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 3cff_1_G DATA FIRST_RESID 66 DATA SEQUENCE SKTFIKYVSG IPDYFKQSFP EGFTWERTTT YEDGGFLTAH QDTSLDGDXL DATA SEQUENCE VYKVKILGNN FPADGPVMQN KAGGWEPGCE ILYEVDGVLC GQSLMALKCP DATA SEQUENCE GGRHLNCRLH TTYRSKKPAS ALKMPEFHFE DHRIEVKEVQ KGKHYEQYEA DATA SEQUENCE AVARYXDAAP SKLGHH 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.699 174.600 0.166 0.000 1.055 66 S CA 0.000 58.246 58.200 0.076 0.000 1.107 66 S CB 0.000 63.356 63.200 0.261 0.000 0.593 67 K N 0.751 121.142 120.400 -0.014 0.000 2.486 67 K HA 0.070 4.391 4.320 0.001 0.000 0.194 67 K C 1.533 177.979 176.600 -0.257 0.000 1.033 67 K CA 0.746 56.760 56.287 -0.456 0.000 1.004 67 K CB -0.400 31.185 32.500 -1.525 0.000 0.798 67 K HN 0.556 nan 8.250 nan 0.000 0.495 68 T N 0.618 115.267 114.554 0.158 0.000 2.915 68 T HA -0.034 4.317 4.350 0.001 0.000 0.269 68 T C 0.456 175.048 174.700 -0.180 0.000 1.071 68 T CA 0.757 62.913 62.100 0.094 0.000 1.132 68 T CB -0.158 68.781 68.868 0.118 0.000 0.878 68 T HN 0.066 nan 8.240 nan 0.000 0.479 69 F N 1.841 121.860 119.950 0.114 0.000 2.467 69 F HA 0.498 5.025 4.527 0.000 0.000 0.349 69 F C -0.042 175.757 175.800 -0.001 0.000 1.182 69 F CA -0.802 57.238 58.000 0.067 0.000 1.279 69 F CB -0.266 38.768 39.000 0.057 0.000 1.626 69 F HN -0.027 nan 8.300 nan 0.000 0.596 70 I N 1.412 122.050 120.570 0.114 0.000 2.569 70 I HA 0.259 4.429 4.170 0.001 0.000 0.290 70 I C -0.426 175.722 176.117 0.052 0.000 1.088 70 I CA -1.095 60.205 61.300 -0.001 0.000 1.047 70 I CB 2.443 40.383 38.000 -0.100 0.000 1.237 70 I HN 0.132 nan 8.210 nan 0.000 0.421 71 K N 5.639 126.009 120.400 -0.049 0.000 2.284 71 K HA 0.332 4.653 4.320 0.001 0.000 0.287 71 K C -1.529 175.009 176.600 -0.103 0.000 1.081 71 K CA -0.247 56.035 56.287 -0.007 0.000 0.910 71 K CB 0.456 32.944 32.500 -0.020 0.000 1.088 71 K HN 0.379 nan 8.250 nan 0.000 0.478 72 Y N 3.237 123.499 120.300 -0.063 0.000 2.313 72 Y HA 0.222 4.772 4.550 0.000 0.000 0.332 72 Y C 0.410 176.252 175.900 -0.097 0.000 1.071 72 Y CA -0.498 57.540 58.100 -0.104 0.000 1.169 72 Y CB 1.427 39.814 38.460 -0.122 0.000 1.192 72 Y HN 0.344 nan 8.280 nan 0.000 0.487 73 V N -0.940 118.958 119.914 -0.027 0.000 3.113 73 V HA 0.674 4.794 4.120 0.001 0.000 0.316 73 V C 0.298 176.357 176.094 -0.058 0.000 1.125 73 V CA -1.060 61.224 62.300 -0.026 0.000 1.026 73 V CB 1.660 33.465 31.823 -0.029 0.000 1.080 73 V HN 0.805 nan 8.190 nan 0.000 0.444 74 S N 1.008 116.709 115.700 0.002 0.000 3.586 74 S HA -0.115 4.355 4.470 0.001 0.000 0.309 74 S C 1.308 175.941 174.600 0.056 0.000 1.195 74 S CA 1.470 59.704 58.200 0.057 0.000 0.895 74 S CB -1.673 61.596 63.200 0.115 0.000 0.983 74 S HN 2.853 nan 8.310 nan 0.000 0.563 75 G N 0.102 108.915 108.800 0.022 0.000 2.198 75 G HA2 -0.309 3.651 3.960 0.001 0.000 0.260 75 G HA3 -0.309 3.651 3.960 0.001 0.000 0.260 75 G C -0.009 174.876 174.900 -0.025 0.000 1.025 75 G CA 0.364 45.475 45.100 0.018 0.000 0.769 75 G HN 0.806 nan 8.290 nan 0.000 0.507 76 I N 2.271 122.780 120.570 -0.101 0.000 2.416 76 I HA 0.227 4.398 4.170 0.001 0.000 0.288 76 I C -1.244 174.761 176.117 -0.188 0.000 1.051 76 I CA -2.029 59.162 61.300 -0.183 0.000 1.375 76 I CB 0.861 38.647 38.000 -0.357 0.000 1.407 76 I HN -0.037 nan 8.210 nan 0.000 0.516 77 P HA -0.001 nan 4.420 nan 0.000 0.271 77 P C -0.837 176.155 177.300 -0.515 0.000 1.216 77 P CA -0.147 62.786 63.100 -0.278 0.000 0.776 77 P CB 0.776 32.382 31.700 -0.157 0.000 0.881 78 D N 1.970 121.980 120.400 -0.649 0.000 2.456 78 D HA 0.019 4.660 4.640 0.001 0.000 0.219 78 D C 0.714 176.746 176.300 -0.446 0.000 1.126 78 D CA -0.609 52.835 54.000 -0.927 0.000 0.890 78 D CB -0.042 40.246 40.800 -0.852 0.000 1.025 78 D HN 0.270 nan 8.370 nan 0.000 0.511 79 Y N 3.911 123.862 120.300 -0.581 0.000 2.256 79 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 79 Y C 0.994 176.459 175.900 -0.725 0.000 1.155 79 Y CA 1.672 59.376 58.100 -0.661 0.000 1.203 79 Y CB -0.092 37.844 38.460 -0.872 0.000 0.980 79 Y HN 0.333 nan 8.280 nan 0.000 0.530 80 F N -0.134 119.592 119.950 -0.374 0.000 2.179 80 F HA -0.006 4.521 4.527 0.000 0.000 0.292 80 F C 2.259 177.875 175.800 -0.307 0.000 1.089 80 F CA 1.276 58.920 58.000 -0.593 0.000 1.295 80 F CB -0.674 37.984 39.000 -0.570 0.000 1.041 80 F HN -0.230 nan 8.300 nan 0.000 0.487 81 K N 0.205 120.646 120.400 0.069 0.000 2.148 81 K HA -0.169 4.152 4.320 0.001 0.000 0.204 81 K C 1.963 178.616 176.600 0.089 0.000 1.050 81 K CA 1.173 57.587 56.287 0.211 0.000 0.942 81 K CB -0.345 32.221 32.500 0.109 0.000 0.724 81 K HN 0.379 nan 8.250 nan 0.000 0.446 82 Q N 0.223 119.953 119.800 -0.117 0.000 2.226 82 Q HA -0.090 4.250 4.340 0.001 0.000 0.204 82 Q C 1.806 177.696 176.000 -0.183 0.000 0.975 82 Q CA 1.154 56.869 55.803 -0.146 0.000 0.866 82 Q CB 0.063 28.671 28.738 -0.216 0.000 0.915 82 Q HN 0.177 nan 8.270 nan 0.000 0.440 83 S N 0.053 115.556 115.700 -0.328 0.000 2.515 83 S HA -0.007 4.463 4.470 0.001 0.000 0.231 83 S C 0.109 174.523 174.600 -0.311 0.000 0.987 83 S CA 0.282 58.257 58.200 -0.374 0.000 0.936 83 S CB -0.025 62.919 63.200 -0.428 0.000 0.766 83 S HN 0.155 nan 8.310 nan 0.000 0.528 84 F N 2.194 122.162 119.950 0.030 0.000 2.418 84 F HA 0.280 4.807 4.527 0.001 0.000 0.341 84 F C -1.051 174.750 175.800 0.001 0.000 1.120 84 F CA -2.264 55.753 58.000 0.029 0.000 1.232 84 F CB 0.134 39.155 39.000 0.035 0.000 1.175 84 F HN -0.074 nan 8.300 nan 0.000 0.569 85 P HA -0.026 nan 4.420 nan 0.000 0.240 85 P C 0.654 178.069 177.300 0.192 0.000 1.190 85 P CA 0.868 64.110 63.100 0.237 0.000 0.781 85 P CB 0.240 32.013 31.700 0.121 0.000 0.931 86 E N 0.383 120.632 120.200 0.081 0.000 2.118 86 E HA 0.095 4.445 4.350 0.001 0.000 0.195 86 E C 1.385 177.984 176.600 -0.002 0.000 0.992 86 E CA 1.311 57.728 56.400 0.027 0.000 0.804 86 E CB -0.739 28.954 29.700 -0.011 0.000 0.741 86 E HN 0.337 nan 8.360 nan 0.000 0.458 87 G N -0.383 108.352 108.800 -0.108 0.000 2.660 87 G HA2 -0.082 3.878 3.960 0.001 0.000 0.215 87 G HA3 -0.082 3.878 3.960 0.001 0.000 0.215 87 G C -0.465 174.362 174.900 -0.121 0.000 1.345 87 G CA -0.417 44.529 45.100 -0.256 0.000 0.877 87 G HN 0.384 nan 8.290 nan 0.000 0.549 88 F N -2.355 117.512 119.950 -0.137 0.000 2.711 88 F HA 0.892 5.419 4.527 0.001 0.000 0.313 88 F C 0.028 175.850 175.800 0.037 0.000 1.141 88 F CA -0.299 57.676 58.000 -0.041 0.000 0.941 88 F CB 1.342 40.337 39.000 -0.009 0.000 1.349 88 F HN 1.300 nan 8.300 nan 0.000 0.464 89 T N -1.227 113.511 114.554 0.307 0.000 2.930 89 T HA 0.764 5.115 4.350 0.001 0.000 0.290 89 T C -1.388 173.535 174.700 0.371 0.000 1.052 89 T CA -0.604 61.559 62.100 0.106 0.000 1.017 89 T CB 2.258 71.138 68.868 0.020 0.000 1.137 89 T HN 1.274 nan 8.240 nan 0.000 0.511 90 W N 0.808 122.136 121.300 0.048 0.000 3.083 90 W HA 0.738 5.398 4.660 0.001 0.000 0.333 90 W C -1.524 174.926 176.519 -0.114 0.000 1.217 90 W CA -1.052 56.302 57.345 0.015 0.000 1.170 90 W CB 1.212 30.730 29.460 0.096 0.000 1.437 90 W HN 1.036 nan 8.180 nan 0.000 0.557 91 E N 2.077 122.480 120.200 0.337 0.000 2.308 91 E HA 0.727 5.078 4.350 0.001 0.000 0.275 91 E C -1.699 175.056 176.600 0.258 0.000 0.890 91 E CA -1.121 55.432 56.400 0.254 0.000 0.754 91 E CB 3.453 33.261 29.700 0.181 0.000 1.207 91 E HN 0.564 nan 8.360 nan 0.000 0.426 92 R N 1.395 122.065 120.500 0.282 0.000 2.604 92 R HA 0.399 4.739 4.340 0.001 0.000 0.270 92 R C -1.595 174.812 176.300 0.179 0.000 1.052 92 R CA -0.403 55.812 56.100 0.191 0.000 0.902 92 R CB 2.655 33.065 30.300 0.184 0.000 1.233 92 R HN 0.665 nan 8.270 nan 0.000 0.455 93 T N 2.328 116.974 114.554 0.153 0.000 2.792 93 T HA 0.333 4.684 4.350 0.001 0.000 0.280 93 T C -0.822 174.011 174.700 0.221 0.000 0.990 93 T CA -0.360 61.848 62.100 0.181 0.000 0.960 93 T CB 1.687 70.632 68.868 0.129 0.000 0.939 93 T HN 0.435 nan 8.240 nan 0.000 0.439 94 T N 3.431 118.110 114.554 0.209 0.000 2.749 94 T HA 0.518 4.868 4.350 0.001 0.000 0.287 94 T C 0.387 175.159 174.700 0.119 0.000 0.970 94 T CA -0.707 61.464 62.100 0.118 0.000 0.980 94 T CB 0.691 69.595 68.868 0.061 0.000 0.924 94 T HN 0.705 nan 8.240 nan 0.000 0.456 95 T N 1.687 116.243 114.554 0.003 0.000 2.758 95 T HA 0.571 4.922 4.350 0.001 0.000 0.285 95 T C -0.637 173.920 174.700 -0.238 0.000 0.981 95 T CA -0.723 61.283 62.100 -0.156 0.000 0.965 95 T CB 0.208 69.041 68.868 -0.058 0.000 0.927 95 T HN 0.409 nan 8.240 nan 0.000 0.448 96 Y N 1.817 121.945 120.300 -0.287 0.000 2.320 96 Y HA 0.254 4.805 4.550 0.001 0.000 0.324 96 Y C 1.938 177.745 175.900 -0.154 0.000 1.190 96 Y CA -0.876 57.149 58.100 -0.125 0.000 1.215 96 Y CB 1.447 39.873 38.460 -0.056 0.000 1.221 96 Y HN 0.851 nan 8.280 nan 0.000 0.486 97 E N -0.006 120.237 120.200 0.071 0.000 2.265 97 E HA -0.205 4.145 4.350 0.001 0.000 0.196 97 E C 0.310 176.924 176.600 0.023 0.000 0.996 97 E CA 1.547 57.964 56.400 0.028 0.000 0.832 97 E CB -0.088 29.640 29.700 0.045 0.000 0.756 97 E HN 0.759 nan 8.360 nan 0.000 0.491 98 D N -0.597 119.833 120.400 0.051 0.000 2.342 98 D HA 0.137 4.777 4.640 0.001 0.000 0.221 98 D C 1.226 177.505 176.300 -0.034 0.000 1.101 98 D CA 0.349 54.363 54.000 0.023 0.000 0.837 98 D CB 0.619 41.451 40.800 0.053 0.000 0.938 98 D HN 0.346 nan 8.370 nan 0.000 0.508 99 G N -0.810 107.921 108.800 -0.116 0.000 2.218 99 G HA2 -0.136 3.825 3.960 0.001 0.000 0.216 99 G HA3 -0.136 3.825 3.960 0.001 0.000 0.216 99 G C 0.677 175.338 174.900 -0.398 0.000 0.994 99 G CA -0.178 44.803 45.100 -0.198 0.000 0.637 99 G HN 0.739 nan 8.290 nan 0.000 0.505 100 G N -0.156 108.334 108.800 -0.517 0.000 2.544 100 G HA2 0.531 4.491 3.960 0.001 0.000 0.242 100 G HA3 0.531 4.491 3.960 0.001 0.000 0.242 100 G C -0.599 173.763 174.900 -0.896 0.000 1.247 100 G CA -0.170 44.254 45.100 -1.127 0.000 0.840 100 G HN 0.387 nan 8.290 nan 0.000 0.578 101 F N 0.621 120.210 119.950 -0.602 0.000 2.556 101 F HA 0.447 4.974 4.527 0.001 0.000 0.314 101 F C -0.202 175.634 175.800 0.060 0.000 1.106 101 F CA -1.017 56.917 58.000 -0.111 0.000 0.911 101 F CB 2.440 41.398 39.000 -0.069 0.000 1.190 101 F HN 0.176 nan 8.300 nan 0.000 0.448 102 L N 3.415 124.908 121.223 0.451 0.000 2.372 102 L HA 0.560 4.901 4.340 0.001 0.000 0.273 102 L C -1.039 176.023 176.870 0.321 0.000 0.989 102 L CA 0.036 55.143 54.840 0.445 0.000 0.841 102 L CB 1.383 43.783 42.059 0.568 0.000 1.225 102 L HN 0.612 nan 8.230 nan 0.000 0.414 103 T N 3.982 118.686 114.554 0.250 0.000 2.823 103 T HA 0.847 5.197 4.350 0.001 0.000 0.279 103 T C -0.307 174.499 174.700 0.177 0.000 0.998 103 T CA -0.408 61.808 62.100 0.193 0.000 0.994 103 T CB 1.777 70.723 68.868 0.131 0.000 0.960 103 T HN 0.753 nan 8.240 nan 0.000 0.448 104 A N 2.499 125.435 122.820 0.193 0.000 2.515 104 A HA 0.702 5.023 4.320 0.001 0.000 0.298 104 A C -1.300 176.314 177.584 0.050 0.000 1.059 104 A CA -0.730 51.391 52.037 0.140 0.000 0.698 104 A CB 1.377 20.524 19.000 0.245 0.000 1.289 104 A HN 0.902 nan 8.150 nan 0.000 0.404 105 H N 1.938 120.889 119.070 -0.198 0.000 2.538 105 H HA 0.574 5.130 4.556 0.001 0.000 0.353 105 H C -1.512 173.470 175.328 -0.577 0.000 1.109 105 H CA -0.255 55.592 56.048 -0.334 0.000 1.192 105 H CB 1.806 31.462 29.762 -0.178 0.000 1.555 105 H HN 0.700 nan 8.280 nan 0.000 0.518 106 Q N 3.629 122.501 119.800 -1.547 0.000 2.372 106 Q HA 0.195 4.536 4.340 0.001 0.000 0.273 106 Q C -1.669 173.705 176.000 -1.043 0.000 1.078 106 Q CA -0.704 54.314 55.803 -1.309 0.000 0.806 106 Q CB 2.371 29.941 28.738 -1.947 0.000 1.332 106 Q HN 0.808 nan 8.270 nan 0.000 0.435 107 D N 1.963 122.039 120.400 -0.541 0.000 2.308 107 D HA 0.394 5.034 4.640 0.001 0.000 0.242 107 D C -1.219 174.942 176.300 -0.231 0.000 1.059 107 D CA -0.135 53.680 54.000 -0.308 0.000 0.830 107 D CB 1.552 42.288 40.800 -0.106 0.000 1.161 107 D HN 0.373 nan 8.370 nan 0.000 0.494 108 T N 2.289 116.648 114.554 -0.325 0.000 2.786 108 T HA 0.422 4.773 4.350 0.001 0.000 0.283 108 T C -0.525 174.080 174.700 -0.159 0.000 0.992 108 T CA -0.448 61.484 62.100 -0.280 0.000 0.954 108 T CB 1.328 69.683 68.868 -0.856 0.000 0.934 108 T HN 0.179 nan 8.240 nan 0.000 0.440 109 S N 2.268 117.999 115.700 0.051 0.000 2.568 109 S HA 0.690 5.160 4.470 0.001 0.000 0.293 109 S C -1.183 173.524 174.600 0.178 0.000 1.089 109 S CA -0.772 57.492 58.200 0.108 0.000 0.945 109 S CB 1.699 64.931 63.200 0.054 0.000 1.077 109 S HN 0.597 nan 8.310 nan 0.000 0.485 110 L N 2.421 123.762 121.223 0.197 0.000 2.287 110 L HA 0.639 4.979 4.340 0.001 0.000 0.287 110 L C -1.146 175.740 176.870 0.026 0.000 1.022 110 L CA -0.097 54.779 54.840 0.060 0.000 0.814 110 L CB 1.053 43.099 42.059 -0.022 0.000 1.217 110 L HN 0.580 nan 8.230 nan 0.000 0.420 111 D N 4.299 124.693 120.400 -0.010 0.000 2.432 111 D HA 0.569 5.209 4.640 0.001 0.000 0.265 111 D C 0.718 177.004 176.300 -0.023 0.000 1.160 111 D CA 0.823 54.818 54.000 -0.009 0.000 0.911 111 D CB 0.724 41.518 40.800 -0.009 0.000 1.052 111 D HN 0.879 nan 8.370 nan 0.000 0.508 112 G N 4.312 113.100 108.800 -0.021 0.000 2.687 112 G HA2 -0.285 3.676 3.960 0.001 0.000 0.303 112 G HA3 -0.285 3.676 3.960 0.001 0.000 0.303 112 G C 0.064 174.937 174.900 -0.044 0.000 1.209 112 G CA 0.669 45.754 45.100 -0.026 0.000 0.968 112 G HN 0.708 nan 8.290 nan 0.000 0.549 116 V N 2.323 122.180 119.914 -0.096 0.000 2.409 116 V HA 0.517 4.637 4.120 0.001 0.000 0.291 116 V C -1.107 175.039 176.094 0.087 0.000 1.020 116 V CA -0.610 61.637 62.300 -0.089 0.000 0.848 116 V CB 1.550 33.361 31.823 -0.019 0.000 0.990 116 V HN 0.373 nan 8.190 nan 0.000 0.430 117 Y N 3.096 123.401 120.300 0.007 0.000 2.341 117 Y HA 0.618 5.168 4.550 0.000 0.000 0.337 117 Y C 0.353 176.230 175.900 -0.038 0.000 1.014 117 Y CA -1.936 56.152 58.100 -0.021 0.000 1.111 117 Y CB 1.474 39.951 38.460 0.028 0.000 1.194 117 Y HN 0.483 nan 8.280 nan 0.000 0.462 118 K N 3.055 123.501 120.400 0.076 0.000 2.413 118 K HA 0.680 5.001 4.320 0.001 0.000 0.257 118 K C -1.451 175.110 176.600 -0.065 0.000 0.946 118 K CA -0.741 55.554 56.287 0.014 0.000 0.823 118 K CB 2.323 34.826 32.500 0.005 0.000 1.109 118 K HN 0.344 nan 8.250 nan 0.000 0.427 119 V N 2.777 122.667 119.914 -0.039 0.000 2.604 119 V HA 0.411 4.532 4.120 0.001 0.000 0.305 119 V C -0.580 175.496 176.094 -0.031 0.000 1.043 119 V CA -1.030 61.215 62.300 -0.091 0.000 0.888 119 V CB 1.717 33.516 31.823 -0.041 0.000 0.995 119 V HN 0.661 nan 8.190 nan 0.000 0.429 120 K N 4.837 125.218 120.400 -0.032 0.000 2.345 120 K HA 0.739 5.060 4.320 0.001 0.000 0.255 120 K C -1.406 175.211 176.600 0.029 0.000 0.934 120 K CA -0.631 55.664 56.287 0.013 0.000 0.801 120 K CB 2.264 34.782 32.500 0.030 0.000 1.137 120 K HN 0.410 nan 8.250 nan 0.000 0.424 121 I N 4.087 124.685 120.570 0.047 0.000 2.533 121 I HA 0.406 4.576 4.170 0.001 0.000 0.290 121 I C -0.891 175.274 176.117 0.081 0.000 1.056 121 I CA -0.678 60.669 61.300 0.078 0.000 1.057 121 I CB 1.618 39.669 38.000 0.084 0.000 1.240 121 I HN 0.536 nan 8.210 nan 0.000 0.423 122 L N 5.050 126.336 121.223 0.105 0.000 2.404 122 L HA 0.666 5.007 4.340 0.001 0.000 0.272 122 L C 0.075 177.044 176.870 0.165 0.000 0.980 122 L CA -0.419 54.485 54.840 0.106 0.000 0.836 122 L CB 2.264 44.365 42.059 0.070 0.000 1.238 122 L HN 0.719 nan 8.230 nan 0.000 0.408 123 G N 1.971 110.892 108.800 0.203 0.000 2.452 123 G HA2 0.706 4.667 3.960 0.001 0.000 0.324 123 G HA3 0.706 4.667 3.960 0.001 0.000 0.324 123 G C -1.243 173.847 174.900 0.316 0.000 1.214 123 G CA -0.411 44.900 45.100 0.351 0.000 0.947 123 G HN 0.701 nan 8.290 nan 0.000 0.478 124 N N -0.372 118.491 118.700 0.271 0.000 2.823 124 N HA 0.317 5.057 4.740 0.001 0.000 0.251 124 N C 0.127 175.641 175.510 0.006 0.000 1.392 124 N CA -0.916 52.229 53.050 0.159 0.000 0.864 124 N CB 0.993 39.536 38.487 0.094 0.000 1.481 124 N HN 0.336 nan 8.380 nan 0.000 0.508 125 N N -1.893 116.839 118.700 0.054 0.000 2.828 125 N HA -0.179 4.561 4.740 0.001 0.000 0.248 125 N C -1.211 174.247 175.510 -0.086 0.000 1.044 125 N CA 0.699 53.755 53.050 0.012 0.000 0.851 125 N CB -1.191 37.352 38.487 0.094 0.000 1.136 125 N HN 0.495 nan 8.380 nan 0.000 0.572 126 F N 2.068 122.029 119.950 0.018 0.000 2.543 126 F HA 0.191 4.718 4.527 -0.000 0.000 0.375 126 F C -1.289 174.494 175.800 -0.027 0.000 1.075 126 F CA -1.208 56.764 58.000 -0.046 0.000 1.225 126 F CB 0.070 39.014 39.000 -0.093 0.000 1.099 126 F HN -0.118 nan 8.300 nan 0.000 0.561 127 P HA 0.087 nan 4.420 nan 0.000 0.268 127 P C 0.096 177.440 177.300 0.072 0.000 1.204 127 P CA -0.022 63.124 63.100 0.075 0.000 0.768 127 P CB 1.004 32.734 31.700 0.050 0.000 0.842 128 A N 3.674 126.525 122.820 0.052 0.000 1.978 128 A HA -0.187 4.134 4.320 0.001 0.000 0.220 128 A C 1.543 179.139 177.584 0.021 0.000 1.170 128 A CA 1.803 53.862 52.037 0.035 0.000 0.636 128 A CB -0.875 18.142 19.000 0.028 0.000 0.810 128 A HN 0.658 nan 8.150 nan 0.000 0.448 129 D N -0.462 119.950 120.400 0.021 0.000 2.349 129 D HA 0.110 4.751 4.640 0.001 0.000 0.215 129 D C 0.989 177.294 176.300 0.009 0.000 1.016 129 D CA 0.643 54.650 54.000 0.012 0.000 0.870 129 D CB -0.542 40.266 40.800 0.013 0.000 0.917 129 D HN 0.288 nan 8.370 nan 0.000 0.524 130 G N 1.869 110.679 108.800 0.017 0.000 2.599 130 G HA2 0.253 4.213 3.960 0.001 0.000 0.264 130 G HA3 0.253 4.213 3.960 0.001 0.000 0.264 130 G C -1.372 173.519 174.900 -0.015 0.000 1.200 130 G CA -0.960 44.148 45.100 0.014 0.000 0.896 130 G HN -0.111 nan 8.290 nan 0.000 0.536 131 P HA -0.101 nan 4.420 nan 0.000 0.219 131 P C 1.906 179.148 177.300 -0.098 0.000 1.146 131 P CA 0.564 63.627 63.100 -0.061 0.000 0.808 131 P CB 0.148 31.807 31.700 -0.068 0.000 0.779 132 V N -0.085 119.757 119.914 -0.121 0.000 2.270 132 V HA -0.195 3.925 4.120 0.001 0.000 0.245 132 V C 2.636 178.611 176.094 -0.199 0.000 1.043 132 V CA 1.780 63.942 62.300 -0.230 0.000 1.014 132 V CB -1.063 30.506 31.823 -0.424 0.000 0.645 132 V HN 0.022 nan 8.190 nan 0.000 0.447 133 M N -0.616 118.906 119.600 -0.129 0.000 2.319 133 M HA -0.034 4.447 4.480 0.001 0.000 0.265 133 M C 2.009 178.274 176.300 -0.058 0.000 1.068 133 M CA 1.224 56.472 55.300 -0.086 0.000 1.118 133 M CB -1.080 31.506 32.600 -0.022 0.000 1.395 133 M HN 0.329 nan 8.290 nan 0.000 0.435 134 Q N -0.096 119.674 119.800 -0.050 0.000 2.451 134 Q HA 0.025 4.365 4.340 0.001 0.000 0.206 134 Q C 0.200 176.173 176.000 -0.045 0.000 0.947 134 Q CA 0.054 55.834 55.803 -0.038 0.000 0.937 134 Q CB -0.389 28.331 28.738 -0.030 0.000 1.025 134 Q HN 0.467 nan 8.270 nan 0.000 0.511 135 N N 1.082 119.744 118.700 -0.064 0.000 2.738 135 N HA -0.176 4.565 4.740 0.001 0.000 0.249 135 N C -0.603 174.876 175.510 -0.052 0.000 1.047 135 N CA 0.659 53.673 53.050 -0.060 0.000 0.707 135 N CB -0.727 37.740 38.487 -0.034 0.000 0.937 135 N HN 0.302 nan 8.380 nan 0.000 0.545 136 K N -0.842 119.518 120.400 -0.067 0.000 2.537 136 K HA 0.348 4.669 4.320 0.001 0.000 0.206 136 K C 0.277 176.824 176.600 -0.088 0.000 1.041 136 K CA 0.095 56.344 56.287 -0.063 0.000 1.090 136 K CB 0.756 33.225 32.500 -0.051 0.000 0.833 136 K HN 0.347 nan 8.250 nan 0.000 0.493 137 A N 0.147 122.898 122.820 -0.116 0.000 2.351 137 A HA 0.497 4.817 4.320 0.001 0.000 0.257 137 A C 0.926 178.419 177.584 -0.151 0.000 1.087 137 A CA -0.095 51.842 52.037 -0.168 0.000 0.798 137 A CB 0.516 19.373 19.000 -0.238 0.000 1.033 137 A HN 0.360 nan 8.150 nan 0.000 0.488 138 G N 0.155 108.848 108.800 -0.178 0.000 3.774 138 G HA2 0.577 4.538 3.960 0.001 0.000 0.287 138 G HA3 0.577 4.538 3.960 0.001 0.000 0.287 138 G C 0.665 175.484 174.900 -0.135 0.000 1.030 138 G CA 0.669 45.692 45.100 -0.129 0.000 0.824 138 G HN 2.141 nan 8.290 nan 0.000 0.518 139 G N -0.939 107.723 108.800 -0.230 0.000 2.712 139 G HA2 -0.126 3.834 3.960 0.001 0.000 0.683 139 G HA3 -0.126 3.834 3.960 0.001 0.000 0.683 139 G C -0.611 174.115 174.900 -0.290 0.000 1.320 139 G CA -0.867 44.102 45.100 -0.218 0.000 0.847 139 G HN 0.331 nan 8.290 nan 0.000 0.553 140 W N 0.648 121.982 121.300 0.056 0.000 2.449 140 W HA 0.609 5.269 4.660 -0.000 0.000 0.331 140 W C 0.791 177.355 176.519 0.075 0.000 1.119 140 W CA -0.689 56.695 57.345 0.065 0.000 1.240 140 W CB 0.971 30.456 29.460 0.042 0.000 1.251 140 W HN 0.508 nan 8.180 nan 0.000 0.576 141 E N 2.237 122.657 120.200 0.367 0.000 2.392 141 E HA 0.142 4.492 4.350 0.001 0.000 0.259 141 E C -1.971 174.751 176.600 0.203 0.000 1.108 141 E CA -1.512 55.035 56.400 0.244 0.000 0.916 141 E CB -0.299 29.520 29.700 0.200 0.000 0.989 141 E HN -0.002 nan 8.360 nan 0.000 0.432 142 P HA 0.092 nan 4.420 nan 0.000 0.268 142 P C -0.325 177.014 177.300 0.065 0.000 1.208 142 P CA 0.137 63.293 63.100 0.094 0.000 0.777 142 P CB 0.522 32.263 31.700 0.068 0.000 0.875 143 G N -0.029 108.798 108.800 0.046 0.000 2.605 143 G HA2 0.597 4.558 3.960 0.001 0.000 0.296 143 G HA3 0.597 4.558 3.960 0.001 0.000 0.296 143 G C -1.261 173.660 174.900 0.035 0.000 1.304 143 G CA -0.679 44.429 45.100 0.015 0.000 0.941 143 G HN 0.723 nan 8.290 nan 0.000 0.475 144 C N -0.301 119.013 119.300 0.022 0.000 2.396 144 C HA 0.844 5.305 4.460 0.001 0.000 0.321 144 C C -0.407 174.617 174.990 0.056 0.000 1.233 144 C CA -1.116 57.937 59.018 0.058 0.000 1.440 144 C CB 0.826 28.596 27.740 0.050 0.000 2.110 144 C HN 0.855 nan 8.230 nan 0.000 0.473 145 E N 2.681 122.924 120.200 0.072 0.000 2.191 145 E HA 0.710 5.061 4.350 0.001 0.000 0.274 145 E C -0.668 175.897 176.600 -0.058 0.000 0.948 145 E CA -0.722 55.670 56.400 -0.014 0.000 0.802 145 E CB 1.388 31.059 29.700 -0.049 0.000 1.137 145 E HN 0.850 nan 8.360 nan 0.000 0.397 146 I N 1.325 121.812 120.570 -0.138 0.000 2.392 146 I HA 0.491 4.661 4.170 0.001 0.000 0.295 146 I C -1.285 174.542 176.117 -0.484 0.000 0.985 146 I CA -0.926 60.127 61.300 -0.412 0.000 1.221 146 I CB 0.931 38.797 38.000 -0.223 0.000 1.366 146 I HN 0.296 nan 8.210 nan 0.000 0.467 147 L N 7.303 128.036 121.223 -0.816 0.000 2.408 147 L HA 0.676 5.017 4.340 0.001 0.000 0.268 147 L C -0.932 175.604 176.870 -0.558 0.000 0.986 147 L CA -0.392 54.043 54.840 -0.675 0.000 0.820 147 L CB 1.959 43.578 42.059 -0.735 0.000 1.303 147 L HN 0.747 nan 8.230 nan 0.000 0.411 148 Y N -0.811 119.280 120.300 -0.349 0.000 2.641 148 Y HA 0.489 5.039 4.550 0.001 0.000 0.333 148 Y C -0.810 175.028 175.900 -0.103 0.000 1.174 148 Y CA -1.295 56.709 58.100 -0.159 0.000 1.057 148 Y CB 1.014 39.493 38.460 0.032 0.000 1.322 148 Y HN 0.596 nan 8.280 nan 0.000 0.457 149 E N 1.988 122.248 120.200 0.100 0.000 2.344 149 E HA 0.493 4.843 4.350 0.001 0.000 0.270 149 E C -1.100 175.549 176.600 0.082 0.000 1.021 149 E CA -0.562 55.840 56.400 0.003 0.000 0.887 149 E CB 1.022 30.731 29.700 0.016 0.000 0.997 149 E HN 0.781 nan 8.360 nan 0.000 0.429 150 V N 1.282 121.188 119.914 -0.013 0.000 2.733 150 V HA 0.304 4.424 4.120 0.001 0.000 0.306 150 V C -0.606 175.490 176.094 0.004 0.000 1.084 150 V CA -0.984 61.331 62.300 0.026 0.000 0.905 150 V CB 1.851 33.679 31.823 0.009 0.000 1.010 150 V HN 0.818 nan 8.190 nan 0.000 0.424 151 D N 3.037 123.451 120.400 0.023 0.000 2.882 151 D HA -0.190 4.450 4.640 0.001 0.000 0.229 151 D C 1.381 177.691 176.300 0.017 0.000 1.167 151 D CA 2.295 56.307 54.000 0.020 0.000 0.759 151 D CB -1.314 39.497 40.800 0.018 0.000 1.088 151 D HN 2.157 nan 8.370 nan 0.000 0.425 152 G N -2.054 106.754 108.800 0.013 0.000 2.162 152 G HA2 -0.215 3.745 3.960 0.001 0.000 0.260 152 G HA3 -0.215 3.745 3.960 0.001 0.000 0.260 152 G C 0.479 175.389 174.900 0.017 0.000 0.976 152 G CA 1.279 46.389 45.100 0.018 0.000 0.655 152 G HN 1.260 nan 8.290 nan 0.000 0.533 153 V N -3.045 116.858 119.914 -0.018 0.000 3.181 153 V HA 0.927 5.047 4.120 0.001 0.000 0.314 153 V C 0.105 176.067 176.094 -0.219 0.000 1.173 153 V CA -1.484 60.786 62.300 -0.051 0.000 1.052 153 V CB 2.007 33.852 31.823 0.036 0.000 1.123 153 V HN 0.738 nan 8.190 nan 0.000 0.454 154 L N 2.202 123.205 121.223 -0.366 0.000 2.287 154 L HA 0.728 5.069 4.340 0.001 0.000 0.287 154 L C -0.158 176.620 176.870 -0.153 0.000 1.022 154 L CA -0.057 54.529 54.840 -0.423 0.000 0.814 154 L CB 0.755 42.293 42.059 -0.869 0.000 1.217 154 L HN 1.135 nan 8.230 nan 0.000 0.420 155 C N 4.128 123.260 119.300 -0.280 0.000 2.370 155 C HA 0.954 5.414 4.460 0.001 0.000 0.354 155 C C 0.440 175.238 174.990 -0.321 0.000 1.218 155 C CA 0.043 58.867 59.018 -0.323 0.000 2.154 155 C CB 0.164 27.600 27.740 -0.506 0.000 2.391 155 C HN 1.012 nan 8.230 nan 0.000 0.540 156 G N 4.705 113.394 108.800 -0.186 0.000 2.617 156 G HA2 0.630 4.590 3.960 0.001 0.000 0.306 156 G HA3 0.630 4.590 3.960 0.001 0.000 0.306 156 G C -1.650 173.145 174.900 -0.176 0.000 1.360 156 G CA -0.120 44.917 45.100 -0.105 0.000 0.983 156 G HN 0.790 nan 8.290 nan 0.000 0.496 157 Q N 0.251 119.954 119.800 -0.162 0.000 2.305 157 Q HA 0.642 4.982 4.340 0.001 0.000 0.271 157 Q C -0.768 175.150 176.000 -0.137 0.000 1.046 157 Q CA -0.683 55.026 55.803 -0.158 0.000 0.798 157 Q CB 2.358 31.051 28.738 -0.076 0.000 1.286 157 Q HN 0.881 nan 8.270 nan 0.000 0.435 158 S N 1.702 117.293 115.700 -0.182 0.000 2.550 158 S HA 0.723 5.194 4.470 0.001 0.000 0.270 158 S C -1.048 173.450 174.600 -0.170 0.000 1.145 158 S CA -0.809 57.302 58.200 -0.150 0.000 0.852 158 S CB 1.209 64.306 63.200 -0.172 0.000 1.119 158 S HN 0.443 nan 8.310 nan 0.000 0.465 159 L N 1.960 123.112 121.223 -0.119 0.000 2.322 159 L HA 0.642 4.982 4.340 0.001 0.000 0.281 159 L C -0.297 176.513 176.870 -0.101 0.000 1.014 159 L CA -0.576 54.199 54.840 -0.109 0.000 0.815 159 L CB 1.651 43.674 42.059 -0.060 0.000 1.247 159 L HN 0.606 nan 8.230 nan 0.000 0.421 160 M N 2.204 121.740 119.600 -0.106 0.000 2.662 160 M HA 0.740 5.221 4.480 0.001 0.000 0.310 160 M C -0.706 175.708 176.300 0.190 0.000 1.204 160 M CA -0.628 54.652 55.300 -0.032 0.000 0.891 160 M CB 2.592 34.999 32.600 -0.322 0.000 1.732 160 M HN 0.634 nan 8.290 nan 0.000 0.467 161 A N 2.310 125.348 122.820 0.364 0.000 2.357 161 A HA 0.689 5.009 4.320 0.001 0.000 0.295 161 A C -1.546 176.313 177.584 0.459 0.000 1.121 161 A CA -0.586 51.670 52.037 0.364 0.000 0.742 161 A CB 0.941 20.044 19.000 0.172 0.000 1.181 161 A HN 0.707 nan 8.150 nan 0.000 0.454 162 L N 2.423 123.778 121.223 0.220 0.000 2.290 162 L HA 0.371 4.711 4.340 0.001 0.000 0.284 162 L C 0.229 177.021 176.870 -0.130 0.000 1.078 162 L CA 0.107 54.791 54.840 -0.259 0.000 0.815 162 L CB 0.563 42.325 42.059 -0.496 0.000 1.162 162 L HN 0.633 nan 8.230 nan 0.000 0.435 163 K N 4.586 124.861 120.400 -0.208 0.000 2.368 163 K HA 0.334 4.654 4.320 0.001 0.000 0.282 163 K C -0.755 175.692 176.600 -0.255 0.000 1.035 163 K CA -0.293 55.815 56.287 -0.298 0.000 0.973 163 K CB 0.415 32.791 32.500 -0.208 0.000 0.957 163 K HN 0.591 nan 8.250 nan 0.000 0.474 164 C N 3.450 122.596 119.300 -0.256 0.000 2.848 164 C HA 0.456 4.917 4.460 0.001 0.000 0.317 164 C C -2.352 172.558 174.990 -0.134 0.000 1.260 164 C CA -1.914 57.008 59.018 -0.161 0.000 1.656 164 C CB 1.356 29.028 27.740 -0.114 0.000 2.174 164 C HN 0.642 nan 8.230 nan 0.000 0.479 165 P HA 0.269 nan 4.420 nan 0.000 0.266 165 P C 0.589 177.853 177.300 -0.060 0.000 1.195 165 P CA 1.629 64.688 63.100 -0.068 0.000 0.768 165 P CB 0.167 31.837 31.700 -0.050 0.000 0.838 166 G N 2.129 110.898 108.800 -0.050 0.000 2.149 166 G HA2 -0.033 3.927 3.960 0.001 0.000 0.235 166 G HA3 -0.033 3.927 3.960 0.001 0.000 0.235 166 G C 0.780 175.656 174.900 -0.040 0.000 1.018 166 G CA 0.351 45.429 45.100 -0.036 0.000 0.728 166 G HN 1.041 nan 8.290 nan 0.000 0.508 167 G N -1.341 107.420 108.800 -0.067 0.000 2.179 167 G HA2 -0.278 3.683 3.960 0.001 0.000 0.257 167 G HA3 -0.278 3.683 3.960 0.001 0.000 0.257 167 G C 0.486 175.331 174.900 -0.093 0.000 1.010 167 G CA 1.284 46.339 45.100 -0.074 0.000 0.736 167 G HN 1.060 nan 8.290 nan 0.000 0.513 168 R N -0.916 119.508 120.500 -0.127 0.000 2.549 168 R HA 0.699 5.040 4.340 0.001 0.000 0.267 168 R C -0.209 175.944 176.300 -0.246 0.000 1.045 168 R CA -0.608 55.443 56.100 -0.081 0.000 1.115 168 R CB 0.655 30.935 30.300 -0.034 0.000 1.121 168 R HN 0.484 nan 8.270 nan 0.000 0.543 169 H N -0.329 118.746 119.070 0.009 0.000 2.690 169 H HA 0.423 4.979 4.556 0.001 0.000 0.368 169 H C -1.333 174.013 175.328 0.029 0.000 1.150 169 H CA -0.799 55.258 56.048 0.016 0.000 1.174 169 H CB 1.756 31.536 29.762 0.031 0.000 1.684 169 H HN 0.183 nan 8.280 nan 0.000 0.538 170 L N 2.981 124.299 121.223 0.158 0.000 2.349 170 L HA 0.401 4.741 4.340 0.001 0.000 0.278 170 L C -0.728 176.258 176.870 0.193 0.000 0.996 170 L CA -0.573 54.358 54.840 0.151 0.000 0.825 170 L CB 0.771 42.911 42.059 0.136 0.000 1.243 170 L HN 0.849 nan 8.230 nan 0.000 0.412 171 N N 3.915 122.705 118.700 0.149 0.000 2.482 171 N HA 0.765 5.506 4.740 0.001 0.000 0.279 171 N C -0.816 174.712 175.510 0.030 0.000 1.182 171 N CA -0.371 52.745 53.050 0.110 0.000 0.969 171 N CB 1.660 40.183 38.487 0.059 0.000 1.201 171 N HN 0.755 nan 8.380 nan 0.000 0.523 172 C N -1.903 117.357 119.300 -0.067 0.000 3.288 172 C HA 0.746 5.206 4.460 0.001 0.000 0.318 172 C C -0.912 173.953 174.990 -0.209 0.000 1.356 172 C CA -1.197 57.665 59.018 -0.259 0.000 1.359 172 C CB 1.031 28.333 27.740 -0.731 0.000 1.688 172 C HN 1.027 nan 8.230 nan 0.000 0.467 173 R N 1.048 121.428 120.500 -0.200 0.000 2.534 173 R HA 0.778 5.118 4.340 0.001 0.000 0.301 173 R C -1.769 174.410 176.300 -0.202 0.000 0.961 173 R CA -0.597 55.384 56.100 -0.197 0.000 0.871 173 R CB 1.096 31.303 30.300 -0.155 0.000 1.170 173 R HN 0.758 nan 8.270 nan 0.000 0.446 174 L N 4.795 125.855 121.223 -0.272 0.000 2.264 174 L HA 0.342 4.682 4.340 0.001 0.000 0.289 174 L C -0.703 175.997 176.870 -0.285 0.000 1.044 174 L CA -0.359 54.355 54.840 -0.210 0.000 0.807 174 L CB 1.236 43.140 42.059 -0.257 0.000 1.192 174 L HN 0.604 nan 8.230 nan 0.000 0.425 175 H N 0.996 120.015 119.070 -0.086 0.000 2.623 175 H HA 0.598 5.155 4.556 0.001 0.000 0.299 175 H C -0.475 174.784 175.328 -0.114 0.000 1.052 175 H CA -0.422 55.579 56.048 -0.077 0.000 1.231 175 H CB 0.794 30.539 29.762 -0.027 0.000 1.389 175 H HN 0.503 nan 8.280 nan 0.000 0.469 176 T N 2.553 117.035 114.554 -0.120 0.000 2.856 176 T HA 0.485 4.835 4.350 0.001 0.000 0.283 176 T C 0.038 174.549 174.700 -0.314 0.000 1.008 176 T CA -0.849 61.083 62.100 -0.281 0.000 0.997 176 T CB 1.602 70.128 68.868 -0.570 0.000 0.992 176 T HN 0.442 nan 8.240 nan 0.000 0.454 177 T N 2.716 117.102 114.554 -0.280 0.000 2.812 177 T HA 0.499 4.849 4.350 0.001 0.000 0.282 177 T C -1.187 173.392 174.700 -0.200 0.000 0.990 177 T CA -0.514 61.465 62.100 -0.201 0.000 0.960 177 T CB 0.378 69.217 68.868 -0.049 0.000 0.948 177 T HN 0.417 nan 8.240 nan 0.000 0.438 178 Y N 2.169 122.545 120.300 0.127 0.000 2.328 178 Y HA 0.547 5.098 4.550 0.001 0.000 0.337 178 Y C 0.930 176.995 175.900 0.276 0.000 1.008 178 Y CA -1.014 57.255 58.100 0.281 0.000 1.129 178 Y CB 1.081 39.713 38.460 0.287 0.000 1.185 178 Y HN 0.299 nan 8.280 nan 0.000 0.476 179 R N 1.854 122.636 120.500 0.469 0.000 2.371 179 R HA 0.346 4.686 4.340 0.001 0.000 0.312 179 R C -0.466 176.011 176.300 0.296 0.000 0.980 179 R CA -0.630 55.673 56.100 0.340 0.000 0.867 179 R CB 1.831 32.266 30.300 0.225 0.000 1.163 179 R HN 0.627 nan 8.270 nan 0.000 0.492 180 S N 1.444 117.252 115.700 0.180 0.000 2.572 180 S HA 0.043 4.513 4.470 0.001 0.000 0.279 180 S C 0.891 175.498 174.600 0.013 0.000 1.341 180 S CA -0.101 58.051 58.200 -0.081 0.000 1.043 180 S CB 0.593 63.530 63.200 -0.437 0.000 0.887 180 S HN 0.544 nan 8.310 nan 0.000 0.516 181 K N 2.022 122.419 120.400 -0.006 0.000 2.444 181 K HA 0.123 4.444 4.320 0.001 0.000 0.193 181 K C 0.406 176.992 176.600 -0.023 0.000 1.024 181 K CA 0.168 56.456 56.287 0.002 0.000 1.077 181 K CB 0.171 32.673 32.500 0.003 0.000 0.833 181 K HN 0.416 nan 8.250 nan 0.000 0.517 182 K N 2.340 122.702 120.400 -0.062 0.000 2.143 182 K HA 0.181 4.501 4.320 0.001 0.000 0.272 182 K C -2.444 174.135 176.600 -0.035 0.000 1.001 182 K CA -2.181 54.070 56.287 -0.060 0.000 0.915 182 K CB 0.880 33.315 32.500 -0.109 0.000 1.047 182 K HN -0.172 nan 8.250 nan 0.000 0.458 183 P HA -0.017 nan 4.420 nan 0.000 0.269 183 P C -0.129 177.169 177.300 -0.002 0.000 1.209 183 P CA 0.068 63.166 63.100 -0.003 0.000 0.776 183 P CB 0.924 32.623 31.700 -0.001 0.000 0.876 184 A N 2.863 125.691 122.820 0.014 0.000 1.986 184 A HA -0.225 4.095 4.320 0.001 0.000 0.220 184 A C 2.207 179.798 177.584 0.012 0.000 1.171 184 A CA 2.408 54.459 52.037 0.024 0.000 0.640 184 A CB -1.697 17.321 19.000 0.030 0.000 0.811 184 A HN 0.678 nan 8.150 nan 0.000 0.451 185 S N -0.595 115.109 115.700 0.006 0.000 2.442 185 S HA 0.161 4.632 4.470 0.001 0.000 0.236 185 S C 1.563 176.161 174.600 -0.004 0.000 1.007 185 S CA 1.129 59.330 58.200 0.003 0.000 0.965 185 S CB -0.345 62.857 63.200 0.003 0.000 0.773 185 S HN 1.022 nan 8.310 nan 0.000 0.504 186 A N 0.224 123.037 122.820 -0.012 0.000 2.348 186 A HA 0.637 4.957 4.320 0.001 0.000 0.224 186 A C 0.388 177.950 177.584 -0.036 0.000 1.227 186 A CA -0.414 51.609 52.037 -0.022 0.000 0.885 186 A CB 0.016 19.000 19.000 -0.026 0.000 0.933 186 A HN 0.487 nan 8.150 nan 0.000 0.506 187 L N -0.088 121.118 121.223 -0.028 0.000 2.346 187 L HA 0.484 4.824 4.340 0.001 0.000 0.274 187 L C -0.321 176.544 176.870 -0.008 0.000 1.007 187 L CA -1.018 53.801 54.840 -0.035 0.000 0.818 187 L CB 2.047 44.092 42.059 -0.024 0.000 1.284 187 L HN -0.059 nan 8.230 nan 0.000 0.424 188 K N 3.360 123.748 120.400 -0.020 0.000 2.268 188 K HA 0.394 4.715 4.320 0.001 0.000 0.276 188 K C -0.592 176.012 176.600 0.006 0.000 1.080 188 K CA -0.389 55.892 56.287 -0.010 0.000 0.910 188 K CB 0.880 33.361 32.500 -0.031 0.000 1.163 188 K HN 0.416 nan 8.250 nan 0.000 0.465 189 M N 7.560 127.173 119.600 0.022 0.000 2.200 189 M HA 0.317 4.798 4.480 0.001 0.000 0.355 189 M C -2.179 174.117 176.300 -0.007 0.000 1.283 189 M CA -1.759 53.544 55.300 0.006 0.000 1.124 189 M CB 0.595 33.191 32.600 -0.005 0.000 1.625 189 M HN 0.459 nan 8.290 nan 0.000 0.463 190 P HA 0.124 nan 4.420 nan 0.000 0.274 190 P C -0.846 176.514 177.300 0.099 0.000 1.231 190 P CA -0.131 62.968 63.100 -0.003 0.000 0.790 190 P CB 0.469 32.137 31.700 -0.054 0.000 0.951 191 E N 0.636 120.934 120.200 0.163 0.000 2.397 191 E HA 0.106 4.457 4.350 0.001 0.000 0.254 191 E C -0.046 176.773 176.600 0.364 0.000 1.231 191 E CA -0.578 55.976 56.400 0.256 0.000 0.954 191 E CB 0.119 29.996 29.700 0.295 0.000 1.024 191 E HN 0.414 nan 8.360 nan 0.000 0.481 192 F N 3.069 123.127 119.950 0.180 0.000 2.612 192 F HA -0.083 4.444 4.527 0.001 0.000 0.389 192 F C 0.812 176.694 175.800 0.137 0.000 1.055 192 F CA 0.831 58.884 58.000 0.087 0.000 1.232 192 F CB 0.178 39.150 39.000 -0.046 0.000 1.044 192 F HN 0.352 nan 8.300 nan 0.000 0.560 193 H N 3.810 122.519 119.070 -0.601 0.000 2.933 193 H HA 0.434 4.990 4.556 0.001 0.000 0.310 193 H C -1.917 172.883 175.328 -0.880 0.000 1.351 193 H CA -1.251 54.492 56.048 -0.509 0.000 1.137 193 H CB 0.697 30.278 29.762 -0.301 0.000 1.853 193 H HN 0.449 nan 8.280 nan 0.000 0.539 194 F N 0.007 119.882 119.950 -0.125 0.000 2.522 194 F HA 0.452 4.980 4.527 0.001 0.000 0.324 194 F C 0.134 175.854 175.800 -0.133 0.000 1.077 194 F CA -0.699 57.202 58.000 -0.165 0.000 0.944 194 F CB 2.250 41.222 39.000 -0.046 0.000 1.175 194 F HN 0.398 nan 8.300 nan 0.000 0.468 195 E N 1.713 121.927 120.200 0.023 0.000 2.185 195 E HA 0.233 4.583 4.350 0.001 0.000 0.261 195 E C -1.519 175.055 176.600 -0.043 0.000 0.879 195 E CA -0.883 55.471 56.400 -0.077 0.000 0.756 195 E CB 1.550 31.209 29.700 -0.069 0.000 1.152 195 E HN 0.435 nan 8.360 nan 0.000 0.416 196 D N 2.249 122.559 120.400 -0.151 0.000 2.264 196 D HA 0.239 4.880 4.640 0.001 0.000 0.250 196 D C -0.414 175.722 176.300 -0.274 0.000 1.113 196 D CA 0.168 54.099 54.000 -0.116 0.000 0.871 196 D CB 0.787 41.530 40.800 -0.095 0.000 1.167 196 D HN 0.369 nan 8.370 nan 0.000 0.447 197 H N 1.542 120.562 119.070 -0.083 0.000 2.679 197 H HA 0.401 4.958 4.556 0.001 0.000 0.360 197 H C -0.395 174.893 175.328 -0.067 0.000 1.105 197 H CA -0.589 55.398 56.048 -0.102 0.000 1.196 197 H CB 2.531 32.209 29.762 -0.140 0.000 1.636 197 H HN 0.203 nan 8.280 nan 0.000 0.531 198 R N 3.714 124.236 120.500 0.037 0.000 2.476 198 R HA 0.453 4.793 4.340 0.001 0.000 0.305 198 R C -1.265 175.052 176.300 0.028 0.000 0.965 198 R CA -0.582 55.552 56.100 0.057 0.000 0.867 198 R CB 0.903 31.252 30.300 0.082 0.000 1.176 198 R HN 0.530 nan 8.270 nan 0.000 0.447 199 I N 3.584 124.203 120.570 0.081 0.000 2.378 199 I HA 0.326 4.496 4.170 0.001 0.000 0.291 199 I C -0.434 175.795 176.117 0.186 0.000 0.992 199 I CA -0.538 60.816 61.300 0.091 0.000 1.154 199 I CB 2.028 40.072 38.000 0.073 0.000 1.315 199 I HN 0.515 nan 8.210 nan 0.000 0.448 200 E N 5.388 125.713 120.200 0.208 0.000 2.256 200 E HA 0.606 4.956 4.350 0.001 0.000 0.268 200 E C -1.430 175.291 176.600 0.201 0.000 0.877 200 E CA -0.704 55.829 56.400 0.221 0.000 0.757 200 E CB 3.352 33.202 29.700 0.251 0.000 1.183 200 E HN 0.207 nan 8.360 nan 0.000 0.418 201 V N 2.745 122.760 119.914 0.169 0.000 2.680 201 V HA 0.397 4.517 4.120 0.001 0.000 0.309 201 V C -0.502 175.685 176.094 0.156 0.000 1.052 201 V CA -0.787 61.614 62.300 0.168 0.000 0.908 201 V CB 2.090 34.008 31.823 0.159 0.000 1.001 201 V HN 0.520 nan 8.190 nan 0.000 0.431 202 K N 3.030 123.533 120.400 0.172 0.000 2.413 202 K HA 0.428 4.748 4.320 0.001 0.000 0.257 202 K C -0.483 176.212 176.600 0.158 0.000 0.946 202 K CA -0.516 55.850 56.287 0.131 0.000 0.823 202 K CB 1.505 34.056 32.500 0.085 0.000 1.109 202 K HN 0.818 nan 8.250 nan 0.000 0.427 203 E N 4.046 124.314 120.200 0.113 0.000 2.070 203 E HA 0.054 4.404 4.350 0.001 0.000 0.282 203 E C 0.291 176.818 176.600 -0.121 0.000 1.104 203 E CA -0.322 56.041 56.400 -0.060 0.000 0.876 203 E CB 0.833 30.521 29.700 -0.021 0.000 1.055 203 E HN 0.458 nan 8.360 nan 0.000 0.401 204 V N 4.091 123.906 119.914 -0.165 0.000 2.331 204 V HA -0.079 4.041 4.120 0.001 0.000 0.242 204 V C 0.850 176.879 176.094 -0.108 0.000 1.034 204 V CA 1.092 63.335 62.300 -0.095 0.000 1.027 204 V CB -0.090 31.702 31.823 -0.052 0.000 0.667 204 V HN 0.686 nan 8.190 nan 0.000 0.457 205 Q N 0.349 120.066 119.800 -0.139 0.000 2.337 205 Q HA 0.279 4.620 4.340 0.001 0.000 0.270 205 Q C -0.453 175.433 176.000 -0.189 0.000 1.043 205 Q CA -0.664 55.084 55.803 -0.093 0.000 0.794 205 Q CB 1.543 30.310 28.738 0.048 0.000 1.281 205 Q HN 0.282 nan 8.270 nan 0.000 0.446 206 K N 2.049 122.377 120.400 -0.121 0.000 2.404 206 K HA -0.096 4.224 4.320 0.001 0.000 0.271 206 K C 0.623 177.177 176.600 -0.077 0.000 1.130 206 K CA 1.540 57.770 56.287 -0.096 0.000 1.181 206 K CB -0.385 32.092 32.500 -0.039 0.000 0.840 206 K HN 0.958 nan 8.250 nan 0.000 0.483 207 G N 3.562 112.335 108.800 -0.045 0.000 2.180 207 G HA2 -0.299 3.661 3.960 0.001 0.000 0.263 207 G HA3 -0.299 3.661 3.960 0.001 0.000 0.263 207 G C 0.635 175.571 174.900 0.060 0.000 0.989 207 G CA 0.862 46.022 45.100 0.101 0.000 0.692 207 G HN 0.694 nan 8.290 nan 0.000 0.526 208 K N -1.263 119.071 120.400 -0.109 0.000 2.485 208 K HA 0.156 4.477 4.320 0.001 0.000 0.200 208 K C 0.134 176.527 176.600 -0.344 0.000 1.344 208 K CA 0.514 56.704 56.287 -0.161 0.000 0.948 208 K CB 0.755 33.191 32.500 -0.106 0.000 1.454 208 K HN 0.514 nan 8.250 nan 0.000 0.502 209 H N -0.569 118.350 119.070 -0.250 0.000 2.609 209 H HA 0.415 4.971 4.556 0.001 0.000 0.344 209 H C -1.334 173.764 175.328 -0.385 0.000 1.040 209 H CA -0.446 55.499 56.048 -0.171 0.000 1.216 209 H CB 1.186 30.883 29.762 -0.109 0.000 1.529 209 H HN -0.076 nan 8.280 nan 0.000 0.519 210 Y N 0.353 120.727 120.300 0.123 0.000 2.602 210 Y HA 0.423 4.973 4.550 0.000 0.000 0.342 210 Y C -0.087 175.867 175.900 0.090 0.000 1.029 210 Y CA -0.971 57.183 58.100 0.090 0.000 1.080 210 Y CB 2.017 40.517 38.460 0.067 0.000 1.284 210 Y HN 0.507 nan 8.280 nan 0.000 0.485 211 E N 1.202 121.549 120.200 0.245 0.000 2.248 211 E HA 0.376 4.727 4.350 0.001 0.000 0.267 211 E C -1.560 175.147 176.600 0.178 0.000 0.877 211 E CA -1.045 55.458 56.400 0.172 0.000 0.759 211 E CB 2.706 32.477 29.700 0.117 0.000 1.182 211 E HN 0.467 nan 8.360 nan 0.000 0.418 212 Q N 2.603 122.495 119.800 0.154 0.000 2.337 212 Q HA 0.331 4.672 4.340 0.001 0.000 0.270 212 Q C -1.977 174.123 176.000 0.166 0.000 1.043 212 Q CA -0.817 55.077 55.803 0.151 0.000 0.794 212 Q CB 1.533 30.340 28.738 0.114 0.000 1.281 212 Q HN 0.608 nan 8.270 nan 0.000 0.446 213 Y N 2.134 122.465 120.300 0.051 0.000 2.393 213 Y HA 0.556 5.106 4.550 0.001 0.000 0.341 213 Y C -1.351 174.571 175.900 0.036 0.000 0.988 213 Y CA -0.578 57.540 58.100 0.030 0.000 1.078 213 Y CB 1.787 40.265 38.460 0.029 0.000 1.203 213 Y HN 0.720 nan 8.280 nan 0.000 0.453 214 E N 4.032 123.757 120.200 -0.792 0.000 2.292 214 E HA 0.769 5.119 4.350 0.001 0.000 0.272 214 E C -1.910 174.202 176.600 -0.813 0.000 0.881 214 E CA -1.066 54.938 56.400 -0.659 0.000 0.754 214 E CB 1.690 31.246 29.700 -0.239 0.000 1.201 214 E HN 0.852 nan 8.360 nan 0.000 0.425 215 A N 2.298 124.802 122.820 -0.527 0.000 2.355 215 A HA 0.900 5.220 4.320 0.001 0.000 0.317 215 A C -1.267 176.191 177.584 -0.210 0.000 1.094 215 A CA -0.160 51.709 52.037 -0.280 0.000 0.764 215 A CB 1.683 20.619 19.000 -0.108 0.000 1.230 215 A HN 0.588 nan 8.150 nan 0.000 0.448 216 A N 1.031 123.719 122.820 -0.220 0.000 2.486 216 A HA 0.770 5.091 4.320 0.001 0.000 0.300 216 A C -0.754 176.648 177.584 -0.304 0.000 1.048 216 A CA -0.063 51.738 52.037 -0.393 0.000 0.696 216 A CB 1.455 20.118 19.000 -0.562 0.000 1.278 216 A HN 2.295 nan 8.150 nan 0.000 0.405 217 V N -0.760 118.950 119.914 -0.340 0.000 2.686 217 V HA 0.940 5.061 4.120 0.001 0.000 0.306 217 V C -0.115 175.778 176.094 -0.335 0.000 1.065 217 V CA -0.283 61.849 62.300 -0.279 0.000 0.894 217 V CB 1.175 32.899 31.823 -0.165 0.000 1.004 217 V HN 2.023 nan 8.190 nan 0.000 0.424 218 A N 5.607 128.147 122.820 -0.467 0.000 2.292 218 A HA 1.030 5.350 4.320 0.001 0.000 0.319 218 A C 0.054 177.456 177.584 -0.303 0.000 1.206 218 A CA -0.584 51.174 52.037 -0.465 0.000 0.835 218 A CB 0.975 19.334 19.000 -1.067 0.000 1.164 218 A HN 1.433 nan 8.150 nan 0.000 0.505 219 R N 0.784 121.196 120.500 -0.146 0.000 2.733 219 R HA 0.632 4.972 4.340 0.001 0.000 0.272 219 R C -1.690 174.615 176.300 0.009 0.000 1.029 219 R CA -0.843 55.185 56.100 -0.120 0.000 0.888 219 R CB 0.511 30.800 30.300 -0.019 0.000 1.251 219 R HN 0.441 nan 8.270 nan 0.000 0.464 223 A N 0.887 123.714 122.820 0.012 0.000 1.972 223 A HA 0.341 4.661 4.320 0.001 0.000 0.219 223 A C 1.265 178.848 177.584 -0.002 0.000 1.169 223 A CA 1.799 53.832 52.037 -0.006 0.000 0.635 223 A CB -0.077 18.901 19.000 -0.036 0.000 0.810 223 A HN 0.254 nan 8.150 nan 0.000 0.446 224 A N 1.186 124.008 122.820 0.003 0.000 2.431 224 A HA 0.592 4.912 4.320 0.001 0.000 0.318 224 A C -2.365 175.239 177.584 0.032 0.000 1.330 224 A CA -1.365 50.678 52.037 0.010 0.000 0.804 224 A CB 0.131 19.130 19.000 -0.001 0.000 1.135 224 A HN 0.300 nan 8.150 nan 0.000 0.483 225 P HA 0.274 nan 4.420 nan 0.000 0.274 225 P C 0.187 177.509 177.300 0.037 0.000 1.231 225 P CA -0.055 63.069 63.100 0.039 0.000 0.790 225 P CB 1.283 33.000 31.700 0.028 0.000 0.951 226 S N 0.654 116.380 115.700 0.042 0.000 2.617 226 S HA 0.181 4.652 4.470 0.001 0.000 0.269 226 S C 0.686 175.291 174.600 0.008 0.000 1.292 226 S CA -0.488 57.736 58.200 0.040 0.000 1.010 226 S CB 0.288 63.525 63.200 0.061 0.000 0.944 226 S HN 0.396 nan 8.310 nan 0.000 0.536 227 K N 2.651 123.053 120.400 0.003 0.000 2.387 227 K HA 0.331 4.651 4.320 0.001 0.000 0.203 227 K C 0.270 176.843 176.600 -0.046 0.000 1.030 227 K CA 0.074 56.351 56.287 -0.018 0.000 1.099 227 K CB 0.201 32.696 32.500 -0.008 0.000 0.863 227 K HN 0.547 nan 8.250 nan 0.000 0.529 228 L N -0.537 120.641 121.223 -0.075 0.000 2.858 228 L HA 0.257 4.598 4.340 0.001 0.000 0.251 228 L C 0.797 177.484 176.870 -0.305 0.000 1.149 228 L CA -0.051 54.680 54.840 -0.182 0.000 0.955 228 L CB 0.767 42.706 42.059 -0.200 0.000 1.289 228 L HN 0.270 nan 8.230 nan 0.000 0.542 229 G N 0.227 108.906 108.800 -0.201 0.000 2.176 229 G HA2 -0.241 3.719 3.960 0.001 0.000 0.252 229 G HA3 -0.241 3.719 3.960 0.001 0.000 0.252 229 G C 0.207 174.941 174.900 -0.276 0.000 1.024 229 G CA -0.065 44.913 45.100 -0.203 0.000 0.755 229 G HN 0.374 nan 8.290 nan 0.000 0.507 230 H N -0.162 118.826 119.070 -0.136 0.000 2.603 230 H HA 0.312 4.869 4.556 0.001 0.000 0.370 230 H C 1.254 176.456 175.328 -0.210 0.000 1.225 230 H CA -0.135 55.805 56.048 -0.180 0.000 1.410 230 H CB 0.555 30.259 29.762 -0.097 0.000 1.495 230 H HN 0.349 nan 8.280 nan 0.000 0.602 231 H N 0.000 119.053 119.070 -0.029 0.000 2.539 231 H HA 0.000 4.556 4.556 0.001 0.000 0.296 231 H CA 0.000 55.913 56.048 -0.225 0.000 1.023 231 H CB 0.000 29.294 29.762 -0.780 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496