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 1zwh_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 0.044 0.000 1.274 2 A CA 0.000 52.052 52.037 0.024 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 S N 0.822 116.541 115.700 0.032 0.000 2.616 3 S HA 0.595 5.116 4.470 0.086 0.000 0.277 3 S C -0.214 174.393 174.600 0.012 0.000 1.234 3 S CA -0.458 57.773 58.200 0.051 0.000 1.028 3 S CB 1.235 64.459 63.200 0.039 0.000 0.988 3 S HN 0.644 nan 8.310 nan 0.000 0.522 4 E N 0.852 121.075 120.200 0.038 0.000 2.183 4 E HA 0.429 4.831 4.350 0.086 0.000 0.271 4 E C -0.962 175.506 176.600 -0.220 0.000 0.919 4 E CA -0.541 55.791 56.400 -0.113 0.000 0.781 4 E CB 1.696 31.369 29.700 -0.044 0.000 1.140 4 E HN 0.415 nan 8.360 nan 0.000 0.402 5 T N 2.747 117.014 114.554 -0.478 0.000 2.824 5 T HA 0.545 4.947 4.350 0.086 0.000 0.280 5 T C -0.928 173.242 174.700 -0.883 0.000 0.995 5 T CA -0.464 61.349 62.100 -0.479 0.000 1.009 5 T CB 0.343 69.029 68.868 -0.303 0.000 0.955 5 T HN 0.200 nan 8.240 nan 0.000 0.452 6 F N 0.787 120.308 119.950 -0.715 0.000 2.603 6 F HA 0.490 5.070 4.527 0.087 0.000 0.317 6 F C 0.336 175.655 175.800 -0.802 0.000 1.066 6 F CA -1.274 56.237 58.000 -0.816 0.000 0.941 6 F CB 1.446 39.742 39.000 -1.173 0.000 1.291 6 F HN 0.273 nan 8.300 nan 0.000 0.472 7 E N 1.291 121.358 120.200 -0.222 0.000 2.216 7 E HA 0.300 4.702 4.350 0.086 0.000 0.279 7 E C -0.979 175.693 176.600 0.121 0.000 0.997 7 E CA -0.526 55.844 56.400 -0.050 0.000 0.817 7 E CB 1.347 31.059 29.700 0.019 0.000 1.096 7 E HN 0.299 nan 8.360 nan 0.000 0.393 8 F N 1.252 121.354 119.950 0.253 0.000 2.410 8 F HA 0.033 4.608 4.527 0.080 0.000 0.334 8 F C 1.307 177.223 175.800 0.193 0.000 1.134 8 F CA -0.073 58.133 58.000 0.343 0.000 1.227 8 F CB 0.593 39.770 39.000 0.295 0.000 1.194 8 F HN 0.253 nan 8.300 nan 0.000 0.571 9 Q N 1.938 121.989 119.800 0.418 0.000 2.337 9 Q HA 0.267 4.659 4.340 0.086 0.000 0.270 9 Q C 0.857 176.966 176.000 0.182 0.000 1.002 9 Q CA 0.495 56.437 55.803 0.233 0.000 0.888 9 Q CB 1.356 30.207 28.738 0.187 0.000 1.222 9 Q HN 0.745 nan 8.270 nan 0.000 0.400 10 A N 4.083 126.973 122.820 0.116 0.000 1.915 10 A HA -0.311 4.061 4.320 0.086 0.000 0.220 10 A C 1.589 179.186 177.584 0.021 0.000 1.198 10 A CA 2.255 54.331 52.037 0.065 0.000 0.647 10 A CB -0.673 18.354 19.000 0.044 0.000 0.825 10 A HN 0.895 nan 8.150 nan 0.000 0.456 11 E N -0.205 120.004 120.200 0.016 0.000 2.153 11 E HA -0.096 4.306 4.350 0.086 0.000 0.194 11 E C 1.777 178.331 176.600 -0.077 0.000 0.988 11 E CA 1.076 57.463 56.400 -0.021 0.000 0.811 11 E CB -0.340 29.358 29.700 -0.003 0.000 0.746 11 E HN 0.762 nan 8.360 nan 0.000 0.466 12 I N 0.212 120.734 120.570 -0.080 0.000 2.286 12 I HA -0.221 4.001 4.170 0.086 0.000 0.245 12 I C 1.926 177.839 176.117 -0.340 0.000 1.104 12 I CA 1.159 62.311 61.300 -0.247 0.000 1.397 12 I CB -0.433 37.484 38.000 -0.138 0.000 1.072 12 I HN 0.087 nan 8.210 nan 0.000 0.417 13 T N 0.338 114.757 114.554 -0.224 0.000 2.746 13 T HA -0.219 4.183 4.350 0.086 0.000 0.267 13 T C 1.896 176.474 174.700 -0.202 0.000 1.039 13 T CA 1.379 63.332 62.100 -0.245 0.000 1.142 13 T CB -0.246 68.575 68.868 -0.079 0.000 0.866 13 T HN 0.397 nan 8.240 nan 0.000 0.444 14 Q N 0.109 119.826 119.800 -0.138 0.000 2.050 14 Q HA -0.063 4.328 4.340 0.086 0.000 0.202 14 Q C 2.351 178.271 176.000 -0.134 0.000 0.980 14 Q CA 1.122 56.856 55.803 -0.115 0.000 0.840 14 Q CB -0.350 28.339 28.738 -0.081 0.000 0.898 14 Q HN 0.317 nan 8.270 nan 0.000 0.424 15 L N 0.307 121.436 121.223 -0.157 0.000 2.046 15 L HA -0.164 4.227 4.340 0.086 0.000 0.208 15 L C 2.076 178.864 176.870 -0.136 0.000 1.077 15 L CA 1.746 56.509 54.840 -0.129 0.000 0.747 15 L CB -0.304 41.665 42.059 -0.148 0.000 0.896 15 L HN 0.248 nan 8.230 nan 0.000 0.432 16 M N -1.642 117.811 119.600 -0.245 0.000 2.159 16 M HA -0.200 4.332 4.480 0.086 0.000 0.263 16 M C 2.497 178.627 176.300 -0.283 0.000 1.063 16 M CA 1.833 56.950 55.300 -0.304 0.000 1.110 16 M CB -0.528 31.739 32.600 -0.555 0.000 1.374 16 M HN 0.421 nan 8.290 nan 0.000 0.411 17 S N 0.829 116.391 115.700 -0.229 0.000 2.368 17 S HA -0.138 4.383 4.470 0.086 0.000 0.225 17 S C 1.768 176.305 174.600 -0.106 0.000 1.030 17 S CA 1.124 59.225 58.200 -0.165 0.000 0.999 17 S CB -0.212 62.910 63.200 -0.130 0.000 0.844 17 S HN 0.366 nan 8.310 nan 0.000 0.459 18 L N 1.706 122.875 121.223 -0.090 0.000 2.046 18 L HA 0.094 4.486 4.340 0.086 0.000 0.208 18 L C 2.018 178.873 176.870 -0.024 0.000 1.077 18 L CA 1.734 56.538 54.840 -0.060 0.000 0.747 18 L CB -0.707 41.307 42.059 -0.075 0.000 0.896 18 L HN 0.423 nan 8.230 nan 0.000 0.432 19 I N -0.940 119.630 120.570 0.000 0.000 2.252 19 I HA -0.275 3.947 4.170 0.086 0.000 0.245 19 I C 2.488 178.652 176.117 0.077 0.000 1.102 19 I CA 1.505 62.844 61.300 0.065 0.000 1.385 19 I CB -0.249 37.840 38.000 0.147 0.000 1.064 19 I HN 0.256 nan 8.210 nan 0.000 0.414 20 I N 1.013 121.602 120.570 0.033 0.000 2.614 20 I HA -0.248 3.973 4.170 0.086 0.000 0.258 20 I C 1.748 177.885 176.117 0.032 0.000 1.189 20 I CA 1.389 62.717 61.300 0.047 0.000 1.462 20 I CB -0.127 37.839 38.000 -0.057 0.000 1.092 20 I HN 0.315 nan 8.210 nan 0.000 0.442 21 N N -0.162 118.543 118.700 0.008 0.000 2.282 21 N HA 0.006 4.797 4.740 0.086 0.000 0.185 21 N C 0.725 176.253 175.510 0.030 0.000 1.099 21 N CA 0.172 53.229 53.050 0.011 0.000 0.878 21 N CB 0.156 38.637 38.487 -0.011 0.000 0.993 21 N HN 0.193 nan 8.380 nan 0.000 0.481 22 T N 0.946 115.526 114.554 0.043 0.000 2.940 22 T HA 0.098 4.500 4.350 0.086 0.000 0.309 22 T C 1.343 176.103 174.700 0.100 0.000 1.056 22 T CA -0.166 61.974 62.100 0.066 0.000 1.137 22 T CB 0.768 69.681 68.868 0.075 0.000 0.976 22 T HN 0.018 nan 8.240 nan 0.000 0.547 23 V N 3.987 123.961 119.914 0.099 0.000 3.331 23 V HA 0.341 4.513 4.120 0.086 0.000 0.332 23 V C 0.515 176.686 176.094 0.129 0.000 1.341 23 V CA -0.823 61.534 62.300 0.094 0.000 1.218 23 V CB -1.892 29.965 31.823 0.057 0.000 1.152 23 V HN 0.826 nan 8.190 nan 0.000 0.445 24 Y N 1.390 121.713 120.300 0.037 0.000 2.904 24 Y HA 0.000 4.606 4.550 0.093 0.000 0.336 24 Y C 1.728 177.662 175.900 0.057 0.000 1.263 24 Y CA 0.947 59.075 58.100 0.046 0.000 1.547 24 Y CB 0.976 39.470 38.460 0.057 0.000 1.272 24 Y HN 0.277 nan 8.280 nan 0.000 0.596 25 S N 3.008 118.429 115.700 -0.465 0.000 2.414 25 S HA -0.079 4.443 4.470 0.086 0.000 0.227 25 S C 0.327 174.705 174.600 -0.369 0.000 1.022 25 S CA 0.999 58.998 58.200 -0.335 0.000 0.958 25 S CB -0.237 62.816 63.200 -0.245 0.000 0.797 25 S HN 0.763 nan 8.310 nan 0.000 0.493 26 N N 1.437 119.653 118.700 -0.807 0.000 3.324 26 N HA 0.202 4.994 4.740 0.086 0.000 0.302 26 N C 0.518 176.111 175.510 0.138 0.000 1.360 26 N CA -0.172 52.706 53.050 -0.287 0.000 1.190 26 N CB 0.430 38.783 38.487 -0.224 0.000 1.462 26 N HN 0.225 nan 8.380 nan 0.000 0.532 27 K N 0.824 121.341 120.400 0.195 0.000 2.280 27 K HA -0.194 4.177 4.320 0.086 0.000 0.202 27 K C 1.620 178.414 176.600 0.322 0.000 1.047 27 K CA 0.859 57.326 56.287 0.300 0.000 0.942 27 K CB 0.058 32.703 32.500 0.241 0.000 0.739 27 K HN 0.598 nan 8.250 nan 0.000 0.457 28 E N 1.827 122.213 120.200 0.310 0.000 2.401 28 E HA -0.195 4.206 4.350 0.086 0.000 0.199 28 E C 1.778 178.380 176.600 0.003 0.000 1.023 28 E CA 0.948 57.490 56.400 0.236 0.000 0.859 28 E CB -0.700 29.183 29.700 0.304 0.000 0.780 28 E HN 0.569 nan 8.360 nan 0.000 0.523 29 I N -0.353 120.245 120.570 0.046 0.000 2.700 29 I HA -0.168 4.054 4.170 0.086 0.000 0.261 29 I C 2.323 178.364 176.117 -0.127 0.000 1.219 29 I CA 0.765 62.002 61.300 -0.106 0.000 1.463 29 I CB -0.834 37.161 38.000 -0.007 0.000 1.092 29 I HN 0.086 nan 8.210 nan 0.000 0.452 30 F N 1.461 121.336 119.950 -0.124 0.000 2.161 30 F HA -0.154 4.423 4.527 0.083 0.000 0.300 30 F C 1.971 177.678 175.800 -0.154 0.000 1.089 30 F CA 1.218 59.123 58.000 -0.157 0.000 1.282 30 F CB -1.097 37.777 39.000 -0.209 0.000 1.010 30 F HN 0.093 nan 8.300 nan 0.000 0.485 31 L N 1.177 121.496 121.223 -1.507 0.000 2.046 31 L HA -0.087 4.304 4.340 0.086 0.000 0.208 31 L C 2.805 179.418 176.870 -0.427 0.000 1.077 31 L CA 1.780 55.982 54.840 -1.063 0.000 0.747 31 L CB -1.022 40.444 42.059 -0.988 0.000 0.896 31 L HN 0.333 nan 8.230 nan 0.000 0.432 32 R N -0.792 119.520 120.500 -0.313 0.000 2.081 32 R HA -0.162 4.230 4.340 0.086 0.000 0.235 32 R C 2.016 178.246 176.300 -0.117 0.000 1.131 32 R CA 1.497 57.507 56.100 -0.149 0.000 0.960 32 R CB -0.097 30.122 30.300 -0.135 0.000 0.856 32 R HN 0.364 nan 8.270 nan 0.000 0.436 33 E N 0.812 120.933 120.200 -0.132 0.000 2.072 33 E HA -0.167 4.235 4.350 0.086 0.000 0.191 33 E C 2.111 178.670 176.600 -0.068 0.000 0.985 33 E CA 1.051 57.402 56.400 -0.082 0.000 0.801 33 E CB -0.191 29.468 29.700 -0.069 0.000 0.750 33 E HN 0.440 nan 8.360 nan 0.000 0.452 34 L N 0.264 121.432 121.223 -0.091 0.000 2.156 34 L HA -0.042 4.349 4.340 0.086 0.000 0.208 34 L C 2.500 179.337 176.870 -0.055 0.000 1.095 34 L CA 0.616 55.422 54.840 -0.057 0.000 0.770 34 L CB -0.327 41.703 42.059 -0.047 0.000 0.914 34 L HN 0.067 nan 8.230 nan 0.000 0.439 35 I N -0.726 119.801 120.570 -0.072 0.000 2.315 35 I HA -0.223 3.999 4.170 0.086 0.000 0.248 35 I C 2.580 178.688 176.117 -0.016 0.000 1.117 35 I CA 0.884 62.160 61.300 -0.040 0.000 1.404 35 I CB -0.103 37.874 38.000 -0.037 0.000 1.071 35 I HN 0.160 nan 8.210 nan 0.000 0.419 36 S N 0.950 116.639 115.700 -0.019 0.000 2.368 36 S HA -0.155 4.366 4.470 0.086 0.000 0.225 36 S C 1.729 176.320 174.600 -0.015 0.000 1.030 36 S CA 1.389 59.587 58.200 -0.003 0.000 0.999 36 S CB -0.341 62.853 63.200 -0.010 0.000 0.844 36 S HN 0.434 nan 8.310 nan 0.000 0.459 37 N N 1.890 120.571 118.700 -0.032 0.000 2.166 37 N HA 0.030 4.822 4.740 0.086 0.000 0.186 37 N C 1.738 177.207 175.510 -0.069 0.000 1.019 37 N CA 1.223 54.243 53.050 -0.049 0.000 0.856 37 N CB -0.632 37.830 38.487 -0.042 0.000 0.993 37 N HN 0.411 nan 8.380 nan 0.000 0.426 38 A N -0.011 122.769 122.820 -0.066 0.000 1.877 38 A HA -0.123 4.249 4.320 0.086 0.000 0.216 38 A C 2.423 179.929 177.584 -0.130 0.000 1.186 38 A CA 1.929 53.903 52.037 -0.105 0.000 0.620 38 A CB -1.040 17.906 19.000 -0.090 0.000 0.822 38 A HN 0.313 nan 8.150 nan 0.000 0.443 39 S N -0.214 115.459 115.700 -0.044 0.000 2.370 39 S HA -0.201 4.321 4.470 0.086 0.000 0.226 39 S C 1.660 176.275 174.600 0.026 0.000 1.033 39 S CA 1.797 60.026 58.200 0.048 0.000 1.011 39 S CB -0.557 62.747 63.200 0.174 0.000 0.852 39 S HN 0.569 nan 8.310 nan 0.000 0.457 40 D N 1.353 121.749 120.400 -0.006 0.000 2.144 40 D HA -0.002 4.689 4.640 0.086 0.000 0.199 40 D C 2.188 178.449 176.300 -0.065 0.000 0.984 40 D CA 1.275 55.263 54.000 -0.021 0.000 0.834 40 D CB -0.647 40.128 40.800 -0.041 0.000 0.955 40 D HN 0.506 nan 8.370 nan 0.000 0.465 41 A N 0.460 123.214 122.820 -0.111 0.000 1.930 41 A HA -0.089 4.283 4.320 0.086 0.000 0.217 41 A C 2.352 179.835 177.584 -0.169 0.000 1.175 41 A CA 0.778 52.731 52.037 -0.138 0.000 0.627 41 A CB -0.648 18.255 19.000 -0.160 0.000 0.815 41 A HN 0.192 nan 8.150 nan 0.000 0.443 42 L N -0.622 120.444 121.223 -0.262 0.000 2.109 42 L HA -0.147 4.245 4.340 0.086 0.000 0.207 42 L C 1.979 178.761 176.870 -0.147 0.000 1.086 42 L CA 1.186 55.785 54.840 -0.402 0.000 0.760 42 L CB -0.484 40.931 42.059 -1.072 0.000 0.910 42 L HN 0.262 nan 8.230 nan 0.000 0.437 43 D N 0.236 120.642 120.400 0.009 0.000 2.117 43 D HA -0.170 4.522 4.640 0.086 0.000 0.197 43 D C 2.177 178.529 176.300 0.087 0.000 0.987 43 D CA 1.146 55.228 54.000 0.136 0.000 0.829 43 D CB -0.012 40.858 40.800 0.117 0.000 0.961 43 D HN 0.261 nan 8.370 nan 0.000 0.460 44 K N -0.009 120.400 120.400 0.015 0.000 2.057 44 K HA -0.106 4.266 4.320 0.086 0.000 0.206 44 K C 2.103 178.731 176.600 0.047 0.000 1.050 44 K CA 0.469 56.766 56.287 0.017 0.000 0.935 44 K CB -0.093 32.383 32.500 -0.039 0.000 0.715 44 K HN 0.073 nan 8.250 nan 0.000 0.439 45 I N 1.598 122.167 120.570 -0.002 0.000 2.315 45 I HA -0.199 4.023 4.170 0.086 0.000 0.248 45 I C 2.091 178.227 176.117 0.033 0.000 1.117 45 I CA 1.264 62.562 61.300 -0.003 0.000 1.404 45 I CB -0.060 37.908 38.000 -0.054 0.000 1.071 45 I HN 0.039 nan 8.210 nan 0.000 0.419 46 R N -1.075 119.459 120.500 0.057 0.000 2.081 46 R HA -0.219 4.172 4.340 0.086 0.000 0.235 46 R C 2.347 178.699 176.300 0.086 0.000 1.131 46 R CA 1.934 58.082 56.100 0.080 0.000 0.960 46 R CB -0.727 29.655 30.300 0.136 0.000 0.856 46 R HN 0.412 nan 8.270 nan 0.000 0.436 47 Y N 1.751 122.058 120.300 0.012 0.000 2.200 47 Y HA -0.225 4.379 4.550 0.090 0.000 0.290 47 Y C 2.425 178.323 175.900 -0.003 0.000 1.137 47 Y CA 1.666 59.769 58.100 0.005 0.000 1.163 47 Y CB -0.037 38.424 38.460 0.001 0.000 0.988 47 Y HN -0.124 nan 8.280 nan 0.000 0.518 48 K N -0.542 119.969 120.400 0.185 0.000 2.097 48 K HA -0.146 4.226 4.320 0.086 0.000 0.206 48 K C 1.988 178.589 176.600 0.001 0.000 1.049 48 K CA 1.623 57.969 56.287 0.098 0.000 0.933 48 K CB -0.235 32.310 32.500 0.076 0.000 0.717 48 K HN 0.228 nan 8.250 nan 0.000 0.442 49 S N 1.155 116.850 115.700 -0.009 0.000 2.507 49 S HA -0.006 4.516 4.470 0.086 0.000 0.235 49 S C 1.582 176.145 174.600 -0.061 0.000 0.988 49 S CA 0.460 58.645 58.200 -0.026 0.000 0.944 49 S CB -0.120 63.074 63.200 -0.010 0.000 0.762 49 S HN 0.270 nan 8.310 nan 0.000 0.526 50 L N 0.611 121.759 121.223 -0.124 0.000 2.083 50 L HA -0.068 4.323 4.340 0.086 0.000 0.209 50 L C 1.814 178.611 176.870 -0.121 0.000 1.083 50 L CA 1.001 55.742 54.840 -0.165 0.000 0.752 50 L CB -0.256 41.604 42.059 -0.331 0.000 0.899 50 L HN 0.236 nan 8.230 nan 0.000 0.433 51 S N -2.507 113.131 115.700 -0.104 0.000 2.603 51 S HA 0.078 4.600 4.470 0.086 0.000 0.232 51 S C 0.052 174.630 174.600 -0.036 0.000 1.016 51 S CA -0.186 57.975 58.200 -0.064 0.000 0.976 51 S CB 0.438 63.603 63.200 -0.057 0.000 0.921 51 S HN 0.234 nan 8.310 nan 0.000 0.516 52 D N 1.422 121.803 120.400 -0.032 0.000 2.714 52 D HA 0.210 4.902 4.640 0.086 0.000 0.264 52 D C -2.099 174.192 176.300 -0.016 0.000 1.231 52 D CA -1.643 52.347 54.000 -0.017 0.000 0.802 52 D CB 1.175 41.970 40.800 -0.008 0.000 1.319 52 D HN -0.013 nan 8.370 nan 0.000 0.528 53 P HA -0.223 nan 4.420 nan 0.000 0.217 53 P C 1.381 178.678 177.300 -0.005 0.000 1.148 53 P CA 1.349 64.442 63.100 -0.012 0.000 0.828 53 P CB 0.226 31.919 31.700 -0.013 0.000 0.783 54 K N 0.478 120.875 120.400 -0.004 0.000 2.281 54 K HA -0.168 4.204 4.320 0.086 0.000 0.203 54 K C 2.142 178.742 176.600 0.000 0.000 1.046 54 K CA 1.328 57.614 56.287 -0.001 0.000 0.938 54 K CB -1.473 31.027 32.500 -0.000 0.000 0.737 54 K HN 0.229 nan 8.250 nan 0.000 0.458 55 Q N -0.216 119.583 119.800 -0.002 0.000 2.234 55 Q HA -0.010 4.381 4.340 0.086 0.000 0.206 55 Q C 2.079 178.077 176.000 -0.003 0.000 0.980 55 Q CA 1.224 57.025 55.803 -0.002 0.000 0.869 55 Q CB -0.161 28.576 28.738 -0.003 0.000 0.912 55 Q HN 0.669 nan 8.270 nan 0.000 0.436 56 L N 0.089 121.312 121.223 -0.000 0.000 2.341 56 L HA -0.065 4.327 4.340 0.086 0.000 0.214 56 L C 1.997 178.873 176.870 0.010 0.000 1.115 56 L CA 0.361 55.203 54.840 0.003 0.000 0.820 56 L CB -0.199 41.865 42.059 0.009 0.000 0.944 56 L HN 0.165 nan 8.230 nan 0.000 0.452 57 E N 0.101 120.307 120.200 0.009 0.000 2.219 57 E HA -0.225 4.176 4.350 0.086 0.000 0.198 57 E C 2.001 178.611 176.600 0.016 0.000 0.998 57 E CA 1.842 58.250 56.400 0.013 0.000 0.818 57 E CB -0.095 29.611 29.700 0.010 0.000 0.741 57 E HN 0.590 nan 8.360 nan 0.000 0.477 58 T N -1.142 113.420 114.554 0.013 0.000 3.007 58 T HA -0.135 4.266 4.350 0.086 0.000 0.270 58 T C 0.792 175.507 174.700 0.025 0.000 1.107 58 T CA 1.047 63.156 62.100 0.015 0.000 1.118 58 T CB 0.146 69.019 68.868 0.009 0.000 0.889 58 T HN -0.031 nan 8.240 nan 0.000 0.506 59 E N 0.561 120.778 120.200 0.028 0.000 2.683 59 E HA 0.299 4.701 4.350 0.086 0.000 0.389 59 E C -2.720 173.914 176.600 0.056 0.000 1.040 59 E CA -1.491 54.941 56.400 0.054 0.000 0.739 59 E CB 0.813 30.544 29.700 0.051 0.000 1.597 59 E HN -0.049 nan 8.360 nan 0.000 0.381 60 P HA -0.041 nan 4.420 nan 0.000 0.219 60 P C -0.392 176.961 177.300 0.089 0.000 1.146 60 P CA 0.864 63.999 63.100 0.059 0.000 0.808 60 P CB 0.265 31.994 31.700 0.049 0.000 0.779 61 D N 0.060 120.548 120.400 0.146 0.000 2.277 61 D HA 0.176 4.868 4.640 0.086 0.000 0.249 61 D C 0.146 176.611 176.300 0.275 0.000 1.134 61 D CA 0.086 54.224 54.000 0.229 0.000 0.863 61 D CB 0.671 41.629 40.800 0.263 0.000 1.143 61 D HN 0.062 nan 8.370 nan 0.000 0.458 62 L N 4.220 125.564 121.223 0.202 0.000 2.262 62 L HA 0.451 4.843 4.340 0.086 0.000 0.288 62 L C -0.352 176.608 176.870 0.151 0.000 1.035 62 L CA -0.745 54.118 54.840 0.039 0.000 0.820 62 L CB -0.189 41.915 42.059 0.075 0.000 1.204 62 L HN 0.306 nan 8.230 nan 0.000 0.424 63 F N 2.094 122.017 119.950 -0.045 0.000 2.711 63 F HA 0.751 5.330 4.527 0.088 0.000 0.313 63 F C -1.212 174.559 175.800 -0.048 0.000 1.141 63 F CA -1.271 56.727 58.000 -0.003 0.000 0.941 63 F CB 1.320 40.328 39.000 0.013 0.000 1.349 63 F HN 0.035 nan 8.300 nan 0.000 0.464 64 I N 2.024 122.709 120.570 0.192 0.000 2.465 64 I HA 0.553 4.774 4.170 0.086 0.000 0.291 64 I C -0.801 175.471 176.117 0.259 0.000 1.014 64 I CA -0.711 60.649 61.300 0.100 0.000 1.093 64 I CB 2.200 40.236 38.000 0.059 0.000 1.267 64 I HN 0.729 nan 8.210 nan 0.000 0.431 65 R N 6.826 127.474 120.500 0.247 0.000 2.575 65 R HA 0.688 5.080 4.340 0.086 0.000 0.293 65 R C -1.745 174.620 176.300 0.107 0.000 0.983 65 R CA -0.575 55.645 56.100 0.200 0.000 0.887 65 R CB 1.839 32.297 30.300 0.264 0.000 1.184 65 R HN 0.607 nan 8.270 nan 0.000 0.445 66 I N 3.327 123.939 120.570 0.070 0.000 2.362 66 I HA 0.297 4.519 4.170 0.086 0.000 0.289 66 I C -0.590 175.551 176.117 0.041 0.000 0.994 66 I CA -0.610 60.721 61.300 0.050 0.000 1.158 66 I CB 2.331 40.357 38.000 0.042 0.000 1.315 66 I HN 0.550 nan 8.210 nan 0.000 0.451 67 T N 7.166 121.741 114.554 0.035 0.000 2.892 67 T HA 0.349 4.751 4.350 0.086 0.000 0.311 67 T C -2.599 172.110 174.700 0.015 0.000 1.033 67 T CA -1.325 60.788 62.100 0.022 0.000 0.991 67 T CB 1.347 70.225 68.868 0.017 0.000 0.981 67 T HN 0.327 nan 8.240 nan 0.000 0.457 68 P HA 0.359 nan 4.420 nan 0.000 0.279 68 P C -0.861 176.441 177.300 0.002 0.000 1.239 68 P CA -0.708 62.404 63.100 0.019 0.000 0.789 68 P CB 1.104 32.825 31.700 0.035 0.000 0.933 69 K N 4.294 124.687 120.400 -0.012 0.000 2.679 69 K HA 0.259 4.630 4.320 0.086 0.000 0.188 69 K C -2.079 174.516 176.600 -0.009 0.000 1.055 69 K CA -1.788 54.490 56.287 -0.016 0.000 1.006 69 K CB 1.281 33.759 32.500 -0.037 0.000 1.317 69 K HN 0.189 nan 8.250 nan 0.000 0.584 70 P HA -0.325 nan 4.420 nan 0.000 0.217 70 P C 1.570 178.879 177.300 0.014 0.000 1.162 70 P CA 2.115 65.221 63.100 0.010 0.000 0.901 70 P CB 0.391 32.097 31.700 0.011 0.000 0.793 71 E N -0.019 120.189 120.200 0.015 0.000 2.097 71 E HA -0.295 4.107 4.350 0.086 0.000 0.196 71 E C 1.850 178.470 176.600 0.032 0.000 1.000 71 E CA 1.824 58.238 56.400 0.022 0.000 0.804 71 E CB -1.735 27.977 29.700 0.021 0.000 0.740 71 E HN 0.525 nan 8.360 nan 0.000 0.454 72 Q N -1.076 118.740 119.800 0.027 0.000 2.360 72 Q HA 0.181 4.573 4.340 0.086 0.000 0.202 72 Q C -0.096 175.930 176.000 0.044 0.000 0.915 72 Q CA 0.250 56.081 55.803 0.046 0.000 0.943 72 Q CB 0.396 29.151 28.738 0.028 0.000 1.064 72 Q HN 0.469 nan 8.270 nan 0.000 0.511 73 K N 0.108 120.522 120.400 0.023 0.000 3.150 73 K HA -0.159 4.212 4.320 0.086 0.000 0.267 73 K C -1.171 175.413 176.600 -0.027 0.000 1.028 73 K CA 0.105 56.406 56.287 0.024 0.000 0.753 73 K CB -1.663 30.875 32.500 0.063 0.000 1.288 73 K HN 0.028 nan 8.250 nan 0.000 0.473 74 V N 0.988 120.846 119.914 -0.092 0.000 2.769 74 V HA 0.591 4.763 4.120 0.086 0.000 0.312 74 V C -0.653 175.366 176.094 -0.125 0.000 1.061 74 V CA -0.983 61.185 62.300 -0.221 0.000 0.931 74 V CB 1.956 33.551 31.823 -0.380 0.000 1.010 74 V HN 0.248 nan 8.190 nan 0.000 0.433 75 L N 3.971 125.119 121.223 -0.125 0.000 2.376 75 L HA 0.626 5.017 4.340 0.086 0.000 0.275 75 L C -0.457 176.383 176.870 -0.050 0.000 0.987 75 L CA 0.134 54.953 54.840 -0.035 0.000 0.828 75 L CB 1.833 43.917 42.059 0.043 0.000 1.249 75 L HN 0.696 nan 8.230 nan 0.000 0.409 76 E N 5.081 125.267 120.200 -0.023 0.000 2.179 76 E HA 0.521 4.922 4.350 0.086 0.000 0.275 76 E C -1.233 175.381 176.600 0.022 0.000 0.945 76 E CA -0.656 55.737 56.400 -0.012 0.000 0.792 76 E CB 2.309 32.001 29.700 -0.012 0.000 1.125 76 E HN 0.428 nan 8.360 nan 0.000 0.397 77 I N 2.915 123.500 120.570 0.025 0.000 2.382 77 I HA 0.283 4.505 4.170 0.086 0.000 0.285 77 I C -0.135 175.995 176.117 0.022 0.000 1.007 77 I CA -0.257 61.059 61.300 0.027 0.000 1.142 77 I CB 1.230 39.242 38.000 0.019 0.000 1.289 77 I HN 0.283 nan 8.210 nan 0.000 0.453 78 R N 4.688 125.212 120.500 0.039 0.000 2.664 78 R HA 0.737 5.129 4.340 0.086 0.000 0.286 78 R C -1.562 174.712 176.300 -0.044 0.000 0.967 78 R CA -0.532 55.584 56.100 0.027 0.000 0.933 78 R CB 1.632 31.995 30.300 0.106 0.000 1.146 78 R HN 0.777 nan 8.270 nan 0.000 0.468 79 D N -0.074 120.224 120.400 -0.169 0.000 2.596 79 D HA 0.153 4.844 4.640 0.086 0.000 0.234 79 D C -0.920 175.078 176.300 -0.503 0.000 1.181 79 D CA -0.820 52.956 54.000 -0.374 0.000 0.856 79 D CB 1.988 42.618 40.800 -0.283 0.000 1.498 79 D HN 0.356 nan 8.370 nan 0.000 0.446 80 S N -0.280 114.957 115.700 -0.770 0.000 2.519 80 S HA 0.514 5.035 4.470 0.086 0.000 0.245 80 S C 0.884 175.262 174.600 -0.369 0.000 1.152 80 S CA -0.573 57.280 58.200 -0.577 0.000 1.175 80 S CB -0.170 62.588 63.200 -0.736 0.000 0.829 80 S HN 0.688 nan 8.310 nan 0.000 0.472 81 G N 1.255 109.863 108.800 -0.320 0.000 2.489 81 G HA2 0.392 4.403 3.960 0.086 0.000 0.271 81 G HA3 0.392 4.403 3.960 0.086 0.000 0.271 81 G C 0.745 175.548 174.900 -0.162 0.000 1.427 81 G CA -0.599 44.353 45.100 -0.246 0.000 1.057 81 G HN 0.445 nan 8.290 nan 0.000 0.532 82 I N -0.197 120.296 120.570 -0.129 0.000 2.614 82 I HA 0.149 4.371 4.170 0.086 0.000 0.258 82 I C 1.399 177.465 176.117 -0.085 0.000 1.189 82 I CA 1.463 62.709 61.300 -0.090 0.000 1.462 82 I CB -0.552 37.403 38.000 -0.075 0.000 1.092 82 I HN 0.942 nan 8.210 nan 0.000 0.442 83 G N 1.052 109.790 108.800 -0.103 0.000 2.855 83 G HA2 -0.266 3.746 3.960 0.086 0.000 0.352 83 G HA3 -0.266 3.746 3.960 0.086 0.000 0.352 83 G C -0.515 174.329 174.900 -0.094 0.000 1.415 83 G CA -0.154 44.893 45.100 -0.089 0.000 0.871 83 G HN 0.273 nan 8.290 nan 0.000 0.543 84 M N 1.119 120.667 119.600 -0.086 0.000 2.326 84 M HA 0.437 4.969 4.480 0.086 0.000 0.292 84 M C 0.754 177.014 176.300 -0.066 0.000 1.081 84 M CA -0.379 54.857 55.300 -0.106 0.000 0.919 84 M CB 2.518 35.014 32.600 -0.173 0.000 1.634 84 M HN 1.088 nan 8.290 nan 0.000 0.451 85 T N -1.580 112.930 114.554 -0.074 0.000 2.726 85 T HA 0.227 4.628 4.350 0.086 0.000 0.294 85 T C 1.026 175.629 174.700 -0.163 0.000 1.013 85 T CA -0.481 61.580 62.100 -0.065 0.000 0.996 85 T CB 1.189 70.018 68.868 -0.065 0.000 1.016 85 T HN 0.841 nan 8.240 nan 0.000 0.529 86 K N 0.259 120.468 120.400 -0.319 0.000 2.063 86 K HA -0.144 4.227 4.320 0.086 0.000 0.208 86 K C 2.448 178.860 176.600 -0.314 0.000 1.048 86 K CA 1.416 57.364 56.287 -0.563 0.000 0.928 86 K CB -0.924 30.975 32.500 -1.002 0.000 0.713 86 K HN 0.720 nan 8.250 nan 0.000 0.442 87 A N 1.281 123.967 122.820 -0.222 0.000 1.902 87 A HA -0.191 4.181 4.320 0.086 0.000 0.217 87 A C 1.825 179.313 177.584 -0.160 0.000 1.181 87 A CA 1.754 53.695 52.037 -0.161 0.000 0.623 87 A CB -0.439 18.499 19.000 -0.104 0.000 0.818 87 A HN 0.512 nan 8.150 nan 0.000 0.443 88 E N -0.220 119.884 120.200 -0.160 0.000 2.106 88 E HA -0.098 4.304 4.350 0.086 0.000 0.192 88 E C 1.939 178.396 176.600 -0.238 0.000 0.984 88 E CA 0.910 57.206 56.400 -0.172 0.000 0.806 88 E CB -0.273 29.335 29.700 -0.154 0.000 0.750 88 E HN 0.619 nan 8.360 nan 0.000 0.458 89 L N 0.756 121.828 121.223 -0.252 0.000 2.017 89 L HA -0.215 4.177 4.340 0.086 0.000 0.208 89 L C 2.454 179.118 176.870 -0.345 0.000 1.073 89 L CA 1.104 55.736 54.840 -0.346 0.000 0.745 89 L CB -0.376 41.570 42.059 -0.188 0.000 0.894 89 L HN 0.161 nan 8.230 nan 0.000 0.432 90 I N -0.203 120.238 120.570 -0.215 0.000 2.179 90 I HA -0.315 3.906 4.170 0.086 0.000 0.242 90 I C 2.353 178.398 176.117 -0.121 0.000 1.088 90 I CA 1.647 62.846 61.300 -0.168 0.000 1.357 90 I CB -0.383 37.401 38.000 -0.361 0.000 1.051 90 I HN 0.353 nan 8.210 nan 0.000 0.409 91 N N 1.209 119.826 118.700 -0.138 0.000 2.092 91 N HA -0.169 4.623 4.740 0.086 0.000 0.189 91 N C 1.586 177.028 175.510 -0.112 0.000 1.040 91 N CA 1.727 54.724 53.050 -0.089 0.000 0.845 91 N CB -0.160 38.277 38.487 -0.084 0.000 1.017 91 N HN 0.128 nan 8.380 nan 0.000 0.426 92 N N -0.047 118.537 118.700 -0.193 0.000 2.166 92 N HA -0.052 4.740 4.740 0.086 0.000 0.186 92 N C 1.321 176.653 175.510 -0.297 0.000 1.019 92 N CA 0.876 53.786 53.050 -0.234 0.000 0.856 92 N CB -0.157 38.151 38.487 -0.299 0.000 0.993 92 N HN 0.372 nan 8.380 nan 0.000 0.426 93 L N -1.996 118.958 121.223 -0.447 0.000 2.513 93 L HA 0.314 4.706 4.340 0.086 0.000 0.222 93 L C 1.689 178.580 176.870 0.035 0.000 1.096 93 L CA 0.528 55.059 54.840 -0.515 0.000 0.857 93 L CB 0.271 41.482 42.059 -1.413 0.000 1.026 93 L HN 0.216 nan 8.230 nan 0.000 0.469 94 G N -0.866 107.923 108.800 -0.017 0.000 2.371 94 G HA2 -0.085 3.927 3.960 0.086 0.000 0.205 94 G HA3 -0.085 3.927 3.960 0.086 0.000 0.205 94 G C 1.365 176.482 174.900 0.361 0.000 1.486 94 G CA 0.813 46.058 45.100 0.243 0.000 0.553 94 G HN 0.170 nan 8.290 nan 0.000 1.124 95 T N -0.978 113.738 114.554 0.270 0.000 2.942 95 T HA 0.390 4.792 4.350 0.086 0.000 0.265 95 T C 1.422 176.217 174.700 0.159 0.000 1.062 95 T CA 0.952 63.193 62.100 0.235 0.000 1.139 95 T CB -0.560 68.419 68.868 0.186 0.000 0.883 95 T HN 0.930 nan 8.240 nan 0.000 0.468 96 I N 1.721 122.359 120.570 0.113 0.000 2.371 96 I HA 0.838 5.060 4.170 0.086 0.000 0.290 96 I C 0.930 177.104 176.117 0.095 0.000 1.028 96 I CA -1.751 59.598 61.300 0.081 0.000 1.345 96 I CB -0.676 37.348 38.000 0.039 0.000 1.407 96 I HN 0.679 nan 8.210 nan 0.000 0.501 97 A N 5.419 128.289 122.820 0.084 0.000 2.546 97 A HA 0.436 4.808 4.320 0.086 0.000 0.243 97 A C 0.596 178.222 177.584 0.070 0.000 1.063 97 A CA -0.008 52.076 52.037 0.079 0.000 0.757 97 A CB -0.335 18.703 19.000 0.064 0.000 0.991 97 A HN 0.889 nan 8.150 nan 0.000 0.503 98 K N 2.522 122.970 120.400 0.079 0.000 2.183 98 K HA 0.247 4.619 4.320 0.086 0.000 0.274 98 K C 1.247 177.895 176.600 0.079 0.000 1.009 98 K CA 0.038 56.373 56.287 0.080 0.000 0.888 98 K CB 1.507 34.074 32.500 0.112 0.000 1.078 98 K HN 0.742 nan 8.250 nan 0.000 0.459 99 S N 2.549 118.291 115.700 0.070 0.000 2.378 99 S HA -0.189 4.333 4.470 0.086 0.000 0.229 99 S C 1.693 176.363 174.600 0.117 0.000 1.052 99 S CA 2.140 60.386 58.200 0.076 0.000 1.084 99 S CB -0.307 62.926 63.200 0.056 0.000 0.950 99 S HN 0.884 nan 8.310 nan 0.000 0.440 100 G N -0.711 108.183 108.800 0.156 0.000 2.985 100 G HA2 0.109 4.121 3.960 0.086 0.000 0.209 100 G HA3 0.109 4.121 3.960 0.086 0.000 0.209 100 G C 1.204 176.249 174.900 0.241 0.000 1.165 100 G CA 0.789 46.054 45.100 0.275 0.000 0.776 100 G HN 0.554 nan 8.290 nan 0.000 0.541 101 T N 1.404 116.046 114.554 0.145 0.000 2.580 101 T HA -0.113 4.289 4.350 0.086 0.000 0.265 101 T C 2.832 177.575 174.700 0.072 0.000 1.063 101 T CA 2.474 64.631 62.100 0.095 0.000 1.170 101 T CB -0.319 68.570 68.868 0.036 0.000 0.863 101 T HN 0.507 nan 8.240 nan 0.000 0.418 102 K N 1.200 121.630 120.400 0.051 0.000 2.097 102 K HA 0.294 4.666 4.320 0.086 0.000 0.205 102 K C 2.553 179.157 176.600 0.005 0.000 1.050 102 K CA 1.576 57.872 56.287 0.015 0.000 0.938 102 K CB -1.356 31.156 32.500 0.020 0.000 0.718 102 K HN 0.478 nan 8.250 nan 0.000 0.442 103 A N 0.057 122.922 122.820 0.074 0.000 1.908 103 A HA 0.023 4.395 4.320 0.086 0.000 0.218 103 A C 2.197 179.701 177.584 -0.134 0.000 1.181 103 A CA 1.730 53.832 52.037 0.107 0.000 0.627 103 A CB -0.556 18.644 19.000 0.333 0.000 0.818 103 A HN 0.655 nan 8.150 nan 0.000 0.445 104 F N 0.264 119.924 119.950 -0.485 0.000 2.146 104 F HA -0.097 4.467 4.527 0.062 0.000 0.298 104 F C 2.251 177.746 175.800 -0.507 0.000 1.096 104 F CA 1.759 59.168 58.000 -0.985 0.000 1.275 104 F CB -0.373 38.220 39.000 -0.678 0.000 1.008 104 F HN 0.145 nan 8.300 nan 0.000 0.480 105 M N -0.225 119.137 119.600 -0.397 0.000 2.213 105 M HA -0.193 4.339 4.480 0.086 0.000 0.263 105 M C 1.983 178.081 176.300 -0.338 0.000 1.062 105 M CA 1.701 56.759 55.300 -0.404 0.000 1.105 105 M CB -0.545 31.936 32.600 -0.199 0.000 1.385 105 M HN 0.182 nan 8.290 nan 0.000 0.417 106 E N 0.449 120.502 120.200 -0.244 0.000 2.106 106 E HA -0.116 4.286 4.350 0.086 0.000 0.192 106 E C 2.123 178.608 176.600 -0.192 0.000 0.984 106 E CA 1.131 57.434 56.400 -0.163 0.000 0.806 106 E CB -0.084 29.569 29.700 -0.079 0.000 0.750 106 E HN 0.495 nan 8.360 nan 0.000 0.458 107 A N 1.077 123.729 122.820 -0.280 0.000 1.898 107 A HA -0.147 4.225 4.320 0.086 0.000 0.216 107 A C 2.156 179.564 177.584 -0.294 0.000 1.181 107 A CA 0.935 52.832 52.037 -0.233 0.000 0.620 107 A CB -0.581 18.261 19.000 -0.264 0.000 0.819 107 A HN 0.135 nan 8.150 nan 0.000 0.442 108 L N -0.697 120.223 121.223 -0.506 0.000 2.046 108 L HA -0.175 4.216 4.340 0.086 0.000 0.208 108 L C 2.900 179.624 176.870 -0.244 0.000 1.077 108 L CA 1.594 56.169 54.840 -0.440 0.000 0.747 108 L CB -0.469 41.225 42.059 -0.608 0.000 0.896 108 L HN 0.499 nan 8.230 nan 0.000 0.432 109 S N -0.413 115.157 115.700 -0.215 0.000 2.419 109 S HA -0.146 4.375 4.470 0.086 0.000 0.233 109 S C 1.910 176.455 174.600 -0.092 0.000 1.016 109 S CA 1.194 59.314 58.200 -0.133 0.000 0.974 109 S CB -0.034 63.097 63.200 -0.116 0.000 0.786 109 S HN 0.454 nan 8.310 nan 0.000 0.492 110 A N -0.571 122.193 122.820 -0.092 0.000 2.169 110 A HA 0.510 4.882 4.320 0.086 0.000 0.212 110 A C 1.639 179.200 177.584 -0.038 0.000 1.153 110 A CA 0.969 52.975 52.037 -0.052 0.000 0.756 110 A CB -0.568 18.410 19.000 -0.036 0.000 0.813 110 A HN 1.241 nan 8.150 nan 0.000 0.471 111 G N -2.409 106.358 108.800 -0.056 0.000 2.227 111 G HA2 0.225 4.236 3.960 0.086 0.000 0.168 111 G HA3 0.225 4.236 3.960 0.086 0.000 0.168 111 G C 0.402 175.292 174.900 -0.017 0.000 1.006 111 G CA 0.012 45.095 45.100 -0.028 0.000 0.684 111 G HN 1.387 nan 8.290 nan 0.000 0.489 112 A N 0.439 123.234 122.820 -0.041 0.000 2.520 112 A HA 0.446 4.818 4.320 0.086 0.000 0.235 112 A C 0.493 178.076 177.584 -0.001 0.000 1.065 112 A CA 0.689 52.726 52.037 0.000 0.000 0.764 112 A CB 0.243 19.241 19.000 -0.004 0.000 1.002 112 A HN 0.383 nan 8.150 nan 0.000 0.502 113 D N 1.537 121.980 120.400 0.072 0.000 2.382 113 D HA 0.129 4.821 4.640 0.086 0.000 0.245 113 D C 1.254 177.574 176.300 0.033 0.000 1.120 113 D CA -0.229 53.824 54.000 0.087 0.000 0.890 113 D CB 1.157 42.052 40.800 0.158 0.000 1.201 113 D HN 0.189 nan 8.370 nan 0.000 0.433 114 V N 3.302 123.096 119.914 -0.199 0.000 2.568 114 V HA -0.229 3.942 4.120 0.086 0.000 0.253 114 V C 2.476 178.543 176.094 -0.044 0.000 1.072 114 V CA 1.794 63.952 62.300 -0.236 0.000 1.084 114 V CB -0.544 30.722 31.823 -0.927 0.000 0.676 114 V HN 0.599 nan 8.190 nan 0.000 0.469 115 S N -0.843 114.838 115.700 -0.032 0.000 2.469 115 S HA -0.126 4.396 4.470 0.086 0.000 0.238 115 S C 1.773 176.421 174.600 0.079 0.000 0.998 115 S CA 1.178 59.408 58.200 0.050 0.000 0.957 115 S CB -0.349 62.920 63.200 0.115 0.000 0.764 115 S HN 0.594 nan 8.310 nan 0.000 0.514 116 M N 0.472 120.180 119.600 0.179 0.000 2.619 116 M HA 0.103 4.634 4.480 0.086 0.000 0.251 116 M C 1.833 178.239 176.300 0.176 0.000 1.106 116 M CA 0.361 55.813 55.300 0.252 0.000 1.086 116 M CB -0.331 32.533 32.600 0.441 0.000 1.465 116 M HN 0.422 nan 8.290 nan 0.000 0.506 117 I N 0.556 121.037 120.570 -0.148 0.000 2.185 117 I HA -0.292 3.930 4.170 0.086 0.000 0.246 117 I C 2.129 178.065 176.117 -0.301 0.000 1.088 117 I CA 1.829 62.658 61.300 -0.784 0.000 1.347 117 I CB -0.231 37.357 38.000 -0.687 0.000 1.041 117 I HN 0.325 nan 8.210 nan 0.000 0.415 118 G N -0.615 108.113 108.800 -0.121 0.000 2.432 118 G HA2 -0.251 3.760 3.960 0.086 0.000 0.219 118 G HA3 -0.251 3.760 3.960 0.086 0.000 0.219 118 G C 1.459 176.334 174.900 -0.041 0.000 1.135 118 G CA 0.484 45.546 45.100 -0.064 0.000 0.767 118 G HN 0.528 nan 8.290 nan 0.000 0.550 119 Q N -0.908 118.878 119.800 -0.023 0.000 2.436 119 Q HA 0.081 4.473 4.340 0.086 0.000 0.209 119 Q C 1.224 177.074 176.000 -0.250 0.000 0.965 119 Q CA 0.417 56.150 55.803 -0.116 0.000 0.910 119 Q CB -0.031 28.630 28.738 -0.130 0.000 0.980 119 Q HN 0.590 nan 8.270 nan 0.000 0.491 120 F N -0.871 119.023 119.950 -0.093 0.000 2.727 120 F HA 0.258 4.804 4.527 0.030 0.000 0.302 120 F C 1.406 177.172 175.800 -0.057 0.000 1.097 120 F CA 0.384 58.350 58.000 -0.056 0.000 1.330 120 F CB 0.812 39.783 39.000 -0.047 0.000 1.084 120 F HN 0.075 nan 8.300 nan 0.000 0.578 121 G N 0.723 109.547 108.800 0.039 0.000 2.153 121 G HA2 -0.275 3.737 3.960 0.086 0.000 0.252 121 G HA3 -0.275 3.737 3.960 0.086 0.000 0.252 121 G C 0.531 175.467 174.900 0.059 0.000 0.994 121 G CA 0.545 45.660 45.100 0.025 0.000 0.698 121 G HN 0.620 nan 8.290 nan 0.000 0.521 122 V N -2.845 117.104 119.914 0.058 0.000 2.991 122 V HA 0.701 4.873 4.120 0.086 0.000 0.355 122 V C 1.833 178.000 176.094 0.122 0.000 1.384 122 V CA 0.918 63.320 62.300 0.170 0.000 1.171 122 V CB 0.067 32.019 31.823 0.214 0.000 1.190 122 V HN 0.794 nan 8.190 nan 0.000 0.540 123 G N 0.726 109.531 108.800 0.008 0.000 2.479 123 G HA2 -0.287 3.724 3.960 0.086 0.000 0.220 123 G HA3 -0.287 3.724 3.960 0.086 0.000 0.220 123 G C 1.113 176.007 174.900 -0.011 0.000 1.115 123 G CA 1.247 46.329 45.100 -0.029 0.000 0.757 123 G HN 0.638 nan 8.290 nan 0.000 0.560 124 F N 1.095 120.926 119.950 -0.199 0.000 2.120 124 F HA -0.169 4.406 4.527 0.080 0.000 0.300 124 F C 2.171 177.766 175.800 -0.342 0.000 1.095 124 F CA 1.205 58.995 58.000 -0.349 0.000 1.249 124 F CB -0.265 38.381 39.000 -0.591 0.000 0.995 124 F HN 0.225 nan 8.300 nan 0.000 0.480 125 Y N 0.598 120.879 120.300 -0.032 0.000 2.639 125 Y HA -0.089 4.512 4.550 0.085 0.000 0.297 125 Y C 2.746 178.621 175.900 -0.041 0.000 1.151 125 Y CA 0.828 58.907 58.100 -0.035 0.000 1.335 125 Y CB -1.282 37.288 38.460 0.183 0.000 0.994 125 Y HN 0.240 nan 8.280 nan 0.000 0.548 126 S N 0.309 116.008 115.700 -0.002 0.000 2.507 126 S HA -0.160 4.362 4.470 0.086 0.000 0.235 126 S C 1.811 176.382 174.600 -0.048 0.000 0.988 126 S CA 1.010 59.224 58.200 0.023 0.000 0.944 126 S CB -0.986 62.226 63.200 0.019 0.000 0.762 126 S HN 0.550 nan 8.310 nan 0.000 0.526 127 L N -1.990 119.076 121.223 -0.262 0.000 2.265 127 L HA 0.261 4.653 4.340 0.086 0.000 0.215 127 L C 1.719 178.312 176.870 -0.461 0.000 1.117 127 L CA 1.330 55.916 54.840 -0.422 0.000 0.782 127 L CB -1.485 40.184 42.059 -0.651 0.000 0.914 127 L HN 0.120 nan 8.230 nan 0.000 0.441 128 F N -0.008 119.864 119.950 -0.131 0.000 2.771 128 F HA 0.111 4.686 4.527 0.081 0.000 0.299 128 F C 1.928 177.687 175.800 -0.070 0.000 1.177 128 F CA 0.487 58.441 58.000 -0.078 0.000 1.450 128 F CB -0.611 38.377 39.000 -0.020 0.000 1.114 128 F HN 0.090 nan 8.300 nan 0.000 0.587 129 L N -0.618 120.624 121.223 0.032 0.000 2.156 129 L HA -0.102 4.290 4.340 0.086 0.000 0.208 129 L C 2.061 178.902 176.870 -0.048 0.000 1.095 129 L CA 1.015 55.878 54.840 0.038 0.000 0.770 129 L CB -0.346 41.758 42.059 0.075 0.000 0.914 129 L HN 0.174 nan 8.230 nan 0.000 0.439 130 V N -5.118 114.646 119.914 -0.250 0.000 3.604 130 V HA 0.535 4.707 4.120 0.086 0.000 0.277 130 V C 0.552 176.524 176.094 -0.203 0.000 1.399 130 V CA 0.019 62.143 62.300 -0.293 0.000 1.034 130 V CB 0.092 31.471 31.823 -0.740 0.000 0.824 130 V HN 0.104 nan 8.190 nan 0.000 0.439 131 A N -0.098 122.619 122.820 -0.172 0.000 2.401 131 A HA 0.738 5.109 4.320 0.086 0.000 0.310 131 A C -0.124 177.538 177.584 0.131 0.000 1.075 131 A CA -0.171 51.833 52.037 -0.055 0.000 0.746 131 A CB 1.485 20.392 19.000 -0.155 0.000 1.277 131 A HN 0.154 nan 8.150 nan 0.000 0.425 132 D N -0.020 120.490 120.400 0.182 0.000 2.369 132 D HA 0.134 4.825 4.640 0.086 0.000 0.211 132 D C 0.360 176.837 176.300 0.296 0.000 1.077 132 D CA 0.627 54.770 54.000 0.240 0.000 0.842 132 D CB 0.574 41.455 40.800 0.135 0.000 0.947 132 D HN 0.545 nan 8.370 nan 0.000 0.509 133 R N 0.328 121.001 120.500 0.289 0.000 2.629 133 R HA 0.472 4.863 4.340 0.086 0.000 0.266 133 R C -2.298 174.205 176.300 0.338 0.000 1.051 133 R CA -0.595 55.666 56.100 0.268 0.000 0.895 133 R CB 2.345 32.653 30.300 0.014 0.000 1.246 133 R HN -0.115 nan 8.270 nan 0.000 0.459 134 V N 2.921 123.030 119.914 0.325 0.000 2.932 134 V HA 0.456 4.628 4.120 0.086 0.000 0.307 134 V C -1.716 174.629 176.094 0.419 0.000 1.147 134 V CA -0.441 62.066 62.300 0.345 0.000 0.951 134 V CB 2.491 34.388 31.823 0.122 0.000 1.031 134 V HN 0.880 nan 8.190 nan 0.000 0.426 135 Q N 3.845 123.911 119.800 0.442 0.000 2.325 135 Q HA 0.635 5.027 4.340 0.086 0.000 0.270 135 Q C -1.411 174.811 176.000 0.370 0.000 1.020 135 Q CA -0.638 55.412 55.803 0.412 0.000 0.785 135 Q CB 2.541 31.516 28.738 0.394 0.000 1.259 135 Q HN 0.644 nan 8.270 nan 0.000 0.452 136 V N 5.157 125.343 119.914 0.453 0.000 2.328 136 V HA 0.377 4.549 4.120 0.086 0.000 0.278 136 V C -0.277 175.955 176.094 0.232 0.000 1.021 136 V CA -0.379 62.096 62.300 0.290 0.000 0.838 136 V CB 0.832 32.763 31.823 0.179 0.000 0.999 136 V HN 0.656 nan 8.190 nan 0.000 0.447 137 I N 4.301 124.964 120.570 0.156 0.000 2.312 137 I HA 0.499 4.720 4.170 0.086 0.000 0.290 137 I C 0.265 176.430 176.117 0.081 0.000 1.008 137 I CA 0.313 61.692 61.300 0.132 0.000 1.226 137 I CB 1.567 39.633 38.000 0.110 0.000 1.371 137 I HN 0.573 nan 8.210 nan 0.000 0.468 138 S N 5.141 120.894 115.700 0.088 0.000 2.549 138 S HA 0.660 5.181 4.470 0.086 0.000 0.280 138 S C -1.014 173.624 174.600 0.064 0.000 1.109 138 S CA -0.685 57.541 58.200 0.043 0.000 0.905 138 S CB 1.534 64.731 63.200 -0.004 0.000 1.081 138 S HN 0.503 nan 8.310 nan 0.000 0.477 139 K N 1.982 122.399 120.400 0.029 0.000 2.604 139 K HA 0.520 4.891 4.320 0.086 0.000 0.247 139 K C -0.833 175.773 176.600 0.010 0.000 0.956 139 K CA -0.279 56.030 56.287 0.035 0.000 0.896 139 K CB 1.477 33.992 32.500 0.025 0.000 1.131 139 K HN 0.467 nan 8.250 nan 0.000 0.440 140 S N 3.037 118.749 115.700 0.020 0.000 2.617 140 S HA 0.310 4.831 4.470 0.086 0.000 0.283 140 S C 0.579 175.184 174.600 0.009 0.000 1.189 140 S CA -0.558 57.641 58.200 -0.003 0.000 1.036 140 S CB 0.733 63.927 63.200 -0.010 0.000 1.014 140 S HN 0.635 nan 8.310 nan 0.000 0.522 141 N N 2.326 121.025 118.700 -0.001 0.000 2.364 141 N HA -0.061 4.730 4.740 0.086 0.000 0.183 141 N C 0.251 175.769 175.510 0.012 0.000 1.022 141 N CA 0.914 53.967 53.050 0.005 0.000 0.883 141 N CB -0.222 38.265 38.487 -0.000 0.000 0.965 141 N HN 0.610 nan 8.380 nan 0.000 0.438 142 D N -0.287 120.120 120.400 0.011 0.000 2.340 142 D HA 0.067 4.759 4.640 0.086 0.000 0.220 142 D C -0.021 176.299 176.300 0.033 0.000 1.039 142 D CA 0.539 54.548 54.000 0.015 0.000 0.866 142 D CB 0.418 41.219 40.800 0.003 0.000 0.913 142 D HN 0.159 nan 8.370 nan 0.000 0.523 143 D N -0.752 119.680 120.400 0.054 0.000 2.692 143 D HA 0.124 4.816 4.640 0.086 0.000 0.303 143 D C -0.543 175.833 176.300 0.126 0.000 1.278 143 D CA -0.459 53.603 54.000 0.104 0.000 0.852 143 D CB 1.390 42.263 40.800 0.121 0.000 1.375 143 D HN -0.362 nan 8.370 nan 0.000 0.453 144 E N 0.215 120.528 120.200 0.189 0.000 2.351 144 E HA 0.147 4.549 4.350 0.086 0.000 0.255 144 E C -0.250 176.402 176.600 0.086 0.000 1.188 144 E CA -0.309 56.137 56.400 0.077 0.000 0.940 144 E CB 0.369 30.049 29.700 -0.033 0.000 1.094 144 E HN 0.331 nan 8.360 nan 0.000 0.474 145 Q N 0.546 120.318 119.800 -0.047 0.000 2.304 145 Q HA 0.185 4.577 4.340 0.086 0.000 0.260 145 Q C -1.405 174.505 176.000 -0.149 0.000 0.965 145 Q CA 0.101 55.895 55.803 -0.015 0.000 0.898 145 Q CB 0.327 29.052 28.738 -0.022 0.000 1.196 145 Q HN 0.341 nan 8.270 nan 0.000 0.402 146 Y N 2.487 122.820 120.300 0.055 0.000 2.570 146 Y HA 0.533 5.136 4.550 0.088 0.000 0.345 146 Y C -0.486 175.481 175.900 0.112 0.000 1.014 146 Y CA -0.915 57.235 58.100 0.083 0.000 1.063 146 Y CB 1.709 40.221 38.460 0.086 0.000 1.272 146 Y HN 0.479 nan 8.280 nan 0.000 0.477 147 I N 1.389 122.153 120.570 0.323 0.000 2.418 147 I HA 0.193 4.415 4.170 0.086 0.000 0.287 147 I C -1.379 174.957 176.117 0.365 0.000 1.008 147 I CA -0.505 60.967 61.300 0.287 0.000 1.104 147 I CB 1.284 39.408 38.000 0.207 0.000 1.264 147 I HN 0.555 nan 8.210 nan 0.000 0.438 148 W N 7.537 128.931 121.300 0.157 0.000 2.429 148 W HA 0.541 5.252 4.660 0.084 0.000 0.314 148 W C -0.540 176.095 176.519 0.193 0.000 1.062 148 W CA -0.297 57.139 57.345 0.153 0.000 1.211 148 W CB 1.150 30.626 29.460 0.026 0.000 1.305 148 W HN 0.456 nan 8.180 nan 0.000 0.476 149 E N 4.483 124.588 120.200 -0.159 0.000 2.272 149 E HA 0.523 4.924 4.350 0.086 0.000 0.269 149 E C -1.548 174.834 176.600 -0.363 0.000 0.877 149 E CA -0.656 55.670 56.400 -0.123 0.000 0.755 149 E CB 2.014 31.726 29.700 0.020 0.000 1.192 149 E HN 0.280 nan 8.360 nan 0.000 0.422 150 S N 2.548 118.165 115.700 -0.138 0.000 2.546 150 S HA 0.374 4.896 4.470 0.086 0.000 0.274 150 S C -1.053 173.704 174.600 0.262 0.000 1.121 150 S CA -0.747 57.499 58.200 0.076 0.000 0.887 150 S CB 0.850 64.196 63.200 0.244 0.000 1.094 150 S HN 0.636 nan 8.310 nan 0.000 0.474 151 N N 2.236 121.057 118.700 0.201 0.000 2.351 151 N HA 0.393 5.184 4.740 0.086 0.000 0.254 151 N C 0.525 176.039 175.510 0.006 0.000 1.241 151 N CA 0.220 53.365 53.050 0.158 0.000 0.883 151 N CB 0.350 38.872 38.487 0.059 0.000 1.202 151 N HN 1.284 nan 8.380 nan 0.000 0.512 152 A N -1.878 120.853 122.820 -0.149 0.000 3.396 152 A HA -0.098 4.273 4.320 0.086 0.000 0.267 152 A C 0.980 178.392 177.584 -0.286 0.000 1.139 152 A CA 1.037 52.721 52.037 -0.587 0.000 1.115 152 A CB -2.187 16.304 19.000 -0.848 0.000 1.133 152 A HN 0.795 nan 8.150 nan 0.000 0.920 153 G N -1.914 106.841 108.800 -0.075 0.000 2.588 153 G HA2 0.524 4.536 3.960 0.086 0.000 0.281 153 G HA3 0.524 4.536 3.960 0.086 0.000 0.281 153 G C 1.189 176.147 174.900 0.096 0.000 1.236 153 G CA 0.068 45.164 45.100 -0.005 0.000 0.969 153 G HN 1.402 nan 8.290 nan 0.000 0.504 154 G N -1.117 107.754 108.800 0.119 0.000 2.679 154 G HA2 0.251 4.263 3.960 0.086 0.000 0.212 154 G HA3 0.251 4.263 3.960 0.086 0.000 0.212 154 G C 0.644 175.785 174.900 0.402 0.000 1.137 154 G CA 0.932 46.169 45.100 0.228 0.000 0.787 154 G HN 0.568 nan 8.290 nan 0.000 0.534 155 S N -0.914 114.978 115.700 0.320 0.000 2.568 155 S HA 0.745 5.266 4.470 0.086 0.000 0.293 155 S C -1.011 173.678 174.600 0.147 0.000 1.089 155 S CA -0.734 57.546 58.200 0.134 0.000 0.945 155 S CB 1.833 65.016 63.200 -0.028 0.000 1.077 155 S HN 0.379 nan 8.310 nan 0.000 0.485 156 F N -0.647 119.194 119.950 -0.183 0.000 2.620 156 F HA 0.893 5.471 4.527 0.085 0.000 0.320 156 F C -0.228 175.448 175.800 -0.208 0.000 1.069 156 F CA -0.906 56.885 58.000 -0.349 0.000 0.953 156 F CB 0.967 39.444 39.000 -0.871 0.000 1.322 156 F HN 0.549 nan 8.300 nan 0.000 0.479 157 T N -0.547 114.003 114.554 -0.006 0.000 2.908 157 T HA 0.818 5.219 4.350 0.086 0.000 0.290 157 T C -1.402 173.423 174.700 0.208 0.000 1.034 157 T CA -0.828 61.316 62.100 0.074 0.000 1.010 157 T CB 1.663 70.546 68.868 0.024 0.000 1.068 157 T HN 0.746 nan 8.240 nan 0.000 0.481 158 V N 2.026 122.133 119.914 0.323 0.000 2.577 158 V HA 0.663 4.834 4.120 0.086 0.000 0.303 158 V C -0.405 175.892 176.094 0.339 0.000 1.042 158 V CA -0.611 61.908 62.300 0.364 0.000 0.872 158 V CB 2.002 34.049 31.823 0.372 0.000 0.998 158 V HN 1.215 nan 8.190 nan 0.000 0.423 159 T N 5.061 119.821 114.554 0.343 0.000 2.886 159 T HA 0.493 4.895 4.350 0.086 0.000 0.292 159 T C -0.649 174.186 174.700 0.225 0.000 1.012 159 T CA -0.511 61.747 62.100 0.264 0.000 0.982 159 T CB 1.830 70.788 68.868 0.150 0.000 1.018 159 T HN 0.478 nan 8.240 nan 0.000 0.451 160 L N 3.144 124.403 121.223 0.060 0.000 2.499 160 L HA 0.219 4.611 4.340 0.086 0.000 0.273 160 L C 0.188 176.943 176.870 -0.192 0.000 1.195 160 L CA 0.129 54.744 54.840 -0.375 0.000 0.882 160 L CB 0.135 42.035 42.059 -0.265 0.000 1.133 160 L HN 0.551 nan 8.230 nan 0.000 0.483 161 D N 4.758 125.017 120.400 -0.235 0.000 2.338 161 D HA 0.090 4.782 4.640 0.086 0.000 0.255 161 D C -0.101 176.159 176.300 -0.068 0.000 1.237 161 D CA 0.297 54.246 54.000 -0.085 0.000 0.883 161 D CB 0.506 41.279 40.800 -0.045 0.000 1.087 161 D HN 0.697 nan 8.370 nan 0.000 0.485 162 E N 2.295 122.477 120.200 -0.030 0.000 2.812 162 E HA 0.072 4.474 4.350 0.086 0.000 0.211 162 E C 0.917 177.518 176.600 0.002 0.000 0.986 162 E CA 0.007 56.396 56.400 -0.019 0.000 1.119 162 E CB 0.989 30.677 29.700 -0.020 0.000 1.046 162 E HN 0.390 nan 8.360 nan 0.000 0.474 163 V N -3.496 116.427 119.914 0.014 0.000 3.426 163 V HA 0.310 4.482 4.120 0.086 0.000 0.271 163 V C 0.337 176.452 176.094 0.035 0.000 1.530 163 V CA -0.390 61.926 62.300 0.028 0.000 1.021 163 V CB 0.317 32.164 31.823 0.039 0.000 0.824 163 V HN -0.006 nan 8.190 nan 0.000 0.432 164 N N 2.308 121.029 118.700 0.036 0.000 2.483 164 N HA 0.332 5.123 4.740 0.086 0.000 0.285 164 N C -0.382 175.147 175.510 0.031 0.000 1.210 164 N CA -0.323 52.751 53.050 0.041 0.000 0.931 164 N CB 1.389 39.909 38.487 0.055 0.000 1.220 164 N HN 0.714 nan 8.380 nan 0.000 0.542 165 E N 0.613 120.832 120.200 0.033 0.000 2.437 165 E HA 0.035 4.436 4.350 0.086 0.000 0.263 165 E C -0.459 176.159 176.600 0.029 0.000 1.030 165 E CA -0.209 56.208 56.400 0.028 0.000 0.934 165 E CB 0.639 30.357 29.700 0.030 0.000 0.943 165 E HN 0.142 nan 8.360 nan 0.000 0.444 166 R N 2.549 123.063 120.500 0.024 0.000 2.442 166 R HA 0.285 4.676 4.340 0.086 0.000 0.291 166 R C -0.109 176.211 176.300 0.034 0.000 1.069 166 R CA -0.259 55.855 56.100 0.023 0.000 1.022 166 R CB 0.026 30.337 30.300 0.018 0.000 0.976 166 R HN 0.573 nan 8.270 nan 0.000 0.443 167 I N 1.607 122.197 120.570 0.035 0.000 2.336 167 I HA 0.139 4.361 4.170 0.086 0.000 0.292 167 I C 1.690 177.829 176.117 0.036 0.000 0.991 167 I CA -0.239 61.088 61.300 0.044 0.000 1.227 167 I CB 1.829 39.850 38.000 0.035 0.000 1.366 167 I HN 0.697 nan 8.210 nan 0.000 0.466 168 G N 6.012 114.841 108.800 0.048 0.000 2.446 168 G HA2 -0.146 3.866 3.960 0.086 0.000 0.217 168 G HA3 -0.146 3.866 3.960 0.086 0.000 0.217 168 G C 0.768 175.679 174.900 0.018 0.000 1.168 168 G CA 0.617 45.739 45.100 0.037 0.000 0.771 168 G HN 0.619 nan 8.290 nan 0.000 0.551 169 R N -1.996 118.506 120.500 0.004 0.000 2.644 169 R HA 0.503 4.895 4.340 0.086 0.000 0.257 169 R C -0.440 175.822 176.300 -0.063 0.000 1.082 169 R CA 0.265 56.350 56.100 -0.025 0.000 0.927 169 R CB 0.659 30.940 30.300 -0.032 0.000 1.258 169 R HN 0.898 nan 8.270 nan 0.000 0.459 170 G N 0.854 109.610 108.800 -0.072 0.000 2.293 170 G HA2 0.069 4.081 3.960 0.086 0.000 0.282 170 G HA3 0.069 4.081 3.960 0.086 0.000 0.282 170 G C -1.536 173.316 174.900 -0.079 0.000 1.299 170 G CA -0.367 44.665 45.100 -0.114 0.000 1.018 170 G HN 0.605 nan 8.290 nan 0.000 0.478 171 T N 0.110 114.609 114.554 -0.091 0.000 2.933 171 T HA 0.662 5.064 4.350 0.086 0.000 0.305 171 T C -0.595 174.087 174.700 -0.031 0.000 1.092 171 T CA -0.360 61.706 62.100 -0.056 0.000 1.008 171 T CB 1.668 70.484 68.868 -0.086 0.000 1.102 171 T HN 0.662 nan 8.240 nan 0.000 0.469 172 I N 2.745 123.321 120.570 0.010 0.000 2.436 172 I HA 0.389 4.611 4.170 0.086 0.000 0.289 172 I C -1.183 174.965 176.117 0.052 0.000 1.010 172 I CA -0.922 60.396 61.300 0.030 0.000 1.098 172 I CB 1.719 39.747 38.000 0.046 0.000 1.266 172 I HN 0.292 nan 8.210 nan 0.000 0.434 173 L N 6.893 128.143 121.223 0.045 0.000 2.262 173 L HA 0.393 4.785 4.340 0.086 0.000 0.288 173 L C 0.217 177.107 176.870 0.034 0.000 1.035 173 L CA -0.043 54.838 54.840 0.069 0.000 0.820 173 L CB 0.854 42.947 42.059 0.058 0.000 1.204 173 L HN 0.461 nan 8.230 nan 0.000 0.424 174 R N 4.998 125.527 120.500 0.048 0.000 2.204 174 R HA 0.491 4.882 4.340 0.086 0.000 0.341 174 R C -1.254 174.984 176.300 -0.103 0.000 1.035 174 R CA -0.490 55.576 56.100 -0.058 0.000 0.887 174 R CB 0.337 30.611 30.300 -0.043 0.000 1.114 174 R HN 0.568 nan 8.270 nan 0.000 0.473 175 L N 5.565 126.686 121.223 -0.170 0.000 2.276 175 L HA 0.377 4.768 4.340 0.086 0.000 0.286 175 L C -0.614 176.103 176.870 -0.254 0.000 1.061 175 L CA -0.623 54.131 54.840 -0.143 0.000 0.807 175 L CB 0.888 42.855 42.059 -0.154 0.000 1.177 175 L HN 0.541 nan 8.230 nan 0.000 0.429 176 F N 3.934 123.872 119.950 -0.020 0.000 2.334 176 F HA 0.339 4.916 4.527 0.085 0.000 0.365 176 F C 0.481 176.274 175.800 -0.012 0.000 1.124 176 F CA -0.452 57.551 58.000 0.005 0.000 1.166 176 F CB 0.393 39.412 39.000 0.031 0.000 1.355 176 F HN 0.268 nan 8.300 nan 0.000 0.532 177 L N 3.669 124.928 121.223 0.060 0.000 2.483 177 L HA 0.093 4.485 4.340 0.086 0.000 0.276 177 L C 0.660 177.574 176.870 0.073 0.000 1.213 177 L CA -0.216 54.644 54.840 0.034 0.000 0.843 177 L CB 0.284 42.362 42.059 0.031 0.000 1.107 177 L HN 0.499 nan 8.230 nan 0.000 0.487 178 K N 1.516 121.950 120.400 0.055 0.000 2.319 178 K HA -0.000 4.371 4.320 0.086 0.000 0.265 178 K C 0.541 177.177 176.600 0.059 0.000 1.000 178 K CA -0.618 55.707 56.287 0.063 0.000 0.943 178 K CB 0.640 33.173 32.500 0.056 0.000 0.950 178 K HN 0.486 nan 8.250 nan 0.000 0.485 179 D N 1.652 122.084 120.400 0.053 0.000 2.221 179 D HA -0.168 4.523 4.640 0.086 0.000 0.204 179 D C 0.974 177.295 176.300 0.036 0.000 0.982 179 D CA 1.401 55.427 54.000 0.043 0.000 0.857 179 D CB 0.037 40.859 40.800 0.037 0.000 0.934 179 D HN 0.616 nan 8.370 nan 0.000 0.475 180 D N -0.429 119.994 120.400 0.038 0.000 2.340 180 D HA -0.059 4.633 4.640 0.086 0.000 0.217 180 D C 0.693 177.015 176.300 0.038 0.000 1.081 180 D CA 0.123 54.141 54.000 0.031 0.000 0.842 180 D CB 0.163 40.982 40.800 0.031 0.000 0.934 180 D HN 0.031 nan 8.370 nan 0.000 0.511 181 Q N 0.456 120.292 119.800 0.060 0.000 2.157 181 Q HA 0.274 4.666 4.340 0.086 0.000 0.229 181 Q C 1.685 177.741 176.000 0.093 0.000 0.827 181 Q CA -0.149 55.721 55.803 0.111 0.000 1.055 181 Q CB 0.963 29.812 28.738 0.186 0.000 1.157 181 Q HN 0.366 nan 8.270 nan 0.000 0.482 182 L N 0.794 122.033 121.223 0.027 0.000 2.622 182 L HA -0.118 4.274 4.340 0.086 0.000 0.233 182 L C 2.134 178.982 176.870 -0.038 0.000 1.156 182 L CA 0.854 55.705 54.840 0.018 0.000 0.866 182 L CB -0.298 41.768 42.059 0.013 0.000 0.980 182 L HN 0.339 nan 8.230 nan 0.000 0.448 183 E N -0.141 119.965 120.200 -0.158 0.000 2.265 183 E HA -0.242 4.160 4.350 0.086 0.000 0.196 183 E C 1.226 177.662 176.600 -0.273 0.000 0.996 183 E CA 1.143 57.389 56.400 -0.257 0.000 0.832 183 E CB -0.336 29.128 29.700 -0.394 0.000 0.756 183 E HN 0.475 nan 8.360 nan 0.000 0.491 184 Y N 0.781 121.120 120.300 0.066 0.000 2.553 184 Y HA 0.150 4.753 4.550 0.088 0.000 0.303 184 Y C 1.545 177.488 175.900 0.072 0.000 1.194 184 Y CA 0.354 58.516 58.100 0.104 0.000 1.305 184 Y CB 0.040 38.602 38.460 0.171 0.000 1.045 184 Y HN 0.068 nan 8.280 nan 0.000 0.514 185 L N -0.839 120.450 121.223 0.109 0.000 2.590 185 L HA 0.135 4.526 4.340 0.086 0.000 0.227 185 L C 0.292 177.189 176.870 0.045 0.000 1.099 185 L CA 0.189 55.073 54.840 0.073 0.000 0.872 185 L CB 0.177 42.262 42.059 0.043 0.000 1.088 185 L HN 0.025 nan 8.230 nan 0.000 0.479 186 E N 0.808 121.024 120.200 0.027 0.000 2.259 186 E HA -0.024 4.378 4.350 0.086 0.000 0.281 186 E C 0.628 177.242 176.600 0.024 0.000 1.027 186 E CA -0.127 56.279 56.400 0.011 0.000 0.838 186 E CB 1.445 31.135 29.700 -0.017 0.000 1.066 186 E HN 0.104 nan 8.360 nan 0.000 0.401 187 E N 3.790 124.002 120.200 0.019 0.000 2.070 187 E HA -0.338 4.064 4.350 0.086 0.000 0.197 187 E C 2.112 178.723 176.600 0.018 0.000 1.004 187 E CA 2.113 58.525 56.400 0.021 0.000 0.805 187 E CB 0.058 29.765 29.700 0.012 0.000 0.744 187 E HN 0.463 nan 8.360 nan 0.000 0.451 188 K N 1.170 121.575 120.400 0.008 0.000 2.032 188 K HA -0.169 4.203 4.320 0.086 0.000 0.209 188 K C 2.066 178.672 176.600 0.010 0.000 1.048 188 K CA 1.745 58.035 56.287 0.004 0.000 0.927 188 K CB -0.817 31.681 32.500 -0.004 0.000 0.712 188 K HN 0.103 nan 8.250 nan 0.000 0.441 189 R N 0.681 121.185 120.500 0.007 0.000 2.073 189 R HA 0.080 4.472 4.340 0.086 0.000 0.234 189 R C 2.186 178.528 176.300 0.071 0.000 1.134 189 R CA 1.792 57.899 56.100 0.013 0.000 0.952 189 R CB -0.738 29.533 30.300 -0.048 0.000 0.850 189 R HN 0.565 nan 8.270 nan 0.000 0.433 190 I N 0.573 121.196 120.570 0.088 0.000 2.208 190 I HA -0.305 3.916 4.170 0.086 0.000 0.245 190 I C 2.229 178.383 176.117 0.062 0.000 1.097 190 I CA 1.590 62.956 61.300 0.111 0.000 1.363 190 I CB -0.315 37.744 38.000 0.098 0.000 1.051 190 I HN 0.197 nan 8.210 nan 0.000 0.413 191 K N 0.875 121.298 120.400 0.038 0.000 2.026 191 K HA -0.237 4.134 4.320 0.086 0.000 0.208 191 K C 2.022 178.629 176.600 0.011 0.000 1.048 191 K CA 2.074 58.372 56.287 0.018 0.000 0.929 191 K CB -0.223 32.282 32.500 0.008 0.000 0.713 191 K HN 0.535 nan 8.250 nan 0.000 0.439 192 E N 0.640 120.850 120.200 0.017 0.000 2.106 192 E HA -0.136 4.265 4.350 0.086 0.000 0.192 192 E C 1.899 178.510 176.600 0.018 0.000 0.984 192 E CA 1.162 57.567 56.400 0.009 0.000 0.806 192 E CB -0.369 29.337 29.700 0.011 0.000 0.750 192 E HN -0.050 nan 8.360 nan 0.000 0.458 193 V N 1.599 121.548 119.914 0.059 0.000 2.295 193 V HA -0.245 3.927 4.120 0.086 0.000 0.246 193 V C 2.445 178.571 176.094 0.053 0.000 1.049 193 V CA 1.741 64.097 62.300 0.092 0.000 1.024 193 V CB -0.465 31.437 31.823 0.131 0.000 0.648 193 V HN 0.307 nan 8.190 nan 0.000 0.447 194 I N -0.239 120.341 120.570 0.017 0.000 2.142 194 I HA -0.274 3.947 4.170 0.086 0.000 0.240 194 I C 2.489 178.592 176.117 -0.022 0.000 1.078 194 I CA 1.730 63.027 61.300 -0.005 0.000 1.343 194 I CB -0.486 37.509 38.000 -0.008 0.000 1.046 194 I HN 0.255 nan 8.210 nan 0.000 0.405 195 K N 0.191 120.569 120.400 -0.036 0.000 2.360 195 K HA -0.194 4.177 4.320 0.086 0.000 0.201 195 K C 2.181 178.717 176.600 -0.106 0.000 1.046 195 K CA 0.926 57.173 56.287 -0.067 0.000 0.945 195 K CB -0.154 32.311 32.500 -0.059 0.000 0.750 195 K HN 0.275 nan 8.250 nan 0.000 0.464 196 R N 0.144 120.565 120.500 -0.132 0.000 2.066 196 R HA -0.037 4.355 4.340 0.086 0.000 0.224 196 R C 1.404 177.461 176.300 -0.406 0.000 1.122 196 R CA 1.055 56.980 56.100 -0.291 0.000 0.974 196 R CB 0.215 30.288 30.300 -0.378 0.000 0.871 196 R HN 0.277 nan 8.270 nan 0.000 0.435 197 H N -1.346 117.712 119.070 -0.021 0.000 2.594 197 H HA 0.332 4.941 4.556 0.088 0.000 0.279 197 H C -0.378 174.942 175.328 -0.012 0.000 1.042 197 H CA 0.060 56.102 56.048 -0.010 0.000 1.177 197 H CB 1.075 30.830 29.762 -0.013 0.000 1.524 197 H HN 0.010 nan 8.280 nan 0.000 0.537 198 S N 0.903 116.624 115.700 0.034 0.000 2.383 198 S HA 0.070 4.591 4.470 0.086 0.000 0.196 198 S C 0.930 175.487 174.600 -0.072 0.000 1.364 198 S CA -0.571 57.636 58.200 0.012 0.000 1.212 198 S CB 1.776 64.986 63.200 0.016 0.000 1.171 198 S HN 0.510 nan 8.310 nan 0.000 0.456 199 E N 1.502 121.606 120.200 -0.160 0.000 2.340 199 E HA 0.142 4.544 4.350 0.086 0.000 0.198 199 E C -0.482 175.793 176.600 -0.542 0.000 0.961 199 E CA 0.356 56.512 56.400 -0.405 0.000 0.905 199 E CB 0.210 29.529 29.700 -0.635 0.000 0.884 199 E HN 0.531 nan 8.360 nan 0.000 0.491 200 F N 1.735 121.680 119.950 -0.009 0.000 2.975 200 F HA 0.295 4.874 4.527 0.085 0.000 0.311 200 F C -0.531 175.256 175.800 -0.022 0.000 1.239 200 F CA -0.487 57.502 58.000 -0.018 0.000 1.282 200 F CB 1.098 40.088 39.000 -0.017 0.000 1.071 200 F HN -0.207 nan 8.300 nan 0.000 0.516 201 V N 1.124 121.078 119.914 0.067 0.000 2.383 201 V HA 0.380 4.551 4.120 0.086 0.000 0.275 201 V C 1.084 177.165 176.094 -0.021 0.000 1.036 201 V CA -0.268 62.064 62.300 0.054 0.000 0.889 201 V CB 1.180 33.043 31.823 0.066 0.000 0.985 201 V HN 0.516 nan 8.190 nan 0.000 0.459 202 A N 4.387 127.116 122.820 -0.152 0.000 2.119 202 A HA 0.064 4.436 4.320 0.086 0.000 0.217 202 A C 0.540 177.834 177.584 -0.483 0.000 1.153 202 A CA 0.965 52.780 52.037 -0.369 0.000 0.692 202 A CB -0.218 18.441 19.000 -0.569 0.000 0.799 202 A HN 0.705 nan 8.150 nan 0.000 0.458 203 Y N -0.066 120.253 120.300 0.031 0.000 2.457 203 Y HA 0.467 5.068 4.550 0.085 0.000 0.333 203 Y C -2.106 173.821 175.900 0.045 0.000 1.119 203 Y CA -3.189 54.934 58.100 0.037 0.000 1.143 203 Y CB 0.581 39.056 38.460 0.026 0.000 1.230 203 Y HN 0.011 nan 8.280 nan 0.000 0.469 204 P HA 0.163 nan 4.420 nan 0.000 0.271 204 P C -0.669 176.726 177.300 0.158 0.000 1.216 204 P CA 0.325 63.511 63.100 0.144 0.000 0.771 204 P CB 0.976 32.754 31.700 0.130 0.000 0.864 205 I N 3.498 124.128 120.570 0.102 0.000 2.330 205 I HA 0.181 4.403 4.170 0.086 0.000 0.286 205 I C 0.631 176.788 176.117 0.067 0.000 1.025 205 I CA -0.428 60.926 61.300 0.090 0.000 1.197 205 I CB 0.681 38.714 38.000 0.056 0.000 1.358 205 I HN 0.190 nan 8.210 nan 0.000 0.467 206 Q N 5.743 125.591 119.800 0.081 0.000 2.257 206 Q HA 0.505 4.897 4.340 0.086 0.000 0.255 206 Q C -0.945 175.075 176.000 0.033 0.000 0.920 206 Q CA -0.825 55.002 55.803 0.039 0.000 0.927 206 Q CB 2.645 31.388 28.738 0.008 0.000 1.229 206 Q HN 0.420 nan 8.270 nan 0.000 0.433 207 L N 3.233 124.466 121.223 0.017 0.000 2.287 207 L HA 0.371 4.763 4.340 0.086 0.000 0.287 207 L C -1.175 175.698 176.870 0.006 0.000 1.022 207 L CA -0.598 54.252 54.840 0.017 0.000 0.814 207 L CB 1.698 43.767 42.059 0.017 0.000 1.217 207 L HN 0.419 nan 8.230 nan 0.000 0.420 208 V N 6.451 126.369 119.914 0.007 0.000 2.368 208 V HA 0.381 4.553 4.120 0.086 0.000 0.266 208 V C -0.100 175.996 176.094 0.003 0.000 1.045 208 V CA -0.480 61.819 62.300 -0.002 0.000 0.899 208 V CB 1.187 33.008 31.823 -0.004 0.000 1.006 208 V HN 0.540 nan 8.190 nan 0.000 0.470 209 V N 4.110 124.024 119.914 -0.001 0.000 2.459 209 V HA 0.429 4.601 4.120 0.086 0.000 0.295 209 V C 0.349 176.442 176.094 -0.001 0.000 1.029 209 V CA -0.404 61.897 62.300 0.001 0.000 0.874 209 V CB 2.095 33.918 31.823 0.001 0.000 0.985 209 V HN 0.848 nan 8.190 nan 0.000 0.438 210 T N 4.707 119.262 114.554 0.001 0.000 2.801 210 T HA 0.624 5.025 4.350 0.086 0.000 0.306 210 T C 0.155 174.855 174.700 0.000 0.000 1.020 210 T CA -0.417 61.683 62.100 -0.000 0.000 0.948 210 T CB 0.790 69.659 68.868 0.001 0.000 0.962 210 T HN 0.883 nan 8.240 nan 0.000 0.465 211 K N 2.293 122.692 120.400 -0.001 0.000 2.259 211 K HA 0.573 4.945 4.320 0.086 0.000 0.252 211 K C -0.315 176.284 176.600 -0.001 0.000 0.936 211 K CA -0.984 55.303 56.287 -0.001 0.000 0.810 211 K CB 1.097 33.596 32.500 -0.002 0.000 1.143 211 K HN 0.764 nan 8.250 nan 0.000 0.427 212 E N 1.424 121.623 120.200 -0.001 0.000 2.290 212 E HA 0.285 4.687 4.350 0.086 0.000 0.277 212 E C -0.648 175.951 176.600 -0.001 0.000 1.035 212 E CA -0.480 55.919 56.400 -0.001 0.000 0.873 212 E CB 0.985 30.685 29.700 0.000 0.000 1.029 212 E HN 0.384 nan 8.360 nan 0.000 0.419 213 V N 4.020 123.934 119.914 -0.002 0.000 2.485 213 V HA 0.070 4.242 4.120 0.086 0.000 0.287 213 V C 1.081 177.174 176.094 -0.002 0.000 1.022 213 V CA 0.738 63.037 62.300 -0.002 0.000 1.067 213 V CB 0.048 31.869 31.823 -0.002 0.000 0.967 213 V HN 0.890 nan 8.190 nan 0.000 0.479 214 E N 0.000 120.199 120.200 -0.002 0.000 2.725 214 E HA 0.000 4.402 4.350 0.086 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