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 1c04_1_A DATA FIRST_RESID 60 DATA SEQUENCE QYRIIDFKRD KDGIPGRVAT IEYDPNRSAN IALINYADGE KRYIIAPKNL DATA SEQUENCE KVGXEIXSGP DADIKIGNAL PLENIPVGTL VHNIELKPGR GGQLVRAAGT DATA SEQUENCE SAQVLGKEGK YVIVRLASGE VRXILGKCRA TVGEV 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 60 Q HA 0.000 nan 4.340 nan 0.000 0.214 60 Q C 0.000 176.010 176.000 0.016 0.000 1.003 60 Q CA 0.000 55.737 55.803 -0.110 0.000 1.022 60 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 61 Y N 1.344 121.618 120.300 -0.043 0.000 2.537 61 Y HA 0.354 4.904 4.550 -0.000 0.000 0.339 61 Y C 0.698 176.549 175.900 -0.082 0.000 1.066 61 Y CA -0.688 57.374 58.100 -0.064 0.000 1.357 61 Y CB 0.378 38.814 38.460 -0.040 0.000 1.175 61 Y HN 0.362 nan 8.280 nan 0.000 0.525 62 R N 2.418 122.925 120.500 0.012 0.000 2.707 62 R HA 0.320 4.660 4.340 0.000 0.000 0.270 62 R C -0.343 175.919 176.300 -0.064 0.000 1.083 62 R CA -0.367 55.660 56.100 -0.121 0.000 1.182 62 R CB 0.320 30.332 30.300 -0.481 0.000 1.084 62 R HN 0.577 nan 8.270 nan 0.000 0.528 63 I N 2.897 123.457 120.570 -0.016 0.000 2.312 63 I HA 0.160 4.330 4.170 0.000 0.000 0.291 63 I C -0.226 175.896 176.117 0.009 0.000 1.031 63 I CA -0.320 60.998 61.300 0.030 0.000 1.293 63 I CB 0.570 38.612 38.000 0.069 0.000 1.403 63 I HN 0.224 nan 8.210 nan 0.000 0.484 64 I N 5.379 125.910 120.570 -0.066 0.000 2.385 64 I HA 0.173 4.343 4.170 0.000 0.000 0.294 64 I C 0.104 175.999 176.117 -0.371 0.000 0.988 64 I CA -0.401 60.735 61.300 -0.273 0.000 1.265 64 I CB 1.352 39.013 38.000 -0.566 0.000 1.388 64 I HN 0.472 nan 8.210 nan 0.000 0.480 65 D N 5.406 125.614 120.400 -0.320 0.000 2.365 65 D HA 0.193 4.833 4.640 0.000 0.000 0.237 65 D C 0.100 176.217 176.300 -0.306 0.000 1.190 65 D CA 0.001 53.886 54.000 -0.191 0.000 0.867 65 D CB 0.239 41.012 40.800 -0.046 0.000 1.050 65 D HN 0.300 nan 8.370 nan 0.000 0.491 66 F N 2.442 122.418 119.950 0.042 0.000 2.664 66 F HA 0.235 4.763 4.527 0.000 0.000 0.303 66 F C 2.166 177.978 175.800 0.019 0.000 1.092 66 F CA -0.330 57.689 58.000 0.031 0.000 1.305 66 F CB 0.582 39.595 39.000 0.023 0.000 1.054 66 F HN 0.282 nan 8.300 nan 0.000 0.565 67 K N 0.106 120.588 120.400 0.135 0.000 2.276 67 K HA 0.084 4.404 4.320 0.000 0.000 0.198 67 K C 0.562 177.188 176.600 0.044 0.000 1.052 67 K CA 0.206 56.542 56.287 0.083 0.000 0.984 67 K CB 0.370 32.904 32.500 0.058 0.000 0.836 67 K HN -0.239 nan 8.250 nan 0.000 0.490 68 R N 2.314 122.833 120.500 0.032 0.000 3.225 68 R HA -0.144 4.196 4.340 0.000 0.000 0.245 68 R C -0.750 175.545 176.300 -0.007 0.000 0.928 68 R CA 1.174 57.286 56.100 0.020 0.000 0.632 68 R CB -2.315 28.002 30.300 0.028 0.000 1.038 68 R HN 0.620 nan 8.270 nan 0.000 0.461 69 D N -1.359 119.023 120.400 -0.030 0.000 2.368 69 D HA 0.012 4.652 4.640 0.000 0.000 0.218 69 D C 0.346 176.592 176.300 -0.089 0.000 1.112 69 D CA -0.220 53.752 54.000 -0.046 0.000 0.834 69 D CB 0.278 41.059 40.800 -0.032 0.000 0.953 69 D HN 0.150 nan 8.370 nan 0.000 0.505 70 K N 1.602 121.911 120.400 -0.151 0.000 3.006 70 K HA 0.051 4.371 4.320 0.000 0.000 0.265 70 K C -0.594 175.904 176.600 -0.169 0.000 1.279 70 K CA -0.382 55.755 56.287 -0.249 0.000 1.229 70 K CB 0.072 32.222 32.500 -0.582 0.000 1.555 70 K HN 0.097 nan 8.250 nan 0.000 0.300 71 D N 0.391 120.733 120.400 -0.096 0.000 2.455 71 D HA 0.021 4.661 4.640 0.000 0.000 0.241 71 D C 1.403 177.673 176.300 -0.050 0.000 1.138 71 D CA 0.897 54.864 54.000 -0.056 0.000 0.877 71 D CB 1.245 42.022 40.800 -0.039 0.000 1.187 71 D HN 0.579 nan 8.370 nan 0.000 0.451 72 G N 1.945 110.729 108.800 -0.027 0.000 2.320 72 G HA2 -0.290 3.670 3.960 0.000 0.000 0.242 72 G HA3 -0.290 3.670 3.960 0.000 0.000 0.242 72 G C 0.450 175.344 174.900 -0.009 0.000 1.033 72 G CA -0.099 44.992 45.100 -0.016 0.000 0.620 72 G HN 0.543 nan 8.290 nan 0.000 0.517 73 I N 4.300 124.853 120.570 -0.028 0.000 2.322 73 I HA 0.321 4.491 4.170 0.000 0.000 0.292 73 I C -1.577 174.598 176.117 0.097 0.000 1.060 73 I CA -2.039 59.260 61.300 -0.003 0.000 1.309 73 I CB 1.098 39.047 38.000 -0.086 0.000 1.415 73 I HN -0.014 nan 8.210 nan 0.000 0.492 74 P HA 0.199 nan 4.420 nan 0.000 0.271 74 P C -0.164 177.259 177.300 0.205 0.000 1.216 74 P CA -0.014 63.165 63.100 0.132 0.000 0.776 74 P CB 1.208 32.946 31.700 0.063 0.000 0.881 75 G N 1.755 110.621 108.800 0.111 0.000 2.605 75 G HA2 0.622 4.582 3.960 0.000 0.000 0.296 75 G HA3 0.622 4.582 3.960 0.000 0.000 0.296 75 G C -1.427 173.376 174.900 -0.163 0.000 1.304 75 G CA -0.795 44.212 45.100 -0.156 0.000 0.941 75 G HN 0.517 nan 8.290 nan 0.000 0.475 76 R N 0.660 121.030 120.500 -0.216 0.000 2.561 76 R HA 0.465 4.805 4.340 0.000 0.000 0.297 76 R C -0.782 175.416 176.300 -0.170 0.000 0.969 76 R CA -0.618 55.396 56.100 -0.143 0.000 0.879 76 R CB 2.142 32.383 30.300 -0.098 0.000 1.178 76 R HN 0.327 nan 8.270 nan 0.000 0.445 77 V N 5.111 124.951 119.914 -0.122 0.000 2.420 77 V HA -0.030 4.090 4.120 0.000 0.000 0.274 77 V C 1.311 177.344 176.094 -0.101 0.000 1.003 77 V CA 0.731 62.964 62.300 -0.112 0.000 1.092 77 V CB 0.430 32.214 31.823 -0.065 0.000 1.002 77 V HN 1.004 nan 8.190 nan 0.000 0.473 78 A N 5.025 127.767 122.820 -0.130 0.000 1.874 78 A HA 0.158 4.478 4.320 0.000 0.000 0.214 78 A C 1.184 178.729 177.584 -0.066 0.000 1.189 78 A CA 1.510 53.484 52.037 -0.105 0.000 0.615 78 A CB -0.008 18.907 19.000 -0.140 0.000 0.830 78 A HN 0.868 nan 8.150 nan 0.000 0.443 79 T N -4.027 110.491 114.554 -0.059 0.000 2.792 79 T HA 0.656 5.006 4.350 0.000 0.000 0.303 79 T C -1.113 173.598 174.700 0.017 0.000 1.310 79 T CA -0.576 61.519 62.100 -0.009 0.000 1.007 79 T CB 1.188 70.066 68.868 0.016 0.000 1.335 79 T HN 0.250 nan 8.240 nan 0.000 0.504 80 I N 1.725 122.320 120.570 0.041 0.000 2.497 80 I HA 0.434 4.604 4.170 0.000 0.000 0.284 80 I C -0.465 175.698 176.117 0.077 0.000 1.060 80 I CA -0.626 60.709 61.300 0.058 0.000 1.071 80 I CB 1.710 39.733 38.000 0.038 0.000 1.216 80 I HN 0.875 nan 8.210 nan 0.000 0.442 81 E N 5.724 125.983 120.200 0.098 0.000 2.392 81 E HA 0.366 4.716 4.350 0.000 0.000 0.269 81 E C -1.667 174.996 176.600 0.106 0.000 0.924 81 E CA -0.863 55.601 56.400 0.108 0.000 0.784 81 E CB 2.577 32.342 29.700 0.107 0.000 1.292 81 E HN 0.393 nan 8.360 nan 0.000 0.447 82 Y N 1.041 121.347 120.300 0.009 0.000 2.304 82 Y HA 0.222 4.772 4.550 0.000 0.000 0.327 82 Y C -0.528 175.361 175.900 -0.019 0.000 1.209 82 Y CA 0.136 58.233 58.100 -0.004 0.000 1.299 82 Y CB 1.180 39.639 38.460 -0.000 0.000 1.249 82 Y HN 0.538 nan 8.280 nan 0.000 0.519 83 D N 7.614 127.546 120.400 -0.780 0.000 2.420 83 D HA 0.259 4.899 4.640 0.000 0.000 0.255 83 D C -2.180 173.688 176.300 -0.721 0.000 1.185 83 D CA -2.454 51.236 54.000 -0.517 0.000 0.904 83 D CB 1.737 42.301 40.800 -0.393 0.000 1.102 83 D HN 0.311 nan 8.370 nan 0.000 0.534 84 P HA -0.123 nan 4.420 nan 0.000 0.222 84 P C 0.913 178.124 177.300 -0.149 0.000 1.147 84 P CA 0.787 63.922 63.100 0.057 0.000 0.790 84 P CB 0.252 32.130 31.700 0.296 0.000 0.780 85 N N -0.634 117.818 118.700 -0.413 0.000 2.515 85 N HA -0.072 4.668 4.740 0.000 0.000 0.185 85 N C 1.592 176.846 175.510 -0.426 0.000 1.109 85 N CA 0.424 53.045 53.050 -0.714 0.000 0.903 85 N CB -0.106 37.245 38.487 -1.892 0.000 0.969 85 N HN -0.079 nan 8.380 nan 0.000 0.450 86 R N -1.161 119.130 120.500 -0.348 0.000 2.531 86 R HA 0.253 4.593 4.340 0.000 0.000 0.316 86 R C 0.004 176.174 176.300 -0.217 0.000 0.955 86 R CA 0.308 56.264 56.100 -0.240 0.000 1.120 86 R CB 0.591 30.765 30.300 -0.210 0.000 1.361 86 R HN 0.056 nan 8.270 nan 0.000 0.534 87 S N -0.686 114.863 115.700 -0.252 0.000 3.350 87 S HA -0.282 4.188 4.470 0.000 0.000 0.341 87 S C 0.084 174.604 174.600 -0.134 0.000 1.176 87 S CA 1.023 59.168 58.200 -0.092 0.000 0.972 87 S CB -1.305 61.912 63.200 0.028 0.000 0.953 87 S HN 0.555 nan 8.310 nan 0.000 0.565 88 A N 0.231 122.821 122.820 -0.382 0.000 2.530 88 A HA 0.779 5.099 4.320 0.000 0.000 0.288 88 A C -0.478 176.906 177.584 -0.334 0.000 1.172 88 A CA -0.797 51.108 52.037 -0.220 0.000 0.733 88 A CB 0.838 19.771 19.000 -0.111 0.000 1.320 88 A HN 0.128 nan 8.150 nan 0.000 0.419 89 N N 0.107 118.741 118.700 -0.109 0.000 2.509 89 N HA 0.666 5.406 4.740 0.000 0.000 0.287 89 N C -0.594 174.883 175.510 -0.055 0.000 1.121 89 N CA -0.041 52.978 53.050 -0.052 0.000 0.977 89 N CB 1.168 39.679 38.487 0.041 0.000 1.167 89 N HN 0.704 nan 8.380 nan 0.000 0.476 90 I N -2.350 118.205 120.570 -0.025 0.000 2.828 90 I HA 0.869 5.039 4.170 0.000 0.000 0.302 90 I C -0.868 175.320 176.117 0.119 0.000 1.101 90 I CA -1.261 60.053 61.300 0.023 0.000 1.031 90 I CB 2.254 40.231 38.000 -0.038 0.000 1.231 90 I HN 0.353 nan 8.210 nan 0.000 0.427 91 A N 4.267 127.174 122.820 0.145 0.000 2.374 91 A HA 0.797 5.117 4.320 0.000 0.000 0.317 91 A C -1.179 176.408 177.584 0.005 0.000 1.094 91 A CA -0.651 51.439 52.037 0.089 0.000 0.765 91 A CB 1.653 20.658 19.000 0.009 0.000 1.268 91 A HN 0.813 nan 8.150 nan 0.000 0.438 92 L N 3.132 124.249 121.223 -0.177 0.000 2.276 92 L HA 0.587 4.927 4.340 0.000 0.000 0.286 92 L C -1.072 175.579 176.870 -0.366 0.000 1.061 92 L CA -0.168 54.332 54.840 -0.567 0.000 0.807 92 L CB 0.620 42.363 42.059 -0.528 0.000 1.177 92 L HN 0.488 nan 8.230 nan 0.000 0.429 93 I N 4.640 124.959 120.570 -0.418 0.000 2.362 93 I HA 0.345 4.515 4.170 0.000 0.000 0.289 93 I C -0.407 175.406 176.117 -0.506 0.000 0.994 93 I CA -0.488 60.542 61.300 -0.451 0.000 1.158 93 I CB 1.180 38.847 38.000 -0.555 0.000 1.315 93 I HN 0.668 nan 8.210 nan 0.000 0.451 94 N N 6.045 124.500 118.700 -0.409 0.000 2.425 94 N HA 0.403 5.143 4.740 0.000 0.000 0.268 94 N C -1.073 174.250 175.510 -0.311 0.000 0.991 94 N CA -0.428 52.456 53.050 -0.277 0.000 0.931 94 N CB 1.112 39.504 38.487 -0.158 0.000 1.130 94 N HN 0.364 nan 8.380 nan 0.000 0.493 95 Y N 0.494 120.763 120.300 -0.051 0.000 2.335 95 Y HA 0.307 4.857 4.550 0.000 0.000 0.323 95 Y C 1.359 177.242 175.900 -0.030 0.000 1.224 95 Y CA -0.796 57.281 58.100 -0.038 0.000 1.241 95 Y CB 1.174 39.613 38.460 -0.035 0.000 1.235 95 Y HN 0.614 nan 8.280 nan 0.000 0.492 96 A N 0.724 123.643 122.820 0.165 0.000 2.234 96 A HA -0.190 4.130 4.320 0.000 0.000 0.216 96 A C 1.229 178.850 177.584 0.061 0.000 1.167 96 A CA 1.770 53.854 52.037 0.079 0.000 0.698 96 A CB -0.712 18.326 19.000 0.062 0.000 0.779 96 A HN 0.828 nan 8.150 nan 0.000 0.475 97 D N -3.474 116.972 120.400 0.078 0.000 2.398 97 D HA 0.325 4.965 4.640 0.000 0.000 0.210 97 D C 1.118 177.442 176.300 0.040 0.000 1.094 97 D CA 0.838 54.861 54.000 0.039 0.000 0.839 97 D CB -0.272 40.535 40.800 0.011 0.000 0.963 97 D HN 0.629 nan 8.370 nan 0.000 0.506 98 G N 0.447 109.282 108.800 0.058 0.000 2.254 98 G HA2 -0.291 3.669 3.960 0.000 0.000 0.225 98 G HA3 -0.291 3.669 3.960 0.000 0.000 0.225 98 G C 0.096 175.031 174.900 0.057 0.000 1.003 98 G CA 0.060 45.186 45.100 0.042 0.000 0.622 98 G HN 0.556 nan 8.290 nan 0.000 0.507 99 E N 0.951 121.208 120.200 0.095 0.000 2.383 99 E HA 0.558 4.908 4.350 0.000 0.000 0.264 99 E C 0.023 176.725 176.600 0.171 0.000 1.050 99 E CA -0.042 56.428 56.400 0.116 0.000 0.896 99 E CB 0.364 30.119 29.700 0.092 0.000 0.982 99 E HN 0.268 nan 8.360 nan 0.000 0.424 100 K N 2.351 122.806 120.400 0.092 0.000 2.259 100 K HA 0.533 4.853 4.320 0.000 0.000 0.249 100 K C -0.910 175.704 176.600 0.023 0.000 0.942 100 K CA -0.562 55.726 56.287 0.001 0.000 0.816 100 K CB 1.626 34.088 32.500 -0.063 0.000 1.155 100 K HN 0.398 nan 8.250 nan 0.000 0.428 101 R N 1.573 122.029 120.500 -0.074 0.000 2.663 101 R HA 0.290 4.630 4.340 0.000 0.000 0.267 101 R C -1.500 174.689 176.300 -0.184 0.000 1.038 101 R CA -0.888 55.200 56.100 -0.020 0.000 0.886 101 R CB 1.334 31.745 30.300 0.186 0.000 1.249 101 R HN 0.501 nan 8.270 nan 0.000 0.463 102 Y N 2.037 122.310 120.300 -0.046 0.000 2.420 102 Y HA 0.608 5.158 4.550 0.000 0.000 0.334 102 Y C 0.460 176.281 175.900 -0.131 0.000 1.094 102 Y CA -0.626 57.423 58.100 -0.084 0.000 1.126 102 Y CB 1.596 40.005 38.460 -0.084 0.000 1.217 102 Y HN 0.459 nan 8.280 nan 0.000 0.462 103 I N -0.138 120.471 120.570 0.065 0.000 3.095 103 I HA 0.509 4.679 4.170 0.000 0.000 0.310 103 I C -1.338 174.766 176.117 -0.022 0.000 1.196 103 I CA -1.284 59.986 61.300 -0.050 0.000 0.985 103 I CB 1.775 39.762 38.000 -0.021 0.000 1.250 103 I HN 0.240 nan 8.210 nan 0.000 0.446 104 I N 2.888 123.433 120.570 -0.043 0.000 2.556 104 I HA 0.277 4.447 4.170 0.000 0.000 0.284 104 I C 0.821 176.959 176.117 0.035 0.000 1.114 104 I CA 0.108 61.414 61.300 0.009 0.000 1.418 104 I CB 0.966 39.014 38.000 0.081 0.000 1.394 104 I HN 0.803 nan 8.210 nan 0.000 0.552 105 A N 9.209 132.038 122.820 0.014 0.000 2.310 105 A HA 0.573 4.893 4.320 0.000 0.000 0.300 105 A C -2.103 175.474 177.584 -0.012 0.000 1.269 105 A CA -1.175 50.872 52.037 0.017 0.000 0.909 105 A CB -0.376 18.635 19.000 0.019 0.000 1.144 105 A HN 0.472 nan 8.150 nan 0.000 0.540 106 P HA 0.060 nan 4.420 nan 0.000 0.272 106 P C -0.083 177.193 177.300 -0.040 0.000 1.248 106 P CA -0.366 62.691 63.100 -0.071 0.000 0.799 106 P CB 0.435 32.158 31.700 0.039 0.000 0.997 107 K N 1.600 121.969 120.400 -0.051 0.000 2.326 107 K HA 0.026 4.346 4.320 0.000 0.000 0.275 107 K C 0.182 176.781 176.600 -0.002 0.000 1.018 107 K CA -0.055 56.219 56.287 -0.022 0.000 0.962 107 K CB -0.243 32.243 32.500 -0.023 0.000 0.953 107 K HN 0.389 nan 8.250 nan 0.000 0.475 108 N N 0.463 119.165 118.700 0.004 0.000 2.909 108 N HA -0.227 4.513 4.740 0.000 0.000 0.242 108 N C -0.504 175.012 175.510 0.010 0.000 0.975 108 N CA 0.924 53.979 53.050 0.008 0.000 0.921 108 N CB -1.334 37.158 38.487 0.009 0.000 1.112 108 N HN 0.540 nan 8.380 nan 0.000 0.581 109 L N 1.373 122.603 121.223 0.011 0.000 2.380 109 L HA 0.293 4.633 4.340 0.000 0.000 0.273 109 L C 0.251 177.125 176.870 0.007 0.000 1.138 109 L CA 0.406 55.253 54.840 0.011 0.000 0.832 109 L CB 0.491 42.559 42.059 0.015 0.000 1.124 109 L HN 0.018 nan 8.230 nan 0.000 0.454 110 K N 3.618 124.019 120.400 0.002 0.000 2.395 110 K HA 0.624 4.944 4.320 0.000 0.000 0.247 110 K C -1.088 175.507 176.600 -0.008 0.000 0.973 110 K CA -0.915 55.372 56.287 -0.000 0.000 0.828 110 K CB 1.700 34.201 32.500 0.001 0.000 1.272 110 K HN 0.442 nan 8.250 nan 0.000 0.439 111 V N -0.144 119.765 119.914 -0.008 0.000 2.694 111 V HA 0.547 4.667 4.120 0.000 0.000 0.306 111 V C 0.725 176.807 176.094 -0.020 0.000 1.054 111 V CA 0.405 62.695 62.300 -0.017 0.000 1.161 111 V CB -0.735 31.080 31.823 -0.013 0.000 0.916 111 V HN 0.977 nan 8.190 nan 0.000 0.490 118 G N 1.114 109.912 108.800 -0.004 0.000 2.541 118 G HA2 0.181 4.141 3.960 0.000 0.000 0.686 118 G HA3 0.181 4.141 3.960 0.000 0.000 0.686 118 G C -2.678 172.218 174.900 -0.007 0.000 1.286 118 G CA -0.124 44.971 45.100 -0.009 0.000 0.894 118 G HN 0.733 nan 8.290 nan 0.000 0.575 119 P HA 0.015 nan 4.420 nan 0.000 0.218 119 P C 0.954 178.252 177.300 -0.005 0.000 1.148 119 P CA 1.827 64.922 63.100 -0.008 0.000 0.822 119 P CB 0.049 31.743 31.700 -0.010 0.000 0.784 120 D N -1.190 119.208 120.400 -0.004 0.000 2.339 120 D HA 0.137 4.777 4.640 0.000 0.000 0.217 120 D C 0.877 177.178 176.300 0.003 0.000 1.050 120 D CA 0.048 54.048 54.000 -0.001 0.000 0.856 120 D CB -0.310 40.490 40.800 -0.001 0.000 0.922 120 D HN 0.092 nan 8.370 nan 0.000 0.518 121 A N 1.388 124.211 122.820 0.004 0.000 2.507 121 A HA 0.047 4.367 4.320 0.000 0.000 0.235 121 A C 0.264 177.853 177.584 0.008 0.000 1.070 121 A CA -0.038 52.004 52.037 0.009 0.000 0.768 121 A CB 0.214 19.220 19.000 0.010 0.000 1.011 121 A HN 0.026 nan 8.150 nan 0.000 0.502 122 D N 0.515 120.921 120.400 0.011 0.000 2.341 122 D HA 0.217 4.857 4.640 0.000 0.000 0.245 122 D C 0.005 176.311 176.300 0.011 0.000 1.106 122 D CA -0.414 53.592 54.000 0.010 0.000 0.905 122 D CB 0.394 41.201 40.800 0.011 0.000 1.202 122 D HN 0.225 nan 8.370 nan 0.000 0.426 123 I N 3.762 124.338 120.570 0.010 0.000 2.349 123 I HA 0.136 4.306 4.170 0.000 0.000 0.302 123 I C 0.490 176.616 176.117 0.016 0.000 1.180 123 I CA 0.355 61.663 61.300 0.012 0.000 1.405 123 I CB -1.280 36.727 38.000 0.011 0.000 1.474 123 I HN 0.331 nan 8.210 nan 0.000 0.632 124 K N 6.052 126.463 120.400 0.019 0.000 2.464 124 K HA 0.513 4.833 4.320 0.000 0.000 0.253 124 K C -0.074 176.546 176.600 0.034 0.000 0.933 124 K CA -0.853 55.448 56.287 0.023 0.000 0.801 124 K CB 2.741 35.252 32.500 0.019 0.000 1.271 124 K HN 0.460 nan 8.250 nan 0.000 0.430 125 I N 0.537 121.132 120.570 0.042 0.000 2.919 125 I HA 0.059 4.229 4.170 0.000 0.000 0.303 125 I C 0.821 176.978 176.117 0.065 0.000 1.221 125 I CA 1.221 62.560 61.300 0.066 0.000 1.444 125 I CB -0.041 37.995 38.000 0.060 0.000 1.331 125 I HN 0.924 nan 8.210 nan 0.000 0.572 126 G N 4.040 112.898 108.800 0.097 0.000 2.241 126 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 126 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 126 G C 0.170 175.098 174.900 0.048 0.000 0.998 126 G CA 0.154 45.302 45.100 0.081 0.000 0.621 126 G HN 0.832 nan 8.290 nan 0.000 0.519 127 N N 1.085 119.805 118.700 0.033 0.000 2.530 127 N HA 0.560 5.300 4.740 0.000 0.000 0.277 127 N C -0.031 175.479 175.510 -0.001 0.000 1.168 127 N CA 0.378 53.441 53.050 0.022 0.000 0.979 127 N CB 1.207 39.705 38.487 0.020 0.000 1.141 127 N HN 0.579 nan 8.380 nan 0.000 0.459 128 A N 2.414 125.234 122.820 0.001 0.000 2.304 128 A HA 0.667 4.987 4.320 0.000 0.000 0.314 128 A C -1.062 176.515 177.584 -0.011 0.000 1.187 128 A CA -0.458 51.568 52.037 -0.018 0.000 0.810 128 A CB 0.388 19.383 19.000 -0.009 0.000 1.183 128 A HN 0.491 nan 8.150 nan 0.000 0.487 129 L N 1.879 123.091 121.223 -0.018 0.000 2.409 129 L HA 0.631 4.971 4.340 0.000 0.000 0.255 129 L C -2.758 174.103 176.870 -0.015 0.000 1.027 129 L CA -2.071 52.761 54.840 -0.013 0.000 0.834 129 L CB 1.349 43.403 42.059 -0.009 0.000 1.426 129 L HN 0.290 nan 8.230 nan 0.000 0.411 130 P HA 0.202 nan 4.420 nan 0.000 0.268 130 P C 0.980 178.272 177.300 -0.013 0.000 1.204 130 P CA -0.127 62.964 63.100 -0.015 0.000 0.768 130 P CB 0.551 32.240 31.700 -0.018 0.000 0.842 131 L N 2.448 123.665 121.223 -0.011 0.000 2.137 131 L HA -0.259 4.081 4.340 0.000 0.000 0.213 131 L C 2.269 179.138 176.870 -0.002 0.000 1.085 131 L CA 1.823 56.660 54.840 -0.004 0.000 0.760 131 L CB -0.754 41.308 42.059 0.005 0.000 0.893 131 L HN 0.557 nan 8.230 nan 0.000 0.434 132 E N 0.005 120.200 120.200 -0.009 0.000 2.338 132 E HA -0.226 4.124 4.350 0.000 0.000 0.197 132 E C 0.983 177.579 176.600 -0.006 0.000 1.007 132 E CA 1.504 57.898 56.400 -0.009 0.000 0.849 132 E CB -0.397 29.291 29.700 -0.020 0.000 0.774 132 E HN 0.635 nan 8.360 nan 0.000 0.506 133 N N 0.407 119.103 118.700 -0.006 0.000 2.268 133 N HA 0.242 4.982 4.740 0.000 0.000 0.204 133 N C -0.547 174.962 175.510 -0.001 0.000 1.124 133 N CA -0.140 52.907 53.050 -0.004 0.000 0.838 133 N CB 0.541 39.024 38.487 -0.006 0.000 0.994 133 N HN 0.142 nan 8.380 nan 0.000 0.489 134 I N 1.191 121.762 120.570 0.001 0.000 2.404 134 I HA 0.347 4.517 4.170 0.000 0.000 0.293 134 I C -2.315 173.806 176.117 0.008 0.000 0.992 134 I CA -2.505 58.797 61.300 0.004 0.000 1.149 134 I CB 1.644 39.645 38.000 0.002 0.000 1.315 134 I HN -0.264 nan 8.210 nan 0.000 0.446 135 P HA 0.057 nan 4.420 nan 0.000 0.267 135 P C -0.207 177.101 177.300 0.013 0.000 1.205 135 P CA -0.190 62.916 63.100 0.011 0.000 0.765 135 P CB 0.425 32.131 31.700 0.011 0.000 0.828 136 V N 3.387 123.309 119.914 0.013 0.000 2.694 136 V HA 0.185 4.305 4.120 0.000 0.000 0.306 136 V C 1.711 177.814 176.094 0.015 0.000 1.054 136 V CA 2.250 64.559 62.300 0.015 0.000 1.161 136 V CB -0.154 31.678 31.823 0.014 0.000 0.916 136 V HN 1.053 nan 8.190 nan 0.000 0.490 137 G N 3.392 112.202 108.800 0.016 0.000 2.213 137 G HA2 -0.228 3.732 3.960 0.000 0.000 0.236 137 G HA3 -0.228 3.732 3.960 0.000 0.000 0.236 137 G C 0.382 175.294 174.900 0.020 0.000 0.991 137 G CA 0.227 45.337 45.100 0.017 0.000 0.629 137 G HN 1.242 nan 8.290 nan 0.000 0.517 138 T N 0.224 114.790 114.554 0.021 0.000 2.907 138 T HA 0.657 5.007 4.350 0.000 0.000 0.298 138 T C 0.587 175.307 174.700 0.033 0.000 1.017 138 T CA -0.584 61.531 62.100 0.026 0.000 1.118 138 T CB 1.590 70.472 68.868 0.023 0.000 0.948 138 T HN 0.523 nan 8.240 nan 0.000 0.531 139 L N 3.348 124.598 121.223 0.044 0.000 2.371 139 L HA 0.644 4.984 4.340 0.000 0.000 0.272 139 L C 0.308 177.230 176.870 0.086 0.000 1.124 139 L CA -0.795 54.082 54.840 0.061 0.000 0.816 139 L CB 1.160 43.257 42.059 0.064 0.000 1.129 139 L HN 0.764 nan 8.230 nan 0.000 0.448 140 V N -0.798 119.173 119.914 0.095 0.000 3.159 140 V HA 0.701 4.821 4.120 0.000 0.000 0.308 140 V C -0.948 175.239 176.094 0.155 0.000 1.190 140 V CA -0.701 61.653 62.300 0.090 0.000 1.037 140 V CB 2.039 33.864 31.823 0.004 0.000 1.060 140 V HN 0.911 nan 8.190 nan 0.000 0.437 141 H N 0.439 119.529 119.070 0.034 0.000 2.942 141 H HA 0.557 5.113 4.556 -0.000 0.000 0.316 141 H C -0.042 175.317 175.328 0.053 0.000 1.323 141 H CA -0.266 55.805 56.048 0.039 0.000 1.144 141 H CB 1.209 30.997 29.762 0.043 0.000 1.866 141 H HN 0.937 nan 8.280 nan 0.000 0.545 142 N N -0.118 118.660 118.700 0.130 0.000 2.705 142 N HA -0.180 4.560 4.740 0.000 0.000 0.255 142 N C -1.228 174.291 175.510 0.015 0.000 1.008 142 N CA 0.538 53.642 53.050 0.089 0.000 0.742 142 N CB -1.674 36.899 38.487 0.144 0.000 0.906 142 N HN 0.563 nan 8.380 nan 0.000 0.541 143 I N 0.522 121.100 120.570 0.013 0.000 2.471 143 I HA 0.068 4.238 4.170 0.000 0.000 0.286 143 I C 1.127 177.247 176.117 0.004 0.000 1.079 143 I CA -0.135 61.166 61.300 0.002 0.000 1.398 143 I CB 0.780 38.786 38.000 0.009 0.000 1.403 143 I HN 0.266 nan 8.210 nan 0.000 0.530 144 E N 5.632 125.834 120.200 0.004 0.000 2.313 144 E HA 0.215 4.565 4.350 0.000 0.000 0.276 144 E C 0.376 176.980 176.600 0.008 0.000 1.031 144 E CA -0.311 56.092 56.400 0.006 0.000 0.857 144 E CB 0.937 30.641 29.700 0.007 0.000 1.040 144 E HN 0.600 nan 8.360 nan 0.000 0.408 145 L N 3.116 124.343 121.223 0.006 0.000 2.463 145 L HA 0.201 4.541 4.340 0.000 0.000 0.219 145 L C 0.633 177.511 176.870 0.013 0.000 1.088 145 L CA 0.247 55.094 54.840 0.012 0.000 0.849 145 L CB 0.056 42.120 42.059 0.007 0.000 1.012 145 L HN 0.274 nan 8.230 nan 0.000 0.468 146 K N 1.016 121.420 120.400 0.007 0.000 2.545 146 K HA 0.397 4.717 4.320 0.000 0.000 0.252 146 K C -2.703 173.897 176.600 0.001 0.000 0.948 146 K CA -2.182 54.108 56.287 0.004 0.000 0.827 146 K CB 1.753 34.255 32.500 0.004 0.000 1.128 146 K HN -0.331 nan 8.250 nan 0.000 0.429 147 P HA -0.029 nan 4.420 nan 0.000 0.259 147 P C 0.208 177.505 177.300 -0.004 0.000 1.155 147 P CA 1.476 64.571 63.100 -0.008 0.000 0.759 147 P CB 0.460 32.150 31.700 -0.017 0.000 0.753 148 G N 3.164 111.963 108.800 -0.001 0.000 2.273 148 G HA2 -0.313 3.647 3.960 0.000 0.000 0.280 148 G HA3 -0.313 3.647 3.960 0.000 0.000 0.280 148 G C 0.791 175.696 174.900 0.009 0.000 1.047 148 G CA -0.078 45.024 45.100 0.003 0.000 0.869 148 G HN 0.629 nan 8.290 nan 0.000 0.502 149 R N -0.434 120.073 120.500 0.013 0.000 2.549 149 R HA 0.426 4.766 4.340 0.000 0.000 0.344 149 R C 1.277 177.592 176.300 0.025 0.000 0.979 149 R CA 0.688 56.797 56.100 0.015 0.000 1.140 149 R CB 0.398 30.703 30.300 0.007 0.000 1.377 149 R HN 1.635 nan 8.270 nan 0.000 0.541 150 G N -0.075 108.747 108.800 0.036 0.000 2.846 150 G HA2 -0.242 3.718 3.960 0.000 0.000 0.660 150 G HA3 -0.242 3.718 3.960 0.000 0.000 0.660 150 G C -0.052 174.873 174.900 0.042 0.000 1.464 150 G CA -0.528 44.611 45.100 0.065 0.000 0.891 150 G HN 0.319 nan 8.290 nan 0.000 0.552 151 G N -0.889 107.951 108.800 0.066 0.000 2.406 151 G HA2 0.513 4.473 3.960 0.000 0.000 0.251 151 G HA3 0.513 4.473 3.960 0.000 0.000 0.251 151 G C 0.587 175.455 174.900 -0.054 0.000 1.271 151 G CA 0.419 45.533 45.100 0.023 0.000 0.859 151 G HN 0.847 nan 8.290 nan 0.000 0.540 152 Q N 0.787 120.555 119.800 -0.054 0.000 2.185 152 Q HA 0.286 4.626 4.340 0.000 0.000 0.234 152 Q C 0.246 176.203 176.000 -0.072 0.000 0.819 152 Q CA 0.023 55.775 55.803 -0.086 0.000 0.961 152 Q CB 1.071 29.775 28.738 -0.056 0.000 1.140 152 Q HN 0.385 nan 8.270 nan 0.000 0.492 153 L N 1.051 122.250 121.223 -0.039 0.000 2.333 153 L HA 0.334 4.674 4.340 0.000 0.000 0.280 153 L C 0.076 176.949 176.870 0.006 0.000 1.004 153 L CA -0.795 54.033 54.840 -0.019 0.000 0.820 153 L CB 2.143 44.200 42.059 -0.004 0.000 1.247 153 L HN -0.066 nan 8.230 nan 0.000 0.416 154 V N 1.378 121.296 119.914 0.007 0.000 4.032 154 V HA -0.348 3.772 4.120 0.000 0.000 0.231 154 V C 1.939 178.079 176.094 0.077 0.000 0.429 154 V CA 1.344 63.671 62.300 0.045 0.000 0.934 154 V CB -2.355 29.523 31.823 0.091 0.000 1.004 154 V HN 0.968 nan 8.190 nan 0.000 1.283 155 R N 0.524 121.030 120.500 0.009 0.000 2.189 155 R HA -0.223 4.117 4.340 0.000 0.000 0.252 155 R C 1.715 178.136 176.300 0.200 0.000 1.134 155 R CA 3.019 59.125 56.100 0.010 0.000 0.954 155 R CB -0.194 29.898 30.300 -0.347 0.000 0.890 155 R HN 1.182 nan 8.270 nan 0.000 0.443 156 A N -2.997 119.884 122.820 0.102 0.000 2.654 156 A HA 0.533 4.853 4.320 0.000 0.000 0.203 156 A C -0.603 176.994 177.584 0.022 0.000 1.306 156 A CA 0.113 52.212 52.037 0.104 0.000 1.041 156 A CB 0.688 19.785 19.000 0.163 0.000 1.217 156 A HN 0.272 nan 8.150 nan 0.000 0.510 157 A N -0.634 122.190 122.820 0.007 0.000 2.422 157 A HA 0.867 5.187 4.320 0.000 0.000 0.302 157 A C 0.580 178.162 177.584 -0.003 0.000 1.041 157 A CA 0.144 52.177 52.037 -0.007 0.000 0.708 157 A CB 0.796 19.786 19.000 -0.016 0.000 1.257 157 A HN 2.117 nan 8.150 nan 0.000 0.414 158 G N 0.205 109.002 108.800 -0.004 0.000 2.456 158 G HA2 0.344 4.304 3.960 0.000 0.000 0.204 158 G HA3 0.344 4.304 3.960 0.000 0.000 0.204 158 G C -0.336 174.564 174.900 -0.000 0.000 1.193 158 G CA 0.076 45.175 45.100 -0.000 0.000 1.220 158 G HN 1.588 nan 8.290 nan 0.000 0.565 159 T N 1.352 115.911 114.554 0.008 0.000 2.991 159 T HA 0.629 4.979 4.350 0.000 0.000 0.303 159 T C 0.043 174.759 174.700 0.028 0.000 1.015 159 T CA 0.326 62.432 62.100 0.010 0.000 1.007 159 T CB 1.433 70.307 68.868 0.010 0.000 1.034 159 T HN 1.360 nan 8.240 nan 0.000 0.446 160 S N 2.078 117.800 115.700 0.036 0.000 2.552 160 S HA 0.476 4.946 4.470 0.000 0.000 0.289 160 S C 1.035 175.673 174.600 0.063 0.000 1.304 160 S CA -0.728 57.520 58.200 0.081 0.000 1.063 160 S CB 0.564 63.829 63.200 0.108 0.000 0.848 160 S HN 0.945 nan 8.310 nan 0.000 0.499 161 A N 1.995 124.855 122.820 0.066 0.000 2.398 161 A HA 0.531 4.851 4.320 0.000 0.000 0.264 161 A C 0.361 177.971 177.584 0.043 0.000 1.564 161 A CA -0.193 51.871 52.037 0.045 0.000 0.828 161 A CB -0.016 19.007 19.000 0.039 0.000 1.444 161 A HN 0.912 nan 8.150 nan 0.000 0.565 162 Q N -1.671 118.149 119.800 0.033 0.000 2.378 162 Q HA 0.469 4.809 4.340 0.000 0.000 0.262 162 Q C -2.019 173.996 176.000 0.025 0.000 0.978 162 Q CA -0.640 55.181 55.803 0.030 0.000 0.918 162 Q CB 1.679 30.433 28.738 0.026 0.000 1.415 162 Q HN 0.573 nan 8.270 nan 0.000 0.409 163 V N 5.534 125.462 119.914 0.024 0.000 2.521 163 V HA 0.072 4.192 4.120 0.000 0.000 0.286 163 V C 0.513 176.619 176.094 0.020 0.000 1.034 163 V CA 0.345 62.658 62.300 0.022 0.000 1.045 163 V CB 0.883 32.718 31.823 0.020 0.000 0.974 163 V HN 0.832 nan 8.190 nan 0.000 0.480 164 L N 3.833 125.068 121.223 0.020 0.000 2.609 164 L HA 0.597 4.937 4.340 0.000 0.000 0.230 164 L C 0.948 177.828 176.870 0.017 0.000 1.064 164 L CA 1.025 55.875 54.840 0.016 0.000 0.873 164 L CB 0.331 42.399 42.059 0.014 0.000 1.139 164 L HN 0.851 nan 8.230 nan 0.000 0.490 165 G N -0.805 108.007 108.800 0.021 0.000 2.579 165 G HA2 0.396 4.356 3.960 0.000 0.000 0.292 165 G HA3 0.396 4.356 3.960 0.000 0.000 0.292 165 G C -1.670 173.250 174.900 0.033 0.000 1.484 165 G CA -0.719 44.395 45.100 0.023 0.000 0.813 165 G HN -0.239 nan 8.290 nan 0.000 0.515 166 K N 1.330 121.751 120.400 0.034 0.000 2.376 166 K HA 0.489 4.809 4.320 0.000 0.000 0.257 166 K C -1.197 175.434 176.600 0.051 0.000 0.939 166 K CA -0.730 55.583 56.287 0.044 0.000 0.809 166 K CB 2.654 35.172 32.500 0.030 0.000 1.121 166 K HN 0.578 nan 8.250 nan 0.000 0.425 167 E N 1.995 122.243 120.200 0.081 0.000 2.283 167 E HA 0.267 4.617 4.350 0.000 0.000 0.258 167 E C 0.426 177.095 176.600 0.115 0.000 0.893 167 E CA -0.511 55.940 56.400 0.086 0.000 0.798 167 E CB 1.916 31.666 29.700 0.082 0.000 1.242 167 E HN 0.849 nan 8.360 nan 0.000 0.414 168 G N 4.970 113.810 108.800 0.067 0.000 2.629 168 G HA2 -0.438 3.522 3.960 0.000 0.000 0.313 168 G HA3 -0.438 3.522 3.960 0.000 0.000 0.313 168 G C 0.640 175.541 174.900 0.001 0.000 1.217 168 G CA 1.018 46.146 45.100 0.048 0.000 0.994 168 G HN 0.588 nan 8.290 nan 0.000 0.549 169 K N 0.036 120.397 120.400 -0.064 0.000 2.446 169 K HA 0.530 4.850 4.320 0.000 0.000 0.203 169 K C -0.120 176.202 176.600 -0.462 0.000 1.027 169 K CA -0.194 55.943 56.287 -0.251 0.000 1.166 169 K CB 0.078 32.382 32.500 -0.327 0.000 0.869 169 K HN 0.528 nan 8.250 nan 0.000 0.504 170 Y N -0.364 119.935 120.300 -0.001 0.000 2.570 170 Y HA 0.496 5.046 4.550 -0.000 0.000 0.345 170 Y C -0.642 175.257 175.900 -0.001 0.000 1.014 170 Y CA -1.334 56.765 58.100 -0.001 0.000 1.063 170 Y CB 2.491 40.950 38.460 -0.001 0.000 1.272 170 Y HN -0.309 nan 8.280 nan 0.000 0.477 171 V N 3.947 123.972 119.914 0.185 0.000 2.447 171 V HA 0.346 4.466 4.120 0.000 0.000 0.292 171 V C -0.511 175.638 176.094 0.092 0.000 1.021 171 V CA -0.784 61.576 62.300 0.100 0.000 0.850 171 V CB 1.289 33.145 31.823 0.056 0.000 1.005 171 V HN 0.545 nan 8.190 nan 0.000 0.426 172 I N 5.375 125.985 120.570 0.066 0.000 2.441 172 I HA 0.367 4.537 4.170 0.000 0.000 0.287 172 I C -0.237 175.898 176.117 0.030 0.000 1.049 172 I CA 0.090 61.414 61.300 0.039 0.000 1.381 172 I CB 1.315 39.327 38.000 0.021 0.000 1.409 172 I HN 0.263 nan 8.210 nan 0.000 0.523 173 V N 7.001 126.931 119.914 0.025 0.000 2.709 173 V HA 0.430 4.550 4.120 0.000 0.000 0.308 173 V C -0.141 175.963 176.094 0.016 0.000 1.062 173 V CA -0.830 61.483 62.300 0.022 0.000 0.901 173 V CB 2.232 34.070 31.823 0.026 0.000 1.003 173 V HN 0.617 nan 8.190 nan 0.000 0.425 174 R N 4.716 125.226 120.500 0.016 0.000 2.215 174 R HA 0.525 4.865 4.340 0.000 0.000 0.336 174 R C -0.749 175.560 176.300 0.016 0.000 0.996 174 R CA -0.472 55.636 56.100 0.013 0.000 0.847 174 R CB 0.653 30.960 30.300 0.011 0.000 1.127 174 R HN 0.669 nan 8.270 nan 0.000 0.465 175 L N 2.932 124.163 121.223 0.014 0.000 2.473 175 L HA 0.090 4.430 4.340 0.000 0.000 0.268 175 L C 1.839 178.718 176.870 0.014 0.000 1.215 175 L CA -0.050 54.800 54.840 0.016 0.000 0.823 175 L CB 0.487 42.553 42.059 0.012 0.000 1.099 175 L HN 0.721 nan 8.230 nan 0.000 0.483 176 A N 1.119 123.949 122.820 0.016 0.000 2.084 176 A HA -0.178 4.142 4.320 0.000 0.000 0.221 176 A C 2.083 179.672 177.584 0.009 0.000 1.161 176 A CA 1.898 53.943 52.037 0.013 0.000 0.653 176 A CB -0.656 18.352 19.000 0.014 0.000 0.802 176 A HN 0.858 nan 8.150 nan 0.000 0.457 177 S N -1.754 113.950 115.700 0.007 0.000 2.701 177 S HA 0.371 4.841 4.470 0.000 0.000 0.220 177 S C 1.421 176.023 174.600 0.003 0.000 0.954 177 S CA 0.988 59.190 58.200 0.004 0.000 0.936 177 S CB -0.611 62.590 63.200 0.002 0.000 0.777 177 S HN 1.912 nan 8.310 nan 0.000 0.518 178 G N 0.662 109.465 108.800 0.005 0.000 2.234 178 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 178 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 178 G C -0.087 174.814 174.900 0.002 0.000 0.987 178 G CA 0.334 45.436 45.100 0.003 0.000 0.625 178 G HN 0.689 nan 8.290 nan 0.000 0.532 179 E N 0.194 120.395 120.200 0.002 0.000 2.413 179 E HA 0.410 4.760 4.350 0.000 0.000 0.263 179 E C -0.151 176.450 176.600 0.001 0.000 1.015 179 E CA -0.069 56.331 56.400 -0.000 0.000 0.916 179 E CB 0.697 30.397 29.700 -0.000 0.000 0.947 179 E HN 0.183 nan 8.360 nan 0.000 0.440 180 V N 5.653 125.565 119.914 -0.003 0.000 2.540 180 V HA 0.495 4.615 4.120 0.000 0.000 0.302 180 V C 0.031 176.120 176.094 -0.007 0.000 1.035 180 V CA -0.740 61.558 62.300 -0.003 0.000 0.873 180 V CB 1.565 33.385 31.823 -0.006 0.000 0.992 180 V HN 0.679 nan 8.190 nan 0.000 0.428 184 L N 3.446 124.734 121.223 0.109 0.000 2.462 184 L HA 0.247 4.587 4.340 0.000 0.000 0.272 184 L C 1.597 178.429 176.870 -0.063 0.000 1.166 184 L CA 0.661 55.444 54.840 -0.095 0.000 0.880 184 L CB 1.035 43.016 42.059 -0.131 0.000 1.142 184 L HN 0.948 nan 8.230 nan 0.000 0.473 185 G N 3.311 112.055 108.800 -0.094 0.000 2.532 185 G HA2 -0.241 3.719 3.960 0.000 0.000 0.222 185 G HA3 -0.241 3.719 3.960 0.000 0.000 0.222 185 G C 1.513 176.385 174.900 -0.046 0.000 1.102 185 G CA 0.418 45.487 45.100 -0.051 0.000 0.742 185 G HN 0.580 nan 8.290 nan 0.000 0.577 186 K N -0.227 120.135 120.400 -0.063 0.000 2.283 186 K HA 0.011 4.331 4.320 0.000 0.000 0.202 186 K C 1.062 177.644 176.600 -0.029 0.000 1.048 186 K CA -0.034 56.224 56.287 -0.047 0.000 0.948 186 K CB -0.604 31.863 32.500 -0.055 0.000 0.742 186 K HN 0.299 nan 8.250 nan 0.000 0.458 187 C N 2.306 121.592 119.300 -0.023 0.000 2.637 187 C HA 0.170 4.630 4.460 0.000 0.000 0.418 187 C C 1.013 175.998 174.990 -0.009 0.000 1.319 187 C CA -0.639 58.373 59.018 -0.010 0.000 1.949 187 C CB -0.231 27.509 27.740 0.001 0.000 2.639 187 C HN 0.328 nan 8.230 nan 0.000 0.594 188 R N 1.798 122.293 120.500 -0.007 0.000 2.549 188 R HA 0.776 5.116 4.340 0.000 0.000 0.267 188 R C -0.410 175.879 176.300 -0.018 0.000 1.045 188 R CA -0.363 55.730 56.100 -0.012 0.000 1.115 188 R CB 0.857 31.152 30.300 -0.008 0.000 1.121 188 R HN 0.826 nan 8.270 nan 0.000 0.543 189 A N 0.479 123.277 122.820 -0.036 0.000 2.589 189 A HA 0.442 4.762 4.320 0.000 0.000 0.296 189 A C -1.056 176.453 177.584 -0.125 0.000 1.062 189 A CA -0.752 51.242 52.037 -0.072 0.000 0.686 189 A CB 1.933 20.901 19.000 -0.053 0.000 1.282 189 A HN 0.544 nan 8.150 nan 0.000 0.404 190 T N 1.518 115.909 114.554 -0.271 0.000 2.799 190 T HA 0.487 4.837 4.350 0.000 0.000 0.286 190 T C 0.206 174.700 174.700 -0.344 0.000 0.973 190 T CA -0.291 61.604 62.100 -0.342 0.000 1.035 190 T CB 1.070 69.635 68.868 -0.505 0.000 0.932 190 T HN 0.606 nan 8.240 nan 0.000 0.469 191 V N 3.219 123.074 119.914 -0.097 0.000 2.572 191 V HA 0.632 4.752 4.120 0.000 0.000 0.291 191 V C 1.000 177.195 176.094 0.168 0.000 1.039 191 V CA 0.410 62.722 62.300 0.020 0.000 1.055 191 V CB 0.126 31.967 31.823 0.030 0.000 0.969 191 V HN 1.266 nan 8.190 nan 0.000 0.482 192 G N 4.352 113.291 108.800 0.232 0.000 2.347 192 G HA2 0.068 4.028 3.960 0.000 0.000 0.477 192 G HA3 0.068 4.028 3.960 0.000 0.000 0.477 192 G C -1.214 173.807 174.900 0.201 0.000 1.349 192 G CA -0.912 44.335 45.100 0.245 0.000 1.000 192 G HN 0.636 nan 8.290 nan 0.000 0.605 193 E N -0.895 119.304 120.200 -0.001 0.000 2.151 193 E HA 0.556 4.906 4.350 0.000 0.000 0.275 193 E C 0.250 176.704 176.600 -0.242 0.000 0.936 193 E CA -0.692 55.660 56.400 -0.079 0.000 0.777 193 E CB 2.655 32.339 29.700 -0.028 0.000 1.108 193 E HN 0.718 nan 8.360 nan 0.000 0.401 194 V N 0.000 119.744 119.914 -0.284 0.000 2.409 194 V HA 0.000 4.120 4.120 0.000 0.000 0.244 194 V CA 0.000 62.140 62.300 -0.267 0.000 1.235 194 V CB 0.000 31.663 31.823 -0.267 0.000 1.184 194 V HN 0.000 nan 8.190 nan 0.000 0.556