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_F 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 0.000 176.108 176.000 0.180 0.000 1.003 2 Q CA 0.000 55.861 55.803 0.097 0.000 1.022 2 Q CB 0.000 28.779 28.738 0.069 0.000 1.108 3 L N 3.820 125.131 121.223 0.147 0.000 2.543 3 L HA 0.106 4.446 4.340 -0.000 0.000 0.285 3 L C 0.919 177.939 176.870 0.250 0.000 1.236 3 L CA 1.405 56.336 54.840 0.152 0.000 0.871 3 L CB -0.874 41.203 42.059 0.030 0.000 1.121 3 L HN 0.925 nan 8.230 nan 0.000 0.501 4 F N -1.702 118.235 119.950 -0.021 0.000 2.801 4 F HA 0.324 4.851 4.527 -0.000 0.000 0.381 4 F C 0.525 176.303 175.800 -0.037 0.000 0.861 4 F CA -0.717 57.270 58.000 -0.022 0.000 1.039 4 F CB -0.202 38.793 39.000 -0.009 0.000 1.041 4 F HN 0.353 nan 8.300 nan 0.000 0.596 5 D N 1.768 121.526 120.400 -1.070 0.000 2.403 5 D HA 0.304 4.944 4.640 -0.000 0.000 0.278 5 D C 0.413 176.462 176.300 -0.418 0.000 1.230 5 D CA -0.161 53.362 54.000 -0.795 0.000 1.062 5 D CB 0.640 40.891 40.800 -0.915 0.000 1.119 5 D HN 0.121 nan 8.370 nan 0.000 0.557 6 L N 0.355 121.351 121.223 -0.377 0.000 2.482 6 L HA 0.072 4.412 4.340 -0.000 0.000 0.273 6 L C 1.074 177.777 176.870 -0.278 0.000 1.228 6 L CA -0.314 54.345 54.840 -0.302 0.000 0.827 6 L CB 0.142 41.995 42.059 -0.342 0.000 1.099 6 L HN 0.360 nan 8.230 nan 0.000 0.494 7 S N 0.949 116.520 115.700 -0.215 0.000 2.584 7 S HA 0.049 4.519 4.470 -0.000 0.000 0.270 7 S C 0.841 175.302 174.600 -0.232 0.000 1.346 7 S CA -0.713 57.377 58.200 -0.184 0.000 1.018 7 S CB 0.953 64.074 63.200 -0.131 0.000 0.899 7 S HN 0.556 nan 8.310 nan 0.000 0.542 8 L N 0.986 122.089 121.223 -0.200 0.000 2.043 8 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 8 L C 2.542 179.281 176.870 -0.219 0.000 1.075 8 L CA 2.196 56.900 54.840 -0.226 0.000 0.752 8 L CB -1.152 40.831 42.059 -0.126 0.000 0.891 8 L HN 1.003 nan 8.230 nan 0.000 0.432 9 E N -0.853 119.260 120.200 -0.145 0.000 2.110 9 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 9 E C 1.809 178.334 176.600 -0.125 0.000 0.988 9 E CA 1.249 57.586 56.400 -0.106 0.000 0.804 9 E CB 0.110 29.767 29.700 -0.073 0.000 0.745 9 E HN 0.556 nan 8.360 nan 0.000 0.458 10 E N 0.496 120.601 120.200 -0.159 0.000 2.112 10 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 10 E C 2.346 178.828 176.600 -0.197 0.000 0.979 10 E CA 0.338 56.650 56.400 -0.147 0.000 0.814 10 E CB -0.228 29.379 29.700 -0.155 0.000 0.762 10 E HN 0.350 nan 8.360 nan 0.000 0.460 11 L N 0.902 121.889 121.223 -0.393 0.000 2.042 11 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 11 L C 2.361 178.909 176.870 -0.537 0.000 1.076 11 L CA 1.361 55.772 54.840 -0.714 0.000 0.749 11 L CB -0.355 40.824 42.059 -1.466 0.000 0.893 11 L HN 0.051 nan 8.230 nan 0.000 0.432 12 K N 0.058 120.261 120.400 -0.327 0.000 2.209 12 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 12 K C 1.784 178.442 176.600 0.097 0.000 1.048 12 K CA 1.171 57.497 56.287 0.064 0.000 0.940 12 K CB -0.041 32.498 32.500 0.066 0.000 0.729 12 K HN 0.310 nan 8.250 nan 0.000 0.451 13 K N -0.326 120.090 120.400 0.026 0.000 2.367 13 K HA 0.014 4.334 4.320 -0.000 0.000 0.194 13 K C -0.189 176.448 176.600 0.062 0.000 1.027 13 K CA -0.262 56.044 56.287 0.032 0.000 1.075 13 K CB 0.294 32.797 32.500 0.005 0.000 0.845 13 K HN 0.009 nan 8.250 nan 0.000 0.529 14 Y N 3.034 123.304 120.300 -0.049 0.000 2.650 14 Y HA -0.007 4.543 4.550 -0.000 0.000 0.342 14 Y C -0.266 175.628 175.900 -0.009 0.000 1.110 14 Y CA 0.019 58.097 58.100 -0.035 0.000 1.438 14 Y CB 0.174 38.606 38.460 -0.048 0.000 1.181 14 Y HN -0.225 nan 8.280 nan 0.000 0.526 15 K N 9.278 129.376 120.400 -0.503 0.000 2.814 15 K HA 0.313 4.633 4.320 -0.000 0.000 0.205 15 K C -2.931 173.402 176.600 -0.444 0.000 1.093 15 K CA -1.725 54.252 56.287 -0.516 0.000 1.035 15 K CB 0.644 32.898 32.500 -0.411 0.000 1.220 15 K HN 0.414 nan 8.250 nan 0.000 0.576 16 P HA -0.051 nan 4.420 nan 0.000 0.267 16 P C -0.825 176.457 177.300 -0.030 0.000 1.200 16 P CA -0.129 62.812 63.100 -0.265 0.000 0.772 16 P CB 0.820 32.361 31.700 -0.266 0.000 0.855 17 K N 2.848 123.213 120.400 -0.059 0.000 2.448 17 K HA 0.016 4.336 4.320 -0.000 0.000 0.278 17 K C 0.360 176.897 176.600 -0.104 0.000 1.009 17 K CA -0.120 56.137 56.287 -0.050 0.000 0.995 17 K CB 0.291 32.754 32.500 -0.062 0.000 0.917 17 K HN 0.286 nan 8.250 nan 0.000 0.481 18 K N 1.880 122.194 120.400 -0.143 0.000 2.469 18 K HA -0.039 4.281 4.320 -0.000 0.000 0.274 18 K C 0.759 177.225 176.600 -0.223 0.000 0.983 18 K CA 0.663 56.785 56.287 -0.275 0.000 0.974 18 K CB 0.513 32.821 32.500 -0.320 0.000 0.913 18 K HN 0.776 nan 8.250 nan 0.000 0.493 19 T N -2.317 112.087 114.554 -0.250 0.000 3.085 19 T HA 0.222 4.572 4.350 -0.000 0.000 0.264 19 T C 0.505 175.057 174.700 -0.247 0.000 1.019 19 T CA -0.572 61.414 62.100 -0.191 0.000 0.910 19 T CB 0.407 69.202 68.868 -0.122 0.000 1.059 19 T HN 0.528 nan 8.240 nan 0.000 0.542 20 A N 2.025 124.622 122.820 -0.371 0.000 2.520 20 A HA 0.551 4.871 4.320 -0.000 0.000 0.245 20 A C 0.513 177.928 177.584 -0.281 0.000 1.072 20 A CA -0.304 51.450 52.037 -0.472 0.000 0.761 20 A CB 0.090 18.575 19.000 -0.858 0.000 1.004 20 A HN 0.399 nan 8.150 nan 0.000 0.499 21 R N 2.405 122.742 120.500 -0.272 0.000 2.637 21 R HA 0.348 4.688 4.340 -0.000 0.000 0.269 21 R C -1.674 174.624 176.300 -0.002 0.000 1.089 21 R CA -1.687 54.331 56.100 -0.138 0.000 1.177 21 R CB -0.242 29.962 30.300 -0.160 0.000 1.091 21 R HN 0.459 nan 8.270 nan 0.000 0.540 22 P HA -0.146 nan 4.420 nan 0.000 0.217 22 P C -0.023 177.364 177.300 0.145 0.000 1.148 22 P CA 1.373 64.520 63.100 0.077 0.000 0.828 22 P CB 0.146 31.881 31.700 0.058 0.000 0.783 23 D N -1.777 118.731 120.400 0.180 0.000 2.358 23 D HA -0.038 4.602 4.640 -0.000 0.000 0.224 23 D C 1.419 177.931 176.300 0.354 0.000 1.123 23 D CA -0.562 53.579 54.000 0.235 0.000 0.833 23 D CB -0.913 40.010 40.800 0.204 0.000 0.946 23 D HN 0.100 nan 8.370 nan 0.000 0.505 24 F N 3.018 123.073 119.950 0.176 0.000 2.025 24 F HA -0.305 4.222 4.527 -0.000 0.000 0.297 24 F C 2.439 178.508 175.800 0.448 0.000 1.132 24 F CA 2.804 60.938 58.000 0.223 0.000 1.191 24 F CB -0.455 38.569 39.000 0.039 0.000 0.963 24 F HN 0.089 nan 8.300 nan 0.000 0.481 25 S N -0.938 115.107 115.700 0.575 0.000 2.399 25 S HA -0.231 4.239 4.470 -0.000 0.000 0.231 25 S C 1.798 176.563 174.600 0.276 0.000 1.022 25 S CA 1.333 59.853 58.200 0.533 0.000 0.983 25 S CB -0.878 62.648 63.200 0.542 0.000 0.803 25 S HN 0.594 nan 8.310 nan 0.000 0.480 26 D N 0.867 121.400 120.400 0.222 0.000 2.117 26 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 26 D C 1.583 177.930 176.300 0.079 0.000 0.987 26 D CA 1.046 55.125 54.000 0.131 0.000 0.829 26 D CB -0.426 40.452 40.800 0.130 0.000 0.961 26 D HN 0.379 nan 8.370 nan 0.000 0.460 27 F N -0.445 119.464 119.950 -0.068 0.000 2.095 27 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 27 F C 1.687 177.272 175.800 -0.357 0.000 1.104 27 F CA 1.534 59.366 58.000 -0.279 0.000 1.232 27 F CB -0.734 37.997 39.000 -0.448 0.000 0.987 27 F HN 0.080 nan 8.300 nan 0.000 0.475 28 W N 0.836 121.943 121.300 -0.323 0.000 2.436 28 W HA -0.051 4.609 4.660 -0.000 0.000 0.284 28 W C 2.635 178.990 176.519 -0.273 0.000 1.225 28 W CA 1.036 58.153 57.345 -0.380 0.000 1.271 28 W CB -0.297 29.108 29.460 -0.090 0.000 1.114 28 W HN -0.065 nan 8.180 nan 0.000 0.559 29 K N 1.127 121.535 120.400 0.013 0.000 2.025 29 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 29 K C 1.791 178.347 176.600 -0.073 0.000 1.049 29 K CA 1.414 57.687 56.287 -0.024 0.000 0.933 29 K CB -0.107 32.386 32.500 -0.012 0.000 0.714 29 K HN 0.034 nan 8.250 nan 0.000 0.438 30 K N -0.005 120.320 120.400 -0.126 0.000 2.097 30 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 30 K C 2.202 178.697 176.600 -0.176 0.000 1.050 30 K CA 1.463 57.673 56.287 -0.128 0.000 0.938 30 K CB 0.000 32.430 32.500 -0.117 0.000 0.718 30 K HN 0.034 nan 8.250 nan 0.000 0.442 31 S N 1.506 116.992 115.700 -0.357 0.000 2.368 31 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 31 S C 1.895 176.413 174.600 -0.137 0.000 1.029 31 S CA 0.976 58.953 58.200 -0.372 0.000 0.988 31 S CB -0.176 62.586 63.200 -0.731 0.000 0.838 31 S HN 0.193 nan 8.310 nan 0.000 0.462 32 L N 1.059 122.247 121.223 -0.060 0.000 2.201 32 L HA -0.104 4.235 4.340 -0.000 0.000 0.212 32 L C 2.632 179.498 176.870 -0.007 0.000 1.105 32 L CA 1.155 55.991 54.840 -0.006 0.000 0.775 32 L CB -0.398 41.661 42.059 0.000 0.000 0.913 32 L HN 0.286 nan 8.230 nan 0.000 0.440 33 E N 0.720 120.908 120.200 -0.020 0.000 2.072 33 E HA -0.209 4.141 4.350 -0.000 0.000 0.190 33 E C 1.945 178.556 176.600 0.018 0.000 0.982 33 E CA 1.289 57.685 56.400 -0.007 0.000 0.803 33 E CB 0.019 29.710 29.700 -0.015 0.000 0.755 33 E HN 0.379 nan 8.360 nan 0.000 0.453 34 E N -0.229 119.996 120.200 0.041 0.000 2.153 34 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 34 E C 2.012 178.685 176.600 0.122 0.000 0.988 34 E CA 0.951 57.411 56.400 0.100 0.000 0.811 34 E CB -0.151 29.683 29.700 0.223 0.000 0.746 34 E HN 0.258 nan 8.360 nan 0.000 0.466 35 L N 1.357 122.659 121.223 0.133 0.000 2.027 35 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 35 L C 2.372 179.272 176.870 0.050 0.000 1.074 35 L CA 1.674 56.590 54.840 0.126 0.000 0.745 35 L CB -0.339 41.782 42.059 0.102 0.000 0.898 35 L HN -0.107 nan 8.230 nan 0.000 0.433 36 R N -0.744 119.772 120.500 0.028 0.000 2.159 36 R HA -0.237 4.103 4.340 -0.000 0.000 0.237 36 R C 2.220 178.524 176.300 0.007 0.000 1.131 36 R CA 1.679 57.784 56.100 0.008 0.000 0.982 36 R CB -0.202 30.097 30.300 -0.002 0.000 0.868 36 R HN 0.486 nan 8.270 nan 0.000 0.453 37 Q N -0.313 119.492 119.800 0.008 0.000 2.364 37 Q HA 0.005 4.345 4.340 -0.000 0.000 0.207 37 Q C -0.396 175.603 176.000 -0.000 0.000 0.970 37 Q CA 0.604 56.410 55.803 0.006 0.000 0.888 37 Q CB 0.451 29.191 28.738 0.004 0.000 0.951 37 Q HN 0.076 nan 8.270 nan 0.000 0.469 38 V N 1.987 121.884 119.914 -0.027 0.000 2.370 38 V HA 0.147 4.267 4.120 -0.000 0.000 0.279 38 V C -0.196 175.912 176.094 0.022 0.000 1.029 38 V CA -0.785 61.493 62.300 -0.036 0.000 0.870 38 V CB 1.548 33.278 31.823 -0.155 0.000 0.984 38 V HN 0.100 nan 8.190 nan 0.000 0.451 39 E N 2.959 123.190 120.200 0.053 0.000 2.344 39 E HA 0.228 4.578 4.350 -0.000 0.000 0.270 39 E C 1.103 177.738 176.600 0.058 0.000 1.021 39 E CA 0.316 56.742 56.400 0.045 0.000 0.887 39 E CB 1.633 31.360 29.700 0.046 0.000 0.997 39 E HN 0.738 nan 8.360 nan 0.000 0.429 40 A N 4.206 127.052 122.820 0.042 0.000 1.883 40 A HA -0.224 4.095 4.320 -0.000 0.000 0.217 40 A C 0.617 178.254 177.584 0.089 0.000 1.186 40 A CA 1.350 53.428 52.037 0.067 0.000 0.624 40 A CB -0.501 18.490 19.000 -0.014 0.000 0.822 40 A HN 0.855 nan 8.150 nan 0.000 0.444 41 E N -0.549 119.684 120.200 0.055 0.000 2.183 41 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 41 E C -2.147 174.498 176.600 0.076 0.000 1.364 41 E CA 0.292 56.726 56.400 0.057 0.000 0.700 41 E CB -1.615 28.119 29.700 0.056 0.000 1.106 41 E HN 0.651 nan 8.360 nan 0.000 0.347 42 P HA 0.005 nan 4.420 nan 0.000 0.272 42 P C -0.123 177.225 177.300 0.079 0.000 1.223 42 P CA 0.295 63.455 63.100 0.101 0.000 0.784 42 P CB 1.129 32.878 31.700 0.082 0.000 0.923 43 T N -0.483 114.119 114.554 0.080 0.000 2.912 43 T HA 0.683 5.033 4.350 -0.000 0.000 0.299 43 T C -0.699 174.039 174.700 0.063 0.000 1.052 43 T CA -0.836 61.301 62.100 0.061 0.000 0.996 43 T CB 0.949 69.854 68.868 0.062 0.000 1.070 43 T HN 0.229 nan 8.240 nan 0.000 0.465 44 L N 2.016 123.271 121.223 0.054 0.000 2.386 44 L HA 0.673 5.012 4.340 -0.000 0.000 0.271 44 L C -0.500 176.478 176.870 0.181 0.000 0.993 44 L CA -0.803 54.093 54.840 0.094 0.000 0.819 44 L CB 2.033 44.061 42.059 -0.051 0.000 1.294 44 L HN 0.705 nan 8.230 nan 0.000 0.414 45 E N 1.906 122.273 120.200 0.278 0.000 2.260 45 E HA 0.227 4.577 4.350 -0.000 0.000 0.266 45 E C -0.896 175.890 176.600 0.310 0.000 0.887 45 E CA -0.416 56.137 56.400 0.255 0.000 0.777 45 E CB 2.317 32.134 29.700 0.196 0.000 1.205 45 E HN 0.619 nan 8.360 nan 0.000 0.414 46 S N 2.435 118.262 115.700 0.211 0.000 2.558 46 S HA 0.138 4.608 4.470 -0.000 0.000 0.288 46 S C -0.268 174.403 174.600 0.118 0.000 1.318 46 S CA -0.225 57.974 58.200 -0.001 0.000 1.056 46 S CB 0.442 63.587 63.200 -0.092 0.000 0.853 46 S HN 0.545 nan 8.310 nan 0.000 0.505 47 Y N 1.190 121.446 120.300 -0.073 0.000 2.346 47 Y HA 0.310 4.860 4.550 -0.000 0.000 0.332 47 Y C -0.848 175.045 175.900 -0.012 0.000 0.985 47 Y CA -0.966 57.154 58.100 0.033 0.000 1.112 47 Y CB 1.188 39.750 38.460 0.169 0.000 1.170 47 Y HN 0.714 nan 8.280 nan 0.000 0.447 48 D N 5.037 125.266 120.400 -0.285 0.000 2.424 48 D HA 0.053 4.693 4.640 -0.000 0.000 0.244 48 D C -1.276 174.977 176.300 -0.079 0.000 1.134 48 D CA 1.108 54.999 54.000 -0.182 0.000 0.881 48 D CB 0.988 41.658 40.800 -0.217 0.000 1.191 48 D HN 0.601 nan 8.370 nan 0.000 0.445 49 Y N 1.976 122.220 120.300 -0.092 0.000 2.442 49 Y HA 0.195 4.745 4.550 -0.000 0.000 0.330 49 Y C -2.292 173.587 175.900 -0.035 0.000 1.100 49 Y CA -1.805 56.274 58.100 -0.035 0.000 1.034 49 Y CB 2.060 40.525 38.460 0.009 0.000 1.285 49 Y HN 0.161 nan 8.280 nan 0.000 0.440 50 P HA 0.133 nan 4.420 nan 0.000 0.238 50 P C -1.043 176.247 177.300 -0.017 0.000 1.729 50 P CA 0.549 63.525 63.100 -0.207 0.000 1.055 50 P CB 0.282 31.808 31.700 -0.289 0.000 1.980 51 V N 1.668 121.672 119.914 0.151 0.000 2.932 51 V HA 0.422 4.542 4.120 -0.000 0.000 0.307 51 V C -1.066 175.075 176.094 0.078 0.000 1.147 51 V CA -0.940 61.460 62.300 0.167 0.000 0.951 51 V CB 3.049 35.049 31.823 0.296 0.000 1.031 51 V HN 0.160 nan 8.190 nan 0.000 0.426 52 K N 3.820 124.244 120.400 0.040 0.000 2.185 52 K HA 0.641 4.961 4.320 -0.000 0.000 0.269 52 K C 0.548 177.151 176.600 0.004 0.000 0.987 52 K CA 0.518 56.813 56.287 0.014 0.000 0.865 52 K CB 1.022 33.524 32.500 0.002 0.000 1.090 52 K HN 1.765 nan 8.250 nan 0.000 0.450 53 G N 1.628 110.426 108.800 -0.003 0.000 2.157 53 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.239 53 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.239 53 G C -0.633 174.252 174.900 -0.025 0.000 0.982 53 G CA 0.096 45.188 45.100 -0.013 0.000 0.650 53 G HN 0.525 nan 8.290 nan 0.000 0.527 54 V N 0.810 120.711 119.914 -0.022 0.000 2.851 54 V HA 0.578 4.698 4.120 -0.000 0.000 0.307 54 V C -0.778 175.289 176.094 -0.046 0.000 1.129 54 V CA -1.423 60.851 62.300 -0.043 0.000 0.932 54 V CB 2.167 33.958 31.823 -0.054 0.000 1.024 54 V HN 0.220 nan 8.190 nan 0.000 0.426 55 K N 3.354 123.721 120.400 -0.054 0.000 2.206 55 K HA 0.735 5.054 4.320 -0.000 0.000 0.264 55 K C -0.937 175.563 176.600 -0.167 0.000 0.967 55 K CA -0.546 55.668 56.287 -0.121 0.000 0.844 55 K CB 2.414 34.884 32.500 -0.050 0.000 1.099 55 K HN 0.407 nan 8.250 nan 0.000 0.441 56 V N 3.528 123.282 119.914 -0.267 0.000 2.581 56 V HA 0.496 4.616 4.120 -0.000 0.000 0.303 56 V C -0.968 174.995 176.094 -0.217 0.000 1.041 56 V CA -0.839 61.390 62.300 -0.119 0.000 0.907 56 V CB 0.819 32.620 31.823 -0.037 0.000 0.994 56 V HN 0.593 nan 8.190 nan 0.000 0.442 57 Y N 1.623 122.043 120.300 0.199 0.000 2.609 57 Y HA 0.752 5.302 4.550 -0.000 0.000 0.342 57 Y C -0.130 175.982 175.900 0.354 0.000 1.058 57 Y CA -1.293 56.972 58.100 0.275 0.000 1.055 57 Y CB 1.611 40.213 38.460 0.236 0.000 1.292 57 Y HN 0.535 nan 8.280 nan 0.000 0.476 58 R N 1.848 122.617 120.500 0.448 0.000 2.229 58 R HA 0.621 4.961 4.340 -0.000 0.000 0.332 58 R C -1.961 174.481 176.300 0.235 0.000 0.989 58 R CA -0.516 55.729 56.100 0.241 0.000 0.842 58 R CB 0.479 30.869 30.300 0.149 0.000 1.119 58 R HN 0.671 nan 8.270 nan 0.000 0.456 59 L N 3.858 125.221 121.223 0.233 0.000 2.325 59 L HA 0.732 5.072 4.340 -0.000 0.000 0.278 59 L C -0.828 176.125 176.870 0.138 0.000 1.023 59 L CA 0.167 55.099 54.840 0.153 0.000 0.811 59 L CB 2.049 44.110 42.059 0.002 0.000 1.249 59 L HN 0.913 nan 8.230 nan 0.000 0.431 60 T N 1.375 115.995 114.554 0.109 0.000 2.896 60 T HA 0.811 5.161 4.350 -0.000 0.000 0.297 60 T C -1.038 173.752 174.700 0.150 0.000 1.108 60 T CA -0.477 61.662 62.100 0.065 0.000 1.004 60 T CB 1.617 70.494 68.868 0.014 0.000 1.159 60 T HN 0.802 nan 8.240 nan 0.000 0.499 61 Y N -1.279 119.019 120.300 -0.003 0.000 2.641 61 Y HA 0.663 5.213 4.550 -0.000 0.000 0.333 61 Y C -1.223 174.684 175.900 0.012 0.000 1.174 61 Y CA -1.456 56.636 58.100 -0.013 0.000 1.057 61 Y CB 0.861 39.285 38.460 -0.061 0.000 1.322 61 Y HN 0.569 nan 8.280 nan 0.000 0.457 62 Q N 1.897 121.791 119.800 0.158 0.000 2.259 62 Q HA 0.615 4.955 4.340 -0.000 0.000 0.249 62 Q C -0.605 175.487 176.000 0.153 0.000 0.914 62 Q CA -0.236 55.620 55.803 0.088 0.000 0.904 62 Q CB 2.009 30.807 28.738 0.101 0.000 1.213 62 Q HN 0.858 nan 8.270 nan 0.000 0.428 63 S N 0.958 116.702 115.700 0.074 0.000 2.911 63 S HA 0.521 4.991 4.470 -0.000 0.000 0.319 63 S C -0.993 173.644 174.600 0.062 0.000 1.154 63 S CA -0.697 57.579 58.200 0.127 0.000 0.857 63 S CB 0.395 63.699 63.200 0.172 0.000 1.279 63 S HN 0.467 nan 8.310 nan 0.000 0.593 64 F N 2.287 122.216 119.950 -0.035 0.000 2.568 64 F HA 0.335 4.862 4.527 -0.000 0.000 0.394 64 F C 1.549 177.292 175.800 -0.095 0.000 1.032 64 F CA 1.732 59.688 58.000 -0.073 0.000 1.242 64 F CB -0.225 38.763 39.000 -0.021 0.000 0.966 64 F HN 0.922 nan 8.300 nan 0.000 0.560 65 G N 5.260 113.541 108.800 -0.865 0.000 2.168 65 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.257 65 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.257 65 G C 0.280 175.047 174.900 -0.223 0.000 0.997 65 G CA 0.316 45.040 45.100 -0.626 0.000 0.708 65 G HN 1.484 nan 8.290 nan 0.000 0.520 66 H N -1.501 117.485 119.070 -0.140 0.000 2.839 66 H HA -0.165 4.391 4.556 -0.000 0.000 0.298 66 H C 0.629 175.921 175.328 -0.061 0.000 1.224 66 H CA 1.193 57.197 56.048 -0.073 0.000 1.144 66 H CB -1.916 27.803 29.762 -0.073 0.000 1.372 66 H HN 0.600 nan 8.280 nan 0.000 0.408 67 S N 0.657 116.357 115.700 -0.000 0.000 2.537 67 S HA 0.250 4.720 4.470 -0.000 0.000 0.275 67 S C 0.824 175.396 174.600 -0.046 0.000 1.272 67 S CA -0.756 57.436 58.200 -0.014 0.000 1.050 67 S CB 2.252 65.441 63.200 -0.018 0.000 0.961 67 S HN 0.284 nan 8.310 nan 0.000 0.496 68 K N 3.930 124.296 120.400 -0.057 0.000 2.273 68 K HA 0.232 4.552 4.320 -0.000 0.000 0.287 68 K C -0.653 175.842 176.600 -0.175 0.000 1.089 68 K CA -0.402 55.823 56.287 -0.103 0.000 0.909 68 K CB 0.097 32.564 32.500 -0.055 0.000 1.123 68 K HN 0.424 nan 8.250 nan 0.000 0.473 69 I N 3.619 123.970 120.570 -0.364 0.000 2.440 69 I HA 0.263 4.433 4.170 -0.000 0.000 0.294 69 I C 0.437 176.355 176.117 -0.332 0.000 0.995 69 I CA -0.207 60.841 61.300 -0.420 0.000 1.306 69 I CB 1.296 38.853 38.000 -0.738 0.000 1.407 69 I HN 0.709 nan 8.210 nan 0.000 0.501 70 E N 2.410 122.544 120.200 -0.109 0.000 2.423 70 E HA 0.844 5.194 4.350 -0.000 0.000 0.269 70 E C -0.542 176.122 176.600 0.106 0.000 0.948 70 E CA -1.065 55.342 56.400 0.010 0.000 0.802 70 E CB 2.965 32.623 29.700 -0.070 0.000 1.339 70 E HN 0.817 nan 8.360 nan 0.000 0.445 71 G N 0.146 109.014 108.800 0.114 0.000 2.340 71 G HA2 0.284 4.244 3.960 -0.000 0.000 0.298 71 G HA3 0.284 4.244 3.960 -0.000 0.000 0.298 71 G C -1.758 173.204 174.900 0.103 0.000 1.498 71 G CA -1.035 44.053 45.100 -0.019 0.000 0.847 71 G HN 0.278 nan 8.290 nan 0.000 0.594 72 F N 0.330 120.360 119.950 0.133 0.000 2.384 72 F HA 0.577 5.104 4.527 -0.000 0.000 0.338 72 F C -0.016 176.036 175.800 0.420 0.000 1.103 72 F CA -0.344 57.758 58.000 0.170 0.000 1.157 72 F CB 1.536 40.511 39.000 -0.042 0.000 1.167 72 F HN 0.474 nan 8.300 nan 0.000 0.529 73 Y N 2.983 123.592 120.300 0.514 0.000 2.326 73 Y HA 0.684 5.234 4.550 -0.000 0.000 0.329 73 Y C -1.016 175.104 175.900 0.367 0.000 0.973 73 Y CA -1.623 56.747 58.100 0.450 0.000 1.162 73 Y CB 0.885 39.565 38.460 0.366 0.000 1.147 73 Y HN 0.615 nan 8.280 nan 0.000 0.456 74 A N 5.690 128.507 122.820 -0.006 0.000 2.318 74 A HA 0.833 5.153 4.320 -0.000 0.000 0.324 74 A C -1.621 175.800 177.584 -0.271 0.000 1.170 74 A CA -0.612 51.358 52.037 -0.112 0.000 0.810 74 A CB 0.953 19.928 19.000 -0.042 0.000 1.198 74 A HN 0.535 nan 8.150 nan 0.000 0.484 75 V N 3.452 123.225 119.914 -0.235 0.000 2.656 75 V HA 0.392 4.512 4.120 -0.000 0.000 0.307 75 V C -2.590 173.381 176.094 -0.205 0.000 1.051 75 V CA -1.988 60.157 62.300 -0.258 0.000 0.893 75 V CB 1.947 33.630 31.823 -0.233 0.000 0.999 75 V HN 0.770 nan 8.190 nan 0.000 0.426 76 P HA 0.044 nan 4.420 nan 0.000 0.263 76 P C -0.458 176.736 177.300 -0.178 0.000 1.195 76 P CA 0.051 62.987 63.100 -0.274 0.000 0.762 76 P CB 0.311 31.764 31.700 -0.411 0.000 0.799 77 D N 4.395 124.756 120.400 -0.065 0.000 2.600 77 D HA 0.027 4.667 4.640 -0.000 0.000 0.226 77 D C -0.207 176.113 176.300 0.034 0.000 1.119 77 D CA 0.286 54.285 54.000 -0.001 0.000 1.051 77 D CB -0.385 40.414 40.800 -0.002 0.000 1.106 77 D HN 0.387 nan 8.370 nan 0.000 0.491 78 Q N -0.720 119.136 119.800 0.093 0.000 2.756 78 Q HA 0.275 4.615 4.340 -0.000 0.000 0.295 78 Q C -1.071 175.053 176.000 0.206 0.000 0.903 78 Q CA -1.016 54.862 55.803 0.125 0.000 0.768 78 Q CB 0.096 28.897 28.738 0.106 0.000 1.472 78 Q HN -0.071 nan 8.270 nan 0.000 0.416 79 T N 1.533 116.152 114.554 0.107 0.000 2.902 79 T HA 0.364 4.714 4.350 -0.000 0.000 0.301 79 T C 0.505 175.159 174.700 -0.078 0.000 1.012 79 T CA 0.619 62.739 62.100 0.034 0.000 1.151 79 T CB 0.544 69.415 68.868 0.005 0.000 0.946 79 T HN 0.601 nan 8.240 nan 0.000 0.542 80 G N 3.501 112.113 108.800 -0.314 0.000 2.574 80 G HA2 0.552 4.511 3.960 -0.000 0.000 0.248 80 G HA3 0.552 4.511 3.960 -0.000 0.000 0.248 80 G C -2.274 172.447 174.900 -0.298 0.000 1.422 80 G CA -1.105 43.559 45.100 -0.726 0.000 1.051 80 G HN 0.489 nan 8.290 nan 0.000 0.560 81 P HA 0.257 nan 4.420 nan 0.000 0.272 81 P C -0.727 176.391 177.300 -0.304 0.000 1.223 81 P CA 0.069 63.013 63.100 -0.260 0.000 0.784 81 P CB 0.532 32.183 31.700 -0.081 0.000 0.923 82 H N 1.011 120.117 119.070 0.059 0.000 2.529 82 H HA 0.348 4.903 4.556 -0.000 0.000 0.348 82 H C -2.238 173.140 175.328 0.084 0.000 1.152 82 H CA -2.135 53.947 56.048 0.057 0.000 1.202 82 H CB 1.117 30.919 29.762 0.067 0.000 1.562 82 H HN 0.329 nan 8.280 nan 0.000 0.515 83 P HA 0.305 nan 4.420 nan 0.000 0.274 83 P C -0.848 176.631 177.300 0.298 0.000 1.237 83 P CA -0.334 62.897 63.100 0.218 0.000 0.793 83 P CB 1.224 33.051 31.700 0.213 0.000 0.977 84 A N 2.224 125.195 122.820 0.252 0.000 2.479 84 A HA 0.831 5.151 4.320 -0.000 0.000 0.296 84 A C -1.192 176.452 177.584 0.101 0.000 1.121 84 A CA -0.816 51.356 52.037 0.227 0.000 0.743 84 A CB 1.217 20.329 19.000 0.187 0.000 1.323 84 A HN 0.480 nan 8.150 nan 0.000 0.415 85 L N 0.478 121.722 121.223 0.034 0.000 2.422 85 L HA 0.581 4.920 4.340 -0.000 0.000 0.264 85 L C -1.239 175.542 176.870 -0.148 0.000 0.984 85 L CA -0.955 53.784 54.840 -0.169 0.000 0.819 85 L CB 2.357 44.148 42.059 -0.446 0.000 1.330 85 L HN 0.417 nan 8.230 nan 0.000 0.410 86 V N 2.640 122.405 119.914 -0.247 0.000 2.334 86 V HA 0.441 4.560 4.120 -0.000 0.000 0.281 86 V C -0.072 175.618 176.094 -0.673 0.000 1.016 86 V CA -0.543 61.538 62.300 -0.365 0.000 0.832 86 V CB 1.501 33.121 31.823 -0.339 0.000 0.999 86 V HN 0.693 nan 8.190 nan 0.000 0.439 87 R N 4.516 124.638 120.500 -0.630 0.000 2.346 87 R HA 0.611 4.951 4.340 -0.000 0.000 0.311 87 R C -1.557 174.383 176.300 -0.600 0.000 0.983 87 R CA -0.399 55.378 56.100 -0.539 0.000 0.880 87 R CB 0.916 31.026 30.300 -0.316 0.000 1.100 87 R HN 0.503 nan 8.270 nan 0.000 0.453 88 F N 3.770 123.666 119.950 -0.089 0.000 2.458 88 F HA 0.281 4.808 4.527 -0.000 0.000 0.336 88 F C 0.446 176.228 175.800 -0.030 0.000 1.114 88 F CA -0.894 57.044 58.000 -0.103 0.000 0.987 88 F CB 1.265 40.203 39.000 -0.103 0.000 1.130 88 F HN 0.683 nan 8.300 nan 0.000 0.458 89 H N 0.387 119.568 119.070 0.185 0.000 2.509 89 H HA 0.710 5.266 4.556 -0.000 0.000 0.359 89 H C 0.299 175.736 175.328 0.182 0.000 1.253 89 H CA -1.004 55.135 56.048 0.153 0.000 1.373 89 H CB 0.359 30.185 29.762 0.106 0.000 1.555 89 H HN 0.704 nan 8.280 nan 0.000 0.586 90 G N -0.622 108.443 108.800 0.442 0.000 2.572 90 G HA2 0.108 4.068 3.960 -0.000 0.000 0.261 90 G HA3 0.108 4.068 3.960 -0.000 0.000 0.261 90 G C -1.054 174.116 174.900 0.451 0.000 1.197 90 G CA -0.755 44.578 45.100 0.389 0.000 0.870 90 G HN 0.747 nan 8.290 nan 0.000 0.548 91 Y N 0.911 121.345 120.300 0.223 0.000 2.804 91 Y HA -0.085 4.465 4.550 -0.000 0.000 0.338 91 Y C 1.417 177.438 175.900 0.202 0.000 1.252 91 Y CA 1.200 59.416 58.100 0.194 0.000 1.576 91 Y CB 0.011 38.530 38.460 0.097 0.000 1.223 91 Y HN 0.849 nan 8.280 nan 0.000 0.536 92 N N 2.731 121.349 118.700 -0.138 0.000 2.681 92 N HA -0.269 4.471 4.740 -0.000 0.000 0.250 92 N C -0.492 175.057 175.510 0.065 0.000 1.133 92 N CA 1.200 54.226 53.050 -0.040 0.000 0.732 92 N CB -1.113 37.433 38.487 0.098 0.000 1.107 92 N HN 0.699 nan 8.380 nan 0.000 0.559 93 A N -1.019 121.874 122.820 0.122 0.000 2.637 93 A HA 0.453 4.773 4.320 -0.000 0.000 0.293 93 A C 0.414 178.101 177.584 0.171 0.000 1.216 93 A CA 0.320 52.493 52.037 0.226 0.000 0.956 93 A CB 0.281 19.455 19.000 0.291 0.000 1.174 93 A HN 0.392 nan 8.150 nan 0.000 0.525 94 S N 0.225 115.841 115.700 -0.139 0.000 2.438 94 S HA 0.650 5.120 4.470 -0.000 0.000 0.316 94 S C -1.370 173.185 174.600 -0.074 0.000 1.084 94 S CA -0.259 57.812 58.200 -0.215 0.000 1.107 94 S CB 0.107 62.814 63.200 -0.822 0.000 0.981 94 S HN 0.282 nan 8.310 nan 0.000 0.466 95 Y N 2.804 123.075 120.300 -0.049 0.000 2.334 95 Y HA 0.311 4.861 4.550 -0.000 0.000 0.336 95 Y C 0.433 176.357 175.900 0.040 0.000 0.960 95 Y CA -1.021 57.086 58.100 0.011 0.000 1.164 95 Y CB 1.035 39.522 38.460 0.045 0.000 1.155 95 Y HN 0.690 nan 8.280 nan 0.000 0.478 96 D N 2.635 123.127 120.400 0.153 0.000 2.708 96 D HA -0.188 4.452 4.640 -0.000 0.000 0.236 96 D C 1.373 177.802 176.300 0.216 0.000 1.146 96 D CA 1.784 55.886 54.000 0.170 0.000 0.662 96 D CB -1.080 39.826 40.800 0.176 0.000 1.059 96 D HN 1.088 nan 8.370 nan 0.000 0.428 97 G N -1.119 107.772 108.800 0.152 0.000 2.175 97 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.265 97 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.265 97 G C 1.170 176.182 174.900 0.187 0.000 0.979 97 G CA 1.001 46.209 45.100 0.180 0.000 0.663 97 G HN 1.653 nan 8.290 nan 0.000 0.533 98 G N -0.615 108.262 108.800 0.128 0.000 2.283 98 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.280 98 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.280 98 G C 1.187 176.105 174.900 0.031 0.000 1.029 98 G CA 0.926 46.088 45.100 0.103 0.000 0.840 98 G HN 1.557 nan 8.290 nan 0.000 0.505 99 I N -0.557 119.949 120.570 -0.106 0.000 2.248 99 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 99 I C 2.547 178.438 176.117 -0.376 0.000 1.107 99 I CA 2.004 63.074 61.300 -0.384 0.000 1.373 99 I CB -0.070 37.435 38.000 -0.825 0.000 1.055 99 I HN 0.463 nan 8.210 nan 0.000 0.418 100 H N 0.409 119.463 119.070 -0.026 0.000 2.387 100 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 100 H C 1.724 177.027 175.328 -0.042 0.000 1.090 100 H CA 1.607 57.654 56.048 -0.001 0.000 1.332 100 H CB -0.428 29.376 29.762 0.070 0.000 1.386 100 H HN 0.487 nan 8.280 nan 0.000 0.516 101 D N 0.597 121.050 120.400 0.089 0.000 2.149 101 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 101 D C 2.271 178.651 176.300 0.133 0.000 0.972 101 D CA 0.299 54.339 54.000 0.067 0.000 0.835 101 D CB 0.240 41.113 40.800 0.122 0.000 0.966 101 D HN 0.215 nan 8.370 nan 0.000 0.476 102 I N 1.171 121.814 120.570 0.122 0.000 2.179 102 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 102 I C 2.661 178.832 176.117 0.090 0.000 1.088 102 I CA 0.707 62.105 61.300 0.164 0.000 1.357 102 I CB -1.243 36.808 38.000 0.085 0.000 1.051 102 I HN -0.102 nan 8.210 nan 0.000 0.409 103 V N 1.631 121.482 119.914 -0.106 0.000 2.343 103 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 103 V C 2.314 178.389 176.094 -0.033 0.000 1.051 103 V CA 1.771 63.962 62.300 -0.180 0.000 1.036 103 V CB -0.805 30.704 31.823 -0.524 0.000 0.654 103 V HN 0.412 nan 8.190 nan 0.000 0.451 104 N N -0.975 117.715 118.700 -0.017 0.000 2.166 104 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 104 N C 1.534 177.109 175.510 0.109 0.000 1.019 104 N CA 1.556 54.603 53.050 -0.006 0.000 0.856 104 N CB -0.421 38.008 38.487 -0.096 0.000 0.993 104 N HN 0.631 nan 8.380 nan 0.000 0.426 105 W N 1.492 122.889 121.300 0.161 0.000 2.363 105 W HA -0.053 4.607 4.660 -0.000 0.000 0.296 105 W C 2.459 179.139 176.519 0.267 0.000 1.212 105 W CA 1.210 58.683 57.345 0.213 0.000 1.260 105 W CB -0.255 29.262 29.460 0.095 0.000 1.131 105 W HN 0.051 nan 8.180 nan 0.000 0.530 106 A N -0.136 122.893 122.820 0.349 0.000 1.933 106 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 106 A C 1.878 179.525 177.584 0.105 0.000 1.175 106 A CA 1.265 53.411 52.037 0.182 0.000 0.628 106 A CB -0.963 18.065 19.000 0.046 0.000 0.814 106 A HN 0.310 nan 8.150 nan 0.000 0.444 107 L N -1.194 120.076 121.223 0.080 0.000 2.275 107 L HA -0.139 4.200 4.340 -0.000 0.000 0.215 107 L C 2.096 178.932 176.870 -0.057 0.000 1.119 107 L CA 0.781 55.609 54.840 -0.020 0.000 0.790 107 L CB -0.480 41.537 42.059 -0.070 0.000 0.919 107 L HN 0.495 nan 8.230 nan 0.000 0.443 108 H N -0.422 118.691 119.070 0.072 0.000 2.547 108 H HA 0.063 4.619 4.556 -0.000 0.000 0.266 108 H C 1.534 176.825 175.328 -0.062 0.000 0.988 108 H CA 0.903 57.007 56.048 0.093 0.000 1.147 108 H CB 0.580 30.524 29.762 0.303 0.000 1.365 108 H HN 0.465 nan 8.280 nan 0.000 0.589 109 G N 0.164 108.958 108.800 -0.011 0.000 2.148 109 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.203 109 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.203 109 G C -0.650 174.065 174.900 -0.307 0.000 0.993 109 G CA -0.436 44.540 45.100 -0.206 0.000 0.661 109 G HN 0.292 nan 8.290 nan 0.000 0.518 110 Y N 0.626 121.020 120.300 0.156 0.000 2.352 110 Y HA 0.683 5.233 4.550 -0.000 0.000 0.339 110 Y C 0.652 176.606 175.900 0.091 0.000 0.992 110 Y CA -0.558 57.624 58.100 0.137 0.000 1.100 110 Y CB 1.892 40.448 38.460 0.161 0.000 1.192 110 Y HN 0.422 nan 8.280 nan 0.000 0.458 111 A N 2.832 125.797 122.820 0.241 0.000 2.438 111 A HA 0.502 4.821 4.320 -0.000 0.000 0.280 111 A C -0.200 177.576 177.584 0.320 0.000 1.160 111 A CA -0.139 52.018 52.037 0.200 0.000 0.821 111 A CB -0.554 18.639 19.000 0.321 0.000 1.101 111 A HN 0.707 nan 8.150 nan 0.000 0.515 112 T N 2.563 117.284 114.554 0.279 0.000 2.829 112 T HA 0.552 4.902 4.350 -0.000 0.000 0.280 112 T C -1.001 173.986 174.700 0.479 0.000 0.999 112 T CA -0.169 62.108 62.100 0.295 0.000 0.983 112 T CB 0.947 69.940 68.868 0.208 0.000 0.968 112 T HN 0.479 nan 8.240 nan 0.000 0.446 113 F N 2.159 122.230 119.950 0.203 0.000 2.477 113 F HA 0.655 5.181 4.527 -0.000 0.000 0.335 113 F C 0.140 175.950 175.800 0.016 0.000 1.130 113 F CA -1.234 56.879 58.000 0.187 0.000 0.948 113 F CB 1.314 40.365 39.000 0.085 0.000 1.154 113 F HN 0.659 nan 8.300 nan 0.000 0.439 114 G N 7.565 116.039 108.800 -0.544 0.000 2.741 114 G HA2 0.309 4.269 3.960 -0.000 0.000 0.336 114 G HA3 0.309 4.269 3.960 -0.000 0.000 0.336 114 G C -0.311 174.077 174.900 -0.853 0.000 1.022 114 G CA -0.700 44.083 45.100 -0.528 0.000 1.193 114 G HN 0.794 nan 8.290 nan 0.000 0.455 115 M N 3.063 122.050 119.600 -1.022 0.000 2.252 115 M HA 0.224 4.704 4.480 -0.000 0.000 0.348 115 M C -0.528 175.678 176.300 -0.157 0.000 1.334 115 M CA 0.150 55.082 55.300 -0.613 0.000 1.071 115 M CB 0.335 32.869 32.600 -0.111 0.000 1.763 115 M HN 0.188 nan 8.290 nan 0.000 0.452 116 L N 6.165 127.352 121.223 -0.059 0.000 2.276 116 L HA 0.340 4.680 4.340 -0.000 0.000 0.286 116 L C -0.469 176.439 176.870 0.063 0.000 1.061 116 L CA -1.004 53.893 54.840 0.095 0.000 0.807 116 L CB 1.221 43.291 42.059 0.019 0.000 1.177 116 L HN 0.461 nan 8.230 nan 0.000 0.429 117 V N 4.169 124.133 119.914 0.083 0.000 2.521 117 V HA 0.090 4.210 4.120 -0.000 0.000 0.286 117 V C 0.817 176.851 176.094 -0.100 0.000 1.034 117 V CA -0.581 61.671 62.300 -0.080 0.000 1.045 117 V CB 0.256 31.949 31.823 -0.217 0.000 0.974 117 V HN 0.722 nan 8.190 nan 0.000 0.480 118 R N 4.142 124.567 120.500 -0.126 0.000 2.870 118 R HA -0.072 4.268 4.340 -0.000 0.000 0.283 118 R C 1.527 177.778 176.300 -0.082 0.000 0.805 118 R CA 0.974 57.020 56.100 -0.090 0.000 1.110 118 R CB -0.639 29.592 30.300 -0.115 0.000 0.900 118 R HN 1.238 nan 8.270 nan 0.000 0.406 119 G N 2.044 110.830 108.800 -0.023 0.000 2.220 119 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.269 119 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.269 119 G C 0.711 175.593 174.900 -0.030 0.000 0.977 119 G CA 0.913 46.048 45.100 0.058 0.000 0.634 119 G HN 0.655 nan 8.290 nan 0.000 0.539 120 Q N -0.853 118.769 119.800 -0.297 0.000 1.957 120 Q HA 0.355 4.695 4.340 -0.000 0.000 0.251 120 Q C 2.750 178.655 176.000 -0.159 0.000 0.973 120 Q CA 0.577 56.149 55.803 -0.384 0.000 0.862 120 Q CB -0.345 28.071 28.738 -0.537 0.000 0.962 120 Q HN 0.418 nan 8.270 nan 0.000 0.473 121 G N -0.474 108.245 108.800 -0.137 0.000 2.712 121 G HA2 0.342 4.302 3.960 -0.000 0.000 0.212 121 G HA3 0.342 4.302 3.960 -0.000 0.000 0.212 121 G C 0.335 175.182 174.900 -0.088 0.000 1.142 121 G CA 0.654 45.639 45.100 -0.191 0.000 0.789 121 G HN 0.507 nan 8.290 nan 0.000 0.535 122 G N -1.931 106.841 108.800 -0.046 0.000 2.333 122 G HA2 0.500 4.460 3.960 -0.000 0.000 0.288 122 G HA3 0.500 4.460 3.960 -0.000 0.000 0.288 122 G C -0.586 174.292 174.900 -0.038 0.000 1.286 122 G CA 0.195 45.267 45.100 -0.047 0.000 0.865 122 G HN 1.070 nan 8.290 nan 0.000 0.506 123 S N -1.328 114.343 115.700 -0.049 0.000 3.294 123 S HA -0.087 4.383 4.470 -0.000 0.000 0.853 123 S C -0.134 174.445 174.600 -0.035 0.000 1.111 123 S CA 0.762 58.928 58.200 -0.056 0.000 1.104 123 S CB -0.294 62.868 63.200 -0.063 0.000 0.765 123 S HN 1.193 nan 8.310 nan 0.000 0.265 124 E N 0.704 120.881 120.200 -0.038 0.000 2.313 124 E HA 0.411 4.760 4.350 -0.000 0.000 0.272 124 E C -0.997 175.600 176.600 -0.005 0.000 1.038 124 E CA -0.567 55.825 56.400 -0.013 0.000 0.863 124 E CB 0.862 30.553 29.700 -0.016 0.000 1.060 124 E HN 0.478 nan 8.360 nan 0.000 0.402 125 D N 2.753 123.167 120.400 0.023 0.000 2.454 125 D HA 0.092 4.731 4.640 -0.000 0.000 0.247 125 D C 0.396 176.717 176.300 0.035 0.000 1.129 125 D CA -0.408 53.614 54.000 0.037 0.000 0.877 125 D CB 1.339 42.193 40.800 0.090 0.000 1.082 125 D HN 0.485 nan 8.370 nan 0.000 0.537 126 T N -0.466 114.096 114.554 0.013 0.000 3.113 126 T HA 0.027 4.376 4.350 -0.000 0.000 0.256 126 T C 0.983 175.685 174.700 0.002 0.000 1.131 126 T CA -0.158 61.943 62.100 0.002 0.000 1.074 126 T CB -0.279 68.579 68.868 -0.016 0.000 0.944 126 T HN 0.297 nan 8.240 nan 0.000 0.516 127 S N 1.729 117.440 115.700 0.019 0.000 2.533 127 S HA 0.387 4.857 4.470 -0.000 0.000 0.282 127 S C 0.282 174.908 174.600 0.043 0.000 1.304 127 S CA -0.914 57.306 58.200 0.034 0.000 1.063 127 S CB 0.455 63.701 63.200 0.076 0.000 0.881 127 S HN 0.220 nan 8.310 nan 0.000 0.493 128 V N 3.374 123.309 119.914 0.035 0.000 3.051 128 V HA 0.191 4.310 4.120 -0.000 0.000 0.306 128 V C 0.945 177.067 176.094 0.047 0.000 1.083 128 V CA -0.384 61.938 62.300 0.038 0.000 1.104 128 V CB 1.092 32.933 31.823 0.030 0.000 1.027 128 V HN 1.010 nan 8.190 nan 0.000 0.483 129 T N 5.224 119.810 114.554 0.053 0.000 2.811 129 T HA 0.252 4.601 4.350 -0.000 0.000 0.309 129 T C -1.449 173.294 174.700 0.071 0.000 1.005 129 T CA -0.626 61.516 62.100 0.070 0.000 0.955 129 T CB 1.149 70.080 68.868 0.104 0.000 0.970 129 T HN 0.629 nan 8.240 nan 0.000 0.496 130 P HA 0.060 nan 4.420 nan 0.000 0.216 130 P C 0.871 178.216 177.300 0.076 0.000 1.153 130 P CA 0.829 63.968 63.100 0.064 0.000 0.858 130 P CB 0.244 31.980 31.700 0.061 0.000 0.789 131 G N -2.770 106.095 108.800 0.107 0.000 2.570 131 G HA2 0.491 4.450 3.960 -0.000 0.000 0.310 131 G HA3 0.491 4.450 3.960 -0.000 0.000 0.310 131 G C -0.764 174.228 174.900 0.153 0.000 1.266 131 G CA -0.210 44.956 45.100 0.110 0.000 0.825 131 G HN 0.193 nan 8.290 nan 0.000 0.483 132 G N -0.964 107.909 108.800 0.122 0.000 2.491 132 G HA2 0.575 4.535 3.960 -0.000 0.000 0.242 132 G HA3 0.575 4.535 3.960 -0.000 0.000 0.242 132 G C -0.180 174.865 174.900 0.243 0.000 1.266 132 G CA 0.833 45.988 45.100 0.092 0.000 0.844 132 G HN 1.464 nan 8.290 nan 0.000 0.571 133 H N -1.608 117.541 119.070 0.132 0.000 2.981 133 H HA 0.719 5.275 4.556 -0.000 0.000 0.327 133 H C -0.116 175.283 175.328 0.117 0.000 1.342 133 H CA -0.549 55.603 56.048 0.174 0.000 1.123 133 H CB 0.759 30.491 29.762 -0.050 0.000 1.851 133 H HN 0.743 nan 8.280 nan 0.000 0.531 134 A N 1.093 124.061 122.820 0.248 0.000 2.332 134 A HA 0.360 4.680 4.320 -0.000 0.000 0.258 134 A C 0.113 177.721 177.584 0.040 0.000 1.087 134 A CA -0.713 51.384 52.037 0.100 0.000 0.802 134 A CB 0.052 19.129 19.000 0.129 0.000 1.042 134 A HN 0.850 nan 8.150 nan 0.000 0.489 135 L N 1.532 122.732 121.223 -0.039 0.000 2.628 135 L HA 0.397 4.736 4.340 -0.000 0.000 0.274 135 L C 0.711 177.544 176.870 -0.062 0.000 1.209 135 L CA 1.445 56.233 54.840 -0.087 0.000 0.930 135 L CB -0.533 41.478 42.059 -0.080 0.000 1.183 135 L HN 1.401 nan 8.230 nan 0.000 0.492 136 G N 4.216 112.907 108.800 -0.182 0.000 2.353 136 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.615 136 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.615 136 G C -0.381 174.314 174.900 -0.343 0.000 1.280 136 G CA -0.149 44.794 45.100 -0.261 0.000 1.000 136 G HN 0.654 nan 8.290 nan 0.000 0.516 137 W N -0.186 121.058 121.300 -0.093 0.000 2.872 137 W HA 0.143 4.803 4.660 -0.000 0.000 0.266 137 W C 2.432 178.749 176.519 -0.337 0.000 1.276 137 W CA 0.532 57.565 57.345 -0.521 0.000 1.471 137 W CB -0.302 28.497 29.460 -1.101 0.000 1.071 137 W HN 0.370 nan 8.180 nan 0.000 0.619 138 M N 0.420 120.178 119.600 0.264 0.000 2.195 138 M HA -0.130 4.350 4.480 -0.000 0.000 0.260 138 M C 1.621 178.014 176.300 0.155 0.000 1.066 138 M CA 2.014 57.488 55.300 0.291 0.000 1.089 138 M CB -2.017 30.734 32.600 0.252 0.000 1.377 138 M HN -0.039 nan 8.290 nan 0.000 0.411 139 T N -3.596 110.926 114.554 -0.053 0.000 3.129 139 T HA 0.186 4.536 4.350 -0.000 0.000 0.267 139 T C 0.455 174.941 174.700 -0.356 0.000 1.018 139 T CA -0.462 61.496 62.100 -0.237 0.000 0.903 139 T CB 0.270 68.848 68.868 -0.485 0.000 1.067 139 T HN 0.218 nan 8.240 nan 0.000 0.549 140 K N 1.743 121.850 120.400 -0.489 0.000 2.378 140 K HA 0.384 4.703 4.320 -0.000 0.000 0.288 140 K C 1.228 177.698 176.600 -0.216 0.000 1.057 140 K CA 0.775 56.657 56.287 -0.676 0.000 0.971 140 K CB -0.428 31.689 32.500 -0.638 0.000 0.975 140 K HN 0.427 nan 8.250 nan 0.000 0.475 141 G N 4.608 113.336 108.800 -0.120 0.000 2.198 141 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 141 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 141 G C 0.482 175.439 174.900 0.094 0.000 1.025 141 G CA 0.378 45.488 45.100 0.016 0.000 0.769 141 G HN 0.811 nan 8.290 nan 0.000 0.507 142 I N -0.417 120.163 120.570 0.016 0.000 2.916 142 I HA 0.059 4.229 4.170 -0.000 0.000 0.267 142 I C 2.104 178.157 176.117 -0.107 0.000 1.263 142 I CA 0.659 61.896 61.300 -0.105 0.000 1.471 142 I CB 0.033 37.814 38.000 -0.364 0.000 1.089 142 I HN 0.357 nan 8.210 nan 0.000 0.468 143 L N -0.274 120.940 121.223 -0.015 0.000 2.627 143 L HA 0.087 4.427 4.340 -0.000 0.000 0.233 143 L C 0.537 177.409 176.870 0.004 0.000 1.144 143 L CA 0.115 54.971 54.840 0.026 0.000 0.892 143 L CB -0.375 41.731 42.059 0.078 0.000 1.039 143 L HN 0.161 nan 8.230 nan 0.000 0.442 144 S N -0.446 115.244 115.700 -0.015 0.000 2.563 144 S HA 0.159 4.629 4.470 -0.000 0.000 0.279 144 S C 0.674 175.241 174.600 -0.056 0.000 1.155 144 S CA -0.888 57.285 58.200 -0.044 0.000 0.928 144 S CB 1.210 64.401 63.200 -0.014 0.000 1.107 144 S HN 0.320 nan 8.310 nan 0.000 0.462 145 K N 2.431 122.697 120.400 -0.224 0.000 2.211 145 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 145 K C 0.319 176.883 176.600 -0.061 0.000 1.047 145 K CA 1.623 57.705 56.287 -0.343 0.000 0.935 145 K CB -0.287 31.351 32.500 -1.438 0.000 0.728 145 K HN 0.518 nan 8.250 nan 0.000 0.452 146 D N 1.394 121.782 120.400 -0.021 0.000 2.224 146 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 146 D C 1.758 178.161 176.300 0.171 0.000 0.965 146 D CA 1.840 55.925 54.000 0.143 0.000 0.852 146 D CB 0.175 41.037 40.800 0.104 0.000 0.947 146 D HN 0.577 nan 8.370 nan 0.000 0.494 147 T N -2.847 111.782 114.554 0.125 0.000 3.040 147 T HA -0.013 4.337 4.350 -0.000 0.000 0.250 147 T C 0.759 175.526 174.700 0.111 0.000 1.058 147 T CA -0.542 61.629 62.100 0.119 0.000 0.988 147 T CB -0.341 68.575 68.868 0.081 0.000 0.993 147 T HN -0.100 nan 8.240 nan 0.000 0.519 148 Y N 2.350 122.622 120.300 -0.046 0.000 2.712 148 Y HA 0.149 4.699 4.550 -0.000 0.000 0.333 148 Y C 1.400 177.194 175.900 -0.178 0.000 1.225 148 Y CA -1.775 56.222 58.100 -0.171 0.000 1.499 148 Y CB 0.158 38.392 38.460 -0.378 0.000 1.288 148 Y HN 0.210 nan 8.280 nan 0.000 0.575 149 Y N 5.011 124.715 120.300 -0.992 0.000 2.062 149 Y HA -0.389 4.161 4.550 -0.000 0.000 0.276 149 Y C 1.443 176.854 175.900 -0.816 0.000 1.189 149 Y CA 2.421 60.017 58.100 -0.840 0.000 1.130 149 Y CB -0.798 37.129 38.460 -0.888 0.000 0.959 149 Y HN 0.758 nan 8.280 nan 0.000 0.499 150 Y N 0.203 119.815 120.300 -1.146 0.000 2.616 150 Y HA -0.068 4.482 4.550 -0.000 0.000 0.296 150 Y C 2.625 178.192 175.900 -0.554 0.000 1.154 150 Y CA 1.150 58.750 58.100 -0.833 0.000 1.325 150 Y CB -0.457 37.585 38.460 -0.698 0.000 1.007 150 Y HN 0.138 nan 8.280 nan 0.000 0.542 151 R N 0.033 120.387 120.500 -0.244 0.000 2.062 151 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 151 R C 2.514 178.767 176.300 -0.079 0.000 1.136 151 R CA 1.484 57.666 56.100 0.137 0.000 0.948 151 R CB -0.779 29.588 30.300 0.112 0.000 0.845 151 R HN 0.421 nan 8.270 nan 0.000 0.430 152 G N 0.152 108.857 108.800 -0.158 0.000 2.418 152 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 152 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 152 G C 1.446 176.327 174.900 -0.032 0.000 1.158 152 G CA 0.916 45.998 45.100 -0.030 0.000 0.771 152 G HN 0.232 nan 8.290 nan 0.000 0.545 153 V N 0.103 119.917 119.914 -0.167 0.000 2.287 153 V HA -0.216 3.903 4.120 -0.000 0.000 0.248 153 V C 2.486 178.701 176.094 0.202 0.000 1.053 153 V CA 1.559 63.818 62.300 -0.068 0.000 1.027 153 V CB -0.746 30.945 31.823 -0.219 0.000 0.646 153 V HN 0.369 nan 8.190 nan 0.000 0.447 154 Y N 0.080 120.418 120.300 0.064 0.000 2.165 154 Y HA -0.158 4.392 4.550 -0.000 0.000 0.286 154 Y C 2.333 178.245 175.900 0.020 0.000 1.155 154 Y CA 0.913 59.044 58.100 0.051 0.000 1.164 154 Y CB -0.946 37.621 38.460 0.179 0.000 0.978 154 Y HN 0.169 nan 8.280 nan 0.000 0.513 155 L N -0.555 120.803 121.223 0.225 0.000 2.093 155 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 155 L C 1.995 178.954 176.870 0.150 0.000 1.085 155 L CA 1.271 56.188 54.840 0.129 0.000 0.755 155 L CB -0.533 41.539 42.059 0.023 0.000 0.904 155 L HN 0.122 nan 8.230 nan 0.000 0.435 156 D N 0.480 120.983 120.400 0.172 0.000 2.117 156 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 156 D C 2.243 178.717 176.300 0.290 0.000 0.987 156 D CA 1.534 55.681 54.000 0.246 0.000 0.829 156 D CB 0.003 40.913 40.800 0.182 0.000 0.961 156 D HN 0.321 nan 8.370 nan 0.000 0.460 157 A N 0.705 123.648 122.820 0.205 0.000 1.902 157 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 157 A C 2.564 180.253 177.584 0.174 0.000 1.181 157 A CA 1.191 53.371 52.037 0.239 0.000 0.623 157 A CB -0.722 18.210 19.000 -0.112 0.000 0.818 157 A HN 0.145 nan 8.150 nan 0.000 0.443 158 V N 0.057 120.015 119.914 0.074 0.000 2.295 158 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 158 V C 2.678 178.770 176.094 -0.004 0.000 1.049 158 V CA 2.300 64.610 62.300 0.018 0.000 1.024 158 V CB -0.787 31.033 31.823 -0.005 0.000 0.648 158 V HN 0.614 nan 8.190 nan 0.000 0.447 159 R N 1.130 121.649 120.500 0.032 0.000 2.120 159 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 159 R C 2.099 178.219 176.300 -0.299 0.000 1.123 159 R CA 1.786 57.851 56.100 -0.058 0.000 0.975 159 R CB -1.033 29.339 30.300 0.121 0.000 0.866 159 R HN 0.461 nan 8.270 nan 0.000 0.446 160 A N 0.343 123.070 122.820 -0.155 0.000 1.902 160 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 160 A C 2.251 179.665 177.584 -0.284 0.000 1.181 160 A CA 1.549 53.436 52.037 -0.250 0.000 0.623 160 A CB -0.580 18.572 19.000 0.253 0.000 0.818 160 A HN 0.357 nan 8.150 nan 0.000 0.443 161 L N -0.742 120.394 121.223 -0.145 0.000 2.056 161 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 161 L C 2.566 179.283 176.870 -0.256 0.000 1.078 161 L CA 1.600 56.343 54.840 -0.161 0.000 0.749 161 L CB -0.566 41.447 42.059 -0.077 0.000 0.901 161 L HN 0.461 nan 8.230 nan 0.000 0.433 162 E N -0.494 119.551 120.200 -0.258 0.000 2.110 162 E HA -0.174 4.175 4.350 -0.000 0.000 0.193 162 E C 2.253 178.613 176.600 -0.400 0.000 0.988 162 E CA 1.174 57.412 56.400 -0.271 0.000 0.804 162 E CB -0.034 29.542 29.700 -0.206 0.000 0.745 162 E HN 0.290 nan 8.360 nan 0.000 0.458 163 V N 1.446 121.022 119.914 -0.563 0.000 2.323 163 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 163 V C 2.206 177.584 176.094 -1.193 0.000 1.041 163 V CA 1.032 62.865 62.300 -0.778 0.000 1.025 163 V CB -0.253 31.027 31.823 -0.905 0.000 0.656 163 V HN 0.264 nan 8.190 nan 0.000 0.451 164 I N 0.633 120.590 120.570 -1.022 0.000 2.226 164 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 164 I C 2.650 178.357 176.117 -0.683 0.000 1.100 164 I CA 2.022 62.712 61.300 -1.017 0.000 1.374 164 I CB -1.269 36.446 38.000 -0.475 0.000 1.057 164 I HN 0.546 nan 8.210 nan 0.000 0.413 165 Q N 1.161 120.687 119.800 -0.457 0.000 2.226 165 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 165 Q C 2.059 177.900 176.000 -0.265 0.000 0.975 165 Q CA 2.341 57.971 55.803 -0.289 0.000 0.866 165 Q CB -0.133 28.464 28.738 -0.235 0.000 0.915 165 Q HN 0.535 nan 8.270 nan 0.000 0.440 166 S N -0.688 114.794 115.700 -0.363 0.000 2.522 166 S HA 0.058 4.528 4.470 -0.000 0.000 0.227 166 S C 0.118 174.696 174.600 -0.037 0.000 0.986 166 S CA -0.527 57.547 58.200 -0.211 0.000 0.929 166 S CB -0.167 62.903 63.200 -0.215 0.000 0.769 166 S HN 0.249 nan 8.310 nan 0.000 0.529 167 F N 3.628 123.504 119.950 -0.124 0.000 2.495 167 F HA 0.334 4.861 4.527 -0.000 0.000 0.365 167 F C -0.913 174.859 175.800 -0.047 0.000 1.090 167 F CA -2.967 54.980 58.000 -0.088 0.000 1.235 167 F CB 0.047 38.996 39.000 -0.086 0.000 1.119 167 F HN 0.044 nan 8.300 nan 0.000 0.562 168 P HA -0.199 nan 4.420 nan 0.000 0.217 168 P C 0.960 178.296 177.300 0.060 0.000 1.150 168 P CA 1.588 64.731 63.100 0.071 0.000 0.832 168 P CB 0.041 31.764 31.700 0.038 0.000 0.787 169 E N 0.322 120.578 120.200 0.095 0.000 2.511 169 E HA 0.009 4.359 4.350 -0.000 0.000 0.196 169 E C 0.277 176.949 176.600 0.120 0.000 1.066 169 E CA 0.285 56.732 56.400 0.079 0.000 0.871 169 E CB -0.486 29.312 29.700 0.164 0.000 0.863 169 E HN 0.094 nan 8.360 nan 0.000 0.520 170 V N 2.310 122.320 119.914 0.161 0.000 2.472 170 V HA 0.114 4.234 4.120 -0.000 0.000 0.290 170 V C -0.348 175.777 176.094 0.053 0.000 1.037 170 V CA -0.850 61.541 62.300 0.150 0.000 0.908 170 V CB 1.609 33.536 31.823 0.173 0.000 0.985 170 V HN 0.031 nan 8.190 nan 0.000 0.454 171 D N 3.225 123.654 120.400 0.049 0.000 2.411 171 D HA 0.112 4.752 4.640 -0.000 0.000 0.225 171 D C 1.395 177.672 176.300 -0.039 0.000 1.156 171 D CA -0.349 53.660 54.000 0.015 0.000 0.874 171 D CB 1.012 41.844 40.800 0.054 0.000 1.034 171 D HN 0.781 nan 8.370 nan 0.000 0.502 172 E N 2.756 122.860 120.200 -0.160 0.000 2.333 172 E HA -0.262 4.088 4.350 -0.000 0.000 0.200 172 E C 0.423 176.832 176.600 -0.318 0.000 1.010 172 E CA 1.123 57.358 56.400 -0.275 0.000 0.841 172 E CB -0.223 29.244 29.700 -0.389 0.000 0.757 172 E HN 0.564 nan 8.360 nan 0.000 0.508 173 H N 0.452 119.523 119.070 0.001 0.000 2.539 173 H HA 0.269 4.824 4.556 -0.000 0.000 0.269 173 H C 0.295 175.631 175.328 0.014 0.000 0.980 173 H CA 0.258 56.307 56.048 0.001 0.000 1.152 173 H CB 0.399 30.161 29.762 0.000 0.000 1.407 173 H HN 0.116 nan 8.280 nan 0.000 0.564 174 R N 0.878 121.435 120.500 0.095 0.000 2.782 174 R HA 0.367 4.707 4.340 -0.000 0.000 0.293 174 R C -0.718 175.633 176.300 0.084 0.000 1.333 174 R CA -0.113 56.046 56.100 0.098 0.000 1.479 174 R CB 0.770 31.140 30.300 0.117 0.000 1.306 174 R HN 0.028 nan 8.270 nan 0.000 0.654 175 I N 0.221 120.815 120.570 0.041 0.000 2.404 175 I HA 0.484 4.654 4.170 -0.000 0.000 0.293 175 I C 0.539 176.652 176.117 -0.005 0.000 0.992 175 I CA -0.816 60.494 61.300 0.017 0.000 1.149 175 I CB 2.157 40.144 38.000 -0.021 0.000 1.315 175 I HN 0.220 nan 8.210 nan 0.000 0.446 176 G N 4.550 113.327 108.800 -0.038 0.000 2.481 176 G HA2 0.692 4.652 3.960 -0.000 0.000 0.315 176 G HA3 0.692 4.652 3.960 -0.000 0.000 0.315 176 G C -0.995 173.843 174.900 -0.102 0.000 1.231 176 G CA -0.582 44.479 45.100 -0.065 0.000 0.968 176 G HN 0.487 nan 8.290 nan 0.000 0.482 177 V N -0.340 119.541 119.914 -0.055 0.000 2.448 177 V HA 0.847 4.967 4.120 -0.000 0.000 0.295 177 V C -0.010 176.065 176.094 -0.031 0.000 1.025 177 V CA -0.932 61.357 62.300 -0.017 0.000 0.859 177 V CB 0.668 32.578 31.823 0.144 0.000 0.988 177 V HN 0.933 nan 8.190 nan 0.000 0.431 178 I N 1.288 121.800 120.570 -0.095 0.000 3.074 178 I HA 1.130 5.300 4.170 -0.000 0.000 0.310 178 I C 0.012 176.143 176.117 0.023 0.000 1.153 178 I CA -0.792 60.456 61.300 -0.087 0.000 0.993 178 I CB 2.432 40.267 38.000 -0.274 0.000 1.237 178 I HN 1.136 nan 8.210 nan 0.000 0.443 179 G N 0.868 109.693 108.800 0.041 0.000 2.340 179 G HA2 0.503 4.463 3.960 -0.000 0.000 0.300 179 G HA3 0.503 4.463 3.960 -0.000 0.000 0.300 179 G C -1.469 173.448 174.900 0.028 0.000 1.488 179 G CA -0.237 44.919 45.100 0.094 0.000 0.878 179 G HN 1.084 nan 8.290 nan 0.000 0.618 180 G N -0.773 108.049 108.800 0.037 0.000 2.452 180 G HA2 0.743 4.703 3.960 -0.000 0.000 0.324 180 G HA3 0.743 4.703 3.960 -0.000 0.000 0.324 180 G C 0.594 175.536 174.900 0.071 0.000 1.214 180 G CA 1.011 46.050 45.100 -0.101 0.000 0.947 180 G HN 2.221 nan 8.290 nan 0.000 0.478 181 S N 0.469 116.231 115.700 0.104 0.000 4.150 181 S HA -0.399 4.071 4.470 -0.000 0.000 0.575 181 S C 1.958 176.724 174.600 0.276 0.000 1.878 181 S CA 2.106 60.516 58.200 0.350 0.000 4.245 181 S CB -1.598 61.893 63.200 0.486 0.000 0.231 181 S HN 0.972 nan 8.310 nan 0.000 0.469 182 Q N 1.068 121.037 119.800 0.282 0.000 2.135 182 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 182 Q C 2.204 178.315 176.000 0.185 0.000 0.981 182 Q CA 2.103 58.104 55.803 0.331 0.000 0.856 182 Q CB -1.068 27.913 28.738 0.406 0.000 0.902 182 Q HN 0.798 nan 8.270 nan 0.000 0.425 183 G N -0.408 108.493 108.800 0.167 0.000 2.408 183 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 183 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 183 G C 1.281 176.235 174.900 0.090 0.000 1.150 183 G CA 0.656 45.848 45.100 0.153 0.000 0.776 183 G HN 0.520 nan 8.290 nan 0.000 0.542 184 G N 0.998 109.832 108.800 0.056 0.000 2.408 184 G HA2 0.090 4.050 3.960 -0.000 0.000 0.217 184 G HA3 0.090 4.050 3.960 -0.000 0.000 0.217 184 G C 2.011 176.891 174.900 -0.034 0.000 1.150 184 G CA 1.424 46.526 45.100 0.003 0.000 0.776 184 G HN 0.596 nan 8.290 nan 0.000 0.542 185 A N 0.660 123.469 122.820 -0.017 0.000 1.898 185 A HA 0.123 4.443 4.320 -0.000 0.000 0.216 185 A C 2.408 179.831 177.584 -0.268 0.000 1.181 185 A CA 1.125 53.111 52.037 -0.084 0.000 0.620 185 A CB -0.385 18.611 19.000 -0.007 0.000 0.819 185 A HN 0.341 nan 8.150 nan 0.000 0.442 186 L N -0.868 120.149 121.223 -0.344 0.000 2.093 186 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 186 L C 3.088 179.496 176.870 -0.770 0.000 1.085 186 L CA 0.974 55.377 54.840 -0.728 0.000 0.755 186 L CB -0.633 40.807 42.059 -1.031 0.000 0.904 186 L HN 0.461 nan 8.230 nan 0.000 0.435 187 A N 0.571 123.157 122.820 -0.389 0.000 1.877 187 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 187 A C 2.194 179.705 177.584 -0.122 0.000 1.186 187 A CA 1.483 53.480 52.037 -0.067 0.000 0.620 187 A CB -0.585 18.473 19.000 0.098 0.000 0.822 187 A HN 0.329 nan 8.150 nan 0.000 0.443 188 I N -0.299 120.181 120.570 -0.149 0.000 2.252 188 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 188 I C 2.971 178.970 176.117 -0.197 0.000 1.102 188 I CA 1.005 62.228 61.300 -0.128 0.000 1.385 188 I CB -0.357 37.584 38.000 -0.099 0.000 1.064 188 I HN 0.356 nan 8.210 nan 0.000 0.414 189 A N 0.825 123.433 122.820 -0.352 0.000 1.902 189 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 189 A C 2.552 179.901 177.584 -0.392 0.000 1.181 189 A CA 1.892 53.632 52.037 -0.495 0.000 0.623 189 A CB -0.842 17.508 19.000 -1.083 0.000 0.818 189 A HN 0.428 nan 8.150 nan 0.000 0.443 190 A N -0.135 122.472 122.820 -0.355 0.000 1.877 190 A HA 0.153 4.473 4.320 -0.000 0.000 0.216 190 A C 2.487 180.004 177.584 -0.113 0.000 1.186 190 A CA 2.113 54.026 52.037 -0.206 0.000 0.620 190 A CB -1.025 17.909 19.000 -0.111 0.000 0.822 190 A HN 1.112 nan 8.150 nan 0.000 0.443 191 A N -0.505 122.265 122.820 -0.084 0.000 2.015 191 A HA 0.240 4.560 4.320 -0.000 0.000 0.219 191 A C 2.352 179.924 177.584 -0.021 0.000 1.163 191 A CA 1.804 53.818 52.037 -0.039 0.000 0.646 191 A CB -0.692 18.296 19.000 -0.020 0.000 0.806 191 A HN 0.983 nan 8.150 nan 0.000 0.448 192 A N -0.651 122.154 122.820 -0.025 0.000 1.970 192 A HA 0.210 4.530 4.320 -0.000 0.000 0.216 192 A C 1.916 179.562 177.584 0.103 0.000 1.170 192 A CA 1.078 53.173 52.037 0.096 0.000 0.645 192 A CB -0.302 18.754 19.000 0.095 0.000 0.816 192 A HN 0.437 nan 8.150 nan 0.000 0.447 193 L N -0.975 120.220 121.223 -0.046 0.000 2.529 193 L HA 0.168 4.508 4.340 -0.000 0.000 0.223 193 L C 0.875 177.681 176.870 -0.106 0.000 1.113 193 L CA 0.393 55.170 54.840 -0.105 0.000 0.861 193 L CB 0.325 42.261 42.059 -0.205 0.000 1.012 193 L HN 0.345 nan 8.230 nan 0.000 0.461 194 S N -0.603 115.048 115.700 -0.082 0.000 2.546 194 S HA 0.238 4.708 4.470 -0.000 0.000 0.274 194 S C -0.289 174.275 174.600 -0.059 0.000 1.121 194 S CA -0.698 57.458 58.200 -0.074 0.000 0.887 194 S CB 1.558 64.718 63.200 -0.066 0.000 1.094 194 S HN 0.275 nan 8.310 nan 0.000 0.474 195 D N 3.639 124.004 120.400 -0.059 0.000 2.340 195 D HA 0.114 4.754 4.640 -0.000 0.000 0.217 195 D C 1.413 177.690 176.300 -0.037 0.000 1.081 195 D CA -0.047 53.927 54.000 -0.044 0.000 0.842 195 D CB -0.247 40.526 40.800 -0.045 0.000 0.934 195 D HN 0.571 nan 8.370 nan 0.000 0.511 196 I N 0.787 121.327 120.570 -0.049 0.000 2.179 196 I HA -0.055 4.115 4.170 -0.000 0.000 0.242 196 I C -1.044 175.048 176.117 -0.042 0.000 1.088 196 I CA 0.446 61.711 61.300 -0.057 0.000 1.357 196 I CB -1.529 36.423 38.000 -0.080 0.000 1.051 196 I HN 0.022 nan 8.210 nan 0.000 0.409 197 P HA -0.018 nan 4.420 nan 0.000 0.271 197 P C 0.067 177.360 177.300 -0.012 0.000 1.216 197 P CA 0.358 63.447 63.100 -0.018 0.000 0.776 197 P CB 1.256 32.953 31.700 -0.006 0.000 0.881 198 K N 1.872 122.267 120.400 -0.008 0.000 2.202 198 K HA 0.077 4.397 4.320 -0.000 0.000 0.201 198 K C 0.656 177.227 176.600 -0.047 0.000 1.051 198 K CA 0.725 57.003 56.287 -0.015 0.000 0.977 198 K CB 0.276 32.779 32.500 0.004 0.000 0.792 198 K HN 0.473 nan 8.250 nan 0.000 0.469 199 V N -1.907 117.991 119.914 -0.026 0.000 3.130 199 V HA 0.638 4.758 4.120 -0.000 0.000 0.310 199 V C -0.975 175.167 176.094 0.080 0.000 1.158 199 V CA -1.035 61.272 62.300 0.012 0.000 1.029 199 V CB 2.089 33.902 31.823 -0.018 0.000 1.057 199 V HN -0.238 nan 8.190 nan 0.000 0.436 200 V N 1.278 121.275 119.914 0.138 0.000 2.709 200 V HA 0.719 4.839 4.120 -0.000 0.000 0.308 200 V C -0.730 175.372 176.094 0.013 0.000 1.062 200 V CA -0.494 61.845 62.300 0.065 0.000 0.901 200 V CB 1.899 33.738 31.823 0.027 0.000 1.003 200 V HN 0.844 nan 8.190 nan 0.000 0.425 201 V N 3.207 123.107 119.914 -0.024 0.000 2.482 201 V HA 0.850 4.970 4.120 -0.000 0.000 0.295 201 V C -0.018 176.063 176.094 -0.022 0.000 1.026 201 V CA -0.398 61.855 62.300 -0.079 0.000 0.856 201 V CB 1.736 33.505 31.823 -0.091 0.000 1.001 201 V HN 1.049 nan 8.190 nan 0.000 0.424 202 A N 3.320 126.127 122.820 -0.023 0.000 2.332 202 A HA 0.760 5.079 4.320 -0.000 0.000 0.300 202 A C -0.965 176.521 177.584 -0.164 0.000 1.153 202 A CA -0.653 51.349 52.037 -0.059 0.000 0.764 202 A CB 0.764 19.732 19.000 -0.053 0.000 1.174 202 A HN 0.753 nan 8.150 nan 0.000 0.467 203 D N 2.406 122.629 120.400 -0.296 0.000 2.312 203 D HA 0.389 5.029 4.640 -0.000 0.000 0.252 203 D C -0.113 175.628 176.300 -0.932 0.000 1.150 203 D CA 0.488 54.025 54.000 -0.771 0.000 0.870 203 D CB 0.018 40.193 40.800 -1.041 0.000 1.153 203 D HN 0.563 nan 8.370 nan 0.000 0.457 204 Y N -0.089 120.133 120.300 -0.129 0.000 3.027 204 Y HA -0.208 4.342 4.550 -0.000 0.000 0.213 204 Y C -2.147 173.803 175.900 0.084 0.000 1.196 204 Y CA -1.266 56.824 58.100 -0.016 0.000 0.780 204 Y CB -2.138 36.339 38.460 0.028 0.000 1.183 204 Y HN 0.280 nan 8.280 nan 0.000 0.395 205 P HA -0.060 nan 4.420 nan 0.000 0.265 205 P C 0.053 177.516 177.300 0.271 0.000 1.193 205 P CA 0.403 63.593 63.100 0.151 0.000 0.765 205 P CB 0.958 32.693 31.700 0.058 0.000 0.823 206 Y N 4.610 124.966 120.300 0.094 0.000 2.453 206 Y HA 0.272 4.822 4.550 -0.000 0.000 0.344 206 Y C 1.222 177.107 175.900 -0.025 0.000 1.323 206 Y CA -1.001 57.114 58.100 0.024 0.000 1.526 206 Y CB 0.127 38.568 38.460 -0.031 0.000 1.603 206 Y HN 0.283 nan 8.280 nan 0.000 0.563 207 L N 1.861 122.666 121.223 -0.697 0.000 3.660 207 L HA -0.240 4.100 4.340 -0.000 0.000 0.440 207 L C -0.386 176.136 176.870 -0.580 0.000 1.262 207 L CA 0.970 55.387 54.840 -0.704 0.000 0.837 207 L CB -2.082 39.790 42.059 -0.311 0.000 1.689 207 L HN 0.459 nan 8.230 nan 0.000 0.890 208 S N 0.446 115.881 115.700 -0.441 0.000 2.571 208 S HA 0.610 5.080 4.470 -0.000 0.000 0.284 208 S C 0.434 174.870 174.600 -0.274 0.000 1.128 208 S CA -0.148 57.888 58.200 -0.274 0.000 0.970 208 S CB 1.635 64.810 63.200 -0.040 0.000 1.039 208 S HN 0.494 nan 8.310 nan 0.000 0.485 209 N N 2.975 121.557 118.700 -0.196 0.000 2.714 209 N HA -0.166 4.574 4.740 -0.000 0.000 0.253 209 N C 0.136 175.597 175.510 -0.082 0.000 1.024 209 N CA 0.715 53.719 53.050 -0.077 0.000 0.726 209 N CB -1.789 36.718 38.487 0.033 0.000 0.908 209 N HN 0.604 nan 8.380 nan 0.000 0.542 210 F N 0.553 120.524 119.950 0.035 0.000 2.087 210 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 210 F C 2.156 178.031 175.800 0.124 0.000 1.100 210 F CA 2.134 60.185 58.000 0.086 0.000 1.226 210 F CB -0.268 38.888 39.000 0.260 0.000 0.983 210 F HN 0.416 nan 8.300 nan 0.000 0.479 211 E N -0.698 119.625 120.200 0.206 0.000 2.153 211 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 211 E C 2.292 178.876 176.600 -0.027 0.000 0.988 211 E CA 1.051 57.383 56.400 -0.113 0.000 0.811 211 E CB -0.218 29.268 29.700 -0.358 0.000 0.746 211 E HN 0.383 nan 8.360 nan 0.000 0.466 212 R N 0.446 120.948 120.500 0.003 0.000 2.140 212 R HA 0.063 4.402 4.340 -0.000 0.000 0.213 212 R C 2.254 178.531 176.300 -0.038 0.000 1.059 212 R CA 0.840 56.939 56.100 -0.002 0.000 1.000 212 R CB -0.024 30.300 30.300 0.040 0.000 0.910 212 R HN 0.103 nan 8.270 nan 0.000 0.455 213 A N 1.113 123.853 122.820 -0.133 0.000 1.892 213 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 213 A C 2.143 179.631 177.584 -0.159 0.000 1.188 213 A CA 1.966 53.782 52.037 -0.368 0.000 0.631 213 A CB -0.899 17.425 19.000 -1.125 0.000 0.822 213 A HN 0.327 nan 8.150 nan 0.000 0.447 214 V N -2.688 117.245 119.914 0.032 0.000 2.913 214 V HA -0.117 4.002 4.120 -0.000 0.000 0.260 214 V C 1.080 177.261 176.094 0.146 0.000 1.098 214 V CA 2.273 64.673 62.300 0.168 0.000 1.121 214 V CB -0.613 31.420 31.823 0.349 0.000 0.714 214 V HN 0.416 nan 8.190 nan 0.000 0.487 215 D N -0.297 120.161 120.400 0.096 0.000 2.389 215 D HA 0.210 4.850 4.640 -0.000 0.000 0.206 215 D C 1.790 178.131 176.300 0.069 0.000 1.055 215 D CA 0.750 54.798 54.000 0.081 0.000 0.856 215 D CB 1.380 42.212 40.800 0.053 0.000 0.957 215 D HN 0.516 nan 8.370 nan 0.000 0.509 216 V N 0.376 120.331 119.914 0.067 0.000 3.359 216 V HA 0.268 4.388 4.120 -0.000 0.000 0.245 216 V C 1.022 177.228 176.094 0.186 0.000 1.247 216 V CA 0.065 62.432 62.300 0.111 0.000 1.145 216 V CB 0.320 32.181 31.823 0.062 0.000 0.906 216 V HN 0.072 nan 8.190 nan 0.000 0.464 217 A N 0.765 123.676 122.820 0.151 0.000 2.531 217 A HA 0.320 4.640 4.320 -0.000 0.000 0.236 217 A C 0.646 178.300 177.584 0.117 0.000 1.062 217 A CA 0.408 52.558 52.037 0.189 0.000 0.760 217 A CB 0.142 19.301 19.000 0.266 0.000 0.995 217 A HN 0.270 nan 8.150 nan 0.000 0.501 218 L N 0.785 122.032 121.223 0.041 0.000 2.766 218 L HA 0.314 4.654 4.340 -0.000 0.000 0.242 218 L C 0.737 177.597 176.870 -0.017 0.000 1.136 218 L CA 0.992 55.817 54.840 -0.025 0.000 0.933 218 L CB -1.303 40.663 42.059 -0.154 0.000 1.241 218 L HN 0.820 nan 8.230 nan 0.000 0.522 219 E N -0.916 119.289 120.200 0.008 0.000 2.456 219 E HA 0.347 4.696 4.350 -0.000 0.000 0.276 219 E C -0.585 176.031 176.600 0.026 0.000 0.981 219 E CA -0.887 55.513 56.400 -0.001 0.000 0.814 219 E CB 1.530 31.204 29.700 -0.044 0.000 1.382 219 E HN -0.083 nan 8.360 nan 0.000 0.459 220 Q N 1.286 121.091 119.800 0.008 0.000 2.492 220 Q HA 0.110 4.450 4.340 -0.000 0.000 0.238 220 Q C -1.694 174.243 176.000 -0.105 0.000 1.045 220 Q CA -1.029 54.776 55.803 0.003 0.000 0.934 220 Q CB 0.221 28.975 28.738 0.026 0.000 1.276 220 Q HN 0.368 nan 8.270 nan 0.000 0.521 221 P HA 0.048 nan 4.420 nan 0.000 0.275 221 P C 0.476 177.820 177.300 0.074 0.000 1.310 221 P CA 0.271 63.283 63.100 -0.146 0.000 0.904 221 P CB 0.228 31.576 31.700 -0.587 0.000 1.381 222 Y N 1.227 121.645 120.300 0.196 0.000 2.207 222 Y HA -0.129 4.421 4.550 -0.000 0.000 0.287 222 Y C 2.314 178.299 175.900 0.142 0.000 1.156 222 Y CA 1.192 59.440 58.100 0.246 0.000 1.182 222 Y CB -1.357 37.258 38.460 0.257 0.000 0.979 222 Y HN -0.133 nan 8.280 nan 0.000 0.521 223 L N -0.230 121.153 121.223 0.266 0.000 2.549 223 L HA -0.202 4.138 4.340 -0.000 0.000 0.230 223 L C 1.973 178.903 176.870 0.100 0.000 1.162 223 L CA 0.977 55.913 54.840 0.160 0.000 0.834 223 L CB -0.508 41.623 42.059 0.121 0.000 0.947 223 L HN 0.303 nan 8.230 nan 0.000 0.452 224 E N 0.492 120.751 120.200 0.099 0.000 2.153 224 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 224 E C 2.246 178.840 176.600 -0.010 0.000 0.988 224 E CA 1.001 57.437 56.400 0.061 0.000 0.811 224 E CB -0.011 29.741 29.700 0.086 0.000 0.746 224 E HN 0.560 nan 8.360 nan 0.000 0.466 225 I N 1.365 121.899 120.570 -0.060 0.000 2.252 225 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 225 I C 1.688 177.513 176.117 -0.486 0.000 1.102 225 I CA 0.943 62.041 61.300 -0.337 0.000 1.385 225 I CB -0.287 37.530 38.000 -0.304 0.000 1.064 225 I HN 0.067 nan 8.210 nan 0.000 0.414 226 N N 0.669 119.288 118.700 -0.135 0.000 2.120 226 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 226 N C 1.930 177.451 175.510 0.018 0.000 1.024 226 N CA 1.565 54.630 53.050 0.026 0.000 0.852 226 N CB -0.402 38.157 38.487 0.120 0.000 1.003 226 N HN 0.152 nan 8.380 nan 0.000 0.424 227 S N -0.178 115.529 115.700 0.011 0.000 2.383 227 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 227 S C 1.682 176.302 174.600 0.033 0.000 1.030 227 S CA 0.843 59.062 58.200 0.032 0.000 1.002 227 S CB -0.480 62.743 63.200 0.039 0.000 0.829 227 S HN 0.441 nan 8.310 nan 0.000 0.467 228 Y N 1.748 121.953 120.300 -0.158 0.000 2.145 228 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 228 Y C 1.725 177.612 175.900 -0.022 0.000 1.145 228 Y CA 1.237 59.247 58.100 -0.150 0.000 1.148 228 Y CB -0.589 37.694 38.460 -0.295 0.000 0.981 228 Y HN 0.181 nan 8.280 nan 0.000 0.507 229 F N 0.308 120.210 119.950 -0.080 0.000 2.216 229 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 229 F C 2.390 178.114 175.800 -0.128 0.000 1.085 229 F CA 1.284 59.191 58.000 -0.155 0.000 1.326 229 F CB -1.009 37.980 39.000 -0.019 0.000 1.027 229 F HN 0.006 nan 8.300 nan 0.000 0.497 230 R N -0.012 120.550 120.500 0.104 0.000 2.092 230 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 230 R C 2.115 178.409 176.300 -0.010 0.000 1.119 230 R CA 1.093 57.222 56.100 0.049 0.000 0.970 230 R CB -0.250 30.078 30.300 0.047 0.000 0.864 230 R HN 0.229 nan 8.270 nan 0.000 0.440 231 R N 0.001 120.468 120.500 -0.055 0.000 2.240 231 R HA 0.098 4.438 4.340 -0.000 0.000 0.203 231 R C -0.060 176.163 176.300 -0.128 0.000 1.011 231 R CA 0.483 56.535 56.100 -0.080 0.000 1.007 231 R CB 0.257 30.517 30.300 -0.066 0.000 0.911 231 R HN 0.192 nan 8.270 nan 0.000 0.468 232 N N 0.318 118.898 118.700 -0.200 0.000 2.690 232 N HA 0.025 4.764 4.740 -0.000 0.000 0.255 232 N C -0.225 175.211 175.510 -0.124 0.000 1.195 232 N CA -0.022 52.907 53.050 -0.202 0.000 0.790 232 N CB 1.903 40.160 38.487 -0.383 0.000 1.216 232 N HN 0.020 nan 8.380 nan 0.000 0.528 233 S N -1.059 114.599 115.700 -0.069 0.000 2.555 233 S HA -0.104 4.366 4.470 -0.000 0.000 0.230 233 S C 0.616 175.185 174.600 -0.053 0.000 0.978 233 S CA 0.155 58.327 58.200 -0.047 0.000 0.934 233 S CB -0.043 63.140 63.200 -0.030 0.000 0.766 233 S HN 0.409 nan 8.310 nan 0.000 0.533 234 D N 3.394 123.764 120.400 -0.051 0.000 2.472 234 D HA 0.134 4.773 4.640 -0.000 0.000 0.248 234 D C -1.562 174.706 176.300 -0.053 0.000 1.174 234 D CA -1.848 52.128 54.000 -0.040 0.000 0.883 234 D CB 1.111 41.896 40.800 -0.025 0.000 1.149 234 D HN 0.048 nan 8.370 nan 0.000 0.488 235 P HA -0.149 nan 4.420 nan 0.000 0.216 235 P C 0.888 178.157 177.300 -0.052 0.000 1.150 235 P CA 1.498 64.558 63.100 -0.066 0.000 0.843 235 P CB 0.216 31.889 31.700 -0.046 0.000 0.787 236 K N -0.878 119.506 120.400 -0.025 0.000 2.211 236 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 236 K C 1.842 178.449 176.600 0.011 0.000 1.050 236 K CA 0.833 57.118 56.287 -0.004 0.000 0.945 236 K CB -0.595 31.908 32.500 0.005 0.000 0.732 236 K HN 0.023 nan 8.250 nan 0.000 0.451 237 V N 1.308 121.226 119.914 0.007 0.000 2.358 237 V HA -0.219 3.900 4.120 -0.000 0.000 0.246 237 V C 2.246 178.387 176.094 0.077 0.000 1.047 237 V CA 1.695 64.032 62.300 0.062 0.000 1.035 237 V CB -0.267 31.584 31.823 0.047 0.000 0.658 237 V HN 0.366 nan 8.190 nan 0.000 0.452 238 E N 0.064 120.207 120.200 -0.096 0.000 2.077 238 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 238 E C 2.274 178.857 176.600 -0.027 0.000 0.989 238 E CA 1.527 57.722 56.400 -0.342 0.000 0.800 238 E CB -0.058 29.257 29.700 -0.642 0.000 0.746 238 E HN 0.693 nan 8.360 nan 0.000 0.452 239 E N 0.364 120.575 120.200 0.019 0.000 2.058 239 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 239 E C 2.048 178.715 176.600 0.112 0.000 0.997 239 E CA 1.410 57.862 56.400 0.088 0.000 0.801 239 E CB 0.035 29.758 29.700 0.039 0.000 0.746 239 E HN -0.056 nan 8.360 nan 0.000 0.450 240 K N 0.479 120.927 120.400 0.081 0.000 2.057 240 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 240 K C 1.779 178.422 176.600 0.071 0.000 1.049 240 K CA 1.416 57.748 56.287 0.076 0.000 0.931 240 K CB -0.437 32.104 32.500 0.069 0.000 0.714 240 K HN 0.194 nan 8.250 nan 0.000 0.440 241 A N -0.258 122.613 122.820 0.084 0.000 1.883 241 A HA -0.126 4.193 4.320 -0.000 0.000 0.217 241 A C 2.153 179.674 177.584 -0.104 0.000 1.186 241 A CA 1.625 53.656 52.037 -0.010 0.000 0.624 241 A CB -0.948 18.144 19.000 0.153 0.000 0.822 241 A HN 0.390 nan 8.150 nan 0.000 0.444 242 F N -0.193 119.805 119.950 0.079 0.000 2.293 242 F HA -0.084 4.442 4.527 -0.000 0.000 0.300 242 F C 2.356 178.161 175.800 0.008 0.000 1.086 242 F CA 1.273 59.292 58.000 0.032 0.000 1.375 242 F CB 0.023 39.058 39.000 0.058 0.000 1.045 242 F HN 0.436 nan 8.300 nan 0.000 0.516 243 E N 0.174 120.484 120.200 0.183 0.000 2.051 243 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 243 E C 1.952 178.663 176.600 0.186 0.000 0.991 243 E CA 1.893 58.375 56.400 0.138 0.000 0.799 243 E CB -0.141 29.631 29.700 0.120 0.000 0.748 243 E HN 0.229 nan 8.360 nan 0.000 0.449 244 T N 1.787 116.407 114.554 0.111 0.000 2.652 244 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 244 T C 1.928 176.727 174.700 0.165 0.000 1.039 244 T CA 1.440 63.595 62.100 0.091 0.000 1.153 244 T CB -0.286 68.496 68.868 -0.143 0.000 0.863 244 T HN 0.170 nan 8.240 nan 0.000 0.428 245 L N 1.723 122.897 121.223 -0.081 0.000 2.127 245 L HA -0.148 4.191 4.340 -0.000 0.000 0.211 245 L C 2.883 179.923 176.870 0.283 0.000 1.089 245 L CA 1.447 56.216 54.840 -0.119 0.000 0.757 245 L CB -0.882 40.832 42.059 -0.574 0.000 0.899 245 L HN 0.413 nan 8.230 nan 0.000 0.434 246 S N -0.957 114.866 115.700 0.206 0.000 2.419 246 S HA -0.230 4.240 4.470 -0.000 0.000 0.235 246 S C 1.820 176.484 174.600 0.108 0.000 1.019 246 S CA 0.972 59.243 58.200 0.119 0.000 0.982 246 S CB -0.754 62.404 63.200 -0.070 0.000 0.789 246 S HN 0.445 nan 8.310 nan 0.000 0.490 247 Y N 0.541 120.878 120.300 0.062 0.000 2.509 247 Y HA 0.180 4.730 4.550 -0.000 0.000 0.293 247 Y C 1.209 177.040 175.900 -0.116 0.000 1.133 247 Y CA 0.663 58.675 58.100 -0.146 0.000 1.283 247 Y CB -0.290 37.609 38.460 -0.935 0.000 1.001 247 Y HN 0.349 nan 8.280 nan 0.000 0.555 248 F N -1.906 118.388 119.950 0.574 0.000 2.706 248 F HA 0.152 4.678 4.527 -0.000 0.000 0.313 248 F C 0.611 176.730 175.800 0.532 0.000 1.096 248 F CA -0.711 57.651 58.000 0.604 0.000 1.219 248 F CB 0.265 39.496 39.000 0.385 0.000 1.051 248 F HN -0.235 nan 8.300 nan 0.000 0.568 249 D N 1.881 122.618 120.400 0.562 0.000 2.425 249 D HA 0.053 4.693 4.640 -0.000 0.000 0.247 249 D C 1.414 177.776 176.300 0.103 0.000 1.147 249 D CA 0.301 54.483 54.000 0.304 0.000 0.879 249 D CB 1.147 42.092 40.800 0.241 0.000 1.179 249 D HN 0.179 nan 8.370 nan 0.000 0.456 250 L N 4.520 125.745 121.223 0.004 0.000 2.187 250 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 250 L C 2.304 179.094 176.870 -0.134 0.000 1.100 250 L CA 0.806 55.615 54.840 -0.051 0.000 0.765 250 L CB -0.502 41.528 42.059 -0.049 0.000 0.904 250 L HN 0.619 nan 8.230 nan 0.000 0.437 251 I N -2.905 117.549 120.570 -0.194 0.000 2.756 251 I HA -0.168 4.002 4.170 -0.000 0.000 0.262 251 I C 1.702 177.473 176.117 -0.578 0.000 1.225 251 I CA 1.320 62.370 61.300 -0.415 0.000 1.472 251 I CB -0.371 37.341 38.000 -0.481 0.000 1.094 251 I HN 0.246 nan 8.210 nan 0.000 0.454 252 N N 1.029 119.468 118.700 -0.436 0.000 2.388 252 N HA 0.191 4.931 4.740 -0.000 0.000 0.176 252 N C 1.748 176.871 175.510 -0.646 0.000 1.062 252 N CA 0.700 53.366 53.050 -0.640 0.000 0.895 252 N CB 0.484 38.506 38.487 -0.775 0.000 1.018 252 N HN 0.413 nan 8.380 nan 0.000 0.456 253 L N 0.372 121.385 121.223 -0.350 0.000 2.408 253 L HA 0.245 4.585 4.340 -0.000 0.000 0.215 253 L C 2.275 178.985 176.870 -0.266 0.000 1.081 253 L CA 0.209 54.834 54.840 -0.357 0.000 0.840 253 L CB -0.184 41.781 42.059 -0.156 0.000 1.002 253 L HN -0.019 nan 8.230 nan 0.000 0.468 254 A N 0.667 123.376 122.820 -0.186 0.000 1.948 254 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 254 A C 2.330 179.884 177.584 -0.050 0.000 1.177 254 A CA 1.916 53.901 52.037 -0.087 0.000 0.636 254 A CB -1.327 17.646 19.000 -0.045 0.000 0.815 254 A HN 0.440 nan 8.150 nan 0.000 0.449 255 G N -2.143 106.594 108.800 -0.105 0.000 2.479 255 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 255 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 255 G C 1.101 176.108 174.900 0.178 0.000 1.115 255 G CA 0.884 45.978 45.100 -0.009 0.000 0.757 255 G HN 0.639 nan 8.290 nan 0.000 0.560 256 W N 0.301 121.598 121.300 -0.006 0.000 3.003 256 W HA 0.350 5.010 4.660 -0.000 0.000 0.257 256 W C 0.482 176.984 176.519 -0.029 0.000 1.308 256 W CA -1.161 56.179 57.345 -0.008 0.000 1.529 256 W CB -0.666 28.793 29.460 -0.002 0.000 1.115 256 W HN -0.179 nan 8.180 nan 0.000 0.659 257 V N 3.158 123.174 119.914 0.170 0.000 2.479 257 V HA 0.012 4.132 4.120 -0.000 0.000 0.281 257 V C 1.122 177.249 176.094 0.054 0.000 1.031 257 V CA 0.352 62.700 62.300 0.080 0.000 1.038 257 V CB 0.995 32.839 31.823 0.035 0.000 0.981 257 V HN -0.123 nan 8.190 nan 0.000 0.478 258 K N 2.724 123.145 120.400 0.036 0.000 2.373 258 K HA 0.225 4.545 4.320 -0.000 0.000 0.200 258 K C 0.453 177.058 176.600 0.008 0.000 1.054 258 K CA 0.014 56.313 56.287 0.020 0.000 1.065 258 K CB 0.613 33.120 32.500 0.012 0.000 0.886 258 K HN 0.672 nan 8.250 nan 0.000 0.546 259 Q N 1.017 120.821 119.800 0.006 0.000 2.306 259 Q HA 0.252 4.592 4.340 -0.000 0.000 0.241 259 Q C -2.519 173.486 176.000 0.007 0.000 0.948 259 Q CA -1.935 53.864 55.803 -0.006 0.000 0.886 259 Q CB 0.118 28.852 28.738 -0.007 0.000 1.227 259 Q HN -0.145 nan 8.270 nan 0.000 0.457 260 P HA 0.014 nan 4.420 nan 0.000 0.264 260 P C -1.051 176.356 177.300 0.179 0.000 1.193 260 P CA 0.277 63.403 63.100 0.043 0.000 0.763 260 P CB 0.677 32.266 31.700 -0.185 0.000 0.810 261 T N 3.729 118.379 114.554 0.161 0.000 2.861 261 T HA 0.562 4.912 4.350 -0.000 0.000 0.287 261 T C -0.913 173.736 174.700 -0.084 0.000 1.003 261 T CA -0.432 61.704 62.100 0.060 0.000 0.977 261 T CB 0.975 69.871 68.868 0.046 0.000 0.996 261 T HN 0.115 nan 8.240 nan 0.000 0.448 262 L N 3.527 124.545 121.223 -0.342 0.000 2.356 262 L HA 0.755 5.095 4.340 -0.000 0.000 0.277 262 L C -1.119 175.679 176.870 -0.121 0.000 0.996 262 L CA -0.482 54.124 54.840 -0.390 0.000 0.822 262 L CB 1.263 42.721 42.059 -1.002 0.000 1.256 262 L HN 0.718 nan 8.230 nan 0.000 0.413 263 M N 3.608 123.158 119.600 -0.084 0.000 2.690 263 M HA 0.887 5.367 4.480 -0.000 0.000 0.302 263 M C -0.795 175.273 176.300 -0.386 0.000 1.234 263 M CA -0.678 54.516 55.300 -0.176 0.000 0.853 263 M CB 2.380 34.856 32.600 -0.206 0.000 1.748 263 M HN 0.714 nan 8.290 nan 0.000 0.469 264 A N 1.683 124.123 122.820 -0.634 0.000 2.498 264 A HA 0.952 5.271 4.320 -0.000 0.000 0.298 264 A C -1.831 175.547 177.584 -0.343 0.000 1.075 264 A CA -0.560 51.005 52.037 -0.786 0.000 0.714 264 A CB 1.756 19.636 19.000 -1.867 0.000 1.299 264 A HN 0.737 nan 8.150 nan 0.000 0.407 265 I N 0.354 120.841 120.570 -0.137 0.000 2.680 265 I HA 0.635 4.805 4.170 -0.000 0.000 0.291 265 I C -0.005 176.209 176.117 0.161 0.000 1.244 265 I CA 0.012 61.341 61.300 0.049 0.000 1.042 265 I CB 2.035 40.008 38.000 -0.044 0.000 1.277 265 I HN 0.912 nan 8.210 nan 0.000 0.423 266 G N 6.592 115.514 108.800 0.204 0.000 2.343 266 G HA2 0.471 4.431 3.960 -0.000 0.000 0.319 266 G HA3 0.471 4.431 3.960 -0.000 0.000 0.319 266 G C 0.469 175.484 174.900 0.191 0.000 1.126 266 G CA -0.549 44.693 45.100 0.236 0.000 0.889 266 G HN 0.745 nan 8.290 nan 0.000 0.457 267 L N 2.240 123.556 121.223 0.155 0.000 2.456 267 L HA 0.041 4.381 4.340 -0.000 0.000 0.224 267 L C 1.806 178.769 176.870 0.155 0.000 1.148 267 L CA 0.855 55.757 54.840 0.103 0.000 0.825 267 L CB -0.189 41.881 42.059 0.017 0.000 0.937 267 L HN 0.743 nan 8.230 nan 0.000 0.450 268 I N -4.693 116.001 120.570 0.208 0.000 3.927 268 I HA 0.233 4.403 4.170 -0.000 0.000 0.332 268 I C 0.205 176.498 176.117 0.293 0.000 1.485 268 I CA -0.520 60.955 61.300 0.291 0.000 1.131 268 I CB 0.002 38.101 38.000 0.165 0.000 1.092 268 I HN -0.117 nan 8.210 nan 0.000 0.410 269 D N 3.063 123.643 120.400 0.300 0.000 2.382 269 D HA 0.036 4.676 4.640 -0.000 0.000 0.259 269 D C 0.539 177.009 176.300 0.283 0.000 1.224 269 D CA 0.414 54.547 54.000 0.222 0.000 0.894 269 D CB 1.194 42.110 40.800 0.193 0.000 1.127 269 D HN 0.361 nan 8.370 nan 0.000 0.487 270 K N 3.157 123.585 120.400 0.047 0.000 2.367 270 K HA 0.195 4.514 4.320 -0.000 0.000 0.194 270 K C 1.516 178.112 176.600 -0.007 0.000 1.027 270 K CA 0.044 56.269 56.287 -0.103 0.000 1.075 270 K CB 0.851 33.169 32.500 -0.304 0.000 0.845 270 K HN 0.453 nan 8.250 nan 0.000 0.529 271 I N 0.544 121.078 120.570 -0.061 0.000 2.512 271 I HA -0.084 4.086 4.170 -0.000 0.000 0.247 271 I C 0.697 176.825 176.117 0.017 0.000 1.094 271 I CA 0.775 61.964 61.300 -0.185 0.000 1.427 271 I CB 0.359 37.941 38.000 -0.695 0.000 1.149 271 I HN 0.022 nan 8.210 nan 0.000 0.438 272 T N 0.050 114.653 114.554 0.082 0.000 3.253 272 T HA 0.418 4.768 4.350 -0.000 0.000 0.391 272 T C -2.573 172.333 174.700 0.343 0.000 1.527 272 T CA -2.097 60.215 62.100 0.355 0.000 1.268 272 T CB 0.415 69.537 68.868 0.423 0.000 1.126 272 T HN -0.180 nan 8.240 nan 0.000 0.620 273 P HA 0.066 nan 4.420 nan 0.000 0.263 273 P C -1.732 175.690 177.300 0.203 0.000 1.175 273 P CA -0.934 62.346 63.100 0.300 0.000 0.761 273 P CB 0.204 32.051 31.700 0.245 0.000 0.794 274 P HA -0.291 nan 4.420 nan 0.000 0.216 274 P C 1.598 179.053 177.300 0.259 0.000 1.157 274 P CA 2.223 65.441 63.100 0.195 0.000 0.880 274 P CB -0.340 31.394 31.700 0.056 0.000 0.791 275 S N -1.150 114.574 115.700 0.039 0.000 2.383 275 S HA -0.206 4.263 4.470 -0.000 0.000 0.229 275 S C 1.991 176.742 174.600 0.252 0.000 1.030 275 S CA 2.179 60.386 58.200 0.011 0.000 1.002 275 S CB -2.207 60.787 63.200 -0.344 0.000 0.829 275 S HN 0.337 nan 8.310 nan 0.000 0.467 276 T N -0.180 114.490 114.554 0.195 0.000 2.904 276 T HA 0.073 4.423 4.350 -0.000 0.000 0.267 276 T C 1.761 176.598 174.700 0.229 0.000 1.059 276 T CA 1.016 63.239 62.100 0.206 0.000 1.137 276 T CB -0.792 68.151 68.868 0.126 0.000 0.879 276 T HN 0.270 nan 8.240 nan 0.000 0.467 277 V N 0.128 120.191 119.914 0.248 0.000 2.407 277 V HA 0.069 4.189 4.120 -0.000 0.000 0.245 277 V C 2.308 178.502 176.094 0.168 0.000 1.041 277 V CA 1.152 63.559 62.300 0.180 0.000 1.040 277 V CB -0.925 30.978 31.823 0.133 0.000 0.671 277 V HN 0.342 nan 8.190 nan 0.000 0.455 278 F N 1.057 121.097 119.950 0.150 0.000 2.171 278 F HA -0.141 4.385 4.527 -0.000 0.000 0.300 278 F C 2.447 178.371 175.800 0.206 0.000 1.090 278 F CA 1.428 59.538 58.000 0.184 0.000 1.293 278 F CB -0.731 38.369 39.000 0.167 0.000 1.013 278 F HN 0.086 nan 8.300 nan 0.000 0.486 279 A N -0.016 123.043 122.820 0.398 0.000 1.883 279 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 279 A C 2.425 180.134 177.584 0.208 0.000 1.186 279 A CA 2.013 54.179 52.037 0.214 0.000 0.624 279 A CB -1.365 17.756 19.000 0.202 0.000 0.822 279 A HN 0.328 nan 8.150 nan 0.000 0.444 280 A N -1.559 121.365 122.820 0.172 0.000 1.877 280 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 280 A C 2.172 179.830 177.584 0.123 0.000 1.186 280 A CA 1.723 53.831 52.037 0.118 0.000 0.620 280 A CB -0.939 18.107 19.000 0.076 0.000 0.822 280 A HN 0.738 nan 8.150 nan 0.000 0.443 281 Y N 1.667 121.961 120.300 -0.009 0.000 2.128 281 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 281 Y C 1.915 177.792 175.900 -0.038 0.000 1.154 281 Y CA 2.199 60.265 58.100 -0.056 0.000 1.149 281 Y CB -0.313 38.055 38.460 -0.153 0.000 0.976 281 Y HN 0.333 nan 8.280 nan 0.000 0.505 282 N N -0.773 117.887 118.700 -0.066 0.000 2.573 282 N HA -0.148 4.591 4.740 -0.000 0.000 0.187 282 N C 1.037 176.342 175.510 -0.342 0.000 1.107 282 N CA 1.005 53.919 53.050 -0.225 0.000 0.918 282 N CB -0.387 38.029 38.487 -0.119 0.000 0.966 282 N HN 0.559 nan 8.380 nan 0.000 0.448 283 H N -0.287 118.687 119.070 -0.161 0.000 2.551 283 H HA 0.244 4.800 4.556 -0.000 0.000 0.271 283 H C 0.309 175.543 175.328 -0.157 0.000 0.984 283 H CA -0.119 55.836 56.048 -0.155 0.000 1.164 283 H CB 0.847 30.520 29.762 -0.148 0.000 1.437 283 H HN 0.087 nan 8.280 nan 0.000 0.550 284 L N 1.414 122.562 121.223 -0.124 0.000 2.349 284 L HA 0.158 4.498 4.340 -0.000 0.000 0.275 284 L C 0.489 177.272 176.870 -0.144 0.000 1.115 284 L CA 0.201 54.964 54.840 -0.128 0.000 0.820 284 L CB 1.112 43.061 42.059 -0.183 0.000 1.135 284 L HN 0.030 nan 8.230 nan 0.000 0.445 285 E N 2.156 122.312 120.200 -0.073 0.000 2.795 285 E HA 0.335 4.685 4.350 -0.000 0.000 0.226 285 E C -0.871 175.710 176.600 -0.031 0.000 1.088 285 E CA -0.060 56.304 56.400 -0.058 0.000 0.812 285 E CB 1.225 30.908 29.700 -0.028 0.000 1.328 285 E HN 0.618 nan 8.360 nan 0.000 0.410 286 T N 0.763 115.292 114.554 -0.041 0.000 2.663 286 T HA 0.069 4.419 4.350 -0.000 0.000 0.305 286 T C -1.608 173.093 174.700 0.001 0.000 1.660 286 T CA -0.805 61.289 62.100 -0.010 0.000 0.976 286 T CB 0.953 69.822 68.868 0.002 0.000 1.705 286 T HN 0.082 nan 8.240 nan 0.000 0.494 287 D N 2.791 123.209 120.400 0.030 0.000 2.349 287 D HA 0.315 4.955 4.640 -0.000 0.000 0.266 287 D C 0.175 176.532 176.300 0.095 0.000 1.293 287 D CA 0.512 54.551 54.000 0.066 0.000 0.926 287 D CB 0.387 41.238 40.800 0.085 0.000 1.090 287 D HN 0.563 nan 8.370 nan 0.000 0.502 288 K N 0.758 121.218 120.400 0.100 0.000 2.466 288 K HA 0.746 5.066 4.320 -0.000 0.000 0.260 288 K C -1.305 175.436 176.600 0.236 0.000 1.011 288 K CA -0.993 55.389 56.287 0.158 0.000 0.871 288 K CB 2.556 35.111 32.500 0.091 0.000 1.404 288 K HN 0.004 nan 8.250 nan 0.000 0.450 289 D N 0.440 121.010 120.400 0.283 0.000 2.878 289 D HA 0.273 4.912 4.640 -0.000 0.000 0.211 289 D C -2.206 174.026 176.300 -0.114 0.000 1.271 289 D CA -0.551 53.538 54.000 0.148 0.000 0.845 289 D CB 1.847 42.702 40.800 0.091 0.000 1.679 289 D HN 0.491 nan 8.370 nan 0.000 0.536 290 L N 3.211 124.161 121.223 -0.455 0.000 2.319 290 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 290 L C -0.982 175.623 176.870 -0.442 0.000 1.005 290 L CA -0.476 53.919 54.840 -0.742 0.000 0.828 290 L CB 1.042 42.173 42.059 -1.546 0.000 1.227 290 L HN 0.173 nan 8.230 nan 0.000 0.415 291 K N 4.706 124.910 120.400 -0.327 0.000 2.276 291 K HA 0.436 4.755 4.320 -0.000 0.000 0.285 291 K C -0.967 175.335 176.600 -0.495 0.000 1.062 291 K CA -0.384 55.705 56.287 -0.330 0.000 0.918 291 K CB 1.680 34.150 32.500 -0.050 0.000 1.055 291 K HN 0.427 nan 8.250 nan 0.000 0.477 292 V N 4.892 124.485 119.914 -0.536 0.000 2.370 292 V HA 0.261 4.381 4.120 -0.000 0.000 0.283 292 V C -0.871 174.907 176.094 -0.526 0.000 1.023 292 V CA -0.796 61.282 62.300 -0.371 0.000 0.857 292 V CB 0.425 32.167 31.823 -0.135 0.000 0.985 292 V HN 0.506 nan 8.190 nan 0.000 0.443 293 Y N 4.371 124.667 120.300 -0.008 0.000 2.464 293 Y HA 0.427 4.977 4.550 -0.000 0.000 0.326 293 Y C 1.136 177.084 175.900 0.081 0.000 0.969 293 Y CA -0.851 57.285 58.100 0.060 0.000 1.270 293 Y CB 1.202 39.690 38.460 0.046 0.000 1.103 293 Y HN 0.606 nan 8.280 nan 0.000 0.491 294 R N 1.543 122.068 120.500 0.042 0.000 2.096 294 R HA -0.217 4.123 4.340 -0.000 0.000 0.240 294 R C 0.339 176.472 176.300 -0.278 0.000 1.139 294 R CA 2.070 58.032 56.100 -0.230 0.000 0.952 294 R CB -0.531 29.419 30.300 -0.583 0.000 0.854 294 R HN 0.692 nan 8.270 nan 0.000 0.436 295 Y N -1.285 119.152 120.300 0.228 0.000 2.470 295 Y HA 0.304 4.853 4.550 -0.000 0.000 0.284 295 Y C -0.301 175.518 175.900 -0.135 0.000 1.188 295 Y CA -0.524 57.603 58.100 0.045 0.000 1.269 295 Y CB 0.037 38.468 38.460 -0.049 0.000 1.094 295 Y HN -0.126 nan 8.280 nan 0.000 0.518 296 F N -0.961 119.087 119.950 0.164 0.000 2.556 296 F HA 0.713 5.240 4.527 -0.000 0.000 0.327 296 F C 0.944 176.788 175.800 0.073 0.000 1.059 296 F CA -1.107 56.955 58.000 0.104 0.000 0.953 296 F CB 1.323 40.354 39.000 0.052 0.000 1.227 296 F HN -0.109 nan 8.300 nan 0.000 0.478 297 G N -1.056 107.869 108.800 0.209 0.000 3.175 297 G HA2 0.163 4.123 3.960 -0.000 0.000 0.153 297 G HA3 0.163 4.123 3.960 -0.000 0.000 0.153 297 G C -1.317 173.568 174.900 -0.026 0.000 1.216 297 G CA -0.425 44.740 45.100 0.109 0.000 0.943 297 G HN 0.588 nan 8.290 nan 0.000 0.611 298 H N 1.426 120.376 119.070 -0.200 0.000 3.092 298 H HA 0.390 4.946 4.556 -0.000 0.000 0.263 298 H C 0.256 175.445 175.328 -0.232 0.000 1.611 298 H CA 0.347 56.114 56.048 -0.467 0.000 1.457 298 H CB -0.561 29.026 29.762 -0.292 0.000 1.731 298 H HN 0.550 nan 8.280 nan 0.000 0.532 299 E N 2.121 122.189 120.200 -0.221 0.000 2.442 299 E HA 0.068 4.418 4.350 -0.000 0.000 0.278 299 E C -1.253 175.493 176.600 0.244 0.000 1.082 299 E CA -1.128 55.329 56.400 0.095 0.000 0.861 299 E CB 0.509 30.315 29.700 0.178 0.000 1.462 299 E HN 0.187 nan 8.360 nan 0.000 0.458 300 F N 1.935 121.965 119.950 0.133 0.000 2.541 300 F HA 0.358 4.884 4.527 -0.000 0.000 0.378 300 F C -0.390 175.426 175.800 0.027 0.000 1.068 300 F CA -0.144 57.916 58.000 0.100 0.000 1.199 300 F CB 0.287 39.333 39.000 0.075 0.000 1.091 300 F HN 0.292 nan 8.300 nan 0.000 0.555 301 I N 9.951 130.081 120.570 -0.734 0.000 2.371 301 I HA 0.188 4.358 4.170 -0.000 0.000 0.282 301 I C -1.710 173.698 176.117 -1.181 0.000 1.031 301 I CA -1.855 58.821 61.300 -1.040 0.000 1.180 301 I CB 1.269 38.624 38.000 -1.076 0.000 1.336 301 I HN 0.498 nan 8.210 nan 0.000 0.467 302 P HA -0.281 nan 4.420 nan 0.000 0.215 302 P C 1.608 178.659 177.300 -0.416 0.000 1.163 302 P CA 1.654 64.383 63.100 -0.617 0.000 0.894 302 P CB 0.309 31.887 31.700 -0.203 0.000 0.791 303 A N -1.523 121.055 122.820 -0.402 0.000 1.940 303 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 303 A C 2.120 179.628 177.584 -0.127 0.000 1.176 303 A CA 1.599 53.526 52.037 -0.185 0.000 0.631 303 A CB -1.845 17.131 19.000 -0.041 0.000 0.814 303 A HN 0.171 nan 8.150 nan 0.000 0.446 304 F N 0.272 119.923 119.950 -0.499 0.000 2.325 304 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 304 F C 2.254 177.942 175.800 -0.187 0.000 1.090 304 F CA 1.731 59.564 58.000 -0.278 0.000 1.392 304 F CB -0.277 38.474 39.000 -0.416 0.000 1.053 304 F HN 0.306 nan 8.300 nan 0.000 0.521 305 Q N 0.072 119.695 119.800 -0.296 0.000 2.124 305 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 305 Q C 2.034 177.931 176.000 -0.171 0.000 0.977 305 Q CA 2.495 58.175 55.803 -0.206 0.000 0.850 305 Q CB -0.734 27.969 28.738 -0.059 0.000 0.901 305 Q HN 0.348 nan 8.270 nan 0.000 0.429 306 T N 0.897 115.372 114.554 -0.132 0.000 2.777 306 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 306 T C 1.350 175.999 174.700 -0.085 0.000 1.040 306 T CA 1.277 63.338 62.100 -0.064 0.000 1.141 306 T CB -0.147 68.708 68.868 -0.022 0.000 0.868 306 T HN 0.334 nan 8.240 nan 0.000 0.444 307 E N 1.326 121.430 120.200 -0.160 0.000 2.051 307 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 307 E C 2.198 178.663 176.600 -0.226 0.000 0.991 307 E CA 1.020 57.321 56.400 -0.165 0.000 0.799 307 E CB -0.262 29.324 29.700 -0.191 0.000 0.748 307 E HN 0.483 nan 8.360 nan 0.000 0.449 308 K N 0.956 121.065 120.400 -0.484 0.000 2.009 308 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 308 K C 2.397 179.000 176.600 0.006 0.000 1.049 308 K CA 1.062 57.144 56.287 -0.342 0.000 0.929 308 K CB -0.179 32.063 32.500 -0.429 0.000 0.714 308 K HN 0.032 nan 8.250 nan 0.000 0.440 309 L N 0.550 121.788 121.223 0.024 0.000 2.083 309 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 309 L C 2.744 179.701 176.870 0.145 0.000 1.083 309 L CA 1.353 56.267 54.840 0.123 0.000 0.752 309 L CB -0.470 41.630 42.059 0.069 0.000 0.899 309 L HN 0.324 nan 8.230 nan 0.000 0.433 310 S N -0.251 115.508 115.700 0.099 0.000 2.355 310 S HA -0.229 4.241 4.470 -0.000 0.000 0.222 310 S C 2.008 176.683 174.600 0.126 0.000 1.031 310 S CA 1.192 59.450 58.200 0.096 0.000 0.993 310 S CB -0.354 62.888 63.200 0.070 0.000 0.859 310 S HN 0.401 nan 8.310 nan 0.000 0.453 311 F N 1.971 121.925 119.950 0.007 0.000 2.102 311 F HA 0.017 4.543 4.527 -0.000 0.000 0.298 311 F C 1.860 177.730 175.800 0.117 0.000 1.105 311 F CA 1.607 59.641 58.000 0.056 0.000 1.239 311 F CB -0.321 38.709 39.000 0.050 0.000 0.991 311 F HN 0.196 nan 8.300 nan 0.000 0.474 312 L N -0.017 121.367 121.223 0.268 0.000 2.093 312 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 312 L C 2.601 179.584 176.870 0.189 0.000 1.085 312 L CA 1.683 56.623 54.840 0.166 0.000 0.755 312 L CB -0.934 41.170 42.059 0.075 0.000 0.904 312 L HN 0.303 nan 8.230 nan 0.000 0.435 313 Q N 0.855 120.775 119.800 0.201 0.000 2.050 313 Q HA -0.273 4.066 4.340 -0.000 0.000 0.202 313 Q C 2.298 178.315 176.000 0.027 0.000 0.980 313 Q CA 1.832 57.733 55.803 0.164 0.000 0.840 313 Q CB 0.007 28.828 28.738 0.138 0.000 0.898 313 Q HN 0.347 nan 8.270 nan 0.000 0.424 314 K N -0.797 119.550 120.400 -0.088 0.000 2.026 314 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 314 K C 1.739 178.144 176.600 -0.325 0.000 1.048 314 K CA 1.621 57.759 56.287 -0.249 0.000 0.929 314 K CB -0.104 32.151 32.500 -0.409 0.000 0.713 314 K HN 0.429 nan 8.250 nan 0.000 0.439 315 H N -0.571 118.386 119.070 -0.190 0.000 2.525 315 H HA 0.103 4.658 4.556 -0.000 0.000 0.275 315 H C 1.770 177.063 175.328 -0.058 0.000 0.984 315 H CA 0.873 56.812 56.048 -0.182 0.000 1.264 315 H CB 0.501 30.047 29.762 -0.360 0.000 1.432 315 H HN 0.211 nan 8.280 nan 0.000 0.549 316 L N -1.263 120.032 121.223 0.120 0.000 2.738 316 L HA 0.017 4.357 4.340 -0.000 0.000 0.175 316 L C 2.038 178.994 176.870 0.143 0.000 1.125 316 L CA -0.026 54.916 54.840 0.170 0.000 0.857 316 L CB -0.166 42.069 42.059 0.293 0.000 1.300 316 L HN -0.008 nan 8.230 nan 0.000 0.499 317 L N 0.570 121.886 121.223 0.155 0.000 1.989 317 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 317 L C 1.020 177.902 176.870 0.019 0.000 1.071 317 L CA 1.498 56.357 54.840 0.033 0.000 0.749 317 L CB -0.478 41.592 42.059 0.018 0.000 0.890 317 L HN 0.078 nan 8.230 nan 0.000 0.431 318 L N 0.000 121.235 121.223 0.020 0.000 2.949 318 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 318 L CA 0.000 54.842 54.840 0.003 0.000 0.813 318 L CB 0.000 42.062 42.059 0.006 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502