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 2g71_1_A DATA FIRST_RESID 21 DATA SEQUENCE AAVASAYQRF EPRAYLRNNY APPRGDLCNP NGVGPWKLRC LAQTFATGEV DATA SEQUENCE SGRTLIDIGS GPTVYQLLSA CSHFEDITMT DFLEVNRQEL GRWLQEEPGA DATA SEQUENCE FNWSMYSQHA CLIEGKGECW QDKERQLRAR VKRVLPIDVH QPQPLGAGSP DATA SEQUENCE APLPADALVS AFCLEAVSPD LASFQRALDH ITTLLRPGGH LLLIGALEES DATA SEQUENCE WYLAGEARLT VVPVSEEEVR EALVRSGYKV RDLRTYIMPA HLQTGVDDVK DATA SEQUENCE GVFFAWAQKV G 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.613 177.584 0.048 0.000 1.274 21 A CA 0.000 52.061 52.037 0.040 0.000 0.836 21 A CB 0.000 19.026 19.000 0.043 0.000 0.831 22 A N 0.246 123.081 122.820 0.025 0.000 1.855 22 A HA 0.162 4.482 4.320 0.001 0.000 0.215 22 A C 2.031 179.646 177.584 0.053 0.000 1.191 22 A CA 2.173 54.230 52.037 0.032 0.000 0.613 22 A CB -0.938 18.073 19.000 0.018 0.000 0.829 22 A HN 0.787 nan 8.150 nan 0.000 0.442 23 V N -0.026 119.927 119.914 0.065 0.000 2.261 23 V HA -0.239 3.881 4.120 0.001 0.000 0.246 23 V C 3.092 179.304 176.094 0.196 0.000 1.047 23 V CA 1.964 64.342 62.300 0.129 0.000 1.015 23 V CB -1.285 30.652 31.823 0.190 0.000 0.642 23 V HN 0.621 nan 8.190 nan 0.000 0.446 24 A N -0.555 122.344 122.820 0.132 0.000 1.997 24 A HA -0.310 4.010 4.320 0.001 0.000 0.221 24 A C 2.555 180.295 177.584 0.260 0.000 1.172 24 A CA 2.550 54.673 52.037 0.144 0.000 0.645 24 A CB -0.797 18.271 19.000 0.113 0.000 0.813 24 A HN 0.543 nan 8.150 nan 0.000 0.454 25 S N -0.646 115.155 115.700 0.167 0.000 2.368 25 S HA 0.038 4.508 4.470 0.001 0.000 0.224 25 S C 2.182 176.852 174.600 0.117 0.000 1.029 25 S CA 1.456 59.737 58.200 0.135 0.000 0.988 25 S CB -0.491 62.758 63.200 0.083 0.000 0.838 25 S HN 0.881 nan 8.310 nan 0.000 0.462 26 A N -0.067 122.795 122.820 0.071 0.000 1.933 26 A HA 0.009 4.330 4.320 0.001 0.000 0.218 26 A C 1.842 179.417 177.584 -0.016 0.000 1.175 26 A CA 1.341 53.367 52.037 -0.018 0.000 0.628 26 A CB -1.137 17.794 19.000 -0.115 0.000 0.814 26 A HN 0.712 nan 8.150 nan 0.000 0.444 27 Y N 0.187 120.560 120.300 0.123 0.000 2.680 27 Y HA -0.123 4.427 4.550 0.001 0.000 0.303 27 Y C 2.368 178.396 175.900 0.213 0.000 1.166 27 Y CA 0.955 59.156 58.100 0.168 0.000 1.344 27 Y CB 0.167 38.689 38.460 0.104 0.000 1.002 27 Y HN 0.335 nan 8.280 nan 0.000 0.537 28 Q N -0.153 119.813 119.800 0.277 0.000 2.378 28 Q HA -0.026 4.315 4.340 0.001 0.000 0.205 28 Q C 1.471 177.579 176.000 0.179 0.000 0.954 28 Q CA 0.998 56.930 55.803 0.216 0.000 0.901 28 Q CB 0.007 28.840 28.738 0.159 0.000 0.981 28 Q HN 0.541 nan 8.270 nan 0.000 0.483 29 R N -0.872 119.724 120.500 0.159 0.000 2.362 29 R HA 0.147 4.487 4.340 0.001 0.000 0.227 29 R C 0.098 176.485 176.300 0.146 0.000 0.905 29 R CA -0.434 55.734 56.100 0.114 0.000 1.067 29 R CB 0.111 30.441 30.300 0.051 0.000 1.078 29 R HN 0.009 nan 8.270 nan 0.000 0.516 30 F N 3.249 123.239 119.950 0.067 0.000 2.569 30 F HA -0.078 4.449 4.527 0.000 0.000 0.395 30 F C 0.114 175.976 175.800 0.103 0.000 1.028 30 F CA 0.443 58.499 58.000 0.094 0.000 1.158 30 F CB 0.354 39.480 39.000 0.210 0.000 1.023 30 F HN -0.044 nan 8.300 nan 0.000 0.547 31 E N 8.643 128.670 120.200 -0.289 0.000 2.035 31 E HA 0.141 4.491 4.350 0.001 0.000 0.271 31 E C -1.826 174.629 176.600 -0.241 0.000 0.953 31 E CA -1.704 54.606 56.400 -0.149 0.000 0.777 31 E CB 1.135 30.780 29.700 -0.091 0.000 1.104 31 E HN 0.478 nan 8.360 nan 0.000 0.408 32 P HA -0.242 nan 4.420 nan 0.000 0.216 32 P C 1.008 178.358 177.300 0.083 0.000 1.157 32 P CA 1.341 64.527 63.100 0.143 0.000 0.880 32 P CB 0.243 32.071 31.700 0.212 0.000 0.791 33 R N -1.074 119.457 120.500 0.052 0.000 2.148 33 R HA 0.068 4.408 4.340 0.001 0.000 0.223 33 R C 2.163 178.474 176.300 0.018 0.000 1.088 33 R CA 1.269 57.395 56.100 0.044 0.000 0.985 33 R CB -0.797 29.540 30.300 0.063 0.000 0.880 33 R HN 0.184 nan 8.270 nan 0.000 0.451 34 A N 0.335 123.148 122.820 -0.013 0.000 1.930 34 A HA -0.168 4.153 4.320 0.001 0.000 0.215 34 A C 1.913 179.489 177.584 -0.013 0.000 1.176 34 A CA 0.701 52.723 52.037 -0.025 0.000 0.632 34 A CB -0.511 18.456 19.000 -0.055 0.000 0.819 34 A HN 0.368 nan 8.150 nan 0.000 0.445 35 Y N 0.588 120.788 120.300 -0.166 0.000 2.163 35 Y HA -0.140 4.410 4.550 0.001 0.000 0.288 35 Y C 1.922 177.835 175.900 0.021 0.000 1.136 35 Y CA 1.828 59.880 58.100 -0.080 0.000 1.147 35 Y CB -0.309 38.089 38.460 -0.103 0.000 0.987 35 Y HN 0.206 nan 8.280 nan 0.000 0.509 36 L N -0.028 121.208 121.223 0.021 0.000 2.046 36 L HA -0.243 4.098 4.340 0.001 0.000 0.208 36 L C 2.762 179.569 176.870 -0.105 0.000 1.077 36 L CA 1.888 56.630 54.840 -0.164 0.000 0.747 36 L CB -0.556 41.191 42.059 -0.520 0.000 0.896 36 L HN 0.161 nan 8.230 nan 0.000 0.432 37 R N 0.178 120.651 120.500 -0.045 0.000 2.073 37 R HA -0.153 4.187 4.340 0.001 0.000 0.234 37 R C 2.120 178.382 176.300 -0.064 0.000 1.134 37 R CA 1.672 57.770 56.100 -0.004 0.000 0.952 37 R CB -0.090 30.217 30.300 0.012 0.000 0.850 37 R HN 0.383 nan 8.270 nan 0.000 0.433 38 N N 0.467 119.100 118.700 -0.112 0.000 2.244 38 N HA -0.118 4.622 4.740 0.001 0.000 0.183 38 N C 0.818 176.171 175.510 -0.261 0.000 1.016 38 N CA 1.256 54.218 53.050 -0.147 0.000 0.866 38 N CB -0.161 38.254 38.487 -0.120 0.000 0.980 38 N HN 0.400 nan 8.380 nan 0.000 0.430 39 N N -1.034 117.422 118.700 -0.406 0.000 2.397 39 N HA 0.059 4.799 4.740 0.001 0.000 0.190 39 N C 0.375 175.353 175.510 -0.886 0.000 1.099 39 N CA 0.223 52.860 53.050 -0.688 0.000 0.876 39 N CB 0.260 38.146 38.487 -1.002 0.000 1.143 39 N HN 0.265 nan 8.380 nan 0.000 0.468 40 Y N 0.832 121.012 120.300 -0.199 0.000 2.481 40 Y HA 0.507 5.058 4.550 0.001 0.000 0.247 40 Y C 0.878 176.852 175.900 0.124 0.000 1.151 40 Y CA -0.508 57.574 58.100 -0.029 0.000 1.238 40 Y CB 0.593 38.946 38.460 -0.179 0.000 1.179 40 Y HN -0.075 nan 8.280 nan 0.000 0.524 41 A N 0.173 123.047 122.820 0.090 0.000 2.313 41 A HA 0.695 5.016 4.320 0.001 0.000 0.323 41 A C -2.656 174.925 177.584 -0.005 0.000 1.133 41 A CA -2.065 50.020 52.037 0.081 0.000 0.847 41 A CB 0.462 19.506 19.000 0.073 0.000 1.308 41 A HN -0.125 nan 8.150 nan 0.000 0.475 42 P HA 0.078 nan 4.420 nan 0.000 0.267 42 P C -1.646 175.633 177.300 -0.036 0.000 1.201 42 P CA -0.516 62.563 63.100 -0.034 0.000 0.775 42 P CB 0.300 31.980 31.700 -0.034 0.000 0.854 43 P HA 0.027 nan 4.420 nan 0.000 0.221 43 P C 1.097 178.375 177.300 -0.035 0.000 1.155 43 P CA 1.154 64.244 63.100 -0.016 0.000 0.812 43 P CB 0.345 32.063 31.700 0.031 0.000 0.801 44 R N 0.001 120.453 120.500 -0.081 0.000 2.120 44 R HA -0.021 4.319 4.340 0.001 0.000 0.234 44 R C 2.403 178.615 176.300 -0.146 0.000 1.123 44 R CA 1.522 57.539 56.100 -0.138 0.000 0.975 44 R CB -0.965 29.197 30.300 -0.230 0.000 0.866 44 R HN 0.246 nan 8.270 nan 0.000 0.446 45 G N 0.596 109.334 108.800 -0.103 0.000 2.985 45 G HA2 -0.134 3.826 3.960 0.001 0.000 0.209 45 G HA3 -0.134 3.826 3.960 0.001 0.000 0.209 45 G C -0.192 174.642 174.900 -0.111 0.000 1.165 45 G CA -0.299 44.785 45.100 -0.027 0.000 0.776 45 G HN 0.137 nan 8.290 nan 0.000 0.541 46 D N 0.635 120.965 120.400 -0.117 0.000 2.358 46 D HA 0.138 4.778 4.640 0.001 0.000 0.258 46 D C 1.402 177.566 176.300 -0.226 0.000 1.223 46 D CA -0.170 53.743 54.000 -0.145 0.000 0.886 46 D CB 0.623 41.371 40.800 -0.086 0.000 1.120 46 D HN 0.062 nan 8.370 nan 0.000 0.482 47 L N 3.085 124.090 121.223 -0.363 0.000 2.592 47 L HA 0.069 4.410 4.340 0.001 0.000 0.227 47 L C 2.020 178.632 176.870 -0.431 0.000 1.127 47 L CA -0.249 54.239 54.840 -0.586 0.000 0.884 47 L CB 0.016 41.394 42.059 -1.135 0.000 1.065 47 L HN 0.499 nan 8.230 nan 0.000 0.457 48 C N -0.284 118.905 119.300 -0.185 0.000 2.457 48 C HA -0.116 4.345 4.460 0.001 0.000 0.278 48 C C 1.563 176.553 174.990 -0.001 0.000 1.309 48 C CA 0.152 59.154 59.018 -0.027 0.000 1.735 48 C CB -1.055 26.675 27.740 -0.017 0.000 1.992 48 C HN 0.510 nan 8.230 nan 0.000 0.493 49 N N 1.778 120.463 118.700 -0.025 0.000 2.420 49 N HA 0.050 4.790 4.740 0.001 0.000 0.262 49 N C -1.482 174.048 175.510 0.032 0.000 1.144 49 N CA -0.969 52.088 53.050 0.011 0.000 0.952 49 N CB 1.224 39.724 38.487 0.021 0.000 1.081 49 N HN 0.245 nan 8.380 nan 0.000 0.480 50 P HA -0.087 nan 4.420 nan 0.000 0.225 50 P C 0.070 177.436 177.300 0.110 0.000 1.148 50 P CA 0.982 64.130 63.100 0.080 0.000 0.779 50 P CB 0.307 32.054 31.700 0.078 0.000 0.780 51 N N -0.045 118.725 118.700 0.117 0.000 2.398 51 N HA 0.032 4.773 4.740 0.001 0.000 0.188 51 N C 1.324 176.964 175.510 0.218 0.000 1.122 51 N CA 0.331 53.483 53.050 0.170 0.000 0.866 51 N CB -0.144 38.428 38.487 0.142 0.000 0.970 51 N HN 0.162 nan 8.380 nan 0.000 0.462 52 G N 0.116 108.994 108.800 0.131 0.000 2.667 52 G HA2 0.130 4.090 3.960 0.001 0.000 0.250 52 G HA3 0.130 4.090 3.960 0.001 0.000 0.250 52 G C 1.149 175.995 174.900 -0.091 0.000 1.212 52 G CA -0.459 44.684 45.100 0.072 0.000 0.874 52 G HN 0.063 nan 8.290 nan 0.000 0.561 53 V N 1.495 121.242 119.914 -0.277 0.000 2.667 53 V HA 0.021 4.141 4.120 0.001 0.000 0.252 53 V C 2.512 178.455 176.094 -0.253 0.000 1.065 53 V CA 2.745 64.641 62.300 -0.674 0.000 1.083 53 V CB -0.775 30.752 31.823 -0.493 0.000 0.692 53 V HN 0.835 nan 8.190 nan 0.000 0.468 54 G N 0.310 109.011 108.800 -0.166 0.000 2.480 54 G HA2 -0.170 3.791 3.960 0.001 0.000 0.216 54 G HA3 -0.170 3.791 3.960 0.001 0.000 0.216 54 G C -0.168 174.694 174.900 -0.064 0.000 1.200 54 G CA 1.146 46.180 45.100 -0.111 0.000 0.782 54 G HN 0.525 nan 8.290 nan 0.000 0.554 55 P HA -0.125 nan 4.420 nan 0.000 0.216 55 P C 1.257 178.576 177.300 0.032 0.000 1.150 55 P CA 1.043 64.140 63.100 -0.005 0.000 0.837 55 P CB -0.070 31.642 31.700 0.020 0.000 0.786 56 W N 1.224 122.429 121.300 -0.159 0.000 2.355 56 W HA -0.134 4.526 4.660 0.000 0.000 0.309 56 W C 2.017 178.443 176.519 -0.154 0.000 1.206 56 W CA 1.647 58.896 57.345 -0.160 0.000 1.284 56 W CB -0.450 28.827 29.460 -0.304 0.000 1.145 56 W HN -0.218 nan 8.180 nan 0.000 0.502 57 K N 0.005 120.429 120.400 0.041 0.000 2.026 57 K HA -0.189 4.131 4.320 0.001 0.000 0.208 57 K C 2.004 178.510 176.600 -0.157 0.000 1.048 57 K CA 1.912 58.148 56.287 -0.084 0.000 0.929 57 K CB -0.826 31.778 32.500 0.172 0.000 0.713 57 K HN 0.284 nan 8.250 nan 0.000 0.439 58 L N 0.540 121.745 121.223 -0.030 0.000 2.131 58 L HA -0.175 4.165 4.340 0.001 0.000 0.210 58 L C 2.550 179.356 176.870 -0.106 0.000 1.092 58 L CA 1.154 56.001 54.840 0.013 0.000 0.759 58 L CB -0.378 41.736 42.059 0.093 0.000 0.903 58 L HN 0.184 nan 8.230 nan 0.000 0.435 59 R N -0.953 119.424 120.500 -0.205 0.000 2.073 59 R HA -0.112 4.228 4.340 0.001 0.000 0.229 59 R C 2.452 178.497 176.300 -0.425 0.000 1.120 59 R CA 1.503 57.454 56.100 -0.248 0.000 0.967 59 R CB -0.545 29.617 30.300 -0.230 0.000 0.862 59 R HN 0.395 nan 8.270 nan 0.000 0.436 60 C N 0.861 119.713 119.300 -0.747 0.000 2.413 60 C HA -0.098 4.363 4.460 0.001 0.000 0.276 60 C C 2.642 177.038 174.990 -0.989 0.000 1.236 60 C CA 0.690 58.994 59.018 -1.189 0.000 1.735 60 C CB -0.929 25.602 27.740 -2.014 0.000 2.031 60 C HN 0.429 nan 8.230 nan 0.000 0.474 61 L N 0.967 121.838 121.223 -0.587 0.000 1.994 61 L HA -0.155 4.186 4.340 0.001 0.000 0.208 61 L C 2.920 179.800 176.870 0.018 0.000 1.071 61 L CA 1.766 56.520 54.840 -0.143 0.000 0.745 61 L CB -0.912 41.199 42.059 0.086 0.000 0.892 61 L HN 0.339 nan 8.230 nan 0.000 0.431 62 A N -0.420 122.389 122.820 -0.017 0.000 1.877 62 A HA -0.252 4.068 4.320 0.001 0.000 0.216 62 A C 2.218 179.789 177.584 -0.021 0.000 1.186 62 A CA 1.646 53.709 52.037 0.043 0.000 0.620 62 A CB -0.533 18.474 19.000 0.011 0.000 0.822 62 A HN 0.496 nan 8.150 nan 0.000 0.443 63 Q N -0.915 118.806 119.800 -0.133 0.000 2.084 63 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 63 Q C 2.204 178.086 176.000 -0.198 0.000 0.978 63 Q CA 1.868 57.588 55.803 -0.138 0.000 0.844 63 Q CB -0.453 28.188 28.738 -0.163 0.000 0.898 63 Q HN 0.680 nan 8.270 nan 0.000 0.426 64 T N 0.788 115.141 114.554 -0.334 0.000 2.643 64 T HA -0.145 4.206 4.350 0.001 0.000 0.264 64 T C 1.437 175.721 174.700 -0.693 0.000 1.045 64 T CA 1.345 63.066 62.100 -0.631 0.000 1.155 64 T CB -0.428 67.979 68.868 -0.769 0.000 0.863 64 T HN 0.208 nan 8.240 nan 0.000 0.420 65 F N 1.429 121.136 119.950 -0.404 0.000 2.269 65 F HA 0.074 4.601 4.527 0.001 0.000 0.301 65 F C 2.567 178.179 175.800 -0.314 0.000 1.082 65 F CA 0.510 58.233 58.000 -0.461 0.000 1.360 65 F CB -0.396 38.370 39.000 -0.391 0.000 1.041 65 F HN 0.132 nan 8.300 nan 0.000 0.512 66 A N -0.092 122.726 122.820 -0.003 0.000 2.121 66 A HA -0.146 4.175 4.320 0.001 0.000 0.218 66 A C 2.186 179.770 177.584 -0.001 0.000 1.154 66 A CA 1.700 53.760 52.037 0.039 0.000 0.679 66 A CB -1.271 17.745 19.000 0.026 0.000 0.795 66 A HN 0.407 nan 8.150 nan 0.000 0.458 67 T N -3.990 110.516 114.554 -0.080 0.000 3.035 67 T HA 0.278 4.629 4.350 0.001 0.000 0.268 67 T C 1.608 176.304 174.700 -0.007 0.000 1.109 67 T CA 1.210 63.289 62.100 -0.035 0.000 1.119 67 T CB -0.432 68.411 68.868 -0.041 0.000 0.900 67 T HN 1.619 nan 8.240 nan 0.000 0.503 68 G N 1.387 110.167 108.800 -0.034 0.000 2.168 68 G HA2 -0.298 3.662 3.960 0.001 0.000 0.263 68 G HA3 -0.298 3.662 3.960 0.001 0.000 0.263 68 G C 0.555 175.458 174.900 0.005 0.000 0.977 68 G CA 0.486 45.599 45.100 0.021 0.000 0.659 68 G HN 0.621 nan 8.290 nan 0.000 0.533 69 E N -0.860 119.318 120.200 -0.036 0.000 2.479 69 E HA 0.262 4.612 4.350 0.001 0.000 0.193 69 E C 0.420 176.971 176.600 -0.082 0.000 1.049 69 E CA 0.256 56.678 56.400 0.037 0.000 0.870 69 E CB 0.734 30.550 29.700 0.193 0.000 0.944 69 E HN 0.333 nan 8.360 nan 0.000 0.492 70 V N 2.263 122.042 119.914 -0.225 0.000 2.239 70 V HA 0.180 4.301 4.120 0.001 0.000 0.267 70 V C -0.325 175.851 176.094 0.136 0.000 1.056 70 V CA -0.442 61.757 62.300 -0.168 0.000 0.830 70 V CB 0.525 32.055 31.823 -0.489 0.000 1.090 70 V HN 0.116 nan 8.190 nan 0.000 0.459 71 S N 2.162 117.966 115.700 0.173 0.000 2.627 71 S HA 1.036 5.506 4.470 0.001 0.000 0.283 71 S C -0.184 174.374 174.600 -0.070 0.000 1.127 71 S CA -0.151 57.976 58.200 -0.122 0.000 0.863 71 S CB 2.812 65.983 63.200 -0.049 0.000 1.121 71 S HN 1.150 nan 8.310 nan 0.000 0.479 72 G N 0.448 108.995 108.800 -0.422 0.000 2.360 72 G HA2 0.376 4.337 3.960 0.001 0.000 0.276 72 G HA3 0.376 4.337 3.960 0.001 0.000 0.276 72 G C -0.409 174.439 174.900 -0.086 0.000 1.256 72 G CA -0.221 44.863 45.100 -0.028 0.000 0.890 72 G HN 0.774 nan 8.290 nan 0.000 0.486 73 R N -0.942 119.660 120.500 0.169 0.000 2.225 73 R HA 0.306 4.647 4.340 0.001 0.000 0.194 73 R C 0.828 177.304 176.300 0.294 0.000 0.949 73 R CA 1.422 57.614 56.100 0.154 0.000 1.088 73 R CB 0.377 30.731 30.300 0.091 0.000 1.106 73 R HN 0.762 nan 8.270 nan 0.000 0.566 74 T N -1.020 113.735 114.554 0.336 0.000 2.885 74 T HA 0.587 4.937 4.350 0.001 0.000 0.285 74 T C -0.658 174.117 174.700 0.125 0.000 1.019 74 T CA -0.753 61.480 62.100 0.222 0.000 1.010 74 T CB 2.071 71.005 68.868 0.110 0.000 1.022 74 T HN 0.106 nan 8.240 nan 0.000 0.466 75 L N 2.609 123.805 121.223 -0.046 0.000 2.482 75 L HA 0.734 5.074 4.340 0.001 0.000 0.263 75 L C -1.803 174.981 176.870 -0.144 0.000 0.957 75 L CA -1.193 53.484 54.840 -0.271 0.000 0.836 75 L CB 1.719 43.387 42.059 -0.653 0.000 1.324 75 L HN 0.792 nan 8.230 nan 0.000 0.406 76 I N 2.865 123.355 120.570 -0.132 0.000 2.465 76 I HA 0.337 4.507 4.170 0.001 0.000 0.291 76 I C -1.200 174.856 176.117 -0.102 0.000 1.014 76 I CA -0.528 60.718 61.300 -0.090 0.000 1.093 76 I CB 1.960 39.925 38.000 -0.059 0.000 1.267 76 I HN 0.519 nan 8.210 nan 0.000 0.431 77 D N 7.111 127.451 120.400 -0.099 0.000 2.373 77 D HA 0.328 4.969 4.640 0.001 0.000 0.227 77 D C -0.491 175.752 176.300 -0.096 0.000 1.091 77 D CA -0.367 53.568 54.000 -0.110 0.000 0.840 77 D CB 0.882 41.602 40.800 -0.133 0.000 1.060 77 D HN 0.143 nan 8.370 nan 0.000 0.502 78 I N 3.372 123.887 120.570 -0.092 0.000 2.396 78 I HA 0.287 4.457 4.170 0.001 0.000 0.289 78 I C 1.525 177.585 176.117 -0.096 0.000 1.056 78 I CA -0.328 60.919 61.300 -0.088 0.000 1.365 78 I CB 0.306 38.254 38.000 -0.086 0.000 1.407 78 I HN 0.782 nan 8.210 nan 0.000 0.509 79 G N 4.718 113.458 108.800 -0.100 0.000 2.338 79 G HA2 -0.276 3.685 3.960 0.001 0.000 0.296 79 G HA3 -0.276 3.685 3.960 0.001 0.000 0.296 79 G C 0.940 175.775 174.900 -0.107 0.000 1.040 79 G CA 0.526 45.556 45.100 -0.117 0.000 1.004 79 G HN 0.654 nan 8.290 nan 0.000 0.509 80 S N -0.321 115.313 115.700 -0.110 0.000 2.419 80 S HA 0.204 4.674 4.470 0.001 0.000 0.235 80 S C 2.473 177.004 174.600 -0.115 0.000 1.019 80 S CA 1.413 59.536 58.200 -0.128 0.000 0.982 80 S CB -0.412 62.710 63.200 -0.131 0.000 0.789 80 S HN 2.415 nan 8.310 nan 0.000 0.490 81 G N 2.067 110.798 108.800 -0.116 0.000 2.564 81 G HA2 -0.266 3.695 3.960 0.001 0.000 0.273 81 G HA3 -0.266 3.695 3.960 0.001 0.000 0.273 81 G C -2.384 172.494 174.900 -0.037 0.000 1.242 81 G CA 0.139 45.171 45.100 -0.114 0.000 0.951 81 G HN 0.355 nan 8.290 nan 0.000 0.564 82 P HA 0.237 nan 4.420 nan 0.000 0.254 82 P C 0.299 177.630 177.300 0.053 0.000 1.620 82 P CA 1.125 64.274 63.100 0.081 0.000 1.050 82 P CB 0.113 31.905 31.700 0.153 0.000 1.539 83 T N -2.930 111.553 114.554 -0.117 0.000 2.932 83 T HA 0.476 4.826 4.350 0.001 0.000 0.289 83 T C 0.731 174.969 174.700 -0.771 0.000 1.039 83 T CA -0.565 61.269 62.100 -0.443 0.000 1.024 83 T CB 1.995 70.581 68.868 -0.471 0.000 1.090 83 T HN -0.154 nan 8.240 nan 0.000 0.496 84 V N -0.645 118.423 119.914 -1.411 0.000 3.485 84 V HA 0.219 4.339 4.120 0.001 0.000 0.280 84 V C 1.791 177.270 176.094 -1.025 0.000 1.495 84 V CA 0.390 62.015 62.300 -1.124 0.000 1.018 84 V CB -1.641 29.444 31.823 -1.230 0.000 0.818 84 V HN 0.943 nan 8.190 nan 0.000 0.436 85 Y N 3.027 122.667 120.300 -1.101 0.000 2.241 85 Y HA -0.206 4.344 4.550 0.001 0.000 0.286 85 Y C 2.316 178.075 175.900 -0.236 0.000 1.166 85 Y CA 1.977 59.755 58.100 -0.537 0.000 1.203 85 Y CB -0.864 37.359 38.460 -0.395 0.000 0.977 85 Y HN 0.464 nan 8.280 nan 0.000 0.529 86 Q N 1.144 120.162 119.800 -1.303 0.000 2.500 86 Q HA -0.039 4.302 4.340 0.001 0.000 0.213 86 Q C 1.151 176.956 176.000 -0.324 0.000 0.974 86 Q CA 1.309 56.674 55.803 -0.730 0.000 0.918 86 Q CB -0.373 27.906 28.738 -0.765 0.000 0.980 86 Q HN 0.740 nan 8.270 nan 0.000 0.505 87 L N -0.165 120.862 121.223 -0.327 0.000 2.858 87 L HA 0.202 4.542 4.340 0.001 0.000 0.251 87 L C 1.884 178.663 176.870 -0.151 0.000 1.149 87 L CA -0.170 54.543 54.840 -0.211 0.000 0.955 87 L CB 0.087 42.025 42.059 -0.202 0.000 1.289 87 L HN 0.039 nan 8.230 nan 0.000 0.542 88 L N -0.399 120.757 121.223 -0.112 0.000 2.042 88 L HA -0.194 4.146 4.340 0.001 0.000 0.210 88 L C 2.375 179.225 176.870 -0.034 0.000 1.076 88 L CA 1.387 56.214 54.840 -0.022 0.000 0.749 88 L CB -0.329 41.767 42.059 0.061 0.000 0.893 88 L HN 0.211 nan 8.230 nan 0.000 0.432 89 S N -0.986 114.670 115.700 -0.072 0.000 2.478 89 S HA 0.114 4.584 4.470 0.001 0.000 0.222 89 S C 2.030 176.367 174.600 -0.439 0.000 1.008 89 S CA 0.650 58.780 58.200 -0.118 0.000 0.928 89 S CB 0.248 63.460 63.200 0.020 0.000 0.781 89 S HN 0.433 nan 8.310 nan 0.000 0.518 90 A N 1.109 123.529 122.820 -0.667 0.000 1.930 90 A HA -0.097 4.224 4.320 0.001 0.000 0.215 90 A C 2.413 179.845 177.584 -0.253 0.000 1.176 90 A CA 1.300 52.746 52.037 -0.985 0.000 0.632 90 A CB -1.352 17.253 19.000 -0.659 0.000 0.819 90 A HN 0.782 nan 8.150 nan 0.000 0.445 91 C N 0.217 119.435 119.300 -0.136 0.000 2.401 91 C HA -0.079 4.381 4.460 0.001 0.000 0.286 91 C C 2.546 177.525 174.990 -0.019 0.000 1.332 91 C CA 1.121 60.125 59.018 -0.022 0.000 1.795 91 C CB -1.883 25.851 27.740 -0.011 0.000 1.922 91 C HN 0.709 nan 8.230 nan 0.000 0.520 92 S N -1.557 114.092 115.700 -0.085 0.000 2.634 92 S HA 0.140 4.610 4.470 0.001 0.000 0.221 92 S C 1.128 175.509 174.600 -0.365 0.000 0.952 92 S CA 0.155 58.242 58.200 -0.189 0.000 0.930 92 S CB -0.917 62.148 63.200 -0.225 0.000 0.780 92 S HN 0.862 nan 8.310 nan 0.000 0.498 93 H N -0.478 118.517 119.070 -0.126 0.000 3.170 93 H HA 0.386 4.943 4.556 0.001 0.000 0.264 93 H C -1.089 173.842 175.328 -0.663 0.000 1.113 93 H CA -0.062 55.801 56.048 -0.308 0.000 1.194 93 H CB 0.564 30.186 29.762 -0.233 0.000 1.553 93 H HN 0.419 nan 8.280 nan 0.000 0.538 94 F N 1.482 121.454 119.950 0.038 0.000 2.562 94 F HA 0.161 4.688 4.527 0.000 0.000 0.319 94 F C 1.169 176.968 175.800 -0.001 0.000 1.154 94 F CA -0.852 57.167 58.000 0.031 0.000 0.931 94 F CB 1.621 40.645 39.000 0.040 0.000 1.198 94 F HN -0.002 nan 8.300 nan 0.000 0.444 95 E N -0.196 120.070 120.200 0.110 0.000 2.216 95 E HA -0.083 4.268 4.350 0.001 0.000 0.192 95 E C -0.338 176.308 176.600 0.076 0.000 0.988 95 E CA 0.720 57.158 56.400 0.063 0.000 0.834 95 E CB 0.283 29.997 29.700 0.024 0.000 0.772 95 E HN 0.540 nan 8.360 nan 0.000 0.479 96 D N 0.553 121.020 120.400 0.111 0.000 2.453 96 D HA 0.331 4.971 4.640 0.001 0.000 0.238 96 D C -1.205 175.143 176.300 0.081 0.000 1.088 96 D CA -0.439 53.609 54.000 0.079 0.000 0.854 96 D CB 0.860 41.701 40.800 0.069 0.000 1.076 96 D HN 0.062 nan 8.370 nan 0.000 0.533 97 I N 2.925 123.524 120.570 0.048 0.000 2.433 97 I HA 0.332 4.502 4.170 0.001 0.000 0.292 97 I C -0.221 175.894 176.117 -0.003 0.000 1.001 97 I CA -0.662 60.646 61.300 0.014 0.000 1.119 97 I CB 2.258 40.262 38.000 0.007 0.000 1.289 97 I HN 0.269 nan 8.210 nan 0.000 0.438 98 T N 7.042 121.581 114.554 -0.024 0.000 2.792 98 T HA 0.567 4.918 4.350 0.001 0.000 0.280 98 T C -0.210 174.464 174.700 -0.043 0.000 0.990 98 T CA -0.530 61.555 62.100 -0.025 0.000 0.960 98 T CB 1.205 70.060 68.868 -0.023 0.000 0.939 98 T HN 0.376 nan 8.240 nan 0.000 0.439 99 M N 2.754 122.332 119.600 -0.037 0.000 2.537 99 M HA 0.623 5.104 4.480 0.001 0.000 0.324 99 M C 0.296 176.568 176.300 -0.048 0.000 1.187 99 M CA -0.711 54.557 55.300 -0.054 0.000 0.993 99 M CB 2.120 34.691 32.600 -0.048 0.000 1.666 99 M HN 0.779 nan 8.290 nan 0.000 0.461 100 T N -1.633 112.885 114.554 -0.060 0.000 2.843 100 T HA 0.780 5.131 4.350 0.001 0.000 0.302 100 T C -1.686 172.976 174.700 -0.064 0.000 1.232 100 T CA -0.790 61.278 62.100 -0.054 0.000 1.009 100 T CB 2.565 71.402 68.868 -0.051 0.000 1.254 100 T HN 0.734 nan 8.240 nan 0.000 0.504 101 D N -1.041 119.326 120.400 -0.055 0.000 2.766 101 D HA 0.306 4.947 4.640 0.001 0.000 0.244 101 D C -0.406 175.878 176.300 -0.025 0.000 1.198 101 D CA -0.622 53.342 54.000 -0.061 0.000 0.739 101 D CB 1.190 41.938 40.800 -0.087 0.000 1.379 101 D HN 0.436 nan 8.370 nan 0.000 0.437 102 F N 1.874 121.708 119.950 -0.192 0.000 2.325 102 F HA 0.342 4.869 4.527 0.001 0.000 0.299 102 F C 0.006 175.728 175.800 -0.130 0.000 1.090 102 F CA 0.792 58.692 58.000 -0.168 0.000 1.392 102 F CB 0.244 39.103 39.000 -0.236 0.000 1.053 102 F HN 0.266 nan 8.300 nan 0.000 0.521 103 L N 1.009 122.172 121.223 -0.100 0.000 2.289 103 L HA 0.195 4.536 4.340 0.001 0.000 0.285 103 L C 1.385 178.202 176.870 -0.090 0.000 1.049 103 L CA -0.412 54.356 54.840 -0.119 0.000 0.804 103 L CB 1.562 43.597 42.059 -0.040 0.000 1.195 103 L HN -0.015 nan 8.230 nan 0.000 0.428 104 E N 2.997 123.141 120.200 -0.092 0.000 2.077 104 E HA -0.187 4.163 4.350 0.001 0.000 0.193 104 E C 1.610 178.214 176.600 0.006 0.000 0.989 104 E CA 2.036 58.407 56.400 -0.049 0.000 0.800 104 E CB -0.061 29.610 29.700 -0.049 0.000 0.746 104 E HN 0.524 nan 8.360 nan 0.000 0.452 105 V N -0.010 119.928 119.914 0.039 0.000 2.324 105 V HA -0.285 3.835 4.120 0.001 0.000 0.250 105 V C 1.992 178.146 176.094 0.099 0.000 1.060 105 V CA 2.212 64.564 62.300 0.087 0.000 1.042 105 V CB -0.945 30.963 31.823 0.141 0.000 0.650 105 V HN 0.199 nan 8.190 nan 0.000 0.450 106 N N 0.753 119.502 118.700 0.082 0.000 2.171 106 N HA -0.067 4.673 4.740 0.001 0.000 0.184 106 N C 2.044 177.585 175.510 0.052 0.000 1.021 106 N CA 1.719 54.814 53.050 0.075 0.000 0.854 106 N CB -0.391 38.099 38.487 0.006 0.000 0.994 106 N HN 0.563 nan 8.380 nan 0.000 0.426 107 R N 0.953 121.466 120.500 0.022 0.000 2.120 107 R HA -0.054 4.287 4.340 0.001 0.000 0.234 107 R C 2.120 178.450 176.300 0.050 0.000 1.123 107 R CA 0.943 57.056 56.100 0.022 0.000 0.975 107 R CB -0.171 30.126 30.300 -0.004 0.000 0.866 107 R HN 0.421 nan 8.270 nan 0.000 0.446 108 Q N 0.297 120.131 119.800 0.056 0.000 2.050 108 Q HA -0.215 4.125 4.340 0.001 0.000 0.202 108 Q C 2.001 178.063 176.000 0.104 0.000 0.980 108 Q CA 1.517 57.362 55.803 0.071 0.000 0.840 108 Q CB -0.016 28.762 28.738 0.067 0.000 0.898 108 Q HN 0.181 nan 8.270 nan 0.000 0.424 109 E N 0.813 121.086 120.200 0.121 0.000 2.077 109 E HA -0.156 4.195 4.350 0.001 0.000 0.193 109 E C 1.784 178.507 176.600 0.204 0.000 0.989 109 E CA 0.994 57.492 56.400 0.162 0.000 0.800 109 E CB -0.199 29.597 29.700 0.161 0.000 0.746 109 E HN 0.278 nan 8.360 nan 0.000 0.452 110 L N -0.606 120.716 121.223 0.165 0.000 2.046 110 L HA -0.091 4.250 4.340 0.001 0.000 0.208 110 L C 2.445 179.453 176.870 0.229 0.000 1.077 110 L CA 1.212 56.168 54.840 0.193 0.000 0.747 110 L CB -0.796 41.325 42.059 0.104 0.000 0.896 110 L HN 0.336 nan 8.230 nan 0.000 0.432 111 G N -0.359 108.534 108.800 0.155 0.000 2.440 111 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 111 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 111 G C 1.720 176.707 174.900 0.145 0.000 1.154 111 G CA 0.419 45.595 45.100 0.126 0.000 0.767 111 G HN 0.267 nan 8.290 nan 0.000 0.552 112 R N -1.361 119.243 120.500 0.173 0.000 2.127 112 R HA -0.124 4.217 4.340 0.001 0.000 0.238 112 R C 2.203 178.642 176.300 0.231 0.000 1.134 112 R CA 1.368 57.573 56.100 0.176 0.000 0.975 112 R CB -0.270 30.141 30.300 0.186 0.000 0.865 112 R HN 0.594 nan 8.270 nan 0.000 0.447 113 W N 0.586 121.972 121.300 0.144 0.000 2.525 113 W HA 0.054 4.714 4.660 0.001 0.000 0.288 113 W C 1.523 178.120 176.519 0.129 0.000 1.200 113 W CA 0.576 58.029 57.345 0.180 0.000 1.349 113 W CB -0.185 29.444 29.460 0.281 0.000 1.102 113 W HN -0.109 nan 8.180 nan 0.000 0.558 114 L N 0.629 121.957 121.223 0.175 0.000 2.046 114 L HA -0.240 4.100 4.340 0.001 0.000 0.208 114 L C 2.270 179.060 176.870 -0.133 0.000 1.077 114 L CA 1.124 55.944 54.840 -0.033 0.000 0.747 114 L CB -0.811 41.310 42.059 0.104 0.000 0.896 114 L HN -0.006 nan 8.230 nan 0.000 0.432 115 Q N -0.038 119.732 119.800 -0.051 0.000 2.403 115 Q HA -0.022 4.319 4.340 0.001 0.000 0.203 115 Q C 0.204 176.157 176.000 -0.078 0.000 0.932 115 Q CA 0.142 55.914 55.803 -0.053 0.000 0.945 115 Q CB 0.162 28.897 28.738 -0.004 0.000 1.045 115 Q HN 0.464 nan 8.270 nan 0.000 0.511 116 E N 0.404 120.527 120.200 -0.127 0.000 2.791 116 E HA -0.215 4.136 4.350 0.001 0.000 0.271 116 E C -0.562 176.025 176.600 -0.022 0.000 1.044 116 E CA 0.436 56.767 56.400 -0.114 0.000 0.814 116 E CB -1.229 28.392 29.700 -0.132 0.000 1.400 116 E HN 0.514 nan 8.360 nan 0.000 0.423 117 E N 0.399 120.609 120.200 0.016 0.000 2.435 117 E HA 0.152 4.503 4.350 0.001 0.000 0.254 117 E C -2.215 174.419 176.600 0.056 0.000 1.289 117 E CA -1.302 55.121 56.400 0.038 0.000 0.983 117 E CB 0.298 30.030 29.700 0.052 0.000 1.010 117 E HN -0.039 nan 8.360 nan 0.000 0.509 118 P HA 0.133 nan 4.420 nan 0.000 0.280 118 P C -0.006 177.340 177.300 0.077 0.000 1.244 118 P CA 0.369 63.504 63.100 0.057 0.000 0.784 118 P CB 0.896 32.622 31.700 0.043 0.000 0.913 119 G N 1.559 110.407 108.800 0.080 0.000 2.179 119 G HA2 -0.170 3.790 3.960 0.001 0.000 0.260 119 G HA3 -0.170 3.790 3.960 0.001 0.000 0.260 119 G C 0.493 175.477 174.900 0.141 0.000 0.977 119 G CA -0.037 45.119 45.100 0.094 0.000 0.641 119 G HN 0.842 nan 8.290 nan 0.000 0.533 120 A N -0.241 122.684 122.820 0.175 0.000 2.507 120 A HA 0.530 4.850 4.320 0.001 0.000 0.235 120 A C 0.322 178.073 177.584 0.278 0.000 1.070 120 A CA 0.275 52.485 52.037 0.289 0.000 0.768 120 A CB 0.207 19.423 19.000 0.359 0.000 1.011 120 A HN 1.375 nan 8.150 nan 0.000 0.502 121 F N 1.502 121.536 119.950 0.141 0.000 2.459 121 F HA 0.270 4.797 4.527 0.000 0.000 0.346 121 F C 0.681 176.398 175.800 -0.137 0.000 1.128 121 F CA -0.150 57.779 58.000 -0.118 0.000 1.268 121 F CB 0.520 39.312 39.000 -0.347 0.000 1.161 121 F HN 0.631 nan 8.300 nan 0.000 0.583 122 N N 4.897 123.009 118.700 -0.979 0.000 2.437 122 N HA 0.083 4.824 4.740 0.001 0.000 0.243 122 N C -0.744 174.378 175.510 -0.648 0.000 1.041 122 N CA -0.345 52.381 53.050 -0.541 0.000 0.940 122 N CB -0.001 38.237 38.487 -0.415 0.000 1.133 122 N HN 0.646 nan 8.380 nan 0.000 0.506 123 W N 1.866 123.171 121.300 0.008 0.000 3.330 123 W HA 0.129 4.789 4.660 0.000 0.000 0.348 123 W C 1.976 178.593 176.519 0.164 0.000 1.205 123 W CA -0.285 57.107 57.345 0.078 0.000 1.841 123 W CB 0.087 29.454 29.460 -0.155 0.000 1.084 123 W HN 0.623 nan 8.180 nan 0.000 0.665 124 S N 0.093 115.905 115.700 0.187 0.000 2.400 124 S HA -0.265 4.206 4.470 0.001 0.000 0.232 124 S C 1.849 176.331 174.600 -0.197 0.000 1.025 124 S CA 1.102 59.213 58.200 -0.149 0.000 0.993 124 S CB -0.311 62.498 63.200 -0.651 0.000 0.808 124 S HN 0.100 nan 8.310 nan 0.000 0.478 125 M N 0.449 120.020 119.600 -0.048 0.000 2.117 125 M HA 0.013 4.493 4.480 0.001 0.000 0.262 125 M C 2.044 178.372 176.300 0.046 0.000 1.065 125 M CA 1.414 56.678 55.300 -0.059 0.000 1.114 125 M CB -1.616 30.913 32.600 -0.117 0.000 1.361 125 M HN 0.361 nan 8.290 nan 0.000 0.408 126 Y N 0.607 121.010 120.300 0.172 0.000 2.200 126 Y HA -0.099 4.452 4.550 0.001 0.000 0.290 126 Y C 2.798 178.832 175.900 0.225 0.000 1.137 126 Y CA 1.417 59.660 58.100 0.238 0.000 1.163 126 Y CB -1.078 37.603 38.460 0.369 0.000 0.988 126 Y HN 0.244 nan 8.280 nan 0.000 0.518 127 S N -0.030 115.902 115.700 0.386 0.000 2.359 127 S HA -0.267 4.203 4.470 0.001 0.000 0.224 127 S C 1.898 176.666 174.600 0.280 0.000 1.035 127 S CA 1.605 60.014 58.200 0.348 0.000 1.018 127 S CB -0.451 63.034 63.200 0.476 0.000 0.876 127 S HN 0.544 nan 8.310 nan 0.000 0.448 128 Q N 0.159 120.060 119.800 0.167 0.000 2.084 128 Q HA -0.126 4.214 4.340 0.001 0.000 0.202 128 Q C 2.036 178.066 176.000 0.050 0.000 0.978 128 Q CA 1.266 57.121 55.803 0.088 0.000 0.844 128 Q CB -0.274 28.401 28.738 -0.105 0.000 0.898 128 Q HN 0.652 nan 8.270 nan 0.000 0.426 129 H N -0.415 118.669 119.070 0.023 0.000 2.428 129 H HA 0.029 4.586 4.556 0.000 0.000 0.296 129 H C 2.032 177.389 175.328 0.049 0.000 1.062 129 H CA 1.029 57.083 56.048 0.010 0.000 1.350 129 H CB 0.249 29.981 29.762 -0.051 0.000 1.403 129 H HN 0.304 nan 8.280 nan 0.000 0.533 130 A N 0.333 123.262 122.820 0.183 0.000 1.930 130 A HA -0.148 4.173 4.320 0.001 0.000 0.217 130 A C 2.713 180.355 177.584 0.096 0.000 1.175 130 A CA 1.272 53.394 52.037 0.141 0.000 0.627 130 A CB -0.947 18.149 19.000 0.161 0.000 0.815 130 A HN 0.457 nan 8.150 nan 0.000 0.443 131 C N -1.440 117.923 119.300 0.105 0.000 2.446 131 C HA -0.022 4.438 4.460 0.001 0.000 0.277 131 C C 2.503 177.514 174.990 0.034 0.000 1.275 131 C CA 0.986 60.054 59.018 0.082 0.000 1.727 131 C CB -1.366 26.450 27.740 0.126 0.000 2.010 131 C HN 0.613 nan 8.230 nan 0.000 0.486 132 L N 0.825 122.041 121.223 -0.010 0.000 1.994 132 L HA -0.079 4.261 4.340 0.001 0.000 0.208 132 L C 2.259 179.112 176.870 -0.030 0.000 1.071 132 L CA 1.851 56.653 54.840 -0.063 0.000 0.745 132 L CB -0.655 41.278 42.059 -0.210 0.000 0.892 132 L HN 0.313 nan 8.230 nan 0.000 0.431 133 I N -1.016 119.549 120.570 -0.007 0.000 2.179 133 I HA -0.291 3.879 4.170 0.001 0.000 0.242 133 I C 2.331 178.456 176.117 0.014 0.000 1.088 133 I CA 1.272 62.578 61.300 0.010 0.000 1.357 133 I CB -0.376 37.641 38.000 0.029 0.000 1.051 133 I HN 0.331 nan 8.210 nan 0.000 0.409 134 E N 0.748 120.964 120.200 0.027 0.000 2.110 134 E HA -0.133 4.217 4.350 0.001 0.000 0.193 134 E C 1.315 177.928 176.600 0.022 0.000 0.988 134 E CA 0.792 57.211 56.400 0.031 0.000 0.804 134 E CB -0.188 29.538 29.700 0.043 0.000 0.745 134 E HN 0.615 nan 8.360 nan 0.000 0.458 135 G N 1.421 110.231 108.800 0.016 0.000 2.295 135 G HA2 -0.320 3.641 3.960 0.001 0.000 0.287 135 G HA3 -0.320 3.641 3.960 0.001 0.000 0.287 135 G C 0.347 175.255 174.900 0.012 0.000 1.055 135 G CA 0.731 45.838 45.100 0.011 0.000 0.922 135 G HN 0.233 nan 8.290 nan 0.000 0.503 136 K N -0.566 119.843 120.400 0.014 0.000 2.414 136 K HA 0.415 4.735 4.320 0.001 0.000 0.204 136 K C 1.843 178.447 176.600 0.008 0.000 1.026 136 K CA 0.150 56.442 56.287 0.009 0.000 1.108 136 K CB 0.669 33.173 32.500 0.006 0.000 0.855 136 K HN 1.250 nan 8.250 nan 0.000 0.517 137 G N 2.410 111.218 108.800 0.012 0.000 2.189 137 G HA2 -0.354 3.607 3.960 0.001 0.000 0.267 137 G HA3 -0.354 3.607 3.960 0.001 0.000 0.267 137 G C -0.050 174.860 174.900 0.015 0.000 0.975 137 G CA 0.593 45.700 45.100 0.012 0.000 0.644 137 G HN 0.496 nan 8.290 nan 0.000 0.537 138 E N 0.551 120.764 120.200 0.020 0.000 2.392 138 E HA 0.375 4.725 4.350 0.001 0.000 0.264 138 E C 1.334 177.961 176.600 0.046 0.000 1.024 138 E CA -0.279 56.134 56.400 0.022 0.000 0.903 138 E CB 0.226 29.940 29.700 0.024 0.000 0.963 138 E HN 0.716 nan 8.360 nan 0.000 0.432 139 C N 5.693 125.004 119.300 0.018 0.000 2.539 139 C HA 0.325 4.785 4.460 0.001 0.000 0.392 139 C C 1.794 176.810 174.990 0.043 0.000 1.269 139 C CA -0.759 58.267 59.018 0.014 0.000 2.250 139 C CB -0.261 27.422 27.740 -0.095 0.000 2.584 139 C HN 1.069 nan 8.230 nan 0.000 0.589 140 W N 1.740 123.071 121.300 0.051 0.000 2.392 140 W HA -0.075 4.585 4.660 0.001 0.000 0.279 140 W C 1.373 177.948 176.519 0.093 0.000 1.225 140 W CA 1.295 58.691 57.345 0.085 0.000 1.233 140 W CB -1.193 28.333 29.460 0.110 0.000 1.122 140 W HN 0.780 nan 8.180 nan 0.000 0.561 141 Q N 1.224 120.638 119.800 -0.643 0.000 2.124 141 Q HA -0.156 4.184 4.340 0.001 0.000 0.202 141 Q C 1.693 177.578 176.000 -0.192 0.000 0.977 141 Q CA 2.304 57.774 55.803 -0.556 0.000 0.850 141 Q CB -0.570 27.733 28.738 -0.725 0.000 0.901 141 Q HN 0.142 nan 8.270 nan 0.000 0.429 142 D N -0.168 120.147 120.400 -0.141 0.000 2.178 142 D HA -0.124 4.516 4.640 0.001 0.000 0.202 142 D C 1.629 177.929 176.300 -0.001 0.000 0.974 142 D CA 0.944 54.903 54.000 -0.067 0.000 0.841 142 D CB -0.024 40.740 40.800 -0.060 0.000 0.953 142 D HN 0.074 nan 8.370 nan 0.000 0.478 143 K N 1.323 121.757 120.400 0.057 0.000 2.025 143 K HA -0.084 4.237 4.320 0.001 0.000 0.207 143 K C 1.713 178.408 176.600 0.158 0.000 1.049 143 K CA 1.255 57.610 56.287 0.113 0.000 0.933 143 K CB -0.080 32.527 32.500 0.179 0.000 0.714 143 K HN 0.049 nan 8.250 nan 0.000 0.438 144 E N 0.032 120.368 120.200 0.227 0.000 2.150 144 E HA -0.178 4.173 4.350 0.001 0.000 0.193 144 E C 2.221 178.879 176.600 0.096 0.000 0.985 144 E CA 0.758 57.334 56.400 0.294 0.000 0.814 144 E CB -0.109 29.829 29.700 0.396 0.000 0.752 144 E HN 0.283 nan 8.360 nan 0.000 0.466 145 R N 1.196 121.708 120.500 0.019 0.000 2.073 145 R HA -0.202 4.138 4.340 0.001 0.000 0.234 145 R C 2.439 178.730 176.300 -0.015 0.000 1.134 145 R CA 1.784 57.861 56.100 -0.038 0.000 0.952 145 R CB -0.092 30.173 30.300 -0.058 0.000 0.850 145 R HN 0.151 nan 8.270 nan 0.000 0.433 146 Q N 0.295 120.100 119.800 0.008 0.000 2.050 146 Q HA -0.198 4.142 4.340 0.001 0.000 0.202 146 Q C 2.139 178.156 176.000 0.029 0.000 0.980 146 Q CA 1.661 57.469 55.803 0.007 0.000 0.840 146 Q CB -0.151 28.588 28.738 0.002 0.000 0.898 146 Q HN 0.303 nan 8.270 nan 0.000 0.424 147 L N 0.989 122.256 121.223 0.073 0.000 1.989 147 L HA -0.193 4.148 4.340 0.001 0.000 0.211 147 L C 2.290 179.217 176.870 0.095 0.000 1.071 147 L CA 1.887 56.790 54.840 0.106 0.000 0.749 147 L CB -0.484 41.700 42.059 0.208 0.000 0.890 147 L HN 0.150 nan 8.230 nan 0.000 0.431 148 R N -0.552 119.985 120.500 0.062 0.000 2.117 148 R HA -0.171 4.169 4.340 0.001 0.000 0.243 148 R C 2.176 178.470 176.300 -0.011 0.000 1.143 148 R CA 1.353 57.443 56.100 -0.017 0.000 0.968 148 R CB -0.697 29.504 30.300 -0.165 0.000 0.863 148 R HN 0.575 nan 8.270 nan 0.000 0.444 149 A N 1.058 123.872 122.820 -0.011 0.000 1.930 149 A HA -0.113 4.207 4.320 0.001 0.000 0.217 149 A C 1.972 179.558 177.584 0.004 0.000 1.175 149 A CA 0.988 53.019 52.037 -0.011 0.000 0.627 149 A CB -0.181 18.808 19.000 -0.017 0.000 0.815 149 A HN 0.214 nan 8.150 nan 0.000 0.443 150 R N -0.723 119.787 120.500 0.017 0.000 2.246 150 R HA 0.115 4.456 4.340 0.001 0.000 0.199 150 R C -0.286 176.032 176.300 0.030 0.000 0.984 150 R CA 0.129 56.245 56.100 0.026 0.000 1.015 150 R CB -0.005 30.316 30.300 0.035 0.000 0.930 150 R HN 0.276 nan 8.270 nan 0.000 0.475 151 V N 3.293 123.226 119.914 0.032 0.000 2.370 151 V HA 0.014 4.134 4.120 0.001 0.000 0.257 151 V C 0.887 176.994 176.094 0.022 0.000 1.064 151 V CA 0.309 62.627 62.300 0.030 0.000 0.975 151 V CB 0.970 32.823 31.823 0.050 0.000 1.067 151 V HN 0.121 nan 8.190 nan 0.000 0.485 152 K N 4.682 125.092 120.400 0.017 0.000 2.243 152 K HA 0.095 4.415 4.320 0.001 0.000 0.201 152 K C 0.786 177.392 176.600 0.009 0.000 1.051 152 K CA 0.731 57.026 56.287 0.012 0.000 0.970 152 K CB 0.128 32.636 32.500 0.013 0.000 0.755 152 K HN 0.784 nan 8.250 nan 0.000 0.465 153 R N -1.335 119.170 120.500 0.008 0.000 2.663 153 R HA 0.440 4.780 4.340 0.001 0.000 0.267 153 R C -1.414 174.887 176.300 0.001 0.000 1.038 153 R CA -0.736 55.367 56.100 0.005 0.000 0.886 153 R CB 1.187 31.488 30.300 0.000 0.000 1.249 153 R HN -0.245 nan 8.270 nan 0.000 0.463 154 V N 3.436 123.351 119.914 0.002 0.000 2.325 154 V HA 0.381 4.502 4.120 0.001 0.000 0.280 154 V C -0.287 175.800 176.094 -0.012 0.000 1.016 154 V CA -0.591 61.707 62.300 -0.003 0.000 0.818 154 V CB 1.033 32.862 31.823 0.010 0.000 1.019 154 V HN 0.514 nan 8.190 nan 0.000 0.434 155 L N 6.975 128.186 121.223 -0.021 0.000 2.334 155 L HA 0.645 4.985 4.340 0.001 0.000 0.272 155 L C -2.207 174.643 176.870 -0.034 0.000 1.020 155 L CA -2.041 52.784 54.840 -0.025 0.000 0.812 155 L CB 2.370 44.416 42.059 -0.022 0.000 1.264 155 L HN 0.337 nan 8.230 nan 0.000 0.439 156 P HA 0.310 nan 4.420 nan 0.000 0.274 156 P C -0.935 176.350 177.300 -0.026 0.000 1.231 156 P CA -0.081 62.988 63.100 -0.052 0.000 0.790 156 P CB 2.146 33.801 31.700 -0.075 0.000 0.951 157 I N 0.077 120.649 120.570 0.004 0.000 2.947 157 I HA 0.391 4.562 4.170 0.001 0.000 0.301 157 I C -2.093 174.091 176.117 0.113 0.000 1.453 157 I CA -0.638 60.678 61.300 0.027 0.000 0.984 157 I CB 2.744 40.738 38.000 -0.011 0.000 1.333 157 I HN 0.193 nan 8.210 nan 0.000 0.475 158 D N 4.580 125.025 120.400 0.075 0.000 2.323 158 D HA 0.200 4.841 4.640 0.001 0.000 0.242 158 D C 0.633 176.910 176.300 -0.040 0.000 1.347 158 D CA -0.308 53.734 54.000 0.070 0.000 0.988 158 D CB 1.793 42.704 40.800 0.185 0.000 1.314 158 D HN 0.394 nan 8.370 nan 0.000 0.564 159 V N 2.093 121.907 119.914 -0.166 0.000 2.828 159 V HA -0.146 3.974 4.120 0.001 0.000 0.260 159 V C 1.516 177.629 176.094 0.032 0.000 1.101 159 V CA 1.216 63.438 62.300 -0.130 0.000 1.123 159 V CB -0.813 30.862 31.823 -0.246 0.000 0.704 159 V HN 0.510 nan 8.190 nan 0.000 0.493 160 H N -0.216 118.916 119.070 0.103 0.000 2.547 160 H HA 0.229 4.785 4.556 0.001 0.000 0.272 160 H C 0.795 176.210 175.328 0.146 0.000 0.989 160 H CA 0.504 56.658 56.048 0.176 0.000 1.214 160 H CB 0.076 29.865 29.762 0.046 0.000 1.389 160 H HN 0.527 nan 8.280 nan 0.000 0.577 161 Q N 0.532 120.374 119.800 0.069 0.000 2.235 161 Q HA 0.150 4.491 4.340 0.001 0.000 0.250 161 Q C -1.654 174.015 176.000 -0.551 0.000 0.909 161 Q CA -2.204 53.510 55.803 -0.147 0.000 0.910 161 Q CB 1.197 29.902 28.738 -0.056 0.000 1.223 161 Q HN 0.077 nan 8.270 nan 0.000 0.432 162 P HA -0.139 nan 4.420 nan 0.000 0.221 162 P C -0.274 176.843 177.300 -0.304 0.000 1.145 162 P CA 1.418 64.138 63.100 -0.634 0.000 0.795 162 P CB 0.423 31.955 31.700 -0.280 0.000 0.775 163 Q N -1.543 118.138 119.800 -0.198 0.000 2.700 163 Q HA 0.187 4.527 4.340 0.001 0.000 0.249 163 Q C -2.015 173.939 176.000 -0.075 0.000 1.033 163 Q CA -1.833 53.910 55.803 -0.100 0.000 0.804 163 Q CB 1.147 29.846 28.738 -0.066 0.000 1.164 163 Q HN 0.094 nan 8.270 nan 0.000 0.500 164 P HA -0.265 nan 4.420 nan 0.000 0.219 164 P C 0.971 178.260 177.300 -0.018 0.000 1.161 164 P CA 1.522 64.604 63.100 -0.031 0.000 0.909 164 P CB 0.317 32.006 31.700 -0.018 0.000 0.793 165 L N -3.350 117.860 121.223 -0.021 0.000 2.240 165 L HA 0.152 4.492 4.340 0.001 0.000 0.211 165 L C 1.431 178.292 176.870 -0.016 0.000 1.106 165 L CA 0.775 55.605 54.840 -0.017 0.000 0.793 165 L CB -0.869 41.179 42.059 -0.018 0.000 0.927 165 L HN 0.208 nan 8.230 nan 0.000 0.446 166 G N -1.671 107.117 108.800 -0.020 0.000 2.352 166 G HA2 -0.009 3.951 3.960 0.001 0.000 0.324 166 G HA3 -0.009 3.951 3.960 0.001 0.000 0.324 166 G C 0.178 175.067 174.900 -0.019 0.000 1.249 166 G CA -0.184 44.905 45.100 -0.019 0.000 1.053 166 G HN 0.065 nan 8.290 nan 0.000 0.492 167 A N -0.579 122.232 122.820 -0.016 0.000 1.832 167 A HA 0.534 4.854 4.320 0.001 0.000 0.214 167 A C 2.109 179.686 177.584 -0.012 0.000 1.242 167 A CA 2.433 54.462 52.037 -0.014 0.000 0.603 167 A CB -0.812 18.181 19.000 -0.012 0.000 0.902 167 A HN 2.330 nan 8.150 nan 0.000 0.455 168 G N 0.990 109.784 108.800 -0.010 0.000 4.126 168 G HA2 0.424 4.385 3.960 0.001 0.000 0.282 168 G HA3 0.424 4.385 3.960 0.001 0.000 0.282 168 G C 0.196 175.091 174.900 -0.009 0.000 1.221 168 G CA 0.492 45.587 45.100 -0.008 0.000 1.527 168 G HN 0.683 nan 8.290 nan 0.000 0.612 169 S N 0.805 116.500 115.700 -0.010 0.000 2.549 169 S HA 0.296 4.766 4.470 0.001 0.000 0.279 169 S C -1.408 173.188 174.600 -0.007 0.000 1.321 169 S CA -0.920 57.274 58.200 -0.010 0.000 1.054 169 S CB 1.858 65.051 63.200 -0.012 0.000 0.899 169 S HN 0.081 nan 8.310 nan 0.000 0.497 170 P HA 0.213 nan 4.420 nan 0.000 0.242 170 P C -0.069 177.230 177.300 -0.002 0.000 1.197 170 P CA 0.390 63.488 63.100 -0.004 0.000 0.765 170 P CB -0.155 31.543 31.700 -0.004 0.000 0.936 171 A N 1.065 123.883 122.820 -0.003 0.000 2.328 171 A HA 0.461 4.782 4.320 0.001 0.000 0.284 171 A C -2.347 175.239 177.584 0.003 0.000 1.160 171 A CA -1.563 50.473 52.037 -0.002 0.000 0.818 171 A CB -0.331 18.665 19.000 -0.007 0.000 1.087 171 A HN -0.019 nan 8.150 nan 0.000 0.504 172 P HA 0.314 nan 4.420 nan 0.000 0.265 172 P C -1.007 176.302 177.300 0.014 0.000 1.222 172 P CA 0.527 63.636 63.100 0.015 0.000 0.767 172 P CB 0.279 31.994 31.700 0.026 0.000 0.801 173 L N 5.505 126.735 121.223 0.011 0.000 2.370 173 L HA 0.587 4.927 4.340 0.001 0.000 0.266 173 L C -1.673 175.203 176.870 0.010 0.000 1.002 173 L CA -2.025 52.820 54.840 0.009 0.000 0.818 173 L CB 1.798 43.857 42.059 0.001 0.000 1.325 173 L HN 0.289 nan 8.230 nan 0.000 0.418 174 P HA 0.378 nan 4.420 nan 0.000 0.276 174 P C -0.937 176.377 177.300 0.024 0.000 1.244 174 P CA -0.484 62.623 63.100 0.011 0.000 0.801 174 P CB 1.310 33.013 31.700 0.006 0.000 1.006 175 A N 1.192 124.026 122.820 0.022 0.000 2.322 175 A HA 0.172 4.492 4.320 0.001 0.000 0.269 175 A C 0.996 178.615 177.584 0.059 0.000 1.094 175 A CA -0.402 51.654 52.037 0.032 0.000 0.807 175 A CB 0.036 19.037 19.000 0.002 0.000 1.047 175 A HN 0.568 nan 8.150 nan 0.000 0.487 176 D N 0.174 120.641 120.400 0.111 0.000 2.269 176 D HA 0.261 4.901 4.640 0.001 0.000 0.208 176 D C 0.609 177.019 176.300 0.184 0.000 0.963 176 D CA 1.895 56.010 54.000 0.192 0.000 0.864 176 D CB 0.235 41.250 40.800 0.359 0.000 0.936 176 D HN 0.753 nan 8.370 nan 0.000 0.505 177 A N -0.404 122.442 122.820 0.043 0.000 2.608 177 A HA 0.638 4.959 4.320 0.001 0.000 0.292 177 A C -1.666 175.856 177.584 -0.105 0.000 1.066 177 A CA -0.625 51.402 52.037 -0.017 0.000 0.676 177 A CB 0.957 19.896 19.000 -0.102 0.000 1.277 177 A HN 0.032 nan 8.150 nan 0.000 0.413 178 L N 0.580 121.776 121.223 -0.045 0.000 2.370 178 L HA 0.802 5.142 4.340 0.001 0.000 0.266 178 L C -1.038 175.791 176.870 -0.069 0.000 1.002 178 L CA -1.135 53.668 54.840 -0.062 0.000 0.818 178 L CB 2.260 44.309 42.059 -0.017 0.000 1.325 178 L HN 0.497 nan 8.230 nan 0.000 0.418 179 V N 0.855 120.718 119.914 -0.085 0.000 2.709 179 V HA 0.618 4.738 4.120 0.001 0.000 0.308 179 V C -0.647 175.393 176.094 -0.091 0.000 1.062 179 V CA -0.452 61.802 62.300 -0.077 0.000 0.901 179 V CB 2.013 33.797 31.823 -0.066 0.000 1.003 179 V HN 0.748 nan 8.190 nan 0.000 0.425 180 S N 2.801 118.445 115.700 -0.094 0.000 2.668 180 S HA 0.813 5.283 4.470 0.001 0.000 0.277 180 S C -0.853 173.685 174.600 -0.103 0.000 1.170 180 S CA 0.054 58.197 58.200 -0.094 0.000 0.994 180 S CB 1.370 64.513 63.200 -0.094 0.000 1.051 180 S HN 1.313 nan 8.310 nan 0.000 0.484 181 A N 3.247 126.025 122.820 -0.070 0.000 2.319 181 A HA 0.781 5.101 4.320 0.001 0.000 0.310 181 A C -0.156 177.490 177.584 0.102 0.000 1.152 181 A CA -0.572 51.416 52.037 -0.082 0.000 0.783 181 A CB -0.264 18.793 19.000 0.095 0.000 1.184 181 A HN 1.401 nan 8.150 nan 0.000 0.474 182 F N 0.365 120.328 119.950 0.022 0.000 3.093 182 F HA -0.305 4.222 4.527 0.000 0.000 0.287 182 F C 1.490 177.316 175.800 0.043 0.000 0.882 182 F CA 0.862 58.886 58.000 0.042 0.000 1.063 182 F CB -1.755 37.294 39.000 0.083 0.000 1.097 182 F HN 0.705 nan 8.300 nan 0.000 0.604 183 C N -0.158 119.217 119.300 0.126 0.000 2.742 183 C HA 0.166 4.626 4.460 0.001 0.000 0.284 183 C C 2.605 177.630 174.990 0.058 0.000 1.481 183 C CA 0.862 59.908 59.018 0.047 0.000 1.809 183 C CB -1.064 26.648 27.740 -0.047 0.000 1.991 183 C HN 0.502 nan 8.230 nan 0.000 0.660 184 L N 2.360 123.597 121.223 0.022 0.000 1.991 184 L HA -0.196 4.144 4.340 0.001 0.000 0.221 184 L C 2.886 179.929 176.870 0.287 0.000 1.079 184 L CA 2.655 57.490 54.840 -0.008 0.000 0.778 184 L CB -1.253 40.606 42.059 -0.332 0.000 0.893 184 L HN 0.627 nan 8.230 nan 0.000 0.437 185 E N 1.114 121.632 120.200 0.529 0.000 2.150 185 E HA -0.198 4.152 4.350 0.001 0.000 0.193 185 E C 1.999 178.810 176.600 0.352 0.000 0.985 185 E CA 1.448 58.144 56.400 0.492 0.000 0.814 185 E CB -0.268 29.652 29.700 0.367 0.000 0.752 185 E HN 0.451 nan 8.360 nan 0.000 0.466 186 A N 1.527 124.545 122.820 0.330 0.000 2.168 186 A HA 0.039 4.359 4.320 0.001 0.000 0.215 186 A C 2.170 180.021 177.584 0.445 0.000 1.152 186 A CA 1.244 53.527 52.037 0.410 0.000 0.716 186 A CB -0.244 18.995 19.000 0.398 0.000 0.794 186 A HN 0.312 nan 8.150 nan 0.000 0.465 187 V N -4.571 115.515 119.914 0.287 0.000 3.432 187 V HA 0.353 4.474 4.120 0.001 0.000 0.298 187 V C 0.218 176.508 176.094 0.328 0.000 1.464 187 V CA 0.143 62.595 62.300 0.254 0.000 1.046 187 V CB 0.018 31.801 31.823 -0.067 0.000 0.887 187 V HN 0.144 nan 8.190 nan 0.000 0.441 188 S N 3.463 119.347 115.700 0.307 0.000 2.437 188 S HA 0.533 5.003 4.470 0.001 0.000 0.305 188 S C -1.653 173.076 174.600 0.215 0.000 1.109 188 S CA -0.687 57.690 58.200 0.294 0.000 1.099 188 S CB 1.937 65.334 63.200 0.327 0.000 1.004 188 S HN 0.401 nan 8.310 nan 0.000 0.475 189 P HA -0.005 nan 4.420 nan 0.000 0.225 189 P C -0.283 177.074 177.300 0.095 0.000 1.156 189 P CA 0.962 64.125 63.100 0.105 0.000 0.787 189 P CB -0.115 31.620 31.700 0.058 0.000 0.802 190 D N -3.441 117.021 120.400 0.102 0.000 2.692 190 D HA 0.112 4.753 4.640 0.001 0.000 0.303 190 D C 0.934 177.294 176.300 0.100 0.000 1.278 190 D CA -0.881 53.166 54.000 0.079 0.000 0.852 190 D CB 0.109 40.941 40.800 0.053 0.000 1.375 190 D HN -0.290 nan 8.370 nan 0.000 0.453 191 L N -0.017 121.240 121.223 0.058 0.000 1.990 191 L HA -0.198 4.142 4.340 0.001 0.000 0.213 191 L C 2.459 179.408 176.870 0.131 0.000 1.072 191 L CA 2.260 57.138 54.840 0.064 0.000 0.755 191 L CB -0.654 41.408 42.059 0.005 0.000 0.889 191 L HN 0.732 nan 8.230 nan 0.000 0.432 192 A N -0.772 122.097 122.820 0.082 0.000 1.917 192 A HA -0.251 4.069 4.320 0.001 0.000 0.219 192 A C 2.383 180.011 177.584 0.074 0.000 1.182 192 A CA 2.334 54.411 52.037 0.067 0.000 0.633 192 A CB -0.712 18.311 19.000 0.040 0.000 0.819 192 A HN 0.534 nan 8.150 nan 0.000 0.448 193 S N -1.117 114.638 115.700 0.092 0.000 2.368 193 S HA -0.137 4.334 4.470 0.001 0.000 0.225 193 S C 1.663 176.331 174.600 0.115 0.000 1.030 193 S CA 1.338 59.592 58.200 0.091 0.000 0.999 193 S CB -0.589 62.676 63.200 0.109 0.000 0.844 193 S HN 0.606 nan 8.310 nan 0.000 0.459 194 F N 2.538 122.502 119.950 0.023 0.000 2.091 194 F HA -0.246 4.282 4.527 0.001 0.000 0.299 194 F C 2.614 178.397 175.800 -0.028 0.000 1.103 194 F CA 2.016 60.023 58.000 0.011 0.000 1.228 194 F CB -0.570 38.440 39.000 0.016 0.000 0.984 194 F HN 0.122 nan 8.300 nan 0.000 0.477 195 Q N 0.659 120.546 119.800 0.145 0.000 2.020 195 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 195 Q C 2.357 178.286 176.000 -0.119 0.000 0.982 195 Q CA 2.107 57.927 55.803 0.028 0.000 0.838 195 Q CB -0.340 28.439 28.738 0.068 0.000 0.899 195 Q HN 0.378 nan 8.270 nan 0.000 0.423 196 R N -0.405 120.005 120.500 -0.150 0.000 2.091 196 R HA -0.101 4.239 4.340 0.001 0.000 0.238 196 R C 2.295 178.196 176.300 -0.665 0.000 1.136 196 R CA 1.188 57.078 56.100 -0.350 0.000 0.959 196 R CB -0.632 29.487 30.300 -0.301 0.000 0.856 196 R HN 0.374 nan 8.270 nan 0.000 0.437 197 A N 1.235 123.787 122.820 -0.447 0.000 1.940 197 A HA -0.173 4.147 4.320 0.001 0.000 0.219 197 A C 2.081 179.486 177.584 -0.297 0.000 1.176 197 A CA 1.166 52.986 52.037 -0.362 0.000 0.631 197 A CB -0.390 18.458 19.000 -0.253 0.000 0.814 197 A HN 0.240 nan 8.150 nan 0.000 0.446 198 L N -0.227 120.800 121.223 -0.327 0.000 2.109 198 L HA -0.084 4.257 4.340 0.001 0.000 0.207 198 L C 1.482 178.309 176.870 -0.072 0.000 1.086 198 L CA 2.204 56.907 54.840 -0.229 0.000 0.760 198 L CB -0.502 41.400 42.059 -0.262 0.000 0.910 198 L HN 0.308 nan 8.230 nan 0.000 0.437 199 D N -1.378 118.967 120.400 -0.092 0.000 2.144 199 D HA -0.166 4.474 4.640 0.001 0.000 0.200 199 D C 1.966 178.317 176.300 0.084 0.000 0.978 199 D CA 1.401 55.398 54.000 -0.004 0.000 0.833 199 D CB -0.186 40.606 40.800 -0.013 0.000 0.961 199 D HN 0.579 nan 8.370 nan 0.000 0.470 200 H N 0.716 119.770 119.070 -0.026 0.000 2.321 200 H HA -0.064 4.493 4.556 0.001 0.000 0.300 200 H C 2.428 177.737 175.328 -0.032 0.000 1.087 200 H CA 1.123 57.154 56.048 -0.027 0.000 1.319 200 H CB 0.021 29.763 29.762 -0.033 0.000 1.379 200 H HN 0.215 nan 8.280 nan 0.000 0.501 201 I N -1.189 119.432 120.570 0.086 0.000 2.546 201 I HA -0.093 4.077 4.170 0.001 0.000 0.255 201 I C 1.796 177.943 176.117 0.050 0.000 1.163 201 I CA 1.159 62.480 61.300 0.034 0.000 1.457 201 I CB -0.331 37.659 38.000 -0.016 0.000 1.092 201 I HN 0.002 nan 8.210 nan 0.000 0.434 202 T N 1.404 116.003 114.554 0.074 0.000 2.881 202 T HA -0.141 4.209 4.350 0.001 0.000 0.270 202 T C 1.974 176.680 174.700 0.011 0.000 1.068 202 T CA 2.129 64.278 62.100 0.082 0.000 1.131 202 T CB -0.593 68.314 68.868 0.065 0.000 0.871 202 T HN 0.719 nan 8.240 nan 0.000 0.479 203 T N 0.989 115.552 114.554 0.015 0.000 2.915 203 T HA 0.064 4.414 4.350 0.001 0.000 0.269 203 T C 1.873 176.570 174.700 -0.005 0.000 1.071 203 T CA 0.626 62.724 62.100 -0.003 0.000 1.132 203 T CB -0.616 68.255 68.868 0.005 0.000 0.878 203 T HN 0.343 nan 8.240 nan 0.000 0.479 204 L N -0.276 120.951 121.223 0.006 0.000 2.376 204 L HA 0.304 4.644 4.340 0.001 0.000 0.219 204 L C 0.867 177.741 176.870 0.006 0.000 1.133 204 L CA -0.004 54.837 54.840 0.002 0.000 0.816 204 L CB -0.352 41.707 42.059 0.001 0.000 0.933 204 L HN 0.285 nan 8.230 nan 0.000 0.449 205 L N 0.903 122.132 121.223 0.010 0.000 2.275 205 L HA 0.286 4.626 4.340 0.001 0.000 0.288 205 L C 0.533 177.396 176.870 -0.012 0.000 1.046 205 L CA -0.247 54.602 54.840 0.014 0.000 0.805 205 L CB 0.850 42.940 42.059 0.051 0.000 1.193 205 L HN 0.050 nan 8.230 nan 0.000 0.426 206 R N 5.962 126.462 120.500 -0.001 0.000 2.590 206 R HA 0.244 4.584 4.340 0.001 0.000 0.274 206 R C -2.422 173.856 176.300 -0.038 0.000 1.061 206 R CA -1.084 55.010 56.100 -0.011 0.000 1.081 206 R CB 0.282 30.589 30.300 0.012 0.000 0.984 206 R HN 0.467 nan 8.270 nan 0.000 0.448 207 P HA 0.010 nan 4.420 nan 0.000 0.264 207 P C 0.252 177.509 177.300 -0.072 0.000 1.183 207 P CA 1.380 64.435 63.100 -0.076 0.000 0.763 207 P CB 0.542 32.205 31.700 -0.061 0.000 0.807 208 G N 1.619 110.356 108.800 -0.104 0.000 2.205 208 G HA2 -0.194 3.766 3.960 0.001 0.000 0.261 208 G HA3 -0.194 3.766 3.960 0.001 0.000 0.261 208 G C 0.719 175.494 174.900 -0.207 0.000 0.980 208 G CA -0.051 44.977 45.100 -0.119 0.000 0.632 208 G HN 0.887 nan 8.290 nan 0.000 0.533 209 G N -0.794 107.917 108.800 -0.148 0.000 2.683 209 G HA2 0.487 4.447 3.960 0.001 0.000 0.260 209 G HA3 0.487 4.447 3.960 0.001 0.000 0.260 209 G C -0.309 174.443 174.900 -0.247 0.000 1.238 209 G CA -0.087 44.936 45.100 -0.128 0.000 0.934 209 G HN 0.481 nan 8.290 nan 0.000 0.534 210 H N -1.215 117.969 119.070 0.189 0.000 2.637 210 H HA 0.478 5.034 4.556 0.001 0.000 0.363 210 H C -1.036 174.385 175.328 0.155 0.000 1.131 210 H CA -0.535 55.651 56.048 0.230 0.000 1.183 210 H CB 2.158 32.077 29.762 0.261 0.000 1.637 210 H HN 0.353 nan 8.280 nan 0.000 0.531 211 L N 3.261 124.646 121.223 0.271 0.000 2.381 211 L HA 0.398 4.738 4.340 0.001 0.000 0.274 211 L C -1.554 175.302 176.870 -0.024 0.000 0.988 211 L CA -0.427 54.447 54.840 0.056 0.000 0.824 211 L CB 1.154 43.143 42.059 -0.118 0.000 1.263 211 L HN 0.468 nan 8.230 nan 0.000 0.410 212 L N 6.231 127.396 121.223 -0.096 0.000 2.295 212 L HA 0.485 4.825 4.340 0.001 0.000 0.281 212 L C -1.031 175.719 176.870 -0.201 0.000 1.018 212 L CA -0.627 54.090 54.840 -0.204 0.000 0.841 212 L CB 1.584 43.551 42.059 -0.153 0.000 1.218 212 L HN 0.541 nan 8.230 nan 0.000 0.424 213 L N 5.445 126.507 121.223 -0.269 0.000 2.313 213 L HA 0.627 4.967 4.340 0.001 0.000 0.283 213 L C -0.652 176.114 176.870 -0.174 0.000 1.013 213 L CA 0.033 54.785 54.840 -0.145 0.000 0.816 213 L CB 1.485 43.526 42.059 -0.032 0.000 1.236 213 L HN 0.375 nan 8.230 nan 0.000 0.419 214 I N 4.143 124.538 120.570 -0.292 0.000 2.569 214 I HA 0.861 5.032 4.170 0.001 0.000 0.296 214 I C 0.262 175.691 176.117 -1.147 0.000 1.028 214 I CA -0.535 60.405 61.300 -0.601 0.000 1.082 214 I CB 2.097 39.900 38.000 -0.328 0.000 1.264 214 I HN 0.744 nan 8.210 nan 0.000 0.429 215 G N 2.952 110.629 108.800 -1.872 0.000 2.559 215 G HA2 0.639 4.599 3.960 0.001 0.000 0.291 215 G HA3 0.639 4.599 3.960 0.001 0.000 0.291 215 G C -1.823 172.628 174.900 -0.750 0.000 1.424 215 G CA -0.555 43.680 45.100 -1.441 0.000 0.786 215 G HN 0.745 nan 8.290 nan 0.000 0.485 216 A N -0.309 122.534 122.820 0.039 0.000 2.363 216 A HA 0.732 5.053 4.320 0.001 0.000 0.270 216 A C -0.084 177.656 177.584 0.261 0.000 1.121 216 A CA -0.216 51.968 52.037 0.245 0.000 0.800 216 A CB 0.324 19.484 19.000 0.267 0.000 1.052 216 A HN 0.670 nan 8.150 nan 0.000 0.493 217 L N 1.978 123.327 121.223 0.210 0.000 2.295 217 L HA 0.359 4.700 4.340 0.001 0.000 0.285 217 L C 0.122 177.033 176.870 0.067 0.000 1.035 217 L CA -0.491 54.451 54.840 0.170 0.000 0.806 217 L CB 1.133 43.288 42.059 0.160 0.000 1.214 217 L HN 0.845 nan 8.230 nan 0.000 0.426 218 E N 0.971 121.192 120.200 0.034 0.000 2.403 218 E HA -0.254 4.096 4.350 0.001 0.000 0.241 218 E C -0.126 176.477 176.600 0.005 0.000 1.201 218 E CA 0.842 57.246 56.400 0.008 0.000 0.721 218 E CB -1.097 28.600 29.700 -0.005 0.000 1.245 218 E HN 0.730 nan 8.360 nan 0.000 0.392 219 E N 0.120 120.332 120.200 0.020 0.000 2.204 219 E HA 0.388 4.738 4.350 0.001 0.000 0.276 219 E C 0.795 177.415 176.600 0.034 0.000 0.974 219 E CA 0.376 56.768 56.400 -0.013 0.000 0.815 219 E CB 0.898 30.594 29.700 -0.006 0.000 1.119 219 E HN 0.078 nan 8.360 nan 0.000 0.393 220 S N 4.044 119.757 115.700 0.022 0.000 2.549 220 S HA 0.214 4.685 4.470 0.001 0.000 0.225 220 S C -0.098 174.679 174.600 0.296 0.000 1.039 220 S CA -0.721 57.575 58.200 0.160 0.000 0.942 220 S CB 0.092 63.421 63.200 0.214 0.000 0.881 220 S HN 0.631 nan 8.310 nan 0.000 0.503 221 W N 0.230 121.617 121.300 0.146 0.000 3.059 221 W HA 0.655 5.316 4.660 0.001 0.000 0.329 221 W C -2.170 174.499 176.519 0.249 0.000 1.246 221 W CA -1.619 55.817 57.345 0.152 0.000 1.190 221 W CB 0.215 29.711 29.460 0.060 0.000 1.423 221 W HN 0.180 nan 8.180 nan 0.000 0.571 222 Y N 0.019 120.511 120.300 0.320 0.000 2.592 222 Y HA 0.755 5.305 4.550 0.001 0.000 0.334 222 Y C -1.913 174.190 175.900 0.338 0.000 1.136 222 Y CA -1.685 56.511 58.100 0.160 0.000 1.042 222 Y CB 1.156 39.650 38.460 0.057 0.000 1.325 222 Y HN 0.410 nan 8.280 nan 0.000 0.457 223 L N 3.182 124.599 121.223 0.324 0.000 2.331 223 L HA 0.901 5.242 4.340 0.001 0.000 0.275 223 L C -0.145 176.791 176.870 0.110 0.000 1.022 223 L CA -1.169 53.754 54.840 0.139 0.000 0.812 223 L CB 2.064 44.241 42.059 0.198 0.000 1.257 223 L HN 0.958 nan 8.230 nan 0.000 0.435 224 A N 2.093 124.889 122.820 -0.040 0.000 3.410 224 A HA 0.649 4.969 4.320 0.001 0.000 0.276 224 A C 0.350 177.834 177.584 -0.167 0.000 0.995 224 A CA 0.166 52.126 52.037 -0.127 0.000 0.934 224 A CB 0.182 18.938 19.000 -0.406 0.000 1.191 224 A HN 1.020 nan 8.150 nan 0.000 0.511 225 G N 0.699 109.454 108.800 -0.075 0.000 2.596 225 G HA2 -0.241 3.719 3.960 0.001 0.000 0.258 225 G HA3 -0.241 3.719 3.960 0.001 0.000 0.258 225 G C 0.656 175.531 174.900 -0.042 0.000 1.207 225 G CA 0.308 45.375 45.100 -0.055 0.000 0.954 225 G HN 0.367 nan 8.290 nan 0.000 0.551 226 E N 1.544 121.722 120.200 -0.037 0.000 2.358 226 E HA 0.332 4.683 4.350 0.001 0.000 0.195 226 E C 1.597 178.172 176.600 -0.041 0.000 1.010 226 E CA 0.887 57.270 56.400 -0.029 0.000 0.856 226 E CB -0.113 29.579 29.700 -0.013 0.000 0.795 226 E HN 0.972 nan 8.360 nan 0.000 0.504 227 A N 1.831 124.619 122.820 -0.054 0.000 2.401 227 A HA 0.316 4.636 4.320 0.001 0.000 0.259 227 A C 0.336 177.847 177.584 -0.122 0.000 1.103 227 A CA -0.236 51.754 52.037 -0.078 0.000 0.789 227 A CB 0.520 19.486 19.000 -0.056 0.000 1.035 227 A HN -0.076 nan 8.150 nan 0.000 0.491 228 R N 3.416 123.833 120.500 -0.138 0.000 2.435 228 R HA 0.381 4.722 4.340 0.001 0.000 0.308 228 R C -1.699 174.490 176.300 -0.185 0.000 0.975 228 R CA -0.524 55.497 56.100 -0.131 0.000 0.867 228 R CB 0.674 30.910 30.300 -0.106 0.000 1.171 228 R HN 0.615 nan 8.270 nan 0.000 0.470 229 L N 3.148 124.187 121.223 -0.306 0.000 2.309 229 L HA 0.453 4.794 4.340 0.001 0.000 0.282 229 L C 0.801 177.666 176.870 -0.009 0.000 1.036 229 L CA -0.492 54.159 54.840 -0.315 0.000 0.806 229 L CB 1.322 42.973 42.059 -0.681 0.000 1.220 229 L HN 0.465 nan 8.230 nan 0.000 0.429 230 T N 2.182 116.770 114.554 0.057 0.000 2.910 230 T HA 0.595 4.946 4.350 0.001 0.000 0.293 230 T C 0.029 174.869 174.700 0.234 0.000 1.015 230 T CA -0.206 61.990 62.100 0.161 0.000 1.094 230 T CB 1.592 70.528 68.868 0.113 0.000 0.968 230 T HN 0.325 nan 8.240 nan 0.000 0.521 231 V N 2.411 122.477 119.914 0.253 0.000 2.925 231 V HA 0.454 4.575 4.120 0.001 0.000 0.311 231 V C -0.302 175.902 176.094 0.184 0.000 1.104 231 V CA -0.957 61.498 62.300 0.259 0.000 0.954 231 V CB 2.217 34.209 31.823 0.281 0.000 1.022 231 V HN 0.649 nan 8.190 nan 0.000 0.427 232 V N 6.593 126.607 119.914 0.166 0.000 2.408 232 V HA 0.442 4.563 4.120 0.001 0.000 0.267 232 V C -2.040 174.081 176.094 0.045 0.000 1.047 232 V CA -1.818 60.541 62.300 0.097 0.000 0.937 232 V CB 1.564 33.443 31.823 0.092 0.000 0.999 232 V HN 0.824 nan 8.190 nan 0.000 0.472 233 P HA 0.202 nan 4.420 nan 0.000 0.276 233 P C -0.538 176.726 177.300 -0.061 0.000 1.264 233 P CA 0.248 63.351 63.100 0.004 0.000 0.769 233 P CB 1.138 32.850 31.700 0.021 0.000 0.840 234 V N 1.441 121.295 119.914 -0.100 0.000 3.019 234 V HA 0.844 4.964 4.120 0.001 0.000 0.317 234 V C 0.161 176.174 176.094 -0.135 0.000 1.094 234 V CA -0.944 61.239 62.300 -0.196 0.000 1.000 234 V CB 1.623 33.188 31.823 -0.431 0.000 1.060 234 V HN 0.629 nan 8.190 nan 0.000 0.443 235 S N 0.103 115.706 115.700 -0.162 0.000 2.704 235 S HA 0.469 4.940 4.470 0.001 0.000 0.305 235 S C 0.780 175.276 174.600 -0.173 0.000 1.107 235 S CA 0.148 58.278 58.200 -0.117 0.000 0.993 235 S CB 1.671 64.819 63.200 -0.087 0.000 1.110 235 S HN 0.991 nan 8.310 nan 0.000 0.534 236 E N 0.338 120.467 120.200 -0.118 0.000 2.085 236 E HA -0.200 4.150 4.350 0.001 0.000 0.194 236 E C 1.350 177.859 176.600 -0.152 0.000 0.994 236 E CA 1.450 57.766 56.400 -0.140 0.000 0.801 236 E CB -0.100 29.575 29.700 -0.041 0.000 0.743 236 E HN 0.673 nan 8.360 nan 0.000 0.453 237 E N 0.694 120.831 120.200 -0.105 0.000 2.077 237 E HA -0.194 4.157 4.350 0.001 0.000 0.193 237 E C 1.936 178.470 176.600 -0.110 0.000 0.989 237 E CA 1.035 57.382 56.400 -0.088 0.000 0.800 237 E CB -0.238 29.426 29.700 -0.061 0.000 0.746 237 E HN 0.433 nan 8.360 nan 0.000 0.452 238 E N 0.292 120.409 120.200 -0.138 0.000 2.153 238 E HA -0.110 4.241 4.350 0.001 0.000 0.194 238 E C 2.101 178.592 176.600 -0.182 0.000 0.988 238 E CA 0.802 57.111 56.400 -0.152 0.000 0.811 238 E CB 0.130 29.718 29.700 -0.187 0.000 0.746 238 E HN 0.014 nan 8.360 nan 0.000 0.466 239 V N 0.788 120.539 119.914 -0.272 0.000 2.379 239 V HA -0.199 3.921 4.120 0.001 0.000 0.245 239 V C 2.359 178.352 176.094 -0.168 0.000 1.044 239 V CA 1.558 63.677 62.300 -0.301 0.000 1.036 239 V CB -0.385 31.020 31.823 -0.697 0.000 0.664 239 V HN 0.192 nan 8.190 nan 0.000 0.453 240 R N 0.362 120.769 120.500 -0.156 0.000 2.070 240 R HA -0.202 4.138 4.340 0.001 0.000 0.233 240 R C 2.311 178.582 176.300 -0.050 0.000 1.137 240 R CA 2.163 58.207 56.100 -0.094 0.000 0.945 240 R CB -0.241 30.014 30.300 -0.075 0.000 0.845 240 R HN 0.628 nan 8.270 nan 0.000 0.430 241 E N -0.034 120.139 120.200 -0.045 0.000 2.085 241 E HA -0.199 4.151 4.350 0.001 0.000 0.194 241 E C 1.964 178.571 176.600 0.011 0.000 0.994 241 E CA 1.203 57.593 56.400 -0.017 0.000 0.801 241 E CB -0.161 29.525 29.700 -0.023 0.000 0.743 241 E HN 0.475 nan 8.360 nan 0.000 0.453 242 A N 1.269 124.103 122.820 0.025 0.000 1.933 242 A HA -0.147 4.173 4.320 0.001 0.000 0.218 242 A C 2.209 179.841 177.584 0.081 0.000 1.175 242 A CA 1.034 53.123 52.037 0.086 0.000 0.628 242 A CB -0.574 18.553 19.000 0.213 0.000 0.814 242 A HN 0.125 nan 8.150 nan 0.000 0.444 243 L N -0.680 120.570 121.223 0.046 0.000 2.093 243 L HA -0.141 4.200 4.340 0.001 0.000 0.208 243 L C 2.510 179.480 176.870 0.167 0.000 1.085 243 L CA 0.920 55.796 54.840 0.060 0.000 0.755 243 L CB -0.497 41.516 42.059 -0.077 0.000 0.904 243 L HN 0.244 nan 8.230 nan 0.000 0.435 244 V N -0.193 119.769 119.914 0.080 0.000 2.307 244 V HA -0.251 3.869 4.120 0.001 0.000 0.245 244 V C 2.552 178.678 176.094 0.053 0.000 1.045 244 V CA 1.655 63.993 62.300 0.062 0.000 1.024 244 V CB -0.607 31.228 31.823 0.021 0.000 0.651 244 V HN 0.401 nan 8.190 nan 0.000 0.449 245 R N 0.003 120.531 120.500 0.046 0.000 2.159 245 R HA -0.114 4.227 4.340 0.001 0.000 0.237 245 R C 2.278 178.597 176.300 0.033 0.000 1.131 245 R CA 1.536 57.655 56.100 0.031 0.000 0.982 245 R CB -0.367 29.951 30.300 0.031 0.000 0.868 245 R HN 0.404 nan 8.270 nan 0.000 0.453 246 S N -0.845 114.901 115.700 0.076 0.000 2.562 246 S HA 0.101 4.572 4.470 0.001 0.000 0.221 246 S C 0.953 175.517 174.600 -0.061 0.000 0.975 246 S CA 0.714 58.952 58.200 0.063 0.000 0.918 246 S CB 0.922 64.242 63.200 0.200 0.000 0.772 246 S HN 0.664 nan 8.310 nan 0.000 0.531 247 G N 0.588 109.357 108.800 -0.053 0.000 2.167 247 G HA2 -0.207 3.754 3.960 0.001 0.000 0.194 247 G HA3 -0.207 3.754 3.960 0.001 0.000 0.194 247 G C -0.389 174.354 174.900 -0.262 0.000 1.027 247 G CA -0.549 44.454 45.100 -0.162 0.000 0.717 247 G HN 0.430 nan 8.290 nan 0.000 0.501 248 Y N -0.479 119.794 120.300 -0.046 0.000 2.528 248 Y HA 0.680 5.230 4.550 0.001 0.000 0.335 248 Y C 0.569 176.428 175.900 -0.068 0.000 1.093 248 Y CA -0.970 57.096 58.100 -0.056 0.000 1.134 248 Y CB 1.642 40.071 38.460 -0.052 0.000 1.253 248 Y HN 0.076 nan 8.280 nan 0.000 0.478 249 K N 1.797 122.257 120.400 0.099 0.000 2.293 249 K HA 0.491 4.811 4.320 0.001 0.000 0.267 249 K C -1.581 174.988 176.600 -0.052 0.000 1.010 249 K CA -0.513 55.771 56.287 -0.006 0.000 0.875 249 K CB 0.820 33.290 32.500 -0.050 0.000 1.106 249 K HN 0.531 nan 8.250 nan 0.000 0.450 250 V N 6.758 126.632 119.914 -0.066 0.000 2.403 250 V HA 0.053 4.174 4.120 0.001 0.000 0.265 250 V C 1.318 177.297 176.094 -0.192 0.000 1.034 250 V CA -0.154 62.077 62.300 -0.115 0.000 1.036 250 V CB 0.455 32.233 31.823 -0.076 0.000 1.032 250 V HN 0.763 nan 8.190 nan 0.000 0.478 251 R N 2.527 122.811 120.500 -0.360 0.000 2.127 251 R HA 0.149 4.490 4.340 0.001 0.000 0.217 251 R C 0.227 176.349 176.300 -0.297 0.000 1.074 251 R CA 0.465 56.235 56.100 -0.550 0.000 0.991 251 R CB 0.037 29.491 30.300 -1.411 0.000 0.895 251 R HN 0.799 nan 8.270 nan 0.000 0.450 252 D N -0.869 119.466 120.400 -0.110 0.000 2.878 252 D HA 0.287 4.927 4.640 0.001 0.000 0.211 252 D C -2.031 174.348 176.300 0.132 0.000 1.271 252 D CA -0.506 53.561 54.000 0.113 0.000 0.845 252 D CB 1.180 42.200 40.800 0.368 0.000 1.679 252 D HN -0.156 nan 8.370 nan 0.000 0.536 253 L N 3.587 124.903 121.223 0.155 0.000 2.555 253 L HA 0.578 4.919 4.340 0.001 0.000 0.264 253 L C -1.376 175.646 176.870 0.254 0.000 0.972 253 L CA -0.131 54.812 54.840 0.171 0.000 0.876 253 L CB 1.249 43.348 42.059 0.067 0.000 1.216 253 L HN 0.483 nan 8.230 nan 0.000 0.415 254 R N 2.485 123.230 120.500 0.407 0.000 2.832 254 R HA 0.876 5.216 4.340 0.001 0.000 0.271 254 R C -0.838 175.801 176.300 0.564 0.000 0.996 254 R CA -0.980 55.398 56.100 0.464 0.000 0.977 254 R CB 2.132 32.755 30.300 0.539 0.000 1.168 254 R HN 0.473 nan 8.270 nan 0.000 0.482 255 T N 1.106 115.920 114.554 0.432 0.000 2.861 255 T HA 0.297 4.648 4.350 0.001 0.000 0.287 255 T C -1.722 172.973 174.700 -0.008 0.000 1.003 255 T CA -0.557 61.691 62.100 0.247 0.000 0.977 255 T CB 0.996 69.938 68.868 0.123 0.000 0.996 255 T HN 0.426 nan 8.240 nan 0.000 0.448 256 Y N 3.443 123.409 120.300 -0.557 0.000 2.341 256 Y HA 0.655 5.205 4.550 0.001 0.000 0.338 256 Y C -0.892 174.729 175.900 -0.466 0.000 0.965 256 Y CA -1.197 56.349 58.100 -0.922 0.000 1.108 256 Y CB 0.636 37.947 38.460 -1.915 0.000 1.180 256 Y HN 0.561 nan 8.280 nan 0.000 0.458 257 I N 7.436 127.502 120.570 -0.839 0.000 2.342 257 I HA 0.166 4.336 4.170 0.001 0.000 0.291 257 I C -0.162 175.512 176.117 -0.739 0.000 1.010 257 I CA -0.761 60.202 61.300 -0.563 0.000 1.308 257 I CB 1.183 38.959 38.000 -0.375 0.000 1.400 257 I HN 0.645 nan 8.210 nan 0.000 0.488 258 M N 9.927 129.304 119.600 -0.372 0.000 2.356 258 M HA 0.201 4.682 4.480 0.001 0.000 0.348 258 M C -2.246 173.891 176.300 -0.272 0.000 1.595 258 M CA -1.407 53.752 55.300 -0.235 0.000 1.095 258 M CB -0.219 32.315 32.600 -0.110 0.000 1.963 258 M HN 0.200 nan 8.290 nan 0.000 0.459 259 P HA 0.140 nan 4.420 nan 0.000 0.271 259 P C -0.160 176.972 177.300 -0.281 0.000 1.244 259 P CA -0.070 62.843 63.100 -0.312 0.000 0.793 259 P CB 0.416 31.863 31.700 -0.420 0.000 0.984 260 A N 1.457 124.166 122.820 -0.184 0.000 1.883 260 A HA -0.238 4.082 4.320 0.001 0.000 0.217 260 A C 1.775 179.310 177.584 -0.082 0.000 1.186 260 A CA 2.231 54.209 52.037 -0.098 0.000 0.624 260 A CB -2.021 16.965 19.000 -0.022 0.000 0.822 260 A HN 0.843 nan 8.150 nan 0.000 0.444 261 H N -1.548 117.503 119.070 -0.032 0.000 2.563 261 H HA 0.286 4.842 4.556 0.000 0.000 0.272 261 H C 1.044 176.352 175.328 -0.034 0.000 1.005 261 H CA 0.844 56.875 56.048 -0.029 0.000 1.171 261 H CB -0.320 29.427 29.762 -0.026 0.000 1.351 261 H HN 0.368 nan 8.280 nan 0.000 0.602 262 L N 0.167 121.222 121.223 -0.280 0.000 2.728 262 L HA 0.194 4.534 4.340 0.001 0.000 0.238 262 L C 0.057 176.852 176.870 -0.126 0.000 1.143 262 L CA 0.077 54.813 54.840 -0.173 0.000 0.937 262 L CB 0.193 42.125 42.059 -0.211 0.000 1.225 262 L HN 0.335 nan 8.230 nan 0.000 0.507 263 Q N 1.397 121.134 119.800 -0.104 0.000 2.456 263 Q HA 0.187 4.528 4.340 0.001 0.000 0.234 263 Q C 0.337 176.311 176.000 -0.043 0.000 1.061 263 Q CA -0.198 55.557 55.803 -0.080 0.000 0.896 263 Q CB 1.089 29.785 28.738 -0.069 0.000 1.233 263 Q HN 0.247 nan 8.270 nan 0.000 0.506 264 T N -2.430 112.096 114.554 -0.047 0.000 2.855 264 T HA 0.483 4.833 4.350 0.001 0.000 0.275 264 T C 1.045 175.756 174.700 0.017 0.000 1.022 264 T CA -0.309 61.782 62.100 -0.014 0.000 0.977 264 T CB 0.870 69.722 68.868 -0.026 0.000 1.559 264 T HN 0.431 nan 8.240 nan 0.000 0.600 265 G N 0.014 108.847 108.800 0.055 0.000 3.284 265 G HA2 0.279 4.239 3.960 0.001 0.000 0.236 265 G HA3 0.279 4.239 3.960 0.001 0.000 0.236 265 G C 1.152 176.179 174.900 0.212 0.000 1.158 265 G CA 0.311 45.497 45.100 0.144 0.000 0.774 265 G HN 0.871 nan 8.290 nan 0.000 0.545 266 V N -1.548 118.417 119.914 0.085 0.000 3.306 266 V HA 0.275 4.395 4.120 0.001 0.000 0.264 266 V C 0.302 176.387 176.094 -0.015 0.000 1.149 266 V CA 0.846 63.202 62.300 0.093 0.000 1.143 266 V CB -0.584 31.239 31.823 0.000 0.000 0.767 266 V HN 0.368 nan 8.190 nan 0.000 0.476 267 D N -0.697 119.484 120.400 -0.365 0.000 2.879 267 D HA 0.214 4.854 4.640 0.001 0.000 0.346 267 D C -0.905 174.786 176.300 -1.014 0.000 1.390 267 D CA 0.230 53.589 54.000 -1.068 0.000 0.838 267 D CB -0.020 40.479 40.800 -0.502 0.000 1.416 267 D HN 0.168 nan 8.370 nan 0.000 0.493 268 D N -0.345 119.454 120.400 -1.001 0.000 2.740 268 D HA 0.197 4.837 4.640 0.001 0.000 0.301 268 D C -0.229 175.900 176.300 -0.286 0.000 1.408 268 D CA -0.408 53.297 54.000 -0.493 0.000 0.808 268 D CB -0.125 40.455 40.800 -0.366 0.000 1.128 268 D HN 0.306 nan 8.370 nan 0.000 0.465 269 V N 1.126 120.883 119.914 -0.261 0.000 2.673 269 V HA 0.024 4.144 4.120 0.001 0.000 0.303 269 V C 0.952 176.987 176.094 -0.097 0.000 1.046 269 V CA 0.382 62.600 62.300 -0.137 0.000 1.126 269 V CB 1.100 32.856 31.823 -0.112 0.000 0.934 269 V HN 0.073 nan 8.190 nan 0.000 0.487 270 K N 4.652 125.017 120.400 -0.057 0.000 2.276 270 K HA 0.361 4.682 4.320 0.001 0.000 0.198 270 K C 0.544 177.105 176.600 -0.064 0.000 1.052 270 K CA 1.021 57.272 56.287 -0.060 0.000 0.984 270 K CB 0.661 33.135 32.500 -0.044 0.000 0.836 270 K HN 0.863 nan 8.250 nan 0.000 0.490 271 G N -0.227 108.560 108.800 -0.021 0.000 2.606 271 G HA2 0.472 4.432 3.960 0.001 0.000 0.300 271 G HA3 0.472 4.432 3.960 0.001 0.000 0.300 271 G C -1.686 173.255 174.900 0.068 0.000 1.360 271 G CA -0.512 44.579 45.100 -0.016 0.000 0.783 271 G HN -0.151 nan 8.290 nan 0.000 0.484 272 V N 0.306 120.256 119.914 0.060 0.000 2.789 272 V HA 0.737 4.857 4.120 0.001 0.000 0.311 272 V C -0.873 175.311 176.094 0.151 0.000 1.073 272 V CA -0.688 61.662 62.300 0.083 0.000 0.921 272 V CB 1.494 33.380 31.823 0.105 0.000 1.009 272 V HN 0.904 nan 8.190 nan 0.000 0.426 273 F N 2.912 122.979 119.950 0.195 0.000 2.538 273 F HA 0.882 5.409 4.527 0.000 0.000 0.325 273 F C -1.281 174.762 175.800 0.405 0.000 1.066 273 F CA -1.719 56.456 58.000 0.291 0.000 0.946 273 F CB 1.531 40.609 39.000 0.129 0.000 1.199 273 F HN 0.384 nan 8.300 nan 0.000 0.473 274 F N 2.431 122.700 119.950 0.532 0.000 2.507 274 F HA 0.814 5.342 4.527 0.001 0.000 0.328 274 F C -1.284 174.695 175.800 0.298 0.000 1.136 274 F CA -1.060 57.095 58.000 0.257 0.000 0.930 274 F CB 1.322 40.327 39.000 0.010 0.000 1.166 274 F HN 0.938 nan 8.300 nan 0.000 0.436 275 A N 5.581 128.094 122.820 -0.510 0.000 2.330 275 A HA 0.588 4.908 4.320 0.001 0.000 0.313 275 A C -2.329 174.899 177.584 -0.593 0.000 1.124 275 A CA -0.458 51.354 52.037 -0.375 0.000 0.774 275 A CB 0.619 19.564 19.000 -0.091 0.000 1.198 275 A HN 0.820 nan 8.150 nan 0.000 0.465 276 W N 3.543 124.521 121.300 -0.537 0.000 2.296 276 W HA 0.690 5.350 4.660 0.000 0.000 0.316 276 W C -0.628 175.786 176.519 -0.174 0.000 1.022 276 W CA -1.335 55.797 57.345 -0.356 0.000 1.324 276 W CB 0.859 30.218 29.460 -0.169 0.000 1.227 276 W HN 0.936 nan 8.180 nan 0.000 0.409 277 A N 5.072 127.934 122.820 0.070 0.000 2.374 277 A HA 0.681 5.001 4.320 0.001 0.000 0.317 277 A C -1.287 176.416 177.584 0.199 0.000 1.094 277 A CA -0.766 51.242 52.037 -0.050 0.000 0.765 277 A CB 1.811 20.625 19.000 -0.310 0.000 1.268 277 A HN 0.613 nan 8.150 nan 0.000 0.438 278 Q N 1.328 121.238 119.800 0.183 0.000 2.333 278 Q HA 0.377 4.717 4.340 0.001 0.000 0.268 278 Q C -0.614 175.464 176.000 0.130 0.000 1.007 278 Q CA -0.565 55.332 55.803 0.156 0.000 0.810 278 Q CB 1.093 29.839 28.738 0.015 0.000 1.264 278 Q HN 0.660 nan 8.270 nan 0.000 0.452 279 K N 3.942 124.353 120.400 0.018 0.000 2.307 279 K HA 0.083 4.403 4.320 0.001 0.000 0.285 279 K C -0.478 176.009 176.600 -0.187 0.000 1.073 279 K CA -0.225 55.890 56.287 -0.288 0.000 0.996 279 K CB 0.026 32.327 32.500 -0.332 0.000 0.994 279 K HN 0.520 nan 8.250 nan 0.000 0.452 280 V N 2.585 122.402 119.914 -0.161 0.000 2.326 280 V HA 0.490 4.610 4.120 0.001 0.000 0.249 280 V C 0.514 176.542 176.094 -0.112 0.000 1.114 280 V CA -0.369 61.866 62.300 -0.109 0.000 1.028 280 V CB 0.361 32.139 31.823 -0.076 0.000 1.170 280 V HN 0.725 nan 8.190 nan 0.000 0.494 281 G N 0.000 108.740 108.800 -0.101 0.000 5.446 281 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 281 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 281 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925