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 3bbn_1_I DATA FIRST_RESID 71 DATA SEQUENCE TVIGTGRRKC AIARVVLQEG TGKFIINYRD AKEYLQGNPL WLQYVKTPLA DATA SEQUENCE TLGYETNYDV FVKAHGGGLS GQAQAISLGV ARALLKVSAS HRAPLKQEGL DATA SEQUENCE LTRDSRIVER KKPGLKKARK APQFSKR 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 71 T HA 0.000 nan 4.350 nan 0.000 0.228 71 T C 0.000 174.715 174.700 0.025 0.000 1.109 71 T CA 0.000 62.108 62.100 0.014 0.000 1.349 71 T CB 0.000 68.873 68.868 0.008 0.000 0.612 72 V N 6.042 125.978 119.914 0.037 0.000 2.531 72 V HA 0.600 4.720 4.120 -0.000 0.000 0.301 72 V C 0.012 176.121 176.094 0.026 0.000 1.034 72 V CA -0.936 61.381 62.300 0.029 0.000 0.865 72 V CB 1.654 33.493 31.823 0.026 0.000 0.995 72 V HN 0.782 nan 8.190 nan 0.000 0.424 73 I N 2.992 123.574 120.570 0.018 0.000 2.834 73 I HA 0.826 4.996 4.170 -0.000 0.000 0.305 73 I C 0.739 176.861 176.117 0.007 0.000 1.008 73 I CA -0.259 61.051 61.300 0.017 0.000 1.273 73 I CB 1.302 39.312 38.000 0.016 0.000 1.432 73 I HN 0.761 nan 8.210 nan 0.000 0.557 74 G N 1.062 109.865 108.800 0.005 0.000 2.682 74 G HA2 0.344 4.304 3.960 -0.000 0.000 0.300 74 G HA3 0.344 4.304 3.960 -0.000 0.000 0.300 74 G C -0.281 174.618 174.900 -0.001 0.000 1.396 74 G CA -0.007 45.092 45.100 -0.001 0.000 1.104 74 G HN 0.714 nan 8.290 nan 0.000 0.587 75 T N 1.025 115.579 114.554 0.001 0.000 2.925 75 T HA 0.473 4.823 4.350 -0.000 0.000 0.232 75 T C 1.437 176.139 174.700 0.004 0.000 1.055 75 T CA 2.177 64.279 62.100 0.003 0.000 1.419 75 T CB -0.841 68.032 68.868 0.008 0.000 1.094 75 T HN 2.572 nan 8.240 nan 0.000 0.423 76 G N 2.244 111.049 108.800 0.009 0.000 3.414 76 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.504 76 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.504 76 G C -0.695 174.219 174.900 0.023 0.000 0.936 76 G CA -0.195 44.913 45.100 0.015 0.000 0.748 76 G HN 0.768 nan 8.290 nan 0.000 0.408 77 R N 0.480 120.997 120.500 0.029 0.000 2.854 77 R HA 0.933 5.273 4.340 -0.000 0.000 0.271 77 R C 0.108 176.435 176.300 0.045 0.000 0.996 77 R CA -1.044 55.077 56.100 0.034 0.000 0.961 77 R CB 1.755 32.072 30.300 0.028 0.000 1.182 77 R HN 0.670 nan 8.270 nan 0.000 0.479 78 R N 0.892 121.419 120.500 0.046 0.000 2.523 78 R HA 0.289 4.629 4.340 -0.000 0.000 0.278 78 R C -0.617 175.704 176.300 0.034 0.000 1.150 78 R CA -0.406 55.725 56.100 0.051 0.000 0.987 78 R CB 0.278 30.625 30.300 0.078 0.000 1.232 78 R HN 0.704 nan 8.270 nan 0.000 0.424 79 K N 1.519 121.934 120.400 0.025 0.000 11.088 79 K HA -0.368 3.952 4.320 -0.000 0.000 0.518 79 K C 0.121 176.728 176.600 0.011 0.000 0.411 79 K CA 2.484 58.779 56.287 0.012 0.000 1.873 79 K CB -1.636 30.865 32.500 0.001 0.000 0.794 79 K HN 0.850 nan 8.250 nan 0.000 1.246 80 C N -1.910 117.396 119.300 0.010 0.000 3.692 80 C HA 0.773 5.233 4.460 -0.000 0.000 0.277 80 C C 0.047 175.045 174.990 0.014 0.000 2.095 80 C CA -0.266 58.758 59.018 0.010 0.000 1.666 80 C CB 0.090 27.831 27.740 0.002 0.000 3.354 80 C HN 0.544 nan 8.230 nan 0.000 0.474 81 A N 1.582 124.413 122.820 0.019 0.000 2.256 81 A HA 0.820 5.140 4.320 -0.000 0.000 0.317 81 A C -0.682 176.922 177.584 0.035 0.000 1.318 81 A CA -0.117 51.936 52.037 0.026 0.000 0.894 81 A CB 0.045 19.063 19.000 0.029 0.000 1.165 81 A HN 0.476 nan 8.150 nan 0.000 0.525 82 I N 1.730 122.324 120.570 0.040 0.000 2.412 82 I HA 0.620 4.790 4.170 -0.000 0.000 0.296 82 I C 0.477 176.611 176.117 0.028 0.000 0.987 82 I CA -0.132 61.189 61.300 0.035 0.000 1.180 82 I CB 2.124 40.146 38.000 0.037 0.000 1.340 82 I HN 0.642 nan 8.210 nan 0.000 0.455 83 A N 5.423 128.250 122.820 0.011 0.000 2.679 83 A HA 0.580 4.900 4.320 -0.000 0.000 0.288 83 A C -0.397 177.169 177.584 -0.030 0.000 1.160 83 A CA -0.894 51.134 52.037 -0.016 0.000 0.763 83 A CB 0.476 19.468 19.000 -0.014 0.000 1.270 83 A HN 0.757 nan 8.150 nan 0.000 0.417 84 R N 1.495 121.969 120.500 -0.043 0.000 2.343 84 R HA 0.449 4.789 4.340 -0.000 0.000 0.326 84 R C -0.879 175.389 176.300 -0.053 0.000 1.055 84 R CA -0.288 55.791 56.100 -0.036 0.000 0.961 84 R CB 0.341 30.627 30.300 -0.024 0.000 0.978 84 R HN 0.164 nan 8.270 nan 0.000 0.443 85 V N 4.873 124.771 119.914 -0.026 0.000 2.407 85 V HA 0.251 4.371 4.120 -0.000 0.000 0.278 85 V C 0.127 176.233 176.094 0.020 0.000 1.037 85 V CA -0.746 61.545 62.300 -0.014 0.000 0.900 85 V CB 1.570 33.387 31.823 -0.011 0.000 0.983 85 V HN 0.689 nan 8.190 nan 0.000 0.459 86 V N 4.346 124.294 119.914 0.056 0.000 2.325 86 V HA 0.574 4.694 4.120 -0.000 0.000 0.280 86 V C -0.412 175.741 176.094 0.099 0.000 1.016 86 V CA -0.650 61.700 62.300 0.084 0.000 0.818 86 V CB 1.025 32.920 31.823 0.119 0.000 1.019 86 V HN 0.622 nan 8.190 nan 0.000 0.434 87 L N 4.099 125.374 121.223 0.087 0.000 2.371 87 L HA 0.613 4.953 4.340 -0.000 0.000 0.272 87 L C 0.179 177.123 176.870 0.123 0.000 1.124 87 L CA 0.326 55.248 54.840 0.136 0.000 0.816 87 L CB 1.383 43.527 42.059 0.143 0.000 1.129 87 L HN 0.822 nan 8.230 nan 0.000 0.448 88 Q N 1.762 121.614 119.800 0.087 0.000 2.482 88 Q HA 0.266 4.606 4.340 -0.000 0.000 0.286 88 Q C -1.533 174.271 176.000 -0.327 0.000 1.007 88 Q CA -0.847 54.904 55.803 -0.085 0.000 0.801 88 Q CB 2.541 31.239 28.738 -0.066 0.000 1.455 88 Q HN 0.681 nan 8.270 nan 0.000 0.398 89 E N 0.759 120.661 120.200 -0.496 0.000 2.259 89 E HA 0.667 5.017 4.350 -0.000 0.000 0.281 89 E C -0.131 176.288 176.600 -0.302 0.000 1.027 89 E CA -0.276 55.751 56.400 -0.623 0.000 0.838 89 E CB 1.538 30.881 29.700 -0.597 0.000 1.066 89 E HN 0.731 nan 8.360 nan 0.000 0.401 90 G N 1.916 110.574 108.800 -0.237 0.000 2.619 90 G HA2 0.052 4.012 3.960 -0.000 0.000 0.146 90 G HA3 0.052 4.012 3.960 -0.000 0.000 0.146 90 G C 0.339 175.176 174.900 -0.105 0.000 1.192 90 G CA 0.197 45.211 45.100 -0.143 0.000 1.063 90 G HN 0.428 nan 8.290 nan 0.000 0.538 91 T N -0.096 114.400 114.554 -0.097 0.000 2.739 91 T HA 0.400 4.750 4.350 -0.000 0.000 0.249 91 T C 1.596 176.229 174.700 -0.111 0.000 1.050 91 T CA 2.231 64.279 62.100 -0.086 0.000 1.165 91 T CB -0.162 68.657 68.868 -0.081 0.000 0.872 91 T HN 2.028 nan 8.240 nan 0.000 0.411 92 G N 1.484 110.171 108.800 -0.187 0.000 3.268 92 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.220 92 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.220 92 G C -0.201 174.299 174.900 -0.667 0.000 0.942 92 G CA -0.517 44.382 45.100 -0.336 0.000 0.918 92 G HN 0.603 nan 8.290 nan 0.000 0.658 93 K N 0.578 120.714 120.400 -0.441 0.000 2.297 93 K HA 0.618 4.938 4.320 -0.000 0.000 0.286 93 K C -0.796 175.575 176.600 -0.382 0.000 1.053 93 K CA -0.567 55.486 56.287 -0.391 0.000 0.940 93 K CB 0.658 33.076 32.500 -0.136 0.000 1.019 93 K HN 0.009 nan 8.250 nan 0.000 0.475 94 F N 3.809 123.786 119.950 0.045 0.000 2.404 94 F HA 0.339 4.866 4.527 -0.000 0.000 0.358 94 F C 0.263 176.086 175.800 0.038 0.000 1.120 94 F CA -1.074 56.950 58.000 0.040 0.000 1.144 94 F CB 0.687 39.705 39.000 0.030 0.000 1.133 94 F HN 0.476 nan 8.300 nan 0.000 0.495 95 I N 6.112 126.788 120.570 0.178 0.000 2.390 95 I HA 0.453 4.623 4.170 -0.000 0.000 0.283 95 I C -1.198 174.899 176.117 -0.034 0.000 1.016 95 I CA -0.689 60.676 61.300 0.109 0.000 1.151 95 I CB 0.714 38.807 38.000 0.155 0.000 1.293 95 I HN 0.665 nan 8.210 nan 0.000 0.458 96 I N 8.741 129.267 120.570 -0.073 0.000 2.339 96 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 96 I C 0.247 176.160 176.117 -0.340 0.000 0.994 96 I CA -0.400 60.759 61.300 -0.234 0.000 1.191 96 I CB 0.440 38.349 38.000 -0.151 0.000 1.343 96 I HN 0.875 nan 8.210 nan 0.000 0.458 97 N N 6.645 125.067 118.700 -0.462 0.000 2.699 97 N HA -0.350 4.390 4.740 -0.000 0.000 0.256 97 N C -0.277 175.182 175.510 -0.085 0.000 0.993 97 N CA 1.375 54.205 53.050 -0.366 0.000 0.759 97 N CB -1.758 36.508 38.487 -0.368 0.000 0.906 97 N HN 0.964 nan 8.380 nan 0.000 0.541 98 Y N -4.148 116.139 120.300 -0.021 0.000 4.798 98 Y HA -0.314 4.236 4.550 -0.000 0.000 0.237 98 Y C 0.888 176.826 175.900 0.062 0.000 1.017 98 Y CA 1.528 59.675 58.100 0.079 0.000 2.010 98 Y CB -1.589 36.919 38.460 0.080 0.000 1.582 98 Y HN 0.588 nan 8.280 nan 0.000 0.621 99 R N -0.346 120.227 120.500 0.121 0.000 2.867 99 R HA 0.460 4.800 4.340 -0.000 0.000 0.268 99 R C -0.732 175.634 176.300 0.110 0.000 1.014 99 R CA -1.091 55.086 56.100 0.128 0.000 0.946 99 R CB 1.444 31.836 30.300 0.155 0.000 1.208 99 R HN -0.023 nan 8.270 nan 0.000 0.477 100 D N -0.135 120.343 120.400 0.131 0.000 2.377 100 D HA 0.224 4.864 4.640 -0.000 0.000 0.245 100 D C 0.864 177.261 176.300 0.162 0.000 1.196 100 D CA 0.248 54.331 54.000 0.139 0.000 0.962 100 D CB 1.256 42.133 40.800 0.128 0.000 1.127 100 D HN 0.534 nan 8.370 nan 0.000 0.471 101 A N 1.247 124.177 122.820 0.183 0.000 2.019 101 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 101 A C 1.661 179.326 177.584 0.135 0.000 1.164 101 A CA 1.355 53.489 52.037 0.162 0.000 0.644 101 A CB -0.283 18.812 19.000 0.159 0.000 0.805 101 A HN 0.564 nan 8.150 nan 0.000 0.449 102 K N -0.840 119.638 120.400 0.130 0.000 2.361 102 K HA 0.087 4.407 4.320 -0.000 0.000 0.194 102 K C 1.449 178.107 176.600 0.096 0.000 1.032 102 K CA 0.601 56.948 56.287 0.099 0.000 1.048 102 K CB 0.227 32.782 32.500 0.090 0.000 0.842 102 K HN 0.556 nan 8.250 nan 0.000 0.526 103 E N -0.238 120.036 120.200 0.124 0.000 2.102 103 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 103 E C 1.397 178.090 176.600 0.154 0.000 0.971 103 E CA 0.579 57.053 56.400 0.124 0.000 0.821 103 E CB 0.068 29.845 29.700 0.128 0.000 0.777 103 E HN 0.198 nan 8.360 nan 0.000 0.460 104 Y N 1.123 121.453 120.300 0.050 0.000 2.153 104 Y HA -0.024 4.526 4.550 -0.000 0.000 0.289 104 Y C 0.775 176.696 175.900 0.036 0.000 1.127 104 Y CA 0.895 59.020 58.100 0.043 0.000 1.131 104 Y CB 0.143 38.627 38.460 0.040 0.000 0.995 104 Y HN -0.134 nan 8.280 nan 0.000 0.505 105 L N 3.517 124.752 121.223 0.018 0.000 2.466 105 L HA 0.204 4.544 4.340 -0.000 0.000 0.248 105 L C -0.045 176.816 176.870 -0.016 0.000 1.240 105 L CA -0.038 54.764 54.840 -0.062 0.000 1.180 105 L CB -0.247 41.831 42.059 0.032 0.000 1.413 105 L HN 0.233 nan 8.230 nan 0.000 0.406 106 Q N 0.034 119.809 119.800 -0.043 0.000 2.256 106 Q HA 0.662 5.002 4.340 -0.000 0.000 0.232 106 Q C 0.681 176.672 176.000 -0.015 0.000 0.965 106 Q CA -0.369 55.428 55.803 -0.011 0.000 0.908 106 Q CB 1.038 29.772 28.738 -0.005 0.000 1.209 106 Q HN 0.462 nan 8.270 nan 0.000 0.489 107 G N 1.939 110.739 108.800 0.000 0.000 2.204 107 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.244 107 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.244 107 G C 0.004 174.908 174.900 0.007 0.000 1.062 107 G CA -0.051 45.049 45.100 0.000 0.000 0.798 107 G HN 1.325 nan 8.290 nan 0.000 0.496 108 N N -1.858 116.852 118.700 0.016 0.000 2.678 108 N HA -0.164 4.576 4.740 -0.000 0.000 0.268 108 N C -2.342 173.188 175.510 0.032 0.000 1.010 108 N CA 1.136 54.201 53.050 0.025 0.000 0.784 108 N CB -1.447 37.054 38.487 0.024 0.000 0.905 108 N HN 0.454 nan 8.380 nan 0.000 0.552 109 P HA 0.175 nan 4.420 nan 0.000 0.280 109 P C 1.186 178.544 177.300 0.097 0.000 1.244 109 P CA -0.737 62.401 63.100 0.063 0.000 0.784 109 P CB 0.898 32.635 31.700 0.062 0.000 0.913 110 L N 2.489 123.787 121.223 0.125 0.000 2.201 110 L HA 0.006 4.346 4.340 -0.000 0.000 0.212 110 L C 1.255 178.229 176.870 0.172 0.000 1.105 110 L CA 1.303 56.222 54.840 0.131 0.000 0.775 110 L CB -0.654 41.489 42.059 0.140 0.000 0.913 110 L HN 0.551 nan 8.230 nan 0.000 0.440 111 W N -0.663 120.636 121.300 -0.003 0.000 3.216 111 W HA -0.037 4.623 4.660 -0.000 0.000 0.247 111 W C 1.566 178.109 176.519 0.041 0.000 1.326 111 W CA 0.232 57.584 57.345 0.013 0.000 1.564 111 W CB 0.311 29.765 29.460 -0.010 0.000 1.113 111 W HN 0.251 nan 8.180 nan 0.000 0.722 112 L N 0.089 121.386 121.223 0.123 0.000 2.375 112 L HA -0.100 4.239 4.340 -0.000 0.000 0.215 112 L C 2.599 179.448 176.870 -0.035 0.000 1.108 112 L CA 0.677 55.545 54.840 0.048 0.000 0.830 112 L CB -0.263 41.821 42.059 0.041 0.000 0.959 112 L HN -0.146 nan 8.230 nan 0.000 0.457 113 Q N -0.916 118.858 119.800 -0.043 0.000 2.311 113 Q HA -0.213 4.127 4.340 -0.000 0.000 0.203 113 Q C 1.554 177.492 176.000 -0.104 0.000 0.954 113 Q CA 1.149 56.906 55.803 -0.077 0.000 0.885 113 Q CB 0.075 28.779 28.738 -0.057 0.000 0.963 113 Q HN 0.539 nan 8.270 nan 0.000 0.471 114 Y N -0.007 120.113 120.300 -0.300 0.000 2.561 114 Y HA -0.074 4.476 4.550 -0.000 0.000 0.291 114 Y C 1.838 177.601 175.900 -0.229 0.000 1.141 114 Y CA 0.394 58.286 58.100 -0.346 0.000 1.303 114 Y CB 0.323 38.402 38.460 -0.634 0.000 1.015 114 Y HN -0.129 nan 8.280 nan 0.000 0.547 115 V N -0.401 119.407 119.914 -0.177 0.000 2.591 115 V HA -0.188 3.931 4.120 -0.000 0.000 0.249 115 V C 1.613 177.535 176.094 -0.286 0.000 1.053 115 V CA 1.714 63.894 62.300 -0.201 0.000 1.068 115 V CB -0.254 31.480 31.823 -0.149 0.000 0.689 115 V HN 0.191 nan 8.190 nan 0.000 0.462 116 K N 0.299 120.520 120.400 -0.297 0.000 2.387 116 K HA 0.050 4.370 4.320 -0.000 0.000 0.198 116 K C 1.875 178.353 176.600 -0.204 0.000 1.022 116 K CA 0.748 56.862 56.287 -0.288 0.000 1.128 116 K CB 0.100 32.417 32.500 -0.305 0.000 0.853 116 K HN 0.667 nan 8.250 nan 0.000 0.523 117 T N -0.440 113.957 114.554 -0.261 0.000 2.857 117 T HA -0.018 4.331 4.350 -0.000 0.000 0.266 117 T C -0.810 173.770 174.700 -0.200 0.000 1.048 117 T CA 0.336 62.290 62.100 -0.243 0.000 1.139 117 T CB -0.924 67.742 68.868 -0.337 0.000 0.874 117 T HN 0.054 nan 8.240 nan 0.000 0.455 118 P HA 0.137 nan 4.420 nan 0.000 0.233 118 P C 1.137 178.393 177.300 -0.073 0.000 1.167 118 P CA 0.462 63.477 63.100 -0.141 0.000 0.770 118 P CB -0.056 31.553 31.700 -0.151 0.000 0.837 119 L N -0.999 120.191 121.223 -0.055 0.000 2.416 119 L HA 0.209 4.549 4.340 -0.000 0.000 0.216 119 L C 2.457 179.332 176.870 0.008 0.000 1.098 119 L CA 0.848 55.700 54.840 0.020 0.000 0.840 119 L CB -1.815 40.292 42.059 0.079 0.000 0.981 119 L HN -0.053 nan 8.230 nan 0.000 0.462 120 A N -0.731 122.070 122.820 -0.031 0.000 1.930 120 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 120 A C 2.388 179.949 177.584 -0.039 0.000 1.176 120 A CA 1.857 53.875 52.037 -0.032 0.000 0.632 120 A CB -0.547 18.425 19.000 -0.045 0.000 0.819 120 A HN 0.320 nan 8.150 nan 0.000 0.445 121 T N -1.054 113.473 114.554 -0.045 0.000 3.023 121 T HA 0.101 4.451 4.350 -0.000 0.000 0.266 121 T C 1.527 176.204 174.700 -0.037 0.000 1.093 121 T CA 1.222 63.300 62.100 -0.037 0.000 1.129 121 T CB -0.302 68.546 68.868 -0.033 0.000 0.899 121 T HN 0.342 nan 8.240 nan 0.000 0.491 122 L N -0.418 120.773 121.223 -0.054 0.000 2.425 122 L HA 0.404 4.744 4.340 -0.000 0.000 0.215 122 L C 1.438 178.158 176.870 -0.250 0.000 1.065 122 L CA 0.310 55.084 54.840 -0.110 0.000 0.842 122 L CB -0.061 41.946 42.059 -0.087 0.000 1.033 122 L HN 0.400 nan 8.230 nan 0.000 0.474 123 G N 0.022 108.714 108.800 -0.181 0.000 2.756 123 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.272 123 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.272 123 G C -0.374 174.355 174.900 -0.285 0.000 1.128 123 G CA -0.311 44.674 45.100 -0.191 0.000 1.145 123 G HN 0.227 nan 8.290 nan 0.000 0.545 124 Y N -0.484 119.793 120.300 -0.037 0.000 2.610 124 Y HA 0.163 4.713 4.550 -0.000 0.000 0.254 124 Y C 2.241 178.185 175.900 0.074 0.000 1.110 124 Y CA 0.282 58.368 58.100 -0.023 0.000 1.238 124 Y CB 0.395 38.738 38.460 -0.194 0.000 1.322 124 Y HN 0.517 nan 8.280 nan 0.000 0.547 125 E N -0.112 120.227 120.200 0.231 0.000 2.153 125 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 125 E C 1.324 178.013 176.600 0.149 0.000 0.988 125 E CA 1.974 58.525 56.400 0.253 0.000 0.811 125 E CB -0.751 29.134 29.700 0.308 0.000 0.746 125 E HN 0.452 nan 8.360 nan 0.000 0.466 126 T N -2.558 112.069 114.554 0.122 0.000 3.081 126 T HA 0.136 4.486 4.350 -0.000 0.000 0.255 126 T C 1.132 175.875 174.700 0.073 0.000 1.113 126 T CA 0.702 62.842 62.100 0.066 0.000 1.082 126 T CB -0.097 68.801 68.868 0.051 0.000 0.939 126 T HN 0.146 nan 8.240 nan 0.000 0.506 127 N N -0.756 118.042 118.700 0.163 0.000 2.510 127 N HA 0.226 4.966 4.740 -0.000 0.000 0.186 127 N C -0.707 174.890 175.510 0.144 0.000 1.051 127 N CA 0.018 53.179 53.050 0.185 0.000 0.877 127 N CB 0.296 38.984 38.487 0.336 0.000 1.183 127 N HN 0.272 nan 8.380 nan 0.000 0.443 128 Y N 1.061 121.382 120.300 0.035 0.000 2.361 128 Y HA 0.328 4.878 4.550 -0.000 0.000 0.332 128 Y C -0.137 175.723 175.900 -0.067 0.000 1.101 128 Y CA -1.081 57.005 58.100 -0.023 0.000 1.137 128 Y CB 1.017 39.446 38.460 -0.050 0.000 1.207 128 Y HN -0.090 nan 8.280 nan 0.000 0.463 129 D N 1.395 121.798 120.400 0.005 0.000 2.228 129 D HA 0.531 5.170 4.640 -0.000 0.000 0.247 129 D C -1.516 174.813 176.300 0.048 0.000 0.995 129 D CA -0.228 53.742 54.000 -0.051 0.000 0.903 129 D CB 2.351 43.098 40.800 -0.088 0.000 1.205 129 D HN 0.424 nan 8.370 nan 0.000 0.459 130 V N 3.472 123.426 119.914 0.067 0.000 2.971 130 V HA 0.581 4.701 4.120 -0.000 0.000 0.309 130 V C -1.768 174.440 176.094 0.190 0.000 1.130 130 V CA -0.741 61.647 62.300 0.147 0.000 0.964 130 V CB 2.128 34.068 31.823 0.195 0.000 1.029 130 V HN 0.461 nan 8.190 nan 0.000 0.427 131 F N 5.871 125.817 119.950 -0.006 0.000 2.518 131 F HA 0.818 5.345 4.527 -0.000 0.000 0.323 131 F C -1.028 174.740 175.800 -0.054 0.000 1.129 131 F CA -0.611 57.357 58.000 -0.053 0.000 0.920 131 F CB 1.865 40.817 39.000 -0.080 0.000 1.160 131 F HN 0.442 nan 8.300 nan 0.000 0.440 132 V N 6.916 126.468 119.914 -0.604 0.000 2.733 132 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 132 V C -1.625 174.089 176.094 -0.633 0.000 1.084 132 V CA -0.654 61.355 62.300 -0.485 0.000 0.905 132 V CB 2.004 33.705 31.823 -0.203 0.000 1.010 132 V HN 0.660 nan 8.190 nan 0.000 0.424 133 K N 5.392 125.501 120.400 -0.486 0.000 2.334 133 K HA 0.715 5.035 4.320 -0.000 0.000 0.265 133 K C -0.314 176.173 176.600 -0.187 0.000 1.039 133 K CA -0.119 55.945 56.287 -0.372 0.000 0.920 133 K CB 1.623 33.947 32.500 -0.294 0.000 1.160 133 K HN 0.851 nan 8.250 nan 0.000 0.451 134 A N 3.145 125.865 122.820 -0.167 0.000 2.304 134 A HA 0.529 4.849 4.320 -0.000 0.000 0.323 134 A C -1.135 176.483 177.584 0.058 0.000 1.195 134 A CA -0.431 51.574 52.037 -0.054 0.000 0.826 134 A CB 0.464 19.428 19.000 -0.060 0.000 1.184 134 A HN 0.768 nan 8.150 nan 0.000 0.496 135 H N 0.202 119.258 119.070 -0.024 0.000 2.947 135 H HA 0.561 5.117 4.556 -0.000 0.000 0.354 135 H C -0.041 175.299 175.328 0.020 0.000 1.085 135 H CA 0.672 56.723 56.048 0.005 0.000 1.253 135 H CB 1.689 31.450 29.762 -0.002 0.000 1.757 135 H HN 1.838 nan 8.280 nan 0.000 0.523 136 G N 1.775 110.418 108.800 -0.262 0.000 2.663 136 G HA2 0.447 4.407 3.960 -0.000 0.000 0.686 136 G HA3 0.447 4.407 3.960 -0.000 0.000 0.686 136 G C 0.329 175.190 174.900 -0.064 0.000 1.246 136 G CA -0.025 44.991 45.100 -0.141 0.000 0.795 136 G HN 1.726 nan 8.290 nan 0.000 0.627 137 G N -0.577 108.192 108.800 -0.052 0.000 2.645 137 G HA2 0.481 4.441 3.960 -0.000 0.000 0.239 137 G HA3 0.481 4.441 3.960 -0.000 0.000 0.239 137 G C 1.143 176.021 174.900 -0.036 0.000 1.331 137 G CA 0.921 46.002 45.100 -0.032 0.000 0.890 137 G HN 2.577 nan 8.290 nan 0.000 0.572 138 G N -2.055 106.724 108.800 -0.035 0.000 2.642 138 G HA2 0.653 4.612 3.960 -0.000 0.000 0.291 138 G HA3 0.653 4.612 3.960 -0.000 0.000 0.291 138 G C 1.169 176.049 174.900 -0.033 0.000 1.345 138 G CA 0.156 45.227 45.100 -0.049 0.000 1.043 138 G HN 1.334 nan 8.290 nan 0.000 0.528 139 L N -0.568 120.618 121.223 -0.062 0.000 2.156 139 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 139 L C 2.770 179.628 176.870 -0.021 0.000 1.095 139 L CA 1.626 56.434 54.840 -0.052 0.000 0.770 139 L CB 0.081 42.077 42.059 -0.105 0.000 0.914 139 L HN 0.514 nan 8.230 nan 0.000 0.439 140 S N -1.215 114.420 115.700 -0.108 0.000 2.501 140 S HA 0.032 4.502 4.470 -0.000 0.000 0.220 140 S C 1.778 176.329 174.600 -0.082 0.000 0.997 140 S CA 0.700 58.766 58.200 -0.224 0.000 0.919 140 S CB -0.062 62.818 63.200 -0.533 0.000 0.778 140 S HN 0.578 nan 8.310 nan 0.000 0.523 141 G N 0.197 108.974 108.800 -0.037 0.000 2.494 141 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.216 141 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.216 141 G C 1.381 176.324 174.900 0.072 0.000 1.140 141 G CA 0.116 45.224 45.100 0.015 0.000 0.801 141 G HN 0.505 nan 8.290 nan 0.000 0.536 142 Q N -0.048 119.803 119.800 0.084 0.000 2.212 142 Q HA 0.200 4.540 4.340 -0.000 0.000 0.199 142 Q C 2.886 178.972 176.000 0.143 0.000 0.950 142 Q CA 0.765 56.634 55.803 0.109 0.000 0.863 142 Q CB -0.030 28.792 28.738 0.140 0.000 0.944 142 Q HN 0.442 nan 8.270 nan 0.000 0.465 143 A N 0.788 123.727 122.820 0.200 0.000 1.969 143 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 143 A C 1.803 179.551 177.584 0.275 0.000 1.169 143 A CA 1.118 53.309 52.037 0.258 0.000 0.635 143 A CB -0.160 19.087 19.000 0.412 0.000 0.810 143 A HN 0.296 nan 8.150 nan 0.000 0.445 144 Q N -1.261 118.731 119.800 0.319 0.000 2.424 144 Q HA 0.194 4.534 4.340 -0.000 0.000 0.204 144 Q C 2.011 178.118 176.000 0.178 0.000 0.933 144 Q CA 0.572 56.569 55.803 0.324 0.000 0.929 144 Q CB 0.010 28.970 28.738 0.369 0.000 1.037 144 Q HN 0.673 nan 8.270 nan 0.000 0.511 145 A N 0.597 123.493 122.820 0.128 0.000 2.072 145 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 145 A C 1.809 179.418 177.584 0.041 0.000 1.156 145 A CA 0.522 52.603 52.037 0.074 0.000 0.701 145 A CB 0.024 19.062 19.000 0.063 0.000 0.816 145 A HN 0.177 nan 8.150 nan 0.000 0.458 146 I N -0.819 119.773 120.570 0.037 0.000 2.400 146 I HA -0.067 4.103 4.170 -0.000 0.000 0.248 146 I C 2.491 178.587 176.117 -0.035 0.000 1.109 146 I CA 1.476 62.774 61.300 -0.004 0.000 1.425 146 I CB -1.528 36.465 38.000 -0.012 0.000 1.094 146 I HN 0.334 nan 8.210 nan 0.000 0.425 147 S N 0.993 116.665 115.700 -0.046 0.000 2.400 147 S HA -0.105 4.365 4.470 -0.000 0.000 0.232 147 S C 2.034 176.574 174.600 -0.101 0.000 1.025 147 S CA 1.146 59.262 58.200 -0.140 0.000 0.993 147 S CB -0.112 62.936 63.200 -0.253 0.000 0.808 147 S HN 0.403 nan 8.310 nan 0.000 0.478 148 L N 0.116 121.322 121.223 -0.029 0.000 2.249 148 L HA 0.203 4.543 4.340 -0.000 0.000 0.207 148 L C 2.429 179.288 176.870 -0.018 0.000 1.090 148 L CA 0.851 55.684 54.840 -0.012 0.000 0.802 148 L CB -0.652 41.422 42.059 0.025 0.000 0.947 148 L HN 0.474 nan 8.230 nan 0.000 0.453 149 G N -0.822 107.969 108.800 -0.016 0.000 2.408 149 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 149 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 149 G C 1.408 176.291 174.900 -0.028 0.000 1.150 149 G CA 0.910 46.000 45.100 -0.017 0.000 0.776 149 G HN 0.255 nan 8.290 nan 0.000 0.542 150 V N 1.127 121.015 119.914 -0.042 0.000 2.649 150 V HA 0.071 4.191 4.120 -0.000 0.000 0.248 150 V C 3.167 179.219 176.094 -0.069 0.000 1.054 150 V CA 1.496 63.764 62.300 -0.054 0.000 1.073 150 V CB -0.402 31.386 31.823 -0.057 0.000 0.699 150 V HN 0.417 nan 8.190 nan 0.000 0.463 151 A N -0.065 122.715 122.820 -0.066 0.000 2.015 151 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 151 A C 2.393 179.954 177.584 -0.040 0.000 1.163 151 A CA 1.614 53.616 52.037 -0.059 0.000 0.646 151 A CB -0.443 18.522 19.000 -0.059 0.000 0.806 151 A HN 0.436 nan 8.150 nan 0.000 0.448 152 R N -1.077 119.404 120.500 -0.032 0.000 2.210 152 R HA 0.178 4.518 4.340 -0.000 0.000 0.203 152 R C 1.921 178.206 176.300 -0.026 0.000 1.010 152 R CA 0.825 56.913 56.100 -0.020 0.000 1.008 152 R CB -0.073 30.220 30.300 -0.010 0.000 0.923 152 R HN 0.446 nan 8.270 nan 0.000 0.469 153 A N 0.176 122.971 122.820 -0.041 0.000 2.132 153 A HA 0.091 4.411 4.320 -0.000 0.000 0.213 153 A C 1.624 179.152 177.584 -0.092 0.000 1.154 153 A CA 0.293 52.300 52.037 -0.050 0.000 0.753 153 A CB 0.078 19.053 19.000 -0.042 0.000 0.826 153 A HN 0.239 nan 8.150 nan 0.000 0.469 154 L N 0.042 121.198 121.223 -0.111 0.000 2.612 154 L HA 0.130 4.470 4.340 -0.000 0.000 0.230 154 L C 1.907 178.734 176.870 -0.071 0.000 1.140 154 L CA -0.033 54.709 54.840 -0.163 0.000 0.896 154 L CB 0.206 42.166 42.059 -0.166 0.000 1.065 154 L HN 0.405 nan 8.230 nan 0.000 0.447 155 L N -0.491 120.711 121.223 -0.035 0.000 2.357 155 L HA 0.015 4.355 4.340 -0.000 0.000 0.211 155 L C 1.931 178.803 176.870 0.004 0.000 1.075 155 L CA 1.170 56.012 54.840 0.002 0.000 0.830 155 L CB -0.016 42.044 42.059 0.002 0.000 0.996 155 L HN 0.237 nan 8.230 nan 0.000 0.467 156 K N -0.283 120.109 120.400 -0.013 0.000 2.305 156 K HA -0.020 4.300 4.320 -0.000 0.000 0.199 156 K C 1.905 178.505 176.600 0.000 0.000 1.047 156 K CA 1.138 57.423 56.287 -0.003 0.000 0.976 156 K CB 0.186 32.684 32.500 -0.004 0.000 0.765 156 K HN 0.368 nan 8.250 nan 0.000 0.474 157 V N -2.244 117.656 119.914 -0.024 0.000 2.591 157 V HA 0.013 4.133 4.120 -0.000 0.000 0.249 157 V C 0.725 176.843 176.094 0.040 0.000 1.053 157 V CA 0.551 62.841 62.300 -0.017 0.000 1.068 157 V CB 0.279 32.021 31.823 -0.134 0.000 0.689 157 V HN 0.089 nan 8.190 nan 0.000 0.462 158 S N -1.234 114.508 115.700 0.071 0.000 2.584 158 S HA 0.724 5.194 4.470 -0.000 0.000 0.280 158 S C 0.239 174.901 174.600 0.104 0.000 1.162 158 S CA 0.003 58.280 58.200 0.129 0.000 0.951 158 S CB 1.629 65.007 63.200 0.298 0.000 1.108 158 S HN 0.778 nan 8.310 nan 0.000 0.464 159 A N 2.979 125.829 122.820 0.050 0.000 2.208 159 A HA 0.212 4.532 4.320 -0.000 0.000 0.209 159 A C 1.693 179.281 177.584 0.007 0.000 1.161 159 A CA 1.058 53.112 52.037 0.028 0.000 0.782 159 A CB -0.351 18.658 19.000 0.015 0.000 0.816 159 A HN 0.724 nan 8.150 nan 0.000 0.477 160 S N -0.812 114.869 115.700 -0.032 0.000 2.496 160 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 160 S C 0.902 175.404 174.600 -0.163 0.000 0.996 160 S CA 0.429 58.559 58.200 -0.117 0.000 0.927 160 S CB -0.373 62.715 63.200 -0.187 0.000 0.774 160 S HN 0.809 nan 8.310 nan 0.000 0.524 161 H N 0.426 119.509 119.070 0.022 0.000 2.592 161 H HA 0.288 4.844 4.556 -0.000 0.000 0.291 161 H C 1.856 177.190 175.328 0.010 0.000 1.052 161 H CA -0.030 56.034 56.048 0.026 0.000 1.175 161 H CB 0.186 29.984 29.762 0.060 0.000 1.378 161 H HN 0.131 nan 8.280 nan 0.000 0.576 162 R N 0.188 120.733 120.500 0.075 0.000 2.090 162 R HA 0.046 4.386 4.340 -0.000 0.000 0.219 162 R C 2.187 178.504 176.300 0.030 0.000 1.100 162 R CA 0.927 57.054 56.100 0.045 0.000 0.991 162 R CB 0.045 30.359 30.300 0.024 0.000 0.893 162 R HN 0.345 nan 8.270 nan 0.000 0.443 163 A N 1.595 124.425 122.820 0.017 0.000 1.902 163 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 163 A C -0.558 177.035 177.584 0.014 0.000 1.181 163 A CA 0.984 53.026 52.037 0.009 0.000 0.623 163 A CB -1.214 17.784 19.000 -0.004 0.000 0.818 163 A HN 0.360 nan 8.150 nan 0.000 0.443 164 P HA 0.057 nan 4.420 nan 0.000 0.240 164 P C 1.150 178.463 177.300 0.023 0.000 1.190 164 P CA 0.287 63.402 63.100 0.025 0.000 0.781 164 P CB 0.214 31.937 31.700 0.038 0.000 0.931 165 L N -0.578 120.663 121.223 0.030 0.000 2.298 165 L HA 0.203 4.543 4.340 -0.000 0.000 0.209 165 L C 1.870 178.744 176.870 0.006 0.000 1.084 165 L CA 1.580 56.429 54.840 0.015 0.000 0.816 165 L CB -0.372 41.701 42.059 0.022 0.000 0.967 165 L HN -0.273 nan 8.230 nan 0.000 0.460 166 K N -1.216 119.191 120.400 0.012 0.000 2.418 166 K HA -0.109 4.211 4.320 -0.000 0.000 0.195 166 K C 1.873 178.480 176.600 0.011 0.000 1.035 166 K CA 0.326 56.619 56.287 0.010 0.000 1.003 166 K CB 0.327 32.834 32.500 0.011 0.000 0.793 166 K HN 0.199 nan 8.250 nan 0.000 0.494 167 Q N 1.048 120.854 119.800 0.009 0.000 2.172 167 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 167 Q C 1.394 177.400 176.000 0.011 0.000 0.964 167 Q CA 1.469 57.277 55.803 0.009 0.000 0.855 167 Q CB 0.243 28.985 28.738 0.007 0.000 0.918 167 Q HN 0.320 nan 8.270 nan 0.000 0.444 168 E N -1.629 118.576 120.200 0.010 0.000 2.318 168 E HA 0.081 4.431 4.350 -0.000 0.000 0.193 168 E C 0.049 176.666 176.600 0.028 0.000 0.998 168 E CA 0.543 56.952 56.400 0.015 0.000 0.859 168 E CB 0.184 29.887 29.700 0.005 0.000 0.812 168 E HN 0.451 nan 8.360 nan 0.000 0.492 169 G N 0.984 109.798 108.800 0.023 0.000 2.270 169 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.224 169 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.224 169 G C 0.260 175.184 174.900 0.040 0.000 1.079 169 G CA 0.156 45.275 45.100 0.033 0.000 0.807 169 G HN 0.181 nan 8.290 nan 0.000 0.492 170 L N -0.416 120.817 121.223 0.016 0.000 2.513 170 L HA 0.374 4.714 4.340 -0.000 0.000 0.222 170 L C 2.476 179.346 176.870 -0.000 0.000 1.096 170 L CA 0.537 55.375 54.840 -0.003 0.000 0.857 170 L CB -0.155 41.868 42.059 -0.059 0.000 1.026 170 L HN 0.370 nan 8.230 nan 0.000 0.469 171 L N -0.608 120.618 121.223 0.006 0.000 2.270 171 L HA 0.093 4.433 4.340 -0.000 0.000 0.210 171 L C 0.922 177.802 176.870 0.016 0.000 1.104 171 L CA 0.679 55.523 54.840 0.007 0.000 0.804 171 L CB -1.064 40.999 42.059 0.007 0.000 0.937 171 L HN 0.373 nan 8.230 nan 0.000 0.450 172 T N -1.053 113.515 114.554 0.024 0.000 2.869 172 T HA 0.251 4.601 4.350 -0.000 0.000 0.295 172 T C 0.392 175.115 174.700 0.038 0.000 0.987 172 T CA -0.587 61.530 62.100 0.029 0.000 1.109 172 T CB 1.718 70.604 68.868 0.030 0.000 0.932 172 T HN 0.078 nan 8.240 nan 0.000 0.518 173 R N 1.614 122.135 120.500 0.035 0.000 2.404 173 R HA 0.165 4.505 4.340 -0.000 0.000 0.291 173 R C -0.638 175.688 176.300 0.042 0.000 1.025 173 R CA -0.651 55.474 56.100 0.041 0.000 0.991 173 R CB 0.632 30.952 30.300 0.033 0.000 1.053 173 R HN 0.703 nan 8.270 nan 0.000 0.479 174 D N 1.795 122.226 120.400 0.052 0.000 2.352 174 D HA -0.011 4.629 4.640 -0.000 0.000 0.245 174 D C 0.362 176.683 176.300 0.035 0.000 1.224 174 D CA 0.416 54.445 54.000 0.047 0.000 0.879 174 D CB 1.317 42.153 40.800 0.061 0.000 1.057 174 D HN 0.449 nan 8.370 nan 0.000 0.491 175 S N 3.381 119.097 115.700 0.027 0.000 2.660 175 S HA 0.015 4.485 4.470 -0.000 0.000 0.228 175 S C 0.733 175.343 174.600 0.016 0.000 0.966 175 S CA -0.113 58.099 58.200 0.020 0.000 0.940 175 S CB -0.003 63.207 63.200 0.017 0.000 0.773 175 S HN 0.351 nan 8.310 nan 0.000 0.535 176 R N 1.160 121.670 120.500 0.017 0.000 2.316 176 R HA 0.386 4.726 4.340 -0.000 0.000 0.314 176 R C -0.739 175.564 176.300 0.006 0.000 1.069 176 R CA -0.006 56.100 56.100 0.010 0.000 0.959 176 R CB 0.553 30.858 30.300 0.009 0.000 0.987 176 R HN 0.261 nan 8.270 nan 0.000 0.446 177 I N 2.411 122.982 120.570 0.002 0.000 2.619 177 I HA 0.110 4.280 4.170 -0.000 0.000 0.292 177 I C -1.011 175.102 176.117 -0.006 0.000 1.100 177 I CA -0.815 60.484 61.300 -0.002 0.000 1.043 177 I CB 2.217 40.218 38.000 0.002 0.000 1.239 177 I HN 0.305 nan 8.210 nan 0.000 0.420 178 V N 8.081 127.988 119.914 -0.011 0.000 2.313 178 V HA 0.373 4.493 4.120 -0.000 0.000 0.252 178 V C 0.142 176.230 176.094 -0.010 0.000 1.112 178 V CA -0.008 62.283 62.300 -0.014 0.000 0.984 178 V CB -0.507 31.303 31.823 -0.022 0.000 1.157 178 V HN 0.898 nan 8.190 nan 0.000 0.493 179 E N 6.177 126.373 120.200 -0.007 0.000 4.126 179 E HA 0.377 4.727 4.350 -0.000 0.000 0.314 179 E C 0.486 177.083 176.600 -0.005 0.000 1.438 179 E CA -0.705 55.692 56.400 -0.005 0.000 1.682 179 E CB 0.115 29.813 29.700 -0.002 0.000 1.454 179 E HN 0.455 nan 8.360 nan 0.000 0.810 180 R N 0.978 121.477 120.500 -0.003 0.000 2.697 180 R HA -0.016 4.324 4.340 -0.000 0.000 0.265 180 R C -0.299 175.999 176.300 -0.003 0.000 1.009 180 R CA 0.260 56.358 56.100 -0.003 0.000 1.099 180 R CB 0.198 30.497 30.300 -0.001 0.000 0.965 180 R HN 0.691 nan 8.270 nan 0.000 0.428 181 K N 2.728 123.126 120.400 -0.003 0.000 2.268 181 K HA 0.247 4.567 4.320 -0.000 0.000 0.276 181 K C -0.610 175.989 176.600 -0.001 0.000 1.080 181 K CA -0.734 55.551 56.287 -0.003 0.000 0.910 181 K CB 0.926 33.423 32.500 -0.004 0.000 1.163 181 K HN 0.100 nan 8.250 nan 0.000 0.465 182 K N 3.939 124.339 120.400 -0.001 0.000 2.448 182 K HA 0.065 4.385 4.320 -0.000 0.000 0.278 182 K C -2.103 174.497 176.600 0.001 0.000 1.009 182 K CA -1.172 55.115 56.287 0.000 0.000 0.995 182 K CB 0.059 32.559 32.500 0.001 0.000 0.917 182 K HN 0.520 nan 8.250 nan 0.000 0.481 183 P HA 0.054 nan 4.420 nan 0.000 0.271 183 P C 0.499 177.799 177.300 0.001 0.000 1.216 183 P CA 0.178 63.278 63.100 0.000 0.000 0.776 183 P CB 1.299 32.999 31.700 -0.000 0.000 0.881 184 G N 1.612 110.413 108.800 0.002 0.000 2.279 184 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.223 184 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.223 184 G C -0.256 174.649 174.900 0.007 0.000 1.015 184 G CA -0.316 44.786 45.100 0.003 0.000 0.621 184 G HN 0.465 nan 8.290 nan 0.000 0.506 185 L N 0.194 121.421 121.223 0.007 0.000 2.330 185 L HA 0.713 5.053 4.340 -0.000 0.000 0.271 185 L C 1.231 178.105 176.870 0.007 0.000 1.013 185 L CA -0.602 54.244 54.840 0.009 0.000 0.816 185 L CB 1.305 43.369 42.059 0.009 0.000 1.287 185 L HN 0.065 nan 8.230 nan 0.000 0.435 186 K N 1.334 121.739 120.400 0.007 0.000 1.992 186 K HA 0.022 4.341 4.320 -0.000 0.000 0.210 186 K C 0.345 176.945 176.600 0.001 0.000 1.036 186 K CA 1.344 57.634 56.287 0.004 0.000 0.946 186 K CB -0.008 32.495 32.500 0.004 0.000 0.742 186 K HN 0.273 nan 8.250 nan 0.000 0.442 187 K N 0.327 120.727 120.400 -0.000 0.000 3.000 187 K HA 0.397 4.717 4.320 -0.000 0.000 0.239 187 K C -0.159 176.439 176.600 -0.002 0.000 1.269 187 K CA 0.463 56.748 56.287 -0.003 0.000 1.220 187 K CB 0.691 33.187 32.500 -0.006 0.000 1.645 187 K HN 0.357 nan 8.250 nan 0.000 0.423 188 A N 0.328 123.147 122.820 -0.001 0.000 1.282 188 A HA -0.369 3.951 4.320 -0.000 0.000 0.226 188 A C 1.644 179.229 177.584 0.002 0.000 0.465 188 A CA 1.850 53.887 52.037 -0.001 0.000 1.095 188 A CB -0.960 18.039 19.000 -0.003 0.000 1.470 188 A HN 0.452 nan 8.150 nan 0.000 0.723 189 R N 0.237 120.738 120.500 0.002 0.000 2.206 189 R HA 0.178 4.518 4.340 -0.000 0.000 0.198 189 R C 0.881 177.185 176.300 0.008 0.000 0.986 189 R CA 0.616 56.719 56.100 0.004 0.000 1.029 189 R CB -0.245 30.057 30.300 0.003 0.000 0.966 189 R HN 0.695 nan 8.270 nan 0.000 0.487 190 K N 2.500 122.904 120.400 0.007 0.000 2.361 190 K HA 0.151 4.471 4.320 -0.000 0.000 0.283 190 K C -0.640 175.971 176.600 0.017 0.000 1.078 190 K CA -0.009 56.284 56.287 0.010 0.000 1.041 190 K CB 0.387 32.890 32.500 0.005 0.000 0.932 190 K HN 0.028 nan 8.250 nan 0.000 0.462 191 A N 6.121 128.956 122.820 0.026 0.000 2.363 191 A HA 0.347 4.667 4.320 -0.000 0.000 0.270 191 A C -2.241 175.374 177.584 0.052 0.000 1.121 191 A CA -1.392 50.669 52.037 0.040 0.000 0.800 191 A CB 0.122 19.153 19.000 0.053 0.000 1.052 191 A HN 0.554 nan 8.150 nan 0.000 0.493 192 P HA 0.190 nan 4.420 nan 0.000 0.271 192 P C -0.612 176.758 177.300 0.117 0.000 1.226 192 P CA -0.006 63.134 63.100 0.066 0.000 0.765 192 P CB 0.582 32.316 31.700 0.057 0.000 0.835 193 Q N 3.667 123.516 119.800 0.082 0.000 2.304 193 Q HA 0.357 4.697 4.340 -0.000 0.000 0.260 193 Q C -0.457 175.609 176.000 0.109 0.000 0.965 193 Q CA -0.496 55.345 55.803 0.064 0.000 0.898 193 Q CB 0.188 28.903 28.738 -0.039 0.000 1.196 193 Q HN 0.425 nan 8.270 nan 0.000 0.402 194 F N -0.217 119.731 119.950 -0.003 0.000 2.410 194 F HA 0.597 5.124 4.527 -0.000 0.000 0.324 194 F C 0.086 175.884 175.800 -0.003 0.000 1.093 194 F CA -1.345 56.653 58.000 -0.003 0.000 1.028 194 F CB 0.611 39.609 39.000 -0.003 0.000 1.309 194 F HN 0.574 nan 8.300 nan 0.000 0.499 195 S N 0.155 115.923 115.700 0.113 0.000 2.531 195 S HA 0.308 4.778 4.470 -0.000 0.000 0.279 195 S C -0.537 174.032 174.600 -0.051 0.000 1.305 195 S CA -1.027 57.174 58.200 0.002 0.000 1.058 195 S CB 0.411 63.647 63.200 0.060 0.000 0.899 195 S HN 0.774 nan 8.310 nan 0.000 0.493 196 K N 2.661 122.987 120.400 -0.124 0.000 2.102 196 K HA 0.443 4.763 4.320 -0.000 0.000 0.244 196 K C 0.101 176.690 176.600 -0.018 0.000 1.021 196 K CA -0.907 55.314 56.287 -0.111 0.000 0.913 196 K CB 0.539 32.959 32.500 -0.134 0.000 1.062 196 K HN 0.580 nan 8.250 nan 0.000 0.485 197 R N 0.000 120.499 120.500 -0.001 0.000 2.786 197 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 197 R CA 0.000 56.110 56.100 0.017 0.000 0.921 197 R CB 0.000 30.316 30.300 0.027 0.000 0.687 197 R HN 0.000 nan 8.270 nan 0.000 0.535