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 2jg9_1_B DATA FIRST_RESID 92 DATA SEQUENCE TQKIAFSATR TINVPLRRDQ TIRFDHVITN MNNNYEPRSG KFTCKVPGLY DATA SEQUENCE YFTYHASSRG NLcVNLMRGR ERAQKVVTFc DYAYNTFQVT TGGMVLKLEQ DATA SEQUENCE GENVFLQATD KNSLLGMEGA NSIFSGFLLF PDM 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 92 T HA 0.000 nan 4.350 nan 0.000 0.228 92 T C 0.000 174.720 174.700 0.033 0.000 1.109 92 T CA 0.000 62.117 62.100 0.028 0.000 1.349 92 T CB 0.000 68.881 68.868 0.021 0.000 0.612 93 Q N 2.502 122.325 119.800 0.038 0.000 2.452 93 Q HA 0.539 4.879 4.340 0.000 0.000 0.230 93 Q C 0.055 176.080 176.000 0.041 0.000 1.180 93 Q CA -0.336 55.498 55.803 0.051 0.000 0.914 93 Q CB -0.558 28.219 28.738 0.065 0.000 1.408 93 Q HN 0.711 nan 8.270 nan 0.000 0.520 94 K N 2.209 122.637 120.400 0.047 0.000 2.257 94 K HA 0.551 4.871 4.320 0.000 0.000 0.270 94 K C -0.771 175.880 176.600 0.085 0.000 1.098 94 K CA -0.076 56.234 56.287 0.039 0.000 0.943 94 K CB 0.489 33.002 32.500 0.022 0.000 1.316 94 K HN 0.665 nan 8.250 nan 0.000 0.447 95 I N 2.243 122.882 120.570 0.116 0.000 2.418 95 I HA 0.558 4.728 4.170 0.000 0.000 0.287 95 I C -0.592 175.655 176.117 0.215 0.000 1.008 95 I CA -0.772 60.663 61.300 0.224 0.000 1.104 95 I CB 1.889 40.105 38.000 0.359 0.000 1.264 95 I HN 0.548 nan 8.210 nan 0.000 0.438 96 A N 6.439 129.394 122.820 0.225 0.000 2.577 96 A HA 0.831 5.151 4.320 0.000 0.000 0.297 96 A C -1.397 176.309 177.584 0.203 0.000 1.060 96 A CA -0.475 51.650 52.037 0.147 0.000 0.697 96 A CB 1.385 20.402 19.000 0.028 0.000 1.281 96 A HN 0.680 nan 8.150 nan 0.000 0.402 97 F N -0.356 119.582 119.950 -0.019 0.000 2.613 97 F HA 0.912 5.440 4.527 0.001 0.000 0.310 97 F C -0.469 175.214 175.800 -0.195 0.000 1.085 97 F CA -0.825 57.127 58.000 -0.080 0.000 0.945 97 F CB 1.916 40.877 39.000 -0.064 0.000 1.298 97 F HN 0.399 nan 8.300 nan 0.000 0.455 98 S N 1.621 117.266 115.700 -0.092 0.000 2.668 98 S HA 0.856 5.327 4.470 0.000 0.000 0.277 98 S C -1.224 173.377 174.600 0.002 0.000 1.170 98 S CA -0.457 57.653 58.200 -0.150 0.000 0.994 98 S CB 1.446 64.590 63.200 -0.092 0.000 1.051 98 S HN 1.142 nan 8.310 nan 0.000 0.484 99 A N 2.421 125.247 122.820 0.010 0.000 2.486 99 A HA 0.871 5.191 4.320 0.000 0.000 0.300 99 A C -0.097 177.691 177.584 0.341 0.000 1.048 99 A CA -0.779 51.362 52.037 0.174 0.000 0.696 99 A CB 1.300 20.418 19.000 0.196 0.000 1.278 99 A HN 0.711 nan 8.150 nan 0.000 0.405 100 T N -0.751 114.074 114.554 0.451 0.000 2.952 100 T HA 0.712 5.062 4.350 0.000 0.000 0.286 100 T C -0.074 174.931 174.700 0.508 0.000 1.024 100 T CA -0.758 61.653 62.100 0.518 0.000 1.029 100 T CB 1.353 70.440 68.868 0.366 0.000 1.094 100 T HN 0.757 nan 8.240 nan 0.000 0.515 101 R N 0.790 121.506 120.500 0.360 0.000 2.265 101 R HA 0.448 4.788 4.340 0.000 0.000 0.328 101 R C 0.684 177.024 176.300 0.067 0.000 0.969 101 R CA -0.281 55.860 56.100 0.069 0.000 0.832 101 R CB 0.772 30.886 30.300 -0.311 0.000 1.139 101 R HN 1.001 nan 8.270 nan 0.000 0.457 102 T N 1.545 116.137 114.554 0.064 0.000 3.040 102 T HA 0.220 4.570 4.350 0.000 0.000 0.266 102 T C 0.767 175.476 174.700 0.015 0.000 1.005 102 T CA -0.326 61.796 62.100 0.037 0.000 0.906 102 T CB 0.201 69.090 68.868 0.034 0.000 1.082 102 T HN 0.290 nan 8.240 nan 0.000 0.531 103 I N 3.906 124.476 120.570 -0.000 0.000 2.662 103 I HA 0.189 4.359 4.170 0.000 0.000 0.285 103 I C 0.359 176.462 176.117 -0.023 0.000 1.161 103 I CA -0.455 60.836 61.300 -0.014 0.000 1.415 103 I CB -0.274 37.704 38.000 -0.037 0.000 1.385 103 I HN 0.247 nan 8.210 nan 0.000 0.552 104 N N 6.564 125.256 118.700 -0.014 0.000 3.234 104 N HA 0.388 5.128 4.740 0.000 0.000 0.272 104 N C -1.351 174.148 175.510 -0.018 0.000 1.254 104 N CA -0.040 53.001 53.050 -0.014 0.000 1.087 104 N CB 0.242 38.727 38.487 -0.005 0.000 1.356 104 N HN 0.280 nan 8.380 nan 0.000 0.511 105 V N 2.455 122.352 119.914 -0.028 0.000 2.789 105 V HA 0.368 4.488 4.120 0.000 0.000 0.300 105 V C -2.109 173.963 176.094 -0.037 0.000 1.184 105 V CA -1.365 60.918 62.300 -0.029 0.000 0.930 105 V CB 2.098 33.906 31.823 -0.026 0.000 1.041 105 V HN 0.369 nan 8.190 nan 0.000 0.430 106 P HA 0.248 nan 4.420 nan 0.000 0.267 106 P C -0.894 176.383 177.300 -0.039 0.000 1.201 106 P CA 0.006 63.084 63.100 -0.037 0.000 0.775 106 P CB 0.485 32.166 31.700 -0.031 0.000 0.854 107 L N 0.656 121.855 121.223 -0.041 0.000 2.325 107 L HA 0.725 5.065 4.340 0.000 0.000 0.278 107 L C 1.011 177.862 176.870 -0.030 0.000 1.023 107 L CA -0.754 54.062 54.840 -0.040 0.000 0.811 107 L CB 1.357 43.388 42.059 -0.047 0.000 1.249 107 L HN 0.334 nan 8.230 nan 0.000 0.431 108 R N 2.056 122.540 120.500 -0.026 0.000 2.536 108 R HA 0.507 4.847 4.340 0.000 0.000 0.279 108 R C -0.052 176.239 176.300 -0.015 0.000 1.001 108 R CA -0.796 55.292 56.100 -0.020 0.000 1.027 108 R CB 0.652 30.941 30.300 -0.018 0.000 1.096 108 R HN 0.784 nan 8.270 nan 0.000 0.502 109 R N 1.134 121.627 120.500 -0.011 0.000 2.537 109 R HA -0.034 4.306 4.340 0.000 0.000 0.281 109 R C -0.843 175.456 176.300 -0.001 0.000 0.988 109 R CA 1.138 57.234 56.100 -0.006 0.000 1.077 109 R CB 0.131 30.428 30.300 -0.005 0.000 0.932 109 R HN 0.913 nan 8.270 nan 0.000 0.409 110 D N 0.317 120.721 120.400 0.005 0.000 2.911 110 D HA -0.235 4.405 4.640 0.000 0.000 0.199 110 D C -0.331 175.985 176.300 0.027 0.000 1.041 110 D CA 1.582 55.593 54.000 0.018 0.000 1.013 110 D CB -0.761 40.048 40.800 0.015 0.000 1.093 110 D HN 0.809 nan 8.370 nan 0.000 0.431 111 Q N 0.823 120.630 119.800 0.011 0.000 2.314 111 Q HA 0.300 4.640 4.340 0.000 0.000 0.258 111 Q C -0.476 175.539 176.000 0.024 0.000 0.954 111 Q CA 0.099 55.904 55.803 0.004 0.000 0.890 111 Q CB 0.722 29.450 28.738 -0.016 0.000 1.210 111 Q HN 0.019 nan 8.270 nan 0.000 0.410 112 T N 5.173 119.738 114.554 0.018 0.000 2.867 112 T HA 0.151 4.501 4.350 0.000 0.000 0.297 112 T C 0.233 174.946 174.700 0.021 0.000 0.989 112 T CA 0.075 62.202 62.100 0.045 0.000 1.159 112 T CB -0.050 68.758 68.868 -0.099 0.000 0.928 112 T HN 0.465 nan 8.240 nan 0.000 0.538 113 I N 3.896 124.496 120.570 0.050 0.000 2.363 113 I HA 0.199 4.369 4.170 0.000 0.000 0.292 113 I C 0.953 177.076 176.117 0.009 0.000 1.075 113 I CA -0.305 60.971 61.300 -0.040 0.000 1.333 113 I CB 0.244 38.197 38.000 -0.079 0.000 1.415 113 I HN 0.425 nan 8.210 nan 0.000 0.502 114 R N 6.467 126.931 120.500 -0.060 0.000 2.298 114 R HA 0.293 4.634 4.340 0.000 0.000 0.310 114 R C -1.296 174.981 176.300 -0.039 0.000 1.068 114 R CA -0.247 55.886 56.100 0.055 0.000 0.957 114 R CB 0.449 30.759 30.300 0.016 0.000 1.003 114 R HN 0.329 nan 8.270 nan 0.000 0.454 115 F N 5.072 125.217 119.950 0.325 0.000 2.303 115 F HA 0.147 4.674 4.527 0.000 0.000 0.368 115 F C 0.959 176.971 175.800 0.353 0.000 1.105 115 F CA -0.773 57.437 58.000 0.350 0.000 1.153 115 F CB 1.252 40.508 39.000 0.427 0.000 1.362 115 F HN 0.666 nan 8.300 nan 0.000 0.511 116 D N 0.423 121.018 120.400 0.324 0.000 2.277 116 D HA -0.149 4.491 4.640 0.000 0.000 0.208 116 D C 0.425 176.898 176.300 0.289 0.000 0.962 116 D CA 0.715 54.869 54.000 0.256 0.000 0.865 116 D CB -0.102 40.788 40.800 0.152 0.000 0.939 116 D HN 0.430 nan 8.370 nan 0.000 0.510 117 H N 1.492 120.700 119.070 0.231 0.000 2.641 117 H HA 0.315 4.871 4.556 -0.000 0.000 0.295 117 H C -0.834 174.623 175.328 0.215 0.000 1.070 117 H CA -0.613 55.548 56.048 0.188 0.000 1.257 117 H CB 1.551 31.403 29.762 0.150 0.000 1.393 117 H HN -0.104 nan 8.280 nan 0.000 0.464 118 V N 7.162 126.945 119.914 -0.218 0.000 2.432 118 V HA 0.126 4.246 4.120 0.000 0.000 0.271 118 V C 0.572 176.488 176.094 -0.298 0.000 1.046 118 V CA 0.074 62.306 62.300 -0.113 0.000 0.945 118 V CB 0.362 32.255 31.823 0.117 0.000 0.992 118 V HN 0.854 nan 8.190 nan 0.000 0.471 119 I N 4.536 125.042 120.570 -0.107 0.000 2.429 119 I HA 0.125 4.295 4.170 0.000 0.000 0.247 119 I C 0.779 176.899 176.117 0.005 0.000 1.099 119 I CA 0.810 62.093 61.300 -0.028 0.000 1.422 119 I CB 0.227 38.266 38.000 0.064 0.000 1.112 119 I HN 0.678 nan 8.210 nan 0.000 0.430 120 T N 0.416 114.989 114.554 0.033 0.000 2.952 120 T HA 0.320 4.670 4.350 0.000 0.000 0.305 120 T C -0.669 174.104 174.700 0.122 0.000 1.064 120 T CA -0.403 61.728 62.100 0.051 0.000 1.008 120 T CB 1.788 70.667 68.868 0.018 0.000 1.078 120 T HN -0.047 nan 8.240 nan 0.000 0.459 121 N N 2.581 121.364 118.700 0.138 0.000 2.635 121 N HA 0.193 4.933 4.740 0.000 0.000 0.252 121 N C -0.756 174.856 175.510 0.170 0.000 1.589 121 N CA -0.272 52.906 53.050 0.213 0.000 0.828 121 N CB 0.206 38.819 38.487 0.210 0.000 1.403 121 N HN 0.610 nan 8.380 nan 0.000 0.518 122 M N 0.941 120.632 119.600 0.152 0.000 2.269 122 M HA 0.068 4.548 4.480 0.000 0.000 0.350 122 M C 1.144 177.539 176.300 0.159 0.000 1.429 122 M CA 0.613 55.987 55.300 0.124 0.000 1.063 122 M CB 0.178 32.833 32.600 0.090 0.000 1.841 122 M HN 0.426 nan 8.290 nan 0.000 0.455 123 N N 1.869 120.641 118.700 0.121 0.000 2.980 123 N HA -0.208 4.532 4.740 0.000 0.000 0.219 123 N C -0.621 174.948 175.510 0.098 0.000 0.883 123 N CA 0.735 53.854 53.050 0.116 0.000 1.018 123 N CB -0.442 38.137 38.487 0.154 0.000 1.041 123 N HN 0.959 nan 8.380 nan 0.000 0.592 124 N N 0.364 119.130 118.700 0.110 0.000 2.725 124 N HA -0.181 4.559 4.740 0.000 0.000 0.251 124 N C -0.238 175.285 175.510 0.020 0.000 1.031 124 N CA 1.140 54.233 53.050 0.071 0.000 0.720 124 N CB -1.343 37.165 38.487 0.035 0.000 0.930 124 N HN 0.536 nan 8.380 nan 0.000 0.543 125 N N -0.512 118.221 118.700 0.055 0.000 2.325 125 N HA -0.018 4.722 4.740 0.000 0.000 0.182 125 N C 0.105 175.468 175.510 -0.245 0.000 1.088 125 N CA 0.107 53.065 53.050 -0.152 0.000 0.879 125 N CB 0.240 38.615 38.487 -0.187 0.000 0.983 125 N HN 0.451 nan 8.380 nan 0.000 0.471 126 Y N 1.764 121.973 120.300 -0.152 0.000 2.308 126 Y HA 0.322 4.873 4.550 0.001 0.000 0.329 126 Y C -0.253 175.552 175.900 -0.157 0.000 1.111 126 Y CA -0.951 56.977 58.100 -0.287 0.000 1.179 126 Y CB 0.885 38.985 38.460 -0.599 0.000 1.201 126 Y HN -0.183 nan 8.280 nan 0.000 0.483 127 E N 8.794 128.408 120.200 -0.977 0.000 2.101 127 E HA 0.377 4.727 4.350 0.000 0.000 0.260 127 E C -2.316 173.794 176.600 -0.817 0.000 0.897 127 E CA -3.016 52.979 56.400 -0.675 0.000 0.744 127 E CB 1.223 30.690 29.700 -0.388 0.000 1.140 127 E HN 0.385 nan 8.360 nan 0.000 0.419 128 P HA -0.144 nan 4.420 nan 0.000 0.222 128 P C 0.778 178.034 177.300 -0.072 0.000 1.147 128 P CA 0.870 63.893 63.100 -0.127 0.000 0.790 128 P CB 0.319 32.066 31.700 0.078 0.000 0.780 129 R N 0.276 120.703 120.500 -0.122 0.000 2.096 129 R HA -0.066 4.274 4.340 0.000 0.000 0.235 129 R C 2.407 178.652 176.300 -0.092 0.000 1.127 129 R CA 2.120 58.169 56.100 -0.084 0.000 0.968 129 R CB -0.682 29.563 30.300 -0.090 0.000 0.861 129 R HN 0.372 nan 8.270 nan 0.000 0.440 130 S N -1.931 113.679 115.700 -0.149 0.000 2.499 130 S HA 0.179 4.649 4.470 0.000 0.000 0.225 130 S C 1.458 176.016 174.600 -0.071 0.000 1.050 130 S CA 0.379 58.495 58.200 -0.140 0.000 0.928 130 S CB 0.998 64.079 63.200 -0.199 0.000 0.803 130 S HN 0.455 nan 8.310 nan 0.000 0.506 131 G N 1.260 110.031 108.800 -0.047 0.000 2.141 131 G HA2 -0.215 3.745 3.960 0.000 0.000 0.242 131 G HA3 -0.215 3.745 3.960 0.000 0.000 0.242 131 G C -0.218 174.918 174.900 0.393 0.000 0.982 131 G CA 0.105 45.389 45.100 0.307 0.000 0.662 131 G HN 0.581 nan 8.290 nan 0.000 0.527 132 K N -0.332 120.084 120.400 0.026 0.000 2.182 132 K HA 0.611 4.931 4.320 0.000 0.000 0.262 132 K C -0.609 176.048 176.600 0.095 0.000 0.957 132 K CA -0.992 55.379 56.287 0.140 0.000 0.842 132 K CB 1.668 34.105 32.500 -0.105 0.000 1.099 132 K HN 0.103 nan 8.250 nan 0.000 0.438 133 F N 1.775 121.805 119.950 0.133 0.000 2.410 133 F HA 0.204 4.732 4.527 0.001 0.000 0.348 133 F C -0.371 175.427 175.800 -0.003 0.000 1.106 133 F CA 0.152 58.142 58.000 -0.017 0.000 1.163 133 F CB 1.049 40.071 39.000 0.036 0.000 1.129 133 F HN 0.322 nan 8.300 nan 0.000 0.516 134 T N 6.222 120.301 114.554 -0.793 0.000 2.786 134 T HA 0.174 4.524 4.350 0.000 0.000 0.283 134 T C -0.875 173.320 174.700 -0.842 0.000 0.992 134 T CA -0.477 61.278 62.100 -0.574 0.000 0.954 134 T CB 0.679 69.358 68.868 -0.314 0.000 0.934 134 T HN 0.826 nan 8.240 nan 0.000 0.440 135 C N 4.799 123.824 119.300 -0.458 0.000 2.651 135 C HA 0.245 4.705 4.460 0.000 0.000 0.410 135 C C 1.498 176.424 174.990 -0.106 0.000 1.372 135 C CA 0.055 58.946 59.018 -0.213 0.000 1.707 135 C CB -1.132 26.630 27.740 0.037 0.000 2.501 135 C HN 0.964 nan 8.230 nan 0.000 0.598 136 K N 3.349 123.723 120.400 -0.043 0.000 2.350 136 K HA 0.160 4.480 4.320 0.000 0.000 0.196 136 K C -0.096 176.562 176.600 0.097 0.000 1.084 136 K CA 0.507 56.803 56.287 0.014 0.000 0.967 136 K CB 0.462 32.964 32.500 0.003 0.000 0.950 136 K HN 0.543 nan 8.250 nan 0.000 0.512 137 V N 4.478 124.507 119.914 0.192 0.000 2.293 137 V HA 0.215 4.335 4.120 0.000 0.000 0.275 137 V C -2.552 173.734 176.094 0.321 0.000 1.021 137 V CA -2.158 60.278 62.300 0.228 0.000 0.815 137 V CB 0.849 32.814 31.823 0.237 0.000 1.025 137 V HN 0.008 nan 8.190 nan 0.000 0.448 138 P HA 0.403 nan 4.420 nan 0.000 0.265 138 P C 0.468 177.933 177.300 0.276 0.000 1.193 138 P CA 0.778 64.029 63.100 0.252 0.000 0.765 138 P CB 0.774 32.570 31.700 0.160 0.000 0.823 139 G N 1.584 110.597 108.800 0.355 0.000 2.323 139 G HA2 0.275 4.235 3.960 0.000 0.000 0.291 139 G HA3 0.275 4.235 3.960 0.000 0.000 0.291 139 G C -1.907 173.150 174.900 0.262 0.000 1.278 139 G CA -0.845 44.391 45.100 0.227 0.000 0.860 139 G HN 0.397 nan 8.290 nan 0.000 0.504 140 L N 0.564 121.841 121.223 0.090 0.000 2.292 140 L HA 0.635 4.975 4.340 0.000 0.000 0.284 140 L C -0.874 175.896 176.870 -0.167 0.000 1.065 140 L CA -0.609 54.293 54.840 0.103 0.000 0.806 140 L CB 1.013 43.168 42.059 0.160 0.000 1.175 140 L HN 0.510 nan 8.230 nan 0.000 0.431 141 Y N 1.662 121.932 120.300 -0.050 0.000 2.536 141 Y HA 0.402 4.952 4.550 -0.000 0.000 0.347 141 Y C -0.693 174.976 175.900 -0.385 0.000 1.000 141 Y CA -0.668 57.239 58.100 -0.322 0.000 1.051 141 Y CB 2.021 40.209 38.460 -0.454 0.000 1.259 141 Y HN 0.319 nan 8.280 nan 0.000 0.468 142 Y N 2.500 122.321 120.300 -0.798 0.000 2.352 142 Y HA 0.642 5.192 4.550 0.001 0.000 0.339 142 Y C -1.837 173.401 175.900 -1.102 0.000 0.992 142 Y CA -1.858 55.756 58.100 -0.811 0.000 1.100 142 Y CB 0.582 38.476 38.460 -0.944 0.000 1.192 142 Y HN 0.439 nan 8.280 nan 0.000 0.458 143 F N 3.022 122.466 119.950 -0.845 0.000 2.522 143 F HA 0.713 5.240 4.527 -0.000 0.000 0.324 143 F C 0.268 175.568 175.800 -0.834 0.000 1.077 143 F CA -0.659 56.929 58.000 -0.686 0.000 0.944 143 F CB 2.371 41.242 39.000 -0.215 0.000 1.175 143 F HN 0.441 nan 8.300 nan 0.000 0.468 144 T N 1.429 115.785 114.554 -0.331 0.000 2.802 144 T HA 0.649 4.999 4.350 0.000 0.000 0.311 144 T C -2.116 172.568 174.700 -0.028 0.000 1.405 144 T CA -0.581 61.332 62.100 -0.311 0.000 1.016 144 T CB 1.253 69.864 68.868 -0.429 0.000 1.352 144 T HN 0.668 nan 8.240 nan 0.000 0.498 145 Y N 0.453 120.567 120.300 -0.310 0.000 2.592 145 Y HA 0.768 5.319 4.550 0.002 0.000 0.334 145 Y C -1.587 174.026 175.900 -0.478 0.000 1.136 145 Y CA -1.116 56.855 58.100 -0.215 0.000 1.042 145 Y CB 1.242 39.648 38.460 -0.089 0.000 1.325 145 Y HN 0.719 nan 8.280 nan 0.000 0.457 146 H N 2.062 121.178 119.070 0.077 0.000 2.689 146 H HA 0.805 5.360 4.556 -0.001 0.000 0.346 146 H C -1.306 174.162 175.328 0.234 0.000 1.037 146 H CA -0.667 55.393 56.048 0.020 0.000 1.234 146 H CB 2.084 31.849 29.762 0.006 0.000 1.572 146 H HN 0.999 nan 8.280 nan 0.000 0.524 147 A N 2.817 125.836 122.820 0.330 0.000 2.335 147 A HA 0.497 4.817 4.320 0.000 0.000 0.304 147 A C -0.240 177.472 177.584 0.214 0.000 1.118 147 A CA -0.674 51.557 52.037 0.324 0.000 0.757 147 A CB 1.024 20.249 19.000 0.376 0.000 1.188 147 A HN 0.571 nan 8.150 nan 0.000 0.460 148 S N 0.998 116.807 115.700 0.182 0.000 2.586 148 S HA 0.696 5.166 4.470 0.000 0.000 0.274 148 S C 0.285 174.942 174.600 0.094 0.000 1.281 148 S CA -0.252 58.032 58.200 0.141 0.000 1.035 148 S CB 1.197 64.484 63.200 0.146 0.000 0.962 148 S HN 1.079 nan 8.310 nan 0.000 0.512 149 S N 0.686 116.419 115.700 0.055 0.000 2.570 149 S HA 0.519 4.989 4.470 0.000 0.000 0.270 149 S C -0.281 174.219 174.600 -0.166 0.000 1.149 149 S CA -0.774 57.411 58.200 -0.025 0.000 0.837 149 S CB 1.434 64.648 63.200 0.023 0.000 1.124 149 S HN 0.716 nan 8.310 nan 0.000 0.465 150 R N 1.027 121.355 120.500 -0.287 0.000 2.476 150 R HA 0.384 4.724 4.340 0.000 0.000 0.276 150 R C 0.605 176.735 176.300 -0.284 0.000 0.941 150 R CA 0.538 56.322 56.100 -0.526 0.000 1.088 150 R CB 0.423 30.292 30.300 -0.719 0.000 1.216 150 R HN 0.771 nan 8.270 nan 0.000 0.533 151 G N -0.431 108.276 108.800 -0.155 0.000 2.664 151 G HA2 0.123 4.083 3.960 0.000 0.000 0.303 151 G HA3 0.123 4.083 3.960 0.000 0.000 0.303 151 G C -1.503 173.360 174.900 -0.062 0.000 1.243 151 G CA -0.797 44.240 45.100 -0.104 0.000 0.826 151 G HN 0.054 nan 8.290 nan 0.000 0.498 152 N N 0.162 118.786 118.700 -0.126 0.000 2.492 152 N HA 0.451 5.191 4.740 0.000 0.000 0.262 152 N C -0.837 174.652 175.510 -0.034 0.000 1.202 152 N CA 0.031 52.975 53.050 -0.177 0.000 0.926 152 N CB 1.692 39.782 38.487 -0.662 0.000 1.078 152 N HN 0.469 nan 8.380 nan 0.000 0.454 153 L N 2.375 123.672 121.223 0.124 0.000 2.436 153 L HA 0.527 4.867 4.340 0.000 0.000 0.268 153 L C -1.515 175.481 176.870 0.209 0.000 0.974 153 L CA -0.530 54.388 54.840 0.129 0.000 0.826 153 L CB 1.344 43.477 42.059 0.122 0.000 1.291 153 L HN 0.557 nan 8.230 nan 0.000 0.406 154 c N 4.045 122.738 118.600 0.155 0.000 2.482 154 c HA 0.823 5.393 4.570 0.000 0.000 0.317 154 c C -0.426 173.715 174.090 0.086 0.000 1.197 154 c CA -0.942 55.480 56.329 0.155 0.000 1.432 154 c CB 1.475 44.077 42.510 0.153 0.000 2.062 154 c HN 0.715 nan 8.230 nan 0.000 0.471 155 V N 4.528 124.495 119.914 0.088 0.000 2.735 155 V HA 0.627 4.747 4.120 0.000 0.000 0.310 155 V C -1.180 174.902 176.094 -0.021 0.000 1.061 155 V CA -0.327 61.971 62.300 -0.004 0.000 0.913 155 V CB 2.051 33.804 31.823 -0.116 0.000 1.005 155 V HN 0.908 nan 8.190 nan 0.000 0.428 156 N N 4.458 123.110 118.700 -0.080 0.000 2.438 156 N HA 0.436 5.176 4.740 0.000 0.000 0.282 156 N C -0.853 174.545 175.510 -0.187 0.000 1.037 156 N CA -0.249 52.724 53.050 -0.128 0.000 0.942 156 N CB 1.884 40.299 38.487 -0.121 0.000 1.136 156 N HN 0.653 nan 8.380 nan 0.000 0.481 157 L N 3.274 124.382 121.223 -0.193 0.000 2.260 157 L HA 0.393 4.733 4.340 0.000 0.000 0.289 157 L C -0.642 176.036 176.870 -0.319 0.000 1.057 157 L CA -0.083 54.622 54.840 -0.224 0.000 0.811 157 L CB 0.302 42.309 42.059 -0.087 0.000 1.184 157 L HN 0.347 nan 8.230 nan 0.000 0.429 158 M N 5.694 124.976 119.600 -0.530 0.000 2.336 158 M HA 0.503 4.983 4.480 0.000 0.000 0.342 158 M C -0.341 175.612 176.300 -0.578 0.000 1.128 158 M CA -0.219 54.668 55.300 -0.689 0.000 1.016 158 M CB 1.502 33.241 32.600 -1.436 0.000 1.665 158 M HN 0.607 nan 8.290 nan 0.000 0.445 159 R N 0.461 120.764 120.500 -0.329 0.000 2.854 159 R HA 0.845 5.185 4.340 0.000 0.000 0.271 159 R C -0.802 175.459 176.300 -0.066 0.000 0.994 159 R CA -0.231 55.766 56.100 -0.172 0.000 0.945 159 R CB 2.204 32.440 30.300 -0.107 0.000 1.194 159 R HN 0.911 nan 8.270 nan 0.000 0.476 160 G N 1.716 110.523 108.800 0.012 0.000 2.317 160 G HA2 -0.017 3.943 3.960 0.000 0.000 0.445 160 G HA3 -0.017 3.943 3.960 0.000 0.000 0.445 160 G C -0.582 174.360 174.900 0.069 0.000 1.486 160 G CA -0.635 44.488 45.100 0.040 0.000 0.991 160 G HN 0.620 nan 8.290 nan 0.000 0.660 161 R N -0.206 120.323 120.500 0.048 0.000 2.072 161 R HA 0.057 4.398 4.340 0.000 0.000 0.221 161 R C 2.088 178.408 176.300 0.034 0.000 1.166 161 R CA 1.734 57.856 56.100 0.037 0.000 0.917 161 R CB -0.108 30.206 30.300 0.023 0.000 0.815 161 R HN 0.618 nan 8.270 nan 0.000 0.444 162 E N -0.482 119.734 120.200 0.026 0.000 2.162 162 E HA 0.033 4.383 4.350 0.000 0.000 0.193 162 E C 0.673 177.293 176.600 0.032 0.000 0.953 162 E CA 0.353 56.764 56.400 0.018 0.000 0.849 162 E CB 0.276 29.980 29.700 0.007 0.000 0.810 162 E HN 0.150 nan 8.360 nan 0.000 0.470 163 R N 1.505 122.027 120.500 0.037 0.000 2.295 163 R HA 0.671 5.011 4.340 0.000 0.000 0.324 163 R C -0.063 176.275 176.300 0.063 0.000 0.968 163 R CA 0.143 56.270 56.100 0.045 0.000 0.837 163 R CB 0.509 30.824 30.300 0.026 0.000 1.133 163 R HN 0.160 nan 8.270 nan 0.000 0.450 164 A N 1.072 123.954 122.820 0.105 0.000 2.322 164 A HA 0.703 5.023 4.320 0.000 0.000 0.269 164 A C 0.502 178.091 177.584 0.009 0.000 1.094 164 A CA 0.362 52.456 52.037 0.094 0.000 0.807 164 A CB 0.545 19.693 19.000 0.246 0.000 1.047 164 A HN 1.668 nan 8.150 nan 0.000 0.487 165 Q N 0.883 120.651 119.800 -0.054 0.000 2.347 165 Q HA 0.575 4.915 4.340 0.000 0.000 0.271 165 Q C -0.383 175.543 176.000 -0.124 0.000 1.064 165 Q CA -0.587 55.175 55.803 -0.067 0.000 0.800 165 Q CB 1.012 29.724 28.738 -0.043 0.000 1.304 165 Q HN 0.999 nan 8.270 nan 0.000 0.438 166 K N 1.516 121.846 120.400 -0.116 0.000 2.368 166 K HA 0.353 4.673 4.320 0.000 0.000 0.282 166 K C -0.149 176.374 176.600 -0.129 0.000 1.035 166 K CA -0.054 56.146 56.287 -0.145 0.000 0.973 166 K CB 0.905 33.327 32.500 -0.130 0.000 0.957 166 K HN 0.421 nan 8.250 nan 0.000 0.474 167 V N 3.835 123.658 119.914 -0.151 0.000 2.374 167 V HA -0.033 4.087 4.120 0.000 0.000 0.241 167 V C 0.653 176.657 176.094 -0.151 0.000 1.034 167 V CA 1.105 63.331 62.300 -0.123 0.000 1.037 167 V CB 0.307 32.066 31.823 -0.105 0.000 0.682 167 V HN 0.794 nan 8.190 nan 0.000 0.463 168 V N -3.768 116.011 119.914 -0.224 0.000 3.206 168 V HA 0.709 4.829 4.120 0.000 0.000 0.305 168 V C -0.850 175.015 176.094 -0.383 0.000 1.257 168 V CA -0.457 61.640 62.300 -0.339 0.000 1.057 168 V CB 1.742 33.242 31.823 -0.539 0.000 1.075 168 V HN 0.091 nan 8.190 nan 0.000 0.443 169 T N 2.305 116.622 114.554 -0.394 0.000 2.824 169 T HA 0.751 5.101 4.350 0.000 0.000 0.282 169 T C -1.214 173.288 174.700 -0.330 0.000 0.993 169 T CA 0.080 62.013 62.100 -0.279 0.000 0.967 169 T CB 0.957 69.747 68.868 -0.131 0.000 0.960 169 T HN 0.495 nan 8.240 nan 0.000 0.441 170 F N 1.676 121.655 119.950 0.048 0.000 2.427 170 F HA 0.545 5.072 4.527 -0.001 0.000 0.346 170 F C 0.367 176.215 175.800 0.080 0.000 1.120 170 F CA -0.863 57.184 58.000 0.078 0.000 1.033 170 F CB 0.917 40.020 39.000 0.173 0.000 1.126 170 F HN 0.438 nan 8.300 nan 0.000 0.462 171 c N 2.255 120.983 118.600 0.213 0.000 2.493 171 c HA 0.682 5.252 4.570 0.000 0.000 0.326 171 c C -0.851 173.302 174.090 0.105 0.000 1.200 171 c CA -0.602 55.817 56.329 0.149 0.000 1.739 171 c CB 1.688 44.207 42.510 0.014 0.000 2.300 171 c HN 0.747 nan 8.230 nan 0.000 0.500 172 D N 1.003 121.510 120.400 0.180 0.000 2.764 172 D HA 0.326 4.966 4.640 0.000 0.000 0.227 172 D C -1.528 174.982 176.300 0.349 0.000 1.347 172 D CA -0.243 53.850 54.000 0.155 0.000 0.953 172 D CB 0.942 41.825 40.800 0.138 0.000 1.476 172 D HN 0.366 nan 8.370 nan 0.000 0.585 173 Y N 0.723 121.060 120.300 0.062 0.000 2.403 173 Y HA 0.772 5.323 4.550 0.001 0.000 0.323 173 Y C 0.504 176.444 175.900 0.066 0.000 1.226 173 Y CA -1.501 56.635 58.100 0.059 0.000 1.235 173 Y CB 1.836 40.330 38.460 0.056 0.000 1.248 173 Y HN 0.431 nan 8.280 nan 0.000 0.489 174 A N 2.033 124.974 122.820 0.203 0.000 2.488 174 A HA 0.535 4.855 4.320 0.000 0.000 0.295 174 A C -2.415 175.255 177.584 0.143 0.000 1.045 174 A CA -0.638 51.488 52.037 0.148 0.000 0.703 174 A CB 0.933 19.983 19.000 0.083 0.000 1.271 174 A HN 0.649 nan 8.150 nan 0.000 0.400 175 Y N 3.123 123.443 120.300 0.034 0.000 2.328 175 Y HA 0.484 5.034 4.550 -0.000 0.000 0.336 175 Y C 0.641 176.555 175.900 0.023 0.000 0.960 175 Y CA -0.363 57.746 58.100 0.015 0.000 1.134 175 Y CB 1.126 39.602 38.460 0.027 0.000 1.166 175 Y HN 0.871 nan 8.280 nan 0.000 0.464 176 N N 3.241 121.664 118.700 -0.461 0.000 2.707 176 N HA -0.242 4.498 4.740 0.000 0.000 0.253 176 N C -1.018 174.424 175.510 -0.113 0.000 0.998 176 N CA 1.703 54.519 53.050 -0.390 0.000 0.751 176 N CB -0.788 37.301 38.487 -0.664 0.000 0.920 176 N HN 0.949 nan 8.380 nan 0.000 0.539 177 T N -1.461 113.082 114.554 -0.019 0.000 2.665 177 T HA 0.660 5.010 4.350 0.000 0.000 0.303 177 T C -1.750 173.040 174.700 0.151 0.000 1.334 177 T CA -0.567 61.618 62.100 0.142 0.000 1.011 177 T CB 0.301 69.249 68.868 0.134 0.000 1.573 177 T HN -0.027 nan 8.240 nan 0.000 0.492 178 F N 1.975 121.934 119.950 0.015 0.000 2.508 178 F HA 0.647 5.173 4.527 -0.001 0.000 0.325 178 F C 0.353 176.177 175.800 0.039 0.000 1.090 178 F CA -0.480 57.534 58.000 0.023 0.000 0.945 178 F CB 2.082 41.092 39.000 0.017 0.000 1.156 178 F HN 0.634 nan 8.300 nan 0.000 0.463 179 Q N 1.121 121.026 119.800 0.174 0.000 2.495 179 Q HA 0.831 5.171 4.340 0.000 0.000 0.287 179 Q C -2.197 173.880 176.000 0.129 0.000 1.078 179 Q CA -1.175 54.709 55.803 0.135 0.000 0.793 179 Q CB 2.794 31.596 28.738 0.107 0.000 1.459 179 Q HN 0.501 nan 8.270 nan 0.000 0.422 180 V N 0.773 120.754 119.914 0.111 0.000 2.531 180 V HA 0.671 4.791 4.120 0.000 0.000 0.301 180 V C -1.267 174.883 176.094 0.092 0.000 1.034 180 V CA 0.058 62.425 62.300 0.111 0.000 0.865 180 V CB 1.826 33.711 31.823 0.102 0.000 0.995 180 V HN 0.979 nan 8.190 nan 0.000 0.424 181 T N 4.084 118.695 114.554 0.095 0.000 2.926 181 T HA 0.754 5.104 4.350 0.000 0.000 0.289 181 T C -0.690 173.945 174.700 -0.108 0.000 1.054 181 T CA 0.017 62.135 62.100 0.029 0.000 1.015 181 T CB 1.893 70.804 68.868 0.072 0.000 1.167 181 T HN 1.036 nan 8.240 nan 0.000 0.526 182 T N 0.010 114.369 114.554 -0.326 0.000 2.894 182 T HA 0.748 5.098 4.350 0.000 0.000 0.309 182 T C -0.872 173.180 174.700 -1.080 0.000 1.208 182 T CA -0.035 61.602 62.100 -0.770 0.000 1.016 182 T CB 1.284 69.858 68.868 -0.491 0.000 1.192 182 T HN 1.040 nan 8.240 nan 0.000 0.491 183 G N 0.085 107.911 108.800 -1.624 0.000 2.692 183 G HA2 0.750 4.710 3.960 0.000 0.000 0.291 183 G HA3 0.750 4.710 3.960 0.000 0.000 0.291 183 G C -0.712 173.691 174.900 -0.828 0.000 1.423 183 G CA -0.193 43.934 45.100 -1.623 0.000 0.843 183 G HN 1.047 nan 8.290 nan 0.000 0.486 184 G N -1.237 107.348 108.800 -0.358 0.000 2.677 184 G HA2 0.729 4.689 3.960 0.000 0.000 0.291 184 G HA3 0.729 4.689 3.960 0.000 0.000 0.291 184 G C -1.689 173.302 174.900 0.151 0.000 1.435 184 G CA -0.713 44.311 45.100 -0.128 0.000 0.826 184 G HN 1.099 nan 8.290 nan 0.000 0.491 185 M N 0.650 120.289 119.600 0.065 0.000 2.346 185 M HA 0.440 4.920 4.480 0.000 0.000 0.287 185 M C -1.506 174.951 176.300 0.261 0.000 1.100 185 M CA -0.441 54.992 55.300 0.222 0.000 0.950 185 M CB 1.908 34.634 32.600 0.209 0.000 1.815 185 M HN 0.463 nan 8.290 nan 0.000 0.497 186 V N 5.891 126.001 119.914 0.326 0.000 2.461 186 V HA 0.558 4.678 4.120 0.000 0.000 0.275 186 V C -0.420 175.814 176.094 0.233 0.000 1.047 186 V CA -0.291 62.177 62.300 0.280 0.000 0.955 186 V CB 0.878 32.818 31.823 0.196 0.000 0.988 186 V HN 0.790 nan 8.190 nan 0.000 0.471 187 L N 4.205 125.595 121.223 0.278 0.000 2.381 187 L HA 0.599 4.939 4.340 0.000 0.000 0.268 187 L C -0.351 176.690 176.870 0.284 0.000 0.997 187 L CA -1.030 53.971 54.840 0.268 0.000 0.818 187 L CB 2.271 44.511 42.059 0.301 0.000 1.310 187 L HN 0.426 nan 8.230 nan 0.000 0.416 188 K N 2.511 123.042 120.400 0.219 0.000 2.262 188 K HA 0.505 4.825 4.320 0.000 0.000 0.282 188 K C -1.209 175.530 176.600 0.231 0.000 1.066 188 K CA -0.201 56.220 56.287 0.224 0.000 0.901 188 K CB 0.488 33.082 32.500 0.157 0.000 1.089 188 K HN 0.239 nan 8.250 nan 0.000 0.476 189 L N 3.524 124.932 121.223 0.309 0.000 2.325 189 L HA 0.465 4.805 4.340 0.000 0.000 0.278 189 L C 0.008 177.004 176.870 0.211 0.000 1.023 189 L CA -0.296 54.692 54.840 0.247 0.000 0.811 189 L CB 1.621 43.821 42.059 0.236 0.000 1.249 189 L HN 0.751 nan 8.230 nan 0.000 0.431 190 E N 0.851 121.138 120.200 0.145 0.000 2.232 190 E HA 0.341 4.691 4.350 0.000 0.000 0.264 190 E C -0.827 175.832 176.600 0.098 0.000 0.973 190 E CA -0.894 55.576 56.400 0.116 0.000 0.849 190 E CB 1.203 30.953 29.700 0.083 0.000 1.198 190 E HN 0.445 nan 8.360 nan 0.000 0.407 191 Q N -0.060 119.789 119.800 0.081 0.000 2.315 191 Q HA 0.069 4.409 4.340 0.000 0.000 0.289 191 Q C 0.692 176.710 176.000 0.030 0.000 1.044 191 Q CA 1.324 57.160 55.803 0.056 0.000 0.920 191 Q CB 0.286 29.052 28.738 0.047 0.000 1.214 191 Q HN 0.834 nan 8.270 nan 0.000 0.392 192 G N 2.896 111.697 108.800 0.001 0.000 2.267 192 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 192 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 192 G C -0.163 174.733 174.900 -0.007 0.000 0.998 192 G CA 0.336 45.427 45.100 -0.015 0.000 0.620 192 G HN 0.659 nan 8.290 nan 0.000 0.529 193 E N 1.480 121.692 120.200 0.020 0.000 2.376 193 E HA 0.352 4.702 4.350 0.000 0.000 0.266 193 E C 0.294 176.925 176.600 0.051 0.000 1.009 193 E CA 0.205 56.632 56.400 0.044 0.000 0.902 193 E CB 0.256 29.994 29.700 0.064 0.000 0.972 193 E HN 0.691 nan 8.360 nan 0.000 0.439 194 N N 0.706 119.462 118.700 0.093 0.000 2.456 194 N HA 0.437 5.177 4.740 0.000 0.000 0.296 194 N C -1.244 174.400 175.510 0.225 0.000 1.102 194 N CA -0.744 52.410 53.050 0.173 0.000 0.924 194 N CB 1.484 40.084 38.487 0.189 0.000 1.186 194 N HN 0.029 nan 8.380 nan 0.000 0.492 195 V N 1.207 121.275 119.914 0.256 0.000 2.656 195 V HA 0.773 4.893 4.120 0.000 0.000 0.307 195 V C -0.883 175.402 176.094 0.318 0.000 1.051 195 V CA -0.626 61.676 62.300 0.003 0.000 0.893 195 V CB 0.373 31.889 31.823 -0.513 0.000 0.999 195 V HN 0.838 nan 8.190 nan 0.000 0.426 196 F N 2.238 122.195 119.950 0.012 0.000 2.858 196 F HA 0.765 5.292 4.527 0.001 0.000 0.319 196 F C -1.795 173.897 175.800 -0.180 0.000 1.166 196 F CA -1.439 56.576 58.000 0.026 0.000 0.899 196 F CB 1.285 40.332 39.000 0.078 0.000 1.332 196 F HN 0.245 nan 8.300 nan 0.000 0.461 197 L N 2.016 123.165 121.223 -0.122 0.000 2.309 197 L HA 0.594 4.934 4.340 0.000 0.000 0.282 197 L C -0.627 176.262 176.870 0.032 0.000 1.036 197 L CA -0.657 54.050 54.840 -0.222 0.000 0.806 197 L CB 1.750 43.557 42.059 -0.420 0.000 1.220 197 L HN 0.726 nan 8.230 nan 0.000 0.429 198 Q N 1.916 121.696 119.800 -0.033 0.000 2.353 198 Q HA 0.676 5.016 4.340 0.000 0.000 0.268 198 Q C -0.969 175.025 176.000 -0.011 0.000 1.045 198 Q CA -0.664 55.166 55.803 0.046 0.000 0.811 198 Q CB 2.486 31.260 28.738 0.060 0.000 1.305 198 Q HN 0.788 nan 8.270 nan 0.000 0.447 199 A N 2.047 124.867 122.820 -0.001 0.000 2.296 199 A HA 0.674 4.994 4.320 0.000 0.000 0.264 199 A C 0.062 177.643 177.584 -0.006 0.000 1.097 199 A CA 0.205 52.233 52.037 -0.014 0.000 0.811 199 A CB 0.636 19.624 19.000 -0.020 0.000 1.072 199 A HN 0.856 nan 8.150 nan 0.000 0.495 200 T N -2.772 111.780 114.554 -0.003 0.000 2.693 200 T HA 0.412 4.762 4.350 0.000 0.000 0.278 200 T C 0.381 175.081 174.700 -0.001 0.000 0.994 200 T CA 0.088 62.189 62.100 0.003 0.000 1.033 200 T CB 0.785 69.663 68.868 0.017 0.000 1.342 200 T HN 0.375 nan 8.240 nan 0.000 0.538 201 D N 0.223 120.623 120.400 0.001 0.000 2.263 201 D HA -0.001 4.639 4.640 0.000 0.000 0.208 201 D C 0.048 176.337 176.300 -0.018 0.000 0.971 201 D CA 0.921 54.915 54.000 -0.009 0.000 0.867 201 D CB -0.118 40.679 40.800 -0.006 0.000 0.929 201 D HN 0.315 nan 8.370 nan 0.000 0.492 202 K N 0.930 121.327 120.400 -0.005 0.000 2.231 202 K HA 0.189 4.509 4.320 0.000 0.000 0.275 202 K C 0.264 176.860 176.600 -0.007 0.000 1.105 202 K CA -0.277 55.998 56.287 -0.019 0.000 0.931 202 K CB 0.477 32.992 32.500 0.025 0.000 1.296 202 K HN 0.030 nan 8.250 nan 0.000 0.446 203 N N -0.288 118.395 118.700 -0.028 0.000 2.194 203 N HA -0.018 4.722 4.740 0.000 0.000 0.231 203 N C -0.556 174.934 175.510 -0.034 0.000 1.247 203 N CA -0.420 52.615 53.050 -0.025 0.000 0.884 203 N CB 0.591 39.060 38.487 -0.030 0.000 1.146 203 N HN 0.136 nan 8.380 nan 0.000 0.516 204 S N 1.028 116.703 115.700 -0.042 0.000 2.465 204 S HA 0.272 4.742 4.470 0.000 0.000 0.307 204 S C -0.425 174.156 174.600 -0.033 0.000 1.187 204 S CA -0.494 57.673 58.200 -0.056 0.000 1.141 204 S CB -0.777 62.373 63.200 -0.082 0.000 1.108 204 S HN 0.439 nan 8.310 nan 0.000 0.525 205 L N 6.276 127.479 121.223 -0.033 0.000 2.436 205 L HA 0.628 4.968 4.340 0.000 0.000 0.268 205 L C -1.346 175.513 176.870 -0.019 0.000 0.974 205 L CA -0.626 54.207 54.840 -0.011 0.000 0.826 205 L CB 1.505 43.558 42.059 -0.010 0.000 1.291 205 L HN 0.548 nan 8.230 nan 0.000 0.406 206 L N 3.983 125.210 121.223 0.008 0.000 2.331 206 L HA 0.842 5.182 4.340 0.000 0.000 0.275 206 L C 0.214 177.109 176.870 0.042 0.000 1.022 206 L CA -0.698 54.154 54.840 0.020 0.000 0.812 206 L CB 1.787 43.873 42.059 0.044 0.000 1.257 206 L HN 0.766 nan 8.230 nan 0.000 0.435 207 G N 3.899 112.719 108.800 0.032 0.000 2.782 207 G HA2 0.666 4.626 3.960 0.000 0.000 0.280 207 G HA3 0.666 4.626 3.960 0.000 0.000 0.280 207 G C -0.941 173.984 174.900 0.041 0.000 1.526 207 G CA -0.318 44.809 45.100 0.045 0.000 1.083 207 G HN 0.565 nan 8.290 nan 0.000 0.552 208 M N 0.277 119.908 119.600 0.052 0.000 2.790 208 M HA 0.578 5.058 4.480 0.000 0.000 0.272 208 M C -1.270 175.050 176.300 0.033 0.000 1.168 208 M CA -1.002 54.320 55.300 0.036 0.000 0.829 208 M CB 1.873 34.499 32.600 0.043 0.000 1.675 208 M HN 0.341 nan 8.290 nan 0.000 0.505 209 E N 0.726 120.934 120.200 0.014 0.000 2.417 209 E HA 0.430 4.780 4.350 0.000 0.000 0.261 209 E C 1.020 177.632 176.600 0.020 0.000 1.000 209 E CA 1.765 58.170 56.400 0.008 0.000 0.919 209 E CB 0.233 29.930 29.700 -0.005 0.000 0.955 209 E HN 1.060 nan 8.360 nan 0.000 0.455 210 G N 2.791 111.605 108.800 0.023 0.000 2.175 210 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 210 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 210 G C 0.168 175.094 174.900 0.043 0.000 0.982 210 G CA -0.006 45.108 45.100 0.023 0.000 0.641 210 G HN 1.240 nan 8.290 nan 0.000 0.527 211 A N 0.053 122.912 122.820 0.065 0.000 3.044 211 A HA 0.622 4.942 4.320 0.000 0.000 0.289 211 A C -0.234 177.412 177.584 0.103 0.000 1.236 211 A CA 0.025 52.121 52.037 0.098 0.000 0.871 211 A CB -0.168 18.916 19.000 0.141 0.000 1.424 211 A HN 0.433 nan 8.150 nan 0.000 0.564 212 N N 0.270 119.032 118.700 0.103 0.000 2.476 212 N HA 0.641 5.381 4.740 0.000 0.000 0.275 212 N C -0.275 175.342 175.510 0.178 0.000 1.190 212 N CA -0.461 52.665 53.050 0.126 0.000 0.977 212 N CB 1.214 39.771 38.487 0.116 0.000 1.200 212 N HN 0.300 nan 8.380 nan 0.000 0.515 213 S N 0.669 116.508 115.700 0.233 0.000 2.532 213 S HA 0.530 5.000 4.470 0.000 0.000 0.299 213 S C -0.943 173.961 174.600 0.507 0.000 1.105 213 S CA -0.581 57.827 58.200 0.348 0.000 1.018 213 S CB 0.779 64.160 63.200 0.303 0.000 1.021 213 S HN 0.429 nan 8.310 nan 0.000 0.483 214 I N 2.962 123.821 120.570 0.482 0.000 2.769 214 I HA 0.722 4.892 4.170 0.000 0.000 0.298 214 I C -2.039 174.145 176.117 0.111 0.000 1.128 214 I CA -0.970 60.533 61.300 0.338 0.000 1.031 214 I CB 1.648 39.790 38.000 0.237 0.000 1.235 214 I HN 0.597 nan 8.210 nan 0.000 0.423 215 F N 5.680 125.364 119.950 -0.443 0.000 2.561 215 F HA 0.725 5.252 4.527 -0.001 0.000 0.313 215 F C -1.253 174.317 175.800 -0.383 0.000 1.126 215 F CA -0.623 57.024 58.000 -0.589 0.000 0.918 215 F CB 1.910 40.094 39.000 -1.359 0.000 1.199 215 F HN 0.387 nan 8.300 nan 0.000 0.444 216 S N 2.260 117.576 115.700 -0.639 0.000 2.588 216 S HA 0.965 5.435 4.470 0.000 0.000 0.275 216 S C -0.668 173.104 174.600 -1.380 0.000 1.130 216 S CA -0.537 57.029 58.200 -1.056 0.000 0.855 216 S CB 2.078 65.015 63.200 -0.439 0.000 1.116 216 S HN 1.109 nan 8.310 nan 0.000 0.472 217 G N 0.888 108.612 108.800 -1.793 0.000 2.673 217 G HA2 0.740 4.700 3.960 0.000 0.000 0.292 217 G HA3 0.740 4.700 3.960 0.000 0.000 0.292 217 G C -1.862 172.585 174.900 -0.754 0.000 1.450 217 G CA -0.720 43.581 45.100 -1.332 0.000 0.837 217 G HN 0.788 nan 8.290 nan 0.000 0.505 218 F N -0.656 118.921 119.950 -0.621 0.000 2.665 218 F HA 0.705 5.231 4.527 -0.002 0.000 0.308 218 F C -1.098 174.515 175.800 -0.313 0.000 1.112 218 F CA -1.565 56.237 58.000 -0.330 0.000 0.972 218 F CB 1.442 40.279 39.000 -0.271 0.000 1.295 218 F HN 0.556 nan 8.300 nan 0.000 0.440 219 L N 3.394 124.564 121.223 -0.088 0.000 2.455 219 L HA 0.349 4.689 4.340 0.000 0.000 0.272 219 L C -0.350 176.319 176.870 -0.334 0.000 1.174 219 L CA 0.165 54.676 54.840 -0.549 0.000 0.869 219 L CB 0.753 42.559 42.059 -0.423 0.000 1.130 219 L HN 0.920 nan 8.230 nan 0.000 0.474 220 L N 4.188 125.102 121.223 -0.516 0.000 2.276 220 L HA 0.296 4.636 4.340 0.000 0.000 0.194 220 L C -0.317 175.930 176.870 -1.040 0.000 1.099 220 L CA 0.324 54.734 54.840 -0.716 0.000 0.800 220 L CB -0.017 41.660 42.059 -0.636 0.000 0.994 220 L HN 0.455 nan 8.230 nan 0.000 0.475 221 F N 0.077 119.945 119.950 -0.136 0.000 2.585 221 F HA 0.405 4.931 4.527 -0.001 0.000 0.319 221 F C -2.481 173.263 175.800 -0.093 0.000 1.165 221 F CA -2.330 55.619 58.000 -0.086 0.000 0.949 221 F CB 1.062 40.035 39.000 -0.044 0.000 1.218 221 F HN -0.200 nan 8.300 nan 0.000 0.453 222 P HA 0.487 nan 4.420 nan 0.000 0.275 222 P C 0.142 177.504 177.300 0.103 0.000 1.228 222 P CA 1.077 64.220 63.100 0.071 0.000 0.786 222 P CB 1.556 33.294 31.700 0.063 0.000 0.927 223 D N -1.967 118.496 120.400 0.105 0.000 1.629 223 D HA 0.242 4.882 4.640 0.000 0.000 0.264 223 D C 0.314 176.675 176.300 0.102 0.000 0.455 223 D CA 0.992 55.046 54.000 0.091 0.000 1.162 223 D CB -1.492 39.353 40.800 0.075 0.000 1.444 223 D HN 0.791 nan 8.370 nan 0.000 0.809 224 M N 0.000 119.669 119.600 0.115 0.000 2.572 224 M HA 0.000 4.480 4.480 0.000 0.000 0.227 224 M CA 0.000 nan 55.300 nan 0.000 0.988 224 M CB 0.000 nan 32.600 nan 0.000 1.302 224 M HN 0.000 nan 8.290 nan 0.000 0.411