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 2jj4_1_B DATA FIRST_RESID 8 DATA SEQUENCE AGAADRVRIL SEALPYLQQF AGRTVVVKYG GAAMKQEELK EAVMRDIVFL DATA SEQUENCE ACVGMRPVVV HGGGPEINAW LGRVGIEPQF HNGLRVTDAD TMEVVEMVLV DATA SEQUENCE GRVNKDIVSR INTTGGRAVG FCGTDGRLVL ARPHDQEGIG FVGEVNSVNS DATA SEQUENCE EVIEPLLERG YIPVISSVAA DENGQSFNIN ADTVAGEIAA ALNAEKLILL DATA SEQUENCE TDTRGILEDP KRPESLIPRL NIPQSRELIA QGIVGGGMIP KVDCCIRSLA DATA SEQUENCE QGVRAAHIID GRIPHALLLE IFTDAGIGTM IVGS 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.583 177.584 -0.002 0.000 1.274 8 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 8 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 9 G N -1.795 107.004 108.800 -0.002 0.000 2.313 9 G HA2 0.684 4.645 3.960 0.001 0.000 0.296 9 G HA3 0.684 4.645 3.960 0.001 0.000 0.296 9 G C -0.013 174.886 174.900 -0.003 0.000 1.356 9 G CA 0.725 45.823 45.100 -0.002 0.000 0.833 9 G HN 1.550 nan 8.290 nan 0.000 0.552 10 A N -1.065 121.753 122.820 -0.004 0.000 1.791 10 A HA 0.856 5.176 4.320 0.001 0.000 0.177 10 A C 1.184 178.765 177.584 -0.005 0.000 1.851 10 A CA 1.489 53.524 52.037 -0.004 0.000 1.130 10 A CB -0.317 18.680 19.000 -0.004 0.000 0.958 10 A HN 2.386 nan 8.150 nan 0.000 0.637 11 A N 1.027 123.843 122.820 -0.006 0.000 2.506 11 A HA 0.508 4.829 4.320 0.001 0.000 0.320 11 A C -0.490 177.089 177.584 -0.009 0.000 1.424 11 A CA 0.032 52.064 52.037 -0.009 0.000 1.044 11 A CB -0.467 18.527 19.000 -0.010 0.000 1.140 11 A HN 0.314 nan 8.150 nan 0.000 0.538 12 D N 2.146 122.542 120.400 -0.008 0.000 2.690 12 D HA 0.027 4.668 4.640 0.001 0.000 0.236 12 D C 1.740 178.034 176.300 -0.009 0.000 1.218 12 D CA -0.063 53.933 54.000 -0.007 0.000 0.829 12 D CB 0.060 40.858 40.800 -0.004 0.000 1.009 12 D HN 0.646 nan 8.370 nan 0.000 0.482 13 R N -0.948 119.544 120.500 -0.014 0.000 2.355 13 R HA -0.093 4.247 4.340 0.001 0.000 0.219 13 R C 1.424 177.713 176.300 -0.018 0.000 1.107 13 R CA 0.531 56.618 56.100 -0.021 0.000 1.021 13 R CB -0.536 29.747 30.300 -0.028 0.000 0.852 13 R HN 0.142 nan 8.270 nan 0.000 0.475 14 V N 1.760 121.667 119.914 -0.011 0.000 2.307 14 V HA -0.276 3.844 4.120 0.001 0.000 0.245 14 V C 3.242 179.335 176.094 -0.001 0.000 1.045 14 V CA 2.599 64.895 62.300 -0.006 0.000 1.024 14 V CB -0.859 30.962 31.823 -0.003 0.000 0.651 14 V HN 0.613 nan 8.190 nan 0.000 0.449 15 R N -0.063 120.437 120.500 -0.000 0.000 2.091 15 R HA -0.168 4.173 4.340 0.001 0.000 0.238 15 R C 2.141 178.447 176.300 0.009 0.000 1.136 15 R CA 2.428 58.532 56.100 0.006 0.000 0.959 15 R CB -1.888 28.415 30.300 0.005 0.000 0.856 15 R HN 0.688 nan 8.270 nan 0.000 0.437 16 I N 0.038 120.609 120.570 0.001 0.000 2.761 16 I HA 0.428 4.598 4.170 0.001 0.000 0.261 16 I C 2.999 179.113 176.117 -0.005 0.000 1.198 16 I CA 1.803 63.102 61.300 -0.002 0.000 1.482 16 I CB -1.283 36.706 38.000 -0.018 0.000 1.100 16 I HN 0.648 nan 8.210 nan 0.000 0.445 17 L N -1.106 120.111 121.223 -0.009 0.000 2.095 17 L HA 0.014 4.354 4.340 0.001 0.000 0.204 17 L C 2.730 179.611 176.870 0.020 0.000 1.080 17 L CA 2.449 57.283 54.840 -0.009 0.000 0.759 17 L CB -1.613 40.440 42.059 -0.011 0.000 0.914 17 L HN 0.561 nan 8.230 nan 0.000 0.439 18 S N -1.329 114.385 115.700 0.023 0.000 2.442 18 S HA -0.223 4.247 4.470 0.001 0.000 0.236 18 S C 1.968 176.602 174.600 0.057 0.000 1.007 18 S CA 1.505 59.725 58.200 0.033 0.000 0.965 18 S CB -0.391 62.822 63.200 0.022 0.000 0.773 18 S HN 0.799 nan 8.310 nan 0.000 0.504 19 E N 0.087 120.329 120.200 0.070 0.000 2.427 19 E HA 0.102 4.453 4.350 0.001 0.000 0.196 19 E C 1.904 178.643 176.600 0.232 0.000 1.028 19 E CA 0.547 57.018 56.400 0.118 0.000 0.864 19 E CB -0.048 29.714 29.700 0.104 0.000 0.813 19 E HN 0.596 nan 8.360 nan 0.000 0.514 20 A N 1.245 124.183 122.820 0.197 0.000 2.123 20 A HA -0.021 4.300 4.320 0.001 0.000 0.214 20 A C 1.993 179.797 177.584 0.366 0.000 1.152 20 A CA 0.050 52.277 52.037 0.316 0.000 0.728 20 A CB -0.224 18.820 19.000 0.072 0.000 0.814 20 A HN 0.226 nan 8.150 nan 0.000 0.464 21 L N 0.558 121.894 121.223 0.188 0.000 2.021 21 L HA -0.135 4.205 4.340 0.001 0.000 0.215 21 L C -0.782 176.133 176.870 0.075 0.000 1.074 21 L CA 2.694 57.603 54.840 0.114 0.000 0.760 21 L CB -1.639 40.453 42.059 0.055 0.000 0.889 21 L HN 0.200 nan 8.230 nan 0.000 0.433 22 P HA -0.159 nan 4.420 nan 0.000 0.217 22 P C 1.183 178.354 177.300 -0.215 0.000 1.150 22 P CA 1.572 64.561 63.100 -0.184 0.000 0.832 22 P CB -0.134 31.345 31.700 -0.368 0.000 0.787 23 Y N -0.928 119.394 120.300 0.038 0.000 2.220 23 Y HA -0.062 4.488 4.550 0.001 0.000 0.291 23 Y C 2.367 178.303 175.900 0.059 0.000 1.129 23 Y CA 0.657 58.758 58.100 0.003 0.000 1.161 23 Y CB -1.600 37.008 38.460 0.247 0.000 0.997 23 Y HN -0.187 nan 8.280 nan 0.000 0.522 24 L N -0.098 121.387 121.223 0.436 0.000 2.042 24 L HA -0.300 4.041 4.340 0.001 0.000 0.210 24 L C 2.410 179.367 176.870 0.145 0.000 1.076 24 L CA 1.616 56.674 54.840 0.364 0.000 0.749 24 L CB -0.569 41.646 42.059 0.259 0.000 0.893 24 L HN 0.310 nan 8.230 nan 0.000 0.432 25 Q N -1.012 118.815 119.800 0.044 0.000 2.123 25 Q HA -0.222 4.118 4.340 0.001 0.000 0.199 25 Q C 2.280 178.221 176.000 -0.098 0.000 0.966 25 Q CA 1.043 56.833 55.803 -0.022 0.000 0.845 25 Q CB -0.068 28.643 28.738 -0.044 0.000 0.907 25 Q HN 0.454 nan 8.270 nan 0.000 0.439 26 Q N -0.175 119.480 119.800 -0.242 0.000 2.124 26 Q HA -0.126 4.214 4.340 0.001 0.000 0.202 26 Q C 0.567 176.255 176.000 -0.520 0.000 0.977 26 Q CA 1.207 56.719 55.803 -0.485 0.000 0.850 26 Q CB 0.236 28.488 28.738 -0.810 0.000 0.901 26 Q HN 0.405 nan 8.270 nan 0.000 0.429 27 F N -0.458 119.514 119.950 0.036 0.000 2.668 27 F HA 0.412 4.940 4.527 0.000 0.000 0.301 27 F C 0.463 176.282 175.800 0.032 0.000 1.106 27 F CA -0.681 57.329 58.000 0.017 0.000 1.289 27 F CB 0.390 39.374 39.000 -0.027 0.000 1.006 27 F HN -0.122 nan 8.300 nan 0.000 0.535 28 A N 0.854 123.751 122.820 0.128 0.000 2.545 28 A HA 0.376 4.696 4.320 0.001 0.000 0.253 28 A C 1.548 179.185 177.584 0.088 0.000 1.074 28 A CA 0.936 53.032 52.037 0.099 0.000 0.760 28 A CB -0.761 18.271 19.000 0.053 0.000 1.005 28 A HN 1.020 nan 8.150 nan 0.000 0.506 29 G N 2.165 111.013 108.800 0.080 0.000 2.184 29 G HA2 -0.235 3.725 3.960 0.001 0.000 0.264 29 G HA3 -0.235 3.725 3.960 0.001 0.000 0.264 29 G C 0.495 175.437 174.900 0.070 0.000 0.975 29 G CA 0.451 45.588 45.100 0.061 0.000 0.642 29 G HN 0.821 nan 8.290 nan 0.000 0.536 30 R N 0.452 121.011 120.500 0.099 0.000 2.560 30 R HA 0.544 4.885 4.340 0.001 0.000 0.270 30 R C 0.100 176.433 176.300 0.055 0.000 1.074 30 R CA 0.043 56.197 56.100 0.090 0.000 1.140 30 R CB 0.287 30.673 30.300 0.143 0.000 1.073 30 R HN 0.185 nan 8.270 nan 0.000 0.527 31 T N 0.975 115.551 114.554 0.036 0.000 2.829 31 T HA 0.421 4.771 4.350 0.001 0.000 0.282 31 T C -0.314 174.384 174.700 -0.003 0.000 0.990 31 T CA -0.512 61.602 62.100 0.023 0.000 1.028 31 T CB 1.376 70.262 68.868 0.029 0.000 0.951 31 T HN 0.160 nan 8.240 nan 0.000 0.460 32 V N 3.654 123.564 119.914 -0.005 0.000 2.482 32 V HA 0.355 4.475 4.120 0.001 0.000 0.295 32 V C -0.328 175.769 176.094 0.005 0.000 1.026 32 V CA -0.859 61.423 62.300 -0.029 0.000 0.856 32 V CB 1.850 33.632 31.823 -0.070 0.000 1.001 32 V HN 0.708 nan 8.190 nan 0.000 0.424 33 V N 5.977 125.900 119.914 0.015 0.000 2.364 33 V HA 0.433 4.553 4.120 0.001 0.000 0.272 33 V C -0.022 176.099 176.094 0.044 0.000 1.036 33 V CA -0.392 61.931 62.300 0.038 0.000 0.880 33 V CB 1.685 33.533 31.823 0.042 0.000 0.991 33 V HN 0.621 nan 8.190 nan 0.000 0.460 34 V N 4.517 124.468 119.914 0.062 0.000 2.459 34 V HA 0.601 4.721 4.120 0.001 0.000 0.295 34 V C 0.457 176.620 176.094 0.116 0.000 1.029 34 V CA -0.874 61.472 62.300 0.078 0.000 0.874 34 V CB 1.623 33.494 31.823 0.080 0.000 0.985 34 V HN 0.885 nan 8.190 nan 0.000 0.438 35 K N 3.772 124.239 120.400 0.111 0.000 2.266 35 K HA 0.399 4.720 4.320 0.001 0.000 0.274 35 K C -0.758 175.940 176.600 0.162 0.000 1.090 35 K CA -0.552 55.812 56.287 0.128 0.000 0.925 35 K CB 0.304 32.852 32.500 0.081 0.000 1.225 35 K HN 0.737 nan 8.250 nan 0.000 0.458 36 Y N 1.873 122.222 120.300 0.083 0.000 2.486 36 Y HA 0.515 5.066 4.550 0.001 0.000 0.348 36 Y C 0.530 176.481 175.900 0.086 0.000 1.000 36 Y CA -0.177 57.967 58.100 0.074 0.000 1.253 36 Y CB 0.591 39.092 38.460 0.069 0.000 1.140 36 Y HN 0.736 nan 8.280 nan 0.000 0.526 37 G N 2.770 111.370 108.800 -0.332 0.000 2.703 37 G HA2 0.492 4.453 3.960 0.001 0.000 0.294 37 G HA3 0.492 4.453 3.960 0.001 0.000 0.294 37 G C 0.015 174.772 174.900 -0.238 0.000 1.451 37 G CA -0.160 44.760 45.100 -0.299 0.000 0.869 37 G HN 1.350 nan 8.290 nan 0.000 0.516 38 G N 0.630 109.315 108.800 -0.191 0.000 2.677 38 G HA2 -0.017 3.943 3.960 0.001 0.000 0.321 38 G HA3 -0.017 3.943 3.960 0.001 0.000 0.321 38 G C 1.828 176.659 174.900 -0.116 0.000 1.181 38 G CA 2.556 47.585 45.100 -0.118 0.000 0.965 38 G HN 2.167 nan 8.290 nan 0.000 0.548 39 A N 0.203 122.972 122.820 -0.085 0.000 1.865 39 A HA 0.316 4.637 4.320 0.001 0.000 0.217 39 A C 2.916 180.467 177.584 -0.055 0.000 1.191 39 A CA 3.683 55.685 52.037 -0.058 0.000 0.623 39 A CB -1.032 17.945 19.000 -0.039 0.000 0.826 39 A HN 2.208 nan 8.150 nan 0.000 0.444 40 A N -1.753 121.030 122.820 -0.061 0.000 2.235 40 A HA 0.249 4.570 4.320 0.001 0.000 0.208 40 A C 1.953 179.534 177.584 -0.003 0.000 1.172 40 A CA 1.359 53.396 52.037 -0.000 0.000 0.786 40 A CB -0.421 18.621 19.000 0.071 0.000 0.804 40 A HN 0.627 nan 8.150 nan 0.000 0.479 41 M N -1.259 118.224 119.600 -0.194 0.000 2.657 41 M HA 0.126 4.606 4.480 0.001 0.000 0.262 41 M C 2.271 178.546 176.300 -0.041 0.000 1.213 41 M CA 1.339 56.478 55.300 -0.267 0.000 1.182 41 M CB 0.224 32.474 32.600 -0.583 0.000 1.303 41 M HN 0.282 nan 8.290 nan 0.000 0.501 42 K N -0.169 120.203 120.400 -0.046 0.000 2.021 42 K HA 0.071 4.392 4.320 0.001 0.000 0.205 42 K C 1.211 177.814 176.600 0.005 0.000 1.047 42 K CA 0.797 57.077 56.287 -0.012 0.000 0.943 42 K CB -0.757 31.730 32.500 -0.022 0.000 0.725 42 K HN 0.421 nan 8.250 nan 0.000 0.439 43 Q N 0.818 120.618 119.800 -0.001 0.000 2.296 43 Q HA 0.065 4.405 4.340 0.001 0.000 0.263 43 Q C 0.752 176.759 176.000 0.012 0.000 1.026 43 Q CA 0.240 56.044 55.803 0.001 0.000 0.912 43 Q CB 1.550 30.282 28.738 -0.010 0.000 1.198 43 Q HN 0.575 nan 8.270 nan 0.000 0.407 44 E N 4.215 124.422 120.200 0.012 0.000 2.065 44 E HA -0.307 4.043 4.350 0.001 0.000 0.201 44 E C 1.631 178.232 176.600 0.003 0.000 1.016 44 E CA 2.761 59.170 56.400 0.015 0.000 0.818 44 E CB 0.086 29.791 29.700 0.009 0.000 0.749 44 E HN 0.789 nan 8.360 nan 0.000 0.453 45 E N 0.680 120.872 120.200 -0.014 0.000 2.130 45 E HA -0.194 4.157 4.350 0.001 0.000 0.196 45 E C 2.192 178.754 176.600 -0.063 0.000 0.998 45 E CA 1.810 58.187 56.400 -0.039 0.000 0.806 45 E CB -0.930 28.744 29.700 -0.043 0.000 0.738 45 E HN 0.432 nan 8.360 nan 0.000 0.459 46 L N -0.602 120.600 121.223 -0.036 0.000 2.095 46 L HA -0.035 4.305 4.340 0.001 0.000 0.204 46 L C 2.917 179.805 176.870 0.030 0.000 1.080 46 L CA 1.640 56.463 54.840 -0.028 0.000 0.759 46 L CB -0.280 41.776 42.059 -0.004 0.000 0.914 46 L HN 0.335 nan 8.230 nan 0.000 0.439 47 K N 0.422 120.867 120.400 0.076 0.000 2.032 47 K HA -0.242 4.079 4.320 0.001 0.000 0.209 47 K C 2.083 178.716 176.600 0.056 0.000 1.048 47 K CA 1.537 57.913 56.287 0.149 0.000 0.927 47 K CB -0.028 32.565 32.500 0.155 0.000 0.712 47 K HN 0.102 nan 8.250 nan 0.000 0.441 48 E N 0.377 120.589 120.200 0.020 0.000 2.150 48 E HA -0.115 4.236 4.350 0.001 0.000 0.193 48 E C 1.784 178.389 176.600 0.008 0.000 0.985 48 E CA 1.063 57.466 56.400 0.004 0.000 0.814 48 E CB -0.054 29.646 29.700 0.001 0.000 0.752 48 E HN 0.463 nan 8.360 nan 0.000 0.466 49 A N 0.393 123.195 122.820 -0.030 0.000 1.898 49 A HA -0.114 4.207 4.320 0.001 0.000 0.216 49 A C 2.564 180.205 177.584 0.094 0.000 1.181 49 A CA 1.346 53.350 52.037 -0.054 0.000 0.620 49 A CB -0.630 18.109 19.000 -0.435 0.000 0.819 49 A HN 0.151 nan 8.150 nan 0.000 0.442 50 V N 0.334 120.282 119.914 0.057 0.000 2.255 50 V HA -0.329 3.792 4.120 0.001 0.000 0.247 50 V C 2.719 178.823 176.094 0.017 0.000 1.051 50 V CA 2.157 64.496 62.300 0.064 0.000 1.018 50 V CB -0.758 31.110 31.823 0.074 0.000 0.641 50 V HN 0.512 nan 8.190 nan 0.000 0.445 51 M N -0.377 119.198 119.600 -0.042 0.000 2.082 51 M HA -0.224 4.257 4.480 0.001 0.000 0.258 51 M C 2.251 178.563 176.300 0.020 0.000 1.069 51 M CA 1.802 57.071 55.300 -0.052 0.000 1.102 51 M CB -1.503 31.056 32.600 -0.067 0.000 1.336 51 M HN 0.253 nan 8.290 nan 0.000 0.404 52 R N 0.170 120.707 120.500 0.060 0.000 2.096 52 R HA -0.148 4.193 4.340 0.001 0.000 0.235 52 R C 1.851 178.219 176.300 0.113 0.000 1.127 52 R CA 1.354 57.506 56.100 0.086 0.000 0.968 52 R CB -0.205 30.157 30.300 0.103 0.000 0.861 52 R HN 0.403 nan 8.270 nan 0.000 0.440 53 D N 0.394 120.871 120.400 0.129 0.000 2.097 53 D HA -0.148 4.492 4.640 0.001 0.000 0.195 53 D C 1.880 178.298 176.300 0.196 0.000 0.989 53 D CA 0.968 55.061 54.000 0.155 0.000 0.827 53 D CB -0.122 40.772 40.800 0.157 0.000 0.966 53 D HN 0.085 nan 8.370 nan 0.000 0.456 54 I N 0.924 121.564 120.570 0.116 0.000 2.127 54 I HA -0.201 3.969 4.170 0.001 0.000 0.241 54 I C 2.517 178.685 176.117 0.085 0.000 1.075 54 I CA 0.820 62.169 61.300 0.082 0.000 1.334 54 I CB -1.020 36.990 38.000 0.017 0.000 1.040 54 I HN -0.075 nan 8.210 nan 0.000 0.405 55 V N 0.632 120.591 119.914 0.076 0.000 2.427 55 V HA -0.283 3.837 4.120 0.001 0.000 0.248 55 V C 2.355 178.496 176.094 0.079 0.000 1.051 55 V CA 1.567 63.899 62.300 0.054 0.000 1.048 55 V CB -0.889 30.956 31.823 0.036 0.000 0.666 55 V HN 0.292 nan 8.190 nan 0.000 0.456 56 F N 0.618 120.567 119.950 -0.001 0.000 2.102 56 F HA -0.187 4.340 4.527 0.002 0.000 0.298 56 F C 2.064 177.885 175.800 0.034 0.000 1.105 56 F CA 1.718 59.714 58.000 -0.008 0.000 1.239 56 F CB -0.286 38.692 39.000 -0.038 0.000 0.991 56 F HN 0.022 nan 8.300 nan 0.000 0.474 57 L N 0.233 121.538 121.223 0.137 0.000 1.990 57 L HA -0.279 4.062 4.340 0.001 0.000 0.213 57 L C 2.879 179.726 176.870 -0.039 0.000 1.072 57 L CA 1.466 56.355 54.840 0.082 0.000 0.755 57 L CB -1.377 40.785 42.059 0.171 0.000 0.889 57 L HN 0.298 nan 8.230 nan 0.000 0.432 58 A N -0.999 121.810 122.820 -0.017 0.000 1.883 58 A HA -0.314 4.006 4.320 0.001 0.000 0.217 58 A C 2.491 180.024 177.584 -0.086 0.000 1.186 58 A CA 2.037 54.054 52.037 -0.034 0.000 0.624 58 A CB -1.406 17.583 19.000 -0.019 0.000 0.822 58 A HN 0.626 nan 8.150 nan 0.000 0.444 59 C N -1.101 118.118 119.300 -0.135 0.000 2.429 59 C HA -0.063 4.398 4.460 0.001 0.000 0.277 59 C C 2.695 177.563 174.990 -0.204 0.000 1.262 59 C CA 1.338 60.258 59.018 -0.164 0.000 1.733 59 C CB -1.367 26.267 27.740 -0.177 0.000 2.010 59 C HN 0.419 nan 8.230 nan 0.000 0.483 60 V N 0.337 120.058 119.914 -0.322 0.000 2.490 60 V HA 0.094 4.214 4.120 0.001 0.000 0.250 60 V C 2.040 178.066 176.094 -0.113 0.000 1.061 60 V CA 2.367 64.501 62.300 -0.278 0.000 1.064 60 V CB -0.660 30.927 31.823 -0.393 0.000 0.670 60 V HN 0.892 nan 8.190 nan 0.000 0.461 61 G N -1.697 107.058 108.800 -0.075 0.000 2.234 61 G HA2 -0.139 3.822 3.960 0.001 0.000 0.153 61 G HA3 -0.139 3.822 3.960 0.001 0.000 0.153 61 G C 0.023 174.930 174.900 0.013 0.000 1.013 61 G CA -0.103 44.983 45.100 -0.024 0.000 0.712 61 G HN 0.326 nan 8.290 nan 0.000 0.491 62 M N 0.256 119.870 119.600 0.023 0.000 2.197 62 M HA 0.525 5.005 4.480 0.001 0.000 0.305 62 M C 0.648 176.969 176.300 0.035 0.000 1.162 62 M CA -0.099 55.232 55.300 0.051 0.000 1.099 62 M CB 0.752 33.400 32.600 0.080 0.000 1.430 62 M HN 0.020 nan 8.290 nan 0.000 0.481 63 R N 1.487 122.011 120.500 0.040 0.000 2.335 63 R HA 0.393 4.734 4.340 0.001 0.000 0.302 63 R C -2.673 173.652 176.300 0.041 0.000 1.147 63 R CA -1.665 54.459 56.100 0.041 0.000 1.111 63 R CB 0.272 30.599 30.300 0.045 0.000 1.122 63 R HN 0.280 nan 8.270 nan 0.000 0.557 64 P HA 0.225 nan 4.420 nan 0.000 0.290 64 P C -0.539 176.795 177.300 0.056 0.000 1.276 64 P CA -0.555 62.571 63.100 0.043 0.000 0.808 64 P CB 1.717 33.445 31.700 0.046 0.000 0.966 65 V N 4.172 124.122 119.914 0.059 0.000 2.483 65 V HA 0.236 4.356 4.120 0.001 0.000 0.297 65 V C 0.055 176.200 176.094 0.085 0.000 1.027 65 V CA -0.809 61.538 62.300 0.079 0.000 0.855 65 V CB 2.248 34.119 31.823 0.080 0.000 0.995 65 V HN 0.243 nan 8.190 nan 0.000 0.424 66 V N 5.999 125.971 119.914 0.097 0.000 2.432 66 V HA 0.438 4.559 4.120 0.001 0.000 0.275 66 V C -0.035 176.165 176.094 0.178 0.000 1.043 66 V CA -0.322 62.052 62.300 0.123 0.000 0.925 66 V CB 1.660 33.529 31.823 0.076 0.000 0.985 66 V HN 0.617 nan 8.190 nan 0.000 0.466 67 V N 5.653 125.678 119.914 0.186 0.000 2.495 67 V HA 0.615 4.736 4.120 0.001 0.000 0.298 67 V C -0.470 175.767 176.094 0.239 0.000 1.031 67 V CA -0.630 61.774 62.300 0.173 0.000 0.871 67 V CB 1.672 33.555 31.823 0.099 0.000 0.988 67 V HN 1.165 nan 8.190 nan 0.000 0.432 68 H N 1.672 120.820 119.070 0.131 0.000 2.980 68 H HA 0.900 5.457 4.556 0.001 0.000 0.367 68 H C -0.014 175.369 175.328 0.092 0.000 1.206 68 H CA -0.118 56.014 56.048 0.139 0.000 1.126 68 H CB 2.045 31.945 29.762 0.230 0.000 1.838 68 H HN 0.683 nan 8.280 nan 0.000 0.552 69 G N -0.601 108.262 108.800 0.104 0.000 3.414 69 G HA2 0.523 4.483 3.960 0.001 0.000 0.189 69 G HA3 0.523 4.483 3.960 0.001 0.000 0.189 69 G C 0.150 175.152 174.900 0.169 0.000 1.329 69 G CA -1.003 44.131 45.100 0.056 0.000 0.851 69 G HN 1.592 nan 8.290 nan 0.000 0.671 70 G N -1.240 107.627 108.800 0.112 0.000 2.596 70 G HA2 0.402 4.362 3.960 0.001 0.000 0.233 70 G HA3 0.402 4.362 3.960 0.001 0.000 0.233 70 G C 0.869 175.839 174.900 0.117 0.000 2.234 70 G CA 0.508 45.676 45.100 0.113 0.000 0.878 70 G HN 1.287 nan 8.290 nan 0.000 0.491 71 G N 1.344 110.214 108.800 0.116 0.000 2.545 71 G HA2 -0.100 3.861 3.960 0.001 0.000 0.217 71 G HA3 -0.100 3.861 3.960 0.001 0.000 0.217 71 G C 0.150 175.145 174.900 0.158 0.000 1.218 71 G CA 1.882 47.086 45.100 0.173 0.000 0.787 71 G HN 0.486 nan 8.290 nan 0.000 0.571 72 P HA -0.093 nan 4.420 nan 0.000 0.216 72 P C 1.814 179.169 177.300 0.091 0.000 1.150 72 P CA 1.290 64.435 63.100 0.076 0.000 0.843 72 P CB 0.015 31.733 31.700 0.030 0.000 0.787 73 E N -0.666 119.600 120.200 0.109 0.000 2.077 73 E HA -0.127 4.224 4.350 0.001 0.000 0.193 73 E C 2.084 178.819 176.600 0.225 0.000 0.989 73 E CA 1.047 57.540 56.400 0.156 0.000 0.800 73 E CB -0.605 29.193 29.700 0.163 0.000 0.746 73 E HN 0.345 nan 8.360 nan 0.000 0.452 74 I N 1.716 122.402 120.570 0.193 0.000 2.202 74 I HA -0.263 3.908 4.170 0.001 0.000 0.242 74 I C 2.058 178.287 176.117 0.186 0.000 1.091 74 I CA 0.768 62.187 61.300 0.199 0.000 1.368 74 I CB -0.535 37.548 38.000 0.138 0.000 1.058 74 I HN -0.017 nan 8.210 nan 0.000 0.410 75 N N 1.469 120.258 118.700 0.149 0.000 2.096 75 N HA -0.254 4.486 4.740 0.001 0.000 0.195 75 N C 1.902 177.455 175.510 0.071 0.000 1.017 75 N CA 1.950 55.070 53.050 0.117 0.000 0.870 75 N CB -0.509 38.050 38.487 0.120 0.000 1.024 75 N HN 0.467 nan 8.380 nan 0.000 0.434 76 A N 0.620 123.463 122.820 0.038 0.000 1.849 76 A HA -0.170 4.150 4.320 0.001 0.000 0.217 76 A C 2.163 179.671 177.584 -0.127 0.000 1.202 76 A CA 1.730 53.705 52.037 -0.102 0.000 0.629 76 A CB -1.359 17.511 19.000 -0.217 0.000 0.834 76 A HN 0.461 nan 8.150 nan 0.000 0.447 77 W N -0.122 121.192 121.300 0.023 0.000 2.402 77 W HA 0.008 4.668 4.660 0.001 0.000 0.286 77 W C 2.088 178.615 176.519 0.013 0.000 1.221 77 W CA 0.805 58.160 57.345 0.017 0.000 1.257 77 W CB -0.413 29.058 29.460 0.017 0.000 1.120 77 W HN 0.249 nan 8.180 nan 0.000 0.551 78 L N -0.337 121.010 121.223 0.208 0.000 2.012 78 L HA -0.132 4.209 4.340 0.001 0.000 0.210 78 L C 2.490 179.407 176.870 0.078 0.000 1.073 78 L CA 1.551 56.463 54.840 0.121 0.000 0.748 78 L CB -1.421 40.689 42.059 0.085 0.000 0.891 78 L HN 0.099 nan 8.230 nan 0.000 0.431 79 G N -0.761 108.066 108.800 0.045 0.000 2.916 79 G HA2 -0.114 3.847 3.960 0.001 0.000 0.205 79 G HA3 -0.114 3.847 3.960 0.001 0.000 0.205 79 G C 1.401 176.299 174.900 -0.003 0.000 1.163 79 G CA 0.040 45.147 45.100 0.012 0.000 0.821 79 G HN 0.343 nan 8.290 nan 0.000 0.515 80 R N -1.171 119.345 120.500 0.027 0.000 2.509 80 R HA 0.225 4.565 4.340 0.001 0.000 0.297 80 R C 0.797 177.148 176.300 0.086 0.000 0.951 80 R CA -0.039 56.078 56.100 0.029 0.000 1.103 80 R CB 1.081 31.367 30.300 -0.023 0.000 1.283 80 R HN 0.252 nan 8.270 nan 0.000 0.534 81 V N -0.837 119.130 119.914 0.088 0.000 3.477 81 V HA 0.318 4.439 4.120 0.001 0.000 0.297 81 V C 0.861 176.983 176.094 0.046 0.000 1.433 81 V CA 0.384 62.728 62.300 0.074 0.000 1.052 81 V CB 1.126 32.999 31.823 0.083 0.000 0.895 81 V HN 0.440 nan 8.190 nan 0.000 0.438 82 G N 1.773 110.596 108.800 0.038 0.000 2.248 82 G HA2 -0.206 3.754 3.960 0.001 0.000 0.252 82 G HA3 -0.206 3.754 3.960 0.001 0.000 0.252 82 G C -0.348 174.566 174.900 0.024 0.000 1.085 82 G CA 0.183 45.298 45.100 0.026 0.000 0.845 82 G HN 0.498 nan 8.290 nan 0.000 0.494 83 I N -0.238 120.349 120.570 0.029 0.000 2.498 83 I HA 0.694 4.865 4.170 0.001 0.000 0.290 83 I C 0.448 176.579 176.117 0.023 0.000 1.032 83 I CA -0.611 60.703 61.300 0.023 0.000 1.073 83 I CB 1.888 39.902 38.000 0.023 0.000 1.251 83 I HN 0.288 nan 8.210 nan 0.000 0.426 84 E N 6.203 126.413 120.200 0.017 0.000 2.289 84 E HA 0.472 4.823 4.350 0.001 0.000 0.278 84 E C -2.560 174.050 176.600 0.015 0.000 1.032 84 E CA -1.666 54.747 56.400 0.021 0.000 0.854 84 E CB -0.299 29.414 29.700 0.022 0.000 1.046 84 E HN 0.430 nan 8.360 nan 0.000 0.409 85 P HA 0.249 nan 4.420 nan 0.000 0.268 85 P C -0.602 176.712 177.300 0.024 0.000 1.205 85 P CA -0.021 63.095 63.100 0.026 0.000 0.771 85 P CB 0.609 32.387 31.700 0.131 0.000 0.858 86 Q N 1.504 121.246 119.800 -0.097 0.000 2.320 86 Q HA 0.493 4.833 4.340 0.001 0.000 0.272 86 Q C -1.923 173.961 176.000 -0.194 0.000 1.023 86 Q CA -0.520 55.271 55.803 -0.020 0.000 0.855 86 Q CB 1.154 29.891 28.738 -0.002 0.000 1.367 86 Q HN 0.250 nan 8.270 nan 0.000 0.406 87 F N 1.513 121.495 119.950 0.054 0.000 2.507 87 F HA 0.336 4.863 4.527 0.001 0.000 0.325 87 F C -0.374 175.484 175.800 0.096 0.000 1.116 87 F CA -0.620 57.417 58.000 0.062 0.000 0.930 87 F CB 1.619 40.638 39.000 0.031 0.000 1.146 87 F HN 0.567 nan 8.300 nan 0.000 0.447 88 H N 5.019 124.176 119.070 0.146 0.000 2.690 88 H HA 0.240 4.796 4.556 0.001 0.000 0.280 88 H C -0.196 175.199 175.328 0.111 0.000 1.138 88 H CA -0.911 55.198 56.048 0.101 0.000 1.241 88 H CB 0.089 29.883 29.762 0.053 0.000 1.394 88 H HN 0.569 nan 8.280 nan 0.000 0.489 89 N N 3.701 122.337 118.700 -0.106 0.000 2.724 89 N HA -0.286 4.454 4.740 0.001 0.000 0.293 89 N C 0.887 176.430 175.510 0.056 0.000 1.090 89 N CA 1.376 54.396 53.050 -0.050 0.000 0.793 89 N CB -1.270 37.141 38.487 -0.126 0.000 0.958 89 N HN 1.060 nan 8.380 nan 0.000 0.575 90 G N -0.133 108.737 108.800 0.116 0.000 3.211 90 G HA2 -0.273 3.687 3.960 0.001 0.000 0.206 90 G HA3 -0.273 3.687 3.960 0.001 0.000 0.206 90 G C -0.014 175.001 174.900 0.191 0.000 1.418 90 G CA 0.046 45.212 45.100 0.110 0.000 0.958 90 G HN 0.500 nan 8.290 nan 0.000 0.567 91 L N 1.773 123.084 121.223 0.147 0.000 2.417 91 L HA 0.533 4.874 4.340 0.001 0.000 0.268 91 L C 1.159 178.110 176.870 0.135 0.000 1.158 91 L CA -0.540 54.365 54.840 0.108 0.000 0.819 91 L CB 0.813 42.875 42.059 0.006 0.000 1.112 91 L HN 0.375 nan 8.230 nan 0.000 0.458 92 R N 2.395 122.892 120.500 -0.006 0.000 2.202 92 R HA 0.326 4.666 4.340 0.001 0.000 0.334 92 R C -0.807 175.375 176.300 -0.196 0.000 1.036 92 R CA -0.722 55.171 56.100 -0.345 0.000 0.878 92 R CB 1.054 31.010 30.300 -0.573 0.000 1.067 92 R HN 0.558 nan 8.270 nan 0.000 0.457 93 V N 2.315 122.126 119.914 -0.172 0.000 2.493 93 V HA 0.192 4.312 4.120 0.001 0.000 0.292 93 V C -0.118 175.911 176.094 -0.108 0.000 1.016 93 V CA -0.163 62.076 62.300 -0.101 0.000 1.097 93 V CB 0.487 32.262 31.823 -0.080 0.000 0.947 93 V HN 0.840 nan 8.190 nan 0.000 0.479 94 T N 1.921 116.441 114.554 -0.056 0.000 2.930 94 T HA 0.483 4.833 4.350 0.001 0.000 0.313 94 T C -0.509 174.216 174.700 0.041 0.000 1.019 94 T CA -0.626 61.464 62.100 -0.017 0.000 1.004 94 T CB 1.121 69.990 68.868 0.003 0.000 0.987 94 T HN 0.944 nan 8.240 nan 0.000 0.456 95 D N 2.960 123.383 120.400 0.038 0.000 2.414 95 D HA 0.396 5.037 4.640 0.001 0.000 0.259 95 D C 1.645 178.080 176.300 0.226 0.000 1.269 95 D CA -0.536 53.519 54.000 0.092 0.000 1.028 95 D CB 0.236 41.056 40.800 0.032 0.000 1.093 95 D HN 0.464 nan 8.370 nan 0.000 0.545 96 A N -0.245 122.748 122.820 0.288 0.000 1.933 96 A HA -0.199 4.122 4.320 0.001 0.000 0.218 96 A C 1.713 179.302 177.584 0.007 0.000 1.175 96 A CA 1.784 53.915 52.037 0.157 0.000 0.628 96 A CB -0.608 18.494 19.000 0.170 0.000 0.814 96 A HN 0.550 nan 8.150 nan 0.000 0.444 97 D N -0.626 119.790 120.400 0.027 0.000 2.123 97 D HA -0.083 4.557 4.640 0.001 0.000 0.200 97 D C 2.341 178.639 176.300 -0.003 0.000 0.976 97 D CA 2.010 56.011 54.000 0.001 0.000 0.831 97 D CB -0.462 40.344 40.800 0.009 0.000 0.974 97 D HN 0.601 nan 8.370 nan 0.000 0.469 98 T N -1.067 113.491 114.554 0.008 0.000 2.904 98 T HA -0.114 4.237 4.350 0.001 0.000 0.267 98 T C 1.973 176.667 174.700 -0.010 0.000 1.059 98 T CA 0.792 62.893 62.100 0.002 0.000 1.137 98 T CB -0.178 68.687 68.868 -0.005 0.000 0.879 98 T HN -0.040 nan 8.240 nan 0.000 0.467 99 M N 1.954 121.544 119.600 -0.017 0.000 2.065 99 M HA -0.063 4.418 4.480 0.001 0.000 0.259 99 M C 2.197 178.451 176.300 -0.078 0.000 1.069 99 M CA 1.850 57.115 55.300 -0.058 0.000 1.110 99 M CB -0.658 31.858 32.600 -0.140 0.000 1.328 99 M HN 0.287 nan 8.290 nan 0.000 0.405 100 E N -0.954 119.193 120.200 -0.088 0.000 2.147 100 E HA -0.210 4.141 4.350 0.001 0.000 0.199 100 E C 1.701 178.264 176.600 -0.062 0.000 1.005 100 E CA 2.023 58.373 56.400 -0.083 0.000 0.810 100 E CB -0.135 29.521 29.700 -0.073 0.000 0.736 100 E HN 0.511 nan 8.360 nan 0.000 0.460 101 V N -0.316 119.576 119.914 -0.036 0.000 2.323 101 V HA -0.216 3.904 4.120 0.001 0.000 0.244 101 V C 2.316 178.397 176.094 -0.021 0.000 1.041 101 V CA 1.306 63.593 62.300 -0.021 0.000 1.025 101 V CB -0.566 31.275 31.823 0.030 0.000 0.656 101 V HN 0.152 nan 8.190 nan 0.000 0.451 102 V N 0.323 120.232 119.914 -0.008 0.000 2.250 102 V HA -0.377 3.743 4.120 0.001 0.000 0.250 102 V C 2.546 178.634 176.094 -0.010 0.000 1.060 102 V CA 2.641 64.943 62.300 0.004 0.000 1.030 102 V CB -0.683 31.141 31.823 0.002 0.000 0.643 102 V HN 0.669 nan 8.190 nan 0.000 0.445 103 E N -0.652 119.529 120.200 -0.032 0.000 2.085 103 E HA -0.247 4.104 4.350 0.001 0.000 0.194 103 E C 2.302 178.874 176.600 -0.046 0.000 0.994 103 E CA 1.651 58.029 56.400 -0.036 0.000 0.801 103 E CB -0.130 29.536 29.700 -0.056 0.000 0.743 103 E HN 0.539 nan 8.360 nan 0.000 0.453 104 M N -0.082 119.472 119.600 -0.077 0.000 2.175 104 M HA -0.150 4.330 4.480 0.001 0.000 0.264 104 M C 2.294 178.504 176.300 -0.149 0.000 1.063 104 M CA 0.960 56.186 55.300 -0.123 0.000 1.119 104 M CB 0.039 32.537 32.600 -0.169 0.000 1.377 104 M HN 0.104 nan 8.290 nan 0.000 0.415 105 V N 0.618 120.457 119.914 -0.124 0.000 2.283 105 V HA -0.222 3.899 4.120 0.001 0.000 0.243 105 V C 2.268 178.371 176.094 0.014 0.000 1.039 105 V CA 1.444 63.685 62.300 -0.098 0.000 1.016 105 V CB -0.548 31.275 31.823 0.001 0.000 0.650 105 V HN 0.428 nan 8.190 nan 0.000 0.449 106 L N -0.346 120.910 121.223 0.054 0.000 2.027 106 L HA -0.097 4.243 4.340 0.001 0.000 0.206 106 L C 2.414 179.383 176.870 0.164 0.000 1.074 106 L CA 1.170 56.091 54.840 0.135 0.000 0.745 106 L CB -0.647 41.454 42.059 0.070 0.000 0.898 106 L HN 0.214 nan 8.230 nan 0.000 0.433 107 V N -0.228 119.730 119.914 0.073 0.000 2.407 107 V HA -0.045 4.076 4.120 0.001 0.000 0.245 107 V C 2.471 178.590 176.094 0.042 0.000 1.041 107 V CA 1.732 64.074 62.300 0.070 0.000 1.040 107 V CB -0.903 30.940 31.823 0.032 0.000 0.671 107 V HN 0.506 nan 8.190 nan 0.000 0.455 108 G N -0.882 107.915 108.800 -0.005 0.000 2.439 108 G HA2 -0.098 3.862 3.960 0.001 0.000 0.212 108 G HA3 -0.098 3.862 3.960 0.001 0.000 0.212 108 G C 1.780 176.658 174.900 -0.037 0.000 1.199 108 G CA 0.295 45.371 45.100 -0.040 0.000 0.807 108 G HN 0.287 nan 8.290 nan 0.000 0.537 109 R N -0.518 119.953 120.500 -0.047 0.000 2.105 109 R HA 0.154 4.495 4.340 0.001 0.000 0.214 109 R C 2.672 178.987 176.300 0.025 0.000 1.091 109 R CA 0.639 56.722 56.100 -0.028 0.000 1.007 109 R CB -0.097 30.161 30.300 -0.069 0.000 0.912 109 R HN 0.278 nan 8.270 nan 0.000 0.450 110 V N 1.612 121.560 119.914 0.058 0.000 2.302 110 V HA -0.207 3.914 4.120 0.001 0.000 0.243 110 V C 2.232 178.285 176.094 -0.068 0.000 1.036 110 V CA 1.663 63.992 62.300 0.049 0.000 1.020 110 V CB -0.775 31.133 31.823 0.141 0.000 0.657 110 V HN 0.441 nan 8.190 nan 0.000 0.453 111 N N 0.629 119.331 118.700 0.004 0.000 2.061 111 N HA -0.233 4.508 4.740 0.001 0.000 0.193 111 N C 1.597 177.073 175.510 -0.058 0.000 1.030 111 N CA 1.408 54.442 53.050 -0.026 0.000 0.856 111 N CB 0.018 38.645 38.487 0.233 0.000 1.023 111 N HN 0.307 nan 8.380 nan 0.000 0.424 112 K N 0.608 120.992 120.400 -0.026 0.000 2.459 112 K HA -0.036 4.285 4.320 0.001 0.000 0.193 112 K C 1.080 177.657 176.600 -0.037 0.000 1.030 112 K CA 0.352 56.618 56.287 -0.034 0.000 1.026 112 K CB -0.200 32.285 32.500 -0.025 0.000 0.809 112 K HN 0.371 nan 8.250 nan 0.000 0.504 113 D N 1.133 121.511 120.400 -0.037 0.000 2.103 113 D HA -0.047 4.593 4.640 0.001 0.000 0.199 113 D C 1.763 178.027 176.300 -0.059 0.000 0.978 113 D CA 0.798 54.782 54.000 -0.027 0.000 0.829 113 D CB 0.123 40.925 40.800 0.004 0.000 0.981 113 D HN 0.076 nan 8.370 nan 0.000 0.464 114 I N -0.135 120.370 120.570 -0.109 0.000 2.179 114 I HA -0.212 3.958 4.170 0.001 0.000 0.242 114 I C 2.450 178.491 176.117 -0.127 0.000 1.088 114 I CA 0.555 61.753 61.300 -0.170 0.000 1.357 114 I CB -0.273 37.570 38.000 -0.262 0.000 1.051 114 I HN -0.016 nan 8.210 nan 0.000 0.409 115 V N -0.180 119.677 119.914 -0.096 0.000 2.287 115 V HA -0.320 3.801 4.120 0.001 0.000 0.248 115 V C 2.613 178.675 176.094 -0.053 0.000 1.053 115 V CA 2.256 64.515 62.300 -0.069 0.000 1.027 115 V CB -0.701 31.082 31.823 -0.066 0.000 0.646 115 V HN 0.412 nan 8.190 nan 0.000 0.447 116 S N -0.945 114.727 115.700 -0.047 0.000 2.365 116 S HA -0.240 4.231 4.470 0.001 0.000 0.225 116 S C 2.197 176.778 174.600 -0.033 0.000 1.039 116 S CA 1.823 60.003 58.200 -0.033 0.000 1.033 116 S CB -0.232 62.953 63.200 -0.024 0.000 0.887 116 S HN 0.512 nan 8.310 nan 0.000 0.447 117 R N 0.103 120.577 120.500 -0.043 0.000 2.070 117 R HA 0.002 4.342 4.340 0.001 0.000 0.233 117 R C 2.320 178.595 176.300 -0.042 0.000 1.137 117 R CA 1.713 57.788 56.100 -0.042 0.000 0.945 117 R CB -0.530 29.735 30.300 -0.058 0.000 0.845 117 R HN 0.437 nan 8.270 nan 0.000 0.430 118 I N 1.397 121.934 120.570 -0.056 0.000 2.151 118 I HA -0.345 3.825 4.170 0.001 0.000 0.243 118 I C 1.842 177.940 176.117 -0.031 0.000 1.080 118 I CA 1.250 62.523 61.300 -0.045 0.000 1.339 118 I CB -0.437 37.532 38.000 -0.051 0.000 1.039 118 I HN 0.189 nan 8.210 nan 0.000 0.409 119 N N 0.496 119.178 118.700 -0.029 0.000 2.104 119 N HA -0.181 4.559 4.740 0.001 0.000 0.190 119 N C 1.939 177.436 175.510 -0.020 0.000 1.024 119 N CA 2.264 55.300 53.050 -0.023 0.000 0.853 119 N CB -0.831 37.645 38.487 -0.018 0.000 1.008 119 N HN 0.509 nan 8.380 nan 0.000 0.424 120 T N -3.024 111.519 114.554 -0.018 0.000 2.951 120 T HA 0.004 4.354 4.350 0.001 0.000 0.268 120 T C 1.761 176.455 174.700 -0.011 0.000 1.073 120 T CA 1.174 63.266 62.100 -0.013 0.000 1.134 120 T CB -0.609 68.252 68.868 -0.011 0.000 0.884 120 T HN 0.047 nan 8.240 nan 0.000 0.479 121 T N 0.817 115.364 114.554 -0.012 0.000 3.035 121 T HA 0.356 4.707 4.350 0.001 0.000 0.268 121 T C 1.655 176.351 174.700 -0.006 0.000 1.109 121 T CA 0.927 63.024 62.100 -0.005 0.000 1.119 121 T CB -0.416 68.451 68.868 -0.002 0.000 0.900 121 T HN 0.786 nan 8.240 nan 0.000 0.503 122 G N 0.477 109.268 108.800 -0.016 0.000 2.192 122 G HA2 -0.032 3.929 3.960 0.001 0.000 0.193 122 G HA3 -0.032 3.929 3.960 0.001 0.000 0.193 122 G C 0.323 175.200 174.900 -0.038 0.000 0.999 122 G CA -0.389 44.697 45.100 -0.023 0.000 0.659 122 G HN 0.815 nan 8.290 nan 0.000 0.503 123 G N -0.631 108.147 108.800 -0.038 0.000 2.557 123 G HA2 0.606 4.566 3.960 0.001 0.000 0.292 123 G HA3 0.606 4.566 3.960 0.001 0.000 0.292 123 G C -0.152 174.705 174.900 -0.071 0.000 1.237 123 G CA -0.872 44.195 45.100 -0.055 0.000 0.978 123 G HN 0.356 nan 8.290 nan 0.000 0.498 124 R N 0.176 120.613 120.500 -0.105 0.000 2.335 124 R HA 0.493 4.833 4.340 0.001 0.000 0.302 124 R C -0.048 176.278 176.300 0.043 0.000 1.147 124 R CA -0.351 55.696 56.100 -0.088 0.000 1.111 124 R CB 1.391 31.482 30.300 -0.348 0.000 1.122 124 R HN 0.573 nan 8.270 nan 0.000 0.557 125 A N 2.176 125.021 122.820 0.041 0.000 2.354 125 A HA 0.518 4.838 4.320 0.001 0.000 0.269 125 A C -0.168 177.439 177.584 0.038 0.000 1.109 125 A CA -0.366 51.695 52.037 0.040 0.000 0.800 125 A CB 0.939 19.931 19.000 -0.014 0.000 1.045 125 A HN 0.401 nan 8.150 nan 0.000 0.489 126 V N 2.126 122.025 119.914 -0.024 0.000 2.443 126 V HA 0.547 4.668 4.120 0.001 0.000 0.293 126 V C 0.738 176.575 176.094 -0.428 0.000 1.021 126 V CA -0.224 61.936 62.300 -0.233 0.000 0.848 126 V CB 1.537 33.187 31.823 -0.289 0.000 0.998 126 V HN 1.187 nan 8.190 nan 0.000 0.424 127 G N 3.647 112.190 108.800 -0.429 0.000 2.372 127 G HA2 0.634 4.595 3.960 0.001 0.000 0.283 127 G HA3 0.634 4.595 3.960 0.001 0.000 0.283 127 G C -1.190 173.407 174.900 -0.506 0.000 1.177 127 G CA 0.049 44.960 45.100 -0.315 0.000 0.842 127 G HN 0.339 nan 8.290 nan 0.000 0.503 128 F N 0.010 119.996 119.950 0.061 0.000 2.620 128 F HA 0.657 5.184 4.527 0.001 0.000 0.320 128 F C 0.613 176.438 175.800 0.043 0.000 1.069 128 F CA -1.245 56.778 58.000 0.040 0.000 0.953 128 F CB 1.901 40.916 39.000 0.026 0.000 1.322 128 F HN 0.765 nan 8.300 nan 0.000 0.479 129 C N -1.185 118.275 119.300 0.268 0.000 3.044 129 C HA 0.778 5.239 4.460 0.001 0.000 0.315 129 C C 1.461 176.502 174.990 0.085 0.000 1.320 129 C CA -0.031 59.066 59.018 0.130 0.000 1.582 129 C CB 1.178 28.967 27.740 0.083 0.000 2.039 129 C HN 1.083 nan 8.230 nan 0.000 0.466 130 G N 0.541 109.366 108.800 0.042 0.000 2.547 130 G HA2 -0.284 3.677 3.960 0.001 0.000 0.221 130 G HA3 -0.284 3.677 3.960 0.001 0.000 0.221 130 G C 1.450 176.349 174.900 -0.001 0.000 1.140 130 G CA 2.081 47.189 45.100 0.012 0.000 0.760 130 G HN 1.260 nan 8.290 nan 0.000 0.583 131 T N 0.219 114.785 114.554 0.019 0.000 3.118 131 T HA 0.022 4.372 4.350 0.001 0.000 0.260 131 T C 0.497 175.198 174.700 0.001 0.000 1.139 131 T CA 0.298 62.405 62.100 0.012 0.000 1.085 131 T CB -0.444 68.438 68.868 0.024 0.000 0.934 131 T HN 0.170 nan 8.240 nan 0.000 0.518 132 D N 1.828 122.232 120.400 0.006 0.000 2.349 132 D HA 0.282 4.922 4.640 0.001 0.000 0.266 132 D C 1.299 177.523 176.300 -0.127 0.000 1.293 132 D CA 0.752 54.747 54.000 -0.009 0.000 0.926 132 D CB 0.361 41.232 40.800 0.119 0.000 1.090 132 D HN 0.509 nan 8.370 nan 0.000 0.502 133 G N 3.987 112.739 108.800 -0.080 0.000 2.283 133 G HA2 -0.402 3.558 3.960 0.001 0.000 0.280 133 G HA3 -0.402 3.558 3.960 0.001 0.000 0.280 133 G C 0.733 175.575 174.900 -0.096 0.000 1.029 133 G CA 0.191 45.233 45.100 -0.096 0.000 0.840 133 G HN 0.640 nan 8.290 nan 0.000 0.505 134 R N -2.135 118.324 120.500 -0.069 0.000 3.758 134 R HA -0.216 4.125 4.340 0.001 0.000 0.299 134 R C 1.793 178.048 176.300 -0.074 0.000 1.182 134 R CA 1.159 57.226 56.100 -0.055 0.000 0.809 134 R CB -2.140 28.134 30.300 -0.043 0.000 1.249 134 R HN 0.636 nan 8.270 nan 0.000 0.497 135 L N 0.095 121.251 121.223 -0.111 0.000 1.997 135 L HA -0.156 4.184 4.340 0.001 0.000 0.216 135 L C 0.652 177.479 176.870 -0.072 0.000 1.074 135 L CA 1.892 56.655 54.840 -0.129 0.000 0.763 135 L CB 0.188 42.132 42.059 -0.192 0.000 0.890 135 L HN 0.048 nan 8.230 nan 0.000 0.434 136 V N 0.201 120.086 119.914 -0.047 0.000 2.540 136 V HA 0.328 4.449 4.120 0.001 0.000 0.302 136 V C -0.349 175.732 176.094 -0.021 0.000 1.035 136 V CA -0.575 61.709 62.300 -0.027 0.000 0.873 136 V CB 1.917 33.733 31.823 -0.011 0.000 0.992 136 V HN 0.134 nan 8.190 nan 0.000 0.428 137 L N 4.288 125.495 121.223 -0.026 0.000 2.313 137 L HA 0.911 5.251 4.340 0.001 0.000 0.283 137 L C 0.264 177.104 176.870 -0.050 0.000 1.013 137 L CA -0.072 54.751 54.840 -0.027 0.000 0.816 137 L CB 1.350 43.391 42.059 -0.030 0.000 1.236 137 L HN 0.796 nan 8.230 nan 0.000 0.419 138 A N 5.325 128.104 122.820 -0.067 0.000 2.293 138 A HA 0.840 5.160 4.320 0.001 0.000 0.302 138 A C -0.539 176.855 177.584 -0.316 0.000 1.119 138 A CA -0.612 51.325 52.037 -0.166 0.000 0.823 138 A CB 0.763 19.678 19.000 -0.141 0.000 1.097 138 A HN 0.869 nan 8.150 nan 0.000 0.491 139 R N 0.516 120.785 120.500 -0.385 0.000 2.888 139 R HA 0.699 5.040 4.340 0.001 0.000 0.266 139 R C -3.209 172.737 176.300 -0.590 0.000 1.020 139 R CA -2.050 53.793 56.100 -0.430 0.000 0.963 139 R CB 0.829 31.008 30.300 -0.202 0.000 1.197 139 R HN 0.312 nan 8.270 nan 0.000 0.481 140 P HA -0.057 nan 4.420 nan 0.000 0.267 140 P C -0.850 176.433 177.300 -0.029 0.000 1.205 140 P CA 0.178 63.182 63.100 -0.159 0.000 0.765 140 P CB 0.300 32.029 31.700 0.048 0.000 0.828 141 H N 4.079 123.142 119.070 -0.012 0.000 2.928 141 H HA -0.057 4.499 4.556 0.001 0.000 0.338 141 H C 0.806 176.136 175.328 0.004 0.000 1.047 141 H CA 0.414 56.463 56.048 0.001 0.000 1.435 141 H CB 0.622 30.410 29.762 0.044 0.000 1.428 141 H HN 0.447 nan 8.280 nan 0.000 0.590 142 D N 2.999 123.046 120.400 -0.589 0.000 2.170 142 D HA -0.243 4.398 4.640 0.001 0.000 0.193 142 D C 0.788 176.929 176.300 -0.265 0.000 1.004 142 D CA 1.300 55.063 54.000 -0.394 0.000 0.860 142 D CB -0.030 40.539 40.800 -0.386 0.000 0.931 142 D HN 0.592 nan 8.370 nan 0.000 0.448 143 Q N 0.914 120.534 119.800 -0.301 0.000 2.262 143 Q HA 0.203 4.544 4.340 0.001 0.000 0.298 143 Q C -0.480 175.535 176.000 0.025 0.000 1.083 143 Q CA 0.451 56.266 55.803 0.020 0.000 0.962 143 Q CB 0.166 29.086 28.738 0.304 0.000 1.104 143 Q HN 0.249 nan 8.270 nan 0.000 0.376 144 E N 2.619 122.816 120.200 -0.006 0.000 2.200 144 E HA 0.487 4.838 4.350 0.001 0.000 0.283 144 E C 0.937 177.505 176.600 -0.053 0.000 1.015 144 E CA -0.257 56.126 56.400 -0.028 0.000 0.819 144 E CB 0.812 30.493 29.700 -0.033 0.000 1.081 144 E HN 1.219 nan 8.360 nan 0.000 0.397 145 G N -0.197 108.562 108.800 -0.069 0.000 2.176 145 G HA2 -0.063 3.898 3.960 0.001 0.000 0.232 145 G HA3 -0.063 3.898 3.960 0.001 0.000 0.232 145 G C 1.175 176.001 174.900 -0.123 0.000 0.986 145 G CA 0.560 45.597 45.100 -0.104 0.000 0.643 145 G HN 1.950 nan 8.290 nan 0.000 0.522 146 I N 0.426 120.946 120.570 -0.084 0.000 3.749 146 I HA 0.617 4.788 4.170 0.001 0.000 0.314 146 I C 2.286 178.363 176.117 -0.067 0.000 1.267 146 I CA 1.571 62.833 61.300 -0.065 0.000 1.169 146 I CB -1.221 36.789 38.000 0.016 0.000 1.009 146 I HN 2.292 nan 8.210 nan 0.000 0.444 147 G N 0.206 108.926 108.800 -0.134 0.000 2.539 147 G HA2 -0.229 3.731 3.960 0.001 0.000 0.256 147 G HA3 -0.229 3.731 3.960 0.001 0.000 0.256 147 G C 0.048 174.794 174.900 -0.257 0.000 1.233 147 G CA 0.274 45.222 45.100 -0.253 0.000 0.936 147 G HN 0.847 nan 8.290 nan 0.000 0.571 148 F N 1.125 121.030 119.950 -0.075 0.000 2.859 148 F HA 0.427 4.954 4.527 0.001 0.000 0.315 148 F C 1.184 177.007 175.800 0.038 0.000 1.207 148 F CA -0.159 57.726 58.000 -0.193 0.000 1.370 148 F CB 0.210 38.919 39.000 -0.485 0.000 1.314 148 F HN 0.248 nan 8.300 nan 0.000 0.555 149 V N 0.796 120.881 119.914 0.286 0.000 2.461 149 V HA 0.505 4.626 4.120 0.001 0.000 0.275 149 V C 0.770 177.121 176.094 0.427 0.000 1.047 149 V CA -0.584 61.880 62.300 0.273 0.000 0.955 149 V CB 0.955 32.847 31.823 0.115 0.000 0.988 149 V HN 0.454 nan 8.190 nan 0.000 0.471 150 G N 3.191 112.203 108.800 0.353 0.000 2.441 150 G HA2 0.653 4.614 3.960 0.001 0.000 0.334 150 G HA3 0.653 4.614 3.960 0.001 0.000 0.334 150 G C -1.063 173.891 174.900 0.091 0.000 1.161 150 G CA -0.319 44.893 45.100 0.186 0.000 0.935 150 G HN 0.633 nan 8.290 nan 0.000 0.488 151 E N -0.028 120.190 120.200 0.030 0.000 2.288 151 E HA 0.462 4.813 4.350 0.001 0.000 0.268 151 E C -0.534 176.058 176.600 -0.014 0.000 0.885 151 E CA -0.687 55.754 56.400 0.068 0.000 0.767 151 E CB 2.020 31.810 29.700 0.149 0.000 1.220 151 E HN 0.250 nan 8.360 nan 0.000 0.427 152 V N 5.696 125.613 119.914 0.003 0.000 2.425 152 V HA 0.020 4.141 4.120 0.001 0.000 0.276 152 V C 1.463 177.541 176.094 -0.027 0.000 1.017 152 V CA 0.511 62.803 62.300 -0.015 0.000 1.062 152 V CB 0.250 32.072 31.823 -0.001 0.000 0.997 152 V HN 0.753 nan 8.190 nan 0.000 0.476 153 N N 2.918 121.589 118.700 -0.048 0.000 2.336 153 N HA -0.017 4.724 4.740 0.001 0.000 0.177 153 N C 0.467 175.956 175.510 -0.034 0.000 1.018 153 N CA 0.894 53.915 53.050 -0.049 0.000 0.878 153 N CB 0.506 38.952 38.487 -0.069 0.000 0.997 153 N HN 0.771 nan 8.380 nan 0.000 0.433 154 S N -0.494 115.187 115.700 -0.032 0.000 2.547 154 S HA 0.503 4.973 4.470 0.001 0.000 0.270 154 S C -1.097 173.487 174.600 -0.026 0.000 1.150 154 S CA -0.884 57.301 58.200 -0.026 0.000 0.850 154 S CB 2.243 65.426 63.200 -0.027 0.000 1.118 154 S HN -0.114 nan 8.310 nan 0.000 0.461 155 V N 2.380 122.280 119.914 -0.023 0.000 2.444 155 V HA 0.561 4.681 4.120 0.001 0.000 0.294 155 V C -0.496 175.578 176.094 -0.032 0.000 1.022 155 V CA -0.662 61.622 62.300 -0.027 0.000 0.850 155 V CB 1.526 33.337 31.823 -0.019 0.000 0.992 155 V HN 0.974 nan 8.190 nan 0.000 0.426 156 N N 2.693 121.366 118.700 -0.045 0.000 2.476 156 N HA 0.162 4.902 4.740 0.001 0.000 0.257 156 N C 0.758 176.226 175.510 -0.069 0.000 0.970 156 N CA 0.013 53.032 53.050 -0.051 0.000 0.938 156 N CB 1.993 40.450 38.487 -0.052 0.000 1.144 156 N HN 0.724 nan 8.380 nan 0.000 0.500 157 S N 2.161 117.828 115.700 -0.055 0.000 2.575 157 S HA 0.062 4.533 4.470 0.001 0.000 0.215 157 S C 0.921 175.484 174.600 -0.062 0.000 0.966 157 S CA -0.078 58.085 58.200 -0.061 0.000 0.911 157 S CB -0.000 63.180 63.200 -0.032 0.000 0.780 157 S HN 0.616 nan 8.310 nan 0.000 0.514 158 E N 1.036 121.201 120.200 -0.058 0.000 2.333 158 E HA -0.104 4.247 4.350 0.001 0.000 0.200 158 E C 1.353 177.913 176.600 -0.066 0.000 1.010 158 E CA 1.141 57.512 56.400 -0.050 0.000 0.841 158 E CB -0.265 29.409 29.700 -0.044 0.000 0.757 158 E HN 0.509 nan 8.360 nan 0.000 0.508 159 V N 0.748 120.596 119.914 -0.110 0.000 2.500 159 V HA -0.122 3.999 4.120 0.001 0.000 0.243 159 V C 2.149 178.156 176.094 -0.144 0.000 1.039 159 V CA 1.414 63.618 62.300 -0.160 0.000 1.053 159 V CB -0.210 31.439 31.823 -0.290 0.000 0.695 159 V HN 0.347 nan 8.190 nan 0.000 0.463 160 I N -1.152 119.337 120.570 -0.135 0.000 3.265 160 I HA 0.143 4.314 4.170 0.001 0.000 0.282 160 I C 2.266 178.398 176.117 0.025 0.000 1.207 160 I CA 1.078 62.354 61.300 -0.040 0.000 1.449 160 I CB -0.239 37.740 38.000 -0.034 0.000 1.121 160 I HN 0.269 nan 8.210 nan 0.000 0.442 161 E N 2.874 123.076 120.200 0.003 0.000 2.070 161 E HA -0.159 4.192 4.350 0.001 0.000 0.197 161 E C -0.426 176.194 176.600 0.032 0.000 1.004 161 E CA 2.309 58.722 56.400 0.021 0.000 0.805 161 E CB -1.563 28.142 29.700 0.008 0.000 0.744 161 E HN 0.361 nan 8.360 nan 0.000 0.451 162 P HA -0.174 nan 4.420 nan 0.000 0.214 162 P C 1.405 178.733 177.300 0.047 0.000 1.163 162 P CA 1.499 64.613 63.100 0.024 0.000 0.889 162 P CB -0.147 31.555 31.700 0.003 0.000 0.790 163 L N -1.751 119.496 121.223 0.041 0.000 2.083 163 L HA -0.158 4.182 4.340 0.001 0.000 0.209 163 L C 2.552 179.531 176.870 0.182 0.000 1.083 163 L CA 1.117 55.991 54.840 0.057 0.000 0.752 163 L CB -0.866 41.197 42.059 0.007 0.000 0.899 163 L HN -0.017 nan 8.230 nan 0.000 0.433 164 L N 0.133 121.436 121.223 0.133 0.000 2.083 164 L HA -0.227 4.113 4.340 0.001 0.000 0.209 164 L C 3.168 180.104 176.870 0.109 0.000 1.083 164 L CA 1.734 56.649 54.840 0.125 0.000 0.752 164 L CB -0.720 41.392 42.059 0.088 0.000 0.899 164 L HN 0.384 nan 8.230 nan 0.000 0.433 165 E N 0.466 120.721 120.200 0.093 0.000 2.106 165 E HA -0.215 4.136 4.350 0.001 0.000 0.192 165 E C 2.102 178.758 176.600 0.092 0.000 0.984 165 E CA 1.116 57.561 56.400 0.075 0.000 0.806 165 E CB -0.585 29.150 29.700 0.057 0.000 0.750 165 E HN 0.503 nan 8.360 nan 0.000 0.458 166 R N -0.952 119.637 120.500 0.148 0.000 2.346 166 R HA 0.238 4.578 4.340 0.001 0.000 0.199 166 R C 1.433 177.825 176.300 0.154 0.000 1.015 166 R CA 0.472 56.688 56.100 0.195 0.000 1.058 166 R CB -0.062 30.430 30.300 0.320 0.000 0.921 166 R HN 0.535 nan 8.270 nan 0.000 0.475 167 G N -0.265 108.599 108.800 0.107 0.000 2.143 167 G HA2 -0.321 3.640 3.960 0.001 0.000 0.248 167 G HA3 -0.321 3.640 3.960 0.001 0.000 0.248 167 G C -0.239 174.628 174.900 -0.055 0.000 0.991 167 G CA -0.155 44.946 45.100 0.000 0.000 0.689 167 G HN 0.296 nan 8.290 nan 0.000 0.522 168 Y N -0.551 119.761 120.300 0.019 0.000 2.300 168 Y HA 0.611 5.162 4.550 0.001 0.000 0.328 168 Y C 1.368 177.282 175.900 0.024 0.000 1.270 168 Y CA -0.530 57.581 58.100 0.018 0.000 1.352 168 Y CB 0.765 39.241 38.460 0.027 0.000 1.286 168 Y HN 0.116 nan 8.280 nan 0.000 0.536 169 I N 4.555 125.229 120.570 0.174 0.000 2.371 169 I HA 0.272 4.442 4.170 0.001 0.000 0.282 169 I C -2.567 173.617 176.117 0.111 0.000 1.031 169 I CA -2.228 59.136 61.300 0.106 0.000 1.180 169 I CB 0.954 38.982 38.000 0.047 0.000 1.336 169 I HN 0.260 nan 8.210 nan 0.000 0.467 170 P HA 0.129 nan 4.420 nan 0.000 0.271 170 P C -0.665 176.714 177.300 0.132 0.000 1.216 170 P CA -0.118 63.082 63.100 0.166 0.000 0.771 170 P CB 1.000 32.846 31.700 0.243 0.000 0.864 171 V N 5.562 125.541 119.914 0.109 0.000 2.376 171 V HA 0.372 4.492 4.120 0.001 0.000 0.287 171 V C 0.092 176.316 176.094 0.217 0.000 1.015 171 V CA -0.367 62.016 62.300 0.139 0.000 0.834 171 V CB 1.016 32.877 31.823 0.063 0.000 1.001 171 V HN 0.364 nan 8.190 nan 0.000 0.428 172 I N 4.019 124.740 120.570 0.250 0.000 2.362 172 I HA 0.476 4.647 4.170 0.001 0.000 0.289 172 I C 0.663 176.817 176.117 0.062 0.000 0.994 172 I CA -0.264 61.160 61.300 0.206 0.000 1.158 172 I CB 1.948 40.044 38.000 0.160 0.000 1.315 172 I HN 0.625 nan 8.210 nan 0.000 0.451 173 S N 3.078 118.751 115.700 -0.045 0.000 2.592 173 S HA 0.259 4.729 4.470 0.001 0.000 0.271 173 S C 0.461 174.951 174.600 -0.184 0.000 1.326 173 S CA -0.852 57.101 58.200 -0.412 0.000 1.024 173 S CB 1.173 64.246 63.200 -0.212 0.000 0.921 173 S HN 0.689 nan 8.310 nan 0.000 0.527 174 S N 0.277 115.856 115.700 -0.201 0.000 3.812 174 S HA 0.477 4.947 4.470 0.001 0.000 0.195 174 S C -0.427 174.159 174.600 -0.024 0.000 1.460 174 S CA -0.697 57.458 58.200 -0.075 0.000 1.052 174 S CB -0.886 62.279 63.200 -0.058 0.000 1.385 174 S HN 0.574 nan 8.310 nan 0.000 0.490 175 V N 1.124 121.035 119.914 -0.005 0.000 2.612 175 V HA 0.833 4.953 4.120 0.001 0.000 0.301 175 V C -0.239 175.884 176.094 0.048 0.000 1.059 175 V CA -0.544 61.774 62.300 0.030 0.000 0.886 175 V CB 1.440 33.272 31.823 0.015 0.000 1.007 175 V HN 0.805 nan 8.190 nan 0.000 0.426 176 A N 3.623 126.494 122.820 0.086 0.000 2.475 176 A HA 0.999 5.319 4.320 0.001 0.000 0.301 176 A C -0.278 177.392 177.584 0.143 0.000 1.059 176 A CA -0.228 51.859 52.037 0.083 0.000 0.710 176 A CB 1.859 20.890 19.000 0.051 0.000 1.288 176 A HN 1.423 nan 8.150 nan 0.000 0.408 177 A N 1.555 124.438 122.820 0.105 0.000 2.304 177 A HA 0.628 4.948 4.320 0.001 0.000 0.301 177 A C 0.117 177.779 177.584 0.129 0.000 1.132 177 A CA -0.226 51.894 52.037 0.139 0.000 0.819 177 A CB 0.122 19.163 19.000 0.069 0.000 1.094 177 A HN 0.978 nan 8.150 nan 0.000 0.492 178 D N 0.457 120.978 120.400 0.201 0.000 2.447 178 D HA 0.021 4.662 4.640 0.001 0.000 0.265 178 D C 0.644 176.984 176.300 0.067 0.000 1.250 178 D CA -0.296 53.762 54.000 0.097 0.000 1.046 178 D CB 0.294 41.197 40.800 0.172 0.000 1.095 178 D HN 0.614 nan 8.370 nan 0.000 0.555 179 E N -1.193 119.029 120.200 0.036 0.000 2.333 179 E HA -0.154 4.196 4.350 0.001 0.000 0.198 179 E C 0.956 177.579 176.600 0.037 0.000 1.007 179 E CA 0.720 57.136 56.400 0.026 0.000 0.845 179 E CB 0.103 29.810 29.700 0.012 0.000 0.766 179 E HN 0.293 nan 8.360 nan 0.000 0.507 180 N N -1.282 117.455 118.700 0.062 0.000 2.409 180 N HA 0.042 4.782 4.740 0.001 0.000 0.174 180 N C 1.121 176.657 175.510 0.042 0.000 1.037 180 N CA 1.118 54.202 53.050 0.055 0.000 0.898 180 N CB 1.220 39.753 38.487 0.076 0.000 1.010 180 N HN 0.280 nan 8.380 nan 0.000 0.445 181 G N 0.385 109.217 108.800 0.053 0.000 2.227 181 G HA2 -0.212 3.749 3.960 0.001 0.000 0.168 181 G HA3 -0.212 3.749 3.960 0.001 0.000 0.168 181 G C -0.025 174.878 174.900 0.004 0.000 1.006 181 G CA -0.243 44.872 45.100 0.024 0.000 0.684 181 G HN 0.354 nan 8.290 nan 0.000 0.489 182 Q N 2.008 121.825 119.800 0.029 0.000 2.313 182 Q HA 0.625 4.966 4.340 0.001 0.000 0.266 182 Q C 0.451 176.425 176.000 -0.042 0.000 0.989 182 Q CA 0.285 56.036 55.803 -0.087 0.000 0.890 182 Q CB 0.670 29.358 28.738 -0.084 0.000 1.200 182 Q HN 0.299 nan 8.270 nan 0.000 0.396 183 S N 3.530 119.097 115.700 -0.222 0.000 2.580 183 S HA 0.526 4.997 4.470 0.001 0.000 0.274 183 S C -0.811 173.642 174.600 -0.245 0.000 1.329 183 S CA -0.277 57.850 58.200 -0.122 0.000 1.036 183 S CB 0.322 63.433 63.200 -0.148 0.000 0.919 183 S HN 0.497 nan 8.310 nan 0.000 0.515 184 F N 1.609 121.553 119.950 -0.009 0.000 2.547 184 F HA 0.335 4.863 4.527 0.001 0.000 0.316 184 F C 0.197 176.017 175.800 0.034 0.000 1.121 184 F CA -1.020 57.012 58.000 0.053 0.000 0.911 184 F CB 1.404 40.453 39.000 0.081 0.000 1.179 184 F HN 0.423 nan 8.300 nan 0.000 0.443 185 N N 4.522 123.336 118.700 0.190 0.000 2.402 185 N HA 0.268 5.008 4.740 0.001 0.000 0.259 185 N C -0.887 174.695 175.510 0.120 0.000 1.167 185 N CA 0.170 53.289 53.050 0.114 0.000 0.949 185 N CB 0.067 38.593 38.487 0.065 0.000 1.212 185 N HN 0.492 nan 8.380 nan 0.000 0.493 186 I N 1.851 122.474 120.570 0.089 0.000 2.428 186 I HA 0.179 4.350 4.170 0.001 0.000 0.296 186 I C 1.046 177.173 176.117 0.018 0.000 0.985 186 I CA -0.992 60.338 61.300 0.050 0.000 1.260 186 I CB 1.017 39.044 38.000 0.045 0.000 1.389 186 I HN 0.503 nan 8.210 nan 0.000 0.484 187 N N 3.774 122.469 118.700 -0.007 0.000 2.412 187 N HA -0.046 4.694 4.740 0.001 0.000 0.254 187 N C 0.813 176.327 175.510 0.007 0.000 1.232 187 N CA 0.410 53.459 53.050 -0.002 0.000 0.880 187 N CB 1.316 39.791 38.487 -0.021 0.000 1.076 187 N HN 0.838 nan 8.380 nan 0.000 0.458 188 A N 4.410 127.238 122.820 0.013 0.000 1.858 188 A HA -0.191 4.130 4.320 0.001 0.000 0.216 188 A C 1.664 179.259 177.584 0.019 0.000 1.190 188 A CA 1.570 53.613 52.037 0.010 0.000 0.617 188 A CB -0.375 18.636 19.000 0.017 0.000 0.827 188 A HN 0.846 nan 8.150 nan 0.000 0.443 189 D N -0.147 120.266 120.400 0.022 0.000 2.106 189 D HA -0.181 4.460 4.640 0.001 0.000 0.191 189 D C 2.359 178.673 176.300 0.023 0.000 0.997 189 D CA 2.532 56.547 54.000 0.025 0.000 0.834 189 D CB -0.930 39.882 40.800 0.021 0.000 0.956 189 D HN 0.633 nan 8.370 nan 0.000 0.448 190 T N -0.503 114.062 114.554 0.018 0.000 2.684 190 T HA -0.149 4.201 4.350 0.001 0.000 0.267 190 T C 2.275 176.986 174.700 0.019 0.000 1.036 190 T CA 1.632 63.743 62.100 0.020 0.000 1.148 190 T CB -0.907 67.974 68.868 0.021 0.000 0.863 190 T HN -0.005 nan 8.240 nan 0.000 0.436 191 V N 2.706 122.630 119.914 0.016 0.000 2.287 191 V HA -0.154 3.967 4.120 0.001 0.000 0.248 191 V C 3.315 179.422 176.094 0.023 0.000 1.053 191 V CA 1.819 64.128 62.300 0.016 0.000 1.027 191 V CB -1.653 30.175 31.823 0.009 0.000 0.646 191 V HN 0.733 nan 8.190 nan 0.000 0.447 192 A N 0.610 123.448 122.820 0.030 0.000 1.873 192 A HA -0.187 4.134 4.320 0.001 0.000 0.218 192 A C 2.467 180.071 177.584 0.033 0.000 1.193 192 A CA 2.335 54.396 52.037 0.040 0.000 0.629 192 A CB -1.472 17.557 19.000 0.049 0.000 0.826 192 A HN 0.556 nan 8.150 nan 0.000 0.447 193 G N -0.625 108.191 108.800 0.027 0.000 2.446 193 G HA2 -0.233 3.727 3.960 0.001 0.000 0.217 193 G HA3 -0.233 3.727 3.960 0.001 0.000 0.217 193 G C 1.388 176.299 174.900 0.018 0.000 1.168 193 G CA 1.141 46.254 45.100 0.022 0.000 0.771 193 G HN 0.522 nan 8.290 nan 0.000 0.551 194 E N 0.380 120.589 120.200 0.016 0.000 2.112 194 E HA -0.002 4.348 4.350 0.001 0.000 0.190 194 E C 2.689 179.295 176.600 0.010 0.000 0.979 194 E CA 0.130 56.536 56.400 0.011 0.000 0.814 194 E CB -0.162 29.543 29.700 0.008 0.000 0.762 194 E HN 0.352 nan 8.360 nan 0.000 0.460 195 I N 1.437 122.016 120.570 0.015 0.000 2.142 195 I HA -0.222 3.949 4.170 0.001 0.000 0.240 195 I C 2.440 178.569 176.117 0.020 0.000 1.078 195 I CA 1.157 62.467 61.300 0.017 0.000 1.343 195 I CB -1.363 36.654 38.000 0.029 0.000 1.046 195 I HN -0.038 nan 8.210 nan 0.000 0.405 196 A N 0.947 123.782 122.820 0.024 0.000 1.917 196 A HA -0.194 4.127 4.320 0.001 0.000 0.219 196 A C 2.567 180.162 177.584 0.017 0.000 1.182 196 A CA 2.308 54.358 52.037 0.023 0.000 0.633 196 A CB -0.806 18.209 19.000 0.025 0.000 0.819 196 A HN 0.454 nan 8.150 nan 0.000 0.448 197 A N -0.349 122.479 122.820 0.014 0.000 1.898 197 A HA 0.196 4.516 4.320 0.001 0.000 0.216 197 A C 2.494 180.083 177.584 0.008 0.000 1.181 197 A CA 2.023 54.067 52.037 0.010 0.000 0.620 197 A CB -0.980 18.024 19.000 0.008 0.000 0.819 197 A HN 1.104 nan 8.150 nan 0.000 0.442 198 A N -0.668 122.155 122.820 0.006 0.000 1.969 198 A HA 0.096 4.417 4.320 0.001 0.000 0.218 198 A C 1.937 179.523 177.584 0.004 0.000 1.169 198 A CA 1.247 53.285 52.037 0.002 0.000 0.635 198 A CB -0.428 18.570 19.000 -0.004 0.000 0.810 198 A HN 0.451 nan 8.150 nan 0.000 0.445 199 L N -0.658 120.571 121.223 0.010 0.000 2.591 199 L HA 0.073 4.413 4.340 0.001 0.000 0.228 199 L C 0.908 177.788 176.870 0.017 0.000 1.133 199 L CA 0.165 55.013 54.840 0.015 0.000 0.880 199 L CB -0.360 41.711 42.059 0.021 0.000 1.033 199 L HN 0.605 nan 8.230 nan 0.000 0.450 200 N N 1.110 119.819 118.700 0.015 0.000 2.721 200 N HA -0.184 4.557 4.740 0.001 0.000 0.249 200 N C 0.275 175.798 175.510 0.021 0.000 1.072 200 N CA 0.292 53.352 53.050 0.017 0.000 0.710 200 N CB -0.178 38.319 38.487 0.016 0.000 0.993 200 N HN 0.358 nan 8.380 nan 0.000 0.547 201 A N 0.568 123.400 122.820 0.020 0.000 2.531 201 A HA 0.045 4.366 4.320 0.001 0.000 0.236 201 A C 1.278 178.873 177.584 0.020 0.000 1.062 201 A CA 0.721 52.770 52.037 0.020 0.000 0.760 201 A CB 0.389 19.400 19.000 0.018 0.000 0.995 201 A HN 0.601 nan 8.150 nan 0.000 0.501 202 E N 1.078 121.288 120.200 0.017 0.000 2.106 202 E HA -0.057 4.293 4.350 0.001 0.000 0.192 202 E C 0.075 176.677 176.600 0.004 0.000 0.984 202 E CA 1.601 58.012 56.400 0.019 0.000 0.806 202 E CB 0.035 29.750 29.700 0.026 0.000 0.750 202 E HN 0.603 nan 8.360 nan 0.000 0.458 203 K N -0.092 120.297 120.400 -0.018 0.000 2.482 203 K HA 0.333 4.654 4.320 0.001 0.000 0.251 203 K C -1.693 174.926 176.600 0.030 0.000 0.936 203 K CA -1.009 55.285 56.287 0.012 0.000 0.791 203 K CB 2.109 34.548 32.500 -0.102 0.000 1.213 203 K HN -0.002 nan 8.250 nan 0.000 0.428 204 L N 4.831 126.099 121.223 0.075 0.000 2.294 204 L HA 0.501 4.841 4.340 0.001 0.000 0.283 204 L C -1.336 175.593 176.870 0.098 0.000 1.015 204 L CA -0.209 54.668 54.840 0.062 0.000 0.831 204 L CB 0.603 42.688 42.059 0.043 0.000 1.217 204 L HN 0.548 nan 8.230 nan 0.000 0.420 205 I N 6.250 126.862 120.570 0.069 0.000 2.355 205 I HA 0.321 4.492 4.170 0.001 0.000 0.288 205 I C -0.714 175.443 176.117 0.066 0.000 0.999 205 I CA -0.439 60.904 61.300 0.073 0.000 1.163 205 I CB 1.369 39.366 38.000 -0.004 0.000 1.316 205 I HN 0.465 nan 8.210 nan 0.000 0.454 206 L N 7.296 128.560 121.223 0.070 0.000 2.262 206 L HA 0.454 4.795 4.340 0.001 0.000 0.288 206 L C -0.266 176.634 176.870 0.049 0.000 1.035 206 L CA -0.514 54.359 54.840 0.055 0.000 0.820 206 L CB 0.700 42.785 42.059 0.043 0.000 1.204 206 L HN 0.426 nan 8.230 nan 0.000 0.424 207 L N 3.210 124.463 121.223 0.050 0.000 2.410 207 L HA 0.420 4.760 4.340 0.001 0.000 0.273 207 L C 0.492 177.370 176.870 0.013 0.000 1.152 207 L CA 0.428 55.291 54.840 0.038 0.000 0.855 207 L CB 1.130 43.220 42.059 0.052 0.000 1.129 207 L HN 0.632 nan 8.230 nan 0.000 0.463 208 T N -0.433 114.125 114.554 0.006 0.000 2.821 208 T HA 0.232 4.583 4.350 0.001 0.000 0.306 208 T C -0.648 174.046 174.700 -0.011 0.000 1.313 208 T CA -0.720 61.376 62.100 -0.006 0.000 1.012 208 T CB 1.464 70.331 68.868 -0.001 0.000 1.298 208 T HN 0.545 nan 8.240 nan 0.000 0.502 209 D N 1.869 122.257 120.400 -0.020 0.000 2.413 209 D HA 0.226 4.866 4.640 0.001 0.000 0.237 209 D C 0.356 176.647 176.300 -0.015 0.000 1.171 209 D CA 0.223 54.211 54.000 -0.021 0.000 0.839 209 D CB -0.066 40.716 40.800 -0.030 0.000 0.950 209 D HN 0.625 nan 8.370 nan 0.000 0.499 210 T N -5.233 109.315 114.554 -0.009 0.000 2.893 210 T HA 0.564 4.914 4.350 0.001 0.000 0.293 210 T C 0.933 175.634 174.700 0.002 0.000 1.027 210 T CA -1.045 61.052 62.100 -0.005 0.000 0.988 210 T CB 1.679 70.543 68.868 -0.006 0.000 1.043 210 T HN -0.052 nan 8.240 nan 0.000 0.461 211 R N 0.715 121.217 120.500 0.003 0.000 2.366 211 R HA 0.585 4.925 4.340 0.001 0.000 0.201 211 R C 1.476 177.784 176.300 0.013 0.000 1.057 211 R CA 1.083 57.188 56.100 0.009 0.000 1.086 211 R CB -1.740 28.564 30.300 0.007 0.000 0.914 211 R HN 2.064 nan 8.270 nan 0.000 0.476 212 G N -0.890 107.917 108.800 0.012 0.000 2.358 212 G HA2 -0.003 3.958 3.960 0.001 0.000 0.198 212 G HA3 -0.003 3.958 3.960 0.001 0.000 0.198 212 G C -0.827 174.078 174.900 0.008 0.000 1.220 212 G CA -0.282 44.827 45.100 0.015 0.000 1.187 212 G HN 0.509 nan 8.290 nan 0.000 0.544 213 I N 1.801 122.375 120.570 0.007 0.000 2.359 213 I HA 0.404 4.574 4.170 0.001 0.000 0.284 213 I C 0.239 176.358 176.117 0.003 0.000 1.018 213 I CA -0.456 60.846 61.300 0.003 0.000 1.173 213 I CB 1.249 39.249 38.000 0.001 0.000 1.326 213 I HN 0.323 nan 8.210 nan 0.000 0.462 214 L N 5.764 126.989 121.223 0.002 0.000 2.360 214 L HA 0.142 4.482 4.340 0.001 0.000 0.276 214 L C 1.554 178.425 176.870 0.002 0.000 1.121 214 L CA -0.042 54.800 54.840 0.002 0.000 0.845 214 L CB 0.947 43.007 42.059 0.001 0.000 1.143 214 L HN 0.600 nan 8.230 nan 0.000 0.452 215 E N 2.209 122.410 120.200 0.003 0.000 2.049 215 E HA -0.219 4.131 4.350 0.001 0.000 0.198 215 E C 0.221 176.822 176.600 0.001 0.000 1.007 215 E CA 1.545 57.947 56.400 0.002 0.000 0.809 215 E CB 0.223 29.925 29.700 0.004 0.000 0.749 215 E HN 0.575 nan 8.360 nan 0.000 0.450 216 D N -1.864 118.537 120.400 0.001 0.000 2.620 216 D HA 0.211 4.851 4.640 0.001 0.000 0.252 216 D C -2.348 173.952 176.300 -0.000 0.000 1.207 216 D CA -2.387 51.613 54.000 0.000 0.000 0.884 216 D CB 1.767 42.567 40.800 0.001 0.000 1.262 216 D HN -0.152 nan 8.370 nan 0.000 0.552 217 P HA 0.023 nan 4.420 nan 0.000 0.239 217 P C 0.871 178.169 177.300 -0.003 0.000 1.184 217 P CA 0.785 63.883 63.100 -0.003 0.000 0.760 217 P CB 0.157 31.855 31.700 -0.004 0.000 0.884 218 K N -0.174 120.225 120.400 -0.002 0.000 2.228 218 K HA 0.255 4.576 4.320 0.001 0.000 0.202 218 K C 1.470 178.069 176.600 -0.002 0.000 1.051 218 K CA 1.705 57.991 56.287 -0.002 0.000 0.960 218 K CB -0.786 31.713 32.500 -0.001 0.000 0.743 218 K HN 0.245 nan 8.250 nan 0.000 0.458 219 R N -0.624 119.875 120.500 -0.001 0.000 2.632 219 R HA 0.110 4.451 4.340 0.001 0.000 0.045 219 R C -3.040 173.260 176.300 0.001 0.000 0.518 219 R CA -0.001 56.099 56.100 -0.000 0.000 0.757 219 R CB -2.217 28.082 30.300 -0.000 0.000 0.810 219 R HN 0.467 nan 8.270 nan 0.000 0.613 220 P HA 0.560 nan 4.420 nan 0.000 0.279 220 P C -0.272 177.030 177.300 0.003 0.000 1.252 220 P CA 0.385 63.486 63.100 0.002 0.000 0.811 220 P CB 1.284 32.984 31.700 0.001 0.000 1.035 221 E N -0.015 120.188 120.200 0.005 0.000 2.046 221 E HA 0.370 4.721 4.350 0.001 0.000 0.279 221 E C 0.644 177.249 176.600 0.007 0.000 0.989 221 E CA -0.609 55.795 56.400 0.006 0.000 0.798 221 E CB -0.148 29.558 29.700 0.008 0.000 1.086 221 E HN 0.438 nan 8.360 nan 0.000 0.399 222 S N 0.062 115.766 115.700 0.006 0.000 2.575 222 S HA 0.402 4.873 4.470 0.001 0.000 0.237 222 S C 1.135 175.740 174.600 0.008 0.000 0.975 222 S CA 0.377 58.581 58.200 0.007 0.000 0.960 222 S CB -0.966 62.237 63.200 0.005 0.000 0.822 222 S HN 1.519 nan 8.310 nan 0.000 0.472 223 L N 1.864 123.093 121.223 0.010 0.000 2.667 223 L HA 0.388 4.728 4.340 0.001 0.000 0.278 223 L C 0.635 177.513 176.870 0.013 0.000 1.217 223 L CA 0.258 55.105 54.840 0.011 0.000 0.935 223 L CB -1.278 40.790 42.059 0.014 0.000 1.193 223 L HN 0.543 nan 8.230 nan 0.000 0.493 224 I N 5.418 125.994 120.570 0.010 0.000 2.598 224 I HA 0.155 4.325 4.170 0.001 0.000 0.284 224 I C -0.986 175.140 176.117 0.014 0.000 1.140 224 I CA -1.077 60.229 61.300 0.010 0.000 1.420 224 I CB 0.736 38.739 38.000 0.005 0.000 1.387 224 I HN 0.629 nan 8.210 nan 0.000 0.553 225 P HA -0.023 nan 4.420 nan 0.000 0.214 225 P C 0.212 177.524 177.300 0.019 0.000 1.162 225 P CA 1.046 64.162 63.100 0.027 0.000 0.871 225 P CB 0.246 31.964 31.700 0.032 0.000 0.783 226 R N -0.566 119.940 120.500 0.010 0.000 2.686 226 R HA 0.782 5.122 4.340 0.001 0.000 0.283 226 R C -1.239 175.056 176.300 -0.010 0.000 0.978 226 R CA -0.635 55.462 56.100 -0.005 0.000 0.897 226 R CB 0.179 30.481 30.300 0.003 0.000 1.192 226 R HN 0.022 nan 8.270 nan 0.000 0.457 227 L N 1.732 122.941 121.223 -0.022 0.000 2.376 227 L HA 0.637 4.978 4.340 0.001 0.000 0.258 227 L C -0.459 176.396 176.870 -0.024 0.000 1.013 227 L CA -1.381 53.449 54.840 -0.018 0.000 0.822 227 L CB 2.593 44.642 42.059 -0.018 0.000 1.388 227 L HN 1.033 nan 8.230 nan 0.000 0.413 228 N N 0.270 118.960 118.700 -0.017 0.000 2.671 228 N HA 0.462 5.202 4.740 0.001 0.000 0.303 228 N C 0.590 176.091 175.510 -0.015 0.000 1.277 228 N CA -0.762 52.278 53.050 -0.017 0.000 0.933 228 N CB 0.701 39.182 38.487 -0.011 0.000 1.190 228 N HN 0.542 nan 8.380 nan 0.000 0.600 229 I N -0.203 120.360 120.570 -0.013 0.000 2.142 229 I HA -0.126 4.045 4.170 0.001 0.000 0.240 229 I C -0.687 175.426 176.117 -0.007 0.000 1.078 229 I CA 1.213 62.508 61.300 -0.010 0.000 1.343 229 I CB -1.176 36.820 38.000 -0.008 0.000 1.046 229 I HN 0.493 nan 8.210 nan 0.000 0.405 230 P HA -0.205 nan 4.420 nan 0.000 0.215 230 P C 1.480 178.778 177.300 -0.004 0.000 1.157 230 P CA 1.646 64.744 63.100 -0.003 0.000 0.868 230 P CB -0.143 31.556 31.700 -0.003 0.000 0.788 231 Q N -0.168 119.630 119.800 -0.004 0.000 2.096 231 Q HA -0.114 4.227 4.340 0.001 0.000 0.204 231 Q C 2.466 178.463 176.000 -0.005 0.000 0.982 231 Q CA 1.939 57.740 55.803 -0.004 0.000 0.850 231 Q CB -0.445 28.290 28.738 -0.005 0.000 0.901 231 Q HN 0.278 nan 8.270 nan 0.000 0.422 232 S N 0.312 116.008 115.700 -0.007 0.000 2.345 232 S HA -0.090 4.380 4.470 0.001 0.000 0.220 232 S C 1.764 176.361 174.600 -0.004 0.000 1.031 232 S CA 0.688 58.884 58.200 -0.007 0.000 0.996 232 S CB -0.153 63.041 63.200 -0.010 0.000 0.882 232 S HN 0.284 nan 8.310 nan 0.000 0.445 233 R N 0.982 121.480 120.500 -0.003 0.000 2.103 233 R HA -0.118 4.222 4.340 0.001 0.000 0.242 233 R C 2.309 178.608 176.300 -0.001 0.000 1.142 233 R CA 1.447 57.546 56.100 -0.001 0.000 0.960 233 R CB -0.561 29.739 30.300 -0.001 0.000 0.858 233 R HN 0.432 nan 8.270 nan 0.000 0.439 234 E N 0.705 120.904 120.200 -0.001 0.000 2.106 234 E HA -0.069 4.282 4.350 0.001 0.000 0.192 234 E C 2.062 178.661 176.600 -0.001 0.000 0.984 234 E CA 0.723 57.123 56.400 -0.001 0.000 0.806 234 E CB -0.133 29.566 29.700 -0.001 0.000 0.750 234 E HN 0.226 nan 8.360 nan 0.000 0.458 235 L N 0.153 121.375 121.223 -0.001 0.000 2.131 235 L HA -0.161 4.180 4.340 0.001 0.000 0.210 235 L C 2.242 179.111 176.870 -0.001 0.000 1.092 235 L CA 0.822 55.661 54.840 -0.001 0.000 0.759 235 L CB -0.422 41.636 42.059 -0.002 0.000 0.903 235 L HN 0.246 nan 8.230 nan 0.000 0.435 236 I N 0.005 120.574 120.570 -0.001 0.000 2.179 236 I HA -0.266 3.904 4.170 0.001 0.000 0.242 236 I C 2.801 178.918 176.117 0.000 0.000 1.088 236 I CA 1.296 62.596 61.300 0.000 0.000 1.357 236 I CB -0.475 37.525 38.000 0.001 0.000 1.051 236 I HN 0.170 nan 8.210 nan 0.000 0.409 237 A N -0.018 122.802 122.820 0.000 0.000 1.930 237 A HA -0.207 4.113 4.320 0.001 0.000 0.217 237 A C 2.209 179.793 177.584 -0.000 0.000 1.175 237 A CA 1.331 53.368 52.037 0.000 0.000 0.627 237 A CB -0.520 18.480 19.000 0.000 0.000 0.815 237 A HN 0.485 nan 8.150 nan 0.000 0.443 238 Q N -1.639 118.161 119.800 -0.001 0.000 2.482 238 Q HA 0.205 4.545 4.340 0.001 0.000 0.209 238 Q C 1.316 177.315 176.000 -0.001 0.000 0.961 238 Q CA 0.417 56.219 55.803 -0.001 0.000 0.945 238 Q CB 0.001 28.739 28.738 -0.001 0.000 1.012 238 Q HN 0.871 nan 8.270 nan 0.000 0.515 239 G N 0.791 109.590 108.800 -0.001 0.000 2.234 239 G HA2 -0.344 3.617 3.960 0.001 0.000 0.260 239 G HA3 -0.344 3.617 3.960 0.001 0.000 0.260 239 G C 0.843 175.741 174.900 -0.003 0.000 0.987 239 G CA 0.522 45.620 45.100 -0.002 0.000 0.625 239 G HN 0.391 nan 8.290 nan 0.000 0.532 240 I N 0.420 120.989 120.570 -0.002 0.000 2.151 240 I HA -0.120 4.050 4.170 0.001 0.000 0.243 240 I C 1.497 177.612 176.117 -0.003 0.000 1.080 240 I CA 1.205 62.504 61.300 -0.003 0.000 1.339 240 I CB -0.370 37.629 38.000 -0.002 0.000 1.039 240 I HN 0.099 nan 8.210 nan 0.000 0.409 241 V N 2.110 122.022 119.914 -0.003 0.000 2.387 241 V HA 0.403 4.524 4.120 0.001 0.000 0.260 241 V C 0.561 176.653 176.094 -0.004 0.000 1.054 241 V CA 0.043 62.341 62.300 -0.003 0.000 0.967 241 V CB 0.099 31.920 31.823 -0.002 0.000 1.036 241 V HN 0.382 nan 8.190 nan 0.000 0.481 242 G N 2.598 111.394 108.800 -0.006 0.000 3.015 242 G HA2 0.737 4.698 3.960 0.001 0.000 0.281 242 G HA3 0.737 4.698 3.960 0.001 0.000 0.281 242 G C 0.317 175.211 174.900 -0.010 0.000 1.386 242 G CA 0.143 45.239 45.100 -0.007 0.000 0.959 242 G HN 1.181 nan 8.290 nan 0.000 0.522 243 G N -0.583 108.209 108.800 -0.013 0.000 2.591 243 G HA2 0.280 4.240 3.960 0.001 0.000 0.298 243 G HA3 0.280 4.240 3.960 0.001 0.000 0.298 243 G C 0.874 175.765 174.900 -0.016 0.000 1.195 243 G CA 0.986 46.075 45.100 -0.018 0.000 0.989 243 G HN 2.153 nan 8.290 nan 0.000 0.551 244 G N -2.559 106.230 108.800 -0.019 0.000 4.921 244 G HA2 0.544 4.504 3.960 0.001 0.000 0.248 244 G HA3 0.544 4.504 3.960 0.001 0.000 0.248 244 G C 0.859 175.752 174.900 -0.012 0.000 1.026 244 G CA 0.904 45.996 45.100 -0.013 0.000 0.825 244 G HN 0.781 nan 8.290 nan 0.000 0.538 245 M N 0.778 120.372 119.600 -0.011 0.000 2.799 245 M HA -0.355 4.126 4.480 0.001 0.000 0.262 245 M C 2.312 178.611 176.300 -0.001 0.000 0.925 245 M CA 2.170 57.467 55.300 -0.006 0.000 0.990 245 M CB -0.763 31.833 32.600 -0.006 0.000 1.434 245 M HN 0.424 nan 8.290 nan 0.000 0.472 246 I N -0.351 120.218 120.570 -0.001 0.000 2.087 246 I HA -0.326 3.845 4.170 0.001 0.000 0.240 246 I C -0.661 175.461 176.117 0.009 0.000 1.054 246 I CA 2.353 63.655 61.300 0.003 0.000 1.311 246 I CB -2.081 35.922 38.000 0.004 0.000 1.024 246 I HN 0.345 nan 8.210 nan 0.000 0.402 247 P HA -0.147 nan 4.420 nan 0.000 0.221 247 P C 1.281 178.589 177.300 0.014 0.000 1.150 247 P CA 1.555 64.665 63.100 0.018 0.000 0.800 247 P CB -0.094 31.618 31.700 0.020 0.000 0.787 248 K N -0.178 120.228 120.400 0.009 0.000 2.025 248 K HA -0.044 4.277 4.320 0.001 0.000 0.207 248 K C 2.134 178.738 176.600 0.008 0.000 1.049 248 K CA 1.184 57.477 56.287 0.009 0.000 0.933 248 K CB -0.648 31.855 32.500 0.006 0.000 0.714 248 K HN -0.001 nan 8.250 nan 0.000 0.438 249 V N 1.871 121.787 119.914 0.005 0.000 2.358 249 V HA -0.226 3.894 4.120 0.001 0.000 0.246 249 V C 1.849 177.945 176.094 0.003 0.000 1.047 249 V CA 1.690 63.991 62.300 0.001 0.000 1.035 249 V CB -0.416 31.406 31.823 -0.001 0.000 0.658 249 V HN 0.280 nan 8.190 nan 0.000 0.452 250 D N -0.406 119.999 120.400 0.008 0.000 2.106 250 D HA -0.226 4.415 4.640 0.001 0.000 0.191 250 D C 2.257 178.564 176.300 0.012 0.000 0.997 250 D CA 1.900 55.907 54.000 0.012 0.000 0.834 250 D CB -0.434 40.377 40.800 0.019 0.000 0.956 250 D HN 0.516 nan 8.370 nan 0.000 0.448 251 C N 0.552 119.861 119.300 0.014 0.000 2.388 251 C HA -0.254 4.206 4.460 0.001 0.000 0.277 251 C C 3.183 178.179 174.990 0.010 0.000 1.210 251 C CA 1.303 60.330 59.018 0.015 0.000 1.743 251 C CB -1.224 26.527 27.740 0.017 0.000 2.047 251 C HN 0.500 nan 8.230 nan 0.000 0.458 252 C N 0.795 120.098 119.300 0.005 0.000 2.376 252 C HA -0.163 4.298 4.460 0.001 0.000 0.275 252 C C 2.399 177.385 174.990 -0.006 0.000 1.200 252 C CA 1.710 60.727 59.018 -0.003 0.000 1.756 252 C CB -1.605 26.128 27.740 -0.012 0.000 2.050 252 C HN 0.674 nan 8.230 nan 0.000 0.460 253 I N 0.148 120.715 120.570 -0.005 0.000 2.163 253 I HA -0.237 3.933 4.170 0.001 0.000 0.243 253 I C 2.919 179.036 176.117 -0.000 0.000 1.085 253 I CA 1.614 62.912 61.300 -0.004 0.000 1.347 253 I CB -0.627 37.371 38.000 -0.002 0.000 1.044 253 I HN 0.311 nan 8.210 nan 0.000 0.408 254 R N 0.225 120.728 120.500 0.004 0.000 2.105 254 R HA -0.189 4.152 4.340 0.001 0.000 0.239 254 R C 2.505 178.808 176.300 0.006 0.000 1.135 254 R CA 1.916 58.020 56.100 0.007 0.000 0.967 254 R CB -0.228 30.079 30.300 0.012 0.000 0.861 254 R HN 0.274 nan 8.270 nan 0.000 0.442 255 S N 0.277 115.980 115.700 0.006 0.000 2.357 255 S HA -0.028 4.442 4.470 0.001 0.000 0.221 255 S C 2.024 176.626 174.600 0.003 0.000 1.031 255 S CA 0.698 58.902 58.200 0.007 0.000 0.982 255 S CB -0.079 63.127 63.200 0.009 0.000 0.853 255 S HN 0.295 nan 8.310 nan 0.000 0.458 256 L N 1.311 122.533 121.223 -0.002 0.000 2.046 256 L HA -0.079 4.262 4.340 0.001 0.000 0.208 256 L C 2.874 179.743 176.870 -0.002 0.000 1.077 256 L CA 1.245 56.082 54.840 -0.005 0.000 0.747 256 L CB -0.626 41.425 42.059 -0.014 0.000 0.896 256 L HN 0.399 nan 8.230 nan 0.000 0.432 257 A N -0.692 122.127 122.820 -0.001 0.000 1.940 257 A HA -0.262 4.059 4.320 0.001 0.000 0.219 257 A C 2.183 179.768 177.584 0.002 0.000 1.176 257 A CA 1.609 53.646 52.037 0.000 0.000 0.631 257 A CB -0.434 18.567 19.000 0.000 0.000 0.814 257 A HN 0.526 nan 8.150 nan 0.000 0.446 258 Q N -2.167 117.634 119.800 0.003 0.000 2.435 258 Q HA 0.166 4.507 4.340 0.001 0.000 0.207 258 Q C 1.346 177.348 176.000 0.005 0.000 0.956 258 Q CA 0.704 56.509 55.803 0.003 0.000 0.917 258 Q CB 0.142 28.882 28.738 0.004 0.000 0.997 258 Q HN 0.837 nan 8.270 nan 0.000 0.497 259 G N -0.360 108.444 108.800 0.006 0.000 3.110 259 G HA2 -0.172 3.789 3.960 0.001 0.000 0.205 259 G HA3 -0.172 3.789 3.960 0.001 0.000 0.205 259 G C 0.114 175.021 174.900 0.011 0.000 1.019 259 G CA -0.320 44.785 45.100 0.008 0.000 0.826 259 G HN 0.115 nan 8.290 nan 0.000 0.481 260 V N 1.878 121.798 119.914 0.010 0.000 2.720 260 V HA 0.169 4.289 4.120 0.001 0.000 0.307 260 V C 1.833 177.934 176.094 0.011 0.000 1.071 260 V CA 1.469 63.776 62.300 0.012 0.000 1.199 260 V CB 1.267 33.097 31.823 0.011 0.000 0.900 260 V HN 0.505 nan 8.190 nan 0.000 0.494 261 R N 2.828 123.339 120.500 0.019 0.000 2.127 261 R HA 0.336 4.676 4.340 0.001 0.000 0.217 261 R C 0.509 176.814 176.300 0.008 0.000 1.074 261 R CA 1.087 57.200 56.100 0.022 0.000 0.991 261 R CB 0.238 30.564 30.300 0.043 0.000 0.895 261 R HN 0.894 nan 8.270 nan 0.000 0.450 262 A N -0.512 122.310 122.820 0.002 0.000 2.488 262 A HA 0.757 5.077 4.320 0.001 0.000 0.298 262 A C -1.598 175.941 177.584 -0.076 0.000 1.044 262 A CA -0.490 51.511 52.037 -0.060 0.000 0.693 262 A CB 1.783 20.781 19.000 -0.003 0.000 1.272 262 A HN 0.226 nan 8.150 nan 0.000 0.402 263 A N 2.250 124.951 122.820 -0.197 0.000 2.343 263 A HA 0.787 5.108 4.320 0.001 0.000 0.316 263 A C -0.871 176.548 177.584 -0.275 0.000 1.104 263 A CA -0.484 51.480 52.037 -0.123 0.000 0.768 263 A CB 0.778 19.741 19.000 -0.060 0.000 1.213 263 A HN 0.851 nan 8.150 nan 0.000 0.456 264 H N 2.499 121.558 119.070 -0.018 0.000 2.547 264 H HA 0.387 4.944 4.556 0.001 0.000 0.342 264 H C -1.063 174.261 175.328 -0.006 0.000 1.048 264 H CA -0.349 55.690 56.048 -0.015 0.000 1.204 264 H CB 1.733 31.477 29.762 -0.030 0.000 1.493 264 H HN 0.523 nan 8.280 nan 0.000 0.511 265 I N 6.016 126.638 120.570 0.087 0.000 2.347 265 I HA 0.209 4.380 4.170 0.001 0.000 0.283 265 I C 0.420 176.572 176.117 0.059 0.000 1.058 265 I CA -0.309 61.025 61.300 0.056 0.000 1.202 265 I CB 0.210 38.226 38.000 0.026 0.000 1.386 265 I HN 0.378 nan 8.210 nan 0.000 0.475 266 I N 1.285 121.891 120.570 0.059 0.000 2.797 266 I HA 0.551 4.721 4.170 0.001 0.000 0.307 266 I C -0.256 175.880 176.117 0.031 0.000 1.033 266 I CA -0.756 60.573 61.300 0.048 0.000 1.071 266 I CB 1.918 39.946 38.000 0.046 0.000 1.255 266 I HN 0.178 nan 8.210 nan 0.000 0.445 267 D N 3.605 124.020 120.400 0.025 0.000 2.455 267 D HA 0.227 4.868 4.640 0.001 0.000 0.234 267 D C 1.342 177.651 176.300 0.015 0.000 1.224 267 D CA 0.145 54.154 54.000 0.015 0.000 0.999 267 D CB 0.703 41.511 40.800 0.013 0.000 1.072 267 D HN 0.796 nan 8.370 nan 0.000 0.514 268 G N 2.877 111.685 108.800 0.014 0.000 2.586 268 G HA2 -0.234 3.726 3.960 0.001 0.000 0.215 268 G HA3 -0.234 3.726 3.960 0.001 0.000 0.215 268 G C 1.506 176.408 174.900 0.005 0.000 1.128 268 G CA 0.052 45.162 45.100 0.016 0.000 0.774 268 G HN 0.420 nan 8.290 nan 0.000 0.543 269 R N -0.248 120.251 120.500 -0.003 0.000 2.235 269 R HA 0.119 4.460 4.340 0.001 0.000 0.213 269 R C 0.994 177.287 176.300 -0.012 0.000 1.059 269 R CA 0.339 56.433 56.100 -0.010 0.000 0.997 269 R CB -0.201 30.093 30.300 -0.011 0.000 0.884 269 R HN 0.590 nan 8.270 nan 0.000 0.462 270 I N -1.054 119.511 120.570 -0.007 0.000 2.412 270 I HA 0.455 4.625 4.170 0.001 0.000 0.296 270 I C -2.606 173.496 176.117 -0.026 0.000 0.987 270 I CA -3.244 58.048 61.300 -0.013 0.000 1.180 270 I CB 1.457 39.456 38.000 -0.001 0.000 1.340 270 I HN -0.368 nan 8.210 nan 0.000 0.455 271 P HA -0.043 nan 4.420 nan 0.000 0.261 271 P C -0.660 176.583 177.300 -0.094 0.000 1.173 271 P CA 0.730 63.733 63.100 -0.162 0.000 0.760 271 P CB -0.024 31.568 31.700 -0.180 0.000 0.783 272 H N 1.004 120.075 119.070 0.002 0.000 2.770 272 H HA -0.205 4.351 4.556 0.001 0.000 0.309 272 H C 1.435 176.765 175.328 0.003 0.000 1.206 272 H CA 0.631 56.676 56.048 -0.005 0.000 1.147 272 H CB -1.777 27.966 29.762 -0.033 0.000 1.422 272 H HN 0.567 nan 8.280 nan 0.000 0.420 273 A N 0.476 123.350 122.820 0.090 0.000 1.948 273 A HA -0.175 4.145 4.320 0.001 0.000 0.220 273 A C 2.615 180.231 177.584 0.054 0.000 1.177 273 A CA 1.687 53.760 52.037 0.059 0.000 0.636 273 A CB -0.356 18.669 19.000 0.042 0.000 0.815 273 A HN 0.435 nan 8.150 nan 0.000 0.449 274 L N -0.767 120.499 121.223 0.072 0.000 1.976 274 L HA -0.195 4.145 4.340 0.001 0.000 0.209 274 L C 2.611 179.510 176.870 0.047 0.000 1.071 274 L CA 1.425 56.293 54.840 0.046 0.000 0.746 274 L CB -0.532 41.573 42.059 0.076 0.000 0.890 274 L HN 0.397 nan 8.230 nan 0.000 0.432 275 L N -0.966 120.323 121.223 0.109 0.000 2.131 275 L HA -0.244 4.096 4.340 0.001 0.000 0.210 275 L C 2.569 179.503 176.870 0.107 0.000 1.092 275 L CA 0.598 55.549 54.840 0.185 0.000 0.759 275 L CB -0.519 41.579 42.059 0.065 0.000 0.903 275 L HN 0.266 nan 8.230 nan 0.000 0.435 276 L N 0.184 121.436 121.223 0.048 0.000 2.043 276 L HA -0.241 4.100 4.340 0.001 0.000 0.212 276 L C 2.598 179.460 176.870 -0.013 0.000 1.075 276 L CA 1.775 56.624 54.840 0.015 0.000 0.752 276 L CB -0.854 41.221 42.059 0.025 0.000 0.891 276 L HN 0.276 nan 8.230 nan 0.000 0.432 277 E N -0.497 119.679 120.200 -0.039 0.000 2.051 277 E HA -0.119 4.232 4.350 0.001 0.000 0.189 277 E C 2.138 178.647 176.600 -0.152 0.000 0.979 277 E CA 1.033 57.376 56.400 -0.096 0.000 0.803 277 E CB -0.024 29.580 29.700 -0.161 0.000 0.761 277 E HN 0.312 nan 8.360 nan 0.000 0.451 278 I N -0.315 120.118 120.570 -0.229 0.000 2.233 278 I HA -0.132 4.038 4.170 0.001 0.000 0.243 278 I C 1.415 177.304 176.117 -0.380 0.000 1.093 278 I CA 1.268 62.318 61.300 -0.417 0.000 1.380 278 I CB -0.844 36.702 38.000 -0.756 0.000 1.067 278 I HN 0.085 nan 8.210 nan 0.000 0.413 279 F N 0.590 120.481 119.950 -0.098 0.000 2.678 279 F HA 0.183 4.710 4.527 0.001 0.000 0.305 279 F C 0.547 175.777 175.800 -0.949 0.000 1.090 279 F CA -0.003 57.703 58.000 -0.491 0.000 1.272 279 F CB 0.156 38.987 39.000 -0.282 0.000 1.060 279 F HN -0.136 nan 8.300 nan 0.000 0.576 280 T N -0.809 113.556 114.554 -0.314 0.000 2.893 280 T HA 0.177 4.527 4.350 0.001 0.000 0.291 280 T C 0.194 174.887 174.700 -0.012 0.000 1.028 280 T CA -0.686 61.297 62.100 -0.195 0.000 0.995 280 T CB 2.090 70.909 68.868 -0.081 0.000 1.051 280 T HN -0.074 nan 8.240 nan 0.000 0.470 281 D N 1.070 121.514 120.400 0.073 0.000 2.363 281 D HA 0.121 4.762 4.640 0.001 0.000 0.220 281 D C 1.022 177.367 176.300 0.075 0.000 0.994 281 D CA 0.150 54.222 54.000 0.121 0.000 0.890 281 D CB 0.053 40.940 40.800 0.145 0.000 0.906 281 D HN 0.654 nan 8.370 nan 0.000 0.530 282 A N 1.110 123.958 122.820 0.046 0.000 2.488 282 A HA 0.456 4.776 4.320 0.001 0.000 0.249 282 A C 0.960 178.568 177.584 0.039 0.000 1.083 282 A CA -0.003 52.056 52.037 0.037 0.000 0.768 282 A CB 0.390 19.404 19.000 0.023 0.000 1.017 282 A HN 0.116 nan 8.150 nan 0.000 0.496 283 G N 1.628 110.452 108.800 0.039 0.000 2.360 283 G HA2 0.448 4.408 3.960 0.001 0.000 0.279 283 G HA3 0.448 4.408 3.960 0.001 0.000 0.279 283 G C 0.508 175.428 174.900 0.034 0.000 1.189 283 G CA 0.069 45.194 45.100 0.042 0.000 0.941 283 G HN 1.017 nan 8.290 nan 0.000 0.445 284 I N 0.317 120.910 120.570 0.038 0.000 4.338 284 I HA 0.439 4.609 4.170 0.001 0.000 0.329 284 I C 0.521 176.661 176.117 0.038 0.000 1.378 284 I CA -0.244 61.076 61.300 0.032 0.000 1.170 284 I CB -0.069 37.948 38.000 0.027 0.000 1.206 284 I HN 0.568 nan 8.210 nan 0.000 0.432 285 G N 0.711 109.541 108.800 0.050 0.000 2.451 285 G HA2 0.415 4.376 3.960 0.001 0.000 0.292 285 G HA3 0.415 4.376 3.960 0.001 0.000 0.292 285 G C -1.497 173.439 174.900 0.059 0.000 1.427 285 G CA -0.420 44.712 45.100 0.053 0.000 0.792 285 G HN -0.009 nan 8.290 nan 0.000 0.498 286 T N 1.397 115.975 114.554 0.041 0.000 2.806 286 T HA 0.493 4.844 4.350 0.001 0.000 0.290 286 T C 0.359 175.053 174.700 -0.010 0.000 0.966 286 T CA -0.062 62.049 62.100 0.018 0.000 1.060 286 T CB 1.151 70.020 68.868 0.002 0.000 0.927 286 T HN 0.541 nan 8.240 nan 0.000 0.485 287 M N 4.939 124.511 119.600 -0.046 0.000 2.113 287 M HA 0.479 4.959 4.480 0.001 0.000 0.352 287 M C -1.414 174.781 176.300 -0.174 0.000 1.170 287 M CA -0.607 54.562 55.300 -0.220 0.000 1.053 287 M CB 0.174 32.645 32.600 -0.215 0.000 1.601 287 M HN 0.543 nan 8.290 nan 0.000 0.459 288 I N 6.533 126.981 120.570 -0.203 0.000 2.339 288 I HA 0.355 4.526 4.170 0.001 0.000 0.290 288 I C 0.100 176.145 176.117 -0.121 0.000 0.994 288 I CA -0.936 60.292 61.300 -0.119 0.000 1.191 288 I CB 1.283 39.236 38.000 -0.078 0.000 1.343 288 I HN 0.518 nan 8.210 nan 0.000 0.458 289 V N 2.939 122.806 119.914 -0.078 0.000 3.336 289 V HA 1.031 5.152 4.120 0.001 0.000 0.314 289 V C 0.733 176.808 176.094 -0.032 0.000 1.088 289 V CA 0.424 62.693 62.300 -0.052 0.000 1.033 289 V CB 0.875 32.679 31.823 -0.032 0.000 1.181 289 V HN 1.037 nan 8.190 nan 0.000 0.449 290 G N -0.148 108.641 108.800 -0.018 0.000 3.110 290 G HA2 0.064 4.024 3.960 0.001 0.000 0.238 290 G HA3 0.064 4.024 3.960 0.001 0.000 0.238 290 G C 0.684 175.581 174.900 -0.005 0.000 1.647 290 G CA 0.377 45.471 45.100 -0.009 0.000 1.146 290 G HN 1.930 nan 8.290 nan 0.000 0.545 291 S N 0.000 115.698 115.700 -0.004 0.000 2.498 291 S HA 0.000 4.471 4.470 0.001 0.000 0.327 291 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 291 S CB 0.000 63.200 63.200 0.000 0.000 0.593 291 S HN 0.000 nan 8.310 nan 0.000 0.517