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 2q05_1_C DATA FIRST_RESID -1 DATA SEQUENCE GHXDKKSLYK YLLLRSTGDX HRAKSPTIXT RVTNNVYLGN YKNAXDAPSS DATA SEQUENCE EVKFKYVLNL TXDKYTLPNS NINIIHIPLV DDTTTDISKY FDDVTAFLSK DATA SEQUENCE CDQRNEPVLV HCAAGVNRSG AXILAYLXSK NKESLPXLYF LYVYHSXRDL DATA SEQUENCE RGAFVENPSF KRQIIEKYVI DK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.476 174.900 -0.706 0.000 0.946 -1 G CA 0.000 44.777 45.100 -0.538 0.000 0.502 3 K N 2.145 122.452 120.400 -0.155 0.000 1.977 3 K HA -0.219 4.101 4.320 -0.000 0.000 0.218 3 K C 2.015 178.465 176.600 -0.250 0.000 1.051 3 K CA 2.202 58.299 56.287 -0.316 0.000 0.953 3 K CB -0.121 32.418 32.500 0.066 0.000 0.727 3 K HN 0.543 nan 8.250 nan 0.000 0.445 4 K N 0.646 121.066 120.400 0.034 0.000 2.089 4 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 4 K C 2.008 178.642 176.600 0.056 0.000 1.048 4 K CA 2.273 58.629 56.287 0.115 0.000 0.926 4 K CB -0.440 32.116 32.500 0.094 0.000 0.714 4 K HN 0.022 nan 8.250 nan 0.000 0.448 5 S N 1.474 117.167 115.700 -0.011 0.000 2.356 5 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 5 S C 1.894 176.500 174.600 0.009 0.000 1.032 5 S CA 1.191 59.391 58.200 -0.001 0.000 1.005 5 S CB -0.488 62.691 63.200 -0.035 0.000 0.867 5 S HN 0.327 nan 8.310 nan 0.000 0.449 6 L N 1.125 122.284 121.223 -0.107 0.000 1.970 6 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 6 L C 2.080 178.976 176.870 0.044 0.000 1.071 6 L CA 1.906 56.681 54.840 -0.108 0.000 0.751 6 L CB -0.989 40.831 42.059 -0.398 0.000 0.889 6 L HN 0.235 nan 8.230 nan 0.000 0.432 7 Y N 0.072 120.440 120.300 0.112 0.000 2.274 7 Y HA -0.224 4.326 4.550 -0.000 0.000 0.290 7 Y C 2.660 178.616 175.900 0.093 0.000 1.145 7 Y CA 1.508 59.668 58.100 0.100 0.000 1.203 7 Y CB -0.863 37.638 38.460 0.068 0.000 0.984 7 Y HN 0.305 nan 8.280 nan 0.000 0.533 8 K N -0.570 119.962 120.400 0.220 0.000 2.025 8 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 8 K C 2.162 178.848 176.600 0.143 0.000 1.049 8 K CA 1.420 57.799 56.287 0.153 0.000 0.933 8 K CB -0.517 32.056 32.500 0.121 0.000 0.714 8 K HN 0.356 nan 8.250 nan 0.000 0.438 9 Y N 1.663 121.985 120.300 0.038 0.000 2.114 9 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 9 Y C 1.774 177.671 175.900 -0.004 0.000 1.143 9 Y CA 1.528 59.635 58.100 0.012 0.000 1.135 9 Y CB -0.408 38.062 38.460 0.016 0.000 0.980 9 Y HN -0.021 nan 8.280 nan 0.000 0.499 10 L N -0.042 121.174 121.223 -0.012 0.000 2.013 10 L HA -0.303 4.037 4.340 -0.000 0.000 0.212 10 L C 2.603 179.406 176.870 -0.113 0.000 1.073 10 L CA 1.820 56.605 54.840 -0.092 0.000 0.753 10 L CB -0.906 41.268 42.059 0.192 0.000 0.890 10 L HN 0.370 nan 8.230 nan 0.000 0.432 11 L N -0.696 120.527 121.223 0.000 0.000 2.083 11 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 11 L C 2.550 179.387 176.870 -0.054 0.000 1.083 11 L CA 1.074 55.915 54.840 0.001 0.000 0.752 11 L CB -0.291 41.796 42.059 0.047 0.000 0.899 11 L HN 0.276 nan 8.230 nan 0.000 0.433 12 L N -1.164 120.007 121.223 -0.086 0.000 2.027 12 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 12 L C 2.797 179.560 176.870 -0.179 0.000 1.074 12 L CA 0.698 55.479 54.840 -0.098 0.000 0.745 12 L CB -0.460 41.558 42.059 -0.069 0.000 0.898 12 L HN 0.154 nan 8.230 nan 0.000 0.433 13 R N 0.033 120.312 120.500 -0.369 0.000 2.127 13 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 13 R C 2.274 178.354 176.300 -0.367 0.000 1.134 13 R CA 1.300 57.051 56.100 -0.583 0.000 0.975 13 R CB -0.920 28.619 30.300 -1.269 0.000 0.865 13 R HN 0.263 nan 8.270 nan 0.000 0.447 14 S N -0.786 114.795 115.700 -0.199 0.000 2.558 14 S HA -0.012 4.458 4.470 -0.000 0.000 0.217 14 S C 1.102 175.710 174.600 0.014 0.000 0.975 14 S CA 0.973 59.175 58.200 0.005 0.000 0.912 14 S CB 0.355 63.588 63.200 0.054 0.000 0.776 14 S HN 0.538 nan 8.310 nan 0.000 0.526 15 T N -2.009 112.533 114.554 -0.020 0.000 3.174 15 T HA 0.545 4.895 4.350 -0.000 0.000 0.269 15 T C 1.104 175.802 174.700 -0.004 0.000 1.017 15 T CA 0.360 62.459 62.100 -0.003 0.000 0.899 15 T CB 0.565 69.431 68.868 -0.004 0.000 1.077 15 T HN 0.378 nan 8.240 nan 0.000 0.552 16 G N 0.861 109.657 108.800 -0.006 0.000 2.175 16 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.182 16 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.182 16 G C -0.448 174.448 174.900 -0.007 0.000 1.003 16 G CA -0.264 44.837 45.100 0.003 0.000 0.666 16 G HN 0.536 nan 8.290 nan 0.000 0.506 20 R N 1.798 122.363 120.500 0.108 0.000 2.522 20 R HA 0.397 4.737 4.340 -0.000 0.000 0.284 20 R C -0.172 176.201 176.300 0.121 0.000 1.032 20 R CA 0.448 56.587 56.100 0.064 0.000 1.049 20 R CB 0.060 30.404 30.300 0.073 0.000 0.956 20 R HN 0.853 nan 8.270 nan 0.000 0.422 21 A N 5.537 128.374 122.820 0.028 0.000 2.580 21 A HA -0.021 4.299 4.320 -0.000 0.000 0.244 21 A C -0.182 177.478 177.584 0.126 0.000 1.045 21 A CA 0.601 52.681 52.037 0.071 0.000 0.761 21 A CB 0.120 19.144 19.000 0.039 0.000 0.962 21 A HN 0.576 nan 8.150 nan 0.000 0.512 22 K N 2.277 122.779 120.400 0.170 0.000 2.221 22 K HA 0.394 4.714 4.320 -0.000 0.000 0.258 22 K C -0.246 176.411 176.600 0.094 0.000 0.944 22 K CA -0.354 56.001 56.287 0.113 0.000 0.823 22 K CB 1.863 34.419 32.500 0.094 0.000 1.113 22 K HN 0.653 nan 8.250 nan 0.000 0.431 23 S N 4.111 119.852 115.700 0.069 0.000 2.516 23 S HA 0.190 4.660 4.470 -0.000 0.000 0.282 23 S C -1.998 172.639 174.600 0.061 0.000 1.286 23 S CA -0.903 57.337 58.200 0.066 0.000 1.066 23 S CB -0.007 63.224 63.200 0.052 0.000 0.884 23 S HN 0.347 nan 8.310 nan 0.000 0.491 24 P HA 0.288 nan 4.420 nan 0.000 0.274 24 P C 0.645 177.975 177.300 0.051 0.000 1.237 24 P CA -0.477 62.659 63.100 0.060 0.000 0.793 24 P CB 0.629 32.375 31.700 0.076 0.000 0.977 25 T N -2.030 112.548 114.554 0.040 0.000 3.028 25 T HA 0.224 4.573 4.350 -0.000 0.000 0.250 25 T C 1.118 175.838 174.700 0.033 0.000 0.979 25 T CA -0.042 62.077 62.100 0.033 0.000 1.004 25 T CB -0.548 68.333 68.868 0.023 0.000 1.120 25 T HN 0.455 nan 8.240 nan 0.000 0.482 29 R N 2.789 123.248 120.500 -0.068 0.000 2.248 29 R HA 0.457 4.797 4.340 -0.000 0.000 0.337 29 R C 1.396 177.527 176.300 -0.282 0.000 1.085 29 R CA -0.246 55.579 56.100 -0.458 0.000 0.934 29 R CB 0.299 30.322 30.300 -0.462 0.000 1.034 29 R HN 0.567 nan 8.270 nan 0.000 0.465 30 V N 1.419 121.197 119.914 -0.227 0.000 2.500 30 V HA 0.052 4.172 4.120 -0.000 0.000 0.243 30 V C 0.806 176.843 176.094 -0.095 0.000 1.039 30 V CA 1.631 63.865 62.300 -0.111 0.000 1.053 30 V CB 0.032 31.843 31.823 -0.020 0.000 0.695 30 V HN 0.821 nan 8.190 nan 0.000 0.463 31 T N -2.923 111.572 114.554 -0.099 0.000 2.633 31 T HA 0.344 4.694 4.350 -0.000 0.000 0.262 31 T C 0.872 175.511 174.700 -0.102 0.000 0.920 31 T CA 0.269 62.340 62.100 -0.050 0.000 1.062 31 T CB 0.850 69.760 68.868 0.070 0.000 1.390 31 T HN 0.212 nan 8.240 nan 0.000 0.549 32 N N 0.585 119.264 118.700 -0.035 0.000 2.104 32 N HA -0.077 4.663 4.740 -0.000 0.000 0.190 32 N C 1.247 176.755 175.510 -0.003 0.000 1.024 32 N CA 2.063 55.098 53.050 -0.025 0.000 0.853 32 N CB -0.497 37.994 38.487 0.006 0.000 1.008 32 N HN 0.642 nan 8.380 nan 0.000 0.424 33 N N -1.869 116.853 118.700 0.037 0.000 2.210 33 N HA 0.187 4.927 4.740 -0.000 0.000 0.203 33 N C -1.184 174.465 175.510 0.232 0.000 1.175 33 N CA -0.134 52.999 53.050 0.138 0.000 0.894 33 N CB 1.475 40.025 38.487 0.103 0.000 1.041 33 N HN -0.097 nan 8.380 nan 0.000 0.506 34 V N 1.790 121.755 119.914 0.085 0.000 2.370 34 V HA 0.321 4.441 4.120 -0.000 0.000 0.279 34 V C -0.879 175.250 176.094 0.057 0.000 1.029 34 V CA -0.557 61.832 62.300 0.148 0.000 0.870 34 V CB 0.142 32.024 31.823 0.098 0.000 0.984 34 V HN 0.117 nan 8.190 nan 0.000 0.451 35 Y N 4.405 124.828 120.300 0.206 0.000 2.487 35 Y HA 0.712 5.262 4.550 -0.000 0.000 0.337 35 Y C -0.141 175.853 175.900 0.158 0.000 1.076 35 Y CA -1.019 57.202 58.100 0.202 0.000 1.115 35 Y CB 1.993 40.644 38.460 0.319 0.000 1.235 35 Y HN 0.498 nan 8.280 nan 0.000 0.468 36 L N 1.507 122.892 121.223 0.271 0.000 2.346 36 L HA 0.960 5.300 4.340 -0.000 0.000 0.276 36 L C -0.336 176.652 176.870 0.197 0.000 1.006 36 L CA -0.027 54.941 54.840 0.214 0.000 0.817 36 L CB 1.531 43.701 42.059 0.186 0.000 1.272 36 L HN 0.746 nan 8.230 nan 0.000 0.421 37 G N 2.859 111.767 108.800 0.180 0.000 2.606 37 G HA2 0.408 4.368 3.960 -0.000 0.000 0.300 37 G HA3 0.408 4.368 3.960 -0.000 0.000 0.300 37 G C -1.636 173.352 174.900 0.146 0.000 1.360 37 G CA -0.449 44.731 45.100 0.134 0.000 0.783 37 G HN 0.888 nan 8.290 nan 0.000 0.484 38 N N -1.904 116.844 118.700 0.081 0.000 2.725 38 N HA 0.306 5.046 4.740 -0.000 0.000 0.312 38 N C 0.790 176.289 175.510 -0.018 0.000 1.295 38 N CA -0.961 52.151 53.050 0.103 0.000 0.914 38 N CB 0.509 39.051 38.487 0.092 0.000 1.177 38 N HN 0.480 nan 8.380 nan 0.000 0.601 39 Y N -0.514 119.728 120.300 -0.096 0.000 2.293 39 Y HA -0.025 4.525 4.550 -0.000 0.000 0.291 39 Y C 2.410 178.119 175.900 -0.319 0.000 1.137 39 Y CA 1.756 59.689 58.100 -0.279 0.000 1.202 39 Y CB 0.104 38.489 38.460 -0.124 0.000 0.990 39 Y HN 0.677 nan 8.280 nan 0.000 0.537 40 K N 0.349 120.733 120.400 -0.027 0.000 2.057 40 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 40 K C 1.521 178.017 176.600 -0.173 0.000 1.050 40 K CA 1.928 58.169 56.287 -0.078 0.000 0.935 40 K CB -0.280 32.210 32.500 -0.017 0.000 0.715 40 K HN 0.472 nan 8.250 nan 0.000 0.439 41 N N 0.846 119.448 118.700 -0.162 0.000 2.094 41 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 41 N C 0.795 176.120 175.510 -0.309 0.000 1.023 41 N CA 0.727 53.674 53.050 -0.172 0.000 0.857 41 N CB -0.265 38.161 38.487 -0.101 0.000 1.013 41 N HN 0.260 nan 8.380 nan 0.000 0.426 45 A N 1.870 124.600 122.820 -0.150 0.000 1.896 45 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 45 A C -0.460 177.143 177.584 0.032 0.000 1.206 45 A CA 2.179 54.139 52.037 -0.129 0.000 0.647 45 A CB -1.606 17.190 19.000 -0.340 0.000 0.828 45 A HN 0.204 nan 8.150 nan 0.000 0.455 46 P HA -0.118 nan 4.420 nan 0.000 0.216 46 P C 1.384 178.701 177.300 0.028 0.000 1.150 46 P CA 1.874 64.990 63.100 0.026 0.000 0.837 46 P CB -0.186 31.514 31.700 0.001 0.000 0.786 47 S N -2.458 113.249 115.700 0.011 0.000 2.679 47 S HA 0.184 4.654 4.470 -0.000 0.000 0.233 47 S C 0.719 175.328 174.600 0.015 0.000 0.951 47 S CA -0.475 57.729 58.200 0.007 0.000 0.973 47 S CB -0.857 62.340 63.200 -0.005 0.000 0.778 47 S HN 0.001 nan 8.310 nan 0.000 0.477 48 S N 0.627 116.353 115.700 0.043 0.000 2.616 48 S HA 0.306 4.776 4.470 -0.000 0.000 0.277 48 S C 1.190 175.787 174.600 -0.005 0.000 1.234 48 S CA -0.535 57.693 58.200 0.046 0.000 1.028 48 S CB 0.792 64.083 63.200 0.151 0.000 0.988 48 S HN 0.303 nan 8.310 nan 0.000 0.522 49 E N 1.660 121.845 120.200 -0.026 0.000 2.118 49 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 49 E C 0.624 177.151 176.600 -0.122 0.000 0.992 49 E CA 0.820 57.187 56.400 -0.054 0.000 0.804 49 E CB -0.636 29.042 29.700 -0.037 0.000 0.741 49 E HN 0.515 nan 8.360 nan 0.000 0.458 50 V N 2.070 121.850 119.914 -0.223 0.000 2.655 50 V HA -0.042 4.078 4.120 -0.000 0.000 0.300 50 V C 0.494 176.292 176.094 -0.493 0.000 1.044 50 V CA 0.298 62.306 62.300 -0.488 0.000 1.095 50 V CB 0.470 31.693 31.823 -1.001 0.000 0.952 50 V HN 0.039 nan 8.190 nan 0.000 0.485 51 K N 5.284 125.437 120.400 -0.412 0.000 2.290 51 K HA 0.413 4.733 4.320 -0.000 0.000 0.250 51 K C -0.794 175.657 176.600 -0.249 0.000 1.092 51 K CA -0.022 56.126 56.287 -0.231 0.000 1.006 51 K CB 0.171 32.595 32.500 -0.126 0.000 1.549 51 K HN 0.413 nan 8.250 nan 0.000 0.436 52 F N 1.896 121.797 119.950 -0.082 0.000 2.529 52 F HA 0.052 4.578 4.527 -0.000 0.000 0.365 52 F C 1.578 177.339 175.800 -0.065 0.000 1.102 52 F CA -0.007 57.960 58.000 -0.055 0.000 1.271 52 F CB 0.723 39.693 39.000 -0.051 0.000 1.120 52 F HN 0.237 nan 8.300 nan 0.000 0.579 53 K N 2.264 122.719 120.400 0.091 0.000 2.334 53 K HA 0.090 4.410 4.320 -0.000 0.000 0.195 53 K C -0.616 175.803 176.600 -0.301 0.000 1.045 53 K CA 0.623 56.809 56.287 -0.168 0.000 1.004 53 K CB 0.232 32.532 32.500 -0.333 0.000 0.837 53 K HN 0.475 nan 8.250 nan 0.000 0.510 54 Y N -0.427 120.005 120.300 0.221 0.000 2.477 54 Y HA 0.371 4.921 4.550 -0.000 0.000 0.347 54 Y C -0.386 175.618 175.900 0.173 0.000 0.981 54 Y CA -1.140 57.092 58.100 0.220 0.000 1.033 54 Y CB 2.181 40.855 38.460 0.357 0.000 1.245 54 Y HN -0.420 nan 8.280 nan 0.000 0.455 55 V N 4.104 124.189 119.914 0.284 0.000 2.588 55 V HA 0.408 4.528 4.120 -0.000 0.000 0.304 55 V C -1.224 174.961 176.094 0.151 0.000 1.042 55 V CA -0.790 61.613 62.300 0.172 0.000 0.877 55 V CB 2.085 33.977 31.823 0.114 0.000 0.996 55 V HN 0.533 nan 8.190 nan 0.000 0.425 56 L N 5.056 126.348 121.223 0.116 0.000 2.277 56 L HA 0.582 4.922 4.340 -0.000 0.000 0.284 56 L C -0.219 176.560 176.870 -0.153 0.000 1.028 56 L CA -0.055 54.782 54.840 -0.004 0.000 0.835 56 L CB 0.979 43.059 42.059 0.034 0.000 1.215 56 L HN 0.685 nan 8.230 nan 0.000 0.425 57 N N 4.844 123.436 118.700 -0.180 0.000 2.420 57 N HA 0.241 4.981 4.740 -0.000 0.000 0.249 57 N C 0.017 175.460 175.510 -0.112 0.000 1.033 57 N CA -0.088 52.765 53.050 -0.328 0.000 0.944 57 N CB 0.688 39.124 38.487 -0.085 0.000 1.113 57 N HN 0.764 nan 8.380 nan 0.000 0.502 58 L N 1.725 122.826 121.223 -0.204 0.000 2.640 58 L HA 0.150 4.490 4.340 -0.000 0.000 0.230 58 L C 1.218 178.105 176.870 0.027 0.000 1.123 58 L CA -0.158 54.631 54.840 -0.084 0.000 0.900 58 L CB -0.408 41.587 42.059 -0.106 0.000 1.146 58 L HN 0.597 nan 8.230 nan 0.000 0.484 62 K N 1.216 121.518 120.400 -0.163 0.000 2.355 62 K HA 0.433 4.752 4.320 -0.000 0.000 0.270 62 K C -0.303 176.276 176.600 -0.035 0.000 1.003 62 K CA -0.084 56.022 56.287 -0.302 0.000 0.957 62 K CB 0.511 32.951 32.500 -0.100 0.000 0.939 62 K HN 0.520 nan 8.250 nan 0.000 0.482 63 Y N -2.646 117.592 120.300 -0.102 0.000 2.670 63 Y HA 0.512 5.062 4.550 -0.000 0.000 0.334 63 Y C -0.921 174.957 175.900 -0.036 0.000 1.185 63 Y CA -1.315 56.771 58.100 -0.022 0.000 1.053 63 Y CB 1.158 39.645 38.460 0.045 0.000 1.298 63 Y HN 0.604 nan 8.280 nan 0.000 0.459 64 T N 0.323 115.004 114.554 0.211 0.000 2.924 64 T HA 0.672 5.022 4.350 -0.000 0.000 0.291 64 T C -1.482 173.340 174.700 0.203 0.000 1.045 64 T CA -0.868 61.298 62.100 0.110 0.000 1.015 64 T CB 1.844 70.738 68.868 0.044 0.000 1.103 64 T HN 0.576 nan 8.240 nan 0.000 0.496 65 L N 3.215 124.511 121.223 0.121 0.000 2.408 65 L HA 0.384 4.724 4.340 -0.000 0.000 0.257 65 L C -1.408 175.485 176.870 0.039 0.000 1.053 65 L CA -2.502 52.386 54.840 0.080 0.000 0.922 65 L CB 0.599 42.703 42.059 0.075 0.000 1.261 65 L HN 0.534 nan 8.230 nan 0.000 0.458 66 P HA -0.159 nan 4.420 nan 0.000 0.214 66 P C 0.758 178.065 177.300 0.011 0.000 1.163 66 P CA 1.462 64.573 63.100 0.019 0.000 0.889 66 P CB 0.454 32.165 31.700 0.017 0.000 0.790 67 N N -0.404 118.301 118.700 0.008 0.000 2.515 67 N HA -0.022 4.718 4.740 -0.000 0.000 0.185 67 N C 0.784 176.296 175.510 0.003 0.000 1.109 67 N CA 0.069 53.121 53.050 0.004 0.000 0.903 67 N CB -0.113 38.375 38.487 0.002 0.000 0.969 67 N HN 0.283 nan 8.380 nan 0.000 0.450 68 S N -0.695 115.009 115.700 0.006 0.000 2.693 68 S HA 0.168 4.638 4.470 -0.000 0.000 0.276 68 S C 0.348 174.949 174.600 0.001 0.000 1.192 68 S CA -0.810 57.393 58.200 0.006 0.000 0.994 68 S CB 1.374 64.582 63.200 0.013 0.000 1.012 68 S HN 0.148 nan 8.310 nan 0.000 0.550 69 N N 0.047 118.744 118.700 -0.004 0.000 2.273 69 N HA 0.258 4.998 4.740 -0.000 0.000 0.231 69 N C -0.620 174.870 175.510 -0.033 0.000 1.134 69 N CA -0.171 52.868 53.050 -0.018 0.000 0.856 69 N CB 0.034 38.507 38.487 -0.022 0.000 1.068 69 N HN 0.597 nan 8.380 nan 0.000 0.510 70 I N 1.244 121.805 120.570 -0.015 0.000 2.575 70 I HA 0.046 4.216 4.170 -0.000 0.000 0.285 70 I C 0.046 176.145 176.117 -0.029 0.000 1.085 70 I CA -0.347 60.942 61.300 -0.019 0.000 1.403 70 I CB 0.646 38.662 38.000 0.027 0.000 1.409 70 I HN 0.030 nan 8.210 nan 0.000 0.557 71 N N 7.385 126.046 118.700 -0.066 0.000 2.419 71 N HA 0.402 5.142 4.740 -0.000 0.000 0.264 71 N C -0.627 174.957 175.510 0.124 0.000 1.031 71 N CA -0.258 52.805 53.050 0.020 0.000 0.951 71 N CB 1.535 40.039 38.487 0.029 0.000 1.101 71 N HN 0.391 nan 8.380 nan 0.000 0.488 72 I N 3.212 123.807 120.570 0.042 0.000 2.315 72 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 72 I C 0.342 176.439 176.117 -0.034 0.000 1.006 72 I CA -0.499 60.790 61.300 -0.017 0.000 1.265 72 I CB 0.930 38.824 38.000 -0.176 0.000 1.387 72 I HN 0.221 nan 8.210 nan 0.000 0.475 73 I N 5.795 126.339 120.570 -0.043 0.000 2.354 73 I HA 0.268 4.438 4.170 -0.000 0.000 0.292 73 I C -0.067 176.007 176.117 -0.071 0.000 0.989 73 I CA -0.439 60.796 61.300 -0.109 0.000 1.188 73 I CB 1.182 39.017 38.000 -0.275 0.000 1.342 73 I HN 0.607 nan 8.210 nan 0.000 0.457 74 H N 7.489 126.448 119.070 -0.184 0.000 2.551 74 H HA 0.534 5.090 4.556 -0.000 0.000 0.321 74 H C -1.152 174.074 175.328 -0.169 0.000 1.028 74 H CA -0.740 55.202 56.048 -0.176 0.000 1.215 74 H CB 1.273 30.941 29.762 -0.157 0.000 1.414 74 H HN 0.491 nan 8.280 nan 0.000 0.480 75 I N 8.647 129.038 120.570 -0.298 0.000 2.437 75 I HA 0.208 4.378 4.170 -0.000 0.000 0.279 75 I C -2.384 173.429 176.117 -0.506 0.000 1.028 75 I CA -2.094 58.929 61.300 -0.463 0.000 1.142 75 I CB 1.844 39.571 38.000 -0.455 0.000 1.266 75 I HN 0.452 nan 8.210 nan 0.000 0.461 76 P HA 0.214 nan 4.420 nan 0.000 0.275 76 P C -0.864 176.299 177.300 -0.228 0.000 1.276 76 P CA 0.158 63.051 63.100 -0.344 0.000 0.782 76 P CB 0.687 32.203 31.700 -0.307 0.000 0.851 77 L N 3.696 124.828 121.223 -0.151 0.000 2.334 77 L HA 0.470 4.810 4.340 -0.000 0.000 0.273 77 L C 0.310 177.191 176.870 0.018 0.000 1.013 77 L CA -1.478 53.297 54.840 -0.108 0.000 0.816 77 L CB 2.131 44.093 42.059 -0.162 0.000 1.278 77 L HN 0.059 nan 8.230 nan 0.000 0.431 78 V N 0.645 120.598 119.914 0.065 0.000 2.461 78 V HA 0.061 4.181 4.120 -0.000 0.000 0.275 78 V C -0.138 176.082 176.094 0.210 0.000 1.047 78 V CA -0.248 62.115 62.300 0.105 0.000 0.955 78 V CB 1.313 33.186 31.823 0.082 0.000 0.988 78 V HN 0.659 nan 8.190 nan 0.000 0.471 79 D N 4.262 124.760 120.400 0.162 0.000 2.522 79 D HA 0.341 4.981 4.640 -0.000 0.000 0.218 79 D C -0.280 175.997 176.300 -0.038 0.000 1.149 79 D CA -0.269 53.807 54.000 0.126 0.000 0.981 79 D CB 0.163 41.026 40.800 0.105 0.000 1.041 79 D HN 0.790 nan 8.370 nan 0.000 0.518 80 D N -0.965 119.389 120.400 -0.077 0.000 2.867 80 D HA 0.203 4.843 4.640 -0.000 0.000 0.308 80 D C 0.749 176.934 176.300 -0.192 0.000 1.202 80 D CA -0.465 53.461 54.000 -0.124 0.000 1.035 80 D CB 0.175 40.951 40.800 -0.040 0.000 1.427 80 D HN -0.005 nan 8.370 nan 0.000 0.570 81 T N -4.205 110.275 114.554 -0.123 0.000 3.086 81 T HA 0.115 4.465 4.350 -0.000 0.000 0.250 81 T C 1.266 175.954 174.700 -0.021 0.000 1.074 81 T CA 1.100 63.138 62.100 -0.102 0.000 0.988 81 T CB -0.653 68.162 68.868 -0.089 0.000 0.988 81 T HN 0.562 nan 8.240 nan 0.000 0.530 82 T N -2.026 112.530 114.554 0.004 0.000 3.001 82 T HA 0.216 4.566 4.350 -0.000 0.000 0.251 82 T C 0.794 175.527 174.700 0.055 0.000 1.040 82 T CA -0.156 61.959 62.100 0.025 0.000 0.985 82 T CB -0.166 68.710 68.868 0.012 0.000 1.011 82 T HN 0.186 nan 8.240 nan 0.000 0.509 83 T N 3.329 117.939 114.554 0.094 0.000 2.851 83 T HA 0.223 4.573 4.350 -0.000 0.000 0.298 83 T C -0.521 174.268 174.700 0.148 0.000 0.977 83 T CA -0.180 61.995 62.100 0.126 0.000 1.126 83 T CB 0.693 69.658 68.868 0.160 0.000 0.916 83 T HN 0.287 nan 8.240 nan 0.000 0.529 84 D N 2.951 123.394 120.400 0.072 0.000 2.325 84 D HA 0.133 4.773 4.640 -0.000 0.000 0.251 84 D C 1.039 177.330 176.300 -0.016 0.000 1.196 84 D CA -0.522 53.484 54.000 0.010 0.000 0.866 84 D CB 0.502 41.275 40.800 -0.044 0.000 1.101 84 D HN 0.589 nan 8.370 nan 0.000 0.476 85 I N 0.871 121.368 120.570 -0.121 0.000 4.181 85 I HA 0.073 4.243 4.170 -0.000 0.000 0.331 85 I C 1.698 177.420 176.117 -0.658 0.000 1.312 85 I CA -0.272 60.890 61.300 -0.230 0.000 1.146 85 I CB 0.099 37.845 38.000 -0.424 0.000 1.074 85 I HN 0.197 nan 8.210 nan 0.000 0.402 86 S N 3.037 118.270 115.700 -0.777 0.000 2.400 86 S HA -0.252 4.218 4.470 -0.000 0.000 0.232 86 S C 1.998 176.200 174.600 -0.663 0.000 1.025 86 S CA 1.584 59.102 58.200 -1.137 0.000 0.993 86 S CB -0.757 62.206 63.200 -0.394 0.000 0.808 86 S HN 0.740 nan 8.310 nan 0.000 0.478 87 K N 0.376 120.490 120.400 -0.476 0.000 2.360 87 K HA -0.130 4.190 4.320 -0.000 0.000 0.201 87 K C 1.126 177.400 176.600 -0.543 0.000 1.046 87 K CA 1.552 57.551 56.287 -0.480 0.000 0.940 87 K CB -0.648 31.521 32.500 -0.551 0.000 0.748 87 K HN 0.563 nan 8.250 nan 0.000 0.465 88 Y N -0.927 119.210 120.300 -0.271 0.000 2.458 88 Y HA 0.204 4.754 4.550 -0.000 0.000 0.254 88 Y C 1.357 177.269 175.900 0.019 0.000 1.120 88 Y CA -0.627 57.390 58.100 -0.137 0.000 1.282 88 Y CB 0.058 38.431 38.460 -0.144 0.000 1.109 88 Y HN -0.139 nan 8.280 nan 0.000 0.526 89 F N 1.105 121.141 119.950 0.143 0.000 2.065 89 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 89 F C 1.981 177.888 175.800 0.178 0.000 1.112 89 F CA 1.243 59.348 58.000 0.175 0.000 1.212 89 F CB -1.017 38.093 39.000 0.183 0.000 0.975 89 F HN 0.089 nan 8.300 nan 0.000 0.476 90 D N 0.077 120.667 120.400 0.317 0.000 2.097 90 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 90 D C 1.911 178.323 176.300 0.186 0.000 0.989 90 D CA 1.534 55.668 54.000 0.223 0.000 0.827 90 D CB -0.502 40.379 40.800 0.135 0.000 0.966 90 D HN 0.232 nan 8.370 nan 0.000 0.456 91 D N 0.020 120.512 120.400 0.153 0.000 2.117 91 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 91 D C 2.293 178.692 176.300 0.165 0.000 0.987 91 D CA 0.398 54.475 54.000 0.130 0.000 0.829 91 D CB -0.231 40.623 40.800 0.090 0.000 0.961 91 D HN 0.082 nan 8.370 nan 0.000 0.460 92 V N 1.257 121.288 119.914 0.196 0.000 2.323 92 V HA -0.198 3.922 4.120 -0.000 0.000 0.244 92 V C 2.761 178.970 176.094 0.192 0.000 1.041 92 V CA 2.132 64.550 62.300 0.196 0.000 1.025 92 V CB -0.882 31.054 31.823 0.187 0.000 0.656 92 V HN 0.372 nan 8.190 nan 0.000 0.451 93 T N -1.091 113.595 114.554 0.220 0.000 2.867 93 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 93 T C 1.847 176.648 174.700 0.169 0.000 1.057 93 T CA 1.449 63.680 62.100 0.218 0.000 1.136 93 T CB -0.343 68.719 68.868 0.324 0.000 0.874 93 T HN 0.430 nan 8.240 nan 0.000 0.466 94 A N 0.727 123.648 122.820 0.167 0.000 1.929 94 A HA 0.177 4.497 4.320 -0.000 0.000 0.216 94 A C 1.996 179.637 177.584 0.095 0.000 1.176 94 A CA 1.192 53.307 52.037 0.130 0.000 0.628 94 A CB -1.016 18.059 19.000 0.125 0.000 0.816 94 A HN 0.554 nan 8.150 nan 0.000 0.444 95 F N 0.673 120.598 119.950 -0.042 0.000 2.113 95 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 95 F C 1.840 177.543 175.800 -0.162 0.000 1.103 95 F CA 1.563 59.497 58.000 -0.110 0.000 1.248 95 F CB -0.313 38.606 39.000 -0.135 0.000 0.999 95 F HN 0.122 nan 8.300 nan 0.000 0.475 96 L N -0.658 120.344 121.223 -0.368 0.000 2.083 96 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 96 L C 2.774 179.324 176.870 -0.533 0.000 1.083 96 L CA 1.503 55.941 54.840 -0.670 0.000 0.752 96 L CB -1.030 40.450 42.059 -0.964 0.000 0.899 96 L HN 0.253 nan 8.230 nan 0.000 0.433 97 S N -0.106 115.462 115.700 -0.221 0.000 2.370 97 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 97 S C 2.023 176.595 174.600 -0.046 0.000 1.033 97 S CA 1.405 59.642 58.200 0.061 0.000 1.011 97 S CB -0.020 63.283 63.200 0.171 0.000 0.852 97 S HN 0.304 nan 8.310 nan 0.000 0.457 98 K N -0.075 120.245 120.400 -0.134 0.000 2.063 98 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 98 K C 2.354 178.852 176.600 -0.171 0.000 1.048 98 K CA 1.566 57.775 56.287 -0.131 0.000 0.928 98 K CB -0.464 31.953 32.500 -0.138 0.000 0.713 98 K HN 0.446 nan 8.250 nan 0.000 0.442 99 C N 1.134 120.231 119.300 -0.339 0.000 2.425 99 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 99 C C 2.197 177.141 174.990 -0.078 0.000 1.280 99 C CA 0.606 59.477 59.018 -0.244 0.000 1.744 99 C CB -0.630 26.876 27.740 -0.389 0.000 1.989 99 C HN 0.462 nan 8.230 nan 0.000 0.491 100 D N -0.223 120.146 120.400 -0.052 0.000 2.234 100 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 100 D C 2.315 178.630 176.300 0.026 0.000 0.962 100 D CA 0.927 54.943 54.000 0.028 0.000 0.855 100 D CB -0.301 40.565 40.800 0.110 0.000 0.951 100 D HN 0.597 nan 8.370 nan 0.000 0.500 101 Q N 0.000 119.808 119.800 0.013 0.000 2.083 101 Q HA 0.017 4.357 4.340 -0.000 0.000 0.198 101 Q C 1.538 177.548 176.000 0.016 0.000 0.969 101 Q CA 0.814 56.628 55.803 0.017 0.000 0.838 101 Q CB 0.214 28.961 28.738 0.016 0.000 0.900 101 Q HN 0.146 nan 8.270 nan 0.000 0.436 102 R N 0.649 121.157 120.500 0.013 0.000 2.334 102 R HA 0.119 4.459 4.340 -0.000 0.000 0.220 102 R C -0.158 176.159 176.300 0.029 0.000 0.917 102 R CA -0.094 56.020 56.100 0.025 0.000 1.073 102 R CB 0.076 30.399 30.300 0.037 0.000 1.056 102 R HN 0.204 nan 8.270 nan 0.000 0.506 103 N N 2.474 121.189 118.700 0.025 0.000 2.705 103 N HA -0.182 4.558 4.740 -0.000 0.000 0.255 103 N C -1.154 174.378 175.510 0.037 0.000 1.008 103 N CA 1.089 54.156 53.050 0.029 0.000 0.742 103 N CB -0.663 37.836 38.487 0.020 0.000 0.906 103 N HN 0.523 nan 8.380 nan 0.000 0.541 104 E N 0.506 120.740 120.200 0.057 0.000 2.183 104 E HA 0.260 4.610 4.350 -0.000 0.000 0.250 104 E C -2.464 174.218 176.600 0.138 0.000 0.901 104 E CA -1.696 54.760 56.400 0.093 0.000 0.741 104 E CB 1.026 30.822 29.700 0.161 0.000 1.182 104 E HN 0.101 nan 8.360 nan 0.000 0.425 105 P HA -0.089 nan 4.420 nan 0.000 0.264 105 P C -0.920 176.616 177.300 0.393 0.000 1.183 105 P CA 0.080 63.274 63.100 0.157 0.000 0.763 105 P CB 0.662 32.255 31.700 -0.179 0.000 0.807 106 V N 5.471 125.713 119.914 0.546 0.000 2.733 106 V HA 0.392 4.512 4.120 -0.000 0.000 0.306 106 V C -1.319 175.076 176.094 0.501 0.000 1.084 106 V CA -0.968 61.648 62.300 0.525 0.000 0.905 106 V CB 1.790 33.797 31.823 0.308 0.000 1.010 106 V HN 0.346 nan 8.190 nan 0.000 0.424 107 L N 7.248 128.589 121.223 0.196 0.000 2.264 107 L HA 0.659 4.999 4.340 -0.000 0.000 0.289 107 L C -0.492 176.464 176.870 0.144 0.000 1.044 107 L CA -0.416 54.446 54.840 0.038 0.000 0.807 107 L CB 1.715 43.510 42.059 -0.439 0.000 1.192 107 L HN 0.699 nan 8.230 nan 0.000 0.425 108 V N 5.393 125.416 119.914 0.182 0.000 2.427 108 V HA 0.577 4.697 4.120 -0.000 0.000 0.286 108 V C -0.838 175.360 176.094 0.173 0.000 1.034 108 V CA -0.054 62.330 62.300 0.141 0.000 0.893 108 V CB 1.419 33.312 31.823 0.117 0.000 0.982 108 V HN 0.995 nan 8.190 nan 0.000 0.452 109 H N 4.387 123.501 119.070 0.073 0.000 3.008 109 H HA 0.863 5.419 4.556 -0.000 0.000 0.354 109 H C -0.169 175.221 175.328 0.104 0.000 1.252 109 H CA -0.135 55.958 56.048 0.075 0.000 1.117 109 H CB 1.307 31.083 29.762 0.024 0.000 1.857 109 H HN 0.970 nan 8.280 nan 0.000 0.547 110 C N 0.118 119.575 119.300 0.261 0.000 4.197 110 C HA 0.956 5.416 4.460 -0.000 0.000 0.295 110 C C 1.917 177.145 174.990 0.396 0.000 4.338 110 C CA 0.248 59.405 59.018 0.232 0.000 1.690 110 C CB 0.849 28.672 27.740 0.138 0.000 5.072 110 C HN 1.050 nan 8.230 nan 0.000 0.532 111 A N 0.675 123.649 122.820 0.257 0.000 1.832 111 A HA 0.424 4.744 4.320 -0.000 0.000 0.214 111 A C 2.202 179.893 177.584 0.177 0.000 1.242 111 A CA 2.156 54.321 52.037 0.213 0.000 0.603 111 A CB -1.556 17.502 19.000 0.097 0.000 0.902 111 A HN 1.744 nan 8.150 nan 0.000 0.455 112 A N -1.986 120.913 122.820 0.130 0.000 2.208 112 A HA 0.418 4.738 4.320 -0.000 0.000 0.209 112 A C 1.691 179.351 177.584 0.126 0.000 1.161 112 A CA 1.234 53.336 52.037 0.109 0.000 0.782 112 A CB -0.885 18.164 19.000 0.083 0.000 0.816 112 A HN 2.090 nan 8.150 nan 0.000 0.477 113 G N -1.668 107.225 108.800 0.154 0.000 2.160 113 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 113 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 113 G C 0.599 175.595 174.900 0.159 0.000 1.022 113 G CA 0.497 45.695 45.100 0.164 0.000 0.741 113 G HN 0.712 nan 8.290 nan 0.000 0.508 114 V N -0.887 119.109 119.914 0.138 0.000 2.950 114 V HA 0.130 4.250 4.120 -0.000 0.000 0.231 114 V C 2.132 178.268 176.094 0.070 0.000 1.205 114 V CA 1.501 63.873 62.300 0.121 0.000 1.239 114 V CB -0.085 31.800 31.823 0.103 0.000 1.050 114 V HN 0.311 nan 8.190 nan 0.000 0.498 115 N N 0.591 119.360 118.700 0.115 0.000 2.418 115 N HA 0.045 4.785 4.740 -0.000 0.000 0.199 115 N C 1.911 177.588 175.510 0.278 0.000 1.044 115 N CA 0.865 54.034 53.050 0.200 0.000 0.943 115 N CB -0.213 38.398 38.487 0.207 0.000 1.154 115 N HN 0.196 nan 8.380 nan 0.000 0.467 116 R N 1.177 121.837 120.500 0.268 0.000 2.080 116 R HA -0.032 4.308 4.340 -0.000 0.000 0.236 116 R C 2.472 178.786 176.300 0.023 0.000 1.137 116 R CA 1.916 58.073 56.100 0.096 0.000 0.943 116 R CB -0.655 29.689 30.300 0.074 0.000 0.846 116 R HN 0.337 nan 8.270 nan 0.000 0.431 117 S N -0.333 115.407 115.700 0.067 0.000 2.368 117 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 117 S C 2.264 176.920 174.600 0.094 0.000 1.029 117 S CA 0.919 59.165 58.200 0.076 0.000 0.988 117 S CB -0.948 62.323 63.200 0.118 0.000 0.838 117 S HN 0.472 nan 8.310 nan 0.000 0.462 118 G N 2.446 111.287 108.800 0.068 0.000 2.446 118 G HA2 0.179 4.139 3.960 -0.000 0.000 0.217 118 G HA3 0.179 4.139 3.960 -0.000 0.000 0.217 118 G C 0.800 175.621 174.900 -0.133 0.000 1.168 118 G CA 0.679 45.753 45.100 -0.044 0.000 0.771 118 G HN 0.876 nan 8.290 nan 0.000 0.551 122 L N 2.644 123.996 121.223 0.216 0.000 2.042 122 L HA 0.028 4.368 4.340 -0.000 0.000 0.210 122 L C 2.532 179.386 176.870 -0.027 0.000 1.076 122 L CA 2.764 57.703 54.840 0.165 0.000 0.749 122 L CB -0.769 41.392 42.059 0.170 0.000 0.893 122 L HN 0.289 nan 8.230 nan 0.000 0.432 123 A N -1.485 121.271 122.820 -0.106 0.000 1.877 123 A HA -0.290 4.030 4.320 -0.000 0.000 0.216 123 A C 2.302 179.698 177.584 -0.314 0.000 1.186 123 A CA 1.784 53.592 52.037 -0.382 0.000 0.620 123 A CB -1.198 17.594 19.000 -0.346 0.000 0.822 123 A HN 0.584 nan 8.150 nan 0.000 0.443 124 Y N 0.483 120.692 120.300 -0.153 0.000 2.128 124 Y HA -0.057 4.493 4.550 -0.000 0.000 0.284 124 Y C 1.066 176.906 175.900 -0.100 0.000 1.154 124 Y CA 0.672 58.721 58.100 -0.085 0.000 1.149 124 Y CB -0.655 37.806 38.460 0.001 0.000 0.976 124 Y HN 0.225 nan 8.280 nan 0.000 0.505 128 K N 1.926 122.222 120.400 -0.174 0.000 2.504 128 K HA 0.155 4.475 4.320 -0.000 0.000 0.195 128 K C 0.394 176.915 176.600 -0.131 0.000 1.036 128 K CA 0.276 56.468 56.287 -0.157 0.000 0.984 128 K CB -0.146 32.206 32.500 -0.245 0.000 0.788 128 K HN 0.480 nan 8.250 nan 0.000 0.488 129 N N 1.541 120.167 118.700 -0.123 0.000 2.434 129 N HA 0.029 4.769 4.740 -0.000 0.000 0.272 129 N C 0.063 175.530 175.510 -0.071 0.000 1.040 129 N CA -0.007 52.943 53.050 -0.167 0.000 0.956 129 N CB 1.012 39.371 38.487 -0.214 0.000 1.108 129 N HN -0.179 nan 8.380 nan 0.000 0.481 130 K N 1.926 122.282 120.400 -0.074 0.000 2.353 130 K HA 0.177 4.497 4.320 -0.000 0.000 0.195 130 K C 0.023 176.616 176.600 -0.011 0.000 1.031 130 K CA 0.123 56.395 56.287 -0.026 0.000 1.079 130 K CB 0.166 32.652 32.500 -0.023 0.000 0.857 130 K HN 0.629 nan 8.250 nan 0.000 0.535 131 E N 0.910 121.097 120.200 -0.021 0.000 2.438 131 E HA -0.033 4.317 4.350 -0.000 0.000 0.261 131 E C 0.896 177.512 176.600 0.028 0.000 1.103 131 E CA 0.388 56.792 56.400 0.006 0.000 0.959 131 E CB 0.542 30.250 29.700 0.013 0.000 0.958 131 E HN 0.112 nan 8.360 nan 0.000 0.447 132 S N 1.449 117.167 115.700 0.030 0.000 2.425 132 S HA -0.037 4.433 4.470 -0.000 0.000 0.225 132 S C 0.627 175.252 174.600 0.041 0.000 1.024 132 S CA 0.207 58.427 58.200 0.032 0.000 0.951 132 S CB 0.273 63.487 63.200 0.023 0.000 0.796 132 S HN 0.304 nan 8.310 nan 0.000 0.498 133 L N 3.159 124.412 121.223 0.050 0.000 2.480 133 L HA 0.556 4.896 4.340 -0.000 0.000 0.253 133 L C -2.601 174.324 176.870 0.092 0.000 1.324 133 L CA -1.853 53.022 54.840 0.058 0.000 0.916 133 L CB 1.150 43.234 42.059 0.042 0.000 1.160 133 L HN 0.065 nan 8.230 nan 0.000 0.503 137 Y N 0.108 120.554 120.300 0.243 0.000 2.224 137 Y HA -0.244 4.306 4.550 -0.000 0.000 0.289 137 Y C 2.495 178.562 175.900 0.279 0.000 1.146 137 Y CA 2.236 60.480 58.100 0.240 0.000 1.182 137 Y CB -0.229 38.330 38.460 0.165 0.000 0.983 137 Y HN 0.217 nan 8.280 nan 0.000 0.524 138 F N 0.210 120.258 119.950 0.163 0.000 2.069 138 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 138 F C 1.911 177.757 175.800 0.076 0.000 1.113 138 F CA 2.002 60.046 58.000 0.073 0.000 1.214 138 F CB -0.669 38.398 39.000 0.113 0.000 0.978 138 F HN 0.014 nan 8.300 nan 0.000 0.474 139 L N -0.953 120.360 121.223 0.151 0.000 2.083 139 L HA -0.240 4.099 4.340 -0.000 0.000 0.209 139 L C 2.414 179.362 176.870 0.131 0.000 1.083 139 L CA 1.639 56.550 54.840 0.118 0.000 0.752 139 L CB -1.137 41.107 42.059 0.308 0.000 0.899 139 L HN 0.304 nan 8.230 nan 0.000 0.433 140 Y N 0.448 120.766 120.300 0.031 0.000 2.114 140 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 140 Y C 2.409 178.236 175.900 -0.121 0.000 1.143 140 Y CA 1.619 59.731 58.100 0.020 0.000 1.135 140 Y CB -0.455 37.999 38.460 -0.009 0.000 0.980 140 Y HN -0.182 nan 8.280 nan 0.000 0.499 141 V N -0.126 119.501 119.914 -0.478 0.000 2.295 141 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 141 V C 2.121 177.913 176.094 -0.504 0.000 1.049 141 V CA 2.221 64.155 62.300 -0.610 0.000 1.024 141 V CB -1.125 30.350 31.823 -0.581 0.000 0.648 141 V HN 0.606 nan 8.190 nan 0.000 0.447 142 Y N 0.568 120.551 120.300 -0.527 0.000 2.081 142 Y HA -0.298 4.252 4.550 -0.000 0.000 0.280 142 Y C 2.737 178.415 175.900 -0.371 0.000 1.163 142 Y CA 2.309 60.145 58.100 -0.441 0.000 1.135 142 Y CB -0.410 37.609 38.460 -0.735 0.000 0.970 142 Y HN 0.362 nan 8.280 nan 0.000 0.498 143 H N -0.254 118.671 119.070 -0.241 0.000 2.403 143 H HA 0.041 4.597 4.556 -0.000 0.000 0.298 143 H C 1.546 176.743 175.328 -0.218 0.000 1.059 143 H CA 0.934 56.855 56.048 -0.212 0.000 1.363 143 H CB -0.594 29.106 29.762 -0.102 0.000 1.410 143 H HN 0.336 nan 8.280 nan 0.000 0.528 147 D N 1.279 121.675 120.400 -0.007 0.000 2.149 147 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 147 D C 1.722 177.995 176.300 -0.046 0.000 0.972 147 D CA 1.081 55.117 54.000 0.060 0.000 0.835 147 D CB 0.161 41.017 40.800 0.093 0.000 0.966 147 D HN 0.153 nan 8.370 nan 0.000 0.476 148 L N 1.040 122.194 121.223 -0.115 0.000 2.027 148 L HA -0.066 4.274 4.340 -0.000 0.000 0.206 148 L C 2.072 178.891 176.870 -0.085 0.000 1.074 148 L CA 1.668 56.437 54.840 -0.119 0.000 0.745 148 L CB -0.124 41.834 42.059 -0.168 0.000 0.898 148 L HN -0.155 nan 8.230 nan 0.000 0.433 149 R N -1.249 119.200 120.500 -0.085 0.000 2.173 149 R HA 0.211 4.551 4.340 -0.000 0.000 0.208 149 R C 1.534 177.857 176.300 0.038 0.000 1.035 149 R CA 0.786 56.875 56.100 -0.018 0.000 1.004 149 R CB -0.047 30.254 30.300 0.001 0.000 0.917 149 R HN 0.601 nan 8.270 nan 0.000 0.462 150 G N 0.224 109.071 108.800 0.078 0.000 2.254 150 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.225 150 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.225 150 G C 0.012 175.078 174.900 0.276 0.000 1.003 150 G CA -0.097 45.111 45.100 0.181 0.000 0.622 150 G HN 0.669 nan 8.290 nan 0.000 0.507 151 A N -1.094 121.831 122.820 0.175 0.000 2.577 151 A HA 0.803 5.123 4.320 -0.000 0.000 0.297 151 A C -1.525 176.192 177.584 0.221 0.000 1.060 151 A CA 0.088 52.216 52.037 0.152 0.000 0.697 151 A CB 1.424 20.497 19.000 0.122 0.000 1.281 151 A HN 1.753 nan 8.150 nan 0.000 0.402 152 F N 1.851 121.781 119.950 -0.034 0.000 2.670 152 F HA 0.438 4.965 4.527 -0.000 0.000 0.332 152 F C 0.117 175.966 175.800 0.081 0.000 1.179 152 F CA -0.011 57.960 58.000 -0.048 0.000 1.076 152 F CB 1.569 40.430 39.000 -0.232 0.000 1.322 152 F HN 1.017 nan 8.300 nan 0.000 0.515 153 V N 6.183 125.874 119.914 -0.372 0.000 5.827 153 V HA -0.284 3.836 4.120 -0.000 0.000 0.194 153 V C 1.044 177.187 176.094 0.082 0.000 0.697 153 V CA 1.335 63.551 62.300 -0.140 0.000 0.531 153 V CB -1.200 30.488 31.823 -0.225 0.000 0.266 153 V HN 0.878 nan 8.190 nan 0.000 0.447 154 E N 0.311 120.547 120.200 0.059 0.000 2.347 154 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 154 E C 1.221 177.813 176.600 -0.015 0.000 1.008 154 E CA 0.288 56.719 56.400 0.052 0.000 0.852 154 E CB -0.104 29.616 29.700 0.033 0.000 0.783 154 E HN 0.876 nan 8.360 nan 0.000 0.505 155 N N 2.705 121.364 118.700 -0.068 0.000 2.399 155 N HA -0.007 4.733 4.740 -0.000 0.000 0.259 155 N C -1.636 173.800 175.510 -0.123 0.000 1.160 155 N CA -1.508 51.416 53.050 -0.211 0.000 0.946 155 N CB 1.223 39.369 38.487 -0.569 0.000 1.156 155 N HN -0.156 nan 8.380 nan 0.000 0.489 156 P HA -0.145 nan 4.420 nan 0.000 0.218 156 P C 1.310 178.611 177.300 0.002 0.000 1.148 156 P CA 0.893 63.971 63.100 -0.036 0.000 0.822 156 P CB 0.310 31.985 31.700 -0.041 0.000 0.784 157 S N -1.311 114.368 115.700 -0.036 0.000 2.382 157 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 157 S C 1.811 176.564 174.600 0.254 0.000 1.027 157 S CA 0.894 59.125 58.200 0.052 0.000 0.991 157 S CB -0.817 62.379 63.200 -0.006 0.000 0.823 157 S HN -0.133 nan 8.310 nan 0.000 0.469 158 F N 1.749 121.735 119.950 0.060 0.000 2.146 158 F HA 0.122 4.649 4.527 -0.000 0.000 0.298 158 F C 2.314 178.192 175.800 0.129 0.000 1.096 158 F CA 0.780 58.845 58.000 0.108 0.000 1.275 158 F CB -1.002 38.047 39.000 0.082 0.000 1.008 158 F HN 0.244 nan 8.300 nan 0.000 0.480 159 K N -0.152 120.411 120.400 0.272 0.000 2.057 159 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 159 K C 2.292 178.982 176.600 0.151 0.000 1.049 159 K CA 1.021 57.427 56.287 0.198 0.000 0.931 159 K CB -0.173 32.377 32.500 0.083 0.000 0.714 159 K HN 0.069 nan 8.250 nan 0.000 0.440 160 R N 1.341 121.913 120.500 0.119 0.000 2.091 160 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 160 R C 2.090 178.448 176.300 0.096 0.000 1.136 160 R CA 1.724 57.866 56.100 0.069 0.000 0.959 160 R CB -0.011 30.325 30.300 0.059 0.000 0.856 160 R HN 0.282 nan 8.270 nan 0.000 0.437 161 Q N -0.055 119.857 119.800 0.188 0.000 2.079 161 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 161 Q C 2.191 178.369 176.000 0.296 0.000 0.974 161 Q CA 1.601 57.553 55.803 0.247 0.000 0.840 161 Q CB -0.068 28.855 28.738 0.308 0.000 0.898 161 Q HN 0.371 nan 8.270 nan 0.000 0.430 162 I N 0.401 121.134 120.570 0.272 0.000 2.179 162 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 162 I C 2.083 178.246 176.117 0.077 0.000 1.088 162 I CA 1.187 62.596 61.300 0.181 0.000 1.357 162 I CB -0.168 37.973 38.000 0.235 0.000 1.051 162 I HN 0.184 nan 8.210 nan 0.000 0.409 163 I N 0.342 120.866 120.570 -0.078 0.000 2.163 163 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 163 I C 2.444 178.489 176.117 -0.120 0.000 1.085 163 I CA 1.645 62.786 61.300 -0.264 0.000 1.347 163 I CB -0.431 37.375 38.000 -0.325 0.000 1.044 163 I HN 0.249 nan 8.210 nan 0.000 0.408 164 E N 0.384 120.553 120.200 -0.051 0.000 2.077 164 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 164 E C 2.191 178.747 176.600 -0.073 0.000 0.989 164 E CA 0.936 57.311 56.400 -0.041 0.000 0.800 164 E CB -0.008 29.689 29.700 -0.005 0.000 0.746 164 E HN 0.225 nan 8.360 nan 0.000 0.452 165 K N -0.068 120.265 120.400 -0.112 0.000 2.062 165 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 165 K C 1.214 177.546 176.600 -0.446 0.000 1.051 165 K CA 1.278 57.362 56.287 -0.339 0.000 0.941 165 K CB 0.149 32.312 32.500 -0.561 0.000 0.719 165 K HN 0.216 nan 8.250 nan 0.000 0.440 166 Y N -1.202 119.080 120.300 -0.031 0.000 2.453 166 Y HA 0.095 4.645 4.550 -0.000 0.000 0.247 166 Y C 1.690 177.578 175.900 -0.020 0.000 1.124 166 Y CA -0.186 57.902 58.100 -0.020 0.000 1.243 166 Y CB 0.817 39.269 38.460 -0.012 0.000 1.213 166 Y HN -0.239 nan 8.280 nan 0.000 0.523 167 V N -0.287 119.654 119.914 0.045 0.000 2.948 167 V HA 0.006 4.126 4.120 -0.000 0.000 0.234 167 V C 1.361 177.447 176.094 -0.012 0.000 1.205 167 V CA 0.959 63.259 62.300 0.000 0.000 1.234 167 V CB 0.263 32.002 31.823 -0.141 0.000 1.020 167 V HN 0.272 nan 8.190 nan 0.000 0.491 168 I N -2.627 117.917 120.570 -0.042 0.000 3.914 168 I HA 0.459 4.629 4.170 -0.000 0.000 0.333 168 I C 0.690 176.791 176.117 -0.026 0.000 1.449 168 I CA 0.485 61.764 61.300 -0.035 0.000 1.135 168 I CB 0.149 38.119 38.000 -0.049 0.000 1.073 168 I HN 0.102 nan 8.210 nan 0.000 0.401 169 D N 0.700 121.086 120.400 -0.024 0.000 3.137 169 D HA 0.233 4.873 4.640 -0.000 0.000 0.236 169 D C 0.028 176.323 176.300 -0.008 0.000 1.557 169 D CA 0.127 54.113 54.000 -0.023 0.000 1.305 169 D CB 0.435 41.211 40.800 -0.040 0.000 1.065 169 D HN 0.052 nan 8.370 nan 0.000 0.290 170 K N 0.000 120.397 120.400 -0.005 0.000 2.780 170 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 170 K CA 0.000 56.298 56.287 0.019 0.000 0.838 170 K CB 0.000 32.523 32.500 0.039 0.000 1.064 170 K HN 0.000 nan 8.250 nan 0.000 0.543