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 2vwc_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASETFEFQAE ITQLMSLIIN TVYSNKEIFL RELISNASDA LDKIRYKSLS DATA SEQUENCE DPKQLETEPD LFIRITPKPE QKVLEIRDSG IGMTKAELIN NLGTIAKSGT DATA SEQUENCE KAFMEALSAG ADVSMIGQFG VGFYSLFLVA DRVQVISKSN DDEQYIWESN DATA SEQUENCE AGGSFTVTLD EVNERIGRGT ILRLFLKDDQ LEYLEEKRIK EVIKRHSEFV DATA SEQUENCE AYPIQLVVTK EVEK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.610 177.584 0.044 0.000 1.274 2 A CA 0.000 52.052 52.037 0.026 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 S N 1.083 116.799 115.700 0.026 0.000 2.499 3 S HA 0.425 4.893 4.470 -0.004 0.000 0.279 3 S C -0.179 174.414 174.600 -0.012 0.000 1.219 3 S CA -0.299 57.922 58.200 0.035 0.000 1.062 3 S CB 0.749 63.959 63.200 0.017 0.000 0.978 3 S HN 0.565 nan 8.310 nan 0.000 0.489 4 E N 1.691 121.898 120.200 0.013 0.000 2.249 4 E HA 0.338 4.685 4.350 -0.004 0.000 0.280 4 E C -0.605 175.806 176.600 -0.315 0.000 1.016 4 E CA -0.388 55.919 56.400 -0.155 0.000 0.830 4 E CB 1.187 30.852 29.700 -0.059 0.000 1.081 4 E HN 0.397 nan 8.360 nan 0.000 0.395 5 T N 2.955 117.148 114.554 -0.601 0.000 2.823 5 T HA 0.511 4.858 4.350 -0.004 0.000 0.279 5 T C -0.854 173.230 174.700 -1.026 0.000 0.998 5 T CA -0.515 61.230 62.100 -0.593 0.000 0.994 5 T CB 0.336 68.996 68.868 -0.346 0.000 0.960 5 T HN 0.205 nan 8.240 nan 0.000 0.448 6 F N 0.996 120.541 119.950 -0.676 0.000 2.563 6 F HA 0.448 4.972 4.527 -0.005 0.000 0.316 6 F C 0.475 175.846 175.800 -0.716 0.000 1.076 6 F CA -1.272 56.264 58.000 -0.773 0.000 0.921 6 F CB 1.446 39.754 39.000 -1.154 0.000 1.209 6 F HN 0.295 nan 8.300 nan 0.000 0.462 7 E N 1.667 121.750 120.200 -0.194 0.000 2.331 7 E HA 0.222 4.569 4.350 -0.004 0.000 0.272 7 E C -0.852 175.786 176.600 0.063 0.000 1.036 7 E CA -0.375 55.995 56.400 -0.050 0.000 0.864 7 E CB 0.981 30.693 29.700 0.019 0.000 1.035 7 E HN 0.367 nan 8.360 nan 0.000 0.408 8 F N 1.582 121.667 119.950 0.226 0.000 2.471 8 F HA -0.024 4.501 4.527 -0.005 0.000 0.353 8 F C 1.620 177.524 175.800 0.174 0.000 1.113 8 F CA 0.180 58.363 58.000 0.305 0.000 1.262 8 F CB 0.632 39.790 39.000 0.263 0.000 1.146 8 F HN 0.139 nan 8.300 nan 0.000 0.578 9 Q N 2.747 122.772 119.800 0.376 0.000 2.286 9 Q HA 0.023 4.360 4.340 -0.004 0.000 0.290 9 Q C 0.994 177.099 176.000 0.175 0.000 1.049 9 Q CA 0.347 56.282 55.803 0.219 0.000 0.923 9 Q CB 1.293 30.137 28.738 0.176 0.000 1.183 9 Q HN 0.950 nan 8.270 nan 0.000 0.383 10 A N 5.511 128.398 122.820 0.111 0.000 1.915 10 A HA -0.260 4.057 4.320 -0.004 0.000 0.220 10 A C 1.538 179.136 177.584 0.023 0.000 1.198 10 A CA 2.039 54.115 52.037 0.064 0.000 0.647 10 A CB -0.305 18.721 19.000 0.042 0.000 0.825 10 A HN 0.853 nan 8.150 nan 0.000 0.456 11 E N -0.182 120.029 120.200 0.019 0.000 2.150 11 E HA -0.104 4.243 4.350 -0.004 0.000 0.193 11 E C 1.949 178.509 176.600 -0.067 0.000 0.985 11 E CA 1.003 57.394 56.400 -0.016 0.000 0.814 11 E CB -0.485 29.216 29.700 0.003 0.000 0.752 11 E HN 0.783 nan 8.360 nan 0.000 0.466 12 I N 1.084 121.615 120.570 -0.065 0.000 2.353 12 I HA -0.185 3.982 4.170 -0.004 0.000 0.248 12 I C 2.146 178.063 176.117 -0.332 0.000 1.119 12 I CA 1.071 62.239 61.300 -0.219 0.000 1.417 12 I CB -0.360 37.582 38.000 -0.096 0.000 1.078 12 I HN 0.032 nan 8.210 nan 0.000 0.421 13 T N 0.340 114.773 114.554 -0.202 0.000 2.777 13 T HA -0.190 4.157 4.350 -0.004 0.000 0.266 13 T C 1.874 176.456 174.700 -0.196 0.000 1.040 13 T CA 1.265 63.228 62.100 -0.228 0.000 1.141 13 T CB -0.196 68.632 68.868 -0.067 0.000 0.868 13 T HN 0.407 nan 8.240 nan 0.000 0.444 14 Q N 0.264 119.982 119.800 -0.136 0.000 2.061 14 Q HA -0.093 4.244 4.340 -0.004 0.000 0.204 14 Q C 2.377 178.292 176.000 -0.143 0.000 0.984 14 Q CA 1.220 56.952 55.803 -0.119 0.000 0.846 14 Q CB -0.414 28.274 28.738 -0.084 0.000 0.902 14 Q HN 0.337 nan 8.270 nan 0.000 0.421 15 L N 0.404 121.531 121.223 -0.160 0.000 2.017 15 L HA -0.174 4.163 4.340 -0.004 0.000 0.208 15 L C 2.200 178.984 176.870 -0.144 0.000 1.073 15 L CA 1.745 56.507 54.840 -0.130 0.000 0.745 15 L CB -0.351 41.625 42.059 -0.138 0.000 0.894 15 L HN 0.227 nan 8.230 nan 0.000 0.432 16 M N -1.437 118.006 119.600 -0.261 0.000 2.108 16 M HA -0.241 4.236 4.480 -0.004 0.000 0.261 16 M C 2.520 178.657 176.300 -0.272 0.000 1.066 16 M CA 2.041 57.145 55.300 -0.326 0.000 1.107 16 M CB -0.539 31.700 32.600 -0.601 0.000 1.356 16 M HN 0.423 nan 8.290 nan 0.000 0.406 17 S N 0.586 116.149 115.700 -0.230 0.000 2.368 17 S HA -0.064 4.403 4.470 -0.004 0.000 0.224 17 S C 1.801 176.321 174.600 -0.133 0.000 1.029 17 S CA 0.942 59.039 58.200 -0.171 0.000 0.988 17 S CB -0.198 62.916 63.200 -0.143 0.000 0.838 17 S HN 0.377 nan 8.310 nan 0.000 0.462 18 L N 0.691 121.836 121.223 -0.129 0.000 2.012 18 L HA -0.130 4.208 4.340 -0.004 0.000 0.210 18 L C 2.291 179.090 176.870 -0.117 0.000 1.073 18 L CA 1.512 56.271 54.840 -0.134 0.000 0.748 18 L CB -0.455 41.519 42.059 -0.143 0.000 0.891 18 L HN 0.390 nan 8.230 nan 0.000 0.431 19 I N -0.733 119.803 120.570 -0.056 0.000 2.286 19 I HA -0.298 3.869 4.170 -0.004 0.000 0.245 19 I C 2.403 178.530 176.117 0.018 0.000 1.104 19 I CA 1.165 62.472 61.300 0.012 0.000 1.397 19 I CB -0.026 38.050 38.000 0.126 0.000 1.072 19 I HN 0.199 nan 8.210 nan 0.000 0.417 20 I N 0.826 121.393 120.570 -0.005 0.000 2.439 20 I HA -0.189 3.978 4.170 -0.004 0.000 0.251 20 I C 0.634 176.743 176.117 -0.013 0.000 1.139 20 I CA 1.219 62.529 61.300 0.016 0.000 1.438 20 I CB -0.017 37.961 38.000 -0.036 0.000 1.085 20 I HN 0.295 nan 8.210 nan 0.000 0.427 21 N N 1.220 119.888 118.700 -0.052 0.000 2.839 21 N HA 0.083 4.821 4.740 -0.004 0.000 0.314 21 N C -0.484 174.971 175.510 -0.091 0.000 1.449 21 N CA 0.141 53.157 53.050 -0.057 0.000 1.050 21 N CB 0.677 39.125 38.487 -0.065 0.000 1.364 21 N HN 0.040 nan 8.380 nan 0.000 0.512 22 T N 0.206 114.707 114.554 -0.088 0.000 2.791 22 T HA 0.099 4.447 4.350 -0.004 0.000 0.288 22 T C 1.381 176.076 174.700 -0.007 0.000 0.999 22 T CA -0.561 61.440 62.100 -0.165 0.000 0.952 22 T CB 1.096 69.758 68.868 -0.344 0.000 0.938 22 T HN 0.105 nan 8.240 nan 0.000 0.444 23 V N 5.886 125.843 119.914 0.071 0.000 3.099 23 V HA 0.004 4.122 4.120 -0.004 0.000 0.269 23 V C 0.591 176.851 176.094 0.277 0.000 1.150 23 V CA 1.036 63.440 62.300 0.173 0.000 1.165 23 V CB -1.273 30.661 31.823 0.185 0.000 0.756 23 V HN 0.742 nan 8.190 nan 0.000 0.527 24 Y N 1.511 121.830 120.300 0.032 0.000 2.459 24 Y HA 0.372 4.919 4.550 -0.005 0.000 0.349 24 Y C 1.392 177.322 175.900 0.050 0.000 1.266 24 Y CA -0.267 57.855 58.100 0.037 0.000 1.483 24 Y CB 0.170 38.652 38.460 0.035 0.000 1.362 24 Y HN 0.249 nan 8.280 nan 0.000 0.628 25 S N 0.573 116.357 115.700 0.140 0.000 2.686 25 S HA 0.142 4.610 4.470 -0.004 0.000 0.270 25 S C 0.297 174.968 174.600 0.119 0.000 1.194 25 S CA -0.546 57.712 58.200 0.098 0.000 0.990 25 S CB 0.299 63.519 63.200 0.033 0.000 1.029 25 S HN 0.760 nan 8.310 nan 0.000 0.560 26 N N 0.160 118.926 118.700 0.111 0.000 2.740 26 N HA -0.151 4.586 4.740 -0.004 0.000 0.248 26 N C 0.289 175.871 175.510 0.120 0.000 1.062 26 N CA 0.493 53.608 53.050 0.108 0.000 0.704 26 N CB -1.004 37.529 38.487 0.076 0.000 0.968 26 N HN 0.579 nan 8.380 nan 0.000 0.547 27 K N 0.102 120.600 120.400 0.163 0.000 2.283 27 K HA -0.153 4.164 4.320 -0.004 0.000 0.202 27 K C 1.649 178.369 176.600 0.199 0.000 1.048 27 K CA 1.294 57.683 56.287 0.170 0.000 0.948 27 K CB -0.025 32.578 32.500 0.173 0.000 0.742 27 K HN 0.683 nan 8.250 nan 0.000 0.458 28 E N 1.808 122.128 120.200 0.199 0.000 2.273 28 E HA -0.240 4.108 4.350 -0.004 0.000 0.198 28 E C 1.789 178.305 176.600 -0.139 0.000 1.002 28 E CA 1.431 57.888 56.400 0.095 0.000 0.828 28 E CB -0.759 29.069 29.700 0.215 0.000 0.747 28 E HN 0.489 nan 8.360 nan 0.000 0.491 29 I N 0.143 120.646 120.570 -0.111 0.000 2.530 29 I HA -0.168 3.999 4.170 -0.004 0.000 0.257 29 I C 2.373 178.372 176.117 -0.198 0.000 1.179 29 I CA 1.110 62.278 61.300 -0.221 0.000 1.440 29 I CB -0.997 36.913 38.000 -0.151 0.000 1.087 29 I HN 0.199 nan 8.210 nan 0.000 0.440 30 F N 0.904 120.747 119.950 -0.179 0.000 2.192 30 F HA -0.165 4.359 4.527 -0.005 0.000 0.301 30 F C 1.902 177.590 175.800 -0.187 0.000 1.079 30 F CA 1.461 59.345 58.000 -0.193 0.000 1.303 30 F CB -0.974 37.881 39.000 -0.241 0.000 1.024 30 F HN 0.182 nan 8.300 nan 0.000 0.494 31 L N 1.043 121.361 121.223 -1.509 0.000 2.072 31 L HA -0.029 4.308 4.340 -0.004 0.000 0.205 31 L C 2.784 179.378 176.870 -0.459 0.000 1.079 31 L CA 1.477 55.639 54.840 -1.131 0.000 0.752 31 L CB -0.983 40.452 42.059 -1.040 0.000 0.906 31 L HN 0.222 nan 8.230 nan 0.000 0.436 32 R N -0.261 120.038 120.500 -0.336 0.000 2.103 32 R HA -0.183 4.154 4.340 -0.004 0.000 0.242 32 R C 1.966 178.191 176.300 -0.124 0.000 1.142 32 R CA 1.738 57.741 56.100 -0.162 0.000 0.960 32 R CB -0.213 30.009 30.300 -0.130 0.000 0.858 32 R HN 0.436 nan 8.270 nan 0.000 0.439 33 E N 0.590 120.707 120.200 -0.140 0.000 2.106 33 E HA -0.124 4.224 4.350 -0.004 0.000 0.192 33 E C 2.148 178.707 176.600 -0.069 0.000 0.984 33 E CA 0.852 57.202 56.400 -0.082 0.000 0.806 33 E CB -0.179 29.481 29.700 -0.067 0.000 0.750 33 E HN 0.411 nan 8.360 nan 0.000 0.458 34 L N 0.197 121.360 121.223 -0.099 0.000 2.179 34 L HA -0.021 4.316 4.340 -0.004 0.000 0.208 34 L C 2.470 179.307 176.870 -0.056 0.000 1.096 34 L CA 0.517 55.319 54.840 -0.063 0.000 0.779 34 L CB -0.307 41.718 42.059 -0.057 0.000 0.922 34 L HN 0.060 nan 8.230 nan 0.000 0.443 35 I N -0.664 119.861 120.570 -0.075 0.000 2.252 35 I HA -0.244 3.924 4.170 -0.004 0.000 0.245 35 I C 2.634 178.743 176.117 -0.013 0.000 1.102 35 I CA 0.971 62.247 61.300 -0.040 0.000 1.385 35 I CB -0.156 37.819 38.000 -0.042 0.000 1.064 35 I HN 0.140 nan 8.210 nan 0.000 0.414 36 S N 0.718 116.408 115.700 -0.017 0.000 2.356 36 S HA -0.193 4.274 4.470 -0.004 0.000 0.223 36 S C 1.681 176.276 174.600 -0.008 0.000 1.032 36 S CA 1.750 59.950 58.200 0.000 0.000 1.005 36 S CB -0.601 62.596 63.200 -0.005 0.000 0.867 36 S HN 0.504 nan 8.310 nan 0.000 0.449 37 N N 1.371 120.058 118.700 -0.022 0.000 2.120 37 N HA -0.085 4.652 4.740 -0.004 0.000 0.188 37 N C 1.987 177.464 175.510 -0.055 0.000 1.024 37 N CA 0.968 53.997 53.050 -0.035 0.000 0.852 37 N CB -0.252 38.222 38.487 -0.022 0.000 1.003 37 N HN 0.395 nan 8.380 nan 0.000 0.424 38 A N 0.611 123.399 122.820 -0.054 0.000 1.902 38 A HA -0.171 4.146 4.320 -0.004 0.000 0.217 38 A C 2.313 179.828 177.584 -0.115 0.000 1.181 38 A CA 1.752 53.735 52.037 -0.089 0.000 0.623 38 A CB -0.826 18.131 19.000 -0.072 0.000 0.818 38 A HN 0.290 nan 8.150 nan 0.000 0.443 39 S N -0.384 115.295 115.700 -0.035 0.000 2.382 39 S HA -0.221 4.246 4.470 -0.004 0.000 0.228 39 S C 1.814 176.430 174.600 0.026 0.000 1.027 39 S CA 1.891 60.120 58.200 0.049 0.000 0.991 39 S CB -0.480 62.818 63.200 0.163 0.000 0.823 39 S HN 0.646 nan 8.310 nan 0.000 0.469 40 D N 0.567 120.962 120.400 -0.008 0.000 2.144 40 D HA 0.007 4.645 4.640 -0.004 0.000 0.199 40 D C 1.947 178.208 176.300 -0.065 0.000 0.984 40 D CA 1.334 55.319 54.000 -0.025 0.000 0.834 40 D CB -0.381 40.396 40.800 -0.039 0.000 0.955 40 D HN 0.458 nan 8.370 nan 0.000 0.465 41 A N -0.299 122.457 122.820 -0.106 0.000 1.968 41 A HA 0.007 4.324 4.320 -0.004 0.000 0.217 41 A C 2.268 179.748 177.584 -0.173 0.000 1.169 41 A CA 0.664 52.622 52.037 -0.133 0.000 0.638 41 A CB -0.594 18.319 19.000 -0.146 0.000 0.812 41 A HN 0.346 nan 8.150 nan 0.000 0.446 42 L N -0.549 120.512 121.223 -0.269 0.000 2.072 42 L HA -0.148 4.189 4.340 -0.004 0.000 0.205 42 L C 2.010 178.771 176.870 -0.182 0.000 1.079 42 L CA 1.186 55.764 54.840 -0.436 0.000 0.752 42 L CB -0.514 40.885 42.059 -1.099 0.000 0.906 42 L HN 0.253 nan 8.230 nan 0.000 0.436 43 D N 0.140 120.538 120.400 -0.004 0.000 2.104 43 D HA -0.179 4.458 4.640 -0.004 0.000 0.194 43 D C 2.194 178.544 176.300 0.082 0.000 0.994 43 D CA 1.090 55.166 54.000 0.126 0.000 0.830 43 D CB -0.087 40.774 40.800 0.101 0.000 0.959 43 D HN 0.159 nan 8.370 nan 0.000 0.452 44 K N 0.311 120.717 120.400 0.011 0.000 2.026 44 K HA -0.114 4.203 4.320 -0.004 0.000 0.208 44 K C 2.219 178.850 176.600 0.051 0.000 1.048 44 K CA 0.351 56.648 56.287 0.017 0.000 0.929 44 K CB -0.560 31.919 32.500 -0.035 0.000 0.713 44 K HN 0.185 nan 8.250 nan 0.000 0.439 45 I N 1.558 122.127 120.570 -0.001 0.000 2.394 45 I HA -0.191 3.976 4.170 -0.004 0.000 0.251 45 I C 2.520 178.654 176.117 0.029 0.000 1.136 45 I CA 1.184 62.481 61.300 -0.005 0.000 1.425 45 I CB -0.213 37.751 38.000 -0.059 0.000 1.079 45 I HN 0.065 nan 8.210 nan 0.000 0.425 46 R N -1.163 119.370 120.500 0.055 0.000 2.090 46 R HA -0.223 4.114 4.340 -0.004 0.000 0.228 46 R C 2.441 178.801 176.300 0.099 0.000 1.110 46 R CA 1.548 57.699 56.100 0.084 0.000 0.973 46 R CB -0.596 29.790 30.300 0.142 0.000 0.869 46 R HN 0.439 nan 8.270 nan 0.000 0.440 47 Y N 1.408 121.717 120.300 0.015 0.000 2.163 47 Y HA -0.190 4.357 4.550 -0.005 0.000 0.288 47 Y C 2.324 178.224 175.900 -0.001 0.000 1.136 47 Y CA 2.091 60.196 58.100 0.008 0.000 1.147 47 Y CB -0.085 38.379 38.460 0.006 0.000 0.987 47 Y HN -0.016 nan 8.280 nan 0.000 0.509 48 K N -0.323 120.190 120.400 0.189 0.000 2.089 48 K HA -0.208 4.109 4.320 -0.004 0.000 0.210 48 K C 2.010 178.603 176.600 -0.011 0.000 1.048 48 K CA 2.006 58.342 56.287 0.081 0.000 0.926 48 K CB -0.358 32.185 32.500 0.071 0.000 0.714 48 K HN 0.284 nan 8.250 nan 0.000 0.448 49 S N 1.100 116.794 115.700 -0.011 0.000 2.481 49 S HA -0.002 4.465 4.470 -0.004 0.000 0.231 49 S C 1.676 176.242 174.600 -0.057 0.000 0.996 49 S CA 0.559 58.744 58.200 -0.025 0.000 0.942 49 S CB -0.137 63.058 63.200 -0.007 0.000 0.768 49 S HN 0.272 nan 8.310 nan 0.000 0.520 50 L N 0.660 121.816 121.223 -0.112 0.000 2.129 50 L HA -0.110 4.227 4.340 -0.004 0.000 0.212 50 L C 1.840 178.639 176.870 -0.118 0.000 1.087 50 L CA 1.017 55.768 54.840 -0.148 0.000 0.757 50 L CB -0.280 41.607 42.059 -0.287 0.000 0.896 50 L HN 0.234 nan 8.230 nan 0.000 0.434 51 S N -2.646 112.989 115.700 -0.107 0.000 2.603 51 S HA 0.081 4.548 4.470 -0.004 0.000 0.232 51 S C 0.022 174.597 174.600 -0.042 0.000 1.016 51 S CA -0.186 57.971 58.200 -0.072 0.000 0.976 51 S CB 0.484 63.639 63.200 -0.074 0.000 0.921 51 S HN 0.243 nan 8.310 nan 0.000 0.516 52 D N 0.870 121.248 120.400 -0.037 0.000 2.978 52 D HA 0.275 4.913 4.640 -0.004 0.000 0.268 52 D C -2.456 173.833 176.300 -0.017 0.000 1.252 52 D CA -1.534 52.454 54.000 -0.020 0.000 0.771 52 D CB 0.899 41.691 40.800 -0.013 0.000 1.361 52 D HN -0.086 nan 8.370 nan 0.000 0.558 53 P HA -0.125 nan 4.420 nan 0.000 0.218 53 P C 1.315 178.611 177.300 -0.006 0.000 1.146 53 P CA 0.875 63.968 63.100 -0.012 0.000 0.813 53 P CB 0.425 32.118 31.700 -0.012 0.000 0.778 54 K N -0.340 120.057 120.400 -0.005 0.000 2.280 54 K HA -0.145 4.173 4.320 -0.004 0.000 0.202 54 K C 2.113 178.713 176.600 -0.001 0.000 1.047 54 K CA 0.899 57.185 56.287 -0.002 0.000 0.942 54 K CB -0.152 32.347 32.500 -0.001 0.000 0.739 54 K HN 0.085 nan 8.250 nan 0.000 0.457 55 Q N 0.161 119.959 119.800 -0.003 0.000 2.226 55 Q HA -0.138 4.199 4.340 -0.004 0.000 0.204 55 Q C 1.956 177.953 176.000 -0.005 0.000 0.975 55 Q CA 1.015 56.816 55.803 -0.004 0.000 0.866 55 Q CB 0.000 28.736 28.738 -0.005 0.000 0.915 55 Q HN 0.408 nan 8.270 nan 0.000 0.440 56 L N 0.472 121.693 121.223 -0.003 0.000 2.291 56 L HA -0.122 4.215 4.340 -0.004 0.000 0.214 56 L C 2.017 178.891 176.870 0.006 0.000 1.120 56 L CA 0.666 55.505 54.840 -0.001 0.000 0.799 56 L CB -0.198 41.865 42.059 0.006 0.000 0.925 56 L HN 0.217 nan 8.230 nan 0.000 0.446 57 E N -0.332 119.871 120.200 0.007 0.000 2.265 57 E HA -0.191 4.157 4.350 -0.004 0.000 0.196 57 E C 1.959 178.567 176.600 0.013 0.000 0.996 57 E CA 1.657 58.063 56.400 0.011 0.000 0.832 57 E CB -0.007 29.698 29.700 0.009 0.000 0.756 57 E HN 0.587 nan 8.360 nan 0.000 0.491 58 T N -1.191 113.368 114.554 0.010 0.000 3.035 58 T HA -0.108 4.240 4.350 -0.004 0.000 0.268 58 T C 0.782 175.494 174.700 0.021 0.000 1.109 58 T CA 0.831 62.938 62.100 0.012 0.000 1.119 58 T CB 0.168 69.039 68.868 0.006 0.000 0.900 58 T HN -0.051 nan 8.240 nan 0.000 0.503 59 E N 0.903 121.116 120.200 0.021 0.000 2.683 59 E HA 0.282 4.629 4.350 -0.004 0.000 0.389 59 E C -2.735 173.891 176.600 0.043 0.000 1.040 59 E CA -1.430 54.996 56.400 0.043 0.000 0.739 59 E CB 1.013 30.730 29.700 0.029 0.000 1.597 59 E HN -0.019 nan 8.360 nan 0.000 0.381 60 P HA 0.076 nan 4.420 nan 0.000 0.229 60 P C -0.388 176.959 177.300 0.077 0.000 1.160 60 P CA 0.429 63.560 63.100 0.051 0.000 0.777 60 P CB 0.295 32.022 31.700 0.045 0.000 0.814 61 D N 0.211 120.689 120.400 0.131 0.000 2.249 61 D HA 0.263 4.900 4.640 -0.004 0.000 0.246 61 D C 0.045 176.471 176.300 0.210 0.000 1.114 61 D CA -0.105 54.018 54.000 0.206 0.000 0.854 61 D CB 0.878 41.842 40.800 0.273 0.000 1.132 61 D HN 0.024 nan 8.370 nan 0.000 0.461 62 L N 4.032 125.347 121.223 0.153 0.000 2.265 62 L HA 0.516 4.853 4.340 -0.004 0.000 0.289 62 L C -0.426 176.520 176.870 0.128 0.000 1.033 62 L CA -0.851 53.983 54.840 -0.011 0.000 0.814 62 L CB -0.006 42.055 42.059 0.002 0.000 1.203 62 L HN 0.293 nan 8.230 nan 0.000 0.423 63 F N 1.854 121.784 119.950 -0.033 0.000 2.686 63 F HA 0.766 5.291 4.527 -0.004 0.000 0.311 63 F C -1.199 174.582 175.800 -0.032 0.000 1.128 63 F CA -1.271 56.735 58.000 0.010 0.000 0.946 63 F CB 1.203 40.212 39.000 0.015 0.000 1.336 63 F HN 0.070 nan 8.300 nan 0.000 0.457 64 I N 2.152 122.864 120.570 0.238 0.000 2.433 64 I HA 0.576 4.743 4.170 -0.004 0.000 0.292 64 I C -0.670 175.612 176.117 0.275 0.000 1.001 64 I CA -0.729 60.663 61.300 0.154 0.000 1.119 64 I CB 2.133 40.179 38.000 0.078 0.000 1.289 64 I HN 0.736 nan 8.210 nan 0.000 0.438 65 R N 6.830 127.485 120.500 0.259 0.000 2.538 65 R HA 0.666 5.003 4.340 -0.004 0.000 0.292 65 R C -1.798 174.566 176.300 0.106 0.000 1.008 65 R CA -0.545 55.669 56.100 0.190 0.000 0.896 65 R CB 1.597 32.032 30.300 0.224 0.000 1.187 65 R HN 0.612 nan 8.270 nan 0.000 0.440 66 I N 3.310 123.919 120.570 0.065 0.000 2.362 66 I HA 0.316 4.483 4.170 -0.004 0.000 0.289 66 I C -0.540 175.599 176.117 0.036 0.000 0.994 66 I CA -0.612 60.716 61.300 0.047 0.000 1.158 66 I CB 2.392 40.416 38.000 0.039 0.000 1.315 66 I HN 0.548 nan 8.210 nan 0.000 0.451 67 T N 6.847 121.419 114.554 0.030 0.000 2.934 67 T HA 0.323 4.670 4.350 -0.004 0.000 0.328 67 T C -2.612 172.095 174.700 0.012 0.000 1.068 67 T CA -1.335 60.775 62.100 0.017 0.000 1.018 67 T CB 1.167 70.041 68.868 0.011 0.000 1.009 67 T HN 0.272 nan 8.240 nan 0.000 0.471 68 P HA 0.221 nan 4.420 nan 0.000 0.271 68 P C -0.609 176.690 177.300 -0.001 0.000 1.220 68 P CA -0.402 62.707 63.100 0.016 0.000 0.768 68 P CB 0.720 32.437 31.700 0.027 0.000 0.848 69 K N 4.885 125.275 120.400 -0.016 0.000 2.606 69 K HA 0.241 4.558 4.320 -0.004 0.000 0.196 69 K C -2.004 174.588 176.600 -0.013 0.000 1.048 69 K CA -1.639 54.636 56.287 -0.020 0.000 1.017 69 K CB 1.282 33.758 32.500 -0.040 0.000 1.413 69 K HN 0.198 nan 8.250 nan 0.000 0.568 70 P HA -0.247 nan 4.420 nan 0.000 0.216 70 P C 1.163 178.469 177.300 0.010 0.000 1.150 70 P CA 1.196 64.300 63.100 0.006 0.000 0.843 70 P CB 0.359 32.063 31.700 0.007 0.000 0.787 71 E N -0.294 119.912 120.200 0.011 0.000 2.106 71 E HA -0.219 4.128 4.350 -0.004 0.000 0.192 71 E C 1.583 178.201 176.600 0.030 0.000 0.984 71 E CA 1.010 57.422 56.400 0.019 0.000 0.806 71 E CB -0.142 29.569 29.700 0.019 0.000 0.750 71 E HN 0.246 nan 8.360 nan 0.000 0.458 72 Q N 0.042 119.857 119.800 0.024 0.000 2.425 72 Q HA 0.093 4.431 4.340 -0.004 0.000 0.204 72 Q C -0.311 175.716 176.000 0.044 0.000 0.933 72 Q CA 0.178 56.008 55.803 0.045 0.000 0.939 72 Q CB 0.403 29.156 28.738 0.025 0.000 1.044 72 Q HN 0.097 nan 8.270 nan 0.000 0.513 73 K N -0.409 120.003 120.400 0.019 0.000 3.150 73 K HA -0.164 4.153 4.320 -0.004 0.000 0.267 73 K C -1.154 175.427 176.600 -0.031 0.000 1.028 73 K CA 0.093 56.391 56.287 0.018 0.000 0.753 73 K CB -1.975 30.558 32.500 0.055 0.000 1.288 73 K HN 0.027 nan 8.250 nan 0.000 0.473 74 V N 0.983 120.836 119.914 -0.102 0.000 2.715 74 V HA 0.589 4.706 4.120 -0.004 0.000 0.310 74 V C -0.545 175.472 176.094 -0.129 0.000 1.054 74 V CA -0.973 61.186 62.300 -0.235 0.000 0.928 74 V CB 1.892 33.487 31.823 -0.381 0.000 1.007 74 V HN 0.256 nan 8.190 nan 0.000 0.437 75 L N 4.003 125.150 121.223 -0.127 0.000 2.381 75 L HA 0.620 4.957 4.340 -0.004 0.000 0.274 75 L C -0.457 176.381 176.870 -0.053 0.000 0.988 75 L CA 0.115 54.930 54.840 -0.041 0.000 0.824 75 L CB 1.849 43.931 42.059 0.038 0.000 1.263 75 L HN 0.691 nan 8.230 nan 0.000 0.410 76 E N 5.321 125.506 120.200 -0.026 0.000 2.171 76 E HA 0.457 4.804 4.350 -0.004 0.000 0.271 76 E C -1.116 175.497 176.600 0.021 0.000 0.916 76 E CA -0.534 55.858 56.400 -0.013 0.000 0.774 76 E CB 2.851 32.542 29.700 -0.015 0.000 1.128 76 E HN 0.607 nan 8.360 nan 0.000 0.403 77 I N 2.972 123.557 120.570 0.026 0.000 2.411 77 I HA 0.340 4.508 4.170 -0.004 0.000 0.284 77 I C -0.873 175.262 176.117 0.031 0.000 1.012 77 I CA -0.571 60.748 61.300 0.032 0.000 1.119 77 I CB 0.585 38.597 38.000 0.021 0.000 1.261 77 I HN 0.413 nan 8.210 nan 0.000 0.448 78 R N 5.513 126.046 120.500 0.054 0.000 2.664 78 R HA 0.566 4.903 4.340 -0.004 0.000 0.286 78 R C -1.560 174.736 176.300 -0.006 0.000 0.967 78 R CA -0.479 55.652 56.100 0.051 0.000 0.933 78 R CB 1.528 31.906 30.300 0.130 0.000 1.146 78 R HN 0.817 nan 8.270 nan 0.000 0.468 79 D N 0.124 120.448 120.400 -0.127 0.000 2.601 79 D HA 0.169 4.806 4.640 -0.004 0.000 0.230 79 D C -0.833 175.185 176.300 -0.469 0.000 1.106 79 D CA -0.842 52.969 54.000 -0.315 0.000 0.873 79 D CB 2.085 42.738 40.800 -0.245 0.000 1.515 79 D HN 0.358 nan 8.370 nan 0.000 0.468 80 S N -0.044 115.192 115.700 -0.773 0.000 2.519 80 S HA 0.498 4.965 4.470 -0.004 0.000 0.245 80 S C 0.840 175.209 174.600 -0.385 0.000 1.152 80 S CA -0.635 57.207 58.200 -0.596 0.000 1.175 80 S CB -0.192 62.531 63.200 -0.795 0.000 0.829 80 S HN 0.668 nan 8.310 nan 0.000 0.472 81 G N 1.222 109.830 108.800 -0.321 0.000 2.485 81 G HA2 0.411 4.369 3.960 -0.004 0.000 0.260 81 G HA3 0.411 4.369 3.960 -0.004 0.000 0.260 81 G C 0.737 175.540 174.900 -0.161 0.000 1.459 81 G CA -0.594 44.359 45.100 -0.245 0.000 1.060 81 G HN 0.447 nan 8.290 nan 0.000 0.546 82 I N -0.185 120.309 120.570 -0.125 0.000 2.493 82 I HA 0.159 4.326 4.170 -0.004 0.000 0.254 82 I C 1.417 177.488 176.117 -0.077 0.000 1.160 82 I CA 1.556 62.805 61.300 -0.086 0.000 1.445 82 I CB -0.509 37.450 38.000 -0.068 0.000 1.086 82 I HN 0.951 nan 8.210 nan 0.000 0.433 83 G N 0.887 109.632 108.800 -0.092 0.000 2.855 83 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.352 83 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.352 83 G C -0.513 174.341 174.900 -0.076 0.000 1.415 83 G CA -0.138 44.917 45.100 -0.075 0.000 0.871 83 G HN 0.274 nan 8.290 nan 0.000 0.543 84 M N 0.962 120.521 119.600 -0.068 0.000 2.393 84 M HA 0.473 4.951 4.480 -0.004 0.000 0.299 84 M C 0.833 177.107 176.300 -0.044 0.000 1.103 84 M CA -0.354 54.895 55.300 -0.085 0.000 0.910 84 M CB 2.547 35.059 32.600 -0.146 0.000 1.659 84 M HN 1.087 nan 8.290 nan 0.000 0.445 85 T N -1.621 112.900 114.554 -0.054 0.000 2.726 85 T HA 0.211 4.558 4.350 -0.004 0.000 0.294 85 T C 1.014 175.635 174.700 -0.131 0.000 1.013 85 T CA -0.475 61.598 62.100 -0.045 0.000 0.996 85 T CB 1.097 69.935 68.868 -0.049 0.000 1.016 85 T HN 0.831 nan 8.240 nan 0.000 0.529 86 K N 0.398 120.638 120.400 -0.268 0.000 2.044 86 K HA -0.164 4.154 4.320 -0.004 0.000 0.210 86 K C 2.476 178.895 176.600 -0.302 0.000 1.049 86 K CA 1.494 57.471 56.287 -0.517 0.000 0.927 86 K CB -0.943 30.984 32.500 -0.954 0.000 0.713 86 K HN 0.741 nan 8.250 nan 0.000 0.443 87 A N 1.098 123.787 122.820 -0.217 0.000 1.933 87 A HA -0.194 4.123 4.320 -0.004 0.000 0.218 87 A C 1.842 179.330 177.584 -0.160 0.000 1.175 87 A CA 1.739 53.676 52.037 -0.166 0.000 0.628 87 A CB -0.424 18.511 19.000 -0.109 0.000 0.814 87 A HN 0.504 nan 8.150 nan 0.000 0.444 88 E N -0.199 119.908 120.200 -0.154 0.000 2.047 88 E HA -0.122 4.225 4.350 -0.004 0.000 0.191 88 E C 1.956 178.423 176.600 -0.223 0.000 0.987 88 E CA 1.094 57.396 56.400 -0.164 0.000 0.799 88 E CB -0.286 29.326 29.700 -0.147 0.000 0.752 88 E HN 0.629 nan 8.360 nan 0.000 0.449 89 L N 0.723 121.807 121.223 -0.232 0.000 2.012 89 L HA -0.241 4.096 4.340 -0.004 0.000 0.210 89 L C 2.476 179.190 176.870 -0.259 0.000 1.073 89 L CA 1.157 55.819 54.840 -0.296 0.000 0.748 89 L CB -0.486 41.488 42.059 -0.142 0.000 0.891 89 L HN 0.174 nan 8.230 nan 0.000 0.431 90 I N -0.246 120.217 120.570 -0.178 0.000 2.127 90 I HA -0.332 3.836 4.170 -0.004 0.000 0.241 90 I C 2.229 178.284 176.117 -0.103 0.000 1.075 90 I CA 1.820 63.015 61.300 -0.173 0.000 1.334 90 I CB -0.439 37.270 38.000 -0.485 0.000 1.040 90 I HN 0.349 nan 8.210 nan 0.000 0.405 91 N N 0.351 118.971 118.700 -0.132 0.000 2.109 91 N HA -0.106 4.631 4.740 -0.004 0.000 0.188 91 N C 1.481 176.940 175.510 -0.085 0.000 1.034 91 N CA 0.945 53.947 53.050 -0.080 0.000 0.846 91 N CB -0.037 38.404 38.487 -0.077 0.000 1.010 91 N HN 0.356 nan 8.380 nan 0.000 0.425 92 N N 0.697 119.302 118.700 -0.158 0.000 2.446 92 N HA 0.039 4.776 4.740 -0.004 0.000 0.179 92 N C 0.343 175.696 175.510 -0.263 0.000 1.054 92 N CA 0.456 53.397 53.050 -0.182 0.000 0.905 92 N CB 0.498 38.857 38.487 -0.213 0.000 0.973 92 N HN 0.213 nan 8.380 nan 0.000 0.448 93 L N -0.123 120.871 121.223 -0.381 0.000 3.141 93 L HA 0.335 4.672 4.340 -0.004 0.000 0.263 93 L C 1.031 177.768 176.870 -0.222 0.000 1.312 93 L CA -0.293 54.226 54.840 -0.536 0.000 1.012 93 L CB 0.625 41.889 42.059 -1.325 0.000 1.408 93 L HN 0.115 nan 8.230 nan 0.000 0.559 94 G N -0.654 108.177 108.800 0.051 0.000 3.768 94 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.214 94 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.214 94 G C 1.022 176.133 174.900 0.352 0.000 1.058 94 G CA 0.366 45.643 45.100 0.296 0.000 0.890 94 G HN 0.243 nan 8.290 nan 0.000 0.393 95 T N -0.275 114.444 114.554 0.275 0.000 3.023 95 T HA 0.408 4.755 4.350 -0.004 0.000 0.266 95 T C 1.100 175.888 174.700 0.147 0.000 1.093 95 T CA 0.670 62.901 62.100 0.219 0.000 1.129 95 T CB 0.160 69.122 68.868 0.158 0.000 0.899 95 T HN 0.362 nan 8.240 nan 0.000 0.491 96 I N 1.793 122.433 120.570 0.116 0.000 2.404 96 I HA 0.545 4.713 4.170 -0.004 0.000 0.293 96 I C 0.488 176.658 176.117 0.088 0.000 0.992 96 I CA -1.503 59.845 61.300 0.080 0.000 1.149 96 I CB 1.588 39.612 38.000 0.041 0.000 1.315 96 I HN 0.173 nan 8.210 nan 0.000 0.446 97 A N 7.204 130.070 122.820 0.077 0.000 2.567 97 A HA 0.114 4.431 4.320 -0.004 0.000 0.240 97 A C 0.046 177.669 177.584 0.064 0.000 1.053 97 A CA 0.321 52.401 52.037 0.072 0.000 0.755 97 A CB -0.001 19.034 19.000 0.058 0.000 0.978 97 A HN 0.679 nan 8.150 nan 0.000 0.507 98 K N 2.026 122.469 120.400 0.071 0.000 2.159 98 K HA 0.262 4.579 4.320 -0.004 0.000 0.266 98 K C 1.340 177.985 176.600 0.075 0.000 0.975 98 K CA 0.229 56.559 56.287 0.072 0.000 0.865 98 K CB 1.464 34.020 32.500 0.092 0.000 1.087 98 K HN 0.880 nan 8.250 nan 0.000 0.446 99 S N 1.396 117.137 115.700 0.068 0.000 2.372 99 S HA -0.204 4.263 4.470 -0.004 0.000 0.227 99 S C 1.727 176.396 174.600 0.116 0.000 1.044 99 S CA 1.535 59.779 58.200 0.073 0.000 1.050 99 S CB -0.390 62.841 63.200 0.052 0.000 0.901 99 S HN 0.862 nan 8.310 nan 0.000 0.447 100 G N 0.359 109.250 108.800 0.152 0.000 3.042 100 G HA2 0.192 4.150 3.960 -0.004 0.000 0.212 100 G HA3 0.192 4.150 3.960 -0.004 0.000 0.212 100 G C 1.099 176.157 174.900 0.263 0.000 1.166 100 G CA 0.564 45.827 45.100 0.271 0.000 0.767 100 G HN 0.502 nan 8.290 nan 0.000 0.546 101 T N 0.817 115.465 114.554 0.157 0.000 2.622 101 T HA -0.167 4.181 4.350 -0.004 0.000 0.266 101 T C 2.208 176.965 174.700 0.096 0.000 1.047 101 T CA 1.617 63.784 62.100 0.112 0.000 1.159 101 T CB -0.098 68.795 68.868 0.042 0.000 0.863 101 T HN 0.408 nan 8.240 nan 0.000 0.422 102 K N 0.963 121.407 120.400 0.073 0.000 2.155 102 K HA 0.111 4.428 4.320 -0.004 0.000 0.203 102 K C 2.463 179.084 176.600 0.035 0.000 1.052 102 K CA 0.940 57.248 56.287 0.035 0.000 0.948 102 K CB -0.302 32.217 32.500 0.032 0.000 0.728 102 K HN 0.270 nan 8.250 nan 0.000 0.448 103 A N 0.690 123.581 122.820 0.119 0.000 1.902 103 A HA -0.148 4.170 4.320 -0.004 0.000 0.217 103 A C 1.969 179.526 177.584 -0.045 0.000 1.181 103 A CA 1.237 53.382 52.037 0.180 0.000 0.623 103 A CB -0.793 18.450 19.000 0.405 0.000 0.818 103 A HN 0.513 nan 8.150 nan 0.000 0.443 104 F N 0.440 120.122 119.950 -0.446 0.000 2.102 104 F HA -0.169 4.356 4.527 -0.005 0.000 0.298 104 F C 2.282 177.795 175.800 -0.479 0.000 1.105 104 F CA 1.957 59.364 58.000 -0.988 0.000 1.239 104 F CB -0.411 38.176 39.000 -0.688 0.000 0.991 104 F HN 0.154 nan 8.300 nan 0.000 0.474 105 M N -0.060 119.297 119.600 -0.406 0.000 2.108 105 M HA -0.232 4.246 4.480 -0.004 0.000 0.261 105 M C 2.076 178.173 176.300 -0.338 0.000 1.066 105 M CA 2.005 57.062 55.300 -0.406 0.000 1.107 105 M CB -0.625 31.860 32.600 -0.191 0.000 1.356 105 M HN 0.206 nan 8.290 nan 0.000 0.406 106 E N 0.395 120.460 120.200 -0.225 0.000 2.051 106 E HA -0.157 4.190 4.350 -0.004 0.000 0.192 106 E C 2.123 178.623 176.600 -0.167 0.000 0.991 106 E CA 1.288 57.601 56.400 -0.145 0.000 0.799 106 E CB -0.177 29.488 29.700 -0.058 0.000 0.748 106 E HN 0.507 nan 8.360 nan 0.000 0.449 107 A N 1.483 124.165 122.820 -0.229 0.000 1.865 107 A HA -0.198 4.119 4.320 -0.004 0.000 0.217 107 A C 2.217 179.656 177.584 -0.241 0.000 1.191 107 A CA 1.106 53.033 52.037 -0.183 0.000 0.623 107 A CB -0.836 18.058 19.000 -0.177 0.000 0.826 107 A HN 0.178 nan 8.150 nan 0.000 0.444 108 L N -0.393 120.540 121.223 -0.483 0.000 2.021 108 L HA -0.239 4.098 4.340 -0.004 0.000 0.215 108 L C 2.918 179.666 176.870 -0.203 0.000 1.074 108 L CA 2.021 56.616 54.840 -0.409 0.000 0.760 108 L CB -0.451 41.203 42.059 -0.675 0.000 0.889 108 L HN 0.550 nan 8.230 nan 0.000 0.433 109 S N -0.935 114.642 115.700 -0.206 0.000 2.447 109 S HA -0.080 4.387 4.470 -0.004 0.000 0.233 109 S C 1.711 176.272 174.600 -0.064 0.000 1.006 109 S CA 1.035 59.165 58.200 -0.117 0.000 0.957 109 S CB 0.025 63.154 63.200 -0.118 0.000 0.773 109 S HN 0.473 nan 8.310 nan 0.000 0.507 110 A N -0.630 122.152 122.820 -0.063 0.000 2.267 110 A HA 0.578 4.895 4.320 -0.004 0.000 0.213 110 A C 1.489 179.069 177.584 -0.008 0.000 1.192 110 A CA 0.694 52.715 52.037 -0.025 0.000 0.851 110 A CB -0.335 18.657 19.000 -0.013 0.000 0.881 110 A HN 1.174 nan 8.150 nan 0.000 0.494 111 G N -2.131 106.663 108.800 -0.010 0.000 2.198 111 G HA2 0.247 4.204 3.960 -0.004 0.000 0.156 111 G HA3 0.247 4.204 3.960 -0.004 0.000 0.156 111 G C 0.358 175.274 174.900 0.025 0.000 1.012 111 G CA -0.029 45.080 45.100 0.014 0.000 0.692 111 G HN 1.325 nan 8.290 nan 0.000 0.492 112 A N 0.363 123.188 122.820 0.008 0.000 2.483 112 A HA 0.466 4.784 4.320 -0.004 0.000 0.238 112 A C 0.414 178.046 177.584 0.080 0.000 1.070 112 A CA 0.377 52.441 52.037 0.046 0.000 0.770 112 A CB 0.275 19.295 19.000 0.033 0.000 1.008 112 A HN 0.271 nan 8.150 nan 0.000 0.497 113 D N 1.552 122.026 120.400 0.123 0.000 2.425 113 D HA 0.121 4.759 4.640 -0.004 0.000 0.247 113 D C 1.437 177.872 176.300 0.224 0.000 1.147 113 D CA -0.004 54.083 54.000 0.145 0.000 0.879 113 D CB 1.137 42.011 40.800 0.124 0.000 1.179 113 D HN 0.216 nan 8.370 nan 0.000 0.456 114 V N 3.309 123.372 119.914 0.248 0.000 2.546 114 V HA -0.295 3.822 4.120 -0.004 0.000 0.254 114 V C 2.394 178.653 176.094 0.276 0.000 1.076 114 V CA 2.123 64.626 62.300 0.339 0.000 1.087 114 V CB -0.781 31.215 31.823 0.288 0.000 0.674 114 V HN 0.649 nan 8.190 nan 0.000 0.470 115 S N -0.681 115.122 115.700 0.171 0.000 2.507 115 S HA -0.091 4.376 4.470 -0.004 0.000 0.235 115 S C 1.717 176.382 174.600 0.110 0.000 0.988 115 S CA 1.111 59.366 58.200 0.091 0.000 0.944 115 S CB -0.576 62.650 63.200 0.043 0.000 0.762 115 S HN 0.573 nan 8.310 nan 0.000 0.526 116 M N 0.699 120.424 119.600 0.208 0.000 2.630 116 M HA 0.156 4.633 4.480 -0.004 0.000 0.254 116 M C 1.901 178.315 176.300 0.190 0.000 1.092 116 M CA 0.576 56.033 55.300 0.262 0.000 1.087 116 M CB -0.513 32.335 32.600 0.414 0.000 1.453 116 M HN 0.416 nan 8.290 nan 0.000 0.509 117 I N 0.374 120.888 120.570 -0.093 0.000 2.194 117 I HA -0.255 3.912 4.170 -0.004 0.000 0.246 117 I C 2.187 178.161 176.117 -0.238 0.000 1.093 117 I CA 1.821 62.724 61.300 -0.660 0.000 1.355 117 I CB -0.301 37.288 38.000 -0.684 0.000 1.046 117 I HN 0.308 nan 8.210 nan 0.000 0.413 118 G N -0.554 108.195 108.800 -0.085 0.000 2.432 118 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.219 118 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.219 118 G C 1.486 176.388 174.900 0.003 0.000 1.135 118 G CA 0.567 45.650 45.100 -0.029 0.000 0.767 118 G HN 0.515 nan 8.290 nan 0.000 0.550 119 Q N -1.027 118.797 119.800 0.040 0.000 2.436 119 Q HA 0.084 4.422 4.340 -0.004 0.000 0.209 119 Q C 1.377 177.313 176.000 -0.107 0.000 0.965 119 Q CA 0.485 56.279 55.803 -0.014 0.000 0.910 119 Q CB -0.056 28.679 28.738 -0.006 0.000 0.980 119 Q HN 0.588 nan 8.270 nan 0.000 0.491 120 F N -1.176 118.739 119.950 -0.058 0.000 2.727 120 F HA 0.254 4.778 4.527 -0.005 0.000 0.302 120 F C 1.369 177.149 175.800 -0.033 0.000 1.097 120 F CA 0.479 58.463 58.000 -0.026 0.000 1.330 120 F CB 0.946 39.943 39.000 -0.004 0.000 1.084 120 F HN 0.066 nan 8.300 nan 0.000 0.578 121 G N 0.351 109.198 108.800 0.078 0.000 2.137 121 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.237 121 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.237 121 G C 0.435 175.380 174.900 0.075 0.000 1.002 121 G CA 0.363 45.492 45.100 0.049 0.000 0.702 121 G HN 0.303 nan 8.290 nan 0.000 0.515 122 V N -0.008 119.946 119.914 0.067 0.000 3.172 122 V HA 0.487 4.604 4.120 -0.004 0.000 0.343 122 V C 1.920 178.099 176.094 0.141 0.000 1.429 122 V CA 1.172 63.562 62.300 0.150 0.000 1.149 122 V CB 0.239 32.139 31.823 0.129 0.000 1.106 122 V HN 0.704 nan 8.190 nan 0.000 0.526 123 G N -0.221 108.603 108.800 0.040 0.000 2.471 123 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.219 123 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.219 123 G C 1.255 176.170 174.900 0.025 0.000 1.125 123 G CA 1.006 46.104 45.100 -0.004 0.000 0.775 123 G HN 0.585 nan 8.290 nan 0.000 0.548 124 F N 1.181 121.054 119.950 -0.128 0.000 2.115 124 F HA -0.198 4.326 4.527 -0.004 0.000 0.300 124 F C 2.149 177.787 175.800 -0.271 0.000 1.092 124 F CA 1.331 59.167 58.000 -0.274 0.000 1.245 124 F CB -0.230 38.480 39.000 -0.483 0.000 0.995 124 F HN 0.237 nan 8.300 nan 0.000 0.481 125 Y N 0.536 120.857 120.300 0.034 0.000 2.639 125 Y HA -0.104 4.444 4.550 -0.004 0.000 0.297 125 Y C 2.709 178.625 175.900 0.026 0.000 1.151 125 Y CA 0.776 58.914 58.100 0.063 0.000 1.335 125 Y CB -1.005 37.598 38.460 0.238 0.000 0.994 125 Y HN 0.235 nan 8.280 nan 0.000 0.548 126 S N 0.388 116.107 115.700 0.032 0.000 2.474 126 S HA -0.177 4.290 4.470 -0.004 0.000 0.235 126 S C 1.834 176.405 174.600 -0.048 0.000 0.997 126 S CA 1.077 59.298 58.200 0.037 0.000 0.949 126 S CB -0.956 62.264 63.200 0.033 0.000 0.766 126 S HN 0.575 nan 8.310 nan 0.000 0.517 127 L N -1.534 119.532 121.223 -0.262 0.000 2.191 127 L HA 0.229 4.567 4.340 -0.004 0.000 0.212 127 L C 1.922 178.501 176.870 -0.484 0.000 1.103 127 L CA 1.414 55.991 54.840 -0.438 0.000 0.769 127 L CB -1.472 40.179 42.059 -0.679 0.000 0.908 127 L HN 0.175 nan 8.230 nan 0.000 0.438 128 F N -0.742 119.126 119.950 -0.137 0.000 2.604 128 F HA -0.039 4.486 4.527 -0.004 0.000 0.298 128 F C 2.014 177.766 175.800 -0.080 0.000 1.131 128 F CA 0.084 58.036 58.000 -0.080 0.000 1.457 128 F CB -0.236 38.755 39.000 -0.016 0.000 1.095 128 F HN 0.116 nan 8.300 nan 0.000 0.574 129 L N -0.163 121.082 121.223 0.035 0.000 2.081 129 L HA -0.182 4.156 4.340 -0.004 0.000 0.212 129 L C 2.191 179.014 176.870 -0.079 0.000 1.080 129 L CA 1.733 56.571 54.840 -0.003 0.000 0.754 129 L CB -1.035 41.026 42.059 0.002 0.000 0.893 129 L HN 0.228 nan 8.230 nan 0.000 0.433 130 V N -5.671 114.093 119.914 -0.249 0.000 3.502 130 V HA 0.667 4.784 4.120 -0.004 0.000 0.288 130 V C 0.523 176.493 176.094 -0.207 0.000 1.461 130 V CA 0.107 62.237 62.300 -0.283 0.000 1.029 130 V CB 0.048 31.472 31.823 -0.665 0.000 0.843 130 V HN 0.164 nan 8.190 nan 0.000 0.438 131 A N -0.206 122.507 122.820 -0.178 0.000 2.414 131 A HA 0.762 5.080 4.320 -0.004 0.000 0.306 131 A C -0.122 177.515 177.584 0.088 0.000 1.054 131 A CA -0.154 51.832 52.037 -0.085 0.000 0.724 131 A CB 1.675 20.551 19.000 -0.206 0.000 1.267 131 A HN 0.085 nan 8.150 nan 0.000 0.418 132 D N 0.011 120.500 120.400 0.148 0.000 2.389 132 D HA 0.135 4.773 4.640 -0.004 0.000 0.206 132 D C 0.424 176.879 176.300 0.258 0.000 1.055 132 D CA 0.745 54.870 54.000 0.207 0.000 0.856 132 D CB 0.459 41.329 40.800 0.117 0.000 0.957 132 D HN 0.574 nan 8.370 nan 0.000 0.509 133 R N 0.064 120.709 120.500 0.242 0.000 2.643 133 R HA 0.504 4.842 4.340 -0.004 0.000 0.269 133 R C -2.197 174.283 176.300 0.300 0.000 1.037 133 R CA -0.615 55.621 56.100 0.226 0.000 0.894 133 R CB 2.300 32.589 30.300 -0.018 0.000 1.238 133 R HN -0.147 nan 8.270 nan 0.000 0.459 134 V N 3.234 123.330 119.914 0.304 0.000 2.851 134 V HA 0.428 4.545 4.120 -0.004 0.000 0.307 134 V C -1.670 174.670 176.094 0.409 0.000 1.129 134 V CA -0.453 62.043 62.300 0.328 0.000 0.932 134 V CB 2.429 34.325 31.823 0.122 0.000 1.024 134 V HN 0.872 nan 8.190 nan 0.000 0.426 135 Q N 4.132 124.191 119.800 0.432 0.000 2.322 135 Q HA 0.652 4.989 4.340 -0.004 0.000 0.265 135 Q C -1.280 174.954 176.000 0.389 0.000 0.985 135 Q CA -0.660 55.390 55.803 0.411 0.000 0.849 135 Q CB 2.572 31.529 28.738 0.366 0.000 1.274 135 Q HN 0.634 nan 8.270 nan 0.000 0.449 136 V N 5.077 125.289 119.914 0.497 0.000 2.328 136 V HA 0.397 4.515 4.120 -0.004 0.000 0.278 136 V C -0.330 175.914 176.094 0.249 0.000 1.021 136 V CA -0.402 62.085 62.300 0.311 0.000 0.838 136 V CB 0.829 32.753 31.823 0.168 0.000 0.999 136 V HN 0.643 nan 8.190 nan 0.000 0.447 137 I N 4.127 124.796 120.570 0.165 0.000 2.339 137 I HA 0.564 4.731 4.170 -0.004 0.000 0.290 137 I C 0.117 176.287 176.117 0.088 0.000 0.994 137 I CA 0.094 61.478 61.300 0.140 0.000 1.191 137 I CB 1.783 39.854 38.000 0.117 0.000 1.343 137 I HN 0.561 nan 8.210 nan 0.000 0.458 138 S N 4.937 120.694 115.700 0.094 0.000 2.548 138 S HA 0.579 5.046 4.470 -0.004 0.000 0.276 138 S C -1.062 173.580 174.600 0.069 0.000 1.129 138 S CA -0.666 57.565 58.200 0.052 0.000 0.931 138 S CB 1.330 64.538 63.200 0.014 0.000 1.068 138 S HN 0.515 nan 8.310 nan 0.000 0.480 139 K N 2.420 122.839 120.400 0.033 0.000 2.559 139 K HA 0.550 4.867 4.320 -0.004 0.000 0.249 139 K C -0.582 176.025 176.600 0.012 0.000 0.958 139 K CA -0.314 55.994 56.287 0.035 0.000 0.901 139 K CB 1.459 33.972 32.500 0.022 0.000 1.124 139 K HN 0.462 nan 8.250 nan 0.000 0.437 140 S N 3.133 118.847 115.700 0.023 0.000 2.616 140 S HA 0.272 4.739 4.470 -0.004 0.000 0.277 140 S C 0.626 175.233 174.600 0.011 0.000 1.234 140 S CA -0.526 57.676 58.200 0.003 0.000 1.028 140 S CB 0.728 63.927 63.200 -0.001 0.000 0.988 140 S HN 0.652 nan 8.310 nan 0.000 0.522 141 N N 2.159 120.860 118.700 0.000 0.000 2.430 141 N HA -0.054 4.684 4.740 -0.004 0.000 0.186 141 N C 0.286 175.804 175.510 0.013 0.000 1.032 141 N CA 0.915 53.968 53.050 0.005 0.000 0.893 141 N CB -0.165 38.322 38.487 -0.001 0.000 0.957 141 N HN 0.611 nan 8.380 nan 0.000 0.442 142 D N -0.348 120.061 120.400 0.015 0.000 2.340 142 D HA 0.081 4.718 4.640 -0.004 0.000 0.217 142 D C -0.193 176.130 176.300 0.039 0.000 1.081 142 D CA 0.344 54.356 54.000 0.020 0.000 0.842 142 D CB 0.607 41.412 40.800 0.009 0.000 0.934 142 D HN 0.137 nan 8.370 nan 0.000 0.511 143 D N -0.384 120.051 120.400 0.059 0.000 2.665 143 D HA 0.092 4.729 4.640 -0.004 0.000 0.287 143 D C -0.503 175.866 176.300 0.115 0.000 1.266 143 D CA -0.432 53.634 54.000 0.111 0.000 0.830 143 D CB 1.476 42.364 40.800 0.147 0.000 1.356 143 D HN -0.349 nan 8.370 nan 0.000 0.437 144 E N 0.271 120.563 120.200 0.154 0.000 2.391 144 E HA 0.089 4.436 4.350 -0.004 0.000 0.255 144 E C -0.111 176.505 176.600 0.028 0.000 1.187 144 E CA -0.166 56.246 56.400 0.020 0.000 0.941 144 E CB 0.293 29.905 29.700 -0.147 0.000 1.010 144 E HN 0.333 nan 8.360 nan 0.000 0.458 145 Q N 0.591 120.338 119.800 -0.087 0.000 2.304 145 Q HA 0.167 4.504 4.340 -0.004 0.000 0.260 145 Q C -1.406 174.490 176.000 -0.172 0.000 0.965 145 Q CA 0.158 55.935 55.803 -0.042 0.000 0.898 145 Q CB 0.302 29.019 28.738 -0.034 0.000 1.196 145 Q HN 0.349 nan 8.270 nan 0.000 0.402 146 Y N 2.610 122.946 120.300 0.060 0.000 2.545 146 Y HA 0.504 5.051 4.550 -0.005 0.000 0.348 146 Y C -0.511 175.461 175.900 0.120 0.000 1.002 146 Y CA -0.929 57.224 58.100 0.088 0.000 1.039 146 Y CB 1.692 40.208 38.460 0.092 0.000 1.271 146 Y HN 0.481 nan 8.280 nan 0.000 0.467 147 I N 1.730 122.496 120.570 0.326 0.000 2.362 147 I HA 0.201 4.368 4.170 -0.004 0.000 0.289 147 I C -1.146 175.192 176.117 0.368 0.000 0.994 147 I CA -0.505 60.971 61.300 0.293 0.000 1.158 147 I CB 1.103 39.232 38.000 0.215 0.000 1.315 147 I HN 0.558 nan 8.210 nan 0.000 0.451 148 W N 7.229 128.630 121.300 0.169 0.000 2.496 148 W HA 0.560 5.218 4.660 -0.005 0.000 0.327 148 W C -0.528 176.117 176.519 0.211 0.000 1.086 148 W CA -0.274 57.178 57.345 0.178 0.000 1.222 148 W CB 1.150 30.644 29.460 0.056 0.000 1.304 148 W HN 0.468 nan 8.180 nan 0.000 0.547 149 E N 4.078 124.103 120.200 -0.293 0.000 2.290 149 E HA 0.443 4.791 4.350 -0.004 0.000 0.274 149 E C -1.705 174.588 176.600 -0.513 0.000 0.889 149 E CA -0.598 55.659 56.400 -0.237 0.000 0.760 149 E CB 1.926 31.615 29.700 -0.019 0.000 1.206 149 E HN 0.294 nan 8.360 nan 0.000 0.419 150 S N 2.701 118.225 115.700 -0.293 0.000 2.546 150 S HA 0.396 4.863 4.470 -0.004 0.000 0.274 150 S C -0.936 173.797 174.600 0.223 0.000 1.121 150 S CA -0.726 57.480 58.200 0.011 0.000 0.887 150 S CB 0.886 64.215 63.200 0.215 0.000 1.094 150 S HN 0.617 nan 8.310 nan 0.000 0.474 151 N N 2.374 121.183 118.700 0.181 0.000 2.401 151 N HA 0.403 5.140 4.740 -0.004 0.000 0.264 151 N C 0.734 176.277 175.510 0.055 0.000 1.238 151 N CA 0.212 53.356 53.050 0.157 0.000 0.889 151 N CB 0.300 38.820 38.487 0.055 0.000 1.196 151 N HN 1.252 nan 8.380 nan 0.000 0.511 152 A N -1.644 121.132 122.820 -0.074 0.000 4.029 152 A HA -0.149 4.168 4.320 -0.004 0.000 0.268 152 A C 1.165 178.583 177.584 -0.277 0.000 0.943 152 A CA 1.239 52.960 52.037 -0.528 0.000 1.137 152 A CB -2.336 16.205 19.000 -0.766 0.000 1.074 152 A HN 0.807 nan 8.150 nan 0.000 0.854 153 G N -1.851 106.903 108.800 -0.076 0.000 2.712 153 G HA2 0.464 4.421 3.960 -0.004 0.000 0.258 153 G HA3 0.464 4.421 3.960 -0.004 0.000 0.258 153 G C 1.265 176.218 174.900 0.087 0.000 1.241 153 G CA 0.148 45.243 45.100 -0.009 0.000 0.923 153 G HN 1.511 nan 8.290 nan 0.000 0.548 154 G N -1.074 107.795 108.800 0.115 0.000 2.559 154 G HA2 0.244 4.202 3.960 -0.004 0.000 0.216 154 G HA3 0.244 4.202 3.960 -0.004 0.000 0.216 154 G C 0.825 175.971 174.900 0.410 0.000 1.126 154 G CA 1.339 46.572 45.100 0.221 0.000 0.778 154 G HN 1.088 nan 8.290 nan 0.000 0.543 155 S N -0.670 115.232 115.700 0.336 0.000 2.599 155 S HA 0.789 5.256 4.470 -0.004 0.000 0.287 155 S C -0.762 173.948 174.600 0.183 0.000 1.105 155 S CA -1.147 57.151 58.200 0.163 0.000 0.899 155 S CB 2.067 65.243 63.200 -0.040 0.000 1.100 155 S HN 0.466 nan 8.310 nan 0.000 0.482 156 F N -0.758 119.086 119.950 -0.176 0.000 2.611 156 F HA 0.902 5.426 4.527 -0.004 0.000 0.324 156 F C -0.259 175.433 175.800 -0.180 0.000 1.061 156 F CA -0.799 57.017 58.000 -0.307 0.000 0.954 156 F CB 1.307 39.873 39.000 -0.724 0.000 1.301 156 F HN 0.750 nan 8.300 nan 0.000 0.482 157 T N -0.412 114.129 114.554 -0.022 0.000 2.885 157 T HA 0.771 5.118 4.350 -0.004 0.000 0.285 157 T C -1.235 173.593 174.700 0.214 0.000 1.019 157 T CA -0.767 61.362 62.100 0.047 0.000 1.010 157 T CB 1.554 70.426 68.868 0.007 0.000 1.022 157 T HN 0.694 nan 8.240 nan 0.000 0.466 158 V N 2.752 122.865 119.914 0.331 0.000 2.487 158 V HA 0.649 4.766 4.120 -0.004 0.000 0.298 158 V C -0.208 176.080 176.094 0.324 0.000 1.028 158 V CA -0.616 61.905 62.300 0.368 0.000 0.860 158 V CB 1.781 33.829 31.823 0.375 0.000 0.991 158 V HN 1.193 nan 8.190 nan 0.000 0.427 159 T N 5.166 119.923 114.554 0.337 0.000 2.881 159 T HA 0.463 4.811 4.350 -0.004 0.000 0.290 159 T C -0.550 174.325 174.700 0.291 0.000 1.000 159 T CA -0.505 61.759 62.100 0.273 0.000 0.978 159 T CB 1.731 70.692 68.868 0.156 0.000 0.997 159 T HN 0.483 nan 8.240 nan 0.000 0.443 160 L N 3.273 124.591 121.223 0.157 0.000 2.578 160 L HA 0.154 4.491 4.340 -0.004 0.000 0.279 160 L C 0.186 176.971 176.870 -0.141 0.000 1.227 160 L CA 0.335 55.007 54.840 -0.281 0.000 0.900 160 L CB 0.144 42.067 42.059 -0.227 0.000 1.144 160 L HN 0.563 nan 8.230 nan 0.000 0.496 161 D N 4.807 125.093 120.400 -0.190 0.000 2.339 161 D HA 0.118 4.755 4.640 -0.004 0.000 0.241 161 D C -0.083 176.184 176.300 -0.056 0.000 1.183 161 D CA 0.142 54.106 54.000 -0.060 0.000 0.859 161 D CB 0.585 41.369 40.800 -0.027 0.000 1.067 161 D HN 0.696 nan 8.370 nan 0.000 0.484 162 E N 2.311 122.497 120.200 -0.022 0.000 2.734 162 E HA 0.072 4.420 4.350 -0.004 0.000 0.211 162 E C 1.009 177.613 176.600 0.006 0.000 0.991 162 E CA 0.005 56.396 56.400 -0.014 0.000 1.065 162 E CB 1.008 30.699 29.700 -0.014 0.000 1.047 162 E HN 0.401 nan 8.360 nan 0.000 0.470 163 V N -3.360 116.564 119.914 0.018 0.000 3.485 163 V HA 0.310 4.428 4.120 -0.004 0.000 0.280 163 V C 0.287 176.403 176.094 0.036 0.000 1.495 163 V CA -0.382 61.936 62.300 0.030 0.000 1.018 163 V CB 0.319 32.167 31.823 0.042 0.000 0.818 163 V HN -0.003 nan 8.190 nan 0.000 0.436 164 N N 2.067 120.789 118.700 0.036 0.000 2.432 164 N HA 0.358 5.096 4.740 -0.004 0.000 0.292 164 N C -0.615 174.913 175.510 0.030 0.000 1.193 164 N CA -0.376 52.698 53.050 0.041 0.000 0.878 164 N CB 1.549 40.069 38.487 0.055 0.000 1.252 164 N HN 0.669 nan 8.380 nan 0.000 0.520 165 E N 0.542 120.761 120.200 0.032 0.000 2.481 165 E HA 0.009 4.357 4.350 -0.004 0.000 0.263 165 E C -0.399 176.218 176.600 0.028 0.000 0.992 165 E CA -0.157 56.260 56.400 0.028 0.000 0.938 165 E CB 0.471 30.189 29.700 0.030 0.000 0.933 165 E HN 0.101 nan 8.360 nan 0.000 0.453 166 R N 2.753 123.267 120.500 0.023 0.000 2.449 166 R HA 0.157 4.495 4.340 -0.004 0.000 0.296 166 R C 0.312 176.633 176.300 0.034 0.000 1.047 166 R CA -0.145 55.968 56.100 0.022 0.000 1.018 166 R CB -0.459 29.851 30.300 0.016 0.000 0.962 166 R HN 0.674 nan 8.270 nan 0.000 0.428 167 I N -1.253 119.339 120.570 0.036 0.000 2.488 167 I HA 0.405 4.572 4.170 -0.004 0.000 0.299 167 I C 1.118 177.255 176.117 0.034 0.000 0.984 167 I CA -0.524 60.804 61.300 0.046 0.000 1.250 167 I CB 1.747 39.773 38.000 0.045 0.000 1.389 167 I HN 0.482 nan 8.210 nan 0.000 0.488 168 G N 4.555 113.380 108.800 0.041 0.000 2.394 168 G HA2 0.006 3.963 3.960 -0.004 0.000 0.215 168 G HA3 0.006 3.963 3.960 -0.004 0.000 0.215 168 G C 0.699 175.605 174.900 0.011 0.000 1.165 168 G CA 0.111 45.228 45.100 0.029 0.000 0.784 168 G HN 0.775 nan 8.290 nan 0.000 0.535 169 R N -1.723 118.775 120.500 -0.004 0.000 2.633 169 R HA 0.495 4.832 4.340 -0.004 0.000 0.255 169 R C -0.309 175.949 176.300 -0.071 0.000 1.106 169 R CA 0.316 56.397 56.100 -0.032 0.000 0.959 169 R CB 0.637 30.913 30.300 -0.039 0.000 1.259 169 R HN 0.788 nan 8.270 nan 0.000 0.453 170 G N 0.993 109.750 108.800 -0.072 0.000 2.297 170 G HA2 -0.009 3.948 3.960 -0.004 0.000 0.209 170 G HA3 -0.009 3.948 3.960 -0.004 0.000 0.209 170 G C -1.444 173.414 174.900 -0.070 0.000 1.267 170 G CA -0.319 44.716 45.100 -0.109 0.000 1.127 170 G HN 0.623 nan 8.290 nan 0.000 0.498 171 T N 0.174 114.682 114.554 -0.077 0.000 2.933 171 T HA 0.657 5.004 4.350 -0.004 0.000 0.305 171 T C -0.537 174.155 174.700 -0.014 0.000 1.092 171 T CA -0.336 61.740 62.100 -0.040 0.000 1.008 171 T CB 1.655 70.485 68.868 -0.063 0.000 1.102 171 T HN 0.675 nan 8.240 nan 0.000 0.469 172 I N 2.659 123.243 120.570 0.023 0.000 2.406 172 I HA 0.402 4.569 4.170 -0.004 0.000 0.290 172 I C -1.021 175.131 176.117 0.060 0.000 0.999 172 I CA -0.903 60.421 61.300 0.040 0.000 1.124 172 I CB 1.630 39.661 38.000 0.052 0.000 1.289 172 I HN 0.304 nan 8.210 nan 0.000 0.441 173 L N 6.815 128.069 121.223 0.050 0.000 2.257 173 L HA 0.392 4.729 4.340 -0.004 0.000 0.290 173 L C 0.265 177.151 176.870 0.028 0.000 1.044 173 L CA 0.038 54.917 54.840 0.064 0.000 0.810 173 L CB 0.739 42.825 42.059 0.046 0.000 1.193 173 L HN 0.470 nan 8.230 nan 0.000 0.425 174 R N 5.138 125.662 120.500 0.040 0.000 2.247 174 R HA 0.457 4.795 4.340 -0.004 0.000 0.329 174 R C -1.312 174.923 176.300 -0.108 0.000 1.014 174 R CA -0.502 55.561 56.100 -0.061 0.000 0.907 174 R CB 0.348 30.624 30.300 -0.040 0.000 1.146 174 R HN 0.577 nan 8.270 nan 0.000 0.499 175 L N 5.678 126.801 121.223 -0.166 0.000 2.260 175 L HA 0.346 4.684 4.340 -0.004 0.000 0.289 175 L C -0.548 176.185 176.870 -0.228 0.000 1.057 175 L CA -0.563 54.191 54.840 -0.143 0.000 0.811 175 L CB 0.712 42.672 42.059 -0.165 0.000 1.184 175 L HN 0.532 nan 8.230 nan 0.000 0.429 176 F N 4.161 124.092 119.950 -0.031 0.000 2.423 176 F HA 0.273 4.798 4.527 -0.003 0.000 0.356 176 F C 0.579 176.362 175.800 -0.028 0.000 1.170 176 F CA -0.329 57.666 58.000 -0.008 0.000 1.163 176 F CB 0.172 39.183 39.000 0.018 0.000 1.318 176 F HN 0.289 nan 8.300 nan 0.000 0.569 177 L N 4.039 125.296 121.223 0.056 0.000 2.456 177 L HA 0.110 4.447 4.340 -0.004 0.000 0.272 177 L C 0.635 177.541 176.870 0.059 0.000 1.189 177 L CA -0.345 54.507 54.840 0.019 0.000 0.846 177 L CB 0.378 42.444 42.059 0.011 0.000 1.111 177 L HN 0.506 nan 8.230 nan 0.000 0.475 178 K N 1.689 122.113 120.400 0.040 0.000 2.380 178 K HA -0.035 4.282 4.320 -0.004 0.000 0.267 178 K C 0.465 177.092 176.600 0.046 0.000 0.990 178 K CA -0.478 55.838 56.287 0.049 0.000 0.946 178 K CB 0.531 33.056 32.500 0.041 0.000 0.937 178 K HN 0.456 nan 8.250 nan 0.000 0.491 179 D N 1.663 122.088 120.400 0.043 0.000 2.265 179 D HA -0.158 4.479 4.640 -0.004 0.000 0.208 179 D C 1.049 177.366 176.300 0.028 0.000 0.977 179 D CA 1.303 55.324 54.000 0.035 0.000 0.871 179 D CB -0.039 40.780 40.800 0.031 0.000 0.925 179 D HN 0.589 nan 8.370 nan 0.000 0.485 180 D N -0.684 119.735 120.400 0.032 0.000 2.350 180 D HA -0.071 4.566 4.640 -0.004 0.000 0.213 180 D C 0.902 177.220 176.300 0.032 0.000 1.031 180 D CA 0.284 54.301 54.000 0.028 0.000 0.861 180 D CB -0.108 40.712 40.800 0.033 0.000 0.926 180 D HN 0.065 nan 8.370 nan 0.000 0.520 181 Q N 0.308 120.138 119.800 0.049 0.000 2.175 181 Q HA 0.282 4.619 4.340 -0.004 0.000 0.225 181 Q C 1.689 177.729 176.000 0.066 0.000 0.837 181 Q CA -0.148 55.710 55.803 0.091 0.000 1.032 181 Q CB 0.891 29.730 28.738 0.168 0.000 1.137 181 Q HN 0.362 nan 8.270 nan 0.000 0.483 182 L N 0.818 122.047 121.223 0.010 0.000 2.456 182 L HA -0.158 4.180 4.340 -0.004 0.000 0.224 182 L C 2.298 179.139 176.870 -0.049 0.000 1.148 182 L CA 1.014 55.856 54.840 0.004 0.000 0.825 182 L CB -0.385 41.676 42.059 0.004 0.000 0.937 182 L HN 0.370 nan 8.230 nan 0.000 0.450 183 E N 0.464 120.569 120.200 -0.159 0.000 2.219 183 E HA -0.285 4.062 4.350 -0.004 0.000 0.198 183 E C 1.433 177.854 176.600 -0.298 0.000 0.998 183 E CA 1.678 57.911 56.400 -0.278 0.000 0.818 183 E CB -0.537 28.903 29.700 -0.433 0.000 0.741 183 E HN 0.574 nan 8.360 nan 0.000 0.477 184 Y N 0.672 121.010 120.300 0.064 0.000 2.578 184 Y HA 0.117 4.665 4.550 -0.005 0.000 0.297 184 Y C 1.786 177.728 175.900 0.070 0.000 1.176 184 Y CA 0.099 58.261 58.100 0.104 0.000 1.315 184 Y CB 0.108 38.681 38.460 0.189 0.000 1.031 184 Y HN 0.031 nan 8.280 nan 0.000 0.524 185 L N -0.322 120.962 121.223 0.102 0.000 2.446 185 L HA 0.019 4.356 4.340 -0.004 0.000 0.219 185 L C 0.395 177.289 176.870 0.040 0.000 1.116 185 L CA 0.419 55.297 54.840 0.063 0.000 0.844 185 L CB -0.080 41.998 42.059 0.032 0.000 0.970 185 L HN 0.144 nan 8.230 nan 0.000 0.457 186 E N 0.669 120.882 120.200 0.022 0.000 2.289 186 E HA -0.034 4.313 4.350 -0.004 0.000 0.278 186 E C 0.603 177.218 176.600 0.024 0.000 1.032 186 E CA -0.141 56.264 56.400 0.008 0.000 0.854 186 E CB 1.339 31.027 29.700 -0.021 0.000 1.046 186 E HN 0.119 nan 8.360 nan 0.000 0.409 187 E N 4.273 124.485 120.200 0.018 0.000 2.049 187 E HA -0.307 4.041 4.350 -0.004 0.000 0.198 187 E C 1.694 178.306 176.600 0.019 0.000 1.007 187 E CA 1.477 57.889 56.400 0.020 0.000 0.809 187 E CB 0.160 29.867 29.700 0.011 0.000 0.749 187 E HN 0.405 nan 8.360 nan 0.000 0.450 188 K N 0.200 120.605 120.400 0.009 0.000 2.063 188 K HA -0.247 4.070 4.320 -0.004 0.000 0.208 188 K C 2.409 179.018 176.600 0.014 0.000 1.048 188 K CA 1.657 57.948 56.287 0.006 0.000 0.928 188 K CB -0.113 32.386 32.500 -0.002 0.000 0.713 188 K HN -0.067 nan 8.250 nan 0.000 0.442 189 R N 1.082 121.591 120.500 0.014 0.000 2.066 189 R HA -0.032 4.306 4.340 -0.004 0.000 0.232 189 R C 2.083 178.435 176.300 0.087 0.000 1.131 189 R CA 1.433 57.550 56.100 0.029 0.000 0.955 189 R CB -0.447 29.834 30.300 -0.030 0.000 0.851 189 R HN 0.251 nan 8.270 nan 0.000 0.432 190 I N 0.609 121.236 120.570 0.096 0.000 2.208 190 I HA -0.323 3.844 4.170 -0.004 0.000 0.245 190 I C 2.160 178.310 176.117 0.055 0.000 1.097 190 I CA 1.647 63.009 61.300 0.104 0.000 1.363 190 I CB -0.297 37.757 38.000 0.091 0.000 1.051 190 I HN 0.181 nan 8.210 nan 0.000 0.413 191 K N 0.632 121.053 120.400 0.034 0.000 2.057 191 K HA -0.202 4.115 4.320 -0.004 0.000 0.207 191 K C 2.036 178.642 176.600 0.009 0.000 1.049 191 K CA 1.556 57.852 56.287 0.014 0.000 0.931 191 K CB -0.180 32.323 32.500 0.005 0.000 0.714 191 K HN 0.379 nan 8.250 nan 0.000 0.440 192 E N 0.388 120.600 120.200 0.020 0.000 2.038 192 E HA -0.195 4.153 4.350 -0.004 0.000 0.195 192 E C 2.064 178.679 176.600 0.025 0.000 1.000 192 E CA 1.576 57.986 56.400 0.016 0.000 0.803 192 E CB -0.110 29.607 29.700 0.029 0.000 0.750 192 E HN 0.039 nan 8.360 nan 0.000 0.448 193 V N 1.414 121.370 119.914 0.069 0.000 2.343 193 V HA -0.261 3.857 4.120 -0.004 0.000 0.247 193 V C 2.271 178.395 176.094 0.050 0.000 1.051 193 V CA 1.531 63.891 62.300 0.100 0.000 1.036 193 V CB -0.440 31.454 31.823 0.118 0.000 0.654 193 V HN 0.265 nan 8.190 nan 0.000 0.451 194 I N -0.338 120.238 120.570 0.009 0.000 2.179 194 I HA -0.257 3.910 4.170 -0.004 0.000 0.242 194 I C 2.524 178.621 176.117 -0.035 0.000 1.088 194 I CA 1.706 62.997 61.300 -0.015 0.000 1.357 194 I CB -0.339 37.651 38.000 -0.016 0.000 1.051 194 I HN 0.262 nan 8.210 nan 0.000 0.409 195 K N -0.021 120.350 120.400 -0.048 0.000 2.217 195 K HA -0.085 4.232 4.320 -0.004 0.000 0.202 195 K C 2.247 178.772 176.600 -0.125 0.000 1.051 195 K CA 0.720 56.957 56.287 -0.083 0.000 0.952 195 K CB -0.039 32.419 32.500 -0.069 0.000 0.736 195 K HN 0.250 nan 8.250 nan 0.000 0.453 196 R N -0.207 120.205 120.500 -0.147 0.000 2.075 196 R HA -0.022 4.315 4.340 -0.004 0.000 0.226 196 R C 1.373 177.422 176.300 -0.419 0.000 1.114 196 R CA 1.069 56.975 56.100 -0.323 0.000 0.972 196 R CB 0.174 30.206 30.300 -0.448 0.000 0.869 196 R HN 0.331 nan 8.270 nan 0.000 0.437 197 H N -2.174 116.874 119.070 -0.037 0.000 3.058 197 H HA 0.292 4.846 4.556 -0.004 0.000 0.266 197 H C -0.103 175.208 175.328 -0.028 0.000 1.135 197 H CA 0.098 56.130 56.048 -0.026 0.000 1.174 197 H CB 1.245 30.986 29.762 -0.034 0.000 1.581 197 H HN -0.043 nan 8.280 nan 0.000 0.553 198 S N 0.915 116.636 115.700 0.034 0.000 2.327 198 S HA 0.069 4.537 4.470 -0.004 0.000 0.203 198 S C 1.133 175.695 174.600 -0.064 0.000 1.326 198 S CA -0.397 57.809 58.200 0.010 0.000 1.248 198 S CB 1.401 64.604 63.200 0.005 0.000 1.199 198 S HN 0.374 nan 8.310 nan 0.000 0.422 199 E N 1.132 121.241 120.200 -0.152 0.000 2.216 199 E HA 0.019 4.367 4.350 -0.004 0.000 0.192 199 E C -0.676 175.603 176.600 -0.536 0.000 0.988 199 E CA 0.896 57.046 56.400 -0.417 0.000 0.834 199 E CB 0.226 29.523 29.700 -0.672 0.000 0.772 199 E HN 0.564 nan 8.360 nan 0.000 0.479 200 F N 1.032 120.977 119.950 -0.009 0.000 2.371 200 F HA 0.317 4.843 4.527 -0.001 0.000 0.343 200 F C -0.828 174.961 175.800 -0.019 0.000 1.150 200 F CA -0.800 57.190 58.000 -0.018 0.000 1.220 200 F CB 1.450 40.440 39.000 -0.017 0.000 1.475 200 F HN -0.269 nan 8.300 nan 0.000 0.521 201 V N 1.589 121.556 119.914 0.088 0.000 2.540 201 V HA 0.468 4.585 4.120 -0.004 0.000 0.302 201 V C 0.685 176.762 176.094 -0.029 0.000 1.035 201 V CA -0.533 61.802 62.300 0.058 0.000 0.873 201 V CB 1.764 33.630 31.823 0.072 0.000 0.992 201 V HN 0.656 nan 8.190 nan 0.000 0.428 202 A N 3.959 126.670 122.820 -0.182 0.000 2.167 202 A HA 0.168 4.485 4.320 -0.004 0.000 0.214 202 A C 0.429 177.657 177.584 -0.594 0.000 1.151 202 A CA 0.953 52.717 52.037 -0.454 0.000 0.735 202 A CB -0.144 18.447 19.000 -0.682 0.000 0.802 202 A HN 0.714 nan 8.150 nan 0.000 0.467 203 Y N -0.338 119.982 120.300 0.033 0.000 2.487 203 Y HA 0.490 5.037 4.550 -0.005 0.000 0.337 203 Y C -2.181 173.747 175.900 0.047 0.000 1.076 203 Y CA -3.037 55.087 58.100 0.039 0.000 1.115 203 Y CB 0.771 39.248 38.460 0.028 0.000 1.235 203 Y HN -0.021 nan 8.280 nan 0.000 0.468 204 P HA 0.168 nan 4.420 nan 0.000 0.271 204 P C -0.757 176.641 177.300 0.163 0.000 1.216 204 P CA 0.248 63.436 63.100 0.147 0.000 0.776 204 P CB 0.871 32.651 31.700 0.135 0.000 0.881 205 I N 2.883 123.515 120.570 0.104 0.000 2.328 205 I HA 0.205 4.372 4.170 -0.004 0.000 0.287 205 I C 0.588 176.744 176.117 0.065 0.000 1.012 205 I CA -0.435 60.919 61.300 0.091 0.000 1.195 205 I CB 0.868 38.903 38.000 0.058 0.000 1.350 205 I HN 0.172 nan 8.210 nan 0.000 0.464 206 Q N 5.528 125.371 119.800 0.073 0.000 2.241 206 Q HA 0.547 4.884 4.340 -0.004 0.000 0.254 206 Q C -1.068 174.947 176.000 0.024 0.000 0.917 206 Q CA -0.892 54.928 55.803 0.028 0.000 0.919 206 Q CB 2.712 31.443 28.738 -0.011 0.000 1.237 206 Q HN 0.396 nan 8.270 nan 0.000 0.434 207 L N 2.990 124.219 121.223 0.010 0.000 2.313 207 L HA 0.398 4.736 4.340 -0.004 0.000 0.283 207 L C -1.248 175.622 176.870 -0.001 0.000 1.013 207 L CA -0.613 54.233 54.840 0.011 0.000 0.816 207 L CB 1.810 43.876 42.059 0.012 0.000 1.236 207 L HN 0.417 nan 8.230 nan 0.000 0.419 208 V N 6.287 126.202 119.914 0.001 0.000 2.364 208 V HA 0.464 4.581 4.120 -0.004 0.000 0.272 208 V C -0.185 175.908 176.094 -0.002 0.000 1.036 208 V CA -0.507 61.788 62.300 -0.008 0.000 0.880 208 V CB 1.421 33.237 31.823 -0.011 0.000 0.991 208 V HN 0.531 nan 8.190 nan 0.000 0.460 209 V N 4.181 124.092 119.914 -0.005 0.000 2.555 209 V HA 0.505 4.622 4.120 -0.004 0.000 0.302 209 V C 0.189 176.281 176.094 -0.004 0.000 1.038 209 V CA -0.392 61.907 62.300 -0.002 0.000 0.887 209 V CB 2.338 34.160 31.823 -0.001 0.000 0.991 209 V HN 0.879 nan 8.190 nan 0.000 0.434 210 T N 5.949 120.502 114.554 -0.002 0.000 2.779 210 T HA 0.548 4.896 4.350 -0.004 0.000 0.280 210 T C -0.513 174.186 174.700 -0.002 0.000 0.987 210 T CA -0.761 61.338 62.100 -0.002 0.000 0.966 210 T CB 0.818 69.685 68.868 -0.001 0.000 0.933 210 T HN 0.755 nan 8.240 nan 0.000 0.442 211 K N 1.846 122.244 120.400 -0.003 0.000 2.482 211 K HA 0.533 4.851 4.320 -0.004 0.000 0.251 211 K C -1.177 175.422 176.600 -0.002 0.000 0.936 211 K CA -0.981 55.304 56.287 -0.002 0.000 0.791 211 K CB 2.114 34.612 32.500 -0.003 0.000 1.213 211 K HN 0.248 nan 8.250 nan 0.000 0.428 212 E N 1.444 121.644 120.200 -0.001 0.000 2.324 212 E HA 0.107 4.454 4.350 -0.004 0.000 0.271 212 E C -0.447 176.152 176.600 -0.002 0.000 1.028 212 E CA -0.216 56.184 56.400 -0.001 0.000 0.890 212 E CB 0.946 30.646 29.700 -0.000 0.000 1.004 212 E HN 0.333 nan 8.360 nan 0.000 0.431 213 V N 5.248 125.161 119.914 -0.002 0.000 2.572 213 V HA 0.014 4.131 4.120 -0.004 0.000 0.291 213 V C 0.987 177.080 176.094 -0.002 0.000 1.039 213 V CA -0.123 62.176 62.300 -0.002 0.000 1.055 213 V CB 0.536 32.357 31.823 -0.002 0.000 0.969 213 V HN 0.690 nan 8.190 nan 0.000 0.482 214 E N 4.852 125.051 120.200 -0.002 0.000 3.597 214 E HA 0.785 5.132 4.350 -0.004 0.000 0.372 214 E C 0.040 176.639 176.600 -0.002 0.000 0.630 214 E CA -0.316 56.083 56.400 -0.002 0.000 2.363 214 E CB 0.475 30.174 29.700 -0.002 0.000 2.062 214 E HN 0.614 nan 8.360 nan 0.000 0.569 215 K N 0.000 120.399 120.400 -0.002 0.000 2.780 215 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 215 K CA 0.000 nan 56.287 nan 0.000 0.838 215 K CB 0.000 nan 32.500 nan 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543