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 3fvr_1_H DATA FIRST_RESID 2 DATA SEQUENCE QLFDLSLEEL KKYKPKKTAR PDFSDFWKKS LEELRQVEAE PTLESYDYPV DATA SEQUENCE KGVKVYRLTY QSFGHSKIEG FYAVPDQTGP HPALVRFHGY NASYDGGIHD DATA SEQUENCE IVNWALHGYA TFGMLVRGQG GSEDTSVTPG GHALGWMTKG ILSKDTYYYR DATA SEQUENCE GVYLDAVRAL EVIQSFPEVD EHRIGVIGGS QGGALAIAAA ALSDIPKVVV DATA SEQUENCE ADYPYLSNFE RAVDVALEQP YLEINSYFRR NSDPKVEEKA FETLSYFDLI DATA SEQUENCE NLAGWVKQPT LMAIGLIDKI TPPSTVFAAY NHLETDKDLK VYRYFGHEFI DATA SEQUENCE PAFQTEKLSF LQKHLLL 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.090 176.000 0.150 0.000 1.003 2 Q CA 0.000 55.844 55.803 0.069 0.000 1.022 2 Q CB 0.000 28.769 28.738 0.051 0.000 1.108 3 L N 3.526 124.830 121.223 0.136 0.000 2.543 3 L HA 0.110 4.452 4.340 0.004 0.000 0.285 3 L C 0.832 177.864 176.870 0.270 0.000 1.236 3 L CA 1.437 56.376 54.840 0.166 0.000 0.871 3 L CB -0.724 41.361 42.059 0.043 0.000 1.121 3 L HN 0.890 nan 8.230 nan 0.000 0.501 4 F N -1.474 118.459 119.950 -0.028 0.000 2.801 4 F HA 0.319 4.848 4.527 0.003 0.000 0.381 4 F C 0.502 176.276 175.800 -0.044 0.000 0.861 4 F CA -0.679 57.304 58.000 -0.028 0.000 1.039 4 F CB -0.258 38.733 39.000 -0.014 0.000 1.041 4 F HN 0.369 nan 8.300 nan 0.000 0.596 5 D N 1.749 121.494 120.400 -1.092 0.000 2.403 5 D HA 0.296 4.939 4.640 0.004 0.000 0.278 5 D C 0.350 176.385 176.300 -0.442 0.000 1.230 5 D CA -0.156 53.329 54.000 -0.857 0.000 1.062 5 D CB 0.694 40.926 40.800 -0.946 0.000 1.119 5 D HN 0.125 nan 8.370 nan 0.000 0.557 6 L N 0.375 121.358 121.223 -0.400 0.000 2.482 6 L HA 0.045 4.388 4.340 0.004 0.000 0.273 6 L C 1.120 177.820 176.870 -0.283 0.000 1.228 6 L CA -0.200 54.449 54.840 -0.317 0.000 0.827 6 L CB 0.257 42.101 42.059 -0.359 0.000 1.099 6 L HN 0.368 nan 8.230 nan 0.000 0.494 7 S N 1.218 116.787 115.700 -0.219 0.000 2.584 7 S HA 0.042 4.514 4.470 0.004 0.000 0.270 7 S C 0.857 175.318 174.600 -0.232 0.000 1.346 7 S CA -0.633 57.456 58.200 -0.185 0.000 1.018 7 S CB 0.857 63.978 63.200 -0.132 0.000 0.899 7 S HN 0.557 nan 8.310 nan 0.000 0.542 8 L N 1.219 122.323 121.223 -0.199 0.000 2.079 8 L HA -0.089 4.253 4.340 0.004 0.000 0.210 8 L C 2.571 179.314 176.870 -0.212 0.000 1.081 8 L CA 2.452 57.157 54.840 -0.226 0.000 0.752 8 L CB -1.195 40.790 42.059 -0.123 0.000 0.896 8 L HN 1.032 nan 8.230 nan 0.000 0.433 9 E N -0.613 119.503 120.200 -0.140 0.000 2.077 9 E HA -0.263 4.089 4.350 0.004 0.000 0.193 9 E C 1.923 178.452 176.600 -0.117 0.000 0.989 9 E CA 1.648 57.988 56.400 -0.100 0.000 0.800 9 E CB -0.099 29.558 29.700 -0.071 0.000 0.746 9 E HN 0.705 nan 8.360 nan 0.000 0.452 10 E N 0.250 120.358 120.200 -0.154 0.000 2.112 10 E HA -0.101 4.251 4.350 0.004 0.000 0.190 10 E C 2.290 178.776 176.600 -0.191 0.000 0.979 10 E CA 0.568 56.881 56.400 -0.145 0.000 0.814 10 E CB 0.029 29.634 29.700 -0.158 0.000 0.762 10 E HN 0.308 nan 8.360 nan 0.000 0.460 11 L N 1.149 122.146 121.223 -0.377 0.000 2.042 11 L HA -0.227 4.115 4.340 0.004 0.000 0.210 11 L C 2.270 178.861 176.870 -0.465 0.000 1.076 11 L CA 1.364 55.800 54.840 -0.674 0.000 0.749 11 L CB -0.344 40.856 42.059 -1.433 0.000 0.893 11 L HN 0.046 nan 8.230 nan 0.000 0.432 12 K N 0.206 120.445 120.400 -0.267 0.000 2.209 12 K HA -0.170 4.152 4.320 0.004 0.000 0.204 12 K C 1.762 178.432 176.600 0.117 0.000 1.048 12 K CA 1.214 57.563 56.287 0.103 0.000 0.940 12 K CB -0.021 32.530 32.500 0.086 0.000 0.729 12 K HN 0.352 nan 8.250 nan 0.000 0.451 13 K N -0.466 119.959 120.400 0.042 0.000 2.367 13 K HA 0.009 4.331 4.320 0.004 0.000 0.194 13 K C -0.081 176.564 176.600 0.074 0.000 1.027 13 K CA -0.247 56.066 56.287 0.043 0.000 1.075 13 K CB 0.234 32.742 32.500 0.013 0.000 0.845 13 K HN 0.007 nan 8.250 nan 0.000 0.529 14 Y N 3.379 123.651 120.300 -0.046 0.000 2.650 14 Y HA -0.001 4.551 4.550 0.004 0.000 0.342 14 Y C -0.250 175.639 175.900 -0.019 0.000 1.110 14 Y CA -0.187 57.890 58.100 -0.039 0.000 1.438 14 Y CB 0.155 38.583 38.460 -0.054 0.000 1.181 14 Y HN -0.197 nan 8.280 nan 0.000 0.526 15 K N 9.321 129.447 120.400 -0.457 0.000 2.814 15 K HA 0.305 4.627 4.320 0.004 0.000 0.205 15 K C -2.927 173.404 176.600 -0.449 0.000 1.093 15 K CA -1.717 54.256 56.287 -0.523 0.000 1.035 15 K CB 0.665 32.920 32.500 -0.409 0.000 1.220 15 K HN 0.425 nan 8.250 nan 0.000 0.576 16 P HA -0.003 nan 4.420 nan 0.000 0.269 16 P C -0.856 176.429 177.300 -0.025 0.000 1.209 16 P CA -0.074 62.873 63.100 -0.254 0.000 0.776 16 P CB 0.774 32.315 31.700 -0.265 0.000 0.876 17 K N 2.266 122.638 120.400 -0.046 0.000 2.489 17 K HA 0.045 4.367 4.320 0.004 0.000 0.278 17 K C 0.733 177.278 176.600 -0.091 0.000 1.000 17 K CA 0.127 56.390 56.287 -0.040 0.000 1.012 17 K CB 0.344 32.811 32.500 -0.056 0.000 0.903 17 K HN 0.364 nan 8.250 nan 0.000 0.485 18 K N 0.955 121.272 120.400 -0.138 0.000 2.469 18 K HA -0.065 4.257 4.320 0.004 0.000 0.274 18 K C 1.060 177.530 176.600 -0.217 0.000 0.983 18 K CA 0.633 56.756 56.287 -0.275 0.000 0.974 18 K CB 0.367 32.673 32.500 -0.323 0.000 0.913 18 K HN 0.689 nan 8.250 nan 0.000 0.493 19 T N -1.995 112.416 114.554 -0.239 0.000 3.084 19 T HA 0.241 4.593 4.350 0.004 0.000 0.270 19 T C 0.442 175.000 174.700 -0.237 0.000 1.008 19 T CA -0.554 61.436 62.100 -0.183 0.000 0.900 19 T CB 0.450 69.249 68.868 -0.116 0.000 1.084 19 T HN 0.512 nan 8.240 nan 0.000 0.538 20 A N 1.916 124.526 122.820 -0.349 0.000 2.520 20 A HA 0.552 4.874 4.320 0.004 0.000 0.245 20 A C 0.572 178.001 177.584 -0.259 0.000 1.072 20 A CA -0.296 51.485 52.037 -0.426 0.000 0.761 20 A CB 0.042 18.557 19.000 -0.808 0.000 1.004 20 A HN 0.448 nan 8.150 nan 0.000 0.499 21 R N 2.320 122.671 120.500 -0.248 0.000 2.637 21 R HA 0.330 4.672 4.340 0.004 0.000 0.269 21 R C -1.634 174.665 176.300 -0.000 0.000 1.089 21 R CA -1.293 54.723 56.100 -0.139 0.000 1.177 21 R CB -0.005 30.180 30.300 -0.191 0.000 1.091 21 R HN 0.477 nan 8.270 nan 0.000 0.540 22 P HA -0.131 nan 4.420 nan 0.000 0.219 22 P C -0.152 177.230 177.300 0.137 0.000 1.146 22 P CA 1.272 64.414 63.100 0.069 0.000 0.808 22 P CB 0.133 31.863 31.700 0.051 0.000 0.779 23 D N -1.859 118.643 120.400 0.170 0.000 2.358 23 D HA -0.034 4.608 4.640 0.004 0.000 0.224 23 D C 1.410 177.910 176.300 0.334 0.000 1.123 23 D CA -0.589 53.542 54.000 0.220 0.000 0.833 23 D CB -1.070 39.837 40.800 0.179 0.000 0.946 23 D HN 0.106 nan 8.370 nan 0.000 0.505 24 F N 1.916 121.972 119.950 0.177 0.000 2.043 24 F HA -0.289 4.240 4.527 0.003 0.000 0.297 24 F C 2.483 178.537 175.800 0.423 0.000 1.121 24 F CA 2.179 60.316 58.000 0.229 0.000 1.199 24 F CB -0.436 38.586 39.000 0.036 0.000 0.968 24 F HN 0.079 nan 8.300 nan 0.000 0.478 25 S N -0.198 115.879 115.700 0.629 0.000 2.370 25 S HA -0.233 4.240 4.470 0.004 0.000 0.226 25 S C 1.906 176.712 174.600 0.343 0.000 1.033 25 S CA 1.854 60.431 58.200 0.629 0.000 1.011 25 S CB -0.735 62.799 63.200 0.557 0.000 0.852 25 S HN 0.524 nan 8.310 nan 0.000 0.457 26 D N 0.100 120.649 120.400 0.247 0.000 2.144 26 D HA -0.080 4.562 4.640 0.004 0.000 0.199 26 D C 1.594 177.948 176.300 0.091 0.000 0.984 26 D CA 0.968 55.056 54.000 0.147 0.000 0.834 26 D CB -0.440 40.436 40.800 0.127 0.000 0.955 26 D HN 0.524 nan 8.370 nan 0.000 0.465 27 F N 0.212 120.104 119.950 -0.095 0.000 2.095 27 F HA -0.190 4.339 4.527 0.002 0.000 0.298 27 F C 2.004 177.578 175.800 -0.377 0.000 1.104 27 F CA 1.471 59.273 58.000 -0.330 0.000 1.232 27 F CB -0.720 37.932 39.000 -0.581 0.000 0.987 27 F HN -0.024 nan 8.300 nan 0.000 0.475 28 W N 0.931 122.063 121.300 -0.281 0.000 2.436 28 W HA -0.075 4.588 4.660 0.005 0.000 0.284 28 W C 2.655 179.031 176.519 -0.239 0.000 1.225 28 W CA 1.065 58.204 57.345 -0.342 0.000 1.271 28 W CB -0.334 29.099 29.460 -0.046 0.000 1.114 28 W HN -0.073 nan 8.180 nan 0.000 0.559 29 K N 1.515 121.954 120.400 0.065 0.000 2.026 29 K HA -0.247 4.075 4.320 0.004 0.000 0.208 29 K C 2.080 178.654 176.600 -0.042 0.000 1.048 29 K CA 1.602 57.895 56.287 0.011 0.000 0.929 29 K CB -0.352 32.159 32.500 0.019 0.000 0.713 29 K HN 0.040 nan 8.250 nan 0.000 0.439 30 K N 0.215 120.560 120.400 -0.092 0.000 2.057 30 K HA -0.089 4.233 4.320 0.004 0.000 0.207 30 K C 2.004 178.520 176.600 -0.140 0.000 1.049 30 K CA 1.666 57.893 56.287 -0.100 0.000 0.931 30 K CB -0.015 32.427 32.500 -0.097 0.000 0.714 30 K HN 0.048 nan 8.250 nan 0.000 0.440 31 S N 1.402 116.915 115.700 -0.311 0.000 2.368 31 S HA -0.078 4.394 4.470 0.004 0.000 0.225 31 S C 1.862 176.412 174.600 -0.082 0.000 1.030 31 S CA 1.068 59.080 58.200 -0.314 0.000 0.999 31 S CB -0.183 62.619 63.200 -0.664 0.000 0.844 31 S HN 0.275 nan 8.310 nan 0.000 0.459 32 L N 1.052 122.260 121.223 -0.024 0.000 2.131 32 L HA -0.104 4.238 4.340 0.004 0.000 0.210 32 L C 2.649 179.525 176.870 0.011 0.000 1.092 32 L CA 1.115 55.965 54.840 0.016 0.000 0.759 32 L CB -0.372 41.694 42.059 0.011 0.000 0.903 32 L HN 0.261 nan 8.230 nan 0.000 0.435 33 E N 0.687 120.887 120.200 -0.001 0.000 2.107 33 E HA -0.197 4.155 4.350 0.004 0.000 0.191 33 E C 1.929 178.546 176.600 0.028 0.000 0.982 33 E CA 1.262 57.666 56.400 0.006 0.000 0.809 33 E CB 0.044 29.742 29.700 -0.003 0.000 0.756 33 E HN 0.416 nan 8.360 nan 0.000 0.459 34 E N -0.192 120.044 120.200 0.059 0.000 2.150 34 E HA -0.152 4.200 4.350 0.004 0.000 0.193 34 E C 2.000 178.670 176.600 0.116 0.000 0.985 34 E CA 0.846 57.308 56.400 0.104 0.000 0.814 34 E CB -0.136 29.700 29.700 0.225 0.000 0.752 34 E HN 0.231 nan 8.360 nan 0.000 0.466 35 L N 1.279 122.591 121.223 0.149 0.000 2.044 35 L HA -0.103 4.239 4.340 0.004 0.000 0.205 35 L C 2.351 179.243 176.870 0.037 0.000 1.075 35 L CA 1.642 56.561 54.840 0.131 0.000 0.747 35 L CB -0.259 41.872 42.059 0.120 0.000 0.903 35 L HN -0.123 nan 8.230 nan 0.000 0.435 36 R N -0.626 119.886 120.500 0.021 0.000 2.159 36 R HA -0.184 4.158 4.340 0.004 0.000 0.237 36 R C 2.074 178.369 176.300 -0.007 0.000 1.131 36 R CA 1.693 57.791 56.100 -0.003 0.000 0.982 36 R CB -0.163 30.132 30.300 -0.007 0.000 0.868 36 R HN 0.600 nan 8.270 nan 0.000 0.453 37 Q N -0.378 119.418 119.800 -0.006 0.000 2.488 37 Q HA 0.017 4.360 4.340 0.004 0.000 0.211 37 Q C -0.284 175.701 176.000 -0.024 0.000 0.967 37 Q CA 0.270 56.068 55.803 -0.008 0.000 0.926 37 Q CB 0.577 29.315 28.738 0.001 0.000 0.992 37 Q HN 0.082 nan 8.270 nan 0.000 0.506 38 V N 2.250 122.126 119.914 -0.064 0.000 2.370 38 V HA 0.106 4.228 4.120 0.004 0.000 0.283 38 V C 0.082 176.163 176.094 -0.023 0.000 1.023 38 V CA -0.666 61.572 62.300 -0.102 0.000 0.857 38 V CB 1.522 33.199 31.823 -0.243 0.000 0.985 38 V HN 0.092 nan 8.190 nan 0.000 0.443 39 E N 2.975 123.186 120.200 0.017 0.000 2.344 39 E HA 0.218 4.570 4.350 0.004 0.000 0.270 39 E C 1.117 177.736 176.600 0.032 0.000 1.021 39 E CA 0.304 56.717 56.400 0.021 0.000 0.887 39 E CB 1.674 31.394 29.700 0.033 0.000 0.997 39 E HN 0.743 nan 8.360 nan 0.000 0.429 40 A N 4.550 127.379 122.820 0.015 0.000 1.883 40 A HA -0.229 4.093 4.320 0.004 0.000 0.217 40 A C 0.810 178.437 177.584 0.071 0.000 1.186 40 A CA 1.693 53.750 52.037 0.034 0.000 0.624 40 A CB -0.734 18.236 19.000 -0.050 0.000 0.822 40 A HN 0.871 nan 8.150 nan 0.000 0.444 41 E N -0.950 119.277 120.200 0.044 0.000 2.149 41 E HA -0.177 4.175 4.350 0.004 0.000 0.191 41 E C -2.094 174.547 176.600 0.070 0.000 1.384 41 E CA 0.351 56.781 56.400 0.050 0.000 0.698 41 E CB -2.043 27.686 29.700 0.048 0.000 1.086 41 E HN 0.555 nan 8.360 nan 0.000 0.338 42 P HA 0.047 nan 4.420 nan 0.000 0.272 42 P C -0.099 177.242 177.300 0.068 0.000 1.223 42 P CA 0.283 63.444 63.100 0.103 0.000 0.784 42 P CB 1.375 33.140 31.700 0.108 0.000 0.923 43 T N -0.535 114.058 114.554 0.065 0.000 2.909 43 T HA 0.599 4.951 4.350 0.004 0.000 0.299 43 T C -0.994 173.728 174.700 0.037 0.000 1.073 43 T CA -0.778 61.345 62.100 0.039 0.000 0.999 43 T CB 1.058 69.954 68.868 0.046 0.000 1.098 43 T HN 0.104 nan 8.240 nan 0.000 0.477 44 L N 2.067 123.298 121.223 0.014 0.000 2.386 44 L HA 0.657 4.999 4.340 0.004 0.000 0.271 44 L C -0.591 176.360 176.870 0.135 0.000 0.993 44 L CA -0.556 54.306 54.840 0.036 0.000 0.819 44 L CB 1.854 43.814 42.059 -0.164 0.000 1.294 44 L HN 0.829 nan 8.230 nan 0.000 0.414 45 E N 2.053 122.412 120.200 0.264 0.000 2.260 45 E HA 0.299 4.651 4.350 0.004 0.000 0.266 45 E C -0.877 175.957 176.600 0.390 0.000 0.887 45 E CA -0.515 56.051 56.400 0.277 0.000 0.777 45 E CB 2.118 31.944 29.700 0.211 0.000 1.205 45 E HN 0.410 nan 8.360 nan 0.000 0.414 46 S N 1.775 117.677 115.700 0.337 0.000 2.558 46 S HA 0.033 4.505 4.470 0.004 0.000 0.288 46 S C -0.622 174.074 174.600 0.160 0.000 1.318 46 S CA 0.316 58.594 58.200 0.131 0.000 1.056 46 S CB 0.010 63.234 63.200 0.040 0.000 0.853 46 S HN 0.394 nan 8.310 nan 0.000 0.505 47 Y N 2.555 122.820 120.300 -0.057 0.000 2.346 47 Y HA 0.250 4.802 4.550 0.004 0.000 0.332 47 Y C -0.615 175.269 175.900 -0.027 0.000 0.985 47 Y CA -1.076 57.039 58.100 0.025 0.000 1.112 47 Y CB 0.833 39.370 38.460 0.128 0.000 1.170 47 Y HN 0.555 nan 8.280 nan 0.000 0.447 48 D N 5.037 125.242 120.400 -0.324 0.000 2.424 48 D HA 0.073 4.715 4.640 0.004 0.000 0.244 48 D C -1.260 174.968 176.300 -0.120 0.000 1.134 48 D CA 0.968 54.844 54.000 -0.206 0.000 0.881 48 D CB 1.158 41.828 40.800 -0.217 0.000 1.191 48 D HN 0.594 nan 8.370 nan 0.000 0.445 49 Y N 1.720 121.940 120.300 -0.133 0.000 2.482 49 Y HA 0.190 4.742 4.550 0.004 0.000 0.334 49 Y C -2.298 173.567 175.900 -0.059 0.000 1.091 49 Y CA -1.808 56.246 58.100 -0.076 0.000 1.027 49 Y CB 2.066 40.503 38.460 -0.038 0.000 1.306 49 Y HN 0.154 nan 8.280 nan 0.000 0.446 50 P HA 0.144 nan 4.420 nan 0.000 0.244 50 P C -1.057 176.260 177.300 0.029 0.000 1.723 50 P CA 0.539 63.547 63.100 -0.153 0.000 1.110 50 P CB 0.286 31.836 31.700 -0.250 0.000 1.972 51 V N 1.604 121.613 119.914 0.158 0.000 3.012 51 V HA 0.408 4.531 4.120 0.004 0.000 0.307 51 V C -0.992 175.144 176.094 0.069 0.000 1.166 51 V CA -1.055 61.339 62.300 0.155 0.000 0.974 51 V CB 3.123 35.095 31.823 0.249 0.000 1.040 51 V HN 0.227 nan 8.190 nan 0.000 0.428 52 K N 3.899 124.320 120.400 0.036 0.000 2.159 52 K HA 0.674 4.996 4.320 0.004 0.000 0.266 52 K C 0.631 177.232 176.600 0.001 0.000 0.975 52 K CA 0.473 56.767 56.287 0.011 0.000 0.865 52 K CB 1.372 33.874 32.500 0.002 0.000 1.087 52 K HN 1.635 nan 8.250 nan 0.000 0.446 53 G N 1.370 110.166 108.800 -0.007 0.000 2.141 53 G HA2 -0.176 3.786 3.960 0.004 0.000 0.231 53 G HA3 -0.176 3.786 3.960 0.004 0.000 0.231 53 G C -0.662 174.220 174.900 -0.029 0.000 0.984 53 G CA 0.009 45.099 45.100 -0.016 0.000 0.660 53 G HN 0.518 nan 8.290 nan 0.000 0.525 54 V N 0.065 119.960 119.914 -0.032 0.000 2.851 54 V HA 0.542 4.664 4.120 0.004 0.000 0.307 54 V C -0.314 175.737 176.094 -0.072 0.000 1.129 54 V CA -1.142 61.123 62.300 -0.058 0.000 0.932 54 V CB 2.107 33.889 31.823 -0.068 0.000 1.024 54 V HN 0.262 nan 8.190 nan 0.000 0.426 55 K N 2.903 123.248 120.400 -0.092 0.000 2.235 55 K HA 0.772 5.094 4.320 0.004 0.000 0.266 55 K C -1.156 175.273 176.600 -0.284 0.000 0.980 55 K CA -0.602 55.577 56.287 -0.180 0.000 0.849 55 K CB 2.324 34.759 32.500 -0.108 0.000 1.098 55 K HN 0.436 nan 8.250 nan 0.000 0.445 56 V N 3.925 123.616 119.914 -0.372 0.000 2.547 56 V HA 0.461 4.583 4.120 0.004 0.000 0.299 56 V C -0.965 174.914 176.094 -0.357 0.000 1.040 56 V CA -0.737 61.420 62.300 -0.239 0.000 0.913 56 V CB 0.707 32.473 31.823 -0.095 0.000 0.992 56 V HN 0.608 nan 8.190 nan 0.000 0.449 57 Y N 1.913 122.347 120.300 0.224 0.000 2.609 57 Y HA 0.742 5.295 4.550 0.004 0.000 0.342 57 Y C -0.114 176.005 175.900 0.365 0.000 1.058 57 Y CA -1.227 57.050 58.100 0.295 0.000 1.055 57 Y CB 1.611 40.232 38.460 0.268 0.000 1.292 57 Y HN 0.506 nan 8.280 nan 0.000 0.476 58 R N 1.854 122.635 120.500 0.468 0.000 2.255 58 R HA 0.610 4.952 4.340 0.004 0.000 0.326 58 R C -1.967 174.484 176.300 0.251 0.000 0.986 58 R CA -0.561 55.709 56.100 0.282 0.000 0.847 58 R CB 0.552 30.959 30.300 0.178 0.000 1.111 58 R HN 0.667 nan 8.270 nan 0.000 0.452 59 L N 3.838 125.204 121.223 0.237 0.000 2.317 59 L HA 0.731 5.073 4.340 0.004 0.000 0.281 59 L C -0.816 176.114 176.870 0.100 0.000 1.024 59 L CA 0.175 55.109 54.840 0.157 0.000 0.810 59 L CB 2.022 44.127 42.059 0.076 0.000 1.240 59 L HN 0.914 nan 8.230 nan 0.000 0.427 60 T N 1.514 116.107 114.554 0.065 0.000 2.896 60 T HA 0.811 5.163 4.350 0.004 0.000 0.297 60 T C -1.015 173.730 174.700 0.074 0.000 1.108 60 T CA -0.463 61.631 62.100 -0.010 0.000 1.004 60 T CB 1.587 70.447 68.868 -0.013 0.000 1.159 60 T HN 0.802 nan 8.240 nan 0.000 0.499 61 Y N -1.229 119.065 120.300 -0.010 0.000 2.641 61 Y HA 0.660 5.212 4.550 0.003 0.000 0.333 61 Y C -1.196 174.705 175.900 0.002 0.000 1.174 61 Y CA -1.474 56.613 58.100 -0.021 0.000 1.057 61 Y CB 0.919 39.337 38.460 -0.069 0.000 1.322 61 Y HN 0.568 nan 8.280 nan 0.000 0.457 62 Q N 1.847 121.776 119.800 0.216 0.000 2.235 62 Q HA 0.633 4.975 4.340 0.004 0.000 0.250 62 Q C -0.711 175.411 176.000 0.204 0.000 0.909 62 Q CA -0.295 55.587 55.803 0.132 0.000 0.910 62 Q CB 2.067 30.863 28.738 0.098 0.000 1.223 62 Q HN 0.853 nan 8.270 nan 0.000 0.432 63 S N 0.680 116.452 115.700 0.121 0.000 2.911 63 S HA 0.512 4.984 4.470 0.004 0.000 0.319 63 S C -1.028 173.609 174.600 0.061 0.000 1.154 63 S CA -0.698 57.596 58.200 0.156 0.000 0.857 63 S CB 0.383 63.733 63.200 0.251 0.000 1.279 63 S HN 0.484 nan 8.310 nan 0.000 0.593 64 F N 2.273 122.210 119.950 -0.023 0.000 2.568 64 F HA 0.324 4.853 4.527 0.003 0.000 0.394 64 F C 1.540 177.300 175.800 -0.066 0.000 1.032 64 F CA 1.812 59.778 58.000 -0.057 0.000 1.242 64 F CB -0.146 38.849 39.000 -0.007 0.000 0.966 64 F HN 0.875 nan 8.300 nan 0.000 0.560 65 G N 5.208 113.475 108.800 -0.888 0.000 2.166 65 G HA2 -0.358 3.604 3.960 0.004 0.000 0.260 65 G HA3 -0.358 3.604 3.960 0.004 0.000 0.260 65 G C 0.281 175.094 174.900 -0.145 0.000 0.986 65 G CA 0.317 45.087 45.100 -0.551 0.000 0.683 65 G HN 1.467 nan 8.290 nan 0.000 0.527 66 H N -1.495 117.494 119.070 -0.135 0.000 2.839 66 H HA -0.162 4.396 4.556 0.003 0.000 0.298 66 H C 0.606 175.912 175.328 -0.037 0.000 1.224 66 H CA 1.154 57.166 56.048 -0.061 0.000 1.144 66 H CB -1.851 27.872 29.762 -0.066 0.000 1.372 66 H HN 0.569 nan 8.280 nan 0.000 0.408 67 S N 0.626 116.341 115.700 0.025 0.000 2.537 67 S HA 0.274 4.746 4.470 0.004 0.000 0.275 67 S C 0.818 175.413 174.600 -0.009 0.000 1.272 67 S CA -0.731 57.480 58.200 0.020 0.000 1.050 67 S CB 1.988 65.203 63.200 0.025 0.000 0.961 67 S HN 0.306 nan 8.310 nan 0.000 0.496 68 K N 4.059 124.442 120.400 -0.028 0.000 2.273 68 K HA 0.235 4.557 4.320 0.004 0.000 0.287 68 K C -0.630 175.879 176.600 -0.152 0.000 1.089 68 K CA -0.201 56.041 56.287 -0.075 0.000 0.909 68 K CB -0.095 32.381 32.500 -0.040 0.000 1.123 68 K HN 0.333 nan 8.250 nan 0.000 0.473 69 I N 3.441 123.815 120.570 -0.327 0.000 2.440 69 I HA 0.334 4.506 4.170 0.004 0.000 0.294 69 I C 0.425 176.303 176.117 -0.399 0.000 0.995 69 I CA -0.325 60.724 61.300 -0.418 0.000 1.306 69 I CB 1.222 38.806 38.000 -0.693 0.000 1.407 69 I HN 0.737 nan 8.210 nan 0.000 0.501 70 E N 2.183 122.278 120.200 -0.175 0.000 2.423 70 E HA 0.849 5.201 4.350 0.004 0.000 0.269 70 E C -0.582 176.046 176.600 0.046 0.000 0.948 70 E CA -1.075 55.289 56.400 -0.061 0.000 0.802 70 E CB 2.961 32.596 29.700 -0.108 0.000 1.339 70 E HN 0.826 nan 8.360 nan 0.000 0.445 71 G N 0.096 108.933 108.800 0.062 0.000 2.340 71 G HA2 0.275 4.237 3.960 0.004 0.000 0.300 71 G HA3 0.275 4.237 3.960 0.004 0.000 0.300 71 G C -1.754 173.185 174.900 0.065 0.000 1.488 71 G CA -1.042 44.029 45.100 -0.048 0.000 0.878 71 G HN 0.280 nan 8.290 nan 0.000 0.618 72 F N 0.295 120.316 119.950 0.119 0.000 2.384 72 F HA 0.576 5.106 4.527 0.004 0.000 0.338 72 F C -0.013 176.020 175.800 0.388 0.000 1.103 72 F CA -0.404 57.688 58.000 0.152 0.000 1.157 72 F CB 1.546 40.519 39.000 -0.044 0.000 1.167 72 F HN 0.476 nan 8.300 nan 0.000 0.529 73 Y N 2.905 123.503 120.300 0.497 0.000 2.326 73 Y HA 0.681 5.234 4.550 0.004 0.000 0.329 73 Y C -1.001 175.118 175.900 0.365 0.000 0.973 73 Y CA -1.496 56.875 58.100 0.453 0.000 1.162 73 Y CB 0.931 39.652 38.460 0.435 0.000 1.147 73 Y HN 0.622 nan 8.280 nan 0.000 0.456 74 A N 5.690 128.472 122.820 -0.064 0.000 2.318 74 A HA 0.832 5.154 4.320 0.004 0.000 0.324 74 A C -1.631 175.768 177.584 -0.309 0.000 1.170 74 A CA -0.609 51.334 52.037 -0.157 0.000 0.810 74 A CB 0.917 19.868 19.000 -0.082 0.000 1.198 74 A HN 0.541 nan 8.150 nan 0.000 0.484 75 V N 3.290 123.055 119.914 -0.248 0.000 2.656 75 V HA 0.398 4.520 4.120 0.004 0.000 0.307 75 V C -2.604 173.367 176.094 -0.204 0.000 1.051 75 V CA -2.032 60.116 62.300 -0.253 0.000 0.893 75 V CB 1.919 33.634 31.823 -0.180 0.000 0.999 75 V HN 0.765 nan 8.190 nan 0.000 0.426 76 P HA 0.054 nan 4.420 nan 0.000 0.263 76 P C -0.512 176.682 177.300 -0.177 0.000 1.195 76 P CA 0.093 63.037 63.100 -0.260 0.000 0.762 76 P CB 0.288 31.763 31.700 -0.374 0.000 0.799 77 D N 4.119 124.479 120.400 -0.068 0.000 2.608 77 D HA 0.046 4.688 4.640 0.004 0.000 0.224 77 D C -0.223 176.095 176.300 0.029 0.000 1.123 77 D CA 0.201 54.199 54.000 -0.004 0.000 1.030 77 D CB -0.383 40.415 40.800 -0.004 0.000 1.093 77 D HN 0.333 nan 8.370 nan 0.000 0.497 78 Q N -0.422 119.428 119.800 0.084 0.000 2.756 78 Q HA 0.267 4.610 4.340 0.004 0.000 0.295 78 Q C -1.118 175.010 176.000 0.213 0.000 0.903 78 Q CA -1.094 54.781 55.803 0.119 0.000 0.768 78 Q CB 0.020 28.816 28.738 0.096 0.000 1.472 78 Q HN 0.131 nan 8.270 nan 0.000 0.416 79 T N -0.337 114.291 114.554 0.122 0.000 2.902 79 T HA 0.465 4.817 4.350 0.004 0.000 0.301 79 T C 0.737 175.425 174.700 -0.019 0.000 1.012 79 T CA 0.201 62.338 62.100 0.061 0.000 1.151 79 T CB 0.677 69.557 68.868 0.020 0.000 0.946 79 T HN 0.725 nan 8.240 nan 0.000 0.542 80 G N 2.930 111.569 108.800 -0.269 0.000 2.630 80 G HA2 0.596 4.559 3.960 0.004 0.000 0.223 80 G HA3 0.596 4.559 3.960 0.004 0.000 0.223 80 G C -2.236 172.494 174.900 -0.283 0.000 1.434 80 G CA -1.406 43.277 45.100 -0.694 0.000 1.057 80 G HN 0.665 nan 8.290 nan 0.000 0.570 81 P HA 0.269 nan 4.420 nan 0.000 0.272 81 P C -0.746 176.368 177.300 -0.311 0.000 1.223 81 P CA 0.047 62.978 63.100 -0.282 0.000 0.784 81 P CB 0.534 32.179 31.700 -0.092 0.000 0.923 82 H N 0.968 120.076 119.070 0.063 0.000 2.529 82 H HA 0.345 4.903 4.556 0.003 0.000 0.348 82 H C -2.244 173.134 175.328 0.082 0.000 1.152 82 H CA -2.180 53.904 56.048 0.059 0.000 1.202 82 H CB 1.020 30.828 29.762 0.075 0.000 1.562 82 H HN 0.327 nan 8.280 nan 0.000 0.515 83 P HA 0.313 nan 4.420 nan 0.000 0.274 83 P C -0.831 176.643 177.300 0.290 0.000 1.237 83 P CA -0.359 62.862 63.100 0.201 0.000 0.793 83 P CB 1.234 33.035 31.700 0.168 0.000 0.977 84 A N 2.188 125.162 122.820 0.256 0.000 2.479 84 A HA 0.830 5.152 4.320 0.004 0.000 0.296 84 A C -1.165 176.490 177.584 0.119 0.000 1.121 84 A CA -0.831 51.346 52.037 0.234 0.000 0.743 84 A CB 1.244 20.358 19.000 0.189 0.000 1.323 84 A HN 0.485 nan 8.150 nan 0.000 0.415 85 L N 0.655 121.904 121.223 0.043 0.000 2.431 85 L HA 0.556 4.898 4.340 0.004 0.000 0.266 85 L C -1.265 175.518 176.870 -0.146 0.000 0.978 85 L CA -0.944 53.798 54.840 -0.163 0.000 0.822 85 L CB 2.271 44.058 42.059 -0.454 0.000 1.310 85 L HN 0.419 nan 8.230 nan 0.000 0.409 86 V N 3.364 123.134 119.914 -0.239 0.000 2.334 86 V HA 0.437 4.559 4.120 0.004 0.000 0.281 86 V C -0.021 175.671 176.094 -0.671 0.000 1.016 86 V CA -0.552 61.534 62.300 -0.356 0.000 0.832 86 V CB 1.661 33.290 31.823 -0.324 0.000 0.999 86 V HN 0.627 nan 8.190 nan 0.000 0.439 87 R N 4.635 124.742 120.500 -0.655 0.000 2.346 87 R HA 0.536 4.878 4.340 0.004 0.000 0.311 87 R C -1.665 174.257 176.300 -0.630 0.000 0.983 87 R CA -0.352 55.407 56.100 -0.567 0.000 0.880 87 R CB 1.083 31.159 30.300 -0.373 0.000 1.100 87 R HN 0.495 nan 8.270 nan 0.000 0.453 88 F N 3.657 123.537 119.950 -0.116 0.000 2.458 88 F HA 0.255 4.784 4.527 0.004 0.000 0.336 88 F C 0.681 176.451 175.800 -0.049 0.000 1.114 88 F CA -0.930 56.993 58.000 -0.129 0.000 0.987 88 F CB 1.136 40.060 39.000 -0.126 0.000 1.130 88 F HN 0.649 nan 8.300 nan 0.000 0.458 89 H N 0.383 119.553 119.070 0.166 0.000 2.509 89 H HA 0.706 5.264 4.556 0.004 0.000 0.359 89 H C 0.273 175.698 175.328 0.161 0.000 1.253 89 H CA -1.046 55.083 56.048 0.134 0.000 1.373 89 H CB 0.363 30.179 29.762 0.090 0.000 1.555 89 H HN 0.703 nan 8.280 nan 0.000 0.586 90 G N -0.555 108.509 108.800 0.440 0.000 2.572 90 G HA2 0.116 4.078 3.960 0.004 0.000 0.261 90 G HA3 0.116 4.078 3.960 0.004 0.000 0.261 90 G C -1.054 174.108 174.900 0.437 0.000 1.197 90 G CA -0.762 44.565 45.100 0.378 0.000 0.870 90 G HN 0.755 nan 8.290 nan 0.000 0.548 91 Y N 1.240 121.663 120.300 0.205 0.000 2.804 91 Y HA -0.105 4.447 4.550 0.003 0.000 0.338 91 Y C 1.616 177.618 175.900 0.170 0.000 1.252 91 Y CA 1.272 59.475 58.100 0.171 0.000 1.576 91 Y CB -0.144 38.359 38.460 0.071 0.000 1.223 91 Y HN 0.856 nan 8.280 nan 0.000 0.536 92 N N 2.896 121.476 118.700 -0.201 0.000 2.681 92 N HA -0.290 4.452 4.740 0.004 0.000 0.250 92 N C -0.354 175.150 175.510 -0.009 0.000 1.133 92 N CA 0.609 53.592 53.050 -0.112 0.000 0.732 92 N CB -0.849 37.650 38.487 0.021 0.000 1.107 92 N HN 0.725 nan 8.380 nan 0.000 0.559 93 A N -0.062 122.785 122.820 0.044 0.000 2.630 93 A HA 0.294 4.617 4.320 0.004 0.000 0.290 93 A C 0.297 177.931 177.584 0.085 0.000 1.267 93 A CA 0.147 52.275 52.037 0.151 0.000 0.950 93 A CB 0.501 19.652 19.000 0.251 0.000 1.144 93 A HN 0.294 nan 8.150 nan 0.000 0.527 94 S N 0.245 115.797 115.700 -0.246 0.000 2.433 94 S HA 0.647 5.119 4.470 0.004 0.000 0.310 94 S C -1.378 173.143 174.600 -0.132 0.000 1.097 94 S CA -0.253 57.777 58.200 -0.284 0.000 1.103 94 S CB 0.075 62.762 63.200 -0.856 0.000 0.992 94 S HN 0.292 nan 8.310 nan 0.000 0.469 95 Y N 2.711 122.982 120.300 -0.048 0.000 2.328 95 Y HA 0.315 4.867 4.550 0.004 0.000 0.337 95 Y C 0.467 176.403 175.900 0.060 0.000 0.966 95 Y CA -1.062 57.048 58.100 0.016 0.000 1.136 95 Y CB 1.075 39.563 38.460 0.047 0.000 1.170 95 Y HN 0.671 nan 8.280 nan 0.000 0.470 96 D N 2.671 123.181 120.400 0.184 0.000 2.708 96 D HA -0.186 4.456 4.640 0.004 0.000 0.236 96 D C 1.375 177.839 176.300 0.274 0.000 1.146 96 D CA 1.807 55.931 54.000 0.207 0.000 0.662 96 D CB -1.043 39.887 40.800 0.216 0.000 1.059 96 D HN 1.097 nan 8.370 nan 0.000 0.428 97 G N -1.104 107.805 108.800 0.183 0.000 2.180 97 G HA2 -0.125 3.837 3.960 0.004 0.000 0.263 97 G HA3 -0.125 3.837 3.960 0.004 0.000 0.263 97 G C 1.175 176.218 174.900 0.238 0.000 0.989 97 G CA 1.029 46.250 45.100 0.201 0.000 0.692 97 G HN 1.648 nan 8.290 nan 0.000 0.526 98 G N -0.634 108.274 108.800 0.180 0.000 2.283 98 G HA2 -0.298 3.664 3.960 0.004 0.000 0.280 98 G HA3 -0.298 3.664 3.960 0.004 0.000 0.280 98 G C 1.183 176.134 174.900 0.086 0.000 1.029 98 G CA 0.953 46.142 45.100 0.149 0.000 0.840 98 G HN 1.601 nan 8.290 nan 0.000 0.505 99 I N -0.614 119.939 120.570 -0.030 0.000 2.248 99 I HA -0.254 3.919 4.170 0.004 0.000 0.248 99 I C 2.533 178.440 176.117 -0.350 0.000 1.107 99 I CA 2.030 63.124 61.300 -0.343 0.000 1.373 99 I CB -0.079 37.433 38.000 -0.814 0.000 1.055 99 I HN 0.461 nan 8.210 nan 0.000 0.418 100 H N 0.547 119.617 119.070 0.000 0.000 2.387 100 H HA -0.139 4.419 4.556 0.004 0.000 0.299 100 H C 1.681 176.994 175.328 -0.025 0.000 1.090 100 H CA 1.670 57.734 56.048 0.026 0.000 1.332 100 H CB -0.378 29.434 29.762 0.083 0.000 1.386 100 H HN 0.495 nan 8.280 nan 0.000 0.516 101 D N 0.602 121.065 120.400 0.105 0.000 2.183 101 D HA -0.082 4.560 4.640 0.004 0.000 0.203 101 D C 2.264 178.656 176.300 0.152 0.000 0.969 101 D CA 0.278 54.326 54.000 0.080 0.000 0.842 101 D CB 0.187 41.068 40.800 0.135 0.000 0.957 101 D HN 0.233 nan 8.370 nan 0.000 0.484 102 I N 1.153 121.800 120.570 0.128 0.000 2.179 102 I HA -0.177 3.995 4.170 0.004 0.000 0.242 102 I C 2.660 178.826 176.117 0.082 0.000 1.088 102 I CA 0.644 62.038 61.300 0.158 0.000 1.357 102 I CB -1.309 36.739 38.000 0.080 0.000 1.051 102 I HN -0.102 nan 8.210 nan 0.000 0.409 103 V N 1.762 121.610 119.914 -0.110 0.000 2.287 103 V HA -0.276 3.847 4.120 0.004 0.000 0.248 103 V C 2.344 178.419 176.094 -0.032 0.000 1.053 103 V CA 1.834 64.021 62.300 -0.188 0.000 1.027 103 V CB -0.836 30.685 31.823 -0.503 0.000 0.646 103 V HN 0.425 nan 8.190 nan 0.000 0.447 104 N N -1.057 117.636 118.700 -0.012 0.000 2.166 104 N HA -0.192 4.550 4.740 0.004 0.000 0.186 104 N C 1.580 177.152 175.510 0.104 0.000 1.019 104 N CA 1.572 54.627 53.050 0.008 0.000 0.856 104 N CB -0.402 38.031 38.487 -0.090 0.000 0.993 104 N HN 0.633 nan 8.380 nan 0.000 0.426 105 W N 1.604 122.965 121.300 0.102 0.000 2.363 105 W HA -0.058 4.604 4.660 0.004 0.000 0.296 105 W C 2.507 179.165 176.519 0.232 0.000 1.212 105 W CA 1.204 58.622 57.345 0.122 0.000 1.260 105 W CB -0.239 29.231 29.460 0.016 0.000 1.131 105 W HN 0.054 nan 8.180 nan 0.000 0.530 106 A N -0.150 122.871 122.820 0.335 0.000 1.933 106 A HA -0.165 4.158 4.320 0.004 0.000 0.218 106 A C 1.872 179.532 177.584 0.127 0.000 1.175 106 A CA 1.249 53.395 52.037 0.182 0.000 0.628 106 A CB -0.960 18.062 19.000 0.036 0.000 0.814 106 A HN 0.308 nan 8.150 nan 0.000 0.444 107 L N -1.169 120.123 121.223 0.114 0.000 2.275 107 L HA -0.145 4.197 4.340 0.004 0.000 0.215 107 L C 2.093 178.970 176.870 0.011 0.000 1.119 107 L CA 0.818 55.675 54.840 0.029 0.000 0.790 107 L CB -0.470 41.582 42.059 -0.012 0.000 0.919 107 L HN 0.506 nan 8.230 nan 0.000 0.443 108 H N -0.568 118.555 119.070 0.089 0.000 2.547 108 H HA 0.069 4.627 4.556 0.004 0.000 0.266 108 H C 1.498 176.826 175.328 0.000 0.000 0.988 108 H CA 0.813 56.933 56.048 0.119 0.000 1.147 108 H CB 0.587 30.530 29.762 0.302 0.000 1.365 108 H HN 0.469 nan 8.280 nan 0.000 0.589 109 G N 0.240 109.072 108.800 0.055 0.000 2.154 109 G HA2 -0.222 3.741 3.960 0.004 0.000 0.186 109 G HA3 -0.222 3.741 3.960 0.004 0.000 0.186 109 G C -0.661 174.092 174.900 -0.245 0.000 1.000 109 G CA -0.478 44.528 45.100 -0.156 0.000 0.664 109 G HN 0.294 nan 8.290 nan 0.000 0.513 110 Y N 0.634 121.023 120.300 0.148 0.000 2.352 110 Y HA 0.677 5.229 4.550 0.004 0.000 0.339 110 Y C 0.651 176.597 175.900 0.077 0.000 0.992 110 Y CA -0.487 57.691 58.100 0.131 0.000 1.100 110 Y CB 1.938 40.496 38.460 0.163 0.000 1.192 110 Y HN 0.421 nan 8.280 nan 0.000 0.458 111 A N 2.842 125.804 122.820 0.236 0.000 2.438 111 A HA 0.509 4.831 4.320 0.004 0.000 0.280 111 A C -0.195 177.554 177.584 0.275 0.000 1.160 111 A CA -0.096 52.040 52.037 0.164 0.000 0.821 111 A CB -0.459 18.727 19.000 0.309 0.000 1.101 111 A HN 0.705 nan 8.150 nan 0.000 0.515 112 T N 2.694 117.371 114.554 0.206 0.000 2.829 112 T HA 0.543 4.895 4.350 0.004 0.000 0.280 112 T C -1.020 173.944 174.700 0.440 0.000 0.999 112 T CA -0.142 62.108 62.100 0.250 0.000 0.983 112 T CB 0.910 69.868 68.868 0.151 0.000 0.968 112 T HN 0.495 nan 8.240 nan 0.000 0.446 113 F N 2.169 122.246 119.950 0.212 0.000 2.477 113 F HA 0.662 5.191 4.527 0.003 0.000 0.335 113 F C 0.143 175.950 175.800 0.011 0.000 1.130 113 F CA -1.155 56.970 58.000 0.209 0.000 0.948 113 F CB 1.255 40.333 39.000 0.129 0.000 1.154 113 F HN 0.638 nan 8.300 nan 0.000 0.439 114 G N 7.647 116.120 108.800 -0.545 0.000 2.741 114 G HA2 0.304 4.266 3.960 0.004 0.000 0.336 114 G HA3 0.304 4.266 3.960 0.004 0.000 0.336 114 G C -0.349 173.986 174.900 -0.941 0.000 1.022 114 G CA -0.711 44.045 45.100 -0.572 0.000 1.193 114 G HN 0.798 nan 8.290 nan 0.000 0.455 115 M N 3.078 121.969 119.600 -1.183 0.000 2.269 115 M HA 0.225 4.707 4.480 0.004 0.000 0.350 115 M C -0.491 175.679 176.300 -0.217 0.000 1.429 115 M CA 0.109 54.978 55.300 -0.718 0.000 1.063 115 M CB 0.334 32.855 32.600 -0.131 0.000 1.841 115 M HN 0.194 nan 8.290 nan 0.000 0.455 116 L N 6.133 127.294 121.223 -0.103 0.000 2.276 116 L HA 0.335 4.677 4.340 0.004 0.000 0.286 116 L C -0.456 176.425 176.870 0.018 0.000 1.061 116 L CA -0.983 53.886 54.840 0.048 0.000 0.807 116 L CB 1.153 43.209 42.059 -0.005 0.000 1.177 116 L HN 0.445 nan 8.230 nan 0.000 0.429 117 V N 4.166 124.084 119.914 0.006 0.000 2.521 117 V HA 0.102 4.224 4.120 0.004 0.000 0.286 117 V C 0.804 176.836 176.094 -0.103 0.000 1.034 117 V CA -0.614 61.622 62.300 -0.107 0.000 1.045 117 V CB 0.313 31.997 31.823 -0.232 0.000 0.974 117 V HN 0.723 nan 8.190 nan 0.000 0.480 118 R N 4.127 124.558 120.500 -0.114 0.000 2.870 118 R HA -0.094 4.248 4.340 0.004 0.000 0.283 118 R C 1.526 177.796 176.300 -0.050 0.000 0.805 118 R CA 0.966 57.027 56.100 -0.065 0.000 1.110 118 R CB -0.652 29.604 30.300 -0.074 0.000 0.900 118 R HN 1.243 nan 8.270 nan 0.000 0.406 119 G N 2.057 110.861 108.800 0.008 0.000 2.257 119 G HA2 -0.387 3.575 3.960 0.004 0.000 0.267 119 G HA3 -0.387 3.575 3.960 0.004 0.000 0.267 119 G C 0.721 175.631 174.900 0.017 0.000 0.984 119 G CA 0.956 46.114 45.100 0.095 0.000 0.626 119 G HN 0.657 nan 8.290 nan 0.000 0.540 120 Q N -0.884 118.759 119.800 -0.261 0.000 1.957 120 Q HA 0.361 4.704 4.340 0.004 0.000 0.251 120 Q C 2.754 178.667 176.000 -0.145 0.000 0.973 120 Q CA 0.587 56.179 55.803 -0.352 0.000 0.862 120 Q CB -0.340 28.078 28.738 -0.534 0.000 0.962 120 Q HN 0.415 nan 8.270 nan 0.000 0.473 121 G N -0.527 108.204 108.800 -0.114 0.000 2.712 121 G HA2 0.342 4.304 3.960 0.004 0.000 0.212 121 G HA3 0.342 4.304 3.960 0.004 0.000 0.212 121 G C 0.331 175.183 174.900 -0.079 0.000 1.142 121 G CA 0.654 45.653 45.100 -0.168 0.000 0.789 121 G HN 0.509 nan 8.290 nan 0.000 0.535 122 G N -1.910 106.866 108.800 -0.041 0.000 2.333 122 G HA2 0.503 4.466 3.960 0.004 0.000 0.288 122 G HA3 0.503 4.466 3.960 0.004 0.000 0.288 122 G C -0.597 174.279 174.900 -0.040 0.000 1.286 122 G CA 0.191 45.261 45.100 -0.050 0.000 0.865 122 G HN 1.108 nan 8.290 nan 0.000 0.506 123 S N -1.259 114.408 115.700 -0.054 0.000 3.235 123 S HA -0.009 4.463 4.470 0.004 0.000 0.853 123 S C -0.095 174.488 174.600 -0.028 0.000 1.080 123 S CA 0.988 59.154 58.200 -0.058 0.000 1.163 123 S CB -0.573 62.589 63.200 -0.064 0.000 0.812 123 S HN 1.718 nan 8.310 nan 0.000 0.260 124 E N 0.585 120.769 120.200 -0.026 0.000 2.283 124 E HA 0.659 5.011 4.350 0.004 0.000 0.271 124 E C -0.762 175.849 176.600 0.019 0.000 1.031 124 E CA -0.807 55.595 56.400 0.004 0.000 0.868 124 E CB 1.113 30.815 29.700 0.003 0.000 1.094 124 E HN 0.449 nan 8.360 nan 0.000 0.401 125 D N 2.117 122.546 120.400 0.048 0.000 2.440 125 D HA 0.109 4.751 4.640 0.004 0.000 0.252 125 D C 0.210 176.550 176.300 0.067 0.000 1.180 125 D CA -0.595 53.446 54.000 0.069 0.000 0.894 125 D CB 1.350 42.223 40.800 0.122 0.000 1.111 125 D HN 0.537 nan 8.370 nan 0.000 0.544 126 T N -0.389 114.196 114.554 0.051 0.000 3.113 126 T HA 0.037 4.389 4.350 0.004 0.000 0.256 126 T C 0.892 175.619 174.700 0.045 0.000 1.131 126 T CA -0.136 61.987 62.100 0.039 0.000 1.074 126 T CB -0.337 68.544 68.868 0.021 0.000 0.944 126 T HN 0.300 nan 8.240 nan 0.000 0.516 127 S N 1.737 117.480 115.700 0.071 0.000 2.533 127 S HA 0.419 4.891 4.470 0.004 0.000 0.282 127 S C 0.284 174.931 174.600 0.078 0.000 1.304 127 S CA -0.946 57.306 58.200 0.086 0.000 1.063 127 S CB 0.599 63.876 63.200 0.128 0.000 0.881 127 S HN 0.217 nan 8.310 nan 0.000 0.493 128 V N 3.170 123.123 119.914 0.066 0.000 3.051 128 V HA 0.192 4.314 4.120 0.004 0.000 0.306 128 V C 0.876 177.013 176.094 0.070 0.000 1.083 128 V CA -0.413 61.923 62.300 0.060 0.000 1.104 128 V CB 1.016 32.869 31.823 0.049 0.000 1.027 128 V HN 1.009 nan 8.190 nan 0.000 0.483 129 T N 5.160 119.758 114.554 0.074 0.000 2.811 129 T HA 0.253 4.605 4.350 0.004 0.000 0.309 129 T C -1.491 173.263 174.700 0.091 0.000 1.005 129 T CA -0.652 61.506 62.100 0.097 0.000 0.955 129 T CB 1.150 70.094 68.868 0.128 0.000 0.970 129 T HN 0.621 nan 8.240 nan 0.000 0.496 130 P HA 0.065 nan 4.420 nan 0.000 0.215 130 P C 0.877 178.228 177.300 0.085 0.000 1.153 130 P CA 0.835 63.983 63.100 0.079 0.000 0.853 130 P CB 0.233 31.980 31.700 0.078 0.000 0.788 131 G N -2.735 106.136 108.800 0.119 0.000 2.570 131 G HA2 0.494 4.456 3.960 0.004 0.000 0.310 131 G HA3 0.494 4.456 3.960 0.004 0.000 0.310 131 G C -0.756 174.225 174.900 0.136 0.000 1.266 131 G CA -0.215 44.950 45.100 0.107 0.000 0.825 131 G HN 0.189 nan 8.290 nan 0.000 0.483 132 G N -0.982 107.872 108.800 0.090 0.000 2.491 132 G HA2 0.574 4.537 3.960 0.004 0.000 0.242 132 G HA3 0.574 4.537 3.960 0.004 0.000 0.242 132 G C -0.182 174.839 174.900 0.201 0.000 1.266 132 G CA 0.840 45.961 45.100 0.035 0.000 0.844 132 G HN 1.486 nan 8.290 nan 0.000 0.571 133 H N -1.693 117.465 119.070 0.146 0.000 2.981 133 H HA 0.710 5.268 4.556 0.003 0.000 0.327 133 H C -0.125 175.290 175.328 0.145 0.000 1.342 133 H CA -0.538 55.663 56.048 0.255 0.000 1.123 133 H CB 0.678 30.486 29.762 0.077 0.000 1.851 133 H HN 0.749 nan 8.280 nan 0.000 0.531 134 A N 1.066 124.097 122.820 0.352 0.000 2.366 134 A HA 0.358 4.680 4.320 0.004 0.000 0.249 134 A C 0.129 177.791 177.584 0.130 0.000 1.084 134 A CA -0.694 51.441 52.037 0.165 0.000 0.794 134 A CB 0.008 19.102 19.000 0.157 0.000 1.034 134 A HN 0.830 nan 8.150 nan 0.000 0.491 135 L N 1.590 122.824 121.223 0.018 0.000 2.628 135 L HA 0.389 4.731 4.340 0.004 0.000 0.274 135 L C 0.785 177.634 176.870 -0.034 0.000 1.209 135 L CA 1.507 56.323 54.840 -0.040 0.000 0.930 135 L CB -0.482 41.546 42.059 -0.052 0.000 1.183 135 L HN 1.377 nan 8.230 nan 0.000 0.492 136 G N 4.142 112.842 108.800 -0.166 0.000 2.353 136 G HA2 -0.169 3.793 3.960 0.004 0.000 0.615 136 G HA3 -0.169 3.793 3.960 0.004 0.000 0.615 136 G C -0.353 174.320 174.900 -0.379 0.000 1.280 136 G CA -0.160 44.785 45.100 -0.260 0.000 1.000 136 G HN 0.647 nan 8.290 nan 0.000 0.516 137 W N -0.201 121.031 121.300 -0.113 0.000 2.872 137 W HA 0.139 4.800 4.660 0.003 0.000 0.266 137 W C 2.417 178.716 176.519 -0.366 0.000 1.276 137 W CA 0.518 57.537 57.345 -0.544 0.000 1.471 137 W CB -0.291 28.507 29.460 -1.103 0.000 1.071 137 W HN 0.363 nan 8.180 nan 0.000 0.619 138 M N 0.424 120.162 119.600 0.231 0.000 2.195 138 M HA -0.133 4.349 4.480 0.004 0.000 0.260 138 M C 1.678 178.049 176.300 0.118 0.000 1.066 138 M CA 2.037 57.490 55.300 0.254 0.000 1.089 138 M CB -2.020 30.717 32.600 0.230 0.000 1.377 138 M HN -0.037 nan 8.290 nan 0.000 0.411 139 T N -3.696 110.808 114.554 -0.084 0.000 3.129 139 T HA 0.191 4.543 4.350 0.004 0.000 0.267 139 T C 0.464 174.957 174.700 -0.345 0.000 1.018 139 T CA -0.453 61.499 62.100 -0.247 0.000 0.903 139 T CB 0.237 68.835 68.868 -0.450 0.000 1.067 139 T HN 0.197 nan 8.240 nan 0.000 0.549 140 K N 1.734 121.838 120.400 -0.493 0.000 2.402 140 K HA 0.384 4.706 4.320 0.004 0.000 0.285 140 K C 1.260 177.746 176.600 -0.189 0.000 1.054 140 K CA 0.839 56.744 56.287 -0.636 0.000 1.001 140 K CB -0.475 31.668 32.500 -0.595 0.000 0.946 140 K HN 0.424 nan 8.250 nan 0.000 0.473 141 G N 4.562 113.317 108.800 -0.076 0.000 2.225 141 G HA2 -0.272 3.690 3.960 0.004 0.000 0.267 141 G HA3 -0.272 3.690 3.960 0.004 0.000 0.267 141 G C 0.478 175.433 174.900 0.092 0.000 1.024 141 G CA 0.397 45.520 45.100 0.038 0.000 0.784 141 G HN 0.811 nan 8.290 nan 0.000 0.507 142 I N -0.553 120.025 120.570 0.013 0.000 3.001 142 I HA 0.086 4.258 4.170 0.004 0.000 0.268 142 I C 2.063 178.110 176.117 -0.115 0.000 1.267 142 I CA 0.575 61.810 61.300 -0.108 0.000 1.472 142 I CB 0.036 37.809 38.000 -0.379 0.000 1.089 142 I HN 0.351 nan 8.210 nan 0.000 0.468 143 L N -0.257 120.956 121.223 -0.016 0.000 2.627 143 L HA 0.104 4.446 4.340 0.004 0.000 0.233 143 L C 0.488 177.360 176.870 0.003 0.000 1.144 143 L CA 0.121 54.975 54.840 0.023 0.000 0.892 143 L CB -0.302 41.806 42.059 0.081 0.000 1.039 143 L HN 0.143 nan 8.230 nan 0.000 0.442 144 S N -0.541 115.150 115.700 -0.015 0.000 2.563 144 S HA 0.166 4.638 4.470 0.004 0.000 0.279 144 S C 0.667 175.233 174.600 -0.056 0.000 1.155 144 S CA -0.876 57.298 58.200 -0.043 0.000 0.928 144 S CB 1.209 64.401 63.200 -0.013 0.000 1.107 144 S HN 0.344 nan 8.310 nan 0.000 0.462 145 K N 2.389 122.656 120.400 -0.222 0.000 2.211 145 K HA -0.098 4.224 4.320 0.004 0.000 0.204 145 K C 0.415 176.985 176.600 -0.051 0.000 1.047 145 K CA 1.619 57.700 56.287 -0.343 0.000 0.935 145 K CB -0.223 31.384 32.500 -1.488 0.000 0.728 145 K HN 0.462 nan 8.250 nan 0.000 0.452 146 D N 1.260 121.646 120.400 -0.024 0.000 2.234 146 D HA -0.077 4.565 4.640 0.004 0.000 0.205 146 D C 1.756 178.153 176.300 0.162 0.000 0.962 146 D CA 1.810 55.895 54.000 0.141 0.000 0.855 146 D CB 0.187 41.047 40.800 0.101 0.000 0.951 146 D HN 0.572 nan 8.370 nan 0.000 0.500 147 T N -2.782 111.844 114.554 0.120 0.000 3.022 147 T HA -0.018 4.334 4.350 0.004 0.000 0.250 147 T C 0.831 175.595 174.700 0.107 0.000 1.060 147 T CA -0.518 61.652 62.100 0.117 0.000 1.013 147 T CB -0.341 68.579 68.868 0.086 0.000 0.982 147 T HN -0.097 nan 8.240 nan 0.000 0.508 148 Y N 2.436 122.698 120.300 -0.064 0.000 2.712 148 Y HA 0.120 4.672 4.550 0.003 0.000 0.333 148 Y C 1.388 177.165 175.900 -0.206 0.000 1.225 148 Y CA -1.755 56.224 58.100 -0.200 0.000 1.499 148 Y CB 0.132 38.322 38.460 -0.451 0.000 1.288 148 Y HN 0.223 nan 8.280 nan 0.000 0.575 149 Y N 5.071 124.806 120.300 -0.941 0.000 2.102 149 Y HA -0.368 4.184 4.550 0.003 0.000 0.280 149 Y C 1.413 176.806 175.900 -0.845 0.000 1.178 149 Y CA 2.302 59.909 58.100 -0.822 0.000 1.146 149 Y CB -0.717 37.239 38.460 -0.840 0.000 0.968 149 Y HN 0.744 nan 8.280 nan 0.000 0.504 150 Y N 0.365 119.957 120.300 -1.180 0.000 2.616 150 Y HA -0.071 4.481 4.550 0.003 0.000 0.296 150 Y C 2.619 178.183 175.900 -0.561 0.000 1.154 150 Y CA 1.131 58.731 58.100 -0.832 0.000 1.325 150 Y CB -0.518 37.540 38.460 -0.670 0.000 1.007 150 Y HN 0.149 nan 8.280 nan 0.000 0.542 151 R N 0.005 120.324 120.500 -0.301 0.000 2.070 151 R HA -0.132 4.211 4.340 0.004 0.000 0.233 151 R C 2.531 178.746 176.300 -0.141 0.000 1.137 151 R CA 1.555 57.683 56.100 0.047 0.000 0.945 151 R CB -0.808 29.508 30.300 0.026 0.000 0.845 151 R HN 0.411 nan 8.270 nan 0.000 0.430 152 G N 0.116 108.773 108.800 -0.238 0.000 2.418 152 G HA2 -0.211 3.752 3.960 0.004 0.000 0.217 152 G HA3 -0.211 3.752 3.960 0.004 0.000 0.217 152 G C 1.449 176.315 174.900 -0.056 0.000 1.158 152 G CA 0.945 45.975 45.100 -0.116 0.000 0.771 152 G HN 0.239 nan 8.290 nan 0.000 0.545 153 V N 0.070 119.884 119.914 -0.166 0.000 2.287 153 V HA -0.220 3.902 4.120 0.004 0.000 0.248 153 V C 2.474 178.680 176.094 0.187 0.000 1.053 153 V CA 1.580 63.847 62.300 -0.054 0.000 1.027 153 V CB -0.766 30.968 31.823 -0.149 0.000 0.646 153 V HN 0.369 nan 8.190 nan 0.000 0.447 154 Y N 0.032 120.356 120.300 0.040 0.000 2.165 154 Y HA -0.156 4.396 4.550 0.004 0.000 0.286 154 Y C 2.321 178.224 175.900 0.005 0.000 1.155 154 Y CA 0.915 59.033 58.100 0.031 0.000 1.164 154 Y CB -0.859 37.700 38.460 0.165 0.000 0.978 154 Y HN 0.163 nan 8.280 nan 0.000 0.513 155 L N -0.582 120.763 121.223 0.204 0.000 2.093 155 L HA -0.208 4.134 4.340 0.004 0.000 0.208 155 L C 1.970 178.924 176.870 0.140 0.000 1.085 155 L CA 1.268 56.181 54.840 0.121 0.000 0.755 155 L CB -0.511 41.570 42.059 0.037 0.000 0.904 155 L HN 0.115 nan 8.230 nan 0.000 0.435 156 D N 0.412 120.912 120.400 0.167 0.000 2.144 156 D HA -0.163 4.479 4.640 0.004 0.000 0.199 156 D C 2.237 178.705 176.300 0.281 0.000 0.984 156 D CA 1.502 55.653 54.000 0.252 0.000 0.834 156 D CB -0.018 40.903 40.800 0.201 0.000 0.955 156 D HN 0.309 nan 8.370 nan 0.000 0.465 157 A N 0.625 123.557 122.820 0.188 0.000 1.902 157 A HA -0.133 4.189 4.320 0.004 0.000 0.217 157 A C 2.546 180.226 177.584 0.159 0.000 1.181 157 A CA 1.192 53.359 52.037 0.216 0.000 0.623 157 A CB -0.726 18.168 19.000 -0.177 0.000 0.818 157 A HN 0.146 nan 8.150 nan 0.000 0.443 158 V N 0.107 120.055 119.914 0.056 0.000 2.295 158 V HA -0.225 3.897 4.120 0.004 0.000 0.246 158 V C 2.685 178.759 176.094 -0.034 0.000 1.049 158 V CA 2.312 64.613 62.300 0.001 0.000 1.024 158 V CB -0.790 31.023 31.823 -0.017 0.000 0.648 158 V HN 0.626 nan 8.190 nan 0.000 0.447 159 R N 1.184 121.672 120.500 -0.020 0.000 2.120 159 R HA -0.087 4.255 4.340 0.004 0.000 0.234 159 R C 2.101 178.155 176.300 -0.410 0.000 1.123 159 R CA 1.835 57.841 56.100 -0.157 0.000 0.975 159 R CB -1.057 29.224 30.300 -0.031 0.000 0.866 159 R HN 0.454 nan 8.270 nan 0.000 0.446 160 A N 0.443 123.125 122.820 -0.229 0.000 1.908 160 A HA -0.115 4.207 4.320 0.004 0.000 0.218 160 A C 2.276 179.687 177.584 -0.288 0.000 1.181 160 A CA 1.601 53.486 52.037 -0.253 0.000 0.627 160 A CB -0.603 18.578 19.000 0.302 0.000 0.818 160 A HN 0.362 nan 8.150 nan 0.000 0.445 161 L N -0.808 120.324 121.223 -0.151 0.000 2.093 161 L HA -0.191 4.152 4.340 0.004 0.000 0.208 161 L C 2.557 179.272 176.870 -0.258 0.000 1.085 161 L CA 1.584 56.326 54.840 -0.163 0.000 0.755 161 L CB -0.599 41.414 42.059 -0.077 0.000 0.904 161 L HN 0.474 nan 8.230 nan 0.000 0.435 162 E N -0.456 119.582 120.200 -0.270 0.000 2.106 162 E HA -0.166 4.186 4.350 0.004 0.000 0.192 162 E C 2.262 178.626 176.600 -0.394 0.000 0.984 162 E CA 1.074 57.307 56.400 -0.277 0.000 0.806 162 E CB -0.031 29.536 29.700 -0.222 0.000 0.750 162 E HN 0.271 nan 8.360 nan 0.000 0.458 163 V N 1.483 121.063 119.914 -0.556 0.000 2.323 163 V HA -0.211 3.911 4.120 0.004 0.000 0.244 163 V C 2.207 177.628 176.094 -1.122 0.000 1.041 163 V CA 1.078 62.938 62.300 -0.734 0.000 1.025 163 V CB -0.265 31.043 31.823 -0.859 0.000 0.656 163 V HN 0.267 nan 8.190 nan 0.000 0.451 164 I N 0.459 120.426 120.570 -1.005 0.000 2.226 164 I HA -0.293 3.879 4.170 0.004 0.000 0.245 164 I C 2.618 178.329 176.117 -0.677 0.000 1.100 164 I CA 1.989 62.676 61.300 -1.021 0.000 1.374 164 I CB -1.283 36.421 38.000 -0.493 0.000 1.057 164 I HN 0.528 nan 8.210 nan 0.000 0.413 165 Q N 1.051 120.587 119.800 -0.440 0.000 2.226 165 Q HA -0.194 4.148 4.340 0.004 0.000 0.204 165 Q C 2.065 177.923 176.000 -0.237 0.000 0.975 165 Q CA 2.266 57.906 55.803 -0.271 0.000 0.866 165 Q CB -0.050 28.556 28.738 -0.220 0.000 0.915 165 Q HN 0.563 nan 8.270 nan 0.000 0.440 166 S N -0.638 114.875 115.700 -0.311 0.000 2.522 166 S HA 0.059 4.531 4.470 0.004 0.000 0.227 166 S C 0.176 174.803 174.600 0.045 0.000 0.986 166 S CA -0.503 57.608 58.200 -0.148 0.000 0.929 166 S CB -0.124 62.991 63.200 -0.142 0.000 0.769 166 S HN 0.219 nan 8.310 nan 0.000 0.529 167 F N 3.595 123.476 119.950 -0.114 0.000 2.495 167 F HA 0.340 4.869 4.527 0.004 0.000 0.365 167 F C -0.990 174.786 175.800 -0.041 0.000 1.090 167 F CA -3.068 54.884 58.000 -0.080 0.000 1.235 167 F CB 0.093 39.049 39.000 -0.072 0.000 1.119 167 F HN 0.046 nan 8.300 nan 0.000 0.562 168 P HA -0.194 nan 4.420 nan 0.000 0.218 168 P C 0.978 178.312 177.300 0.057 0.000 1.149 168 P CA 1.528 64.667 63.100 0.066 0.000 0.817 168 P CB 0.033 31.750 31.700 0.027 0.000 0.785 169 E N 0.312 120.572 120.200 0.099 0.000 2.482 169 E HA 0.009 4.361 4.350 0.004 0.000 0.196 169 E C 0.213 176.877 176.600 0.106 0.000 1.047 169 E CA 0.308 56.752 56.400 0.074 0.000 0.869 169 E CB -0.379 29.436 29.700 0.191 0.000 0.836 169 E HN 0.082 nan 8.360 nan 0.000 0.520 170 V N 2.324 122.335 119.914 0.162 0.000 2.472 170 V HA 0.107 4.229 4.120 0.004 0.000 0.290 170 V C -0.213 175.912 176.094 0.052 0.000 1.037 170 V CA -0.831 61.560 62.300 0.151 0.000 0.908 170 V CB 1.616 33.539 31.823 0.168 0.000 0.985 170 V HN 0.049 nan 8.190 nan 0.000 0.454 171 D N 3.603 124.033 120.400 0.050 0.000 2.411 171 D HA 0.091 4.733 4.640 0.004 0.000 0.225 171 D C 1.411 177.695 176.300 -0.027 0.000 1.156 171 D CA -0.305 53.705 54.000 0.017 0.000 0.874 171 D CB 1.030 41.862 40.800 0.054 0.000 1.034 171 D HN 0.797 nan 8.370 nan 0.000 0.502 172 E N 2.953 123.070 120.200 -0.139 0.000 2.333 172 E HA -0.248 4.104 4.350 0.004 0.000 0.200 172 E C 0.373 176.818 176.600 -0.258 0.000 1.010 172 E CA 1.067 57.326 56.400 -0.235 0.000 0.841 172 E CB -0.201 29.296 29.700 -0.340 0.000 0.757 172 E HN 0.557 nan 8.360 nan 0.000 0.508 173 H N 0.507 119.578 119.070 0.002 0.000 2.539 173 H HA 0.268 4.826 4.556 0.004 0.000 0.269 173 H C 0.317 175.655 175.328 0.016 0.000 0.980 173 H CA 0.270 56.319 56.048 0.003 0.000 1.152 173 H CB 0.405 30.168 29.762 0.001 0.000 1.407 173 H HN 0.108 nan 8.280 nan 0.000 0.564 174 R N 0.773 121.339 120.500 0.110 0.000 2.738 174 R HA 0.369 4.711 4.340 0.004 0.000 0.280 174 R C -0.737 175.620 176.300 0.096 0.000 1.456 174 R CA -0.111 56.053 56.100 0.106 0.000 1.612 174 R CB 0.810 31.180 30.300 0.118 0.000 1.286 174 R HN 0.019 nan 8.270 nan 0.000 0.660 175 I N 0.335 120.938 120.570 0.055 0.000 2.404 175 I HA 0.469 4.641 4.170 0.004 0.000 0.293 175 I C 0.474 176.599 176.117 0.013 0.000 0.992 175 I CA -0.717 60.602 61.300 0.033 0.000 1.149 175 I CB 2.168 40.163 38.000 -0.008 0.000 1.315 175 I HN 0.267 nan 8.210 nan 0.000 0.446 176 G N 4.775 113.566 108.800 -0.014 0.000 2.481 176 G HA2 0.686 4.649 3.960 0.004 0.000 0.315 176 G HA3 0.686 4.649 3.960 0.004 0.000 0.315 176 G C -1.042 173.807 174.900 -0.084 0.000 1.231 176 G CA -0.540 44.537 45.100 -0.040 0.000 0.968 176 G HN 0.468 nan 8.290 nan 0.000 0.482 177 V N -0.397 119.493 119.914 -0.041 0.000 2.495 177 V HA 0.855 4.977 4.120 0.004 0.000 0.298 177 V C -0.033 176.043 176.094 -0.030 0.000 1.031 177 V CA -0.941 61.349 62.300 -0.016 0.000 0.871 177 V CB 0.709 32.616 31.823 0.139 0.000 0.988 177 V HN 0.961 nan 8.190 nan 0.000 0.432 178 I N 1.191 121.703 120.570 -0.096 0.000 3.074 178 I HA 1.130 5.302 4.170 0.004 0.000 0.310 178 I C -0.004 176.117 176.117 0.007 0.000 1.153 178 I CA -0.752 60.495 61.300 -0.089 0.000 0.993 178 I CB 2.434 40.278 38.000 -0.260 0.000 1.237 178 I HN 1.159 nan 8.210 nan 0.000 0.443 179 G N 0.788 109.604 108.800 0.027 0.000 2.340 179 G HA2 0.507 4.469 3.960 0.004 0.000 0.300 179 G HA3 0.507 4.469 3.960 0.004 0.000 0.300 179 G C -1.479 173.431 174.900 0.016 0.000 1.488 179 G CA -0.242 44.903 45.100 0.076 0.000 0.878 179 G HN 1.083 nan 8.290 nan 0.000 0.618 180 G N -0.756 108.061 108.800 0.029 0.000 2.452 180 G HA2 0.721 4.683 3.960 0.004 0.000 0.324 180 G HA3 0.721 4.683 3.960 0.004 0.000 0.324 180 G C 0.559 175.508 174.900 0.082 0.000 1.214 180 G CA 1.057 46.098 45.100 -0.098 0.000 0.947 180 G HN 2.098 nan 8.290 nan 0.000 0.478 181 S N 0.309 116.090 115.700 0.135 0.000 4.150 181 S HA -0.394 4.078 4.470 0.004 0.000 0.575 181 S C 2.031 176.796 174.600 0.275 0.000 1.878 181 S CA 2.106 60.524 58.200 0.364 0.000 4.245 181 S CB -1.561 61.917 63.200 0.463 0.000 0.231 181 S HN 1.050 nan 8.310 nan 0.000 0.469 182 Q N 1.041 121.002 119.800 0.268 0.000 2.135 182 Q HA -0.078 4.264 4.340 0.004 0.000 0.204 182 Q C 2.142 178.238 176.000 0.161 0.000 0.981 182 Q CA 2.202 58.187 55.803 0.303 0.000 0.856 182 Q CB -1.063 27.898 28.738 0.371 0.000 0.902 182 Q HN 0.779 nan 8.270 nan 0.000 0.425 183 G N -0.324 108.567 108.800 0.153 0.000 2.408 183 G HA2 -0.193 3.770 3.960 0.004 0.000 0.217 183 G HA3 -0.193 3.770 3.960 0.004 0.000 0.217 183 G C 1.297 176.242 174.900 0.075 0.000 1.150 183 G CA 0.606 45.787 45.100 0.135 0.000 0.776 183 G HN 0.525 nan 8.290 nan 0.000 0.542 184 G N 1.003 109.832 108.800 0.048 0.000 2.408 184 G HA2 0.084 4.046 3.960 0.004 0.000 0.217 184 G HA3 0.084 4.046 3.960 0.004 0.000 0.217 184 G C 2.011 176.888 174.900 -0.038 0.000 1.150 184 G CA 1.441 46.540 45.100 -0.002 0.000 0.776 184 G HN 0.602 nan 8.290 nan 0.000 0.542 185 A N 0.718 123.523 122.820 -0.025 0.000 1.898 185 A HA 0.115 4.437 4.320 0.004 0.000 0.216 185 A C 2.410 179.821 177.584 -0.288 0.000 1.181 185 A CA 1.154 53.133 52.037 -0.097 0.000 0.620 185 A CB -0.391 18.591 19.000 -0.029 0.000 0.819 185 A HN 0.337 nan 8.150 nan 0.000 0.442 186 L N -0.851 120.153 121.223 -0.366 0.000 2.083 186 L HA -0.191 4.152 4.340 0.004 0.000 0.209 186 L C 3.087 179.529 176.870 -0.713 0.000 1.083 186 L CA 1.052 55.453 54.840 -0.732 0.000 0.752 186 L CB -0.731 40.697 42.059 -1.052 0.000 0.899 186 L HN 0.463 nan 8.230 nan 0.000 0.433 187 A N 0.585 123.197 122.820 -0.348 0.000 1.877 187 A HA -0.173 4.149 4.320 0.004 0.000 0.216 187 A C 2.207 179.722 177.584 -0.116 0.000 1.186 187 A CA 1.478 53.479 52.037 -0.060 0.000 0.620 187 A CB -0.581 18.470 19.000 0.085 0.000 0.822 187 A HN 0.321 nan 8.150 nan 0.000 0.443 188 I N -0.333 120.152 120.570 -0.141 0.000 2.252 188 I HA -0.258 3.914 4.170 0.004 0.000 0.245 188 I C 2.976 178.987 176.117 -0.177 0.000 1.102 188 I CA 0.994 62.223 61.300 -0.118 0.000 1.385 188 I CB -0.318 37.629 38.000 -0.089 0.000 1.064 188 I HN 0.363 nan 8.210 nan 0.000 0.414 189 A N 0.764 123.387 122.820 -0.328 0.000 1.902 189 A HA -0.180 4.143 4.320 0.004 0.000 0.217 189 A C 2.547 179.920 177.584 -0.353 0.000 1.181 189 A CA 1.899 53.668 52.037 -0.447 0.000 0.623 189 A CB -0.874 17.512 19.000 -1.023 0.000 0.818 189 A HN 0.428 nan 8.150 nan 0.000 0.443 190 A N -0.125 122.492 122.820 -0.338 0.000 1.877 190 A HA 0.134 4.457 4.320 0.004 0.000 0.216 190 A C 2.496 180.016 177.584 -0.107 0.000 1.186 190 A CA 2.187 54.105 52.037 -0.198 0.000 0.620 190 A CB -1.046 17.882 19.000 -0.120 0.000 0.822 190 A HN 1.125 nan 8.150 nan 0.000 0.443 191 A N -0.518 122.255 122.820 -0.078 0.000 2.015 191 A HA 0.230 4.552 4.320 0.004 0.000 0.219 191 A C 2.362 179.934 177.584 -0.020 0.000 1.163 191 A CA 1.848 53.864 52.037 -0.035 0.000 0.646 191 A CB -0.705 18.285 19.000 -0.017 0.000 0.806 191 A HN 1.004 nan 8.150 nan 0.000 0.448 192 A N -0.705 122.106 122.820 -0.016 0.000 1.970 192 A HA 0.227 4.549 4.320 0.004 0.000 0.216 192 A C 1.910 179.545 177.584 0.085 0.000 1.170 192 A CA 1.052 53.150 52.037 0.102 0.000 0.645 192 A CB -0.297 18.783 19.000 0.134 0.000 0.816 192 A HN 0.437 nan 8.150 nan 0.000 0.447 193 L N -1.129 120.062 121.223 -0.053 0.000 2.529 193 L HA 0.184 4.526 4.340 0.004 0.000 0.223 193 L C 0.843 177.637 176.870 -0.125 0.000 1.113 193 L CA 0.307 55.071 54.840 -0.126 0.000 0.861 193 L CB 0.344 42.278 42.059 -0.209 0.000 1.012 193 L HN 0.311 nan 8.230 nan 0.000 0.461 194 S N -0.486 115.157 115.700 -0.096 0.000 2.540 194 S HA 0.249 4.721 4.470 0.004 0.000 0.275 194 S C -0.457 174.102 174.600 -0.068 0.000 1.123 194 S CA -0.698 57.451 58.200 -0.085 0.000 0.907 194 S CB 1.559 64.716 63.200 -0.073 0.000 1.081 194 S HN 0.325 nan 8.310 nan 0.000 0.476 195 D N 3.308 123.667 120.400 -0.067 0.000 2.340 195 D HA 0.192 4.834 4.640 0.004 0.000 0.217 195 D C 1.260 177.537 176.300 -0.039 0.000 1.081 195 D CA -0.051 53.920 54.000 -0.049 0.000 0.842 195 D CB -0.132 40.637 40.800 -0.051 0.000 0.934 195 D HN 0.515 nan 8.370 nan 0.000 0.511 196 I N 0.644 121.184 120.570 -0.050 0.000 2.202 196 I HA -0.017 4.156 4.170 0.004 0.000 0.242 196 I C -1.066 175.029 176.117 -0.036 0.000 1.091 196 I CA 0.264 61.532 61.300 -0.054 0.000 1.368 196 I CB -1.208 36.745 38.000 -0.078 0.000 1.058 196 I HN 0.062 nan 8.210 nan 0.000 0.410 197 P HA -0.027 nan 4.420 nan 0.000 0.271 197 P C 0.032 177.330 177.300 -0.004 0.000 1.216 197 P CA 0.364 63.458 63.100 -0.011 0.000 0.776 197 P CB 1.159 32.858 31.700 -0.000 0.000 0.881 198 K N 2.038 122.440 120.400 0.003 0.000 2.202 198 K HA 0.079 4.401 4.320 0.004 0.000 0.201 198 K C 0.622 177.201 176.600 -0.035 0.000 1.051 198 K CA 0.663 56.947 56.287 -0.005 0.000 0.977 198 K CB 0.267 32.775 32.500 0.014 0.000 0.792 198 K HN 0.457 nan 8.250 nan 0.000 0.469 199 V N -1.957 117.951 119.914 -0.010 0.000 3.159 199 V HA 0.642 4.764 4.120 0.004 0.000 0.308 199 V C -1.034 175.121 176.094 0.100 0.000 1.190 199 V CA -1.034 61.286 62.300 0.032 0.000 1.037 199 V CB 2.098 33.920 31.823 -0.003 0.000 1.060 199 V HN -0.234 nan 8.190 nan 0.000 0.437 200 V N 1.454 121.462 119.914 0.158 0.000 2.709 200 V HA 0.721 4.843 4.120 0.004 0.000 0.308 200 V C -0.719 175.389 176.094 0.022 0.000 1.062 200 V CA -0.492 61.854 62.300 0.077 0.000 0.901 200 V CB 1.943 33.784 31.823 0.031 0.000 1.003 200 V HN 0.855 nan 8.190 nan 0.000 0.425 201 V N 3.197 123.103 119.914 -0.014 0.000 2.443 201 V HA 0.853 4.975 4.120 0.004 0.000 0.293 201 V C -0.018 176.063 176.094 -0.020 0.000 1.021 201 V CA -0.423 61.833 62.300 -0.072 0.000 0.848 201 V CB 1.704 33.487 31.823 -0.067 0.000 0.998 201 V HN 1.039 nan 8.190 nan 0.000 0.424 202 A N 3.278 126.083 122.820 -0.025 0.000 2.357 202 A HA 0.736 5.058 4.320 0.004 0.000 0.295 202 A C -0.854 176.623 177.584 -0.179 0.000 1.121 202 A CA -0.635 51.362 52.037 -0.066 0.000 0.742 202 A CB 0.718 19.684 19.000 -0.056 0.000 1.181 202 A HN 0.818 nan 8.150 nan 0.000 0.454 203 D N 2.391 122.599 120.400 -0.320 0.000 2.317 203 D HA 0.387 5.029 4.640 0.004 0.000 0.252 203 D C -0.312 175.424 176.300 -0.941 0.000 1.174 203 D CA 0.406 53.915 54.000 -0.818 0.000 0.866 203 D CB -0.001 40.131 40.800 -1.113 0.000 1.127 203 D HN 0.575 nan 8.370 nan 0.000 0.467 204 Y N 0.314 120.536 120.300 -0.130 0.000 3.027 204 Y HA -0.203 4.349 4.550 0.003 0.000 0.213 204 Y C -2.223 173.732 175.900 0.091 0.000 1.196 204 Y CA -1.353 56.743 58.100 -0.007 0.000 0.780 204 Y CB -2.170 36.316 38.460 0.043 0.000 1.183 204 Y HN 0.291 nan 8.280 nan 0.000 0.395 205 P HA -0.052 nan 4.420 nan 0.000 0.265 205 P C 0.062 177.531 177.300 0.280 0.000 1.193 205 P CA 0.381 63.577 63.100 0.161 0.000 0.765 205 P CB 0.975 32.713 31.700 0.063 0.000 0.823 206 Y N 4.633 124.996 120.300 0.105 0.000 2.453 206 Y HA 0.263 4.815 4.550 0.004 0.000 0.344 206 Y C 1.236 177.130 175.900 -0.010 0.000 1.323 206 Y CA -0.935 57.191 58.100 0.043 0.000 1.526 206 Y CB 0.095 38.541 38.460 -0.023 0.000 1.603 206 Y HN 0.281 nan 8.280 nan 0.000 0.563 207 L N 1.806 122.618 121.223 -0.685 0.000 3.660 207 L HA -0.245 4.097 4.340 0.004 0.000 0.440 207 L C -0.373 176.133 176.870 -0.607 0.000 1.262 207 L CA 0.969 55.392 54.840 -0.694 0.000 0.837 207 L CB -2.054 39.839 42.059 -0.277 0.000 1.689 207 L HN 0.451 nan 8.230 nan 0.000 0.890 208 S N 0.437 115.856 115.700 -0.467 0.000 2.557 208 S HA 0.608 5.080 4.470 0.004 0.000 0.291 208 S C 0.443 174.864 174.600 -0.299 0.000 1.116 208 S CA -0.169 57.855 58.200 -0.292 0.000 0.992 208 S CB 1.598 64.769 63.200 -0.048 0.000 1.028 208 S HN 0.498 nan 8.310 nan 0.000 0.484 209 N N 3.026 121.605 118.700 -0.202 0.000 2.714 209 N HA -0.169 4.573 4.740 0.004 0.000 0.253 209 N C 0.122 175.582 175.510 -0.083 0.000 1.024 209 N CA 0.747 53.752 53.050 -0.076 0.000 0.726 209 N CB -1.806 36.696 38.487 0.024 0.000 0.908 209 N HN 0.608 nan 8.380 nan 0.000 0.542 210 F N 0.488 120.454 119.950 0.027 0.000 2.087 210 F HA -0.234 4.295 4.527 0.004 0.000 0.299 210 F C 2.156 178.017 175.800 0.101 0.000 1.100 210 F CA 2.102 60.141 58.000 0.065 0.000 1.226 210 F CB -0.251 38.885 39.000 0.225 0.000 0.983 210 F HN 0.413 nan 8.300 nan 0.000 0.479 211 E N -0.612 119.719 120.200 0.219 0.000 2.153 211 E HA -0.231 4.122 4.350 0.004 0.000 0.194 211 E C 2.281 178.875 176.600 -0.010 0.000 0.988 211 E CA 1.043 57.411 56.400 -0.052 0.000 0.811 211 E CB -0.215 29.313 29.700 -0.286 0.000 0.746 211 E HN 0.385 nan 8.360 nan 0.000 0.466 212 R N 0.479 120.984 120.500 0.010 0.000 2.140 212 R HA 0.056 4.399 4.340 0.004 0.000 0.213 212 R C 2.253 178.529 176.300 -0.040 0.000 1.059 212 R CA 0.858 56.958 56.100 -0.001 0.000 1.000 212 R CB -0.036 30.289 30.300 0.042 0.000 0.910 212 R HN 0.101 nan 8.270 nan 0.000 0.455 213 A N 1.148 123.889 122.820 -0.132 0.000 1.892 213 A HA -0.175 4.147 4.320 0.004 0.000 0.218 213 A C 2.158 179.652 177.584 -0.149 0.000 1.188 213 A CA 2.022 53.845 52.037 -0.356 0.000 0.631 213 A CB -0.946 17.417 19.000 -1.061 0.000 0.822 213 A HN 0.331 nan 8.150 nan 0.000 0.447 214 V N -2.680 117.253 119.914 0.033 0.000 2.867 214 V HA -0.125 3.997 4.120 0.004 0.000 0.260 214 V C 1.158 177.338 176.094 0.144 0.000 1.099 214 V CA 2.394 64.794 62.300 0.166 0.000 1.122 214 V CB -0.663 31.363 31.823 0.338 0.000 0.708 214 V HN 0.377 nan 8.190 nan 0.000 0.490 215 D N -0.470 119.985 120.400 0.093 0.000 2.389 215 D HA 0.208 4.850 4.640 0.004 0.000 0.206 215 D C 1.757 178.096 176.300 0.064 0.000 1.055 215 D CA 0.722 54.768 54.000 0.077 0.000 0.856 215 D CB 1.184 42.011 40.800 0.046 0.000 0.957 215 D HN 0.474 nan 8.370 nan 0.000 0.509 216 V N 0.135 120.086 119.914 0.061 0.000 3.359 216 V HA 0.310 4.432 4.120 0.004 0.000 0.245 216 V C 0.991 177.200 176.094 0.192 0.000 1.247 216 V CA 0.107 62.466 62.300 0.099 0.000 1.145 216 V CB 0.261 32.101 31.823 0.030 0.000 0.906 216 V HN 0.097 nan 8.190 nan 0.000 0.464 217 A N 0.377 123.289 122.820 0.155 0.000 2.531 217 A HA 0.332 4.654 4.320 0.004 0.000 0.236 217 A C 0.700 178.368 177.584 0.141 0.000 1.062 217 A CA 0.518 52.673 52.037 0.198 0.000 0.760 217 A CB 0.088 19.239 19.000 0.253 0.000 0.995 217 A HN 0.441 nan 8.150 nan 0.000 0.501 218 L N 0.528 121.796 121.223 0.074 0.000 2.766 218 L HA 0.260 4.602 4.340 0.004 0.000 0.242 218 L C 0.528 177.399 176.870 0.001 0.000 1.136 218 L CA 0.326 55.169 54.840 0.004 0.000 0.933 218 L CB -0.082 41.906 42.059 -0.118 0.000 1.241 218 L HN 0.778 nan 8.230 nan 0.000 0.522 219 E N -0.787 119.427 120.200 0.023 0.000 2.456 219 E HA 0.329 4.681 4.350 0.004 0.000 0.276 219 E C -0.914 175.709 176.600 0.038 0.000 0.981 219 E CA -0.925 55.481 56.400 0.011 0.000 0.814 219 E CB 1.440 31.120 29.700 -0.033 0.000 1.382 219 E HN -0.115 nan 8.360 nan 0.000 0.459 220 Q N 1.382 121.194 119.800 0.020 0.000 2.492 220 Q HA 0.121 4.463 4.340 0.004 0.000 0.238 220 Q C -1.659 174.287 176.000 -0.091 0.000 1.045 220 Q CA -1.033 54.778 55.803 0.013 0.000 0.934 220 Q CB 0.203 28.963 28.738 0.037 0.000 1.276 220 Q HN 0.357 nan 8.270 nan 0.000 0.521 221 P HA 0.054 nan 4.420 nan 0.000 0.275 221 P C 0.449 177.792 177.300 0.072 0.000 1.310 221 P CA 0.239 63.257 63.100 -0.138 0.000 0.904 221 P CB 0.244 31.599 31.700 -0.575 0.000 1.381 222 Y N 1.300 121.723 120.300 0.205 0.000 2.207 222 Y HA -0.129 4.423 4.550 0.003 0.000 0.287 222 Y C 2.310 178.299 175.900 0.147 0.000 1.156 222 Y CA 1.211 59.458 58.100 0.244 0.000 1.182 222 Y CB -1.292 37.318 38.460 0.250 0.000 0.979 222 Y HN -0.131 nan 8.280 nan 0.000 0.521 223 L N -0.242 121.145 121.223 0.273 0.000 2.549 223 L HA -0.189 4.153 4.340 0.004 0.000 0.230 223 L C 1.921 178.859 176.870 0.114 0.000 1.162 223 L CA 0.967 55.911 54.840 0.172 0.000 0.834 223 L CB -0.539 41.599 42.059 0.132 0.000 0.947 223 L HN 0.307 nan 8.230 nan 0.000 0.452 224 E N 0.598 120.865 120.200 0.111 0.000 2.204 224 E HA -0.184 4.169 4.350 0.004 0.000 0.194 224 E C 2.249 178.853 176.600 0.008 0.000 0.989 224 E CA 0.929 57.373 56.400 0.072 0.000 0.824 224 E CB 0.022 29.776 29.700 0.091 0.000 0.756 224 E HN 0.554 nan 8.360 nan 0.000 0.477 225 I N 1.374 121.924 120.570 -0.032 0.000 2.252 225 I HA -0.261 3.911 4.170 0.004 0.000 0.245 225 I C 1.670 177.552 176.117 -0.392 0.000 1.102 225 I CA 0.910 62.037 61.300 -0.288 0.000 1.385 225 I CB -0.293 37.564 38.000 -0.239 0.000 1.064 225 I HN 0.071 nan 8.210 nan 0.000 0.414 226 N N 0.715 119.370 118.700 -0.076 0.000 2.120 226 N HA -0.149 4.593 4.740 0.004 0.000 0.188 226 N C 1.925 177.463 175.510 0.048 0.000 1.024 226 N CA 1.551 54.640 53.050 0.064 0.000 0.852 226 N CB -0.439 38.130 38.487 0.137 0.000 1.003 226 N HN 0.165 nan 8.380 nan 0.000 0.424 227 S N -0.153 115.566 115.700 0.033 0.000 2.382 227 S HA -0.164 4.309 4.470 0.004 0.000 0.228 227 S C 1.696 176.319 174.600 0.039 0.000 1.027 227 S CA 0.791 59.018 58.200 0.045 0.000 0.991 227 S CB -0.478 62.751 63.200 0.050 0.000 0.823 227 S HN 0.456 nan 8.310 nan 0.000 0.469 228 Y N 1.662 121.873 120.300 -0.148 0.000 2.145 228 Y HA -0.156 4.395 4.550 0.003 0.000 0.286 228 Y C 1.711 177.589 175.900 -0.036 0.000 1.145 228 Y CA 1.368 59.376 58.100 -0.153 0.000 1.148 228 Y CB -0.484 37.794 38.460 -0.304 0.000 0.981 228 Y HN 0.173 nan 8.280 nan 0.000 0.507 229 F N 0.313 120.278 119.950 0.025 0.000 2.293 229 F HA -0.074 4.455 4.527 0.003 0.000 0.300 229 F C 2.360 178.112 175.800 -0.080 0.000 1.086 229 F CA 1.171 59.133 58.000 -0.065 0.000 1.375 229 F CB -0.939 38.085 39.000 0.040 0.000 1.045 229 F HN 0.001 nan 8.300 nan 0.000 0.516 230 R N -0.007 120.570 120.500 0.128 0.000 2.115 230 R HA -0.066 4.277 4.340 0.004 0.000 0.230 230 R C 2.112 178.411 176.300 -0.002 0.000 1.111 230 R CA 1.068 57.206 56.100 0.063 0.000 0.976 230 R CB -0.220 30.113 30.300 0.054 0.000 0.870 230 R HN 0.225 nan 8.270 nan 0.000 0.445 231 R N -0.181 120.286 120.500 -0.056 0.000 2.240 231 R HA 0.101 4.444 4.340 0.004 0.000 0.203 231 R C 0.086 176.299 176.300 -0.145 0.000 1.011 231 R CA 0.524 56.567 56.100 -0.096 0.000 1.007 231 R CB 0.241 30.479 30.300 -0.104 0.000 0.911 231 R HN 0.192 nan 8.270 nan 0.000 0.468 232 N N 0.485 119.064 118.700 -0.202 0.000 2.762 232 N HA 0.034 4.776 4.740 0.004 0.000 0.252 232 N C -0.204 175.252 175.510 -0.090 0.000 1.269 232 N CA -0.032 52.899 53.050 -0.197 0.000 0.799 232 N CB 1.865 40.113 38.487 -0.399 0.000 1.173 232 N HN 0.052 nan 8.380 nan 0.000 0.516 233 S N -0.880 114.791 115.700 -0.050 0.000 2.555 233 S HA -0.115 4.357 4.470 0.004 0.000 0.230 233 S C 0.646 175.225 174.600 -0.035 0.000 0.978 233 S CA 0.219 58.403 58.200 -0.027 0.000 0.934 233 S CB -0.045 63.145 63.200 -0.018 0.000 0.766 233 S HN 0.431 nan 8.310 nan 0.000 0.533 234 D N 3.419 123.798 120.400 -0.034 0.000 2.502 234 D HA 0.120 4.762 4.640 0.004 0.000 0.249 234 D C -1.565 174.712 176.300 -0.039 0.000 1.188 234 D CA -1.801 52.183 54.000 -0.027 0.000 0.890 234 D CB 1.050 41.841 40.800 -0.015 0.000 1.140 234 D HN 0.050 nan 8.370 nan 0.000 0.505 235 P HA -0.156 nan 4.420 nan 0.000 0.216 235 P C 1.085 178.358 177.300 -0.045 0.000 1.150 235 P CA 1.134 64.200 63.100 -0.058 0.000 0.837 235 P CB 0.268 31.944 31.700 -0.040 0.000 0.786 236 K N -0.660 119.730 120.400 -0.017 0.000 2.283 236 K HA -0.013 4.309 4.320 0.004 0.000 0.202 236 K C 1.931 178.543 176.600 0.021 0.000 1.048 236 K CA 0.719 57.008 56.287 0.003 0.000 0.948 236 K CB -1.118 31.388 32.500 0.010 0.000 0.742 236 K HN 0.127 nan 8.250 nan 0.000 0.458 237 V N 1.169 121.097 119.914 0.024 0.000 2.453 237 V HA -0.188 3.934 4.120 0.004 0.000 0.247 237 V C 2.420 178.577 176.094 0.106 0.000 1.048 237 V CA 1.623 63.978 62.300 0.092 0.000 1.049 237 V CB -0.271 31.614 31.823 0.104 0.000 0.672 237 V HN 0.398 nan 8.190 nan 0.000 0.457 238 E N 0.514 120.658 120.200 -0.093 0.000 2.072 238 E HA -0.284 4.068 4.350 0.004 0.000 0.191 238 E C 2.214 178.792 176.600 -0.037 0.000 0.985 238 E CA 1.590 57.749 56.400 -0.402 0.000 0.801 238 E CB -0.019 29.250 29.700 -0.719 0.000 0.750 238 E HN 0.868 nan 8.360 nan 0.000 0.452 239 E N 0.520 120.737 120.200 0.028 0.000 2.106 239 E HA -0.246 4.106 4.350 0.004 0.000 0.192 239 E C 2.059 178.730 176.600 0.118 0.000 0.984 239 E CA 1.356 57.822 56.400 0.110 0.000 0.806 239 E CB -0.146 29.585 29.700 0.052 0.000 0.750 239 E HN -0.051 nan 8.360 nan 0.000 0.458 240 K N 1.190 121.639 120.400 0.082 0.000 2.057 240 K HA -0.041 4.281 4.320 0.004 0.000 0.207 240 K C 2.069 178.705 176.600 0.060 0.000 1.049 240 K CA 1.628 57.959 56.287 0.072 0.000 0.931 240 K CB -0.676 31.864 32.500 0.067 0.000 0.714 240 K HN 0.257 nan 8.250 nan 0.000 0.440 241 A N -0.188 122.671 122.820 0.065 0.000 1.883 241 A HA -0.117 4.205 4.320 0.004 0.000 0.217 241 A C 2.171 179.675 177.584 -0.132 0.000 1.186 241 A CA 1.653 53.659 52.037 -0.050 0.000 0.624 241 A CB -0.972 18.070 19.000 0.069 0.000 0.822 241 A HN 0.395 nan 8.150 nan 0.000 0.444 242 F N -0.348 119.643 119.950 0.068 0.000 2.293 242 F HA -0.086 4.443 4.527 0.003 0.000 0.300 242 F C 2.396 178.182 175.800 -0.023 0.000 1.086 242 F CA 1.289 59.298 58.000 0.015 0.000 1.375 242 F CB 0.014 39.042 39.000 0.047 0.000 1.045 242 F HN 0.358 nan 8.300 nan 0.000 0.516 243 E N 0.074 120.369 120.200 0.158 0.000 2.047 243 E HA -0.171 4.181 4.350 0.004 0.000 0.191 243 E C 2.023 178.698 176.600 0.125 0.000 0.987 243 E CA 1.747 58.204 56.400 0.096 0.000 0.799 243 E CB -0.030 29.727 29.700 0.094 0.000 0.752 243 E HN 0.253 nan 8.360 nan 0.000 0.449 244 T N 1.735 116.340 114.554 0.085 0.000 2.674 244 T HA -0.144 4.209 4.350 0.004 0.000 0.265 244 T C 1.943 176.720 174.700 0.129 0.000 1.039 244 T CA 1.166 63.321 62.100 0.090 0.000 1.150 244 T CB -0.266 68.519 68.868 -0.138 0.000 0.864 244 T HN 0.155 nan 8.240 nan 0.000 0.427 245 L N 1.785 122.927 121.223 -0.135 0.000 2.127 245 L HA -0.143 4.199 4.340 0.004 0.000 0.211 245 L C 2.890 179.862 176.870 0.169 0.000 1.089 245 L CA 1.421 56.129 54.840 -0.220 0.000 0.757 245 L CB -0.920 40.715 42.059 -0.707 0.000 0.899 245 L HN 0.412 nan 8.230 nan 0.000 0.434 246 S N -0.878 114.893 115.700 0.117 0.000 2.419 246 S HA -0.230 4.242 4.470 0.004 0.000 0.235 246 S C 1.826 176.472 174.600 0.076 0.000 1.019 246 S CA 0.980 59.221 58.200 0.068 0.000 0.982 246 S CB -0.755 62.375 63.200 -0.117 0.000 0.789 246 S HN 0.443 nan 8.310 nan 0.000 0.490 247 Y N 0.638 120.935 120.300 -0.005 0.000 2.497 247 Y HA 0.177 4.729 4.550 0.003 0.000 0.292 247 Y C 1.214 176.989 175.900 -0.208 0.000 1.137 247 Y CA 0.620 58.563 58.100 -0.262 0.000 1.285 247 Y CB -0.339 37.448 38.460 -1.123 0.000 0.991 247 Y HN 0.359 nan 8.280 nan 0.000 0.556 248 F N -1.946 118.326 119.950 0.536 0.000 2.706 248 F HA 0.162 4.691 4.527 0.003 0.000 0.313 248 F C 0.579 176.715 175.800 0.560 0.000 1.096 248 F CA -0.761 57.579 58.000 0.567 0.000 1.219 248 F CB 0.248 39.446 39.000 0.330 0.000 1.051 248 F HN -0.238 nan 8.300 nan 0.000 0.568 249 D N 1.892 122.661 120.400 0.614 0.000 2.425 249 D HA 0.050 4.692 4.640 0.004 0.000 0.247 249 D C 1.405 177.798 176.300 0.155 0.000 1.147 249 D CA 0.314 54.547 54.000 0.389 0.000 0.879 249 D CB 1.139 42.136 40.800 0.329 0.000 1.179 249 D HN 0.179 nan 8.370 nan 0.000 0.456 250 L N 4.421 125.670 121.223 0.044 0.000 2.187 250 L HA -0.192 4.151 4.340 0.004 0.000 0.213 250 L C 2.287 179.093 176.870 -0.107 0.000 1.100 250 L CA 0.838 55.666 54.840 -0.020 0.000 0.765 250 L CB -0.482 41.559 42.059 -0.029 0.000 0.904 250 L HN 0.624 nan 8.230 nan 0.000 0.437 251 I N -2.996 117.477 120.570 -0.162 0.000 2.756 251 I HA -0.168 4.004 4.170 0.004 0.000 0.262 251 I C 1.710 177.485 176.117 -0.570 0.000 1.225 251 I CA 1.297 62.376 61.300 -0.369 0.000 1.472 251 I CB -0.366 37.398 38.000 -0.394 0.000 1.094 251 I HN 0.235 nan 8.210 nan 0.000 0.454 252 N N 1.033 119.480 118.700 -0.423 0.000 2.388 252 N HA 0.196 4.938 4.740 0.004 0.000 0.176 252 N C 1.759 176.872 175.510 -0.662 0.000 1.062 252 N CA 0.712 53.376 53.050 -0.644 0.000 0.895 252 N CB 0.420 38.451 38.487 -0.761 0.000 1.018 252 N HN 0.415 nan 8.380 nan 0.000 0.456 253 L N 0.393 121.417 121.223 -0.331 0.000 2.354 253 L HA 0.242 4.584 4.340 0.004 0.000 0.212 253 L C 2.313 179.053 176.870 -0.218 0.000 1.091 253 L CA 0.227 54.891 54.840 -0.295 0.000 0.828 253 L CB -0.250 41.765 42.059 -0.073 0.000 0.973 253 L HN -0.016 nan 8.230 nan 0.000 0.461 254 A N 0.860 123.582 122.820 -0.163 0.000 1.927 254 A HA -0.235 4.087 4.320 0.004 0.000 0.220 254 A C 2.338 179.894 177.584 -0.046 0.000 1.185 254 A CA 2.021 54.012 52.037 -0.076 0.000 0.639 254 A CB -1.370 17.605 19.000 -0.042 0.000 0.820 254 A HN 0.445 nan 8.150 nan 0.000 0.451 255 G N -2.252 106.481 108.800 -0.111 0.000 2.479 255 G HA2 -0.222 3.740 3.960 0.004 0.000 0.220 255 G HA3 -0.222 3.740 3.960 0.004 0.000 0.220 255 G C 1.130 176.120 174.900 0.150 0.000 1.115 255 G CA 0.897 45.979 45.100 -0.030 0.000 0.757 255 G HN 0.631 nan 8.290 nan 0.000 0.560 256 W N 0.373 121.661 121.300 -0.020 0.000 2.905 256 W HA 0.322 4.984 4.660 0.003 0.000 0.251 256 W C 0.551 177.051 176.519 -0.033 0.000 1.305 256 W CA -1.063 56.272 57.345 -0.016 0.000 1.465 256 W CB -0.643 28.811 29.460 -0.008 0.000 1.122 256 W HN -0.177 nan 8.180 nan 0.000 0.659 257 V N 3.175 123.191 119.914 0.170 0.000 2.479 257 V HA -0.007 4.116 4.120 0.004 0.000 0.281 257 V C 1.153 177.278 176.094 0.052 0.000 1.031 257 V CA 0.358 62.706 62.300 0.080 0.000 1.038 257 V CB 0.908 32.753 31.823 0.037 0.000 0.981 257 V HN -0.098 nan 8.190 nan 0.000 0.478 258 K N 2.761 123.181 120.400 0.033 0.000 2.380 258 K HA 0.211 4.533 4.320 0.004 0.000 0.198 258 K C 0.481 177.085 176.600 0.007 0.000 1.070 258 K CA 0.026 56.324 56.287 0.018 0.000 1.040 258 K CB 0.584 33.089 32.500 0.008 0.000 0.903 258 K HN 0.664 nan 8.250 nan 0.000 0.549 259 Q N 1.172 120.976 119.800 0.006 0.000 2.306 259 Q HA 0.228 4.570 4.340 0.004 0.000 0.241 259 Q C -2.523 173.482 176.000 0.009 0.000 0.948 259 Q CA -1.889 53.911 55.803 -0.004 0.000 0.886 259 Q CB 0.148 28.884 28.738 -0.002 0.000 1.227 259 Q HN -0.133 nan 8.270 nan 0.000 0.457 260 P HA 0.027 nan 4.420 nan 0.000 0.268 260 P C -1.032 176.375 177.300 0.178 0.000 1.204 260 P CA 0.240 63.366 63.100 0.043 0.000 0.768 260 P CB 0.744 32.346 31.700 -0.164 0.000 0.842 261 T N 3.628 118.273 114.554 0.152 0.000 2.876 261 T HA 0.554 4.906 4.350 0.004 0.000 0.289 261 T C -0.992 173.651 174.700 -0.095 0.000 1.014 261 T CA -0.393 61.737 62.100 0.051 0.000 0.986 261 T CB 0.918 69.807 68.868 0.035 0.000 1.021 261 T HN 0.113 nan 8.240 nan 0.000 0.458 262 L N 3.641 124.651 121.223 -0.354 0.000 2.349 262 L HA 0.754 5.096 4.340 0.004 0.000 0.278 262 L C -1.127 175.672 176.870 -0.118 0.000 0.996 262 L CA -0.431 54.170 54.840 -0.397 0.000 0.825 262 L CB 1.165 42.611 42.059 -1.021 0.000 1.243 262 L HN 0.708 nan 8.230 nan 0.000 0.412 263 M N 3.658 123.220 119.600 -0.062 0.000 2.644 263 M HA 0.881 5.364 4.480 0.004 0.000 0.304 263 M C -0.800 175.304 176.300 -0.328 0.000 1.215 263 M CA -0.698 54.514 55.300 -0.146 0.000 0.871 263 M CB 2.387 34.890 32.600 -0.161 0.000 1.740 263 M HN 0.718 nan 8.290 nan 0.000 0.464 264 A N 1.750 124.214 122.820 -0.593 0.000 2.475 264 A HA 0.946 5.269 4.320 0.004 0.000 0.301 264 A C -1.820 175.570 177.584 -0.323 0.000 1.059 264 A CA -0.555 51.039 52.037 -0.738 0.000 0.710 264 A CB 1.757 19.641 19.000 -1.860 0.000 1.288 264 A HN 0.721 nan 8.150 nan 0.000 0.408 265 I N 0.450 120.953 120.570 -0.112 0.000 2.680 265 I HA 0.636 4.808 4.170 0.004 0.000 0.291 265 I C 0.022 176.254 176.117 0.192 0.000 1.244 265 I CA -0.069 61.277 61.300 0.075 0.000 1.042 265 I CB 2.004 39.997 38.000 -0.013 0.000 1.277 265 I HN 0.901 nan 8.210 nan 0.000 0.423 266 G N 6.568 115.511 108.800 0.239 0.000 2.343 266 G HA2 0.481 4.443 3.960 0.004 0.000 0.319 266 G HA3 0.481 4.443 3.960 0.004 0.000 0.319 266 G C 0.437 175.464 174.900 0.213 0.000 1.126 266 G CA -0.544 44.715 45.100 0.264 0.000 0.889 266 G HN 0.736 nan 8.290 nan 0.000 0.457 267 L N 2.166 123.492 121.223 0.172 0.000 2.549 267 L HA 0.064 4.406 4.340 0.004 0.000 0.229 267 L C 1.780 178.762 176.870 0.186 0.000 1.158 267 L CA 0.777 55.694 54.840 0.128 0.000 0.842 267 L CB -0.183 41.898 42.059 0.036 0.000 0.952 267 L HN 0.745 nan 8.230 nan 0.000 0.452 268 I N -4.866 115.829 120.570 0.207 0.000 3.927 268 I HA 0.240 4.412 4.170 0.004 0.000 0.332 268 I C 0.202 176.450 176.117 0.218 0.000 1.485 268 I CA -0.498 60.949 61.300 0.245 0.000 1.131 268 I CB 0.026 38.098 38.000 0.121 0.000 1.092 268 I HN -0.115 nan 8.210 nan 0.000 0.410 269 D N 3.027 123.586 120.400 0.265 0.000 2.382 269 D HA 0.050 4.692 4.640 0.004 0.000 0.259 269 D C 0.486 176.918 176.300 0.221 0.000 1.224 269 D CA 0.354 54.469 54.000 0.193 0.000 0.894 269 D CB 1.195 42.111 40.800 0.193 0.000 1.127 269 D HN 0.377 nan 8.370 nan 0.000 0.487 270 K N 3.165 123.565 120.400 0.001 0.000 2.353 270 K HA 0.199 4.521 4.320 0.004 0.000 0.195 270 K C 1.511 178.102 176.600 -0.014 0.000 1.031 270 K CA 0.015 56.229 56.287 -0.121 0.000 1.079 270 K CB 0.910 33.214 32.500 -0.326 0.000 0.857 270 K HN 0.447 nan 8.250 nan 0.000 0.535 271 I N 0.616 121.136 120.570 -0.082 0.000 2.512 271 I HA -0.083 4.089 4.170 0.004 0.000 0.247 271 I C 0.723 176.840 176.117 0.001 0.000 1.094 271 I CA 0.799 61.972 61.300 -0.212 0.000 1.427 271 I CB 0.283 37.821 38.000 -0.771 0.000 1.149 271 I HN 0.024 nan 8.210 nan 0.000 0.438 272 T N 0.011 114.594 114.554 0.048 0.000 3.253 272 T HA 0.418 4.771 4.350 0.004 0.000 0.391 272 T C -2.563 172.334 174.700 0.328 0.000 1.527 272 T CA -2.060 60.245 62.100 0.342 0.000 1.268 272 T CB 0.438 69.558 68.868 0.420 0.000 1.126 272 T HN -0.181 nan 8.240 nan 0.000 0.620 273 P HA 0.051 nan 4.420 nan 0.000 0.263 273 P C -1.715 175.706 177.300 0.201 0.000 1.175 273 P CA -0.897 62.374 63.100 0.285 0.000 0.761 273 P CB 0.230 32.055 31.700 0.208 0.000 0.794 274 P HA -0.283 nan 4.420 nan 0.000 0.216 274 P C 1.574 179.026 177.300 0.254 0.000 1.157 274 P CA 2.149 65.375 63.100 0.210 0.000 0.880 274 P CB -0.332 31.418 31.700 0.082 0.000 0.791 275 S N -1.114 114.606 115.700 0.033 0.000 2.383 275 S HA -0.204 4.268 4.470 0.004 0.000 0.229 275 S C 2.002 176.770 174.600 0.281 0.000 1.030 275 S CA 2.146 60.361 58.200 0.026 0.000 1.002 275 S CB -2.201 60.796 63.200 -0.337 0.000 0.829 275 S HN 0.339 nan 8.310 nan 0.000 0.467 276 T N -0.200 114.475 114.554 0.202 0.000 2.867 276 T HA 0.064 4.416 4.350 0.004 0.000 0.268 276 T C 1.759 176.593 174.700 0.224 0.000 1.057 276 T CA 1.053 63.274 62.100 0.201 0.000 1.136 276 T CB -0.804 68.128 68.868 0.106 0.000 0.874 276 T HN 0.263 nan 8.240 nan 0.000 0.466 277 V N 0.111 120.176 119.914 0.252 0.000 2.407 277 V HA 0.080 4.202 4.120 0.004 0.000 0.245 277 V C 2.313 178.518 176.094 0.186 0.000 1.041 277 V CA 1.138 63.554 62.300 0.192 0.000 1.040 277 V CB -0.896 31.021 31.823 0.157 0.000 0.671 277 V HN 0.350 nan 8.190 nan 0.000 0.455 278 F N 1.018 121.051 119.950 0.140 0.000 2.216 278 F HA -0.135 4.394 4.527 0.003 0.000 0.300 278 F C 2.418 178.327 175.800 0.182 0.000 1.085 278 F CA 1.353 59.452 58.000 0.166 0.000 1.326 278 F CB -0.726 38.366 39.000 0.153 0.000 1.027 278 F HN 0.090 nan 8.300 nan 0.000 0.497 279 A N -0.009 123.024 122.820 0.355 0.000 1.883 279 A HA -0.151 4.171 4.320 0.004 0.000 0.217 279 A C 2.436 180.117 177.584 0.161 0.000 1.186 279 A CA 1.982 54.102 52.037 0.140 0.000 0.624 279 A CB -1.358 17.708 19.000 0.111 0.000 0.822 279 A HN 0.319 nan 8.150 nan 0.000 0.444 280 A N -1.547 121.365 122.820 0.154 0.000 1.877 280 A HA -0.107 4.215 4.320 0.004 0.000 0.216 280 A C 2.173 179.826 177.584 0.116 0.000 1.186 280 A CA 1.729 53.833 52.037 0.113 0.000 0.620 280 A CB -0.928 18.117 19.000 0.075 0.000 0.822 280 A HN 0.756 nan 8.150 nan 0.000 0.443 281 Y N 1.547 121.837 120.300 -0.017 0.000 2.128 281 Y HA -0.228 4.325 4.550 0.004 0.000 0.284 281 Y C 1.910 177.782 175.900 -0.047 0.000 1.154 281 Y CA 2.198 60.260 58.100 -0.063 0.000 1.149 281 Y CB -0.294 38.070 38.460 -0.159 0.000 0.976 281 Y HN 0.321 nan 8.280 nan 0.000 0.505 282 N N -0.747 117.929 118.700 -0.039 0.000 2.573 282 N HA -0.144 4.599 4.740 0.004 0.000 0.187 282 N C 0.982 176.294 175.510 -0.330 0.000 1.107 282 N CA 0.959 53.884 53.050 -0.208 0.000 0.918 282 N CB -0.365 38.060 38.487 -0.103 0.000 0.966 282 N HN 0.549 nan 8.380 nan 0.000 0.448 283 H N -0.359 118.616 119.070 -0.159 0.000 2.586 283 H HA 0.250 4.808 4.556 0.004 0.000 0.273 283 H C 0.272 175.505 175.328 -0.159 0.000 0.997 283 H CA -0.140 55.815 56.048 -0.156 0.000 1.177 283 H CB 0.829 30.501 29.762 -0.150 0.000 1.471 283 H HN 0.087 nan 8.280 nan 0.000 0.538 284 L N 1.755 122.907 121.223 -0.119 0.000 2.349 284 L HA 0.112 4.454 4.340 0.004 0.000 0.275 284 L C 0.373 177.156 176.870 -0.145 0.000 1.115 284 L CA 0.071 54.833 54.840 -0.129 0.000 0.820 284 L CB 0.934 42.881 42.059 -0.188 0.000 1.135 284 L HN -0.050 nan 8.230 nan 0.000 0.445 285 E N 2.941 123.096 120.200 -0.075 0.000 2.683 285 E HA 0.341 4.693 4.350 0.004 0.000 0.224 285 E C -0.628 175.952 176.600 -0.035 0.000 1.046 285 E CA -0.061 56.304 56.400 -0.059 0.000 0.811 285 E CB 1.678 31.364 29.700 -0.025 0.000 1.296 285 E HN 0.634 nan 8.360 nan 0.000 0.421 286 T N 0.229 114.755 114.554 -0.046 0.000 2.663 286 T HA 0.020 4.372 4.350 0.004 0.000 0.305 286 T C -1.706 172.990 174.700 -0.007 0.000 1.660 286 T CA -0.731 61.359 62.100 -0.016 0.000 0.976 286 T CB 1.311 70.177 68.868 -0.003 0.000 1.705 286 T HN 0.175 nan 8.240 nan 0.000 0.494 287 D N 1.871 122.284 120.400 0.022 0.000 2.349 287 D HA 0.290 4.932 4.640 0.004 0.000 0.266 287 D C -0.054 176.295 176.300 0.081 0.000 1.293 287 D CA 0.426 54.460 54.000 0.057 0.000 0.926 287 D CB -0.068 40.774 40.800 0.070 0.000 1.090 287 D HN 0.667 nan 8.370 nan 0.000 0.502 288 K N 1.703 122.153 120.400 0.083 0.000 2.466 288 K HA 0.742 5.064 4.320 0.004 0.000 0.260 288 K C -1.416 175.313 176.600 0.215 0.000 1.011 288 K CA -1.072 55.293 56.287 0.131 0.000 0.871 288 K CB 2.008 34.536 32.500 0.046 0.000 1.404 288 K HN 0.095 nan 8.250 nan 0.000 0.450 289 D N 0.405 120.971 120.400 0.277 0.000 2.812 289 D HA 0.274 4.916 4.640 0.004 0.000 0.210 289 D C -2.220 174.052 176.300 -0.047 0.000 1.260 289 D CA -0.534 53.566 54.000 0.166 0.000 0.817 289 D CB 1.828 42.689 40.800 0.101 0.000 1.694 289 D HN 0.485 nan 8.370 nan 0.000 0.530 290 L N 3.239 124.234 121.223 -0.380 0.000 2.319 290 L HA 0.558 4.901 4.340 0.004 0.000 0.281 290 L C -0.989 175.627 176.870 -0.423 0.000 1.005 290 L CA -0.481 53.958 54.840 -0.668 0.000 0.828 290 L CB 1.078 42.237 42.059 -1.500 0.000 1.227 290 L HN 0.165 nan 8.230 nan 0.000 0.415 291 K N 4.680 124.900 120.400 -0.301 0.000 2.276 291 K HA 0.444 4.766 4.320 0.004 0.000 0.285 291 K C -0.971 175.327 176.600 -0.503 0.000 1.062 291 K CA -0.399 55.696 56.287 -0.321 0.000 0.918 291 K CB 1.704 34.182 32.500 -0.036 0.000 1.055 291 K HN 0.427 nan 8.250 nan 0.000 0.477 292 V N 4.803 124.395 119.914 -0.537 0.000 2.370 292 V HA 0.256 4.378 4.120 0.004 0.000 0.279 292 V C -0.868 174.911 176.094 -0.524 0.000 1.029 292 V CA -0.786 61.293 62.300 -0.368 0.000 0.870 292 V CB 0.461 32.209 31.823 -0.126 0.000 0.984 292 V HN 0.504 nan 8.190 nan 0.000 0.451 293 Y N 4.396 124.716 120.300 0.032 0.000 2.575 293 Y HA 0.425 4.977 4.550 0.003 0.000 0.326 293 Y C 1.121 177.084 175.900 0.104 0.000 0.979 293 Y CA -0.880 57.285 58.100 0.109 0.000 1.286 293 Y CB 1.173 39.711 38.460 0.131 0.000 1.093 293 Y HN 0.611 nan 8.280 nan 0.000 0.501 294 R N 1.478 122.011 120.500 0.055 0.000 2.096 294 R HA -0.217 4.125 4.340 0.004 0.000 0.240 294 R C 0.388 176.503 176.300 -0.308 0.000 1.139 294 R CA 2.082 58.043 56.100 -0.231 0.000 0.952 294 R CB -0.537 29.419 30.300 -0.574 0.000 0.854 294 R HN 0.677 nan 8.270 nan 0.000 0.436 295 Y N -1.290 119.110 120.300 0.167 0.000 2.461 295 Y HA 0.293 4.845 4.550 0.004 0.000 0.277 295 Y C -0.255 175.499 175.900 -0.244 0.000 1.182 295 Y CA -0.432 57.642 58.100 -0.042 0.000 1.276 295 Y CB 0.036 38.411 38.460 -0.142 0.000 1.087 295 Y HN -0.119 nan 8.280 nan 0.000 0.519 296 F N -1.020 119.028 119.950 0.163 0.000 2.556 296 F HA 0.698 5.227 4.527 0.004 0.000 0.327 296 F C 0.957 176.803 175.800 0.077 0.000 1.059 296 F CA -0.998 57.066 58.000 0.106 0.000 0.953 296 F CB 1.340 40.375 39.000 0.058 0.000 1.227 296 F HN -0.120 nan 8.300 nan 0.000 0.478 297 G N -1.041 107.895 108.800 0.228 0.000 3.175 297 G HA2 0.161 4.123 3.960 0.004 0.000 0.153 297 G HA3 0.161 4.123 3.960 0.004 0.000 0.153 297 G C -1.329 173.566 174.900 -0.008 0.000 1.216 297 G CA -0.431 44.740 45.100 0.118 0.000 0.943 297 G HN 0.587 nan 8.290 nan 0.000 0.611 298 H N 1.410 120.363 119.070 -0.195 0.000 3.092 298 H HA 0.388 4.946 4.556 0.003 0.000 0.263 298 H C 0.249 175.434 175.328 -0.240 0.000 1.611 298 H CA 0.349 56.116 56.048 -0.469 0.000 1.457 298 H CB -0.584 28.998 29.762 -0.300 0.000 1.731 298 H HN 0.553 nan 8.280 nan 0.000 0.532 299 E N 2.113 122.176 120.200 -0.229 0.000 2.442 299 E HA 0.072 4.424 4.350 0.004 0.000 0.278 299 E C -1.245 175.479 176.600 0.206 0.000 1.082 299 E CA -1.136 55.309 56.400 0.075 0.000 0.861 299 E CB 0.518 30.321 29.700 0.171 0.000 1.462 299 E HN 0.185 nan 8.360 nan 0.000 0.458 300 F N 1.931 121.941 119.950 0.101 0.000 2.543 300 F HA 0.357 4.886 4.527 0.003 0.000 0.375 300 F C -0.434 175.333 175.800 -0.054 0.000 1.075 300 F CA -0.123 57.913 58.000 0.060 0.000 1.225 300 F CB 0.300 39.327 39.000 0.045 0.000 1.099 300 F HN 0.302 nan 8.300 nan 0.000 0.561 301 I N 9.907 129.945 120.570 -0.887 0.000 2.371 301 I HA 0.195 4.367 4.170 0.004 0.000 0.282 301 I C -1.735 173.601 176.117 -1.303 0.000 1.031 301 I CA -1.844 58.741 61.300 -1.193 0.000 1.180 301 I CB 1.236 38.568 38.000 -1.113 0.000 1.336 301 I HN 0.502 nan 8.210 nan 0.000 0.467 302 P HA -0.286 nan 4.420 nan 0.000 0.215 302 P C 1.605 178.656 177.300 -0.414 0.000 1.163 302 P CA 1.656 64.362 63.100 -0.658 0.000 0.894 302 P CB 0.309 31.875 31.700 -0.222 0.000 0.791 303 A N -1.595 120.984 122.820 -0.401 0.000 1.940 303 A HA -0.217 4.105 4.320 0.004 0.000 0.219 303 A C 2.105 179.616 177.584 -0.122 0.000 1.176 303 A CA 1.517 53.448 52.037 -0.176 0.000 0.631 303 A CB -1.829 17.153 19.000 -0.030 0.000 0.814 303 A HN 0.174 nan 8.150 nan 0.000 0.446 304 F N 0.241 119.896 119.950 -0.491 0.000 2.325 304 F HA -0.057 4.472 4.527 0.003 0.000 0.299 304 F C 2.237 177.937 175.800 -0.168 0.000 1.090 304 F CA 1.713 59.556 58.000 -0.261 0.000 1.392 304 F CB -0.238 38.521 39.000 -0.401 0.000 1.053 304 F HN 0.300 nan 8.300 nan 0.000 0.521 305 Q N 0.050 119.688 119.800 -0.271 0.000 2.124 305 Q HA -0.136 4.206 4.340 0.004 0.000 0.202 305 Q C 2.019 177.928 176.000 -0.151 0.000 0.977 305 Q CA 2.455 58.154 55.803 -0.172 0.000 0.850 305 Q CB -0.654 28.089 28.738 0.008 0.000 0.901 305 Q HN 0.357 nan 8.270 nan 0.000 0.429 306 T N 0.849 115.333 114.554 -0.117 0.000 2.777 306 T HA -0.103 4.249 4.350 0.004 0.000 0.266 306 T C 1.340 175.994 174.700 -0.076 0.000 1.040 306 T CA 1.272 63.340 62.100 -0.053 0.000 1.141 306 T CB -0.159 68.700 68.868 -0.014 0.000 0.868 306 T HN 0.322 nan 8.240 nan 0.000 0.444 307 E N 1.395 121.501 120.200 -0.158 0.000 2.051 307 E HA -0.136 4.216 4.350 0.004 0.000 0.192 307 E C 2.182 178.651 176.600 -0.218 0.000 0.991 307 E CA 1.032 57.331 56.400 -0.168 0.000 0.799 307 E CB -0.274 29.296 29.700 -0.217 0.000 0.748 307 E HN 0.479 nan 8.360 nan 0.000 0.449 308 K N 0.880 121.000 120.400 -0.467 0.000 2.009 308 K HA -0.123 4.200 4.320 0.004 0.000 0.210 308 K C 2.405 179.027 176.600 0.037 0.000 1.049 308 K CA 1.005 57.107 56.287 -0.309 0.000 0.929 308 K CB -0.166 32.104 32.500 -0.384 0.000 0.714 308 K HN 0.040 nan 8.250 nan 0.000 0.440 309 L N 0.451 121.704 121.223 0.049 0.000 2.046 309 L HA -0.179 4.163 4.340 0.004 0.000 0.208 309 L C 2.581 179.553 176.870 0.170 0.000 1.077 309 L CA 1.092 56.024 54.840 0.154 0.000 0.747 309 L CB -0.360 41.766 42.059 0.112 0.000 0.896 309 L HN 0.216 nan 8.230 nan 0.000 0.432 310 S N -0.511 115.259 115.700 0.116 0.000 2.368 310 S HA -0.189 4.283 4.470 0.004 0.000 0.225 310 S C 1.793 176.476 174.600 0.138 0.000 1.030 310 S CA 1.321 59.586 58.200 0.108 0.000 0.999 310 S CB -0.300 62.947 63.200 0.079 0.000 0.844 310 S HN 0.380 nan 8.310 nan 0.000 0.459 311 F N 2.108 122.074 119.950 0.027 0.000 2.102 311 F HA -0.069 4.460 4.527 0.003 0.000 0.298 311 F C 1.772 177.660 175.800 0.146 0.000 1.105 311 F CA 1.367 59.415 58.000 0.080 0.000 1.239 311 F CB -0.310 38.730 39.000 0.066 0.000 0.991 311 F HN 0.103 nan 8.300 nan 0.000 0.474 312 L N -0.021 121.372 121.223 0.283 0.000 2.093 312 L HA -0.220 4.122 4.340 0.004 0.000 0.208 312 L C 2.617 179.616 176.870 0.214 0.000 1.085 312 L CA 1.646 56.607 54.840 0.202 0.000 0.755 312 L CB -0.909 41.251 42.059 0.169 0.000 0.904 312 L HN 0.282 nan 8.230 nan 0.000 0.435 313 Q N 0.649 120.578 119.800 0.214 0.000 2.084 313 Q HA -0.276 4.066 4.340 0.004 0.000 0.202 313 Q C 2.290 178.302 176.000 0.019 0.000 0.978 313 Q CA 1.829 57.726 55.803 0.157 0.000 0.844 313 Q CB 0.034 28.852 28.738 0.133 0.000 0.898 313 Q HN 0.351 nan 8.270 nan 0.000 0.426 314 K N -0.811 119.536 120.400 -0.089 0.000 2.026 314 K HA -0.197 4.125 4.320 0.004 0.000 0.208 314 K C 1.706 178.102 176.600 -0.341 0.000 1.048 314 K CA 1.616 57.750 56.287 -0.255 0.000 0.929 314 K CB -0.069 32.184 32.500 -0.412 0.000 0.713 314 K HN 0.402 nan 8.250 nan 0.000 0.439 315 H N -0.644 118.313 119.070 -0.187 0.000 2.562 315 H HA 0.110 4.668 4.556 0.004 0.000 0.267 315 H C 1.727 177.019 175.328 -0.060 0.000 0.959 315 H CA 0.836 56.778 56.048 -0.178 0.000 1.204 315 H CB 0.547 30.098 29.762 -0.351 0.000 1.430 315 H HN 0.217 nan 8.280 nan 0.000 0.545 316 L N -1.198 120.093 121.223 0.114 0.000 2.738 316 L HA 0.017 4.360 4.340 0.004 0.000 0.175 316 L C 2.041 178.978 176.870 0.112 0.000 1.125 316 L CA 0.022 54.956 54.840 0.157 0.000 0.857 316 L CB -0.139 42.097 42.059 0.295 0.000 1.300 316 L HN 0.008 nan 8.230 nan 0.000 0.499 317 L N 0.647 121.931 121.223 0.103 0.000 1.976 317 L HA -0.021 4.321 4.340 0.004 0.000 0.209 317 L C 1.125 177.991 176.870 -0.007 0.000 1.071 317 L CA 1.778 56.606 54.840 -0.020 0.000 0.746 317 L CB -0.247 41.776 42.059 -0.058 0.000 0.890 317 L HN 0.006 nan 8.230 nan 0.000 0.432 318 L N 0.000 121.224 121.223 0.002 0.000 2.949 318 L HA 0.000 4.342 4.340 0.004 0.000 0.249 318 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 318 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502