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 2fxs_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 EVE 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 0.043 0.000 1.274 2 A CA 0.000 52.050 52.037 0.022 0.000 0.836 2 A CB 0.000 19.009 19.000 0.016 0.000 0.831 3 S N 1.670 117.390 115.700 0.033 0.000 2.472 3 S HA 0.739 5.206 4.470 -0.005 0.000 0.303 3 S C -0.507 174.102 174.600 0.014 0.000 1.099 3 S CA -0.646 57.590 58.200 0.060 0.000 1.077 3 S CB 1.356 64.590 63.200 0.056 0.000 1.031 3 S HN 0.665 nan 8.310 nan 0.000 0.487 4 E N 1.622 121.850 120.200 0.047 0.000 2.301 4 E HA 0.408 4.755 4.350 -0.005 0.000 0.275 4 E C -0.564 175.876 176.600 -0.267 0.000 1.030 4 E CA -0.574 55.741 56.400 -0.141 0.000 0.852 4 E CB 1.235 30.872 29.700 -0.105 0.000 1.060 4 E HN 0.607 nan 8.360 nan 0.000 0.401 5 T N 2.605 116.821 114.554 -0.563 0.000 2.823 5 T HA 0.538 4.886 4.350 -0.005 0.000 0.279 5 T C -0.900 173.224 174.700 -0.960 0.000 0.998 5 T CA -0.506 61.275 62.100 -0.532 0.000 0.994 5 T CB 0.320 68.990 68.868 -0.330 0.000 0.960 5 T HN 0.215 nan 8.240 nan 0.000 0.448 6 F N 0.780 120.318 119.950 -0.687 0.000 2.588 6 F HA 0.536 5.060 4.527 -0.005 0.000 0.314 6 F C 0.259 175.571 175.800 -0.814 0.000 1.069 6 F CA -1.353 56.181 58.000 -0.776 0.000 0.931 6 F CB 1.680 40.057 39.000 -1.038 0.000 1.260 6 F HN 0.465 nan 8.300 nan 0.000 0.465 7 E N 1.135 121.186 120.200 -0.249 0.000 2.231 7 E HA 0.466 4.813 4.350 -0.005 0.000 0.277 7 E C -1.361 175.259 176.600 0.034 0.000 0.999 7 E CA -0.446 55.894 56.400 -0.101 0.000 0.827 7 E CB 0.846 30.544 29.700 -0.003 0.000 1.101 7 E HN 0.373 nan 8.360 nan 0.000 0.393 8 F N 2.108 122.183 119.950 0.208 0.000 2.410 8 F HA 0.091 4.615 4.527 -0.005 0.000 0.334 8 F C 1.098 177.003 175.800 0.176 0.000 1.134 8 F CA -0.032 58.153 58.000 0.308 0.000 1.227 8 F CB 0.913 40.078 39.000 0.274 0.000 1.194 8 F HN 0.411 nan 8.300 nan 0.000 0.571 9 Q N 1.970 122.003 119.800 0.389 0.000 2.361 9 Q HA 0.115 4.452 4.340 -0.005 0.000 0.276 9 Q C 0.980 177.086 176.000 0.177 0.000 1.022 9 Q CA 0.335 56.270 55.803 0.221 0.000 0.898 9 Q CB 1.392 30.239 28.738 0.182 0.000 1.246 9 Q HN 0.924 nan 8.270 nan 0.000 0.410 10 A N 4.689 127.576 122.820 0.112 0.000 1.915 10 A HA -0.286 4.031 4.320 -0.005 0.000 0.220 10 A C 1.673 179.274 177.584 0.029 0.000 1.198 10 A CA 2.309 54.386 52.037 0.067 0.000 0.647 10 A CB -0.434 18.592 19.000 0.044 0.000 0.825 10 A HN 0.876 nan 8.150 nan 0.000 0.456 11 E N -0.328 119.886 120.200 0.023 0.000 2.153 11 E HA -0.076 4.271 4.350 -0.005 0.000 0.194 11 E C 1.783 178.344 176.600 -0.065 0.000 0.988 11 E CA 0.992 57.385 56.400 -0.013 0.000 0.811 11 E CB -0.284 29.418 29.700 0.004 0.000 0.746 11 E HN 0.747 nan 8.360 nan 0.000 0.466 12 I N 0.220 120.752 120.570 -0.062 0.000 2.315 12 I HA -0.232 3.935 4.170 -0.005 0.000 0.248 12 I C 1.943 177.865 176.117 -0.325 0.000 1.117 12 I CA 1.131 62.298 61.300 -0.222 0.000 1.404 12 I CB -0.382 37.561 38.000 -0.094 0.000 1.071 12 I HN 0.103 nan 8.210 nan 0.000 0.419 13 T N 0.028 114.464 114.554 -0.196 0.000 2.746 13 T HA -0.270 4.077 4.350 -0.005 0.000 0.267 13 T C 1.855 176.435 174.700 -0.200 0.000 1.039 13 T CA 1.451 63.414 62.100 -0.228 0.000 1.142 13 T CB -0.263 68.570 68.868 -0.058 0.000 0.866 13 T HN 0.396 nan 8.240 nan 0.000 0.444 14 Q N 0.118 119.837 119.800 -0.135 0.000 2.050 14 Q HA -0.130 4.207 4.340 -0.005 0.000 0.202 14 Q C 2.330 178.248 176.000 -0.136 0.000 0.980 14 Q CA 1.267 57.002 55.803 -0.113 0.000 0.840 14 Q CB -0.268 28.424 28.738 -0.078 0.000 0.898 14 Q HN 0.390 nan 8.270 nan 0.000 0.424 15 L N 0.368 121.497 121.223 -0.158 0.000 2.017 15 L HA -0.188 4.149 4.340 -0.005 0.000 0.208 15 L C 2.175 178.957 176.870 -0.148 0.000 1.073 15 L CA 1.842 56.602 54.840 -0.132 0.000 0.745 15 L CB -0.408 41.559 42.059 -0.154 0.000 0.894 15 L HN 0.333 nan 8.230 nan 0.000 0.432 16 M N -1.604 117.835 119.600 -0.268 0.000 2.086 16 M HA -0.209 4.269 4.480 -0.005 0.000 0.261 16 M C 2.524 178.655 176.300 -0.281 0.000 1.067 16 M CA 1.963 57.064 55.300 -0.331 0.000 1.116 16 M CB -0.612 31.621 32.600 -0.611 0.000 1.348 16 M HN 0.423 nan 8.290 nan 0.000 0.407 17 S N 0.773 116.331 115.700 -0.237 0.000 2.370 17 S HA -0.158 4.309 4.470 -0.005 0.000 0.226 17 S C 1.778 176.313 174.600 -0.109 0.000 1.033 17 S CA 1.230 59.331 58.200 -0.166 0.000 1.011 17 S CB -0.258 62.864 63.200 -0.131 0.000 0.852 17 S HN 0.326 nan 8.310 nan 0.000 0.457 18 L N 1.696 122.861 121.223 -0.097 0.000 1.989 18 L HA 0.021 4.358 4.340 -0.005 0.000 0.211 18 L C 2.127 178.975 176.870 -0.035 0.000 1.071 18 L CA 1.850 56.648 54.840 -0.069 0.000 0.749 18 L CB -0.746 41.264 42.059 -0.083 0.000 0.890 18 L HN 0.417 nan 8.230 nan 0.000 0.431 19 I N -0.858 119.706 120.570 -0.009 0.000 2.179 19 I HA -0.317 3.851 4.170 -0.005 0.000 0.242 19 I C 2.490 178.647 176.117 0.066 0.000 1.088 19 I CA 1.671 63.003 61.300 0.054 0.000 1.357 19 I CB -0.276 37.803 38.000 0.132 0.000 1.051 19 I HN 0.295 nan 8.210 nan 0.000 0.409 20 I N 0.896 121.485 120.570 0.033 0.000 2.756 20 I HA -0.230 3.937 4.170 -0.005 0.000 0.262 20 I C 1.396 177.533 176.117 0.033 0.000 1.225 20 I CA 1.325 62.657 61.300 0.054 0.000 1.472 20 I CB -0.138 37.853 38.000 -0.014 0.000 1.094 20 I HN 0.321 nan 8.210 nan 0.000 0.454 21 N N 0.069 118.775 118.700 0.010 0.000 2.205 21 N HA 0.041 4.779 4.740 -0.005 0.000 0.201 21 N C 0.524 176.049 175.510 0.024 0.000 1.128 21 N CA 0.098 53.155 53.050 0.011 0.000 0.867 21 N CB 0.332 38.812 38.487 -0.011 0.000 0.996 21 N HN 0.170 nan 8.380 nan 0.000 0.503 22 T N -0.030 114.548 114.554 0.040 0.000 2.856 22 T HA 0.150 4.497 4.350 -0.005 0.000 0.306 22 T C 1.498 176.252 174.700 0.090 0.000 1.062 22 T CA -0.114 62.020 62.100 0.057 0.000 1.083 22 T CB 1.172 70.078 68.868 0.063 0.000 0.984 22 T HN -0.220 nan 8.240 nan 0.000 0.542 23 V N 3.844 123.815 119.914 0.096 0.000 3.506 23 V HA 0.107 4.224 4.120 -0.005 0.000 0.263 23 V C 0.742 176.921 176.094 0.141 0.000 1.203 23 V CA -0.111 62.247 62.300 0.095 0.000 1.133 23 V CB -1.176 30.686 31.823 0.065 0.000 0.802 23 V HN 0.882 nan 8.190 nan 0.000 0.459 24 Y N 2.089 122.410 120.300 0.034 0.000 3.167 24 Y HA -0.231 4.316 4.550 -0.005 0.000 0.354 24 Y C 1.790 177.725 175.900 0.058 0.000 1.253 24 Y CA 0.633 58.760 58.100 0.046 0.000 1.580 24 Y CB 0.748 39.242 38.460 0.056 0.000 1.164 24 Y HN 0.257 nan 8.280 nan 0.000 0.617 25 S N 1.532 116.946 115.700 -0.476 0.000 2.517 25 S HA 0.047 4.514 4.470 -0.005 0.000 0.214 25 S C 0.603 174.937 174.600 -0.443 0.000 0.991 25 S CA 0.264 58.251 58.200 -0.357 0.000 0.906 25 S CB 0.011 63.087 63.200 -0.207 0.000 0.789 25 S HN 0.668 nan 8.310 nan 0.000 0.513 26 N N 1.610 119.732 118.700 -0.964 0.000 2.761 26 N HA 0.338 5.075 4.740 -0.005 0.000 0.317 26 N C 0.545 176.022 175.510 -0.055 0.000 1.546 26 N CA -0.272 52.523 53.050 -0.425 0.000 1.015 26 N CB 0.090 38.391 38.487 -0.310 0.000 1.343 26 N HN 0.286 nan 8.380 nan 0.000 0.504 27 K N -0.082 120.360 120.400 0.070 0.000 2.360 27 K HA -0.160 4.157 4.320 -0.005 0.000 0.201 27 K C 1.305 178.072 176.600 0.278 0.000 1.046 27 K CA 0.982 57.426 56.287 0.261 0.000 0.945 27 K CB 0.189 32.815 32.500 0.211 0.000 0.750 27 K HN 0.596 nan 8.250 nan 0.000 0.464 28 E N 1.610 121.949 120.200 0.232 0.000 2.267 28 E HA -0.205 4.142 4.350 -0.005 0.000 0.197 28 E C 1.748 178.262 176.600 -0.143 0.000 0.998 28 E CA 1.131 57.599 56.400 0.113 0.000 0.830 28 E CB -0.694 29.158 29.700 0.254 0.000 0.751 28 E HN 0.463 nan 8.360 nan 0.000 0.491 29 I N 0.065 120.581 120.570 -0.089 0.000 2.700 29 I HA -0.141 4.026 4.170 -0.005 0.000 0.261 29 I C 2.252 178.240 176.117 -0.215 0.000 1.219 29 I CA 0.820 61.963 61.300 -0.261 0.000 1.463 29 I CB -0.987 36.938 38.000 -0.125 0.000 1.092 29 I HN 0.175 nan 8.210 nan 0.000 0.452 30 F N 0.882 120.738 119.950 -0.157 0.000 2.161 30 F HA -0.136 4.388 4.527 -0.005 0.000 0.300 30 F C 1.935 177.632 175.800 -0.173 0.000 1.089 30 F CA 1.387 59.283 58.000 -0.173 0.000 1.282 30 F CB -1.070 37.801 39.000 -0.214 0.000 1.010 30 F HN 0.170 nan 8.300 nan 0.000 0.485 31 L N 1.112 121.390 121.223 -1.575 0.000 2.141 31 L HA -0.019 4.318 4.340 -0.005 0.000 0.209 31 L C 2.759 179.356 176.870 -0.456 0.000 1.094 31 L CA 1.559 55.739 54.840 -1.100 0.000 0.763 31 L CB -0.940 40.480 42.059 -1.064 0.000 0.908 31 L HN 0.303 nan 8.230 nan 0.000 0.437 32 R N -0.679 119.601 120.500 -0.366 0.000 2.073 32 R HA -0.158 4.179 4.340 -0.005 0.000 0.234 32 R C 2.005 178.223 176.300 -0.137 0.000 1.134 32 R CA 1.499 57.487 56.100 -0.186 0.000 0.952 32 R CB -0.125 30.058 30.300 -0.195 0.000 0.850 32 R HN 0.361 nan 8.270 nan 0.000 0.433 33 E N 0.910 121.021 120.200 -0.149 0.000 2.077 33 E HA -0.182 4.165 4.350 -0.005 0.000 0.193 33 E C 2.133 178.691 176.600 -0.070 0.000 0.989 33 E CA 1.135 57.483 56.400 -0.088 0.000 0.800 33 E CB -0.251 29.406 29.700 -0.072 0.000 0.746 33 E HN 0.434 nan 8.360 nan 0.000 0.452 34 L N 0.308 121.478 121.223 -0.088 0.000 2.093 34 L HA -0.087 4.250 4.340 -0.005 0.000 0.208 34 L C 2.545 179.380 176.870 -0.057 0.000 1.085 34 L CA 0.719 55.527 54.840 -0.052 0.000 0.755 34 L CB -0.384 41.654 42.059 -0.036 0.000 0.904 34 L HN 0.077 nan 8.230 nan 0.000 0.435 35 I N -0.673 119.852 120.570 -0.076 0.000 2.315 35 I HA -0.230 3.937 4.170 -0.005 0.000 0.248 35 I C 2.591 178.695 176.117 -0.023 0.000 1.117 35 I CA 0.953 62.226 61.300 -0.045 0.000 1.404 35 I CB -0.137 37.838 38.000 -0.042 0.000 1.071 35 I HN 0.172 nan 8.210 nan 0.000 0.419 36 S N 0.995 116.680 115.700 -0.025 0.000 2.368 36 S HA -0.150 4.317 4.470 -0.005 0.000 0.225 36 S C 1.735 176.321 174.600 -0.022 0.000 1.030 36 S CA 1.348 59.542 58.200 -0.008 0.000 0.999 36 S CB -0.372 62.820 63.200 -0.013 0.000 0.844 36 S HN 0.442 nan 8.310 nan 0.000 0.459 37 N N 2.032 120.708 118.700 -0.040 0.000 2.166 37 N HA 0.010 4.747 4.740 -0.005 0.000 0.186 37 N C 1.787 177.249 175.510 -0.081 0.000 1.019 37 N CA 1.257 54.271 53.050 -0.060 0.000 0.856 37 N CB -0.699 37.754 38.487 -0.058 0.000 0.993 37 N HN 0.421 nan 8.380 nan 0.000 0.426 38 A N 0.202 122.975 122.820 -0.078 0.000 1.877 38 A HA -0.138 4.179 4.320 -0.005 0.000 0.216 38 A C 2.458 179.957 177.584 -0.141 0.000 1.186 38 A CA 1.998 53.965 52.037 -0.117 0.000 0.620 38 A CB -1.039 17.899 19.000 -0.102 0.000 0.822 38 A HN 0.320 nan 8.150 nan 0.000 0.443 39 S N -0.319 115.346 115.700 -0.059 0.000 2.370 39 S HA -0.194 4.273 4.470 -0.005 0.000 0.226 39 S C 1.630 176.234 174.600 0.007 0.000 1.033 39 S CA 1.764 59.977 58.200 0.022 0.000 1.011 39 S CB -0.549 62.747 63.200 0.160 0.000 0.852 39 S HN 0.566 nan 8.310 nan 0.000 0.457 40 D N 1.230 121.617 120.400 -0.021 0.000 2.144 40 D HA 0.036 4.673 4.640 -0.005 0.000 0.200 40 D C 2.145 178.400 176.300 -0.074 0.000 0.978 40 D CA 1.221 55.202 54.000 -0.032 0.000 0.833 40 D CB -0.564 40.207 40.800 -0.049 0.000 0.961 40 D HN 0.500 nan 8.370 nan 0.000 0.470 41 A N 0.359 123.108 122.820 -0.120 0.000 1.968 41 A HA -0.051 4.266 4.320 -0.005 0.000 0.217 41 A C 2.322 179.802 177.584 -0.173 0.000 1.169 41 A CA 0.640 52.591 52.037 -0.144 0.000 0.638 41 A CB -0.587 18.314 19.000 -0.165 0.000 0.812 41 A HN 0.179 nan 8.150 nan 0.000 0.446 42 L N -0.543 120.521 121.223 -0.266 0.000 2.093 42 L HA -0.153 4.184 4.340 -0.005 0.000 0.208 42 L C 1.977 178.746 176.870 -0.168 0.000 1.085 42 L CA 1.220 55.810 54.840 -0.417 0.000 0.755 42 L CB -0.480 40.938 42.059 -1.069 0.000 0.904 42 L HN 0.273 nan 8.230 nan 0.000 0.435 43 D N 0.214 120.612 120.400 -0.004 0.000 2.144 43 D HA -0.172 4.465 4.640 -0.005 0.000 0.199 43 D C 2.176 178.529 176.300 0.089 0.000 0.984 43 D CA 1.151 55.235 54.000 0.140 0.000 0.834 43 D CB -0.003 40.870 40.800 0.122 0.000 0.955 43 D HN 0.269 nan 8.370 nan 0.000 0.465 44 K N 0.030 120.436 120.400 0.011 0.000 2.057 44 K HA -0.117 4.200 4.320 -0.005 0.000 0.207 44 K C 2.109 178.738 176.600 0.048 0.000 1.049 44 K CA 0.529 56.822 56.287 0.010 0.000 0.931 44 K CB -0.094 32.378 32.500 -0.046 0.000 0.714 44 K HN 0.066 nan 8.250 nan 0.000 0.440 45 I N 1.273 121.844 120.570 0.001 0.000 2.439 45 I HA -0.181 3.986 4.170 -0.005 0.000 0.251 45 I C 2.262 178.403 176.117 0.040 0.000 1.139 45 I CA 1.165 62.467 61.300 0.003 0.000 1.438 45 I CB -0.097 37.875 38.000 -0.047 0.000 1.085 45 I HN 0.045 nan 8.210 nan 0.000 0.427 46 R N -0.767 119.772 120.500 0.065 0.000 2.066 46 R HA -0.233 4.104 4.340 -0.005 0.000 0.232 46 R C 2.415 178.777 176.300 0.104 0.000 1.131 46 R CA 1.925 58.081 56.100 0.094 0.000 0.955 46 R CB -0.702 29.693 30.300 0.159 0.000 0.851 46 R HN 0.448 nan 8.270 nan 0.000 0.432 47 Y N 1.558 121.870 120.300 0.019 0.000 2.181 47 Y HA -0.226 4.321 4.550 -0.005 0.000 0.288 47 Y C 2.382 178.283 175.900 0.001 0.000 1.146 47 Y CA 2.024 60.130 58.100 0.010 0.000 1.164 47 Y CB -0.096 38.367 38.460 0.006 0.000 0.982 47 Y HN -0.037 nan 8.280 nan 0.000 0.515 48 K N -0.566 119.955 120.400 0.201 0.000 2.097 48 K HA -0.129 4.188 4.320 -0.005 0.000 0.206 48 K C 2.027 178.632 176.600 0.008 0.000 1.049 48 K CA 1.542 57.894 56.287 0.109 0.000 0.933 48 K CB -0.238 32.316 32.500 0.090 0.000 0.717 48 K HN 0.228 nan 8.250 nan 0.000 0.442 49 S N 1.272 116.972 115.700 0.002 0.000 2.507 49 S HA -0.030 4.437 4.470 -0.005 0.000 0.235 49 S C 1.616 176.187 174.600 -0.049 0.000 0.988 49 S CA 0.577 58.767 58.200 -0.016 0.000 0.944 49 S CB -0.166 63.034 63.200 -0.001 0.000 0.762 49 S HN 0.272 nan 8.310 nan 0.000 0.526 50 L N 0.697 121.858 121.223 -0.103 0.000 2.042 50 L HA -0.086 4.251 4.340 -0.005 0.000 0.210 50 L C 1.842 178.648 176.870 -0.108 0.000 1.076 50 L CA 1.043 55.798 54.840 -0.142 0.000 0.749 50 L CB -0.340 41.548 42.059 -0.286 0.000 0.893 50 L HN 0.230 nan 8.230 nan 0.000 0.432 51 S N -2.240 113.403 115.700 -0.095 0.000 2.554 51 S HA 0.069 4.536 4.470 -0.005 0.000 0.226 51 S C -0.068 174.512 174.600 -0.033 0.000 0.980 51 S CA -0.123 58.041 58.200 -0.060 0.000 0.939 51 S CB 0.260 63.428 63.200 -0.054 0.000 0.832 51 S HN 0.280 nan 8.310 nan 0.000 0.486 52 D N 0.993 121.376 120.400 -0.029 0.000 2.826 52 D HA 0.168 4.805 4.640 -0.005 0.000 0.239 52 D C -2.217 174.076 176.300 -0.012 0.000 1.329 52 D CA -1.307 52.684 54.000 -0.015 0.000 0.854 52 D CB 1.053 41.849 40.800 -0.007 0.000 1.494 52 D HN -0.062 nan 8.370 nan 0.000 0.540 53 P HA -0.218 nan 4.420 nan 0.000 0.218 53 P C 1.308 178.607 177.300 -0.001 0.000 1.146 53 P CA 0.940 64.035 63.100 -0.008 0.000 0.813 53 P CB 0.146 31.841 31.700 -0.009 0.000 0.778 54 K N 0.140 120.540 120.400 -0.001 0.000 2.280 54 K HA -0.164 4.153 4.320 -0.005 0.000 0.202 54 K C 1.896 178.498 176.600 0.004 0.000 1.047 54 K CA 1.025 57.314 56.287 0.002 0.000 0.942 54 K CB -0.587 31.915 32.500 0.002 0.000 0.739 54 K HN 0.051 nan 8.250 nan 0.000 0.457 55 Q N 0.937 120.738 119.800 0.002 0.000 2.297 55 Q HA -0.076 4.261 4.340 -0.005 0.000 0.208 55 Q C 2.115 178.116 176.000 0.002 0.000 0.981 55 Q CA 1.121 56.925 55.803 0.002 0.000 0.876 55 Q CB -0.171 28.568 28.738 0.001 0.000 0.921 55 Q HN 0.495 nan 8.270 nan 0.000 0.446 56 L N -0.077 121.149 121.223 0.005 0.000 2.270 56 L HA -0.067 4.270 4.340 -0.005 0.000 0.210 56 L C 1.980 178.859 176.870 0.015 0.000 1.104 56 L CA 0.385 55.231 54.840 0.010 0.000 0.804 56 L CB -0.206 41.862 42.059 0.015 0.000 0.937 56 L HN 0.159 nan 8.230 nan 0.000 0.450 57 E N 0.070 120.278 120.200 0.013 0.000 2.219 57 E HA -0.229 4.118 4.350 -0.005 0.000 0.198 57 E C 1.965 178.576 176.600 0.019 0.000 0.998 57 E CA 1.809 58.218 56.400 0.016 0.000 0.818 57 E CB -0.111 29.596 29.700 0.012 0.000 0.741 57 E HN 0.587 nan 8.360 nan 0.000 0.477 58 T N -1.272 113.292 114.554 0.016 0.000 3.035 58 T HA -0.117 4.230 4.350 -0.005 0.000 0.268 58 T C 0.788 175.505 174.700 0.027 0.000 1.109 58 T CA 0.984 63.094 62.100 0.018 0.000 1.119 58 T CB 0.178 69.052 68.868 0.011 0.000 0.900 58 T HN -0.027 nan 8.240 nan 0.000 0.503 59 E N 0.500 120.719 120.200 0.032 0.000 2.721 59 E HA 0.296 4.643 4.350 -0.005 0.000 0.392 59 E C -2.679 173.959 176.600 0.064 0.000 1.068 59 E CA -1.538 54.897 56.400 0.058 0.000 0.744 59 E CB 0.720 30.452 29.700 0.054 0.000 1.593 59 E HN -0.053 nan 8.360 nan 0.000 0.382 60 P HA -0.121 nan 4.420 nan 0.000 0.217 60 P C -0.340 177.015 177.300 0.093 0.000 1.151 60 P CA 1.201 64.339 63.100 0.063 0.000 0.849 60 P CB 0.232 31.963 31.700 0.052 0.000 0.787 61 D N -0.142 120.346 120.400 0.146 0.000 2.264 61 D HA 0.185 4.822 4.640 -0.005 0.000 0.250 61 D C 0.206 176.673 176.300 0.278 0.000 1.113 61 D CA -0.004 54.130 54.000 0.222 0.000 0.871 61 D CB 0.879 41.823 40.800 0.240 0.000 1.167 61 D HN 0.057 nan 8.370 nan 0.000 0.447 62 L N 3.755 125.109 121.223 0.219 0.000 2.265 62 L HA 0.466 4.803 4.340 -0.005 0.000 0.289 62 L C -0.382 176.600 176.870 0.187 0.000 1.033 62 L CA -0.726 54.155 54.840 0.070 0.000 0.814 62 L CB -0.123 41.996 42.059 0.101 0.000 1.203 62 L HN 0.337 nan 8.230 nan 0.000 0.423 63 F N 2.154 122.077 119.950 -0.044 0.000 2.741 63 F HA 0.734 5.258 4.527 -0.004 0.000 0.313 63 F C -1.358 174.415 175.800 -0.045 0.000 1.153 63 F CA -1.268 56.732 58.000 -0.000 0.000 0.931 63 F CB 1.296 40.306 39.000 0.016 0.000 1.335 63 F HN 0.057 nan 8.300 nan 0.000 0.460 64 I N 2.087 122.763 120.570 0.175 0.000 2.436 64 I HA 0.547 4.714 4.170 -0.005 0.000 0.289 64 I C -0.813 175.463 176.117 0.264 0.000 1.010 64 I CA -0.695 60.654 61.300 0.082 0.000 1.098 64 I CB 2.166 40.193 38.000 0.044 0.000 1.266 64 I HN 0.719 nan 8.210 nan 0.000 0.434 65 R N 6.918 127.571 120.500 0.254 0.000 2.513 65 R HA 0.680 5.017 4.340 -0.005 0.000 0.301 65 R C -1.665 174.704 176.300 0.115 0.000 0.968 65 R CA -0.567 55.663 56.100 0.217 0.000 0.872 65 R CB 1.661 32.138 30.300 0.295 0.000 1.177 65 R HN 0.611 nan 8.270 nan 0.000 0.444 66 I N 3.368 123.984 120.570 0.077 0.000 2.362 66 I HA 0.294 4.461 4.170 -0.005 0.000 0.289 66 I C -0.502 175.643 176.117 0.046 0.000 0.994 66 I CA -0.558 60.775 61.300 0.055 0.000 1.158 66 I CB 2.315 40.343 38.000 0.047 0.000 1.315 66 I HN 0.546 nan 8.210 nan 0.000 0.451 67 T N 6.861 121.438 114.554 0.039 0.000 2.892 67 T HA 0.364 4.711 4.350 -0.005 0.000 0.311 67 T C -2.605 172.105 174.700 0.017 0.000 1.033 67 T CA -1.397 60.719 62.100 0.026 0.000 0.991 67 T CB 1.433 70.314 68.868 0.021 0.000 0.981 67 T HN 0.202 nan 8.240 nan 0.000 0.457 68 P HA 0.377 nan 4.420 nan 0.000 0.280 68 P C -0.496 176.804 177.300 0.001 0.000 1.244 68 P CA -0.621 62.490 63.100 0.018 0.000 0.784 68 P CB 0.671 32.390 31.700 0.032 0.000 0.913 69 K N 4.494 124.885 120.400 -0.016 0.000 2.762 69 K HA 0.231 4.548 4.320 -0.005 0.000 0.180 69 K C -2.079 174.511 176.600 -0.017 0.000 1.067 69 K CA -1.556 54.718 56.287 -0.021 0.000 0.973 69 K CB 1.021 33.494 32.500 -0.044 0.000 1.290 69 K HN 0.238 nan 8.250 nan 0.000 0.604 70 P HA -0.298 nan 4.420 nan 0.000 0.216 70 P C 1.502 178.807 177.300 0.008 0.000 1.157 70 P CA 1.887 64.989 63.100 0.005 0.000 0.880 70 P CB 0.366 32.071 31.700 0.007 0.000 0.791 71 E N -0.144 120.061 120.200 0.008 0.000 2.219 71 E HA -0.274 4.073 4.350 -0.005 0.000 0.198 71 E C 1.726 178.339 176.600 0.023 0.000 0.998 71 E CA 1.630 58.039 56.400 0.015 0.000 0.818 71 E CB -1.472 28.237 29.700 0.014 0.000 0.741 71 E HN 0.537 nan 8.360 nan 0.000 0.477 72 Q N -1.595 118.214 119.800 0.015 0.000 2.217 72 Q HA 0.242 4.579 4.340 -0.005 0.000 0.217 72 Q C -0.144 175.869 176.000 0.023 0.000 0.844 72 Q CA 0.059 55.879 55.803 0.028 0.000 0.957 72 Q CB 0.665 29.406 28.738 0.006 0.000 1.127 72 Q HN 0.421 nan 8.270 nan 0.000 0.503 73 K N 0.365 120.770 120.400 0.008 0.000 3.096 73 K HA -0.154 4.163 4.320 -0.005 0.000 0.266 73 K C -1.103 175.472 176.600 -0.043 0.000 1.043 73 K CA 0.166 56.459 56.287 0.011 0.000 0.758 73 K CB -1.563 30.967 32.500 0.051 0.000 1.260 73 K HN 0.026 nan 8.250 nan 0.000 0.481 74 V N 1.050 120.898 119.914 -0.110 0.000 2.680 74 V HA 0.567 4.684 4.120 -0.005 0.000 0.309 74 V C -0.610 175.405 176.094 -0.131 0.000 1.052 74 V CA -0.974 61.183 62.300 -0.239 0.000 0.908 74 V CB 1.915 33.494 31.823 -0.407 0.000 1.001 74 V HN 0.243 nan 8.190 nan 0.000 0.431 75 L N 4.176 125.326 121.223 -0.121 0.000 2.376 75 L HA 0.621 4.958 4.340 -0.005 0.000 0.275 75 L C -0.412 176.435 176.870 -0.038 0.000 0.987 75 L CA 0.142 54.965 54.840 -0.028 0.000 0.828 75 L CB 1.765 43.855 42.059 0.052 0.000 1.249 75 L HN 0.691 nan 8.230 nan 0.000 0.409 76 E N 5.183 125.374 120.200 -0.015 0.000 2.166 76 E HA 0.513 4.860 4.350 -0.005 0.000 0.275 76 E C -1.238 175.378 176.600 0.027 0.000 0.941 76 E CA -0.647 55.751 56.400 -0.004 0.000 0.784 76 E CB 2.252 31.948 29.700 -0.007 0.000 1.115 76 E HN 0.429 nan 8.360 nan 0.000 0.399 77 I N 2.963 123.550 120.570 0.029 0.000 2.382 77 I HA 0.300 4.467 4.170 -0.005 0.000 0.285 77 I C -0.124 176.003 176.117 0.015 0.000 1.007 77 I CA -0.289 61.028 61.300 0.027 0.000 1.142 77 I CB 1.296 39.308 38.000 0.021 0.000 1.289 77 I HN 0.296 nan 8.210 nan 0.000 0.453 78 R N 4.584 125.099 120.500 0.025 0.000 2.778 78 R HA 0.762 5.099 4.340 -0.005 0.000 0.277 78 R C -1.636 174.613 176.300 -0.084 0.000 0.977 78 R CA -0.544 55.556 56.100 0.001 0.000 0.950 78 R CB 1.715 32.058 30.300 0.073 0.000 1.165 78 R HN 0.779 nan 8.270 nan 0.000 0.474 79 D N -0.108 120.167 120.400 -0.208 0.000 2.661 79 D HA 0.144 4.781 4.640 -0.005 0.000 0.228 79 D C -0.990 175.001 176.300 -0.514 0.000 1.183 79 D CA -0.812 52.941 54.000 -0.411 0.000 0.844 79 D CB 1.998 42.618 40.800 -0.301 0.000 1.555 79 D HN 0.364 nan 8.370 nan 0.000 0.453 80 S N -0.056 115.185 115.700 -0.764 0.000 2.519 80 S HA 0.523 4.990 4.470 -0.005 0.000 0.245 80 S C 0.880 175.271 174.600 -0.350 0.000 1.152 80 S CA -0.553 57.325 58.200 -0.537 0.000 1.175 80 S CB -0.142 62.684 63.200 -0.624 0.000 0.829 80 S HN 0.689 nan 8.310 nan 0.000 0.472 81 G N 1.196 109.807 108.800 -0.314 0.000 2.489 81 G HA2 0.413 4.370 3.960 -0.005 0.000 0.271 81 G HA3 0.413 4.370 3.960 -0.005 0.000 0.271 81 G C 0.740 175.544 174.900 -0.160 0.000 1.427 81 G CA -0.663 44.290 45.100 -0.245 0.000 1.057 81 G HN 0.432 nan 8.290 nan 0.000 0.532 82 I N -0.144 120.349 120.570 -0.128 0.000 2.454 82 I HA 0.131 4.298 4.170 -0.005 0.000 0.254 82 I C 1.416 177.481 176.117 -0.086 0.000 1.156 82 I CA 1.488 62.734 61.300 -0.090 0.000 1.433 82 I CB -0.533 37.422 38.000 -0.075 0.000 1.082 82 I HN 0.934 nan 8.210 nan 0.000 0.432 83 G N 0.961 109.698 108.800 -0.105 0.000 2.860 83 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.553 83 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.553 83 G C -0.532 174.312 174.900 -0.093 0.000 1.439 83 G CA -0.187 44.859 45.100 -0.091 0.000 0.879 83 G HN 0.267 nan 8.290 nan 0.000 0.545 84 M N 1.061 120.608 119.600 -0.088 0.000 2.393 84 M HA 0.466 4.943 4.480 -0.005 0.000 0.299 84 M C 0.793 177.052 176.300 -0.069 0.000 1.103 84 M CA -0.406 54.832 55.300 -0.104 0.000 0.910 84 M CB 2.532 35.033 32.600 -0.166 0.000 1.659 84 M HN 1.078 nan 8.290 nan 0.000 0.445 85 T N -1.715 112.792 114.554 -0.079 0.000 2.754 85 T HA 0.255 4.602 4.350 -0.005 0.000 0.286 85 T C 1.007 175.602 174.700 -0.175 0.000 0.997 85 T CA -0.526 61.529 62.100 -0.076 0.000 0.982 85 T CB 1.211 70.036 68.868 -0.072 0.000 1.027 85 T HN 0.842 nan 8.240 nan 0.000 0.529 86 K N 0.248 120.444 120.400 -0.340 0.000 2.032 86 K HA -0.148 4.169 4.320 -0.005 0.000 0.209 86 K C 2.454 178.864 176.600 -0.316 0.000 1.048 86 K CA 1.460 57.403 56.287 -0.574 0.000 0.927 86 K CB -0.957 30.940 32.500 -1.004 0.000 0.712 86 K HN 0.717 nan 8.250 nan 0.000 0.441 87 A N 1.308 123.992 122.820 -0.227 0.000 1.908 87 A HA -0.204 4.113 4.320 -0.005 0.000 0.218 87 A C 1.846 179.335 177.584 -0.159 0.000 1.181 87 A CA 1.823 53.763 52.037 -0.162 0.000 0.627 87 A CB -0.483 18.453 19.000 -0.107 0.000 0.818 87 A HN 0.525 nan 8.150 nan 0.000 0.445 88 E N -0.228 119.877 120.200 -0.158 0.000 2.106 88 E HA -0.125 4.222 4.350 -0.005 0.000 0.192 88 E C 1.956 178.422 176.600 -0.224 0.000 0.984 88 E CA 1.006 57.306 56.400 -0.166 0.000 0.806 88 E CB -0.293 29.316 29.700 -0.151 0.000 0.750 88 E HN 0.632 nan 8.360 nan 0.000 0.458 89 L N 0.714 121.794 121.223 -0.238 0.000 2.012 89 L HA -0.220 4.117 4.340 -0.005 0.000 0.210 89 L C 2.480 179.163 176.870 -0.311 0.000 1.073 89 L CA 1.139 55.791 54.840 -0.314 0.000 0.748 89 L CB -0.405 41.550 42.059 -0.173 0.000 0.891 89 L HN 0.155 nan 8.230 nan 0.000 0.431 90 I N -0.215 120.232 120.570 -0.204 0.000 2.208 90 I HA -0.322 3.845 4.170 -0.005 0.000 0.245 90 I C 2.270 178.322 176.117 -0.109 0.000 1.097 90 I CA 1.755 62.955 61.300 -0.166 0.000 1.363 90 I CB -0.396 37.382 38.000 -0.370 0.000 1.051 90 I HN 0.355 nan 8.210 nan 0.000 0.413 91 N N 0.862 119.481 118.700 -0.134 0.000 2.092 91 N HA -0.163 4.574 4.740 -0.005 0.000 0.189 91 N C 1.655 177.101 175.510 -0.106 0.000 1.040 91 N CA 1.507 54.504 53.050 -0.088 0.000 0.845 91 N CB 0.044 38.477 38.487 -0.090 0.000 1.017 91 N HN 0.162 nan 8.380 nan 0.000 0.426 92 N N 0.136 118.724 118.700 -0.187 0.000 2.244 92 N HA -0.041 4.696 4.740 -0.005 0.000 0.183 92 N C 0.326 175.660 175.510 -0.293 0.000 1.016 92 N CA 0.725 53.639 53.050 -0.227 0.000 0.866 92 N CB -0.072 38.239 38.487 -0.294 0.000 0.980 92 N HN 0.353 nan 8.380 nan 0.000 0.430 93 L N -0.448 120.511 121.223 -0.441 0.000 2.978 93 L HA 0.411 4.748 4.340 -0.005 0.000 0.239 93 L C 1.112 177.940 176.870 -0.070 0.000 1.293 93 L CA -0.228 54.280 54.840 -0.554 0.000 1.085 93 L CB 0.164 41.329 42.059 -1.490 0.000 1.432 93 L HN 0.206 nan 8.230 nan 0.000 0.512 94 G N -0.449 108.445 108.800 0.157 0.000 3.768 94 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.214 94 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.214 94 G C 1.027 176.180 174.900 0.421 0.000 1.058 94 G CA 0.381 45.749 45.100 0.446 0.000 0.890 94 G HN 0.248 nan 8.290 nan 0.000 0.393 95 T N -0.328 114.405 114.554 0.298 0.000 2.978 95 T HA 0.346 4.693 4.350 -0.005 0.000 0.262 95 T C 1.141 175.938 174.700 0.160 0.000 1.063 95 T CA 0.640 62.882 62.100 0.235 0.000 1.140 95 T CB 0.150 69.126 68.868 0.181 0.000 0.886 95 T HN 0.189 nan 8.240 nan 0.000 0.470 96 I N 2.600 123.243 120.570 0.121 0.000 2.396 96 I HA 0.548 4.715 4.170 -0.005 0.000 0.292 96 I C 0.945 177.122 176.117 0.101 0.000 0.999 96 I CA -1.593 59.759 61.300 0.087 0.000 1.310 96 I CB 0.325 38.353 38.000 0.046 0.000 1.404 96 I HN 0.291 nan 8.210 nan 0.000 0.496 97 A N 7.782 130.654 122.820 0.086 0.000 2.498 97 A HA 0.221 4.538 4.320 -0.005 0.000 0.239 97 A C 0.294 177.923 177.584 0.075 0.000 1.068 97 A CA -0.138 51.949 52.037 0.083 0.000 0.766 97 A CB 0.114 19.153 19.000 0.066 0.000 1.003 97 A HN 0.701 nan 8.150 nan 0.000 0.497 98 K N 2.052 122.502 120.400 0.083 0.000 2.221 98 K HA 0.278 4.595 4.320 -0.005 0.000 0.258 98 K C 0.955 177.604 176.600 0.082 0.000 0.944 98 K CA -0.261 56.076 56.287 0.084 0.000 0.823 98 K CB 1.719 34.287 32.500 0.113 0.000 1.113 98 K HN 0.691 nan 8.250 nan 0.000 0.431 99 S N 2.046 117.790 115.700 0.073 0.000 2.413 99 S HA -0.174 4.293 4.470 -0.005 0.000 0.237 99 S C 1.422 176.093 174.600 0.119 0.000 1.044 99 S CA 2.146 60.392 58.200 0.077 0.000 1.024 99 S CB -0.123 63.111 63.200 0.056 0.000 0.829 99 S HN 0.860 nan 8.310 nan 0.000 0.475 100 G N -1.195 107.699 108.800 0.156 0.000 3.192 100 G HA2 0.181 4.138 3.960 -0.005 0.000 0.239 100 G HA3 0.181 4.138 3.960 -0.005 0.000 0.239 100 G C 1.104 176.149 174.900 0.241 0.000 1.084 100 G CA 0.563 45.822 45.100 0.264 0.000 0.784 100 G HN 0.503 nan 8.290 nan 0.000 0.540 101 T N 1.594 116.238 114.554 0.150 0.000 2.597 101 T HA -0.135 4.212 4.350 -0.005 0.000 0.267 101 T C 2.791 177.541 174.700 0.084 0.000 1.053 101 T CA 2.530 64.692 62.100 0.104 0.000 1.165 101 T CB -0.313 68.580 68.868 0.042 0.000 0.863 101 T HN 0.493 nan 8.240 nan 0.000 0.427 102 K N 1.219 121.656 120.400 0.062 0.000 2.057 102 K HA 0.297 4.614 4.320 -0.005 0.000 0.207 102 K C 2.581 179.193 176.600 0.020 0.000 1.049 102 K CA 1.593 57.896 56.287 0.026 0.000 0.931 102 K CB -1.361 31.156 32.500 0.028 0.000 0.714 102 K HN 0.495 nan 8.250 nan 0.000 0.440 103 A N 0.043 122.919 122.820 0.092 0.000 1.902 103 A HA 0.061 4.378 4.320 -0.005 0.000 0.217 103 A C 2.197 179.737 177.584 -0.073 0.000 1.181 103 A CA 1.690 53.803 52.037 0.127 0.000 0.623 103 A CB -0.549 18.649 19.000 0.331 0.000 0.818 103 A HN 0.653 nan 8.150 nan 0.000 0.443 104 F N 0.384 120.091 119.950 -0.404 0.000 2.134 104 F HA -0.144 4.380 4.527 -0.005 0.000 0.299 104 F C 2.264 177.770 175.800 -0.490 0.000 1.097 104 F CA 1.855 59.290 58.000 -0.941 0.000 1.264 104 F CB -0.400 38.196 39.000 -0.673 0.000 1.001 104 F HN 0.149 nan 8.300 nan 0.000 0.479 105 M N -0.046 119.311 119.600 -0.405 0.000 2.117 105 M HA -0.220 4.257 4.480 -0.005 0.000 0.262 105 M C 2.001 178.091 176.300 -0.350 0.000 1.065 105 M CA 1.974 57.025 55.300 -0.415 0.000 1.114 105 M CB -0.611 31.872 32.600 -0.194 0.000 1.361 105 M HN 0.197 nan 8.290 nan 0.000 0.408 106 E N 0.364 120.422 120.200 -0.237 0.000 2.150 106 E HA -0.112 4.235 4.350 -0.005 0.000 0.193 106 E C 2.087 178.571 176.600 -0.192 0.000 0.985 106 E CA 1.081 57.384 56.400 -0.162 0.000 0.814 106 E CB -0.137 29.517 29.700 -0.077 0.000 0.752 106 E HN 0.500 nan 8.360 nan 0.000 0.466 107 A N 1.223 123.876 122.820 -0.278 0.000 1.898 107 A HA -0.139 4.178 4.320 -0.005 0.000 0.216 107 A C 2.173 179.573 177.584 -0.306 0.000 1.181 107 A CA 0.928 52.819 52.037 -0.244 0.000 0.620 107 A CB -0.558 18.261 19.000 -0.300 0.000 0.819 107 A HN 0.133 nan 8.150 nan 0.000 0.442 108 L N -0.474 120.437 121.223 -0.521 0.000 2.046 108 L HA -0.163 4.174 4.340 -0.005 0.000 0.208 108 L C 2.803 179.519 176.870 -0.257 0.000 1.077 108 L CA 1.477 56.044 54.840 -0.455 0.000 0.747 108 L CB -0.420 41.260 42.059 -0.631 0.000 0.896 108 L HN 0.324 nan 8.230 nan 0.000 0.432 109 S N -0.211 115.352 115.700 -0.227 0.000 2.419 109 S HA -0.138 4.329 4.470 -0.005 0.000 0.233 109 S C 1.932 176.473 174.600 -0.099 0.000 1.016 109 S CA 1.175 59.290 58.200 -0.141 0.000 0.974 109 S CB -0.172 62.955 63.200 -0.121 0.000 0.786 109 S HN 0.506 nan 8.310 nan 0.000 0.492 110 A N -0.044 122.717 122.820 -0.098 0.000 2.208 110 A HA 0.501 4.818 4.320 -0.005 0.000 0.209 110 A C 1.607 179.165 177.584 -0.044 0.000 1.161 110 A CA 0.922 52.925 52.037 -0.056 0.000 0.782 110 A CB -0.389 18.587 19.000 -0.040 0.000 0.816 110 A HN 0.791 nan 8.150 nan 0.000 0.477 111 G N -2.296 106.467 108.800 -0.063 0.000 2.192 111 G HA2 0.193 4.150 3.960 -0.005 0.000 0.193 111 G HA3 0.193 4.150 3.960 -0.005 0.000 0.193 111 G C 0.435 175.319 174.900 -0.028 0.000 0.999 111 G CA 0.029 45.108 45.100 -0.035 0.000 0.659 111 G HN 1.451 nan 8.290 nan 0.000 0.503 112 A N 0.384 123.170 122.820 -0.056 0.000 2.520 112 A HA 0.435 4.752 4.320 -0.005 0.000 0.235 112 A C 0.516 178.085 177.584 -0.025 0.000 1.065 112 A CA 0.739 52.763 52.037 -0.022 0.000 0.764 112 A CB 0.250 19.225 19.000 -0.042 0.000 1.002 112 A HN 0.388 nan 8.150 nan 0.000 0.502 113 D N 1.673 122.102 120.400 0.048 0.000 2.390 113 D HA 0.128 4.765 4.640 -0.005 0.000 0.249 113 D C 1.284 177.581 176.300 -0.005 0.000 1.144 113 D CA -0.149 53.886 54.000 0.059 0.000 0.880 113 D CB 1.174 42.059 40.800 0.141 0.000 1.182 113 D HN 0.171 nan 8.370 nan 0.000 0.451 114 V N 3.555 123.305 119.914 -0.273 0.000 2.660 114 V HA -0.232 3.885 4.120 -0.005 0.000 0.257 114 V C 2.471 178.528 176.094 -0.060 0.000 1.088 114 V CA 1.837 63.976 62.300 -0.269 0.000 1.106 114 V CB -0.590 30.673 31.823 -0.933 0.000 0.686 114 V HN 0.608 nan 8.190 nan 0.000 0.481 115 S N -0.696 114.992 115.700 -0.019 0.000 2.469 115 S HA -0.136 4.331 4.470 -0.005 0.000 0.238 115 S C 1.798 176.452 174.600 0.091 0.000 0.998 115 S CA 1.256 59.501 58.200 0.074 0.000 0.957 115 S CB -0.327 62.961 63.200 0.146 0.000 0.764 115 S HN 0.611 nan 8.310 nan 0.000 0.514 116 M N 0.478 120.184 119.600 0.177 0.000 2.562 116 M HA 0.104 4.581 4.480 -0.005 0.000 0.257 116 M C 1.891 178.308 176.300 0.194 0.000 1.099 116 M CA 0.405 55.859 55.300 0.258 0.000 1.099 116 M CB -0.363 32.502 32.600 0.442 0.000 1.427 116 M HN 0.414 nan 8.290 nan 0.000 0.489 117 I N 0.736 121.235 120.570 -0.118 0.000 2.181 117 I HA -0.323 3.844 4.170 -0.005 0.000 0.247 117 I C 2.157 178.103 176.117 -0.285 0.000 1.081 117 I CA 1.960 62.801 61.300 -0.765 0.000 1.340 117 I CB -0.294 37.288 38.000 -0.697 0.000 1.036 117 I HN 0.343 nan 8.210 nan 0.000 0.417 118 G N -0.639 108.096 108.800 -0.108 0.000 2.422 118 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.218 118 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.218 118 G C 1.457 176.345 174.900 -0.020 0.000 1.146 118 G CA 0.636 45.705 45.100 -0.052 0.000 0.769 118 G HN 0.547 nan 8.290 nan 0.000 0.547 119 Q N -0.892 118.915 119.800 0.011 0.000 2.369 119 Q HA 0.070 4.407 4.340 -0.005 0.000 0.206 119 Q C 1.265 177.151 176.000 -0.189 0.000 0.963 119 Q CA 0.440 56.198 55.803 -0.075 0.000 0.894 119 Q CB -0.043 28.641 28.738 -0.090 0.000 0.965 119 Q HN 0.584 nan 8.270 nan 0.000 0.475 120 F N -0.787 119.114 119.950 -0.081 0.000 2.693 120 F HA 0.255 4.779 4.527 -0.005 0.000 0.303 120 F C 1.419 177.188 175.800 -0.051 0.000 1.097 120 F CA 0.387 58.359 58.000 -0.046 0.000 1.330 120 F CB 0.647 39.627 39.000 -0.032 0.000 1.067 120 F HN 0.074 nan 8.300 nan 0.000 0.565 121 G N 0.685 109.516 108.800 0.051 0.000 2.153 121 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.252 121 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.252 121 G C 0.560 175.499 174.900 0.065 0.000 0.994 121 G CA 0.582 45.702 45.100 0.034 0.000 0.698 121 G HN 0.639 nan 8.290 nan 0.000 0.521 122 V N -2.908 117.041 119.914 0.058 0.000 2.991 122 V HA 0.704 4.821 4.120 -0.005 0.000 0.355 122 V C 1.829 177.987 176.094 0.107 0.000 1.384 122 V CA 0.899 63.295 62.300 0.160 0.000 1.171 122 V CB 0.053 31.992 31.823 0.194 0.000 1.190 122 V HN 0.786 nan 8.190 nan 0.000 0.540 123 G N 0.781 109.583 108.800 0.002 0.000 2.462 123 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.220 123 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.220 123 G C 1.112 176.002 174.900 -0.016 0.000 1.121 123 G CA 1.291 46.369 45.100 -0.036 0.000 0.758 123 G HN 0.633 nan 8.290 nan 0.000 0.559 124 F N 1.188 121.021 119.950 -0.196 0.000 2.115 124 F HA -0.189 4.335 4.527 -0.005 0.000 0.300 124 F C 2.200 177.791 175.800 -0.349 0.000 1.092 124 F CA 1.221 59.012 58.000 -0.348 0.000 1.245 124 F CB -0.364 38.287 39.000 -0.582 0.000 0.995 124 F HN 0.232 nan 8.300 nan 0.000 0.481 125 Y N 0.664 120.893 120.300 -0.118 0.000 2.639 125 Y HA -0.100 4.447 4.550 -0.005 0.000 0.297 125 Y C 2.762 178.621 175.900 -0.068 0.000 1.151 125 Y CA 0.890 58.929 58.100 -0.103 0.000 1.335 125 Y CB -1.307 37.233 38.460 0.133 0.000 0.994 125 Y HN 0.245 nan 8.280 nan 0.000 0.548 126 S N 0.282 115.970 115.700 -0.021 0.000 2.507 126 S HA -0.162 4.305 4.470 -0.005 0.000 0.235 126 S C 1.828 176.395 174.600 -0.055 0.000 0.988 126 S CA 1.016 59.225 58.200 0.015 0.000 0.944 126 S CB -0.997 62.213 63.200 0.017 0.000 0.762 126 S HN 0.562 nan 8.310 nan 0.000 0.526 127 L N -1.800 119.260 121.223 -0.271 0.000 2.191 127 L HA 0.254 4.591 4.340 -0.005 0.000 0.212 127 L C 1.795 178.387 176.870 -0.462 0.000 1.103 127 L CA 1.381 55.966 54.840 -0.425 0.000 0.769 127 L CB -1.449 40.213 42.059 -0.662 0.000 0.908 127 L HN 0.123 nan 8.230 nan 0.000 0.438 128 F N 0.040 119.905 119.950 -0.142 0.000 2.722 128 F HA 0.062 4.586 4.527 -0.004 0.000 0.298 128 F C 1.988 177.743 175.800 -0.074 0.000 1.175 128 F CA 0.601 58.550 58.000 -0.084 0.000 1.462 128 F CB -0.671 38.311 39.000 -0.031 0.000 1.111 128 F HN 0.091 nan 8.300 nan 0.000 0.592 129 L N -0.548 120.691 121.223 0.027 0.000 2.093 129 L HA -0.132 4.205 4.340 -0.005 0.000 0.208 129 L C 2.147 178.982 176.870 -0.057 0.000 1.085 129 L CA 1.187 56.047 54.840 0.032 0.000 0.755 129 L CB -0.442 41.659 42.059 0.070 0.000 0.904 129 L HN 0.190 nan 8.230 nan 0.000 0.435 130 V N -5.005 114.753 119.914 -0.259 0.000 3.645 130 V HA 0.521 4.639 4.120 -0.005 0.000 0.275 130 V C 0.592 176.563 176.094 -0.205 0.000 1.356 130 V CA 0.054 62.175 62.300 -0.299 0.000 1.051 130 V CB 0.064 31.458 31.823 -0.715 0.000 0.828 130 V HN 0.119 nan 8.190 nan 0.000 0.441 131 A N 1.423 124.134 122.820 -0.181 0.000 2.413 131 A HA 0.748 5.065 4.320 -0.005 0.000 0.307 131 A C -0.135 177.515 177.584 0.109 0.000 1.087 131 A CA 0.170 52.169 52.037 -0.063 0.000 0.750 131 A CB 1.682 20.594 19.000 -0.147 0.000 1.296 131 A HN 0.429 nan 8.150 nan 0.000 0.423 132 D N -0.174 120.327 120.400 0.169 0.000 2.431 132 D HA 0.241 4.878 4.640 -0.005 0.000 0.213 132 D C 0.359 176.824 176.300 0.275 0.000 1.130 132 D CA 0.028 54.173 54.000 0.242 0.000 0.834 132 D CB 0.328 41.208 40.800 0.134 0.000 0.985 132 D HN 0.459 nan 8.370 nan 0.000 0.504 133 R N -0.200 120.456 120.500 0.260 0.000 2.604 133 R HA 0.582 4.919 4.340 -0.005 0.000 0.261 133 R C -2.433 174.045 176.300 0.296 0.000 1.080 133 R CA -0.903 55.330 56.100 0.222 0.000 0.917 133 R CB 2.278 32.556 30.300 -0.037 0.000 1.252 133 R HN -0.023 nan 8.270 nan 0.000 0.456 134 V N 3.351 123.442 119.914 0.295 0.000 2.932 134 V HA 0.466 4.583 4.120 -0.005 0.000 0.307 134 V C -1.680 174.667 176.094 0.421 0.000 1.147 134 V CA -0.433 62.074 62.300 0.344 0.000 0.951 134 V CB 2.471 34.387 31.823 0.154 0.000 1.031 134 V HN 0.870 nan 8.190 nan 0.000 0.426 135 Q N 3.915 123.983 119.800 0.446 0.000 2.331 135 Q HA 0.658 4.995 4.340 -0.005 0.000 0.267 135 Q C -1.412 174.815 176.000 0.378 0.000 1.006 135 Q CA -0.689 55.365 55.803 0.417 0.000 0.818 135 Q CB 2.637 31.603 28.738 0.381 0.000 1.276 135 Q HN 0.639 nan 8.270 nan 0.000 0.450 136 V N 4.967 125.148 119.914 0.446 0.000 2.328 136 V HA 0.390 4.507 4.120 -0.005 0.000 0.278 136 V C -0.324 175.895 176.094 0.208 0.000 1.021 136 V CA -0.413 62.041 62.300 0.257 0.000 0.838 136 V CB 0.879 32.761 31.823 0.098 0.000 0.999 136 V HN 0.651 nan 8.190 nan 0.000 0.447 137 I N 4.148 124.802 120.570 0.140 0.000 2.321 137 I HA 0.532 4.699 4.170 -0.005 0.000 0.291 137 I C 0.243 176.401 176.117 0.069 0.000 0.998 137 I CA 0.242 61.614 61.300 0.121 0.000 1.227 137 I CB 1.617 39.679 38.000 0.104 0.000 1.368 137 I HN 0.570 nan 8.210 nan 0.000 0.466 138 S N 5.092 120.838 115.700 0.077 0.000 2.540 138 S HA 0.624 5.091 4.470 -0.005 0.000 0.275 138 S C -1.061 173.574 174.600 0.059 0.000 1.123 138 S CA -0.687 57.533 58.200 0.034 0.000 0.907 138 S CB 1.499 64.691 63.200 -0.014 0.000 1.081 138 S HN 0.512 nan 8.310 nan 0.000 0.476 139 K N 2.071 122.486 120.400 0.025 0.000 2.579 139 K HA 0.560 4.877 4.320 -0.005 0.000 0.250 139 K C -0.810 175.794 176.600 0.008 0.000 0.952 139 K CA -0.296 56.012 56.287 0.034 0.000 0.857 139 K CB 1.545 34.060 32.500 0.025 0.000 1.123 139 K HN 0.464 nan 8.250 nan 0.000 0.433 140 S N 3.113 118.823 115.700 0.017 0.000 2.617 140 S HA 0.325 4.792 4.470 -0.005 0.000 0.283 140 S C 0.550 175.155 174.600 0.008 0.000 1.189 140 S CA -0.598 57.600 58.200 -0.004 0.000 1.036 140 S CB 0.755 63.947 63.200 -0.013 0.000 1.014 140 S HN 0.645 nan 8.310 nan 0.000 0.522 141 N N 2.261 120.961 118.700 -0.001 0.000 2.364 141 N HA -0.061 4.676 4.740 -0.005 0.000 0.183 141 N C 0.291 175.809 175.510 0.013 0.000 1.022 141 N CA 0.948 54.002 53.050 0.006 0.000 0.883 141 N CB -0.192 38.296 38.487 0.001 0.000 0.965 141 N HN 0.634 nan 8.380 nan 0.000 0.438 142 D N -0.200 120.206 120.400 0.011 0.000 2.328 142 D HA 0.061 4.698 4.640 -0.005 0.000 0.221 142 D C -0.048 176.270 176.300 0.030 0.000 1.072 142 D CA 0.456 54.464 54.000 0.014 0.000 0.850 142 D CB 0.492 41.293 40.800 0.002 0.000 0.922 142 D HN 0.169 nan 8.370 nan 0.000 0.516 143 D N -0.538 119.893 120.400 0.051 0.000 2.692 143 D HA 0.115 4.752 4.640 -0.005 0.000 0.303 143 D C -0.537 175.840 176.300 0.129 0.000 1.278 143 D CA -0.449 53.610 54.000 0.099 0.000 0.852 143 D CB 1.458 42.320 40.800 0.103 0.000 1.375 143 D HN -0.368 nan 8.370 nan 0.000 0.453 144 E N 0.196 120.518 120.200 0.204 0.000 2.376 144 E HA 0.147 4.494 4.350 -0.005 0.000 0.254 144 E C -0.247 176.432 176.600 0.132 0.000 1.213 144 E CA -0.296 56.168 56.400 0.106 0.000 0.945 144 E CB 0.363 30.063 29.700 -0.000 0.000 1.057 144 E HN 0.339 nan 8.360 nan 0.000 0.479 145 Q N 0.478 120.272 119.800 -0.010 0.000 2.286 145 Q HA 0.200 4.537 4.340 -0.005 0.000 0.257 145 Q C -1.403 174.544 176.000 -0.090 0.000 0.941 145 Q CA 0.045 55.859 55.803 0.019 0.000 0.912 145 Q CB 0.368 29.102 28.738 -0.007 0.000 1.192 145 Q HN 0.340 nan 8.270 nan 0.000 0.410 146 Y N 2.323 122.654 120.300 0.051 0.000 2.576 146 Y HA 0.530 5.077 4.550 -0.005 0.000 0.346 146 Y C -0.497 175.467 175.900 0.107 0.000 1.018 146 Y CA -0.898 57.249 58.100 0.079 0.000 1.050 146 Y CB 1.710 40.219 38.460 0.082 0.000 1.280 146 Y HN 0.479 nan 8.280 nan 0.000 0.474 147 I N 1.393 122.152 120.570 0.315 0.000 2.418 147 I HA 0.198 4.365 4.170 -0.005 0.000 0.287 147 I C -1.356 174.976 176.117 0.358 0.000 1.008 147 I CA -0.517 60.951 61.300 0.280 0.000 1.104 147 I CB 1.274 39.394 38.000 0.201 0.000 1.264 147 I HN 0.558 nan 8.210 nan 0.000 0.438 148 W N 7.576 128.964 121.300 0.147 0.000 2.478 148 W HA 0.561 5.217 4.660 -0.005 0.000 0.318 148 W C -0.579 176.048 176.519 0.180 0.000 1.062 148 W CA -0.269 57.161 57.345 0.141 0.000 1.210 148 W CB 1.189 30.649 29.460 -0.000 0.000 1.325 148 W HN 0.471 nan 8.180 nan 0.000 0.496 149 E N 4.422 124.506 120.200 -0.192 0.000 2.314 149 E HA 0.536 4.883 4.350 -0.005 0.000 0.272 149 E C -1.663 174.686 176.600 -0.419 0.000 0.884 149 E CA -0.679 55.630 56.400 -0.151 0.000 0.753 149 E CB 2.105 31.813 29.700 0.014 0.000 1.213 149 E HN 0.288 nan 8.360 nan 0.000 0.432 150 S N 2.284 117.883 115.700 -0.168 0.000 2.541 150 S HA 0.381 4.848 4.470 -0.005 0.000 0.271 150 S C -1.206 173.541 174.600 0.244 0.000 1.133 150 S CA -0.709 57.524 58.200 0.055 0.000 0.876 150 S CB 0.871 64.204 63.200 0.222 0.000 1.105 150 S HN 0.630 nan 8.310 nan 0.000 0.470 151 N N 2.098 120.913 118.700 0.192 0.000 2.416 151 N HA 0.433 5.170 4.740 -0.005 0.000 0.267 151 N C 0.501 176.028 175.510 0.028 0.000 1.294 151 N CA 0.195 53.337 53.050 0.154 0.000 0.891 151 N CB 0.473 38.993 38.487 0.054 0.000 1.238 151 N HN 1.303 nan 8.380 nan 0.000 0.508 152 A N -1.947 120.800 122.820 -0.122 0.000 3.396 152 A HA -0.096 4.221 4.320 -0.005 0.000 0.267 152 A C 0.989 178.404 177.584 -0.283 0.000 1.139 152 A CA 1.012 52.707 52.037 -0.570 0.000 1.115 152 A CB -2.167 16.394 19.000 -0.731 0.000 1.133 152 A HN 0.785 nan 8.150 nan 0.000 0.920 153 G N -1.909 106.853 108.800 -0.064 0.000 2.563 153 G HA2 0.525 4.482 3.960 -0.005 0.000 0.283 153 G HA3 0.525 4.482 3.960 -0.005 0.000 0.283 153 G C 1.216 176.185 174.900 0.115 0.000 1.309 153 G CA 0.066 45.168 45.100 0.004 0.000 1.022 153 G HN 1.408 nan 8.290 nan 0.000 0.501 154 G N -1.079 107.798 108.800 0.127 0.000 2.625 154 G HA2 0.258 4.215 3.960 -0.005 0.000 0.214 154 G HA3 0.258 4.215 3.960 -0.005 0.000 0.214 154 G C 0.806 175.935 174.900 0.380 0.000 1.132 154 G CA 1.400 46.635 45.100 0.225 0.000 0.782 154 G HN 1.150 nan 8.290 nan 0.000 0.538 155 S N -0.828 115.058 115.700 0.312 0.000 2.595 155 S HA 0.797 5.264 4.470 -0.005 0.000 0.281 155 S C -0.847 173.805 174.600 0.086 0.000 1.117 155 S CA -1.112 57.137 58.200 0.082 0.000 0.873 155 S CB 2.125 65.277 63.200 -0.080 0.000 1.108 155 S HN 0.572 nan 8.310 nan 0.000 0.477 156 F N -0.899 118.914 119.950 -0.229 0.000 2.620 156 F HA 0.911 5.435 4.527 -0.004 0.000 0.320 156 F C -0.406 175.263 175.800 -0.219 0.000 1.069 156 F CA -0.677 57.105 58.000 -0.364 0.000 0.953 156 F CB 1.246 39.732 39.000 -0.857 0.000 1.322 156 F HN 0.813 nan 8.300 nan 0.000 0.479 157 T N -0.612 113.946 114.554 0.007 0.000 2.912 157 T HA 0.816 5.163 4.350 -0.005 0.000 0.288 157 T C -1.383 173.457 174.700 0.233 0.000 1.030 157 T CA -0.820 61.337 62.100 0.094 0.000 1.020 157 T CB 1.649 70.534 68.868 0.029 0.000 1.056 157 T HN 0.742 nan 8.240 nan 0.000 0.480 158 V N 2.085 122.209 119.914 0.350 0.000 2.577 158 V HA 0.676 4.793 4.120 -0.005 0.000 0.303 158 V C -0.422 175.884 176.094 0.353 0.000 1.042 158 V CA -0.606 61.925 62.300 0.386 0.000 0.872 158 V CB 1.995 34.060 31.823 0.403 0.000 0.998 158 V HN 1.227 nan 8.190 nan 0.000 0.423 159 T N 4.937 119.699 114.554 0.347 0.000 2.916 159 T HA 0.490 4.837 4.350 -0.005 0.000 0.298 159 T C -0.689 174.123 174.700 0.187 0.000 1.031 159 T CA -0.543 61.711 62.100 0.257 0.000 0.993 159 T CB 1.873 70.828 68.868 0.144 0.000 1.045 159 T HN 0.474 nan 8.240 nan 0.000 0.454 160 L N 2.991 124.214 121.223 -0.000 0.000 2.540 160 L HA 0.224 4.561 4.340 -0.005 0.000 0.276 160 L C 0.156 176.896 176.870 -0.217 0.000 1.212 160 L CA 0.157 54.729 54.840 -0.446 0.000 0.893 160 L CB 0.101 41.971 42.059 -0.315 0.000 1.138 160 L HN 0.568 nan 8.230 nan 0.000 0.491 161 D N 4.631 124.883 120.400 -0.246 0.000 2.352 161 D HA 0.102 4.739 4.640 -0.005 0.000 0.245 161 D C -0.063 176.195 176.300 -0.071 0.000 1.224 161 D CA 0.266 54.213 54.000 -0.089 0.000 0.879 161 D CB 0.503 41.277 40.800 -0.044 0.000 1.057 161 D HN 0.703 nan 8.370 nan 0.000 0.491 162 E N 2.189 122.368 120.200 -0.035 0.000 2.758 162 E HA 0.067 4.414 4.350 -0.005 0.000 0.215 162 E C 0.976 177.576 176.600 -0.000 0.000 0.985 162 E CA 0.008 56.395 56.400 -0.023 0.000 1.102 162 E CB 1.011 30.697 29.700 -0.023 0.000 1.042 162 E HN 0.387 nan 8.360 nan 0.000 0.480 163 V N -3.345 116.576 119.914 0.012 0.000 3.485 163 V HA 0.315 4.432 4.120 -0.005 0.000 0.280 163 V C 0.310 176.424 176.094 0.034 0.000 1.495 163 V CA -0.410 61.905 62.300 0.026 0.000 1.018 163 V CB 0.286 32.132 31.823 0.037 0.000 0.818 163 V HN -0.007 nan 8.190 nan 0.000 0.436 164 N N 2.268 120.988 118.700 0.034 0.000 2.483 164 N HA 0.327 5.064 4.740 -0.005 0.000 0.285 164 N C -0.394 175.134 175.510 0.030 0.000 1.210 164 N CA -0.339 52.735 53.050 0.040 0.000 0.931 164 N CB 1.434 39.953 38.487 0.053 0.000 1.220 164 N HN 0.706 nan 8.380 nan 0.000 0.542 165 E N 0.650 120.869 120.200 0.032 0.000 2.437 165 E HA 0.020 4.367 4.350 -0.005 0.000 0.263 165 E C -0.470 176.148 176.600 0.029 0.000 1.030 165 E CA -0.205 56.212 56.400 0.029 0.000 0.934 165 E CB 0.639 30.358 29.700 0.031 0.000 0.943 165 E HN 0.131 nan 8.360 nan 0.000 0.444 166 R N 2.504 123.019 120.500 0.025 0.000 2.442 166 R HA 0.246 4.583 4.340 -0.005 0.000 0.291 166 R C -0.036 176.284 176.300 0.033 0.000 1.069 166 R CA -0.330 55.784 56.100 0.024 0.000 1.022 166 R CB 0.104 30.415 30.300 0.019 0.000 0.976 166 R HN 0.682 nan 8.270 nan 0.000 0.443 167 I N 1.738 122.329 120.570 0.033 0.000 2.359 167 I HA 0.222 4.389 4.170 -0.005 0.000 0.294 167 I C 1.324 177.461 176.117 0.034 0.000 0.987 167 I CA -0.078 61.246 61.300 0.041 0.000 1.225 167 I CB 1.708 39.727 38.000 0.032 0.000 1.366 167 I HN 0.698 nan 8.210 nan 0.000 0.466 168 G N 7.119 115.946 108.800 0.044 0.000 2.459 168 G HA2 -0.146 3.811 3.960 -0.005 0.000 0.217 168 G HA3 -0.146 3.811 3.960 -0.005 0.000 0.217 168 G C 0.673 175.584 174.900 0.018 0.000 1.183 168 G CA 0.437 45.559 45.100 0.036 0.000 0.776 168 G HN 0.630 nan 8.290 nan 0.000 0.552 169 R N -1.823 118.679 120.500 0.004 0.000 2.579 169 R HA 0.511 4.848 4.340 -0.005 0.000 0.260 169 R C -0.448 175.814 176.300 -0.063 0.000 1.103 169 R CA 0.275 56.360 56.100 -0.024 0.000 0.942 169 R CB 0.840 31.123 30.300 -0.029 0.000 1.251 169 R HN 0.900 nan 8.270 nan 0.000 0.450 170 G N 0.903 109.660 108.800 -0.073 0.000 2.293 170 G HA2 0.046 4.003 3.960 -0.005 0.000 0.282 170 G HA3 0.046 4.003 3.960 -0.005 0.000 0.282 170 G C -1.511 173.338 174.900 -0.085 0.000 1.299 170 G CA -0.434 44.597 45.100 -0.115 0.000 1.018 170 G HN 0.594 nan 8.290 nan 0.000 0.478 171 T N 0.071 114.564 114.554 -0.102 0.000 2.909 171 T HA 0.684 5.031 4.350 -0.005 0.000 0.299 171 T C -0.545 174.127 174.700 -0.046 0.000 1.073 171 T CA -0.352 61.706 62.100 -0.070 0.000 0.999 171 T CB 1.700 70.507 68.868 -0.102 0.000 1.098 171 T HN 0.653 nan 8.240 nan 0.000 0.477 172 I N 2.656 123.223 120.570 -0.004 0.000 2.436 172 I HA 0.387 4.554 4.170 -0.005 0.000 0.289 172 I C -1.208 174.935 176.117 0.044 0.000 1.010 172 I CA -0.883 60.429 61.300 0.020 0.000 1.098 172 I CB 1.748 39.772 38.000 0.040 0.000 1.266 172 I HN 0.298 nan 8.210 nan 0.000 0.434 173 L N 6.863 128.111 121.223 0.042 0.000 2.262 173 L HA 0.407 4.745 4.340 -0.005 0.000 0.288 173 L C 0.197 177.098 176.870 0.052 0.000 1.035 173 L CA -0.044 54.841 54.840 0.075 0.000 0.820 173 L CB 0.900 43.002 42.059 0.071 0.000 1.204 173 L HN 0.458 nan 8.230 nan 0.000 0.424 174 R N 5.083 125.628 120.500 0.075 0.000 2.215 174 R HA 0.506 4.843 4.340 -0.005 0.000 0.337 174 R C -1.319 174.962 176.300 -0.031 0.000 1.010 174 R CA -0.483 55.608 56.100 -0.015 0.000 0.871 174 R CB 0.338 30.644 30.300 0.010 0.000 1.134 174 R HN 0.575 nan 8.270 nan 0.000 0.477 175 L N 5.369 126.524 121.223 -0.114 0.000 2.275 175 L HA 0.405 4.742 4.340 -0.005 0.000 0.288 175 L C -0.652 176.102 176.870 -0.192 0.000 1.046 175 L CA -0.684 54.108 54.840 -0.081 0.000 0.805 175 L CB 0.983 42.975 42.059 -0.111 0.000 1.193 175 L HN 0.532 nan 8.230 nan 0.000 0.426 176 F N 3.803 123.743 119.950 -0.016 0.000 2.334 176 F HA 0.351 4.876 4.527 -0.003 0.000 0.365 176 F C 0.464 176.256 175.800 -0.014 0.000 1.124 176 F CA -0.495 57.509 58.000 0.006 0.000 1.166 176 F CB 0.382 39.400 39.000 0.030 0.000 1.355 176 F HN 0.261 nan 8.300 nan 0.000 0.532 177 L N 3.633 124.892 121.223 0.059 0.000 2.514 177 L HA 0.070 4.407 4.340 -0.005 0.000 0.280 177 L C 0.708 177.616 176.870 0.064 0.000 1.223 177 L CA -0.134 54.723 54.840 0.027 0.000 0.864 177 L CB 0.283 42.354 42.059 0.020 0.000 1.118 177 L HN 0.508 nan 8.230 nan 0.000 0.494 178 K N 1.574 122.000 120.400 0.044 0.000 2.276 178 K HA 0.008 4.325 4.320 -0.005 0.000 0.259 178 K C 0.521 177.152 176.600 0.051 0.000 1.001 178 K CA -0.671 55.649 56.287 0.054 0.000 0.927 178 K CB 0.632 33.160 32.500 0.046 0.000 0.969 178 K HN 0.486 nan 8.250 nan 0.000 0.490 179 D N 1.557 121.985 120.400 0.048 0.000 2.263 179 D HA -0.150 4.487 4.640 -0.005 0.000 0.208 179 D C 0.939 177.258 176.300 0.032 0.000 0.971 179 D CA 1.312 55.336 54.000 0.039 0.000 0.867 179 D CB 0.038 40.859 40.800 0.034 0.000 0.929 179 D HN 0.590 nan 8.370 nan 0.000 0.492 180 D N -0.411 120.010 120.400 0.036 0.000 2.340 180 D HA -0.061 4.576 4.640 -0.005 0.000 0.217 180 D C 0.688 177.013 176.300 0.041 0.000 1.081 180 D CA 0.154 54.173 54.000 0.031 0.000 0.842 180 D CB 0.147 40.967 40.800 0.032 0.000 0.934 180 D HN 0.054 nan 8.370 nan 0.000 0.511 181 Q N 0.477 120.313 119.800 0.060 0.000 2.141 181 Q HA 0.271 4.608 4.340 -0.005 0.000 0.248 181 Q C 1.592 177.652 176.000 0.101 0.000 0.834 181 Q CA -0.135 55.737 55.803 0.115 0.000 1.096 181 Q CB 1.030 29.867 28.738 0.165 0.000 1.189 181 Q HN 0.347 nan 8.270 nan 0.000 0.471 182 L N 0.740 121.980 121.223 0.029 0.000 2.622 182 L HA -0.109 4.228 4.340 -0.005 0.000 0.233 182 L C 2.170 179.018 176.870 -0.037 0.000 1.156 182 L CA 0.829 55.679 54.840 0.018 0.000 0.866 182 L CB -0.279 41.786 42.059 0.010 0.000 0.980 182 L HN 0.336 nan 8.230 nan 0.000 0.448 183 E N -0.070 120.038 120.200 -0.155 0.000 2.265 183 E HA -0.242 4.105 4.350 -0.005 0.000 0.196 183 E C 1.241 177.658 176.600 -0.306 0.000 0.996 183 E CA 1.172 57.408 56.400 -0.273 0.000 0.832 183 E CB -0.351 29.098 29.700 -0.419 0.000 0.756 183 E HN 0.485 nan 8.360 nan 0.000 0.491 184 Y N 0.809 121.154 120.300 0.074 0.000 2.553 184 Y HA 0.147 4.694 4.550 -0.005 0.000 0.303 184 Y C 1.602 177.550 175.900 0.080 0.000 1.194 184 Y CA 0.347 58.517 58.100 0.116 0.000 1.305 184 Y CB 0.018 38.609 38.460 0.219 0.000 1.045 184 Y HN 0.054 nan 8.280 nan 0.000 0.514 185 L N -0.722 120.563 121.223 0.103 0.000 2.554 185 L HA 0.109 4.446 4.340 -0.005 0.000 0.225 185 L C 0.325 177.219 176.870 0.040 0.000 1.104 185 L CA 0.246 55.127 54.840 0.069 0.000 0.866 185 L CB 0.126 42.208 42.059 0.039 0.000 1.047 185 L HN 0.043 nan 8.230 nan 0.000 0.468 186 E N 0.735 120.947 120.200 0.020 0.000 2.229 186 E HA -0.026 4.321 4.350 -0.005 0.000 0.283 186 E C 0.660 177.271 176.600 0.018 0.000 1.030 186 E CA -0.128 56.275 56.400 0.004 0.000 0.836 186 E CB 1.386 31.071 29.700 -0.026 0.000 1.068 186 E HN 0.104 nan 8.360 nan 0.000 0.401 187 E N 3.898 124.107 120.200 0.015 0.000 2.070 187 E HA -0.346 4.001 4.350 -0.005 0.000 0.197 187 E C 2.097 178.705 176.600 0.014 0.000 1.004 187 E CA 2.148 58.559 56.400 0.017 0.000 0.805 187 E CB 0.073 29.778 29.700 0.010 0.000 0.744 187 E HN 0.467 nan 8.360 nan 0.000 0.451 188 K N 1.198 121.600 120.400 0.004 0.000 2.009 188 K HA -0.194 4.123 4.320 -0.005 0.000 0.210 188 K C 2.084 178.687 176.600 0.005 0.000 1.049 188 K CA 1.813 58.099 56.287 -0.001 0.000 0.929 188 K CB -0.921 31.573 32.500 -0.009 0.000 0.714 188 K HN 0.126 nan 8.250 nan 0.000 0.440 189 R N 0.595 121.094 120.500 -0.001 0.000 2.080 189 R HA 0.018 4.355 4.340 -0.005 0.000 0.236 189 R C 2.274 178.613 176.300 0.066 0.000 1.137 189 R CA 1.940 58.043 56.100 0.005 0.000 0.943 189 R CB -0.765 29.497 30.300 -0.064 0.000 0.846 189 R HN 0.572 nan 8.270 nan 0.000 0.431 190 I N 0.583 121.203 120.570 0.083 0.000 2.194 190 I HA -0.347 3.820 4.170 -0.005 0.000 0.246 190 I C 2.224 178.375 176.117 0.057 0.000 1.093 190 I CA 1.716 63.078 61.300 0.103 0.000 1.355 190 I CB -0.347 37.706 38.000 0.090 0.000 1.046 190 I HN 0.226 nan 8.210 nan 0.000 0.413 191 K N 0.803 121.223 120.400 0.033 0.000 2.057 191 K HA -0.228 4.089 4.320 -0.005 0.000 0.207 191 K C 2.016 178.620 176.600 0.006 0.000 1.049 191 K CA 1.959 58.255 56.287 0.014 0.000 0.931 191 K CB -0.245 32.258 32.500 0.004 0.000 0.714 191 K HN 0.554 nan 8.250 nan 0.000 0.440 192 E N 0.811 121.018 120.200 0.012 0.000 2.106 192 E HA -0.139 4.208 4.350 -0.005 0.000 0.192 192 E C 1.933 178.537 176.600 0.007 0.000 0.984 192 E CA 1.211 57.611 56.400 0.000 0.000 0.806 192 E CB -0.354 29.348 29.700 0.004 0.000 0.750 192 E HN -0.024 nan 8.360 nan 0.000 0.458 193 V N 1.684 121.632 119.914 0.057 0.000 2.407 193 V HA -0.238 3.879 4.120 -0.005 0.000 0.248 193 V C 2.433 178.563 176.094 0.061 0.000 1.055 193 V CA 1.596 63.958 62.300 0.103 0.000 1.049 193 V CB -0.457 31.446 31.823 0.133 0.000 0.662 193 V HN 0.295 nan 8.190 nan 0.000 0.455 194 I N -0.419 120.161 120.570 0.018 0.000 2.202 194 I HA -0.231 3.936 4.170 -0.005 0.000 0.242 194 I C 2.567 178.665 176.117 -0.032 0.000 1.091 194 I CA 1.602 62.899 61.300 -0.004 0.000 1.368 194 I CB -0.399 37.596 38.000 -0.008 0.000 1.058 194 I HN 0.250 nan 8.210 nan 0.000 0.410 195 K N 0.326 120.696 120.400 -0.050 0.000 2.097 195 K HA -0.209 4.109 4.320 -0.005 0.000 0.206 195 K C 2.278 178.802 176.600 -0.126 0.000 1.049 195 K CA 1.259 57.495 56.287 -0.086 0.000 0.933 195 K CB -0.201 32.255 32.500 -0.074 0.000 0.717 195 K HN 0.215 nan 8.250 nan 0.000 0.442 196 R N 0.064 120.473 120.500 -0.152 0.000 2.090 196 R HA -0.093 4.244 4.340 -0.005 0.000 0.228 196 R C 1.652 177.724 176.300 -0.380 0.000 1.110 196 R CA 1.280 57.207 56.100 -0.288 0.000 0.973 196 R CB 0.135 30.207 30.300 -0.381 0.000 0.869 196 R HN 0.316 nan 8.270 nan 0.000 0.440 197 H N -1.846 117.203 119.070 -0.036 0.000 2.750 197 H HA 0.296 4.849 4.556 -0.004 0.000 0.263 197 H C 0.145 175.455 175.328 -0.030 0.000 0.964 197 H CA 0.256 56.288 56.048 -0.026 0.000 1.205 197 H CB 1.145 30.887 29.762 -0.033 0.000 1.454 197 H HN 0.050 nan 8.280 nan 0.000 0.503 198 S N 0.973 116.696 115.700 0.038 0.000 2.558 198 S HA 0.046 4.513 4.470 -0.005 0.000 0.238 198 S C 1.373 175.928 174.600 -0.075 0.000 1.183 198 S CA -0.336 57.870 58.200 0.009 0.000 1.185 198 S CB 1.220 64.427 63.200 0.013 0.000 1.003 198 S HN 0.429 nan 8.310 nan 0.000 0.478 199 E N 1.167 121.254 120.200 -0.188 0.000 2.153 199 E HA -0.097 4.250 4.350 -0.005 0.000 0.194 199 E C -0.587 175.679 176.600 -0.556 0.000 0.988 199 E CA 1.117 57.254 56.400 -0.439 0.000 0.811 199 E CB 0.098 29.378 29.700 -0.701 0.000 0.746 199 E HN 0.478 nan 8.360 nan 0.000 0.466 200 F N 1.399 121.349 119.950 -0.000 0.000 2.344 200 F HA 0.316 4.842 4.527 -0.002 0.000 0.344 200 F C -0.800 174.995 175.800 -0.009 0.000 1.140 200 F CA -0.612 57.383 58.000 -0.009 0.000 1.256 200 F CB 1.275 40.269 39.000 -0.010 0.000 1.573 200 F HN -0.246 nan 8.300 nan 0.000 0.547 201 V N 1.608 121.578 119.914 0.094 0.000 2.487 201 V HA 0.488 4.605 4.120 -0.005 0.000 0.298 201 V C 0.752 176.842 176.094 -0.006 0.000 1.028 201 V CA -0.722 61.620 62.300 0.070 0.000 0.860 201 V CB 1.633 33.504 31.823 0.079 0.000 0.991 201 V HN 0.623 nan 8.190 nan 0.000 0.427 202 A N 4.135 126.873 122.820 -0.138 0.000 2.235 202 A HA 0.232 4.549 4.320 -0.005 0.000 0.208 202 A C 0.189 177.418 177.584 -0.591 0.000 1.172 202 A CA 0.792 52.603 52.037 -0.376 0.000 0.786 202 A CB -0.323 18.365 19.000 -0.519 0.000 0.804 202 A HN 0.697 nan 8.150 nan 0.000 0.479 203 Y N -0.414 119.908 120.300 0.036 0.000 2.485 203 Y HA 0.480 5.026 4.550 -0.006 0.000 0.345 203 Y C -2.275 173.656 175.900 0.052 0.000 0.998 203 Y CA -3.144 54.981 58.100 0.043 0.000 1.059 203 Y CB 1.144 39.622 38.460 0.030 0.000 1.234 203 Y HN -0.014 nan 8.280 nan 0.000 0.461 204 P HA 0.212 nan 4.420 nan 0.000 0.271 204 P C -0.685 176.717 177.300 0.170 0.000 1.216 204 P CA 0.318 63.510 63.100 0.154 0.000 0.771 204 P CB 1.063 32.846 31.700 0.138 0.000 0.864 205 I N 3.397 124.034 120.570 0.111 0.000 2.330 205 I HA 0.199 4.366 4.170 -0.005 0.000 0.286 205 I C 0.620 176.782 176.117 0.075 0.000 1.025 205 I CA -0.501 60.859 61.300 0.100 0.000 1.197 205 I CB 0.899 38.937 38.000 0.064 0.000 1.358 205 I HN 0.211 nan 8.210 nan 0.000 0.467 206 Q N 5.517 125.370 119.800 0.090 0.000 2.230 206 Q HA 0.591 4.928 4.340 -0.005 0.000 0.253 206 Q C -1.031 174.993 176.000 0.040 0.000 0.919 206 Q CA -0.854 54.975 55.803 0.045 0.000 0.908 206 Q CB 2.774 31.517 28.738 0.009 0.000 1.245 206 Q HN 0.412 nan 8.270 nan 0.000 0.437 207 L N 2.319 123.555 121.223 0.021 0.000 2.333 207 L HA 0.435 4.772 4.340 -0.005 0.000 0.280 207 L C -1.362 175.514 176.870 0.009 0.000 1.004 207 L CA -0.685 54.167 54.840 0.021 0.000 0.820 207 L CB 1.948 44.018 42.059 0.019 0.000 1.247 207 L HN 0.435 nan 8.230 nan 0.000 0.416 208 V N 6.104 126.025 119.914 0.012 0.000 2.364 208 V HA 0.487 4.604 4.120 -0.005 0.000 0.272 208 V C -0.204 175.893 176.094 0.006 0.000 1.036 208 V CA -0.523 61.779 62.300 0.003 0.000 0.880 208 V CB 1.320 33.145 31.823 0.003 0.000 0.991 208 V HN 0.544 nan 8.190 nan 0.000 0.460 209 V N 3.914 123.828 119.914 0.001 0.000 2.555 209 V HA 0.479 4.596 4.120 -0.005 0.000 0.302 209 V C 0.208 176.302 176.094 -0.000 0.000 1.038 209 V CA -0.415 61.886 62.300 0.002 0.000 0.887 209 V CB 2.260 34.084 31.823 0.002 0.000 0.991 209 V HN 0.866 nan 8.190 nan 0.000 0.434 210 T N 4.461 119.016 114.554 0.001 0.000 2.756 210 T HA 0.680 5.028 4.350 -0.005 0.000 0.290 210 T C 0.085 174.784 174.700 -0.000 0.000 0.985 210 T CA -0.462 61.638 62.100 -0.000 0.000 0.955 210 T CB 1.015 69.884 68.868 0.001 0.000 0.930 210 T HN 0.905 nan 8.240 nan 0.000 0.451 211 K N 2.320 122.719 120.400 -0.001 0.000 2.316 211 K HA 0.595 4.912 4.320 -0.005 0.000 0.251 211 K C -0.352 176.247 176.600 -0.001 0.000 0.934 211 K CA -0.983 55.303 56.287 -0.001 0.000 0.802 211 K CB 1.215 33.714 32.500 -0.002 0.000 1.171 211 K HN 0.783 nan 8.250 nan 0.000 0.426 212 E N 1.202 121.401 120.200 -0.001 0.000 2.360 212 E HA 0.294 4.641 4.350 -0.005 0.000 0.269 212 E C -0.466 176.133 176.600 -0.001 0.000 1.022 212 E CA -0.417 55.983 56.400 -0.001 0.000 0.887 212 E CB 1.024 30.724 29.700 -0.000 0.000 0.990 212 E HN 0.393 nan 8.360 nan 0.000 0.426 213 V N 4.419 124.332 119.914 -0.001 0.000 2.637 213 V HA -0.036 4.081 4.120 -0.005 0.000 0.296 213 V C 0.200 176.294 176.094 -0.002 0.000 1.046 213 V CA 0.018 62.317 62.300 -0.002 0.000 1.066 213 V CB 1.044 32.866 31.823 -0.002 0.000 0.968 213 V HN 0.753 nan 8.190 nan 0.000 0.483 214 E N 0.000 120.199 120.200 -0.002 0.000 2.725 214 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 214 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 214 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440