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_I DATA FIRST_RESID 5 DATA SEQUENCE DLSLEELKKY KPKKTARPDF SDFWKKSLEE LRQVEAEPTL ESYDYPVKGV DATA SEQUENCE KVYRLTYQSF GHSKIEGFYA VPDQTGPHPA LVRFHGYNAS YDGGIHDIVN DATA SEQUENCE WALHGYATFG MLVRGQGGSE DTSVTPGGHA LGWMTKGILS KDTYYYRGVY DATA SEQUENCE LDAVRALEVI QSFPEVDEHR IGVIGGAQGG ALAIAAAALS DIPKVVVADY DATA SEQUENCE PYLSNFERAV DVALEQPYLE INSYFRRNSD PKVEEKAFET LSYFDLINLA DATA SEQUENCE GWVKQPTLMA IGLIDKITPP STVFAAYNHL ETDKDLKVYR YFGHEFIPAF DATA SEQUENCE QTEKLSFLQK HLL 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.229 176.300 -0.118 0.000 2.045 5 D CA 0.000 53.949 54.000 -0.084 0.000 0.868 5 D CB 0.000 40.760 40.800 -0.067 0.000 0.688 6 L N 0.691 121.810 121.223 -0.173 0.000 2.557 6 L HA 0.034 4.374 4.340 -0.000 0.000 0.308 6 L C 1.099 177.864 176.870 -0.175 0.000 1.283 6 L CA 0.404 55.123 54.840 -0.201 0.000 0.847 6 L CB -0.292 41.591 42.059 -0.293 0.000 1.088 6 L HN 0.455 nan 8.230 nan 0.000 0.537 7 S N 1.004 116.610 115.700 -0.157 0.000 2.601 7 S HA 0.180 4.650 4.470 -0.000 0.000 0.271 7 S C 0.765 175.254 174.600 -0.185 0.000 1.305 7 S CA -0.827 57.291 58.200 -0.137 0.000 1.022 7 S CB 1.422 64.562 63.200 -0.100 0.000 0.940 7 S HN 0.553 nan 8.310 nan 0.000 0.525 8 L N 1.659 122.781 121.223 -0.168 0.000 2.043 8 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 8 L C 2.287 179.042 176.870 -0.192 0.000 1.075 8 L CA 1.996 56.713 54.840 -0.206 0.000 0.752 8 L CB -1.424 40.565 42.059 -0.116 0.000 0.891 8 L HN 0.943 nan 8.230 nan 0.000 0.432 9 E N -0.793 119.335 120.200 -0.120 0.000 2.204 9 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 9 E C 1.956 178.497 176.600 -0.098 0.000 0.989 9 E CA 1.203 57.553 56.400 -0.084 0.000 0.824 9 E CB -0.005 29.662 29.700 -0.054 0.000 0.756 9 E HN 0.664 nan 8.360 nan 0.000 0.477 10 E N 0.475 120.597 120.200 -0.130 0.000 2.112 10 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 10 E C 2.138 178.643 176.600 -0.159 0.000 0.979 10 E CA 0.409 56.737 56.400 -0.120 0.000 0.814 10 E CB 0.063 29.682 29.700 -0.134 0.000 0.762 10 E HN 0.209 nan 8.360 nan 0.000 0.460 11 L N 1.204 122.228 121.223 -0.332 0.000 2.012 11 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 11 L C 2.289 178.921 176.870 -0.398 0.000 1.073 11 L CA 1.395 55.860 54.840 -0.624 0.000 0.748 11 L CB -0.336 40.890 42.059 -1.388 0.000 0.891 11 L HN 0.038 nan 8.230 nan 0.000 0.431 12 K N -0.173 120.092 120.400 -0.225 0.000 2.281 12 K HA -0.151 4.169 4.320 -0.000 0.000 0.203 12 K C 1.678 178.345 176.600 0.111 0.000 1.046 12 K CA 0.924 57.276 56.287 0.109 0.000 0.938 12 K CB 0.021 32.575 32.500 0.090 0.000 0.737 12 K HN 0.229 nan 8.250 nan 0.000 0.458 13 K N -0.195 120.232 120.400 0.045 0.000 2.353 13 K HA 0.019 4.338 4.320 -0.000 0.000 0.195 13 K C 0.008 176.654 176.600 0.077 0.000 1.031 13 K CA -0.090 56.223 56.287 0.044 0.000 1.079 13 K CB 0.170 32.681 32.500 0.017 0.000 0.857 13 K HN 0.070 nan 8.250 nan 0.000 0.535 14 Y N 3.200 123.476 120.300 -0.039 0.000 2.587 14 Y HA 0.015 4.565 4.550 -0.000 0.000 0.344 14 Y C -0.120 175.769 175.900 -0.018 0.000 1.061 14 Y CA -0.147 57.935 58.100 -0.031 0.000 1.370 14 Y CB 0.147 38.585 38.460 -0.038 0.000 1.163 14 Y HN -0.171 nan 8.280 nan 0.000 0.527 15 K N 9.355 129.470 120.400 -0.475 0.000 2.803 15 K HA 0.317 4.637 4.320 -0.000 0.000 0.229 15 K C -2.946 173.375 176.600 -0.466 0.000 1.084 15 K CA -1.686 54.272 56.287 -0.549 0.000 1.063 15 K CB 0.734 32.976 32.500 -0.430 0.000 1.254 15 K HN 0.429 nan 8.250 nan 0.000 0.551 16 P HA 0.024 nan 4.420 nan 0.000 0.269 16 P C -0.934 176.355 177.300 -0.017 0.000 1.215 16 P CA -0.153 62.806 63.100 -0.234 0.000 0.780 16 P CB 0.803 32.364 31.700 -0.231 0.000 0.898 17 K N 2.043 122.420 120.400 -0.039 0.000 2.401 17 K HA 0.091 4.411 4.320 -0.000 0.000 0.278 17 K C 0.675 177.223 176.600 -0.086 0.000 1.018 17 K CA -0.105 56.162 56.287 -0.034 0.000 0.981 17 K CB 0.387 32.855 32.500 -0.053 0.000 0.933 17 K HN 0.339 nan 8.250 nan 0.000 0.477 18 K N 0.917 121.234 120.400 -0.137 0.000 2.494 18 K HA -0.071 4.249 4.320 -0.000 0.000 0.273 18 K C 1.008 177.474 176.600 -0.224 0.000 0.970 18 K CA 0.678 56.793 56.287 -0.287 0.000 0.963 18 K CB 0.275 32.568 32.500 -0.346 0.000 0.913 18 K HN 0.705 nan 8.250 nan 0.000 0.502 19 T N -2.309 112.094 114.554 -0.253 0.000 3.132 19 T HA 0.252 4.601 4.350 -0.000 0.000 0.274 19 T C 0.405 174.950 174.700 -0.259 0.000 1.011 19 T CA -0.553 61.430 62.100 -0.195 0.000 0.899 19 T CB 0.447 69.241 68.868 -0.124 0.000 1.089 19 T HN 0.528 nan 8.240 nan 0.000 0.543 20 A N 2.082 124.672 122.820 -0.382 0.000 2.548 20 A HA 0.543 4.863 4.320 -0.000 0.000 0.247 20 A C 0.526 177.941 177.584 -0.281 0.000 1.067 20 A CA -0.254 51.494 52.037 -0.481 0.000 0.757 20 A CB 0.066 18.551 19.000 -0.859 0.000 0.996 20 A HN 0.410 nan 8.150 nan 0.000 0.504 21 R N 2.493 122.830 120.500 -0.271 0.000 2.637 21 R HA 0.344 4.684 4.340 -0.000 0.000 0.269 21 R C -1.688 174.631 176.300 0.032 0.000 1.089 21 R CA -1.717 54.311 56.100 -0.120 0.000 1.177 21 R CB -0.278 29.952 30.300 -0.118 0.000 1.091 21 R HN 0.447 nan 8.270 nan 0.000 0.540 22 P HA -0.121 nan 4.420 nan 0.000 0.219 22 P C -0.198 177.204 177.300 0.171 0.000 1.146 22 P CA 1.288 64.446 63.100 0.097 0.000 0.808 22 P CB 0.167 31.909 31.700 0.070 0.000 0.779 23 D N -2.211 118.321 120.400 0.221 0.000 2.388 23 D HA -0.017 4.623 4.640 -0.000 0.000 0.221 23 D C 1.382 177.924 176.300 0.403 0.000 1.133 23 D CA -0.583 53.575 54.000 0.263 0.000 0.831 23 D CB -1.085 39.838 40.800 0.205 0.000 0.962 23 D HN 0.106 nan 8.370 nan 0.000 0.502 24 F N 1.732 121.849 119.950 0.279 0.000 2.065 24 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 24 F C 2.404 178.513 175.800 0.516 0.000 1.112 24 F CA 1.867 60.082 58.000 0.359 0.000 1.212 24 F CB -0.261 38.808 39.000 0.115 0.000 0.975 24 F HN 0.051 nan 8.300 nan 0.000 0.476 25 S N -0.114 115.987 115.700 0.668 0.000 2.356 25 S HA -0.210 4.260 4.470 -0.000 0.000 0.223 25 S C 1.847 176.651 174.600 0.340 0.000 1.032 25 S CA 1.710 60.292 58.200 0.637 0.000 1.005 25 S CB -0.651 62.869 63.200 0.533 0.000 0.867 25 S HN 0.499 nan 8.310 nan 0.000 0.449 26 D N 0.413 120.960 120.400 0.245 0.000 2.117 26 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 26 D C 1.652 177.987 176.300 0.058 0.000 0.987 26 D CA 1.104 55.182 54.000 0.131 0.000 0.829 26 D CB -0.545 40.326 40.800 0.118 0.000 0.961 26 D HN 0.513 nan 8.370 nan 0.000 0.460 27 F N 0.441 120.327 119.950 -0.106 0.000 2.091 27 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 27 F C 2.067 177.616 175.800 -0.417 0.000 1.103 27 F CA 1.589 59.373 58.000 -0.360 0.000 1.228 27 F CB -0.669 37.950 39.000 -0.635 0.000 0.984 27 F HN -0.025 nan 8.300 nan 0.000 0.477 28 W N 0.919 122.025 121.300 -0.323 0.000 2.418 28 W HA -0.083 4.577 4.660 -0.000 0.000 0.292 28 W C 2.616 178.978 176.519 -0.262 0.000 1.213 28 W CA 0.978 58.099 57.345 -0.374 0.000 1.283 28 W CB -0.394 29.024 29.460 -0.070 0.000 1.119 28 W HN -0.129 nan 8.180 nan 0.000 0.542 29 K N 1.623 122.050 120.400 0.046 0.000 2.057 29 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 29 K C 1.462 178.026 176.600 -0.060 0.000 1.049 29 K CA 1.549 57.832 56.287 -0.006 0.000 0.931 29 K CB -0.278 32.224 32.500 0.004 0.000 0.714 29 K HN 0.172 nan 8.250 nan 0.000 0.440 30 K N 0.079 120.407 120.400 -0.121 0.000 2.167 30 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 30 K C 2.253 178.750 176.600 -0.171 0.000 1.052 30 K CA 1.009 57.220 56.287 -0.126 0.000 0.956 30 K CB 0.088 32.517 32.500 -0.119 0.000 0.735 30 K HN 0.049 nan 8.250 nan 0.000 0.451 31 S N 1.575 117.075 115.700 -0.333 0.000 2.368 31 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 31 S C 1.895 176.425 174.600 -0.115 0.000 1.029 31 S CA 0.936 58.929 58.200 -0.346 0.000 0.988 31 S CB -0.158 62.626 63.200 -0.693 0.000 0.838 31 S HN 0.181 nan 8.310 nan 0.000 0.462 32 L N 1.118 122.312 121.223 -0.048 0.000 2.083 32 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 32 L C 2.676 179.544 176.870 -0.003 0.000 1.083 32 L CA 1.243 56.084 54.840 0.001 0.000 0.752 32 L CB -0.408 41.655 42.059 0.006 0.000 0.899 32 L HN 0.264 nan 8.230 nan 0.000 0.433 33 E N 0.589 120.778 120.200 -0.018 0.000 2.107 33 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 33 E C 1.989 178.596 176.600 0.011 0.000 0.982 33 E CA 1.264 57.658 56.400 -0.009 0.000 0.809 33 E CB 0.027 29.716 29.700 -0.019 0.000 0.756 33 E HN 0.376 nan 8.360 nan 0.000 0.459 34 E N -0.737 119.480 120.200 0.029 0.000 2.204 34 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 34 E C 1.887 178.550 176.600 0.106 0.000 0.989 34 E CA 0.757 57.202 56.400 0.075 0.000 0.824 34 E CB -0.056 29.736 29.700 0.154 0.000 0.756 34 E HN 0.301 nan 8.360 nan 0.000 0.477 35 L N 0.843 122.141 121.223 0.126 0.000 2.131 35 L HA -0.051 4.289 4.340 -0.000 0.000 0.206 35 L C 2.258 179.154 176.870 0.044 0.000 1.087 35 L CA 1.528 56.445 54.840 0.127 0.000 0.767 35 L CB -0.270 41.859 42.059 0.116 0.000 0.917 35 L HN -0.078 nan 8.230 nan 0.000 0.441 36 R N -0.826 119.688 120.500 0.024 0.000 2.241 36 R HA -0.135 4.205 4.340 -0.000 0.000 0.224 36 R C 1.889 178.190 176.300 0.001 0.000 1.101 36 R CA 1.031 57.133 56.100 0.004 0.000 0.995 36 R CB -0.050 30.248 30.300 -0.004 0.000 0.870 36 R HN 0.549 nan 8.270 nan 0.000 0.463 37 Q N -0.100 119.700 119.800 -0.000 0.000 2.230 37 Q HA -0.004 4.336 4.340 -0.000 0.000 0.202 37 Q C 0.343 176.340 176.000 -0.006 0.000 0.963 37 Q CA 0.623 56.424 55.803 -0.003 0.000 0.866 37 Q CB 0.204 28.936 28.738 -0.009 0.000 0.931 37 Q HN 0.113 nan 8.270 nan 0.000 0.452 38 V N 2.668 122.558 119.914 -0.040 0.000 2.406 38 V HA 0.082 4.202 4.120 -0.000 0.000 0.272 38 V C 0.500 176.607 176.094 0.020 0.000 1.043 38 V CA -0.456 61.817 62.300 -0.045 0.000 0.915 38 V CB 1.465 33.184 31.823 -0.172 0.000 0.988 38 V HN 0.061 nan 8.190 nan 0.000 0.466 39 E N 2.815 123.049 120.200 0.058 0.000 2.344 39 E HA 0.220 4.570 4.350 -0.000 0.000 0.270 39 E C 1.038 177.675 176.600 0.062 0.000 1.021 39 E CA 0.312 56.741 56.400 0.048 0.000 0.887 39 E CB 1.800 31.531 29.700 0.051 0.000 0.997 39 E HN 0.768 nan 8.360 nan 0.000 0.429 40 A N 4.286 127.132 122.820 0.043 0.000 1.902 40 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 40 A C 0.626 178.265 177.584 0.091 0.000 1.181 40 A CA 1.299 53.376 52.037 0.067 0.000 0.623 40 A CB -0.411 18.579 19.000 -0.016 0.000 0.818 40 A HN 0.885 nan 8.150 nan 0.000 0.443 41 E N -0.677 119.557 120.200 0.056 0.000 2.238 41 E HA -0.156 4.194 4.350 -0.000 0.000 0.219 41 E C -2.150 174.492 176.600 0.071 0.000 1.275 41 E CA 0.285 56.718 56.400 0.055 0.000 0.714 41 E CB -1.721 28.012 29.700 0.056 0.000 1.154 41 E HN 0.645 nan 8.360 nan 0.000 0.363 42 P HA -0.038 nan 4.420 nan 0.000 0.268 42 P C -0.024 177.313 177.300 0.062 0.000 1.205 42 P CA 0.476 63.634 63.100 0.096 0.000 0.771 42 P CB 1.170 32.921 31.700 0.084 0.000 0.858 43 T N 0.299 114.889 114.554 0.060 0.000 2.916 43 T HA 0.671 5.021 4.350 -0.000 0.000 0.292 43 T C -1.012 173.707 174.700 0.031 0.000 1.055 43 T CA -0.841 61.280 62.100 0.035 0.000 1.009 43 T CB 1.396 70.289 68.868 0.042 0.000 1.118 43 T HN 0.209 nan 8.240 nan 0.000 0.497 44 L N 1.209 122.442 121.223 0.017 0.000 2.470 44 L HA 0.596 4.935 4.340 -0.000 0.000 0.268 44 L C -0.934 176.014 176.870 0.130 0.000 0.964 44 L CA -0.356 54.503 54.840 0.033 0.000 0.839 44 L CB 2.063 44.029 42.059 -0.155 0.000 1.276 44 L HN 0.921 nan 8.230 nan 0.000 0.403 45 E N 1.916 122.269 120.200 0.255 0.000 2.238 45 E HA 0.529 4.879 4.350 -0.000 0.000 0.267 45 E C -0.907 175.960 176.600 0.444 0.000 0.887 45 E CA -0.840 55.735 56.400 0.291 0.000 0.769 45 E CB 1.940 31.775 29.700 0.225 0.000 1.187 45 E HN 0.484 nan 8.360 nan 0.000 0.416 46 S N 1.456 117.362 115.700 0.343 0.000 2.576 46 S HA 0.162 4.631 4.470 -0.000 0.000 0.276 46 S C -1.056 173.664 174.600 0.200 0.000 1.339 46 S CA -0.089 58.211 58.200 0.167 0.000 1.039 46 S CB 0.175 63.422 63.200 0.078 0.000 0.902 46 S HN 0.379 nan 8.310 nan 0.000 0.516 47 Y N 1.677 121.953 120.300 -0.040 0.000 2.373 47 Y HA 0.265 4.815 4.550 -0.000 0.000 0.336 47 Y C -0.836 175.062 175.900 -0.003 0.000 0.979 47 Y CA -1.061 57.070 58.100 0.052 0.000 1.080 47 Y CB 1.053 39.619 38.460 0.177 0.000 1.190 47 Y HN 0.537 nan 8.280 nan 0.000 0.446 48 D N 5.050 125.201 120.400 -0.415 0.000 2.348 48 D HA 0.112 4.752 4.640 -0.000 0.000 0.253 48 D C -1.399 174.776 176.300 -0.208 0.000 1.161 48 D CA 0.782 54.623 54.000 -0.265 0.000 0.876 48 D CB 1.035 41.687 40.800 -0.248 0.000 1.160 48 D HN 0.564 nan 8.370 nan 0.000 0.459 49 Y N 2.902 123.105 120.300 -0.162 0.000 2.441 49 Y HA 0.212 4.762 4.550 -0.000 0.000 0.334 49 Y C -2.278 173.583 175.900 -0.064 0.000 1.061 49 Y CA -1.976 56.070 58.100 -0.090 0.000 1.032 49 Y CB 2.091 40.530 38.460 -0.035 0.000 1.266 49 Y HN 0.168 nan 8.280 nan 0.000 0.441 50 P HA 0.077 nan 4.420 nan 0.000 0.245 50 P C -0.919 176.366 177.300 -0.025 0.000 1.670 50 P CA 0.667 63.650 63.100 -0.196 0.000 1.146 50 P CB 0.250 31.785 31.700 -0.275 0.000 1.954 51 V N 1.832 121.832 119.914 0.144 0.000 2.971 51 V HA 0.440 4.559 4.120 -0.000 0.000 0.309 51 V C -0.844 175.292 176.094 0.069 0.000 1.130 51 V CA -1.094 61.307 62.300 0.168 0.000 0.964 51 V CB 3.100 35.099 31.823 0.293 0.000 1.029 51 V HN 0.249 nan 8.190 nan 0.000 0.427 52 K N 3.828 124.250 120.400 0.036 0.000 2.206 52 K HA 0.636 4.956 4.320 -0.000 0.000 0.264 52 K C 0.601 177.200 176.600 -0.002 0.000 0.967 52 K CA 0.383 56.676 56.287 0.009 0.000 0.844 52 K CB 1.322 33.821 32.500 -0.001 0.000 1.099 52 K HN 1.652 nan 8.250 nan 0.000 0.441 53 G N 1.487 110.282 108.800 -0.008 0.000 2.143 53 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.249 53 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.249 53 G C -0.568 174.314 174.900 -0.030 0.000 0.981 53 G CA 0.180 45.269 45.100 -0.017 0.000 0.665 53 G HN 0.496 nan 8.290 nan 0.000 0.528 54 V N -0.037 119.859 119.914 -0.030 0.000 2.808 54 V HA 0.539 4.659 4.120 -0.000 0.000 0.308 54 V C -0.111 175.945 176.094 -0.064 0.000 1.099 54 V CA -1.156 61.111 62.300 -0.054 0.000 0.920 54 V CB 2.106 33.891 31.823 -0.065 0.000 1.014 54 V HN 0.251 nan 8.190 nan 0.000 0.425 55 K N 2.797 123.151 120.400 -0.077 0.000 2.235 55 K HA 0.753 5.073 4.320 -0.000 0.000 0.266 55 K C -1.164 175.286 176.600 -0.251 0.000 0.980 55 K CA -0.554 55.643 56.287 -0.150 0.000 0.849 55 K CB 2.191 34.666 32.500 -0.042 0.000 1.098 55 K HN 0.449 nan 8.250 nan 0.000 0.445 56 V N 4.046 123.740 119.914 -0.367 0.000 2.513 56 V HA 0.461 4.581 4.120 -0.000 0.000 0.299 56 V C -0.957 174.917 176.094 -0.366 0.000 1.035 56 V CA -0.795 61.369 62.300 -0.228 0.000 0.889 56 V CB 0.714 32.507 31.823 -0.051 0.000 0.988 56 V HN 0.623 nan 8.190 nan 0.000 0.440 57 Y N 1.983 122.444 120.300 0.269 0.000 2.609 57 Y HA 0.752 5.302 4.550 -0.000 0.000 0.342 57 Y C -0.103 176.030 175.900 0.387 0.000 1.058 57 Y CA -1.186 57.113 58.100 0.332 0.000 1.055 57 Y CB 1.751 40.394 38.460 0.305 0.000 1.292 57 Y HN 0.494 nan 8.280 nan 0.000 0.476 58 R N 1.901 122.674 120.500 0.455 0.000 2.265 58 R HA 0.606 4.946 4.340 -0.000 0.000 0.328 58 R C -2.038 174.395 176.300 0.221 0.000 0.969 58 R CA -0.591 55.630 56.100 0.202 0.000 0.832 58 R CB 0.610 30.963 30.300 0.089 0.000 1.139 58 R HN 0.643 nan 8.270 nan 0.000 0.457 59 L N 3.880 125.236 121.223 0.221 0.000 2.329 59 L HA 0.738 5.078 4.340 -0.000 0.000 0.279 59 L C -0.875 176.059 176.870 0.107 0.000 1.014 59 L CA 0.142 55.072 54.840 0.150 0.000 0.814 59 L CB 2.032 44.123 42.059 0.054 0.000 1.257 59 L HN 0.886 nan 8.230 nan 0.000 0.424 60 T N 1.572 116.166 114.554 0.066 0.000 2.896 60 T HA 0.823 5.172 4.350 -0.000 0.000 0.297 60 T C -0.938 173.812 174.700 0.084 0.000 1.108 60 T CA -0.460 61.640 62.100 0.000 0.000 1.004 60 T CB 1.612 70.469 68.868 -0.018 0.000 1.159 60 T HN 0.808 nan 8.240 nan 0.000 0.499 61 Y N -1.343 118.955 120.300 -0.003 0.000 2.677 61 Y HA 0.678 5.228 4.550 -0.000 0.000 0.334 61 Y C -1.228 174.681 175.900 0.016 0.000 1.196 61 Y CA -1.487 56.606 58.100 -0.013 0.000 1.059 61 Y CB 0.915 39.339 38.460 -0.060 0.000 1.315 61 Y HN 0.558 nan 8.280 nan 0.000 0.455 62 Q N 1.763 121.703 119.800 0.233 0.000 2.235 62 Q HA 0.618 4.958 4.340 -0.000 0.000 0.250 62 Q C -0.693 175.445 176.000 0.229 0.000 0.909 62 Q CA -0.303 55.591 55.803 0.152 0.000 0.910 62 Q CB 2.071 30.889 28.738 0.132 0.000 1.223 62 Q HN 0.857 nan 8.270 nan 0.000 0.432 63 S N 0.928 116.713 115.700 0.141 0.000 2.911 63 S HA 0.522 4.992 4.470 -0.000 0.000 0.319 63 S C -0.946 173.708 174.600 0.090 0.000 1.154 63 S CA -0.678 57.627 58.200 0.176 0.000 0.857 63 S CB 0.365 63.718 63.200 0.254 0.000 1.279 63 S HN 0.470 nan 8.310 nan 0.000 0.593 64 F N 2.288 122.229 119.950 -0.015 0.000 2.594 64 F HA 0.328 4.854 4.527 -0.000 0.000 0.384 64 F C 1.566 177.314 175.800 -0.086 0.000 1.060 64 F CA 1.733 59.696 58.000 -0.062 0.000 1.278 64 F CB -0.187 38.805 39.000 -0.014 0.000 0.977 64 F HN 0.917 nan 8.300 nan 0.000 0.576 65 G N 5.260 113.538 108.800 -0.871 0.000 2.187 65 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.261 65 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.261 65 G C 0.303 175.074 174.900 -0.214 0.000 1.000 65 G CA 0.436 45.163 45.100 -0.620 0.000 0.718 65 G HN 1.494 nan 8.290 nan 0.000 0.519 66 H N -1.698 117.296 119.070 -0.127 0.000 2.862 66 H HA -0.165 4.391 4.556 -0.000 0.000 0.290 66 H C 0.654 175.959 175.328 -0.039 0.000 1.211 66 H CA 1.176 57.189 56.048 -0.058 0.000 1.140 66 H CB -1.907 27.817 29.762 -0.063 0.000 1.341 66 H HN 0.599 nan 8.280 nan 0.000 0.392 67 S N 0.699 116.418 115.700 0.031 0.000 2.513 67 S HA 0.238 4.708 4.470 -0.000 0.000 0.276 67 S C 0.837 175.435 174.600 -0.004 0.000 1.254 67 S CA -0.712 57.501 58.200 0.020 0.000 1.053 67 S CB 2.130 65.343 63.200 0.021 0.000 0.958 67 S HN 0.295 nan 8.310 nan 0.000 0.491 68 K N 4.061 124.447 120.400 -0.024 0.000 2.273 68 K HA 0.212 4.532 4.320 -0.000 0.000 0.287 68 K C -0.662 175.852 176.600 -0.144 0.000 1.089 68 K CA -0.373 55.871 56.287 -0.072 0.000 0.909 68 K CB 0.071 32.547 32.500 -0.041 0.000 1.123 68 K HN 0.401 nan 8.250 nan 0.000 0.473 69 I N 4.792 125.174 120.570 -0.313 0.000 2.396 69 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 69 I C 0.505 176.389 176.117 -0.387 0.000 0.999 69 I CA -0.261 60.796 61.300 -0.405 0.000 1.310 69 I CB 1.057 38.646 38.000 -0.686 0.000 1.404 69 I HN 0.774 nan 8.210 nan 0.000 0.496 70 E N 4.202 124.310 120.200 -0.154 0.000 2.431 70 E HA 0.908 5.258 4.350 -0.000 0.000 0.268 70 E C -0.609 176.026 176.600 0.058 0.000 0.953 70 E CA -1.144 55.235 56.400 -0.035 0.000 0.810 70 E CB 2.775 32.419 29.700 -0.093 0.000 1.369 70 E HN 0.690 nan 8.360 nan 0.000 0.440 71 G N -0.221 108.619 108.800 0.066 0.000 2.340 71 G HA2 0.289 4.249 3.960 -0.000 0.000 0.300 71 G HA3 0.289 4.249 3.960 -0.000 0.000 0.300 71 G C -1.692 173.228 174.900 0.033 0.000 1.488 71 G CA -1.141 43.908 45.100 -0.085 0.000 0.878 71 G HN 0.327 nan 8.290 nan 0.000 0.618 72 F N 0.163 120.170 119.950 0.096 0.000 2.389 72 F HA 0.584 5.111 4.527 -0.000 0.000 0.337 72 F C 0.067 176.115 175.800 0.414 0.000 1.112 72 F CA -0.145 57.950 58.000 0.159 0.000 1.192 72 F CB 1.419 40.401 39.000 -0.029 0.000 1.185 72 F HN 0.482 nan 8.300 nan 0.000 0.552 73 Y N 2.659 123.276 120.300 0.529 0.000 2.329 73 Y HA 0.674 5.224 4.550 -0.000 0.000 0.328 73 Y C -1.083 175.055 175.900 0.397 0.000 0.992 73 Y CA -1.423 56.970 58.100 0.489 0.000 1.151 73 Y CB 0.906 39.648 38.460 0.470 0.000 1.150 73 Y HN 0.626 nan 8.280 nan 0.000 0.450 74 A N 5.510 128.291 122.820 -0.065 0.000 2.330 74 A HA 0.853 5.173 4.320 -0.000 0.000 0.327 74 A C -1.668 175.722 177.584 -0.324 0.000 1.155 74 A CA -0.633 51.307 52.037 -0.160 0.000 0.803 74 A CB 1.102 20.057 19.000 -0.076 0.000 1.208 74 A HN 0.539 nan 8.150 nan 0.000 0.477 75 V N 3.300 123.063 119.914 -0.252 0.000 2.656 75 V HA 0.406 4.526 4.120 -0.000 0.000 0.307 75 V C -2.567 173.422 176.094 -0.175 0.000 1.051 75 V CA -1.950 60.217 62.300 -0.221 0.000 0.893 75 V CB 2.007 33.748 31.823 -0.137 0.000 0.999 75 V HN 0.772 nan 8.190 nan 0.000 0.426 76 P HA 0.075 nan 4.420 nan 0.000 0.267 76 P C -0.691 176.500 177.300 -0.181 0.000 1.205 76 P CA 0.034 62.961 63.100 -0.290 0.000 0.765 76 P CB 0.321 31.717 31.700 -0.507 0.000 0.828 77 D N 4.137 124.496 120.400 -0.068 0.000 2.470 77 D HA 0.102 4.742 4.640 -0.000 0.000 0.226 77 D C -0.424 175.899 176.300 0.039 0.000 1.196 77 D CA 0.218 54.220 54.000 0.004 0.000 0.979 77 D CB -0.388 40.412 40.800 0.001 0.000 1.059 77 D HN 0.336 nan 8.370 nan 0.000 0.515 78 Q N 0.197 120.062 119.800 0.108 0.000 2.903 78 Q HA 0.164 4.504 4.340 -0.000 0.000 0.277 78 Q C -1.062 175.066 176.000 0.215 0.000 0.933 78 Q CA -1.168 54.715 55.803 0.134 0.000 0.822 78 Q CB -0.381 28.424 28.738 0.112 0.000 1.693 78 Q HN 0.190 nan 8.270 nan 0.000 0.447 79 T N -0.333 114.284 114.554 0.106 0.000 2.905 79 T HA 0.415 4.765 4.350 -0.000 0.000 0.299 79 T C 0.685 175.320 174.700 -0.108 0.000 1.024 79 T CA 0.512 62.627 62.100 0.026 0.000 1.151 79 T CB 0.555 69.424 68.868 0.002 0.000 0.987 79 T HN 0.771 nan 8.240 nan 0.000 0.535 80 G N 3.191 111.782 108.800 -0.349 0.000 2.849 80 G HA2 0.641 4.601 3.960 -0.000 0.000 0.174 80 G HA3 0.641 4.601 3.960 -0.000 0.000 0.174 80 G C -2.264 172.456 174.900 -0.301 0.000 1.370 80 G CA -1.364 43.286 45.100 -0.750 0.000 1.040 80 G HN 0.700 nan 8.290 nan 0.000 0.582 81 P HA 0.251 nan 4.420 nan 0.000 0.269 81 P C -0.739 176.388 177.300 -0.288 0.000 1.209 81 P CA 0.182 63.142 63.100 -0.235 0.000 0.776 81 P CB 0.461 32.117 31.700 -0.073 0.000 0.876 82 H N 1.630 120.736 119.070 0.061 0.000 2.573 82 H HA 0.341 4.897 4.556 -0.000 0.000 0.351 82 H C -2.191 173.186 175.328 0.081 0.000 1.163 82 H CA -2.096 53.985 56.048 0.055 0.000 1.205 82 H CB 1.076 30.878 29.762 0.066 0.000 1.605 82 H HN 0.331 nan 8.280 nan 0.000 0.525 83 P HA 0.291 nan 4.420 nan 0.000 0.274 83 P C -0.874 176.603 177.300 0.294 0.000 1.237 83 P CA -0.366 62.860 63.100 0.209 0.000 0.793 83 P CB 1.186 33.005 31.700 0.199 0.000 0.977 84 A N 2.246 125.213 122.820 0.245 0.000 2.423 84 A HA 0.811 5.130 4.320 -0.000 0.000 0.304 84 A C -1.139 176.505 177.584 0.101 0.000 1.104 84 A CA -0.842 51.328 52.037 0.221 0.000 0.757 84 A CB 1.186 20.294 19.000 0.181 0.000 1.313 84 A HN 0.485 nan 8.150 nan 0.000 0.423 85 L N 1.073 122.315 121.223 0.031 0.000 2.436 85 L HA 0.503 4.843 4.340 -0.000 0.000 0.268 85 L C -1.182 175.596 176.870 -0.153 0.000 0.974 85 L CA -0.901 53.834 54.840 -0.174 0.000 0.826 85 L CB 2.227 44.008 42.059 -0.464 0.000 1.291 85 L HN 0.429 nan 8.230 nan 0.000 0.406 86 V N 3.376 123.153 119.914 -0.229 0.000 2.347 86 V HA 0.414 4.534 4.120 -0.000 0.000 0.280 86 V C 0.093 175.802 176.094 -0.642 0.000 1.021 86 V CA -0.516 61.583 62.300 -0.335 0.000 0.847 86 V CB 1.486 33.133 31.823 -0.294 0.000 0.990 86 V HN 0.674 nan 8.190 nan 0.000 0.444 87 R N 4.681 124.804 120.500 -0.630 0.000 2.346 87 R HA 0.571 4.911 4.340 -0.000 0.000 0.311 87 R C -1.548 174.373 176.300 -0.630 0.000 0.983 87 R CA -0.406 55.365 56.100 -0.548 0.000 0.880 87 R CB 0.860 30.970 30.300 -0.316 0.000 1.100 87 R HN 0.517 nan 8.270 nan 0.000 0.453 88 F N 3.768 123.667 119.950 -0.085 0.000 2.458 88 F HA 0.277 4.804 4.527 -0.000 0.000 0.336 88 F C 0.528 176.312 175.800 -0.026 0.000 1.114 88 F CA -0.896 57.045 58.000 -0.098 0.000 0.987 88 F CB 1.253 40.191 39.000 -0.105 0.000 1.130 88 F HN 0.681 nan 8.300 nan 0.000 0.458 89 H N 0.381 119.566 119.070 0.192 0.000 2.509 89 H HA 0.709 5.264 4.556 -0.000 0.000 0.359 89 H C 0.318 175.756 175.328 0.182 0.000 1.253 89 H CA -0.960 55.182 56.048 0.156 0.000 1.373 89 H CB 0.281 30.108 29.762 0.108 0.000 1.555 89 H HN 0.697 nan 8.280 nan 0.000 0.586 90 G N -0.862 108.189 108.800 0.420 0.000 2.572 90 G HA2 0.126 4.085 3.960 -0.000 0.000 0.261 90 G HA3 0.126 4.085 3.960 -0.000 0.000 0.261 90 G C -1.109 174.040 174.900 0.414 0.000 1.197 90 G CA -0.766 44.551 45.100 0.362 0.000 0.870 90 G HN 0.738 nan 8.290 nan 0.000 0.548 91 Y N 1.002 121.410 120.300 0.180 0.000 2.770 91 Y HA -0.040 4.510 4.550 -0.000 0.000 0.342 91 Y C 1.341 177.344 175.900 0.172 0.000 1.221 91 Y CA 0.973 59.163 58.100 0.149 0.000 1.560 91 Y CB 0.019 38.498 38.460 0.031 0.000 1.213 91 Y HN 0.829 nan 8.280 nan 0.000 0.525 92 N N 2.894 121.459 118.700 -0.226 0.000 2.693 92 N HA -0.261 4.479 4.740 -0.000 0.000 0.249 92 N C -0.532 175.001 175.510 0.037 0.000 1.119 92 N CA 1.148 54.129 53.050 -0.114 0.000 0.717 92 N CB -1.138 37.346 38.487 -0.004 0.000 1.071 92 N HN 0.711 nan 8.380 nan 0.000 0.555 93 A N -1.177 121.705 122.820 0.103 0.000 2.594 93 A HA 0.433 4.753 4.320 -0.000 0.000 0.287 93 A C 0.475 178.150 177.584 0.153 0.000 1.227 93 A CA 0.321 52.482 52.037 0.207 0.000 0.952 93 A CB 0.331 19.497 19.000 0.276 0.000 1.161 93 A HN 0.381 nan 8.150 nan 0.000 0.524 94 S N 0.156 115.768 115.700 -0.146 0.000 2.429 94 S HA 0.648 5.118 4.470 -0.000 0.000 0.302 94 S C -1.365 173.179 174.600 -0.094 0.000 1.115 94 S CA -0.224 57.837 58.200 -0.232 0.000 1.095 94 S CB 0.103 62.822 63.200 -0.801 0.000 0.987 94 S HN 0.287 nan 8.310 nan 0.000 0.474 95 Y N 2.675 122.942 120.300 -0.056 0.000 2.341 95 Y HA 0.298 4.848 4.550 -0.000 0.000 0.338 95 Y C 0.508 176.423 175.900 0.024 0.000 0.965 95 Y CA -0.925 57.176 58.100 0.001 0.000 1.108 95 Y CB 1.230 39.712 38.460 0.036 0.000 1.180 95 Y HN 0.690 nan 8.280 nan 0.000 0.458 96 D N 2.709 123.194 120.400 0.142 0.000 2.737 96 D HA -0.192 4.448 4.640 -0.000 0.000 0.233 96 D C 1.347 177.765 176.300 0.196 0.000 1.155 96 D CA 1.892 55.982 54.000 0.151 0.000 0.667 96 D CB -1.015 39.874 40.800 0.148 0.000 1.060 96 D HN 1.088 nan 8.370 nan 0.000 0.427 97 G N -1.200 107.677 108.800 0.128 0.000 2.187 97 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.261 97 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.261 97 G C 1.127 176.139 174.900 0.186 0.000 1.000 97 G CA 0.950 46.139 45.100 0.149 0.000 0.718 97 G HN 1.609 nan 8.290 nan 0.000 0.519 98 G N -0.616 108.260 108.800 0.127 0.000 2.379 98 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.297 98 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.297 98 G C 1.185 176.116 174.900 0.052 0.000 1.004 98 G CA 0.912 46.076 45.100 0.107 0.000 0.921 98 G HN 1.620 nan 8.290 nan 0.000 0.511 99 I N -0.937 119.587 120.570 -0.077 0.000 2.264 99 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 99 I C 2.501 178.429 176.117 -0.314 0.000 1.111 99 I CA 1.820 62.914 61.300 -0.343 0.000 1.382 99 I CB -0.089 37.420 38.000 -0.818 0.000 1.060 99 I HN 0.440 nan 8.210 nan 0.000 0.418 100 H N 0.996 120.063 119.070 -0.006 0.000 2.353 100 H HA -0.164 4.392 4.556 -0.000 0.000 0.300 100 H C 1.824 177.135 175.328 -0.029 0.000 1.090 100 H CA 1.784 57.845 56.048 0.021 0.000 1.327 100 H CB -0.568 29.242 29.762 0.079 0.000 1.383 100 H HN 0.485 nan 8.280 nan 0.000 0.508 101 D N 0.768 121.237 120.400 0.115 0.000 2.117 101 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 101 D C 2.317 178.706 176.300 0.149 0.000 0.987 101 D CA 0.509 54.561 54.000 0.087 0.000 0.829 101 D CB 0.019 40.910 40.800 0.152 0.000 0.961 101 D HN 0.233 nan 8.370 nan 0.000 0.460 102 I N 1.207 121.865 120.570 0.146 0.000 2.163 102 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 102 I C 2.681 178.852 176.117 0.089 0.000 1.085 102 I CA 0.728 62.133 61.300 0.175 0.000 1.347 102 I CB -1.293 36.766 38.000 0.098 0.000 1.044 102 I HN -0.088 nan 8.210 nan 0.000 0.408 103 V N 1.632 121.484 119.914 -0.105 0.000 2.407 103 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 103 V C 2.288 178.361 176.094 -0.034 0.000 1.055 103 V CA 1.756 63.945 62.300 -0.185 0.000 1.049 103 V CB -0.856 30.652 31.823 -0.525 0.000 0.662 103 V HN 0.407 nan 8.190 nan 0.000 0.455 104 N N -0.878 117.817 118.700 -0.009 0.000 2.120 104 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 104 N C 1.515 177.089 175.510 0.106 0.000 1.024 104 N CA 1.481 54.531 53.050 -0.000 0.000 0.852 104 N CB -0.441 37.986 38.487 -0.099 0.000 1.003 104 N HN 0.620 nan 8.380 nan 0.000 0.424 105 W N 1.535 122.920 121.300 0.142 0.000 2.363 105 W HA -0.061 4.599 4.660 -0.000 0.000 0.296 105 W C 2.424 179.091 176.519 0.246 0.000 1.212 105 W CA 1.166 58.618 57.345 0.180 0.000 1.260 105 W CB -0.217 29.282 29.460 0.066 0.000 1.131 105 W HN 0.065 nan 8.180 nan 0.000 0.530 106 A N -0.008 123.009 122.820 0.329 0.000 1.877 106 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 106 A C 1.877 179.520 177.584 0.100 0.000 1.186 106 A CA 1.321 53.457 52.037 0.164 0.000 0.620 106 A CB -1.059 17.959 19.000 0.029 0.000 0.822 106 A HN 0.279 nan 8.150 nan 0.000 0.443 107 L N -0.994 120.269 121.223 0.067 0.000 2.353 107 L HA -0.171 4.169 4.340 -0.000 0.000 0.220 107 L C 2.091 178.926 176.870 -0.059 0.000 1.133 107 L CA 0.847 55.672 54.840 -0.025 0.000 0.798 107 L CB -0.552 41.466 42.059 -0.070 0.000 0.922 107 L HN 0.506 nan 8.230 nan 0.000 0.445 108 H N -0.471 118.647 119.070 0.079 0.000 2.539 108 H HA 0.075 4.631 4.556 -0.000 0.000 0.267 108 H C 1.560 176.884 175.328 -0.007 0.000 0.982 108 H CA 0.893 57.007 56.048 0.110 0.000 1.146 108 H CB 0.683 30.618 29.762 0.288 0.000 1.382 108 H HN 0.461 nan 8.280 nan 0.000 0.577 109 G N 0.176 108.993 108.800 0.028 0.000 2.168 109 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.197 109 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.197 109 G C -0.615 174.122 174.900 -0.272 0.000 0.997 109 G CA -0.433 44.559 45.100 -0.180 0.000 0.658 109 G HN 0.291 nan 8.290 nan 0.000 0.513 110 Y N 0.656 121.041 120.300 0.141 0.000 2.377 110 Y HA 0.679 5.229 4.550 -0.000 0.000 0.339 110 Y C 0.651 176.600 175.900 0.081 0.000 1.011 110 Y CA -0.483 57.694 58.100 0.130 0.000 1.093 110 Y CB 1.930 40.487 38.460 0.163 0.000 1.201 110 Y HN 0.408 nan 8.280 nan 0.000 0.455 111 A N 2.776 125.741 122.820 0.242 0.000 2.395 111 A HA 0.501 4.821 4.320 -0.000 0.000 0.286 111 A C -0.217 177.538 177.584 0.285 0.000 1.193 111 A CA -0.168 51.978 52.037 0.182 0.000 0.852 111 A CB -0.534 18.654 19.000 0.314 0.000 1.118 111 A HN 0.707 nan 8.150 nan 0.000 0.524 112 T N 2.591 117.275 114.554 0.218 0.000 2.829 112 T HA 0.544 4.894 4.350 -0.000 0.000 0.280 112 T C -0.996 173.985 174.700 0.470 0.000 0.999 112 T CA -0.128 62.135 62.100 0.271 0.000 0.983 112 T CB 0.899 69.882 68.868 0.190 0.000 0.968 112 T HN 0.484 nan 8.240 nan 0.000 0.446 113 F N 2.247 122.341 119.950 0.241 0.000 2.460 113 F HA 0.645 5.172 4.527 -0.000 0.000 0.341 113 F C 0.146 175.972 175.800 0.043 0.000 1.130 113 F CA -1.184 56.960 58.000 0.240 0.000 0.962 113 F CB 1.134 40.227 39.000 0.156 0.000 1.171 113 F HN 0.645 nan 8.300 nan 0.000 0.436 114 G N 7.587 116.100 108.800 -0.478 0.000 2.571 114 G HA2 0.326 4.286 3.960 -0.000 0.000 0.327 114 G HA3 0.326 4.286 3.960 -0.000 0.000 0.327 114 G C -0.415 173.943 174.900 -0.904 0.000 1.008 114 G CA -0.711 44.075 45.100 -0.525 0.000 1.136 114 G HN 0.789 nan 8.290 nan 0.000 0.444 115 M N 3.385 122.376 119.600 -1.016 0.000 2.238 115 M HA 0.284 4.764 4.480 -0.000 0.000 0.350 115 M C -0.513 175.707 176.300 -0.133 0.000 1.321 115 M CA -0.078 54.852 55.300 -0.617 0.000 1.097 115 M CB 0.392 32.936 32.600 -0.094 0.000 1.713 115 M HN 0.201 nan 8.290 nan 0.000 0.455 116 L N 6.157 127.354 121.223 -0.044 0.000 2.265 116 L HA 0.344 4.684 4.340 -0.000 0.000 0.288 116 L C -0.482 176.451 176.870 0.104 0.000 1.058 116 L CA -0.990 53.926 54.840 0.126 0.000 0.809 116 L CB 1.155 43.224 42.059 0.017 0.000 1.179 116 L HN 0.457 nan 8.230 nan 0.000 0.429 117 V N 4.224 124.230 119.914 0.153 0.000 2.521 117 V HA 0.083 4.203 4.120 -0.000 0.000 0.286 117 V C 0.824 176.883 176.094 -0.057 0.000 1.034 117 V CA -0.570 61.714 62.300 -0.027 0.000 1.045 117 V CB 0.307 32.033 31.823 -0.160 0.000 0.974 117 V HN 0.732 nan 8.190 nan 0.000 0.480 118 R N 4.234 124.685 120.500 -0.081 0.000 3.097 118 R HA -0.088 4.252 4.340 -0.000 0.000 0.253 118 R C 1.527 177.807 176.300 -0.034 0.000 0.766 118 R CA 0.938 57.009 56.100 -0.047 0.000 1.062 118 R CB -0.741 29.519 30.300 -0.068 0.000 0.935 118 R HN 1.237 nan 8.270 nan 0.000 0.388 119 G N 1.957 110.766 108.800 0.015 0.000 2.257 119 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.267 119 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.267 119 G C 0.723 175.634 174.900 0.019 0.000 0.984 119 G CA 0.867 46.029 45.100 0.103 0.000 0.626 119 G HN 0.644 nan 8.290 nan 0.000 0.540 120 Q N -0.728 118.908 119.800 -0.274 0.000 1.786 120 Q HA 0.358 4.698 4.340 -0.000 0.000 0.353 120 Q C 2.754 178.657 176.000 -0.161 0.000 0.943 120 Q CA 0.551 56.123 55.803 -0.385 0.000 0.879 120 Q CB -0.430 27.972 28.738 -0.560 0.000 1.049 120 Q HN 0.426 nan 8.270 nan 0.000 0.435 121 G N -0.467 108.240 108.800 -0.154 0.000 2.598 121 G HA2 0.275 4.235 3.960 -0.000 0.000 0.215 121 G HA3 0.275 4.235 3.960 -0.000 0.000 0.215 121 G C 0.368 175.204 174.900 -0.107 0.000 1.131 121 G CA 0.723 45.685 45.100 -0.229 0.000 0.785 121 G HN 0.522 nan 8.290 nan 0.000 0.539 122 G N -2.082 106.687 108.800 -0.052 0.000 2.344 122 G HA2 0.496 4.456 3.960 -0.000 0.000 0.282 122 G HA3 0.496 4.456 3.960 -0.000 0.000 0.282 122 G C -0.565 174.315 174.900 -0.033 0.000 1.281 122 G CA 0.225 45.295 45.100 -0.050 0.000 0.877 122 G HN 1.041 nan 8.290 nan 0.000 0.494 123 S N -1.223 114.449 115.700 -0.047 0.000 3.349 123 S HA -0.093 4.377 4.470 -0.000 0.000 0.854 123 S C -0.120 174.468 174.600 -0.021 0.000 1.140 123 S CA 0.838 59.010 58.200 -0.048 0.000 1.044 123 S CB -0.274 62.896 63.200 -0.050 0.000 0.716 123 S HN 1.202 nan 8.310 nan 0.000 0.271 124 E N 0.816 121.003 120.200 -0.022 0.000 2.266 124 E HA 0.411 4.761 4.350 -0.000 0.000 0.277 124 E C -0.967 175.644 176.600 0.018 0.000 1.018 124 E CA -0.576 55.827 56.400 0.004 0.000 0.840 124 E CB 0.892 30.592 29.700 -0.001 0.000 1.082 124 E HN 0.474 nan 8.360 nan 0.000 0.395 125 D N 2.971 123.399 120.400 0.046 0.000 2.453 125 D HA 0.091 4.731 4.640 -0.000 0.000 0.238 125 D C 0.479 176.813 176.300 0.056 0.000 1.088 125 D CA -0.449 53.589 54.000 0.063 0.000 0.854 125 D CB 1.403 42.275 40.800 0.121 0.000 1.076 125 D HN 0.478 nan 8.370 nan 0.000 0.533 126 T N -0.314 114.262 114.554 0.037 0.000 3.100 126 T HA 0.044 4.394 4.350 -0.000 0.000 0.253 126 T C 0.887 175.600 174.700 0.021 0.000 1.118 126 T CA -0.139 61.974 62.100 0.022 0.000 1.058 126 T CB -0.306 68.564 68.868 0.003 0.000 0.953 126 T HN 0.290 nan 8.240 nan 0.000 0.515 127 S N 1.717 117.442 115.700 0.043 0.000 2.537 127 S HA 0.377 4.847 4.470 -0.000 0.000 0.286 127 S C 0.288 174.920 174.600 0.052 0.000 1.299 127 S CA -0.886 57.346 58.200 0.053 0.000 1.067 127 S CB 0.444 63.700 63.200 0.093 0.000 0.864 127 S HN 0.225 nan 8.310 nan 0.000 0.494 128 V N 3.534 123.473 119.914 0.042 0.000 3.096 128 V HA 0.169 4.289 4.120 -0.000 0.000 0.306 128 V C 0.888 177.012 176.094 0.049 0.000 1.088 128 V CA -0.194 62.130 62.300 0.041 0.000 1.129 128 V CB 1.125 32.968 31.823 0.033 0.000 1.014 128 V HN 1.027 nan 8.190 nan 0.000 0.486 129 T N 6.084 120.671 114.554 0.055 0.000 2.832 129 T HA 0.263 4.613 4.350 -0.000 0.000 0.313 129 T C -1.469 173.275 174.700 0.074 0.000 1.035 129 T CA -0.670 61.473 62.100 0.071 0.000 0.950 129 T CB 1.243 70.174 68.868 0.105 0.000 0.984 129 T HN 0.618 nan 8.240 nan 0.000 0.486 130 P HA 0.032 nan 4.420 nan 0.000 0.214 130 P C 0.894 178.240 177.300 0.077 0.000 1.163 130 P CA 0.934 64.074 63.100 0.067 0.000 0.889 130 P CB 0.203 31.942 31.700 0.065 0.000 0.790 131 G N -2.785 106.080 108.800 0.108 0.000 2.815 131 G HA2 0.521 4.481 3.960 -0.000 0.000 0.305 131 G HA3 0.521 4.481 3.960 -0.000 0.000 0.305 131 G C -0.613 174.375 174.900 0.147 0.000 1.277 131 G CA -0.208 44.957 45.100 0.108 0.000 0.795 131 G HN 0.245 nan 8.290 nan 0.000 0.528 132 G N -1.125 107.742 108.800 0.111 0.000 2.554 132 G HA2 0.546 4.506 3.960 -0.000 0.000 0.238 132 G HA3 0.546 4.506 3.960 -0.000 0.000 0.238 132 G C -0.176 174.868 174.900 0.241 0.000 1.259 132 G CA 0.848 45.992 45.100 0.074 0.000 0.843 132 G HN 1.460 nan 8.290 nan 0.000 0.582 133 H N -1.969 117.193 119.070 0.153 0.000 2.967 133 H HA 0.692 5.247 4.556 -0.000 0.000 0.318 133 H C -0.175 175.239 175.328 0.143 0.000 1.375 133 H CA -0.523 55.664 56.048 0.233 0.000 1.132 133 H CB 0.679 30.454 29.762 0.021 0.000 1.848 133 H HN 0.761 nan 8.280 nan 0.000 0.524 134 A N 1.302 124.316 122.820 0.323 0.000 2.386 134 A HA 0.351 4.671 4.320 -0.000 0.000 0.248 134 A C 0.182 177.826 177.584 0.101 0.000 1.082 134 A CA -0.722 51.401 52.037 0.143 0.000 0.789 134 A CB 0.038 19.127 19.000 0.149 0.000 1.025 134 A HN 0.838 nan 8.150 nan 0.000 0.490 135 L N 1.685 122.903 121.223 -0.008 0.000 2.667 135 L HA 0.352 4.692 4.340 -0.000 0.000 0.278 135 L C 0.823 177.668 176.870 -0.042 0.000 1.217 135 L CA 1.505 56.309 54.840 -0.060 0.000 0.935 135 L CB -0.566 41.456 42.059 -0.062 0.000 1.193 135 L HN 1.357 nan 8.230 nan 0.000 0.493 136 G N 4.283 112.982 108.800 -0.167 0.000 2.353 136 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.615 136 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.615 136 G C -0.320 174.365 174.900 -0.358 0.000 1.280 136 G CA -0.159 44.785 45.100 -0.261 0.000 1.000 136 G HN 0.650 nan 8.290 nan 0.000 0.516 137 W N -0.250 120.995 121.300 -0.092 0.000 2.872 137 W HA 0.125 4.785 4.660 -0.000 0.000 0.266 137 W C 2.491 178.766 176.519 -0.405 0.000 1.276 137 W CA 0.635 57.655 57.345 -0.541 0.000 1.471 137 W CB -0.334 28.494 29.460 -1.054 0.000 1.071 137 W HN 0.372 nan 8.180 nan 0.000 0.619 138 M N 0.448 120.165 119.600 0.195 0.000 2.192 138 M HA -0.141 4.339 4.480 -0.000 0.000 0.259 138 M C 1.587 177.944 176.300 0.095 0.000 1.071 138 M CA 2.047 57.472 55.300 0.208 0.000 1.082 138 M CB -1.991 30.717 32.600 0.181 0.000 1.373 138 M HN -0.022 nan 8.290 nan 0.000 0.408 139 T N -3.889 110.613 114.554 -0.087 0.000 3.132 139 T HA 0.192 4.542 4.350 -0.000 0.000 0.274 139 T C 0.437 174.940 174.700 -0.328 0.000 1.011 139 T CA -0.466 61.496 62.100 -0.229 0.000 0.899 139 T CB 0.284 68.894 68.868 -0.429 0.000 1.089 139 T HN 0.207 nan 8.240 nan 0.000 0.543 140 K N 1.821 121.935 120.400 -0.477 0.000 2.402 140 K HA 0.384 4.704 4.320 -0.000 0.000 0.285 140 K C 1.233 177.710 176.600 -0.205 0.000 1.054 140 K CA 0.829 56.748 56.287 -0.613 0.000 1.001 140 K CB -0.520 31.618 32.500 -0.604 0.000 0.946 140 K HN 0.446 nan 8.250 nan 0.000 0.473 141 G N 4.574 113.316 108.800 -0.098 0.000 2.198 141 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.260 141 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.260 141 G C 0.468 175.424 174.900 0.094 0.000 1.025 141 G CA 0.347 45.461 45.100 0.022 0.000 0.769 141 G HN 0.807 nan 8.290 nan 0.000 0.507 142 I N -0.466 120.114 120.570 0.017 0.000 2.916 142 I HA 0.082 4.252 4.170 -0.000 0.000 0.267 142 I C 2.041 178.082 176.117 -0.126 0.000 1.263 142 I CA 0.611 61.849 61.300 -0.104 0.000 1.471 142 I CB 0.027 37.810 38.000 -0.363 0.000 1.089 142 I HN 0.355 nan 8.210 nan 0.000 0.468 143 L N -0.305 120.900 121.223 -0.029 0.000 2.627 143 L HA 0.118 4.457 4.340 -0.000 0.000 0.233 143 L C 0.507 177.379 176.870 0.003 0.000 1.144 143 L CA 0.117 54.965 54.840 0.014 0.000 0.892 143 L CB -0.306 41.797 42.059 0.073 0.000 1.039 143 L HN 0.152 nan 8.230 nan 0.000 0.442 144 S N -0.498 115.195 115.700 -0.011 0.000 2.563 144 S HA 0.183 4.653 4.470 -0.000 0.000 0.279 144 S C 0.650 175.230 174.600 -0.033 0.000 1.155 144 S CA -0.863 57.320 58.200 -0.027 0.000 0.928 144 S CB 1.271 64.472 63.200 0.002 0.000 1.107 144 S HN 0.347 nan 8.310 nan 0.000 0.462 145 K N 2.501 122.799 120.400 -0.170 0.000 2.209 145 K HA -0.078 4.241 4.320 -0.000 0.000 0.204 145 K C 0.513 177.113 176.600 -0.001 0.000 1.048 145 K CA 1.579 57.706 56.287 -0.267 0.000 0.940 145 K CB -0.208 31.527 32.500 -1.276 0.000 0.729 145 K HN 0.490 nan 8.250 nan 0.000 0.451 146 D N 1.271 121.686 120.400 0.025 0.000 2.224 146 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 146 D C 1.708 178.111 176.300 0.172 0.000 0.965 146 D CA 1.833 55.929 54.000 0.162 0.000 0.852 146 D CB 0.192 41.056 40.800 0.107 0.000 0.947 146 D HN 0.560 nan 8.370 nan 0.000 0.494 147 T N -2.728 111.901 114.554 0.126 0.000 3.040 147 T HA -0.016 4.334 4.350 -0.000 0.000 0.250 147 T C 0.721 175.483 174.700 0.103 0.000 1.058 147 T CA -0.543 61.626 62.100 0.115 0.000 0.988 147 T CB -0.336 68.580 68.868 0.081 0.000 0.993 147 T HN -0.100 nan 8.240 nan 0.000 0.519 148 Y N 2.363 122.625 120.300 -0.062 0.000 2.610 148 Y HA 0.171 4.721 4.550 -0.000 0.000 0.332 148 Y C 1.392 177.152 175.900 -0.234 0.000 1.201 148 Y CA -1.845 56.131 58.100 -0.207 0.000 1.465 148 Y CB 0.192 38.398 38.460 -0.422 0.000 1.283 148 Y HN 0.205 nan 8.280 nan 0.000 0.563 149 Y N 5.024 124.700 120.300 -1.040 0.000 2.062 149 Y HA -0.387 4.163 4.550 -0.000 0.000 0.276 149 Y C 1.343 176.711 175.900 -0.887 0.000 1.189 149 Y CA 2.371 59.931 58.100 -0.900 0.000 1.130 149 Y CB -0.732 37.148 38.460 -0.966 0.000 0.959 149 Y HN 0.748 nan 8.280 nan 0.000 0.499 150 Y N 0.230 119.835 120.300 -1.158 0.000 2.632 150 Y HA -0.027 4.523 4.550 -0.000 0.000 0.301 150 Y C 2.565 178.128 175.900 -0.563 0.000 1.172 150 Y CA 0.990 58.590 58.100 -0.833 0.000 1.328 150 Y CB -0.494 37.572 38.460 -0.657 0.000 1.016 150 Y HN 0.147 nan 8.280 nan 0.000 0.529 151 R N -0.058 120.264 120.500 -0.296 0.000 2.062 151 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 151 R C 2.507 178.731 176.300 -0.128 0.000 1.136 151 R CA 1.414 57.591 56.100 0.128 0.000 0.948 151 R CB -0.708 29.650 30.300 0.097 0.000 0.845 151 R HN 0.416 nan 8.270 nan 0.000 0.430 152 G N 0.127 108.791 108.800 -0.227 0.000 2.421 152 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 152 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 152 G C 1.434 176.303 174.900 -0.050 0.000 1.171 152 G CA 0.905 45.943 45.100 -0.103 0.000 0.775 152 G HN 0.223 nan 8.290 nan 0.000 0.543 153 V N 0.103 119.916 119.914 -0.170 0.000 2.287 153 V HA -0.228 3.891 4.120 -0.000 0.000 0.248 153 V C 2.487 178.701 176.094 0.199 0.000 1.053 153 V CA 1.583 63.851 62.300 -0.054 0.000 1.027 153 V CB -0.750 30.970 31.823 -0.173 0.000 0.646 153 V HN 0.364 nan 8.190 nan 0.000 0.447 154 Y N 0.031 120.366 120.300 0.059 0.000 2.145 154 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 154 Y C 2.326 178.238 175.900 0.020 0.000 1.145 154 Y CA 0.938 59.068 58.100 0.050 0.000 1.148 154 Y CB -0.897 37.677 38.460 0.190 0.000 0.981 154 Y HN 0.163 nan 8.280 nan 0.000 0.507 155 L N -0.481 120.875 121.223 0.222 0.000 2.083 155 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 155 L C 1.951 178.911 176.870 0.149 0.000 1.083 155 L CA 1.319 56.234 54.840 0.126 0.000 0.752 155 L CB -0.517 41.549 42.059 0.011 0.000 0.899 155 L HN 0.137 nan 8.230 nan 0.000 0.433 156 D N 0.346 120.852 120.400 0.176 0.000 2.144 156 D HA -0.150 4.489 4.640 -0.000 0.000 0.199 156 D C 2.230 178.712 176.300 0.302 0.000 0.984 156 D CA 1.448 55.606 54.000 0.264 0.000 0.834 156 D CB 0.016 40.942 40.800 0.210 0.000 0.955 156 D HN 0.329 nan 8.370 nan 0.000 0.465 157 A N 0.734 123.676 122.820 0.204 0.000 1.898 157 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 157 A C 2.552 180.239 177.584 0.173 0.000 1.181 157 A CA 1.045 53.221 52.037 0.231 0.000 0.620 157 A CB -0.705 18.215 19.000 -0.135 0.000 0.819 157 A HN 0.134 nan 8.150 nan 0.000 0.442 158 V N 0.182 120.138 119.914 0.071 0.000 2.295 158 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 158 V C 2.686 178.769 176.094 -0.019 0.000 1.049 158 V CA 2.349 64.658 62.300 0.015 0.000 1.024 158 V CB -0.794 31.028 31.823 -0.003 0.000 0.648 158 V HN 0.635 nan 8.190 nan 0.000 0.447 159 R N 1.177 121.677 120.500 0.000 0.000 2.127 159 R HA -0.097 4.243 4.340 -0.000 0.000 0.238 159 R C 2.064 178.126 176.300 -0.397 0.000 1.134 159 R CA 1.845 57.869 56.100 -0.128 0.000 0.975 159 R CB -0.994 29.320 30.300 0.022 0.000 0.865 159 R HN 0.462 nan 8.270 nan 0.000 0.447 160 A N 0.158 122.849 122.820 -0.214 0.000 1.972 160 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 160 A C 2.222 179.642 177.584 -0.273 0.000 1.169 160 A CA 1.360 53.242 52.037 -0.258 0.000 0.635 160 A CB -0.455 18.743 19.000 0.332 0.000 0.810 160 A HN 0.360 nan 8.150 nan 0.000 0.446 161 L N -0.791 120.344 121.223 -0.146 0.000 2.072 161 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 161 L C 2.542 179.263 176.870 -0.247 0.000 1.079 161 L CA 1.384 56.132 54.840 -0.154 0.000 0.752 161 L CB -0.531 41.489 42.059 -0.066 0.000 0.906 161 L HN 0.457 nan 8.230 nan 0.000 0.436 162 E N -0.412 119.636 120.200 -0.252 0.000 2.110 162 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 162 E C 2.247 178.627 176.600 -0.366 0.000 0.988 162 E CA 1.182 57.428 56.400 -0.256 0.000 0.804 162 E CB -0.076 29.502 29.700 -0.204 0.000 0.745 162 E HN 0.274 nan 8.360 nan 0.000 0.458 163 V N 1.590 121.190 119.914 -0.523 0.000 2.283 163 V HA -0.216 3.904 4.120 -0.000 0.000 0.243 163 V C 2.247 177.724 176.094 -1.028 0.000 1.039 163 V CA 1.122 63.013 62.300 -0.682 0.000 1.016 163 V CB -0.288 31.036 31.823 -0.833 0.000 0.650 163 V HN 0.263 nan 8.190 nan 0.000 0.449 164 I N 0.440 120.422 120.570 -0.980 0.000 2.208 164 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 164 I C 2.608 178.307 176.117 -0.696 0.000 1.097 164 I CA 1.992 62.653 61.300 -1.065 0.000 1.363 164 I CB -1.267 36.414 38.000 -0.531 0.000 1.051 164 I HN 0.526 nan 8.210 nan 0.000 0.413 165 Q N 1.059 120.599 119.800 -0.434 0.000 2.291 165 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 165 Q C 1.875 177.740 176.000 -0.225 0.000 0.976 165 Q CA 1.972 57.616 55.803 -0.264 0.000 0.875 165 Q CB -0.033 28.580 28.738 -0.207 0.000 0.927 165 Q HN 0.547 nan 8.270 nan 0.000 0.450 166 S N -0.706 114.822 115.700 -0.288 0.000 2.593 166 S HA 0.153 4.622 4.470 -0.000 0.000 0.217 166 S C -0.070 174.570 174.600 0.066 0.000 0.966 166 S CA -0.724 57.400 58.200 -0.126 0.000 0.914 166 S CB 0.002 63.129 63.200 -0.121 0.000 0.776 166 S HN 0.176 nan 8.310 nan 0.000 0.523 167 F N 3.377 123.260 119.950 -0.112 0.000 2.412 167 F HA 0.399 4.926 4.527 -0.000 0.000 0.348 167 F C -1.057 174.717 175.800 -0.043 0.000 1.102 167 F CA -3.046 54.904 58.000 -0.082 0.000 1.196 167 F CB 0.559 39.516 39.000 -0.072 0.000 1.144 167 F HN 0.017 nan 8.300 nan 0.000 0.541 168 P HA -0.174 nan 4.420 nan 0.000 0.217 168 P C 0.934 178.272 177.300 0.064 0.000 1.151 168 P CA 1.486 64.626 63.100 0.065 0.000 0.828 168 P CB 0.066 31.780 31.700 0.024 0.000 0.788 169 E N 0.394 120.656 120.200 0.104 0.000 2.516 169 E HA 0.006 4.356 4.350 -0.000 0.000 0.199 169 E C 0.314 177.002 176.600 0.147 0.000 1.069 169 E CA 0.255 56.718 56.400 0.104 0.000 0.876 169 E CB -0.668 29.146 29.700 0.190 0.000 0.843 169 E HN 0.093 nan 8.360 nan 0.000 0.530 170 V N 2.487 122.507 119.914 0.178 0.000 2.427 170 V HA 0.098 4.218 4.120 -0.000 0.000 0.286 170 V C -0.225 175.898 176.094 0.049 0.000 1.034 170 V CA -0.841 61.553 62.300 0.157 0.000 0.893 170 V CB 1.588 33.515 31.823 0.173 0.000 0.982 170 V HN 0.042 nan 8.190 nan 0.000 0.452 171 D N 4.331 124.755 120.400 0.039 0.000 2.422 171 D HA 0.063 4.702 4.640 -0.000 0.000 0.227 171 D C 1.460 177.719 176.300 -0.070 0.000 1.190 171 D CA -0.343 53.651 54.000 -0.010 0.000 0.905 171 D CB 1.024 41.846 40.800 0.038 0.000 1.034 171 D HN 0.722 nan 8.370 nan 0.000 0.507 172 E N 3.468 123.546 120.200 -0.204 0.000 2.339 172 E HA -0.255 4.095 4.350 -0.000 0.000 0.201 172 E C 0.250 176.680 176.600 -0.284 0.000 1.015 172 E CA 1.185 57.417 56.400 -0.281 0.000 0.841 172 E CB -0.354 29.120 29.700 -0.375 0.000 0.754 172 E HN 0.617 nan 8.360 nan 0.000 0.508 173 H N 0.620 119.694 119.070 0.006 0.000 2.526 173 H HA 0.314 4.870 4.556 -0.000 0.000 0.274 173 H C 0.274 175.614 175.328 0.019 0.000 0.999 173 H CA 0.124 56.175 56.048 0.006 0.000 1.157 173 H CB 0.372 30.137 29.762 0.005 0.000 1.407 173 H HN 0.126 nan 8.280 nan 0.000 0.568 174 R N 0.794 121.354 120.500 0.099 0.000 2.638 174 R HA 0.365 4.705 4.340 -0.000 0.000 0.261 174 R C -0.815 175.539 176.300 0.090 0.000 1.515 174 R CA -0.092 56.069 56.100 0.102 0.000 1.623 174 R CB 0.898 31.269 30.300 0.118 0.000 1.347 174 R HN 0.023 nan 8.270 nan 0.000 0.705 175 I N 0.351 120.951 120.570 0.051 0.000 2.404 175 I HA 0.527 4.697 4.170 -0.000 0.000 0.293 175 I C 0.517 176.637 176.117 0.006 0.000 0.992 175 I CA -0.830 60.486 61.300 0.027 0.000 1.149 175 I CB 2.172 40.165 38.000 -0.011 0.000 1.315 175 I HN 0.279 nan 8.210 nan 0.000 0.446 176 G N 4.444 113.228 108.800 -0.028 0.000 2.498 176 G HA2 0.704 4.664 3.960 -0.000 0.000 0.312 176 G HA3 0.704 4.664 3.960 -0.000 0.000 0.312 176 G C -1.078 173.763 174.900 -0.098 0.000 1.230 176 G CA -0.567 44.499 45.100 -0.056 0.000 0.968 176 G HN 0.482 nan 8.290 nan 0.000 0.481 177 V N -0.683 119.195 119.914 -0.060 0.000 2.487 177 V HA 0.830 4.950 4.120 -0.000 0.000 0.298 177 V C -0.099 175.964 176.094 -0.051 0.000 1.028 177 V CA -0.951 61.327 62.300 -0.036 0.000 0.860 177 V CB 0.676 32.577 31.823 0.129 0.000 0.991 177 V HN 0.934 nan 8.190 nan 0.000 0.427 178 I N 1.474 121.964 120.570 -0.133 0.000 2.934 178 I HA 1.132 5.302 4.170 -0.000 0.000 0.306 178 I C 0.068 176.183 176.117 -0.004 0.000 1.110 178 I CA -0.820 60.411 61.300 -0.114 0.000 1.019 178 I CB 2.444 40.267 38.000 -0.294 0.000 1.227 178 I HN 1.085 nan 8.210 nan 0.000 0.434 179 G N 1.323 110.146 108.800 0.037 0.000 2.361 179 G HA2 0.519 4.479 3.960 -0.000 0.000 0.299 179 G HA3 0.519 4.479 3.960 -0.000 0.000 0.299 179 G C -1.488 173.435 174.900 0.038 0.000 1.544 179 G CA -0.264 44.894 45.100 0.097 0.000 0.860 179 G HN 1.043 nan 8.290 nan 0.000 0.610 180 G N -0.635 108.197 108.800 0.054 0.000 2.452 180 G HA2 0.887 4.847 3.960 -0.000 0.000 0.324 180 G HA3 0.887 4.847 3.960 -0.000 0.000 0.324 180 G C 0.713 175.683 174.900 0.117 0.000 1.214 180 G CA 1.395 46.457 45.100 -0.063 0.000 0.947 180 G HN 2.411 nan 8.290 nan 0.000 0.478 181 A N 1.227 124.153 122.820 0.177 0.000 5.150 181 A HA -0.369 3.951 4.320 -0.000 0.000 0.324 181 A C 2.054 179.804 177.584 0.276 0.000 1.862 181 A CA 2.231 54.504 52.037 0.393 0.000 0.710 181 A CB -1.691 17.619 19.000 0.518 0.000 1.367 181 A HN 1.182 nan 8.150 nan 0.000 0.380 182 Q N -0.129 119.822 119.800 0.252 0.000 2.096 182 Q HA -0.064 4.276 4.340 -0.000 0.000 0.204 182 Q C 2.090 178.178 176.000 0.147 0.000 0.982 182 Q CA 2.761 58.726 55.803 0.270 0.000 0.850 182 Q CB -0.762 28.172 28.738 0.326 0.000 0.901 182 Q HN 1.217 nan 8.270 nan 0.000 0.422 183 G N -0.274 108.617 108.800 0.152 0.000 2.422 183 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.218 183 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.218 183 G C 1.293 176.255 174.900 0.103 0.000 1.146 183 G CA 0.702 45.895 45.100 0.155 0.000 0.769 183 G HN 0.534 nan 8.290 nan 0.000 0.547 184 G N 0.867 109.706 108.800 0.065 0.000 2.403 184 G HA2 0.121 4.081 3.960 -0.000 0.000 0.216 184 G HA3 0.121 4.081 3.960 -0.000 0.000 0.216 184 G C 2.000 176.883 174.900 -0.029 0.000 1.154 184 G CA 1.366 46.473 45.100 0.012 0.000 0.784 184 G HN 0.599 nan 8.290 nan 0.000 0.538 185 A N 0.657 123.466 122.820 -0.019 0.000 1.898 185 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 185 A C 2.393 179.815 177.584 -0.271 0.000 1.181 185 A CA 1.033 53.018 52.037 -0.087 0.000 0.620 185 A CB -0.346 18.644 19.000 -0.017 0.000 0.819 185 A HN 0.337 nan 8.150 nan 0.000 0.442 186 L N -0.866 120.149 121.223 -0.346 0.000 2.093 186 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 186 L C 3.105 179.567 176.870 -0.681 0.000 1.085 186 L CA 0.986 55.396 54.840 -0.716 0.000 0.755 186 L CB -0.738 40.680 42.059 -1.069 0.000 0.904 186 L HN 0.456 nan 8.230 nan 0.000 0.435 187 A N 0.733 123.366 122.820 -0.311 0.000 1.865 187 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 187 A C 2.203 179.727 177.584 -0.099 0.000 1.191 187 A CA 1.679 53.703 52.037 -0.022 0.000 0.623 187 A CB -0.651 18.405 19.000 0.094 0.000 0.826 187 A HN 0.335 nan 8.150 nan 0.000 0.444 188 I N -0.428 120.062 120.570 -0.133 0.000 2.252 188 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 188 I C 2.984 178.989 176.117 -0.186 0.000 1.102 188 I CA 0.961 62.189 61.300 -0.119 0.000 1.385 188 I CB -0.365 37.580 38.000 -0.091 0.000 1.064 188 I HN 0.368 nan 8.210 nan 0.000 0.414 189 A N 0.850 123.465 122.820 -0.342 0.000 1.908 189 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 189 A C 2.545 179.903 177.584 -0.376 0.000 1.181 189 A CA 1.968 53.713 52.037 -0.487 0.000 0.627 189 A CB -0.858 17.476 19.000 -1.110 0.000 0.818 189 A HN 0.435 nan 8.150 nan 0.000 0.445 190 A N -0.264 122.352 122.820 -0.340 0.000 1.933 190 A HA 0.169 4.489 4.320 -0.000 0.000 0.218 190 A C 2.460 179.984 177.584 -0.101 0.000 1.175 190 A CA 2.031 53.955 52.037 -0.190 0.000 0.628 190 A CB -0.924 18.020 19.000 -0.093 0.000 0.814 190 A HN 1.092 nan 8.150 nan 0.000 0.444 191 A N -0.526 122.248 122.820 -0.078 0.000 2.015 191 A HA 0.273 4.592 4.320 -0.000 0.000 0.219 191 A C 2.341 179.914 177.584 -0.019 0.000 1.163 191 A CA 1.727 53.743 52.037 -0.035 0.000 0.646 191 A CB -0.644 18.345 19.000 -0.018 0.000 0.806 191 A HN 0.956 nan 8.150 nan 0.000 0.448 192 A N -0.684 122.123 122.820 -0.023 0.000 1.975 192 A HA 0.253 4.573 4.320 -0.000 0.000 0.215 192 A C 1.865 179.494 177.584 0.076 0.000 1.170 192 A CA 0.948 53.037 52.037 0.088 0.000 0.656 192 A CB -0.273 18.793 19.000 0.110 0.000 0.821 192 A HN 0.426 nan 8.150 nan 0.000 0.449 193 L N -0.955 120.235 121.223 -0.054 0.000 2.585 193 L HA 0.187 4.527 4.340 -0.000 0.000 0.226 193 L C 0.830 177.642 176.870 -0.096 0.000 1.113 193 L CA 0.256 55.034 54.840 -0.103 0.000 0.876 193 L CB 0.305 42.251 42.059 -0.188 0.000 1.072 193 L HN 0.327 nan 8.230 nan 0.000 0.468 194 S N -0.568 115.087 115.700 -0.076 0.000 2.549 194 S HA 0.260 4.730 4.470 -0.000 0.000 0.280 194 S C -0.207 174.361 174.600 -0.054 0.000 1.109 194 S CA -0.693 57.467 58.200 -0.067 0.000 0.905 194 S CB 1.553 64.719 63.200 -0.057 0.000 1.081 194 S HN 0.275 nan 8.310 nan 0.000 0.477 195 D N 3.308 123.675 120.400 -0.054 0.000 2.349 195 D HA 0.099 4.739 4.640 -0.000 0.000 0.214 195 D C 1.554 177.837 176.300 -0.028 0.000 1.063 195 D CA 0.091 54.067 54.000 -0.040 0.000 0.847 195 D CB -0.229 40.545 40.800 -0.043 0.000 0.933 195 D HN 0.543 nan 8.370 nan 0.000 0.513 196 I N 1.099 121.647 120.570 -0.037 0.000 2.113 196 I HA -0.066 4.104 4.170 -0.000 0.000 0.238 196 I C -1.075 175.029 176.117 -0.022 0.000 1.070 196 I CA 0.465 61.742 61.300 -0.038 0.000 1.332 196 I CB -1.608 36.355 38.000 -0.062 0.000 1.044 196 I HN 0.005 nan 8.210 nan 0.000 0.402 197 P HA -0.081 nan 4.420 nan 0.000 0.266 197 P C 0.051 177.351 177.300 0.000 0.000 1.195 197 P CA 0.630 63.726 63.100 -0.006 0.000 0.768 197 P CB 0.982 32.684 31.700 0.003 0.000 0.838 198 K N 2.035 122.438 120.400 0.005 0.000 2.202 198 K HA 0.076 4.396 4.320 -0.000 0.000 0.201 198 K C 0.616 177.200 176.600 -0.026 0.000 1.051 198 K CA 0.683 56.970 56.287 -0.001 0.000 0.977 198 K CB 0.312 32.822 32.500 0.017 0.000 0.792 198 K HN 0.466 nan 8.250 nan 0.000 0.469 199 V N -1.430 118.480 119.914 -0.008 0.000 3.102 199 V HA 0.646 4.766 4.120 -0.000 0.000 0.312 199 V C -0.850 175.300 176.094 0.094 0.000 1.135 199 V CA -1.012 61.308 62.300 0.032 0.000 1.022 199 V CB 2.039 33.861 31.823 -0.001 0.000 1.056 199 V HN -0.219 nan 8.190 nan 0.000 0.436 200 V N 1.653 121.654 119.914 0.145 0.000 2.709 200 V HA 0.719 4.839 4.120 -0.000 0.000 0.308 200 V C -0.681 175.414 176.094 0.002 0.000 1.062 200 V CA -0.490 61.847 62.300 0.063 0.000 0.901 200 V CB 1.973 33.810 31.823 0.024 0.000 1.003 200 V HN 0.846 nan 8.190 nan 0.000 0.425 201 V N 3.068 122.962 119.914 -0.034 0.000 2.483 201 V HA 0.877 4.996 4.120 -0.000 0.000 0.297 201 V C -0.068 176.007 176.094 -0.032 0.000 1.027 201 V CA -0.428 61.815 62.300 -0.094 0.000 0.855 201 V CB 1.742 33.502 31.823 -0.106 0.000 0.995 201 V HN 1.050 nan 8.190 nan 0.000 0.424 202 A N 3.230 126.034 122.820 -0.026 0.000 2.385 202 A HA 0.750 5.070 4.320 -0.000 0.000 0.290 202 A C -1.073 176.417 177.584 -0.157 0.000 1.094 202 A CA -0.662 51.340 52.037 -0.057 0.000 0.729 202 A CB 0.835 19.804 19.000 -0.052 0.000 1.194 202 A HN 0.774 nan 8.150 nan 0.000 0.442 203 D N 2.426 122.657 120.400 -0.282 0.000 2.317 203 D HA 0.396 5.035 4.640 -0.000 0.000 0.252 203 D C -0.102 175.655 176.300 -0.904 0.000 1.174 203 D CA 0.431 53.970 54.000 -0.769 0.000 0.866 203 D CB 0.021 40.218 40.800 -1.005 0.000 1.127 203 D HN 0.571 nan 8.370 nan 0.000 0.467 204 Y N -0.008 120.217 120.300 -0.124 0.000 3.015 204 Y HA -0.206 4.344 4.550 -0.000 0.000 0.216 204 Y C -2.144 173.808 175.900 0.087 0.000 1.134 204 Y CA -1.308 56.782 58.100 -0.017 0.000 0.783 204 Y CB -2.174 36.305 38.460 0.032 0.000 1.133 204 Y HN 0.284 nan 8.280 nan 0.000 0.422 205 P HA -0.060 nan 4.420 nan 0.000 0.265 205 P C 0.085 177.544 177.300 0.265 0.000 1.193 205 P CA 0.390 63.582 63.100 0.154 0.000 0.765 205 P CB 0.979 32.712 31.700 0.055 0.000 0.823 206 Y N 4.583 124.937 120.300 0.090 0.000 2.453 206 Y HA 0.259 4.809 4.550 -0.000 0.000 0.344 206 Y C 1.251 177.147 175.900 -0.007 0.000 1.323 206 Y CA -0.876 57.240 58.100 0.026 0.000 1.526 206 Y CB 0.041 38.471 38.460 -0.051 0.000 1.603 206 Y HN 0.275 nan 8.280 nan 0.000 0.563 207 L N 1.735 122.535 121.223 -0.704 0.000 3.739 207 L HA -0.251 4.089 4.340 -0.000 0.000 0.442 207 L C -0.362 176.147 176.870 -0.601 0.000 1.241 207 L CA 0.976 55.450 54.840 -0.610 0.000 0.819 207 L CB -2.065 39.884 42.059 -0.184 0.000 1.679 207 L HN 0.436 nan 8.230 nan 0.000 0.889 208 S N 0.502 115.893 115.700 -0.515 0.000 2.594 208 S HA 0.602 5.072 4.470 -0.000 0.000 0.296 208 S C 0.390 174.775 174.600 -0.358 0.000 1.124 208 S CA -0.194 57.801 58.200 -0.342 0.000 1.011 208 S CB 1.521 64.673 63.200 -0.079 0.000 1.016 208 S HN 0.508 nan 8.310 nan 0.000 0.485 209 N N 3.184 121.723 118.700 -0.268 0.000 2.696 209 N HA -0.165 4.575 4.740 -0.000 0.000 0.256 209 N C 0.054 175.481 175.510 -0.139 0.000 1.031 209 N CA 0.714 53.690 53.050 -0.123 0.000 0.730 209 N CB -1.816 36.667 38.487 -0.008 0.000 0.894 209 N HN 0.595 nan 8.380 nan 0.000 0.544 210 F N 0.502 120.471 119.950 0.032 0.000 2.115 210 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 210 F C 2.127 178.013 175.800 0.142 0.000 1.092 210 F CA 1.989 60.043 58.000 0.090 0.000 1.245 210 F CB -0.236 38.922 39.000 0.264 0.000 0.995 210 F HN 0.420 nan 8.300 nan 0.000 0.481 211 E N -0.617 119.705 120.200 0.203 0.000 2.265 211 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 211 E C 2.237 178.804 176.600 -0.054 0.000 0.996 211 E CA 0.859 57.175 56.400 -0.141 0.000 0.832 211 E CB -0.171 29.296 29.700 -0.388 0.000 0.756 211 E HN 0.381 nan 8.360 nan 0.000 0.491 212 R N 0.420 120.912 120.500 -0.013 0.000 2.128 212 R HA 0.075 4.415 4.340 -0.000 0.000 0.211 212 R C 2.253 178.517 176.300 -0.059 0.000 1.067 212 R CA 0.859 56.947 56.100 -0.020 0.000 1.010 212 R CB -0.033 30.285 30.300 0.031 0.000 0.922 212 R HN 0.106 nan 8.270 nan 0.000 0.457 213 A N 1.108 123.837 122.820 -0.152 0.000 1.917 213 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 213 A C 2.158 179.637 177.584 -0.176 0.000 1.182 213 A CA 1.998 53.809 52.037 -0.377 0.000 0.633 213 A CB -0.925 17.441 19.000 -1.057 0.000 0.819 213 A HN 0.336 nan 8.150 nan 0.000 0.448 214 V N -2.600 117.326 119.914 0.020 0.000 2.759 214 V HA -0.122 3.998 4.120 -0.000 0.000 0.256 214 V C 1.163 177.330 176.094 0.121 0.000 1.080 214 V CA 2.327 64.719 62.300 0.152 0.000 1.101 214 V CB -0.635 31.395 31.823 0.345 0.000 0.698 214 V HN 0.403 nan 8.190 nan 0.000 0.477 215 D N -0.249 120.192 120.400 0.068 0.000 2.360 215 D HA 0.191 4.831 4.640 -0.000 0.000 0.210 215 D C 1.805 178.116 176.300 0.019 0.000 1.047 215 D CA 0.781 54.810 54.000 0.047 0.000 0.854 215 D CB 1.259 42.073 40.800 0.023 0.000 0.936 215 D HN 0.509 nan 8.370 nan 0.000 0.514 216 V N 0.281 120.197 119.914 0.002 0.000 3.359 216 V HA 0.272 4.392 4.120 -0.000 0.000 0.245 216 V C 0.994 177.103 176.094 0.024 0.000 1.247 216 V CA 0.081 62.378 62.300 -0.004 0.000 1.145 216 V CB 0.328 32.130 31.823 -0.036 0.000 0.906 216 V HN 0.080 nan 8.190 nan 0.000 0.464 217 A N 0.324 123.170 122.820 0.044 0.000 2.498 217 A HA 0.365 4.685 4.320 -0.000 0.000 0.239 217 A C 0.750 178.389 177.584 0.092 0.000 1.068 217 A CA 0.372 52.472 52.037 0.105 0.000 0.766 217 A CB 0.134 19.261 19.000 0.210 0.000 1.003 217 A HN 0.430 nan 8.150 nan 0.000 0.497 218 L N 0.553 121.824 121.223 0.081 0.000 2.664 218 L HA 0.244 4.584 4.340 -0.000 0.000 0.233 218 L C 0.685 177.593 176.870 0.064 0.000 1.113 218 L CA 0.467 55.345 54.840 0.063 0.000 0.896 218 L CB -0.041 42.045 42.059 0.046 0.000 1.163 218 L HN 0.812 nan 8.230 nan 0.000 0.497 219 E N -1.245 118.999 120.200 0.074 0.000 2.459 219 E HA 0.310 4.660 4.350 -0.000 0.000 0.275 219 E C -0.873 175.770 176.600 0.072 0.000 0.987 219 E CA -0.926 55.510 56.400 0.060 0.000 0.828 219 E CB 1.348 31.066 29.700 0.031 0.000 1.428 219 E HN -0.117 nan 8.360 nan 0.000 0.457 220 Q N 1.378 121.210 119.800 0.053 0.000 2.492 220 Q HA 0.119 4.458 4.340 -0.000 0.000 0.238 220 Q C -1.705 174.269 176.000 -0.043 0.000 1.045 220 Q CA -1.034 54.798 55.803 0.048 0.000 0.934 220 Q CB 0.206 28.986 28.738 0.071 0.000 1.276 220 Q HN 0.362 nan 8.270 nan 0.000 0.521 221 P HA 0.054 nan 4.420 nan 0.000 0.275 221 P C 0.447 177.805 177.300 0.098 0.000 1.310 221 P CA 0.234 63.295 63.100 -0.065 0.000 0.904 221 P CB 0.260 31.734 31.700 -0.376 0.000 1.381 222 Y N 1.223 121.644 120.300 0.202 0.000 2.207 222 Y HA -0.124 4.426 4.550 -0.000 0.000 0.287 222 Y C 2.307 178.288 175.900 0.134 0.000 1.156 222 Y CA 1.168 59.406 58.100 0.230 0.000 1.182 222 Y CB -1.287 37.313 38.460 0.232 0.000 0.979 222 Y HN -0.127 nan 8.280 nan 0.000 0.521 223 L N -0.269 121.113 121.223 0.265 0.000 2.549 223 L HA -0.194 4.146 4.340 -0.000 0.000 0.230 223 L C 1.987 178.919 176.870 0.104 0.000 1.162 223 L CA 0.942 55.880 54.840 0.164 0.000 0.834 223 L CB -0.498 41.639 42.059 0.130 0.000 0.947 223 L HN 0.303 nan 8.230 nan 0.000 0.452 224 E N 0.554 120.816 120.200 0.103 0.000 2.153 224 E HA -0.209 4.140 4.350 -0.000 0.000 0.194 224 E C 2.248 178.844 176.600 -0.007 0.000 0.988 224 E CA 1.063 57.502 56.400 0.064 0.000 0.811 224 E CB -0.021 29.729 29.700 0.083 0.000 0.746 224 E HN 0.562 nan 8.360 nan 0.000 0.466 225 I N 1.385 121.920 120.570 -0.057 0.000 2.252 225 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 225 I C 1.710 177.551 176.117 -0.459 0.000 1.102 225 I CA 0.989 62.093 61.300 -0.326 0.000 1.385 225 I CB -0.355 37.469 38.000 -0.294 0.000 1.064 225 I HN 0.069 nan 8.210 nan 0.000 0.414 226 N N 0.793 119.419 118.700 -0.123 0.000 2.104 226 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 226 N C 1.916 177.439 175.510 0.022 0.000 1.024 226 N CA 1.648 54.715 53.050 0.029 0.000 0.853 226 N CB -0.388 38.169 38.487 0.117 0.000 1.008 226 N HN 0.199 nan 8.380 nan 0.000 0.424 227 S N -0.261 115.446 115.700 0.012 0.000 2.382 227 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 227 S C 1.681 176.289 174.600 0.013 0.000 1.027 227 S CA 0.670 58.887 58.200 0.027 0.000 0.991 227 S CB -0.481 62.741 63.200 0.037 0.000 0.823 227 S HN 0.432 nan 8.310 nan 0.000 0.469 228 Y N 1.781 121.983 120.300 -0.163 0.000 2.145 228 Y HA -0.138 4.412 4.550 -0.000 0.000 0.286 228 Y C 1.697 177.569 175.900 -0.046 0.000 1.145 228 Y CA 1.223 59.222 58.100 -0.168 0.000 1.148 228 Y CB -0.502 37.759 38.460 -0.332 0.000 0.981 228 Y HN 0.169 nan 8.280 nan 0.000 0.507 229 F N 0.179 120.115 119.950 -0.022 0.000 2.293 229 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 229 F C 2.370 178.111 175.800 -0.099 0.000 1.086 229 F CA 1.096 59.042 58.000 -0.089 0.000 1.375 229 F CB -0.941 38.078 39.000 0.032 0.000 1.045 229 F HN -0.005 nan 8.300 nan 0.000 0.516 230 R N 0.023 120.585 120.500 0.104 0.000 2.075 230 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 230 R C 2.206 178.497 176.300 -0.014 0.000 1.126 230 R CA 1.137 57.267 56.100 0.049 0.000 0.963 230 R CB -0.250 30.075 30.300 0.042 0.000 0.858 230 R HN 0.201 nan 8.270 nan 0.000 0.435 231 R N -0.014 120.444 120.500 -0.070 0.000 2.193 231 R HA 0.017 4.357 4.340 -0.000 0.000 0.213 231 R C -0.149 176.064 176.300 -0.145 0.000 1.055 231 R CA 0.724 56.761 56.100 -0.104 0.000 0.995 231 R CB 0.069 30.300 30.300 -0.115 0.000 0.893 231 R HN 0.166 nan 8.270 nan 0.000 0.459 232 N N -0.511 118.067 118.700 -0.203 0.000 2.716 232 N HA 0.025 4.764 4.740 -0.000 0.000 0.253 232 N C -0.060 175.398 175.510 -0.087 0.000 1.170 232 N CA -0.203 52.736 53.050 -0.186 0.000 0.807 232 N CB 1.837 40.111 38.487 -0.355 0.000 1.183 232 N HN -0.041 nan 8.380 nan 0.000 0.524 233 S N -0.609 115.062 115.700 -0.049 0.000 2.474 233 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 233 S C 0.739 175.321 174.600 -0.031 0.000 0.997 233 S CA 0.159 58.343 58.200 -0.026 0.000 0.949 233 S CB -0.178 63.011 63.200 -0.018 0.000 0.766 233 S HN 0.513 nan 8.310 nan 0.000 0.517 234 D N 3.545 123.927 120.400 -0.029 0.000 2.520 234 D HA 0.126 4.766 4.640 -0.000 0.000 0.243 234 D C -1.532 174.748 176.300 -0.033 0.000 1.160 234 D CA -1.771 52.216 54.000 -0.022 0.000 0.877 234 D CB 0.966 41.760 40.800 -0.010 0.000 1.150 234 D HN 0.046 nan 8.370 nan 0.000 0.494 235 P HA -0.191 nan 4.420 nan 0.000 0.216 235 P C 1.165 178.438 177.300 -0.045 0.000 1.153 235 P CA 1.302 64.368 63.100 -0.056 0.000 0.858 235 P CB 0.190 31.866 31.700 -0.039 0.000 0.789 236 K N -0.461 119.929 120.400 -0.016 0.000 2.113 236 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 236 K C 2.001 178.613 176.600 0.020 0.000 1.047 236 K CA 1.087 57.376 56.287 0.003 0.000 0.928 236 K CB -1.393 31.114 32.500 0.012 0.000 0.716 236 K HN 0.139 nan 8.250 nan 0.000 0.446 237 V N 1.388 121.318 119.914 0.027 0.000 2.343 237 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 237 V C 2.469 178.622 176.094 0.099 0.000 1.051 237 V CA 1.852 64.209 62.300 0.095 0.000 1.036 237 V CB -0.412 31.476 31.823 0.108 0.000 0.654 237 V HN 0.409 nan 8.190 nan 0.000 0.451 238 E N -0.041 120.101 120.200 -0.097 0.000 2.051 238 E HA -0.277 4.073 4.350 -0.000 0.000 0.192 238 E C 2.302 178.879 176.600 -0.039 0.000 0.991 238 E CA 1.526 57.692 56.400 -0.389 0.000 0.799 238 E CB -0.093 29.242 29.700 -0.608 0.000 0.748 238 E HN 0.694 nan 8.360 nan 0.000 0.449 239 E N 0.299 120.505 120.200 0.009 0.000 2.058 239 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 239 E C 1.998 178.657 176.600 0.097 0.000 0.997 239 E CA 1.537 57.980 56.400 0.072 0.000 0.801 239 E CB 0.027 29.744 29.700 0.028 0.000 0.746 239 E HN -0.074 nan 8.360 nan 0.000 0.450 240 K N 0.350 120.794 120.400 0.073 0.000 2.155 240 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 240 K C 1.650 178.282 176.600 0.053 0.000 1.052 240 K CA 1.237 57.565 56.287 0.068 0.000 0.948 240 K CB -0.322 32.216 32.500 0.064 0.000 0.728 240 K HN 0.187 nan 8.250 nan 0.000 0.448 241 A N -0.200 122.657 122.820 0.061 0.000 1.873 241 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 241 A C 2.106 179.603 177.584 -0.145 0.000 1.186 241 A CA 1.404 53.412 52.037 -0.048 0.000 0.616 241 A CB -0.931 18.130 19.000 0.102 0.000 0.823 241 A HN 0.365 nan 8.150 nan 0.000 0.442 242 F N -0.069 119.920 119.950 0.064 0.000 2.293 242 F HA -0.115 4.411 4.527 -0.000 0.000 0.300 242 F C 2.370 178.159 175.800 -0.018 0.000 1.086 242 F CA 1.416 59.426 58.000 0.018 0.000 1.375 242 F CB 0.037 39.064 39.000 0.045 0.000 1.045 242 F HN 0.417 nan 8.300 nan 0.000 0.516 243 E N 0.024 120.314 120.200 0.150 0.000 2.047 243 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 243 E C 1.998 178.670 176.600 0.119 0.000 0.987 243 E CA 1.770 58.227 56.400 0.095 0.000 0.799 243 E CB -0.072 29.684 29.700 0.095 0.000 0.752 243 E HN 0.229 nan 8.360 nan 0.000 0.449 244 T N 1.741 116.335 114.554 0.067 0.000 2.652 244 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 244 T C 1.925 176.674 174.700 0.082 0.000 1.039 244 T CA 1.413 63.543 62.100 0.051 0.000 1.153 244 T CB -0.306 68.458 68.868 -0.174 0.000 0.863 244 T HN 0.158 nan 8.240 nan 0.000 0.428 245 L N 1.717 122.840 121.223 -0.167 0.000 2.081 245 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 245 L C 2.868 179.853 176.870 0.191 0.000 1.080 245 L CA 1.523 56.219 54.840 -0.240 0.000 0.754 245 L CB -0.900 40.757 42.059 -0.670 0.000 0.893 245 L HN 0.406 nan 8.230 nan 0.000 0.433 246 S N -1.117 114.670 115.700 0.146 0.000 2.440 246 S HA -0.221 4.249 4.470 -0.000 0.000 0.238 246 S C 1.713 176.376 174.600 0.104 0.000 1.010 246 S CA 0.972 59.229 58.200 0.095 0.000 0.972 246 S CB -0.702 62.438 63.200 -0.099 0.000 0.774 246 S HN 0.456 nan 8.310 nan 0.000 0.501 247 Y N 0.214 120.557 120.300 0.071 0.000 2.583 247 Y HA 0.301 4.851 4.550 -0.000 0.000 0.293 247 Y C 0.974 176.769 175.900 -0.176 0.000 1.157 247 Y CA 0.182 58.189 58.100 -0.155 0.000 1.315 247 Y CB -0.171 37.688 38.460 -1.000 0.000 1.021 247 Y HN 0.345 nan 8.280 nan 0.000 0.536 248 F N -1.953 118.327 119.950 0.550 0.000 2.746 248 F HA 0.162 4.689 4.527 -0.000 0.000 0.320 248 F C 0.551 176.688 175.800 0.561 0.000 1.097 248 F CA -0.757 57.582 58.000 0.566 0.000 1.195 248 F CB 0.341 39.542 39.000 0.334 0.000 1.056 248 F HN -0.238 nan 8.300 nan 0.000 0.562 249 D N 1.817 122.593 120.400 0.626 0.000 2.425 249 D HA 0.065 4.705 4.640 -0.000 0.000 0.247 249 D C 1.365 177.753 176.300 0.148 0.000 1.147 249 D CA 0.328 54.555 54.000 0.379 0.000 0.879 249 D CB 1.198 42.179 40.800 0.302 0.000 1.179 249 D HN 0.186 nan 8.370 nan 0.000 0.456 250 L N 4.473 125.712 121.223 0.025 0.000 2.131 250 L HA -0.166 4.173 4.340 -0.000 0.000 0.210 250 L C 2.348 179.140 176.870 -0.130 0.000 1.092 250 L CA 0.728 55.547 54.840 -0.036 0.000 0.759 250 L CB -0.441 41.592 42.059 -0.044 0.000 0.903 250 L HN 0.619 nan 8.230 nan 0.000 0.435 251 I N -2.771 117.689 120.570 -0.183 0.000 2.700 251 I HA -0.196 3.973 4.170 -0.000 0.000 0.261 251 I C 1.740 177.498 176.117 -0.598 0.000 1.219 251 I CA 1.373 62.443 61.300 -0.383 0.000 1.463 251 I CB -0.362 37.420 38.000 -0.363 0.000 1.092 251 I HN 0.267 nan 8.210 nan 0.000 0.452 252 N N 1.027 119.464 118.700 -0.437 0.000 2.415 252 N HA 0.192 4.932 4.740 -0.000 0.000 0.174 252 N C 1.804 176.924 175.510 -0.649 0.000 1.048 252 N CA 0.736 53.401 53.050 -0.642 0.000 0.895 252 N CB 0.320 38.359 38.487 -0.746 0.000 1.036 252 N HN 0.408 nan 8.380 nan 0.000 0.449 253 L N 0.539 121.565 121.223 -0.328 0.000 2.307 253 L HA 0.211 4.551 4.340 -0.000 0.000 0.211 253 L C 2.305 179.037 176.870 -0.230 0.000 1.099 253 L CA 0.232 54.898 54.840 -0.289 0.000 0.816 253 L CB -0.244 41.761 42.059 -0.089 0.000 0.952 253 L HN 0.004 nan 8.230 nan 0.000 0.455 254 A N 0.791 123.501 122.820 -0.184 0.000 1.948 254 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 254 A C 2.352 179.895 177.584 -0.069 0.000 1.177 254 A CA 1.917 53.896 52.037 -0.097 0.000 0.636 254 A CB -1.305 17.655 19.000 -0.066 0.000 0.815 254 A HN 0.442 nan 8.150 nan 0.000 0.449 255 G N -2.052 106.660 108.800 -0.145 0.000 2.499 255 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.221 255 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.221 255 G C 1.058 176.040 174.900 0.138 0.000 1.109 255 G CA 0.898 45.963 45.100 -0.058 0.000 0.749 255 G HN 0.641 nan 8.290 nan 0.000 0.568 256 W N 0.346 121.632 121.300 -0.024 0.000 3.290 256 W HA 0.394 5.054 4.660 0.000 0.000 0.287 256 W C 0.182 176.680 176.519 -0.036 0.000 1.288 256 W CA -1.198 56.136 57.345 -0.020 0.000 1.725 256 W CB -0.607 28.846 29.460 -0.011 0.000 1.103 256 W HN -0.174 nan 8.180 nan 0.000 0.670 257 V N 2.930 122.938 119.914 0.156 0.000 2.432 257 V HA 0.118 4.238 4.120 -0.000 0.000 0.271 257 V C 0.976 177.100 176.094 0.050 0.000 1.046 257 V CA -0.010 62.334 62.300 0.074 0.000 0.945 257 V CB 1.215 33.056 31.823 0.030 0.000 0.992 257 V HN -0.163 nan 8.190 nan 0.000 0.471 258 K N 2.800 123.222 120.400 0.035 0.000 2.402 258 K HA 0.264 4.584 4.320 -0.000 0.000 0.204 258 K C 0.362 176.967 176.600 0.010 0.000 1.056 258 K CA -0.077 56.222 56.287 0.021 0.000 1.069 258 K CB 0.762 33.272 32.500 0.015 0.000 0.888 258 K HN 0.652 nan 8.250 nan 0.000 0.546 259 Q N 0.838 120.644 119.800 0.009 0.000 2.260 259 Q HA 0.282 4.622 4.340 -0.000 0.000 0.238 259 Q C -2.535 173.473 176.000 0.012 0.000 0.948 259 Q CA -1.942 53.861 55.803 0.001 0.000 0.895 259 Q CB 0.246 28.985 28.738 0.002 0.000 1.218 259 Q HN -0.149 nan 8.270 nan 0.000 0.470 260 P HA 0.046 nan 4.420 nan 0.000 0.267 260 P C -1.096 176.306 177.300 0.169 0.000 1.205 260 P CA 0.189 63.319 63.100 0.051 0.000 0.765 260 P CB 0.714 32.331 31.700 -0.138 0.000 0.828 261 T N 4.028 118.658 114.554 0.128 0.000 2.848 261 T HA 0.491 4.841 4.350 -0.000 0.000 0.285 261 T C -0.791 173.848 174.700 -0.103 0.000 0.995 261 T CA -0.416 61.702 62.100 0.030 0.000 0.970 261 T CB 0.785 69.672 68.868 0.031 0.000 0.976 261 T HN 0.107 nan 8.240 nan 0.000 0.441 262 L N 4.225 125.224 121.223 -0.374 0.000 2.313 262 L HA 0.766 5.106 4.340 -0.000 0.000 0.283 262 L C -0.928 175.863 176.870 -0.131 0.000 1.013 262 L CA -0.340 54.252 54.840 -0.413 0.000 0.816 262 L CB 0.961 42.422 42.059 -0.996 0.000 1.236 262 L HN 0.705 nan 8.230 nan 0.000 0.419 263 M N 3.732 123.273 119.600 -0.097 0.000 2.658 263 M HA 0.866 5.346 4.480 -0.000 0.000 0.295 263 M C -0.927 175.123 176.300 -0.415 0.000 1.248 263 M CA -0.714 54.470 55.300 -0.193 0.000 0.843 263 M CB 2.411 34.876 32.600 -0.224 0.000 1.749 263 M HN 0.702 nan 8.290 nan 0.000 0.464 264 A N 1.570 123.992 122.820 -0.663 0.000 2.539 264 A HA 0.956 5.276 4.320 -0.000 0.000 0.296 264 A C -1.891 175.465 177.584 -0.381 0.000 1.073 264 A CA -0.554 50.993 52.037 -0.817 0.000 0.700 264 A CB 1.863 19.736 19.000 -1.879 0.000 1.296 264 A HN 0.736 nan 8.150 nan 0.000 0.405 265 I N 0.230 120.689 120.570 -0.184 0.000 2.722 265 I HA 0.638 4.807 4.170 -0.000 0.000 0.292 265 I C -0.028 176.172 176.117 0.139 0.000 1.267 265 I CA -0.024 61.292 61.300 0.025 0.000 1.036 265 I CB 2.017 39.972 38.000 -0.075 0.000 1.281 265 I HN 0.931 nan 8.210 nan 0.000 0.423 266 G N 6.695 115.611 108.800 0.194 0.000 2.322 266 G HA2 0.471 4.431 3.960 -0.000 0.000 0.309 266 G HA3 0.471 4.431 3.960 -0.000 0.000 0.309 266 G C 0.481 175.471 174.900 0.150 0.000 1.121 266 G CA -0.556 44.675 45.100 0.219 0.000 0.886 266 G HN 0.748 nan 8.290 nan 0.000 0.447 267 L N 2.460 123.755 121.223 0.120 0.000 2.549 267 L HA 0.037 4.377 4.340 -0.000 0.000 0.229 267 L C 1.793 178.690 176.870 0.045 0.000 1.158 267 L CA 0.831 55.713 54.840 0.071 0.000 0.842 267 L CB -0.262 41.804 42.059 0.012 0.000 0.952 267 L HN 0.748 nan 8.230 nan 0.000 0.452 268 I N -4.677 115.925 120.570 0.054 0.000 3.927 268 I HA 0.243 4.413 4.170 -0.000 0.000 0.332 268 I C 0.225 176.372 176.117 0.049 0.000 1.485 268 I CA -0.507 60.816 61.300 0.038 0.000 1.131 268 I CB -0.001 38.015 38.000 0.027 0.000 1.092 268 I HN -0.111 nan 8.210 nan 0.000 0.410 269 D N 3.065 123.504 120.400 0.064 0.000 2.401 269 D HA 0.044 4.684 4.640 -0.000 0.000 0.254 269 D C 0.506 176.843 176.300 0.062 0.000 1.192 269 D CA 0.385 54.423 54.000 0.063 0.000 0.885 269 D CB 1.234 42.078 40.800 0.074 0.000 1.147 269 D HN 0.377 nan 8.370 nan 0.000 0.478 270 K N 3.177 123.604 120.400 0.045 0.000 2.353 270 K HA 0.201 4.521 4.320 -0.000 0.000 0.195 270 K C 1.527 178.152 176.600 0.042 0.000 1.031 270 K CA 0.042 56.355 56.287 0.044 0.000 1.079 270 K CB 0.906 33.428 32.500 0.036 0.000 0.857 270 K HN 0.439 nan 8.250 nan 0.000 0.535 271 I N 0.739 121.292 120.570 -0.028 0.000 2.556 271 I HA -0.077 4.092 4.170 -0.000 0.000 0.251 271 I C 0.620 176.762 176.117 0.042 0.000 1.105 271 I CA 0.779 62.001 61.300 -0.130 0.000 1.436 271 I CB 0.312 37.957 38.000 -0.591 0.000 1.139 271 I HN 0.021 nan 8.210 nan 0.000 0.438 272 T N 0.060 114.660 114.554 0.077 0.000 3.154 272 T HA 0.417 4.767 4.350 -0.000 0.000 0.381 272 T C -2.592 172.257 174.700 0.249 0.000 1.368 272 T CA -2.066 60.222 62.100 0.313 0.000 1.155 272 T CB 0.496 69.595 68.868 0.385 0.000 1.120 272 T HN -0.181 nan 8.240 nan 0.000 0.570 273 P HA 0.085 nan 4.420 nan 0.000 0.263 273 P C -1.745 175.654 177.300 0.166 0.000 1.175 273 P CA -0.967 62.215 63.100 0.138 0.000 0.761 273 P CB 0.220 31.968 31.700 0.080 0.000 0.794 274 P HA -0.280 nan 4.420 nan 0.000 0.216 274 P C 1.544 179.049 177.300 0.342 0.000 1.154 274 P CA 2.131 65.389 63.100 0.264 0.000 0.865 274 P CB -0.316 31.495 31.700 0.184 0.000 0.789 275 S N -1.329 114.460 115.700 0.149 0.000 2.382 275 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 275 S C 1.975 176.770 174.600 0.324 0.000 1.027 275 S CA 2.022 60.298 58.200 0.127 0.000 0.991 275 S CB -2.139 60.941 63.200 -0.201 0.000 0.823 275 S HN 0.323 nan 8.310 nan 0.000 0.469 276 T N 0.161 114.847 114.554 0.219 0.000 2.821 276 T HA 0.045 4.395 4.350 -0.000 0.000 0.267 276 T C 1.795 176.620 174.700 0.208 0.000 1.046 276 T CA 1.088 63.300 62.100 0.187 0.000 1.139 276 T CB -0.922 67.997 68.868 0.085 0.000 0.871 276 T HN 0.252 nan 8.240 nan 0.000 0.454 277 V N 0.337 120.391 119.914 0.234 0.000 2.379 277 V HA 0.024 4.143 4.120 -0.000 0.000 0.245 277 V C 2.364 178.546 176.094 0.146 0.000 1.044 277 V CA 1.350 63.747 62.300 0.162 0.000 1.036 277 V CB -0.953 30.940 31.823 0.116 0.000 0.664 277 V HN 0.351 nan 8.190 nan 0.000 0.453 278 F N 0.885 120.922 119.950 0.145 0.000 2.171 278 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 278 F C 2.434 178.339 175.800 0.175 0.000 1.090 278 F CA 1.395 59.501 58.000 0.177 0.000 1.293 278 F CB -0.786 38.322 39.000 0.179 0.000 1.013 278 F HN 0.082 nan 8.300 nan 0.000 0.486 279 A N 0.111 123.137 122.820 0.344 0.000 1.865 279 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 279 A C 2.437 180.104 177.584 0.139 0.000 1.191 279 A CA 2.166 54.268 52.037 0.107 0.000 0.623 279 A CB -1.431 17.614 19.000 0.075 0.000 0.826 279 A HN 0.328 nan 8.150 nan 0.000 0.444 280 A N -1.733 121.167 122.820 0.134 0.000 1.902 280 A HA -0.119 4.200 4.320 -0.000 0.000 0.217 280 A C 2.179 179.827 177.584 0.107 0.000 1.181 280 A CA 1.789 53.884 52.037 0.097 0.000 0.623 280 A CB -0.880 18.153 19.000 0.055 0.000 0.818 280 A HN 0.773 nan 8.150 nan 0.000 0.443 281 Y N 1.539 121.827 120.300 -0.021 0.000 2.145 281 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 281 Y C 1.848 177.722 175.900 -0.043 0.000 1.145 281 Y CA 2.083 60.145 58.100 -0.063 0.000 1.148 281 Y CB -0.267 38.100 38.460 -0.155 0.000 0.981 281 Y HN 0.324 nan 8.280 nan 0.000 0.507 282 N N -0.722 117.933 118.700 -0.075 0.000 2.609 282 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 282 N C 0.912 176.231 175.510 -0.319 0.000 1.157 282 N CA 0.893 53.807 53.050 -0.227 0.000 0.918 282 N CB -0.344 38.068 38.487 -0.126 0.000 0.978 282 N HN 0.550 nan 8.380 nan 0.000 0.448 283 H N -0.358 118.607 119.070 -0.176 0.000 2.586 283 H HA 0.260 4.816 4.556 -0.000 0.000 0.273 283 H C 0.240 175.468 175.328 -0.166 0.000 0.997 283 H CA -0.141 55.807 56.048 -0.166 0.000 1.177 283 H CB 0.924 30.590 29.762 -0.159 0.000 1.471 283 H HN 0.077 nan 8.280 nan 0.000 0.538 284 L N 1.710 122.864 121.223 -0.114 0.000 2.331 284 L HA 0.155 4.494 4.340 -0.000 0.000 0.278 284 L C 0.287 177.072 176.870 -0.141 0.000 1.106 284 L CA 0.203 54.969 54.840 -0.123 0.000 0.824 284 L CB 1.007 42.964 42.059 -0.169 0.000 1.142 284 L HN 0.013 nan 8.230 nan 0.000 0.443 285 E N 2.546 122.702 120.200 -0.073 0.000 2.916 285 E HA 0.298 4.647 4.350 -0.000 0.000 0.217 285 E C -0.722 175.858 176.600 -0.033 0.000 1.100 285 E CA -0.147 56.217 56.400 -0.060 0.000 0.891 285 E CB 1.561 31.242 29.700 -0.032 0.000 1.311 285 E HN 0.548 nan 8.360 nan 0.000 0.421 286 T N 0.442 114.970 114.554 -0.043 0.000 2.718 286 T HA 0.116 4.466 4.350 -0.000 0.000 0.306 286 T C -1.545 173.152 174.700 -0.006 0.000 1.485 286 T CA -0.812 61.280 62.100 -0.014 0.000 0.997 286 T CB 1.148 70.016 68.868 -0.001 0.000 1.504 286 T HN 0.101 nan 8.240 nan 0.000 0.497 287 D N 2.329 122.742 120.400 0.022 0.000 2.434 287 D HA 0.411 5.051 4.640 -0.000 0.000 0.252 287 D C 0.077 176.423 176.300 0.076 0.000 1.185 287 D CA 0.616 54.647 54.000 0.052 0.000 0.886 287 D CB 0.316 41.159 40.800 0.071 0.000 1.148 287 D HN 0.609 nan 8.370 nan 0.000 0.483 288 K N 0.596 121.050 120.400 0.090 0.000 2.536 288 K HA 0.718 5.038 4.320 -0.000 0.000 0.269 288 K C -1.705 175.027 176.600 0.221 0.000 0.965 288 K CA -1.080 55.295 56.287 0.146 0.000 0.860 288 K CB 2.305 34.862 32.500 0.094 0.000 1.423 288 K HN 0.161 nan 8.250 nan 0.000 0.438 289 D N 1.011 121.547 120.400 0.226 0.000 2.947 289 D HA 0.373 5.013 4.640 -0.000 0.000 0.224 289 D C -2.070 174.165 176.300 -0.108 0.000 1.230 289 D CA -0.565 53.505 54.000 0.117 0.000 0.871 289 D CB 2.004 42.849 40.800 0.075 0.000 1.671 289 D HN 0.493 nan 8.370 nan 0.000 0.507 290 L N 3.193 124.185 121.223 -0.385 0.000 2.319 290 L HA 0.526 4.866 4.340 -0.000 0.000 0.281 290 L C -1.049 175.550 176.870 -0.451 0.000 1.005 290 L CA -0.528 53.892 54.840 -0.700 0.000 0.828 290 L CB 1.116 42.284 42.059 -1.485 0.000 1.227 290 L HN 0.183 nan 8.230 nan 0.000 0.415 291 K N 4.764 124.941 120.400 -0.372 0.000 2.276 291 K HA 0.446 4.766 4.320 -0.000 0.000 0.285 291 K C -0.961 175.258 176.600 -0.634 0.000 1.062 291 K CA -0.389 55.654 56.287 -0.406 0.000 0.918 291 K CB 1.696 34.119 32.500 -0.128 0.000 1.055 291 K HN 0.426 nan 8.250 nan 0.000 0.477 292 V N 4.744 124.270 119.914 -0.647 0.000 2.398 292 V HA 0.273 4.393 4.120 -0.000 0.000 0.286 292 V C -0.912 174.802 176.094 -0.634 0.000 1.026 292 V CA -0.829 61.181 62.300 -0.482 0.000 0.868 292 V CB 0.540 32.252 31.823 -0.185 0.000 0.982 292 V HN 0.503 nan 8.190 nan 0.000 0.443 293 Y N 4.241 124.542 120.300 0.001 0.000 2.464 293 Y HA 0.446 4.996 4.550 -0.000 0.000 0.326 293 Y C 1.086 177.034 175.900 0.080 0.000 0.969 293 Y CA -0.944 57.202 58.100 0.078 0.000 1.270 293 Y CB 1.208 39.724 38.460 0.094 0.000 1.103 293 Y HN 0.613 nan 8.280 nan 0.000 0.491 294 R N 1.510 122.038 120.500 0.047 0.000 2.096 294 R HA -0.216 4.124 4.340 -0.000 0.000 0.240 294 R C 0.426 176.540 176.300 -0.310 0.000 1.139 294 R CA 2.088 58.049 56.100 -0.232 0.000 0.952 294 R CB -0.568 29.402 30.300 -0.551 0.000 0.854 294 R HN 0.682 nan 8.270 nan 0.000 0.436 295 Y N -1.273 119.132 120.300 0.176 0.000 2.490 295 Y HA 0.283 4.833 4.550 -0.000 0.000 0.281 295 Y C -0.210 175.553 175.900 -0.228 0.000 1.174 295 Y CA -0.393 57.693 58.100 -0.023 0.000 1.295 295 Y CB 0.037 38.434 38.460 -0.105 0.000 1.062 295 Y HN -0.117 nan 8.280 nan 0.000 0.522 296 F N -0.962 119.075 119.950 0.146 0.000 2.523 296 F HA 0.693 5.220 4.527 -0.000 0.000 0.329 296 F C 0.947 176.776 175.800 0.049 0.000 1.061 296 F CA -1.101 56.952 58.000 0.089 0.000 0.967 296 F CB 1.254 40.281 39.000 0.045 0.000 1.218 296 F HN -0.131 nan 8.300 nan 0.000 0.480 297 G N -1.100 107.808 108.800 0.180 0.000 3.135 297 G HA2 0.174 4.134 3.960 -0.000 0.000 0.159 297 G HA3 0.174 4.134 3.960 -0.000 0.000 0.159 297 G C -1.353 173.526 174.900 -0.034 0.000 1.244 297 G CA -0.528 44.620 45.100 0.079 0.000 0.965 297 G HN 0.623 nan 8.290 nan 0.000 0.599 298 H N 1.187 120.139 119.070 -0.197 0.000 3.216 298 H HA 0.377 4.933 4.556 -0.000 0.000 0.263 298 H C 0.291 175.475 175.328 -0.240 0.000 1.601 298 H CA 0.531 56.306 56.048 -0.454 0.000 1.509 298 H CB -0.627 28.962 29.762 -0.288 0.000 1.759 298 H HN 0.553 nan 8.280 nan 0.000 0.533 299 E N 2.466 122.488 120.200 -0.296 0.000 2.442 299 E HA 0.078 4.428 4.350 -0.000 0.000 0.278 299 E C -1.276 175.442 176.600 0.198 0.000 1.082 299 E CA -1.150 55.273 56.400 0.038 0.000 0.861 299 E CB 0.432 30.224 29.700 0.153 0.000 1.462 299 E HN 0.210 nan 8.360 nan 0.000 0.458 300 F N 1.965 121.980 119.950 0.108 0.000 2.541 300 F HA 0.338 4.865 4.527 -0.000 0.000 0.378 300 F C -0.406 175.398 175.800 0.006 0.000 1.068 300 F CA -0.016 58.035 58.000 0.086 0.000 1.199 300 F CB 0.302 39.339 39.000 0.061 0.000 1.091 300 F HN 0.293 nan 8.300 nan 0.000 0.555 301 I N 9.898 130.003 120.570 -0.775 0.000 2.371 301 I HA 0.187 4.357 4.170 -0.000 0.000 0.282 301 I C -1.745 173.655 176.117 -1.195 0.000 1.031 301 I CA -1.847 58.824 61.300 -1.049 0.000 1.180 301 I CB 1.228 38.592 38.000 -1.059 0.000 1.336 301 I HN 0.495 nan 8.210 nan 0.000 0.467 302 P HA -0.289 nan 4.420 nan 0.000 0.215 302 P C 1.647 178.691 177.300 -0.426 0.000 1.163 302 P CA 1.742 64.491 63.100 -0.586 0.000 0.894 302 P CB 0.317 31.915 31.700 -0.170 0.000 0.791 303 A N -1.362 121.193 122.820 -0.442 0.000 1.917 303 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 303 A C 2.137 179.621 177.584 -0.167 0.000 1.182 303 A CA 1.773 53.662 52.037 -0.246 0.000 0.633 303 A CB -1.897 16.993 19.000 -0.184 0.000 0.819 303 A HN 0.182 nan 8.150 nan 0.000 0.448 304 F N 0.334 119.974 119.950 -0.516 0.000 2.293 304 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 304 F C 2.255 177.936 175.800 -0.198 0.000 1.086 304 F CA 1.761 59.602 58.000 -0.264 0.000 1.375 304 F CB -0.277 38.522 39.000 -0.334 0.000 1.045 304 F HN 0.314 nan 8.300 nan 0.000 0.516 305 Q N 0.184 119.796 119.800 -0.313 0.000 2.124 305 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 305 Q C 2.047 177.929 176.000 -0.197 0.000 0.977 305 Q CA 2.572 58.228 55.803 -0.245 0.000 0.850 305 Q CB -0.836 27.824 28.738 -0.129 0.000 0.901 305 Q HN 0.361 nan 8.270 nan 0.000 0.429 306 T N 1.071 115.537 114.554 -0.148 0.000 2.746 306 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 306 T C 1.383 176.029 174.700 -0.091 0.000 1.039 306 T CA 1.348 63.402 62.100 -0.077 0.000 1.142 306 T CB -0.175 68.673 68.868 -0.032 0.000 0.866 306 T HN 0.346 nan 8.240 nan 0.000 0.444 307 E N 1.316 121.421 120.200 -0.159 0.000 2.058 307 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 307 E C 2.201 178.668 176.600 -0.221 0.000 0.997 307 E CA 1.025 57.329 56.400 -0.160 0.000 0.801 307 E CB -0.274 29.319 29.700 -0.178 0.000 0.746 307 E HN 0.467 nan 8.360 nan 0.000 0.450 308 K N 0.854 120.967 120.400 -0.477 0.000 2.009 308 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 308 K C 2.434 179.041 176.600 0.012 0.000 1.049 308 K CA 1.021 57.111 56.287 -0.329 0.000 0.929 308 K CB -0.183 32.073 32.500 -0.406 0.000 0.714 308 K HN 0.029 nan 8.250 nan 0.000 0.440 309 L N 0.351 121.587 121.223 0.021 0.000 2.042 309 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 309 L C 2.719 179.677 176.870 0.148 0.000 1.076 309 L CA 1.351 56.259 54.840 0.114 0.000 0.749 309 L CB -0.534 41.548 42.059 0.040 0.000 0.893 309 L HN 0.291 nan 8.230 nan 0.000 0.432 310 S N -0.360 115.400 115.700 0.101 0.000 2.348 310 S HA -0.239 4.231 4.470 -0.000 0.000 0.221 310 S C 1.972 176.655 174.600 0.139 0.000 1.033 310 S CA 1.428 59.689 58.200 0.103 0.000 1.010 310 S CB -0.372 62.873 63.200 0.076 0.000 0.891 310 S HN 0.399 nan 8.310 nan 0.000 0.442 311 F N 1.933 121.896 119.950 0.022 0.000 2.095 311 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 311 F C 1.834 177.724 175.800 0.151 0.000 1.104 311 F CA 1.651 59.701 58.000 0.083 0.000 1.232 311 F CB -0.303 38.737 39.000 0.066 0.000 0.987 311 F HN 0.194 nan 8.300 nan 0.000 0.475 312 L N -0.169 121.215 121.223 0.268 0.000 2.141 312 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 312 L C 2.548 179.547 176.870 0.215 0.000 1.094 312 L CA 1.402 56.348 54.840 0.178 0.000 0.763 312 L CB -0.808 41.312 42.059 0.101 0.000 0.908 312 L HN 0.299 nan 8.230 nan 0.000 0.437 313 Q N 0.616 120.537 119.800 0.201 0.000 2.046 313 Q HA -0.249 4.091 4.340 -0.000 0.000 0.200 313 Q C 2.297 178.303 176.000 0.011 0.000 0.975 313 Q CA 1.598 57.493 55.803 0.154 0.000 0.836 313 Q CB 0.093 28.907 28.738 0.127 0.000 0.896 313 Q HN 0.331 nan 8.270 nan 0.000 0.428 314 K N -0.685 119.650 120.400 -0.109 0.000 2.026 314 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 314 K C 1.671 178.045 176.600 -0.376 0.000 1.048 314 K CA 1.602 57.716 56.287 -0.289 0.000 0.929 314 K CB -0.075 32.143 32.500 -0.469 0.000 0.713 314 K HN 0.405 nan 8.250 nan 0.000 0.439 315 H N -0.586 118.366 119.070 -0.197 0.000 2.544 315 H HA 0.094 4.650 4.556 -0.000 0.000 0.269 315 H C 1.694 176.985 175.328 -0.061 0.000 0.970 315 H CA 0.863 56.800 56.048 -0.185 0.000 1.219 315 H CB 0.544 30.085 29.762 -0.368 0.000 1.421 315 H HN 0.234 nan 8.280 nan 0.000 0.555 316 L N -0.656 120.636 121.223 0.114 0.000 2.730 316 L HA 0.143 4.483 4.340 -0.000 0.000 0.236 316 L C 0.419 177.363 176.870 0.124 0.000 1.061 316 L CA -0.030 54.909 54.840 0.166 0.000 0.898 316 L CB 0.420 42.659 42.059 0.301 0.000 1.270 316 L HN -0.037 nan 8.230 nan 0.000 0.500 317 L N 0.000 121.280 121.223 0.095 0.000 2.949 317 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 317 L CA 0.000 54.844 54.840 0.006 0.000 0.813 317 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502