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 3n99_1_J DATA FIRST_RESID 0 DATA SEQUENCE HMRTNKDRLV RISVVGEIAP AKMRSPYSVT TEGTVRVIPV LGGITYNVKV DATA SEQUENCE GDSAYGWAGD HVEPGVSVMA RRKEEEIPLM TLSCIGNEVI VMSGDAKGSR DATA SEQUENCE GFVTGKHGGV NHVLVHFEEE VLGKLMVGDK ILIKAWGQGL KLLDHPDVKV DATA SEQUENCE MNIDPDLFEK LGIQEKNGKI HVPVVAKIPA HMMGSGIGAS SSASTDYDIM DATA SEQUENCE ASNPEDLGVA DLKLGDIVAI QDHDNSYGVG KYRKGAVSIG VVVHSACVSA DATA SEQUENCE GHGPGVVVIM TGDESKILPE EVERANISDY L 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.351 175.328 0.039 0.000 0.993 0 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 0 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 1 M N 1.868 121.470 119.600 0.004 0.000 2.247 1 M HA 0.393 4.873 4.480 0.000 0.000 0.326 1 M C 0.803 177.086 176.300 -0.029 0.000 1.134 1 M CA -0.453 54.858 55.300 0.019 0.000 1.136 1 M CB 0.961 33.652 32.600 0.151 0.000 1.454 1 M HN 0.365 nan 8.290 nan 0.000 0.467 2 R N 1.434 121.926 120.500 -0.014 0.000 2.316 2 R HA 0.185 4.526 4.340 0.000 0.000 0.314 2 R C -0.059 176.249 176.300 0.012 0.000 1.069 2 R CA 0.099 56.184 56.100 -0.025 0.000 0.959 2 R CB 0.316 30.599 30.300 -0.028 0.000 0.987 2 R HN 0.767 nan 8.270 nan 0.000 0.446 3 T N -1.007 113.551 114.554 0.007 0.000 2.926 3 T HA 0.169 4.519 4.350 0.000 0.000 0.289 3 T C 0.679 175.377 174.700 -0.004 0.000 1.054 3 T CA -1.075 61.021 62.100 -0.006 0.000 1.015 3 T CB 1.344 70.197 68.868 -0.026 0.000 1.167 3 T HN 0.575 nan 8.240 nan 0.000 0.526 4 N N 0.220 118.909 118.700 -0.019 0.000 2.375 4 N HA -0.003 4.737 4.740 0.000 0.000 0.220 4 N C 1.127 176.651 175.510 0.022 0.000 1.170 4 N CA -0.283 52.767 53.050 0.001 0.000 0.833 4 N CB -0.286 38.196 38.487 -0.008 0.000 1.069 4 N HN 0.935 nan 8.380 nan 0.000 0.479 5 K N 0.135 120.552 120.400 0.029 0.000 2.160 5 K HA -0.177 4.143 4.320 0.000 0.000 0.206 5 K C 0.361 177.076 176.600 0.192 0.000 1.047 5 K CA 1.666 58.001 56.287 0.080 0.000 0.930 5 K CB -0.061 32.489 32.500 0.084 0.000 0.720 5 K HN -0.093 nan 8.250 nan 0.000 0.450 6 D N 0.765 121.249 120.400 0.140 0.000 2.269 6 D HA -0.066 4.574 4.640 0.000 0.000 0.208 6 D C 1.422 177.790 176.300 0.112 0.000 0.963 6 D CA 0.864 54.943 54.000 0.132 0.000 0.864 6 D CB 0.051 40.903 40.800 0.086 0.000 0.936 6 D HN 0.384 nan 8.370 nan 0.000 0.505 7 R N -0.220 120.337 120.500 0.095 0.000 2.317 7 R HA 0.224 4.564 4.340 0.000 0.000 0.208 7 R C 0.497 176.855 176.300 0.097 0.000 0.914 7 R CA -0.140 56.005 56.100 0.076 0.000 1.060 7 R CB 0.421 30.750 30.300 0.047 0.000 1.015 7 R HN 0.117 nan 8.270 nan 0.000 0.498 8 L N 1.287 122.603 121.223 0.156 0.000 2.417 8 L HA 0.169 4.509 4.340 0.000 0.000 0.268 8 L C 0.146 177.158 176.870 0.237 0.000 1.158 8 L CA -0.447 54.509 54.840 0.193 0.000 0.819 8 L CB 0.958 43.156 42.059 0.230 0.000 1.112 8 L HN -0.196 nan 8.230 nan 0.000 0.458 9 V N 2.892 122.922 119.914 0.193 0.000 2.439 9 V HA 0.345 4.465 4.120 0.000 0.000 0.282 9 V C 0.167 176.380 176.094 0.198 0.000 1.039 9 V CA -0.545 61.842 62.300 0.144 0.000 0.913 9 V CB 1.390 33.267 31.823 0.090 0.000 0.983 9 V HN 0.649 nan 8.190 nan 0.000 0.460 10 R N 4.368 124.922 120.500 0.090 0.000 2.338 10 R HA 0.772 5.112 4.340 0.000 0.000 0.317 10 R C -1.159 175.153 176.300 0.020 0.000 0.968 10 R CA -0.329 55.786 56.100 0.026 0.000 0.849 10 R CB 1.077 31.232 30.300 -0.242 0.000 1.128 10 R HN 0.797 nan 8.270 nan 0.000 0.448 11 I N 2.426 123.027 120.570 0.052 0.000 2.827 11 I HA 0.243 4.413 4.170 0.000 0.000 0.298 11 I C -0.802 175.340 176.117 0.041 0.000 1.235 11 I CA -0.699 60.624 61.300 0.039 0.000 1.021 11 I CB 2.485 40.514 38.000 0.049 0.000 1.259 11 I HN 0.823 nan 8.210 nan 0.000 0.427 12 S N 5.660 121.376 115.700 0.027 0.000 2.465 12 S HA 0.438 4.908 4.470 0.000 0.000 0.280 12 S C -0.623 173.997 174.600 0.034 0.000 1.232 12 S CA -0.555 57.662 58.200 0.027 0.000 1.066 12 S CB 0.738 63.949 63.200 0.017 0.000 0.929 12 S HN 0.340 nan 8.310 nan 0.000 0.494 13 V N 4.895 124.834 119.914 0.041 0.000 2.384 13 V HA 0.489 4.609 4.120 0.000 0.000 0.287 13 V C 0.212 176.329 176.094 0.037 0.000 1.020 13 V CA -0.710 61.615 62.300 0.041 0.000 0.850 13 V CB 1.448 33.302 31.823 0.051 0.000 0.987 13 V HN 0.939 nan 8.190 nan 0.000 0.436 14 V N 2.868 122.800 119.914 0.030 0.000 2.732 14 V HA 1.120 5.240 4.120 0.000 0.000 0.310 14 V C 0.323 176.433 176.094 0.026 0.000 1.053 14 V CA 0.083 62.399 62.300 0.026 0.000 0.957 14 V CB 1.351 33.185 31.823 0.019 0.000 1.018 14 V HN 0.954 nan 8.190 nan 0.000 0.452 15 G N 2.310 111.123 108.800 0.023 0.000 2.731 15 G HA2 0.745 4.705 3.960 0.000 0.000 0.309 15 G HA3 0.745 4.705 3.960 0.000 0.000 0.309 15 G C -1.338 173.566 174.900 0.007 0.000 1.273 15 G CA -0.198 44.912 45.100 0.017 0.000 0.798 15 G HN 1.205 nan 8.290 nan 0.000 0.509 16 E N -1.139 119.057 120.200 -0.007 0.000 2.413 16 E HA 0.538 4.888 4.350 0.000 0.000 0.277 16 E C -1.016 175.560 176.600 -0.041 0.000 0.958 16 E CA -0.998 55.391 56.400 -0.019 0.000 0.779 16 E CB 2.133 31.821 29.700 -0.020 0.000 1.278 16 E HN 0.418 nan 8.360 nan 0.000 0.456 17 I N 1.673 122.214 120.570 -0.047 0.000 2.668 17 I HA 0.142 4.312 4.170 0.000 0.000 0.285 17 I C 0.459 176.516 176.117 -0.101 0.000 1.168 17 I CA 0.020 61.276 61.300 -0.073 0.000 1.424 17 I CB 0.572 38.530 38.000 -0.070 0.000 1.377 17 I HN 0.627 nan 8.210 nan 0.000 0.560 18 A N 9.787 132.505 122.820 -0.171 0.000 2.340 18 A HA 0.583 4.903 4.320 0.000 0.000 0.268 18 A C -2.206 175.303 177.584 -0.125 0.000 1.100 18 A CA -1.345 50.574 52.037 -0.197 0.000 0.803 18 A CB 0.036 18.740 19.000 -0.493 0.000 1.043 18 A HN 0.471 nan 8.150 nan 0.000 0.488 19 P HA 0.304 nan 4.420 nan 0.000 0.274 19 P C -0.156 177.135 177.300 -0.015 0.000 1.246 19 P CA -0.116 62.964 63.100 -0.034 0.000 0.795 19 P CB 0.642 32.334 31.700 -0.012 0.000 1.006 20 A N 2.207 125.022 122.820 -0.008 0.000 2.546 20 A HA 0.101 4.421 4.320 0.000 0.000 0.243 20 A C 0.305 177.900 177.584 0.017 0.000 1.063 20 A CA 0.535 52.576 52.037 0.007 0.000 0.757 20 A CB -0.629 18.373 19.000 0.003 0.000 0.991 20 A HN 0.428 nan 8.150 nan 0.000 0.503 21 K N 1.713 122.130 120.400 0.028 0.000 2.316 21 K HA 0.735 5.055 4.320 0.000 0.000 0.251 21 K C -1.121 175.472 176.600 -0.012 0.000 0.934 21 K CA -0.268 56.027 56.287 0.013 0.000 0.802 21 K CB 2.151 34.666 32.500 0.026 0.000 1.171 21 K HN 0.774 nan 8.250 nan 0.000 0.426 22 M N 2.203 121.788 119.600 -0.024 0.000 2.274 22 M HA 0.288 4.768 4.480 0.000 0.000 0.272 22 M C 0.187 176.466 176.300 -0.035 0.000 1.053 22 M CA -0.443 54.837 55.300 -0.034 0.000 0.978 22 M CB 2.302 34.884 32.600 -0.031 0.000 1.836 22 M HN 0.475 nan 8.290 nan 0.000 0.484 23 R N 0.394 120.870 120.500 -0.040 0.000 2.275 23 R HA 0.179 4.519 4.340 0.000 0.000 0.199 23 R C 0.429 176.717 176.300 -0.020 0.000 0.989 23 R CA 0.330 56.411 56.100 -0.031 0.000 1.016 23 R CB 0.600 30.878 30.300 -0.037 0.000 0.918 23 R HN 0.618 nan 8.270 nan 0.000 0.473 24 S N -0.910 114.777 115.700 -0.021 0.000 2.550 24 S HA 0.279 4.749 4.470 0.000 0.000 0.270 24 S C -2.247 172.314 174.600 -0.065 0.000 1.145 24 S CA -1.419 56.769 58.200 -0.020 0.000 0.852 24 S CB 1.936 65.159 63.200 0.038 0.000 1.119 24 S HN -0.161 nan 8.310 nan 0.000 0.465 25 P HA 0.016 nan 4.420 nan 0.000 0.220 25 P C -0.317 176.837 177.300 -0.243 0.000 1.148 25 P CA 1.028 63.967 63.100 -0.268 0.000 0.803 25 P CB -0.172 31.249 31.700 -0.464 0.000 0.782 26 Y N 0.020 120.323 120.300 0.005 0.000 2.323 26 Y HA 0.340 4.890 4.550 0.000 0.000 0.331 26 Y C 0.980 176.884 175.900 0.006 0.000 1.092 26 Y CA -0.852 57.253 58.100 0.009 0.000 1.150 26 Y CB 1.031 39.497 38.460 0.010 0.000 1.200 26 Y HN -0.238 nan 8.280 nan 0.000 0.472 27 S N 2.085 117.900 115.700 0.191 0.000 2.462 27 S HA 0.499 4.969 4.470 0.000 0.000 0.294 27 S C -0.620 174.042 174.600 0.103 0.000 1.144 27 S CA -0.839 57.430 58.200 0.115 0.000 1.088 27 S CB 1.015 64.271 63.200 0.092 0.000 1.009 27 S HN 0.345 nan 8.310 nan 0.000 0.484 28 V N 4.074 124.030 119.914 0.071 0.000 2.406 28 V HA 0.325 4.445 4.120 0.000 0.000 0.272 28 V C 1.041 177.167 176.094 0.053 0.000 1.043 28 V CA -0.670 61.658 62.300 0.047 0.000 0.915 28 V CB 0.842 32.688 31.823 0.038 0.000 0.988 28 V HN 1.042 nan 8.190 nan 0.000 0.466 29 T N 1.322 115.903 114.554 0.044 0.000 2.788 29 T HA 0.102 4.452 4.350 0.000 0.000 0.280 29 T C 1.279 176.010 174.700 0.052 0.000 0.984 29 T CA 0.093 62.224 62.100 0.052 0.000 0.972 29 T CB 0.968 69.863 68.868 0.045 0.000 1.039 29 T HN 0.578 nan 8.240 nan 0.000 0.530 30 T N 0.708 115.297 114.554 0.059 0.000 2.962 30 T HA -0.029 4.321 4.350 0.000 0.000 0.270 30 T C 1.354 176.078 174.700 0.040 0.000 1.088 30 T CA 1.333 63.467 62.100 0.056 0.000 1.127 30 T CB -0.303 68.602 68.868 0.061 0.000 0.883 30 T HN 0.695 nan 8.240 nan 0.000 0.493 31 E N 0.340 120.559 120.200 0.033 0.000 2.502 31 E HA 0.306 4.656 4.350 0.000 0.000 0.194 31 E C 1.399 178.007 176.600 0.013 0.000 1.062 31 E CA 0.249 56.662 56.400 0.022 0.000 0.867 31 E CB -0.283 29.428 29.700 0.019 0.000 0.888 31 E HN 0.420 nan 8.360 nan 0.000 0.510 32 G N 1.284 110.092 108.800 0.014 0.000 2.198 32 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 32 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 32 G C 0.433 175.323 174.900 -0.017 0.000 1.042 32 G CA 0.639 45.740 45.100 0.001 0.000 0.791 32 G HN 0.401 nan 8.290 nan 0.000 0.502 33 T N -2.981 111.565 114.554 -0.014 0.000 2.948 33 T HA 0.843 5.194 4.350 0.000 0.000 0.285 33 T C 0.190 174.864 174.700 -0.043 0.000 1.019 33 T CA -0.268 61.812 62.100 -0.033 0.000 1.013 33 T CB 2.589 71.448 68.868 -0.015 0.000 1.117 33 T HN 1.624 nan 8.240 nan 0.000 0.533 34 V N -0.845 119.017 119.914 -0.086 0.000 2.628 34 V HA 0.847 4.967 4.120 0.000 0.000 0.306 34 V C -0.631 175.482 176.094 0.031 0.000 1.045 34 V CA -1.252 60.995 62.300 -0.088 0.000 0.905 34 V CB 1.325 32.896 31.823 -0.420 0.000 0.997 34 V HN 1.039 nan 8.190 nan 0.000 0.436 35 R N 2.326 122.908 120.500 0.136 0.000 2.744 35 R HA 0.787 5.127 4.340 0.000 0.000 0.279 35 R C -1.604 174.831 176.300 0.224 0.000 0.977 35 R CA -0.887 55.310 56.100 0.161 0.000 0.906 35 R CB 2.739 33.103 30.300 0.107 0.000 1.197 35 R HN 0.646 nan 8.270 nan 0.000 0.463 36 V N 4.923 124.941 119.914 0.174 0.000 2.294 36 V HA 0.413 4.533 4.120 0.000 0.000 0.272 36 V C 0.033 176.166 176.094 0.066 0.000 1.027 36 V CA -0.370 61.984 62.300 0.091 0.000 0.823 36 V CB 0.299 32.139 31.823 0.028 0.000 1.030 36 V HN 0.583 nan 8.190 nan 0.000 0.457 37 I N 2.651 123.258 120.570 0.062 0.000 2.969 37 I HA 0.762 4.932 4.170 0.000 0.000 0.307 37 I C -2.862 173.282 176.117 0.045 0.000 1.149 37 I CA -2.788 58.549 61.300 0.061 0.000 1.008 37 I CB 2.450 40.499 38.000 0.081 0.000 1.232 37 I HN 0.257 nan 8.210 nan 0.000 0.435 38 P HA 0.298 nan 4.420 nan 0.000 0.269 38 P C -0.254 177.065 177.300 0.032 0.000 1.215 38 P CA -0.191 62.927 63.100 0.029 0.000 0.780 38 P CB 1.259 32.975 31.700 0.027 0.000 0.898 39 V N 0.573 120.499 119.914 0.020 0.000 6.972 39 V HA 0.351 4.471 4.120 0.000 0.000 0.271 39 V C 0.403 176.511 176.094 0.023 0.000 1.690 39 V CA -0.411 61.905 62.300 0.026 0.000 0.593 39 V CB -0.487 31.338 31.823 0.004 0.000 1.625 39 V HN 0.379 nan 8.190 nan 0.000 0.356 40 L N -0.207 121.030 121.223 0.025 0.000 2.397 40 L HA 1.051 5.391 4.340 0.000 0.000 0.266 40 L C 0.423 177.353 176.870 0.101 0.000 1.040 40 L CA 0.291 55.171 54.840 0.068 0.000 0.800 40 L CB 0.083 42.189 42.059 0.079 0.000 1.324 40 L HN 1.140 nan 8.230 nan 0.000 0.469 41 G N -1.951 106.961 108.800 0.187 0.000 2.725 41 G HA2 0.418 4.378 3.960 0.000 0.000 0.220 41 G HA3 0.418 4.378 3.960 0.000 0.000 0.220 41 G C 0.216 175.105 174.900 -0.018 0.000 1.357 41 G CA -0.289 44.882 45.100 0.118 0.000 0.866 41 G HN 2.647 nan 8.290 nan 0.000 0.548 42 G N -1.824 106.927 108.800 -0.082 0.000 2.796 42 G HA2 0.195 4.155 3.960 0.000 0.000 0.226 42 G HA3 0.195 4.155 3.960 0.000 0.000 0.226 42 G C -0.112 174.697 174.900 -0.153 0.000 1.381 42 G CA 0.134 45.172 45.100 -0.103 0.000 0.867 42 G HN 1.768 nan 8.290 nan 0.000 0.552 43 I N 1.268 121.698 120.570 -0.234 0.000 2.291 43 I HA 0.333 4.503 4.170 0.000 0.000 0.290 43 I C 0.655 176.432 176.117 -0.567 0.000 1.050 43 I CA -0.258 60.799 61.300 -0.406 0.000 1.245 43 I CB 1.328 39.000 38.000 -0.547 0.000 1.405 43 I HN 0.429 nan 8.210 nan 0.000 0.478 44 T N 5.949 120.279 114.554 -0.373 0.000 2.728 44 T HA 0.184 4.534 4.350 0.000 0.000 0.296 44 T C 0.726 175.256 174.700 -0.284 0.000 0.940 44 T CA -0.083 61.849 62.100 -0.280 0.000 1.013 44 T CB 0.390 69.147 68.868 -0.185 0.000 0.912 44 T HN 0.324 nan 8.240 nan 0.000 0.484 45 Y N 2.127 122.392 120.300 -0.058 0.000 2.457 45 Y HA 0.036 4.586 4.550 0.000 0.000 0.292 45 Y C 2.059 177.937 175.900 -0.038 0.000 1.125 45 Y CA 0.281 58.359 58.100 -0.037 0.000 1.254 45 Y CB 0.164 38.609 38.460 -0.024 0.000 1.012 45 Y HN 0.616 nan 8.280 nan 0.000 0.555 46 N N -1.367 117.358 118.700 0.042 0.000 2.240 46 N HA 0.131 4.871 4.740 0.000 0.000 0.240 46 N C -1.102 174.323 175.510 -0.142 0.000 1.277 46 N CA 0.193 53.254 53.050 0.019 0.000 0.873 46 N CB 0.095 38.627 38.487 0.075 0.000 1.222 46 N HN -0.041 nan 8.380 nan 0.000 0.507 47 V N 1.545 121.307 119.914 -0.255 0.000 2.483 47 V HA 0.485 4.605 4.120 0.000 0.000 0.297 47 V C -0.410 175.605 176.094 -0.132 0.000 1.027 47 V CA -0.714 61.354 62.300 -0.386 0.000 0.855 47 V CB 1.799 33.190 31.823 -0.720 0.000 0.995 47 V HN 0.365 nan 8.190 nan 0.000 0.424 48 K N 2.741 123.137 120.400 -0.007 0.000 2.466 48 K HA 0.767 5.087 4.320 0.000 0.000 0.260 48 K C -0.922 175.720 176.600 0.071 0.000 1.011 48 K CA -0.950 55.379 56.287 0.070 0.000 0.871 48 K CB 2.296 34.885 32.500 0.148 0.000 1.404 48 K HN 0.277 nan 8.250 nan 0.000 0.450 49 V N 1.298 121.253 119.914 0.068 0.000 2.644 49 V HA 0.234 4.354 4.120 0.000 0.000 0.305 49 V C 1.039 177.129 176.094 -0.007 0.000 1.053 49 V CA 2.602 64.908 62.300 0.010 0.000 1.186 49 V CB -0.190 31.610 31.823 -0.039 0.000 0.895 49 V HN 1.125 nan 8.190 nan 0.000 0.490 50 G N 4.439 113.242 108.800 0.005 0.000 2.259 50 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 50 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 50 G C -0.010 174.924 174.900 0.057 0.000 1.001 50 G CA 0.102 45.204 45.100 0.004 0.000 0.627 50 G HN 0.729 nan 8.290 nan 0.000 0.501 51 D N 0.876 121.343 120.400 0.112 0.000 2.360 51 D HA 0.487 5.127 4.640 0.000 0.000 0.242 51 D C 0.802 177.224 176.300 0.202 0.000 1.184 51 D CA 0.520 54.641 54.000 0.202 0.000 0.930 51 D CB 1.242 42.252 40.800 0.350 0.000 1.161 51 D HN 0.191 nan 8.370 nan 0.000 0.447 52 S N -0.346 115.480 115.700 0.211 0.000 2.560 52 S HA 0.190 4.660 4.470 0.000 0.000 0.284 52 S C 1.000 175.771 174.600 0.285 0.000 1.327 52 S CA -0.164 58.145 58.200 0.180 0.000 1.055 52 S CB 0.685 63.928 63.200 0.072 0.000 0.868 52 S HN 0.430 nan 8.310 nan 0.000 0.506 53 A N 4.332 127.254 122.820 0.171 0.000 2.167 53 A HA 0.238 4.558 4.320 0.000 0.000 0.214 53 A C 0.037 177.546 177.584 -0.125 0.000 1.151 53 A CA 0.630 52.674 52.037 0.012 0.000 0.735 53 A CB -0.205 18.672 19.000 -0.205 0.000 0.802 53 A HN 0.802 nan 8.150 nan 0.000 0.467 54 Y N -2.607 117.740 120.300 0.078 0.000 2.587 54 Y HA 0.515 5.065 4.550 0.000 0.000 0.337 54 Y C 1.419 177.202 175.900 -0.195 0.000 1.065 54 Y CA -0.239 57.856 58.100 -0.009 0.000 1.126 54 Y CB 1.515 39.953 38.460 -0.038 0.000 1.279 54 Y HN 0.227 nan 8.280 nan 0.000 0.489 55 G N -0.552 108.256 108.800 0.014 0.000 2.179 55 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 55 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 55 G C -0.545 174.167 174.900 -0.313 0.000 0.977 55 G CA -0.305 44.685 45.100 -0.184 0.000 0.641 55 G HN 0.543 nan 8.290 nan 0.000 0.533 56 W N 0.331 121.660 121.300 0.048 0.000 2.316 56 W HA 0.656 5.316 4.660 0.000 0.000 0.321 56 W C 0.701 177.242 176.519 0.036 0.000 1.203 56 W CA -0.449 56.918 57.345 0.036 0.000 1.214 56 W CB 1.152 30.626 29.460 0.023 0.000 1.169 56 W HN 0.444 nan 8.180 nan 0.000 0.561 57 A N 3.387 126.386 122.820 0.297 0.000 2.981 57 A HA 0.596 4.916 4.320 0.000 0.000 0.280 57 A C 0.335 178.027 177.584 0.179 0.000 1.743 57 A CA 0.437 52.586 52.037 0.186 0.000 1.430 57 A CB -0.986 18.102 19.000 0.146 0.000 1.085 57 A HN 0.801 nan 8.150 nan 0.000 0.597 58 G N 0.002 108.904 108.800 0.170 0.000 2.489 58 G HA2 0.465 4.425 3.960 0.000 0.000 0.291 58 G HA3 0.465 4.425 3.960 0.000 0.000 0.291 58 G C -2.089 172.875 174.900 0.107 0.000 1.487 58 G CA -0.488 44.687 45.100 0.125 0.000 0.795 58 G HN 0.418 nan 8.290 nan 0.000 0.513 59 D N -1.667 118.785 120.400 0.087 0.000 2.787 59 D HA 0.540 5.180 4.640 0.000 0.000 0.246 59 D C 0.191 176.568 176.300 0.127 0.000 1.150 59 D CA -0.370 53.688 54.000 0.098 0.000 0.864 59 D CB 0.788 41.666 40.800 0.131 0.000 1.481 59 D HN 0.691 nan 8.370 nan 0.000 0.509 60 H N 0.697 119.728 119.070 -0.064 0.000 2.791 60 H HA -0.145 4.411 4.556 0.000 0.000 0.302 60 H C -0.398 174.835 175.328 -0.157 0.000 1.198 60 H CA 0.618 56.541 56.048 -0.209 0.000 1.145 60 H CB -1.496 28.119 29.762 -0.245 0.000 1.385 60 H HN 0.101 nan 8.280 nan 0.000 0.409 61 V N 0.690 120.603 119.914 -0.002 0.000 2.572 61 V HA 0.016 4.136 4.120 0.000 0.000 0.291 61 V C 1.028 177.105 176.094 -0.028 0.000 1.039 61 V CA 0.316 62.591 62.300 -0.041 0.000 1.055 61 V CB 1.112 32.855 31.823 -0.134 0.000 0.969 61 V HN 0.346 nan 8.190 nan 0.000 0.482 62 E N 7.043 127.238 120.200 -0.009 0.000 2.134 62 E HA 0.320 4.670 4.350 0.000 0.000 0.278 62 E C -2.405 174.181 176.600 -0.023 0.000 0.959 62 E CA -1.805 54.615 56.400 0.034 0.000 0.783 62 E CB 1.480 31.245 29.700 0.108 0.000 1.095 62 E HN 0.524 nan 8.360 nan 0.000 0.399 63 P HA 0.042 nan 4.420 nan 0.000 0.271 63 P C 0.711 178.004 177.300 -0.012 0.000 1.218 63 P CA 0.355 63.427 63.100 -0.045 0.000 0.780 63 P CB 1.078 32.773 31.700 -0.009 0.000 0.901 64 G N 1.829 110.612 108.800 -0.029 0.000 2.583 64 G HA2 -0.236 3.724 3.960 0.000 0.000 0.292 64 G HA3 -0.236 3.724 3.960 0.000 0.000 0.292 64 G C -0.700 174.177 174.900 -0.039 0.000 1.203 64 G CA 0.128 45.220 45.100 -0.014 0.000 0.987 64 G HN 0.568 nan 8.290 nan 0.000 0.554 65 V N 1.257 121.186 119.914 0.025 0.000 2.370 65 V HA 0.563 4.683 4.120 0.000 0.000 0.279 65 V C 0.434 176.535 176.094 0.011 0.000 1.029 65 V CA 0.081 62.398 62.300 0.028 0.000 0.870 65 V CB 1.353 33.287 31.823 0.185 0.000 0.984 65 V HN 0.813 nan 8.190 nan 0.000 0.451 66 S N 4.241 119.910 115.700 -0.053 0.000 2.489 66 S HA 0.534 5.004 4.470 0.000 0.000 0.277 66 S C -0.168 174.319 174.600 -0.187 0.000 1.230 66 S CA -0.459 57.674 58.200 -0.113 0.000 1.053 66 S CB 1.323 64.412 63.200 -0.185 0.000 0.955 66 S HN 0.480 nan 8.310 nan 0.000 0.488 67 V N 5.434 125.268 119.914 -0.134 0.000 2.495 67 V HA 0.561 4.681 4.120 0.000 0.000 0.298 67 V C 0.055 176.090 176.094 -0.098 0.000 1.031 67 V CA -0.718 61.524 62.300 -0.096 0.000 0.871 67 V CB 1.234 33.059 31.823 0.003 0.000 0.988 67 V HN 0.970 nan 8.190 nan 0.000 0.432 68 M N 3.424 122.970 119.600 -0.090 0.000 2.761 68 M HA 0.985 5.465 4.480 0.000 0.000 0.305 68 M C -0.168 176.147 176.300 0.025 0.000 1.235 68 M CA -0.715 54.596 55.300 0.018 0.000 0.850 68 M CB 2.023 34.639 32.600 0.026 0.000 1.744 68 M HN 0.540 nan 8.290 nan 0.000 0.480 69 A N 0.931 123.779 122.820 0.046 0.000 2.366 69 A HA 0.390 4.710 4.320 0.000 0.000 0.249 69 A C 0.775 178.371 177.584 0.019 0.000 1.084 69 A CA -0.530 51.526 52.037 0.031 0.000 0.794 69 A CB 0.279 19.298 19.000 0.033 0.000 1.034 69 A HN 1.009 nan 8.150 nan 0.000 0.491 70 R N 0.054 120.562 120.500 0.014 0.000 2.152 70 R HA -0.066 4.274 4.340 0.000 0.000 0.232 70 R C 0.446 176.751 176.300 0.009 0.000 1.117 70 R CA 1.685 57.790 56.100 0.008 0.000 0.981 70 R CB -0.231 30.073 30.300 0.007 0.000 0.870 70 R HN 0.838 nan 8.270 nan 0.000 0.451 71 R N -1.742 118.765 120.500 0.012 0.000 2.728 71 R HA 0.217 4.557 4.340 0.000 0.000 0.274 71 R C -0.305 176.003 176.300 0.012 0.000 1.032 71 R CA -0.904 55.202 56.100 0.010 0.000 0.866 71 R CB 0.691 30.996 30.300 0.007 0.000 1.263 71 R HN -0.305 nan 8.270 nan 0.000 0.475 72 K N 0.648 121.054 120.400 0.009 0.000 2.103 72 K HA -0.180 4.140 4.320 0.000 0.000 0.207 72 K C 0.736 177.342 176.600 0.010 0.000 1.048 72 K CA 2.391 58.684 56.287 0.009 0.000 0.930 72 K CB 0.026 32.529 32.500 0.005 0.000 0.716 72 K HN 0.593 nan 8.250 nan 0.000 0.444 73 E N 0.485 120.691 120.200 0.009 0.000 2.265 73 E HA -0.150 4.200 4.350 0.000 0.000 0.196 73 E C 0.993 177.601 176.600 0.013 0.000 0.996 73 E CA 1.076 57.482 56.400 0.010 0.000 0.832 73 E CB 0.091 29.796 29.700 0.008 0.000 0.756 73 E HN 0.403 nan 8.360 nan 0.000 0.491 74 E N 0.101 120.310 120.200 0.015 0.000 2.474 74 E HA 0.011 4.361 4.350 0.000 0.000 0.195 74 E C 1.114 177.729 176.600 0.024 0.000 1.039 74 E CA -0.084 56.328 56.400 0.019 0.000 0.881 74 E CB 0.259 29.970 29.700 0.019 0.000 0.970 74 E HN 0.327 nan 8.360 nan 0.000 0.486 75 E N 0.793 121.007 120.200 0.022 0.000 2.028 75 E HA -0.159 4.191 4.350 0.000 0.000 0.191 75 E C 1.933 178.549 176.600 0.027 0.000 0.988 75 E CA 0.845 57.261 56.400 0.026 0.000 0.799 75 E CB 0.033 29.744 29.700 0.020 0.000 0.755 75 E HN 0.251 nan 8.360 nan 0.000 0.447 76 I N 1.567 122.151 120.570 0.022 0.000 2.127 76 I HA -0.220 3.950 4.170 0.000 0.000 0.241 76 I C -0.689 175.445 176.117 0.028 0.000 1.075 76 I CA 1.129 62.443 61.300 0.023 0.000 1.334 76 I CB -1.265 36.746 38.000 0.018 0.000 1.040 76 I HN 0.137 nan 8.210 nan 0.000 0.405 77 P HA -0.196 nan 4.420 nan 0.000 0.215 77 P C 1.940 179.263 177.300 0.038 0.000 1.153 77 P CA 1.377 64.496 63.100 0.032 0.000 0.853 77 P CB -0.130 31.588 31.700 0.029 0.000 0.788 78 L N -1.249 119.998 121.223 0.040 0.000 2.042 78 L HA -0.124 4.216 4.340 0.000 0.000 0.210 78 L C 2.294 179.196 176.870 0.054 0.000 1.076 78 L CA 2.195 57.063 54.840 0.047 0.000 0.749 78 L CB -1.139 40.950 42.059 0.049 0.000 0.893 78 L HN -0.163 nan 8.230 nan 0.000 0.432 79 M N -1.625 118.005 119.600 0.050 0.000 2.388 79 M HA -0.004 4.476 4.480 0.000 0.000 0.265 79 M C 2.019 178.348 176.300 0.049 0.000 1.088 79 M CA 1.276 56.609 55.300 0.055 0.000 1.134 79 M CB -1.113 31.516 32.600 0.048 0.000 1.384 79 M HN 0.276 nan 8.290 nan 0.000 0.447 80 T N 0.677 115.255 114.554 0.040 0.000 2.939 80 T HA 0.127 4.477 4.350 0.000 0.000 0.254 80 T C 1.968 176.688 174.700 0.034 0.000 1.041 80 T CA 0.748 62.868 62.100 0.033 0.000 1.142 80 T CB 0.034 68.919 68.868 0.028 0.000 0.874 80 T HN 0.261 nan 8.240 nan 0.000 0.452 81 L N 0.978 122.226 121.223 0.042 0.000 2.375 81 L HA 0.167 4.507 4.340 0.000 0.000 0.215 81 L C 0.766 177.671 176.870 0.059 0.000 1.108 81 L CA 0.139 55.008 54.840 0.049 0.000 0.830 81 L CB -0.200 41.893 42.059 0.056 0.000 0.959 81 L HN 0.061 nan 8.230 nan 0.000 0.457 82 S N -0.062 115.675 115.700 0.061 0.000 2.488 82 S HA 0.165 4.635 4.470 0.000 0.000 0.278 82 S C -0.101 174.535 174.600 0.060 0.000 1.259 82 S CA -0.476 57.766 58.200 0.070 0.000 1.061 82 S CB 0.427 63.670 63.200 0.071 0.000 0.910 82 S HN 0.188 nan 8.310 nan 0.000 0.491 83 C N 3.606 122.945 119.300 0.064 0.000 2.454 83 C HA 0.513 4.973 4.460 0.000 0.000 0.336 83 C C 0.680 175.707 174.990 0.061 0.000 1.189 83 C CA -1.084 57.959 59.018 0.041 0.000 1.877 83 C CB 0.316 28.056 27.740 0.000 0.000 2.348 83 C HN 0.776 nan 8.230 nan 0.000 0.508 84 I N 2.546 123.146 120.570 0.049 0.000 2.668 84 I HA 0.336 4.506 4.170 0.000 0.000 0.285 84 I C 1.393 177.547 176.117 0.062 0.000 1.168 84 I CA 1.950 63.285 61.300 0.059 0.000 1.424 84 I CB 0.177 38.205 38.000 0.047 0.000 1.377 84 I HN 1.096 nan 8.210 nan 0.000 0.560 85 G N 4.245 113.099 108.800 0.090 0.000 2.234 85 G HA2 -0.270 3.690 3.960 0.000 0.000 0.235 85 G HA3 -0.270 3.690 3.960 0.000 0.000 0.235 85 G C 0.271 175.305 174.900 0.223 0.000 0.997 85 G CA -0.215 44.939 45.100 0.090 0.000 0.623 85 G HN 0.662 nan 8.290 nan 0.000 0.514 86 N N 1.108 119.936 118.700 0.213 0.000 2.374 86 N HA 0.349 5.089 4.740 0.000 0.000 0.241 86 N C 0.181 175.863 175.510 0.286 0.000 1.262 86 N CA 0.373 53.577 53.050 0.256 0.000 0.880 86 N CB 0.468 39.072 38.487 0.196 0.000 1.105 86 N HN 0.541 nan 8.380 nan 0.000 0.438 87 E N 0.988 121.331 120.200 0.239 0.000 2.331 87 E HA 0.276 4.626 4.350 0.000 0.000 0.272 87 E C -1.352 175.261 176.600 0.021 0.000 1.036 87 E CA -0.553 55.911 56.400 0.108 0.000 0.864 87 E CB 0.760 30.520 29.700 0.101 0.000 1.035 87 E HN 0.147 nan 8.360 nan 0.000 0.408 88 V N 5.492 125.358 119.914 -0.080 0.000 2.623 88 V HA 0.382 4.502 4.120 0.000 0.000 0.304 88 V C -0.691 175.414 176.094 0.018 0.000 1.054 88 V CA -0.727 61.552 62.300 -0.035 0.000 0.882 88 V CB 1.500 33.260 31.823 -0.106 0.000 1.002 88 V HN 0.565 nan 8.190 nan 0.000 0.424 89 I N 4.136 124.746 120.570 0.065 0.000 2.433 89 I HA 0.463 4.633 4.170 0.000 0.000 0.292 89 I C -0.077 176.091 176.117 0.085 0.000 1.001 89 I CA -0.743 60.603 61.300 0.076 0.000 1.119 89 I CB 2.076 40.092 38.000 0.026 0.000 1.289 89 I HN 0.304 nan 8.210 nan 0.000 0.438 90 V N 6.724 126.675 119.914 0.062 0.000 2.470 90 V HA 0.117 4.238 4.120 0.000 0.000 0.276 90 V C 0.937 177.015 176.094 -0.026 0.000 1.040 90 V CA 0.055 62.342 62.300 -0.022 0.000 1.008 90 V CB 0.919 32.647 31.823 -0.157 0.000 0.990 90 V HN 0.690 nan 8.190 nan 0.000 0.477 91 M N 3.566 123.153 119.600 -0.020 0.000 2.313 91 M HA 0.228 4.708 4.480 0.000 0.000 0.273 91 M C 0.484 176.768 176.300 -0.027 0.000 1.049 91 M CA 0.266 55.556 55.300 -0.018 0.000 1.004 91 M CB 0.117 32.714 32.600 -0.006 0.000 1.461 91 M HN 0.844 nan 8.290 nan 0.000 0.514 92 S N -1.680 113.997 115.700 -0.039 0.000 2.656 92 S HA 0.845 5.315 4.470 0.000 0.000 0.273 92 S C 0.165 174.732 174.600 -0.054 0.000 1.168 92 S CA -0.039 58.138 58.200 -0.039 0.000 0.817 92 S CB 1.623 64.805 63.200 -0.031 0.000 1.146 92 S HN 0.570 nan 8.310 nan 0.000 0.475 93 G N 1.118 109.890 108.800 -0.047 0.000 2.698 93 G HA2 -0.170 3.790 3.960 0.000 0.000 0.233 93 G HA3 -0.170 3.790 3.960 0.000 0.000 0.233 93 G C -0.151 174.714 174.900 -0.058 0.000 1.352 93 G CA 0.432 45.501 45.100 -0.052 0.000 0.879 93 G HN 0.807 nan 8.290 nan 0.000 0.567 94 D N 0.378 120.741 120.400 -0.062 0.000 2.317 94 D HA 0.206 4.846 4.640 0.000 0.000 0.211 94 D C 2.178 178.434 176.300 -0.074 0.000 0.966 94 D CA 1.407 55.372 54.000 -0.058 0.000 0.876 94 D CB -0.130 40.640 40.800 -0.050 0.000 0.927 94 D HN 0.892 nan 8.370 nan 0.000 0.519 95 A N 0.533 123.289 122.820 -0.106 0.000 2.507 95 A HA 0.068 4.388 4.320 0.000 0.000 0.270 95 A C 0.849 178.357 177.584 -0.127 0.000 1.318 95 A CA -0.395 51.561 52.037 -0.135 0.000 0.924 95 A CB -0.216 18.655 19.000 -0.215 0.000 1.061 95 A HN -0.052 nan 8.150 nan 0.000 0.516 96 K N 0.181 120.527 120.400 -0.090 0.000 2.511 96 K HA 0.268 4.588 4.320 0.000 0.000 0.280 96 K C 1.258 177.826 176.600 -0.054 0.000 1.008 96 K CA 1.269 57.515 56.287 -0.069 0.000 1.050 96 K CB -0.064 32.407 32.500 -0.049 0.000 0.889 96 K HN 0.781 nan 8.250 nan 0.000 0.484 97 G N 2.084 110.859 108.800 -0.042 0.000 2.258 97 G HA2 -0.254 3.706 3.960 0.000 0.000 0.233 97 G HA3 -0.254 3.706 3.960 0.000 0.000 0.233 97 G C -0.025 174.862 174.900 -0.022 0.000 1.006 97 G CA 0.146 45.230 45.100 -0.027 0.000 0.620 97 G HN 0.657 nan 8.290 nan 0.000 0.511 98 S N 1.127 116.801 115.700 -0.044 0.000 2.568 98 S HA 0.545 5.015 4.470 0.000 0.000 0.282 98 S C 0.620 175.265 174.600 0.076 0.000 1.338 98 S CA 0.154 58.343 58.200 -0.020 0.000 1.045 98 S CB 0.809 63.939 63.200 -0.117 0.000 0.873 98 S HN 0.576 nan 8.310 nan 0.000 0.516 99 R N 0.487 121.041 120.500 0.091 0.000 2.711 99 R HA 0.726 5.066 4.340 0.000 0.000 0.284 99 R C 0.330 176.581 176.300 -0.082 0.000 0.968 99 R CA -0.667 55.442 56.100 0.015 0.000 0.924 99 R CB 2.015 32.246 30.300 -0.115 0.000 1.162 99 R HN 0.727 nan 8.270 nan 0.000 0.465 100 G N 0.958 109.504 108.800 -0.423 0.000 2.911 100 G HA2 0.672 4.632 3.960 0.000 0.000 0.299 100 G HA3 0.672 4.632 3.960 0.000 0.000 0.299 100 G C -1.722 172.583 174.900 -0.992 0.000 1.283 100 G CA -0.417 44.139 45.100 -0.907 0.000 0.805 100 G HN 0.270 nan 8.290 nan 0.000 0.548 101 F N -0.335 119.461 119.950 -0.256 0.000 2.569 101 F HA 0.497 5.024 4.527 0.000 0.000 0.312 101 F C 0.237 175.977 175.800 -0.100 0.000 1.109 101 F CA -0.910 57.030 58.000 -0.099 0.000 0.919 101 F CB 2.268 41.259 39.000 -0.014 0.000 1.211 101 F HN 0.229 nan 8.300 nan 0.000 0.446 102 V N 2.137 122.151 119.914 0.167 0.000 2.529 102 V HA 0.129 4.249 4.120 0.000 0.000 0.292 102 V C 0.934 177.095 176.094 0.111 0.000 1.028 102 V CA 0.752 63.112 62.300 0.099 0.000 1.074 102 V CB 0.868 32.749 31.823 0.097 0.000 0.958 102 V HN 1.012 nan 8.190 nan 0.000 0.481 103 T N 0.640 115.245 114.554 0.085 0.000 3.001 103 T HA 0.528 4.878 4.350 0.000 0.000 0.251 103 T C 0.635 175.372 174.700 0.061 0.000 1.040 103 T CA 0.410 62.552 62.100 0.069 0.000 0.985 103 T CB 0.557 69.465 68.868 0.066 0.000 1.011 103 T HN 1.210 nan 8.240 nan 0.000 0.509 104 G N 0.855 109.700 108.800 0.074 0.000 2.315 104 G HA2 0.484 4.444 3.960 0.000 0.000 0.294 104 G HA3 0.484 4.444 3.960 0.000 0.000 0.294 104 G C -2.326 172.641 174.900 0.112 0.000 1.300 104 G CA -0.742 44.407 45.100 0.083 0.000 0.843 104 G HN 0.559 nan 8.290 nan 0.000 0.527 105 K N -0.851 119.632 120.400 0.139 0.000 2.556 105 K HA 0.660 4.980 4.320 0.000 0.000 0.274 105 K C -1.900 174.857 176.600 0.260 0.000 0.966 105 K CA -1.068 55.327 56.287 0.180 0.000 0.865 105 K CB 2.419 35.001 32.500 0.136 0.000 1.444 105 K HN 0.780 nan 8.250 nan 0.000 0.433 106 H N 0.360 119.510 119.070 0.134 0.000 3.013 106 H HA 0.320 4.876 4.556 0.000 0.000 0.326 106 H C -0.608 174.761 175.328 0.067 0.000 0.973 106 H CA -0.747 55.383 56.048 0.138 0.000 1.369 106 H CB 1.632 31.472 29.762 0.130 0.000 1.598 106 H HN 0.918 nan 8.280 nan 0.000 0.518 107 G N 1.844 110.741 108.800 0.162 0.000 2.599 107 G HA2 0.418 4.378 3.960 0.000 0.000 0.264 107 G HA3 0.418 4.378 3.960 0.000 0.000 0.264 107 G C 0.759 175.545 174.900 -0.190 0.000 1.200 107 G CA 0.393 45.491 45.100 -0.002 0.000 0.896 107 G HN 1.046 nan 8.290 nan 0.000 0.536 108 G N -0.957 107.760 108.800 -0.138 0.000 4.933 108 G HA2 -0.251 3.709 3.960 0.000 0.000 0.285 108 G HA3 -0.251 3.709 3.960 0.000 0.000 0.285 108 G C 1.618 176.381 174.900 -0.228 0.000 1.596 108 G CA 1.575 46.574 45.100 -0.168 0.000 1.081 108 G HN 1.941 nan 8.290 nan 0.000 0.710 109 V N -1.035 118.642 119.914 -0.395 0.000 2.913 109 V HA 0.153 4.273 4.120 0.000 0.000 0.260 109 V C 1.034 176.921 176.094 -0.346 0.000 1.098 109 V CA 1.785 63.830 62.300 -0.425 0.000 1.121 109 V CB -1.041 30.355 31.823 -0.712 0.000 0.714 109 V HN 1.320 nan 8.190 nan 0.000 0.487 110 N N 1.050 119.579 118.700 -0.285 0.000 2.663 110 N HA -0.184 4.556 4.740 0.000 0.000 0.263 110 N C -0.342 175.225 175.510 0.095 0.000 1.109 110 N CA 1.096 54.103 53.050 -0.072 0.000 0.701 110 N CB -1.997 36.479 38.487 -0.018 0.000 0.879 110 N HN 0.907 nan 8.380 nan 0.000 0.550 111 H N -1.309 117.762 119.070 0.003 0.000 2.524 111 H HA 0.583 5.139 4.556 0.000 0.000 0.353 111 H C -0.023 175.351 175.328 0.076 0.000 1.136 111 H CA -1.124 54.948 56.048 0.039 0.000 1.193 111 H CB 1.662 31.456 29.762 0.052 0.000 1.558 111 H HN -0.061 nan 8.280 nan 0.000 0.515 112 V N 4.592 124.614 119.914 0.180 0.000 2.532 112 V HA 0.230 4.350 4.120 0.000 0.000 0.295 112 V C -0.047 176.112 176.094 0.108 0.000 1.041 112 V CA -0.659 61.720 62.300 0.130 0.000 0.926 112 V CB 1.487 33.364 31.823 0.091 0.000 0.992 112 V HN 0.469 nan 8.190 nan 0.000 0.457 113 L N 4.759 126.045 121.223 0.104 0.000 2.329 113 L HA 0.764 5.104 4.340 0.000 0.000 0.279 113 L C -0.826 176.071 176.870 0.045 0.000 1.014 113 L CA -0.735 54.154 54.840 0.081 0.000 0.814 113 L CB 1.837 43.958 42.059 0.103 0.000 1.257 113 L HN 0.327 nan 8.230 nan 0.000 0.424 114 V N 0.742 120.662 119.914 0.009 0.000 2.709 114 V HA 0.302 4.422 4.120 0.000 0.000 0.308 114 V C -1.005 175.013 176.094 -0.125 0.000 1.062 114 V CA -0.713 61.526 62.300 -0.102 0.000 0.901 114 V CB 2.035 33.722 31.823 -0.226 0.000 1.003 114 V HN 0.720 nan 8.190 nan 0.000 0.425 115 H N 3.616 122.540 119.070 -0.243 0.000 2.519 115 H HA 0.705 5.261 4.556 0.000 0.000 0.316 115 H C -1.392 173.709 175.328 -0.378 0.000 1.065 115 H CA -0.289 55.668 56.048 -0.152 0.000 1.264 115 H CB 0.794 30.561 29.762 0.009 0.000 1.413 115 H HN 0.431 nan 8.280 nan 0.000 0.465 116 F N 1.700 121.346 119.950 -0.506 0.000 2.557 116 F HA 0.288 4.815 4.527 0.000 0.000 0.336 116 F C 0.450 175.885 175.800 -0.609 0.000 1.058 116 F CA -1.114 56.638 58.000 -0.413 0.000 0.988 116 F CB 1.027 39.886 39.000 -0.235 0.000 1.275 116 F HN 0.464 nan 8.300 nan 0.000 0.488 117 E N 0.944 121.126 120.200 -0.030 0.000 2.413 117 E HA -0.054 4.296 4.350 0.000 0.000 0.263 117 E C 1.040 177.641 176.600 0.002 0.000 1.015 117 E CA 0.177 56.580 56.400 0.005 0.000 0.916 117 E CB 0.771 30.518 29.700 0.079 0.000 0.947 117 E HN 0.676 nan 8.360 nan 0.000 0.440 118 E N 2.881 123.098 120.200 0.028 0.000 2.136 118 E HA -0.294 4.056 4.350 0.000 0.000 0.202 118 E C 0.949 177.571 176.600 0.037 0.000 1.019 118 E CA 2.357 58.783 56.400 0.044 0.000 0.819 118 E CB 0.133 29.874 29.700 0.069 0.000 0.739 118 E HN 0.457 nan 8.360 nan 0.000 0.458 119 E N -0.359 119.858 120.200 0.028 0.000 2.153 119 E HA -0.115 4.235 4.350 0.000 0.000 0.194 119 E C 2.123 178.718 176.600 -0.008 0.000 0.988 119 E CA 1.172 57.580 56.400 0.014 0.000 0.811 119 E CB -0.164 29.544 29.700 0.013 0.000 0.746 119 E HN 0.195 nan 8.360 nan 0.000 0.466 120 V N 1.004 120.902 119.914 -0.027 0.000 2.427 120 V HA -0.218 3.902 4.120 0.000 0.000 0.248 120 V C 2.152 178.183 176.094 -0.104 0.000 1.051 120 V CA 1.312 63.553 62.300 -0.099 0.000 1.048 120 V CB -0.513 31.212 31.823 -0.164 0.000 0.666 120 V HN 0.277 nan 8.190 nan 0.000 0.456 121 L N 0.684 121.885 121.223 -0.038 0.000 2.043 121 L HA -0.151 4.189 4.340 0.000 0.000 0.212 121 L C 2.640 179.579 176.870 0.116 0.000 1.075 121 L CA 1.899 56.746 54.840 0.012 0.000 0.752 121 L CB -1.296 40.813 42.059 0.084 0.000 0.891 121 L HN 0.491 nan 8.230 nan 0.000 0.432 122 G N 0.083 108.943 108.800 0.100 0.000 2.470 122 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 122 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 122 G C 1.609 176.527 174.900 0.029 0.000 1.121 122 G CA 0.447 45.592 45.100 0.075 0.000 0.766 122 G HN 0.399 nan 8.290 nan 0.000 0.553 123 K N -0.527 119.865 120.400 -0.014 0.000 2.367 123 K HA 0.295 4.615 4.320 0.000 0.000 0.194 123 K C 0.467 177.029 176.600 -0.063 0.000 1.027 123 K CA -0.317 55.945 56.287 -0.042 0.000 1.075 123 K CB 0.359 32.819 32.500 -0.066 0.000 0.845 123 K HN 0.227 nan 8.250 nan 0.000 0.529 124 L N 1.313 122.490 121.223 -0.076 0.000 2.436 124 L HA 0.268 4.608 4.340 0.000 0.000 0.265 124 L C -0.202 176.636 176.870 -0.053 0.000 1.168 124 L CA -0.550 54.221 54.840 -0.115 0.000 0.815 124 L CB 0.585 42.533 42.059 -0.186 0.000 1.109 124 L HN 0.043 nan 8.230 nan 0.000 0.462 125 M N 1.573 121.135 119.600 -0.064 0.000 2.446 125 M HA 0.404 4.884 4.480 0.000 0.000 0.294 125 M C -0.987 175.285 176.300 -0.047 0.000 1.158 125 M CA -0.511 54.768 55.300 -0.036 0.000 0.899 125 M CB 1.850 34.433 32.600 -0.029 0.000 1.687 125 M HN 0.124 nan 8.290 nan 0.000 0.455 126 V N 5.128 125.020 119.914 -0.037 0.000 2.752 126 V HA 0.319 4.439 4.120 0.000 0.000 0.306 126 V C 1.373 177.444 176.094 -0.038 0.000 1.099 126 V CA 1.966 64.240 62.300 -0.043 0.000 1.240 126 V CB -0.059 31.744 31.823 -0.033 0.000 0.887 126 V HN 1.228 nan 8.190 nan 0.000 0.499 127 G N 3.449 112.224 108.800 -0.042 0.000 2.217 127 G HA2 -0.198 3.762 3.960 0.000 0.000 0.246 127 G HA3 -0.198 3.762 3.960 0.000 0.000 0.246 127 G C -0.049 174.831 174.900 -0.035 0.000 0.990 127 G CA 0.061 45.140 45.100 -0.034 0.000 0.627 127 G HN 0.709 nan 8.290 nan 0.000 0.522 128 D N 1.523 121.896 120.400 -0.045 0.000 2.449 128 D HA 0.368 5.008 4.640 0.000 0.000 0.236 128 D C 0.931 177.209 176.300 -0.037 0.000 1.149 128 D CA 0.469 54.440 54.000 -0.048 0.000 0.878 128 D CB 0.579 41.334 40.800 -0.074 0.000 1.198 128 D HN 0.430 nan 8.370 nan 0.000 0.446 129 K N 1.431 121.813 120.400 -0.029 0.000 2.185 129 K HA 0.408 4.728 4.320 0.000 0.000 0.271 129 K C -0.216 176.382 176.600 -0.004 0.000 1.013 129 K CA -0.420 55.858 56.287 -0.014 0.000 0.943 129 K CB 1.165 33.658 32.500 -0.012 0.000 0.998 129 K HN 0.288 nan 8.250 nan 0.000 0.468 130 I N 3.420 123.998 120.570 0.014 0.000 2.534 130 I HA 0.207 4.377 4.170 0.000 0.000 0.288 130 I C -1.161 174.979 176.117 0.039 0.000 1.077 130 I CA -0.819 60.506 61.300 0.041 0.000 1.051 130 I CB 1.572 39.608 38.000 0.060 0.000 1.234 130 I HN 0.459 nan 8.210 nan 0.000 0.425 131 L N 7.944 129.194 121.223 0.044 0.000 2.313 131 L HA 0.643 4.983 4.340 0.000 0.000 0.283 131 L C -0.977 175.920 176.870 0.044 0.000 1.013 131 L CA -0.008 54.854 54.840 0.036 0.000 0.816 131 L CB 1.217 43.291 42.059 0.025 0.000 1.236 131 L HN 0.402 nan 8.230 nan 0.000 0.419 132 I N 4.833 125.431 120.570 0.046 0.000 2.354 132 I HA 0.342 4.512 4.170 0.000 0.000 0.292 132 I C -0.016 176.136 176.117 0.059 0.000 0.989 132 I CA -0.502 60.830 61.300 0.054 0.000 1.188 132 I CB 1.333 39.370 38.000 0.061 0.000 1.342 132 I HN 0.507 nan 8.210 nan 0.000 0.457 133 K N 6.008 126.448 120.400 0.067 0.000 2.180 133 K HA 0.490 4.810 4.320 0.000 0.000 0.250 133 K C -0.156 176.522 176.600 0.129 0.000 1.135 133 K CA -0.331 55.997 56.287 0.068 0.000 1.037 133 K CB 0.738 33.261 32.500 0.039 0.000 1.624 133 K HN 0.695 nan 8.250 nan 0.000 0.382 134 A N 2.351 125.249 122.820 0.130 0.000 2.401 134 A HA 0.383 4.703 4.320 0.000 0.000 0.259 134 A C -1.164 176.590 177.584 0.283 0.000 1.103 134 A CA -0.039 52.101 52.037 0.171 0.000 0.789 134 A CB 0.103 19.173 19.000 0.117 0.000 1.035 134 A HN 0.753 nan 8.150 nan 0.000 0.491 135 W N 1.172 122.486 121.300 0.024 0.000 4.179 135 W HA 0.488 5.148 4.660 0.000 0.000 0.279 135 W C 0.208 176.732 176.519 0.008 0.000 1.268 135 W CA 0.056 57.411 57.345 0.017 0.000 1.284 135 W CB 0.654 30.130 29.460 0.025 0.000 1.216 135 W HN 1.582 nan 8.180 nan 0.000 0.509 136 G N 2.855 111.488 108.800 -0.279 0.000 3.382 136 G HA2 -0.103 3.857 3.960 0.000 0.000 0.214 136 G HA3 -0.103 3.857 3.960 0.000 0.000 0.214 136 G C -0.104 174.659 174.900 -0.227 0.000 1.025 136 G CA -0.612 44.255 45.100 -0.388 0.000 0.869 136 G HN 0.299 nan 8.290 nan 0.000 0.458 137 Q N 0.872 120.608 119.800 -0.106 0.000 2.313 137 Q HA 0.468 4.808 4.340 0.000 0.000 0.266 137 Q C 1.237 177.197 176.000 -0.067 0.000 0.989 137 Q CA 1.231 56.988 55.803 -0.076 0.000 0.890 137 Q CB 1.028 29.750 28.738 -0.026 0.000 1.200 137 Q HN 1.493 nan 8.270 nan 0.000 0.396 138 G N 1.500 110.253 108.800 -0.079 0.000 2.213 138 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 138 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 138 G C -0.095 174.746 174.900 -0.098 0.000 0.992 138 G CA -0.064 44.998 45.100 -0.063 0.000 0.632 138 G HN 0.485 nan 8.290 nan 0.000 0.511 139 L N 1.483 122.608 121.223 -0.165 0.000 2.559 139 L HA 0.521 4.861 4.340 0.000 0.000 0.282 139 L C 0.371 177.131 176.870 -0.183 0.000 1.232 139 L CA 0.854 55.565 54.840 -0.216 0.000 0.885 139 L CB 0.305 42.153 42.059 -0.351 0.000 1.131 139 L HN 0.269 nan 8.230 nan 0.000 0.498 140 K N 5.357 125.669 120.400 -0.146 0.000 2.427 140 K HA 0.476 4.796 4.320 0.000 0.000 0.252 140 K C -1.350 175.203 176.600 -0.079 0.000 0.931 140 K CA -0.737 55.489 56.287 -0.101 0.000 0.793 140 K CB 1.626 34.092 32.500 -0.056 0.000 1.211 140 K HN 0.510 nan 8.250 nan 0.000 0.426 141 L N 5.262 126.461 121.223 -0.040 0.000 2.283 141 L HA 0.200 4.541 4.340 0.000 0.000 0.287 141 L C 1.230 178.129 176.870 0.047 0.000 1.073 141 L CA -0.250 54.618 54.840 0.046 0.000 0.822 141 L CB 0.279 42.422 42.059 0.140 0.000 1.186 141 L HN 0.616 nan 8.230 nan 0.000 0.436 142 L N 2.072 123.307 121.223 0.020 0.000 2.291 142 L HA -0.101 4.239 4.340 0.000 0.000 0.214 142 L C 1.314 178.157 176.870 -0.045 0.000 1.120 142 L CA 0.859 55.692 54.840 -0.011 0.000 0.799 142 L CB -0.101 41.949 42.059 -0.016 0.000 0.925 142 L HN 0.706 nan 8.230 nan 0.000 0.446 143 D N -1.781 118.569 120.400 -0.084 0.000 2.350 143 D HA 0.024 4.664 4.640 0.000 0.000 0.213 143 D C 0.539 176.569 176.300 -0.450 0.000 1.031 143 D CA 0.669 54.504 54.000 -0.275 0.000 0.861 143 D CB 0.300 40.871 40.800 -0.382 0.000 0.926 143 D HN 0.382 nan 8.370 nan 0.000 0.520 144 H N 0.292 119.360 119.070 -0.003 0.000 2.379 144 H HA 0.154 4.710 4.556 0.000 0.000 0.229 144 H C -1.715 173.607 175.328 -0.010 0.000 1.423 144 H CA -1.130 54.917 56.048 -0.002 0.000 1.375 144 H CB 1.412 31.179 29.762 0.008 0.000 1.592 144 H HN 0.013 nan 8.280 nan 0.000 0.507 145 P HA -0.111 nan 4.420 nan 0.000 0.223 145 P C 0.603 177.920 177.300 0.028 0.000 1.144 145 P CA 1.006 64.123 63.100 0.027 0.000 0.783 145 P CB 0.535 32.239 31.700 0.006 0.000 0.771 146 D N -0.697 119.728 120.400 0.041 0.000 2.349 146 D HA 0.085 4.725 4.640 0.000 0.000 0.214 146 D C 0.153 176.462 176.300 0.015 0.000 1.063 146 D CA 0.172 54.187 54.000 0.025 0.000 0.847 146 D CB 0.905 41.720 40.800 0.026 0.000 0.933 146 D HN 0.067 nan 8.370 nan 0.000 0.513 147 V N 2.068 121.999 119.914 0.028 0.000 2.318 147 V HA 0.153 4.273 4.120 0.000 0.000 0.271 147 V C 0.292 176.371 176.094 -0.026 0.000 1.030 147 V CA -0.625 61.675 62.300 0.001 0.000 0.844 147 V CB 1.390 33.218 31.823 0.007 0.000 1.015 147 V HN -0.184 nan 8.190 nan 0.000 0.460 148 K N 3.818 124.182 120.400 -0.059 0.000 2.172 148 K HA 0.679 4.999 4.320 0.000 0.000 0.276 148 K C -0.429 176.107 176.600 -0.107 0.000 1.013 148 K CA -0.468 55.760 56.287 -0.098 0.000 0.913 148 K CB 1.965 34.378 32.500 -0.145 0.000 1.055 148 K HN 0.597 nan 8.250 nan 0.000 0.461 149 V N 0.644 120.468 119.914 -0.151 0.000 2.864 149 V HA 0.783 4.903 4.120 0.000 0.000 0.314 149 V C -0.536 175.437 176.094 -0.201 0.000 1.073 149 V CA -1.007 61.173 62.300 -0.201 0.000 0.956 149 V CB 1.479 33.068 31.823 -0.390 0.000 1.023 149 V HN 0.980 nan 8.190 nan 0.000 0.435 150 M N 1.297 120.791 119.600 -0.176 0.000 2.790 150 M HA 0.612 5.092 4.480 0.000 0.000 0.272 150 M C -0.445 175.794 176.300 -0.102 0.000 1.168 150 M CA -0.577 54.641 55.300 -0.138 0.000 0.829 150 M CB 1.891 34.429 32.600 -0.103 0.000 1.675 150 M HN 0.627 nan 8.290 nan 0.000 0.505 151 N N -0.310 118.343 118.700 -0.077 0.000 2.753 151 N HA -0.166 4.574 4.740 0.000 0.000 0.251 151 N C -1.041 174.448 175.510 -0.034 0.000 1.097 151 N CA 1.467 54.496 53.050 -0.035 0.000 0.786 151 N CB -1.291 37.194 38.487 -0.002 0.000 1.137 151 N HN 0.768 nan 8.380 nan 0.000 0.566 152 I N 0.528 121.045 120.570 -0.088 0.000 2.534 152 I HA 0.206 4.376 4.170 0.000 0.000 0.288 152 I C -0.422 175.604 176.117 -0.152 0.000 1.077 152 I CA -0.909 60.346 61.300 -0.074 0.000 1.051 152 I CB 1.553 39.538 38.000 -0.026 0.000 1.234 152 I HN -0.023 nan 8.210 nan 0.000 0.425 153 D N 8.888 129.233 120.400 -0.091 0.000 2.450 153 D HA 0.061 4.701 4.640 0.000 0.000 0.247 153 D C -1.819 174.334 176.300 -0.245 0.000 1.162 153 D CA -1.000 52.907 54.000 -0.154 0.000 0.879 153 D CB 1.839 42.662 40.800 0.038 0.000 1.163 153 D HN 0.315 nan 8.370 nan 0.000 0.472 154 P HA -0.110 nan 4.420 nan 0.000 0.218 154 P C 0.610 177.861 177.300 -0.083 0.000 1.148 154 P CA 0.865 63.728 63.100 -0.396 0.000 0.822 154 P CB 0.342 31.620 31.700 -0.704 0.000 0.784 155 D N -1.131 119.254 120.400 -0.025 0.000 2.162 155 D HA -0.078 4.562 4.640 0.000 0.000 0.203 155 D C 1.840 178.153 176.300 0.022 0.000 0.967 155 D CA 0.710 54.760 54.000 0.083 0.000 0.840 155 D CB -0.697 40.218 40.800 0.191 0.000 0.972 155 D HN 0.078 nan 8.370 nan 0.000 0.482 156 L N 0.130 121.357 121.223 0.006 0.000 2.093 156 L HA -0.046 4.294 4.340 0.000 0.000 0.208 156 L C 2.014 178.854 176.870 -0.050 0.000 1.085 156 L CA 1.151 55.959 54.840 -0.052 0.000 0.755 156 L CB -0.667 41.368 42.059 -0.040 0.000 0.904 156 L HN -0.109 nan 8.230 nan 0.000 0.435 157 F N 1.091 120.951 119.950 -0.149 0.000 2.091 157 F HA -0.256 4.271 4.527 0.000 0.000 0.299 157 F C 2.269 177.985 175.800 -0.140 0.000 1.103 157 F CA 2.142 60.058 58.000 -0.140 0.000 1.228 157 F CB -0.317 38.604 39.000 -0.132 0.000 0.984 157 F HN 0.250 nan 8.300 nan 0.000 0.477 158 E N -0.212 119.960 120.200 -0.048 0.000 2.401 158 E HA -0.185 4.165 4.350 0.000 0.000 0.199 158 E C 1.484 177.933 176.600 -0.250 0.000 1.023 158 E CA 0.896 57.212 56.400 -0.139 0.000 0.859 158 E CB -0.144 29.549 29.700 -0.010 0.000 0.780 158 E HN 0.496 nan 8.360 nan 0.000 0.523 159 K N 0.144 120.343 120.400 -0.335 0.000 2.374 159 K HA 0.134 4.454 4.320 0.000 0.000 0.196 159 K C 1.102 177.264 176.600 -0.730 0.000 1.023 159 K CA 0.034 56.019 56.287 -0.504 0.000 1.103 159 K CB 0.502 32.641 32.500 -0.601 0.000 0.848 159 K HN 0.124 nan 8.250 nan 0.000 0.528 160 L N 0.155 121.052 121.223 -0.544 0.000 2.592 160 L HA 0.159 4.499 4.340 0.000 0.000 0.227 160 L C 0.854 177.566 176.870 -0.263 0.000 1.127 160 L CA 0.061 54.644 54.840 -0.428 0.000 0.884 160 L CB 0.030 41.885 42.059 -0.339 0.000 1.065 160 L HN 0.355 nan 8.230 nan 0.000 0.457 161 G N 1.316 109.964 108.800 -0.252 0.000 2.176 161 G HA2 -0.285 3.675 3.960 0.000 0.000 0.252 161 G HA3 -0.285 3.675 3.960 0.000 0.000 0.252 161 G C 0.131 174.943 174.900 -0.146 0.000 1.024 161 G CA -0.130 44.879 45.100 -0.152 0.000 0.755 161 G HN 0.313 nan 8.290 nan 0.000 0.507 162 I N 0.273 120.707 120.570 -0.227 0.000 2.474 162 I HA 0.359 4.529 4.170 0.000 0.000 0.287 162 I C 0.621 176.654 176.117 -0.140 0.000 1.048 162 I CA 0.117 61.291 61.300 -0.211 0.000 1.383 162 I CB 1.122 38.892 38.000 -0.384 0.000 1.412 162 I HN 0.169 nan 8.210 nan 0.000 0.531 163 Q N 5.921 125.685 119.800 -0.059 0.000 2.305 163 Q HA 0.288 4.628 4.340 0.000 0.000 0.271 163 Q C -1.203 174.815 176.000 0.030 0.000 1.046 163 Q CA -0.835 54.953 55.803 -0.026 0.000 0.798 163 Q CB 2.622 31.333 28.738 -0.046 0.000 1.286 163 Q HN 0.585 nan 8.270 nan 0.000 0.435 164 E N 2.134 122.352 120.200 0.031 0.000 2.194 164 E HA 0.345 4.695 4.350 0.000 0.000 0.284 164 E C -0.802 175.855 176.600 0.095 0.000 1.035 164 E CA -0.558 55.890 56.400 0.079 0.000 0.836 164 E CB 1.115 30.900 29.700 0.141 0.000 1.070 164 E HN 0.253 nan 8.360 nan 0.000 0.401 165 K N 4.112 124.602 120.400 0.149 0.000 2.705 165 K HA 0.142 4.462 4.320 0.000 0.000 0.238 165 K C -0.962 175.716 176.600 0.130 0.000 0.996 165 K CA -0.600 55.740 56.287 0.088 0.000 1.007 165 K CB 0.354 32.817 32.500 -0.062 0.000 1.206 165 K HN 0.555 nan 8.250 nan 0.000 0.488 166 N N 3.057 121.811 118.700 0.090 0.000 2.771 166 N HA -0.151 4.589 4.740 0.000 0.000 0.249 166 N C 0.425 175.993 175.510 0.096 0.000 1.069 166 N CA 1.423 54.520 53.050 0.077 0.000 0.688 166 N CB -1.351 37.174 38.487 0.064 0.000 0.928 166 N HN 1.108 nan 8.380 nan 0.000 0.551 167 G N -1.096 107.779 108.800 0.125 0.000 2.175 167 G HA2 -0.374 3.586 3.960 0.000 0.000 0.265 167 G HA3 -0.374 3.586 3.960 0.000 0.000 0.265 167 G C 0.036 175.050 174.900 0.190 0.000 0.979 167 G CA 1.276 46.477 45.100 0.168 0.000 0.663 167 G HN 0.588 nan 8.290 nan 0.000 0.533 168 K N -0.549 119.930 120.400 0.132 0.000 2.316 168 K HA 0.719 5.039 4.320 0.000 0.000 0.251 168 K C -0.155 176.440 176.600 -0.009 0.000 0.934 168 K CA -0.945 55.356 56.287 0.022 0.000 0.802 168 K CB 2.045 34.527 32.500 -0.030 0.000 1.171 168 K HN 0.140 nan 8.250 nan 0.000 0.426 169 I N 2.991 123.477 120.570 -0.140 0.000 2.339 169 I HA 0.200 4.370 4.170 0.000 0.000 0.290 169 I C -0.141 175.887 176.117 -0.148 0.000 0.994 169 I CA -0.642 60.576 61.300 -0.137 0.000 1.191 169 I CB 0.766 38.632 38.000 -0.223 0.000 1.343 169 I HN 0.404 nan 8.210 nan 0.000 0.458 170 H N 5.921 124.941 119.070 -0.084 0.000 2.488 170 H HA 0.458 5.014 4.556 0.000 0.000 0.322 170 H C -0.882 174.398 175.328 -0.081 0.000 1.078 170 H CA -0.532 55.477 56.048 -0.066 0.000 1.260 170 H CB 2.140 31.871 29.762 -0.052 0.000 1.425 170 H HN 0.230 nan 8.280 nan 0.000 0.471 171 V N 6.130 126.042 119.914 -0.003 0.000 2.443 171 V HA 0.203 4.323 4.120 0.000 0.000 0.293 171 V C -2.333 173.749 176.094 -0.019 0.000 1.021 171 V CA -1.985 60.294 62.300 -0.035 0.000 0.848 171 V CB 1.737 33.529 31.823 -0.052 0.000 0.998 171 V HN 0.628 nan 8.190 nan 0.000 0.424 172 P HA 0.334 nan 4.420 nan 0.000 0.276 172 P C -0.670 176.623 177.300 -0.013 0.000 1.235 172 P CA 0.041 63.135 63.100 -0.010 0.000 0.772 172 P CB 1.183 32.878 31.700 -0.008 0.000 0.871 173 V N 1.346 121.254 119.914 -0.011 0.000 3.007 173 V HA 0.441 4.561 4.120 0.000 0.000 0.311 173 V C 0.869 176.954 176.094 -0.014 0.000 1.120 173 V CA -0.679 61.613 62.300 -0.014 0.000 0.980 173 V CB 1.820 33.630 31.823 -0.021 0.000 1.033 173 V HN 0.306 nan 8.190 nan 0.000 0.429 174 V N -0.628 119.277 119.914 -0.015 0.000 3.406 174 V HA 0.802 4.922 4.120 0.000 0.000 0.263 174 V C 0.735 176.816 176.094 -0.022 0.000 1.172 174 V CA 1.015 63.305 62.300 -0.016 0.000 1.140 174 V CB -0.443 31.372 31.823 -0.013 0.000 0.784 174 V HN 2.188 nan 8.190 nan 0.000 0.467 175 A N -0.284 122.520 122.820 -0.027 0.000 2.597 175 A HA 0.700 5.020 4.320 0.000 0.000 0.292 175 A C -1.140 176.418 177.584 -0.043 0.000 1.057 175 A CA -0.925 51.091 52.037 -0.035 0.000 0.674 175 A CB 1.208 20.185 19.000 -0.038 0.000 1.278 175 A HN 0.258 nan 8.150 nan 0.000 0.416 176 K N 1.369 121.740 120.400 -0.048 0.000 2.394 176 K HA 0.624 4.944 4.320 0.000 0.000 0.260 176 K C -1.305 175.249 176.600 -0.077 0.000 0.967 176 K CA -0.176 56.078 56.287 -0.056 0.000 0.855 176 K CB 1.837 34.311 32.500 -0.043 0.000 1.101 176 K HN 0.569 nan 8.250 nan 0.000 0.433 177 I N 5.032 125.539 120.570 -0.104 0.000 2.354 177 I HA 0.273 4.443 4.170 0.000 0.000 0.292 177 I C -2.187 173.819 176.117 -0.185 0.000 0.989 177 I CA -2.615 58.595 61.300 -0.150 0.000 1.188 177 I CB 1.478 39.375 38.000 -0.173 0.000 1.342 177 I HN 0.285 nan 8.210 nan 0.000 0.457 178 P HA 0.104 nan 4.420 nan 0.000 0.272 178 P C 0.448 177.562 177.300 -0.309 0.000 1.223 178 P CA -0.269 62.683 63.100 -0.248 0.000 0.784 178 P CB 0.918 32.400 31.700 -0.363 0.000 0.923 179 A N 2.559 125.295 122.820 -0.139 0.000 1.958 179 A HA -0.253 4.067 4.320 0.000 0.000 0.221 179 A C 1.863 179.416 177.584 -0.051 0.000 1.178 179 A CA 1.913 53.876 52.037 -0.123 0.000 0.642 179 A CB -1.817 17.413 19.000 0.384 0.000 0.816 179 A HN 0.814 nan 8.150 nan 0.000 0.453 180 H N -2.527 116.552 119.070 0.014 0.000 2.546 180 H HA 0.118 4.674 4.556 0.000 0.000 0.277 180 H C 1.173 176.495 175.328 -0.009 0.000 1.004 180 H CA 1.025 57.080 56.048 0.012 0.000 1.231 180 H CB -0.352 29.410 29.762 0.000 0.000 1.382 180 H HN 0.372 nan 8.280 nan 0.000 0.580 181 M N 0.800 120.231 119.600 -0.282 0.000 2.495 181 M HA 0.173 4.653 4.480 0.000 0.000 0.237 181 M C 0.089 176.305 176.300 -0.139 0.000 1.131 181 M CA 0.140 55.330 55.300 -0.183 0.000 1.032 181 M CB 0.002 32.447 32.600 -0.259 0.000 1.513 181 M HN 0.155 nan 8.290 nan 0.000 0.488 182 M N -0.323 119.198 119.600 -0.132 0.000 2.233 182 M HA 0.471 4.951 4.480 0.000 0.000 0.355 182 M C 0.979 177.311 176.300 0.054 0.000 1.191 182 M CA -0.083 55.150 55.300 -0.111 0.000 1.101 182 M CB 0.893 33.404 32.600 -0.149 0.000 1.592 182 M HN 0.159 nan 8.290 nan 0.000 0.461 183 G N 0.742 109.569 108.800 0.045 0.000 3.259 183 G HA2 0.191 4.151 3.960 0.000 0.000 0.193 183 G HA3 0.191 4.151 3.960 0.000 0.000 0.193 183 G C -0.488 174.469 174.900 0.095 0.000 1.457 183 G CA -0.235 44.902 45.100 0.062 0.000 0.771 183 G HN 0.623 nan 8.290 nan 0.000 0.765 184 S N 0.297 115.971 115.700 -0.044 0.000 2.626 184 S HA 0.392 4.862 4.470 0.000 0.000 0.303 184 S C 1.334 176.022 174.600 0.146 0.000 1.256 184 S CA 1.573 59.739 58.200 -0.056 0.000 1.069 184 S CB -0.071 62.891 63.200 -0.397 0.000 0.807 184 S HN 2.191 nan 8.310 nan 0.000 0.500 185 G N 4.285 113.173 108.800 0.146 0.000 2.352 185 G HA2 -0.195 3.765 3.960 0.000 0.000 0.204 185 G HA3 -0.195 3.765 3.960 0.000 0.000 0.204 185 G C 0.241 175.174 174.900 0.055 0.000 1.004 185 G CA -0.210 44.989 45.100 0.165 0.000 0.648 185 G HN 0.797 nan 8.290 nan 0.000 0.491 186 I N 2.061 122.698 120.570 0.112 0.000 2.906 186 I HA 0.254 4.424 4.170 0.000 0.000 0.302 186 I C 1.812 177.913 176.117 -0.026 0.000 1.220 186 I CA 2.204 63.507 61.300 0.005 0.000 1.441 186 I CB 0.295 38.370 38.000 0.125 0.000 1.336 186 I HN 1.231 nan 8.210 nan 0.000 0.565 187 G N 4.053 112.807 108.800 -0.077 0.000 2.195 187 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 187 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 187 G C 0.477 175.355 174.900 -0.038 0.000 0.984 187 G CA -0.073 45.001 45.100 -0.044 0.000 0.633 187 G HN 1.064 nan 8.290 nan 0.000 0.525 188 A N 0.432 123.223 122.820 -0.048 0.000 2.555 188 A HA 0.619 4.939 4.320 0.000 0.000 0.233 188 A C 1.733 179.299 177.584 -0.029 0.000 1.060 188 A CA 1.528 53.547 52.037 -0.029 0.000 0.759 188 A CB 0.325 19.311 19.000 -0.023 0.000 0.995 188 A HN 1.228 nan 8.150 nan 0.000 0.506 189 S N 0.238 115.932 115.700 -0.010 0.000 2.383 189 S HA -0.053 4.417 4.470 0.000 0.000 0.229 189 S C 1.013 175.619 174.600 0.009 0.000 1.030 189 S CA 1.739 59.939 58.200 0.000 0.000 1.002 189 S CB -0.208 62.996 63.200 0.006 0.000 0.829 189 S HN 1.128 nan 8.310 nan 0.000 0.467 190 S N -0.742 114.959 115.700 0.002 0.000 2.619 190 S HA 0.408 4.878 4.470 0.000 0.000 0.280 190 S C 0.646 175.236 174.600 -0.017 0.000 1.150 190 S CA -0.181 58.022 58.200 0.005 0.000 0.978 190 S CB 1.676 64.888 63.200 0.020 0.000 1.041 190 S HN 0.354 nan 8.310 nan 0.000 0.485 191 S N 3.527 119.202 115.700 -0.041 0.000 2.547 191 S HA 0.002 4.472 4.470 0.000 0.000 0.235 191 S C 1.639 176.229 174.600 -0.016 0.000 0.980 191 S CA 0.654 58.826 58.200 -0.047 0.000 0.941 191 S CB -0.313 62.843 63.200 -0.075 0.000 0.763 191 S HN 0.919 nan 8.310 nan 0.000 0.532 192 A N 1.574 124.386 122.820 -0.014 0.000 2.167 192 A HA 0.219 4.539 4.320 0.000 0.000 0.214 192 A C 2.050 179.645 177.584 0.018 0.000 1.151 192 A CA 0.854 52.889 52.037 -0.004 0.000 0.735 192 A CB -0.352 18.642 19.000 -0.010 0.000 0.802 192 A HN 0.745 nan 8.150 nan 0.000 0.467 193 S N -2.772 112.943 115.700 0.024 0.000 2.780 193 S HA 0.382 4.852 4.470 0.000 0.000 0.248 193 S C 0.218 174.849 174.600 0.053 0.000 1.036 193 S CA 0.403 58.625 58.200 0.037 0.000 1.061 193 S CB 0.041 63.258 63.200 0.028 0.000 1.037 193 S HN 0.367 nan 8.310 nan 0.000 0.584 194 T N 1.958 116.551 114.554 0.066 0.000 2.769 194 T HA 0.450 4.800 4.350 0.000 0.000 0.306 194 T C -2.284 172.502 174.700 0.144 0.000 1.400 194 T CA -0.544 61.619 62.100 0.106 0.000 1.007 194 T CB 1.568 70.489 68.868 0.089 0.000 1.392 194 T HN 0.322 nan 8.240 nan 0.000 0.500 195 D N 0.630 121.158 120.400 0.214 0.000 2.478 195 D HA 0.541 5.181 4.640 0.000 0.000 0.263 195 D C -0.666 175.846 176.300 0.353 0.000 1.153 195 D CA -0.224 53.929 54.000 0.255 0.000 1.038 195 D CB 0.744 41.680 40.800 0.227 0.000 1.120 195 D HN 0.635 nan 8.370 nan 0.000 0.564 196 Y N -2.772 117.580 120.300 0.086 0.000 2.625 196 Y HA 0.571 5.121 4.550 0.000 0.000 0.338 196 Y C -1.770 174.153 175.900 0.039 0.000 1.123 196 Y CA -1.575 56.578 58.100 0.088 0.000 1.046 196 Y CB 0.713 39.222 38.460 0.083 0.000 1.299 196 Y HN 0.061 nan 8.280 nan 0.000 0.464 197 D N 2.013 122.426 120.400 0.021 0.000 2.177 197 D HA 0.414 5.054 4.640 0.000 0.000 0.247 197 D C -0.367 175.814 176.300 -0.199 0.000 1.063 197 D CA -0.072 53.881 54.000 -0.077 0.000 0.867 197 D CB 1.731 42.554 40.800 0.040 0.000 1.168 197 D HN 0.624 nan 8.370 nan 0.000 0.445 198 I N 2.473 122.918 120.570 -0.208 0.000 2.379 198 I HA 0.100 4.270 4.170 0.000 0.000 0.290 198 I C 0.922 176.995 176.117 -0.074 0.000 1.063 198 I CA -0.280 60.919 61.300 -0.168 0.000 1.351 198 I CB 0.437 38.352 38.000 -0.141 0.000 1.410 198 I HN 0.243 nan 8.210 nan 0.000 0.505 199 M N 5.662 125.235 119.600 -0.046 0.000 3.568 199 M HA 0.594 5.074 4.480 0.000 0.000 0.213 199 M C -0.211 176.112 176.300 0.039 0.000 1.256 199 M CA -0.228 55.079 55.300 0.012 0.000 1.418 199 M CB 0.214 32.824 32.600 0.017 0.000 1.102 199 M HN 0.457 nan 8.290 nan 0.000 0.599 200 A N 0.554 123.413 122.820 0.066 0.000 2.260 200 A HA 0.639 4.959 4.320 0.000 0.000 0.314 200 A C 0.798 178.494 177.584 0.186 0.000 1.257 200 A CA -0.763 51.330 52.037 0.092 0.000 0.871 200 A CB 0.768 19.815 19.000 0.077 0.000 1.166 200 A HN 0.645 nan 8.150 nan 0.000 0.522 201 S N 2.119 117.897 115.700 0.129 0.000 2.402 201 S HA -0.030 4.440 4.470 0.000 0.000 0.229 201 S C 0.776 175.472 174.600 0.160 0.000 1.021 201 S CA 0.890 59.188 58.200 0.164 0.000 0.974 201 S CB -0.155 63.096 63.200 0.084 0.000 0.800 201 S HN 0.807 nan 8.310 nan 0.000 0.484 202 N N 0.049 118.708 118.700 -0.068 0.000 2.262 202 N HA 0.277 5.017 4.740 0.000 0.000 0.295 202 N C -2.547 172.614 175.510 -0.582 0.000 1.161 202 N CA -1.638 51.185 53.050 -0.378 0.000 0.767 202 N CB 1.902 40.269 38.487 -0.199 0.000 1.499 202 N HN -0.128 nan 8.380 nan 0.000 0.476 203 P HA -0.085 nan 4.420 nan 0.000 0.218 203 P C 0.530 177.671 177.300 -0.264 0.000 1.149 203 P CA 1.394 64.150 63.100 -0.574 0.000 0.817 203 P CB 0.534 31.930 31.700 -0.506 0.000 0.785 204 E N 0.025 120.089 120.200 -0.226 0.000 2.204 204 E HA -0.151 4.199 4.350 0.000 0.000 0.195 204 E C 1.602 178.143 176.600 -0.098 0.000 0.990 204 E CA 0.949 57.269 56.400 -0.133 0.000 0.821 204 E CB -0.852 28.781 29.700 -0.112 0.000 0.750 204 E HN 0.296 nan 8.360 nan 0.000 0.477 205 D N 0.000 120.338 120.400 -0.104 0.000 2.265 205 D HA -0.126 4.514 4.640 0.000 0.000 0.208 205 D C 1.179 177.447 176.300 -0.052 0.000 0.977 205 D CA 0.866 54.831 54.000 -0.057 0.000 0.871 205 D CB 0.092 40.868 40.800 -0.039 0.000 0.925 205 D HN 0.280 nan 8.370 nan 0.000 0.485 206 L N -0.940 120.239 121.223 -0.073 0.000 2.667 206 L HA 0.284 4.624 4.340 0.000 0.000 0.232 206 L C 1.344 178.179 176.870 -0.058 0.000 1.138 206 L CA 0.042 54.842 54.840 -0.066 0.000 0.921 206 L CB 0.219 42.240 42.059 -0.065 0.000 1.180 206 L HN -0.024 nan 8.230 nan 0.000 0.487 207 G N 1.273 110.039 108.800 -0.058 0.000 2.160 207 G HA2 -0.241 3.719 3.960 0.000 0.000 0.251 207 G HA3 -0.241 3.719 3.960 0.000 0.000 0.251 207 G C 0.145 175.014 174.900 -0.051 0.000 1.008 207 G CA 0.351 45.422 45.100 -0.048 0.000 0.724 207 G HN 0.280 nan 8.290 nan 0.000 0.514 208 V N -4.079 115.796 119.914 -0.065 0.000 2.960 208 V HA 0.936 5.056 4.120 0.000 0.000 0.315 208 V C 1.123 177.169 176.094 -0.081 0.000 1.087 208 V CA -0.072 62.192 62.300 -0.061 0.000 0.982 208 V CB 1.346 33.139 31.823 -0.049 0.000 1.039 208 V HN 1.157 nan 8.190 nan 0.000 0.437 209 A N 0.624 123.404 122.820 -0.067 0.000 2.067 209 A HA 0.268 4.588 4.320 0.000 0.000 0.217 209 A C 0.632 178.165 177.584 -0.085 0.000 1.156 209 A CA 1.639 53.631 52.037 -0.074 0.000 0.683 209 A CB -0.526 18.442 19.000 -0.053 0.000 0.808 209 A HN 1.058 nan 8.150 nan 0.000 0.455 210 D N -2.958 117.403 120.400 -0.065 0.000 2.648 210 D HA 0.518 5.158 4.640 0.000 0.000 0.244 210 D C -1.851 174.458 176.300 0.015 0.000 1.244 210 D CA -0.354 53.627 54.000 -0.032 0.000 0.772 210 D CB 1.240 42.036 40.800 -0.007 0.000 1.379 210 D HN -0.003 nan 8.370 nan 0.000 0.428 211 L N 1.451 122.744 121.223 0.118 0.000 2.410 211 L HA 0.579 4.919 4.340 0.000 0.000 0.270 211 L C -1.072 175.884 176.870 0.144 0.000 0.983 211 L CA -0.324 54.601 54.840 0.142 0.000 0.822 211 L CB 1.634 43.832 42.059 0.231 0.000 1.285 211 L HN 0.334 nan 8.230 nan 0.000 0.409 212 K N 4.705 125.149 120.400 0.073 0.000 2.203 212 K HA 0.573 4.894 4.320 0.000 0.000 0.251 212 K C -1.020 175.599 176.600 0.032 0.000 0.944 212 K CA -0.832 55.492 56.287 0.062 0.000 0.829 212 K CB 1.706 34.230 32.500 0.039 0.000 1.125 212 K HN 0.511 nan 8.250 nan 0.000 0.430 213 L N 1.806 123.053 121.223 0.040 0.000 2.559 213 L HA -0.029 4.311 4.340 0.000 0.000 0.274 213 L C 1.337 178.207 176.870 0.000 0.000 1.205 213 L CA 0.971 55.819 54.840 0.012 0.000 0.907 213 L CB -0.158 41.919 42.059 0.031 0.000 1.153 213 L HN 1.132 nan 8.230 nan 0.000 0.490 214 G N 1.526 110.318 108.800 -0.013 0.000 2.213 214 G HA2 -0.224 3.736 3.960 0.000 0.000 0.236 214 G HA3 -0.224 3.736 3.960 0.000 0.000 0.236 214 G C 0.123 175.016 174.900 -0.013 0.000 0.991 214 G CA -0.275 44.815 45.100 -0.016 0.000 0.629 214 G HN 0.601 nan 8.290 nan 0.000 0.517 215 D N 0.522 120.915 120.400 -0.013 0.000 2.423 215 D HA 0.419 5.059 4.640 0.000 0.000 0.238 215 D C 0.880 177.175 176.300 -0.008 0.000 1.142 215 D CA 0.306 54.301 54.000 -0.009 0.000 0.884 215 D CB 0.740 41.536 40.800 -0.007 0.000 1.199 215 D HN 0.361 nan 8.370 nan 0.000 0.438 216 I N 1.762 122.331 120.570 -0.001 0.000 2.331 216 I HA 0.235 4.405 4.170 0.000 0.000 0.292 216 I C 0.196 176.305 176.117 -0.013 0.000 0.998 216 I CA -0.602 60.697 61.300 -0.001 0.000 1.267 216 I CB 1.171 39.177 38.000 0.010 0.000 1.386 216 I HN 0.070 nan 8.210 nan 0.000 0.476 217 V N 2.895 122.796 119.914 -0.022 0.000 3.102 217 V HA 0.970 5.090 4.120 0.000 0.000 0.312 217 V C -0.411 175.663 176.094 -0.034 0.000 1.135 217 V CA -0.831 61.449 62.300 -0.034 0.000 1.022 217 V CB 1.724 33.515 31.823 -0.053 0.000 1.056 217 V HN 0.742 nan 8.190 nan 0.000 0.436 218 A N 2.591 125.386 122.820 -0.042 0.000 2.337 218 A HA 0.917 5.237 4.320 0.000 0.000 0.329 218 A C -0.668 176.880 177.584 -0.061 0.000 1.146 218 A CA -0.748 51.265 52.037 -0.040 0.000 0.800 218 A CB 0.971 19.949 19.000 -0.037 0.000 1.220 218 A HN 0.912 nan 8.150 nan 0.000 0.472 219 I N 2.193 122.731 120.570 -0.053 0.000 2.382 219 I HA 0.194 4.364 4.170 0.000 0.000 0.285 219 I C -0.114 175.972 176.117 -0.052 0.000 1.007 219 I CA -0.189 61.058 61.300 -0.090 0.000 1.142 219 I CB 1.691 39.643 38.000 -0.080 0.000 1.289 219 I HN 0.722 nan 8.210 nan 0.000 0.453 220 Q N 5.269 125.025 119.800 -0.072 0.000 2.314 220 Q HA 0.138 4.478 4.340 0.000 0.000 0.258 220 Q C -0.313 175.693 176.000 0.010 0.000 0.954 220 Q CA -0.241 55.545 55.803 -0.028 0.000 0.890 220 Q CB 0.715 29.439 28.738 -0.024 0.000 1.210 220 Q HN 0.520 nan 8.270 nan 0.000 0.410 221 D N 0.862 121.265 120.400 0.006 0.000 2.945 221 D HA -0.192 4.448 4.640 0.000 0.000 0.225 221 D C -0.770 175.570 176.300 0.067 0.000 1.158 221 D CA 1.173 55.140 54.000 -0.055 0.000 0.805 221 D CB -1.192 39.566 40.800 -0.070 0.000 1.098 221 D HN 0.610 nan 8.370 nan 0.000 0.426 222 H N 0.138 119.182 119.070 -0.042 0.000 2.609 222 H HA 0.349 4.905 4.556 0.000 0.000 0.344 222 H C -0.582 174.744 175.328 -0.003 0.000 1.040 222 H CA -0.833 55.227 56.048 0.021 0.000 1.216 222 H CB 1.778 31.627 29.762 0.145 0.000 1.529 222 H HN -0.070 nan 8.280 nan 0.000 0.519 223 D N 1.944 122.349 120.400 0.007 0.000 2.198 223 D HA 0.100 4.740 4.640 0.000 0.000 0.245 223 D C -0.048 176.228 176.300 -0.040 0.000 1.079 223 D CA -0.377 53.612 54.000 -0.019 0.000 0.854 223 D CB 0.881 41.657 40.800 -0.040 0.000 1.148 223 D HN 0.437 nan 8.370 nan 0.000 0.456 224 N N 2.441 121.114 118.700 -0.045 0.000 2.433 224 N HA 0.059 4.799 4.740 0.000 0.000 0.270 224 N C 0.371 175.791 175.510 -0.149 0.000 1.354 224 N CA -0.072 52.929 53.050 -0.081 0.000 0.889 224 N CB 0.964 39.433 38.487 -0.029 0.000 1.285 224 N HN 0.244 nan 8.380 nan 0.000 0.503 225 S N -0.116 115.462 115.700 -0.203 0.000 2.382 225 S HA -0.035 4.435 4.470 0.000 0.000 0.228 225 S C 0.727 174.814 174.600 -0.855 0.000 1.027 225 S CA 1.420 59.325 58.200 -0.493 0.000 0.991 225 S CB 0.175 63.102 63.200 -0.455 0.000 0.823 225 S HN 0.433 nan 8.310 nan 0.000 0.469 226 Y N -0.087 120.186 120.300 -0.045 0.000 3.147 226 Y HA 0.469 5.019 4.550 0.000 0.000 0.153 226 Y C 1.617 177.483 175.900 -0.057 0.000 0.875 226 Y CA -0.463 57.611 58.100 -0.043 0.000 1.849 226 Y CB -0.852 37.585 38.460 -0.037 0.000 1.322 226 Y HN 0.174 nan 8.280 nan 0.000 0.348 227 G N 0.909 109.770 108.800 0.103 0.000 2.634 227 G HA2 0.405 4.365 3.960 0.000 0.000 0.255 227 G HA3 0.405 4.365 3.960 0.000 0.000 0.255 227 G C -0.892 173.954 174.900 -0.090 0.000 1.205 227 G CA -0.291 44.807 45.100 -0.004 0.000 0.884 227 G HN 0.041 nan 8.290 nan 0.000 0.549 228 V N 0.689 120.504 119.914 -0.165 0.000 2.498 228 V HA 0.553 4.673 4.120 0.000 0.000 0.279 228 V C 1.239 177.106 176.094 -0.379 0.000 1.048 228 V CA 1.014 63.106 62.300 -0.346 0.000 0.967 228 V CB 0.669 32.211 31.823 -0.469 0.000 0.988 228 V HN 1.767 nan 8.190 nan 0.000 0.473 229 G N 3.756 112.293 108.800 -0.438 0.000 2.171 229 G HA2 -0.254 3.706 3.960 0.000 0.000 0.238 229 G HA3 -0.254 3.706 3.960 0.000 0.000 0.238 229 G C 0.082 174.684 174.900 -0.497 0.000 1.039 229 G CA 0.323 45.177 45.100 -0.411 0.000 0.759 229 G HN 0.893 nan 8.290 nan 0.000 0.501 230 K N 0.410 120.619 120.400 -0.318 0.000 2.363 230 K HA 0.397 4.717 4.320 0.000 0.000 0.289 230 K C 0.508 176.964 176.600 -0.239 0.000 1.063 230 K CA -0.857 55.309 56.287 -0.202 0.000 0.967 230 K CB -0.052 32.395 32.500 -0.089 0.000 0.987 230 K HN 0.341 nan 8.250 nan 0.000 0.473 231 Y N 4.815 124.956 120.300 -0.266 0.000 2.632 231 Y HA 0.074 4.624 4.550 0.000 0.000 0.329 231 Y C -0.444 175.450 175.900 -0.010 0.000 1.174 231 Y CA 0.400 58.454 58.100 -0.076 0.000 1.469 231 Y CB 0.500 38.976 38.460 0.027 0.000 1.242 231 Y HN 0.572 nan 8.280 nan 0.000 0.540 232 R N 5.635 125.696 120.500 -0.731 0.000 2.508 232 R HA 0.173 4.513 4.340 0.000 0.000 0.283 232 R C -1.438 174.499 176.300 -0.605 0.000 1.120 232 R CA -1.109 54.683 56.100 -0.513 0.000 0.958 232 R CB 1.242 31.418 30.300 -0.205 0.000 1.215 232 R HN 0.653 nan 8.270 nan 0.000 0.427 233 K N 1.693 121.805 120.400 -0.480 0.000 2.436 233 K HA 0.171 4.491 4.320 0.000 0.000 0.282 233 K C 0.875 177.393 176.600 -0.136 0.000 1.044 233 K CA 1.795 57.935 56.287 -0.245 0.000 1.028 233 K CB 0.309 32.788 32.500 -0.036 0.000 0.919 233 K HN 0.765 nan 8.250 nan 0.000 0.474 234 G N 2.149 110.887 108.800 -0.103 0.000 2.217 234 G HA2 -0.267 3.693 3.960 0.000 0.000 0.246 234 G HA3 -0.267 3.693 3.960 0.000 0.000 0.246 234 G C 0.319 175.180 174.900 -0.065 0.000 0.990 234 G CA 0.072 45.134 45.100 -0.064 0.000 0.627 234 G HN 0.975 nan 8.290 nan 0.000 0.522 235 A N -0.695 122.071 122.820 -0.090 0.000 2.366 235 A HA 0.780 5.100 4.320 0.000 0.000 0.249 235 A C 0.352 177.916 177.584 -0.033 0.000 1.084 235 A CA 0.648 52.650 52.037 -0.059 0.000 0.794 235 A CB 1.416 20.375 19.000 -0.067 0.000 1.034 235 A HN 1.808 nan 8.150 nan 0.000 0.491 236 V N 0.662 120.567 119.914 -0.016 0.000 2.932 236 V HA 0.688 4.808 4.120 0.000 0.000 0.307 236 V C -0.478 175.623 176.094 0.010 0.000 1.147 236 V CA -0.218 62.079 62.300 -0.005 0.000 0.951 236 V CB 2.435 34.243 31.823 -0.024 0.000 1.031 236 V HN 1.064 nan 8.190 nan 0.000 0.426 237 S N 6.185 121.903 115.700 0.030 0.000 2.568 237 S HA 0.773 5.243 4.470 0.000 0.000 0.293 237 S C -1.141 173.473 174.600 0.024 0.000 1.089 237 S CA -0.574 57.651 58.200 0.042 0.000 0.945 237 S CB 1.667 64.928 63.200 0.103 0.000 1.077 237 S HN 0.637 nan 8.310 nan 0.000 0.485 238 I N 1.967 122.552 120.570 0.025 0.000 2.474 238 I HA 0.727 4.897 4.170 0.000 0.000 0.294 238 I C 0.635 176.771 176.117 0.032 0.000 1.005 238 I CA -0.288 61.023 61.300 0.018 0.000 1.113 238 I CB 1.045 39.055 38.000 0.018 0.000 1.289 238 I HN 0.795 nan 8.210 nan 0.000 0.436 239 G N 4.317 113.128 108.800 0.018 0.000 2.727 239 G HA2 0.686 4.646 3.960 0.000 0.000 0.289 239 G HA3 0.686 4.646 3.960 0.000 0.000 0.289 239 G C -1.775 173.128 174.900 0.004 0.000 1.418 239 G CA -0.443 44.670 45.100 0.022 0.000 0.818 239 G HN 0.289 nan 8.290 nan 0.000 0.486 240 V N 0.160 120.077 119.914 0.005 0.000 2.540 240 V HA 0.448 4.568 4.120 0.000 0.000 0.302 240 V C 0.129 176.204 176.094 -0.032 0.000 1.035 240 V CA -0.772 61.526 62.300 -0.005 0.000 0.873 240 V CB 1.671 33.502 31.823 0.014 0.000 0.992 240 V HN 0.591 nan 8.190 nan 0.000 0.428 241 V N 5.440 125.324 119.914 -0.050 0.000 2.521 241 V HA 0.124 4.244 4.120 0.000 0.000 0.286 241 V C 0.992 177.037 176.094 -0.083 0.000 1.034 241 V CA 0.652 62.896 62.300 -0.094 0.000 1.045 241 V CB 1.250 33.022 31.823 -0.086 0.000 0.974 241 V HN 0.868 nan 8.190 nan 0.000 0.480 242 V N 1.378 121.213 119.914 -0.132 0.000 3.562 242 V HA 0.402 4.522 4.120 0.000 0.000 0.270 242 V C 0.304 176.377 176.094 -0.034 0.000 1.418 242 V CA 0.737 63.001 62.300 -0.060 0.000 1.033 242 V CB -0.412 31.410 31.823 -0.002 0.000 0.820 242 V HN 1.032 nan 8.190 nan 0.000 0.441 243 H N -0.580 118.429 119.070 -0.102 0.000 2.990 243 H HA 0.813 5.369 4.556 0.000 0.000 0.343 243 H C -0.139 175.098 175.328 -0.153 0.000 1.270 243 H CA -0.248 55.720 56.048 -0.133 0.000 1.118 243 H CB 0.990 30.625 29.762 -0.211 0.000 1.861 243 H HN 0.220 nan 8.280 nan 0.000 0.544 244 S N 0.871 116.638 115.700 0.112 0.000 2.634 244 S HA 0.620 5.090 4.470 0.000 0.000 0.261 244 S C 0.682 175.244 174.600 -0.064 0.000 1.271 244 S CA -0.428 57.772 58.200 0.001 0.000 0.985 244 S CB 0.289 63.516 63.200 0.045 0.000 0.968 244 S HN 1.116 nan 8.310 nan 0.000 0.568 245 A N 0.043 122.713 122.820 -0.250 0.000 2.521 245 A HA 0.442 4.762 4.320 0.000 0.000 0.237 245 A C 0.335 177.836 177.584 -0.138 0.000 1.087 245 A CA -0.224 51.634 52.037 -0.299 0.000 0.777 245 A CB -0.964 17.787 19.000 -0.415 0.000 1.035 245 A HN 1.001 nan 8.150 nan 0.000 0.510 246 C N -0.655 118.579 119.300 -0.110 0.000 2.802 246 C HA 0.541 5.001 4.460 0.000 0.000 0.307 246 C C 1.658 176.661 174.990 0.021 0.000 1.222 246 C CA 0.017 58.971 59.018 -0.108 0.000 1.580 246 C CB 1.302 28.880 27.740 -0.270 0.000 2.119 246 C HN 1.027 nan 8.230 nan 0.000 0.479 247 V N -0.343 119.603 119.914 0.053 0.000 3.174 247 V HA 0.126 4.246 4.120 0.000 0.000 0.254 247 V C 0.801 176.950 176.094 0.092 0.000 1.120 247 V CA 0.908 63.254 62.300 0.077 0.000 1.114 247 V CB -0.479 31.390 31.823 0.077 0.000 0.756 247 V HN 0.724 nan 8.190 nan 0.000 0.467 248 S N 1.379 117.146 115.700 0.113 0.000 2.632 248 S HA 0.743 5.213 4.470 0.000 0.000 0.271 248 S C 0.502 175.227 174.600 0.209 0.000 1.260 248 S CA 0.055 58.344 58.200 0.149 0.000 1.010 248 S CB 1.256 64.542 63.200 0.143 0.000 0.965 248 S HN 0.946 nan 8.310 nan 0.000 0.534 249 A N 0.953 123.878 122.820 0.174 0.000 2.546 249 A HA 0.466 4.786 4.320 0.000 0.000 0.243 249 A C 1.501 179.190 177.584 0.175 0.000 1.063 249 A CA 0.361 52.485 52.037 0.145 0.000 0.757 249 A CB -1.238 17.823 19.000 0.102 0.000 0.991 249 A HN 1.841 nan 8.150 nan 0.000 0.503 250 G N 1.617 110.475 108.800 0.097 0.000 2.176 250 G HA2 -0.187 3.773 3.960 0.000 0.000 0.253 250 G HA3 -0.187 3.773 3.960 0.000 0.000 0.253 250 G C 0.231 175.067 174.900 -0.108 0.000 0.979 250 G CA 0.528 45.624 45.100 -0.006 0.000 0.641 250 G HN 1.054 nan 8.290 nan 0.000 0.530 251 H N -0.032 119.088 119.070 0.083 0.000 2.676 251 H HA 0.703 5.259 4.556 0.000 0.000 0.352 251 H C 0.623 175.951 175.328 0.000 0.000 1.193 251 H CA 0.289 56.378 56.048 0.069 0.000 1.243 251 H CB 1.885 31.708 29.762 0.101 0.000 1.751 251 H HN 0.957 nan 8.280 nan 0.000 0.567 252 G N 0.311 109.163 108.800 0.087 0.000 2.317 252 G HA2 0.101 4.061 3.960 0.000 0.000 0.293 252 G HA3 0.101 4.061 3.960 0.000 0.000 0.293 252 G C -3.192 171.647 174.900 -0.102 0.000 1.287 252 G CA -1.064 44.022 45.100 -0.024 0.000 0.850 252 G HN 0.227 nan 8.290 nan 0.000 0.515 253 P HA 0.308 nan 4.420 nan 0.000 0.261 253 P C 0.673 177.652 177.300 -0.535 0.000 1.183 253 P CA 0.751 63.607 63.100 -0.407 0.000 0.761 253 P CB 0.710 32.218 31.700 -0.319 0.000 0.785 254 G N 2.424 110.536 108.800 -1.147 0.000 2.503 254 G HA2 0.435 4.395 3.960 0.000 0.000 0.257 254 G HA3 0.435 4.395 3.960 0.000 0.000 0.257 254 G C -0.909 173.777 174.900 -0.356 0.000 1.214 254 G CA -0.226 44.446 45.100 -0.713 0.000 0.839 254 G HN 0.363 nan 8.290 nan 0.000 0.559 255 V N 1.712 121.524 119.914 -0.171 0.000 2.531 255 V HA 0.300 4.420 4.120 0.000 0.000 0.301 255 V C -0.151 175.973 176.094 0.050 0.000 1.034 255 V CA -0.694 61.551 62.300 -0.092 0.000 0.865 255 V CB 1.842 33.572 31.823 -0.156 0.000 0.995 255 V HN 0.551 nan 8.190 nan 0.000 0.424 256 V N 5.678 125.623 119.914 0.051 0.000 2.407 256 V HA 0.338 4.458 4.120 0.000 0.000 0.278 256 V C 0.192 176.335 176.094 0.082 0.000 1.037 256 V CA -0.505 61.849 62.300 0.091 0.000 0.900 256 V CB 1.757 33.624 31.823 0.073 0.000 0.983 256 V HN 0.622 nan 8.190 nan 0.000 0.459 257 V N 6.851 126.829 119.914 0.106 0.000 2.555 257 V HA 0.205 4.325 4.120 0.000 0.000 0.286 257 V C 1.029 177.148 176.094 0.041 0.000 1.044 257 V CA 0.314 62.666 62.300 0.087 0.000 1.026 257 V CB 1.212 33.096 31.823 0.102 0.000 0.981 257 V HN 0.894 nan 8.190 nan 0.000 0.480 258 I N 1.541 122.133 120.570 0.037 0.000 4.288 258 I HA 0.501 4.671 4.170 0.000 0.000 0.331 258 I C 0.322 176.449 176.117 0.017 0.000 1.322 258 I CA 0.361 61.676 61.300 0.025 0.000 1.149 258 I CB 0.524 38.563 38.000 0.064 0.000 1.112 258 I HN 0.567 nan 8.210 nan 0.000 0.403 259 M N 1.005 120.619 119.600 0.023 0.000 2.414 259 M HA 0.496 4.976 4.480 0.000 0.000 0.287 259 M C -1.610 174.689 176.300 -0.002 0.000 1.181 259 M CA -0.153 55.154 55.300 0.012 0.000 0.933 259 M CB 2.571 35.209 32.600 0.064 0.000 1.732 259 M HN 0.040 nan 8.290 nan 0.000 0.486 260 T N 2.228 116.766 114.554 -0.027 0.000 2.932 260 T HA 0.896 5.246 4.350 0.000 0.000 0.318 260 T C -0.710 173.967 174.700 -0.039 0.000 1.265 260 T CA 0.517 62.600 62.100 -0.028 0.000 1.036 260 T CB 1.849 70.694 68.868 -0.039 0.000 1.209 260 T HN 1.132 nan 8.240 nan 0.000 0.484 261 G N 2.809 111.591 108.800 -0.030 0.000 2.566 261 G HA2 0.347 4.307 3.960 0.000 0.000 0.138 261 G HA3 0.347 4.307 3.960 0.000 0.000 0.138 261 G C -1.755 173.129 174.900 -0.026 0.000 1.133 261 G CA -0.265 44.818 45.100 -0.029 0.000 1.037 261 G HN 0.832 nan 8.290 nan 0.000 0.491 262 D N -0.302 120.084 120.400 -0.024 0.000 2.198 262 D HA 0.464 5.104 4.640 0.000 0.000 0.247 262 D C 1.575 177.855 176.300 -0.033 0.000 1.010 262 D CA 0.075 54.059 54.000 -0.026 0.000 0.880 262 D CB 1.736 42.525 40.800 -0.018 0.000 1.209 262 D HN 0.544 nan 8.370 nan 0.000 0.451 263 E N 0.955 121.134 120.200 -0.036 0.000 2.265 263 E HA -0.213 4.137 4.350 0.000 0.000 0.196 263 E C 1.342 177.916 176.600 -0.043 0.000 0.996 263 E CA 1.125 57.500 56.400 -0.042 0.000 0.832 263 E CB -0.167 29.512 29.700 -0.037 0.000 0.756 263 E HN 0.358 nan 8.360 nan 0.000 0.491 264 S N 0.810 116.492 115.700 -0.030 0.000 2.419 264 S HA -0.089 4.381 4.470 0.000 0.000 0.233 264 S C 1.742 176.326 174.600 -0.027 0.000 1.016 264 S CA 0.740 58.926 58.200 -0.024 0.000 0.974 264 S CB 0.013 63.207 63.200 -0.010 0.000 0.786 264 S HN 0.179 nan 8.310 nan 0.000 0.492 265 K N 0.275 120.657 120.400 -0.031 0.000 2.365 265 K HA 0.432 4.752 4.320 0.000 0.000 0.195 265 K C 0.303 176.854 176.600 -0.081 0.000 1.079 265 K CA 0.199 56.468 56.287 -0.030 0.000 0.979 265 K CB 0.457 32.958 32.500 0.002 0.000 0.929 265 K HN 0.435 nan 8.250 nan 0.000 0.523 266 I N 2.107 122.624 120.570 -0.087 0.000 2.406 266 I HA 0.298 4.468 4.170 0.000 0.000 0.290 266 I C -0.617 175.419 176.117 -0.135 0.000 0.999 266 I CA -0.707 60.526 61.300 -0.112 0.000 1.124 266 I CB 1.662 39.618 38.000 -0.073 0.000 1.289 266 I HN -0.205 nan 8.210 nan 0.000 0.441 267 L N 8.211 129.313 121.223 -0.201 0.000 2.388 267 L HA 0.446 4.786 4.340 0.000 0.000 0.267 267 L C -2.526 174.248 176.870 -0.160 0.000 0.995 267 L CA -1.632 53.072 54.840 -0.228 0.000 0.864 267 L CB 1.765 43.545 42.059 -0.466 0.000 1.216 267 L HN 0.261 nan 8.230 nan 0.000 0.430 268 P HA 0.238 nan 4.420 nan 0.000 0.279 268 P C -1.080 176.203 177.300 -0.030 0.000 1.239 268 P CA -0.309 62.760 63.100 -0.052 0.000 0.789 268 P CB 0.897 32.571 31.700 -0.043 0.000 0.933 269 E N 0.939 121.134 120.200 -0.008 0.000 2.255 269 E HA 0.153 4.503 4.350 0.000 0.000 0.256 269 E C -0.785 175.816 176.600 0.002 0.000 0.887 269 E CA -0.628 55.780 56.400 0.012 0.000 0.782 269 E CB 1.295 31.025 29.700 0.050 0.000 1.214 269 E HN 0.410 nan 8.360 nan 0.000 0.417 270 E N 2.547 122.745 120.200 -0.003 0.000 2.415 270 E HA 0.148 4.499 4.350 0.000 0.000 0.263 270 E C -0.543 176.054 176.600 -0.005 0.000 0.995 270 E CA -0.166 56.229 56.400 -0.008 0.000 0.915 270 E CB 0.580 30.274 29.700 -0.011 0.000 0.951 270 E HN 0.286 nan 8.360 nan 0.000 0.449 271 V N 0.748 120.657 119.914 -0.007 0.000 3.167 271 V HA 0.327 4.447 4.120 0.000 0.000 0.310 271 V C 0.761 176.849 176.094 -0.010 0.000 1.207 271 V CA -0.782 61.514 62.300 -0.007 0.000 1.059 271 V CB 1.761 33.581 31.823 -0.004 0.000 1.079 271 V HN 0.841 nan 8.190 nan 0.000 0.446 272 E N 0.157 120.350 120.200 -0.011 0.000 2.158 272 E HA 0.078 4.428 4.350 0.000 0.000 0.191 272 E C 0.817 177.407 176.600 -0.016 0.000 0.982 272 E CA 0.548 56.939 56.400 -0.014 0.000 0.823 272 E CB 0.369 30.061 29.700 -0.014 0.000 0.766 272 E HN 0.599 nan 8.360 nan 0.000 0.468 273 R N -0.778 119.714 120.500 -0.015 0.000 2.510 273 R HA 0.491 4.831 4.340 0.000 0.000 0.287 273 R C -1.997 174.296 176.300 -0.012 0.000 1.084 273 R CA -0.131 55.957 56.100 -0.020 0.000 0.934 273 R CB 1.904 32.185 30.300 -0.030 0.000 1.201 273 R HN -0.021 nan 8.270 nan 0.000 0.431 274 A N 4.586 127.400 122.820 -0.010 0.000 2.768 274 A HA 0.358 4.678 4.320 0.000 0.000 0.299 274 A C -1.615 175.971 177.584 0.003 0.000 1.171 274 A CA -0.710 51.335 52.037 0.014 0.000 0.759 274 A CB 0.804 19.814 19.000 0.017 0.000 1.267 274 A HN 0.659 nan 8.150 nan 0.000 0.421 275 N N 2.808 121.489 118.700 -0.032 0.000 2.371 275 N HA 0.266 5.006 4.740 0.000 0.000 0.291 275 N C 0.859 176.298 175.510 -0.120 0.000 1.053 275 N CA -0.472 52.539 53.050 -0.065 0.000 0.870 275 N CB 1.629 40.060 38.487 -0.093 0.000 1.503 275 N HN 0.629 nan 8.380 nan 0.000 0.485 276 I N 1.118 121.675 120.570 -0.023 0.000 2.850 276 I HA -0.137 4.033 4.170 0.000 0.000 0.266 276 I C 1.699 177.728 176.117 -0.148 0.000 1.257 276 I CA 1.032 62.353 61.300 0.036 0.000 1.465 276 I CB -0.254 37.785 38.000 0.063 0.000 1.091 276 I HN 0.367 nan 8.210 nan 0.000 0.467 277 S N 0.731 116.308 115.700 -0.204 0.000 2.447 277 S HA -0.156 4.314 4.470 0.000 0.000 0.233 277 S C 1.379 175.782 174.600 -0.329 0.000 1.006 277 S CA 1.033 59.087 58.200 -0.243 0.000 0.957 277 S CB -0.563 62.520 63.200 -0.196 0.000 0.773 277 S HN 0.480 nan 8.310 nan 0.000 0.507 278 D N 0.868 120.946 120.400 -0.536 0.000 2.350 278 D HA -0.033 4.607 4.640 0.000 0.000 0.216 278 D C 0.077 175.981 176.300 -0.660 0.000 0.968 278 D CA 0.885 54.490 54.000 -0.657 0.000 0.894 278 D CB -0.215 40.093 40.800 -0.819 0.000 0.909 278 D HN 0.711 nan 8.370 nan 0.000 0.520 279 Y N -0.136 120.088 120.300 -0.127 0.000 2.720 279 Y HA 0.298 4.848 4.550 0.000 0.000 0.268 279 Y C 0.863 176.613 175.900 -0.250 0.000 1.142 279 Y CA -0.794 57.211 58.100 -0.158 0.000 1.193 279 Y CB -0.850 37.519 38.460 -0.152 0.000 1.176 279 Y HN -0.251 nan 8.280 nan 0.000 0.542 280 L N 0.000 121.117 121.223 -0.177 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.692 54.840 -0.246 0.000 0.813 280 L CB 0.000 42.026 42.059 -0.054 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502