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 3mz1_1_B DATA FIRST_RESID 83 DATA SEQUENCE LPKGRLRVET ASAFANLVII PALPEFHKKY PDIQIDLGVS DRTIDYLAEN DATA SEQUENCE VDCAIRAGTL TDQSLIARRI TEXKFVACAS RDFLERHPVP QHPSDLEKNC DATA SEQUENCE YVVGYFLPKT GQQXPFHFRR GNEEIEVSGR YTXAANESTT YLAAARAGLG DATA SEQUENCE VIQAPLFXVR EDLRNGTXVP VLPDWQVEPX PIYLVYPPNR HLSSRLRVFA DATA SEQUENCE DWVVKVXAQS QN 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 83 L HA 0.000 nan 4.340 nan 0.000 0.249 83 L C 0.000 176.916 176.870 0.076 0.000 1.165 83 L CA 0.000 54.893 54.840 0.088 0.000 0.813 83 L CB 0.000 42.102 42.059 0.072 0.000 0.961 84 P HA 0.325 nan 4.420 nan 0.000 0.272 84 P C -1.576 175.740 177.300 0.028 0.000 1.223 84 P CA -0.230 62.883 63.100 0.022 0.000 0.784 84 P CB 0.952 32.625 31.700 -0.045 0.000 0.923 85 K N -0.367 120.046 120.400 0.022 0.000 2.556 85 K HA 0.739 5.059 4.320 0.001 0.000 0.274 85 K C -0.527 176.087 176.600 0.023 0.000 0.966 85 K CA -0.718 55.586 56.287 0.027 0.000 0.865 85 K CB 1.638 34.154 32.500 0.027 0.000 1.444 85 K HN 0.759 nan 8.250 nan 0.000 0.433 86 G N 0.640 109.454 108.800 0.023 0.000 2.331 86 G HA2 -0.000 3.960 3.960 0.001 0.000 0.402 86 G HA3 -0.000 3.960 3.960 0.001 0.000 0.402 86 G C -1.841 173.062 174.900 0.005 0.000 1.275 86 G CA -0.871 44.238 45.100 0.015 0.000 1.003 86 G HN 0.761 nan 8.290 nan 0.000 0.500 87 R N -0.504 119.992 120.500 -0.006 0.000 2.474 87 R HA 0.788 5.129 4.340 0.001 0.000 0.295 87 R C -0.684 175.587 176.300 -0.048 0.000 0.980 87 R CA -0.762 55.321 56.100 -0.027 0.000 0.934 87 R CB 0.805 31.093 30.300 -0.020 0.000 1.101 87 R HN 0.520 nan 8.270 nan 0.000 0.469 88 L N 2.896 124.059 121.223 -0.100 0.000 2.370 88 L HA 0.556 4.897 4.340 0.001 0.000 0.266 88 L C -0.573 176.217 176.870 -0.132 0.000 1.002 88 L CA -1.217 53.544 54.840 -0.131 0.000 0.818 88 L CB 2.034 43.937 42.059 -0.260 0.000 1.325 88 L HN 0.515 nan 8.230 nan 0.000 0.418 89 R N 1.834 122.284 120.500 -0.083 0.000 2.343 89 R HA 0.708 5.048 4.340 0.001 0.000 0.320 89 R C -1.821 174.450 176.300 -0.049 0.000 0.956 89 R CA -0.438 55.626 56.100 -0.060 0.000 0.836 89 R CB 1.465 31.751 30.300 -0.022 0.000 1.151 89 R HN 0.352 nan 8.270 nan 0.000 0.450 90 V N 4.395 124.280 119.914 -0.048 0.000 2.638 90 V HA 0.475 4.596 4.120 0.001 0.000 0.306 90 V C -0.701 175.411 176.094 0.030 0.000 1.052 90 V CA -0.850 61.450 62.300 0.001 0.000 0.885 90 V CB 2.018 33.842 31.823 0.002 0.000 0.999 90 V HN 0.727 nan 8.190 nan 0.000 0.424 91 E N 1.925 122.150 120.200 0.042 0.000 2.195 91 E HA 0.783 5.133 4.350 0.001 0.000 0.271 91 E C -0.447 176.197 176.600 0.074 0.000 0.923 91 E CA -0.236 56.193 56.400 0.049 0.000 0.790 91 E CB 2.427 32.149 29.700 0.037 0.000 1.155 91 E HN 0.745 nan 8.360 nan 0.000 0.402 92 T N -0.425 114.184 114.554 0.091 0.000 2.749 92 T HA 0.571 4.921 4.350 0.001 0.000 0.310 92 T C -1.458 173.313 174.700 0.118 0.000 1.496 92 T CA -0.347 61.840 62.100 0.145 0.000 1.006 92 T CB 1.135 70.119 68.868 0.192 0.000 1.457 92 T HN 0.447 nan 8.240 nan 0.000 0.497 93 A N 1.380 124.276 122.820 0.127 0.000 2.407 93 A HA 0.521 4.841 4.320 0.001 0.000 0.248 93 A C 1.734 179.300 177.584 -0.030 0.000 1.082 93 A CA 0.511 52.529 52.037 -0.033 0.000 0.785 93 A CB 0.097 18.945 19.000 -0.252 0.000 1.020 93 A HN 1.476 nan 8.150 nan 0.000 0.489 94 S N 2.015 117.692 115.700 -0.039 0.000 2.400 94 S HA -0.141 4.329 4.470 0.001 0.000 0.232 94 S C 1.912 176.504 174.600 -0.014 0.000 1.025 94 S CA 1.521 59.717 58.200 -0.007 0.000 0.993 94 S CB -0.740 62.454 63.200 -0.010 0.000 0.808 94 S HN 1.411 nan 8.310 nan 0.000 0.478 95 A N 1.336 124.091 122.820 -0.108 0.000 1.883 95 A HA 0.052 4.373 4.320 0.001 0.000 0.217 95 A C 1.927 179.574 177.584 0.105 0.000 1.186 95 A CA 1.671 53.657 52.037 -0.084 0.000 0.624 95 A CB -1.055 17.804 19.000 -0.236 0.000 0.822 95 A HN 0.550 nan 8.150 nan 0.000 0.444 96 F N 0.024 120.050 119.950 0.128 0.000 2.113 96 F HA 0.029 4.557 4.527 0.002 0.000 0.297 96 F C 2.852 178.681 175.800 0.049 0.000 1.103 96 F CA 0.244 58.282 58.000 0.062 0.000 1.248 96 F CB -1.284 37.707 39.000 -0.016 0.000 0.999 96 F HN 0.263 nan 8.300 nan 0.000 0.475 97 A N 0.651 123.615 122.820 0.240 0.000 1.873 97 A HA -0.264 4.056 4.320 0.001 0.000 0.218 97 A C 2.070 179.738 177.584 0.141 0.000 1.193 97 A CA 2.328 54.464 52.037 0.165 0.000 0.629 97 A CB -1.282 17.791 19.000 0.122 0.000 0.826 97 A HN 0.529 nan 8.150 nan 0.000 0.447 98 N N -0.687 118.083 118.700 0.117 0.000 2.216 98 N HA 0.041 4.781 4.740 0.001 0.000 0.183 98 N C 1.470 177.045 175.510 0.109 0.000 1.017 98 N CA 1.182 54.288 53.050 0.094 0.000 0.861 98 N CB -0.109 38.414 38.487 0.060 0.000 0.986 98 N HN 0.414 nan 8.380 nan 0.000 0.428 99 L N -0.218 121.096 121.223 0.151 0.000 2.515 99 L HA 0.147 4.488 4.340 0.001 0.000 0.223 99 L C 1.352 178.329 176.870 0.178 0.000 1.079 99 L CA 0.116 55.058 54.840 0.169 0.000 0.857 99 L CB 0.475 42.670 42.059 0.226 0.000 1.050 99 L HN 0.011 nan 8.230 nan 0.000 0.476 100 V N -1.084 118.929 119.914 0.165 0.000 3.134 100 V HA 0.064 4.185 4.120 0.001 0.000 0.222 100 V C 1.961 178.077 176.094 0.036 0.000 1.247 100 V CA 0.217 62.556 62.300 0.065 0.000 1.281 100 V CB 0.468 32.274 31.823 -0.027 0.000 1.169 100 V HN 0.073 nan 8.190 nan 0.000 0.512 101 I N 0.358 120.966 120.570 0.064 0.000 2.163 101 I HA -0.216 3.955 4.170 0.001 0.000 0.240 101 I C 2.349 178.619 176.117 0.256 0.000 1.081 101 I CA 2.011 63.383 61.300 0.120 0.000 1.353 101 I CB -0.200 37.892 38.000 0.154 0.000 1.054 101 I HN 0.243 nan 8.210 nan 0.000 0.407 102 I N 0.776 121.463 120.570 0.195 0.000 2.252 102 I HA -0.173 3.997 4.170 0.001 0.000 0.245 102 I C -0.457 175.765 176.117 0.174 0.000 1.102 102 I CA 1.437 62.845 61.300 0.181 0.000 1.385 102 I CB -1.443 36.633 38.000 0.127 0.000 1.064 102 I HN 0.155 nan 8.210 nan 0.000 0.414 103 P HA -0.107 nan 4.420 nan 0.000 0.222 103 P C 1.107 178.512 177.300 0.176 0.000 1.147 103 P CA 1.234 64.414 63.100 0.134 0.000 0.790 103 P CB 0.042 31.804 31.700 0.104 0.000 0.780 104 A N -1.154 121.812 122.820 0.245 0.000 2.132 104 A HA 0.006 4.326 4.320 0.001 0.000 0.213 104 A C 1.893 179.794 177.584 0.529 0.000 1.154 104 A CA 0.355 52.611 52.037 0.366 0.000 0.753 104 A CB -1.248 17.954 19.000 0.337 0.000 0.826 104 A HN 0.093 nan 8.150 nan 0.000 0.469 105 L N 0.574 122.057 121.223 0.434 0.000 2.127 105 L HA -0.026 4.314 4.340 0.001 0.000 0.211 105 L C -0.943 176.040 176.870 0.189 0.000 1.089 105 L CA 2.016 57.014 54.840 0.263 0.000 0.757 105 L CB -1.027 41.159 42.059 0.212 0.000 0.899 105 L HN 0.140 nan 8.230 nan 0.000 0.434 106 P HA -0.155 nan 4.420 nan 0.000 0.218 106 P C 1.251 178.643 177.300 0.154 0.000 1.148 106 P CA 1.314 64.517 63.100 0.172 0.000 0.822 106 P CB 0.104 31.885 31.700 0.134 0.000 0.784 107 E N -1.542 118.759 120.200 0.168 0.000 2.077 107 E HA -0.170 4.181 4.350 0.001 0.000 0.193 107 E C 1.724 178.351 176.600 0.045 0.000 0.989 107 E CA 0.922 57.401 56.400 0.132 0.000 0.800 107 E CB -0.935 28.901 29.700 0.227 0.000 0.746 107 E HN 0.219 nan 8.360 nan 0.000 0.452 108 F N 0.576 120.397 119.950 -0.215 0.000 2.134 108 F HA -0.197 4.330 4.527 0.000 0.000 0.299 108 F C 2.388 178.096 175.800 -0.154 0.000 1.097 108 F CA 1.905 59.632 58.000 -0.455 0.000 1.264 108 F CB -0.247 38.008 39.000 -1.241 0.000 1.001 108 F HN 0.108 nan 8.300 nan 0.000 0.479 109 H N 0.445 119.474 119.070 -0.067 0.000 2.387 109 H HA -0.147 4.409 4.556 0.001 0.000 0.299 109 H C 2.322 177.557 175.328 -0.156 0.000 1.090 109 H CA 2.234 58.236 56.048 -0.077 0.000 1.332 109 H CB -0.349 29.423 29.762 0.017 0.000 1.386 109 H HN 0.304 nan 8.280 nan 0.000 0.516 110 K N 0.312 120.557 120.400 -0.257 0.000 2.097 110 K HA -0.161 4.159 4.320 0.001 0.000 0.206 110 K C 2.177 178.547 176.600 -0.383 0.000 1.049 110 K CA 1.473 57.578 56.287 -0.303 0.000 0.933 110 K CB -0.022 32.392 32.500 -0.145 0.000 0.717 110 K HN 0.263 nan 8.250 nan 0.000 0.442 111 K N -0.724 119.389 120.400 -0.478 0.000 2.186 111 K HA -0.064 4.256 4.320 0.001 0.000 0.202 111 K C -0.302 175.680 176.600 -1.030 0.000 1.052 111 K CA 0.768 56.614 56.287 -0.736 0.000 0.965 111 K CB 0.312 32.316 32.500 -0.828 0.000 0.746 111 K HN 0.057 nan 8.250 nan 0.000 0.457 112 Y N -0.245 119.729 120.300 -0.542 0.000 2.662 112 Y HA 0.282 4.832 4.550 0.001 0.000 0.358 112 Y C -2.248 173.441 175.900 -0.350 0.000 1.041 112 Y CA -2.429 55.396 58.100 -0.459 0.000 1.184 112 Y CB 1.452 39.531 38.460 -0.636 0.000 1.114 112 Y HN 0.074 nan 8.280 nan 0.000 0.650 113 P HA -0.111 nan 4.420 nan 0.000 0.221 113 P C 0.565 177.870 177.300 0.009 0.000 1.145 113 P CA 1.553 64.485 63.100 -0.280 0.000 0.795 113 P CB 0.472 32.017 31.700 -0.258 0.000 0.775 114 D N -1.261 119.154 120.400 0.025 0.000 2.363 114 D HA 0.139 4.780 4.640 0.001 0.000 0.214 114 D C 0.659 177.002 176.300 0.072 0.000 1.093 114 D CA 0.097 54.130 54.000 0.054 0.000 0.837 114 D CB 0.318 41.135 40.800 0.029 0.000 0.948 114 D HN 0.245 nan 8.370 nan 0.000 0.507 115 I N 1.367 122.000 120.570 0.105 0.000 2.365 115 I HA 0.117 4.287 4.170 0.001 0.000 0.291 115 I C 0.388 176.572 176.117 0.112 0.000 1.004 115 I CA -0.267 61.101 61.300 0.114 0.000 1.311 115 I CB 1.045 39.157 38.000 0.187 0.000 1.401 115 I HN -0.391 nan 8.210 nan 0.000 0.491 116 Q N 6.018 125.840 119.800 0.037 0.000 2.316 116 Q HA 0.554 4.894 4.340 0.001 0.000 0.264 116 Q C -1.126 174.830 176.000 -0.073 0.000 0.987 116 Q CA -0.826 54.974 55.803 -0.004 0.000 0.852 116 Q CB 2.922 31.655 28.738 -0.009 0.000 1.287 116 Q HN 0.432 nan 8.270 nan 0.000 0.448 117 I N 2.278 122.786 120.570 -0.102 0.000 2.389 117 I HA 0.274 4.444 4.170 0.001 0.000 0.288 117 I C -0.677 175.374 176.117 -0.109 0.000 0.999 117 I CA -0.799 60.389 61.300 -0.187 0.000 1.129 117 I CB 1.539 39.379 38.000 -0.267 0.000 1.288 117 I HN 0.462 nan 8.210 nan 0.000 0.444 118 D N 6.127 126.468 120.400 -0.099 0.000 2.380 118 D HA 0.282 4.922 4.640 0.001 0.000 0.230 118 D C -0.314 175.957 176.300 -0.048 0.000 1.154 118 D CA -0.232 53.735 54.000 -0.055 0.000 0.859 118 D CB 1.766 42.543 40.800 -0.038 0.000 1.045 118 D HN 0.179 nan 8.370 nan 0.000 0.495 119 L N 2.729 123.939 121.223 -0.021 0.000 2.259 119 L HA 0.450 4.790 4.340 0.001 0.000 0.288 119 L C 0.457 177.338 176.870 0.019 0.000 1.051 119 L CA -0.420 54.425 54.840 0.008 0.000 0.824 119 L CB 1.113 43.194 42.059 0.036 0.000 1.206 119 L HN 0.307 nan 8.230 nan 0.000 0.429 120 G N 4.653 113.466 108.800 0.022 0.000 2.325 120 G HA2 0.542 4.503 3.960 0.001 0.000 0.298 120 G HA3 0.542 4.503 3.960 0.001 0.000 0.298 120 G C -1.164 173.757 174.900 0.035 0.000 1.134 120 G CA -0.339 44.775 45.100 0.024 0.000 0.876 120 G HN 0.414 nan 8.290 nan 0.000 0.452 121 V N 1.507 121.438 119.914 0.029 0.000 2.448 121 V HA 0.787 4.908 4.120 0.001 0.000 0.295 121 V C 0.076 176.180 176.094 0.018 0.000 1.025 121 V CA -0.573 61.745 62.300 0.031 0.000 0.859 121 V CB 1.297 33.137 31.823 0.028 0.000 0.988 121 V HN 0.916 nan 8.190 nan 0.000 0.431 122 S N 2.326 118.036 115.700 0.017 0.000 2.580 122 S HA 0.351 4.821 4.470 0.001 0.000 0.281 122 S C -0.452 174.150 174.600 0.003 0.000 1.129 122 S CA -0.503 57.699 58.200 0.004 0.000 0.862 122 S CB 1.969 65.174 63.200 0.008 0.000 1.090 122 S HN 0.721 nan 8.310 nan 0.000 0.451 123 D N 1.627 122.021 120.400 -0.011 0.000 2.349 123 D HA 0.121 4.762 4.640 0.001 0.000 0.215 123 D C 0.866 177.179 176.300 0.022 0.000 1.016 123 D CA 0.192 54.196 54.000 0.007 0.000 0.870 123 D CB 0.000 40.820 40.800 0.033 0.000 0.917 123 D HN 0.644 nan 8.370 nan 0.000 0.524 124 R N 0.146 120.649 120.500 0.006 0.000 2.583 124 R HA 0.091 4.432 4.340 0.001 0.000 0.274 124 R C 0.290 176.612 176.300 0.038 0.000 0.998 124 R CA 0.246 56.355 56.100 0.015 0.000 1.081 124 R CB -0.124 30.184 30.300 0.013 0.000 0.940 124 R HN -0.260 nan 8.270 nan 0.000 0.413 125 T N 3.170 117.751 114.554 0.045 0.000 2.918 125 T HA 0.246 4.596 4.350 0.001 0.000 0.302 125 T C 0.122 174.852 174.700 0.050 0.000 1.045 125 T CA -0.278 61.854 62.100 0.053 0.000 1.114 125 T CB 0.233 69.134 68.868 0.055 0.000 0.965 125 T HN 0.465 nan 8.240 nan 0.000 0.540 126 I N 3.988 124.587 120.570 0.049 0.000 2.354 126 I HA 0.272 4.442 4.170 0.001 0.000 0.286 126 I C 0.221 176.362 176.117 0.040 0.000 1.007 126 I CA -0.300 61.029 61.300 0.048 0.000 1.167 126 I CB 1.361 39.382 38.000 0.035 0.000 1.320 126 I HN 0.669 nan 8.210 nan 0.000 0.458 127 D N 4.912 125.352 120.400 0.067 0.000 2.454 127 D HA 0.064 4.704 4.640 0.001 0.000 0.214 127 D C -0.545 175.832 176.300 0.128 0.000 1.088 127 D CA 0.660 54.702 54.000 0.069 0.000 0.855 127 D CB 0.826 41.667 40.800 0.069 0.000 1.025 127 D HN 0.318 nan 8.370 nan 0.000 0.502 128 Y N 0.330 120.631 120.300 0.002 0.000 2.553 128 Y HA 0.469 5.020 4.550 0.001 0.000 0.347 128 Y C -1.520 174.386 175.900 0.010 0.000 1.019 128 Y CA -0.963 57.141 58.100 0.006 0.000 1.032 128 Y CB 1.639 40.103 38.460 0.007 0.000 1.284 128 Y HN -0.324 nan 8.280 nan 0.000 0.466 129 L N 4.585 125.628 121.223 -0.301 0.000 2.322 129 L HA 0.699 5.039 4.340 0.001 0.000 0.281 129 L C 0.106 176.969 176.870 -0.011 0.000 1.014 129 L CA -1.167 53.607 54.840 -0.111 0.000 0.815 129 L CB 1.561 43.535 42.059 -0.141 0.000 1.247 129 L HN 0.887 nan 8.230 nan 0.000 0.421 130 A N 2.590 125.471 122.820 0.102 0.000 2.615 130 A HA -0.016 4.304 4.320 0.001 0.000 0.230 130 A C 1.157 178.792 177.584 0.085 0.000 1.062 130 A CA -0.031 52.083 52.037 0.127 0.000 0.758 130 A CB 0.187 19.236 19.000 0.082 0.000 0.995 130 A HN 0.822 nan 8.150 nan 0.000 0.511 131 E N 1.341 121.605 120.200 0.107 0.000 2.333 131 E HA -0.170 4.181 4.350 0.001 0.000 0.198 131 E C 0.817 177.445 176.600 0.046 0.000 1.007 131 E CA 1.355 57.803 56.400 0.081 0.000 0.845 131 E CB -0.258 29.493 29.700 0.085 0.000 0.766 131 E HN 0.832 nan 8.360 nan 0.000 0.507 132 N N 0.148 118.872 118.700 0.040 0.000 2.250 132 N HA -0.003 4.737 4.740 0.001 0.000 0.190 132 N C 0.410 175.933 175.510 0.021 0.000 1.116 132 N CA -0.039 53.027 53.050 0.028 0.000 0.881 132 N CB 0.225 38.726 38.487 0.024 0.000 1.006 132 N HN -0.133 nan 8.380 nan 0.000 0.491 133 V N 2.304 122.230 119.914 0.020 0.000 2.555 133 V HA 0.047 4.168 4.120 0.001 0.000 0.286 133 V C 0.891 176.998 176.094 0.023 0.000 1.044 133 V CA -0.091 62.217 62.300 0.015 0.000 1.026 133 V CB 1.368 33.199 31.823 0.012 0.000 0.981 133 V HN 0.143 nan 8.190 nan 0.000 0.480 134 D N 2.391 122.809 120.400 0.031 0.000 2.162 134 D HA 0.055 4.695 4.640 0.001 0.000 0.205 134 D C 0.575 176.948 176.300 0.121 0.000 0.964 134 D CA 1.394 55.436 54.000 0.070 0.000 0.847 134 D CB 0.655 41.489 40.800 0.057 0.000 0.988 134 D HN 0.766 nan 8.370 nan 0.000 0.480 135 C N -1.298 118.039 119.300 0.063 0.000 3.320 135 C HA 0.865 5.326 4.460 0.001 0.000 0.335 135 C C -1.413 173.553 174.990 -0.040 0.000 1.430 135 C CA -1.026 57.975 59.018 -0.029 0.000 1.271 135 C CB 1.490 29.186 27.740 -0.073 0.000 1.609 135 C HN 0.234 nan 8.230 nan 0.000 0.457 136 A N 0.595 123.350 122.820 -0.109 0.000 2.549 136 A HA 0.820 5.141 4.320 0.001 0.000 0.297 136 A C -1.561 175.981 177.584 -0.071 0.000 1.061 136 A CA -0.404 51.607 52.037 -0.044 0.000 0.690 136 A CB 0.870 19.856 19.000 -0.023 0.000 1.287 136 A HN 0.935 nan 8.150 nan 0.000 0.402 137 I N 1.917 122.480 120.570 -0.013 0.000 2.297 137 I HA 0.452 4.623 4.170 0.001 0.000 0.291 137 I C 0.582 176.736 176.117 0.061 0.000 1.033 137 I CA 0.197 61.470 61.300 -0.044 0.000 1.253 137 I CB 0.975 38.919 38.000 -0.093 0.000 1.396 137 I HN 0.666 nan 8.210 nan 0.000 0.476 138 R N 6.029 126.561 120.500 0.053 0.000 2.534 138 R HA 0.902 5.242 4.340 0.001 0.000 0.301 138 R C -1.194 175.209 176.300 0.173 0.000 0.961 138 R CA -0.665 55.512 56.100 0.129 0.000 0.871 138 R CB 1.531 31.882 30.300 0.084 0.000 1.170 138 R HN 0.590 nan 8.270 nan 0.000 0.446 139 A N 2.635 125.594 122.820 0.231 0.000 2.309 139 A HA 0.766 5.087 4.320 0.001 0.000 0.298 139 A C 0.183 177.878 177.584 0.186 0.000 1.165 139 A CA 0.112 52.283 52.037 0.223 0.000 0.821 139 A CB 0.773 19.945 19.000 0.287 0.000 1.102 139 A HN 1.259 nan 8.150 nan 0.000 0.500 140 G N 0.553 109.471 108.800 0.197 0.000 2.334 140 G HA2 0.476 4.437 3.960 0.001 0.000 0.566 140 G HA3 0.476 4.437 3.960 0.001 0.000 0.566 140 G C -0.318 174.705 174.900 0.204 0.000 1.413 140 G CA -0.260 44.937 45.100 0.163 0.000 0.993 140 G HN 1.785 nan 8.290 nan 0.000 0.642 141 T N -0.918 113.717 114.554 0.136 0.000 2.898 141 T HA 0.647 4.997 4.350 0.001 0.000 0.301 141 T C 0.496 175.209 174.700 0.022 0.000 1.049 141 T CA -0.351 61.823 62.100 0.124 0.000 1.095 141 T CB 1.071 69.982 68.868 0.072 0.000 0.976 141 T HN 0.754 nan 8.240 nan 0.000 0.539 142 L N 1.763 122.951 121.223 -0.058 0.000 2.342 142 L HA 0.534 4.874 4.340 0.001 0.000 0.271 142 L C 1.093 177.915 176.870 -0.080 0.000 1.008 142 L CA -0.820 53.929 54.840 -0.152 0.000 0.818 142 L CB 2.178 44.006 42.059 -0.385 0.000 1.296 142 L HN 0.967 nan 8.230 nan 0.000 0.427 143 T N -1.539 112.977 114.554 -0.062 0.000 3.250 143 T HA 0.054 4.405 4.350 0.001 0.000 0.265 143 T C 0.126 174.808 174.700 -0.031 0.000 0.973 143 T CA 0.612 62.692 62.100 -0.034 0.000 1.040 143 T CB 0.415 69.274 68.868 -0.015 0.000 1.167 143 T HN 0.881 nan 8.240 nan 0.000 0.471 144 D N 0.473 120.855 120.400 -0.029 0.000 2.936 144 D HA 0.084 4.725 4.640 0.001 0.000 0.297 144 D C -0.460 175.833 176.300 -0.012 0.000 1.677 144 D CA -0.253 53.736 54.000 -0.019 0.000 0.821 144 D CB -0.350 40.446 40.800 -0.006 0.000 1.358 144 D HN 0.233 nan 8.370 nan 0.000 0.448 145 Q N 0.972 120.759 119.800 -0.023 0.000 2.474 145 Q HA 0.162 4.503 4.340 0.001 0.000 0.256 145 Q C 0.585 176.584 176.000 -0.002 0.000 1.048 145 Q CA 0.283 56.081 55.803 -0.007 0.000 0.922 145 Q CB 0.795 29.518 28.738 -0.025 0.000 1.288 145 Q HN 0.160 nan 8.270 nan 0.000 0.484 146 S N 1.850 117.566 115.700 0.027 0.000 4.183 146 S HA 0.382 4.853 4.470 0.001 0.000 0.195 146 S C -0.850 173.721 174.600 -0.049 0.000 1.421 146 S CA -0.264 57.945 58.200 0.015 0.000 0.920 146 S CB -1.024 62.230 63.200 0.090 0.000 1.525 146 S HN 0.386 nan 8.310 nan 0.000 0.447 147 L N 2.608 123.805 121.223 -0.044 0.000 2.540 147 L HA 0.608 4.948 4.340 0.001 0.000 0.256 147 L C -0.963 175.896 176.870 -0.019 0.000 1.001 147 L CA -1.042 53.769 54.840 -0.047 0.000 0.843 147 L CB 1.775 43.793 42.059 -0.068 0.000 1.436 147 L HN 0.163 nan 8.230 nan 0.000 0.410 148 I N 1.600 122.192 120.570 0.038 0.000 2.392 148 I HA 0.721 4.892 4.170 0.001 0.000 0.295 148 I C 0.056 176.252 176.117 0.131 0.000 0.985 148 I CA -0.330 61.022 61.300 0.087 0.000 1.221 148 I CB 1.578 39.660 38.000 0.137 0.000 1.366 148 I HN 0.679 nan 8.210 nan 0.000 0.467 149 A N 6.808 129.678 122.820 0.083 0.000 2.422 149 A HA 0.757 5.077 4.320 0.001 0.000 0.302 149 A C -0.515 177.179 177.584 0.184 0.000 1.041 149 A CA -0.765 51.312 52.037 0.066 0.000 0.708 149 A CB 1.708 20.603 19.000 -0.175 0.000 1.257 149 A HN 0.722 nan 8.150 nan 0.000 0.414 150 R N 1.796 122.434 120.500 0.231 0.000 2.387 150 R HA 0.473 4.813 4.340 0.001 0.000 0.314 150 R C -0.282 176.126 176.300 0.181 0.000 0.958 150 R CA -0.619 55.598 56.100 0.195 0.000 0.846 150 R CB 1.044 31.426 30.300 0.137 0.000 1.147 150 R HN 0.820 nan 8.270 nan 0.000 0.447 151 R N 5.157 125.701 120.500 0.073 0.000 2.316 151 R HA 0.121 4.462 4.340 0.001 0.000 0.314 151 R C 0.344 176.485 176.300 -0.265 0.000 1.069 151 R CA 0.035 55.933 56.100 -0.337 0.000 0.959 151 R CB 0.551 30.649 30.300 -0.336 0.000 0.987 151 R HN 0.772 nan 8.270 nan 0.000 0.446 152 I N 1.807 122.172 120.570 -0.342 0.000 2.512 152 I HA 0.018 4.188 4.170 0.001 0.000 0.247 152 I C 1.075 177.027 176.117 -0.275 0.000 1.094 152 I CA 0.674 61.807 61.300 -0.278 0.000 1.427 152 I CB 0.310 38.117 38.000 -0.322 0.000 1.149 152 I HN 0.648 nan 8.210 nan 0.000 0.438 153 T N -1.378 112.985 114.554 -0.318 0.000 2.654 153 T HA 0.208 4.558 4.350 0.001 0.000 0.303 153 T C -1.610 172.938 174.700 -0.252 0.000 1.656 153 T CA -0.645 61.298 62.100 -0.261 0.000 0.971 153 T CB 1.487 70.198 68.868 -0.261 0.000 1.811 153 T HN 0.172 nan 8.240 nan 0.000 0.483 157 F N 0.682 120.627 119.950 -0.008 0.000 2.538 157 F HA 0.639 5.165 4.527 -0.000 0.000 0.325 157 F C -0.296 175.483 175.800 -0.035 0.000 1.066 157 F CA -1.011 56.966 58.000 -0.038 0.000 0.946 157 F CB 2.043 40.986 39.000 -0.095 0.000 1.199 157 F HN 0.127 nan 8.300 nan 0.000 0.473 158 V N 2.451 122.445 119.914 0.134 0.000 2.588 158 V HA 0.822 4.942 4.120 0.001 0.000 0.304 158 V C -0.728 175.400 176.094 0.055 0.000 1.042 158 V CA -0.710 61.642 62.300 0.086 0.000 0.877 158 V CB 1.388 33.239 31.823 0.047 0.000 0.996 158 V HN 0.921 nan 8.190 nan 0.000 0.425 159 A N 6.397 129.262 122.820 0.075 0.000 2.454 159 A HA 0.687 5.008 4.320 0.001 0.000 0.260 159 A C 0.221 177.837 177.584 0.052 0.000 1.106 159 A CA 0.397 52.469 52.037 0.060 0.000 0.780 159 A CB -0.545 18.600 19.000 0.242 0.000 1.044 159 A HN 1.964 nan 8.150 nan 0.000 0.498 160 C N 0.067 119.367 119.300 -0.000 0.000 3.321 160 C HA 0.993 5.453 4.460 0.001 0.000 0.329 160 C C -0.110 174.853 174.990 -0.045 0.000 1.394 160 C CA -0.130 58.887 59.018 -0.002 0.000 1.291 160 C CB 1.020 28.753 27.740 -0.012 0.000 1.606 160 C HN 1.918 nan 8.230 nan 0.000 0.463 161 A N 0.771 123.580 122.820 -0.017 0.000 2.569 161 A HA 0.950 5.270 4.320 0.001 0.000 0.290 161 A C -0.151 177.449 177.584 0.025 0.000 1.136 161 A CA 0.335 52.339 52.037 -0.056 0.000 0.710 161 A CB 0.935 19.916 19.000 -0.031 0.000 1.303 161 A HN 2.483 nan 8.150 nan 0.000 0.413 162 S N -0.152 115.576 115.700 0.045 0.000 2.593 162 S HA 0.257 4.727 4.470 0.001 0.000 0.269 162 S C 1.164 175.848 174.600 0.139 0.000 1.334 162 S CA 0.284 58.531 58.200 0.079 0.000 1.015 162 S CB 0.821 64.066 63.200 0.075 0.000 0.912 162 S HN 0.907 nan 8.310 nan 0.000 0.541 163 R N 0.714 121.270 120.500 0.094 0.000 2.103 163 R HA -0.208 4.132 4.340 0.001 0.000 0.242 163 R C 1.720 178.085 176.300 0.109 0.000 1.142 163 R CA 2.387 58.541 56.100 0.089 0.000 0.960 163 R CB -0.837 29.497 30.300 0.057 0.000 0.858 163 R HN 0.937 nan 8.270 nan 0.000 0.439 164 D N -0.638 119.832 120.400 0.117 0.000 2.117 164 D HA -0.195 4.445 4.640 0.001 0.000 0.198 164 D C 1.780 178.184 176.300 0.174 0.000 0.982 164 D CA 1.048 55.118 54.000 0.117 0.000 0.828 164 D CB -0.211 40.652 40.800 0.106 0.000 0.967 164 D HN 0.274 nan 8.370 nan 0.000 0.464 165 F N 0.978 120.990 119.950 0.102 0.000 2.069 165 F HA -0.089 4.438 4.527 0.001 0.000 0.298 165 F C 1.842 177.789 175.800 0.245 0.000 1.113 165 F CA 1.406 59.513 58.000 0.177 0.000 1.214 165 F CB -0.300 38.738 39.000 0.064 0.000 0.978 165 F HN -0.007 nan 8.300 nan 0.000 0.474 166 L N -0.041 121.314 121.223 0.219 0.000 2.456 166 L HA -0.137 4.203 4.340 0.001 0.000 0.224 166 L C 1.701 178.578 176.870 0.011 0.000 1.148 166 L CA 1.082 55.987 54.840 0.108 0.000 0.825 166 L CB -0.639 41.519 42.059 0.165 0.000 0.937 166 L HN 0.302 nan 8.230 nan 0.000 0.450 167 E N -0.190 120.012 120.200 0.004 0.000 2.474 167 E HA 0.005 4.355 4.350 0.001 0.000 0.194 167 E C 1.337 177.878 176.600 -0.099 0.000 1.041 167 E CA 0.054 56.437 56.400 -0.028 0.000 0.874 167 E CB 0.393 30.093 29.700 0.000 0.000 0.914 167 E HN 0.477 nan 8.360 nan 0.000 0.498 168 R N -0.071 120.323 120.500 -0.176 0.000 2.437 168 R HA 0.229 4.569 4.340 0.001 0.000 0.257 168 R C -0.255 175.581 176.300 -0.774 0.000 0.927 168 R CA 0.066 55.929 56.100 -0.394 0.000 1.078 168 R CB 0.471 30.531 30.300 -0.400 0.000 1.161 168 R HN 0.092 nan 8.270 nan 0.000 0.529 169 H N -0.416 118.443 119.070 -0.352 0.000 2.961 169 H HA 0.330 4.886 4.556 0.001 0.000 0.371 169 H C -2.658 172.548 175.328 -0.202 0.000 1.190 169 H CA -2.082 53.745 56.048 -0.369 0.000 1.138 169 H CB 1.511 30.812 29.762 -0.770 0.000 1.816 169 H HN -0.163 nan 8.280 nan 0.000 0.551 170 P HA 0.051 nan 4.420 nan 0.000 0.271 170 P C -0.550 176.783 177.300 0.055 0.000 1.218 170 P CA -0.417 62.690 63.100 0.012 0.000 0.780 170 P CB 0.627 32.331 31.700 0.007 0.000 0.901 171 V N 5.174 125.121 119.914 0.055 0.000 2.508 171 V HA 0.137 4.258 4.120 0.001 0.000 0.281 171 V C -1.856 174.279 176.094 0.068 0.000 1.041 171 V CA -1.283 61.065 62.300 0.080 0.000 1.016 171 V CB 0.116 31.979 31.823 0.067 0.000 0.984 171 V HN 0.591 nan 8.190 nan 0.000 0.478 172 P HA 0.110 nan 4.420 nan 0.000 0.265 172 P C 0.138 177.451 177.300 0.021 0.000 1.193 172 P CA 0.003 63.123 63.100 0.033 0.000 0.765 172 P CB 0.502 32.208 31.700 0.010 0.000 0.823 173 Q N 0.544 120.360 119.800 0.027 0.000 2.317 173 Q HA 0.086 4.426 4.340 0.001 0.000 0.220 173 Q C 0.154 176.217 176.000 0.106 0.000 0.873 173 Q CA 0.832 56.677 55.803 0.070 0.000 0.936 173 Q CB 0.584 29.370 28.738 0.080 0.000 1.105 173 Q HN 0.634 nan 8.270 nan 0.000 0.520 174 H N -0.798 118.191 119.070 -0.136 0.000 3.079 174 H HA 0.160 4.717 4.556 0.001 0.000 0.356 174 H C -2.356 172.658 175.328 -0.522 0.000 1.221 174 H CA -1.460 54.410 56.048 -0.296 0.000 1.185 174 H CB 2.571 32.259 29.762 -0.123 0.000 1.882 174 H HN -0.319 nan 8.280 nan 0.000 0.543 175 P HA -0.134 nan 4.420 nan 0.000 0.217 175 P C 1.330 178.454 177.300 -0.293 0.000 1.148 175 P CA 1.530 64.062 63.100 -0.946 0.000 0.834 175 P CB 0.264 31.223 31.700 -1.235 0.000 0.783 176 S N -0.843 114.897 115.700 0.067 0.000 2.442 176 S HA -0.159 4.311 4.470 0.001 0.000 0.236 176 S C 1.450 176.054 174.600 0.006 0.000 1.007 176 S CA 1.166 59.412 58.200 0.077 0.000 0.965 176 S CB -0.987 62.262 63.200 0.081 0.000 0.773 176 S HN 0.250 nan 8.310 nan 0.000 0.504 177 D N 1.441 121.838 120.400 -0.005 0.000 2.263 177 D HA -0.034 4.607 4.640 0.001 0.000 0.208 177 D C 1.532 177.828 176.300 -0.008 0.000 0.971 177 D CA 0.681 54.673 54.000 -0.013 0.000 0.867 177 D CB -0.167 40.628 40.800 -0.008 0.000 0.929 177 D HN 0.390 nan 8.370 nan 0.000 0.492 178 L N 0.435 121.650 121.223 -0.013 0.000 2.478 178 L HA -0.018 4.323 4.340 0.001 0.000 0.223 178 L C 2.097 178.975 176.870 0.015 0.000 1.140 178 L CA 0.511 55.368 54.840 0.028 0.000 0.842 178 L CB -0.186 41.916 42.059 0.072 0.000 0.953 178 L HN -0.054 nan 8.230 nan 0.000 0.452 179 E N 0.662 120.858 120.200 -0.005 0.000 2.107 179 E HA -0.157 4.193 4.350 0.001 0.000 0.191 179 E C 1.526 178.119 176.600 -0.011 0.000 0.982 179 E CA 1.102 57.496 56.400 -0.010 0.000 0.809 179 E CB 0.268 29.960 29.700 -0.014 0.000 0.756 179 E HN 0.547 nan 8.360 nan 0.000 0.459 180 K N -1.361 119.024 120.400 -0.025 0.000 2.826 180 K HA 0.131 4.452 4.320 0.001 0.000 0.195 180 K C 1.605 178.151 176.600 -0.090 0.000 1.516 180 K CA -0.101 56.157 56.287 -0.049 0.000 1.213 180 K CB -0.110 32.364 32.500 -0.044 0.000 1.762 180 K HN -0.132 nan 8.250 nan 0.000 0.583 181 N N 0.703 119.364 118.700 -0.065 0.000 2.396 181 N HA -0.049 4.691 4.740 0.001 0.000 0.180 181 N C -0.641 174.826 175.510 -0.071 0.000 1.028 181 N CA 0.679 53.686 53.050 -0.071 0.000 0.893 181 N CB 0.388 38.853 38.487 -0.037 0.000 0.967 181 N HN 0.113 nan 8.380 nan 0.000 0.440 182 C N 1.473 120.753 119.300 -0.033 0.000 2.442 182 C HA 0.365 4.825 4.460 0.001 0.000 0.335 182 C C -0.863 174.201 174.990 0.123 0.000 1.134 182 C CA -1.033 58.021 59.018 0.060 0.000 1.344 182 C CB -1.002 26.811 27.740 0.123 0.000 1.956 182 C HN 0.207 nan 8.230 nan 0.000 0.438 183 Y N 4.320 124.720 120.300 0.167 0.000 2.712 183 Y HA 0.315 4.865 4.550 0.001 0.000 0.333 183 Y C 0.990 176.882 175.900 -0.013 0.000 1.225 183 Y CA 0.664 58.817 58.100 0.088 0.000 1.499 183 Y CB 0.470 38.993 38.460 0.107 0.000 1.288 183 Y HN 0.648 nan 8.280 nan 0.000 0.575 184 V N 1.400 121.443 119.914 0.216 0.000 3.093 184 V HA 0.718 4.838 4.120 0.001 0.000 0.320 184 V C -0.408 175.734 176.094 0.081 0.000 1.093 184 V CA -1.221 61.152 62.300 0.122 0.000 1.016 184 V CB 1.565 33.460 31.823 0.121 0.000 1.096 184 V HN 0.353 nan 8.190 nan 0.000 0.452 185 V N 2.067 122.005 119.914 0.040 0.000 2.432 185 V HA 0.604 4.724 4.120 0.001 0.000 0.275 185 V C 1.162 177.365 176.094 0.181 0.000 1.043 185 V CA 0.507 62.825 62.300 0.030 0.000 0.925 185 V CB 0.696 32.434 31.823 -0.140 0.000 0.985 185 V HN 1.262 nan 8.190 nan 0.000 0.466 186 G N 3.195 111.974 108.800 -0.034 0.000 2.503 186 G HA2 0.363 4.323 3.960 0.001 0.000 0.257 186 G HA3 0.363 4.323 3.960 0.001 0.000 0.257 186 G C -1.312 173.668 174.900 0.132 0.000 1.214 186 G CA -0.070 44.931 45.100 -0.165 0.000 0.839 186 G HN 0.651 nan 8.290 nan 0.000 0.559 187 Y N 1.616 121.907 120.300 -0.015 0.000 2.391 187 Y HA 0.614 5.165 4.550 0.001 0.000 0.341 187 Y C -0.936 174.944 175.900 -0.032 0.000 0.965 187 Y CA -1.728 56.296 58.100 -0.125 0.000 1.067 187 Y CB 1.530 39.731 38.460 -0.430 0.000 1.199 187 Y HN 0.604 nan 8.280 nan 0.000 0.450 188 F N 4.926 124.426 119.950 -0.750 0.000 2.551 188 F HA 0.736 5.263 4.527 0.001 0.000 0.316 188 F C -1.787 173.637 175.800 -0.627 0.000 1.089 188 F CA -1.526 56.177 58.000 -0.495 0.000 0.915 188 F CB 0.960 39.783 39.000 -0.295 0.000 1.186 188 F HN 0.268 nan 8.300 nan 0.000 0.456 189 L N 3.864 124.960 121.223 -0.212 0.000 2.410 189 L HA 0.333 4.673 4.340 0.001 0.000 0.273 189 L C -2.170 174.608 176.870 -0.152 0.000 1.152 189 L CA -1.733 52.999 54.840 -0.181 0.000 0.855 189 L CB 0.111 42.168 42.059 -0.003 0.000 1.129 189 L HN 0.429 nan 8.230 nan 0.000 0.463 190 P HA 0.008 nan 4.420 nan 0.000 0.266 190 P C -0.145 177.147 177.300 -0.014 0.000 1.195 190 P CA -0.046 62.984 63.100 -0.117 0.000 0.768 190 P CB 0.449 32.077 31.700 -0.120 0.000 0.838 191 K N -0.215 120.202 120.400 0.028 0.000 3.500 191 K HA -0.135 4.185 4.320 0.001 0.000 0.313 191 K C 0.746 177.367 176.600 0.035 0.000 1.338 191 K CA 1.539 57.844 56.287 0.030 0.000 0.963 191 K CB -2.463 30.046 32.500 0.016 0.000 1.267 191 K HN 0.509 nan 8.250 nan 0.000 0.448 192 T N -1.791 112.795 114.554 0.053 0.000 3.028 192 T HA 0.239 4.590 4.350 0.001 0.000 0.250 192 T C 1.081 175.817 174.700 0.060 0.000 0.979 192 T CA 0.899 63.028 62.100 0.049 0.000 1.004 192 T CB 0.788 69.683 68.868 0.045 0.000 1.120 192 T HN 0.434 nan 8.240 nan 0.000 0.482 193 G N 1.804 110.685 108.800 0.134 0.000 2.166 193 G HA2 -0.246 3.714 3.960 0.001 0.000 0.260 193 G HA3 -0.246 3.714 3.960 0.001 0.000 0.260 193 G C 0.010 174.899 174.900 -0.019 0.000 0.986 193 G CA 0.606 45.755 45.100 0.082 0.000 0.683 193 G HN 0.567 nan 8.290 nan 0.000 0.527 194 Q N 0.072 119.903 119.800 0.052 0.000 2.312 194 Q HA 0.643 4.983 4.340 0.001 0.000 0.263 194 Q C 0.451 176.486 176.000 0.058 0.000 0.995 194 Q CA -0.589 55.228 55.803 0.024 0.000 0.853 194 Q CB 1.048 29.798 28.738 0.020 0.000 1.300 194 Q HN 0.511 nan 8.270 nan 0.000 0.448 198 F N 0.936 120.712 119.950 -0.290 0.000 2.410 198 F HA 0.306 4.833 4.527 0.001 0.000 0.348 198 F C 0.848 176.337 175.800 -0.518 0.000 1.106 198 F CA -0.503 57.269 58.000 -0.380 0.000 1.163 198 F CB 0.962 39.850 39.000 -0.187 0.000 1.129 198 F HN 0.091 nan 8.300 nan 0.000 0.516 199 H N 4.507 123.456 119.070 -0.202 0.000 2.476 199 H HA 0.352 4.909 4.556 0.002 0.000 0.328 199 H C -0.966 174.179 175.328 -0.306 0.000 1.073 199 H CA -0.478 55.486 56.048 -0.141 0.000 1.229 199 H CB 1.496 31.204 29.762 -0.089 0.000 1.432 199 H HN 0.478 nan 8.280 nan 0.000 0.477 200 F N 1.524 121.576 119.950 0.171 0.000 2.546 200 F HA 0.479 5.007 4.527 0.001 0.000 0.320 200 F C 0.487 176.499 175.800 0.354 0.000 1.076 200 F CA -0.821 57.305 58.000 0.210 0.000 0.928 200 F CB 2.260 41.299 39.000 0.066 0.000 1.189 200 F HN 0.243 nan 8.300 nan 0.000 0.465 201 R N 2.240 123.087 120.500 0.579 0.000 2.686 201 R HA 0.639 4.980 4.340 0.001 0.000 0.283 201 R C -1.536 174.869 176.300 0.175 0.000 0.978 201 R CA -0.880 55.446 56.100 0.377 0.000 0.897 201 R CB 2.088 32.501 30.300 0.188 0.000 1.192 201 R HN 0.871 nan 8.270 nan 0.000 0.457 202 R N 3.112 123.530 120.500 -0.136 0.000 2.518 202 R HA 0.333 4.674 4.340 0.001 0.000 0.296 202 R C 0.054 176.199 176.300 -0.257 0.000 1.080 202 R CA 0.516 56.346 56.100 -0.450 0.000 0.922 202 R CB 1.333 30.877 30.300 -1.261 0.000 1.184 202 R HN 0.919 nan 8.270 nan 0.000 0.445 203 G N 3.687 112.395 108.800 -0.153 0.000 2.596 203 G HA2 -0.410 3.550 3.960 0.001 0.000 0.304 203 G HA3 -0.410 3.550 3.960 0.001 0.000 0.304 203 G C 0.305 175.180 174.900 -0.041 0.000 1.189 203 G CA 0.471 45.518 45.100 -0.089 0.000 0.986 203 G HN 0.639 nan 8.290 nan 0.000 0.548 204 N N 2.444 121.130 118.700 -0.024 0.000 2.280 204 N HA 0.118 4.858 4.740 0.001 0.000 0.192 204 N C 0.353 175.889 175.510 0.044 0.000 1.109 204 N CA 0.552 53.609 53.050 0.012 0.000 0.855 204 N CB 0.325 38.820 38.487 0.013 0.000 0.974 204 N HN 0.715 nan 8.380 nan 0.000 0.482 205 E N 1.324 121.549 120.200 0.043 0.000 2.316 205 E HA 0.138 4.488 4.350 0.001 0.000 0.275 205 E C -0.327 176.405 176.600 0.220 0.000 1.029 205 E CA 0.343 56.823 56.400 0.133 0.000 0.871 205 E CB 0.850 30.640 29.700 0.151 0.000 1.022 205 E HN 0.123 nan 8.360 nan 0.000 0.418 206 E N 2.863 123.209 120.200 0.243 0.000 2.246 206 E HA 0.472 4.823 4.350 0.001 0.000 0.266 206 E C -0.844 175.921 176.600 0.275 0.000 0.880 206 E CA -0.551 56.010 56.400 0.267 0.000 0.762 206 E CB 2.476 32.278 29.700 0.170 0.000 1.180 206 E HN 0.385 nan 8.360 nan 0.000 0.416 207 I N 1.569 122.324 120.570 0.308 0.000 2.686 207 I HA 0.285 4.456 4.170 0.001 0.000 0.295 207 I C -1.202 175.058 176.117 0.238 0.000 1.114 207 I CA -0.607 60.823 61.300 0.217 0.000 1.038 207 I CB 1.996 40.051 38.000 0.090 0.000 1.238 207 I HN 0.556 nan 8.210 nan 0.000 0.420 208 E N 7.065 127.371 120.200 0.177 0.000 2.171 208 E HA 0.574 4.924 4.350 0.001 0.000 0.271 208 E C -2.105 174.499 176.600 0.007 0.000 0.916 208 E CA -0.615 55.819 56.400 0.057 0.000 0.774 208 E CB 2.469 32.225 29.700 0.094 0.000 1.128 208 E HN 0.455 nan 8.360 nan 0.000 0.403 209 V N 3.100 122.996 119.914 -0.030 0.000 2.760 209 V HA 0.481 4.601 4.120 0.001 0.000 0.309 209 V C -1.464 174.548 176.094 -0.137 0.000 1.077 209 V CA -0.394 61.890 62.300 -0.027 0.000 0.910 209 V CB 2.357 34.204 31.823 0.040 0.000 1.008 209 V HN 0.707 nan 8.190 nan 0.000 0.424 210 S N 5.161 120.785 115.700 -0.127 0.000 2.520 210 S HA 0.711 5.181 4.470 0.001 0.000 0.324 210 S C 0.268 174.798 174.600 -0.118 0.000 1.069 210 S CA -0.003 58.094 58.200 -0.172 0.000 1.121 210 S CB 1.227 64.373 63.200 -0.089 0.000 0.971 210 S HN 1.261 nan 8.310 nan 0.000 0.463 211 G N 2.194 110.889 108.800 -0.176 0.000 2.504 211 G HA2 0.403 4.364 3.960 0.001 0.000 0.288 211 G HA3 0.403 4.364 3.960 0.001 0.000 0.288 211 G C -0.232 174.714 174.900 0.078 0.000 1.182 211 G CA -0.807 44.265 45.100 -0.047 0.000 0.894 211 G HN 0.534 nan 8.290 nan 0.000 0.521 212 R N -0.440 120.125 120.500 0.107 0.000 2.490 212 R HA 0.281 4.621 4.340 0.001 0.000 0.280 212 R C -0.923 175.565 176.300 0.314 0.000 1.077 212 R CA 0.039 56.222 56.100 0.138 0.000 1.065 212 R CB 0.918 31.295 30.300 0.128 0.000 1.003 212 R HN 0.679 nan 8.270 nan 0.000 0.470 213 Y N -2.147 118.224 120.300 0.118 0.000 2.576 213 Y HA 0.484 5.034 4.550 0.001 0.000 0.346 213 Y C -0.247 175.475 175.900 -0.297 0.000 1.018 213 Y CA -1.158 56.907 58.100 -0.057 0.000 1.050 213 Y CB 0.963 39.402 38.460 -0.035 0.000 1.280 213 Y HN 0.315 nan 8.280 nan 0.000 0.474 217 A N 0.426 123.290 122.820 0.072 0.000 2.566 217 A HA 0.789 5.109 4.320 0.001 0.000 0.292 217 A C -0.500 176.620 177.584 -0.773 0.000 1.112 217 A CA -0.010 51.957 52.037 -0.116 0.000 0.707 217 A CB 1.130 20.141 19.000 0.018 0.000 1.302 217 A HN 1.824 nan 8.150 nan 0.000 0.409 218 N N 0.695 118.791 118.700 -1.007 0.000 2.416 218 N HA 0.193 4.933 4.740 0.001 0.000 0.267 218 N C -0.645 174.513 175.510 -0.587 0.000 1.294 218 N CA -0.112 52.149 53.050 -1.315 0.000 0.891 218 N CB 1.071 38.630 38.487 -1.546 0.000 1.238 218 N HN 0.568 nan 8.380 nan 0.000 0.508 219 E N 0.283 120.350 120.200 -0.222 0.000 2.311 219 E HA 0.129 4.479 4.350 0.001 0.000 0.281 219 E C -0.127 176.547 176.600 0.125 0.000 0.905 219 E CA -0.108 56.285 56.400 -0.012 0.000 0.778 219 E CB 1.765 31.428 29.700 -0.062 0.000 1.240 219 E HN 0.112 nan 8.360 nan 0.000 0.410 220 S N 1.644 117.398 115.700 0.090 0.000 2.453 220 S HA -0.145 4.325 4.470 0.001 0.000 0.231 220 S C 1.636 176.281 174.600 0.075 0.000 1.005 220 S CA 1.717 59.944 58.200 0.045 0.000 0.949 220 S CB -0.409 62.708 63.200 -0.139 0.000 0.774 220 S HN 0.590 nan 8.310 nan 0.000 0.510 221 T N 0.391 114.956 114.554 0.019 0.000 2.904 221 T HA -0.096 4.255 4.350 0.001 0.000 0.267 221 T C 2.055 176.772 174.700 0.028 0.000 1.059 221 T CA 1.593 63.693 62.100 0.001 0.000 1.137 221 T CB -1.322 67.535 68.868 -0.018 0.000 0.879 221 T HN 0.649 nan 8.240 nan 0.000 0.467 222 T N -1.108 113.477 114.554 0.052 0.000 2.857 222 T HA -0.073 4.278 4.350 0.001 0.000 0.266 222 T C 1.766 176.524 174.700 0.097 0.000 1.048 222 T CA 0.869 63.000 62.100 0.052 0.000 1.139 222 T CB -0.984 67.904 68.868 0.033 0.000 0.874 222 T HN 0.391 nan 8.240 nan 0.000 0.455 223 Y N 1.940 122.243 120.300 0.005 0.000 2.128 223 Y HA -0.051 4.500 4.550 0.001 0.000 0.284 223 Y C 2.195 178.083 175.900 -0.020 0.000 1.154 223 Y CA 1.305 59.419 58.100 0.024 0.000 1.149 223 Y CB -0.722 37.786 38.460 0.082 0.000 0.976 223 Y HN 0.220 nan 8.280 nan 0.000 0.505 224 L N 0.543 121.774 121.223 0.013 0.000 2.056 224 L HA -0.046 4.294 4.340 0.001 0.000 0.207 224 L C 2.489 179.298 176.870 -0.103 0.000 1.078 224 L CA 2.075 56.847 54.840 -0.114 0.000 0.749 224 L CB -1.454 40.558 42.059 -0.078 0.000 0.901 224 L HN 0.279 nan 8.230 nan 0.000 0.433 225 A N -0.395 122.395 122.820 -0.051 0.000 1.908 225 A HA -0.191 4.130 4.320 0.001 0.000 0.218 225 A C 2.470 180.023 177.584 -0.052 0.000 1.181 225 A CA 2.089 54.101 52.037 -0.042 0.000 0.627 225 A CB -1.237 17.753 19.000 -0.017 0.000 0.818 225 A HN 0.578 nan 8.150 nan 0.000 0.445 226 A N -0.218 122.566 122.820 -0.060 0.000 1.908 226 A HA 0.118 4.438 4.320 0.001 0.000 0.218 226 A C 2.532 180.044 177.584 -0.119 0.000 1.181 226 A CA 2.302 54.296 52.037 -0.071 0.000 0.627 226 A CB -1.081 17.882 19.000 -0.062 0.000 0.818 226 A HN 1.128 nan 8.150 nan 0.000 0.445 227 A N -0.230 122.474 122.820 -0.193 0.000 1.902 227 A HA -0.175 4.145 4.320 0.001 0.000 0.217 227 A C 2.224 179.734 177.584 -0.123 0.000 1.181 227 A CA 1.545 53.453 52.037 -0.215 0.000 0.623 227 A CB -0.489 18.336 19.000 -0.290 0.000 0.818 227 A HN 0.554 nan 8.150 nan 0.000 0.443 228 R N -0.564 119.879 120.500 -0.094 0.000 2.152 228 R HA -0.053 4.288 4.340 0.001 0.000 0.232 228 R C 2.097 178.386 176.300 -0.017 0.000 1.117 228 R CA 1.024 57.094 56.100 -0.049 0.000 0.981 228 R CB -0.377 29.895 30.300 -0.046 0.000 0.870 228 R HN 0.498 nan 8.270 nan 0.000 0.451 229 A N 0.163 122.972 122.820 -0.019 0.000 2.235 229 A HA 0.177 4.497 4.320 0.001 0.000 0.208 229 A C 1.313 178.922 177.584 0.041 0.000 1.172 229 A CA 0.803 52.846 52.037 0.010 0.000 0.786 229 A CB -0.062 18.941 19.000 0.004 0.000 0.804 229 A HN 0.441 nan 8.150 nan 0.000 0.479 230 G N -1.272 107.552 108.800 0.039 0.000 2.142 230 G HA2 -0.202 3.759 3.960 0.001 0.000 0.225 230 G HA3 -0.202 3.759 3.960 0.001 0.000 0.225 230 G C 0.468 175.458 174.900 0.151 0.000 1.015 230 G CA 0.313 45.493 45.100 0.132 0.000 0.716 230 G HN 0.455 nan 8.290 nan 0.000 0.508 231 L N -0.277 120.937 121.223 -0.015 0.000 2.592 231 L HA 0.532 4.872 4.340 0.001 0.000 0.227 231 L C 1.494 178.231 176.870 -0.221 0.000 1.127 231 L CA 0.772 55.589 54.840 -0.038 0.000 0.884 231 L CB 0.127 42.155 42.059 -0.052 0.000 1.065 231 L HN 0.844 nan 8.230 nan 0.000 0.457 232 G N -1.026 107.434 108.800 -0.567 0.000 2.359 232 G HA2 0.145 4.106 3.960 0.001 0.000 0.293 232 G HA3 0.145 4.106 3.960 0.001 0.000 0.293 232 G C -1.462 172.964 174.900 -0.791 0.000 1.300 232 G CA -0.868 43.633 45.100 -0.998 0.000 0.888 232 G HN -0.331 nan 8.290 nan 0.000 0.541 233 V N 0.944 120.526 119.914 -0.553 0.000 2.614 233 V HA 0.566 4.686 4.120 0.001 0.000 0.291 233 V C 0.863 176.928 176.094 -0.049 0.000 1.049 233 V CA 0.310 62.481 62.300 -0.215 0.000 1.038 233 V CB 0.648 32.473 31.823 0.002 0.000 0.980 233 V HN 0.866 nan 8.190 nan 0.000 0.481 234 I N 1.686 122.181 120.570 -0.126 0.000 3.042 234 I HA 0.594 4.764 4.170 0.001 0.000 0.310 234 I C -0.579 175.373 176.117 -0.275 0.000 1.117 234 I CA -1.081 60.110 61.300 -0.181 0.000 1.003 234 I CB 2.223 39.889 38.000 -0.557 0.000 1.228 234 I HN 0.406 nan 8.210 nan 0.000 0.443 235 Q N 2.747 122.268 119.800 -0.465 0.000 2.406 235 Q HA 0.588 4.929 4.340 0.001 0.000 0.242 235 Q C -0.544 175.494 176.000 0.063 0.000 1.036 235 Q CA -0.624 54.956 55.803 -0.372 0.000 0.904 235 Q CB 1.600 29.866 28.738 -0.788 0.000 1.244 235 Q HN 0.773 nan 8.270 nan 0.000 0.478 236 A N 4.785 127.655 122.820 0.083 0.000 2.290 236 A HA 0.576 4.896 4.320 0.001 0.000 0.310 236 A C -2.399 175.207 177.584 0.038 0.000 1.202 236 A CA -1.755 50.325 52.037 0.071 0.000 0.837 236 A CB 0.443 19.409 19.000 -0.056 0.000 1.139 236 A HN 0.399 nan 8.150 nan 0.000 0.509 237 P HA 0.025 nan 4.420 nan 0.000 0.267 237 P C 0.949 178.096 177.300 -0.255 0.000 1.205 237 P CA -0.260 62.576 63.100 -0.440 0.000 0.765 237 P CB 0.568 32.087 31.700 -0.302 0.000 0.828 238 L N 5.900 127.023 121.223 -0.167 0.000 2.079 238 L HA -0.054 4.287 4.340 0.001 0.000 0.210 238 L C 0.991 177.831 176.870 -0.050 0.000 1.081 238 L CA 1.324 56.119 54.840 -0.074 0.000 0.752 238 L CB -1.224 40.817 42.059 -0.029 0.000 0.896 238 L HN 0.354 nan 8.230 nan 0.000 0.433 242 R N 1.310 121.771 120.500 -0.064 0.000 2.094 242 R HA -0.214 4.127 4.340 0.001 0.000 0.239 242 R C 2.104 178.391 176.300 -0.021 0.000 1.137 242 R CA 2.584 58.668 56.100 -0.027 0.000 0.943 242 R CB -0.210 30.087 30.300 -0.006 0.000 0.850 242 R HN 0.850 nan 8.270 nan 0.000 0.433 243 E N 0.832 121.017 120.200 -0.025 0.000 2.077 243 E HA -0.208 4.142 4.350 0.001 0.000 0.193 243 E C 1.159 177.749 176.600 -0.017 0.000 0.989 243 E CA 1.962 58.352 56.400 -0.016 0.000 0.800 243 E CB 0.035 29.726 29.700 -0.016 0.000 0.746 243 E HN 0.308 nan 8.360 nan 0.000 0.452 244 D N 0.636 121.019 120.400 -0.028 0.000 2.104 244 D HA -0.177 4.464 4.640 0.001 0.000 0.194 244 D C 2.037 178.329 176.300 -0.013 0.000 0.994 244 D CA 1.181 55.167 54.000 -0.023 0.000 0.830 244 D CB -0.160 40.617 40.800 -0.038 0.000 0.959 244 D HN 0.215 nan 8.370 nan 0.000 0.452 245 L N 0.254 121.468 121.223 -0.015 0.000 2.046 245 L HA -0.147 4.193 4.340 0.001 0.000 0.208 245 L C 2.576 179.447 176.870 0.002 0.000 1.077 245 L CA 1.021 55.858 54.840 -0.004 0.000 0.747 245 L CB -0.395 41.661 42.059 -0.005 0.000 0.896 245 L HN 0.037 nan 8.230 nan 0.000 0.432 246 R N 0.664 121.163 120.500 -0.001 0.000 2.073 246 R HA -0.157 4.184 4.340 0.001 0.000 0.234 246 R C 1.690 177.992 176.300 0.004 0.000 1.134 246 R CA 1.819 57.921 56.100 0.002 0.000 0.952 246 R CB -0.132 30.169 30.300 0.001 0.000 0.850 246 R HN 0.434 nan 8.270 nan 0.000 0.433 247 N N -0.295 118.407 118.700 0.003 0.000 2.467 247 N HA 0.006 4.746 4.740 0.001 0.000 0.184 247 N C 0.962 176.477 175.510 0.008 0.000 1.106 247 N CA 1.082 54.135 53.050 0.005 0.000 0.892 247 N CB 0.432 38.921 38.487 0.003 0.000 0.969 247 N HN 0.519 nan 8.380 nan 0.000 0.454 248 G N 0.918 109.724 108.800 0.009 0.000 2.155 248 G HA2 -0.331 3.629 3.960 0.001 0.000 0.257 248 G HA3 -0.331 3.629 3.960 0.001 0.000 0.257 248 G C 0.521 175.432 174.900 0.018 0.000 0.983 248 G CA 1.107 46.216 45.100 0.015 0.000 0.676 248 G HN 0.550 nan 8.290 nan 0.000 0.528 252 P HA 0.426 nan 4.420 nan 0.000 0.272 252 P C -0.756 176.588 177.300 0.074 0.000 1.223 252 P CA -0.007 63.127 63.100 0.058 0.000 0.784 252 P CB 0.902 32.637 31.700 0.057 0.000 0.923 253 V N -0.470 119.497 119.914 0.087 0.000 3.102 253 V HA 0.497 4.617 4.120 0.001 0.000 0.312 253 V C -0.023 176.132 176.094 0.102 0.000 1.135 253 V CA -1.394 60.960 62.300 0.090 0.000 1.022 253 V CB 1.248 33.125 31.823 0.089 0.000 1.056 253 V HN 0.442 nan 8.190 nan 0.000 0.436 254 L N 0.551 121.825 121.223 0.085 0.000 3.677 254 L HA -0.123 4.218 4.340 0.001 0.000 0.464 254 L C -1.096 175.901 176.870 0.211 0.000 1.278 254 L CA 0.378 55.289 54.840 0.119 0.000 0.806 254 L CB -1.225 40.790 42.059 -0.074 0.000 1.610 254 L HN 0.693 nan 8.230 nan 0.000 0.867 255 P HA -0.179 nan 4.420 nan 0.000 0.218 255 P C 0.905 178.273 177.300 0.114 0.000 1.148 255 P CA 1.877 65.052 63.100 0.125 0.000 0.822 255 P CB 0.028 31.779 31.700 0.085 0.000 0.784 256 D N -2.366 118.096 120.400 0.104 0.000 2.325 256 D HA -0.036 4.605 4.640 0.001 0.000 0.225 256 D C -0.366 175.835 176.300 -0.165 0.000 1.096 256 D CA -0.434 53.546 54.000 -0.033 0.000 0.844 256 D CB -0.731 40.009 40.800 -0.100 0.000 0.925 256 D HN 0.157 nan 8.370 nan 0.000 0.513 257 W N 1.293 122.616 121.300 0.038 0.000 2.529 257 W HA 0.418 5.078 4.660 0.000 0.000 0.321 257 W C 0.025 176.651 176.519 0.179 0.000 1.047 257 W CA -0.814 56.584 57.345 0.089 0.000 1.216 257 W CB 1.393 30.863 29.460 0.016 0.000 1.357 257 W HN -0.280 nan 8.180 nan 0.000 0.489 258 Q N 2.241 122.257 119.800 0.361 0.000 2.241 258 Q HA 0.455 4.796 4.340 0.001 0.000 0.254 258 Q C -0.508 175.633 176.000 0.235 0.000 0.917 258 Q CA -0.913 55.037 55.803 0.245 0.000 0.919 258 Q CB 2.124 30.942 28.738 0.134 0.000 1.237 258 Q HN 0.273 nan 8.270 nan 0.000 0.434 259 V N 2.001 121.983 119.914 0.113 0.000 2.465 259 V HA 0.125 4.246 4.120 0.001 0.000 0.279 259 V C 0.348 176.445 176.094 0.005 0.000 1.045 259 V CA -0.676 61.580 62.300 -0.073 0.000 0.938 259 V CB 1.356 33.059 31.823 -0.200 0.000 0.986 259 V HN 0.656 nan 8.190 nan 0.000 0.467 260 E N 6.032 126.211 120.200 -0.035 0.000 2.414 260 E HA 0.235 4.585 4.350 0.001 0.000 0.263 260 E C -2.147 174.509 176.600 0.094 0.000 1.000 260 E CA -0.873 55.538 56.400 0.019 0.000 0.914 260 E CB 0.514 30.206 29.700 -0.014 0.000 0.948 260 E HN 0.500 nan 8.360 nan 0.000 0.444 264 I N 1.804 122.199 120.570 -0.291 0.000 2.378 264 I HA 0.401 4.572 4.170 0.001 0.000 0.291 264 I C -0.559 175.308 176.117 -0.416 0.000 0.992 264 I CA -1.037 60.106 61.300 -0.261 0.000 1.154 264 I CB 0.745 38.531 38.000 -0.356 0.000 1.315 264 I HN 0.391 nan 8.210 nan 0.000 0.448 265 Y N 4.956 125.180 120.300 -0.127 0.000 2.509 265 Y HA 0.504 5.053 4.550 -0.003 0.000 0.341 265 Y C -0.097 175.694 175.900 -0.182 0.000 1.038 265 Y CA -1.025 56.997 58.100 -0.131 0.000 1.089 265 Y CB 2.039 40.448 38.460 -0.086 0.000 1.241 265 Y HN 0.362 nan 8.280 nan 0.000 0.468 266 L N 4.643 125.839 121.223 -0.046 0.000 2.264 266 L HA 0.647 4.988 4.340 0.001 0.000 0.289 266 L C -0.649 176.035 176.870 -0.310 0.000 1.044 266 L CA -0.677 54.035 54.840 -0.213 0.000 0.807 266 L CB 0.422 42.329 42.059 -0.254 0.000 1.192 266 L HN 0.442 nan 8.230 nan 0.000 0.425 267 V N 2.843 122.529 119.914 -0.380 0.000 2.815 267 V HA 0.702 4.822 4.120 0.001 0.000 0.314 267 V C -1.188 174.603 176.094 -0.504 0.000 1.064 267 V CA -0.682 61.414 62.300 -0.339 0.000 0.952 267 V CB 1.633 33.369 31.823 -0.146 0.000 1.020 267 V HN 0.652 nan 8.190 nan 0.000 0.439 268 Y N 1.312 121.594 120.300 -0.031 0.000 2.553 268 Y HA 0.721 5.270 4.550 -0.001 0.000 0.347 268 Y C -2.665 173.191 175.900 -0.073 0.000 1.019 268 Y CA -2.755 55.322 58.100 -0.039 0.000 1.032 268 Y CB 2.175 40.617 38.460 -0.031 0.000 1.284 268 Y HN 0.457 nan 8.280 nan 0.000 0.466 269 P HA 0.112 nan 4.420 nan 0.000 0.269 269 P C -2.612 174.687 177.300 -0.002 0.000 1.209 269 P CA -1.032 62.043 63.100 -0.041 0.000 0.776 269 P CB 0.101 31.762 31.700 -0.065 0.000 0.876 270 P HA 0.133 nan 4.420 nan 0.000 0.275 270 P C -0.396 176.895 177.300 -0.014 0.000 1.228 270 P CA -0.119 62.971 63.100 -0.016 0.000 0.786 270 P CB -0.072 31.617 31.700 -0.019 0.000 0.927 271 N N -1.456 117.236 118.700 -0.014 0.000 2.710 271 N HA -0.270 4.470 4.740 0.001 0.000 0.249 271 N C -0.045 175.472 175.510 0.011 0.000 1.059 271 N CA 0.391 53.440 53.050 -0.003 0.000 0.720 271 N CB -1.026 37.463 38.487 0.004 0.000 0.983 271 N HN 0.368 nan 8.380 nan 0.000 0.544 272 R N 0.826 121.330 120.500 0.007 0.000 2.474 272 R HA 0.335 4.675 4.340 0.001 0.000 0.295 272 R C -0.337 175.987 176.300 0.039 0.000 0.980 272 R CA -0.720 55.398 56.100 0.031 0.000 0.934 272 R CB 0.622 30.937 30.300 0.025 0.000 1.101 272 R HN 0.236 nan 8.270 nan 0.000 0.469 273 H N 3.495 122.554 119.070 -0.018 0.000 3.004 273 H HA 0.159 4.715 4.556 0.001 0.000 0.316 273 H C -0.915 174.396 175.328 -0.028 0.000 1.014 273 H CA 0.325 56.358 56.048 -0.024 0.000 1.454 273 H CB 0.474 30.228 29.762 -0.015 0.000 1.472 273 H HN 0.294 nan 8.280 nan 0.000 0.571 274 L N 5.773 126.643 121.223 -0.588 0.000 2.297 274 L HA 0.216 4.556 4.340 0.001 0.000 0.277 274 L C 0.222 176.737 176.870 -0.592 0.000 1.040 274 L CA -0.159 54.414 54.840 -0.444 0.000 0.867 274 L CB 0.146 41.993 42.059 -0.354 0.000 1.244 274 L HN 0.807 nan 8.230 nan 0.000 0.433 275 S N 0.618 116.082 115.700 -0.392 0.000 2.634 275 S HA 0.233 4.703 4.470 0.001 0.000 0.261 275 S C 1.467 176.014 174.600 -0.089 0.000 1.271 275 S CA 0.162 58.248 58.200 -0.190 0.000 0.985 275 S CB 0.998 64.205 63.200 0.011 0.000 0.968 275 S HN 0.493 nan 8.310 nan 0.000 0.568 276 S N 0.977 116.662 115.700 -0.025 0.000 2.359 276 S HA -0.216 4.254 4.470 0.001 0.000 0.224 276 S C 2.194 176.778 174.600 -0.027 0.000 1.035 276 S CA 1.663 59.851 58.200 -0.019 0.000 1.018 276 S CB -0.815 62.385 63.200 0.001 0.000 0.876 276 S HN 0.818 nan 8.310 nan 0.000 0.448 277 R N 0.423 120.914 120.500 -0.015 0.000 2.096 277 R HA -0.039 4.302 4.340 0.001 0.000 0.235 277 R C 2.308 178.644 176.300 0.060 0.000 1.127 277 R CA 1.606 57.701 56.100 -0.009 0.000 0.968 277 R CB -0.898 29.406 30.300 0.007 0.000 0.861 277 R HN 0.462 nan 8.270 nan 0.000 0.440 278 L N 1.468 122.723 121.223 0.053 0.000 2.046 278 L HA -0.067 4.273 4.340 0.001 0.000 0.208 278 L C 2.397 179.352 176.870 0.142 0.000 1.077 278 L CA 1.585 56.495 54.840 0.116 0.000 0.747 278 L CB -0.373 41.725 42.059 0.066 0.000 0.896 278 L HN 0.114 nan 8.230 nan 0.000 0.432 279 R N -0.608 119.921 120.500 0.048 0.000 2.073 279 R HA -0.139 4.202 4.340 0.001 0.000 0.234 279 R C 2.210 178.556 176.300 0.077 0.000 1.134 279 R CA 1.951 58.074 56.100 0.038 0.000 0.952 279 R CB -0.835 29.457 30.300 -0.014 0.000 0.850 279 R HN 0.548 nan 8.270 nan 0.000 0.433 280 V N -1.667 118.277 119.914 0.050 0.000 2.427 280 V HA -0.170 3.951 4.120 0.001 0.000 0.248 280 V C 2.006 178.261 176.094 0.268 0.000 1.051 280 V CA 1.455 63.793 62.300 0.063 0.000 1.048 280 V CB -0.931 30.696 31.823 -0.327 0.000 0.666 280 V HN 0.120 nan 8.190 nan 0.000 0.456 281 F N 2.359 122.386 119.950 0.128 0.000 2.102 281 F HA 0.041 4.569 4.527 0.001 0.000 0.298 281 F C 2.465 178.323 175.800 0.097 0.000 1.105 281 F CA 1.727 59.728 58.000 0.002 0.000 1.239 281 F CB -0.771 38.166 39.000 -0.105 0.000 0.991 281 F HN 0.208 nan 8.300 nan 0.000 0.474 282 A N 0.168 123.039 122.820 0.084 0.000 1.883 282 A HA -0.216 4.104 4.320 0.001 0.000 0.217 282 A C 1.991 179.542 177.584 -0.055 0.000 1.186 282 A CA 2.071 54.116 52.037 0.012 0.000 0.624 282 A CB -1.176 17.966 19.000 0.236 0.000 0.822 282 A HN 0.442 nan 8.150 nan 0.000 0.444 283 D N -1.463 118.959 120.400 0.038 0.000 2.116 283 D HA -0.201 4.439 4.640 0.001 0.000 0.193 283 D C 1.544 177.856 176.300 0.021 0.000 0.998 283 D CA 1.506 55.530 54.000 0.039 0.000 0.836 283 D CB -0.494 40.362 40.800 0.093 0.000 0.951 283 D HN 0.768 nan 8.370 nan 0.000 0.449 284 W N 1.205 122.431 121.300 -0.123 0.000 2.358 284 W HA -0.178 4.483 4.660 0.001 0.000 0.303 284 W C 2.029 178.373 176.519 -0.292 0.000 1.208 284 W CA 1.098 58.366 57.345 -0.129 0.000 1.274 284 W CB -0.361 29.092 29.460 -0.011 0.000 1.138 284 W HN -0.219 nan 8.180 nan 0.000 0.515 285 V N 0.370 119.955 119.914 -0.549 0.000 2.343 285 V HA -0.315 3.806 4.120 0.001 0.000 0.247 285 V C 2.174 177.920 176.094 -0.580 0.000 1.051 285 V CA 1.861 63.692 62.300 -0.781 0.000 1.036 285 V CB -1.139 30.273 31.823 -0.685 0.000 0.654 285 V HN 0.139 nan 8.190 nan 0.000 0.451 286 V N 0.108 119.790 119.914 -0.386 0.000 2.332 286 V HA -0.329 3.792 4.120 0.001 0.000 0.248 286 V C 2.432 178.331 176.094 -0.325 0.000 1.055 286 V CA 2.520 64.638 62.300 -0.304 0.000 1.038 286 V CB -0.683 31.030 31.823 -0.183 0.000 0.651 286 V HN 0.596 nan 8.190 nan 0.000 0.450 287 K N 0.461 120.667 120.400 -0.324 0.000 2.002 287 K HA -0.133 4.188 4.320 0.001 0.000 0.209 287 K C 1.191 177.559 176.600 -0.387 0.000 1.048 287 K CA 1.694 57.803 56.287 -0.295 0.000 0.930 287 K CB -0.239 32.131 32.500 -0.216 0.000 0.714 287 K HN 0.471 nan 8.250 nan 0.000 0.438 291 Q N 1.063 120.725 119.800 -0.231 0.000 2.167 291 Q HA -0.109 4.231 4.340 0.001 0.000 0.202 291 Q C 2.111 178.011 176.000 -0.167 0.000 0.970 291 Q CA 1.864 57.562 55.803 -0.174 0.000 0.855 291 Q CB -0.193 28.452 28.738 -0.156 0.000 0.911 291 Q HN 0.846 nan 8.270 nan 0.000 0.438 292 S N 0.352 115.917 115.700 -0.225 0.000 2.474 292 S HA -0.098 4.372 4.470 0.001 0.000 0.235 292 S C 1.468 175.953 174.600 -0.193 0.000 0.997 292 S CA 0.626 58.702 58.200 -0.207 0.000 0.949 292 S CB 0.093 63.098 63.200 -0.324 0.000 0.766 292 S HN 0.239 nan 8.310 nan 0.000 0.517 293 Q N 1.247 120.913 119.800 -0.222 0.000 2.222 293 Q HA 0.384 4.725 4.340 0.001 0.000 0.206 293 Q C -0.457 175.481 176.000 -0.102 0.000 0.877 293 Q CA -0.073 55.632 55.803 -0.165 0.000 0.958 293 Q CB -0.281 28.331 28.738 -0.210 0.000 1.075 293 Q HN 0.506 nan 8.270 nan 0.000 0.483 294 N N 0.000 118.646 118.700 -0.089 0.000 1.763 294 N HA 0.000 4.740 4.740 0.001 0.000 0.220 294 N CA 0.000 53.012 53.050 -0.063 0.000 0.885 294 N CB 0.000 38.447 38.487 -0.067 0.000 1.341 294 N HN 0.000 nan 8.380 nan 0.000 0.667