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 2g8u_1_A DATA FIRST_RESID 62 DATA SEQUENCE EIIWESLSVD VGSQGNPGIV EYKGVDTKTG EVLFEREPIP IGTNNMGEFL DATA SEQUENCE AIVHGLRYLK ERNSRKPIYS NSQTAIKWVK DKKAKSTLVR NEETALIWKL DATA SEQUENCE VDEAEEWLNT HTYETPILKW QTDKWGEIKA DY 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 62 E HA 0.000 nan 4.350 nan 0.000 0.291 62 E C 0.000 176.383 176.600 -0.362 0.000 1.382 62 E CA 0.000 56.334 56.400 -0.111 0.000 0.976 62 E CB 0.000 29.741 29.700 0.068 0.000 0.812 63 I N 2.506 122.686 120.570 -0.649 0.000 2.304 63 I HA 0.316 4.509 4.170 0.038 0.000 0.291 63 I C 0.328 176.108 176.117 -0.562 0.000 1.018 63 I CA -0.827 59.870 61.300 -1.005 0.000 1.260 63 I CB 0.983 38.051 38.000 -1.553 0.000 1.390 63 I HN 0.228 nan 8.210 nan 0.000 0.475 64 I N 6.308 126.769 120.570 -0.182 0.000 2.260 64 I HA 0.011 4.204 4.170 0.038 0.000 0.297 64 I C 0.265 176.381 176.117 -0.001 0.000 1.143 64 I CA -0.127 61.160 61.300 -0.022 0.000 1.271 64 I CB 0.197 38.211 38.000 0.024 0.000 1.461 64 I HN 0.760 nan 8.210 nan 0.000 0.530 65 W N 2.854 124.207 121.300 0.088 0.000 2.421 65 W HA -0.118 4.565 4.660 0.038 0.000 0.270 65 W C 1.498 178.055 176.519 0.063 0.000 1.233 65 W CA 0.072 57.464 57.345 0.079 0.000 1.226 65 W CB -0.088 29.386 29.460 0.023 0.000 1.121 65 W HN 0.466 nan 8.180 nan 0.000 0.579 66 E N 1.677 122.014 120.200 0.229 0.000 2.110 66 E HA 0.151 4.524 4.350 0.038 0.000 0.300 66 E C -0.047 176.605 176.600 0.086 0.000 1.278 66 E CA -0.133 56.352 56.400 0.141 0.000 1.365 66 E CB -0.392 29.372 29.700 0.106 0.000 1.283 66 E HN 0.043 nan 8.360 nan 0.000 0.490 67 S N 1.451 117.206 115.700 0.092 0.000 2.705 67 S HA 0.506 4.999 4.470 0.038 0.000 0.280 67 S C -1.135 173.487 174.600 0.036 0.000 1.174 67 S CA -1.100 57.119 58.200 0.033 0.000 0.823 67 S CB 1.291 64.473 63.200 -0.029 0.000 1.162 67 S HN 0.213 nan 8.310 nan 0.000 0.487 68 L N 1.482 122.703 121.223 -0.003 0.000 2.319 68 L HA 0.713 5.076 4.340 0.038 0.000 0.281 68 L C -0.835 176.011 176.870 -0.040 0.000 1.005 68 L CA 0.084 54.897 54.840 -0.044 0.000 0.828 68 L CB 1.739 43.773 42.059 -0.041 0.000 1.227 68 L HN 0.790 nan 8.230 nan 0.000 0.415 69 S N 4.101 119.744 115.700 -0.096 0.000 2.429 69 S HA 0.668 5.161 4.470 0.038 0.000 0.302 69 S C -0.585 173.892 174.600 -0.205 0.000 1.115 69 S CA -0.585 57.542 58.200 -0.122 0.000 1.095 69 S CB 1.315 64.347 63.200 -0.279 0.000 0.987 69 S HN 0.560 nan 8.310 nan 0.000 0.474 70 V N 1.091 120.921 119.914 -0.140 0.000 2.715 70 V HA 0.911 5.054 4.120 0.038 0.000 0.310 70 V C -0.895 175.147 176.094 -0.087 0.000 1.054 70 V CA -0.762 61.459 62.300 -0.130 0.000 0.928 70 V CB 1.936 33.727 31.823 -0.054 0.000 1.007 70 V HN 0.740 nan 8.190 nan 0.000 0.437 71 D N 1.614 121.999 120.400 -0.025 0.000 2.609 71 D HA 0.588 5.251 4.640 0.038 0.000 0.239 71 D C -1.586 174.865 176.300 0.251 0.000 1.229 71 D CA -0.327 53.707 54.000 0.056 0.000 0.808 71 D CB 2.525 43.325 40.800 -0.000 0.000 1.448 71 D HN 0.781 nan 8.370 nan 0.000 0.433 72 V N 1.088 121.131 119.914 0.214 0.000 2.630 72 V HA 0.943 5.086 4.120 0.038 0.000 0.305 72 V C -0.159 175.949 176.094 0.023 0.000 1.046 72 V CA 0.005 62.422 62.300 0.195 0.000 0.934 72 V CB 1.463 33.355 31.823 0.115 0.000 1.003 72 V HN 0.658 nan 8.190 nan 0.000 0.451 73 G N 3.929 112.505 108.800 -0.375 0.000 2.557 73 G HA2 0.655 4.638 3.960 0.038 0.000 0.310 73 G HA3 0.655 4.638 3.960 0.038 0.000 0.310 73 G C -0.607 174.059 174.900 -0.391 0.000 1.328 73 G CA 0.123 44.794 45.100 -0.714 0.000 0.945 73 G HN 1.304 nan 8.290 nan 0.000 0.494 74 S N 1.033 116.598 115.700 -0.224 0.000 2.704 74 S HA 0.712 5.205 4.470 0.038 0.000 0.296 74 S C -0.788 173.746 174.600 -0.109 0.000 1.138 74 S CA -0.870 57.245 58.200 -0.141 0.000 0.875 74 S CB 2.401 65.551 63.200 -0.082 0.000 1.151 74 S HN 0.611 nan 8.310 nan 0.000 0.500 75 Q N 0.442 120.195 119.800 -0.078 0.000 2.397 75 Q HA 0.515 4.878 4.340 0.038 0.000 0.260 75 Q C -0.136 175.842 176.000 -0.038 0.000 1.002 75 Q CA 0.087 55.857 55.803 -0.056 0.000 0.716 75 Q CB 0.630 29.336 28.738 -0.053 0.000 1.258 75 Q HN 1.649 nan 8.270 nan 0.000 0.477 76 G N 2.945 111.727 108.800 -0.030 0.000 2.728 76 G HA2 -0.264 3.719 3.960 0.038 0.000 0.686 76 G HA3 -0.264 3.719 3.960 0.038 0.000 0.686 76 G C -0.996 173.893 174.900 -0.020 0.000 1.337 76 G CA -0.382 44.706 45.100 -0.020 0.000 0.861 76 G HN 0.663 nan 8.290 nan 0.000 0.597 77 N N 1.341 120.034 118.700 -0.012 0.000 2.519 77 N HA 0.646 5.409 4.740 0.038 0.000 0.286 77 N C -1.258 174.253 175.510 0.001 0.000 1.079 77 N CA -0.982 52.063 53.050 -0.009 0.000 0.878 77 N CB 1.641 40.121 38.487 -0.012 0.000 1.375 77 N HN 0.686 nan 8.380 nan 0.000 0.514 78 P HA 0.679 nan 4.420 nan 0.000 0.274 78 P C 0.110 177.409 177.300 -0.002 0.000 1.256 78 P CA -0.225 62.876 63.100 0.003 0.000 0.795 78 P CB 1.031 32.740 31.700 0.015 0.000 1.038 79 G N -0.810 107.985 108.800 -0.008 0.000 2.367 79 G HA2 0.152 4.135 3.960 0.038 0.000 0.272 79 G HA3 0.152 4.135 3.960 0.038 0.000 0.272 79 G C -1.149 173.738 174.900 -0.021 0.000 1.271 79 G CA -0.934 44.159 45.100 -0.012 0.000 0.893 79 G HN 0.536 nan 8.290 nan 0.000 0.485 80 I N 1.000 121.553 120.570 -0.028 0.000 2.662 80 I HA 0.265 4.458 4.170 0.038 0.000 0.285 80 I C 0.062 176.145 176.117 -0.057 0.000 1.161 80 I CA 0.352 61.628 61.300 -0.040 0.000 1.415 80 I CB 0.527 38.501 38.000 -0.044 0.000 1.385 80 I HN 0.188 nan 8.210 nan 0.000 0.552 81 V N 7.115 126.996 119.914 -0.054 0.000 2.769 81 V HA 0.516 4.659 4.120 0.038 0.000 0.312 81 V C -0.379 175.668 176.094 -0.079 0.000 1.061 81 V CA -0.420 61.846 62.300 -0.058 0.000 0.931 81 V CB 2.179 33.992 31.823 -0.016 0.000 1.010 81 V HN 0.887 nan 8.190 nan 0.000 0.433 82 E N 3.683 123.821 120.200 -0.103 0.000 2.407 82 E HA 0.702 5.075 4.350 0.038 0.000 0.279 82 E C -1.913 174.676 176.600 -0.019 0.000 1.012 82 E CA -0.870 55.445 56.400 -0.142 0.000 0.800 82 E CB 2.341 31.931 29.700 -0.182 0.000 1.276 82 E HN 0.614 nan 8.360 nan 0.000 0.452 83 Y N -0.575 119.785 120.300 0.100 0.000 2.677 83 Y HA 0.799 5.374 4.550 0.041 0.000 0.334 83 Y C -1.488 174.553 175.900 0.235 0.000 1.154 83 Y CA -1.165 57.050 58.100 0.192 0.000 1.070 83 Y CB 1.517 40.065 38.460 0.147 0.000 1.294 83 Y HN 0.904 nan 8.280 nan 0.000 0.475 84 K N 0.318 121.004 120.400 0.476 0.000 2.598 84 K HA 0.726 5.069 4.320 0.038 0.000 0.271 84 K C -1.435 175.001 176.600 -0.273 0.000 0.947 84 K CA -0.776 55.574 56.287 0.105 0.000 0.854 84 K CB 1.763 34.227 32.500 -0.060 0.000 1.401 84 K HN 1.260 nan 8.250 nan 0.000 0.415 85 G N 0.997 109.177 108.800 -1.033 0.000 2.432 85 G HA2 0.738 4.721 3.960 0.038 0.000 0.331 85 G HA3 0.738 4.721 3.960 0.038 0.000 0.331 85 G C -0.753 173.610 174.900 -0.895 0.000 1.170 85 G CA -0.520 43.857 45.100 -1.205 0.000 0.943 85 G HN 1.074 nan 8.290 nan 0.000 0.483 86 V N -1.492 118.082 119.914 -0.567 0.000 3.216 86 V HA 0.591 4.734 4.120 0.038 0.000 0.302 86 V C -0.927 175.013 176.094 -0.255 0.000 1.286 86 V CA -1.269 60.797 62.300 -0.389 0.000 1.048 86 V CB 2.011 33.649 31.823 -0.307 0.000 1.081 86 V HN 0.716 nan 8.190 nan 0.000 0.442 87 D N 1.470 121.772 120.400 -0.163 0.000 2.371 87 D HA 0.105 4.768 4.640 0.038 0.000 0.256 87 D C 1.088 177.376 176.300 -0.019 0.000 1.193 87 D CA 0.485 54.449 54.000 -0.060 0.000 0.881 87 D CB 1.858 42.646 40.800 -0.020 0.000 1.143 87 D HN 0.780 nan 8.370 nan 0.000 0.473 88 T N 3.703 118.273 114.554 0.026 0.000 2.896 88 T HA -0.205 4.168 4.350 0.038 0.000 0.270 88 T C 1.549 176.411 174.700 0.271 0.000 1.104 88 T CA 1.317 63.452 62.100 0.059 0.000 1.115 88 T CB 0.214 69.147 68.868 0.107 0.000 0.843 88 T HN 0.537 nan 8.240 nan 0.000 0.523 89 K N 0.420 121.000 120.400 0.301 0.000 2.267 89 K HA 0.006 4.349 4.320 0.038 0.000 0.213 89 K C 2.520 179.181 176.600 0.102 0.000 1.060 89 K CA 1.012 57.501 56.287 0.338 0.000 0.935 89 K CB -0.284 32.371 32.500 0.259 0.000 1.096 89 K HN 0.248 nan 8.250 nan 0.000 0.468 90 T N -2.007 112.573 114.554 0.042 0.000 3.051 90 T HA 0.068 4.441 4.350 0.038 0.000 0.269 90 T C 1.475 176.160 174.700 -0.025 0.000 1.127 90 T CA 1.223 63.319 62.100 -0.007 0.000 1.107 90 T CB -0.473 68.388 68.868 -0.013 0.000 0.898 90 T HN 0.596 nan 8.240 nan 0.000 0.517 91 G N 1.332 110.115 108.800 -0.029 0.000 2.189 91 G HA2 -0.357 3.626 3.960 0.038 0.000 0.267 91 G HA3 -0.357 3.626 3.960 0.038 0.000 0.267 91 G C -0.085 174.752 174.900 -0.106 0.000 0.975 91 G CA 0.504 45.559 45.100 -0.075 0.000 0.644 91 G HN 1.004 nan 8.290 nan 0.000 0.537 92 E N 0.620 120.769 120.200 -0.086 0.000 2.558 92 E HA 0.265 4.638 4.350 0.038 0.000 0.255 92 E C 0.512 177.021 176.600 -0.151 0.000 0.968 92 E CA -0.279 56.064 56.400 -0.094 0.000 0.939 92 E CB 0.471 30.135 29.700 -0.060 0.000 0.921 92 E HN 0.224 nan 8.360 nan 0.000 0.477 93 V N 7.432 127.252 119.914 -0.157 0.000 2.415 93 V HA -0.057 4.086 4.120 0.038 0.000 0.267 93 V C 1.189 177.150 176.094 -0.222 0.000 1.042 93 V CA -0.352 61.816 62.300 -0.219 0.000 1.000 93 V CB 0.593 32.312 31.823 -0.174 0.000 1.015 93 V HN 0.757 nan 8.190 nan 0.000 0.478 94 L N 5.239 126.234 121.223 -0.380 0.000 2.062 94 L HA 0.257 4.620 4.340 0.038 0.000 0.202 94 L C 0.579 177.303 176.870 -0.243 0.000 1.079 94 L CA 1.765 56.387 54.840 -0.363 0.000 0.755 94 L CB -0.699 40.935 42.059 -0.708 0.000 0.913 94 L HN 0.708 nan 8.230 nan 0.000 0.445 95 F N -1.430 118.346 119.950 -0.289 0.000 2.565 95 F HA 0.753 5.301 4.527 0.034 0.000 0.313 95 F C -0.395 175.360 175.800 -0.074 0.000 1.091 95 F CA -1.398 56.510 58.000 -0.153 0.000 0.915 95 F CB 1.233 40.058 39.000 -0.292 0.000 1.208 95 F HN -0.099 nan 8.300 nan 0.000 0.453 96 E N 1.496 121.833 120.200 0.229 0.000 2.272 96 E HA 0.505 4.878 4.350 0.038 0.000 0.269 96 E C -1.424 175.225 176.600 0.082 0.000 0.877 96 E CA -1.287 55.184 56.400 0.118 0.000 0.755 96 E CB 2.043 31.763 29.700 0.033 0.000 1.192 96 E HN 0.654 nan 8.360 nan 0.000 0.422 97 R N 2.209 122.617 120.500 -0.154 0.000 2.368 97 R HA 0.156 4.519 4.340 0.038 0.000 0.302 97 R C -0.640 175.538 176.300 -0.204 0.000 1.002 97 R CA -0.285 55.605 56.100 -0.351 0.000 0.929 97 R CB 0.942 30.565 30.300 -1.128 0.000 1.073 97 R HN 0.452 nan 8.270 nan 0.000 0.464 98 E N 5.553 125.674 120.200 -0.131 0.000 2.265 98 E HA 0.114 4.487 4.350 0.038 0.000 0.272 98 E C -1.961 174.581 176.600 -0.097 0.000 1.067 98 E CA -1.769 54.583 56.400 -0.081 0.000 0.900 98 E CB 0.534 30.205 29.700 -0.049 0.000 1.017 98 E HN 0.456 nan 8.360 nan 0.000 0.431 99 P HA -0.140 nan 4.420 nan 0.000 0.252 99 P C -0.670 176.594 177.300 -0.060 0.000 1.136 99 P CA 0.913 63.965 63.100 -0.080 0.000 0.778 99 P CB 0.011 31.673 31.700 -0.063 0.000 0.722 100 I N 6.651 127.186 120.570 -0.059 0.000 2.519 100 I HA 0.106 4.299 4.170 0.038 0.000 0.287 100 I C -1.143 174.960 176.117 -0.023 0.000 1.047 100 I CA -2.260 59.020 61.300 -0.032 0.000 1.381 100 I CB 1.129 39.117 38.000 -0.021 0.000 1.417 100 I HN 0.274 nan 8.210 nan 0.000 0.540 101 P HA -0.100 nan 4.420 nan 0.000 0.208 101 P C -0.207 177.091 177.300 -0.003 0.000 1.189 101 P CA 1.427 64.525 63.100 -0.004 0.000 0.931 101 P CB 0.216 31.920 31.700 0.008 0.000 0.783 102 I N -2.344 118.230 120.570 0.006 0.000 2.582 102 I HA 0.668 4.861 4.170 0.038 0.000 0.292 102 I C 0.096 176.213 176.117 -0.001 0.000 1.066 102 I CA -0.204 61.100 61.300 0.008 0.000 1.053 102 I CB 2.141 40.156 38.000 0.024 0.000 1.241 102 I HN 0.020 nan 8.210 nan 0.000 0.421 103 G N 2.101 110.891 108.800 -0.015 0.000 2.442 103 G HA2 0.501 4.484 3.960 0.038 0.000 0.296 103 G HA3 0.501 4.484 3.960 0.038 0.000 0.296 103 G C -0.768 174.109 174.900 -0.038 0.000 1.564 103 G CA -0.361 44.710 45.100 -0.048 0.000 0.828 103 G HN 0.669 nan 8.290 nan 0.000 0.571 104 T N -0.812 113.711 114.554 -0.051 0.000 2.726 104 T HA 0.259 4.632 4.350 0.038 0.000 0.294 104 T C 1.738 176.426 174.700 -0.019 0.000 1.013 104 T CA 0.518 62.605 62.100 -0.022 0.000 0.996 104 T CB 0.916 69.783 68.868 -0.003 0.000 1.016 104 T HN 0.729 nan 8.240 nan 0.000 0.529 105 N N 1.885 120.572 118.700 -0.022 0.000 2.109 105 N HA -0.150 4.613 4.740 0.038 0.000 0.188 105 N C 1.297 176.778 175.510 -0.049 0.000 1.034 105 N CA 1.299 54.331 53.050 -0.031 0.000 0.846 105 N CB -1.209 37.254 38.487 -0.039 0.000 1.010 105 N HN 0.623 nan 8.380 nan 0.000 0.425 106 N N 0.916 119.558 118.700 -0.096 0.000 2.205 106 N HA -0.096 4.667 4.740 0.038 0.000 0.186 106 N C 1.746 177.180 175.510 -0.126 0.000 1.015 106 N CA 1.174 54.078 53.050 -0.244 0.000 0.862 106 N CB -0.291 37.947 38.487 -0.414 0.000 0.986 106 N HN 0.445 nan 8.380 nan 0.000 0.429 107 M N -0.108 119.521 119.600 0.049 0.000 2.254 107 M HA 0.034 4.537 4.480 0.038 0.000 0.265 107 M C 2.308 178.689 176.300 0.136 0.000 1.066 107 M CA 1.174 56.559 55.300 0.141 0.000 1.123 107 M CB -0.396 32.176 32.600 -0.047 0.000 1.388 107 M HN 0.118 nan 8.290 nan 0.000 0.425 108 G N 0.622 109.468 108.800 0.078 0.000 2.459 108 G HA2 -0.197 3.786 3.960 0.038 0.000 0.217 108 G HA3 -0.197 3.786 3.960 0.038 0.000 0.217 108 G C 1.422 176.370 174.900 0.080 0.000 1.183 108 G CA 0.731 45.908 45.100 0.128 0.000 0.776 108 G HN 0.356 nan 8.290 nan 0.000 0.552 109 E N 0.231 120.443 120.200 0.020 0.000 2.038 109 E HA -0.163 4.210 4.350 0.038 0.000 0.195 109 E C 2.108 178.685 176.600 -0.038 0.000 1.000 109 E CA 0.816 57.194 56.400 -0.036 0.000 0.803 109 E CB -0.597 29.055 29.700 -0.081 0.000 0.750 109 E HN 0.425 nan 8.360 nan 0.000 0.448 110 F N 1.949 121.839 119.950 -0.101 0.000 2.027 110 F HA -0.277 4.276 4.527 0.044 0.000 0.297 110 F C 2.362 178.101 175.800 -0.101 0.000 1.129 110 F CA 1.723 59.715 58.000 -0.014 0.000 1.195 110 F CB -0.530 38.592 39.000 0.204 0.000 0.960 110 F HN -0.081 nan 8.300 nan 0.000 0.485 111 L N -0.097 121.155 121.223 0.049 0.000 2.013 111 L HA -0.281 4.082 4.340 0.038 0.000 0.212 111 L C 2.811 179.308 176.870 -0.623 0.000 1.073 111 L CA 1.327 56.051 54.840 -0.193 0.000 0.753 111 L CB -1.563 40.519 42.059 0.037 0.000 0.890 111 L HN 0.338 nan 8.230 nan 0.000 0.432 112 A N 0.456 122.765 122.820 -0.852 0.000 1.917 112 A HA -0.232 4.111 4.320 0.038 0.000 0.219 112 A C 2.197 179.501 177.584 -0.466 0.000 1.182 112 A CA 1.964 53.409 52.037 -0.987 0.000 0.633 112 A CB -0.683 18.040 19.000 -0.462 0.000 0.819 112 A HN 0.381 nan 8.150 nan 0.000 0.448 113 I N -0.964 119.381 120.570 -0.375 0.000 2.141 113 I HA -0.181 4.012 4.170 0.038 0.000 0.236 113 I C 2.349 178.215 176.117 -0.417 0.000 1.071 113 I CA 1.150 62.260 61.300 -0.316 0.000 1.345 113 I CB -0.564 37.263 38.000 -0.288 0.000 1.066 113 I HN 0.138 nan 8.210 nan 0.000 0.406 114 V N 0.708 120.288 119.914 -0.557 0.000 2.439 114 V HA -0.387 3.756 4.120 0.038 0.000 0.253 114 V C 2.437 178.153 176.094 -0.631 0.000 1.074 114 V CA 2.415 64.336 62.300 -0.632 0.000 1.076 114 V CB -1.107 30.315 31.823 -0.667 0.000 0.664 114 V HN 0.534 nan 8.190 nan 0.000 0.461 115 H N -0.096 118.577 119.070 -0.661 0.000 2.299 115 H HA -0.120 4.459 4.556 0.038 0.000 0.302 115 H C 2.325 177.187 175.328 -0.776 0.000 1.078 115 H CA 1.251 56.871 56.048 -0.714 0.000 1.323 115 H CB -0.251 29.094 29.762 -0.696 0.000 1.381 115 H HN 0.444 nan 8.280 nan 0.000 0.498 116 G N 0.955 109.385 108.800 -0.617 0.000 2.469 116 G HA2 -0.276 3.707 3.960 0.038 0.000 0.220 116 G HA3 -0.276 3.707 3.960 0.038 0.000 0.220 116 G C 1.651 176.442 174.900 -0.182 0.000 1.136 116 G CA 0.856 45.776 45.100 -0.299 0.000 0.759 116 G HN 0.301 nan 8.290 nan 0.000 0.562 117 L N 0.054 121.079 121.223 -0.329 0.000 2.012 117 L HA 0.040 4.403 4.340 0.038 0.000 0.210 117 L C 2.907 179.612 176.870 -0.275 0.000 1.073 117 L CA 1.713 56.350 54.840 -0.338 0.000 0.748 117 L CB -0.542 41.174 42.059 -0.572 0.000 0.891 117 L HN 0.111 nan 8.230 nan 0.000 0.431 118 R N -1.949 118.255 120.500 -0.493 0.000 2.070 118 R HA -0.240 4.123 4.340 0.038 0.000 0.232 118 R C 2.267 178.531 176.300 -0.060 0.000 1.138 118 R CA 1.896 57.795 56.100 -0.334 0.000 0.936 118 R CB -0.947 29.071 30.300 -0.469 0.000 0.839 118 R HN 0.406 nan 8.270 nan 0.000 0.429 119 Y N 0.846 121.034 120.300 -0.187 0.000 2.096 119 Y HA -0.349 4.221 4.550 0.033 0.000 0.278 119 Y C 1.666 177.567 175.900 0.001 0.000 1.192 119 Y CA 2.146 60.197 58.100 -0.081 0.000 1.143 119 Y CB -0.284 38.110 38.460 -0.111 0.000 0.963 119 Y HN 0.048 nan 8.280 nan 0.000 0.505 120 L N 0.044 121.358 121.223 0.151 0.000 1.988 120 L HA -0.228 4.135 4.340 0.038 0.000 0.207 120 L C 2.591 179.482 176.870 0.034 0.000 1.071 120 L CA 1.947 56.843 54.840 0.094 0.000 0.744 120 L CB -0.763 41.379 42.059 0.138 0.000 0.893 120 L HN 0.106 nan 8.230 nan 0.000 0.433 121 K N 0.716 121.171 120.400 0.093 0.000 2.173 121 K HA -0.234 4.109 4.320 0.038 0.000 0.207 121 K C 1.738 178.388 176.600 0.083 0.000 1.046 121 K CA 1.922 58.291 56.287 0.136 0.000 0.929 121 K CB -0.020 32.645 32.500 0.274 0.000 0.720 121 K HN 0.509 nan 8.250 nan 0.000 0.453 122 E N -0.574 119.642 120.200 0.027 0.000 2.476 122 E HA -0.072 4.301 4.350 0.038 0.000 0.191 122 E C 0.891 177.450 176.600 -0.067 0.000 1.064 122 E CA 0.121 56.519 56.400 -0.004 0.000 0.866 122 E CB 0.343 30.037 29.700 -0.009 0.000 0.952 122 E HN 0.231 nan 8.360 nan 0.000 0.492 123 R N 0.312 120.758 120.500 -0.090 0.000 2.531 123 R HA 0.159 4.522 4.340 0.038 0.000 0.316 123 R C -0.525 175.755 176.300 -0.032 0.000 0.955 123 R CA -0.005 56.035 56.100 -0.101 0.000 1.120 123 R CB 0.246 30.419 30.300 -0.211 0.000 1.361 123 R HN 0.134 nan 8.270 nan 0.000 0.534 124 N N 0.811 119.511 118.700 0.001 0.000 2.727 124 N HA -0.192 4.571 4.740 0.038 0.000 0.251 124 N C -0.957 174.571 175.510 0.031 0.000 1.040 124 N CA 0.831 53.897 53.050 0.026 0.000 0.712 124 N CB -0.652 37.847 38.487 0.021 0.000 0.912 124 N HN 0.077 nan 8.380 nan 0.000 0.545 125 S N -0.521 115.203 115.700 0.041 0.000 2.509 125 S HA 0.511 5.004 4.470 0.038 0.000 0.297 125 S C 0.768 175.407 174.600 0.066 0.000 1.118 125 S CA -0.768 57.465 58.200 0.054 0.000 1.074 125 S CB 1.312 64.555 63.200 0.072 0.000 1.038 125 S HN 0.333 nan 8.310 nan 0.000 0.498 126 R N 2.017 122.552 120.500 0.058 0.000 2.468 126 R HA 0.215 4.578 4.340 0.038 0.000 0.280 126 R C -0.109 176.219 176.300 0.047 0.000 0.963 126 R CA -0.163 55.971 56.100 0.058 0.000 1.083 126 R CB 0.292 30.622 30.300 0.050 0.000 1.200 126 R HN 0.480 nan 8.270 nan 0.000 0.541 127 K N 2.646 123.076 120.400 0.049 0.000 2.448 127 K HA 0.054 4.397 4.320 0.038 0.000 0.278 127 K C -2.069 174.532 176.600 0.002 0.000 1.009 127 K CA -1.125 55.181 56.287 0.031 0.000 0.995 127 K CB 0.405 32.936 32.500 0.051 0.000 0.917 127 K HN -0.037 nan 8.250 nan 0.000 0.481 128 P HA 0.172 nan 4.420 nan 0.000 0.277 128 P C -0.437 176.775 177.300 -0.147 0.000 1.276 128 P CA -0.138 62.899 63.100 -0.105 0.000 0.788 128 P CB 0.823 32.417 31.700 -0.178 0.000 1.114 129 I N -0.305 120.160 120.570 -0.175 0.000 2.569 129 I HA 0.323 4.516 4.170 0.038 0.000 0.296 129 I C -0.478 175.546 176.117 -0.155 0.000 1.028 129 I CA -0.932 60.287 61.300 -0.134 0.000 1.082 129 I CB 1.811 39.763 38.000 -0.080 0.000 1.264 129 I HN 0.295 nan 8.210 nan 0.000 0.429 130 Y N 3.723 124.029 120.300 0.009 0.000 2.328 130 Y HA 0.426 5.010 4.550 0.057 0.000 0.337 130 Y C 0.264 176.162 175.900 -0.004 0.000 0.966 130 Y CA -0.345 57.792 58.100 0.061 0.000 1.136 130 Y CB 2.034 40.562 38.460 0.112 0.000 1.170 130 Y HN 0.467 nan 8.280 nan 0.000 0.470 131 S N 2.269 118.114 115.700 0.241 0.000 2.541 131 S HA 0.247 4.740 4.470 0.038 0.000 0.280 131 S C -0.305 174.380 174.600 0.140 0.000 1.112 131 S CA -0.921 57.339 58.200 0.100 0.000 0.925 131 S CB 0.690 63.906 63.200 0.027 0.000 1.067 131 S HN 0.801 nan 8.310 nan 0.000 0.479 132 N N 1.839 120.590 118.700 0.084 0.000 2.238 132 N HA 0.115 4.878 4.740 0.038 0.000 0.222 132 N C -0.240 175.282 175.510 0.020 0.000 1.133 132 N CA -0.269 52.839 53.050 0.095 0.000 0.854 132 N CB 0.556 39.117 38.487 0.122 0.000 1.041 132 N HN 0.249 nan 8.380 nan 0.000 0.510 133 S N 0.973 116.666 115.700 -0.011 0.000 2.473 133 S HA 0.063 4.556 4.470 0.038 0.000 0.312 133 S C 1.070 175.621 174.600 -0.082 0.000 1.087 133 S CA -0.534 57.625 58.200 -0.068 0.000 1.077 133 S CB 0.414 63.552 63.200 -0.103 0.000 1.065 133 S HN 0.258 nan 8.310 nan 0.000 0.510 134 Q N 3.719 123.474 119.800 -0.076 0.000 2.112 134 Q HA -0.132 4.231 4.340 0.038 0.000 0.206 134 Q C 1.475 177.403 176.000 -0.120 0.000 0.987 134 Q CA 2.462 58.225 55.803 -0.067 0.000 0.858 134 Q CB -0.903 27.802 28.738 -0.056 0.000 0.905 134 Q HN 0.776 nan 8.270 nan 0.000 0.420 135 T N 0.981 115.401 114.554 -0.224 0.000 2.708 135 T HA -0.089 4.284 4.350 0.038 0.000 0.266 135 T C 1.769 176.086 174.700 -0.639 0.000 1.037 135 T CA 1.797 63.632 62.100 -0.442 0.000 1.146 135 T CB -0.394 68.111 68.868 -0.604 0.000 0.865 135 T HN 0.477 nan 8.240 nan 0.000 0.435 136 A N 1.184 123.730 122.820 -0.457 0.000 1.854 136 A HA 0.073 4.416 4.320 0.038 0.000 0.214 136 A C 2.283 179.878 177.584 0.019 0.000 1.192 136 A CA 0.945 52.868 52.037 -0.190 0.000 0.611 136 A CB -0.851 18.090 19.000 -0.100 0.000 0.832 136 A HN 0.472 nan 8.150 nan 0.000 0.442 137 I N 0.078 120.636 120.570 -0.020 0.000 2.229 137 I HA -0.394 3.799 4.170 0.038 0.000 0.250 137 I C 2.555 178.726 176.117 0.089 0.000 1.096 137 I CA 2.296 63.615 61.300 0.031 0.000 1.358 137 I CB -0.254 37.762 38.000 0.026 0.000 1.047 137 I HN 0.551 nan 8.210 nan 0.000 0.422 138 K N 0.321 120.771 120.400 0.084 0.000 1.995 138 K HA -0.191 4.152 4.320 0.038 0.000 0.207 138 K C 2.068 178.862 176.600 0.324 0.000 1.041 138 K CA 1.194 57.578 56.287 0.162 0.000 0.942 138 K CB -0.435 32.147 32.500 0.137 0.000 0.731 138 K HN 0.070 nan 8.250 nan 0.000 0.439 139 W N 1.285 122.683 121.300 0.164 0.000 2.277 139 W HA -0.270 4.411 4.660 0.035 0.000 0.327 139 W C 2.225 178.939 176.519 0.324 0.000 1.284 139 W CA 1.170 58.657 57.345 0.235 0.000 1.277 139 W CB -1.307 28.331 29.460 0.297 0.000 1.141 139 W HN 0.011 nan 8.180 nan 0.000 0.482 140 V N 0.513 120.749 119.914 0.536 0.000 2.332 140 V HA -0.333 3.810 4.120 0.038 0.000 0.248 140 V C 2.464 178.722 176.094 0.273 0.000 1.055 140 V CA 2.417 64.898 62.300 0.302 0.000 1.038 140 V CB -0.943 30.911 31.823 0.051 0.000 0.651 140 V HN 0.216 nan 8.190 nan 0.000 0.450 141 K N 0.301 120.842 120.400 0.235 0.000 2.063 141 K HA -0.248 4.095 4.320 0.038 0.000 0.208 141 K C 1.276 177.996 176.600 0.200 0.000 1.048 141 K CA 2.284 58.693 56.287 0.203 0.000 0.928 141 K CB -0.248 32.346 32.500 0.158 0.000 0.713 141 K HN 0.491 nan 8.250 nan 0.000 0.442 142 D N 0.416 120.947 120.400 0.219 0.000 2.328 142 D HA 0.034 4.697 4.640 0.038 0.000 0.226 142 D C -0.253 176.165 176.300 0.196 0.000 1.066 142 D CA 0.232 54.341 54.000 0.183 0.000 0.861 142 D CB 0.227 41.131 40.800 0.173 0.000 0.912 142 D HN 0.140 nan 8.370 nan 0.000 0.521 143 K N -0.651 119.906 120.400 0.261 0.000 2.914 143 K HA -0.266 4.077 4.320 0.038 0.000 0.253 143 K C -0.211 176.540 176.600 0.252 0.000 0.986 143 K CA 0.760 57.219 56.287 0.286 0.000 0.730 143 K CB -0.686 31.947 32.500 0.222 0.000 1.228 143 K HN 0.002 nan 8.250 nan 0.000 0.483 144 K N 0.150 120.676 120.400 0.210 0.000 2.668 144 K HA 0.515 4.858 4.320 0.038 0.000 0.246 144 K C -1.227 175.188 176.600 -0.308 0.000 0.976 144 K CA -0.190 56.096 56.287 -0.002 0.000 0.902 144 K CB 1.382 33.862 32.500 -0.034 0.000 1.172 144 K HN 0.108 nan 8.250 nan 0.000 0.452 145 A N 4.587 127.033 122.820 -0.624 0.000 2.395 145 A HA 0.230 4.573 4.320 0.038 0.000 0.286 145 A C 0.017 176.756 177.584 -1.409 0.000 1.193 145 A CA -0.178 50.990 52.037 -1.448 0.000 0.852 145 A CB -0.086 17.976 19.000 -1.564 0.000 1.118 145 A HN 0.726 nan 8.150 nan 0.000 0.524 146 K N 2.606 121.786 120.400 -2.034 0.000 3.129 146 K HA 0.152 4.495 4.320 0.038 0.000 0.241 146 K C 0.280 176.514 176.600 -0.609 0.000 1.239 146 K CA -0.012 55.709 56.287 -0.943 0.000 1.239 146 K CB -0.041 32.153 32.500 -0.509 0.000 1.347 146 K HN 0.614 nan 8.250 nan 0.000 0.435 147 S N 0.406 115.725 115.700 -0.635 0.000 2.528 147 S HA 0.018 4.511 4.470 0.038 0.000 0.277 147 S C 0.942 175.609 174.600 0.110 0.000 1.297 147 S CA -0.514 57.613 58.200 -0.121 0.000 1.052 147 S CB 0.808 63.858 63.200 -0.250 0.000 0.917 147 S HN 0.498 nan 8.310 nan 0.000 0.492 148 T N 3.752 118.392 114.554 0.144 0.000 3.312 148 T HA 0.239 4.612 4.350 0.038 0.000 0.251 148 T C 0.191 175.006 174.700 0.193 0.000 1.012 148 T CA -0.481 61.710 62.100 0.152 0.000 0.925 148 T CB -0.487 68.446 68.868 0.107 0.000 1.049 148 T HN 0.409 nan 8.240 nan 0.000 0.583 149 L N 1.922 123.320 121.223 0.291 0.000 2.349 149 L HA 0.543 4.906 4.340 0.038 0.000 0.275 149 L C 0.228 177.359 176.870 0.437 0.000 1.115 149 L CA -0.697 54.332 54.840 0.315 0.000 0.820 149 L CB 1.197 43.399 42.059 0.238 0.000 1.135 149 L HN 0.121 nan 8.230 nan 0.000 0.445 150 V N 6.565 126.629 119.914 0.251 0.000 2.872 150 V HA 0.180 4.323 4.120 0.038 0.000 0.307 150 V C 0.442 176.601 176.094 0.109 0.000 1.072 150 V CA -0.067 62.311 62.300 0.131 0.000 1.148 150 V CB 0.416 32.283 31.823 0.074 0.000 0.954 150 V HN 0.850 nan 8.190 nan 0.000 0.490 151 R N 4.848 125.270 120.500 -0.129 0.000 2.215 151 R HA 0.437 4.800 4.340 0.038 0.000 0.337 151 R C -0.631 175.602 176.300 -0.112 0.000 1.010 151 R CA -0.234 55.699 56.100 -0.278 0.000 0.871 151 R CB 0.504 30.477 30.300 -0.545 0.000 1.134 151 R HN 0.964 nan 8.270 nan 0.000 0.477 152 N N -0.594 118.093 118.700 -0.022 0.000 2.494 152 N HA -0.003 4.760 4.740 0.038 0.000 0.270 152 N C 0.512 176.036 175.510 0.023 0.000 1.285 152 N CA -0.955 52.092 53.050 -0.004 0.000 0.812 152 N CB 0.826 39.320 38.487 0.012 0.000 1.557 152 N HN 0.260 nan 8.380 nan 0.000 0.487 153 E N 0.176 120.385 120.200 0.014 0.000 2.352 153 E HA -0.305 4.068 4.350 0.038 0.000 0.203 153 E C 0.150 176.775 176.600 0.041 0.000 1.024 153 E CA 1.622 58.036 56.400 0.024 0.000 0.842 153 E CB -0.287 29.421 29.700 0.014 0.000 0.753 153 E HN 0.844 nan 8.360 nan 0.000 0.508 154 E N 0.341 120.571 120.200 0.050 0.000 2.216 154 E HA -0.016 4.357 4.350 0.038 0.000 0.192 154 E C 0.824 177.476 176.600 0.086 0.000 0.973 154 E CA 1.202 57.636 56.400 0.057 0.000 0.851 154 E CB 0.224 29.952 29.700 0.047 0.000 0.804 154 E HN 0.425 nan 8.360 nan 0.000 0.477 155 T N -1.592 113.041 114.554 0.133 0.000 3.256 155 T HA 0.541 4.914 4.350 0.038 0.000 0.237 155 T C 0.898 175.767 174.700 0.282 0.000 0.908 155 T CA 0.062 62.297 62.100 0.225 0.000 0.966 155 T CB 0.726 69.809 68.868 0.358 0.000 1.134 155 T HN 0.032 nan 8.240 nan 0.000 0.573 156 A N 1.705 124.624 122.820 0.165 0.000 1.844 156 A HA 0.264 4.607 4.320 0.038 0.000 0.212 156 A C 1.974 179.652 177.584 0.156 0.000 1.221 156 A CA 0.640 52.764 52.037 0.144 0.000 0.607 156 A CB -0.831 18.218 19.000 0.081 0.000 0.878 156 A HN 0.534 nan 8.150 nan 0.000 0.451 157 L N -0.088 121.198 121.223 0.105 0.000 1.989 157 L HA -0.144 4.219 4.340 0.038 0.000 0.211 157 L C 2.140 179.064 176.870 0.090 0.000 1.071 157 L CA 1.888 56.777 54.840 0.082 0.000 0.749 157 L CB -0.450 41.638 42.059 0.049 0.000 0.890 157 L HN 0.426 nan 8.230 nan 0.000 0.431 158 I N -1.575 119.038 120.570 0.071 0.000 2.335 158 I HA -0.321 3.873 4.170 0.038 0.000 0.251 158 I C 2.076 178.185 176.117 -0.014 0.000 1.129 158 I CA 1.670 62.975 61.300 0.007 0.000 1.402 158 I CB -0.641 37.326 38.000 -0.055 0.000 1.069 158 I HN 0.474 nan 8.210 nan 0.000 0.424 159 W N 1.034 122.351 121.300 0.029 0.000 2.523 159 W HA -0.090 4.593 4.660 0.039 0.000 0.278 159 W C 2.631 179.161 176.519 0.019 0.000 1.236 159 W CA 0.658 58.012 57.345 0.015 0.000 1.306 159 W CB -0.019 29.442 29.460 0.000 0.000 1.101 159 W HN 0.001 nan 8.180 nan 0.000 0.577 160 K N 0.800 121.359 120.400 0.265 0.000 1.978 160 K HA -0.213 4.130 4.320 0.038 0.000 0.214 160 K C 1.816 178.503 176.600 0.144 0.000 1.049 160 K CA 1.801 58.189 56.287 0.168 0.000 0.939 160 K CB -0.716 31.851 32.500 0.113 0.000 0.721 160 K HN 0.103 nan 8.250 nan 0.000 0.441 161 L N 0.877 122.167 121.223 0.112 0.000 1.971 161 L HA -0.254 4.109 4.340 0.038 0.000 0.215 161 L C 2.519 179.463 176.870 0.124 0.000 1.072 161 L CA 1.459 56.354 54.840 0.091 0.000 0.758 161 L CB -0.737 41.368 42.059 0.076 0.000 0.889 161 L HN 0.105 nan 8.230 nan 0.000 0.433 162 V N -0.124 119.860 119.914 0.116 0.000 2.370 162 V HA -0.352 3.791 4.120 0.038 0.000 0.252 162 V C 2.164 178.363 176.094 0.175 0.000 1.068 162 V CA 2.029 64.400 62.300 0.117 0.000 1.061 162 V CB -0.585 31.161 31.823 -0.127 0.000 0.656 162 V HN 0.485 nan 8.190 nan 0.000 0.455 163 D N -0.483 120.037 120.400 0.200 0.000 2.123 163 D HA -0.113 4.550 4.640 0.038 0.000 0.200 163 D C 2.223 178.628 176.300 0.176 0.000 0.976 163 D CA 1.138 55.252 54.000 0.190 0.000 0.831 163 D CB -0.098 40.810 40.800 0.179 0.000 0.974 163 D HN 0.596 nan 8.370 nan 0.000 0.469 164 E N 1.084 121.377 120.200 0.154 0.000 2.110 164 E HA -0.129 4.244 4.350 0.038 0.000 0.193 164 E C 2.089 178.796 176.600 0.178 0.000 0.988 164 E CA 0.869 57.356 56.400 0.144 0.000 0.804 164 E CB -0.053 29.705 29.700 0.096 0.000 0.745 164 E HN 0.149 nan 8.360 nan 0.000 0.458 165 A N 1.378 124.305 122.820 0.179 0.000 2.019 165 A HA -0.243 4.100 4.320 0.038 0.000 0.219 165 A C 1.943 179.720 177.584 0.321 0.000 1.164 165 A CA 1.423 53.567 52.037 0.179 0.000 0.644 165 A CB -0.286 18.864 19.000 0.249 0.000 0.805 165 A HN 0.181 nan 8.150 nan 0.000 0.449 166 E N -0.955 119.451 120.200 0.342 0.000 2.021 166 E HA -0.164 4.209 4.350 0.038 0.000 0.189 166 E C 1.991 178.754 176.600 0.271 0.000 0.980 166 E CA 0.945 57.537 56.400 0.319 0.000 0.803 166 E CB -0.116 29.714 29.700 0.217 0.000 0.766 166 E HN 0.578 nan 8.360 nan 0.000 0.449 167 E N -0.021 120.315 120.200 0.227 0.000 2.333 167 E HA -0.221 4.152 4.350 0.038 0.000 0.200 167 E C 1.351 178.106 176.600 0.259 0.000 1.010 167 E CA 1.221 57.740 56.400 0.199 0.000 0.841 167 E CB -0.211 29.589 29.700 0.167 0.000 0.757 167 E HN 0.384 nan 8.360 nan 0.000 0.508 168 W N -0.421 120.930 121.300 0.084 0.000 2.633 168 W HA 0.137 4.813 4.660 0.026 0.000 0.295 168 W C 1.820 178.399 176.519 0.100 0.000 1.133 168 W CA 0.551 57.910 57.345 0.023 0.000 1.490 168 W CB -0.366 29.005 29.460 -0.149 0.000 1.127 168 W HN 0.020 nan 8.180 nan 0.000 0.538 169 L N 1.649 123.228 121.223 0.593 0.000 2.103 169 L HA -0.324 4.039 4.340 0.038 0.000 0.215 169 L C 1.057 178.084 176.870 0.261 0.000 1.080 169 L CA 2.306 57.447 54.840 0.502 0.000 0.764 169 L CB -0.768 41.545 42.059 0.424 0.000 0.890 169 L HN 0.287 nan 8.230 nan 0.000 0.435 170 N N -2.613 116.196 118.700 0.181 0.000 2.273 170 N HA -0.024 4.739 4.740 0.038 0.000 0.231 170 N C 0.475 176.006 175.510 0.036 0.000 1.134 170 N CA 0.557 53.664 53.050 0.095 0.000 0.856 170 N CB 0.213 38.758 38.487 0.097 0.000 1.068 170 N HN 0.165 nan 8.380 nan 0.000 0.510 171 T N -5.098 109.468 114.554 0.020 0.000 3.332 171 T HA 0.302 4.675 4.350 0.038 0.000 0.304 171 T C -0.579 173.980 174.700 -0.234 0.000 0.971 171 T CA -0.298 61.772 62.100 -0.050 0.000 0.954 171 T CB -0.343 68.537 68.868 0.019 0.000 1.175 171 T HN 0.143 nan 8.240 nan 0.000 0.519 172 H N 0.953 119.784 119.070 -0.398 0.000 2.990 172 H HA 0.713 5.289 4.556 0.034 0.000 0.343 172 H C -0.373 174.775 175.328 -0.300 0.000 1.270 172 H CA -0.394 55.354 56.048 -0.500 0.000 1.118 172 H CB 1.924 30.975 29.762 -1.184 0.000 1.861 172 H HN 0.317 nan 8.280 nan 0.000 0.544 173 T N -0.740 113.760 114.554 -0.090 0.000 2.932 173 T HA 0.733 5.106 4.350 0.038 0.000 0.289 173 T C -1.374 173.371 174.700 0.074 0.000 1.039 173 T CA -0.908 61.118 62.100 -0.123 0.000 1.024 173 T CB 1.622 70.428 68.868 -0.103 0.000 1.090 173 T HN 0.730 nan 8.240 nan 0.000 0.496 174 Y N -1.111 119.213 120.300 0.039 0.000 2.554 174 Y HA 0.442 5.002 4.550 0.017 0.000 0.338 174 Y C -0.342 175.596 175.900 0.062 0.000 1.247 174 Y CA -1.146 57.003 58.100 0.082 0.000 1.255 174 Y CB 0.385 38.942 38.460 0.162 0.000 1.346 174 Y HN 0.607 nan 8.280 nan 0.000 0.481 175 E N 0.074 120.406 120.200 0.220 0.000 2.526 175 E HA 0.125 4.498 4.350 0.038 0.000 0.208 175 E C -0.290 176.431 176.600 0.202 0.000 0.997 175 E CA -0.037 56.448 56.400 0.142 0.000 0.961 175 E CB 0.020 29.760 29.700 0.068 0.000 1.030 175 E HN 0.662 nan 8.360 nan 0.000 0.483 176 T N 5.102 119.822 114.554 0.277 0.000 2.656 176 T HA 0.029 4.402 4.350 0.038 0.000 0.258 176 T C -2.349 172.431 174.700 0.134 0.000 1.020 176 T CA -0.252 61.948 62.100 0.167 0.000 1.191 176 T CB -0.056 68.878 68.868 0.110 0.000 1.004 176 T HN 0.044 nan 8.240 nan 0.000 0.498 177 P HA 0.340 nan 4.420 nan 0.000 0.275 177 P C -0.374 176.917 177.300 -0.014 0.000 1.227 177 P CA -0.348 62.770 63.100 0.030 0.000 0.781 177 P CB 0.503 32.196 31.700 -0.012 0.000 0.906 178 I N 3.658 124.234 120.570 0.011 0.000 2.390 178 I HA 0.303 4.496 4.170 0.038 0.000 0.283 178 I C -0.238 175.885 176.117 0.011 0.000 1.016 178 I CA -0.446 60.849 61.300 -0.009 0.000 1.151 178 I CB 0.638 38.647 38.000 0.015 0.000 1.293 178 I HN 0.042 nan 8.210 nan 0.000 0.458 179 L N 5.013 126.229 121.223 -0.013 0.000 2.334 179 L HA 0.555 4.918 4.340 0.038 0.000 0.273 179 L C -0.076 176.975 176.870 0.302 0.000 1.013 179 L CA -1.134 53.766 54.840 0.099 0.000 0.816 179 L CB 1.501 43.562 42.059 0.003 0.000 1.278 179 L HN 0.379 nan 8.230 nan 0.000 0.431 180 K N 2.153 122.706 120.400 0.255 0.000 2.322 180 K HA 0.076 4.419 4.320 0.038 0.000 0.283 180 K C -0.870 175.894 176.600 0.274 0.000 1.042 180 K CA -0.145 56.267 56.287 0.209 0.000 0.958 180 K CB 0.597 33.132 32.500 0.058 0.000 0.984 180 K HN 0.541 nan 8.250 nan 0.000 0.473 181 W N 6.747 128.070 121.300 0.039 0.000 2.335 181 W HA 0.120 4.799 4.660 0.032 0.000 0.306 181 W C -0.711 175.588 176.519 -0.365 0.000 1.216 181 W CA -0.529 56.734 57.345 -0.136 0.000 1.237 181 W CB 0.949 30.335 29.460 -0.123 0.000 1.243 181 W HN 0.535 nan 8.180 nan 0.000 0.493 182 Q N 4.775 123.717 119.800 -1.430 0.000 3.151 182 Q HA -0.029 4.334 4.340 0.038 0.000 0.277 182 Q C 1.601 176.945 176.000 -1.093 0.000 1.343 182 Q CA 0.409 55.342 55.803 -1.451 0.000 0.925 182 Q CB -0.322 27.021 28.738 -2.325 0.000 1.771 182 Q HN 0.538 nan 8.270 nan 0.000 0.514 183 T N 1.546 115.816 114.554 -0.473 0.000 2.721 183 T HA -0.201 4.172 4.350 0.038 0.000 0.268 183 T C 1.329 175.927 174.700 -0.171 0.000 1.038 183 T CA 1.932 63.963 62.100 -0.116 0.000 1.145 183 T CB -0.012 68.900 68.868 0.073 0.000 0.858 183 T HN 0.651 nan 8.240 nan 0.000 0.459 184 D N 1.045 121.296 120.400 -0.248 0.000 2.219 184 D HA -0.114 4.549 4.640 0.038 0.000 0.205 184 D C 1.689 177.861 176.300 -0.213 0.000 0.970 184 D CA 1.096 54.984 54.000 -0.187 0.000 0.851 184 D CB -0.172 40.522 40.800 -0.177 0.000 0.943 184 D HN 0.385 nan 8.370 nan 0.000 0.488 185 K N -1.057 119.107 120.400 -0.394 0.000 2.313 185 K HA 0.104 4.447 4.320 0.038 0.000 0.197 185 K C 1.164 177.703 176.600 -0.102 0.000 1.061 185 K CA 0.090 56.187 56.287 -0.318 0.000 0.980 185 K CB 0.344 32.551 32.500 -0.489 0.000 0.888 185 K HN 0.140 nan 8.250 nan 0.000 0.502 186 W N 1.577 122.700 121.300 -0.294 0.000 3.005 186 W HA 0.400 5.081 4.660 0.034 0.000 0.374 186 W C 0.495 177.004 176.519 -0.017 0.000 1.076 186 W CA -0.012 57.168 57.345 -0.274 0.000 1.794 186 W CB -0.566 28.459 29.460 -0.724 0.000 1.113 186 W HN 0.157 nan 8.180 nan 0.000 0.584 187 G N 1.757 110.674 108.800 0.196 0.000 2.829 187 G HA2 -0.233 3.750 3.960 0.038 0.000 0.628 187 G HA3 -0.233 3.750 3.960 0.038 0.000 0.628 187 G C -0.037 175.106 174.900 0.405 0.000 1.412 187 G CA -0.979 44.263 45.100 0.237 0.000 0.864 187 G HN -0.032 nan 8.290 nan 0.000 0.544 188 E N -0.570 119.780 120.200 0.249 0.000 2.534 188 E HA 0.026 4.399 4.350 0.038 0.000 0.264 188 E C 1.235 177.885 176.600 0.083 0.000 0.981 188 E CA 0.138 56.642 56.400 0.173 0.000 0.948 188 E CB 0.805 30.543 29.700 0.063 0.000 0.934 188 E HN 0.650 nan 8.360 nan 0.000 0.459 189 I N 2.896 123.312 120.570 -0.258 0.000 2.752 189 I HA -0.126 4.067 4.170 0.038 0.000 0.287 189 I C 1.441 177.210 176.117 -0.581 0.000 1.188 189 I CA -0.134 60.568 61.300 -0.996 0.000 1.427 189 I CB 0.579 37.989 38.000 -0.984 0.000 1.365 189 I HN 0.301 nan 8.210 nan 0.000 0.585 190 K N 5.478 125.482 120.400 -0.660 0.000 2.286 190 K HA -0.139 4.204 4.320 0.038 0.000 0.203 190 K C 1.221 177.628 176.600 -0.323 0.000 1.045 190 K CA 1.422 57.492 56.287 -0.362 0.000 0.935 190 K CB -0.398 31.929 32.500 -0.289 0.000 0.737 190 K HN 0.764 nan 8.250 nan 0.000 0.460 191 A N 1.562 124.163 122.820 -0.365 0.000 2.370 191 A HA -0.016 4.327 4.320 0.038 0.000 0.238 191 A C 0.365 177.723 177.584 -0.376 0.000 1.289 191 A CA -0.312 51.510 52.037 -0.358 0.000 0.885 191 A CB -0.199 18.614 19.000 -0.312 0.000 0.961 191 A HN 0.141 nan 8.150 nan 0.000 0.499 192 D N -0.579 119.646 120.400 -0.291 0.000 2.339 192 D HA 0.294 4.957 4.640 0.038 0.000 0.245 192 D C -0.715 175.455 176.300 -0.217 0.000 1.115 192 D CA 0.256 54.161 54.000 -0.159 0.000 0.917 192 D CB 0.521 41.267 40.800 -0.089 0.000 1.192 192 D HN 0.262 nan 8.370 nan 0.000 0.428 193 Y N 0.000 120.268 120.300 -0.053 0.000 2.660 193 Y HA 0.000 4.573 4.550 0.038 0.000 0.201 193 Y CA 0.000 58.076 58.100 -0.040 0.000 1.940 193 Y CB 0.000 38.440 38.460 -0.034 0.000 1.050 193 Y HN 0.000 nan 8.280 nan 0.000 0.758