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 1uuh_1_A DATA FIRST_RESID 20 DATA SEQUENCE AQIDLNITcR FAGVFHVEKN GRYSISRTEA ADLcKAFNST LPTXAQXEKA DATA SEQUENCE LSIGFETcRY GFIEGHVVIP RIHPNSIcAA NNTGVYILTS NTSQYDTYcF DATA SEQUENCE NASAPPEEDc TSVTDLPNAF DGPITITIVN RDGTRYVQKG EYRTNPEDIY 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.579 177.584 -0.008 0.000 1.274 20 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 20 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 21 Q N 1.038 120.837 119.800 -0.001 0.000 2.289 21 Q HA 0.721 4.632 4.340 -0.716 0.000 0.270 21 Q C -2.051 173.965 176.000 0.026 0.000 1.038 21 Q CA -0.555 55.255 55.803 0.012 0.000 0.812 21 Q CB 1.686 30.430 28.738 0.011 0.000 1.300 21 Q HN 0.748 nan 8.270 nan 0.000 0.427 22 I N 3.321 123.919 120.570 0.046 0.000 2.418 22 I HA 0.343 4.083 4.170 -0.716 0.000 0.287 22 I C -1.051 175.114 176.117 0.079 0.000 1.008 22 I CA -0.799 60.549 61.300 0.080 0.000 1.104 22 I CB 1.895 39.981 38.000 0.142 0.000 1.264 22 I HN 0.516 nan 8.210 nan 0.000 0.438 23 D N 7.984 128.427 120.400 0.072 0.000 2.256 23 D HA 0.526 4.736 4.640 -0.716 0.000 0.240 23 D C -0.575 175.772 176.300 0.079 0.000 1.062 23 D CA -0.177 53.864 54.000 0.068 0.000 0.832 23 D CB 2.479 43.310 40.800 0.051 0.000 1.135 23 D HN 0.267 nan 8.370 nan 0.000 0.484 24 L N 2.454 123.732 121.223 0.091 0.000 2.319 24 L HA 0.351 4.261 4.340 -0.716 0.000 0.281 24 L C -0.219 176.715 176.870 0.106 0.000 1.005 24 L CA -0.822 54.081 54.840 0.106 0.000 0.828 24 L CB 1.172 43.323 42.059 0.152 0.000 1.227 24 L HN 0.034 nan 8.230 nan 0.000 0.415 25 N N 4.114 122.860 118.700 0.077 0.000 2.422 25 N HA 0.581 4.892 4.740 -0.716 0.000 0.266 25 N C -0.736 174.820 175.510 0.078 0.000 1.007 25 N CA -0.404 52.695 53.050 0.082 0.000 0.941 25 N CB 1.385 39.918 38.487 0.077 0.000 1.115 25 N HN 0.515 nan 8.380 nan 0.000 0.492 26 I N -1.836 118.795 120.570 0.102 0.000 2.693 26 I HA 0.640 4.381 4.170 -0.716 0.000 0.303 26 I C -0.081 176.133 176.117 0.161 0.000 1.025 26 I CA -0.610 60.757 61.300 0.110 0.000 1.086 26 I CB 2.101 40.111 38.000 0.017 0.000 1.268 26 I HN 0.136 nan 8.210 nan 0.000 0.440 27 T N 3.419 118.131 114.554 0.263 0.000 2.934 27 T HA 0.355 4.275 4.350 -0.716 0.000 0.283 27 T C -0.095 174.747 174.700 0.237 0.000 1.005 27 T CA -0.260 62.047 62.100 0.346 0.000 1.041 27 T CB 0.722 69.941 68.868 0.584 0.000 1.042 27 T HN 0.754 nan 8.240 nan 0.000 0.505 28 c N 2.363 121.106 118.600 0.238 0.000 2.741 28 c HA 0.229 4.370 4.570 -0.716 0.000 0.403 28 c C 0.990 175.128 174.090 0.080 0.000 1.282 28 c CA -0.388 55.971 56.329 0.050 0.000 2.053 28 c CB -0.769 41.701 42.510 -0.066 0.000 2.731 28 c HN 0.766 nan 8.230 nan 0.000 0.680 29 R N 0.536 120.945 120.500 -0.151 0.000 2.357 29 R HA 0.479 4.389 4.340 -0.716 0.000 0.296 29 R C -1.171 174.977 176.300 -0.252 0.000 1.052 29 R CA 0.176 56.224 56.100 -0.087 0.000 0.988 29 R CB 0.304 30.509 30.300 -0.159 0.000 1.025 29 R HN 0.503 nan 8.270 nan 0.000 0.469 30 F N 1.733 121.603 119.950 -0.134 0.000 2.382 30 F HA 0.353 4.912 4.527 0.053 0.000 0.361 30 F C 0.489 176.250 175.800 -0.065 0.000 1.109 30 F CA -1.018 56.929 58.000 -0.088 0.000 1.031 30 F CB 1.664 40.614 39.000 -0.083 0.000 1.234 30 F HN 0.756 nan 8.300 nan 0.000 0.445 31 A N 2.582 125.459 122.820 0.094 0.000 2.640 31 A HA 0.096 3.987 4.320 -0.716 0.000 0.300 31 A C 1.702 179.381 177.584 0.157 0.000 1.499 31 A CA 1.302 53.408 52.037 0.115 0.000 0.759 31 A CB -1.816 17.277 19.000 0.154 0.000 1.048 31 A HN 2.158 nan 8.150 nan 0.000 0.450 32 G N -3.517 105.280 108.800 -0.005 0.000 2.253 32 G HA2 -0.078 3.453 3.960 -0.716 0.000 0.251 32 G HA3 -0.078 3.453 3.960 -0.716 0.000 0.251 32 G C 0.462 175.363 174.900 0.000 0.000 0.998 32 G CA 0.425 45.398 45.100 -0.212 0.000 0.621 32 G HN 1.843 nan 8.290 nan 0.000 0.524 33 V N 2.133 122.122 119.914 0.126 0.000 2.465 33 V HA 0.719 4.410 4.120 -0.716 0.000 0.279 33 V C 0.203 176.284 176.094 -0.021 0.000 1.045 33 V CA 0.238 62.568 62.300 0.050 0.000 0.938 33 V CB 0.669 32.416 31.823 -0.127 0.000 0.986 33 V HN 0.738 nan 8.190 nan 0.000 0.467 34 F N 1.775 121.668 119.950 -0.095 0.000 2.643 34 F HA 0.626 4.714 4.527 -0.731 0.000 0.314 34 F C -0.587 175.409 175.800 0.327 0.000 1.096 34 F CA -1.032 56.999 58.000 0.052 0.000 0.953 34 F CB 1.714 40.701 39.000 -0.022 0.000 1.345 34 F HN 0.558 nan 8.300 nan 0.000 0.468 35 H N 1.337 120.673 119.070 0.443 0.000 2.457 35 H HA 0.736 4.859 4.556 -0.721 0.000 0.335 35 H C -1.843 173.530 175.328 0.075 0.000 1.115 35 H CA -0.702 55.446 56.048 0.167 0.000 1.219 35 H CB 2.083 32.001 29.762 0.259 0.000 1.471 35 H HN 0.654 nan 8.280 nan 0.000 0.491 36 V N 5.185 124.725 119.914 -0.625 0.000 2.531 36 V HA 0.199 3.889 4.120 -0.716 0.000 0.301 36 V C -0.163 175.606 176.094 -0.542 0.000 1.034 36 V CA -0.798 61.255 62.300 -0.412 0.000 0.865 36 V CB 1.681 33.428 31.823 -0.128 0.000 0.995 36 V HN 0.791 nan 8.190 nan 0.000 0.424 37 E N 3.817 123.821 120.200 -0.327 0.000 2.187 37 E HA 0.464 4.384 4.350 -0.716 0.000 0.268 37 E C -0.840 175.760 176.600 -0.000 0.000 0.896 37 E CA -0.807 55.518 56.400 -0.125 0.000 0.766 37 E CB 1.703 31.391 29.700 -0.020 0.000 1.142 37 E HN 0.641 nan 8.360 nan 0.000 0.408 38 K N 3.996 124.426 120.400 0.051 0.000 2.240 38 K HA 0.190 4.081 4.320 -0.716 0.000 0.271 38 K C -0.614 176.029 176.600 0.071 0.000 1.018 38 K CA -0.332 56.003 56.287 0.081 0.000 0.874 38 K CB 0.473 33.045 32.500 0.120 0.000 1.098 38 K HN 0.618 nan 8.250 nan 0.000 0.458 39 N N 2.989 121.726 118.700 0.062 0.000 2.725 39 N HA -0.189 4.121 4.740 -0.716 0.000 0.249 39 N C 0.418 175.947 175.510 0.031 0.000 1.103 39 N CA 1.418 54.496 53.050 0.047 0.000 0.707 39 N CB -1.481 37.036 38.487 0.050 0.000 1.043 39 N HN 1.076 nan 8.380 nan 0.000 0.553 40 G N -0.616 108.199 108.800 0.024 0.000 2.168 40 G HA2 -0.370 3.160 3.960 -0.716 0.000 0.257 40 G HA3 -0.370 3.160 3.960 -0.716 0.000 0.257 40 G C 0.135 175.020 174.900 -0.025 0.000 0.997 40 G CA 1.312 46.414 45.100 0.003 0.000 0.708 40 G HN 1.004 nan 8.290 nan 0.000 0.520 41 R N -2.513 117.975 120.500 -0.019 0.000 2.741 41 R HA 0.525 4.435 4.340 -0.716 0.000 0.274 41 R C -0.615 175.695 176.300 0.017 0.000 1.029 41 R CA -1.308 54.756 56.100 -0.060 0.000 0.880 41 R CB 0.723 31.016 30.300 -0.013 0.000 1.264 41 R HN 0.093 nan 8.270 nan 0.000 0.465 42 Y N 1.410 121.756 120.300 0.077 0.000 2.650 42 Y HA 0.098 4.217 4.550 -0.718 0.000 0.342 42 Y C 0.588 176.513 175.900 0.042 0.000 1.110 42 Y CA 0.624 58.769 58.100 0.076 0.000 1.438 42 Y CB 0.804 39.291 38.460 0.046 0.000 1.181 42 Y HN 0.785 nan 8.280 nan 0.000 0.526 43 S N 1.823 117.663 115.700 0.234 0.000 3.051 43 S HA 0.335 4.376 4.470 -0.716 0.000 0.250 43 S C -0.555 174.143 174.600 0.163 0.000 0.906 43 S CA -0.439 57.853 58.200 0.152 0.000 1.234 43 S CB -0.545 62.724 63.200 0.115 0.000 1.175 43 S HN 0.452 nan 8.310 nan 0.000 0.635 44 I N 3.132 123.839 120.570 0.227 0.000 2.378 44 I HA 0.508 4.248 4.170 -0.716 0.000 0.291 44 I C 0.447 176.754 176.117 0.317 0.000 0.992 44 I CA -0.640 60.809 61.300 0.249 0.000 1.154 44 I CB 2.117 40.288 38.000 0.284 0.000 1.315 44 I HN 0.356 nan 8.210 nan 0.000 0.448 45 S N 5.570 121.348 115.700 0.132 0.000 2.693 45 S HA 0.371 4.412 4.470 -0.716 0.000 0.276 45 S C 1.069 175.374 174.600 -0.492 0.000 1.192 45 S CA -0.634 57.559 58.200 -0.010 0.000 0.994 45 S CB 1.691 64.879 63.200 -0.019 0.000 1.012 45 S HN 0.759 nan 8.310 nan 0.000 0.550 46 R N 0.129 120.090 120.500 -0.899 0.000 2.105 46 R HA -0.122 3.789 4.340 -0.716 0.000 0.239 46 R C 2.195 178.237 176.300 -0.431 0.000 1.135 46 R CA 2.184 57.638 56.100 -1.076 0.000 0.967 46 R CB -1.258 28.640 30.300 -0.671 0.000 0.861 46 R HN 0.948 nan 8.270 nan 0.000 0.442 47 T N -1.850 112.566 114.554 -0.230 0.000 2.777 47 T HA -0.151 3.770 4.350 -0.716 0.000 0.266 47 T C 1.753 176.428 174.700 -0.041 0.000 1.040 47 T CA 1.406 63.447 62.100 -0.098 0.000 1.141 47 T CB -0.269 68.570 68.868 -0.049 0.000 0.868 47 T HN 0.425 nan 8.240 nan 0.000 0.444 48 E N 1.300 121.483 120.200 -0.028 0.000 2.152 48 E HA 0.057 3.977 4.350 -0.716 0.000 0.192 48 E C 2.406 179.065 176.600 0.098 0.000 0.983 48 E CA 0.679 57.128 56.400 0.083 0.000 0.818 48 E CB -0.383 29.387 29.700 0.117 0.000 0.758 48 E HN 0.621 nan 8.360 nan 0.000 0.467 49 A N 1.341 124.151 122.820 -0.016 0.000 1.883 49 A HA -0.157 3.734 4.320 -0.716 0.000 0.217 49 A C 2.422 180.028 177.584 0.037 0.000 1.186 49 A CA 1.887 53.932 52.037 0.014 0.000 0.624 49 A CB -0.909 18.047 19.000 -0.074 0.000 0.822 49 A HN 0.402 nan 8.150 nan 0.000 0.444 50 A N -0.201 122.619 122.820 -0.001 0.000 1.902 50 A HA -0.200 3.691 4.320 -0.716 0.000 0.217 50 A C 1.807 179.440 177.584 0.082 0.000 1.181 50 A CA 1.945 54.004 52.037 0.037 0.000 0.623 50 A CB -0.646 18.360 19.000 0.011 0.000 0.818 50 A HN 0.474 nan 8.150 nan 0.000 0.443 51 D N -0.456 120.009 120.400 0.109 0.000 2.123 51 D HA -0.132 4.079 4.640 -0.716 0.000 0.196 51 D C 1.818 178.216 176.300 0.162 0.000 0.992 51 D CA 1.057 55.165 54.000 0.181 0.000 0.833 51 D CB -0.336 40.620 40.800 0.260 0.000 0.954 51 D HN 0.277 nan 8.370 nan 0.000 0.455 52 L N 0.725 122.011 121.223 0.105 0.000 2.027 52 L HA -0.128 3.783 4.340 -0.716 0.000 0.206 52 L C 2.433 179.361 176.870 0.097 0.000 1.074 52 L CA 1.301 56.094 54.840 -0.080 0.000 0.745 52 L CB -0.839 41.183 42.059 -0.061 0.000 0.898 52 L HN 0.110 nan 8.230 nan 0.000 0.433 53 c N -0.682 118.007 118.600 0.149 0.000 2.413 53 c HA -0.189 3.951 4.570 -0.716 0.000 0.276 53 c C 2.791 177.002 174.090 0.202 0.000 1.248 53 c CA 1.016 57.465 56.329 0.199 0.000 1.742 53 c CB -0.827 41.752 42.510 0.114 0.000 2.017 53 c HN 0.516 nan 8.230 nan 0.000 0.481 54 K N 1.086 121.567 120.400 0.136 0.000 2.063 54 K HA -0.143 3.747 4.320 -0.716 0.000 0.208 54 K C 2.073 178.728 176.600 0.092 0.000 1.048 54 K CA 1.571 57.929 56.287 0.119 0.000 0.928 54 K CB -0.289 32.279 32.500 0.114 0.000 0.713 54 K HN 0.433 nan 8.250 nan 0.000 0.442 55 A N -0.057 122.777 122.820 0.024 0.000 2.070 55 A HA -0.091 3.800 4.320 -0.716 0.000 0.220 55 A C 1.429 178.894 177.584 -0.198 0.000 1.159 55 A CA 0.984 52.948 52.037 -0.123 0.000 0.656 55 A CB -0.461 18.358 19.000 -0.302 0.000 0.800 55 A HN 0.372 nan 8.150 nan 0.000 0.453 56 F N -0.056 119.918 119.950 0.040 0.000 2.645 56 F HA 0.155 4.261 4.527 -0.701 0.000 0.300 56 F C 0.497 176.343 175.800 0.078 0.000 1.115 56 F CA -0.291 57.757 58.000 0.080 0.000 1.355 56 F CB 0.074 39.220 39.000 0.243 0.000 1.026 56 F HN 0.184 nan 8.300 nan 0.000 0.536 57 N N 0.771 119.584 118.700 0.188 0.000 2.727 57 N HA -0.197 4.114 4.740 -0.716 0.000 0.249 57 N C -0.521 175.080 175.510 0.152 0.000 1.048 57 N CA 0.995 54.126 53.050 0.134 0.000 0.714 57 N CB -1.289 37.250 38.487 0.086 0.000 0.959 57 N HN 0.206 nan 8.380 nan 0.000 0.544 58 S N -1.408 114.412 115.700 0.200 0.000 2.732 58 S HA 0.800 4.840 4.470 -0.716 0.000 0.293 58 S C 0.247 174.952 174.600 0.176 0.000 1.159 58 S CA -0.366 57.952 58.200 0.197 0.000 0.847 58 S CB 2.543 65.913 63.200 0.284 0.000 1.169 58 S HN 0.343 nan 8.310 nan 0.000 0.501 59 T N -1.089 113.582 114.554 0.194 0.000 2.887 59 T HA 0.687 4.607 4.350 -0.716 0.000 0.292 59 T C -0.724 174.072 174.700 0.160 0.000 1.087 59 T CA -0.858 61.346 62.100 0.173 0.000 1.009 59 T CB 0.319 69.301 68.868 0.190 0.000 1.203 59 T HN 0.395 nan 8.240 nan 0.000 0.518 60 L N 2.253 123.551 121.223 0.125 0.000 2.462 60 L HA 0.310 4.221 4.340 -0.716 0.000 0.272 60 L C -2.136 174.808 176.870 0.123 0.000 1.166 60 L CA -1.771 53.145 54.840 0.127 0.000 0.880 60 L CB 0.102 42.230 42.059 0.115 0.000 1.142 60 L HN 0.482 nan 8.230 nan 0.000 0.473 61 P HA 0.065 nan 4.420 nan 0.000 0.269 61 P C -0.198 177.114 177.300 0.020 0.000 1.215 61 P CA -0.355 62.783 63.100 0.064 0.000 0.780 61 P CB 0.596 32.350 31.700 0.089 0.000 0.898 68 K N 1.883 122.292 120.400 0.013 0.000 2.057 68 K HA 0.048 3.939 4.320 -0.716 0.000 0.206 68 K C 2.085 178.733 176.600 0.080 0.000 1.050 68 K CA 1.485 57.796 56.287 0.040 0.000 0.935 68 K CB 0.006 32.529 32.500 0.038 0.000 0.715 68 K HN 0.085 nan 8.250 nan 0.000 0.439 69 A N 1.731 124.604 122.820 0.088 0.000 1.877 69 A HA -0.156 3.734 4.320 -0.716 0.000 0.216 69 A C 2.110 179.793 177.584 0.165 0.000 1.186 69 A CA 1.159 53.275 52.037 0.132 0.000 0.620 69 A CB -0.753 18.245 19.000 -0.003 0.000 0.822 69 A HN 0.400 nan 8.150 nan 0.000 0.443 70 L N 0.820 122.117 121.223 0.123 0.000 2.051 70 L HA -0.229 3.682 4.340 -0.716 0.000 0.214 70 L C 2.819 179.712 176.870 0.039 0.000 1.076 70 L CA 2.548 57.423 54.840 0.059 0.000 0.758 70 L CB -0.636 41.427 42.059 0.007 0.000 0.890 70 L HN 0.655 nan 8.230 nan 0.000 0.433 71 S N -0.258 115.473 115.700 0.051 0.000 2.507 71 S HA -0.115 3.925 4.470 -0.716 0.000 0.235 71 S C 1.396 176.043 174.600 0.077 0.000 0.988 71 S CA 0.822 59.048 58.200 0.043 0.000 0.944 71 S CB -0.571 62.651 63.200 0.036 0.000 0.762 71 S HN 0.654 nan 8.310 nan 0.000 0.526 72 I N -3.494 117.157 120.570 0.137 0.000 3.762 72 I HA 0.695 4.436 4.170 -0.716 0.000 0.333 72 I C 1.000 177.289 176.117 0.286 0.000 1.566 72 I CA -0.190 61.232 61.300 0.203 0.000 1.129 72 I CB 0.086 38.223 38.000 0.228 0.000 1.218 72 I HN 0.246 nan 8.210 nan 0.000 0.456 73 G N 1.489 110.374 108.800 0.142 0.000 2.144 73 G HA2 -0.284 3.246 3.960 -0.716 0.000 0.218 73 G HA3 -0.284 3.246 3.960 -0.716 0.000 0.218 73 G C -0.190 174.604 174.900 -0.178 0.000 0.988 73 G CA -0.340 44.802 45.100 0.070 0.000 0.659 73 G HN 0.400 nan 8.290 nan 0.000 0.522 74 F N 2.972 122.616 119.950 -0.510 0.000 2.438 74 F HA 0.575 4.659 4.527 -0.738 0.000 0.360 74 F C 0.434 176.002 175.800 -0.385 0.000 1.118 74 F CA -0.623 56.889 58.000 -0.814 0.000 1.164 74 F CB 0.399 38.993 39.000 -0.676 0.000 1.131 74 F HN 0.456 nan 8.300 nan 0.000 0.527 75 E N 3.496 123.255 120.200 -0.735 0.000 2.390 75 E HA 0.674 4.594 4.350 -0.716 0.000 0.277 75 E C -1.553 174.682 176.600 -0.608 0.000 0.939 75 E CA -0.970 55.075 56.400 -0.591 0.000 0.769 75 E CB 2.178 31.712 29.700 -0.278 0.000 1.251 75 E HN 0.399 nan 8.360 nan 0.000 0.450 76 T N 0.416 114.674 114.554 -0.492 0.000 2.804 76 T HA 0.321 4.242 4.350 -0.716 0.000 0.290 76 T C -0.957 173.576 174.700 -0.279 0.000 1.099 76 T CA -0.552 61.306 62.100 -0.402 0.000 1.011 76 T CB 1.584 70.177 68.868 -0.458 0.000 1.291 76 T HN 0.680 nan 8.240 nan 0.000 0.523 77 c N 1.938 120.393 118.600 -0.243 0.000 2.849 77 c HA 0.487 4.627 4.570 -0.716 0.000 0.271 77 c C -0.028 173.946 174.090 -0.192 0.000 1.519 77 c CA -0.266 55.940 56.329 -0.205 0.000 1.783 77 c CB -1.592 40.828 42.510 -0.150 0.000 2.869 77 c HN 0.506 nan 8.230 nan 0.000 0.527 78 R N 0.522 120.909 120.500 -0.188 0.000 2.575 78 R HA 0.332 4.243 4.340 -0.716 0.000 0.293 78 R C -1.400 174.929 176.300 0.049 0.000 0.983 78 R CA -0.430 55.668 56.100 -0.003 0.000 0.887 78 R CB 1.527 31.852 30.300 0.042 0.000 1.184 78 R HN 0.430 nan 8.270 nan 0.000 0.445 79 Y N 0.459 120.916 120.300 0.262 0.000 2.610 79 Y HA 0.263 4.385 4.550 -0.713 0.000 0.332 79 Y C 1.343 177.252 175.900 0.015 0.000 1.201 79 Y CA 0.644 58.719 58.100 -0.042 0.000 1.465 79 Y CB 1.042 39.153 38.460 -0.581 0.000 1.283 79 Y HN 0.653 nan 8.280 nan 0.000 0.563 80 G N 2.874 111.802 108.800 0.214 0.000 2.746 80 G HA2 0.501 4.031 3.960 -0.716 0.000 0.297 80 G HA3 0.501 4.031 3.960 -0.716 0.000 0.297 80 G C -1.674 173.334 174.900 0.179 0.000 1.426 80 G CA -0.975 44.195 45.100 0.117 0.000 0.989 80 G HN 0.407 nan 8.290 nan 0.000 0.520 81 F N 0.953 121.044 119.950 0.235 0.000 2.572 81 F HA 0.414 4.510 4.527 -0.718 0.000 0.370 81 F C 1.354 177.315 175.800 0.267 0.000 1.103 81 F CA 0.233 58.357 58.000 0.207 0.000 1.286 81 F CB 0.676 39.766 39.000 0.150 0.000 1.105 81 F HN 0.487 nan 8.300 nan 0.000 0.583 82 I N -1.590 119.213 120.570 0.388 0.000 3.516 82 I HA 0.481 4.221 4.170 -0.716 0.000 0.297 82 I C -0.386 175.862 176.117 0.218 0.000 1.139 82 I CA -1.293 60.177 61.300 0.283 0.000 1.020 82 I CB 1.238 39.363 38.000 0.209 0.000 1.341 82 I HN 0.430 nan 8.210 nan 0.000 0.490 83 E N 0.910 121.195 120.200 0.141 0.000 2.406 83 E HA 0.233 4.154 4.350 -0.716 0.000 0.258 83 E C 0.950 177.536 176.600 -0.024 0.000 1.043 83 E CA 0.971 57.411 56.400 0.066 0.000 0.929 83 E CB 0.059 29.785 29.700 0.043 0.000 0.969 83 E HN 0.990 nan 8.360 nan 0.000 0.462 84 G N 4.292 113.033 108.800 -0.099 0.000 2.196 84 G HA2 -0.272 3.258 3.960 -0.716 0.000 0.268 84 G HA3 -0.272 3.258 3.960 -0.716 0.000 0.268 84 G C 0.011 174.531 174.900 -0.633 0.000 0.975 84 G CA 0.768 45.662 45.100 -0.343 0.000 0.648 84 G HN 0.759 nan 8.290 nan 0.000 0.538 85 H N -2.164 116.959 119.070 0.087 0.000 2.942 85 H HA 0.654 4.780 4.556 -0.717 0.000 0.316 85 H C -1.044 174.307 175.328 0.038 0.000 1.323 85 H CA -0.359 55.709 56.048 0.033 0.000 1.144 85 H CB 1.757 31.506 29.762 -0.021 0.000 1.866 85 H HN 0.215 nan 8.280 nan 0.000 0.545 86 V N 1.919 121.859 119.914 0.043 0.000 2.531 86 V HA 0.438 4.128 4.120 -0.716 0.000 0.301 86 V C -0.105 175.936 176.094 -0.088 0.000 1.034 86 V CA -0.717 61.479 62.300 -0.174 0.000 0.865 86 V CB 1.679 33.159 31.823 -0.570 0.000 0.995 86 V HN 0.616 nan 8.190 nan 0.000 0.424 87 V N 3.084 123.031 119.914 0.055 0.000 3.160 87 V HA 0.740 4.430 4.120 -0.716 0.000 0.310 87 V C -1.060 175.127 176.094 0.155 0.000 1.181 87 V CA -0.877 61.470 62.300 0.077 0.000 1.047 87 V CB 2.620 34.417 31.823 -0.043 0.000 1.068 87 V HN 0.637 nan 8.190 nan 0.000 0.441 88 I N 2.465 123.072 120.570 0.061 0.000 2.478 88 I HA 0.505 4.245 4.170 -0.716 0.000 0.287 88 I C -2.765 173.286 176.117 -0.109 0.000 1.042 88 I CA -1.950 59.314 61.300 -0.060 0.000 1.067 88 I CB 2.970 40.853 38.000 -0.195 0.000 1.233 88 I HN 0.528 nan 8.210 nan 0.000 0.431 89 P HA 0.319 nan 4.420 nan 0.000 0.286 89 P C -1.108 176.065 177.300 -0.212 0.000 1.269 89 P CA -0.541 62.432 63.100 -0.211 0.000 0.787 89 P CB 0.954 32.493 31.700 -0.268 0.000 0.920 90 R N 3.492 123.902 120.500 -0.150 0.000 2.502 90 R HA 0.414 4.325 4.340 -0.716 0.000 0.300 90 R C 0.816 177.027 176.300 -0.149 0.000 0.984 90 R CA -0.752 55.260 56.100 -0.146 0.000 0.882 90 R CB 1.479 31.702 30.300 -0.128 0.000 1.180 90 R HN 0.466 nan 8.270 nan 0.000 0.444 91 I N 1.176 121.637 120.570 -0.183 0.000 2.810 91 I HA 0.041 3.781 4.170 -0.716 0.000 0.262 91 I C 0.407 176.260 176.117 -0.441 0.000 1.131 91 I CA 0.540 61.645 61.300 -0.324 0.000 1.453 91 I CB 0.241 37.993 38.000 -0.413 0.000 1.161 91 I HN 0.285 nan 8.210 nan 0.000 0.444 92 H N 1.756 120.777 119.070 -0.082 0.000 2.466 92 H HA 0.332 4.454 4.556 -0.723 0.000 0.338 92 H C -2.336 172.942 175.328 -0.083 0.000 1.091 92 H CA -2.365 53.640 56.048 -0.071 0.000 1.207 92 H CB 0.780 30.504 29.762 -0.064 0.000 1.466 92 H HN -0.138 nan 8.280 nan 0.000 0.493 93 P HA -0.008 nan 4.420 nan 0.000 0.267 93 P C 0.031 177.318 177.300 -0.023 0.000 1.209 93 P CA 0.203 63.287 63.100 -0.028 0.000 0.763 93 P CB 0.572 32.253 31.700 -0.031 0.000 0.816 94 N N 1.448 120.115 118.700 -0.054 0.000 2.295 94 N HA 0.089 4.399 4.740 -0.716 0.000 0.293 94 N C 0.877 176.345 175.510 -0.071 0.000 1.040 94 N CA -0.315 52.702 53.050 -0.056 0.000 0.840 94 N CB 1.705 40.157 38.487 -0.059 0.000 1.468 94 N HN 0.213 nan 8.380 nan 0.000 0.478 95 S N 2.949 118.615 115.700 -0.056 0.000 2.447 95 S HA -0.046 3.994 4.470 -0.716 0.000 0.233 95 S C 1.631 176.199 174.600 -0.053 0.000 1.006 95 S CA 0.407 58.574 58.200 -0.055 0.000 0.957 95 S CB 0.004 63.181 63.200 -0.038 0.000 0.773 95 S HN 0.621 nan 8.310 nan 0.000 0.507 96 I N 1.276 121.815 120.570 -0.051 0.000 3.428 96 I HA 0.197 3.938 4.170 -0.716 0.000 0.286 96 I C -0.092 175.989 176.117 -0.060 0.000 1.287 96 I CA -0.039 61.236 61.300 -0.042 0.000 1.396 96 I CB -0.708 37.271 38.000 -0.035 0.000 1.062 96 I HN 0.385 nan 8.210 nan 0.000 0.471 97 c N 0.805 119.347 118.600 -0.097 0.000 2.364 97 c HA 0.659 4.800 4.570 -0.716 0.000 0.324 97 c C 1.189 175.151 174.090 -0.213 0.000 1.234 97 c CA -0.931 55.309 56.329 -0.147 0.000 1.417 97 c CB 0.782 43.202 42.510 -0.149 0.000 2.101 97 c HN 0.518 nan 8.230 nan 0.000 0.466 98 A N 2.509 125.172 122.820 -0.262 0.000 2.745 98 A HA 0.184 4.075 4.320 -0.716 0.000 0.296 98 A C 1.229 178.434 177.584 -0.632 0.000 1.500 98 A CA 1.327 53.070 52.037 -0.490 0.000 0.766 98 A CB -1.626 17.067 19.000 -0.511 0.000 1.030 98 A HN 2.876 nan 8.150 nan 0.000 0.489 99 A N -1.206 121.430 122.820 -0.307 0.000 2.872 99 A HA -0.243 3.647 4.320 -0.716 0.000 0.273 99 A C 1.289 178.749 177.584 -0.207 0.000 1.442 99 A CA 1.646 53.550 52.037 -0.221 0.000 0.801 99 A CB -2.252 16.616 19.000 -0.221 0.000 1.031 99 A HN 2.537 nan 8.150 nan 0.000 0.582 100 N N -2.503 116.082 118.700 -0.191 0.000 2.909 100 N HA -0.209 4.102 4.740 -0.716 0.000 0.242 100 N C -0.055 175.361 175.510 -0.157 0.000 0.975 100 N CA 0.989 53.954 53.050 -0.141 0.000 0.921 100 N CB -1.164 37.269 38.487 -0.091 0.000 1.112 100 N HN 0.839 nan 8.380 nan 0.000 0.581 101 N N 0.351 118.902 118.700 -0.249 0.000 2.424 101 N HA 0.152 4.463 4.740 -0.716 0.000 0.257 101 N C -0.063 175.360 175.510 -0.144 0.000 1.250 101 N CA 0.595 53.526 53.050 -0.200 0.000 0.946 101 N CB 1.396 39.719 38.487 -0.272 0.000 1.175 101 N HN 0.118 nan 8.380 nan 0.000 0.477 102 T N -1.073 113.429 114.554 -0.086 0.000 2.924 102 T HA 0.650 4.570 4.350 -0.716 0.000 0.291 102 T C 0.098 174.771 174.700 -0.046 0.000 1.045 102 T CA 0.458 62.511 62.100 -0.077 0.000 1.015 102 T CB 0.948 69.769 68.868 -0.078 0.000 1.103 102 T HN 0.772 nan 8.240 nan 0.000 0.496 103 G N 0.903 109.668 108.800 -0.058 0.000 2.548 103 G HA2 -0.139 3.392 3.960 -0.716 0.000 0.208 103 G HA3 -0.139 3.392 3.960 -0.716 0.000 0.208 103 G C -0.821 174.060 174.900 -0.032 0.000 1.308 103 G CA -0.353 44.722 45.100 -0.042 0.000 0.924 103 G HN 1.095 nan 8.290 nan 0.000 0.540 104 V N 1.358 121.252 119.914 -0.032 0.000 2.299 104 V HA 0.387 4.077 4.120 -0.716 0.000 0.255 104 V C 0.157 176.245 176.094 -0.011 0.000 1.100 104 V CA -0.196 62.076 62.300 -0.047 0.000 0.938 104 V CB 0.229 32.000 31.823 -0.086 0.000 1.139 104 V HN 0.763 nan 8.190 nan 0.000 0.490 105 Y N 5.741 125.985 120.300 -0.094 0.000 2.436 105 Y HA 0.450 4.569 4.550 -0.719 0.000 0.336 105 Y C 0.200 176.081 175.900 -0.032 0.000 1.049 105 Y CA -0.661 57.405 58.100 -0.057 0.000 1.294 105 Y CB 0.546 38.983 38.460 -0.038 0.000 1.179 105 Y HN 0.518 nan 8.280 nan 0.000 0.520 106 I N 8.191 128.390 120.570 -0.618 0.000 2.315 106 I HA 0.128 3.868 4.170 -0.716 0.000 0.291 106 I C -0.647 175.045 176.117 -0.708 0.000 1.006 106 I CA -0.811 60.184 61.300 -0.509 0.000 1.265 106 I CB 0.957 38.735 38.000 -0.371 0.000 1.387 106 I HN 0.500 nan 8.210 nan 0.000 0.475 107 L N 6.502 127.435 121.223 -0.483 0.000 2.380 107 L HA 0.219 4.129 4.340 -0.716 0.000 0.273 107 L C 1.177 177.865 176.870 -0.303 0.000 1.138 107 L CA 0.804 55.373 54.840 -0.453 0.000 0.832 107 L CB 1.258 42.919 42.059 -0.663 0.000 1.124 107 L HN 0.635 nan 8.230 nan 0.000 0.454 108 T N 1.289 115.709 114.554 -0.224 0.000 2.639 108 T HA -0.068 3.853 4.350 -0.716 0.000 0.261 108 T C 0.711 175.351 174.700 -0.100 0.000 1.053 108 T CA 1.639 63.663 62.100 -0.127 0.000 1.158 108 T CB -0.170 68.650 68.868 -0.081 0.000 0.863 108 T HN 0.782 nan 8.240 nan 0.000 0.413 109 S N 3.202 118.840 115.700 -0.103 0.000 3.363 109 S HA 0.237 4.277 4.470 -0.716 0.000 0.267 109 S C 0.181 174.770 174.600 -0.018 0.000 1.288 109 S CA -0.885 57.286 58.200 -0.048 0.000 0.948 109 S CB -0.381 62.800 63.200 -0.032 0.000 1.397 109 S HN 0.530 nan 8.310 nan 0.000 0.493 110 N N 0.564 119.273 118.700 0.015 0.000 2.338 110 N HA 0.061 4.371 4.740 -0.716 0.000 0.251 110 N C 0.497 176.131 175.510 0.206 0.000 1.199 110 N CA -0.536 52.576 53.050 0.104 0.000 0.879 110 N CB -0.402 38.069 38.487 -0.027 0.000 1.159 110 N HN 0.429 nan 8.380 nan 0.000 0.514 111 T N -2.141 112.488 114.554 0.126 0.000 2.995 111 T HA -0.057 3.863 4.350 -0.716 0.000 0.269 111 T C 0.978 175.720 174.700 0.071 0.000 1.091 111 T CA 0.590 62.751 62.100 0.100 0.000 1.128 111 T CB -0.091 68.806 68.868 0.048 0.000 0.891 111 T HN 0.385 nan 8.240 nan 0.000 0.492 112 S N 0.366 116.066 115.700 -0.001 0.000 2.641 112 S HA 0.204 4.245 4.470 -0.716 0.000 0.261 112 S C -0.036 174.331 174.600 -0.387 0.000 1.257 112 S CA -0.678 57.383 58.200 -0.231 0.000 0.983 112 S CB 0.496 63.473 63.200 -0.372 0.000 0.990 112 S HN 0.378 nan 8.310 nan 0.000 0.572 113 Q N 0.300 119.798 119.800 -0.504 0.000 2.222 113 Q HA 0.526 4.437 4.340 -0.716 0.000 0.252 113 Q C -1.299 174.237 176.000 -0.773 0.000 0.926 113 Q CA -0.323 55.288 55.803 -0.320 0.000 0.899 113 Q CB 1.343 30.046 28.738 -0.059 0.000 1.250 113 Q HN 0.731 nan 8.270 nan 0.000 0.441 114 Y N -1.014 119.339 120.300 0.088 0.000 3.071 114 Y HA 0.265 4.386 4.550 -0.715 0.000 0.301 114 Y C -0.372 175.709 175.900 0.301 0.000 1.657 114 Y CA -1.147 56.916 58.100 -0.062 0.000 1.078 114 Y CB 1.005 39.204 38.460 -0.435 0.000 1.465 114 Y HN 0.517 nan 8.280 nan 0.000 0.496 115 D N -0.620 120.093 120.400 0.521 0.000 2.507 115 D HA 0.404 4.615 4.640 -0.716 0.000 0.280 115 D C -0.623 175.808 176.300 0.219 0.000 1.219 115 D CA 0.001 54.183 54.000 0.303 0.000 1.085 115 D CB 1.071 42.031 40.800 0.267 0.000 1.134 115 D HN 0.337 nan 8.370 nan 0.000 0.583 116 T N -1.420 113.135 114.554 0.002 0.000 2.896 116 T HA 0.563 4.483 4.350 -0.716 0.000 0.297 116 T C -1.517 172.999 174.700 -0.307 0.000 1.108 116 T CA -0.517 61.595 62.100 0.020 0.000 1.004 116 T CB 0.316 69.279 68.868 0.159 0.000 1.159 116 T HN 0.154 nan 8.240 nan 0.000 0.499 117 Y N 0.248 120.627 120.300 0.132 0.000 2.457 117 Y HA 0.703 4.819 4.550 -0.724 0.000 0.333 117 Y C 0.367 176.182 175.900 -0.140 0.000 1.119 117 Y CA -0.579 57.536 58.100 0.025 0.000 1.143 117 Y CB 1.586 40.135 38.460 0.147 0.000 1.230 117 Y HN 0.648 nan 8.280 nan 0.000 0.469 118 c N 1.833 120.262 118.600 -0.285 0.000 2.898 118 c HA 0.536 4.676 4.570 -0.716 0.000 0.304 118 c C -1.244 172.725 174.090 -0.202 0.000 1.237 118 c CA -1.239 54.853 56.329 -0.396 0.000 1.529 118 c CB 1.279 43.249 42.510 -0.900 0.000 2.021 118 c HN 0.733 nan 8.230 nan 0.000 0.474 119 F N 3.489 123.397 119.950 -0.071 0.000 2.477 119 F HA 0.517 4.609 4.527 -0.725 0.000 0.335 119 F C -0.317 175.569 175.800 0.143 0.000 1.130 119 F CA -0.221 57.811 58.000 0.053 0.000 0.948 119 F CB 0.756 39.777 39.000 0.036 0.000 1.154 119 F HN 0.613 nan 8.300 nan 0.000 0.439 120 N N 4.707 123.122 118.700 -0.475 0.000 2.437 120 N HA 0.324 4.634 4.740 -0.716 0.000 0.259 120 N C 0.444 175.457 175.510 -0.828 0.000 0.983 120 N CA 0.284 53.087 53.050 -0.411 0.000 0.937 120 N CB 1.910 40.315 38.487 -0.136 0.000 1.122 120 N HN 0.850 nan 8.380 nan 0.000 0.499 121 A N 2.722 125.230 122.820 -0.520 0.000 2.067 121 A HA -0.051 3.839 4.320 -0.716 0.000 0.219 121 A C 1.662 179.155 177.584 -0.151 0.000 1.158 121 A CA 1.181 53.059 52.037 -0.265 0.000 0.661 121 A CB -0.027 19.028 19.000 0.091 0.000 0.801 121 A HN 0.633 nan 8.150 nan 0.000 0.452 122 S N -0.589 115.020 115.700 -0.151 0.000 2.575 122 S HA 0.458 4.499 4.470 -0.716 0.000 0.215 122 S C 0.950 175.484 174.600 -0.110 0.000 0.966 122 S CA 0.201 58.346 58.200 -0.091 0.000 0.911 122 S CB -0.127 63.035 63.200 -0.064 0.000 0.780 122 S HN 0.722 nan 8.310 nan 0.000 0.514 123 A N 2.943 125.662 122.820 -0.169 0.000 2.386 123 A HA 0.533 4.423 4.320 -0.716 0.000 0.248 123 A C -2.361 175.161 177.584 -0.103 0.000 1.082 123 A CA -1.188 50.756 52.037 -0.154 0.000 0.789 123 A CB -0.395 18.483 19.000 -0.202 0.000 1.025 123 A HN 0.123 nan 8.150 nan 0.000 0.490 124 P HA 0.208 nan 4.420 nan 0.000 0.272 124 P C -2.267 175.011 177.300 -0.037 0.000 1.223 124 P CA -1.111 61.954 63.100 -0.057 0.000 0.784 124 P CB 0.055 31.714 31.700 -0.068 0.000 0.923 125 P HA 0.165 nan 4.420 nan 0.000 0.249 125 P C -0.131 177.180 177.300 0.017 0.000 1.593 125 P CA 0.603 63.718 63.100 0.025 0.000 0.896 125 P CB 0.372 32.093 31.700 0.034 0.000 1.581 126 E N -0.325 119.863 120.200 -0.020 0.000 2.458 126 E HA 0.339 4.259 4.350 -0.716 0.000 0.250 126 E C -0.724 175.798 176.600 -0.131 0.000 0.883 126 E CA -0.963 55.413 56.400 -0.040 0.000 0.868 126 E CB 0.621 30.293 29.700 -0.048 0.000 1.593 126 E HN -0.072 nan 8.360 nan 0.000 0.410 127 E N 0.884 120.955 120.200 -0.215 0.000 2.289 127 E HA 0.204 4.124 4.350 -0.716 0.000 0.278 127 E C -1.159 175.246 176.600 -0.324 0.000 1.032 127 E CA -0.135 55.978 56.400 -0.478 0.000 0.854 127 E CB 0.683 30.034 29.700 -0.583 0.000 1.046 127 E HN 0.261 nan 8.360 nan 0.000 0.409 128 D N 3.837 124.028 120.400 -0.348 0.000 2.542 128 D HA 0.194 4.404 4.640 -0.716 0.000 0.252 128 D C -0.753 175.414 176.300 -0.222 0.000 1.222 128 D CA -0.585 53.277 54.000 -0.230 0.000 0.895 128 D CB 0.764 41.446 40.800 -0.196 0.000 1.207 128 D HN 0.346 nan 8.370 nan 0.000 0.558 129 c N 2.641 121.143 118.600 -0.163 0.000 2.780 129 c HA 0.224 4.365 4.570 -0.716 0.000 0.287 129 c C 0.657 174.692 174.090 -0.091 0.000 1.288 129 c CA -0.157 56.103 56.329 -0.114 0.000 1.713 129 c CB -1.266 41.200 42.510 -0.074 0.000 1.955 129 c HN 0.586 nan 8.230 nan 0.000 0.613 130 T N 2.498 116.986 114.554 -0.110 0.000 2.819 130 T HA -0.045 3.876 4.350 -0.716 0.000 0.282 130 T C 0.615 175.252 174.700 -0.105 0.000 1.013 130 T CA 0.896 62.936 62.100 -0.099 0.000 1.159 130 T CB 0.270 69.070 68.868 -0.114 0.000 1.007 130 T HN 0.442 nan 8.240 nan 0.000 0.514 131 S N 2.535 118.190 115.700 -0.076 0.000 2.537 131 S HA 0.150 4.191 4.470 -0.716 0.000 0.286 131 S C 0.409 174.904 174.600 -0.175 0.000 1.299 131 S CA -0.670 57.482 58.200 -0.079 0.000 1.067 131 S CB 0.339 63.536 63.200 -0.005 0.000 0.864 131 S HN 0.488 nan 8.310 nan 0.000 0.494 132 V N 4.942 124.750 119.914 -0.177 0.000 2.364 132 V HA 0.136 3.827 4.120 -0.716 0.000 0.272 132 V C 1.147 177.045 176.094 -0.326 0.000 1.036 132 V CA -0.245 61.941 62.300 -0.189 0.000 0.880 132 V CB 0.980 32.738 31.823 -0.109 0.000 0.991 132 V HN 1.040 nan 8.190 nan 0.000 0.460 133 T N 2.535 116.833 114.554 -0.427 0.000 3.043 133 T HA 0.058 3.979 4.350 -0.716 0.000 0.263 133 T C 0.298 174.799 174.700 -0.333 0.000 1.094 133 T CA 0.756 62.426 62.100 -0.716 0.000 1.127 133 T CB -0.199 68.402 68.868 -0.445 0.000 0.905 133 T HN 0.923 nan 8.240 nan 0.000 0.490 134 D N -0.571 119.741 120.400 -0.146 0.000 2.769 134 D HA 0.193 4.403 4.640 -0.716 0.000 0.309 134 D C -1.644 174.618 176.300 -0.064 0.000 1.315 134 D CA -0.934 53.032 54.000 -0.056 0.000 0.780 134 D CB 0.301 41.070 40.800 -0.051 0.000 1.312 134 D HN -0.084 nan 8.370 nan 0.000 0.437 135 L N 1.353 122.492 121.223 -0.140 0.000 2.312 135 L HA 0.405 4.316 4.340 -0.716 0.000 0.287 135 L C -1.538 175.209 176.870 -0.204 0.000 1.091 135 L CA -1.630 53.014 54.840 -0.327 0.000 0.846 135 L CB 0.783 42.589 42.059 -0.421 0.000 1.219 135 L HN 0.286 nan 8.230 nan 0.000 0.439 136 P HA -0.070 nan 4.420 nan 0.000 0.236 136 P C 0.228 177.503 177.300 -0.042 0.000 1.177 136 P CA 0.791 63.854 63.100 -0.061 0.000 0.773 136 P CB 0.283 31.971 31.700 -0.019 0.000 0.878 137 N N -0.736 117.926 118.700 -0.064 0.000 2.433 137 N HA 0.254 4.564 4.740 -0.716 0.000 0.270 137 N C -0.124 175.386 175.510 0.001 0.000 1.354 137 N CA -0.246 52.801 53.050 -0.005 0.000 0.889 137 N CB 0.539 39.043 38.487 0.028 0.000 1.285 137 N HN -0.086 nan 8.380 nan 0.000 0.503 138 A N 0.485 123.261 122.820 -0.073 0.000 2.310 138 A HA 0.509 4.399 4.320 -0.716 0.000 0.260 138 A C -0.185 177.400 177.584 0.002 0.000 1.112 138 A CA -0.198 51.761 52.037 -0.130 0.000 0.804 138 A CB 0.108 18.992 19.000 -0.192 0.000 1.081 138 A HN 0.361 nan 8.150 nan 0.000 0.499 139 F N -1.461 118.502 119.950 0.021 0.000 2.572 139 F HA 0.601 4.698 4.527 -0.715 0.000 0.342 139 F C -0.357 175.448 175.800 0.008 0.000 1.064 139 F CA -1.631 56.375 58.000 0.010 0.000 1.008 139 F CB 0.286 39.290 39.000 0.007 0.000 1.303 139 F HN 0.362 nan 8.300 nan 0.000 0.492 140 D N 0.230 120.767 120.400 0.228 0.000 2.414 140 D HA 0.484 4.694 4.640 -0.716 0.000 0.242 140 D C 0.295 176.674 176.300 0.131 0.000 1.129 140 D CA 0.677 54.748 54.000 0.118 0.000 0.885 140 D CB 1.200 42.060 40.800 0.100 0.000 1.198 140 D HN 0.994 nan 8.370 nan 0.000 0.437 141 G N 0.753 109.581 108.800 0.047 0.000 2.441 141 G HA2 0.337 3.868 3.960 -0.716 0.000 0.294 141 G HA3 0.337 3.868 3.960 -0.716 0.000 0.294 141 G C -2.631 172.270 174.900 0.002 0.000 1.393 141 G CA -0.788 44.331 45.100 0.031 0.000 0.796 141 G HN 0.216 nan 8.290 nan 0.000 0.494 142 P HA 0.258 nan 4.420 nan 0.000 0.255 142 P C 0.320 177.610 177.300 -0.017 0.000 1.248 142 P CA 0.105 63.200 63.100 -0.007 0.000 0.807 142 P CB 0.427 32.124 31.700 -0.005 0.000 1.150 143 I N 0.730 121.280 120.570 -0.032 0.000 2.395 143 I HA 0.119 3.860 4.170 -0.716 0.000 0.289 143 I C 0.525 176.635 176.117 -0.012 0.000 1.023 143 I CA -0.102 61.180 61.300 -0.029 0.000 1.350 143 I CB 0.401 38.369 38.000 -0.053 0.000 1.409 143 I HN -0.247 nan 8.210 nan 0.000 0.507 144 T N 7.881 122.435 114.554 -0.001 0.000 2.738 144 T HA 0.367 4.288 4.350 -0.716 0.000 0.293 144 T C 0.375 175.088 174.700 0.022 0.000 0.913 144 T CA 0.055 62.161 62.100 0.009 0.000 1.103 144 T CB -0.258 68.615 68.868 0.009 0.000 0.880 144 T HN 0.253 nan 8.240 nan 0.000 0.526 145 I N 3.785 124.371 120.570 0.026 0.000 2.339 145 I HA 0.263 4.004 4.170 -0.716 0.000 0.290 145 I C 0.523 176.668 176.117 0.047 0.000 0.994 145 I CA -0.488 60.838 61.300 0.043 0.000 1.191 145 I CB 1.455 39.478 38.000 0.039 0.000 1.343 145 I HN 0.464 nan 8.210 nan 0.000 0.458 146 T N 6.954 121.543 114.554 0.059 0.000 2.824 146 T HA 0.612 4.532 4.350 -0.716 0.000 0.280 146 T C -0.106 174.653 174.700 0.100 0.000 0.995 146 T CA -0.400 61.744 62.100 0.073 0.000 1.009 146 T CB 1.388 70.288 68.868 0.054 0.000 0.955 146 T HN 0.262 nan 8.240 nan 0.000 0.452 147 I N 2.816 123.472 120.570 0.142 0.000 2.389 147 I HA 0.422 4.163 4.170 -0.716 0.000 0.288 147 I C -0.640 175.594 176.117 0.194 0.000 0.999 147 I CA -1.060 60.348 61.300 0.181 0.000 1.129 147 I CB 1.777 39.901 38.000 0.207 0.000 1.288 147 I HN 0.262 nan 8.210 nan 0.000 0.444 148 V N 6.618 126.621 119.914 0.148 0.000 2.384 148 V HA 0.357 4.048 4.120 -0.716 0.000 0.287 148 V C 0.216 176.386 176.094 0.126 0.000 1.020 148 V CA -0.743 61.631 62.300 0.124 0.000 0.850 148 V CB 1.190 33.060 31.823 0.078 0.000 0.987 148 V HN 0.699 nan 8.190 nan 0.000 0.436 149 N N 3.227 122.012 118.700 0.141 0.000 2.448 149 N HA 0.251 4.562 4.740 -0.716 0.000 0.274 149 N C 1.137 176.701 175.510 0.090 0.000 1.239 149 N CA -0.714 52.401 53.050 0.109 0.000 0.982 149 N CB 1.303 39.858 38.487 0.114 0.000 1.199 149 N HN 0.686 nan 8.380 nan 0.000 0.576 150 R N 0.303 120.851 120.500 0.079 0.000 2.241 150 R HA -0.095 3.816 4.340 -0.716 0.000 0.224 150 R C 0.848 177.182 176.300 0.057 0.000 1.101 150 R CA 1.609 57.753 56.100 0.073 0.000 0.995 150 R CB -0.457 29.890 30.300 0.078 0.000 0.870 150 R HN 0.556 nan 8.270 nan 0.000 0.463 151 D N -0.429 120.005 120.400 0.056 0.000 2.355 151 D HA 0.050 4.260 4.640 -0.716 0.000 0.218 151 D C 1.210 177.527 176.300 0.028 0.000 1.004 151 D CA 0.797 54.822 54.000 0.041 0.000 0.880 151 D CB -0.046 40.781 40.800 0.046 0.000 0.911 151 D HN 0.431 nan 8.370 nan 0.000 0.528 152 G N -0.217 108.602 108.800 0.032 0.000 2.175 152 G HA2 -0.258 3.272 3.960 -0.716 0.000 0.244 152 G HA3 -0.258 3.272 3.960 -0.716 0.000 0.244 152 G C 0.402 175.288 174.900 -0.024 0.000 0.982 152 G CA 0.341 45.447 45.100 0.011 0.000 0.641 152 G HN 0.461 nan 8.290 nan 0.000 0.527 153 T N 2.489 117.017 114.554 -0.044 0.000 2.888 153 T HA 0.426 4.346 4.350 -0.716 0.000 0.301 153 T C 0.675 175.235 174.700 -0.234 0.000 1.001 153 T CA 0.044 62.030 62.100 -0.189 0.000 1.147 153 T CB 0.694 69.384 68.868 -0.298 0.000 0.931 153 T HN 0.322 nan 8.240 nan 0.000 0.541 154 R N 3.101 123.442 120.500 -0.265 0.000 2.196 154 R HA 0.222 4.133 4.340 -0.716 0.000 0.340 154 R C -0.970 175.160 176.300 -0.283 0.000 1.043 154 R CA -0.325 55.674 56.100 -0.168 0.000 0.883 154 R CB 0.513 30.761 30.300 -0.087 0.000 1.078 154 R HN 0.629 nan 8.270 nan 0.000 0.462 155 Y N 1.693 122.003 120.300 0.018 0.000 2.341 155 Y HA 0.243 4.363 4.550 -0.717 0.000 0.340 155 Y C 0.434 176.341 175.900 0.012 0.000 0.997 155 Y CA -0.664 57.444 58.100 0.014 0.000 1.149 155 Y CB 1.466 39.935 38.460 0.015 0.000 1.171 155 Y HN 0.178 nan 8.280 nan 0.000 0.494 156 V N 4.646 124.636 119.914 0.127 0.000 2.513 156 V HA 0.509 4.200 4.120 -0.716 0.000 0.299 156 V C -0.472 175.660 176.094 0.064 0.000 1.035 156 V CA -0.805 61.537 62.300 0.071 0.000 0.889 156 V CB 1.451 33.293 31.823 0.032 0.000 0.988 156 V HN 0.824 nan 8.190 nan 0.000 0.440 157 Q N 2.868 122.694 119.800 0.043 0.000 2.565 157 Q HA 0.682 4.592 4.340 -0.716 0.000 0.294 157 Q C -1.557 174.450 176.000 0.011 0.000 1.005 157 Q CA -1.195 54.623 55.803 0.024 0.000 0.771 157 Q CB 2.843 31.589 28.738 0.014 0.000 1.486 157 Q HN 0.518 nan 8.270 nan 0.000 0.422 158 K N -0.272 120.130 120.400 0.004 0.000 2.244 158 K HA 0.778 4.669 4.320 -0.716 0.000 0.260 158 K C -0.875 175.715 176.600 -0.017 0.000 0.951 158 K CA -0.038 56.247 56.287 -0.004 0.000 0.826 158 K CB 1.774 34.275 32.500 0.002 0.000 1.108 158 K HN 0.818 nan 8.250 nan 0.000 0.433 159 G N 1.647 110.425 108.800 -0.037 0.000 2.428 159 G HA2 0.361 3.891 3.960 -0.716 0.000 0.305 159 G HA3 0.361 3.891 3.960 -0.716 0.000 0.305 159 G C -1.814 172.998 174.900 -0.147 0.000 1.260 159 G CA -0.406 44.646 45.100 -0.081 0.000 0.853 159 G HN 0.471 nan 8.290 nan 0.000 0.480 160 E N -2.051 117.948 120.200 -0.335 0.000 2.390 160 E HA 0.598 4.518 4.350 -0.716 0.000 0.280 160 E C -0.885 175.120 176.600 -0.991 0.000 0.992 160 E CA -0.663 55.416 56.400 -0.534 0.000 0.790 160 E CB 1.447 30.919 29.700 -0.379 0.000 1.248 160 E HN 0.934 nan 8.360 nan 0.000 0.447 161 Y N 0.093 119.957 120.300 -0.726 0.000 2.491 161 Y HA 0.536 4.659 4.550 -0.712 0.000 0.276 161 Y C 0.236 176.049 175.900 -0.145 0.000 1.041 161 Y CA -0.656 57.088 58.100 -0.593 0.000 1.191 161 Y CB 0.248 38.510 38.460 -0.330 0.000 1.365 161 Y HN 0.192 nan 8.280 nan 0.000 0.566 162 R N 0.895 121.092 120.500 -0.504 0.000 2.490 162 R HA 0.380 4.290 4.340 -0.716 0.000 0.280 162 R C 0.411 176.772 176.300 0.102 0.000 1.077 162 R CA 0.724 56.707 56.100 -0.196 0.000 1.065 162 R CB 1.204 31.304 30.300 -0.333 0.000 1.003 162 R HN 0.272 nan 8.270 nan 0.000 0.470 163 T N 0.075 114.692 114.554 0.106 0.000 3.041 163 T HA 0.054 3.974 4.350 -0.716 0.000 0.276 163 T C -0.211 174.518 174.700 0.048 0.000 0.948 163 T CA -0.177 61.989 62.100 0.110 0.000 0.885 163 T CB 0.179 69.120 68.868 0.121 0.000 1.175 163 T HN 0.397 nan 8.240 nan 0.000 0.529 164 N N 2.466 121.186 118.700 0.033 0.000 2.426 164 N HA 0.285 4.595 4.740 -0.716 0.000 0.257 164 N C -1.860 173.662 175.510 0.021 0.000 1.002 164 N CA -1.994 51.067 53.050 0.019 0.000 0.942 164 N CB 2.228 40.722 38.487 0.012 0.000 1.112 164 N HN 0.083 nan 8.380 nan 0.000 0.499 165 P HA -0.082 nan 4.420 nan 0.000 0.220 165 P C 0.342 177.674 177.300 0.053 0.000 1.148 165 P CA 1.167 64.287 63.100 0.034 0.000 0.803 165 P CB 0.488 32.196 31.700 0.013 0.000 0.782 166 E N -0.298 119.920 120.200 0.030 0.000 2.274 166 E HA -0.121 3.800 4.350 -0.716 0.000 0.194 166 E C 1.332 177.974 176.600 0.069 0.000 0.996 166 E CA 0.639 57.064 56.400 0.042 0.000 0.840 166 E CB -0.249 29.457 29.700 0.011 0.000 0.772 166 E HN 0.326 nan 8.360 nan 0.000 0.491 167 D N 0.578 121.007 120.400 0.047 0.000 2.162 167 D HA -0.011 4.200 4.640 -0.716 0.000 0.205 167 D C 2.028 178.348 176.300 0.034 0.000 0.964 167 D CA 0.616 54.638 54.000 0.036 0.000 0.847 167 D CB 0.062 40.870 40.800 0.013 0.000 0.988 167 D HN 0.155 nan 8.370 nan 0.000 0.480 168 I N -0.063 120.527 120.570 0.033 0.000 2.202 168 I HA -0.183 3.558 4.170 -0.716 0.000 0.242 168 I C 1.491 177.640 176.117 0.055 0.000 1.091 168 I CA 0.662 61.972 61.300 0.017 0.000 1.368 168 I CB -0.123 37.886 38.000 0.015 0.000 1.058 168 I HN -0.016 nan 8.210 nan 0.000 0.410 169 Y N 0.000 120.290 120.300 -0.017 0.000 2.660 169 Y HA 0.000 4.120 4.550 -0.716 0.000 0.201 169 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 169 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 169 Y HN 0.000 nan 8.280 nan 0.000 0.758