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 1x27_1_A DATA FIRST_RESID 64 DATA SEQUENCE NLVIALHSYE PSHDGDLGFE KGEQLRILEQ SGEWWKAQSL TTGQEGFIPF DATA SEQUENCE NFVAKANSLE PEPWFFKNLS RKDAERQLLA PGNTHGSFLI RESESTAGSF DATA SEQUENCE SLSVRDFDQN QGEVVKHYKI RNLDNGGFYI SPRITFPGLH ELVRHYTNAS DATA SEQUENCE DGLCTRLSRP CQT 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 64 N HA 0.000 nan 4.740 nan 0.000 0.220 64 N C 0.000 175.493 175.510 -0.029 0.000 1.280 64 N CA 0.000 53.023 53.050 -0.046 0.000 0.885 64 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 65 L N 2.702 123.906 121.223 -0.032 0.000 2.257 65 L HA 0.634 4.974 4.340 0.000 0.000 0.290 65 L C -0.054 176.797 176.870 -0.032 0.000 1.044 65 L CA -0.752 54.071 54.840 -0.028 0.000 0.810 65 L CB 1.110 43.149 42.059 -0.034 0.000 1.193 65 L HN 0.123 nan 8.230 nan 0.000 0.425 66 V N 3.410 123.316 119.914 -0.012 0.000 3.093 66 V HA 0.654 4.774 4.120 0.000 0.000 0.320 66 V C -0.359 175.707 176.094 -0.046 0.000 1.093 66 V CA -0.869 61.423 62.300 -0.012 0.000 1.016 66 V CB 1.871 33.726 31.823 0.053 0.000 1.096 66 V HN 0.783 nan 8.190 nan 0.000 0.452 67 I N 1.042 121.579 120.570 -0.055 0.000 2.582 67 I HA 0.803 4.973 4.170 0.000 0.000 0.292 67 I C 0.201 176.267 176.117 -0.085 0.000 1.066 67 I CA -0.916 60.347 61.300 -0.062 0.000 1.053 67 I CB 1.734 39.711 38.000 -0.038 0.000 1.241 67 I HN 1.079 nan 8.210 nan 0.000 0.421 68 A N 7.091 129.857 122.820 -0.090 0.000 2.409 68 A HA 0.414 4.734 4.320 0.000 0.000 0.267 68 A C 0.467 178.041 177.584 -0.016 0.000 1.127 68 A CA -0.297 51.708 52.037 -0.053 0.000 0.795 68 A CB 0.309 19.329 19.000 0.033 0.000 1.061 68 A HN 0.890 nan 8.150 nan 0.000 0.502 69 L N 1.570 122.733 121.223 -0.100 0.000 2.375 69 L HA 0.143 4.483 4.340 0.000 0.000 0.215 69 L C 0.621 177.241 176.870 -0.417 0.000 1.108 69 L CA 0.733 55.390 54.840 -0.305 0.000 0.830 69 L CB -0.393 41.369 42.059 -0.495 0.000 0.959 69 L HN 0.850 nan 8.230 nan 0.000 0.457 70 H N -2.803 116.271 119.070 0.005 0.000 2.977 70 H HA 0.398 4.954 4.556 0.000 0.000 0.350 70 H C -0.656 174.827 175.328 0.257 0.000 1.238 70 H CA -0.884 55.158 56.048 -0.011 0.000 1.124 70 H CB 1.531 31.074 29.762 -0.365 0.000 1.866 70 H HN -0.225 nan 8.280 nan 0.000 0.550 71 S N 0.419 116.319 115.700 0.333 0.000 2.616 71 S HA 0.271 4.741 4.470 0.000 0.000 0.277 71 S C -1.435 173.274 174.600 0.182 0.000 1.234 71 S CA -0.482 57.863 58.200 0.242 0.000 1.028 71 S CB 0.758 64.032 63.200 0.124 0.000 0.988 71 S HN 0.404 nan 8.310 nan 0.000 0.522 72 Y N 1.608 121.646 120.300 -0.436 0.000 2.373 72 Y HA 0.382 4.932 4.550 0.000 0.000 0.336 72 Y C -0.512 175.150 175.900 -0.397 0.000 0.979 72 Y CA -0.912 56.868 58.100 -0.533 0.000 1.080 72 Y CB 1.147 38.883 38.460 -1.207 0.000 1.190 72 Y HN 0.711 nan 8.280 nan 0.000 0.446 73 E N 7.664 127.364 120.200 -0.834 0.000 2.174 73 E HA 0.414 4.764 4.350 0.000 0.000 0.282 73 E C -2.619 173.416 176.600 -0.942 0.000 0.992 73 E CA -2.415 53.598 56.400 -0.645 0.000 0.803 73 E CB 1.080 30.556 29.700 -0.373 0.000 1.090 73 E HN 0.399 nan 8.360 nan 0.000 0.396 74 P HA -0.085 nan 4.420 nan 0.000 0.262 74 P C -0.406 176.697 177.300 -0.327 0.000 1.182 74 P CA 0.462 63.350 63.100 -0.353 0.000 0.761 74 P CB 0.906 32.521 31.700 -0.142 0.000 0.795 75 S N 1.908 117.430 115.700 -0.296 0.000 3.249 75 S HA 0.076 4.546 4.470 0.000 0.000 0.237 75 S C 0.215 174.707 174.600 -0.180 0.000 1.007 75 S CA -0.177 57.852 58.200 -0.284 0.000 0.811 75 S CB -0.586 62.367 63.200 -0.413 0.000 0.832 75 S HN 0.476 nan 8.310 nan 0.000 0.573 76 H N 2.703 121.738 119.070 -0.057 0.000 2.646 76 H HA 0.434 4.990 4.556 0.000 0.000 0.325 76 H C -0.689 174.591 175.328 -0.078 0.000 1.075 76 H CA -0.528 55.457 56.048 -0.106 0.000 1.421 76 H CB 0.433 30.053 29.762 -0.237 0.000 1.461 76 H HN 0.279 nan 8.280 nan 0.000 0.525 77 D N 2.274 122.710 120.400 0.060 0.000 2.502 77 D HA -0.011 4.629 4.640 0.000 0.000 0.249 77 D C 1.213 177.542 176.300 0.048 0.000 1.188 77 D CA 1.721 55.741 54.000 0.033 0.000 0.890 77 D CB 0.026 40.835 40.800 0.015 0.000 1.140 77 D HN 0.913 nan 8.370 nan 0.000 0.505 78 G N 3.505 112.351 108.800 0.078 0.000 2.255 78 G HA2 -0.202 3.758 3.960 0.000 0.000 0.196 78 G HA3 -0.202 3.758 3.960 0.000 0.000 0.196 78 G C 0.114 175.139 174.900 0.208 0.000 0.998 78 G CA -0.071 45.115 45.100 0.144 0.000 0.656 78 G HN 0.588 nan 8.290 nan 0.000 0.490 79 D N 0.157 120.657 120.400 0.168 0.000 2.382 79 D HA 0.460 5.100 4.640 0.000 0.000 0.240 79 D C 0.242 176.677 176.300 0.225 0.000 1.146 79 D CA 0.097 54.246 54.000 0.249 0.000 0.897 79 D CB 1.571 42.518 40.800 0.245 0.000 1.197 79 D HN 0.326 nan 8.370 nan 0.000 0.432 80 L N 1.496 122.906 121.223 0.311 0.000 2.294 80 L HA 0.502 4.842 4.340 0.000 0.000 0.283 80 L C 0.294 177.386 176.870 0.369 0.000 1.015 80 L CA -0.293 54.714 54.840 0.278 0.000 0.831 80 L CB 1.114 43.337 42.059 0.273 0.000 1.217 80 L HN 0.323 nan 8.230 nan 0.000 0.420 81 G N 3.827 112.744 108.800 0.195 0.000 2.539 81 G HA2 0.500 4.460 3.960 0.000 0.000 0.258 81 G HA3 0.500 4.460 3.960 0.000 0.000 0.258 81 G C -1.050 173.962 174.900 0.186 0.000 1.202 81 G CA -0.189 44.941 45.100 0.051 0.000 0.851 81 G HN 0.733 nan 8.290 nan 0.000 0.556 82 F N -2.028 118.037 119.950 0.192 0.000 2.703 82 F HA 0.589 5.116 4.527 0.000 0.000 0.308 82 F C -0.695 175.200 175.800 0.158 0.000 1.126 82 F CA -1.499 56.597 58.000 0.160 0.000 0.959 82 F CB 0.952 40.054 39.000 0.170 0.000 1.297 82 F HN 0.481 nan 8.300 nan 0.000 0.441 83 E N 0.991 121.402 120.200 0.352 0.000 2.250 83 E HA 0.294 4.644 4.350 0.000 0.000 0.265 83 E C -1.003 175.777 176.600 0.300 0.000 1.033 83 E CA -1.362 55.186 56.400 0.246 0.000 0.888 83 E CB 1.659 31.447 29.700 0.147 0.000 1.151 83 E HN 0.628 nan 8.360 nan 0.000 0.412 84 K N 0.019 120.549 120.400 0.217 0.000 2.527 84 K HA -0.021 4.299 4.320 0.000 0.000 0.278 84 K C 0.865 177.534 176.600 0.116 0.000 0.981 84 K CA 1.220 57.610 56.287 0.172 0.000 1.009 84 K CB 0.056 32.624 32.500 0.114 0.000 0.895 84 K HN 0.724 nan 8.250 nan 0.000 0.493 85 G N 2.136 110.981 108.800 0.075 0.000 2.220 85 G HA2 -0.383 3.577 3.960 0.000 0.000 0.269 85 G HA3 -0.383 3.577 3.960 0.000 0.000 0.269 85 G C 0.090 175.017 174.900 0.044 0.000 0.977 85 G CA 0.791 45.916 45.100 0.041 0.000 0.634 85 G HN 0.776 nan 8.290 nan 0.000 0.539 86 E N 0.817 121.065 120.200 0.080 0.000 2.415 86 E HA 0.289 4.639 4.350 0.000 0.000 0.262 86 E C 0.387 176.994 176.600 0.011 0.000 1.038 86 E CA -0.146 56.295 56.400 0.070 0.000 0.921 86 E CB 0.288 30.073 29.700 0.141 0.000 0.950 86 E HN 0.328 nan 8.360 nan 0.000 0.438 87 Q N 3.021 122.826 119.800 0.009 0.000 2.259 87 Q HA 0.419 4.759 4.340 0.000 0.000 0.249 87 Q C -0.541 175.445 176.000 -0.023 0.000 0.914 87 Q CA -0.225 55.570 55.803 -0.013 0.000 0.904 87 Q CB 1.339 30.076 28.738 -0.002 0.000 1.213 87 Q HN 0.491 nan 8.270 nan 0.000 0.428 88 L N 1.937 123.134 121.223 -0.044 0.000 2.434 88 L HA 0.539 4.879 4.340 0.000 0.000 0.260 88 L C -0.612 176.246 176.870 -0.019 0.000 0.983 88 L CA -1.045 53.771 54.840 -0.040 0.000 0.820 88 L CB 2.397 44.393 42.059 -0.104 0.000 1.361 88 L HN 0.564 nan 8.230 nan 0.000 0.410 89 R N 1.890 122.387 120.500 -0.006 0.000 2.445 89 R HA 0.683 5.023 4.340 0.000 0.000 0.308 89 R C -1.059 175.245 176.300 0.006 0.000 0.961 89 R CA -0.665 55.432 56.100 -0.005 0.000 0.862 89 R CB 1.239 31.533 30.300 -0.009 0.000 1.144 89 R HN 0.270 nan 8.270 nan 0.000 0.447 90 I N 5.055 125.630 120.570 0.008 0.000 2.395 90 I HA 0.077 4.247 4.170 0.000 0.000 0.289 90 I C 0.905 177.001 176.117 -0.035 0.000 1.023 90 I CA -0.488 60.820 61.300 0.014 0.000 1.350 90 I CB 1.016 39.013 38.000 -0.004 0.000 1.409 90 I HN 0.860 nan 8.210 nan 0.000 0.507 91 L N 4.295 125.500 121.223 -0.030 0.000 2.388 91 L HA 0.258 4.598 4.340 0.000 0.000 0.209 91 L C 0.528 177.365 176.870 -0.055 0.000 1.061 91 L CA 0.495 55.308 54.840 -0.045 0.000 0.834 91 L CB 0.259 42.292 42.059 -0.043 0.000 1.029 91 L HN 0.594 nan 8.230 nan 0.000 0.473 92 E N -0.478 119.696 120.200 -0.043 0.000 2.331 92 E HA 0.264 4.614 4.350 0.000 0.000 0.275 92 E C -1.075 175.471 176.600 -0.089 0.000 0.895 92 E CA -0.359 56.021 56.400 -0.034 0.000 0.753 92 E CB 1.981 31.722 29.700 0.068 0.000 1.216 92 E HN 0.008 nan 8.360 nan 0.000 0.434 93 Q N 1.273 120.947 119.800 -0.210 0.000 2.842 93 Q HA 0.187 4.527 4.340 0.000 0.000 0.323 93 Q C -0.462 175.533 176.000 -0.008 0.000 1.111 93 Q CA -0.166 55.373 55.803 -0.440 0.000 1.047 93 Q CB 1.077 29.385 28.738 -0.716 0.000 1.280 93 Q HN 0.231 nan 8.270 nan 0.000 0.475 94 S N 0.881 116.732 115.700 0.252 0.000 4.053 94 S HA 0.200 4.670 4.470 0.000 0.000 0.184 94 S C 1.192 175.942 174.600 0.250 0.000 1.324 94 S CA 0.644 58.989 58.200 0.241 0.000 0.956 94 S CB -0.826 62.541 63.200 0.278 0.000 1.503 94 S HN 0.898 nan 8.310 nan 0.000 0.440 95 G N 2.574 111.484 108.800 0.182 0.000 2.815 95 G HA2 -0.430 3.530 3.960 0.000 0.000 0.326 95 G HA3 -0.430 3.530 3.960 0.000 0.000 0.326 95 G C 0.828 175.711 174.900 -0.028 0.000 1.191 95 G CA 0.729 45.873 45.100 0.075 0.000 0.965 95 G HN 0.590 nan 8.290 nan 0.000 0.564 96 E N -0.117 120.029 120.200 -0.090 0.000 2.107 96 E HA 0.026 4.376 4.350 0.000 0.000 0.191 96 E C 0.405 176.788 176.600 -0.361 0.000 0.982 96 E CA 0.507 56.738 56.400 -0.281 0.000 0.809 96 E CB 0.100 29.691 29.700 -0.182 0.000 0.756 96 E HN 0.524 nan 8.360 nan 0.000 0.459 97 W N -0.282 121.084 121.300 0.111 0.000 2.606 97 W HA 0.351 5.011 4.660 0.000 0.000 0.332 97 W C -0.924 175.935 176.519 0.566 0.000 1.052 97 W CA -0.891 56.580 57.345 0.209 0.000 1.223 97 W CB 0.782 30.313 29.460 0.118 0.000 1.383 97 W HN -0.032 nan 8.180 nan 0.000 0.524 98 W N 2.557 124.162 121.300 0.507 0.000 2.587 98 W HA 0.398 5.058 4.660 0.000 0.000 0.324 98 W C -0.176 176.530 176.519 0.312 0.000 1.040 98 W CA -2.307 55.255 57.345 0.361 0.000 1.222 98 W CB 1.158 30.737 29.460 0.199 0.000 1.381 98 W HN 0.114 nan 8.180 nan 0.000 0.483 99 K N 2.316 122.899 120.400 0.306 0.000 2.322 99 K HA 0.590 4.910 4.320 0.000 0.000 0.283 99 K C -0.367 176.214 176.600 -0.032 0.000 1.042 99 K CA 0.295 56.431 56.287 -0.252 0.000 0.958 99 K CB 0.504 32.834 32.500 -0.285 0.000 0.984 99 K HN 0.511 nan 8.250 nan 0.000 0.473 100 A N 3.528 126.317 122.820 -0.052 0.000 2.567 100 A HA 0.537 4.857 4.320 0.000 0.000 0.289 100 A C -1.635 175.947 177.584 -0.004 0.000 1.177 100 A CA -0.731 51.317 52.037 0.017 0.000 0.694 100 A CB 1.602 20.653 19.000 0.085 0.000 1.292 100 A HN 0.657 nan 8.150 nan 0.000 0.425 101 Q N 0.377 120.182 119.800 0.009 0.000 2.305 101 Q HA 0.511 4.851 4.340 0.000 0.000 0.271 101 Q C -1.014 175.000 176.000 0.024 0.000 1.046 101 Q CA -0.384 55.426 55.803 0.013 0.000 0.798 101 Q CB 2.054 30.792 28.738 -0.001 0.000 1.286 101 Q HN 0.873 nan 8.270 nan 0.000 0.435 102 S N 3.952 119.679 115.700 0.044 0.000 2.510 102 S HA 0.217 4.687 4.470 0.000 0.000 0.279 102 S C 0.637 175.257 174.600 0.035 0.000 1.284 102 S CA -0.349 57.882 58.200 0.051 0.000 1.059 102 S CB 0.165 63.416 63.200 0.085 0.000 0.901 102 S HN 0.665 nan 8.310 nan 0.000 0.491 103 L N 5.041 126.280 121.223 0.027 0.000 2.737 103 L HA 0.194 4.534 4.340 0.000 0.000 0.236 103 L C 0.966 177.853 176.870 0.027 0.000 1.219 103 L CA -0.040 54.812 54.840 0.020 0.000 1.021 103 L CB -0.704 41.361 42.059 0.011 0.000 1.291 103 L HN 0.707 nan 8.230 nan 0.000 0.470 104 T N -2.788 111.789 114.554 0.039 0.000 3.010 104 T HA -0.003 4.347 4.350 0.000 0.000 0.253 104 T C 1.523 176.249 174.700 0.042 0.000 0.939 104 T CA 0.851 62.976 62.100 0.042 0.000 0.910 104 T CB 0.676 69.578 68.868 0.057 0.000 1.226 104 T HN 0.402 nan 8.240 nan 0.000 0.508 105 T N -1.592 112.990 114.554 0.047 0.000 3.041 105 T HA 0.449 4.799 4.350 0.000 0.000 0.276 105 T C 1.908 176.629 174.700 0.036 0.000 0.948 105 T CA 1.056 63.182 62.100 0.043 0.000 0.885 105 T CB 0.324 69.225 68.868 0.054 0.000 1.175 105 T HN 0.443 nan 8.240 nan 0.000 0.529 106 G N 1.699 110.519 108.800 0.034 0.000 2.257 106 G HA2 -0.318 3.642 3.960 0.000 0.000 0.267 106 G HA3 -0.318 3.642 3.960 0.000 0.000 0.267 106 G C 0.006 174.922 174.900 0.026 0.000 0.984 106 G CA 0.606 45.721 45.100 0.025 0.000 0.626 106 G HN 0.735 nan 8.290 nan 0.000 0.540 107 Q N 1.102 120.924 119.800 0.037 0.000 2.327 107 Q HA 0.493 4.833 4.340 0.000 0.000 0.254 107 Q C 0.502 176.527 176.000 0.041 0.000 0.952 107 Q CA 0.486 56.311 55.803 0.037 0.000 0.884 107 Q CB 0.578 29.344 28.738 0.047 0.000 1.224 107 Q HN 0.791 nan 8.270 nan 0.000 0.422 108 E N 0.503 120.716 120.200 0.023 0.000 2.320 108 E HA 0.849 5.199 4.350 0.000 0.000 0.264 108 E C -0.332 176.260 176.600 -0.015 0.000 0.923 108 E CA -1.138 55.264 56.400 0.004 0.000 0.796 108 E CB 1.982 31.664 29.700 -0.030 0.000 1.262 108 E HN 0.632 nan 8.360 nan 0.000 0.428 109 G N 0.381 109.146 108.800 -0.057 0.000 2.364 109 G HA2 0.324 4.284 3.960 0.000 0.000 0.286 109 G HA3 0.324 4.284 3.960 0.000 0.000 0.286 109 G C -1.824 172.949 174.900 -0.213 0.000 1.241 109 G CA -1.024 44.007 45.100 -0.115 0.000 0.887 109 G HN 0.317 nan 8.290 nan 0.000 0.484 110 F N 0.896 120.971 119.950 0.208 0.000 2.404 110 F HA 0.736 5.263 4.527 0.000 0.000 0.339 110 F C 0.840 176.898 175.800 0.430 0.000 1.105 110 F CA -0.516 57.665 58.000 0.301 0.000 1.087 110 F CB 1.665 40.786 39.000 0.203 0.000 1.143 110 F HN 0.515 nan 8.300 nan 0.000 0.491 111 I N 1.266 122.230 120.570 0.656 0.000 2.828 111 I HA 0.655 4.825 4.170 0.000 0.000 0.302 111 I C -2.902 173.348 176.117 0.223 0.000 1.101 111 I CA -2.816 58.769 61.300 0.476 0.000 1.031 111 I CB 2.470 40.691 38.000 0.368 0.000 1.231 111 I HN 0.203 nan 8.210 nan 0.000 0.427 112 P HA 0.092 nan 4.420 nan 0.000 0.282 112 P C 0.335 177.302 177.300 -0.556 0.000 1.262 112 P CA -0.204 62.377 63.100 -0.865 0.000 0.773 112 P CB 0.688 31.622 31.700 -1.277 0.000 0.879 113 F N 4.510 123.935 119.950 -0.875 0.000 2.293 113 F HA -0.125 4.402 4.527 0.000 0.000 0.300 113 F C 1.369 176.814 175.800 -0.593 0.000 1.086 113 F CA 1.016 58.337 58.000 -1.132 0.000 1.375 113 F CB -1.591 36.197 39.000 -2.021 0.000 1.045 113 F HN 0.185 nan 8.300 nan 0.000 0.516 114 N N -0.429 117.512 118.700 -1.265 0.000 2.449 114 N HA -0.134 4.606 4.740 0.000 0.000 0.191 114 N C 0.602 176.021 175.510 -0.151 0.000 1.161 114 N CA 0.335 52.900 53.050 -0.808 0.000 0.863 114 N CB -0.903 37.154 38.487 -0.717 0.000 0.980 114 N HN 0.323 nan 8.380 nan 0.000 0.458 115 F N 0.911 120.653 119.950 -0.347 0.000 2.695 115 F HA 0.234 4.761 4.527 0.000 0.000 0.303 115 F C 0.962 176.691 175.800 -0.118 0.000 1.091 115 F CA -0.667 57.286 58.000 -0.078 0.000 1.300 115 F CB 0.262 39.342 39.000 0.134 0.000 1.071 115 F HN -0.083 nan 8.300 nan 0.000 0.578 116 V N -2.648 117.225 119.914 -0.069 0.000 3.159 116 V HA 0.982 5.102 4.120 0.000 0.000 0.308 116 V C -0.949 175.104 176.094 -0.067 0.000 1.190 116 V CA -1.300 60.941 62.300 -0.098 0.000 1.037 116 V CB 1.366 33.112 31.823 -0.128 0.000 1.060 116 V HN -0.066 nan 8.190 nan 0.000 0.437 117 A N 1.291 124.094 122.820 -0.028 0.000 2.486 117 A HA 0.744 5.064 4.320 0.000 0.000 0.300 117 A C -0.507 177.072 177.584 -0.009 0.000 1.048 117 A CA -0.981 51.064 52.037 0.013 0.000 0.696 117 A CB 1.447 20.453 19.000 0.011 0.000 1.278 117 A HN 0.932 nan 8.150 nan 0.000 0.405 118 K N 0.944 121.327 120.400 -0.029 0.000 2.472 118 K HA 0.232 4.552 4.320 0.000 0.000 0.280 118 K C 0.827 177.245 176.600 -0.302 0.000 1.028 118 K CA 0.751 56.924 56.287 -0.189 0.000 1.045 118 K CB 0.643 32.944 32.500 -0.332 0.000 0.902 118 K HN 0.743 nan 8.250 nan 0.000 0.478 119 A N 3.767 126.467 122.820 -0.200 0.000 2.470 119 A HA 0.080 4.400 4.320 0.000 0.000 0.251 119 A C 0.168 177.671 177.584 -0.134 0.000 1.245 119 A CA -0.294 51.658 52.037 -0.141 0.000 0.932 119 A CB -0.018 18.941 19.000 -0.070 0.000 1.037 119 A HN 0.685 nan 8.150 nan 0.000 0.522 120 N N 0.490 119.082 118.700 -0.181 0.000 2.297 120 N HA 0.176 4.916 4.740 0.000 0.000 0.232 120 N C 0.528 176.007 175.510 -0.052 0.000 1.311 120 N CA 0.423 53.416 53.050 -0.094 0.000 0.897 120 N CB 0.290 38.742 38.487 -0.058 0.000 1.137 120 N HN 0.187 nan 8.380 nan 0.000 0.449 121 S N -0.269 115.410 115.700 -0.035 0.000 2.584 121 S HA 0.134 4.604 4.470 0.000 0.000 0.270 121 S C 1.385 175.924 174.600 -0.101 0.000 1.346 121 S CA -0.485 57.683 58.200 -0.054 0.000 1.018 121 S CB 0.147 63.313 63.200 -0.057 0.000 0.899 121 S HN 0.421 nan 8.310 nan 0.000 0.542 122 L N 2.418 123.489 121.223 -0.253 0.000 2.102 122 L HA 0.016 4.356 4.340 0.000 0.000 0.202 122 L C 2.401 178.943 176.870 -0.547 0.000 1.076 122 L CA 1.005 55.459 54.840 -0.644 0.000 0.761 122 L CB -0.655 40.618 42.059 -1.311 0.000 0.921 122 L HN 0.666 nan 8.230 nan 0.000 0.444 123 E N 0.256 120.340 120.200 -0.194 0.000 2.136 123 E HA -0.241 4.109 4.350 0.000 0.000 0.202 123 E C -0.685 175.805 176.600 -0.183 0.000 1.019 123 E CA 1.736 58.137 56.400 0.003 0.000 0.819 123 E CB -1.335 28.382 29.700 0.028 0.000 0.739 123 E HN 0.395 nan 8.360 nan 0.000 0.458 124 P HA -0.107 nan 4.420 nan 0.000 0.221 124 P C -0.282 176.816 177.300 -0.336 0.000 1.145 124 P CA 0.872 63.844 63.100 -0.214 0.000 0.795 124 P CB 0.102 31.714 31.700 -0.147 0.000 0.775 125 E N -0.237 119.644 120.200 -0.532 0.000 2.414 125 E HA -0.015 4.335 4.350 0.000 0.000 0.263 125 E C -1.531 174.562 176.600 -0.845 0.000 1.000 125 E CA -1.456 54.422 56.400 -0.869 0.000 0.914 125 E CB -0.135 28.542 29.700 -1.705 0.000 0.948 125 E HN 0.146 nan 8.360 nan 0.000 0.444 126 P HA -0.110 nan 4.420 nan 0.000 0.222 126 P C 0.758 177.827 177.300 -0.384 0.000 1.147 126 P CA 1.127 63.993 63.100 -0.390 0.000 0.790 126 P CB 0.086 31.716 31.700 -0.117 0.000 0.780 127 W N -3.914 117.231 121.300 -0.257 0.000 3.008 127 W HA 0.383 5.043 4.660 -0.000 0.000 0.355 127 W C -0.353 176.046 176.519 -0.200 0.000 1.095 127 W CA -0.441 56.759 57.345 -0.242 0.000 1.738 127 W CB -0.687 28.617 29.460 -0.261 0.000 1.091 127 W HN -0.153 nan 8.180 nan 0.000 0.574 128 F N 2.644 122.149 119.950 -0.741 0.000 2.334 128 F HA 0.412 4.939 4.527 -0.000 0.000 0.365 128 F C -1.137 174.314 175.800 -0.581 0.000 1.124 128 F CA -1.626 56.069 58.000 -0.507 0.000 1.166 128 F CB -0.080 38.472 39.000 -0.747 0.000 1.355 128 F HN -0.294 nan 8.300 nan 0.000 0.532 129 F N 6.651 126.302 119.950 -0.498 0.000 2.300 129 F HA 0.310 4.837 4.527 -0.000 0.000 0.364 129 F C 1.250 176.701 175.800 -0.581 0.000 1.090 129 F CA -0.692 57.058 58.000 -0.416 0.000 1.200 129 F CB 0.826 39.695 39.000 -0.217 0.000 1.493 129 F HN 0.468 nan 8.300 nan 0.000 0.518 130 K N 1.828 121.800 120.400 -0.714 0.000 1.981 130 K HA -0.222 4.098 4.320 0.000 0.000 0.228 130 K C 0.472 176.989 176.600 -0.138 0.000 1.050 130 K CA 1.790 57.784 56.287 -0.488 0.000 1.001 130 K CB -0.043 32.381 32.500 -0.126 0.000 0.738 130 K HN 0.373 nan 8.250 nan 0.000 0.447 131 N N 1.492 120.163 118.700 -0.049 0.000 2.819 131 N HA 0.096 4.836 4.740 0.000 0.000 0.284 131 N C -1.142 174.366 175.510 -0.005 0.000 1.196 131 N CA 0.219 53.264 53.050 -0.007 0.000 1.114 131 N CB 0.256 38.748 38.487 0.007 0.000 1.437 131 N HN 0.108 nan 8.380 nan 0.000 0.518 132 L N 0.935 122.155 121.223 -0.006 0.000 2.436 132 L HA 0.327 4.667 4.340 0.000 0.000 0.268 132 L C -0.150 176.722 176.870 0.003 0.000 0.974 132 L CA -0.586 54.249 54.840 -0.009 0.000 0.826 132 L CB 1.830 43.882 42.059 -0.013 0.000 1.291 132 L HN 0.260 nan 8.230 nan 0.000 0.406 133 S N 3.466 119.164 115.700 -0.004 0.000 2.584 133 S HA 0.360 4.830 4.470 0.000 0.000 0.273 133 S C 1.193 175.803 174.600 0.017 0.000 1.311 133 S CA -0.415 57.785 58.200 0.001 0.000 1.034 133 S CB 1.307 64.500 63.200 -0.012 0.000 0.939 133 S HN 0.791 nan 8.310 nan 0.000 0.513 134 R N 1.863 122.371 120.500 0.012 0.000 2.119 134 R HA -0.205 4.135 4.340 0.000 0.000 0.246 134 R C 1.742 178.054 176.300 0.021 0.000 1.146 134 R CA 1.990 58.095 56.100 0.008 0.000 0.962 134 R CB -0.274 29.955 30.300 -0.118 0.000 0.863 134 R HN 0.811 nan 8.270 nan 0.000 0.442 135 K N -0.214 120.176 120.400 -0.017 0.000 2.044 135 K HA -0.077 4.243 4.320 0.000 0.000 0.204 135 K C 1.550 178.150 176.600 0.000 0.000 1.049 135 K CA 1.502 57.781 56.287 -0.012 0.000 0.945 135 K CB -0.528 31.954 32.500 -0.030 0.000 0.724 135 K HN 0.136 nan 8.250 nan 0.000 0.440 136 D N 1.713 122.106 120.400 -0.012 0.000 2.182 136 D HA -0.068 4.572 4.640 0.000 0.000 0.201 136 D C 1.871 178.145 176.300 -0.044 0.000 0.986 136 D CA 1.550 55.530 54.000 -0.033 0.000 0.847 136 D CB -0.073 40.702 40.800 -0.042 0.000 0.942 136 D HN 0.371 nan 8.370 nan 0.000 0.467 137 A N 0.572 123.386 122.820 -0.011 0.000 1.873 137 A HA -0.193 4.127 4.320 0.000 0.000 0.215 137 A C 2.018 179.592 177.584 -0.017 0.000 1.186 137 A CA 1.362 53.384 52.037 -0.025 0.000 0.616 137 A CB -0.517 18.513 19.000 0.049 0.000 0.823 137 A HN 0.181 nan 8.150 nan 0.000 0.442 138 E N -0.865 119.365 120.200 0.052 0.000 2.160 138 E HA -0.214 4.136 4.350 0.000 0.000 0.195 138 E C 2.291 178.882 176.600 -0.015 0.000 0.991 138 E CA 1.141 57.565 56.400 0.040 0.000 0.810 138 E CB -0.091 29.663 29.700 0.090 0.000 0.742 138 E HN 0.363 nan 8.360 nan 0.000 0.466 139 R N 0.373 120.856 120.500 -0.028 0.000 2.073 139 R HA -0.043 4.297 4.340 0.000 0.000 0.229 139 R C 2.278 178.536 176.300 -0.069 0.000 1.120 139 R CA 1.020 57.093 56.100 -0.045 0.000 0.967 139 R CB -0.074 30.199 30.300 -0.044 0.000 0.862 139 R HN 0.101 nan 8.270 nan 0.000 0.436 140 Q N -0.046 119.697 119.800 -0.096 0.000 2.083 140 Q HA -0.009 4.331 4.340 0.000 0.000 0.198 140 Q C 2.193 178.117 176.000 -0.128 0.000 0.969 140 Q CA 1.100 56.822 55.803 -0.136 0.000 0.838 140 Q CB -0.067 28.543 28.738 -0.214 0.000 0.900 140 Q HN 0.346 nan 8.270 nan 0.000 0.436 141 L N 0.146 121.303 121.223 -0.111 0.000 2.056 141 L HA -0.143 4.197 4.340 0.000 0.000 0.207 141 L C 2.171 178.995 176.870 -0.077 0.000 1.078 141 L CA 0.833 55.617 54.840 -0.094 0.000 0.749 141 L CB -0.318 41.694 42.059 -0.078 0.000 0.901 141 L HN 0.158 nan 8.230 nan 0.000 0.433 142 L N -0.521 120.662 121.223 -0.067 0.000 2.552 142 L HA 0.096 4.436 4.340 0.000 0.000 0.227 142 L C 1.377 178.211 176.870 -0.060 0.000 1.146 142 L CA -0.494 54.308 54.840 -0.063 0.000 0.858 142 L CB -0.555 41.472 42.059 -0.054 0.000 0.969 142 L HN 0.122 nan 8.230 nan 0.000 0.451 143 A N 1.251 124.032 122.820 -0.065 0.000 2.448 143 A HA 0.317 4.637 4.320 0.000 0.000 0.239 143 A C -2.034 175.518 177.584 -0.054 0.000 1.080 143 A CA -0.857 51.145 52.037 -0.059 0.000 0.779 143 A CB -0.520 18.439 19.000 -0.068 0.000 1.026 143 A HN -0.027 nan 8.150 nan 0.000 0.499 144 P HA 0.341 nan 4.420 nan 0.000 0.275 144 P C 0.606 177.885 177.300 -0.036 0.000 1.228 144 P CA 1.098 64.177 63.100 -0.035 0.000 0.786 144 P CB 1.110 32.796 31.700 -0.024 0.000 0.927 145 G N 1.371 110.152 108.800 -0.031 0.000 2.179 145 G HA2 -0.168 3.792 3.960 0.000 0.000 0.220 145 G HA3 -0.168 3.792 3.960 0.000 0.000 0.220 145 G C -0.064 174.817 174.900 -0.032 0.000 0.990 145 G CA -0.282 44.803 45.100 -0.026 0.000 0.646 145 G HN 0.644 nan 8.290 nan 0.000 0.517 146 N N -0.559 118.112 118.700 -0.048 0.000 2.405 146 N HA 0.789 5.529 4.740 0.000 0.000 0.285 146 N C -0.107 175.344 175.510 -0.099 0.000 1.262 146 N CA -0.130 52.885 53.050 -0.058 0.000 0.773 146 N CB 2.216 40.663 38.487 -0.066 0.000 1.490 146 N HN 0.386 nan 8.380 nan 0.000 0.486 147 T N -2.847 111.632 114.554 -0.124 0.000 2.626 147 T HA 0.310 4.660 4.350 0.000 0.000 0.299 147 T C -1.187 173.359 174.700 -0.258 0.000 1.181 147 T CA -0.832 61.078 62.100 -0.317 0.000 1.053 147 T CB -0.026 68.601 68.868 -0.401 0.000 1.566 147 T HN 0.499 nan 8.240 nan 0.000 0.486 148 H N 0.237 119.374 119.070 0.111 0.000 3.107 148 H HA 0.441 4.997 4.556 0.000 0.000 0.301 148 H C 1.576 176.962 175.328 0.097 0.000 0.981 148 H CA 0.765 56.884 56.048 0.119 0.000 1.443 148 H CB -0.401 29.451 29.762 0.150 0.000 1.479 148 H HN 1.355 nan 8.280 nan 0.000 0.564 149 G N 1.909 110.815 108.800 0.177 0.000 2.218 149 G HA2 -0.300 3.660 3.960 0.000 0.000 0.216 149 G HA3 -0.300 3.660 3.960 0.000 0.000 0.216 149 G C 0.395 175.422 174.900 0.212 0.000 0.994 149 G CA -0.039 45.155 45.100 0.157 0.000 0.637 149 G HN 0.706 nan 8.290 nan 0.000 0.505 150 S N 0.767 116.563 115.700 0.161 0.000 2.576 150 S HA 0.721 5.191 4.470 0.000 0.000 0.276 150 S C -0.151 174.584 174.600 0.225 0.000 1.339 150 S CA 0.693 58.984 58.200 0.153 0.000 1.039 150 S CB 0.594 63.808 63.200 0.024 0.000 0.902 150 S HN 1.394 nan 8.310 nan 0.000 0.516 151 F N 0.753 120.714 119.950 0.019 0.000 2.831 151 F HA 0.834 5.361 4.527 0.000 0.000 0.318 151 F C -1.762 174.093 175.800 0.091 0.000 1.174 151 F CA -1.617 56.390 58.000 0.012 0.000 0.918 151 F CB 0.613 39.595 39.000 -0.031 0.000 1.364 151 F HN 0.500 nan 8.300 nan 0.000 0.475 152 L N -0.388 120.792 121.223 -0.072 0.000 2.869 152 L HA 0.786 5.126 4.340 0.000 0.000 0.265 152 L C -2.038 174.986 176.870 0.256 0.000 1.011 152 L CA -0.973 53.887 54.840 0.033 0.000 0.913 152 L CB 1.965 44.076 42.059 0.086 0.000 1.490 152 L HN 0.763 nan 8.230 nan 0.000 0.410 153 I N 0.901 121.673 120.570 0.337 0.000 2.509 153 I HA 0.734 4.904 4.170 0.000 0.000 0.293 153 I C -0.624 175.599 176.117 0.177 0.000 1.020 153 I CA -0.647 60.829 61.300 0.294 0.000 1.088 153 I CB 2.101 40.320 38.000 0.365 0.000 1.267 153 I HN 0.862 nan 8.210 nan 0.000 0.430 154 R N 2.780 123.392 120.500 0.187 0.000 2.854 154 R HA 0.599 4.939 4.340 0.000 0.000 0.271 154 R C -0.873 175.609 176.300 0.304 0.000 0.994 154 R CA -1.003 55.163 56.100 0.110 0.000 0.945 154 R CB 1.122 31.476 30.300 0.090 0.000 1.194 154 R HN 0.386 nan 8.270 nan 0.000 0.476 155 E N 1.157 121.498 120.200 0.234 0.000 2.415 155 E HA 0.032 4.382 4.350 0.000 0.000 0.260 155 E C -0.481 176.171 176.600 0.088 0.000 1.016 155 E CA 0.129 56.655 56.400 0.210 0.000 0.924 155 E CB 0.701 30.469 29.700 0.113 0.000 0.961 155 E HN 0.540 nan 8.360 nan 0.000 0.459 156 S N 3.337 119.053 115.700 0.027 0.000 2.563 156 S HA -0.075 4.395 4.470 0.000 0.000 0.284 156 S C 0.484 175.084 174.600 -0.001 0.000 1.331 156 S CA 0.411 58.628 58.200 0.028 0.000 1.047 156 S CB 0.323 63.529 63.200 0.010 0.000 0.859 156 S HN 0.661 nan 8.310 nan 0.000 0.514 157 E N 1.697 121.901 120.200 0.006 0.000 2.734 157 E HA 0.288 4.638 4.350 0.000 0.000 0.211 157 E C 0.393 176.984 176.600 -0.014 0.000 0.991 157 E CA -0.236 56.159 56.400 -0.008 0.000 1.065 157 E CB 0.270 29.966 29.700 -0.007 0.000 1.047 157 E HN 0.382 nan 8.360 nan 0.000 0.470 158 S N 0.055 115.748 115.700 -0.012 0.000 2.787 158 S HA 0.189 4.659 4.470 0.000 0.000 0.255 158 S C -0.448 174.145 174.600 -0.012 0.000 1.051 158 S CA 0.062 58.254 58.200 -0.014 0.000 1.124 158 S CB 0.715 63.907 63.200 -0.013 0.000 1.104 158 S HN 0.201 nan 8.310 nan 0.000 0.623 159 T N 1.729 116.273 114.554 -0.017 0.000 3.933 159 T HA 0.535 4.885 4.350 0.000 0.000 0.357 159 T C -0.375 174.301 174.700 -0.041 0.000 1.077 159 T CA -0.332 61.755 62.100 -0.021 0.000 1.082 159 T CB 1.074 69.934 68.868 -0.013 0.000 1.158 159 T HN 0.383 nan 8.240 nan 0.000 0.472 160 A N 1.460 124.256 122.820 -0.039 0.000 2.492 160 A HA 0.572 4.892 4.320 0.000 0.000 0.236 160 A C 1.641 179.177 177.584 -0.080 0.000 1.078 160 A CA 0.681 52.686 52.037 -0.053 0.000 0.773 160 A CB -0.769 18.210 19.000 -0.035 0.000 1.023 160 A HN 2.286 nan 8.150 nan 0.000 0.504 161 G N 0.200 108.933 108.800 -0.112 0.000 2.361 161 G HA2 -0.133 3.827 3.960 0.000 0.000 0.294 161 G HA3 -0.133 3.827 3.960 0.000 0.000 0.294 161 G C 0.360 175.132 174.900 -0.214 0.000 1.004 161 G CA 0.833 45.845 45.100 -0.147 0.000 0.870 161 G HN 1.110 nan 8.290 nan 0.000 0.510 162 S N -1.587 113.942 115.700 -0.286 0.000 2.671 162 S HA 0.911 5.381 4.470 0.000 0.000 0.299 162 S C -0.803 173.559 174.600 -0.396 0.000 1.116 162 S CA -0.612 57.457 58.200 -0.219 0.000 0.912 162 S CB 1.510 64.683 63.200 -0.045 0.000 1.130 162 S HN 0.305 nan 8.310 nan 0.000 0.501 163 F N 0.514 120.574 119.950 0.183 0.000 2.603 163 F HA 0.638 5.165 4.527 0.000 0.000 0.317 163 F C 0.334 176.214 175.800 0.133 0.000 1.066 163 F CA -0.576 57.525 58.000 0.169 0.000 0.941 163 F CB 2.111 41.223 39.000 0.186 0.000 1.291 163 F HN 0.364 nan 8.300 nan 0.000 0.472 164 S N 1.538 117.447 115.700 0.347 0.000 2.568 164 S HA 0.707 5.177 4.470 0.000 0.000 0.293 164 S C -1.832 172.906 174.600 0.230 0.000 1.089 164 S CA -0.523 57.825 58.200 0.247 0.000 0.945 164 S CB 2.047 65.374 63.200 0.213 0.000 1.077 164 S HN 0.482 nan 8.310 nan 0.000 0.485 165 L N 2.736 124.082 121.223 0.206 0.000 2.298 165 L HA 0.677 5.017 4.340 0.000 0.000 0.284 165 L C -0.718 176.256 176.870 0.173 0.000 1.013 165 L CA 0.146 55.090 54.840 0.174 0.000 0.824 165 L CB 1.067 43.177 42.059 0.085 0.000 1.221 165 L HN 0.541 nan 8.230 nan 0.000 0.418 166 S N 3.785 119.547 115.700 0.104 0.000 2.482 166 S HA 0.841 5.311 4.470 0.000 0.000 0.303 166 S C -1.081 173.542 174.600 0.039 0.000 1.091 166 S CA -0.538 57.606 58.200 -0.094 0.000 1.057 166 S CB 1.905 64.959 63.200 -0.243 0.000 1.031 166 S HN 0.584 nan 8.310 nan 0.000 0.485 167 V N 3.557 123.482 119.914 0.018 0.000 3.012 167 V HA 0.575 4.695 4.120 0.000 0.000 0.307 167 V C -1.030 175.095 176.094 0.052 0.000 1.166 167 V CA -0.949 61.415 62.300 0.107 0.000 0.974 167 V CB 2.086 33.993 31.823 0.140 0.000 1.040 167 V HN 0.867 nan 8.190 nan 0.000 0.428 168 R N 3.490 124.027 120.500 0.061 0.000 2.265 168 R HA 0.497 4.837 4.340 0.000 0.000 0.319 168 R C -1.227 175.135 176.300 0.104 0.000 1.006 168 R CA -0.210 55.915 56.100 0.042 0.000 0.880 168 R CB 1.271 31.571 30.300 -0.000 0.000 1.077 168 R HN 0.911 nan 8.270 nan 0.000 0.454 169 D N 2.570 123.040 120.400 0.116 0.000 2.533 169 D HA 0.295 4.935 4.640 0.000 0.000 0.247 169 D C -1.726 174.705 176.300 0.218 0.000 1.056 169 D CA -0.544 53.570 54.000 0.190 0.000 1.054 169 D CB 1.090 41.984 40.800 0.157 0.000 1.400 169 D HN 0.306 nan 8.370 nan 0.000 0.533 170 F N 1.243 121.275 119.950 0.136 0.000 2.444 170 F HA 0.379 4.906 4.527 0.000 0.000 0.342 170 F C -0.607 175.231 175.800 0.063 0.000 1.121 170 F CA -0.815 57.256 58.000 0.119 0.000 0.997 170 F CB 1.468 40.541 39.000 0.122 0.000 1.130 170 F HN 0.178 nan 8.300 nan 0.000 0.454 171 D N 3.110 123.581 120.400 0.118 0.000 2.185 171 D HA 0.229 4.869 4.640 0.000 0.000 0.247 171 D C 0.034 176.482 176.300 0.248 0.000 1.027 171 D CA -0.306 53.785 54.000 0.152 0.000 0.861 171 D CB 1.350 42.162 40.800 0.021 0.000 1.202 171 D HN 0.435 nan 8.370 nan 0.000 0.453 172 Q N 2.215 122.140 119.800 0.209 0.000 2.291 172 Q HA 0.076 4.416 4.340 0.000 0.000 0.211 172 Q C -0.067 176.001 176.000 0.113 0.000 0.925 172 Q CA 0.231 56.143 55.803 0.182 0.000 0.949 172 Q CB 0.010 28.816 28.738 0.114 0.000 1.015 172 Q HN 0.494 nan 8.270 nan 0.000 0.477 173 N N 0.056 118.805 118.700 0.081 0.000 2.995 173 N HA -0.133 4.607 4.740 0.000 0.000 0.254 173 N C 1.312 176.830 175.510 0.014 0.000 0.967 173 N CA 0.557 53.633 53.050 0.043 0.000 1.054 173 N CB -0.090 38.416 38.487 0.032 0.000 1.615 173 N HN -0.050 nan 8.380 nan 0.000 0.766 174 Q N 0.540 120.333 119.800 -0.012 0.000 2.331 174 Q HA 0.333 4.673 4.340 0.000 0.000 0.203 174 Q C 0.846 176.785 176.000 -0.102 0.000 0.944 174 Q CA 1.373 57.149 55.803 -0.044 0.000 0.892 174 Q CB -0.179 28.532 28.738 -0.043 0.000 0.983 174 Q HN 0.566 nan 8.270 nan 0.000 0.482 175 G N -0.015 108.683 108.800 -0.170 0.000 2.578 175 G HA2 -0.243 3.717 3.960 0.000 0.000 0.232 175 G HA3 -0.243 3.717 3.960 0.000 0.000 0.232 175 G C -1.163 173.327 174.900 -0.683 0.000 1.176 175 G CA -0.282 44.568 45.100 -0.417 0.000 0.968 175 G HN 0.292 nan 8.290 nan 0.000 0.583 176 E N 0.533 120.374 120.200 -0.600 0.000 2.328 176 E HA 0.487 4.837 4.350 0.000 0.000 0.265 176 E C 0.463 176.928 176.600 -0.224 0.000 1.057 176 E CA 0.216 56.354 56.400 -0.437 0.000 0.916 176 E CB 1.245 30.793 29.700 -0.254 0.000 0.993 176 E HN 0.746 nan 8.360 nan 0.000 0.446 177 V N 2.563 122.386 119.914 -0.152 0.000 3.126 177 V HA 0.575 4.695 4.120 0.000 0.000 0.314 177 V C -0.443 175.636 176.094 -0.026 0.000 1.138 177 V CA -1.077 61.182 62.300 -0.068 0.000 1.034 177 V CB 2.370 34.167 31.823 -0.043 0.000 1.075 177 V HN 0.310 nan 8.190 nan 0.000 0.442 178 V N 1.602 121.514 119.914 -0.004 0.000 2.525 178 V HA 0.467 4.587 4.120 0.000 0.000 0.299 178 V C -0.360 175.727 176.094 -0.013 0.000 1.034 178 V CA -0.780 61.509 62.300 -0.019 0.000 0.863 178 V CB 1.796 33.608 31.823 -0.019 0.000 0.999 178 V HN 0.863 nan 8.190 nan 0.000 0.423 179 K N 3.663 124.028 120.400 -0.058 0.000 2.118 179 K HA 0.669 4.989 4.320 0.000 0.000 0.254 179 K C -0.945 175.495 176.600 -0.267 0.000 0.961 179 K CA -0.854 55.386 56.287 -0.078 0.000 0.876 179 K CB 1.490 33.974 32.500 -0.027 0.000 1.077 179 K HN 0.697 nan 8.250 nan 0.000 0.440 180 H N 1.595 120.525 119.070 -0.232 0.000 2.609 180 H HA 0.250 4.806 4.556 0.000 0.000 0.344 180 H C -1.202 173.921 175.328 -0.342 0.000 1.040 180 H CA -0.647 55.321 56.048 -0.134 0.000 1.216 180 H CB 1.188 30.908 29.762 -0.071 0.000 1.529 180 H HN 0.474 nan 8.280 nan 0.000 0.519 181 Y N 1.251 121.601 120.300 0.083 0.000 2.364 181 Y HA 0.159 4.709 4.550 0.000 0.000 0.340 181 Y C 0.494 176.430 175.900 0.060 0.000 0.975 181 Y CA -0.923 57.205 58.100 0.046 0.000 1.089 181 Y CB 1.461 39.906 38.460 -0.024 0.000 1.192 181 Y HN 0.306 nan 8.280 nan 0.000 0.454 182 K N 4.332 124.831 120.400 0.165 0.000 2.349 182 K HA 0.314 4.634 4.320 0.000 0.000 0.288 182 K C -0.706 175.967 176.600 0.121 0.000 1.058 182 K CA 0.014 56.375 56.287 0.123 0.000 0.953 182 K CB 0.242 32.785 32.500 0.071 0.000 0.997 182 K HN 0.762 nan 8.250 nan 0.000 0.477 183 I N 6.724 127.382 120.570 0.147 0.000 2.269 183 I HA 0.158 4.328 4.170 0.000 0.000 0.293 183 I C 0.679 176.875 176.117 0.131 0.000 1.106 183 I CA -0.445 60.949 61.300 0.157 0.000 1.248 183 I CB 0.380 38.518 38.000 0.230 0.000 1.444 183 I HN 0.266 nan 8.210 nan 0.000 0.497 184 R N 4.666 125.102 120.500 -0.108 0.000 2.590 184 R HA 0.193 4.533 4.340 0.000 0.000 0.274 184 R C -0.269 175.928 176.300 -0.172 0.000 1.061 184 R CA -0.441 55.497 56.100 -0.271 0.000 1.081 184 R CB 0.346 30.210 30.300 -0.726 0.000 0.984 184 R HN 0.495 nan 8.270 nan 0.000 0.448 185 N N 1.933 120.584 118.700 -0.082 0.000 2.509 185 N HA 0.184 4.924 4.740 0.000 0.000 0.287 185 N C -0.481 174.981 175.510 -0.079 0.000 1.121 185 N CA -0.514 52.462 53.050 -0.124 0.000 0.977 185 N CB 1.044 39.457 38.487 -0.124 0.000 1.167 185 N HN 0.200 nan 8.380 nan 0.000 0.476 186 L N 0.847 122.021 121.223 -0.081 0.000 2.365 186 L HA 0.247 4.587 4.340 0.000 0.000 0.267 186 L C 1.581 178.440 176.870 -0.019 0.000 1.033 186 L CA -0.085 54.785 54.840 0.051 0.000 0.802 186 L CB 0.567 42.688 42.059 0.104 0.000 1.267 186 L HN 0.482 nan 8.230 nan 0.000 0.457 187 D N 0.292 120.699 120.400 0.012 0.000 2.157 187 D HA -0.211 4.430 4.640 0.000 0.000 0.191 187 D C 0.135 176.418 176.300 -0.030 0.000 1.004 187 D CA 1.619 55.614 54.000 -0.008 0.000 0.854 187 D CB 0.320 41.119 40.800 -0.002 0.000 0.936 187 D HN 0.400 nan 8.370 nan 0.000 0.446 188 N N -1.083 117.594 118.700 -0.039 0.000 2.818 188 N HA 0.250 4.990 4.740 0.000 0.000 0.301 188 N C 0.411 175.881 175.510 -0.067 0.000 1.821 188 N CA 0.390 53.413 53.050 -0.045 0.000 0.930 188 N CB 1.125 39.592 38.487 -0.033 0.000 1.263 188 N HN 0.209 nan 8.380 nan 0.000 0.487 189 G N -0.052 108.681 108.800 -0.112 0.000 2.184 189 G HA2 -0.246 3.714 3.960 0.000 0.000 0.264 189 G HA3 -0.246 3.714 3.960 0.000 0.000 0.264 189 G C 0.577 175.312 174.900 -0.276 0.000 0.975 189 G CA 0.164 45.161 45.100 -0.170 0.000 0.642 189 G HN 0.602 nan 8.290 nan 0.000 0.536 190 G N -1.047 107.632 108.800 -0.202 0.000 2.588 190 G HA2 0.665 4.625 3.960 0.000 0.000 0.281 190 G HA3 0.665 4.625 3.960 0.000 0.000 0.281 190 G C -0.568 174.172 174.900 -0.268 0.000 1.236 190 G CA -0.635 44.408 45.100 -0.095 0.000 0.969 190 G HN 0.394 nan 8.290 nan 0.000 0.504 191 F N -1.332 118.773 119.950 0.258 0.000 2.626 191 F HA 0.635 5.162 4.527 0.000 0.000 0.311 191 F C -0.612 175.448 175.800 0.434 0.000 1.088 191 F CA -0.544 57.628 58.000 0.286 0.000 0.949 191 F CB 2.565 41.736 39.000 0.284 0.000 1.322 191 F HN 0.705 nan 8.300 nan 0.000 0.461 192 Y N -0.446 120.133 120.300 0.464 0.000 2.583 192 Y HA 0.557 5.107 4.550 0.000 0.000 0.330 192 Y C -1.346 174.725 175.900 0.285 0.000 1.185 192 Y CA -1.360 56.949 58.100 0.347 0.000 1.107 192 Y CB 0.402 38.943 38.460 0.135 0.000 1.344 192 Y HN 0.470 nan 8.280 nan 0.000 0.463 193 I N 1.050 121.892 120.570 0.454 0.000 3.616 193 I HA 0.170 4.340 4.170 0.000 0.000 0.296 193 I C 0.508 176.860 176.117 0.392 0.000 1.226 193 I CA 0.466 61.930 61.300 0.273 0.000 1.394 193 I CB 0.862 38.932 38.000 0.116 0.000 1.171 193 I HN 0.565 nan 8.210 nan 0.000 0.442 194 S N 1.579 117.562 115.700 0.472 0.000 2.561 194 S HA 0.373 4.843 4.470 0.000 0.000 0.303 194 S C -1.895 172.801 174.600 0.160 0.000 1.110 194 S CA -1.616 56.774 58.200 0.317 0.000 1.034 194 S CB 1.528 64.866 63.200 0.229 0.000 1.010 194 S HN -0.108 nan 8.310 nan 0.000 0.482 195 P HA -0.138 nan 4.420 nan 0.000 0.223 195 P C 0.918 178.052 177.300 -0.277 0.000 1.144 195 P CA 0.772 63.612 63.100 -0.433 0.000 0.783 195 P CB 0.065 31.596 31.700 -0.282 0.000 0.771 196 R N -0.350 120.074 120.500 -0.127 0.000 2.127 196 R HA -0.037 4.303 4.340 0.000 0.000 0.238 196 R C 0.562 176.745 176.300 -0.195 0.000 1.134 196 R CA 0.905 56.932 56.100 -0.121 0.000 0.975 196 R CB -0.579 29.692 30.300 -0.049 0.000 0.865 196 R HN 0.306 nan 8.270 nan 0.000 0.447 197 I N 0.046 120.469 120.570 -0.245 0.000 2.533 197 I HA 0.182 4.352 4.170 0.000 0.000 0.290 197 I C -0.123 175.613 176.117 -0.634 0.000 1.056 197 I CA -0.707 60.313 61.300 -0.467 0.000 1.057 197 I CB 2.215 39.860 38.000 -0.592 0.000 1.240 197 I HN -0.097 nan 8.210 nan 0.000 0.423 198 T N 1.186 115.311 114.554 -0.715 0.000 2.924 198 T HA 0.865 5.215 4.350 0.000 0.000 0.291 198 T C -0.745 173.514 174.700 -0.735 0.000 1.045 198 T CA -0.678 61.091 62.100 -0.551 0.000 1.015 198 T CB 1.535 70.271 68.868 -0.221 0.000 1.103 198 T HN 0.211 nan 8.240 nan 0.000 0.496 199 F N 0.460 120.496 119.950 0.144 0.000 2.620 199 F HA 0.564 5.091 4.527 0.000 0.000 0.320 199 F C -1.776 174.128 175.800 0.172 0.000 1.069 199 F CA -2.479 55.598 58.000 0.129 0.000 0.953 199 F CB 1.868 40.965 39.000 0.163 0.000 1.322 199 F HN 0.332 nan 8.300 nan 0.000 0.479 200 P HA 0.197 nan 4.420 nan 0.000 0.226 200 P C 0.161 177.673 177.300 0.353 0.000 1.161 200 P CA 0.693 63.928 63.100 0.225 0.000 0.804 200 P CB 1.036 32.793 31.700 0.095 0.000 0.829 201 G N -0.946 108.094 108.800 0.401 0.000 2.692 201 G HA2 0.379 4.339 3.960 0.000 0.000 0.291 201 G HA3 0.379 4.339 3.960 0.000 0.000 0.291 201 G C 0.341 175.329 174.900 0.145 0.000 1.423 201 G CA -0.603 44.733 45.100 0.394 0.000 0.843 201 G HN -0.075 nan 8.290 nan 0.000 0.486 202 L N 0.173 121.293 121.223 -0.173 0.000 2.127 202 L HA -0.140 4.200 4.340 0.000 0.000 0.211 202 L C 2.581 179.372 176.870 -0.133 0.000 1.089 202 L CA 1.094 55.722 54.840 -0.353 0.000 0.757 202 L CB -0.461 41.303 42.059 -0.491 0.000 0.899 202 L HN 0.638 nan 8.230 nan 0.000 0.434 203 H N 0.044 119.126 119.070 0.020 0.000 2.267 203 H HA -0.190 4.366 4.556 0.000 0.000 0.297 203 H C 2.256 177.566 175.328 -0.030 0.000 1.080 203 H CA 1.789 57.913 56.048 0.127 0.000 1.278 203 H CB 0.038 29.890 29.762 0.149 0.000 1.365 203 H HN 0.306 nan 8.280 nan 0.000 0.489 204 E N 0.962 121.235 120.200 0.121 0.000 2.118 204 E HA -0.130 4.220 4.350 0.000 0.000 0.195 204 E C 2.374 178.748 176.600 -0.376 0.000 0.992 204 E CA 0.442 56.852 56.400 0.017 0.000 0.804 204 E CB -0.392 29.400 29.700 0.154 0.000 0.741 204 E HN 0.329 nan 8.360 nan 0.000 0.458 205 L N -0.088 120.736 121.223 -0.664 0.000 1.989 205 L HA -0.210 4.130 4.340 0.000 0.000 0.211 205 L C 2.067 178.585 176.870 -0.586 0.000 1.071 205 L CA 1.189 55.286 54.840 -1.238 0.000 0.749 205 L CB -0.197 41.429 42.059 -0.722 0.000 0.890 205 L HN 0.048 nan 8.230 nan 0.000 0.431 206 V N 0.143 119.745 119.914 -0.520 0.000 2.287 206 V HA -0.326 3.794 4.120 0.000 0.000 0.248 206 V C 2.748 178.643 176.094 -0.332 0.000 1.053 206 V CA 2.241 64.209 62.300 -0.554 0.000 1.027 206 V CB -0.849 30.399 31.823 -0.958 0.000 0.646 206 V HN 0.531 nan 8.190 nan 0.000 0.447 207 R N -0.589 119.788 120.500 -0.205 0.000 2.103 207 R HA -0.279 4.061 4.340 0.000 0.000 0.242 207 R C 2.363 178.605 176.300 -0.096 0.000 1.142 207 R CA 2.521 58.574 56.100 -0.078 0.000 0.960 207 R CB -0.493 29.833 30.300 0.044 0.000 0.858 207 R HN 0.740 nan 8.270 nan 0.000 0.439 208 H N -0.617 118.326 119.070 -0.211 0.000 2.270 208 H HA -0.170 4.386 4.556 0.000 0.000 0.299 208 H C 1.317 176.470 175.328 -0.292 0.000 1.077 208 H CA 2.394 58.306 56.048 -0.226 0.000 1.294 208 H CB -0.481 29.128 29.762 -0.255 0.000 1.371 208 H HN 0.274 nan 8.280 nan 0.000 0.491 209 Y N 0.242 120.372 120.300 -0.283 0.000 2.632 209 Y HA -0.062 4.488 4.550 0.000 0.000 0.301 209 Y C 2.507 178.183 175.900 -0.373 0.000 1.172 209 Y CA 1.084 58.982 58.100 -0.337 0.000 1.328 209 Y CB -0.182 38.089 38.460 -0.315 0.000 1.016 209 Y HN 0.483 nan 8.280 nan 0.000 0.529 210 T N -4.474 109.942 114.554 -0.231 0.000 3.031 210 T HA -0.009 4.341 4.350 0.000 0.000 0.254 210 T C 1.280 175.889 174.700 -0.151 0.000 1.060 210 T CA 0.807 62.786 62.100 -0.202 0.000 1.135 210 T CB -0.291 68.478 68.868 -0.165 0.000 0.896 210 T HN 0.144 nan 8.240 nan 0.000 0.472 211 N N 1.941 120.532 118.700 -0.182 0.000 2.322 211 N HA 0.574 5.314 4.740 0.000 0.000 0.194 211 N C -0.252 175.132 175.510 -0.209 0.000 1.126 211 N CA 0.274 53.230 53.050 -0.157 0.000 0.845 211 N CB 0.624 39.036 38.487 -0.126 0.000 0.976 211 N HN 0.648 nan 8.380 nan 0.000 0.475 212 A N -0.282 122.374 122.820 -0.274 0.000 2.540 212 A HA 0.271 4.591 4.320 0.000 0.000 0.315 212 A C -0.479 176.967 177.584 -0.230 0.000 1.037 212 A CA -0.874 51.001 52.037 -0.270 0.000 0.940 212 A CB -0.057 18.715 19.000 -0.380 0.000 1.262 212 A HN 0.103 nan 8.150 nan 0.000 0.377 213 S N 1.233 116.878 115.700 -0.092 0.000 3.697 213 S HA 0.282 4.752 4.470 0.000 0.000 0.207 213 S C -0.011 174.617 174.600 0.047 0.000 1.459 213 S CA 0.276 58.479 58.200 0.004 0.000 1.122 213 S CB -0.298 62.901 63.200 -0.001 0.000 1.311 213 S HN 0.759 nan 8.310 nan 0.000 0.487 214 D N 1.323 121.743 120.400 0.033 0.000 2.541 214 D HA 0.409 5.049 4.640 0.000 0.000 0.231 214 D C 1.336 177.758 176.300 0.203 0.000 1.163 214 D CA 0.984 55.038 54.000 0.091 0.000 1.077 214 D CB -0.765 40.100 40.800 0.109 0.000 1.110 214 D HN 0.570 nan 8.370 nan 0.000 0.499 215 G N 2.524 111.414 108.800 0.151 0.000 2.612 215 G HA2 -0.187 3.773 3.960 0.000 0.000 0.200 215 G HA3 -0.187 3.773 3.960 0.000 0.000 0.200 215 G C 0.184 175.147 174.900 0.105 0.000 1.053 215 G CA -0.179 45.012 45.100 0.152 0.000 0.707 215 G HN 0.418 nan 8.290 nan 0.000 0.497 216 L N 1.738 122.998 121.223 0.062 0.000 2.331 216 L HA 0.345 4.685 4.340 0.000 0.000 0.278 216 L C 1.373 178.264 176.870 0.035 0.000 1.106 216 L CA -0.842 53.974 54.840 -0.041 0.000 0.824 216 L CB 1.386 43.302 42.059 -0.238 0.000 1.142 216 L HN 0.236 nan 8.230 nan 0.000 0.443 217 C N 1.750 121.097 119.300 0.079 0.000 2.477 217 C HA 0.097 4.557 4.460 0.000 0.000 0.321 217 C C 0.689 175.719 174.990 0.067 0.000 1.369 217 C CA 0.172 59.236 59.018 0.076 0.000 1.607 217 C CB -1.905 25.892 27.740 0.095 0.000 1.632 217 C HN 0.808 nan 8.230 nan 0.000 0.597 218 T N -0.281 114.298 114.554 0.043 0.000 3.097 218 T HA 0.286 4.636 4.350 0.000 0.000 0.332 218 T C -0.650 174.045 174.700 -0.009 0.000 1.269 218 T CA -0.555 61.568 62.100 0.039 0.000 1.076 218 T CB 1.613 70.526 68.868 0.076 0.000 1.209 218 T HN 0.350 nan 8.240 nan 0.000 0.474 219 R N 2.149 122.646 120.500 -0.006 0.000 2.404 219 R HA 0.515 4.855 4.340 0.000 0.000 0.291 219 R C -0.306 175.948 176.300 -0.077 0.000 1.025 219 R CA -0.802 55.271 56.100 -0.046 0.000 0.991 219 R CB 0.454 30.734 30.300 -0.033 0.000 1.053 219 R HN 0.586 nan 8.270 nan 0.000 0.479 220 L N 4.444 125.549 121.223 -0.197 0.000 2.462 220 L HA 0.072 4.412 4.340 0.000 0.000 0.283 220 L C 0.824 177.629 176.870 -0.109 0.000 1.166 220 L CA -0.136 54.499 54.840 -0.340 0.000 0.964 220 L CB 0.817 42.283 42.059 -0.989 0.000 1.294 220 L HN 0.831 nan 8.230 nan 0.000 0.449 221 S N 2.711 118.455 115.700 0.073 0.000 2.325 221 S HA 0.090 4.560 4.470 0.000 0.000 0.214 221 S C 0.649 175.369 174.600 0.201 0.000 1.031 221 S CA 0.741 59.010 58.200 0.115 0.000 0.972 221 S CB 0.184 63.451 63.200 0.112 0.000 0.908 221 S HN 0.612 nan 8.310 nan 0.000 0.453 222 R N 1.072 121.731 120.500 0.265 0.000 2.686 222 R HA 0.481 4.821 4.340 0.000 0.000 0.283 222 R C -3.128 173.272 176.300 0.166 0.000 0.978 222 R CA -2.197 54.035 56.100 0.220 0.000 0.897 222 R CB 1.220 31.588 30.300 0.114 0.000 1.192 222 R HN 0.159 nan 8.270 nan 0.000 0.457 223 P HA -0.008 nan 4.420 nan 0.000 0.274 223 P C -0.065 177.151 177.300 -0.140 0.000 1.231 223 P CA -0.510 62.393 63.100 -0.328 0.000 0.790 223 P CB 0.789 32.443 31.700 -0.077 0.000 0.951 224 C N 3.480 122.668 119.300 -0.186 0.000 2.437 224 C HA -0.031 4.429 4.460 0.000 0.000 0.399 224 C C 0.516 175.473 174.990 -0.055 0.000 1.478 224 C CA 0.308 59.248 59.018 -0.129 0.000 1.538 224 C CB -1.610 25.987 27.740 -0.239 0.000 2.506 224 C HN 0.394 nan 8.230 nan 0.000 0.603 225 Q N 4.847 124.610 119.800 -0.061 0.000 2.368 225 Q HA 0.263 4.603 4.340 0.000 0.000 0.256 225 Q C 0.691 176.654 176.000 -0.063 0.000 0.980 225 Q CA 0.079 55.866 55.803 -0.027 0.000 0.887 225 Q CB 1.605 30.335 28.738 -0.014 0.000 1.221 225 Q HN 0.971 nan 8.270 nan 0.000 0.458 226 T N 0.000 114.520 114.554 -0.056 0.000 3.816 226 T HA 0.000 4.350 4.350 0.000 0.000 0.228 226 T CA 0.000 62.053 62.100 -0.078 0.000 1.349 226 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 226 T HN 0.000 nan 8.240 nan 0.000 0.658