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 2czu_1_B DATA FIRST_RESID 35 DATA SEQUENCE QQDKFLGRWY SAGLASNSSW FREKKAVLYM AKTVVAPSTE GGLNLTSTFL DATA SEQUENCE RKNQcETKIM VLQPAGAPGH YTYSSPHSGS IHSVSVVEAN YDEYALLFSR DATA SEQUENCE GTKGPGQDFR MATLYSRTQT LKDELKEKFT TFSKAQGLTE EDIVFLPQPD DATA SEQUENCE KcIQE 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 35 Q HA 0.000 nan 4.340 nan 0.000 0.214 35 Q C 0.000 176.152 176.000 0.253 0.000 1.003 35 Q CA 0.000 55.888 55.803 0.142 0.000 1.022 35 Q CB 0.000 28.871 28.738 0.222 0.000 1.108 36 Q N 1.716 121.635 119.800 0.197 0.000 2.096 36 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 36 Q C 0.472 176.621 176.000 0.248 0.000 0.982 36 Q CA 2.489 58.434 55.803 0.236 0.000 0.850 36 Q CB 0.022 28.849 28.738 0.148 0.000 0.901 36 Q HN 0.444 nan 8.270 nan 0.000 0.422 37 D N -0.102 120.371 120.400 0.122 0.000 2.265 37 D HA -0.149 4.491 4.640 0.000 0.000 0.208 37 D C 1.483 177.784 176.300 0.002 0.000 0.977 37 D CA 0.857 54.889 54.000 0.054 0.000 0.871 37 D CB 0.123 40.924 40.800 0.002 0.000 0.925 37 D HN 0.099 nan 8.370 nan 0.000 0.485 38 K N -0.371 119.993 120.400 -0.061 0.000 2.365 38 K HA -0.016 4.304 4.320 0.000 0.000 0.199 38 K C 0.881 177.309 176.600 -0.287 0.000 1.045 38 K CA 0.471 56.526 56.287 -0.386 0.000 0.962 38 K CB -0.125 31.836 32.500 -0.898 0.000 0.759 38 K HN 0.312 nan 8.250 nan 0.000 0.469 39 F N 0.623 120.643 119.950 0.116 0.000 2.693 39 F HA 0.192 4.719 4.527 -0.000 0.000 0.303 39 F C 0.950 176.960 175.800 0.349 0.000 1.097 39 F CA -0.336 57.868 58.000 0.339 0.000 1.330 39 F CB -0.174 38.952 39.000 0.210 0.000 1.067 39 F HN -0.217 nan 8.300 nan 0.000 0.565 40 L N -0.310 121.074 121.223 0.269 0.000 2.475 40 L HA 0.542 4.882 4.340 0.000 0.000 0.250 40 L C 1.145 178.092 176.870 0.129 0.000 1.224 40 L CA 0.330 55.275 54.840 0.174 0.000 0.821 40 L CB -0.232 41.869 42.059 0.070 0.000 1.141 40 L HN 0.360 nan 8.230 nan 0.000 0.494 41 G N 0.449 109.289 108.800 0.067 0.000 2.500 41 G HA2 -0.174 3.786 3.960 0.000 0.000 0.209 41 G HA3 -0.174 3.786 3.960 0.000 0.000 0.209 41 G C -0.838 174.032 174.900 -0.050 0.000 1.283 41 G CA -0.518 44.561 45.100 -0.035 0.000 0.960 41 G HN 0.736 nan 8.290 nan 0.000 0.528 42 R N -0.179 120.199 120.500 -0.204 0.000 2.265 42 R HA 0.547 4.887 4.340 0.000 0.000 0.314 42 R C -1.010 175.028 176.300 -0.438 0.000 1.053 42 R CA -0.279 55.669 56.100 -0.253 0.000 0.931 42 R CB 0.366 30.515 30.300 -0.251 0.000 1.024 42 R HN 0.517 nan 8.270 nan 0.000 0.457 43 W N 3.094 124.215 121.300 -0.298 0.000 3.032 43 W HA 0.395 5.055 4.660 -0.000 0.000 0.341 43 W C -1.218 175.113 176.519 -0.314 0.000 1.202 43 W CA -0.543 56.688 57.345 -0.189 0.000 1.132 43 W CB 1.239 30.646 29.460 -0.089 0.000 1.465 43 W HN 0.377 nan 8.180 nan 0.000 0.576 44 Y N 0.735 121.347 120.300 0.521 0.000 2.373 44 Y HA 0.363 4.913 4.550 0.000 0.000 0.336 44 Y C 0.258 176.368 175.900 0.350 0.000 0.979 44 Y CA -1.524 56.793 58.100 0.361 0.000 1.080 44 Y CB 1.971 40.567 38.460 0.226 0.000 1.190 44 Y HN 0.263 nan 8.280 nan 0.000 0.446 45 S N 0.863 116.771 115.700 0.346 0.000 2.430 45 S HA 0.509 4.979 4.470 0.000 0.000 0.282 45 S C 0.648 175.270 174.600 0.037 0.000 1.186 45 S CA -0.045 58.129 58.200 -0.043 0.000 1.060 45 S CB 1.128 64.260 63.200 -0.115 0.000 0.966 45 S HN 0.842 nan 8.310 nan 0.000 0.501 46 A N 3.297 126.102 122.820 -0.026 0.000 2.259 46 A HA 0.663 4.983 4.320 0.000 0.000 0.213 46 A C 0.987 178.535 177.584 -0.061 0.000 1.209 46 A CA 0.197 52.248 52.037 0.023 0.000 0.910 46 A CB 0.134 19.184 19.000 0.082 0.000 0.946 46 A HN 1.094 nan 8.150 nan 0.000 0.497 47 G N -0.446 108.159 108.800 -0.326 0.000 2.701 47 G HA2 0.558 4.518 3.960 0.000 0.000 0.300 47 G HA3 0.558 4.518 3.960 0.000 0.000 0.300 47 G C -1.841 172.769 174.900 -0.483 0.000 1.410 47 G CA -0.347 44.359 45.100 -0.657 0.000 1.014 47 G HN 0.494 nan 8.290 nan 0.000 0.509 48 L N 1.376 122.551 121.223 -0.079 0.000 2.493 48 L HA 0.913 5.253 4.340 0.000 0.000 0.265 48 L C -0.548 176.347 176.870 0.043 0.000 0.954 48 L CA -0.543 54.353 54.840 0.094 0.000 0.844 48 L CB 2.008 44.104 42.059 0.061 0.000 1.302 48 L HN 1.119 nan 8.230 nan 0.000 0.405 49 A N 2.937 125.647 122.820 -0.183 0.000 2.486 49 A HA 0.951 5.271 4.320 0.000 0.000 0.300 49 A C -1.015 176.174 177.584 -0.658 0.000 1.048 49 A CA 0.015 51.758 52.037 -0.490 0.000 0.696 49 A CB 1.946 20.750 19.000 -0.327 0.000 1.278 49 A HN 0.926 nan 8.150 nan 0.000 0.405 50 S N -0.387 114.852 115.700 -0.768 0.000 2.636 50 S HA 0.414 4.884 4.470 0.000 0.000 0.266 50 S C -0.300 174.273 174.600 -0.044 0.000 1.147 50 S CA 0.062 58.040 58.200 -0.371 0.000 0.815 50 S CB 0.768 63.721 63.200 -0.412 0.000 1.119 50 S HN 1.224 nan 8.310 nan 0.000 0.470 51 N N 0.367 119.103 118.700 0.060 0.000 2.171 51 N HA 0.186 4.926 4.740 0.000 0.000 0.212 51 N C 0.569 176.155 175.510 0.127 0.000 1.184 51 N CA -0.295 52.821 53.050 0.110 0.000 0.888 51 N CB 0.635 39.171 38.487 0.083 0.000 1.038 51 N HN 0.392 nan 8.380 nan 0.000 0.517 52 S N 0.126 115.894 115.700 0.112 0.000 2.592 52 S HA 0.047 4.517 4.470 0.000 0.000 0.256 52 S C 1.170 175.831 174.600 0.101 0.000 1.369 52 S CA -0.141 58.079 58.200 0.034 0.000 0.984 52 S CB 0.897 64.012 63.200 -0.142 0.000 0.919 52 S HN 0.290 nan 8.310 nan 0.000 0.576 53 S N 0.512 116.257 115.700 0.074 0.000 2.404 53 S HA 0.008 4.478 4.470 0.000 0.000 0.223 53 S C 1.240 175.907 174.600 0.110 0.000 1.040 53 S CA 0.667 58.914 58.200 0.077 0.000 0.957 53 S CB -0.615 62.623 63.200 0.064 0.000 0.826 53 S HN 0.843 nan 8.310 nan 0.000 0.491 54 W N 2.284 123.558 121.300 -0.043 0.000 2.315 54 W HA -0.246 4.414 4.660 0.001 0.000 0.323 54 W C 1.847 178.377 176.519 0.018 0.000 1.233 54 W CA 1.538 58.869 57.345 -0.023 0.000 1.267 54 W CB -0.858 28.571 29.460 -0.053 0.000 1.160 54 W HN 0.253 nan 8.180 nan 0.000 0.474 55 F N 1.612 121.529 119.950 -0.055 0.000 2.065 55 F HA -0.241 4.287 4.527 0.001 0.000 0.298 55 F C 2.515 178.153 175.800 -0.270 0.000 1.112 55 F CA 2.774 60.597 58.000 -0.296 0.000 1.212 55 F CB -0.952 38.035 39.000 -0.021 0.000 0.975 55 F HN -0.181 nan 8.300 nan 0.000 0.476 56 R N 0.025 120.429 120.500 -0.160 0.000 2.117 56 R HA -0.157 4.183 4.340 0.000 0.000 0.243 56 R C 1.226 177.360 176.300 -0.277 0.000 1.143 56 R CA 1.794 57.756 56.100 -0.231 0.000 0.968 56 R CB -0.391 29.877 30.300 -0.054 0.000 0.863 56 R HN 0.434 nan 8.270 nan 0.000 0.444 57 E N -0.552 119.502 120.200 -0.244 0.000 2.496 57 E HA 0.059 4.410 4.350 0.000 0.000 0.202 57 E C 0.462 176.882 176.600 -0.301 0.000 1.021 57 E CA -0.019 56.251 56.400 -0.217 0.000 1.015 57 E CB 0.692 30.324 29.700 -0.113 0.000 1.102 57 E HN 0.112 nan 8.360 nan 0.000 0.452 58 K N 0.846 120.964 120.400 -0.469 0.000 2.596 58 K HA -0.007 4.313 4.320 0.000 0.000 0.202 58 K C 1.465 177.730 176.600 -0.558 0.000 1.638 58 K CA 0.117 56.094 56.287 -0.517 0.000 1.022 58 K CB 0.374 32.407 32.500 -0.778 0.000 1.382 58 K HN -0.039 nan 8.250 nan 0.000 0.622 59 K N 0.365 120.353 120.400 -0.688 0.000 2.113 59 K HA -0.082 4.238 4.320 0.000 0.000 0.208 59 K C 1.679 178.019 176.600 -0.433 0.000 1.047 59 K CA 1.650 57.507 56.287 -0.716 0.000 0.928 59 K CB -0.288 31.545 32.500 -1.112 0.000 0.716 59 K HN 0.111 nan 8.250 nan 0.000 0.446 60 A N 1.914 124.521 122.820 -0.354 0.000 1.972 60 A HA -0.074 4.246 4.320 0.000 0.000 0.219 60 A C 2.265 179.697 177.584 -0.253 0.000 1.169 60 A CA 1.616 53.498 52.037 -0.259 0.000 0.635 60 A CB -0.522 18.360 19.000 -0.197 0.000 0.810 60 A HN 0.351 nan 8.150 nan 0.000 0.446 61 V N -2.744 117.032 119.914 -0.230 0.000 3.596 61 V HA 0.398 4.518 4.120 0.000 0.000 0.289 61 V C 0.367 176.377 176.094 -0.140 0.000 1.336 61 V CA -0.270 61.940 62.300 -0.150 0.000 1.137 61 V CB -0.901 30.898 31.823 -0.039 0.000 0.966 61 V HN 0.292 nan 8.190 nan 0.000 0.428 62 L N 1.245 122.331 121.223 -0.229 0.000 2.305 62 L HA 0.529 4.869 4.340 0.000 0.000 0.281 62 L C -0.387 176.368 176.870 -0.192 0.000 1.085 62 L CA -0.244 54.533 54.840 -0.105 0.000 0.813 62 L CB 0.632 42.631 42.059 -0.100 0.000 1.157 62 L HN 0.195 nan 8.230 nan 0.000 0.436 63 Y N 1.402 121.750 120.300 0.080 0.000 2.630 63 Y HA 0.408 4.957 4.550 -0.001 0.000 0.337 63 Y C 0.413 176.381 175.900 0.113 0.000 1.051 63 Y CA -0.927 57.227 58.100 0.090 0.000 1.121 63 Y CB 1.822 40.342 38.460 0.099 0.000 1.299 63 Y HN 0.470 nan 8.280 nan 0.000 0.498 64 M N 2.159 121.935 119.600 0.292 0.000 2.249 64 M HA 0.500 4.980 4.480 0.000 0.000 0.340 64 M C -0.855 175.613 176.300 0.281 0.000 1.166 64 M CA 0.121 55.561 55.300 0.234 0.000 1.115 64 M CB 0.262 32.981 32.600 0.199 0.000 1.606 64 M HN 0.750 nan 8.290 nan 0.000 0.448 65 A N 4.907 127.894 122.820 0.279 0.000 2.380 65 A HA 0.551 4.871 4.320 0.000 0.000 0.315 65 A C -1.145 176.639 177.584 0.334 0.000 1.101 65 A CA -0.916 51.302 52.037 0.302 0.000 0.771 65 A CB 1.200 20.349 19.000 0.248 0.000 1.287 65 A HN 0.877 nan 8.150 nan 0.000 0.436 66 K N 1.197 121.766 120.400 0.282 0.000 2.253 66 K HA 0.499 4.819 4.320 0.000 0.000 0.277 66 K C -1.121 175.533 176.600 0.090 0.000 1.053 66 K CA -0.005 56.367 56.287 0.141 0.000 0.892 66 K CB 0.714 33.299 32.500 0.142 0.000 1.102 66 K HN 0.592 nan 8.250 nan 0.000 0.469 67 T N 3.422 118.005 114.554 0.049 0.000 2.786 67 T HA 0.285 4.635 4.350 0.000 0.000 0.283 67 T C -0.855 173.852 174.700 0.012 0.000 0.992 67 T CA -0.629 61.502 62.100 0.052 0.000 0.954 67 T CB 1.377 70.290 68.868 0.075 0.000 0.934 67 T HN 0.287 nan 8.240 nan 0.000 0.440 68 V N 4.266 124.181 119.914 0.002 0.000 2.398 68 V HA 0.447 4.567 4.120 0.000 0.000 0.286 68 V C -0.027 176.069 176.094 0.004 0.000 1.026 68 V CA -0.709 61.594 62.300 0.005 0.000 0.868 68 V CB 1.630 33.448 31.823 -0.008 0.000 0.982 68 V HN 0.687 nan 8.190 nan 0.000 0.443 69 V N 4.304 124.243 119.914 0.042 0.000 2.435 69 V HA 0.907 5.027 4.120 0.000 0.000 0.290 69 V C 0.320 176.423 176.094 0.015 0.000 1.030 69 V CA -0.168 62.137 62.300 0.008 0.000 0.881 69 V CB 1.335 33.181 31.823 0.037 0.000 0.983 69 V HN 1.056 nan 8.190 nan 0.000 0.445 70 A N 6.287 129.099 122.820 -0.014 0.000 2.566 70 A HA 0.971 5.291 4.320 0.000 0.000 0.292 70 A C -3.130 174.447 177.584 -0.012 0.000 1.112 70 A CA -1.887 50.147 52.037 -0.004 0.000 0.707 70 A CB 1.949 20.947 19.000 -0.004 0.000 1.302 70 A HN 0.608 nan 8.150 nan 0.000 0.409 71 P HA 0.206 nan 4.420 nan 0.000 0.269 71 P C -0.011 177.289 177.300 -0.000 0.000 1.209 71 P CA 0.223 63.327 63.100 0.006 0.000 0.776 71 P CB 0.790 32.499 31.700 0.015 0.000 0.876 72 S N 0.456 116.159 115.700 0.004 0.000 2.722 72 S HA 0.288 4.758 4.470 0.000 0.000 0.292 72 S C 1.194 175.805 174.600 0.017 0.000 1.135 72 S CA -0.294 57.910 58.200 0.006 0.000 1.003 72 S CB 0.365 63.568 63.200 0.005 0.000 1.067 72 S HN 0.370 nan 8.310 nan 0.000 0.546 73 T N 1.389 115.953 114.554 0.017 0.000 2.684 73 T HA -0.077 4.273 4.350 0.000 0.000 0.267 73 T C 1.120 175.833 174.700 0.023 0.000 1.036 73 T CA 1.562 63.673 62.100 0.018 0.000 1.148 73 T CB -0.421 68.456 68.868 0.016 0.000 0.863 73 T HN 0.658 nan 8.240 nan 0.000 0.436 74 E N 0.283 120.501 120.200 0.030 0.000 2.502 74 E HA 0.198 4.548 4.350 0.000 0.000 0.194 74 E C 1.615 178.241 176.600 0.043 0.000 1.062 74 E CA 0.480 56.901 56.400 0.034 0.000 0.867 74 E CB -0.084 29.639 29.700 0.038 0.000 0.888 74 E HN 0.664 nan 8.360 nan 0.000 0.510 75 G N 0.238 109.066 108.800 0.047 0.000 2.179 75 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 75 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 75 G C 0.734 175.693 174.900 0.098 0.000 0.990 75 G CA 0.009 45.144 45.100 0.058 0.000 0.646 75 G HN 0.545 nan 8.290 nan 0.000 0.517 76 G N -0.601 108.265 108.800 0.109 0.000 2.666 76 G HA2 0.660 4.620 3.960 0.000 0.000 0.207 76 G HA3 0.660 4.620 3.960 0.000 0.000 0.207 76 G C -0.069 174.855 174.900 0.041 0.000 1.481 76 G CA -0.548 44.657 45.100 0.175 0.000 1.071 76 G HN 0.753 nan 8.290 nan 0.000 0.572 77 L N 0.037 121.190 121.223 -0.118 0.000 2.386 77 L HA 0.388 4.728 4.340 0.000 0.000 0.271 77 L C -0.983 175.792 176.870 -0.159 0.000 0.993 77 L CA -0.963 53.765 54.840 -0.187 0.000 0.819 77 L CB 2.209 44.038 42.059 -0.383 0.000 1.294 77 L HN 0.226 nan 8.230 nan 0.000 0.414 78 N N 2.535 121.173 118.700 -0.103 0.000 2.426 78 N HA 0.584 5.324 4.740 0.000 0.000 0.275 78 N C -1.236 174.212 175.510 -0.104 0.000 1.019 78 N CA -0.279 52.723 53.050 -0.079 0.000 0.941 78 N CB 1.511 39.975 38.487 -0.038 0.000 1.123 78 N HN 0.286 nan 8.380 nan 0.000 0.486 79 L N 1.964 123.117 121.223 -0.117 0.000 2.316 79 L HA 0.385 4.725 4.340 0.000 0.000 0.280 79 L C -0.056 176.775 176.870 -0.065 0.000 1.006 79 L CA -0.334 54.431 54.840 -0.126 0.000 0.836 79 L CB 1.490 43.429 42.059 -0.200 0.000 1.221 79 L HN 0.396 nan 8.230 nan 0.000 0.418 80 T N 1.671 116.209 114.554 -0.027 0.000 2.753 80 T HA 0.498 4.849 4.350 0.000 0.000 0.297 80 T C 0.033 174.761 174.700 0.047 0.000 0.981 80 T CA -0.389 61.721 62.100 0.017 0.000 0.956 80 T CB 0.708 69.588 68.868 0.021 0.000 0.936 80 T HN 0.446 nan 8.240 nan 0.000 0.463 81 S N 2.493 118.247 115.700 0.091 0.000 2.472 81 S HA 0.603 5.073 4.470 0.000 0.000 0.303 81 S C 0.096 174.883 174.600 0.312 0.000 1.099 81 S CA -0.776 57.520 58.200 0.161 0.000 1.077 81 S CB 1.410 64.667 63.200 0.096 0.000 1.031 81 S HN 0.617 nan 8.310 nan 0.000 0.487 82 T N 4.285 119.017 114.554 0.296 0.000 2.770 82 T HA 0.685 5.035 4.350 0.000 0.000 0.283 82 T C -0.792 174.140 174.700 0.388 0.000 0.988 82 T CA -0.421 61.838 62.100 0.266 0.000 0.957 82 T CB -0.032 68.917 68.868 0.136 0.000 0.930 82 T HN 0.496 nan 8.240 nan 0.000 0.443 83 F N 1.481 121.477 119.950 0.077 0.000 2.662 83 F HA 0.800 5.327 4.527 0.000 0.000 0.312 83 F C -1.695 174.142 175.800 0.062 0.000 1.113 83 F CA -2.125 55.929 58.000 0.091 0.000 0.951 83 F CB 0.783 39.856 39.000 0.122 0.000 1.344 83 F HN 0.313 nan 8.300 nan 0.000 0.462 84 L N 2.976 124.281 121.223 0.137 0.000 2.260 84 L HA 0.568 4.908 4.340 0.000 0.000 0.289 84 L C 0.854 177.798 176.870 0.124 0.000 1.057 84 L CA 0.092 54.922 54.840 -0.018 0.000 0.811 84 L CB 0.924 42.880 42.059 -0.172 0.000 1.184 84 L HN 0.869 nan 8.230 nan 0.000 0.429 85 R N 3.758 124.267 120.500 0.014 0.000 2.051 85 R HA 0.283 4.623 4.340 0.000 0.000 0.218 85 R C -0.169 176.198 176.300 0.113 0.000 1.188 85 R CA 1.221 57.401 56.100 0.132 0.000 0.992 85 R CB 0.381 30.712 30.300 0.051 0.000 0.883 85 R HN 0.605 nan 8.270 nan 0.000 0.444 86 K N 0.439 120.865 120.400 0.044 0.000 3.050 86 K HA 0.241 4.561 4.320 0.000 0.000 0.185 86 K C -1.090 175.513 176.600 0.005 0.000 1.147 86 K CA -0.159 56.153 56.287 0.042 0.000 0.916 86 K CB 0.963 33.490 32.500 0.045 0.000 1.119 86 K HN 0.231 nan 8.250 nan 0.000 0.605 87 N N 1.793 120.483 118.700 -0.016 0.000 2.741 87 N HA -0.242 4.498 4.740 0.000 0.000 0.250 87 N C -0.907 174.570 175.510 -0.054 0.000 1.115 87 N CA 1.199 54.223 53.050 -0.043 0.000 0.724 87 N CB -0.568 37.906 38.487 -0.021 0.000 1.090 87 N HN 0.648 nan 8.380 nan 0.000 0.558 88 Q N -0.282 119.477 119.800 -0.069 0.000 2.345 88 Q HA 0.481 4.821 4.340 0.000 0.000 0.275 88 Q C -1.250 174.669 176.000 -0.135 0.000 1.063 88 Q CA -0.745 55.007 55.803 -0.085 0.000 0.819 88 Q CB 1.456 30.151 28.738 -0.071 0.000 1.356 88 Q HN 0.315 nan 8.270 nan 0.000 0.418 89 c N 3.319 121.839 118.600 -0.132 0.000 2.373 89 c HA 0.417 4.987 4.570 0.000 0.000 0.354 89 c C 0.092 174.037 174.090 -0.241 0.000 1.249 89 c CA -0.246 55.981 56.329 -0.169 0.000 1.784 89 c CB -0.587 41.864 42.510 -0.098 0.000 2.408 89 c HN 0.723 nan 8.230 nan 0.000 0.542 90 E N 0.814 120.731 120.200 -0.471 0.000 2.281 90 E HA 0.581 4.931 4.350 0.000 0.000 0.262 90 E C -0.630 175.701 176.600 -0.448 0.000 0.933 90 E CA -0.412 55.658 56.400 -0.550 0.000 0.809 90 E CB 2.002 31.184 29.700 -0.863 0.000 1.242 90 E HN 0.569 nan 8.360 nan 0.000 0.418 91 T N 1.578 116.049 114.554 -0.138 0.000 2.881 91 T HA 0.373 4.723 4.350 0.000 0.000 0.290 91 T C -1.087 173.744 174.700 0.218 0.000 1.000 91 T CA -0.656 61.502 62.100 0.097 0.000 0.978 91 T CB 1.249 70.149 68.868 0.055 0.000 0.997 91 T HN 0.251 nan 8.240 nan 0.000 0.443 92 K N 3.058 123.662 120.400 0.340 0.000 2.435 92 K HA 0.734 5.054 4.320 0.000 0.000 0.251 92 K C -1.392 175.282 176.600 0.124 0.000 0.954 92 K CA -0.839 55.594 56.287 0.243 0.000 0.820 92 K CB 1.594 34.264 32.500 0.283 0.000 1.292 92 K HN 0.504 nan 8.250 nan 0.000 0.436 93 I N 4.206 124.824 120.570 0.080 0.000 2.406 93 I HA 0.339 4.509 4.170 0.000 0.000 0.290 93 I C -0.631 175.496 176.117 0.017 0.000 0.999 93 I CA -0.720 60.601 61.300 0.035 0.000 1.124 93 I CB 1.810 39.832 38.000 0.036 0.000 1.289 93 I HN 0.493 nan 8.210 nan 0.000 0.441 94 M N 6.127 125.701 119.600 -0.044 0.000 2.383 94 M HA 0.506 4.986 4.480 0.000 0.000 0.325 94 M C -0.976 175.283 176.300 -0.070 0.000 1.092 94 M CA -0.892 54.362 55.300 -0.077 0.000 0.961 94 M CB 2.679 35.093 32.600 -0.311 0.000 1.672 94 M HN 0.168 nan 8.290 nan 0.000 0.438 95 V N 4.689 124.615 119.914 0.019 0.000 2.357 95 V HA 0.387 4.507 4.120 0.000 0.000 0.284 95 V C -0.312 175.799 176.094 0.028 0.000 1.018 95 V CA -0.578 61.726 62.300 0.007 0.000 0.841 95 V CB 1.352 33.199 31.823 0.040 0.000 0.991 95 V HN 0.697 nan 8.190 nan 0.000 0.437 96 L N 4.928 126.098 121.223 -0.088 0.000 2.268 96 L HA 0.428 4.768 4.340 0.000 0.000 0.289 96 L C 0.163 177.066 176.870 0.055 0.000 1.064 96 L CA -0.309 54.477 54.840 -0.091 0.000 0.824 96 L CB 1.034 42.799 42.059 -0.489 0.000 1.202 96 L HN 0.609 nan 8.230 nan 0.000 0.433 97 Q N 5.198 125.093 119.800 0.159 0.000 2.288 97 Q HA 0.278 4.618 4.340 0.000 0.000 0.254 97 Q C -2.264 173.895 176.000 0.265 0.000 0.932 97 Q CA -1.381 54.524 55.803 0.171 0.000 0.902 97 Q CB 1.099 29.901 28.738 0.106 0.000 1.203 97 Q HN 0.247 nan 8.270 nan 0.000 0.415 98 P HA 0.007 nan 4.420 nan 0.000 0.266 98 P C -1.209 176.110 177.300 0.032 0.000 1.195 98 P CA 0.224 63.384 63.100 0.101 0.000 0.768 98 P CB 0.688 32.422 31.700 0.058 0.000 0.838 99 A N 2.768 125.559 122.820 -0.048 0.000 2.985 99 A HA 0.549 4.869 4.320 0.000 0.000 0.303 99 A C 1.317 178.872 177.584 -0.049 0.000 1.048 99 A CA 0.195 52.222 52.037 -0.017 0.000 1.016 99 A CB -1.066 17.948 19.000 0.024 0.000 1.118 99 A HN 0.712 nan 8.150 nan 0.000 0.529 100 G N -1.221 107.547 108.800 -0.054 0.000 2.184 100 G HA2 0.163 4.123 3.960 0.000 0.000 0.264 100 G HA3 0.163 4.123 3.960 0.000 0.000 0.264 100 G C 0.383 175.228 174.900 -0.091 0.000 0.975 100 G CA 0.482 45.542 45.100 -0.066 0.000 0.642 100 G HN 2.206 nan 8.290 nan 0.000 0.536 101 A N -0.750 122.008 122.820 -0.103 0.000 2.566 101 A HA 0.765 5.085 4.320 0.000 0.000 0.297 101 A C -3.060 174.506 177.584 -0.030 0.000 1.059 101 A CA -0.880 51.103 52.037 -0.090 0.000 0.691 101 A CB 1.248 20.120 19.000 -0.213 0.000 1.282 101 A HN 0.109 nan 8.150 nan 0.000 0.401 102 P HA 0.327 nan 4.420 nan 0.000 0.261 102 P C 1.052 178.317 177.300 -0.058 0.000 1.183 102 P CA 2.225 65.296 63.100 -0.049 0.000 0.761 102 P CB 0.586 32.282 31.700 -0.007 0.000 0.785 103 G N 1.631 110.260 108.800 -0.284 0.000 2.157 103 G HA2 -0.181 3.779 3.960 0.000 0.000 0.248 103 G HA3 -0.181 3.779 3.960 0.000 0.000 0.248 103 G C -0.040 174.449 174.900 -0.686 0.000 0.979 103 G CA -0.417 44.448 45.100 -0.392 0.000 0.650 103 G HN 0.694 nan 8.290 nan 0.000 0.529 104 H N -0.942 117.756 119.070 -0.620 0.000 2.547 104 H HA 0.625 5.182 4.556 0.000 0.000 0.342 104 H C -0.737 174.196 175.328 -0.659 0.000 1.048 104 H CA -0.330 55.460 56.048 -0.429 0.000 1.204 104 H CB 1.414 31.046 29.762 -0.218 0.000 1.493 104 H HN 0.277 nan 8.280 nan 0.000 0.511 105 Y N 0.087 120.422 120.300 0.058 0.000 2.638 105 Y HA 0.347 4.897 4.550 0.000 0.000 0.339 105 Y C 0.410 176.349 175.900 0.064 0.000 1.084 105 Y CA -0.942 57.184 58.100 0.043 0.000 1.068 105 Y CB 2.014 40.474 38.460 0.001 0.000 1.294 105 Y HN 0.505 nan 8.280 nan 0.000 0.480 106 T N -1.449 113.252 114.554 0.246 0.000 2.863 106 T HA 0.611 4.961 4.350 0.000 0.000 0.285 106 T C -1.829 172.987 174.700 0.193 0.000 1.009 106 T CA -0.778 61.424 62.100 0.169 0.000 0.989 106 T CB 1.806 70.732 68.868 0.097 0.000 1.004 106 T HN 0.588 nan 8.240 nan 0.000 0.455 107 Y N 1.784 122.086 120.300 0.004 0.000 2.386 107 Y HA 0.630 5.180 4.550 -0.000 0.000 0.334 107 Y C -0.441 175.363 175.900 -0.159 0.000 1.002 107 Y CA -1.165 56.884 58.100 -0.085 0.000 1.068 107 Y CB 2.045 40.426 38.460 -0.131 0.000 1.203 107 Y HN 0.935 nan 8.280 nan 0.000 0.443 108 S N 4.190 119.446 115.700 -0.740 0.000 2.513 108 S HA 0.392 4.862 4.470 0.000 0.000 0.276 108 S C -0.298 173.614 174.600 -1.147 0.000 1.254 108 S CA -0.258 57.510 58.200 -0.720 0.000 1.053 108 S CB 0.558 63.574 63.200 -0.306 0.000 0.958 108 S HN 0.755 nan 8.310 nan 0.000 0.491 109 S N 5.636 120.870 115.700 -0.777 0.000 2.252 109 S HA 0.464 4.934 4.470 0.000 0.000 0.180 109 S C -1.894 172.618 174.600 -0.146 0.000 1.534 109 S CA -1.630 56.267 58.200 -0.505 0.000 1.141 109 S CB 0.366 63.320 63.200 -0.410 0.000 1.122 109 S HN 0.620 nan 8.310 nan 0.000 0.475 110 P HA -0.168 nan 4.420 nan 0.000 0.216 110 P C 0.625 177.926 177.300 0.002 0.000 1.154 110 P CA 1.500 64.586 63.100 -0.024 0.000 0.865 110 P CB 0.087 31.776 31.700 -0.018 0.000 0.789 111 H N -1.197 117.832 119.070 -0.069 0.000 2.419 111 H HA -0.116 4.440 4.556 -0.000 0.000 0.297 111 H C 2.334 177.635 175.328 -0.046 0.000 1.044 111 H CA 2.098 58.117 56.048 -0.048 0.000 1.178 111 H CB -1.329 28.393 29.762 -0.067 0.000 1.407 111 H HN 0.023 nan 8.280 nan 0.000 0.574 112 S N -0.199 115.560 115.700 0.097 0.000 2.392 112 S HA -0.169 4.301 4.470 0.000 0.000 0.232 112 S C 1.535 176.163 174.600 0.047 0.000 1.041 112 S CA 1.826 60.051 58.200 0.042 0.000 1.026 112 S CB -0.962 62.251 63.200 0.021 0.000 0.845 112 S HN 0.991 nan 8.310 nan 0.000 0.465 113 G N 0.213 109.032 108.800 0.031 0.000 2.325 113 G HA2 -0.116 3.845 3.960 0.000 0.000 0.248 113 G HA3 -0.116 3.845 3.960 0.000 0.000 0.248 113 G C -0.078 174.844 174.900 0.037 0.000 1.108 113 G CA 0.453 45.564 45.100 0.017 0.000 0.881 113 G HN 1.659 nan 8.290 nan 0.000 0.494 114 S N -1.184 114.542 115.700 0.044 0.000 2.596 114 S HA 0.843 5.313 4.470 0.000 0.000 0.270 114 S C -0.632 174.002 174.600 0.056 0.000 1.155 114 S CA -1.259 57.002 58.200 0.102 0.000 0.827 114 S CB 2.453 65.802 63.200 0.248 0.000 1.130 114 S HN 0.571 nan 8.310 nan 0.000 0.467 115 I N 1.611 122.235 120.570 0.091 0.000 2.607 115 I HA 0.487 4.657 4.170 0.000 0.000 0.305 115 I C 0.025 176.308 176.117 0.276 0.000 0.995 115 I CA -0.384 60.935 61.300 0.032 0.000 1.148 115 I CB 1.477 39.469 38.000 -0.012 0.000 1.323 115 I HN 0.843 nan 8.210 nan 0.000 0.461 116 H N 2.368 121.403 119.070 -0.059 0.000 2.747 116 H HA 0.446 5.002 4.556 -0.000 0.000 0.371 116 H C -0.723 174.605 175.328 0.001 0.000 1.161 116 H CA -0.855 55.170 56.048 -0.037 0.000 1.167 116 H CB 2.183 32.002 29.762 0.097 0.000 1.732 116 H HN 0.392 nan 8.280 nan 0.000 0.544 117 S N 2.108 117.857 115.700 0.082 0.000 2.520 117 S HA 0.246 4.716 4.470 0.000 0.000 0.324 117 S C -0.260 174.391 174.600 0.084 0.000 1.069 117 S CA -0.680 57.571 58.200 0.084 0.000 1.121 117 S CB 0.764 63.996 63.200 0.053 0.000 0.971 117 S HN 0.239 nan 8.310 nan 0.000 0.463 118 V N 3.912 123.911 119.914 0.141 0.000 2.427 118 V HA 0.704 4.824 4.120 0.000 0.000 0.286 118 V C 0.175 176.332 176.094 0.105 0.000 1.034 118 V CA -0.534 61.844 62.300 0.129 0.000 0.893 118 V CB 1.532 33.450 31.823 0.159 0.000 0.982 118 V HN 0.914 nan 8.190 nan 0.000 0.452 119 S N 3.193 118.934 115.700 0.069 0.000 2.548 119 S HA 0.710 5.180 4.470 0.000 0.000 0.286 119 S C -0.969 173.582 174.600 -0.081 0.000 1.098 119 S CA -0.830 57.294 58.200 -0.127 0.000 0.930 119 S CB 1.867 65.019 63.200 -0.081 0.000 1.070 119 S HN 0.340 nan 8.310 nan 0.000 0.480 120 V N 3.618 123.405 119.914 -0.213 0.000 2.353 120 V HA 0.147 4.267 4.120 0.000 0.000 0.264 120 V C 1.193 177.205 176.094 -0.137 0.000 1.049 120 V CA -0.310 61.893 62.300 -0.162 0.000 0.896 120 V CB 0.522 32.198 31.823 -0.245 0.000 1.025 120 V HN 0.896 nan 8.190 nan 0.000 0.475 121 V N 3.611 123.450 119.914 -0.125 0.000 2.270 121 V HA -0.021 4.099 4.120 0.000 0.000 0.245 121 V C 0.879 176.901 176.094 -0.120 0.000 1.043 121 V CA 1.581 63.769 62.300 -0.187 0.000 1.014 121 V CB -0.164 31.343 31.823 -0.526 0.000 0.645 121 V HN 0.944 nan 8.190 nan 0.000 0.447 122 E N -1.784 118.377 120.200 -0.065 0.000 2.390 122 E HA 0.624 4.975 4.350 0.000 0.000 0.280 122 E C -1.474 175.192 176.600 0.110 0.000 0.992 122 E CA -0.036 56.392 56.400 0.046 0.000 0.790 122 E CB 2.296 32.057 29.700 0.103 0.000 1.248 122 E HN 0.268 nan 8.360 nan 0.000 0.447 123 A N 2.895 125.740 122.820 0.042 0.000 2.590 123 A HA 0.469 4.789 4.320 0.000 0.000 0.294 123 A C -1.963 175.495 177.584 -0.211 0.000 1.046 123 A CA -0.766 51.200 52.037 -0.120 0.000 0.684 123 A CB 1.757 20.853 19.000 0.160 0.000 1.279 123 A HN 0.424 nan 8.150 nan 0.000 0.415 124 N N 1.145 119.521 118.700 -0.539 0.000 2.531 124 N HA 0.278 5.018 4.740 0.000 0.000 0.268 124 N C 0.352 175.660 175.510 -0.336 0.000 1.023 124 N CA -0.524 52.236 53.050 -0.483 0.000 0.896 124 N CB 0.890 39.064 38.487 -0.522 0.000 1.233 124 N HN 0.702 nan 8.380 nan 0.000 0.512 125 Y N 1.259 121.382 120.300 -0.295 0.000 2.538 125 Y HA 0.036 4.586 4.550 0.000 0.000 0.287 125 Y C 0.624 176.357 175.900 -0.277 0.000 1.157 125 Y CA 0.728 58.567 58.100 -0.435 0.000 1.338 125 Y CB -0.156 37.728 38.460 -0.959 0.000 0.970 125 Y HN 0.308 nan 8.280 nan 0.000 0.564 126 D N -0.165 120.078 120.400 -0.261 0.000 2.349 126 D HA 0.043 4.683 4.640 0.000 0.000 0.214 126 D C 1.111 177.331 176.300 -0.133 0.000 1.063 126 D CA 0.506 54.404 54.000 -0.170 0.000 0.847 126 D CB 0.384 41.092 40.800 -0.154 0.000 0.933 126 D HN 0.677 nan 8.370 nan 0.000 0.513 127 E N -1.148 119.013 120.200 -0.066 0.000 2.879 127 E HA 0.088 4.438 4.350 0.000 0.000 0.206 127 E C -0.266 176.569 176.600 0.393 0.000 0.969 127 E CA -0.020 56.451 56.400 0.119 0.000 1.496 127 E CB 1.457 31.268 29.700 0.186 0.000 1.454 127 E HN 0.155 nan 8.360 nan 0.000 0.750 128 Y N -0.831 119.719 120.300 0.417 0.000 2.713 128 Y HA 0.760 5.310 4.550 0.000 0.000 0.335 128 Y C -1.893 174.263 175.900 0.427 0.000 1.222 128 Y CA -1.569 56.849 58.100 0.530 0.000 1.061 128 Y CB 1.092 39.719 38.460 0.279 0.000 1.314 128 Y HN -0.096 nan 8.280 nan 0.000 0.453 129 A N 2.074 125.132 122.820 0.397 0.000 2.429 129 A HA 0.640 4.960 4.320 0.000 0.000 0.289 129 A C -2.490 175.236 177.584 0.237 0.000 1.043 129 A CA -0.521 51.600 52.037 0.140 0.000 0.722 129 A CB 1.379 20.206 19.000 -0.288 0.000 1.243 129 A HN 0.894 nan 8.150 nan 0.000 0.415 130 L N 3.773 125.127 121.223 0.218 0.000 2.262 130 L HA 0.634 4.974 4.340 0.000 0.000 0.288 130 L C -0.931 175.966 176.870 0.044 0.000 1.035 130 L CA -0.155 54.770 54.840 0.142 0.000 0.820 130 L CB 0.497 42.594 42.059 0.064 0.000 1.204 130 L HN 0.630 nan 8.230 nan 0.000 0.424 131 L N 4.666 125.960 121.223 0.118 0.000 2.331 131 L HA 0.513 4.853 4.340 0.000 0.000 0.275 131 L C -0.952 176.078 176.870 0.266 0.000 1.022 131 L CA -0.688 54.229 54.840 0.128 0.000 0.812 131 L CB 1.740 43.871 42.059 0.121 0.000 1.257 131 L HN 0.488 nan 8.230 nan 0.000 0.435 132 F N 1.615 121.632 119.950 0.113 0.000 2.493 132 F HA 0.552 5.079 4.527 0.000 0.000 0.329 132 F C -0.242 175.633 175.800 0.125 0.000 1.126 132 F CA -0.351 57.772 58.000 0.205 0.000 0.937 132 F CB 1.957 41.141 39.000 0.307 0.000 1.146 132 F HN 0.342 nan 8.300 nan 0.000 0.442 133 S N 6.579 121.881 115.700 -0.663 0.000 2.532 133 S HA 0.718 5.188 4.470 0.000 0.000 0.299 133 S C -1.232 172.842 174.600 -0.876 0.000 1.105 133 S CA -0.795 57.100 58.200 -0.507 0.000 1.018 133 S CB 0.850 63.978 63.200 -0.120 0.000 1.021 133 S HN 0.841 nan 8.310 nan 0.000 0.483 134 R N 2.594 122.699 120.500 -0.658 0.000 2.621 134 R HA 0.794 5.134 4.340 0.000 0.000 0.292 134 R C -0.099 175.774 176.300 -0.711 0.000 0.969 134 R CA -1.013 54.686 56.100 -0.669 0.000 0.887 134 R CB 1.362 31.468 30.300 -0.324 0.000 1.180 134 R HN 0.613 nan 8.270 nan 0.000 0.450 135 G N -0.319 107.756 108.800 -1.208 0.000 2.733 135 G HA2 0.606 4.566 3.960 0.000 0.000 0.288 135 G HA3 0.606 4.566 3.960 0.000 0.000 0.288 135 G C -1.400 173.091 174.900 -0.681 0.000 1.373 135 G CA -0.753 43.686 45.100 -1.102 0.000 0.895 135 G HN 0.505 nan 8.290 nan 0.000 0.479 136 T N -0.650 113.732 114.554 -0.286 0.000 4.111 136 T HA 0.245 4.595 4.350 0.000 0.000 0.346 136 T C 0.494 175.194 174.700 -0.000 0.000 0.893 136 T CA -0.512 61.527 62.100 -0.102 0.000 1.011 136 T CB 0.921 69.732 68.868 -0.094 0.000 1.094 136 T HN 0.442 nan 8.240 nan 0.000 0.467 137 K N 2.278 122.718 120.400 0.067 0.000 2.362 137 K HA 0.315 4.635 4.320 0.000 0.000 0.200 137 K C 1.046 177.668 176.600 0.037 0.000 1.046 137 K CA 0.952 57.280 56.287 0.068 0.000 0.952 137 K CB 0.071 32.625 32.500 0.090 0.000 0.753 137 K HN 0.849 nan 8.250 nan 0.000 0.466 138 G N -0.170 108.645 108.800 0.025 0.000 2.313 138 G HA2 0.076 4.036 3.960 0.000 0.000 0.296 138 G HA3 0.076 4.036 3.960 0.000 0.000 0.296 138 G C -3.125 171.781 174.900 0.010 0.000 1.356 138 G CA -1.174 43.935 45.100 0.015 0.000 0.833 138 G HN -0.291 nan 8.290 nan 0.000 0.552 139 P HA 0.321 nan 4.420 nan 0.000 0.257 139 P C 0.942 178.247 177.300 0.009 0.000 1.269 139 P CA 2.064 65.167 63.100 0.004 0.000 1.122 139 P CB 0.248 31.951 31.700 0.003 0.000 1.285 140 G N 2.929 111.735 108.800 0.010 0.000 2.255 140 G HA2 -0.210 3.750 3.960 0.000 0.000 0.196 140 G HA3 -0.210 3.750 3.960 0.000 0.000 0.196 140 G C 0.522 175.438 174.900 0.028 0.000 0.998 140 G CA -0.450 44.659 45.100 0.016 0.000 0.656 140 G HN 0.497 nan 8.290 nan 0.000 0.490 141 Q N 1.697 121.517 119.800 0.033 0.000 2.286 141 Q HA 0.204 4.544 4.340 0.000 0.000 0.281 141 Q C -0.804 175.239 176.000 0.073 0.000 0.897 141 Q CA -0.266 55.572 55.803 0.059 0.000 1.023 141 Q CB 0.363 29.137 28.738 0.062 0.000 1.151 141 Q HN 0.569 nan 8.270 nan 0.000 0.445 142 D N 1.544 121.967 120.400 0.038 0.000 2.308 142 D HA 0.203 4.843 4.640 0.000 0.000 0.251 142 D C -0.162 176.167 176.300 0.047 0.000 1.127 142 D CA -0.081 53.910 54.000 -0.016 0.000 0.876 142 D CB 0.682 41.458 40.800 -0.040 0.000 1.176 142 D HN 0.101 nan 8.370 nan 0.000 0.446 143 F N -0.496 119.407 119.950 -0.078 0.000 2.563 143 F HA 0.660 5.187 4.527 0.001 0.000 0.316 143 F C -0.676 175.031 175.800 -0.154 0.000 1.076 143 F CA -1.270 56.675 58.000 -0.093 0.000 0.921 143 F CB 1.531 40.477 39.000 -0.091 0.000 1.209 143 F HN 0.043 nan 8.300 nan 0.000 0.462 144 R N 3.569 124.126 120.500 0.095 0.000 2.750 144 R HA 0.733 5.073 4.340 0.000 0.000 0.281 144 R C -1.465 174.828 176.300 -0.012 0.000 0.972 144 R CA -1.114 54.922 56.100 -0.107 0.000 0.912 144 R CB 2.501 32.801 30.300 -0.000 0.000 1.187 144 R HN 0.969 nan 8.270 nan 0.000 0.464 145 M N 1.601 121.091 119.600 -0.184 0.000 2.271 145 M HA 0.539 5.019 4.480 0.000 0.000 0.285 145 M C -1.779 174.490 176.300 -0.051 0.000 1.059 145 M CA -0.416 54.830 55.300 -0.090 0.000 0.940 145 M CB 2.198 34.808 32.600 0.017 0.000 1.636 145 M HN 0.809 nan 8.290 nan 0.000 0.460 146 A N 3.235 126.090 122.820 0.058 0.000 2.292 146 A HA 0.835 5.155 4.320 0.000 0.000 0.319 146 A C -0.746 177.053 177.584 0.359 0.000 1.206 146 A CA -0.402 51.810 52.037 0.292 0.000 0.835 146 A CB 0.866 19.993 19.000 0.212 0.000 1.164 146 A HN 0.758 nan 8.150 nan 0.000 0.505 147 T N 2.472 117.227 114.554 0.335 0.000 2.848 147 T HA 0.513 4.863 4.350 0.000 0.000 0.285 147 T C -0.980 173.729 174.700 0.014 0.000 0.995 147 T CA -0.284 61.874 62.100 0.096 0.000 0.970 147 T CB 1.247 70.062 68.868 -0.089 0.000 0.976 147 T HN 0.590 nan 8.240 nan 0.000 0.441 148 L N 3.921 124.943 121.223 -0.334 0.000 2.316 148 L HA 0.598 4.938 4.340 0.000 0.000 0.280 148 L C -1.665 175.055 176.870 -0.250 0.000 1.006 148 L CA -0.590 54.073 54.840 -0.295 0.000 0.836 148 L CB 0.283 41.946 42.059 -0.660 0.000 1.221 148 L HN 0.578 nan 8.230 nan 0.000 0.418 149 Y N 2.709 123.031 120.300 0.037 0.000 2.352 149 Y HA 0.690 5.240 4.550 0.000 0.000 0.326 149 Y C 0.519 176.654 175.900 0.391 0.000 1.166 149 Y CA -0.033 58.147 58.100 0.134 0.000 1.182 149 Y CB 2.105 40.490 38.460 -0.124 0.000 1.216 149 Y HN 0.639 nan 8.280 nan 0.000 0.474 150 S N 1.847 117.987 115.700 0.732 0.000 2.541 150 S HA 0.425 4.895 4.470 0.000 0.000 0.280 150 S C 0.506 175.463 174.600 0.596 0.000 1.112 150 S CA -0.851 57.736 58.200 0.646 0.000 0.925 150 S CB 1.112 64.543 63.200 0.386 0.000 1.067 150 S HN 0.701 nan 8.310 nan 0.000 0.479 151 R N 1.312 121.974 120.500 0.271 0.000 2.189 151 R HA 0.047 4.387 4.340 0.000 0.000 0.218 151 R C 0.989 177.415 176.300 0.210 0.000 1.074 151 R CA 1.008 57.074 56.100 -0.057 0.000 0.991 151 R CB -0.788 29.355 30.300 -0.262 0.000 0.883 151 R HN 0.840 nan 8.270 nan 0.000 0.457 152 T N -3.507 111.194 114.554 0.245 0.000 2.942 152 T HA 0.290 4.640 4.350 0.000 0.000 0.289 152 T C 0.807 175.523 174.700 0.026 0.000 1.044 152 T CA -0.811 61.373 62.100 0.141 0.000 1.023 152 T CB 2.189 71.089 68.868 0.054 0.000 1.123 152 T HN -0.047 nan 8.240 nan 0.000 0.512 153 Q N 0.123 119.761 119.800 -0.271 0.000 2.435 153 Q HA 0.101 4.441 4.340 0.000 0.000 0.207 153 Q C 0.178 176.106 176.000 -0.119 0.000 0.956 153 Q CA 0.600 56.193 55.803 -0.351 0.000 0.917 153 Q CB 0.151 28.596 28.738 -0.488 0.000 0.997 153 Q HN 0.660 nan 8.270 nan 0.000 0.497 154 T N 0.971 115.485 114.554 -0.067 0.000 2.875 154 T HA 0.429 4.779 4.350 0.000 0.000 0.284 154 T C -0.854 173.840 174.700 -0.010 0.000 0.995 154 T CA -0.452 61.625 62.100 -0.038 0.000 1.060 154 T CB 1.286 70.133 68.868 -0.035 0.000 0.967 154 T HN -0.081 nan 8.240 nan 0.000 0.476 155 L N 3.108 124.312 121.223 -0.031 0.000 2.356 155 L HA 0.445 4.785 4.340 0.000 0.000 0.277 155 L C -0.197 176.625 176.870 -0.080 0.000 0.996 155 L CA -0.488 54.327 54.840 -0.041 0.000 0.822 155 L CB 1.370 43.391 42.059 -0.065 0.000 1.256 155 L HN 0.500 nan 8.230 nan 0.000 0.413 156 K N 2.949 123.314 120.400 -0.058 0.000 2.298 156 K HA 0.109 4.430 4.320 0.000 0.000 0.280 156 K C 0.273 176.812 176.600 -0.102 0.000 1.032 156 K CA -0.325 55.923 56.287 -0.065 0.000 0.958 156 K CB 0.869 33.349 32.500 -0.033 0.000 0.978 156 K HN 0.545 nan 8.250 nan 0.000 0.472 157 D N 2.314 122.650 120.400 -0.106 0.000 2.149 157 D HA -0.245 4.395 4.640 0.000 0.000 0.194 157 D C 1.523 177.773 176.300 -0.083 0.000 1.001 157 D CA 1.664 55.592 54.000 -0.120 0.000 0.849 157 D CB 0.172 40.920 40.800 -0.085 0.000 0.939 157 D HN 0.651 nan 8.370 nan 0.000 0.449 158 E N 0.031 120.198 120.200 -0.055 0.000 2.204 158 E HA -0.177 4.173 4.350 0.000 0.000 0.195 158 E C 1.893 178.464 176.600 -0.048 0.000 0.990 158 E CA 0.604 56.983 56.400 -0.036 0.000 0.821 158 E CB -0.272 29.412 29.700 -0.025 0.000 0.750 158 E HN 0.264 nan 8.360 nan 0.000 0.477 159 L N 1.346 122.521 121.223 -0.080 0.000 2.131 159 L HA -0.015 4.325 4.340 0.000 0.000 0.206 159 L C 2.146 179.020 176.870 0.007 0.000 1.087 159 L CA 1.553 56.326 54.840 -0.112 0.000 0.767 159 L CB -0.158 41.817 42.059 -0.140 0.000 0.917 159 L HN -0.079 nan 8.230 nan 0.000 0.441 160 K N -0.536 119.837 120.400 -0.045 0.000 2.057 160 K HA -0.171 4.149 4.320 0.000 0.000 0.207 160 K C 1.905 178.663 176.600 0.264 0.000 1.049 160 K CA 1.635 57.920 56.287 -0.004 0.000 0.931 160 K CB -0.072 32.078 32.500 -0.583 0.000 0.714 160 K HN 0.412 nan 8.250 nan 0.000 0.440 161 E N 0.863 121.130 120.200 0.111 0.000 2.077 161 E HA -0.188 4.162 4.350 0.000 0.000 0.193 161 E C 2.017 178.706 176.600 0.149 0.000 0.989 161 E CA 1.006 57.480 56.400 0.123 0.000 0.800 161 E CB 0.050 29.782 29.700 0.054 0.000 0.746 161 E HN 0.186 nan 8.360 nan 0.000 0.452 162 K N 0.441 120.916 120.400 0.125 0.000 2.063 162 K HA -0.199 4.121 4.320 0.000 0.000 0.208 162 K C 2.036 178.776 176.600 0.233 0.000 1.048 162 K CA 1.188 57.550 56.287 0.125 0.000 0.928 162 K CB -0.186 32.334 32.500 0.033 0.000 0.713 162 K HN 0.046 nan 8.250 nan 0.000 0.442 163 F N 1.904 121.940 119.950 0.143 0.000 2.102 163 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 163 F C 2.164 178.079 175.800 0.192 0.000 1.105 163 F CA 1.973 60.093 58.000 0.199 0.000 1.239 163 F CB -0.741 38.402 39.000 0.239 0.000 0.991 163 F HN 0.012 nan 8.300 nan 0.000 0.474 164 T N -0.574 114.102 114.554 0.204 0.000 2.746 164 T HA -0.181 4.169 4.350 0.000 0.000 0.267 164 T C 1.894 176.584 174.700 -0.017 0.000 1.039 164 T CA 2.030 64.154 62.100 0.041 0.000 1.142 164 T CB -0.659 68.318 68.868 0.181 0.000 0.866 164 T HN 0.303 nan 8.240 nan 0.000 0.444 165 T N 1.844 116.432 114.554 0.057 0.000 2.674 165 T HA -0.062 4.288 4.350 0.000 0.000 0.265 165 T C 1.558 176.272 174.700 0.022 0.000 1.039 165 T CA 1.151 63.276 62.100 0.041 0.000 1.150 165 T CB -0.555 68.358 68.868 0.076 0.000 0.864 165 T HN 0.366 nan 8.240 nan 0.000 0.427 166 F N 2.128 122.031 119.950 -0.079 0.000 2.171 166 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 166 F C 2.495 178.197 175.800 -0.163 0.000 1.090 166 F CA 1.104 59.043 58.000 -0.102 0.000 1.293 166 F CB -0.606 38.357 39.000 -0.061 0.000 1.013 166 F HN 0.038 nan 8.300 nan 0.000 0.486 167 S N 0.301 115.788 115.700 -0.355 0.000 2.368 167 S HA -0.186 4.284 4.470 0.000 0.000 0.225 167 S C 1.918 176.314 174.600 -0.339 0.000 1.030 167 S CA 1.496 59.417 58.200 -0.465 0.000 0.999 167 S CB -0.283 62.599 63.200 -0.530 0.000 0.844 167 S HN 0.408 nan 8.310 nan 0.000 0.459 168 K N 1.395 121.657 120.400 -0.231 0.000 2.097 168 K HA 0.107 4.427 4.320 0.000 0.000 0.205 168 K C 2.142 178.636 176.600 -0.176 0.000 1.050 168 K CA 0.993 57.185 56.287 -0.158 0.000 0.938 168 K CB -0.252 32.193 32.500 -0.092 0.000 0.718 168 K HN 0.310 nan 8.250 nan 0.000 0.442 169 A N 0.996 123.688 122.820 -0.215 0.000 2.259 169 A HA -0.118 4.202 4.320 0.000 0.000 0.212 169 A C 1.422 178.832 177.584 -0.291 0.000 1.178 169 A CA 1.124 53.034 52.037 -0.211 0.000 0.734 169 A CB -0.002 18.892 19.000 -0.177 0.000 0.774 169 A HN 0.172 nan 8.150 nan 0.000 0.481 170 Q N -1.498 118.090 119.800 -0.353 0.000 2.179 170 Q HA 0.241 4.581 4.340 0.000 0.000 0.213 170 Q C 0.820 176.722 176.000 -0.164 0.000 0.833 170 Q CA 0.555 56.170 55.803 -0.314 0.000 0.990 170 Q CB 0.396 28.879 28.738 -0.426 0.000 1.132 170 Q HN 0.919 nan 8.270 nan 0.000 0.493 171 G N 1.256 109.972 108.800 -0.140 0.000 2.182 171 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 171 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 171 G C -0.177 174.679 174.900 -0.072 0.000 1.042 171 G CA -0.015 45.034 45.100 -0.085 0.000 0.775 171 G HN 0.258 nan 8.290 nan 0.000 0.501 172 L N 1.301 122.462 121.223 -0.103 0.000 2.322 172 L HA 0.635 4.975 4.340 0.000 0.000 0.281 172 L C 1.152 177.980 176.870 -0.070 0.000 1.014 172 L CA -0.488 54.301 54.840 -0.085 0.000 0.815 172 L CB 1.798 43.776 42.059 -0.136 0.000 1.247 172 L HN 0.360 nan 8.230 nan 0.000 0.421 173 T N -2.321 112.213 114.554 -0.033 0.000 2.881 173 T HA 0.217 4.567 4.350 0.000 0.000 0.278 173 T C 0.887 175.580 174.700 -0.011 0.000 0.982 173 T CA -0.768 61.320 62.100 -0.020 0.000 0.989 173 T CB 1.497 70.362 68.868 -0.005 0.000 1.058 173 T HN 0.599 nan 8.240 nan 0.000 0.529 174 E N 0.632 120.831 120.200 -0.001 0.000 2.160 174 E HA -0.213 4.137 4.350 0.000 0.000 0.195 174 E C 1.961 178.576 176.600 0.025 0.000 0.991 174 E CA 1.740 58.148 56.400 0.014 0.000 0.810 174 E CB -0.099 29.617 29.700 0.027 0.000 0.742 174 E HN 0.942 nan 8.360 nan 0.000 0.466 175 E N 0.891 121.103 120.200 0.020 0.000 2.338 175 E HA -0.154 4.196 4.350 0.000 0.000 0.197 175 E C 1.097 177.728 176.600 0.052 0.000 1.007 175 E CA 1.094 57.504 56.400 0.016 0.000 0.849 175 E CB 0.064 29.764 29.700 0.000 0.000 0.774 175 E HN 0.072 nan 8.360 nan 0.000 0.506 176 D N 0.318 120.774 120.400 0.092 0.000 2.349 176 D HA 0.195 4.835 4.640 0.000 0.000 0.214 176 D C -0.000 176.454 176.300 0.257 0.000 1.063 176 D CA 0.174 54.315 54.000 0.235 0.000 0.847 176 D CB 0.433 41.314 40.800 0.133 0.000 0.933 176 D HN 0.274 nan 8.370 nan 0.000 0.513 177 I N 0.753 121.393 120.570 0.117 0.000 2.433 177 I HA 0.311 4.481 4.170 0.000 0.000 0.292 177 I C -0.560 175.574 176.117 0.028 0.000 1.001 177 I CA -0.884 60.435 61.300 0.032 0.000 1.119 177 I CB 2.833 40.781 38.000 -0.088 0.000 1.289 177 I HN -0.371 nan 8.210 nan 0.000 0.438 178 V N 7.042 126.959 119.914 0.005 0.000 2.733 178 V HA 0.479 4.599 4.120 0.000 0.000 0.306 178 V C -1.501 174.444 176.094 -0.248 0.000 1.084 178 V CA -0.411 61.850 62.300 -0.064 0.000 0.905 178 V CB 2.019 33.881 31.823 0.064 0.000 1.010 178 V HN 0.451 nan 8.190 nan 0.000 0.424 179 F N 6.660 126.666 119.950 0.093 0.000 2.350 179 F HA 0.507 5.034 4.527 -0.000 0.000 0.365 179 F C 0.577 176.380 175.800 0.005 0.000 1.122 179 F CA -0.636 57.380 58.000 0.027 0.000 1.139 179 F CB 0.980 39.994 39.000 0.023 0.000 1.220 179 F HN 0.304 nan 8.300 nan 0.000 0.499 180 L N 6.681 127.964 121.223 0.100 0.000 2.628 180 L HA 0.051 4.391 4.340 0.000 0.000 0.274 180 L C -1.781 175.143 176.870 0.090 0.000 1.209 180 L CA -1.533 53.346 54.840 0.066 0.000 0.930 180 L CB -0.307 41.792 42.059 0.067 0.000 1.183 180 L HN 0.333 nan 8.230 nan 0.000 0.492 181 P HA -0.022 nan 4.420 nan 0.000 0.271 181 P C -0.871 176.541 177.300 0.186 0.000 1.216 181 P CA -0.464 62.690 63.100 0.090 0.000 0.776 181 P CB 0.818 32.535 31.700 0.028 0.000 0.881 182 Q N 3.812 123.697 119.800 0.141 0.000 2.262 182 Q HA 0.162 4.502 4.340 0.000 0.000 0.272 182 Q C -2.017 174.082 176.000 0.165 0.000 1.076 182 Q CA -1.495 54.382 55.803 0.124 0.000 0.905 182 Q CB -0.105 28.657 28.738 0.040 0.000 1.182 182 Q HN 0.319 nan 8.270 nan 0.000 0.390 183 P HA 0.028 nan 4.420 nan 0.000 0.272 183 P C -0.586 176.703 177.300 -0.018 0.000 1.223 183 P CA -0.116 62.987 63.100 0.006 0.000 0.784 183 P CB 0.735 32.398 31.700 -0.062 0.000 0.923 184 D N -0.208 120.150 120.400 -0.069 0.000 2.234 184 D HA -0.044 4.597 4.640 0.000 0.000 0.205 184 D C 0.654 176.931 176.300 -0.038 0.000 0.962 184 D CA 1.150 55.127 54.000 -0.037 0.000 0.855 184 D CB 0.279 41.056 40.800 -0.039 0.000 0.951 184 D HN 0.401 nan 8.370 nan 0.000 0.500 185 K N -2.364 117.998 120.400 -0.064 0.000 2.263 185 K HA 0.514 4.834 4.320 0.000 0.000 0.249 185 K C 0.020 176.602 176.600 -0.030 0.000 1.076 185 K CA -0.391 55.871 56.287 -0.042 0.000 0.884 185 K CB 1.531 33.999 32.500 -0.054 0.000 1.394 185 K HN -0.053 nan 8.250 nan 0.000 0.476 186 c N -0.626 117.966 118.600 -0.013 0.000 4.497 186 c HA -0.098 4.472 4.570 0.000 0.000 0.268 186 c C 0.932 175.061 174.090 0.065 0.000 1.343 186 c CA 0.770 57.104 56.329 0.009 0.000 1.742 186 c CB -2.741 39.762 42.510 -0.011 0.000 1.450 186 c HN 0.849 nan 8.230 nan 0.000 0.733 187 I N -1.886 118.731 120.570 0.077 0.000 5.157 187 I HA 0.028 4.198 4.170 0.000 0.000 0.350 187 I C 0.564 176.758 176.117 0.130 0.000 1.233 187 I CA 0.441 61.826 61.300 0.142 0.000 1.476 187 I CB 0.081 38.197 38.000 0.194 0.000 1.619 187 I HN 0.480 nan 8.210 nan 0.000 0.557 188 Q N 2.306 122.150 119.800 0.074 0.000 2.434 188 Q HA -0.111 4.229 4.340 0.000 0.000 0.288 188 Q C -0.600 175.429 176.000 0.048 0.000 1.372 188 Q CA 0.576 56.413 55.803 0.056 0.000 0.731 188 Q CB -1.075 27.701 28.738 0.065 0.000 1.126 188 Q HN 0.454 nan 8.270 nan 0.000 0.398 189 E N 0.000 120.215 120.200 0.026 0.000 2.725 189 E HA 0.000 4.350 4.350 0.000 0.000 0.291 189 E CA 0.000 56.398 56.400 -0.002 0.000 0.976 189 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 189 E HN 0.000 nan 8.360 nan 0.000 0.440