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 2par_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQSHFFAHLS RLKLINRWPL MRNVRTENVS EHSLQVAMVA HALAAIKNRK DATA SEQUENCE FGGNVNAERI ALLAMYHDAS AVLTGDLPTP XXXXXXXXAQ EYKAIEKIAQ DATA SEQUENCE QKLVDMVPEE LRDIFAPLID EHAYSDEEKS LVKQADALCA YLKCLEELAA DATA SEQUENCE GNNEFLLAKT RLEATLEARR SQEMDYFMEI FVPSFH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.585 176.600 -0.025 0.000 0.988 2 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 2 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 3 Q N 0.429 120.209 119.800 -0.033 0.000 2.205 3 Q HA 0.726 5.072 4.340 0.010 0.000 0.249 3 Q C 0.147 176.093 176.000 -0.091 0.000 0.948 3 Q CA -0.938 54.852 55.803 -0.021 0.000 0.895 3 Q CB 2.028 30.781 28.738 0.024 0.000 1.249 3 Q HN 0.687 nan 8.270 nan 0.000 0.458 4 S N -0.271 115.414 115.700 -0.024 0.000 2.482 4 S HA 0.290 4.766 4.470 0.010 0.000 0.303 4 S C -0.411 174.261 174.600 0.120 0.000 1.091 4 S CA -0.551 57.633 58.200 -0.026 0.000 1.057 4 S CB 0.582 63.813 63.200 0.051 0.000 1.031 4 S HN 0.746 nan 8.310 nan 0.000 0.485 5 H N 3.223 122.401 119.070 0.181 0.000 2.539 5 H HA 0.157 4.720 4.556 0.011 0.000 0.269 5 H C 0.965 176.476 175.328 0.304 0.000 0.980 5 H CA 0.160 56.325 56.048 0.195 0.000 1.152 5 H CB 0.110 30.005 29.762 0.222 0.000 1.407 5 H HN 0.700 nan 8.280 nan 0.000 0.564 6 F N 0.679 120.755 119.950 0.210 0.000 2.069 6 F HA -0.238 4.297 4.527 0.013 0.000 0.298 6 F C 1.466 177.282 175.800 0.025 0.000 1.113 6 F CA 1.511 59.561 58.000 0.083 0.000 1.214 6 F CB -0.456 38.497 39.000 -0.079 0.000 0.978 6 F HN 0.037 nan 8.300 nan 0.000 0.474 7 F N 0.221 120.145 119.950 -0.044 0.000 2.259 7 F HA 0.003 4.536 4.527 0.009 0.000 0.298 7 F C 2.515 178.250 175.800 -0.109 0.000 1.088 7 F CA 1.033 58.933 58.000 -0.167 0.000 1.358 7 F CB -1.068 37.914 39.000 -0.031 0.000 1.040 7 F HN 0.083 nan 8.300 nan 0.000 0.505 8 A N -0.371 122.512 122.820 0.105 0.000 1.892 8 A HA -0.252 4.074 4.320 0.010 0.000 0.218 8 A C 2.095 179.598 177.584 -0.135 0.000 1.188 8 A CA 2.032 54.048 52.037 -0.034 0.000 0.631 8 A CB -1.036 17.911 19.000 -0.089 0.000 0.822 8 A HN 0.419 nan 8.150 nan 0.000 0.447 9 H N -1.384 117.646 119.070 -0.066 0.000 2.363 9 H HA -0.030 4.532 4.556 0.010 0.000 0.301 9 H C 1.987 177.212 175.328 -0.173 0.000 1.074 9 H CA 1.519 57.505 56.048 -0.103 0.000 1.354 9 H CB -0.204 29.506 29.762 -0.086 0.000 1.397 9 H HN 0.327 nan 8.280 nan 0.000 0.516 10 L N 1.149 122.255 121.223 -0.195 0.000 2.131 10 L HA -0.151 4.195 4.340 0.010 0.000 0.210 10 L C 2.720 179.513 176.870 -0.130 0.000 1.092 10 L CA 1.571 56.251 54.840 -0.267 0.000 0.759 10 L CB -1.106 40.620 42.059 -0.554 0.000 0.903 10 L HN 0.282 nan 8.230 nan 0.000 0.435 11 S N -0.521 115.140 115.700 -0.066 0.000 2.440 11 S HA -0.235 4.242 4.470 0.010 0.000 0.240 11 S C 1.978 176.562 174.600 -0.028 0.000 1.014 11 S CA 0.986 59.173 58.200 -0.021 0.000 0.980 11 S CB -0.457 62.744 63.200 0.000 0.000 0.775 11 S HN 0.495 nan 8.310 nan 0.000 0.499 12 R N 0.360 120.840 120.500 -0.033 0.000 2.313 12 R HA 0.353 4.699 4.340 0.010 0.000 0.199 12 R C 1.923 178.215 176.300 -0.013 0.000 0.958 12 R CA 0.250 56.339 56.100 -0.018 0.000 1.047 12 R CB -0.434 29.861 30.300 -0.007 0.000 0.955 12 R HN 0.391 nan 8.270 nan 0.000 0.481 13 L N 1.858 123.064 121.223 -0.028 0.000 2.051 13 L HA -0.295 4.051 4.340 0.010 0.000 0.214 13 L C 2.447 179.314 176.870 -0.004 0.000 1.076 13 L CA 1.789 56.614 54.840 -0.025 0.000 0.758 13 L CB -0.425 41.603 42.059 -0.052 0.000 0.890 13 L HN 0.293 nan 8.230 nan 0.000 0.433 14 K N 0.112 120.510 120.400 -0.002 0.000 2.288 14 K HA -0.129 4.198 4.320 0.010 0.000 0.201 14 K C 1.807 178.416 176.600 0.015 0.000 1.048 14 K CA 1.080 57.374 56.287 0.011 0.000 0.956 14 K CB -0.220 32.286 32.500 0.009 0.000 0.746 14 K HN 0.351 nan 8.250 nan 0.000 0.461 15 L N 1.249 122.477 121.223 0.009 0.000 2.376 15 L HA 0.074 4.420 4.340 0.010 0.000 0.219 15 L C 0.740 177.620 176.870 0.017 0.000 1.133 15 L CA 0.096 54.943 54.840 0.011 0.000 0.816 15 L CB -0.186 41.876 42.059 0.005 0.000 0.933 15 L HN 0.159 nan 8.230 nan 0.000 0.449 16 I N 1.085 121.665 120.570 0.016 0.000 2.312 16 I HA 0.148 4.324 4.170 0.010 0.000 0.291 16 I C -0.216 175.916 176.117 0.025 0.000 1.031 16 I CA -0.061 61.248 61.300 0.016 0.000 1.293 16 I CB 0.509 38.513 38.000 0.007 0.000 1.403 16 I HN 0.068 nan 8.210 nan 0.000 0.484 17 N N 6.733 125.450 118.700 0.029 0.000 2.509 17 N HA 0.461 5.207 4.740 0.010 0.000 0.287 17 N C 0.039 175.574 175.510 0.041 0.000 1.121 17 N CA -0.471 52.608 53.050 0.049 0.000 0.977 17 N CB 1.788 40.309 38.487 0.056 0.000 1.167 17 N HN 0.447 nan 8.380 nan 0.000 0.476 18 R N -0.171 120.378 120.500 0.082 0.000 2.797 18 R HA 0.306 4.652 4.340 0.010 0.000 0.251 18 R C -0.384 176.034 176.300 0.197 0.000 1.107 18 R CA -0.619 55.506 56.100 0.042 0.000 1.084 18 R CB 0.998 31.315 30.300 0.028 0.000 1.205 18 R HN 0.602 nan 8.270 nan 0.000 0.515 19 W N 0.475 121.786 121.300 0.018 0.000 6.486 19 W HA -0.125 4.538 4.660 0.005 0.000 0.411 19 W C -1.556 174.973 176.519 0.017 0.000 1.595 19 W CA -0.249 57.121 57.345 0.040 0.000 1.075 19 W CB -1.151 28.420 29.460 0.185 0.000 2.798 19 W HN 0.554 nan 8.180 nan 0.000 1.534 20 P HA -0.125 nan 4.420 nan 0.000 0.226 20 P C 1.152 178.486 177.300 0.056 0.000 1.153 20 P CA 1.281 64.426 63.100 0.075 0.000 0.777 20 P CB 0.162 31.872 31.700 0.017 0.000 0.794 21 L N -2.349 118.900 121.223 0.044 0.000 2.591 21 L HA 0.190 4.536 4.340 0.010 0.000 0.228 21 L C 1.055 177.919 176.870 -0.010 0.000 1.133 21 L CA 0.286 55.129 54.840 0.005 0.000 0.880 21 L CB -0.381 41.666 42.059 -0.019 0.000 1.033 21 L HN -0.010 nan 8.230 nan 0.000 0.450 22 M N -0.980 118.623 119.600 0.005 0.000 2.662 22 M HA 0.351 4.837 4.480 0.010 0.000 0.310 22 M C 0.050 176.382 176.300 0.054 0.000 1.204 22 M CA -0.406 54.866 55.300 -0.046 0.000 0.891 22 M CB 2.167 34.587 32.600 -0.300 0.000 1.732 22 M HN -0.120 nan 8.290 nan 0.000 0.467 23 R N 1.856 122.390 120.500 0.057 0.000 2.484 23 R HA 0.120 4.466 4.340 0.010 0.000 0.293 23 R C -1.040 175.384 176.300 0.206 0.000 1.023 23 R CA 0.418 56.579 56.100 0.101 0.000 1.037 23 R CB 0.138 30.482 30.300 0.074 0.000 0.951 23 R HN 0.673 nan 8.270 nan 0.000 0.418 24 N N 3.257 122.065 118.700 0.180 0.000 2.400 24 N HA 0.071 4.817 4.740 0.010 0.000 0.288 24 N C 0.779 176.323 175.510 0.057 0.000 1.024 24 N CA -0.496 52.653 53.050 0.166 0.000 0.894 24 N CB 2.121 40.695 38.487 0.145 0.000 1.173 24 N HN 0.359 nan 8.380 nan 0.000 0.487 25 V N 1.974 121.883 119.914 -0.008 0.000 2.407 25 V HA -0.112 4.014 4.120 0.010 0.000 0.248 25 V C 1.092 177.171 176.094 -0.026 0.000 1.055 25 V CA 1.544 63.828 62.300 -0.027 0.000 1.049 25 V CB -0.310 31.474 31.823 -0.064 0.000 0.662 25 V HN 0.614 nan 8.190 nan 0.000 0.455 26 R N -0.406 120.068 120.500 -0.043 0.000 2.538 26 R HA 0.328 4.674 4.340 0.010 0.000 0.292 26 R C -0.987 175.316 176.300 0.004 0.000 1.008 26 R CA -0.339 55.750 56.100 -0.019 0.000 0.896 26 R CB 1.818 32.100 30.300 -0.031 0.000 1.187 26 R HN 0.205 nan 8.270 nan 0.000 0.440 27 T N 3.272 117.849 114.554 0.038 0.000 2.779 27 T HA 0.063 4.419 4.350 0.010 0.000 0.296 27 T C -0.191 174.556 174.700 0.079 0.000 0.938 27 T CA 0.071 62.215 62.100 0.074 0.000 1.119 27 T CB 0.782 69.694 68.868 0.073 0.000 0.891 27 T HN 0.446 nan 8.240 nan 0.000 0.526 28 E N 2.987 123.259 120.200 0.121 0.000 2.249 28 E HA 0.247 4.604 4.350 0.010 0.000 0.280 28 E C -0.016 176.665 176.600 0.134 0.000 1.016 28 E CA -0.797 55.685 56.400 0.138 0.000 0.830 28 E CB 0.632 30.455 29.700 0.205 0.000 1.081 28 E HN 0.730 nan 8.360 nan 0.000 0.395 29 N N 1.242 120.007 118.700 0.109 0.000 2.502 29 N HA 0.107 4.853 4.740 0.010 0.000 0.280 29 N C 0.361 175.937 175.510 0.110 0.000 1.223 29 N CA -0.679 52.425 53.050 0.089 0.000 0.966 29 N CB 0.947 39.470 38.487 0.060 0.000 1.203 29 N HN 0.167 nan 8.380 nan 0.000 0.565 30 V N -0.436 119.526 119.914 0.079 0.000 2.626 30 V HA -0.173 3.953 4.120 0.010 0.000 0.252 30 V C 2.302 178.461 176.094 0.108 0.000 1.067 30 V CA 1.983 64.344 62.300 0.102 0.000 1.081 30 V CB -0.891 30.956 31.823 0.040 0.000 0.686 30 V HN 0.877 nan 8.190 nan 0.000 0.468 31 S N 0.223 115.960 115.700 0.062 0.000 2.357 31 S HA -0.214 4.263 4.470 0.010 0.000 0.221 31 S C 1.908 176.541 174.600 0.055 0.000 1.031 31 S CA 1.746 59.965 58.200 0.032 0.000 0.982 31 S CB -0.211 62.996 63.200 0.012 0.000 0.853 31 S HN 0.730 nan 8.310 nan 0.000 0.458 32 E N -0.205 120.044 120.200 0.082 0.000 2.085 32 E HA -0.241 4.115 4.350 0.010 0.000 0.194 32 E C 2.025 178.712 176.600 0.145 0.000 0.994 32 E CA 1.581 58.040 56.400 0.099 0.000 0.801 32 E CB -0.417 29.344 29.700 0.101 0.000 0.743 32 E HN 0.805 nan 8.360 nan 0.000 0.453 33 H N 0.686 119.811 119.070 0.091 0.000 2.321 33 H HA -0.037 4.525 4.556 0.010 0.000 0.300 33 H C 2.004 177.418 175.328 0.144 0.000 1.087 33 H CA 2.062 58.187 56.048 0.129 0.000 1.319 33 H CB -0.102 29.747 29.762 0.145 0.000 1.379 33 H HN -0.050 nan 8.280 nan 0.000 0.501 34 S N -0.076 115.624 115.700 0.001 0.000 2.383 34 S HA -0.088 4.388 4.470 0.010 0.000 0.227 34 S C 2.101 176.685 174.600 -0.028 0.000 1.026 34 S CA 0.971 59.152 58.200 -0.031 0.000 0.981 34 S CB -0.386 62.800 63.200 -0.024 0.000 0.818 34 S HN 0.388 nan 8.310 nan 0.000 0.472 35 L N 1.793 123.010 121.223 -0.011 0.000 2.083 35 L HA -0.068 4.278 4.340 0.010 0.000 0.209 35 L C 2.371 179.238 176.870 -0.006 0.000 1.083 35 L CA 1.769 56.605 54.840 -0.006 0.000 0.752 35 L CB -0.536 41.528 42.059 0.008 0.000 0.899 35 L HN 0.288 nan 8.230 nan 0.000 0.433 36 Q N -1.298 118.501 119.800 -0.001 0.000 2.123 36 Q HA -0.131 4.215 4.340 0.010 0.000 0.199 36 Q C 2.077 178.049 176.000 -0.046 0.000 0.966 36 Q CA 1.624 57.431 55.803 0.008 0.000 0.845 36 Q CB 0.085 28.859 28.738 0.059 0.000 0.907 36 Q HN 0.468 nan 8.270 nan 0.000 0.439 37 V N 0.908 120.744 119.914 -0.130 0.000 2.427 37 V HA -0.245 3.881 4.120 0.010 0.000 0.248 37 V C 2.330 178.353 176.094 -0.118 0.000 1.051 37 V CA 1.700 63.883 62.300 -0.194 0.000 1.048 37 V CB -0.921 30.667 31.823 -0.392 0.000 0.666 37 V HN 0.475 nan 8.190 nan 0.000 0.456 38 A N -0.636 122.149 122.820 -0.059 0.000 1.902 38 A HA -0.223 4.103 4.320 0.010 0.000 0.217 38 A C 2.248 179.841 177.584 0.014 0.000 1.181 38 A CA 2.161 54.190 52.037 -0.013 0.000 0.623 38 A CB -0.440 18.558 19.000 -0.002 0.000 0.818 38 A HN 0.483 nan 8.150 nan 0.000 0.443 39 M N -0.838 118.767 119.600 0.009 0.000 2.132 39 M HA -0.114 4.372 4.480 0.010 0.000 0.263 39 M C 2.124 178.460 176.300 0.060 0.000 1.065 39 M CA 1.321 56.648 55.300 0.045 0.000 1.122 39 M CB -0.343 32.278 32.600 0.035 0.000 1.365 39 M HN 0.270 nan 8.290 nan 0.000 0.411 40 V N 0.308 120.213 119.914 -0.015 0.000 2.261 40 V HA -0.245 3.881 4.120 0.010 0.000 0.246 40 V C 2.604 178.618 176.094 -0.133 0.000 1.047 40 V CA 2.055 64.282 62.300 -0.121 0.000 1.015 40 V CB -1.315 30.361 31.823 -0.244 0.000 0.642 40 V HN 0.517 nan 8.190 nan 0.000 0.446 41 A N -0.689 122.070 122.820 -0.101 0.000 1.940 41 A HA -0.304 4.022 4.320 0.010 0.000 0.219 41 A C 2.258 179.833 177.584 -0.016 0.000 1.176 41 A CA 2.073 54.063 52.037 -0.078 0.000 0.631 41 A CB -0.951 18.003 19.000 -0.075 0.000 0.814 41 A HN 0.749 nan 8.150 nan 0.000 0.446 42 H N 0.049 119.093 119.070 -0.044 0.000 2.319 42 H HA -0.109 4.453 4.556 0.010 0.000 0.299 42 H C 2.260 177.596 175.328 0.013 0.000 1.092 42 H CA 1.842 57.881 56.048 -0.015 0.000 1.302 42 H CB -0.218 29.540 29.762 -0.006 0.000 1.373 42 H HN 0.402 nan 8.280 nan 0.000 0.497 43 A N 1.613 124.404 122.820 -0.047 0.000 1.902 43 A HA -0.107 4.220 4.320 0.010 0.000 0.217 43 A C 2.901 180.488 177.584 0.005 0.000 1.181 43 A CA 1.303 53.332 52.037 -0.013 0.000 0.623 43 A CB -0.915 18.214 19.000 0.215 0.000 0.818 43 A HN 0.450 nan 8.150 nan 0.000 0.443 44 L N -0.877 120.344 121.223 -0.004 0.000 2.042 44 L HA -0.243 4.103 4.340 0.010 0.000 0.210 44 L C 3.113 179.974 176.870 -0.015 0.000 1.076 44 L CA 1.185 56.033 54.840 0.014 0.000 0.749 44 L CB -0.599 41.421 42.059 -0.066 0.000 0.893 44 L HN 0.476 nan 8.230 nan 0.000 0.432 45 A N -0.114 122.659 122.820 -0.079 0.000 1.898 45 A HA -0.129 4.197 4.320 0.010 0.000 0.216 45 A C 2.510 180.025 177.584 -0.116 0.000 1.181 45 A CA 1.639 53.625 52.037 -0.086 0.000 0.620 45 A CB -0.627 18.314 19.000 -0.098 0.000 0.819 45 A HN 0.403 nan 8.150 nan 0.000 0.442 46 A N -0.196 122.496 122.820 -0.213 0.000 1.930 46 A HA -0.016 4.310 4.320 0.010 0.000 0.217 46 A C 2.091 179.595 177.584 -0.133 0.000 1.175 46 A CA 1.394 53.314 52.037 -0.195 0.000 0.627 46 A CB -0.564 18.261 19.000 -0.292 0.000 0.815 46 A HN 0.491 nan 8.150 nan 0.000 0.443 47 I N -0.580 119.926 120.570 -0.106 0.000 2.252 47 I HA -0.257 3.919 4.170 0.010 0.000 0.245 47 I C 2.498 178.555 176.117 -0.100 0.000 1.102 47 I CA 1.798 63.000 61.300 -0.163 0.000 1.385 47 I CB -0.238 37.691 38.000 -0.119 0.000 1.064 47 I HN 0.361 nan 8.210 nan 0.000 0.414 48 K N 1.121 121.546 120.400 0.041 0.000 2.009 48 K HA -0.239 4.087 4.320 0.010 0.000 0.210 48 K C 2.020 178.630 176.600 0.016 0.000 1.049 48 K CA 2.000 58.363 56.287 0.127 0.000 0.929 48 K CB -0.058 32.495 32.500 0.088 0.000 0.714 48 K HN 0.195 nan 8.250 nan 0.000 0.440 49 N N 0.623 119.302 118.700 -0.035 0.000 2.043 49 N HA -0.202 4.544 4.740 0.010 0.000 0.193 49 N C 1.844 177.295 175.510 -0.098 0.000 1.037 49 N CA 1.419 54.437 53.050 -0.054 0.000 0.851 49 N CB -0.419 38.035 38.487 -0.054 0.000 1.027 49 N HN 0.159 nan 8.380 nan 0.000 0.422 50 R N 1.181 121.594 120.500 -0.145 0.000 2.073 50 R HA 0.053 4.399 4.340 0.010 0.000 0.234 50 R C 1.428 177.563 176.300 -0.275 0.000 1.134 50 R CA 1.700 57.690 56.100 -0.183 0.000 0.952 50 R CB -0.025 30.158 30.300 -0.194 0.000 0.850 50 R HN 0.193 nan 8.270 nan 0.000 0.433 51 K N -2.074 118.044 120.400 -0.471 0.000 2.391 51 K HA 0.160 4.486 4.320 0.010 0.000 0.197 51 K C -0.095 175.964 176.600 -0.902 0.000 1.087 51 K CA 0.117 55.919 56.287 -0.809 0.000 1.012 51 K CB 0.727 32.455 32.500 -1.287 0.000 0.925 51 K HN 0.088 nan 8.250 nan 0.000 0.547 52 F N -0.010 119.912 119.950 -0.047 0.000 2.814 52 F HA 0.306 4.839 4.527 0.010 0.000 0.326 52 F C 0.917 176.705 175.800 -0.021 0.000 1.159 52 F CA -0.452 57.533 58.000 -0.026 0.000 1.234 52 F CB 1.189 40.177 39.000 -0.020 0.000 1.016 52 F HN 0.088 nan 8.300 nan 0.000 0.510 53 G N 0.154 108.990 108.800 0.060 0.000 2.157 53 G HA2 -0.189 3.778 3.960 0.010 0.000 0.248 53 G HA3 -0.189 3.778 3.960 0.010 0.000 0.248 53 G C 0.760 175.680 174.900 0.034 0.000 0.979 53 G CA -0.214 44.911 45.100 0.043 0.000 0.650 53 G HN 0.793 nan 8.290 nan 0.000 0.529 54 G N -0.638 108.183 108.800 0.036 0.000 2.594 54 G HA2 0.430 4.397 3.960 0.010 0.000 0.243 54 G HA3 0.430 4.397 3.960 0.010 0.000 0.243 54 G C 0.370 175.272 174.900 0.004 0.000 1.229 54 G CA 0.332 45.446 45.100 0.024 0.000 0.843 54 G HN 0.604 nan 8.290 nan 0.000 0.578 55 N N -0.194 118.508 118.700 0.003 0.000 2.598 55 N HA 0.145 4.891 4.740 0.010 0.000 0.295 55 N C -0.167 175.339 175.510 -0.005 0.000 1.729 55 N CA -0.419 52.629 53.050 -0.003 0.000 0.877 55 N CB 0.865 39.352 38.487 -0.000 0.000 1.405 55 N HN 0.428 nan 8.380 nan 0.000 0.491 56 V N -0.441 119.468 119.914 -0.008 0.000 2.617 56 V HA 0.459 4.585 4.120 0.010 0.000 0.298 56 V C 0.342 176.427 176.094 -0.014 0.000 1.048 56 V CA -0.899 61.393 62.300 -0.012 0.000 0.964 56 V CB 1.523 33.338 31.823 -0.014 0.000 1.004 56 V HN 0.183 nan 8.190 nan 0.000 0.466 57 N N 2.990 121.681 118.700 -0.014 0.000 2.421 57 N HA 0.311 5.058 4.740 0.010 0.000 0.260 57 N C 0.932 176.442 175.510 -0.000 0.000 1.173 57 N CA 0.485 53.531 53.050 -0.007 0.000 0.960 57 N CB 1.090 39.570 38.487 -0.012 0.000 1.273 57 N HN 0.960 nan 8.380 nan 0.000 0.497 58 A N 3.846 126.675 122.820 0.014 0.000 1.933 58 A HA -0.127 4.200 4.320 0.010 0.000 0.218 58 A C 1.908 179.587 177.584 0.157 0.000 1.175 58 A CA 1.290 53.351 52.037 0.040 0.000 0.628 58 A CB -0.328 18.656 19.000 -0.027 0.000 0.814 58 A HN 0.760 nan 8.150 nan 0.000 0.444 59 E N -0.916 119.363 120.200 0.133 0.000 2.077 59 E HA -0.211 4.145 4.350 0.010 0.000 0.193 59 E C 2.261 178.884 176.600 0.039 0.000 0.989 59 E CA 1.247 57.702 56.400 0.093 0.000 0.800 59 E CB -0.103 29.626 29.700 0.049 0.000 0.746 59 E HN 0.480 nan 8.360 nan 0.000 0.452 60 R N 1.207 121.713 120.500 0.011 0.000 2.091 60 R HA -0.131 4.215 4.340 0.010 0.000 0.238 60 R C 1.890 178.162 176.300 -0.047 0.000 1.136 60 R CA 1.424 57.508 56.100 -0.027 0.000 0.959 60 R CB -0.586 29.688 30.300 -0.045 0.000 0.856 60 R HN 0.197 nan 8.270 nan 0.000 0.437 61 I N 0.298 120.848 120.570 -0.032 0.000 2.315 61 I HA -0.203 3.973 4.170 0.010 0.000 0.248 61 I C 2.289 178.399 176.117 -0.013 0.000 1.117 61 I CA 1.173 62.441 61.300 -0.054 0.000 1.404 61 I CB -0.383 37.591 38.000 -0.042 0.000 1.071 61 I HN 0.332 nan 8.210 nan 0.000 0.419 62 A N 0.711 123.558 122.820 0.046 0.000 1.865 62 A HA -0.241 4.085 4.320 0.010 0.000 0.217 62 A C 2.242 179.850 177.584 0.040 0.000 1.191 62 A CA 1.649 53.712 52.037 0.044 0.000 0.623 62 A CB -0.911 18.100 19.000 0.019 0.000 0.826 62 A HN 0.358 nan 8.150 nan 0.000 0.444 63 L N -0.031 121.221 121.223 0.048 0.000 2.042 63 L HA -0.142 4.205 4.340 0.010 0.000 0.210 63 L C 2.353 179.322 176.870 0.166 0.000 1.076 63 L CA 1.717 56.627 54.840 0.117 0.000 0.749 63 L CB -0.589 41.522 42.059 0.086 0.000 0.893 63 L HN 0.441 nan 8.230 nan 0.000 0.432 64 L N -0.862 120.372 121.223 0.018 0.000 2.046 64 L HA -0.201 4.145 4.340 0.010 0.000 0.208 64 L C 2.661 179.613 176.870 0.137 0.000 1.077 64 L CA 1.234 56.044 54.840 -0.049 0.000 0.747 64 L CB -1.111 40.625 42.059 -0.538 0.000 0.896 64 L HN 0.351 nan 8.230 nan 0.000 0.432 65 A N -0.209 122.656 122.820 0.075 0.000 1.978 65 A HA -0.229 4.097 4.320 0.010 0.000 0.220 65 A C 2.313 180.032 177.584 0.226 0.000 1.170 65 A CA 1.783 53.890 52.037 0.118 0.000 0.636 65 A CB -0.508 18.481 19.000 -0.019 0.000 0.810 65 A HN 0.362 nan 8.150 nan 0.000 0.448 66 M N -2.473 117.204 119.600 0.129 0.000 2.159 66 M HA -0.135 4.351 4.480 0.010 0.000 0.263 66 M C 1.331 177.568 176.300 -0.104 0.000 1.063 66 M CA 1.457 56.751 55.300 -0.010 0.000 1.110 66 M CB -0.178 32.367 32.600 -0.092 0.000 1.374 66 M HN 0.538 nan 8.290 nan 0.000 0.411 67 Y N -1.332 119.058 120.300 0.149 0.000 2.458 67 Y HA 0.015 4.572 4.550 0.012 0.000 0.256 67 Y C 2.363 178.342 175.900 0.132 0.000 1.159 67 Y CA 0.026 58.206 58.100 0.133 0.000 1.261 67 Y CB -0.451 38.121 38.460 0.187 0.000 1.119 67 Y HN 0.353 nan 8.280 nan 0.000 0.524 68 H N -1.683 117.544 119.070 0.262 0.000 2.489 68 H HA -0.065 4.497 4.556 0.010 0.000 0.293 68 H C -0.122 175.298 175.328 0.154 0.000 1.066 68 H CA 1.627 57.826 56.048 0.251 0.000 1.305 68 H CB 0.131 30.035 29.762 0.237 0.000 1.386 68 H HN 0.207 nan 8.280 nan 0.000 0.551 69 D N 0.270 120.368 120.400 -0.503 0.000 2.538 69 D HA 0.324 4.970 4.640 0.010 0.000 0.231 69 D C 1.641 177.868 176.300 -0.122 0.000 1.229 69 D CA 0.444 54.260 54.000 -0.307 0.000 0.828 69 D CB 0.641 41.235 40.800 -0.344 0.000 1.035 69 D HN 0.461 nan 8.370 nan 0.000 0.495 70 A N 0.521 123.319 122.820 -0.036 0.000 2.019 70 A HA -0.162 4.164 4.320 0.010 0.000 0.219 70 A C 2.197 179.779 177.584 -0.003 0.000 1.164 70 A CA 1.756 53.801 52.037 0.012 0.000 0.644 70 A CB -0.325 18.780 19.000 0.175 0.000 0.805 70 A HN 0.276 nan 8.150 nan 0.000 0.449 71 S N -0.119 115.578 115.700 -0.006 0.000 2.507 71 S HA 0.156 4.632 4.470 0.010 0.000 0.235 71 S C 1.872 176.454 174.600 -0.030 0.000 0.988 71 S CA 0.967 59.151 58.200 -0.027 0.000 0.944 71 S CB -0.508 62.664 63.200 -0.047 0.000 0.762 71 S HN 0.859 nan 8.310 nan 0.000 0.526 72 A N 2.103 124.909 122.820 -0.023 0.000 2.032 72 A HA -0.034 4.292 4.320 0.010 0.000 0.221 72 A C 2.415 179.996 177.584 -0.005 0.000 1.165 72 A CA 1.721 53.753 52.037 -0.008 0.000 0.645 72 A CB -1.262 17.729 19.000 -0.015 0.000 0.807 72 A HN 1.176 nan 8.150 nan 0.000 0.453 73 V N -2.824 117.084 119.914 -0.011 0.000 2.913 73 V HA -0.074 4.052 4.120 0.010 0.000 0.260 73 V C 1.871 177.974 176.094 0.015 0.000 1.098 73 V CA 1.822 64.126 62.300 0.008 0.000 1.121 73 V CB -0.680 31.152 31.823 0.015 0.000 0.714 73 V HN 0.477 nan 8.190 nan 0.000 0.487 74 L N 0.770 121.983 121.223 -0.017 0.000 2.425 74 L HA 0.096 4.442 4.340 0.010 0.000 0.215 74 L C 2.642 179.504 176.870 -0.013 0.000 1.065 74 L CA 1.302 56.125 54.840 -0.030 0.000 0.842 74 L CB -0.377 41.638 42.059 -0.072 0.000 1.033 74 L HN 0.548 nan 8.230 nan 0.000 0.474 75 T N -3.372 111.178 114.554 -0.007 0.000 3.023 75 T HA 0.400 4.756 4.350 0.010 0.000 0.249 75 T C 1.040 175.772 174.700 0.053 0.000 1.050 75 T CA 0.403 62.513 62.100 0.016 0.000 1.088 75 T CB 0.616 69.490 68.868 0.010 0.000 0.946 75 T HN 0.370 nan 8.240 nan 0.000 0.480 76 G N 1.273 110.096 108.800 0.038 0.000 2.746 76 G HA2 -0.057 3.909 3.960 0.010 0.000 0.685 76 G HA3 -0.057 3.909 3.960 0.010 0.000 0.685 76 G C -0.987 173.935 174.900 0.037 0.000 1.350 76 G CA -0.390 44.729 45.100 0.032 0.000 0.837 76 G HN 0.678 nan 8.290 nan 0.000 0.564 77 D N -0.879 119.522 120.400 0.001 0.000 2.345 77 D HA 0.542 5.188 4.640 0.010 0.000 0.247 77 D C 0.273 176.536 176.300 -0.061 0.000 1.108 77 D CA -0.216 53.763 54.000 -0.034 0.000 0.894 77 D CB 1.011 41.772 40.800 -0.065 0.000 1.203 77 D HN 0.711 nan 8.370 nan 0.000 0.430 78 L N 4.879 126.030 121.223 -0.119 0.000 2.372 78 L HA 0.504 4.850 4.340 0.010 0.000 0.274 78 L C -2.317 174.386 176.870 -0.277 0.000 0.988 78 L CA -1.931 52.758 54.840 -0.252 0.000 0.833 78 L CB 1.837 43.559 42.059 -0.561 0.000 1.236 78 L HN 0.409 nan 8.230 nan 0.000 0.410 79 P HA 0.080 nan 4.420 nan 0.000 0.267 79 P C 0.772 177.919 177.300 -0.255 0.000 1.205 79 P CA -0.219 62.722 63.100 -0.265 0.000 0.765 79 P CB 0.951 32.528 31.700 -0.205 0.000 0.828 80 T N 1.046 115.443 114.554 -0.261 0.000 2.803 80 T HA -0.034 4.322 4.350 0.010 0.000 0.269 80 T C -0.813 173.799 174.700 -0.147 0.000 1.052 80 T CA 0.354 62.337 62.100 -0.195 0.000 1.136 80 T CB -2.153 66.617 68.868 -0.163 0.000 0.864 80 T HN 0.362 nan 8.240 nan 0.000 0.467 91 Q N -0.249 119.573 119.800 0.038 0.000 2.170 91 Q HA -0.124 4.222 4.340 0.010 0.000 0.203 91 Q C 1.644 177.660 176.000 0.026 0.000 0.976 91 Q CA 2.567 58.386 55.803 0.026 0.000 0.858 91 Q CB -0.657 28.090 28.738 0.015 0.000 0.907 91 Q HN 0.706 nan 8.270 nan 0.000 0.433 92 E N -1.051 119.173 120.200 0.040 0.000 2.047 92 E HA -0.087 4.269 4.350 0.010 0.000 0.191 92 E C 1.681 178.299 176.600 0.029 0.000 0.987 92 E CA 1.248 57.667 56.400 0.032 0.000 0.799 92 E CB -0.476 29.249 29.700 0.042 0.000 0.752 92 E HN 0.768 nan 8.360 nan 0.000 0.449 93 Y N 1.028 121.311 120.300 -0.029 0.000 2.089 93 Y HA -0.278 4.278 4.550 0.010 0.000 0.282 93 Y C 2.606 178.481 175.900 -0.042 0.000 1.139 93 Y CA 2.530 60.609 58.100 -0.035 0.000 1.123 93 Y CB -0.755 37.682 38.460 -0.039 0.000 0.980 93 Y HN -0.017 nan 8.280 nan 0.000 0.493 94 K N 0.472 120.899 120.400 0.046 0.000 2.163 94 K HA -0.300 4.027 4.320 0.010 0.000 0.210 94 K C 2.109 178.633 176.600 -0.125 0.000 1.048 94 K CA 1.465 57.727 56.287 -0.042 0.000 0.928 94 K CB -1.322 31.176 32.500 -0.003 0.000 0.716 94 K HN 0.579 nan 8.250 nan 0.000 0.459 95 A N 0.341 123.099 122.820 -0.104 0.000 1.898 95 A HA 0.053 4.379 4.320 0.010 0.000 0.216 95 A C 2.316 179.806 177.584 -0.156 0.000 1.181 95 A CA 1.606 53.581 52.037 -0.102 0.000 0.620 95 A CB -0.549 18.418 19.000 -0.056 0.000 0.819 95 A HN 0.651 nan 8.150 nan 0.000 0.442 96 I N -0.466 119.959 120.570 -0.241 0.000 2.226 96 I HA -0.248 3.928 4.170 0.010 0.000 0.245 96 I C 2.239 178.160 176.117 -0.325 0.000 1.100 96 I CA 1.911 63.032 61.300 -0.298 0.000 1.374 96 I CB -0.263 37.475 38.000 -0.436 0.000 1.057 96 I HN 0.451 nan 8.210 nan 0.000 0.413 97 E N 0.255 120.205 120.200 -0.417 0.000 2.085 97 E HA -0.236 4.120 4.350 0.010 0.000 0.194 97 E C 2.259 178.741 176.600 -0.196 0.000 0.994 97 E CA 1.679 57.899 56.400 -0.299 0.000 0.801 97 E CB 0.051 29.606 29.700 -0.242 0.000 0.743 97 E HN 0.289 nan 8.360 nan 0.000 0.453 98 K N 0.002 120.290 120.400 -0.187 0.000 2.148 98 K HA -0.066 4.260 4.320 0.010 0.000 0.204 98 K C 2.021 178.560 176.600 -0.101 0.000 1.050 98 K CA 0.768 56.962 56.287 -0.155 0.000 0.942 98 K CB -0.274 32.125 32.500 -0.168 0.000 0.724 98 K HN 0.205 nan 8.250 nan 0.000 0.446 99 I N 0.832 121.341 120.570 -0.102 0.000 2.286 99 I HA -0.049 4.127 4.170 0.010 0.000 0.245 99 I C 2.591 178.663 176.117 -0.074 0.000 1.104 99 I CA 1.450 62.705 61.300 -0.074 0.000 1.397 99 I CB -1.764 36.189 38.000 -0.077 0.000 1.072 99 I HN 0.198 nan 8.210 nan 0.000 0.417 100 A N 0.490 123.251 122.820 -0.099 0.000 1.877 100 A HA -0.243 4.083 4.320 0.010 0.000 0.216 100 A C 2.286 179.834 177.584 -0.060 0.000 1.186 100 A CA 1.531 53.516 52.037 -0.087 0.000 0.620 100 A CB -0.722 18.215 19.000 -0.104 0.000 0.822 100 A HN 0.489 nan 8.150 nan 0.000 0.443 101 Q N -1.333 118.431 119.800 -0.061 0.000 2.096 101 Q HA -0.287 4.060 4.340 0.010 0.000 0.204 101 Q C 2.338 178.331 176.000 -0.013 0.000 0.982 101 Q CA 1.890 57.676 55.803 -0.029 0.000 0.850 101 Q CB -0.188 28.518 28.738 -0.053 0.000 0.901 101 Q HN 0.749 nan 8.270 nan 0.000 0.422 102 Q N 1.126 120.911 119.800 -0.025 0.000 2.119 102 Q HA -0.126 4.220 4.340 0.010 0.000 0.201 102 Q C 1.517 177.506 176.000 -0.019 0.000 0.972 102 Q CA 1.604 57.399 55.803 -0.013 0.000 0.847 102 Q CB 0.106 28.838 28.738 -0.010 0.000 0.903 102 Q HN 0.178 nan 8.270 nan 0.000 0.433 103 K N -0.573 119.809 120.400 -0.030 0.000 2.097 103 K HA -0.133 4.193 4.320 0.010 0.000 0.206 103 K C 1.836 178.420 176.600 -0.027 0.000 1.049 103 K CA 1.064 57.330 56.287 -0.035 0.000 0.933 103 K CB -0.152 32.315 32.500 -0.054 0.000 0.717 103 K HN 0.160 nan 8.250 nan 0.000 0.442 104 L N 0.709 121.927 121.223 -0.008 0.000 2.017 104 L HA -0.156 4.191 4.340 0.010 0.000 0.208 104 L C 2.148 179.052 176.870 0.056 0.000 1.073 104 L CA 1.400 56.281 54.840 0.068 0.000 0.745 104 L CB -0.630 41.503 42.059 0.124 0.000 0.894 104 L HN -0.065 nan 8.230 nan 0.000 0.432 105 V N -0.136 119.776 119.914 -0.003 0.000 2.324 105 V HA -0.320 3.806 4.120 0.010 0.000 0.250 105 V C 2.014 178.042 176.094 -0.111 0.000 1.060 105 V CA 1.946 64.199 62.300 -0.079 0.000 1.042 105 V CB -0.652 31.153 31.823 -0.031 0.000 0.650 105 V HN 0.428 nan 8.190 nan 0.000 0.450 106 D N -0.948 119.415 120.400 -0.062 0.000 2.312 106 D HA -0.061 4.585 4.640 0.010 0.000 0.211 106 D C 2.027 178.288 176.300 -0.064 0.000 0.964 106 D CA 0.872 54.839 54.000 -0.056 0.000 0.877 106 D CB -0.099 40.681 40.800 -0.033 0.000 0.924 106 D HN 0.405 nan 8.370 nan 0.000 0.515 107 M N 0.011 119.575 119.600 -0.060 0.000 2.349 107 M HA -0.023 4.463 4.480 0.010 0.000 0.266 107 M C 0.509 176.734 176.300 -0.125 0.000 1.076 107 M CA 0.310 55.595 55.300 -0.026 0.000 1.126 107 M CB 0.486 33.164 32.600 0.129 0.000 1.392 107 M HN -0.269 nan 8.290 nan 0.000 0.440 108 V N 2.314 122.022 119.914 -0.344 0.000 2.673 108 V HA 0.029 4.155 4.120 0.010 0.000 0.303 108 V C -2.019 173.947 176.094 -0.213 0.000 1.046 108 V CA -1.142 60.858 62.300 -0.499 0.000 1.126 108 V CB -0.247 31.156 31.823 -0.700 0.000 0.934 108 V HN 0.104 nan 8.190 nan 0.000 0.487 109 P HA 0.017 nan 4.420 nan 0.000 0.267 109 P C 0.901 178.171 177.300 -0.050 0.000 1.200 109 P CA 0.072 63.134 63.100 -0.064 0.000 0.772 109 P CB 0.587 32.272 31.700 -0.024 0.000 0.855 110 E N 2.436 122.615 120.200 -0.035 0.000 2.058 110 E HA -0.270 4.086 4.350 0.010 0.000 0.194 110 E C 1.440 178.033 176.600 -0.011 0.000 0.997 110 E CA 1.392 57.776 56.400 -0.026 0.000 0.801 110 E CB 0.014 29.702 29.700 -0.020 0.000 0.746 110 E HN 0.603 nan 8.360 nan 0.000 0.450 111 E N 0.165 120.365 120.200 -0.001 0.000 2.401 111 E HA -0.174 4.182 4.350 0.010 0.000 0.199 111 E C 1.788 178.403 176.600 0.026 0.000 1.023 111 E CA 0.732 57.138 56.400 0.010 0.000 0.859 111 E CB -0.087 29.620 29.700 0.012 0.000 0.780 111 E HN 0.381 nan 8.360 nan 0.000 0.523 112 L N -0.203 121.043 121.223 0.039 0.000 2.664 112 L HA 0.258 4.604 4.340 0.010 0.000 0.233 112 L C 2.515 179.450 176.870 0.109 0.000 1.113 112 L CA -0.250 54.649 54.840 0.098 0.000 0.896 112 L CB 0.028 42.181 42.059 0.156 0.000 1.163 112 L HN -0.001 nan 8.230 nan 0.000 0.497 113 R N 1.455 121.975 120.500 0.034 0.000 2.120 113 R HA -0.193 4.153 4.340 0.010 0.000 0.234 113 R C 1.626 177.939 176.300 0.021 0.000 1.123 113 R CA 2.101 58.208 56.100 0.012 0.000 0.975 113 R CB -0.010 30.273 30.300 -0.028 0.000 0.866 113 R HN 0.566 nan 8.270 nan 0.000 0.446 114 D N -0.719 119.682 120.400 0.002 0.000 2.347 114 D HA -0.107 4.539 4.640 0.010 0.000 0.215 114 D C 1.397 177.659 176.300 -0.063 0.000 0.976 114 D CA 0.451 54.438 54.000 -0.022 0.000 0.884 114 D CB 0.120 40.907 40.800 -0.020 0.000 0.915 114 D HN 0.160 nan 8.370 nan 0.000 0.526 115 I N -0.184 120.332 120.570 -0.091 0.000 2.286 115 I HA -0.096 4.080 4.170 0.010 0.000 0.245 115 I C 1.536 177.371 176.117 -0.471 0.000 1.104 115 I CA 0.919 62.051 61.300 -0.279 0.000 1.397 115 I CB -0.981 36.788 38.000 -0.385 0.000 1.072 115 I HN 0.051 nan 8.210 nan 0.000 0.417 116 F N 1.121 120.987 119.950 -0.139 0.000 2.374 116 F HA 0.204 4.738 4.527 0.010 0.000 0.291 116 F C 2.616 178.312 175.800 -0.174 0.000 1.084 116 F CA 0.794 58.664 58.000 -0.216 0.000 1.413 116 F CB -0.891 37.900 39.000 -0.349 0.000 1.099 116 F HN -0.061 nan 8.300 nan 0.000 0.534 117 A N 1.424 124.259 122.820 0.026 0.000 1.884 117 A HA -0.202 4.124 4.320 0.010 0.000 0.219 117 A C -0.320 177.286 177.584 0.037 0.000 1.197 117 A CA 2.091 54.140 52.037 0.020 0.000 0.637 117 A CB -2.238 16.768 19.000 0.010 0.000 0.827 117 A HN 0.226 nan 8.150 nan 0.000 0.450 118 P HA -0.008 nan 4.420 nan 0.000 0.242 118 P C 1.071 178.419 177.300 0.081 0.000 1.197 118 P CA 0.679 63.810 63.100 0.052 0.000 0.765 118 P CB -0.034 31.666 31.700 -0.000 0.000 0.936 119 L N -1.615 119.622 121.223 0.022 0.000 2.286 119 L HA 0.127 4.473 4.340 0.010 0.000 0.203 119 L C 2.474 179.460 176.870 0.194 0.000 1.068 119 L CA 0.671 55.530 54.840 0.031 0.000 0.811 119 L CB -0.403 41.535 42.059 -0.203 0.000 0.989 119 L HN -0.160 nan 8.230 nan 0.000 0.467 120 I N -0.770 119.866 120.570 0.109 0.000 2.585 120 I HA -0.073 4.104 4.170 0.010 0.000 0.254 120 I C 0.782 176.967 176.117 0.113 0.000 1.129 120 I CA 0.363 61.753 61.300 0.150 0.000 1.455 120 I CB 0.141 38.207 38.000 0.110 0.000 1.111 120 I HN 0.119 nan 8.210 nan 0.000 0.433 121 D N 1.855 122.308 120.400 0.090 0.000 2.336 121 D HA -0.050 4.596 4.640 0.010 0.000 0.249 121 D C 0.903 177.162 176.300 -0.068 0.000 1.213 121 D CA 0.307 54.316 54.000 0.014 0.000 0.870 121 D CB 0.969 41.810 40.800 0.069 0.000 1.076 121 D HN 0.180 nan 8.370 nan 0.000 0.483 122 E N 3.002 123.015 120.200 -0.311 0.000 2.472 122 E HA -0.175 4.181 4.350 0.010 0.000 0.200 122 E C 0.865 177.246 176.600 -0.365 0.000 1.046 122 E CA 0.304 56.288 56.400 -0.694 0.000 0.871 122 E CB 0.188 29.462 29.700 -0.709 0.000 0.806 122 E HN 0.562 nan 8.360 nan 0.000 0.533 123 H N -0.547 118.445 119.070 -0.129 0.000 2.421 123 H HA -0.086 4.476 4.556 0.011 0.000 0.298 123 H C 1.776 177.123 175.328 0.031 0.000 1.087 123 H CA 1.312 57.332 56.048 -0.046 0.000 1.330 123 H CB -0.022 29.725 29.762 -0.024 0.000 1.388 123 H HN 0.229 nan 8.280 nan 0.000 0.526 124 A N 0.639 123.593 122.820 0.223 0.000 2.206 124 A HA -0.056 4.270 4.320 0.010 0.000 0.211 124 A C -0.024 177.749 177.584 0.315 0.000 1.158 124 A CA -0.065 52.113 52.037 0.234 0.000 0.761 124 A CB -0.518 18.604 19.000 0.204 0.000 0.801 124 A HN 0.099 nan 8.150 nan 0.000 0.473 125 Y N 1.527 121.856 120.300 0.048 0.000 2.442 125 Y HA 0.279 4.835 4.550 0.009 0.000 0.330 125 Y C 1.438 177.356 175.900 0.030 0.000 1.129 125 Y CA -0.871 57.250 58.100 0.035 0.000 1.365 125 Y CB 0.140 38.621 38.460 0.035 0.000 1.233 125 Y HN 0.303 nan 8.280 nan 0.000 0.529 126 S N 0.928 116.709 115.700 0.134 0.000 2.587 126 S HA -0.026 4.451 4.470 0.010 0.000 0.260 126 S C 0.835 175.489 174.600 0.089 0.000 1.353 126 S CA -0.244 58.006 58.200 0.084 0.000 0.995 126 S CB 0.629 63.853 63.200 0.041 0.000 0.912 126 S HN 0.640 nan 8.310 nan 0.000 0.568 127 D N 1.427 121.864 120.400 0.061 0.000 2.123 127 D HA -0.007 4.640 4.640 0.010 0.000 0.196 127 D C 2.485 178.813 176.300 0.046 0.000 0.992 127 D CA 2.211 56.242 54.000 0.052 0.000 0.833 127 D CB -0.564 40.257 40.800 0.035 0.000 0.954 127 D HN 0.863 nan 8.370 nan 0.000 0.455 128 E N 0.775 120.995 120.200 0.034 0.000 2.072 128 E HA -0.174 4.183 4.350 0.010 0.000 0.190 128 E C 1.890 178.501 176.600 0.019 0.000 0.982 128 E CA 1.321 57.733 56.400 0.021 0.000 0.803 128 E CB -0.815 28.892 29.700 0.012 0.000 0.755 128 E HN 0.447 nan 8.360 nan 0.000 0.453 129 E N -0.169 120.043 120.200 0.020 0.000 2.077 129 E HA -0.162 4.194 4.350 0.010 0.000 0.193 129 E C 2.314 178.950 176.600 0.060 0.000 0.989 129 E CA 1.343 57.740 56.400 -0.006 0.000 0.800 129 E CB -0.090 29.575 29.700 -0.059 0.000 0.746 129 E HN 0.457 nan 8.360 nan 0.000 0.452 130 K N 0.598 121.084 120.400 0.144 0.000 2.009 130 K HA -0.194 4.132 4.320 0.010 0.000 0.210 130 K C 2.423 179.079 176.600 0.094 0.000 1.049 130 K CA 1.558 57.957 56.287 0.186 0.000 0.929 130 K CB -0.219 32.369 32.500 0.146 0.000 0.714 130 K HN -0.051 nan 8.250 nan 0.000 0.440 131 S N 0.535 116.266 115.700 0.052 0.000 2.359 131 S HA -0.161 4.315 4.470 0.010 0.000 0.223 131 S C 1.937 176.539 174.600 0.003 0.000 1.039 131 S CA 1.525 59.737 58.200 0.020 0.000 1.042 131 S CB -0.336 62.870 63.200 0.010 0.000 0.915 131 S HN 0.316 nan 8.310 nan 0.000 0.439 132 L N 0.840 122.061 121.223 -0.003 0.000 2.012 132 L HA -0.086 4.260 4.340 0.010 0.000 0.210 132 L C 2.494 179.336 176.870 -0.047 0.000 1.073 132 L CA 1.197 56.019 54.840 -0.030 0.000 0.748 132 L CB -0.572 41.467 42.059 -0.033 0.000 0.891 132 L HN 0.234 nan 8.230 nan 0.000 0.431 133 V N -0.428 119.473 119.914 -0.022 0.000 2.427 133 V HA -0.242 3.884 4.120 0.010 0.000 0.248 133 V C 2.418 178.476 176.094 -0.060 0.000 1.051 133 V CA 1.567 63.840 62.300 -0.046 0.000 1.048 133 V CB -0.527 31.323 31.823 0.045 0.000 0.666 133 V HN 0.407 nan 8.190 nan 0.000 0.456 134 K N -0.341 120.056 120.400 -0.005 0.000 2.097 134 K HA -0.169 4.157 4.320 0.010 0.000 0.205 134 K C 2.284 178.865 176.600 -0.032 0.000 1.050 134 K CA 1.256 57.538 56.287 -0.009 0.000 0.938 134 K CB -0.167 32.342 32.500 0.014 0.000 0.718 134 K HN 0.525 nan 8.250 nan 0.000 0.442 135 Q N 0.325 120.098 119.800 -0.045 0.000 2.050 135 Q HA -0.155 4.191 4.340 0.010 0.000 0.202 135 Q C 2.244 178.179 176.000 -0.107 0.000 0.980 135 Q CA 1.578 57.340 55.803 -0.068 0.000 0.840 135 Q CB -0.218 28.476 28.738 -0.073 0.000 0.898 135 Q HN 0.334 nan 8.270 nan 0.000 0.424 136 A N 1.148 123.886 122.820 -0.137 0.000 1.883 136 A HA -0.282 4.044 4.320 0.010 0.000 0.217 136 A C 1.699 179.208 177.584 -0.125 0.000 1.186 136 A CA 2.043 53.970 52.037 -0.182 0.000 0.624 136 A CB -0.792 18.092 19.000 -0.194 0.000 0.822 136 A HN 0.435 nan 8.150 nan 0.000 0.444 137 D N -0.599 119.737 120.400 -0.107 0.000 2.097 137 D HA -0.039 4.607 4.640 0.010 0.000 0.195 137 D C 2.071 178.431 176.300 0.100 0.000 0.989 137 D CA 1.676 55.676 54.000 0.000 0.000 0.827 137 D CB -0.177 40.624 40.800 0.003 0.000 0.966 137 D HN 0.362 nan 8.370 nan 0.000 0.456 138 A N 0.154 123.003 122.820 0.048 0.000 1.902 138 A HA -0.103 4.223 4.320 0.010 0.000 0.217 138 A C 2.119 179.762 177.584 0.098 0.000 1.181 138 A CA 0.822 52.903 52.037 0.074 0.000 0.623 138 A CB -0.669 18.345 19.000 0.023 0.000 0.818 138 A HN 0.307 nan 8.150 nan 0.000 0.443 139 L N -0.263 120.975 121.223 0.025 0.000 2.017 139 L HA -0.207 4.139 4.340 0.010 0.000 0.208 139 L C 2.774 179.705 176.870 0.102 0.000 1.073 139 L CA 1.731 56.594 54.840 0.038 0.000 0.745 139 L CB -1.717 40.265 42.059 -0.128 0.000 0.894 139 L HN 0.522 nan 8.230 nan 0.000 0.432 140 C N -0.594 118.752 119.300 0.076 0.000 2.413 140 C HA -0.173 4.293 4.460 0.010 0.000 0.276 140 C C 3.006 178.143 174.990 0.246 0.000 1.248 140 C CA 0.690 59.790 59.018 0.136 0.000 1.742 140 C CB -1.129 26.704 27.740 0.156 0.000 2.017 140 C HN 0.622 nan 8.230 nan 0.000 0.481 141 A N -0.963 122.056 122.820 0.330 0.000 1.902 141 A HA -0.213 4.113 4.320 0.010 0.000 0.217 141 A C 1.999 179.806 177.584 0.371 0.000 1.181 141 A CA 1.664 53.989 52.037 0.481 0.000 0.623 141 A CB -0.946 18.349 19.000 0.491 0.000 0.818 141 A HN 0.641 nan 8.150 nan 0.000 0.443 142 Y N 0.558 120.942 120.300 0.140 0.000 2.224 142 Y HA -0.140 4.417 4.550 0.012 0.000 0.289 142 Y C 1.932 177.822 175.900 -0.016 0.000 1.146 142 Y CA 1.616 59.757 58.100 0.068 0.000 1.182 142 Y CB -0.281 38.203 38.460 0.040 0.000 0.983 142 Y HN 0.231 nan 8.280 nan 0.000 0.524 143 L N -0.184 121.009 121.223 -0.050 0.000 2.056 143 L HA -0.201 4.146 4.340 0.010 0.000 0.207 143 L C 2.486 179.256 176.870 -0.167 0.000 1.078 143 L CA 1.622 56.310 54.840 -0.254 0.000 0.749 143 L CB -0.635 41.199 42.059 -0.376 0.000 0.901 143 L HN 0.072 nan 8.230 nan 0.000 0.433 144 K N 0.431 120.769 120.400 -0.103 0.000 2.020 144 K HA -0.215 4.111 4.320 0.010 0.000 0.212 144 K C 2.087 178.395 176.600 -0.487 0.000 1.050 144 K CA 2.258 58.399 56.287 -0.244 0.000 0.929 144 K CB -0.934 31.441 32.500 -0.208 0.000 0.714 144 K HN 0.286 nan 8.250 nan 0.000 0.443 145 C N 0.391 119.447 119.300 -0.407 0.000 2.413 145 C HA -0.080 4.387 4.460 0.010 0.000 0.276 145 C C 2.615 177.412 174.990 -0.322 0.000 1.236 145 C CA 0.911 59.716 59.018 -0.356 0.000 1.735 145 C CB -1.090 26.575 27.740 -0.125 0.000 2.031 145 C HN 0.498 nan 8.230 nan 0.000 0.474 146 L N 0.377 121.410 121.223 -0.316 0.000 2.083 146 L HA -0.169 4.177 4.340 0.010 0.000 0.209 146 L C 2.627 179.435 176.870 -0.102 0.000 1.083 146 L CA 1.568 56.283 54.840 -0.208 0.000 0.752 146 L CB -0.756 41.181 42.059 -0.203 0.000 0.899 146 L HN 0.461 nan 8.230 nan 0.000 0.433 147 E N -0.285 119.847 120.200 -0.112 0.000 2.077 147 E HA -0.198 4.158 4.350 0.010 0.000 0.193 147 E C 2.171 178.658 176.600 -0.188 0.000 0.989 147 E CA 0.936 57.283 56.400 -0.089 0.000 0.800 147 E CB 0.066 29.719 29.700 -0.078 0.000 0.746 147 E HN 0.408 nan 8.360 nan 0.000 0.452 148 E N 0.585 120.566 120.200 -0.364 0.000 2.072 148 E HA -0.140 4.216 4.350 0.010 0.000 0.191 148 E C 2.292 178.768 176.600 -0.207 0.000 0.985 148 E CA 0.691 56.839 56.400 -0.420 0.000 0.801 148 E CB -0.097 29.003 29.700 -1.000 0.000 0.750 148 E HN 0.307 nan 8.360 nan 0.000 0.452 149 L N 0.562 121.690 121.223 -0.158 0.000 2.056 149 L HA -0.105 4.241 4.340 0.010 0.000 0.207 149 L C 2.574 179.413 176.870 -0.052 0.000 1.078 149 L CA 0.978 55.778 54.840 -0.066 0.000 0.749 149 L CB -0.497 41.535 42.059 -0.046 0.000 0.901 149 L HN 0.051 nan 8.230 nan 0.000 0.433 150 A N 0.143 122.932 122.820 -0.051 0.000 1.978 150 A HA -0.160 4.166 4.320 0.010 0.000 0.220 150 A C 2.252 179.802 177.584 -0.057 0.000 1.170 150 A CA 1.645 53.656 52.037 -0.043 0.000 0.636 150 A CB -0.612 18.384 19.000 -0.008 0.000 0.810 150 A HN 0.397 nan 8.150 nan 0.000 0.448 151 A N -1.515 121.265 122.820 -0.067 0.000 2.261 151 A HA 0.413 4.739 4.320 0.010 0.000 0.208 151 A C 1.685 179.242 177.584 -0.046 0.000 1.223 151 A CA 1.083 53.083 52.037 -0.061 0.000 0.833 151 A CB -1.232 17.722 19.000 -0.076 0.000 0.830 151 A HN 1.914 nan 8.150 nan 0.000 0.483 152 G N -0.422 108.354 108.800 -0.040 0.000 2.143 152 G HA2 -0.275 3.691 3.960 0.010 0.000 0.248 152 G HA3 -0.275 3.691 3.960 0.010 0.000 0.248 152 G C -0.007 174.889 174.900 -0.006 0.000 0.991 152 G CA 0.282 45.368 45.100 -0.023 0.000 0.689 152 G HN 0.691 nan 8.290 nan 0.000 0.522 153 N N 0.590 119.288 118.700 -0.004 0.000 2.485 153 N HA 0.336 5.082 4.740 0.010 0.000 0.243 153 N C 0.871 176.428 175.510 0.079 0.000 0.987 153 N CA -0.725 52.350 53.050 0.041 0.000 0.940 153 N CB 0.329 38.846 38.487 0.049 0.000 1.122 153 N HN 0.092 nan 8.380 nan 0.000 0.509 154 N N 2.203 120.942 118.700 0.064 0.000 2.383 154 N HA 0.004 4.750 4.740 0.010 0.000 0.192 154 N C 0.373 175.920 175.510 0.061 0.000 1.141 154 N CA 0.183 53.268 53.050 0.059 0.000 0.851 154 N CB 0.393 38.899 38.487 0.032 0.000 0.976 154 N HN 0.690 nan 8.380 nan 0.000 0.465 155 E N -0.606 119.642 120.200 0.081 0.000 2.347 155 E HA -0.046 4.310 4.350 0.010 0.000 0.196 155 E C 0.338 176.859 176.600 -0.132 0.000 1.008 155 E CA 0.624 57.017 56.400 -0.013 0.000 0.852 155 E CB 0.020 29.700 29.700 -0.032 0.000 0.783 155 E HN 0.291 nan 8.360 nan 0.000 0.505 156 F N -0.249 119.659 119.950 -0.070 0.000 2.727 156 F HA 0.044 4.574 4.527 0.006 0.000 0.302 156 F C 1.591 177.355 175.800 -0.059 0.000 1.097 156 F CA -0.180 57.754 58.000 -0.109 0.000 1.330 156 F CB 0.231 39.098 39.000 -0.222 0.000 1.084 156 F HN 0.030 nan 8.300 nan 0.000 0.578 157 L N 1.001 122.279 121.223 0.091 0.000 1.994 157 L HA -0.187 4.160 4.340 0.010 0.000 0.208 157 L C 2.478 179.385 176.870 0.063 0.000 1.071 157 L CA 1.850 56.730 54.840 0.066 0.000 0.745 157 L CB -1.051 41.035 42.059 0.046 0.000 0.892 157 L HN 0.312 nan 8.230 nan 0.000 0.431 158 L N -1.652 119.594 121.223 0.039 0.000 1.997 158 L HA -0.208 4.138 4.340 0.010 0.000 0.216 158 L C 2.403 179.318 176.870 0.075 0.000 1.074 158 L CA 2.081 56.946 54.840 0.041 0.000 0.763 158 L CB -1.417 40.649 42.059 0.012 0.000 0.890 158 L HN 0.187 nan 8.230 nan 0.000 0.434 159 A N 0.057 122.930 122.820 0.089 0.000 1.930 159 A HA -0.165 4.162 4.320 0.010 0.000 0.217 159 A C 2.484 180.195 177.584 0.212 0.000 1.175 159 A CA 1.708 53.850 52.037 0.174 0.000 0.627 159 A CB -0.563 18.580 19.000 0.238 0.000 0.815 159 A HN 0.574 nan 8.150 nan 0.000 0.443 160 K N -0.619 119.890 120.400 0.181 0.000 1.985 160 K HA -0.152 4.175 4.320 0.010 0.000 0.210 160 K C 2.034 178.784 176.600 0.251 0.000 1.047 160 K CA 1.964 58.385 56.287 0.224 0.000 0.932 160 K CB -0.486 32.083 32.500 0.115 0.000 0.716 160 K HN 0.397 nan 8.250 nan 0.000 0.439 161 T N 0.517 115.169 114.554 0.162 0.000 2.699 161 T HA -0.219 4.137 4.350 0.010 0.000 0.268 161 T C 2.318 177.082 174.700 0.107 0.000 1.036 161 T CA 2.342 64.516 62.100 0.124 0.000 1.147 161 T CB -0.487 68.431 68.868 0.084 0.000 0.862 161 T HN 0.501 nan 8.240 nan 0.000 0.446 162 R N 0.817 121.383 120.500 0.109 0.000 2.075 162 R HA 0.179 4.526 4.340 0.010 0.000 0.232 162 R C 2.458 178.814 176.300 0.094 0.000 1.126 162 R CA 1.457 57.610 56.100 0.088 0.000 0.963 162 R CB -1.534 28.819 30.300 0.088 0.000 0.858 162 R HN 0.514 nan 8.270 nan 0.000 0.435 163 L N 0.390 121.705 121.223 0.152 0.000 2.083 163 L HA -0.177 4.169 4.340 0.010 0.000 0.209 163 L C 2.695 179.567 176.870 0.003 0.000 1.083 163 L CA 1.767 56.688 54.840 0.134 0.000 0.752 163 L CB -0.365 41.867 42.059 0.288 0.000 0.899 163 L HN 0.498 nan 8.230 nan 0.000 0.433 164 E N -0.030 120.180 120.200 0.017 0.000 2.097 164 E HA -0.281 4.075 4.350 0.010 0.000 0.196 164 E C 2.284 178.849 176.600 -0.059 0.000 1.000 164 E CA 1.312 57.661 56.400 -0.084 0.000 0.804 164 E CB -0.198 29.510 29.700 0.014 0.000 0.740 164 E HN 0.547 nan 8.360 nan 0.000 0.454 165 A N 0.708 123.521 122.820 -0.011 0.000 1.877 165 A HA -0.196 4.130 4.320 0.010 0.000 0.216 165 A C 2.403 179.975 177.584 -0.019 0.000 1.186 165 A CA 2.012 54.043 52.037 -0.010 0.000 0.620 165 A CB -1.007 17.998 19.000 0.008 0.000 0.822 165 A HN 0.220 nan 8.150 nan 0.000 0.443 166 T N 0.798 115.346 114.554 -0.010 0.000 2.699 166 T HA -0.166 4.190 4.350 0.010 0.000 0.268 166 T C 1.808 176.485 174.700 -0.037 0.000 1.036 166 T CA 1.639 63.732 62.100 -0.013 0.000 1.147 166 T CB -0.482 68.390 68.868 0.007 0.000 0.862 166 T HN 0.363 nan 8.240 nan 0.000 0.446 167 L N 0.715 121.893 121.223 -0.075 0.000 2.046 167 L HA -0.087 4.259 4.340 0.010 0.000 0.208 167 L C 2.940 179.764 176.870 -0.076 0.000 1.077 167 L CA 1.178 55.956 54.840 -0.102 0.000 0.747 167 L CB -0.556 41.380 42.059 -0.205 0.000 0.896 167 L HN 0.214 nan 8.230 nan 0.000 0.432 168 E N 0.355 120.514 120.200 -0.068 0.000 2.110 168 E HA -0.209 4.147 4.350 0.010 0.000 0.193 168 E C 2.299 178.878 176.600 -0.034 0.000 0.988 168 E CA 1.331 57.703 56.400 -0.047 0.000 0.804 168 E CB -0.198 29.480 29.700 -0.037 0.000 0.745 168 E HN 0.489 nan 8.360 nan 0.000 0.458 169 A N 1.517 124.319 122.820 -0.029 0.000 1.940 169 A HA -0.161 4.165 4.320 0.010 0.000 0.219 169 A C 1.971 179.541 177.584 -0.023 0.000 1.176 169 A CA 1.237 53.261 52.037 -0.021 0.000 0.631 169 A CB -0.316 18.675 19.000 -0.015 0.000 0.814 169 A HN 0.090 nan 8.150 nan 0.000 0.446 170 R N -0.949 119.533 120.500 -0.029 0.000 2.466 170 R HA 0.156 4.503 4.340 0.010 0.000 0.279 170 R C 0.496 176.774 176.300 -0.037 0.000 0.976 170 R CA -0.396 55.687 56.100 -0.029 0.000 1.081 170 R CB 0.019 30.302 30.300 -0.028 0.000 1.215 170 R HN 0.409 nan 8.270 nan 0.000 0.546 171 R N 2.128 122.604 120.500 -0.040 0.000 2.566 171 R HA -0.063 4.283 4.340 0.010 0.000 0.273 171 R C -0.431 175.838 176.300 -0.052 0.000 0.981 171 R CA 0.857 56.930 56.100 -0.045 0.000 1.091 171 R CB 0.377 30.651 30.300 -0.043 0.000 0.924 171 R HN 0.177 nan 8.270 nan 0.000 0.411 172 S N 1.785 117.447 115.700 -0.063 0.000 2.685 172 S HA 0.159 4.635 4.470 0.010 0.000 0.282 172 S C 0.477 174.981 174.600 -0.160 0.000 1.159 172 S CA -1.064 57.077 58.200 -0.100 0.000 0.833 172 S CB 1.848 65.002 63.200 -0.077 0.000 1.151 172 S HN 0.702 nan 8.310 nan 0.000 0.485 173 Q N 0.704 120.310 119.800 -0.323 0.000 2.124 173 Q HA -0.138 4.208 4.340 0.010 0.000 0.202 173 Q C 1.954 177.698 176.000 -0.427 0.000 0.977 173 Q CA 1.737 57.158 55.803 -0.636 0.000 0.850 173 Q CB -0.234 27.629 28.738 -1.459 0.000 0.901 173 Q HN 0.883 nan 8.270 nan 0.000 0.429 174 E N 1.019 121.110 120.200 -0.181 0.000 2.150 174 E HA -0.209 4.147 4.350 0.010 0.000 0.193 174 E C 1.917 178.653 176.600 0.227 0.000 0.985 174 E CA 0.969 57.469 56.400 0.167 0.000 0.814 174 E CB -0.416 29.392 29.700 0.180 0.000 0.752 174 E HN 0.392 nan 8.360 nan 0.000 0.466 175 M N 1.231 120.896 119.600 0.107 0.000 2.132 175 M HA -0.139 4.347 4.480 0.010 0.000 0.263 175 M C 1.306 177.722 176.300 0.193 0.000 1.065 175 M CA 1.961 57.345 55.300 0.139 0.000 1.122 175 M CB -0.019 32.598 32.600 0.029 0.000 1.365 175 M HN -0.131 nan 8.290 nan 0.000 0.411 176 D N -0.204 120.257 120.400 0.101 0.000 2.092 176 D HA -0.231 4.415 4.640 0.010 0.000 0.193 176 D C 1.772 178.169 176.300 0.162 0.000 0.994 176 D CA 1.617 55.668 54.000 0.086 0.000 0.828 176 D CB -0.780 40.025 40.800 0.009 0.000 0.963 176 D HN 0.521 nan 8.370 nan 0.000 0.450 177 Y N 0.511 120.881 120.300 0.118 0.000 2.128 177 Y HA -0.281 4.275 4.550 0.010 0.000 0.284 177 Y C 2.247 178.221 175.900 0.123 0.000 1.154 177 Y CA 1.436 59.622 58.100 0.144 0.000 1.149 177 Y CB -0.601 38.023 38.460 0.273 0.000 0.976 177 Y HN -0.088 nan 8.280 nan 0.000 0.505 178 F N -0.080 120.080 119.950 0.349 0.000 2.102 178 F HA -0.292 4.241 4.527 0.009 0.000 0.298 178 F C 2.222 178.137 175.800 0.192 0.000 1.105 178 F CA 1.848 60.058 58.000 0.351 0.000 1.239 178 F CB -0.339 38.853 39.000 0.320 0.000 0.991 178 F HN 0.021 nan 8.300 nan 0.000 0.474 179 M N -0.226 119.569 119.600 0.325 0.000 2.159 179 M HA -0.185 4.301 4.480 0.010 0.000 0.263 179 M C 2.302 178.617 176.300 0.025 0.000 1.063 179 M CA 1.718 57.134 55.300 0.194 0.000 1.110 179 M CB -1.318 31.368 32.600 0.144 0.000 1.374 179 M HN 0.239 nan 8.290 nan 0.000 0.411 180 E N 0.215 120.378 120.200 -0.061 0.000 2.152 180 E HA -0.056 4.300 4.350 0.010 0.000 0.192 180 E C 1.798 178.249 176.600 -0.249 0.000 0.983 180 E CA 0.714 57.030 56.400 -0.140 0.000 0.818 180 E CB 0.124 29.722 29.700 -0.169 0.000 0.758 180 E HN 0.464 nan 8.360 nan 0.000 0.467 181 I N -1.635 118.686 120.570 -0.416 0.000 3.445 181 I HA 0.210 4.387 4.170 0.010 0.000 0.288 181 I C 1.424 177.214 176.117 -0.545 0.000 1.198 181 I CA 0.662 61.590 61.300 -0.621 0.000 1.417 181 I CB -0.414 36.938 38.000 -1.081 0.000 1.205 181 I HN 0.266 nan 8.210 nan 0.000 0.448 182 F N 0.145 119.877 119.950 -0.363 0.000 2.694 182 F HA 0.186 4.720 4.527 0.011 0.000 0.292 182 F C 2.216 177.985 175.800 -0.052 0.000 1.121 182 F CA 0.382 58.191 58.000 -0.319 0.000 1.352 182 F CB -0.546 37.995 39.000 -0.765 0.000 1.107 182 F HN -0.277 nan 8.300 nan 0.000 0.597 183 V N 0.882 120.867 119.914 0.120 0.000 2.649 183 V HA -0.061 4.066 4.120 0.010 0.000 0.248 183 V C -0.624 175.605 176.094 0.226 0.000 1.054 183 V CA 1.246 63.681 62.300 0.226 0.000 1.073 183 V CB -1.393 30.543 31.823 0.189 0.000 0.699 183 V HN 0.098 nan 8.190 nan 0.000 0.463 184 P HA -0.088 nan 4.420 nan 0.000 0.219 184 P C 1.758 178.925 177.300 -0.222 0.000 1.146 184 P CA 1.371 64.457 63.100 -0.023 0.000 0.808 184 P CB -0.062 31.615 31.700 -0.038 0.000 0.779 185 S N -1.730 113.856 115.700 -0.190 0.000 2.507 185 S HA -0.039 4.437 4.470 0.010 0.000 0.235 185 S C 1.235 175.502 174.600 -0.554 0.000 0.988 185 S CA 0.869 58.824 58.200 -0.408 0.000 0.944 185 S CB -0.936 62.121 63.200 -0.238 0.000 0.762 185 S HN 0.141 nan 8.310 nan 0.000 0.526 186 F N 0.372 120.151 119.950 -0.285 0.000 2.416 186 F HA 0.239 4.770 4.527 0.008 0.000 0.296 186 F C 0.924 176.677 175.800 -0.079 0.000 1.099 186 F CA 0.420 58.335 58.000 -0.141 0.000 1.427 186 F CB -0.219 38.749 39.000 -0.053 0.000 1.079 186 F HN 0.188 nan 8.300 nan 0.000 0.536 187 H N 0.000 119.165 119.070 0.158 0.000 2.539 187 H HA 0.000 4.562 4.556 0.009 0.000 0.296 187 H CA 0.000 56.089 56.048 0.068 0.000 1.023 187 H CB 0.000 29.778 29.762 0.027 0.000 1.292 187 H HN 0.000 nan 8.280 nan 0.000 0.496