484 39 Q N 2.609 122.402 119.800 -0.011 0.000 2.650 39 Q HA 0.354 4.695 4.340 0.001 0.000 0.239 39 Q C -2.523 173.491 176.000 0.024 0.000 0.893 39 Q CA -2.048 53.815 55.803 0.100 0.000 0.755 39 Q CB 2.269 31.189 28.738 0.302 0.000 1.349 39 Q HN 0.460 nan 8.270 nan 0.000 0.461 40 P HA 0.075 nan 4.420 nan 0.000 0.268 40 P C -2.531 174.800 177.300 0.053 0.000 1.205 40 P CA -0.914 62.202 63.100 0.025 0.000 0.771 40 P CB -0.023 31.695 31.700 0.031 0.000 0.858 41 P HA -0.128 nan 4.420 nan 0.000 0.260 41 P C 1.062 178.402 177.300 0.068 0.000 1.172 41 P CA 1.395 64.539 63.100 0.073 0.000 0.760 41 P CB -0.257 31.496 31.700 0.087 0.000 0.773 42 G N 2.672 111.512 108.800 0.066 0.000 2.234 42 G HA2 -0.258 3.703 3.960 0.001 0.000 0.260 42 G HA3 -0.258 3.703 3.960 0.001 0.000 0.260 42 G C 0.328 175.259 174.900 0.051 0.000 0.987 42 G CA 0.363 45.497 45.100 0.058 0.000 0.625 42 G HN 0.579 nan 8.290 nan 0.000 0.532 43 K N 0.359 120.792 120.400 0.055 0.000 2.526 43 K HA 0.781 5.101 4.320 0.001 0.000 0.256 43 K C 0.826 177.460 176.600 0.056 0.000 1.035 43 K CA -0.279 56.039 56.287 0.051 0.000 1.011 43 K CB 0.975 33.504 32.500 0.049 0.000 1.343 43 K HN 0.437 nan 8.250 nan 0.000 0.510 44 A N 0.705 123.557 122.820 0.055 0.000 2.272 44 A HA 0.345 4.665 4.320 0.001 0.000 0.275 44 A C -0.065 177.571 177.584 0.087 0.000 1.096 44 A CA -0.496 51.576 52.037 0.059 0.000 0.822 44 A CB -0.048 18.983 19.000 0.052 0.000 1.088 44 A HN 0.542 nan 8.150 nan 0.000 0.495 45 L N 0.446 121.728 121.223 0.099 0.000 2.461 45 L HA 0.298 4.638 4.340 0.001 0.000 0.272 45 L C 0.641 177.614 176.870 0.172 0.000 1.197 45 L CA 0.325 55.261 54.840 0.160 0.000 0.836 45 L CB 0.440 42.603 42.059 0.173 0.000 1.105 45 L HN 0.853 nan 8.230 nan 0.000 0.477 46 E N 2.336 122.656 120.200 0.200 0.000 2.265 46 E HA 0.110 4.461 4.350 0.001 0.000 0.262 46 E C -1.521 175.236 176.600 0.261 0.000 0.889 46 E CA -0.772 55.749 56.400 0.203 0.000 0.789 46 E CB 1.017 30.796 29.700 0.132 0.000 1.221 46 E HN 0.475 nan 8.360 nan 0.000 0.414 47 W N 6.450 127.811 121.300 0.102 0.000 2.308 47 W HA 0.126 4.786 4.660 0.001 0.000 0.324 47 W C -0.232 176.353 176.519 0.111 0.000 1.387 47 W CA 0.211 57.612 57.345 0.094 0.000 1.250 47 W CB 0.553 30.050 29.460 0.061 0.000 1.257 47 W HN 0.698 nan 8.180 nan 0.000 0.554 48 L N 4.616 125.618 121.223 -0.369 0.000 2.433 48 L HA 0.542 4.883 4.340 0.001 0.000 0.200 48 L C 0.917 177.372 176.870 -0.692 0.000 1.059 48 L CA 0.405 55.067 54.840 -0.297 0.000 0.835 48 L CB -0.592 41.429 42.059 -0.063 0.000 1.076 48 L HN 0.514 nan 8.230 nan 0.000 0.481 49 A N -0.399 121.716 122.820 -1.175 0.000 2.522 49 A HA 0.665 4.985 4.320 0.001 0.000 0.291 49 A C -1.982 175.116 177.584 -0.810 0.000 1.039 49 A CA -0.344 51.052 52.037 -1.069 0.000 0.643 49 A CB 1.363 20.118 19.000 -0.408 0.000 1.310 49 A HN -0.001 nan 8.150 nan 0.000 0.436 50 I N 0.081 120.362 120.570 -0.480 0.000 2.827 50 I HA 0.776 4.947 4.170 0.001 0.000 0.298 50 I C -1.798 174.085 176.117 -0.389 0.000 1.235 50 I CA -0.940 60.160 61.300 -0.333 0.000 1.021 50 I CB 1.818 39.721 38.000 -0.161 0.000 1.259 50 I HN 0.852 nan 8.210 nan 0.000 0.427 51 I N 5.585 125.899 120.570 -0.427 0.000 2.647 51 I HA 0.496 4.667 4.170 0.001 0.000 0.295 51 I C -1.615 174.262 176.117 -0.400 0.000 1.078 51 I CA -0.384 60.740 61.300 -0.295 0.000 1.048 51 I CB 1.783 39.719 38.000 -0.106 0.000 1.239 51 I HN 0.558 nan 8.210 nan 0.000 0.421 52 Y N 3.640 123.905 120.300 -0.058 0.000 2.602 52 Y HA 0.344 4.894 4.550 0.001 0.000 0.330 52 Y C 1.511 177.386 175.900 -0.042 0.000 1.114 52 Y CA -0.454 57.599 58.100 -0.078 0.000 1.182 52 Y CB 1.594 39.989 38.460 -0.107 0.000 1.305 52 Y HN 0.491 nan 8.280 nan 0.000 0.502 53 S N 0.281 116.063 115.700 0.138 0.000 2.387 53 S HA -0.198 4.273 4.470 0.001 0.000 0.230 53 S C 1.086 175.738 174.600 0.087 0.000 1.035 53 S CA 1.889 60.145 58.200 0.093 0.000 1.014 53 S CB -0.447 62.791 63.200 0.062 0.000 0.836 53 S HN 0.827 nan 8.310 nan 0.000 0.466 54 D N 0.004 120.446 120.400 0.070 0.000 2.324 54 D HA 0.071 4.711 4.640 0.001 0.000 0.235 54 D C 0.279 176.620 176.300 0.070 0.000 1.095 54 D CA 0.442 54.477 54.000 0.058 0.000 0.871 54 D CB -0.489 40.324 40.800 0.021 0.000 0.906 54 D HN 0.254 nan 8.370 nan 0.000 0.522 55 D N -0.856 119.599 120.400 0.092 0.000 3.028 55 D HA -0.209 4.432 4.640 0.001 0.000 0.207 55 D C -0.733 175.624 176.300 0.095 0.000 1.100 55 D CA 0.978 55.030 54.000 0.087 0.000 0.995 55 D CB -1.173 39.669 40.800 0.070 0.000 1.108 55 D HN 0.372 nan 8.370 nan 0.000 0.421 56 D N 0.564 121.040 120.400 0.127 0.000 2.414 56 D HA 0.308 4.949 4.640 0.001 0.000 0.242 56 D C -0.132 176.285 176.300 0.195 0.000 1.129 56 D CA 0.608 54.692 54.000 0.139 0.000 0.885 56 D CB 0.532 41.382 40.800 0.084 0.000 1.198 56 D HN 0.269 nan 8.370 nan 0.000 0.437 57 K N 2.861 123.322 120.400 0.102 0.000 2.469 57 K HA 0.622 4.942 4.320 0.001 0.000 0.254 57 K C -0.496 176.058 176.600 -0.077 0.000 0.939 57 K CA -1.060 55.196 56.287 -0.051 0.000 0.812 57 K CB 2.285 34.690 32.500 -0.158 0.000 1.301 57 K HN 0.204 nan 8.250 nan 0.000 0.433 58 R N 1.590 121.963 120.500 -0.212 0.000 2.698 58 R HA 0.450 4.791 4.340 0.001 0.000 0.275 58 R C -1.435 174.724 176.300 -0.236 0.000 1.001 58 R CA -0.816 55.271 56.100 -0.023 0.000 0.896 58 R CB 1.327 31.810 30.300 0.305 0.000 1.218 58 R HN 0.633 nan 8.270 nan 0.000 0.462 59 Y N -0.808 119.596 120.300 0.173 0.000 2.545 59 Y HA 0.308 4.859 4.550 0.001 0.000 0.348 59 Y C 0.718 176.747 175.900 0.214 0.000 1.002 59 Y CA -0.814 57.317 58.100 0.051 0.000 1.039 59 Y CB 2.063 40.535 38.460 0.020 0.000 1.271 59 Y HN 0.553 nan 8.280 nan 0.000 0.467 60 S N 2.920 118.807 115.700 0.310 0.000 2.544 60 S HA 0.048 4.519 4.470 0.001 0.000 0.290 60 S C -1.873 172.879 174.600 0.252 0.000 1.276 60 S CA -0.839 57.580 58.200 0.366 0.000 1.075 60 S CB 0.611 63.956 63.200 0.241 0.000 0.849 60 S HN 0.471 nan 8.310 nan 0.000 0.494 61 P HA -0.043 nan 4.420 nan 0.000 0.218 61 P C 1.390 178.748 177.300 0.098 0.000 1.148 61 P CA 1.011 64.197 63.100 0.143 0.000 0.822 61 P CB 0.023 31.797 31.700 0.122 0.000 0.784 62 S N -0.901 114.860 115.700 0.102 0.000 2.423 62 S HA -0.034 4.436 4.470 0.001 0.000 0.231 62 S C 1.304 175.935 174.600 0.051 0.000 1.014 62 S CA 0.949 59.192 58.200 0.072 0.000 0.965 62 S CB -0.422 62.825 63.200 0.080 0.000 0.785 62 S HN 0.063 nan 8.310 nan 0.000 0.495 63 L N 1.312 122.569 121.223 0.057 0.000 2.858 63 L HA 0.290 4.630 4.340 0.001 0.000 0.251 63 L C 1.637 178.487 176.870 -0.034 0.000 1.149 63 L CA 0.169 55.020 54.840 0.019 0.000 0.955 63 L CB -1.755 40.325 42.059 0.035 0.000 1.289 63 L HN 0.361 nan 8.230 nan 0.000 0.542 64 N N 1.128 119.813 118.700 -0.024 0.000 2.069 64 N HA -0.285 4.456 4.740 0.001 0.000 0.196 64 N C 1.642 177.016 175.510 -0.227 0.000 1.024 64 N CA 2.579 55.552 53.050 -0.128 0.000 0.869 64 N CB 0.364 38.835 38.487 -0.027 0.000 1.035 64 N HN 0.454 nan 8.380 nan 0.000 0.434 65 T N -2.045 112.433 114.554 -0.126 0.000 3.007 65 T HA -0.014 4.337 4.350 0.001 0.000 0.270 65 T C 1.614 176.235 174.700 -0.132 0.000 1.107 65 T CA 0.778 62.805 62.100 -0.121 0.000 1.118 65 T CB -0.165 68.663 68.868 -0.067 0.000 0.889 65 T HN 0.299 nan 8.240 nan 0.000 0.506 66 R N -0.104 120.319 120.500 -0.128 0.000 2.365 66 R HA 0.462 4.802 4.340 0.001 0.000 0.223 66 R C 0.043 176.255 176.300 -0.147 0.000 0.899 66 R CA -0.105 55.927 56.100 -0.114 0.000 1.059 66 R CB 0.323 30.581 30.300 -0.071 0.000 1.086 66 R HN 0.354 nan 8.270 nan 0.000 0.522 67 L N 0.484 121.574 121.223 -0.223 0.000 2.331 67 L HA 0.497 4.838 4.340 0.001 0.000 0.275 67 L C -0.377 176.294 176.870 -0.331 0.000 1.022 67 L CA -0.579 54.128 54.840 -0.221 0.000 0.812 67 L CB 2.251 44.249 42.059 -0.102 0.000 1.257 67 L HN -0.105 nan 8.230 nan 0.000 0.435 68 T N 3.128 117.635 114.554 -0.078 0.000 2.991 68 T HA 0.510 4.861 4.350 0.001 0.000 0.303 68 T C -0.869 173.939 174.700 0.180 0.000 1.015 68 T CA -0.323 61.814 62.100 0.063 0.000 1.007 68 T CB 2.035 70.894 68.868 -0.015 0.000 1.034 68 T HN 0.417 nan 8.240 nan 0.000 0.446 69 I N 2.324 123.085 120.570 0.318 0.000 2.569 69 I HA 0.787 4.958 4.170 0.001 0.000 0.296 69 I C -0.631 175.547 176.117 0.101 0.000 1.028 69 I CA -0.141 61.232 61.300 0.121 0.000 1.082 69 I CB 1.955 39.963 38.000 0.013 0.000 1.264 69 I HN 0.661 nan 8.210 nan 0.000 0.429 70 T N 5.861 120.469 114.554 0.090 0.000 2.843 70 T HA 0.523 4.873 4.350 0.001 0.000 0.302 70 T C -1.704 173.061 174.700 0.108 0.000 1.232 70 T CA -0.724 61.427 62.100 0.085 0.000 1.009 70 T CB 1.489 70.398 68.868 0.067 0.000 1.254 70 T HN 0.754 nan 8.240 nan 0.000 0.504 71 K N 1.315 121.775 120.400 0.101 0.000 2.435 71 K HA 0.658 4.979 4.320 0.001 0.000 0.251 71 K C -1.571 175.087 176.600 0.096 0.000 0.954 71 K CA -0.961 55.403 56.287 0.128 0.000 0.820 71 K CB 2.123 34.710 32.500 0.144 0.000 1.292 71 K HN 0.403 nan 8.250 nan 0.000 0.436 72 D N 2.170 122.624 120.400 0.089 0.000 2.408 72 D HA 0.147 4.788 4.640 0.001 0.000 0.261 72 D C 0.081 176.403 176.300 0.036 0.000 1.190 72 D CA -0.357 53.669 54.000 0.043 0.000 0.910 72 D CB 1.560 42.365 40.800 0.009 0.000 1.097 72 D HN 0.646 nan 8.370 nan 0.000 0.522 73 T N 0.761 115.354 114.554 0.065 0.000 2.665 73 T HA -0.152 4.199 4.350 0.001 0.000 0.268 73 T C 1.882 176.592 174.700 0.018 0.000 1.035 73 T CA 1.335 63.482 62.100 0.079 0.000 1.151 73 T CB 0.093 69.011 68.868 0.083 0.000 0.862 73 T HN 0.258 nan 8.240 nan 0.000 0.438 74 S N 1.059 116.758 115.700 -0.001 0.000 2.402 74 S HA -0.017 4.454 4.470 0.001 0.000 0.229 74 S C 1.798 176.356 174.600 -0.070 0.000 1.021 74 S CA 0.904 59.089 58.200 -0.025 0.000 0.974 74 S CB -0.129 63.063 63.200 -0.014 0.000 0.800 74 S HN 0.539 nan 8.310 nan 0.000 0.484 75 K N 0.870 121.213 120.400 -0.094 0.000 2.374 75 K HA 0.236 4.556 4.320 0.001 0.000 0.196 75 K C -0.256 176.166 176.600 -0.296 0.000 1.023 75 K CA -0.121 56.078 56.287 -0.148 0.000 1.103 75 K CB -0.030 32.405 32.500 -0.109 0.000 0.848 75 K HN 0.311 nan 8.250 nan 0.000 0.528 76 N N 2.231 120.703 118.700 -0.379 0.000 2.738 76 N HA -0.203 4.537 4.740 0.001 0.000 0.249 76 N C -1.202 173.554 175.510 -1.257 0.000 1.047 76 N CA 0.325 52.785 53.050 -0.983 0.000 0.707 76 N CB -0.533 37.364 38.487 -0.984 0.000 0.937 76 N HN 0.331 nan 8.380 nan 0.000 0.545 77 Q N -0.295 119.217 119.800 -0.480 0.000 2.421 77 Q HA 0.728 5.068 4.340 0.001 0.000 0.280 77 Q C -1.043 175.058 176.000 0.167 0.000 1.085 77 Q CA -0.830 54.872 55.803 -0.169 0.000 0.807 77 Q CB 3.058 31.739 28.738 -0.095 0.000 1.405 77 Q HN 0.003 nan 8.270 nan 0.000 0.419 78 V N 1.517 121.602 119.914 0.286 0.000 2.638 78 V HA 0.481 4.601 4.120 0.001 0.000 0.306 78 V C -0.808 175.507 176.094 0.369 0.000 1.052 78 V CA -0.707 61.793 62.300 0.334 0.000 0.885 78 V CB 2.037 34.085 31.823 0.375 0.000 0.999 78 V HN 0.522 nan 8.190 nan 0.000 0.424 79 V N 5.577 125.639 119.914 0.246 0.000 2.555 79 V HA 0.579 4.700 4.120 0.001 0.000 0.302 79 V C -0.657 175.436 176.094 -0.003 0.000 1.038 79 V CA -0.673 61.705 62.300 0.129 0.000 0.887 79 V CB 1.872 33.722 31.823 0.046 0.000 0.991 79 V HN 0.658 nan 8.190 nan 0.000 0.434 80 L N 5.850 126.898 121.223 -0.292 0.000 2.356 80 L HA 0.778 5.119 4.340 0.001 0.000 0.277 80 L C -0.678 175.956 176.870 -0.394 0.000 0.996 80 L CA 0.024 54.552 54.840 -0.520 0.000 0.822 80 L CB 1.850 43.090 42.059 -1.365 0.000 1.256 80 L HN 0.446 nan 8.230 nan 0.000 0.413 81 V N 5.261 125.031 119.914 -0.241 0.000 2.715 81 V HA 0.932 5.053 4.120 0.001 0.000 0.310 81 V C -0.639 175.346 176.094 -0.183 0.000 1.054 81 V CA -0.214 61.970 62.300 -0.194 0.000 0.928 81 V CB 2.071 33.822 31.823 -0.120 0.000 1.007 81 V HN 0.785 nan 8.190 nan 0.000 0.437 82 V N 0.701 120.593 119.914 -0.037 0.000 3.155 82 V HA 0.871 4.991 4.120 0.001 0.000 0.272 82 V C -0.802 175.283 176.094 -0.015 0.000 1.639 82 V CA -0.376 61.910 62.300 -0.024 0.000 1.006 82 V CB 1.357 33.160 31.823 -0.033 0.000 1.244 82 V HN 1.197 nan 8.190 nan 0.000 0.458 83 S N 0.539 116.239 115.700 -0.000 0.000 2.627 83 S HA 0.834 5.304 4.470 0.001 0.000 0.283 83 S C -2.419 172.187 174.600 0.009 0.000 1.127 83 S CA -1.233 56.965 58.200 -0.003 0.000 0.863 83 S CB 1.965 65.163 63.200 -0.003 0.000 1.121 83 S HN 0.578 nan 8.310 nan 0.000 0.479 84 P HA -0.163 nan 4.420 nan 0.000 0.218 84 P C 1.660 178.975 177.300 0.025 0.000 1.150 84 P CA 1.770 64.872 63.100 0.003 0.000 0.841 84 P CB -0.315 31.371 31.700 -0.022 0.000 0.784 85 V N -3.740 116.189 119.914 0.025 0.000 3.078 85 V HA -0.115 4.006 4.120 0.001 0.000 0.265 85 V C 1.337 177.467 176.094 0.061 0.000 1.122 85 V CA 1.787 64.109 62.300 0.037 0.000 1.141 85 V CB -1.224 30.616 31.823 0.029 0.000 0.735 85 V HN 0.058 nan 8.190 nan 0.000 0.498 86 D N 1.535 121.983 120.400 0.080 0.000 2.349 86 D HA 0.033 4.674 4.640 0.001 0.000 0.224 86 D C 1.205 177.626 176.300 0.202 0.000 1.029 86 D CA 1.040 55.127 54.000 0.144 0.000 0.879 86 D CB 0.110 40.992 40.800 0.137 0.000 0.906 86 D HN 0.739 nan 8.370 nan 0.000 0.528 87 T N -0.547 114.090 114.554 0.139 0.000 2.853 87 T HA 0.488 4.838 4.350 0.001 0.000 0.298 87 T C 0.060 174.847 174.700 0.144 0.000 0.978 87 T CA -0.494 61.703 62.100 0.161 0.000 1.152 87 T CB 1.536 70.478 68.868 0.122 0.000 0.914 87 T HN 0.105 nan 8.240 nan 0.000 0.539 88 A N 2.861 125.790 122.820 0.181 0.000 2.490 88 A HA 0.626 4.946 4.320 0.001 0.000 0.292 88 A C -0.265 177.337 177.584 0.031 0.000 1.047 88 A CA -1.125 50.924 52.037 0.020 0.000 0.632 88 A CB 0.558 19.428 19.000 -0.216 0.000 1.323 88 A HN 0.802 nan 8.150 nan 0.000 0.448 89 T N 1.359 115.851 114.554 -0.103 0.000 2.767 89 T HA 0.580 4.930 4.350 0.001 0.000 0.288 89 T C -1.333 173.157 174.700 -0.350 0.000 0.963 89 T CA 0.516 62.507 62.100 -0.182 0.000 1.019 89 T CB -0.071 68.618 68.868 -0.299 0.000 0.923 89 T HN 0.326 nan 8.240 nan 0.000 0.468 90 Y N 2.657 122.840 120.300 -0.196 0.000 2.331 90 Y HA 0.566 5.116 4.550 0.001 0.000 0.338 90 Y C -0.293 175.598 175.900 -0.015 0.000 0.992 90 Y CA -1.212 56.905 58.100 0.028 0.000 1.121 90 Y CB 0.800 39.354 38.460 0.157 0.000 1.184 90 Y HN 0.544 nan 8.280 nan 0.000 0.469 91 F N 2.230 122.413 119.950 0.388 0.000 2.508 91 F HA 0.620 5.148 4.527 0.001 0.000 0.325 91 F C -0.033 175.709 175.800 -0.097 0.000 1.090 91 F CA -1.158 56.978 58.000 0.226 0.000 0.945 91 F CB 1.238 40.460 39.000 0.370 0.000 1.156 91 F HN 0.506 nan 8.300 nan 0.000 0.463 92 c N 1.050 119.493 118.600 -0.262 0.000 2.454 92 c HA 1.019 5.590 4.570 0.001 0.000 0.336 92 c C -0.277 173.508 174.090 -0.509 0.000 1.189 92 c CA -0.702 55.096 56.329 -0.885 0.000 1.877 92 c CB 0.555 42.220 42.510 -1.408 0.000 2.348 92 c HN 1.131 nan 8.230 nan 0.000 0.508 93 A N 0.996 123.434 122.820 -0.638 0.000 2.606 93 A HA 0.706 5.027 4.320 0.001 0.000 0.293 93 A C -1.175 176.119 177.584 -0.484 0.000 1.082 93 A CA -0.337 51.314 52.037 -0.644 0.000 0.685 93 A CB 1.006 19.201 19.000 -1.341 0.000 1.284 93 A HN 1.195 nan 8.150 nan 0.000 0.408 94 H N 1.706 120.478 119.070 -0.496 0.000 2.473 94 H HA 0.565 5.122 4.556 0.001 0.000 0.327 94 H C -0.601 174.459 175.328 -0.447 0.000 1.105 94 H CA -0.209 55.506 56.048 -0.556 0.000 1.280 94 H CB 0.898 30.254 29.762 -0.676 0.000 1.450 94 H HN 0.727 nan 8.280 nan 0.000 0.492 95 R N 4.818 124.744 120.500 -0.956 0.000 2.437 95 R HA 0.302 4.643 4.340 0.001 0.000 0.310 95 R C -0.428 175.349 176.300 -0.872 0.000 0.955 95 R CA -0.805 54.898 56.100 -0.661 0.000 0.851 95 R CB 1.180 31.255 30.300 -0.375 0.000 1.161 95 R HN 0.745 nan 8.270 nan 0.000 0.446 96 R N 1.144 121.329 120.500 -0.524 0.000 2.679 96 R HA 0.216 4.557 4.340 0.001 0.000 0.269 96 R C 0.463 176.639 176.300 -0.206 0.000 1.076 96 R CA 0.233 56.147 56.100 -0.310 0.000 1.160 96 R CB 0.806 31.061 30.300 -0.075 0.000 1.054 96 R HN 0.736 nan 8.270 nan 0.000 0.507 97 G N 1.583 110.303 108.800 -0.133 0.000 2.511 97 G HA2 0.415 4.375 3.960 0.001 0.000 0.316 97 G HA3 0.415 4.375 3.960 0.001 0.000 0.316 97 G C -2.478 172.407 174.900 -0.024 0.000 1.210 97 G CA -1.410 43.612 45.100 -0.130 0.000 0.969 97 G HN 0.317 nan 8.290 nan 0.000 0.492 98 P HA 0.161 nan 4.420 nan 0.000 0.269 98 P C 0.679 178.067 177.300 0.146 0.000 1.209 98 P CA 0.048 63.211 63.100 0.105 0.000 0.776 98 P CB 0.595 32.404 31.700 0.182 0.000 0.876 99 T N 1.286 115.893 114.554 0.088 0.000 3.400 99 T HA 0.043 4.394 4.350 0.001 0.000 0.254 99 T C 0.623 175.366 174.700 0.071 0.000 1.153 99 T CA 0.633 62.778 62.100 0.075 0.000 1.012 99 T CB -0.729 68.165 68.868 0.044 0.000 0.994 99 T HN 0.187 nan 8.240 nan 0.000 0.555 100 M N 3.365 122.989 119.600 0.038 0.000 2.319 100 M HA 0.177 4.658 4.480 0.001 0.000 0.343 100 M C 0.940 177.311 176.300 0.118 0.000 1.364 100 M CA -1.990 53.270 55.300 -0.067 0.000 1.292 100 M CB 0.657 33.129 32.600 -0.213 0.000 1.432 100 M HN 0.073 nan 8.290 nan 0.000 0.448 101 D N 2.019 122.461 120.400 0.070 0.000 2.277 101 D HA -0.005 4.635 4.640 0.001 0.000 0.208 101 D C -0.144 176.271 176.300 0.191 0.000 0.962 101 D CA 0.580 54.663 54.000 0.139 0.000 0.865 101 D CB 0.223 41.079 40.800 0.093 0.000 0.939 101 D HN 0.309 nan 8.370 nan 0.000 0.510 102 V N 0.146 120.163 119.914 0.171 0.000 2.686 102 V HA 0.397 4.518 4.120 0.001 0.000 0.306 102 V C -1.335 174.870 176.094 0.184 0.000 1.065 102 V CA -1.051 61.365 62.300 0.193 0.000 0.894 102 V CB 1.807 33.659 31.823 0.048 0.000 1.004 102 V HN 0.013 nan 8.190 nan 0.000 0.424 103 W N 1.602 122.883 121.300 -0.030 0.000 2.706 103 W HA 0.784 5.445 4.660 0.001 0.000 0.346 103 W C 0.673 177.218 176.519 0.043 0.000 1.071 103 W CA -0.608 56.721 57.345 -0.026 0.000 1.206 103 W CB 1.635 31.027 29.460 -0.113 0.000 1.413 103 W HN 0.794 nan 8.180 nan 0.000 0.542 104 G N 0.370 109.355 108.800 0.310 0.000 2.562 104 G HA2 0.255 4.216 3.960 0.001 0.000 0.275 104 G HA3 0.255 4.216 3.960 0.001 0.000 0.275 104 G C 0.623 175.756 174.900 0.389 0.000 1.196 104 G CA -0.449 44.810 45.100 0.266 0.000 0.908 104 G HN 0.650 nan 8.290 nan 0.000 0.524 105 Q N -0.456 119.511 119.800 0.279 0.000 2.291 105 Q HA 0.234 4.575 4.340 0.001 0.000 0.206 105 Q C 1.068 177.263 176.000 0.325 0.000 0.976 105 Q CA 0.718 56.686 55.803 0.274 0.000 0.875 105 Q CB -0.264 28.570 28.738 0.160 0.000 0.927 105 Q HN 1.538 nan 8.270 nan 0.000 0.450 106 G N 1.095 110.045 108.800 0.249 0.000 2.692 106 G HA2 -0.088 3.872 3.960 0.001 0.000 0.686 106 G HA3 -0.088 3.872 3.960 0.001 0.000 0.686 106 G C -1.263 173.595 174.900 -0.069 0.000 1.243 106 G CA -0.270 44.752 45.100 -0.129 0.000 0.782 106 G HN 0.279 nan 8.290 nan 0.000 0.625 107 I N 1.430 121.966 120.570 -0.057 0.000 2.498 107 I HA 0.630 4.801 4.170 0.001 0.000 0.290 107 I C 0.386 176.528 176.117 0.041 0.000 1.032 107 I CA -0.448 60.872 61.300 0.033 0.000 1.073 107 I CB 1.781 39.842 38.000 0.101 0.000 1.251 107 I HN 0.628 nan 8.210 nan 0.000 0.426 108 T N 6.838 121.413 114.554 0.035 0.000 2.780 108 T HA 0.479 4.830 4.350 0.001 0.000 0.294 108 T C -0.174 174.585 174.700 0.099 0.000 0.949 108 T CA -0.273 61.865 62.100 0.064 0.000 1.074 108 T CB 1.117 70.009 68.868 0.040 0.000 0.910 108 T HN 0.337 nan 8.240 nan 0.000 0.501 109 V N 4.087 124.100 119.914 0.164 0.000 2.487 109 V HA 0.454 4.575 4.120 0.001 0.000 0.298 109 V C 0.201 176.388 176.094 0.154 0.000 1.028 109 V CA -0.781 61.594 62.300 0.125 0.000 0.860 109 V CB 2.086 33.938 31.823 0.047 0.000 0.991 109 V HN 0.925 nan 8.190 nan 0.000 0.427 110 T N 6.025 120.663 114.554 0.140 0.000 2.797 110 T HA 0.668 5.019 4.350 0.001 0.000 0.279 110 T C -0.490 174.300 174.700 0.151 0.000 0.991 110 T CA -0.197 62.009 62.100 0.176 0.000 0.979 110 T CB 1.164 70.182 68.868 0.250 0.000 0.943 110 T HN 0.310 nan 8.240 nan 0.000 0.444 111 I N 3.003 123.641 120.570 0.114 0.000 2.328 111 I HA 0.558 4.729 4.170 0.001 0.000 0.287 111 I C 0.217 176.352 176.117 0.029 0.000 1.012 111 I CA 0.037 61.375 61.300 0.062 0.000 1.195 111 I CB 1.358 39.379 38.000 0.035 0.000 1.350 111 I HN 0.539 nan 8.210 nan 0.000 0.464 112 S N 2.806 118.505 115.700 -0.001 0.000 2.537 112 S HA 0.465 4.936 4.470 0.001 0.000 0.270 112 S C 0.542 175.018 174.600 -0.206 0.000 1.142 112 S CA -0.130 57.984 58.200 -0.144 0.000 0.870 112 S CB 1.370 64.416 63.200 -0.258 0.000 1.112 112 S HN 0.581 nan 8.310 nan 0.000 0.466 113 S N 1.294 116.850 115.700 -0.240 0.000 2.556 113 S HA 0.163 4.633 4.470 0.001 0.000 0.216 113 S C 0.888 175.323 174.600 -0.276 0.000 0.970 113 S CA 0.394 58.475 58.200 -0.198 0.000 0.912 113 S CB -0.655 62.462 63.200 -0.138 0.000 0.790 113 S HN 1.033 nan 8.310 nan 0.000 0.504 114 T N 0.613 114.868 114.554 -0.499 0.000 2.899 114 T HA 0.535 4.885 4.350 0.001 0.000 0.295 114 T C 0.168 174.603 174.700 -0.443 0.000 1.033 114 T CA -0.480 61.304 62.100 -0.527 0.000 1.084 114 T CB 1.073 69.505 68.868 -0.727 0.000 0.979 114 T HN 0.119 nan 8.240 nan 0.000 0.532 115 S N 0.918 116.516 115.700 -0.170 0.000 2.713 115 S HA 0.463 4.934 4.470 0.001 0.000 0.283 115 S C 0.403 175.108 174.600 0.175 0.000 1.161 115 S CA -0.901 57.307 58.200 0.014 0.000 0.999 115 S CB 0.849 64.063 63.200 0.023 0.000 1.039 115 S HN 0.903 nan 8.310 nan 0.000 0.548 116 T N 2.572 117.280 114.554 0.256 0.000 2.946 116 T HA 0.145 4.496 4.350 0.001 0.000 0.312 116 T C 0.022 174.886 174.700 0.273 0.000 1.066 116 T CA 0.581 62.876 62.100 0.325 0.000 1.138 116 T CB -0.152 68.838 68.868 0.204 0.000 1.014 116 T HN 0.503 nan 8.240 nan 0.000 0.544 117 K N 1.270 121.886 120.400 0.359 0.000 2.575 117 K HA 0.443 4.763 4.320 0.001 0.000 0.255 117 K C -0.088 176.669 176.600 0.261 0.000 0.953 117 K CA -0.620 55.820 56.287 0.255 0.000 0.840 117 K CB 1.210 33.821 32.500 0.185 0.000 1.303 117 K HN 0.769 nan 8.250 nan 0.000 0.438 118 G N 3.930 112.853 108.800 0.205 0.000 2.527 118 G HA2 0.342 4.303 3.960 0.001 0.000 0.248 118 G HA3 0.342 4.303 3.960 0.001 0.000 0.248 118 G C -2.368 172.536 174.900 0.008 0.000 1.231 118 G CA -0.884 44.295 45.100 0.132 0.000 0.838 118 G HN 0.430 nan 8.290 nan 0.000 0.570 119 P HA 0.268 nan 4.420 nan 0.000 0.278 119 P C -0.516 176.708 177.300 -0.126 0.000 1.266 119 P CA -0.426 62.640 63.100 -0.055 0.000 0.807 119 P CB 1.480 33.104 31.700 -0.127 0.000 1.094 120 S N -0.237 115.338 115.700 -0.210 0.000 2.475 120 S HA 0.420 4.891 4.470 0.001 0.000 0.298 120 S C -0.196 173.984 174.600 -0.701 0.000 1.119 120 S CA -0.625 57.310 58.200 -0.443 0.000 1.085 120 S CB 0.968 63.880 63.200 -0.481 0.000 1.028 120 S HN 0.197 nan 8.310 nan 0.000 0.489 121 V N 4.024 123.539 119.914 -0.666 0.000 2.417 121 V HA 0.531 4.652 4.120 0.001 0.000 0.291 121 V C -0.929 174.863 176.094 -0.504 0.000 1.024 121 V CA -0.502 61.503 62.300 -0.491 0.000 0.861 121 V CB 0.478 32.152 31.823 -0.248 0.000 0.985 121 V HN 0.804 nan 8.190 nan 0.000 0.436 122 F N 5.740 125.708 119.950 0.030 0.000 2.546 122 F HA 0.603 5.131 4.527 0.001 0.000 0.320 122 F C -2.128 173.705 175.800 0.054 0.000 1.076 122 F CA -2.646 55.377 58.000 0.038 0.000 0.928 122 F CB 2.595 41.619 39.000 0.040 0.000 1.189 122 F HN 0.304 nan 8.300 nan 0.000 0.465 123 P HA 0.236 nan 4.420 nan 0.000 0.277 123 P C -1.160 176.247 177.300 0.177 0.000 1.240 123 P CA -0.190 63.025 63.100 0.191 0.000 0.798 123 P CB 1.633 33.428 31.700 0.158 0.000 0.979 124 L N 1.985 123.313 121.223 0.174 0.000 2.345 124 L HA 0.646 4.987 4.340 0.001 0.000 0.274 124 L C -0.054 176.875 176.870 0.099 0.000 0.999 124 L CA -0.618 54.301 54.840 0.132 0.000 0.849 124 L CB 1.567 43.714 42.059 0.145 0.000 1.220 124 L HN 0.418 nan 8.230 nan 0.000 0.422 125 A N 5.112 127.973 122.820 0.068 0.000 2.385 125 A HA 0.791 5.111 4.320 0.001 0.000 0.290 125 A C -2.495 175.104 177.584 0.025 0.000 1.094 125 A CA -1.169 50.893 52.037 0.042 0.000 0.729 125 A CB 0.990 20.020 19.000 0.051 0.000 1.194 125 A HN 0.446 nan 8.150 nan 0.000 0.442 126 P HA 0.052 nan 4.420 nan 0.000 0.267 126 P C 1.169 178.473 177.300 0.006 0.000 1.205 126 P CA -0.173 62.931 63.100 0.005 0.000 0.765 126 P CB 0.849 32.546 31.700 -0.004 0.000 0.828 127 C N 2.313 121.616 119.300 0.005 0.000 2.398 127 C HA -0.089 4.372 4.460 0.001 0.000 0.279 127 C C 1.522 176.515 174.990 0.004 0.000 1.250 127 C CA 1.771 60.792 59.018 0.005 0.000 1.786 127 C CB -0.936 26.805 27.740 0.002 0.000 2.018 127 C HN 0.803 nan 8.230 nan 0.000 0.494 136 A N 1.075 123.863 122.820 -0.054 0.000 2.311 136 A HA 0.996 5.316 4.320 0.001 0.000 0.334 136 A C -0.158 177.361 177.584 -0.108 0.000 1.139 136 A CA -0.311 51.683 52.037 -0.072 0.000 0.830 136 A CB 1.287 20.240 19.000 -0.079 0.000 1.234 136 A HN 1.524 nan 8.150 nan 0.000 0.483 137 A N 0.830 123.587 122.820 -0.104 0.000 2.449 137 A HA 0.768 5.089 4.320 0.001 0.000 0.302 137 A C -0.754 176.752 177.584 -0.129 0.000 1.048 137 A CA -0.434 51.529 52.037 -0.123 0.000 0.708 137 A CB 0.897 19.866 19.000 -0.051 0.000 1.274 137 A HN 1.840 nan 8.150 nan 0.000 0.410 138 L N -0.563 120.547 121.223 -0.188 0.000 2.479 138 L HA 1.079 5.420 4.340 0.001 0.000 0.255 138 L C -0.065 176.763 176.870 -0.070 0.000 1.026 138 L CA -0.614 54.153 54.840 -0.122 0.000 0.842 138 L CB 1.759 43.706 42.059 -0.187 0.000 1.444 138 L HN 1.311 nan 8.230 nan 0.000 0.409 139 G N -0.704 108.190 108.800 0.156 0.000 2.489 139 G HA2 0.551 4.511 3.960 0.001 0.000 0.305 139 G HA3 0.551 4.511 3.960 0.001 0.000 0.305 139 G C -2.115 173.078 174.900 0.488 0.000 1.311 139 G CA -0.491 44.859 45.100 0.417 0.000 0.813 139 G HN 0.776 nan 8.290 nan 0.000 0.480 140 c N -0.480 118.389 118.600 0.449 0.000 2.498 140 c HA 0.723 5.294 4.570 0.001 0.000 0.316 140 c C -0.574 173.625 174.090 0.182 0.000 1.209 140 c CA -0.542 55.915 56.329 0.214 0.000 1.518 140 c CB 0.848 43.358 42.510 0.001 0.000 2.147 140 c HN 0.765 nan 8.230 nan 0.000 0.483 141 L N 4.479 125.795 121.223 0.155 0.000 2.276 141 L HA 0.620 4.960 4.340 0.001 0.000 0.286 141 L C -0.532 176.381 176.870 0.071 0.000 1.024 141 L CA 0.171 55.106 54.840 0.159 0.000 0.826 141 L CB 1.065 43.266 42.059 0.237 0.000 1.211 141 L HN 0.511 nan 8.230 nan 0.000 0.422 142 V N 6.007 125.964 119.914 0.073 0.000 2.284 142 V HA 0.340 4.461 4.120 0.001 0.000 0.260 142 V C 0.335 176.513 176.094 0.140 0.000 1.084 142 V CA -0.520 61.789 62.300 0.014 0.000 0.894 142 V CB 0.304 32.113 31.823 -0.024 0.000 1.119 142 V HN 0.719 nan 8.190 nan 0.000 0.484 143 K N 2.965 123.397 120.400 0.054 0.000 2.123 143 K HA 0.353 4.674 4.320 0.001 0.000 0.259 143 K C -0.419 176.257 176.600 0.125 0.000 0.960 143 K CA -0.530 55.837 56.287 0.133 0.000 0.872 143 K CB 0.838 33.460 32.500 0.203 0.000 1.079 143 K HN 0.620 nan 8.250 nan 0.000 0.440 144 D N 2.132 122.596 120.400 0.107 0.000 2.828 144 D HA -0.222 4.419 4.640 0.001 0.000 0.241 144 D C -1.054 175.305 176.300 0.099 0.000 1.142 144 D CA 1.206 55.243 54.000 0.062 0.000 0.755 144 D CB -1.464 39.378 40.800 0.070 0.000 1.014 144 D HN 0.495 nan 8.370 nan 0.000 0.420 145 Y N -1.536 118.787 120.300 0.039 0.000 2.621 145 Y HA 0.829 5.380 4.550 0.001 0.000 0.334 145 Y C -0.755 175.284 175.900 0.232 0.000 1.074 145 Y CA -1.753 56.321 58.100 -0.044 0.000 1.149 145 Y CB 1.517 39.724 38.460 -0.422 0.000 1.302 145 Y HN -0.029 nan 8.280 nan 0.000 0.501 146 F N 2.151 122.248 119.950 0.245 0.000 2.680 146 F HA 0.535 5.062 4.527 0.001 0.000 0.315 146 F C -3.044 173.043 175.800 0.479 0.000 1.099 146 F CA -1.706 56.502 58.000 0.346 0.000 1.033 146 F CB 2.108 41.203 39.000 0.159 0.000 1.285 146 F HN 0.470 nan 8.300 nan 0.000 0.457 147 P HA 0.270 nan 4.420 nan 0.000 0.332 147 P C -0.957 176.303 177.300 -0.066 0.000 1.298 147 P CA -0.198 62.447 63.100 -0.759 0.000 0.755 147 P CB 1.211 32.370 31.700 -0.901 0.000 1.465 148 E N 0.126 120.125 120.200 -0.335 0.000 2.374 148 E HA 0.268 4.619 4.350 0.001 0.000 0.260 148 E C -1.715 174.824 176.600 -0.102 0.000 1.101 148 E CA -0.959 55.291 56.400 -0.249 0.000 0.907 148 E CB -0.166 29.230 29.700 -0.505 0.000 1.014 148 E HN 0.434 nan 8.360 nan 0.000 0.427 149 P HA 0.393 nan 4.420 nan 0.000 0.293 149 P C -1.155 176.141 177.300 -0.008 0.000 1.305 149 P CA -0.633 62.443 63.100 -0.041 0.000 0.874 149 P CB 1.622 33.285 31.700 -0.062 0.000 1.288 150 V N -0.385 119.466 119.914 -0.104 0.000 2.876 150 V HA 0.609 4.729 4.120 0.001 0.000 0.312 150 V C -0.587 175.423 176.094 -0.140 0.000 1.085 150 V CA -0.432 61.748 62.300 -0.200 0.000 0.945 150 V CB 1.998 33.443 31.823 -0.630 0.000 1.017 150 V HN 0.912 nan 8.190 nan 0.000 0.428 151 T N 3.196 117.676 114.554 -0.122 0.000 2.867 151 T HA 0.811 5.162 4.350 0.001 0.000 0.282 151 T C -0.886 173.744 174.700 -0.116 0.000 1.000 151 T CA -0.605 61.439 62.100 -0.093 0.000 1.042 151 T CB 1.463 70.285 68.868 -0.076 0.000 0.973 151 T HN 0.745 nan 8.240 nan 0.000 0.465 152 V N 3.181 123.038 119.914 -0.094 0.000 2.569 152 V HA 0.722 4.843 4.120 0.001 0.000 0.301 152 V C -0.093 175.933 176.094 -0.115 0.000 1.044 152 V CA -0.748 61.469 62.300 -0.138 0.000 0.874 152 V CB 1.659 33.416 31.823 -0.110 0.000 1.002 152 V HN 1.311 nan 8.190 nan 0.000 0.424 153 S N 2.741 118.324 115.700 -0.195 0.000 2.667 153 S HA 0.852 5.322 4.470 0.001 0.000 0.292 153 S C -1.782 172.663 174.600 -0.258 0.000 1.126 153 S CA -0.820 57.322 58.200 -0.096 0.000 0.881 153 S CB 2.052 65.230 63.200 -0.036 0.000 1.132 153 S HN 0.507 nan 8.310 nan 0.000 0.492 154 W N 0.857 122.166 121.300 0.014 0.000 2.656 154 W HA 0.555 5.215 4.660 0.001 0.000 0.327 154 W C -0.335 176.198 176.519 0.023 0.000 1.041 154 W CA -0.200 57.166 57.345 0.036 0.000 1.229 154 W CB 0.918 30.416 29.460 0.063 0.000 1.397 154 W HN 0.837 nan 8.180 nan 0.000 0.479 155 N N 2.050 120.880 118.700 0.217 0.000 2.714 155 N HA -0.235 4.506 4.740 0.001 0.000 0.253 155 N C 0.346 175.891 175.510 0.060 0.000 1.024 155 N CA 1.498 54.617 53.050 0.114 0.000 0.726 155 N CB -1.714 36.839 38.487 0.111 0.000 0.908 155 N HN 0.556 nan 8.380 nan 0.000 0.542 156 S N -2.739 112.975 115.700 0.023 0.000 3.319 156 S HA -0.208 4.262 4.470 0.001 0.000 0.319 156 S C 1.405 176.014 174.600 0.015 0.000 1.236 156 S CA 2.197 60.397 58.200 0.001 0.000 0.964 156 S CB -1.348 61.849 63.200 -0.004 0.000 1.040 156 S HN 1.706 nan 8.310 nan 0.000 0.620 157 G N -1.013 107.814 108.800 0.046 0.000 2.211 157 G HA2 0.020 3.981 3.960 0.001 0.000 0.201 157 G HA3 0.020 3.981 3.960 0.001 0.000 0.201 157 G C 0.739 175.671 174.900 0.054 0.000 0.997 157 G CA 0.825 45.955 45.100 0.049 0.000 0.652 157 G HN 1.425 nan 8.290 nan 0.000 0.500 158 A N -0.633 122.221 122.820 0.056 0.000 1.929 158 A HA 0.567 4.888 4.320 0.001 0.000 0.216 158 A C 1.218 178.836 177.584 0.055 0.000 1.176 158 A CA 1.626 53.689 52.037 0.042 0.000 0.628 158 A CB -0.018 18.998 19.000 0.027 0.000 0.816 158 A HN 1.232 nan 8.150 nan 0.000 0.444 159 L N 1.118 122.402 121.223 0.101 0.000 2.265 159 L HA 0.451 4.792 4.340 0.001 0.000 0.288 159 L C 0.937 177.864 176.870 0.095 0.000 1.058 159 L CA 1.077 55.977 54.840 0.100 0.000 0.809 159 L CB 1.240 43.393 42.059 0.157 0.000 1.179 159 L HN 0.353 nan 8.230 nan 0.000 0.429 160 T N -0.725 113.847 114.554 0.030 0.000 3.057 160 T HA 0.158 4.508 4.350 0.001 0.000 0.254 160 T C 0.850 175.514 174.700 -0.059 0.000 0.965 160 T CA 0.428 62.532 62.100 0.007 0.000 0.978 160 T CB -0.276 68.597 68.868 0.009 0.000 1.169 160 T HN 0.496 nan 8.240 nan 0.000 0.489 161 S N 0.826 116.491 115.700 -0.058 0.000 2.563 161 S HA 0.405 4.875 4.470 0.001 0.000 0.284 161 S C 1.747 176.255 174.600 -0.153 0.000 1.331 161 S CA 0.839 58.985 58.200 -0.090 0.000 1.047 161 S CB -0.433 62.733 63.200 -0.056 0.000 0.859 161 S HN 1.523 nan 8.310 nan 0.000 0.514 162 G N 2.347 111.025 108.800 -0.204 0.000 2.186 162 G HA2 -0.228 3.733 3.960 0.001 0.000 0.266 162 G HA3 -0.228 3.733 3.960 0.001 0.000 0.266 162 G C 0.148 174.801 174.900 -0.412 0.000 0.982 162 G CA 0.470 45.403 45.100 -0.279 0.000 0.670 162 G HN 0.983 nan 8.290 nan 0.000 0.533 163 V N 0.102 119.772 119.914 -0.407 0.000 2.509 163 V HA 0.569 4.689 4.120 0.001 0.000 0.284 163 V C 0.192 176.012 176.094 -0.457 0.000 1.047 163 V CA -0.421 61.653 62.300 -0.377 0.000 0.952 163 V CB 1.462 33.177 31.823 -0.180 0.000 0.988 163 V HN 0.413 nan 8.190 nan 0.000 0.469 164 H N 1.396 120.390 119.070 -0.127 0.000 3.013 164 H HA 0.400 4.957 4.556 0.001 0.000 0.326 164 H C -0.526 174.646 175.328 -0.260 0.000 0.973 164 H CA -0.439 55.437 56.048 -0.287 0.000 1.369 164 H CB 1.475 30.966 29.762 -0.452 0.000 1.598 164 H HN 0.615 nan 8.280 nan 0.000 0.518 165 T N 4.667 119.178 114.554 -0.073 0.000 2.743 165 T HA 0.232 4.583 4.350 0.001 0.000 0.292 165 T C -0.192 174.463 174.700 -0.076 0.000 0.972 165 T CA -0.546 61.586 62.100 0.052 0.000 0.967 165 T CB -0.009 68.918 68.868 0.098 0.000 0.926 165 T HN 0.208 nan 8.240 nan 0.000 0.459 166 F N 4.804 124.831 119.950 0.127 0.000 2.382 166 F HA 0.369 4.897 4.527 0.001 0.000 0.331 166 F C -1.357 174.495 175.800 0.085 0.000 1.121 166 F CA -2.354 55.701 58.000 0.092 0.000 1.183 166 F CB 0.139 39.188 39.000 0.081 0.000 1.207 166 F HN 0.333 nan 8.300 nan 0.000 0.555 167 P HA 0.141 nan 4.420 nan 0.000 0.268 167 P C -0.851 176.566 177.300 0.196 0.000 1.205 167 P CA -0.283 62.918 63.100 0.168 0.000 0.771 167 P CB 0.629 32.409 31.700 0.133 0.000 0.858 168 A N 2.932 125.854 122.820 0.171 0.000 2.366 168 A HA 0.448 4.769 4.320 0.001 0.000 0.249 168 A C 0.379 178.086 177.584 0.206 0.000 1.084 168 A CA -0.369 51.789 52.037 0.202 0.000 0.794 168 A CB 0.056 19.175 19.000 0.199 0.000 1.034 168 A HN 0.478 nan 8.150 nan 0.000 0.491 169 V N 0.264 120.297 119.914 0.198 0.000 2.581 169 V HA 0.631 4.752 4.120 0.001 0.000 0.303 169 V C -0.097 176.086 176.094 0.149 0.000 1.041 169 V CA -0.923 61.471 62.300 0.156 0.000 0.907 169 V CB 1.443 33.318 31.823 0.088 0.000 0.994 169 V HN 0.818 nan 8.190 nan 0.000 0.442 170 L N 3.911 125.174 121.223 0.065 0.000 2.261 170 L HA 0.441 4.782 4.340 0.001 0.000 0.289 170 L C 0.427 177.230 176.870 -0.113 0.000 1.059 170 L CA -0.166 54.573 54.840 -0.169 0.000 0.816 170 L CB 1.057 42.990 42.059 -0.210 0.000 1.191 170 L HN 0.891 nan 8.230 nan 0.000 0.431 171 Q N 1.499 121.224 119.800 -0.126 0.000 2.382 171 Q HA 0.057 4.397 4.340 0.001 0.000 0.229 171 Q C 1.312 177.258 176.000 -0.090 0.000 1.006 171 Q CA 0.185 55.941 55.803 -0.078 0.000 0.916 171 Q CB 0.909 29.612 28.738 -0.059 0.000 1.235 171 Q HN 0.781 nan 8.270 nan 0.000 0.512 172 S N -0.567 115.097 115.700 -0.061 0.000 2.469 172 S HA -0.160 4.311 4.470 0.001 0.000 0.238 172 S C 1.664 176.219 174.600 -0.075 0.000 0.998 172 S CA 1.209 59.374 58.200 -0.059 0.000 0.957 172 S CB -0.314 62.862 63.200 -0.040 0.000 0.764 172 S HN 0.654 nan 8.310 nan 0.000 0.514 173 S N 0.313 115.964 115.700 -0.082 0.000 2.561 173 S HA 0.398 4.869 4.470 0.001 0.000 0.225 173 S C 1.671 176.185 174.600 -0.143 0.000 0.977 173 S CA 0.490 58.635 58.200 -0.092 0.000 0.926 173 S CB -0.720 62.438 63.200 -0.070 0.000 0.769 173 S HN 1.500 nan 8.310 nan 0.000 0.533 174 G N 0.474 109.170 108.800 -0.173 0.000 2.157 174 G HA2 -0.202 3.759 3.960 0.001 0.000 0.248 174 G HA3 -0.202 3.759 3.960 0.001 0.000 0.248 174 G C -0.141 174.576 174.900 -0.306 0.000 0.979 174 G CA 0.295 45.242 45.100 -0.254 0.000 0.650 174 G HN 0.533 nan 8.290 nan 0.000 0.529 175 L N -0.602 120.491 121.223 -0.217 0.000 2.334 175 L HA 0.743 5.084 4.340 0.001 0.000 0.270 175 L C 0.399 177.119 176.870 -0.249 0.000 1.018 175 L CA -1.598 53.159 54.840 -0.138 0.000 0.811 175 L CB 1.081 43.099 42.059 -0.068 0.000 1.271 175 L HN 0.053 nan 8.230 nan 0.000 0.443 176 Y N 0.011 120.145 120.300 -0.277 0.000 2.403 176 Y HA 0.529 5.080 4.550 0.001 0.000 0.323 176 Y C 0.449 176.048 175.900 -0.502 0.000 1.226 176 Y CA -0.160 57.646 58.100 -0.490 0.000 1.235 176 Y CB 1.903 39.810 38.460 -0.921 0.000 1.248 176 Y HN 0.463 nan 8.280 nan 0.000 0.489 177 S N 2.106 117.791 115.700 -0.025 0.000 2.533 177 S HA 0.771 5.242 4.470 0.001 0.000 0.271 177 S C -1.956 172.771 174.600 0.211 0.000 1.143 177 S CA -0.646 57.625 58.200 0.119 0.000 0.891 177 S CB 0.566 63.821 63.200 0.091 0.000 1.105 177 S HN 0.626 nan 8.310 nan 0.000 0.468 178 L N 1.492 122.882 121.223 0.279 0.000 2.491 178 L HA 1.022 5.363 4.340 0.001 0.000 0.254 178 L C -0.698 176.299 176.870 0.212 0.000 1.048 178 L CA -0.560 54.427 54.840 0.245 0.000 0.855 178 L CB 1.440 43.667 42.059 0.280 0.000 1.466 178 L HN 0.672 nan 8.230 nan 0.000 0.409 179 S N -0.211 115.636 115.700 0.244 0.000 2.568 179 S HA 0.892 5.363 4.470 0.001 0.000 0.293 179 S C -0.691 174.164 174.600 0.424 0.000 1.089 179 S CA -0.353 58.004 58.200 0.261 0.000 0.945 179 S CB 1.569 64.860 63.200 0.151 0.000 1.077 179 S HN 1.135 nan 8.310 nan 0.000 0.485 180 S N 0.897 116.842 115.700 0.409 0.000 2.557 180 S HA 0.769 5.240 4.470 0.001 0.000 0.291 180 S C -0.749 174.197 174.600 0.578 0.000 1.116 180 S CA -0.354 58.147 58.200 0.502 0.000 0.992 180 S CB 0.818 64.298 63.200 0.467 0.000 1.028 180 S HN 1.776 nan 8.310 nan 0.000 0.484 181 V N 2.070 122.242 119.914 0.430 0.000 3.078 181 V HA 0.980 5.100 4.120 0.001 0.000 0.311 181 V C -0.993 174.980 176.094 -0.202 0.000 1.138 181 V CA -0.713 61.690 62.300 0.172 0.000 1.007 181 V CB 1.544 33.513 31.823 0.243 0.000 1.045 181 V HN 0.730 nan 8.190 nan 0.000 0.432 182 V N 1.559 121.189 119.914 -0.473 0.000 2.709 182 V HA 0.723 4.844 4.120 0.001 0.000 0.308 182 V C -0.193 175.670 176.094 -0.385 0.000 1.062 182 V CA 0.197 62.148 62.300 -0.582 0.000 0.901 182 V CB 2.385 33.606 31.823 -1.003 0.000 1.003 182 V HN 1.199 nan 8.190 nan 0.000 0.425 183 T N 6.191 120.580 114.554 -0.275 0.000 2.771 183 T HA 0.676 5.027 4.350 0.001 0.000 0.281 183 T C -0.443 174.147 174.700 -0.184 0.000 0.982 183 T CA -0.174 61.817 62.100 -0.182 0.000 0.978 183 T CB 1.162 69.973 68.868 -0.094 0.000 0.930 183 T HN 1.007 nan 8.240 nan 0.000 0.447 184 V N 2.518 122.329 119.914 -0.173 0.000 3.126 184 V HA 0.637 4.758 4.120 0.001 0.000 0.314 184 V C -2.612 173.443 176.094 -0.066 0.000 1.138 184 V CA -2.787 59.443 62.300 -0.117 0.000 1.034 184 V CB 1.766 33.500 31.823 -0.149 0.000 1.075 184 V HN 0.401 nan 8.190 nan 0.000 0.442 185 P HA 0.092 nan 4.420 nan 0.000 0.252 185 P C 1.113 178.407 177.300 -0.009 0.000 1.265 185 P CA 1.416 64.508 63.100 -0.014 0.000 0.775 185 P CB 0.290 31.990 31.700 -0.000 0.000 1.128 186 S N -1.569 114.120 115.700 -0.018 0.000 1.706 186 S HA -0.321 4.149 4.470 0.001 0.000 0.229 186 S C 2.014 176.623 174.600 0.015 0.000 0.861 186 S CA 2.102 60.296 58.200 -0.010 0.000 1.488 186 S CB -2.053 61.142 63.200 -0.010 0.000 1.943 186 S HN 0.248 nan 8.310 nan 0.000 0.533 187 S N 0.730 116.440 115.700 0.017 0.000 2.372 187 S HA -0.166 4.305 4.470 0.001 0.000 0.227 187 S C 1.718 176.344 174.600 0.045 0.000 1.044 187 S CA 1.881 60.096 58.200 0.025 0.000 1.050 187 S CB -0.648 62.563 63.200 0.019 0.000 0.901 187 S HN 0.883 nan 8.310 nan 0.000 0.447 188 S N 0.570 116.306 115.700 0.062 0.000 2.641 188 S HA 0.130 4.601 4.470 0.001 0.000 0.239 188 S C 1.324 176.036 174.600 0.187 0.000 0.972 188 S CA 0.128 58.394 58.200 0.110 0.000 0.954 188 S CB -0.596 62.688 63.200 0.141 0.000 0.767 188 S HN 0.408 nan 8.310 nan 0.000 0.539 189 L N -0.110 121.192 121.223 0.132 0.000 2.313 189 L HA 0.143 4.484 4.340 0.001 0.000 0.214 189 L C 2.514 179.467 176.870 0.138 0.000 1.119 189 L CA 1.026 55.961 54.840 0.159 0.000 0.809 189 L CB -0.426 41.674 42.059 0.068 0.000 0.933 189 L HN 0.466 nan 8.230 nan 0.000 0.449 190 G N -0.943 107.909 108.800 0.086 0.000 2.709 190 G HA2 -0.097 3.864 3.960 0.001 0.000 0.208 190 G HA3 -0.097 3.864 3.960 0.001 0.000 0.208 190 G C 1.634 176.559 174.900 0.041 0.000 1.129 190 G CA 0.811 45.946 45.100 0.058 0.000 0.793 190 G HN 0.353 nan 8.290 nan 0.000 0.524 191 T N -1.336 113.242 114.554 0.040 0.000 2.706 191 T HA 0.054 4.405 4.350 0.001 0.000 0.255 191 T C 1.281 175.963 174.700 -0.031 0.000 1.048 191 T CA 0.687 62.793 62.100 0.010 0.000 1.153 191 T CB -0.258 68.618 68.868 0.012 0.000 0.865 191 T HN 0.261 nan 8.240 nan 0.000 0.414 192 Q N 2.085 121.844 119.800 -0.067 0.000 2.227 192 Q HA 0.430 4.770 4.340 0.001 0.000 0.245 192 Q C -0.653 175.090 176.000 -0.429 0.000 0.926 192 Q CA -0.731 54.921 55.803 -0.252 0.000 0.895 192 Q CB 1.327 29.857 28.738 -0.346 0.000 1.230 192 Q HN 0.618 nan 8.270 nan 0.000 0.450 193 T N -0.072 114.222 114.554 -0.433 0.000 2.907 193 T HA 0.482 4.833 4.350 0.001 0.000 0.284 193 T C -0.966 173.412 174.700 -0.537 0.000 1.004 193 T CA -0.446 61.465 62.100 -0.315 0.000 1.063 193 T CB 0.541 69.345 68.868 -0.106 0.000 0.992 193 T HN 0.436 nan 8.240 nan 0.000 0.483 194 Y N 1.074 121.450 120.300 0.128 0.000 2.326 194 Y HA 0.533 5.084 4.550 0.001 0.000 0.329 194 Y C 0.601 176.687 175.900 0.311 0.000 0.973 194 Y CA -0.918 57.327 58.100 0.241 0.000 1.162 194 Y CB 2.027 40.610 38.460 0.205 0.000 1.147 194 Y HN 0.981 nan 8.280 nan 0.000 0.456 195 T N -0.205 114.587 114.554 0.397 0.000 2.841 195 T HA 0.561 4.912 4.350 0.001 0.000 0.285 195 T C -0.325 174.334 174.700 -0.069 0.000 0.991 195 T CA -0.874 61.322 62.100 0.160 0.000 0.966 195 T CB 0.202 69.103 68.868 0.055 0.000 0.962 195 T HN 0.816 nan 8.240 nan 0.000 0.438 196 c N 3.159 121.460 118.600 -0.498 0.000 2.401 196 c HA 0.741 5.311 4.570 0.001 0.000 0.365 196 c C -0.027 173.755 174.090 -0.513 0.000 1.250 196 c CA -0.926 54.767 56.329 -1.061 0.000 2.131 196 c CB -0.981 40.568 42.510 -1.603 0.000 2.445 196 c HN 0.941 nan 8.230 nan 0.000 0.550 197 N N 1.686 120.120 118.700 -0.443 0.000 2.444 197 N HA 0.593 5.334 4.740 0.001 0.000 0.262 197 N C -1.023 174.339 175.510 -0.247 0.000 0.974 197 N CA -0.431 52.466 53.050 -0.255 0.000 0.933 197 N CB 1.748 40.134 38.487 -0.169 0.000 1.137 197 N HN 0.657 nan 8.380 nan 0.000 0.498 198 V N 2.077 121.868 119.914 -0.205 0.000 2.495 198 V HA 0.428 4.549 4.120 0.001 0.000 0.298 198 V C -0.339 175.672 176.094 -0.138 0.000 1.031 198 V CA -0.861 61.326 62.300 -0.189 0.000 0.871 198 V CB 1.574 33.273 31.823 -0.205 0.000 0.988 198 V HN 0.755 nan 8.190 nan 0.000 0.432 199 N N 1.964 120.589 118.700 -0.124 0.000 2.461 199 N HA 0.326 5.067 4.740 0.001 0.000 0.284 199 N C -1.090 174.388 175.510 -0.055 0.000 1.049 199 N CA -0.547 52.454 53.050 -0.082 0.000 0.889 199 N CB 0.991 39.432 38.487 -0.078 0.000 1.365 199 N HN 0.926 nan 8.380 nan 0.000 0.499 200 H N 4.783 123.760 119.070 -0.156 0.000 2.643 200 H HA 0.165 4.722 4.556 0.001 0.000 0.259 200 H C 0.427 175.701 175.328 -0.090 0.000 1.298 200 H CA -0.658 55.294 56.048 -0.159 0.000 1.301 200 H CB 0.685 30.349 29.762 -0.163 0.000 1.422 200 H HN 0.538 nan 8.280 nan 0.000 0.521 201 K N 2.956 123.224 120.400 -0.220 0.000 2.059 201 K HA -0.123 4.197 4.320 0.001 0.000 0.212 201 K C -0.916 175.515 176.600 -0.281 0.000 1.050 201 K CA 1.038 57.204 56.287 -0.201 0.000 0.927 201 K CB -1.302 31.109 32.500 -0.149 0.000 0.714 201 K HN 0.538 nan 8.250 nan 0.000 0.447 202 P HA -0.135 nan 4.420 nan 0.000 0.217 202 P C 1.063 178.215 177.300 -0.248 0.000 1.148 202 P CA 1.813 64.680 63.100 -0.388 0.000 0.834 202 P CB 0.002 31.396 31.700 -0.510 0.000 0.783 203 S N -3.818 111.724 115.700 -0.263 0.000 2.629 203 S HA 0.154 4.624 4.470 0.001 0.000 0.236 203 S C 0.294 174.900 174.600 0.009 0.000 1.010 203 S CA -0.473 57.729 58.200 0.003 0.000 0.981 203 S CB -0.820 62.511 63.200 0.220 0.000 0.919 203 S HN -0.010 nan 8.310 nan 0.000 0.514 204 N N 1.385 120.059 118.700 -0.044 0.000 2.708 204 N HA -0.112 4.629 4.740 0.001 0.000 0.255 204 N C -1.205 174.307 175.510 0.003 0.000 1.046 204 N CA 1.211 54.246 53.050 -0.025 0.000 0.715 204 N CB -1.770 36.708 38.487 -0.016 0.000 0.895 204 N HN 0.520 nan 8.380 nan 0.000 0.545 205 T N 1.288 115.853 114.554 0.019 0.000 2.912 205 T HA 0.300 4.651 4.350 0.001 0.000 0.326 205 T C 0.282 174.977 174.700 -0.008 0.000 1.080 205 T CA -0.538 61.578 62.100 0.026 0.000 1.000 205 T CB 1.476 70.389 68.868 0.075 0.000 1.008 205 T HN 0.028 nan 8.240 nan 0.000 0.473 206 K N 2.465 122.848 120.400 -0.028 0.000 2.244 206 K HA 0.764 5.084 4.320 0.001 0.000 0.260 206 K C -1.034 175.532 176.600 -0.057 0.000 0.951 206 K CA -0.800 55.459 56.287 -0.048 0.000 0.826 206 K CB 2.132 34.605 32.500 -0.044 0.000 1.108 206 K HN 0.262 nan 8.250 nan 0.000 0.433 207 V N 2.520 122.385 119.914 -0.081 0.000 2.808 207 V HA 0.254 4.374 4.120 0.001 0.000 0.308 207 V C -1.267 174.763 176.094 -0.106 0.000 1.099 207 V CA -1.020 61.229 62.300 -0.086 0.000 0.920 207 V CB 2.300 34.062 31.823 -0.102 0.000 1.014 207 V HN 0.736 nan 8.190 nan 0.000 0.425 208 D N 3.546 123.894 120.400 -0.086 0.000 2.425 208 D HA 0.371 5.012 4.640 0.001 0.000 0.240 208 D C -0.576 175.680 176.300 -0.073 0.000 1.080 208 D CA -0.367 53.576 54.000 -0.095 0.000 0.836 208 D CB 2.540 43.300 40.800 -0.067 0.000 1.125 208 D HN 0.478 nan 8.370 nan 0.000 0.525 209 K N 2.379 122.723 120.400 -0.094 0.000 2.394 209 K HA 0.270 4.591 4.320 0.001 0.000 0.260 209 K C -0.302 176.301 176.600 0.005 0.000 0.967 209 K CA -0.760 55.504 56.287 -0.039 0.000 0.855 209 K CB 1.696 34.173 32.500 -0.038 0.000 1.101 209 K HN 0.213 nan 8.250 nan 0.000 0.433 210 R N 3.614 124.142 120.500 0.046 0.000 2.347 210 R HA 0.184 4.525 4.340 0.001 0.000 0.304 210 R C -1.057 175.329 176.300 0.143 0.000 1.072 210 R CA -0.276 55.885 56.100 0.101 0.000 0.980 210 R CB 0.654 31.000 30.300 0.076 0.000 0.986 210 R HN 0.337 nan 8.270 nan 0.000 0.448 211 V N 5.432 125.485 119.914 0.232 0.000 2.459 211 V HA 0.339 4.460 4.120 0.001 0.000 0.295 211 V C -0.348 175.885 176.094 0.232 0.000 1.029 211 V CA -0.569 61.871 62.300 0.233 0.000 0.874 211 V CB 1.589 33.601 31.823 0.314 0.000 0.985 211 V HN 0.917 nan 8.190 nan 0.000 0.438 212 E N 4.115 124.412 120.200 0.162 0.000 2.416 212 E HA 0.644 4.995 4.350 0.001 0.000 0.273 212 E C -3.008 173.649 176.600 0.094 0.000 0.935 212 E CA -2.308 54.179 56.400 0.146 0.000 0.784 212 E CB 1.336 31.113 29.700 0.128 0.000 1.301 212 E HN 0.351 nan 8.360 nan 0.000 0.454 213 P HA -0.132 nan 4.420 nan 0.000 0.269 213 P C -0.278 177.047 177.300 0.043 0.000 1.200 213 P CA 0.061 63.189 63.100 0.046 0.000 0.779 213 P CB 0.412 32.137 31.700 0.042 0.000 0.841 214 K N 0.672 121.090 120.400 0.031 0.000 2.990 214 K HA 0.054 4.375 4.320 0.001 0.000 0.348 214 K C 0.547 177.162 176.600 0.026 0.000 1.055 214 K CA 0.186 56.489 56.287 0.027 0.000 1.075 214 K CB -1.592 30.919 32.500 0.019 0.000 0.940 214 K HN 0.311 nan 8.250 nan 0.000 0.452 215 S N 0.000 115.712 115.700 0.020 0.000 2.498 215 S HA 0.000 4.471 4.470 0.001 0.000 0.327 215 S CA 0.000 58.211 58.200 0.018 0.000 1.107 215 S CB 0.000 63.208 63.200 0.013 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517