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 2b8t_1_C DATA FIRST_RESID 11 DATA SEQUENCE IGWIEFITGP MFAGKTAELI RRLHRLEYAD VKYLVFKPKI DXXXXXXXXS DATA SEQUENCE RTGTSLPSVE VESAPEILNY IMSNSFNDET KVIGIDEVQF FDDRICEVAN DATA SEQUENCE ILAENGFVVI ISGLDKNFKG EPFGPIAKLF TYADKITKLT AICNECGAEA DATA SEQUENCE THSLRKIDGK HADYNDDIVK IGCQEFYSAV CRHHHKVPNR PYLNSNSEEF DATA SEQUENCE IKFFKNK 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.230 176.117 0.189 0.000 1.063 11 I CA 0.000 61.438 61.300 0.231 0.000 1.566 11 I CB 0.000 38.064 38.000 0.106 0.000 1.214 12 G N 5.777 114.685 108.800 0.179 0.000 3.421 12 G HA2 0.301 4.262 3.960 0.002 0.000 0.686 12 G HA3 0.301 4.262 3.960 0.002 0.000 0.686 12 G C -1.412 173.651 174.900 0.271 0.000 1.056 12 G CA -0.029 45.107 45.100 0.060 0.000 0.891 12 G HN 2.127 nan 8.290 nan 0.000 0.514 13 W N 1.162 122.497 121.300 0.058 0.000 2.937 13 W HA 0.784 5.446 4.660 0.004 0.000 0.360 13 W C -1.393 175.159 176.519 0.055 0.000 1.215 13 W CA -1.841 55.535 57.345 0.051 0.000 1.183 13 W CB 0.778 30.265 29.460 0.046 0.000 1.458 13 W HN 0.596 nan 8.180 nan 0.000 0.574 14 I N 2.246 123.022 120.570 0.343 0.000 2.436 14 I HA 0.312 4.483 4.170 0.002 0.000 0.289 14 I C -0.435 175.875 176.117 0.322 0.000 1.010 14 I CA -1.064 60.360 61.300 0.207 0.000 1.098 14 I CB 1.788 39.857 38.000 0.114 0.000 1.266 14 I HN 0.411 nan 8.210 nan 0.000 0.434 15 E N 5.535 125.896 120.200 0.269 0.000 2.179 15 E HA 0.448 4.799 4.350 0.002 0.000 0.275 15 E C -1.433 175.316 176.600 0.248 0.000 0.945 15 E CA -0.700 55.858 56.400 0.263 0.000 0.792 15 E CB 2.747 32.601 29.700 0.257 0.000 1.125 15 E HN 0.287 nan 8.360 nan 0.000 0.397 16 F N 3.334 123.297 119.950 0.021 0.000 2.493 16 F HA 0.487 5.016 4.527 0.002 0.000 0.329 16 F C -1.291 174.476 175.800 -0.055 0.000 1.126 16 F CA -1.409 56.557 58.000 -0.058 0.000 0.937 16 F CB 0.750 39.665 39.000 -0.142 0.000 1.146 16 F HN 0.345 nan 8.300 nan 0.000 0.442 17 I N 5.756 126.131 120.570 -0.324 0.000 2.362 17 I HA 0.437 4.608 4.170 0.002 0.000 0.289 17 I C 0.001 175.707 176.117 -0.684 0.000 0.994 17 I CA -0.175 60.891 61.300 -0.390 0.000 1.158 17 I CB 1.856 39.768 38.000 -0.146 0.000 1.315 17 I HN 0.635 nan 8.210 nan 0.000 0.451 18 T N 3.405 117.567 114.554 -0.653 0.000 2.696 18 T HA 0.924 5.275 4.350 0.002 0.000 0.291 18 T C -0.557 173.995 174.700 -0.246 0.000 1.095 18 T CA 0.052 61.806 62.100 -0.577 0.000 1.026 18 T CB 1.896 70.191 68.868 -0.954 0.000 1.390 18 T HN 1.022 nan 8.240 nan 0.000 0.513 19 G N 1.249 109.962 108.800 -0.144 0.000 2.354 19 G HA2 0.237 4.198 3.960 0.002 0.000 0.582 19 G HA3 0.237 4.198 3.960 0.002 0.000 0.582 19 G C -3.334 171.528 174.900 -0.063 0.000 1.316 19 G CA -0.437 44.621 45.100 -0.070 0.000 0.995 19 G HN 0.678 nan 8.290 nan 0.000 0.573 20 P HA 0.402 nan 4.420 nan 0.000 0.289 20 P C 0.440 177.694 177.300 -0.076 0.000 1.299 20 P CA -0.425 62.661 63.100 -0.023 0.000 0.766 20 P CB 0.458 32.188 31.700 0.051 0.000 1.226 21 M N -0.847 118.666 119.600 -0.144 0.000 2.232 21 M HA 0.124 4.606 4.480 0.002 0.000 0.321 21 M C 0.350 176.485 176.300 -0.275 0.000 1.101 21 M CA 0.675 55.716 55.300 -0.432 0.000 1.181 21 M CB -0.766 31.355 32.600 -0.797 0.000 1.432 21 M HN 0.364 nan 8.290 nan 0.000 0.457 22 F N -1.306 118.655 119.950 0.017 0.000 2.953 22 F HA -0.297 4.231 4.527 0.001 0.000 0.292 22 F C 1.112 176.924 175.800 0.019 0.000 0.747 22 F CA 0.265 58.280 58.000 0.024 0.000 1.222 22 F CB -2.102 36.924 39.000 0.042 0.000 1.457 22 F HN 0.716 nan 8.300 nan 0.000 0.383 23 A N 0.205 123.078 122.820 0.087 0.000 2.267 23 A HA 0.540 4.861 4.320 0.002 0.000 0.213 23 A C 2.011 179.613 177.584 0.031 0.000 1.192 23 A CA 0.998 53.069 52.037 0.057 0.000 0.851 23 A CB -0.243 18.767 19.000 0.017 0.000 0.881 23 A HN 1.679 nan 8.150 nan 0.000 0.494 24 G N 0.028 108.842 108.800 0.023 0.000 2.149 24 G HA2 -0.260 3.701 3.960 0.002 0.000 0.235 24 G HA3 -0.260 3.701 3.960 0.002 0.000 0.235 24 G C 0.771 175.662 174.900 -0.014 0.000 1.018 24 G CA 0.658 45.766 45.100 0.013 0.000 0.728 24 G HN 0.476 nan 8.290 nan 0.000 0.508 25 K N -0.653 119.723 120.400 -0.040 0.000 2.009 25 K HA -0.114 4.208 4.320 0.002 0.000 0.210 25 K C 2.652 179.229 176.600 -0.039 0.000 1.049 25 K CA 2.024 58.276 56.287 -0.060 0.000 0.929 25 K CB -0.321 32.123 32.500 -0.094 0.000 0.714 25 K HN 0.377 nan 8.250 nan 0.000 0.440 26 T N 1.072 115.606 114.554 -0.032 0.000 2.746 26 T HA -0.156 4.195 4.350 0.002 0.000 0.267 26 T C 1.967 176.666 174.700 -0.003 0.000 1.039 26 T CA 1.346 63.438 62.100 -0.014 0.000 1.142 26 T CB -0.309 68.551 68.868 -0.013 0.000 0.866 26 T HN 0.355 nan 8.240 nan 0.000 0.444 27 A N 1.509 124.329 122.820 -0.001 0.000 1.917 27 A HA -0.201 4.120 4.320 0.002 0.000 0.219 27 A C 2.210 179.798 177.584 0.007 0.000 1.182 27 A CA 2.200 54.241 52.037 0.006 0.000 0.633 27 A CB -0.642 18.364 19.000 0.011 0.000 0.819 27 A HN 0.500 nan 8.150 nan 0.000 0.448 28 E N -0.420 119.780 120.200 -0.000 0.000 2.072 28 E HA -0.136 4.215 4.350 0.002 0.000 0.191 28 E C 1.773 178.374 176.600 0.001 0.000 0.985 28 E CA 1.173 57.573 56.400 0.001 0.000 0.801 28 E CB -0.412 29.282 29.700 -0.012 0.000 0.750 28 E HN 0.411 nan 8.360 nan 0.000 0.452 29 L N 0.499 121.720 121.223 -0.004 0.000 1.989 29 L HA -0.115 4.227 4.340 0.002 0.000 0.211 29 L C 2.224 179.088 176.870 -0.009 0.000 1.071 29 L CA 1.784 56.622 54.840 -0.003 0.000 0.749 29 L CB -0.610 41.453 42.059 0.007 0.000 0.890 29 L HN 0.285 nan 8.230 nan 0.000 0.431 30 I N -0.660 119.915 120.570 0.008 0.000 2.151 30 I HA -0.373 3.798 4.170 0.002 0.000 0.243 30 I C 2.787 178.929 176.117 0.041 0.000 1.080 30 I CA 1.785 63.099 61.300 0.023 0.000 1.339 30 I CB -0.474 37.537 38.000 0.019 0.000 1.039 30 I HN 0.352 nan 8.210 nan 0.000 0.409 31 R N 1.019 121.544 120.500 0.041 0.000 2.083 31 R HA -0.183 4.158 4.340 0.002 0.000 0.237 31 R C 2.512 178.852 176.300 0.067 0.000 1.137 31 R CA 1.617 57.761 56.100 0.074 0.000 0.951 31 R CB -0.150 30.181 30.300 0.052 0.000 0.851 31 R HN 0.295 nan 8.270 nan 0.000 0.434 32 R N 0.116 120.627 120.500 0.019 0.000 2.073 32 R HA -0.097 4.244 4.340 0.002 0.000 0.234 32 R C 2.430 178.685 176.300 -0.075 0.000 1.134 32 R CA 1.529 57.627 56.100 -0.002 0.000 0.952 32 R CB -0.306 29.996 30.300 0.003 0.000 0.850 32 R HN 0.280 nan 8.270 nan 0.000 0.433 33 L N -1.016 120.096 121.223 -0.186 0.000 2.109 33 L HA -0.153 4.188 4.340 0.002 0.000 0.207 33 L C 2.455 179.076 176.870 -0.416 0.000 1.086 33 L CA 1.125 55.633 54.840 -0.553 0.000 0.760 33 L CB -0.475 41.049 42.059 -0.891 0.000 0.910 33 L HN 0.252 nan 8.230 nan 0.000 0.437 34 H N 0.759 119.737 119.070 -0.153 0.000 2.421 34 H HA -0.124 4.433 4.556 0.002 0.000 0.298 34 H C 2.313 177.717 175.328 0.126 0.000 1.087 34 H CA 1.522 57.594 56.048 0.039 0.000 1.330 34 H CB 0.098 29.919 29.762 0.098 0.000 1.388 34 H HN 0.102 nan 8.280 nan 0.000 0.526 35 R N -0.221 120.307 120.500 0.047 0.000 2.139 35 R HA -0.139 4.202 4.340 0.002 0.000 0.243 35 R C 2.373 178.727 176.300 0.090 0.000 1.145 35 R CA 1.521 57.682 56.100 0.101 0.000 0.976 35 R CB -0.378 29.968 30.300 0.077 0.000 0.866 35 R HN 0.356 nan 8.270 nan 0.000 0.449 36 L N 0.812 122.043 121.223 0.013 0.000 2.131 36 L HA -0.181 4.160 4.340 0.002 0.000 0.210 36 L C 2.043 178.928 176.870 0.025 0.000 1.092 36 L CA 1.364 56.233 54.840 0.048 0.000 0.759 36 L CB -0.399 41.707 42.059 0.079 0.000 0.903 36 L HN 0.247 nan 8.230 nan 0.000 0.435 37 E N -0.747 119.395 120.200 -0.096 0.000 2.204 37 E HA -0.210 4.141 4.350 0.002 0.000 0.195 37 E C 1.847 178.228 176.600 -0.365 0.000 0.990 37 E CA 1.127 57.375 56.400 -0.253 0.000 0.821 37 E CB -0.091 29.363 29.700 -0.410 0.000 0.750 37 E HN 0.553 nan 8.360 nan 0.000 0.477 38 Y N -0.108 120.142 120.300 -0.084 0.000 2.475 38 Y HA 0.085 4.637 4.550 0.002 0.000 0.289 38 Y C 2.031 177.918 175.900 -0.022 0.000 1.121 38 Y CA 0.692 58.759 58.100 -0.055 0.000 1.257 38 Y CB 0.206 38.625 38.460 -0.068 0.000 1.026 38 Y HN 0.006 nan 8.280 nan 0.000 0.555 39 A N -0.923 121.955 122.820 0.096 0.000 2.387 39 A HA 0.169 4.490 4.320 0.002 0.000 0.234 39 A C 0.166 177.772 177.584 0.035 0.000 1.253 39 A CA 0.171 52.249 52.037 0.068 0.000 0.894 39 A CB -0.152 18.891 19.000 0.072 0.000 0.963 39 A HN 0.316 nan 8.150 nan 0.000 0.508 40 D N -0.609 119.797 120.400 0.010 0.000 2.772 40 D HA -0.123 4.518 4.640 0.002 0.000 0.233 40 D C -0.431 175.875 176.300 0.009 0.000 1.143 40 D CA 1.010 55.007 54.000 -0.006 0.000 0.700 40 D CB -1.684 39.113 40.800 -0.006 0.000 1.076 40 D HN 0.226 nan 8.370 nan 0.000 0.430 41 V N 1.039 120.974 119.914 0.035 0.000 2.350 41 V HA 0.151 4.272 4.120 0.002 0.000 0.276 41 V C 0.751 176.905 176.094 0.100 0.000 1.028 41 V CA -0.737 61.598 62.300 0.059 0.000 0.860 41 V CB 1.843 33.709 31.823 0.072 0.000 0.990 41 V HN -0.092 nan 8.190 nan 0.000 0.453 42 K N 4.839 125.272 120.400 0.056 0.000 2.270 42 K HA 0.406 4.727 4.320 0.002 0.000 0.276 42 K C -0.630 176.053 176.600 0.139 0.000 1.023 42 K CA -0.045 56.253 56.287 0.019 0.000 0.955 42 K CB 1.188 33.650 32.500 -0.064 0.000 0.975 42 K HN 0.757 nan 8.250 nan 0.000 0.471 43 Y N -0.661 119.648 120.300 0.015 0.000 2.581 43 Y HA 0.738 5.290 4.550 0.003 0.000 0.345 43 Y C -1.335 174.595 175.900 0.050 0.000 1.036 43 Y CA -1.629 56.505 58.100 0.056 0.000 1.042 43 Y CB 1.272 39.761 38.460 0.049 0.000 1.289 43 Y HN 0.292 nan 8.280 nan 0.000 0.471 44 L N 2.709 124.072 121.223 0.233 0.000 2.436 44 L HA 0.763 5.104 4.340 0.002 0.000 0.268 44 L C -1.600 175.332 176.870 0.104 0.000 0.974 44 L CA -0.757 54.131 54.840 0.080 0.000 0.826 44 L CB 2.180 44.326 42.059 0.145 0.000 1.291 44 L HN 0.699 nan 8.230 nan 0.000 0.406 45 V N 4.911 124.797 119.914 -0.047 0.000 2.472 45 V HA 0.518 4.639 4.120 0.002 0.000 0.290 45 V C -0.400 175.527 176.094 -0.278 0.000 1.037 45 V CA -0.317 61.981 62.300 -0.002 0.000 0.908 45 V CB 1.367 33.230 31.823 0.067 0.000 0.985 45 V HN 0.547 nan 8.190 nan 0.000 0.454 46 F N 3.125 123.081 119.950 0.010 0.000 2.538 46 F HA 0.749 5.277 4.527 0.002 0.000 0.325 46 F C 0.193 176.038 175.800 0.076 0.000 1.066 46 F CA -0.725 57.276 58.000 0.002 0.000 0.946 46 F CB 2.052 41.042 39.000 -0.016 0.000 1.199 46 F HN 0.467 nan 8.300 nan 0.000 0.473 47 K N 1.577 122.130 120.400 0.255 0.000 2.527 47 K HA 0.612 4.933 4.320 0.002 0.000 0.260 47 K C -3.443 173.194 176.600 0.061 0.000 0.937 47 K CA -2.069 54.310 56.287 0.154 0.000 0.826 47 K CB 2.495 35.025 32.500 0.049 0.000 1.359 47 K HN 0.129 nan 8.250 nan 0.000 0.434 48 P HA 0.022 nan 4.420 nan 0.000 0.274 48 P C -1.097 176.072 177.300 -0.219 0.000 1.246 48 P CA -0.394 62.432 63.100 -0.457 0.000 0.795 48 P CB 0.641 31.789 31.700 -0.921 0.000 1.006 49 K N 2.026 122.317 120.400 -0.181 0.000 2.363 49 K HA 0.260 4.581 4.320 0.002 0.000 0.289 49 K C -0.594 175.876 176.600 -0.217 0.000 1.063 49 K CA -0.124 56.077 56.287 -0.142 0.000 0.967 49 K CB -0.601 31.844 32.500 -0.090 0.000 0.987 49 K HN 0.393 nan 8.250 nan 0.000 0.473 50 I N 3.747 124.193 120.570 -0.206 0.000 2.418 50 I HA 0.101 4.272 4.170 0.002 0.000 0.287 50 I C 0.234 176.248 176.117 -0.171 0.000 1.008 50 I CA -0.967 60.167 61.300 -0.278 0.000 1.104 50 I CB 1.595 39.424 38.000 -0.285 0.000 1.264 50 I HN 0.659 nan 8.210 nan 0.000 0.438 61 R N 1.427 121.938 120.500 0.019 0.000 2.531 61 R HA 0.534 4.875 4.340 0.002 0.000 0.260 61 R C 0.413 176.719 176.300 0.009 0.000 1.144 61 R CA -0.359 55.749 56.100 0.014 0.000 1.171 61 R CB 0.141 30.451 30.300 0.017 0.000 1.199 61 R HN 0.915 nan 8.270 nan 0.000 0.594 62 T N -1.626 112.932 114.554 0.006 0.000 2.932 62 T HA 0.453 4.805 4.350 0.002 0.000 0.312 62 T C 0.602 175.302 174.700 0.000 0.000 1.071 62 T CA 0.140 62.241 62.100 0.003 0.000 1.128 62 T CB 0.865 69.734 68.868 0.002 0.000 0.984 62 T HN 0.759 nan 8.240 nan 0.000 0.549 63 G N 0.960 109.757 108.800 -0.004 0.000 2.337 63 G HA2 0.396 4.357 3.960 0.002 0.000 0.310 63 G HA3 0.396 4.357 3.960 0.002 0.000 0.310 63 G C -0.869 174.023 174.900 -0.012 0.000 1.534 63 G CA -0.861 44.232 45.100 -0.011 0.000 0.982 63 G HN 0.869 nan 8.290 nan 0.000 0.672 64 T N 1.304 115.845 114.554 -0.021 0.000 2.771 64 T HA 0.669 5.020 4.350 0.002 0.000 0.281 64 T C 0.826 175.521 174.700 -0.009 0.000 0.982 64 T CA 0.158 62.248 62.100 -0.017 0.000 0.978 64 T CB 1.269 70.122 68.868 -0.026 0.000 0.930 64 T HN 1.323 nan 8.240 nan 0.000 0.447 65 S N 3.217 118.916 115.700 -0.002 0.000 2.632 65 S HA 0.526 4.997 4.470 0.002 0.000 0.267 65 S C 0.106 174.714 174.600 0.013 0.000 1.276 65 S CA -1.015 57.188 58.200 0.005 0.000 0.998 65 S CB 0.227 63.429 63.200 0.003 0.000 0.953 65 S HN 0.584 nan 8.310 nan 0.000 0.547 66 L N 2.167 123.406 121.223 0.027 0.000 2.433 66 L HA 0.305 4.646 4.340 0.002 0.000 0.275 66 L C -2.083 174.793 176.870 0.008 0.000 1.128 66 L CA -1.701 53.166 54.840 0.046 0.000 0.875 66 L CB -0.068 42.036 42.059 0.074 0.000 1.171 66 L HN 0.533 nan 8.230 nan 0.000 0.463 67 P HA 0.122 nan 4.420 nan 0.000 0.271 67 P C -0.944 176.307 177.300 -0.081 0.000 1.226 67 P CA -0.170 62.900 63.100 -0.050 0.000 0.765 67 P CB 0.914 32.574 31.700 -0.066 0.000 0.835 68 S N 1.201 116.840 115.700 -0.103 0.000 2.541 68 S HA 0.473 4.945 4.470 0.002 0.000 0.271 68 S C -0.657 173.815 174.600 -0.213 0.000 1.133 68 S CA -0.881 57.223 58.200 -0.161 0.000 0.876 68 S CB 0.892 64.044 63.200 -0.080 0.000 1.105 68 S HN 0.064 nan 8.310 nan 0.000 0.470 69 V N 2.258 121.931 119.914 -0.402 0.000 2.508 69 V HA 0.313 4.434 4.120 0.002 0.000 0.281 69 V C 0.673 176.683 176.094 -0.140 0.000 1.041 69 V CA -0.229 61.834 62.300 -0.396 0.000 1.016 69 V CB 0.678 31.976 31.823 -0.875 0.000 0.984 69 V HN 0.981 nan 8.190 nan 0.000 0.478 70 E N 3.926 124.089 120.200 -0.061 0.000 2.229 70 E HA 0.498 4.849 4.350 0.002 0.000 0.283 70 E C -0.753 175.886 176.600 0.065 0.000 1.030 70 E CA -0.456 55.949 56.400 0.009 0.000 0.836 70 E CB 1.412 31.103 29.700 -0.015 0.000 1.068 70 E HN 0.661 nan 8.360 nan 0.000 0.401 71 V N 1.362 121.350 119.914 0.123 0.000 2.823 71 V HA 0.370 4.491 4.120 0.002 0.000 0.312 71 V C 0.485 176.651 176.094 0.120 0.000 1.072 71 V CA -0.651 61.742 62.300 0.155 0.000 0.937 71 V CB 1.875 33.838 31.823 0.233 0.000 1.013 71 V HN 0.786 nan 8.190 nan 0.000 0.430 72 E N 1.854 122.112 120.200 0.096 0.000 2.299 72 E HA 0.114 4.465 4.350 0.002 0.000 0.193 72 E C 0.706 177.374 176.600 0.113 0.000 0.998 72 E CA 1.169 57.607 56.400 0.064 0.000 0.851 72 E CB 0.593 30.316 29.700 0.039 0.000 0.795 72 E HN 0.934 nan 8.360 nan 0.000 0.492 73 S N -1.616 114.185 115.700 0.170 0.000 2.607 73 S HA 0.590 5.061 4.470 0.002 0.000 0.273 73 S C 0.615 175.309 174.600 0.156 0.000 1.148 73 S CA -0.351 57.973 58.200 0.207 0.000 0.833 73 S CB 1.726 64.980 63.200 0.090 0.000 1.130 73 S HN -0.023 nan 8.310 nan 0.000 0.470 74 A N 1.036 123.856 122.820 -0.000 0.000 1.883 74 A HA 0.144 4.465 4.320 0.002 0.000 0.217 74 A C -0.637 176.763 177.584 -0.305 0.000 1.186 74 A CA 1.861 53.651 52.037 -0.412 0.000 0.624 74 A CB -2.255 16.432 19.000 -0.522 0.000 0.822 74 A HN 0.705 nan 8.150 nan 0.000 0.444 75 P HA -0.169 nan 4.420 nan 0.000 0.218 75 P C 0.933 178.145 177.300 -0.147 0.000 1.146 75 P CA 1.365 64.367 63.100 -0.162 0.000 0.813 75 P CB -0.142 31.500 31.700 -0.098 0.000 0.778 76 E N -0.881 119.259 120.200 -0.100 0.000 2.265 76 E HA -0.123 4.229 4.350 0.002 0.000 0.196 76 E C 1.883 178.417 176.600 -0.109 0.000 0.996 76 E CA 0.661 57.034 56.400 -0.046 0.000 0.832 76 E CB -0.472 29.248 29.700 0.033 0.000 0.756 76 E HN 0.349 nan 8.360 nan 0.000 0.491 77 I N 0.997 121.375 120.570 -0.321 0.000 2.202 77 I HA -0.282 3.889 4.170 0.002 0.000 0.242 77 I C 2.367 178.176 176.117 -0.514 0.000 1.091 77 I CA 1.057 61.933 61.300 -0.708 0.000 1.368 77 I CB -0.234 37.169 38.000 -0.995 0.000 1.058 77 I HN 0.123 nan 8.210 nan 0.000 0.410 78 L N 0.399 121.392 121.223 -0.383 0.000 2.056 78 L HA -0.193 4.148 4.340 0.002 0.000 0.207 78 L C 2.321 179.077 176.870 -0.190 0.000 1.078 78 L CA 1.187 55.843 54.840 -0.307 0.000 0.749 78 L CB -0.916 40.992 42.059 -0.252 0.000 0.901 78 L HN 0.326 nan 8.230 nan 0.000 0.433 79 N N -0.142 118.489 118.700 -0.116 0.000 2.094 79 N HA -0.263 4.478 4.740 0.002 0.000 0.191 79 N C 1.741 177.247 175.510 -0.005 0.000 1.023 79 N CA 1.479 54.500 53.050 -0.048 0.000 0.857 79 N CB -0.561 37.919 38.487 -0.012 0.000 1.013 79 N HN 0.341 nan 8.380 nan 0.000 0.426 80 Y N 1.345 121.601 120.300 -0.073 0.000 2.181 80 Y HA -0.033 4.518 4.550 0.002 0.000 0.288 80 Y C 2.201 178.088 175.900 -0.022 0.000 1.146 80 Y CA 1.230 59.349 58.100 0.031 0.000 1.164 80 Y CB -0.244 38.342 38.460 0.210 0.000 0.982 80 Y HN -0.025 nan 8.280 nan 0.000 0.515 81 I N -0.250 120.248 120.570 -0.121 0.000 2.361 81 I HA -0.353 3.818 4.170 0.002 0.000 0.251 81 I C 2.077 178.064 176.117 -0.217 0.000 1.133 81 I CA 1.468 62.435 61.300 -0.554 0.000 1.413 81 I CB -0.302 37.178 38.000 -0.866 0.000 1.073 81 I HN 0.311 nan 8.210 nan 0.000 0.424 82 M N 0.069 119.590 119.600 -0.132 0.000 2.619 82 M HA 0.003 4.484 4.480 0.002 0.000 0.251 82 M C 1.154 177.432 176.300 -0.037 0.000 1.106 82 M CA 0.213 55.480 55.300 -0.055 0.000 1.086 82 M CB -0.227 32.339 32.600 -0.058 0.000 1.465 82 M HN 0.256 nan 8.290 nan 0.000 0.506 83 S N -0.149 115.504 115.700 -0.079 0.000 2.652 83 S HA 0.226 4.697 4.470 0.002 0.000 0.270 83 S C 0.777 175.330 174.600 -0.078 0.000 1.243 83 S CA -0.789 57.350 58.200 -0.103 0.000 0.999 83 S CB 0.810 63.894 63.200 -0.192 0.000 0.973 83 S HN 0.204 nan 8.310 nan 0.000 0.544 84 N N 1.211 119.868 118.700 -0.072 0.000 2.519 84 N HA -0.031 4.710 4.740 0.002 0.000 0.186 84 N C 1.405 176.869 175.510 -0.076 0.000 1.062 84 N CA 0.817 53.837 53.050 -0.050 0.000 0.910 84 N CB -0.592 37.872 38.487 -0.039 0.000 0.958 84 N HN 0.602 nan 8.380 nan 0.000 0.445 85 S N -0.046 115.553 115.700 -0.168 0.000 2.428 85 S HA 0.008 4.479 4.470 0.002 0.000 0.230 85 S C 0.440 174.966 174.600 -0.122 0.000 1.014 85 S CA -0.000 58.076 58.200 -0.205 0.000 0.957 85 S CB -0.050 62.894 63.200 -0.428 0.000 0.784 85 S HN 0.302 nan 8.310 nan 0.000 0.499 86 F N 3.663 123.453 119.950 -0.267 0.000 2.420 86 F HA 0.335 4.863 4.527 0.002 0.000 0.352 86 F C 0.311 176.113 175.800 0.003 0.000 1.108 86 F CA -1.274 56.696 58.000 -0.051 0.000 1.162 86 F CB 0.393 39.398 39.000 0.008 0.000 1.118 86 F HN -0.065 nan 8.300 nan 0.000 0.510 87 N N 5.472 123.809 118.700 -0.604 0.000 2.401 87 N HA -0.036 4.705 4.740 0.002 0.000 0.255 87 N C 0.638 175.769 175.510 -0.632 0.000 1.110 87 N CA -0.050 52.716 53.050 -0.474 0.000 0.949 87 N CB 0.601 38.873 38.487 -0.360 0.000 1.110 87 N HN 0.743 nan 8.380 nan 0.000 0.490 88 D N 2.958 123.239 120.400 -0.198 0.000 2.378 88 D HA -0.161 4.480 4.640 0.002 0.000 0.222 88 D C 0.454 176.756 176.300 0.003 0.000 0.980 88 D CA 1.036 55.053 54.000 0.030 0.000 0.907 88 D CB 0.036 40.898 40.800 0.102 0.000 0.899 88 D HN 0.628 nan 8.370 nan 0.000 0.527 89 E N -0.106 120.039 120.200 -0.092 0.000 2.427 89 E HA -0.011 4.340 4.350 0.002 0.000 0.196 89 E C 0.083 176.659 176.600 -0.040 0.000 1.028 89 E CA 0.385 56.750 56.400 -0.059 0.000 0.864 89 E CB 0.064 29.722 29.700 -0.070 0.000 0.813 89 E HN 0.194 nan 8.360 nan 0.000 0.514 90 T N 1.836 116.335 114.554 -0.092 0.000 2.752 90 T HA 0.112 4.464 4.350 0.002 0.000 0.295 90 T C 0.739 175.653 174.700 0.357 0.000 0.923 90 T CA 0.003 62.133 62.100 0.051 0.000 1.112 90 T CB 0.730 69.519 68.868 -0.133 0.000 0.884 90 T HN -0.103 nan 8.240 nan 0.000 0.525 91 K N 2.176 122.722 120.400 0.244 0.000 2.469 91 K HA 0.260 4.581 4.320 0.002 0.000 0.204 91 K C -0.351 176.415 176.600 0.278 0.000 1.047 91 K CA -0.040 56.368 56.287 0.201 0.000 1.072 91 K CB 1.086 33.522 32.500 -0.106 0.000 0.863 91 K HN 0.364 nan 8.250 nan 0.000 0.530 92 V N 2.879 122.970 119.914 0.294 0.000 2.487 92 V HA 0.422 4.543 4.120 0.002 0.000 0.298 92 V C -0.435 175.825 176.094 0.278 0.000 1.028 92 V CA -0.844 61.582 62.300 0.209 0.000 0.860 92 V CB 2.204 34.106 31.823 0.131 0.000 0.991 92 V HN -0.014 nan 8.190 nan 0.000 0.427 93 I N 4.037 124.719 120.570 0.188 0.000 2.389 93 I HA 0.560 4.731 4.170 0.002 0.000 0.288 93 I C 0.712 176.915 176.117 0.143 0.000 0.999 93 I CA -0.111 61.301 61.300 0.186 0.000 1.129 93 I CB 1.491 39.513 38.000 0.036 0.000 1.288 93 I HN 0.702 nan 8.210 nan 0.000 0.444 94 G N 6.816 115.738 108.800 0.203 0.000 2.389 94 G HA2 0.775 4.736 3.960 0.002 0.000 0.317 94 G HA3 0.775 4.736 3.960 0.002 0.000 0.317 94 G C -0.685 174.323 174.900 0.181 0.000 1.137 94 G CA -0.395 44.795 45.100 0.151 0.000 0.870 94 G HN 0.496 nan 8.290 nan 0.000 0.496 95 I N 1.338 121.990 120.570 0.136 0.000 2.512 95 I HA 0.264 4.435 4.170 0.002 0.000 0.287 95 I C -1.306 174.898 176.117 0.145 0.000 1.069 95 I CA -0.755 60.646 61.300 0.169 0.000 1.056 95 I CB 2.411 40.479 38.000 0.112 0.000 1.229 95 I HN 0.336 nan 8.210 nan 0.000 0.429 96 D N 4.789 125.277 120.400 0.147 0.000 2.340 96 D HA 0.301 4.942 4.640 0.002 0.000 0.243 96 D C 0.075 176.415 176.300 0.066 0.000 0.988 96 D CA 0.139 54.191 54.000 0.085 0.000 0.959 96 D CB 1.378 42.211 40.800 0.055 0.000 1.226 96 D HN 0.447 nan 8.370 nan 0.000 0.509 97 E N 0.290 120.482 120.200 -0.013 0.000 2.328 97 E HA -0.167 4.184 4.350 0.002 0.000 0.233 97 E C 1.063 177.572 176.600 -0.151 0.000 1.219 97 E CA 0.237 56.571 56.400 -0.110 0.000 0.717 97 E CB -1.712 28.009 29.700 0.035 0.000 1.210 97 E HN 0.296 nan 8.360 nan 0.000 0.381 98 V N 1.134 121.023 119.914 -0.041 0.000 2.720 98 V HA -0.292 3.829 4.120 0.002 0.000 0.256 98 V C 2.684 178.762 176.094 -0.027 0.000 1.082 98 V CA 2.528 64.904 62.300 0.126 0.000 1.101 98 V CB -0.164 31.730 31.823 0.119 0.000 0.693 98 V HN 0.486 nan 8.190 nan 0.000 0.479 99 Q N -1.026 118.559 119.800 -0.358 0.000 2.364 99 Q HA -0.208 4.134 4.340 0.002 0.000 0.209 99 Q C 1.718 177.386 176.000 -0.554 0.000 0.977 99 Q CA 1.807 57.266 55.803 -0.575 0.000 0.885 99 Q CB -0.730 27.290 28.738 -1.196 0.000 0.941 99 Q HN 0.609 nan 8.270 nan 0.000 0.464 100 F N 0.047 119.783 119.950 -0.358 0.000 2.710 100 F HA 0.238 4.766 4.527 0.003 0.000 0.298 100 F C 0.669 176.318 175.800 -0.251 0.000 1.137 100 F CA -0.673 57.149 58.000 -0.296 0.000 1.444 100 F CB -0.199 38.589 39.000 -0.354 0.000 1.111 100 F HN -0.135 nan 8.300 nan 0.000 0.580 101 F N 0.971 120.961 119.950 0.066 0.000 2.435 101 F HA 0.224 4.752 4.527 0.002 0.000 0.316 101 F C 1.013 176.832 175.800 0.032 0.000 1.220 101 F CA -1.153 56.865 58.000 0.029 0.000 1.241 101 F CB 0.116 39.101 39.000 -0.025 0.000 1.234 101 F HN -0.050 nan 8.300 nan 0.000 0.569 102 D N -0.969 119.587 120.400 0.261 0.000 2.567 102 D HA 0.124 4.765 4.640 0.002 0.000 0.275 102 D C 0.582 176.937 176.300 0.092 0.000 1.195 102 D CA -0.387 53.700 54.000 0.145 0.000 1.087 102 D CB -0.206 40.659 40.800 0.108 0.000 1.165 102 D HN 0.469 nan 8.370 nan 0.000 0.609 103 D N -1.323 119.111 120.400 0.057 0.000 2.221 103 D HA -0.172 4.469 4.640 0.002 0.000 0.204 103 D C 1.698 177.988 176.300 -0.016 0.000 0.982 103 D CA 1.134 55.151 54.000 0.028 0.000 0.857 103 D CB 0.103 40.921 40.800 0.030 0.000 0.934 103 D HN 0.307 nan 8.370 nan 0.000 0.475 104 R N -0.435 120.048 120.500 -0.030 0.000 2.241 104 R HA -0.057 4.284 4.340 0.002 0.000 0.224 104 R C 2.102 178.303 176.300 -0.164 0.000 1.101 104 R CA 0.410 56.460 56.100 -0.083 0.000 0.995 104 R CB -0.268 29.991 30.300 -0.068 0.000 0.870 104 R HN 0.292 nan 8.270 nan 0.000 0.463 105 I N 0.377 120.834 120.570 -0.188 0.000 2.361 105 I HA -0.318 3.853 4.170 0.002 0.000 0.251 105 I C 1.785 177.744 176.117 -0.263 0.000 1.133 105 I CA 1.328 62.441 61.300 -0.312 0.000 1.413 105 I CB -0.074 37.727 38.000 -0.331 0.000 1.073 105 I HN 0.179 nan 8.210 nan 0.000 0.424 106 C N -0.011 119.176 119.300 -0.188 0.000 2.432 106 C HA -0.158 4.303 4.460 0.002 0.000 0.277 106 C C 2.678 177.464 174.990 -0.341 0.000 1.249 106 C CA 1.135 60.021 59.018 -0.220 0.000 1.725 106 C CB -1.175 26.513 27.740 -0.088 0.000 2.028 106 C HN 0.584 nan 8.230 nan 0.000 0.477 107 E N 0.725 120.759 120.200 -0.276 0.000 2.085 107 E HA -0.198 4.154 4.350 0.002 0.000 0.194 107 E C 2.046 178.497 176.600 -0.248 0.000 0.994 107 E CA 1.545 57.790 56.400 -0.258 0.000 0.801 107 E CB 0.013 29.605 29.700 -0.181 0.000 0.743 107 E HN 0.430 nan 8.360 nan 0.000 0.453 108 V N 1.087 120.844 119.914 -0.261 0.000 2.261 108 V HA -0.300 3.821 4.120 0.002 0.000 0.246 108 V C 2.435 178.357 176.094 -0.286 0.000 1.047 108 V CA 1.943 64.069 62.300 -0.290 0.000 1.015 108 V CB -0.873 30.733 31.823 -0.361 0.000 0.642 108 V HN 0.472 nan 8.190 nan 0.000 0.446 109 A N 0.258 122.907 122.820 -0.285 0.000 1.883 109 A HA -0.251 4.070 4.320 0.002 0.000 0.217 109 A C 2.083 179.554 177.584 -0.188 0.000 1.186 109 A CA 2.149 54.045 52.037 -0.234 0.000 0.624 109 A CB -0.730 18.140 19.000 -0.217 0.000 0.822 109 A HN 0.596 nan 8.150 nan 0.000 0.444 110 N N 0.045 118.604 118.700 -0.235 0.000 2.120 110 N HA -0.097 4.644 4.740 0.002 0.000 0.188 110 N C 1.692 177.125 175.510 -0.129 0.000 1.024 110 N CA 1.555 54.483 53.050 -0.204 0.000 0.852 110 N CB -0.439 37.843 38.487 -0.341 0.000 1.003 110 N HN 0.572 nan 8.380 nan 0.000 0.424 111 I N 1.023 121.505 120.570 -0.146 0.000 2.179 111 I HA -0.234 3.937 4.170 0.002 0.000 0.242 111 I C 2.103 178.191 176.117 -0.047 0.000 1.088 111 I CA 0.710 61.951 61.300 -0.098 0.000 1.357 111 I CB -0.212 37.714 38.000 -0.123 0.000 1.051 111 I HN 0.059 nan 8.210 nan 0.000 0.409 112 L N 0.535 121.701 121.223 -0.095 0.000 1.990 112 L HA -0.271 4.070 4.340 0.002 0.000 0.213 112 L C 2.838 179.794 176.870 0.143 0.000 1.072 112 L CA 1.694 56.518 54.840 -0.026 0.000 0.755 112 L CB -0.815 41.101 42.059 -0.238 0.000 0.889 112 L HN 0.265 nan 8.230 nan 0.000 0.432 113 A N -0.323 122.519 122.820 0.036 0.000 1.933 113 A HA -0.215 4.106 4.320 0.002 0.000 0.218 113 A C 2.115 179.738 177.584 0.065 0.000 1.175 113 A CA 1.667 53.735 52.037 0.052 0.000 0.628 113 A CB -0.459 18.567 19.000 0.042 0.000 0.814 113 A HN 0.483 nan 8.150 nan 0.000 0.444 114 E N -0.537 119.688 120.200 0.042 0.000 2.338 114 E HA -0.103 4.248 4.350 0.002 0.000 0.197 114 E C 0.361 176.985 176.600 0.039 0.000 1.007 114 E CA 0.888 57.309 56.400 0.035 0.000 0.849 114 E CB -0.119 29.586 29.700 0.009 0.000 0.774 114 E HN 0.697 nan 8.360 nan 0.000 0.506 115 N N -1.006 117.737 118.700 0.072 0.000 2.328 115 N HA 0.159 4.900 4.740 0.002 0.000 0.247 115 N C 0.168 175.647 175.510 -0.051 0.000 1.165 115 N CA 0.327 53.414 53.050 0.061 0.000 0.873 115 N CB 1.652 40.221 38.487 0.137 0.000 1.125 115 N HN 0.152 nan 8.380 nan 0.000 0.513 116 G N -0.246 108.509 108.800 -0.076 0.000 2.175 116 G HA2 -0.263 3.698 3.960 0.002 0.000 0.244 116 G HA3 -0.263 3.698 3.960 0.002 0.000 0.244 116 G C -0.158 174.539 174.900 -0.337 0.000 0.982 116 G CA -0.444 44.528 45.100 -0.213 0.000 0.641 116 G HN 0.227 nan 8.290 nan 0.000 0.527 117 F N 0.511 120.408 119.950 -0.088 0.000 2.385 117 F HA 0.598 5.125 4.527 0.002 0.000 0.336 117 F C 0.868 176.500 175.800 -0.280 0.000 1.100 117 F CA -0.837 57.083 58.000 -0.134 0.000 1.116 117 F CB 1.751 40.695 39.000 -0.094 0.000 1.166 117 F HN -0.046 nan 8.300 nan 0.000 0.511 118 V N 4.166 123.952 119.914 -0.212 0.000 2.432 118 V HA 0.329 4.450 4.120 0.002 0.000 0.275 118 V C -0.303 175.652 176.094 -0.231 0.000 1.043 118 V CA -0.628 61.340 62.300 -0.554 0.000 0.925 118 V CB 1.212 32.547 31.823 -0.812 0.000 0.985 118 V HN 0.477 nan 8.190 nan 0.000 0.466 119 V N 6.856 126.640 119.914 -0.217 0.000 2.378 119 V HA 0.503 4.625 4.120 0.002 0.000 0.288 119 V C -0.189 175.885 176.094 -0.034 0.000 1.016 119 V CA -0.385 61.864 62.300 -0.084 0.000 0.840 119 V CB 1.545 33.320 31.823 -0.080 0.000 0.994 119 V HN 0.663 nan 8.190 nan 0.000 0.431 120 I N 6.271 126.843 120.570 0.004 0.000 2.355 120 I HA 0.533 4.704 4.170 0.002 0.000 0.288 120 I C -0.627 175.532 176.117 0.069 0.000 0.999 120 I CA -0.292 61.036 61.300 0.047 0.000 1.163 120 I CB 1.512 39.529 38.000 0.028 0.000 1.316 120 I HN 0.432 nan 8.210 nan 0.000 0.454 121 I N 4.720 125.358 120.570 0.114 0.000 2.465 121 I HA 0.369 4.540 4.170 0.002 0.000 0.291 121 I C -0.090 176.158 176.117 0.219 0.000 1.014 121 I CA -0.392 60.995 61.300 0.146 0.000 1.093 121 I CB 2.160 40.223 38.000 0.106 0.000 1.267 121 I HN 0.469 nan 8.210 nan 0.000 0.431 122 S N 3.589 119.377 115.700 0.146 0.000 2.500 122 S HA 0.948 5.419 4.470 0.002 0.000 0.301 122 S C -0.524 174.121 174.600 0.074 0.000 1.092 122 S CA -0.390 57.855 58.200 0.075 0.000 1.030 122 S CB 1.726 64.929 63.200 0.006 0.000 1.031 122 S HN 0.958 nan 8.310 nan 0.000 0.483 123 G N 2.545 111.360 108.800 0.026 0.000 2.489 123 G HA2 0.392 4.353 3.960 0.002 0.000 0.291 123 G HA3 0.392 4.353 3.960 0.002 0.000 0.291 123 G C -1.819 173.013 174.900 -0.113 0.000 1.487 123 G CA -0.934 44.128 45.100 -0.063 0.000 0.795 123 G HN 0.776 nan 8.290 nan 0.000 0.513 124 L N 1.307 122.405 121.223 -0.208 0.000 2.453 124 L HA 0.184 4.525 4.340 0.002 0.000 0.272 124 L C 1.446 178.328 176.870 0.020 0.000 1.182 124 L CA -0.513 54.256 54.840 -0.119 0.000 0.858 124 L CB 0.869 42.855 42.059 -0.122 0.000 1.120 124 L HN 0.845 nan 8.230 nan 0.000 0.474 125 D N 1.543 121.988 120.400 0.075 0.000 2.249 125 D HA -0.048 4.593 4.640 0.002 0.000 0.205 125 D C 0.180 176.591 176.300 0.185 0.000 0.962 125 D CA 0.880 55.005 54.000 0.207 0.000 0.860 125 D CB 0.303 41.287 40.800 0.307 0.000 0.955 125 D HN 0.363 nan 8.370 nan 0.000 0.505 126 K N 0.542 121.010 120.400 0.113 0.000 2.371 126 K HA 0.290 4.611 4.320 0.002 0.000 0.251 126 K C -0.398 176.251 176.600 0.081 0.000 0.934 126 K CA -0.894 55.416 56.287 0.039 0.000 0.798 126 K CB 1.824 34.244 32.500 -0.133 0.000 1.204 126 K HN 0.020 nan 8.250 nan 0.000 0.427 127 N N 1.021 119.627 118.700 -0.157 0.000 2.366 127 N HA 0.023 4.764 4.740 0.002 0.000 0.277 127 N C 0.839 176.296 175.510 -0.087 0.000 1.275 127 N CA -0.397 52.413 53.050 -0.401 0.000 0.964 127 N CB -0.047 37.889 38.487 -0.918 0.000 1.167 127 N HN 0.617 nan 8.380 nan 0.000 0.568 128 F N -1.643 118.286 119.950 -0.035 0.000 2.307 128 F HA 0.096 4.624 4.527 0.002 0.000 0.301 128 F C 1.190 177.129 175.800 0.232 0.000 1.076 128 F CA 0.803 58.908 58.000 0.176 0.000 1.383 128 F CB -0.323 38.791 39.000 0.190 0.000 1.055 128 F HN 0.322 nan 8.300 nan 0.000 0.526 129 K N 0.802 120.743 120.400 -0.765 0.000 2.486 129 K HA 0.222 4.543 4.320 0.002 0.000 0.194 129 K C 1.532 178.157 176.600 0.041 0.000 1.033 129 K CA 0.588 56.577 56.287 -0.497 0.000 1.004 129 K CB -0.336 31.689 32.500 -0.793 0.000 0.798 129 K HN 0.538 nan 8.250 nan 0.000 0.495 130 G N 1.982 110.790 108.800 0.014 0.000 2.136 130 G HA2 -0.266 3.695 3.960 0.002 0.000 0.242 130 G HA3 -0.266 3.695 3.960 0.002 0.000 0.242 130 G C -0.374 174.488 174.900 -0.064 0.000 0.989 130 G CA 0.081 45.156 45.100 -0.043 0.000 0.682 130 G HN 0.393 nan 8.290 nan 0.000 0.522 131 E N 0.300 120.438 120.200 -0.104 0.000 2.232 131 E HA 0.462 4.813 4.350 0.002 0.000 0.264 131 E C -2.593 173.969 176.600 -0.063 0.000 0.973 131 E CA -2.385 53.969 56.400 -0.077 0.000 0.849 131 E CB 1.476 31.122 29.700 -0.090 0.000 1.198 131 E HN 0.052 nan 8.360 nan 0.000 0.407 132 P HA -0.074 nan 4.420 nan 0.000 0.265 132 P C -1.050 176.310 177.300 0.099 0.000 1.193 132 P CA 0.555 63.699 63.100 0.073 0.000 0.765 132 P CB 0.138 31.889 31.700 0.086 0.000 0.823 133 F N 3.579 123.533 119.950 0.006 0.000 2.404 133 F HA 0.362 4.890 4.527 0.002 0.000 0.359 133 F C 1.468 177.260 175.800 -0.013 0.000 1.134 133 F CA 0.385 58.370 58.000 -0.023 0.000 1.160 133 F CB 0.016 38.974 39.000 -0.071 0.000 1.186 133 F HN 0.651 nan 8.300 nan 0.000 0.526 134 G N 6.325 115.378 108.800 0.422 0.000 2.596 134 G HA2 -0.347 3.614 3.960 0.002 0.000 0.304 134 G HA3 -0.347 3.614 3.960 0.002 0.000 0.304 134 G C -1.846 173.144 174.900 0.151 0.000 1.189 134 G CA 0.104 45.362 45.100 0.263 0.000 0.986 134 G HN 0.561 nan 8.290 nan 0.000 0.548 135 P HA 0.341 nan 4.420 nan 0.000 0.262 135 P C 1.834 179.154 177.300 0.032 0.000 1.304 135 P CA -0.157 62.983 63.100 0.066 0.000 0.859 135 P CB 0.196 31.928 31.700 0.052 0.000 1.310 136 I N 1.169 121.767 120.570 0.046 0.000 2.194 136 I HA -0.238 3.933 4.170 0.002 0.000 0.246 136 I C 2.353 178.513 176.117 0.071 0.000 1.093 136 I CA 1.456 62.758 61.300 0.003 0.000 1.355 136 I CB -1.544 36.529 38.000 0.122 0.000 1.046 136 I HN -0.022 nan 8.210 nan 0.000 0.413 137 A N 0.606 123.539 122.820 0.188 0.000 1.917 137 A HA -0.251 4.071 4.320 0.002 0.000 0.219 137 A C 2.344 180.045 177.584 0.196 0.000 1.182 137 A CA 1.790 53.994 52.037 0.279 0.000 0.633 137 A CB -0.545 18.542 19.000 0.146 0.000 0.819 137 A HN 0.395 nan 8.150 nan 0.000 0.448 138 K N -0.541 119.901 120.400 0.069 0.000 2.148 138 K HA 0.020 4.341 4.320 0.002 0.000 0.204 138 K C 1.792 178.372 176.600 -0.033 0.000 1.050 138 K CA 1.073 57.357 56.287 -0.005 0.000 0.942 138 K CB -0.328 32.221 32.500 0.081 0.000 0.724 138 K HN 0.477 nan 8.250 nan 0.000 0.446 139 L N -0.107 121.060 121.223 -0.093 0.000 2.131 139 L HA -0.156 4.185 4.340 0.002 0.000 0.210 139 L C 2.068 178.771 176.870 -0.278 0.000 1.092 139 L CA 0.981 55.648 54.840 -0.288 0.000 0.759 139 L CB -0.363 41.227 42.059 -0.781 0.000 0.903 139 L HN 0.077 nan 8.230 nan 0.000 0.435 140 F N 0.475 120.348 119.950 -0.128 0.000 2.126 140 F HA -0.280 4.248 4.527 0.002 0.000 0.299 140 F C 2.919 178.711 175.800 -0.015 0.000 1.096 140 F CA 2.036 60.073 58.000 0.060 0.000 1.255 140 F CB -1.035 38.020 39.000 0.093 0.000 0.997 140 F HN 0.224 nan 8.300 nan 0.000 0.479 141 T N -2.842 111.746 114.554 0.056 0.000 2.777 141 T HA -0.228 4.124 4.350 0.002 0.000 0.266 141 T C 1.724 176.343 174.700 -0.134 0.000 1.040 141 T CA 1.375 63.396 62.100 -0.130 0.000 1.141 141 T CB -0.910 67.739 68.868 -0.365 0.000 0.868 141 T HN 0.228 nan 8.240 nan 0.000 0.444 142 Y N 2.292 122.606 120.300 0.022 0.000 2.519 142 Y HA 0.580 5.132 4.550 0.002 0.000 0.287 142 Y C 1.807 177.718 175.900 0.020 0.000 1.128 142 Y CA -0.870 57.230 58.100 0.001 0.000 1.282 142 Y CB -0.711 37.722 38.460 -0.045 0.000 1.027 142 Y HN 0.345 nan 8.280 nan 0.000 0.551 143 A N 0.602 123.514 122.820 0.155 0.000 2.451 143 A HA 0.104 4.425 4.320 0.002 0.000 0.266 143 A C 0.634 178.321 177.584 0.172 0.000 1.119 143 A CA -0.225 51.908 52.037 0.161 0.000 0.786 143 A CB -0.093 19.016 19.000 0.182 0.000 1.061 143 A HN 0.405 nan 8.150 nan 0.000 0.503 144 D N 0.931 121.442 120.400 0.185 0.000 2.117 144 D HA -0.061 4.580 4.640 0.002 0.000 0.197 144 D C 0.842 177.208 176.300 0.110 0.000 0.987 144 D CA 1.689 55.773 54.000 0.140 0.000 0.829 144 D CB 0.188 41.078 40.800 0.151 0.000 0.961 144 D HN 0.596 nan 8.370 nan 0.000 0.460 145 K N 0.393 120.883 120.400 0.151 0.000 2.397 145 K HA 0.510 4.831 4.320 0.002 0.000 0.253 145 K C -1.595 175.102 176.600 0.161 0.000 0.932 145 K CA -0.516 55.844 56.287 0.122 0.000 0.795 145 K CB 1.232 33.791 32.500 0.099 0.000 1.159 145 K HN -0.092 nan 8.250 nan 0.000 0.424 146 I N 2.641 123.295 120.570 0.141 0.000 2.465 146 I HA 0.258 4.429 4.170 0.002 0.000 0.291 146 I C -0.689 175.466 176.117 0.064 0.000 1.014 146 I CA -0.692 60.696 61.300 0.147 0.000 1.093 146 I CB 2.414 40.572 38.000 0.263 0.000 1.267 146 I HN 0.511 nan 8.210 nan 0.000 0.431 147 T N 5.171 119.714 114.554 -0.019 0.000 2.864 147 T HA 0.251 4.602 4.350 0.002 0.000 0.310 147 T C -0.354 174.290 174.700 -0.094 0.000 1.040 147 T CA -0.687 61.390 62.100 -0.038 0.000 0.977 147 T CB 0.869 69.713 68.868 -0.040 0.000 0.976 147 T HN 0.422 nan 8.240 nan 0.000 0.459 148 K N 5.061 125.444 120.400 -0.028 0.000 2.250 148 K HA 0.420 4.741 4.320 0.002 0.000 0.280 148 K C -0.324 176.260 176.600 -0.027 0.000 1.098 148 K CA -0.522 55.748 56.287 -0.027 0.000 0.916 148 K CB 0.222 32.747 32.500 0.041 0.000 1.209 148 K HN 0.541 nan 8.250 nan 0.000 0.461 149 L N 3.143 124.336 121.223 -0.051 0.000 2.418 149 L HA 0.299 4.640 4.340 0.002 0.000 0.265 149 L C 0.646 177.515 176.870 -0.003 0.000 1.143 149 L CA -0.542 54.283 54.840 -0.025 0.000 0.809 149 L CB 1.310 43.347 42.059 -0.037 0.000 1.124 149 L HN 0.699 nan 8.230 nan 0.000 0.456 150 T N -0.873 113.692 114.554 0.019 0.000 2.888 150 T HA 0.764 5.115 4.350 0.002 0.000 0.284 150 T C -0.129 174.607 174.700 0.059 0.000 1.017 150 T CA -0.751 61.375 62.100 0.042 0.000 1.022 150 T CB 2.083 70.981 68.868 0.049 0.000 1.013 150 T HN 0.673 nan 8.240 nan 0.000 0.465 151 A N 2.533 125.405 122.820 0.087 0.000 2.517 151 A HA 0.815 5.136 4.320 0.002 0.000 0.280 151 A C -0.210 177.436 177.584 0.104 0.000 1.353 151 A CA -0.988 51.118 52.037 0.114 0.000 0.907 151 A CB 0.328 19.434 19.000 0.177 0.000 1.495 151 A HN 0.801 nan 8.150 nan 0.000 0.506 152 I N 0.196 120.829 120.570 0.104 0.000 2.378 152 I HA 0.218 4.389 4.170 0.002 0.000 0.291 152 I C 0.122 176.291 176.117 0.088 0.000 0.992 152 I CA -0.412 60.937 61.300 0.081 0.000 1.154 152 I CB 0.702 38.734 38.000 0.053 0.000 1.315 152 I HN 0.650 nan 8.210 nan 0.000 0.448 153 C N 6.361 125.719 119.300 0.097 0.000 2.638 153 C HA 0.022 4.483 4.460 0.002 0.000 0.410 153 C C 2.038 177.056 174.990 0.047 0.000 1.404 153 C CA -0.038 59.043 59.018 0.105 0.000 1.651 153 C CB -0.994 26.835 27.740 0.148 0.000 2.495 153 C HN 0.918 nan 8.230 nan 0.000 0.606 154 N N 2.769 121.489 118.700 0.033 0.000 2.364 154 N HA -0.093 4.648 4.740 0.002 0.000 0.183 154 N C 1.647 177.125 175.510 -0.054 0.000 1.022 154 N CA 1.645 54.685 53.050 -0.017 0.000 0.883 154 N CB 0.102 38.578 38.487 -0.018 0.000 0.965 154 N HN 0.809 nan 8.380 nan 0.000 0.438 155 E N -0.946 119.194 120.200 -0.100 0.000 2.079 155 E HA 0.031 4.382 4.350 0.002 0.000 0.191 155 E C 1.852 178.340 176.600 -0.186 0.000 0.961 155 E CA 1.161 57.422 56.400 -0.233 0.000 0.823 155 E CB -0.246 29.105 29.700 -0.582 0.000 0.789 155 E HN 0.621 nan 8.360 nan 0.000 0.459 156 C N -2.096 117.135 119.300 -0.114 0.000 3.403 156 C HA 0.666 5.128 4.460 0.002 0.000 0.317 156 C C 1.711 176.730 174.990 0.048 0.000 1.346 156 C CA 0.465 59.490 59.018 0.012 0.000 1.743 156 C CB 0.450 28.292 27.740 0.171 0.000 2.308 156 C HN 0.489 nan 8.230 nan 0.000 0.675 157 G N 1.182 110.009 108.800 0.046 0.000 2.195 157 G HA2 0.072 4.033 3.960 0.002 0.000 0.246 157 G HA3 0.072 4.033 3.960 0.002 0.000 0.246 157 G C 0.464 175.403 174.900 0.064 0.000 0.984 157 G CA 0.329 45.456 45.100 0.046 0.000 0.633 157 G HN 1.480 nan 8.290 nan 0.000 0.525 158 A N 0.167 123.040 122.820 0.089 0.000 2.387 158 A HA 0.545 4.866 4.320 0.002 0.000 0.251 158 A C 0.583 178.223 177.584 0.093 0.000 1.113 158 A CA 0.461 52.552 52.037 0.091 0.000 0.794 158 A CB 0.111 19.178 19.000 0.112 0.000 1.069 158 A HN 0.562 nan 8.150 nan 0.000 0.506 159 E N -0.063 120.188 120.200 0.084 0.000 2.480 159 E HA 0.301 4.652 4.350 0.002 0.000 0.258 159 E C 0.050 176.718 176.600 0.113 0.000 0.984 159 E CA 0.262 56.714 56.400 0.086 0.000 0.930 159 E CB 0.418 30.160 29.700 0.070 0.000 0.936 159 E HN 0.662 nan 8.360 nan 0.000 0.466 160 A N 2.818 125.710 122.820 0.121 0.000 2.290 160 A HA 0.322 4.643 4.320 0.002 0.000 0.310 160 A C 0.804 178.478 177.584 0.150 0.000 1.202 160 A CA -0.500 51.631 52.037 0.157 0.000 0.837 160 A CB 0.628 19.729 19.000 0.168 0.000 1.139 160 A HN 0.715 nan 8.150 nan 0.000 0.509 161 T N -1.026 113.650 114.554 0.204 0.000 2.975 161 T HA 0.306 4.657 4.350 0.002 0.000 0.261 161 T C 0.220 174.951 174.700 0.051 0.000 0.984 161 T CA 0.382 62.571 62.100 0.149 0.000 0.911 161 T CB -0.212 68.774 68.868 0.197 0.000 1.127 161 T HN 0.652 nan 8.240 nan 0.000 0.514 162 H N 0.744 119.832 119.070 0.030 0.000 2.747 162 H HA 0.753 5.309 4.556 0.001 0.000 0.371 162 H C -0.855 174.528 175.328 0.092 0.000 1.161 162 H CA -0.633 55.392 56.048 -0.039 0.000 1.167 162 H CB 2.007 31.644 29.762 -0.208 0.000 1.732 162 H HN 0.022 nan 8.280 nan 0.000 0.544 163 S N 1.811 117.637 115.700 0.210 0.000 2.462 163 S HA 0.382 4.853 4.470 0.002 0.000 0.294 163 S C -0.821 174.078 174.600 0.499 0.000 1.144 163 S CA -0.624 57.765 58.200 0.315 0.000 1.088 163 S CB 0.707 64.031 63.200 0.206 0.000 1.009 163 S HN 0.350 nan 8.310 nan 0.000 0.484 164 L N 3.689 125.213 121.223 0.502 0.000 2.322 164 L HA 0.567 4.909 4.340 0.002 0.000 0.281 164 L C -0.170 176.896 176.870 0.327 0.000 1.014 164 L CA -0.405 54.686 54.840 0.419 0.000 0.815 164 L CB 1.208 43.418 42.059 0.252 0.000 1.247 164 L HN 0.608 nan 8.230 nan 0.000 0.421 165 R N 4.566 125.198 120.500 0.219 0.000 2.393 165 R HA 0.542 4.883 4.340 0.002 0.000 0.310 165 R C -1.153 175.074 176.300 -0.120 0.000 0.968 165 R CA -0.611 55.446 56.100 -0.072 0.000 0.867 165 R CB 0.896 31.043 30.300 -0.255 0.000 1.124 165 R HN 0.656 nan 8.270 nan 0.000 0.450 166 K N 4.546 124.864 120.400 -0.137 0.000 2.378 166 K HA 0.435 4.756 4.320 0.002 0.000 0.252 166 K C -1.067 175.508 176.600 -0.041 0.000 0.931 166 K CA -0.874 55.352 56.287 -0.102 0.000 0.794 166 K CB 2.140 34.576 32.500 -0.107 0.000 1.181 166 K HN 0.359 nan 8.250 nan 0.000 0.425 167 I N 1.411 121.960 120.570 -0.035 0.000 2.418 167 I HA 0.094 4.265 4.170 0.002 0.000 0.287 167 I C -0.159 175.969 176.117 0.019 0.000 1.008 167 I CA -0.136 61.166 61.300 0.004 0.000 1.104 167 I CB 1.593 39.544 38.000 -0.082 0.000 1.264 167 I HN 0.714 nan 8.210 nan 0.000 0.438 168 D N 5.111 125.536 120.400 0.042 0.000 2.751 168 D HA -0.189 4.452 4.640 0.002 0.000 0.233 168 D C 1.250 177.565 176.300 0.025 0.000 1.149 168 D CA 1.660 55.678 54.000 0.029 0.000 0.682 168 D CB -0.664 40.150 40.800 0.023 0.000 1.068 168 D HN 1.170 nan 8.370 nan 0.000 0.429 169 G N -0.803 108.011 108.800 0.022 0.000 2.320 169 G HA2 -0.376 3.585 3.960 0.002 0.000 0.242 169 G HA3 -0.376 3.585 3.960 0.002 0.000 0.242 169 G C 0.437 175.373 174.900 0.060 0.000 1.033 169 G CA 0.450 45.567 45.100 0.028 0.000 0.620 169 G HN 0.534 nan 8.290 nan 0.000 0.517 170 K N 1.580 122.017 120.400 0.063 0.000 2.249 170 K HA 0.380 4.701 4.320 0.002 0.000 0.280 170 K C 0.338 177.012 176.600 0.122 0.000 1.033 170 K CA -0.631 55.724 56.287 0.114 0.000 0.946 170 K CB 0.360 32.902 32.500 0.070 0.000 1.005 170 K HN 0.493 nan 8.250 nan 0.000 0.469 171 H N 1.024 120.097 119.070 0.005 0.000 3.001 171 H HA -0.039 4.518 4.556 0.002 0.000 0.334 171 H C 0.285 175.622 175.328 0.015 0.000 1.034 171 H CA -0.333 55.720 56.048 0.010 0.000 1.420 171 H CB 0.615 30.379 29.762 0.004 0.000 1.405 171 H HN 0.654 nan 8.280 nan 0.000 0.593 172 A N 3.867 126.743 122.820 0.094 0.000 2.511 172 A HA -0.043 4.278 4.320 0.002 0.000 0.242 172 A C 0.384 178.087 177.584 0.198 0.000 1.069 172 A CA -0.277 51.788 52.037 0.047 0.000 0.763 172 A CB -0.067 18.841 19.000 -0.152 0.000 1.001 172 A HN 0.839 nan 8.150 nan 0.000 0.498 173 D N 0.669 121.161 120.400 0.153 0.000 2.399 173 D HA 0.086 4.727 4.640 0.002 0.000 0.241 173 D C 0.968 177.461 176.300 0.321 0.000 1.133 173 D CA 0.195 54.312 54.000 0.196 0.000 0.890 173 D CB 0.216 41.092 40.800 0.126 0.000 1.201 173 D HN 0.545 nan 8.370 nan 0.000 0.432 174 Y N 2.856 123.241 120.300 0.141 0.000 2.181 174 Y HA -0.256 4.295 4.550 0.002 0.000 0.284 174 Y C 1.176 177.148 175.900 0.119 0.000 1.179 174 Y CA 1.953 60.097 58.100 0.073 0.000 1.179 174 Y CB -0.162 38.289 38.460 -0.015 0.000 0.973 174 Y HN 0.531 nan 8.280 nan 0.000 0.519 175 N N 0.145 118.967 118.700 0.203 0.000 2.370 175 N HA -0.015 4.726 4.740 0.002 0.000 0.198 175 N C -0.597 174.974 175.510 0.100 0.000 1.156 175 N CA -0.085 53.036 53.050 0.120 0.000 0.839 175 N CB 0.065 38.641 38.487 0.149 0.000 0.989 175 N HN 0.239 nan 8.380 nan 0.000 0.468 176 D N 0.963 121.459 120.400 0.160 0.000 2.360 176 D HA 0.030 4.671 4.640 0.002 0.000 0.242 176 D C -0.055 176.296 176.300 0.084 0.000 1.184 176 D CA 0.165 54.196 54.000 0.052 0.000 0.930 176 D CB 0.488 41.214 40.800 -0.123 0.000 1.161 176 D HN 0.034 nan 8.370 nan 0.000 0.447 177 D N 0.480 120.858 120.400 -0.037 0.000 2.455 177 D HA 0.016 4.657 4.640 0.002 0.000 0.241 177 D C 1.421 177.750 176.300 0.048 0.000 1.138 177 D CA 0.029 54.028 54.000 -0.002 0.000 0.877 177 D CB 0.808 41.583 40.800 -0.043 0.000 1.187 177 D HN 0.277 nan 8.370 nan 0.000 0.451 178 I N 1.159 121.818 120.570 0.148 0.000 2.193 178 I HA -0.161 4.010 4.170 0.002 0.000 0.240 178 I C 0.862 177.085 176.117 0.176 0.000 1.084 178 I CA 0.750 62.173 61.300 0.204 0.000 1.365 178 I CB 0.132 38.152 38.000 0.033 0.000 1.064 178 I HN 0.123 nan 8.210 nan 0.000 0.410 179 V N 2.441 122.469 119.914 0.189 0.000 2.439 179 V HA 0.093 4.214 4.120 0.002 0.000 0.271 179 V C 0.012 176.188 176.094 0.137 0.000 1.040 179 V CA 0.082 62.542 62.300 0.267 0.000 1.002 179 V CB 0.423 32.378 31.823 0.220 0.000 1.000 179 V HN 0.240 nan 8.190 nan 0.000 0.477 180 K N 5.654 126.173 120.400 0.197 0.000 2.729 180 K HA 0.381 4.702 4.320 0.002 0.000 0.269 180 K C -1.059 175.704 176.600 0.271 0.000 1.065 180 K CA -0.617 55.729 56.287 0.099 0.000 1.000 180 K CB 0.776 33.220 32.500 -0.095 0.000 1.283 180 K HN 0.437 nan 8.250 nan 0.000 0.491 181 I N 2.779 123.470 120.570 0.202 0.000 2.634 181 I HA 0.509 4.680 4.170 0.002 0.000 0.284 181 I C 0.996 177.351 176.117 0.397 0.000 1.124 181 I CA 0.438 61.884 61.300 0.244 0.000 1.417 181 I CB 0.474 38.528 38.000 0.091 0.000 1.396 181 I HN 0.864 nan 8.210 nan 0.000 0.571 182 G N 4.215 113.266 108.800 0.418 0.000 2.337 182 G HA2 0.308 4.269 3.960 0.002 0.000 0.298 182 G HA3 0.308 4.269 3.960 0.002 0.000 0.298 182 G C -1.057 174.081 174.900 0.397 0.000 1.335 182 G CA -0.074 45.292 45.100 0.443 0.000 0.875 182 G HN 0.762 nan 8.290 nan 0.000 0.579 183 C N -1.707 117.769 119.300 0.293 0.000 3.291 183 C HA 0.551 5.012 4.460 0.002 0.000 0.090 183 C C 2.041 177.286 174.990 0.424 0.000 2.386 183 C CA 0.430 59.648 59.018 0.334 0.000 1.853 183 C CB 0.179 28.055 27.740 0.227 0.000 3.025 183 C HN 0.826 nan 8.230 nan 0.000 0.383 184 Q N 0.594 120.567 119.800 0.289 0.000 2.436 184 Q HA -0.108 4.233 4.340 0.002 0.000 0.209 184 Q C 1.909 177.899 176.000 -0.016 0.000 0.965 184 Q CA 1.176 57.069 55.803 0.151 0.000 0.910 184 Q CB -0.104 28.622 28.738 -0.019 0.000 0.980 184 Q HN 0.719 nan 8.270 nan 0.000 0.491 185 E N -0.119 119.972 120.200 -0.181 0.000 2.204 185 E HA -0.171 4.180 4.350 0.002 0.000 0.194 185 E C 0.809 177.139 176.600 -0.449 0.000 0.989 185 E CA 1.199 57.348 56.400 -0.418 0.000 0.824 185 E CB -0.062 29.221 29.700 -0.696 0.000 0.756 185 E HN 0.353 nan 8.360 nan 0.000 0.477 186 F N -0.853 119.071 119.950 -0.043 0.000 2.711 186 F HA 0.306 4.834 4.527 0.002 0.000 0.296 186 F C 0.403 176.004 175.800 -0.331 0.000 1.096 186 F CA -0.463 57.365 58.000 -0.286 0.000 1.280 186 F CB 0.023 38.691 39.000 -0.554 0.000 1.060 186 F HN -0.189 nan 8.300 nan 0.000 0.608 187 Y N 0.240 120.713 120.300 0.288 0.000 2.468 187 Y HA 0.573 5.124 4.550 0.002 0.000 0.342 187 Y C 0.317 176.452 175.900 0.391 0.000 1.021 187 Y CA -1.487 56.814 58.100 0.335 0.000 1.079 187 Y CB 1.903 40.576 38.460 0.355 0.000 1.226 187 Y HN -0.129 nan 8.280 nan 0.000 0.460 188 S N 0.651 116.672 115.700 0.536 0.000 2.588 188 S HA 0.930 5.401 4.470 0.002 0.000 0.275 188 S C -1.200 173.674 174.600 0.457 0.000 1.130 188 S CA -1.058 57.379 58.200 0.395 0.000 0.855 188 S CB 1.655 64.933 63.200 0.131 0.000 1.116 188 S HN 0.887 nan 8.310 nan 0.000 0.472 189 A N 0.999 124.064 122.820 0.407 0.000 2.301 189 A HA 0.833 5.154 4.320 0.002 0.000 0.312 189 A C 0.059 177.789 177.584 0.244 0.000 1.182 189 A CA -0.523 51.723 52.037 0.348 0.000 0.826 189 A CB 0.287 19.503 19.000 0.361 0.000 1.134 189 A HN 1.938 nan 8.150 nan 0.000 0.501 190 V N -0.238 119.836 119.914 0.265 0.000 3.114 190 V HA 0.687 4.808 4.120 0.002 0.000 0.308 190 V C 0.356 176.600 176.094 0.251 0.000 1.168 190 V CA -0.892 61.557 62.300 0.250 0.000 1.015 190 V CB 0.460 32.451 31.823 0.280 0.000 1.050 190 V HN 1.546 nan 8.190 nan 0.000 0.433 191 C N 1.872 121.316 119.300 0.241 0.000 2.633 191 C HA 0.514 4.975 4.460 0.002 0.000 0.345 191 C C 2.026 177.062 174.990 0.077 0.000 1.384 191 C CA 0.188 59.323 59.018 0.195 0.000 2.418 191 C CB 0.256 28.117 27.740 0.202 0.000 2.425 191 C HN 1.208 nan 8.230 nan 0.000 0.705 192 R N -0.165 120.335 120.500 -0.001 0.000 2.096 192 R HA -0.212 4.129 4.340 0.002 0.000 0.240 192 R C 2.304 178.546 176.300 -0.097 0.000 1.139 192 R CA 2.552 58.530 56.100 -0.203 0.000 0.952 192 R CB -0.832 29.452 30.300 -0.027 0.000 0.854 192 R HN 0.994 nan 8.270 nan 0.000 0.436 193 H N -0.685 118.303 119.070 -0.137 0.000 2.456 193 H HA -0.099 4.459 4.556 0.002 0.000 0.296 193 H C 0.809 175.973 175.328 -0.274 0.000 1.079 193 H CA 2.176 58.087 56.048 -0.229 0.000 1.322 193 H CB 0.006 29.566 29.762 -0.337 0.000 1.388 193 H HN 0.445 nan 8.280 nan 0.000 0.538 194 H N -2.058 117.010 119.070 -0.005 0.000 2.549 194 H HA 0.124 4.681 4.556 0.002 0.000 0.279 194 H C -0.230 175.137 175.328 0.065 0.000 1.018 194 H CA 0.028 56.071 56.048 -0.008 0.000 1.175 194 H CB 0.168 29.974 29.762 0.072 0.000 1.485 194 H HN 0.312 nan 8.280 nan 0.000 0.543 195 H N 1.350 120.417 119.070 -0.004 0.000 2.640 195 H HA 0.289 4.847 4.556 0.002 0.000 0.297 195 H C -0.522 174.820 175.328 0.024 0.000 1.073 195 H CA -0.566 55.489 56.048 0.012 0.000 1.305 195 H CB 0.297 29.954 29.762 -0.174 0.000 1.404 195 H HN -0.083 nan 8.280 nan 0.000 0.459 196 K N 4.872 125.172 120.400 -0.168 0.000 2.426 196 K HA 0.336 4.658 4.320 0.002 0.000 0.254 196 K C -1.599 174.936 176.600 -0.108 0.000 0.936 196 K CA -0.891 55.330 56.287 -0.110 0.000 0.801 196 K CB 1.761 34.193 32.500 -0.113 0.000 1.139 196 K HN 0.414 nan 8.250 nan 0.000 0.424 197 V N 5.760 125.635 119.914 -0.065 0.000 2.350 197 V HA 0.308 4.429 4.120 0.002 0.000 0.285 197 V C -2.258 173.865 176.094 0.048 0.000 1.014 197 V CA -2.191 60.129 62.300 0.033 0.000 0.831 197 V CB 1.336 33.222 31.823 0.105 0.000 1.000 197 V HN 0.603 nan 8.190 nan 0.000 0.433 198 P HA 0.140 nan 4.420 nan 0.000 0.265 198 P C 0.425 177.767 177.300 0.070 0.000 1.193 198 P CA 0.367 63.494 63.100 0.045 0.000 0.765 198 P CB 0.191 31.924 31.700 0.054 0.000 0.823 199 N N -0.356 118.357 118.700 0.021 0.000 2.741 199 N HA -0.213 4.528 4.740 0.002 0.000 0.250 199 N C 0.122 175.535 175.510 -0.161 0.000 1.115 199 N CA 0.723 53.764 53.050 -0.015 0.000 0.724 199 N CB -1.190 37.320 38.487 0.040 0.000 1.090 199 N HN 0.575 nan 8.380 nan 0.000 0.558 200 R N 1.646 122.018 120.500 -0.214 0.000 2.458 200 R HA 0.113 4.455 4.340 0.002 0.000 0.303 200 R C -2.095 173.835 176.300 -0.617 0.000 1.013 200 R CA -0.475 55.314 56.100 -0.519 0.000 1.026 200 R CB 0.467 30.575 30.300 -0.321 0.000 0.948 200 R HN -0.004 nan 8.270 nan 0.000 0.417 201 P HA 0.130 nan 4.420 nan 0.000 0.281 201 P C -1.517 175.465 177.300 -0.529 0.000 1.249 201 P CA -0.282 62.534 63.100 -0.473 0.000 0.810 201 P CB 0.616 32.081 31.700 -0.393 0.000 1.008 202 Y N 0.362 120.599 120.300 -0.106 0.000 2.328 202 Y HA 0.263 4.814 4.550 0.002 0.000 0.337 202 Y C 1.547 177.417 175.900 -0.050 0.000 0.966 202 Y CA -0.463 57.599 58.100 -0.063 0.000 1.136 202 Y CB 1.542 39.981 38.460 -0.034 0.000 1.170 202 Y HN 0.126 nan 8.280 nan 0.000 0.470 203 L N 1.552 122.818 121.223 0.072 0.000 2.209 203 L HA 0.019 4.360 4.340 0.002 0.000 0.207 203 L C 0.052 176.949 176.870 0.045 0.000 1.094 203 L CA 0.509 55.370 54.840 0.036 0.000 0.790 203 L CB -0.135 41.929 42.059 0.008 0.000 0.932 203 L HN 0.551 nan 8.230 nan 0.000 0.447 204 N N -0.064 118.673 118.700 0.062 0.000 2.455 204 N HA 0.058 4.799 4.740 0.002 0.000 0.280 204 N C 1.050 176.581 175.510 0.034 0.000 1.055 204 N CA 0.139 53.209 53.050 0.034 0.000 0.961 204 N CB 1.581 40.077 38.487 0.015 0.000 1.121 204 N HN -0.025 nan 8.380 nan 0.000 0.476 205 S N 0.876 116.585 115.700 0.014 0.000 2.474 205 S HA -0.160 4.311 4.470 0.002 0.000 0.235 205 S C 1.015 175.614 174.600 -0.002 0.000 0.997 205 S CA 0.586 58.791 58.200 0.009 0.000 0.949 205 S CB -0.266 62.936 63.200 0.003 0.000 0.766 205 S HN 0.700 nan 8.310 nan 0.000 0.517 206 N N 0.726 119.422 118.700 -0.006 0.000 2.230 206 N HA 0.215 4.956 4.740 0.002 0.000 0.202 206 N C 0.834 176.350 175.510 0.010 0.000 1.119 206 N CA 0.250 53.297 53.050 -0.004 0.000 0.851 206 N CB -0.274 38.205 38.487 -0.014 0.000 0.990 206 N HN 0.276 nan 8.380 nan 0.000 0.497 207 S N 1.262 116.953 115.700 -0.015 0.000 2.357 207 S HA -0.029 4.442 4.470 0.002 0.000 0.221 207 S C 1.524 176.049 174.600 -0.125 0.000 1.031 207 S CA 0.846 59.026 58.200 -0.033 0.000 0.982 207 S CB -0.030 63.178 63.200 0.012 0.000 0.853 207 S HN 0.450 nan 8.310 nan 0.000 0.458 208 E N 0.763 120.809 120.200 -0.257 0.000 2.152 208 E HA -0.145 4.206 4.350 0.002 0.000 0.192 208 E C 2.130 178.681 176.600 -0.083 0.000 0.983 208 E CA 0.673 56.900 56.400 -0.287 0.000 0.818 208 E CB -0.071 29.455 29.700 -0.290 0.000 0.758 208 E HN 0.563 nan 8.360 nan 0.000 0.467 209 E N 0.491 120.681 120.200 -0.016 0.000 2.058 209 E HA -0.235 4.116 4.350 0.002 0.000 0.194 209 E C 1.851 178.526 176.600 0.124 0.000 0.997 209 E CA 1.031 57.458 56.400 0.045 0.000 0.801 209 E CB -0.138 29.583 29.700 0.036 0.000 0.746 209 E HN 0.216 nan 8.360 nan 0.000 0.450 210 F N 1.081 121.032 119.950 0.000 0.000 2.146 210 F HA -0.102 4.425 4.527 0.001 0.000 0.298 210 F C 1.976 177.874 175.800 0.163 0.000 1.096 210 F CA 1.352 59.396 58.000 0.073 0.000 1.275 210 F CB -0.119 38.879 39.000 -0.003 0.000 1.008 210 F HN 0.006 nan 8.300 nan 0.000 0.480 211 I N 0.396 121.028 120.570 0.103 0.000 2.163 211 I HA -0.335 3.836 4.170 0.002 0.000 0.243 211 I C 2.439 178.554 176.117 -0.004 0.000 1.085 211 I CA 1.536 62.848 61.300 0.021 0.000 1.347 211 I CB -0.540 37.462 38.000 0.004 0.000 1.044 211 I HN 0.073 nan 8.210 nan 0.000 0.408 212 K N 0.187 120.591 120.400 0.006 0.000 2.057 212 K HA -0.217 4.105 4.320 0.002 0.000 0.207 212 K C 2.182 178.786 176.600 0.007 0.000 1.049 212 K CA 1.709 57.999 56.287 0.004 0.000 0.931 212 K CB -0.391 32.115 32.500 0.010 0.000 0.714 212 K HN 0.196 nan 8.250 nan 0.000 0.440 213 F N 0.792 120.678 119.950 -0.107 0.000 2.095 213 F HA -0.245 4.283 4.527 0.001 0.000 0.298 213 F C 2.048 177.746 175.800 -0.170 0.000 1.104 213 F CA 1.442 59.368 58.000 -0.124 0.000 1.232 213 F CB -0.369 38.566 39.000 -0.107 0.000 0.987 213 F HN -0.081 nan 8.300 nan 0.000 0.475 214 F N 1.138 120.892 119.950 -0.326 0.000 2.259 214 F HA -0.067 4.461 4.527 0.001 0.000 0.298 214 F C 2.497 178.118 175.800 -0.297 0.000 1.088 214 F CA 1.598 59.352 58.000 -0.410 0.000 1.358 214 F CB -0.533 38.152 39.000 -0.525 0.000 1.040 214 F HN -0.094 nan 8.300 nan 0.000 0.505 215 K N 0.426 120.779 120.400 -0.079 0.000 2.059 215 K HA -0.208 4.113 4.320 0.002 0.000 0.212 215 K C 0.187 176.680 176.600 -0.179 0.000 1.050 215 K CA 1.258 57.495 56.287 -0.083 0.000 0.927 215 K CB -0.341 32.131 32.500 -0.046 0.000 0.714 215 K HN 0.157 nan 8.250 nan 0.000 0.447 216 N N 2.431 120.979 118.700 -0.253 0.000 2.452 216 N HA -0.004 4.737 4.740 0.002 0.000 0.266 216 N C -0.519 174.780 175.510 -0.351 0.000 1.209 216 N CA 0.651 53.536 53.050 -0.275 0.000 0.929 216 N CB 1.222 39.536 38.487 -0.287 0.000 1.063 216 N HN 0.167 nan 8.380 nan 0.000 0.472 217 K N 0.000 120.245 120.400 -0.258 0.000 2.780 217 K HA 0.000 4.321 4.320 0.002 0.000 0.191 217 K CA 0.000 56.134 56.287 -0.255 0.000 0.838 217 K CB 0.000 32.390 32.500 -0.183 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543