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 1keo_1_B DATA FIRST_RESID 3 DATA SEQUENCE EKTcDLVGEK GKESEKELAL LKRLTPLFQK SFESTVGQSP DMYSYVFRVc DATA SEQUENCE REAGQHSSGA GLVQIQKSNG KETVVGRFNE TQIFQGSNWI MLIYKGGDEY DATA SEQUENCE DNHcGREQRR AVVMIScNRH TLADNFNPVS EERGKVQDcF YLFEMDSSLA DATA SEQUENCE cS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.577 176.600 -0.039 0.000 1.382 3 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 3 E CB 0.000 29.670 29.700 -0.051 0.000 0.812 4 K N 2.048 122.431 120.400 -0.029 0.000 2.339 4 K HA 0.331 4.650 4.320 -0.000 0.000 0.286 4 K C 0.289 176.848 176.600 -0.069 0.000 1.050 4 K CA 0.132 56.425 56.287 0.010 0.000 0.956 4 K CB 0.837 33.400 32.500 0.106 0.000 0.990 4 K HN 0.733 nan 8.250 nan 0.000 0.475 5 T N -1.465 113.045 114.554 -0.073 0.000 2.844 5 T HA 0.325 4.675 4.350 -0.000 0.000 0.274 5 T C 0.590 175.267 174.700 -0.037 0.000 0.991 5 T CA -0.755 61.206 62.100 -0.231 0.000 0.983 5 T CB 0.596 69.335 68.868 -0.215 0.000 1.310 5 T HN 0.478 nan 8.240 nan 0.000 0.596 6 c N 1.420 119.963 118.600 -0.095 0.000 2.676 6 c HA 0.404 4.974 4.570 -0.000 0.000 0.416 6 c C 0.084 174.241 174.090 0.113 0.000 1.299 6 c CA 0.036 56.443 56.329 0.130 0.000 2.048 6 c CB -0.847 41.724 42.510 0.101 0.000 2.713 6 c HN 0.761 nan 8.230 nan 0.000 0.624 7 D N 2.465 122.938 120.400 0.123 0.000 2.453 7 D HA 0.409 5.049 4.640 -0.000 0.000 0.238 7 D C -0.225 176.108 176.300 0.055 0.000 1.088 7 D CA -0.291 53.744 54.000 0.058 0.000 0.854 7 D CB 0.945 41.756 40.800 0.018 0.000 1.076 7 D HN 0.173 nan 8.370 nan 0.000 0.533 8 L N 1.624 122.875 121.223 0.046 0.000 2.499 8 L HA 0.058 4.397 4.340 -0.000 0.000 0.281 8 L C 0.359 177.248 176.870 0.031 0.000 1.234 8 L CA 0.156 55.017 54.840 0.035 0.000 0.839 8 L CB 0.402 42.475 42.059 0.023 0.000 1.104 8 L HN 0.150 nan 8.230 nan 0.000 0.500 9 V N 2.389 122.322 119.914 0.032 0.000 2.649 9 V HA 0.794 4.913 4.120 -0.000 0.000 0.292 9 V C 0.759 176.876 176.094 0.039 0.000 1.055 9 V CA 0.726 63.050 62.300 0.038 0.000 1.023 9 V CB 0.539 32.394 31.823 0.054 0.000 0.992 9 V HN 1.061 nan 8.190 nan 0.000 0.480 10 G N 3.889 112.711 108.800 0.037 0.000 2.295 10 G HA2 0.021 3.980 3.960 -0.000 0.000 0.155 10 G HA3 0.021 3.980 3.960 -0.000 0.000 0.155 10 G C -0.203 174.714 174.900 0.028 0.000 1.307 10 G CA -0.181 44.941 45.100 0.037 0.000 1.140 10 G HN 0.506 nan 8.290 nan 0.000 0.470 11 E N 0.182 120.397 120.200 0.025 0.000 3.310 11 E HA 0.519 4.869 4.350 -0.000 0.000 0.428 11 E C -0.314 176.295 176.600 0.016 0.000 0.365 11 E CA -0.292 56.120 56.400 0.019 0.000 2.592 11 E CB 0.408 30.119 29.700 0.019 0.000 2.230 11 E HN 0.254 nan 8.360 nan 0.000 0.451 12 K N -0.883 119.525 120.400 0.014 0.000 2.895 12 K HA 0.318 4.638 4.320 -0.000 0.000 0.191 12 K C -0.688 175.919 176.600 0.012 0.000 1.117 12 K CA 0.252 56.546 56.287 0.012 0.000 0.988 12 K CB 1.357 33.862 32.500 0.008 0.000 1.181 12 K HN 0.660 nan 8.250 nan 0.000 0.598 13 G N 1.717 110.526 108.800 0.014 0.000 2.145 13 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.145 13 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.145 13 G C 0.262 175.172 174.900 0.016 0.000 1.017 13 G CA -0.058 45.050 45.100 0.014 0.000 0.682 13 G HN 0.429 nan 8.290 nan 0.000 0.504 14 K N 0.757 121.169 120.400 0.019 0.000 2.483 14 K HA 0.175 4.494 4.320 -0.000 0.000 0.206 14 K C 0.772 177.387 176.600 0.025 0.000 1.086 14 K CA -0.056 56.244 56.287 0.022 0.000 1.052 14 K CB 0.223 32.737 32.500 0.022 0.000 0.904 14 K HN 0.549 nan 8.250 nan 0.000 0.557 15 E N 1.225 121.439 120.200 0.023 0.000 2.413 15 E HA -0.027 4.323 4.350 -0.000 0.000 0.263 15 E C -0.387 176.228 176.600 0.025 0.000 1.015 15 E CA -0.027 56.388 56.400 0.025 0.000 0.916 15 E CB 1.119 30.833 29.700 0.022 0.000 0.947 15 E HN 0.069 nan 8.360 nan 0.000 0.440 16 S N 1.359 117.076 115.700 0.028 0.000 2.565 16 S HA 0.001 4.471 4.470 -0.000 0.000 0.276 16 S C 0.871 175.485 174.600 0.024 0.000 1.326 16 S CA -0.404 57.814 58.200 0.030 0.000 1.045 16 S CB 1.151 64.375 63.200 0.040 0.000 0.918 16 S HN 0.499 nan 8.310 nan 0.000 0.505 17 E N 3.134 123.347 120.200 0.022 0.000 2.058 17 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 17 E C 1.851 178.462 176.600 0.018 0.000 0.997 17 E CA 1.579 57.990 56.400 0.018 0.000 0.801 17 E CB -0.259 29.451 29.700 0.016 0.000 0.746 17 E HN 0.812 nan 8.360 nan 0.000 0.450 18 K N 0.525 120.937 120.400 0.020 0.000 2.015 18 K HA -0.278 4.042 4.320 -0.000 0.000 0.220 18 K C 2.068 178.678 176.600 0.016 0.000 1.055 18 K CA 2.134 58.433 56.287 0.021 0.000 0.951 18 K CB -0.157 32.363 32.500 0.033 0.000 0.725 18 K HN 0.126 nan 8.250 nan 0.000 0.449 19 E N -0.007 120.201 120.200 0.013 0.000 2.038 19 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 19 E C 1.993 178.597 176.600 0.007 0.000 1.000 19 E CA 1.090 57.485 56.400 -0.009 0.000 0.803 19 E CB -0.058 29.625 29.700 -0.028 0.000 0.750 19 E HN 0.226 nan 8.360 nan 0.000 0.448 20 L N 0.494 121.728 121.223 0.017 0.000 2.189 20 L HA -0.201 4.139 4.340 -0.000 0.000 0.214 20 L C 2.324 179.211 176.870 0.029 0.000 1.097 20 L CA 1.585 56.442 54.840 0.028 0.000 0.764 20 L CB -1.489 40.586 42.059 0.027 0.000 0.900 20 L HN 0.115 nan 8.230 nan 0.000 0.436 21 A N -0.951 121.880 122.820 0.019 0.000 1.898 21 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 21 A C 2.176 179.768 177.584 0.012 0.000 1.181 21 A CA 0.983 53.028 52.037 0.013 0.000 0.620 21 A CB -0.404 18.600 19.000 0.007 0.000 0.819 21 A HN 0.273 nan 8.150 nan 0.000 0.442 22 L N -0.404 120.826 121.223 0.013 0.000 2.056 22 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 22 L C 2.423 179.313 176.870 0.034 0.000 1.078 22 L CA 1.138 55.987 54.840 0.014 0.000 0.749 22 L CB -1.211 40.852 42.059 0.007 0.000 0.901 22 L HN 0.302 nan 8.230 nan 0.000 0.433 23 L N 0.125 121.382 121.223 0.057 0.000 1.990 23 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 23 L C 2.598 179.550 176.870 0.137 0.000 1.072 23 L CA 2.095 57.008 54.840 0.122 0.000 0.755 23 L CB -0.885 41.242 42.059 0.114 0.000 0.889 23 L HN 0.334 nan 8.230 nan 0.000 0.432 24 K N 0.004 120.451 120.400 0.078 0.000 2.147 24 K HA -0.217 4.103 4.320 -0.000 0.000 0.205 24 K C 2.210 178.777 176.600 -0.055 0.000 1.049 24 K CA 1.426 57.730 56.287 0.029 0.000 0.936 24 K CB -0.342 32.172 32.500 0.022 0.000 0.722 24 K HN 0.159 nan 8.250 nan 0.000 0.446 25 R N -0.406 120.073 120.500 -0.035 0.000 2.120 25 R HA -0.073 4.266 4.340 -0.000 0.000 0.234 25 R C 1.146 177.387 176.300 -0.098 0.000 1.123 25 R CA 1.199 57.266 56.100 -0.054 0.000 0.975 25 R CB -0.062 30.224 30.300 -0.024 0.000 0.866 25 R HN 0.186 nan 8.270 nan 0.000 0.446 26 L N 0.380 121.536 121.223 -0.113 0.000 2.567 26 L HA 0.016 4.356 4.340 -0.000 0.000 0.225 26 L C 2.181 178.722 176.870 -0.549 0.000 1.119 26 L CA 1.269 56.012 54.840 -0.162 0.000 0.871 26 L CB -0.165 41.904 42.059 0.016 0.000 1.036 26 L HN 0.286 nan 8.230 nan 0.000 0.459 27 T N -2.218 111.797 114.554 -0.898 0.000 2.714 27 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 27 T C -0.264 173.810 174.700 -1.043 0.000 1.036 27 T CA 1.277 62.288 62.100 -1.816 0.000 1.148 27 T CB -1.571 66.794 68.868 -0.838 0.000 0.856 27 T HN 0.171 nan 8.240 nan 0.000 0.462 28 P HA 0.034 nan 4.420 nan 0.000 0.220 28 P C 1.320 178.519 177.300 -0.168 0.000 1.144 28 P CA 0.886 63.837 63.100 -0.249 0.000 0.800 28 P CB -0.322 31.291 31.700 -0.146 0.000 0.772 29 L N -3.831 117.290 121.223 -0.170 0.000 2.509 29 L HA 0.056 4.396 4.340 -0.000 0.000 0.222 29 L C 1.824 178.771 176.870 0.129 0.000 1.123 29 L CA 0.107 54.970 54.840 0.037 0.000 0.856 29 L CB -0.814 41.328 42.059 0.139 0.000 0.985 29 L HN -0.118 nan 8.230 nan 0.000 0.456 30 F N 1.871 121.790 119.950 -0.051 0.000 2.115 30 F HA -0.275 4.252 4.527 -0.000 0.000 0.300 30 F C 2.283 178.006 175.800 -0.129 0.000 1.092 30 F CA 1.323 59.260 58.000 -0.105 0.000 1.245 30 F CB -1.074 37.865 39.000 -0.102 0.000 0.995 30 F HN 0.336 nan 8.300 nan 0.000 0.481 31 Q N 0.242 120.092 119.800 0.084 0.000 2.280 31 Q HA 0.135 4.475 4.340 -0.000 0.000 0.202 31 Q C 0.008 175.952 176.000 -0.092 0.000 0.903 31 Q CA 0.235 56.027 55.803 -0.018 0.000 0.948 31 Q CB -0.342 28.386 28.738 -0.018 0.000 1.058 31 Q HN 0.171 nan 8.270 nan 0.000 0.493 32 K N -0.091 120.237 120.400 -0.120 0.000 2.168 32 K HA 0.656 4.975 4.320 -0.000 0.000 0.239 32 K C -0.569 175.762 176.600 -0.448 0.000 0.999 32 K CA -0.795 55.308 56.287 -0.307 0.000 0.900 32 K CB 1.563 33.851 32.500 -0.353 0.000 1.111 32 K HN -0.033 nan 8.250 nan 0.000 0.452 33 S N 0.481 115.746 115.700 -0.725 0.000 2.540 33 S HA 0.656 5.125 4.470 -0.000 0.000 0.275 33 S C -1.788 172.288 174.600 -0.874 0.000 1.123 33 S CA -0.735 57.115 58.200 -0.583 0.000 0.907 33 S CB 0.451 63.474 63.200 -0.295 0.000 1.081 33 S HN 0.386 nan 8.310 nan 0.000 0.476 34 F N 2.124 121.949 119.950 -0.209 0.000 2.518 34 F HA 0.565 5.092 4.527 -0.000 0.000 0.323 34 F C 0.243 175.965 175.800 -0.131 0.000 1.129 34 F CA -0.660 57.212 58.000 -0.213 0.000 0.920 34 F CB 1.621 40.333 39.000 -0.481 0.000 1.160 34 F HN 0.390 nan 8.300 nan 0.000 0.440 35 E N 1.567 121.933 120.200 0.277 0.000 2.277 35 E HA 0.657 5.007 4.350 -0.000 0.000 0.266 35 E C -1.581 175.344 176.600 0.541 0.000 0.901 35 E CA -0.433 56.190 56.400 0.372 0.000 0.782 35 E CB 2.434 32.259 29.700 0.210 0.000 1.228 35 E HN 0.568 nan 8.360 nan 0.000 0.424 36 S N 1.403 117.425 115.700 0.538 0.000 2.566 36 S HA 0.446 4.916 4.470 -0.000 0.000 0.273 36 S C -1.510 173.316 174.600 0.377 0.000 1.157 36 S CA -0.449 58.008 58.200 0.428 0.000 0.938 36 S CB 1.384 64.804 63.200 0.367 0.000 1.087 36 S HN 0.389 nan 8.310 nan 0.000 0.474 37 T N 3.957 118.668 114.554 0.262 0.000 2.797 37 T HA 0.695 5.044 4.350 -0.000 0.000 0.279 37 T C -0.127 174.694 174.700 0.201 0.000 0.991 37 T CA -0.494 61.735 62.100 0.216 0.000 0.979 37 T CB 1.191 70.147 68.868 0.147 0.000 0.943 37 T HN 0.900 nan 8.240 nan 0.000 0.444 38 V N 0.104 120.153 119.914 0.224 0.000 3.155 38 V HA 1.070 5.190 4.120 -0.000 0.000 0.313 38 V C 0.366 176.568 176.094 0.180 0.000 1.162 38 V CA -0.257 62.159 62.300 0.193 0.000 1.048 38 V CB 0.939 32.898 31.823 0.227 0.000 1.092 38 V HN 1.319 nan 8.190 nan 0.000 0.447 39 G N 1.311 110.195 108.800 0.140 0.000 2.855 39 G HA2 0.019 3.979 3.960 -0.000 0.000 0.352 39 G HA3 0.019 3.979 3.960 -0.000 0.000 0.352 39 G C -0.626 174.334 174.900 0.100 0.000 1.415 39 G CA 0.207 45.386 45.100 0.131 0.000 0.871 39 G HN 1.852 nan 8.290 nan 0.000 0.543 40 Q N -1.004 118.846 119.800 0.083 0.000 2.387 40 Q HA 0.759 5.098 4.340 -0.000 0.000 0.273 40 Q C 0.011 176.040 176.000 0.048 0.000 1.089 40 Q CA -0.518 55.320 55.803 0.058 0.000 0.824 40 Q CB 1.724 30.488 28.738 0.044 0.000 1.367 40 Q HN 0.748 nan 8.270 nan 0.000 0.443 41 S N 2.649 118.367 115.700 0.030 0.000 2.558 41 S HA 0.051 4.521 4.470 -0.000 0.000 0.288 41 S C -1.461 173.149 174.600 0.016 0.000 1.318 41 S CA -0.642 57.566 58.200 0.014 0.000 1.056 41 S CB 0.277 63.481 63.200 0.008 0.000 0.853 41 S HN 0.669 nan 8.310 nan 0.000 0.505 42 P HA 0.083 nan 4.420 nan 0.000 0.245 42 P C -0.313 176.971 177.300 -0.027 0.000 1.212 42 P CA 0.439 63.532 63.100 -0.011 0.000 0.774 42 P CB 0.152 31.846 31.700 -0.010 0.000 0.999 43 D N 0.219 120.627 120.400 0.014 0.000 2.538 43 D HA 0.132 4.771 4.640 -0.000 0.000 0.234 43 D C 0.576 176.919 176.300 0.073 0.000 1.191 43 D CA 0.111 54.140 54.000 0.048 0.000 0.828 43 D CB -0.034 40.861 40.800 0.158 0.000 0.981 43 D HN 0.283 nan 8.370 nan 0.000 0.490 44 M N 0.601 120.184 119.600 -0.028 0.000 2.217 44 M HA 0.159 4.638 4.480 -0.000 0.000 0.354 44 M C -0.651 175.579 176.300 -0.118 0.000 1.225 44 M CA 0.210 55.525 55.300 0.024 0.000 1.137 44 M CB 0.610 33.216 32.600 0.009 0.000 1.576 44 M HN -0.060 nan 8.290 nan 0.000 0.461 45 Y N 0.330 120.631 120.300 0.002 0.000 2.485 45 Y HA 0.460 5.010 4.550 -0.000 0.000 0.345 45 Y C 0.102 175.945 175.900 -0.095 0.000 0.998 45 Y CA -0.652 57.403 58.100 -0.074 0.000 1.059 45 Y CB 2.183 40.573 38.460 -0.117 0.000 1.234 45 Y HN 0.554 nan 8.280 nan 0.000 0.461 46 S N 1.630 117.315 115.700 -0.025 0.000 2.513 46 S HA 0.686 5.156 4.470 -0.000 0.000 0.299 46 S C -1.873 172.677 174.600 -0.083 0.000 1.087 46 S CA -0.451 57.762 58.200 0.021 0.000 1.012 46 S CB 0.476 63.713 63.200 0.061 0.000 1.044 46 S HN 0.486 nan 8.310 nan 0.000 0.485 47 Y N 1.989 122.471 120.300 0.302 0.000 2.376 47 Y HA 0.624 5.174 4.550 -0.000 0.000 0.340 47 Y C -0.243 175.857 175.900 0.333 0.000 0.965 47 Y CA -0.804 57.500 58.100 0.340 0.000 1.078 47 Y CB 1.985 40.718 38.460 0.455 0.000 1.193 47 Y HN 0.382 nan 8.280 nan 0.000 0.452 48 V N 4.962 125.097 119.914 0.369 0.000 2.487 48 V HA 0.398 4.518 4.120 -0.000 0.000 0.298 48 V C -1.222 174.992 176.094 0.200 0.000 1.028 48 V CA -0.896 61.540 62.300 0.226 0.000 0.860 48 V CB 1.656 33.557 31.823 0.131 0.000 0.991 48 V HN 0.565 nan 8.190 nan 0.000 0.427 49 F N 6.046 125.916 119.950 -0.133 0.000 2.540 49 F HA 0.816 5.343 4.527 -0.000 0.000 0.317 49 F C -0.318 175.477 175.800 -0.009 0.000 1.104 49 F CA -0.752 57.141 58.000 -0.178 0.000 0.913 49 F CB 1.572 40.196 39.000 -0.626 0.000 1.170 49 F HN 0.396 nan 8.300 nan 0.000 0.450 50 R N 3.809 123.871 120.500 -0.731 0.000 2.771 50 R HA 0.642 4.982 4.340 -0.000 0.000 0.274 50 R C -1.843 174.009 176.300 -0.747 0.000 0.987 50 R CA -1.291 54.417 56.100 -0.654 0.000 0.908 50 R CB 2.428 32.544 30.300 -0.306 0.000 1.213 50 R HN 0.454 nan 8.270 nan 0.000 0.468 51 V N 1.812 121.448 119.914 -0.464 0.000 2.318 51 V HA 0.078 4.198 4.120 -0.000 0.000 0.271 51 V C 0.405 176.332 176.094 -0.278 0.000 1.030 51 V CA -0.461 61.742 62.300 -0.161 0.000 0.844 51 V CB 0.696 32.577 31.823 0.098 0.000 1.015 51 V HN 1.051 nan 8.190 nan 0.000 0.460 52 c N 4.409 122.769 118.600 -0.400 0.000 4.397 52 c HA -0.126 4.444 4.570 -0.000 0.000 0.291 52 c C 0.841 174.102 174.090 -1.381 0.000 1.408 52 c CA 0.372 56.132 56.329 -0.948 0.000 1.971 52 c CB -2.566 39.391 42.510 -0.921 0.000 1.258 52 c HN 0.871 nan 8.230 nan 0.000 0.795 53 R N -0.049 119.753 120.500 -1.164 0.000 2.836 53 R HA 0.603 4.943 4.340 -0.000 0.000 0.269 53 R C -0.346 175.664 176.300 -0.483 0.000 1.010 53 R CA -0.892 54.732 56.100 -0.793 0.000 0.930 53 R CB 0.614 30.668 30.300 -0.410 0.000 1.218 53 R HN 0.337 nan 8.270 nan 0.000 0.473 54 E N 0.478 120.600 120.200 -0.131 0.000 2.376 54 E HA 0.215 4.565 4.350 -0.000 0.000 0.266 54 E C 0.189 176.781 176.600 -0.014 0.000 1.009 54 E CA 0.378 56.825 56.400 0.078 0.000 0.902 54 E CB 0.945 30.682 29.700 0.061 0.000 0.972 54 E HN 0.634 nan 8.360 nan 0.000 0.439 55 A N 3.650 126.485 122.820 0.026 0.000 2.108 55 A HA 0.330 4.650 4.320 -0.000 0.000 0.206 55 A C 1.110 178.709 177.584 0.024 0.000 1.212 55 A CA 0.547 52.588 52.037 0.008 0.000 0.843 55 A CB 0.054 19.079 19.000 0.042 0.000 0.902 55 A HN 0.610 nan 8.150 nan 0.000 0.477 56 G N -1.603 107.215 108.800 0.031 0.000 2.580 56 G HA2 0.405 4.365 3.960 -0.000 0.000 0.278 56 G HA3 0.405 4.365 3.960 -0.000 0.000 0.278 56 G C 0.227 175.129 174.900 0.002 0.000 1.212 56 G CA -0.117 45.004 45.100 0.036 0.000 0.939 56 G HN 0.228 nan 8.290 nan 0.000 0.513 57 Q N -1.925 117.876 119.800 0.003 0.000 2.391 57 Q HA 0.082 4.422 4.340 -0.000 0.000 0.243 57 Q C 1.432 177.245 176.000 -0.312 0.000 0.874 57 Q CA 0.157 55.876 55.803 -0.140 0.000 0.950 57 Q CB 0.445 29.094 28.738 -0.148 0.000 1.103 57 Q HN 0.755 nan 8.270 nan 0.000 0.544 58 H N -1.140 117.925 119.070 -0.008 0.000 2.501 58 H HA 0.252 4.808 4.556 -0.000 0.000 0.281 58 H C 0.787 176.106 175.328 -0.015 0.000 0.988 58 H CA 0.183 56.225 56.048 -0.011 0.000 1.232 58 H CB 0.802 30.559 29.762 -0.009 0.000 1.455 58 H HN -0.006 nan 8.280 nan 0.000 0.501 59 S N 0.581 116.345 115.700 0.106 0.000 2.626 59 S HA 0.308 4.777 4.470 -0.000 0.000 0.257 59 S C 0.313 174.914 174.600 0.002 0.000 1.288 59 S CA -0.387 57.836 58.200 0.039 0.000 0.980 59 S CB 1.614 64.830 63.200 0.027 0.000 0.975 59 S HN 0.117 nan 8.310 nan 0.000 0.577 60 S N -1.144 114.538 115.700 -0.029 0.000 2.543 60 S HA 0.590 5.060 4.470 -0.000 0.000 0.271 60 S C 0.357 174.886 174.600 -0.119 0.000 1.148 60 S CA 0.031 58.199 58.200 -0.054 0.000 0.914 60 S CB 1.314 64.483 63.200 -0.051 0.000 1.096 60 S HN 1.472 nan 8.310 nan 0.000 0.471 61 G N 1.381 110.078 108.800 -0.172 0.000 2.157 61 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.248 61 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.248 61 G C 0.130 174.765 174.900 -0.441 0.000 0.979 61 G CA 0.096 44.939 45.100 -0.429 0.000 0.650 61 G HN 1.272 nan 8.290 nan 0.000 0.529 62 A N -0.175 122.549 122.820 -0.160 0.000 2.301 62 A HA 0.794 5.114 4.320 -0.000 0.000 0.312 62 A C 1.329 178.944 177.584 0.051 0.000 1.182 62 A CA 0.858 52.843 52.037 -0.086 0.000 0.826 62 A CB 1.340 20.323 19.000 -0.029 0.000 1.134 62 A HN 1.374 nan 8.150 nan 0.000 0.501 63 G N 0.715 109.485 108.800 -0.051 0.000 2.833 63 G HA2 0.418 4.378 3.960 -0.000 0.000 0.210 63 G HA3 0.418 4.378 3.960 -0.000 0.000 0.210 63 G C 0.030 175.131 174.900 0.336 0.000 1.139 63 G CA 0.209 45.308 45.100 -0.001 0.000 0.771 63 G HN 0.574 nan 8.290 nan 0.000 0.535 64 L N 1.359 122.750 121.223 0.280 0.000 2.516 64 L HA 0.555 4.895 4.340 -0.000 0.000 0.267 64 L C -1.079 175.882 176.870 0.152 0.000 0.957 64 L CA -1.015 53.989 54.840 0.273 0.000 0.860 64 L CB 2.473 44.675 42.059 0.239 0.000 1.265 64 L HN -0.017 nan 8.230 nan 0.000 0.403 65 V N 1.168 121.185 119.914 0.171 0.000 2.823 65 V HA 0.594 4.714 4.120 -0.000 0.000 0.312 65 V C -0.839 175.368 176.094 0.189 0.000 1.072 65 V CA -0.692 61.690 62.300 0.135 0.000 0.937 65 V CB 1.700 33.581 31.823 0.097 0.000 1.013 65 V HN 0.847 nan 8.190 nan 0.000 0.430 66 Q N 2.896 122.770 119.800 0.123 0.000 2.333 66 Q HA 0.656 4.996 4.340 -0.000 0.000 0.265 66 Q C -1.487 174.525 176.000 0.020 0.000 0.989 66 Q CA -0.640 55.165 55.803 0.004 0.000 0.842 66 Q CB 1.718 30.530 28.738 0.124 0.000 1.262 66 Q HN 0.879 nan 8.270 nan 0.000 0.451 67 I N 3.617 124.170 120.570 -0.028 0.000 2.362 67 I HA 0.213 4.382 4.170 -0.000 0.000 0.289 67 I C -0.208 175.875 176.117 -0.056 0.000 0.994 67 I CA -0.707 60.589 61.300 -0.005 0.000 1.158 67 I CB 1.842 39.841 38.000 -0.002 0.000 1.315 67 I HN 0.593 nan 8.210 nan 0.000 0.451 68 Q N 6.302 126.037 119.800 -0.107 0.000 2.307 68 Q HA 0.164 4.504 4.340 -0.000 0.000 0.259 68 Q C 0.362 176.193 176.000 -0.282 0.000 0.998 68 Q CA -0.219 55.346 55.803 -0.397 0.000 0.923 68 Q CB 0.942 29.522 28.738 -0.263 0.000 1.196 68 Q HN 0.531 nan 8.270 nan 0.000 0.416 69 K N 1.412 121.622 120.400 -0.315 0.000 2.365 69 K HA -0.081 4.239 4.320 -0.000 0.000 0.199 69 K C 1.720 178.234 176.600 -0.143 0.000 1.045 69 K CA 1.135 57.319 56.287 -0.172 0.000 0.962 69 K CB 0.256 32.680 32.500 -0.126 0.000 0.759 69 K HN 0.681 nan 8.250 nan 0.000 0.469 70 S N 1.392 116.983 115.700 -0.181 0.000 2.515 70 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 70 S C 1.077 175.624 174.600 -0.088 0.000 0.987 70 S CA 1.181 59.312 58.200 -0.116 0.000 0.936 70 S CB -0.176 62.957 63.200 -0.112 0.000 0.766 70 S HN 0.432 nan 8.310 nan 0.000 0.528 71 N N -1.334 117.307 118.700 -0.099 0.000 1.986 71 N HA 0.241 4.981 4.740 -0.000 0.000 0.227 71 N C 1.018 176.476 175.510 -0.087 0.000 1.387 71 N CA 0.328 53.332 53.050 -0.077 0.000 0.810 71 N CB -0.252 38.197 38.487 -0.064 0.000 1.140 71 N HN 0.442 nan 8.380 nan 0.000 0.504 72 G N 0.902 109.645 108.800 -0.095 0.000 2.189 72 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.267 72 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.267 72 G C -0.083 174.744 174.900 -0.120 0.000 0.975 72 G CA 0.585 45.626 45.100 -0.098 0.000 0.644 72 G HN 0.660 nan 8.290 nan 0.000 0.537 73 K N 1.285 121.625 120.400 -0.099 0.000 2.436 73 K HA 0.193 4.512 4.320 -0.000 0.000 0.282 73 K C -0.066 176.513 176.600 -0.036 0.000 1.044 73 K CA 0.193 56.434 56.287 -0.077 0.000 1.028 73 K CB 0.108 32.586 32.500 -0.037 0.000 0.919 73 K HN 0.445 nan 8.250 nan 0.000 0.474 74 E N 3.074 123.255 120.200 -0.032 0.000 2.130 74 E HA 0.101 4.451 4.350 -0.000 0.000 0.284 74 E C -0.898 175.717 176.600 0.024 0.000 1.018 74 E CA -0.305 56.105 56.400 0.016 0.000 0.817 74 E CB 1.496 31.226 29.700 0.050 0.000 1.078 74 E HN 0.477 nan 8.360 nan 0.000 0.396 75 T N 2.046 116.624 114.554 0.039 0.000 2.795 75 T HA 0.208 4.558 4.350 -0.000 0.000 0.282 75 T C -0.509 174.195 174.700 0.005 0.000 0.980 75 T CA -0.565 61.550 62.100 0.026 0.000 1.012 75 T CB 1.348 70.250 68.868 0.056 0.000 0.936 75 T HN 0.234 nan 8.240 nan 0.000 0.457 76 V N 5.071 124.968 119.914 -0.029 0.000 2.383 76 V HA 0.352 4.472 4.120 -0.000 0.000 0.275 76 V C 0.512 176.541 176.094 -0.107 0.000 1.036 76 V CA -0.113 62.161 62.300 -0.043 0.000 0.889 76 V CB 0.908 32.701 31.823 -0.049 0.000 0.985 76 V HN 0.764 nan 8.190 nan 0.000 0.459 77 V N 5.920 125.759 119.914 -0.125 0.000 2.992 77 V HA 0.477 4.596 4.120 -0.000 0.000 0.250 77 V C 1.158 177.177 176.094 -0.126 0.000 1.090 77 V CA 1.128 63.266 62.300 -0.270 0.000 1.101 77 V CB -0.121 31.468 31.823 -0.390 0.000 0.743 77 V HN 1.109 nan 8.190 nan 0.000 0.468 78 G N -0.132 108.658 108.800 -0.016 0.000 2.733 78 G HA2 0.579 4.539 3.960 -0.000 0.000 0.297 78 G HA3 0.579 4.539 3.960 -0.000 0.000 0.297 78 G C -1.336 173.540 174.900 -0.041 0.000 1.452 78 G CA -0.869 44.266 45.100 0.058 0.000 0.940 78 G HN 0.075 nan 8.290 nan 0.000 0.547 79 R N 0.680 121.105 120.500 -0.126 0.000 2.460 79 R HA 0.363 4.703 4.340 -0.000 0.000 0.303 79 R C 0.566 176.602 176.300 -0.440 0.000 0.968 79 R CA -0.909 54.999 56.100 -0.320 0.000 0.889 79 R CB 1.310 31.442 30.300 -0.281 0.000 1.123 79 R HN 0.617 nan 8.270 nan 0.000 0.455 80 F N 1.439 121.008 119.950 -0.635 0.000 2.795 80 F HA 0.069 4.596 4.527 -0.000 0.000 0.303 80 F C 1.107 176.778 175.800 -0.214 0.000 1.186 80 F CA -0.298 57.344 58.000 -0.597 0.000 1.415 80 F CB -0.224 38.377 39.000 -0.666 0.000 1.106 80 F HN 0.410 nan 8.300 nan 0.000 0.558 81 N N 0.921 119.373 118.700 -0.413 0.000 2.336 81 N HA -0.049 4.691 4.740 -0.000 0.000 0.189 81 N C -0.324 175.131 175.510 -0.092 0.000 1.113 81 N CA 0.232 53.132 53.050 -0.251 0.000 0.858 81 N CB -0.363 37.919 38.487 -0.342 0.000 0.970 81 N HN 0.599 nan 8.380 nan 0.000 0.471 82 E N 0.422 120.594 120.200 -0.047 0.000 3.386 82 E HA 0.195 4.545 4.350 -0.000 0.000 0.236 82 E C -0.972 175.693 176.600 0.109 0.000 1.227 82 E CA -0.281 56.133 56.400 0.022 0.000 0.970 82 E CB 0.823 30.528 29.700 0.009 0.000 1.343 82 E HN 0.082 nan 8.360 nan 0.000 0.397 83 T N 1.333 115.968 114.554 0.135 0.000 2.875 83 T HA 0.353 4.703 4.350 -0.000 0.000 0.284 83 T C -0.144 174.597 174.700 0.069 0.000 0.995 83 T CA -0.425 61.793 62.100 0.196 0.000 1.060 83 T CB 1.688 70.709 68.868 0.255 0.000 0.967 83 T HN 0.187 nan 8.240 nan 0.000 0.476 84 Q N 1.596 121.399 119.800 0.005 0.000 2.331 84 Q HA 0.683 5.023 4.340 -0.000 0.000 0.272 84 Q C -1.393 174.384 176.000 -0.372 0.000 1.062 84 Q CA -0.667 55.017 55.803 -0.197 0.000 0.806 84 Q CB 3.059 31.733 28.738 -0.108 0.000 1.312 84 Q HN 0.600 nan 8.270 nan 0.000 0.431 85 I N 2.057 122.235 120.570 -0.654 0.000 2.656 85 I HA 0.570 4.740 4.170 -0.000 0.000 0.292 85 I C -1.863 173.804 176.117 -0.751 0.000 1.144 85 I CA -0.671 60.321 61.300 -0.513 0.000 1.038 85 I CB 1.423 39.316 38.000 -0.178 0.000 1.244 85 I HN 0.580 nan 8.210 nan 0.000 0.420 86 F N 4.810 124.825 119.950 0.107 0.000 2.599 86 F HA 0.491 5.018 4.527 -0.000 0.000 0.311 86 F C -0.468 175.361 175.800 0.049 0.000 1.076 86 F CA -0.662 57.390 58.000 0.088 0.000 0.937 86 F CB 1.924 41.009 39.000 0.142 0.000 1.282 86 F HN 0.333 nan 8.300 nan 0.000 0.460 87 Q N 1.383 121.245 119.800 0.103 0.000 2.333 87 Q HA 0.652 4.992 4.340 -0.000 0.000 0.268 87 Q C -0.439 175.262 176.000 -0.498 0.000 1.007 87 Q CA -0.542 55.170 55.803 -0.150 0.000 0.810 87 Q CB 1.940 30.618 28.738 -0.100 0.000 1.264 87 Q HN 0.933 nan 8.270 nan 0.000 0.452 88 G N 0.748 108.806 108.800 -1.236 0.000 2.671 88 G HA2 0.215 4.174 3.960 -0.000 0.000 0.275 88 G HA3 0.215 4.174 3.960 -0.000 0.000 0.275 88 G C 0.779 175.061 174.900 -1.031 0.000 1.368 88 G CA 0.066 44.126 45.100 -1.733 0.000 1.044 88 G HN 0.760 nan 8.290 nan 0.000 0.543 89 S N -0.546 114.722 115.700 -0.719 0.000 2.369 89 S HA -0.217 4.253 4.470 -0.000 0.000 0.225 89 S C 1.244 175.679 174.600 -0.275 0.000 1.043 89 S CA 2.072 60.082 58.200 -0.317 0.000 1.074 89 S CB -0.265 62.874 63.200 -0.100 0.000 0.962 89 S HN 0.544 nan 8.310 nan 0.000 0.433 90 N N 0.967 119.510 118.700 -0.261 0.000 2.646 90 N HA 0.291 5.031 4.740 -0.000 0.000 0.296 90 N C -1.201 174.373 175.510 0.107 0.000 1.886 90 N CA -0.643 52.372 53.050 -0.058 0.000 0.855 90 N CB 0.570 39.086 38.487 0.048 0.000 1.336 90 N HN 0.758 nan 8.380 nan 0.000 0.496 91 W N 0.088 121.402 121.300 0.024 0.000 3.057 91 W HA 0.499 5.159 4.660 -0.000 0.000 0.328 91 W C -1.874 174.667 176.519 0.038 0.000 1.232 91 W CA -0.797 56.564 57.345 0.027 0.000 1.187 91 W CB 0.495 29.971 29.460 0.026 0.000 1.417 91 W HN -0.275 nan 8.180 nan 0.000 0.569 92 I N 2.720 123.575 120.570 0.475 0.000 2.498 92 I HA 0.389 4.558 4.170 -0.000 0.000 0.290 92 I C -0.463 175.910 176.117 0.427 0.000 1.032 92 I CA -1.076 60.436 61.300 0.353 0.000 1.073 92 I CB 2.390 40.486 38.000 0.160 0.000 1.251 92 I HN 0.386 nan 8.210 nan 0.000 0.426 93 M N 7.320 127.196 119.600 0.459 0.000 2.167 93 M HA 0.484 4.964 4.480 -0.000 0.000 0.333 93 M C -1.861 174.537 176.300 0.162 0.000 1.030 93 M CA -0.819 54.672 55.300 0.318 0.000 0.963 93 M CB 1.663 34.526 32.600 0.437 0.000 1.589 93 M HN 0.522 nan 8.290 nan 0.000 0.431 94 L N 7.002 128.245 121.223 0.033 0.000 2.295 94 L HA 0.669 5.009 4.340 -0.000 0.000 0.285 94 L C -1.587 175.204 176.870 -0.131 0.000 1.035 94 L CA -0.123 54.670 54.840 -0.079 0.000 0.806 94 L CB 1.225 43.206 42.059 -0.130 0.000 1.214 94 L HN 0.724 nan 8.230 nan 0.000 0.426 95 I N 5.557 126.067 120.570 -0.099 0.000 2.466 95 I HA 0.309 4.478 4.170 -0.000 0.000 0.289 95 I C -1.214 174.955 176.117 0.087 0.000 1.026 95 I CA -0.507 60.783 61.300 -0.016 0.000 1.078 95 I CB 1.538 39.605 38.000 0.111 0.000 1.249 95 I HN 0.558 nan 8.210 nan 0.000 0.429 96 Y N 6.094 126.439 120.300 0.074 0.000 2.328 96 Y HA 0.425 4.975 4.550 -0.000 0.000 0.337 96 Y C 0.273 176.198 175.900 0.042 0.000 0.966 96 Y CA -1.075 57.068 58.100 0.072 0.000 1.136 96 Y CB 1.698 40.215 38.460 0.096 0.000 1.170 96 Y HN 0.441 nan 8.280 nan 0.000 0.470 97 K N 0.883 121.394 120.400 0.185 0.000 2.450 97 K HA 0.562 4.882 4.320 -0.000 0.000 0.248 97 K C 0.413 177.033 176.600 0.033 0.000 1.056 97 K CA -0.572 55.775 56.287 0.099 0.000 0.974 97 K CB 1.166 33.720 32.500 0.091 0.000 1.334 97 K HN 0.824 nan 8.250 nan 0.000 0.516 98 G N 0.335 109.140 108.800 0.010 0.000 2.324 98 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.292 98 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.292 98 G C 0.186 175.052 174.900 -0.056 0.000 1.079 98 G CA 0.148 45.231 45.100 -0.029 0.000 1.026 98 G HN 0.770 nan 8.290 nan 0.000 0.506 99 G N -0.779 107.984 108.800 -0.062 0.000 2.521 99 G HA2 0.604 4.563 3.960 -0.000 0.000 0.323 99 G HA3 0.604 4.563 3.960 -0.000 0.000 0.323 99 G C -0.120 174.714 174.900 -0.110 0.000 1.211 99 G CA -0.450 44.591 45.100 -0.098 0.000 0.979 99 G HN 0.242 nan 8.290 nan 0.000 0.490 100 D N 0.425 120.754 120.400 -0.118 0.000 2.478 100 D HA 0.064 4.704 4.640 -0.000 0.000 0.234 100 D C 0.622 176.835 176.300 -0.144 0.000 1.154 100 D CA 0.733 54.672 54.000 -0.101 0.000 0.874 100 D CB 0.879 41.632 40.800 -0.078 0.000 1.198 100 D HN 0.365 nan 8.370 nan 0.000 0.455 101 E N 0.276 120.425 120.200 -0.085 0.000 2.366 101 E HA 0.072 4.422 4.350 -0.000 0.000 0.266 101 E C -0.456 176.118 176.600 -0.043 0.000 1.051 101 E CA -0.337 56.025 56.400 -0.064 0.000 0.884 101 E CB 0.430 30.134 29.700 0.005 0.000 1.006 101 E HN 0.293 nan 8.360 nan 0.000 0.417 102 Y N 1.645 121.966 120.300 0.034 0.000 2.480 102 Y HA 0.014 4.564 4.550 -0.000 0.000 0.341 102 Y C 0.385 176.289 175.900 0.007 0.000 1.031 102 Y CA 0.106 58.218 58.100 0.020 0.000 1.295 102 Y CB 0.479 38.933 38.460 -0.010 0.000 1.162 102 Y HN 0.373 nan 8.280 nan 0.000 0.523 103 D N 4.236 124.739 120.400 0.172 0.000 3.088 103 D HA 0.113 4.753 4.640 -0.000 0.000 0.310 103 D C -0.343 176.016 176.300 0.098 0.000 1.351 103 D CA 0.041 54.106 54.000 0.107 0.000 0.921 103 D CB 0.052 40.899 40.800 0.079 0.000 1.045 103 D HN 0.661 nan 8.370 nan 0.000 0.504 104 N N -1.319 117.429 118.700 0.079 0.000 3.526 104 N HA -0.076 4.664 4.740 -0.000 0.000 0.328 104 N C 1.001 176.491 175.510 -0.034 0.000 1.601 104 N CA -0.473 52.610 53.050 0.055 0.000 0.834 104 N CB 0.112 38.666 38.487 0.112 0.000 1.983 104 N HN 0.019 nan 8.380 nan 0.000 0.579 105 H N -1.318 117.747 119.070 -0.008 0.000 2.496 105 H HA -0.001 4.555 4.556 -0.000 0.000 0.296 105 H C 0.904 176.178 175.328 -0.091 0.000 1.107 105 H CA 1.948 57.971 56.048 -0.042 0.000 1.263 105 H CB -0.749 28.985 29.762 -0.048 0.000 1.369 105 H HN 0.470 nan 8.280 nan 0.000 0.541 106 c N 0.547 118.669 118.600 -0.796 0.000 2.481 106 c HA 0.497 5.067 4.570 -0.000 0.000 0.275 106 c C 1.703 175.599 174.090 -0.324 0.000 1.419 106 c CA 0.688 56.585 56.329 -0.721 0.000 1.773 106 c CB -1.285 40.412 42.510 -1.355 0.000 1.862 106 c HN 1.150 nan 8.230 nan 0.000 0.530 107 G N 0.842 109.551 108.800 -0.150 0.000 2.384 107 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.204 107 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.204 107 G C 0.086 175.026 174.900 0.066 0.000 1.237 107 G CA -0.105 44.982 45.100 -0.021 0.000 1.060 107 G HN 0.413 nan 8.290 nan 0.000 0.514 108 R N 0.197 120.754 120.500 0.096 0.000 2.600 108 R HA 0.315 4.655 4.340 -0.000 0.000 0.392 108 R C 0.669 177.045 176.300 0.125 0.000 1.032 108 R CA 0.378 56.548 56.100 0.118 0.000 1.139 108 R CB 0.336 30.679 30.300 0.071 0.000 1.400 108 R HN 0.847 nan 8.270 nan 0.000 0.566 109 E N 1.900 122.200 120.200 0.167 0.000 2.409 109 E HA 0.045 4.395 4.350 -0.000 0.000 0.257 109 E C -0.821 175.857 176.600 0.130 0.000 1.150 109 E CA -0.398 56.090 56.400 0.147 0.000 0.942 109 E CB 0.744 30.544 29.700 0.167 0.000 0.979 109 E HN 0.115 nan 8.360 nan 0.000 0.447 110 Q N 1.005 120.844 119.800 0.065 0.000 2.340 110 Q HA 0.182 4.522 4.340 -0.000 0.000 0.249 110 Q C -0.141 175.833 176.000 -0.044 0.000 0.957 110 Q CA -0.247 55.549 55.803 -0.013 0.000 0.882 110 Q CB 1.026 29.761 28.738 -0.006 0.000 1.235 110 Q HN 0.350 nan 8.270 nan 0.000 0.439 111 R N 1.336 121.718 120.500 -0.196 0.000 2.641 111 R HA 0.295 4.635 4.340 -0.000 0.000 0.269 111 R C -0.173 176.096 176.300 -0.051 0.000 1.074 111 R CA 0.210 56.179 56.100 -0.218 0.000 1.133 111 R CB 0.622 30.689 30.300 -0.390 0.000 1.029 111 R HN 0.466 nan 8.270 nan 0.000 0.488 112 R N 0.184 120.703 120.500 0.031 0.000 2.725 112 R HA 0.472 4.812 4.340 -0.000 0.000 0.277 112 R C -1.393 174.939 176.300 0.053 0.000 0.987 112 R CA -0.896 55.244 56.100 0.067 0.000 0.901 112 R CB 2.293 32.669 30.300 0.125 0.000 1.207 112 R HN 0.593 nan 8.270 nan 0.000 0.463 113 A N 2.165 125.032 122.820 0.079 0.000 2.288 113 A HA 0.591 4.911 4.320 -0.000 0.000 0.320 113 A C -0.550 177.042 177.584 0.014 0.000 1.217 113 A CA -0.602 51.484 52.037 0.082 0.000 0.840 113 A CB 1.071 20.145 19.000 0.124 0.000 1.179 113 A HN 0.363 nan 8.150 nan 0.000 0.504 114 V N 3.418 123.318 119.914 -0.024 0.000 2.409 114 V HA 0.450 4.570 4.120 -0.000 0.000 0.291 114 V C -0.457 175.610 176.094 -0.045 0.000 1.020 114 V CA -0.518 61.737 62.300 -0.074 0.000 0.848 114 V CB 1.418 33.141 31.823 -0.166 0.000 0.990 114 V HN 0.606 nan 8.190 nan 0.000 0.430 115 V N 5.766 125.610 119.914 -0.116 0.000 2.407 115 V HA 0.423 4.543 4.120 -0.000 0.000 0.291 115 V C 0.017 176.055 176.094 -0.093 0.000 1.018 115 V CA -0.533 61.674 62.300 -0.154 0.000 0.842 115 V CB 1.736 33.290 31.823 -0.448 0.000 0.996 115 V HN 0.768 nan 8.190 nan 0.000 0.426 116 M N 6.211 125.762 119.600 -0.081 0.000 2.108 116 M HA 0.474 4.954 4.480 -0.000 0.000 0.347 116 M C -0.565 175.721 176.300 -0.023 0.000 1.326 116 M CA -0.459 54.792 55.300 -0.083 0.000 1.126 116 M CB 0.363 32.872 32.600 -0.153 0.000 1.606 116 M HN 0.461 nan 8.290 nan 0.000 0.462 117 I N 3.690 124.293 120.570 0.055 0.000 2.347 117 I HA 0.191 4.361 4.170 -0.000 0.000 0.283 117 I C 0.181 176.384 176.117 0.143 0.000 1.058 117 I CA -0.302 61.045 61.300 0.079 0.000 1.202 117 I CB 0.614 38.663 38.000 0.082 0.000 1.386 117 I HN 0.515 nan 8.210 nan 0.000 0.475 118 S N 4.051 119.815 115.700 0.106 0.000 2.601 118 S HA 0.162 4.632 4.470 -0.000 0.000 0.271 118 S C -0.031 174.641 174.600 0.120 0.000 1.305 118 S CA -0.686 57.597 58.200 0.139 0.000 1.022 118 S CB 1.502 64.751 63.200 0.081 0.000 0.940 118 S HN 0.754 nan 8.310 nan 0.000 0.525 119 c N 3.804 122.480 118.600 0.127 0.000 2.632 119 c HA 0.474 5.044 4.570 -0.000 0.000 0.415 119 c C -0.043 174.090 174.090 0.070 0.000 1.332 119 c CA -0.405 55.975 56.329 0.084 0.000 1.874 119 c CB -1.123 41.429 42.510 0.070 0.000 2.596 119 c HN 0.860 nan 8.230 nan 0.000 0.590 120 N N 4.397 123.129 118.700 0.054 0.000 2.629 120 N HA 0.267 5.007 4.740 -0.000 0.000 0.277 120 N C 0.500 176.011 175.510 0.003 0.000 1.188 120 N CA -0.436 52.651 53.050 0.062 0.000 0.835 120 N CB 0.816 39.363 38.487 0.099 0.000 1.420 120 N HN 0.814 nan 8.380 nan 0.000 0.542 121 R N 0.750 121.184 120.500 -0.110 0.000 2.241 121 R HA -0.000 4.339 4.340 -0.000 0.000 0.224 121 R C 0.550 176.676 176.300 -0.291 0.000 1.101 121 R CA 0.924 56.883 56.100 -0.233 0.000 0.995 121 R CB 0.046 30.144 30.300 -0.337 0.000 0.870 121 R HN 0.544 nan 8.270 nan 0.000 0.463 122 H N -0.983 118.106 119.070 0.032 0.000 2.526 122 H HA 0.144 4.700 4.556 -0.000 0.000 0.274 122 H C 0.176 175.527 175.328 0.037 0.000 0.999 122 H CA 0.533 56.600 56.048 0.031 0.000 1.157 122 H CB 0.651 30.431 29.762 0.031 0.000 1.407 122 H HN -0.018 nan 8.280 nan 0.000 0.568 123 T N -0.151 114.468 114.554 0.108 0.000 3.047 123 T HA 0.149 4.499 4.350 -0.000 0.000 0.340 123 T C 0.720 175.466 174.700 0.076 0.000 1.421 123 T CA -0.659 61.500 62.100 0.098 0.000 1.090 123 T CB 1.261 70.199 68.868 0.117 0.000 1.292 123 T HN 0.064 nan 8.240 nan 0.000 0.480 124 L N 2.595 123.863 121.223 0.074 0.000 1.994 124 L HA 0.430 4.770 4.340 -0.000 0.000 0.208 124 L C 0.816 177.749 176.870 0.104 0.000 1.071 124 L CA 1.763 56.645 54.840 0.069 0.000 0.745 124 L CB -0.320 41.776 42.059 0.060 0.000 0.892 124 L HN 0.904 nan 8.230 nan 0.000 0.431 125 A N -0.075 122.837 122.820 0.153 0.000 2.547 125 A HA 0.507 4.826 4.320 -0.000 0.000 0.300 125 A C -1.796 175.970 177.584 0.304 0.000 1.061 125 A CA -0.405 51.766 52.037 0.223 0.000 0.808 125 A CB 0.919 20.111 19.000 0.321 0.000 1.304 125 A HN 0.391 nan 8.150 nan 0.000 0.393 126 D N 0.711 121.266 120.400 0.259 0.000 2.809 126 D HA 0.339 4.979 4.640 -0.000 0.000 0.336 126 D C -0.013 176.427 176.300 0.234 0.000 1.367 126 D CA 0.116 54.287 54.000 0.285 0.000 0.815 126 D CB 0.015 40.938 40.800 0.204 0.000 1.381 126 D HN 0.770 nan 8.370 nan 0.000 0.471 127 N N -1.128 117.714 118.700 0.236 0.000 2.780 127 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 127 N C -1.123 174.512 175.510 0.208 0.000 1.102 127 N CA -0.051 53.109 53.050 0.183 0.000 0.697 127 N CB -1.100 37.458 38.487 0.119 0.000 1.028 127 N HN 0.411 nan 8.380 nan 0.000 0.554 128 F N 1.693 121.728 119.950 0.141 0.000 2.502 128 F HA 0.269 4.796 4.527 -0.000 0.000 0.371 128 F C 0.128 176.009 175.800 0.135 0.000 1.083 128 F CA 0.233 58.303 58.000 0.116 0.000 1.174 128 F CB 0.310 39.435 39.000 0.209 0.000 1.096 128 F HN 0.082 nan 8.300 nan 0.000 0.545 129 N N 6.509 124.955 118.700 -0.423 0.000 2.308 129 N HA 0.367 5.107 4.740 -0.000 0.000 0.283 129 N C -2.903 172.361 175.510 -0.411 0.000 1.105 129 N CA -1.698 51.136 53.050 -0.360 0.000 0.840 129 N CB 2.237 40.639 38.487 -0.143 0.000 1.633 129 N HN 0.244 nan 8.380 nan 0.000 0.476 130 P HA 0.117 nan 4.420 nan 0.000 0.281 130 P C -0.107 176.923 177.300 -0.450 0.000 1.252 130 P CA -0.222 62.516 63.100 -0.604 0.000 0.778 130 P CB 1.637 32.994 31.700 -0.572 0.000 0.895 131 V N 1.348 120.959 119.914 -0.505 0.000 3.048 131 V HA 0.096 4.215 4.120 -0.000 0.000 0.241 131 V C 1.033 176.954 176.094 -0.289 0.000 1.129 131 V CA 1.087 63.201 62.300 -0.310 0.000 1.128 131 V CB 0.408 32.087 31.823 -0.241 0.000 0.849 131 V HN 0.652 nan 8.190 nan 0.000 0.475 132 S N 0.103 115.564 115.700 -0.398 0.000 2.547 132 S HA 0.681 5.150 4.470 -0.000 0.000 0.281 132 S C -1.199 173.118 174.600 -0.472 0.000 1.118 132 S CA -0.550 57.472 58.200 -0.297 0.000 0.947 132 S CB 1.598 64.758 63.200 -0.067 0.000 1.053 132 S HN 0.518 nan 8.310 nan 0.000 0.482 133 E N 1.587 121.550 120.200 -0.394 0.000 2.445 133 E HA 0.457 4.807 4.350 -0.000 0.000 0.279 133 E C -1.810 174.514 176.600 -0.461 0.000 1.018 133 E CA -0.942 55.126 56.400 -0.553 0.000 0.816 133 E CB 1.140 30.651 29.700 -0.316 0.000 1.356 133 E HN 0.385 nan 8.360 nan 0.000 0.462 134 E N 2.056 121.876 120.200 -0.633 0.000 2.255 134 E HA 0.275 4.625 4.350 -0.000 0.000 0.245 134 E C -1.483 175.076 176.600 -0.069 0.000 0.909 134 E CA -0.611 55.652 56.400 -0.229 0.000 0.747 134 E CB 0.674 30.359 29.700 -0.025 0.000 1.215 134 E HN 0.469 nan 8.360 nan 0.000 0.424 135 R N 3.579 124.008 120.500 -0.120 0.000 2.603 135 R HA 0.480 4.820 4.340 -0.000 0.000 0.280 135 R C 0.286 176.406 176.300 -0.300 0.000 1.185 135 R CA 0.305 56.218 56.100 -0.312 0.000 1.039 135 R CB 0.266 30.343 30.300 -0.372 0.000 1.247 135 R HN 0.635 nan 8.270 nan 0.000 0.413 136 G N 4.557 113.207 108.800 -0.250 0.000 2.591 136 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.298 136 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.298 136 G C 0.161 175.053 174.900 -0.014 0.000 1.195 136 G CA 0.341 45.422 45.100 -0.032 0.000 0.989 136 G HN 0.573 nan 8.290 nan 0.000 0.551 137 K N 0.347 120.741 120.400 -0.009 0.000 2.487 137 K HA 0.296 4.616 4.320 -0.000 0.000 0.192 137 K C 0.809 177.377 176.600 -0.054 0.000 1.027 137 K CA 0.309 56.579 56.287 -0.029 0.000 1.054 137 K CB 0.236 32.728 32.500 -0.014 0.000 0.824 137 K HN 0.341 nan 8.250 nan 0.000 0.510 138 V N 2.843 122.721 119.914 -0.059 0.000 2.368 138 V HA 0.124 4.244 4.120 -0.000 0.000 0.266 138 V C 0.158 176.211 176.094 -0.069 0.000 1.045 138 V CA -0.288 61.968 62.300 -0.073 0.000 0.899 138 V CB 0.811 32.584 31.823 -0.083 0.000 1.006 138 V HN 0.170 nan 8.190 nan 0.000 0.470 139 Q N 3.027 122.788 119.800 -0.066 0.000 2.965 139 Q HA 0.298 4.638 4.340 -0.000 0.000 0.288 139 Q C -0.336 175.673 176.000 0.015 0.000 0.974 139 Q CA -0.461 55.342 55.803 -0.000 0.000 0.849 139 Q CB 1.041 29.693 28.738 -0.144 0.000 1.280 139 Q HN 0.630 nan 8.270 nan 0.000 0.441 140 D N -0.011 120.362 120.400 -0.045 0.000 2.289 140 D HA -0.012 4.628 4.640 -0.000 0.000 0.207 140 D C 0.405 176.687 176.300 -0.030 0.000 0.966 140 D CA 0.211 54.184 54.000 -0.045 0.000 0.868 140 D CB 0.196 40.960 40.800 -0.060 0.000 0.943 140 D HN 0.502 nan 8.370 nan 0.000 0.514 141 c N 0.537 119.084 118.600 -0.089 0.000 4.350 141 c HA -0.222 4.348 4.570 -0.000 0.000 0.302 141 c C 0.041 174.217 174.090 0.143 0.000 1.390 141 c CA -0.088 56.118 56.329 -0.204 0.000 2.016 141 c CB -2.847 39.460 42.510 -0.338 0.000 1.271 141 c HN 0.409 nan 8.230 nan 0.000 0.760 142 F N -1.026 118.858 119.950 -0.110 0.000 2.669 142 F HA 0.552 5.079 4.527 -0.000 0.000 0.315 142 F C -1.015 174.650 175.800 -0.226 0.000 1.109 142 F CA -0.781 57.200 58.000 -0.031 0.000 1.028 142 F CB 0.958 39.916 39.000 -0.070 0.000 1.287 142 F HN 0.069 nan 8.300 nan 0.000 0.452 143 Y N 6.634 126.627 120.300 -0.512 0.000 2.345 143 Y HA 0.616 5.166 4.550 -0.000 0.000 0.331 143 Y C -1.044 174.377 175.900 -0.799 0.000 0.959 143 Y CA -0.872 56.927 58.100 -0.503 0.000 1.204 143 Y CB 1.673 40.090 38.460 -0.071 0.000 1.135 143 Y HN 0.464 nan 8.280 nan 0.000 0.477 144 L N 5.074 125.828 121.223 -0.782 0.000 2.356 144 L HA 0.736 5.075 4.340 -0.000 0.000 0.277 144 L C -1.861 174.533 176.870 -0.793 0.000 0.996 144 L CA -0.892 53.595 54.840 -0.588 0.000 0.822 144 L CB 0.541 42.426 42.059 -0.289 0.000 1.256 144 L HN 0.326 nan 8.230 nan 0.000 0.413 145 F N 2.472 122.240 119.950 -0.303 0.000 2.593 145 F HA 0.666 5.193 4.527 -0.000 0.000 0.320 145 F C -0.016 175.615 175.800 -0.283 0.000 1.060 145 F CA -0.614 57.169 58.000 -0.363 0.000 0.940 145 F CB 1.965 40.718 39.000 -0.411 0.000 1.268 145 F HN 0.501 nan 8.300 nan 0.000 0.475 146 E N 2.665 122.806 120.200 -0.098 0.000 2.317 146 E HA 0.776 5.126 4.350 -0.000 0.000 0.270 146 E C -1.403 175.192 176.600 -0.008 0.000 0.885 146 E CA -0.898 55.461 56.400 -0.069 0.000 0.760 146 E CB 2.473 32.118 29.700 -0.092 0.000 1.227 146 E HN 0.717 nan 8.360 nan 0.000 0.434 147 M N 1.024 120.639 119.600 0.025 0.000 2.603 147 M HA 0.540 5.020 4.480 -0.000 0.000 0.275 147 M C -1.922 174.411 176.300 0.056 0.000 1.226 147 M CA -0.962 54.380 55.300 0.070 0.000 0.870 147 M CB 2.123 34.773 32.600 0.083 0.000 1.716 147 M HN 0.133 nan 8.290 nan 0.000 0.482 148 D N 1.704 122.151 120.400 0.079 0.000 2.175 148 D HA 0.746 5.385 4.640 -0.000 0.000 0.248 148 D C -1.238 175.112 176.300 0.084 0.000 1.047 148 D CA 0.216 54.265 54.000 0.082 0.000 0.883 148 D CB 2.013 42.870 40.800 0.094 0.000 1.180 148 D HN 0.682 nan 8.370 nan 0.000 0.438 149 S N -0.325 115.420 115.700 0.075 0.000 2.570 149 S HA 0.167 4.637 4.470 -0.000 0.000 0.286 149 S C 0.665 175.295 174.600 0.050 0.000 1.143 149 S CA -0.479 57.761 58.200 0.067 0.000 0.921 149 S CB 0.725 63.960 63.200 0.058 0.000 1.108 149 S HN 0.279 nan 8.310 nan 0.000 0.456 150 S N 4.285 120.006 115.700 0.035 0.000 2.474 150 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 150 S C 1.672 176.276 174.600 0.006 0.000 0.997 150 S CA 0.539 58.745 58.200 0.009 0.000 0.949 150 S CB -0.380 62.815 63.200 -0.010 0.000 0.766 150 S HN 0.593 nan 8.310 nan 0.000 0.517 151 L N 1.789 123.020 121.223 0.013 0.000 2.131 151 L HA 0.172 4.512 4.340 -0.000 0.000 0.210 151 L C 2.664 179.541 176.870 0.012 0.000 1.092 151 L CA 1.168 56.010 54.840 0.004 0.000 0.759 151 L CB -1.496 40.564 42.059 0.001 0.000 0.903 151 L HN 0.500 nan 8.230 nan 0.000 0.435 152 A N -2.130 120.710 122.820 0.033 0.000 2.235 152 A HA -0.014 4.306 4.320 -0.000 0.000 0.208 152 A C 1.101 178.703 177.584 0.030 0.000 1.172 152 A CA -0.138 51.928 52.037 0.049 0.000 0.786 152 A CB -0.923 18.137 19.000 0.099 0.000 0.804 152 A HN 0.389 nan 8.150 nan 0.000 0.479 153 c N 0.436 119.044 118.600 0.013 0.000 2.593 153 c HA 0.583 5.153 4.570 -0.000 0.000 0.409 153 c C 1.108 175.187 174.090 -0.018 0.000 1.304 153 c CA 0.171 56.500 56.329 -0.000 0.000 2.007 153 c CB -0.550 41.955 42.510 -0.009 0.000 2.614 153 c HN 0.731 nan 8.230 nan 0.000 0.585 154 S N 0.000 115.686 115.700 -0.024 0.000 2.498 154 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 154 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 154 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517