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 2bmj_1_A DATA FIRST_RESID 65 DATA SEQUENCE MRSIPELRLG VLGDARSGKS SLIHRFLTGS YQVLEKTESE QYKKEMLVDG DATA SEQUENCE QTHLVLIREE AGAPDAKFSG WADAVIFVFS LEDENSFQAV SRLHGQLSSL DATA SEQUENCE RGXXRGGLAL ALVGTQDRIS ASSPRVVGDA RARALCADMK RCSYYETCAT DATA SEQUENCE YGLNVDRVFQ EVAQKVVTLR KQQQLL 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 65 M HA 0.000 nan 4.480 nan 0.000 0.227 65 M C 0.000 176.294 176.300 -0.010 0.000 1.140 65 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 65 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 66 R N 1.645 122.138 120.500 -0.012 0.000 2.538 66 R HA 0.290 4.621 4.340 -0.014 0.000 0.282 66 R C -0.299 175.988 176.300 -0.022 0.000 1.009 66 R CA 0.551 56.640 56.100 -0.017 0.000 1.063 66 R CB 0.714 31.003 30.300 -0.018 0.000 0.945 66 R HN 0.642 nan 8.270 nan 0.000 0.414 67 S N 4.082 119.765 115.700 -0.029 0.000 2.579 67 S HA 0.201 4.663 4.470 -0.014 0.000 0.275 67 S C 0.162 174.733 174.600 -0.049 0.000 1.345 67 S CA -0.155 58.024 58.200 -0.036 0.000 1.031 67 S CB 0.521 63.696 63.200 -0.041 0.000 0.892 67 S HN 0.514 nan 8.310 nan 0.000 0.529 68 I N 4.100 124.642 120.570 -0.046 0.000 2.502 68 I HA 0.263 4.425 4.170 -0.014 0.000 0.276 68 I C -2.193 173.884 176.117 -0.067 0.000 1.057 68 I CA -1.953 59.315 61.300 -0.053 0.000 1.163 68 I CB 1.173 39.161 38.000 -0.021 0.000 1.288 68 I HN 0.372 nan 8.210 nan 0.000 0.479 69 P HA 0.149 nan 4.420 nan 0.000 0.271 69 P C -0.703 176.580 177.300 -0.028 0.000 1.216 69 P CA -0.079 62.932 63.100 -0.148 0.000 0.771 69 P CB 0.909 32.359 31.700 -0.416 0.000 0.864 70 E N 2.641 122.876 120.200 0.059 0.000 2.248 70 E HA 0.475 4.817 4.350 -0.014 0.000 0.267 70 E C -1.472 175.166 176.600 0.063 0.000 0.877 70 E CA -0.754 55.690 56.400 0.073 0.000 0.759 70 E CB 1.091 30.810 29.700 0.030 0.000 1.182 70 E HN 0.340 nan 8.360 nan 0.000 0.418 71 L N 4.144 125.396 121.223 0.048 0.000 2.333 71 L HA 0.576 4.908 4.340 -0.014 0.000 0.280 71 L C -0.153 176.646 176.870 -0.118 0.000 1.004 71 L CA -0.841 53.971 54.840 -0.046 0.000 0.820 71 L CB 1.795 43.835 42.059 -0.032 0.000 1.247 71 L HN 0.464 nan 8.230 nan 0.000 0.416 72 R N 4.728 125.031 120.500 -0.328 0.000 2.246 72 R HA 0.623 4.955 4.340 -0.014 0.000 0.332 72 R C -1.223 174.760 176.300 -0.528 0.000 0.974 72 R CA -0.488 55.210 56.100 -0.671 0.000 0.837 72 R CB 1.187 30.604 30.300 -1.473 0.000 1.145 72 R HN 0.503 nan 8.270 nan 0.000 0.467 73 L N 2.309 123.440 121.223 -0.153 0.000 2.325 73 L HA 0.549 4.881 4.340 -0.014 0.000 0.281 73 L C 0.633 177.628 176.870 0.208 0.000 1.004 73 L CA -0.937 53.899 54.840 -0.007 0.000 0.823 73 L CB 1.942 44.045 42.059 0.074 0.000 1.236 73 L HN 0.649 nan 8.230 nan 0.000 0.415 74 G N 2.259 111.135 108.800 0.126 0.000 2.437 74 G HA2 0.638 4.589 3.960 -0.014 0.000 0.319 74 G HA3 0.638 4.589 3.960 -0.014 0.000 0.319 74 G C -0.871 174.203 174.900 0.290 0.000 1.158 74 G CA -0.402 44.900 45.100 0.337 0.000 0.899 74 G HN 0.299 nan 8.290 nan 0.000 0.502 75 V N 1.554 121.685 119.914 0.362 0.000 2.569 75 V HA 0.482 4.594 4.120 -0.014 0.000 0.301 75 V C -0.300 175.833 176.094 0.064 0.000 1.044 75 V CA -0.497 61.888 62.300 0.141 0.000 0.874 75 V CB 1.358 33.282 31.823 0.169 0.000 1.002 75 V HN 0.607 nan 8.190 nan 0.000 0.424 76 L N 3.610 124.803 121.223 -0.049 0.000 2.354 76 L HA 1.062 5.394 4.340 -0.014 0.000 0.264 76 L C 0.339 177.260 176.870 0.085 0.000 1.008 76 L CA -0.470 54.343 54.840 -0.044 0.000 0.819 76 L CB 2.439 44.425 42.059 -0.121 0.000 1.339 76 L HN 0.868 nan 8.230 nan 0.000 0.420 77 G N 0.504 109.368 108.800 0.106 0.000 2.376 77 G HA2 0.284 4.236 3.960 -0.014 0.000 0.302 77 G HA3 0.284 4.236 3.960 -0.014 0.000 0.302 77 G C -1.950 173.014 174.900 0.106 0.000 1.586 77 G CA -0.733 44.457 45.100 0.150 0.000 0.907 77 G HN 0.616 nan 8.290 nan 0.000 0.655 78 D N 0.044 120.515 120.400 0.117 0.000 2.414 78 D HA 0.546 5.178 4.640 -0.014 0.000 0.251 78 D C 1.578 177.927 176.300 0.081 0.000 1.252 78 D CA 0.226 54.277 54.000 0.086 0.000 0.999 78 D CB 0.972 41.823 40.800 0.085 0.000 1.093 78 D HN 0.889 nan 8.370 nan 0.000 0.515 79 A N -0.841 122.016 122.820 0.063 0.000 2.172 79 A HA 0.117 4.428 4.320 -0.014 0.000 0.216 79 A C 2.258 179.880 177.584 0.063 0.000 1.154 79 A CA 1.922 53.991 52.037 0.054 0.000 0.701 79 A CB -0.911 18.113 19.000 0.040 0.000 0.789 79 A HN 0.684 nan 8.150 nan 0.000 0.465 80 R N 0.108 120.655 120.500 0.079 0.000 2.334 80 R HA 0.193 4.525 4.340 -0.014 0.000 0.216 80 R C 2.011 178.372 176.300 0.103 0.000 0.905 80 R CA 1.271 57.422 56.100 0.086 0.000 1.064 80 R CB -1.466 28.889 30.300 0.092 0.000 1.046 80 R HN 0.843 nan 8.270 nan 0.000 0.508 81 S N -1.471 114.296 115.700 0.113 0.000 2.423 81 S HA 0.215 4.677 4.470 -0.014 0.000 0.231 81 S C 1.948 176.598 174.600 0.084 0.000 1.014 81 S CA 1.056 59.333 58.200 0.127 0.000 0.965 81 S CB -0.045 63.247 63.200 0.153 0.000 0.785 81 S HN 1.645 nan 8.310 nan 0.000 0.495 82 G N 2.051 110.901 108.800 0.083 0.000 2.141 82 G HA2 -0.331 3.621 3.960 -0.014 0.000 0.231 82 G HA3 -0.331 3.621 3.960 -0.014 0.000 0.231 82 G C 0.701 175.652 174.900 0.084 0.000 0.984 82 G CA 0.495 45.645 45.100 0.084 0.000 0.660 82 G HN 0.779 nan 8.290 nan 0.000 0.525 83 K N 0.060 120.511 120.400 0.085 0.000 2.147 83 K HA 0.087 4.399 4.320 -0.014 0.000 0.205 83 K C 2.282 178.941 176.600 0.099 0.000 1.049 83 K CA 1.861 58.205 56.287 0.096 0.000 0.936 83 K CB -0.308 32.252 32.500 0.101 0.000 0.722 83 K HN 0.242 nan 8.250 nan 0.000 0.446 84 S N 1.135 116.880 115.700 0.076 0.000 2.371 84 S HA -0.060 4.402 4.470 -0.014 0.000 0.224 84 S C 2.076 176.697 174.600 0.035 0.000 1.029 84 S CA 1.250 59.485 58.200 0.057 0.000 0.978 84 S CB -0.178 63.040 63.200 0.031 0.000 0.833 84 S HN 0.364 nan 8.310 nan 0.000 0.466 85 S N 1.773 117.488 115.700 0.025 0.000 2.382 85 S HA -0.030 4.432 4.470 -0.014 0.000 0.228 85 S C 1.813 176.479 174.600 0.110 0.000 1.027 85 S CA 0.823 59.031 58.200 0.014 0.000 0.991 85 S CB -0.408 62.791 63.200 -0.000 0.000 0.823 85 S HN 0.344 nan 8.310 nan 0.000 0.469 86 L N 1.794 123.092 121.223 0.126 0.000 2.017 86 L HA 0.013 4.345 4.340 -0.014 0.000 0.208 86 L C 1.915 178.874 176.870 0.147 0.000 1.073 86 L CA 1.614 56.544 54.840 0.151 0.000 0.745 86 L CB -0.462 41.688 42.059 0.153 0.000 0.894 86 L HN 0.263 nan 8.230 nan 0.000 0.432 87 I N -1.143 119.498 120.570 0.118 0.000 2.226 87 I HA -0.312 3.850 4.170 -0.014 0.000 0.245 87 I C 2.570 178.610 176.117 -0.128 0.000 1.100 87 I CA 1.465 62.765 61.300 0.000 0.000 1.374 87 I CB -0.601 37.364 38.000 -0.058 0.000 1.057 87 I HN 0.447 nan 8.210 nan 0.000 0.413 88 H N 1.055 120.020 119.070 -0.175 0.000 2.389 88 H HA -0.172 4.375 4.556 -0.015 0.000 0.299 88 H C 2.373 177.620 175.328 -0.136 0.000 1.081 88 H CA 1.568 57.499 56.048 -0.195 0.000 1.345 88 H CB 0.216 29.882 29.762 -0.160 0.000 1.393 88 H HN 0.072 nan 8.280 nan 0.000 0.520 89 R N 0.594 121.061 120.500 -0.054 0.000 2.083 89 R HA -0.174 4.157 4.340 -0.014 0.000 0.237 89 R C 2.337 178.568 176.300 -0.115 0.000 1.137 89 R CA 1.888 57.959 56.100 -0.048 0.000 0.951 89 R CB -1.486 28.864 30.300 0.084 0.000 0.851 89 R HN 0.315 nan 8.270 nan 0.000 0.434 90 F N 0.479 120.250 119.950 -0.298 0.000 2.095 90 F HA -0.099 4.419 4.527 -0.015 0.000 0.298 90 F C 1.707 177.269 175.800 -0.395 0.000 1.104 90 F CA 1.628 59.367 58.000 -0.435 0.000 1.232 90 F CB -0.385 38.038 39.000 -0.961 0.000 0.987 90 F HN 0.054 nan 8.300 nan 0.000 0.475 91 L N -0.437 120.437 121.223 -0.582 0.000 2.056 91 L HA -0.143 4.189 4.340 -0.014 0.000 0.207 91 L C 2.290 178.874 176.870 -0.476 0.000 1.078 91 L CA 1.892 56.371 54.840 -0.601 0.000 0.749 91 L CB -0.917 40.884 42.059 -0.430 0.000 0.901 91 L HN 0.397 nan 8.230 nan 0.000 0.433 92 T N -5.757 108.527 114.554 -0.451 0.000 2.959 92 T HA 0.292 4.634 4.350 -0.014 0.000 0.254 92 T C 1.453 176.000 174.700 -0.255 0.000 1.003 92 T CA 0.518 62.398 62.100 -0.366 0.000 0.950 92 T CB 1.060 69.628 68.868 -0.500 0.000 1.090 92 T HN 0.376 nan 8.240 nan 0.000 0.503 93 G N 1.195 109.856 108.800 -0.231 0.000 2.205 93 G HA2 -0.261 3.691 3.960 -0.014 0.000 0.261 93 G HA3 -0.261 3.691 3.960 -0.014 0.000 0.261 93 G C 0.226 175.089 174.900 -0.062 0.000 0.980 93 G CA 0.251 45.276 45.100 -0.124 0.000 0.632 93 G HN 0.763 nan 8.290 nan 0.000 0.533 94 S N -0.256 115.389 115.700 -0.091 0.000 2.554 94 S HA 0.580 5.042 4.470 -0.014 0.000 0.278 94 S C -0.508 174.169 174.600 0.127 0.000 1.242 94 S CA -0.487 57.727 58.200 0.023 0.000 1.051 94 S CB 1.419 64.643 63.200 0.040 0.000 0.986 94 S HN 0.514 nan 8.310 nan 0.000 0.502 95 Y N 3.141 123.481 120.300 0.066 0.000 2.326 95 Y HA 0.417 4.967 4.550 -0.001 0.000 0.337 95 Y C -0.189 175.769 175.900 0.096 0.000 1.023 95 Y CA -0.235 57.916 58.100 0.085 0.000 1.143 95 Y CB 0.546 39.040 38.460 0.057 0.000 1.183 95 Y HN 0.441 nan 8.280 nan 0.000 0.485 96 Q N 4.878 124.284 119.800 -0.656 0.000 2.331 96 Q HA 0.362 4.694 4.340 -0.014 0.000 0.272 96 Q C -1.248 174.264 176.000 -0.812 0.000 1.062 96 Q CA -1.023 54.442 55.803 -0.564 0.000 0.806 96 Q CB 2.414 30.946 28.738 -0.345 0.000 1.312 96 Q HN 0.573 nan 8.270 nan 0.000 0.431 97 V N 3.882 123.494 119.914 -0.504 0.000 2.397 97 V HA 0.244 4.356 4.120 -0.014 0.000 0.262 97 V C 0.146 176.123 176.094 -0.195 0.000 1.047 97 V CA 0.131 62.269 62.300 -0.270 0.000 1.003 97 V CB -0.436 31.357 31.823 -0.051 0.000 1.037 97 V HN 0.468 nan 8.190 nan 0.000 0.480 98 L N 4.106 125.220 121.223 -0.181 0.000 2.381 98 L HA 0.818 5.149 4.340 -0.014 0.000 0.268 98 L C 0.074 176.909 176.870 -0.059 0.000 0.997 98 L CA -0.505 54.255 54.840 -0.133 0.000 0.818 98 L CB 2.196 44.147 42.059 -0.181 0.000 1.310 98 L HN 0.623 nan 8.230 nan 0.000 0.416 99 E N 2.891 123.070 120.200 -0.034 0.000 2.235 99 E HA 0.371 4.713 4.350 -0.014 0.000 0.252 99 E C -0.987 175.613 176.600 -0.001 0.000 0.886 99 E CA -0.941 55.456 56.400 -0.004 0.000 0.767 99 E CB 1.302 31.007 29.700 0.007 0.000 1.205 99 E HN 0.347 nan 8.360 nan 0.000 0.421 100 K N 2.207 122.616 120.400 0.015 0.000 2.402 100 K HA 0.093 4.404 4.320 -0.014 0.000 0.285 100 K C 1.208 177.819 176.600 0.019 0.000 1.054 100 K CA 0.468 56.770 56.287 0.026 0.000 1.001 100 K CB 0.591 33.129 32.500 0.064 0.000 0.946 100 K HN 0.768 nan 8.250 nan 0.000 0.473 101 T N 0.090 114.649 114.554 0.008 0.000 2.962 101 T HA -0.081 4.261 4.350 -0.014 0.000 0.270 101 T C 0.483 175.182 174.700 -0.001 0.000 1.088 101 T CA 0.912 63.014 62.100 0.003 0.000 1.127 101 T CB 0.165 69.032 68.868 -0.002 0.000 0.883 101 T HN 0.513 nan 8.240 nan 0.000 0.493 102 E N 0.748 120.947 120.200 -0.002 0.000 2.299 102 E HA 0.529 4.871 4.350 -0.014 0.000 0.265 102 E C -0.819 175.773 176.600 -0.014 0.000 0.911 102 E CA -0.795 55.596 56.400 -0.014 0.000 0.789 102 E CB 1.813 31.499 29.700 -0.023 0.000 1.246 102 E HN 0.057 nan 8.360 nan 0.000 0.427 103 S N 1.194 116.873 115.700 -0.035 0.000 2.560 103 S HA 0.121 4.583 4.470 -0.014 0.000 0.284 103 S C -0.130 174.427 174.600 -0.072 0.000 1.327 103 S CA 0.052 58.225 58.200 -0.045 0.000 1.055 103 S CB 0.568 63.727 63.200 -0.069 0.000 0.868 103 S HN 0.448 nan 8.310 nan 0.000 0.506 104 E N 0.450 120.593 120.200 -0.096 0.000 2.413 104 E HA 0.328 4.670 4.350 -0.014 0.000 0.277 104 E C -1.474 174.893 176.600 -0.388 0.000 0.958 104 E CA -0.605 55.636 56.400 -0.264 0.000 0.779 104 E CB 1.587 31.082 29.700 -0.341 0.000 1.278 104 E HN 0.637 nan 8.360 nan 0.000 0.456 105 Q N 1.801 121.299 119.800 -0.505 0.000 2.306 105 Q HA 0.465 4.797 4.340 -0.014 0.000 0.265 105 Q C -1.706 173.945 176.000 -0.582 0.000 1.022 105 Q CA -0.575 54.991 55.803 -0.395 0.000 0.853 105 Q CB 1.195 29.806 28.738 -0.211 0.000 1.327 105 Q HN 0.480 nan 8.270 nan 0.000 0.449 106 Y N 0.324 120.671 120.300 0.079 0.000 2.638 106 Y HA 0.483 5.025 4.550 -0.012 0.000 0.339 106 Y C -0.736 175.222 175.900 0.095 0.000 1.084 106 Y CA -1.095 57.050 58.100 0.075 0.000 1.068 106 Y CB 1.611 40.118 38.460 0.077 0.000 1.294 106 Y HN 0.457 nan 8.280 nan 0.000 0.480 107 K N 1.121 121.662 120.400 0.235 0.000 2.464 107 K HA 0.749 5.061 4.320 -0.014 0.000 0.253 107 K C -1.887 174.771 176.600 0.098 0.000 0.933 107 K CA -1.065 55.317 56.287 0.159 0.000 0.801 107 K CB 3.327 35.894 32.500 0.111 0.000 1.271 107 K HN 0.700 nan 8.250 nan 0.000 0.430 108 K N 1.925 122.378 120.400 0.088 0.000 2.527 108 K HA 0.198 4.510 4.320 -0.014 0.000 0.260 108 K C -1.324 175.305 176.600 0.048 0.000 0.937 108 K CA -0.552 55.743 56.287 0.015 0.000 0.826 108 K CB 2.582 35.038 32.500 -0.072 0.000 1.359 108 K HN 0.758 nan 8.250 nan 0.000 0.434 109 E N 2.872 123.081 120.200 0.015 0.000 2.283 109 E HA 0.323 4.665 4.350 -0.014 0.000 0.278 109 E C -0.620 176.010 176.600 0.050 0.000 1.027 109 E CA -0.156 56.270 56.400 0.043 0.000 0.843 109 E CB 1.399 31.112 29.700 0.022 0.000 1.062 109 E HN 0.308 nan 8.360 nan 0.000 0.401 110 M N 2.724 122.384 119.600 0.101 0.000 2.386 110 M HA 0.267 4.739 4.480 -0.014 0.000 0.293 110 M C -1.300 175.075 176.300 0.126 0.000 1.120 110 M CA -1.126 54.239 55.300 0.109 0.000 0.909 110 M CB 2.004 34.687 32.600 0.139 0.000 1.661 110 M HN 0.308 nan 8.290 nan 0.000 0.452 111 L N 4.037 125.317 121.223 0.094 0.000 2.281 111 L HA 0.612 4.944 4.340 -0.014 0.000 0.285 111 L C -1.151 175.768 176.870 0.082 0.000 1.074 111 L CA -0.075 54.826 54.840 0.102 0.000 0.817 111 L CB 0.958 43.056 42.059 0.064 0.000 1.168 111 L HN 0.479 nan 8.230 nan 0.000 0.434 112 V N 3.718 123.697 119.914 0.107 0.000 2.623 112 V HA 0.330 4.442 4.120 -0.014 0.000 0.304 112 V C -0.664 175.470 176.094 0.067 0.000 1.054 112 V CA -0.937 61.365 62.300 0.003 0.000 0.882 112 V CB 1.591 33.272 31.823 -0.237 0.000 1.002 112 V HN 0.723 nan 8.190 nan 0.000 0.424 113 D N 3.737 124.160 120.400 0.037 0.000 2.692 113 D HA -0.158 4.474 4.640 -0.014 0.000 0.233 113 D C 1.354 177.694 176.300 0.066 0.000 1.172 113 D CA 2.043 56.072 54.000 0.048 0.000 0.636 113 D CB -1.019 39.808 40.800 0.045 0.000 1.028 113 D HN 1.591 nan 8.370 nan 0.000 0.419 114 G N -0.848 107.988 108.800 0.061 0.000 2.168 114 G HA2 -0.336 3.616 3.960 -0.014 0.000 0.257 114 G HA3 -0.336 3.616 3.960 -0.014 0.000 0.257 114 G C -0.008 174.930 174.900 0.062 0.000 0.997 114 G CA 0.390 45.522 45.100 0.053 0.000 0.708 114 G HN 0.427 nan 8.290 nan 0.000 0.520 115 Q N 0.089 119.954 119.800 0.109 0.000 2.323 115 Q HA 0.466 4.798 4.340 -0.014 0.000 0.271 115 Q C -0.249 175.835 176.000 0.141 0.000 1.048 115 Q CA -0.324 55.529 55.803 0.085 0.000 0.792 115 Q CB 1.767 30.554 28.738 0.081 0.000 1.280 115 Q HN 0.202 nan 8.270 nan 0.000 0.441 116 T N 3.245 117.816 114.554 0.028 0.000 2.814 116 T HA 0.304 4.646 4.350 -0.014 0.000 0.297 116 T C -0.427 174.240 174.700 -0.054 0.000 0.956 116 T CA -0.082 62.050 62.100 0.054 0.000 1.123 116 T CB 0.019 68.894 68.868 0.011 0.000 0.902 116 T HN 0.270 nan 8.240 nan 0.000 0.528 117 H N 1.319 120.400 119.070 0.019 0.000 2.492 117 H HA 0.512 5.060 4.556 -0.013 0.000 0.345 117 H C -0.294 175.052 175.328 0.030 0.000 1.136 117 H CA -1.034 55.026 56.048 0.021 0.000 1.202 117 H CB 0.980 30.755 29.762 0.022 0.000 1.524 117 H HN 0.389 nan 8.280 nan 0.000 0.506 118 L N 3.352 124.648 121.223 0.120 0.000 2.361 118 L HA 0.292 4.623 4.340 -0.014 0.000 0.278 118 L C -1.014 175.937 176.870 0.135 0.000 1.113 118 L CA -0.083 54.819 54.840 0.105 0.000 0.849 118 L CB 0.116 42.217 42.059 0.070 0.000 1.155 118 L HN 0.417 nan 8.230 nan 0.000 0.452 119 V N 7.064 127.064 119.914 0.142 0.000 2.347 119 V HA 0.383 4.495 4.120 -0.014 0.000 0.280 119 V C 0.138 176.347 176.094 0.192 0.000 1.021 119 V CA -0.593 61.803 62.300 0.160 0.000 0.847 119 V CB 1.256 33.195 31.823 0.194 0.000 0.990 119 V HN 0.602 nan 8.190 nan 0.000 0.444 120 L N 6.232 127.584 121.223 0.215 0.000 2.295 120 L HA 0.638 4.969 4.340 -0.014 0.000 0.285 120 L C -0.585 176.535 176.870 0.416 0.000 1.035 120 L CA -0.418 54.618 54.840 0.327 0.000 0.806 120 L CB 1.647 43.975 42.059 0.449 0.000 1.214 120 L HN 0.475 nan 8.230 nan 0.000 0.426 121 I N 3.472 124.304 120.570 0.436 0.000 2.439 121 I HA 0.374 4.535 4.170 -0.014 0.000 0.285 121 I C -0.305 176.073 176.117 0.436 0.000 1.021 121 I CA -0.461 61.124 61.300 0.476 0.000 1.091 121 I CB 1.708 39.989 38.000 0.468 0.000 1.242 121 I HN 0.538 nan 8.210 nan 0.000 0.439 122 R N 4.979 125.726 120.500 0.411 0.000 2.229 122 R HA 0.316 4.648 4.340 -0.014 0.000 0.332 122 R C -0.403 176.114 176.300 0.361 0.000 0.989 122 R CA -0.584 55.657 56.100 0.236 0.000 0.842 122 R CB 1.744 32.048 30.300 0.006 0.000 1.119 122 R HN 0.550 nan 8.270 nan 0.000 0.456 123 E N 2.663 123.034 120.200 0.285 0.000 2.200 123 E HA 0.047 4.389 4.350 -0.014 0.000 0.283 123 E C -0.966 175.686 176.600 0.086 0.000 1.015 123 E CA -0.449 56.093 56.400 0.237 0.000 0.819 123 E CB 1.049 30.947 29.700 0.330 0.000 1.081 123 E HN 0.310 nan 8.360 nan 0.000 0.397 124 E N 2.929 123.118 120.200 -0.019 0.000 2.158 124 E HA 0.369 4.711 4.350 -0.014 0.000 0.271 124 E C -0.165 176.379 176.600 -0.095 0.000 0.911 124 E CA -0.217 56.090 56.400 -0.155 0.000 0.767 124 E CB 1.604 31.009 29.700 -0.490 0.000 1.120 124 E HN 0.546 nan 8.360 nan 0.000 0.405 125 A N 3.231 126.010 122.820 -0.068 0.000 2.067 125 A HA 0.286 4.598 4.320 -0.014 0.000 0.217 125 A C 1.075 178.635 177.584 -0.040 0.000 1.156 125 A CA 1.366 53.383 52.037 -0.034 0.000 0.683 125 A CB -0.153 18.832 19.000 -0.024 0.000 0.808 125 A HN 0.611 nan 8.150 nan 0.000 0.455 126 G N -1.828 106.929 108.800 -0.073 0.000 3.253 126 G HA2 0.522 4.473 3.960 -0.014 0.000 0.175 126 G HA3 0.522 4.473 3.960 -0.014 0.000 0.175 126 G C -0.129 174.720 174.900 -0.085 0.000 1.098 126 G CA 0.044 45.110 45.100 -0.057 0.000 0.790 126 G HN 0.709 nan 8.290 nan 0.000 0.648 127 A N 1.505 124.284 122.820 -0.068 0.000 2.425 127 A HA 0.617 4.929 4.320 -0.014 0.000 0.249 127 A C -1.813 175.690 177.584 -0.135 0.000 1.084 127 A CA -0.731 51.266 52.037 -0.067 0.000 0.781 127 A CB -0.229 18.754 19.000 -0.030 0.000 1.019 127 A HN 0.405 nan 8.150 nan 0.000 0.490 128 P HA 0.230 nan 4.420 nan 0.000 0.272 128 P C -1.092 176.196 177.300 -0.020 0.000 1.223 128 P CA -0.124 62.845 63.100 -0.217 0.000 0.784 128 P CB 0.910 32.563 31.700 -0.080 0.000 0.923 129 D N 0.415 120.842 120.400 0.045 0.000 2.569 129 D HA 0.364 4.995 4.640 -0.014 0.000 0.266 129 D C 1.117 177.502 176.300 0.141 0.000 1.164 129 D CA -0.960 53.085 54.000 0.074 0.000 1.071 129 D CB -0.022 40.804 40.800 0.044 0.000 1.183 129 D HN 0.247 nan 8.370 nan 0.000 0.613 130 A N -0.529 122.352 122.820 0.101 0.000 1.969 130 A HA -0.148 4.163 4.320 -0.014 0.000 0.218 130 A C 1.962 179.620 177.584 0.124 0.000 1.169 130 A CA 1.550 53.649 52.037 0.103 0.000 0.635 130 A CB -0.752 18.287 19.000 0.066 0.000 0.810 130 A HN 0.583 nan 8.150 nan 0.000 0.445 131 K N -1.105 119.366 120.400 0.118 0.000 1.991 131 K HA -0.194 4.118 4.320 -0.014 0.000 0.212 131 K C 1.853 178.568 176.600 0.193 0.000 1.049 131 K CA 1.948 58.307 56.287 0.120 0.000 0.932 131 K CB -0.391 32.150 32.500 0.070 0.000 0.717 131 K HN 0.453 nan 8.250 nan 0.000 0.441 132 F N 1.349 121.334 119.950 0.058 0.000 2.134 132 F HA -0.195 4.323 4.527 -0.014 0.000 0.299 132 F C 2.184 178.105 175.800 0.200 0.000 1.097 132 F CA 1.757 59.825 58.000 0.113 0.000 1.264 132 F CB -0.195 38.833 39.000 0.046 0.000 1.001 132 F HN 0.001 nan 8.300 nan 0.000 0.479 133 S N 0.047 115.957 115.700 0.350 0.000 2.402 133 S HA -0.070 4.392 4.470 -0.014 0.000 0.229 133 S C 2.127 176.779 174.600 0.087 0.000 1.021 133 S CA 1.062 59.396 58.200 0.223 0.000 0.974 133 S CB -0.874 62.458 63.200 0.220 0.000 0.800 133 S HN 0.613 nan 8.310 nan 0.000 0.484 134 G N -0.720 108.143 108.800 0.105 0.000 2.551 134 G HA2 -0.110 3.842 3.960 -0.014 0.000 0.216 134 G HA3 -0.110 3.842 3.960 -0.014 0.000 0.216 134 G C 1.043 175.987 174.900 0.074 0.000 1.137 134 G CA 0.082 45.226 45.100 0.072 0.000 0.798 134 G HN 0.608 nan 8.290 nan 0.000 0.536 135 W N 1.896 123.130 121.300 -0.110 0.000 2.409 135 W HA 0.479 5.130 4.660 -0.015 0.000 0.299 135 W C 1.466 177.879 176.519 -0.177 0.000 1.203 135 W CA 0.481 57.750 57.345 -0.127 0.000 1.298 135 W CB -0.161 29.222 29.460 -0.128 0.000 1.127 135 W HN 0.184 nan 8.180 nan 0.000 0.528 136 A N 1.745 124.386 122.820 -0.298 0.000 2.498 136 A HA -0.004 4.307 4.320 -0.014 0.000 0.239 136 A C 0.880 178.203 177.584 -0.435 0.000 1.068 136 A CA 0.717 52.406 52.037 -0.581 0.000 0.766 136 A CB 0.066 18.798 19.000 -0.446 0.000 1.003 136 A HN 0.414 nan 8.150 nan 0.000 0.497 137 D N 0.479 120.605 120.400 -0.457 0.000 2.305 137 D HA 0.322 4.954 4.640 -0.014 0.000 0.206 137 D C 0.549 176.737 176.300 -0.186 0.000 0.974 137 D CA 1.635 55.473 54.000 -0.271 0.000 0.871 137 D CB 0.293 40.943 40.800 -0.250 0.000 0.947 137 D HN 0.739 nan 8.370 nan 0.000 0.516 138 A N 0.011 122.711 122.820 -0.201 0.000 2.604 138 A HA 0.566 4.878 4.320 -0.014 0.000 0.295 138 A C -1.446 176.065 177.584 -0.122 0.000 1.067 138 A CA -0.551 51.411 52.037 -0.125 0.000 0.683 138 A CB 1.769 20.700 19.000 -0.114 0.000 1.281 138 A HN -0.113 nan 8.150 nan 0.000 0.407 139 V N 2.129 121.992 119.914 -0.085 0.000 2.577 139 V HA 0.446 4.558 4.120 -0.014 0.000 0.303 139 V C -0.693 175.287 176.094 -0.190 0.000 1.042 139 V CA -0.199 62.020 62.300 -0.135 0.000 0.872 139 V CB 1.661 33.385 31.823 -0.166 0.000 0.998 139 V HN 0.730 nan 8.190 nan 0.000 0.423 140 I N 4.801 125.240 120.570 -0.218 0.000 2.315 140 I HA 0.437 4.599 4.170 -0.014 0.000 0.291 140 I C -0.768 175.216 176.117 -0.222 0.000 1.006 140 I CA -0.085 61.104 61.300 -0.185 0.000 1.265 140 I CB 0.955 38.792 38.000 -0.271 0.000 1.387 140 I HN 0.408 nan 8.210 nan 0.000 0.475 141 F N 5.775 125.784 119.950 0.098 0.000 2.410 141 F HA 0.501 5.019 4.527 -0.015 0.000 0.349 141 F C 0.063 175.965 175.800 0.170 0.000 1.117 141 F CA -0.718 57.366 58.000 0.139 0.000 1.104 141 F CB 1.360 40.447 39.000 0.145 0.000 1.122 141 F HN 0.035 nan 8.300 nan 0.000 0.483 142 V N 4.987 125.098 119.914 0.329 0.000 2.540 142 V HA 0.571 4.683 4.120 -0.014 0.000 0.302 142 V C -0.509 175.792 176.094 0.345 0.000 1.035 142 V CA -0.939 61.504 62.300 0.238 0.000 0.873 142 V CB 1.451 33.346 31.823 0.121 0.000 0.992 142 V HN 0.616 nan 8.190 nan 0.000 0.428 143 F N 1.382 121.447 119.950 0.191 0.000 2.629 143 F HA 0.838 5.358 4.527 -0.012 0.000 0.316 143 F C -0.240 175.663 175.800 0.171 0.000 1.081 143 F CA -1.038 57.078 58.000 0.194 0.000 0.954 143 F CB 1.913 41.075 39.000 0.271 0.000 1.337 143 F HN 0.359 nan 8.300 nan 0.000 0.474 144 S N 1.533 117.346 115.700 0.187 0.000 2.480 144 S HA 0.412 4.874 4.470 -0.014 0.000 0.286 144 S C 0.696 175.418 174.600 0.203 0.000 1.180 144 S CA -0.743 57.499 58.200 0.070 0.000 1.075 144 S CB 0.702 63.971 63.200 0.116 0.000 0.996 144 S HN 0.806 nan 8.310 nan 0.000 0.487 145 L N 3.388 124.637 121.223 0.044 0.000 2.265 145 L HA -0.044 4.288 4.340 -0.014 0.000 0.215 145 L C 1.911 178.862 176.870 0.136 0.000 1.117 145 L CA 1.104 56.036 54.840 0.153 0.000 0.782 145 L CB -0.331 41.763 42.059 0.058 0.000 0.914 145 L HN 0.743 nan 8.230 nan 0.000 0.441 146 E N -1.520 118.744 120.200 0.107 0.000 2.476 146 E HA 0.054 4.396 4.350 -0.014 0.000 0.196 146 E C -0.281 176.380 176.600 0.102 0.000 1.029 146 E CA -0.134 56.318 56.400 0.085 0.000 0.896 146 E CB 0.050 29.786 29.700 0.059 0.000 1.012 146 E HN 0.229 nan 8.360 nan 0.000 0.475 147 D N -0.194 120.297 120.400 0.152 0.000 2.542 147 D HA 0.128 4.760 4.640 -0.014 0.000 0.252 147 D C 0.397 176.811 176.300 0.189 0.000 1.222 147 D CA -0.359 53.730 54.000 0.150 0.000 0.895 147 D CB 1.239 42.126 40.800 0.145 0.000 1.207 147 D HN -0.048 nan 8.370 nan 0.000 0.558 148 E N 2.676 122.957 120.200 0.136 0.000 2.072 148 E HA -0.175 4.166 4.350 -0.014 0.000 0.191 148 E C 1.119 177.818 176.600 0.165 0.000 0.985 148 E CA 1.509 57.993 56.400 0.141 0.000 0.801 148 E CB 0.082 29.834 29.700 0.085 0.000 0.750 148 E HN 0.425 nan 8.360 nan 0.000 0.452 149 N N 0.037 118.810 118.700 0.121 0.000 2.149 149 N HA -0.164 4.568 4.740 -0.014 0.000 0.188 149 N C 1.823 177.403 175.510 0.115 0.000 1.019 149 N CA 1.555 54.663 53.050 0.097 0.000 0.857 149 N CB -0.641 37.891 38.487 0.073 0.000 0.997 149 N HN 0.357 nan 8.380 nan 0.000 0.426 150 S N -0.244 115.560 115.700 0.173 0.000 2.402 150 S HA -0.098 4.364 4.470 -0.014 0.000 0.229 150 S C 1.939 176.682 174.600 0.237 0.000 1.021 150 S CA 0.423 58.753 58.200 0.217 0.000 0.974 150 S CB -0.636 62.728 63.200 0.274 0.000 0.800 150 S HN 0.322 nan 8.310 nan 0.000 0.484 151 F N 2.650 122.625 119.950 0.042 0.000 2.128 151 F HA 0.069 4.590 4.527 -0.010 0.000 0.295 151 F C 2.632 178.309 175.800 -0.204 0.000 1.100 151 F CA 1.453 59.293 58.000 -0.268 0.000 1.260 151 F CB -0.529 38.230 39.000 -0.403 0.000 1.009 151 F HN 0.105 nan 8.300 nan 0.000 0.476 152 Q N 0.581 120.291 119.800 -0.149 0.000 2.181 152 Q HA -0.150 4.182 4.340 -0.014 0.000 0.205 152 Q C 2.458 178.348 176.000 -0.183 0.000 0.980 152 Q CA 1.376 57.058 55.803 -0.202 0.000 0.862 152 Q CB -1.055 27.660 28.738 -0.038 0.000 0.905 152 Q HN 0.553 nan 8.270 nan 0.000 0.429 153 A N 0.385 123.153 122.820 -0.087 0.000 1.972 153 A HA -0.101 4.211 4.320 -0.014 0.000 0.219 153 A C 2.447 180.001 177.584 -0.050 0.000 1.169 153 A CA 1.206 53.225 52.037 -0.031 0.000 0.635 153 A CB -0.528 18.499 19.000 0.045 0.000 0.810 153 A HN 0.202 nan 8.150 nan 0.000 0.446 154 V N 0.663 120.501 119.914 -0.127 0.000 2.343 154 V HA -0.251 3.861 4.120 -0.014 0.000 0.247 154 V C 3.044 178.967 176.094 -0.284 0.000 1.051 154 V CA 2.452 64.664 62.300 -0.147 0.000 1.036 154 V CB -0.795 30.869 31.823 -0.264 0.000 0.654 154 V HN 0.830 nan 8.190 nan 0.000 0.451 155 S N 0.280 115.767 115.700 -0.355 0.000 2.387 155 S HA -0.239 4.222 4.470 -0.014 0.000 0.226 155 S C 2.126 176.651 174.600 -0.125 0.000 1.026 155 S CA 1.482 59.517 58.200 -0.276 0.000 0.972 155 S CB -0.461 62.549 63.200 -0.316 0.000 0.814 155 S HN 0.563 nan 8.310 nan 0.000 0.477 156 R N 0.767 121.208 120.500 -0.099 0.000 2.080 156 R HA -0.024 4.308 4.340 -0.014 0.000 0.236 156 R C 2.357 178.661 176.300 0.007 0.000 1.137 156 R CA 1.895 57.972 56.100 -0.039 0.000 0.943 156 R CB -0.617 29.667 30.300 -0.026 0.000 0.846 156 R HN 0.507 nan 8.270 nan 0.000 0.431 157 L N -0.321 120.933 121.223 0.051 0.000 2.083 157 L HA -0.215 4.117 4.340 -0.014 0.000 0.209 157 L C 2.852 179.878 176.870 0.261 0.000 1.083 157 L CA 1.479 56.425 54.840 0.176 0.000 0.752 157 L CB -0.698 41.546 42.059 0.309 0.000 0.899 157 L HN 0.441 nan 8.230 nan 0.000 0.433 158 H N 0.074 119.133 119.070 -0.019 0.000 2.363 158 H HA -0.104 4.444 4.556 -0.013 0.000 0.301 158 H C 2.039 177.366 175.328 -0.002 0.000 1.074 158 H CA 1.408 57.394 56.048 -0.103 0.000 1.354 158 H CB 0.122 29.530 29.762 -0.590 0.000 1.397 158 H HN 0.314 nan 8.280 nan 0.000 0.516 159 G N 0.614 109.335 108.800 -0.132 0.000 2.513 159 G HA2 -0.327 3.625 3.960 -0.014 0.000 0.219 159 G HA3 -0.327 3.625 3.960 -0.014 0.000 0.219 159 G C 1.689 176.540 174.900 -0.081 0.000 1.160 159 G CA 1.005 46.031 45.100 -0.124 0.000 0.767 159 G HN 0.483 nan 8.290 nan 0.000 0.571 160 Q N -0.573 119.217 119.800 -0.017 0.000 2.020 160 Q HA -0.042 4.290 4.340 -0.014 0.000 0.202 160 Q C 2.538 178.563 176.000 0.041 0.000 0.982 160 Q CA 1.264 57.077 55.803 0.017 0.000 0.838 160 Q CB -0.375 28.383 28.738 0.033 0.000 0.899 160 Q HN 0.407 nan 8.270 nan 0.000 0.423 161 L N 0.618 121.897 121.223 0.093 0.000 2.013 161 L HA -0.252 4.080 4.340 -0.014 0.000 0.212 161 L C 2.419 179.320 176.870 0.052 0.000 1.073 161 L CA 2.316 57.246 54.840 0.149 0.000 0.753 161 L CB -0.884 41.356 42.059 0.302 0.000 0.890 161 L HN 0.185 nan 8.230 nan 0.000 0.432 162 S N -1.550 114.101 115.700 -0.082 0.000 2.356 162 S HA -0.187 4.275 4.470 -0.014 0.000 0.223 162 S C 2.056 176.629 174.600 -0.045 0.000 1.032 162 S CA 1.704 59.835 58.200 -0.116 0.000 1.005 162 S CB -0.487 62.539 63.200 -0.290 0.000 0.867 162 S HN 0.646 nan 8.310 nan 0.000 0.449 163 S N 1.135 116.811 115.700 -0.040 0.000 2.406 163 S HA 0.172 4.634 4.470 -0.014 0.000 0.228 163 S C 1.668 176.275 174.600 0.011 0.000 1.020 163 S CA 1.028 59.220 58.200 -0.014 0.000 0.965 163 S CB -0.292 62.899 63.200 -0.015 0.000 0.798 163 S HN 0.482 nan 8.310 nan 0.000 0.488 164 L N 0.321 121.562 121.223 0.030 0.000 2.477 164 L HA 0.206 4.537 4.340 -0.014 0.000 0.220 164 L C 1.206 178.112 176.870 0.060 0.000 1.106 164 L CA 0.046 54.916 54.840 0.050 0.000 0.851 164 L CB -0.055 42.047 42.059 0.071 0.000 0.994 164 L HN 0.071 nan 8.230 nan 0.000 0.462 165 R N 0.823 121.357 120.500 0.057 0.000 2.442 165 R HA 0.351 4.683 4.340 -0.014 0.000 0.291 165 R C 0.149 176.467 176.300 0.030 0.000 1.069 165 R CA 0.170 56.299 56.100 0.048 0.000 1.022 165 R CB 0.780 31.107 30.300 0.046 0.000 0.976 165 R HN 0.064 nan 8.270 nan 0.000 0.443 170 G N -0.007 108.783 108.800 -0.017 0.000 2.470 170 G HA2 0.258 4.209 3.960 -0.014 0.000 0.220 170 G HA3 0.258 4.209 3.960 -0.014 0.000 0.220 170 G C 0.439 175.333 174.900 -0.010 0.000 1.121 170 G CA 1.058 46.149 45.100 -0.015 0.000 0.766 170 G HN 0.954 nan 8.290 nan 0.000 0.553 171 G N -1.143 107.653 108.800 -0.008 0.000 3.226 171 G HA2 -0.015 3.937 3.960 -0.014 0.000 0.685 171 G HA3 -0.015 3.937 3.960 -0.014 0.000 0.685 171 G C -0.622 174.276 174.900 -0.003 0.000 1.207 171 G CA -0.768 44.334 45.100 0.003 0.000 0.877 171 G HN 0.384 nan 8.290 nan 0.000 0.585 172 L N 1.748 122.980 121.223 0.014 0.000 2.350 172 L HA 0.665 4.997 4.340 -0.014 0.000 0.275 172 L C 1.294 178.176 176.870 0.020 0.000 1.099 172 L CA -0.522 54.323 54.840 0.008 0.000 0.808 172 L CB 1.585 43.670 42.059 0.043 0.000 1.149 172 L HN 1.001 nan 8.230 nan 0.000 0.442 173 A N 5.341 128.158 122.820 -0.005 0.000 2.409 173 A HA 0.587 4.899 4.320 -0.014 0.000 0.262 173 A C -0.457 177.147 177.584 0.034 0.000 1.113 173 A CA -0.186 51.854 52.037 0.006 0.000 0.790 173 A CB 0.136 19.121 19.000 -0.026 0.000 1.046 173 A HN 0.634 nan 8.150 nan 0.000 0.496 174 L N 1.333 122.601 121.223 0.075 0.000 2.341 174 L HA 0.814 5.146 4.340 -0.014 0.000 0.267 174 L C 0.238 177.188 176.870 0.134 0.000 1.009 174 L CA -0.657 54.265 54.840 0.136 0.000 0.819 174 L CB 2.153 44.347 42.059 0.226 0.000 1.323 174 L HN 0.807 nan 8.230 nan 0.000 0.425 175 A N 2.117 125.035 122.820 0.163 0.000 2.498 175 A HA 0.817 5.129 4.320 -0.014 0.000 0.298 175 A C -1.783 175.980 177.584 0.299 0.000 1.075 175 A CA -0.452 51.714 52.037 0.215 0.000 0.714 175 A CB 2.075 21.158 19.000 0.138 0.000 1.299 175 A HN 0.502 nan 8.150 nan 0.000 0.407 176 L N 1.995 123.421 121.223 0.339 0.000 2.356 176 L HA 0.737 5.069 4.340 -0.014 0.000 0.277 176 L C -1.308 175.793 176.870 0.386 0.000 0.996 176 L CA -0.346 54.750 54.840 0.426 0.000 0.822 176 L CB 1.849 44.183 42.059 0.458 0.000 1.256 176 L HN 0.439 nan 8.230 nan 0.000 0.413 177 V N 4.304 124.391 119.914 0.289 0.000 2.444 177 V HA 0.711 4.822 4.120 -0.014 0.000 0.294 177 V C 0.424 176.388 176.094 -0.217 0.000 1.022 177 V CA -0.439 61.880 62.300 0.031 0.000 0.850 177 V CB 1.570 33.370 31.823 -0.039 0.000 0.992 177 V HN 0.884 nan 8.190 nan 0.000 0.426 178 G N 2.447 110.988 108.800 -0.432 0.000 2.415 178 G HA2 0.542 4.494 3.960 -0.014 0.000 0.317 178 G HA3 0.542 4.494 3.960 -0.014 0.000 0.317 178 G C 0.110 174.724 174.900 -0.477 0.000 1.152 178 G CA -0.298 44.218 45.100 -0.972 0.000 0.956 178 G HN 0.745 nan 8.290 nan 0.000 0.458 179 T N 0.294 114.607 114.554 -0.401 0.000 2.856 179 T HA 0.286 4.628 4.350 -0.014 0.000 0.292 179 T C 0.776 175.408 174.700 -0.114 0.000 0.980 179 T CA -0.518 61.474 62.100 -0.180 0.000 1.091 179 T CB 2.089 70.901 68.868 -0.093 0.000 0.936 179 T HN 0.486 nan 8.240 nan 0.000 0.503 180 Q N 0.791 120.547 119.800 -0.073 0.000 2.356 180 Q HA 0.023 4.355 4.340 -0.014 0.000 0.205 180 Q C 0.943 176.935 176.000 -0.014 0.000 0.901 180 Q CA 0.019 55.804 55.803 -0.031 0.000 0.938 180 Q CB 0.257 28.987 28.738 -0.013 0.000 1.081 180 Q HN 0.721 nan 8.270 nan 0.000 0.517 181 D N 1.357 121.744 120.400 -0.021 0.000 2.133 181 D HA -0.178 4.453 4.640 -0.014 0.000 0.195 181 D C 1.281 177.584 176.300 0.005 0.000 0.997 181 D CA 1.288 55.272 54.000 -0.026 0.000 0.840 181 D CB -0.059 40.750 40.800 0.015 0.000 0.947 181 D HN 0.209 nan 8.370 nan 0.000 0.452 182 R N -0.007 120.511 120.500 0.029 0.000 2.334 182 R HA 0.259 4.590 4.340 -0.014 0.000 0.216 182 R C 0.454 176.773 176.300 0.033 0.000 0.905 182 R CA -0.241 55.883 56.100 0.040 0.000 1.064 182 R CB 0.433 30.767 30.300 0.057 0.000 1.046 182 R HN 0.211 nan 8.270 nan 0.000 0.508 183 I N 2.662 123.247 120.570 0.025 0.000 2.662 183 I HA -0.114 4.048 4.170 -0.014 0.000 0.285 183 I C 0.762 176.891 176.117 0.020 0.000 1.161 183 I CA 0.653 61.968 61.300 0.024 0.000 1.415 183 I CB 0.344 38.357 38.000 0.022 0.000 1.385 183 I HN 0.135 nan 8.210 nan 0.000 0.552 184 S N 4.440 120.153 115.700 0.021 0.000 2.720 184 S HA 0.686 5.148 4.470 -0.014 0.000 0.287 184 S C 0.573 175.182 174.600 0.016 0.000 1.168 184 S CA -0.276 57.934 58.200 0.017 0.000 0.832 184 S CB 1.580 64.791 63.200 0.019 0.000 1.166 184 S HN 0.579 nan 8.310 nan 0.000 0.493 185 A N 1.450 124.277 122.820 0.012 0.000 1.902 185 A HA -0.015 4.297 4.320 -0.014 0.000 0.217 185 A C 2.330 179.922 177.584 0.013 0.000 1.181 185 A CA 2.335 54.379 52.037 0.011 0.000 0.623 185 A CB -1.535 17.470 19.000 0.008 0.000 0.818 185 A HN 1.520 nan 8.150 nan 0.000 0.443 186 S N -1.934 113.775 115.700 0.015 0.000 2.446 186 S HA 0.097 4.559 4.470 -0.014 0.000 0.225 186 S C 1.035 175.647 174.600 0.020 0.000 1.016 186 S CA 0.967 59.177 58.200 0.016 0.000 0.943 186 S CB -0.221 62.989 63.200 0.016 0.000 0.786 186 S HN 0.292 nan 8.310 nan 0.000 0.508 187 S N 3.927 119.641 115.700 0.023 0.000 2.252 187 S HA 0.475 4.937 4.470 -0.014 0.000 0.180 187 S C -2.692 171.925 174.600 0.028 0.000 1.534 187 S CA -1.793 56.424 58.200 0.028 0.000 1.141 187 S CB 0.654 63.874 63.200 0.034 0.000 1.122 187 S HN 0.397 nan 8.310 nan 0.000 0.475 188 P HA 0.158 nan 4.420 nan 0.000 0.274 188 P C -0.383 176.933 177.300 0.027 0.000 1.256 188 P CA -0.681 62.433 63.100 0.022 0.000 0.795 188 P CB 0.505 32.215 31.700 0.016 0.000 1.038 189 R N 0.873 121.388 120.500 0.026 0.000 2.502 189 R HA 0.070 4.402 4.340 -0.014 0.000 0.292 189 R C 0.720 177.032 176.300 0.019 0.000 0.998 189 R CA 0.269 56.388 56.100 0.031 0.000 1.056 189 R CB -0.088 30.229 30.300 0.028 0.000 0.939 189 R HN 0.401 nan 8.270 nan 0.000 0.411 190 V N 1.840 121.766 119.914 0.020 0.000 3.604 190 V HA 0.217 4.329 4.120 -0.014 0.000 0.277 190 V C 0.072 176.131 176.094 -0.058 0.000 1.399 190 V CA -0.247 62.050 62.300 -0.006 0.000 1.034 190 V CB 0.968 32.798 31.823 0.010 0.000 0.824 190 V HN 0.315 nan 8.190 nan 0.000 0.439 191 V N 2.924 122.795 119.914 -0.072 0.000 2.333 191 V HA 0.765 4.876 4.120 -0.014 0.000 0.274 191 V C 1.126 177.126 176.094 -0.157 0.000 1.028 191 V CA 0.119 62.280 62.300 -0.231 0.000 0.851 191 V CB 0.530 32.170 31.823 -0.306 0.000 1.000 191 V HN 0.455 nan 8.190 nan 0.000 0.456 192 G N 2.517 111.206 108.800 -0.184 0.000 2.483 192 G HA2 0.151 4.103 3.960 -0.014 0.000 0.248 192 G HA3 0.151 4.103 3.960 -0.014 0.000 0.248 192 G C 0.651 175.476 174.900 -0.125 0.000 1.248 192 G CA 0.021 45.052 45.100 -0.115 0.000 0.838 192 G HN 0.850 nan 8.290 nan 0.000 0.566 193 D N 1.753 122.118 120.400 -0.058 0.000 2.126 193 D HA -0.191 4.441 4.640 -0.014 0.000 0.190 193 D C 2.576 178.795 176.300 -0.135 0.000 1.001 193 D CA 2.293 56.260 54.000 -0.055 0.000 0.841 193 D CB -0.008 40.796 40.800 0.008 0.000 0.949 193 D HN 0.417 nan 8.370 nan 0.000 0.446 194 A N 0.014 122.773 122.820 -0.101 0.000 1.902 194 A HA -0.179 4.133 4.320 -0.014 0.000 0.217 194 A C 2.248 179.756 177.584 -0.126 0.000 1.181 194 A CA 1.797 53.773 52.037 -0.101 0.000 0.623 194 A CB -0.682 18.277 19.000 -0.068 0.000 0.818 194 A HN 0.241 nan 8.150 nan 0.000 0.443 195 R N -0.429 119.986 120.500 -0.141 0.000 2.073 195 R HA -0.098 4.233 4.340 -0.014 0.000 0.234 195 R C 2.315 178.537 176.300 -0.130 0.000 1.134 195 R CA 1.582 57.601 56.100 -0.136 0.000 0.952 195 R CB -0.431 29.745 30.300 -0.206 0.000 0.850 195 R HN 0.443 nan 8.270 nan 0.000 0.433 196 A N 0.801 123.463 122.820 -0.263 0.000 1.902 196 A HA -0.148 4.164 4.320 -0.014 0.000 0.217 196 A C 2.122 179.468 177.584 -0.397 0.000 1.181 196 A CA 1.443 53.318 52.037 -0.270 0.000 0.623 196 A CB -0.443 18.330 19.000 -0.379 0.000 0.818 196 A HN 0.343 nan 8.150 nan 0.000 0.443 197 R N -0.532 119.695 120.500 -0.454 0.000 2.152 197 R HA -0.054 4.278 4.340 -0.014 0.000 0.232 197 R C 2.351 178.549 176.300 -0.170 0.000 1.117 197 R CA 1.015 56.918 56.100 -0.328 0.000 0.981 197 R CB -0.398 29.765 30.300 -0.229 0.000 0.870 197 R HN 0.528 nan 8.270 nan 0.000 0.451 198 A N 1.151 123.893 122.820 -0.130 0.000 1.930 198 A HA -0.125 4.187 4.320 -0.014 0.000 0.217 198 A C 2.040 179.571 177.584 -0.088 0.000 1.175 198 A CA 0.824 52.809 52.037 -0.086 0.000 0.627 198 A CB -0.309 18.654 19.000 -0.061 0.000 0.815 198 A HN 0.214 nan 8.150 nan 0.000 0.443 199 L N -0.332 120.841 121.223 -0.083 0.000 2.046 199 L HA -0.146 4.186 4.340 -0.014 0.000 0.208 199 L C 2.537 179.305 176.870 -0.170 0.000 1.077 199 L CA 2.200 56.957 54.840 -0.139 0.000 0.747 199 L CB -0.951 41.014 42.059 -0.157 0.000 0.896 199 L HN 0.528 nan 8.230 nan 0.000 0.432 200 C N -0.521 118.704 119.300 -0.125 0.000 2.446 200 C HA -0.004 4.448 4.460 -0.014 0.000 0.277 200 C C 2.973 177.913 174.990 -0.084 0.000 1.275 200 C CA 0.742 59.709 59.018 -0.085 0.000 1.727 200 C CB -1.368 26.357 27.740 -0.026 0.000 2.010 200 C HN 0.659 nan 8.230 nan 0.000 0.486 201 A N -0.584 122.187 122.820 -0.081 0.000 2.070 201 A HA -0.178 4.133 4.320 -0.014 0.000 0.220 201 A C 1.747 179.294 177.584 -0.063 0.000 1.159 201 A CA 2.190 54.190 52.037 -0.062 0.000 0.656 201 A CB -0.692 18.273 19.000 -0.057 0.000 0.800 201 A HN 0.764 nan 8.150 nan 0.000 0.453 202 D N -1.633 118.713 120.400 -0.090 0.000 2.340 202 D HA 0.215 4.847 4.640 -0.014 0.000 0.217 202 D C 0.274 176.506 176.300 -0.114 0.000 1.081 202 D CA 0.030 53.978 54.000 -0.086 0.000 0.842 202 D CB -0.018 40.725 40.800 -0.095 0.000 0.934 202 D HN 0.345 nan 8.370 nan 0.000 0.511 203 M N 0.731 120.237 119.600 -0.157 0.000 2.311 203 M HA 0.367 4.839 4.480 -0.014 0.000 0.325 203 M C -0.002 176.276 176.300 -0.036 0.000 1.061 203 M CA -0.758 54.426 55.300 -0.193 0.000 0.957 203 M CB 2.009 34.375 32.600 -0.390 0.000 1.646 203 M HN -0.200 nan 8.290 nan 0.000 0.434 204 K N 1.938 122.366 120.400 0.047 0.000 2.298 204 K HA 0.394 4.706 4.320 -0.014 0.000 0.280 204 K C 0.414 177.048 176.600 0.056 0.000 1.032 204 K CA -0.254 56.063 56.287 0.051 0.000 0.958 204 K CB 0.026 32.566 32.500 0.068 0.000 0.978 204 K HN 0.874 nan 8.250 nan 0.000 0.472 205 R N -1.491 119.031 120.500 0.037 0.000 3.422 205 R HA -0.148 4.184 4.340 -0.014 0.000 0.267 205 R C -0.319 176.011 176.300 0.050 0.000 1.074 205 R CA 0.673 56.796 56.100 0.037 0.000 0.718 205 R CB -2.651 27.672 30.300 0.038 0.000 1.157 205 R HN 0.685 nan 8.270 nan 0.000 0.440 206 C N 0.410 119.736 119.300 0.043 0.000 2.382 206 C HA 0.656 5.107 4.460 -0.014 0.000 0.327 206 C C 0.426 175.441 174.990 0.042 0.000 1.250 206 C CA -0.174 58.881 59.018 0.062 0.000 1.707 206 C CB 1.725 29.493 27.740 0.047 0.000 2.272 206 C HN 0.484 nan 8.230 nan 0.000 0.506 207 S N 3.210 118.945 115.700 0.058 0.000 2.532 207 S HA 0.558 5.020 4.470 -0.014 0.000 0.301 207 S C -1.408 173.142 174.600 -0.083 0.000 1.083 207 S CA -0.301 57.866 58.200 -0.055 0.000 1.025 207 S CB 1.346 64.491 63.200 -0.090 0.000 1.056 207 S HN 0.728 nan 8.310 nan 0.000 0.494 208 Y N 2.423 122.499 120.300 -0.373 0.000 2.341 208 Y HA 0.637 5.178 4.550 -0.016 0.000 0.337 208 Y C -1.719 173.836 175.900 -0.574 0.000 1.014 208 Y CA -0.942 56.997 58.100 -0.268 0.000 1.111 208 Y CB 0.618 39.024 38.460 -0.089 0.000 1.194 208 Y HN 0.644 nan 8.280 nan 0.000 0.462 209 Y N 2.464 122.374 120.300 -0.650 0.000 2.524 209 Y HA 0.432 4.972 4.550 -0.017 0.000 0.347 209 Y C -0.531 174.889 175.900 -0.800 0.000 1.005 209 Y CA -1.460 56.278 58.100 -0.603 0.000 1.025 209 Y CB 1.565 39.846 38.460 -0.297 0.000 1.275 209 Y HN 0.500 nan 8.280 nan 0.000 0.460 210 E N 1.610 121.569 120.200 -0.401 0.000 2.249 210 E HA 0.478 4.820 4.350 -0.014 0.000 0.280 210 E C -0.612 175.900 176.600 -0.147 0.000 1.016 210 E CA -0.602 55.648 56.400 -0.251 0.000 0.830 210 E CB 1.457 31.076 29.700 -0.134 0.000 1.081 210 E HN 0.681 nan 8.360 nan 0.000 0.395 211 T N -1.290 113.172 114.554 -0.154 0.000 2.924 211 T HA 0.488 4.829 4.350 -0.014 0.000 0.291 211 T C -0.625 173.982 174.700 -0.155 0.000 1.045 211 T CA -0.822 61.188 62.100 -0.149 0.000 1.015 211 T CB 1.478 70.269 68.868 -0.128 0.000 1.103 211 T HN 0.505 nan 8.240 nan 0.000 0.496 212 C N 2.301 121.459 119.300 -0.236 0.000 2.654 212 C HA 0.744 5.196 4.460 -0.014 0.000 0.315 212 C C 1.545 176.358 174.990 -0.296 0.000 1.054 212 C CA -0.068 58.802 59.018 -0.248 0.000 1.419 212 C CB -0.827 26.771 27.740 -0.235 0.000 1.889 212 C HN 1.148 nan 8.230 nan 0.000 0.447 213 A N 2.975 125.719 122.820 -0.126 0.000 2.121 213 A HA -0.071 4.240 4.320 -0.014 0.000 0.218 213 A C 2.154 179.725 177.584 -0.021 0.000 1.154 213 A CA 2.277 54.313 52.037 -0.003 0.000 0.679 213 A CB -0.508 18.619 19.000 0.212 0.000 0.795 213 A HN 1.102 nan 8.150 nan 0.000 0.458 214 T N -2.053 112.315 114.554 -0.309 0.000 2.746 214 T HA -0.243 4.098 4.350 -0.014 0.000 0.267 214 T C 1.609 176.301 174.700 -0.013 0.000 1.039 214 T CA 1.618 63.475 62.100 -0.405 0.000 1.142 214 T CB -0.629 67.940 68.868 -0.499 0.000 0.866 214 T HN 0.897 nan 8.240 nan 0.000 0.444 215 Y N -0.304 119.937 120.300 -0.099 0.000 2.481 215 Y HA 0.663 5.208 4.550 -0.008 0.000 0.247 215 Y C 1.507 177.399 175.900 -0.013 0.000 1.151 215 Y CA -0.510 57.565 58.100 -0.043 0.000 1.238 215 Y CB 0.164 38.597 38.460 -0.045 0.000 1.179 215 Y HN 0.359 nan 8.280 nan 0.000 0.524 216 G N 1.151 109.780 108.800 -0.285 0.000 2.179 216 G HA2 -0.282 3.670 3.960 -0.014 0.000 0.220 216 G HA3 -0.282 3.670 3.960 -0.014 0.000 0.220 216 G C -0.323 174.406 174.900 -0.286 0.000 0.990 216 G CA -0.217 44.770 45.100 -0.189 0.000 0.646 216 G HN 0.428 nan 8.290 nan 0.000 0.517 217 L N 1.347 122.194 121.223 -0.627 0.000 2.660 217 L HA 0.341 4.673 4.340 -0.014 0.000 0.272 217 L C 1.081 177.812 176.870 -0.232 0.000 1.194 217 L CA 1.316 55.876 54.840 -0.466 0.000 0.945 217 L CB -0.556 41.115 42.059 -0.648 0.000 1.212 217 L HN 0.347 nan 8.230 nan 0.000 0.490 218 N N 2.129 120.751 118.700 -0.131 0.000 2.732 218 N HA -0.232 4.500 4.740 -0.014 0.000 0.250 218 N C 1.073 176.502 175.510 -0.135 0.000 1.097 218 N CA 1.090 54.074 53.050 -0.110 0.000 0.812 218 N CB -1.258 37.180 38.487 -0.082 0.000 1.148 218 N HN 0.484 nan 8.380 nan 0.000 0.572 219 V N 0.532 120.402 119.914 -0.073 0.000 2.244 219 V HA -0.185 3.927 4.120 -0.014 0.000 0.244 219 V C 1.926 178.085 176.094 0.108 0.000 1.042 219 V CA 2.096 64.411 62.300 0.025 0.000 1.006 219 V CB -0.252 31.607 31.823 0.059 0.000 0.641 219 V HN 0.200 nan 8.190 nan 0.000 0.446 220 D N -0.303 120.169 120.400 0.120 0.000 2.123 220 D HA -0.177 4.455 4.640 -0.014 0.000 0.196 220 D C 2.252 178.577 176.300 0.041 0.000 0.992 220 D CA 1.239 55.351 54.000 0.186 0.000 0.833 220 D CB -0.350 40.546 40.800 0.160 0.000 0.954 220 D HN 0.278 nan 8.370 nan 0.000 0.455 221 R N 0.683 121.155 120.500 -0.047 0.000 2.096 221 R HA -0.156 4.176 4.340 -0.014 0.000 0.240 221 R C 2.170 178.268 176.300 -0.337 0.000 1.139 221 R CA 1.239 57.258 56.100 -0.134 0.000 0.952 221 R CB -0.328 29.904 30.300 -0.113 0.000 0.854 221 R HN 0.048 nan 8.270 nan 0.000 0.436 222 V N 0.502 120.085 119.914 -0.552 0.000 2.261 222 V HA -0.261 3.850 4.120 -0.014 0.000 0.246 222 V C 2.101 177.832 176.094 -0.605 0.000 1.047 222 V CA 2.041 63.823 62.300 -0.864 0.000 1.015 222 V CB -0.607 30.709 31.823 -0.845 0.000 0.642 222 V HN 0.254 nan 8.190 nan 0.000 0.446 223 F N 0.185 119.823 119.950 -0.520 0.000 2.134 223 F HA -0.195 4.322 4.527 -0.016 0.000 0.299 223 F C 2.672 178.275 175.800 -0.330 0.000 1.097 223 F CA 1.791 59.442 58.000 -0.582 0.000 1.264 223 F CB -0.543 37.645 39.000 -1.354 0.000 1.001 223 F HN 0.131 nan 8.300 nan 0.000 0.479 224 Q N -0.020 119.744 119.800 -0.059 0.000 2.079 224 Q HA -0.194 4.138 4.340 -0.014 0.000 0.200 224 Q C 2.091 178.060 176.000 -0.052 0.000 0.974 224 Q CA 1.608 57.403 55.803 -0.015 0.000 0.840 224 Q CB -0.283 28.471 28.738 0.026 0.000 0.898 224 Q HN 0.509 nan 8.270 nan 0.000 0.430 225 E N -0.072 120.077 120.200 -0.084 0.000 2.106 225 E HA -0.132 4.210 4.350 -0.014 0.000 0.192 225 E C 2.099 178.675 176.600 -0.040 0.000 0.984 225 E CA 1.010 57.391 56.400 -0.032 0.000 0.806 225 E CB 0.137 29.863 29.700 0.044 0.000 0.750 225 E HN 0.128 nan 8.360 nan 0.000 0.458 226 V N 1.459 121.312 119.914 -0.101 0.000 2.358 226 V HA -0.264 3.848 4.120 -0.014 0.000 0.246 226 V C 2.363 178.402 176.094 -0.092 0.000 1.047 226 V CA 1.801 64.042 62.300 -0.099 0.000 1.035 226 V CB -0.680 31.034 31.823 -0.180 0.000 0.658 226 V HN 0.292 nan 8.190 nan 0.000 0.452 227 A N -0.242 122.521 122.820 -0.095 0.000 1.883 227 A HA -0.348 3.964 4.320 -0.014 0.000 0.217 227 A C 2.194 179.708 177.584 -0.117 0.000 1.186 227 A CA 2.439 54.414 52.037 -0.104 0.000 0.624 227 A CB -0.640 18.310 19.000 -0.084 0.000 0.822 227 A HN 0.569 nan 8.150 nan 0.000 0.444 228 Q N 0.015 119.766 119.800 -0.082 0.000 2.061 228 Q HA -0.194 4.137 4.340 -0.014 0.000 0.204 228 Q C 1.977 177.947 176.000 -0.049 0.000 0.984 228 Q CA 2.405 58.171 55.803 -0.063 0.000 0.846 228 Q CB -0.322 28.399 28.738 -0.030 0.000 0.902 228 Q HN 0.657 nan 8.270 nan 0.000 0.421 229 K N -0.812 119.566 120.400 -0.037 0.000 2.074 229 K HA -0.157 4.155 4.320 -0.014 0.000 0.209 229 K C 2.012 178.589 176.600 -0.037 0.000 1.048 229 K CA 1.621 57.893 56.287 -0.025 0.000 0.926 229 K CB -0.254 32.238 32.500 -0.013 0.000 0.713 229 K HN 0.112 nan 8.250 nan 0.000 0.444 230 V N 0.768 120.647 119.914 -0.059 0.000 2.295 230 V HA -0.241 3.871 4.120 -0.014 0.000 0.246 230 V C 2.255 178.315 176.094 -0.057 0.000 1.049 230 V CA 1.623 63.883 62.300 -0.067 0.000 1.024 230 V CB -0.332 31.434 31.823 -0.095 0.000 0.648 230 V HN 0.108 nan 8.190 nan 0.000 0.447 231 V N -0.152 119.718 119.914 -0.074 0.000 2.343 231 V HA -0.264 3.848 4.120 -0.014 0.000 0.247 231 V C 2.542 178.626 176.094 -0.017 0.000 1.051 231 V CA 2.590 64.861 62.300 -0.048 0.000 1.036 231 V CB -0.996 30.770 31.823 -0.095 0.000 0.654 231 V HN 0.627 nan 8.190 nan 0.000 0.451 232 T N 0.239 114.781 114.554 -0.021 0.000 2.777 232 T HA -0.083 4.258 4.350 -0.014 0.000 0.266 232 T C 1.917 176.613 174.700 -0.007 0.000 1.040 232 T CA 1.323 63.418 62.100 -0.008 0.000 1.141 232 T CB -0.270 68.594 68.868 -0.007 0.000 0.868 232 T HN 0.276 nan 8.240 nan 0.000 0.444 233 L N 0.378 121.594 121.223 -0.012 0.000 2.042 233 L HA -0.126 4.206 4.340 -0.014 0.000 0.210 233 L C 2.938 179.802 176.870 -0.009 0.000 1.076 233 L CA 1.475 56.308 54.840 -0.011 0.000 0.749 233 L CB -0.408 41.641 42.059 -0.017 0.000 0.893 233 L HN 0.157 nan 8.230 nan 0.000 0.432 234 R N -0.137 120.357 120.500 -0.010 0.000 2.081 234 R HA -0.159 4.172 4.340 -0.014 0.000 0.235 234 R C 2.333 178.634 176.300 0.003 0.000 1.131 234 R CA 1.333 57.430 56.100 -0.004 0.000 0.960 234 R CB -0.142 30.160 30.300 0.003 0.000 0.856 234 R HN 0.329 nan 8.270 nan 0.000 0.436 235 K N 0.360 120.764 120.400 0.006 0.000 2.097 235 K HA -0.164 4.148 4.320 -0.014 0.000 0.205 235 K C 2.185 178.788 176.600 0.005 0.000 1.050 235 K CA 1.188 57.480 56.287 0.009 0.000 0.938 235 K CB -0.016 32.490 32.500 0.011 0.000 0.718 235 K HN 0.240 nan 8.250 nan 0.000 0.442 236 Q N 0.819 120.620 119.800 0.002 0.000 2.061 236 Q HA -0.236 4.095 4.340 -0.014 0.000 0.204 236 Q C 2.151 178.151 176.000 0.001 0.000 0.984 236 Q CA 1.661 57.465 55.803 0.001 0.000 0.846 236 Q CB -0.014 28.724 28.738 0.000 0.000 0.902 236 Q HN 0.368 nan 8.270 nan 0.000 0.421 237 Q N 0.155 119.955 119.800 -0.001 0.000 2.096 237 Q HA -0.239 4.093 4.340 -0.014 0.000 0.204 237 Q C 2.065 178.065 176.000 -0.000 0.000 0.982 237 Q CA 1.757 57.559 55.803 -0.002 0.000 0.850 237 Q CB -0.101 28.634 28.738 -0.005 0.000 0.901 237 Q HN 0.506 nan 8.270 nan 0.000 0.422 238 Q N 0.119 119.920 119.800 0.001 0.000 2.331 238 Q HA -0.080 4.252 4.340 -0.014 0.000 0.203 238 Q C 1.928 177.929 176.000 0.002 0.000 0.944 238 Q CA 0.603 56.407 55.803 0.002 0.000 0.892 238 Q CB -0.128 28.611 28.738 0.003 0.000 0.983 238 Q HN 0.305 nan 8.270 nan 0.000 0.482 239 L N 0.725 121.950 121.223 0.003 0.000 2.201 239 L HA 0.118 4.450 4.340 -0.014 0.000 0.212 239 L C 0.374 177.245 176.870 0.002 0.000 1.105 239 L CA 1.115 55.957 54.840 0.003 0.000 0.775 239 L CB -0.226 41.835 42.059 0.003 0.000 0.913 239 L HN 0.415 nan 8.230 nan 0.000 0.440 240 L N 0.000 121.224 121.223 0.001 0.000 2.949 240 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 240 L CA 0.000 54.840 54.840 0.001 0.000 0.813 240 L CB 0.000 42.059 42.059 0.001 0.000 0.961 240 L HN 0.000 nan 8.230 nan 0.000 0.502