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_N 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 0.000 176.232 176.300 -0.114 0.000 2.045 5 D CA 0.000 53.950 54.000 -0.083 0.000 0.868 5 D CB 0.000 40.755 40.800 -0.076 0.000 0.688 6 L N 0.271 121.394 121.223 -0.167 0.000 2.636 6 L HA 0.330 4.670 4.340 -0.000 0.000 0.163 6 L C 0.997 177.774 176.870 -0.156 0.000 1.052 6 L CA 0.070 54.801 54.840 -0.182 0.000 1.170 6 L CB -0.149 41.755 42.059 -0.259 0.000 1.864 6 L HN 0.165 nan 8.230 nan 0.000 0.472 7 S N -1.180 114.421 115.700 -0.164 0.000 2.503 7 S HA 0.259 4.729 4.470 -0.000 0.000 0.301 7 S C 0.530 175.017 174.600 -0.188 0.000 1.087 7 S CA -0.731 57.385 58.200 -0.140 0.000 1.042 7 S CB 1.230 64.368 63.200 -0.103 0.000 1.043 7 S HN 0.460 nan 8.310 nan 0.000 0.489 8 L N 4.952 126.071 121.223 -0.173 0.000 2.030 8 L HA -0.168 4.172 4.340 -0.000 0.000 0.222 8 L C 2.106 178.856 176.870 -0.201 0.000 1.082 8 L CA 2.277 56.992 54.840 -0.208 0.000 0.785 8 L CB -0.913 41.079 42.059 -0.111 0.000 0.895 8 L HN 0.914 nan 8.230 nan 0.000 0.439 9 E N -0.908 119.219 120.200 -0.123 0.000 2.160 9 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 9 E C 2.002 178.540 176.600 -0.103 0.000 0.991 9 E CA 1.490 57.838 56.400 -0.088 0.000 0.810 9 E CB -0.099 29.567 29.700 -0.057 0.000 0.742 9 E HN 0.682 nan 8.360 nan 0.000 0.466 10 E N 0.468 120.588 120.200 -0.134 0.000 2.076 10 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 10 E C 2.198 178.698 176.600 -0.166 0.000 0.979 10 E CA 0.457 56.783 56.400 -0.123 0.000 0.807 10 E CB 0.006 29.625 29.700 -0.135 0.000 0.761 10 E HN 0.208 nan 8.360 nan 0.000 0.454 11 L N 1.223 122.237 121.223 -0.349 0.000 2.012 11 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 11 L C 2.286 178.883 176.870 -0.455 0.000 1.073 11 L CA 1.410 55.852 54.840 -0.662 0.000 0.748 11 L CB -0.348 40.832 42.059 -1.466 0.000 0.891 11 L HN 0.044 nan 8.230 nan 0.000 0.431 12 K N -0.275 119.968 120.400 -0.262 0.000 2.280 12 K HA -0.135 4.185 4.320 -0.000 0.000 0.202 12 K C 1.738 178.398 176.600 0.100 0.000 1.047 12 K CA 0.840 57.179 56.287 0.087 0.000 0.942 12 K CB 0.047 32.595 32.500 0.080 0.000 0.739 12 K HN 0.208 nan 8.250 nan 0.000 0.457 13 K N -0.202 120.219 120.400 0.035 0.000 2.361 13 K HA 0.015 4.335 4.320 -0.000 0.000 0.194 13 K C 0.061 176.702 176.600 0.067 0.000 1.032 13 K CA -0.055 56.255 56.287 0.037 0.000 1.048 13 K CB 0.118 32.626 32.500 0.013 0.000 0.842 13 K HN 0.070 nan 8.250 nan 0.000 0.526 14 Y N 3.268 123.540 120.300 -0.045 0.000 2.650 14 Y HA -0.021 4.528 4.550 -0.000 0.000 0.342 14 Y C -0.082 175.807 175.900 -0.018 0.000 1.110 14 Y CA 0.019 58.098 58.100 -0.034 0.000 1.438 14 Y CB 0.065 38.500 38.460 -0.041 0.000 1.181 14 Y HN -0.174 nan 8.280 nan 0.000 0.526 15 K N 9.311 129.413 120.400 -0.496 0.000 2.803 15 K HA 0.316 4.635 4.320 -0.000 0.000 0.229 15 K C -2.951 173.368 176.600 -0.467 0.000 1.084 15 K CA -1.692 54.265 56.287 -0.549 0.000 1.063 15 K CB 0.752 32.993 32.500 -0.431 0.000 1.254 15 K HN 0.422 nan 8.250 nan 0.000 0.551 16 P HA 0.044 nan 4.420 nan 0.000 0.271 16 P C -0.937 176.354 177.300 -0.015 0.000 1.218 16 P CA -0.199 62.758 63.100 -0.238 0.000 0.780 16 P CB 0.838 32.392 31.700 -0.244 0.000 0.901 17 K N 2.208 122.583 120.400 -0.042 0.000 2.451 17 K HA 0.070 4.390 4.320 -0.000 0.000 0.280 17 K C 0.677 177.222 176.600 -0.092 0.000 1.020 17 K CA -0.002 56.262 56.287 -0.038 0.000 1.008 17 K CB 0.352 32.819 32.500 -0.056 0.000 0.917 17 K HN 0.348 nan 8.250 nan 0.000 0.478 18 K N 0.978 121.291 120.400 -0.144 0.000 2.494 18 K HA -0.065 4.255 4.320 -0.000 0.000 0.273 18 K C 1.046 177.511 176.600 -0.225 0.000 0.970 18 K CA 0.625 56.738 56.287 -0.290 0.000 0.963 18 K CB 0.299 32.590 32.500 -0.348 0.000 0.913 18 K HN 0.698 nan 8.250 nan 0.000 0.502 19 T N -2.229 112.175 114.554 -0.250 0.000 3.084 19 T HA 0.243 4.593 4.350 -0.000 0.000 0.270 19 T C 0.448 174.996 174.700 -0.252 0.000 1.008 19 T CA -0.557 61.428 62.100 -0.192 0.000 0.900 19 T CB 0.427 69.222 68.868 -0.123 0.000 1.084 19 T HN 0.525 nan 8.240 nan 0.000 0.538 20 A N 2.089 124.685 122.820 -0.374 0.000 2.548 20 A HA 0.542 4.862 4.320 -0.000 0.000 0.247 20 A C 0.506 177.929 177.584 -0.268 0.000 1.067 20 A CA -0.285 51.475 52.037 -0.461 0.000 0.757 20 A CB 0.061 18.546 19.000 -0.860 0.000 0.996 20 A HN 0.409 nan 8.150 nan 0.000 0.504 21 R N 2.530 122.875 120.500 -0.259 0.000 2.637 21 R HA 0.340 4.680 4.340 -0.000 0.000 0.269 21 R C -1.713 174.610 176.300 0.039 0.000 1.089 21 R CA -1.733 54.301 56.100 -0.110 0.000 1.177 21 R CB -0.277 29.962 30.300 -0.102 0.000 1.091 21 R HN 0.447 nan 8.270 nan 0.000 0.540 22 P HA -0.126 nan 4.420 nan 0.000 0.221 22 P C -0.206 177.198 177.300 0.174 0.000 1.145 22 P CA 1.301 64.462 63.100 0.101 0.000 0.795 22 P CB 0.168 31.911 31.700 0.072 0.000 0.775 23 D N -2.279 118.256 120.400 0.224 0.000 2.388 23 D HA -0.013 4.627 4.640 -0.000 0.000 0.221 23 D C 1.368 177.911 176.300 0.405 0.000 1.133 23 D CA -0.589 53.570 54.000 0.265 0.000 0.831 23 D CB -1.066 39.857 40.800 0.205 0.000 0.962 23 D HN 0.106 nan 8.370 nan 0.000 0.502 24 F N 1.787 121.907 119.950 0.284 0.000 2.065 24 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 24 F C 2.412 178.526 175.800 0.523 0.000 1.112 24 F CA 1.890 60.108 58.000 0.364 0.000 1.212 24 F CB -0.272 38.802 39.000 0.123 0.000 0.975 24 F HN 0.051 nan 8.300 nan 0.000 0.476 25 S N -0.176 115.931 115.700 0.679 0.000 2.368 25 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 25 S C 1.828 176.637 174.600 0.348 0.000 1.030 25 S CA 1.700 60.288 58.200 0.647 0.000 0.999 25 S CB -0.640 62.884 63.200 0.539 0.000 0.844 25 S HN 0.503 nan 8.310 nan 0.000 0.459 26 D N 0.338 120.888 120.400 0.251 0.000 2.117 26 D HA -0.099 4.540 4.640 -0.000 0.000 0.197 26 D C 1.650 177.987 176.300 0.062 0.000 0.987 26 D CA 1.010 55.091 54.000 0.134 0.000 0.829 26 D CB -0.500 40.371 40.800 0.118 0.000 0.961 26 D HN 0.519 nan 8.370 nan 0.000 0.460 27 F N 0.459 120.349 119.950 -0.101 0.000 2.091 27 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 27 F C 2.007 177.561 175.800 -0.410 0.000 1.103 27 F CA 1.552 59.339 58.000 -0.356 0.000 1.228 27 F CB -0.609 38.009 39.000 -0.637 0.000 0.984 27 F HN -0.035 nan 8.300 nan 0.000 0.477 28 W N 0.885 121.998 121.300 -0.311 0.000 2.418 28 W HA -0.060 4.599 4.660 -0.000 0.000 0.292 28 W C 2.614 178.978 176.519 -0.259 0.000 1.213 28 W CA 0.888 58.012 57.345 -0.368 0.000 1.283 28 W CB -0.383 29.041 29.460 -0.060 0.000 1.119 28 W HN -0.148 nan 8.180 nan 0.000 0.542 29 K N 1.650 122.083 120.400 0.057 0.000 2.063 29 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 29 K C 1.475 178.039 176.600 -0.059 0.000 1.048 29 K CA 1.596 57.881 56.287 -0.003 0.000 0.928 29 K CB -0.301 32.202 32.500 0.005 0.000 0.713 29 K HN 0.168 nan 8.250 nan 0.000 0.442 30 K N 0.124 120.452 120.400 -0.119 0.000 2.155 30 K HA 0.010 4.330 4.320 -0.000 0.000 0.203 30 K C 2.271 178.767 176.600 -0.172 0.000 1.052 30 K CA 1.057 57.269 56.287 -0.127 0.000 0.948 30 K CB 0.062 32.490 32.500 -0.119 0.000 0.728 30 K HN 0.055 nan 8.250 nan 0.000 0.448 31 S N 1.545 117.044 115.700 -0.335 0.000 2.368 31 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 31 S C 1.897 176.424 174.600 -0.122 0.000 1.029 31 S CA 0.958 58.944 58.200 -0.357 0.000 0.988 31 S CB -0.158 62.630 63.200 -0.687 0.000 0.838 31 S HN 0.181 nan 8.310 nan 0.000 0.462 32 L N 1.093 122.286 121.223 -0.051 0.000 2.083 32 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 32 L C 2.672 179.539 176.870 -0.005 0.000 1.083 32 L CA 1.257 56.096 54.840 -0.002 0.000 0.752 32 L CB -0.413 41.648 42.059 0.005 0.000 0.899 32 L HN 0.256 nan 8.230 nan 0.000 0.433 33 E N 0.550 120.738 120.200 -0.020 0.000 2.106 33 E HA -0.247 4.102 4.350 -0.000 0.000 0.192 33 E C 1.992 178.598 176.600 0.010 0.000 0.984 33 E CA 1.283 57.677 56.400 -0.010 0.000 0.806 33 E CB 0.036 29.725 29.700 -0.019 0.000 0.750 33 E HN 0.380 nan 8.360 nan 0.000 0.458 34 E N -0.717 119.500 120.200 0.028 0.000 2.150 34 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 34 E C 1.948 178.613 176.600 0.108 0.000 0.985 34 E CA 0.854 57.301 56.400 0.078 0.000 0.814 34 E CB -0.095 29.703 29.700 0.164 0.000 0.752 34 E HN 0.304 nan 8.360 nan 0.000 0.466 35 L N 1.019 122.319 121.223 0.128 0.000 2.072 35 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 35 L C 2.282 179.179 176.870 0.045 0.000 1.079 35 L CA 1.618 56.535 54.840 0.129 0.000 0.752 35 L CB -0.292 41.834 42.059 0.112 0.000 0.906 35 L HN -0.060 nan 8.230 nan 0.000 0.436 36 R N -0.860 119.654 120.500 0.024 0.000 2.241 36 R HA -0.139 4.201 4.340 -0.000 0.000 0.224 36 R C 1.911 178.212 176.300 0.001 0.000 1.101 36 R CA 1.041 57.144 56.100 0.004 0.000 0.995 36 R CB -0.068 30.229 30.300 -0.005 0.000 0.870 36 R HN 0.560 nan 8.270 nan 0.000 0.463 37 Q N -0.091 119.710 119.800 0.001 0.000 2.230 37 Q HA -0.005 4.335 4.340 -0.000 0.000 0.202 37 Q C 0.346 176.341 176.000 -0.008 0.000 0.963 37 Q CA 0.635 56.436 55.803 -0.003 0.000 0.866 37 Q CB 0.205 28.938 28.738 -0.008 0.000 0.931 37 Q HN 0.115 nan 8.270 nan 0.000 0.452 38 V N 2.717 122.605 119.914 -0.043 0.000 2.406 38 V HA 0.078 4.198 4.120 -0.000 0.000 0.272 38 V C 0.507 176.611 176.094 0.017 0.000 1.043 38 V CA -0.445 61.824 62.300 -0.051 0.000 0.915 38 V CB 1.413 33.129 31.823 -0.178 0.000 0.988 38 V HN 0.065 nan 8.190 nan 0.000 0.466 39 E N 2.839 123.072 120.200 0.054 0.000 2.344 39 E HA 0.200 4.550 4.350 -0.000 0.000 0.270 39 E C 1.055 177.691 176.600 0.060 0.000 1.021 39 E CA 0.339 56.767 56.400 0.047 0.000 0.887 39 E CB 1.767 31.498 29.700 0.051 0.000 0.997 39 E HN 0.769 nan 8.360 nan 0.000 0.429 40 A N 4.301 127.145 122.820 0.041 0.000 1.902 40 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 40 A C 0.644 178.282 177.584 0.090 0.000 1.181 40 A CA 1.324 53.400 52.037 0.064 0.000 0.623 40 A CB -0.402 18.586 19.000 -0.020 0.000 0.818 40 A HN 0.886 nan 8.150 nan 0.000 0.443 41 E N -0.739 119.495 120.200 0.056 0.000 2.238 41 E HA -0.156 4.194 4.350 -0.000 0.000 0.219 41 E C -2.141 174.501 176.600 0.070 0.000 1.275 41 E CA 0.288 56.721 56.400 0.055 0.000 0.714 41 E CB -1.748 27.986 29.700 0.056 0.000 1.154 41 E HN 0.644 nan 8.360 nan 0.000 0.363 42 P HA -0.044 nan 4.420 nan 0.000 0.268 42 P C -0.021 177.314 177.300 0.058 0.000 1.205 42 P CA 0.534 63.691 63.100 0.095 0.000 0.771 42 P CB 1.135 32.887 31.700 0.086 0.000 0.858 43 T N 0.312 114.899 114.554 0.055 0.000 2.907 43 T HA 0.671 5.021 4.350 -0.000 0.000 0.292 43 T C -1.009 173.706 174.700 0.026 0.000 1.043 43 T CA -0.850 61.269 62.100 0.031 0.000 1.003 43 T CB 1.406 70.296 68.868 0.038 0.000 1.084 43 T HN 0.210 nan 8.240 nan 0.000 0.483 44 L N 1.225 122.456 121.223 0.013 0.000 2.470 44 L HA 0.589 4.929 4.340 -0.000 0.000 0.268 44 L C -0.948 176.000 176.870 0.131 0.000 0.964 44 L CA -0.357 54.501 54.840 0.031 0.000 0.839 44 L CB 2.047 44.011 42.059 -0.159 0.000 1.276 44 L HN 0.918 nan 8.230 nan 0.000 0.403 45 E N 1.984 122.337 120.200 0.255 0.000 2.238 45 E HA 0.520 4.870 4.350 -0.000 0.000 0.267 45 E C -0.888 175.973 176.600 0.435 0.000 0.887 45 E CA -0.833 55.741 56.400 0.289 0.000 0.769 45 E CB 1.921 31.753 29.700 0.220 0.000 1.187 45 E HN 0.482 nan 8.360 nan 0.000 0.416 46 S N 1.548 117.449 115.700 0.334 0.000 2.564 46 S HA 0.141 4.611 4.470 -0.000 0.000 0.278 46 S C -1.041 173.676 174.600 0.196 0.000 1.333 46 S CA -0.066 58.227 58.200 0.155 0.000 1.048 46 S CB 0.146 63.391 63.200 0.074 0.000 0.900 46 S HN 0.371 nan 8.310 nan 0.000 0.505 47 Y N 1.836 122.114 120.300 -0.037 0.000 2.373 47 Y HA 0.270 4.819 4.550 -0.000 0.000 0.336 47 Y C -0.771 175.133 175.900 0.006 0.000 0.979 47 Y CA -1.099 57.036 58.100 0.059 0.000 1.080 47 Y CB 1.044 39.618 38.460 0.191 0.000 1.190 47 Y HN 0.536 nan 8.280 nan 0.000 0.446 48 D N 5.075 125.221 120.400 -0.424 0.000 2.348 48 D HA 0.108 4.748 4.640 -0.000 0.000 0.253 48 D C -1.409 174.761 176.300 -0.217 0.000 1.161 48 D CA 0.751 54.589 54.000 -0.270 0.000 0.876 48 D CB 1.028 41.679 40.800 -0.248 0.000 1.160 48 D HN 0.566 nan 8.370 nan 0.000 0.459 49 Y N 2.970 123.171 120.300 -0.166 0.000 2.401 49 Y HA 0.210 4.760 4.550 -0.000 0.000 0.330 49 Y C -2.269 173.592 175.900 -0.065 0.000 1.071 49 Y CA -1.987 56.057 58.100 -0.093 0.000 1.049 49 Y CB 2.081 40.520 38.460 -0.036 0.000 1.239 49 Y HN 0.171 nan 8.280 nan 0.000 0.437 50 P HA 0.075 nan 4.420 nan 0.000 0.245 50 P C -0.920 176.355 177.300 -0.041 0.000 1.670 50 P CA 0.690 63.663 63.100 -0.212 0.000 1.146 50 P CB 0.283 31.809 31.700 -0.290 0.000 1.954 51 V N 2.001 121.993 119.914 0.129 0.000 3.049 51 V HA 0.440 4.559 4.120 -0.000 0.000 0.309 51 V C -0.985 175.150 176.094 0.068 0.000 1.148 51 V CA -1.094 61.302 62.300 0.161 0.000 0.990 51 V CB 3.104 35.105 31.823 0.296 0.000 1.039 51 V HN 0.267 nan 8.190 nan 0.000 0.430 52 K N 3.749 124.170 120.400 0.036 0.000 2.235 52 K HA 0.638 4.958 4.320 -0.000 0.000 0.266 52 K C 0.544 177.143 176.600 -0.001 0.000 0.980 52 K CA 0.390 56.682 56.287 0.009 0.000 0.849 52 K CB 1.245 33.744 32.500 -0.001 0.000 1.098 52 K HN 1.681 nan 8.250 nan 0.000 0.445 53 G N 1.631 110.428 108.800 -0.007 0.000 2.141 53 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.242 53 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.242 53 G C -0.593 174.290 174.900 -0.029 0.000 0.982 53 G CA 0.098 45.188 45.100 -0.016 0.000 0.662 53 G HN 0.504 nan 8.290 nan 0.000 0.527 54 V N 0.066 119.964 119.914 -0.027 0.000 2.808 54 V HA 0.541 4.660 4.120 -0.000 0.000 0.308 54 V C -0.122 175.938 176.094 -0.057 0.000 1.099 54 V CA -1.154 61.116 62.300 -0.050 0.000 0.920 54 V CB 2.095 33.882 31.823 -0.060 0.000 1.014 54 V HN 0.253 nan 8.190 nan 0.000 0.425 55 K N 2.781 123.140 120.400 -0.069 0.000 2.185 55 K HA 0.754 5.074 4.320 -0.000 0.000 0.269 55 K C -1.161 175.302 176.600 -0.230 0.000 0.987 55 K CA -0.567 55.638 56.287 -0.137 0.000 0.865 55 K CB 2.197 34.678 32.500 -0.033 0.000 1.090 55 K HN 0.450 nan 8.250 nan 0.000 0.450 56 V N 4.064 123.773 119.914 -0.342 0.000 2.513 56 V HA 0.449 4.569 4.120 -0.000 0.000 0.299 56 V C -0.961 174.932 176.094 -0.334 0.000 1.035 56 V CA -0.804 61.370 62.300 -0.209 0.000 0.889 56 V CB 0.644 32.445 31.823 -0.037 0.000 0.988 56 V HN 0.619 nan 8.190 nan 0.000 0.440 57 Y N 2.099 122.566 120.300 0.279 0.000 2.609 57 Y HA 0.764 5.314 4.550 -0.000 0.000 0.342 57 Y C -0.079 176.050 175.900 0.382 0.000 1.058 57 Y CA -1.208 57.094 58.100 0.337 0.000 1.055 57 Y CB 1.725 40.372 38.460 0.311 0.000 1.292 57 Y HN 0.496 nan 8.280 nan 0.000 0.476 58 R N 1.868 122.631 120.500 0.438 0.000 2.265 58 R HA 0.607 4.947 4.340 -0.000 0.000 0.328 58 R C -2.072 174.352 176.300 0.207 0.000 0.969 58 R CA -0.602 55.602 56.100 0.174 0.000 0.832 58 R CB 0.632 30.966 30.300 0.057 0.000 1.139 58 R HN 0.642 nan 8.270 nan 0.000 0.457 59 L N 4.010 125.359 121.223 0.211 0.000 2.322 59 L HA 0.705 5.045 4.340 -0.000 0.000 0.281 59 L C -0.853 176.080 176.870 0.105 0.000 1.014 59 L CA 0.133 55.062 54.840 0.149 0.000 0.815 59 L CB 1.952 44.051 42.059 0.066 0.000 1.247 59 L HN 0.880 nan 8.230 nan 0.000 0.421 60 T N 1.745 116.335 114.554 0.061 0.000 2.906 60 T HA 0.833 5.183 4.350 -0.000 0.000 0.295 60 T C -0.877 173.868 174.700 0.074 0.000 1.075 60 T CA -0.448 61.648 62.100 -0.007 0.000 1.005 60 T CB 1.647 70.501 68.868 -0.023 0.000 1.136 60 T HN 0.760 nan 8.240 nan 0.000 0.498 61 Y N -1.307 118.991 120.300 -0.002 0.000 2.677 61 Y HA 0.674 5.223 4.550 -0.000 0.000 0.334 61 Y C -1.219 174.690 175.900 0.016 0.000 1.196 61 Y CA -1.496 56.597 58.100 -0.012 0.000 1.059 61 Y CB 0.934 39.359 38.460 -0.057 0.000 1.315 61 Y HN 0.542 nan 8.280 nan 0.000 0.455 62 Q N 1.752 121.696 119.800 0.240 0.000 2.235 62 Q HA 0.623 4.962 4.340 -0.000 0.000 0.250 62 Q C -0.736 175.404 176.000 0.234 0.000 0.909 62 Q CA -0.336 55.563 55.803 0.159 0.000 0.910 62 Q CB 2.080 30.899 28.738 0.134 0.000 1.223 62 Q HN 0.849 nan 8.270 nan 0.000 0.432 63 S N 0.978 116.768 115.700 0.150 0.000 2.911 63 S HA 0.526 4.996 4.470 -0.000 0.000 0.319 63 S C -0.944 173.714 174.600 0.097 0.000 1.154 63 S CA -0.674 57.636 58.200 0.183 0.000 0.857 63 S CB 0.404 63.762 63.200 0.264 0.000 1.279 63 S HN 0.471 nan 8.310 nan 0.000 0.593 64 F N 2.267 122.209 119.950 -0.012 0.000 2.594 64 F HA 0.316 4.843 4.527 -0.000 0.000 0.384 64 F C 1.583 177.337 175.800 -0.077 0.000 1.060 64 F CA 1.790 59.755 58.000 -0.057 0.000 1.278 64 F CB -0.190 38.804 39.000 -0.010 0.000 0.977 64 F HN 0.925 nan 8.300 nan 0.000 0.576 65 G N 5.115 113.389 108.800 -0.875 0.000 2.180 65 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.263 65 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.263 65 G C 0.319 175.098 174.900 -0.202 0.000 0.989 65 G CA 0.433 45.162 45.100 -0.619 0.000 0.692 65 G HN 1.499 nan 8.290 nan 0.000 0.526 66 H N -1.581 117.411 119.070 -0.129 0.000 2.862 66 H HA -0.163 4.393 4.556 -0.000 0.000 0.290 66 H C 0.625 175.929 175.328 -0.039 0.000 1.211 66 H CA 1.159 57.172 56.048 -0.058 0.000 1.140 66 H CB -1.905 27.819 29.762 -0.064 0.000 1.341 66 H HN 0.606 nan 8.280 nan 0.000 0.392 67 S N 0.756 116.476 115.700 0.033 0.000 2.513 67 S HA 0.232 4.702 4.470 -0.000 0.000 0.276 67 S C 0.833 175.432 174.600 -0.002 0.000 1.254 67 S CA -0.700 57.513 58.200 0.021 0.000 1.053 67 S CB 2.153 65.365 63.200 0.022 0.000 0.958 67 S HN 0.297 nan 8.310 nan 0.000 0.491 68 K N 4.071 124.458 120.400 -0.023 0.000 2.310 68 K HA 0.210 4.530 4.320 -0.000 0.000 0.290 68 K C -0.660 175.852 176.600 -0.146 0.000 1.077 68 K CA -0.357 55.887 56.287 -0.072 0.000 0.922 68 K CB 0.078 32.553 32.500 -0.042 0.000 1.057 68 K HN 0.400 nan 8.250 nan 0.000 0.479 69 I N 4.706 125.085 120.570 -0.318 0.000 2.385 69 I HA 0.213 4.383 4.170 -0.000 0.000 0.294 69 I C 0.481 176.365 176.117 -0.389 0.000 0.988 69 I CA -0.309 60.748 61.300 -0.405 0.000 1.265 69 I CB 1.129 38.733 38.000 -0.660 0.000 1.388 69 I HN 0.781 nan 8.210 nan 0.000 0.480 70 E N 3.986 124.091 120.200 -0.158 0.000 2.431 70 E HA 0.907 5.257 4.350 -0.000 0.000 0.268 70 E C -0.625 176.007 176.600 0.054 0.000 0.953 70 E CA -1.151 55.224 56.400 -0.041 0.000 0.810 70 E CB 2.778 32.419 29.700 -0.098 0.000 1.369 70 E HN 0.694 nan 8.360 nan 0.000 0.440 71 G N -0.236 108.604 108.800 0.065 0.000 2.328 71 G HA2 0.305 4.265 3.960 -0.000 0.000 0.299 71 G HA3 0.305 4.265 3.960 -0.000 0.000 0.299 71 G C -1.734 173.184 174.900 0.031 0.000 1.435 71 G CA -1.133 43.919 45.100 -0.081 0.000 0.865 71 G HN 0.323 nan 8.290 nan 0.000 0.601 72 F N 0.134 120.134 119.950 0.084 0.000 2.375 72 F HA 0.603 5.130 4.527 -0.000 0.000 0.333 72 F C 0.028 176.071 175.800 0.406 0.000 1.104 72 F CA -0.188 57.903 58.000 0.151 0.000 1.149 72 F CB 1.510 40.490 39.000 -0.032 0.000 1.190 72 F HN 0.484 nan 8.300 nan 0.000 0.533 73 Y N 2.573 123.190 120.300 0.528 0.000 2.329 73 Y HA 0.680 5.230 4.550 -0.000 0.000 0.328 73 Y C -1.112 175.027 175.900 0.399 0.000 0.992 73 Y CA -1.406 56.988 58.100 0.489 0.000 1.151 73 Y CB 0.934 39.679 38.460 0.475 0.000 1.150 73 Y HN 0.630 nan 8.280 nan 0.000 0.450 74 A N 5.419 128.190 122.820 -0.082 0.000 2.342 74 A HA 0.864 5.184 4.320 -0.000 0.000 0.323 74 A C -1.704 175.675 177.584 -0.341 0.000 1.125 74 A CA -0.645 51.291 52.037 -0.169 0.000 0.785 74 A CB 1.188 20.140 19.000 -0.080 0.000 1.221 74 A HN 0.547 nan 8.150 nan 0.000 0.463 75 V N 3.111 122.873 119.914 -0.254 0.000 2.656 75 V HA 0.402 4.522 4.120 -0.000 0.000 0.307 75 V C -2.586 173.405 176.094 -0.172 0.000 1.051 75 V CA -1.936 60.232 62.300 -0.220 0.000 0.893 75 V CB 2.030 33.775 31.823 -0.129 0.000 0.999 75 V HN 0.773 nan 8.190 nan 0.000 0.426 76 P HA 0.057 nan 4.420 nan 0.000 0.264 76 P C -0.636 176.556 177.300 -0.181 0.000 1.193 76 P CA 0.079 63.003 63.100 -0.294 0.000 0.763 76 P CB 0.290 31.673 31.700 -0.529 0.000 0.810 77 D N 4.318 124.678 120.400 -0.067 0.000 2.508 77 D HA 0.086 4.726 4.640 -0.000 0.000 0.224 77 D C -0.389 175.936 176.300 0.041 0.000 1.171 77 D CA 0.231 54.235 54.000 0.006 0.000 1.006 77 D CB -0.409 40.393 40.800 0.003 0.000 1.073 77 D HN 0.334 nan 8.370 nan 0.000 0.513 78 Q N 0.135 120.002 119.800 0.111 0.000 2.903 78 Q HA 0.168 4.508 4.340 -0.000 0.000 0.277 78 Q C -1.031 175.102 176.000 0.221 0.000 0.933 78 Q CA -1.169 54.716 55.803 0.136 0.000 0.822 78 Q CB -0.354 28.451 28.738 0.112 0.000 1.693 78 Q HN 0.181 nan 8.270 nan 0.000 0.447 79 T N -0.334 114.285 114.554 0.108 0.000 2.905 79 T HA 0.409 4.759 4.350 -0.000 0.000 0.299 79 T C 0.677 175.316 174.700 -0.101 0.000 1.024 79 T CA 0.528 62.643 62.100 0.026 0.000 1.151 79 T CB 0.544 69.413 68.868 0.003 0.000 0.987 79 T HN 0.772 nan 8.240 nan 0.000 0.535 80 G N 3.193 111.788 108.800 -0.341 0.000 2.849 80 G HA2 0.646 4.606 3.960 -0.000 0.000 0.174 80 G HA3 0.646 4.606 3.960 -0.000 0.000 0.174 80 G C -2.277 172.449 174.900 -0.290 0.000 1.370 80 G CA -1.364 43.305 45.100 -0.717 0.000 1.040 80 G HN 0.705 nan 8.290 nan 0.000 0.582 81 P HA 0.257 nan 4.420 nan 0.000 0.269 81 P C -0.758 176.376 177.300 -0.277 0.000 1.209 81 P CA 0.159 63.119 63.100 -0.233 0.000 0.776 81 P CB 0.469 32.125 31.700 -0.073 0.000 0.876 82 H N 1.714 120.821 119.070 0.063 0.000 2.573 82 H HA 0.333 4.889 4.556 -0.000 0.000 0.351 82 H C -2.180 173.198 175.328 0.083 0.000 1.163 82 H CA -2.124 53.958 56.048 0.057 0.000 1.205 82 H CB 0.999 30.802 29.762 0.068 0.000 1.605 82 H HN 0.332 nan 8.280 nan 0.000 0.525 83 P HA 0.270 nan 4.420 nan 0.000 0.274 83 P C -0.845 176.633 177.300 0.297 0.000 1.237 83 P CA -0.345 62.884 63.100 0.215 0.000 0.793 83 P CB 1.118 32.948 31.700 0.216 0.000 0.977 84 A N 2.340 125.305 122.820 0.241 0.000 2.423 84 A HA 0.804 5.124 4.320 -0.000 0.000 0.304 84 A C -1.091 176.551 177.584 0.097 0.000 1.104 84 A CA -0.843 51.324 52.037 0.216 0.000 0.757 84 A CB 1.153 20.258 19.000 0.175 0.000 1.313 84 A HN 0.484 nan 8.150 nan 0.000 0.423 85 L N 1.092 122.334 121.223 0.030 0.000 2.410 85 L HA 0.522 4.862 4.340 -0.000 0.000 0.270 85 L C -1.152 175.629 176.870 -0.148 0.000 0.983 85 L CA -0.924 53.812 54.840 -0.174 0.000 0.822 85 L CB 2.229 44.013 42.059 -0.460 0.000 1.285 85 L HN 0.425 nan 8.230 nan 0.000 0.409 86 V N 3.264 123.043 119.914 -0.225 0.000 2.347 86 V HA 0.420 4.540 4.120 -0.000 0.000 0.280 86 V C 0.066 175.782 176.094 -0.631 0.000 1.021 86 V CA -0.527 61.577 62.300 -0.326 0.000 0.847 86 V CB 1.479 33.124 31.823 -0.296 0.000 0.990 86 V HN 0.678 nan 8.190 nan 0.000 0.444 87 R N 4.636 124.764 120.500 -0.621 0.000 2.294 87 R HA 0.581 4.921 4.340 -0.000 0.000 0.319 87 R C -1.558 174.368 176.300 -0.623 0.000 0.984 87 R CA -0.406 55.370 56.100 -0.541 0.000 0.861 87 R CB 0.874 30.987 30.300 -0.312 0.000 1.104 87 R HN 0.517 nan 8.270 nan 0.000 0.451 88 F N 3.641 123.537 119.950 -0.089 0.000 2.469 88 F HA 0.282 4.809 4.527 -0.000 0.000 0.332 88 F C 0.517 176.295 175.800 -0.037 0.000 1.103 88 F CA -0.882 57.054 58.000 -0.108 0.000 0.979 88 F CB 1.271 40.203 39.000 -0.112 0.000 1.137 88 F HN 0.678 nan 8.300 nan 0.000 0.463 89 H N 0.282 119.465 119.070 0.188 0.000 2.509 89 H HA 0.724 5.280 4.556 -0.000 0.000 0.359 89 H C 0.269 175.703 175.328 0.177 0.000 1.253 89 H CA -1.009 55.129 56.048 0.150 0.000 1.373 89 H CB 0.324 30.147 29.762 0.101 0.000 1.555 89 H HN 0.699 nan 8.280 nan 0.000 0.586 90 G N -0.826 108.226 108.800 0.420 0.000 2.572 90 G HA2 0.134 4.094 3.960 -0.000 0.000 0.261 90 G HA3 0.134 4.094 3.960 -0.000 0.000 0.261 90 G C -1.110 174.037 174.900 0.412 0.000 1.197 90 G CA -0.790 44.527 45.100 0.361 0.000 0.870 90 G HN 0.737 nan 8.290 nan 0.000 0.548 91 Y N 0.966 121.372 120.300 0.176 0.000 2.770 91 Y HA -0.053 4.497 4.550 -0.000 0.000 0.342 91 Y C 1.360 177.358 175.900 0.162 0.000 1.221 91 Y CA 1.058 59.243 58.100 0.142 0.000 1.560 91 Y CB -0.008 38.461 38.460 0.015 0.000 1.213 91 Y HN 0.833 nan 8.280 nan 0.000 0.525 92 N N 2.827 121.387 118.700 -0.233 0.000 2.714 92 N HA -0.263 4.477 4.740 -0.000 0.000 0.250 92 N C -0.481 175.041 175.510 0.020 0.000 1.117 92 N CA 1.159 54.133 53.050 -0.127 0.000 0.719 92 N CB -1.142 37.343 38.487 -0.004 0.000 1.081 92 N HN 0.706 nan 8.380 nan 0.000 0.557 93 A N -1.208 121.660 122.820 0.080 0.000 2.594 93 A HA 0.428 4.748 4.320 -0.000 0.000 0.287 93 A C 0.493 178.158 177.584 0.136 0.000 1.227 93 A CA 0.337 52.487 52.037 0.189 0.000 0.952 93 A CB 0.328 19.488 19.000 0.266 0.000 1.161 93 A HN 0.384 nan 8.150 nan 0.000 0.524 94 S N 0.145 115.742 115.700 -0.171 0.000 2.429 94 S HA 0.639 5.109 4.470 -0.000 0.000 0.302 94 S C -1.345 173.185 174.600 -0.118 0.000 1.115 94 S CA -0.212 57.844 58.200 -0.240 0.000 1.095 94 S CB 0.095 62.827 63.200 -0.781 0.000 0.987 94 S HN 0.287 nan 8.310 nan 0.000 0.474 95 Y N 2.728 122.994 120.300 -0.055 0.000 2.328 95 Y HA 0.294 4.844 4.550 -0.000 0.000 0.336 95 Y C 0.450 176.365 175.900 0.024 0.000 0.960 95 Y CA -0.893 57.207 58.100 0.000 0.000 1.134 95 Y CB 1.236 39.717 38.460 0.035 0.000 1.166 95 Y HN 0.698 nan 8.280 nan 0.000 0.464 96 D N 2.719 123.200 120.400 0.135 0.000 2.737 96 D HA -0.187 4.453 4.640 -0.000 0.000 0.233 96 D C 1.331 177.744 176.300 0.188 0.000 1.155 96 D CA 1.862 55.950 54.000 0.146 0.000 0.667 96 D CB -1.025 39.861 40.800 0.143 0.000 1.060 96 D HN 1.083 nan 8.370 nan 0.000 0.427 97 G N -1.126 107.750 108.800 0.127 0.000 2.212 97 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.267 97 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.267 97 G C 1.152 176.164 174.900 0.187 0.000 1.002 97 G CA 0.973 46.166 45.100 0.155 0.000 0.729 97 G HN 1.619 nan 8.290 nan 0.000 0.517 98 G N -0.615 108.258 108.800 0.123 0.000 2.379 98 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.297 98 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.297 98 G C 1.202 176.127 174.900 0.041 0.000 1.004 98 G CA 0.919 46.081 45.100 0.103 0.000 0.921 98 G HN 1.612 nan 8.290 nan 0.000 0.511 99 I N -0.903 119.611 120.570 -0.094 0.000 2.264 99 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 99 I C 2.517 178.433 176.117 -0.335 0.000 1.111 99 I CA 1.903 62.974 61.300 -0.381 0.000 1.382 99 I CB -0.088 37.385 38.000 -0.879 0.000 1.060 99 I HN 0.445 nan 8.210 nan 0.000 0.418 100 H N 1.000 120.053 119.070 -0.028 0.000 2.352 100 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 100 H C 1.832 177.137 175.328 -0.039 0.000 1.097 100 H CA 1.815 57.865 56.048 0.003 0.000 1.311 100 H CB -0.584 29.221 29.762 0.071 0.000 1.377 100 H HN 0.492 nan 8.280 nan 0.000 0.504 101 D N 0.740 121.206 120.400 0.109 0.000 2.117 101 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 101 D C 2.315 178.703 176.300 0.146 0.000 0.982 101 D CA 0.477 54.526 54.000 0.082 0.000 0.828 101 D CB 0.034 40.923 40.800 0.147 0.000 0.967 101 D HN 0.234 nan 8.370 nan 0.000 0.464 102 I N 1.239 121.891 120.570 0.137 0.000 2.127 102 I HA -0.197 3.973 4.170 -0.000 0.000 0.241 102 I C 2.693 178.861 176.117 0.085 0.000 1.075 102 I CA 0.744 62.144 61.300 0.166 0.000 1.334 102 I CB -1.297 36.755 38.000 0.086 0.000 1.040 102 I HN -0.088 nan 8.210 nan 0.000 0.405 103 V N 1.672 121.520 119.914 -0.111 0.000 2.392 103 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 103 V C 2.283 178.358 176.094 -0.033 0.000 1.059 103 V CA 1.801 63.992 62.300 -0.182 0.000 1.051 103 V CB -0.892 30.625 31.823 -0.509 0.000 0.658 103 V HN 0.411 nan 8.190 nan 0.000 0.455 104 N N -0.912 117.780 118.700 -0.012 0.000 2.166 104 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 104 N C 1.512 177.083 175.510 0.101 0.000 1.019 104 N CA 1.462 54.511 53.050 -0.002 0.000 0.856 104 N CB -0.438 37.988 38.487 -0.101 0.000 0.993 104 N HN 0.628 nan 8.380 nan 0.000 0.426 105 W N 1.526 122.911 121.300 0.142 0.000 2.363 105 W HA -0.049 4.611 4.660 0.000 0.000 0.296 105 W C 2.430 179.098 176.519 0.249 0.000 1.212 105 W CA 1.155 58.608 57.345 0.180 0.000 1.260 105 W CB -0.214 29.287 29.460 0.068 0.000 1.131 105 W HN 0.062 nan 8.180 nan 0.000 0.530 106 A N 0.043 123.061 122.820 0.329 0.000 1.877 106 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 106 A C 1.875 179.520 177.584 0.100 0.000 1.186 106 A CA 1.356 53.492 52.037 0.165 0.000 0.620 106 A CB -1.084 17.934 19.000 0.031 0.000 0.822 106 A HN 0.275 nan 8.150 nan 0.000 0.443 107 L N -0.970 120.293 121.223 0.067 0.000 2.261 107 L HA -0.185 4.155 4.340 -0.000 0.000 0.216 107 L C 2.129 178.966 176.870 -0.055 0.000 1.114 107 L CA 0.894 55.720 54.840 -0.024 0.000 0.777 107 L CB -0.578 41.440 42.059 -0.068 0.000 0.910 107 L HN 0.507 nan 8.230 nan 0.000 0.440 108 H N -0.453 118.660 119.070 0.072 0.000 2.547 108 H HA 0.066 4.622 4.556 -0.000 0.000 0.266 108 H C 1.586 176.903 175.328 -0.019 0.000 0.988 108 H CA 0.895 57.006 56.048 0.104 0.000 1.147 108 H CB 0.652 30.586 29.762 0.287 0.000 1.365 108 H HN 0.469 nan 8.280 nan 0.000 0.589 109 G N 0.150 108.960 108.800 0.016 0.000 2.163 109 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.213 109 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.213 109 G C -0.604 174.124 174.900 -0.288 0.000 0.991 109 G CA -0.416 44.566 45.100 -0.196 0.000 0.653 109 G HN 0.291 nan 8.290 nan 0.000 0.518 110 Y N 0.686 121.069 120.300 0.139 0.000 2.360 110 Y HA 0.683 5.233 4.550 -0.000 0.000 0.337 110 Y C 0.652 176.602 175.900 0.083 0.000 1.039 110 Y CA -0.481 57.697 58.100 0.130 0.000 1.109 110 Y CB 1.903 40.461 38.460 0.163 0.000 1.201 110 Y HN 0.408 nan 8.280 nan 0.000 0.458 111 A N 2.661 125.631 122.820 0.250 0.000 2.395 111 A HA 0.526 4.846 4.320 -0.000 0.000 0.286 111 A C -0.253 177.504 177.584 0.288 0.000 1.193 111 A CA -0.209 51.942 52.037 0.190 0.000 0.852 111 A CB -0.480 18.716 19.000 0.327 0.000 1.118 111 A HN 0.710 nan 8.150 nan 0.000 0.524 112 T N 2.586 117.273 114.554 0.221 0.000 2.829 112 T HA 0.540 4.890 4.350 -0.000 0.000 0.280 112 T C -1.002 173.978 174.700 0.465 0.000 0.999 112 T CA -0.131 62.130 62.100 0.269 0.000 0.983 112 T CB 0.886 69.870 68.868 0.192 0.000 0.968 112 T HN 0.488 nan 8.240 nan 0.000 0.446 113 F N 2.282 122.373 119.950 0.236 0.000 2.477 113 F HA 0.647 5.174 4.527 -0.000 0.000 0.335 113 F C 0.165 175.991 175.800 0.043 0.000 1.130 113 F CA -1.167 56.976 58.000 0.239 0.000 0.948 113 F CB 1.137 40.228 39.000 0.153 0.000 1.154 113 F HN 0.647 nan 8.300 nan 0.000 0.439 114 G N 7.649 116.155 108.800 -0.489 0.000 2.571 114 G HA2 0.313 4.273 3.960 -0.000 0.000 0.327 114 G HA3 0.313 4.273 3.960 -0.000 0.000 0.327 114 G C -0.386 173.974 174.900 -0.900 0.000 1.008 114 G CA -0.705 44.079 45.100 -0.526 0.000 1.136 114 G HN 0.786 nan 8.290 nan 0.000 0.444 115 M N 3.319 122.300 119.600 -1.032 0.000 2.238 115 M HA 0.278 4.758 4.480 -0.000 0.000 0.350 115 M C -0.512 175.702 176.300 -0.143 0.000 1.321 115 M CA -0.061 54.862 55.300 -0.628 0.000 1.097 115 M CB 0.393 32.934 32.600 -0.098 0.000 1.713 115 M HN 0.196 nan 8.290 nan 0.000 0.455 116 L N 6.150 127.344 121.223 -0.049 0.000 2.265 116 L HA 0.341 4.681 4.340 -0.000 0.000 0.288 116 L C -0.491 176.439 176.870 0.099 0.000 1.058 116 L CA -0.998 53.913 54.840 0.118 0.000 0.809 116 L CB 1.157 43.224 42.059 0.014 0.000 1.179 116 L HN 0.451 nan 8.230 nan 0.000 0.429 117 V N 4.253 124.257 119.914 0.150 0.000 2.479 117 V HA 0.083 4.203 4.120 -0.000 0.000 0.281 117 V C 0.820 176.875 176.094 -0.064 0.000 1.031 117 V CA -0.563 61.719 62.300 -0.029 0.000 1.038 117 V CB 0.199 31.928 31.823 -0.157 0.000 0.981 117 V HN 0.733 nan 8.190 nan 0.000 0.478 118 R N 4.296 124.743 120.500 -0.087 0.000 3.097 118 R HA -0.124 4.216 4.340 -0.000 0.000 0.253 118 R C 1.538 177.813 176.300 -0.042 0.000 0.766 118 R CA 0.945 57.011 56.100 -0.055 0.000 1.062 118 R CB -0.736 29.514 30.300 -0.082 0.000 0.935 118 R HN 1.246 nan 8.270 nan 0.000 0.388 119 G N 1.925 110.731 108.800 0.010 0.000 2.257 119 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.267 119 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.267 119 G C 0.738 175.638 174.900 -0.000 0.000 0.984 119 G CA 0.885 46.042 45.100 0.096 0.000 0.626 119 G HN 0.648 nan 8.290 nan 0.000 0.540 120 Q N -0.719 118.906 119.800 -0.292 0.000 1.865 120 Q HA 0.339 4.679 4.340 -0.000 0.000 0.268 120 Q C 2.766 178.653 176.000 -0.188 0.000 0.961 120 Q CA 0.629 56.184 55.803 -0.414 0.000 0.870 120 Q CB -0.414 27.978 28.738 -0.577 0.000 0.929 120 Q HN 0.434 nan 8.270 nan 0.000 0.450 121 G N -0.499 108.193 108.800 -0.180 0.000 2.650 121 G HA2 0.298 4.258 3.960 -0.000 0.000 0.214 121 G HA3 0.298 4.258 3.960 -0.000 0.000 0.214 121 G C 0.354 175.184 174.900 -0.115 0.000 1.136 121 G CA 0.694 45.647 45.100 -0.245 0.000 0.789 121 G HN 0.520 nan 8.290 nan 0.000 0.536 122 G N -1.982 106.781 108.800 -0.061 0.000 2.344 122 G HA2 0.493 4.453 3.960 -0.000 0.000 0.282 122 G HA3 0.493 4.453 3.960 -0.000 0.000 0.282 122 G C -0.556 174.322 174.900 -0.038 0.000 1.281 122 G CA 0.217 45.284 45.100 -0.055 0.000 0.877 122 G HN 1.036 nan 8.290 nan 0.000 0.494 123 S N -1.226 114.444 115.700 -0.050 0.000 3.349 123 S HA -0.093 4.377 4.470 -0.000 0.000 0.854 123 S C -0.108 174.477 174.600 -0.024 0.000 1.140 123 S CA 0.870 59.040 58.200 -0.051 0.000 1.044 123 S CB -0.270 62.898 63.200 -0.052 0.000 0.716 123 S HN 1.208 nan 8.310 nan 0.000 0.271 124 E N 0.794 120.980 120.200 -0.023 0.000 2.266 124 E HA 0.421 4.771 4.350 -0.000 0.000 0.277 124 E C -0.991 175.620 176.600 0.018 0.000 1.018 124 E CA -0.586 55.816 56.400 0.003 0.000 0.840 124 E CB 0.919 30.618 29.700 -0.002 0.000 1.082 124 E HN 0.476 nan 8.360 nan 0.000 0.395 125 D N 2.940 123.367 120.400 0.046 0.000 2.453 125 D HA 0.094 4.734 4.640 -0.000 0.000 0.238 125 D C 0.470 176.804 176.300 0.057 0.000 1.088 125 D CA -0.449 53.589 54.000 0.063 0.000 0.854 125 D CB 1.422 42.295 40.800 0.123 0.000 1.076 125 D HN 0.480 nan 8.370 nan 0.000 0.533 126 T N -0.333 114.242 114.554 0.035 0.000 3.100 126 T HA 0.046 4.396 4.350 -0.000 0.000 0.253 126 T C 0.889 175.600 174.700 0.018 0.000 1.118 126 T CA -0.136 61.976 62.100 0.019 0.000 1.058 126 T CB -0.304 68.563 68.868 -0.001 0.000 0.953 126 T HN 0.292 nan 8.240 nan 0.000 0.515 127 S N 1.698 117.422 115.700 0.040 0.000 2.537 127 S HA 0.373 4.843 4.470 -0.000 0.000 0.286 127 S C 0.266 174.899 174.600 0.054 0.000 1.299 127 S CA -0.886 57.346 58.200 0.052 0.000 1.067 127 S CB 0.453 63.710 63.200 0.094 0.000 0.864 127 S HN 0.223 nan 8.310 nan 0.000 0.494 128 V N 3.498 123.438 119.914 0.043 0.000 2.924 128 V HA 0.182 4.302 4.120 -0.000 0.000 0.305 128 V C 0.863 176.990 176.094 0.055 0.000 1.073 128 V CA -0.248 62.078 62.300 0.044 0.000 1.098 128 V CB 1.200 33.044 31.823 0.035 0.000 1.000 128 V HN 1.028 nan 8.190 nan 0.000 0.484 129 T N 6.366 120.957 114.554 0.061 0.000 2.811 129 T HA 0.253 4.603 4.350 -0.000 0.000 0.309 129 T C -1.454 173.294 174.700 0.080 0.000 1.005 129 T CA -0.658 61.491 62.100 0.081 0.000 0.955 129 T CB 1.208 70.145 68.868 0.114 0.000 0.970 129 T HN 0.615 nan 8.240 nan 0.000 0.496 130 P HA 0.034 nan 4.420 nan 0.000 0.214 130 P C 0.881 178.229 177.300 0.079 0.000 1.163 130 P CA 0.906 64.049 63.100 0.071 0.000 0.889 130 P CB 0.200 31.942 31.700 0.070 0.000 0.790 131 G N -2.805 106.062 108.800 0.111 0.000 2.782 131 G HA2 0.525 4.484 3.960 -0.000 0.000 0.304 131 G HA3 0.525 4.484 3.960 -0.000 0.000 0.304 131 G C -0.640 174.347 174.900 0.145 0.000 1.315 131 G CA -0.229 44.937 45.100 0.109 0.000 0.791 131 G HN 0.237 nan 8.290 nan 0.000 0.519 132 G N -1.139 107.726 108.800 0.108 0.000 2.554 132 G HA2 0.544 4.504 3.960 -0.000 0.000 0.238 132 G HA3 0.544 4.504 3.960 -0.000 0.000 0.238 132 G C -0.185 174.857 174.900 0.237 0.000 1.259 132 G CA 0.773 45.914 45.100 0.068 0.000 0.843 132 G HN 1.423 nan 8.290 nan 0.000 0.582 133 H N -1.858 117.304 119.070 0.153 0.000 2.981 133 H HA 0.703 5.259 4.556 -0.000 0.000 0.327 133 H C -0.114 175.302 175.328 0.146 0.000 1.342 133 H CA -0.520 55.666 56.048 0.230 0.000 1.123 133 H CB 0.686 30.456 29.762 0.014 0.000 1.851 133 H HN 0.753 nan 8.280 nan 0.000 0.531 134 A N 1.291 124.317 122.820 0.343 0.000 2.366 134 A HA 0.325 4.645 4.320 -0.000 0.000 0.249 134 A C 0.193 177.848 177.584 0.119 0.000 1.084 134 A CA -0.690 51.443 52.037 0.160 0.000 0.794 134 A CB -0.005 19.090 19.000 0.157 0.000 1.034 134 A HN 0.837 nan 8.150 nan 0.000 0.491 135 L N 1.588 122.815 121.223 0.006 0.000 2.628 135 L HA 0.372 4.712 4.340 -0.000 0.000 0.274 135 L C 0.803 177.649 176.870 -0.041 0.000 1.209 135 L CA 1.446 56.255 54.840 -0.051 0.000 0.930 135 L CB -0.626 41.399 42.059 -0.057 0.000 1.183 135 L HN 1.347 nan 8.230 nan 0.000 0.492 136 G N 4.288 112.988 108.800 -0.166 0.000 2.353 136 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.615 136 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.615 136 G C -0.297 174.369 174.900 -0.390 0.000 1.280 136 G CA -0.172 44.755 45.100 -0.288 0.000 1.000 136 G HN 0.646 nan 8.290 nan 0.000 0.516 137 W N -0.233 120.990 121.300 -0.128 0.000 2.704 137 W HA 0.105 4.765 4.660 -0.000 0.000 0.266 137 W C 2.528 178.792 176.519 -0.426 0.000 1.266 137 W CA 0.740 57.734 57.345 -0.584 0.000 1.377 137 W CB -0.393 28.385 29.460 -1.136 0.000 1.082 137 W HN 0.378 nan 8.180 nan 0.000 0.608 138 M N 0.452 120.165 119.600 0.189 0.000 2.192 138 M HA -0.155 4.325 4.480 -0.000 0.000 0.259 138 M C 1.605 177.961 176.300 0.092 0.000 1.071 138 M CA 2.153 57.579 55.300 0.210 0.000 1.082 138 M CB -2.047 30.664 32.600 0.184 0.000 1.373 138 M HN -0.005 nan 8.290 nan 0.000 0.408 139 T N -3.908 110.585 114.554 -0.101 0.000 3.132 139 T HA 0.194 4.544 4.350 -0.000 0.000 0.274 139 T C 0.432 174.921 174.700 -0.351 0.000 1.011 139 T CA -0.475 61.477 62.100 -0.245 0.000 0.899 139 T CB 0.287 68.883 68.868 -0.454 0.000 1.089 139 T HN 0.220 nan 8.240 nan 0.000 0.543 140 K N 1.778 121.874 120.400 -0.506 0.000 2.402 140 K HA 0.383 4.703 4.320 -0.000 0.000 0.285 140 K C 1.258 177.738 176.600 -0.200 0.000 1.054 140 K CA 0.853 56.762 56.287 -0.630 0.000 1.001 140 K CB -0.497 31.642 32.500 -0.601 0.000 0.946 140 K HN 0.435 nan 8.250 nan 0.000 0.473 141 G N 4.573 113.320 108.800 -0.088 0.000 2.198 141 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 141 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 141 G C 0.479 175.438 174.900 0.098 0.000 1.025 141 G CA 0.370 45.489 45.100 0.030 0.000 0.769 141 G HN 0.810 nan 8.290 nan 0.000 0.507 142 I N -0.455 120.128 120.570 0.021 0.000 2.916 142 I HA 0.071 4.241 4.170 -0.000 0.000 0.267 142 I C 2.009 178.056 176.117 -0.117 0.000 1.263 142 I CA 0.661 61.903 61.300 -0.097 0.000 1.471 142 I CB 0.032 37.818 38.000 -0.357 0.000 1.089 142 I HN 0.347 nan 8.210 nan 0.000 0.468 143 L N -0.214 120.998 121.223 -0.018 0.000 2.627 143 L HA 0.124 4.464 4.340 -0.000 0.000 0.232 143 L C 0.454 177.327 176.870 0.006 0.000 1.150 143 L CA 0.090 54.942 54.840 0.021 0.000 0.917 143 L CB -0.350 41.756 42.059 0.079 0.000 1.104 143 L HN 0.146 nan 8.230 nan 0.000 0.445 144 S N -0.438 115.255 115.700 -0.010 0.000 2.584 144 S HA 0.169 4.639 4.470 -0.000 0.000 0.280 144 S C 0.664 175.244 174.600 -0.032 0.000 1.162 144 S CA -0.870 57.315 58.200 -0.026 0.000 0.951 144 S CB 1.174 64.377 63.200 0.004 0.000 1.108 144 S HN 0.367 nan 8.310 nan 0.000 0.464 145 K N 2.558 122.856 120.400 -0.169 0.000 2.211 145 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 145 K C 0.535 177.133 176.600 -0.003 0.000 1.047 145 K CA 1.673 57.799 56.287 -0.269 0.000 0.935 145 K CB -0.218 31.521 32.500 -1.269 0.000 0.728 145 K HN 0.499 nan 8.250 nan 0.000 0.452 146 D N 1.151 121.568 120.400 0.028 0.000 2.234 146 D HA -0.078 4.562 4.640 -0.000 0.000 0.205 146 D C 1.719 178.126 176.300 0.178 0.000 0.962 146 D CA 1.823 55.924 54.000 0.167 0.000 0.855 146 D CB 0.223 41.090 40.800 0.111 0.000 0.951 146 D HN 0.573 nan 8.370 nan 0.000 0.500 147 T N -2.756 111.877 114.554 0.131 0.000 3.022 147 T HA -0.023 4.327 4.350 -0.000 0.000 0.250 147 T C 0.786 175.552 174.700 0.109 0.000 1.060 147 T CA -0.527 61.646 62.100 0.121 0.000 1.013 147 T CB -0.324 68.595 68.868 0.086 0.000 0.982 147 T HN -0.105 nan 8.240 nan 0.000 0.508 148 Y N 2.437 122.700 120.300 -0.063 0.000 2.712 148 Y HA 0.134 4.684 4.550 -0.000 0.000 0.333 148 Y C 1.404 177.173 175.900 -0.219 0.000 1.225 148 Y CA -1.764 56.213 58.100 -0.206 0.000 1.499 148 Y CB 0.130 38.324 38.460 -0.442 0.000 1.288 148 Y HN 0.217 nan 8.280 nan 0.000 0.575 149 Y N 5.060 124.775 120.300 -0.976 0.000 2.069 149 Y HA -0.381 4.169 4.550 -0.000 0.000 0.278 149 Y C 1.382 176.776 175.900 -0.843 0.000 1.175 149 Y CA 2.358 59.952 58.100 -0.843 0.000 1.134 149 Y CB -0.736 37.191 38.460 -0.889 0.000 0.965 149 Y HN 0.741 nan 8.280 nan 0.000 0.498 150 Y N 0.315 119.946 120.300 -1.114 0.000 2.632 150 Y HA -0.039 4.511 4.550 -0.000 0.000 0.301 150 Y C 2.558 178.145 175.900 -0.523 0.000 1.172 150 Y CA 1.013 58.639 58.100 -0.789 0.000 1.328 150 Y CB -0.479 37.608 38.460 -0.622 0.000 1.016 150 Y HN 0.153 nan 8.280 nan 0.000 0.529 151 R N -0.082 120.250 120.500 -0.279 0.000 2.057 151 R HA -0.097 4.242 4.340 -0.000 0.000 0.229 151 R C 2.516 178.748 176.300 -0.114 0.000 1.136 151 R CA 1.379 57.548 56.100 0.116 0.000 0.952 151 R CB -0.724 29.631 30.300 0.091 0.000 0.848 151 R HN 0.414 nan 8.270 nan 0.000 0.430 152 G N 0.266 108.948 108.800 -0.197 0.000 2.421 152 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 152 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 152 G C 1.450 176.333 174.900 -0.029 0.000 1.171 152 G CA 0.940 46.002 45.100 -0.064 0.000 0.775 152 G HN 0.222 nan 8.290 nan 0.000 0.543 153 V N 0.144 119.967 119.914 -0.152 0.000 2.252 153 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 153 V C 2.491 178.703 176.094 0.197 0.000 1.056 153 V CA 1.756 64.028 62.300 -0.048 0.000 1.022 153 V CB -0.779 30.937 31.823 -0.179 0.000 0.641 153 V HN 0.375 nan 8.190 nan 0.000 0.445 154 Y N -0.009 120.328 120.300 0.062 0.000 2.128 154 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 154 Y C 2.334 178.249 175.900 0.024 0.000 1.154 154 Y CA 1.056 59.189 58.100 0.056 0.000 1.149 154 Y CB -0.908 37.677 38.460 0.209 0.000 0.976 154 Y HN 0.162 nan 8.280 nan 0.000 0.505 155 L N -0.487 120.870 121.223 0.223 0.000 2.083 155 L HA -0.219 4.120 4.340 -0.000 0.000 0.209 155 L C 1.949 178.906 176.870 0.145 0.000 1.083 155 L CA 1.315 56.229 54.840 0.123 0.000 0.752 155 L CB -0.521 41.541 42.059 0.005 0.000 0.899 155 L HN 0.149 nan 8.230 nan 0.000 0.433 156 D N 0.355 120.860 120.400 0.175 0.000 2.144 156 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 156 D C 2.236 178.713 176.300 0.295 0.000 0.984 156 D CA 1.440 55.597 54.000 0.262 0.000 0.834 156 D CB -0.000 40.928 40.800 0.214 0.000 0.955 156 D HN 0.328 nan 8.370 nan 0.000 0.465 157 A N 0.785 123.725 122.820 0.199 0.000 1.902 157 A HA -0.125 4.194 4.320 -0.000 0.000 0.217 157 A C 2.558 180.245 177.584 0.172 0.000 1.181 157 A CA 1.138 53.315 52.037 0.232 0.000 0.623 157 A CB -0.741 18.167 19.000 -0.154 0.000 0.818 157 A HN 0.138 nan 8.150 nan 0.000 0.443 158 V N 0.159 120.113 119.914 0.067 0.000 2.295 158 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 158 V C 2.683 178.763 176.094 -0.024 0.000 1.049 158 V CA 2.341 64.648 62.300 0.012 0.000 1.024 158 V CB -0.799 31.020 31.823 -0.007 0.000 0.648 158 V HN 0.637 nan 8.190 nan 0.000 0.447 159 R N 1.155 121.651 120.500 -0.007 0.000 2.120 159 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 159 R C 2.062 178.120 176.300 -0.403 0.000 1.123 159 R CA 1.784 57.802 56.100 -0.137 0.000 0.975 159 R CB -0.962 29.338 30.300 0.001 0.000 0.866 159 R HN 0.459 nan 8.270 nan 0.000 0.446 160 A N 0.267 122.959 122.820 -0.213 0.000 1.933 160 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 160 A C 2.224 179.644 177.584 -0.272 0.000 1.175 160 A CA 1.418 53.309 52.037 -0.244 0.000 0.628 160 A CB -0.497 18.692 19.000 0.316 0.000 0.814 160 A HN 0.358 nan 8.150 nan 0.000 0.444 161 L N -0.697 120.441 121.223 -0.143 0.000 2.056 161 L HA -0.172 4.167 4.340 -0.000 0.000 0.207 161 L C 2.555 179.276 176.870 -0.249 0.000 1.078 161 L CA 1.505 56.251 54.840 -0.156 0.000 0.749 161 L CB -0.571 41.447 42.059 -0.069 0.000 0.901 161 L HN 0.464 nan 8.230 nan 0.000 0.433 162 E N -0.456 119.594 120.200 -0.250 0.000 2.110 162 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 162 E C 2.244 178.627 176.600 -0.362 0.000 0.988 162 E CA 1.162 57.409 56.400 -0.254 0.000 0.804 162 E CB -0.086 29.493 29.700 -0.202 0.000 0.745 162 E HN 0.282 nan 8.360 nan 0.000 0.458 163 V N 1.488 121.093 119.914 -0.515 0.000 2.323 163 V HA -0.206 3.914 4.120 -0.000 0.000 0.244 163 V C 2.215 177.696 176.094 -1.021 0.000 1.041 163 V CA 1.074 62.975 62.300 -0.665 0.000 1.025 163 V CB -0.252 31.088 31.823 -0.804 0.000 0.656 163 V HN 0.262 nan 8.190 nan 0.000 0.451 164 I N 0.401 120.387 120.570 -0.973 0.000 2.226 164 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 164 I C 2.594 178.283 176.117 -0.713 0.000 1.100 164 I CA 1.917 62.573 61.300 -1.074 0.000 1.374 164 I CB -1.262 36.417 38.000 -0.535 0.000 1.057 164 I HN 0.515 nan 8.210 nan 0.000 0.413 165 Q N 1.060 120.595 119.800 -0.441 0.000 2.226 165 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 165 Q C 1.883 177.747 176.000 -0.226 0.000 0.975 165 Q CA 2.052 57.694 55.803 -0.268 0.000 0.866 165 Q CB -0.036 28.577 28.738 -0.209 0.000 0.915 165 Q HN 0.545 nan 8.270 nan 0.000 0.440 166 S N -0.654 114.876 115.700 -0.283 0.000 2.631 166 S HA 0.144 4.614 4.470 -0.000 0.000 0.217 166 S C -0.077 174.568 174.600 0.074 0.000 0.958 166 S CA -0.706 57.422 58.200 -0.119 0.000 0.920 166 S CB -0.014 63.120 63.200 -0.111 0.000 0.776 166 S HN 0.175 nan 8.310 nan 0.000 0.517 167 F N 3.367 123.249 119.950 -0.114 0.000 2.412 167 F HA 0.397 4.923 4.527 -0.000 0.000 0.348 167 F C -1.047 174.725 175.800 -0.046 0.000 1.102 167 F CA -3.086 54.863 58.000 -0.086 0.000 1.196 167 F CB 0.577 39.529 39.000 -0.080 0.000 1.144 167 F HN 0.019 nan 8.300 nan 0.000 0.541 168 P HA -0.181 nan 4.420 nan 0.000 0.217 168 P C 0.948 178.285 177.300 0.062 0.000 1.150 168 P CA 1.531 64.669 63.100 0.064 0.000 0.832 168 P CB 0.063 31.776 31.700 0.022 0.000 0.787 169 E N 0.389 120.650 120.200 0.102 0.000 2.478 169 E HA 0.001 4.351 4.350 -0.000 0.000 0.198 169 E C 0.332 177.014 176.600 0.137 0.000 1.046 169 E CA 0.275 56.734 56.400 0.097 0.000 0.870 169 E CB -0.679 29.133 29.700 0.187 0.000 0.818 169 E HN 0.095 nan 8.360 nan 0.000 0.527 170 V N 2.540 122.558 119.914 0.172 0.000 2.427 170 V HA 0.093 4.213 4.120 -0.000 0.000 0.286 170 V C -0.218 175.902 176.094 0.044 0.000 1.034 170 V CA -0.821 61.569 62.300 0.149 0.000 0.893 170 V CB 1.564 33.483 31.823 0.160 0.000 0.982 170 V HN 0.042 nan 8.190 nan 0.000 0.452 171 D N 4.364 124.785 120.400 0.036 0.000 2.422 171 D HA 0.060 4.700 4.640 -0.000 0.000 0.227 171 D C 1.465 177.722 176.300 -0.072 0.000 1.190 171 D CA -0.346 53.647 54.000 -0.012 0.000 0.905 171 D CB 1.011 41.832 40.800 0.035 0.000 1.034 171 D HN 0.724 nan 8.370 nan 0.000 0.507 172 E N 3.476 123.555 120.200 -0.201 0.000 2.339 172 E HA -0.256 4.094 4.350 -0.000 0.000 0.201 172 E C 0.228 176.647 176.600 -0.301 0.000 1.015 172 E CA 1.187 57.418 56.400 -0.282 0.000 0.841 172 E CB -0.341 29.136 29.700 -0.373 0.000 0.754 172 E HN 0.613 nan 8.360 nan 0.000 0.508 173 H N 0.591 119.664 119.070 0.006 0.000 2.539 173 H HA 0.314 4.870 4.556 -0.000 0.000 0.269 173 H C 0.281 175.620 175.328 0.018 0.000 0.980 173 H CA 0.120 56.172 56.048 0.006 0.000 1.152 173 H CB 0.395 30.160 29.762 0.005 0.000 1.407 173 H HN 0.127 nan 8.280 nan 0.000 0.564 174 R N 0.798 121.354 120.500 0.094 0.000 2.638 174 R HA 0.364 4.704 4.340 -0.000 0.000 0.261 174 R C -0.797 175.554 176.300 0.085 0.000 1.515 174 R CA -0.094 56.065 56.100 0.098 0.000 1.623 174 R CB 0.898 31.269 30.300 0.117 0.000 1.347 174 R HN 0.021 nan 8.270 nan 0.000 0.705 175 I N 0.381 120.977 120.570 0.044 0.000 2.404 175 I HA 0.513 4.683 4.170 -0.000 0.000 0.293 175 I C 0.548 176.664 176.117 -0.000 0.000 0.992 175 I CA -0.811 60.502 61.300 0.020 0.000 1.149 175 I CB 2.136 40.127 38.000 -0.016 0.000 1.315 175 I HN 0.276 nan 8.210 nan 0.000 0.446 176 G N 4.515 113.295 108.800 -0.033 0.000 2.537 176 G HA2 0.715 4.675 3.960 -0.000 0.000 0.308 176 G HA3 0.715 4.675 3.960 -0.000 0.000 0.308 176 G C -1.060 173.780 174.900 -0.100 0.000 1.237 176 G CA -0.565 44.498 45.100 -0.062 0.000 0.968 176 G HN 0.483 nan 8.290 nan 0.000 0.481 177 V N -0.800 119.077 119.914 -0.062 0.000 2.531 177 V HA 0.830 4.950 4.120 -0.000 0.000 0.301 177 V C -0.148 175.916 176.094 -0.049 0.000 1.034 177 V CA -0.953 61.325 62.300 -0.036 0.000 0.865 177 V CB 0.721 32.622 31.823 0.130 0.000 0.995 177 V HN 0.952 nan 8.190 nan 0.000 0.424 178 I N 1.390 121.884 120.570 -0.125 0.000 2.934 178 I HA 1.129 5.299 4.170 -0.000 0.000 0.306 178 I C 0.046 176.160 176.117 -0.004 0.000 1.110 178 I CA -0.801 60.433 61.300 -0.109 0.000 1.019 178 I CB 2.444 40.271 38.000 -0.288 0.000 1.227 178 I HN 1.085 nan 8.210 nan 0.000 0.434 179 G N 1.354 110.176 108.800 0.037 0.000 2.355 179 G HA2 0.536 4.496 3.960 -0.000 0.000 0.296 179 G HA3 0.536 4.496 3.960 -0.000 0.000 0.296 179 G C -1.543 173.377 174.900 0.034 0.000 1.507 179 G CA -0.265 44.891 45.100 0.093 0.000 0.823 179 G HN 1.044 nan 8.290 nan 0.000 0.569 180 G N -0.743 108.087 108.800 0.049 0.000 2.495 180 G HA2 0.883 4.843 3.960 -0.000 0.000 0.318 180 G HA3 0.883 4.843 3.960 -0.000 0.000 0.318 180 G C 0.685 175.647 174.900 0.103 0.000 1.257 180 G CA 1.379 46.436 45.100 -0.072 0.000 0.962 180 G HN 2.395 nan 8.290 nan 0.000 0.483 181 A N 1.224 124.140 122.820 0.159 0.000 5.150 181 A HA -0.370 3.950 4.320 -0.000 0.000 0.324 181 A C 2.063 179.810 177.584 0.272 0.000 1.862 181 A CA 2.252 54.517 52.037 0.379 0.000 0.710 181 A CB -1.678 17.619 19.000 0.495 0.000 1.367 181 A HN 1.226 nan 8.150 nan 0.000 0.380 182 Q N -0.100 119.852 119.800 0.253 0.000 2.096 182 Q HA -0.062 4.277 4.340 -0.000 0.000 0.204 182 Q C 2.062 178.154 176.000 0.153 0.000 0.982 182 Q CA 2.737 58.707 55.803 0.278 0.000 0.850 182 Q CB -0.748 28.192 28.738 0.336 0.000 0.901 182 Q HN 1.205 nan 8.270 nan 0.000 0.422 183 G N -0.293 108.598 108.800 0.152 0.000 2.432 183 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 183 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 183 G C 1.293 176.252 174.900 0.099 0.000 1.135 183 G CA 0.644 45.835 45.100 0.151 0.000 0.767 183 G HN 0.528 nan 8.290 nan 0.000 0.550 184 G N 0.979 109.817 108.800 0.064 0.000 2.408 184 G HA2 0.096 4.056 3.960 -0.000 0.000 0.217 184 G HA3 0.096 4.056 3.960 -0.000 0.000 0.217 184 G C 2.014 176.898 174.900 -0.027 0.000 1.150 184 G CA 1.391 46.498 45.100 0.011 0.000 0.776 184 G HN 0.591 nan 8.290 nan 0.000 0.542 185 A N 0.592 123.402 122.820 -0.016 0.000 1.930 185 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 185 A C 2.396 179.819 177.584 -0.268 0.000 1.175 185 A CA 1.071 53.058 52.037 -0.083 0.000 0.627 185 A CB -0.334 18.657 19.000 -0.014 0.000 0.815 185 A HN 0.344 nan 8.150 nan 0.000 0.443 186 L N -0.966 120.048 121.223 -0.349 0.000 2.093 186 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 186 L C 3.092 179.547 176.870 -0.691 0.000 1.085 186 L CA 0.924 55.329 54.840 -0.724 0.000 0.755 186 L CB -0.718 40.702 42.059 -1.066 0.000 0.904 186 L HN 0.454 nan 8.230 nan 0.000 0.435 187 A N 0.771 123.406 122.820 -0.307 0.000 1.865 187 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 187 A C 2.200 179.725 177.584 -0.098 0.000 1.191 187 A CA 1.616 53.642 52.037 -0.018 0.000 0.623 187 A CB -0.637 18.419 19.000 0.092 0.000 0.826 187 A HN 0.327 nan 8.150 nan 0.000 0.444 188 I N -0.417 120.075 120.570 -0.130 0.000 2.252 188 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 188 I C 2.964 178.973 176.117 -0.180 0.000 1.102 188 I CA 0.961 62.191 61.300 -0.116 0.000 1.385 188 I CB -0.336 37.611 38.000 -0.089 0.000 1.064 188 I HN 0.374 nan 8.210 nan 0.000 0.414 189 A N 0.790 123.410 122.820 -0.332 0.000 1.902 189 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 189 A C 2.544 179.906 177.584 -0.369 0.000 1.181 189 A CA 1.837 53.592 52.037 -0.471 0.000 0.623 189 A CB -0.788 17.575 19.000 -1.062 0.000 0.818 189 A HN 0.426 nan 8.150 nan 0.000 0.443 190 A N -0.191 122.429 122.820 -0.334 0.000 1.902 190 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 190 A C 2.466 179.992 177.584 -0.098 0.000 1.181 190 A CA 1.995 53.920 52.037 -0.186 0.000 0.623 190 A CB -0.938 18.008 19.000 -0.090 0.000 0.818 190 A HN 1.068 nan 8.150 nan 0.000 0.443 191 A N -0.455 122.320 122.820 -0.075 0.000 2.015 191 A HA 0.250 4.570 4.320 -0.000 0.000 0.219 191 A C 2.352 179.928 177.584 -0.014 0.000 1.163 191 A CA 1.777 53.795 52.037 -0.031 0.000 0.646 191 A CB -0.673 18.318 19.000 -0.015 0.000 0.806 191 A HN 0.973 nan 8.150 nan 0.000 0.448 192 A N -0.750 122.061 122.820 -0.015 0.000 2.021 192 A HA 0.257 4.577 4.320 -0.000 0.000 0.216 192 A C 1.859 179.502 177.584 0.098 0.000 1.163 192 A CA 0.973 53.069 52.037 0.098 0.000 0.676 192 A CB -0.268 18.796 19.000 0.106 0.000 0.818 192 A HN 0.432 nan 8.150 nan 0.000 0.453 193 L N -1.063 120.136 121.223 -0.040 0.000 2.585 193 L HA 0.200 4.539 4.340 -0.000 0.000 0.226 193 L C 0.800 177.618 176.870 -0.087 0.000 1.113 193 L CA 0.227 55.014 54.840 -0.088 0.000 0.876 193 L CB 0.360 42.310 42.059 -0.182 0.000 1.072 193 L HN 0.316 nan 8.230 nan 0.000 0.468 194 S N -0.528 115.131 115.700 -0.068 0.000 2.549 194 S HA 0.261 4.731 4.470 -0.000 0.000 0.280 194 S C -0.220 174.350 174.600 -0.049 0.000 1.109 194 S CA -0.690 57.472 58.200 -0.062 0.000 0.905 194 S CB 1.528 64.696 63.200 -0.054 0.000 1.081 194 S HN 0.277 nan 8.310 nan 0.000 0.477 195 D N 3.408 123.777 120.400 -0.051 0.000 2.349 195 D HA 0.098 4.738 4.640 -0.000 0.000 0.214 195 D C 1.562 177.846 176.300 -0.027 0.000 1.063 195 D CA 0.081 54.059 54.000 -0.037 0.000 0.847 195 D CB -0.211 40.564 40.800 -0.042 0.000 0.933 195 D HN 0.542 nan 8.370 nan 0.000 0.513 196 I N 1.139 121.687 120.570 -0.037 0.000 2.113 196 I HA -0.067 4.103 4.170 -0.000 0.000 0.238 196 I C -1.070 175.033 176.117 -0.024 0.000 1.070 196 I CA 0.469 61.745 61.300 -0.039 0.000 1.332 196 I CB -1.627 36.335 38.000 -0.063 0.000 1.044 196 I HN 0.004 nan 8.210 nan 0.000 0.402 197 P HA -0.092 nan 4.420 nan 0.000 0.266 197 P C 0.046 177.345 177.300 -0.001 0.000 1.195 197 P CA 0.657 63.753 63.100 -0.007 0.000 0.768 197 P CB 0.955 32.656 31.700 0.002 0.000 0.838 198 K N 1.924 122.325 120.400 0.003 0.000 2.244 198 K HA 0.079 4.398 4.320 -0.000 0.000 0.200 198 K C 0.597 177.181 176.600 -0.027 0.000 1.052 198 K CA 0.664 56.950 56.287 -0.001 0.000 0.980 198 K CB 0.321 32.830 32.500 0.015 0.000 0.838 198 K HN 0.463 nan 8.250 nan 0.000 0.481 199 V N -1.390 118.516 119.914 -0.013 0.000 3.102 199 V HA 0.651 4.771 4.120 -0.000 0.000 0.312 199 V C -0.846 175.302 176.094 0.090 0.000 1.135 199 V CA -1.013 61.301 62.300 0.023 0.000 1.022 199 V CB 2.033 33.838 31.823 -0.031 0.000 1.056 199 V HN -0.219 nan 8.190 nan 0.000 0.436 200 V N 1.581 121.584 119.914 0.150 0.000 2.709 200 V HA 0.694 4.814 4.120 -0.000 0.000 0.308 200 V C -0.720 175.380 176.094 0.011 0.000 1.062 200 V CA -0.470 61.871 62.300 0.068 0.000 0.901 200 V CB 2.010 33.849 31.823 0.027 0.000 1.003 200 V HN 0.840 nan 8.190 nan 0.000 0.425 201 V N 3.248 123.146 119.914 -0.025 0.000 2.483 201 V HA 0.861 4.980 4.120 -0.000 0.000 0.297 201 V C -0.030 176.048 176.094 -0.028 0.000 1.027 201 V CA -0.433 61.817 62.300 -0.084 0.000 0.855 201 V CB 1.721 33.489 31.823 -0.093 0.000 0.995 201 V HN 1.030 nan 8.190 nan 0.000 0.424 202 A N 3.273 126.078 122.820 -0.024 0.000 2.375 202 A HA 0.743 5.063 4.320 -0.000 0.000 0.291 202 A C -0.967 176.524 177.584 -0.154 0.000 1.160 202 A CA -0.669 51.334 52.037 -0.056 0.000 0.747 202 A CB 0.713 19.683 19.000 -0.051 0.000 1.170 202 A HN 0.776 nan 8.150 nan 0.000 0.458 203 D N 2.430 122.666 120.400 -0.273 0.000 2.348 203 D HA 0.379 5.019 4.640 -0.000 0.000 0.253 203 D C -0.055 175.717 176.300 -0.879 0.000 1.161 203 D CA 0.452 54.001 54.000 -0.752 0.000 0.876 203 D CB -0.026 40.181 40.800 -0.988 0.000 1.160 203 D HN 0.574 nan 8.370 nan 0.000 0.459 204 Y N -0.100 120.122 120.300 -0.130 0.000 3.015 204 Y HA -0.205 4.345 4.550 -0.000 0.000 0.216 204 Y C -2.124 173.823 175.900 0.079 0.000 1.134 204 Y CA -1.309 56.776 58.100 -0.025 0.000 0.783 204 Y CB -2.173 36.300 38.460 0.020 0.000 1.133 204 Y HN 0.287 nan 8.280 nan 0.000 0.422 205 P HA -0.070 nan 4.420 nan 0.000 0.264 205 P C 0.120 177.572 177.300 0.254 0.000 1.183 205 P CA 0.406 63.594 63.100 0.147 0.000 0.763 205 P CB 0.926 32.657 31.700 0.052 0.000 0.807 206 Y N 4.730 125.082 120.300 0.085 0.000 2.378 206 Y HA 0.244 4.793 4.550 -0.000 0.000 0.351 206 Y C 1.298 177.187 175.900 -0.018 0.000 1.351 206 Y CA -0.827 57.284 58.100 0.019 0.000 1.616 206 Y CB 0.012 38.441 38.460 -0.052 0.000 1.622 206 Y HN 0.276 nan 8.280 nan 0.000 0.568 207 L N 1.673 122.458 121.223 -0.730 0.000 3.742 207 L HA -0.253 4.087 4.340 -0.000 0.000 0.431 207 L C -0.342 176.166 176.870 -0.603 0.000 1.220 207 L CA 0.977 55.437 54.840 -0.633 0.000 0.863 207 L CB -2.076 39.860 42.059 -0.204 0.000 1.751 207 L HN 0.434 nan 8.230 nan 0.000 0.922 208 S N 0.455 115.848 115.700 -0.512 0.000 2.557 208 S HA 0.605 5.075 4.470 -0.000 0.000 0.291 208 S C 0.427 174.815 174.600 -0.353 0.000 1.116 208 S CA -0.145 57.853 58.200 -0.337 0.000 0.992 208 S CB 1.540 64.691 63.200 -0.081 0.000 1.028 208 S HN 0.509 nan 8.310 nan 0.000 0.484 209 N N 3.191 121.736 118.700 -0.259 0.000 2.727 209 N HA -0.167 4.572 4.740 -0.000 0.000 0.251 209 N C 0.073 175.501 175.510 -0.137 0.000 1.040 209 N CA 0.773 53.751 53.050 -0.119 0.000 0.712 209 N CB -1.867 36.617 38.487 -0.005 0.000 0.912 209 N HN 0.594 nan 8.380 nan 0.000 0.545 210 F N 0.536 120.502 119.950 0.027 0.000 2.087 210 F HA -0.230 4.296 4.527 -0.000 0.000 0.299 210 F C 2.148 178.015 175.800 0.111 0.000 1.100 210 F CA 2.142 60.190 58.000 0.079 0.000 1.226 210 F CB -0.325 38.829 39.000 0.258 0.000 0.983 210 F HN 0.417 nan 8.300 nan 0.000 0.479 211 E N -0.681 119.631 120.200 0.185 0.000 2.267 211 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 211 E C 2.229 178.790 176.600 -0.066 0.000 0.998 211 E CA 0.967 57.273 56.400 -0.158 0.000 0.830 211 E CB -0.193 29.270 29.700 -0.395 0.000 0.751 211 E HN 0.391 nan 8.360 nan 0.000 0.491 212 R N 0.295 120.781 120.500 -0.024 0.000 2.128 212 R HA 0.092 4.432 4.340 -0.000 0.000 0.211 212 R C 2.240 178.497 176.300 -0.071 0.000 1.067 212 R CA 0.823 56.906 56.100 -0.028 0.000 1.010 212 R CB -0.002 30.311 30.300 0.023 0.000 0.922 212 R HN 0.107 nan 8.270 nan 0.000 0.457 213 A N 1.151 123.870 122.820 -0.168 0.000 1.892 213 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 213 A C 2.155 179.623 177.584 -0.194 0.000 1.188 213 A CA 2.017 53.813 52.037 -0.401 0.000 0.631 213 A CB -0.963 17.373 19.000 -1.107 0.000 0.822 213 A HN 0.328 nan 8.150 nan 0.000 0.447 214 V N -2.487 117.428 119.914 0.000 0.000 2.720 214 V HA -0.140 3.979 4.120 -0.000 0.000 0.256 214 V C 1.188 177.347 176.094 0.109 0.000 1.082 214 V CA 2.406 64.789 62.300 0.137 0.000 1.101 214 V CB -0.665 31.354 31.823 0.328 0.000 0.693 214 V HN 0.412 nan 8.190 nan 0.000 0.479 215 D N -0.333 120.103 120.400 0.059 0.000 2.360 215 D HA 0.196 4.836 4.640 -0.000 0.000 0.210 215 D C 1.785 178.092 176.300 0.013 0.000 1.047 215 D CA 0.791 54.816 54.000 0.041 0.000 0.854 215 D CB 1.276 42.088 40.800 0.019 0.000 0.936 215 D HN 0.515 nan 8.370 nan 0.000 0.514 216 V N 0.238 120.149 119.914 -0.005 0.000 3.359 216 V HA 0.270 4.390 4.120 -0.000 0.000 0.245 216 V C 0.990 177.095 176.094 0.018 0.000 1.247 216 V CA 0.083 62.377 62.300 -0.011 0.000 1.145 216 V CB 0.306 32.102 31.823 -0.043 0.000 0.906 216 V HN 0.080 nan 8.190 nan 0.000 0.464 217 A N 0.357 123.198 122.820 0.035 0.000 2.498 217 A HA 0.358 4.678 4.320 -0.000 0.000 0.239 217 A C 0.732 178.367 177.584 0.086 0.000 1.068 217 A CA 0.408 52.504 52.037 0.097 0.000 0.766 217 A CB 0.110 19.232 19.000 0.203 0.000 1.003 217 A HN 0.442 nan 8.150 nan 0.000 0.497 218 L N 0.617 121.886 121.223 0.076 0.000 2.664 218 L HA 0.250 4.589 4.340 -0.000 0.000 0.233 218 L C 0.656 177.562 176.870 0.061 0.000 1.113 218 L CA 0.444 55.320 54.840 0.060 0.000 0.896 218 L CB -0.031 42.053 42.059 0.043 0.000 1.163 218 L HN 0.799 nan 8.230 nan 0.000 0.497 219 E N -1.124 119.118 120.200 0.070 0.000 2.456 219 E HA 0.312 4.662 4.350 -0.000 0.000 0.276 219 E C -0.865 175.775 176.600 0.067 0.000 0.981 219 E CA -0.938 55.496 56.400 0.056 0.000 0.814 219 E CB 1.396 31.113 29.700 0.028 0.000 1.382 219 E HN -0.112 nan 8.360 nan 0.000 0.459 220 Q N 1.397 121.227 119.800 0.049 0.000 2.524 220 Q HA 0.089 4.429 4.340 -0.000 0.000 0.246 220 Q C -1.688 174.283 176.000 -0.048 0.000 1.063 220 Q CA -0.919 54.910 55.803 0.043 0.000 0.945 220 Q CB 0.159 28.936 28.738 0.065 0.000 1.292 220 Q HN 0.370 nan 8.270 nan 0.000 0.518 221 P HA 0.051 nan 4.420 nan 0.000 0.275 221 P C 0.437 177.789 177.300 0.087 0.000 1.310 221 P CA 0.251 63.302 63.100 -0.082 0.000 0.904 221 P CB 0.250 31.696 31.700 -0.425 0.000 1.381 222 Y N 1.118 121.535 120.300 0.195 0.000 2.256 222 Y HA -0.112 4.438 4.550 -0.000 0.000 0.288 222 Y C 2.287 178.263 175.900 0.126 0.000 1.155 222 Y CA 1.140 59.371 58.100 0.219 0.000 1.203 222 Y CB -1.223 37.368 38.460 0.218 0.000 0.980 222 Y HN -0.119 nan 8.280 nan 0.000 0.530 223 L N -0.343 121.032 121.223 0.254 0.000 2.549 223 L HA -0.174 4.166 4.340 -0.000 0.000 0.229 223 L C 1.970 178.900 176.870 0.099 0.000 1.158 223 L CA 0.878 55.812 54.840 0.156 0.000 0.842 223 L CB -0.465 41.668 42.059 0.124 0.000 0.952 223 L HN 0.294 nan 8.230 nan 0.000 0.452 224 E N 0.607 120.866 120.200 0.099 0.000 2.153 224 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 224 E C 2.252 178.846 176.600 -0.009 0.000 0.988 224 E CA 1.093 57.530 56.400 0.061 0.000 0.811 224 E CB -0.027 29.721 29.700 0.079 0.000 0.746 224 E HN 0.555 nan 8.360 nan 0.000 0.466 225 I N 1.451 121.986 120.570 -0.058 0.000 2.226 225 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 225 I C 1.699 177.539 176.117 -0.461 0.000 1.100 225 I CA 1.015 62.121 61.300 -0.323 0.000 1.374 225 I CB -0.381 37.447 38.000 -0.286 0.000 1.057 225 I HN 0.072 nan 8.210 nan 0.000 0.413 226 N N 0.772 119.391 118.700 -0.136 0.000 2.120 226 N HA -0.143 4.596 4.740 -0.000 0.000 0.188 226 N C 1.915 177.432 175.510 0.012 0.000 1.024 226 N CA 1.592 54.644 53.050 0.004 0.000 0.852 226 N CB -0.376 38.173 38.487 0.103 0.000 1.003 226 N HN 0.202 nan 8.380 nan 0.000 0.424 227 S N -0.243 115.463 115.700 0.010 0.000 2.382 227 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 227 S C 1.672 176.287 174.600 0.026 0.000 1.027 227 S CA 0.639 58.858 58.200 0.031 0.000 0.991 227 S CB -0.470 62.755 63.200 0.041 0.000 0.823 227 S HN 0.433 nan 8.310 nan 0.000 0.469 228 Y N 1.839 122.046 120.300 -0.156 0.000 2.145 228 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 228 Y C 1.709 177.593 175.900 -0.027 0.000 1.145 228 Y CA 1.234 59.242 58.100 -0.152 0.000 1.148 228 Y CB -0.518 37.759 38.460 -0.304 0.000 0.981 228 Y HN 0.166 nan 8.280 nan 0.000 0.507 229 F N 0.289 120.234 119.950 -0.009 0.000 2.293 229 F HA -0.077 4.450 4.527 -0.000 0.000 0.300 229 F C 2.362 178.106 175.800 -0.094 0.000 1.086 229 F CA 1.121 59.069 58.000 -0.087 0.000 1.375 229 F CB -0.978 38.040 39.000 0.030 0.000 1.045 229 F HN 0.016 nan 8.300 nan 0.000 0.516 230 R N 0.022 120.588 120.500 0.109 0.000 2.075 230 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 230 R C 2.200 178.493 176.300 -0.010 0.000 1.126 230 R CA 1.127 57.258 56.100 0.052 0.000 0.963 230 R CB -0.259 30.069 30.300 0.045 0.000 0.858 230 R HN 0.201 nan 8.270 nan 0.000 0.435 231 R N 0.018 120.480 120.500 -0.062 0.000 2.193 231 R HA 0.018 4.358 4.340 -0.000 0.000 0.213 231 R C -0.161 176.056 176.300 -0.138 0.000 1.055 231 R CA 0.718 56.761 56.100 -0.095 0.000 0.995 231 R CB 0.069 30.309 30.300 -0.100 0.000 0.893 231 R HN 0.166 nan 8.270 nan 0.000 0.459 232 N N -0.515 118.066 118.700 -0.198 0.000 2.716 232 N HA 0.026 4.766 4.740 -0.000 0.000 0.253 232 N C -0.125 175.329 175.510 -0.095 0.000 1.170 232 N CA -0.208 52.729 53.050 -0.187 0.000 0.807 232 N CB 1.845 40.119 38.487 -0.356 0.000 1.183 232 N HN -0.040 nan 8.380 nan 0.000 0.524 233 S N -0.728 114.940 115.700 -0.054 0.000 2.515 233 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 233 S C 0.701 175.277 174.600 -0.039 0.000 0.987 233 S CA 0.071 58.252 58.200 -0.032 0.000 0.936 233 S CB -0.168 63.020 63.200 -0.021 0.000 0.766 233 S HN 0.502 nan 8.310 nan 0.000 0.528 234 D N 3.473 123.849 120.400 -0.039 0.000 2.472 234 D HA 0.139 4.778 4.640 -0.000 0.000 0.248 234 D C -1.522 174.750 176.300 -0.046 0.000 1.174 234 D CA -1.832 52.149 54.000 -0.032 0.000 0.883 234 D CB 1.001 41.790 40.800 -0.019 0.000 1.149 234 D HN 0.040 nan 8.370 nan 0.000 0.488 235 P HA -0.190 nan 4.420 nan 0.000 0.216 235 P C 1.162 178.428 177.300 -0.056 0.000 1.153 235 P CA 1.305 64.365 63.100 -0.066 0.000 0.858 235 P CB 0.191 31.864 31.700 -0.045 0.000 0.789 236 K N -0.469 119.916 120.400 -0.026 0.000 2.160 236 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 236 K C 1.991 178.594 176.600 0.006 0.000 1.047 236 K CA 1.098 57.381 56.287 -0.006 0.000 0.930 236 K CB -1.379 31.124 32.500 0.005 0.000 0.720 236 K HN 0.143 nan 8.250 nan 0.000 0.450 237 V N 1.367 121.285 119.914 0.008 0.000 2.407 237 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 237 V C 2.448 178.579 176.094 0.061 0.000 1.055 237 V CA 1.760 64.102 62.300 0.070 0.000 1.049 237 V CB -0.394 31.476 31.823 0.078 0.000 0.662 237 V HN 0.404 nan 8.190 nan 0.000 0.455 238 E N -0.031 120.082 120.200 -0.145 0.000 2.047 238 E HA -0.264 4.086 4.350 -0.000 0.000 0.191 238 E C 2.292 178.846 176.600 -0.076 0.000 0.987 238 E CA 1.390 57.518 56.400 -0.453 0.000 0.799 238 E CB -0.053 29.251 29.700 -0.661 0.000 0.752 238 E HN 0.695 nan 8.360 nan 0.000 0.449 239 E N 0.350 120.544 120.200 -0.010 0.000 2.058 239 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 239 E C 1.998 178.650 176.600 0.087 0.000 0.997 239 E CA 1.473 57.910 56.400 0.062 0.000 0.801 239 E CB 0.044 29.757 29.700 0.022 0.000 0.746 239 E HN -0.079 nan 8.360 nan 0.000 0.450 240 K N 0.427 120.864 120.400 0.061 0.000 2.097 240 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 240 K C 1.684 178.311 176.600 0.044 0.000 1.050 240 K CA 1.299 57.621 56.287 0.059 0.000 0.938 240 K CB -0.382 32.153 32.500 0.058 0.000 0.718 240 K HN 0.181 nan 8.250 nan 0.000 0.442 241 A N -0.229 122.621 122.820 0.049 0.000 1.877 241 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 241 A C 2.129 179.618 177.584 -0.157 0.000 1.186 241 A CA 1.448 53.453 52.037 -0.054 0.000 0.620 241 A CB -0.927 18.133 19.000 0.100 0.000 0.822 241 A HN 0.373 nan 8.150 nan 0.000 0.443 242 F N -0.163 119.822 119.950 0.059 0.000 2.365 242 F HA -0.095 4.432 4.527 -0.000 0.000 0.300 242 F C 2.362 178.148 175.800 -0.023 0.000 1.090 242 F CA 1.348 59.357 58.000 0.014 0.000 1.408 242 F CB 0.059 39.085 39.000 0.043 0.000 1.060 242 F HN 0.415 nan 8.300 nan 0.000 0.534 243 E N 0.049 120.334 120.200 0.142 0.000 2.047 243 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 243 E C 2.000 178.669 176.600 0.115 0.000 0.987 243 E CA 1.760 58.215 56.400 0.091 0.000 0.799 243 E CB -0.075 29.681 29.700 0.092 0.000 0.752 243 E HN 0.215 nan 8.360 nan 0.000 0.449 244 T N 1.737 116.328 114.554 0.062 0.000 2.684 244 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 244 T C 1.911 176.652 174.700 0.068 0.000 1.036 244 T CA 1.393 63.519 62.100 0.044 0.000 1.148 244 T CB -0.278 68.479 68.868 -0.186 0.000 0.863 244 T HN 0.159 nan 8.240 nan 0.000 0.436 245 L N 1.673 122.791 121.223 -0.174 0.000 2.079 245 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 245 L C 2.871 179.841 176.870 0.166 0.000 1.081 245 L CA 1.458 56.141 54.840 -0.261 0.000 0.752 245 L CB -0.851 40.794 42.059 -0.689 0.000 0.896 245 L HN 0.399 nan 8.230 nan 0.000 0.433 246 S N -1.079 114.700 115.700 0.132 0.000 2.440 246 S HA -0.219 4.251 4.470 -0.000 0.000 0.238 246 S C 1.718 176.372 174.600 0.090 0.000 1.010 246 S CA 0.957 59.207 58.200 0.084 0.000 0.972 246 S CB -0.695 62.440 63.200 -0.108 0.000 0.774 246 S HN 0.452 nan 8.310 nan 0.000 0.501 247 Y N 0.186 120.518 120.300 0.054 0.000 2.546 247 Y HA 0.307 4.857 4.550 -0.000 0.000 0.287 247 Y C 0.980 176.751 175.900 -0.216 0.000 1.158 247 Y CA 0.162 58.152 58.100 -0.184 0.000 1.307 247 Y CB -0.171 37.668 38.460 -1.035 0.000 1.036 247 Y HN 0.339 nan 8.280 nan 0.000 0.532 248 F N -1.922 118.344 119.950 0.527 0.000 2.746 248 F HA 0.159 4.686 4.527 -0.000 0.000 0.320 248 F C 0.585 176.715 175.800 0.550 0.000 1.097 248 F CA -0.741 57.586 58.000 0.545 0.000 1.195 248 F CB 0.334 39.534 39.000 0.333 0.000 1.056 248 F HN -0.239 nan 8.300 nan 0.000 0.562 249 D N 1.808 122.577 120.400 0.615 0.000 2.425 249 D HA 0.062 4.702 4.640 -0.000 0.000 0.247 249 D C 1.377 177.766 176.300 0.148 0.000 1.147 249 D CA 0.336 54.566 54.000 0.384 0.000 0.879 249 D CB 1.187 42.171 40.800 0.308 0.000 1.179 249 D HN 0.182 nan 8.370 nan 0.000 0.456 250 L N 4.464 125.704 121.223 0.028 0.000 2.191 250 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 250 L C 2.315 179.107 176.870 -0.129 0.000 1.103 250 L CA 0.704 55.523 54.840 -0.035 0.000 0.769 250 L CB -0.424 41.609 42.059 -0.042 0.000 0.908 250 L HN 0.613 nan 8.230 nan 0.000 0.438 251 I N -2.977 117.485 120.570 -0.181 0.000 2.916 251 I HA -0.164 4.006 4.170 -0.000 0.000 0.267 251 I C 1.695 177.460 176.117 -0.585 0.000 1.263 251 I CA 1.249 62.322 61.300 -0.378 0.000 1.471 251 I CB -0.334 37.449 38.000 -0.362 0.000 1.089 251 I HN 0.257 nan 8.210 nan 0.000 0.468 252 N N 1.046 119.489 118.700 -0.428 0.000 2.414 252 N HA 0.198 4.938 4.740 -0.000 0.000 0.177 252 N C 1.802 176.919 175.510 -0.655 0.000 1.062 252 N CA 0.709 53.377 53.050 -0.637 0.000 0.890 252 N CB 0.334 38.391 38.487 -0.717 0.000 1.070 252 N HN 0.398 nan 8.380 nan 0.000 0.454 253 L N 0.616 121.638 121.223 -0.335 0.000 2.307 253 L HA 0.203 4.543 4.340 -0.000 0.000 0.211 253 L C 2.314 179.034 176.870 -0.250 0.000 1.099 253 L CA 0.277 54.931 54.840 -0.310 0.000 0.816 253 L CB -0.270 41.727 42.059 -0.103 0.000 0.952 253 L HN 0.005 nan 8.230 nan 0.000 0.455 254 A N 0.785 123.490 122.820 -0.192 0.000 1.958 254 A HA -0.219 4.101 4.320 -0.000 0.000 0.221 254 A C 2.359 179.899 177.584 -0.074 0.000 1.178 254 A CA 1.917 53.893 52.037 -0.101 0.000 0.642 254 A CB -1.286 17.674 19.000 -0.068 0.000 0.816 254 A HN 0.448 nan 8.150 nan 0.000 0.453 255 G N -1.942 106.766 108.800 -0.154 0.000 2.462 255 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 255 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 255 G C 1.068 176.052 174.900 0.140 0.000 1.121 255 G CA 0.886 45.950 45.100 -0.060 0.000 0.758 255 G HN 0.644 nan 8.290 nan 0.000 0.559 256 W N 0.453 121.738 121.300 -0.024 0.000 3.256 256 W HA 0.391 5.051 4.660 -0.000 0.000 0.269 256 W C 0.181 176.678 176.519 -0.036 0.000 1.310 256 W CA -1.204 56.130 57.345 -0.020 0.000 1.673 256 W CB -0.696 28.758 29.460 -0.010 0.000 1.115 256 W HN -0.173 nan 8.180 nan 0.000 0.686 257 V N 2.920 122.928 119.914 0.156 0.000 2.432 257 V HA 0.119 4.239 4.120 -0.000 0.000 0.271 257 V C 0.975 177.099 176.094 0.051 0.000 1.046 257 V CA -0.034 62.311 62.300 0.075 0.000 0.945 257 V CB 1.215 33.056 31.823 0.029 0.000 0.992 257 V HN -0.159 nan 8.190 nan 0.000 0.471 258 K N 2.833 123.255 120.400 0.037 0.000 2.402 258 K HA 0.267 4.587 4.320 -0.000 0.000 0.204 258 K C 0.357 176.964 176.600 0.011 0.000 1.056 258 K CA -0.084 56.216 56.287 0.022 0.000 1.069 258 K CB 0.764 33.274 32.500 0.017 0.000 0.888 258 K HN 0.648 nan 8.250 nan 0.000 0.546 259 Q N 0.851 120.658 119.800 0.011 0.000 2.260 259 Q HA 0.280 4.620 4.340 -0.000 0.000 0.238 259 Q C -2.535 173.474 176.000 0.014 0.000 0.948 259 Q CA -1.929 53.876 55.803 0.003 0.000 0.895 259 Q CB 0.285 29.026 28.738 0.004 0.000 1.218 259 Q HN -0.148 nan 8.270 nan 0.000 0.470 260 P HA 0.046 nan 4.420 nan 0.000 0.267 260 P C -1.101 176.302 177.300 0.171 0.000 1.205 260 P CA 0.191 63.325 63.100 0.056 0.000 0.765 260 P CB 0.726 32.349 31.700 -0.128 0.000 0.828 261 T N 4.037 118.666 114.554 0.124 0.000 2.841 261 T HA 0.489 4.839 4.350 -0.000 0.000 0.285 261 T C -0.798 173.833 174.700 -0.116 0.000 0.991 261 T CA -0.407 61.707 62.100 0.023 0.000 0.966 261 T CB 0.750 69.634 68.868 0.026 0.000 0.962 261 T HN 0.109 nan 8.240 nan 0.000 0.438 262 L N 4.254 125.246 121.223 -0.386 0.000 2.322 262 L HA 0.780 5.120 4.340 -0.000 0.000 0.281 262 L C -0.944 175.847 176.870 -0.131 0.000 1.014 262 L CA -0.342 54.246 54.840 -0.420 0.000 0.815 262 L CB 1.004 42.465 42.059 -0.996 0.000 1.247 262 L HN 0.703 nan 8.230 nan 0.000 0.421 263 M N 3.759 123.306 119.600 -0.088 0.000 2.658 263 M HA 0.856 5.336 4.480 -0.000 0.000 0.295 263 M C -0.936 175.125 176.300 -0.399 0.000 1.248 263 M CA -0.700 54.493 55.300 -0.179 0.000 0.843 263 M CB 2.402 34.876 32.600 -0.210 0.000 1.749 263 M HN 0.707 nan 8.290 nan 0.000 0.464 264 A N 1.575 123.996 122.820 -0.666 0.000 2.498 264 A HA 0.967 5.287 4.320 -0.000 0.000 0.298 264 A C -1.853 175.502 177.584 -0.381 0.000 1.075 264 A CA -0.565 50.979 52.037 -0.822 0.000 0.714 264 A CB 1.862 19.743 19.000 -1.864 0.000 1.299 264 A HN 0.738 nan 8.150 nan 0.000 0.407 265 I N 0.207 120.664 120.570 -0.187 0.000 2.710 265 I HA 0.615 4.785 4.170 -0.000 0.000 0.290 265 I C -0.028 176.164 176.117 0.124 0.000 1.318 265 I CA 0.006 61.315 61.300 0.015 0.000 1.045 265 I CB 1.947 39.890 38.000 -0.095 0.000 1.307 265 I HN 0.925 nan 8.210 nan 0.000 0.424 266 G N 6.721 115.631 108.800 0.182 0.000 2.322 266 G HA2 0.465 4.425 3.960 -0.000 0.000 0.309 266 G HA3 0.465 4.425 3.960 -0.000 0.000 0.309 266 G C 0.519 175.505 174.900 0.143 0.000 1.121 266 G CA -0.550 44.677 45.100 0.211 0.000 0.886 266 G HN 0.748 nan 8.290 nan 0.000 0.447 267 L N 2.422 123.715 121.223 0.117 0.000 2.549 267 L HA 0.031 4.371 4.340 -0.000 0.000 0.229 267 L C 1.777 178.675 176.870 0.047 0.000 1.158 267 L CA 0.859 55.742 54.840 0.070 0.000 0.842 267 L CB -0.240 41.826 42.059 0.012 0.000 0.952 267 L HN 0.747 nan 8.230 nan 0.000 0.452 268 I N -4.693 115.911 120.570 0.057 0.000 3.877 268 I HA 0.247 4.417 4.170 -0.000 0.000 0.332 268 I C 0.188 176.336 176.117 0.051 0.000 1.525 268 I CA -0.517 60.808 61.300 0.042 0.000 1.146 268 I CB 0.018 38.039 38.000 0.034 0.000 1.137 268 I HN -0.114 nan 8.210 nan 0.000 0.424 269 D N 3.015 123.454 120.400 0.064 0.000 2.401 269 D HA 0.057 4.697 4.640 -0.000 0.000 0.254 269 D C 0.504 176.840 176.300 0.060 0.000 1.192 269 D CA 0.360 54.397 54.000 0.061 0.000 0.885 269 D CB 1.279 42.119 40.800 0.067 0.000 1.147 269 D HN 0.371 nan 8.370 nan 0.000 0.478 270 K N 3.133 123.560 120.400 0.044 0.000 2.354 270 K HA 0.198 4.518 4.320 -0.000 0.000 0.194 270 K C 1.536 178.159 176.600 0.038 0.000 1.038 270 K CA 0.044 56.356 56.287 0.042 0.000 1.052 270 K CB 0.906 33.426 32.500 0.034 0.000 0.861 270 K HN 0.436 nan 8.250 nan 0.000 0.535 271 I N 0.746 121.297 120.570 -0.032 0.000 2.512 271 I HA -0.081 4.089 4.170 -0.000 0.000 0.247 271 I C 0.636 176.783 176.117 0.050 0.000 1.094 271 I CA 0.782 62.003 61.300 -0.131 0.000 1.427 271 I CB 0.277 37.915 38.000 -0.604 0.000 1.149 271 I HN 0.017 nan 8.210 nan 0.000 0.438 272 T N 0.212 114.815 114.554 0.082 0.000 3.149 272 T HA 0.415 4.765 4.350 -0.000 0.000 0.373 272 T C -2.578 172.268 174.700 0.244 0.000 1.364 272 T CA -2.060 60.228 62.100 0.314 0.000 1.110 272 T CB 0.452 69.555 68.868 0.391 0.000 1.127 272 T HN -0.170 nan 8.240 nan 0.000 0.576 273 P HA 0.098 nan 4.420 nan 0.000 0.264 273 P C -1.760 175.635 177.300 0.158 0.000 1.183 273 P CA -1.038 62.140 63.100 0.131 0.000 0.763 273 P CB 0.226 31.969 31.700 0.072 0.000 0.807 274 P HA -0.266 nan 4.420 nan 0.000 0.216 274 P C 1.506 179.007 177.300 0.335 0.000 1.154 274 P CA 2.042 65.295 63.100 0.256 0.000 0.865 274 P CB -0.301 31.514 31.700 0.192 0.000 0.789 275 S N -1.356 114.428 115.700 0.140 0.000 2.399 275 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 275 S C 1.972 176.755 174.600 0.305 0.000 1.022 275 S CA 1.951 60.214 58.200 0.106 0.000 0.983 275 S CB -2.121 60.931 63.200 -0.247 0.000 0.803 275 S HN 0.315 nan 8.310 nan 0.000 0.480 276 T N 0.168 114.846 114.554 0.206 0.000 2.821 276 T HA 0.045 4.395 4.350 -0.000 0.000 0.267 276 T C 1.785 176.606 174.700 0.203 0.000 1.046 276 T CA 1.089 63.297 62.100 0.180 0.000 1.139 276 T CB -0.882 68.034 68.868 0.081 0.000 0.871 276 T HN 0.257 nan 8.240 nan 0.000 0.454 277 V N 0.251 120.300 119.914 0.225 0.000 2.379 277 V HA 0.049 4.169 4.120 -0.000 0.000 0.245 277 V C 2.355 178.535 176.094 0.144 0.000 1.044 277 V CA 1.249 63.642 62.300 0.155 0.000 1.036 277 V CB -0.956 30.931 31.823 0.106 0.000 0.664 277 V HN 0.339 nan 8.190 nan 0.000 0.453 278 F N 1.018 121.054 119.950 0.143 0.000 2.171 278 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 278 F C 2.450 178.363 175.800 0.187 0.000 1.090 278 F CA 1.442 59.548 58.000 0.176 0.000 1.293 278 F CB -0.810 38.296 39.000 0.177 0.000 1.013 278 F HN 0.083 nan 8.300 nan 0.000 0.486 279 A N 0.104 123.143 122.820 0.364 0.000 1.873 279 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 279 A C 2.443 180.118 177.584 0.152 0.000 1.193 279 A CA 2.207 54.327 52.037 0.139 0.000 0.629 279 A CB -1.441 17.627 19.000 0.113 0.000 0.826 279 A HN 0.333 nan 8.150 nan 0.000 0.447 280 A N -1.700 121.205 122.820 0.141 0.000 1.877 280 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 280 A C 2.178 179.827 177.584 0.108 0.000 1.186 280 A CA 1.809 53.906 52.037 0.100 0.000 0.620 280 A CB -0.914 18.120 19.000 0.058 0.000 0.822 280 A HN 0.771 nan 8.150 nan 0.000 0.443 281 Y N 1.576 121.865 120.300 -0.018 0.000 2.128 281 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 281 Y C 1.912 177.789 175.900 -0.038 0.000 1.154 281 Y CA 2.165 60.229 58.100 -0.059 0.000 1.149 281 Y CB -0.304 38.067 38.460 -0.149 0.000 0.976 281 Y HN 0.330 nan 8.280 nan 0.000 0.505 282 N N -0.732 117.933 118.700 -0.058 0.000 2.573 282 N HA -0.149 4.591 4.740 -0.000 0.000 0.187 282 N C 1.022 176.344 175.510 -0.313 0.000 1.107 282 N CA 0.984 53.909 53.050 -0.209 0.000 0.918 282 N CB -0.363 38.056 38.487 -0.114 0.000 0.966 282 N HN 0.556 nan 8.380 nan 0.000 0.448 283 H N -0.366 118.603 119.070 -0.168 0.000 2.622 283 H HA 0.251 4.807 4.556 -0.000 0.000 0.269 283 H C 0.294 175.524 175.328 -0.165 0.000 0.977 283 H CA -0.144 55.807 56.048 -0.162 0.000 1.179 283 H CB 0.887 30.555 29.762 -0.156 0.000 1.458 283 H HN 0.084 nan 8.280 nan 0.000 0.531 284 L N 1.756 122.913 121.223 -0.110 0.000 2.331 284 L HA 0.126 4.466 4.340 -0.000 0.000 0.278 284 L C 0.305 177.092 176.870 -0.139 0.000 1.106 284 L CA 0.293 55.060 54.840 -0.122 0.000 0.824 284 L CB 0.907 42.861 42.059 -0.176 0.000 1.142 284 L HN 0.019 nan 8.230 nan 0.000 0.443 285 E N 2.526 122.683 120.200 -0.072 0.000 2.916 285 E HA 0.297 4.647 4.350 -0.000 0.000 0.217 285 E C -0.712 175.868 176.600 -0.034 0.000 1.100 285 E CA -0.143 56.221 56.400 -0.059 0.000 0.891 285 E CB 1.530 31.212 29.700 -0.030 0.000 1.311 285 E HN 0.554 nan 8.360 nan 0.000 0.421 286 T N 0.456 114.983 114.554 -0.045 0.000 2.718 286 T HA 0.110 4.460 4.350 -0.000 0.000 0.306 286 T C -1.554 173.140 174.700 -0.010 0.000 1.485 286 T CA -0.812 61.279 62.100 -0.016 0.000 0.997 286 T CB 1.123 69.989 68.868 -0.003 0.000 1.504 286 T HN 0.104 nan 8.240 nan 0.000 0.497 287 D N 2.274 122.686 120.400 0.020 0.000 2.434 287 D HA 0.425 5.065 4.640 -0.000 0.000 0.252 287 D C 0.090 176.432 176.300 0.070 0.000 1.185 287 D CA 0.618 54.648 54.000 0.050 0.000 0.886 287 D CB 0.333 41.176 40.800 0.071 0.000 1.148 287 D HN 0.620 nan 8.370 nan 0.000 0.483 288 K N 0.571 121.020 120.400 0.083 0.000 2.555 288 K HA 0.719 5.039 4.320 -0.000 0.000 0.279 288 K C -1.742 174.985 176.600 0.212 0.000 0.986 288 K CA -1.075 55.292 56.287 0.133 0.000 0.880 288 K CB 2.269 34.810 32.500 0.067 0.000 1.474 288 K HN 0.174 nan 8.250 nan 0.000 0.433 289 D N 0.893 121.434 120.400 0.234 0.000 2.927 289 D HA 0.356 4.996 4.640 -0.000 0.000 0.219 289 D C -2.097 174.154 176.300 -0.082 0.000 1.248 289 D CA -0.548 53.531 54.000 0.131 0.000 0.861 289 D CB 1.994 42.840 40.800 0.075 0.000 1.677 289 D HN 0.495 nan 8.370 nan 0.000 0.511 290 L N 3.221 124.220 121.223 -0.373 0.000 2.319 290 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 290 L C -1.015 175.584 176.870 -0.451 0.000 1.005 290 L CA -0.511 53.909 54.840 -0.700 0.000 0.828 290 L CB 1.100 42.250 42.059 -1.516 0.000 1.227 290 L HN 0.185 nan 8.230 nan 0.000 0.415 291 K N 4.734 124.913 120.400 -0.368 0.000 2.276 291 K HA 0.454 4.774 4.320 -0.000 0.000 0.285 291 K C -0.963 175.250 176.600 -0.645 0.000 1.062 291 K CA -0.399 55.646 56.287 -0.404 0.000 0.918 291 K CB 1.712 34.145 32.500 -0.112 0.000 1.055 291 K HN 0.424 nan 8.250 nan 0.000 0.477 292 V N 4.657 124.171 119.914 -0.667 0.000 2.398 292 V HA 0.287 4.407 4.120 -0.000 0.000 0.286 292 V C -0.929 174.758 176.094 -0.678 0.000 1.026 292 V CA -0.817 61.179 62.300 -0.507 0.000 0.868 292 V CB 0.601 32.305 31.823 -0.199 0.000 0.982 292 V HN 0.506 nan 8.190 nan 0.000 0.443 293 Y N 4.170 124.467 120.300 -0.006 0.000 2.447 293 Y HA 0.454 5.004 4.550 -0.000 0.000 0.325 293 Y C 1.034 176.975 175.900 0.070 0.000 0.976 293 Y CA -0.958 57.184 58.100 0.071 0.000 1.280 293 Y CB 1.253 39.768 38.460 0.093 0.000 1.104 293 Y HN 0.604 nan 8.280 nan 0.000 0.486 294 R N 1.546 122.064 120.500 0.031 0.000 2.096 294 R HA -0.215 4.125 4.340 -0.000 0.000 0.240 294 R C 0.472 176.591 176.300 -0.301 0.000 1.139 294 R CA 2.096 58.044 56.100 -0.253 0.000 0.952 294 R CB -0.588 29.346 30.300 -0.610 0.000 0.854 294 R HN 0.682 nan 8.270 nan 0.000 0.436 295 Y N -1.258 119.143 120.300 0.168 0.000 2.490 295 Y HA 0.277 4.827 4.550 0.000 0.000 0.281 295 Y C -0.204 175.556 175.900 -0.233 0.000 1.174 295 Y CA -0.374 57.706 58.100 -0.034 0.000 1.295 295 Y CB -0.011 38.377 38.460 -0.121 0.000 1.062 295 Y HN -0.118 nan 8.280 nan 0.000 0.522 296 F N -0.987 119.052 119.950 0.149 0.000 2.556 296 F HA 0.693 5.220 4.527 -0.000 0.000 0.327 296 F C 0.943 176.773 175.800 0.050 0.000 1.059 296 F CA -1.127 56.927 58.000 0.090 0.000 0.953 296 F CB 1.283 40.310 39.000 0.045 0.000 1.227 296 F HN -0.132 nan 8.300 nan 0.000 0.478 297 G N -1.087 107.826 108.800 0.189 0.000 3.135 297 G HA2 0.173 4.133 3.960 -0.000 0.000 0.159 297 G HA3 0.173 4.133 3.960 -0.000 0.000 0.159 297 G C -1.340 173.539 174.900 -0.034 0.000 1.244 297 G CA -0.542 44.607 45.100 0.083 0.000 0.965 297 G HN 0.630 nan 8.290 nan 0.000 0.599 298 H N 1.178 120.127 119.070 -0.202 0.000 3.356 298 H HA 0.365 4.921 4.556 -0.000 0.000 0.260 298 H C 0.320 175.504 175.328 -0.239 0.000 1.570 298 H CA 0.569 56.340 56.048 -0.461 0.000 1.547 298 H CB -0.629 28.964 29.762 -0.281 0.000 1.774 298 H HN 0.551 nan 8.280 nan 0.000 0.542 299 E N 2.516 122.543 120.200 -0.288 0.000 2.442 299 E HA 0.077 4.427 4.350 -0.000 0.000 0.278 299 E C -1.290 175.430 176.600 0.200 0.000 1.082 299 E CA -1.148 55.280 56.400 0.046 0.000 0.861 299 E CB 0.434 30.230 29.700 0.161 0.000 1.462 299 E HN 0.217 nan 8.360 nan 0.000 0.458 300 F N 1.984 121.998 119.950 0.107 0.000 2.541 300 F HA 0.365 4.892 4.527 -0.000 0.000 0.378 300 F C -0.444 175.353 175.800 -0.005 0.000 1.068 300 F CA -0.092 57.957 58.000 0.081 0.000 1.199 300 F CB 0.324 39.359 39.000 0.059 0.000 1.091 300 F HN 0.294 nan 8.300 nan 0.000 0.555 301 I N 9.861 129.967 120.570 -0.772 0.000 2.371 301 I HA 0.197 4.367 4.170 -0.000 0.000 0.282 301 I C -1.747 173.651 176.117 -1.198 0.000 1.031 301 I CA -1.858 58.802 61.300 -1.067 0.000 1.180 301 I CB 1.229 38.575 38.000 -1.089 0.000 1.336 301 I HN 0.496 nan 8.210 nan 0.000 0.467 302 P HA -0.293 nan 4.420 nan 0.000 0.217 302 P C 1.645 178.689 177.300 -0.426 0.000 1.162 302 P CA 1.753 64.501 63.100 -0.588 0.000 0.901 302 P CB 0.311 31.910 31.700 -0.169 0.000 0.793 303 A N -1.340 121.215 122.820 -0.441 0.000 1.917 303 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 303 A C 2.139 179.622 177.584 -0.169 0.000 1.182 303 A CA 1.793 53.681 52.037 -0.249 0.000 0.633 303 A CB -1.897 16.983 19.000 -0.201 0.000 0.819 303 A HN 0.186 nan 8.150 nan 0.000 0.448 304 F N 0.320 119.965 119.950 -0.508 0.000 2.365 304 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 304 F C 2.254 177.937 175.800 -0.195 0.000 1.090 304 F CA 1.745 59.591 58.000 -0.256 0.000 1.408 304 F CB -0.258 38.551 39.000 -0.318 0.000 1.060 304 F HN 0.314 nan 8.300 nan 0.000 0.534 305 Q N 0.188 119.804 119.800 -0.306 0.000 2.084 305 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 305 Q C 2.053 177.939 176.000 -0.190 0.000 0.978 305 Q CA 2.585 58.246 55.803 -0.236 0.000 0.844 305 Q CB -0.841 27.821 28.738 -0.128 0.000 0.898 305 Q HN 0.358 nan 8.270 nan 0.000 0.426 306 T N 1.101 115.568 114.554 -0.145 0.000 2.708 306 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 306 T C 1.391 176.035 174.700 -0.092 0.000 1.037 306 T CA 1.360 63.415 62.100 -0.075 0.000 1.146 306 T CB -0.183 68.666 68.868 -0.032 0.000 0.865 306 T HN 0.348 nan 8.240 nan 0.000 0.435 307 E N 1.294 121.395 120.200 -0.165 0.000 2.058 307 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 307 E C 2.199 178.660 176.600 -0.230 0.000 0.997 307 E CA 1.030 57.327 56.400 -0.172 0.000 0.801 307 E CB -0.273 29.306 29.700 -0.202 0.000 0.746 307 E HN 0.472 nan 8.360 nan 0.000 0.450 308 K N 0.857 120.967 120.400 -0.482 0.000 2.009 308 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 308 K C 2.426 179.036 176.600 0.017 0.000 1.049 308 K CA 1.005 57.100 56.287 -0.320 0.000 0.929 308 K CB -0.167 32.102 32.500 -0.385 0.000 0.714 308 K HN 0.028 nan 8.250 nan 0.000 0.440 309 L N 0.321 121.560 121.223 0.026 0.000 2.042 309 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 309 L C 2.713 179.674 176.870 0.151 0.000 1.076 309 L CA 1.305 56.217 54.840 0.120 0.000 0.749 309 L CB -0.527 41.563 42.059 0.052 0.000 0.893 309 L HN 0.277 nan 8.230 nan 0.000 0.432 310 S N -0.340 115.423 115.700 0.105 0.000 2.348 310 S HA -0.237 4.233 4.470 -0.000 0.000 0.221 310 S C 1.976 176.665 174.600 0.148 0.000 1.033 310 S CA 1.423 59.688 58.200 0.107 0.000 1.010 310 S CB -0.383 62.865 63.200 0.079 0.000 0.891 310 S HN 0.397 nan 8.310 nan 0.000 0.442 311 F N 1.999 121.964 119.950 0.026 0.000 2.091 311 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 311 F C 1.833 177.731 175.800 0.164 0.000 1.103 311 F CA 1.687 59.743 58.000 0.094 0.000 1.228 311 F CB -0.308 38.732 39.000 0.068 0.000 0.984 311 F HN 0.199 nan 8.300 nan 0.000 0.477 312 L N -0.193 121.183 121.223 0.255 0.000 2.141 312 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 312 L C 2.554 179.546 176.870 0.204 0.000 1.094 312 L CA 1.458 56.393 54.840 0.157 0.000 0.763 312 L CB -0.820 41.285 42.059 0.077 0.000 0.908 312 L HN 0.299 nan 8.230 nan 0.000 0.437 313 Q N 0.601 120.521 119.800 0.200 0.000 2.079 313 Q HA -0.243 4.097 4.340 -0.000 0.000 0.200 313 Q C 2.293 178.304 176.000 0.019 0.000 0.974 313 Q CA 1.522 57.422 55.803 0.162 0.000 0.840 313 Q CB 0.111 28.931 28.738 0.136 0.000 0.898 313 Q HN 0.339 nan 8.270 nan 0.000 0.430 314 K N -0.754 119.587 120.400 -0.099 0.000 2.057 314 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 314 K C 1.554 177.931 176.600 -0.372 0.000 1.050 314 K CA 1.448 57.568 56.287 -0.280 0.000 0.935 314 K CB -0.023 32.203 32.500 -0.456 0.000 0.715 314 K HN 0.395 nan 8.250 nan 0.000 0.439 315 H N -0.632 118.321 119.070 -0.195 0.000 2.562 315 H HA 0.116 4.672 4.556 -0.000 0.000 0.267 315 H C 1.637 176.927 175.328 -0.064 0.000 0.959 315 H CA 0.784 56.720 56.048 -0.186 0.000 1.204 315 H CB 0.614 30.151 29.762 -0.375 0.000 1.430 315 H HN 0.221 nan 8.280 nan 0.000 0.545 316 L N -0.750 120.542 121.223 0.115 0.000 2.713 316 L HA 0.137 4.476 4.340 -0.000 0.000 0.223 316 L C 0.574 177.529 176.870 0.141 0.000 1.040 316 L CA -0.082 54.860 54.840 0.169 0.000 0.894 316 L CB 0.276 42.511 42.059 0.294 0.000 1.361 316 L HN -0.041 nan 8.230 nan 0.000 0.490 317 L N 0.000 121.301 121.223 0.130 0.000 2.949 317 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 317 L CA 0.000 54.848 54.840 0.014 0.000 0.813 317 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502