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 1ah6_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 0.000 177.609 177.584 0.042 0.000 1.274 2 A CA 0.000 52.051 52.037 0.024 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 S N 1.967 117.686 115.700 0.032 0.000 2.510 3 S HA 0.476 4.996 4.470 0.084 0.000 0.279 3 S C -0.077 174.523 174.600 -0.000 0.000 1.284 3 S CA 0.015 58.244 58.200 0.049 0.000 1.059 3 S CB 0.894 64.114 63.200 0.033 0.000 0.901 3 S HN 0.706 nan 8.310 nan 0.000 0.491 4 E N 2.108 122.326 120.200 0.030 0.000 2.249 4 E HA 0.385 4.785 4.350 0.084 0.000 0.280 4 E C -0.610 175.802 176.600 -0.314 0.000 1.016 4 E CA -0.375 55.932 56.400 -0.155 0.000 0.830 4 E CB 1.076 30.746 29.700 -0.049 0.000 1.081 4 E HN 0.741 nan 8.360 nan 0.000 0.395 5 T N 3.579 117.777 114.554 -0.593 0.000 2.823 5 T HA 0.527 4.927 4.350 0.084 0.000 0.279 5 T C -1.055 173.045 174.700 -1.000 0.000 0.998 5 T CA -0.425 61.337 62.100 -0.565 0.000 0.994 5 T CB 0.328 68.992 68.868 -0.340 0.000 0.960 5 T HN 0.235 nan 8.240 nan 0.000 0.448 6 F N 0.516 120.046 119.950 -0.700 0.000 2.603 6 F HA 0.458 5.036 4.527 0.085 0.000 0.317 6 F C 0.513 175.830 175.800 -0.805 0.000 1.066 6 F CA -1.210 56.302 58.000 -0.813 0.000 0.941 6 F CB 1.542 39.828 39.000 -1.190 0.000 1.291 6 F HN 0.383 nan 8.300 nan 0.000 0.472 7 E N 1.072 121.129 120.200 -0.237 0.000 2.216 7 E HA 0.314 4.714 4.350 0.084 0.000 0.279 7 E C -1.216 175.434 176.600 0.084 0.000 0.997 7 E CA -0.643 55.714 56.400 -0.073 0.000 0.817 7 E CB 1.547 31.252 29.700 0.009 0.000 1.096 7 E HN 0.288 nan 8.360 nan 0.000 0.393 8 F N 1.585 121.683 119.950 0.247 0.000 2.410 8 F HA 0.001 4.575 4.527 0.078 0.000 0.334 8 F C 1.330 177.253 175.800 0.206 0.000 1.134 8 F CA 0.120 58.340 58.000 0.367 0.000 1.227 8 F CB 0.620 39.810 39.000 0.317 0.000 1.194 8 F HN 0.218 nan 8.300 nan 0.000 0.571 9 Q N 1.900 121.952 119.800 0.420 0.000 2.361 9 Q HA 0.113 4.503 4.340 0.084 0.000 0.276 9 Q C 0.983 177.096 176.000 0.188 0.000 1.022 9 Q CA 0.303 56.246 55.803 0.234 0.000 0.898 9 Q CB 1.384 30.233 28.738 0.186 0.000 1.246 9 Q HN 0.934 nan 8.270 nan 0.000 0.410 10 A N 4.656 127.546 122.820 0.118 0.000 1.915 10 A HA -0.286 4.084 4.320 0.084 0.000 0.220 10 A C 1.650 179.250 177.584 0.026 0.000 1.198 10 A CA 2.258 54.337 52.037 0.070 0.000 0.647 10 A CB -0.389 18.637 19.000 0.044 0.000 0.825 10 A HN 0.859 nan 8.150 nan 0.000 0.456 11 E N -0.175 120.035 120.200 0.017 0.000 2.110 11 E HA -0.110 4.291 4.350 0.084 0.000 0.193 11 E C 1.804 178.357 176.600 -0.080 0.000 0.988 11 E CA 1.117 57.502 56.400 -0.025 0.000 0.804 11 E CB -0.350 29.343 29.700 -0.011 0.000 0.745 11 E HN 0.744 nan 8.360 nan 0.000 0.458 12 I N 0.331 120.857 120.570 -0.074 0.000 2.252 12 I HA -0.261 3.959 4.170 0.084 0.000 0.245 12 I C 1.998 177.921 176.117 -0.322 0.000 1.102 12 I CA 1.282 62.439 61.300 -0.239 0.000 1.385 12 I CB -0.493 37.457 38.000 -0.085 0.000 1.064 12 I HN 0.111 nan 8.210 nan 0.000 0.414 13 T N 0.274 114.713 114.554 -0.192 0.000 2.720 13 T HA -0.238 4.163 4.350 0.084 0.000 0.268 13 T C 1.884 176.467 174.700 -0.196 0.000 1.037 13 T CA 1.440 63.406 62.100 -0.223 0.000 1.144 13 T CB -0.262 68.578 68.868 -0.047 0.000 0.864 13 T HN 0.404 nan 8.240 nan 0.000 0.444 14 Q N 0.117 119.837 119.800 -0.133 0.000 2.020 14 Q HA -0.057 4.334 4.340 0.084 0.000 0.202 14 Q C 2.354 178.270 176.000 -0.140 0.000 0.982 14 Q CA 1.125 56.858 55.803 -0.115 0.000 0.838 14 Q CB -0.397 28.290 28.738 -0.085 0.000 0.899 14 Q HN 0.287 nan 8.270 nan 0.000 0.423 15 L N 0.489 121.616 121.223 -0.160 0.000 2.013 15 L HA -0.219 4.171 4.340 0.084 0.000 0.212 15 L C 2.093 178.882 176.870 -0.134 0.000 1.073 15 L CA 1.862 56.620 54.840 -0.136 0.000 0.753 15 L CB -0.423 41.535 42.059 -0.168 0.000 0.890 15 L HN 0.292 nan 8.230 nan 0.000 0.432 16 M N -1.651 117.805 119.600 -0.240 0.000 2.086 16 M HA -0.214 4.317 4.480 0.084 0.000 0.261 16 M C 2.504 178.644 176.300 -0.267 0.000 1.067 16 M CA 2.002 57.124 55.300 -0.296 0.000 1.116 16 M CB -0.573 31.677 32.600 -0.583 0.000 1.348 16 M HN 0.473 nan 8.290 nan 0.000 0.407 17 S N 1.060 116.623 115.700 -0.229 0.000 2.370 17 S HA -0.159 4.362 4.470 0.084 0.000 0.226 17 S C 1.804 176.344 174.600 -0.100 0.000 1.033 17 S CA 1.573 59.678 58.200 -0.159 0.000 1.011 17 S CB -0.332 62.792 63.200 -0.127 0.000 0.852 17 S HN 0.439 nan 8.310 nan 0.000 0.457 18 L N 1.066 122.235 121.223 -0.090 0.000 2.109 18 L HA 0.139 4.529 4.340 0.084 0.000 0.207 18 L C 1.986 178.840 176.870 -0.028 0.000 1.086 18 L CA 1.607 56.408 54.840 -0.065 0.000 0.760 18 L CB -0.905 41.100 42.059 -0.089 0.000 0.910 18 L HN 0.275 nan 8.230 nan 0.000 0.437 19 I N 0.085 120.655 120.570 -0.000 0.000 2.202 19 I HA -0.218 4.002 4.170 0.084 0.000 0.242 19 I C 2.677 178.847 176.117 0.088 0.000 1.091 19 I CA 1.485 62.827 61.300 0.071 0.000 1.368 19 I CB -0.750 37.347 38.000 0.162 0.000 1.058 19 I HN 0.360 nan 8.210 nan 0.000 0.410 20 I N 0.866 121.475 120.570 0.064 0.000 2.756 20 I HA -0.247 3.973 4.170 0.084 0.000 0.262 20 I C 1.606 177.751 176.117 0.046 0.000 1.225 20 I CA 1.117 62.467 61.300 0.083 0.000 1.472 20 I CB -0.086 37.919 38.000 0.009 0.000 1.094 20 I HN 0.276 nan 8.210 nan 0.000 0.454 21 N N -0.186 118.526 118.700 0.020 0.000 2.220 21 N HA 0.026 4.816 4.740 0.084 0.000 0.195 21 N C 0.641 176.169 175.510 0.030 0.000 1.123 21 N CA 0.137 53.196 53.050 0.016 0.000 0.874 21 N CB 0.334 38.815 38.487 -0.010 0.000 0.995 21 N HN 0.171 nan 8.380 nan 0.000 0.498 22 T N 0.652 115.232 114.554 0.044 0.000 2.926 22 T HA 0.115 4.515 4.350 0.084 0.000 0.307 22 T C 1.602 176.361 174.700 0.099 0.000 1.059 22 T CA -0.219 61.919 62.100 0.063 0.000 1.122 22 T CB 1.001 69.909 68.868 0.067 0.000 0.972 22 T HN 0.008 nan 8.240 nan 0.000 0.545 23 V N 3.680 123.654 119.914 0.100 0.000 3.649 23 V HA 0.289 4.460 4.120 0.084 0.000 0.275 23 V C 0.891 177.067 176.094 0.138 0.000 1.281 23 V CA -0.371 61.988 62.300 0.097 0.000 1.143 23 V CB -1.788 30.072 31.823 0.062 0.000 0.892 23 V HN 0.857 nan 8.190 nan 0.000 0.441 24 Y N 2.884 123.207 120.300 0.039 0.000 3.167 24 Y HA -0.104 4.501 4.550 0.091 0.000 0.354 24 Y C 1.687 177.625 175.900 0.063 0.000 1.253 24 Y CA 0.907 59.038 58.100 0.052 0.000 1.580 24 Y CB 0.741 39.239 38.460 0.064 0.000 1.164 24 Y HN 0.457 nan 8.280 nan 0.000 0.617 25 S N 1.789 117.198 115.700 -0.485 0.000 2.540 25 S HA 0.088 4.609 4.470 0.084 0.000 0.218 25 S C 0.416 174.772 174.600 -0.408 0.000 0.977 25 S CA 0.144 58.147 58.200 -0.329 0.000 0.918 25 S CB -0.104 62.981 63.200 -0.192 0.000 0.806 25 S HN 0.684 nan 8.310 nan 0.000 0.496 26 N N 1.408 119.574 118.700 -0.889 0.000 2.598 26 N HA 0.361 5.151 4.740 0.084 0.000 0.309 26 N C 0.530 176.103 175.510 0.105 0.000 1.645 26 N CA -0.277 52.557 53.050 -0.359 0.000 0.936 26 N CB 0.184 38.476 38.487 -0.325 0.000 1.323 26 N HN 0.277 nan 8.380 nan 0.000 0.497 27 K N -0.067 120.439 120.400 0.177 0.000 2.360 27 K HA -0.159 4.212 4.320 0.084 0.000 0.201 27 K C 1.359 178.139 176.600 0.300 0.000 1.046 27 K CA 1.097 57.573 56.287 0.315 0.000 0.945 27 K CB 0.201 32.842 32.500 0.234 0.000 0.750 27 K HN 0.559 nan 8.250 nan 0.000 0.464 28 E N 1.342 121.708 120.200 0.278 0.000 2.333 28 E HA -0.203 4.197 4.350 0.084 0.000 0.198 28 E C 1.670 178.217 176.600 -0.088 0.000 1.007 28 E CA 1.111 57.616 56.400 0.175 0.000 0.845 28 E CB -0.633 29.268 29.700 0.335 0.000 0.766 28 E HN 0.468 nan 8.360 nan 0.000 0.507 29 I N -0.035 120.501 120.570 -0.057 0.000 2.700 29 I HA -0.139 4.082 4.170 0.084 0.000 0.261 29 I C 2.292 178.279 176.117 -0.217 0.000 1.219 29 I CA 0.836 61.982 61.300 -0.257 0.000 1.463 29 I CB -0.964 36.967 38.000 -0.114 0.000 1.092 29 I HN 0.162 nan 8.210 nan 0.000 0.452 30 F N 1.031 120.876 119.950 -0.176 0.000 2.161 30 F HA -0.156 4.420 4.527 0.081 0.000 0.300 30 F C 1.953 177.635 175.800 -0.196 0.000 1.089 30 F CA 1.431 59.313 58.000 -0.196 0.000 1.282 30 F CB -1.088 37.767 39.000 -0.242 0.000 1.010 30 F HN 0.159 nan 8.300 nan 0.000 0.485 31 L N 1.214 121.418 121.223 -1.699 0.000 2.056 31 L HA -0.052 4.338 4.340 0.084 0.000 0.207 31 L C 2.835 179.398 176.870 -0.512 0.000 1.078 31 L CA 1.815 55.910 54.840 -1.243 0.000 0.749 31 L CB -0.949 40.418 42.059 -1.154 0.000 0.901 31 L HN 0.322 nan 8.230 nan 0.000 0.433 32 R N -0.742 119.525 120.500 -0.389 0.000 2.091 32 R HA -0.174 4.217 4.340 0.084 0.000 0.238 32 R C 1.981 178.188 176.300 -0.155 0.000 1.136 32 R CA 1.537 57.522 56.100 -0.191 0.000 0.959 32 R CB -0.161 30.029 30.300 -0.184 0.000 0.856 32 R HN 0.373 nan 8.270 nan 0.000 0.437 33 E N 0.879 120.970 120.200 -0.181 0.000 2.072 33 E HA -0.155 4.246 4.350 0.084 0.000 0.191 33 E C 2.124 178.666 176.600 -0.096 0.000 0.985 33 E CA 1.113 57.444 56.400 -0.114 0.000 0.801 33 E CB -0.215 29.426 29.700 -0.098 0.000 0.750 33 E HN 0.435 nan 8.360 nan 0.000 0.452 34 L N 0.104 121.247 121.223 -0.133 0.000 2.156 34 L HA -0.045 4.345 4.340 0.084 0.000 0.208 34 L C 2.490 179.312 176.870 -0.079 0.000 1.095 34 L CA 0.562 55.349 54.840 -0.088 0.000 0.770 34 L CB -0.308 41.699 42.059 -0.087 0.000 0.914 34 L HN 0.058 nan 8.230 nan 0.000 0.439 35 I N -0.702 119.807 120.570 -0.101 0.000 2.353 35 I HA -0.259 3.962 4.170 0.084 0.000 0.248 35 I C 2.845 178.946 176.117 -0.027 0.000 1.119 35 I CA 1.129 62.394 61.300 -0.058 0.000 1.417 35 I CB -0.101 37.866 38.000 -0.055 0.000 1.078 35 I HN 0.195 nan 8.210 nan 0.000 0.421 36 S N 1.022 116.703 115.700 -0.032 0.000 2.368 36 S HA -0.192 4.329 4.470 0.084 0.000 0.225 36 S C 1.900 176.488 174.600 -0.019 0.000 1.030 36 S CA 1.809 60.003 58.200 -0.010 0.000 0.999 36 S CB -0.267 62.923 63.200 -0.018 0.000 0.844 36 S HN 0.391 nan 8.310 nan 0.000 0.459 37 N N 1.863 120.541 118.700 -0.036 0.000 2.120 37 N HA 0.067 4.858 4.740 0.084 0.000 0.188 37 N C 1.939 177.407 175.510 -0.070 0.000 1.024 37 N CA 1.438 54.459 53.050 -0.048 0.000 0.852 37 N CB -0.985 37.483 38.487 -0.032 0.000 1.003 37 N HN 0.516 nan 8.380 nan 0.000 0.424 38 A N 0.140 122.917 122.820 -0.071 0.000 1.883 38 A HA -0.169 4.201 4.320 0.084 0.000 0.217 38 A C 2.424 179.930 177.584 -0.131 0.000 1.186 38 A CA 2.138 54.109 52.037 -0.111 0.000 0.624 38 A CB -1.188 17.755 19.000 -0.095 0.000 0.822 38 A HN 0.328 nan 8.150 nan 0.000 0.444 39 S N -0.240 115.433 115.700 -0.045 0.000 2.374 39 S HA -0.230 4.290 4.470 0.084 0.000 0.227 39 S C 1.675 176.281 174.600 0.011 0.000 1.037 39 S CA 1.955 60.184 58.200 0.048 0.000 1.024 39 S CB -0.603 62.691 63.200 0.155 0.000 0.861 39 S HN 0.574 nan 8.310 nan 0.000 0.456 40 D N 1.257 121.646 120.400 -0.017 0.000 2.144 40 D HA 0.009 4.699 4.640 0.084 0.000 0.199 40 D C 2.211 178.462 176.300 -0.081 0.000 0.984 40 D CA 1.281 55.261 54.000 -0.033 0.000 0.834 40 D CB -0.694 40.077 40.800 -0.048 0.000 0.955 40 D HN 0.499 nan 8.370 nan 0.000 0.465 41 A N 0.371 123.114 122.820 -0.127 0.000 1.933 41 A HA -0.108 4.262 4.320 0.084 0.000 0.218 41 A C 2.321 179.785 177.584 -0.200 0.000 1.175 41 A CA 0.891 52.834 52.037 -0.157 0.000 0.628 41 A CB -0.694 18.201 19.000 -0.175 0.000 0.814 41 A HN 0.210 nan 8.150 nan 0.000 0.444 42 L N -0.683 120.350 121.223 -0.317 0.000 2.109 42 L HA -0.139 4.252 4.340 0.084 0.000 0.207 42 L C 2.021 178.743 176.870 -0.247 0.000 1.086 42 L CA 1.119 55.657 54.840 -0.503 0.000 0.760 42 L CB -0.465 40.843 42.059 -1.252 0.000 0.910 42 L HN 0.262 nan 8.230 nan 0.000 0.437 43 D N -0.018 120.347 120.400 -0.059 0.000 2.097 43 D HA -0.159 4.532 4.640 0.084 0.000 0.195 43 D C 2.181 178.524 176.300 0.073 0.000 0.989 43 D CA 0.983 55.054 54.000 0.119 0.000 0.827 43 D CB -0.028 40.834 40.800 0.104 0.000 0.966 43 D HN 0.073 nan 8.370 nan 0.000 0.456 44 K N 0.727 121.124 120.400 -0.004 0.000 1.991 44 K HA -0.139 4.231 4.320 0.084 0.000 0.212 44 K C 2.211 178.835 176.600 0.040 0.000 1.049 44 K CA 0.422 56.710 56.287 0.001 0.000 0.932 44 K CB -1.007 31.462 32.500 -0.052 0.000 0.717 44 K HN 0.191 nan 8.250 nan 0.000 0.441 45 I N 1.414 121.973 120.570 -0.018 0.000 2.286 45 I HA -0.205 4.016 4.170 0.084 0.000 0.248 45 I C 2.438 178.570 176.117 0.025 0.000 1.115 45 I CA 1.312 62.603 61.300 -0.016 0.000 1.392 45 I CB -0.159 37.798 38.000 -0.072 0.000 1.065 45 I HN 0.106 nan 8.210 nan 0.000 0.418 46 R N -1.080 119.449 120.500 0.048 0.000 2.073 46 R HA -0.236 4.155 4.340 0.084 0.000 0.234 46 R C 2.446 178.805 176.300 0.098 0.000 1.134 46 R CA 1.987 58.139 56.100 0.086 0.000 0.952 46 R CB -0.625 29.770 30.300 0.158 0.000 0.850 46 R HN 0.446 nan 8.270 nan 0.000 0.433 47 Y N 1.411 121.720 120.300 0.015 0.000 2.181 47 Y HA -0.261 4.342 4.550 0.088 0.000 0.288 47 Y C 2.404 178.302 175.900 -0.002 0.000 1.146 47 Y CA 2.092 60.197 58.100 0.008 0.000 1.164 47 Y CB -0.087 38.375 38.460 0.004 0.000 0.982 47 Y HN -0.053 nan 8.280 nan 0.000 0.515 48 K N 0.041 120.562 120.400 0.202 0.000 2.063 48 K HA -0.193 4.178 4.320 0.084 0.000 0.208 48 K C 2.219 178.820 176.600 0.001 0.000 1.048 48 K CA 1.804 58.154 56.287 0.105 0.000 0.928 48 K CB -0.463 32.084 32.500 0.079 0.000 0.713 48 K HN 0.401 nan 8.250 nan 0.000 0.442 49 S N 0.434 116.132 115.700 -0.003 0.000 2.547 49 S HA -0.079 4.442 4.470 0.084 0.000 0.235 49 S C 1.841 176.408 174.600 -0.056 0.000 0.980 49 S CA 0.632 58.819 58.200 -0.021 0.000 0.941 49 S CB -0.458 62.738 63.200 -0.005 0.000 0.763 49 S HN 0.337 nan 8.310 nan 0.000 0.532 50 L N 0.803 121.957 121.223 -0.116 0.000 2.083 50 L HA -0.019 4.372 4.340 0.084 0.000 0.209 50 L C 2.151 178.945 176.870 -0.126 0.000 1.083 50 L CA 1.345 56.087 54.840 -0.164 0.000 0.752 50 L CB -0.368 41.485 42.059 -0.343 0.000 0.899 50 L HN 0.361 nan 8.230 nan 0.000 0.433 51 S N -2.268 113.364 115.700 -0.114 0.000 2.578 51 S HA 0.080 4.600 4.470 0.084 0.000 0.231 51 S C -0.154 174.422 174.600 -0.040 0.000 0.994 51 S CA -0.139 58.018 58.200 -0.072 0.000 0.956 51 S CB 0.282 63.441 63.200 -0.069 0.000 0.870 51 S HN 0.241 nan 8.310 nan 0.000 0.494 52 D N 0.717 121.096 120.400 -0.035 0.000 2.934 52 D HA 0.262 4.953 4.640 0.084 0.000 0.249 52 D C -2.434 173.857 176.300 -0.016 0.000 1.293 52 D CA -1.530 52.459 54.000 -0.019 0.000 0.812 52 D CB 1.018 41.812 40.800 -0.010 0.000 1.439 52 D HN -0.117 nan 8.370 nan 0.000 0.555 53 P HA -0.150 nan 4.420 nan 0.000 0.216 53 P C 1.303 178.601 177.300 -0.003 0.000 1.150 53 P CA 1.067 64.161 63.100 -0.010 0.000 0.843 53 P CB 0.407 32.101 31.700 -0.010 0.000 0.787 54 K N -0.367 120.032 120.400 -0.003 0.000 2.160 54 K HA -0.202 4.168 4.320 0.084 0.000 0.206 54 K C 2.161 178.762 176.600 0.002 0.000 1.047 54 K CA 1.146 57.434 56.287 0.001 0.000 0.930 54 K CB -0.341 32.159 32.500 0.001 0.000 0.720 54 K HN 0.221 nan 8.250 nan 0.000 0.450 55 Q N 0.274 120.074 119.800 -0.000 0.000 2.297 55 Q HA -0.150 4.241 4.340 0.084 0.000 0.208 55 Q C 1.949 177.948 176.000 -0.001 0.000 0.981 55 Q CA 1.102 56.904 55.803 -0.001 0.000 0.876 55 Q CB -0.044 28.693 28.738 -0.002 0.000 0.921 55 Q HN 0.436 nan 8.270 nan 0.000 0.446 56 L N -0.178 121.046 121.223 0.002 0.000 2.375 56 L HA -0.043 4.348 4.340 0.084 0.000 0.215 56 L C 1.890 178.769 176.870 0.015 0.000 1.108 56 L CA 0.298 55.142 54.840 0.007 0.000 0.830 56 L CB -0.037 42.030 42.059 0.013 0.000 0.959 56 L HN 0.134 nan 8.230 nan 0.000 0.457 57 E N -0.160 120.048 120.200 0.013 0.000 2.265 57 E HA -0.183 4.217 4.350 0.084 0.000 0.196 57 E C 1.889 178.502 176.600 0.020 0.000 0.996 57 E CA 1.624 58.035 56.400 0.017 0.000 0.832 57 E CB 0.039 29.747 29.700 0.013 0.000 0.756 57 E HN 0.533 nan 8.360 nan 0.000 0.491 58 T N -1.266 113.298 114.554 0.017 0.000 3.072 58 T HA -0.096 4.304 4.350 0.084 0.000 0.266 58 T C 0.696 175.415 174.700 0.031 0.000 1.127 58 T CA 0.749 62.861 62.100 0.020 0.000 1.107 58 T CB 0.171 69.047 68.868 0.013 0.000 0.910 58 T HN -0.061 nan 8.240 nan 0.000 0.513 59 E N 0.534 120.756 120.200 0.037 0.000 2.656 59 E HA 0.272 4.673 4.350 0.084 0.000 0.395 59 E C -2.722 173.919 176.600 0.068 0.000 1.028 59 E CA -1.470 54.971 56.400 0.067 0.000 0.728 59 E CB 0.689 30.429 29.700 0.066 0.000 1.577 59 E HN -0.048 nan 8.360 nan 0.000 0.384 60 P HA -0.063 nan 4.420 nan 0.000 0.216 60 P C -0.342 177.016 177.300 0.097 0.000 1.150 60 P CA 0.935 64.074 63.100 0.066 0.000 0.837 60 P CB 0.232 31.964 31.700 0.054 0.000 0.786 61 D N 0.320 120.814 120.400 0.157 0.000 2.312 61 D HA 0.135 4.825 4.640 0.084 0.000 0.252 61 D C 0.232 176.707 176.300 0.292 0.000 1.150 61 D CA 0.156 54.302 54.000 0.243 0.000 0.870 61 D CB 0.766 41.730 40.800 0.274 0.000 1.153 61 D HN 0.090 nan 8.370 nan 0.000 0.457 62 L N 4.192 125.538 121.223 0.205 0.000 2.255 62 L HA 0.414 4.805 4.340 0.084 0.000 0.289 62 L C -0.341 176.626 176.870 0.163 0.000 1.046 62 L CA -0.664 54.197 54.840 0.034 0.000 0.816 62 L CB -0.249 41.856 42.059 0.077 0.000 1.197 62 L HN 0.324 nan 8.230 nan 0.000 0.427 63 F N 2.337 122.271 119.950 -0.028 0.000 2.711 63 F HA 0.728 5.307 4.527 0.086 0.000 0.313 63 F C -1.238 174.548 175.800 -0.023 0.000 1.141 63 F CA -1.232 56.782 58.000 0.023 0.000 0.941 63 F CB 1.355 40.370 39.000 0.025 0.000 1.349 63 F HN 0.047 nan 8.300 nan 0.000 0.464 64 I N 2.132 122.815 120.570 0.188 0.000 2.436 64 I HA 0.522 4.743 4.170 0.084 0.000 0.289 64 I C -0.808 175.470 176.117 0.267 0.000 1.010 64 I CA -0.675 60.679 61.300 0.090 0.000 1.098 64 I CB 2.134 40.166 38.000 0.053 0.000 1.266 64 I HN 0.725 nan 8.210 nan 0.000 0.434 65 R N 7.222 127.884 120.500 0.271 0.000 2.513 65 R HA 0.620 5.010 4.340 0.084 0.000 0.301 65 R C -1.528 174.843 176.300 0.119 0.000 0.968 65 R CA -0.587 55.649 56.100 0.226 0.000 0.872 65 R CB 1.443 31.923 30.300 0.299 0.000 1.177 65 R HN 0.541 nan 8.270 nan 0.000 0.444 66 I N 4.275 124.892 120.570 0.079 0.000 2.330 66 I HA 0.257 4.477 4.170 0.084 0.000 0.289 66 I C -0.510 175.636 176.117 0.047 0.000 1.001 66 I CA -0.556 60.777 61.300 0.056 0.000 1.193 66 I CB 1.859 39.887 38.000 0.046 0.000 1.345 66 I HN 0.613 nan 8.210 nan 0.000 0.461 67 T N 7.534 122.112 114.554 0.040 0.000 2.864 67 T HA 0.362 4.762 4.350 0.084 0.000 0.310 67 T C -2.566 172.144 174.700 0.017 0.000 1.040 67 T CA -1.439 60.677 62.100 0.026 0.000 0.977 67 T CB 1.513 70.394 68.868 0.021 0.000 0.976 67 T HN 0.280 nan 8.240 nan 0.000 0.459 68 P HA 0.363 nan 4.420 nan 0.000 0.280 68 P C -0.487 176.814 177.300 0.001 0.000 1.244 68 P CA -0.626 62.485 63.100 0.019 0.000 0.784 68 P CB 0.676 32.395 31.700 0.033 0.000 0.913 69 K N 4.305 124.695 120.400 -0.016 0.000 2.762 69 K HA 0.205 4.575 4.320 0.084 0.000 0.180 69 K C -1.767 174.824 176.600 -0.015 0.000 1.067 69 K CA -1.636 54.639 56.287 -0.021 0.000 0.973 69 K CB 1.141 33.613 32.500 -0.045 0.000 1.290 69 K HN 0.321 nan 8.250 nan 0.000 0.604 70 P HA -0.260 nan 4.420 nan 0.000 0.216 70 P C 0.485 177.791 177.300 0.010 0.000 1.157 70 P CA 1.656 64.759 63.100 0.005 0.000 0.880 70 P CB 0.360 32.064 31.700 0.007 0.000 0.791 71 E N 0.276 120.482 120.200 0.011 0.000 2.209 71 E HA -0.194 4.206 4.350 0.084 0.000 0.196 71 E C 1.838 178.455 176.600 0.028 0.000 0.993 71 E CA 1.252 57.663 56.400 0.018 0.000 0.819 71 E CB -1.024 28.686 29.700 0.018 0.000 0.745 71 E HN 0.537 nan 8.360 nan 0.000 0.477 72 Q N 0.193 120.006 119.800 0.021 0.000 2.247 72 Q HA 0.235 4.625 4.340 0.084 0.000 0.211 72 Q C -0.396 175.625 176.000 0.036 0.000 0.861 72 Q CA -0.218 55.610 55.803 0.042 0.000 0.949 72 Q CB 0.384 29.140 28.738 0.030 0.000 1.115 72 Q HN 0.060 nan 8.270 nan 0.000 0.507 73 K N 0.304 120.713 120.400 0.016 0.000 3.077 73 K HA -0.160 4.210 4.320 0.084 0.000 0.264 73 K C -0.987 175.588 176.600 -0.041 0.000 1.008 73 K CA 0.239 56.535 56.287 0.015 0.000 0.740 73 K CB -1.670 30.863 32.500 0.056 0.000 1.273 73 K HN 0.059 nan 8.250 nan 0.000 0.477 74 V N 1.159 121.005 119.914 -0.113 0.000 2.555 74 V HA 0.526 4.697 4.120 0.084 0.000 0.302 74 V C -0.533 175.473 176.094 -0.146 0.000 1.038 74 V CA -0.960 61.182 62.300 -0.262 0.000 0.887 74 V CB 1.850 33.413 31.823 -0.434 0.000 0.991 74 V HN 0.242 nan 8.190 nan 0.000 0.434 75 L N 4.673 125.815 121.223 -0.135 0.000 2.349 75 L HA 0.626 5.017 4.340 0.084 0.000 0.278 75 L C -0.387 176.455 176.870 -0.047 0.000 0.996 75 L CA 0.126 54.947 54.840 -0.032 0.000 0.825 75 L CB 1.761 43.856 42.059 0.060 0.000 1.243 75 L HN 0.688 nan 8.230 nan 0.000 0.412 76 E N 5.130 125.318 120.200 -0.022 0.000 2.179 76 E HA 0.525 4.926 4.350 0.084 0.000 0.275 76 E C -1.244 175.371 176.600 0.025 0.000 0.945 76 E CA -0.627 55.767 56.400 -0.010 0.000 0.792 76 E CB 2.283 31.976 29.700 -0.010 0.000 1.125 76 E HN 0.451 nan 8.360 nan 0.000 0.397 77 I N 2.870 123.456 120.570 0.027 0.000 2.382 77 I HA 0.309 4.529 4.170 0.084 0.000 0.285 77 I C -0.137 175.992 176.117 0.020 0.000 1.007 77 I CA -0.326 60.990 61.300 0.026 0.000 1.142 77 I CB 1.321 39.327 38.000 0.010 0.000 1.289 77 I HN 0.291 nan 8.210 nan 0.000 0.453 78 R N 4.676 125.198 120.500 0.037 0.000 2.778 78 R HA 0.749 5.140 4.340 0.084 0.000 0.277 78 R C -1.634 174.625 176.300 -0.068 0.000 0.977 78 R CA -0.544 55.568 56.100 0.020 0.000 0.950 78 R CB 1.681 32.045 30.300 0.107 0.000 1.165 78 R HN 0.784 nan 8.270 nan 0.000 0.474 79 D N 0.021 120.301 120.400 -0.200 0.000 2.661 79 D HA 0.164 4.854 4.640 0.084 0.000 0.228 79 D C -0.931 175.050 176.300 -0.532 0.000 1.183 79 D CA -0.848 52.903 54.000 -0.414 0.000 0.844 79 D CB 2.090 42.712 40.800 -0.295 0.000 1.555 79 D HN 0.375 nan 8.370 nan 0.000 0.453 80 S N -0.046 115.160 115.700 -0.824 0.000 2.519 80 S HA 0.499 5.019 4.470 0.084 0.000 0.245 80 S C 0.899 175.270 174.600 -0.382 0.000 1.152 80 S CA -0.640 57.209 58.200 -0.584 0.000 1.175 80 S CB -0.116 62.670 63.200 -0.689 0.000 0.829 80 S HN 0.689 nan 8.310 nan 0.000 0.472 81 G N 1.187 109.782 108.800 -0.342 0.000 2.516 81 G HA2 0.416 4.427 3.960 0.084 0.000 0.276 81 G HA3 0.416 4.427 3.960 0.084 0.000 0.276 81 G C 0.757 175.551 174.900 -0.175 0.000 1.390 81 G CA -0.695 44.243 45.100 -0.270 0.000 1.050 81 G HN 0.416 nan 8.290 nan 0.000 0.519 82 I N -0.197 120.290 120.570 -0.139 0.000 2.423 82 I HA 0.074 4.294 4.170 0.084 0.000 0.254 82 I C 1.442 177.507 176.117 -0.088 0.000 1.151 82 I CA 1.677 62.920 61.300 -0.095 0.000 1.421 82 I CB -0.488 37.465 38.000 -0.079 0.000 1.079 82 I HN 1.004 nan 8.210 nan 0.000 0.431 83 G N 0.675 109.411 108.800 -0.106 0.000 2.828 83 G HA2 -0.262 3.748 3.960 0.084 0.000 0.463 83 G HA3 -0.262 3.748 3.960 0.084 0.000 0.463 83 G C -0.519 174.325 174.900 -0.093 0.000 1.394 83 G CA -0.133 44.914 45.100 -0.089 0.000 0.862 83 G HN 0.270 nan 8.290 nan 0.000 0.540 84 M N 1.046 120.596 119.600 -0.083 0.000 2.393 84 M HA 0.459 4.990 4.480 0.084 0.000 0.299 84 M C 0.781 177.045 176.300 -0.060 0.000 1.103 84 M CA -0.374 54.864 55.300 -0.103 0.000 0.910 84 M CB 2.557 35.053 32.600 -0.173 0.000 1.659 84 M HN 1.105 nan 8.290 nan 0.000 0.445 85 T N -1.625 112.884 114.554 -0.073 0.000 2.754 85 T HA 0.259 4.659 4.350 0.084 0.000 0.286 85 T C 1.010 175.606 174.700 -0.173 0.000 0.997 85 T CA -0.529 61.532 62.100 -0.066 0.000 0.982 85 T CB 1.180 70.006 68.868 -0.070 0.000 1.027 85 T HN 0.847 nan 8.240 nan 0.000 0.529 86 K N 0.293 120.472 120.400 -0.368 0.000 2.032 86 K HA -0.147 4.223 4.320 0.084 0.000 0.209 86 K C 2.441 178.837 176.600 -0.340 0.000 1.048 86 K CA 1.478 57.380 56.287 -0.640 0.000 0.927 86 K CB -0.988 30.815 32.500 -1.161 0.000 0.712 86 K HN 0.707 nan 8.250 nan 0.000 0.441 87 A N 1.210 123.882 122.820 -0.247 0.000 1.908 87 A HA -0.207 4.164 4.320 0.084 0.000 0.218 87 A C 1.895 179.376 177.584 -0.172 0.000 1.181 87 A CA 1.875 53.806 52.037 -0.176 0.000 0.627 87 A CB -0.524 18.408 19.000 -0.114 0.000 0.818 87 A HN 0.548 nan 8.150 nan 0.000 0.445 88 E N -0.361 119.739 120.200 -0.168 0.000 2.106 88 E HA -0.118 4.283 4.350 0.084 0.000 0.192 88 E C 1.949 178.404 176.600 -0.242 0.000 0.984 88 E CA 1.000 57.294 56.400 -0.177 0.000 0.806 88 E CB -0.244 29.361 29.700 -0.158 0.000 0.750 88 E HN 0.635 nan 8.360 nan 0.000 0.458 89 L N 0.460 121.532 121.223 -0.253 0.000 2.046 89 L HA -0.203 4.188 4.340 0.084 0.000 0.208 89 L C 2.372 179.040 176.870 -0.338 0.000 1.077 89 L CA 0.989 55.626 54.840 -0.339 0.000 0.747 89 L CB -0.312 41.650 42.059 -0.162 0.000 0.896 89 L HN 0.163 nan 8.230 nan 0.000 0.432 90 I N -0.541 119.898 120.570 -0.219 0.000 2.179 90 I HA -0.303 3.917 4.170 0.084 0.000 0.242 90 I C 2.470 178.515 176.117 -0.120 0.000 1.088 90 I CA 1.329 62.523 61.300 -0.177 0.000 1.357 90 I CB -0.449 37.279 38.000 -0.453 0.000 1.051 90 I HN 0.352 nan 8.210 nan 0.000 0.409 91 N N 1.080 119.691 118.700 -0.148 0.000 2.022 91 N HA -0.186 4.605 4.740 0.084 0.000 0.194 91 N C 1.599 177.038 175.510 -0.118 0.000 1.057 91 N CA 1.966 54.956 53.050 -0.099 0.000 0.849 91 N CB -0.208 38.218 38.487 -0.101 0.000 1.044 91 N HN 0.421 nan 8.380 nan 0.000 0.424 92 N N 0.393 118.975 118.700 -0.198 0.000 2.188 92 N HA -0.062 4.729 4.740 0.084 0.000 0.184 92 N C 1.004 176.332 175.510 -0.302 0.000 1.018 92 N CA 0.606 53.516 53.050 -0.234 0.000 0.858 92 N CB 0.065 38.373 38.487 -0.297 0.000 0.989 92 N HN 0.238 nan 8.380 nan 0.000 0.426 93 L N -0.205 120.720 121.223 -0.497 0.000 2.728 93 L HA 0.308 4.698 4.340 0.084 0.000 0.235 93 L C 1.150 177.930 176.870 -0.149 0.000 1.197 93 L CA -0.251 54.202 54.840 -0.645 0.000 0.992 93 L CB 0.315 41.378 42.059 -1.660 0.000 1.263 93 L HN 0.283 nan 8.230 nan 0.000 0.484 94 G N -0.576 108.233 108.800 0.016 0.000 4.371 94 G HA2 -0.174 3.837 3.960 0.084 0.000 0.160 94 G HA3 -0.174 3.837 3.960 0.084 0.000 0.160 94 G C 1.098 176.241 174.900 0.405 0.000 1.271 94 G CA 0.539 45.803 45.100 0.274 0.000 0.982 94 G HN 0.155 nan 8.290 nan 0.000 0.318 95 T N 0.048 114.807 114.554 0.342 0.000 2.867 95 T HA 0.187 4.588 4.350 0.084 0.000 0.268 95 T C 1.165 175.966 174.700 0.169 0.000 1.057 95 T CA 0.692 62.949 62.100 0.262 0.000 1.136 95 T CB -0.023 68.969 68.868 0.206 0.000 0.874 95 T HN 0.124 nan 8.240 nan 0.000 0.466 96 I N 2.563 123.207 120.570 0.123 0.000 2.395 96 I HA 0.481 4.701 4.170 0.084 0.000 0.289 96 I C 0.899 177.074 176.117 0.097 0.000 1.023 96 I CA -1.528 59.822 61.300 0.084 0.000 1.350 96 I CB 0.219 38.242 38.000 0.039 0.000 1.409 96 I HN 0.298 nan 8.210 nan 0.000 0.507 97 A N 7.673 130.542 122.820 0.082 0.000 2.524 97 A HA 0.113 4.484 4.320 0.084 0.000 0.250 97 A C 0.378 178.001 177.584 0.064 0.000 1.078 97 A CA -0.112 51.970 52.037 0.074 0.000 0.761 97 A CB -0.247 18.788 19.000 0.058 0.000 1.012 97 A HN 0.690 nan 8.150 nan 0.000 0.500 98 K N 2.678 123.120 120.400 0.070 0.000 2.234 98 K HA 0.242 4.612 4.320 0.084 0.000 0.282 98 K C 1.416 178.059 176.600 0.071 0.000 1.039 98 K CA 0.255 56.585 56.287 0.072 0.000 0.928 98 K CB 1.149 33.708 32.500 0.098 0.000 1.039 98 K HN 0.853 nan 8.250 nan 0.000 0.470 99 S N 1.864 117.603 115.700 0.066 0.000 2.393 99 S HA -0.263 4.258 4.470 0.084 0.000 0.235 99 S C 1.825 176.493 174.600 0.113 0.000 1.061 99 S CA 1.583 59.826 58.200 0.072 0.000 1.129 99 S CB -0.694 62.539 63.200 0.054 0.000 1.011 99 S HN 0.858 nan 8.310 nan 0.000 0.436 100 G N 0.380 109.275 108.800 0.159 0.000 3.042 100 G HA2 0.221 4.231 3.960 0.084 0.000 0.212 100 G HA3 0.221 4.231 3.960 0.084 0.000 0.212 100 G C 1.131 176.164 174.900 0.222 0.000 1.166 100 G CA 0.608 45.876 45.100 0.280 0.000 0.767 100 G HN 0.533 nan 8.290 nan 0.000 0.546 101 T N 1.114 115.745 114.554 0.127 0.000 2.570 101 T HA -0.231 4.170 4.350 0.084 0.000 0.266 101 T C 2.213 176.937 174.700 0.040 0.000 1.071 101 T CA 1.715 63.857 62.100 0.070 0.000 1.172 101 T CB -0.121 68.748 68.868 0.002 0.000 0.864 101 T HN 0.315 nan 8.240 nan 0.000 0.421 102 K N 0.814 121.230 120.400 0.026 0.000 2.057 102 K HA 0.054 4.425 4.320 0.084 0.000 0.207 102 K C 2.584 179.169 176.600 -0.025 0.000 1.049 102 K CA 1.059 57.341 56.287 -0.009 0.000 0.931 102 K CB -0.439 32.066 32.500 0.007 0.000 0.714 102 K HN 0.314 nan 8.250 nan 0.000 0.440 103 A N 0.620 123.467 122.820 0.045 0.000 1.883 103 A HA -0.217 4.153 4.320 0.084 0.000 0.217 103 A C 2.044 179.499 177.584 -0.215 0.000 1.186 103 A CA 1.655 53.734 52.037 0.071 0.000 0.624 103 A CB -0.910 18.286 19.000 0.327 0.000 0.822 103 A HN 0.469 nan 8.150 nan 0.000 0.444 104 F N 0.187 119.757 119.950 -0.633 0.000 2.134 104 F HA -0.159 4.403 4.527 0.059 0.000 0.299 104 F C 2.304 177.760 175.800 -0.573 0.000 1.097 104 F CA 1.905 59.197 58.000 -1.182 0.000 1.264 104 F CB -0.434 38.093 39.000 -0.788 0.000 1.001 104 F HN 0.166 nan 8.300 nan 0.000 0.479 105 M N -0.292 119.029 119.600 -0.465 0.000 2.159 105 M HA -0.220 4.310 4.480 0.084 0.000 0.263 105 M C 2.091 178.172 176.300 -0.365 0.000 1.063 105 M CA 1.851 56.884 55.300 -0.445 0.000 1.110 105 M CB -0.461 32.004 32.600 -0.225 0.000 1.374 105 M HN 0.166 nan 8.290 nan 0.000 0.411 106 E N 0.124 120.164 120.200 -0.267 0.000 2.072 106 E HA -0.117 4.284 4.350 0.084 0.000 0.191 106 E C 2.011 178.489 176.600 -0.203 0.000 0.985 106 E CA 1.234 57.529 56.400 -0.175 0.000 0.801 106 E CB -0.050 29.597 29.700 -0.089 0.000 0.750 106 E HN 0.481 nan 8.360 nan 0.000 0.452 107 A N 0.767 123.413 122.820 -0.290 0.000 1.877 107 A HA -0.185 4.185 4.320 0.084 0.000 0.216 107 A C 2.147 179.559 177.584 -0.286 0.000 1.186 107 A CA 1.095 52.994 52.037 -0.230 0.000 0.620 107 A CB -0.696 18.135 19.000 -0.281 0.000 0.822 107 A HN 0.191 nan 8.150 nan 0.000 0.443 108 L N -0.508 120.402 121.223 -0.521 0.000 2.012 108 L HA -0.196 4.194 4.340 0.084 0.000 0.210 108 L C 2.899 179.618 176.870 -0.253 0.000 1.073 108 L CA 1.580 56.145 54.840 -0.459 0.000 0.748 108 L CB -0.483 41.182 42.059 -0.656 0.000 0.891 108 L HN 0.347 nan 8.230 nan 0.000 0.431 109 S N -0.230 115.333 115.700 -0.228 0.000 2.383 109 S HA -0.214 4.306 4.470 0.084 0.000 0.229 109 S C 2.036 176.579 174.600 -0.096 0.000 1.030 109 S CA 1.333 59.449 58.200 -0.140 0.000 1.002 109 S CB -0.287 62.840 63.200 -0.122 0.000 0.829 109 S HN 0.529 nan 8.310 nan 0.000 0.467 110 A N -0.038 122.727 122.820 -0.093 0.000 2.119 110 A HA 0.396 4.767 4.320 0.084 0.000 0.217 110 A C 1.741 179.304 177.584 -0.034 0.000 1.153 110 A CA 1.361 53.368 52.037 -0.049 0.000 0.692 110 A CB -0.547 18.434 19.000 -0.031 0.000 0.799 110 A HN 0.895 nan 8.150 nan 0.000 0.458 111 G N -2.700 106.069 108.800 -0.052 0.000 2.205 111 G HA2 0.222 4.232 3.960 0.084 0.000 0.180 111 G HA3 0.222 4.232 3.960 0.084 0.000 0.180 111 G C 0.435 175.332 174.900 -0.005 0.000 1.004 111 G CA 0.075 45.163 45.100 -0.021 0.000 0.670 111 G HN 1.479 nan 8.290 nan 0.000 0.496 112 A N 0.513 123.318 122.820 -0.025 0.000 2.555 112 A HA 0.405 4.775 4.320 0.084 0.000 0.233 112 A C 0.551 178.154 177.584 0.032 0.000 1.060 112 A CA 0.896 52.949 52.037 0.026 0.000 0.759 112 A CB 0.202 19.218 19.000 0.026 0.000 0.995 112 A HN 0.415 nan 8.150 nan 0.000 0.506 113 D N 1.708 122.173 120.400 0.109 0.000 2.389 113 D HA 0.117 4.807 4.640 0.084 0.000 0.247 113 D C 1.292 177.639 176.300 0.078 0.000 1.128 113 D CA -0.133 53.946 54.000 0.132 0.000 0.884 113 D CB 1.173 42.090 40.800 0.195 0.000 1.194 113 D HN 0.165 nan 8.370 nan 0.000 0.441 114 V N 3.472 123.274 119.914 -0.186 0.000 2.688 114 V HA -0.273 3.898 4.120 0.084 0.000 0.256 114 V C 2.383 178.437 176.094 -0.067 0.000 1.084 114 V CA 2.154 64.326 62.300 -0.213 0.000 1.103 114 V CB -0.738 30.545 31.823 -0.900 0.000 0.688 114 V HN 0.700 nan 8.190 nan 0.000 0.480 115 S N -1.000 114.664 115.700 -0.060 0.000 2.507 115 S HA -0.106 4.415 4.470 0.084 0.000 0.235 115 S C 1.711 176.351 174.600 0.066 0.000 0.988 115 S CA 1.097 59.322 58.200 0.042 0.000 0.944 115 S CB -0.482 62.805 63.200 0.145 0.000 0.762 115 S HN 0.576 nan 8.310 nan 0.000 0.526 116 M N 0.557 120.259 119.600 0.171 0.000 2.562 116 M HA 0.214 4.744 4.480 0.084 0.000 0.257 116 M C 1.876 178.236 176.300 0.101 0.000 1.099 116 M CA 0.383 55.829 55.300 0.244 0.000 1.099 116 M CB -0.411 32.477 32.600 0.480 0.000 1.427 116 M HN 0.418 nan 8.290 nan 0.000 0.489 117 I N 0.377 120.744 120.570 -0.337 0.000 2.181 117 I HA -0.297 3.924 4.170 0.084 0.000 0.247 117 I C 2.090 177.974 176.117 -0.388 0.000 1.081 117 I CA 1.912 62.576 61.300 -1.060 0.000 1.340 117 I CB -0.277 37.258 38.000 -0.775 0.000 1.036 117 I HN 0.322 nan 8.210 nan 0.000 0.417 118 G N -0.670 108.026 108.800 -0.173 0.000 2.448 118 G HA2 -0.251 3.760 3.960 0.084 0.000 0.219 118 G HA3 -0.251 3.760 3.960 0.084 0.000 0.219 118 G C 1.457 176.317 174.900 -0.067 0.000 1.127 118 G CA 0.513 45.559 45.100 -0.090 0.000 0.766 118 G HN 0.540 nan 8.290 nan 0.000 0.552 119 Q N -0.978 118.784 119.800 -0.063 0.000 2.435 119 Q HA 0.136 4.526 4.340 0.084 0.000 0.207 119 Q C 1.078 176.902 176.000 -0.295 0.000 0.956 119 Q CA 0.283 55.991 55.803 -0.159 0.000 0.917 119 Q CB 0.029 28.656 28.738 -0.186 0.000 0.997 119 Q HN 0.587 nan 8.270 nan 0.000 0.497 120 F N -0.866 119.014 119.950 -0.116 0.000 2.664 120 F HA 0.268 4.810 4.527 0.026 0.000 0.303 120 F C 1.388 177.153 175.800 -0.059 0.000 1.092 120 F CA 0.305 58.265 58.000 -0.066 0.000 1.305 120 F CB 0.884 39.849 39.000 -0.057 0.000 1.054 120 F HN 0.075 nan 8.300 nan 0.000 0.565 121 G N 0.756 109.580 108.800 0.041 0.000 2.153 121 G HA2 -0.292 3.718 3.960 0.084 0.000 0.252 121 G HA3 -0.292 3.718 3.960 0.084 0.000 0.252 121 G C 0.638 175.586 174.900 0.079 0.000 0.994 121 G CA 0.601 45.721 45.100 0.034 0.000 0.698 121 G HN 0.609 nan 8.290 nan 0.000 0.521 122 V N -2.724 117.236 119.914 0.076 0.000 3.159 122 V HA 0.678 4.848 4.120 0.084 0.000 0.333 122 V C 1.972 178.171 176.094 0.174 0.000 1.424 122 V CA 1.032 63.452 62.300 0.200 0.000 1.125 122 V CB 0.061 31.980 31.823 0.161 0.000 1.075 122 V HN 0.789 nan 8.190 nan 0.000 0.482 123 G N 0.843 109.662 108.800 0.031 0.000 2.485 123 G HA2 -0.310 3.701 3.960 0.084 0.000 0.221 123 G HA3 -0.310 3.701 3.960 0.084 0.000 0.221 123 G C 1.155 176.064 174.900 0.015 0.000 1.115 123 G CA 1.305 46.394 45.100 -0.018 0.000 0.751 123 G HN 0.632 nan 8.290 nan 0.000 0.567 124 F N 1.116 120.991 119.950 -0.126 0.000 2.091 124 F HA -0.189 4.384 4.527 0.078 0.000 0.299 124 F C 2.254 177.880 175.800 -0.290 0.000 1.103 124 F CA 1.353 59.182 58.000 -0.284 0.000 1.228 124 F CB -0.367 38.330 39.000 -0.506 0.000 0.984 124 F HN 0.227 nan 8.300 nan 0.000 0.477 125 Y N 0.719 121.002 120.300 -0.029 0.000 2.639 125 Y HA -0.120 4.483 4.550 0.089 0.000 0.297 125 Y C 2.773 178.661 175.900 -0.020 0.000 1.151 125 Y CA 0.920 59.016 58.100 -0.006 0.000 1.335 125 Y CB -1.203 37.388 38.460 0.219 0.000 0.994 125 Y HN 0.258 nan 8.280 nan 0.000 0.548 126 S N 0.385 116.093 115.700 0.014 0.000 2.507 126 S HA -0.168 4.352 4.470 0.084 0.000 0.235 126 S C 1.820 176.399 174.600 -0.035 0.000 0.988 126 S CA 1.055 59.274 58.200 0.031 0.000 0.944 126 S CB -0.975 62.232 63.200 0.013 0.000 0.762 126 S HN 0.562 nan 8.310 nan 0.000 0.526 127 L N -1.905 119.168 121.223 -0.251 0.000 2.191 127 L HA 0.263 4.654 4.340 0.084 0.000 0.212 127 L C 1.783 178.369 176.870 -0.472 0.000 1.103 127 L CA 1.372 55.968 54.840 -0.407 0.000 0.769 127 L CB -1.471 40.185 42.059 -0.671 0.000 0.908 127 L HN 0.129 nan 8.230 nan 0.000 0.438 128 F N -0.087 119.788 119.950 -0.125 0.000 2.771 128 F HA 0.084 4.658 4.527 0.080 0.000 0.299 128 F C 1.997 177.757 175.800 -0.067 0.000 1.177 128 F CA 0.525 58.482 58.000 -0.071 0.000 1.450 128 F CB -0.612 38.383 39.000 -0.009 0.000 1.114 128 F HN 0.087 nan 8.300 nan 0.000 0.587 129 L N -0.510 120.727 121.223 0.023 0.000 2.056 129 L HA -0.136 4.254 4.340 0.084 0.000 0.207 129 L C 2.184 179.015 176.870 -0.066 0.000 1.078 129 L CA 1.300 56.157 54.840 0.028 0.000 0.749 129 L CB -0.390 41.706 42.059 0.062 0.000 0.901 129 L HN 0.184 nan 8.230 nan 0.000 0.433 130 V N -4.888 114.851 119.914 -0.293 0.000 3.605 130 V HA 0.511 4.682 4.120 0.084 0.000 0.284 130 V C 0.541 176.491 176.094 -0.240 0.000 1.386 130 V CA 0.030 62.130 62.300 -0.333 0.000 1.053 130 V CB 0.077 31.438 31.823 -0.770 0.000 0.857 130 V HN 0.125 nan 8.190 nan 0.000 0.436 131 A N 1.343 124.036 122.820 -0.212 0.000 2.401 131 A HA 0.747 5.117 4.320 0.084 0.000 0.310 131 A C 0.001 177.648 177.584 0.105 0.000 1.075 131 A CA 0.154 52.136 52.037 -0.092 0.000 0.746 131 A CB 1.642 20.519 19.000 -0.206 0.000 1.277 131 A HN 0.419 nan 8.150 nan 0.000 0.425 132 D N 0.051 120.559 120.400 0.180 0.000 2.398 132 D HA 0.201 4.891 4.640 0.084 0.000 0.210 132 D C 0.464 176.957 176.300 0.321 0.000 1.094 132 D CA 0.127 54.286 54.000 0.265 0.000 0.839 132 D CB 0.355 41.243 40.800 0.147 0.000 0.963 132 D HN 0.450 nan 8.370 nan 0.000 0.506 133 R N -0.119 120.556 120.500 0.292 0.000 2.604 133 R HA 0.603 4.994 4.340 0.084 0.000 0.270 133 R C -2.356 174.147 176.300 0.338 0.000 1.052 133 R CA -0.911 55.349 56.100 0.267 0.000 0.902 133 R CB 2.487 32.789 30.300 0.004 0.000 1.233 133 R HN -0.031 nan 8.270 nan 0.000 0.455 134 V N 3.299 123.409 119.914 0.327 0.000 2.888 134 V HA 0.473 4.644 4.120 0.084 0.000 0.309 134 V C -1.691 174.668 176.094 0.443 0.000 1.114 134 V CA -0.438 62.075 62.300 0.355 0.000 0.940 134 V CB 2.457 34.348 31.823 0.113 0.000 1.021 134 V HN 0.873 nan 8.190 nan 0.000 0.426 135 Q N 3.877 123.964 119.800 0.478 0.000 2.325 135 Q HA 0.615 5.005 4.340 0.084 0.000 0.270 135 Q C -1.390 174.862 176.000 0.420 0.000 1.020 135 Q CA -0.634 55.438 55.803 0.449 0.000 0.785 135 Q CB 2.536 31.527 28.738 0.422 0.000 1.259 135 Q HN 0.649 nan 8.270 nan 0.000 0.452 136 V N 5.197 125.428 119.914 0.529 0.000 2.318 136 V HA 0.331 4.501 4.120 0.084 0.000 0.271 136 V C -0.313 175.935 176.094 0.257 0.000 1.030 136 V CA -0.355 62.139 62.300 0.324 0.000 0.844 136 V CB 0.649 32.570 31.823 0.163 0.000 1.015 136 V HN 0.647 nan 8.190 nan 0.000 0.460 137 I N 4.342 125.019 120.570 0.179 0.000 2.304 137 I HA 0.417 4.637 4.170 0.084 0.000 0.291 137 I C 0.412 176.586 176.117 0.096 0.000 1.018 137 I CA 0.568 61.959 61.300 0.150 0.000 1.260 137 I CB 1.446 39.520 38.000 0.125 0.000 1.390 137 I HN 0.536 nan 8.210 nan 0.000 0.475 138 S N 5.088 120.850 115.700 0.103 0.000 2.536 138 S HA 0.647 5.168 4.470 0.084 0.000 0.287 138 S C -0.875 173.770 174.600 0.075 0.000 1.101 138 S CA -0.694 57.538 58.200 0.054 0.000 0.950 138 S CB 1.245 64.449 63.200 0.006 0.000 1.056 138 S HN 0.450 nan 8.310 nan 0.000 0.481 139 K N 2.204 122.626 120.400 0.037 0.000 2.559 139 K HA 0.506 4.876 4.320 0.084 0.000 0.249 139 K C -0.762 175.848 176.600 0.016 0.000 0.958 139 K CA -0.307 56.006 56.287 0.042 0.000 0.901 139 K CB 1.375 33.893 32.500 0.030 0.000 1.124 139 K HN 0.470 nan 8.250 nan 0.000 0.437 140 S N 3.203 118.919 115.700 0.027 0.000 2.617 140 S HA 0.325 4.846 4.470 0.084 0.000 0.283 140 S C 0.602 175.210 174.600 0.013 0.000 1.189 140 S CA -0.536 57.665 58.200 0.001 0.000 1.036 140 S CB 0.810 64.005 63.200 -0.008 0.000 1.014 140 S HN 0.605 nan 8.310 nan 0.000 0.522 141 N N 2.371 121.072 118.700 0.002 0.000 2.205 141 N HA -0.078 4.712 4.740 0.084 0.000 0.186 141 N C 0.335 175.854 175.510 0.016 0.000 1.015 141 N CA 1.157 54.212 53.050 0.008 0.000 0.862 141 N CB -0.286 38.202 38.487 0.001 0.000 0.986 141 N HN 0.645 nan 8.380 nan 0.000 0.429 142 D N -0.103 120.304 120.400 0.013 0.000 2.319 142 D HA 0.067 4.757 4.640 0.084 0.000 0.230 142 D C -0.116 176.205 176.300 0.035 0.000 1.094 142 D CA 0.521 54.532 54.000 0.017 0.000 0.856 142 D CB 0.255 41.056 40.800 0.003 0.000 0.915 142 D HN 0.181 nan 8.370 nan 0.000 0.517 143 D N -0.633 119.802 120.400 0.058 0.000 2.692 143 D HA 0.092 4.782 4.640 0.084 0.000 0.290 143 D C -0.547 175.836 176.300 0.139 0.000 1.281 143 D CA -0.461 53.606 54.000 0.112 0.000 0.804 143 D CB 1.333 42.206 40.800 0.122 0.000 1.331 143 D HN -0.369 nan 8.370 nan 0.000 0.432 144 E N 0.222 120.549 120.200 0.211 0.000 2.397 144 E HA 0.127 4.527 4.350 0.084 0.000 0.254 144 E C -0.206 176.447 176.600 0.089 0.000 1.231 144 E CA -0.209 56.244 56.400 0.089 0.000 0.954 144 E CB 0.272 29.955 29.700 -0.028 0.000 1.024 144 E HN 0.337 nan 8.360 nan 0.000 0.481 145 Q N 0.567 120.332 119.800 -0.057 0.000 2.288 145 Q HA 0.179 4.570 4.340 0.084 0.000 0.258 145 Q C -1.388 174.513 176.000 -0.165 0.000 0.957 145 Q CA 0.054 55.844 55.803 -0.022 0.000 0.919 145 Q CB 0.296 29.020 28.738 -0.024 0.000 1.185 145 Q HN 0.340 nan 8.270 nan 0.000 0.408 146 Y N 2.732 123.070 120.300 0.063 0.000 2.524 146 Y HA 0.503 5.104 4.550 0.086 0.000 0.344 146 Y C -0.441 175.535 175.900 0.126 0.000 1.012 146 Y CA -0.899 57.257 58.100 0.093 0.000 1.068 146 Y CB 1.661 40.178 38.460 0.096 0.000 1.249 146 Y HN 0.490 nan 8.280 nan 0.000 0.468 147 I N 1.888 122.651 120.570 0.322 0.000 2.355 147 I HA 0.185 4.405 4.170 0.084 0.000 0.288 147 I C -1.237 175.107 176.117 0.380 0.000 0.999 147 I CA -0.481 60.997 61.300 0.296 0.000 1.163 147 I CB 1.034 39.161 38.000 0.212 0.000 1.316 147 I HN 0.564 nan 8.210 nan 0.000 0.454 148 W N 7.823 129.227 121.300 0.174 0.000 2.433 148 W HA 0.548 5.257 4.660 0.083 0.000 0.315 148 W C -0.517 176.129 176.519 0.212 0.000 1.087 148 W CA -0.317 57.133 57.345 0.175 0.000 1.205 148 W CB 1.109 30.590 29.460 0.035 0.000 1.288 148 W HN 0.483 nan 8.180 nan 0.000 0.504 149 E N 4.643 124.721 120.200 -0.202 0.000 2.293 149 E HA 0.552 4.953 4.350 0.084 0.000 0.270 149 E C -1.652 174.684 176.600 -0.439 0.000 0.879 149 E CA -0.717 55.588 56.400 -0.158 0.000 0.756 149 E CB 2.095 31.798 29.700 0.005 0.000 1.208 149 E HN 0.291 nan 8.360 nan 0.000 0.428 150 S N 2.392 117.982 115.700 -0.183 0.000 2.541 150 S HA 0.379 4.899 4.470 0.084 0.000 0.271 150 S C -1.256 173.516 174.600 0.286 0.000 1.133 150 S CA -0.733 57.507 58.200 0.068 0.000 0.876 150 S CB 0.857 64.200 63.200 0.238 0.000 1.105 150 S HN 0.634 nan 8.310 nan 0.000 0.470 151 N N 2.183 121.010 118.700 0.211 0.000 2.416 151 N HA 0.431 5.222 4.740 0.084 0.000 0.267 151 N C 0.484 175.994 175.510 0.000 0.000 1.294 151 N CA 0.158 53.313 53.050 0.176 0.000 0.891 151 N CB 0.445 38.972 38.487 0.067 0.000 1.238 151 N HN 1.269 nan 8.380 nan 0.000 0.508 152 A N -1.873 120.802 122.820 -0.243 0.000 3.153 152 A HA -0.105 4.266 4.320 0.084 0.000 0.265 152 A C 0.992 178.378 177.584 -0.330 0.000 1.212 152 A CA 1.050 52.656 52.037 -0.719 0.000 1.018 152 A CB -2.161 16.314 19.000 -0.876 0.000 1.130 152 A HN 0.795 nan 8.150 nan 0.000 0.873 153 G N -1.939 106.806 108.800 -0.092 0.000 2.621 153 G HA2 0.522 4.532 3.960 0.084 0.000 0.271 153 G HA3 0.522 4.532 3.960 0.084 0.000 0.271 153 G C 1.174 176.139 174.900 0.109 0.000 1.236 153 G CA 0.053 45.151 45.100 -0.003 0.000 0.958 153 G HN 1.410 nan 8.290 nan 0.000 0.512 154 G N -1.057 107.822 108.800 0.133 0.000 2.679 154 G HA2 0.278 4.288 3.960 0.084 0.000 0.212 154 G HA3 0.278 4.288 3.960 0.084 0.000 0.212 154 G C 0.758 175.909 174.900 0.418 0.000 1.137 154 G CA 1.223 46.471 45.100 0.246 0.000 0.787 154 G HN 1.077 nan 8.290 nan 0.000 0.534 155 S N -0.615 115.296 115.700 0.352 0.000 2.569 155 S HA 0.793 5.314 4.470 0.084 0.000 0.280 155 S C -0.820 173.852 174.600 0.120 0.000 1.111 155 S CA -1.124 57.149 58.200 0.121 0.000 0.887 155 S CB 2.095 65.266 63.200 -0.048 0.000 1.095 155 S HN 0.498 nan 8.310 nan 0.000 0.476 156 F N -0.839 118.975 119.950 -0.226 0.000 2.620 156 F HA 0.915 5.491 4.527 0.083 0.000 0.320 156 F C -0.320 175.358 175.800 -0.204 0.000 1.069 156 F CA -0.731 57.047 58.000 -0.370 0.000 0.953 156 F CB 1.300 39.751 39.000 -0.915 0.000 1.322 156 F HN 0.786 nan 8.300 nan 0.000 0.479 157 T N -0.679 113.869 114.554 -0.011 0.000 2.908 157 T HA 0.801 5.202 4.350 0.084 0.000 0.290 157 T C -1.449 173.398 174.700 0.244 0.000 1.034 157 T CA -0.818 61.333 62.100 0.086 0.000 1.010 157 T CB 1.653 70.532 68.868 0.019 0.000 1.068 157 T HN 0.742 nan 8.240 nan 0.000 0.481 158 V N 2.365 122.510 119.914 0.385 0.000 2.482 158 V HA 0.608 4.779 4.120 0.084 0.000 0.295 158 V C -0.394 175.931 176.094 0.385 0.000 1.026 158 V CA -0.592 61.962 62.300 0.425 0.000 0.856 158 V CB 1.895 33.978 31.823 0.433 0.000 1.001 158 V HN 1.212 nan 8.190 nan 0.000 0.424 159 T N 5.294 120.063 114.554 0.358 0.000 2.861 159 T HA 0.501 4.902 4.350 0.084 0.000 0.287 159 T C -0.530 174.295 174.700 0.208 0.000 1.003 159 T CA -0.524 61.733 62.100 0.262 0.000 0.977 159 T CB 1.795 70.751 68.868 0.147 0.000 0.996 159 T HN 0.456 nan 8.240 nan 0.000 0.448 160 L N 3.106 124.358 121.223 0.048 0.000 2.540 160 L HA 0.173 4.564 4.340 0.084 0.000 0.276 160 L C 0.197 176.941 176.870 -0.210 0.000 1.212 160 L CA 0.190 54.783 54.840 -0.412 0.000 0.893 160 L CB 0.074 41.964 42.059 -0.281 0.000 1.138 160 L HN 0.556 nan 8.230 nan 0.000 0.491 161 D N 4.903 125.149 120.400 -0.255 0.000 2.352 161 D HA 0.069 4.759 4.640 0.084 0.000 0.245 161 D C 0.340 176.595 176.300 -0.074 0.000 1.224 161 D CA 0.156 54.102 54.000 -0.091 0.000 0.879 161 D CB 0.622 41.395 40.800 -0.044 0.000 1.057 161 D HN 0.761 nan 8.370 nan 0.000 0.491 162 E N 2.615 122.794 120.200 -0.034 0.000 2.810 162 E HA 0.035 4.435 4.350 0.084 0.000 0.214 162 E C 0.396 176.997 176.600 0.001 0.000 0.980 162 E CA -0.088 56.299 56.400 -0.022 0.000 1.159 162 E CB -0.016 29.670 29.700 -0.024 0.000 1.047 162 E HN 0.242 nan 8.360 nan 0.000 0.484 163 V N -3.041 116.881 119.914 0.014 0.000 3.497 163 V HA 0.385 4.556 4.120 0.084 0.000 0.272 163 V C 0.194 176.311 176.094 0.038 0.000 1.474 163 V CA -0.364 61.954 62.300 0.029 0.000 1.025 163 V CB 0.024 31.871 31.823 0.040 0.000 0.820 163 V HN -0.002 nan 8.190 nan 0.000 0.437 164 N N 2.328 121.052 118.700 0.039 0.000 2.459 164 N HA 0.329 5.119 4.740 0.084 0.000 0.288 164 N C -0.375 175.156 175.510 0.035 0.000 1.186 164 N CA -0.331 52.747 53.050 0.046 0.000 0.917 164 N CB 1.421 39.945 38.487 0.062 0.000 1.219 164 N HN 0.717 nan 8.380 nan 0.000 0.525 165 E N 0.610 120.832 120.200 0.037 0.000 2.437 165 E HA 0.026 4.426 4.350 0.084 0.000 0.263 165 E C -0.467 176.153 176.600 0.033 0.000 1.030 165 E CA -0.224 56.195 56.400 0.032 0.000 0.934 165 E CB 0.623 30.343 29.700 0.034 0.000 0.943 165 E HN 0.116 nan 8.360 nan 0.000 0.444 166 R N 2.610 123.126 120.500 0.027 0.000 2.449 166 R HA 0.236 4.627 4.340 0.084 0.000 0.296 166 R C -0.116 176.207 176.300 0.038 0.000 1.047 166 R CA -0.170 55.946 56.100 0.026 0.000 1.018 166 R CB -0.104 30.208 30.300 0.020 0.000 0.962 166 R HN 0.579 nan 8.270 nan 0.000 0.428 167 I N 2.098 122.692 120.570 0.040 0.000 2.342 167 I HA 0.091 4.312 4.170 0.084 0.000 0.291 167 I C 1.697 177.840 176.117 0.042 0.000 1.010 167 I CA -0.077 61.252 61.300 0.050 0.000 1.308 167 I CB 1.742 39.766 38.000 0.040 0.000 1.400 167 I HN 0.702 nan 8.210 nan 0.000 0.488 168 G N 6.391 115.225 108.800 0.056 0.000 2.446 168 G HA2 -0.143 3.867 3.960 0.084 0.000 0.217 168 G HA3 -0.143 3.867 3.960 0.084 0.000 0.217 168 G C 0.796 175.712 174.900 0.027 0.000 1.168 168 G CA 0.561 45.688 45.100 0.045 0.000 0.771 168 G HN 0.606 nan 8.290 nan 0.000 0.551 169 R N -1.818 118.691 120.500 0.015 0.000 2.633 169 R HA 0.499 4.890 4.340 0.084 0.000 0.255 169 R C -0.394 175.872 176.300 -0.056 0.000 1.106 169 R CA 0.325 56.415 56.100 -0.016 0.000 0.959 169 R CB 0.686 30.972 30.300 -0.023 0.000 1.259 169 R HN 0.859 nan 8.270 nan 0.000 0.453 170 G N 0.948 109.708 108.800 -0.066 0.000 2.270 170 G HA2 0.026 4.037 3.960 0.084 0.000 0.268 170 G HA3 0.026 4.037 3.960 0.084 0.000 0.268 170 G C -1.522 173.332 174.900 -0.075 0.000 1.312 170 G CA -0.365 44.669 45.100 -0.111 0.000 1.050 170 G HN 0.599 nan 8.290 nan 0.000 0.474 171 T N 0.072 114.572 114.554 -0.090 0.000 2.916 171 T HA 0.671 5.071 4.350 0.084 0.000 0.305 171 T C -0.622 174.063 174.700 -0.026 0.000 1.119 171 T CA -0.349 61.720 62.100 -0.051 0.000 1.008 171 T CB 1.784 70.604 68.868 -0.080 0.000 1.129 171 T HN 0.662 nan 8.240 nan 0.000 0.480 172 I N 2.629 123.210 120.570 0.018 0.000 2.418 172 I HA 0.369 4.589 4.170 0.084 0.000 0.287 172 I C -1.167 174.987 176.117 0.060 0.000 1.008 172 I CA -0.859 60.463 61.300 0.038 0.000 1.104 172 I CB 1.654 39.687 38.000 0.055 0.000 1.264 172 I HN 0.295 nan 8.210 nan 0.000 0.438 173 L N 7.055 128.309 121.223 0.051 0.000 2.259 173 L HA 0.378 4.769 4.340 0.084 0.000 0.288 173 L C 0.261 177.157 176.870 0.043 0.000 1.051 173 L CA -0.027 54.859 54.840 0.077 0.000 0.824 173 L CB 0.734 42.827 42.059 0.057 0.000 1.206 173 L HN 0.462 nan 8.230 nan 0.000 0.429 174 R N 5.261 125.799 120.500 0.064 0.000 2.230 174 R HA 0.452 4.842 4.340 0.084 0.000 0.337 174 R C -1.251 174.990 176.300 -0.098 0.000 1.063 174 R CA -0.480 55.591 56.100 -0.047 0.000 0.935 174 R CB 0.252 30.543 30.300 -0.015 0.000 1.121 174 R HN 0.569 nan 8.270 nan 0.000 0.486 175 L N 5.517 126.640 121.223 -0.167 0.000 2.276 175 L HA 0.350 4.740 4.340 0.084 0.000 0.286 175 L C -0.566 176.143 176.870 -0.267 0.000 1.061 175 L CA -0.553 54.201 54.840 -0.142 0.000 0.807 175 L CB 0.794 42.766 42.059 -0.144 0.000 1.177 175 L HN 0.554 nan 8.230 nan 0.000 0.429 176 F N 3.994 123.930 119.950 -0.024 0.000 2.351 176 F HA 0.324 4.900 4.527 0.082 0.000 0.362 176 F C 0.533 176.321 175.800 -0.020 0.000 1.131 176 F CA -0.477 57.524 58.000 0.002 0.000 1.187 176 F CB 0.278 39.295 39.000 0.028 0.000 1.434 176 F HN 0.277 nan 8.300 nan 0.000 0.553 177 L N 3.303 124.547 121.223 0.035 0.000 2.514 177 L HA 0.018 4.408 4.340 0.084 0.000 0.280 177 L C 0.723 177.626 176.870 0.055 0.000 1.223 177 L CA 0.001 54.846 54.840 0.008 0.000 0.864 177 L CB 0.234 42.297 42.059 0.006 0.000 1.118 177 L HN 0.490 nan 8.230 nan 0.000 0.494 178 K N 1.498 121.920 120.400 0.036 0.000 2.276 178 K HA -0.007 4.363 4.320 0.084 0.000 0.259 178 K C 0.636 177.265 176.600 0.049 0.000 1.001 178 K CA -0.574 55.744 56.287 0.052 0.000 0.927 178 K CB 0.584 33.111 32.500 0.045 0.000 0.969 178 K HN 0.474 nan 8.250 nan 0.000 0.490 179 D N 1.540 121.968 120.400 0.047 0.000 2.265 179 D HA -0.155 4.536 4.640 0.084 0.000 0.208 179 D C 0.915 177.233 176.300 0.031 0.000 0.977 179 D CA 1.300 55.323 54.000 0.039 0.000 0.871 179 D CB 0.039 40.860 40.800 0.034 0.000 0.925 179 D HN 0.584 nan 8.370 nan 0.000 0.485 180 D N -0.546 119.875 120.400 0.035 0.000 2.349 180 D HA -0.062 4.629 4.640 0.084 0.000 0.214 180 D C 0.773 177.096 176.300 0.038 0.000 1.063 180 D CA 0.183 54.201 54.000 0.030 0.000 0.847 180 D CB 0.065 40.885 40.800 0.032 0.000 0.933 180 D HN 0.048 nan 8.370 nan 0.000 0.513 181 Q N 0.407 120.240 119.800 0.056 0.000 2.141 181 Q HA 0.274 4.665 4.340 0.084 0.000 0.248 181 Q C 1.518 177.574 176.000 0.094 0.000 0.834 181 Q CA -0.128 55.743 55.803 0.114 0.000 1.096 181 Q CB 0.992 29.830 28.738 0.167 0.000 1.189 181 Q HN 0.355 nan 8.270 nan 0.000 0.471 182 L N 0.859 122.095 121.223 0.023 0.000 2.622 182 L HA -0.093 4.298 4.340 0.084 0.000 0.233 182 L C 2.132 178.976 176.870 -0.044 0.000 1.156 182 L CA 0.757 55.604 54.840 0.012 0.000 0.866 182 L CB -0.288 41.775 42.059 0.007 0.000 0.980 182 L HN 0.328 nan 8.230 nan 0.000 0.448 183 E N -0.187 119.916 120.200 -0.161 0.000 2.274 183 E HA -0.224 4.176 4.350 0.084 0.000 0.194 183 E C 1.196 177.595 176.600 -0.334 0.000 0.996 183 E CA 1.002 57.230 56.400 -0.287 0.000 0.840 183 E CB -0.251 29.193 29.700 -0.428 0.000 0.772 183 E HN 0.483 nan 8.360 nan 0.000 0.491 184 Y N 0.779 121.121 120.300 0.070 0.000 2.502 184 Y HA 0.182 4.784 4.550 0.087 0.000 0.295 184 Y C 1.581 177.530 175.900 0.081 0.000 1.193 184 Y CA 0.292 58.463 58.100 0.119 0.000 1.295 184 Y CB 0.102 38.694 38.460 0.221 0.000 1.059 184 Y HN 0.055 nan 8.280 nan 0.000 0.514 185 L N -0.686 120.598 121.223 0.101 0.000 2.513 185 L HA 0.107 4.497 4.340 0.084 0.000 0.222 185 L C 0.327 177.220 176.870 0.039 0.000 1.096 185 L CA 0.246 55.126 54.840 0.067 0.000 0.857 185 L CB 0.105 42.185 42.059 0.035 0.000 1.026 185 L HN 0.058 nan 8.230 nan 0.000 0.469 186 E N 0.743 120.953 120.200 0.017 0.000 2.289 186 E HA -0.034 4.366 4.350 0.084 0.000 0.278 186 E C 0.627 177.238 176.600 0.018 0.000 1.032 186 E CA -0.122 56.279 56.400 0.002 0.000 0.854 186 E CB 1.360 31.043 29.700 -0.028 0.000 1.046 186 E HN 0.105 nan 8.360 nan 0.000 0.409 187 E N 3.688 123.897 120.200 0.015 0.000 2.058 187 E HA -0.320 4.080 4.350 0.084 0.000 0.194 187 E C 2.145 178.754 176.600 0.016 0.000 0.997 187 E CA 1.980 58.392 56.400 0.019 0.000 0.801 187 E CB 0.056 29.763 29.700 0.011 0.000 0.746 187 E HN 0.471 nan 8.360 nan 0.000 0.450 188 K N 1.210 121.613 120.400 0.005 0.000 2.032 188 K HA -0.188 4.183 4.320 0.084 0.000 0.209 188 K C 2.048 178.652 176.600 0.007 0.000 1.048 188 K CA 1.774 58.062 56.287 0.001 0.000 0.927 188 K CB -0.782 31.713 32.500 -0.008 0.000 0.712 188 K HN 0.080 nan 8.250 nan 0.000 0.441 189 R N 0.473 120.973 120.500 0.001 0.000 2.070 189 R HA 0.092 4.482 4.340 0.084 0.000 0.233 189 R C 2.244 178.588 176.300 0.074 0.000 1.137 189 R CA 1.788 57.892 56.100 0.005 0.000 0.945 189 R CB -0.738 29.519 30.300 -0.072 0.000 0.845 189 R HN 0.537 nan 8.270 nan 0.000 0.430 190 I N 0.545 121.172 120.570 0.094 0.000 2.151 190 I HA -0.334 3.886 4.170 0.084 0.000 0.243 190 I C 2.344 178.503 176.117 0.070 0.000 1.080 190 I CA 1.672 63.046 61.300 0.123 0.000 1.339 190 I CB -0.301 37.761 38.000 0.102 0.000 1.039 190 I HN 0.207 nan 8.210 nan 0.000 0.409 191 K N 0.765 121.191 120.400 0.042 0.000 2.032 191 K HA -0.254 4.116 4.320 0.084 0.000 0.209 191 K C 2.031 178.639 176.600 0.013 0.000 1.048 191 K CA 2.115 58.414 56.287 0.020 0.000 0.927 191 K CB -0.129 32.376 32.500 0.009 0.000 0.712 191 K HN 0.532 nan 8.250 nan 0.000 0.441 192 E N -0.071 120.141 120.200 0.021 0.000 2.152 192 E HA -0.132 4.269 4.350 0.084 0.000 0.192 192 E C 1.775 178.389 176.600 0.023 0.000 0.983 192 E CA 1.168 57.574 56.400 0.010 0.000 0.818 192 E CB -0.144 29.563 29.700 0.012 0.000 0.758 192 E HN 0.014 nan 8.360 nan 0.000 0.467 193 V N 1.521 121.481 119.914 0.076 0.000 2.358 193 V HA -0.213 3.957 4.120 0.084 0.000 0.246 193 V C 2.381 178.524 176.094 0.081 0.000 1.047 193 V CA 1.497 63.875 62.300 0.129 0.000 1.035 193 V CB -0.400 31.529 31.823 0.177 0.000 0.658 193 V HN 0.278 nan 8.190 nan 0.000 0.452 194 I N -0.236 120.352 120.570 0.030 0.000 2.179 194 I HA -0.234 3.986 4.170 0.084 0.000 0.242 194 I C 2.513 178.615 176.117 -0.026 0.000 1.088 194 I CA 1.621 62.922 61.300 0.001 0.000 1.357 194 I CB -0.410 37.587 38.000 -0.005 0.000 1.051 194 I HN 0.251 nan 8.210 nan 0.000 0.409 195 K N 0.278 120.652 120.400 -0.044 0.000 2.148 195 K HA -0.164 4.206 4.320 0.084 0.000 0.204 195 K C 2.243 178.771 176.600 -0.121 0.000 1.050 195 K CA 0.976 57.214 56.287 -0.082 0.000 0.942 195 K CB -0.211 32.246 32.500 -0.071 0.000 0.724 195 K HN 0.231 nan 8.250 nan 0.000 0.446 196 R N 0.496 120.908 120.500 -0.146 0.000 2.066 196 R HA -0.102 4.289 4.340 0.084 0.000 0.232 196 R C 1.801 177.863 176.300 -0.396 0.000 1.131 196 R CA 1.383 57.302 56.100 -0.302 0.000 0.955 196 R CB 0.091 30.141 30.300 -0.417 0.000 0.851 196 R HN 0.331 nan 8.270 nan 0.000 0.432 197 H N -1.915 117.140 119.070 -0.025 0.000 2.740 197 H HA 0.283 4.891 4.556 0.086 0.000 0.265 197 H C 0.230 175.545 175.328 -0.022 0.000 0.978 197 H CA 0.246 56.284 56.048 -0.016 0.000 1.198 197 H CB 1.061 30.809 29.762 -0.023 0.000 1.467 197 H HN 0.070 nan 8.280 nan 0.000 0.511 198 S N 1.045 116.770 115.700 0.042 0.000 2.457 198 S HA 0.044 4.565 4.470 0.084 0.000 0.237 198 S C 1.428 175.984 174.600 -0.074 0.000 1.213 198 S CA -0.306 57.900 58.200 0.009 0.000 1.218 198 S CB 1.095 64.299 63.200 0.007 0.000 0.922 198 S HN 0.432 nan 8.310 nan 0.000 0.488 199 E N 1.146 121.246 120.200 -0.167 0.000 2.106 199 E HA -0.085 4.316 4.350 0.084 0.000 0.192 199 E C -0.597 175.653 176.600 -0.583 0.000 0.984 199 E CA 1.082 57.224 56.400 -0.430 0.000 0.806 199 E CB 0.114 29.426 29.700 -0.648 0.000 0.750 199 E HN 0.475 nan 8.360 nan 0.000 0.458 200 F N 1.353 121.299 119.950 -0.008 0.000 2.344 200 F HA 0.318 4.895 4.527 0.083 0.000 0.344 200 F C -0.783 175.005 175.800 -0.019 0.000 1.140 200 F CA -0.574 57.416 58.000 -0.018 0.000 1.256 200 F CB 1.308 40.297 39.000 -0.017 0.000 1.573 200 F HN -0.245 nan 8.300 nan 0.000 0.547 201 V N 1.794 121.748 119.914 0.067 0.000 2.487 201 V HA 0.460 4.631 4.120 0.084 0.000 0.298 201 V C 0.819 176.884 176.094 -0.048 0.000 1.028 201 V CA -0.628 61.699 62.300 0.045 0.000 0.860 201 V CB 1.611 33.472 31.823 0.064 0.000 0.991 201 V HN 0.658 nan 8.190 nan 0.000 0.427 202 A N 4.200 126.896 122.820 -0.206 0.000 2.172 202 A HA 0.061 4.431 4.320 0.084 0.000 0.216 202 A C 0.450 177.635 177.584 -0.664 0.000 1.154 202 A CA 1.163 52.911 52.037 -0.481 0.000 0.701 202 A CB -0.241 18.340 19.000 -0.698 0.000 0.789 202 A HN 0.709 nan 8.150 nan 0.000 0.465 203 Y N -0.387 119.931 120.300 0.030 0.000 2.446 203 Y HA 0.474 5.074 4.550 0.083 0.000 0.338 203 Y C -2.233 173.696 175.900 0.047 0.000 1.055 203 Y CA -3.390 54.732 58.100 0.037 0.000 1.101 203 Y CB 0.683 39.156 38.460 0.022 0.000 1.221 203 Y HN -0.029 nan 8.280 nan 0.000 0.460 204 P HA 0.118 nan 4.420 nan 0.000 0.267 204 P C -0.624 176.778 177.300 0.169 0.000 1.205 204 P CA 0.464 63.652 63.100 0.148 0.000 0.765 204 P CB 0.847 32.632 31.700 0.142 0.000 0.828 205 I N 3.663 124.297 120.570 0.108 0.000 2.328 205 I HA 0.185 4.406 4.170 0.084 0.000 0.287 205 I C 0.611 176.775 176.117 0.077 0.000 1.012 205 I CA -0.443 60.917 61.300 0.100 0.000 1.195 205 I CB 0.879 38.915 38.000 0.060 0.000 1.350 205 I HN 0.198 nan 8.210 nan 0.000 0.464 206 Q N 5.799 125.657 119.800 0.096 0.000 2.256 206 Q HA 0.576 4.966 4.340 0.084 0.000 0.257 206 Q C -1.038 174.988 176.000 0.043 0.000 0.936 206 Q CA -0.869 54.964 55.803 0.051 0.000 0.903 206 Q CB 2.754 31.504 28.738 0.020 0.000 1.263 206 Q HN 0.411 nan 8.270 nan 0.000 0.440 207 L N 2.661 123.898 121.223 0.023 0.000 2.313 207 L HA 0.424 4.814 4.340 0.084 0.000 0.283 207 L C -1.261 175.615 176.870 0.011 0.000 1.013 207 L CA -0.646 54.207 54.840 0.023 0.000 0.816 207 L CB 1.840 43.911 42.059 0.021 0.000 1.236 207 L HN 0.455 nan 8.230 nan 0.000 0.419 208 V N 6.278 126.199 119.914 0.012 0.000 2.348 208 V HA 0.417 4.588 4.120 0.084 0.000 0.270 208 V C -0.190 175.907 176.094 0.005 0.000 1.037 208 V CA -0.502 61.800 62.300 0.002 0.000 0.872 208 V CB 1.340 33.164 31.823 0.002 0.000 1.002 208 V HN 0.542 nan 8.190 nan 0.000 0.464 209 V N 4.178 124.092 119.914 0.001 0.000 2.459 209 V HA 0.443 4.614 4.120 0.084 0.000 0.295 209 V C 0.308 176.401 176.094 -0.001 0.000 1.029 209 V CA -0.404 61.897 62.300 0.002 0.000 0.874 209 V CB 2.140 33.964 31.823 0.001 0.000 0.985 209 V HN 0.861 nan 8.190 nan 0.000 0.438 210 T N 5.456 120.011 114.554 0.001 0.000 2.756 210 T HA 0.555 4.956 4.350 0.084 0.000 0.290 210 T C -0.417 174.283 174.700 -0.000 0.000 0.985 210 T CA -0.728 61.371 62.100 -0.000 0.000 0.955 210 T CB 0.666 69.534 68.868 0.001 0.000 0.930 210 T HN 0.718 nan 8.240 nan 0.000 0.451 211 K N 1.787 122.186 120.400 -0.002 0.000 2.324 211 K HA 0.511 4.882 4.320 0.084 0.000 0.253 211 K C -0.445 176.154 176.600 -0.002 0.000 0.932 211 K CA -0.921 55.365 56.287 -0.002 0.000 0.799 211 K CB 1.693 34.191 32.500 -0.003 0.000 1.154 211 K HN 0.416 nan 8.250 nan 0.000 0.425 212 E N 2.355 122.554 120.200 -0.001 0.000 2.366 212 E HA 0.067 4.467 4.350 0.084 0.000 0.266 212 E C -0.604 175.995 176.600 -0.002 0.000 1.015 212 E CA -0.485 55.915 56.400 -0.001 0.000 0.906 212 E CB 0.676 30.376 29.700 -0.000 0.000 0.979 212 E HN 0.412 nan 8.360 nan 0.000 0.443 213 V N 5.553 125.466 119.914 -0.002 0.000 2.493 213 V HA -0.089 4.081 4.120 0.084 0.000 0.292 213 V C 0.247 176.340 176.094 -0.002 0.000 1.016 213 V CA 0.015 62.313 62.300 -0.002 0.000 1.097 213 V CB 0.394 32.216 31.823 -0.002 0.000 0.947 213 V HN 0.753 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 4.400 4.350 0.084 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