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 3lev_1_H DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSCDK 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 0.000 176.330 176.300 0.050 0.000 0.893 1 R CA 0.000 56.118 56.100 0.030 0.000 0.921 1 R CB 0.000 30.315 30.300 0.024 0.000 0.687 2 I N 2.896 123.487 120.570 0.036 0.000 2.342 2 I HA 0.304 4.475 4.170 0.002 0.000 0.291 2 I C -0.391 175.781 176.117 0.092 0.000 1.010 2 I CA 0.188 61.532 61.300 0.072 0.000 1.308 2 I CB 1.780 39.731 38.000 -0.082 0.000 1.400 2 I HN -0.107 nan 8.210 nan 0.000 0.488 3 T N 7.259 121.906 114.554 0.155 0.000 2.921 3 T HA 0.639 4.990 4.350 0.002 0.000 0.297 3 T C -0.619 174.200 174.700 0.199 0.000 1.013 3 T CA -0.507 61.675 62.100 0.138 0.000 0.990 3 T CB 1.564 70.489 68.868 0.096 0.000 1.023 3 T HN 0.169 nan 8.240 nan 0.000 0.447 4 L N 2.789 124.115 121.223 0.172 0.000 2.365 4 L HA 0.718 5.059 4.340 0.002 0.000 0.273 4 L C -0.271 176.676 176.870 0.128 0.000 1.000 4 L CA -0.693 54.257 54.840 0.183 0.000 0.819 4 L CB 1.946 44.089 42.059 0.140 0.000 1.284 4 L HN 0.468 nan 8.230 nan 0.000 0.418 5 K N 1.775 122.242 120.400 0.113 0.000 2.541 5 K HA 0.560 4.881 4.320 0.002 0.000 0.250 5 K C -1.127 175.531 176.600 0.096 0.000 0.950 5 K CA -0.541 55.802 56.287 0.093 0.000 0.805 5 K CB 1.426 33.967 32.500 0.069 0.000 1.166 5 K HN 0.514 nan 8.250 nan 0.000 0.430 6 E N 1.239 121.505 120.200 0.109 0.000 2.349 6 E HA 0.333 4.684 4.350 0.002 0.000 0.265 6 E C -0.729 175.944 176.600 0.121 0.000 1.064 6 E CA -0.359 56.136 56.400 0.159 0.000 0.886 6 E CB 1.539 31.367 29.700 0.213 0.000 1.036 6 E HN 0.600 nan 8.360 nan 0.000 0.413 7 S N 0.100 115.875 115.700 0.126 0.000 2.579 7 S HA 0.919 5.390 4.470 0.002 0.000 0.272 7 S C -0.127 174.494 174.600 0.036 0.000 1.141 7 S CA -0.219 58.018 58.200 0.061 0.000 0.843 7 S CB 1.985 65.209 63.200 0.041 0.000 1.122 7 S HN 0.906 nan 8.310 nan 0.000 0.468 8 G N 0.706 109.505 108.800 -0.002 0.000 2.343 8 G HA2 0.466 4.427 3.960 0.002 0.000 0.289 8 G HA3 0.466 4.427 3.960 0.002 0.000 0.289 8 G C -3.613 171.261 174.900 -0.044 0.000 1.295 8 G CA -0.659 44.420 45.100 -0.036 0.000 0.869 8 G HN 0.770 nan 8.290 nan 0.000 0.522 9 P HA 0.386 nan 4.420 nan 0.000 0.280 9 P C -2.096 175.175 177.300 -0.049 0.000 1.244 9 P CA -1.410 61.660 63.100 -0.049 0.000 0.784 9 P CB 1.259 32.929 31.700 -0.051 0.000 0.913 10 P HA 0.090 nan 4.420 nan 0.000 0.231 10 P C -0.307 176.972 177.300 -0.035 0.000 1.168 10 P CA 0.637 63.707 63.100 -0.050 0.000 0.779 10 P CB 0.371 32.028 31.700 -0.072 0.000 0.844 11 L N -0.894 120.323 121.223 -0.010 0.000 2.543 11 L HA 0.465 4.806 4.340 0.002 0.000 0.265 11 L C -1.464 175.424 176.870 0.031 0.000 0.945 11 L CA -0.879 53.980 54.840 0.032 0.000 0.869 11 L CB 2.146 44.256 42.059 0.085 0.000 1.294 11 L HN -0.411 nan 8.230 nan 0.000 0.405 12 V N 3.728 123.662 119.914 0.034 0.000 2.823 12 V HA 0.559 4.680 4.120 0.002 0.000 0.312 12 V C -0.233 175.886 176.094 0.040 0.000 1.072 12 V CA -0.984 61.326 62.300 0.018 0.000 0.937 12 V CB 2.195 34.006 31.823 -0.020 0.000 1.013 12 V HN 0.665 nan 8.190 nan 0.000 0.430 13 K N 3.073 123.491 120.400 0.029 0.000 2.174 13 K HA 0.420 4.741 4.320 0.002 0.000 0.275 13 K C -2.560 174.051 176.600 0.019 0.000 1.015 13 K CA -1.571 54.736 56.287 0.032 0.000 0.933 13 K CB 1.037 33.550 32.500 0.023 0.000 1.025 13 K HN 0.374 nan 8.250 nan 0.000 0.463 14 P HA -0.175 nan 4.420 nan 0.000 0.267 14 P C 0.295 177.597 177.300 0.003 0.000 1.195 14 P CA 0.997 64.106 63.100 0.015 0.000 0.773 14 P CB 0.319 32.029 31.700 0.017 0.000 0.837 15 T N -2.126 112.426 114.554 -0.002 0.000 8.285 15 T HA -0.283 4.068 4.350 0.002 0.000 0.317 15 T C 0.412 175.101 174.700 -0.017 0.000 2.029 15 T CA 1.488 63.582 62.100 -0.010 0.000 3.092 15 T CB -2.089 66.774 68.868 -0.008 0.000 2.254 15 T HN 0.562 nan 8.240 nan 0.000 1.172 16 Q N 0.674 120.463 119.800 -0.017 0.000 2.177 16 Q HA 0.588 4.929 4.340 0.002 0.000 0.183 16 Q C -0.154 175.821 176.000 -0.041 0.000 1.040 16 Q CA -0.277 55.511 55.803 -0.026 0.000 1.089 16 Q CB 0.601 29.326 28.738 -0.021 0.000 1.130 16 Q HN 0.429 nan 8.270 nan 0.000 0.575 17 T N 1.544 116.067 114.554 -0.052 0.000 2.792 17 T HA 0.384 4.735 4.350 0.002 0.000 0.280 17 T C -1.026 173.618 174.700 -0.093 0.000 0.990 17 T CA -0.572 61.484 62.100 -0.073 0.000 0.960 17 T CB 0.647 69.472 68.868 -0.072 0.000 0.939 17 T HN 0.246 nan 8.240 nan 0.000 0.439 18 L N 4.117 125.264 121.223 -0.127 0.000 2.264 18 L HA 0.575 4.916 4.340 0.002 0.000 0.289 18 L C -0.272 176.471 176.870 -0.212 0.000 1.044 18 L CA 0.262 54.998 54.840 -0.173 0.000 0.807 18 L CB 0.890 42.814 42.059 -0.224 0.000 1.192 18 L HN 0.552 nan 8.230 nan 0.000 0.425 19 T N 6.896 121.338 114.554 -0.187 0.000 2.842 19 T HA 0.520 4.871 4.350 0.002 0.000 0.308 19 T C -0.158 174.423 174.700 -0.200 0.000 1.041 19 T CA -0.279 61.708 62.100 -0.189 0.000 0.964 19 T CB 0.341 69.136 68.868 -0.123 0.000 0.972 19 T HN 0.445 nan 8.240 nan 0.000 0.460 20 L N 2.607 123.653 121.223 -0.295 0.000 2.334 20 L HA 0.663 5.004 4.340 0.002 0.000 0.275 20 L C 0.368 177.186 176.870 -0.085 0.000 1.036 20 L CA -0.754 53.945 54.840 -0.236 0.000 0.807 20 L CB 1.730 43.525 42.059 -0.441 0.000 1.231 20 L HN 0.492 nan 8.230 nan 0.000 0.438 21 T N 0.609 115.245 114.554 0.136 0.000 2.848 21 T HA 0.225 4.576 4.350 0.002 0.000 0.285 21 T C -1.085 173.843 174.700 0.381 0.000 0.995 21 T CA -0.332 61.908 62.100 0.234 0.000 0.970 21 T CB 1.546 70.475 68.868 0.103 0.000 0.976 21 T HN 0.594 nan 8.240 nan 0.000 0.441 22 c N 4.015 122.869 118.600 0.422 0.000 2.239 22 c HA 0.667 5.238 4.570 0.002 0.000 0.323 22 c C 0.325 174.533 174.090 0.198 0.000 1.205 22 c CA -0.361 56.115 56.329 0.245 0.000 1.584 22 c CB -1.414 41.129 42.510 0.054 0.000 2.201 22 c HN 0.894 nan 8.230 nan 0.000 0.475 23 S N 5.546 121.311 115.700 0.107 0.000 2.508 23 S HA 0.820 5.291 4.470 0.002 0.000 0.284 23 S C -0.602 174.024 174.600 0.043 0.000 1.192 23 S CA -0.354 57.828 58.200 -0.031 0.000 1.070 23 S CB 0.702 63.870 63.200 -0.054 0.000 1.004 23 S HN 0.742 nan 8.310 nan 0.000 0.493 24 F N -0.318 119.591 119.950 -0.070 0.000 2.664 24 F HA 0.911 5.439 4.527 0.002 0.000 0.317 24 F C -0.316 175.382 175.800 -0.169 0.000 1.108 24 F CA -1.029 56.919 58.000 -0.087 0.000 0.957 24 F CB 1.237 40.194 39.000 -0.072 0.000 1.365 24 F HN 0.539 nan 8.300 nan 0.000 0.475 25 S N -0.859 114.938 115.700 0.160 0.000 2.596 25 S HA 0.738 5.209 4.470 0.002 0.000 0.270 25 S C -0.020 174.672 174.600 0.153 0.000 1.155 25 S CA -0.382 57.851 58.200 0.056 0.000 0.827 25 S CB 1.130 64.334 63.200 0.008 0.000 1.130 25 S HN 2.494 nan 8.310 nan 0.000 0.467 26 G N 0.028 108.896 108.800 0.112 0.000 2.213 26 G HA2 -0.042 3.919 3.960 0.002 0.000 0.236 26 G HA3 -0.042 3.919 3.960 0.002 0.000 0.236 26 G C -0.187 174.865 174.900 0.254 0.000 0.991 26 G CA 0.489 45.683 45.100 0.158 0.000 0.629 26 G HN 2.011 nan 8.290 nan 0.000 0.517 27 F N -0.747 119.250 119.950 0.079 0.000 2.779 27 F HA 0.881 5.409 4.527 0.002 0.000 0.316 27 F C -0.539 175.386 175.800 0.209 0.000 1.164 27 F CA -0.989 57.055 58.000 0.073 0.000 0.924 27 F CB 1.194 40.167 39.000 -0.044 0.000 1.348 27 F HN 0.437 nan 8.300 nan 0.000 0.467 28 S N 0.364 116.186 115.700 0.203 0.000 2.568 28 S HA 0.562 5.033 4.470 0.002 0.000 0.293 28 S C -0.158 174.598 174.600 0.260 0.000 1.089 28 S CA -0.779 57.509 58.200 0.146 0.000 0.945 28 S CB 1.631 64.908 63.200 0.128 0.000 1.077 28 S HN 0.890 nan 8.310 nan 0.000 0.485 29 L N 3.019 124.380 121.223 0.232 0.000 2.599 29 L HA 0.096 4.438 4.340 0.002 0.000 0.230 29 L C 1.761 178.722 176.870 0.153 0.000 1.141 29 L CA 0.528 55.496 54.840 0.214 0.000 0.877 29 L CB -0.093 42.103 42.059 0.228 0.000 1.009 29 L HN 0.828 nan 8.230 nan 0.000 0.447 30 S N -3.363 112.422 115.700 0.141 0.000 2.535 30 S HA 0.064 4.535 4.470 0.002 0.000 0.214 30 S C 0.531 175.204 174.600 0.122 0.000 0.980 30 S CA -0.583 57.681 58.200 0.106 0.000 0.907 30 S CB -0.138 63.115 63.200 0.088 0.000 0.790 30 S HN 0.180 nan 8.310 nan 0.000 0.510 31 D N 1.969 122.468 120.400 0.164 0.000 2.400 31 D HA 0.154 4.795 4.640 0.002 0.000 0.238 31 D C -0.496 175.911 176.300 0.179 0.000 1.157 31 D CA -0.277 53.837 54.000 0.190 0.000 0.889 31 D CB 0.150 41.090 40.800 0.233 0.000 1.199 31 D HN 0.343 nan 8.370 nan 0.000 0.436 32 F N 0.806 120.797 119.950 0.068 0.000 2.519 32 F HA 0.287 4.815 4.527 0.002 0.000 0.375 32 F C 1.603 177.425 175.800 0.037 0.000 1.084 32 F CA 0.746 58.773 58.000 0.045 0.000 1.147 32 F CB 0.046 39.063 39.000 0.029 0.000 1.088 32 F HN 0.527 nan 8.300 nan 0.000 0.555 33 G N 3.947 112.544 108.800 -0.339 0.000 2.189 33 G HA2 -0.317 3.644 3.960 0.002 0.000 0.267 33 G HA3 -0.317 3.644 3.960 0.002 0.000 0.267 33 G C 0.344 175.268 174.900 0.040 0.000 0.975 33 G CA 0.260 45.240 45.100 -0.199 0.000 0.644 33 G HN 0.850 nan 8.290 nan 0.000 0.537 34 V N 0.359 120.307 119.914 0.057 0.000 3.484 34 V HA 0.556 4.677 4.120 0.002 0.000 0.304 34 V C 1.019 177.117 176.094 0.007 0.000 1.116 34 V CA 1.681 63.981 62.300 -0.000 0.000 1.187 34 V CB 1.434 33.286 31.823 0.049 0.000 1.062 34 V HN 1.796 nan 8.190 nan 0.000 0.489 35 G N 3.058 111.610 108.800 -0.414 0.000 2.489 35 G HA2 0.425 4.386 3.960 0.002 0.000 0.291 35 G HA3 0.425 4.386 3.960 0.002 0.000 0.291 35 G C -2.215 172.384 174.900 -0.501 0.000 1.487 35 G CA -0.808 44.084 45.100 -0.346 0.000 0.795 35 G HN 0.765 nan 8.290 nan 0.000 0.513 36 W N 0.029 121.143 121.300 -0.311 0.000 2.600 36 W HA 0.744 5.405 4.660 0.001 0.000 0.325 36 W C -0.648 175.744 176.519 -0.212 0.000 1.034 36 W CA -0.625 56.604 57.345 -0.192 0.000 1.226 36 W CB 2.126 31.515 29.460 -0.119 0.000 1.379 36 W HN 0.342 nan 8.180 nan 0.000 0.466 37 I N 3.472 124.157 120.570 0.192 0.000 2.582 37 I HA 0.510 4.681 4.170 0.002 0.000 0.292 37 I C -0.230 176.063 176.117 0.292 0.000 1.066 37 I CA -1.274 60.166 61.300 0.234 0.000 1.053 37 I CB 1.882 40.081 38.000 0.331 0.000 1.241 37 I HN 0.388 nan 8.210 nan 0.000 0.421 38 R N 3.615 124.178 120.500 0.105 0.000 2.732 38 R HA 0.808 5.149 4.340 0.002 0.000 0.278 38 R C -0.890 175.411 176.300 0.002 0.000 0.976 38 R CA -0.917 55.075 56.100 -0.179 0.000 0.963 38 R CB 1.507 31.426 30.300 -0.635 0.000 1.150 38 R HN 0.606 nan 8.270 nan 0.000 0.478 39 Q N 1.925 121.698 119.800 -0.046 0.000 2.397 39 Q HA 0.385 4.726 4.340 0.002 0.000 0.260 39 Q C -2.531 173.457 176.000 -0.019 0.000 1.002 39 Q CA -2.301 53.533 55.803 0.052 0.000 0.716 39 Q CB 2.102 30.964 28.738 0.207 0.000 1.258 39 Q HN 0.467 nan 8.270 nan 0.000 0.477 40 P HA 0.095 nan 4.420 nan 0.000 0.270 40 P C -2.578 174.739 177.300 0.027 0.000 1.223 40 P CA -0.955 62.147 63.100 0.002 0.000 0.785 40 P CB 0.040 31.751 31.700 0.018 0.000 0.923 41 P HA 0.040 nan 4.420 nan 0.000 0.263 41 P C 0.955 178.285 177.300 0.050 0.000 1.195 41 P CA 1.260 64.387 63.100 0.047 0.000 0.762 41 P CB -0.143 31.594 31.700 0.063 0.000 0.799 42 G N 2.092 110.922 108.800 0.049 0.000 2.168 42 G HA2 -0.286 3.675 3.960 0.002 0.000 0.263 42 G HA3 -0.286 3.675 3.960 0.002 0.000 0.263 42 G C 0.233 175.158 174.900 0.042 0.000 0.977 42 G CA 0.341 45.469 45.100 0.046 0.000 0.659 42 G HN 0.534 nan 8.290 nan 0.000 0.533 43 K N -0.374 120.053 120.400 0.044 0.000 2.307 43 K HA 0.843 5.164 4.320 0.002 0.000 0.239 43 K C 0.344 176.972 176.600 0.047 0.000 1.083 43 K CA -0.354 55.958 56.287 0.043 0.000 0.913 43 K CB 1.376 33.901 32.500 0.043 0.000 1.322 43 K HN 0.462 nan 8.250 nan 0.000 0.514 44 A N 0.749 123.599 122.820 0.049 0.000 2.294 44 A HA 0.488 4.809 4.320 0.002 0.000 0.330 44 A C -0.282 177.349 177.584 0.078 0.000 1.133 44 A CA -0.752 51.317 52.037 0.054 0.000 0.836 44 A CB 0.100 19.127 19.000 0.044 0.000 1.190 44 A HN 0.600 nan 8.150 nan 0.000 0.492 45 L N 0.913 122.192 121.223 0.094 0.000 2.593 45 L HA 0.067 4.408 4.340 0.002 0.000 0.287 45 L C 0.711 177.678 176.870 0.161 0.000 1.243 45 L CA 0.721 55.651 54.840 0.151 0.000 0.890 45 L CB 0.009 42.168 42.059 0.167 0.000 1.134 45 L HN 0.830 nan 8.230 nan 0.000 0.502 46 E N 2.682 122.990 120.200 0.181 0.000 2.256 46 E HA 0.183 4.534 4.350 0.002 0.000 0.268 46 E C -1.558 175.197 176.600 0.258 0.000 0.877 46 E CA -0.842 55.674 56.400 0.193 0.000 0.757 46 E CB 1.269 31.044 29.700 0.126 0.000 1.183 46 E HN 0.471 nan 8.360 nan 0.000 0.418 47 W N 6.121 127.485 121.300 0.107 0.000 2.272 47 W HA 0.289 4.950 4.660 0.002 0.000 0.318 47 W C -0.447 176.146 176.519 0.124 0.000 1.255 47 W CA -0.213 57.200 57.345 0.113 0.000 1.200 47 W CB 0.700 30.210 29.460 0.084 0.000 1.170 47 W HN 0.659 nan 8.180 nan 0.000 0.549 48 L N 4.014 124.923 121.223 -0.523 0.000 2.541 48 L HA 0.591 4.932 4.340 0.002 0.000 0.187 48 L C 0.732 177.130 176.870 -0.787 0.000 1.098 48 L CA 0.224 54.824 54.840 -0.401 0.000 0.846 48 L CB -0.518 41.479 42.059 -0.103 0.000 1.151 48 L HN 0.506 nan 8.230 nan 0.000 0.492 49 A N -0.414 121.780 122.820 -1.044 0.000 2.586 49 A HA 0.707 5.028 4.320 0.002 0.000 0.290 49 A C -1.855 175.410 177.584 -0.531 0.000 1.086 49 A CA -0.303 51.278 52.037 -0.760 0.000 0.665 49 A CB 1.938 20.839 19.000 -0.165 0.000 1.279 49 A HN 0.045 nan 8.150 nan 0.000 0.423 50 I N 0.397 120.805 120.570 -0.271 0.000 2.827 50 I HA 0.698 4.869 4.170 0.002 0.000 0.298 50 I C -1.822 174.123 176.117 -0.287 0.000 1.235 50 I CA -0.889 60.289 61.300 -0.202 0.000 1.021 50 I CB 1.824 39.776 38.000 -0.081 0.000 1.259 50 I HN 0.802 nan 8.210 nan 0.000 0.427 51 I N 5.721 126.086 120.570 -0.342 0.000 2.647 51 I HA 0.492 4.664 4.170 0.002 0.000 0.295 51 I C -1.606 174.285 176.117 -0.376 0.000 1.078 51 I CA -0.391 60.756 61.300 -0.256 0.000 1.048 51 I CB 1.917 39.882 38.000 -0.058 0.000 1.239 51 I HN 0.525 nan 8.210 nan 0.000 0.421 52 Y N 3.133 123.416 120.300 -0.029 0.000 2.602 52 Y HA 0.258 4.809 4.550 0.002 0.000 0.330 52 Y C 1.574 177.454 175.900 -0.034 0.000 1.114 52 Y CA -0.082 57.989 58.100 -0.048 0.000 1.182 52 Y CB 1.700 40.117 38.460 -0.073 0.000 1.305 52 Y HN 0.626 nan 8.280 nan 0.000 0.502 53 S N -0.669 115.114 115.700 0.139 0.000 2.402 53 S HA -0.235 4.237 4.470 0.002 0.000 0.233 53 S C 0.952 175.568 174.600 0.028 0.000 1.030 53 S CA 1.834 60.071 58.200 0.062 0.000 1.003 53 S CB -0.532 62.679 63.200 0.017 0.000 0.813 53 S HN 0.829 nan 8.310 nan 0.000 0.477 54 D N -0.054 120.349 120.400 0.006 0.000 2.328 54 D HA 0.131 4.772 4.640 0.002 0.000 0.226 54 D C 0.421 176.733 176.300 0.020 0.000 1.066 54 D CA 0.550 54.538 54.000 -0.020 0.000 0.861 54 D CB -0.516 40.233 40.800 -0.085 0.000 0.912 54 D HN 0.297 nan 8.370 nan 0.000 0.521 55 D N -0.636 119.801 120.400 0.060 0.000 3.006 55 D HA -0.204 4.437 4.640 0.002 0.000 0.205 55 D C -0.661 175.686 176.300 0.077 0.000 1.075 55 D CA 0.923 54.962 54.000 0.065 0.000 1.000 55 D CB -1.325 39.502 40.800 0.045 0.000 1.097 55 D HN 0.398 nan 8.370 nan 0.000 0.426 56 D N 0.572 121.037 120.400 0.107 0.000 2.443 56 D HA 0.290 4.931 4.640 0.002 0.000 0.239 56 D C 0.259 176.673 176.300 0.189 0.000 1.136 56 D CA 0.586 54.663 54.000 0.129 0.000 0.879 56 D CB 0.435 41.285 40.800 0.084 0.000 1.195 56 D HN 0.446 nan 8.370 nan 0.000 0.443 57 K N 1.589 122.034 120.400 0.076 0.000 2.527 57 K HA 0.670 4.991 4.320 0.002 0.000 0.260 57 K C -0.911 175.576 176.600 -0.188 0.000 0.937 57 K CA -1.170 55.072 56.287 -0.076 0.000 0.826 57 K CB 1.934 34.332 32.500 -0.169 0.000 1.359 57 K HN 0.142 nan 8.250 nan 0.000 0.434 58 R N 1.753 122.084 120.500 -0.282 0.000 2.673 58 R HA 0.408 4.749 4.340 0.002 0.000 0.281 58 R C -1.391 174.695 176.300 -0.356 0.000 0.991 58 R CA -0.749 55.239 56.100 -0.186 0.000 0.896 58 R CB 1.344 31.755 30.300 0.184 0.000 1.201 58 R HN 0.720 nan 8.270 nan 0.000 0.457 59 Y N -0.706 119.697 120.300 0.172 0.000 2.524 59 Y HA 0.328 4.879 4.550 0.001 0.000 0.344 59 Y C 0.928 176.969 175.900 0.235 0.000 1.012 59 Y CA -0.854 57.291 58.100 0.076 0.000 1.068 59 Y CB 1.901 40.377 38.460 0.027 0.000 1.249 59 Y HN 0.502 nan 8.280 nan 0.000 0.468 60 S N 2.670 118.580 115.700 0.350 0.000 2.552 60 S HA 0.051 4.522 4.470 0.002 0.000 0.289 60 S C -1.748 173.007 174.600 0.259 0.000 1.304 60 S CA -0.971 57.463 58.200 0.390 0.000 1.063 60 S CB 0.619 63.995 63.200 0.294 0.000 0.848 60 S HN 0.467 nan 8.310 nan 0.000 0.499 61 P HA -0.093 nan 4.420 nan 0.000 0.216 61 P C 1.559 178.924 177.300 0.108 0.000 1.153 61 P CA 1.424 64.613 63.100 0.147 0.000 0.848 61 P CB -0.206 31.568 31.700 0.122 0.000 0.787 62 S N -0.638 115.127 115.700 0.108 0.000 2.537 62 S HA -0.074 4.397 4.470 0.002 0.000 0.240 62 S C 0.842 175.479 174.600 0.061 0.000 0.981 62 S CA 0.993 59.240 58.200 0.079 0.000 0.948 62 S CB -1.109 62.140 63.200 0.082 0.000 0.759 62 S HN 0.108 nan 8.310 nan 0.000 0.531 63 L N -0.706 120.555 121.223 0.062 0.000 3.226 63 L HA 0.409 4.750 4.340 0.002 0.000 0.352 63 L C 0.333 177.195 176.870 -0.014 0.000 1.312 63 L CA -0.350 54.503 54.840 0.022 0.000 0.822 63 L CB -1.655 40.418 42.059 0.023 0.000 1.249 63 L HN 0.247 nan 8.230 nan 0.000 0.590 64 N N -0.024 118.678 118.700 0.004 0.000 2.457 64 N HA -0.150 4.591 4.740 0.002 0.000 0.180 64 N C 0.927 176.329 175.510 -0.180 0.000 1.050 64 N CA 1.375 54.384 53.050 -0.068 0.000 0.906 64 N CB 0.173 38.718 38.487 0.096 0.000 0.968 64 N HN 0.575 nan 8.380 nan 0.000 0.445 65 T N -0.961 113.535 114.554 -0.096 0.000 2.962 65 T HA 0.048 4.399 4.350 0.002 0.000 0.270 65 T C 1.743 176.365 174.700 -0.130 0.000 1.088 65 T CA 0.621 62.663 62.100 -0.098 0.000 1.127 65 T CB -0.105 68.734 68.868 -0.049 0.000 0.883 65 T HN 0.290 nan 8.240 nan 0.000 0.493 66 R N -0.120 120.296 120.500 -0.140 0.000 2.335 66 R HA 0.430 4.771 4.340 0.002 0.000 0.210 66 R C 0.070 176.253 176.300 -0.194 0.000 0.892 66 R CA -0.084 55.936 56.100 -0.134 0.000 1.048 66 R CB 0.321 30.570 30.300 -0.085 0.000 1.067 66 R HN 0.332 nan 8.270 nan 0.000 0.524 67 L N 1.124 122.167 121.223 -0.300 0.000 2.295 67 L HA 0.396 4.738 4.340 0.002 0.000 0.285 67 L C -0.410 176.106 176.870 -0.591 0.000 1.035 67 L CA -0.327 54.285 54.840 -0.380 0.000 0.806 67 L CB 2.109 43.980 42.059 -0.313 0.000 1.214 67 L HN -0.096 nan 8.230 nan 0.000 0.426 68 T N 4.109 118.476 114.554 -0.312 0.000 2.881 68 T HA 0.544 4.896 4.350 0.002 0.000 0.290 68 T C -0.779 173.939 174.700 0.030 0.000 1.000 68 T CA -0.327 61.681 62.100 -0.154 0.000 0.978 68 T CB 2.028 70.829 68.868 -0.111 0.000 0.997 68 T HN 0.381 nan 8.240 nan 0.000 0.443 69 I N 2.144 122.860 120.570 0.245 0.000 2.569 69 I HA 0.741 4.913 4.170 0.002 0.000 0.296 69 I C -0.640 175.544 176.117 0.113 0.000 1.028 69 I CA -0.114 61.270 61.300 0.140 0.000 1.082 69 I CB 1.937 40.029 38.000 0.154 0.000 1.264 69 I HN 0.574 nan 8.210 nan 0.000 0.429 70 T N 5.927 120.533 114.554 0.087 0.000 2.868 70 T HA 0.506 4.857 4.350 0.002 0.000 0.306 70 T C -1.600 173.160 174.700 0.100 0.000 1.224 70 T CA -0.734 61.414 62.100 0.080 0.000 1.012 70 T CB 1.393 70.292 68.868 0.052 0.000 1.221 70 T HN 0.722 nan 8.240 nan 0.000 0.499 71 K N 1.260 121.714 120.400 0.091 0.000 2.395 71 K HA 0.750 5.071 4.320 0.002 0.000 0.247 71 K C -1.511 175.136 176.600 0.080 0.000 0.973 71 K CA -0.906 55.447 56.287 0.110 0.000 0.828 71 K CB 1.967 34.540 32.500 0.121 0.000 1.272 71 K HN 0.328 nan 8.250 nan 0.000 0.439 72 D N 1.953 122.399 120.400 0.078 0.000 2.400 72 D HA 0.042 4.683 4.640 0.002 0.000 0.272 72 D C 0.515 176.832 176.300 0.027 0.000 1.220 72 D CA -0.342 53.680 54.000 0.036 0.000 0.897 72 D CB 1.284 42.089 40.800 0.008 0.000 1.134 72 D HN 0.740 nan 8.370 nan 0.000 0.507 73 T N -0.758 113.828 114.554 0.053 0.000 3.051 73 T HA -0.127 4.224 4.350 0.002 0.000 0.269 73 T C 1.486 176.194 174.700 0.013 0.000 1.127 73 T CA 1.633 63.775 62.100 0.071 0.000 1.107 73 T CB -0.008 68.915 68.868 0.092 0.000 0.898 73 T HN 0.170 nan 8.240 nan 0.000 0.517 74 S N -0.659 115.034 115.700 -0.012 0.000 2.524 74 S HA 0.292 4.763 4.470 0.002 0.000 0.216 74 S C 1.557 176.113 174.600 -0.074 0.000 0.987 74 S CA -0.303 57.878 58.200 -0.032 0.000 0.909 74 S CB -0.005 63.184 63.200 -0.018 0.000 0.781 74 S HN 0.351 nan 8.310 nan 0.000 0.521 75 K N 1.209 121.548 120.400 -0.101 0.000 2.374 75 K HA 0.357 4.678 4.320 0.002 0.000 0.202 75 K C -0.448 175.976 176.600 -0.293 0.000 1.040 75 K CA -0.104 56.094 56.287 -0.150 0.000 1.085 75 K CB -0.127 32.310 32.500 -0.105 0.000 0.873 75 K HN 0.356 nan 8.250 nan 0.000 0.539 76 N N 1.623 120.091 118.700 -0.385 0.000 2.738 76 N HA -0.204 4.537 4.740 0.002 0.000 0.249 76 N C -1.217 173.583 175.510 -1.183 0.000 1.047 76 N CA 0.803 53.252 53.050 -1.001 0.000 0.707 76 N CB -1.049 36.764 38.487 -1.125 0.000 0.937 76 N HN 0.315 nan 8.380 nan 0.000 0.545 77 Q N -0.905 118.660 119.800 -0.392 0.000 2.421 77 Q HA 0.780 5.122 4.340 0.002 0.000 0.280 77 Q C -1.026 175.091 176.000 0.194 0.000 1.085 77 Q CA -0.975 54.778 55.803 -0.083 0.000 0.807 77 Q CB 2.914 31.613 28.738 -0.065 0.000 1.405 77 Q HN 0.041 nan 8.270 nan 0.000 0.419 78 V N 1.307 121.396 119.914 0.292 0.000 2.789 78 V HA 0.517 4.638 4.120 0.002 0.000 0.311 78 V C -0.870 175.435 176.094 0.352 0.000 1.073 78 V CA -0.734 61.761 62.300 0.324 0.000 0.921 78 V CB 2.222 34.272 31.823 0.379 0.000 1.009 78 V HN 0.527 nan 8.190 nan 0.000 0.426 79 V N 5.205 125.254 119.914 0.224 0.000 2.448 79 V HA 0.530 4.651 4.120 0.002 0.000 0.295 79 V C -0.608 175.441 176.094 -0.074 0.000 1.025 79 V CA -0.584 61.767 62.300 0.086 0.000 0.859 79 V CB 1.713 33.548 31.823 0.021 0.000 0.988 79 V HN 0.661 nan 8.190 nan 0.000 0.431 80 L N 6.349 127.339 121.223 -0.388 0.000 2.322 80 L HA 0.788 5.129 4.340 0.002 0.000 0.281 80 L C -0.575 176.035 176.870 -0.433 0.000 1.014 80 L CA 0.081 54.561 54.840 -0.600 0.000 0.815 80 L CB 1.772 43.002 42.059 -1.381 0.000 1.247 80 L HN 0.465 nan 8.230 nan 0.000 0.421 81 V N 5.322 125.058 119.914 -0.295 0.000 2.769 81 V HA 0.910 5.031 4.120 0.002 0.000 0.312 81 V C -0.659 175.301 176.094 -0.224 0.000 1.061 81 V CA -0.243 61.918 62.300 -0.231 0.000 0.931 81 V CB 2.010 33.739 31.823 -0.156 0.000 1.010 81 V HN 0.775 nan 8.190 nan 0.000 0.433 82 V N 0.873 120.773 119.914 -0.023 0.000 3.216 82 V HA 0.905 5.026 4.120 0.002 0.000 0.273 82 V C -0.833 175.266 176.094 0.009 0.000 1.664 82 V CA -0.341 61.954 62.300 -0.008 0.000 1.021 82 V CB 1.455 33.268 31.823 -0.016 0.000 1.250 82 V HN 1.253 nan 8.190 nan 0.000 0.463 83 S N 0.357 116.071 115.700 0.025 0.000 2.618 83 S HA 0.823 5.294 4.470 0.002 0.000 0.277 83 S C -2.551 172.079 174.600 0.050 0.000 1.138 83 S CA -1.145 57.074 58.200 0.032 0.000 0.844 83 S CB 1.903 65.119 63.200 0.027 0.000 1.127 83 S HN 0.602 nan 8.310 nan 0.000 0.474 84 P HA -0.101 nan 4.420 nan 0.000 0.219 84 P C 1.403 178.747 177.300 0.073 0.000 1.144 84 P CA 0.744 63.888 63.100 0.072 0.000 0.806 84 P CB 0.023 31.763 31.700 0.066 0.000 0.771 85 V N -0.096 119.855 119.914 0.061 0.000 3.141 85 V HA -0.133 3.988 4.120 0.002 0.000 0.265 85 V C 1.017 177.154 176.094 0.071 0.000 1.126 85 V CA 1.775 64.111 62.300 0.060 0.000 1.141 85 V CB -0.868 30.984 31.823 0.048 0.000 0.743 85 V HN 0.067 nan 8.190 nan 0.000 0.492 86 D N -0.168 120.284 120.400 0.087 0.000 2.328 86 D HA 0.067 4.708 4.640 0.002 0.000 0.221 86 D C 0.739 177.147 176.300 0.180 0.000 1.072 86 D CA 0.215 54.295 54.000 0.133 0.000 0.850 86 D CB 0.124 41.001 40.800 0.128 0.000 0.922 86 D HN 0.369 nan 8.370 nan 0.000 0.516 87 T N 1.395 116.026 114.554 0.128 0.000 2.799 87 T HA 0.497 4.848 4.350 0.002 0.000 0.296 87 T C 0.215 174.970 174.700 0.091 0.000 0.947 87 T CA -0.071 62.107 62.100 0.130 0.000 1.141 87 T CB 1.126 70.061 68.868 0.110 0.000 0.891 87 T HN 0.162 nan 8.240 nan 0.000 0.533 88 A N 3.127 126.007 122.820 0.099 0.000 2.490 88 A HA 0.613 4.934 4.320 0.002 0.000 0.292 88 A C -0.414 177.148 177.584 -0.037 0.000 1.047 88 A CA -1.023 50.992 52.037 -0.037 0.000 0.632 88 A CB 0.636 19.499 19.000 -0.228 0.000 1.323 88 A HN 0.539 nan 8.150 nan 0.000 0.448 89 T N 1.436 115.902 114.554 -0.148 0.000 2.780 89 T HA 0.539 4.891 4.350 0.002 0.000 0.294 89 T C -1.187 173.269 174.700 -0.408 0.000 0.949 89 T CA 0.710 62.669 62.100 -0.234 0.000 1.074 89 T CB -0.198 68.467 68.868 -0.337 0.000 0.910 89 T HN 0.320 nan 8.240 nan 0.000 0.501 90 Y N 2.606 122.753 120.300 -0.255 0.000 2.335 90 Y HA 0.504 5.055 4.550 0.002 0.000 0.339 90 Y C -0.182 175.642 175.900 -0.127 0.000 0.987 90 Y CA -1.127 56.932 58.100 -0.068 0.000 1.140 90 Y CB 0.680 39.199 38.460 0.097 0.000 1.173 90 Y HN 0.561 nan 8.280 nan 0.000 0.486 91 F N 2.645 122.788 119.950 0.321 0.000 2.450 91 F HA 0.570 5.098 4.527 0.002 0.000 0.332 91 F C 0.190 175.947 175.800 -0.073 0.000 1.093 91 F CA -1.000 57.113 58.000 0.189 0.000 1.003 91 F CB 1.120 40.299 39.000 0.298 0.000 1.151 91 F HN 0.503 nan 8.300 nan 0.000 0.474 92 c N 1.361 119.850 118.600 -0.185 0.000 2.397 92 c HA 1.012 5.583 4.570 0.002 0.000 0.343 92 c C -0.291 173.514 174.090 -0.474 0.000 1.188 92 c CA -0.630 55.263 56.329 -0.728 0.000 1.992 92 c CB 0.511 42.285 42.510 -1.226 0.000 2.358 92 c HN 1.092 nan 8.230 nan 0.000 0.518 93 A N 1.178 123.623 122.820 -0.625 0.000 2.606 93 A HA 0.732 5.053 4.320 0.002 0.000 0.293 93 A C -1.216 176.068 177.584 -0.500 0.000 1.082 93 A CA -0.349 51.286 52.037 -0.670 0.000 0.685 93 A CB 1.070 19.256 19.000 -1.357 0.000 1.284 93 A HN 1.222 nan 8.150 nan 0.000 0.408 94 H N 1.582 120.337 119.070 -0.525 0.000 2.463 94 H HA 0.612 5.170 4.556 0.002 0.000 0.332 94 H C -0.795 174.277 175.328 -0.428 0.000 1.127 94 H CA -0.361 55.355 56.048 -0.554 0.000 1.238 94 H CB 1.087 30.425 29.762 -0.708 0.000 1.478 94 H HN 0.710 nan 8.280 nan 0.000 0.499 95 R N 4.544 124.437 120.500 -1.011 0.000 2.439 95 R HA 0.273 4.615 4.340 0.002 0.000 0.310 95 R C -0.460 175.382 176.300 -0.764 0.000 0.955 95 R CA -0.838 54.864 56.100 -0.664 0.000 0.853 95 R CB 1.096 31.191 30.300 -0.340 0.000 1.171 95 R HN 0.747 nan 8.270 nan 0.000 0.449 96 R N 1.287 121.535 120.500 -0.421 0.000 2.623 96 R HA 0.100 4.442 4.340 0.002 0.000 0.271 96 R C 0.494 176.742 176.300 -0.086 0.000 1.043 96 R CA 0.414 56.406 56.100 -0.180 0.000 1.083 96 R CB 0.775 31.064 30.300 -0.018 0.000 0.974 96 R HN 0.713 nan 8.270 nan 0.000 0.436 97 G N 3.230 112.031 108.800 0.000 0.000 2.537 97 G HA2 0.288 4.249 3.960 0.002 0.000 0.273 97 G HA3 0.288 4.249 3.960 0.002 0.000 0.273 97 G C -2.229 172.737 174.900 0.111 0.000 1.189 97 G CA -1.112 44.048 45.100 0.099 0.000 0.881 97 G HN 0.408 nan 8.290 nan 0.000 0.535 98 P HA 0.122 nan 4.420 nan 0.000 0.271 98 P C 0.516 177.830 177.300 0.022 0.000 1.218 98 P CA -0.041 63.108 63.100 0.083 0.000 0.780 98 P CB 1.024 32.793 31.700 0.114 0.000 0.901 99 T N 0.759 115.305 114.554 -0.014 0.000 3.160 99 T HA 0.071 4.422 4.350 0.002 0.000 0.257 99 T C 0.921 175.559 174.700 -0.104 0.000 1.147 99 T CA 0.710 62.780 62.100 -0.050 0.000 1.064 99 T CB -0.323 68.527 68.868 -0.030 0.000 0.949 99 T HN 0.267 nan 8.240 nan 0.000 0.526 100 M N 2.981 122.622 119.600 0.068 0.000 2.094 100 M HA 0.210 4.691 4.480 0.002 0.000 0.348 100 M C 0.624 177.011 176.300 0.145 0.000 1.267 100 M CA -0.856 54.426 55.300 -0.029 0.000 1.125 100 M CB 0.816 33.290 32.600 -0.211 0.000 1.527 100 M HN 0.110 nan 8.290 nan 0.000 0.447 101 D N 1.936 122.381 120.400 0.075 0.000 2.305 101 D HA 0.054 4.695 4.640 0.002 0.000 0.206 101 D C 0.062 176.477 176.300 0.190 0.000 0.974 101 D CA 0.437 54.525 54.000 0.147 0.000 0.871 101 D CB 0.468 41.324 40.800 0.093 0.000 0.947 101 D HN 0.293 nan 8.370 nan 0.000 0.516 102 V N 0.583 120.582 119.914 0.141 0.000 2.623 102 V HA 0.381 4.502 4.120 0.002 0.000 0.304 102 V C -1.340 174.820 176.094 0.109 0.000 1.054 102 V CA -1.006 61.383 62.300 0.149 0.000 0.882 102 V CB 1.619 33.438 31.823 -0.007 0.000 1.002 102 V HN 0.008 nan 8.190 nan 0.000 0.424 103 W N 1.950 123.218 121.300 -0.053 0.000 2.627 103 W HA 0.771 5.431 4.660 0.001 0.000 0.339 103 W C 0.770 177.296 176.519 0.011 0.000 1.058 103 W CA -0.529 56.782 57.345 -0.057 0.000 1.223 103 W CB 1.543 30.910 29.460 -0.156 0.000 1.389 103 W HN 0.781 nan 8.180 nan 0.000 0.541 104 G N 0.533 109.487 108.800 0.257 0.000 2.616 104 G HA2 0.219 4.180 3.960 0.002 0.000 0.268 104 G HA3 0.219 4.180 3.960 0.002 0.000 0.268 104 G C 0.609 175.721 174.900 0.353 0.000 1.213 104 G CA -0.407 44.836 45.100 0.240 0.000 0.926 104 G HN 0.656 nan 8.290 nan 0.000 0.523 105 Q N -0.609 119.348 119.800 0.263 0.000 2.224 105 Q HA 0.275 4.616 4.340 0.002 0.000 0.203 105 Q C 1.099 177.324 176.000 0.375 0.000 0.970 105 Q CA 0.647 56.610 55.803 0.266 0.000 0.865 105 Q CB -0.204 28.625 28.738 0.152 0.000 0.922 105 Q HN 1.468 nan 8.270 nan 0.000 0.445 106 G N 1.092 110.058 108.800 0.278 0.000 2.650 106 G HA2 -0.093 3.868 3.960 0.002 0.000 0.686 106 G HA3 -0.093 3.868 3.960 0.002 0.000 0.686 106 G C -1.398 173.455 174.900 -0.079 0.000 1.205 106 G CA -0.340 44.685 45.100 -0.124 0.000 0.781 106 G HN 0.400 nan 8.290 nan 0.000 0.648 107 I N 0.986 121.494 120.570 -0.103 0.000 2.466 107 I HA 0.626 4.797 4.170 0.002 0.000 0.289 107 I C 0.209 176.315 176.117 -0.017 0.000 1.026 107 I CA -0.759 60.530 61.300 -0.018 0.000 1.078 107 I CB 1.849 39.876 38.000 0.046 0.000 1.249 107 I HN 0.609 nan 8.210 nan 0.000 0.429 108 T N 6.735 121.272 114.554 -0.029 0.000 2.749 108 T HA 0.404 4.755 4.350 0.002 0.000 0.295 108 T C -0.381 174.322 174.700 0.004 0.000 0.936 108 T CA -0.211 61.877 62.100 -0.019 0.000 1.060 108 T CB 0.892 69.729 68.868 -0.050 0.000 0.904 108 T HN 0.305 nan 8.240 nan 0.000 0.500 109 V N 3.960 123.913 119.914 0.064 0.000 2.588 109 V HA 0.516 4.637 4.120 0.002 0.000 0.304 109 V C 0.046 176.178 176.094 0.063 0.000 1.042 109 V CA -0.762 61.567 62.300 0.049 0.000 0.877 109 V CB 2.362 34.205 31.823 0.033 0.000 0.996 109 V HN 0.904 nan 8.190 nan 0.000 0.425 110 T N 5.786 120.354 114.554 0.024 0.000 2.812 110 T HA 0.628 4.979 4.350 0.002 0.000 0.282 110 T C -0.571 174.178 174.700 0.082 0.000 0.990 110 T CA -0.210 61.918 62.100 0.048 0.000 0.960 110 T CB 1.150 70.002 68.868 -0.026 0.000 0.948 110 T HN 0.306 nan 8.240 nan 0.000 0.438 111 I N 3.259 123.892 120.570 0.104 0.000 2.307 111 I HA 0.593 4.764 4.170 0.002 0.000 0.289 111 I C 0.372 176.573 176.117 0.139 0.000 1.021 111 I CA 0.310 61.670 61.300 0.100 0.000 1.224 111 I CB 1.166 39.209 38.000 0.073 0.000 1.376 111 I HN 0.559 nan 8.210 nan 0.000 0.470 112 S N 2.975 118.772 115.700 0.162 0.000 2.587 112 S HA 0.444 4.915 4.470 0.002 0.000 0.269 112 S C 0.339 175.002 174.600 0.105 0.000 1.154 112 S CA -0.457 57.845 58.200 0.170 0.000 0.824 112 S CB 1.466 64.878 63.200 0.352 0.000 1.118 112 S HN 0.384 nan 8.310 nan 0.000 0.462 113 S N 0.859 116.578 115.700 0.030 0.000 2.524 113 S HA 0.175 4.646 4.470 0.002 0.000 0.216 113 S C 0.428 174.988 174.600 -0.067 0.000 0.987 113 S CA 0.136 58.330 58.200 -0.009 0.000 0.909 113 S CB 0.042 63.228 63.200 -0.024 0.000 0.781 113 S HN 0.782 nan 8.310 nan 0.000 0.521 114 T N 2.695 117.143 114.554 -0.177 0.000 2.928 114 T HA 0.143 4.494 4.350 0.002 0.000 0.305 114 T C 0.222 174.796 174.700 -0.209 0.000 1.035 114 T CA 0.156 62.012 62.100 -0.407 0.000 1.145 114 T CB 0.907 69.100 68.868 -1.125 0.000 0.963 114 T HN 0.178 nan 8.240 nan 0.000 0.545 115 S N 2.353 117.973 115.700 -0.134 0.000 2.610 115 S HA 0.290 4.761 4.470 0.002 0.000 0.273 115 S C 0.417 175.111 174.600 0.156 0.000 1.274 115 S CA -0.811 57.408 58.200 0.032 0.000 1.023 115 S CB 0.363 63.569 63.200 0.010 0.000 0.962 115 S HN 0.701 nan 8.310 nan 0.000 0.523 116 T N 3.814 118.507 114.554 0.233 0.000 2.946 116 T HA 0.218 4.570 4.350 0.002 0.000 0.311 116 T C -0.105 174.740 174.700 0.241 0.000 1.063 116 T CA 0.257 62.541 62.100 0.306 0.000 1.139 116 T CB 0.118 69.117 68.868 0.217 0.000 0.994 116 T HN 0.624 nan 8.240 nan 0.000 0.547 117 K N 1.253 121.833 120.400 0.301 0.000 2.589 117 K HA 0.473 4.794 4.320 0.002 0.000 0.253 117 K C 0.226 176.937 176.600 0.185 0.000 0.974 117 K CA -0.624 55.783 56.287 0.201 0.000 0.835 117 K CB 1.081 33.668 32.500 0.146 0.000 1.272 117 K HN 0.757 nan 8.250 nan 0.000 0.444 118 G N 3.349 112.230 108.800 0.135 0.000 2.716 118 G HA2 0.308 4.269 3.960 0.002 0.000 0.251 118 G HA3 0.308 4.269 3.960 0.002 0.000 0.251 118 G C -2.544 172.348 174.900 -0.014 0.000 1.224 118 G CA -0.789 44.347 45.100 0.059 0.000 0.891 118 G HN 0.427 nan 8.290 nan 0.000 0.561 119 P HA 0.389 nan 4.420 nan 0.000 0.296 119 P C -0.873 176.356 177.300 -0.118 0.000 1.310 119 P CA -0.692 62.368 63.100 -0.067 0.000 0.900 119 P CB 1.999 33.596 31.700 -0.171 0.000 1.111 120 S N 0.630 116.228 115.700 -0.170 0.000 2.480 120 S HA 0.419 4.890 4.470 0.002 0.000 0.286 120 S C -0.051 174.204 174.600 -0.575 0.000 1.180 120 S CA -0.593 57.371 58.200 -0.393 0.000 1.075 120 S CB 0.506 63.408 63.200 -0.496 0.000 0.996 120 S HN 0.166 nan 8.310 nan 0.000 0.487 121 V N 4.539 124.125 119.914 -0.547 0.000 2.347 121 V HA 0.474 4.595 4.120 0.002 0.000 0.280 121 V C -0.879 174.955 176.094 -0.433 0.000 1.021 121 V CA -0.556 61.502 62.300 -0.404 0.000 0.847 121 V CB -0.114 31.579 31.823 -0.217 0.000 0.990 121 V HN 0.682 nan 8.190 nan 0.000 0.444 122 F N 5.573 125.538 119.950 0.026 0.000 2.470 122 F HA 0.686 5.214 4.527 0.002 0.000 0.329 122 F C -2.209 173.619 175.800 0.047 0.000 1.072 122 F CA -3.061 54.959 58.000 0.034 0.000 0.989 122 F CB 1.267 40.289 39.000 0.037 0.000 1.193 122 F HN 0.280 nan 8.300 nan 0.000 0.481 123 P HA 0.308 nan 4.420 nan 0.000 0.278 123 P C -0.684 176.718 177.300 0.171 0.000 1.238 123 P CA -0.231 62.978 63.100 0.183 0.000 0.794 123 P CB 0.777 32.566 31.700 0.149 0.000 0.955 124 L N 1.583 122.909 121.223 0.171 0.000 2.599 124 L HA 0.451 4.792 4.340 0.002 0.000 0.241 124 L C 0.595 177.534 176.870 0.114 0.000 1.207 124 L CA -0.763 54.158 54.840 0.136 0.000 0.987 124 L CB 0.203 42.351 42.059 0.149 0.000 1.318 124 L HN 0.380 nan 8.230 nan 0.000 0.458 125 A N 2.447 125.325 122.820 0.097 0.000 2.483 125 A HA 0.489 4.810 4.320 0.002 0.000 0.238 125 A C -2.270 175.347 177.584 0.055 0.000 1.070 125 A CA -0.743 51.344 52.037 0.083 0.000 0.770 125 A CB -0.252 18.794 19.000 0.075 0.000 1.008 125 A HN 0.255 nan 8.150 nan 0.000 0.497 126 P HA 0.395 nan 4.420 nan 0.000 0.274 126 P C -0.109 177.206 177.300 0.024 0.000 1.231 126 P CA 0.053 63.165 63.100 0.021 0.000 0.790 126 P CB 1.214 32.920 31.700 0.011 0.000 0.951 127 S N -1.070 114.639 115.700 0.015 0.000 2.680 127 S HA 0.248 4.719 4.470 0.002 0.000 0.276 127 S C 1.067 175.673 174.600 0.010 0.000 1.189 127 S CA 0.082 58.291 58.200 0.016 0.000 0.909 127 S CB -0.167 63.043 63.200 0.017 0.000 1.227 127 S HN 0.319 nan 8.310 nan 0.000 0.501 128 S N 1.239 116.945 115.700 0.010 0.000 2.348 128 S HA -0.019 4.452 4.470 0.002 0.000 0.221 128 S C 1.337 175.940 174.600 0.005 0.000 1.033 128 S CA 0.830 59.034 58.200 0.007 0.000 1.010 128 S CB -0.729 62.475 63.200 0.007 0.000 0.891 128 S HN 0.588 nan 8.310 nan 0.000 0.442 129 K N 1.315 121.718 120.400 0.005 0.000 2.525 129 K HA 0.238 4.559 4.320 0.002 0.000 0.192 129 K C 1.756 178.358 176.600 0.003 0.000 1.029 129 K CA 0.611 56.900 56.287 0.003 0.000 1.029 129 K CB -0.068 32.434 32.500 0.003 0.000 0.814 129 K HN 0.507 nan 8.250 nan 0.000 0.503 130 S N -0.563 115.139 115.700 0.004 0.000 2.549 130 S HA 0.065 4.536 4.470 0.002 0.000 0.225 130 S C 0.245 174.843 174.600 -0.004 0.000 1.039 130 S CA -0.210 57.991 58.200 0.002 0.000 0.942 130 S CB 0.543 63.746 63.200 0.006 0.000 0.881 130 S HN 0.054 nan 8.310 nan 0.000 0.503 131 T N 2.264 116.816 114.554 -0.003 0.000 2.874 131 T HA 0.569 4.920 4.350 0.002 0.000 0.321 131 T C -1.021 173.677 174.700 -0.003 0.000 1.075 131 T CA -0.277 61.819 62.100 -0.006 0.000 0.966 131 T CB 1.242 70.107 68.868 -0.004 0.000 1.001 131 T HN 0.113 nan 8.240 nan 0.000 0.476 132 S N 2.137 117.834 115.700 -0.004 0.000 2.502 132 S HA 0.820 5.291 4.470 0.002 0.000 0.304 132 S C 0.959 175.557 174.600 -0.003 0.000 1.097 132 S CA -0.052 58.147 58.200 -0.002 0.000 1.045 132 S CB 1.688 64.888 63.200 -0.001 0.000 1.019 132 S HN 1.114 nan 8.310 nan 0.000 0.481 133 G N 2.912 111.711 108.800 -0.001 0.000 2.650 133 G HA2 -0.181 3.780 3.960 0.002 0.000 0.264 133 G HA3 -0.181 3.780 3.960 0.002 0.000 0.264 133 G C 0.694 175.593 174.900 -0.002 0.000 1.263 133 G CA 0.134 45.233 45.100 -0.001 0.000 0.960 133 G HN 1.285 nan 8.290 nan 0.000 0.548 134 G N -0.092 108.706 108.800 -0.004 0.000 3.062 134 G HA2 0.558 4.519 3.960 0.002 0.000 0.228 134 G HA3 0.558 4.519 3.960 0.002 0.000 0.228 134 G C 0.520 175.416 174.900 -0.007 0.000 1.094 134 G CA 1.787 46.884 45.100 -0.003 0.000 0.782 134 G HN 1.853 nan 8.290 nan 0.000 0.541 135 T N -1.547 113.000 114.554 -0.012 0.000 2.916 135 T HA 0.756 5.107 4.350 0.002 0.000 0.298 135 T C 0.034 174.716 174.700 -0.030 0.000 1.031 135 T CA -0.133 61.953 62.100 -0.022 0.000 0.993 135 T CB 2.305 71.155 68.868 -0.030 0.000 1.045 135 T HN 0.312 nan 8.240 nan 0.000 0.454 136 A N 1.921 124.716 122.820 -0.041 0.000 2.296 136 A HA 0.954 5.275 4.320 0.002 0.000 0.276 136 A C 0.460 177.997 177.584 -0.079 0.000 1.356 136 A CA -0.365 51.642 52.037 -0.050 0.000 0.825 136 A CB -0.303 18.669 19.000 -0.047 0.000 1.308 136 A HN 2.064 nan 8.150 nan 0.000 0.515 137 A N -1.066 121.703 122.820 -0.085 0.000 2.532 137 A HA 0.577 4.898 4.320 0.002 0.000 0.296 137 A C -0.798 176.731 177.584 -0.091 0.000 1.058 137 A CA 0.017 51.993 52.037 -0.103 0.000 0.729 137 A CB 0.306 19.277 19.000 -0.048 0.000 1.285 137 A HN 2.070 nan 8.150 nan 0.000 0.396 138 L N 0.005 121.142 121.223 -0.145 0.000 2.397 138 L HA 1.110 5.451 4.340 0.002 0.000 0.251 138 L C 0.054 176.905 176.870 -0.031 0.000 1.064 138 L CA -0.390 54.410 54.840 -0.065 0.000 0.859 138 L CB 1.747 43.765 42.059 -0.069 0.000 1.468 138 L HN 1.600 nan 8.230 nan 0.000 0.411 139 G N -1.038 107.873 108.800 0.185 0.000 2.490 139 G HA2 0.547 4.508 3.960 0.002 0.000 0.308 139 G HA3 0.547 4.508 3.960 0.002 0.000 0.308 139 G C -2.022 173.163 174.900 0.475 0.000 1.286 139 G CA -0.369 44.991 45.100 0.435 0.000 0.825 139 G HN 0.823 nan 8.290 nan 0.000 0.479 140 c N -0.652 118.201 118.600 0.421 0.000 2.626 140 c HA 0.741 5.312 4.570 0.002 0.000 0.310 140 c C -0.651 173.555 174.090 0.193 0.000 1.191 140 c CA -0.577 55.880 56.329 0.213 0.000 1.517 140 c CB 0.954 43.478 42.510 0.023 0.000 2.102 140 c HN 0.764 nan 8.230 nan 0.000 0.479 141 L N 3.602 124.929 121.223 0.174 0.000 2.277 141 L HA 0.599 4.940 4.340 0.002 0.000 0.284 141 L C -0.524 176.426 176.870 0.134 0.000 1.028 141 L CA 0.104 55.055 54.840 0.185 0.000 0.835 141 L CB 1.006 43.209 42.059 0.240 0.000 1.215 141 L HN 0.556 nan 8.230 nan 0.000 0.425 142 V N 5.089 125.073 119.914 0.116 0.000 2.322 142 V HA 0.341 4.462 4.120 0.002 0.000 0.258 142 V C 0.251 176.455 176.094 0.184 0.000 1.074 142 V CA -0.542 61.801 62.300 0.072 0.000 0.909 142 V CB 0.367 32.208 31.823 0.031 0.000 1.090 142 V HN 0.682 nan 8.190 nan 0.000 0.486 143 K N 3.223 123.700 120.400 0.128 0.000 2.159 143 K HA 0.482 4.803 4.320 0.002 0.000 0.266 143 K C -0.438 176.260 176.600 0.163 0.000 0.975 143 K CA -0.222 56.175 56.287 0.183 0.000 0.865 143 K CB 0.784 33.447 32.500 0.271 0.000 1.087 143 K HN 0.560 nan 8.250 nan 0.000 0.446 144 D N 2.352 122.828 120.400 0.126 0.000 3.133 144 D HA -0.224 4.417 4.640 0.002 0.000 0.239 144 D C -1.359 175.007 176.300 0.110 0.000 1.136 144 D CA 1.398 55.437 54.000 0.065 0.000 0.898 144 D CB -1.322 39.520 40.800 0.070 0.000 0.959 144 D HN 0.507 nan 8.370 nan 0.000 0.415 145 Y N -1.160 119.165 120.300 0.043 0.000 2.634 145 Y HA 0.846 5.397 4.550 0.002 0.000 0.340 145 Y C -1.084 174.956 175.900 0.233 0.000 1.058 145 Y CA -1.805 56.275 58.100 -0.033 0.000 1.081 145 Y CB 1.580 39.819 38.460 -0.368 0.000 1.295 145 Y HN 0.029 nan 8.280 nan 0.000 0.487 146 F N 1.896 121.975 119.950 0.215 0.000 2.669 146 F HA 0.633 5.161 4.527 0.002 0.000 0.315 146 F C -3.093 172.963 175.800 0.427 0.000 1.109 146 F CA -1.857 56.327 58.000 0.305 0.000 1.028 146 F CB 2.183 41.263 39.000 0.133 0.000 1.287 146 F HN 0.409 nan 8.300 nan 0.000 0.452 147 P HA 0.297 nan 4.420 nan 0.000 0.332 147 P C -0.951 176.364 177.300 0.025 0.000 1.298 147 P CA -0.320 62.418 63.100 -0.605 0.000 0.755 147 P CB 0.790 32.055 31.700 -0.725 0.000 1.465 148 E N 0.322 120.367 120.200 -0.259 0.000 2.408 148 E HA 0.194 4.545 4.350 0.002 0.000 0.259 148 E C -1.890 174.662 176.600 -0.080 0.000 1.110 148 E CA -0.829 55.479 56.400 -0.153 0.000 0.929 148 E CB -0.404 29.063 29.700 -0.389 0.000 0.971 148 E HN 0.394 nan 8.360 nan 0.000 0.438 149 P HA 0.356 nan 4.420 nan 0.000 0.290 149 P C -1.116 176.185 177.300 0.001 0.000 1.302 149 P CA -0.662 62.425 63.100 -0.022 0.000 0.893 149 P CB 1.735 33.405 31.700 -0.050 0.000 1.272 150 V N -0.183 119.692 119.914 -0.065 0.000 2.823 150 V HA 0.708 4.829 4.120 0.002 0.000 0.312 150 V C -0.758 175.277 176.094 -0.098 0.000 1.072 150 V CA -0.435 61.772 62.300 -0.156 0.000 0.937 150 V CB 1.994 33.500 31.823 -0.528 0.000 1.013 150 V HN 0.900 nan 8.190 nan 0.000 0.430 151 T N 2.949 117.449 114.554 -0.090 0.000 2.829 151 T HA 0.796 5.147 4.350 0.002 0.000 0.280 151 T C -1.021 173.635 174.700 -0.073 0.000 0.999 151 T CA -0.651 61.413 62.100 -0.059 0.000 0.983 151 T CB 1.503 70.343 68.868 -0.046 0.000 0.968 151 T HN 0.680 nan 8.240 nan 0.000 0.446 152 V N 3.404 123.290 119.914 -0.047 0.000 2.483 152 V HA 0.743 4.864 4.120 0.002 0.000 0.297 152 V C -0.013 176.053 176.094 -0.047 0.000 1.027 152 V CA -0.738 61.515 62.300 -0.079 0.000 0.855 152 V CB 1.490 33.293 31.823 -0.034 0.000 0.995 152 V HN 1.250 nan 8.190 nan 0.000 0.424 153 S N 2.900 118.528 115.700 -0.121 0.000 2.570 153 S HA 0.801 5.272 4.470 0.002 0.000 0.286 153 S C -1.634 172.882 174.600 -0.140 0.000 1.099 153 S CA -0.805 57.377 58.200 -0.030 0.000 0.913 153 S CB 1.706 64.902 63.200 -0.005 0.000 1.085 153 S HN 0.508 nan 8.310 nan 0.000 0.480 154 W N 1.395 122.707 121.300 0.019 0.000 2.475 154 W HA 0.536 5.197 4.660 0.002 0.000 0.317 154 W C 0.078 176.624 176.519 0.045 0.000 1.046 154 W CA -0.245 57.125 57.345 0.042 0.000 1.215 154 W CB 0.723 30.214 29.460 0.052 0.000 1.335 154 W HN 0.832 nan 8.180 nan 0.000 0.471 155 N N 2.137 120.975 118.700 0.230 0.000 2.725 155 N HA -0.246 4.495 4.740 0.002 0.000 0.251 155 N C 0.315 175.874 175.510 0.082 0.000 1.031 155 N CA 1.639 54.774 53.050 0.141 0.000 0.720 155 N CB -1.607 36.978 38.487 0.164 0.000 0.930 155 N HN 0.557 nan 8.380 nan 0.000 0.543 156 S N -3.285 112.443 115.700 0.047 0.000 3.358 156 S HA -0.205 4.266 4.470 0.002 0.000 0.309 156 S C 1.436 176.059 174.600 0.038 0.000 1.247 156 S CA 2.008 60.223 58.200 0.024 0.000 0.961 156 S CB -1.437 61.771 63.200 0.013 0.000 1.074 156 S HN 1.560 nan 8.310 nan 0.000 0.625 157 G N -0.322 108.518 108.800 0.067 0.000 2.307 157 G HA2 -0.041 3.920 3.960 0.002 0.000 0.210 157 G HA3 -0.041 3.920 3.960 0.002 0.000 0.210 157 G C 0.993 175.934 174.900 0.068 0.000 1.005 157 G CA 0.896 46.035 45.100 0.064 0.000 0.634 157 G HN 1.600 nan 8.290 nan 0.000 0.496 158 A N -0.387 122.472 122.820 0.066 0.000 1.958 158 A HA 0.252 4.573 4.320 0.002 0.000 0.221 158 A C 1.357 178.984 177.584 0.072 0.000 1.178 158 A CA 2.022 54.093 52.037 0.058 0.000 0.642 158 A CB -0.183 18.848 19.000 0.051 0.000 0.816 158 A HN 1.357 nan 8.150 nan 0.000 0.453 159 L N 0.426 121.719 121.223 0.117 0.000 2.272 159 L HA 0.492 4.833 4.340 0.002 0.000 0.289 159 L C 0.971 177.894 176.870 0.088 0.000 1.032 159 L CA 1.117 56.026 54.840 0.116 0.000 0.810 159 L CB 1.353 43.530 42.059 0.196 0.000 1.205 159 L HN 0.361 nan 8.230 nan 0.000 0.422 160 T N -1.069 113.497 114.554 0.020 0.000 3.029 160 T HA 0.142 4.493 4.350 0.002 0.000 0.256 160 T C 0.737 175.389 174.700 -0.080 0.000 0.914 160 T CA 0.341 62.433 62.100 -0.012 0.000 0.880 160 T CB -0.197 68.670 68.868 -0.001 0.000 1.246 160 T HN 0.461 nan 8.240 nan 0.000 0.523 161 S N 1.266 116.921 115.700 -0.076 0.000 2.515 161 S HA 0.437 4.908 4.470 0.002 0.000 0.285 161 S C 1.604 176.096 174.600 -0.180 0.000 1.265 161 S CA 0.836 58.973 58.200 -0.105 0.000 1.079 161 S CB -0.633 62.527 63.200 -0.066 0.000 0.877 161 S HN 1.528 nan 8.310 nan 0.000 0.493 162 G N 3.247 111.908 108.800 -0.231 0.000 2.153 162 G HA2 -0.217 3.744 3.960 0.002 0.000 0.252 162 G HA3 -0.217 3.744 3.960 0.002 0.000 0.252 162 G C 0.067 174.668 174.900 -0.499 0.000 0.994 162 G CA 0.167 45.069 45.100 -0.329 0.000 0.698 162 G HN 0.946 nan 8.290 nan 0.000 0.521 163 V N 2.535 122.171 119.914 -0.462 0.000 2.432 163 V HA 0.396 4.517 4.120 0.002 0.000 0.271 163 V C 0.164 175.976 176.094 -0.469 0.000 1.046 163 V CA -0.546 61.504 62.300 -0.418 0.000 0.945 163 V CB 1.065 32.754 31.823 -0.223 0.000 0.992 163 V HN 0.354 nan 8.190 nan 0.000 0.471 164 H N 2.796 121.771 119.070 -0.158 0.000 2.638 164 H HA 0.367 4.924 4.556 0.002 0.000 0.317 164 H C -0.214 174.972 175.328 -0.236 0.000 1.006 164 H CA -0.427 55.460 56.048 -0.268 0.000 1.222 164 H CB 1.683 31.208 29.762 -0.395 0.000 1.419 164 H HN 0.493 nan 8.280 nan 0.000 0.489 165 T N 5.680 120.192 114.554 -0.071 0.000 2.929 165 T HA 0.233 4.584 4.350 0.002 0.000 0.331 165 T C 0.463 175.147 174.700 -0.026 0.000 1.120 165 T CA -0.515 61.611 62.100 0.043 0.000 0.973 165 T CB -0.403 68.527 68.868 0.104 0.000 1.036 165 T HN 0.183 nan 8.240 nan 0.000 0.502 166 F N 3.540 123.568 119.950 0.129 0.000 2.496 166 F HA 0.304 4.832 4.527 0.002 0.000 0.344 166 F C -1.483 174.374 175.800 0.095 0.000 1.155 166 F CA -2.021 56.038 58.000 0.098 0.000 1.302 166 F CB -0.255 38.797 39.000 0.088 0.000 1.159 166 F HN 0.319 nan 8.300 nan 0.000 0.595 167 P HA 0.170 nan 4.420 nan 0.000 0.269 167 P C -1.022 176.400 177.300 0.203 0.000 1.215 167 P CA -0.356 62.855 63.100 0.185 0.000 0.780 167 P CB 0.453 32.244 31.700 0.151 0.000 0.898 168 A N 2.180 125.104 122.820 0.174 0.000 2.388 168 A HA 0.433 4.754 4.320 0.002 0.000 0.257 168 A C -0.216 177.503 177.584 0.225 0.000 1.095 168 A CA -0.169 51.996 52.037 0.213 0.000 0.791 168 A CB 0.013 19.126 19.000 0.188 0.000 1.029 168 A HN 0.362 nan 8.150 nan 0.000 0.489 169 V N 2.579 122.629 119.914 0.228 0.000 2.581 169 V HA 0.382 4.503 4.120 0.002 0.000 0.303 169 V C -0.321 175.874 176.094 0.167 0.000 1.041 169 V CA -0.680 61.729 62.300 0.183 0.000 0.907 169 V CB 1.529 33.412 31.823 0.099 0.000 0.994 169 V HN 0.814 nan 8.190 nan 0.000 0.442 170 L N 4.339 125.605 121.223 0.071 0.000 2.260 170 L HA 0.432 4.774 4.340 0.002 0.000 0.289 170 L C 0.288 177.082 176.870 -0.127 0.000 1.057 170 L CA 0.581 55.307 54.840 -0.191 0.000 0.811 170 L CB 0.812 42.716 42.059 -0.259 0.000 1.184 170 L HN 0.740 nan 8.230 nan 0.000 0.429 171 Q N 1.933 121.643 119.800 -0.149 0.000 2.316 171 Q HA 0.211 4.552 4.340 0.002 0.000 0.215 171 Q C 1.281 177.223 176.000 -0.096 0.000 1.020 171 Q CA 0.248 55.998 55.803 -0.089 0.000 0.970 171 Q CB 0.686 29.382 28.738 -0.070 0.000 1.187 171 Q HN 0.817 nan 8.270 nan 0.000 0.546 172 S N -0.656 115.004 115.700 -0.066 0.000 2.442 172 S HA -0.169 4.302 4.470 0.002 0.000 0.236 172 S C 1.709 176.263 174.600 -0.078 0.000 1.007 172 S CA 1.340 59.503 58.200 -0.062 0.000 0.965 172 S CB -0.327 62.847 63.200 -0.043 0.000 0.773 172 S HN 0.631 nan 8.310 nan 0.000 0.504 173 S N 0.576 116.222 115.700 -0.089 0.000 2.470 173 S HA 0.442 4.913 4.470 0.002 0.000 0.225 173 S C 1.667 176.176 174.600 -0.151 0.000 1.006 173 S CA 0.403 58.542 58.200 -0.101 0.000 0.934 173 S CB -0.471 62.678 63.200 -0.084 0.000 0.778 173 S HN 1.361 nan 8.310 nan 0.000 0.517 174 G N 0.577 109.266 108.800 -0.184 0.000 2.163 174 G HA2 -0.153 3.808 3.960 0.002 0.000 0.213 174 G HA3 -0.153 3.808 3.960 0.002 0.000 0.213 174 G C -0.199 174.512 174.900 -0.314 0.000 0.991 174 G CA -0.043 44.902 45.100 -0.259 0.000 0.653 174 G HN 0.478 nan 8.290 nan 0.000 0.518 175 L N -0.056 121.019 121.223 -0.246 0.000 2.334 175 L HA 0.718 5.060 4.340 0.002 0.000 0.272 175 L C 0.445 177.123 176.870 -0.321 0.000 1.020 175 L CA -1.578 53.147 54.840 -0.192 0.000 0.812 175 L CB 1.002 43.001 42.059 -0.100 0.000 1.264 175 L HN 0.050 nan 8.230 nan 0.000 0.439 176 Y N 0.307 120.406 120.300 -0.336 0.000 2.326 176 Y HA 0.476 5.027 4.550 0.002 0.000 0.324 176 Y C 0.570 176.203 175.900 -0.446 0.000 1.291 176 Y CA -0.028 57.770 58.100 -0.503 0.000 1.348 176 Y CB 1.724 39.657 38.460 -0.879 0.000 1.294 176 Y HN 0.494 nan 8.280 nan 0.000 0.525 177 S N 2.181 117.908 115.700 0.045 0.000 2.543 177 S HA 0.754 5.225 4.470 0.002 0.000 0.271 177 S C -1.951 172.790 174.600 0.235 0.000 1.148 177 S CA -0.659 57.641 58.200 0.167 0.000 0.914 177 S CB 0.463 63.725 63.200 0.103 0.000 1.096 177 S HN 0.652 nan 8.310 nan 0.000 0.471 178 L N 1.624 123.013 121.223 0.278 0.000 2.540 178 L HA 0.996 5.337 4.340 0.002 0.000 0.256 178 L C -0.733 176.266 176.870 0.215 0.000 1.001 178 L CA -0.527 54.457 54.840 0.241 0.000 0.843 178 L CB 1.593 43.816 42.059 0.274 0.000 1.436 178 L HN 0.622 nan 8.230 nan 0.000 0.410 179 S N -0.002 115.838 115.700 0.232 0.000 2.566 179 S HA 0.883 5.354 4.470 0.002 0.000 0.298 179 S C -0.532 174.302 174.600 0.390 0.000 1.083 179 S CA -0.359 57.995 58.200 0.257 0.000 0.978 179 S CB 1.573 64.881 63.200 0.181 0.000 1.073 179 S HN 1.128 nan 8.310 nan 0.000 0.491 180 S N 0.958 116.889 115.700 0.385 0.000 2.532 180 S HA 0.720 5.191 4.470 0.002 0.000 0.299 180 S C -0.588 174.326 174.600 0.524 0.000 1.105 180 S CA -0.534 57.950 58.200 0.473 0.000 1.018 180 S CB 0.553 64.050 63.200 0.496 0.000 1.021 180 S HN 1.546 nan 8.310 nan 0.000 0.483 181 V N 2.330 122.458 119.914 0.357 0.000 2.864 181 V HA 0.987 5.108 4.120 0.002 0.000 0.314 181 V C -0.621 175.346 176.094 -0.212 0.000 1.073 181 V CA -0.769 61.614 62.300 0.138 0.000 0.956 181 V CB 1.469 33.428 31.823 0.225 0.000 1.023 181 V HN 0.769 nan 8.190 nan 0.000 0.435 182 V N 2.858 122.496 119.914 -0.461 0.000 2.733 182 V HA 0.736 4.857 4.120 0.002 0.000 0.306 182 V C -0.019 175.822 176.094 -0.422 0.000 1.084 182 V CA 0.478 62.411 62.300 -0.611 0.000 0.905 182 V CB 2.481 33.627 31.823 -1.128 0.000 1.010 182 V HN 1.405 nan 8.190 nan 0.000 0.424 183 T N 4.451 118.827 114.554 -0.298 0.000 2.744 183 T HA 0.725 5.076 4.350 0.002 0.000 0.291 183 T C -0.264 174.300 174.700 -0.227 0.000 0.957 183 T CA -0.168 61.807 62.100 -0.209 0.000 1.002 183 T CB 1.081 69.883 68.868 -0.109 0.000 0.919 183 T HN 1.424 nan 8.240 nan 0.000 0.468 184 V N 0.003 119.779 119.914 -0.231 0.000 3.046 184 V HA 0.818 4.939 4.120 0.002 0.000 0.316 184 V C -3.119 172.924 176.094 -0.084 0.000 1.104 184 V CA -3.521 58.667 62.300 -0.187 0.000 1.006 184 V CB 1.542 33.153 31.823 -0.354 0.000 1.058 184 V HN 0.569 nan 8.190 nan 0.000 0.440 185 P HA 0.158 nan 4.420 nan 0.000 0.262 185 P C 0.956 178.263 177.300 0.011 0.000 1.199 185 P CA 0.553 63.655 63.100 0.004 0.000 0.763 185 P CB 0.841 32.559 31.700 0.030 0.000 0.790 186 S N 1.274 116.975 115.700 0.001 0.000 2.469 186 S HA -0.121 4.350 4.470 0.002 0.000 0.238 186 S C 0.983 175.596 174.600 0.022 0.000 0.998 186 S CA 0.899 59.103 58.200 0.007 0.000 0.957 186 S CB -0.820 62.381 63.200 0.002 0.000 0.764 186 S HN 0.463 nan 8.310 nan 0.000 0.514 187 S N 0.902 116.618 115.700 0.026 0.000 2.694 187 S HA 0.599 5.070 4.470 0.002 0.000 0.211 187 S C 0.332 174.958 174.600 0.043 0.000 1.328 187 S CA -0.088 58.130 58.200 0.030 0.000 1.236 187 S CB -0.071 63.142 63.200 0.021 0.000 1.121 187 S HN 0.765 nan 8.310 nan 0.000 0.517 188 S N -0.222 115.518 115.700 0.065 0.000 2.843 188 S HA 0.136 4.607 4.470 0.002 0.000 0.194 188 S C 0.600 175.286 174.600 0.143 0.000 0.785 188 S CA -0.360 57.892 58.200 0.086 0.000 1.333 188 S CB -1.212 62.046 63.200 0.097 0.000 1.290 188 S HN 0.388 nan 8.310 nan 0.000 0.563 189 L N 1.504 122.807 121.223 0.133 0.000 2.007 189 L HA 0.238 4.579 4.340 0.002 0.000 0.205 189 L C 2.622 179.581 176.870 0.149 0.000 1.073 189 L CA 1.816 56.764 54.840 0.181 0.000 0.744 189 L CB -0.731 41.392 42.059 0.106 0.000 0.898 189 L HN 0.569 nan 8.230 nan 0.000 0.435 190 G N -2.052 106.801 108.800 0.087 0.000 2.956 190 G HA2 -0.038 3.923 3.960 0.002 0.000 0.207 190 G HA3 -0.038 3.923 3.960 0.002 0.000 0.207 190 G C 1.235 176.158 174.900 0.038 0.000 1.162 190 G CA 0.667 45.804 45.100 0.062 0.000 0.796 190 G HN 0.257 nan 8.290 nan 0.000 0.527 191 T N -0.683 113.890 114.554 0.032 0.000 3.087 191 T HA 0.111 4.462 4.350 0.002 0.000 0.237 191 T C 0.929 175.602 174.700 -0.045 0.000 0.990 191 T CA 0.052 62.153 62.100 0.000 0.000 1.160 191 T CB 0.138 69.009 68.868 0.006 0.000 0.923 191 T HN 0.276 nan 8.240 nan 0.000 0.442 192 Q N 3.352 123.104 119.800 -0.080 0.000 2.314 192 Q HA 0.276 4.617 4.340 0.002 0.000 0.258 192 Q C -0.424 175.315 176.000 -0.435 0.000 0.954 192 Q CA -0.106 55.537 55.803 -0.267 0.000 0.890 192 Q CB 0.619 29.154 28.738 -0.338 0.000 1.210 192 Q HN 0.415 nan 8.270 nan 0.000 0.410 193 T N 1.868 116.173 114.554 -0.415 0.000 2.771 193 T HA 0.495 4.846 4.350 0.002 0.000 0.291 193 T C -0.808 173.639 174.700 -0.422 0.000 0.954 193 T CA -0.442 61.484 62.100 -0.289 0.000 1.045 193 T CB 0.252 69.048 68.868 -0.119 0.000 0.917 193 T HN 0.426 nan 8.240 nan 0.000 0.484 194 Y N 2.620 122.994 120.300 0.124 0.000 2.326 194 Y HA 0.610 5.161 4.550 0.002 0.000 0.331 194 Y C 0.040 176.087 175.900 0.244 0.000 0.962 194 Y CA -1.476 56.756 58.100 0.221 0.000 1.167 194 Y CB 1.220 39.826 38.460 0.242 0.000 1.148 194 Y HN 0.608 nan 8.280 nan 0.000 0.463 195 I N 3.821 124.593 120.570 0.337 0.000 2.498 195 I HA 0.419 4.590 4.170 0.002 0.000 0.290 195 I C -0.614 175.427 176.117 -0.125 0.000 1.032 195 I CA -0.996 60.363 61.300 0.098 0.000 1.073 195 I CB 1.563 39.581 38.000 0.031 0.000 1.251 195 I HN 0.652 nan 8.210 nan 0.000 0.426 196 c N 2.786 121.074 118.600 -0.519 0.000 2.319 196 c HA 0.590 5.161 4.570 0.002 0.000 0.335 196 c C -0.247 173.547 174.090 -0.493 0.000 1.274 196 c CA -0.831 54.906 56.329 -0.987 0.000 1.806 196 c CB -0.390 41.152 42.510 -1.614 0.000 2.329 196 c HN 0.796 nan 8.230 nan 0.000 0.524 197 N N 2.297 120.761 118.700 -0.394 0.000 2.485 197 N HA 0.512 5.253 4.740 0.002 0.000 0.243 197 N C -0.831 174.557 175.510 -0.203 0.000 0.987 197 N CA -0.400 52.516 53.050 -0.223 0.000 0.940 197 N CB 1.549 39.952 38.487 -0.140 0.000 1.122 197 N HN 0.647 nan 8.380 nan 0.000 0.509 198 V N 2.221 122.028 119.914 -0.178 0.000 2.394 198 V HA 0.368 4.489 4.120 0.002 0.000 0.282 198 V C -0.191 175.836 176.094 -0.111 0.000 1.031 198 V CA -0.681 61.526 62.300 -0.156 0.000 0.881 198 V CB 1.080 32.802 31.823 -0.167 0.000 0.982 198 V HN 0.672 nan 8.190 nan 0.000 0.451 199 N N 2.225 120.867 118.700 -0.096 0.000 2.399 199 N HA 0.320 5.061 4.740 0.002 0.000 0.284 199 N C -0.907 174.578 175.510 -0.041 0.000 1.025 199 N CA -0.512 52.500 53.050 -0.064 0.000 0.885 199 N CB 1.116 39.566 38.487 -0.061 0.000 1.339 199 N HN 0.785 nan 8.380 nan 0.000 0.487 200 H N 3.899 122.886 119.070 -0.138 0.000 2.645 200 H HA 0.241 4.798 4.556 0.002 0.000 0.257 200 H C 0.184 175.464 175.328 -0.081 0.000 1.269 200 H CA -0.254 55.705 56.048 -0.148 0.000 1.409 200 H CB 0.676 30.330 29.762 -0.181 0.000 1.434 200 H HN 0.605 nan 8.280 nan 0.000 0.505 201 K N 2.338 122.577 120.400 -0.268 0.000 2.074 201 K HA -0.117 4.204 4.320 0.002 0.000 0.209 201 K C -1.004 175.435 176.600 -0.267 0.000 1.048 201 K CA 1.477 57.637 56.287 -0.213 0.000 0.926 201 K CB -0.614 31.796 32.500 -0.150 0.000 0.713 201 K HN 0.442 nan 8.250 nan 0.000 0.444 202 P HA -0.154 nan 4.420 nan 0.000 0.218 202 P C 0.943 178.154 177.300 -0.150 0.000 1.146 202 P CA 1.520 64.436 63.100 -0.307 0.000 0.813 202 P CB 0.073 31.545 31.700 -0.380 0.000 0.778 203 S N -3.557 112.069 115.700 -0.123 0.000 2.578 203 S HA 0.146 4.617 4.470 0.002 0.000 0.231 203 S C 0.631 175.260 174.600 0.049 0.000 0.994 203 S CA -0.378 57.877 58.200 0.093 0.000 0.956 203 S CB -0.843 62.545 63.200 0.313 0.000 0.870 203 S HN -0.059 nan 8.310 nan 0.000 0.494 204 N N 1.457 120.146 118.700 -0.017 0.000 2.708 204 N HA -0.118 4.623 4.740 0.002 0.000 0.249 204 N C -1.005 174.509 175.510 0.007 0.000 1.097 204 N CA 1.377 54.418 53.050 -0.015 0.000 0.710 204 N CB -1.965 36.515 38.487 -0.011 0.000 1.032 204 N HN 0.555 nan 8.380 nan 0.000 0.551 205 T N 0.993 115.568 114.554 0.035 0.000 2.744 205 T HA 0.351 4.702 4.350 0.002 0.000 0.291 205 T C 0.595 175.294 174.700 -0.001 0.000 0.957 205 T CA -0.290 61.827 62.100 0.028 0.000 1.002 205 T CB 1.853 70.754 68.868 0.055 0.000 0.919 205 T HN 0.014 nan 8.240 nan 0.000 0.468 206 K N 2.433 122.821 120.400 -0.021 0.000 2.292 206 K HA 0.709 5.030 4.320 0.002 0.000 0.257 206 K C -1.241 175.329 176.600 -0.050 0.000 0.940 206 K CA -0.682 55.582 56.287 -0.039 0.000 0.811 206 K CB 1.672 34.150 32.500 -0.036 0.000 1.120 206 K HN 0.313 nan 8.250 nan 0.000 0.428 207 V N 2.686 122.557 119.914 -0.072 0.000 2.760 207 V HA 0.306 4.427 4.120 0.002 0.000 0.309 207 V C -1.204 174.831 176.094 -0.098 0.000 1.077 207 V CA -0.997 61.254 62.300 -0.082 0.000 0.910 207 V CB 2.184 33.946 31.823 -0.100 0.000 1.008 207 V HN 0.745 nan 8.190 nan 0.000 0.424 208 D N 3.458 123.808 120.400 -0.083 0.000 2.425 208 D HA 0.406 5.047 4.640 0.002 0.000 0.240 208 D C -0.594 175.660 176.300 -0.078 0.000 1.080 208 D CA -0.384 53.563 54.000 -0.090 0.000 0.836 208 D CB 2.562 43.325 40.800 -0.063 0.000 1.125 208 D HN 0.453 nan 8.370 nan 0.000 0.525 209 K N 1.966 122.306 120.400 -0.101 0.000 2.413 209 K HA 0.222 4.543 4.320 0.002 0.000 0.257 209 K C -0.398 176.186 176.600 -0.026 0.000 0.946 209 K CA -0.789 55.462 56.287 -0.059 0.000 0.823 209 K CB 1.698 34.160 32.500 -0.063 0.000 1.109 209 K HN 0.102 nan 8.250 nan 0.000 0.427 210 K N 3.491 123.904 120.400 0.022 0.000 2.322 210 K HA 0.161 4.482 4.320 0.002 0.000 0.283 210 K C -0.963 175.705 176.600 0.114 0.000 1.042 210 K CA -0.440 55.892 56.287 0.074 0.000 0.958 210 K CB 0.812 33.349 32.500 0.062 0.000 0.984 210 K HN 0.320 nan 8.250 nan 0.000 0.473 211 V N 6.356 126.386 119.914 0.193 0.000 2.259 211 V HA 0.126 4.247 4.120 0.002 0.000 0.267 211 V C -0.230 175.989 176.094 0.208 0.000 1.051 211 V CA -0.653 61.775 62.300 0.213 0.000 0.830 211 V CB 0.430 32.435 31.823 0.304 0.000 1.080 211 V HN 0.841 nan 8.190 nan 0.000 0.467 212 E N 4.865 125.154 120.200 0.149 0.000 2.222 212 E HA 0.620 4.971 4.350 0.002 0.000 0.272 212 E C -2.816 173.846 176.600 0.104 0.000 0.982 212 E CA -2.431 54.047 56.400 0.131 0.000 0.842 212 E CB 1.240 30.999 29.700 0.098 0.000 1.144 212 E HN 0.275 nan 8.360 nan 0.000 0.397 213 P HA -0.070 nan 4.420 nan 0.000 0.269 213 P C -0.724 176.610 177.300 0.056 0.000 1.211 213 P CA 0.114 63.255 63.100 0.068 0.000 0.781 213 P CB 0.386 32.123 31.700 0.061 0.000 0.877 214 K N 0.445 120.873 120.400 0.046 0.000 2.414 214 K HA 0.060 4.381 4.320 0.002 0.000 0.272 214 K C 1.050 177.670 176.600 0.033 0.000 0.993 214 K CA 0.070 56.379 56.287 0.037 0.000 0.964 214 K CB 0.041 32.559 32.500 0.030 0.000 0.925 214 K HN 0.252 nan 8.250 nan 0.000 0.487 215 S N 1.627 117.345 115.700 0.029 0.000 3.009 215 S HA -0.061 4.410 4.470 0.002 0.000 0.243 215 S C 0.372 174.984 174.600 0.020 0.000 1.012 215 S CA -0.262 57.953 58.200 0.025 0.000 1.113 215 S CB -0.641 62.573 63.200 0.023 0.000 0.827 215 S HN 0.585 nan 8.310 nan 0.000 0.495 216 C N 1.401 120.713 119.300 0.020 0.000 3.089 216 C HA 0.375 4.836 4.460 0.002 0.000 0.548 216 C C 0.988 175.988 174.990 0.016 0.000 1.205 216 C CA -0.380 58.647 59.018 0.016 0.000 1.398 216 C CB -1.858 25.891 27.740 0.015 0.000 1.764 216 C HN 0.733 nan 8.230 nan 0.000 0.638 217 D N 0.145 120.555 120.400 0.016 0.000 2.829 217 D HA 0.182 4.823 4.640 0.002 0.000 0.250 217 D C 0.479 176.787 176.300 0.013 0.000 1.304 217 D CA 0.714 54.723 54.000 0.015 0.000 1.197 217 D CB 0.534 41.345 40.800 0.018 0.000 1.501 217 D HN 0.252 nan 8.370 nan 0.000 0.424 218 K N 0.000 120.408 120.400 0.014 0.000 2.780 218 K HA 0.000 4.321 4.320 0.002 0.000 0.191 218 K CA 0.000 56.294 56.287 0.012 0.000 0.838 218 K CB 0.000 32.507 32.500 0.012 0.000 1.064 218 K HN 0.000 nan 8.250 nan 0.000 0.543