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 2p8m_1_B DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPSXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYTcNVNH DATA SEQUENCE KPSNTKVDKR VEP 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 0.043 0.000 0.893 1 R CA 0.000 56.115 56.100 0.025 0.000 0.921 1 R CB 0.000 30.305 30.300 0.008 0.000 0.687 2 I N 2.533 123.120 120.570 0.028 0.000 2.441 2 I HA 0.239 4.407 4.170 -0.004 0.000 0.287 2 I C -0.057 176.112 176.117 0.087 0.000 1.049 2 I CA 0.117 61.462 61.300 0.075 0.000 1.381 2 I CB 1.501 39.450 38.000 -0.085 0.000 1.409 2 I HN 0.591 nan 8.210 nan 0.000 0.523 3 T N 4.505 119.143 114.554 0.139 0.000 2.993 3 T HA 0.743 5.090 4.350 -0.004 0.000 0.312 3 T C -0.874 173.926 174.700 0.166 0.000 1.115 3 T CA -0.834 61.340 62.100 0.124 0.000 1.027 3 T CB 1.455 70.374 68.868 0.085 0.000 1.116 3 T HN 0.256 nan 8.240 nan 0.000 0.464 4 L N 1.460 122.777 121.223 0.158 0.000 2.333 4 L HA 0.815 5.152 4.340 -0.004 0.000 0.263 4 L C -0.197 176.746 176.870 0.121 0.000 1.014 4 L CA -0.867 54.072 54.840 0.165 0.000 0.820 4 L CB 2.237 44.386 42.059 0.149 0.000 1.352 4 L HN 0.743 nan 8.230 nan 0.000 0.421 5 K N 1.030 121.493 120.400 0.105 0.000 2.553 5 K HA 0.476 4.794 4.320 -0.004 0.000 0.250 5 K C -1.498 175.168 176.600 0.110 0.000 0.953 5 K CA -0.631 55.715 56.287 0.098 0.000 0.800 5 K CB 1.859 34.404 32.500 0.075 0.000 1.243 5 K HN 0.572 nan 8.250 nan 0.000 0.435 6 E N 1.062 121.346 120.200 0.139 0.000 2.313 6 E HA 0.364 4.712 4.350 -0.004 0.000 0.272 6 E C -0.725 175.970 176.600 0.158 0.000 1.038 6 E CA -0.366 56.164 56.400 0.217 0.000 0.863 6 E CB 1.589 31.470 29.700 0.301 0.000 1.060 6 E HN 0.557 nan 8.360 nan 0.000 0.402 7 S N 0.157 115.948 115.700 0.152 0.000 2.607 7 S HA 0.946 5.413 4.470 -0.004 0.000 0.273 7 S C 0.033 174.658 174.600 0.042 0.000 1.148 7 S CA -0.370 57.877 58.200 0.078 0.000 0.833 7 S CB 2.028 65.261 63.200 0.055 0.000 1.130 7 S HN 0.910 nan 8.310 nan 0.000 0.470 8 G N 0.355 109.160 108.800 0.008 0.000 2.339 8 G HA2 0.352 4.310 3.960 -0.004 0.000 0.275 8 G HA3 0.352 4.310 3.960 -0.004 0.000 0.275 8 G C -3.440 171.444 174.900 -0.027 0.000 1.323 8 G CA -0.343 44.740 45.100 -0.028 0.000 0.927 8 G HN 0.839 nan 8.290 nan 0.000 0.486 9 P HA 0.356 nan 4.420 nan 0.000 0.293 9 P C -2.116 175.172 177.300 -0.020 0.000 1.313 9 P CA -1.364 61.720 63.100 -0.026 0.000 0.787 9 P CB 2.224 33.906 31.700 -0.031 0.000 0.910 10 P HA 0.039 nan 4.420 nan 0.000 0.229 10 P C 0.033 177.360 177.300 0.044 0.000 1.160 10 P CA 0.615 63.727 63.100 0.020 0.000 0.777 10 P CB 0.496 32.207 31.700 0.019 0.000 0.814 11 L N -0.007 121.247 121.223 0.052 0.000 2.349 11 L HA 0.394 4.731 4.340 -0.004 0.000 0.278 11 L C -0.307 176.604 176.870 0.069 0.000 0.996 11 L CA -0.686 54.216 54.840 0.103 0.000 0.825 11 L CB 2.256 44.408 42.059 0.155 0.000 1.243 11 L HN -0.316 nan 8.230 nan 0.000 0.412 12 V N 2.661 122.612 119.914 0.062 0.000 2.925 12 V HA 0.516 4.633 4.120 -0.004 0.000 0.311 12 V C -0.319 175.785 176.094 0.017 0.000 1.104 12 V CA -1.084 61.227 62.300 0.019 0.000 0.954 12 V CB 2.540 34.350 31.823 -0.022 0.000 1.022 12 V HN 0.518 nan 8.190 nan 0.000 0.427 13 K N 4.033 124.430 120.400 -0.005 0.000 2.174 13 K HA 0.489 4.807 4.320 -0.004 0.000 0.275 13 K C -2.682 173.901 176.600 -0.029 0.000 1.015 13 K CA -1.865 54.408 56.287 -0.023 0.000 0.933 13 K CB 1.034 33.517 32.500 -0.030 0.000 1.025 13 K HN 0.324 nan 8.250 nan 0.000 0.463 14 P HA -0.070 nan 4.420 nan 0.000 0.263 14 P C -0.399 176.883 177.300 -0.031 0.000 1.175 14 P CA 0.758 63.839 63.100 -0.032 0.000 0.761 14 P CB 0.595 32.272 31.700 -0.039 0.000 0.794 15 T N -0.300 114.236 114.554 -0.029 0.000 11.811 15 T HA -0.217 4.131 4.350 -0.004 0.000 0.388 15 T C 0.694 175.375 174.700 -0.033 0.000 1.661 15 T CA 0.881 62.963 62.100 -0.029 0.000 2.701 15 T CB -1.642 67.209 68.868 -0.029 0.000 2.550 15 T HN 0.520 nan 8.240 nan 0.000 0.719 16 Q N 1.399 121.179 119.800 -0.034 0.000 2.726 16 Q HA 0.341 4.679 4.340 -0.004 0.000 0.242 16 Q C 0.140 176.112 176.000 -0.047 0.000 1.130 16 Q CA 0.756 56.537 55.803 -0.037 0.000 1.031 16 Q CB 0.186 28.903 28.738 -0.034 0.000 1.326 16 Q HN 0.413 nan 8.270 nan 0.000 0.572 17 T N 0.943 115.465 114.554 -0.054 0.000 2.859 17 T HA 0.445 4.793 4.350 -0.004 0.000 0.281 17 T C -1.062 173.584 174.700 -0.090 0.000 1.005 17 T CA -0.628 61.429 62.100 -0.071 0.000 1.025 17 T CB 0.746 69.574 68.868 -0.068 0.000 0.977 17 T HN 0.275 nan 8.240 nan 0.000 0.458 18 L N 3.470 124.618 121.223 -0.125 0.000 2.272 18 L HA 0.585 4.922 4.340 -0.004 0.000 0.289 18 L C -0.341 176.407 176.870 -0.204 0.000 1.032 18 L CA 0.198 54.933 54.840 -0.174 0.000 0.810 18 L CB 1.180 43.095 42.059 -0.240 0.000 1.205 18 L HN 0.556 nan 8.230 nan 0.000 0.422 19 T N 6.609 121.054 114.554 -0.182 0.000 2.786 19 T HA 0.617 4.965 4.350 -0.004 0.000 0.283 19 T C -0.455 174.124 174.700 -0.201 0.000 0.992 19 T CA -0.291 61.700 62.100 -0.181 0.000 0.954 19 T CB 0.747 69.548 68.868 -0.112 0.000 0.934 19 T HN 0.441 nan 8.240 nan 0.000 0.440 20 L N 2.569 123.625 121.223 -0.279 0.000 2.354 20 L HA 0.697 5.035 4.340 -0.004 0.000 0.269 20 L C 0.027 176.851 176.870 -0.076 0.000 1.005 20 L CA -0.884 53.809 54.840 -0.246 0.000 0.819 20 L CB 2.387 44.127 42.059 -0.532 0.000 1.311 20 L HN 0.542 nan 8.230 nan 0.000 0.423 21 T N 0.146 114.772 114.554 0.120 0.000 2.863 21 T HA 0.275 4.623 4.350 -0.004 0.000 0.285 21 T C -1.100 173.822 174.700 0.370 0.000 1.009 21 T CA -0.386 61.848 62.100 0.223 0.000 0.989 21 T CB 1.770 70.697 68.868 0.098 0.000 1.004 21 T HN 0.600 nan 8.240 nan 0.000 0.455 22 c N 3.432 122.264 118.600 0.387 0.000 2.271 22 c HA 0.687 5.255 4.570 -0.004 0.000 0.323 22 c C 0.118 174.297 174.090 0.148 0.000 1.245 22 c CA -0.348 56.125 56.329 0.240 0.000 1.548 22 c CB -1.167 41.406 42.510 0.105 0.000 2.214 22 c HN 0.882 nan 8.230 nan 0.000 0.477 23 S N 5.676 121.413 115.700 0.062 0.000 2.442 23 S HA 0.801 5.269 4.470 -0.004 0.000 0.297 23 S C -0.539 174.033 174.600 -0.048 0.000 1.131 23 S CA -0.384 57.752 58.200 -0.106 0.000 1.092 23 S CB 0.613 63.762 63.200 -0.086 0.000 0.998 23 S HN 0.727 nan 8.310 nan 0.000 0.478 24 F N 0.172 120.051 119.950 -0.117 0.000 2.679 24 F HA 0.951 5.476 4.527 -0.003 0.000 0.341 24 F C -0.113 175.545 175.800 -0.237 0.000 1.095 24 F CA -1.184 56.711 58.000 -0.174 0.000 1.004 24 F CB 1.065 39.897 39.000 -0.281 0.000 1.388 24 F HN 0.521 nan 8.300 nan 0.000 0.505 25 S N -1.276 114.476 115.700 0.087 0.000 2.565 25 S HA 0.565 5.033 4.470 -0.004 0.000 0.274 25 S C -0.196 174.447 174.600 0.071 0.000 1.144 25 S CA -0.163 58.041 58.200 0.007 0.000 0.849 25 S CB 0.959 64.149 63.200 -0.017 0.000 1.103 25 S HN 2.603 nan 8.310 nan 0.000 0.455 26 G N 0.578 109.420 108.800 0.069 0.000 2.195 26 G HA2 0.029 3.987 3.960 -0.004 0.000 0.224 26 G HA3 0.029 3.987 3.960 -0.004 0.000 0.224 26 G C -0.120 174.916 174.900 0.227 0.000 0.990 26 G CA 0.508 45.683 45.100 0.124 0.000 0.639 26 G HN 2.160 nan 8.290 nan 0.000 0.514 27 F N -0.195 119.815 119.950 0.099 0.000 2.773 27 F HA 0.771 5.296 4.527 -0.002 0.000 0.314 27 F C -0.570 175.351 175.800 0.201 0.000 1.160 27 F CA -0.709 57.344 58.000 0.087 0.000 0.920 27 F CB 0.985 39.988 39.000 0.004 0.000 1.323 27 F HN 0.754 nan 8.300 nan 0.000 0.457 28 S N 1.590 117.482 115.700 0.321 0.000 2.536 28 S HA 0.549 5.017 4.470 -0.004 0.000 0.287 28 S C -0.740 174.056 174.600 0.326 0.000 1.101 28 S CA -0.757 57.594 58.200 0.252 0.000 0.950 28 S CB 1.862 65.173 63.200 0.184 0.000 1.056 28 S HN 0.888 nan 8.310 nan 0.000 0.481 29 L N 2.604 124.002 121.223 0.290 0.000 2.798 29 L HA 0.300 4.638 4.340 -0.004 0.000 0.254 29 L C 1.488 178.470 176.870 0.186 0.000 1.176 29 L CA 0.687 55.666 54.840 0.232 0.000 0.991 29 L CB -1.078 41.129 42.059 0.247 0.000 1.225 29 L HN 0.977 nan 8.230 nan 0.000 0.420 30 S N -1.681 114.132 115.700 0.188 0.000 2.603 30 S HA 0.088 4.555 4.470 -0.004 0.000 0.232 30 S C 0.777 175.478 174.600 0.167 0.000 1.016 30 S CA -0.296 57.997 58.200 0.156 0.000 0.976 30 S CB 0.144 63.423 63.200 0.133 0.000 0.921 30 S HN 0.389 nan 8.310 nan 0.000 0.516 31 D N 1.592 122.102 120.400 0.184 0.000 2.413 31 D HA 0.173 4.811 4.640 -0.004 0.000 0.237 31 D C 0.006 176.453 176.300 0.245 0.000 1.171 31 D CA -0.055 54.061 54.000 0.193 0.000 0.839 31 D CB -0.767 40.143 40.800 0.183 0.000 0.950 31 D HN 0.377 nan 8.370 nan 0.000 0.499 32 F N 1.002 120.986 119.950 0.056 0.000 2.071 32 F HA -0.179 4.346 4.527 -0.004 0.000 0.401 32 F C 1.185 176.999 175.800 0.023 0.000 1.162 32 F CA 0.779 58.800 58.000 0.034 0.000 1.315 32 F CB -0.858 38.155 39.000 0.021 0.000 2.060 32 F HN 0.306 nan 8.300 nan 0.000 0.735 33 G N 2.498 110.919 108.800 -0.631 0.000 2.267 33 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.257 33 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.257 33 G C 0.360 175.147 174.900 -0.188 0.000 0.998 33 G CA 0.064 44.817 45.100 -0.579 0.000 0.620 33 G HN 1.492 nan 8.290 nan 0.000 0.529 34 V N 0.812 120.639 119.914 -0.144 0.000 3.178 34 V HA 0.505 4.623 4.120 -0.004 0.000 0.306 34 V C 1.196 177.189 176.094 -0.168 0.000 1.107 34 V CA 1.159 63.335 62.300 -0.206 0.000 1.195 34 V CB 1.188 32.938 31.823 -0.123 0.000 0.993 34 V HN 1.511 nan 8.190 nan 0.000 0.493 35 G N 1.316 109.829 108.800 -0.479 0.000 2.576 35 G HA2 0.513 4.470 3.960 -0.004 0.000 0.290 35 G HA3 0.513 4.470 3.960 -0.004 0.000 0.290 35 G C -2.380 172.177 174.900 -0.572 0.000 1.442 35 G CA -0.786 44.057 45.100 -0.429 0.000 0.792 35 G HN 0.560 nan 8.290 nan 0.000 0.491 36 W N -0.280 120.824 121.300 -0.326 0.000 2.656 36 W HA 0.749 5.407 4.660 -0.003 0.000 0.327 36 W C -0.689 175.698 176.519 -0.220 0.000 1.041 36 W CA -0.561 56.667 57.345 -0.195 0.000 1.229 36 W CB 2.268 31.648 29.460 -0.133 0.000 1.397 36 W HN 0.336 nan 8.180 nan 0.000 0.479 37 I N 3.868 124.566 120.570 0.213 0.000 2.686 37 I HA 0.480 4.648 4.170 -0.004 0.000 0.295 37 I C -0.239 176.072 176.117 0.324 0.000 1.114 37 I CA -1.129 60.314 61.300 0.239 0.000 1.038 37 I CB 1.854 40.049 38.000 0.325 0.000 1.238 37 I HN 0.337 nan 8.210 nan 0.000 0.420 38 R N 4.920 125.503 120.500 0.138 0.000 2.854 38 R HA 0.705 5.043 4.340 -0.004 0.000 0.271 38 R C -1.487 174.814 176.300 0.001 0.000 0.996 38 R CA -0.727 55.279 56.100 -0.157 0.000 0.961 38 R CB 2.197 32.073 30.300 -0.706 0.000 1.182 38 R HN 0.739 nan 8.270 nan 0.000 0.479 39 Q N 2.546 122.308 119.800 -0.063 0.000 2.294 39 Q HA 0.417 4.755 4.340 -0.004 0.000 0.264 39 Q C -2.624 173.373 176.000 -0.005 0.000 0.992 39 Q CA -2.002 53.839 55.803 0.064 0.000 0.747 39 Q CB 2.800 31.695 28.738 0.261 0.000 1.262 39 Q HN 0.432 nan 8.270 nan 0.000 0.452 40 P HA 0.126 nan 4.420 nan 0.000 0.275 40 P C -2.573 174.754 177.300 0.045 0.000 1.227 40 P CA -1.041 62.069 63.100 0.017 0.000 0.781 40 P CB 0.248 31.962 31.700 0.025 0.000 0.906 41 P HA -0.089 nan 4.420 nan 0.000 0.256 41 P C 0.937 178.275 177.300 0.064 0.000 1.173 41 P CA 1.411 64.551 63.100 0.067 0.000 0.768 41 P CB -0.274 31.475 31.700 0.081 0.000 0.758 42 G N 2.042 110.880 108.800 0.063 0.000 2.179 42 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.260 42 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.260 42 G C 0.207 175.137 174.900 0.049 0.000 0.977 42 G CA 0.098 45.231 45.100 0.055 0.000 0.641 42 G HN 0.504 nan 8.290 nan 0.000 0.533 43 K N 0.206 120.637 120.400 0.052 0.000 2.393 43 K HA 0.914 5.231 4.320 -0.004 0.000 0.241 43 K C 0.730 177.363 176.600 0.055 0.000 1.055 43 K CA -0.086 56.230 56.287 0.049 0.000 0.951 43 K CB 0.529 33.057 32.500 0.047 0.000 1.285 43 K HN 0.675 nan 8.250 nan 0.000 0.500 44 A N 0.376 123.229 122.820 0.055 0.000 2.246 44 A HA 0.546 4.864 4.320 -0.004 0.000 0.291 44 A C -0.091 177.545 177.584 0.087 0.000 1.103 44 A CA -0.616 51.457 52.037 0.060 0.000 0.844 44 A CB -0.022 19.008 19.000 0.052 0.000 1.136 44 A HN 0.505 nan 8.150 nan 0.000 0.500 45 L N 0.447 121.730 121.223 0.100 0.000 2.426 45 L HA 0.313 4.651 4.340 -0.004 0.000 0.271 45 L C 0.568 177.539 176.870 0.167 0.000 1.169 45 L CA 0.227 55.162 54.840 0.158 0.000 0.836 45 L CB 0.430 42.590 42.059 0.169 0.000 1.112 45 L HN 0.834 nan 8.230 nan 0.000 0.465 46 E N 2.067 122.380 120.200 0.188 0.000 2.224 46 E HA 0.157 4.505 4.350 -0.004 0.000 0.265 46 E C -1.597 175.158 176.600 0.258 0.000 0.878 46 E CA -0.819 55.697 56.400 0.193 0.000 0.759 46 E CB 1.339 31.113 29.700 0.122 0.000 1.164 46 E HN 0.464 nan 8.360 nan 0.000 0.414 47 W N 6.106 127.469 121.300 0.105 0.000 2.266 47 W HA 0.225 4.883 4.660 -0.003 0.000 0.317 47 W C -0.333 176.258 176.519 0.120 0.000 1.310 47 W CA -0.083 57.325 57.345 0.105 0.000 1.207 47 W CB 0.624 30.130 29.460 0.076 0.000 1.199 47 W HN 0.678 nan 8.180 nan 0.000 0.544 48 L N 4.157 125.094 121.223 -0.477 0.000 2.453 48 L HA 0.573 4.911 4.340 -0.004 0.000 0.190 48 L C 0.803 177.219 176.870 -0.756 0.000 1.093 48 L CA 0.343 54.963 54.840 -0.366 0.000 0.834 48 L CB -0.577 41.434 42.059 -0.081 0.000 1.090 48 L HN 0.492 nan 8.230 nan 0.000 0.489 49 A N -0.437 121.734 122.820 -1.082 0.000 2.586 49 A HA 0.670 4.987 4.320 -0.004 0.000 0.291 49 A C -2.006 175.171 177.584 -0.678 0.000 1.062 49 A CA -0.316 51.150 52.037 -0.953 0.000 0.666 49 A CB 1.611 20.350 19.000 -0.435 0.000 1.281 49 A HN 0.031 nan 8.150 nan 0.000 0.421 50 I N 0.238 120.568 120.570 -0.399 0.000 2.722 50 I HA 0.793 4.961 4.170 -0.004 0.000 0.295 50 I C -1.585 174.339 176.117 -0.322 0.000 1.161 50 I CA -0.783 60.348 61.300 -0.281 0.000 1.032 50 I CB 1.702 39.647 38.000 -0.090 0.000 1.244 50 I HN 0.765 nan 8.210 nan 0.000 0.421 51 I N 6.374 126.709 120.570 -0.391 0.000 2.619 51 I HA 0.481 4.648 4.170 -0.004 0.000 0.292 51 I C -1.461 174.446 176.117 -0.350 0.000 1.100 51 I CA -0.348 60.808 61.300 -0.239 0.000 1.043 51 I CB 1.438 39.389 38.000 -0.081 0.000 1.239 51 I HN 0.567 nan 8.210 nan 0.000 0.420 52 Y N 3.462 123.733 120.300 -0.048 0.000 2.732 52 Y HA 0.367 4.915 4.550 -0.005 0.000 0.327 52 Y C 1.561 177.448 175.900 -0.021 0.000 1.162 52 Y CA -0.584 57.477 58.100 -0.066 0.000 1.238 52 Y CB 0.709 39.112 38.460 -0.095 0.000 1.443 52 Y HN 0.443 nan 8.280 nan 0.000 0.584 53 S N -0.003 115.803 115.700 0.177 0.000 2.400 53 S HA -0.186 4.282 4.470 -0.004 0.000 0.232 53 S C 0.833 175.508 174.600 0.125 0.000 1.025 53 S CA 1.925 60.204 58.200 0.131 0.000 0.993 53 S CB -0.563 62.708 63.200 0.119 0.000 0.808 53 S HN 0.744 nan 8.310 nan 0.000 0.478 54 D N -0.051 120.420 120.400 0.118 0.000 2.349 54 D HA 0.152 4.790 4.640 -0.004 0.000 0.224 54 D C 0.299 176.656 176.300 0.094 0.000 1.029 54 D CA 0.313 54.371 54.000 0.097 0.000 0.879 54 D CB -0.238 40.606 40.800 0.073 0.000 0.906 54 D HN 0.210 nan 8.370 nan 0.000 0.528 55 D N -0.765 119.702 120.400 0.112 0.000 3.102 55 D HA -0.167 4.471 4.640 -0.004 0.000 0.210 55 D C -0.890 175.476 176.300 0.110 0.000 1.077 55 D CA 0.516 54.577 54.000 0.101 0.000 0.969 55 D CB -1.139 39.711 40.800 0.084 0.000 1.084 55 D HN 0.262 nan 8.370 nan 0.000 0.432 56 D N 0.964 121.450 120.400 0.143 0.000 2.455 56 D HA 0.322 4.960 4.640 -0.004 0.000 0.241 56 D C -0.039 176.378 176.300 0.195 0.000 1.138 56 D CA 0.702 54.793 54.000 0.153 0.000 0.877 56 D CB 0.570 41.437 40.800 0.112 0.000 1.187 56 D HN 0.216 nan 8.370 nan 0.000 0.451 57 K N 2.071 122.543 120.400 0.120 0.000 2.435 57 K HA 0.639 4.956 4.320 -0.004 0.000 0.251 57 K C -0.894 175.699 176.600 -0.010 0.000 0.954 57 K CA -0.895 55.390 56.287 -0.002 0.000 0.820 57 K CB 1.678 34.156 32.500 -0.036 0.000 1.292 57 K HN 0.162 nan 8.250 nan 0.000 0.436 58 R N 1.368 121.758 120.500 -0.185 0.000 2.566 58 R HA 0.424 4.762 4.340 -0.004 0.000 0.271 58 R C -1.853 174.343 176.300 -0.174 0.000 1.071 58 R CA -0.668 55.443 56.100 0.019 0.000 0.915 58 R CB 0.879 31.361 30.300 0.302 0.000 1.228 58 R HN 0.503 nan 8.270 nan 0.000 0.449 59 Y N -0.758 119.672 120.300 0.218 0.000 2.693 59 Y HA 0.539 5.087 4.550 -0.003 0.000 0.331 59 Y C 0.362 176.437 175.900 0.291 0.000 1.092 59 Y CA -1.006 57.160 58.100 0.110 0.000 1.131 59 Y CB 1.769 40.257 38.460 0.046 0.000 1.318 59 Y HN 0.419 nan 8.280 nan 0.000 0.510 60 S N 2.198 118.124 115.700 0.376 0.000 2.448 60 S HA 0.188 4.656 4.470 -0.004 0.000 0.279 60 S C -1.867 172.882 174.600 0.249 0.000 1.195 60 S CA -1.436 56.985 58.200 0.368 0.000 1.051 60 S CB 0.429 63.786 63.200 0.260 0.000 0.948 60 S HN 0.373 nan 8.310 nan 0.000 0.493 61 P HA -0.150 nan 4.420 nan 0.000 0.218 61 P C 1.576 178.936 177.300 0.100 0.000 1.154 61 P CA 1.068 64.254 63.100 0.144 0.000 0.872 61 P CB 0.091 31.864 31.700 0.122 0.000 0.790 62 S N -1.793 113.970 115.700 0.105 0.000 2.423 62 S HA -0.068 4.400 4.470 -0.004 0.000 0.231 62 S C 1.391 176.027 174.600 0.058 0.000 1.014 62 S CA 0.885 59.130 58.200 0.075 0.000 0.965 62 S CB -0.512 62.737 63.200 0.082 0.000 0.785 62 S HN -0.091 nan 8.310 nan 0.000 0.495 63 L N 2.162 123.426 121.223 0.069 0.000 2.693 63 L HA 0.311 4.648 4.340 -0.004 0.000 0.235 63 L C 1.775 178.638 176.870 -0.011 0.000 1.127 63 L CA 0.293 55.155 54.840 0.036 0.000 0.914 63 L CB -1.410 40.681 42.059 0.054 0.000 1.193 63 L HN 0.441 nan 8.230 nan 0.000 0.502 64 N N 0.750 119.449 118.700 -0.002 0.000 2.133 64 N HA -0.254 4.484 4.740 -0.004 0.000 0.193 64 N C 1.350 176.742 175.510 -0.196 0.000 1.012 64 N CA 2.233 55.225 53.050 -0.097 0.000 0.871 64 N CB 0.395 38.875 38.487 -0.011 0.000 1.011 64 N HN 0.450 nan 8.380 nan 0.000 0.435 65 T N -2.927 111.559 114.554 -0.114 0.000 3.129 65 T HA 0.231 4.579 4.350 -0.004 0.000 0.251 65 T C 1.538 176.168 174.700 -0.115 0.000 1.117 65 T CA -0.028 62.003 62.100 -0.114 0.000 1.034 65 T CB 0.081 68.911 68.868 -0.064 0.000 0.968 65 T HN 0.208 nan 8.240 nan 0.000 0.526 66 R N -0.140 120.290 120.500 -0.117 0.000 2.404 66 R HA 0.452 4.789 4.340 -0.004 0.000 0.237 66 R C -0.165 176.062 176.300 -0.121 0.000 0.907 66 R CA -0.023 56.020 56.100 -0.096 0.000 1.063 66 R CB 0.438 30.705 30.300 -0.056 0.000 1.134 66 R HN 0.358 nan 8.270 nan 0.000 0.529 67 L N 0.290 121.400 121.223 -0.188 0.000 2.342 67 L HA 0.539 4.877 4.340 -0.004 0.000 0.271 67 L C -0.514 176.197 176.870 -0.265 0.000 1.008 67 L CA -0.719 54.019 54.840 -0.170 0.000 0.818 67 L CB 2.348 44.383 42.059 -0.040 0.000 1.296 67 L HN -0.178 nan 8.230 nan 0.000 0.427 68 T N 3.043 117.570 114.554 -0.044 0.000 3.011 68 T HA 0.502 4.849 4.350 -0.004 0.000 0.303 68 T C -0.798 174.007 174.700 0.175 0.000 0.997 68 T CA -0.256 61.880 62.100 0.060 0.000 1.007 68 T CB 1.736 70.594 68.868 -0.016 0.000 1.017 68 T HN 0.406 nan 8.240 nan 0.000 0.443 69 I N 3.799 124.566 120.570 0.329 0.000 2.474 69 I HA 0.714 4.882 4.170 -0.004 0.000 0.294 69 I C -0.002 176.186 176.117 0.118 0.000 1.005 69 I CA -0.191 61.199 61.300 0.150 0.000 1.113 69 I CB 1.530 39.560 38.000 0.049 0.000 1.289 69 I HN 0.843 nan 8.210 nan 0.000 0.436 70 T N 3.325 117.939 114.554 0.099 0.000 2.804 70 T HA 0.688 5.036 4.350 -0.004 0.000 0.290 70 T C -1.194 173.571 174.700 0.109 0.000 1.099 70 T CA -0.931 61.224 62.100 0.092 0.000 1.011 70 T CB 2.080 70.991 68.868 0.071 0.000 1.291 70 T HN 0.663 nan 8.240 nan 0.000 0.523 71 K N -0.166 120.293 120.400 0.098 0.000 2.523 71 K HA 0.686 5.004 4.320 -0.004 0.000 0.257 71 K C -2.036 174.615 176.600 0.086 0.000 0.932 71 K CA -0.885 55.471 56.287 0.116 0.000 0.812 71 K CB 2.160 34.739 32.500 0.132 0.000 1.326 71 K HN 0.533 nan 8.250 nan 0.000 0.433 72 D N 2.198 122.641 120.400 0.072 0.000 2.471 72 D HA 0.117 4.755 4.640 -0.004 0.000 0.245 72 D C 0.230 176.548 176.300 0.030 0.000 1.116 72 D CA -0.502 53.520 54.000 0.037 0.000 0.853 72 D CB 1.915 42.720 40.800 0.008 0.000 1.123 72 D HN 0.711 nan 8.370 nan 0.000 0.540 73 T N -0.083 114.499 114.554 0.047 0.000 3.085 73 T HA -0.018 4.329 4.350 -0.004 0.000 0.263 73 T C 1.598 176.302 174.700 0.006 0.000 1.127 73 T CA 0.448 62.579 62.100 0.052 0.000 1.103 73 T CB 0.208 69.122 68.868 0.077 0.000 0.921 73 T HN 0.122 nan 8.240 nan 0.000 0.510 74 S N 1.656 117.350 115.700 -0.009 0.000 2.377 74 S HA 0.104 4.572 4.470 -0.004 0.000 0.223 74 S C 1.861 176.424 174.600 -0.062 0.000 1.030 74 S CA 0.587 58.772 58.200 -0.025 0.000 0.970 74 S CB -0.091 63.099 63.200 -0.015 0.000 0.830 74 S HN 0.532 nan 8.310 nan 0.000 0.473 75 K N 0.852 121.204 120.400 -0.081 0.000 2.393 75 K HA 0.205 4.523 4.320 -0.004 0.000 0.193 75 K C -0.292 176.159 176.600 -0.248 0.000 1.026 75 K CA -0.069 56.141 56.287 -0.127 0.000 1.064 75 K CB 0.117 32.560 32.500 -0.094 0.000 0.833 75 K HN 0.063 nan 8.250 nan 0.000 0.521 76 N N 2.628 121.158 118.700 -0.282 0.000 2.696 76 N HA -0.175 4.563 4.740 -0.004 0.000 0.256 76 N C -1.381 173.575 175.510 -0.924 0.000 1.031 76 N CA 0.964 53.623 53.050 -0.652 0.000 0.730 76 N CB -0.892 37.116 38.487 -0.798 0.000 0.894 76 N HN 0.389 nan 8.380 nan 0.000 0.544 77 Q N -1.097 118.490 119.800 -0.355 0.000 2.389 77 Q HA 0.706 5.044 4.340 -0.004 0.000 0.277 77 Q C -0.783 175.286 176.000 0.117 0.000 1.082 77 Q CA -0.858 54.857 55.803 -0.147 0.000 0.810 77 Q CB 2.630 31.315 28.738 -0.087 0.000 1.374 77 Q HN 0.031 nan 8.270 nan 0.000 0.422 78 V N 1.471 121.527 119.914 0.237 0.000 2.715 78 V HA 0.616 4.733 4.120 -0.004 0.000 0.310 78 V C -0.697 175.588 176.094 0.319 0.000 1.054 78 V CA -0.654 61.821 62.300 0.291 0.000 0.928 78 V CB 2.154 34.177 31.823 0.333 0.000 1.007 78 V HN 0.532 nan 8.190 nan 0.000 0.437 79 V N 4.564 124.625 119.914 0.244 0.000 2.735 79 V HA 0.592 4.710 4.120 -0.004 0.000 0.310 79 V C -0.983 175.108 176.094 -0.005 0.000 1.061 79 V CA -0.685 61.691 62.300 0.126 0.000 0.913 79 V CB 1.973 33.825 31.823 0.048 0.000 1.005 79 V HN 0.639 nan 8.190 nan 0.000 0.428 80 L N 4.703 125.759 121.223 -0.279 0.000 2.381 80 L HA 0.790 5.127 4.340 -0.004 0.000 0.274 80 L C -0.748 175.911 176.870 -0.352 0.000 0.988 80 L CA -0.059 54.499 54.840 -0.469 0.000 0.824 80 L CB 1.933 43.284 42.059 -1.181 0.000 1.263 80 L HN 0.475 nan 8.230 nan 0.000 0.410 81 V N 5.090 124.876 119.914 -0.213 0.000 2.667 81 V HA 0.938 5.056 4.120 -0.004 0.000 0.308 81 V C -0.623 175.374 176.094 -0.162 0.000 1.048 81 V CA -0.313 61.884 62.300 -0.172 0.000 0.928 81 V CB 1.985 33.745 31.823 -0.105 0.000 1.004 81 V HN 0.756 nan 8.190 nan 0.000 0.444 82 V N 0.779 120.676 119.914 -0.029 0.000 3.062 82 V HA 0.780 4.898 4.120 -0.004 0.000 0.261 82 V C -0.745 175.343 176.094 -0.009 0.000 1.772 82 V CA -0.385 61.906 62.300 -0.015 0.000 0.967 82 V CB 1.232 33.042 31.823 -0.021 0.000 1.331 82 V HN 1.143 nan 8.190 nan 0.000 0.459 83 S N 0.890 116.592 115.700 0.004 0.000 2.709 83 S HA 0.846 5.314 4.470 -0.004 0.000 0.302 83 S C -2.434 172.173 174.600 0.012 0.000 1.127 83 S CA -1.378 56.822 58.200 0.001 0.000 0.905 83 S CB 1.907 65.107 63.200 0.001 0.000 1.151 83 S HN 0.597 nan 8.310 nan 0.000 0.510 84 P HA -0.070 nan 4.420 nan 0.000 0.221 84 P C 1.461 178.778 177.300 0.029 0.000 1.145 84 P CA 1.053 64.159 63.100 0.010 0.000 0.795 84 P CB -0.289 31.404 31.700 -0.013 0.000 0.775 85 V N -4.429 115.502 119.914 0.029 0.000 3.510 85 V HA -0.030 4.088 4.120 -0.004 0.000 0.270 85 V C 1.250 177.379 176.094 0.058 0.000 1.201 85 V CA 1.472 63.795 62.300 0.037 0.000 1.166 85 V CB -1.058 30.784 31.823 0.030 0.000 0.825 85 V HN 0.026 nan 8.190 nan 0.000 0.484 86 D N 0.429 120.875 120.400 0.076 0.000 2.349 86 D HA 0.056 4.694 4.640 -0.004 0.000 0.215 86 D C 0.762 177.175 176.300 0.187 0.000 1.016 86 D CA 0.483 54.564 54.000 0.135 0.000 0.870 86 D CB 0.153 41.030 40.800 0.129 0.000 0.917 86 D HN 0.458 nan 8.370 nan 0.000 0.524 87 T N 1.655 116.286 114.554 0.128 0.000 2.831 87 T HA 0.385 4.733 4.350 -0.004 0.000 0.291 87 T C 0.303 175.075 174.700 0.121 0.000 0.981 87 T CA 0.117 62.302 62.100 0.141 0.000 1.174 87 T CB 0.828 69.759 68.868 0.104 0.000 0.929 87 T HN 0.164 nan 8.240 nan 0.000 0.532 88 A N 3.298 126.210 122.820 0.153 0.000 2.410 88 A HA 0.664 4.982 4.320 -0.004 0.000 0.300 88 A C -0.545 177.053 177.584 0.023 0.000 1.077 88 A CA -0.985 51.055 52.037 0.006 0.000 0.610 88 A CB 0.834 19.707 19.000 -0.212 0.000 1.371 88 A HN 0.541 nan 8.150 nan 0.000 0.510 89 T N 1.128 115.602 114.554 -0.134 0.000 2.771 89 T HA 0.613 4.961 4.350 -0.004 0.000 0.281 89 T C -1.505 172.948 174.700 -0.411 0.000 0.982 89 T CA 0.325 62.311 62.100 -0.189 0.000 0.978 89 T CB 0.149 68.846 68.868 -0.285 0.000 0.930 89 T HN 0.333 nan 8.240 nan 0.000 0.447 90 Y N 2.611 122.757 120.300 -0.256 0.000 2.328 90 Y HA 0.580 5.128 4.550 -0.003 0.000 0.337 90 Y C -0.309 175.537 175.900 -0.092 0.000 1.008 90 Y CA -1.266 56.801 58.100 -0.055 0.000 1.129 90 Y CB 0.705 39.236 38.460 0.119 0.000 1.185 90 Y HN 0.523 nan 8.280 nan 0.000 0.476 91 F N 2.274 122.456 119.950 0.387 0.000 2.508 91 F HA 0.625 5.151 4.527 -0.002 0.000 0.325 91 F C 0.044 175.765 175.800 -0.131 0.000 1.090 91 F CA -1.261 56.864 58.000 0.209 0.000 0.945 91 F CB 1.198 40.392 39.000 0.322 0.000 1.156 91 F HN 0.528 nan 8.300 nan 0.000 0.463 92 c N 1.018 119.445 118.600 -0.289 0.000 2.454 92 c HA 1.024 5.592 4.570 -0.004 0.000 0.336 92 c C -0.274 173.488 174.090 -0.547 0.000 1.189 92 c CA -0.652 55.136 56.329 -0.902 0.000 1.877 92 c CB 0.585 42.234 42.510 -1.436 0.000 2.348 92 c HN 1.148 nan 8.230 nan 0.000 0.508 93 A N 0.996 123.421 122.820 -0.657 0.000 2.593 93 A HA 0.775 5.093 4.320 -0.004 0.000 0.290 93 A C -1.290 176.012 177.584 -0.469 0.000 1.126 93 A CA -0.335 51.303 52.037 -0.666 0.000 0.695 93 A CB 1.168 19.379 19.000 -1.315 0.000 1.290 93 A HN 1.218 nan 8.150 nan 0.000 0.414 94 H N 1.354 120.130 119.070 -0.490 0.000 2.457 94 H HA 0.579 5.132 4.556 -0.005 0.000 0.335 94 H C -0.831 174.226 175.328 -0.451 0.000 1.115 94 H CA -0.310 55.424 56.048 -0.523 0.000 1.219 94 H CB 1.031 30.436 29.762 -0.595 0.000 1.471 94 H HN 0.696 nan 8.280 nan 0.000 0.491 95 R N 4.903 124.790 120.500 -1.021 0.000 2.393 95 R HA 0.306 4.644 4.340 -0.004 0.000 0.315 95 R C -0.245 175.565 176.300 -0.816 0.000 0.952 95 R CA -0.799 54.899 56.100 -0.670 0.000 0.842 95 R CB 1.178 31.236 30.300 -0.403 0.000 1.163 95 R HN 0.751 nan 8.270 nan 0.000 0.450 96 R N 1.017 121.261 120.500 -0.425 0.000 2.738 96 R HA 0.189 4.527 4.340 -0.004 0.000 0.268 96 R C 0.407 176.584 176.300 -0.205 0.000 1.062 96 R CA 0.306 56.267 56.100 -0.231 0.000 1.158 96 R CB 0.732 31.006 30.300 -0.044 0.000 1.046 96 R HN 0.712 nan 8.270 nan 0.000 0.493 97 G N 1.241 109.948 108.800 -0.155 0.000 2.509 97 G HA2 0.430 4.388 3.960 -0.004 0.000 0.328 97 G HA3 0.430 4.388 3.960 -0.004 0.000 0.328 97 G C -2.517 172.317 174.900 -0.109 0.000 1.194 97 G CA -1.507 43.481 45.100 -0.185 0.000 0.967 97 G HN 0.324 nan 8.290 nan 0.000 0.488 98 P HA 0.065 nan 4.420 nan 0.000 0.258 98 P C 0.463 177.816 177.300 0.088 0.000 1.172 98 P CA 0.277 63.383 63.100 0.009 0.000 0.762 98 P CB 0.391 32.142 31.700 0.085 0.000 0.764 99 T N 5.897 120.484 114.554 0.056 0.000 2.497 99 T HA -0.067 4.281 4.350 -0.004 0.000 0.226 99 T C 0.383 175.129 174.700 0.076 0.000 1.147 99 T CA 0.086 62.221 62.100 0.057 0.000 2.391 99 T CB -0.951 67.938 68.868 0.035 0.000 1.070 99 T HN 0.119 nan 8.240 nan 0.000 0.438 100 M N 4.848 124.501 119.600 0.088 0.000 2.108 100 M HA 0.189 4.667 4.480 -0.004 0.000 0.347 100 M C 1.210 177.627 176.300 0.195 0.000 1.326 100 M CA -1.040 54.255 55.300 -0.009 0.000 1.126 100 M CB 0.886 33.372 32.600 -0.189 0.000 1.606 100 M HN 0.546 nan 8.290 nan 0.000 0.462 101 D N 2.160 122.625 120.400 0.109 0.000 2.305 101 D HA 0.042 4.679 4.640 -0.004 0.000 0.206 101 D C 0.012 176.431 176.300 0.199 0.000 0.974 101 D CA 0.482 54.579 54.000 0.161 0.000 0.871 101 D CB 0.430 41.288 40.800 0.097 0.000 0.947 101 D HN 0.296 nan 8.370 nan 0.000 0.516 102 V N 0.485 120.496 119.914 0.161 0.000 2.668 102 V HA 0.374 4.492 4.120 -0.004 0.000 0.304 102 V C -1.373 174.801 176.094 0.134 0.000 1.071 102 V CA -1.025 61.382 62.300 0.178 0.000 0.894 102 V CB 1.668 33.501 31.823 0.016 0.000 1.008 102 V HN 0.017 nan 8.190 nan 0.000 0.425 103 W N 1.918 123.203 121.300 -0.025 0.000 2.639 103 W HA 0.794 5.451 4.660 -0.004 0.000 0.347 103 W C 0.763 177.306 176.519 0.040 0.000 1.067 103 W CA -0.555 56.777 57.345 -0.022 0.000 1.218 103 W CB 1.445 30.843 29.460 -0.105 0.000 1.393 103 W HN 0.772 nan 8.180 nan 0.000 0.557 104 G N 0.294 109.258 108.800 0.274 0.000 2.563 104 G HA2 0.139 4.096 3.960 -0.004 0.000 0.283 104 G HA3 0.139 4.096 3.960 -0.004 0.000 0.283 104 G C 0.233 175.347 174.900 0.356 0.000 1.309 104 G CA -0.394 44.851 45.100 0.242 0.000 1.022 104 G HN 0.512 nan 8.290 nan 0.000 0.501 105 Q N -0.388 119.583 119.800 0.286 0.000 2.403 105 Q HA 0.202 4.540 4.340 -0.004 0.000 0.203 105 Q C 1.200 177.436 176.000 0.393 0.000 0.932 105 Q CA 0.674 56.666 55.803 0.316 0.000 0.945 105 Q CB 0.349 29.200 28.738 0.189 0.000 1.045 105 Q HN 1.009 nan 8.270 nan 0.000 0.511 106 G N 1.880 110.875 108.800 0.324 0.000 2.733 106 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.686 106 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.686 106 G C -0.929 173.964 174.900 -0.011 0.000 1.373 106 G CA -0.365 44.722 45.100 -0.022 0.000 0.838 106 G HN 0.301 nan 8.290 nan 0.000 0.588 107 I N 0.276 120.831 120.570 -0.024 0.000 2.533 107 I HA 0.661 4.829 4.170 -0.004 0.000 0.290 107 I C 0.173 176.320 176.117 0.049 0.000 1.056 107 I CA -0.817 60.507 61.300 0.041 0.000 1.057 107 I CB 1.975 40.028 38.000 0.088 0.000 1.240 107 I HN 0.637 nan 8.210 nan 0.000 0.423 108 T N 6.789 121.369 114.554 0.043 0.000 2.729 108 T HA 0.379 4.727 4.350 -0.004 0.000 0.296 108 T C -0.256 174.496 174.700 0.087 0.000 0.928 108 T CA -0.265 61.876 62.100 0.068 0.000 1.045 108 T CB 0.838 69.736 68.868 0.049 0.000 0.902 108 T HN 0.312 nan 8.240 nan 0.000 0.500 109 V N 4.195 124.193 119.914 0.139 0.000 2.459 109 V HA 0.534 4.652 4.120 -0.004 0.000 0.295 109 V C 0.318 176.490 176.094 0.130 0.000 1.029 109 V CA -0.721 61.634 62.300 0.092 0.000 0.874 109 V CB 1.977 33.798 31.823 -0.003 0.000 0.985 109 V HN 0.895 nan 8.190 nan 0.000 0.438 110 T N 5.539 120.162 114.554 0.116 0.000 2.824 110 T HA 0.624 4.972 4.350 -0.004 0.000 0.282 110 T C -0.611 174.172 174.700 0.137 0.000 0.993 110 T CA -0.255 61.934 62.100 0.149 0.000 0.967 110 T CB 1.302 70.290 68.868 0.200 0.000 0.960 110 T HN 0.295 nan 8.240 nan 0.000 0.441 111 I N 2.940 123.573 120.570 0.105 0.000 2.306 111 I HA 0.536 4.704 4.170 -0.004 0.000 0.288 111 I C 0.349 176.488 176.117 0.036 0.000 1.036 111 I CA 0.061 61.398 61.300 0.061 0.000 1.221 111 I CB 1.052 39.072 38.000 0.034 0.000 1.385 111 I HN 0.491 nan 8.210 nan 0.000 0.472 112 S N 2.746 118.456 115.700 0.018 0.000 2.546 112 S HA 0.467 4.935 4.470 -0.004 0.000 0.274 112 S C 0.456 174.950 174.600 -0.178 0.000 1.121 112 S CA -0.490 57.637 58.200 -0.121 0.000 0.887 112 S CB 1.325 64.384 63.200 -0.236 0.000 1.094 112 S HN 0.580 nan 8.310 nan 0.000 0.474 113 S N 1.734 117.305 115.700 -0.215 0.000 2.660 113 S HA 0.241 4.709 4.470 -0.004 0.000 0.227 113 S C 0.435 174.882 174.600 -0.255 0.000 0.948 113 S CA -0.391 57.703 58.200 -0.176 0.000 0.948 113 S CB -0.312 62.809 63.200 -0.131 0.000 0.779 113 S HN 0.598 nan 8.310 nan 0.000 0.487 114 T N 2.502 116.772 114.554 -0.473 0.000 2.934 114 T HA 0.580 4.927 4.350 -0.004 0.000 0.283 114 T C 0.049 174.473 174.700 -0.461 0.000 1.005 114 T CA -0.536 61.194 62.100 -0.618 0.000 1.041 114 T CB 1.510 69.698 68.868 -1.134 0.000 1.042 114 T HN 0.304 nan 8.240 nan 0.000 0.505 115 S N 0.680 116.249 115.700 -0.219 0.000 2.664 115 S HA 0.500 4.967 4.470 -0.004 0.000 0.304 115 S C 0.081 174.800 174.600 0.199 0.000 1.099 115 S CA -1.014 57.197 58.200 0.019 0.000 1.003 115 S CB 1.143 64.352 63.200 0.015 0.000 1.092 115 S HN 0.705 nan 8.310 nan 0.000 0.525 116 T N 2.611 117.329 114.554 0.273 0.000 2.933 116 T HA 0.170 4.517 4.350 -0.004 0.000 0.306 116 T C -0.006 174.858 174.700 0.273 0.000 1.045 116 T CA 0.505 62.800 62.100 0.325 0.000 1.143 116 T CB -0.178 68.811 68.868 0.203 0.000 1.003 116 T HN 0.551 nan 8.240 nan 0.000 0.540 117 K N 1.085 121.704 120.400 0.364 0.000 2.557 117 K HA 0.524 4.842 4.320 -0.004 0.000 0.261 117 K C -0.109 176.672 176.600 0.300 0.000 0.932 117 K CA -0.746 55.700 56.287 0.266 0.000 0.829 117 K CB 1.619 34.238 32.500 0.199 0.000 1.358 117 K HN 0.732 nan 8.250 nan 0.000 0.430 118 G N 2.839 111.769 108.800 0.217 0.000 2.537 118 G HA2 0.454 4.411 3.960 -0.004 0.000 0.273 118 G HA3 0.454 4.411 3.960 -0.004 0.000 0.273 118 G C -2.503 172.423 174.900 0.045 0.000 1.189 118 G CA -1.068 44.141 45.100 0.182 0.000 0.881 118 G HN 0.434 nan 8.290 nan 0.000 0.535 119 P HA 0.312 nan 4.420 nan 0.000 0.284 119 P C -0.626 176.606 177.300 -0.113 0.000 1.258 119 P CA -0.450 62.615 63.100 -0.059 0.000 0.824 119 P CB 1.894 33.480 31.700 -0.190 0.000 1.038 120 S N 0.458 116.058 115.700 -0.166 0.000 2.462 120 S HA 0.362 4.829 4.470 -0.004 0.000 0.294 120 S C -0.162 174.071 174.600 -0.612 0.000 1.144 120 S CA -0.545 57.418 58.200 -0.396 0.000 1.088 120 S CB 0.461 63.404 63.200 -0.428 0.000 1.009 120 S HN 0.170 nan 8.310 nan 0.000 0.484 121 V N 5.509 125.059 119.914 -0.607 0.000 2.328 121 V HA 0.491 4.609 4.120 -0.004 0.000 0.278 121 V C -0.894 174.906 176.094 -0.489 0.000 1.021 121 V CA -0.524 61.505 62.300 -0.452 0.000 0.838 121 V CB 0.124 31.801 31.823 -0.243 0.000 0.999 121 V HN 0.681 nan 8.190 nan 0.000 0.447 122 F N 6.324 126.291 119.950 0.027 0.000 2.470 122 F HA 0.679 5.204 4.527 -0.004 0.000 0.329 122 F C -2.026 173.807 175.800 0.054 0.000 1.072 122 F CA -2.877 55.145 58.000 0.037 0.000 0.989 122 F CB 1.645 40.669 39.000 0.039 0.000 1.193 122 F HN 0.272 nan 8.300 nan 0.000 0.481 123 P HA 0.335 nan 4.420 nan 0.000 0.286 123 P C -1.137 176.269 177.300 0.176 0.000 1.261 123 P CA -0.283 62.937 63.100 0.200 0.000 0.821 123 P CB 1.640 33.439 31.700 0.165 0.000 1.013 124 L N 2.059 123.384 121.223 0.170 0.000 2.356 124 L HA 0.478 4.816 4.340 -0.004 0.000 0.264 124 L C 0.654 177.584 176.870 0.100 0.000 1.029 124 L CA -0.853 54.060 54.840 0.121 0.000 0.897 124 L CB 1.070 43.206 42.059 0.127 0.000 1.256 124 L HN 0.374 nan 8.230 nan 0.000 0.444 125 A N 5.448 128.314 122.820 0.077 0.000 2.401 125 A HA 0.672 4.989 4.320 -0.004 0.000 0.259 125 A C -2.038 175.566 177.584 0.032 0.000 1.103 125 A CA -0.812 51.262 52.037 0.061 0.000 0.789 125 A CB -0.093 18.941 19.000 0.057 0.000 1.035 125 A HN 0.436 nan 8.150 nan 0.000 0.491 126 P HA 0.627 nan 4.420 nan 0.000 0.284 126 P C -0.308 176.993 177.300 0.001 0.000 1.292 126 P CA -0.356 62.740 63.100 -0.007 0.000 0.800 126 P CB 1.770 33.446 31.700 -0.040 0.000 1.188 135 T N -0.392 114.151 114.554 -0.020 0.000 2.845 135 T HA 0.705 5.053 4.350 -0.004 0.000 0.288 135 T C 0.402 175.078 174.700 -0.040 0.000 0.980 135 T CA 0.625 62.706 62.100 -0.032 0.000 1.071 135 T CB 0.699 69.550 68.868 -0.029 0.000 0.941 135 T HN 1.519 nan 8.240 nan 0.000 0.487 136 A N 3.055 125.836 122.820 -0.064 0.000 2.354 136 A HA 0.939 5.257 4.320 -0.004 0.000 0.321 136 A C -0.408 177.108 177.584 -0.113 0.000 1.125 136 A CA -0.683 51.308 52.037 -0.076 0.000 0.799 136 A CB 1.416 20.369 19.000 -0.078 0.000 1.293 136 A HN 1.159 nan 8.150 nan 0.000 0.452 137 A N 0.376 123.136 122.820 -0.100 0.000 2.413 137 A HA 0.888 5.205 4.320 -0.004 0.000 0.307 137 A C -0.816 176.694 177.584 -0.123 0.000 1.087 137 A CA -0.409 51.557 52.037 -0.118 0.000 0.750 137 A CB 0.962 19.929 19.000 -0.055 0.000 1.296 137 A HN 2.107 nan 8.150 nan 0.000 0.423 138 L N -1.695 119.430 121.223 -0.165 0.000 2.765 138 L HA 1.065 5.403 4.340 -0.004 0.000 0.263 138 L C -0.045 176.780 176.870 -0.076 0.000 1.068 138 L CA 0.095 54.874 54.840 -0.100 0.000 0.903 138 L CB 1.238 43.213 42.059 -0.141 0.000 1.512 138 L HN 1.659 nan 8.230 nan 0.000 0.404 139 G N -1.474 107.411 108.800 0.142 0.000 2.341 139 G HA2 0.548 4.506 3.960 -0.004 0.000 0.299 139 G HA3 0.548 4.506 3.960 -0.004 0.000 0.299 139 G C -2.048 173.156 174.900 0.506 0.000 1.274 139 G CA -0.157 45.176 45.100 0.388 0.000 0.853 139 G HN 0.832 nan 8.290 nan 0.000 0.493 140 c N -0.534 118.345 118.600 0.464 0.000 2.609 140 c HA 0.727 5.295 4.570 -0.004 0.000 0.313 140 c C -0.623 173.588 174.090 0.203 0.000 1.175 140 c CA -0.551 55.928 56.329 0.251 0.000 1.434 140 c CB 0.837 43.392 42.510 0.075 0.000 2.005 140 c HN 0.823 nan 8.230 nan 0.000 0.471 141 L N 4.287 125.617 121.223 0.179 0.000 2.280 141 L HA 0.668 5.005 4.340 -0.004 0.000 0.287 141 L C -0.602 176.342 176.870 0.123 0.000 1.023 141 L CA 0.162 55.112 54.840 0.183 0.000 0.819 141 L CB 1.109 43.317 42.059 0.248 0.000 1.212 141 L HN 0.505 nan 8.230 nan 0.000 0.420 142 V N 6.048 126.021 119.914 0.097 0.000 2.270 142 V HA 0.372 4.490 4.120 -0.004 0.000 0.263 142 V C 0.324 176.508 176.094 0.150 0.000 1.066 142 V CA -0.521 61.791 62.300 0.020 0.000 0.857 142 V CB 0.353 32.139 31.823 -0.062 0.000 1.099 142 V HN 0.710 nan 8.190 nan 0.000 0.476 143 K N 2.650 123.125 120.400 0.124 0.000 2.123 143 K HA 0.346 4.664 4.320 -0.004 0.000 0.259 143 K C -0.389 176.334 176.600 0.204 0.000 0.960 143 K CA -0.587 55.828 56.287 0.213 0.000 0.872 143 K CB 0.894 33.559 32.500 0.276 0.000 1.079 143 K HN 0.637 nan 8.250 nan 0.000 0.440 144 D N 2.174 122.690 120.400 0.193 0.000 2.828 144 D HA -0.220 4.418 4.640 -0.004 0.000 0.241 144 D C -1.075 175.321 176.300 0.159 0.000 1.142 144 D CA 1.157 55.232 54.000 0.124 0.000 0.755 144 D CB -1.236 39.626 40.800 0.103 0.000 1.014 144 D HN 0.442 nan 8.370 nan 0.000 0.420 145 Y N -1.408 118.919 120.300 0.044 0.000 2.598 145 Y HA 0.819 5.367 4.550 -0.004 0.000 0.340 145 Y C -0.937 175.089 175.900 0.210 0.000 1.038 145 Y CA -1.837 56.224 58.100 -0.066 0.000 1.100 145 Y CB 1.512 39.689 38.460 -0.472 0.000 1.281 145 Y HN -0.028 nan 8.280 nan 0.000 0.488 146 F N 3.045 123.085 119.950 0.151 0.000 2.639 146 F HA 0.610 5.135 4.527 -0.004 0.000 0.320 146 F C -3.074 172.983 175.800 0.428 0.000 1.128 146 F CA -1.702 56.455 58.000 0.261 0.000 1.037 146 F CB 2.407 41.477 39.000 0.116 0.000 1.288 146 F HN 0.478 nan 8.300 nan 0.000 0.463 147 P HA 0.294 nan 4.420 nan 0.000 0.328 147 P C -1.006 176.264 177.300 -0.050 0.000 1.288 147 P CA -0.319 62.343 63.100 -0.729 0.000 0.786 147 P CB 1.442 32.528 31.700 -1.024 0.000 1.388 148 E N 0.224 120.270 120.200 -0.255 0.000 2.408 148 E HA 0.193 4.540 4.350 -0.004 0.000 0.259 148 E C -1.708 174.864 176.600 -0.045 0.000 1.110 148 E CA -0.669 55.633 56.400 -0.162 0.000 0.929 148 E CB -0.291 29.192 29.700 -0.362 0.000 0.971 148 E HN 0.434 nan 8.360 nan 0.000 0.438 149 P HA 0.418 nan 4.420 nan 0.000 0.310 149 P C -1.141 176.195 177.300 0.060 0.000 1.292 149 P CA -0.627 62.479 63.100 0.011 0.000 0.861 149 P CB 1.684 33.364 31.700 -0.034 0.000 1.337 150 V N -0.502 119.384 119.914 -0.047 0.000 2.876 150 V HA 0.626 4.744 4.120 -0.004 0.000 0.312 150 V C -0.703 175.324 176.094 -0.111 0.000 1.085 150 V CA -0.405 61.804 62.300 -0.150 0.000 0.945 150 V CB 2.182 33.673 31.823 -0.553 0.000 1.017 150 V HN 0.931 nan 8.190 nan 0.000 0.428 151 T N 2.563 117.056 114.554 -0.102 0.000 2.856 151 T HA 0.852 5.200 4.350 -0.004 0.000 0.283 151 T C -1.038 173.605 174.700 -0.095 0.000 1.008 151 T CA -0.665 61.390 62.100 -0.075 0.000 0.997 151 T CB 1.619 70.452 68.868 -0.058 0.000 0.992 151 T HN 0.652 nan 8.240 nan 0.000 0.454 152 V N 2.452 122.324 119.914 -0.071 0.000 2.686 152 V HA 0.805 4.923 4.120 -0.004 0.000 0.306 152 V C -0.197 175.852 176.094 -0.075 0.000 1.065 152 V CA -0.852 61.384 62.300 -0.107 0.000 0.894 152 V CB 1.789 33.570 31.823 -0.069 0.000 1.004 152 V HN 1.311 nan 8.190 nan 0.000 0.424 153 S N 1.944 117.549 115.700 -0.158 0.000 2.627 153 S HA 0.836 5.304 4.470 -0.004 0.000 0.283 153 S C -1.778 172.695 174.600 -0.211 0.000 1.127 153 S CA -0.860 57.304 58.200 -0.060 0.000 0.863 153 S CB 1.894 65.077 63.200 -0.028 0.000 1.121 153 S HN 0.539 nan 8.310 nan 0.000 0.479 154 W N 0.920 122.232 121.300 0.020 0.000 2.573 154 W HA 0.546 5.203 4.660 -0.004 0.000 0.326 154 W C -0.108 176.431 176.519 0.034 0.000 1.049 154 W CA -0.142 57.229 57.345 0.044 0.000 1.220 154 W CB 0.765 30.268 29.460 0.072 0.000 1.373 154 W HN 0.850 nan 8.180 nan 0.000 0.507 155 N N 1.690 120.507 118.700 0.195 0.000 2.716 155 N HA -0.243 4.495 4.740 -0.004 0.000 0.250 155 N C 0.034 175.575 175.510 0.051 0.000 1.033 155 N CA 1.614 54.728 53.050 0.106 0.000 0.727 155 N CB -1.760 36.800 38.487 0.121 0.000 0.950 155 N HN 0.501 nan 8.380 nan 0.000 0.541 156 S N -2.927 112.781 115.700 0.013 0.000 3.641 156 S HA -0.108 4.360 4.470 -0.004 0.000 0.346 156 S C 1.473 176.082 174.600 0.016 0.000 1.074 156 S CA 1.627 59.825 58.200 -0.003 0.000 1.026 156 S CB -1.591 61.604 63.200 -0.009 0.000 0.908 156 S HN 1.634 nan 8.310 nan 0.000 0.479 157 G N 0.066 108.891 108.800 0.040 0.000 2.284 157 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.247 157 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.247 157 G C 0.970 175.903 174.900 0.055 0.000 1.012 157 G CA 0.884 46.012 45.100 0.046 0.000 0.618 157 G HN 1.837 nan 8.290 nan 0.000 0.521 158 A N -0.378 122.473 122.820 0.053 0.000 2.178 158 A HA 0.491 4.809 4.320 -0.004 0.000 0.218 158 A C 1.186 178.809 177.584 0.066 0.000 1.157 158 A CA 1.447 53.512 52.037 0.046 0.000 0.689 158 A CB 0.018 19.037 19.000 0.031 0.000 0.787 158 A HN 1.070 nan 8.150 nan 0.000 0.465 159 L N 0.489 121.778 121.223 0.111 0.000 2.343 159 L HA 0.362 4.700 4.340 -0.004 0.000 0.278 159 L C 0.799 177.739 176.870 0.116 0.000 0.996 159 L CA 0.315 55.233 54.840 0.130 0.000 0.831 159 L CB 1.866 44.061 42.059 0.226 0.000 1.232 159 L HN 0.397 nan 8.230 nan 0.000 0.413 160 T N -1.694 112.890 114.554 0.049 0.000 3.010 160 T HA 0.060 4.407 4.350 -0.004 0.000 0.253 160 T C 0.774 175.446 174.700 -0.046 0.000 0.939 160 T CA -0.029 62.081 62.100 0.017 0.000 0.910 160 T CB 0.297 69.173 68.868 0.013 0.000 1.226 160 T HN 0.389 nan 8.240 nan 0.000 0.508 161 S N 0.812 116.483 115.700 -0.048 0.000 2.505 161 S HA 0.485 4.953 4.470 -0.004 0.000 0.276 161 S C 1.545 176.065 174.600 -0.134 0.000 1.274 161 S CA 0.670 58.821 58.200 -0.083 0.000 1.053 161 S CB -0.183 62.987 63.200 -0.050 0.000 0.919 161 S HN 1.394 nan 8.310 nan 0.000 0.490 162 G N 3.026 111.707 108.800 -0.197 0.000 2.175 162 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.244 162 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.244 162 G C 0.084 174.765 174.900 -0.365 0.000 0.982 162 G CA 0.049 45.002 45.100 -0.245 0.000 0.641 162 G HN 1.019 nan 8.290 nan 0.000 0.527 163 V N 0.575 120.274 119.914 -0.359 0.000 2.686 163 V HA 0.552 4.670 4.120 -0.004 0.000 0.295 163 V C 0.323 176.146 176.094 -0.452 0.000 1.055 163 V CA 0.001 62.102 62.300 -0.331 0.000 1.050 163 V CB 1.275 33.011 31.823 -0.145 0.000 0.984 163 V HN 0.413 nan 8.190 nan 0.000 0.482 164 H N 1.086 120.090 119.070 -0.111 0.000 3.177 164 H HA 0.348 4.901 4.556 -0.004 0.000 0.314 164 H C -0.483 174.732 175.328 -0.188 0.000 1.059 164 H CA -0.364 55.540 56.048 -0.240 0.000 1.515 164 H CB 1.284 30.826 29.762 -0.368 0.000 1.672 164 H HN 0.645 nan 8.280 nan 0.000 0.514 165 T N 4.300 118.849 114.554 -0.009 0.000 2.733 165 T HA 0.231 4.578 4.350 -0.004 0.000 0.294 165 T C -0.054 174.647 174.700 0.002 0.000 0.956 165 T CA -0.430 61.738 62.100 0.113 0.000 0.987 165 T CB 0.040 68.984 68.868 0.128 0.000 0.920 165 T HN 0.190 nan 8.240 nan 0.000 0.470 166 F N 3.661 123.685 119.950 0.123 0.000 2.378 166 F HA 0.419 4.943 4.527 -0.004 0.000 0.319 166 F C -1.664 174.189 175.800 0.088 0.000 1.155 166 F CA -2.374 55.683 58.000 0.095 0.000 1.157 166 F CB -0.067 38.984 39.000 0.084 0.000 1.252 166 F HN 0.337 nan 8.300 nan 0.000 0.550 167 P HA 0.258 nan 4.420 nan 0.000 0.271 167 P C -1.051 176.373 177.300 0.207 0.000 1.216 167 P CA -0.326 62.885 63.100 0.185 0.000 0.776 167 P CB 0.635 32.427 31.700 0.154 0.000 0.881 168 A N 2.573 125.500 122.820 0.178 0.000 2.332 168 A HA 0.511 4.829 4.320 -0.004 0.000 0.258 168 A C 0.095 177.826 177.584 0.246 0.000 1.087 168 A CA -0.297 51.875 52.037 0.225 0.000 0.802 168 A CB 0.094 19.220 19.000 0.210 0.000 1.042 168 A HN 0.469 nan 8.150 nan 0.000 0.489 169 V N -0.363 119.703 119.914 0.254 0.000 2.715 169 V HA 0.701 4.819 4.120 -0.004 0.000 0.310 169 V C -0.466 175.726 176.094 0.164 0.000 1.054 169 V CA -1.032 61.381 62.300 0.189 0.000 0.928 169 V CB 1.404 33.290 31.823 0.105 0.000 1.007 169 V HN 0.802 nan 8.190 nan 0.000 0.437 170 L N 4.136 125.381 121.223 0.037 0.000 2.268 170 L HA 0.468 4.806 4.340 -0.004 0.000 0.289 170 L C 0.457 177.247 176.870 -0.133 0.000 1.064 170 L CA 0.335 55.040 54.840 -0.226 0.000 0.824 170 L CB 0.464 42.388 42.059 -0.226 0.000 1.202 170 L HN 0.912 nan 8.230 nan 0.000 0.433 171 Q N 1.741 121.455 119.800 -0.142 0.000 2.443 171 Q HA 0.117 4.455 4.340 -0.004 0.000 0.232 171 Q C 1.266 177.210 176.000 -0.093 0.000 1.026 171 Q CA 0.474 56.228 55.803 -0.081 0.000 0.924 171 Q CB 0.508 29.210 28.738 -0.060 0.000 1.256 171 Q HN 0.795 nan 8.270 nan 0.000 0.519 172 S N -0.712 114.951 115.700 -0.062 0.000 2.507 172 S HA -0.146 4.321 4.470 -0.004 0.000 0.235 172 S C 1.674 176.230 174.600 -0.074 0.000 0.988 172 S CA 1.067 59.231 58.200 -0.060 0.000 0.944 172 S CB -0.255 62.921 63.200 -0.040 0.000 0.762 172 S HN 0.651 nan 8.310 nan 0.000 0.526 173 S N 0.342 115.993 115.700 -0.082 0.000 2.489 173 S HA 0.414 4.882 4.470 -0.004 0.000 0.228 173 S C 1.702 176.219 174.600 -0.138 0.000 0.995 173 S CA 0.608 58.755 58.200 -0.090 0.000 0.934 173 S CB -0.553 62.605 63.200 -0.069 0.000 0.771 173 S HN 1.421 nan 8.310 nan 0.000 0.522 174 G N 0.382 109.079 108.800 -0.172 0.000 2.201 174 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.212 174 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.212 174 G C -0.125 174.599 174.900 -0.293 0.000 0.994 174 G CA 0.012 44.961 45.100 -0.251 0.000 0.644 174 G HN 0.492 nan 8.290 nan 0.000 0.508 175 L N 0.236 121.329 121.223 -0.216 0.000 2.344 175 L HA 0.713 5.051 4.340 -0.004 0.000 0.272 175 L C 0.577 177.279 176.870 -0.281 0.000 1.035 175 L CA -1.494 53.250 54.840 -0.161 0.000 0.807 175 L CB 0.873 42.891 42.059 -0.068 0.000 1.237 175 L HN 0.070 nan 8.230 nan 0.000 0.442 176 Y N 0.110 120.237 120.300 -0.287 0.000 2.326 176 Y HA 0.419 4.967 4.550 -0.004 0.000 0.324 176 Y C 0.503 176.222 175.900 -0.301 0.000 1.291 176 Y CA -0.060 57.765 58.100 -0.458 0.000 1.348 176 Y CB 1.674 39.478 38.460 -1.092 0.000 1.294 176 Y HN 0.410 nan 8.280 nan 0.000 0.525 177 S N 1.895 117.684 115.700 0.148 0.000 2.603 177 S HA 0.642 5.110 4.470 -0.004 0.000 0.274 177 S C -1.938 172.838 174.600 0.293 0.000 1.168 177 S CA -0.679 57.665 58.200 0.241 0.000 0.963 177 S CB 0.249 63.535 63.200 0.144 0.000 1.078 177 S HN 0.549 nan 8.310 nan 0.000 0.477 178 L N 2.406 123.835 121.223 0.343 0.000 2.327 178 L HA 1.011 5.349 4.340 -0.004 0.000 0.258 178 L C -0.595 176.399 176.870 0.206 0.000 1.024 178 L CA -0.465 54.535 54.840 0.266 0.000 0.825 178 L CB 1.546 43.773 42.059 0.280 0.000 1.386 178 L HN 0.484 nan 8.230 nan 0.000 0.417 179 S N 0.744 116.575 115.700 0.219 0.000 2.526 179 S HA 0.840 5.308 4.470 -0.004 0.000 0.293 179 S C -1.086 173.746 174.600 0.388 0.000 1.092 179 S CA -0.275 58.056 58.200 0.219 0.000 0.980 179 S CB 1.223 64.448 63.200 0.042 0.000 1.048 179 S HN 1.053 nan 8.310 nan 0.000 0.483 180 S N 2.816 118.747 115.700 0.385 0.000 2.614 180 S HA 0.727 5.195 4.470 -0.004 0.000 0.288 180 S C -1.006 173.906 174.600 0.519 0.000 1.137 180 S CA -0.459 58.037 58.200 0.493 0.000 0.992 180 S CB 0.825 64.316 63.200 0.484 0.000 1.026 180 S HN 1.275 nan 8.310 nan 0.000 0.486 181 V N 2.287 122.426 119.914 0.376 0.000 2.962 181 V HA 0.978 5.096 4.120 -0.004 0.000 0.313 181 V C -0.697 175.275 176.094 -0.203 0.000 1.099 181 V CA -0.774 61.591 62.300 0.109 0.000 0.971 181 V CB 1.510 33.452 31.823 0.198 0.000 1.028 181 V HN 0.674 nan 8.190 nan 0.000 0.430 182 V N 1.941 121.546 119.914 -0.516 0.000 2.709 182 V HA 0.724 4.842 4.120 -0.004 0.000 0.308 182 V C -0.267 175.588 176.094 -0.399 0.000 1.062 182 V CA 0.205 62.158 62.300 -0.579 0.000 0.901 182 V CB 2.234 33.461 31.823 -0.994 0.000 1.003 182 V HN 1.256 nan 8.190 nan 0.000 0.425 183 T N 5.604 120.000 114.554 -0.263 0.000 2.795 183 T HA 0.722 5.070 4.350 -0.004 0.000 0.282 183 T C -0.454 174.125 174.700 -0.201 0.000 0.980 183 T CA 0.182 62.168 62.100 -0.189 0.000 1.012 183 T CB 0.920 69.738 68.868 -0.083 0.000 0.936 183 T HN 1.270 nan 8.240 nan 0.000 0.457 184 V N 3.110 122.901 119.914 -0.206 0.000 3.084 184 V HA 0.871 4.989 4.120 -0.004 0.000 0.311 184 V C -3.090 172.949 176.094 -0.091 0.000 1.311 184 V CA -2.895 59.309 62.300 -0.161 0.000 1.062 184 V CB 1.547 33.207 31.823 -0.271 0.000 1.113 184 V HN 0.566 nan 8.190 nan 0.000 0.468 185 P HA 0.452 nan 4.420 nan 0.000 0.297 185 P C 0.488 177.785 177.300 -0.006 0.000 1.331 185 P CA -0.168 62.923 63.100 -0.014 0.000 0.803 185 P CB 1.558 33.263 31.700 0.009 0.000 0.929 186 S N 1.829 117.522 115.700 -0.012 0.000 2.380 186 S HA -0.234 4.234 4.470 -0.004 0.000 0.229 186 S C 1.816 176.428 174.600 0.019 0.000 1.043 186 S CA 2.200 60.398 58.200 -0.003 0.000 1.038 186 S CB -1.184 62.014 63.200 -0.004 0.000 0.872 186 S HN 0.645 nan 8.310 nan 0.000 0.456 187 S N 2.066 117.778 115.700 0.021 0.000 2.469 187 S HA -0.090 4.378 4.470 -0.004 0.000 0.238 187 S C 1.805 176.434 174.600 0.048 0.000 0.998 187 S CA 1.079 59.297 58.200 0.029 0.000 0.957 187 S CB -0.643 62.570 63.200 0.022 0.000 0.764 187 S HN 0.699 nan 8.310 nan 0.000 0.514 188 S N 1.342 117.083 115.700 0.069 0.000 2.558 188 S HA 0.256 4.724 4.470 -0.004 0.000 0.217 188 S C 1.657 176.362 174.600 0.174 0.000 0.975 188 S CA -0.148 58.120 58.200 0.114 0.000 0.912 188 S CB -0.705 62.590 63.200 0.157 0.000 0.776 188 S HN 0.496 nan 8.310 nan 0.000 0.526 189 L N 1.160 122.466 121.223 0.139 0.000 2.043 189 L HA -0.049 4.288 4.340 -0.004 0.000 0.212 189 L C 2.787 179.742 176.870 0.143 0.000 1.075 189 L CA 1.608 56.545 54.840 0.161 0.000 0.752 189 L CB -1.090 41.015 42.059 0.077 0.000 0.891 189 L HN 0.583 nan 8.230 nan 0.000 0.432 190 G N -1.553 107.300 108.800 0.088 0.000 2.777 190 G HA2 -0.093 3.864 3.960 -0.004 0.000 0.211 190 G HA3 -0.093 3.864 3.960 -0.004 0.000 0.211 190 G C 1.523 176.450 174.900 0.046 0.000 1.149 190 G CA 0.908 46.046 45.100 0.063 0.000 0.785 190 G HN 0.466 nan 8.290 nan 0.000 0.536 191 T N -3.188 111.392 114.554 0.043 0.000 2.999 191 T HA 0.240 4.587 4.350 -0.004 0.000 0.247 191 T C 0.980 175.669 174.700 -0.018 0.000 1.012 191 T CA -0.027 62.082 62.100 0.015 0.000 1.048 191 T CB 0.282 69.158 68.868 0.014 0.000 1.020 191 T HN 0.124 nan 8.240 nan 0.000 0.478 192 Q N 3.031 122.816 119.800 -0.025 0.000 2.227 192 Q HA 0.530 4.868 4.340 -0.004 0.000 0.245 192 Q C -0.684 175.139 176.000 -0.294 0.000 0.926 192 Q CA -0.191 55.502 55.803 -0.184 0.000 0.895 192 Q CB 1.326 29.930 28.738 -0.223 0.000 1.230 192 Q HN 0.519 nan 8.270 nan 0.000 0.450 193 T N 0.406 114.699 114.554 -0.434 0.000 2.829 193 T HA 0.625 4.973 4.350 -0.004 0.000 0.280 193 T C -1.017 173.375 174.700 -0.513 0.000 0.999 193 T CA -0.562 61.357 62.100 -0.302 0.000 0.983 193 T CB 0.527 69.328 68.868 -0.112 0.000 0.968 193 T HN 0.400 nan 8.240 nan 0.000 0.446 194 Y N 0.809 121.196 120.300 0.145 0.000 2.328 194 Y HA 0.576 5.124 4.550 -0.004 0.000 0.336 194 Y C 0.439 176.523 175.900 0.306 0.000 0.960 194 Y CA -0.802 57.461 58.100 0.271 0.000 1.134 194 Y CB 2.215 40.834 38.460 0.265 0.000 1.166 194 Y HN 0.723 nan 8.280 nan 0.000 0.464 195 T N 2.948 117.711 114.554 0.349 0.000 2.879 195 T HA 0.372 4.720 4.350 -0.004 0.000 0.290 195 T C -0.611 173.945 174.700 -0.239 0.000 0.993 195 T CA -0.771 61.370 62.100 0.069 0.000 0.975 195 T CB 0.248 69.120 68.868 0.006 0.000 0.981 195 T HN 0.790 nan 8.240 nan 0.000 0.439 196 c N 2.949 121.149 118.600 -0.666 0.000 2.401 196 c HA 0.676 5.244 4.570 -0.004 0.000 0.365 196 c C 0.135 173.908 174.090 -0.528 0.000 1.250 196 c CA -1.130 54.532 56.329 -1.112 0.000 2.131 196 c CB -0.983 40.657 42.510 -1.451 0.000 2.445 196 c HN 0.888 nan 8.230 nan 0.000 0.550 197 N N 1.829 120.268 118.700 -0.435 0.000 2.501 197 N HA 0.526 5.264 4.740 -0.004 0.000 0.245 197 N C -0.907 174.467 175.510 -0.228 0.000 0.974 197 N CA -0.409 52.492 53.050 -0.249 0.000 0.941 197 N CB 1.553 39.940 38.487 -0.167 0.000 1.122 197 N HN 0.640 nan 8.380 nan 0.000 0.507 198 V N 2.200 121.993 119.914 -0.201 0.000 2.472 198 V HA 0.372 4.489 4.120 -0.004 0.000 0.290 198 V C -0.068 175.949 176.094 -0.129 0.000 1.037 198 V CA -0.749 61.445 62.300 -0.177 0.000 0.908 198 V CB 1.372 33.080 31.823 -0.192 0.000 0.985 198 V HN 0.754 nan 8.190 nan 0.000 0.454 199 N N 2.059 120.691 118.700 -0.113 0.000 2.519 199 N HA 0.276 5.014 4.740 -0.004 0.000 0.286 199 N C -1.088 174.398 175.510 -0.039 0.000 1.079 199 N CA -0.530 52.476 53.050 -0.072 0.000 0.878 199 N CB 0.836 39.282 38.487 -0.069 0.000 1.375 199 N HN 0.923 nan 8.380 nan 0.000 0.514 200 H N 4.900 123.889 119.070 -0.135 0.000 2.680 200 H HA 0.193 4.747 4.556 -0.004 0.000 0.260 200 H C 0.514 175.803 175.328 -0.064 0.000 1.328 200 H CA -0.472 55.501 56.048 -0.125 0.000 1.269 200 H CB 0.734 30.422 29.762 -0.123 0.000 1.446 200 H HN 0.565 nan 8.280 nan 0.000 0.527 201 K N 2.859 123.135 120.400 -0.206 0.000 2.063 201 K HA -0.103 4.215 4.320 -0.004 0.000 0.208 201 K C -1.024 175.406 176.600 -0.283 0.000 1.048 201 K CA 1.015 57.185 56.287 -0.196 0.000 0.928 201 K CB -0.993 31.428 32.500 -0.132 0.000 0.713 201 K HN 0.506 nan 8.250 nan 0.000 0.442 202 P HA -0.149 nan 4.420 nan 0.000 0.218 202 P C 1.175 178.309 177.300 -0.276 0.000 1.146 202 P CA 1.603 64.471 63.100 -0.386 0.000 0.813 202 P CB 0.047 31.465 31.700 -0.469 0.000 0.778 203 S N -2.844 112.658 115.700 -0.331 0.000 2.629 203 S HA 0.146 4.614 4.470 -0.004 0.000 0.236 203 S C 0.259 174.847 174.600 -0.021 0.000 1.010 203 S CA -0.380 57.796 58.200 -0.040 0.000 0.981 203 S CB -1.258 62.054 63.200 0.187 0.000 0.919 203 S HN 0.094 nan 8.310 nan 0.000 0.514 204 N N 0.807 119.462 118.700 -0.075 0.000 2.725 204 N HA -0.128 4.610 4.740 -0.004 0.000 0.251 204 N C -1.155 174.348 175.510 -0.012 0.000 1.031 204 N CA 0.918 53.943 53.050 -0.042 0.000 0.720 204 N CB -1.724 36.747 38.487 -0.027 0.000 0.930 204 N HN 0.393 nan 8.380 nan 0.000 0.543 205 T N 0.821 115.379 114.554 0.006 0.000 2.815 205 T HA 0.351 4.698 4.350 -0.004 0.000 0.289 205 T C -0.072 174.625 174.700 -0.005 0.000 1.000 205 T CA -0.600 61.513 62.100 0.022 0.000 0.958 205 T CB 1.561 70.474 68.868 0.075 0.000 0.944 205 T HN 0.058 nan 8.240 nan 0.000 0.442 206 K N 2.545 122.929 120.400 -0.027 0.000 2.292 206 K HA 0.759 5.077 4.320 -0.004 0.000 0.257 206 K C -1.147 175.417 176.600 -0.060 0.000 0.940 206 K CA -0.831 55.428 56.287 -0.048 0.000 0.811 206 K CB 2.278 34.750 32.500 -0.047 0.000 1.120 206 K HN 0.307 nan 8.250 nan 0.000 0.428 207 V N 2.005 121.868 119.914 -0.084 0.000 2.760 207 V HA 0.282 4.400 4.120 -0.004 0.000 0.309 207 V C -1.083 174.943 176.094 -0.115 0.000 1.077 207 V CA -1.042 61.201 62.300 -0.095 0.000 0.910 207 V CB 2.251 34.005 31.823 -0.115 0.000 1.008 207 V HN 0.704 nan 8.190 nan 0.000 0.424 208 D N 3.117 123.458 120.400 -0.098 0.000 2.440 208 D HA 0.438 5.076 4.640 -0.004 0.000 0.239 208 D C -0.562 175.681 176.300 -0.095 0.000 1.084 208 D CA -0.492 53.443 54.000 -0.108 0.000 0.843 208 D CB 2.358 43.111 40.800 -0.078 0.000 1.097 208 D HN 0.440 nan 8.370 nan 0.000 0.531 209 K N 2.194 122.519 120.400 -0.124 0.000 2.425 209 K HA 0.299 4.616 4.320 -0.004 0.000 0.259 209 K C -0.504 176.071 176.600 -0.041 0.000 0.978 209 K CA -0.822 55.419 56.287 -0.077 0.000 0.883 209 K CB 0.990 33.438 32.500 -0.088 0.000 1.110 209 K HN 0.137 nan 8.250 nan 0.000 0.436 210 R N 2.640 123.149 120.500 0.015 0.000 2.438 210 R HA 0.427 4.764 4.340 -0.004 0.000 0.287 210 R C -1.256 175.121 176.300 0.129 0.000 1.077 210 R CA -0.315 55.829 56.100 0.074 0.000 1.034 210 R CB 0.813 31.147 30.300 0.056 0.000 0.993 210 R HN 0.345 nan 8.270 nan 0.000 0.459 211 V N 5.375 125.421 119.914 0.221 0.000 2.531 211 V HA 0.429 4.547 4.120 -0.004 0.000 0.301 211 V C -0.567 175.661 176.094 0.223 0.000 1.034 211 V CA -0.620 61.821 62.300 0.235 0.000 0.865 211 V CB 1.319 33.338 31.823 0.328 0.000 0.995 211 V HN 1.017 nan 8.190 nan 0.000 0.424 212 E N 4.165 124.459 120.200 0.156 0.000 2.446 212 E HA 0.645 4.993 4.350 -0.004 0.000 0.276 212 E C -2.976 173.679 176.600 0.092 0.000 0.969 212 E CA -2.167 54.312 56.400 0.132 0.000 0.800 212 E CB 1.278 31.047 29.700 0.115 0.000 1.341 212 E HN 0.327 nan 8.360 nan 0.000 0.460 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.130 63.100 0.050 0.000 0.800 213 P CB 0.000 31.726 31.700 0.044 0.000 0.726