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 2e76_1_D DATA FIRST_RESID 9 DATA SEQUENCE DVPDMGRRQF MNLLAFGTVT GVALGALYPL VKYFIPPSGG AVXXXTTAKD DATA SEQUENCE KLGNNVKVSK FLESHNAGDR VLVQGLKGDP TYIVVESKEA IRDYGINAVc DATA SEQUENCE THLGcVVPWN AAENKFKcPc HGSQYDETGK VIRGPAPLSL ALCHATVQDD DATA SEQUENCE NIVLTPWTET DFRTGEKPWW V 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.296 176.300 -0.006 0.000 2.045 9 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 9 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 10 V N 3.753 123.664 119.914 -0.005 0.000 2.385 10 V HA 0.416 4.536 4.120 0.000 0.000 0.269 10 V C -1.930 174.162 176.094 -0.004 0.000 1.043 10 V CA -1.027 61.271 62.300 -0.004 0.000 0.906 10 V CB 1.192 33.014 31.823 -0.002 0.000 0.995 10 V HN 0.077 nan 8.190 nan 0.000 0.467 11 P HA 0.151 nan 4.420 nan 0.000 0.265 11 P C -0.915 176.385 177.300 0.000 0.000 1.193 11 P CA -0.248 62.850 63.100 -0.004 0.000 0.765 11 P CB 0.189 31.889 31.700 -0.001 0.000 0.823 12 D N 2.501 122.901 120.400 -0.000 0.000 2.336 12 D HA 0.117 4.757 4.640 0.000 0.000 0.249 12 D C 1.365 177.672 176.300 0.012 0.000 1.213 12 D CA -0.628 53.374 54.000 0.004 0.000 0.870 12 D CB 0.472 41.272 40.800 -0.000 0.000 1.076 12 D HN 0.336 nan 8.370 nan 0.000 0.483 13 M N 2.909 122.517 119.600 0.013 0.000 3.836 13 M HA -0.403 4.077 4.480 0.000 0.000 0.289 13 M C 1.990 178.308 176.300 0.030 0.000 0.691 13 M CA 2.830 58.142 55.300 0.019 0.000 0.897 13 M CB -1.278 31.333 32.600 0.018 0.000 1.583 13 M HN 0.694 nan 8.290 nan 0.000 0.599 14 G N -0.660 108.158 108.800 0.030 0.000 2.845 14 G HA2 -0.293 3.667 3.960 0.000 0.000 0.224 14 G HA3 -0.293 3.667 3.960 0.000 0.000 0.224 14 G C 1.330 176.269 174.900 0.066 0.000 1.073 14 G CA 1.724 46.850 45.100 0.043 0.000 0.713 14 G HN 0.733 nan 8.290 nan 0.000 0.625 15 R N -1.338 119.194 120.500 0.054 0.000 2.316 15 R HA 0.223 4.563 4.340 0.000 0.000 0.201 15 R C 2.588 178.951 176.300 0.105 0.000 0.888 15 R CA -0.164 55.983 56.100 0.078 0.000 1.041 15 R CB 0.037 30.347 30.300 0.017 0.000 1.115 15 R HN 0.166 nan 8.270 nan 0.000 0.559 16 R N 1.299 121.833 120.500 0.057 0.000 2.080 16 R HA -0.124 4.216 4.340 0.000 0.000 0.236 16 R C 2.121 178.444 176.300 0.038 0.000 1.137 16 R CA 1.590 57.710 56.100 0.033 0.000 0.943 16 R CB -0.348 29.957 30.300 0.009 0.000 0.846 16 R HN 0.172 nan 8.270 nan 0.000 0.431 17 Q N -0.781 119.051 119.800 0.053 0.000 2.248 17 Q HA -0.206 4.134 4.340 0.000 0.000 0.208 17 Q C 1.669 177.716 176.000 0.078 0.000 0.984 17 Q CA 1.346 57.180 55.803 0.052 0.000 0.875 17 Q CB -0.104 28.670 28.738 0.060 0.000 0.910 17 Q HN 0.260 nan 8.270 nan 0.000 0.433 18 F N 0.546 120.485 119.950 -0.017 0.000 2.022 18 F HA -0.267 4.260 4.527 0.000 0.000 0.293 18 F C 2.107 177.888 175.800 -0.032 0.000 1.142 18 F CA 1.380 59.370 58.000 -0.017 0.000 1.177 18 F CB -0.244 38.746 39.000 -0.015 0.000 0.982 18 F HN 0.024 nan 8.300 nan 0.000 0.473 19 M N 0.723 120.375 119.600 0.087 0.000 2.192 19 M HA -0.298 4.182 4.480 0.000 0.000 0.256 19 M C 1.724 177.908 176.300 -0.194 0.000 1.076 19 M CA 1.367 56.629 55.300 -0.064 0.000 1.075 19 M CB -1.633 30.980 32.600 0.020 0.000 1.368 19 M HN 0.316 nan 8.290 nan 0.000 0.406 20 N N 0.715 119.311 118.700 -0.172 0.000 2.022 20 N HA -0.128 4.612 4.740 0.000 0.000 0.195 20 N C 1.724 177.138 175.510 -0.160 0.000 1.063 20 N CA 1.042 53.946 53.050 -0.244 0.000 0.851 20 N CB -0.880 37.547 38.487 -0.099 0.000 1.050 20 N HN 0.224 nan 8.380 nan 0.000 0.425 21 L N 1.377 122.545 121.223 -0.091 0.000 2.195 21 L HA -0.261 4.079 4.340 0.000 0.000 0.225 21 L C 2.124 178.887 176.870 -0.178 0.000 1.096 21 L CA 1.615 56.387 54.840 -0.113 0.000 0.814 21 L CB -0.518 41.427 42.059 -0.191 0.000 0.901 21 L HN 0.250 nan 8.230 nan 0.000 0.446 22 L N -1.877 119.166 121.223 -0.300 0.000 2.023 22 L HA -0.137 4.203 4.340 0.000 0.000 0.205 22 L C 2.615 179.421 176.870 -0.107 0.000 1.073 22 L CA 1.497 56.193 54.840 -0.240 0.000 0.745 22 L CB -1.073 40.812 42.059 -0.291 0.000 0.900 22 L HN 0.433 nan 8.230 nan 0.000 0.435 23 A N -0.532 122.216 122.820 -0.120 0.000 1.929 23 A HA -0.167 4.153 4.320 0.000 0.000 0.216 23 A C 2.017 179.695 177.584 0.157 0.000 1.176 23 A CA 1.109 53.123 52.037 -0.039 0.000 0.628 23 A CB -0.488 18.438 19.000 -0.122 0.000 0.816 23 A HN 0.258 nan 8.150 nan 0.000 0.444 24 F N 0.479 120.395 119.950 -0.056 0.000 2.206 24 F HA 0.053 4.580 4.527 0.000 0.000 0.298 24 F C 2.595 178.369 175.800 -0.043 0.000 1.090 24 F CA 0.289 58.264 58.000 -0.042 0.000 1.323 24 F CB -1.374 37.603 39.000 -0.038 0.000 1.028 24 F HN 0.261 nan 8.300 nan 0.000 0.492 25 G N -0.160 108.725 108.800 0.141 0.000 2.545 25 G HA2 -0.354 3.606 3.960 0.000 0.000 0.217 25 G HA3 -0.354 3.606 3.960 0.000 0.000 0.217 25 G C 1.732 176.653 174.900 0.036 0.000 1.218 25 G CA 2.089 47.216 45.100 0.046 0.000 0.787 25 G HN 0.385 nan 8.290 nan 0.000 0.571 26 T N -0.677 113.893 114.554 0.028 0.000 2.897 26 T HA -0.104 4.246 4.350 0.000 0.000 0.271 26 T C 2.232 176.955 174.700 0.038 0.000 1.084 26 T CA 1.744 63.857 62.100 0.022 0.000 1.123 26 T CB -0.343 68.529 68.868 0.008 0.000 0.865 26 T HN 0.032 nan 8.240 nan 0.000 0.496 27 V N 1.850 121.807 119.914 0.071 0.000 2.270 27 V HA -0.154 3.966 4.120 0.000 0.000 0.245 27 V C 3.032 179.137 176.094 0.019 0.000 1.043 27 V CA 2.266 64.601 62.300 0.058 0.000 1.014 27 V CB -1.397 30.487 31.823 0.102 0.000 0.645 27 V HN 0.589 nan 8.190 nan 0.000 0.447 28 T N 0.733 115.289 114.554 0.004 0.000 2.624 28 T HA -0.313 4.037 4.350 0.000 0.000 0.266 28 T C 1.932 176.634 174.700 0.004 0.000 1.050 28 T CA 2.028 64.124 62.100 -0.006 0.000 1.163 28 T CB -1.124 67.738 68.868 -0.009 0.000 0.861 28 T HN 0.636 nan 8.240 nan 0.000 0.443 29 G N 0.968 109.772 108.800 0.007 0.000 2.556 29 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 29 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 29 G C 1.709 176.614 174.900 0.009 0.000 1.156 29 G CA 1.303 46.405 45.100 0.005 0.000 0.766 29 G HN 0.488 nan 8.290 nan 0.000 0.583 30 V N 1.312 121.234 119.914 0.013 0.000 2.407 30 V HA -0.097 4.023 4.120 0.000 0.000 0.248 30 V C 3.288 179.393 176.094 0.018 0.000 1.055 30 V CA 2.068 64.377 62.300 0.015 0.000 1.049 30 V CB -0.777 31.056 31.823 0.017 0.000 0.662 30 V HN 0.535 nan 8.190 nan 0.000 0.455 31 A N -0.069 122.758 122.820 0.012 0.000 1.873 31 A HA -0.117 4.203 4.320 0.000 0.000 0.215 31 A C 2.180 179.780 177.584 0.027 0.000 1.186 31 A CA 1.721 53.765 52.037 0.012 0.000 0.616 31 A CB -0.480 18.519 19.000 -0.002 0.000 0.823 31 A HN 0.497 nan 8.150 nan 0.000 0.442 32 L N -0.555 120.685 121.223 0.029 0.000 2.005 32 L HA -0.050 4.290 4.340 0.000 0.000 0.207 32 L C 2.871 179.785 176.870 0.074 0.000 1.072 32 L CA 1.036 55.906 54.840 0.051 0.000 0.744 32 L CB -1.310 40.772 42.059 0.038 0.000 0.895 32 L HN 0.455 nan 8.230 nan 0.000 0.433 33 G N 0.404 109.232 108.800 0.046 0.000 2.766 33 G HA2 -0.424 3.536 3.960 0.000 0.000 0.222 33 G HA3 -0.424 3.536 3.960 0.000 0.000 0.222 33 G C 1.717 176.673 174.900 0.095 0.000 1.225 33 G CA 1.655 46.788 45.100 0.054 0.000 0.784 33 G HN 0.506 nan 8.290 nan 0.000 0.631 34 A N 0.066 122.926 122.820 0.066 0.000 1.883 34 A HA 0.008 4.328 4.320 0.000 0.000 0.217 34 A C 2.498 180.130 177.584 0.080 0.000 1.186 34 A CA 1.926 54.001 52.037 0.063 0.000 0.624 34 A CB -0.563 18.459 19.000 0.037 0.000 0.822 34 A HN 0.398 nan 8.150 nan 0.000 0.444 35 L N -1.776 119.496 121.223 0.082 0.000 2.089 35 L HA -0.251 4.089 4.340 0.000 0.000 0.213 35 L C 2.420 179.365 176.870 0.125 0.000 1.079 35 L CA 2.294 57.189 54.840 0.091 0.000 0.758 35 L CB -0.744 41.362 42.059 0.080 0.000 0.891 35 L HN 0.627 nan 8.230 nan 0.000 0.433 36 Y N 1.141 121.464 120.300 0.038 0.000 2.097 36 Y HA -0.188 4.362 4.550 0.000 0.000 0.282 36 Y C -0.556 175.383 175.900 0.064 0.000 1.152 36 Y CA 1.851 59.978 58.100 0.046 0.000 1.136 36 Y CB -1.642 36.838 38.460 0.033 0.000 0.975 36 Y HN 0.204 nan 8.280 nan 0.000 0.498 37 P HA -0.159 nan 4.420 nan 0.000 0.219 37 P C 1.852 179.113 177.300 -0.064 0.000 1.150 37 P CA 1.186 64.207 63.100 -0.132 0.000 0.814 37 P CB -0.196 31.527 31.700 0.039 0.000 0.787 38 L N -0.527 120.693 121.223 -0.005 0.000 2.261 38 L HA -0.106 4.234 4.340 0.000 0.000 0.216 38 L C 2.203 179.190 176.870 0.196 0.000 1.114 38 L CA 1.567 56.440 54.840 0.056 0.000 0.777 38 L CB -0.904 41.197 42.059 0.070 0.000 0.910 38 L HN -0.207 nan 8.230 nan 0.000 0.440 39 V N -1.334 118.626 119.914 0.076 0.000 2.426 39 V HA -0.104 4.016 4.120 0.000 0.000 0.242 39 V C 2.473 178.623 176.094 0.094 0.000 1.036 39 V CA 0.946 63.324 62.300 0.130 0.000 1.044 39 V CB -0.420 31.416 31.823 0.023 0.000 0.688 39 V HN 0.294 nan 8.190 nan 0.000 0.462 40 K N -0.405 119.930 120.400 -0.109 0.000 2.211 40 K HA -0.226 4.094 4.320 0.000 0.000 0.204 40 K C 2.026 178.611 176.600 -0.025 0.000 1.047 40 K CA 1.670 57.878 56.287 -0.132 0.000 0.935 40 K CB -0.451 31.843 32.500 -0.343 0.000 0.728 40 K HN 0.627 nan 8.250 nan 0.000 0.452 41 Y N 0.550 120.778 120.300 -0.119 0.000 2.097 41 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 41 Y C 1.968 177.736 175.900 -0.219 0.000 1.152 41 Y CA 1.760 59.742 58.100 -0.196 0.000 1.136 41 Y CB -0.576 37.699 38.460 -0.308 0.000 0.975 41 Y HN -0.081 nan 8.280 nan 0.000 0.498 42 F N 0.149 120.166 119.950 0.112 0.000 2.293 42 F HA -0.062 4.465 4.527 0.000 0.000 0.300 42 F C 0.793 176.557 175.800 -0.059 0.000 1.086 42 F CA 0.550 58.568 58.000 0.031 0.000 1.375 42 F CB -0.316 38.745 39.000 0.101 0.000 1.045 42 F HN -0.110 nan 8.300 nan 0.000 0.516 43 I N 2.585 123.213 120.570 0.097 0.000 2.421 43 I HA 0.071 4.241 4.170 0.000 0.000 0.291 43 I C -1.876 174.218 176.117 -0.037 0.000 1.089 43 I CA -1.839 59.481 61.300 0.032 0.000 1.354 43 I CB -0.027 37.985 38.000 0.019 0.000 1.413 43 I HN -0.215 nan 8.210 nan 0.000 0.513 44 P HA 0.131 nan 4.420 nan 0.000 0.268 44 P C -2.427 174.837 177.300 -0.061 0.000 1.208 44 P CA -1.039 62.023 63.100 -0.064 0.000 0.777 44 P CB -0.456 31.224 31.700 -0.034 0.000 0.875 45 P HA 0.035 nan 4.420 nan 0.000 0.264 45 P C -0.045 177.233 177.300 -0.036 0.000 1.193 45 P CA 0.146 63.209 63.100 -0.060 0.000 0.763 45 P CB 0.101 31.759 31.700 -0.069 0.000 0.810 46 S N 1.826 117.511 115.700 -0.025 0.000 2.430 46 S HA 0.252 4.722 4.470 0.000 0.000 0.282 46 S C 1.531 176.123 174.600 -0.013 0.000 1.186 46 S CA -0.073 58.118 58.200 -0.014 0.000 1.060 46 S CB 0.547 63.744 63.200 -0.005 0.000 0.966 46 S HN 0.544 nan 8.310 nan 0.000 0.501 47 G N 3.341 112.134 108.800 -0.012 0.000 2.394 47 G HA2 0.052 4.012 3.960 0.000 0.000 0.215 47 G HA3 0.052 4.012 3.960 0.000 0.000 0.215 47 G C 1.328 176.223 174.900 -0.008 0.000 1.165 47 G CA 0.223 45.316 45.100 -0.012 0.000 0.784 47 G HN 0.974 nan 8.290 nan 0.000 0.535 48 G N 1.076 109.874 108.800 -0.004 0.000 2.564 48 G HA2 0.092 4.052 3.960 0.000 0.000 0.217 48 G HA3 0.092 4.052 3.960 0.000 0.000 0.217 48 G C 1.621 176.521 174.900 0.000 0.000 1.120 48 G CA 1.275 46.375 45.100 -0.000 0.000 0.752 48 G HN 0.826 nan 8.290 nan 0.000 0.558 49 A N -0.852 121.966 122.820 -0.003 0.000 2.722 49 A HA -0.189 4.131 4.320 0.000 0.000 0.331 49 A C 1.277 178.861 177.584 -0.000 0.000 1.052 49 A CA 2.230 54.266 52.037 -0.003 0.000 1.262 49 A CB -1.303 17.693 19.000 -0.007 0.000 0.594 49 A HN 0.825 nan 8.150 nan 0.000 0.441 55 T N 2.156 116.708 114.554 -0.004 0.000 2.769 55 T HA 0.596 4.946 4.350 0.000 0.000 0.293 55 T C 1.013 175.711 174.700 -0.005 0.000 0.931 55 T CA 0.312 62.409 62.100 -0.005 0.000 1.139 55 T CB -0.043 68.823 68.868 -0.002 0.000 0.881 55 T HN 1.017 nan 8.240 nan 0.000 0.532 56 A N 4.805 127.621 122.820 -0.006 0.000 2.609 56 A HA 0.252 4.572 4.320 0.000 0.000 0.235 56 A C 0.515 178.107 177.584 0.013 0.000 1.092 56 A CA 0.482 52.520 52.037 0.000 0.000 0.780 56 A CB 0.144 19.144 19.000 0.001 0.000 1.031 56 A HN 0.829 nan 8.150 nan 0.000 0.515 57 K N -0.273 120.138 120.400 0.019 0.000 2.546 57 K HA 0.351 4.671 4.320 0.000 0.000 0.264 57 K C -1.625 174.991 176.600 0.026 0.000 0.937 57 K CA -0.756 55.544 56.287 0.020 0.000 0.833 57 K CB 1.913 34.416 32.500 0.005 0.000 1.378 57 K HN 0.759 nan 8.250 nan 0.000 0.432 58 D N 1.198 121.616 120.400 0.030 0.000 2.340 58 D HA 0.148 4.788 4.640 0.000 0.000 0.251 58 D C 0.765 177.071 176.300 0.010 0.000 1.080 58 D CA -0.323 53.695 54.000 0.029 0.000 0.971 58 D CB 1.088 41.910 40.800 0.037 0.000 1.137 58 D HN 0.305 nan 8.370 nan 0.000 0.475 59 K N 1.983 122.385 120.400 0.004 0.000 2.001 59 K HA -0.215 4.105 4.320 0.000 0.000 0.223 59 K C 2.074 178.672 176.600 -0.003 0.000 1.055 59 K CA 1.505 57.789 56.287 -0.005 0.000 0.965 59 K CB -1.385 31.113 32.500 -0.003 0.000 0.730 59 K HN 0.417 nan 8.250 nan 0.000 0.449 60 L N -0.095 121.129 121.223 0.002 0.000 2.034 60 L HA -0.181 4.159 4.340 0.000 0.000 0.217 60 L C 1.890 178.761 176.870 0.002 0.000 1.077 60 L CA 2.327 57.168 54.840 0.003 0.000 0.769 60 L CB -0.954 41.108 42.059 0.005 0.000 0.890 60 L HN 0.704 nan 8.230 nan 0.000 0.435 61 G N -2.489 106.315 108.800 0.006 0.000 2.240 61 G HA2 -0.150 3.810 3.960 0.000 0.000 0.181 61 G HA3 -0.150 3.810 3.960 0.000 0.000 0.181 61 G C -0.269 174.637 174.900 0.011 0.000 1.028 61 G CA -0.580 44.523 45.100 0.005 0.000 0.760 61 G HN 0.241 nan 8.290 nan 0.000 0.508 62 N N 1.200 119.912 118.700 0.019 0.000 2.456 62 N HA 0.202 4.942 4.740 0.000 0.000 0.288 62 N C 0.170 175.701 175.510 0.037 0.000 1.059 62 N CA -0.567 52.498 53.050 0.025 0.000 0.946 62 N CB 0.714 39.217 38.487 0.028 0.000 1.150 62 N HN 0.169 nan 8.380 nan 0.000 0.479 63 N N 1.104 119.823 118.700 0.032 0.000 3.026 63 N HA -0.057 4.683 4.740 0.000 0.000 0.320 63 N C -0.203 175.339 175.510 0.054 0.000 1.260 63 N CA 0.164 53.235 53.050 0.034 0.000 1.139 63 N CB -0.147 38.353 38.487 0.021 0.000 1.416 63 N HN 0.321 nan 8.380 nan 0.000 0.565 64 V N 1.016 120.984 119.914 0.091 0.000 3.890 64 V HA -0.258 3.862 4.120 0.000 0.000 0.277 64 V C 0.871 177.033 176.094 0.113 0.000 1.288 64 V CA 1.228 63.627 62.300 0.165 0.000 1.306 64 V CB -0.593 31.357 31.823 0.213 0.000 0.824 64 V HN 0.371 nan 8.190 nan 0.000 0.371 65 K N 4.758 125.226 120.400 0.114 0.000 2.285 65 K HA 0.255 4.575 4.320 0.000 0.000 0.286 65 K C 1.044 177.692 176.600 0.081 0.000 1.072 65 K CA -0.228 56.101 56.287 0.071 0.000 0.913 65 K CB 1.588 34.120 32.500 0.053 0.000 1.067 65 K HN 0.532 nan 8.250 nan 0.000 0.479 66 V N 2.082 122.005 119.914 0.014 0.000 2.794 66 V HA -0.252 3.868 4.120 0.000 0.000 0.260 66 V C 1.688 177.791 176.094 0.016 0.000 1.103 66 V CA 1.816 64.083 62.300 -0.056 0.000 1.125 66 V CB -0.598 31.161 31.823 -0.105 0.000 0.702 66 V HN 0.604 nan 8.190 nan 0.000 0.494 67 S N 0.440 116.173 115.700 0.055 0.000 2.441 67 S HA 0.001 4.471 4.470 0.000 0.000 0.224 67 S C 1.713 176.367 174.600 0.091 0.000 1.043 67 S CA 0.559 58.792 58.200 0.056 0.000 0.948 67 S CB -0.124 63.096 63.200 0.032 0.000 0.810 67 S HN 0.747 nan 8.310 nan 0.000 0.504 68 K N 0.931 121.398 120.400 0.112 0.000 2.498 68 K HA 0.251 4.571 4.320 0.000 0.000 0.207 68 K C 0.613 177.330 176.600 0.195 0.000 1.033 68 K CA -0.308 56.046 56.287 0.112 0.000 1.138 68 K CB -0.409 32.126 32.500 0.057 0.000 0.860 68 K HN 0.485 nan 8.250 nan 0.000 0.490 69 F N 0.429 120.421 119.950 0.070 0.000 2.343 69 F HA 0.091 4.618 4.527 0.000 0.000 0.286 69 F C 1.703 177.583 175.800 0.132 0.000 1.057 69 F CA -0.389 57.701 58.000 0.149 0.000 1.365 69 F CB 0.195 39.264 39.000 0.116 0.000 1.114 69 F HN 0.004 nan 8.300 nan 0.000 0.545 70 L N 1.398 122.880 121.223 0.431 0.000 1.952 70 L HA -0.340 4.000 4.340 0.000 0.000 0.236 70 L C 2.150 179.163 176.870 0.238 0.000 1.092 70 L CA 2.438 57.429 54.840 0.252 0.000 0.817 70 L CB -0.924 41.190 42.059 0.092 0.000 0.907 70 L HN 0.259 nan 8.230 nan 0.000 0.438 71 E N -0.713 119.569 120.200 0.136 0.000 2.571 71 E HA -0.379 3.971 4.350 0.000 0.000 0.249 71 E C 1.580 178.196 176.600 0.027 0.000 1.061 71 E CA 2.595 59.038 56.400 0.072 0.000 1.264 71 E CB -0.476 29.254 29.700 0.050 0.000 1.145 71 E HN 0.753 nan 8.360 nan 0.000 0.484 72 S N -0.332 115.355 115.700 -0.023 0.000 2.557 72 S HA 0.112 4.582 4.470 0.000 0.000 0.223 72 S C 0.307 174.683 174.600 -0.373 0.000 0.969 72 S CA -0.348 57.748 58.200 -0.172 0.000 0.927 72 S CB 0.195 63.269 63.200 -0.211 0.000 0.806 72 S HN 0.202 nan 8.310 nan 0.000 0.489 73 H N 0.917 119.952 119.070 -0.058 0.000 2.693 73 H HA 0.516 5.072 4.556 0.000 0.000 0.348 73 H C 0.013 175.340 175.328 -0.001 0.000 1.222 73 H CA -0.813 55.188 56.048 -0.078 0.000 1.270 73 H CB 0.984 30.625 29.762 -0.202 0.000 1.798 73 H HN 0.058 nan 8.280 nan 0.000 0.592 74 N N -0.449 118.331 118.700 0.132 0.000 2.929 74 N HA 0.449 5.189 4.740 0.000 0.000 0.301 74 N C -0.835 174.714 175.510 0.065 0.000 1.344 74 N CA -0.326 52.769 53.050 0.075 0.000 0.726 74 N CB 0.245 38.758 38.487 0.043 0.000 1.192 74 N HN 0.650 nan 8.380 nan 0.000 0.444 75 A N -1.186 121.656 122.820 0.036 0.000 2.409 75 A HA 0.606 4.926 4.320 0.000 0.000 0.300 75 A C 0.498 178.080 177.584 -0.004 0.000 1.273 75 A CA 0.192 52.239 52.037 0.018 0.000 0.774 75 A CB 0.117 19.128 19.000 0.018 0.000 1.144 75 A HN 0.785 nan 8.150 nan 0.000 0.472 76 G N 1.974 110.752 108.800 -0.037 0.000 2.259 76 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 76 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 76 G C 0.164 174.993 174.900 -0.119 0.000 1.001 76 G CA 0.119 45.171 45.100 -0.081 0.000 0.627 76 G HN 0.788 nan 8.290 nan 0.000 0.501 77 D N 1.245 121.612 120.400 -0.054 0.000 2.438 77 D HA 0.339 4.979 4.640 0.000 0.000 0.230 77 D C 1.078 177.286 176.300 -0.154 0.000 1.248 77 D CA 1.019 54.989 54.000 -0.050 0.000 0.883 77 D CB 0.174 40.987 40.800 0.022 0.000 1.233 77 D HN 0.760 nan 8.370 nan 0.000 0.500 78 R N -0.479 119.926 120.500 -0.159 0.000 2.659 78 R HA 0.474 4.814 4.340 0.000 0.000 0.290 78 R C -1.664 174.613 176.300 -0.037 0.000 1.253 78 R CA -0.837 55.143 56.100 -0.199 0.000 1.010 78 R CB 0.005 30.005 30.300 -0.500 0.000 1.236 78 R HN 0.089 nan 8.270 nan 0.000 0.413 79 V N 1.420 121.353 119.914 0.031 0.000 2.540 79 V HA 0.489 4.609 4.120 0.000 0.000 0.302 79 V C 0.750 176.938 176.094 0.157 0.000 1.035 79 V CA -1.258 61.078 62.300 0.060 0.000 0.873 79 V CB 1.744 33.386 31.823 -0.301 0.000 0.992 79 V HN 0.596 nan 8.190 nan 0.000 0.428 80 L N 3.590 124.904 121.223 0.153 0.000 2.492 80 L HA 0.481 4.821 4.340 0.000 0.000 0.280 80 L C -0.410 176.448 176.870 -0.021 0.000 1.240 80 L CA 0.242 55.062 54.840 -0.032 0.000 0.831 80 L CB 0.902 42.860 42.059 -0.169 0.000 1.100 80 L HN 0.614 nan 8.230 nan 0.000 0.505 81 V N 0.792 120.676 119.914 -0.050 0.000 2.859 81 V HA 0.014 4.134 4.120 0.000 0.000 0.276 81 V C -0.679 175.391 176.094 -0.040 0.000 1.496 81 V CA -0.996 61.298 62.300 -0.011 0.000 0.929 81 V CB 1.473 33.315 31.823 0.031 0.000 1.147 81 V HN 0.737 nan 8.190 nan 0.000 0.449 82 Q N 3.030 122.809 119.800 -0.034 0.000 2.436 82 Q HA 0.133 4.473 4.340 0.000 0.000 0.292 82 Q C 1.126 177.099 176.000 -0.045 0.000 1.229 82 Q CA 0.860 56.636 55.803 -0.044 0.000 1.008 82 Q CB 0.499 29.220 28.738 -0.029 0.000 1.220 82 Q HN 0.973 nan 8.270 nan 0.000 0.432 83 G N 2.375 111.135 108.800 -0.067 0.000 2.467 83 G HA2 0.258 4.218 3.960 0.000 0.000 0.243 83 G HA3 0.258 4.218 3.960 0.000 0.000 0.243 83 G C -0.180 174.684 174.900 -0.061 0.000 1.521 83 G CA -0.530 44.529 45.100 -0.069 0.000 1.055 83 G HN 0.468 nan 8.290 nan 0.000 0.553 84 L N -2.062 119.119 121.223 -0.070 0.000 2.344 84 L HA 0.632 4.972 4.340 0.000 0.000 0.272 84 L C 0.895 177.730 176.870 -0.058 0.000 1.035 84 L CA -0.845 53.962 54.840 -0.054 0.000 0.807 84 L CB 1.290 43.321 42.059 -0.047 0.000 1.237 84 L HN 0.823 nan 8.230 nan 0.000 0.442 85 K N 1.393 121.768 120.400 -0.041 0.000 3.349 85 K HA -0.221 4.099 4.320 0.000 0.000 0.310 85 K C 0.973 177.549 176.600 -0.041 0.000 1.267 85 K CA 1.023 57.288 56.287 -0.036 0.000 0.920 85 K CB -1.509 30.969 32.500 -0.036 0.000 1.240 85 K HN 1.525 nan 8.250 nan 0.000 0.453 86 G N 0.073 108.847 108.800 -0.044 0.000 2.180 86 G HA2 -0.331 3.629 3.960 0.000 0.000 0.263 86 G HA3 -0.331 3.629 3.960 0.000 0.000 0.263 86 G C -0.168 174.697 174.900 -0.058 0.000 0.989 86 G CA 0.554 45.627 45.100 -0.045 0.000 0.692 86 G HN 0.586 nan 8.290 nan 0.000 0.526 87 D N 1.249 121.606 120.400 -0.071 0.000 2.472 87 D HA 0.327 4.967 4.640 0.000 0.000 0.237 87 D C -1.922 174.309 176.300 -0.115 0.000 1.141 87 D CA -0.557 53.388 54.000 -0.091 0.000 0.875 87 D CB 0.751 41.489 40.800 -0.103 0.000 1.192 87 D HN 0.172 nan 8.370 nan 0.000 0.450 88 P HA 0.153 nan 4.420 nan 0.000 0.276 88 P C -0.772 176.397 177.300 -0.218 0.000 1.235 88 P CA -0.196 62.802 63.100 -0.171 0.000 0.772 88 P CB 0.742 32.322 31.700 -0.200 0.000 0.871 89 T N 3.226 117.671 114.554 -0.183 0.000 2.847 89 T HA 0.285 4.635 4.350 0.000 0.000 0.291 89 T C -0.541 174.106 174.700 -0.089 0.000 0.998 89 T CA -0.339 61.667 62.100 -0.158 0.000 0.967 89 T CB 0.073 68.873 68.868 -0.113 0.000 0.954 89 T HN 0.194 nan 8.240 nan 0.000 0.441 90 Y N 3.089 123.346 120.300 -0.072 0.000 2.677 90 Y HA 0.145 4.695 4.550 0.000 0.000 0.335 90 Y C 0.764 176.623 175.900 -0.067 0.000 1.162 90 Y CA -0.373 57.704 58.100 -0.039 0.000 1.483 90 Y CB 0.141 38.603 38.460 0.003 0.000 1.209 90 Y HN 0.473 nan 8.280 nan 0.000 0.528 91 I N 5.206 125.858 120.570 0.137 0.000 2.312 91 I HA 0.136 4.306 4.170 0.000 0.000 0.290 91 I C -0.695 175.432 176.117 0.017 0.000 1.008 91 I CA -0.713 60.606 61.300 0.032 0.000 1.226 91 I CB 1.087 39.107 38.000 0.034 0.000 1.371 91 I HN 0.241 nan 8.210 nan 0.000 0.468 92 V N 7.887 127.743 119.914 -0.097 0.000 2.389 92 V HA 0.079 4.199 4.120 0.000 0.000 0.264 92 V C 0.375 176.423 176.094 -0.078 0.000 1.049 92 V CA -0.578 61.644 62.300 -0.131 0.000 0.932 92 V CB 1.101 32.791 31.823 -0.221 0.000 1.011 92 V HN 0.380 nan 8.190 nan 0.000 0.475 93 V N 5.162 125.071 119.914 -0.009 0.000 2.421 93 V HA 0.126 4.246 4.120 0.000 0.000 0.271 93 V C 0.545 176.627 176.094 -0.020 0.000 1.031 93 V CA -0.003 62.316 62.300 0.030 0.000 1.032 93 V CB 0.092 31.991 31.823 0.126 0.000 1.009 93 V HN 0.914 nan 8.190 nan 0.000 0.477 94 E N 2.988 123.175 120.200 -0.022 0.000 2.314 94 E HA 0.267 4.617 4.350 0.000 0.000 0.262 94 E C 0.829 177.425 176.600 -0.007 0.000 1.093 94 E CA -0.224 56.161 56.400 -0.025 0.000 0.908 94 E CB 1.045 30.735 29.700 -0.017 0.000 1.091 94 E HN 0.766 nan 8.360 nan 0.000 0.425 95 S N 1.916 117.613 115.700 -0.006 0.000 2.851 95 S HA 0.091 4.561 4.470 0.000 0.000 0.227 95 S C 0.246 174.852 174.600 0.009 0.000 0.958 95 S CA 0.145 58.347 58.200 0.003 0.000 0.990 95 S CB -0.133 63.070 63.200 0.004 0.000 0.790 95 S HN 0.329 nan 8.310 nan 0.000 0.509 96 K N 1.838 122.243 120.400 0.009 0.000 3.207 96 K HA 0.115 4.435 4.320 0.000 0.000 0.166 96 K C -1.367 175.239 176.600 0.009 0.000 1.079 96 K CA -0.257 56.036 56.287 0.010 0.000 0.818 96 K CB 0.621 33.126 32.500 0.009 0.000 0.967 96 K HN 0.283 nan 8.250 nan 0.000 0.594 97 E N 0.918 121.126 120.200 0.014 0.000 2.672 97 E HA 0.017 4.367 4.350 0.000 0.000 0.234 97 E C 0.034 176.639 176.600 0.007 0.000 1.162 97 E CA 0.051 56.461 56.400 0.016 0.000 0.952 97 E CB 0.179 29.901 29.700 0.037 0.000 0.987 97 E HN 0.382 nan 8.360 nan 0.000 0.507 98 A N 3.773 126.589 122.820 -0.007 0.000 2.858 98 A HA 0.764 5.084 4.320 0.000 0.000 0.232 98 A C -0.007 177.551 177.584 -0.043 0.000 1.258 98 A CA -1.038 50.983 52.037 -0.026 0.000 0.909 98 A CB 0.569 19.553 19.000 -0.027 0.000 1.491 98 A HN 0.614 nan 8.150 nan 0.000 0.472 99 I N -0.984 119.542 120.570 -0.073 0.000 2.612 99 I HA 0.464 4.634 4.170 0.000 0.000 0.295 99 I C 0.290 176.370 176.117 -0.062 0.000 1.011 99 I CA -0.736 60.507 61.300 -0.095 0.000 1.326 99 I CB 0.588 38.495 38.000 -0.155 0.000 1.427 99 I HN 0.468 nan 8.210 nan 0.000 0.537 100 R N 2.554 123.008 120.500 -0.077 0.000 2.734 100 R HA 0.032 4.372 4.340 0.000 0.000 0.266 100 R C 0.363 176.655 176.300 -0.013 0.000 1.044 100 R CA -0.433 55.636 56.100 -0.053 0.000 1.128 100 R CB 0.494 30.693 30.300 -0.167 0.000 1.010 100 R HN 0.672 nan 8.270 nan 0.000 0.461 101 D N 1.498 121.971 120.400 0.122 0.000 2.081 101 D HA -0.160 4.480 4.640 0.000 0.000 0.194 101 D C 0.732 177.174 176.300 0.238 0.000 0.986 101 D CA 1.646 55.745 54.000 0.165 0.000 0.837 101 D CB -0.588 40.328 40.800 0.192 0.000 0.985 101 D HN 0.586 nan 8.370 nan 0.000 0.448 102 Y N 0.206 120.596 120.300 0.150 0.000 2.304 102 Y HA 0.590 5.140 4.550 0.000 0.000 0.327 102 Y C 0.634 176.592 175.900 0.096 0.000 1.209 102 Y CA -1.301 56.932 58.100 0.222 0.000 1.299 102 Y CB 0.955 39.599 38.460 0.306 0.000 1.249 102 Y HN -0.084 nan 8.280 nan 0.000 0.519 103 G N 3.200 111.959 108.800 -0.068 0.000 2.389 103 G HA2 0.520 4.480 3.960 0.000 0.000 0.317 103 G HA3 0.520 4.480 3.960 0.000 0.000 0.317 103 G C -1.053 173.782 174.900 -0.109 0.000 1.137 103 G CA -1.149 43.850 45.100 -0.167 0.000 0.870 103 G HN 0.810 nan 8.290 nan 0.000 0.496 104 I N 1.917 122.422 120.570 -0.108 0.000 2.269 104 I HA 0.055 4.225 4.170 0.000 0.000 0.293 104 I C 0.531 176.563 176.117 -0.142 0.000 1.106 104 I CA -0.532 60.722 61.300 -0.077 0.000 1.248 104 I CB 0.463 38.449 38.000 -0.024 0.000 1.444 104 I HN 0.516 nan 8.210 nan 0.000 0.497 105 N N 4.700 123.268 118.700 -0.220 0.000 2.411 105 N HA 0.042 4.782 4.740 0.000 0.000 0.265 105 N C 1.111 176.466 175.510 -0.258 0.000 1.266 105 N CA 0.255 53.160 53.050 -0.241 0.000 0.889 105 N CB 1.062 39.377 38.487 -0.287 0.000 1.069 105 N HN 0.702 nan 8.380 nan 0.000 0.476 106 A N 3.445 126.104 122.820 -0.268 0.000 2.208 106 A HA 0.097 4.417 4.320 0.000 0.000 0.209 106 A C 0.336 177.764 177.584 -0.261 0.000 1.161 106 A CA 0.003 51.846 52.037 -0.323 0.000 0.782 106 A CB -0.148 18.543 19.000 -0.516 0.000 0.816 106 A HN 0.497 nan 8.150 nan 0.000 0.477 107 V N 1.299 121.097 119.914 -0.192 0.000 2.555 107 V HA 0.195 4.315 4.120 0.000 0.000 0.286 107 V C 1.138 177.174 176.094 -0.098 0.000 1.044 107 V CA -0.949 61.280 62.300 -0.117 0.000 1.026 107 V CB -0.372 31.413 31.823 -0.064 0.000 0.981 107 V HN 0.580 nan 8.190 nan 0.000 0.480 108 c N 3.261 121.839 118.600 -0.036 0.000 2.560 108 c HA 0.487 5.058 4.570 0.000 0.000 0.334 108 c C 1.526 175.695 174.090 0.133 0.000 1.404 108 c CA 0.386 56.763 56.329 0.080 0.000 2.410 108 c CB 0.805 43.475 42.510 0.267 0.000 2.268 108 c HN 0.934 nan 8.230 nan 0.000 0.673 109 T N -1.865 112.825 114.554 0.226 0.000 3.043 109 T HA 0.147 4.497 4.350 0.000 0.000 0.272 109 T C 1.080 175.851 174.700 0.118 0.000 0.990 109 T CA 0.357 62.529 62.100 0.119 0.000 0.897 109 T CB -0.699 68.239 68.868 0.116 0.000 1.111 109 T HN 0.852 nan 8.240 nan 0.000 0.529 110 H N 0.607 119.721 119.070 0.074 0.000 3.342 110 H HA 0.093 4.649 4.556 0.000 0.000 0.313 110 H C 0.629 175.984 175.328 0.046 0.000 1.025 110 H CA 0.765 56.841 56.048 0.047 0.000 1.245 110 H CB 0.136 29.953 29.762 0.092 0.000 1.720 110 H HN 0.074 nan 8.280 nan 0.000 0.952 111 L N 0.467 121.453 121.223 -0.394 0.000 2.741 111 L HA 0.250 4.590 4.340 0.000 0.000 0.237 111 L C 0.994 177.838 176.870 -0.042 0.000 1.178 111 L CA 0.912 55.625 54.840 -0.211 0.000 0.973 111 L CB 0.001 41.917 42.059 -0.237 0.000 1.255 111 L HN 0.844 nan 8.230 nan 0.000 0.498 112 G N -0.341 108.473 108.800 0.024 0.000 2.401 112 G HA2 -0.249 3.711 3.960 0.000 0.000 0.283 112 G HA3 -0.249 3.711 3.960 0.000 0.000 0.283 112 G C 0.290 175.199 174.900 0.015 0.000 1.117 112 G CA 0.008 45.125 45.100 0.028 0.000 1.051 112 G HN 0.323 nan 8.290 nan 0.000 0.510 113 c N -0.788 117.832 118.600 0.033 0.000 2.563 113 c HA 0.575 5.145 4.570 0.000 0.000 0.358 113 c C 1.510 175.596 174.090 -0.007 0.000 1.336 113 c CA -0.621 55.714 56.329 0.010 0.000 2.454 113 c CB 1.459 43.980 42.510 0.020 0.000 2.448 113 c HN 0.624 nan 8.230 nan 0.000 0.670 114 V N 2.748 122.646 119.914 -0.027 0.000 2.432 114 V HA 0.247 4.367 4.120 0.000 0.000 0.271 114 V C -0.076 176.009 176.094 -0.015 0.000 1.046 114 V CA 0.201 62.462 62.300 -0.065 0.000 0.945 114 V CB 1.096 32.863 31.823 -0.094 0.000 0.992 114 V HN 0.669 nan 8.190 nan 0.000 0.471 115 V N 10.075 129.976 119.914 -0.021 0.000 2.465 115 V HA 0.377 4.497 4.120 0.000 0.000 0.279 115 V C -2.003 174.306 176.094 0.359 0.000 1.045 115 V CA -1.532 60.831 62.300 0.105 0.000 0.938 115 V CB 1.502 33.322 31.823 -0.006 0.000 0.986 115 V HN 0.782 nan 8.190 nan 0.000 0.467 116 P HA 0.038 nan 4.420 nan 0.000 0.285 116 P C -0.301 177.292 177.300 0.488 0.000 1.259 116 P CA -0.653 62.730 63.100 0.472 0.000 0.794 116 P CB 0.862 32.704 31.700 0.237 0.000 0.940 117 W N 5.749 127.156 121.300 0.177 0.000 2.774 117 W HA 0.004 4.664 4.660 0.000 0.000 0.353 117 W C 0.140 176.583 176.519 -0.125 0.000 1.373 117 W CA 0.087 57.293 57.345 -0.232 0.000 1.432 117 W CB -0.153 29.000 29.460 -0.511 0.000 1.545 117 W HN 0.362 nan 8.180 nan 0.000 0.531 118 N N 5.139 123.389 118.700 -0.750 0.000 2.406 118 N HA 0.039 4.779 4.740 0.000 0.000 0.269 118 N C 0.968 175.815 175.510 -1.105 0.000 1.210 118 N CA 0.770 53.403 53.050 -0.695 0.000 0.966 118 N CB 1.095 39.301 38.487 -0.467 0.000 1.293 118 N HN 0.486 nan 8.380 nan 0.000 0.491 119 A N 4.033 126.486 122.820 -0.611 0.000 1.978 119 A HA -0.130 4.190 4.320 0.000 0.000 0.220 119 A C 2.055 179.569 177.584 -0.117 0.000 1.170 119 A CA 1.860 53.802 52.037 -0.159 0.000 0.636 119 A CB -0.522 18.548 19.000 0.118 0.000 0.810 119 A HN 0.730 nan 8.150 nan 0.000 0.448 120 A N 0.213 122.925 122.820 -0.181 0.000 1.821 120 A HA -0.097 4.223 4.320 0.000 0.000 0.215 120 A C 1.627 179.122 177.584 -0.148 0.000 1.214 120 A CA 1.324 53.292 52.037 -0.115 0.000 0.608 120 A CB -0.645 18.294 19.000 -0.102 0.000 0.862 120 A HN 0.534 nan 8.150 nan 0.000 0.448 121 E N 0.788 120.852 120.200 -0.226 0.000 2.461 121 E HA -0.005 4.345 4.350 0.000 0.000 0.196 121 E C -0.640 175.810 176.600 -0.250 0.000 1.129 121 E CA -0.098 56.182 56.400 -0.199 0.000 0.902 121 E CB -0.459 29.128 29.700 -0.189 0.000 0.963 121 E HN 0.466 nan 8.360 nan 0.000 0.503 122 N N 2.649 121.172 118.700 -0.294 0.000 2.726 122 N HA -0.238 4.502 4.740 0.000 0.000 0.287 122 N C -0.878 174.346 175.510 -0.477 0.000 1.052 122 N CA 1.247 54.169 53.050 -0.214 0.000 0.805 122 N CB -0.615 38.065 38.487 0.322 0.000 0.944 122 N HN 0.312 nan 8.380 nan 0.000 0.574 123 K N 1.138 120.545 120.400 -1.654 0.000 2.592 123 K HA 0.184 4.504 4.320 0.000 0.000 0.259 123 K C -1.388 174.754 176.600 -0.762 0.000 0.937 123 K CA -0.546 55.314 56.287 -0.711 0.000 0.874 123 K CB 0.546 32.857 32.500 -0.314 0.000 1.339 123 K HN -0.033 nan 8.250 nan 0.000 0.425 124 F N 3.354 123.297 119.950 -0.013 0.000 2.396 124 F HA 0.404 4.931 4.527 0.000 0.000 0.343 124 F C 0.217 176.097 175.800 0.133 0.000 1.104 124 F CA -0.208 57.847 58.000 0.092 0.000 1.161 124 F CB 1.163 40.315 39.000 0.252 0.000 1.146 124 F HN 0.273 nan 8.300 nan 0.000 0.522 125 K N 2.174 122.726 120.400 0.254 0.000 2.545 125 K HA 0.460 4.780 4.320 0.000 0.000 0.252 125 K C -1.459 175.250 176.600 0.182 0.000 0.948 125 K CA -0.678 55.731 56.287 0.203 0.000 0.827 125 K CB 1.439 33.986 32.500 0.079 0.000 1.128 125 K HN 0.599 nan 8.250 nan 0.000 0.429 126 c N 4.787 123.523 118.600 0.226 0.000 2.601 126 c HA 0.091 4.661 4.570 0.000 0.000 0.405 126 c C -1.055 173.091 174.090 0.094 0.000 1.441 126 c CA -0.950 55.485 56.329 0.176 0.000 1.555 126 c CB -0.450 42.209 42.510 0.249 0.000 2.450 126 c HN 0.720 nan 8.230 nan 0.000 0.614 127 P HA 0.057 nan 4.420 nan 0.000 0.236 127 P C 1.264 178.542 177.300 -0.037 0.000 1.177 127 P CA 0.645 63.753 63.100 0.013 0.000 0.773 127 P CB 0.047 31.756 31.700 0.014 0.000 0.878 128 c N -1.101 117.465 118.600 -0.057 0.000 2.548 128 c HA -0.078 4.492 4.570 0.000 0.000 0.284 128 c C 1.870 175.672 174.090 -0.480 0.000 1.252 128 c CA 1.257 57.437 56.329 -0.249 0.000 1.725 128 c CB -1.721 40.666 42.510 -0.205 0.000 2.098 128 c HN 0.366 nan 8.230 nan 0.000 0.471 129 H N -2.014 117.112 119.070 0.094 0.000 3.398 129 H HA 0.369 4.925 4.556 0.000 0.000 0.260 129 H C 1.205 176.529 175.328 -0.006 0.000 1.189 129 H CA 0.780 56.856 56.048 0.045 0.000 1.145 129 H CB 0.432 30.226 29.762 0.053 0.000 1.599 129 H HN 0.531 nan 8.280 nan 0.000 0.615 130 G N 0.540 109.400 108.800 0.101 0.000 2.624 130 G HA2 -0.261 3.699 3.960 0.000 0.000 0.190 130 G HA3 -0.261 3.699 3.960 0.000 0.000 0.190 130 G C 0.464 175.380 174.900 0.026 0.000 1.008 130 G CA -0.143 44.984 45.100 0.044 0.000 0.731 130 G HN 0.445 nan 8.290 nan 0.000 0.478 131 S N 0.438 116.153 115.700 0.025 0.000 2.563 131 S HA 0.561 5.032 4.470 0.000 0.000 0.284 131 S C -0.021 174.577 174.600 -0.004 0.000 1.331 131 S CA 0.357 58.526 58.200 -0.052 0.000 1.047 131 S CB 1.623 64.775 63.200 -0.079 0.000 0.859 131 S HN 0.599 nan 8.310 nan 0.000 0.514 132 Q N 0.603 120.317 119.800 -0.143 0.000 2.399 132 Q HA 0.710 5.050 4.340 0.000 0.000 0.276 132 Q C -1.705 174.213 176.000 -0.136 0.000 1.098 132 Q CA -0.662 55.142 55.803 0.003 0.000 0.827 132 Q CB 1.761 30.496 28.738 -0.005 0.000 1.386 132 Q HN 0.779 nan 8.270 nan 0.000 0.443 133 Y N -0.572 119.836 120.300 0.179 0.000 2.552 133 Y HA 0.228 4.778 4.550 0.000 0.000 0.337 133 Y C -0.618 175.500 175.900 0.362 0.000 1.094 133 Y CA -1.540 56.701 58.100 0.236 0.000 1.028 133 Y CB 1.141 39.750 38.460 0.248 0.000 1.321 133 Y HN 0.695 nan 8.280 nan 0.000 0.456 134 D N 0.243 120.921 120.400 0.464 0.000 2.398 134 D HA 0.053 4.694 4.640 0.000 0.000 0.247 134 D C 0.569 177.180 176.300 0.519 0.000 1.227 134 D CA -0.277 53.954 54.000 0.384 0.000 0.980 134 D CB 0.686 41.633 40.800 0.246 0.000 1.106 134 D HN 0.680 nan 8.370 nan 0.000 0.493 135 E N -1.079 119.365 120.200 0.406 0.000 2.483 135 E HA -0.158 4.192 4.350 0.000 0.000 0.205 135 E C 0.658 177.429 176.600 0.284 0.000 1.075 135 E CA 1.455 58.036 56.400 0.302 0.000 0.889 135 E CB -0.544 29.280 29.700 0.206 0.000 0.816 135 E HN 0.732 nan 8.360 nan 0.000 0.567 136 T N -5.941 108.865 114.554 0.419 0.000 3.100 136 T HA 0.377 4.727 4.350 0.000 0.000 0.255 136 T C 1.161 176.110 174.700 0.414 0.000 0.893 136 T CA 0.233 62.617 62.100 0.474 0.000 0.882 136 T CB 1.199 70.336 68.868 0.449 0.000 1.266 136 T HN 0.232 nan 8.240 nan 0.000 0.528 137 G N 1.646 110.660 108.800 0.358 0.000 4.259 137 G HA2 0.052 4.012 3.960 0.000 0.000 0.131 137 G HA3 0.052 4.012 3.960 0.000 0.000 0.131 137 G C -0.555 174.541 174.900 0.327 0.000 2.033 137 G CA -0.273 44.985 45.100 0.263 0.000 0.934 137 G HN 0.484 nan 8.290 nan 0.000 0.285 138 K N 2.501 123.026 120.400 0.209 0.000 2.325 138 K HA 0.130 4.450 4.320 0.000 0.000 0.258 138 K C 0.776 177.464 176.600 0.146 0.000 1.250 138 K CA 0.249 56.625 56.287 0.149 0.000 1.260 138 K CB -0.362 32.169 32.500 0.051 0.000 0.785 138 K HN 0.440 nan 8.250 nan 0.000 0.501 139 V N 6.925 126.901 119.914 0.104 0.000 3.009 139 V HA -0.218 3.902 4.120 0.000 0.000 0.267 139 V C 1.666 177.664 176.094 -0.160 0.000 0.967 139 V CA 0.817 63.031 62.300 -0.143 0.000 1.157 139 V CB -1.047 30.682 31.823 -0.155 0.000 0.806 139 V HN 0.772 nan 8.190 nan 0.000 0.452 140 I N 2.455 122.928 120.570 -0.162 0.000 2.429 140 I HA 0.047 4.217 4.170 0.000 0.000 0.247 140 I C 1.714 177.756 176.117 -0.125 0.000 1.099 140 I CA 0.851 62.099 61.300 -0.087 0.000 1.422 140 I CB 0.228 38.229 38.000 0.002 0.000 1.112 140 I HN 0.548 nan 8.210 nan 0.000 0.430 141 R N 0.065 120.458 120.500 -0.178 0.000 2.843 141 R HA 0.608 4.948 4.340 0.000 0.000 0.232 141 R C -0.127 176.041 176.300 -0.220 0.000 1.305 141 R CA -0.571 55.433 56.100 -0.160 0.000 1.096 141 R CB 0.208 30.443 30.300 -0.110 0.000 1.455 141 R HN 0.136 nan 8.270 nan 0.000 0.520 142 G N -0.568 108.127 108.800 -0.176 0.000 3.105 142 G HA2 0.428 4.388 3.960 0.000 0.000 0.277 142 G HA3 0.428 4.388 3.960 0.000 0.000 0.277 142 G C -2.168 172.614 174.900 -0.198 0.000 1.375 142 G CA -1.002 43.979 45.100 -0.199 0.000 0.962 142 G HN 0.239 nan 8.290 nan 0.000 0.541 143 P HA 0.114 nan 4.420 nan 0.000 0.234 143 P C 0.518 177.640 177.300 -0.296 0.000 1.162 143 P CA 0.794 63.648 63.100 -0.410 0.000 0.759 143 P CB 0.038 31.229 31.700 -0.848 0.000 0.813 144 A N 0.523 123.231 122.820 -0.187 0.000 2.438 144 A HA 0.249 4.569 4.320 0.000 0.000 0.280 144 A C -1.162 176.345 177.584 -0.129 0.000 1.160 144 A CA -1.034 50.960 52.037 -0.070 0.000 0.821 144 A CB -0.368 18.634 19.000 0.005 0.000 1.101 144 A HN 0.073 nan 8.150 nan 0.000 0.515 145 P HA -0.174 nan 4.420 nan 0.000 0.203 145 P C 0.446 177.627 177.300 -0.199 0.000 1.002 145 P CA 1.059 64.074 63.100 -0.142 0.000 0.964 145 P CB -0.077 31.535 31.700 -0.145 0.000 0.727 146 L N -1.995 119.029 121.223 -0.331 0.000 2.472 146 L HA 0.339 4.679 4.340 0.000 0.000 0.256 146 L C 1.159 177.925 176.870 -0.174 0.000 1.111 146 L CA -0.859 53.747 54.840 -0.389 0.000 0.800 146 L CB 0.079 41.538 42.059 -1.000 0.000 1.286 146 L HN 0.065 nan 8.230 nan 0.000 0.479 147 S N -0.266 115.442 115.700 0.013 0.000 2.686 147 S HA 0.435 4.905 4.470 0.000 0.000 0.270 147 S C -0.032 174.824 174.600 0.426 0.000 1.194 147 S CA -0.904 57.472 58.200 0.294 0.000 0.990 147 S CB 0.737 64.101 63.200 0.273 0.000 1.029 147 S HN 0.387 nan 8.310 nan 0.000 0.560 148 L N 1.585 123.004 121.223 0.327 0.000 2.485 148 L HA 0.256 4.596 4.340 0.000 0.000 0.275 148 L C 1.276 178.160 176.870 0.023 0.000 1.207 148 L CA -0.266 54.610 54.840 0.059 0.000 0.855 148 L CB -0.044 41.871 42.059 -0.240 0.000 1.114 148 L HN 1.026 nan 8.230 nan 0.000 0.485 149 A N 4.946 127.645 122.820 -0.200 0.000 2.455 149 A HA 0.450 4.770 4.320 0.000 0.000 0.244 149 A C 0.072 177.128 177.584 -0.881 0.000 1.099 149 A CA 0.195 51.639 52.037 -0.989 0.000 0.786 149 A CB 0.367 18.785 19.000 -0.971 0.000 1.051 149 A HN 0.688 nan 8.150 nan 0.000 0.508 150 L N -1.757 118.766 121.223 -1.168 0.000 2.161 150 L HA 0.762 5.103 4.340 0.000 0.000 0.248 150 L C -0.219 176.503 176.870 -0.247 0.000 1.088 150 L CA -0.735 53.831 54.840 -0.457 0.000 0.987 150 L CB 1.729 43.535 42.059 -0.421 0.000 1.563 150 L HN 1.238 nan 8.230 nan 0.000 0.472 151 C N -2.616 116.722 119.300 0.062 0.000 3.037 151 C HA 0.395 4.855 4.460 0.000 0.000 0.335 151 C C -1.565 173.556 174.990 0.218 0.000 1.333 151 C CA -0.954 58.112 59.018 0.079 0.000 1.211 151 C CB 1.023 28.742 27.740 -0.034 0.000 1.377 151 C HN 0.740 nan 8.230 nan 0.000 0.451 152 H N 1.122 120.340 119.070 0.245 0.000 2.519 152 H HA 0.731 5.287 4.556 0.000 0.000 0.316 152 H C 0.308 175.683 175.328 0.078 0.000 1.065 152 H CA 0.619 56.772 56.048 0.174 0.000 1.264 152 H CB 1.551 31.364 29.762 0.086 0.000 1.413 152 H HN 1.086 nan 8.280 nan 0.000 0.465 153 A N 3.667 126.590 122.820 0.172 0.000 2.260 153 A HA 0.569 4.889 4.320 0.000 0.000 0.314 153 A C 0.073 177.671 177.584 0.024 0.000 1.257 153 A CA -0.570 51.499 52.037 0.054 0.000 0.871 153 A CB 0.353 19.348 19.000 -0.009 0.000 1.166 153 A HN 0.669 nan 8.150 nan 0.000 0.522 154 T N 0.596 115.151 114.554 0.002 0.000 2.942 154 T HA 0.553 4.903 4.350 0.000 0.000 0.289 154 T C -0.323 174.351 174.700 -0.043 0.000 1.044 154 T CA -0.650 61.438 62.100 -0.020 0.000 1.023 154 T CB 1.607 70.467 68.868 -0.014 0.000 1.123 154 T HN 0.351 nan 8.240 nan 0.000 0.512 155 V N 2.299 122.184 119.914 -0.048 0.000 2.385 155 V HA 0.482 4.602 4.120 0.000 0.000 0.269 155 V C -0.032 176.041 176.094 -0.036 0.000 1.043 155 V CA -0.188 62.080 62.300 -0.053 0.000 0.906 155 V CB 0.714 32.504 31.823 -0.056 0.000 0.995 155 V HN 0.883 nan 8.190 nan 0.000 0.467 156 Q N 3.636 123.418 119.800 -0.031 0.000 2.334 156 Q HA 0.299 4.639 4.340 0.000 0.000 0.249 156 Q C -0.420 175.570 176.000 -0.018 0.000 0.909 156 Q CA -0.344 55.447 55.803 -0.022 0.000 0.823 156 Q CB 1.152 29.880 28.738 -0.017 0.000 1.353 156 Q HN 0.856 nan 8.270 nan 0.000 0.433 157 D N 2.486 122.877 120.400 -0.015 0.000 2.946 157 D HA -0.204 4.436 4.640 0.000 0.000 0.202 157 D C -0.657 175.637 176.300 -0.011 0.000 1.068 157 D CA 1.520 55.513 54.000 -0.011 0.000 1.011 157 D CB -0.316 40.479 40.800 -0.008 0.000 1.105 157 D HN 0.896 nan 8.370 nan 0.000 0.425 158 D N -1.678 118.712 120.400 -0.017 0.000 3.076 158 D HA -0.170 4.470 4.640 0.000 0.000 0.218 158 D C -0.010 176.280 176.300 -0.017 0.000 1.156 158 D CA 0.907 54.895 54.000 -0.020 0.000 0.921 158 D CB -1.272 39.521 40.800 -0.012 0.000 1.113 158 D HN 0.505 nan 8.370 nan 0.000 0.418 159 N N 0.263 118.954 118.700 -0.017 0.000 2.379 159 N HA 0.349 5.089 4.740 0.000 0.000 0.260 159 N C 0.850 176.336 175.510 -0.040 0.000 1.254 159 N CA -0.204 52.836 53.050 -0.017 0.000 0.958 159 N CB 0.907 39.388 38.487 -0.009 0.000 1.208 159 N HN 0.154 nan 8.380 nan 0.000 0.532 160 I N 0.664 121.206 120.570 -0.047 0.000 2.385 160 I HA 0.227 4.397 4.170 0.000 0.000 0.294 160 I C -0.040 176.057 176.117 -0.032 0.000 0.988 160 I CA -0.716 60.547 61.300 -0.063 0.000 1.265 160 I CB 1.390 39.330 38.000 -0.101 0.000 1.388 160 I HN -0.043 nan 8.210 nan 0.000 0.480 161 V N 7.224 127.123 119.914 -0.024 0.000 2.305 161 V HA 0.298 4.418 4.120 0.000 0.000 0.275 161 V C 0.114 176.217 176.094 0.013 0.000 1.020 161 V CA -0.420 61.877 62.300 -0.005 0.000 0.811 161 V CB 1.272 33.094 31.823 -0.002 0.000 1.031 161 V HN 0.452 nan 8.190 nan 0.000 0.439 162 L N 4.801 126.030 121.223 0.011 0.000 2.367 162 L HA 0.535 4.875 4.340 0.000 0.000 0.275 162 L C 0.421 177.311 176.870 0.033 0.000 1.129 162 L CA 0.289 55.144 54.840 0.025 0.000 0.839 162 L CB 0.635 42.693 42.059 -0.002 0.000 1.133 162 L HN 0.448 nan 8.230 nan 0.000 0.453 163 T N 2.390 116.982 114.554 0.062 0.000 2.876 163 T HA 0.419 4.769 4.350 0.000 0.000 0.289 163 T C -2.528 172.192 174.700 0.033 0.000 1.014 163 T CA -1.565 60.576 62.100 0.068 0.000 0.986 163 T CB 1.879 70.829 68.868 0.136 0.000 1.021 163 T HN 0.289 nan 8.240 nan 0.000 0.458 164 P HA -0.020 nan 4.420 nan 0.000 0.265 164 P C -0.650 176.667 177.300 0.029 0.000 1.187 164 P CA -0.434 62.700 63.100 0.057 0.000 0.766 164 P CB 0.434 32.182 31.700 0.080 0.000 0.820 165 W N 5.188 126.387 121.300 -0.168 0.000 2.422 165 W HA 0.156 4.816 4.660 0.000 0.000 0.349 165 W C 0.569 177.135 176.519 0.078 0.000 1.062 165 W CA 0.102 57.297 57.345 -0.250 0.000 1.497 165 W CB 0.333 29.716 29.460 -0.128 0.000 1.407 165 W HN 0.342 nan 8.180 nan 0.000 0.393 166 T N 3.506 118.123 114.554 0.105 0.000 2.852 166 T HA -0.107 4.243 4.350 0.000 0.000 0.256 166 T C 1.115 175.825 174.700 0.016 0.000 1.038 166 T CA 0.992 63.137 62.100 0.076 0.000 1.141 166 T CB -0.001 68.889 68.868 0.037 0.000 0.869 166 T HN 0.488 nan 8.240 nan 0.000 0.439 167 E N 2.202 122.316 120.200 -0.143 0.000 2.665 167 E HA 0.023 4.373 4.350 0.000 0.000 0.272 167 E C 0.751 177.434 176.600 0.138 0.000 1.429 167 E CA 0.430 56.754 56.400 -0.126 0.000 1.219 167 E CB -0.724 28.780 29.700 -0.326 0.000 0.952 167 E HN 0.581 nan 8.360 nan 0.000 0.556 168 T N -2.240 112.437 114.554 0.205 0.000 2.852 168 T HA 0.136 4.486 4.350 0.000 0.000 0.281 168 T C 0.244 175.239 174.700 0.491 0.000 0.993 168 T CA -0.781 61.480 62.100 0.267 0.000 0.933 168 T CB 0.530 69.478 68.868 0.134 0.000 1.187 168 T HN 0.282 nan 8.240 nan 0.000 0.559 169 D N 0.833 121.372 120.400 0.232 0.000 2.508 169 D HA 0.129 4.769 4.640 0.000 0.000 0.224 169 D C 1.152 177.554 176.300 0.171 0.000 1.171 169 D CA -0.612 53.485 54.000 0.162 0.000 1.006 169 D CB -0.464 40.339 40.800 0.005 0.000 1.073 169 D HN 0.578 nan 8.370 nan 0.000 0.513 170 F N 2.550 122.686 119.950 0.310 0.000 2.135 170 F HA -0.293 4.234 4.527 0.000 0.000 0.300 170 F C 1.362 177.221 175.800 0.099 0.000 1.074 170 F CA 1.375 59.511 58.000 0.226 0.000 1.262 170 F CB -0.225 38.971 39.000 0.326 0.000 1.013 170 F HN 0.108 nan 8.300 nan 0.000 0.489 171 R N -0.574 119.340 120.500 -0.976 0.000 2.310 171 R HA 0.177 4.517 4.340 0.000 0.000 0.202 171 R C 0.913 177.045 176.300 -0.279 0.000 0.933 171 R CA 0.956 56.581 56.100 -0.793 0.000 1.054 171 R CB -0.079 29.748 30.300 -0.790 0.000 0.985 171 R HN 0.341 nan 8.270 nan 0.000 0.489 172 T N -1.866 112.601 114.554 -0.144 0.000 3.147 172 T HA 0.251 4.601 4.350 0.000 0.000 0.275 172 T C 0.823 175.517 174.700 -0.010 0.000 0.879 172 T CA 0.454 62.523 62.100 -0.050 0.000 0.863 172 T CB 1.066 69.924 68.868 -0.016 0.000 1.236 172 T HN 0.447 nan 8.240 nan 0.000 0.582 173 G N 2.188 110.995 108.800 0.012 0.000 4.686 173 G HA2 -0.252 3.708 3.960 0.000 0.000 0.235 173 G HA3 -0.252 3.708 3.960 0.000 0.000 0.235 173 G C 0.195 175.119 174.900 0.040 0.000 1.589 173 G CA 0.266 45.386 45.100 0.034 0.000 1.172 173 G HN 0.603 nan 8.290 nan 0.000 0.660 174 E N 1.903 122.117 120.200 0.023 0.000 3.473 174 E HA 0.558 4.908 4.350 0.000 0.000 0.309 174 E C 0.632 177.234 176.600 0.004 0.000 1.502 174 E CA -0.003 56.407 56.400 0.016 0.000 1.525 174 E CB 0.077 29.782 29.700 0.010 0.000 1.183 174 E HN 0.627 nan 8.360 nan 0.000 0.757 175 K N 0.941 121.330 120.400 -0.018 0.000 2.448 175 K HA 0.120 4.440 4.320 0.000 0.000 0.278 175 K C -2.246 174.256 176.600 -0.163 0.000 1.009 175 K CA -1.544 54.703 56.287 -0.066 0.000 0.995 175 K CB -0.116 32.351 32.500 -0.054 0.000 0.917 175 K HN 0.257 nan 8.250 nan 0.000 0.481 176 P HA -0.073 nan 4.420 nan 0.000 0.260 176 P C 0.535 177.332 177.300 -0.839 0.000 1.207 176 P CA -0.057 62.487 63.100 -0.928 0.000 0.780 176 P CB 0.021 30.982 31.700 -1.231 0.000 0.789 177 W N 3.515 124.512 121.300 -0.506 0.000 2.341 177 W HA -0.148 4.512 4.660 0.000 0.000 0.283 177 W C 0.457 176.950 176.519 -0.044 0.000 1.215 177 W CA 0.723 57.979 57.345 -0.149 0.000 1.211 177 W CB -1.340 28.143 29.460 0.040 0.000 1.131 177 W HN 0.477 nan 8.180 nan 0.000 0.552 178 W N 0.727 121.636 121.300 -0.652 0.000 3.239 178 W HA 0.610 5.270 4.660 0.000 0.000 0.368 178 W C -0.384 175.927 176.519 -0.348 0.000 1.154 178 W CA -0.662 56.206 57.345 -0.796 0.000 1.860 178 W CB -0.997 27.476 29.460 -1.646 0.000 1.094 178 W HN -0.237 nan 8.180 nan 0.000 0.643 179 V N 0.000 119.695 119.914 -0.365 0.000 2.409 179 V HA 0.000 4.120 4.120 0.000 0.000 0.244 179 V CA 0.000 62.168 62.300 -0.220 0.000 1.235 179 V CB 0.000 31.796 31.823 -0.046 0.000 1.184 179 V HN 0.000 nan 8.190 nan 0.000 0.556