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 1g3n_1_B DATA FIRST_RESID 6 DATA SEQUENCE GNELASAAAR GDLEQLTSLL QNNVNVNAQN GFGRTALQVM KLGNPEIARR DATA SEQUENCE LLLRGANPDL KDRTGFAVIH DAARAGFLDT LQTLLEFQAD VNIEDNEGNL DATA SEQUENCE PLHLAAKEGH LRVVEFLVKH TASNVGHRNH KGDTACDLAR LYGRNEVVSL DATA SEQUENCE MQANG 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.903 174.900 0.005 0.000 0.946 6 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 7 N N -0.371 118.329 118.700 0.001 0.000 2.207 7 N HA 0.049 4.789 4.740 0.000 0.000 0.182 7 N C 1.734 177.255 175.510 0.019 0.000 1.020 7 N CA 1.302 54.359 53.050 0.011 0.000 0.858 7 N CB 0.135 38.619 38.487 -0.006 0.000 0.991 7 N HN 0.460 nan 8.380 nan 0.000 0.427 8 E N 0.464 120.670 120.200 0.009 0.000 2.150 8 E HA -0.054 4.296 4.350 0.000 0.000 0.193 8 E C 1.653 178.256 176.600 0.006 0.000 0.985 8 E CA 0.414 56.819 56.400 0.008 0.000 0.814 8 E CB -0.191 29.511 29.700 0.002 0.000 0.752 8 E HN 0.233 nan 8.360 nan 0.000 0.466 9 L N 0.003 121.228 121.223 0.003 0.000 2.056 9 L HA 0.004 4.344 4.340 0.000 0.000 0.207 9 L C 2.119 178.990 176.870 0.001 0.000 1.078 9 L CA 2.081 56.920 54.840 -0.002 0.000 0.749 9 L CB -0.842 41.215 42.059 -0.005 0.000 0.901 9 L HN 0.164 nan 8.230 nan 0.000 0.433 10 A N -1.709 121.120 122.820 0.014 0.000 1.902 10 A HA -0.208 4.112 4.320 0.000 0.000 0.217 10 A C 2.522 180.120 177.584 0.024 0.000 1.181 10 A CA 1.872 53.924 52.037 0.025 0.000 0.623 10 A CB -1.074 17.959 19.000 0.053 0.000 0.818 10 A HN 0.499 nan 8.150 nan 0.000 0.443 11 S N -0.686 115.033 115.700 0.030 0.000 2.383 11 S HA 0.043 4.513 4.470 0.000 0.000 0.227 11 S C 2.132 176.734 174.600 0.004 0.000 1.026 11 S CA 1.331 59.547 58.200 0.026 0.000 0.981 11 S CB -0.403 62.819 63.200 0.036 0.000 0.818 11 S HN 0.757 nan 8.310 nan 0.000 0.472 12 A N 1.168 123.987 122.820 -0.002 0.000 1.930 12 A HA 0.241 4.561 4.320 0.000 0.000 0.217 12 A C 2.399 179.969 177.584 -0.024 0.000 1.175 12 A CA 1.689 53.718 52.037 -0.014 0.000 0.627 12 A CB -1.211 17.781 19.000 -0.014 0.000 0.815 12 A HN 0.674 nan 8.150 nan 0.000 0.443 13 A N -0.083 122.723 122.820 -0.024 0.000 1.898 13 A HA 0.197 4.517 4.320 0.000 0.000 0.216 13 A C 2.507 180.065 177.584 -0.043 0.000 1.181 13 A CA 1.996 54.011 52.037 -0.038 0.000 0.620 13 A CB -1.014 17.965 19.000 -0.034 0.000 0.819 13 A HN 0.987 nan 8.150 nan 0.000 0.442 14 A N 0.996 123.799 122.820 -0.029 0.000 1.858 14 A HA -0.188 4.132 4.320 0.000 0.000 0.216 14 A C 2.154 179.713 177.584 -0.041 0.000 1.190 14 A CA 1.734 53.750 52.037 -0.035 0.000 0.617 14 A CB -0.552 18.435 19.000 -0.021 0.000 0.827 14 A HN 0.686 nan 8.150 nan 0.000 0.443 15 R N -0.832 119.649 120.500 -0.032 0.000 2.323 15 R HA 0.283 4.623 4.340 0.000 0.000 0.198 15 R C 1.029 177.302 176.300 -0.044 0.000 0.988 15 R CA 0.614 56.693 56.100 -0.034 0.000 1.041 15 R CB -0.776 29.510 30.300 -0.023 0.000 0.926 15 R HN 0.852 nan 8.270 nan 0.000 0.476 16 G N 1.892 110.661 108.800 -0.052 0.000 2.314 16 G HA2 -0.260 3.700 3.960 0.000 0.000 0.292 16 G HA3 -0.260 3.700 3.960 0.000 0.000 0.292 16 G C -0.776 174.094 174.900 -0.051 0.000 1.059 16 G CA 0.354 45.416 45.100 -0.063 0.000 0.982 16 G HN 0.508 nan 8.290 nan 0.000 0.505 17 D N 0.099 120.475 120.400 -0.040 0.000 2.494 17 D HA 0.315 4.955 4.640 0.000 0.000 0.217 17 D C 1.633 177.912 176.300 -0.034 0.000 1.153 17 D CA -0.687 53.293 54.000 -0.032 0.000 0.954 17 D CB 0.500 41.286 40.800 -0.024 0.000 1.034 17 D HN 0.136 nan 8.370 nan 0.000 0.518 18 L N 3.869 125.069 121.223 -0.038 0.000 2.042 18 L HA -0.124 4.216 4.340 0.000 0.000 0.210 18 L C 2.007 178.859 176.870 -0.030 0.000 1.076 18 L CA 1.793 56.610 54.840 -0.039 0.000 0.749 18 L CB -0.382 41.653 42.059 -0.040 0.000 0.893 18 L HN 0.383 nan 8.230 nan 0.000 0.432 19 E N -0.197 119.987 120.200 -0.025 0.000 2.026 19 E HA -0.355 3.995 4.350 0.000 0.000 0.206 19 E C 2.146 178.735 176.600 -0.018 0.000 1.028 19 E CA 2.131 58.519 56.400 -0.020 0.000 0.845 19 E CB -0.453 29.237 29.700 -0.018 0.000 0.772 19 E HN 0.667 nan 8.360 nan 0.000 0.462 20 Q N 0.710 120.499 119.800 -0.018 0.000 2.112 20 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 20 Q C 2.451 178.441 176.000 -0.017 0.000 0.987 20 Q CA 2.044 57.838 55.803 -0.015 0.000 0.858 20 Q CB -0.821 27.909 28.738 -0.014 0.000 0.905 20 Q HN 0.368 nan 8.270 nan 0.000 0.420 21 L N -0.093 121.117 121.223 -0.021 0.000 2.012 21 L HA -0.177 4.164 4.340 0.000 0.000 0.210 21 L C 2.026 178.882 176.870 -0.023 0.000 1.073 21 L CA 2.534 57.360 54.840 -0.024 0.000 0.748 21 L CB -0.912 41.127 42.059 -0.033 0.000 0.891 21 L HN 0.306 nan 8.230 nan 0.000 0.431 22 T N -0.913 113.627 114.554 -0.023 0.000 2.833 22 T HA -0.123 4.227 4.350 0.000 0.000 0.269 22 T C 1.922 176.613 174.700 -0.015 0.000 1.054 22 T CA 1.348 63.436 62.100 -0.021 0.000 1.135 22 T CB -0.290 68.566 68.868 -0.020 0.000 0.869 22 T HN 0.448 nan 8.240 nan 0.000 0.466 23 S N 1.918 117.610 115.700 -0.013 0.000 2.349 23 S HA -0.010 4.460 4.470 0.000 0.000 0.216 23 S C 2.076 176.670 174.600 -0.010 0.000 1.033 23 S CA 1.003 59.197 58.200 -0.010 0.000 1.021 23 S CB -0.736 62.459 63.200 -0.009 0.000 0.968 23 S HN 0.367 nan 8.310 nan 0.000 0.426 24 L N 1.130 122.347 121.223 -0.010 0.000 2.103 24 L HA -0.180 4.160 4.340 0.000 0.000 0.215 24 L C 2.031 178.895 176.870 -0.010 0.000 1.080 24 L CA 1.144 55.978 54.840 -0.010 0.000 0.764 24 L CB -0.688 41.365 42.059 -0.010 0.000 0.890 24 L HN 0.295 nan 8.230 nan 0.000 0.435 25 L N -0.814 120.401 121.223 -0.013 0.000 2.599 25 L HA -0.088 4.252 4.340 0.000 0.000 0.230 25 L C 1.992 178.856 176.870 -0.009 0.000 1.141 25 L CA 0.408 55.240 54.840 -0.013 0.000 0.877 25 L CB -0.116 41.931 42.059 -0.020 0.000 1.009 25 L HN 0.388 nan 8.230 nan 0.000 0.447 26 Q N -0.743 119.052 119.800 -0.007 0.000 2.356 26 Q HA 0.073 4.413 4.340 0.000 0.000 0.205 26 Q C 0.699 176.697 176.000 -0.004 0.000 0.901 26 Q CA 0.057 55.858 55.803 -0.005 0.000 0.938 26 Q CB 0.498 29.233 28.738 -0.005 0.000 1.081 26 Q HN 0.412 nan 8.270 nan 0.000 0.517 27 N N 1.606 120.303 118.700 -0.004 0.000 2.322 27 N HA 0.023 4.763 4.740 0.000 0.000 0.216 27 N C -0.620 174.888 175.510 -0.003 0.000 1.144 27 N CA 0.099 53.147 53.050 -0.003 0.000 0.830 27 N CB 0.206 38.691 38.487 -0.004 0.000 1.034 27 N HN 0.134 nan 8.380 nan 0.000 0.484 28 N N 0.593 119.291 118.700 -0.002 0.000 2.686 28 N HA -0.169 4.571 4.740 0.000 0.000 0.261 28 N C -0.294 175.215 175.510 -0.001 0.000 1.001 28 N CA 0.423 53.472 53.050 -0.001 0.000 0.764 28 N CB -1.071 37.417 38.487 0.000 0.000 0.898 28 N HN 0.177 nan 8.380 nan 0.000 0.544 29 V N 0.387 120.299 119.914 -0.003 0.000 3.336 29 V HA 0.289 4.409 4.120 0.000 0.000 0.314 29 V C 0.716 176.809 176.094 -0.002 0.000 1.088 29 V CA -0.870 61.428 62.300 -0.003 0.000 1.033 29 V CB 1.819 33.640 31.823 -0.005 0.000 1.181 29 V HN 0.454 nan 8.190 nan 0.000 0.449 30 N N 1.261 119.960 118.700 -0.002 0.000 2.500 30 N HA 0.209 4.949 4.740 0.000 0.000 0.236 30 N C 0.903 176.412 175.510 -0.002 0.000 1.022 30 N CA 0.050 53.099 53.050 -0.001 0.000 0.935 30 N CB 1.468 39.955 38.487 0.001 0.000 1.147 30 N HN 0.675 nan 8.380 nan 0.000 0.512 31 V N 1.682 121.594 119.914 -0.004 0.000 2.568 31 V HA -0.162 3.958 4.120 0.000 0.000 0.253 31 V C 1.069 177.161 176.094 -0.004 0.000 1.072 31 V CA 1.343 63.638 62.300 -0.008 0.000 1.084 31 V CB -0.407 31.407 31.823 -0.015 0.000 0.676 31 V HN 0.698 nan 8.190 nan 0.000 0.469 32 N N 1.250 119.951 118.700 0.002 0.000 2.336 32 N HA 0.328 5.068 4.740 0.000 0.000 0.189 32 N C 0.784 176.300 175.510 0.010 0.000 1.113 32 N CA 0.772 53.826 53.050 0.007 0.000 0.858 32 N CB 0.377 38.870 38.487 0.009 0.000 0.970 32 N HN 0.687 nan 8.380 nan 0.000 0.471 33 A N 1.077 123.901 122.820 0.008 0.000 2.462 33 A HA 0.119 4.439 4.320 0.000 0.000 0.243 33 A C 0.453 178.045 177.584 0.014 0.000 1.076 33 A CA -0.073 51.968 52.037 0.008 0.000 0.773 33 A CB 0.384 19.386 19.000 0.003 0.000 1.010 33 A HN 0.196 nan 8.150 nan 0.000 0.493 34 Q N 1.143 120.952 119.800 0.016 0.000 2.259 34 Q HA 0.239 4.579 4.340 0.000 0.000 0.246 34 Q C -0.001 176.010 176.000 0.018 0.000 0.920 34 Q CA -0.798 55.020 55.803 0.026 0.000 0.895 34 Q CB 0.981 29.736 28.738 0.029 0.000 1.220 34 Q HN 0.910 nan 8.270 nan 0.000 0.439 35 N N -0.093 118.630 118.700 0.038 0.000 2.431 35 N HA 0.096 4.836 4.740 0.000 0.000 0.289 35 N C 0.929 176.401 175.510 -0.063 0.000 1.277 35 N CA -0.191 52.866 53.050 0.011 0.000 0.972 35 N CB -0.209 38.329 38.487 0.084 0.000 1.143 35 N HN 0.621 nan 8.380 nan 0.000 0.578 36 G N -1.908 106.762 108.800 -0.216 0.000 2.653 36 G HA2 -0.095 3.865 3.960 0.000 0.000 0.212 36 G HA3 -0.095 3.865 3.960 0.000 0.000 0.212 36 G C 0.014 174.613 174.900 -0.502 0.000 1.138 36 G CA 0.309 45.174 45.100 -0.392 0.000 0.782 36 G HN 0.471 nan 8.290 nan 0.000 0.535 37 F N -0.389 119.567 119.950 0.010 0.000 2.661 37 F HA 0.370 4.897 4.527 0.000 0.000 0.306 37 F C 1.733 177.544 175.800 0.017 0.000 1.094 37 F CA -0.460 57.548 58.000 0.014 0.000 1.254 37 F CB 0.488 39.497 39.000 0.015 0.000 1.040 37 F HN 0.129 nan 8.300 nan 0.000 0.562 38 G N 1.228 110.102 108.800 0.122 0.000 2.176 38 G HA2 -0.304 3.656 3.960 0.000 0.000 0.252 38 G HA3 -0.304 3.656 3.960 0.000 0.000 0.252 38 G C 0.141 175.101 174.900 0.100 0.000 1.024 38 G CA -0.158 44.995 45.100 0.088 0.000 0.755 38 G HN 0.282 nan 8.290 nan 0.000 0.507 39 R N -0.103 120.471 120.500 0.123 0.000 2.803 39 R HA 0.770 5.110 4.340 0.000 0.000 0.276 39 R C 0.663 177.011 176.300 0.079 0.000 0.978 39 R CA 0.204 56.367 56.100 0.104 0.000 0.939 39 R CB 1.267 31.640 30.300 0.121 0.000 1.179 39 R HN 0.362 nan 8.270 nan 0.000 0.472 40 T N -0.980 113.609 114.554 0.058 0.000 2.943 40 T HA 0.512 4.862 4.350 0.000 0.000 0.284 40 T C 1.180 175.897 174.700 0.029 0.000 1.015 40 T CA -0.249 61.874 62.100 0.038 0.000 1.042 40 T CB 1.770 70.654 68.868 0.027 0.000 1.055 40 T HN 0.502 nan 8.240 nan 0.000 0.500 41 A N 1.027 123.856 122.820 0.015 0.000 1.917 41 A HA -0.045 4.275 4.320 0.000 0.000 0.219 41 A C 2.122 179.698 177.584 -0.013 0.000 1.182 41 A CA 1.758 53.795 52.037 0.001 0.000 0.633 41 A CB -1.098 17.896 19.000 -0.009 0.000 0.819 41 A HN 0.840 nan 8.150 nan 0.000 0.448 42 L N -0.138 121.075 121.223 -0.017 0.000 2.083 42 L HA -0.203 4.137 4.340 0.000 0.000 0.209 42 L C 2.481 179.343 176.870 -0.013 0.000 1.083 42 L CA 2.284 57.106 54.840 -0.030 0.000 0.752 42 L CB -0.648 41.391 42.059 -0.033 0.000 0.899 42 L HN 0.533 nan 8.230 nan 0.000 0.433 43 Q N -0.978 118.828 119.800 0.010 0.000 2.079 43 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 43 Q C 1.912 177.921 176.000 0.015 0.000 0.974 43 Q CA 1.906 57.726 55.803 0.028 0.000 0.840 43 Q CB -0.280 28.491 28.738 0.054 0.000 0.898 43 Q HN 0.601 nan 8.270 nan 0.000 0.430 44 V N -1.021 118.898 119.914 0.008 0.000 3.623 44 V HA 0.125 4.245 4.120 0.000 0.000 0.271 44 V C 0.904 176.981 176.094 -0.029 0.000 1.248 44 V CA -0.270 62.026 62.300 -0.008 0.000 1.156 44 V CB -1.280 30.544 31.823 0.001 0.000 0.870 44 V HN 0.265 nan 8.190 nan 0.000 0.453 45 M N 0.058 119.636 119.600 -0.037 0.000 2.252 45 M HA 0.286 4.766 4.480 0.000 0.000 0.321 45 M C 0.334 176.583 176.300 -0.086 0.000 1.070 45 M CA 0.001 55.264 55.300 -0.061 0.000 1.143 45 M CB -0.174 32.383 32.600 -0.071 0.000 1.498 45 M HN 0.040 nan 8.290 nan 0.000 0.445 46 K N 2.880 123.215 120.400 -0.107 0.000 2.165 46 K HA 0.148 4.468 4.320 0.000 0.000 0.270 46 K C 0.245 176.703 176.600 -0.237 0.000 1.091 46 K CA 0.290 56.486 56.287 -0.151 0.000 1.019 46 K CB -0.789 31.628 32.500 -0.138 0.000 1.101 46 K HN 0.857 nan 8.250 nan 0.000 0.397 47 L N 2.025 123.088 121.223 -0.267 0.000 2.197 47 L HA -0.202 4.138 4.340 0.000 0.000 0.215 47 L C 1.968 178.330 176.870 -0.846 0.000 1.095 47 L CA 1.585 56.187 54.840 -0.396 0.000 0.764 47 L CB -0.363 41.576 42.059 -0.200 0.000 0.897 47 L HN 0.830 nan 8.230 nan 0.000 0.436 48 G N -1.210 106.946 108.800 -1.073 0.000 2.848 48 G HA2 -0.159 3.801 3.960 0.000 0.000 0.208 48 G HA3 -0.159 3.801 3.960 0.000 0.000 0.208 48 G C 0.666 175.281 174.900 -0.476 0.000 1.152 48 G CA -0.081 44.329 45.100 -1.150 0.000 0.789 48 G HN 0.217 nan 8.290 nan 0.000 0.531 49 N N 0.807 119.299 118.700 -0.347 0.000 2.817 49 N HA 0.204 4.944 4.740 0.000 0.000 0.234 49 N C -1.388 174.025 175.510 -0.161 0.000 1.066 49 N CA -1.922 51.007 53.050 -0.201 0.000 0.926 49 N CB 2.006 40.397 38.487 -0.159 0.000 1.176 49 N HN -0.012 nan 8.380 nan 0.000 0.506 50 P HA -0.161 nan 4.420 nan 0.000 0.219 50 P C 0.861 178.108 177.300 -0.089 0.000 1.146 50 P CA 0.986 64.028 63.100 -0.097 0.000 0.808 50 P CB 0.681 32.341 31.700 -0.066 0.000 0.779 51 E N 0.055 120.206 120.200 -0.081 0.000 2.150 51 E HA -0.125 4.225 4.350 0.000 0.000 0.193 51 E C 2.039 178.584 176.600 -0.092 0.000 0.985 51 E CA 0.729 57.085 56.400 -0.073 0.000 0.814 51 E CB -0.876 28.791 29.700 -0.056 0.000 0.752 51 E HN 0.052 nan 8.360 nan 0.000 0.466 52 I N 0.748 121.258 120.570 -0.100 0.000 2.179 52 I HA -0.226 3.944 4.170 0.000 0.000 0.242 52 I C 2.268 178.310 176.117 -0.124 0.000 1.088 52 I CA 1.438 62.677 61.300 -0.101 0.000 1.357 52 I CB -1.639 36.300 38.000 -0.101 0.000 1.051 52 I HN 0.193 nan 8.210 nan 0.000 0.409 53 A N 0.708 123.445 122.820 -0.137 0.000 1.858 53 A HA -0.241 4.079 4.320 0.000 0.000 0.216 53 A C 2.556 179.978 177.584 -0.270 0.000 1.190 53 A CA 1.831 53.765 52.037 -0.171 0.000 0.617 53 A CB -0.725 18.190 19.000 -0.142 0.000 0.827 53 A HN 0.355 nan 8.150 nan 0.000 0.443 54 R N -0.348 119.998 120.500 -0.256 0.000 2.096 54 R HA -0.185 4.155 4.340 0.000 0.000 0.240 54 R C 2.426 178.509 176.300 -0.362 0.000 1.139 54 R CA 1.901 57.778 56.100 -0.371 0.000 0.952 54 R CB -0.293 29.931 30.300 -0.126 0.000 0.854 54 R HN 0.547 nan 8.270 nan 0.000 0.436 55 R N 0.210 120.595 120.500 -0.192 0.000 2.073 55 R HA -0.122 4.218 4.340 0.000 0.000 0.234 55 R C 2.511 178.716 176.300 -0.158 0.000 1.134 55 R CA 1.692 57.711 56.100 -0.136 0.000 0.952 55 R CB -0.518 29.733 30.300 -0.082 0.000 0.850 55 R HN 0.278 nan 8.270 nan 0.000 0.433 56 L N 0.787 121.910 121.223 -0.168 0.000 2.012 56 L HA -0.231 4.109 4.340 0.000 0.000 0.210 56 L C 2.489 179.250 176.870 -0.183 0.000 1.073 56 L CA 1.336 56.091 54.840 -0.142 0.000 0.748 56 L CB -0.494 41.493 42.059 -0.120 0.000 0.891 56 L HN 0.205 nan 8.230 nan 0.000 0.431 57 L N -0.982 120.037 121.223 -0.340 0.000 2.012 57 L HA -0.270 4.071 4.340 0.000 0.000 0.210 57 L C 2.443 179.161 176.870 -0.254 0.000 1.073 57 L CA 0.881 55.461 54.840 -0.433 0.000 0.748 57 L CB -0.516 40.884 42.059 -1.099 0.000 0.891 57 L HN 0.234 nan 8.230 nan 0.000 0.431 58 L N -0.461 120.588 121.223 -0.291 0.000 2.447 58 L HA -0.138 4.202 4.340 0.000 0.000 0.225 58 L C 2.057 178.953 176.870 0.043 0.000 1.148 58 L CA 1.534 56.405 54.840 0.051 0.000 0.808 58 L CB -0.574 41.516 42.059 0.051 0.000 0.928 58 L HN 0.128 nan 8.230 nan 0.000 0.448 59 R N -1.280 119.212 120.500 -0.015 0.000 2.546 59 R HA 0.342 4.682 4.340 0.000 0.000 0.320 59 R C 1.071 177.374 176.300 0.004 0.000 1.021 59 R CA 0.617 56.717 56.100 -0.001 0.000 1.088 59 R CB 0.210 30.499 30.300 -0.018 0.000 1.278 59 R HN 0.329 nan 8.270 nan 0.000 0.557 60 G N -0.003 108.806 108.800 0.016 0.000 2.195 60 G HA2 -0.278 3.682 3.960 0.000 0.000 0.224 60 G HA3 -0.278 3.682 3.960 0.000 0.000 0.224 60 G C 0.344 175.250 174.900 0.009 0.000 0.990 60 G CA -0.038 45.075 45.100 0.023 0.000 0.639 60 G HN 0.501 nan 8.290 nan 0.000 0.514 61 A N 0.215 123.024 122.820 -0.018 0.000 2.587 61 A HA 0.411 4.732 4.320 0.000 0.000 0.235 61 A C 0.583 178.165 177.584 -0.003 0.000 1.044 61 A CA 0.933 52.957 52.037 -0.022 0.000 0.754 61 A CB 0.145 19.112 19.000 -0.055 0.000 0.968 61 A HN 0.776 nan 8.150 nan 0.000 0.509 62 N N 3.437 122.141 118.700 0.008 0.000 2.439 62 N HA 0.250 4.990 4.740 0.000 0.000 0.249 62 N C -1.306 174.214 175.510 0.017 0.000 1.003 62 N CA -2.185 50.877 53.050 0.021 0.000 0.942 62 N CB 1.306 39.806 38.487 0.022 0.000 1.115 62 N HN 0.356 nan 8.380 nan 0.000 0.505 63 P HA -0.063 nan 4.420 nan 0.000 0.217 63 P C -0.090 177.220 177.300 0.017 0.000 1.150 63 P CA 1.041 64.151 63.100 0.017 0.000 0.832 63 P CB 0.482 32.201 31.700 0.031 0.000 0.787 64 D N -0.014 120.398 120.400 0.021 0.000 2.352 64 D HA 0.083 4.723 4.640 0.000 0.000 0.232 64 D C 0.807 177.128 176.300 0.034 0.000 1.055 64 D CA 0.207 54.219 54.000 0.020 0.000 0.891 64 D CB -0.201 40.610 40.800 0.017 0.000 0.897 64 D HN 0.289 nan 8.370 nan 0.000 0.529 65 L N 1.048 122.293 121.223 0.037 0.000 2.410 65 L HA 0.157 4.497 4.340 0.000 0.000 0.273 65 L C 0.670 177.579 176.870 0.065 0.000 1.152 65 L CA 0.178 55.044 54.840 0.043 0.000 0.855 65 L CB 0.511 42.592 42.059 0.037 0.000 1.129 65 L HN -0.366 nan 8.230 nan 0.000 0.463 66 K N 2.153 122.591 120.400 0.064 0.000 2.156 66 K HA 0.309 4.629 4.320 0.000 0.000 0.254 66 K C -0.642 175.995 176.600 0.061 0.000 0.950 66 K CA -0.916 55.419 56.287 0.081 0.000 0.849 66 K CB 1.573 34.105 32.500 0.053 0.000 1.100 66 K HN 0.538 nan 8.250 nan 0.000 0.434 67 D N 0.889 121.338 120.400 0.082 0.000 2.451 67 D HA 0.080 4.720 4.640 0.000 0.000 0.259 67 D C 0.772 177.093 176.300 0.036 0.000 1.201 67 D CA -0.496 53.548 54.000 0.073 0.000 1.028 67 D CB 0.667 41.535 40.800 0.113 0.000 1.095 67 D HN 0.348 nan 8.370 nan 0.000 0.539 68 R N -1.064 119.463 120.500 0.044 0.000 2.153 68 R HA -0.167 4.173 4.340 0.000 0.000 0.252 68 R C 1.678 177.975 176.300 -0.004 0.000 1.158 68 R CA 2.308 58.422 56.100 0.025 0.000 0.975 68 R CB -0.713 29.613 30.300 0.043 0.000 0.871 68 R HN 0.772 nan 8.270 nan 0.000 0.450 69 T N -3.382 111.179 114.554 0.011 0.000 3.148 69 T HA 0.166 4.516 4.350 0.000 0.000 0.253 69 T C 1.048 175.542 174.700 -0.343 0.000 1.134 69 T CA 0.537 62.608 62.100 -0.048 0.000 1.051 69 T CB 0.534 69.485 68.868 0.139 0.000 0.959 69 T HN 0.409 nan 8.240 nan 0.000 0.525 70 G N 0.916 109.547 108.800 -0.281 0.000 2.182 70 G HA2 -0.172 3.788 3.960 0.000 0.000 0.248 70 G HA3 -0.172 3.788 3.960 0.000 0.000 0.248 70 G C -0.313 174.213 174.900 -0.622 0.000 1.042 70 G CA -0.303 44.550 45.100 -0.412 0.000 0.775 70 G HN 0.521 nan 8.290 nan 0.000 0.501 71 F N -0.025 119.939 119.950 0.024 0.000 2.561 71 F HA 0.839 5.366 4.527 0.000 0.000 0.321 71 F C 0.471 176.392 175.800 0.203 0.000 1.065 71 F CA -0.580 57.478 58.000 0.098 0.000 0.934 71 F CB 2.090 41.123 39.000 0.055 0.000 1.215 71 F HN 0.361 nan 8.300 nan 0.000 0.471 72 A N 0.995 124.190 122.820 0.624 0.000 2.350 72 A HA 0.669 4.989 4.320 0.000 0.000 0.318 72 A C 0.613 178.300 177.584 0.172 0.000 1.132 72 A CA -0.623 51.569 52.037 0.258 0.000 0.811 72 A CB 0.878 19.927 19.000 0.083 0.000 1.313 72 A HN 0.622 nan 8.150 nan 0.000 0.454 73 V N 1.166 121.126 119.914 0.076 0.000 2.332 73 V HA -0.257 3.863 4.120 0.000 0.000 0.248 73 V C 2.226 178.338 176.094 0.029 0.000 1.055 73 V CA 2.333 64.661 62.300 0.047 0.000 1.038 73 V CB -1.139 30.691 31.823 0.012 0.000 0.651 73 V HN 0.838 nan 8.190 nan 0.000 0.450 74 I N -0.529 120.025 120.570 -0.026 0.000 2.423 74 I HA -0.303 3.867 4.170 0.000 0.000 0.254 74 I C 2.424 178.526 176.117 -0.024 0.000 1.151 74 I CA 1.657 62.930 61.300 -0.045 0.000 1.421 74 I CB -0.135 37.812 38.000 -0.089 0.000 1.079 74 I HN 0.411 nan 8.210 nan 0.000 0.431 75 H N 0.493 119.615 119.070 0.086 0.000 2.256 75 H HA -0.189 4.367 4.556 0.000 0.000 0.299 75 H C 1.909 177.245 175.328 0.013 0.000 1.071 75 H CA 1.958 58.060 56.048 0.090 0.000 1.280 75 H CB -0.094 29.793 29.762 0.208 0.000 1.370 75 H HN 0.332 nan 8.280 nan 0.000 0.490 76 D N 0.420 120.881 120.400 0.102 0.000 2.149 76 D HA -0.160 4.480 4.640 0.000 0.000 0.198 76 D C 2.215 178.542 176.300 0.045 0.000 0.990 76 D CA 1.143 55.140 54.000 -0.005 0.000 0.839 76 D CB -0.240 40.539 40.800 -0.034 0.000 0.948 76 D HN 0.437 nan 8.370 nan 0.000 0.460 77 A N 1.381 124.242 122.820 0.069 0.000 1.873 77 A HA -0.004 4.316 4.320 0.000 0.000 0.215 77 A C 2.401 180.019 177.584 0.056 0.000 1.186 77 A CA 2.011 54.111 52.037 0.104 0.000 0.616 77 A CB -0.708 18.341 19.000 0.082 0.000 0.823 77 A HN 0.230 nan 8.150 nan 0.000 0.442 78 A N -0.121 122.733 122.820 0.057 0.000 1.940 78 A HA -0.214 4.106 4.320 0.000 0.000 0.219 78 A C 2.245 179.870 177.584 0.070 0.000 1.176 78 A CA 1.951 54.026 52.037 0.063 0.000 0.631 78 A CB -0.496 18.568 19.000 0.106 0.000 0.814 78 A HN 0.582 nan 8.150 nan 0.000 0.446 79 R N -0.568 119.972 120.500 0.067 0.000 2.189 79 R HA 0.053 4.393 4.340 0.000 0.000 0.218 79 R C 1.782 178.123 176.300 0.068 0.000 1.074 79 R CA 1.210 57.357 56.100 0.079 0.000 0.991 79 R CB -0.257 30.043 30.300 -0.000 0.000 0.883 79 R HN 0.410 nan 8.270 nan 0.000 0.457 80 A N -0.376 122.392 122.820 -0.085 0.000 2.267 80 A HA 0.275 4.595 4.320 0.000 0.000 0.213 80 A C 1.238 178.303 177.584 -0.865 0.000 1.192 80 A CA 0.473 52.346 52.037 -0.274 0.000 0.851 80 A CB 0.109 19.089 19.000 -0.033 0.000 0.881 80 A HN 0.492 nan 8.150 nan 0.000 0.494 81 G N -1.303 106.983 108.800 -0.857 0.000 2.182 81 G HA2 -0.235 3.725 3.960 0.000 0.000 0.248 81 G HA3 -0.235 3.725 3.960 0.000 0.000 0.248 81 G C -0.213 174.275 174.900 -0.687 0.000 1.042 81 G CA 0.108 44.616 45.100 -0.986 0.000 0.775 81 G HN 0.326 nan 8.290 nan 0.000 0.501 82 F N 0.326 120.149 119.950 -0.211 0.000 2.467 82 F HA 0.457 4.984 4.527 0.000 0.000 0.349 82 F C 1.544 177.265 175.800 -0.132 0.000 1.182 82 F CA -1.036 56.874 58.000 -0.149 0.000 1.279 82 F CB 0.829 39.759 39.000 -0.117 0.000 1.626 82 F HN 0.124 nan 8.300 nan 0.000 0.596 83 L N 2.062 123.262 121.223 -0.038 0.000 2.013 83 L HA -0.244 4.096 4.340 0.000 0.000 0.212 83 L C 2.172 178.960 176.870 -0.136 0.000 1.073 83 L CA 2.126 56.897 54.840 -0.115 0.000 0.753 83 L CB -0.666 41.290 42.059 -0.172 0.000 0.890 83 L HN 0.504 nan 8.230 nan 0.000 0.432 84 D N -2.454 117.900 120.400 -0.077 0.000 2.123 84 D HA -0.197 4.443 4.640 0.000 0.000 0.196 84 D C 1.838 178.106 176.300 -0.053 0.000 0.992 84 D CA 1.979 55.930 54.000 -0.082 0.000 0.833 84 D CB -1.133 39.639 40.800 -0.047 0.000 0.954 84 D HN 0.338 nan 8.370 nan 0.000 0.455 85 T N 0.762 115.308 114.554 -0.013 0.000 2.777 85 T HA -0.057 4.293 4.350 0.000 0.000 0.266 85 T C 1.964 176.661 174.700 -0.004 0.000 1.040 85 T CA 0.914 63.003 62.100 -0.019 0.000 1.141 85 T CB -0.455 68.400 68.868 -0.023 0.000 0.868 85 T HN 0.196 nan 8.240 nan 0.000 0.444 86 L N 0.639 121.865 121.223 0.005 0.000 2.083 86 L HA -0.165 4.175 4.340 0.000 0.000 0.209 86 L C 2.593 179.475 176.870 0.020 0.000 1.083 86 L CA 1.541 56.393 54.840 0.020 0.000 0.752 86 L CB -0.348 41.730 42.059 0.031 0.000 0.899 86 L HN 0.292 nan 8.230 nan 0.000 0.433 87 Q N -1.060 118.702 119.800 -0.064 0.000 2.079 87 Q HA -0.216 4.124 4.340 0.000 0.000 0.200 87 Q C 2.196 178.219 176.000 0.038 0.000 0.974 87 Q CA 2.045 57.809 55.803 -0.066 0.000 0.840 87 Q CB -0.286 28.300 28.738 -0.252 0.000 0.898 87 Q HN 0.617 nan 8.270 nan 0.000 0.430 88 T N 0.227 114.804 114.554 0.038 0.000 2.915 88 T HA -0.075 4.275 4.350 0.000 0.000 0.269 88 T C 1.817 176.630 174.700 0.189 0.000 1.071 88 T CA 0.569 62.742 62.100 0.123 0.000 1.132 88 T CB -0.083 68.829 68.868 0.074 0.000 0.878 88 T HN 0.149 nan 8.240 nan 0.000 0.479 89 L N 0.069 121.353 121.223 0.102 0.000 2.017 89 L HA 0.029 4.369 4.340 0.000 0.000 0.208 89 L C 2.734 179.700 176.870 0.161 0.000 1.073 89 L CA 1.276 56.179 54.840 0.105 0.000 0.745 89 L CB -0.442 41.647 42.059 0.050 0.000 0.894 89 L HN 0.301 nan 8.230 nan 0.000 0.432 90 L N -0.523 120.785 121.223 0.141 0.000 2.046 90 L HA -0.246 4.094 4.340 0.000 0.000 0.208 90 L C 2.559 179.506 176.870 0.128 0.000 1.077 90 L CA 1.313 56.233 54.840 0.135 0.000 0.747 90 L CB -0.575 41.584 42.059 0.166 0.000 0.896 90 L HN 0.334 nan 8.230 nan 0.000 0.432 91 E N 0.280 120.566 120.200 0.142 0.000 2.208 91 E HA -0.257 4.093 4.350 0.000 0.000 0.202 91 E C 0.973 177.533 176.600 -0.067 0.000 1.014 91 E CA 1.449 57.885 56.400 0.060 0.000 0.819 91 E CB 0.021 29.793 29.700 0.120 0.000 0.735 91 E HN 0.405 nan 8.360 nan 0.000 0.469 92 F N 0.553 120.512 119.950 0.015 0.000 2.819 92 F HA 0.162 4.689 4.527 -0.000 0.000 0.294 92 F C 0.233 176.039 175.800 0.011 0.000 1.166 92 F CA -0.149 57.857 58.000 0.010 0.000 1.374 92 F CB 0.627 39.630 39.000 0.004 0.000 0.956 92 F HN -0.084 nan 8.300 nan 0.000 0.509 93 Q N -1.768 118.090 119.800 0.097 0.000 2.465 93 Q HA -0.208 4.132 4.340 0.000 0.000 0.248 93 Q C 0.411 176.453 176.000 0.070 0.000 0.819 93 Q CA 0.835 56.677 55.803 0.066 0.000 1.219 93 Q CB -2.221 26.545 28.738 0.048 0.000 1.472 93 Q HN 0.436 nan 8.270 nan 0.000 0.630 94 A N 1.244 124.116 122.820 0.087 0.000 2.498 94 A HA 0.277 4.597 4.320 0.000 0.000 0.239 94 A C 0.263 177.867 177.584 0.032 0.000 1.068 94 A CA 0.404 52.474 52.037 0.054 0.000 0.766 94 A CB 0.285 19.316 19.000 0.052 0.000 1.003 94 A HN 0.165 nan 8.150 nan 0.000 0.497 95 D N 1.989 122.395 120.400 0.009 0.000 2.339 95 D HA 0.252 4.892 4.640 0.000 0.000 0.256 95 D C 1.168 177.457 176.300 -0.018 0.000 1.214 95 D CA -0.083 53.916 54.000 -0.002 0.000 0.877 95 D CB 0.823 41.618 40.800 -0.007 0.000 1.111 95 D HN 0.172 nan 8.370 nan 0.000 0.478 96 V N 3.131 123.043 119.914 -0.003 0.000 2.626 96 V HA -0.115 4.005 4.120 0.000 0.000 0.252 96 V C 1.360 177.446 176.094 -0.013 0.000 1.067 96 V CA 1.108 63.409 62.300 0.001 0.000 1.081 96 V CB -0.598 31.232 31.823 0.011 0.000 0.686 96 V HN 0.564 nan 8.190 nan 0.000 0.468 97 N N -0.113 118.571 118.700 -0.027 0.000 2.230 97 N HA 0.302 5.042 4.740 0.000 0.000 0.202 97 N C 0.456 175.929 175.510 -0.061 0.000 1.119 97 N CA -0.083 52.936 53.050 -0.051 0.000 0.851 97 N CB 0.860 39.306 38.487 -0.068 0.000 0.990 97 N HN 0.503 nan 8.380 nan 0.000 0.497 98 I N 2.065 122.608 120.570 -0.044 0.000 2.741 98 I HA -0.109 4.061 4.170 0.000 0.000 0.288 98 I C -0.013 176.159 176.117 0.092 0.000 1.192 98 I CA 0.292 61.585 61.300 -0.012 0.000 1.426 98 I CB 0.467 38.438 38.000 -0.049 0.000 1.367 98 I HN 0.035 nan 8.210 nan 0.000 0.563 99 E N 5.727 125.981 120.200 0.089 0.000 2.248 99 E HA 0.201 4.551 4.350 0.000 0.000 0.272 99 E C -0.650 175.987 176.600 0.061 0.000 1.008 99 E CA -0.816 55.636 56.400 0.087 0.000 0.856 99 E CB 0.935 30.608 29.700 -0.045 0.000 1.120 99 E HN 0.636 nan 8.360 nan 0.000 0.397 100 D N 1.022 121.286 120.400 -0.227 0.000 2.376 100 D HA -0.014 4.626 4.640 0.000 0.000 0.281 100 D C 0.354 176.452 176.300 -0.337 0.000 1.215 100 D CA -0.307 53.408 54.000 -0.475 0.000 1.062 100 D CB 0.138 40.506 40.800 -0.720 0.000 1.124 100 D HN 0.170 nan 8.370 nan 0.000 0.550 101 N N -1.230 117.222 118.700 -0.413 0.000 2.398 101 N HA 0.054 4.794 4.740 0.000 0.000 0.188 101 N C -0.104 175.288 175.510 -0.197 0.000 1.122 101 N CA 0.215 53.124 53.050 -0.235 0.000 0.866 101 N CB 0.224 38.581 38.487 -0.218 0.000 0.970 101 N HN 0.315 nan 8.380 nan 0.000 0.462 102 E N -0.901 119.081 120.200 -0.364 0.000 2.558 102 E HA 0.333 4.683 4.350 0.000 0.000 0.205 102 E C 0.609 176.644 176.600 -0.943 0.000 1.006 102 E CA -0.284 55.855 56.400 -0.436 0.000 0.961 102 E CB 0.113 29.701 29.700 -0.187 0.000 1.044 102 E HN 0.151 nan 8.360 nan 0.000 0.465 103 G N 1.395 109.600 108.800 -0.992 0.000 2.198 103 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 103 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 103 G C -0.187 174.519 174.900 -0.323 0.000 1.042 103 G CA -0.085 44.646 45.100 -0.615 0.000 0.791 103 G HN 0.176 nan 8.290 nan 0.000 0.502 104 N N -0.579 117.913 118.700 -0.347 0.000 2.492 104 N HA 0.717 5.457 4.740 0.000 0.000 0.289 104 N C 0.470 175.902 175.510 -0.129 0.000 1.133 104 N CA -0.271 52.537 53.050 -0.402 0.000 0.961 104 N CB 1.492 39.843 38.487 -0.225 0.000 1.186 104 N HN 0.271 nan 8.380 nan 0.000 0.493 105 L N 1.253 122.467 121.223 -0.015 0.000 2.313 105 L HA 0.412 4.753 4.340 0.000 0.000 0.268 105 L C -1.424 175.638 176.870 0.320 0.000 1.010 105 L CA -1.988 52.984 54.840 0.220 0.000 0.814 105 L CB 1.639 43.848 42.059 0.249 0.000 1.304 105 L HN 0.234 nan 8.230 nan 0.000 0.441 106 P HA -0.203 nan 4.420 nan 0.000 0.216 106 P C 1.582 179.006 177.300 0.207 0.000 1.153 106 P CA 0.877 64.110 63.100 0.222 0.000 0.858 106 P CB 0.210 31.968 31.700 0.097 0.000 0.789 107 L N -0.825 120.514 121.223 0.192 0.000 2.021 107 L HA -0.254 4.086 4.340 0.000 0.000 0.215 107 L C 2.066 179.016 176.870 0.134 0.000 1.074 107 L CA 2.131 57.059 54.840 0.145 0.000 0.760 107 L CB -1.588 40.538 42.059 0.111 0.000 0.889 107 L HN 0.047 nan 8.230 nan 0.000 0.433 108 H N -0.575 118.546 119.070 0.086 0.000 2.265 108 H HA -0.172 4.384 4.556 0.000 0.000 0.295 108 H C 2.191 177.534 175.328 0.026 0.000 1.084 108 H CA 2.445 58.530 56.048 0.062 0.000 1.261 108 H CB -0.564 29.244 29.762 0.076 0.000 1.360 108 H HN 0.332 nan 8.280 nan 0.000 0.487 109 L N -0.389 120.948 121.223 0.190 0.000 2.079 109 L HA -0.195 4.145 4.340 0.000 0.000 0.210 109 L C 2.743 179.644 176.870 0.052 0.000 1.081 109 L CA 1.043 55.935 54.840 0.086 0.000 0.752 109 L CB -0.701 41.426 42.059 0.112 0.000 0.896 109 L HN 0.338 nan 8.230 nan 0.000 0.433 110 A N 0.234 123.115 122.820 0.102 0.000 1.898 110 A HA -0.118 4.202 4.320 0.000 0.000 0.216 110 A C 2.584 180.170 177.584 0.003 0.000 1.181 110 A CA 1.702 53.814 52.037 0.125 0.000 0.620 110 A CB -0.681 18.405 19.000 0.142 0.000 0.819 110 A HN 0.387 nan 8.150 nan 0.000 0.442 111 A N -0.291 122.525 122.820 -0.006 0.000 1.877 111 A HA -0.172 4.148 4.320 0.000 0.000 0.216 111 A C 2.166 179.688 177.584 -0.103 0.000 1.186 111 A CA 1.951 53.961 52.037 -0.046 0.000 0.620 111 A CB -0.472 18.502 19.000 -0.045 0.000 0.822 111 A HN 0.372 nan 8.150 nan 0.000 0.443 112 K N -0.218 120.101 120.400 -0.135 0.000 2.211 112 K HA -0.150 4.170 4.320 0.000 0.000 0.204 112 K C 0.996 177.374 176.600 -0.371 0.000 1.047 112 K CA 1.485 57.589 56.287 -0.305 0.000 0.935 112 K CB -0.091 32.207 32.500 -0.337 0.000 0.728 112 K HN 0.485 nan 8.250 nan 0.000 0.452 113 E N -1.060 118.947 120.200 -0.321 0.000 2.474 113 E HA 0.057 4.407 4.350 0.000 0.000 0.195 113 E C 0.946 177.191 176.600 -0.593 0.000 1.039 113 E CA 0.637 56.761 56.400 -0.460 0.000 0.881 113 E CB 0.539 29.934 29.700 -0.508 0.000 0.970 113 E HN 0.502 nan 8.360 nan 0.000 0.486 114 G N 2.135 110.706 108.800 -0.382 0.000 2.159 114 G HA2 -0.235 3.725 3.960 0.000 0.000 0.256 114 G HA3 -0.235 3.725 3.960 0.000 0.000 0.256 114 G C 0.067 174.837 174.900 -0.217 0.000 0.977 114 G CA -0.064 44.884 45.100 -0.255 0.000 0.652 114 G HN 0.322 nan 8.290 nan 0.000 0.531 115 H N 0.435 119.476 119.070 -0.048 0.000 3.356 115 H HA 0.280 4.836 4.556 0.000 0.000 0.260 115 H C 1.729 177.043 175.328 -0.023 0.000 1.570 115 H CA 0.198 56.216 56.048 -0.051 0.000 1.547 115 H CB 0.410 30.130 29.762 -0.070 0.000 1.774 115 H HN 0.267 nan 8.280 nan 0.000 0.542 116 L N 2.734 124.000 121.223 0.070 0.000 2.043 116 L HA -0.196 4.144 4.340 0.000 0.000 0.212 116 L C 2.087 178.996 176.870 0.064 0.000 1.075 116 L CA 1.749 56.619 54.840 0.051 0.000 0.752 116 L CB -0.048 42.030 42.059 0.031 0.000 0.891 116 L HN 0.301 nan 8.230 nan 0.000 0.432 117 R N -1.865 118.669 120.500 0.057 0.000 2.280 117 R HA -0.001 4.339 4.340 0.000 0.000 0.207 117 R C 1.864 178.209 176.300 0.076 0.000 1.043 117 R CA 0.689 56.819 56.100 0.051 0.000 1.006 117 R CB -0.069 30.239 30.300 0.012 0.000 0.885 117 R HN 0.272 nan 8.270 nan 0.000 0.467 118 V N -0.702 119.266 119.914 0.090 0.000 2.825 118 V HA -0.074 4.046 4.120 0.000 0.000 0.246 118 V C 1.968 178.160 176.094 0.164 0.000 1.068 118 V CA 0.854 63.226 62.300 0.120 0.000 1.088 118 V CB 0.402 32.277 31.823 0.087 0.000 0.733 118 V HN 0.058 nan 8.190 nan 0.000 0.468 119 V N 0.378 120.365 119.914 0.121 0.000 2.323 119 V HA -0.233 3.887 4.120 0.000 0.000 0.244 119 V C 2.503 178.659 176.094 0.103 0.000 1.041 119 V CA 2.299 64.655 62.300 0.094 0.000 1.025 119 V CB -0.356 31.500 31.823 0.056 0.000 0.656 119 V HN 0.673 nan 8.190 nan 0.000 0.451 120 E N 0.426 120.692 120.200 0.110 0.000 2.068 120 E HA -0.335 4.015 4.350 0.000 0.000 0.207 120 E C 1.973 178.680 176.600 0.179 0.000 1.032 120 E CA 2.505 58.979 56.400 0.123 0.000 0.839 120 E CB -0.582 29.187 29.700 0.115 0.000 0.758 120 E HN 0.471 nan 8.360 nan 0.000 0.457 121 F N 0.609 120.586 119.950 0.044 0.000 2.069 121 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 121 F C 1.967 177.835 175.800 0.114 0.000 1.113 121 F CA 1.853 59.878 58.000 0.041 0.000 1.214 121 F CB -0.463 38.517 39.000 -0.032 0.000 0.978 121 F HN 0.088 nan 8.300 nan 0.000 0.474 122 L N -0.660 120.578 121.223 0.025 0.000 1.989 122 L HA -0.268 4.072 4.340 0.000 0.000 0.211 122 L C 2.437 179.245 176.870 -0.102 0.000 1.071 122 L CA 1.447 56.237 54.840 -0.084 0.000 0.749 122 L CB -1.173 40.920 42.059 0.056 0.000 0.890 122 L HN 0.021 nan 8.230 nan 0.000 0.431 123 V N -0.057 119.843 119.914 -0.024 0.000 2.287 123 V HA -0.313 3.807 4.120 0.000 0.000 0.248 123 V C 2.307 178.368 176.094 -0.055 0.000 1.053 123 V CA 2.008 64.293 62.300 -0.025 0.000 1.027 123 V CB -0.487 31.339 31.823 0.005 0.000 0.646 123 V HN 0.440 nan 8.190 nan 0.000 0.447 124 K N -1.603 118.781 120.400 -0.025 0.000 2.356 124 K HA 0.083 4.403 4.320 0.000 0.000 0.195 124 K C 1.209 177.574 176.600 -0.392 0.000 1.037 124 K CA 0.508 56.721 56.287 -0.124 0.000 1.014 124 K CB 0.186 32.678 32.500 -0.014 0.000 0.815 124 K HN 0.590 nan 8.250 nan 0.000 0.507 125 H N -1.042 117.815 119.070 -0.355 0.000 3.230 125 H HA 0.098 4.654 4.556 0.000 0.000 0.259 125 H C -0.278 174.784 175.328 -0.444 0.000 1.195 125 H CA -0.174 55.627 56.048 -0.413 0.000 1.112 125 H CB 0.922 30.378 29.762 -0.510 0.000 1.638 125 H HN 0.036 nan 8.280 nan 0.000 0.624 126 T N -2.921 111.455 114.554 -0.296 0.000 2.916 126 T HA 0.648 4.998 4.350 0.000 0.000 0.292 126 T C 0.990 175.626 174.700 -0.108 0.000 1.064 126 T CA -0.548 61.434 62.100 -0.196 0.000 1.011 126 T CB 2.011 70.761 68.868 -0.197 0.000 1.152 126 T HN 0.053 nan 8.240 nan 0.000 0.510 127 A N 0.984 123.768 122.820 -0.061 0.000 2.265 127 A HA 0.395 4.715 4.320 0.000 0.000 0.213 127 A C 1.079 178.648 177.584 -0.025 0.000 1.255 127 A CA -0.454 51.560 52.037 -0.039 0.000 0.862 127 A CB -1.095 17.890 19.000 -0.023 0.000 0.852 127 A HN 0.779 nan 8.150 nan 0.000 0.484 128 S N 1.825 117.507 115.700 -0.029 0.000 2.811 128 S HA -0.057 4.413 4.470 0.000 0.000 0.325 128 S C 0.570 175.178 174.600 0.013 0.000 1.224 128 S CA 0.004 58.203 58.200 -0.002 0.000 1.125 128 S CB -0.504 62.699 63.200 0.005 0.000 0.867 128 S HN 0.668 nan 8.310 nan 0.000 0.512 129 N N 4.409 123.124 118.700 0.025 0.000 2.454 129 N HA 0.016 4.756 4.740 0.000 0.000 0.285 129 N C 0.925 176.495 175.510 0.099 0.000 1.233 129 N CA -0.001 53.080 53.050 0.053 0.000 1.036 129 N CB 0.038 38.555 38.487 0.049 0.000 1.423 129 N HN 0.270 nan 8.380 nan 0.000 0.495 130 V N 3.609 123.561 119.914 0.063 0.000 2.220 130 V HA -0.263 3.857 4.120 0.000 0.000 0.250 130 V C 2.410 178.549 176.094 0.075 0.000 1.056 130 V CA 2.369 64.700 62.300 0.051 0.000 1.016 130 V CB -1.307 30.526 31.823 0.017 0.000 0.639 130 V HN 0.790 nan 8.190 nan 0.000 0.446 131 G N -1.207 107.637 108.800 0.073 0.000 2.516 131 G HA2 -0.276 3.684 3.960 0.000 0.000 0.221 131 G HA3 -0.276 3.684 3.960 0.000 0.000 0.221 131 G C 0.626 175.593 174.900 0.112 0.000 1.107 131 G CA 0.709 45.850 45.100 0.069 0.000 0.747 131 G HN 0.702 nan 8.290 nan 0.000 0.567 132 H N 0.688 119.812 119.070 0.090 0.000 3.140 132 H HA 0.220 4.776 4.556 0.000 0.000 0.316 132 H C 0.506 175.957 175.328 0.204 0.000 0.986 132 H CA 0.416 56.549 56.048 0.141 0.000 1.397 132 H CB 0.216 30.084 29.762 0.177 0.000 1.377 132 H HN 0.181 nan 8.280 nan 0.000 0.585 133 R N 4.328 124.572 120.500 -0.427 0.000 2.393 133 R HA 0.204 4.544 4.340 0.000 0.000 0.310 133 R C 0.367 176.463 176.300 -0.340 0.000 0.968 133 R CA -1.024 54.958 56.100 -0.196 0.000 0.867 133 R CB 0.954 31.189 30.300 -0.109 0.000 1.124 133 R HN 0.806 nan 8.270 nan 0.000 0.450 134 N N 1.789 120.443 118.700 -0.077 0.000 2.364 134 N HA -0.022 4.719 4.740 0.000 0.000 0.264 134 N C 0.468 176.001 175.510 0.038 0.000 1.263 134 N CA -0.236 52.748 53.050 -0.110 0.000 0.959 134 N CB 0.427 38.818 38.487 -0.159 0.000 1.204 134 N HN 0.631 nan 8.380 nan 0.000 0.550 135 H N -1.090 117.956 119.070 -0.040 0.000 2.539 135 H HA -0.014 4.542 4.556 0.000 0.000 0.292 135 H C 0.549 175.870 175.328 -0.012 0.000 1.069 135 H CA 0.607 56.640 56.048 -0.025 0.000 1.244 135 H CB 0.366 30.116 29.762 -0.020 0.000 1.365 135 H HN 0.322 nan 8.280 nan 0.000 0.575 136 K N -0.388 120.079 120.400 0.112 0.000 2.358 136 K HA 0.104 4.424 4.320 0.000 0.000 0.197 136 K C 1.294 177.926 176.600 0.053 0.000 1.025 136 K CA 0.588 56.919 56.287 0.073 0.000 1.104 136 K CB 1.204 33.746 32.500 0.071 0.000 0.855 136 K HN 0.491 nan 8.250 nan 0.000 0.531 137 G N 1.610 110.439 108.800 0.048 0.000 2.176 137 G HA2 -0.213 3.747 3.960 0.000 0.000 0.253 137 G HA3 -0.213 3.747 3.960 0.000 0.000 0.253 137 G C 0.007 174.929 174.900 0.036 0.000 0.979 137 G CA 0.195 45.311 45.100 0.026 0.000 0.641 137 G HN 0.307 nan 8.290 nan 0.000 0.530 138 D N 0.545 120.987 120.400 0.069 0.000 2.377 138 D HA 0.544 5.184 4.640 0.000 0.000 0.245 138 D C 0.558 176.942 176.300 0.139 0.000 1.196 138 D CA 0.714 54.770 54.000 0.094 0.000 0.962 138 D CB 0.968 41.840 40.800 0.121 0.000 1.127 138 D HN 0.145 nan 8.370 nan 0.000 0.471 139 T N -0.269 114.328 114.554 0.072 0.000 2.926 139 T HA 0.447 4.797 4.350 0.000 0.000 0.289 139 T C 1.160 175.714 174.700 -0.244 0.000 1.054 139 T CA -0.458 61.616 62.100 -0.042 0.000 1.015 139 T CB 1.863 70.705 68.868 -0.043 0.000 1.167 139 T HN 0.324 nan 8.240 nan 0.000 0.526 140 A N 0.226 122.678 122.820 -0.612 0.000 1.859 140 A HA -0.140 4.180 4.320 0.000 0.000 0.217 140 A C 2.570 180.056 177.584 -0.164 0.000 1.198 140 A CA 2.218 53.968 52.037 -0.479 0.000 0.629 140 A CB -1.376 17.387 19.000 -0.394 0.000 0.830 140 A HN 0.923 nan 8.150 nan 0.000 0.446 141 C N -0.353 118.878 119.300 -0.115 0.000 2.413 141 C HA -0.146 4.314 4.460 0.000 0.000 0.277 141 C C 2.257 177.238 174.990 -0.015 0.000 1.265 141 C CA 1.587 60.577 59.018 -0.046 0.000 1.752 141 C CB -1.648 26.073 27.740 -0.033 0.000 1.998 141 C HN 0.668 nan 8.230 nan 0.000 0.489 142 D N 0.572 120.965 120.400 -0.013 0.000 2.097 142 D HA -0.096 4.544 4.640 0.000 0.000 0.195 142 D C 2.102 178.439 176.300 0.061 0.000 0.989 142 D CA 1.246 55.260 54.000 0.022 0.000 0.827 142 D CB -0.365 40.452 40.800 0.029 0.000 0.966 142 D HN 0.489 nan 8.370 nan 0.000 0.456 143 L N 0.374 121.646 121.223 0.081 0.000 2.083 143 L HA -0.139 4.201 4.340 0.000 0.000 0.209 143 L C 2.433 179.430 176.870 0.212 0.000 1.083 143 L CA 1.005 55.958 54.840 0.189 0.000 0.752 143 L CB -0.501 41.644 42.059 0.144 0.000 0.899 143 L HN 0.028 nan 8.230 nan 0.000 0.433 144 A N 0.174 123.045 122.820 0.085 0.000 1.902 144 A HA -0.248 4.072 4.320 0.000 0.000 0.217 144 A C 2.460 180.097 177.584 0.089 0.000 1.181 144 A CA 1.807 53.884 52.037 0.067 0.000 0.623 144 A CB -0.547 18.461 19.000 0.014 0.000 0.818 144 A HN 0.348 nan 8.150 nan 0.000 0.443 145 R N -0.856 119.682 120.500 0.063 0.000 2.066 145 R HA -0.084 4.256 4.340 0.000 0.000 0.232 145 R C 1.534 177.855 176.300 0.035 0.000 1.131 145 R CA 1.452 57.575 56.100 0.038 0.000 0.955 145 R CB -0.364 29.949 30.300 0.021 0.000 0.851 145 R HN 0.371 nan 8.270 nan 0.000 0.432 146 L N -0.046 121.206 121.223 0.049 0.000 2.456 146 L HA -0.105 4.235 4.340 0.000 0.000 0.224 146 L C 0.905 177.667 176.870 -0.180 0.000 1.148 146 L CA 1.460 56.274 54.840 -0.044 0.000 0.825 146 L CB -0.401 41.644 42.059 -0.024 0.000 0.937 146 L HN 0.249 nan 8.230 nan 0.000 0.450 147 Y N -1.600 118.693 120.300 -0.012 0.000 2.500 147 Y HA 0.439 4.989 4.550 0.000 0.000 0.246 147 Y C 1.808 177.694 175.900 -0.023 0.000 1.146 147 Y CA 0.221 58.311 58.100 -0.017 0.000 1.230 147 Y CB 0.620 39.066 38.460 -0.023 0.000 1.214 147 Y HN 0.113 nan 8.280 nan 0.000 0.526 148 G N 0.551 109.401 108.800 0.084 0.000 2.176 148 G HA2 -0.347 3.613 3.960 0.000 0.000 0.253 148 G HA3 -0.347 3.613 3.960 0.000 0.000 0.253 148 G C 0.801 175.725 174.900 0.040 0.000 0.979 148 G CA -0.052 45.075 45.100 0.045 0.000 0.641 148 G HN 0.183 nan 8.290 nan 0.000 0.530 149 R N 1.489 122.020 120.500 0.052 0.000 4.806 149 R HA 0.166 4.506 4.340 0.000 0.000 0.194 149 R C 1.882 178.188 176.300 0.010 0.000 2.211 149 R CA 0.432 56.542 56.100 0.015 0.000 1.801 149 R CB -0.895 29.401 30.300 -0.006 0.000 1.251 149 R HN 0.544 nan 8.270 nan 0.000 0.747 150 N N 1.295 120.002 118.700 0.012 0.000 2.060 150 N HA -0.294 4.446 4.740 0.000 0.000 0.195 150 N C 1.479 176.992 175.510 0.005 0.000 1.028 150 N CA 1.922 54.977 53.050 0.008 0.000 0.861 150 N CB 0.187 38.678 38.487 0.006 0.000 1.029 150 N HN 0.373 nan 8.380 nan 0.000 0.428 151 E N 0.486 120.688 120.200 0.003 0.000 2.114 151 E HA -0.132 4.218 4.350 0.000 0.000 0.199 151 E C 1.990 178.592 176.600 0.004 0.000 1.008 151 E CA 1.521 57.923 56.400 0.003 0.000 0.810 151 E CB -0.380 29.320 29.700 0.001 0.000 0.739 151 E HN 0.291 nan 8.360 nan 0.000 0.456 152 V N -0.331 119.583 119.914 0.001 0.000 2.323 152 V HA -0.211 3.909 4.120 0.000 0.000 0.244 152 V C 2.487 178.582 176.094 0.003 0.000 1.041 152 V CA 1.434 63.735 62.300 0.001 0.000 1.025 152 V CB -0.553 31.264 31.823 -0.010 0.000 0.656 152 V HN 0.190 nan 8.190 nan 0.000 0.451 153 V N 0.476 120.391 119.914 0.003 0.000 2.231 153 V HA -0.310 3.810 4.120 0.000 0.000 0.248 153 V C 2.563 178.659 176.094 0.003 0.000 1.054 153 V CA 2.515 64.816 62.300 0.003 0.000 1.015 153 V CB -1.099 30.727 31.823 0.006 0.000 0.638 153 V HN 0.570 nan 8.190 nan 0.000 0.444 154 S N 0.326 116.028 115.700 0.004 0.000 2.414 154 S HA -0.296 4.174 4.470 0.000 0.000 0.225 154 S C 1.904 176.508 174.600 0.006 0.000 1.041 154 S CA 2.127 60.330 58.200 0.005 0.000 1.114 154 S CB -0.778 62.425 63.200 0.005 0.000 1.064 154 S HN 0.440 nan 8.310 nan 0.000 0.420 155 L N 1.420 122.649 121.223 0.009 0.000 2.010 155 L HA -0.195 4.145 4.340 0.000 0.000 0.219 155 L C 2.389 179.265 176.870 0.011 0.000 1.077 155 L CA 2.042 56.890 54.840 0.013 0.000 0.773 155 L CB -0.570 41.500 42.059 0.019 0.000 0.892 155 L HN 0.368 nan 8.230 nan 0.000 0.436 156 M N -1.027 118.578 119.600 0.008 0.000 2.073 156 M HA -0.306 4.174 4.480 0.000 0.000 0.258 156 M C 2.247 178.547 176.300 0.000 0.000 1.070 156 M CA 2.550 57.852 55.300 0.004 0.000 1.103 156 M CB -0.226 32.372 32.600 -0.003 0.000 1.321 156 M HN 0.625 nan 8.290 nan 0.000 0.405 157 Q N -1.117 118.682 119.800 -0.000 0.000 2.311 157 Q HA 0.035 4.375 4.340 0.000 0.000 0.203 157 Q C 1.573 177.573 176.000 0.000 0.000 0.954 157 Q CA 1.034 56.837 55.803 -0.001 0.000 0.885 157 Q CB -0.419 28.319 28.738 -0.001 0.000 0.963 157 Q HN 0.519 nan 8.270 nan 0.000 0.471 158 A N 1.058 123.879 122.820 0.003 0.000 2.216 158 A HA -0.079 4.241 4.320 0.000 0.000 0.214 158 A C 1.457 179.042 177.584 0.001 0.000 1.160 158 A CA 1.088 53.127 52.037 0.003 0.000 0.725 158 A CB -0.199 18.805 19.000 0.006 0.000 0.784 158 A HN 0.481 nan 8.150 nan 0.000 0.472 159 N N -1.965 116.735 118.700 0.000 0.000 2.430 159 N HA 0.281 5.021 4.740 0.000 0.000 0.235 159 N C 0.689 176.195 175.510 -0.007 0.000 1.108 159 N CA 0.897 53.945 53.050 -0.004 0.000 0.834 159 N CB 1.301 39.787 38.487 -0.001 0.000 1.430 159 N HN 0.447 nan 8.380 nan 0.000 0.463 160 G N 0.000 108.797 108.800 -0.006 0.000 5.446 160 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 160 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 160 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925