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 2qpo_1_C DATA FIRST_RESID 2 DATA SEQUENCE SGKLTVITGP MYSGKTTELL SFVEIYKLGK KKVAVFKPXX XXXXXXXXXX DATA SEQUENCE XXXXXXXEAH VIERPEEMRK YIEEDTRGVF IDEVQFFNPS LFEVVKDLLD DATA SEQUENCE RGIDVFCAGL DLTHKQNPFE TTALLLSLAD TVIKKKAVCH RCGEYNATLT DATA SEQUENCE LKVXXXXXXX XXXXXXKYIA VCRDCYNTLK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.576 174.600 -0.041 0.000 1.055 2 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 2 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 3 G N 0.654 109.420 108.800 -0.056 0.000 2.507 3 G HA2 0.587 4.544 3.960 -0.004 0.000 0.271 3 G HA3 0.587 4.544 3.960 -0.004 0.000 0.271 3 G C -0.847 173.986 174.900 -0.111 0.000 1.189 3 G CA -0.806 44.252 45.100 -0.069 0.000 0.859 3 G HN 0.780 nan 8.290 nan 0.000 0.542 4 K N -0.605 119.708 120.400 -0.145 0.000 2.156 4 K HA 0.517 4.834 4.320 -0.004 0.000 0.250 4 K C -0.908 175.495 176.600 -0.329 0.000 0.955 4 K CA -0.683 55.483 56.287 -0.202 0.000 0.855 4 K CB 2.168 34.562 32.500 -0.176 0.000 1.101 4 K HN 0.274 nan 8.250 nan 0.000 0.434 5 L N 1.438 122.473 121.223 -0.313 0.000 2.305 5 L HA 0.393 4.731 4.340 -0.004 0.000 0.284 5 L C -1.101 175.539 176.870 -0.385 0.000 1.013 5 L CA 0.234 54.850 54.840 -0.373 0.000 0.819 5 L CB 1.603 43.502 42.059 -0.266 0.000 1.227 5 L HN 0.552 nan 8.230 nan 0.000 0.417 6 T N 4.601 118.818 114.554 -0.562 0.000 2.771 6 T HA 0.617 4.964 4.350 -0.004 0.000 0.281 6 T C -0.551 174.011 174.700 -0.230 0.000 0.982 6 T CA -0.421 61.425 62.100 -0.424 0.000 0.978 6 T CB 1.390 69.868 68.868 -0.650 0.000 0.930 6 T HN 0.349 nan 8.240 nan 0.000 0.447 7 V N 4.807 124.660 119.914 -0.101 0.000 2.409 7 V HA 0.466 4.583 4.120 -0.004 0.000 0.291 7 V C -0.184 175.933 176.094 0.039 0.000 1.020 7 V CA -0.872 61.414 62.300 -0.023 0.000 0.848 7 V CB 1.403 33.214 31.823 -0.020 0.000 0.990 7 V HN 0.809 nan 8.190 nan 0.000 0.430 8 I N 4.229 124.852 120.570 0.087 0.000 2.315 8 I HA 0.588 4.755 4.170 -0.004 0.000 0.291 8 I C 0.314 176.478 176.117 0.077 0.000 1.006 8 I CA 0.341 61.712 61.300 0.119 0.000 1.265 8 I CB 1.662 39.775 38.000 0.189 0.000 1.387 8 I HN 0.660 nan 8.210 nan 0.000 0.475 9 T N 3.479 118.070 114.554 0.062 0.000 2.787 9 T HA 0.900 5.247 4.350 -0.004 0.000 0.297 9 T C -0.562 174.158 174.700 0.034 0.000 1.221 9 T CA -0.083 62.040 62.100 0.039 0.000 1.006 9 T CB 1.938 70.824 68.868 0.031 0.000 1.328 9 T HN 0.986 nan 8.240 nan 0.000 0.509 10 G N 1.560 110.373 108.800 0.022 0.000 2.356 10 G HA2 0.376 4.333 3.960 -0.004 0.000 0.288 10 G HA3 0.376 4.333 3.960 -0.004 0.000 0.288 10 G C -3.376 171.531 174.900 0.012 0.000 1.302 10 G CA -0.555 44.555 45.100 0.017 0.000 0.887 10 G HN 0.669 nan 8.290 nan 0.000 0.521 11 P HA 0.395 nan 4.420 nan 0.000 0.279 11 P C 0.243 177.529 177.300 -0.024 0.000 1.282 11 P CA -0.445 62.666 63.100 0.019 0.000 0.788 11 P CB 0.569 32.305 31.700 0.059 0.000 1.139 12 M N -0.436 119.110 119.600 -0.089 0.000 2.249 12 M HA 0.004 4.481 4.480 -0.004 0.000 0.340 12 M C 0.051 176.237 176.300 -0.189 0.000 1.166 12 M CA 0.880 55.983 55.300 -0.329 0.000 1.115 12 M CB -0.756 31.489 32.600 -0.593 0.000 1.606 12 M HN 0.405 nan 8.290 nan 0.000 0.448 13 Y N -0.938 119.399 120.300 0.063 0.000 4.569 13 Y HA -0.249 4.298 4.550 -0.005 0.000 0.237 13 Y C 1.409 177.362 175.900 0.089 0.000 1.090 13 Y CA 0.684 58.831 58.100 0.079 0.000 2.052 13 Y CB -2.912 35.605 38.460 0.095 0.000 1.621 13 Y HN 0.828 nan 8.280 nan 0.000 0.682 14 S N -1.206 114.585 115.700 0.152 0.000 2.556 14 S HA 0.515 4.982 4.470 -0.004 0.000 0.216 14 S C 1.626 176.311 174.600 0.142 0.000 0.970 14 S CA 0.491 58.777 58.200 0.142 0.000 0.912 14 S CB 0.813 64.061 63.200 0.080 0.000 0.790 14 S HN 1.705 nan 8.310 nan 0.000 0.504 15 G N 1.689 110.562 108.800 0.123 0.000 2.132 15 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.228 15 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.228 15 G C 0.641 175.589 174.900 0.079 0.000 1.000 15 G CA 0.326 45.487 45.100 0.100 0.000 0.693 15 G HN 0.488 nan 8.290 nan 0.000 0.515 16 K N -0.336 120.104 120.400 0.068 0.000 2.057 16 K HA -0.072 4.245 4.320 -0.004 0.000 0.206 16 K C 2.886 179.534 176.600 0.079 0.000 1.050 16 K CA 1.944 58.274 56.287 0.073 0.000 0.935 16 K CB -0.261 32.266 32.500 0.045 0.000 0.715 16 K HN 0.591 nan 8.250 nan 0.000 0.439 17 T N -1.066 113.522 114.554 0.057 0.000 2.942 17 T HA -0.098 4.250 4.350 -0.004 0.000 0.265 17 T C 2.158 176.882 174.700 0.041 0.000 1.062 17 T CA 1.542 63.676 62.100 0.056 0.000 1.139 17 T CB -0.510 68.382 68.868 0.041 0.000 0.883 17 T HN 0.287 nan 8.240 nan 0.000 0.468 18 T N -0.519 114.053 114.554 0.030 0.000 2.904 18 T HA -0.004 4.343 4.350 -0.004 0.000 0.267 18 T C 1.843 176.529 174.700 -0.024 0.000 1.059 18 T CA 1.320 63.421 62.100 0.001 0.000 1.137 18 T CB -0.397 68.474 68.868 0.004 0.000 0.879 18 T HN 0.469 nan 8.240 nan 0.000 0.467 19 E N 1.049 121.252 120.200 0.006 0.000 2.031 19 E HA -0.077 4.270 4.350 -0.004 0.000 0.193 19 E C 1.974 178.589 176.600 0.026 0.000 0.994 19 E CA 0.945 57.334 56.400 -0.018 0.000 0.800 19 E CB -0.711 29.041 29.700 0.087 0.000 0.752 19 E HN 0.392 nan 8.360 nan 0.000 0.447 20 L N 0.474 121.791 121.223 0.158 0.000 1.971 20 L HA -0.191 4.146 4.340 -0.004 0.000 0.215 20 L C 2.219 179.147 176.870 0.096 0.000 1.072 20 L CA 2.261 57.253 54.840 0.253 0.000 0.758 20 L CB -0.914 41.272 42.059 0.211 0.000 0.889 20 L HN 0.445 nan 8.230 nan 0.000 0.433 21 L N -2.785 118.426 121.223 -0.020 0.000 2.456 21 L HA 0.021 4.359 4.340 -0.004 0.000 0.224 21 L C 2.440 179.211 176.870 -0.166 0.000 1.148 21 L CA 1.427 56.189 54.840 -0.129 0.000 0.825 21 L CB -1.496 40.496 42.059 -0.112 0.000 0.937 21 L HN 0.245 nan 8.230 nan 0.000 0.450 22 S N 0.558 116.153 115.700 -0.174 0.000 2.351 22 S HA -0.157 4.310 4.470 -0.004 0.000 0.220 22 S C 1.885 176.322 174.600 -0.270 0.000 1.035 22 S CA 1.595 59.639 58.200 -0.260 0.000 1.031 22 S CB -0.404 62.556 63.200 -0.400 0.000 0.928 22 S HN 0.469 nan 8.310 nan 0.000 0.433 23 F N 1.632 121.512 119.950 -0.116 0.000 2.126 23 F HA -0.070 4.452 4.527 -0.009 0.000 0.299 23 F C 2.476 178.079 175.800 -0.328 0.000 1.096 23 F CA 0.850 58.740 58.000 -0.184 0.000 1.255 23 F CB -1.266 37.483 39.000 -0.420 0.000 0.997 23 F HN 0.049 nan 8.300 nan 0.000 0.479 24 V N 0.268 119.894 119.914 -0.481 0.000 2.252 24 V HA -0.347 3.771 4.120 -0.004 0.000 0.249 24 V C 2.234 178.128 176.094 -0.334 0.000 1.056 24 V CA 2.305 64.081 62.300 -0.873 0.000 1.022 24 V CB -0.780 30.559 31.823 -0.805 0.000 0.641 24 V HN 0.349 nan 8.190 nan 0.000 0.445 25 E N -0.202 119.875 120.200 -0.205 0.000 2.097 25 E HA -0.237 4.110 4.350 -0.004 0.000 0.196 25 E C 2.101 178.687 176.600 -0.024 0.000 1.000 25 E CA 1.765 58.103 56.400 -0.104 0.000 0.804 25 E CB -0.297 29.344 29.700 -0.099 0.000 0.740 25 E HN 0.614 nan 8.360 nan 0.000 0.454 26 I N -0.057 120.534 120.570 0.034 0.000 2.286 26 I HA -0.265 3.903 4.170 -0.004 0.000 0.248 26 I C 1.993 178.173 176.117 0.105 0.000 1.115 26 I CA 1.053 62.406 61.300 0.089 0.000 1.392 26 I CB -0.266 37.837 38.000 0.171 0.000 1.065 26 I HN 0.085 nan 8.210 nan 0.000 0.418 27 Y N 1.313 121.614 120.300 0.002 0.000 2.184 27 Y HA -0.142 4.414 4.550 0.010 0.000 0.290 27 Y C 2.589 178.492 175.900 0.006 0.000 1.129 27 Y CA 1.302 59.428 58.100 0.044 0.000 1.144 27 Y CB -0.364 38.166 38.460 0.117 0.000 0.995 27 Y HN -0.029 nan 8.280 nan 0.000 0.513 28 K N 0.027 120.490 120.400 0.105 0.000 2.063 28 K HA -0.220 4.098 4.320 -0.004 0.000 0.208 28 K C 2.134 178.742 176.600 0.014 0.000 1.048 28 K CA 1.536 57.842 56.287 0.033 0.000 0.928 28 K CB -0.608 31.877 32.500 -0.024 0.000 0.713 28 K HN 0.290 nan 8.250 nan 0.000 0.442 29 L N 0.174 121.400 121.223 0.004 0.000 2.083 29 L HA -0.130 4.207 4.340 -0.004 0.000 0.209 29 L C 2.059 178.921 176.870 -0.012 0.000 1.083 29 L CA 1.470 56.306 54.840 -0.008 0.000 0.752 29 L CB -0.370 41.682 42.059 -0.010 0.000 0.899 29 L HN 0.274 nan 8.230 nan 0.000 0.433 30 G N -1.278 107.508 108.800 -0.023 0.000 2.920 30 G HA2 -0.100 3.857 3.960 -0.004 0.000 0.208 30 G HA3 -0.100 3.857 3.960 -0.004 0.000 0.208 30 G C 0.648 175.532 174.900 -0.025 0.000 1.159 30 G CA 0.120 45.194 45.100 -0.044 0.000 0.784 30 G HN 0.486 nan 8.290 nan 0.000 0.535 31 K N -0.844 119.556 120.400 0.000 0.000 3.167 31 K HA -0.162 4.155 4.320 -0.004 0.000 0.272 31 K C -0.160 176.462 176.600 0.037 0.000 1.137 31 K CA 0.628 56.926 56.287 0.018 0.000 0.800 31 K CB -1.365 31.140 32.500 0.009 0.000 1.253 31 K HN 0.393 nan 8.250 nan 0.000 0.497 32 K N 1.694 122.131 120.400 0.062 0.000 2.174 32 K HA 0.215 4.532 4.320 -0.004 0.000 0.275 32 K C 0.143 176.846 176.600 0.170 0.000 1.015 32 K CA -0.690 55.671 56.287 0.123 0.000 0.933 32 K CB 1.220 33.823 32.500 0.172 0.000 1.025 32 K HN 0.066 nan 8.250 nan 0.000 0.463 33 K N 2.326 122.818 120.400 0.154 0.000 2.368 33 K HA 0.140 4.458 4.320 -0.004 0.000 0.282 33 K C -0.485 176.234 176.600 0.199 0.000 1.035 33 K CA -0.495 55.877 56.287 0.141 0.000 0.973 33 K CB 0.606 33.173 32.500 0.110 0.000 0.957 33 K HN 0.445 nan 8.250 nan 0.000 0.474 34 V N 0.321 120.338 119.914 0.172 0.000 2.914 34 V HA 0.908 5.025 4.120 -0.004 0.000 0.314 34 V C -1.031 175.152 176.094 0.148 0.000 1.084 34 V CA -0.836 61.595 62.300 0.219 0.000 0.963 34 V CB 1.588 33.494 31.823 0.139 0.000 1.025 34 V HN 0.859 nan 8.190 nan 0.000 0.432 35 A N 3.221 126.148 122.820 0.178 0.000 2.343 35 A HA 0.876 5.193 4.320 -0.004 0.000 0.308 35 A C -0.896 176.601 177.584 -0.146 0.000 1.092 35 A CA -0.626 51.408 52.037 -0.005 0.000 0.751 35 A CB 1.747 20.804 19.000 0.096 0.000 1.203 35 A HN 1.399 nan 8.150 nan 0.000 0.452 36 V N 2.327 121.993 119.914 -0.414 0.000 2.495 36 V HA 0.690 4.808 4.120 -0.004 0.000 0.298 36 V C -1.088 174.642 176.094 -0.606 0.000 1.031 36 V CA -0.334 61.784 62.300 -0.304 0.000 0.871 36 V CB 1.093 32.805 31.823 -0.186 0.000 0.988 36 V HN 0.724 nan 8.190 nan 0.000 0.432 37 F N 3.176 123.220 119.950 0.158 0.000 2.565 37 F HA 0.752 5.276 4.527 -0.004 0.000 0.313 37 F C 0.074 176.001 175.800 0.212 0.000 1.091 37 F CA -0.851 57.249 58.000 0.166 0.000 0.915 37 F CB 2.191 41.276 39.000 0.143 0.000 1.208 37 F HN 0.469 nan 8.300 nan 0.000 0.453 38 K N 1.622 122.256 120.400 0.390 0.000 2.482 38 K HA 0.749 5.066 4.320 -0.004 0.000 0.257 38 K C -3.348 173.407 176.600 0.258 0.000 0.969 38 K CA -2.083 54.394 56.287 0.317 0.000 0.842 38 K CB 2.572 35.161 32.500 0.147 0.000 1.359 38 K HN 0.161 nan 8.250 nan 0.000 0.441 60 A N 3.162 125.799 122.820 -0.306 0.000 2.355 60 A HA 0.696 5.013 4.320 -0.004 0.000 0.324 60 A C -1.059 176.265 177.584 -0.433 0.000 1.117 60 A CA -0.820 51.015 52.037 -0.336 0.000 0.785 60 A CB 0.513 19.433 19.000 -0.135 0.000 1.254 60 A HN 0.602 nan 8.150 nan 0.000 0.453 61 H N 0.381 119.301 119.070 -0.250 0.000 2.668 61 H HA 0.392 4.944 4.556 -0.005 0.000 0.303 61 H C -0.351 174.984 175.328 0.012 0.000 1.074 61 H CA -0.121 55.790 56.048 -0.228 0.000 1.406 61 H CB 1.033 30.466 29.762 -0.549 0.000 1.442 61 H HN 0.284 nan 8.280 nan 0.000 0.482 62 V N 6.190 126.160 119.914 0.095 0.000 2.368 62 V HA 0.174 4.292 4.120 -0.004 0.000 0.266 62 V C 0.364 176.558 176.094 0.167 0.000 1.045 62 V CA -0.261 62.112 62.300 0.122 0.000 0.899 62 V CB -0.648 31.204 31.823 0.048 0.000 1.006 62 V HN 0.626 nan 8.190 nan 0.000 0.470 63 I N 0.889 121.602 120.570 0.240 0.000 2.740 63 I HA 0.607 4.774 4.170 -0.004 0.000 0.303 63 I C 0.698 176.946 176.117 0.218 0.000 1.044 63 I CA -0.536 60.917 61.300 0.256 0.000 1.064 63 I CB 2.317 40.507 38.000 0.316 0.000 1.249 63 I HN 0.440 nan 8.210 nan 0.000 0.433 64 E N 2.810 123.111 120.200 0.168 0.000 2.166 64 E HA 0.196 4.544 4.350 -0.004 0.000 0.192 64 E C 0.197 176.905 176.600 0.180 0.000 0.967 64 E CA 0.239 56.710 56.400 0.117 0.000 0.840 64 E CB 0.582 30.326 29.700 0.072 0.000 0.795 64 E HN 0.602 nan 8.360 nan 0.000 0.470 65 R N -0.294 120.321 120.500 0.191 0.000 2.750 65 R HA 0.239 4.576 4.340 -0.004 0.000 0.281 65 R C -2.218 174.151 176.300 0.115 0.000 0.972 65 R CA -1.919 54.281 56.100 0.166 0.000 0.912 65 R CB 1.519 31.872 30.300 0.088 0.000 1.187 65 R HN -0.135 nan 8.270 nan 0.000 0.464 66 P HA -0.183 nan 4.420 nan 0.000 0.221 66 P C 0.298 177.504 177.300 -0.157 0.000 1.145 66 P CA 1.138 64.132 63.100 -0.176 0.000 0.795 66 P CB 0.338 31.941 31.700 -0.162 0.000 0.775 67 E N -0.094 120.065 120.200 -0.069 0.000 2.418 67 E HA -0.119 4.229 4.350 -0.004 0.000 0.197 67 E C 1.344 177.908 176.600 -0.060 0.000 1.026 67 E CA 0.695 57.057 56.400 -0.063 0.000 0.862 67 E CB -0.548 29.135 29.700 -0.027 0.000 0.799 67 E HN 0.499 nan 8.360 nan 0.000 0.518 68 E N 0.414 120.591 120.200 -0.039 0.000 2.427 68 E HA 0.048 4.395 4.350 -0.004 0.000 0.196 68 E C 1.877 178.484 176.600 0.012 0.000 1.028 68 E CA 0.182 56.593 56.400 0.019 0.000 0.864 68 E CB -0.082 29.689 29.700 0.117 0.000 0.813 68 E HN 0.250 nan 8.360 nan 0.000 0.514 69 M N 0.144 119.628 119.600 -0.193 0.000 2.175 69 M HA -0.132 4.345 4.480 -0.004 0.000 0.264 69 M C 2.392 178.650 176.300 -0.071 0.000 1.063 69 M CA 1.185 56.260 55.300 -0.376 0.000 1.119 69 M CB -0.249 31.871 32.600 -0.800 0.000 1.377 69 M HN 0.002 nan 8.290 nan 0.000 0.415 70 R N 1.185 121.629 120.500 -0.094 0.000 2.117 70 R HA -0.194 4.143 4.340 -0.004 0.000 0.243 70 R C 2.154 178.407 176.300 -0.079 0.000 1.143 70 R CA 1.642 57.704 56.100 -0.064 0.000 0.968 70 R CB -0.205 30.050 30.300 -0.074 0.000 0.863 70 R HN 0.265 nan 8.270 nan 0.000 0.444 71 K N -0.551 119.747 120.400 -0.170 0.000 2.209 71 K HA -0.170 4.147 4.320 -0.004 0.000 0.204 71 K C 0.495 176.791 176.600 -0.507 0.000 1.048 71 K CA 1.323 57.387 56.287 -0.373 0.000 0.940 71 K CB 0.108 32.276 32.500 -0.554 0.000 0.729 71 K HN 0.310 nan 8.250 nan 0.000 0.451 72 Y N -0.344 119.963 120.300 0.012 0.000 2.531 72 Y HA 0.317 4.863 4.550 -0.005 0.000 0.249 72 Y C 0.047 175.995 175.900 0.080 0.000 1.168 72 Y CA -0.418 57.670 58.100 -0.019 0.000 1.226 72 Y CB 0.576 38.938 38.460 -0.163 0.000 1.177 72 Y HN -0.148 nan 8.280 nan 0.000 0.527 73 I N 0.871 121.550 120.570 0.181 0.000 2.339 73 I HA 0.277 4.445 4.170 -0.004 0.000 0.290 73 I C -0.347 175.813 176.117 0.071 0.000 0.994 73 I CA -0.662 60.727 61.300 0.149 0.000 1.191 73 I CB 1.590 39.670 38.000 0.133 0.000 1.343 73 I HN -0.019 nan 8.210 nan 0.000 0.458 74 E N 3.617 123.861 120.200 0.074 0.000 2.250 74 E HA 0.113 4.461 4.350 -0.004 0.000 0.265 74 E C 0.913 177.539 176.600 0.043 0.000 1.033 74 E CA -0.454 55.975 56.400 0.048 0.000 0.888 74 E CB 0.963 30.695 29.700 0.052 0.000 1.151 74 E HN 0.631 nan 8.360 nan 0.000 0.412 75 E N 0.761 120.979 120.200 0.029 0.000 2.171 75 E HA -0.338 4.010 4.350 -0.004 0.000 0.197 75 E C 0.822 177.443 176.600 0.035 0.000 0.997 75 E CA 1.660 58.075 56.400 0.025 0.000 0.810 75 E CB 0.086 29.796 29.700 0.017 0.000 0.738 75 E HN 0.427 nan 8.360 nan 0.000 0.467 76 D N 0.808 121.234 120.400 0.044 0.000 2.277 76 D HA -0.023 4.614 4.640 -0.004 0.000 0.208 76 D C -0.029 176.314 176.300 0.073 0.000 0.962 76 D CA 0.569 54.601 54.000 0.052 0.000 0.865 76 D CB -0.101 40.730 40.800 0.051 0.000 0.939 76 D HN 0.071 nan 8.370 nan 0.000 0.510 77 T N 1.126 115.730 114.554 0.083 0.000 2.867 77 T HA 0.118 4.465 4.350 -0.004 0.000 0.297 77 T C 1.170 175.940 174.700 0.117 0.000 0.989 77 T CA -0.034 62.133 62.100 0.112 0.000 1.159 77 T CB 1.161 70.101 68.868 0.120 0.000 0.928 77 T HN -0.018 nan 8.240 nan 0.000 0.538 78 R N 1.472 122.071 120.500 0.166 0.000 2.446 78 R HA 0.266 4.603 4.340 -0.004 0.000 0.254 78 R C 0.860 177.309 176.300 0.248 0.000 0.918 78 R CA -0.060 56.154 56.100 0.191 0.000 1.069 78 R CB 1.034 31.456 30.300 0.203 0.000 1.194 78 R HN 0.718 nan 8.270 nan 0.000 0.534 79 G N 0.360 109.292 108.800 0.220 0.000 2.732 79 G HA2 0.500 4.457 3.960 -0.004 0.000 0.295 79 G HA3 0.500 4.457 3.960 -0.004 0.000 0.295 79 G C -1.308 173.585 174.900 -0.011 0.000 1.456 79 G CA -0.208 44.892 45.100 0.001 0.000 1.050 79 G HN -0.101 nan 8.290 nan 0.000 0.525 80 V N 2.068 121.818 119.914 -0.272 0.000 2.540 80 V HA 0.633 4.751 4.120 -0.004 0.000 0.302 80 V C -1.049 174.837 176.094 -0.346 0.000 1.035 80 V CA -0.652 61.612 62.300 -0.059 0.000 0.873 80 V CB 1.350 33.218 31.823 0.076 0.000 0.992 80 V HN 0.616 nan 8.190 nan 0.000 0.428 81 F N 5.022 125.048 119.950 0.126 0.000 2.493 81 F HA 0.695 5.218 4.527 -0.008 0.000 0.329 81 F C -0.088 175.817 175.800 0.174 0.000 1.126 81 F CA -0.563 57.502 58.000 0.107 0.000 0.937 81 F CB 1.716 40.709 39.000 -0.012 0.000 1.146 81 F HN 0.220 nan 8.300 nan 0.000 0.442 82 I N 2.567 123.306 120.570 0.282 0.000 2.447 82 I HA 0.325 4.492 4.170 -0.004 0.000 0.287 82 I C -1.103 175.168 176.117 0.257 0.000 1.023 82 I CA -0.658 60.804 61.300 0.269 0.000 1.083 82 I CB 1.841 39.915 38.000 0.123 0.000 1.245 82 I HN 0.417 nan 8.210 nan 0.000 0.434 83 D N 4.822 125.397 120.400 0.291 0.000 2.217 83 D HA 0.265 4.903 4.640 -0.004 0.000 0.248 83 D C -0.093 176.339 176.300 0.221 0.000 1.008 83 D CA 0.021 54.149 54.000 0.213 0.000 0.914 83 D CB 1.175 42.071 40.800 0.159 0.000 1.182 83 D HN 0.559 nan 8.370 nan 0.000 0.451 84 E N 0.762 121.021 120.200 0.099 0.000 2.269 84 E HA -0.193 4.154 4.350 -0.004 0.000 0.223 84 E C 1.288 177.887 176.600 -0.001 0.000 1.244 84 E CA 0.407 56.801 56.400 -0.009 0.000 0.713 84 E CB -1.492 28.251 29.700 0.071 0.000 1.178 84 E HN 0.385 nan 8.360 nan 0.000 0.370 85 V N -1.196 118.779 119.914 0.102 0.000 2.867 85 V HA -0.332 3.785 4.120 -0.004 0.000 0.260 85 V C 2.427 178.550 176.094 0.048 0.000 1.099 85 V CA 2.001 64.462 62.300 0.267 0.000 1.122 85 V CB -0.442 31.489 31.823 0.180 0.000 0.708 85 V HN 0.507 nan 8.190 nan 0.000 0.490 86 Q N 0.110 119.722 119.800 -0.314 0.000 2.291 86 Q HA -0.193 4.144 4.340 -0.004 0.000 0.206 86 Q C 1.825 177.567 176.000 -0.431 0.000 0.976 86 Q CA 1.882 57.348 55.803 -0.561 0.000 0.875 86 Q CB -0.802 27.072 28.738 -1.440 0.000 0.927 86 Q HN 0.605 nan 8.270 nan 0.000 0.450 87 F N -0.023 119.773 119.950 -0.256 0.000 2.664 87 F HA 0.253 4.777 4.527 -0.005 0.000 0.296 87 F C 0.667 176.320 175.800 -0.246 0.000 1.125 87 F CA -0.747 57.093 58.000 -0.267 0.000 1.444 87 F CB -0.171 38.615 39.000 -0.356 0.000 1.114 87 F HN -0.144 nan 8.300 nan 0.000 0.576 88 F N 0.993 121.012 119.950 0.115 0.000 2.406 88 F HA 0.152 4.677 4.527 -0.004 0.000 0.327 88 F C 1.161 176.999 175.800 0.064 0.000 1.153 88 F CA -0.766 57.280 58.000 0.077 0.000 1.218 88 F CB 0.079 39.106 39.000 0.045 0.000 1.215 88 F HN -0.161 nan 8.300 nan 0.000 0.570 89 N N 2.925 121.795 118.700 0.284 0.000 2.453 89 N HA 0.052 4.790 4.740 -0.004 0.000 0.253 89 N C -1.942 173.657 175.510 0.148 0.000 1.252 89 N CA -0.925 52.227 53.050 0.169 0.000 0.917 89 N CB 0.446 39.010 38.487 0.129 0.000 1.117 89 N HN 0.231 nan 8.380 nan 0.000 0.442 90 P HA -0.064 nan 4.420 nan 0.000 0.234 90 P C 1.148 178.508 177.300 0.101 0.000 1.167 90 P CA 0.726 63.882 63.100 0.092 0.000 0.763 90 P CB 0.017 31.744 31.700 0.045 0.000 0.835 91 S N -0.580 115.170 115.700 0.083 0.000 2.465 91 S HA -0.156 4.311 4.470 -0.004 0.000 0.241 91 S C 1.742 176.376 174.600 0.057 0.000 1.000 91 S CA 0.668 58.911 58.200 0.071 0.000 0.964 91 S CB -1.452 61.776 63.200 0.046 0.000 0.763 91 S HN 0.056 nan 8.310 nan 0.000 0.512 92 L N 0.715 121.965 121.223 0.045 0.000 2.131 92 L HA 0.107 4.444 4.340 -0.004 0.000 0.210 92 L C 1.947 178.818 176.870 0.001 0.000 1.092 92 L CA 1.285 56.103 54.840 -0.037 0.000 0.759 92 L CB -1.002 41.005 42.059 -0.088 0.000 0.903 92 L HN 0.308 nan 8.230 nan 0.000 0.435 93 F N 0.663 120.580 119.950 -0.056 0.000 2.045 93 F HA -0.340 4.185 4.527 -0.003 0.000 0.297 93 F C 2.450 178.214 175.800 -0.060 0.000 1.114 93 F CA 2.414 60.383 58.000 -0.051 0.000 1.207 93 F CB -0.221 38.760 39.000 -0.032 0.000 0.964 93 F HN 0.176 nan 8.300 nan 0.000 0.486 94 E N -0.066 120.192 120.200 0.097 0.000 2.106 94 E HA -0.153 4.195 4.350 -0.004 0.000 0.192 94 E C 2.531 179.074 176.600 -0.095 0.000 0.984 94 E CA 1.489 57.884 56.400 -0.009 0.000 0.806 94 E CB -1.048 28.691 29.700 0.065 0.000 0.750 94 E HN 0.513 nan 8.360 nan 0.000 0.458 95 V N -0.364 119.495 119.914 -0.092 0.000 2.427 95 V HA -0.153 3.965 4.120 -0.004 0.000 0.248 95 V C 2.201 178.199 176.094 -0.160 0.000 1.051 95 V CA 1.362 63.588 62.300 -0.123 0.000 1.048 95 V CB -0.397 31.343 31.823 -0.138 0.000 0.666 95 V HN 0.020 nan 8.190 nan 0.000 0.456 96 V N 0.624 120.421 119.914 -0.195 0.000 2.379 96 V HA -0.196 3.922 4.120 -0.004 0.000 0.245 96 V C 2.684 178.631 176.094 -0.244 0.000 1.044 96 V CA 2.475 64.643 62.300 -0.220 0.000 1.036 96 V CB -0.831 30.850 31.823 -0.236 0.000 0.664 96 V HN 0.690 nan 8.190 nan 0.000 0.453 97 K N 0.352 120.565 120.400 -0.312 0.000 2.097 97 K HA -0.288 4.029 4.320 -0.004 0.000 0.206 97 K C 1.870 178.360 176.600 -0.184 0.000 1.049 97 K CA 2.234 58.344 56.287 -0.295 0.000 0.933 97 K CB -0.268 32.008 32.500 -0.374 0.000 0.717 97 K HN 0.582 nan 8.250 nan 0.000 0.442 98 D N 0.284 120.593 120.400 -0.151 0.000 2.117 98 D HA -0.147 4.490 4.640 -0.004 0.000 0.197 98 D C 2.009 178.251 176.300 -0.096 0.000 0.987 98 D CA 1.050 54.986 54.000 -0.105 0.000 0.829 98 D CB 0.054 40.803 40.800 -0.086 0.000 0.961 98 D HN 0.237 nan 8.370 nan 0.000 0.460 99 L N -0.013 121.145 121.223 -0.109 0.000 2.083 99 L HA -0.115 4.223 4.340 -0.004 0.000 0.209 99 L C 2.549 179.363 176.870 -0.093 0.000 1.083 99 L CA 0.569 55.354 54.840 -0.092 0.000 0.752 99 L CB -0.388 41.611 42.059 -0.100 0.000 0.899 99 L HN 0.210 nan 8.230 nan 0.000 0.433 100 L N -0.473 120.677 121.223 -0.123 0.000 2.017 100 L HA -0.242 4.095 4.340 -0.004 0.000 0.208 100 L C 2.224 179.040 176.870 -0.089 0.000 1.073 100 L CA 1.208 55.975 54.840 -0.121 0.000 0.745 100 L CB -0.669 41.298 42.059 -0.154 0.000 0.894 100 L HN 0.300 nan 8.230 nan 0.000 0.432 101 D N 0.074 120.422 120.400 -0.086 0.000 2.178 101 D HA -0.137 4.501 4.640 -0.004 0.000 0.201 101 D C 2.116 178.388 176.300 -0.047 0.000 0.980 101 D CA 1.057 55.018 54.000 -0.065 0.000 0.842 101 D CB -0.084 40.677 40.800 -0.065 0.000 0.948 101 D HN 0.285 nan 8.370 nan 0.000 0.472 102 R N -0.430 120.042 120.500 -0.046 0.000 2.313 102 R HA 0.190 4.527 4.340 -0.004 0.000 0.199 102 R C 1.152 177.439 176.300 -0.021 0.000 0.958 102 R CA 0.515 56.597 56.100 -0.030 0.000 1.047 102 R CB 0.319 30.603 30.300 -0.027 0.000 0.955 102 R HN 0.110 nan 8.270 nan 0.000 0.481 103 G N 1.540 110.323 108.800 -0.028 0.000 2.137 103 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.237 103 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.237 103 G C 0.096 174.994 174.900 -0.003 0.000 1.002 103 G CA -0.285 44.806 45.100 -0.016 0.000 0.702 103 G HN 0.252 nan 8.290 nan 0.000 0.515 104 I N 1.434 121.993 120.570 -0.020 0.000 2.315 104 I HA 0.251 4.418 4.170 -0.004 0.000 0.291 104 I C -0.222 175.864 176.117 -0.051 0.000 1.006 104 I CA -0.910 60.385 61.300 -0.009 0.000 1.265 104 I CB 0.883 38.875 38.000 -0.013 0.000 1.387 104 I HN -0.045 nan 8.210 nan 0.000 0.475 105 D N 6.172 126.562 120.400 -0.017 0.000 2.424 105 D HA 0.236 4.873 4.640 -0.004 0.000 0.244 105 D C -0.299 175.851 176.300 -0.251 0.000 1.134 105 D CA 0.172 54.108 54.000 -0.107 0.000 0.881 105 D CB 2.078 42.931 40.800 0.088 0.000 1.191 105 D HN 0.083 nan 8.370 nan 0.000 0.445 106 V N 2.897 122.563 119.914 -0.415 0.000 2.588 106 V HA 0.412 4.529 4.120 -0.004 0.000 0.304 106 V C -0.584 175.131 176.094 -0.632 0.000 1.042 106 V CA -0.803 61.249 62.300 -0.414 0.000 0.877 106 V CB 1.291 32.942 31.823 -0.286 0.000 0.996 106 V HN 0.332 nan 8.190 nan 0.000 0.425 107 F N 2.683 122.324 119.950 -0.515 0.000 2.493 107 F HA 0.650 5.173 4.527 -0.006 0.000 0.329 107 F C 0.063 175.781 175.800 -0.137 0.000 1.126 107 F CA -0.480 57.319 58.000 -0.335 0.000 0.937 107 F CB 1.779 40.575 39.000 -0.341 0.000 1.146 107 F HN 0.372 nan 8.300 nan 0.000 0.442 108 C N 2.701 122.041 119.300 0.067 0.000 2.498 108 C HA 0.888 5.345 4.460 -0.004 0.000 0.316 108 C C -0.216 174.840 174.990 0.110 0.000 1.209 108 C CA -0.806 58.260 59.018 0.081 0.000 1.518 108 C CB 0.893 28.639 27.740 0.010 0.000 2.147 108 C HN 0.916 nan 8.230 nan 0.000 0.483 109 A N 2.344 125.240 122.820 0.126 0.000 2.343 109 A HA 1.003 5.320 4.320 -0.004 0.000 0.316 109 A C -0.122 177.488 177.584 0.043 0.000 1.104 109 A CA 0.048 52.146 52.037 0.101 0.000 0.768 109 A CB 1.091 20.166 19.000 0.125 0.000 1.213 109 A HN 1.489 nan 8.150 nan 0.000 0.456 110 G N 0.325 109.123 108.800 -0.002 0.000 2.506 110 G HA2 0.504 4.461 3.960 -0.004 0.000 0.292 110 G HA3 0.504 4.461 3.960 -0.004 0.000 0.292 110 G C -1.322 173.515 174.900 -0.104 0.000 1.425 110 G CA -0.874 44.169 45.100 -0.095 0.000 0.788 110 G HN 0.718 nan 8.290 nan 0.000 0.490 111 L N 1.168 122.265 121.223 -0.211 0.000 2.410 111 L HA 0.204 4.542 4.340 -0.004 0.000 0.273 111 L C 1.165 178.092 176.870 0.094 0.000 1.152 111 L CA -0.585 54.204 54.840 -0.085 0.000 0.855 111 L CB 1.046 43.021 42.059 -0.140 0.000 1.129 111 L HN 0.823 nan 8.230 nan 0.000 0.463 112 D N 2.702 123.173 120.400 0.118 0.000 2.183 112 D HA 0.026 4.663 4.640 -0.004 0.000 0.205 112 D C 0.255 176.638 176.300 0.139 0.000 0.962 112 D CA 0.849 54.922 54.000 0.121 0.000 0.849 112 D CB 0.150 40.977 40.800 0.046 0.000 0.978 112 D HN 0.246 nan 8.370 nan 0.000 0.488 113 L N 0.480 121.768 121.223 0.108 0.000 2.401 113 L HA 0.388 4.725 4.340 -0.004 0.000 0.266 113 L C 0.363 177.134 176.870 -0.165 0.000 0.991 113 L CA -1.091 53.693 54.840 -0.094 0.000 0.818 113 L CB 2.274 44.273 42.059 -0.100 0.000 1.321 113 L HN -0.074 nan 8.230 nan 0.000 0.413 114 T N -3.389 110.815 114.554 -0.583 0.000 2.701 114 T HA 0.004 4.352 4.350 -0.004 0.000 0.303 114 T C 1.337 175.956 174.700 -0.134 0.000 1.030 114 T CA 0.126 61.927 62.100 -0.499 0.000 1.010 114 T CB 0.398 68.862 68.868 -0.673 0.000 1.007 114 T HN 0.832 nan 8.240 nan 0.000 0.532 115 H N 0.186 119.274 119.070 0.030 0.000 2.545 115 H HA 0.087 4.640 4.556 -0.005 0.000 0.282 115 H C 0.987 176.439 175.328 0.207 0.000 1.020 115 H CA 0.825 56.976 56.048 0.173 0.000 1.243 115 H CB -0.053 29.877 29.762 0.280 0.000 1.377 115 H HN 0.654 nan 8.280 nan 0.000 0.581 116 K N 0.626 120.854 120.400 -0.286 0.000 2.397 116 K HA 0.054 4.372 4.320 -0.004 0.000 0.202 116 K C 0.004 176.554 176.600 -0.084 0.000 1.022 116 K CA -0.112 56.106 56.287 -0.115 0.000 1.141 116 K CB 0.585 32.943 32.500 -0.236 0.000 0.857 116 K HN 0.255 nan 8.250 nan 0.000 0.514 117 Q N 0.535 120.258 119.800 -0.128 0.000 2.478 117 Q HA -0.195 4.142 4.340 -0.004 0.000 0.286 117 Q C -1.249 174.638 176.000 -0.188 0.000 1.299 117 Q CA 0.408 56.101 55.803 -0.182 0.000 0.826 117 Q CB -1.789 26.811 28.738 -0.230 0.000 1.199 117 Q HN 0.478 nan 8.270 nan 0.000 0.451 118 N N 0.807 119.360 118.700 -0.244 0.000 2.456 118 N HA 0.450 5.187 4.740 -0.004 0.000 0.296 118 N C -2.706 172.622 175.510 -0.302 0.000 1.102 118 N CA -1.758 51.149 53.050 -0.238 0.000 0.924 118 N CB 1.167 39.514 38.487 -0.234 0.000 1.186 118 N HN -0.106 nan 8.380 nan 0.000 0.492 119 P HA 0.026 nan 4.420 nan 0.000 0.269 119 P C -0.923 176.244 177.300 -0.222 0.000 1.209 119 P CA 0.148 63.148 63.100 -0.167 0.000 0.776 119 P CB 0.343 31.995 31.700 -0.079 0.000 0.876 120 F N 1.222 121.132 119.950 -0.066 0.000 2.438 120 F HA 0.126 4.651 4.527 -0.004 0.000 0.356 120 F C 1.937 177.711 175.800 -0.045 0.000 1.099 120 F CA 0.265 58.225 58.000 -0.067 0.000 1.185 120 F CB 0.464 39.402 39.000 -0.103 0.000 1.115 120 F HN 0.470 nan 8.300 nan 0.000 0.526 121 E N 1.445 121.738 120.200 0.155 0.000 2.072 121 E HA -0.157 4.190 4.350 -0.004 0.000 0.191 121 E C 1.501 178.145 176.600 0.073 0.000 0.985 121 E CA 1.609 58.052 56.400 0.072 0.000 0.801 121 E CB 0.261 29.988 29.700 0.044 0.000 0.750 121 E HN 0.758 nan 8.360 nan 0.000 0.452 122 T N -0.022 114.594 114.554 0.103 0.000 2.857 122 T HA -0.085 4.263 4.350 -0.004 0.000 0.266 122 T C 1.796 176.552 174.700 0.093 0.000 1.048 122 T CA 1.551 63.711 62.100 0.099 0.000 1.139 122 T CB -0.259 68.680 68.868 0.118 0.000 0.874 122 T HN 0.216 nan 8.240 nan 0.000 0.455 123 T N 2.011 116.616 114.554 0.085 0.000 2.812 123 T HA 0.059 4.407 4.350 -0.004 0.000 0.264 123 T C 2.455 177.197 174.700 0.069 0.000 1.042 123 T CA 0.977 63.117 62.100 0.067 0.000 1.140 123 T CB -0.527 68.376 68.868 0.059 0.000 0.870 123 T HN 0.404 nan 8.240 nan 0.000 0.445 124 A N 1.737 124.597 122.820 0.066 0.000 1.873 124 A HA -0.070 4.248 4.320 -0.004 0.000 0.218 124 A C 2.314 179.925 177.584 0.045 0.000 1.193 124 A CA 1.470 53.530 52.037 0.039 0.000 0.629 124 A CB -1.046 17.963 19.000 0.015 0.000 0.826 124 A HN 0.473 nan 8.150 nan 0.000 0.447 125 L N -0.701 120.549 121.223 0.046 0.000 2.042 125 L HA -0.207 4.130 4.340 -0.004 0.000 0.210 125 L C 2.574 179.613 176.870 0.281 0.000 1.076 125 L CA 1.252 56.132 54.840 0.068 0.000 0.749 125 L CB -0.644 41.408 42.059 -0.013 0.000 0.893 125 L HN 0.373 nan 8.230 nan 0.000 0.432 126 L N -0.622 120.729 121.223 0.213 0.000 2.131 126 L HA -0.223 4.115 4.340 -0.004 0.000 0.210 126 L C 2.487 179.400 176.870 0.072 0.000 1.092 126 L CA 1.034 55.953 54.840 0.132 0.000 0.759 126 L CB -0.454 41.640 42.059 0.059 0.000 0.903 126 L HN 0.279 nan 8.230 nan 0.000 0.435 127 L N -1.088 120.173 121.223 0.064 0.000 2.141 127 L HA -0.165 4.173 4.340 -0.004 0.000 0.209 127 L C 2.617 179.512 176.870 0.041 0.000 1.094 127 L CA 0.843 55.704 54.840 0.036 0.000 0.763 127 L CB -0.352 41.724 42.059 0.029 0.000 0.908 127 L HN 0.175 nan 8.230 nan 0.000 0.437 128 S N -0.254 115.493 115.700 0.078 0.000 2.406 128 S HA -0.102 4.366 4.470 -0.004 0.000 0.228 128 S C 1.733 176.389 174.600 0.094 0.000 1.020 128 S CA 0.865 59.116 58.200 0.084 0.000 0.965 128 S CB -0.069 63.194 63.200 0.105 0.000 0.798 128 S HN 0.242 nan 8.310 nan 0.000 0.488 129 L N 1.288 122.578 121.223 0.112 0.000 2.375 129 L HA 0.415 4.752 4.340 -0.004 0.000 0.215 129 L C 0.920 177.754 176.870 -0.059 0.000 1.108 129 L CA 0.208 55.055 54.840 0.012 0.000 0.830 129 L CB -0.740 41.249 42.059 -0.116 0.000 0.959 129 L HN 0.148 nan 8.230 nan 0.000 0.457 130 A N -0.411 122.380 122.820 -0.048 0.000 2.498 130 A HA 0.018 4.335 4.320 -0.004 0.000 0.239 130 A C 0.940 178.475 177.584 -0.081 0.000 1.068 130 A CA 0.351 52.337 52.037 -0.086 0.000 0.766 130 A CB -0.049 18.910 19.000 -0.068 0.000 1.003 130 A HN 0.450 nan 8.150 nan 0.000 0.497 131 D N 0.426 120.758 120.400 -0.114 0.000 2.162 131 D HA -0.003 4.634 4.640 -0.004 0.000 0.205 131 D C 0.043 176.296 176.300 -0.078 0.000 0.964 131 D CA 1.489 55.432 54.000 -0.096 0.000 0.847 131 D CB 0.191 40.919 40.800 -0.120 0.000 0.988 131 D HN 0.552 nan 8.370 nan 0.000 0.480 132 T N 0.993 115.487 114.554 -0.100 0.000 2.848 132 T HA 0.425 4.772 4.350 -0.004 0.000 0.285 132 T C -0.378 174.291 174.700 -0.051 0.000 0.995 132 T CA -0.535 61.524 62.100 -0.068 0.000 0.970 132 T CB 3.025 71.847 68.868 -0.077 0.000 0.976 132 T HN -0.312 nan 8.240 nan 0.000 0.441 133 V N 4.606 124.514 119.914 -0.011 0.000 2.448 133 V HA 0.509 4.627 4.120 -0.004 0.000 0.295 133 V C -0.349 175.769 176.094 0.040 0.000 1.025 133 V CA -0.785 61.519 62.300 0.008 0.000 0.859 133 V CB 1.417 33.245 31.823 0.008 0.000 0.988 133 V HN 0.788 nan 8.190 nan 0.000 0.431 134 I N 5.672 126.281 120.570 0.065 0.000 2.330 134 I HA 0.422 4.589 4.170 -0.004 0.000 0.289 134 I C 0.053 176.216 176.117 0.076 0.000 1.001 134 I CA -0.608 60.749 61.300 0.095 0.000 1.193 134 I CB 1.166 39.261 38.000 0.158 0.000 1.345 134 I HN 0.353 nan 8.210 nan 0.000 0.461 135 K N 6.864 127.301 120.400 0.061 0.000 2.253 135 K HA 0.397 4.714 4.320 -0.004 0.000 0.277 135 K C -0.515 176.115 176.600 0.050 0.000 1.053 135 K CA -0.769 55.545 56.287 0.044 0.000 0.892 135 K CB 1.530 34.045 32.500 0.025 0.000 1.102 135 K HN 0.365 nan 8.250 nan 0.000 0.469 136 K N 2.730 123.161 120.400 0.051 0.000 2.130 136 K HA 0.352 4.669 4.320 -0.004 0.000 0.268 136 K C 0.139 176.738 176.600 -0.001 0.000 0.983 136 K CA -0.555 55.767 56.287 0.058 0.000 0.893 136 K CB 1.768 34.319 32.500 0.084 0.000 1.066 136 K HN 0.349 nan 8.250 nan 0.000 0.450 137 K N 0.658 121.017 120.400 -0.068 0.000 2.166 137 K HA 0.623 4.941 4.320 -0.004 0.000 0.245 137 K C -0.509 175.967 176.600 -0.206 0.000 0.967 137 K CA -0.733 55.395 56.287 -0.264 0.000 0.863 137 K CB 2.008 34.121 32.500 -0.645 0.000 1.107 137 K HN 0.697 nan 8.250 nan 0.000 0.436 138 A N 1.173 123.908 122.820 -0.141 0.000 2.309 138 A HA 0.522 4.840 4.320 -0.004 0.000 0.317 138 A C -0.609 177.005 177.584 0.050 0.000 1.134 138 A CA -0.698 51.376 52.037 0.062 0.000 0.866 138 A CB 0.969 20.065 19.000 0.160 0.000 1.329 138 A HN 0.412 nan 8.150 nan 0.000 0.477 139 V N 0.326 120.376 119.914 0.226 0.000 2.637 139 V HA 0.112 4.229 4.120 -0.004 0.000 0.296 139 V C 0.661 176.832 176.094 0.129 0.000 1.046 139 V CA -0.290 62.128 62.300 0.196 0.000 1.066 139 V CB 0.737 32.667 31.823 0.179 0.000 0.968 139 V HN 0.918 nan 8.190 nan 0.000 0.483 140 C N 5.548 124.908 119.300 0.100 0.000 2.627 140 C HA 0.203 4.661 4.460 -0.004 0.000 0.404 140 C C 1.861 176.917 174.990 0.111 0.000 1.340 140 C CA -0.208 58.874 59.018 0.108 0.000 1.758 140 C CB -1.082 26.708 27.740 0.083 0.000 2.501 140 C HN 1.076 nan 8.230 nan 0.000 0.588 141 H N 3.035 122.137 119.070 0.053 0.000 2.421 141 H HA -0.077 4.476 4.556 -0.005 0.000 0.298 141 H C 2.377 177.718 175.328 0.022 0.000 1.087 141 H CA 2.424 58.488 56.048 0.027 0.000 1.330 141 H CB 0.116 29.892 29.762 0.024 0.000 1.388 141 H HN 0.803 nan 8.280 nan 0.000 0.526 142 R N -0.515 120.056 120.500 0.118 0.000 2.052 142 R HA -0.047 4.290 4.340 -0.004 0.000 0.224 142 R C 2.356 178.665 176.300 0.015 0.000 1.149 142 R CA 1.396 57.533 56.100 0.061 0.000 0.962 142 R CB -0.386 29.963 30.300 0.082 0.000 0.856 142 R HN 0.565 nan 8.270 nan 0.000 0.433 143 C N -1.703 117.615 119.300 0.031 0.000 2.673 143 C HA 0.475 4.932 4.460 -0.004 0.000 0.264 143 C C 1.548 176.547 174.990 0.016 0.000 1.304 143 C CA 0.028 59.060 59.018 0.022 0.000 1.727 143 C CB -0.060 27.701 27.740 0.034 0.000 1.932 143 C HN 0.735 nan 8.230 nan 0.000 0.563 144 G N 0.510 109.319 108.800 0.015 0.000 2.179 144 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.260 144 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.260 144 G C -0.192 174.739 174.900 0.052 0.000 0.977 144 G CA 0.497 45.608 45.100 0.018 0.000 0.641 144 G HN 0.632 nan 8.290 nan 0.000 0.533 145 E N -0.723 119.514 120.200 0.063 0.000 2.349 145 E HA 0.324 4.671 4.350 -0.004 0.000 0.262 145 E C -0.260 176.423 176.600 0.138 0.000 1.088 145 E CA -0.828 55.625 56.400 0.088 0.000 0.899 145 E CB 0.623 30.362 29.700 0.066 0.000 1.044 145 E HN 0.225 nan 8.360 nan 0.000 0.420 146 Y N 3.963 124.280 120.300 0.029 0.000 2.570 146 Y HA 0.044 4.591 4.550 -0.005 0.000 0.336 146 Y C 0.296 176.220 175.900 0.040 0.000 1.284 146 Y CA -0.155 57.967 58.100 0.037 0.000 1.761 146 Y CB -0.735 37.743 38.460 0.031 0.000 1.724 146 Y HN 0.358 nan 8.280 nan 0.000 0.455 147 N N 1.772 120.393 118.700 -0.133 0.000 2.073 147 N HA 0.156 4.893 4.740 -0.004 0.000 0.227 147 N C -0.838 174.614 175.510 -0.096 0.000 1.367 147 N CA 0.087 53.065 53.050 -0.120 0.000 0.775 147 N CB -0.372 38.102 38.487 -0.021 0.000 1.234 147 N HN 0.278 nan 8.380 nan 0.000 0.512 148 A N 0.454 123.211 122.820 -0.104 0.000 2.328 148 A HA 0.573 4.890 4.320 -0.004 0.000 0.284 148 A C 1.043 178.603 177.584 -0.040 0.000 1.160 148 A CA 0.245 52.269 52.037 -0.023 0.000 0.818 148 A CB 0.371 19.396 19.000 0.042 0.000 1.087 148 A HN 0.407 nan 8.150 nan 0.000 0.504 149 T N 0.095 114.644 114.554 -0.008 0.000 3.004 149 T HA 0.442 4.789 4.350 -0.004 0.000 0.266 149 T C 0.210 174.912 174.700 0.003 0.000 0.986 149 T CA 0.054 62.143 62.100 -0.018 0.000 0.902 149 T CB -0.492 68.355 68.868 -0.036 0.000 1.118 149 T HN 0.379 nan 8.240 nan 0.000 0.522 150 L N 0.762 122.011 121.223 0.044 0.000 2.309 150 L HA 0.711 5.049 4.340 -0.004 0.000 0.261 150 L C -0.685 176.287 176.870 0.171 0.000 1.021 150 L CA -1.052 53.829 54.840 0.068 0.000 0.823 150 L CB 2.449 44.514 42.059 0.010 0.000 1.366 150 L HN -0.084 nan 8.230 nan 0.000 0.423 151 T N 2.194 116.876 114.554 0.214 0.000 2.807 151 T HA 0.628 4.976 4.350 -0.004 0.000 0.279 151 T C -1.142 173.792 174.700 0.391 0.000 0.993 151 T CA -0.313 61.939 62.100 0.254 0.000 0.970 151 T CB 1.682 70.644 68.868 0.157 0.000 0.950 151 T HN 0.211 nan 8.240 nan 0.000 0.441 152 L N 3.090 124.511 121.223 0.330 0.000 2.386 152 L HA 0.609 4.946 4.340 -0.004 0.000 0.271 152 L C -0.369 176.598 176.870 0.162 0.000 0.993 152 L CA -0.724 54.246 54.840 0.216 0.000 0.819 152 L CB 1.687 43.735 42.059 -0.018 0.000 1.294 152 L HN 0.465 nan 8.230 nan 0.000 0.414 153 K N 4.375 124.800 120.400 0.041 0.000 2.276 153 K HA 0.638 4.955 4.320 -0.004 0.000 0.283 153 K C -0.373 176.080 176.600 -0.245 0.000 1.044 153 K CA 0.267 56.409 56.287 -0.241 0.000 0.944 153 K CB 0.644 32.760 32.500 -0.640 0.000 1.012 153 K HN 0.905 nan 8.250 nan 0.000 0.472 169 Y N -0.052 120.281 120.300 0.056 0.000 2.524 169 Y HA 0.852 5.400 4.550 -0.004 0.000 0.344 169 Y C -0.024 175.967 175.900 0.153 0.000 1.012 169 Y CA -1.258 56.893 58.100 0.084 0.000 1.068 169 Y CB 2.245 40.772 38.460 0.112 0.000 1.249 169 Y HN 0.625 nan 8.280 nan 0.000 0.468 170 I N 1.393 122.131 120.570 0.280 0.000 2.730 170 I HA 0.683 4.850 4.170 -0.004 0.000 0.298 170 I C -0.828 175.451 176.117 0.270 0.000 1.089 170 I CA -0.653 60.735 61.300 0.147 0.000 1.041 170 I CB 2.161 40.061 38.000 -0.167 0.000 1.235 170 I HN 0.685 nan 8.210 nan 0.000 0.423 171 A N 5.535 128.535 122.820 0.301 0.000 2.292 171 A HA 0.839 5.157 4.320 -0.004 0.000 0.319 171 A C -0.770 176.944 177.584 0.217 0.000 1.206 171 A CA -0.402 51.800 52.037 0.274 0.000 0.835 171 A CB 0.671 19.859 19.000 0.314 0.000 1.164 171 A HN 0.722 nan 8.150 nan 0.000 0.505 172 V N -0.174 119.859 119.914 0.198 0.000 3.078 172 V HA 0.699 4.816 4.120 -0.004 0.000 0.311 172 V C 0.412 176.592 176.094 0.143 0.000 1.138 172 V CA -0.976 61.431 62.300 0.178 0.000 1.007 172 V CB 0.479 32.425 31.823 0.206 0.000 1.045 172 V HN 1.452 nan 8.190 nan 0.000 0.432 173 C N 1.502 120.869 119.300 0.111 0.000 2.553 173 C HA 0.592 5.049 4.460 -0.004 0.000 0.345 173 C C 1.975 177.025 174.990 0.100 0.000 1.369 173 C CA 0.062 59.124 59.018 0.073 0.000 2.447 173 C CB 0.509 28.279 27.740 0.050 0.000 2.358 173 C HN 1.184 nan 8.230 nan 0.000 0.676 174 R N 0.379 120.910 120.500 0.052 0.000 2.073 174 R HA -0.107 4.230 4.340 -0.004 0.000 0.234 174 R C 1.675 178.033 176.300 0.096 0.000 1.134 174 R CA 2.347 58.473 56.100 0.042 0.000 0.952 174 R CB -0.455 29.838 30.300 -0.012 0.000 0.850 174 R HN 0.853 nan 8.270 nan 0.000 0.433 175 D N 0.016 120.459 120.400 0.072 0.000 2.104 175 D HA -0.172 4.465 4.640 -0.004 0.000 0.194 175 D C 1.945 178.301 176.300 0.093 0.000 0.994 175 D CA 1.434 55.477 54.000 0.072 0.000 0.830 175 D CB -0.518 40.311 40.800 0.049 0.000 0.959 175 D HN 0.325 nan 8.370 nan 0.000 0.452 176 C N 0.084 119.444 119.300 0.101 0.000 2.425 176 C HA -0.141 4.316 4.460 -0.004 0.000 0.277 176 C C 2.507 177.572 174.990 0.125 0.000 1.280 176 C CA -0.037 59.040 59.018 0.099 0.000 1.744 176 C CB -1.220 26.576 27.740 0.094 0.000 1.989 176 C HN 0.381 nan 8.230 nan 0.000 0.491 177 Y N 2.486 122.812 120.300 0.042 0.000 2.114 177 Y HA -0.226 4.322 4.550 -0.004 0.000 0.282 177 Y C 2.364 178.285 175.900 0.035 0.000 1.165 177 Y CA 1.963 60.089 58.100 0.044 0.000 1.148 177 Y CB -0.320 38.165 38.460 0.042 0.000 0.972 177 Y HN 0.341 nan 8.280 nan 0.000 0.504 178 N N -0.829 118.044 118.700 0.289 0.000 2.270 178 N HA -0.139 4.599 4.740 -0.004 0.000 0.181 178 N C 1.956 177.518 175.510 0.086 0.000 1.016 178 N CA 1.716 54.881 53.050 0.191 0.000 0.870 178 N CB -0.613 37.959 38.487 0.142 0.000 0.979 178 N HN 0.531 nan 8.380 nan 0.000 0.431 179 T N -1.278 113.314 114.554 0.064 0.000 3.067 179 T HA 0.134 4.482 4.350 -0.004 0.000 0.261 179 T C 1.706 176.409 174.700 0.005 0.000 1.110 179 T CA 0.272 62.392 62.100 0.032 0.000 1.113 179 T CB -0.000 68.887 68.868 0.033 0.000 0.917 179 T HN 0.064 nan 8.240 nan 0.000 0.499 180 L N 0.342 121.552 121.223 -0.022 0.000 2.529 180 L HA 0.487 4.824 4.340 -0.004 0.000 0.223 180 L C 1.095 177.902 176.870 -0.105 0.000 1.113 180 L CA 0.283 55.085 54.840 -0.063 0.000 0.861 180 L CB -0.438 41.574 42.059 -0.078 0.000 1.012 180 L HN 0.584 nan 8.230 nan 0.000 0.461 181 K N 0.000 120.334 120.400 -0.110 0.000 2.780 181 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 181 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 181 K CB 0.000 nan 32.500 nan 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543