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 3fyt_1_E DATA FIRST_RESID 4 DATA SEQUENCE FDLSLEELKK YKPKKTARPD FSDFWKKSLE ELRQVEAEPT LESYDYPVKG DATA SEQUENCE VKVYRLTYQS FGHSKIEGFY AVPDQTGPHP ALVRFHGYNA SYDGGIHDIV DATA SEQUENCE NWALHGYATF GMLVRGQGGS EDTSVTPGGH ALGWMTKGIL SKDTYYYRGV DATA SEQUENCE YLDAVRALEV IQSFPEVDEH RIGVIGGAQG GALAIAAAAL SDIPKVVVAD DATA SEQUENCE YPYLSNFERA VDVALEQPYL EINSYFRRNS DPKVEEKAFE TLSYFDLINL DATA SEQUENCE AGWVKQPTLM AIGLIDKITP PSTVFAAYNH LETDKDLKVY RYFGHEFIPA DATA SEQUENCE FQTEKLSFLQ KHLL 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.773 175.800 -0.045 0.000 0.967 4 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 4 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 5 D N 1.445 121.416 120.400 -0.716 0.000 2.463 5 D HA 0.531 5.169 4.640 -0.003 0.000 0.247 5 D C 0.508 176.578 176.300 -0.384 0.000 1.240 5 D CA 0.310 53.880 54.000 -0.716 0.000 1.151 5 D CB 0.479 40.902 40.800 -0.628 0.000 1.180 5 D HN 0.145 nan 8.370 nan 0.000 0.532 6 L N -0.229 120.785 121.223 -0.348 0.000 2.578 6 L HA 0.359 4.697 4.340 -0.003 0.000 0.259 6 L C 0.869 177.604 176.870 -0.226 0.000 1.082 6 L CA -0.826 53.855 54.840 -0.267 0.000 0.843 6 L CB 0.458 42.342 42.059 -0.291 0.000 1.535 6 L HN 0.251 nan 8.230 nan 0.000 0.510 7 S N -0.371 115.216 115.700 -0.187 0.000 2.614 7 S HA 0.135 4.603 4.470 -0.003 0.000 0.265 7 S C 0.687 175.163 174.600 -0.206 0.000 1.303 7 S CA -0.496 57.609 58.200 -0.158 0.000 1.000 7 S CB 0.829 63.960 63.200 -0.116 0.000 0.935 7 S HN 0.522 nan 8.310 nan 0.000 0.551 8 L N 0.791 121.909 121.223 -0.175 0.000 2.141 8 L HA 0.022 4.360 4.340 -0.003 0.000 0.209 8 L C 2.513 179.269 176.870 -0.190 0.000 1.094 8 L CA 1.852 56.568 54.840 -0.207 0.000 0.763 8 L CB -1.327 40.661 42.059 -0.119 0.000 0.908 8 L HN 0.989 nan 8.230 nan 0.000 0.437 9 E N -0.027 120.096 120.200 -0.129 0.000 2.106 9 E HA -0.231 4.117 4.350 -0.003 0.000 0.192 9 E C 1.823 178.360 176.600 -0.105 0.000 0.984 9 E CA 1.500 57.845 56.400 -0.092 0.000 0.806 9 E CB 0.126 29.787 29.700 -0.066 0.000 0.750 9 E HN 0.694 nan 8.360 nan 0.000 0.458 10 E N 0.284 120.401 120.200 -0.138 0.000 2.112 10 E HA -0.059 4.289 4.350 -0.003 0.000 0.190 10 E C 2.419 178.919 176.600 -0.166 0.000 0.979 10 E CA 0.436 56.758 56.400 -0.129 0.000 0.814 10 E CB -0.009 29.604 29.700 -0.146 0.000 0.762 10 E HN 0.224 nan 8.360 nan 0.000 0.460 11 L N 1.234 122.257 121.223 -0.334 0.000 2.042 11 L HA -0.216 4.122 4.340 -0.003 0.000 0.210 11 L C 2.267 178.875 176.870 -0.438 0.000 1.076 11 L CA 1.314 55.798 54.840 -0.593 0.000 0.749 11 L CB -0.316 41.012 42.059 -1.219 0.000 0.893 11 L HN 0.053 nan 8.230 nan 0.000 0.432 12 K N 0.067 120.310 120.400 -0.261 0.000 2.360 12 K HA -0.146 4.172 4.320 -0.003 0.000 0.201 12 K C 1.457 178.123 176.600 0.111 0.000 1.046 12 K CA 0.993 57.328 56.287 0.081 0.000 0.945 12 K CB 0.047 32.588 32.500 0.069 0.000 0.750 12 K HN 0.379 nan 8.250 nan 0.000 0.464 13 K N -0.449 119.976 120.400 0.043 0.000 2.374 13 K HA 0.033 4.351 4.320 -0.003 0.000 0.202 13 K C -0.289 176.351 176.600 0.065 0.000 1.040 13 K CA -0.299 56.013 56.287 0.042 0.000 1.085 13 K CB 0.380 32.886 32.500 0.011 0.000 0.873 13 K HN -0.003 nan 8.250 nan 0.000 0.539 14 Y N 3.496 123.768 120.300 -0.047 0.000 2.587 14 Y HA 0.023 4.571 4.550 -0.003 0.000 0.344 14 Y C -0.182 175.699 175.900 -0.033 0.000 1.061 14 Y CA -0.105 57.966 58.100 -0.048 0.000 1.370 14 Y CB 0.231 38.653 38.460 -0.063 0.000 1.163 14 Y HN -0.182 nan 8.280 nan 0.000 0.527 15 K N 9.547 129.654 120.400 -0.487 0.000 2.827 15 K HA 0.310 4.628 4.320 -0.003 0.000 0.186 15 K C -2.901 173.394 176.600 -0.508 0.000 1.093 15 K CA -1.887 54.063 56.287 -0.561 0.000 0.993 15 K CB 0.648 32.888 32.500 -0.433 0.000 1.199 15 K HN 0.422 nan 8.250 nan 0.000 0.598 16 P HA -0.050 nan 4.420 nan 0.000 0.266 16 P C -0.855 176.414 177.300 -0.053 0.000 1.193 16 P CA -0.085 62.828 63.100 -0.313 0.000 0.770 16 P CB 0.563 32.081 31.700 -0.304 0.000 0.836 17 K N 2.674 123.037 120.400 -0.062 0.000 2.379 17 K HA 0.134 4.452 4.320 -0.003 0.000 0.284 17 K C 0.643 177.188 176.600 -0.092 0.000 1.044 17 K CA -0.043 56.217 56.287 -0.046 0.000 0.974 17 K CB 0.131 32.595 32.500 -0.059 0.000 0.962 17 K HN 0.401 nan 8.250 nan 0.000 0.474 18 K N 0.834 121.149 120.400 -0.140 0.000 2.559 18 K HA -0.085 4.233 4.320 -0.003 0.000 0.279 18 K C 0.910 177.374 176.600 -0.226 0.000 0.967 18 K CA 0.830 56.946 56.287 -0.285 0.000 1.000 18 K CB 0.136 32.430 32.500 -0.344 0.000 0.890 18 K HN 0.683 nan 8.250 nan 0.000 0.501 19 T N -1.877 112.526 114.554 -0.250 0.000 3.085 19 T HA 0.251 4.599 4.350 -0.003 0.000 0.264 19 T C 0.490 175.037 174.700 -0.255 0.000 1.019 19 T CA -0.516 61.467 62.100 -0.196 0.000 0.910 19 T CB 0.438 69.228 68.868 -0.129 0.000 1.059 19 T HN 0.537 nan 8.240 nan 0.000 0.542 20 A N 1.941 124.538 122.820 -0.372 0.000 2.511 20 A HA 0.580 4.898 4.320 -0.003 0.000 0.242 20 A C 0.451 177.879 177.584 -0.259 0.000 1.069 20 A CA -0.300 51.468 52.037 -0.449 0.000 0.763 20 A CB 0.152 18.643 19.000 -0.848 0.000 1.001 20 A HN 0.395 nan 8.150 nan 0.000 0.498 21 R N 2.121 122.484 120.500 -0.227 0.000 2.543 21 R HA 0.409 4.747 4.340 -0.003 0.000 0.268 21 R C -1.742 174.591 176.300 0.055 0.000 1.067 21 R CA -1.885 54.158 56.100 -0.096 0.000 1.142 21 R CB -0.205 30.032 30.300 -0.105 0.000 1.110 21 R HN 0.436 nan 8.270 nan 0.000 0.549 22 P HA -0.170 nan 4.420 nan 0.000 0.217 22 P C -0.046 177.361 177.300 0.177 0.000 1.151 22 P CA 1.456 64.619 63.100 0.105 0.000 0.849 22 P CB 0.145 31.890 31.700 0.076 0.000 0.787 23 D N -2.003 118.527 120.400 0.218 0.000 2.336 23 D HA -0.040 4.598 4.640 -0.003 0.000 0.228 23 D C 1.441 177.971 176.300 0.384 0.000 1.120 23 D CA -0.479 53.674 54.000 0.255 0.000 0.839 23 D CB -0.945 39.974 40.800 0.198 0.000 0.932 23 D HN 0.112 nan 8.370 nan 0.000 0.509 24 F N 3.214 123.324 119.950 0.267 0.000 2.011 24 F HA -0.309 4.216 4.527 -0.003 0.000 0.296 24 F C 2.469 178.569 175.800 0.500 0.000 1.144 24 F CA 2.865 61.068 58.000 0.338 0.000 1.185 24 F CB -0.562 38.513 39.000 0.126 0.000 0.961 24 F HN 0.075 nan 8.300 nan 0.000 0.485 25 S N -0.945 115.162 115.700 0.677 0.000 2.419 25 S HA -0.243 4.226 4.470 -0.003 0.000 0.235 25 S C 1.694 176.497 174.600 0.339 0.000 1.019 25 S CA 1.559 60.170 58.200 0.685 0.000 0.982 25 S CB -0.880 62.728 63.200 0.681 0.000 0.789 25 S HN 0.579 nan 8.310 nan 0.000 0.490 26 D N 0.711 121.261 120.400 0.250 0.000 2.117 26 D HA -0.003 4.635 4.640 -0.003 0.000 0.198 26 D C 1.512 177.843 176.300 0.051 0.000 0.982 26 D CA 0.953 55.032 54.000 0.131 0.000 0.828 26 D CB -0.302 40.571 40.800 0.122 0.000 0.967 26 D HN 0.387 nan 8.370 nan 0.000 0.464 27 F N -0.398 119.472 119.950 -0.134 0.000 2.095 27 F HA -0.171 4.355 4.527 -0.003 0.000 0.298 27 F C 1.566 177.096 175.800 -0.449 0.000 1.104 27 F CA 1.559 59.322 58.000 -0.394 0.000 1.232 27 F CB -0.650 37.937 39.000 -0.688 0.000 0.987 27 F HN 0.094 nan 8.300 nan 0.000 0.475 28 W N 1.017 122.121 121.300 -0.327 0.000 2.418 28 W HA -0.073 4.586 4.660 -0.003 0.000 0.292 28 W C 2.677 179.034 176.519 -0.269 0.000 1.213 28 W CA 1.229 58.346 57.345 -0.380 0.000 1.283 28 W CB -0.458 28.951 29.460 -0.085 0.000 1.119 28 W HN -0.060 nan 8.180 nan 0.000 0.542 29 K N 1.380 121.800 120.400 0.034 0.000 2.063 29 K HA -0.236 4.082 4.320 -0.003 0.000 0.208 29 K C 1.670 178.227 176.600 -0.072 0.000 1.048 29 K CA 1.760 58.038 56.287 -0.014 0.000 0.928 29 K CB -0.194 32.305 32.500 -0.002 0.000 0.713 29 K HN 0.111 nan 8.250 nan 0.000 0.442 30 K N 0.151 120.468 120.400 -0.137 0.000 2.025 30 K HA -0.034 4.284 4.320 -0.003 0.000 0.207 30 K C 2.285 178.772 176.600 -0.188 0.000 1.049 30 K CA 1.548 57.749 56.287 -0.145 0.000 0.933 30 K CB -0.071 32.337 32.500 -0.154 0.000 0.714 30 K HN 0.051 nan 8.250 nan 0.000 0.438 31 S N 1.746 117.221 115.700 -0.375 0.000 2.370 31 S HA -0.122 4.346 4.470 -0.003 0.000 0.226 31 S C 1.964 176.471 174.600 -0.155 0.000 1.033 31 S CA 1.184 59.146 58.200 -0.396 0.000 1.011 31 S CB -0.321 62.429 63.200 -0.750 0.000 0.852 31 S HN 0.184 nan 8.310 nan 0.000 0.457 32 L N 1.009 122.190 121.223 -0.071 0.000 2.083 32 L HA -0.136 4.202 4.340 -0.003 0.000 0.209 32 L C 2.740 179.602 176.870 -0.012 0.000 1.083 32 L CA 1.236 56.068 54.840 -0.013 0.000 0.752 32 L CB -0.456 41.601 42.059 -0.002 0.000 0.899 32 L HN 0.256 nan 8.230 nan 0.000 0.433 33 E N 0.748 120.932 120.200 -0.027 0.000 2.047 33 E HA -0.216 4.132 4.350 -0.003 0.000 0.191 33 E C 1.971 178.579 176.600 0.013 0.000 0.987 33 E CA 1.464 57.856 56.400 -0.012 0.000 0.799 33 E CB -0.036 29.651 29.700 -0.022 0.000 0.752 33 E HN 0.396 nan 8.360 nan 0.000 0.449 34 E N -0.089 120.131 120.200 0.033 0.000 2.118 34 E HA -0.199 4.149 4.350 -0.003 0.000 0.195 34 E C 2.116 178.785 176.600 0.115 0.000 0.992 34 E CA 1.106 57.560 56.400 0.090 0.000 0.804 34 E CB -0.272 29.552 29.700 0.207 0.000 0.741 34 E HN 0.228 nan 8.360 nan 0.000 0.458 35 L N 1.617 122.922 121.223 0.137 0.000 2.017 35 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 35 L C 2.385 179.285 176.870 0.051 0.000 1.073 35 L CA 1.763 56.683 54.840 0.133 0.000 0.745 35 L CB -0.399 41.720 42.059 0.100 0.000 0.894 35 L HN -0.076 nan 8.230 nan 0.000 0.432 36 R N -0.431 120.085 120.500 0.026 0.000 2.152 36 R HA -0.177 4.161 4.340 -0.003 0.000 0.232 36 R C 1.930 178.233 176.300 0.006 0.000 1.117 36 R CA 1.587 57.691 56.100 0.006 0.000 0.981 36 R CB -0.237 30.060 30.300 -0.004 0.000 0.870 36 R HN 0.611 nan 8.270 nan 0.000 0.451 37 Q N -0.023 119.781 119.800 0.007 0.000 2.515 37 Q HA 0.051 4.389 4.340 -0.003 0.000 0.212 37 Q C -0.404 175.598 176.000 0.004 0.000 0.970 37 Q CA 0.176 55.983 55.803 0.007 0.000 0.941 37 Q CB 0.629 29.370 28.738 0.006 0.000 0.998 37 Q HN 0.067 nan 8.270 nan 0.000 0.518 38 V N 1.791 121.696 119.914 -0.014 0.000 2.384 38 V HA 0.135 4.254 4.120 -0.003 0.000 0.287 38 V C -0.002 176.111 176.094 0.032 0.000 1.020 38 V CA -0.825 61.466 62.300 -0.015 0.000 0.850 38 V CB 1.765 33.513 31.823 -0.125 0.000 0.987 38 V HN 0.076 nan 8.190 nan 0.000 0.436 39 E N 2.842 123.080 120.200 0.062 0.000 2.299 39 E HA 0.215 4.563 4.350 -0.003 0.000 0.272 39 E C 1.109 177.746 176.600 0.061 0.000 1.043 39 E CA 0.322 56.752 56.400 0.050 0.000 0.895 39 E CB 1.707 31.437 29.700 0.051 0.000 1.011 39 E HN 0.772 nan 8.360 nan 0.000 0.432 40 A N 4.411 127.255 122.820 0.040 0.000 1.865 40 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 40 A C 0.691 178.326 177.584 0.085 0.000 1.191 40 A CA 1.503 53.576 52.037 0.060 0.000 0.623 40 A CB -0.481 18.500 19.000 -0.032 0.000 0.826 40 A HN 0.869 nan 8.150 nan 0.000 0.444 41 E N -0.859 119.371 120.200 0.049 0.000 2.269 41 E HA -0.154 4.194 4.350 -0.003 0.000 0.223 41 E C -2.105 174.536 176.600 0.067 0.000 1.244 41 E CA 0.265 56.696 56.400 0.051 0.000 0.713 41 E CB -1.759 27.973 29.700 0.053 0.000 1.178 41 E HN 0.668 nan 8.360 nan 0.000 0.370 42 P HA -0.054 nan 4.420 nan 0.000 0.269 42 P C -0.053 177.290 177.300 0.071 0.000 1.217 42 P CA 0.534 63.688 63.100 0.090 0.000 0.783 42 P CB 0.937 32.671 31.700 0.057 0.000 0.898 43 T N -0.781 113.814 114.554 0.069 0.000 2.933 43 T HA 0.576 4.924 4.350 -0.003 0.000 0.305 43 T C -0.903 173.824 174.700 0.045 0.000 1.092 43 T CA -0.872 61.258 62.100 0.049 0.000 1.008 43 T CB 0.961 69.858 68.868 0.049 0.000 1.102 43 T HN 0.116 nan 8.240 nan 0.000 0.469 44 L N 1.976 123.213 121.223 0.024 0.000 2.362 44 L HA 0.709 5.047 4.340 -0.003 0.000 0.271 44 L C -0.102 176.846 176.870 0.129 0.000 1.002 44 L CA -0.512 54.347 54.840 0.033 0.000 0.818 44 L CB 1.637 43.599 42.059 -0.161 0.000 1.298 44 L HN 1.032 nan 8.230 nan 0.000 0.420 45 E N 1.349 121.703 120.200 0.257 0.000 2.274 45 E HA 0.315 4.663 4.350 -0.003 0.000 0.269 45 E C -0.680 176.159 176.600 0.399 0.000 0.891 45 E CA -0.425 56.139 56.400 0.274 0.000 0.784 45 E CB 1.792 31.612 29.700 0.200 0.000 1.225 45 E HN 0.656 nan 8.360 nan 0.000 0.412 46 S N 3.454 119.362 115.700 0.346 0.000 2.558 46 S HA 0.044 4.512 4.470 -0.003 0.000 0.288 46 S C -0.522 174.201 174.600 0.206 0.000 1.318 46 S CA -0.187 58.117 58.200 0.174 0.000 1.056 46 S CB 0.353 63.599 63.200 0.078 0.000 0.853 46 S HN 0.527 nan 8.310 nan 0.000 0.505 47 Y N 1.068 121.360 120.300 -0.013 0.000 2.354 47 Y HA 0.329 4.877 4.550 -0.003 0.000 0.330 47 Y C -1.031 174.882 175.900 0.023 0.000 1.011 47 Y CA -1.032 57.114 58.100 0.076 0.000 1.099 47 Y CB 1.369 39.955 38.460 0.210 0.000 1.179 47 Y HN 0.731 nan 8.280 nan 0.000 0.442 48 D N 5.086 125.274 120.400 -0.354 0.000 2.351 48 D HA 0.111 4.750 4.640 -0.003 0.000 0.251 48 D C -1.300 174.917 176.300 -0.137 0.000 1.137 48 D CA 0.880 54.752 54.000 -0.214 0.000 0.879 48 D CB 1.050 41.724 40.800 -0.211 0.000 1.181 48 D HN 0.581 nan 8.370 nan 0.000 0.448 49 Y N 2.225 122.451 120.300 -0.124 0.000 2.479 49 Y HA 0.218 4.766 4.550 -0.003 0.000 0.338 49 Y C -2.212 173.658 175.900 -0.049 0.000 1.055 49 Y CA -1.877 56.187 58.100 -0.059 0.000 1.023 49 Y CB 2.196 40.655 38.460 -0.002 0.000 1.287 49 Y HN 0.165 nan 8.280 nan 0.000 0.447 50 P HA 0.073 nan 4.420 nan 0.000 0.235 50 P C -0.877 176.401 177.300 -0.036 0.000 1.720 50 P CA 0.618 63.587 63.100 -0.219 0.000 1.003 50 P CB 0.122 31.634 31.700 -0.313 0.000 1.968 51 V N 0.694 120.698 119.914 0.150 0.000 2.962 51 V HA 0.507 4.625 4.120 -0.003 0.000 0.313 51 V C -0.858 175.277 176.094 0.068 0.000 1.099 51 V CA -1.113 61.289 62.300 0.170 0.000 0.971 51 V CB 3.067 35.063 31.823 0.289 0.000 1.028 51 V HN 0.161 nan 8.190 nan 0.000 0.430 52 K N 3.436 123.856 120.400 0.033 0.000 2.345 52 K HA 0.651 4.969 4.320 -0.003 0.000 0.255 52 K C 0.415 177.011 176.600 -0.006 0.000 0.934 52 K CA 0.292 56.583 56.287 0.006 0.000 0.801 52 K CB 1.411 33.909 32.500 -0.004 0.000 1.137 52 K HN 1.481 nan 8.250 nan 0.000 0.424 53 G N 1.462 110.254 108.800 -0.013 0.000 2.176 53 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.232 53 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.232 53 G C -0.660 174.217 174.900 -0.039 0.000 0.986 53 G CA 0.021 45.106 45.100 -0.025 0.000 0.643 53 G HN 0.505 nan 8.290 nan 0.000 0.522 54 V N 0.699 120.591 119.914 -0.037 0.000 2.808 54 V HA 0.629 4.747 4.120 -0.003 0.000 0.308 54 V C -0.631 175.421 176.094 -0.070 0.000 1.099 54 V CA -1.395 60.868 62.300 -0.060 0.000 0.920 54 V CB 2.125 33.908 31.823 -0.066 0.000 1.014 54 V HN 0.151 nan 8.190 nan 0.000 0.425 55 K N 2.738 123.084 120.400 -0.089 0.000 2.185 55 K HA 0.725 5.043 4.320 -0.003 0.000 0.269 55 K C -0.985 175.463 176.600 -0.254 0.000 0.987 55 K CA -0.461 55.725 56.287 -0.168 0.000 0.865 55 K CB 2.157 34.618 32.500 -0.065 0.000 1.090 55 K HN 0.432 nan 8.250 nan 0.000 0.450 56 V N 4.331 124.017 119.914 -0.380 0.000 2.555 56 V HA 0.489 4.607 4.120 -0.003 0.000 0.302 56 V C -1.049 174.859 176.094 -0.311 0.000 1.038 56 V CA -0.841 61.328 62.300 -0.218 0.000 0.887 56 V CB 1.027 32.822 31.823 -0.047 0.000 0.991 56 V HN 0.607 nan 8.190 nan 0.000 0.434 57 Y N 2.220 122.664 120.300 0.240 0.000 2.638 57 Y HA 0.798 5.347 4.550 -0.003 0.000 0.339 57 Y C -0.090 176.016 175.900 0.344 0.000 1.084 57 Y CA -1.237 57.044 58.100 0.302 0.000 1.068 57 Y CB 1.608 40.228 38.460 0.267 0.000 1.294 57 Y HN 0.512 nan 8.280 nan 0.000 0.480 58 R N 1.713 122.464 120.500 0.420 0.000 2.387 58 R HA 0.681 5.019 4.340 -0.003 0.000 0.314 58 R C -2.161 174.258 176.300 0.198 0.000 0.958 58 R CA -0.677 55.521 56.100 0.164 0.000 0.846 58 R CB 0.975 31.310 30.300 0.058 0.000 1.147 58 R HN 0.654 nan 8.270 nan 0.000 0.447 59 L N 3.729 125.060 121.223 0.181 0.000 2.356 59 L HA 0.708 5.046 4.340 -0.003 0.000 0.277 59 L C -1.008 175.917 176.870 0.091 0.000 0.996 59 L CA 0.081 54.990 54.840 0.115 0.000 0.822 59 L CB 2.119 44.174 42.059 -0.007 0.000 1.256 59 L HN 0.892 nan 8.230 nan 0.000 0.413 60 T N 1.559 116.148 114.554 0.059 0.000 2.916 60 T HA 0.859 5.207 4.350 -0.003 0.000 0.292 60 T C -0.905 173.842 174.700 0.079 0.000 1.055 60 T CA -0.452 61.647 62.100 -0.001 0.000 1.009 60 T CB 1.695 70.548 68.868 -0.026 0.000 1.118 60 T HN 0.812 nan 8.240 nan 0.000 0.497 61 Y N -1.402 118.890 120.300 -0.013 0.000 2.604 61 Y HA 0.625 5.174 4.550 -0.002 0.000 0.331 61 Y C -1.055 174.848 175.900 0.006 0.000 1.158 61 Y CA -1.497 56.589 58.100 -0.025 0.000 1.056 61 Y CB 0.875 39.288 38.460 -0.078 0.000 1.330 61 Y HN 0.537 nan 8.280 nan 0.000 0.457 62 Q N 1.942 121.857 119.800 0.191 0.000 2.299 62 Q HA 0.607 4.945 4.340 -0.003 0.000 0.246 62 Q C -0.594 175.528 176.000 0.203 0.000 0.935 62 Q CA -0.152 55.726 55.803 0.124 0.000 0.887 62 Q CB 1.923 30.734 28.738 0.121 0.000 1.223 62 Q HN 0.848 nan 8.270 nan 0.000 0.439 63 S N 0.563 116.331 115.700 0.114 0.000 2.840 63 S HA 0.499 4.967 4.470 -0.003 0.000 0.307 63 S C -1.093 173.552 174.600 0.075 0.000 1.180 63 S CA -0.728 57.566 58.200 0.157 0.000 0.846 63 S CB 0.397 63.734 63.200 0.228 0.000 1.233 63 S HN 0.468 nan 8.310 nan 0.000 0.548 64 F N 2.350 122.285 119.950 -0.025 0.000 2.568 64 F HA 0.312 4.837 4.527 -0.003 0.000 0.394 64 F C 1.563 177.306 175.800 -0.094 0.000 1.032 64 F CA 1.855 59.813 58.000 -0.071 0.000 1.242 64 F CB -0.225 38.764 39.000 -0.018 0.000 0.966 64 F HN 0.935 nan 8.300 nan 0.000 0.560 65 G N 5.163 113.428 108.800 -0.892 0.000 2.166 65 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.260 65 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.260 65 G C 0.280 175.034 174.900 -0.243 0.000 0.986 65 G CA 0.316 45.027 45.100 -0.648 0.000 0.683 65 G HN 1.507 nan 8.290 nan 0.000 0.527 66 H N -1.419 117.568 119.070 -0.137 0.000 2.886 66 H HA -0.158 4.396 4.556 -0.003 0.000 0.294 66 H C 0.637 175.935 175.328 -0.050 0.000 1.246 66 H CA 1.158 57.166 56.048 -0.066 0.000 1.142 66 H CB -1.896 27.824 29.762 -0.069 0.000 1.358 66 H HN 0.597 nan 8.280 nan 0.000 0.406 67 S N 0.606 116.315 115.700 0.015 0.000 2.562 67 S HA 0.274 4.742 4.470 -0.003 0.000 0.275 67 S C 0.807 175.392 174.600 -0.026 0.000 1.281 67 S CA -0.731 57.471 58.200 0.003 0.000 1.045 67 S CB 2.262 65.463 63.200 0.001 0.000 0.962 67 S HN 0.290 nan 8.310 nan 0.000 0.503 68 K N 3.551 123.925 120.400 -0.044 0.000 2.262 68 K HA 0.273 4.591 4.320 -0.003 0.000 0.282 68 K C -0.814 175.684 176.600 -0.169 0.000 1.066 68 K CA -0.446 55.784 56.287 -0.094 0.000 0.901 68 K CB 0.192 32.660 32.500 -0.053 0.000 1.089 68 K HN 0.399 nan 8.250 nan 0.000 0.476 69 I N 3.734 124.088 120.570 -0.361 0.000 2.385 69 I HA 0.257 4.425 4.170 -0.003 0.000 0.294 69 I C 0.547 176.470 176.117 -0.324 0.000 0.988 69 I CA -0.339 60.709 61.300 -0.420 0.000 1.265 69 I CB 1.328 38.875 38.000 -0.755 0.000 1.388 69 I HN 0.718 nan 8.210 nan 0.000 0.480 70 E N 2.670 122.797 120.200 -0.121 0.000 2.285 70 E HA 0.833 5.181 4.350 -0.003 0.000 0.254 70 E C -0.311 176.347 176.600 0.098 0.000 1.011 70 E CA -0.936 55.446 56.400 -0.032 0.000 0.873 70 E CB 2.355 31.996 29.700 -0.099 0.000 1.229 70 E HN 0.829 nan 8.360 nan 0.000 0.422 71 G N 0.071 108.899 108.800 0.046 0.000 2.352 71 G HA2 0.162 4.120 3.960 -0.003 0.000 0.303 71 G HA3 0.162 4.120 3.960 -0.003 0.000 0.303 71 G C -1.626 173.324 174.900 0.084 0.000 1.593 71 G CA -1.055 44.040 45.100 -0.010 0.000 0.963 71 G HN 0.270 nan 8.290 nan 0.000 0.685 72 F N 0.382 120.406 119.950 0.122 0.000 2.375 72 F HA 0.628 5.153 4.527 -0.003 0.000 0.333 72 F C 0.110 176.169 175.800 0.431 0.000 1.104 72 F CA -0.236 57.862 58.000 0.164 0.000 1.149 72 F CB 1.553 40.529 39.000 -0.040 0.000 1.190 72 F HN 0.503 nan 8.300 nan 0.000 0.533 73 Y N 2.641 123.246 120.300 0.509 0.000 2.327 73 Y HA 0.680 5.228 4.550 -0.004 0.000 0.325 73 Y C -1.051 175.078 175.900 0.383 0.000 0.999 73 Y CA -1.490 56.891 58.100 0.468 0.000 1.195 73 Y CB 0.869 39.577 38.460 0.414 0.000 1.132 73 Y HN 0.620 nan 8.280 nan 0.000 0.455 74 A N 5.462 128.250 122.820 -0.054 0.000 2.330 74 A HA 0.869 5.187 4.320 -0.003 0.000 0.327 74 A C -1.667 175.734 177.584 -0.306 0.000 1.155 74 A CA -0.618 51.326 52.037 -0.155 0.000 0.803 74 A CB 1.111 20.067 19.000 -0.073 0.000 1.208 74 A HN 0.527 nan 8.150 nan 0.000 0.477 75 V N 3.035 122.798 119.914 -0.253 0.000 2.789 75 V HA 0.412 4.530 4.120 -0.003 0.000 0.311 75 V C -2.626 173.352 176.094 -0.193 0.000 1.073 75 V CA -1.974 60.189 62.300 -0.229 0.000 0.921 75 V CB 2.071 33.783 31.823 -0.185 0.000 1.009 75 V HN 0.772 nan 8.190 nan 0.000 0.426 76 P HA 0.072 nan 4.420 nan 0.000 0.264 76 P C -0.636 176.524 177.300 -0.232 0.000 1.193 76 P CA 0.067 62.971 63.100 -0.328 0.000 0.763 76 P CB 0.286 31.654 31.700 -0.553 0.000 0.810 77 D N 4.126 124.467 120.400 -0.098 0.000 2.498 77 D HA 0.076 4.714 4.640 -0.003 0.000 0.229 77 D C -0.255 176.057 176.300 0.021 0.000 1.188 77 D CA 0.279 54.267 54.000 -0.019 0.000 1.028 77 D CB -0.355 40.436 40.800 -0.014 0.000 1.087 77 D HN 0.329 nan 8.370 nan 0.000 0.510 78 Q N -0.108 119.746 119.800 0.089 0.000 2.900 78 Q HA 0.194 4.532 4.340 -0.003 0.000 0.297 78 Q C -1.033 175.106 176.000 0.232 0.000 0.889 78 Q CA -1.224 54.661 55.803 0.136 0.000 0.777 78 Q CB -0.299 28.511 28.738 0.119 0.000 1.518 78 Q HN 0.171 nan 8.270 nan 0.000 0.430 79 T N -0.858 113.769 114.554 0.122 0.000 2.902 79 T HA 0.494 4.843 4.350 -0.003 0.000 0.301 79 T C 0.604 175.239 174.700 -0.110 0.000 1.012 79 T CA 0.437 62.557 62.100 0.033 0.000 1.151 79 T CB 0.698 69.568 68.868 0.004 0.000 0.946 79 T HN 0.752 nan 8.240 nan 0.000 0.542 80 G N 3.159 111.742 108.800 -0.363 0.000 2.945 80 G HA2 0.646 4.604 3.960 -0.003 0.000 0.156 80 G HA3 0.646 4.604 3.960 -0.003 0.000 0.156 80 G C -2.354 172.357 174.900 -0.315 0.000 1.375 80 G CA -1.298 43.330 45.100 -0.787 0.000 1.039 80 G HN 0.693 nan 8.290 nan 0.000 0.586 81 P HA 0.285 nan 4.420 nan 0.000 0.276 81 P C -0.630 176.503 177.300 -0.279 0.000 1.230 81 P CA -0.007 62.944 63.100 -0.247 0.000 0.776 81 P CB 0.588 32.241 31.700 -0.078 0.000 0.888 82 H N 2.574 121.676 119.070 0.055 0.000 2.496 82 H HA 0.309 4.864 4.556 -0.002 0.000 0.342 82 H C -2.086 173.288 175.328 0.076 0.000 1.170 82 H CA -2.016 54.060 56.048 0.047 0.000 1.274 82 H CB 0.326 30.118 29.762 0.051 0.000 1.538 82 H HN 0.341 nan 8.280 nan 0.000 0.542 83 P HA 0.295 nan 4.420 nan 0.000 0.274 83 P C -0.953 176.527 177.300 0.300 0.000 1.237 83 P CA -0.395 62.832 63.100 0.211 0.000 0.793 83 P CB 1.096 32.922 31.700 0.209 0.000 0.977 84 A N 1.947 124.917 122.820 0.251 0.000 2.454 84 A HA 0.789 5.107 4.320 -0.003 0.000 0.302 84 A C -1.132 176.512 177.584 0.099 0.000 1.079 84 A CA -0.813 51.361 52.037 0.227 0.000 0.731 84 A CB 1.157 20.276 19.000 0.198 0.000 1.299 84 A HN 0.470 nan 8.150 nan 0.000 0.413 85 L N 1.140 122.381 121.223 0.030 0.000 2.408 85 L HA 0.576 4.915 4.340 -0.003 0.000 0.268 85 L C -1.102 175.682 176.870 -0.143 0.000 0.986 85 L CA -1.001 53.734 54.840 -0.175 0.000 0.820 85 L CB 2.237 44.008 42.059 -0.479 0.000 1.303 85 L HN 0.426 nan 8.230 nan 0.000 0.411 86 V N 3.031 122.811 119.914 -0.223 0.000 2.347 86 V HA 0.439 4.557 4.120 -0.003 0.000 0.280 86 V C -0.023 175.681 176.094 -0.650 0.000 1.021 86 V CA -0.541 61.560 62.300 -0.333 0.000 0.847 86 V CB 1.566 33.218 31.823 -0.285 0.000 0.990 86 V HN 0.687 nan 8.190 nan 0.000 0.444 87 R N 4.478 124.587 120.500 -0.651 0.000 2.346 87 R HA 0.624 4.962 4.340 -0.003 0.000 0.311 87 R C -1.600 174.298 176.300 -0.669 0.000 0.983 87 R CA -0.416 55.344 56.100 -0.568 0.000 0.880 87 R CB 1.000 31.115 30.300 -0.310 0.000 1.100 87 R HN 0.514 nan 8.270 nan 0.000 0.453 88 F N 3.434 123.341 119.950 -0.072 0.000 2.469 88 F HA 0.300 4.825 4.527 -0.003 0.000 0.332 88 F C 0.368 176.152 175.800 -0.027 0.000 1.103 88 F CA -0.920 57.026 58.000 -0.091 0.000 0.979 88 F CB 1.355 40.296 39.000 -0.098 0.000 1.137 88 F HN 0.672 nan 8.300 nan 0.000 0.463 89 H N 0.142 119.328 119.070 0.193 0.000 2.495 89 H HA 0.721 5.276 4.556 -0.003 0.000 0.350 89 H C 0.309 175.748 175.328 0.185 0.000 1.202 89 H CA -1.001 55.142 56.048 0.158 0.000 1.322 89 H CB 0.443 30.270 29.762 0.109 0.000 1.544 89 H HN 0.728 nan 8.280 nan 0.000 0.565 90 G N -0.435 108.599 108.800 0.390 0.000 2.634 90 G HA2 0.070 4.028 3.960 -0.003 0.000 0.255 90 G HA3 0.070 4.028 3.960 -0.003 0.000 0.255 90 G C -1.024 174.117 174.900 0.402 0.000 1.205 90 G CA -0.720 44.588 45.100 0.347 0.000 0.884 90 G HN 0.749 nan 8.290 nan 0.000 0.549 91 Y N 0.859 121.269 120.300 0.183 0.000 2.770 91 Y HA -0.054 4.494 4.550 -0.003 0.000 0.342 91 Y C 1.386 177.393 175.900 0.178 0.000 1.221 91 Y CA 1.046 59.240 58.100 0.157 0.000 1.560 91 Y CB -0.006 38.486 38.460 0.053 0.000 1.213 91 Y HN 0.836 nan 8.280 nan 0.000 0.525 92 N N 2.866 121.447 118.700 -0.198 0.000 2.693 92 N HA -0.266 4.472 4.740 -0.003 0.000 0.249 92 N C -0.623 174.911 175.510 0.039 0.000 1.119 92 N CA 1.160 54.145 53.050 -0.109 0.000 0.717 92 N CB -1.118 37.375 38.487 0.010 0.000 1.071 92 N HN 0.697 nan 8.380 nan 0.000 0.555 93 A N -1.006 121.889 122.820 0.124 0.000 2.713 93 A HA 0.483 4.802 4.320 -0.003 0.000 0.296 93 A C 0.359 178.056 177.584 0.189 0.000 1.255 93 A CA 0.253 52.429 52.037 0.231 0.000 0.955 93 A CB 0.312 19.490 19.000 0.297 0.000 1.149 93 A HN 0.346 nan 8.150 nan 0.000 0.538 94 S N 0.133 115.773 115.700 -0.100 0.000 2.456 94 S HA 0.680 5.148 4.470 -0.003 0.000 0.316 94 S C -1.472 173.074 174.600 -0.090 0.000 1.089 94 S CA -0.261 57.825 58.200 -0.190 0.000 1.101 94 S CB 0.198 62.913 63.200 -0.809 0.000 0.995 94 S HN 0.298 nan 8.310 nan 0.000 0.468 95 Y N 2.445 122.714 120.300 -0.052 0.000 2.341 95 Y HA 0.323 4.871 4.550 -0.003 0.000 0.338 95 Y C 0.414 176.326 175.900 0.020 0.000 0.965 95 Y CA -1.105 56.995 58.100 -0.000 0.000 1.108 95 Y CB 1.143 39.623 38.460 0.034 0.000 1.180 95 Y HN 0.668 nan 8.280 nan 0.000 0.458 96 D N 2.442 122.932 120.400 0.150 0.000 2.708 96 D HA -0.176 4.462 4.640 -0.003 0.000 0.236 96 D C 1.319 177.729 176.300 0.183 0.000 1.146 96 D CA 1.752 55.842 54.000 0.149 0.000 0.662 96 D CB -1.052 39.828 40.800 0.134 0.000 1.059 96 D HN 1.097 nan 8.370 nan 0.000 0.428 97 G N -0.840 108.042 108.800 0.137 0.000 2.269 97 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.277 97 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.277 97 G C 1.148 176.153 174.900 0.175 0.000 1.008 97 G CA 1.016 46.215 45.100 0.165 0.000 0.774 97 G HN 1.624 nan 8.290 nan 0.000 0.511 98 G N -0.739 108.122 108.800 0.102 0.000 2.390 98 G HA2 -0.307 3.652 3.960 -0.003 0.000 0.299 98 G HA3 -0.307 3.652 3.960 -0.003 0.000 0.299 98 G C 1.177 176.076 174.900 -0.001 0.000 1.002 98 G CA 0.871 46.017 45.100 0.076 0.000 0.979 98 G HN 1.521 nan 8.290 nan 0.000 0.513 99 I N -0.814 119.647 120.570 -0.182 0.000 2.208 99 I HA -0.230 3.938 4.170 -0.003 0.000 0.245 99 I C 2.518 178.409 176.117 -0.377 0.000 1.097 99 I CA 1.789 62.809 61.300 -0.466 0.000 1.363 99 I CB -0.072 37.342 38.000 -0.977 0.000 1.051 99 I HN 0.453 nan 8.210 nan 0.000 0.413 100 H N 0.673 119.708 119.070 -0.058 0.000 2.387 100 H HA -0.162 4.392 4.556 -0.003 0.000 0.299 100 H C 1.772 177.073 175.328 -0.046 0.000 1.099 100 H CA 1.663 57.703 56.048 -0.012 0.000 1.315 100 H CB -0.473 29.321 29.762 0.053 0.000 1.380 100 H HN 0.499 nan 8.280 nan 0.000 0.513 101 D N 0.585 121.037 120.400 0.086 0.000 2.103 101 D HA -0.093 4.545 4.640 -0.003 0.000 0.199 101 D C 2.358 178.749 176.300 0.152 0.000 0.978 101 D CA 0.361 54.407 54.000 0.076 0.000 0.829 101 D CB 0.177 41.065 40.800 0.147 0.000 0.981 101 D HN 0.195 nan 8.370 nan 0.000 0.464 102 I N 1.390 122.045 120.570 0.142 0.000 2.091 102 I HA -0.216 3.952 4.170 -0.003 0.000 0.239 102 I C 2.708 178.887 176.117 0.104 0.000 1.061 102 I CA 0.872 62.275 61.300 0.173 0.000 1.317 102 I CB -1.403 36.644 38.000 0.078 0.000 1.031 102 I HN -0.093 nan 8.210 nan 0.000 0.401 103 V N 1.694 121.551 119.914 -0.095 0.000 2.392 103 V HA -0.262 3.856 4.120 -0.003 0.000 0.249 103 V C 2.299 178.377 176.094 -0.026 0.000 1.059 103 V CA 1.790 63.989 62.300 -0.167 0.000 1.051 103 V CB -0.881 30.643 31.823 -0.499 0.000 0.658 103 V HN 0.440 nan 8.190 nan 0.000 0.455 104 N N -1.110 117.588 118.700 -0.003 0.000 2.244 104 N HA -0.162 4.576 4.740 -0.003 0.000 0.183 104 N C 1.597 177.181 175.510 0.124 0.000 1.016 104 N CA 1.409 54.459 53.050 0.001 0.000 0.866 104 N CB -0.336 38.097 38.487 -0.089 0.000 0.980 104 N HN 0.626 nan 8.380 nan 0.000 0.430 105 W N 1.717 123.117 121.300 0.165 0.000 2.358 105 W HA -0.047 4.611 4.660 -0.003 0.000 0.303 105 W C 2.540 179.219 176.519 0.268 0.000 1.208 105 W CA 1.189 58.665 57.345 0.217 0.000 1.274 105 W CB -0.271 29.243 29.460 0.091 0.000 1.138 105 W HN 0.039 nan 8.180 nan 0.000 0.515 106 A N 0.015 123.050 122.820 0.359 0.000 1.908 106 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 106 A C 1.880 179.527 177.584 0.105 0.000 1.181 106 A CA 1.407 53.554 52.037 0.182 0.000 0.627 106 A CB -1.049 17.977 19.000 0.043 0.000 0.818 106 A HN 0.318 nan 8.150 nan 0.000 0.445 107 L N -1.121 120.145 121.223 0.072 0.000 2.456 107 L HA -0.125 4.213 4.340 -0.003 0.000 0.224 107 L C 1.930 178.752 176.870 -0.080 0.000 1.148 107 L CA 0.676 55.495 54.840 -0.036 0.000 0.825 107 L CB -0.452 41.553 42.059 -0.090 0.000 0.937 107 L HN 0.503 nan 8.230 nan 0.000 0.450 108 H N -0.543 118.586 119.070 0.097 0.000 2.539 108 H HA 0.113 4.667 4.556 -0.003 0.000 0.269 108 H C 1.496 176.814 175.328 -0.017 0.000 0.980 108 H CA 0.879 57.001 56.048 0.124 0.000 1.152 108 H CB 0.766 30.723 29.762 0.325 0.000 1.407 108 H HN 0.428 nan 8.280 nan 0.000 0.564 109 G N 0.316 109.127 108.800 0.017 0.000 2.148 109 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.203 109 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.203 109 G C -0.653 174.085 174.900 -0.269 0.000 0.993 109 G CA -0.449 44.539 45.100 -0.186 0.000 0.661 109 G HN 0.281 nan 8.290 nan 0.000 0.518 110 Y N 0.596 120.983 120.300 0.145 0.000 2.377 110 Y HA 0.682 5.230 4.550 -0.003 0.000 0.339 110 Y C 0.639 176.595 175.900 0.094 0.000 1.011 110 Y CA -0.512 57.669 58.100 0.135 0.000 1.093 110 Y CB 1.943 40.497 38.460 0.157 0.000 1.201 110 Y HN 0.424 nan 8.280 nan 0.000 0.455 111 A N 2.789 125.770 122.820 0.267 0.000 2.395 111 A HA 0.522 4.840 4.320 -0.003 0.000 0.286 111 A C -0.213 177.554 177.584 0.305 0.000 1.193 111 A CA -0.112 52.054 52.037 0.215 0.000 0.852 111 A CB -0.473 18.728 19.000 0.334 0.000 1.118 111 A HN 0.705 nan 8.150 nan 0.000 0.524 112 T N 2.538 117.241 114.554 0.250 0.000 2.829 112 T HA 0.560 4.908 4.350 -0.003 0.000 0.280 112 T C -1.071 173.913 174.700 0.475 0.000 0.999 112 T CA -0.144 62.124 62.100 0.279 0.000 0.983 112 T CB 0.955 69.937 68.868 0.190 0.000 0.968 112 T HN 0.496 nan 8.240 nan 0.000 0.446 113 F N 2.126 122.214 119.950 0.230 0.000 2.507 113 F HA 0.646 5.171 4.527 -0.003 0.000 0.328 113 F C 0.100 175.926 175.800 0.042 0.000 1.136 113 F CA -1.156 56.983 58.000 0.232 0.000 0.930 113 F CB 1.233 40.327 39.000 0.157 0.000 1.166 113 F HN 0.652 nan 8.300 nan 0.000 0.436 114 G N 7.637 116.120 108.800 -0.529 0.000 2.696 114 G HA2 0.312 4.270 3.960 -0.003 0.000 0.329 114 G HA3 0.312 4.270 3.960 -0.003 0.000 0.329 114 G C -0.313 174.062 174.900 -0.874 0.000 0.973 114 G CA -0.688 44.090 45.100 -0.536 0.000 1.257 114 G HN 0.780 nan 8.290 nan 0.000 0.456 115 M N 3.074 122.072 119.600 -1.004 0.000 2.238 115 M HA 0.267 4.745 4.480 -0.003 0.000 0.350 115 M C -0.599 175.634 176.300 -0.112 0.000 1.321 115 M CA 0.101 55.055 55.300 -0.577 0.000 1.097 115 M CB 0.403 32.965 32.600 -0.064 0.000 1.713 115 M HN 0.191 nan 8.290 nan 0.000 0.455 116 L N 5.850 127.064 121.223 -0.015 0.000 2.275 116 L HA 0.386 4.724 4.340 -0.003 0.000 0.288 116 L C -0.529 176.409 176.870 0.113 0.000 1.046 116 L CA -1.069 53.858 54.840 0.144 0.000 0.805 116 L CB 1.406 43.488 42.059 0.038 0.000 1.193 116 L HN 0.443 nan 8.230 nan 0.000 0.426 117 V N 3.980 123.988 119.914 0.156 0.000 2.479 117 V HA 0.100 4.218 4.120 -0.003 0.000 0.281 117 V C 0.755 176.807 176.094 -0.070 0.000 1.031 117 V CA -0.583 61.699 62.300 -0.029 0.000 1.038 117 V CB 0.277 32.005 31.823 -0.158 0.000 0.981 117 V HN 0.726 nan 8.190 nan 0.000 0.478 118 R N 4.266 124.712 120.500 -0.090 0.000 3.097 118 R HA -0.089 4.249 4.340 -0.003 0.000 0.253 118 R C 1.488 177.775 176.300 -0.022 0.000 0.766 118 R CA 0.917 56.987 56.100 -0.050 0.000 1.062 118 R CB -0.699 29.556 30.300 -0.074 0.000 0.935 118 R HN 1.239 nan 8.270 nan 0.000 0.388 119 G N 1.927 110.743 108.800 0.027 0.000 2.189 119 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.267 119 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.267 119 G C 0.646 175.565 174.900 0.032 0.000 0.975 119 G CA 0.959 46.131 45.100 0.121 0.000 0.644 119 G HN 0.663 nan 8.290 nan 0.000 0.537 120 Q N -1.091 118.556 119.800 -0.254 0.000 2.263 120 Q HA 0.379 4.717 4.340 -0.003 0.000 0.218 120 Q C 2.755 178.649 176.000 -0.177 0.000 0.992 120 Q CA 0.399 55.964 55.803 -0.397 0.000 0.844 120 Q CB -0.356 28.018 28.738 -0.606 0.000 1.126 120 Q HN 0.382 nan 8.270 nan 0.000 0.547 121 G N -0.320 108.378 108.800 -0.170 0.000 2.484 121 G HA2 0.277 4.235 3.960 -0.003 0.000 0.218 121 G HA3 0.277 4.235 3.960 -0.003 0.000 0.218 121 G C 0.409 175.243 174.900 -0.111 0.000 1.130 121 G CA 0.773 45.724 45.100 -0.247 0.000 0.784 121 G HN 0.507 nan 8.290 nan 0.000 0.543 122 G N -2.158 106.609 108.800 -0.055 0.000 2.336 122 G HA2 0.500 4.458 3.960 -0.003 0.000 0.286 122 G HA3 0.500 4.458 3.960 -0.003 0.000 0.286 122 G C -0.581 174.300 174.900 -0.030 0.000 1.269 122 G CA 0.280 45.353 45.100 -0.046 0.000 0.873 122 G HN 1.043 nan 8.290 nan 0.000 0.494 123 S N -1.303 114.371 115.700 -0.042 0.000 3.377 123 S HA -0.086 4.382 4.470 -0.003 0.000 0.846 123 S C -0.136 174.451 174.600 -0.022 0.000 1.142 123 S CA 0.779 58.951 58.200 -0.047 0.000 1.051 123 S CB -0.322 62.848 63.200 -0.049 0.000 0.704 123 S HN 1.204 nan 8.310 nan 0.000 0.286 124 E N 0.565 120.749 120.200 -0.027 0.000 2.277 124 E HA 0.462 4.810 4.350 -0.003 0.000 0.274 124 E C -0.971 175.637 176.600 0.013 0.000 1.022 124 E CA -0.556 55.843 56.400 -0.001 0.000 0.853 124 E CB 0.935 30.630 29.700 -0.008 0.000 1.086 124 E HN 0.474 nan 8.360 nan 0.000 0.397 125 D N 2.583 123.008 120.400 0.041 0.000 2.440 125 D HA 0.104 4.742 4.640 -0.003 0.000 0.252 125 D C 0.495 176.826 176.300 0.051 0.000 1.180 125 D CA -0.376 53.659 54.000 0.059 0.000 0.894 125 D CB 1.266 42.140 40.800 0.123 0.000 1.111 125 D HN 0.489 nan 8.370 nan 0.000 0.544 126 T N -0.459 114.111 114.554 0.027 0.000 3.023 126 T HA -0.014 4.334 4.350 -0.003 0.000 0.266 126 T C 1.027 175.735 174.700 0.014 0.000 1.093 126 T CA 0.173 62.281 62.100 0.013 0.000 1.129 126 T CB -0.369 68.495 68.868 -0.007 0.000 0.899 126 T HN 0.337 nan 8.240 nan 0.000 0.491 127 S N 2.108 117.824 115.700 0.027 0.000 2.626 127 S HA 0.238 4.706 4.470 -0.003 0.000 0.303 127 S C 0.353 174.982 174.600 0.048 0.000 1.256 127 S CA -0.896 57.329 58.200 0.042 0.000 1.069 127 S CB -0.090 63.161 63.200 0.085 0.000 0.807 127 S HN 0.285 nan 8.310 nan 0.000 0.500 128 V N 3.510 123.447 119.914 0.038 0.000 3.237 128 V HA 0.179 4.297 4.120 -0.003 0.000 0.305 128 V C 0.983 177.106 176.094 0.048 0.000 1.096 128 V CA -0.292 62.031 62.300 0.039 0.000 1.130 128 V CB 0.997 32.839 31.823 0.032 0.000 1.048 128 V HN 1.008 nan 8.190 nan 0.000 0.484 129 T N 5.005 119.589 114.554 0.051 0.000 2.853 129 T HA 0.275 4.623 4.350 -0.003 0.000 0.317 129 T C -1.464 173.279 174.700 0.070 0.000 1.059 129 T CA -0.651 61.487 62.100 0.064 0.000 0.954 129 T CB 1.252 70.177 68.868 0.094 0.000 0.994 129 T HN 0.624 nan 8.240 nan 0.000 0.479 130 P HA 0.019 nan 4.420 nan 0.000 0.216 130 P C 0.870 178.217 177.300 0.078 0.000 1.157 130 P CA 0.983 64.124 63.100 0.067 0.000 0.880 130 P CB 0.222 31.963 31.700 0.068 0.000 0.791 131 G N -3.057 105.808 108.800 0.109 0.000 2.650 131 G HA2 0.495 4.453 3.960 -0.003 0.000 0.310 131 G HA3 0.495 4.453 3.960 -0.003 0.000 0.310 131 G C -0.649 174.346 174.900 0.159 0.000 1.270 131 G CA -0.220 44.947 45.100 0.112 0.000 0.810 131 G HN 0.226 nan 8.290 nan 0.000 0.493 132 G N -1.091 107.783 108.800 0.124 0.000 2.554 132 G HA2 0.566 4.524 3.960 -0.003 0.000 0.238 132 G HA3 0.566 4.524 3.960 -0.003 0.000 0.238 132 G C -0.126 174.932 174.900 0.263 0.000 1.259 132 G CA 0.973 46.133 45.100 0.099 0.000 0.843 132 G HN 1.616 nan 8.290 nan 0.000 0.582 133 H N -2.030 117.126 119.070 0.143 0.000 2.967 133 H HA 0.680 5.234 4.556 -0.003 0.000 0.318 133 H C -0.165 175.240 175.328 0.128 0.000 1.375 133 H CA -0.509 55.666 56.048 0.213 0.000 1.132 133 H CB 0.645 30.422 29.762 0.025 0.000 1.848 133 H HN 0.779 nan 8.280 nan 0.000 0.524 134 A N 1.204 124.191 122.820 0.278 0.000 2.366 134 A HA 0.344 4.662 4.320 -0.003 0.000 0.249 134 A C 0.142 177.759 177.584 0.055 0.000 1.084 134 A CA -0.684 51.422 52.037 0.115 0.000 0.794 134 A CB 0.035 19.118 19.000 0.138 0.000 1.034 134 A HN 0.829 nan 8.150 nan 0.000 0.491 135 L N 1.780 122.981 121.223 -0.036 0.000 2.615 135 L HA 0.405 4.743 4.340 -0.003 0.000 0.271 135 L C 0.727 177.566 176.870 -0.052 0.000 1.183 135 L CA 1.368 56.158 54.840 -0.084 0.000 0.933 135 L CB -0.653 41.361 42.059 -0.076 0.000 1.199 135 L HN 1.288 nan 8.230 nan 0.000 0.487 136 G N 4.302 113.009 108.800 -0.155 0.000 2.347 136 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.341 136 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.341 136 G C -0.370 174.338 174.900 -0.321 0.000 1.287 136 G CA -0.220 44.744 45.100 -0.227 0.000 0.984 136 G HN 0.616 nan 8.290 nan 0.000 0.526 137 W N -0.176 121.088 121.300 -0.060 0.000 2.704 137 W HA 0.108 4.766 4.660 -0.003 0.000 0.266 137 W C 2.524 178.835 176.519 -0.346 0.000 1.266 137 W CA 0.728 57.777 57.345 -0.493 0.000 1.377 137 W CB -0.349 28.558 29.460 -0.921 0.000 1.082 137 W HN 0.379 nan 8.180 nan 0.000 0.608 138 M N 0.358 120.104 119.600 0.242 0.000 2.192 138 M HA -0.153 4.326 4.480 -0.003 0.000 0.259 138 M C 1.585 177.957 176.300 0.120 0.000 1.071 138 M CA 2.122 57.569 55.300 0.244 0.000 1.082 138 M CB -2.132 30.592 32.600 0.207 0.000 1.373 138 M HN -0.014 nan 8.290 nan 0.000 0.408 139 T N -3.590 110.926 114.554 -0.064 0.000 3.182 139 T HA 0.204 4.552 4.350 -0.003 0.000 0.277 139 T C 0.359 174.865 174.700 -0.324 0.000 1.013 139 T CA -0.500 61.470 62.100 -0.216 0.000 0.900 139 T CB 0.242 68.852 68.868 -0.429 0.000 1.098 139 T HN 0.218 nan 8.240 nan 0.000 0.543 140 K N 1.691 121.817 120.400 -0.456 0.000 2.378 140 K HA 0.399 4.717 4.320 -0.003 0.000 0.288 140 K C 1.205 177.695 176.600 -0.184 0.000 1.057 140 K CA 0.702 56.634 56.287 -0.592 0.000 0.971 140 K CB -0.406 31.749 32.500 -0.575 0.000 0.975 140 K HN 0.451 nan 8.250 nan 0.000 0.475 141 G N 4.715 113.461 108.800 -0.090 0.000 2.249 141 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.273 141 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.273 141 G C 0.470 175.436 174.900 0.111 0.000 1.036 141 G CA 0.406 45.526 45.100 0.034 0.000 0.824 141 G HN 0.821 nan 8.290 nan 0.000 0.504 142 I N -0.607 119.980 120.570 0.028 0.000 2.756 142 I HA 0.058 4.226 4.170 -0.003 0.000 0.262 142 I C 2.158 178.208 176.117 -0.113 0.000 1.225 142 I CA 0.638 61.883 61.300 -0.092 0.000 1.472 142 I CB 0.036 37.818 38.000 -0.363 0.000 1.094 142 I HN 0.363 nan 8.210 nan 0.000 0.454 143 L N -0.279 120.935 121.223 -0.014 0.000 2.650 143 L HA 0.072 4.410 4.340 -0.003 0.000 0.235 143 L C 0.553 177.431 176.870 0.014 0.000 1.149 143 L CA 0.160 55.017 54.840 0.028 0.000 0.887 143 L CB -0.356 41.754 42.059 0.086 0.000 1.021 143 L HN 0.155 nan 8.230 nan 0.000 0.441 144 S N -0.581 115.121 115.700 0.003 0.000 2.563 144 S HA 0.177 4.645 4.470 -0.003 0.000 0.279 144 S C 0.657 175.248 174.600 -0.016 0.000 1.155 144 S CA -0.883 57.308 58.200 -0.015 0.000 0.928 144 S CB 1.273 64.478 63.200 0.009 0.000 1.107 144 S HN 0.341 nan 8.310 nan 0.000 0.462 145 K N 2.494 122.799 120.400 -0.159 0.000 2.211 145 K HA -0.088 4.230 4.320 -0.003 0.000 0.204 145 K C 0.467 177.061 176.600 -0.009 0.000 1.047 145 K CA 1.624 57.750 56.287 -0.269 0.000 0.935 145 K CB -0.189 31.548 32.500 -1.272 0.000 0.728 145 K HN 0.493 nan 8.250 nan 0.000 0.452 146 D N 1.275 121.697 120.400 0.036 0.000 2.194 146 D HA -0.083 4.555 4.640 -0.003 0.000 0.204 146 D C 1.823 178.241 176.300 0.198 0.000 0.964 146 D CA 1.885 55.995 54.000 0.182 0.000 0.846 146 D CB 0.150 41.021 40.800 0.118 0.000 0.962 146 D HN 0.556 nan 8.370 nan 0.000 0.490 147 T N -2.448 112.195 114.554 0.149 0.000 3.044 147 T HA -0.044 4.304 4.350 -0.003 0.000 0.250 147 T C 0.856 175.639 174.700 0.137 0.000 1.081 147 T CA -0.468 61.714 62.100 0.137 0.000 1.040 147 T CB -0.388 68.537 68.868 0.094 0.000 0.962 147 T HN -0.088 nan 8.240 nan 0.000 0.506 148 Y N 2.332 122.623 120.300 -0.015 0.000 2.712 148 Y HA 0.130 4.678 4.550 -0.003 0.000 0.333 148 Y C 1.390 177.201 175.900 -0.148 0.000 1.225 148 Y CA -1.810 56.206 58.100 -0.141 0.000 1.499 148 Y CB 0.116 38.374 38.460 -0.338 0.000 1.288 148 Y HN 0.205 nan 8.280 nan 0.000 0.575 149 Y N 5.057 124.796 120.300 -0.935 0.000 2.069 149 Y HA -0.385 4.163 4.550 -0.003 0.000 0.278 149 Y C 1.439 176.868 175.900 -0.785 0.000 1.175 149 Y CA 2.382 60.000 58.100 -0.802 0.000 1.134 149 Y CB -0.740 37.206 38.460 -0.857 0.000 0.965 149 Y HN 0.755 nan 8.280 nan 0.000 0.498 150 Y N 0.273 119.924 120.300 -1.081 0.000 2.616 150 Y HA -0.072 4.476 4.550 -0.003 0.000 0.296 150 Y C 2.617 178.220 175.900 -0.496 0.000 1.154 150 Y CA 1.149 58.784 58.100 -0.775 0.000 1.325 150 Y CB -0.481 37.582 38.460 -0.661 0.000 1.007 150 Y HN 0.145 nan 8.280 nan 0.000 0.542 151 R N -0.029 120.358 120.500 -0.188 0.000 2.062 151 R HA -0.125 4.213 4.340 -0.003 0.000 0.231 151 R C 2.524 178.798 176.300 -0.045 0.000 1.136 151 R CA 1.510 57.725 56.100 0.191 0.000 0.948 151 R CB -0.798 29.609 30.300 0.178 0.000 0.845 151 R HN 0.412 nan 8.270 nan 0.000 0.430 152 G N 0.073 108.798 108.800 -0.126 0.000 2.418 152 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.217 152 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.217 152 G C 1.437 176.336 174.900 -0.001 0.000 1.158 152 G CA 0.910 46.012 45.100 0.003 0.000 0.771 152 G HN 0.238 nan 8.290 nan 0.000 0.545 153 V N -0.006 119.831 119.914 -0.128 0.000 2.295 153 V HA -0.200 3.919 4.120 -0.003 0.000 0.246 153 V C 2.454 178.681 176.094 0.222 0.000 1.049 153 V CA 1.436 63.715 62.300 -0.035 0.000 1.024 153 V CB -0.734 30.990 31.823 -0.166 0.000 0.648 153 V HN 0.354 nan 8.190 nan 0.000 0.447 154 Y N 0.201 120.549 120.300 0.080 0.000 2.145 154 Y HA -0.153 4.395 4.550 -0.003 0.000 0.286 154 Y C 2.330 178.246 175.900 0.027 0.000 1.145 154 Y CA 0.944 59.082 58.100 0.063 0.000 1.148 154 Y CB -0.888 37.688 38.460 0.193 0.000 0.981 154 Y HN 0.162 nan 8.280 nan 0.000 0.507 155 L N -0.553 120.809 121.223 0.233 0.000 2.083 155 L HA -0.225 4.113 4.340 -0.003 0.000 0.209 155 L C 2.013 178.974 176.870 0.151 0.000 1.083 155 L CA 1.402 56.320 54.840 0.131 0.000 0.752 155 L CB -0.608 41.468 42.059 0.027 0.000 0.899 155 L HN 0.117 nan 8.230 nan 0.000 0.433 156 D N 0.530 121.041 120.400 0.185 0.000 2.149 156 D HA -0.181 4.457 4.640 -0.003 0.000 0.198 156 D C 2.245 178.723 176.300 0.296 0.000 0.990 156 D CA 1.561 55.722 54.000 0.269 0.000 0.839 156 D CB -0.059 40.869 40.800 0.214 0.000 0.948 156 D HN 0.331 nan 8.370 nan 0.000 0.460 157 A N 0.615 123.555 122.820 0.201 0.000 1.902 157 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 157 A C 2.553 180.230 177.584 0.155 0.000 1.181 157 A CA 1.225 53.389 52.037 0.211 0.000 0.623 157 A CB -0.689 18.220 19.000 -0.152 0.000 0.818 157 A HN 0.154 nan 8.150 nan 0.000 0.443 158 V N 0.048 120.000 119.914 0.063 0.000 2.270 158 V HA -0.213 3.905 4.120 -0.003 0.000 0.245 158 V C 2.670 178.750 176.094 -0.022 0.000 1.043 158 V CA 2.280 64.585 62.300 0.009 0.000 1.014 158 V CB -0.777 31.042 31.823 -0.007 0.000 0.645 158 V HN 0.643 nan 8.190 nan 0.000 0.447 159 R N 1.306 121.804 120.500 -0.003 0.000 2.105 159 R HA -0.125 4.213 4.340 -0.003 0.000 0.239 159 R C 2.091 178.168 176.300 -0.373 0.000 1.135 159 R CA 1.954 57.981 56.100 -0.120 0.000 0.967 159 R CB -1.087 29.228 30.300 0.024 0.000 0.861 159 R HN 0.450 nan 8.270 nan 0.000 0.442 160 A N 0.497 123.175 122.820 -0.236 0.000 1.908 160 A HA -0.134 4.184 4.320 -0.003 0.000 0.218 160 A C 2.309 179.722 177.584 -0.285 0.000 1.181 160 A CA 1.710 53.570 52.037 -0.294 0.000 0.627 160 A CB -0.668 18.491 19.000 0.266 0.000 0.818 160 A HN 0.374 nan 8.150 nan 0.000 0.445 161 L N -0.695 120.446 121.223 -0.137 0.000 2.083 161 L HA -0.204 4.135 4.340 -0.003 0.000 0.209 161 L C 2.616 179.341 176.870 -0.241 0.000 1.083 161 L CA 1.574 56.327 54.840 -0.145 0.000 0.752 161 L CB -0.601 41.420 42.059 -0.063 0.000 0.899 161 L HN 0.490 nan 8.230 nan 0.000 0.433 162 E N -0.360 119.688 120.200 -0.254 0.000 2.077 162 E HA -0.193 4.155 4.350 -0.003 0.000 0.193 162 E C 2.266 178.631 176.600 -0.392 0.000 0.989 162 E CA 1.416 57.656 56.400 -0.266 0.000 0.800 162 E CB -0.170 29.398 29.700 -0.219 0.000 0.746 162 E HN 0.290 nan 8.360 nan 0.000 0.452 163 V N 1.851 121.435 119.914 -0.551 0.000 2.261 163 V HA -0.248 3.870 4.120 -0.003 0.000 0.246 163 V C 2.327 177.762 176.094 -1.098 0.000 1.047 163 V CA 1.266 63.107 62.300 -0.765 0.000 1.015 163 V CB -0.406 30.871 31.823 -0.911 0.000 0.642 163 V HN 0.253 nan 8.190 nan 0.000 0.446 164 I N 0.089 120.106 120.570 -0.922 0.000 2.127 164 I HA -0.311 3.858 4.170 -0.003 0.000 0.241 164 I C 2.600 178.369 176.117 -0.580 0.000 1.075 164 I CA 1.905 62.687 61.300 -0.862 0.000 1.334 164 I CB -1.371 36.404 38.000 -0.374 0.000 1.040 164 I HN 0.486 nan 8.210 nan 0.000 0.405 165 Q N 0.981 120.552 119.800 -0.383 0.000 2.112 165 Q HA -0.245 4.093 4.340 -0.003 0.000 0.206 165 Q C 2.231 178.097 176.000 -0.224 0.000 0.987 165 Q CA 2.802 58.460 55.803 -0.242 0.000 0.858 165 Q CB -0.034 28.583 28.738 -0.201 0.000 0.905 165 Q HN 0.617 nan 8.270 nan 0.000 0.420 166 S N -0.595 114.920 115.700 -0.309 0.000 2.507 166 S HA -0.040 4.428 4.470 -0.003 0.000 0.235 166 S C 0.313 174.903 174.600 -0.017 0.000 0.988 166 S CA -0.187 57.901 58.200 -0.187 0.000 0.944 166 S CB -0.246 62.826 63.200 -0.213 0.000 0.762 166 S HN 0.197 nan 8.310 nan 0.000 0.526 167 F N 3.430 123.311 119.950 -0.116 0.000 2.484 167 F HA 0.338 4.862 4.527 -0.004 0.000 0.360 167 F C -0.862 174.910 175.800 -0.047 0.000 1.101 167 F CA -2.977 54.972 58.000 -0.085 0.000 1.251 167 F CB 0.169 39.120 39.000 -0.081 0.000 1.132 167 F HN 0.021 nan 8.300 nan 0.000 0.570 168 P HA -0.192 nan 4.420 nan 0.000 0.216 168 P C 0.849 178.184 177.300 0.058 0.000 1.153 168 P CA 1.565 64.705 63.100 0.068 0.000 0.848 168 P CB 0.034 31.752 31.700 0.030 0.000 0.787 169 E N 0.496 120.746 120.200 0.084 0.000 2.485 169 E HA 0.047 4.395 4.350 -0.003 0.000 0.194 169 E C -0.055 176.622 176.600 0.129 0.000 1.098 169 E CA 0.008 56.456 56.400 0.079 0.000 0.878 169 E CB -0.602 29.176 29.700 0.130 0.000 0.939 169 E HN 0.086 nan 8.360 nan 0.000 0.503 170 V N 2.092 122.091 119.914 0.142 0.000 2.448 170 V HA 0.110 4.228 4.120 -0.003 0.000 0.295 170 V C -0.472 175.643 176.094 0.034 0.000 1.025 170 V CA -1.034 61.348 62.300 0.138 0.000 0.859 170 V CB 1.677 33.610 31.823 0.184 0.000 0.988 170 V HN 0.036 nan 8.190 nan 0.000 0.431 171 D N 4.418 124.831 120.400 0.021 0.000 2.374 171 D HA 0.054 4.692 4.640 -0.003 0.000 0.240 171 D C 1.480 177.712 176.300 -0.113 0.000 1.229 171 D CA -0.276 53.703 54.000 -0.035 0.000 0.895 171 D CB 1.070 41.884 40.800 0.023 0.000 1.046 171 D HN 0.707 nan 8.370 nan 0.000 0.498 172 E N 3.675 123.713 120.200 -0.270 0.000 2.333 172 E HA -0.245 4.103 4.350 -0.003 0.000 0.200 172 E C 0.330 176.724 176.600 -0.344 0.000 1.010 172 E CA 1.154 57.358 56.400 -0.326 0.000 0.841 172 E CB -0.384 29.090 29.700 -0.377 0.000 0.757 172 E HN 0.638 nan 8.360 nan 0.000 0.508 173 H N 0.709 119.784 119.070 0.009 0.000 2.539 173 H HA 0.298 4.853 4.556 -0.002 0.000 0.269 173 H C 0.359 175.698 175.328 0.020 0.000 0.980 173 H CA 0.141 56.194 56.048 0.008 0.000 1.152 173 H CB 0.370 30.135 29.762 0.006 0.000 1.407 173 H HN 0.115 nan 8.280 nan 0.000 0.564 174 R N 0.873 121.420 120.500 0.078 0.000 2.738 174 R HA 0.385 4.723 4.340 -0.003 0.000 0.280 174 R C -0.752 175.594 176.300 0.077 0.000 1.456 174 R CA -0.103 56.050 56.100 0.090 0.000 1.612 174 R CB 0.862 31.228 30.300 0.109 0.000 1.286 174 R HN 0.033 nan 8.270 nan 0.000 0.660 175 I N 0.351 120.945 120.570 0.039 0.000 2.433 175 I HA 0.490 4.659 4.170 -0.003 0.000 0.292 175 I C 0.482 176.599 176.117 0.000 0.000 1.001 175 I CA -0.796 60.517 61.300 0.021 0.000 1.119 175 I CB 2.176 40.169 38.000 -0.011 0.000 1.289 175 I HN 0.268 nan 8.210 nan 0.000 0.438 176 G N 4.611 113.393 108.800 -0.030 0.000 2.537 176 G HA2 0.717 4.675 3.960 -0.003 0.000 0.308 176 G HA3 0.717 4.675 3.960 -0.003 0.000 0.308 176 G C -1.064 173.781 174.900 -0.091 0.000 1.237 176 G CA -0.569 44.496 45.100 -0.059 0.000 0.968 176 G HN 0.477 nan 8.290 nan 0.000 0.481 177 V N -0.842 119.043 119.914 -0.047 0.000 2.487 177 V HA 0.845 4.964 4.120 -0.003 0.000 0.298 177 V C -0.154 175.926 176.094 -0.023 0.000 1.028 177 V CA -0.964 61.331 62.300 -0.008 0.000 0.860 177 V CB 0.770 32.687 31.823 0.157 0.000 0.991 177 V HN 0.962 nan 8.190 nan 0.000 0.427 178 I N 1.302 121.821 120.570 -0.086 0.000 2.969 178 I HA 1.124 5.292 4.170 -0.003 0.000 0.307 178 I C 0.016 176.152 176.117 0.031 0.000 1.149 178 I CA -0.765 60.492 61.300 -0.072 0.000 1.008 178 I CB 2.409 40.263 38.000 -0.244 0.000 1.232 178 I HN 1.117 nan 8.210 nan 0.000 0.435 179 G N 1.410 110.246 108.800 0.061 0.000 2.355 179 G HA2 0.540 4.499 3.960 -0.003 0.000 0.296 179 G HA3 0.540 4.499 3.960 -0.003 0.000 0.296 179 G C -1.551 173.369 174.900 0.033 0.000 1.507 179 G CA -0.247 44.916 45.100 0.105 0.000 0.823 179 G HN 1.058 nan 8.290 nan 0.000 0.569 180 G N -0.936 107.889 108.800 0.040 0.000 2.482 180 G HA2 0.884 4.842 3.960 -0.003 0.000 0.317 180 G HA3 0.884 4.842 3.960 -0.003 0.000 0.317 180 G C 0.717 175.675 174.900 0.097 0.000 1.241 180 G CA 1.375 46.416 45.100 -0.099 0.000 0.967 180 G HN 2.384 nan 8.290 nan 0.000 0.482 181 A N 0.963 123.884 122.820 0.168 0.000 5.123 181 A HA -0.386 3.932 4.320 -0.003 0.000 0.337 181 A C 2.049 179.811 177.584 0.297 0.000 1.775 181 A CA 2.446 54.719 52.037 0.394 0.000 0.704 181 A CB -1.683 17.605 19.000 0.479 0.000 1.426 181 A HN 1.170 nan 8.150 nan 0.000 0.391 182 Q N -0.190 119.774 119.800 0.274 0.000 2.084 182 Q HA 0.001 4.339 4.340 -0.003 0.000 0.202 182 Q C 2.118 178.219 176.000 0.169 0.000 0.978 182 Q CA 2.456 58.444 55.803 0.307 0.000 0.844 182 Q CB -0.708 28.250 28.738 0.367 0.000 0.898 182 Q HN 1.124 nan 8.270 nan 0.000 0.426 183 G N -0.122 108.773 108.800 0.159 0.000 2.418 183 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.217 183 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.217 183 G C 1.317 176.278 174.900 0.102 0.000 1.158 183 G CA 0.685 45.880 45.100 0.158 0.000 0.771 183 G HN 0.530 nan 8.290 nan 0.000 0.545 184 G N 0.850 109.691 108.800 0.068 0.000 2.422 184 G HA2 0.104 4.062 3.960 -0.003 0.000 0.218 184 G HA3 0.104 4.062 3.960 -0.003 0.000 0.218 184 G C 1.968 176.852 174.900 -0.026 0.000 1.140 184 G CA 1.404 46.513 45.100 0.013 0.000 0.775 184 G HN 0.631 nan 8.290 nan 0.000 0.545 185 A N 0.504 123.317 122.820 -0.012 0.000 1.929 185 A HA 0.200 4.518 4.320 -0.003 0.000 0.216 185 A C 2.356 179.784 177.584 -0.261 0.000 1.176 185 A CA 0.873 52.864 52.037 -0.076 0.000 0.628 185 A CB -0.278 18.722 19.000 -0.001 0.000 0.816 185 A HN 0.340 nan 8.150 nan 0.000 0.444 186 L N -0.965 120.057 121.223 -0.335 0.000 2.156 186 L HA -0.113 4.225 4.340 -0.003 0.000 0.208 186 L C 3.015 179.432 176.870 -0.755 0.000 1.095 186 L CA 0.845 55.255 54.840 -0.716 0.000 0.770 186 L CB -0.556 40.894 42.059 -1.016 0.000 0.914 186 L HN 0.448 nan 8.230 nan 0.000 0.439 187 A N 0.554 123.162 122.820 -0.353 0.000 1.898 187 A HA -0.138 4.180 4.320 -0.003 0.000 0.216 187 A C 2.190 179.706 177.584 -0.114 0.000 1.181 187 A CA 1.282 53.285 52.037 -0.057 0.000 0.620 187 A CB -0.468 18.594 19.000 0.104 0.000 0.819 187 A HN 0.309 nan 8.150 nan 0.000 0.442 188 I N -0.355 120.128 120.570 -0.145 0.000 2.252 188 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 188 I C 2.962 178.963 176.117 -0.193 0.000 1.102 188 I CA 0.964 62.188 61.300 -0.127 0.000 1.385 188 I CB -0.345 37.597 38.000 -0.097 0.000 1.064 188 I HN 0.350 nan 8.210 nan 0.000 0.414 189 A N 0.832 123.445 122.820 -0.345 0.000 1.933 189 A HA -0.159 4.159 4.320 -0.003 0.000 0.218 189 A C 2.532 179.881 177.584 -0.392 0.000 1.175 189 A CA 1.851 53.598 52.037 -0.484 0.000 0.628 189 A CB -0.749 17.614 19.000 -1.061 0.000 0.814 189 A HN 0.433 nan 8.150 nan 0.000 0.444 190 A N -0.183 122.424 122.820 -0.355 0.000 1.898 190 A HA 0.193 4.511 4.320 -0.003 0.000 0.216 190 A C 2.468 179.984 177.584 -0.113 0.000 1.181 190 A CA 1.940 53.850 52.037 -0.211 0.000 0.620 190 A CB -0.943 17.979 19.000 -0.131 0.000 0.819 190 A HN 1.064 nan 8.150 nan 0.000 0.442 191 A N -0.456 122.312 122.820 -0.085 0.000 2.015 191 A HA 0.254 4.572 4.320 -0.003 0.000 0.219 191 A C 2.349 179.921 177.584 -0.020 0.000 1.163 191 A CA 1.774 53.788 52.037 -0.038 0.000 0.646 191 A CB -0.666 18.322 19.000 -0.021 0.000 0.806 191 A HN 0.952 nan 8.150 nan 0.000 0.448 192 A N -0.634 122.171 122.820 -0.025 0.000 1.975 192 A HA 0.232 4.550 4.320 -0.003 0.000 0.215 192 A C 1.856 179.497 177.584 0.096 0.000 1.170 192 A CA 1.003 53.093 52.037 0.087 0.000 0.656 192 A CB -0.283 18.766 19.000 0.081 0.000 0.821 192 A HN 0.429 nan 8.150 nan 0.000 0.449 193 L N -0.935 120.261 121.223 -0.044 0.000 2.607 193 L HA 0.199 4.537 4.340 -0.003 0.000 0.228 193 L C 0.777 177.593 176.870 -0.090 0.000 1.123 193 L CA 0.225 55.011 54.840 -0.090 0.000 0.890 193 L CB 0.262 42.207 42.059 -0.190 0.000 1.103 193 L HN 0.332 nan 8.230 nan 0.000 0.468 194 S N -0.413 115.243 115.700 -0.073 0.000 2.564 194 S HA 0.289 4.757 4.470 -0.003 0.000 0.274 194 S C -0.653 173.915 174.600 -0.053 0.000 1.124 194 S CA -0.659 57.501 58.200 -0.066 0.000 0.869 194 S CB 1.614 64.779 63.200 -0.059 0.000 1.105 194 S HN 0.284 nan 8.310 nan 0.000 0.472 195 D N 2.732 123.101 120.400 -0.052 0.000 2.402 195 D HA 0.186 4.825 4.640 -0.003 0.000 0.216 195 D C 1.276 177.559 176.300 -0.029 0.000 1.128 195 D CA -0.127 53.850 54.000 -0.038 0.000 0.833 195 D CB -0.234 40.540 40.800 -0.042 0.000 0.971 195 D HN 0.515 nan 8.370 nan 0.000 0.503 196 I N 0.636 121.184 120.570 -0.037 0.000 2.233 196 I HA -0.007 4.162 4.170 -0.003 0.000 0.243 196 I C -1.132 174.970 176.117 -0.026 0.000 1.093 196 I CA 0.248 61.524 61.300 -0.040 0.000 1.380 196 I CB -1.198 36.765 38.000 -0.061 0.000 1.067 196 I HN -0.020 nan 8.210 nan 0.000 0.413 197 P HA -0.004 nan 4.420 nan 0.000 0.276 197 P C 0.024 177.323 177.300 -0.002 0.000 1.230 197 P CA 0.283 63.379 63.100 -0.007 0.000 0.776 197 P CB 1.310 33.012 31.700 0.003 0.000 0.888 198 K N 2.173 122.574 120.400 0.001 0.000 2.242 198 K HA 0.085 4.403 4.320 -0.003 0.000 0.200 198 K C 0.489 177.069 176.600 -0.034 0.000 1.050 198 K CA 0.652 56.937 56.287 -0.003 0.000 0.981 198 K CB 0.291 32.801 32.500 0.016 0.000 0.795 198 K HN 0.461 nan 8.250 nan 0.000 0.477 199 V N -1.548 118.355 119.914 -0.019 0.000 3.114 199 V HA 0.608 4.726 4.120 -0.003 0.000 0.308 199 V C -0.924 175.220 176.094 0.083 0.000 1.168 199 V CA -1.091 61.215 62.300 0.011 0.000 1.015 199 V CB 2.012 33.800 31.823 -0.059 0.000 1.050 199 V HN -0.253 nan 8.190 nan 0.000 0.433 200 V N 2.206 122.209 119.914 0.147 0.000 2.638 200 V HA 0.708 4.826 4.120 -0.003 0.000 0.306 200 V C -0.633 175.489 176.094 0.047 0.000 1.052 200 V CA -0.473 61.876 62.300 0.081 0.000 0.885 200 V CB 1.931 33.774 31.823 0.033 0.000 0.999 200 V HN 0.835 nan 8.190 nan 0.000 0.424 201 V N 3.352 123.274 119.914 0.013 0.000 2.483 201 V HA 0.875 4.993 4.120 -0.003 0.000 0.297 201 V C -0.018 176.077 176.094 0.003 0.000 1.027 201 V CA -0.452 61.826 62.300 -0.036 0.000 0.855 201 V CB 1.764 33.569 31.823 -0.030 0.000 0.995 201 V HN 1.028 nan 8.190 nan 0.000 0.424 202 A N 3.216 126.033 122.820 -0.005 0.000 2.411 202 A HA 0.739 5.057 4.320 -0.003 0.000 0.285 202 A C -0.983 176.502 177.584 -0.166 0.000 1.129 202 A CA -0.662 51.345 52.037 -0.050 0.000 0.736 202 A CB 0.762 19.734 19.000 -0.047 0.000 1.186 202 A HN 0.790 nan 8.150 nan 0.000 0.445 203 D N 2.387 122.607 120.400 -0.299 0.000 2.348 203 D HA 0.385 5.023 4.640 -0.003 0.000 0.253 203 D C -0.109 175.598 176.300 -0.987 0.000 1.161 203 D CA 0.500 54.015 54.000 -0.807 0.000 0.876 203 D CB -0.022 40.160 40.800 -1.028 0.000 1.160 203 D HN 0.572 nan 8.370 nan 0.000 0.459 204 Y N 0.055 120.289 120.300 -0.110 0.000 3.027 204 Y HA -0.202 4.346 4.550 -0.003 0.000 0.213 204 Y C -2.165 173.798 175.900 0.106 0.000 1.196 204 Y CA -1.352 56.753 58.100 0.008 0.000 0.780 204 Y CB -2.112 36.385 38.460 0.063 0.000 1.183 204 Y HN 0.286 nan 8.280 nan 0.000 0.395 205 P HA -0.053 nan 4.420 nan 0.000 0.265 205 P C -0.026 177.441 177.300 0.277 0.000 1.193 205 P CA 0.403 63.595 63.100 0.155 0.000 0.765 205 P CB 0.965 32.701 31.700 0.059 0.000 0.823 206 Y N 4.571 124.933 120.300 0.104 0.000 2.518 206 Y HA 0.300 4.848 4.550 -0.003 0.000 0.332 206 Y C 1.147 177.040 175.900 -0.011 0.000 1.276 206 Y CA -0.960 57.172 58.100 0.054 0.000 1.418 206 Y CB 0.228 38.686 38.460 -0.002 0.000 1.527 206 Y HN 0.281 nan 8.280 nan 0.000 0.549 207 L N 1.852 122.613 121.223 -0.770 0.000 3.660 207 L HA -0.240 4.098 4.340 -0.003 0.000 0.440 207 L C -0.416 176.075 176.870 -0.631 0.000 1.262 207 L CA 0.976 55.385 54.840 -0.718 0.000 0.837 207 L CB -2.038 39.848 42.059 -0.289 0.000 1.689 207 L HN 0.466 nan 8.230 nan 0.000 0.890 208 S N 0.349 115.733 115.700 -0.527 0.000 2.571 208 S HA 0.624 5.092 4.470 -0.003 0.000 0.284 208 S C 0.409 174.807 174.600 -0.336 0.000 1.128 208 S CA -0.096 57.901 58.200 -0.338 0.000 0.970 208 S CB 1.632 64.785 63.200 -0.079 0.000 1.039 208 S HN 0.499 nan 8.310 nan 0.000 0.485 209 N N 2.882 121.443 118.700 -0.230 0.000 2.714 209 N HA -0.165 4.573 4.740 -0.003 0.000 0.253 209 N C 0.077 175.524 175.510 -0.105 0.000 1.024 209 N CA 0.774 53.767 53.050 -0.095 0.000 0.726 209 N CB -1.848 36.647 38.487 0.013 0.000 0.908 209 N HN 0.596 nan 8.380 nan 0.000 0.542 210 F N 0.451 120.417 119.950 0.026 0.000 2.115 210 F HA -0.214 4.311 4.527 -0.003 0.000 0.300 210 F C 2.132 177.985 175.800 0.089 0.000 1.092 210 F CA 2.031 60.081 58.000 0.083 0.000 1.245 210 F CB -0.217 38.935 39.000 0.254 0.000 0.995 210 F HN 0.420 nan 8.300 nan 0.000 0.481 211 E N -0.670 119.605 120.200 0.125 0.000 2.204 211 E HA -0.202 4.146 4.350 -0.003 0.000 0.194 211 E C 2.277 178.831 176.600 -0.077 0.000 0.989 211 E CA 0.853 57.133 56.400 -0.200 0.000 0.824 211 E CB -0.160 29.303 29.700 -0.394 0.000 0.756 211 E HN 0.385 nan 8.360 nan 0.000 0.477 212 R N 0.588 121.068 120.500 -0.033 0.000 2.090 212 R HA 0.054 4.393 4.340 -0.003 0.000 0.219 212 R C 2.318 178.572 176.300 -0.076 0.000 1.100 212 R CA 0.920 56.996 56.100 -0.041 0.000 0.991 212 R CB -0.118 30.179 30.300 -0.005 0.000 0.893 212 R HN 0.102 nan 8.270 nan 0.000 0.443 213 A N 1.227 123.946 122.820 -0.169 0.000 1.927 213 A HA -0.199 4.119 4.320 -0.003 0.000 0.220 213 A C 2.161 179.626 177.584 -0.197 0.000 1.185 213 A CA 2.162 53.960 52.037 -0.399 0.000 0.639 213 A CB -1.027 17.313 19.000 -1.100 0.000 0.820 213 A HN 0.367 nan 8.150 nan 0.000 0.451 214 V N -2.927 116.990 119.914 0.005 0.000 3.078 214 V HA -0.101 4.017 4.120 -0.003 0.000 0.265 214 V C 0.978 177.153 176.094 0.135 0.000 1.122 214 V CA 2.228 64.623 62.300 0.159 0.000 1.141 214 V CB -0.560 31.479 31.823 0.359 0.000 0.735 214 V HN 0.443 nan 8.190 nan 0.000 0.498 215 D N -0.459 119.984 120.400 0.072 0.000 2.407 215 D HA 0.236 4.874 4.640 -0.003 0.000 0.208 215 D C 1.754 178.078 176.300 0.040 0.000 1.083 215 D CA 0.611 54.647 54.000 0.060 0.000 0.844 215 D CB 1.502 42.320 40.800 0.029 0.000 0.967 215 D HN 0.501 nan 8.370 nan 0.000 0.506 216 V N 0.534 120.463 119.914 0.026 0.000 3.484 216 V HA 0.262 4.380 4.120 -0.003 0.000 0.252 216 V C 1.011 177.210 176.094 0.176 0.000 1.282 216 V CA 0.101 62.427 62.300 0.044 0.000 1.104 216 V CB 0.462 32.243 31.823 -0.070 0.000 0.868 216 V HN 0.081 nan 8.190 nan 0.000 0.457 217 A N 0.248 123.155 122.820 0.146 0.000 2.498 217 A HA 0.360 4.678 4.320 -0.003 0.000 0.239 217 A C 0.731 178.430 177.584 0.191 0.000 1.068 217 A CA 0.410 52.580 52.037 0.221 0.000 0.766 217 A CB 0.151 19.312 19.000 0.269 0.000 1.003 217 A HN 0.429 nan 8.150 nan 0.000 0.497 218 L N 0.425 121.735 121.223 0.146 0.000 2.664 218 L HA 0.256 4.594 4.340 -0.003 0.000 0.233 218 L C 0.601 177.498 176.870 0.045 0.000 1.113 218 L CA 0.421 55.301 54.840 0.066 0.000 0.896 218 L CB -0.044 41.990 42.059 -0.041 0.000 1.163 218 L HN 0.800 nan 8.230 nan 0.000 0.497 219 E N -1.044 119.194 120.200 0.062 0.000 2.456 219 E HA 0.310 4.658 4.350 -0.003 0.000 0.276 219 E C -0.906 175.735 176.600 0.067 0.000 0.981 219 E CA -0.943 55.483 56.400 0.044 0.000 0.814 219 E CB 1.334 31.033 29.700 -0.001 0.000 1.382 219 E HN -0.111 nan 8.360 nan 0.000 0.459 220 Q N 1.361 121.188 119.800 0.046 0.000 2.524 220 Q HA 0.088 4.427 4.340 -0.003 0.000 0.246 220 Q C -1.673 174.292 176.000 -0.059 0.000 1.063 220 Q CA -0.903 54.924 55.803 0.039 0.000 0.945 220 Q CB 0.122 28.896 28.738 0.061 0.000 1.292 220 Q HN 0.373 nan 8.270 nan 0.000 0.518 221 P HA 0.042 nan 4.420 nan 0.000 0.267 221 P C 0.460 177.803 177.300 0.071 0.000 1.289 221 P CA 0.289 63.322 63.100 -0.111 0.000 0.866 221 P CB 0.231 31.623 31.700 -0.513 0.000 1.309 222 Y N 1.198 121.617 120.300 0.199 0.000 2.207 222 Y HA -0.125 4.423 4.550 -0.003 0.000 0.287 222 Y C 2.333 178.321 175.900 0.148 0.000 1.156 222 Y CA 1.220 59.465 58.100 0.240 0.000 1.182 222 Y CB -1.337 37.273 38.460 0.251 0.000 0.979 222 Y HN -0.141 nan 8.280 nan 0.000 0.521 223 L N -0.154 121.236 121.223 0.278 0.000 2.549 223 L HA -0.198 4.140 4.340 -0.003 0.000 0.230 223 L C 1.978 178.917 176.870 0.115 0.000 1.162 223 L CA 0.946 55.891 54.840 0.176 0.000 0.834 223 L CB -0.493 41.650 42.059 0.140 0.000 0.947 223 L HN 0.319 nan 8.230 nan 0.000 0.452 224 E N 0.525 120.792 120.200 0.112 0.000 2.153 224 E HA -0.193 4.155 4.350 -0.003 0.000 0.194 224 E C 2.257 178.860 176.600 0.005 0.000 0.988 224 E CA 1.006 57.448 56.400 0.071 0.000 0.811 224 E CB 0.010 29.764 29.700 0.089 0.000 0.746 224 E HN 0.561 nan 8.360 nan 0.000 0.466 225 I N 1.401 121.950 120.570 -0.036 0.000 2.315 225 I HA -0.259 3.909 4.170 -0.003 0.000 0.248 225 I C 1.644 177.506 176.117 -0.426 0.000 1.117 225 I CA 0.932 62.055 61.300 -0.294 0.000 1.404 225 I CB -0.357 37.498 38.000 -0.242 0.000 1.071 225 I HN 0.071 nan 8.210 nan 0.000 0.419 226 N N 0.723 119.364 118.700 -0.098 0.000 2.120 226 N HA -0.137 4.601 4.740 -0.003 0.000 0.188 226 N C 1.932 177.463 175.510 0.035 0.000 1.024 226 N CA 1.408 54.483 53.050 0.041 0.000 0.852 226 N CB -0.389 38.177 38.487 0.132 0.000 1.003 226 N HN 0.136 nan 8.380 nan 0.000 0.424 227 S N -0.209 115.508 115.700 0.028 0.000 2.399 227 S HA -0.151 4.317 4.470 -0.003 0.000 0.231 227 S C 1.624 176.246 174.600 0.037 0.000 1.022 227 S CA 0.714 58.939 58.200 0.041 0.000 0.983 227 S CB -0.404 62.824 63.200 0.046 0.000 0.803 227 S HN 0.427 nan 8.310 nan 0.000 0.480 228 Y N 1.610 121.820 120.300 -0.150 0.000 2.114 228 Y HA -0.135 4.413 4.550 -0.003 0.000 0.284 228 Y C 1.706 177.584 175.900 -0.037 0.000 1.143 228 Y CA 1.314 59.319 58.100 -0.158 0.000 1.135 228 Y CB -0.553 37.711 38.460 -0.327 0.000 0.980 228 Y HN 0.189 nan 8.280 nan 0.000 0.499 229 F N 0.302 120.252 119.950 -0.001 0.000 2.269 229 F HA -0.089 4.436 4.527 -0.003 0.000 0.301 229 F C 2.359 178.106 175.800 -0.088 0.000 1.082 229 F CA 1.139 59.089 58.000 -0.084 0.000 1.360 229 F CB -0.928 38.087 39.000 0.024 0.000 1.041 229 F HN 0.024 nan 8.300 nan 0.000 0.512 230 R N -0.060 120.508 120.500 0.113 0.000 2.090 230 R HA -0.039 4.299 4.340 -0.003 0.000 0.228 230 R C 2.118 178.415 176.300 -0.005 0.000 1.110 230 R CA 0.974 57.108 56.100 0.057 0.000 0.973 230 R CB -0.202 30.129 30.300 0.051 0.000 0.869 230 R HN 0.199 nan 8.270 nan 0.000 0.440 231 R N -0.075 120.390 120.500 -0.057 0.000 2.240 231 R HA 0.048 4.386 4.340 -0.003 0.000 0.203 231 R C -0.208 176.007 176.300 -0.142 0.000 1.011 231 R CA 0.551 56.595 56.100 -0.094 0.000 1.007 231 R CB 0.174 30.414 30.300 -0.099 0.000 0.911 231 R HN 0.120 nan 8.270 nan 0.000 0.468 232 N N -0.457 118.127 118.700 -0.194 0.000 2.762 232 N HA 0.019 4.758 4.740 -0.003 0.000 0.252 232 N C 0.020 175.477 175.510 -0.088 0.000 1.269 232 N CA -0.192 52.743 53.050 -0.191 0.000 0.799 232 N CB 1.727 39.978 38.487 -0.393 0.000 1.173 232 N HN -0.035 nan 8.380 nan 0.000 0.516 233 S N -0.942 114.727 115.700 -0.052 0.000 2.469 233 S HA -0.151 4.317 4.470 -0.003 0.000 0.238 233 S C 0.789 175.366 174.600 -0.038 0.000 0.998 233 S CA 0.330 58.511 58.200 -0.031 0.000 0.957 233 S CB -0.116 63.071 63.200 -0.022 0.000 0.764 233 S HN 0.461 nan 8.310 nan 0.000 0.514 234 D N 3.476 123.853 120.400 -0.039 0.000 2.520 234 D HA 0.099 4.737 4.640 -0.003 0.000 0.243 234 D C -1.572 174.701 176.300 -0.044 0.000 1.160 234 D CA -1.618 52.364 54.000 -0.031 0.000 0.877 234 D CB 1.149 41.937 40.800 -0.019 0.000 1.150 234 D HN 0.066 nan 8.370 nan 0.000 0.494 235 P HA -0.138 nan 4.420 nan 0.000 0.216 235 P C 1.027 178.296 177.300 -0.052 0.000 1.150 235 P CA 1.409 64.473 63.100 -0.061 0.000 0.837 235 P CB 0.252 31.927 31.700 -0.040 0.000 0.786 236 K N -0.676 119.710 120.400 -0.023 0.000 2.147 236 K HA -0.070 4.248 4.320 -0.003 0.000 0.205 236 K C 1.919 178.526 176.600 0.012 0.000 1.049 236 K CA 1.020 57.306 56.287 -0.002 0.000 0.936 236 K CB -0.767 31.738 32.500 0.008 0.000 0.722 236 K HN 0.028 nan 8.250 nan 0.000 0.446 237 V N 1.625 121.548 119.914 0.015 0.000 2.287 237 V HA -0.270 3.848 4.120 -0.003 0.000 0.248 237 V C 2.276 178.422 176.094 0.087 0.000 1.053 237 V CA 1.847 64.195 62.300 0.080 0.000 1.027 237 V CB -0.379 31.491 31.823 0.079 0.000 0.646 237 V HN 0.380 nan 8.190 nan 0.000 0.447 238 E N -0.183 119.949 120.200 -0.113 0.000 2.051 238 E HA -0.285 4.063 4.350 -0.003 0.000 0.192 238 E C 2.314 178.874 176.600 -0.068 0.000 0.991 238 E CA 1.624 57.773 56.400 -0.417 0.000 0.799 238 E CB -0.095 29.205 29.700 -0.665 0.000 0.748 238 E HN 0.686 nan 8.360 nan 0.000 0.449 239 E N 0.231 120.432 120.200 0.002 0.000 2.058 239 E HA -0.270 4.078 4.350 -0.003 0.000 0.194 239 E C 2.005 178.664 176.600 0.098 0.000 0.997 239 E CA 1.444 57.892 56.400 0.079 0.000 0.801 239 E CB 0.043 29.764 29.700 0.036 0.000 0.746 239 E HN -0.081 nan 8.360 nan 0.000 0.450 240 K N 0.510 120.952 120.400 0.070 0.000 2.097 240 K HA -0.046 4.272 4.320 -0.003 0.000 0.205 240 K C 1.701 178.334 176.600 0.054 0.000 1.050 240 K CA 1.359 57.686 56.287 0.067 0.000 0.938 240 K CB -0.436 32.102 32.500 0.064 0.000 0.718 240 K HN 0.170 nan 8.250 nan 0.000 0.442 241 A N -0.186 122.669 122.820 0.058 0.000 1.877 241 A HA -0.096 4.222 4.320 -0.003 0.000 0.216 241 A C 2.171 179.678 177.584 -0.128 0.000 1.186 241 A CA 1.553 53.563 52.037 -0.045 0.000 0.620 241 A CB -0.958 18.096 19.000 0.090 0.000 0.822 241 A HN 0.387 nan 8.150 nan 0.000 0.443 242 F N -0.243 119.748 119.950 0.069 0.000 2.293 242 F HA -0.097 4.428 4.527 -0.003 0.000 0.300 242 F C 2.374 178.158 175.800 -0.026 0.000 1.086 242 F CA 1.279 59.288 58.000 0.015 0.000 1.375 242 F CB 0.043 39.070 39.000 0.045 0.000 1.045 242 F HN 0.411 nan 8.300 nan 0.000 0.516 243 E N 0.130 120.422 120.200 0.152 0.000 2.047 243 E HA -0.179 4.169 4.350 -0.003 0.000 0.191 243 E C 1.967 178.635 176.600 0.114 0.000 0.987 243 E CA 1.801 58.255 56.400 0.091 0.000 0.799 243 E CB -0.071 29.687 29.700 0.097 0.000 0.752 243 E HN 0.227 nan 8.360 nan 0.000 0.449 244 T N 1.657 116.259 114.554 0.079 0.000 2.708 244 T HA -0.140 4.208 4.350 -0.003 0.000 0.266 244 T C 1.905 176.663 174.700 0.097 0.000 1.037 244 T CA 1.247 63.392 62.100 0.075 0.000 1.146 244 T CB -0.219 68.559 68.868 -0.150 0.000 0.865 244 T HN 0.161 nan 8.240 nan 0.000 0.435 245 L N 1.651 122.797 121.223 -0.129 0.000 2.083 245 L HA -0.135 4.203 4.340 -0.003 0.000 0.209 245 L C 2.930 179.904 176.870 0.174 0.000 1.083 245 L CA 1.430 56.146 54.840 -0.207 0.000 0.752 245 L CB -0.863 40.834 42.059 -0.604 0.000 0.899 245 L HN 0.408 nan 8.230 nan 0.000 0.433 246 S N -0.651 115.115 115.700 0.110 0.000 2.402 246 S HA -0.262 4.206 4.470 -0.003 0.000 0.233 246 S C 1.833 176.474 174.600 0.069 0.000 1.030 246 S CA 1.241 59.465 58.200 0.040 0.000 1.003 246 S CB -0.856 62.244 63.200 -0.167 0.000 0.813 246 S HN 0.437 nan 8.310 nan 0.000 0.477 247 Y N 0.526 120.872 120.300 0.075 0.000 2.571 247 Y HA 0.210 4.758 4.550 -0.003 0.000 0.294 247 Y C 1.190 177.036 175.900 -0.090 0.000 1.141 247 Y CA 0.457 58.479 58.100 -0.130 0.000 1.308 247 Y CB -0.344 37.526 38.460 -0.983 0.000 1.002 247 Y HN 0.350 nan 8.280 nan 0.000 0.551 248 F N -1.804 118.465 119.950 0.532 0.000 2.706 248 F HA 0.167 4.692 4.527 -0.003 0.000 0.313 248 F C 0.558 176.682 175.800 0.541 0.000 1.096 248 F CA -0.748 57.591 58.000 0.565 0.000 1.219 248 F CB 0.321 39.541 39.000 0.366 0.000 1.051 248 F HN -0.232 nan 8.300 nan 0.000 0.568 249 D N 1.682 122.436 120.400 0.590 0.000 2.390 249 D HA 0.079 4.718 4.640 -0.003 0.000 0.249 249 D C 1.412 177.791 176.300 0.131 0.000 1.144 249 D CA 0.265 54.480 54.000 0.358 0.000 0.880 249 D CB 1.214 42.179 40.800 0.274 0.000 1.182 249 D HN 0.165 nan 8.370 nan 0.000 0.451 250 L N 4.306 125.543 121.223 0.024 0.000 2.127 250 L HA -0.187 4.151 4.340 -0.003 0.000 0.211 250 L C 2.275 179.066 176.870 -0.132 0.000 1.089 250 L CA 0.848 55.663 54.840 -0.041 0.000 0.757 250 L CB -0.444 41.588 42.059 -0.045 0.000 0.899 250 L HN 0.622 nan 8.230 nan 0.000 0.434 251 I N -3.079 117.380 120.570 -0.186 0.000 2.756 251 I HA -0.165 4.003 4.170 -0.003 0.000 0.262 251 I C 1.670 177.418 176.117 -0.616 0.000 1.225 251 I CA 1.240 62.297 61.300 -0.406 0.000 1.472 251 I CB -0.365 37.388 38.000 -0.411 0.000 1.094 251 I HN 0.243 nan 8.210 nan 0.000 0.454 252 N N 1.014 119.438 118.700 -0.460 0.000 2.368 252 N HA 0.202 4.940 4.740 -0.003 0.000 0.178 252 N C 1.788 176.889 175.510 -0.682 0.000 1.076 252 N CA 0.674 53.309 53.050 -0.692 0.000 0.889 252 N CB 0.398 38.383 38.487 -0.838 0.000 1.040 252 N HN 0.404 nan 8.380 nan 0.000 0.463 253 L N 0.498 121.516 121.223 -0.342 0.000 2.298 253 L HA 0.215 4.553 4.340 -0.003 0.000 0.209 253 L C 2.325 179.053 176.870 -0.236 0.000 1.084 253 L CA 0.305 54.971 54.840 -0.291 0.000 0.816 253 L CB -0.294 41.708 42.059 -0.096 0.000 0.967 253 L HN -0.001 nan 8.230 nan 0.000 0.460 254 A N 0.808 123.517 122.820 -0.185 0.000 1.927 254 A HA -0.235 4.084 4.320 -0.003 0.000 0.220 254 A C 2.307 179.847 177.584 -0.073 0.000 1.185 254 A CA 1.985 53.961 52.037 -0.101 0.000 0.639 254 A CB -1.353 17.607 19.000 -0.067 0.000 0.820 254 A HN 0.452 nan 8.150 nan 0.000 0.451 255 G N -2.490 106.223 108.800 -0.145 0.000 2.501 255 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.220 255 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.220 255 G C 1.046 176.023 174.900 0.129 0.000 1.114 255 G CA 0.849 45.914 45.100 -0.059 0.000 0.757 255 G HN 0.636 nan 8.290 nan 0.000 0.559 256 W N 0.194 121.479 121.300 -0.025 0.000 3.211 256 W HA 0.377 5.035 4.660 -0.002 0.000 0.292 256 W C 0.306 176.804 176.519 -0.036 0.000 1.268 256 W CA -1.175 56.158 57.345 -0.019 0.000 1.702 256 W CB -0.468 28.989 29.460 -0.006 0.000 1.092 256 W HN -0.183 nan 8.180 nan 0.000 0.643 257 V N 3.241 123.249 119.914 0.157 0.000 2.470 257 V HA 0.059 4.177 4.120 -0.003 0.000 0.276 257 V C 0.971 177.093 176.094 0.047 0.000 1.040 257 V CA 0.252 62.594 62.300 0.070 0.000 1.008 257 V CB 0.979 32.816 31.823 0.022 0.000 0.990 257 V HN -0.152 nan 8.190 nan 0.000 0.477 258 K N 2.830 123.250 120.400 0.033 0.000 2.402 258 K HA 0.262 4.580 4.320 -0.003 0.000 0.204 258 K C 0.343 176.948 176.600 0.009 0.000 1.056 258 K CA -0.083 56.216 56.287 0.019 0.000 1.069 258 K CB 0.677 33.187 32.500 0.016 0.000 0.888 258 K HN 0.657 nan 8.250 nan 0.000 0.546 259 Q N 0.960 120.765 119.800 0.007 0.000 2.260 259 Q HA 0.292 4.631 4.340 -0.003 0.000 0.242 259 Q C -2.536 173.470 176.000 0.010 0.000 0.932 259 Q CA -1.962 53.841 55.803 -0.000 0.000 0.891 259 Q CB 0.309 29.047 28.738 0.001 0.000 1.222 259 Q HN -0.143 nan 8.270 nan 0.000 0.453 260 P HA 0.039 nan 4.420 nan 0.000 0.267 260 P C -1.052 176.343 177.300 0.157 0.000 1.205 260 P CA 0.170 63.300 63.100 0.050 0.000 0.765 260 P CB 0.719 32.351 31.700 -0.114 0.000 0.828 261 T N 3.800 118.417 114.554 0.104 0.000 2.861 261 T HA 0.539 4.887 4.350 -0.003 0.000 0.287 261 T C -0.860 173.754 174.700 -0.143 0.000 1.003 261 T CA -0.415 61.688 62.100 0.006 0.000 0.977 261 T CB 0.889 69.762 68.868 0.009 0.000 0.996 261 T HN 0.122 nan 8.240 nan 0.000 0.448 262 L N 3.788 124.782 121.223 -0.382 0.000 2.349 262 L HA 0.760 5.099 4.340 -0.003 0.000 0.278 262 L C -1.073 175.727 176.870 -0.116 0.000 0.996 262 L CA -0.417 54.178 54.840 -0.410 0.000 0.825 262 L CB 1.122 42.594 42.059 -0.978 0.000 1.243 262 L HN 0.705 nan 8.230 nan 0.000 0.412 263 M N 3.763 123.315 119.600 -0.080 0.000 2.644 263 M HA 0.854 5.332 4.480 -0.003 0.000 0.304 263 M C -0.833 175.232 176.300 -0.391 0.000 1.215 263 M CA -0.661 54.534 55.300 -0.175 0.000 0.871 263 M CB 2.395 34.896 32.600 -0.166 0.000 1.740 263 M HN 0.721 nan 8.290 nan 0.000 0.464 264 A N 1.884 124.322 122.820 -0.636 0.000 2.454 264 A HA 0.954 5.272 4.320 -0.003 0.000 0.302 264 A C -1.763 175.638 177.584 -0.305 0.000 1.079 264 A CA -0.572 51.028 52.037 -0.729 0.000 0.731 264 A CB 1.694 19.695 19.000 -1.666 0.000 1.299 264 A HN 0.733 nan 8.150 nan 0.000 0.413 265 I N 0.476 120.984 120.570 -0.104 0.000 2.680 265 I HA 0.619 4.787 4.170 -0.003 0.000 0.291 265 I C 0.039 176.272 176.117 0.194 0.000 1.244 265 I CA -0.084 61.265 61.300 0.082 0.000 1.042 265 I CB 1.956 39.956 38.000 0.000 0.000 1.277 265 I HN 0.841 nan 8.210 nan 0.000 0.423 266 G N 6.900 115.843 108.800 0.239 0.000 2.319 266 G HA2 0.437 4.395 3.960 -0.003 0.000 0.308 266 G HA3 0.437 4.395 3.960 -0.003 0.000 0.308 266 G C 0.624 175.653 174.900 0.214 0.000 1.117 266 G CA -0.514 44.741 45.100 0.258 0.000 0.903 266 G HN 0.761 nan 8.290 nan 0.000 0.436 267 L N 2.499 123.832 121.223 0.183 0.000 2.353 267 L HA -0.027 4.311 4.340 -0.003 0.000 0.220 267 L C 1.918 178.902 176.870 0.190 0.000 1.133 267 L CA 1.037 55.967 54.840 0.150 0.000 0.798 267 L CB -0.200 41.896 42.059 0.061 0.000 0.922 267 L HN 0.758 nan 8.230 nan 0.000 0.445 268 I N -4.186 116.486 120.570 0.170 0.000 3.856 268 I HA 0.239 4.408 4.170 -0.003 0.000 0.333 268 I C 0.134 176.311 176.117 0.100 0.000 1.525 268 I CA -0.519 60.870 61.300 0.149 0.000 1.173 268 I CB -0.094 37.945 38.000 0.064 0.000 1.175 268 I HN -0.098 nan 8.210 nan 0.000 0.424 269 D N 2.744 123.258 120.400 0.190 0.000 2.383 269 D HA 0.087 4.725 4.640 -0.003 0.000 0.252 269 D C 0.467 176.855 176.300 0.146 0.000 1.166 269 D CA 0.229 54.315 54.000 0.144 0.000 0.879 269 D CB 1.376 42.283 40.800 0.178 0.000 1.164 269 D HN 0.364 nan 8.370 nan 0.000 0.462 270 K N 3.003 123.384 120.400 -0.032 0.000 2.354 270 K HA 0.199 4.517 4.320 -0.003 0.000 0.194 270 K C 1.532 178.148 176.600 0.027 0.000 1.038 270 K CA 0.039 56.261 56.287 -0.110 0.000 1.052 270 K CB 0.900 33.244 32.500 -0.260 0.000 0.861 270 K HN 0.435 nan 8.250 nan 0.000 0.535 271 I N 0.671 121.210 120.570 -0.052 0.000 2.512 271 I HA -0.083 4.086 4.170 -0.003 0.000 0.247 271 I C 0.704 176.846 176.117 0.042 0.000 1.094 271 I CA 0.797 61.995 61.300 -0.171 0.000 1.427 271 I CB 0.350 37.924 38.000 -0.711 0.000 1.149 271 I HN 0.010 nan 8.210 nan 0.000 0.438 272 T N 0.031 114.635 114.554 0.083 0.000 3.253 272 T HA 0.410 4.758 4.350 -0.003 0.000 0.391 272 T C -2.567 172.333 174.700 0.333 0.000 1.527 272 T CA -2.068 60.251 62.100 0.364 0.000 1.268 272 T CB 0.279 69.415 68.868 0.446 0.000 1.126 272 T HN -0.173 nan 8.240 nan 0.000 0.620 273 P HA 0.049 nan 4.420 nan 0.000 0.261 273 P C -1.729 175.693 177.300 0.203 0.000 1.173 273 P CA -0.872 62.391 63.100 0.272 0.000 0.760 273 P CB 0.191 31.989 31.700 0.163 0.000 0.783 274 P HA -0.301 nan 4.420 nan 0.000 0.217 274 P C 1.596 179.054 177.300 0.264 0.000 1.158 274 P CA 2.256 65.498 63.100 0.236 0.000 0.887 274 P CB -0.323 31.458 31.700 0.135 0.000 0.792 275 S N -1.256 114.467 115.700 0.039 0.000 2.382 275 S HA -0.196 4.272 4.470 -0.003 0.000 0.228 275 S C 1.989 176.731 174.600 0.237 0.000 1.027 275 S CA 2.123 60.330 58.200 0.012 0.000 0.991 275 S CB -2.194 60.803 63.200 -0.338 0.000 0.823 275 S HN 0.332 nan 8.310 nan 0.000 0.469 276 T N -0.070 114.583 114.554 0.165 0.000 2.867 276 T HA 0.050 4.398 4.350 -0.003 0.000 0.268 276 T C 1.762 176.584 174.700 0.204 0.000 1.057 276 T CA 1.080 63.281 62.100 0.167 0.000 1.136 276 T CB -0.836 68.076 68.868 0.073 0.000 0.874 276 T HN 0.263 nan 8.240 nan 0.000 0.466 277 V N 0.097 120.155 119.914 0.239 0.000 2.407 277 V HA 0.073 4.191 4.120 -0.003 0.000 0.245 277 V C 2.302 178.501 176.094 0.175 0.000 1.041 277 V CA 1.167 63.579 62.300 0.186 0.000 1.040 277 V CB -0.870 31.051 31.823 0.162 0.000 0.671 277 V HN 0.354 nan 8.190 nan 0.000 0.455 278 F N 0.915 120.945 119.950 0.133 0.000 2.234 278 F HA -0.079 4.447 4.527 -0.003 0.000 0.299 278 F C 2.403 178.307 175.800 0.174 0.000 1.087 278 F CA 1.243 59.338 58.000 0.159 0.000 1.340 278 F CB -0.670 38.416 39.000 0.144 0.000 1.031 278 F HN 0.086 nan 8.300 nan 0.000 0.500 279 A N -0.104 122.931 122.820 0.360 0.000 1.902 279 A HA -0.107 4.211 4.320 -0.003 0.000 0.217 279 A C 2.411 180.086 177.584 0.153 0.000 1.181 279 A CA 1.807 53.930 52.037 0.143 0.000 0.623 279 A CB -1.247 17.829 19.000 0.126 0.000 0.818 279 A HN 0.309 nan 8.150 nan 0.000 0.443 280 A N -1.562 121.348 122.820 0.149 0.000 1.873 280 A HA -0.063 4.255 4.320 -0.003 0.000 0.215 280 A C 2.153 179.798 177.584 0.102 0.000 1.186 280 A CA 1.587 53.688 52.037 0.106 0.000 0.616 280 A CB -0.885 18.155 19.000 0.066 0.000 0.823 280 A HN 0.701 nan 8.150 nan 0.000 0.442 281 Y N 1.637 121.920 120.300 -0.028 0.000 2.128 281 Y HA -0.222 4.326 4.550 -0.003 0.000 0.284 281 Y C 1.791 177.656 175.900 -0.058 0.000 1.154 281 Y CA 2.171 60.224 58.100 -0.077 0.000 1.149 281 Y CB -0.240 38.110 38.460 -0.184 0.000 0.976 281 Y HN 0.323 nan 8.280 nan 0.000 0.505 282 N N -0.782 117.894 118.700 -0.040 0.000 2.571 282 N HA -0.132 4.606 4.740 -0.003 0.000 0.189 282 N C 0.893 176.211 175.510 -0.320 0.000 1.154 282 N CA 0.905 53.841 53.050 -0.189 0.000 0.907 282 N CB -0.347 38.076 38.487 -0.107 0.000 0.977 282 N HN 0.546 nan 8.380 nan 0.000 0.449 283 H N -0.413 118.557 119.070 -0.166 0.000 2.586 283 H HA 0.261 4.815 4.556 -0.003 0.000 0.273 283 H C 0.226 175.452 175.328 -0.170 0.000 0.997 283 H CA -0.164 55.786 56.048 -0.164 0.000 1.177 283 H CB 0.913 30.579 29.762 -0.159 0.000 1.471 283 H HN 0.081 nan 8.280 nan 0.000 0.538 284 L N 1.892 123.038 121.223 -0.129 0.000 2.331 284 L HA 0.132 4.470 4.340 -0.003 0.000 0.278 284 L C 0.203 176.984 176.870 -0.150 0.000 1.106 284 L CA 0.226 54.980 54.840 -0.144 0.000 0.824 284 L CB 0.883 42.810 42.059 -0.221 0.000 1.142 284 L HN 0.049 nan 8.230 nan 0.000 0.443 285 E N 2.641 122.794 120.200 -0.079 0.000 2.751 285 E HA 0.332 4.681 4.350 -0.003 0.000 0.219 285 E C -0.573 176.003 176.600 -0.039 0.000 1.060 285 E CA -0.186 56.178 56.400 -0.060 0.000 0.893 285 E CB 1.405 31.091 29.700 -0.024 0.000 1.300 285 E HN 0.538 nan 8.360 nan 0.000 0.433 286 T N 0.027 114.548 114.554 -0.055 0.000 2.700 286 T HA 0.037 4.385 4.350 -0.003 0.000 0.307 286 T C -1.578 173.110 174.700 -0.021 0.000 1.580 286 T CA -0.855 61.230 62.100 -0.024 0.000 0.992 286 T CB 1.178 70.039 68.868 -0.013 0.000 1.577 286 T HN 0.109 nan 8.240 nan 0.000 0.496 287 D N 2.857 123.265 120.400 0.013 0.000 2.434 287 D HA 0.300 4.938 4.640 -0.003 0.000 0.252 287 D C 0.150 176.484 176.300 0.057 0.000 1.185 287 D CA 0.647 54.675 54.000 0.046 0.000 0.886 287 D CB 0.552 41.398 40.800 0.076 0.000 1.148 287 D HN 0.586 nan 8.370 nan 0.000 0.483 288 K N 0.696 121.133 120.400 0.062 0.000 2.533 288 K HA 0.663 4.981 4.320 -0.003 0.000 0.272 288 K C -1.607 175.111 176.600 0.197 0.000 0.985 288 K CA -0.989 55.359 56.287 0.101 0.000 0.876 288 K CB 2.540 35.030 32.500 -0.017 0.000 1.452 288 K HN 0.066 nan 8.250 nan 0.000 0.439 289 D N 0.904 121.451 120.400 0.244 0.000 2.931 289 D HA 0.291 4.929 4.640 -0.003 0.000 0.215 289 D C -2.137 174.127 176.300 -0.060 0.000 1.297 289 D CA -0.513 53.569 54.000 0.137 0.000 0.892 289 D CB 1.832 42.676 40.800 0.074 0.000 1.642 289 D HN 0.508 nan 8.370 nan 0.000 0.560 290 L N 3.322 124.315 121.223 -0.383 0.000 2.305 290 L HA 0.563 4.901 4.340 -0.003 0.000 0.284 290 L C -0.899 175.710 176.870 -0.434 0.000 1.013 290 L CA -0.448 53.986 54.840 -0.676 0.000 0.819 290 L CB 1.077 42.242 42.059 -1.490 0.000 1.227 290 L HN 0.178 nan 8.230 nan 0.000 0.417 291 K N 4.954 125.148 120.400 -0.343 0.000 2.262 291 K HA 0.425 4.744 4.320 -0.003 0.000 0.282 291 K C -1.024 175.238 176.600 -0.565 0.000 1.066 291 K CA -0.401 55.664 56.287 -0.369 0.000 0.901 291 K CB 1.585 34.038 32.500 -0.078 0.000 1.089 291 K HN 0.423 nan 8.250 nan 0.000 0.476 292 V N 4.803 124.362 119.914 -0.592 0.000 2.394 292 V HA 0.272 4.390 4.120 -0.003 0.000 0.282 292 V C -0.838 174.900 176.094 -0.594 0.000 1.031 292 V CA -0.788 61.263 62.300 -0.415 0.000 0.881 292 V CB 0.403 32.138 31.823 -0.148 0.000 0.982 292 V HN 0.495 nan 8.190 nan 0.000 0.451 293 Y N 4.226 124.533 120.300 0.012 0.000 2.388 293 Y HA 0.445 4.993 4.550 -0.003 0.000 0.328 293 Y C 1.063 177.013 175.900 0.084 0.000 0.963 293 Y CA -0.903 57.243 58.100 0.077 0.000 1.240 293 Y CB 1.319 39.825 38.460 0.076 0.000 1.118 293 Y HN 0.601 nan 8.280 nan 0.000 0.484 294 R N 1.476 122.003 120.500 0.045 0.000 2.105 294 R HA -0.163 4.175 4.340 -0.003 0.000 0.239 294 R C 0.090 176.211 176.300 -0.298 0.000 1.135 294 R CA 1.956 57.912 56.100 -0.239 0.000 0.967 294 R CB -0.385 29.560 30.300 -0.591 0.000 0.861 294 R HN 0.696 nan 8.270 nan 0.000 0.442 295 Y N -1.301 119.129 120.300 0.217 0.000 2.571 295 Y HA 0.351 4.899 4.550 -0.003 0.000 0.275 295 Y C -0.503 175.299 175.900 -0.164 0.000 1.179 295 Y CA -0.689 57.428 58.100 0.029 0.000 1.242 295 Y CB 0.113 38.542 38.460 -0.051 0.000 1.126 295 Y HN -0.148 nan 8.280 nan 0.000 0.524 296 F N -0.909 119.139 119.950 0.163 0.000 2.579 296 F HA 0.737 5.263 4.527 -0.003 0.000 0.324 296 F C 0.881 176.720 175.800 0.065 0.000 1.058 296 F CA -1.132 56.927 58.000 0.099 0.000 0.944 296 F CB 1.529 40.559 39.000 0.051 0.000 1.245 296 F HN -0.088 nan 8.300 nan 0.000 0.477 297 G N -1.025 107.893 108.800 0.197 0.000 3.211 297 G HA2 0.175 4.133 3.960 -0.003 0.000 0.167 297 G HA3 0.175 4.133 3.960 -0.003 0.000 0.167 297 G C -1.324 173.564 174.900 -0.020 0.000 1.212 297 G CA -0.511 44.645 45.100 0.093 0.000 0.928 297 G HN 0.600 nan 8.290 nan 0.000 0.607 298 H N 1.401 120.356 119.070 -0.192 0.000 3.392 298 H HA 0.351 4.905 4.556 -0.003 0.000 0.253 298 H C 0.323 175.507 175.328 -0.240 0.000 1.682 298 H CA 0.537 56.326 56.048 -0.432 0.000 1.535 298 H CB -0.644 28.957 29.762 -0.268 0.000 1.823 298 H HN 0.535 nan 8.280 nan 0.000 0.576 299 E N 2.128 122.174 120.200 -0.256 0.000 2.449 299 E HA 0.085 4.433 4.350 -0.003 0.000 0.278 299 E C -1.213 175.498 176.600 0.185 0.000 1.059 299 E CA -1.171 55.256 56.400 0.044 0.000 0.854 299 E CB 0.524 30.318 29.700 0.156 0.000 1.465 299 E HN 0.193 nan 8.360 nan 0.000 0.462 300 F N 1.915 121.933 119.950 0.114 0.000 2.543 300 F HA 0.345 4.870 4.527 -0.003 0.000 0.375 300 F C -0.436 175.378 175.800 0.023 0.000 1.075 300 F CA -0.057 58.001 58.000 0.097 0.000 1.225 300 F CB 0.310 39.353 39.000 0.072 0.000 1.099 300 F HN 0.297 nan 8.300 nan 0.000 0.561 301 I N 9.823 129.879 120.570 -0.856 0.000 2.371 301 I HA 0.196 4.364 4.170 -0.003 0.000 0.282 301 I C -1.755 173.617 176.117 -1.242 0.000 1.031 301 I CA -1.844 58.796 61.300 -1.100 0.000 1.180 301 I CB 1.191 38.542 38.000 -1.082 0.000 1.336 301 I HN 0.498 nan 8.210 nan 0.000 0.467 302 P HA -0.310 nan 4.420 nan 0.000 0.217 302 P C 1.640 178.702 177.300 -0.397 0.000 1.162 302 P CA 1.847 64.609 63.100 -0.565 0.000 0.901 302 P CB 0.312 31.926 31.700 -0.143 0.000 0.793 303 A N -1.582 120.994 122.820 -0.406 0.000 1.940 303 A HA -0.230 4.088 4.320 -0.003 0.000 0.219 303 A C 2.119 179.618 177.584 -0.141 0.000 1.176 303 A CA 1.664 53.577 52.037 -0.208 0.000 0.631 303 A CB -1.844 17.090 19.000 -0.109 0.000 0.814 303 A HN 0.192 nan 8.150 nan 0.000 0.446 304 F N 0.375 120.026 119.950 -0.497 0.000 2.325 304 F HA -0.063 4.462 4.527 -0.003 0.000 0.299 304 F C 2.230 177.926 175.800 -0.174 0.000 1.090 304 F CA 1.703 59.545 58.000 -0.262 0.000 1.392 304 F CB -0.284 38.493 39.000 -0.371 0.000 1.053 304 F HN 0.331 nan 8.300 nan 0.000 0.521 305 Q N 0.173 119.797 119.800 -0.293 0.000 2.124 305 Q HA -0.149 4.189 4.340 -0.003 0.000 0.202 305 Q C 1.978 177.869 176.000 -0.181 0.000 0.977 305 Q CA 2.602 58.278 55.803 -0.213 0.000 0.850 305 Q CB -0.737 27.968 28.738 -0.055 0.000 0.901 305 Q HN 0.364 nan 8.270 nan 0.000 0.429 306 T N 0.980 115.453 114.554 -0.134 0.000 2.777 306 T HA -0.110 4.238 4.350 -0.003 0.000 0.266 306 T C 1.379 176.027 174.700 -0.086 0.000 1.040 306 T CA 1.298 63.358 62.100 -0.067 0.000 1.141 306 T CB -0.192 68.663 68.868 -0.021 0.000 0.868 306 T HN 0.326 nan 8.240 nan 0.000 0.444 307 E N 1.428 121.533 120.200 -0.158 0.000 2.038 307 E HA -0.133 4.215 4.350 -0.003 0.000 0.195 307 E C 2.191 178.658 176.600 -0.221 0.000 1.000 307 E CA 1.080 57.383 56.400 -0.161 0.000 0.803 307 E CB -0.339 29.250 29.700 -0.185 0.000 0.750 307 E HN 0.469 nan 8.360 nan 0.000 0.448 308 K N 0.821 120.915 120.400 -0.509 0.000 2.001 308 K HA -0.161 4.157 4.320 -0.003 0.000 0.214 308 K C 2.430 179.037 176.600 0.012 0.000 1.050 308 K CA 1.277 57.364 56.287 -0.334 0.000 0.934 308 K CB -0.251 32.012 32.500 -0.394 0.000 0.718 308 K HN 0.032 nan 8.250 nan 0.000 0.443 309 L N 0.322 121.556 121.223 0.018 0.000 2.042 309 L HA -0.208 4.130 4.340 -0.003 0.000 0.210 309 L C 2.746 179.698 176.870 0.138 0.000 1.076 309 L CA 1.477 56.381 54.840 0.107 0.000 0.749 309 L CB -0.544 41.533 42.059 0.030 0.000 0.893 309 L HN 0.318 nan 8.230 nan 0.000 0.432 310 S N -0.443 115.315 115.700 0.096 0.000 2.368 310 S HA -0.222 4.246 4.470 -0.003 0.000 0.225 310 S C 1.957 176.644 174.600 0.145 0.000 1.030 310 S CA 1.249 59.511 58.200 0.103 0.000 0.999 310 S CB -0.328 62.919 63.200 0.078 0.000 0.844 310 S HN 0.404 nan 8.310 nan 0.000 0.459 311 F N 1.881 121.849 119.950 0.029 0.000 2.113 311 F HA 0.024 4.550 4.527 -0.002 0.000 0.297 311 F C 1.854 177.750 175.800 0.159 0.000 1.103 311 F CA 1.527 59.584 58.000 0.094 0.000 1.248 311 F CB -0.315 38.725 39.000 0.068 0.000 0.999 311 F HN 0.172 nan 8.300 nan 0.000 0.475 312 L N 0.066 121.418 121.223 0.214 0.000 2.083 312 L HA -0.236 4.103 4.340 -0.003 0.000 0.209 312 L C 2.613 179.582 176.870 0.164 0.000 1.083 312 L CA 1.714 56.621 54.840 0.111 0.000 0.752 312 L CB -0.911 41.184 42.059 0.060 0.000 0.899 312 L HN 0.321 nan 8.230 nan 0.000 0.433 313 Q N 0.679 120.595 119.800 0.193 0.000 2.084 313 Q HA -0.272 4.066 4.340 -0.003 0.000 0.202 313 Q C 2.298 178.315 176.000 0.027 0.000 0.978 313 Q CA 1.830 57.732 55.803 0.165 0.000 0.844 313 Q CB 0.034 28.855 28.738 0.139 0.000 0.898 313 Q HN 0.340 nan 8.270 nan 0.000 0.426 314 K N -0.806 119.547 120.400 -0.078 0.000 2.057 314 K HA -0.192 4.127 4.320 -0.003 0.000 0.207 314 K C 1.666 178.063 176.600 -0.338 0.000 1.049 314 K CA 1.516 57.662 56.287 -0.235 0.000 0.931 314 K CB -0.083 32.203 32.500 -0.357 0.000 0.714 314 K HN 0.415 nan 8.250 nan 0.000 0.440 315 H N -0.542 118.406 119.070 -0.202 0.000 2.544 315 H HA 0.097 4.651 4.556 -0.004 0.000 0.269 315 H C 1.643 176.928 175.328 -0.072 0.000 0.970 315 H CA 0.900 56.830 56.048 -0.196 0.000 1.219 315 H CB 0.562 30.087 29.762 -0.395 0.000 1.421 315 H HN 0.230 nan 8.280 nan 0.000 0.555 316 L N -0.884 120.399 121.223 0.099 0.000 2.713 316 L HA 0.147 4.485 4.340 -0.003 0.000 0.223 316 L C 0.517 177.459 176.870 0.121 0.000 1.040 316 L CA -0.026 54.906 54.840 0.153 0.000 0.894 316 L CB 0.382 42.608 42.059 0.279 0.000 1.361 316 L HN -0.047 nan 8.230 nan 0.000 0.490 317 L N 0.000 121.286 121.223 0.105 0.000 2.949 317 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 317 L CA 0.000 54.843 54.840 0.006 0.000 0.813 317 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502