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 3fyu_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQLFDLSLEE LKKYKPKKTA RPDFSDFWKK SLEELRQVEA EPTLESYDYP DATA SEQUENCE VKGVKVYRLT YQSFGHSKIE GFYAVPDQTG PHPALVRFHG YNASYDGGIH DATA SEQUENCE DIVNWALHGY ATFGMLVRGQ GGSEDTSVTP GGHALGWMTK GILSKDTYYY DATA SEQUENCE RGVYLDAVRA LEVIQSFPEV DEHRIGVIGG XQGGALAIAA AALSDIPKVV DATA SEQUENCE VADYPYLSNF ERAVDVALEQ PYLEINSYFR RNSDPKVEEK AFETLSYFDL DATA SEQUENCE INLAGWVKQP TLMAIGLIDK ITPPSTVFAA YNHLETDKDL KVYRYFGHEF DATA SEQUENCE IPAFQTEKLS FLQKHLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 Q N 0.427 120.252 119.800 0.042 0.000 2.445 2 Q HA 0.825 5.165 4.340 0.001 0.000 0.281 2 Q C -1.193 174.894 176.000 0.145 0.000 1.101 2 Q CA -0.761 55.089 55.803 0.078 0.000 0.833 2 Q CB 1.334 30.110 28.738 0.062 0.000 1.416 2 Q HN 0.547 nan 8.270 nan 0.000 0.451 3 L N 2.550 123.851 121.223 0.130 0.000 2.516 3 L HA 0.004 4.345 4.340 0.001 0.000 0.288 3 L C 0.651 177.678 176.870 0.262 0.000 1.246 3 L CA 1.368 56.299 54.840 0.152 0.000 0.844 3 L CB -0.490 41.589 42.059 0.034 0.000 1.106 3 L HN 0.918 nan 8.230 nan 0.000 0.509 4 F N -2.153 117.780 119.950 -0.027 0.000 2.656 4 F HA 0.299 4.826 4.527 0.001 0.000 0.384 4 F C 0.543 176.317 175.800 -0.044 0.000 0.822 4 F CA -0.585 57.398 58.000 -0.028 0.000 0.994 4 F CB -0.314 38.678 39.000 -0.013 0.000 1.019 4 F HN 0.377 nan 8.300 nan 0.000 0.611 5 D N 1.926 121.575 120.400 -1.253 0.000 2.348 5 D HA 0.261 4.902 4.640 0.001 0.000 0.272 5 D C 0.371 176.387 176.300 -0.473 0.000 1.237 5 D CA -0.058 53.386 54.000 -0.926 0.000 1.042 5 D CB 0.585 40.803 40.800 -0.971 0.000 1.117 5 D HN 0.145 nan 8.370 nan 0.000 0.548 6 L N 0.390 121.362 121.223 -0.419 0.000 2.482 6 L HA 0.023 4.364 4.340 0.001 0.000 0.273 6 L C 1.150 177.840 176.870 -0.299 0.000 1.228 6 L CA -0.205 54.437 54.840 -0.330 0.000 0.827 6 L CB 0.293 42.129 42.059 -0.371 0.000 1.099 6 L HN 0.376 nan 8.230 nan 0.000 0.494 7 S N 1.313 116.875 115.700 -0.231 0.000 2.580 7 S HA 0.018 4.489 4.470 0.001 0.000 0.266 7 S C 0.842 175.294 174.600 -0.247 0.000 1.354 7 S CA -0.617 57.465 58.200 -0.195 0.000 1.008 7 S CB 0.800 63.916 63.200 -0.140 0.000 0.898 7 S HN 0.554 nan 8.310 nan 0.000 0.555 8 L N 1.033 122.131 121.223 -0.209 0.000 2.079 8 L HA -0.060 4.281 4.340 0.001 0.000 0.210 8 L C 2.548 179.281 176.870 -0.228 0.000 1.081 8 L CA 2.341 57.038 54.840 -0.239 0.000 0.752 8 L CB -1.285 40.697 42.059 -0.129 0.000 0.896 8 L HN 1.025 nan 8.230 nan 0.000 0.433 9 E N -0.538 119.571 120.200 -0.151 0.000 2.085 9 E HA -0.267 4.083 4.350 0.001 0.000 0.194 9 E C 1.929 178.450 176.600 -0.131 0.000 0.994 9 E CA 1.677 58.011 56.400 -0.110 0.000 0.801 9 E CB -0.076 29.578 29.700 -0.078 0.000 0.743 9 E HN 0.703 nan 8.360 nan 0.000 0.453 10 E N 0.359 120.460 120.200 -0.165 0.000 2.072 10 E HA -0.136 4.215 4.350 0.001 0.000 0.190 10 E C 2.336 178.814 176.600 -0.204 0.000 0.982 10 E CA 0.812 57.119 56.400 -0.154 0.000 0.803 10 E CB -0.045 29.555 29.700 -0.167 0.000 0.755 10 E HN 0.294 nan 8.360 nan 0.000 0.453 11 L N 1.187 122.167 121.223 -0.405 0.000 2.043 11 L HA -0.250 4.091 4.340 0.001 0.000 0.212 11 L C 2.296 178.836 176.870 -0.549 0.000 1.075 11 L CA 1.411 55.813 54.840 -0.730 0.000 0.752 11 L CB -0.421 40.740 42.059 -1.498 0.000 0.891 11 L HN 0.057 nan 8.230 nan 0.000 0.432 12 K N 0.067 120.273 120.400 -0.324 0.000 2.280 12 K HA -0.164 4.156 4.320 0.001 0.000 0.202 12 K C 1.736 178.396 176.600 0.101 0.000 1.047 12 K CA 1.143 57.482 56.287 0.087 0.000 0.942 12 K CB -0.019 32.529 32.500 0.080 0.000 0.739 12 K HN 0.317 nan 8.250 nan 0.000 0.457 13 K N -0.452 119.962 120.400 0.024 0.000 2.358 13 K HA 0.023 4.343 4.320 0.001 0.000 0.197 13 K C -0.281 176.347 176.600 0.047 0.000 1.025 13 K CA -0.287 56.015 56.287 0.024 0.000 1.104 13 K CB 0.354 32.853 32.500 -0.001 0.000 0.855 13 K HN -0.002 nan 8.250 nan 0.000 0.531 14 Y N 3.112 123.375 120.300 -0.063 0.000 2.637 14 Y HA 0.014 4.564 4.550 0.001 0.000 0.350 14 Y C -0.331 175.546 175.900 -0.037 0.000 1.069 14 Y CA -0.070 57.997 58.100 -0.056 0.000 1.397 14 Y CB 0.140 38.557 38.460 -0.070 0.000 1.163 14 Y HN -0.235 nan 8.280 nan 0.000 0.527 15 K N 9.358 129.434 120.400 -0.540 0.000 2.814 15 K HA 0.312 4.633 4.320 0.001 0.000 0.205 15 K C -2.951 173.345 176.600 -0.505 0.000 1.093 15 K CA -1.774 54.165 56.287 -0.580 0.000 1.035 15 K CB 0.743 32.977 32.500 -0.445 0.000 1.220 15 K HN 0.417 nan 8.250 nan 0.000 0.576 16 P HA 0.015 nan 4.420 nan 0.000 0.269 16 P C -0.905 176.379 177.300 -0.027 0.000 1.209 16 P CA -0.106 62.827 63.100 -0.278 0.000 0.776 16 P CB 0.799 32.337 31.700 -0.270 0.000 0.876 17 K N 2.271 122.639 120.400 -0.055 0.000 2.448 17 K HA 0.052 4.372 4.320 0.001 0.000 0.278 17 K C 0.676 177.214 176.600 -0.104 0.000 1.009 17 K CA 0.042 56.301 56.287 -0.046 0.000 0.995 17 K CB 0.277 32.739 32.500 -0.063 0.000 0.917 17 K HN 0.342 nan 8.250 nan 0.000 0.481 18 K N 0.965 121.266 120.400 -0.164 0.000 2.469 18 K HA -0.062 4.258 4.320 0.001 0.000 0.274 18 K C 1.049 177.501 176.600 -0.246 0.000 0.983 18 K CA 0.565 56.661 56.287 -0.317 0.000 0.974 18 K CB 0.303 32.581 32.500 -0.371 0.000 0.913 18 K HN 0.699 nan 8.250 nan 0.000 0.493 19 T N -2.150 112.240 114.554 -0.273 0.000 3.085 19 T HA 0.237 4.587 4.350 0.001 0.000 0.264 19 T C 0.524 175.059 174.700 -0.275 0.000 1.019 19 T CA -0.537 61.437 62.100 -0.210 0.000 0.910 19 T CB 0.382 69.172 68.868 -0.131 0.000 1.059 19 T HN 0.532 nan 8.240 nan 0.000 0.542 20 A N 2.072 124.648 122.820 -0.407 0.000 2.546 20 A HA 0.531 4.851 4.320 0.001 0.000 0.243 20 A C 0.534 177.947 177.584 -0.286 0.000 1.063 20 A CA -0.280 51.453 52.037 -0.507 0.000 0.757 20 A CB 0.071 18.527 19.000 -0.907 0.000 0.991 20 A HN 0.404 nan 8.150 nan 0.000 0.503 21 R N 2.358 122.694 120.500 -0.273 0.000 2.637 21 R HA 0.344 4.685 4.340 0.001 0.000 0.269 21 R C -1.710 174.610 176.300 0.034 0.000 1.089 21 R CA -1.761 54.267 56.100 -0.119 0.000 1.177 21 R CB -0.285 29.944 30.300 -0.118 0.000 1.091 21 R HN 0.448 nan 8.270 nan 0.000 0.540 22 P HA -0.108 nan 4.420 nan 0.000 0.221 22 P C -0.264 177.139 177.300 0.170 0.000 1.145 22 P CA 1.246 64.405 63.100 0.100 0.000 0.795 22 P CB 0.160 31.902 31.700 0.070 0.000 0.775 23 D N -2.217 118.314 120.400 0.219 0.000 2.427 23 D HA -0.006 4.634 4.640 0.001 0.000 0.224 23 D C 1.287 177.821 176.300 0.389 0.000 1.157 23 D CA -0.652 53.503 54.000 0.257 0.000 0.828 23 D CB -0.975 39.948 40.800 0.205 0.000 0.974 23 D HN 0.072 nan 8.370 nan 0.000 0.498 24 F N 3.041 123.146 119.950 0.259 0.000 2.011 24 F HA -0.271 4.256 4.527 0.001 0.000 0.296 24 F C 2.404 178.513 175.800 0.515 0.000 1.144 24 F CA 2.649 60.849 58.000 0.333 0.000 1.185 24 F CB -0.491 38.591 39.000 0.136 0.000 0.961 24 F HN 0.076 nan 8.300 nan 0.000 0.485 25 S N -0.949 115.114 115.700 0.606 0.000 2.419 25 S HA -0.229 4.242 4.470 0.001 0.000 0.233 25 S C 1.740 176.515 174.600 0.293 0.000 1.016 25 S CA 1.340 59.898 58.200 0.597 0.000 0.974 25 S CB -0.840 62.706 63.200 0.575 0.000 0.786 25 S HN 0.604 nan 8.310 nan 0.000 0.492 26 D N 0.815 121.352 120.400 0.228 0.000 2.144 26 D HA -0.093 4.547 4.640 0.001 0.000 0.200 26 D C 1.543 177.876 176.300 0.054 0.000 0.978 26 D CA 0.869 54.942 54.000 0.123 0.000 0.833 26 D CB -0.376 40.495 40.800 0.119 0.000 0.961 26 D HN 0.394 nan 8.370 nan 0.000 0.470 27 F N -0.537 119.334 119.950 -0.131 0.000 2.102 27 F HA -0.055 4.473 4.527 0.000 0.000 0.298 27 F C 1.604 177.136 175.800 -0.446 0.000 1.105 27 F CA 1.394 59.160 58.000 -0.389 0.000 1.239 27 F CB -0.666 37.926 39.000 -0.679 0.000 0.991 27 F HN 0.048 nan 8.300 nan 0.000 0.474 28 W N 0.996 122.128 121.300 -0.280 0.000 2.467 28 W HA -0.041 4.620 4.660 0.001 0.000 0.275 28 W C 2.612 178.984 176.519 -0.245 0.000 1.239 28 W CA 0.967 58.110 57.345 -0.337 0.000 1.266 28 W CB -0.269 29.161 29.460 -0.049 0.000 1.112 28 W HN -0.063 nan 8.180 nan 0.000 0.576 29 K N 1.186 121.603 120.400 0.029 0.000 2.025 29 K HA -0.178 4.142 4.320 0.001 0.000 0.207 29 K C 1.820 178.375 176.600 -0.074 0.000 1.049 29 K CA 1.345 57.624 56.287 -0.013 0.000 0.933 29 K CB -0.155 32.343 32.500 -0.005 0.000 0.714 29 K HN 0.047 nan 8.250 nan 0.000 0.438 30 K N 0.164 120.481 120.400 -0.138 0.000 2.057 30 K HA -0.066 4.254 4.320 0.001 0.000 0.207 30 K C 2.231 178.711 176.600 -0.201 0.000 1.049 30 K CA 1.601 57.798 56.287 -0.150 0.000 0.931 30 K CB -0.042 32.364 32.500 -0.156 0.000 0.714 30 K HN 0.066 nan 8.250 nan 0.000 0.440 31 S N 1.590 117.049 115.700 -0.400 0.000 2.368 31 S HA -0.099 4.371 4.470 0.001 0.000 0.225 31 S C 1.941 176.456 174.600 -0.143 0.000 1.030 31 S CA 1.071 59.019 58.200 -0.419 0.000 0.999 31 S CB -0.228 62.486 63.200 -0.811 0.000 0.844 31 S HN 0.196 nan 8.310 nan 0.000 0.459 32 L N 1.086 122.276 121.223 -0.054 0.000 2.131 32 L HA -0.117 4.223 4.340 0.001 0.000 0.210 32 L C 2.701 179.569 176.870 -0.003 0.000 1.092 32 L CA 1.188 56.032 54.840 0.007 0.000 0.759 32 L CB -0.421 41.649 42.059 0.018 0.000 0.903 32 L HN 0.257 nan 8.230 nan 0.000 0.435 33 E N 0.731 120.918 120.200 -0.022 0.000 2.106 33 E HA -0.215 4.135 4.350 0.001 0.000 0.192 33 E C 1.929 178.535 176.600 0.011 0.000 0.984 33 E CA 1.392 57.785 56.400 -0.012 0.000 0.806 33 E CB 0.016 29.703 29.700 -0.022 0.000 0.750 33 E HN 0.430 nan 8.360 nan 0.000 0.458 34 E N -0.265 119.954 120.200 0.032 0.000 2.150 34 E HA -0.149 4.202 4.350 0.001 0.000 0.193 34 E C 2.020 178.682 176.600 0.103 0.000 0.985 34 E CA 0.859 57.310 56.400 0.085 0.000 0.814 34 E CB -0.167 29.652 29.700 0.197 0.000 0.752 34 E HN 0.228 nan 8.360 nan 0.000 0.466 35 L N 1.446 122.743 121.223 0.124 0.000 2.027 35 L HA -0.131 4.210 4.340 0.001 0.000 0.206 35 L C 2.347 179.238 176.870 0.036 0.000 1.074 35 L CA 1.729 56.638 54.840 0.116 0.000 0.745 35 L CB -0.360 41.763 42.059 0.107 0.000 0.898 35 L HN -0.109 nan 8.230 nan 0.000 0.433 36 R N -0.636 119.875 120.500 0.019 0.000 2.139 36 R HA -0.208 4.132 4.340 0.001 0.000 0.243 36 R C 2.139 178.436 176.300 -0.005 0.000 1.145 36 R CA 1.816 57.916 56.100 -0.001 0.000 0.976 36 R CB -0.193 30.103 30.300 -0.007 0.000 0.866 36 R HN 0.595 nan 8.270 nan 0.000 0.449 37 Q N -0.459 119.339 119.800 -0.004 0.000 2.488 37 Q HA 0.023 4.363 4.340 0.001 0.000 0.211 37 Q C -0.409 175.580 176.000 -0.017 0.000 0.967 37 Q CA 0.265 56.065 55.803 -0.005 0.000 0.926 37 Q CB 0.638 29.375 28.738 -0.001 0.000 0.992 37 Q HN 0.075 nan 8.270 nan 0.000 0.506 38 V N 2.224 122.108 119.914 -0.050 0.000 2.328 38 V HA 0.108 4.228 4.120 0.001 0.000 0.278 38 V C -0.015 176.079 176.094 -0.000 0.000 1.021 38 V CA -0.702 61.553 62.300 -0.074 0.000 0.838 38 V CB 1.429 33.118 31.823 -0.223 0.000 0.999 38 V HN 0.092 nan 8.190 nan 0.000 0.447 39 E N 2.934 123.158 120.200 0.039 0.000 2.417 39 E HA 0.131 4.482 4.350 0.001 0.000 0.261 39 E C 1.209 177.836 176.600 0.045 0.000 1.000 39 E CA 0.449 56.870 56.400 0.034 0.000 0.919 39 E CB 1.481 31.206 29.700 0.042 0.000 0.955 39 E HN 0.749 nan 8.360 nan 0.000 0.455 40 A N 4.351 127.185 122.820 0.023 0.000 1.883 40 A HA -0.234 4.086 4.320 0.001 0.000 0.217 40 A C 0.704 178.333 177.584 0.076 0.000 1.186 40 A CA 1.502 53.562 52.037 0.040 0.000 0.624 40 A CB -0.479 18.491 19.000 -0.050 0.000 0.822 40 A HN 0.864 nan 8.150 nan 0.000 0.444 41 E N -0.792 119.436 120.200 0.047 0.000 2.238 41 E HA -0.156 4.194 4.350 0.001 0.000 0.219 41 E C -2.118 174.524 176.600 0.071 0.000 1.275 41 E CA 0.274 56.705 56.400 0.053 0.000 0.714 41 E CB -1.625 28.109 29.700 0.056 0.000 1.154 41 E HN 0.662 nan 8.360 nan 0.000 0.363 42 P HA -0.023 nan 4.420 nan 0.000 0.270 42 P C -0.097 177.249 177.300 0.076 0.000 1.223 42 P CA 0.379 63.541 63.100 0.103 0.000 0.785 42 P CB 1.057 32.811 31.700 0.090 0.000 0.923 43 T N -0.788 113.809 114.554 0.072 0.000 2.909 43 T HA 0.591 4.941 4.350 0.001 0.000 0.299 43 T C -1.044 173.681 174.700 0.042 0.000 1.073 43 T CA -0.814 61.315 62.100 0.048 0.000 0.999 43 T CB 1.239 70.137 68.868 0.049 0.000 1.098 43 T HN 0.176 nan 8.240 nan 0.000 0.477 44 L N 1.816 123.054 121.223 0.025 0.000 2.376 44 L HA 0.618 4.958 4.340 0.001 0.000 0.275 44 L C -0.506 176.447 176.870 0.139 0.000 0.987 44 L CA -0.527 54.333 54.840 0.034 0.000 0.828 44 L CB 1.585 43.550 42.059 -0.156 0.000 1.249 44 L HN 0.987 nan 8.230 nan 0.000 0.409 45 E N 2.486 122.829 120.200 0.238 0.000 2.191 45 E HA 0.459 4.810 4.350 0.001 0.000 0.263 45 E C -0.676 176.143 176.600 0.365 0.000 0.881 45 E CA -0.502 56.051 56.400 0.255 0.000 0.757 45 E CB 1.429 31.244 29.700 0.191 0.000 1.147 45 E HN 0.635 nan 8.360 nan 0.000 0.414 46 S N 3.912 119.802 115.700 0.316 0.000 2.568 46 S HA 0.038 4.508 4.470 0.001 0.000 0.282 46 S C -0.640 174.070 174.600 0.182 0.000 1.338 46 S CA -0.229 58.044 58.200 0.122 0.000 1.045 46 S CB 0.381 63.581 63.200 0.000 0.000 0.873 46 S HN 0.548 nan 8.310 nan 0.000 0.516 47 Y N 1.324 121.599 120.300 -0.041 0.000 2.373 47 Y HA 0.355 4.905 4.550 0.001 0.000 0.336 47 Y C -0.884 175.015 175.900 -0.003 0.000 0.979 47 Y CA -1.014 57.119 58.100 0.055 0.000 1.080 47 Y CB 1.402 39.982 38.460 0.200 0.000 1.190 47 Y HN 0.727 nan 8.280 nan 0.000 0.446 48 D N 4.822 125.012 120.400 -0.350 0.000 2.389 48 D HA 0.105 4.745 4.640 0.001 0.000 0.247 48 D C -1.338 174.846 176.300 -0.193 0.000 1.128 48 D CA 0.994 54.849 54.000 -0.243 0.000 0.884 48 D CB 0.902 41.559 40.800 -0.238 0.000 1.194 48 D HN 0.585 nan 8.370 nan 0.000 0.441 49 Y N 2.218 122.420 120.300 -0.163 0.000 2.482 49 Y HA 0.219 4.769 4.550 0.001 0.000 0.334 49 Y C -2.298 173.562 175.900 -0.068 0.000 1.091 49 Y CA -1.850 56.192 58.100 -0.096 0.000 1.027 49 Y CB 2.135 40.569 38.460 -0.043 0.000 1.306 49 Y HN 0.170 nan 8.280 nan 0.000 0.446 50 P HA 0.133 nan 4.420 nan 0.000 0.244 50 P C -1.030 176.249 177.300 -0.036 0.000 1.723 50 P CA 0.552 63.520 63.100 -0.219 0.000 1.110 50 P CB 0.333 31.854 31.700 -0.299 0.000 1.972 51 V N 1.597 121.594 119.914 0.137 0.000 3.049 51 V HA 0.473 4.593 4.120 0.001 0.000 0.309 51 V C -1.017 175.119 176.094 0.070 0.000 1.148 51 V CA -1.077 61.320 62.300 0.161 0.000 0.990 51 V CB 3.210 35.206 31.823 0.290 0.000 1.039 51 V HN 0.235 nan 8.190 nan 0.000 0.430 52 K N 3.250 123.672 120.400 0.037 0.000 2.221 52 K HA 0.667 4.987 4.320 0.001 0.000 0.258 52 K C 0.589 177.189 176.600 0.001 0.000 0.944 52 K CA 0.366 56.659 56.287 0.010 0.000 0.823 52 K CB 1.463 33.963 32.500 -0.000 0.000 1.113 52 K HN 1.601 nan 8.250 nan 0.000 0.431 53 G N 1.220 110.015 108.800 -0.008 0.000 2.157 53 G HA2 -0.190 3.771 3.960 0.001 0.000 0.248 53 G HA3 -0.190 3.771 3.960 0.001 0.000 0.248 53 G C -0.592 174.290 174.900 -0.030 0.000 0.979 53 G CA 0.125 45.215 45.100 -0.017 0.000 0.650 53 G HN 0.500 nan 8.290 nan 0.000 0.529 54 V N -0.033 119.863 119.914 -0.030 0.000 2.888 54 V HA 0.588 4.709 4.120 0.001 0.000 0.309 54 V C -0.279 175.775 176.094 -0.067 0.000 1.114 54 V CA -1.095 61.172 62.300 -0.055 0.000 0.940 54 V CB 2.132 33.919 31.823 -0.060 0.000 1.021 54 V HN 0.260 nan 8.190 nan 0.000 0.426 55 K N 2.736 123.082 120.400 -0.090 0.000 2.274 55 K HA 0.759 5.079 4.320 0.001 0.000 0.262 55 K C -1.168 175.278 176.600 -0.256 0.000 0.961 55 K CA -0.550 55.630 56.287 -0.179 0.000 0.833 55 K CB 2.234 34.663 32.500 -0.117 0.000 1.102 55 K HN 0.439 nan 8.250 nan 0.000 0.436 56 V N 3.866 123.583 119.914 -0.327 0.000 2.547 56 V HA 0.480 4.601 4.120 0.001 0.000 0.299 56 V C -0.920 175.010 176.094 -0.273 0.000 1.040 56 V CA -0.717 61.484 62.300 -0.165 0.000 0.913 56 V CB 0.713 32.517 31.823 -0.032 0.000 0.992 56 V HN 0.605 nan 8.190 nan 0.000 0.449 57 Y N 1.607 122.055 120.300 0.248 0.000 2.615 57 Y HA 0.629 5.180 4.550 0.001 0.000 0.341 57 Y C 0.086 176.200 175.900 0.356 0.000 1.089 57 Y CA -1.176 57.107 58.100 0.304 0.000 1.049 57 Y CB 1.742 40.363 38.460 0.269 0.000 1.296 57 Y HN 0.365 nan 8.280 nan 0.000 0.470 58 R N 1.624 122.379 120.500 0.425 0.000 2.229 58 R HA 0.532 4.873 4.340 0.001 0.000 0.332 58 R C -1.568 174.851 176.300 0.199 0.000 0.989 58 R CA -0.815 55.392 56.100 0.179 0.000 0.842 58 R CB 1.231 31.575 30.300 0.073 0.000 1.119 58 R HN 0.506 nan 8.270 nan 0.000 0.456 59 L N 2.886 124.227 121.223 0.196 0.000 2.317 59 L HA 0.538 4.878 4.340 0.001 0.000 0.281 59 L C -0.467 176.458 176.870 0.092 0.000 1.024 59 L CA 0.090 55.007 54.840 0.128 0.000 0.810 59 L CB 1.964 44.035 42.059 0.020 0.000 1.240 59 L HN 0.720 nan 8.230 nan 0.000 0.427 60 T N 1.773 116.362 114.554 0.058 0.000 2.903 60 T HA 0.802 5.152 4.350 0.001 0.000 0.299 60 T C -0.955 173.786 174.700 0.069 0.000 1.093 60 T CA -0.474 61.620 62.100 -0.011 0.000 1.002 60 T CB 1.528 70.382 68.868 -0.025 0.000 1.127 60 T HN 0.755 nan 8.240 nan 0.000 0.488 61 Y N -0.890 119.406 120.300 -0.008 0.000 2.656 61 Y HA 0.707 5.257 4.550 0.001 0.000 0.334 61 Y C -1.104 174.801 175.900 0.008 0.000 1.179 61 Y CA -1.494 56.594 58.100 -0.020 0.000 1.050 61 Y CB 1.030 39.448 38.460 -0.070 0.000 1.308 61 Y HN 0.516 nan 8.280 nan 0.000 0.456 62 Q N 1.875 121.804 119.800 0.215 0.000 2.243 62 Q HA 0.598 4.939 4.340 0.001 0.000 0.252 62 Q C -0.646 175.477 176.000 0.206 0.000 0.909 62 Q CA -0.302 55.583 55.803 0.136 0.000 0.922 62 Q CB 2.011 30.820 28.738 0.118 0.000 1.215 62 Q HN 0.861 nan 8.270 nan 0.000 0.427 63 S N 1.258 117.036 115.700 0.129 0.000 2.911 63 S HA 0.535 5.005 4.470 0.001 0.000 0.319 63 S C -0.942 173.696 174.600 0.064 0.000 1.154 63 S CA -0.702 57.595 58.200 0.162 0.000 0.857 63 S CB 0.406 63.766 63.200 0.266 0.000 1.279 63 S HN 0.473 nan 8.310 nan 0.000 0.593 64 F N 2.281 122.221 119.950 -0.017 0.000 2.568 64 F HA 0.323 4.850 4.527 0.001 0.000 0.394 64 F C 1.522 177.278 175.800 -0.075 0.000 1.032 64 F CA 1.754 59.719 58.000 -0.059 0.000 1.242 64 F CB -0.282 38.711 39.000 -0.012 0.000 0.966 64 F HN 0.950 nan 8.300 nan 0.000 0.560 65 G N 5.364 113.566 108.800 -0.996 0.000 2.168 65 G HA2 -0.354 3.606 3.960 0.001 0.000 0.257 65 G HA3 -0.354 3.606 3.960 0.001 0.000 0.257 65 G C 0.296 175.055 174.900 -0.234 0.000 0.997 65 G CA 0.283 44.968 45.100 -0.691 0.000 0.708 65 G HN 1.477 nan 8.290 nan 0.000 0.520 66 H N -1.488 117.483 119.070 -0.165 0.000 2.820 66 H HA -0.171 4.385 4.556 0.001 0.000 0.295 66 H C 0.753 176.046 175.328 -0.060 0.000 1.187 66 H CA 1.238 57.238 56.048 -0.080 0.000 1.144 66 H CB -1.865 27.849 29.762 -0.080 0.000 1.354 66 H HN 0.619 nan 8.280 nan 0.000 0.395 67 S N 0.594 116.297 115.700 0.005 0.000 2.562 67 S HA 0.259 4.729 4.470 0.001 0.000 0.275 67 S C 0.840 175.428 174.600 -0.019 0.000 1.281 67 S CA -0.714 57.486 58.200 -0.000 0.000 1.045 67 S CB 2.242 65.440 63.200 -0.003 0.000 0.962 67 S HN 0.298 nan 8.310 nan 0.000 0.503 68 K N 3.625 124.002 120.400 -0.038 0.000 2.267 68 K HA 0.258 4.578 4.320 0.001 0.000 0.282 68 K C -0.744 175.759 176.600 -0.161 0.000 1.078 68 K CA -0.433 55.803 56.287 -0.084 0.000 0.903 68 K CB 0.116 32.586 32.500 -0.049 0.000 1.111 68 K HN 0.396 nan 8.250 nan 0.000 0.475 69 I N 3.741 124.106 120.570 -0.341 0.000 2.440 69 I HA 0.275 4.445 4.170 0.001 0.000 0.294 69 I C 0.402 176.284 176.117 -0.392 0.000 0.995 69 I CA -0.304 60.737 61.300 -0.431 0.000 1.306 69 I CB 1.306 38.864 38.000 -0.736 0.000 1.407 69 I HN 0.734 nan 8.210 nan 0.000 0.501 70 E N 2.586 122.690 120.200 -0.159 0.000 2.404 70 E HA 0.869 5.219 4.350 0.001 0.000 0.264 70 E C -0.556 176.092 176.600 0.081 0.000 0.946 70 E CA -1.185 55.192 56.400 -0.038 0.000 0.806 70 E CB 2.764 32.400 29.700 -0.106 0.000 1.334 70 E HN 0.793 nan 8.360 nan 0.000 0.429 71 G N 0.132 108.980 108.800 0.080 0.000 2.376 71 G HA2 0.253 4.213 3.960 0.001 0.000 0.302 71 G HA3 0.253 4.213 3.960 0.001 0.000 0.302 71 G C -1.612 173.337 174.900 0.081 0.000 1.586 71 G CA -1.076 44.011 45.100 -0.023 0.000 0.907 71 G HN 0.265 nan 8.290 nan 0.000 0.655 72 F N 0.378 120.402 119.950 0.124 0.000 2.418 72 F HA 0.551 5.079 4.527 0.001 0.000 0.341 72 F C 0.205 176.243 175.800 0.397 0.000 1.120 72 F CA 0.014 58.105 58.000 0.151 0.000 1.232 72 F CB 1.214 40.193 39.000 -0.036 0.000 1.175 72 F HN 0.494 nan 8.300 nan 0.000 0.569 73 Y N 2.664 123.258 120.300 0.491 0.000 2.327 73 Y HA 0.661 5.211 4.550 0.001 0.000 0.325 73 Y C -1.006 175.124 175.900 0.384 0.000 0.999 73 Y CA -1.484 56.885 58.100 0.448 0.000 1.195 73 Y CB 0.782 39.481 38.460 0.399 0.000 1.132 73 Y HN 0.618 nan 8.280 nan 0.000 0.455 74 A N 5.507 128.314 122.820 -0.021 0.000 2.317 74 A HA 0.843 5.164 4.320 0.001 0.000 0.327 74 A C -1.573 175.824 177.584 -0.312 0.000 1.178 74 A CA -0.603 51.355 52.037 -0.132 0.000 0.817 74 A CB 0.990 19.954 19.000 -0.059 0.000 1.189 74 A HN 0.547 nan 8.150 nan 0.000 0.489 75 V N 3.551 123.309 119.914 -0.260 0.000 2.656 75 V HA 0.390 4.510 4.120 0.001 0.000 0.307 75 V C -2.557 173.394 176.094 -0.238 0.000 1.051 75 V CA -1.901 60.226 62.300 -0.287 0.000 0.893 75 V CB 2.028 33.704 31.823 -0.245 0.000 0.999 75 V HN 0.771 nan 8.190 nan 0.000 0.426 76 P HA 0.057 nan 4.420 nan 0.000 0.265 76 P C -0.556 176.617 177.300 -0.210 0.000 1.193 76 P CA 0.067 62.991 63.100 -0.292 0.000 0.765 76 P CB 0.352 31.815 31.700 -0.396 0.000 0.823 77 D N 3.629 123.981 120.400 -0.079 0.000 2.608 77 D HA 0.055 4.695 4.640 0.001 0.000 0.224 77 D C -0.287 176.032 176.300 0.032 0.000 1.123 77 D CA 0.115 54.108 54.000 -0.011 0.000 1.030 77 D CB -0.403 40.391 40.800 -0.009 0.000 1.093 77 D HN 0.315 nan 8.370 nan 0.000 0.497 78 Q N -0.844 119.014 119.800 0.096 0.000 2.630 78 Q HA 0.327 4.668 4.340 0.001 0.000 0.295 78 Q C -0.866 175.272 176.000 0.230 0.000 0.944 78 Q CA -1.146 54.740 55.803 0.138 0.000 0.766 78 Q CB 0.095 28.906 28.738 0.122 0.000 1.471 78 Q HN 0.119 nan 8.270 nan 0.000 0.416 79 T N -0.708 113.913 114.554 0.113 0.000 2.928 79 T HA 0.437 4.787 4.350 0.001 0.000 0.305 79 T C 0.706 175.326 174.700 -0.133 0.000 1.035 79 T CA 0.209 62.326 62.100 0.028 0.000 1.145 79 T CB 0.601 69.468 68.868 -0.002 0.000 0.963 79 T HN 0.726 nan 8.240 nan 0.000 0.545 80 G N 2.880 111.471 108.800 -0.348 0.000 2.574 80 G HA2 0.607 4.567 3.960 0.001 0.000 0.248 80 G HA3 0.607 4.567 3.960 0.001 0.000 0.248 80 G C -2.314 172.397 174.900 -0.316 0.000 1.422 80 G CA -1.464 43.180 45.100 -0.759 0.000 1.051 80 G HN 0.684 nan 8.290 nan 0.000 0.560 81 P HA 0.271 nan 4.420 nan 0.000 0.272 81 P C -0.691 176.418 177.300 -0.318 0.000 1.223 81 P CA 0.005 62.954 63.100 -0.251 0.000 0.784 81 P CB 0.575 32.223 31.700 -0.086 0.000 0.923 82 H N 1.229 120.331 119.070 0.054 0.000 2.573 82 H HA 0.336 4.892 4.556 0.001 0.000 0.351 82 H C -2.208 173.166 175.328 0.077 0.000 1.163 82 H CA -2.076 54.003 56.048 0.051 0.000 1.205 82 H CB 1.099 30.899 29.762 0.062 0.000 1.605 82 H HN 0.330 nan 8.280 nan 0.000 0.525 83 P HA 0.287 nan 4.420 nan 0.000 0.274 83 P C -0.875 176.599 177.300 0.289 0.000 1.231 83 P CA -0.336 62.887 63.100 0.205 0.000 0.790 83 P CB 1.263 33.079 31.700 0.193 0.000 0.951 84 A N 2.844 125.809 122.820 0.241 0.000 2.430 84 A HA 0.837 5.157 4.320 0.001 0.000 0.300 84 A C -1.084 176.557 177.584 0.095 0.000 1.124 84 A CA -0.863 51.306 52.037 0.221 0.000 0.766 84 A CB 1.184 20.301 19.000 0.196 0.000 1.328 84 A HN 0.498 nan 8.150 nan 0.000 0.424 85 L N 0.612 121.851 121.223 0.026 0.000 2.431 85 L HA 0.529 4.869 4.340 0.001 0.000 0.266 85 L C -1.243 175.538 176.870 -0.148 0.000 0.978 85 L CA -0.899 53.830 54.840 -0.185 0.000 0.822 85 L CB 2.290 44.061 42.059 -0.481 0.000 1.310 85 L HN 0.408 nan 8.230 nan 0.000 0.409 86 V N 3.133 122.899 119.914 -0.247 0.000 2.334 86 V HA 0.405 4.525 4.120 0.001 0.000 0.281 86 V C 0.042 175.720 176.094 -0.694 0.000 1.016 86 V CA -0.506 61.584 62.300 -0.350 0.000 0.832 86 V CB 1.468 33.100 31.823 -0.319 0.000 0.999 86 V HN 0.683 nan 8.190 nan 0.000 0.439 87 R N 4.795 124.920 120.500 -0.626 0.000 2.312 87 R HA 0.583 4.923 4.340 0.001 0.000 0.311 87 R C -1.490 174.444 176.300 -0.609 0.000 1.004 87 R CA -0.354 55.421 56.100 -0.541 0.000 0.902 87 R CB 0.853 30.985 30.300 -0.281 0.000 1.073 87 R HN 0.491 nan 8.270 nan 0.000 0.457 88 F N 3.570 123.470 119.950 -0.083 0.000 2.469 88 F HA 0.283 4.811 4.527 0.001 0.000 0.332 88 F C 0.425 176.207 175.800 -0.030 0.000 1.103 88 F CA -0.963 56.972 58.000 -0.108 0.000 0.979 88 F CB 1.322 40.257 39.000 -0.109 0.000 1.137 88 F HN 0.692 nan 8.300 nan 0.000 0.463 89 H N 0.318 119.509 119.070 0.202 0.000 2.509 89 H HA 0.708 5.265 4.556 0.001 0.000 0.359 89 H C 0.296 175.735 175.328 0.185 0.000 1.253 89 H CA -0.990 55.154 56.048 0.161 0.000 1.373 89 H CB 0.334 30.165 29.762 0.115 0.000 1.555 89 H HN 0.697 nan 8.280 nan 0.000 0.586 90 G N -0.657 108.402 108.800 0.432 0.000 2.634 90 G HA2 0.106 4.066 3.960 0.001 0.000 0.255 90 G HA3 0.106 4.066 3.960 0.001 0.000 0.255 90 G C -1.066 174.102 174.900 0.448 0.000 1.205 90 G CA -0.754 44.575 45.100 0.381 0.000 0.884 90 G HN 0.750 nan 8.290 nan 0.000 0.549 91 Y N 0.763 121.190 120.300 0.212 0.000 2.745 91 Y HA -0.035 4.515 4.550 0.000 0.000 0.335 91 Y C 1.388 177.400 175.900 0.187 0.000 1.212 91 Y CA 1.053 59.261 58.100 0.180 0.000 1.535 91 Y CB 0.109 38.607 38.460 0.063 0.000 1.220 91 Y HN 0.841 nan 8.280 nan 0.000 0.531 92 N N 2.765 121.346 118.700 -0.198 0.000 2.681 92 N HA -0.275 4.466 4.740 0.001 0.000 0.250 92 N C -0.429 175.094 175.510 0.021 0.000 1.133 92 N CA 1.243 54.232 53.050 -0.102 0.000 0.732 92 N CB -1.145 37.368 38.487 0.043 0.000 1.107 92 N HN 0.714 nan 8.380 nan 0.000 0.559 93 A N -1.186 121.688 122.820 0.091 0.000 2.630 93 A HA 0.444 4.764 4.320 0.001 0.000 0.290 93 A C 0.475 178.154 177.584 0.157 0.000 1.267 93 A CA 0.298 52.465 52.037 0.217 0.000 0.950 93 A CB 0.291 19.468 19.000 0.296 0.000 1.144 93 A HN 0.348 nan 8.150 nan 0.000 0.527 94 S N 0.158 115.738 115.700 -0.200 0.000 2.429 94 S HA 0.639 5.109 4.470 0.001 0.000 0.302 94 S C -1.380 173.135 174.600 -0.142 0.000 1.115 94 S CA -0.234 57.811 58.200 -0.259 0.000 1.095 94 S CB 0.101 62.790 63.200 -0.851 0.000 0.987 94 S HN 0.297 nan 8.310 nan 0.000 0.474 95 Y N 2.709 122.979 120.300 -0.050 0.000 2.328 95 Y HA 0.298 4.848 4.550 0.001 0.000 0.333 95 Y C 0.423 176.348 175.900 0.043 0.000 0.958 95 Y CA -1.054 57.052 58.100 0.011 0.000 1.167 95 Y CB 1.108 39.596 38.460 0.046 0.000 1.151 95 Y HN 0.681 nan 8.280 nan 0.000 0.470 96 D N 2.614 123.103 120.400 0.148 0.000 2.751 96 D HA -0.184 4.456 4.640 0.001 0.000 0.233 96 D C 1.345 177.771 176.300 0.210 0.000 1.149 96 D CA 1.841 55.943 54.000 0.169 0.000 0.682 96 D CB -1.066 39.842 40.800 0.180 0.000 1.068 96 D HN 1.089 nan 8.370 nan 0.000 0.429 97 G N -1.181 107.705 108.800 0.144 0.000 2.187 97 G HA2 -0.095 3.865 3.960 0.001 0.000 0.261 97 G HA3 -0.095 3.865 3.960 0.001 0.000 0.261 97 G C 1.187 176.200 174.900 0.189 0.000 1.000 97 G CA 0.985 46.185 45.100 0.167 0.000 0.718 97 G HN 1.633 nan 8.290 nan 0.000 0.519 98 G N -0.631 108.252 108.800 0.137 0.000 2.296 98 G HA2 -0.326 3.635 3.960 0.001 0.000 0.282 98 G HA3 -0.326 3.635 3.960 0.001 0.000 0.282 98 G C 1.227 176.161 174.900 0.057 0.000 1.014 98 G CA 0.961 46.132 45.100 0.120 0.000 0.812 98 G HN 1.568 nan 8.290 nan 0.000 0.508 99 I N -0.610 119.925 120.570 -0.058 0.000 2.248 99 I HA -0.253 3.917 4.170 0.001 0.000 0.248 99 I C 2.535 178.444 176.117 -0.346 0.000 1.107 99 I CA 1.979 63.091 61.300 -0.313 0.000 1.373 99 I CB -0.087 37.456 38.000 -0.761 0.000 1.055 99 I HN 0.448 nan 8.210 nan 0.000 0.418 100 H N 0.532 119.602 119.070 0.000 0.000 2.387 100 H HA -0.138 4.418 4.556 0.001 0.000 0.299 100 H C 1.706 177.014 175.328 -0.034 0.000 1.090 100 H CA 1.603 57.665 56.048 0.023 0.000 1.332 100 H CB -0.415 29.401 29.762 0.090 0.000 1.386 100 H HN 0.487 nan 8.280 nan 0.000 0.516 101 D N 0.577 121.028 120.400 0.085 0.000 2.162 101 D HA -0.079 4.561 4.640 0.001 0.000 0.203 101 D C 2.303 178.669 176.300 0.110 0.000 0.967 101 D CA 0.224 54.246 54.000 0.037 0.000 0.840 101 D CB 0.182 41.029 40.800 0.078 0.000 0.972 101 D HN 0.210 nan 8.370 nan 0.000 0.482 102 I N 1.209 121.860 120.570 0.135 0.000 2.163 102 I HA -0.193 3.978 4.170 0.001 0.000 0.243 102 I C 2.643 178.824 176.117 0.107 0.000 1.085 102 I CA 0.717 62.129 61.300 0.187 0.000 1.347 102 I CB -1.257 36.810 38.000 0.113 0.000 1.044 102 I HN -0.098 nan 8.210 nan 0.000 0.408 103 V N 1.675 121.535 119.914 -0.089 0.000 2.332 103 V HA -0.273 3.848 4.120 0.001 0.000 0.248 103 V C 2.301 178.387 176.094 -0.012 0.000 1.055 103 V CA 1.823 64.024 62.300 -0.164 0.000 1.038 103 V CB -0.854 30.675 31.823 -0.488 0.000 0.651 103 V HN 0.419 nan 8.190 nan 0.000 0.450 104 N N -1.004 117.698 118.700 0.003 0.000 2.166 104 N HA -0.185 4.555 4.740 0.001 0.000 0.186 104 N C 1.570 177.178 175.510 0.165 0.000 1.019 104 N CA 1.526 54.592 53.050 0.026 0.000 0.856 104 N CB -0.417 38.019 38.487 -0.085 0.000 0.993 104 N HN 0.640 nan 8.380 nan 0.000 0.426 105 W N 1.487 122.876 121.300 0.149 0.000 2.363 105 W HA -0.054 4.607 4.660 0.001 0.000 0.296 105 W C 2.440 179.117 176.519 0.264 0.000 1.212 105 W CA 1.042 58.505 57.345 0.196 0.000 1.260 105 W CB -0.141 29.368 29.460 0.082 0.000 1.131 105 W HN 0.053 nan 8.180 nan 0.000 0.530 106 A N -0.184 122.852 122.820 0.360 0.000 1.969 106 A HA -0.143 4.177 4.320 0.001 0.000 0.218 106 A C 1.857 179.510 177.584 0.115 0.000 1.169 106 A CA 1.128 53.275 52.037 0.183 0.000 0.635 106 A CB -0.889 18.136 19.000 0.041 0.000 0.810 106 A HN 0.307 nan 8.150 nan 0.000 0.445 107 L N -1.274 120.013 121.223 0.107 0.000 2.201 107 L HA -0.127 4.214 4.340 0.001 0.000 0.212 107 L C 2.101 178.958 176.870 -0.022 0.000 1.105 107 L CA 0.789 55.635 54.840 0.009 0.000 0.775 107 L CB -0.497 41.542 42.059 -0.033 0.000 0.913 107 L HN 0.489 nan 8.230 nan 0.000 0.440 108 H N -0.308 118.826 119.070 0.107 0.000 2.556 108 H HA 0.050 4.606 4.556 0.001 0.000 0.268 108 H C 1.500 176.804 175.328 -0.040 0.000 0.996 108 H CA 0.893 57.020 56.048 0.132 0.000 1.157 108 H CB 0.531 30.517 29.762 0.373 0.000 1.355 108 H HN 0.477 nan 8.280 nan 0.000 0.597 109 G N 0.192 108.994 108.800 0.003 0.000 2.148 109 G HA2 -0.225 3.735 3.960 0.001 0.000 0.203 109 G HA3 -0.225 3.735 3.960 0.001 0.000 0.203 109 G C -0.660 174.068 174.900 -0.287 0.000 0.993 109 G CA -0.455 44.529 45.100 -0.194 0.000 0.661 109 G HN 0.293 nan 8.290 nan 0.000 0.518 110 Y N 0.723 121.115 120.300 0.154 0.000 2.335 110 Y HA 0.670 5.220 4.550 0.001 0.000 0.338 110 Y C 0.689 176.633 175.900 0.073 0.000 0.977 110 Y CA -0.549 57.625 58.100 0.124 0.000 1.114 110 Y CB 1.849 40.386 38.460 0.128 0.000 1.182 110 Y HN 0.428 nan 8.280 nan 0.000 0.463 111 A N 3.138 126.087 122.820 0.215 0.000 2.444 111 A HA 0.453 4.773 4.320 0.001 0.000 0.287 111 A C -0.086 177.668 177.584 0.283 0.000 1.195 111 A CA -0.037 52.091 52.037 0.152 0.000 0.858 111 A CB -0.560 18.609 19.000 0.281 0.000 1.117 111 A HN 0.704 nan 8.150 nan 0.000 0.521 112 T N 2.701 117.393 114.554 0.230 0.000 2.829 112 T HA 0.547 4.897 4.350 0.001 0.000 0.280 112 T C -0.991 173.998 174.700 0.481 0.000 0.999 112 T CA -0.126 62.141 62.100 0.278 0.000 0.983 112 T CB 0.912 69.893 68.868 0.188 0.000 0.968 112 T HN 0.498 nan 8.240 nan 0.000 0.446 113 F N 2.190 122.281 119.950 0.235 0.000 2.460 113 F HA 0.645 5.172 4.527 0.000 0.000 0.341 113 F C 0.161 175.994 175.800 0.055 0.000 1.130 113 F CA -1.204 56.936 58.000 0.234 0.000 0.962 113 F CB 1.151 40.242 39.000 0.151 0.000 1.171 113 F HN 0.635 nan 8.300 nan 0.000 0.436 114 G N 7.668 116.214 108.800 -0.424 0.000 2.696 114 G HA2 0.269 4.230 3.960 0.001 0.000 0.329 114 G HA3 0.269 4.230 3.960 0.001 0.000 0.329 114 G C -0.232 174.169 174.900 -0.832 0.000 0.973 114 G CA -0.695 44.121 45.100 -0.474 0.000 1.257 114 G HN 0.782 nan 8.290 nan 0.000 0.456 115 M N 3.334 122.265 119.600 -1.116 0.000 2.303 115 M HA 0.202 4.683 4.480 0.001 0.000 0.350 115 M C -0.394 175.811 176.300 -0.158 0.000 1.518 115 M CA 0.035 54.911 55.300 -0.706 0.000 1.070 115 M CB 0.262 32.796 32.600 -0.110 0.000 1.910 115 M HN 0.186 nan 8.290 nan 0.000 0.458 116 L N 6.248 127.433 121.223 -0.063 0.000 2.319 116 L HA 0.283 4.624 4.340 0.001 0.000 0.280 116 L C -0.331 176.584 176.870 0.074 0.000 1.099 116 L CA -0.886 54.019 54.840 0.108 0.000 0.828 116 L CB 0.936 43.010 42.059 0.025 0.000 1.150 116 L HN 0.442 nan 8.230 nan 0.000 0.442 117 V N 4.383 124.355 119.914 0.096 0.000 2.521 117 V HA 0.086 4.207 4.120 0.001 0.000 0.286 117 V C 0.811 176.856 176.094 -0.081 0.000 1.034 117 V CA -0.557 61.702 62.300 -0.069 0.000 1.045 117 V CB 0.382 32.086 31.823 -0.198 0.000 0.974 117 V HN 0.728 nan 8.190 nan 0.000 0.480 118 R N 3.980 124.414 120.500 -0.111 0.000 2.669 118 R HA -0.066 4.275 4.340 0.001 0.000 0.283 118 R C 1.532 177.793 176.300 -0.066 0.000 0.851 118 R CA 0.957 57.012 56.100 -0.075 0.000 1.126 118 R CB -0.539 29.700 30.300 -0.100 0.000 0.883 118 R HN 1.223 nan 8.270 nan 0.000 0.418 119 G N 1.929 110.727 108.800 -0.004 0.000 2.205 119 G HA2 -0.385 3.575 3.960 0.001 0.000 0.269 119 G HA3 -0.385 3.575 3.960 0.001 0.000 0.269 119 G C 0.669 175.557 174.900 -0.020 0.000 0.977 119 G CA 1.126 46.274 45.100 0.081 0.000 0.652 119 G HN 0.678 nan 8.290 nan 0.000 0.539 120 Q N -1.100 118.511 119.800 -0.315 0.000 2.093 120 Q HA 0.380 4.720 4.340 0.001 0.000 0.234 120 Q C 2.693 178.572 176.000 -0.201 0.000 0.988 120 Q CA 0.421 55.951 55.803 -0.455 0.000 0.855 120 Q CB -0.309 28.037 28.738 -0.653 0.000 1.026 120 Q HN 0.388 nan 8.270 nan 0.000 0.506 121 G N -0.476 108.209 108.800 -0.192 0.000 2.848 121 G HA2 0.355 4.315 3.960 0.001 0.000 0.208 121 G HA3 0.355 4.315 3.960 0.001 0.000 0.208 121 G C 0.304 175.138 174.900 -0.109 0.000 1.152 121 G CA 0.655 45.603 45.100 -0.254 0.000 0.789 121 G HN 0.509 nan 8.290 nan 0.000 0.531 122 G N -1.874 106.892 108.800 -0.057 0.000 2.345 122 G HA2 0.494 4.455 3.960 0.001 0.000 0.285 122 G HA3 0.494 4.455 3.960 0.001 0.000 0.285 122 G C -0.479 174.397 174.900 -0.040 0.000 1.297 122 G CA 0.160 45.229 45.100 -0.052 0.000 0.875 122 G HN 1.069 nan 8.290 nan 0.000 0.506 123 S N -1.397 114.271 115.700 -0.054 0.000 3.423 123 S HA -0.084 4.386 4.470 0.001 0.000 0.847 123 S C -0.088 174.492 174.600 -0.033 0.000 1.172 123 S CA 0.894 59.059 58.200 -0.059 0.000 0.998 123 S CB -0.301 62.861 63.200 -0.064 0.000 0.656 123 S HN 1.297 nan 8.310 nan 0.000 0.293 124 E N 0.667 120.846 120.200 -0.035 0.000 2.266 124 E HA 0.445 4.796 4.350 0.001 0.000 0.277 124 E C -1.097 175.505 176.600 0.004 0.000 1.018 124 E CA -0.605 55.790 56.400 -0.008 0.000 0.840 124 E CB 0.975 30.667 29.700 -0.012 0.000 1.082 124 E HN 0.475 nan 8.360 nan 0.000 0.395 125 D N 3.031 123.451 120.400 0.034 0.000 2.454 125 D HA 0.090 4.730 4.640 0.001 0.000 0.247 125 D C 0.460 176.788 176.300 0.046 0.000 1.129 125 D CA -0.420 53.610 54.000 0.050 0.000 0.877 125 D CB 1.378 42.244 40.800 0.110 0.000 1.082 125 D HN 0.510 nan 8.370 nan 0.000 0.537 126 T N -0.419 114.148 114.554 0.022 0.000 3.088 126 T HA 0.022 4.372 4.350 0.001 0.000 0.259 126 T C 0.973 175.681 174.700 0.013 0.000 1.122 126 T CA -0.112 61.995 62.100 0.010 0.000 1.095 126 T CB -0.272 68.588 68.868 -0.012 0.000 0.930 126 T HN 0.295 nan 8.240 nan 0.000 0.508 127 S N 1.746 117.467 115.700 0.034 0.000 2.537 127 S HA 0.375 4.845 4.470 0.001 0.000 0.286 127 S C 0.276 174.912 174.600 0.059 0.000 1.299 127 S CA -0.907 57.325 58.200 0.055 0.000 1.067 127 S CB 0.435 63.699 63.200 0.107 0.000 0.864 127 S HN 0.224 nan 8.310 nan 0.000 0.494 128 V N 3.474 123.419 119.914 0.050 0.000 3.051 128 V HA 0.171 4.291 4.120 0.001 0.000 0.306 128 V C 0.928 177.059 176.094 0.061 0.000 1.083 128 V CA -0.268 62.062 62.300 0.050 0.000 1.104 128 V CB 1.123 32.971 31.823 0.041 0.000 1.027 128 V HN 1.021 nan 8.190 nan 0.000 0.483 129 T N 5.926 120.520 114.554 0.067 0.000 2.811 129 T HA 0.248 4.599 4.350 0.001 0.000 0.309 129 T C -1.452 173.299 174.700 0.086 0.000 1.005 129 T CA -0.646 61.507 62.100 0.087 0.000 0.955 129 T CB 1.192 70.134 68.868 0.124 0.000 0.970 129 T HN 0.624 nan 8.240 nan 0.000 0.496 130 P HA 0.055 nan 4.420 nan 0.000 0.215 130 P C 0.872 178.223 177.300 0.084 0.000 1.157 130 P CA 0.856 64.002 63.100 0.076 0.000 0.874 130 P CB 0.233 31.979 31.700 0.075 0.000 0.790 131 G N -2.823 106.047 108.800 0.117 0.000 2.650 131 G HA2 0.491 4.451 3.960 0.001 0.000 0.310 131 G HA3 0.491 4.451 3.960 0.001 0.000 0.310 131 G C -0.708 174.281 174.900 0.148 0.000 1.270 131 G CA -0.210 44.957 45.100 0.111 0.000 0.810 131 G HN 0.201 nan 8.290 nan 0.000 0.493 132 G N -0.898 107.966 108.800 0.107 0.000 2.491 132 G HA2 0.557 4.517 3.960 0.001 0.000 0.238 132 G HA3 0.557 4.517 3.960 0.001 0.000 0.238 132 G C -0.153 174.893 174.900 0.243 0.000 1.277 132 G CA 0.932 46.074 45.100 0.069 0.000 0.851 132 G HN 1.526 nan 8.290 nan 0.000 0.573 133 H N -1.634 117.525 119.070 0.148 0.000 3.014 133 H HA 0.698 5.254 4.556 0.000 0.000 0.337 133 H C -0.083 175.327 175.328 0.137 0.000 1.320 133 H CA -0.523 55.667 56.048 0.237 0.000 1.128 133 H CB 0.643 30.429 29.762 0.041 0.000 1.862 133 H HN 0.754 nan 8.280 nan 0.000 0.536 134 A N 1.424 124.449 122.820 0.342 0.000 2.406 134 A HA 0.297 4.618 4.320 0.001 0.000 0.243 134 A C 0.241 177.890 177.584 0.109 0.000 1.082 134 A CA -0.650 51.479 52.037 0.153 0.000 0.786 134 A CB -0.013 19.075 19.000 0.146 0.000 1.029 134 A HN 0.848 nan 8.150 nan 0.000 0.495 135 L N 1.611 122.834 121.223 -0.001 0.000 2.660 135 L HA 0.384 4.724 4.340 0.001 0.000 0.272 135 L C 0.761 177.601 176.870 -0.050 0.000 1.194 135 L CA 1.406 56.210 54.840 -0.061 0.000 0.945 135 L CB -0.770 41.253 42.059 -0.061 0.000 1.212 135 L HN 1.339 nan 8.230 nan 0.000 0.490 136 G N 4.543 113.237 108.800 -0.177 0.000 2.331 136 G HA2 -0.164 3.797 3.960 0.001 0.000 0.402 136 G HA3 -0.164 3.797 3.960 0.001 0.000 0.402 136 G C -0.369 174.284 174.900 -0.412 0.000 1.275 136 G CA -0.157 44.767 45.100 -0.293 0.000 1.003 136 G HN 0.641 nan 8.290 nan 0.000 0.500 137 W N -0.256 120.986 121.300 -0.098 0.000 2.872 137 W HA 0.152 4.812 4.660 0.000 0.000 0.266 137 W C 2.433 178.712 176.519 -0.399 0.000 1.276 137 W CA 0.519 57.529 57.345 -0.558 0.000 1.471 137 W CB -0.311 28.485 29.460 -1.106 0.000 1.071 137 W HN 0.357 nan 8.180 nan 0.000 0.619 138 M N 0.459 120.175 119.600 0.194 0.000 2.192 138 M HA -0.141 4.339 4.480 0.001 0.000 0.259 138 M C 1.694 178.038 176.300 0.074 0.000 1.071 138 M CA 2.107 57.529 55.300 0.202 0.000 1.082 138 M CB -2.021 30.683 32.600 0.175 0.000 1.373 138 M HN -0.023 nan 8.290 nan 0.000 0.408 139 T N -3.881 110.606 114.554 -0.112 0.000 3.129 139 T HA 0.173 4.524 4.350 0.001 0.000 0.267 139 T C 0.529 175.018 174.700 -0.353 0.000 1.018 139 T CA -0.441 61.497 62.100 -0.270 0.000 0.903 139 T CB 0.322 68.895 68.868 -0.491 0.000 1.067 139 T HN 0.205 nan 8.240 nan 0.000 0.549 140 K N 1.766 121.854 120.400 -0.520 0.000 2.402 140 K HA 0.357 4.678 4.320 0.001 0.000 0.285 140 K C 1.228 177.703 176.600 -0.210 0.000 1.054 140 K CA 0.883 56.777 56.287 -0.655 0.000 1.001 140 K CB -0.439 31.666 32.500 -0.660 0.000 0.946 140 K HN 0.456 nan 8.250 nan 0.000 0.473 141 G N 4.584 113.331 108.800 -0.089 0.000 2.225 141 G HA2 -0.272 3.689 3.960 0.001 0.000 0.267 141 G HA3 -0.272 3.689 3.960 0.001 0.000 0.267 141 G C 0.494 175.456 174.900 0.103 0.000 1.024 141 G CA 0.394 45.514 45.100 0.033 0.000 0.784 141 G HN 0.811 nan 8.290 nan 0.000 0.507 142 I N -0.464 120.116 120.570 0.017 0.000 2.916 142 I HA 0.059 4.229 4.170 0.001 0.000 0.267 142 I C 2.148 178.188 176.117 -0.128 0.000 1.263 142 I CA 0.680 61.908 61.300 -0.120 0.000 1.471 142 I CB 0.031 37.782 38.000 -0.415 0.000 1.089 142 I HN 0.358 nan 8.210 nan 0.000 0.468 143 L N -0.312 120.900 121.223 -0.019 0.000 2.627 143 L HA 0.083 4.423 4.340 0.001 0.000 0.233 143 L C 0.523 177.400 176.870 0.011 0.000 1.144 143 L CA 0.139 54.995 54.840 0.027 0.000 0.892 143 L CB -0.367 41.744 42.059 0.086 0.000 1.039 143 L HN 0.165 nan 8.230 nan 0.000 0.442 144 S N -0.630 115.067 115.700 -0.005 0.000 2.563 144 S HA 0.169 4.640 4.470 0.001 0.000 0.279 144 S C 0.645 175.227 174.600 -0.031 0.000 1.155 144 S CA -0.878 57.307 58.200 -0.024 0.000 0.928 144 S CB 1.236 64.439 63.200 0.004 0.000 1.107 144 S HN 0.337 nan 8.310 nan 0.000 0.462 145 K N 2.415 122.707 120.400 -0.180 0.000 2.211 145 K HA -0.097 4.223 4.320 0.001 0.000 0.204 145 K C 0.462 177.061 176.600 -0.002 0.000 1.047 145 K CA 1.653 57.763 56.287 -0.294 0.000 0.935 145 K CB -0.250 31.402 32.500 -1.413 0.000 0.728 145 K HN 0.476 nan 8.250 nan 0.000 0.452 146 D N 1.326 121.745 120.400 0.030 0.000 2.183 146 D HA -0.090 4.551 4.640 0.001 0.000 0.203 146 D C 1.838 178.244 176.300 0.176 0.000 0.969 146 D CA 1.913 56.015 54.000 0.170 0.000 0.842 146 D CB 0.066 40.936 40.800 0.118 0.000 0.957 146 D HN 0.572 nan 8.370 nan 0.000 0.484 147 T N -2.698 111.936 114.554 0.133 0.000 3.044 147 T HA -0.029 4.321 4.350 0.001 0.000 0.250 147 T C 0.819 175.585 174.700 0.110 0.000 1.081 147 T CA -0.510 61.665 62.100 0.125 0.000 1.040 147 T CB -0.385 68.538 68.868 0.092 0.000 0.962 147 T HN -0.085 nan 8.240 nan 0.000 0.506 148 Y N 2.481 122.743 120.300 -0.064 0.000 2.717 148 Y HA 0.132 4.683 4.550 0.000 0.000 0.330 148 Y C 1.395 177.157 175.900 -0.230 0.000 1.217 148 Y CA -1.835 56.140 58.100 -0.208 0.000 1.506 148 Y CB 0.086 38.290 38.460 -0.427 0.000 1.268 148 Y HN 0.220 nan 8.280 nan 0.000 0.561 149 Y N 5.247 124.984 120.300 -0.938 0.000 2.062 149 Y HA -0.402 4.148 4.550 0.000 0.000 0.276 149 Y C 1.385 176.777 175.900 -0.845 0.000 1.189 149 Y CA 2.450 60.049 58.100 -0.835 0.000 1.130 149 Y CB -0.757 37.158 38.460 -0.908 0.000 0.959 149 Y HN 0.748 nan 8.280 nan 0.000 0.499 150 Y N 0.213 119.826 120.300 -1.146 0.000 2.616 150 Y HA -0.059 4.491 4.550 0.001 0.000 0.296 150 Y C 2.624 178.157 175.900 -0.612 0.000 1.154 150 Y CA 1.118 58.686 58.100 -0.886 0.000 1.325 150 Y CB -0.531 37.464 38.460 -0.775 0.000 1.007 150 Y HN 0.150 nan 8.280 nan 0.000 0.542 151 R N 0.039 120.344 120.500 -0.326 0.000 2.070 151 R HA -0.131 4.209 4.340 0.001 0.000 0.233 151 R C 2.539 178.770 176.300 -0.114 0.000 1.137 151 R CA 1.536 57.691 56.100 0.091 0.000 0.945 151 R CB -0.811 29.523 30.300 0.057 0.000 0.845 151 R HN 0.419 nan 8.270 nan 0.000 0.430 152 G N 0.172 108.851 108.800 -0.201 0.000 2.446 152 G HA2 -0.225 3.735 3.960 0.001 0.000 0.217 152 G HA3 -0.225 3.735 3.960 0.001 0.000 0.217 152 G C 1.454 176.340 174.900 -0.023 0.000 1.168 152 G CA 1.008 46.093 45.100 -0.025 0.000 0.771 152 G HN 0.240 nan 8.290 nan 0.000 0.551 153 V N 0.132 119.941 119.914 -0.175 0.000 2.255 153 V HA -0.231 3.889 4.120 0.001 0.000 0.247 153 V C 2.493 178.696 176.094 0.182 0.000 1.051 153 V CA 1.663 63.919 62.300 -0.072 0.000 1.018 153 V CB -0.793 30.932 31.823 -0.163 0.000 0.641 153 V HN 0.371 nan 8.190 nan 0.000 0.445 154 Y N 0.097 120.431 120.300 0.057 0.000 2.165 154 Y HA -0.173 4.378 4.550 0.001 0.000 0.286 154 Y C 2.342 178.255 175.900 0.022 0.000 1.155 154 Y CA 0.943 59.065 58.100 0.037 0.000 1.164 154 Y CB -0.976 37.581 38.460 0.163 0.000 0.978 154 Y HN 0.177 nan 8.280 nan 0.000 0.513 155 L N -0.563 120.806 121.223 0.243 0.000 2.141 155 L HA -0.204 4.137 4.340 0.001 0.000 0.209 155 L C 1.974 178.946 176.870 0.171 0.000 1.094 155 L CA 1.249 56.185 54.840 0.160 0.000 0.763 155 L CB -0.513 41.600 42.059 0.091 0.000 0.908 155 L HN 0.119 nan 8.230 nan 0.000 0.437 156 D N 0.461 120.976 120.400 0.192 0.000 2.144 156 D HA -0.153 4.487 4.640 0.001 0.000 0.199 156 D C 2.250 178.735 176.300 0.308 0.000 0.984 156 D CA 1.486 55.653 54.000 0.278 0.000 0.834 156 D CB 0.010 40.937 40.800 0.211 0.000 0.955 156 D HN 0.315 nan 8.370 nan 0.000 0.465 157 A N 0.766 123.700 122.820 0.190 0.000 1.902 157 A HA -0.134 4.187 4.320 0.001 0.000 0.217 157 A C 2.563 180.254 177.584 0.180 0.000 1.181 157 A CA 1.242 53.398 52.037 0.199 0.000 0.623 157 A CB -0.738 18.125 19.000 -0.230 0.000 0.818 157 A HN 0.142 nan 8.150 nan 0.000 0.443 158 V N 0.153 120.112 119.914 0.076 0.000 2.295 158 V HA -0.228 3.892 4.120 0.001 0.000 0.246 158 V C 2.669 178.753 176.094 -0.016 0.000 1.049 158 V CA 2.298 64.612 62.300 0.023 0.000 1.024 158 V CB -0.831 30.994 31.823 0.004 0.000 0.648 158 V HN 0.630 nan 8.190 nan 0.000 0.447 159 R N 1.283 121.782 120.500 -0.003 0.000 2.127 159 R HA -0.119 4.222 4.340 0.001 0.000 0.238 159 R C 2.077 178.124 176.300 -0.420 0.000 1.134 159 R CA 1.895 57.910 56.100 -0.142 0.000 0.975 159 R CB -1.057 29.244 30.300 0.003 0.000 0.865 159 R HN 0.464 nan 8.270 nan 0.000 0.447 160 A N 0.257 122.935 122.820 -0.237 0.000 1.933 160 A HA -0.089 4.232 4.320 0.001 0.000 0.218 160 A C 2.279 179.697 177.584 -0.277 0.000 1.175 160 A CA 1.494 53.371 52.037 -0.266 0.000 0.628 160 A CB -0.537 18.692 19.000 0.382 0.000 0.814 160 A HN 0.363 nan 8.150 nan 0.000 0.444 161 L N -0.746 120.396 121.223 -0.136 0.000 2.093 161 L HA -0.180 4.160 4.340 0.001 0.000 0.208 161 L C 2.586 179.307 176.870 -0.248 0.000 1.085 161 L CA 1.505 56.256 54.840 -0.148 0.000 0.755 161 L CB -0.507 41.516 42.059 -0.060 0.000 0.904 161 L HN 0.470 nan 8.230 nan 0.000 0.435 162 E N -0.523 119.519 120.200 -0.263 0.000 2.072 162 E HA -0.183 4.167 4.350 0.001 0.000 0.191 162 E C 2.276 178.634 176.600 -0.403 0.000 0.985 162 E CA 1.235 57.471 56.400 -0.274 0.000 0.801 162 E CB -0.095 29.473 29.700 -0.220 0.000 0.750 162 E HN 0.256 nan 8.360 nan 0.000 0.452 163 V N 1.725 121.299 119.914 -0.567 0.000 2.270 163 V HA -0.241 3.879 4.120 0.001 0.000 0.245 163 V C 2.276 177.677 176.094 -1.156 0.000 1.043 163 V CA 1.216 63.056 62.300 -0.767 0.000 1.014 163 V CB -0.333 30.948 31.823 -0.903 0.000 0.645 163 V HN 0.273 nan 8.190 nan 0.000 0.447 164 I N 0.795 120.751 120.570 -1.024 0.000 2.163 164 I HA -0.304 3.866 4.170 0.001 0.000 0.243 164 I C 2.757 178.476 176.117 -0.664 0.000 1.085 164 I CA 2.291 62.975 61.300 -1.027 0.000 1.347 164 I CB -1.384 36.338 38.000 -0.464 0.000 1.044 164 I HN 0.606 nan 8.210 nan 0.000 0.408 165 Q N 1.049 120.597 119.800 -0.419 0.000 2.291 165 Q HA -0.166 4.174 4.340 0.001 0.000 0.206 165 Q C 1.987 177.845 176.000 -0.236 0.000 0.976 165 Q CA 2.114 57.764 55.803 -0.255 0.000 0.875 165 Q CB -0.367 28.250 28.738 -0.202 0.000 0.927 165 Q HN 0.537 nan 8.270 nan 0.000 0.450 166 S N -0.412 115.087 115.700 -0.335 0.000 2.461 166 S HA 0.019 4.489 4.470 0.001 0.000 0.228 166 S C 0.240 174.827 174.600 -0.022 0.000 1.005 166 S CA -0.441 57.644 58.200 -0.193 0.000 0.942 166 S CB -0.304 62.769 63.200 -0.211 0.000 0.776 166 S HN 0.286 nan 8.310 nan 0.000 0.514 167 F N 3.768 123.643 119.950 -0.124 0.000 2.578 167 F HA 0.292 4.819 4.527 0.001 0.000 0.376 167 F C -0.980 174.790 175.800 -0.050 0.000 1.085 167 F CA -2.834 55.112 58.000 -0.090 0.000 1.260 167 F CB -0.136 38.812 39.000 -0.087 0.000 1.095 167 F HN 0.084 nan 8.300 nan 0.000 0.573 168 P HA -0.180 nan 4.420 nan 0.000 0.221 168 P C 0.939 178.275 177.300 0.060 0.000 1.150 168 P CA 1.415 64.554 63.100 0.065 0.000 0.800 168 P CB 0.052 31.772 31.700 0.033 0.000 0.787 169 E N 0.347 120.607 120.200 0.100 0.000 2.502 169 E HA 0.029 4.379 4.350 0.001 0.000 0.194 169 E C 0.029 176.720 176.600 0.151 0.000 1.062 169 E CA 0.195 56.654 56.400 0.099 0.000 0.867 169 E CB -0.276 29.526 29.700 0.171 0.000 0.888 169 E HN 0.062 nan 8.360 nan 0.000 0.510 170 V N 2.533 122.551 119.914 0.173 0.000 2.398 170 V HA 0.086 4.206 4.120 0.001 0.000 0.286 170 V C -0.209 175.914 176.094 0.049 0.000 1.026 170 V CA -0.854 61.544 62.300 0.164 0.000 0.868 170 V CB 1.531 33.470 31.823 0.193 0.000 0.982 170 V HN 0.070 nan 8.190 nan 0.000 0.443 171 D N 4.649 125.073 120.400 0.040 0.000 2.402 171 D HA 0.036 4.677 4.640 0.001 0.000 0.235 171 D C 1.479 177.743 176.300 -0.060 0.000 1.226 171 D CA -0.255 53.738 54.000 -0.013 0.000 0.918 171 D CB 1.044 41.861 40.800 0.029 0.000 1.043 171 D HN 0.720 nan 8.370 nan 0.000 0.506 172 E N 3.661 123.751 120.200 -0.183 0.000 2.273 172 E HA -0.254 4.097 4.350 0.001 0.000 0.198 172 E C 0.425 176.890 176.600 -0.226 0.000 1.002 172 E CA 1.238 57.490 56.400 -0.248 0.000 0.828 172 E CB -0.371 29.122 29.700 -0.347 0.000 0.747 172 E HN 0.614 nan 8.360 nan 0.000 0.491 173 H N 0.580 119.652 119.070 0.004 0.000 2.539 173 H HA 0.291 4.848 4.556 0.001 0.000 0.267 173 H C 0.406 175.743 175.328 0.016 0.000 0.982 173 H CA 0.203 56.254 56.048 0.004 0.000 1.146 173 H CB 0.324 30.087 29.762 0.002 0.000 1.382 173 H HN 0.118 nan 8.280 nan 0.000 0.577 174 R N 0.746 121.309 120.500 0.105 0.000 2.782 174 R HA 0.353 4.694 4.340 0.001 0.000 0.293 174 R C -0.715 175.637 176.300 0.087 0.000 1.333 174 R CA -0.105 56.056 56.100 0.100 0.000 1.479 174 R CB 0.727 31.093 30.300 0.112 0.000 1.306 174 R HN 0.033 nan 8.270 nan 0.000 0.654 175 I N 0.322 120.922 120.570 0.050 0.000 2.404 175 I HA 0.461 4.632 4.170 0.001 0.000 0.293 175 I C 0.551 176.667 176.117 -0.002 0.000 0.992 175 I CA -0.766 60.548 61.300 0.023 0.000 1.149 175 I CB 2.101 40.096 38.000 -0.008 0.000 1.315 175 I HN 0.216 nan 8.210 nan 0.000 0.446 176 G N 4.783 113.558 108.800 -0.041 0.000 2.481 176 G HA2 0.680 4.640 3.960 0.001 0.000 0.315 176 G HA3 0.680 4.640 3.960 0.001 0.000 0.315 176 G C -0.947 173.883 174.900 -0.115 0.000 1.231 176 G CA -0.548 44.510 45.100 -0.070 0.000 0.968 176 G HN 0.475 nan 8.290 nan 0.000 0.482 177 V N -0.267 119.604 119.914 -0.072 0.000 2.495 177 V HA 0.849 4.970 4.120 0.001 0.000 0.298 177 V C 0.009 176.058 176.094 -0.076 0.000 1.031 177 V CA -0.944 61.313 62.300 -0.071 0.000 0.871 177 V CB 0.696 32.574 31.823 0.091 0.000 0.988 177 V HN 0.927 nan 8.190 nan 0.000 0.432 178 I N 1.247 121.722 120.570 -0.160 0.000 3.074 178 I HA 1.129 5.299 4.170 0.001 0.000 0.310 178 I C 0.007 176.114 176.117 -0.017 0.000 1.153 178 I CA -0.780 60.450 61.300 -0.116 0.000 0.993 178 I CB 2.439 40.277 38.000 -0.270 0.000 1.237 178 I HN 1.108 nan 8.210 nan 0.000 0.443 179 G N 0.886 109.707 108.800 0.036 0.000 2.340 179 G HA2 0.536 4.496 3.960 0.001 0.000 0.298 179 G HA3 0.536 4.496 3.960 0.001 0.000 0.298 179 G C -1.360 173.559 174.900 0.032 0.000 1.498 179 G CA -0.195 44.962 45.100 0.095 0.000 0.847 179 G HN 1.093 nan 8.290 nan 0.000 0.594 183 G N 0.579 109.480 108.800 0.167 0.000 2.408 183 G HA2 -0.119 3.841 3.960 0.001 0.000 0.217 183 G HA3 -0.119 3.841 3.960 0.001 0.000 0.217 183 G C 1.133 176.108 174.900 0.125 0.000 1.150 183 G CA 1.025 46.225 45.100 0.167 0.000 0.776 183 G HN 0.452 nan 8.290 nan 0.000 0.542 184 G N 0.903 109.746 108.800 0.072 0.000 2.422 184 G HA2 0.116 4.077 3.960 0.001 0.000 0.218 184 G HA3 0.116 4.077 3.960 0.001 0.000 0.218 184 G C 1.987 176.881 174.900 -0.010 0.000 1.140 184 G CA 1.388 46.499 45.100 0.018 0.000 0.775 184 G HN 0.595 nan 8.290 nan 0.000 0.545 185 A N 0.724 123.545 122.820 0.001 0.000 1.898 185 A HA 0.125 4.446 4.320 0.001 0.000 0.216 185 A C 2.400 179.832 177.584 -0.253 0.000 1.181 185 A CA 1.099 53.095 52.037 -0.069 0.000 0.620 185 A CB -0.389 18.614 19.000 0.004 0.000 0.819 185 A HN 0.335 nan 8.150 nan 0.000 0.442 186 L N -0.819 120.210 121.223 -0.322 0.000 2.093 186 L HA -0.183 4.157 4.340 0.001 0.000 0.208 186 L C 3.107 179.621 176.870 -0.594 0.000 1.085 186 L CA 0.965 55.393 54.840 -0.687 0.000 0.755 186 L CB -0.689 40.713 42.059 -1.094 0.000 0.904 186 L HN 0.459 nan 8.230 nan 0.000 0.435 187 A N 0.725 123.431 122.820 -0.190 0.000 1.865 187 A HA -0.207 4.114 4.320 0.001 0.000 0.217 187 A C 2.202 179.752 177.584 -0.057 0.000 1.191 187 A CA 1.679 53.763 52.037 0.078 0.000 0.623 187 A CB -0.690 18.395 19.000 0.142 0.000 0.826 187 A HN 0.331 nan 8.150 nan 0.000 0.444 188 I N -0.318 120.189 120.570 -0.106 0.000 2.226 188 I HA -0.278 3.892 4.170 0.001 0.000 0.245 188 I C 2.947 178.953 176.117 -0.184 0.000 1.100 188 I CA 1.064 62.298 61.300 -0.109 0.000 1.374 188 I CB -0.331 37.615 38.000 -0.090 0.000 1.057 188 I HN 0.373 nan 8.210 nan 0.000 0.413 189 A N 0.664 123.277 122.820 -0.345 0.000 1.930 189 A HA -0.114 4.206 4.320 0.001 0.000 0.217 189 A C 2.532 179.887 177.584 -0.382 0.000 1.175 189 A CA 1.705 53.439 52.037 -0.505 0.000 0.627 189 A CB -0.707 17.612 19.000 -1.135 0.000 0.815 189 A HN 0.428 nan 8.150 nan 0.000 0.443 190 A N -0.120 122.514 122.820 -0.310 0.000 1.898 190 A HA 0.201 4.521 4.320 0.001 0.000 0.216 190 A C 2.460 179.995 177.584 -0.081 0.000 1.181 190 A CA 1.888 53.829 52.037 -0.160 0.000 0.620 190 A CB -0.926 18.051 19.000 -0.037 0.000 0.819 190 A HN 1.037 nan 8.150 nan 0.000 0.442 191 A N -0.405 122.380 122.820 -0.058 0.000 2.015 191 A HA 0.246 4.566 4.320 0.001 0.000 0.219 191 A C 2.353 179.936 177.584 -0.003 0.000 1.163 191 A CA 1.775 53.800 52.037 -0.020 0.000 0.646 191 A CB -0.680 18.316 19.000 -0.006 0.000 0.806 191 A HN 0.960 nan 8.150 nan 0.000 0.448 192 A N -0.655 122.161 122.820 -0.007 0.000 1.970 192 A HA 0.220 4.540 4.320 0.001 0.000 0.216 192 A C 1.936 179.601 177.584 0.136 0.000 1.170 192 A CA 1.085 53.193 52.037 0.118 0.000 0.645 192 A CB -0.298 18.762 19.000 0.100 0.000 0.816 192 A HN 0.441 nan 8.150 nan 0.000 0.447 193 L N -1.231 119.982 121.223 -0.017 0.000 2.513 193 L HA 0.175 4.515 4.340 0.001 0.000 0.222 193 L C 0.920 177.750 176.870 -0.067 0.000 1.096 193 L CA 0.382 55.186 54.840 -0.060 0.000 0.857 193 L CB 0.299 42.262 42.059 -0.159 0.000 1.026 193 L HN 0.323 nan 8.230 nan 0.000 0.469 194 S N -0.298 115.370 115.700 -0.054 0.000 2.541 194 S HA 0.256 4.727 4.470 0.001 0.000 0.280 194 S C -0.311 174.266 174.600 -0.038 0.000 1.112 194 S CA -0.716 57.453 58.200 -0.050 0.000 0.925 194 S CB 1.524 64.697 63.200 -0.045 0.000 1.067 194 S HN 0.292 nan 8.310 nan 0.000 0.479 195 D N 3.860 124.236 120.400 -0.040 0.000 2.340 195 D HA 0.126 4.766 4.640 0.001 0.000 0.217 195 D C 1.357 177.647 176.300 -0.016 0.000 1.081 195 D CA -0.066 53.918 54.000 -0.027 0.000 0.842 195 D CB -0.264 40.517 40.800 -0.031 0.000 0.934 195 D HN 0.557 nan 8.370 nan 0.000 0.511 196 I N 0.044 120.598 120.570 -0.026 0.000 2.179 196 I HA -0.067 4.103 4.170 0.001 0.000 0.242 196 I C -1.175 174.934 176.117 -0.013 0.000 1.088 196 I CA 0.379 61.662 61.300 -0.028 0.000 1.357 196 I CB -1.342 36.624 38.000 -0.056 0.000 1.051 196 I HN -0.058 nan 8.210 nan 0.000 0.409 197 P HA -0.035 nan 4.420 nan 0.000 0.268 197 P C 0.271 177.574 177.300 0.004 0.000 1.204 197 P CA 0.577 63.676 63.100 -0.002 0.000 0.768 197 P CB 0.697 32.400 31.700 0.005 0.000 0.842 198 K N 2.843 123.247 120.400 0.007 0.000 2.128 198 K HA 0.069 4.389 4.320 0.001 0.000 0.202 198 K C 0.424 177.008 176.600 -0.027 0.000 1.050 198 K CA 0.817 57.106 56.287 0.003 0.000 0.966 198 K CB 0.263 32.775 32.500 0.020 0.000 0.759 198 K HN 0.378 nan 8.250 nan 0.000 0.454 199 V N -1.503 118.399 119.914 -0.021 0.000 3.102 199 V HA 0.659 4.779 4.120 0.001 0.000 0.312 199 V C -0.874 175.269 176.094 0.082 0.000 1.135 199 V CA -1.023 61.280 62.300 0.005 0.000 1.022 199 V CB 2.040 33.808 31.823 -0.092 0.000 1.056 199 V HN -0.197 nan 8.190 nan 0.000 0.436 200 V N 1.522 121.524 119.914 0.146 0.000 2.638 200 V HA 0.670 4.790 4.120 0.001 0.000 0.306 200 V C -0.704 175.396 176.094 0.010 0.000 1.052 200 V CA -0.442 61.899 62.300 0.067 0.000 0.885 200 V CB 1.968 33.807 31.823 0.028 0.000 0.999 200 V HN 0.836 nan 8.190 nan 0.000 0.424 201 V N 3.461 123.361 119.914 -0.023 0.000 2.483 201 V HA 0.873 4.993 4.120 0.001 0.000 0.297 201 V C 0.012 176.093 176.094 -0.023 0.000 1.027 201 V CA -0.433 61.820 62.300 -0.078 0.000 0.855 201 V CB 1.709 33.484 31.823 -0.079 0.000 0.995 201 V HN 1.022 nan 8.190 nan 0.000 0.424 202 A N 3.317 126.121 122.820 -0.026 0.000 2.353 202 A HA 0.786 5.106 4.320 0.001 0.000 0.299 202 A C -1.136 176.350 177.584 -0.164 0.000 1.089 202 A CA -0.662 51.340 52.037 -0.059 0.000 0.736 202 A CB 0.965 19.935 19.000 -0.051 0.000 1.195 202 A HN 0.757 nan 8.150 nan 0.000 0.447 203 D N 2.369 122.587 120.400 -0.303 0.000 2.280 203 D HA 0.416 5.057 4.640 0.001 0.000 0.243 203 D C -0.264 175.449 176.300 -0.978 0.000 1.129 203 D CA 0.336 53.870 54.000 -0.778 0.000 0.848 203 D CB 0.125 40.332 40.800 -0.989 0.000 1.107 203 D HN 0.559 nan 8.370 nan 0.000 0.471 204 Y N -0.007 120.224 120.300 -0.116 0.000 3.003 204 Y HA -0.212 4.339 4.550 0.001 0.000 0.211 204 Y C -2.109 173.856 175.900 0.108 0.000 1.192 204 Y CA -1.259 56.842 58.100 0.002 0.000 0.795 204 Y CB -2.180 36.310 38.460 0.049 0.000 1.172 204 Y HN 0.283 nan 8.280 nan 0.000 0.420 205 P HA -0.078 nan 4.420 nan 0.000 0.264 205 P C 0.100 177.570 177.300 0.284 0.000 1.183 205 P CA 0.476 63.670 63.100 0.156 0.000 0.763 205 P CB 0.901 32.638 31.700 0.061 0.000 0.807 206 Y N 4.662 125.028 120.300 0.110 0.000 2.453 206 Y HA 0.272 4.823 4.550 0.001 0.000 0.344 206 Y C 1.223 177.128 175.900 0.008 0.000 1.323 206 Y CA -0.984 57.147 58.100 0.053 0.000 1.526 206 Y CB 0.122 38.579 38.460 -0.005 0.000 1.603 206 Y HN 0.276 nan 8.280 nan 0.000 0.563 207 L N 1.844 122.642 121.223 -0.708 0.000 3.739 207 L HA -0.245 4.095 4.340 0.001 0.000 0.442 207 L C -0.409 176.112 176.870 -0.582 0.000 1.241 207 L CA 0.947 55.431 54.840 -0.594 0.000 0.819 207 L CB -2.032 39.926 42.059 -0.168 0.000 1.679 207 L HN 0.442 nan 8.230 nan 0.000 0.889 208 S N 0.639 116.048 115.700 -0.485 0.000 2.594 208 S HA 0.591 5.062 4.470 0.001 0.000 0.296 208 S C 0.375 174.776 174.600 -0.331 0.000 1.124 208 S CA -0.229 57.779 58.200 -0.320 0.000 1.011 208 S CB 1.450 64.620 63.200 -0.050 0.000 1.016 208 S HN 0.522 nan 8.310 nan 0.000 0.485 209 N N 3.276 121.818 118.700 -0.263 0.000 2.708 209 N HA -0.166 4.574 4.740 0.001 0.000 0.255 209 N C 0.101 175.535 175.510 -0.127 0.000 1.046 209 N CA 0.710 53.693 53.050 -0.112 0.000 0.715 209 N CB -1.816 36.682 38.487 0.019 0.000 0.895 209 N HN 0.587 nan 8.380 nan 0.000 0.545 210 F N 0.543 120.522 119.950 0.047 0.000 2.087 210 F HA -0.214 4.313 4.527 0.001 0.000 0.299 210 F C 2.158 178.042 175.800 0.140 0.000 1.100 210 F CA 2.060 60.120 58.000 0.100 0.000 1.226 210 F CB -0.302 38.861 39.000 0.272 0.000 0.983 210 F HN 0.406 nan 8.300 nan 0.000 0.479 211 E N -0.582 119.759 120.200 0.235 0.000 2.209 211 E HA -0.236 4.114 4.350 0.001 0.000 0.196 211 E C 2.289 178.870 176.600 -0.032 0.000 0.993 211 E CA 1.072 57.413 56.400 -0.099 0.000 0.819 211 E CB -0.200 29.304 29.700 -0.328 0.000 0.745 211 E HN 0.381 nan 8.360 nan 0.000 0.477 212 R N 0.423 120.921 120.500 -0.003 0.000 2.105 212 R HA 0.061 4.401 4.340 0.001 0.000 0.214 212 R C 2.295 178.562 176.300 -0.056 0.000 1.091 212 R CA 0.878 56.968 56.100 -0.016 0.000 1.007 212 R CB -0.081 30.232 30.300 0.022 0.000 0.912 212 R HN 0.109 nan 8.270 nan 0.000 0.450 213 A N 1.260 123.982 122.820 -0.162 0.000 1.903 213 A HA -0.189 4.131 4.320 0.001 0.000 0.219 213 A C 2.143 179.625 177.584 -0.171 0.000 1.191 213 A CA 2.132 53.928 52.037 -0.401 0.000 0.638 213 A CB -1.015 17.246 19.000 -1.231 0.000 0.823 213 A HN 0.350 nan 8.150 nan 0.000 0.451 214 V N -2.910 117.017 119.914 0.021 0.000 3.078 214 V HA -0.105 4.016 4.120 0.001 0.000 0.265 214 V C 1.035 177.214 176.094 0.142 0.000 1.122 214 V CA 2.334 64.733 62.300 0.166 0.000 1.141 214 V CB -0.607 31.426 31.823 0.349 0.000 0.735 214 V HN 0.388 nan 8.190 nan 0.000 0.498 215 D N -0.528 119.923 120.400 0.085 0.000 2.417 215 D HA 0.222 4.862 4.640 0.001 0.000 0.207 215 D C 1.797 178.134 176.300 0.061 0.000 1.075 215 D CA 0.696 54.738 54.000 0.071 0.000 0.851 215 D CB 1.270 42.094 40.800 0.040 0.000 0.976 215 D HN 0.471 nan 8.370 nan 0.000 0.505 216 V N 0.378 120.327 119.914 0.057 0.000 3.151 216 V HA 0.300 4.420 4.120 0.001 0.000 0.241 216 V C 1.067 177.279 176.094 0.197 0.000 1.173 216 V CA 0.190 62.552 62.300 0.103 0.000 1.154 216 V CB 0.112 31.957 31.823 0.037 0.000 0.898 216 V HN 0.099 nan 8.190 nan 0.000 0.473 217 A N 0.336 123.247 122.820 0.153 0.000 2.520 217 A HA 0.305 4.625 4.320 0.001 0.000 0.235 217 A C 0.624 178.285 177.584 0.127 0.000 1.065 217 A CA 0.597 52.748 52.037 0.191 0.000 0.764 217 A CB 0.043 19.196 19.000 0.255 0.000 1.002 217 A HN 0.454 nan 8.150 nan 0.000 0.502 218 L N 0.499 121.754 121.223 0.053 0.000 2.858 218 L HA 0.261 4.601 4.340 0.001 0.000 0.251 218 L C 0.241 177.106 176.870 -0.009 0.000 1.149 218 L CA 0.134 54.967 54.840 -0.012 0.000 0.955 218 L CB -0.091 41.887 42.059 -0.136 0.000 1.289 218 L HN 0.714 nan 8.230 nan 0.000 0.542 219 E N -0.540 119.671 120.200 0.018 0.000 2.456 219 E HA 0.360 4.711 4.350 0.001 0.000 0.276 219 E C -0.912 175.712 176.600 0.041 0.000 0.981 219 E CA -0.827 55.579 56.400 0.010 0.000 0.814 219 E CB 1.274 30.955 29.700 -0.032 0.000 1.382 219 E HN -0.142 nan 8.360 nan 0.000 0.459 220 Q N 0.734 120.547 119.800 0.023 0.000 2.535 220 Q HA 0.174 4.514 4.340 0.001 0.000 0.228 220 Q C -1.708 174.243 176.000 -0.081 0.000 1.062 220 Q CA -1.231 54.583 55.803 0.019 0.000 0.967 220 Q CB -0.015 28.747 28.738 0.040 0.000 1.273 220 Q HN 0.261 nan 8.270 nan 0.000 0.554 221 P HA 0.080 nan 4.420 nan 0.000 0.267 221 P C 0.451 177.795 177.300 0.072 0.000 1.289 221 P CA 0.233 63.242 63.100 -0.150 0.000 0.866 221 P CB 0.175 31.474 31.700 -0.669 0.000 1.309 222 Y N 0.873 121.301 120.300 0.213 0.000 2.207 222 Y HA -0.127 4.424 4.550 0.000 0.000 0.287 222 Y C 2.079 178.066 175.900 0.145 0.000 1.156 222 Y CA 1.171 59.420 58.100 0.247 0.000 1.182 222 Y CB -1.341 37.274 38.460 0.257 0.000 0.979 222 Y HN -0.127 nan 8.280 nan 0.000 0.521 223 L N -0.300 121.088 121.223 0.275 0.000 2.549 223 L HA -0.188 4.153 4.340 0.001 0.000 0.230 223 L C 2.016 178.952 176.870 0.109 0.000 1.162 223 L CA 0.935 55.878 54.840 0.172 0.000 0.834 223 L CB -0.517 41.621 42.059 0.132 0.000 0.947 223 L HN 0.288 nan 8.230 nan 0.000 0.452 224 E N 0.635 120.897 120.200 0.103 0.000 2.153 224 E HA -0.216 4.135 4.350 0.001 0.000 0.194 224 E C 2.264 178.865 176.600 0.001 0.000 0.988 224 E CA 1.106 57.543 56.400 0.062 0.000 0.811 224 E CB -0.035 29.709 29.700 0.073 0.000 0.746 224 E HN 0.547 nan 8.360 nan 0.000 0.466 225 I N 1.328 121.875 120.570 -0.038 0.000 2.179 225 I HA -0.287 3.884 4.170 0.001 0.000 0.242 225 I C 1.769 177.650 176.117 -0.393 0.000 1.088 225 I CA 1.075 62.202 61.300 -0.289 0.000 1.357 225 I CB -0.362 37.500 38.000 -0.231 0.000 1.051 225 I HN 0.081 nan 8.210 nan 0.000 0.409 226 N N 0.709 119.363 118.700 -0.078 0.000 2.104 226 N HA -0.163 4.578 4.740 0.001 0.000 0.190 226 N C 1.927 177.460 175.510 0.039 0.000 1.024 226 N CA 1.675 54.762 53.050 0.062 0.000 0.853 226 N CB -0.368 38.201 38.487 0.136 0.000 1.008 226 N HN 0.176 nan 8.380 nan 0.000 0.424 227 S N -0.308 115.407 115.700 0.025 0.000 2.382 227 S HA -0.161 4.310 4.470 0.001 0.000 0.228 227 S C 1.674 176.290 174.600 0.026 0.000 1.027 227 S CA 0.781 59.002 58.200 0.036 0.000 0.991 227 S CB -0.472 62.754 63.200 0.042 0.000 0.823 227 S HN 0.443 nan 8.310 nan 0.000 0.469 228 Y N 1.779 121.982 120.300 -0.161 0.000 2.145 228 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 228 Y C 1.737 177.601 175.900 -0.061 0.000 1.145 228 Y CA 1.373 59.370 58.100 -0.172 0.000 1.148 228 Y CB -0.560 37.700 38.460 -0.334 0.000 0.981 228 Y HN 0.178 nan 8.280 nan 0.000 0.507 229 F N 0.322 120.266 119.950 -0.009 0.000 2.216 229 F HA -0.094 4.433 4.527 0.000 0.000 0.300 229 F C 2.395 178.137 175.800 -0.097 0.000 1.085 229 F CA 1.290 59.234 58.000 -0.094 0.000 1.326 229 F CB -1.013 38.006 39.000 0.032 0.000 1.027 229 F HN -0.007 nan 8.300 nan 0.000 0.497 230 R N -0.013 120.555 120.500 0.114 0.000 2.120 230 R HA -0.093 4.248 4.340 0.001 0.000 0.234 230 R C 2.055 178.350 176.300 -0.008 0.000 1.123 230 R CA 1.121 57.254 56.100 0.056 0.000 0.975 230 R CB -0.241 30.087 30.300 0.048 0.000 0.866 230 R HN 0.247 nan 8.270 nan 0.000 0.446 231 R N -0.362 120.097 120.500 -0.068 0.000 2.276 231 R HA 0.072 4.412 4.340 0.001 0.000 0.196 231 R C -0.207 176.002 176.300 -0.151 0.000 0.961 231 R CA 0.439 56.476 56.100 -0.105 0.000 1.024 231 R CB 0.270 30.504 30.300 -0.111 0.000 0.940 231 R HN 0.118 nan 8.270 nan 0.000 0.480 232 N N -0.453 118.127 118.700 -0.199 0.000 2.690 232 N HA 0.009 4.749 4.740 0.001 0.000 0.255 232 N C -0.016 175.447 175.510 -0.079 0.000 1.195 232 N CA -0.186 52.755 53.050 -0.182 0.000 0.790 232 N CB 1.776 40.049 38.487 -0.356 0.000 1.216 232 N HN -0.042 nan 8.380 nan 0.000 0.528 233 S N -0.695 114.979 115.700 -0.044 0.000 2.474 233 S HA -0.132 4.338 4.470 0.001 0.000 0.235 233 S C 0.763 175.345 174.600 -0.031 0.000 0.997 233 S CA 0.211 58.398 58.200 -0.022 0.000 0.949 233 S CB -0.102 63.089 63.200 -0.016 0.000 0.766 233 S HN 0.467 nan 8.310 nan 0.000 0.517 234 D N 3.563 123.945 120.400 -0.030 0.000 2.502 234 D HA 0.092 4.732 4.640 0.001 0.000 0.249 234 D C -1.554 174.725 176.300 -0.035 0.000 1.188 234 D CA -1.612 52.374 54.000 -0.023 0.000 0.890 234 D CB 1.072 41.865 40.800 -0.010 0.000 1.140 234 D HN 0.079 nan 8.370 nan 0.000 0.505 235 P HA -0.142 nan 4.420 nan 0.000 0.216 235 P C 1.052 178.327 177.300 -0.041 0.000 1.150 235 P CA 1.369 64.437 63.100 -0.054 0.000 0.837 235 P CB 0.247 31.924 31.700 -0.037 0.000 0.786 236 K N -0.740 119.652 120.400 -0.014 0.000 2.148 236 K HA -0.058 4.262 4.320 0.001 0.000 0.204 236 K C 1.897 178.513 176.600 0.026 0.000 1.050 236 K CA 0.924 57.215 56.287 0.006 0.000 0.942 236 K CB -0.691 31.817 32.500 0.014 0.000 0.724 236 K HN 0.023 nan 8.250 nan 0.000 0.446 237 V N 1.526 121.459 119.914 0.032 0.000 2.490 237 V HA -0.235 3.886 4.120 0.001 0.000 0.250 237 V C 2.214 178.382 176.094 0.124 0.000 1.061 237 V CA 1.726 64.087 62.300 0.102 0.000 1.064 237 V CB -0.280 31.607 31.823 0.108 0.000 0.670 237 V HN 0.374 nan 8.190 nan 0.000 0.461 238 E N -0.110 120.051 120.200 -0.065 0.000 2.072 238 E HA -0.211 4.139 4.350 0.001 0.000 0.190 238 E C 2.170 178.770 176.600 0.000 0.000 0.982 238 E CA 1.195 57.403 56.400 -0.320 0.000 0.803 238 E CB 0.029 29.341 29.700 -0.647 0.000 0.755 238 E HN 0.723 nan 8.360 nan 0.000 0.453 239 E N 0.450 120.674 120.200 0.040 0.000 2.051 239 E HA -0.224 4.126 4.350 0.001 0.000 0.192 239 E C 2.069 178.740 176.600 0.117 0.000 0.991 239 E CA 1.085 57.546 56.400 0.101 0.000 0.799 239 E CB -0.037 29.692 29.700 0.048 0.000 0.748 239 E HN -0.048 nan 8.360 nan 0.000 0.449 240 K N 1.345 121.796 120.400 0.085 0.000 2.009 240 K HA -0.141 4.180 4.320 0.001 0.000 0.210 240 K C 1.957 178.593 176.600 0.060 0.000 1.049 240 K CA 1.585 57.917 56.287 0.075 0.000 0.929 240 K CB -0.619 31.925 32.500 0.074 0.000 0.714 240 K HN 0.122 nan 8.250 nan 0.000 0.440 241 A N -0.173 122.688 122.820 0.069 0.000 1.873 241 A HA -0.163 4.157 4.320 0.001 0.000 0.218 241 A C 2.273 179.768 177.584 -0.150 0.000 1.193 241 A CA 1.900 53.905 52.037 -0.052 0.000 0.629 241 A CB -1.098 17.960 19.000 0.096 0.000 0.826 241 A HN 0.404 nan 8.150 nan 0.000 0.447 242 F N -0.345 119.650 119.950 0.075 0.000 2.293 242 F HA -0.113 4.415 4.527 0.001 0.000 0.300 242 F C 2.405 178.192 175.800 -0.022 0.000 1.086 242 F CA 1.405 59.419 58.000 0.023 0.000 1.375 242 F CB -0.012 39.020 39.000 0.053 0.000 1.045 242 F HN 0.402 nan 8.300 nan 0.000 0.516 243 E N 0.033 120.324 120.200 0.152 0.000 2.047 243 E HA -0.176 4.174 4.350 0.001 0.000 0.191 243 E C 1.989 178.650 176.600 0.102 0.000 0.987 243 E CA 1.760 58.213 56.400 0.088 0.000 0.799 243 E CB -0.046 29.710 29.700 0.093 0.000 0.752 243 E HN 0.251 nan 8.360 nan 0.000 0.449 244 T N 1.625 116.216 114.554 0.061 0.000 2.674 244 T HA -0.134 4.216 4.350 0.001 0.000 0.265 244 T C 1.930 176.674 174.700 0.073 0.000 1.039 244 T CA 1.228 63.360 62.100 0.054 0.000 1.150 244 T CB -0.250 68.516 68.868 -0.170 0.000 0.864 244 T HN 0.154 nan 8.240 nan 0.000 0.427 245 L N 1.775 122.898 121.223 -0.167 0.000 2.127 245 L HA -0.138 4.202 4.340 0.001 0.000 0.211 245 L C 2.872 179.851 176.870 0.182 0.000 1.089 245 L CA 1.362 56.064 54.840 -0.231 0.000 0.757 245 L CB -0.853 40.780 42.059 -0.710 0.000 0.899 245 L HN 0.396 nan 8.230 nan 0.000 0.434 246 S N -0.938 114.828 115.700 0.111 0.000 2.419 246 S HA -0.232 4.238 4.470 0.001 0.000 0.235 246 S C 1.792 176.413 174.600 0.035 0.000 1.019 246 S CA 1.034 59.257 58.200 0.038 0.000 0.982 246 S CB -0.780 62.319 63.200 -0.168 0.000 0.789 246 S HN 0.445 nan 8.310 nan 0.000 0.490 247 Y N 0.530 120.839 120.300 0.015 0.000 2.571 247 Y HA 0.224 4.775 4.550 0.001 0.000 0.294 247 Y C 1.125 176.938 175.900 -0.145 0.000 1.141 247 Y CA 0.370 58.371 58.100 -0.164 0.000 1.308 247 Y CB -0.340 37.471 38.460 -1.081 0.000 1.002 247 Y HN 0.341 nan 8.280 nan 0.000 0.551 248 F N -1.911 118.397 119.950 0.597 0.000 2.706 248 F HA 0.164 4.691 4.527 0.000 0.000 0.313 248 F C 0.558 176.719 175.800 0.602 0.000 1.096 248 F CA -0.790 57.594 58.000 0.641 0.000 1.219 248 F CB 0.284 39.526 39.000 0.403 0.000 1.051 248 F HN -0.234 nan 8.300 nan 0.000 0.568 249 D N 1.933 122.706 120.400 0.623 0.000 2.417 249 D HA 0.061 4.701 4.640 0.001 0.000 0.250 249 D C 1.421 177.787 176.300 0.111 0.000 1.166 249 D CA 0.313 54.526 54.000 0.356 0.000 0.881 249 D CB 1.124 42.086 40.800 0.270 0.000 1.164 249 D HN 0.187 nan 8.370 nan 0.000 0.467 250 L N 4.547 125.774 121.223 0.006 0.000 2.187 250 L HA -0.193 4.147 4.340 0.001 0.000 0.213 250 L C 2.319 179.110 176.870 -0.132 0.000 1.100 250 L CA 0.836 55.645 54.840 -0.051 0.000 0.765 250 L CB -0.504 41.525 42.059 -0.049 0.000 0.904 250 L HN 0.622 nan 8.230 nan 0.000 0.437 251 I N -2.877 117.583 120.570 -0.184 0.000 2.756 251 I HA -0.173 3.997 4.170 0.001 0.000 0.262 251 I C 1.699 177.452 176.117 -0.607 0.000 1.225 251 I CA 1.349 62.420 61.300 -0.381 0.000 1.472 251 I CB -0.373 37.386 38.000 -0.402 0.000 1.094 251 I HN 0.245 nan 8.210 nan 0.000 0.454 252 N N 0.978 119.396 118.700 -0.470 0.000 2.356 252 N HA 0.199 4.939 4.740 0.001 0.000 0.178 252 N C 1.730 176.831 175.510 -0.681 0.000 1.075 252 N CA 0.680 53.310 53.050 -0.699 0.000 0.889 252 N CB 0.533 38.499 38.487 -0.868 0.000 0.999 252 N HN 0.425 nan 8.380 nan 0.000 0.464 253 L N 0.291 121.294 121.223 -0.367 0.000 2.357 253 L HA 0.251 4.591 4.340 0.001 0.000 0.211 253 L C 2.309 179.015 176.870 -0.272 0.000 1.075 253 L CA 0.199 54.828 54.840 -0.351 0.000 0.830 253 L CB -0.225 41.738 42.059 -0.160 0.000 0.996 253 L HN -0.028 nan 8.230 nan 0.000 0.467 254 A N 0.871 123.575 122.820 -0.194 0.000 1.927 254 A HA -0.247 4.073 4.320 0.001 0.000 0.220 254 A C 2.322 179.871 177.584 -0.058 0.000 1.185 254 A CA 2.085 54.065 52.037 -0.094 0.000 0.639 254 A CB -1.407 17.565 19.000 -0.047 0.000 0.820 254 A HN 0.445 nan 8.150 nan 0.000 0.451 255 G N -2.322 106.412 108.800 -0.110 0.000 2.479 255 G HA2 -0.214 3.746 3.960 0.001 0.000 0.220 255 G HA3 -0.214 3.746 3.960 0.001 0.000 0.220 255 G C 1.100 176.116 174.900 0.193 0.000 1.115 255 G CA 0.912 46.010 45.100 -0.004 0.000 0.757 255 G HN 0.639 nan 8.290 nan 0.000 0.560 256 W N 0.287 121.581 121.300 -0.009 0.000 3.003 256 W HA 0.352 5.012 4.660 0.000 0.000 0.257 256 W C 0.495 176.997 176.519 -0.029 0.000 1.308 256 W CA -1.179 56.160 57.345 -0.009 0.000 1.529 256 W CB -0.666 28.793 29.460 -0.001 0.000 1.115 256 W HN -0.179 nan 8.180 nan 0.000 0.659 257 V N 3.327 123.342 119.914 0.168 0.000 2.479 257 V HA 0.008 4.128 4.120 0.001 0.000 0.281 257 V C 1.134 177.262 176.094 0.056 0.000 1.031 257 V CA 0.333 62.681 62.300 0.080 0.000 1.038 257 V CB 0.825 32.666 31.823 0.032 0.000 0.981 257 V HN -0.024 nan 8.190 nan 0.000 0.478 258 K N 2.892 123.316 120.400 0.040 0.000 2.402 258 K HA 0.217 4.538 4.320 0.001 0.000 0.203 258 K C 0.299 176.908 176.600 0.015 0.000 1.077 258 K CA -0.126 56.175 56.287 0.025 0.000 1.051 258 K CB 0.743 33.253 32.500 0.017 0.000 0.907 258 K HN 0.617 nan 8.250 nan 0.000 0.554 259 Q N 1.615 121.423 119.800 0.014 0.000 2.299 259 Q HA 0.207 4.547 4.340 0.001 0.000 0.246 259 Q C -2.576 173.434 176.000 0.017 0.000 0.935 259 Q CA -1.891 53.916 55.803 0.007 0.000 0.887 259 Q CB 0.233 28.976 28.738 0.007 0.000 1.223 259 Q HN -0.123 nan 8.270 nan 0.000 0.439 260 P HA -0.013 nan 4.420 nan 0.000 0.264 260 P C -1.029 176.367 177.300 0.161 0.000 1.193 260 P CA 0.348 63.476 63.100 0.045 0.000 0.763 260 P CB 0.663 32.265 31.700 -0.164 0.000 0.810 261 T N 3.935 118.565 114.554 0.127 0.000 2.861 261 T HA 0.533 4.884 4.350 0.001 0.000 0.287 261 T C -0.902 173.723 174.700 -0.127 0.000 1.003 261 T CA -0.391 61.723 62.100 0.024 0.000 0.977 261 T CB 0.854 69.738 68.868 0.026 0.000 0.996 261 T HN 0.112 nan 8.240 nan 0.000 0.448 262 L N 3.937 124.924 121.223 -0.394 0.000 2.349 262 L HA 0.738 5.078 4.340 0.001 0.000 0.278 262 L C -1.027 175.757 176.870 -0.143 0.000 0.996 262 L CA -0.377 54.205 54.840 -0.430 0.000 0.825 262 L CB 1.065 42.506 42.059 -1.030 0.000 1.243 262 L HN 0.695 nan 8.230 nan 0.000 0.412 263 M N 3.648 123.180 119.600 -0.114 0.000 2.662 263 M HA 0.871 5.351 4.480 0.001 0.000 0.310 263 M C -0.725 175.315 176.300 -0.433 0.000 1.204 263 M CA -0.679 54.497 55.300 -0.208 0.000 0.891 263 M CB 2.348 34.822 32.600 -0.211 0.000 1.732 263 M HN 0.723 nan 8.290 nan 0.000 0.467 264 A N 1.739 124.158 122.820 -0.669 0.000 2.515 264 A HA 0.962 5.282 4.320 0.001 0.000 0.296 264 A C -1.786 175.598 177.584 -0.334 0.000 1.094 264 A CA -0.566 50.993 52.037 -0.797 0.000 0.718 264 A CB 1.821 19.701 19.000 -1.867 0.000 1.307 264 A HN 0.728 nan 8.150 nan 0.000 0.408 265 I N 0.046 120.544 120.570 -0.120 0.000 2.743 265 I HA 0.617 4.787 4.170 0.001 0.000 0.292 265 I C -0.044 176.179 176.117 0.176 0.000 1.343 265 I CA 0.008 61.349 61.300 0.068 0.000 1.038 265 I CB 1.956 39.939 38.000 -0.028 0.000 1.311 265 I HN 0.937 nan 8.210 nan 0.000 0.426 266 G N 6.500 115.430 108.800 0.217 0.000 2.343 266 G HA2 0.490 4.451 3.960 0.001 0.000 0.319 266 G HA3 0.490 4.451 3.960 0.001 0.000 0.319 266 G C 0.445 175.468 174.900 0.205 0.000 1.126 266 G CA -0.554 44.696 45.100 0.249 0.000 0.889 266 G HN 0.741 nan 8.290 nan 0.000 0.457 267 L N 2.235 123.557 121.223 0.166 0.000 2.465 267 L HA 0.067 4.408 4.340 0.001 0.000 0.224 267 L C 1.830 178.812 176.870 0.186 0.000 1.145 267 L CA 0.790 55.702 54.840 0.120 0.000 0.834 267 L CB -0.182 41.892 42.059 0.025 0.000 0.944 267 L HN 0.736 nan 8.230 nan 0.000 0.451 268 I N -4.463 116.236 120.570 0.215 0.000 3.877 268 I HA 0.236 4.407 4.170 0.001 0.000 0.332 268 I C 0.122 176.381 176.117 0.237 0.000 1.525 268 I CA -0.475 60.985 61.300 0.267 0.000 1.146 268 I CB -0.012 38.071 38.000 0.138 0.000 1.137 268 I HN -0.105 nan 8.210 nan 0.000 0.424 269 D N 3.113 123.685 120.400 0.287 0.000 2.358 269 D HA 0.069 4.709 4.640 0.001 0.000 0.258 269 D C 0.558 176.997 176.300 0.232 0.000 1.223 269 D CA 0.231 54.355 54.000 0.206 0.000 0.886 269 D CB 1.175 42.093 40.800 0.197 0.000 1.120 269 D HN 0.378 nan 8.370 nan 0.000 0.482 270 K N 3.312 123.713 120.400 0.002 0.000 2.367 270 K HA 0.149 4.470 4.320 0.001 0.000 0.194 270 K C 1.550 178.146 176.600 -0.007 0.000 1.027 270 K CA 0.069 56.275 56.287 -0.135 0.000 1.075 270 K CB 0.897 33.205 32.500 -0.320 0.000 0.845 270 K HN 0.474 nan 8.250 nan 0.000 0.529 271 I N 0.873 121.410 120.570 -0.056 0.000 2.429 271 I HA -0.095 4.075 4.170 0.001 0.000 0.247 271 I C 0.785 176.932 176.117 0.050 0.000 1.099 271 I CA 0.849 62.043 61.300 -0.177 0.000 1.422 271 I CB 0.292 37.851 38.000 -0.734 0.000 1.112 271 I HN 0.026 nan 8.210 nan 0.000 0.430 272 T N -0.147 114.482 114.554 0.126 0.000 3.155 272 T HA 0.420 4.771 4.350 0.001 0.000 0.384 272 T C -2.595 172.324 174.700 0.365 0.000 1.351 272 T CA -2.094 60.248 62.100 0.404 0.000 1.198 272 T CB 0.568 69.723 68.868 0.478 0.000 1.106 272 T HN -0.193 nan 8.240 nan 0.000 0.564 273 P HA 0.075 nan 4.420 nan 0.000 0.263 273 P C -1.746 175.679 177.300 0.209 0.000 1.175 273 P CA -0.924 62.364 63.100 0.313 0.000 0.761 273 P CB 0.228 32.068 31.700 0.234 0.000 0.794 274 P HA -0.285 nan 4.420 nan 0.000 0.216 274 P C 1.575 179.028 177.300 0.255 0.000 1.154 274 P CA 2.149 65.377 63.100 0.214 0.000 0.865 274 P CB -0.326 31.429 31.700 0.091 0.000 0.789 275 S N -0.933 114.777 115.700 0.017 0.000 2.359 275 S HA -0.229 4.242 4.470 0.001 0.000 0.224 275 S C 2.039 176.781 174.600 0.237 0.000 1.035 275 S CA 2.312 60.497 58.200 -0.024 0.000 1.018 275 S CB -2.303 60.667 63.200 -0.383 0.000 0.876 275 S HN 0.338 nan 8.310 nan 0.000 0.448 276 T N -0.239 114.418 114.554 0.171 0.000 2.915 276 T HA 0.052 4.402 4.350 0.001 0.000 0.269 276 T C 1.726 176.558 174.700 0.220 0.000 1.071 276 T CA 1.074 63.286 62.100 0.186 0.000 1.132 276 T CB -0.763 68.162 68.868 0.096 0.000 0.878 276 T HN 0.268 nan 8.240 nan 0.000 0.479 277 V N -0.142 119.923 119.914 0.251 0.000 2.446 277 V HA 0.121 4.241 4.120 0.001 0.000 0.244 277 V C 2.255 178.454 176.094 0.175 0.000 1.039 277 V CA 0.997 63.411 62.300 0.190 0.000 1.045 277 V CB -0.806 31.111 31.823 0.157 0.000 0.681 277 V HN 0.361 nan 8.190 nan 0.000 0.459 278 F N 0.986 121.020 119.950 0.139 0.000 2.234 278 F HA -0.089 4.438 4.527 0.001 0.000 0.299 278 F C 2.416 178.324 175.800 0.180 0.000 1.087 278 F CA 1.289 59.389 58.000 0.167 0.000 1.340 278 F CB -0.670 38.419 39.000 0.150 0.000 1.031 278 F HN 0.088 nan 8.300 nan 0.000 0.500 279 A N 0.052 123.100 122.820 0.380 0.000 1.883 279 A HA -0.170 4.151 4.320 0.001 0.000 0.217 279 A C 2.432 180.114 177.584 0.164 0.000 1.186 279 A CA 2.024 54.166 52.037 0.174 0.000 0.624 279 A CB -1.366 17.748 19.000 0.190 0.000 0.822 279 A HN 0.320 nan 8.150 nan 0.000 0.444 280 A N -1.677 121.237 122.820 0.156 0.000 1.877 280 A HA -0.108 4.212 4.320 0.001 0.000 0.216 280 A C 2.177 179.823 177.584 0.104 0.000 1.186 280 A CA 1.720 53.822 52.037 0.110 0.000 0.620 280 A CB -0.888 18.155 19.000 0.071 0.000 0.822 280 A HN 0.740 nan 8.150 nan 0.000 0.443 281 Y N 1.493 121.778 120.300 -0.026 0.000 2.165 281 Y HA -0.196 4.354 4.550 0.001 0.000 0.286 281 Y C 1.885 177.750 175.900 -0.058 0.000 1.155 281 Y CA 2.064 60.119 58.100 -0.075 0.000 1.164 281 Y CB -0.226 38.128 38.460 -0.177 0.000 0.978 281 Y HN 0.320 nan 8.280 nan 0.000 0.513 282 N N -0.868 117.788 118.700 -0.073 0.000 2.550 282 N HA -0.133 4.607 4.740 0.001 0.000 0.186 282 N C 0.981 176.276 175.510 -0.359 0.000 1.110 282 N CA 0.886 53.796 53.050 -0.234 0.000 0.912 282 N CB -0.327 38.070 38.487 -0.150 0.000 0.968 282 N HN 0.537 nan 8.380 nan 0.000 0.448 283 H N -0.308 118.663 119.070 -0.165 0.000 2.551 283 H HA 0.249 4.806 4.556 0.001 0.000 0.271 283 H C 0.241 175.471 175.328 -0.162 0.000 0.984 283 H CA -0.114 55.838 56.048 -0.160 0.000 1.164 283 H CB 0.864 30.532 29.762 -0.157 0.000 1.437 283 H HN 0.077 nan 8.280 nan 0.000 0.550 284 L N 1.777 122.927 121.223 -0.121 0.000 2.319 284 L HA 0.146 4.487 4.340 0.001 0.000 0.280 284 L C 0.288 177.066 176.870 -0.152 0.000 1.099 284 L CA 0.210 54.971 54.840 -0.133 0.000 0.828 284 L CB 0.990 42.934 42.059 -0.190 0.000 1.150 284 L HN -0.010 nan 8.230 nan 0.000 0.442 285 E N 2.610 122.765 120.200 -0.076 0.000 2.683 285 E HA 0.334 4.684 4.350 0.001 0.000 0.224 285 E C -0.677 175.903 176.600 -0.033 0.000 1.046 285 E CA -0.131 56.233 56.400 -0.060 0.000 0.811 285 E CB 1.529 31.213 29.700 -0.027 0.000 1.296 285 E HN 0.559 nan 8.360 nan 0.000 0.421 286 T N 0.329 114.855 114.554 -0.046 0.000 2.677 286 T HA 0.015 4.366 4.350 0.001 0.000 0.305 286 T C -1.659 173.037 174.700 -0.006 0.000 1.569 286 T CA -0.793 61.298 62.100 -0.014 0.000 0.984 286 T CB 1.458 70.325 68.868 -0.002 0.000 1.629 286 T HN 0.180 nan 8.240 nan 0.000 0.494 287 D N 2.094 122.508 120.400 0.024 0.000 2.389 287 D HA 0.257 4.897 4.640 0.001 0.000 0.263 287 D C -0.140 176.207 176.300 0.077 0.000 1.255 287 D CA 0.593 54.627 54.000 0.057 0.000 0.914 287 D CB 0.207 41.052 40.800 0.075 0.000 1.116 287 D HN 0.608 nan 8.370 nan 0.000 0.502 288 K N 1.716 122.167 120.400 0.085 0.000 2.522 288 K HA 0.672 4.993 4.320 0.001 0.000 0.275 288 K C -1.597 175.134 176.600 0.219 0.000 1.006 288 K CA -1.024 55.344 56.287 0.135 0.000 0.890 288 K CB 2.165 34.700 32.500 0.058 0.000 1.475 288 K HN 0.074 nan 8.250 nan 0.000 0.441 289 D N 0.501 121.063 120.400 0.268 0.000 2.878 289 D HA 0.266 4.906 4.640 0.001 0.000 0.211 289 D C -2.216 174.015 176.300 -0.115 0.000 1.271 289 D CA -0.525 53.560 54.000 0.141 0.000 0.845 289 D CB 1.798 42.649 40.800 0.085 0.000 1.679 289 D HN 0.510 nan 8.370 nan 0.000 0.536 290 L N 3.391 124.321 121.223 -0.489 0.000 2.298 290 L HA 0.554 4.894 4.340 0.001 0.000 0.284 290 L C -0.916 175.663 176.870 -0.485 0.000 1.013 290 L CA -0.474 53.899 54.840 -0.778 0.000 0.824 290 L CB 0.976 42.057 42.059 -1.630 0.000 1.221 290 L HN 0.185 nan 8.230 nan 0.000 0.418 291 K N 4.860 125.043 120.400 -0.361 0.000 2.285 291 K HA 0.395 4.715 4.320 0.001 0.000 0.286 291 K C -0.882 175.352 176.600 -0.611 0.000 1.072 291 K CA -0.347 55.714 56.287 -0.377 0.000 0.913 291 K CB 1.521 33.985 32.500 -0.060 0.000 1.067 291 K HN 0.430 nan 8.250 nan 0.000 0.479 292 V N 4.623 124.163 119.914 -0.624 0.000 2.427 292 V HA 0.268 4.389 4.120 0.001 0.000 0.286 292 V C -0.802 174.894 176.094 -0.663 0.000 1.034 292 V CA -0.763 61.259 62.300 -0.463 0.000 0.893 292 V CB 0.524 32.246 31.823 -0.169 0.000 0.982 292 V HN 0.502 nan 8.190 nan 0.000 0.452 293 Y N 4.111 124.419 120.300 0.013 0.000 2.447 293 Y HA 0.441 4.991 4.550 0.001 0.000 0.325 293 Y C 1.018 176.978 175.900 0.100 0.000 0.976 293 Y CA -0.917 57.241 58.100 0.097 0.000 1.280 293 Y CB 1.252 39.774 38.460 0.103 0.000 1.104 293 Y HN 0.605 nan 8.280 nan 0.000 0.486 294 R N 1.511 122.036 120.500 0.042 0.000 2.096 294 R HA -0.204 4.136 4.340 0.001 0.000 0.240 294 R C 0.272 176.381 176.300 -0.318 0.000 1.139 294 R CA 2.065 58.009 56.100 -0.260 0.000 0.952 294 R CB -0.512 29.403 30.300 -0.642 0.000 0.854 294 R HN 0.689 nan 8.270 nan 0.000 0.436 295 Y N -1.218 119.192 120.300 0.183 0.000 2.470 295 Y HA 0.316 4.866 4.550 0.001 0.000 0.284 295 Y C -0.340 175.426 175.900 -0.224 0.000 1.188 295 Y CA -0.584 57.503 58.100 -0.022 0.000 1.269 295 Y CB -0.007 38.377 38.460 -0.127 0.000 1.094 295 Y HN -0.128 nan 8.280 nan 0.000 0.518 296 F N -1.017 119.033 119.950 0.166 0.000 2.575 296 F HA 0.736 5.263 4.527 0.001 0.000 0.330 296 F C 0.938 176.782 175.800 0.072 0.000 1.056 296 F CA -1.039 57.024 58.000 0.105 0.000 0.964 296 F CB 1.362 40.398 39.000 0.059 0.000 1.258 296 F HN -0.103 nan 8.300 nan 0.000 0.484 297 G N -1.132 107.800 108.800 0.220 0.000 3.234 297 G HA2 0.172 4.132 3.960 0.001 0.000 0.159 297 G HA3 0.172 4.132 3.960 0.001 0.000 0.159 297 G C -1.367 173.507 174.900 -0.043 0.000 1.175 297 G CA -0.407 44.757 45.100 0.107 0.000 0.900 297 G HN 0.578 nan 8.290 nan 0.000 0.621 298 H N 1.464 120.413 119.070 -0.201 0.000 3.092 298 H HA 0.405 4.962 4.556 0.001 0.000 0.263 298 H C 0.244 175.426 175.328 -0.242 0.000 1.611 298 H CA 0.318 56.091 56.048 -0.458 0.000 1.457 298 H CB -0.552 29.053 29.762 -0.261 0.000 1.731 298 H HN 0.559 nan 8.280 nan 0.000 0.532 299 E N 2.025 122.062 120.200 -0.273 0.000 2.415 299 E HA 0.072 4.422 4.350 0.001 0.000 0.271 299 E C -1.264 175.459 176.600 0.205 0.000 1.094 299 E CA -1.119 55.317 56.400 0.059 0.000 0.881 299 E CB 0.538 30.333 29.700 0.160 0.000 1.581 299 E HN 0.178 nan 8.360 nan 0.000 0.460 300 F N 1.806 121.822 119.950 0.110 0.000 2.504 300 F HA 0.391 4.918 4.527 0.001 0.000 0.369 300 F C -0.430 175.358 175.800 -0.019 0.000 1.082 300 F CA -0.155 57.892 58.000 0.079 0.000 1.216 300 F CB 0.364 39.396 39.000 0.054 0.000 1.108 300 F HN 0.303 nan 8.300 nan 0.000 0.554 301 I N 9.704 129.733 120.570 -0.901 0.000 2.405 301 I HA 0.203 4.374 4.170 0.001 0.000 0.280 301 I C -1.799 173.516 176.117 -1.336 0.000 1.027 301 I CA -1.829 58.750 61.300 -1.202 0.000 1.161 301 I CB 1.380 38.681 38.000 -1.166 0.000 1.300 301 I HN 0.493 nan 8.210 nan 0.000 0.463 302 P HA -0.285 nan 4.420 nan 0.000 0.215 302 P C 1.616 178.655 177.300 -0.434 0.000 1.163 302 P CA 1.672 64.384 63.100 -0.646 0.000 0.894 302 P CB 0.316 31.898 31.700 -0.196 0.000 0.791 303 A N -1.626 120.935 122.820 -0.431 0.000 1.978 303 A HA -0.221 4.099 4.320 0.001 0.000 0.220 303 A C 2.080 179.570 177.584 -0.157 0.000 1.170 303 A CA 1.511 53.424 52.037 -0.206 0.000 0.636 303 A CB -1.809 17.150 19.000 -0.067 0.000 0.810 303 A HN 0.171 nan 8.150 nan 0.000 0.448 304 F N 0.170 119.788 119.950 -0.554 0.000 2.456 304 F HA -0.015 4.512 4.527 0.001 0.000 0.298 304 F C 2.209 177.895 175.800 -0.190 0.000 1.104 304 F CA 1.558 59.370 58.000 -0.314 0.000 1.435 304 F CB -0.237 38.490 39.000 -0.456 0.000 1.078 304 F HN 0.312 nan 8.300 nan 0.000 0.546 305 Q N 0.125 119.721 119.800 -0.339 0.000 2.079 305 Q HA -0.133 4.207 4.340 0.001 0.000 0.200 305 Q C 2.077 177.973 176.000 -0.173 0.000 0.974 305 Q CA 2.626 58.302 55.803 -0.211 0.000 0.840 305 Q CB -0.763 27.974 28.738 -0.003 0.000 0.898 305 Q HN 0.340 nan 8.270 nan 0.000 0.430 306 T N 1.182 115.663 114.554 -0.121 0.000 2.684 306 T HA -0.145 4.205 4.350 0.001 0.000 0.267 306 T C 1.436 176.096 174.700 -0.066 0.000 1.036 306 T CA 1.404 63.474 62.100 -0.049 0.000 1.148 306 T CB -0.265 68.597 68.868 -0.010 0.000 0.863 306 T HN 0.329 nan 8.240 nan 0.000 0.436 307 E N 1.221 121.344 120.200 -0.128 0.000 2.049 307 E HA -0.181 4.170 4.350 0.001 0.000 0.198 307 E C 2.205 178.694 176.600 -0.185 0.000 1.007 307 E CA 1.233 57.558 56.400 -0.125 0.000 0.809 307 E CB -0.333 29.285 29.700 -0.137 0.000 0.749 307 E HN 0.497 nan 8.360 nan 0.000 0.450 308 K N 0.816 120.938 120.400 -0.463 0.000 2.009 308 K HA -0.141 4.179 4.320 0.001 0.000 0.210 308 K C 2.455 179.075 176.600 0.033 0.000 1.049 308 K CA 1.150 57.245 56.287 -0.320 0.000 0.929 308 K CB -0.229 32.009 32.500 -0.437 0.000 0.714 308 K HN 0.033 nan 8.250 nan 0.000 0.440 309 L N 0.548 121.800 121.223 0.048 0.000 2.042 309 L HA -0.196 4.144 4.340 0.001 0.000 0.210 309 L C 2.754 179.731 176.870 0.178 0.000 1.076 309 L CA 1.445 56.377 54.840 0.154 0.000 0.749 309 L CB -0.528 41.585 42.059 0.090 0.000 0.893 309 L HN 0.323 nan 8.230 nan 0.000 0.432 310 S N -0.451 115.325 115.700 0.127 0.000 2.368 310 S HA -0.205 4.265 4.470 0.001 0.000 0.224 310 S C 1.947 176.647 174.600 0.167 0.000 1.029 310 S CA 1.092 59.368 58.200 0.127 0.000 0.988 310 S CB -0.302 62.956 63.200 0.095 0.000 0.838 310 S HN 0.405 nan 8.310 nan 0.000 0.462 311 F N 1.901 121.880 119.950 0.048 0.000 2.084 311 F HA 0.032 4.559 4.527 0.001 0.000 0.296 311 F C 1.851 177.760 175.800 0.183 0.000 1.111 311 F CA 1.536 59.607 58.000 0.118 0.000 1.224 311 F CB -0.335 38.715 39.000 0.084 0.000 0.991 311 F HN 0.168 nan 8.300 nan 0.000 0.471 312 L N 0.072 121.454 121.223 0.264 0.000 2.083 312 L HA -0.239 4.101 4.340 0.001 0.000 0.209 312 L C 2.607 179.596 176.870 0.197 0.000 1.083 312 L CA 1.697 56.620 54.840 0.137 0.000 0.752 312 L CB -0.872 41.200 42.059 0.023 0.000 0.899 312 L HN 0.324 nan 8.230 nan 0.000 0.433 313 Q N 0.662 120.597 119.800 0.226 0.000 2.050 313 Q HA -0.274 4.066 4.340 0.001 0.000 0.202 313 Q C 2.296 178.323 176.000 0.044 0.000 0.980 313 Q CA 1.882 57.800 55.803 0.192 0.000 0.840 313 Q CB 0.019 28.855 28.738 0.163 0.000 0.898 313 Q HN 0.347 nan 8.270 nan 0.000 0.424 314 K N -0.919 119.441 120.400 -0.065 0.000 2.097 314 K HA -0.188 4.133 4.320 0.001 0.000 0.206 314 K C 1.575 177.968 176.600 -0.344 0.000 1.049 314 K CA 1.489 57.638 56.287 -0.231 0.000 0.933 314 K CB -0.058 32.231 32.500 -0.351 0.000 0.717 314 K HN 0.417 nan 8.250 nan 0.000 0.442 315 H N -0.555 118.398 119.070 -0.196 0.000 2.562 315 H HA 0.116 4.672 4.556 0.001 0.000 0.267 315 H C 1.709 176.994 175.328 -0.072 0.000 0.959 315 H CA 0.802 56.731 56.048 -0.198 0.000 1.204 315 H CB 0.593 30.113 29.762 -0.404 0.000 1.430 315 H HN 0.213 nan 8.280 nan 0.000 0.545 316 L N -0.634 120.653 121.223 0.107 0.000 2.663 316 L HA 0.121 4.461 4.340 0.001 0.000 0.218 316 L C 0.377 177.325 176.870 0.130 0.000 1.043 316 L CA -0.033 54.905 54.840 0.163 0.000 0.876 316 L CB 0.335 42.572 42.059 0.297 0.000 1.263 316 L HN -0.039 nan 8.230 nan 0.000 0.486 317 L N 0.000 121.292 121.223 0.116 0.000 2.949 317 L HA 0.000 4.340 4.340 0.001 0.000 0.249 317 L CA 0.000 54.854 54.840 0.023 0.000 0.813 317 L CB 0.000 42.065 42.059 0.010 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502