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_A 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 FLQKHLLL 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 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 Q N 1.009 120.833 119.800 0.040 0.000 2.501 2 Q HA 0.669 5.009 4.340 -0.000 0.000 0.288 2 Q C -1.524 174.566 176.000 0.151 0.000 1.051 2 Q CA -0.579 55.271 55.803 0.079 0.000 0.788 2 Q CB 1.851 30.626 28.738 0.061 0.000 1.469 2 Q HN 0.550 nan 8.270 nan 0.000 0.416 3 L N 3.029 124.332 121.223 0.133 0.000 2.529 3 L HA 0.055 4.395 4.340 -0.000 0.000 0.287 3 L C 0.645 177.670 176.870 0.259 0.000 1.241 3 L CA 1.377 56.309 54.840 0.153 0.000 0.857 3 L CB -0.468 41.612 42.059 0.035 0.000 1.113 3 L HN 0.910 nan 8.230 nan 0.000 0.504 4 F N -1.956 117.977 119.950 -0.028 0.000 2.656 4 F HA 0.297 4.824 4.527 -0.000 0.000 0.384 4 F C 0.549 176.322 175.800 -0.046 0.000 0.822 4 F CA -0.582 57.401 58.000 -0.029 0.000 0.994 4 F CB -0.330 38.661 39.000 -0.015 0.000 1.019 4 F HN 0.375 nan 8.300 nan 0.000 0.611 5 D N 1.944 121.574 120.400 -1.283 0.000 2.348 5 D HA 0.254 4.894 4.640 -0.000 0.000 0.272 5 D C 0.372 176.382 176.300 -0.484 0.000 1.237 5 D CA -0.045 53.385 54.000 -0.951 0.000 1.042 5 D CB 0.552 40.756 40.800 -0.994 0.000 1.117 5 D HN 0.150 nan 8.370 nan 0.000 0.548 6 L N 0.382 121.350 121.223 -0.425 0.000 2.482 6 L HA 0.028 4.368 4.340 -0.000 0.000 0.273 6 L C 1.127 177.816 176.870 -0.301 0.000 1.228 6 L CA -0.223 54.417 54.840 -0.333 0.000 0.827 6 L CB 0.291 42.129 42.059 -0.370 0.000 1.099 6 L HN 0.372 nan 8.230 nan 0.000 0.494 7 S N 1.330 116.891 115.700 -0.232 0.000 2.576 7 S HA 0.014 4.484 4.470 -0.000 0.000 0.272 7 S C 0.857 175.309 174.600 -0.246 0.000 1.352 7 S CA -0.629 57.453 58.200 -0.196 0.000 1.021 7 S CB 0.803 63.918 63.200 -0.142 0.000 0.887 7 S HN 0.556 nan 8.310 nan 0.000 0.542 8 L N 1.111 122.207 121.223 -0.211 0.000 2.079 8 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 8 L C 2.547 179.280 176.870 -0.228 0.000 1.081 8 L CA 2.356 57.052 54.840 -0.241 0.000 0.752 8 L CB -1.281 40.698 42.059 -0.134 0.000 0.896 8 L HN 1.027 nan 8.230 nan 0.000 0.433 9 E N -0.549 119.561 120.200 -0.151 0.000 2.085 9 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 9 E C 1.921 178.444 176.600 -0.129 0.000 0.994 9 E CA 1.690 58.023 56.400 -0.110 0.000 0.801 9 E CB -0.071 29.582 29.700 -0.079 0.000 0.743 9 E HN 0.706 nan 8.360 nan 0.000 0.453 10 E N 0.332 120.435 120.200 -0.163 0.000 2.072 10 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 10 E C 2.326 178.807 176.600 -0.198 0.000 0.982 10 E CA 0.727 57.037 56.400 -0.150 0.000 0.803 10 E CB -0.026 29.576 29.700 -0.163 0.000 0.755 10 E HN 0.293 nan 8.360 nan 0.000 0.453 11 L N 1.196 122.181 121.223 -0.397 0.000 2.043 11 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 11 L C 2.288 178.839 176.870 -0.533 0.000 1.075 11 L CA 1.409 55.820 54.840 -0.715 0.000 0.752 11 L CB -0.407 40.766 42.059 -1.476 0.000 0.891 11 L HN 0.056 nan 8.230 nan 0.000 0.432 12 K N 0.082 120.295 120.400 -0.312 0.000 2.209 12 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 12 K C 1.759 178.424 176.600 0.109 0.000 1.048 12 K CA 1.157 57.504 56.287 0.099 0.000 0.940 12 K CB -0.022 32.531 32.500 0.088 0.000 0.729 12 K HN 0.312 nan 8.250 nan 0.000 0.451 13 K N -0.427 119.991 120.400 0.029 0.000 2.353 13 K HA 0.019 4.339 4.320 -0.000 0.000 0.195 13 K C -0.251 176.378 176.600 0.047 0.000 1.031 13 K CA -0.275 56.027 56.287 0.026 0.000 1.079 13 K CB 0.333 32.833 32.500 0.001 0.000 0.857 13 K HN 0.004 nan 8.250 nan 0.000 0.535 14 Y N 3.127 123.392 120.300 -0.058 0.000 2.587 14 Y HA 0.012 4.562 4.550 -0.000 0.000 0.344 14 Y C -0.330 175.550 175.900 -0.033 0.000 1.061 14 Y CA -0.076 57.993 58.100 -0.052 0.000 1.370 14 Y CB 0.150 38.570 38.460 -0.067 0.000 1.163 14 Y HN -0.230 nan 8.280 nan 0.000 0.527 15 K N 9.372 129.437 120.400 -0.559 0.000 2.803 15 K HA 0.314 4.634 4.320 -0.000 0.000 0.229 15 K C -3.001 173.294 176.600 -0.507 0.000 1.084 15 K CA -1.746 54.187 56.287 -0.590 0.000 1.063 15 K CB 0.775 33.001 32.500 -0.458 0.000 1.254 15 K HN 0.408 nan 8.250 nan 0.000 0.551 16 P HA 0.021 nan 4.420 nan 0.000 0.269 16 P C -0.894 176.393 177.300 -0.021 0.000 1.209 16 P CA -0.111 62.829 63.100 -0.267 0.000 0.776 16 P CB 0.782 32.329 31.700 -0.256 0.000 0.876 17 K N 2.279 122.647 120.400 -0.054 0.000 2.489 17 K HA 0.033 4.353 4.320 -0.000 0.000 0.278 17 K C 0.678 177.213 176.600 -0.109 0.000 1.000 17 K CA 0.131 56.390 56.287 -0.048 0.000 1.012 17 K CB 0.243 32.705 32.500 -0.064 0.000 0.903 17 K HN 0.346 nan 8.250 nan 0.000 0.485 18 K N 0.978 121.276 120.400 -0.170 0.000 2.469 18 K HA -0.056 4.264 4.320 -0.000 0.000 0.274 18 K C 1.073 177.525 176.600 -0.247 0.000 0.983 18 K CA 0.525 56.620 56.287 -0.320 0.000 0.974 18 K CB 0.342 32.620 32.500 -0.371 0.000 0.913 18 K HN 0.701 nan 8.250 nan 0.000 0.493 19 T N -2.122 112.268 114.554 -0.273 0.000 3.085 19 T HA 0.235 4.585 4.350 -0.000 0.000 0.264 19 T C 0.533 175.066 174.700 -0.278 0.000 1.019 19 T CA -0.538 61.436 62.100 -0.211 0.000 0.910 19 T CB 0.371 69.159 68.868 -0.134 0.000 1.059 19 T HN 0.528 nan 8.240 nan 0.000 0.542 20 A N 2.061 124.634 122.820 -0.412 0.000 2.546 20 A HA 0.528 4.848 4.320 -0.000 0.000 0.243 20 A C 0.543 177.953 177.584 -0.289 0.000 1.063 20 A CA -0.274 51.455 52.037 -0.514 0.000 0.757 20 A CB 0.063 18.519 19.000 -0.907 0.000 0.991 20 A HN 0.419 nan 8.150 nan 0.000 0.503 21 R N 2.327 122.664 120.500 -0.271 0.000 2.649 21 R HA 0.346 4.686 4.340 -0.000 0.000 0.270 21 R C -1.701 174.622 176.300 0.038 0.000 1.105 21 R CA -1.691 54.338 56.100 -0.117 0.000 1.193 21 R CB -0.283 29.947 30.300 -0.118 0.000 1.120 21 R HN 0.451 nan 8.270 nan 0.000 0.561 22 P HA -0.099 nan 4.420 nan 0.000 0.221 22 P C -0.288 177.117 177.300 0.174 0.000 1.145 22 P CA 1.212 64.374 63.100 0.102 0.000 0.795 22 P CB 0.167 31.910 31.700 0.072 0.000 0.775 23 D N -2.206 118.328 120.400 0.224 0.000 2.427 23 D HA -0.006 4.634 4.640 -0.000 0.000 0.224 23 D C 1.288 177.826 176.300 0.397 0.000 1.157 23 D CA -0.655 53.501 54.000 0.261 0.000 0.828 23 D CB -0.984 39.940 40.800 0.205 0.000 0.974 23 D HN 0.068 nan 8.370 nan 0.000 0.498 24 F N 3.062 123.174 119.950 0.270 0.000 2.011 24 F HA -0.280 4.247 4.527 -0.000 0.000 0.296 24 F C 2.410 178.521 175.800 0.518 0.000 1.144 24 F CA 2.704 60.912 58.000 0.347 0.000 1.185 24 F CB -0.524 38.565 39.000 0.148 0.000 0.961 24 F HN 0.077 nan 8.300 nan 0.000 0.485 25 S N -0.908 115.161 115.700 0.614 0.000 2.419 25 S HA -0.238 4.232 4.470 -0.000 0.000 0.233 25 S C 1.748 176.523 174.600 0.292 0.000 1.016 25 S CA 1.366 59.922 58.200 0.594 0.000 0.974 25 S CB -0.885 62.657 63.200 0.571 0.000 0.786 25 S HN 0.610 nan 8.310 nan 0.000 0.492 26 D N 0.836 121.375 120.400 0.231 0.000 2.144 26 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 26 D C 1.551 177.885 176.300 0.056 0.000 0.978 26 D CA 0.931 55.006 54.000 0.125 0.000 0.833 26 D CB -0.380 40.493 40.800 0.121 0.000 0.961 26 D HN 0.400 nan 8.370 nan 0.000 0.470 27 F N -0.597 119.275 119.950 -0.130 0.000 2.134 27 F HA -0.053 4.474 4.527 -0.000 0.000 0.299 27 F C 1.573 177.102 175.800 -0.452 0.000 1.097 27 F CA 1.361 59.127 58.000 -0.389 0.000 1.264 27 F CB -0.621 37.970 39.000 -0.681 0.000 1.001 27 F HN 0.054 nan 8.300 nan 0.000 0.479 28 W N 0.963 122.097 121.300 -0.277 0.000 2.467 28 W HA -0.026 4.634 4.660 -0.000 0.000 0.275 28 W C 2.610 178.980 176.519 -0.248 0.000 1.239 28 W CA 0.933 58.075 57.345 -0.339 0.000 1.266 28 W CB -0.269 29.157 29.460 -0.058 0.000 1.112 28 W HN -0.076 nan 8.180 nan 0.000 0.576 29 K N 1.201 121.616 120.400 0.025 0.000 2.025 29 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 29 K C 1.810 178.367 176.600 -0.073 0.000 1.049 29 K CA 1.377 57.655 56.287 -0.016 0.000 0.933 29 K CB -0.151 32.345 32.500 -0.007 0.000 0.714 29 K HN 0.045 nan 8.250 nan 0.000 0.438 30 K N 0.154 120.473 120.400 -0.135 0.000 2.057 30 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 30 K C 2.229 178.714 176.600 -0.193 0.000 1.050 30 K CA 1.593 57.794 56.287 -0.144 0.000 0.935 30 K CB -0.034 32.377 32.500 -0.147 0.000 0.715 30 K HN 0.067 nan 8.250 nan 0.000 0.439 31 S N 1.608 117.074 115.700 -0.389 0.000 2.368 31 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 31 S C 1.942 176.463 174.600 -0.132 0.000 1.030 31 S CA 1.102 59.060 58.200 -0.403 0.000 0.999 31 S CB -0.241 62.481 63.200 -0.797 0.000 0.844 31 S HN 0.193 nan 8.310 nan 0.000 0.459 32 L N 1.088 122.281 121.223 -0.049 0.000 2.131 32 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 32 L C 2.693 179.563 176.870 -0.000 0.000 1.092 32 L CA 1.184 56.029 54.840 0.008 0.000 0.759 32 L CB -0.427 41.642 42.059 0.016 0.000 0.903 32 L HN 0.253 nan 8.230 nan 0.000 0.435 33 E N 0.711 120.900 120.200 -0.019 0.000 2.106 33 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 33 E C 1.925 178.533 176.600 0.013 0.000 0.984 33 E CA 1.370 57.765 56.400 -0.009 0.000 0.806 33 E CB 0.028 29.717 29.700 -0.019 0.000 0.750 33 E HN 0.435 nan 8.360 nan 0.000 0.458 34 E N -0.313 119.908 120.200 0.036 0.000 2.152 34 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 34 E C 2.006 178.668 176.600 0.102 0.000 0.983 34 E CA 0.811 57.263 56.400 0.086 0.000 0.818 34 E CB -0.155 29.663 29.700 0.197 0.000 0.758 34 E HN 0.225 nan 8.360 nan 0.000 0.467 35 L N 1.527 122.828 121.223 0.129 0.000 2.027 35 L HA -0.145 4.194 4.340 -0.000 0.000 0.206 35 L C 2.355 179.247 176.870 0.038 0.000 1.074 35 L CA 1.756 56.666 54.840 0.117 0.000 0.745 35 L CB -0.379 41.744 42.059 0.107 0.000 0.898 35 L HN -0.100 nan 8.230 nan 0.000 0.433 36 R N -0.648 119.864 120.500 0.021 0.000 2.139 36 R HA -0.217 4.123 4.340 -0.000 0.000 0.243 36 R C 2.157 178.456 176.300 -0.003 0.000 1.145 36 R CA 1.884 57.984 56.100 0.001 0.000 0.976 36 R CB -0.208 30.089 30.300 -0.006 0.000 0.866 36 R HN 0.600 nan 8.270 nan 0.000 0.449 37 Q N -0.452 119.346 119.800 -0.003 0.000 2.488 37 Q HA 0.017 4.357 4.340 -0.000 0.000 0.211 37 Q C -0.370 175.620 176.000 -0.016 0.000 0.967 37 Q CA 0.291 56.091 55.803 -0.004 0.000 0.926 37 Q CB 0.610 29.347 28.738 -0.001 0.000 0.992 37 Q HN 0.082 nan 8.270 nan 0.000 0.506 38 V N 2.259 122.144 119.914 -0.049 0.000 2.328 38 V HA 0.106 4.226 4.120 -0.000 0.000 0.278 38 V C 0.017 176.111 176.094 0.001 0.000 1.021 38 V CA -0.691 61.564 62.300 -0.075 0.000 0.838 38 V CB 1.393 33.081 31.823 -0.225 0.000 0.999 38 V HN 0.093 nan 8.190 nan 0.000 0.447 39 E N 2.905 123.128 120.200 0.040 0.000 2.415 39 E HA 0.127 4.477 4.350 -0.000 0.000 0.263 39 E C 1.191 177.820 176.600 0.047 0.000 0.995 39 E CA 0.448 56.870 56.400 0.036 0.000 0.915 39 E CB 1.483 31.209 29.700 0.044 0.000 0.951 39 E HN 0.747 nan 8.360 nan 0.000 0.449 40 A N 4.235 127.071 122.820 0.027 0.000 1.883 40 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 40 A C 0.665 178.297 177.584 0.080 0.000 1.186 40 A CA 1.353 53.418 52.037 0.046 0.000 0.624 40 A CB -0.459 18.517 19.000 -0.040 0.000 0.822 40 A HN 0.857 nan 8.150 nan 0.000 0.444 41 E N -0.676 119.554 120.200 0.050 0.000 2.199 41 E HA -0.154 4.196 4.350 -0.000 0.000 0.208 41 E C -2.159 174.485 176.600 0.073 0.000 1.310 41 E CA 0.273 56.706 56.400 0.055 0.000 0.709 41 E CB -1.574 28.160 29.700 0.057 0.000 1.127 41 E HN 0.646 nan 8.360 nan 0.000 0.354 42 P HA -0.002 nan 4.420 nan 0.000 0.272 42 P C -0.123 177.223 177.300 0.075 0.000 1.223 42 P CA 0.268 63.430 63.100 0.103 0.000 0.784 42 P CB 1.124 32.880 31.700 0.093 0.000 0.923 43 T N -0.663 113.933 114.554 0.071 0.000 2.900 43 T HA 0.598 4.948 4.350 -0.000 0.000 0.295 43 T C -1.014 173.711 174.700 0.041 0.000 1.044 43 T CA -0.818 61.311 62.100 0.047 0.000 0.995 43 T CB 1.240 70.138 68.868 0.050 0.000 1.072 43 T HN 0.178 nan 8.240 nan 0.000 0.473 44 L N 1.797 123.034 121.223 0.023 0.000 2.404 44 L HA 0.608 4.948 4.340 -0.000 0.000 0.272 44 L C -0.531 176.425 176.870 0.144 0.000 0.980 44 L CA -0.524 54.337 54.840 0.035 0.000 0.836 44 L CB 1.588 43.550 42.059 -0.161 0.000 1.238 44 L HN 0.985 nan 8.230 nan 0.000 0.408 45 E N 2.583 122.929 120.200 0.244 0.000 2.185 45 E HA 0.447 4.797 4.350 -0.000 0.000 0.261 45 E C -0.629 176.187 176.600 0.360 0.000 0.879 45 E CA -0.485 56.069 56.400 0.257 0.000 0.756 45 E CB 1.418 31.233 29.700 0.192 0.000 1.152 45 E HN 0.639 nan 8.360 nan 0.000 0.416 46 S N 3.936 119.819 115.700 0.305 0.000 2.563 46 S HA 0.002 4.472 4.470 -0.000 0.000 0.284 46 S C -0.639 174.064 174.600 0.172 0.000 1.331 46 S CA -0.152 58.108 58.200 0.100 0.000 1.047 46 S CB 0.363 63.553 63.200 -0.017 0.000 0.859 46 S HN 0.552 nan 8.310 nan 0.000 0.514 47 Y N 1.310 121.578 120.300 -0.053 0.000 2.386 47 Y HA 0.349 4.899 4.550 -0.000 0.000 0.334 47 Y C -0.899 174.996 175.900 -0.008 0.000 1.002 47 Y CA -1.003 57.126 58.100 0.047 0.000 1.068 47 Y CB 1.366 39.940 38.460 0.190 0.000 1.203 47 Y HN 0.735 nan 8.280 nan 0.000 0.443 48 D N 4.722 124.902 120.400 -0.367 0.000 2.389 48 D HA 0.106 4.746 4.640 -0.000 0.000 0.247 48 D C -1.315 174.870 176.300 -0.192 0.000 1.128 48 D CA 1.027 54.878 54.000 -0.249 0.000 0.884 48 D CB 0.921 41.576 40.800 -0.242 0.000 1.194 48 D HN 0.589 nan 8.370 nan 0.000 0.441 49 Y N 1.958 122.160 120.300 -0.165 0.000 2.482 49 Y HA 0.215 4.765 4.550 -0.000 0.000 0.334 49 Y C -2.304 173.556 175.900 -0.067 0.000 1.091 49 Y CA -1.815 56.228 58.100 -0.095 0.000 1.027 49 Y CB 2.119 40.555 38.460 -0.040 0.000 1.306 49 Y HN 0.167 nan 8.280 nan 0.000 0.446 50 P HA 0.139 nan 4.420 nan 0.000 0.238 50 P C -1.022 176.259 177.300 -0.031 0.000 1.729 50 P CA 0.542 63.518 63.100 -0.207 0.000 1.055 50 P CB 0.324 31.851 31.700 -0.288 0.000 1.980 51 V N 1.464 121.460 119.914 0.137 0.000 3.049 51 V HA 0.480 4.600 4.120 -0.000 0.000 0.309 51 V C -1.032 175.104 176.094 0.070 0.000 1.148 51 V CA -1.088 61.308 62.300 0.161 0.000 0.990 51 V CB 3.214 35.213 31.823 0.294 0.000 1.039 51 V HN 0.222 nan 8.190 nan 0.000 0.430 52 K N 3.237 123.659 120.400 0.036 0.000 2.221 52 K HA 0.667 4.987 4.320 -0.000 0.000 0.258 52 K C 0.568 177.167 176.600 -0.001 0.000 0.944 52 K CA 0.366 56.658 56.287 0.009 0.000 0.823 52 K CB 1.448 33.947 32.500 -0.001 0.000 1.113 52 K HN 1.593 nan 8.250 nan 0.000 0.431 53 G N 1.279 110.074 108.800 -0.009 0.000 2.157 53 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.248 53 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.248 53 G C -0.601 174.281 174.900 -0.031 0.000 0.979 53 G CA 0.102 45.191 45.100 -0.018 0.000 0.650 53 G HN 0.504 nan 8.290 nan 0.000 0.529 54 V N 0.030 119.925 119.914 -0.031 0.000 2.888 54 V HA 0.576 4.696 4.120 -0.000 0.000 0.309 54 V C -0.258 175.796 176.094 -0.067 0.000 1.114 54 V CA -1.106 61.161 62.300 -0.056 0.000 0.940 54 V CB 2.114 33.900 31.823 -0.062 0.000 1.021 54 V HN 0.256 nan 8.190 nan 0.000 0.426 55 K N 2.736 123.084 120.400 -0.087 0.000 2.235 55 K HA 0.747 5.067 4.320 -0.000 0.000 0.266 55 K C -1.105 175.344 176.600 -0.250 0.000 0.980 55 K CA -0.524 55.659 56.287 -0.173 0.000 0.849 55 K CB 2.165 34.600 32.500 -0.109 0.000 1.098 55 K HN 0.444 nan 8.250 nan 0.000 0.445 56 V N 3.925 123.648 119.914 -0.318 0.000 2.630 56 V HA 0.468 4.588 4.120 -0.000 0.000 0.305 56 V C -0.896 175.038 176.094 -0.267 0.000 1.046 56 V CA -0.700 61.503 62.300 -0.162 0.000 0.934 56 V CB 0.704 32.507 31.823 -0.033 0.000 1.003 56 V HN 0.600 nan 8.190 nan 0.000 0.451 57 Y N 1.701 122.149 120.300 0.247 0.000 2.615 57 Y HA 0.740 5.290 4.550 -0.000 0.000 0.341 57 Y C -0.168 175.954 175.900 0.369 0.000 1.089 57 Y CA -1.226 57.059 58.100 0.309 0.000 1.049 57 Y CB 1.588 40.212 38.460 0.273 0.000 1.296 57 Y HN 0.486 nan 8.280 nan 0.000 0.470 58 R N 1.817 122.581 120.500 0.440 0.000 2.255 58 R HA 0.634 4.974 4.340 -0.000 0.000 0.326 58 R C -1.986 174.442 176.300 0.214 0.000 0.986 58 R CA -0.639 55.581 56.100 0.200 0.000 0.847 58 R CB 0.703 31.043 30.300 0.066 0.000 1.111 58 R HN 0.655 nan 8.270 nan 0.000 0.452 59 L N 3.783 125.128 121.223 0.204 0.000 2.329 59 L HA 0.729 5.069 4.340 -0.000 0.000 0.279 59 L C -0.896 176.031 176.870 0.094 0.000 1.014 59 L CA 0.135 55.053 54.840 0.129 0.000 0.814 59 L CB 2.036 44.101 42.059 0.010 0.000 1.257 59 L HN 0.890 nan 8.230 nan 0.000 0.424 60 T N 1.714 116.305 114.554 0.062 0.000 2.906 60 T HA 0.810 5.160 4.350 -0.000 0.000 0.295 60 T C -0.961 173.785 174.700 0.077 0.000 1.061 60 T CA -0.466 61.633 62.100 -0.002 0.000 1.000 60 T CB 1.552 70.408 68.868 -0.020 0.000 1.103 60 T HN 0.762 nan 8.240 nan 0.000 0.486 61 Y N -0.914 119.382 120.300 -0.007 0.000 2.624 61 Y HA 0.698 5.248 4.550 -0.000 0.000 0.334 61 Y C -1.101 174.805 175.900 0.010 0.000 1.155 61 Y CA -1.492 56.597 58.100 -0.018 0.000 1.046 61 Y CB 1.016 39.435 38.460 -0.068 0.000 1.316 61 Y HN 0.513 nan 8.280 nan 0.000 0.457 62 Q N 1.923 121.848 119.800 0.209 0.000 2.243 62 Q HA 0.586 4.926 4.340 -0.000 0.000 0.252 62 Q C -0.614 175.507 176.000 0.202 0.000 0.909 62 Q CA -0.257 55.625 55.803 0.132 0.000 0.922 62 Q CB 1.984 30.792 28.738 0.117 0.000 1.215 62 Q HN 0.864 nan 8.270 nan 0.000 0.427 63 S N 1.310 117.084 115.700 0.123 0.000 2.911 63 S HA 0.539 5.009 4.470 -0.000 0.000 0.319 63 S C -0.896 173.743 174.600 0.066 0.000 1.154 63 S CA -0.702 57.594 58.200 0.160 0.000 0.857 63 S CB 0.382 63.737 63.200 0.257 0.000 1.279 63 S HN 0.473 nan 8.310 nan 0.000 0.593 64 F N 2.239 122.177 119.950 -0.019 0.000 2.594 64 F HA 0.326 4.853 4.527 -0.000 0.000 0.384 64 F C 1.542 177.295 175.800 -0.079 0.000 1.060 64 F CA 1.764 59.727 58.000 -0.061 0.000 1.278 64 F CB -0.208 38.784 39.000 -0.013 0.000 0.977 64 F HN 0.942 nan 8.300 nan 0.000 0.576 65 G N 5.257 113.474 108.800 -0.973 0.000 2.187 65 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.261 65 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.261 65 G C 0.302 175.067 174.900 -0.225 0.000 1.000 65 G CA 0.353 45.052 45.100 -0.668 0.000 0.718 65 G HN 1.473 nan 8.290 nan 0.000 0.519 66 H N -1.533 117.444 119.070 -0.156 0.000 2.791 66 H HA -0.172 4.384 4.556 -0.000 0.000 0.302 66 H C 0.764 176.060 175.328 -0.054 0.000 1.198 66 H CA 1.234 57.237 56.048 -0.075 0.000 1.145 66 H CB -1.858 27.858 29.762 -0.075 0.000 1.385 66 H HN 0.617 nan 8.280 nan 0.000 0.409 67 S N 0.560 116.265 115.700 0.008 0.000 2.562 67 S HA 0.274 4.744 4.470 -0.000 0.000 0.275 67 S C 0.838 175.426 174.600 -0.020 0.000 1.281 67 S CA -0.734 57.468 58.200 0.003 0.000 1.045 67 S CB 2.304 65.505 63.200 0.001 0.000 0.962 67 S HN 0.300 nan 8.310 nan 0.000 0.503 68 K N 3.439 123.815 120.400 -0.040 0.000 2.263 68 K HA 0.277 4.597 4.320 -0.000 0.000 0.282 68 K C -0.804 175.699 176.600 -0.160 0.000 1.089 68 K CA -0.447 55.789 56.287 -0.086 0.000 0.907 68 K CB 0.128 32.599 32.500 -0.048 0.000 1.148 68 K HN 0.398 nan 8.250 nan 0.000 0.470 69 I N 3.729 124.094 120.570 -0.341 0.000 2.428 69 I HA 0.281 4.451 4.170 -0.000 0.000 0.296 69 I C 0.384 176.273 176.117 -0.381 0.000 0.985 69 I CA -0.315 60.730 61.300 -0.426 0.000 1.260 69 I CB 1.313 38.874 38.000 -0.731 0.000 1.389 69 I HN 0.730 nan 8.210 nan 0.000 0.484 70 E N 2.634 122.745 120.200 -0.148 0.000 2.431 70 E HA 0.871 5.221 4.350 -0.000 0.000 0.268 70 E C -0.554 176.102 176.600 0.094 0.000 0.953 70 E CA -1.191 55.194 56.400 -0.026 0.000 0.810 70 E CB 2.781 32.422 29.700 -0.099 0.000 1.369 70 E HN 0.791 nan 8.360 nan 0.000 0.440 71 G N 0.089 108.948 108.800 0.098 0.000 2.358 71 G HA2 0.262 4.221 3.960 -0.000 0.000 0.301 71 G HA3 0.262 4.221 3.960 -0.000 0.000 0.301 71 G C -1.637 173.325 174.900 0.103 0.000 1.539 71 G CA -1.081 44.020 45.100 0.002 0.000 0.893 71 G HN 0.265 nan 8.290 nan 0.000 0.636 72 F N 0.307 120.340 119.950 0.137 0.000 2.418 72 F HA 0.560 5.087 4.527 -0.000 0.000 0.341 72 F C 0.175 176.220 175.800 0.408 0.000 1.120 72 F CA -0.053 58.044 58.000 0.161 0.000 1.232 72 F CB 1.259 40.241 39.000 -0.030 0.000 1.175 72 F HN 0.491 nan 8.300 nan 0.000 0.569 73 Y N 2.606 123.206 120.300 0.500 0.000 2.327 73 Y HA 0.665 5.215 4.550 -0.000 0.000 0.325 73 Y C -1.017 175.116 175.900 0.388 0.000 0.999 73 Y CA -1.502 56.870 58.100 0.452 0.000 1.195 73 Y CB 0.820 39.521 38.460 0.403 0.000 1.132 73 Y HN 0.620 nan 8.280 nan 0.000 0.455 74 A N 5.523 128.342 122.820 -0.002 0.000 2.317 74 A HA 0.847 5.167 4.320 -0.000 0.000 0.327 74 A C -1.593 175.812 177.584 -0.299 0.000 1.178 74 A CA -0.609 51.357 52.037 -0.119 0.000 0.817 74 A CB 1.017 19.985 19.000 -0.053 0.000 1.189 74 A HN 0.546 nan 8.150 nan 0.000 0.489 75 V N 3.425 123.189 119.914 -0.250 0.000 2.656 75 V HA 0.401 4.521 4.120 -0.000 0.000 0.307 75 V C -2.567 173.386 176.094 -0.235 0.000 1.051 75 V CA -1.919 60.211 62.300 -0.283 0.000 0.893 75 V CB 2.032 33.709 31.823 -0.244 0.000 0.999 75 V HN 0.771 nan 8.190 nan 0.000 0.426 76 P HA 0.075 nan 4.420 nan 0.000 0.268 76 P C -0.569 176.607 177.300 -0.206 0.000 1.204 76 P CA 0.028 62.958 63.100 -0.285 0.000 0.768 76 P CB 0.367 31.845 31.700 -0.369 0.000 0.842 77 D N 3.540 123.893 120.400 -0.078 0.000 2.688 77 D HA 0.052 4.692 4.640 -0.000 0.000 0.228 77 D C -0.300 176.020 176.300 0.033 0.000 1.116 77 D CA 0.112 54.106 54.000 -0.010 0.000 1.023 77 D CB -0.411 40.383 40.800 -0.010 0.000 1.100 77 D HN 0.312 nan 8.370 nan 0.000 0.487 78 Q N -0.878 118.981 119.800 0.098 0.000 2.575 78 Q HA 0.325 4.665 4.340 -0.000 0.000 0.290 78 Q C -0.844 175.292 176.000 0.226 0.000 0.963 78 Q CA -1.142 54.743 55.803 0.136 0.000 0.783 78 Q CB 0.106 28.916 28.738 0.121 0.000 1.467 78 Q HN 0.119 nan 8.270 nan 0.000 0.402 79 T N -0.742 113.878 114.554 0.110 0.000 2.928 79 T HA 0.433 4.783 4.350 -0.000 0.000 0.305 79 T C 0.697 175.317 174.700 -0.134 0.000 1.035 79 T CA 0.232 62.348 62.100 0.028 0.000 1.145 79 T CB 0.608 69.475 68.868 -0.003 0.000 0.963 79 T HN 0.728 nan 8.240 nan 0.000 0.545 80 G N 2.789 111.383 108.800 -0.344 0.000 2.574 80 G HA2 0.615 4.575 3.960 -0.000 0.000 0.248 80 G HA3 0.615 4.575 3.960 -0.000 0.000 0.248 80 G C -2.329 172.381 174.900 -0.316 0.000 1.422 80 G CA -1.470 43.171 45.100 -0.765 0.000 1.051 80 G HN 0.687 nan 8.290 nan 0.000 0.560 81 P HA 0.265 nan 4.420 nan 0.000 0.272 81 P C -0.677 176.431 177.300 -0.320 0.000 1.223 81 P CA 0.024 62.976 63.100 -0.247 0.000 0.784 81 P CB 0.555 32.205 31.700 -0.084 0.000 0.923 82 H N 1.223 120.327 119.070 0.057 0.000 2.573 82 H HA 0.339 4.895 4.556 -0.000 0.000 0.351 82 H C -2.212 173.166 175.328 0.083 0.000 1.163 82 H CA -2.082 53.999 56.048 0.056 0.000 1.205 82 H CB 1.088 30.889 29.762 0.066 0.000 1.605 82 H HN 0.328 nan 8.280 nan 0.000 0.525 83 P HA 0.289 nan 4.420 nan 0.000 0.274 83 P C -0.879 176.601 177.300 0.299 0.000 1.231 83 P CA -0.339 62.891 63.100 0.218 0.000 0.790 83 P CB 1.268 33.099 31.700 0.217 0.000 0.951 84 A N 2.840 125.805 122.820 0.242 0.000 2.386 84 A HA 0.840 5.160 4.320 -0.000 0.000 0.308 84 A C -1.073 176.566 177.584 0.092 0.000 1.128 84 A CA -0.865 51.305 52.037 0.221 0.000 0.789 84 A CB 1.162 20.278 19.000 0.192 0.000 1.325 84 A HN 0.499 nan 8.150 nan 0.000 0.437 85 L N 0.532 121.770 121.223 0.025 0.000 2.431 85 L HA 0.534 4.874 4.340 -0.000 0.000 0.266 85 L C -1.248 175.533 176.870 -0.149 0.000 0.978 85 L CA -0.906 53.822 54.840 -0.186 0.000 0.822 85 L CB 2.309 44.085 42.059 -0.471 0.000 1.310 85 L HN 0.409 nan 8.230 nan 0.000 0.409 86 V N 3.040 122.803 119.914 -0.252 0.000 2.334 86 V HA 0.410 4.530 4.120 -0.000 0.000 0.281 86 V C 0.023 175.702 176.094 -0.692 0.000 1.016 86 V CA -0.516 61.569 62.300 -0.359 0.000 0.832 86 V CB 1.472 33.105 31.823 -0.317 0.000 0.999 86 V HN 0.685 nan 8.190 nan 0.000 0.439 87 R N 4.773 124.893 120.500 -0.634 0.000 2.312 87 R HA 0.588 4.928 4.340 -0.000 0.000 0.311 87 R C -1.509 174.413 176.300 -0.630 0.000 1.004 87 R CA -0.356 55.413 56.100 -0.553 0.000 0.902 87 R CB 0.865 30.983 30.300 -0.302 0.000 1.073 87 R HN 0.494 nan 8.270 nan 0.000 0.457 88 F N 3.622 123.514 119.950 -0.096 0.000 2.469 88 F HA 0.282 4.809 4.527 -0.000 0.000 0.332 88 F C 0.401 176.176 175.800 -0.042 0.000 1.103 88 F CA -0.972 56.957 58.000 -0.118 0.000 0.979 88 F CB 1.331 40.261 39.000 -0.117 0.000 1.137 88 F HN 0.694 nan 8.300 nan 0.000 0.463 89 H N 0.373 119.562 119.070 0.198 0.000 2.508 89 H HA 0.705 5.261 4.556 -0.000 0.000 0.358 89 H C 0.291 175.730 175.328 0.184 0.000 1.212 89 H CA -0.985 55.158 56.048 0.159 0.000 1.356 89 H CB 0.358 30.188 29.762 0.114 0.000 1.525 89 H HN 0.696 nan 8.280 nan 0.000 0.578 90 G N -0.604 108.449 108.800 0.422 0.000 2.599 90 G HA2 0.107 4.067 3.960 -0.000 0.000 0.264 90 G HA3 0.107 4.067 3.960 -0.000 0.000 0.264 90 G C -1.062 174.104 174.900 0.443 0.000 1.200 90 G CA -0.766 44.559 45.100 0.375 0.000 0.896 90 G HN 0.754 nan 8.290 nan 0.000 0.536 91 Y N 0.771 121.193 120.300 0.205 0.000 2.745 91 Y HA -0.052 4.498 4.550 -0.000 0.000 0.335 91 Y C 1.396 177.408 175.900 0.188 0.000 1.212 91 Y CA 1.123 59.327 58.100 0.173 0.000 1.535 91 Y CB 0.061 38.553 38.460 0.054 0.000 1.220 91 Y HN 0.849 nan 8.280 nan 0.000 0.531 92 N N 2.705 121.306 118.700 -0.165 0.000 2.681 92 N HA -0.276 4.464 4.740 -0.000 0.000 0.250 92 N C -0.317 175.222 175.510 0.048 0.000 1.133 92 N CA 1.229 54.235 53.050 -0.072 0.000 0.732 92 N CB -1.131 37.396 38.487 0.067 0.000 1.107 92 N HN 0.713 nan 8.380 nan 0.000 0.559 93 A N -1.230 121.662 122.820 0.119 0.000 2.574 93 A HA 0.421 4.741 4.320 -0.000 0.000 0.283 93 A C 0.539 178.242 177.584 0.199 0.000 1.270 93 A CA 0.331 52.515 52.037 0.244 0.000 0.945 93 A CB 0.302 19.486 19.000 0.306 0.000 1.127 93 A HN 0.357 nan 8.150 nan 0.000 0.522 94 S N 0.256 115.861 115.700 -0.159 0.000 2.438 94 S HA 0.616 5.085 4.470 -0.000 0.000 0.293 94 S C -1.347 173.186 174.600 -0.112 0.000 1.141 94 S CA -0.234 57.828 58.200 -0.231 0.000 1.080 94 S CB 0.019 62.703 63.200 -0.858 0.000 0.978 94 S HN 0.291 nan 8.310 nan 0.000 0.479 95 Y N 2.809 123.080 120.300 -0.047 0.000 2.328 95 Y HA 0.297 4.847 4.550 -0.000 0.000 0.337 95 Y C 0.488 176.414 175.900 0.043 0.000 0.966 95 Y CA -1.084 57.024 58.100 0.013 0.000 1.136 95 Y CB 1.071 39.559 38.460 0.048 0.000 1.170 95 Y HN 0.677 nan 8.280 nan 0.000 0.470 96 D N 2.580 123.069 120.400 0.148 0.000 2.751 96 D HA -0.186 4.454 4.640 -0.000 0.000 0.233 96 D C 1.345 177.771 176.300 0.211 0.000 1.149 96 D CA 1.830 55.931 54.000 0.168 0.000 0.682 96 D CB -1.076 39.831 40.800 0.178 0.000 1.068 96 D HN 1.091 nan 8.370 nan 0.000 0.429 97 G N -1.197 107.687 108.800 0.141 0.000 2.187 97 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.261 97 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.261 97 G C 1.173 176.189 174.900 0.192 0.000 1.000 97 G CA 0.970 46.166 45.100 0.161 0.000 0.718 97 G HN 1.620 nan 8.290 nan 0.000 0.519 98 G N -0.628 108.257 108.800 0.142 0.000 2.296 98 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.282 98 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.282 98 G C 1.231 176.171 174.900 0.066 0.000 1.014 98 G CA 0.950 46.126 45.100 0.126 0.000 0.812 98 G HN 1.564 nan 8.290 nan 0.000 0.508 99 I N -0.616 119.926 120.570 -0.047 0.000 2.248 99 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 99 I C 2.536 178.460 176.117 -0.322 0.000 1.107 99 I CA 1.978 63.098 61.300 -0.300 0.000 1.373 99 I CB -0.083 37.467 38.000 -0.750 0.000 1.055 99 I HN 0.452 nan 8.210 nan 0.000 0.418 100 H N 0.516 119.591 119.070 0.009 0.000 2.387 100 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 100 H C 1.709 177.022 175.328 -0.026 0.000 1.090 100 H CA 1.609 57.678 56.048 0.034 0.000 1.332 100 H CB -0.413 29.407 29.762 0.097 0.000 1.386 100 H HN 0.483 nan 8.280 nan 0.000 0.516 101 D N 0.576 121.037 120.400 0.101 0.000 2.162 101 D HA -0.079 4.561 4.640 -0.000 0.000 0.203 101 D C 2.290 178.665 176.300 0.124 0.000 0.967 101 D CA 0.222 54.253 54.000 0.051 0.000 0.840 101 D CB 0.195 41.051 40.800 0.093 0.000 0.972 101 D HN 0.216 nan 8.370 nan 0.000 0.482 102 I N 1.167 121.820 120.570 0.138 0.000 2.179 102 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 102 I C 2.622 178.803 176.117 0.106 0.000 1.088 102 I CA 0.704 62.115 61.300 0.185 0.000 1.357 102 I CB -1.193 36.875 38.000 0.114 0.000 1.051 102 I HN -0.098 nan 8.210 nan 0.000 0.409 103 V N 1.632 121.494 119.914 -0.087 0.000 2.343 103 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 103 V C 2.297 178.384 176.094 -0.012 0.000 1.051 103 V CA 1.763 63.966 62.300 -0.162 0.000 1.036 103 V CB -0.821 30.714 31.823 -0.480 0.000 0.654 103 V HN 0.415 nan 8.190 nan 0.000 0.451 104 N N -0.960 117.742 118.700 0.003 0.000 2.166 104 N HA -0.194 4.545 4.740 -0.000 0.000 0.186 104 N C 1.566 177.170 175.510 0.157 0.000 1.019 104 N CA 1.558 54.622 53.050 0.023 0.000 0.856 104 N CB -0.425 38.013 38.487 -0.082 0.000 0.993 104 N HN 0.637 nan 8.380 nan 0.000 0.426 105 W N 1.465 122.862 121.300 0.161 0.000 2.363 105 W HA -0.053 4.607 4.660 -0.000 0.000 0.296 105 W C 2.434 179.116 176.519 0.271 0.000 1.212 105 W CA 1.069 58.541 57.345 0.212 0.000 1.260 105 W CB -0.143 29.375 29.460 0.096 0.000 1.131 105 W HN 0.055 nan 8.180 nan 0.000 0.530 106 A N -0.274 122.759 122.820 0.355 0.000 1.969 106 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 106 A C 1.853 179.498 177.584 0.102 0.000 1.169 106 A CA 1.068 53.212 52.037 0.178 0.000 0.635 106 A CB -0.850 18.174 19.000 0.039 0.000 0.810 106 A HN 0.306 nan 8.150 nan 0.000 0.445 107 L N -1.265 120.013 121.223 0.092 0.000 2.275 107 L HA -0.113 4.227 4.340 -0.000 0.000 0.215 107 L C 2.055 178.891 176.870 -0.058 0.000 1.119 107 L CA 0.742 55.575 54.840 -0.012 0.000 0.790 107 L CB -0.473 41.554 42.059 -0.054 0.000 0.919 107 L HN 0.486 nan 8.230 nan 0.000 0.443 108 H N -0.321 118.801 119.070 0.087 0.000 2.547 108 H HA 0.058 4.614 4.556 -0.000 0.000 0.266 108 H C 1.517 176.801 175.328 -0.073 0.000 0.988 108 H CA 0.896 57.007 56.048 0.104 0.000 1.147 108 H CB 0.557 30.520 29.762 0.335 0.000 1.365 108 H HN 0.472 nan 8.280 nan 0.000 0.589 109 G N 0.213 108.997 108.800 -0.026 0.000 2.163 109 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.213 109 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.213 109 G C -0.631 174.096 174.900 -0.288 0.000 0.991 109 G CA -0.439 44.538 45.100 -0.206 0.000 0.653 109 G HN 0.289 nan 8.290 nan 0.000 0.518 110 Y N 0.778 121.175 120.300 0.161 0.000 2.341 110 Y HA 0.670 5.220 4.550 -0.000 0.000 0.337 110 Y C 0.699 176.648 175.900 0.082 0.000 1.014 110 Y CA -0.546 57.635 58.100 0.134 0.000 1.111 110 Y CB 1.825 40.373 38.460 0.147 0.000 1.194 110 Y HN 0.422 nan 8.280 nan 0.000 0.462 111 A N 3.110 126.063 122.820 0.222 0.000 2.444 111 A HA 0.465 4.785 4.320 -0.000 0.000 0.287 111 A C -0.112 177.645 177.584 0.289 0.000 1.195 111 A CA -0.104 52.024 52.037 0.153 0.000 0.858 111 A CB -0.567 18.598 19.000 0.275 0.000 1.117 111 A HN 0.708 nan 8.150 nan 0.000 0.521 112 T N 2.732 117.430 114.554 0.240 0.000 2.829 112 T HA 0.536 4.886 4.350 -0.000 0.000 0.280 112 T C -0.974 174.017 174.700 0.485 0.000 0.999 112 T CA -0.124 62.147 62.100 0.286 0.000 0.983 112 T CB 0.877 69.865 68.868 0.199 0.000 0.968 112 T HN 0.490 nan 8.240 nan 0.000 0.446 113 F N 2.319 122.412 119.950 0.237 0.000 2.460 113 F HA 0.645 5.172 4.527 -0.000 0.000 0.341 113 F C 0.194 176.027 175.800 0.055 0.000 1.130 113 F CA -1.285 56.854 58.000 0.231 0.000 0.962 113 F CB 1.087 40.168 39.000 0.135 0.000 1.171 113 F HN 0.633 nan 8.300 nan 0.000 0.436 114 G N 7.689 116.246 108.800 -0.406 0.000 2.696 114 G HA2 0.271 4.231 3.960 -0.000 0.000 0.329 114 G HA3 0.271 4.231 3.960 -0.000 0.000 0.329 114 G C -0.228 174.184 174.900 -0.813 0.000 0.973 114 G CA -0.701 44.122 45.100 -0.461 0.000 1.257 114 G HN 0.789 nan 8.290 nan 0.000 0.456 115 M N 3.380 122.315 119.600 -1.108 0.000 2.303 115 M HA 0.213 4.693 4.480 -0.000 0.000 0.350 115 M C -0.404 175.806 176.300 -0.150 0.000 1.518 115 M CA 0.015 54.893 55.300 -0.704 0.000 1.070 115 M CB 0.269 32.790 32.600 -0.133 0.000 1.910 115 M HN 0.187 nan 8.290 nan 0.000 0.458 116 L N 6.223 127.415 121.223 -0.051 0.000 2.319 116 L HA 0.296 4.635 4.340 -0.000 0.000 0.280 116 L C -0.355 176.566 176.870 0.086 0.000 1.099 116 L CA -0.892 54.021 54.840 0.121 0.000 0.828 116 L CB 0.975 43.051 42.059 0.029 0.000 1.150 116 L HN 0.445 nan 8.230 nan 0.000 0.442 117 V N 4.355 124.344 119.914 0.126 0.000 2.508 117 V HA 0.103 4.223 4.120 -0.000 0.000 0.281 117 V C 0.794 176.839 176.094 -0.082 0.000 1.041 117 V CA -0.586 61.676 62.300 -0.062 0.000 1.016 117 V CB 0.482 32.186 31.823 -0.198 0.000 0.984 117 V HN 0.726 nan 8.190 nan 0.000 0.478 118 R N 3.981 124.412 120.500 -0.115 0.000 2.669 118 R HA -0.083 4.256 4.340 -0.000 0.000 0.283 118 R C 1.528 177.787 176.300 -0.067 0.000 0.851 118 R CA 0.970 57.023 56.100 -0.078 0.000 1.126 118 R CB -0.567 29.670 30.300 -0.105 0.000 0.883 118 R HN 1.228 nan 8.270 nan 0.000 0.418 119 G N 1.969 110.768 108.800 -0.001 0.000 2.238 119 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.270 119 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.270 119 G C 0.680 175.578 174.900 -0.004 0.000 0.977 119 G CA 1.101 46.255 45.100 0.090 0.000 0.639 119 G HN 0.674 nan 8.290 nan 0.000 0.544 120 Q N -1.097 118.521 119.800 -0.303 0.000 2.093 120 Q HA 0.375 4.715 4.340 -0.000 0.000 0.234 120 Q C 2.717 178.599 176.000 -0.195 0.000 0.988 120 Q CA 0.452 55.990 55.803 -0.442 0.000 0.855 120 Q CB -0.308 28.035 28.738 -0.659 0.000 1.026 120 Q HN 0.391 nan 8.270 nan 0.000 0.506 121 G N -0.480 108.204 108.800 -0.192 0.000 2.744 121 G HA2 0.348 4.308 3.960 -0.000 0.000 0.211 121 G HA3 0.348 4.308 3.960 -0.000 0.000 0.211 121 G C 0.323 175.155 174.900 -0.114 0.000 1.143 121 G CA 0.665 45.607 45.100 -0.264 0.000 0.788 121 G HN 0.511 nan 8.290 nan 0.000 0.534 122 G N -1.885 106.880 108.800 -0.059 0.000 2.351 122 G HA2 0.493 4.453 3.960 -0.000 0.000 0.279 122 G HA3 0.493 4.453 3.960 -0.000 0.000 0.279 122 G C -0.493 174.384 174.900 -0.039 0.000 1.297 122 G CA 0.177 45.245 45.100 -0.053 0.000 0.886 122 G HN 1.072 nan 8.290 nan 0.000 0.493 123 S N -1.374 114.294 115.700 -0.052 0.000 3.377 123 S HA -0.079 4.391 4.470 -0.000 0.000 0.846 123 S C -0.121 174.460 174.600 -0.032 0.000 1.142 123 S CA 0.868 59.033 58.200 -0.057 0.000 1.051 123 S CB -0.303 62.860 63.200 -0.061 0.000 0.704 123 S HN 1.293 nan 8.310 nan 0.000 0.286 124 E N 0.697 120.876 120.200 -0.035 0.000 2.266 124 E HA 0.455 4.805 4.350 -0.000 0.000 0.277 124 E C -1.114 175.489 176.600 0.005 0.000 1.018 124 E CA -0.602 55.794 56.400 -0.007 0.000 0.840 124 E CB 0.994 30.688 29.700 -0.011 0.000 1.082 124 E HN 0.475 nan 8.360 nan 0.000 0.395 125 D N 3.088 123.509 120.400 0.035 0.000 2.454 125 D HA 0.088 4.728 4.640 -0.000 0.000 0.247 125 D C 0.491 176.821 176.300 0.050 0.000 1.129 125 D CA -0.425 53.606 54.000 0.052 0.000 0.877 125 D CB 1.389 42.255 40.800 0.110 0.000 1.082 125 D HN 0.508 nan 8.370 nan 0.000 0.537 126 T N -0.370 114.201 114.554 0.028 0.000 3.088 126 T HA 0.016 4.366 4.350 -0.000 0.000 0.259 126 T C 0.973 175.684 174.700 0.019 0.000 1.122 126 T CA -0.048 62.061 62.100 0.016 0.000 1.095 126 T CB -0.284 68.580 68.868 -0.006 0.000 0.930 126 T HN 0.299 nan 8.240 nan 0.000 0.508 127 S N 1.784 117.508 115.700 0.041 0.000 2.537 127 S HA 0.362 4.832 4.470 -0.000 0.000 0.286 127 S C 0.270 174.908 174.600 0.062 0.000 1.299 127 S CA -0.918 57.318 58.200 0.060 0.000 1.067 127 S CB 0.393 63.660 63.200 0.111 0.000 0.864 127 S HN 0.232 nan 8.310 nan 0.000 0.494 128 V N 3.502 123.447 119.914 0.052 0.000 3.051 128 V HA 0.171 4.291 4.120 -0.000 0.000 0.306 128 V C 0.932 177.064 176.094 0.063 0.000 1.083 128 V CA -0.298 62.033 62.300 0.052 0.000 1.104 128 V CB 1.089 32.937 31.823 0.041 0.000 1.027 128 V HN 1.018 nan 8.190 nan 0.000 0.483 129 T N 6.013 120.608 114.554 0.068 0.000 2.762 129 T HA 0.244 4.594 4.350 -0.000 0.000 0.303 129 T C -1.459 173.292 174.700 0.086 0.000 0.977 129 T CA -0.632 61.522 62.100 0.090 0.000 0.961 129 T CB 1.197 70.139 68.868 0.123 0.000 0.944 129 T HN 0.619 nan 8.240 nan 0.000 0.481 130 P HA 0.073 nan 4.420 nan 0.000 0.215 130 P C 0.866 178.216 177.300 0.082 0.000 1.153 130 P CA 0.803 63.948 63.100 0.076 0.000 0.853 130 P CB 0.240 31.986 31.700 0.075 0.000 0.788 131 G N -2.779 106.089 108.800 0.113 0.000 2.570 131 G HA2 0.485 4.445 3.960 -0.000 0.000 0.310 131 G HA3 0.485 4.445 3.960 -0.000 0.000 0.310 131 G C -0.721 174.260 174.900 0.135 0.000 1.266 131 G CA -0.212 44.951 45.100 0.105 0.000 0.825 131 G HN 0.187 nan 8.290 nan 0.000 0.483 132 G N -0.905 107.954 108.800 0.097 0.000 2.491 132 G HA2 0.565 4.525 3.960 -0.000 0.000 0.238 132 G HA3 0.565 4.525 3.960 -0.000 0.000 0.238 132 G C -0.156 174.884 174.900 0.233 0.000 1.277 132 G CA 0.931 46.066 45.100 0.057 0.000 0.851 132 G HN 1.562 nan 8.290 nan 0.000 0.573 133 H N -1.682 117.474 119.070 0.144 0.000 3.003 133 H HA 0.695 5.251 4.556 -0.000 0.000 0.327 133 H C -0.078 175.330 175.328 0.133 0.000 1.353 133 H CA -0.513 55.674 56.048 0.231 0.000 1.142 133 H CB 0.609 30.393 29.762 0.036 0.000 1.864 133 H HN 0.761 nan 8.280 nan 0.000 0.529 134 A N 1.386 124.422 122.820 0.360 0.000 2.406 134 A HA 0.294 4.614 4.320 -0.000 0.000 0.243 134 A C 0.236 177.900 177.584 0.133 0.000 1.082 134 A CA -0.625 51.513 52.037 0.169 0.000 0.786 134 A CB -0.030 19.062 19.000 0.154 0.000 1.029 134 A HN 0.840 nan 8.150 nan 0.000 0.495 135 L N 1.557 122.789 121.223 0.016 0.000 2.584 135 L HA 0.395 4.735 4.340 -0.000 0.000 0.272 135 L C 0.774 177.619 176.870 -0.042 0.000 1.195 135 L CA 1.397 56.209 54.840 -0.047 0.000 0.920 135 L CB -0.735 41.292 42.059 -0.053 0.000 1.173 135 L HN 1.344 nan 8.230 nan 0.000 0.489 136 G N 4.496 113.193 108.800 -0.172 0.000 2.353 136 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.615 136 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.615 136 G C -0.339 174.315 174.900 -0.411 0.000 1.280 136 G CA -0.162 44.764 45.100 -0.290 0.000 1.000 136 G HN 0.649 nan 8.290 nan 0.000 0.516 137 W N -0.237 120.988 121.300 -0.123 0.000 2.872 137 W HA 0.135 4.795 4.660 0.000 0.000 0.266 137 W C 2.463 178.724 176.519 -0.430 0.000 1.276 137 W CA 0.603 57.595 57.345 -0.588 0.000 1.471 137 W CB -0.333 28.446 29.460 -1.136 0.000 1.071 137 W HN 0.365 nan 8.180 nan 0.000 0.619 138 M N 0.444 120.156 119.600 0.186 0.000 2.192 138 M HA -0.146 4.334 4.480 -0.000 0.000 0.259 138 M C 1.691 178.030 176.300 0.064 0.000 1.071 138 M CA 2.134 57.551 55.300 0.195 0.000 1.082 138 M CB -2.045 30.659 32.600 0.173 0.000 1.373 138 M HN -0.017 nan 8.290 nan 0.000 0.408 139 T N -3.974 110.504 114.554 -0.125 0.000 3.085 139 T HA 0.171 4.521 4.350 -0.000 0.000 0.264 139 T C 0.562 175.041 174.700 -0.368 0.000 1.019 139 T CA -0.435 61.497 62.100 -0.280 0.000 0.910 139 T CB 0.362 68.945 68.868 -0.475 0.000 1.059 139 T HN 0.210 nan 8.240 nan 0.000 0.542 140 K N 1.766 121.836 120.400 -0.549 0.000 2.436 140 K HA 0.346 4.666 4.320 -0.000 0.000 0.282 140 K C 1.268 177.740 176.600 -0.213 0.000 1.044 140 K CA 0.941 56.834 56.287 -0.657 0.000 1.028 140 K CB -0.441 31.665 32.500 -0.656 0.000 0.919 140 K HN 0.449 nan 8.250 nan 0.000 0.474 141 G N 4.516 113.266 108.800 -0.084 0.000 2.203 141 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.263 141 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.263 141 G C 0.509 175.470 174.900 0.101 0.000 1.012 141 G CA 0.406 45.526 45.100 0.032 0.000 0.749 141 G HN 0.809 nan 8.290 nan 0.000 0.512 142 I N -0.388 120.193 120.570 0.019 0.000 2.916 142 I HA 0.061 4.231 4.170 -0.000 0.000 0.267 142 I C 2.101 178.143 176.117 -0.125 0.000 1.263 142 I CA 0.692 61.926 61.300 -0.111 0.000 1.471 142 I CB 0.028 37.781 38.000 -0.412 0.000 1.089 142 I HN 0.356 nan 8.210 nan 0.000 0.468 143 L N -0.381 120.830 121.223 -0.022 0.000 2.627 143 L HA 0.108 4.448 4.340 -0.000 0.000 0.233 143 L C 0.512 177.390 176.870 0.013 0.000 1.144 143 L CA 0.106 54.961 54.840 0.024 0.000 0.892 143 L CB -0.316 41.792 42.059 0.082 0.000 1.039 143 L HN 0.159 nan 8.230 nan 0.000 0.442 144 S N -0.590 115.110 115.700 0.000 0.000 2.563 144 S HA 0.168 4.638 4.470 -0.000 0.000 0.279 144 S C 0.624 175.214 174.600 -0.018 0.000 1.155 144 S CA -0.868 57.322 58.200 -0.017 0.000 0.928 144 S CB 1.224 64.429 63.200 0.008 0.000 1.107 144 S HN 0.338 nan 8.310 nan 0.000 0.462 145 K N 2.329 122.632 120.400 -0.163 0.000 2.209 145 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 145 K C 0.424 177.034 176.600 0.017 0.000 1.048 145 K CA 1.583 57.709 56.287 -0.268 0.000 0.940 145 K CB -0.220 31.449 32.500 -1.385 0.000 0.729 145 K HN 0.461 nan 8.250 nan 0.000 0.451 146 D N 1.348 121.774 120.400 0.042 0.000 2.183 146 D HA -0.088 4.552 4.640 -0.000 0.000 0.203 146 D C 1.876 178.287 176.300 0.185 0.000 0.969 146 D CA 1.889 55.996 54.000 0.178 0.000 0.842 146 D CB 0.080 40.954 40.800 0.124 0.000 0.957 146 D HN 0.559 nan 8.370 nan 0.000 0.484 147 T N -2.645 111.993 114.554 0.140 0.000 3.044 147 T HA -0.037 4.313 4.350 -0.000 0.000 0.250 147 T C 0.855 175.621 174.700 0.110 0.000 1.081 147 T CA -0.478 61.699 62.100 0.128 0.000 1.040 147 T CB -0.418 68.506 68.868 0.093 0.000 0.962 147 T HN -0.080 nan 8.240 nan 0.000 0.506 148 Y N 2.530 122.796 120.300 -0.056 0.000 2.717 148 Y HA 0.124 4.674 4.550 -0.000 0.000 0.330 148 Y C 1.397 177.158 175.900 -0.230 0.000 1.217 148 Y CA -1.809 56.169 58.100 -0.204 0.000 1.506 148 Y CB 0.035 38.244 38.460 -0.418 0.000 1.268 148 Y HN 0.227 nan 8.280 nan 0.000 0.561 149 Y N 5.374 125.106 120.300 -0.946 0.000 2.062 149 Y HA -0.417 4.133 4.550 -0.000 0.000 0.273 149 Y C 1.395 176.799 175.900 -0.826 0.000 1.206 149 Y CA 2.507 60.106 58.100 -0.834 0.000 1.125 149 Y CB -0.800 37.112 38.460 -0.914 0.000 0.951 149 Y HN 0.753 nan 8.280 nan 0.000 0.501 150 Y N 0.204 119.826 120.300 -1.129 0.000 2.616 150 Y HA -0.072 4.477 4.550 -0.000 0.000 0.296 150 Y C 2.651 178.186 175.900 -0.607 0.000 1.154 150 Y CA 1.195 58.764 58.100 -0.884 0.000 1.325 150 Y CB -0.539 37.450 38.460 -0.785 0.000 1.007 150 Y HN 0.157 nan 8.280 nan 0.000 0.542 151 R N 0.055 120.365 120.500 -0.317 0.000 2.070 151 R HA -0.137 4.203 4.340 -0.000 0.000 0.233 151 R C 2.504 178.725 176.300 -0.132 0.000 1.137 151 R CA 1.554 57.707 56.100 0.090 0.000 0.945 151 R CB -0.774 29.562 30.300 0.059 0.000 0.845 151 R HN 0.421 nan 8.270 nan 0.000 0.430 152 G N 0.107 108.775 108.800 -0.220 0.000 2.421 152 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 152 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 152 G C 1.450 176.324 174.900 -0.044 0.000 1.171 152 G CA 0.897 45.961 45.100 -0.060 0.000 0.775 152 G HN 0.229 nan 8.290 nan 0.000 0.543 153 V N 0.187 119.986 119.914 -0.192 0.000 2.255 153 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 153 V C 2.494 178.694 176.094 0.177 0.000 1.051 153 V CA 1.649 63.899 62.300 -0.083 0.000 1.018 153 V CB -0.784 30.931 31.823 -0.180 0.000 0.641 153 V HN 0.369 nan 8.190 nan 0.000 0.445 154 Y N 0.075 120.406 120.300 0.052 0.000 2.165 154 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 154 Y C 2.340 178.251 175.900 0.018 0.000 1.155 154 Y CA 0.969 59.091 58.100 0.037 0.000 1.164 154 Y CB -0.948 37.619 38.460 0.179 0.000 0.978 154 Y HN 0.179 nan 8.280 nan 0.000 0.513 155 L N -0.600 120.765 121.223 0.236 0.000 2.093 155 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 155 L C 1.992 178.961 176.870 0.166 0.000 1.085 155 L CA 1.255 56.187 54.840 0.153 0.000 0.755 155 L CB -0.534 41.572 42.059 0.079 0.000 0.904 155 L HN 0.114 nan 8.230 nan 0.000 0.435 156 D N 0.521 121.033 120.400 0.187 0.000 2.144 156 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 156 D C 2.241 178.726 176.300 0.309 0.000 0.984 156 D CA 1.514 55.678 54.000 0.273 0.000 0.834 156 D CB 0.010 40.931 40.800 0.202 0.000 0.955 156 D HN 0.319 nan 8.370 nan 0.000 0.465 157 A N 0.731 123.666 122.820 0.191 0.000 1.902 157 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 157 A C 2.562 180.251 177.584 0.175 0.000 1.181 157 A CA 1.235 53.391 52.037 0.199 0.000 0.623 157 A CB -0.711 18.156 19.000 -0.222 0.000 0.818 157 A HN 0.147 nan 8.150 nan 0.000 0.443 158 V N 0.118 120.076 119.914 0.074 0.000 2.307 158 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 158 V C 2.662 178.748 176.094 -0.014 0.000 1.045 158 V CA 2.252 64.565 62.300 0.021 0.000 1.024 158 V CB -0.829 30.996 31.823 0.002 0.000 0.651 158 V HN 0.624 nan 8.190 nan 0.000 0.449 159 R N 1.363 121.865 120.500 0.004 0.000 2.105 159 R HA -0.106 4.234 4.340 -0.000 0.000 0.239 159 R C 2.102 178.164 176.300 -0.397 0.000 1.135 159 R CA 1.897 57.922 56.100 -0.126 0.000 0.967 159 R CB -1.082 29.233 30.300 0.026 0.000 0.861 159 R HN 0.450 nan 8.270 nan 0.000 0.442 160 A N 0.371 123.057 122.820 -0.224 0.000 1.908 160 A HA -0.111 4.208 4.320 -0.000 0.000 0.218 160 A C 2.301 179.720 177.584 -0.275 0.000 1.181 160 A CA 1.582 53.467 52.037 -0.254 0.000 0.627 160 A CB -0.590 18.641 19.000 0.385 0.000 0.818 160 A HN 0.368 nan 8.150 nan 0.000 0.445 161 L N -0.769 120.372 121.223 -0.135 0.000 2.056 161 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 161 L C 2.613 179.335 176.870 -0.246 0.000 1.078 161 L CA 1.551 56.302 54.840 -0.148 0.000 0.749 161 L CB -0.528 41.494 42.059 -0.061 0.000 0.901 161 L HN 0.479 nan 8.230 nan 0.000 0.433 162 E N -0.532 119.514 120.200 -0.257 0.000 2.077 162 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 162 E C 2.271 178.634 176.600 -0.394 0.000 0.989 162 E CA 1.254 57.493 56.400 -0.268 0.000 0.800 162 E CB -0.114 29.458 29.700 -0.213 0.000 0.746 162 E HN 0.261 nan 8.360 nan 0.000 0.452 163 V N 1.758 121.338 119.914 -0.558 0.000 2.270 163 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 163 V C 2.289 177.706 176.094 -1.130 0.000 1.043 163 V CA 1.231 63.080 62.300 -0.751 0.000 1.014 163 V CB -0.340 30.943 31.823 -0.900 0.000 0.645 163 V HN 0.272 nan 8.190 nan 0.000 0.447 164 I N 0.792 120.749 120.570 -1.022 0.000 2.163 164 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 164 I C 2.757 178.465 176.117 -0.681 0.000 1.085 164 I CA 2.339 63.014 61.300 -1.042 0.000 1.347 164 I CB -1.372 36.339 38.000 -0.482 0.000 1.044 164 I HN 0.612 nan 8.210 nan 0.000 0.408 165 Q N 0.997 120.542 119.800 -0.424 0.000 2.291 165 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 165 Q C 2.001 177.861 176.000 -0.233 0.000 0.976 165 Q CA 2.102 57.751 55.803 -0.257 0.000 0.875 165 Q CB -0.362 28.255 28.738 -0.202 0.000 0.927 165 Q HN 0.537 nan 8.270 nan 0.000 0.450 166 S N -0.378 115.128 115.700 -0.323 0.000 2.461 166 S HA 0.017 4.487 4.470 -0.000 0.000 0.228 166 S C 0.270 174.864 174.600 -0.010 0.000 1.005 166 S CA -0.436 57.657 58.200 -0.179 0.000 0.942 166 S CB -0.316 62.767 63.200 -0.194 0.000 0.776 166 S HN 0.287 nan 8.310 nan 0.000 0.514 167 F N 3.803 123.680 119.950 -0.123 0.000 2.578 167 F HA 0.280 4.807 4.527 -0.000 0.000 0.376 167 F C -0.975 174.796 175.800 -0.049 0.000 1.085 167 F CA -2.796 55.150 58.000 -0.089 0.000 1.260 167 F CB -0.166 38.784 39.000 -0.083 0.000 1.095 167 F HN 0.098 nan 8.300 nan 0.000 0.573 168 P HA -0.175 nan 4.420 nan 0.000 0.221 168 P C 0.912 178.249 177.300 0.062 0.000 1.150 168 P CA 1.385 64.526 63.100 0.067 0.000 0.800 168 P CB 0.056 31.776 31.700 0.034 0.000 0.787 169 E N 0.316 120.579 120.200 0.106 0.000 2.502 169 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 169 E C 0.006 176.702 176.600 0.160 0.000 1.062 169 E CA 0.164 56.627 56.400 0.106 0.000 0.867 169 E CB -0.224 29.581 29.700 0.175 0.000 0.888 169 E HN 0.061 nan 8.360 nan 0.000 0.510 170 V N 2.396 122.416 119.914 0.176 0.000 2.435 170 V HA 0.096 4.216 4.120 -0.000 0.000 0.290 170 V C -0.253 175.871 176.094 0.051 0.000 1.030 170 V CA -0.873 61.526 62.300 0.165 0.000 0.881 170 V CB 1.594 33.530 31.823 0.189 0.000 0.983 170 V HN 0.069 nan 8.190 nan 0.000 0.445 171 D N 4.478 124.903 120.400 0.041 0.000 2.402 171 D HA 0.045 4.685 4.640 -0.000 0.000 0.235 171 D C 1.466 177.730 176.300 -0.061 0.000 1.226 171 D CA -0.261 53.731 54.000 -0.013 0.000 0.918 171 D CB 1.050 41.867 40.800 0.029 0.000 1.043 171 D HN 0.722 nan 8.370 nan 0.000 0.506 172 E N 3.621 123.711 120.200 -0.183 0.000 2.273 172 E HA -0.252 4.098 4.350 -0.000 0.000 0.198 172 E C 0.400 176.862 176.600 -0.230 0.000 1.002 172 E CA 1.224 57.477 56.400 -0.245 0.000 0.828 172 E CB -0.348 29.148 29.700 -0.340 0.000 0.747 172 E HN 0.609 nan 8.360 nan 0.000 0.491 173 H N 0.566 119.638 119.070 0.004 0.000 2.539 173 H HA 0.292 4.848 4.556 -0.000 0.000 0.267 173 H C 0.422 175.760 175.328 0.017 0.000 0.982 173 H CA 0.194 56.245 56.048 0.005 0.000 1.146 173 H CB 0.345 30.108 29.762 0.003 0.000 1.382 173 H HN 0.117 nan 8.280 nan 0.000 0.577 174 R N 0.766 121.328 120.500 0.104 0.000 2.782 174 R HA 0.351 4.691 4.340 -0.000 0.000 0.293 174 R C -0.686 175.665 176.300 0.086 0.000 1.333 174 R CA -0.105 56.056 56.100 0.101 0.000 1.479 174 R CB 0.727 31.095 30.300 0.114 0.000 1.306 174 R HN 0.036 nan 8.270 nan 0.000 0.654 175 I N 0.361 120.960 120.570 0.048 0.000 2.378 175 I HA 0.449 4.619 4.170 -0.000 0.000 0.291 175 I C 0.554 176.667 176.117 -0.007 0.000 0.992 175 I CA -0.753 60.559 61.300 0.019 0.000 1.154 175 I CB 2.071 40.064 38.000 -0.012 0.000 1.315 175 I HN 0.213 nan 8.210 nan 0.000 0.448 176 G N 4.874 113.645 108.800 -0.048 0.000 2.481 176 G HA2 0.665 4.625 3.960 -0.000 0.000 0.315 176 G HA3 0.665 4.625 3.960 -0.000 0.000 0.315 176 G C -0.927 173.897 174.900 -0.126 0.000 1.231 176 G CA -0.533 44.520 45.100 -0.078 0.000 0.968 176 G HN 0.473 nan 8.290 nan 0.000 0.482 177 V N -0.048 119.817 119.914 -0.082 0.000 2.417 177 V HA 0.845 4.965 4.120 -0.000 0.000 0.291 177 V C 0.024 176.066 176.094 -0.087 0.000 1.024 177 V CA -0.943 61.309 62.300 -0.081 0.000 0.861 177 V CB 0.650 32.522 31.823 0.081 0.000 0.985 177 V HN 0.911 nan 8.190 nan 0.000 0.436 178 I N 1.368 121.834 120.570 -0.173 0.000 3.042 178 I HA 1.128 5.298 4.170 -0.000 0.000 0.310 178 I C 0.001 176.098 176.117 -0.034 0.000 1.117 178 I CA -0.788 60.432 61.300 -0.132 0.000 1.003 178 I CB 2.456 40.283 38.000 -0.289 0.000 1.228 178 I HN 1.086 nan 8.210 nan 0.000 0.443 179 G N 1.052 109.867 108.800 0.024 0.000 2.355 179 G HA2 0.537 4.497 3.960 -0.000 0.000 0.296 179 G HA3 0.537 4.497 3.960 -0.000 0.000 0.296 179 G C -1.338 173.579 174.900 0.028 0.000 1.507 179 G CA -0.199 44.954 45.100 0.088 0.000 0.823 179 G HN 1.083 nan 8.290 nan 0.000 0.569 183 G N 0.611 109.509 108.800 0.164 0.000 2.422 183 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 183 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 183 G C 1.131 176.104 174.900 0.123 0.000 1.146 183 G CA 1.053 46.252 45.100 0.164 0.000 0.769 183 G HN 0.457 nan 8.290 nan 0.000 0.547 184 G N 0.860 109.703 108.800 0.072 0.000 2.422 184 G HA2 0.123 4.083 3.960 -0.000 0.000 0.218 184 G HA3 0.123 4.083 3.960 -0.000 0.000 0.218 184 G C 1.981 176.876 174.900 -0.009 0.000 1.140 184 G CA 1.374 46.485 45.100 0.019 0.000 0.775 184 G HN 0.599 nan 8.290 nan 0.000 0.545 185 A N 0.668 123.490 122.820 0.002 0.000 1.898 185 A HA 0.147 4.467 4.320 -0.000 0.000 0.216 185 A C 2.398 179.831 177.584 -0.252 0.000 1.181 185 A CA 1.035 53.031 52.037 -0.068 0.000 0.620 185 A CB -0.361 18.642 19.000 0.006 0.000 0.819 185 A HN 0.335 nan 8.150 nan 0.000 0.442 186 L N -0.801 120.230 121.223 -0.319 0.000 2.056 186 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 186 L C 3.123 179.640 176.870 -0.588 0.000 1.078 186 L CA 0.991 55.420 54.840 -0.686 0.000 0.749 186 L CB -0.710 40.687 42.059 -1.103 0.000 0.901 186 L HN 0.455 nan 8.230 nan 0.000 0.433 187 A N 0.757 123.465 122.820 -0.187 0.000 1.865 187 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 187 A C 2.201 179.748 177.584 -0.061 0.000 1.191 187 A CA 1.779 53.862 52.037 0.076 0.000 0.623 187 A CB -0.742 18.339 19.000 0.134 0.000 0.826 187 A HN 0.340 nan 8.150 nan 0.000 0.444 188 I N -0.345 120.161 120.570 -0.108 0.000 2.226 188 I HA -0.282 3.887 4.170 -0.000 0.000 0.245 188 I C 2.950 178.955 176.117 -0.187 0.000 1.100 188 I CA 1.059 62.292 61.300 -0.112 0.000 1.374 188 I CB -0.350 37.596 38.000 -0.091 0.000 1.057 188 I HN 0.380 nan 8.210 nan 0.000 0.413 189 A N 0.700 123.311 122.820 -0.349 0.000 1.930 189 A HA -0.123 4.196 4.320 -0.000 0.000 0.217 189 A C 2.541 179.894 177.584 -0.385 0.000 1.175 189 A CA 1.731 53.461 52.037 -0.511 0.000 0.627 189 A CB -0.723 17.587 19.000 -1.150 0.000 0.815 189 A HN 0.428 nan 8.150 nan 0.000 0.443 190 A N -0.117 122.516 122.820 -0.312 0.000 1.898 190 A HA 0.188 4.508 4.320 -0.000 0.000 0.216 190 A C 2.470 180.002 177.584 -0.086 0.000 1.181 190 A CA 1.941 53.880 52.037 -0.163 0.000 0.620 190 A CB -0.945 18.033 19.000 -0.036 0.000 0.819 190 A HN 1.046 nan 8.150 nan 0.000 0.442 191 A N -0.371 122.412 122.820 -0.062 0.000 2.015 191 A HA 0.231 4.551 4.320 -0.000 0.000 0.219 191 A C 2.378 179.958 177.584 -0.008 0.000 1.163 191 A CA 1.811 53.833 52.037 -0.025 0.000 0.646 191 A CB -0.721 18.273 19.000 -0.011 0.000 0.806 191 A HN 0.973 nan 8.150 nan 0.000 0.448 192 A N -0.626 122.187 122.820 -0.013 0.000 1.970 192 A HA 0.188 4.508 4.320 -0.000 0.000 0.216 192 A C 1.963 179.618 177.584 0.119 0.000 1.170 192 A CA 1.180 53.283 52.037 0.109 0.000 0.645 192 A CB -0.318 18.737 19.000 0.092 0.000 0.816 192 A HN 0.447 nan 8.150 nan 0.000 0.447 193 L N -1.313 119.891 121.223 -0.031 0.000 2.513 193 L HA 0.172 4.512 4.340 -0.000 0.000 0.222 193 L C 0.939 177.762 176.870 -0.078 0.000 1.096 193 L CA 0.378 55.172 54.840 -0.077 0.000 0.857 193 L CB 0.295 42.252 42.059 -0.171 0.000 1.026 193 L HN 0.320 nan 8.230 nan 0.000 0.469 194 S N -0.296 115.367 115.700 -0.062 0.000 2.536 194 S HA 0.246 4.716 4.470 -0.000 0.000 0.287 194 S C -0.215 174.359 174.600 -0.043 0.000 1.101 194 S CA -0.722 57.445 58.200 -0.056 0.000 0.950 194 S CB 1.499 64.670 63.200 -0.049 0.000 1.056 194 S HN 0.297 nan 8.310 nan 0.000 0.481 195 D N 3.968 124.342 120.400 -0.044 0.000 2.340 195 D HA 0.104 4.744 4.640 -0.000 0.000 0.217 195 D C 1.381 177.670 176.300 -0.018 0.000 1.081 195 D CA -0.020 53.963 54.000 -0.029 0.000 0.842 195 D CB -0.262 40.518 40.800 -0.033 0.000 0.934 195 D HN 0.564 nan 8.370 nan 0.000 0.511 196 I N 0.096 120.649 120.570 -0.028 0.000 2.179 196 I HA -0.074 4.096 4.170 -0.000 0.000 0.242 196 I C -1.162 174.946 176.117 -0.015 0.000 1.088 196 I CA 0.390 61.673 61.300 -0.029 0.000 1.357 196 I CB -1.408 36.558 38.000 -0.057 0.000 1.051 196 I HN -0.045 nan 8.210 nan 0.000 0.409 197 P HA -0.045 nan 4.420 nan 0.000 0.266 197 P C 0.275 177.577 177.300 0.004 0.000 1.195 197 P CA 0.608 63.705 63.100 -0.005 0.000 0.768 197 P CB 0.681 32.381 31.700 0.001 0.000 0.838 198 K N 2.536 122.940 120.400 0.007 0.000 2.141 198 K HA 0.083 4.403 4.320 -0.000 0.000 0.202 198 K C 0.396 176.984 176.600 -0.021 0.000 1.045 198 K CA 0.761 57.052 56.287 0.006 0.000 0.971 198 K CB 0.278 32.793 32.500 0.024 0.000 0.795 198 K HN 0.378 nan 8.250 nan 0.000 0.459 199 V N -1.360 118.544 119.914 -0.017 0.000 3.102 199 V HA 0.665 4.785 4.120 -0.000 0.000 0.312 199 V C -0.876 175.262 176.094 0.075 0.000 1.135 199 V CA -1.010 61.296 62.300 0.010 0.000 1.022 199 V CB 2.036 33.815 31.823 -0.073 0.000 1.056 199 V HN -0.190 nan 8.190 nan 0.000 0.436 200 V N 1.601 121.591 119.914 0.126 0.000 2.638 200 V HA 0.669 4.789 4.120 -0.000 0.000 0.306 200 V C -0.714 175.368 176.094 -0.019 0.000 1.052 200 V CA -0.447 61.882 62.300 0.047 0.000 0.885 200 V CB 1.980 33.812 31.823 0.015 0.000 0.999 200 V HN 0.835 nan 8.190 nan 0.000 0.424 201 V N 3.492 123.377 119.914 -0.047 0.000 2.443 201 V HA 0.856 4.976 4.120 -0.000 0.000 0.293 201 V C 0.017 176.091 176.094 -0.034 0.000 1.021 201 V CA -0.430 61.810 62.300 -0.100 0.000 0.848 201 V CB 1.713 33.471 31.823 -0.110 0.000 0.998 201 V HN 1.017 nan 8.190 nan 0.000 0.424 202 A N 3.344 126.147 122.820 -0.029 0.000 2.335 202 A HA 0.783 5.103 4.320 -0.000 0.000 0.304 202 A C -1.064 176.433 177.584 -0.146 0.000 1.118 202 A CA -0.660 51.344 52.037 -0.055 0.000 0.757 202 A CB 0.879 19.850 19.000 -0.048 0.000 1.188 202 A HN 0.756 nan 8.150 nan 0.000 0.460 203 D N 2.434 122.667 120.400 -0.278 0.000 2.280 203 D HA 0.408 5.048 4.640 -0.000 0.000 0.243 203 D C -0.239 175.500 176.300 -0.934 0.000 1.129 203 D CA 0.346 53.906 54.000 -0.732 0.000 0.848 203 D CB 0.091 40.326 40.800 -0.942 0.000 1.107 203 D HN 0.561 nan 8.370 nan 0.000 0.471 204 Y N -0.033 120.203 120.300 -0.106 0.000 3.003 204 Y HA -0.215 4.335 4.550 -0.000 0.000 0.211 204 Y C -2.098 173.870 175.900 0.114 0.000 1.192 204 Y CA -1.239 56.866 58.100 0.008 0.000 0.795 204 Y CB -2.237 36.255 38.460 0.052 0.000 1.172 204 Y HN 0.289 nan 8.280 nan 0.000 0.420 205 P HA -0.092 nan 4.420 nan 0.000 0.263 205 P C 0.136 177.611 177.300 0.291 0.000 1.175 205 P CA 0.521 63.718 63.100 0.163 0.000 0.761 205 P CB 0.890 32.630 31.700 0.067 0.000 0.794 206 Y N 4.549 124.920 120.300 0.118 0.000 2.453 206 Y HA 0.273 4.823 4.550 -0.000 0.000 0.344 206 Y C 1.221 177.132 175.900 0.018 0.000 1.323 206 Y CA -1.028 57.112 58.100 0.067 0.000 1.526 206 Y CB 0.085 38.549 38.460 0.006 0.000 1.603 206 Y HN 0.271 nan 8.280 nan 0.000 0.563 207 L N 1.835 122.656 121.223 -0.670 0.000 3.739 207 L HA -0.248 4.092 4.340 -0.000 0.000 0.442 207 L C -0.401 176.129 176.870 -0.568 0.000 1.241 207 L CA 0.944 55.434 54.840 -0.583 0.000 0.819 207 L CB -2.017 39.942 42.059 -0.167 0.000 1.679 207 L HN 0.434 nan 8.230 nan 0.000 0.889 208 S N 0.553 115.970 115.700 -0.473 0.000 2.594 208 S HA 0.591 5.061 4.470 -0.000 0.000 0.296 208 S C 0.380 174.781 174.600 -0.332 0.000 1.124 208 S CA -0.236 57.774 58.200 -0.317 0.000 1.011 208 S CB 1.495 64.665 63.200 -0.050 0.000 1.016 208 S HN 0.526 nan 8.310 nan 0.000 0.485 209 N N 3.208 121.752 118.700 -0.260 0.000 2.714 209 N HA -0.168 4.572 4.740 -0.000 0.000 0.253 209 N C 0.110 175.546 175.510 -0.124 0.000 1.024 209 N CA 0.714 53.697 53.050 -0.113 0.000 0.726 209 N CB -1.782 36.716 38.487 0.018 0.000 0.908 209 N HN 0.579 nan 8.380 nan 0.000 0.542 210 F N 0.532 120.513 119.950 0.053 0.000 2.087 210 F HA -0.220 4.306 4.527 -0.000 0.000 0.299 210 F C 2.158 178.044 175.800 0.143 0.000 1.100 210 F CA 2.082 60.152 58.000 0.115 0.000 1.226 210 F CB -0.328 38.845 39.000 0.288 0.000 0.983 210 F HN 0.411 nan 8.300 nan 0.000 0.479 211 E N -0.616 119.718 120.200 0.223 0.000 2.209 211 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 211 E C 2.282 178.857 176.600 -0.042 0.000 0.993 211 E CA 1.066 57.395 56.400 -0.117 0.000 0.819 211 E CB -0.201 29.298 29.700 -0.334 0.000 0.745 211 E HN 0.384 nan 8.360 nan 0.000 0.477 212 R N 0.353 120.848 120.500 -0.009 0.000 2.128 212 R HA 0.081 4.421 4.340 -0.000 0.000 0.211 212 R C 2.262 178.525 176.300 -0.062 0.000 1.067 212 R CA 0.846 56.933 56.100 -0.023 0.000 1.010 212 R CB -0.037 30.270 30.300 0.013 0.000 0.922 212 R HN 0.105 nan 8.270 nan 0.000 0.457 213 A N 1.251 123.973 122.820 -0.165 0.000 1.917 213 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 213 A C 2.125 179.606 177.584 -0.172 0.000 1.182 213 A CA 2.008 53.803 52.037 -0.403 0.000 0.633 213 A CB -0.903 17.363 19.000 -1.224 0.000 0.819 213 A HN 0.329 nan 8.150 nan 0.000 0.448 214 V N -2.871 117.058 119.914 0.024 0.000 3.078 214 V HA -0.100 4.020 4.120 -0.000 0.000 0.265 214 V C 1.023 177.203 176.094 0.143 0.000 1.122 214 V CA 2.261 64.665 62.300 0.172 0.000 1.141 214 V CB -0.596 31.444 31.823 0.362 0.000 0.735 214 V HN 0.383 nan 8.190 nan 0.000 0.498 215 D N -0.460 119.990 120.400 0.083 0.000 2.417 215 D HA 0.219 4.859 4.640 -0.000 0.000 0.207 215 D C 1.811 178.145 176.300 0.057 0.000 1.075 215 D CA 0.683 54.724 54.000 0.068 0.000 0.851 215 D CB 1.273 42.095 40.800 0.037 0.000 0.976 215 D HN 0.474 nan 8.370 nan 0.000 0.505 216 V N 0.421 120.366 119.914 0.052 0.000 3.151 216 V HA 0.292 4.412 4.120 -0.000 0.000 0.241 216 V C 1.078 177.285 176.094 0.188 0.000 1.173 216 V CA 0.182 62.540 62.300 0.097 0.000 1.154 216 V CB 0.095 31.936 31.823 0.029 0.000 0.898 216 V HN 0.096 nan 8.190 nan 0.000 0.473 217 A N 0.359 123.265 122.820 0.143 0.000 2.531 217 A HA 0.315 4.635 4.320 -0.000 0.000 0.236 217 A C 0.627 178.284 177.584 0.122 0.000 1.062 217 A CA 0.556 52.701 52.037 0.180 0.000 0.760 217 A CB 0.041 19.185 19.000 0.241 0.000 0.995 217 A HN 0.456 nan 8.150 nan 0.000 0.501 218 L N 0.601 121.854 121.223 0.049 0.000 2.858 218 L HA 0.258 4.598 4.340 -0.000 0.000 0.251 218 L C 0.268 177.134 176.870 -0.007 0.000 1.149 218 L CA 0.134 54.968 54.840 -0.011 0.000 0.955 218 L CB -0.112 41.869 42.059 -0.129 0.000 1.289 218 L HN 0.710 nan 8.230 nan 0.000 0.542 219 E N -0.587 119.625 120.200 0.020 0.000 2.459 219 E HA 0.366 4.716 4.350 -0.000 0.000 0.275 219 E C -0.894 175.734 176.600 0.046 0.000 0.987 219 E CA -0.818 55.590 56.400 0.013 0.000 0.828 219 E CB 1.240 30.922 29.700 -0.030 0.000 1.428 219 E HN -0.143 nan 8.360 nan 0.000 0.457 220 Q N 0.711 120.527 119.800 0.026 0.000 2.471 220 Q HA 0.199 4.539 4.340 -0.000 0.000 0.223 220 Q C -1.723 174.233 176.000 -0.073 0.000 1.045 220 Q CA -1.295 54.522 55.803 0.023 0.000 0.956 220 Q CB 0.026 28.790 28.738 0.042 0.000 1.249 220 Q HN 0.250 nan 8.270 nan 0.000 0.549 221 P HA 0.088 nan 4.420 nan 0.000 0.275 221 P C 0.439 177.785 177.300 0.077 0.000 1.310 221 P CA 0.212 63.229 63.100 -0.139 0.000 0.904 221 P CB 0.180 31.493 31.700 -0.645 0.000 1.381 222 Y N 0.899 121.331 120.300 0.219 0.000 2.165 222 Y HA -0.129 4.421 4.550 -0.000 0.000 0.286 222 Y C 2.088 178.076 175.900 0.147 0.000 1.155 222 Y CA 1.202 59.450 58.100 0.247 0.000 1.164 222 Y CB -1.340 37.273 38.460 0.255 0.000 0.978 222 Y HN -0.135 nan 8.280 nan 0.000 0.513 223 L N -0.230 121.160 121.223 0.279 0.000 2.447 223 L HA -0.205 4.135 4.340 -0.000 0.000 0.225 223 L C 2.008 178.946 176.870 0.114 0.000 1.148 223 L CA 1.003 55.948 54.840 0.176 0.000 0.808 223 L CB -0.539 41.601 42.059 0.135 0.000 0.928 223 L HN 0.307 nan 8.230 nan 0.000 0.448 224 E N 0.602 120.866 120.200 0.106 0.000 2.153 224 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 224 E C 2.271 178.876 176.600 0.007 0.000 0.988 224 E CA 1.078 57.517 56.400 0.066 0.000 0.811 224 E CB -0.037 29.709 29.700 0.076 0.000 0.746 224 E HN 0.550 nan 8.360 nan 0.000 0.466 225 I N 1.345 121.898 120.570 -0.028 0.000 2.179 225 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 225 I C 1.758 177.650 176.117 -0.375 0.000 1.088 225 I CA 1.067 62.203 61.300 -0.272 0.000 1.357 225 I CB -0.336 37.537 38.000 -0.211 0.000 1.051 225 I HN 0.083 nan 8.210 nan 0.000 0.409 226 N N 0.645 119.309 118.700 -0.059 0.000 2.104 226 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 226 N C 1.924 177.464 175.510 0.050 0.000 1.024 226 N CA 1.641 54.739 53.050 0.081 0.000 0.853 226 N CB -0.340 38.233 38.487 0.144 0.000 1.008 226 N HN 0.163 nan 8.380 nan 0.000 0.424 227 S N -0.359 115.360 115.700 0.031 0.000 2.382 227 S HA -0.152 4.318 4.470 -0.000 0.000 0.228 227 S C 1.664 176.276 174.600 0.021 0.000 1.027 227 S CA 0.718 58.940 58.200 0.037 0.000 0.991 227 S CB -0.435 62.791 63.200 0.043 0.000 0.823 227 S HN 0.447 nan 8.310 nan 0.000 0.469 228 Y N 1.687 121.889 120.300 -0.162 0.000 2.145 228 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 228 Y C 1.675 177.535 175.900 -0.067 0.000 1.145 228 Y CA 1.315 59.308 58.100 -0.178 0.000 1.148 228 Y CB -0.510 37.745 38.460 -0.343 0.000 0.981 228 Y HN 0.179 nan 8.280 nan 0.000 0.507 229 F N 0.306 120.235 119.950 -0.035 0.000 2.293 229 F HA -0.068 4.459 4.527 -0.000 0.000 0.300 229 F C 2.372 178.110 175.800 -0.104 0.000 1.086 229 F CA 1.183 59.120 58.000 -0.106 0.000 1.375 229 F CB -0.954 38.061 39.000 0.026 0.000 1.045 229 F HN -0.015 nan 8.300 nan 0.000 0.516 230 R N -0.011 120.553 120.500 0.108 0.000 2.120 230 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 230 R C 2.034 178.326 176.300 -0.012 0.000 1.123 230 R CA 1.071 57.202 56.100 0.052 0.000 0.975 230 R CB -0.222 30.105 30.300 0.045 0.000 0.866 230 R HN 0.235 nan 8.270 nan 0.000 0.446 231 R N -0.354 120.101 120.500 -0.074 0.000 2.276 231 R HA 0.075 4.415 4.340 -0.000 0.000 0.196 231 R C -0.242 175.965 176.300 -0.155 0.000 0.961 231 R CA 0.418 56.452 56.100 -0.109 0.000 1.024 231 R CB 0.283 30.513 30.300 -0.117 0.000 0.940 231 R HN 0.113 nan 8.270 nan 0.000 0.480 232 N N -0.522 118.058 118.700 -0.200 0.000 2.690 232 N HA 0.004 4.744 4.740 -0.000 0.000 0.255 232 N C -0.026 175.439 175.510 -0.075 0.000 1.195 232 N CA -0.182 52.761 53.050 -0.178 0.000 0.790 232 N CB 1.783 40.064 38.487 -0.343 0.000 1.216 232 N HN -0.048 nan 8.380 nan 0.000 0.528 233 S N -0.663 115.012 115.700 -0.042 0.000 2.507 233 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 233 S C 0.746 175.329 174.600 -0.029 0.000 0.988 233 S CA 0.203 58.390 58.200 -0.022 0.000 0.944 233 S CB -0.099 63.092 63.200 -0.016 0.000 0.762 233 S HN 0.466 nan 8.310 nan 0.000 0.526 234 D N 3.508 123.892 120.400 -0.027 0.000 2.502 234 D HA 0.110 4.750 4.640 -0.000 0.000 0.249 234 D C -1.537 174.745 176.300 -0.031 0.000 1.188 234 D CA -1.691 52.297 54.000 -0.020 0.000 0.890 234 D CB 1.110 41.907 40.800 -0.006 0.000 1.140 234 D HN 0.075 nan 8.370 nan 0.000 0.505 235 P HA -0.149 nan 4.420 nan 0.000 0.216 235 P C 1.052 178.329 177.300 -0.039 0.000 1.150 235 P CA 1.430 64.499 63.100 -0.052 0.000 0.843 235 P CB 0.231 31.910 31.700 -0.036 0.000 0.787 236 K N -0.719 119.674 120.400 -0.011 0.000 2.209 236 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 236 K C 1.897 178.516 176.600 0.031 0.000 1.048 236 K CA 0.947 57.240 56.287 0.010 0.000 0.940 236 K CB -0.700 31.811 32.500 0.017 0.000 0.729 236 K HN 0.032 nan 8.250 nan 0.000 0.451 237 V N 1.417 121.354 119.914 0.038 0.000 2.427 237 V HA -0.232 3.887 4.120 -0.000 0.000 0.248 237 V C 2.218 178.393 176.094 0.135 0.000 1.051 237 V CA 1.713 64.080 62.300 0.111 0.000 1.048 237 V CB -0.270 31.627 31.823 0.124 0.000 0.666 237 V HN 0.369 nan 8.190 nan 0.000 0.456 238 E N -0.069 120.099 120.200 -0.055 0.000 2.072 238 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 238 E C 2.182 178.791 176.600 0.016 0.000 0.985 238 E CA 1.329 57.545 56.400 -0.307 0.000 0.801 238 E CB 0.008 29.331 29.700 -0.628 0.000 0.750 238 E HN 0.720 nan 8.360 nan 0.000 0.452 239 E N 0.459 120.687 120.200 0.047 0.000 2.051 239 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 239 E C 2.091 178.764 176.600 0.122 0.000 0.991 239 E CA 1.182 57.645 56.400 0.104 0.000 0.799 239 E CB -0.063 29.668 29.700 0.050 0.000 0.748 239 E HN -0.045 nan 8.360 nan 0.000 0.449 240 K N 1.281 121.735 120.400 0.089 0.000 2.009 240 K HA -0.163 4.156 4.320 -0.000 0.000 0.210 240 K C 1.956 178.593 176.600 0.063 0.000 1.049 240 K CA 1.639 57.973 56.287 0.079 0.000 0.929 240 K CB -0.645 31.901 32.500 0.077 0.000 0.714 240 K HN 0.134 nan 8.250 nan 0.000 0.440 241 A N -0.221 122.642 122.820 0.072 0.000 1.873 241 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 241 A C 2.282 179.777 177.584 -0.150 0.000 1.193 241 A CA 1.905 53.908 52.037 -0.055 0.000 0.629 241 A CB -1.088 17.959 19.000 0.079 0.000 0.826 241 A HN 0.405 nan 8.150 nan 0.000 0.447 242 F N -0.357 119.639 119.950 0.077 0.000 2.293 242 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 242 F C 2.408 178.196 175.800 -0.020 0.000 1.086 242 F CA 1.392 59.407 58.000 0.025 0.000 1.375 242 F CB -0.010 39.024 39.000 0.057 0.000 1.045 242 F HN 0.400 nan 8.300 nan 0.000 0.516 243 E N 0.032 120.326 120.200 0.156 0.000 2.072 243 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 243 E C 1.975 178.635 176.600 0.102 0.000 0.985 243 E CA 1.755 58.208 56.400 0.088 0.000 0.801 243 E CB -0.039 29.717 29.700 0.093 0.000 0.750 243 E HN 0.256 nan 8.360 nan 0.000 0.452 244 T N 1.644 116.237 114.554 0.065 0.000 2.674 244 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 244 T C 1.936 176.687 174.700 0.085 0.000 1.039 244 T CA 1.203 63.341 62.100 0.063 0.000 1.150 244 T CB -0.263 68.508 68.868 -0.162 0.000 0.864 244 T HN 0.155 nan 8.240 nan 0.000 0.427 245 L N 1.785 122.906 121.223 -0.169 0.000 2.127 245 L HA -0.154 4.185 4.340 -0.000 0.000 0.211 245 L C 2.885 179.875 176.870 0.200 0.000 1.089 245 L CA 1.420 56.121 54.840 -0.232 0.000 0.757 245 L CB -0.871 40.775 42.059 -0.688 0.000 0.899 245 L HN 0.408 nan 8.230 nan 0.000 0.434 246 S N -0.937 114.837 115.700 0.123 0.000 2.400 246 S HA -0.235 4.235 4.470 -0.000 0.000 0.232 246 S C 1.799 176.428 174.600 0.049 0.000 1.025 246 S CA 1.047 59.276 58.200 0.048 0.000 0.993 246 S CB -0.797 62.306 63.200 -0.163 0.000 0.808 246 S HN 0.439 nan 8.310 nan 0.000 0.478 247 Y N 0.613 120.934 120.300 0.035 0.000 2.571 247 Y HA 0.210 4.760 4.550 -0.000 0.000 0.294 247 Y C 1.096 176.927 175.900 -0.116 0.000 1.141 247 Y CA 0.391 58.407 58.100 -0.139 0.000 1.308 247 Y CB -0.368 37.458 38.460 -1.056 0.000 1.002 247 Y HN 0.345 nan 8.280 nan 0.000 0.551 248 F N -1.935 118.376 119.950 0.602 0.000 2.746 248 F HA 0.171 4.698 4.527 -0.000 0.000 0.320 248 F C 0.485 176.642 175.800 0.596 0.000 1.097 248 F CA -0.795 57.594 58.000 0.647 0.000 1.195 248 F CB 0.324 39.566 39.000 0.402 0.000 1.056 248 F HN -0.236 nan 8.300 nan 0.000 0.562 249 D N 1.922 122.690 120.400 0.613 0.000 2.383 249 D HA 0.085 4.724 4.640 -0.000 0.000 0.252 249 D C 1.423 177.785 176.300 0.104 0.000 1.166 249 D CA 0.278 54.480 54.000 0.337 0.000 0.879 249 D CB 1.134 42.090 40.800 0.259 0.000 1.164 249 D HN 0.187 nan 8.370 nan 0.000 0.462 250 L N 4.486 125.712 121.223 0.005 0.000 2.189 250 L HA -0.204 4.136 4.340 -0.000 0.000 0.214 250 L C 2.297 179.087 176.870 -0.133 0.000 1.097 250 L CA 0.902 55.711 54.840 -0.051 0.000 0.764 250 L CB -0.529 41.501 42.059 -0.049 0.000 0.900 250 L HN 0.626 nan 8.230 nan 0.000 0.436 251 I N -3.035 117.423 120.570 -0.187 0.000 2.756 251 I HA -0.159 4.010 4.170 -0.000 0.000 0.262 251 I C 1.662 177.417 176.117 -0.602 0.000 1.225 251 I CA 1.284 62.353 61.300 -0.385 0.000 1.472 251 I CB -0.368 37.386 38.000 -0.410 0.000 1.094 251 I HN 0.243 nan 8.210 nan 0.000 0.454 252 N N 0.911 119.335 118.700 -0.461 0.000 2.322 252 N HA 0.212 4.952 4.740 -0.000 0.000 0.181 252 N C 1.713 176.817 175.510 -0.676 0.000 1.088 252 N CA 0.627 53.262 53.050 -0.692 0.000 0.885 252 N CB 0.573 38.541 38.487 -0.864 0.000 1.013 252 N HN 0.419 nan 8.380 nan 0.000 0.472 253 L N 0.347 121.355 121.223 -0.360 0.000 2.357 253 L HA 0.245 4.585 4.340 -0.000 0.000 0.211 253 L C 2.326 179.034 176.870 -0.270 0.000 1.075 253 L CA 0.251 54.885 54.840 -0.342 0.000 0.830 253 L CB -0.264 41.704 42.059 -0.153 0.000 0.996 253 L HN -0.028 nan 8.230 nan 0.000 0.467 254 A N 0.876 123.582 122.820 -0.191 0.000 1.940 254 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 254 A C 2.312 179.860 177.584 -0.060 0.000 1.190 254 A CA 2.115 54.095 52.037 -0.095 0.000 0.647 254 A CB -1.425 17.545 19.000 -0.050 0.000 0.821 254 A HN 0.454 nan 8.150 nan 0.000 0.457 255 G N -2.413 106.318 108.800 -0.117 0.000 2.479 255 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 255 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 255 G C 1.103 176.113 174.900 0.184 0.000 1.115 255 G CA 0.897 45.989 45.100 -0.014 0.000 0.757 255 G HN 0.639 nan 8.290 nan 0.000 0.560 256 W N 0.311 121.605 121.300 -0.010 0.000 3.003 256 W HA 0.349 5.008 4.660 -0.000 0.000 0.257 256 W C 0.500 177.001 176.519 -0.030 0.000 1.308 256 W CA -1.166 56.173 57.345 -0.010 0.000 1.529 256 W CB -0.651 28.808 29.460 -0.003 0.000 1.115 256 W HN -0.181 nan 8.180 nan 0.000 0.659 257 V N 3.376 123.390 119.914 0.168 0.000 2.479 257 V HA -0.007 4.113 4.120 -0.000 0.000 0.281 257 V C 1.144 177.271 176.094 0.054 0.000 1.031 257 V CA 0.386 62.733 62.300 0.078 0.000 1.038 257 V CB 0.770 32.610 31.823 0.029 0.000 0.981 257 V HN -0.029 nan 8.190 nan 0.000 0.478 258 K N 2.925 123.348 120.400 0.039 0.000 2.373 258 K HA 0.216 4.536 4.320 -0.000 0.000 0.200 258 K C 0.312 176.920 176.600 0.014 0.000 1.054 258 K CA -0.100 56.201 56.287 0.024 0.000 1.065 258 K CB 0.739 33.249 32.500 0.016 0.000 0.886 258 K HN 0.629 nan 8.250 nan 0.000 0.546 259 Q N 1.537 121.345 119.800 0.014 0.000 2.299 259 Q HA 0.218 4.558 4.340 -0.000 0.000 0.246 259 Q C -2.581 173.429 176.000 0.017 0.000 0.935 259 Q CA -1.938 53.869 55.803 0.008 0.000 0.887 259 Q CB 0.299 29.041 28.738 0.007 0.000 1.223 259 Q HN -0.133 nan 8.270 nan 0.000 0.439 260 P HA -0.015 nan 4.420 nan 0.000 0.264 260 P C -1.034 176.357 177.300 0.151 0.000 1.193 260 P CA 0.370 63.498 63.100 0.047 0.000 0.763 260 P CB 0.651 32.260 31.700 -0.152 0.000 0.810 261 T N 4.074 118.694 114.554 0.110 0.000 2.848 261 T HA 0.523 4.873 4.350 -0.000 0.000 0.285 261 T C -0.888 173.730 174.700 -0.138 0.000 0.995 261 T CA -0.388 61.714 62.100 0.003 0.000 0.970 261 T CB 0.827 69.704 68.868 0.014 0.000 0.976 261 T HN 0.105 nan 8.240 nan 0.000 0.441 262 L N 4.091 125.072 121.223 -0.404 0.000 2.325 262 L HA 0.742 5.082 4.340 -0.000 0.000 0.281 262 L C -0.985 175.805 176.870 -0.132 0.000 1.004 262 L CA -0.358 54.231 54.840 -0.418 0.000 0.823 262 L CB 1.043 42.499 42.059 -1.004 0.000 1.236 262 L HN 0.697 nan 8.230 nan 0.000 0.415 263 M N 3.599 123.139 119.600 -0.099 0.000 2.716 263 M HA 0.884 5.364 4.480 -0.000 0.000 0.307 263 M C -0.761 175.287 176.300 -0.420 0.000 1.223 263 M CA -0.714 54.471 55.300 -0.190 0.000 0.871 263 M CB 2.356 34.837 32.600 -0.199 0.000 1.739 263 M HN 0.713 nan 8.290 nan 0.000 0.475 264 A N 1.585 124.014 122.820 -0.651 0.000 2.498 264 A HA 0.946 5.266 4.320 -0.000 0.000 0.298 264 A C -1.853 175.535 177.584 -0.327 0.000 1.075 264 A CA -0.551 51.011 52.037 -0.792 0.000 0.714 264 A CB 1.823 19.695 19.000 -1.879 0.000 1.299 264 A HN 0.724 nan 8.150 nan 0.000 0.407 265 I N 0.265 120.765 120.570 -0.117 0.000 2.710 265 I HA 0.626 4.796 4.170 -0.000 0.000 0.290 265 I C 0.008 176.231 176.117 0.175 0.000 1.318 265 I CA 0.008 61.351 61.300 0.071 0.000 1.045 265 I CB 1.949 39.940 38.000 -0.015 0.000 1.307 265 I HN 0.946 nan 8.210 nan 0.000 0.424 266 G N 6.492 115.422 108.800 0.217 0.000 2.348 266 G HA2 0.480 4.440 3.960 -0.000 0.000 0.312 266 G HA3 0.480 4.440 3.960 -0.000 0.000 0.312 266 G C 0.461 175.484 174.900 0.205 0.000 1.126 266 G CA -0.551 44.697 45.100 0.247 0.000 0.865 266 G HN 0.745 nan 8.290 nan 0.000 0.474 267 L N 2.129 123.452 121.223 0.167 0.000 2.465 267 L HA 0.079 4.418 4.340 -0.000 0.000 0.224 267 L C 1.861 178.845 176.870 0.190 0.000 1.145 267 L CA 0.776 55.690 54.840 0.123 0.000 0.834 267 L CB -0.159 41.916 42.059 0.027 0.000 0.944 267 L HN 0.736 nan 8.230 nan 0.000 0.451 268 I N -4.409 116.289 120.570 0.214 0.000 3.877 268 I HA 0.231 4.401 4.170 -0.000 0.000 0.332 268 I C 0.146 176.394 176.117 0.219 0.000 1.525 268 I CA -0.477 60.977 61.300 0.257 0.000 1.146 268 I CB -0.025 38.055 38.000 0.133 0.000 1.137 268 I HN -0.101 nan 8.210 nan 0.000 0.424 269 D N 3.079 123.642 120.400 0.271 0.000 2.358 269 D HA 0.065 4.705 4.640 -0.000 0.000 0.258 269 D C 0.549 176.972 176.300 0.205 0.000 1.223 269 D CA 0.242 54.357 54.000 0.192 0.000 0.886 269 D CB 1.180 42.095 40.800 0.192 0.000 1.120 269 D HN 0.378 nan 8.370 nan 0.000 0.482 270 K N 3.331 123.723 120.400 -0.014 0.000 2.367 270 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 270 K C 1.558 178.149 176.600 -0.015 0.000 1.027 270 K CA 0.060 56.257 56.287 -0.149 0.000 1.075 270 K CB 0.892 33.203 32.500 -0.315 0.000 0.845 270 K HN 0.476 nan 8.250 nan 0.000 0.529 271 I N 0.895 121.429 120.570 -0.059 0.000 2.385 271 I HA -0.096 4.074 4.170 -0.000 0.000 0.244 271 I C 0.805 176.968 176.117 0.076 0.000 1.089 271 I CA 0.861 62.062 61.300 -0.164 0.000 1.410 271 I CB 0.243 37.813 38.000 -0.716 0.000 1.117 271 I HN 0.026 nan 8.210 nan 0.000 0.429 272 T N -0.046 114.590 114.554 0.138 0.000 3.154 272 T HA 0.420 4.770 4.350 -0.000 0.000 0.381 272 T C -2.590 172.328 174.700 0.362 0.000 1.368 272 T CA -2.101 60.249 62.100 0.416 0.000 1.155 272 T CB 0.544 69.707 68.868 0.491 0.000 1.120 272 T HN -0.183 nan 8.240 nan 0.000 0.570 273 P HA 0.084 nan 4.420 nan 0.000 0.263 273 P C -1.746 175.680 177.300 0.211 0.000 1.175 273 P CA -0.963 62.327 63.100 0.316 0.000 0.761 273 P CB 0.221 32.063 31.700 0.236 0.000 0.794 274 P HA -0.288 nan 4.420 nan 0.000 0.216 274 P C 1.561 179.015 177.300 0.256 0.000 1.154 274 P CA 2.162 65.392 63.100 0.217 0.000 0.865 274 P CB -0.319 31.435 31.700 0.090 0.000 0.789 275 S N -1.088 114.623 115.700 0.018 0.000 2.370 275 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 275 S C 2.023 176.761 174.600 0.229 0.000 1.033 275 S CA 2.219 60.404 58.200 -0.024 0.000 1.011 275 S CB -2.256 60.714 63.200 -0.384 0.000 0.852 275 S HN 0.330 nan 8.310 nan 0.000 0.457 276 T N -0.147 114.507 114.554 0.165 0.000 2.915 276 T HA 0.056 4.406 4.350 -0.000 0.000 0.269 276 T C 1.743 176.573 174.700 0.217 0.000 1.071 276 T CA 1.062 63.271 62.100 0.180 0.000 1.132 276 T CB -0.786 68.132 68.868 0.084 0.000 0.878 276 T HN 0.263 nan 8.240 nan 0.000 0.479 277 V N -0.057 120.007 119.914 0.249 0.000 2.488 277 V HA 0.105 4.225 4.120 -0.000 0.000 0.246 277 V C 2.262 178.462 176.094 0.175 0.000 1.046 277 V CA 1.042 63.457 62.300 0.192 0.000 1.053 277 V CB -0.834 31.087 31.823 0.163 0.000 0.679 277 V HN 0.359 nan 8.190 nan 0.000 0.458 278 F N 0.948 120.981 119.950 0.139 0.000 2.234 278 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 278 F C 2.395 178.304 175.800 0.181 0.000 1.087 278 F CA 1.236 59.335 58.000 0.166 0.000 1.340 278 F CB -0.643 38.446 39.000 0.148 0.000 1.031 278 F HN 0.088 nan 8.300 nan 0.000 0.500 279 A N -0.027 123.018 122.820 0.376 0.000 1.877 279 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 279 A C 2.427 180.111 177.584 0.167 0.000 1.186 279 A CA 1.887 54.032 52.037 0.179 0.000 0.620 279 A CB -1.317 17.799 19.000 0.194 0.000 0.822 279 A HN 0.309 nan 8.150 nan 0.000 0.443 280 A N -1.645 121.269 122.820 0.157 0.000 1.873 280 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 280 A C 2.167 179.812 177.584 0.101 0.000 1.186 280 A CA 1.678 53.780 52.037 0.108 0.000 0.616 280 A CB -0.864 18.178 19.000 0.070 0.000 0.823 280 A HN 0.717 nan 8.150 nan 0.000 0.442 281 Y N 1.527 121.809 120.300 -0.030 0.000 2.165 281 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 281 Y C 1.895 177.757 175.900 -0.063 0.000 1.155 281 Y CA 2.087 60.139 58.100 -0.080 0.000 1.164 281 Y CB -0.234 38.115 38.460 -0.185 0.000 0.978 281 Y HN 0.320 nan 8.280 nan 0.000 0.513 282 N N -0.849 117.810 118.700 -0.069 0.000 2.550 282 N HA -0.137 4.602 4.740 -0.000 0.000 0.186 282 N C 1.033 176.327 175.510 -0.360 0.000 1.110 282 N CA 0.926 53.839 53.050 -0.230 0.000 0.912 282 N CB -0.343 38.056 38.487 -0.145 0.000 0.968 282 N HN 0.539 nan 8.380 nan 0.000 0.448 283 H N -0.295 118.676 119.070 -0.165 0.000 2.575 283 H HA 0.244 4.800 4.556 -0.000 0.000 0.267 283 H C 0.258 175.487 175.328 -0.165 0.000 0.966 283 H CA -0.111 55.840 56.048 -0.162 0.000 1.165 283 H CB 0.827 30.493 29.762 -0.159 0.000 1.433 283 H HN 0.083 nan 8.280 nan 0.000 0.544 284 L N 1.801 122.948 121.223 -0.127 0.000 2.319 284 L HA 0.133 4.473 4.340 -0.000 0.000 0.280 284 L C 0.313 177.089 176.870 -0.157 0.000 1.099 284 L CA 0.264 55.020 54.840 -0.140 0.000 0.828 284 L CB 0.936 42.875 42.059 -0.201 0.000 1.150 284 L HN -0.008 nan 8.230 nan 0.000 0.442 285 E N 2.617 122.769 120.200 -0.080 0.000 2.683 285 E HA 0.337 4.687 4.350 -0.000 0.000 0.224 285 E C -0.674 175.904 176.600 -0.036 0.000 1.046 285 E CA -0.136 56.226 56.400 -0.063 0.000 0.811 285 E CB 1.543 31.226 29.700 -0.029 0.000 1.296 285 E HN 0.569 nan 8.360 nan 0.000 0.421 286 T N 0.346 114.870 114.554 -0.049 0.000 2.677 286 T HA 0.011 4.361 4.350 -0.000 0.000 0.305 286 T C -1.655 173.039 174.700 -0.010 0.000 1.569 286 T CA -0.796 61.294 62.100 -0.017 0.000 0.984 286 T CB 1.457 70.322 68.868 -0.005 0.000 1.629 286 T HN 0.179 nan 8.240 nan 0.000 0.494 287 D N 2.124 122.537 120.400 0.022 0.000 2.389 287 D HA 0.248 4.888 4.640 -0.000 0.000 0.263 287 D C -0.109 176.234 176.300 0.072 0.000 1.255 287 D CA 0.609 54.642 54.000 0.054 0.000 0.914 287 D CB 0.181 41.026 40.800 0.075 0.000 1.116 287 D HN 0.604 nan 8.370 nan 0.000 0.502 288 K N 1.707 122.154 120.400 0.077 0.000 2.495 288 K HA 0.686 5.006 4.320 -0.000 0.000 0.268 288 K C -1.516 175.211 176.600 0.210 0.000 1.008 288 K CA -1.031 55.330 56.287 0.124 0.000 0.882 288 K CB 2.178 34.703 32.500 0.041 0.000 1.443 288 K HN 0.062 nan 8.250 nan 0.000 0.447 289 D N 0.417 120.979 120.400 0.270 0.000 2.878 289 D HA 0.275 4.915 4.640 -0.000 0.000 0.211 289 D C -2.211 174.035 176.300 -0.091 0.000 1.271 289 D CA -0.538 53.555 54.000 0.155 0.000 0.845 289 D CB 1.853 42.708 40.800 0.092 0.000 1.679 289 D HN 0.498 nan 8.370 nan 0.000 0.536 290 L N 3.324 124.273 121.223 -0.458 0.000 2.316 290 L HA 0.545 4.885 4.340 -0.000 0.000 0.280 290 L C -0.930 175.654 176.870 -0.476 0.000 1.006 290 L CA -0.493 53.884 54.840 -0.772 0.000 0.836 290 L CB 0.997 42.075 42.059 -1.635 0.000 1.221 290 L HN 0.183 nan 8.230 nan 0.000 0.418 291 K N 4.851 125.040 120.400 -0.351 0.000 2.285 291 K HA 0.390 4.709 4.320 -0.000 0.000 0.286 291 K C -0.879 175.371 176.600 -0.584 0.000 1.072 291 K CA -0.333 55.738 56.287 -0.360 0.000 0.913 291 K CB 1.493 33.969 32.500 -0.040 0.000 1.067 291 K HN 0.425 nan 8.250 nan 0.000 0.479 292 V N 4.741 124.290 119.914 -0.607 0.000 2.427 292 V HA 0.263 4.383 4.120 -0.000 0.000 0.286 292 V C -0.784 174.910 176.094 -0.668 0.000 1.034 292 V CA -0.768 61.261 62.300 -0.452 0.000 0.893 292 V CB 0.472 32.194 31.823 -0.169 0.000 0.982 292 V HN 0.496 nan 8.190 nan 0.000 0.452 293 Y N 4.135 124.436 120.300 0.001 0.000 2.376 293 Y HA 0.447 4.997 4.550 -0.000 0.000 0.326 293 Y C 1.023 176.980 175.900 0.094 0.000 0.970 293 Y CA -0.896 57.252 58.100 0.080 0.000 1.248 293 Y CB 1.307 39.810 38.460 0.071 0.000 1.117 293 Y HN 0.598 nan 8.280 nan 0.000 0.476 294 R N 1.558 122.083 120.500 0.042 0.000 2.103 294 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 294 R C 0.284 176.417 176.300 -0.280 0.000 1.142 294 R CA 2.021 57.974 56.100 -0.245 0.000 0.960 294 R CB -0.497 29.425 30.300 -0.629 0.000 0.858 294 R HN 0.700 nan 8.270 nan 0.000 0.439 295 Y N -1.204 119.220 120.300 0.206 0.000 2.470 295 Y HA 0.314 4.864 4.550 -0.000 0.000 0.284 295 Y C -0.359 175.420 175.900 -0.202 0.000 1.188 295 Y CA -0.548 57.555 58.100 0.005 0.000 1.269 295 Y CB 0.009 38.416 38.460 -0.089 0.000 1.094 295 Y HN -0.131 nan 8.280 nan 0.000 0.518 296 F N -1.063 118.989 119.950 0.170 0.000 2.598 296 F HA 0.729 5.256 4.527 -0.000 0.000 0.327 296 F C 0.925 176.769 175.800 0.073 0.000 1.057 296 F CA -1.080 56.984 58.000 0.107 0.000 0.957 296 F CB 1.393 40.430 39.000 0.062 0.000 1.278 296 F HN -0.108 nan 8.300 nan 0.000 0.484 297 G N -1.059 107.868 108.800 0.210 0.000 3.286 297 G HA2 0.166 4.126 3.960 -0.000 0.000 0.166 297 G HA3 0.166 4.126 3.960 -0.000 0.000 0.166 297 G C -1.334 173.538 174.900 -0.046 0.000 1.155 297 G CA -0.383 44.778 45.100 0.102 0.000 0.871 297 G HN 0.576 nan 8.290 nan 0.000 0.637 298 H N 1.461 120.408 119.070 -0.205 0.000 3.092 298 H HA 0.415 4.971 4.556 -0.000 0.000 0.263 298 H C 0.197 175.387 175.328 -0.230 0.000 1.611 298 H CA 0.268 56.042 56.048 -0.457 0.000 1.457 298 H CB -0.549 29.057 29.762 -0.261 0.000 1.731 298 H HN 0.558 nan 8.280 nan 0.000 0.532 299 E N 1.998 122.051 120.200 -0.245 0.000 2.442 299 E HA 0.078 4.428 4.350 -0.000 0.000 0.278 299 E C -1.258 175.478 176.600 0.227 0.000 1.082 299 E CA -1.132 55.315 56.400 0.078 0.000 0.861 299 E CB 0.558 30.358 29.700 0.167 0.000 1.462 299 E HN 0.175 nan 8.360 nan 0.000 0.458 300 F N 1.809 121.836 119.950 0.128 0.000 2.543 300 F HA 0.372 4.899 4.527 -0.000 0.000 0.375 300 F C -0.443 175.367 175.800 0.018 0.000 1.075 300 F CA -0.109 57.950 58.000 0.098 0.000 1.225 300 F CB 0.348 39.389 39.000 0.068 0.000 1.099 300 F HN 0.307 nan 8.300 nan 0.000 0.561 301 I N 9.723 129.792 120.570 -0.835 0.000 2.371 301 I HA 0.201 4.371 4.170 -0.000 0.000 0.282 301 I C -1.776 173.559 176.117 -1.303 0.000 1.031 301 I CA -1.828 58.786 61.300 -1.143 0.000 1.180 301 I CB 1.392 38.715 38.000 -1.129 0.000 1.336 301 I HN 0.498 nan 8.210 nan 0.000 0.467 302 P HA -0.275 nan 4.420 nan 0.000 0.216 302 P C 1.595 178.641 177.300 -0.424 0.000 1.157 302 P CA 1.571 64.284 63.100 -0.646 0.000 0.880 302 P CB 0.317 31.901 31.700 -0.194 0.000 0.791 303 A N -1.502 121.060 122.820 -0.430 0.000 1.940 303 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 303 A C 2.078 179.570 177.584 -0.153 0.000 1.176 303 A CA 1.481 53.395 52.037 -0.205 0.000 0.631 303 A CB -1.823 17.135 19.000 -0.069 0.000 0.814 303 A HN 0.167 nan 8.150 nan 0.000 0.446 304 F N 0.235 119.849 119.950 -0.560 0.000 2.407 304 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 304 F C 2.208 177.893 175.800 -0.192 0.000 1.097 304 F CA 1.579 59.387 58.000 -0.320 0.000 1.422 304 F CB -0.226 38.503 39.000 -0.453 0.000 1.067 304 F HN 0.317 nan 8.300 nan 0.000 0.539 305 Q N 0.073 119.686 119.800 -0.312 0.000 2.079 305 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 305 Q C 2.079 177.980 176.000 -0.164 0.000 0.974 305 Q CA 2.565 58.250 55.803 -0.197 0.000 0.840 305 Q CB -0.741 27.998 28.738 0.002 0.000 0.898 305 Q HN 0.334 nan 8.270 nan 0.000 0.430 306 T N 1.197 115.683 114.554 -0.114 0.000 2.652 306 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 306 T C 1.429 176.092 174.700 -0.061 0.000 1.039 306 T CA 1.404 63.477 62.100 -0.045 0.000 1.153 306 T CB -0.265 68.600 68.868 -0.006 0.000 0.863 306 T HN 0.332 nan 8.240 nan 0.000 0.428 307 E N 1.205 121.336 120.200 -0.115 0.000 2.070 307 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 307 E C 2.203 178.695 176.600 -0.180 0.000 1.004 307 E CA 1.242 57.575 56.400 -0.112 0.000 0.805 307 E CB -0.324 29.311 29.700 -0.109 0.000 0.744 307 E HN 0.494 nan 8.360 nan 0.000 0.451 308 K N 0.795 120.921 120.400 -0.456 0.000 2.009 308 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 308 K C 2.455 179.071 176.600 0.028 0.000 1.049 308 K CA 1.098 57.188 56.287 -0.329 0.000 0.929 308 K CB -0.210 32.020 32.500 -0.450 0.000 0.714 308 K HN 0.035 nan 8.250 nan 0.000 0.440 309 L N 0.519 121.770 121.223 0.047 0.000 2.042 309 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 309 L C 2.744 179.720 176.870 0.176 0.000 1.076 309 L CA 1.395 56.326 54.840 0.151 0.000 0.749 309 L CB -0.522 41.585 42.059 0.080 0.000 0.893 309 L HN 0.315 nan 8.230 nan 0.000 0.432 310 S N -0.416 115.360 115.700 0.126 0.000 2.368 310 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 310 S C 1.948 176.650 174.600 0.169 0.000 1.029 310 S CA 1.127 59.404 58.200 0.128 0.000 0.988 310 S CB -0.304 62.955 63.200 0.098 0.000 0.838 310 S HN 0.403 nan 8.310 nan 0.000 0.462 311 F N 1.962 121.944 119.950 0.053 0.000 2.075 311 F HA 0.017 4.544 4.527 -0.000 0.000 0.297 311 F C 1.842 177.757 175.800 0.192 0.000 1.113 311 F CA 1.563 59.638 58.000 0.126 0.000 1.218 311 F CB -0.357 38.690 39.000 0.078 0.000 0.984 311 F HN 0.172 nan 8.300 nan 0.000 0.472 312 L N 0.046 121.428 121.223 0.264 0.000 2.083 312 L HA -0.235 4.104 4.340 -0.000 0.000 0.209 312 L C 2.608 179.599 176.870 0.202 0.000 1.083 312 L CA 1.693 56.617 54.840 0.138 0.000 0.752 312 L CB -0.892 41.180 42.059 0.023 0.000 0.899 312 L HN 0.321 nan 8.230 nan 0.000 0.433 313 Q N 0.703 120.643 119.800 0.232 0.000 2.050 313 Q HA -0.274 4.066 4.340 -0.000 0.000 0.202 313 Q C 2.300 178.330 176.000 0.051 0.000 0.980 313 Q CA 1.898 57.820 55.803 0.197 0.000 0.840 313 Q CB 0.016 28.853 28.738 0.165 0.000 0.898 313 Q HN 0.348 nan 8.270 nan 0.000 0.424 314 K N -0.891 119.476 120.400 -0.054 0.000 2.057 314 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 314 K C 1.594 177.993 176.600 -0.335 0.000 1.049 314 K CA 1.526 57.680 56.287 -0.221 0.000 0.931 314 K CB -0.079 32.220 32.500 -0.335 0.000 0.714 314 K HN 0.421 nan 8.250 nan 0.000 0.440 315 H N -0.625 118.324 119.070 -0.201 0.000 2.562 315 H HA 0.121 4.677 4.556 -0.000 0.000 0.267 315 H C 1.645 176.930 175.328 -0.071 0.000 0.959 315 H CA 0.845 56.773 56.048 -0.200 0.000 1.204 315 H CB 0.589 30.107 29.762 -0.407 0.000 1.430 315 H HN 0.216 nan 8.280 nan 0.000 0.545 316 L N -1.256 120.033 121.223 0.110 0.000 2.691 316 L HA 0.017 4.357 4.340 -0.000 0.000 0.185 316 L C 2.035 178.994 176.870 0.148 0.000 1.081 316 L CA 0.012 54.952 54.840 0.167 0.000 0.865 316 L CB -0.133 42.097 42.059 0.286 0.000 1.370 316 L HN -0.017 nan 8.230 nan 0.000 0.488 317 L N 0.865 122.191 121.223 0.172 0.000 1.989 317 L HA -0.038 4.302 4.340 -0.000 0.000 0.211 317 L C 0.939 177.814 176.870 0.008 0.000 1.071 317 L CA 1.897 56.751 54.840 0.022 0.000 0.749 317 L CB -0.189 41.866 42.059 -0.007 0.000 0.890 317 L HN 0.021 nan 8.230 nan 0.000 0.431 318 L N 0.000 121.233 121.223 0.017 0.000 2.949 318 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 318 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 318 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502