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 3cfh_1_A 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 0.000 174.716 174.600 0.194 0.000 1.055 66 S CA 0.000 58.276 58.200 0.127 0.000 1.107 66 S CB 0.000 63.407 63.200 0.346 0.000 0.593 67 K N 0.930 121.329 120.400 -0.003 0.000 2.439 67 K HA 0.055 4.395 4.320 0.033 0.000 0.197 67 K C 1.620 178.059 176.600 -0.269 0.000 1.041 67 K CA 0.939 56.957 56.287 -0.448 0.000 0.970 67 K CB -0.448 31.207 32.500 -1.409 0.000 0.773 67 K HN 0.607 nan 8.250 nan 0.000 0.479 68 T N 0.576 115.213 114.554 0.138 0.000 2.915 68 T HA -0.052 4.318 4.350 0.033 0.000 0.269 68 T C 0.494 175.080 174.700 -0.189 0.000 1.071 68 T CA 0.772 62.916 62.100 0.072 0.000 1.132 68 T CB -0.167 68.755 68.868 0.090 0.000 0.878 68 T HN 0.057 nan 8.240 nan 0.000 0.479 69 F N 1.905 121.923 119.950 0.113 0.000 2.467 69 F HA 0.497 5.069 4.527 0.075 0.000 0.349 69 F C 0.013 175.811 175.800 -0.004 0.000 1.182 69 F CA -0.744 57.296 58.000 0.066 0.000 1.279 69 F CB -0.343 38.694 39.000 0.060 0.000 1.626 69 F HN -0.022 nan 8.300 nan 0.000 0.596 70 I N 1.529 122.163 120.570 0.107 0.000 2.656 70 I HA 0.261 4.450 4.170 0.033 0.000 0.292 70 I C -0.519 175.620 176.117 0.038 0.000 1.144 70 I CA -1.096 60.197 61.300 -0.011 0.000 1.038 70 I CB 2.565 40.502 38.000 -0.104 0.000 1.244 70 I HN 0.146 nan 8.210 nan 0.000 0.420 71 K N 5.428 125.788 120.400 -0.067 0.000 2.262 71 K HA 0.370 4.709 4.320 0.033 0.000 0.282 71 K C -1.617 174.910 176.600 -0.121 0.000 1.066 71 K CA -0.301 55.975 56.287 -0.018 0.000 0.901 71 K CB 0.548 33.033 32.500 -0.024 0.000 1.089 71 K HN 0.395 nan 8.250 nan 0.000 0.476 72 Y N 3.510 123.775 120.300 -0.059 0.000 2.326 72 Y HA 0.201 4.779 4.550 0.046 0.000 0.337 72 Y C 0.412 176.257 175.900 -0.091 0.000 1.023 72 Y CA -0.510 57.531 58.100 -0.099 0.000 1.143 72 Y CB 1.381 39.772 38.460 -0.115 0.000 1.183 72 Y HN 0.343 nan 8.280 nan 0.000 0.485 73 V N -0.756 119.146 119.914 -0.020 0.000 3.177 73 V HA 0.647 4.787 4.120 0.033 0.000 0.319 73 V C 0.425 176.495 176.094 -0.040 0.000 1.125 73 V CA -0.994 61.297 62.300 -0.015 0.000 1.029 73 V CB 1.554 33.365 31.823 -0.020 0.000 1.119 73 V HN 0.804 nan 8.190 nan 0.000 0.452 74 S N 0.683 116.394 115.700 0.018 0.000 3.561 74 S HA -0.128 4.362 4.470 0.033 0.000 0.318 74 S C 1.303 175.952 174.600 0.081 0.000 1.181 74 S CA 1.513 59.761 58.200 0.080 0.000 0.916 74 S CB -1.719 61.577 63.200 0.161 0.000 0.966 74 S HN 2.826 nan 8.310 nan 0.000 0.550 75 G N 0.109 108.930 108.800 0.035 0.000 2.225 75 G HA2 -0.311 3.669 3.960 0.033 0.000 0.267 75 G HA3 -0.311 3.669 3.960 0.033 0.000 0.267 75 G C -0.008 174.880 174.900 -0.019 0.000 1.024 75 G CA 0.363 45.477 45.100 0.024 0.000 0.784 75 G HN 0.802 nan 8.290 nan 0.000 0.507 76 I N 2.296 122.810 120.570 -0.093 0.000 2.452 76 I HA 0.220 4.410 4.170 0.033 0.000 0.287 76 I C -1.196 174.804 176.117 -0.194 0.000 1.079 76 I CA -1.967 59.219 61.300 -0.189 0.000 1.387 76 I CB 0.834 38.618 38.000 -0.360 0.000 1.404 76 I HN -0.023 nan 8.210 nan 0.000 0.522 77 P HA 0.012 nan 4.420 nan 0.000 0.271 77 P C -0.862 176.124 177.300 -0.524 0.000 1.218 77 P CA -0.189 62.739 63.100 -0.286 0.000 0.780 77 P CB 0.811 32.413 31.700 -0.164 0.000 0.901 78 D N 1.768 121.781 120.400 -0.644 0.000 2.467 78 D HA 0.025 4.684 4.640 0.033 0.000 0.220 78 D C 0.718 176.745 176.300 -0.454 0.000 1.103 78 D CA -0.627 52.819 54.000 -0.923 0.000 0.886 78 D CB -0.041 40.254 40.800 -0.842 0.000 1.025 78 D HN 0.266 nan 8.370 nan 0.000 0.514 79 Y N 3.916 123.863 120.300 -0.589 0.000 2.256 79 Y HA -0.217 4.360 4.550 0.046 0.000 0.288 79 Y C 1.005 176.477 175.900 -0.714 0.000 1.155 79 Y CA 1.718 59.422 58.100 -0.660 0.000 1.203 79 Y CB -0.099 37.843 38.460 -0.863 0.000 0.980 79 Y HN 0.335 nan 8.280 nan 0.000 0.530 80 F N -0.119 119.599 119.950 -0.388 0.000 2.118 80 F HA -0.016 4.520 4.527 0.014 0.000 0.293 80 F C 2.281 177.892 175.800 -0.316 0.000 1.102 80 F CA 1.308 58.947 58.000 -0.602 0.000 1.247 80 F CB -0.704 37.941 39.000 -0.591 0.000 1.017 80 F HN -0.231 nan 8.300 nan 0.000 0.475 81 K N 0.250 120.690 120.400 0.067 0.000 2.097 81 K HA -0.184 4.155 4.320 0.033 0.000 0.206 81 K C 1.981 178.629 176.600 0.080 0.000 1.049 81 K CA 1.304 57.715 56.287 0.208 0.000 0.933 81 K CB -0.383 32.187 32.500 0.117 0.000 0.717 81 K HN 0.381 nan 8.250 nan 0.000 0.442 82 Q N 0.271 119.998 119.800 -0.122 0.000 2.234 82 Q HA -0.117 4.243 4.340 0.033 0.000 0.206 82 Q C 1.859 177.746 176.000 -0.188 0.000 0.980 82 Q CA 1.305 57.017 55.803 -0.151 0.000 0.869 82 Q CB -0.001 28.605 28.738 -0.219 0.000 0.912 82 Q HN 0.193 nan 8.270 nan 0.000 0.436 83 S N 0.056 115.554 115.700 -0.337 0.000 2.515 83 S HA -0.016 4.474 4.470 0.033 0.000 0.231 83 S C 0.138 174.551 174.600 -0.312 0.000 0.987 83 S CA 0.286 58.261 58.200 -0.375 0.000 0.936 83 S CB -0.047 62.900 63.200 -0.422 0.000 0.766 83 S HN 0.156 nan 8.310 nan 0.000 0.528 84 F N 2.273 122.239 119.950 0.026 0.000 2.418 84 F HA 0.271 4.782 4.527 -0.027 0.000 0.341 84 F C -1.051 174.748 175.800 -0.001 0.000 1.120 84 F CA -2.281 55.735 58.000 0.025 0.000 1.232 84 F CB 0.120 39.139 39.000 0.031 0.000 1.175 84 F HN -0.072 nan 8.300 nan 0.000 0.569 85 P HA -0.032 nan 4.420 nan 0.000 0.236 85 P C 0.637 178.055 177.300 0.197 0.000 1.177 85 P CA 0.894 64.135 63.100 0.234 0.000 0.773 85 P CB 0.258 32.029 31.700 0.118 0.000 0.878 86 E N 0.360 120.611 120.200 0.084 0.000 2.110 86 E HA 0.121 4.490 4.350 0.033 0.000 0.193 86 E C 1.386 177.987 176.600 0.003 0.000 0.988 86 E CA 1.290 57.708 56.400 0.030 0.000 0.804 86 E CB -0.734 28.961 29.700 -0.009 0.000 0.745 86 E HN 0.327 nan 8.360 nan 0.000 0.458 87 G N -0.398 108.335 108.800 -0.112 0.000 2.660 87 G HA2 -0.077 3.902 3.960 0.033 0.000 0.215 87 G HA3 -0.077 3.902 3.960 0.033 0.000 0.215 87 G C -0.476 174.340 174.900 -0.139 0.000 1.345 87 G CA -0.427 44.507 45.100 -0.276 0.000 0.877 87 G HN 0.362 nan 8.290 nan 0.000 0.549 88 F N -2.270 117.596 119.950 -0.140 0.000 2.711 88 F HA 0.907 5.440 4.527 0.010 0.000 0.313 88 F C 0.083 175.906 175.800 0.038 0.000 1.141 88 F CA -0.324 57.650 58.000 -0.043 0.000 0.941 88 F CB 1.372 40.366 39.000 -0.011 0.000 1.349 88 F HN 1.264 nan 8.300 nan 0.000 0.464 89 T N -1.243 113.497 114.554 0.311 0.000 2.930 89 T HA 0.744 5.113 4.350 0.033 0.000 0.290 89 T C -1.383 173.543 174.700 0.377 0.000 1.052 89 T CA -0.616 61.549 62.100 0.109 0.000 1.017 89 T CB 2.187 71.061 68.868 0.010 0.000 1.137 89 T HN 1.222 nan 8.240 nan 0.000 0.511 90 W N 0.913 122.242 121.300 0.048 0.000 3.031 90 W HA 0.744 5.419 4.660 0.025 0.000 0.337 90 W C -1.406 175.036 176.519 -0.128 0.000 1.187 90 W CA -1.053 56.301 57.345 0.015 0.000 1.166 90 W CB 1.225 30.757 29.460 0.119 0.000 1.437 90 W HN 1.033 nan 8.180 nan 0.000 0.551 91 E N 2.122 122.508 120.200 0.309 0.000 2.331 91 E HA 0.744 5.113 4.350 0.033 0.000 0.275 91 E C -1.661 175.083 176.600 0.240 0.000 0.895 91 E CA -1.140 55.398 56.400 0.231 0.000 0.753 91 E CB 3.462 33.265 29.700 0.172 0.000 1.216 91 E HN 0.569 nan 8.360 nan 0.000 0.434 92 R N 1.340 121.997 120.500 0.262 0.000 2.594 92 R HA 0.374 4.734 4.340 0.033 0.000 0.265 92 R C -1.644 174.761 176.300 0.176 0.000 1.070 92 R CA -0.393 55.817 56.100 0.183 0.000 0.909 92 R CB 2.644 33.055 30.300 0.186 0.000 1.243 92 R HN 0.668 nan 8.270 nan 0.000 0.455 93 T N 2.376 117.022 114.554 0.153 0.000 2.809 93 T HA 0.332 4.701 4.350 0.033 0.000 0.284 93 T C -0.823 174.013 174.700 0.226 0.000 0.992 93 T CA -0.350 61.860 62.100 0.183 0.000 0.957 93 T CB 1.668 70.612 68.868 0.127 0.000 0.942 93 T HN 0.433 nan 8.240 nan 0.000 0.439 94 T N 3.452 118.133 114.554 0.212 0.000 2.749 94 T HA 0.507 4.877 4.350 0.033 0.000 0.287 94 T C 0.420 175.195 174.700 0.125 0.000 0.970 94 T CA -0.697 61.474 62.100 0.119 0.000 0.980 94 T CB 0.668 69.567 68.868 0.053 0.000 0.924 94 T HN 0.699 nan 8.240 nan 0.000 0.456 95 T N 1.735 116.297 114.554 0.014 0.000 2.758 95 T HA 0.560 4.929 4.350 0.033 0.000 0.285 95 T C -0.602 173.962 174.700 -0.228 0.000 0.981 95 T CA -0.725 61.288 62.100 -0.145 0.000 0.965 95 T CB 0.154 68.993 68.868 -0.049 0.000 0.927 95 T HN 0.409 nan 8.240 nan 0.000 0.448 96 Y N 1.863 121.990 120.300 -0.287 0.000 2.320 96 Y HA 0.250 4.819 4.550 0.032 0.000 0.324 96 Y C 1.931 177.735 175.900 -0.159 0.000 1.190 96 Y CA -0.855 57.167 58.100 -0.130 0.000 1.215 96 Y CB 1.394 39.815 38.460 -0.065 0.000 1.221 96 Y HN 0.841 nan 8.280 nan 0.000 0.486 97 E N -0.123 120.120 120.200 0.072 0.000 2.338 97 E HA -0.193 4.177 4.350 0.033 0.000 0.197 97 E C 0.336 176.947 176.600 0.019 0.000 1.007 97 E CA 1.450 57.865 56.400 0.025 0.000 0.849 97 E CB -0.090 29.635 29.700 0.042 0.000 0.774 97 E HN 0.759 nan 8.360 nan 0.000 0.506 98 D N -0.424 120.003 120.400 0.045 0.000 2.340 98 D HA 0.118 4.778 4.640 0.033 0.000 0.217 98 D C 1.265 177.539 176.300 -0.043 0.000 1.081 98 D CA 0.425 54.435 54.000 0.017 0.000 0.842 98 D CB 0.608 41.437 40.800 0.047 0.000 0.934 98 D HN 0.344 nan 8.370 nan 0.000 0.511 99 G N -0.817 107.907 108.800 -0.126 0.000 2.201 99 G HA2 -0.126 3.854 3.960 0.033 0.000 0.212 99 G HA3 -0.126 3.854 3.960 0.033 0.000 0.212 99 G C 0.649 175.306 174.900 -0.405 0.000 0.994 99 G CA -0.174 44.798 45.100 -0.214 0.000 0.644 99 G HN 0.735 nan 8.290 nan 0.000 0.508 100 G N -0.280 108.206 108.800 -0.522 0.000 2.527 100 G HA2 0.560 4.539 3.960 0.033 0.000 0.248 100 G HA3 0.560 4.539 3.960 0.033 0.000 0.248 100 G C -0.650 173.722 174.900 -0.880 0.000 1.231 100 G CA -0.288 44.154 45.100 -1.098 0.000 0.838 100 G HN 0.378 nan 8.290 nan 0.000 0.570 101 F N 0.371 119.961 119.950 -0.599 0.000 2.556 101 F HA 0.454 5.000 4.527 0.032 0.000 0.314 101 F C -0.266 175.571 175.800 0.062 0.000 1.106 101 F CA -1.002 56.935 58.000 -0.105 0.000 0.911 101 F CB 2.474 41.436 39.000 -0.063 0.000 1.190 101 F HN 0.186 nan 8.300 nan 0.000 0.448 102 L N 3.303 124.799 121.223 0.455 0.000 2.372 102 L HA 0.573 4.933 4.340 0.033 0.000 0.274 102 L C -1.075 175.989 176.870 0.324 0.000 0.988 102 L CA 0.025 55.133 54.840 0.447 0.000 0.833 102 L CB 1.447 43.848 42.059 0.570 0.000 1.236 102 L HN 0.617 nan 8.230 nan 0.000 0.410 103 T N 3.991 118.695 114.554 0.251 0.000 2.823 103 T HA 0.848 5.218 4.350 0.033 0.000 0.279 103 T C -0.293 174.514 174.700 0.178 0.000 0.998 103 T CA -0.403 61.813 62.100 0.193 0.000 0.994 103 T CB 1.790 70.736 68.868 0.129 0.000 0.960 103 T HN 0.754 nan 8.240 nan 0.000 0.448 104 A N 2.450 125.387 122.820 0.195 0.000 2.475 104 A HA 0.726 5.066 4.320 0.033 0.000 0.301 104 A C -1.296 176.315 177.584 0.046 0.000 1.059 104 A CA -0.729 51.390 52.037 0.136 0.000 0.710 104 A CB 1.408 20.547 19.000 0.231 0.000 1.288 104 A HN 0.896 nan 8.150 nan 0.000 0.408 105 H N 1.848 120.799 119.070 -0.199 0.000 2.600 105 H HA 0.569 5.146 4.556 0.034 0.000 0.357 105 H C -1.548 173.440 175.328 -0.565 0.000 1.106 105 H CA -0.240 55.610 56.048 -0.331 0.000 1.193 105 H CB 1.838 31.496 29.762 -0.173 0.000 1.594 105 H HN 0.701 nan 8.280 nan 0.000 0.526 106 Q N 3.554 122.434 119.800 -1.533 0.000 2.372 106 Q HA 0.208 4.567 4.340 0.033 0.000 0.273 106 Q C -1.663 173.730 176.000 -1.012 0.000 1.078 106 Q CA -0.709 54.324 55.803 -1.283 0.000 0.806 106 Q CB 2.411 29.991 28.738 -1.930 0.000 1.332 106 Q HN 0.802 nan 8.270 nan 0.000 0.435 107 D N 1.840 121.932 120.400 -0.514 0.000 2.391 107 D HA 0.399 5.058 4.640 0.033 0.000 0.245 107 D C -1.263 174.907 176.300 -0.217 0.000 1.069 107 D CA -0.134 53.693 54.000 -0.289 0.000 0.831 107 D CB 1.623 42.367 40.800 -0.092 0.000 1.204 107 D HN 0.374 nan 8.370 nan 0.000 0.503 108 T N 2.277 116.644 114.554 -0.311 0.000 2.786 108 T HA 0.429 4.798 4.350 0.033 0.000 0.283 108 T C -0.492 174.121 174.700 -0.146 0.000 0.992 108 T CA -0.415 61.529 62.100 -0.260 0.000 0.954 108 T CB 1.318 69.689 68.868 -0.827 0.000 0.934 108 T HN 0.169 nan 8.240 nan 0.000 0.440 109 S N 2.153 117.889 115.700 0.059 0.000 2.599 109 S HA 0.710 5.200 4.470 0.033 0.000 0.294 109 S C -1.229 173.475 174.600 0.174 0.000 1.094 109 S CA -0.751 57.516 58.200 0.111 0.000 0.931 109 S CB 1.657 64.890 63.200 0.055 0.000 1.093 109 S HN 0.597 nan 8.310 nan 0.000 0.488 110 L N 2.421 123.753 121.223 0.182 0.000 2.287 110 L HA 0.654 5.013 4.340 0.033 0.000 0.287 110 L C -1.212 175.671 176.870 0.021 0.000 1.022 110 L CA -0.101 54.769 54.840 0.049 0.000 0.814 110 L CB 1.127 43.181 42.059 -0.008 0.000 1.217 110 L HN 0.544 nan 8.230 nan 0.000 0.420 111 D N 4.299 124.691 120.400 -0.014 0.000 2.438 111 D HA 0.571 5.231 4.640 0.033 0.000 0.257 111 D C 0.688 176.973 176.300 -0.025 0.000 1.148 111 D CA 0.839 54.832 54.000 -0.011 0.000 0.902 111 D CB 0.799 41.593 40.800 -0.010 0.000 1.062 111 D HN 0.895 nan 8.370 nan 0.000 0.518 112 G N 4.339 113.125 108.800 -0.023 0.000 2.687 112 G HA2 -0.276 3.704 3.960 0.033 0.000 0.303 112 G HA3 -0.276 3.704 3.960 0.033 0.000 0.303 112 G C 0.048 174.920 174.900 -0.046 0.000 1.209 112 G CA 0.652 45.735 45.100 -0.028 0.000 0.968 112 G HN 0.700 nan 8.290 nan 0.000 0.549 116 V N 2.218 122.077 119.914 -0.091 0.000 2.409 116 V HA 0.523 4.663 4.120 0.033 0.000 0.291 116 V C -1.142 175.008 176.094 0.094 0.000 1.020 116 V CA -0.630 61.621 62.300 -0.081 0.000 0.848 116 V CB 1.561 33.376 31.823 -0.014 0.000 0.990 116 V HN 0.374 nan 8.190 nan 0.000 0.430 117 Y N 3.047 123.354 120.300 0.011 0.000 2.341 117 Y HA 0.618 5.181 4.550 0.023 0.000 0.337 117 Y C 0.310 176.191 175.900 -0.032 0.000 1.014 117 Y CA -1.942 56.150 58.100 -0.014 0.000 1.111 117 Y CB 1.523 40.006 38.460 0.037 0.000 1.194 117 Y HN 0.496 nan 8.280 nan 0.000 0.462 118 K N 3.170 123.619 120.400 0.082 0.000 2.413 118 K HA 0.707 5.046 4.320 0.033 0.000 0.257 118 K C -1.432 175.133 176.600 -0.058 0.000 0.946 118 K CA -0.771 55.527 56.287 0.019 0.000 0.823 118 K CB 2.320 34.826 32.500 0.009 0.000 1.109 118 K HN 0.350 nan 8.250 nan 0.000 0.427 119 V N 2.504 122.397 119.914 -0.035 0.000 2.540 119 V HA 0.413 4.553 4.120 0.033 0.000 0.302 119 V C -0.498 175.578 176.094 -0.030 0.000 1.035 119 V CA -1.043 61.204 62.300 -0.088 0.000 0.873 119 V CB 1.753 33.550 31.823 -0.044 0.000 0.992 119 V HN 0.647 nan 8.190 nan 0.000 0.428 120 K N 4.699 125.080 120.400 -0.032 0.000 2.292 120 K HA 0.708 5.048 4.320 0.033 0.000 0.257 120 K C -1.477 175.139 176.600 0.027 0.000 0.940 120 K CA -0.722 55.573 56.287 0.012 0.000 0.811 120 K CB 2.199 34.716 32.500 0.028 0.000 1.120 120 K HN 0.439 nan 8.250 nan 0.000 0.428 121 I N 4.357 124.955 120.570 0.046 0.000 2.498 121 I HA 0.409 4.598 4.170 0.033 0.000 0.290 121 I C -0.651 175.515 176.117 0.081 0.000 1.032 121 I CA -0.719 60.628 61.300 0.078 0.000 1.073 121 I CB 1.538 39.589 38.000 0.085 0.000 1.251 121 I HN 0.509 nan 8.210 nan 0.000 0.426 122 L N 5.217 126.503 121.223 0.105 0.000 2.406 122 L HA 0.646 5.006 4.340 0.033 0.000 0.270 122 L C 0.168 177.138 176.870 0.166 0.000 0.982 122 L CA -0.396 54.507 54.840 0.106 0.000 0.843 122 L CB 2.161 44.262 42.059 0.070 0.000 1.225 122 L HN 0.730 nan 8.230 nan 0.000 0.412 123 G N 2.014 110.937 108.800 0.205 0.000 2.416 123 G HA2 0.688 4.667 3.960 0.033 0.000 0.329 123 G HA3 0.688 4.667 3.960 0.033 0.000 0.329 123 G C -1.134 173.957 174.900 0.319 0.000 1.173 123 G CA -0.396 44.917 45.100 0.354 0.000 0.929 123 G HN 0.694 nan 8.290 nan 0.000 0.475 124 N N -0.421 118.446 118.700 0.279 0.000 2.708 124 N HA 0.310 5.069 4.740 0.033 0.000 0.257 124 N C 0.121 175.646 175.510 0.025 0.000 1.373 124 N CA -0.932 52.218 53.050 0.168 0.000 0.843 124 N CB 1.004 39.550 38.487 0.099 0.000 1.503 124 N HN 0.336 nan 8.380 nan 0.000 0.504 125 N N -1.814 116.924 118.700 0.064 0.000 2.753 125 N HA -0.180 4.580 4.740 0.033 0.000 0.251 125 N C -1.212 174.248 175.510 -0.083 0.000 1.097 125 N CA 0.697 53.758 53.050 0.018 0.000 0.786 125 N CB -1.202 37.343 38.487 0.097 0.000 1.137 125 N HN 0.498 nan 8.380 nan 0.000 0.566 126 F N 1.891 121.851 119.950 0.017 0.000 2.538 126 F HA 0.197 4.743 4.527 0.032 0.000 0.371 126 F C -1.281 174.503 175.800 -0.028 0.000 1.087 126 F CA -1.226 56.745 58.000 -0.047 0.000 1.250 126 F CB 0.079 39.023 39.000 -0.095 0.000 1.110 126 F HN -0.124 nan 8.300 nan 0.000 0.570 127 P HA 0.076 nan 4.420 nan 0.000 0.268 127 P C 0.072 177.415 177.300 0.072 0.000 1.204 127 P CA 0.013 63.157 63.100 0.075 0.000 0.768 127 P CB 0.977 32.706 31.700 0.049 0.000 0.842 128 A N 3.599 126.450 122.820 0.052 0.000 2.019 128 A HA -0.183 4.157 4.320 0.033 0.000 0.219 128 A C 1.500 179.097 177.584 0.021 0.000 1.164 128 A CA 1.787 53.845 52.037 0.036 0.000 0.644 128 A CB -0.806 18.211 19.000 0.028 0.000 0.805 128 A HN 0.656 nan 8.150 nan 0.000 0.449 129 D N -0.576 119.837 120.400 0.021 0.000 2.354 129 D HA 0.114 4.773 4.640 0.033 0.000 0.209 129 D C 1.044 177.349 176.300 0.008 0.000 1.015 129 D CA 0.639 54.646 54.000 0.012 0.000 0.867 129 D CB -0.501 40.306 40.800 0.012 0.000 0.933 129 D HN 0.295 nan 8.370 nan 0.000 0.520 130 G N 2.031 110.841 108.800 0.017 0.000 2.599 130 G HA2 0.240 4.219 3.960 0.033 0.000 0.264 130 G HA3 0.240 4.219 3.960 0.033 0.000 0.264 130 G C -1.345 173.547 174.900 -0.013 0.000 1.200 130 G CA -0.908 44.201 45.100 0.014 0.000 0.896 130 G HN -0.115 nan 8.290 nan 0.000 0.536 131 P HA -0.094 nan 4.420 nan 0.000 0.220 131 P C 1.907 179.150 177.300 -0.096 0.000 1.148 131 P CA 0.567 63.632 63.100 -0.059 0.000 0.803 131 P CB 0.149 31.809 31.700 -0.065 0.000 0.782 132 V N 0.033 119.876 119.914 -0.118 0.000 2.244 132 V HA -0.194 3.945 4.120 0.033 0.000 0.244 132 V C 2.638 178.613 176.094 -0.198 0.000 1.042 132 V CA 1.785 63.948 62.300 -0.228 0.000 1.006 132 V CB -1.062 30.507 31.823 -0.423 0.000 0.641 132 V HN 0.024 nan 8.190 nan 0.000 0.446 133 M N -0.629 118.894 119.600 -0.128 0.000 2.349 133 M HA -0.019 4.480 4.480 0.033 0.000 0.266 133 M C 1.964 178.229 176.300 -0.057 0.000 1.076 133 M CA 1.176 56.425 55.300 -0.086 0.000 1.126 133 M CB -1.005 31.581 32.600 -0.023 0.000 1.392 133 M HN 0.337 nan 8.290 nan 0.000 0.440 134 Q N -0.132 119.638 119.800 -0.050 0.000 2.444 134 Q HA 0.033 4.393 4.340 0.033 0.000 0.206 134 Q C 0.209 176.182 176.000 -0.045 0.000 0.948 134 Q CA 0.033 55.813 55.803 -0.038 0.000 0.946 134 Q CB -0.371 28.350 28.738 -0.029 0.000 1.027 134 Q HN 0.454 nan 8.270 nan 0.000 0.513 135 N N 1.230 119.891 118.700 -0.064 0.000 2.740 135 N HA -0.173 4.586 4.740 0.033 0.000 0.248 135 N C -0.683 174.797 175.510 -0.051 0.000 1.062 135 N CA 0.674 53.689 53.050 -0.059 0.000 0.704 135 N CB -0.750 37.717 38.487 -0.033 0.000 0.968 135 N HN 0.309 nan 8.380 nan 0.000 0.547 136 K N -0.891 119.470 120.400 -0.065 0.000 2.618 136 K HA 0.360 4.700 4.320 0.033 0.000 0.207 136 K C 0.171 176.719 176.600 -0.086 0.000 1.058 136 K CA 0.032 56.282 56.287 -0.062 0.000 1.086 136 K CB 0.732 33.201 32.500 -0.051 0.000 0.827 136 K HN 0.332 nan 8.250 nan 0.000 0.481 137 A N 0.185 122.938 122.820 -0.112 0.000 2.340 137 A HA 0.509 4.849 4.320 0.033 0.000 0.268 137 A C 0.947 178.443 177.584 -0.147 0.000 1.100 137 A CA -0.230 51.709 52.037 -0.163 0.000 0.803 137 A CB 0.621 19.481 19.000 -0.232 0.000 1.043 137 A HN 0.370 nan 8.150 nan 0.000 0.488 138 G N 0.328 109.026 108.800 -0.170 0.000 3.690 138 G HA2 0.566 4.545 3.960 0.033 0.000 0.283 138 G HA3 0.566 4.545 3.960 0.033 0.000 0.283 138 G C 0.701 175.525 174.900 -0.126 0.000 1.057 138 G CA 0.658 45.684 45.100 -0.122 0.000 0.821 138 G HN 2.130 nan 8.290 nan 0.000 0.526 139 G N -0.983 107.682 108.800 -0.225 0.000 2.655 139 G HA2 -0.125 3.855 3.960 0.033 0.000 0.680 139 G HA3 -0.125 3.855 3.960 0.033 0.000 0.680 139 G C -0.655 174.072 174.900 -0.288 0.000 1.302 139 G CA -0.866 44.102 45.100 -0.220 0.000 0.872 139 G HN 0.320 nan 8.290 nan 0.000 0.540 140 W N 0.732 122.069 121.300 0.062 0.000 2.438 140 W HA 0.605 5.286 4.660 0.035 0.000 0.324 140 W C 0.796 177.360 176.519 0.076 0.000 1.119 140 W CA -0.691 56.695 57.345 0.068 0.000 1.221 140 W CB 0.967 30.453 29.460 0.042 0.000 1.253 140 W HN 0.506 nan 8.180 nan 0.000 0.555 141 E N 2.365 122.778 120.200 0.356 0.000 2.408 141 E HA 0.114 4.483 4.350 0.033 0.000 0.259 141 E C -1.940 174.778 176.600 0.196 0.000 1.110 141 E CA -1.441 55.099 56.400 0.234 0.000 0.929 141 E CB -0.337 29.469 29.700 0.177 0.000 0.971 141 E HN 0.010 nan 8.360 nan 0.000 0.438 142 P HA 0.120 nan 4.420 nan 0.000 0.269 142 P C -0.330 177.005 177.300 0.057 0.000 1.217 142 P CA 0.080 63.233 63.100 0.087 0.000 0.783 142 P CB 0.542 32.281 31.700 0.064 0.000 0.898 143 G N -0.402 108.421 108.800 0.038 0.000 2.672 143 G HA2 0.586 4.565 3.960 0.033 0.000 0.292 143 G HA3 0.586 4.565 3.960 0.033 0.000 0.292 143 G C -1.382 173.534 174.900 0.026 0.000 1.375 143 G CA -0.684 44.422 45.100 0.009 0.000 0.890 143 G HN 0.706 nan 8.290 nan 0.000 0.476 144 C N -0.403 118.907 119.300 0.015 0.000 2.369 144 C HA 0.842 5.322 4.460 0.033 0.000 0.322 144 C C -0.323 174.696 174.990 0.048 0.000 1.258 144 C CA -1.135 57.912 59.018 0.049 0.000 1.487 144 C CB 0.752 28.518 27.740 0.042 0.000 2.165 144 C HN 0.857 nan 8.230 nan 0.000 0.483 145 E N 2.649 122.887 120.200 0.063 0.000 2.191 145 E HA 0.708 5.078 4.350 0.033 0.000 0.274 145 E C -0.669 175.903 176.600 -0.047 0.000 0.948 145 E CA -0.698 55.694 56.400 -0.014 0.000 0.802 145 E CB 1.322 30.994 29.700 -0.047 0.000 1.137 145 E HN 0.848 nan 8.360 nan 0.000 0.397 146 I N 1.323 121.819 120.570 -0.123 0.000 2.392 146 I HA 0.493 4.682 4.170 0.033 0.000 0.295 146 I C -1.271 174.560 176.117 -0.478 0.000 0.985 146 I CA -0.938 60.127 61.300 -0.392 0.000 1.221 146 I CB 0.936 38.797 38.000 -0.231 0.000 1.366 146 I HN 0.302 nan 8.210 nan 0.000 0.467 147 L N 7.059 127.797 121.223 -0.810 0.000 2.401 147 L HA 0.686 5.045 4.340 0.033 0.000 0.266 147 L C -0.957 175.569 176.870 -0.573 0.000 0.991 147 L CA -0.415 54.018 54.840 -0.679 0.000 0.818 147 L CB 2.009 43.642 42.059 -0.711 0.000 1.321 147 L HN 0.746 nan 8.230 nan 0.000 0.413 148 Y N -1.084 119.002 120.300 -0.358 0.000 2.641 148 Y HA 0.468 5.038 4.550 0.033 0.000 0.333 148 Y C -0.842 174.992 175.900 -0.111 0.000 1.174 148 Y CA -1.224 56.774 58.100 -0.170 0.000 1.057 148 Y CB 0.974 39.444 38.460 0.017 0.000 1.322 148 Y HN 0.593 nan 8.280 nan 0.000 0.457 149 E N 1.601 121.853 120.200 0.086 0.000 2.360 149 E HA 0.490 4.859 4.350 0.033 0.000 0.269 149 E C -1.453 175.196 176.600 0.082 0.000 1.022 149 E CA -0.357 56.038 56.400 -0.007 0.000 0.887 149 E CB 1.071 30.773 29.700 0.004 0.000 0.990 149 E HN 0.588 nan 8.360 nan 0.000 0.426 150 V N 4.909 124.817 119.914 -0.010 0.000 2.524 150 V HA 0.085 4.225 4.120 0.033 0.000 0.297 150 V C -0.742 175.356 176.094 0.007 0.000 1.035 150 V CA -0.826 61.495 62.300 0.034 0.000 0.867 150 V CB 1.723 33.559 31.823 0.023 0.000 1.004 150 V HN 0.883 nan 8.190 nan 0.000 0.426 151 D N 4.228 124.642 120.400 0.024 0.000 2.686 151 D HA -0.203 4.457 4.640 0.033 0.000 0.235 151 D C 1.331 177.639 176.300 0.014 0.000 1.160 151 D CA 1.764 55.775 54.000 0.019 0.000 0.645 151 D CB -0.971 39.841 40.800 0.020 0.000 1.039 151 D HN 1.507 nan 8.370 nan 0.000 0.423 152 G N -2.391 106.414 108.800 0.008 0.000 2.179 152 G HA2 -0.227 3.753 3.960 0.033 0.000 0.260 152 G HA3 -0.227 3.753 3.960 0.033 0.000 0.260 152 G C 0.452 175.359 174.900 0.012 0.000 0.977 152 G CA 1.006 46.114 45.100 0.015 0.000 0.641 152 G HN 1.235 nan 8.290 nan 0.000 0.533 153 V N -2.678 117.218 119.914 -0.030 0.000 3.158 153 V HA 0.927 5.067 4.120 0.033 0.000 0.315 153 V C 0.023 175.968 176.094 -0.248 0.000 1.148 153 V CA -1.497 60.759 62.300 -0.074 0.000 1.042 153 V CB 2.040 33.873 31.823 0.017 0.000 1.101 153 V HN 0.741 nan 8.190 nan 0.000 0.448 154 L N 2.216 123.193 121.223 -0.410 0.000 2.282 154 L HA 0.737 5.097 4.340 0.033 0.000 0.288 154 L C -0.181 176.577 176.870 -0.186 0.000 1.033 154 L CA -0.014 54.551 54.840 -0.458 0.000 0.807 154 L CB 0.826 42.350 42.059 -0.891 0.000 1.209 154 L HN 1.128 nan 8.230 nan 0.000 0.423 155 C N 4.160 123.276 119.300 -0.307 0.000 2.358 155 C HA 0.949 5.428 4.460 0.033 0.000 0.342 155 C C 0.413 175.187 174.990 -0.360 0.000 1.234 155 C CA 0.007 58.812 59.018 -0.355 0.000 1.969 155 C CB 0.139 27.556 27.740 -0.537 0.000 2.346 155 C HN 1.002 nan 8.230 nan 0.000 0.525 156 G N 4.893 113.567 108.800 -0.210 0.000 2.566 156 G HA2 0.632 4.611 3.960 0.033 0.000 0.311 156 G HA3 0.632 4.611 3.960 0.033 0.000 0.311 156 G C -1.640 173.151 174.900 -0.181 0.000 1.322 156 G CA -0.111 44.914 45.100 -0.124 0.000 0.969 156 G HN 0.780 nan 8.290 nan 0.000 0.490 157 Q N 0.112 119.815 119.800 -0.162 0.000 2.347 157 Q HA 0.674 5.034 4.340 0.033 0.000 0.271 157 Q C -0.744 175.175 176.000 -0.135 0.000 1.064 157 Q CA -0.731 54.979 55.803 -0.155 0.000 0.800 157 Q CB 2.407 31.104 28.738 -0.070 0.000 1.304 157 Q HN 0.898 nan 8.270 nan 0.000 0.438 158 S N 1.765 117.357 115.700 -0.181 0.000 2.547 158 S HA 0.690 5.179 4.470 0.033 0.000 0.270 158 S C -1.285 173.212 174.600 -0.172 0.000 1.150 158 S CA -0.782 57.328 58.200 -0.150 0.000 0.850 158 S CB 1.103 64.200 63.200 -0.172 0.000 1.118 158 S HN 0.453 nan 8.310 nan 0.000 0.461 159 L N 2.271 123.421 121.223 -0.121 0.000 2.329 159 L HA 0.656 5.015 4.340 0.033 0.000 0.279 159 L C -0.244 176.563 176.870 -0.105 0.000 1.014 159 L CA -0.577 54.196 54.840 -0.111 0.000 0.814 159 L CB 1.711 43.732 42.059 -0.062 0.000 1.257 159 L HN 0.635 nan 8.230 nan 0.000 0.424 160 M N 2.144 121.679 119.600 -0.108 0.000 2.644 160 M HA 0.735 5.234 4.480 0.033 0.000 0.304 160 M C -0.790 175.614 176.300 0.174 0.000 1.215 160 M CA -0.634 54.643 55.300 -0.038 0.000 0.871 160 M CB 2.631 35.043 32.600 -0.314 0.000 1.740 160 M HN 0.630 nan 8.290 nan 0.000 0.464 161 A N 2.258 125.283 122.820 0.342 0.000 2.353 161 A HA 0.714 5.053 4.320 0.033 0.000 0.299 161 A C -1.600 176.256 177.584 0.453 0.000 1.089 161 A CA -0.586 51.660 52.037 0.349 0.000 0.736 161 A CB 1.041 20.130 19.000 0.149 0.000 1.195 161 A HN 0.708 nan 8.150 nan 0.000 0.447 162 L N 2.295 123.657 121.223 0.231 0.000 2.276 162 L HA 0.415 4.774 4.340 0.033 0.000 0.286 162 L C 0.141 176.953 176.870 -0.096 0.000 1.061 162 L CA 0.017 54.715 54.840 -0.236 0.000 0.807 162 L CB 0.678 42.459 42.059 -0.463 0.000 1.177 162 L HN 0.637 nan 8.230 nan 0.000 0.429 163 K N 4.614 124.912 120.400 -0.171 0.000 2.368 163 K HA 0.351 4.690 4.320 0.033 0.000 0.282 163 K C -0.739 175.724 176.600 -0.228 0.000 1.035 163 K CA -0.335 55.806 56.287 -0.242 0.000 0.973 163 K CB 0.441 32.838 32.500 -0.172 0.000 0.957 163 K HN 0.592 nan 8.250 nan 0.000 0.474 164 C N 3.475 122.633 119.300 -0.238 0.000 2.719 164 C HA 0.467 4.947 4.460 0.033 0.000 0.327 164 C C -2.287 172.623 174.990 -0.133 0.000 1.238 164 C CA -1.909 57.017 59.018 -0.154 0.000 1.727 164 C CB 1.187 28.862 27.740 -0.108 0.000 2.256 164 C HN 0.644 nan 8.230 nan 0.000 0.489 165 P HA 0.263 nan 4.420 nan 0.000 0.266 165 P C 0.530 177.792 177.300 -0.063 0.000 1.195 165 P CA 1.599 64.658 63.100 -0.069 0.000 0.768 165 P CB 0.142 31.812 31.700 -0.050 0.000 0.838 166 G N 2.273 111.041 108.800 -0.054 0.000 2.182 166 G HA2 -0.024 3.956 3.960 0.033 0.000 0.248 166 G HA3 -0.024 3.956 3.960 0.033 0.000 0.248 166 G C 0.791 175.663 174.900 -0.047 0.000 1.042 166 G CA 0.392 45.468 45.100 -0.040 0.000 0.775 166 G HN 1.043 nan 8.290 nan 0.000 0.501 167 G N -1.484 107.272 108.800 -0.074 0.000 2.203 167 G HA2 -0.300 3.680 3.960 0.033 0.000 0.263 167 G HA3 -0.300 3.680 3.960 0.033 0.000 0.263 167 G C 0.552 175.381 174.900 -0.119 0.000 1.012 167 G CA 1.302 46.351 45.100 -0.085 0.000 0.749 167 G HN 1.028 nan 8.290 nan 0.000 0.512 168 R N -0.980 119.430 120.500 -0.151 0.000 2.553 168 R HA 0.696 5.055 4.340 0.033 0.000 0.263 168 R C -0.263 175.858 176.300 -0.297 0.000 1.066 168 R CA -0.576 55.456 56.100 -0.112 0.000 1.135 168 R CB 0.649 30.921 30.300 -0.047 0.000 1.148 168 R HN 0.487 nan 8.270 nan 0.000 0.558 169 H N -0.431 118.645 119.070 0.011 0.000 2.768 169 H HA 0.405 4.980 4.556 0.032 0.000 0.371 169 H C -1.387 173.960 175.328 0.032 0.000 1.151 169 H CA -0.765 55.294 56.048 0.018 0.000 1.165 169 H CB 1.843 31.624 29.762 0.032 0.000 1.722 169 H HN 0.167 nan 8.280 nan 0.000 0.543 170 L N 3.108 124.431 121.223 0.168 0.000 2.349 170 L HA 0.399 4.759 4.340 0.033 0.000 0.278 170 L C -0.750 176.239 176.870 0.198 0.000 0.996 170 L CA -0.577 54.358 54.840 0.157 0.000 0.825 170 L CB 0.748 42.894 42.059 0.144 0.000 1.243 170 L HN 0.833 nan 8.230 nan 0.000 0.412 171 N N 3.933 122.723 118.700 0.149 0.000 2.482 171 N HA 0.746 5.505 4.740 0.033 0.000 0.279 171 N C -0.735 174.797 175.510 0.035 0.000 1.182 171 N CA -0.381 52.734 53.050 0.109 0.000 0.969 171 N CB 1.602 40.123 38.487 0.056 0.000 1.201 171 N HN 0.734 nan 8.380 nan 0.000 0.523 172 C N -1.785 117.476 119.300 -0.065 0.000 3.288 172 C HA 0.762 5.242 4.460 0.033 0.000 0.318 172 C C -0.852 174.013 174.990 -0.208 0.000 1.356 172 C CA -1.207 57.658 59.018 -0.254 0.000 1.359 172 C CB 1.079 28.385 27.740 -0.723 0.000 1.688 172 C HN 1.021 nan 8.230 nan 0.000 0.467 173 R N 0.898 121.277 120.500 -0.203 0.000 2.534 173 R HA 0.773 5.132 4.340 0.033 0.000 0.301 173 R C -1.823 174.350 176.300 -0.211 0.000 0.961 173 R CA -0.586 55.393 56.100 -0.203 0.000 0.871 173 R CB 1.112 31.314 30.300 -0.164 0.000 1.170 173 R HN 0.757 nan 8.270 nan 0.000 0.446 174 L N 4.741 125.797 121.223 -0.279 0.000 2.264 174 L HA 0.348 4.708 4.340 0.033 0.000 0.289 174 L C -0.708 175.987 176.870 -0.292 0.000 1.044 174 L CA -0.353 54.357 54.840 -0.217 0.000 0.807 174 L CB 1.256 43.160 42.059 -0.257 0.000 1.192 174 L HN 0.608 nan 8.230 nan 0.000 0.425 175 H N 0.991 120.010 119.070 -0.085 0.000 2.623 175 H HA 0.601 5.176 4.556 0.032 0.000 0.299 175 H C -0.506 174.754 175.328 -0.115 0.000 1.052 175 H CA -0.420 55.582 56.048 -0.077 0.000 1.231 175 H CB 0.841 30.587 29.762 -0.027 0.000 1.389 175 H HN 0.505 nan 8.280 nan 0.000 0.469 176 T N 2.492 116.973 114.554 -0.121 0.000 2.856 176 T HA 0.480 4.849 4.350 0.033 0.000 0.283 176 T C 0.026 174.530 174.700 -0.327 0.000 1.008 176 T CA -0.844 61.086 62.100 -0.284 0.000 0.997 176 T CB 1.615 70.145 68.868 -0.564 0.000 0.992 176 T HN 0.436 nan 8.240 nan 0.000 0.454 177 T N 2.786 117.163 114.554 -0.295 0.000 2.809 177 T HA 0.482 4.852 4.350 0.033 0.000 0.284 177 T C -1.156 173.412 174.700 -0.221 0.000 0.992 177 T CA -0.512 61.456 62.100 -0.219 0.000 0.957 177 T CB 0.301 69.132 68.868 -0.061 0.000 0.942 177 T HN 0.414 nan 8.240 nan 0.000 0.439 178 Y N 2.250 122.620 120.300 0.117 0.000 2.326 178 Y HA 0.541 5.114 4.550 0.038 0.000 0.337 178 Y C 0.974 177.032 175.900 0.263 0.000 1.023 178 Y CA -1.000 57.263 58.100 0.272 0.000 1.143 178 Y CB 0.992 39.625 38.460 0.289 0.000 1.183 178 Y HN 0.295 nan 8.280 nan 0.000 0.485 179 R N 1.840 122.615 120.500 0.458 0.000 2.371 179 R HA 0.341 4.701 4.340 0.033 0.000 0.312 179 R C -0.431 176.053 176.300 0.306 0.000 0.980 179 R CA -0.629 55.675 56.100 0.340 0.000 0.867 179 R CB 1.802 32.235 30.300 0.221 0.000 1.163 179 R HN 0.641 nan 8.270 nan 0.000 0.492 180 S N 1.442 117.263 115.700 0.202 0.000 2.572 180 S HA 0.037 4.526 4.470 0.033 0.000 0.279 180 S C 0.917 175.528 174.600 0.019 0.000 1.341 180 S CA -0.061 58.099 58.200 -0.066 0.000 1.043 180 S CB 0.620 63.563 63.200 -0.428 0.000 0.887 180 S HN 0.556 nan 8.310 nan 0.000 0.516 181 K N 1.935 122.333 120.400 -0.004 0.000 2.444 181 K HA 0.130 4.469 4.320 0.033 0.000 0.193 181 K C 0.354 176.942 176.600 -0.021 0.000 1.024 181 K CA 0.247 56.536 56.287 0.003 0.000 1.077 181 K CB 0.166 32.668 32.500 0.003 0.000 0.833 181 K HN 0.443 nan 8.250 nan 0.000 0.517 182 K N 2.003 122.366 120.400 -0.060 0.000 2.218 182 K HA 0.172 4.512 4.320 0.033 0.000 0.276 182 K C -2.526 174.055 176.600 -0.031 0.000 1.022 182 K CA -1.994 54.259 56.287 -0.057 0.000 0.946 182 K CB 0.745 33.183 32.500 -0.104 0.000 1.000 182 K HN -0.198 nan 8.250 nan 0.000 0.468 183 P HA -0.055 nan 4.420 nan 0.000 0.266 183 P C -0.143 177.156 177.300 -0.002 0.000 1.195 183 P CA 0.172 63.271 63.100 -0.002 0.000 0.768 183 P CB 0.704 32.403 31.700 -0.001 0.000 0.838 184 A N 2.685 125.514 122.820 0.015 0.000 2.024 184 A HA -0.195 4.144 4.320 0.033 0.000 0.220 184 A C 2.103 179.695 177.584 0.013 0.000 1.164 184 A CA 2.093 54.146 52.037 0.025 0.000 0.643 184 A CB -1.532 17.488 19.000 0.034 0.000 0.806 184 A HN 0.625 nan 8.150 nan 0.000 0.451 185 S N -0.452 115.252 115.700 0.007 0.000 2.442 185 S HA 0.151 4.641 4.470 0.033 0.000 0.236 185 S C 1.601 176.198 174.600 -0.004 0.000 1.007 185 S CA 1.046 59.248 58.200 0.003 0.000 0.965 185 S CB -0.356 62.846 63.200 0.003 0.000 0.773 185 S HN 0.948 nan 8.310 nan 0.000 0.504 186 A N 0.056 122.869 122.820 -0.012 0.000 2.345 186 A HA 0.606 4.945 4.320 0.033 0.000 0.225 186 A C 0.135 177.697 177.584 -0.036 0.000 1.243 186 A CA -0.244 51.779 52.037 -0.022 0.000 0.875 186 A CB -0.021 18.963 19.000 -0.026 0.000 0.929 186 A HN 0.411 nan 8.150 nan 0.000 0.502 187 L N -0.319 120.888 121.223 -0.027 0.000 2.365 187 L HA 0.515 4.875 4.340 0.033 0.000 0.273 187 L C -0.313 176.553 176.870 -0.007 0.000 1.000 187 L CA -0.814 54.006 54.840 -0.033 0.000 0.819 187 L CB 1.868 43.918 42.059 -0.016 0.000 1.284 187 L HN 0.084 nan 8.230 nan 0.000 0.418 188 K N 3.698 124.085 120.400 -0.021 0.000 2.264 188 K HA 0.418 4.758 4.320 0.033 0.000 0.277 188 K C -0.483 176.120 176.600 0.004 0.000 1.067 188 K CA -0.251 56.029 56.287 -0.012 0.000 0.900 188 K CB 0.431 32.911 32.500 -0.034 0.000 1.124 188 K HN 0.404 nan 8.250 nan 0.000 0.469 189 M N 6.793 126.404 119.600 0.018 0.000 2.188 189 M HA 0.213 4.712 4.480 0.033 0.000 0.354 189 M C -2.029 174.265 176.300 -0.011 0.000 1.342 189 M CA -2.157 53.144 55.300 0.002 0.000 1.117 189 M CB 0.689 33.285 32.600 -0.006 0.000 1.670 189 M HN 0.525 nan 8.290 nan 0.000 0.466 190 P HA 0.160 nan 4.420 nan 0.000 0.274 190 P C -0.343 177.011 177.300 0.091 0.000 1.231 190 P CA -0.284 62.809 63.100 -0.011 0.000 0.790 190 P CB 0.810 32.471 31.700 -0.066 0.000 0.951 191 E N 0.626 120.914 120.200 0.146 0.000 2.391 191 E HA 0.100 4.470 4.350 0.033 0.000 0.255 191 E C -0.053 176.757 176.600 0.351 0.000 1.187 191 E CA -0.574 55.969 56.400 0.239 0.000 0.941 191 E CB 0.098 29.952 29.700 0.257 0.000 1.010 191 E HN 0.414 nan 8.360 nan 0.000 0.458 192 F N 3.241 123.293 119.950 0.170 0.000 2.604 192 F HA -0.099 4.450 4.527 0.035 0.000 0.393 192 F C 0.831 176.697 175.800 0.110 0.000 1.043 192 F CA 0.865 58.911 58.000 0.077 0.000 1.227 192 F CB 0.153 39.125 39.000 -0.046 0.000 1.016 192 F HN 0.353 nan 8.300 nan 0.000 0.556 193 H N 3.911 122.620 119.070 -0.603 0.000 2.928 193 H HA 0.450 5.026 4.556 0.034 0.000 0.285 193 H C -1.901 172.900 175.328 -0.879 0.000 1.438 193 H CA -1.258 54.473 56.048 -0.528 0.000 1.176 193 H CB 0.743 30.317 29.762 -0.313 0.000 1.864 193 H HN 0.440 nan 8.280 nan 0.000 0.567 194 F N -0.018 119.862 119.950 -0.116 0.000 2.546 194 F HA 0.440 4.986 4.527 0.032 0.000 0.320 194 F C 0.095 175.818 175.800 -0.127 0.000 1.076 194 F CA -0.714 57.191 58.000 -0.158 0.000 0.928 194 F CB 2.304 41.279 39.000 -0.041 0.000 1.189 194 F HN 0.395 nan 8.300 nan 0.000 0.465 195 E N 1.894 122.109 120.200 0.026 0.000 2.155 195 E HA 0.224 4.593 4.350 0.033 0.000 0.264 195 E C -1.478 175.096 176.600 -0.044 0.000 0.886 195 E CA -0.854 55.502 56.400 -0.073 0.000 0.752 195 E CB 1.476 31.136 29.700 -0.066 0.000 1.133 195 E HN 0.440 nan 8.360 nan 0.000 0.414 196 D N 2.320 122.632 120.400 -0.146 0.000 2.264 196 D HA 0.230 4.889 4.640 0.033 0.000 0.250 196 D C -0.370 175.767 176.300 -0.273 0.000 1.113 196 D CA 0.192 54.122 54.000 -0.117 0.000 0.871 196 D CB 0.800 41.540 40.800 -0.099 0.000 1.167 196 D HN 0.380 nan 8.370 nan 0.000 0.447 197 H N 1.529 120.545 119.070 -0.090 0.000 2.637 197 H HA 0.423 4.998 4.556 0.031 0.000 0.363 197 H C -0.384 174.898 175.328 -0.077 0.000 1.131 197 H CA -0.604 55.377 56.048 -0.111 0.000 1.183 197 H CB 2.619 32.292 29.762 -0.148 0.000 1.637 197 H HN 0.211 nan 8.280 nan 0.000 0.531 198 R N 3.547 124.062 120.500 0.025 0.000 2.502 198 R HA 0.433 4.792 4.340 0.033 0.000 0.300 198 R C -1.332 174.970 176.300 0.004 0.000 0.984 198 R CA -0.544 55.582 56.100 0.042 0.000 0.882 198 R CB 0.890 31.233 30.300 0.071 0.000 1.180 198 R HN 0.528 nan 8.270 nan 0.000 0.444 199 I N 3.400 124.012 120.570 0.069 0.000 2.404 199 I HA 0.345 4.535 4.170 0.033 0.000 0.293 199 I C -0.395 175.837 176.117 0.192 0.000 0.992 199 I CA -0.607 60.743 61.300 0.083 0.000 1.149 199 I CB 2.080 40.125 38.000 0.075 0.000 1.315 199 I HN 0.515 nan 8.210 nan 0.000 0.446 200 E N 5.123 125.457 120.200 0.222 0.000 2.256 200 E HA 0.599 4.968 4.350 0.033 0.000 0.268 200 E C -1.440 175.287 176.600 0.211 0.000 0.877 200 E CA -0.688 55.855 56.400 0.237 0.000 0.757 200 E CB 3.266 33.134 29.700 0.280 0.000 1.183 200 E HN 0.219 nan 8.360 nan 0.000 0.418 201 V N 2.911 122.930 119.914 0.175 0.000 2.680 201 V HA 0.413 4.552 4.120 0.033 0.000 0.309 201 V C -0.704 175.484 176.094 0.157 0.000 1.052 201 V CA -0.882 61.522 62.300 0.173 0.000 0.908 201 V CB 1.915 33.837 31.823 0.164 0.000 1.001 201 V HN 0.568 nan 8.190 nan 0.000 0.431 202 K N 2.933 123.435 120.400 0.171 0.000 2.413 202 K HA 0.497 4.836 4.320 0.033 0.000 0.257 202 K C -0.756 175.934 176.600 0.149 0.000 0.946 202 K CA -0.592 55.771 56.287 0.127 0.000 0.823 202 K CB 2.638 35.187 32.500 0.082 0.000 1.109 202 K HN 0.703 nan 8.250 nan 0.000 0.427 203 E N 3.224 123.483 120.200 0.097 0.000 2.105 203 E HA 0.068 4.438 4.350 0.033 0.000 0.285 203 E C 0.224 176.749 176.600 -0.125 0.000 1.055 203 E CA -0.301 56.053 56.400 -0.077 0.000 0.843 203 E CB 0.782 30.454 29.700 -0.047 0.000 1.067 203 E HN 0.405 nan 8.360 nan 0.000 0.398 204 V N 4.079 123.894 119.914 -0.165 0.000 2.426 204 V HA -0.046 4.093 4.120 0.033 0.000 0.242 204 V C 0.777 176.806 176.094 -0.108 0.000 1.036 204 V CA 0.982 63.224 62.300 -0.096 0.000 1.044 204 V CB -0.022 31.768 31.823 -0.055 0.000 0.688 204 V HN 0.683 nan 8.190 nan 0.000 0.462 205 Q N 0.346 120.062 119.800 -0.140 0.000 2.304 205 Q HA 0.293 4.653 4.340 0.033 0.000 0.270 205 Q C -0.598 175.293 176.000 -0.181 0.000 1.035 205 Q CA -0.641 55.106 55.803 -0.093 0.000 0.781 205 Q CB 1.787 30.545 28.738 0.034 0.000 1.261 205 Q HN 0.301 nan 8.270 nan 0.000 0.444 206 K N 1.801 122.129 120.400 -0.120 0.000 2.437 206 K HA 0.003 4.343 4.320 0.033 0.000 0.277 206 K C 0.694 177.250 176.600 -0.073 0.000 1.073 206 K CA 1.579 57.804 56.287 -0.102 0.000 1.105 206 K CB -0.201 32.275 32.500 -0.041 0.000 0.881 206 K HN 0.925 nan 8.250 nan 0.000 0.475 207 G N 3.558 112.335 108.800 -0.039 0.000 2.166 207 G HA2 -0.290 3.690 3.960 0.033 0.000 0.260 207 G HA3 -0.290 3.690 3.960 0.033 0.000 0.260 207 G C 0.606 175.553 174.900 0.079 0.000 0.986 207 G CA 0.769 45.934 45.100 0.108 0.000 0.683 207 G HN 0.685 nan 8.290 nan 0.000 0.527 208 K N -1.211 119.143 120.400 -0.077 0.000 2.585 208 K HA 0.165 4.505 4.320 0.033 0.000 0.198 208 K C 0.130 176.541 176.600 -0.315 0.000 1.403 208 K CA 0.504 56.710 56.287 -0.136 0.000 1.021 208 K CB 0.797 33.242 32.500 -0.092 0.000 1.558 208 K HN 0.511 nan 8.250 nan 0.000 0.524 209 H N -0.567 118.355 119.070 -0.246 0.000 2.689 209 H HA 0.424 4.999 4.556 0.032 0.000 0.346 209 H C -1.384 173.711 175.328 -0.388 0.000 1.037 209 H CA -0.441 55.504 56.048 -0.172 0.000 1.234 209 H CB 1.206 30.902 29.762 -0.111 0.000 1.572 209 H HN -0.090 nan 8.280 nan 0.000 0.524 210 Y N 0.449 120.826 120.300 0.128 0.000 2.576 210 Y HA 0.420 4.989 4.550 0.032 0.000 0.346 210 Y C -0.157 175.798 175.900 0.091 0.000 1.018 210 Y CA -0.967 57.188 58.100 0.091 0.000 1.050 210 Y CB 2.093 40.593 38.460 0.068 0.000 1.280 210 Y HN 0.511 nan 8.280 nan 0.000 0.474 211 E N 1.188 121.534 120.200 0.244 0.000 2.266 211 E HA 0.416 4.786 4.350 0.033 0.000 0.268 211 E C -1.565 175.142 176.600 0.178 0.000 0.879 211 E CA -1.061 55.442 56.400 0.172 0.000 0.762 211 E CB 2.752 32.522 29.700 0.116 0.000 1.199 211 E HN 0.466 nan 8.360 nan 0.000 0.422 212 Q N 2.441 122.334 119.800 0.155 0.000 2.323 212 Q HA 0.348 4.708 4.340 0.033 0.000 0.271 212 Q C -1.991 174.110 176.000 0.169 0.000 1.048 212 Q CA -0.841 55.055 55.803 0.155 0.000 0.792 212 Q CB 1.670 30.480 28.738 0.120 0.000 1.280 212 Q HN 0.626 nan 8.270 nan 0.000 0.441 213 Y N 1.968 122.299 120.300 0.051 0.000 2.429 213 Y HA 0.605 5.175 4.550 0.034 0.000 0.342 213 Y C -1.422 174.500 175.900 0.037 0.000 1.004 213 Y CA -0.551 57.566 58.100 0.029 0.000 1.075 213 Y CB 1.885 40.362 38.460 0.028 0.000 1.214 213 Y HN 0.707 nan 8.280 nan 0.000 0.455 214 E N 3.839 123.569 120.200 -0.783 0.000 2.331 214 E HA 0.755 5.125 4.350 0.033 0.000 0.275 214 E C -1.926 174.187 176.600 -0.811 0.000 0.895 214 E CA -1.094 54.878 56.400 -0.713 0.000 0.753 214 E CB 1.796 31.347 29.700 -0.248 0.000 1.216 214 E HN 0.883 nan 8.360 nan 0.000 0.434 215 A N 2.194 124.664 122.820 -0.582 0.000 2.355 215 A HA 0.894 5.233 4.320 0.033 0.000 0.317 215 A C -1.245 176.205 177.584 -0.222 0.000 1.094 215 A CA -0.149 51.715 52.037 -0.289 0.000 0.764 215 A CB 1.639 20.568 19.000 -0.119 0.000 1.230 215 A HN 0.567 nan 8.150 nan 0.000 0.448 216 A N 1.211 123.894 122.820 -0.228 0.000 2.455 216 A HA 0.771 5.110 4.320 0.033 0.000 0.300 216 A C -0.800 176.595 177.584 -0.314 0.000 1.040 216 A CA -0.180 51.611 52.037 -0.410 0.000 0.697 216 A CB 1.460 20.113 19.000 -0.578 0.000 1.265 216 A HN 2.189 nan 8.150 nan 0.000 0.407 217 V N -1.023 118.681 119.914 -0.350 0.000 2.686 217 V HA 0.924 5.063 4.120 0.033 0.000 0.306 217 V C -0.058 175.837 176.094 -0.332 0.000 1.065 217 V CA -0.431 61.698 62.300 -0.284 0.000 0.894 217 V CB 1.107 32.828 31.823 -0.168 0.000 1.004 217 V HN 1.930 nan 8.190 nan 0.000 0.424 218 A N 5.248 127.794 122.820 -0.458 0.000 2.288 218 A HA 1.012 5.352 4.320 0.033 0.000 0.320 218 A C 0.060 177.469 177.584 -0.292 0.000 1.217 218 A CA -0.654 51.114 52.037 -0.448 0.000 0.840 218 A CB 0.952 19.346 19.000 -1.011 0.000 1.179 218 A HN 1.311 nan 8.150 nan 0.000 0.504 219 R N 0.952 121.374 120.500 -0.129 0.000 2.752 219 R HA 0.672 5.032 4.340 0.033 0.000 0.271 219 R C -1.602 174.713 176.300 0.025 0.000 1.026 219 R CA -0.839 55.201 56.100 -0.100 0.000 0.901 219 R CB 0.581 30.877 30.300 -0.005 0.000 1.243 219 R HN 0.438 nan 8.270 nan 0.000 0.463 223 A N 0.547 123.373 122.820 0.009 0.000 1.969 223 A HA 0.465 4.804 4.320 0.033 0.000 0.218 223 A C 1.216 178.797 177.584 -0.004 0.000 1.169 223 A CA 1.496 53.528 52.037 -0.009 0.000 0.635 223 A CB -0.017 18.961 19.000 -0.038 0.000 0.810 223 A HN 0.262 nan 8.150 nan 0.000 0.445 224 A N 1.277 124.097 122.820 0.001 0.000 2.360 224 A HA 0.604 4.943 4.320 0.033 0.000 0.309 224 A C -2.465 175.138 177.584 0.032 0.000 1.311 224 A CA -1.329 50.714 52.037 0.009 0.000 0.805 224 A CB 0.229 19.227 19.000 -0.003 0.000 1.144 224 A HN 0.284 nan 8.150 nan 0.000 0.486 225 P HA 0.345 nan 4.420 nan 0.000 0.277 225 P C 0.137 177.462 177.300 0.041 0.000 1.240 225 P CA -0.174 62.951 63.100 0.042 0.000 0.798 225 P CB 1.402 33.120 31.700 0.030 0.000 0.979 226 S N 0.611 116.341 115.700 0.051 0.000 2.592 226 S HA 0.121 4.611 4.470 0.033 0.000 0.271 226 S C 0.907 175.520 174.600 0.022 0.000 1.326 226 S CA -0.470 57.763 58.200 0.055 0.000 1.024 226 S CB 0.172 63.424 63.200 0.087 0.000 0.921 226 S HN 0.341 nan 8.310 nan 0.000 0.527 227 K N 2.951 123.362 120.400 0.020 0.000 2.374 227 K HA 0.245 4.584 4.320 0.033 0.000 0.196 227 K C 0.504 177.087 176.600 -0.027 0.000 1.023 227 K CA 0.224 56.509 56.287 -0.003 0.000 1.103 227 K CB 0.037 32.538 32.500 0.001 0.000 0.848 227 K HN 0.581 nan 8.250 nan 0.000 0.528 228 L N -0.844 120.352 121.223 -0.044 0.000 2.858 228 L HA 0.237 4.596 4.340 0.033 0.000 0.251 228 L C 0.844 177.570 176.870 -0.240 0.000 1.149 228 L CA -0.009 54.750 54.840 -0.135 0.000 0.955 228 L CB 0.826 42.798 42.059 -0.146 0.000 1.289 228 L HN 0.205 nan 8.230 nan 0.000 0.542 229 G N -0.102 108.602 108.800 -0.160 0.000 2.147 229 G HA2 -0.233 3.746 3.960 0.033 0.000 0.244 229 G HA3 -0.233 3.746 3.960 0.033 0.000 0.244 229 G C 0.215 174.971 174.900 -0.239 0.000 1.005 229 G CA -0.226 44.772 45.100 -0.170 0.000 0.713 229 G HN 0.344 nan 8.290 nan 0.000 0.515 230 H N -0.208 118.787 119.070 -0.124 0.000 2.671 230 H HA 0.289 4.864 4.556 0.032 0.000 0.372 230 H C 1.395 176.615 175.328 -0.180 0.000 1.227 230 H CA 0.262 56.208 56.048 -0.170 0.000 1.426 230 H CB 0.406 30.113 29.762 -0.091 0.000 1.480 230 H HN 0.559 nan 8.280 nan 0.000 0.611 231 H N 0.000 119.063 119.070 -0.012 0.000 2.539 231 H HA 0.000 4.577 4.556 0.035 0.000 0.296 231 H CA 0.000 55.916 56.048 -0.219 0.000 1.023 231 H CB 0.000 29.334 29.762 -0.713 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496