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 2cc3_1_A DATA FIRST_RESID 88 DATA SEQUENCE GPHMTQEEAV VNASLWEYVR LRESYDADTA QYAYDLVSNF SAPMVRQNYQ DATA SEQUENCE QFFNYPNPTS PQVILGKHGR LEVEHIASND VTPGVQQIRY KRTLIVDGKM DATA SEQUENCE PMASTWTATV RYEKVTSLPG RLRLTNPGGL VVTSYQTSED TVSN 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 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.768 3.960 -0.321 0.000 0.244 88 G C 0.000 174.576 174.900 -0.540 0.000 0.946 88 G CA 0.000 44.945 45.100 -0.258 0.000 0.502 89 P HA 0.305 nan 4.420 nan 0.000 0.276 89 P C -0.434 176.661 177.300 -0.341 0.000 1.253 89 P CA -0.071 62.850 63.100 -0.297 0.000 0.766 89 P CB 0.294 31.920 31.700 -0.125 0.000 0.845 90 H N 3.538 122.610 119.070 0.004 0.000 2.463 90 H HA 0.583 4.946 4.556 -0.321 0.000 0.332 90 H C 0.358 175.689 175.328 0.006 0.000 1.127 90 H CA -0.601 55.449 56.048 0.005 0.000 1.238 90 H CB 1.780 31.545 29.762 0.005 0.000 1.478 90 H HN 0.427 nan 8.280 nan 0.000 0.499 91 M N -0.119 119.553 119.600 0.120 0.000 2.484 91 M HA 0.365 4.653 4.480 -0.321 0.000 0.289 91 M C -0.301 176.036 176.300 0.063 0.000 1.206 91 M CA -1.074 54.272 55.300 0.077 0.000 0.892 91 M CB 2.426 35.053 32.600 0.045 0.000 1.712 91 M HN 0.514 nan 8.290 nan 0.000 0.462 92 T N -1.122 113.462 114.554 0.049 0.000 2.903 92 T HA 0.079 4.236 4.350 -0.321 0.000 0.314 92 T C 0.723 175.441 174.700 0.031 0.000 1.078 92 T CA 0.074 62.195 62.100 0.036 0.000 1.114 92 T CB 1.216 70.102 68.868 0.031 0.000 0.987 92 T HN 0.956 nan 8.240 nan 0.000 0.548 93 Q N 0.140 119.955 119.800 0.025 0.000 2.170 93 Q HA -0.170 3.978 4.340 -0.321 0.000 0.203 93 Q C 2.130 178.142 176.000 0.020 0.000 0.976 93 Q CA 1.796 57.611 55.803 0.021 0.000 0.858 93 Q CB -0.134 28.615 28.738 0.018 0.000 0.907 93 Q HN 0.920 nan 8.270 nan 0.000 0.433 94 E N 1.205 121.419 120.200 0.024 0.000 2.058 94 E HA -0.272 3.886 4.350 -0.321 0.000 0.194 94 E C 1.690 178.307 176.600 0.027 0.000 0.997 94 E CA 2.001 58.417 56.400 0.027 0.000 0.801 94 E CB -0.287 29.434 29.700 0.035 0.000 0.746 94 E HN 0.525 nan 8.360 nan 0.000 0.450 95 E N -0.157 120.063 120.200 0.032 0.000 2.106 95 E HA -0.191 3.967 4.350 -0.321 0.000 0.192 95 E C 1.942 178.551 176.600 0.015 0.000 0.984 95 E CA 1.127 57.546 56.400 0.032 0.000 0.806 95 E CB -0.290 29.435 29.700 0.042 0.000 0.750 95 E HN 0.326 nan 8.360 nan 0.000 0.458 96 A N 1.030 123.858 122.820 0.014 0.000 1.873 96 A HA -0.102 4.025 4.320 -0.321 0.000 0.215 96 A C 2.461 180.044 177.584 -0.001 0.000 1.186 96 A CA 1.469 53.509 52.037 0.004 0.000 0.616 96 A CB -0.754 18.250 19.000 0.007 0.000 0.823 96 A HN 0.213 nan 8.150 nan 0.000 0.442 97 V N -0.170 119.746 119.914 0.003 0.000 2.332 97 V HA -0.261 3.666 4.120 -0.321 0.000 0.248 97 V C 2.572 178.655 176.094 -0.020 0.000 1.055 97 V CA 2.006 64.307 62.300 0.003 0.000 1.038 97 V CB -1.000 30.829 31.823 0.010 0.000 0.651 97 V HN 0.368 nan 8.190 nan 0.000 0.450 98 V N 0.856 120.741 119.914 -0.047 0.000 2.231 98 V HA -0.318 3.609 4.120 -0.321 0.000 0.248 98 V C 2.365 178.387 176.094 -0.120 0.000 1.054 98 V CA 2.540 64.755 62.300 -0.142 0.000 1.015 98 V CB -0.917 30.810 31.823 -0.160 0.000 0.638 98 V HN 0.583 nan 8.190 nan 0.000 0.444 99 N N 0.331 119.001 118.700 -0.051 0.000 2.120 99 N HA -0.101 4.446 4.740 -0.321 0.000 0.188 99 N C 1.844 177.365 175.510 0.019 0.000 1.024 99 N CA 1.668 54.710 53.050 -0.013 0.000 0.852 99 N CB -0.635 37.846 38.487 -0.011 0.000 1.003 99 N HN 0.510 nan 8.380 nan 0.000 0.424 100 A N 0.571 123.397 122.820 0.010 0.000 1.877 100 A HA -0.081 4.047 4.320 -0.321 0.000 0.216 100 A C 2.437 180.047 177.584 0.044 0.000 1.186 100 A CA 1.830 53.895 52.037 0.047 0.000 0.620 100 A CB -0.659 18.359 19.000 0.029 0.000 0.822 100 A HN 0.296 nan 8.150 nan 0.000 0.443 101 S N -0.123 115.581 115.700 0.006 0.000 2.387 101 S HA -0.002 4.275 4.470 -0.321 0.000 0.226 101 S C 1.779 176.297 174.600 -0.137 0.000 1.026 101 S CA 1.234 59.425 58.200 -0.016 0.000 0.972 101 S CB -0.381 62.886 63.200 0.112 0.000 0.814 101 S HN 0.475 nan 8.310 nan 0.000 0.477 102 L N 0.315 121.484 121.223 -0.090 0.000 2.109 102 L HA -0.032 4.115 4.340 -0.321 0.000 0.207 102 L C 2.378 179.271 176.870 0.039 0.000 1.086 102 L CA 1.036 55.834 54.840 -0.071 0.000 0.760 102 L CB -0.368 41.646 42.059 -0.075 0.000 0.910 102 L HN 0.536 nan 8.230 nan 0.000 0.437 103 W N 1.564 122.809 121.300 -0.091 0.000 2.381 103 W HA -0.199 4.268 4.660 -0.320 0.000 0.301 103 W C 2.199 178.633 176.519 -0.142 0.000 1.205 103 W CA 1.682 58.977 57.345 -0.083 0.000 1.285 103 W CB 0.043 29.428 29.460 -0.125 0.000 1.133 103 W HN 0.279 nan 8.180 nan 0.000 0.521 104 E N -0.157 119.814 120.200 -0.381 0.000 2.085 104 E HA -0.334 3.824 4.350 -0.321 0.000 0.194 104 E C 2.079 178.293 176.600 -0.644 0.000 0.994 104 E CA 1.654 57.735 56.400 -0.531 0.000 0.801 104 E CB -0.975 28.546 29.700 -0.297 0.000 0.743 104 E HN 0.342 nan 8.360 nan 0.000 0.453 105 Y N 1.085 120.947 120.300 -0.730 0.000 2.053 105 Y HA -0.313 4.047 4.550 -0.317 0.000 0.277 105 Y C 2.258 177.752 175.900 -0.677 0.000 1.159 105 Y CA 2.105 59.737 58.100 -0.780 0.000 1.125 105 Y CB -0.551 37.496 38.460 -0.688 0.000 0.969 105 Y HN -0.099 nan 8.280 nan 0.000 0.492 106 V N 1.109 120.777 119.914 -0.410 0.000 2.252 106 V HA -0.389 3.538 4.120 -0.321 0.000 0.249 106 V C 2.548 178.128 176.094 -0.856 0.000 1.056 106 V CA 2.466 64.449 62.300 -0.527 0.000 1.022 106 V CB -0.879 30.722 31.823 -0.370 0.000 0.641 106 V HN 0.411 nan 8.190 nan 0.000 0.445 107 R N -0.273 119.532 120.500 -1.158 0.000 2.083 107 R HA -0.159 3.989 4.340 -0.321 0.000 0.237 107 R C 2.334 178.241 176.300 -0.655 0.000 1.137 107 R CA 1.853 57.337 56.100 -1.027 0.000 0.951 107 R CB -0.350 29.253 30.300 -1.162 0.000 0.851 107 R HN 0.465 nan 8.270 nan 0.000 0.434 108 L N 0.076 120.899 121.223 -0.666 0.000 2.083 108 L HA -0.142 4.006 4.340 -0.321 0.000 0.209 108 L C 2.875 179.394 176.870 -0.585 0.000 1.083 108 L CA 1.452 55.949 54.840 -0.572 0.000 0.752 108 L CB -0.341 41.334 42.059 -0.640 0.000 0.899 108 L HN 0.265 nan 8.230 nan 0.000 0.433 109 R N -0.291 119.751 120.500 -0.764 0.000 2.119 109 R HA -0.089 4.058 4.340 -0.321 0.000 0.222 109 R C 1.772 177.885 176.300 -0.313 0.000 1.088 109 R CA 0.959 56.631 56.100 -0.713 0.000 0.984 109 R CB 0.244 29.866 30.300 -1.130 0.000 0.884 109 R HN 0.232 nan 8.270 nan 0.000 0.447 110 E N -0.060 119.928 120.200 -0.353 0.000 2.431 110 E HA 0.138 4.296 4.350 -0.321 0.000 0.200 110 E C 0.120 176.650 176.600 -0.117 0.000 0.995 110 E CA 0.080 56.336 56.400 -0.240 0.000 0.915 110 E CB 0.677 30.123 29.700 -0.425 0.000 0.930 110 E HN 0.063 nan 8.360 nan 0.000 0.496 111 S N 0.386 116.006 115.700 -0.133 0.000 2.614 111 S HA 0.307 4.584 4.470 -0.321 0.000 0.265 111 S C -0.817 173.874 174.600 0.151 0.000 1.303 111 S CA -0.204 57.985 58.200 -0.018 0.000 1.000 111 S CB 0.540 63.684 63.200 -0.093 0.000 0.935 111 S HN 0.212 nan 8.310 nan 0.000 0.551 112 Y N 1.134 121.465 120.300 0.052 0.000 2.441 112 Y HA 0.482 4.829 4.550 -0.339 0.000 0.334 112 Y C -1.551 174.399 175.900 0.084 0.000 1.061 112 Y CA -0.889 57.276 58.100 0.109 0.000 1.032 112 Y CB 1.722 40.263 38.460 0.134 0.000 1.266 112 Y HN 0.684 nan 8.280 nan 0.000 0.441 113 D N 3.838 123.758 120.400 -0.800 0.000 2.891 113 D HA 0.542 4.989 4.640 -0.321 0.000 0.224 113 D C 0.189 176.032 176.300 -0.761 0.000 1.321 113 D CA 0.266 53.883 54.000 -0.638 0.000 0.929 113 D CB 1.917 42.578 40.800 -0.232 0.000 1.551 113 D HN 0.725 nan 8.370 nan 0.000 0.574 114 A N 3.216 125.646 122.820 -0.650 0.000 1.986 114 A HA -0.224 3.904 4.320 -0.321 0.000 0.220 114 A C 1.593 179.110 177.584 -0.112 0.000 1.171 114 A CA 1.740 53.621 52.037 -0.260 0.000 0.640 114 A CB -0.339 18.653 19.000 -0.014 0.000 0.811 114 A HN 0.695 nan 8.150 nan 0.000 0.451 115 D N -0.759 119.578 120.400 -0.105 0.000 2.178 115 D HA -0.085 4.363 4.640 -0.321 0.000 0.202 115 D C 1.973 178.263 176.300 -0.016 0.000 0.974 115 D CA 1.913 55.887 54.000 -0.044 0.000 0.841 115 D CB -0.430 40.345 40.800 -0.042 0.000 0.953 115 D HN 0.657 nan 8.370 nan 0.000 0.478 116 T N -2.679 111.856 114.554 -0.033 0.000 3.069 116 T HA 0.474 4.632 4.350 -0.321 0.000 0.252 116 T C 1.826 176.571 174.700 0.075 0.000 1.053 116 T CA 0.383 62.519 62.100 0.061 0.000 0.964 116 T CB 0.450 69.355 68.868 0.062 0.000 1.005 116 T HN 0.017 nan 8.240 nan 0.000 0.532 117 A N 1.816 124.663 122.820 0.044 0.000 1.892 117 A HA -0.183 3.945 4.320 -0.321 0.000 0.218 117 A C 2.398 180.093 177.584 0.185 0.000 1.188 117 A CA 2.057 54.207 52.037 0.188 0.000 0.631 117 A CB -0.884 18.281 19.000 0.275 0.000 0.822 117 A HN 0.526 nan 8.150 nan 0.000 0.447 118 Q N -2.014 117.874 119.800 0.145 0.000 2.049 118 Q HA -0.139 4.009 4.340 -0.321 0.000 0.198 118 Q C 1.915 178.011 176.000 0.160 0.000 0.971 118 Q CA 1.872 57.757 55.803 0.137 0.000 0.833 118 Q CB -0.505 28.296 28.738 0.104 0.000 0.896 118 Q HN 0.734 nan 8.270 nan 0.000 0.434 119 Y N 0.192 120.516 120.300 0.040 0.000 2.081 119 Y HA -0.262 4.093 4.550 -0.325 0.000 0.280 119 Y C 1.935 177.830 175.900 -0.008 0.000 1.163 119 Y CA 2.013 60.122 58.100 0.015 0.000 1.135 119 Y CB -0.865 37.589 38.460 -0.011 0.000 0.970 119 Y HN 0.157 nan 8.280 nan 0.000 0.498 120 A N -0.513 122.114 122.820 -0.322 0.000 1.898 120 A HA -0.234 3.894 4.320 -0.321 0.000 0.216 120 A C 2.246 179.613 177.584 -0.363 0.000 1.181 120 A CA 1.569 53.317 52.037 -0.481 0.000 0.620 120 A CB -1.726 17.089 19.000 -0.309 0.000 0.819 120 A HN 0.744 nan 8.150 nan 0.000 0.442 121 Y N 1.286 121.403 120.300 -0.306 0.000 2.151 121 Y HA -0.278 4.080 4.550 -0.320 0.000 0.284 121 Y C 1.873 177.714 175.900 -0.097 0.000 1.166 121 Y CA 2.232 60.223 58.100 -0.181 0.000 1.163 121 Y CB -0.072 38.288 38.460 -0.167 0.000 0.974 121 Y HN 0.382 nan 8.280 nan 0.000 0.511 122 D N 0.115 120.526 120.400 0.018 0.000 2.103 122 D HA -0.173 4.274 4.640 -0.321 0.000 0.199 122 D C 2.388 178.614 176.300 -0.122 0.000 0.978 122 D CA 1.276 55.262 54.000 -0.023 0.000 0.829 122 D CB -0.444 40.399 40.800 0.072 0.000 0.981 122 D HN 0.396 nan 8.370 nan 0.000 0.464 123 L N 0.833 121.938 121.223 -0.197 0.000 2.017 123 L HA -0.158 3.990 4.340 -0.321 0.000 0.208 123 L C 2.617 179.445 176.870 -0.070 0.000 1.073 123 L CA 0.861 55.633 54.840 -0.113 0.000 0.745 123 L CB -0.361 41.549 42.059 -0.248 0.000 0.894 123 L HN -0.056 nan 8.230 nan 0.000 0.432 124 V N -0.565 119.106 119.914 -0.405 0.000 2.287 124 V HA -0.316 3.611 4.120 -0.321 0.000 0.248 124 V C 2.581 178.461 176.094 -0.357 0.000 1.053 124 V CA 2.169 64.078 62.300 -0.651 0.000 1.027 124 V CB -0.480 30.527 31.823 -1.359 0.000 0.646 124 V HN 0.426 nan 8.190 nan 0.000 0.447 125 S N 0.459 115.948 115.700 -0.351 0.000 2.370 125 S HA -0.198 4.080 4.470 -0.321 0.000 0.226 125 S C 1.823 176.383 174.600 -0.068 0.000 1.033 125 S CA 1.544 59.623 58.200 -0.201 0.000 1.011 125 S CB -0.474 62.553 63.200 -0.290 0.000 0.852 125 S HN 0.620 nan 8.310 nan 0.000 0.457 126 N N 0.619 119.291 118.700 -0.045 0.000 2.270 126 N HA 0.073 4.621 4.740 -0.321 0.000 0.181 126 N C 1.159 176.638 175.510 -0.051 0.000 1.016 126 N CA 0.758 53.778 53.050 -0.050 0.000 0.870 126 N CB -0.369 38.067 38.487 -0.085 0.000 0.979 126 N HN 0.379 nan 8.380 nan 0.000 0.431 127 F N 0.765 120.674 119.950 -0.068 0.000 2.661 127 F HA 0.097 4.431 4.527 -0.320 0.000 0.298 127 F C 0.691 176.448 175.800 -0.072 0.000 1.137 127 F CA 0.295 58.269 58.000 -0.045 0.000 1.454 127 F CB 0.350 39.381 39.000 0.051 0.000 1.103 127 F HN -0.248 nan 8.300 nan 0.000 0.577 128 S N 0.017 115.788 115.700 0.119 0.000 2.475 128 S HA 0.687 4.965 4.470 -0.321 0.000 0.298 128 S C 0.040 174.653 174.600 0.022 0.000 1.119 128 S CA -0.979 57.250 58.200 0.049 0.000 1.085 128 S CB 1.477 64.721 63.200 0.073 0.000 1.028 128 S HN 0.162 nan 8.310 nan 0.000 0.489 129 A N 3.859 126.687 122.820 0.013 0.000 2.406 129 A HA 0.429 4.556 4.320 -0.321 0.000 0.243 129 A C -1.418 176.182 177.584 0.028 0.000 1.082 129 A CA -1.131 50.915 52.037 0.015 0.000 0.786 129 A CB -0.589 18.419 19.000 0.012 0.000 1.029 129 A HN 0.556 nan 8.150 nan 0.000 0.495 130 P HA -0.272 nan 4.420 nan 0.000 0.222 130 P C 1.576 178.905 177.300 0.048 0.000 1.159 130 P CA 2.353 65.473 63.100 0.033 0.000 0.920 130 P CB -0.124 31.593 31.700 0.027 0.000 0.793 131 M N -2.031 117.599 119.600 0.051 0.000 2.156 131 M HA -0.085 4.203 4.480 -0.321 0.000 0.264 131 M C 2.090 178.442 176.300 0.087 0.000 1.067 131 M CA 1.456 56.794 55.300 0.064 0.000 1.131 131 M CB -1.218 31.417 32.600 0.059 0.000 1.368 131 M HN -0.189 nan 8.290 nan 0.000 0.416 132 V N 0.777 120.744 119.914 0.088 0.000 2.287 132 V HA -0.286 3.642 4.120 -0.321 0.000 0.248 132 V C 2.568 178.736 176.094 0.123 0.000 1.053 132 V CA 2.018 64.386 62.300 0.114 0.000 1.027 132 V CB -0.921 30.957 31.823 0.092 0.000 0.646 132 V HN 0.487 nan 8.190 nan 0.000 0.447 133 R N -0.407 120.148 120.500 0.091 0.000 2.091 133 R HA -0.236 3.912 4.340 -0.321 0.000 0.238 133 R C 2.391 178.764 176.300 0.122 0.000 1.136 133 R CA 2.087 58.242 56.100 0.092 0.000 0.959 133 R CB -0.144 30.184 30.300 0.047 0.000 0.856 133 R HN 0.623 nan 8.270 nan 0.000 0.437 134 Q N -0.436 119.426 119.800 0.103 0.000 2.083 134 Q HA -0.099 4.048 4.340 -0.321 0.000 0.198 134 Q C 1.979 178.052 176.000 0.123 0.000 0.969 134 Q CA 1.331 57.194 55.803 0.100 0.000 0.838 134 Q CB -0.230 28.556 28.738 0.079 0.000 0.900 134 Q HN 0.437 nan 8.270 nan 0.000 0.436 135 N N -0.016 118.768 118.700 0.141 0.000 2.061 135 N HA -0.243 4.305 4.740 -0.321 0.000 0.193 135 N C 1.844 177.491 175.510 0.228 0.000 1.030 135 N CA 1.379 54.530 53.050 0.169 0.000 0.856 135 N CB -0.097 38.492 38.487 0.169 0.000 1.023 135 N HN 0.265 nan 8.380 nan 0.000 0.424 136 Y N 1.553 121.913 120.300 0.100 0.000 2.145 136 Y HA -0.127 4.229 4.550 -0.323 0.000 0.286 136 Y C 2.490 178.505 175.900 0.191 0.000 1.145 136 Y CA 1.671 59.837 58.100 0.109 0.000 1.148 136 Y CB -0.498 37.920 38.460 -0.069 0.000 0.981 136 Y HN 0.174 nan 8.280 nan 0.000 0.507 137 Q N -0.463 119.315 119.800 -0.037 0.000 2.124 137 Q HA -0.228 3.919 4.340 -0.321 0.000 0.202 137 Q C 2.302 178.321 176.000 0.032 0.000 0.977 137 Q CA 1.432 57.221 55.803 -0.024 0.000 0.850 137 Q CB -0.203 28.599 28.738 0.106 0.000 0.901 137 Q HN 0.487 nan 8.270 nan 0.000 0.429 138 Q N -0.120 119.722 119.800 0.069 0.000 2.167 138 Q HA -0.135 4.013 4.340 -0.321 0.000 0.202 138 Q C 1.767 177.808 176.000 0.068 0.000 0.970 138 Q CA 0.981 56.825 55.803 0.068 0.000 0.855 138 Q CB -0.030 28.763 28.738 0.093 0.000 0.911 138 Q HN 0.349 nan 8.270 nan 0.000 0.438 139 F N -0.150 119.789 119.950 -0.019 0.000 2.098 139 F HA -0.145 4.190 4.527 -0.320 0.000 0.294 139 F C 1.912 177.667 175.800 -0.076 0.000 1.107 139 F CA 1.048 59.035 58.000 -0.021 0.000 1.234 139 F CB -0.714 38.306 39.000 0.034 0.000 1.002 139 F HN 0.035 nan 8.300 nan 0.000 0.472 140 F N 1.433 121.011 119.950 -0.620 0.000 2.146 140 F HA -0.059 4.275 4.527 -0.322 0.000 0.298 140 F C 1.200 176.642 175.800 -0.596 0.000 1.096 140 F CA 0.887 58.452 58.000 -0.724 0.000 1.275 140 F CB -0.633 37.980 39.000 -0.644 0.000 1.008 140 F HN -0.133 nan 8.300 nan 0.000 0.480 141 N N 0.064 118.579 118.700 -0.309 0.000 2.482 141 N HA -0.043 4.505 4.740 -0.321 0.000 0.260 141 N C -0.992 174.275 175.510 -0.404 0.000 1.236 141 N CA -0.084 52.740 53.050 -0.376 0.000 0.938 141 N CB 0.085 38.486 38.487 -0.144 0.000 1.128 141 N HN -0.001 nan 8.380 nan 0.000 0.448 142 Y N 0.821 120.993 120.300 -0.213 0.000 2.597 142 Y HA 0.098 4.450 4.550 -0.330 0.000 0.336 142 Y C -0.798 175.037 175.900 -0.108 0.000 1.216 142 Y CA -1.229 56.772 58.100 -0.165 0.000 1.463 142 Y CB -0.242 38.134 38.460 -0.140 0.000 1.303 142 Y HN 0.447 nan 8.280 nan 0.000 0.576 143 P HA 0.081 nan 4.420 nan 0.000 0.259 143 P C -0.535 176.770 177.300 0.009 0.000 1.530 143 P CA -0.294 62.844 63.100 0.063 0.000 1.022 143 P CB -0.002 31.713 31.700 0.024 0.000 1.514 144 N N 3.111 121.781 118.700 -0.050 0.000 2.418 144 N HA -0.027 4.520 4.740 -0.321 0.000 0.277 144 N C -1.060 174.392 175.510 -0.096 0.000 1.317 144 N CA -1.147 51.852 53.050 -0.085 0.000 0.922 144 N CB 0.447 38.836 38.487 -0.163 0.000 1.194 144 N HN 0.090 nan 8.380 nan 0.000 0.485 145 P HA -0.088 nan 4.420 nan 0.000 0.226 145 P C 0.454 177.722 177.300 -0.054 0.000 1.153 145 P CA 1.125 64.201 63.100 -0.040 0.000 0.777 145 P CB 0.046 31.737 31.700 -0.015 0.000 0.794 146 T N -5.060 109.463 114.554 -0.052 0.000 3.069 146 T HA 0.127 4.285 4.350 -0.321 0.000 0.252 146 T C 0.889 175.507 174.700 -0.137 0.000 1.053 146 T CA -0.283 61.807 62.100 -0.017 0.000 0.964 146 T CB -0.625 68.308 68.868 0.109 0.000 1.005 146 T HN -0.016 nan 8.240 nan 0.000 0.532 147 S N 3.156 118.629 115.700 -0.377 0.000 2.558 147 S HA 0.138 4.416 4.470 -0.321 0.000 0.288 147 S C -0.899 173.341 174.600 -0.600 0.000 1.318 147 S CA -1.138 56.610 58.200 -0.754 0.000 1.056 147 S CB 0.880 63.586 63.200 -0.824 0.000 0.853 147 S HN 0.155 nan 8.310 nan 0.000 0.505 148 P HA -0.180 nan 4.420 nan 0.000 0.218 148 P C 1.103 177.771 177.300 -1.055 0.000 1.148 148 P CA 1.361 64.001 63.100 -0.766 0.000 0.822 148 P CB 0.009 31.218 31.700 -0.817 0.000 0.784 149 Q N -0.331 118.829 119.800 -1.067 0.000 2.061 149 Q HA -0.093 4.054 4.340 -0.321 0.000 0.204 149 Q C 2.324 178.179 176.000 -0.241 0.000 0.984 149 Q CA 1.460 56.889 55.803 -0.623 0.000 0.846 149 Q CB -0.802 27.495 28.738 -0.734 0.000 0.902 149 Q HN 0.172 nan 8.270 nan 0.000 0.421 150 V N 0.958 120.731 119.914 -0.234 0.000 2.283 150 V HA -0.219 3.708 4.120 -0.321 0.000 0.243 150 V C 2.241 178.273 176.094 -0.103 0.000 1.039 150 V CA 1.217 63.470 62.300 -0.079 0.000 1.016 150 V CB -0.433 31.347 31.823 -0.071 0.000 0.650 150 V HN 0.293 nan 8.190 nan 0.000 0.449 151 I N -0.408 120.071 120.570 -0.152 0.000 2.202 151 I HA -0.150 3.828 4.170 -0.321 0.000 0.242 151 I C 2.127 178.205 176.117 -0.066 0.000 1.091 151 I CA 1.903 63.146 61.300 -0.096 0.000 1.368 151 I CB -0.845 37.105 38.000 -0.084 0.000 1.058 151 I HN 0.251 nan 8.210 nan 0.000 0.410 152 L N -1.428 119.734 121.223 -0.102 0.000 2.467 152 L HA 0.319 4.467 4.340 -0.321 0.000 0.213 152 L C 1.790 178.735 176.870 0.126 0.000 1.053 152 L CA 0.571 55.425 54.840 0.023 0.000 0.847 152 L CB -0.704 41.389 42.059 0.056 0.000 1.075 152 L HN 0.349 nan 8.230 nan 0.000 0.479 153 G N 1.640 110.504 108.800 0.106 0.000 2.660 153 G HA2 -0.397 3.371 3.960 -0.321 0.000 0.321 153 G HA3 -0.397 3.371 3.960 -0.321 0.000 0.321 153 G C 0.808 175.895 174.900 0.312 0.000 1.246 153 G CA 0.824 46.050 45.100 0.209 0.000 1.000 153 G HN 0.342 nan 8.290 nan 0.000 0.550 154 K N 0.516 121.070 120.400 0.257 0.000 2.393 154 K HA 0.156 4.284 4.320 -0.321 0.000 0.193 154 K C 1.451 178.182 176.600 0.217 0.000 1.026 154 K CA 0.582 57.001 56.287 0.220 0.000 1.064 154 K CB 0.409 33.027 32.500 0.197 0.000 0.833 154 K HN 0.689 nan 8.250 nan 0.000 0.521 155 H N 0.149 119.271 119.070 0.086 0.000 2.586 155 H HA 0.190 4.765 4.556 0.031 0.000 0.273 155 H C 0.463 175.839 175.328 0.079 0.000 0.997 155 H CA -0.143 55.944 56.048 0.066 0.000 1.177 155 H CB 1.127 30.918 29.762 0.049 0.000 1.471 155 H HN 0.165 nan 8.280 nan 0.000 0.538 156 G N 0.290 109.220 108.800 0.216 0.000 2.677 156 G HA2 0.598 4.366 3.960 -0.321 0.000 0.291 156 G HA3 0.598 4.366 3.960 -0.321 0.000 0.291 156 G C -1.259 173.779 174.900 0.230 0.000 1.435 156 G CA -0.764 44.447 45.100 0.186 0.000 0.826 156 G HN 0.063 nan 8.290 nan 0.000 0.491 157 R N -1.068 119.550 120.500 0.197 0.000 2.739 157 R HA 0.618 4.766 4.340 -0.321 0.000 0.271 157 R C -1.308 175.109 176.300 0.195 0.000 1.010 157 R CA -0.761 55.461 56.100 0.203 0.000 0.897 157 R CB 2.429 32.786 30.300 0.095 0.000 1.236 157 R HN 0.377 nan 8.270 nan 0.000 0.466 158 L N 1.545 122.894 121.223 0.210 0.000 2.333 158 L HA 0.500 4.648 4.340 -0.321 0.000 0.280 158 L C -0.523 176.417 176.870 0.118 0.000 1.004 158 L CA -0.471 54.468 54.840 0.166 0.000 0.820 158 L CB 1.995 44.162 42.059 0.180 0.000 1.247 158 L HN 0.495 nan 8.230 nan 0.000 0.416 159 E N 2.081 122.347 120.200 0.111 0.000 2.207 159 E HA 0.649 4.806 4.350 -0.321 0.000 0.270 159 E C -1.331 175.349 176.600 0.134 0.000 0.927 159 E CA -0.772 55.688 56.400 0.100 0.000 0.799 159 E CB 3.172 32.931 29.700 0.099 0.000 1.172 159 E HN 0.175 nan 8.360 nan 0.000 0.404 160 V N 2.438 122.437 119.914 0.141 0.000 2.531 160 V HA 0.244 4.172 4.120 -0.321 0.000 0.301 160 V C -0.803 175.526 176.094 0.391 0.000 1.034 160 V CA -0.624 61.820 62.300 0.240 0.000 0.865 160 V CB 1.846 33.684 31.823 0.025 0.000 0.995 160 V HN 0.647 nan 8.190 nan 0.000 0.424 161 E N 3.019 123.477 120.200 0.431 0.000 2.158 161 E HA 0.342 4.500 4.350 -0.321 0.000 0.271 161 E C -0.540 176.247 176.600 0.312 0.000 0.911 161 E CA -0.611 55.997 56.400 0.347 0.000 0.767 161 E CB 1.266 31.087 29.700 0.202 0.000 1.120 161 E HN 0.745 nan 8.360 nan 0.000 0.405 162 H N 3.847 122.798 119.070 -0.200 0.000 2.871 162 H HA 0.052 4.415 4.556 -0.322 0.000 0.355 162 H C 0.295 175.481 175.328 -0.238 0.000 1.092 162 H CA 0.874 56.490 56.048 -0.720 0.000 1.420 162 H CB 0.803 29.775 29.762 -1.317 0.000 1.400 162 H HN 0.622 nan 8.280 nan 0.000 0.604 163 I N 2.432 122.650 120.570 -0.587 0.000 3.570 163 I HA 0.260 4.238 4.170 -0.321 0.000 0.270 163 I C 0.301 176.096 176.117 -0.537 0.000 1.162 163 I CA 0.383 61.452 61.300 -0.385 0.000 1.413 163 I CB 0.547 38.446 38.000 -0.168 0.000 1.437 163 I HN 0.532 nan 8.210 nan 0.000 0.457 164 A N -0.062 122.358 122.820 -0.666 0.000 2.594 164 A HA 0.785 4.912 4.320 -0.321 0.000 0.295 164 A C -1.087 176.373 177.584 -0.208 0.000 1.071 164 A CA -0.320 51.501 52.037 -0.360 0.000 0.685 164 A CB 1.574 20.494 19.000 -0.134 0.000 1.285 164 A HN -0.011 nan 8.150 nan 0.000 0.405 165 S N 1.689 117.427 115.700 0.063 0.000 2.519 165 S HA 0.629 4.907 4.470 -0.321 0.000 0.309 165 S C -0.899 173.755 174.600 0.089 0.000 1.100 165 S CA -0.761 57.526 58.200 0.145 0.000 1.059 165 S CB 0.886 64.222 63.200 0.228 0.000 1.008 165 S HN 0.623 nan 8.310 nan 0.000 0.478 166 N N 2.399 121.148 118.700 0.082 0.000 2.410 166 N HA 0.279 4.827 4.740 -0.321 0.000 0.287 166 N C -1.890 173.667 175.510 0.077 0.000 1.044 166 N CA -0.609 52.480 53.050 0.064 0.000 0.881 166 N CB 1.790 40.302 38.487 0.042 0.000 1.405 166 N HN 0.500 nan 8.380 nan 0.000 0.490 167 D N 0.764 121.209 120.400 0.076 0.000 2.325 167 D HA 0.110 4.558 4.640 -0.321 0.000 0.251 167 D C 1.649 177.986 176.300 0.061 0.000 1.196 167 D CA -0.373 53.678 54.000 0.086 0.000 0.866 167 D CB 1.531 42.385 40.800 0.091 0.000 1.101 167 D HN 0.246 nan 8.370 nan 0.000 0.476 168 V N 0.754 120.702 119.914 0.058 0.000 2.492 168 V HA 0.111 4.038 4.120 -0.321 0.000 0.241 168 V C 0.962 177.071 176.094 0.025 0.000 1.041 168 V CA 0.783 63.105 62.300 0.036 0.000 1.057 168 V CB -0.710 31.132 31.823 0.031 0.000 0.711 168 V HN 0.629 nan 8.190 nan 0.000 0.468 169 T N -3.104 111.462 114.554 0.021 0.000 2.864 169 T HA 0.583 4.740 4.350 -0.321 0.000 0.299 169 T C -3.289 171.407 174.700 -0.007 0.000 1.166 169 T CA -1.945 60.157 62.100 0.003 0.000 1.007 169 T CB 1.577 70.438 68.868 -0.012 0.000 1.219 169 T HN 0.028 nan 8.240 nan 0.000 0.506 170 P HA 0.305 nan 4.420 nan 0.000 0.262 170 P C 1.125 178.331 177.300 -0.158 0.000 1.182 170 P CA 1.369 64.436 63.100 -0.054 0.000 0.761 170 P CB -0.041 31.631 31.700 -0.047 0.000 0.795 171 G N 1.381 109.987 108.800 -0.323 0.000 2.162 171 G HA2 -0.180 3.587 3.960 -0.321 0.000 0.260 171 G HA3 -0.180 3.587 3.960 -0.321 0.000 0.260 171 G C -0.105 174.533 174.900 -0.436 0.000 0.976 171 G CA -0.014 44.626 45.100 -0.767 0.000 0.655 171 G HN 0.544 nan 8.290 nan 0.000 0.533 172 V N 0.066 119.926 119.914 -0.091 0.000 2.577 172 V HA 0.731 4.659 4.120 -0.321 0.000 0.303 172 V C -0.096 176.088 176.094 0.149 0.000 1.042 172 V CA -0.675 61.656 62.300 0.052 0.000 0.872 172 V CB 1.899 33.729 31.823 0.012 0.000 0.998 172 V HN 0.426 nan 8.190 nan 0.000 0.423 173 Q N 2.612 122.525 119.800 0.189 0.000 2.372 173 Q HA 0.553 4.700 4.340 -0.321 0.000 0.273 173 Q C -1.351 174.728 176.000 0.132 0.000 1.078 173 Q CA -0.653 55.251 55.803 0.168 0.000 0.806 173 Q CB 2.795 31.651 28.738 0.195 0.000 1.332 173 Q HN 0.773 nan 8.270 nan 0.000 0.435 174 Q N 2.705 122.570 119.800 0.109 0.000 2.282 174 Q HA 0.558 4.706 4.340 -0.321 0.000 0.260 174 Q C -0.919 175.161 176.000 0.133 0.000 0.964 174 Q CA -0.461 55.404 55.803 0.104 0.000 0.880 174 Q CB 1.973 30.751 28.738 0.067 0.000 1.286 174 Q HN 0.553 nan 8.270 nan 0.000 0.445 175 I N 2.326 123.006 120.570 0.184 0.000 2.439 175 I HA 0.368 4.345 4.170 -0.321 0.000 0.285 175 I C -0.505 175.781 176.117 0.281 0.000 1.021 175 I CA -0.664 60.784 61.300 0.247 0.000 1.091 175 I CB 1.742 39.980 38.000 0.395 0.000 1.242 175 I HN 0.347 nan 8.210 nan 0.000 0.439 176 R N 6.267 126.834 120.500 0.113 0.000 2.308 176 R HA 0.538 4.686 4.340 -0.321 0.000 0.305 176 R C -1.520 174.852 176.300 0.121 0.000 1.053 176 R CA -0.133 56.006 56.100 0.065 0.000 0.957 176 R CB 0.701 30.977 30.300 -0.041 0.000 1.022 176 R HN 0.550 nan 8.270 nan 0.000 0.461 177 Y N -0.238 120.134 120.300 0.122 0.000 2.571 177 Y HA 0.456 4.812 4.550 -0.323 0.000 0.341 177 Y C -1.320 174.711 175.900 0.217 0.000 1.076 177 Y CA -1.424 56.778 58.100 0.170 0.000 1.029 177 Y CB 1.187 39.882 38.460 0.392 0.000 1.308 177 Y HN 0.406 nan 8.280 nan 0.000 0.461 178 K N 2.803 123.371 120.400 0.281 0.000 2.156 178 K HA 0.496 4.624 4.320 -0.321 0.000 0.271 178 K C -0.961 175.844 176.600 0.341 0.000 0.995 178 K CA -0.845 55.583 56.287 0.234 0.000 0.890 178 K CB 1.079 33.677 32.500 0.164 0.000 1.073 178 K HN 0.853 nan 8.250 nan 0.000 0.454 179 R N 2.767 123.464 120.500 0.329 0.000 2.480 179 R HA 0.301 4.449 4.340 -0.321 0.000 0.306 179 R C -1.372 175.074 176.300 0.244 0.000 0.958 179 R CA -0.430 55.851 56.100 0.301 0.000 0.861 179 R CB 1.894 32.353 30.300 0.264 0.000 1.171 179 R HN 0.729 nan 8.270 nan 0.000 0.445 180 T N 4.974 119.642 114.554 0.190 0.000 2.786 180 T HA 0.264 4.422 4.350 -0.321 0.000 0.283 180 T C -0.525 174.261 174.700 0.144 0.000 0.992 180 T CA -0.586 61.606 62.100 0.155 0.000 0.954 180 T CB 1.310 70.255 68.868 0.129 0.000 0.934 180 T HN 0.374 nan 8.240 nan 0.000 0.440 181 L N 5.198 126.505 121.223 0.140 0.000 2.265 181 L HA 0.588 4.736 4.340 -0.321 0.000 0.288 181 L C -0.968 175.966 176.870 0.108 0.000 1.058 181 L CA -0.208 54.710 54.840 0.130 0.000 0.809 181 L CB 0.052 42.189 42.059 0.131 0.000 1.179 181 L HN 0.628 nan 8.230 nan 0.000 0.429 182 I N 7.069 127.703 120.570 0.106 0.000 2.390 182 I HA 0.373 4.350 4.170 -0.321 0.000 0.283 182 I C -0.382 175.789 176.117 0.091 0.000 1.016 182 I CA -0.753 60.600 61.300 0.088 0.000 1.151 182 I CB 1.338 39.384 38.000 0.077 0.000 1.293 182 I HN 0.485 nan 8.210 nan 0.000 0.458 183 V N 1.306 121.270 119.914 0.083 0.000 3.019 183 V HA 0.555 4.483 4.120 -0.321 0.000 0.317 183 V C -0.185 175.952 176.094 0.072 0.000 1.094 183 V CA -1.008 61.345 62.300 0.088 0.000 1.000 183 V CB 1.878 33.754 31.823 0.089 0.000 1.060 183 V HN 0.394 nan 8.190 nan 0.000 0.443 184 D N 1.450 121.898 120.400 0.080 0.000 2.458 184 D HA 0.390 4.838 4.640 -0.321 0.000 0.243 184 D C 1.331 177.665 176.300 0.058 0.000 1.146 184 D CA 1.866 55.904 54.000 0.063 0.000 0.877 184 D CB 1.002 41.855 40.800 0.089 0.000 1.176 184 D HN 1.442 nan 8.370 nan 0.000 0.461 185 G N 2.087 110.913 108.800 0.043 0.000 2.189 185 G HA2 -0.326 3.442 3.960 -0.321 0.000 0.267 185 G HA3 -0.326 3.442 3.960 -0.321 0.000 0.267 185 G C 0.424 175.346 174.900 0.037 0.000 0.975 185 G CA 0.580 45.703 45.100 0.038 0.000 0.644 185 G HN 0.503 nan 8.290 nan 0.000 0.537 186 K N -0.203 120.222 120.400 0.041 0.000 2.328 186 K HA 0.656 4.784 4.320 -0.321 0.000 0.246 186 K C 0.721 177.345 176.600 0.041 0.000 0.955 186 K CA -1.175 55.137 56.287 0.041 0.000 0.817 186 K CB 0.914 33.442 32.500 0.047 0.000 1.208 186 K HN 0.037 nan 8.250 nan 0.000 0.432 187 M N 2.783 122.406 119.600 0.038 0.000 2.250 187 M HA 0.115 4.403 4.480 -0.321 0.000 0.325 187 M C -2.060 174.269 176.300 0.048 0.000 1.084 187 M CA -1.793 53.531 55.300 0.039 0.000 1.161 187 M CB -0.591 32.030 32.600 0.034 0.000 1.481 187 M HN 0.327 nan 8.290 nan 0.000 0.449 188 P HA 0.170 nan 4.420 nan 0.000 0.266 188 P C -0.980 176.359 177.300 0.065 0.000 1.215 188 P CA 0.289 63.426 63.100 0.062 0.000 0.763 188 P CB 0.130 31.867 31.700 0.061 0.000 0.806 189 M N 3.022 122.668 119.600 0.076 0.000 2.157 189 M HA 0.527 4.814 4.480 -0.321 0.000 0.354 189 M C 0.287 176.647 176.300 0.100 0.000 1.170 189 M CA -0.201 55.146 55.300 0.079 0.000 1.060 189 M CB 1.489 34.136 32.600 0.078 0.000 1.615 189 M HN 0.344 nan 8.290 nan 0.000 0.460 190 A N 2.430 125.305 122.820 0.093 0.000 2.380 190 A HA 0.959 5.087 4.320 -0.321 0.000 0.315 190 A C -0.671 176.978 177.584 0.107 0.000 1.101 190 A CA -0.579 51.527 52.037 0.114 0.000 0.771 190 A CB 1.307 20.365 19.000 0.097 0.000 1.287 190 A HN 0.792 nan 8.150 nan 0.000 0.436 191 S N -0.193 115.598 115.700 0.152 0.000 2.565 191 S HA 0.775 5.053 4.470 -0.321 0.000 0.269 191 S C -0.686 174.001 174.600 0.145 0.000 1.153 191 S CA -0.604 57.653 58.200 0.095 0.000 0.835 191 S CB 1.403 64.645 63.200 0.070 0.000 1.122 191 S HN 0.789 nan 8.310 nan 0.000 0.462 192 T N 1.767 116.309 114.554 -0.020 0.000 2.888 192 T HA 0.706 4.863 4.350 -0.321 0.000 0.284 192 T C -1.417 173.166 174.700 -0.195 0.000 1.017 192 T CA -0.283 61.804 62.100 -0.023 0.000 1.022 192 T CB 0.473 69.312 68.868 -0.048 0.000 1.013 192 T HN 0.650 nan 8.240 nan 0.000 0.465 193 W N 0.321 121.354 121.300 -0.444 0.000 3.031 193 W HA 0.548 5.016 4.660 -0.320 0.000 0.337 193 W C -0.599 175.669 176.519 -0.419 0.000 1.187 193 W CA -0.711 56.327 57.345 -0.512 0.000 1.166 193 W CB 1.516 30.443 29.460 -0.889 0.000 1.437 193 W HN 0.402 nan 8.180 nan 0.000 0.551 194 T N 2.037 116.619 114.554 0.046 0.000 2.815 194 T HA 0.656 4.814 4.350 -0.321 0.000 0.289 194 T C -0.362 174.446 174.700 0.181 0.000 1.000 194 T CA -0.489 61.665 62.100 0.091 0.000 0.958 194 T CB 0.908 69.796 68.868 0.033 0.000 0.944 194 T HN 0.514 nan 8.240 nan 0.000 0.442 195 A N 3.079 126.078 122.820 0.297 0.000 2.331 195 A HA 0.646 4.773 4.320 -0.321 0.000 0.283 195 A C 0.431 178.032 177.584 0.028 0.000 1.142 195 A CA -0.514 51.596 52.037 0.123 0.000 0.812 195 A CB 0.233 19.351 19.000 0.197 0.000 1.074 195 A HN 0.682 nan 8.150 nan 0.000 0.497 196 T N 2.324 116.816 114.554 -0.103 0.000 2.756 196 T HA 0.503 4.660 4.350 -0.321 0.000 0.290 196 T C -0.526 174.146 174.700 -0.046 0.000 0.985 196 T CA -0.225 61.851 62.100 -0.041 0.000 0.955 196 T CB 0.763 69.613 68.868 -0.030 0.000 0.930 196 T HN 0.418 nan 8.240 nan 0.000 0.451 197 V N 4.408 124.363 119.914 0.069 0.000 2.409 197 V HA 0.477 4.404 4.120 -0.321 0.000 0.290 197 V C 0.174 176.368 176.094 0.167 0.000 1.017 197 V CA -0.981 61.406 62.300 0.146 0.000 0.841 197 V CB 1.487 33.429 31.823 0.199 0.000 1.003 197 V HN 0.711 nan 8.190 nan 0.000 0.426 198 R N 4.147 124.718 120.500 0.118 0.000 2.368 198 R HA 0.649 4.797 4.340 -0.321 0.000 0.302 198 R C -1.381 174.981 176.300 0.103 0.000 1.002 198 R CA -0.394 55.745 56.100 0.065 0.000 0.929 198 R CB 1.359 31.660 30.300 0.002 0.000 1.073 198 R HN 0.790 nan 8.270 nan 0.000 0.464 199 Y N 0.181 120.469 120.300 -0.020 0.000 2.588 199 Y HA 0.449 4.807 4.550 -0.320 0.000 0.343 199 Y C -1.206 174.683 175.900 -0.018 0.000 1.065 199 Y CA -1.199 56.880 58.100 -0.034 0.000 1.038 199 Y CB 1.161 39.599 38.460 -0.037 0.000 1.297 199 Y HN 0.649 nan 8.280 nan 0.000 0.467 200 E N 1.406 121.643 120.200 0.062 0.000 2.339 200 E HA 0.547 4.705 4.350 -0.321 0.000 0.262 200 E C -1.650 175.030 176.600 0.134 0.000 0.934 200 E CA -1.399 55.009 56.400 0.013 0.000 0.802 200 E CB 2.499 32.192 29.700 -0.012 0.000 1.275 200 E HN 0.667 nan 8.360 nan 0.000 0.427 201 K N 1.133 121.585 120.400 0.088 0.000 2.213 201 K HA 0.269 4.397 4.320 -0.321 0.000 0.270 201 K C -0.538 176.079 176.600 0.028 0.000 1.002 201 K CA -0.672 55.661 56.287 0.076 0.000 0.868 201 K CB 1.734 34.279 32.500 0.076 0.000 1.093 201 K HN 0.464 nan 8.250 nan 0.000 0.454 202 V N 0.758 120.678 119.914 0.011 0.000 2.539 202 V HA 0.254 4.181 4.120 -0.321 0.000 0.292 202 V C 1.046 177.134 176.094 -0.010 0.000 1.045 202 V CA -0.368 61.928 62.300 -0.007 0.000 0.945 202 V CB 1.383 33.194 31.823 -0.021 0.000 0.993 202 V HN 0.926 nan 8.190 nan 0.000 0.464 203 T N 1.119 115.668 114.554 -0.009 0.000 2.915 203 T HA 0.022 4.179 4.350 -0.321 0.000 0.269 203 T C 0.860 175.550 174.700 -0.016 0.000 1.071 203 T CA 1.012 63.106 62.100 -0.009 0.000 1.132 203 T CB -0.440 68.424 68.868 -0.007 0.000 0.878 203 T HN 1.310 nan 8.240 nan 0.000 0.479 204 S N 0.271 115.958 115.700 -0.022 0.000 2.538 204 S HA 0.750 5.027 4.470 -0.321 0.000 0.288 204 S C -1.156 173.421 174.600 -0.038 0.000 1.108 204 S CA -1.053 57.132 58.200 -0.026 0.000 0.971 204 S CB 1.866 65.054 63.200 -0.020 0.000 1.041 204 S HN 0.318 nan 8.310 nan 0.000 0.483 205 L N 2.249 123.446 121.223 -0.044 0.000 2.434 205 L HA 0.594 4.741 4.340 -0.321 0.000 0.260 205 L C -2.362 174.479 176.870 -0.047 0.000 0.983 205 L CA -2.259 52.545 54.840 -0.059 0.000 0.820 205 L CB 2.494 44.503 42.059 -0.084 0.000 1.361 205 L HN 0.570 nan 8.230 nan 0.000 0.410 206 P HA 0.040 nan 4.420 nan 0.000 0.268 206 P C 0.703 177.980 177.300 -0.038 0.000 1.208 206 P CA -0.076 63.002 63.100 -0.036 0.000 0.777 206 P CB 0.677 32.357 31.700 -0.033 0.000 0.875 207 G N 2.941 111.724 108.800 -0.028 0.000 2.476 207 G HA2 -0.317 3.450 3.960 -0.321 0.000 0.218 207 G HA3 -0.317 3.450 3.960 -0.321 0.000 0.218 207 G C 1.429 176.312 174.900 -0.027 0.000 1.164 207 G CA 0.962 46.047 45.100 -0.025 0.000 0.768 207 G HN 0.719 nan 8.290 nan 0.000 0.560 208 R N -0.313 120.173 120.500 -0.023 0.000 2.170 208 R HA 0.016 4.163 4.340 -0.321 0.000 0.242 208 R C 2.151 178.430 176.300 -0.035 0.000 1.145 208 R CA 1.396 57.484 56.100 -0.019 0.000 0.984 208 R CB -0.487 29.806 30.300 -0.012 0.000 0.869 208 R HN 0.368 nan 8.270 nan 0.000 0.455 209 L N 0.413 121.600 121.223 -0.061 0.000 2.168 209 L HA 0.126 4.273 4.340 -0.321 0.000 0.203 209 L C 2.606 179.402 176.870 -0.123 0.000 1.078 209 L CA 1.106 55.879 54.840 -0.111 0.000 0.780 209 L CB -0.569 41.408 42.059 -0.136 0.000 0.939 209 L HN 0.026 nan 8.230 nan 0.000 0.451 210 R N 0.277 120.724 120.500 -0.088 0.000 2.119 210 R HA -0.214 3.933 4.340 -0.321 0.000 0.246 210 R C 2.133 178.402 176.300 -0.052 0.000 1.146 210 R CA 1.611 57.667 56.100 -0.072 0.000 0.962 210 R CB -1.096 29.176 30.300 -0.047 0.000 0.863 210 R HN 0.236 nan 8.270 nan 0.000 0.442 211 L N 0.084 121.286 121.223 -0.035 0.000 2.189 211 L HA -0.141 4.007 4.340 -0.321 0.000 0.214 211 L C 1.593 178.465 176.870 0.003 0.000 1.097 211 L CA 2.486 57.319 54.840 -0.012 0.000 0.764 211 L CB -0.427 41.630 42.059 -0.004 0.000 0.900 211 L HN 0.569 nan 8.230 nan 0.000 0.436 212 T N -5.508 109.039 114.554 -0.011 0.000 3.003 212 T HA 0.203 4.361 4.350 -0.321 0.000 0.261 212 T C 0.681 175.404 174.700 0.039 0.000 1.003 212 T CA 0.072 62.196 62.100 0.040 0.000 0.917 212 T CB -0.165 68.742 68.868 0.065 0.000 1.084 212 T HN 0.214 nan 8.240 nan 0.000 0.522 213 N N 1.862 120.511 118.700 -0.086 0.000 2.711 213 N HA 0.329 4.876 4.740 -0.321 0.000 0.263 213 N C -2.266 173.190 175.510 -0.090 0.000 1.667 213 N CA -2.099 50.856 53.050 -0.160 0.000 0.785 213 N CB 1.488 39.608 38.487 -0.612 0.000 1.231 213 N HN -0.045 nan 8.380 nan 0.000 0.503 214 P HA -0.056 nan 4.420 nan 0.000 0.217 214 P C 1.126 178.417 177.300 -0.015 0.000 1.148 214 P CA 1.126 64.217 63.100 -0.015 0.000 0.828 214 P CB 0.132 31.836 31.700 0.007 0.000 0.783 215 G N -1.344 107.453 108.800 -0.005 0.000 2.985 215 G HA2 0.249 4.017 3.960 -0.321 0.000 0.209 215 G HA3 0.249 4.017 3.960 -0.321 0.000 0.209 215 G C 1.063 175.959 174.900 -0.006 0.000 1.165 215 G CA 0.410 45.511 45.100 0.002 0.000 0.776 215 G HN 0.463 nan 8.290 nan 0.000 0.541 216 G N -0.042 108.732 108.800 -0.043 0.000 2.198 216 G HA2 -0.253 3.514 3.960 -0.321 0.000 0.257 216 G HA3 -0.253 3.514 3.960 -0.321 0.000 0.257 216 G C 0.283 175.165 174.900 -0.031 0.000 1.042 216 G CA 0.001 45.067 45.100 -0.058 0.000 0.791 216 G HN 0.443 nan 8.290 nan 0.000 0.502 217 L N 0.101 121.314 121.223 -0.016 0.000 2.367 217 L HA 0.490 4.638 4.340 -0.321 0.000 0.275 217 L C 0.487 177.384 176.870 0.044 0.000 1.129 217 L CA -0.450 54.426 54.840 0.060 0.000 0.839 217 L CB 1.285 43.395 42.059 0.085 0.000 1.133 217 L HN -0.008 nan 8.230 nan 0.000 0.453 218 V N 3.975 123.931 119.914 0.070 0.000 2.656 218 V HA 0.316 4.243 4.120 -0.321 0.000 0.307 218 V C 0.019 176.134 176.094 0.036 0.000 1.051 218 V CA -0.787 61.535 62.300 0.037 0.000 0.893 218 V CB 2.253 34.077 31.823 0.002 0.000 0.999 218 V HN 0.389 nan 8.190 nan 0.000 0.426 219 V N 3.955 123.828 119.914 -0.068 0.000 2.408 219 V HA 0.209 4.136 4.120 -0.321 0.000 0.267 219 V C 1.373 177.438 176.094 -0.048 0.000 1.047 219 V CA 0.560 62.774 62.300 -0.143 0.000 0.937 219 V CB 0.896 32.386 31.823 -0.555 0.000 0.999 219 V HN 1.128 nan 8.190 nan 0.000 0.472 220 T N 0.204 114.759 114.554 0.002 0.000 3.037 220 T HA 0.146 4.304 4.350 -0.321 0.000 0.252 220 T C 0.755 175.478 174.700 0.038 0.000 1.073 220 T CA 0.432 62.542 62.100 0.016 0.000 1.091 220 T CB 0.422 69.292 68.868 0.003 0.000 0.935 220 T HN 0.557 nan 8.240 nan 0.000 0.488 221 S N -0.268 115.466 115.700 0.057 0.000 2.540 221 S HA 0.636 4.913 4.470 -0.321 0.000 0.275 221 S C -2.329 172.373 174.600 0.170 0.000 1.123 221 S CA -0.821 57.435 58.200 0.093 0.000 0.907 221 S CB 1.753 64.987 63.200 0.057 0.000 1.081 221 S HN 0.417 nan 8.310 nan 0.000 0.476 222 Y N 2.692 123.017 120.300 0.041 0.000 2.358 222 Y HA 0.578 4.935 4.550 -0.321 0.000 0.324 222 Y C -1.452 174.498 175.900 0.083 0.000 1.123 222 Y CA -0.278 57.864 58.100 0.069 0.000 1.067 222 Y CB 1.496 40.020 38.460 0.107 0.000 1.230 222 Y HN 0.709 nan 8.280 nan 0.000 0.429 223 Q N 2.633 122.212 119.800 -0.369 0.000 2.389 223 Q HA 0.661 4.809 4.340 -0.321 0.000 0.277 223 Q C -1.204 174.573 176.000 -0.371 0.000 1.082 223 Q CA -0.904 54.757 55.803 -0.237 0.000 0.810 223 Q CB 2.659 31.353 28.738 -0.073 0.000 1.374 223 Q HN 0.625 nan 8.270 nan 0.000 0.422 224 T N 0.196 114.676 114.554 -0.124 0.000 2.900 224 T HA 0.819 4.977 4.350 -0.321 0.000 0.295 224 T C -1.446 173.396 174.700 0.237 0.000 1.044 224 T CA -0.550 61.591 62.100 0.067 0.000 0.995 224 T CB 0.876 69.844 68.868 0.166 0.000 1.072 224 T HN 0.601 nan 8.240 nan 0.000 0.473 225 S N 2.894 118.741 115.700 0.245 0.000 2.594 225 S HA 0.527 4.804 4.470 -0.321 0.000 0.296 225 S C -0.649 173.860 174.600 -0.152 0.000 1.124 225 S CA -0.961 57.274 58.200 0.058 0.000 1.011 225 S CB 1.584 64.772 63.200 -0.020 0.000 1.016 225 S HN 0.849 nan 8.310 nan 0.000 0.485 226 E N 1.576 121.348 120.200 -0.715 0.000 2.338 226 E HA 0.130 4.287 4.350 -0.321 0.000 0.272 226 E C -0.773 175.447 176.600 -0.633 0.000 1.029 226 E CA -0.546 55.055 56.400 -1.331 0.000 0.872 226 E CB 0.464 29.039 29.700 -1.876 0.000 1.015 226 E HN 0.560 nan 8.360 nan 0.000 0.417 227 D N 2.396 122.482 120.400 -0.523 0.000 2.525 227 D HA -0.053 4.395 4.640 -0.321 0.000 0.235 227 D C -0.193 175.948 176.300 -0.266 0.000 1.137 227 D CA 0.566 54.385 54.000 -0.302 0.000 0.868 227 D CB 0.852 41.514 40.800 -0.231 0.000 1.180 227 D HN 0.263 nan 8.370 nan 0.000 0.465 228 T N 0.739 115.183 114.554 -0.184 0.000 2.918 228 T HA 0.355 4.513 4.350 -0.321 0.000 0.302 228 T C -0.251 174.380 174.700 -0.115 0.000 1.045 228 T CA -0.656 61.359 62.100 -0.142 0.000 1.114 228 T CB 0.460 69.266 68.868 -0.104 0.000 0.965 228 T HN 0.188 nan 8.240 nan 0.000 0.540 229 V N 2.289 122.146 119.914 -0.096 0.000 2.628 229 V HA 0.884 4.812 4.120 -0.321 0.000 0.306 229 V C -0.399 175.664 176.094 -0.052 0.000 1.045 229 V CA -0.570 61.687 62.300 -0.071 0.000 0.905 229 V CB 1.989 33.772 31.823 -0.066 0.000 0.997 229 V HN 0.831 nan 8.190 nan 0.000 0.436 230 S N 4.653 120.328 115.700 -0.042 0.000 2.547 230 S HA 0.642 4.920 4.470 -0.321 0.000 0.281 230 S C -0.422 174.163 174.600 -0.026 0.000 1.118 230 S CA -0.002 58.179 58.200 -0.032 0.000 0.947 230 S CB 0.993 64.174 63.200 -0.032 0.000 1.053 230 S HN 2.245 nan 8.310 nan 0.000 0.482 231 N N 0.000 118.688 118.700 -0.021 0.000 1.763 231 N HA 0.000 4.548 4.740 -0.321 0.000 0.220 231 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 231 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 231 N HN 0.000 nan 8.380 nan 0.000 0.667