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 2oze_1_A DATA FIRST_RESID 15 DATA SEQUENCE MEKEELKILE ELRRILSNKN EAIVILNNYF KGGVGKSKLS TMFAYLTDKL DATA SEQUENCE NLKVLMIDKD LQATLTKDLA KTFKVELPRV NFYEGLKNGN LASSIVHLTD DATA SEQUENCE NLDLIPGTFD LMLLPKLTRS WTFENESRLL ATLLAPLKSD YDLIIIDTVP DATA SEQUENCE TPSVYTNNAI VASDYVMIPL QAEEESTNNI QNYISYLIDL QEQFNPGLDM DATA SEQUENCE IGFVPYLVDT DSATIKSNLE ELYKQHKEDN LVFQNIIKRS NKVSTWSKNG DATA SEQUENCE ITEHKGYDKK VLSMYKNVFF EMLERIIQLE NEKE 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.271 176.300 -0.048 0.000 1.140 15 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 15 M CB 0.000 32.612 32.600 0.020 0.000 1.302 16 E N 1.494 121.668 120.200 -0.044 0.000 7.594 16 E HA -0.235 4.116 4.350 0.002 0.000 0.456 16 E C -0.202 176.359 176.600 -0.066 0.000 0.371 16 E CA 1.036 57.398 56.400 -0.063 0.000 0.673 16 E CB 0.251 29.892 29.700 -0.098 0.000 0.967 16 E HN 0.521 nan 8.360 nan 0.000 0.264 17 K N 2.715 123.087 120.400 -0.047 0.000 2.063 17 K HA -0.263 4.058 4.320 0.002 0.000 0.208 17 K C 1.678 178.251 176.600 -0.045 0.000 1.048 17 K CA 1.851 58.117 56.287 -0.034 0.000 0.928 17 K CB -0.103 32.383 32.500 -0.023 0.000 0.713 17 K HN 0.444 nan 8.250 nan 0.000 0.442 18 E N 1.168 121.328 120.200 -0.065 0.000 2.106 18 E HA -0.168 4.183 4.350 0.002 0.000 0.192 18 E C 1.474 178.013 176.600 -0.102 0.000 0.984 18 E CA 1.612 57.970 56.400 -0.069 0.000 0.806 18 E CB 0.061 29.719 29.700 -0.071 0.000 0.750 18 E HN 0.390 nan 8.360 nan 0.000 0.458 19 E N -0.225 119.848 120.200 -0.211 0.000 2.106 19 E HA -0.122 4.229 4.350 0.002 0.000 0.192 19 E C 2.215 178.795 176.600 -0.034 0.000 0.984 19 E CA 0.923 57.102 56.400 -0.369 0.000 0.806 19 E CB -0.132 29.095 29.700 -0.789 0.000 0.750 19 E HN 0.263 nan 8.360 nan 0.000 0.458 20 L N 1.076 122.288 121.223 -0.018 0.000 2.046 20 L HA -0.207 4.133 4.340 0.002 0.000 0.208 20 L C 2.387 179.289 176.870 0.055 0.000 1.077 20 L CA 1.011 55.876 54.840 0.042 0.000 0.747 20 L CB -0.298 41.772 42.059 0.018 0.000 0.896 20 L HN 0.003 nan 8.230 nan 0.000 0.432 21 K N 0.155 120.573 120.400 0.030 0.000 2.057 21 K HA -0.086 4.235 4.320 0.002 0.000 0.207 21 K C 2.070 178.701 176.600 0.051 0.000 1.049 21 K CA 1.407 57.711 56.287 0.029 0.000 0.931 21 K CB -0.397 32.109 32.500 0.010 0.000 0.714 21 K HN 0.320 nan 8.250 nan 0.000 0.440 22 I N 1.108 121.729 120.570 0.085 0.000 2.179 22 I HA -0.289 3.882 4.170 0.002 0.000 0.242 22 I C 2.316 178.506 176.117 0.121 0.000 1.088 22 I CA 1.093 62.466 61.300 0.122 0.000 1.357 22 I CB -0.292 37.854 38.000 0.243 0.000 1.051 22 I HN 0.034 nan 8.210 nan 0.000 0.409 23 L N 0.199 121.534 121.223 0.187 0.000 2.046 23 L HA -0.211 4.130 4.340 0.002 0.000 0.208 23 L C 2.530 179.444 176.870 0.073 0.000 1.077 23 L CA 1.467 56.391 54.840 0.139 0.000 0.747 23 L CB -0.660 41.513 42.059 0.189 0.000 0.896 23 L HN 0.271 nan 8.230 nan 0.000 0.432 24 E N -0.069 120.169 120.200 0.063 0.000 2.085 24 E HA -0.293 4.058 4.350 0.002 0.000 0.194 24 E C 2.049 178.664 176.600 0.025 0.000 0.994 24 E CA 1.492 57.915 56.400 0.038 0.000 0.801 24 E CB -0.033 29.685 29.700 0.030 0.000 0.743 24 E HN 0.364 nan 8.360 nan 0.000 0.453 25 E N 0.967 121.181 120.200 0.023 0.000 2.072 25 E HA -0.177 4.174 4.350 0.002 0.000 0.191 25 E C 1.933 178.532 176.600 -0.002 0.000 0.985 25 E CA 0.492 56.897 56.400 0.008 0.000 0.801 25 E CB -0.163 29.539 29.700 0.003 0.000 0.750 25 E HN 0.126 nan 8.360 nan 0.000 0.452 26 L N 0.977 122.197 121.223 -0.006 0.000 1.989 26 L HA -0.159 4.182 4.340 0.002 0.000 0.211 26 L C 2.153 179.021 176.870 -0.003 0.000 1.071 26 L CA 1.955 56.782 54.840 -0.023 0.000 0.749 26 L CB -0.441 41.594 42.059 -0.039 0.000 0.890 26 L HN 0.051 nan 8.230 nan 0.000 0.431 27 R N -0.957 119.549 120.500 0.010 0.000 2.120 27 R HA -0.154 4.187 4.340 0.002 0.000 0.234 27 R C 2.447 178.754 176.300 0.012 0.000 1.123 27 R CA 1.369 57.477 56.100 0.015 0.000 0.975 27 R CB -0.389 29.923 30.300 0.021 0.000 0.866 27 R HN 0.433 nan 8.270 nan 0.000 0.446 28 R N 1.107 121.613 120.500 0.010 0.000 2.066 28 R HA -0.095 4.246 4.340 0.002 0.000 0.232 28 R C 2.170 178.475 176.300 0.009 0.000 1.131 28 R CA 1.326 57.432 56.100 0.009 0.000 0.955 28 R CB -0.228 30.077 30.300 0.008 0.000 0.851 28 R HN 0.129 nan 8.270 nan 0.000 0.432 29 I N 1.053 121.627 120.570 0.007 0.000 2.208 29 I HA -0.323 3.848 4.170 0.002 0.000 0.245 29 I C 2.193 178.321 176.117 0.018 0.000 1.097 29 I CA 1.280 62.587 61.300 0.011 0.000 1.363 29 I CB -0.129 37.873 38.000 0.003 0.000 1.051 29 I HN 0.249 nan 8.210 nan 0.000 0.413 30 L N -0.559 120.674 121.223 0.017 0.000 2.141 30 L HA -0.183 4.158 4.340 0.002 0.000 0.209 30 L C 2.671 179.553 176.870 0.020 0.000 1.094 30 L CA 1.232 56.086 54.840 0.024 0.000 0.763 30 L CB -0.526 41.548 42.059 0.024 0.000 0.908 30 L HN 0.264 nan 8.230 nan 0.000 0.437 31 S N 0.153 115.862 115.700 0.015 0.000 2.383 31 S HA -0.141 4.329 4.470 0.002 0.000 0.227 31 S C 1.803 176.411 174.600 0.012 0.000 1.026 31 S CA 1.309 59.516 58.200 0.011 0.000 0.981 31 S CB -0.149 63.057 63.200 0.009 0.000 0.818 31 S HN 0.430 nan 8.310 nan 0.000 0.472 32 N N 1.457 120.165 118.700 0.014 0.000 2.142 32 N HA -0.027 4.714 4.740 0.002 0.000 0.186 32 N C 1.691 177.212 175.510 0.018 0.000 1.023 32 N CA 1.014 54.073 53.050 0.015 0.000 0.852 32 N CB -0.373 38.124 38.487 0.016 0.000 0.998 32 N HN 0.520 nan 8.380 nan 0.000 0.424 33 K N 0.516 120.930 120.400 0.024 0.000 2.103 33 K HA -0.079 4.242 4.320 0.002 0.000 0.204 33 K C 0.247 176.862 176.600 0.025 0.000 1.052 33 K CA 0.637 56.941 56.287 0.029 0.000 0.945 33 K CB 0.115 32.639 32.500 0.041 0.000 0.722 33 K HN -0.007 nan 8.250 nan 0.000 0.443 34 N N 0.626 119.339 118.700 0.022 0.000 2.800 34 N HA -0.206 4.535 4.740 0.002 0.000 0.250 34 N C -1.526 173.997 175.510 0.022 0.000 1.078 34 N CA 1.631 54.691 53.050 0.017 0.000 0.804 34 N CB -0.838 37.656 38.487 0.012 0.000 1.135 34 N HN 0.727 nan 8.380 nan 0.000 0.565 35 E N -2.223 117.998 120.200 0.034 0.000 2.429 35 E HA 0.666 5.017 4.350 0.002 0.000 0.280 35 E C -0.801 175.839 176.600 0.066 0.000 1.068 35 E CA -0.573 55.855 56.400 0.047 0.000 0.837 35 E CB 0.405 30.133 29.700 0.046 0.000 1.357 35 E HN 0.187 nan 8.360 nan 0.000 0.455 36 A N 1.278 124.154 122.820 0.092 0.000 2.466 36 A HA 0.347 4.668 4.320 0.002 0.000 0.238 36 A C 0.006 177.647 177.584 0.095 0.000 1.074 36 A CA -0.091 52.011 52.037 0.108 0.000 0.774 36 A CB -0.114 18.978 19.000 0.153 0.000 1.015 36 A HN 0.499 nan 8.150 nan 0.000 0.498 37 I N 1.625 122.256 120.570 0.101 0.000 2.353 37 I HA 0.250 4.421 4.170 0.002 0.000 0.293 37 I C -0.496 175.698 176.117 0.129 0.000 0.992 37 I CA -0.437 60.944 61.300 0.135 0.000 1.268 37 I CB 1.655 39.748 38.000 0.154 0.000 1.387 37 I HN 0.294 nan 8.210 nan 0.000 0.478 38 V N 7.858 127.852 119.914 0.134 0.000 2.370 38 V HA 0.414 4.534 4.120 0.002 0.000 0.279 38 V C 0.063 176.253 176.094 0.160 0.000 1.029 38 V CA -0.367 62.000 62.300 0.111 0.000 0.870 38 V CB 1.219 33.086 31.823 0.074 0.000 0.984 38 V HN 0.452 nan 8.190 nan 0.000 0.451 39 I N 5.638 126.300 120.570 0.153 0.000 2.433 39 I HA 0.475 4.646 4.170 0.002 0.000 0.292 39 I C -0.782 175.430 176.117 0.160 0.000 1.001 39 I CA -0.731 60.680 61.300 0.186 0.000 1.119 39 I CB 2.001 40.105 38.000 0.174 0.000 1.289 39 I HN 0.434 nan 8.210 nan 0.000 0.438 40 L N 7.108 128.428 121.223 0.160 0.000 2.313 40 L HA 0.524 4.865 4.340 0.002 0.000 0.283 40 L C -0.853 176.098 176.870 0.134 0.000 1.013 40 L CA -0.192 54.733 54.840 0.141 0.000 0.816 40 L CB 1.156 43.297 42.059 0.137 0.000 1.236 40 L HN 0.438 nan 8.230 nan 0.000 0.419 41 N N 4.043 122.808 118.700 0.108 0.000 2.414 41 N HA 0.334 5.075 4.740 0.002 0.000 0.256 41 N C -1.118 174.433 175.510 0.068 0.000 1.029 41 N CA -0.196 52.892 53.050 0.064 0.000 0.948 41 N CB 0.962 39.452 38.487 0.006 0.000 1.102 41 N HN 0.657 nan 8.380 nan 0.000 0.496 42 N N 1.588 120.333 118.700 0.074 0.000 2.367 42 N HA 0.478 5.219 4.740 0.002 0.000 0.278 42 N C -2.121 173.396 175.510 0.013 0.000 1.117 42 N CA -0.535 52.574 53.050 0.098 0.000 0.867 42 N CB 1.472 40.074 38.487 0.192 0.000 1.649 42 N HN 0.366 nan 8.380 nan 0.000 0.479 43 Y N 1.812 121.956 120.300 -0.261 0.000 2.702 43 Y HA 0.365 4.916 4.550 0.001 0.000 0.336 43 Y C -1.207 174.556 175.900 -0.229 0.000 1.203 43 Y CA -1.085 56.625 58.100 -0.649 0.000 1.072 43 Y CB 0.517 38.687 38.460 -0.484 0.000 1.327 43 Y HN 0.504 nan 8.280 nan 0.000 0.456 44 F N 1.628 120.964 119.950 -1.025 0.000 2.692 44 F HA 0.349 4.877 4.527 0.001 0.000 0.303 44 F C 0.380 175.915 175.800 -0.442 0.000 1.114 44 F CA -0.231 57.428 58.000 -0.569 0.000 1.361 44 F CB -0.265 38.466 39.000 -0.449 0.000 1.063 44 F HN -0.007 nan 8.300 nan 0.000 0.550 45 K N 0.344 120.612 120.400 -0.220 0.000 2.182 45 K HA 0.526 4.847 4.320 0.002 0.000 0.262 45 K C 0.508 177.134 176.600 0.045 0.000 0.957 45 K CA -0.274 56.006 56.287 -0.012 0.000 0.842 45 K CB 1.927 34.496 32.500 0.116 0.000 1.099 45 K HN 0.176 nan 8.250 nan 0.000 0.438 46 G N -0.808 108.010 108.800 0.031 0.000 2.507 46 G HA2 0.410 4.371 3.960 0.002 0.000 0.271 46 G HA3 0.410 4.371 3.960 0.002 0.000 0.271 46 G C 0.624 175.549 174.900 0.041 0.000 1.189 46 G CA 0.127 45.243 45.100 0.027 0.000 0.859 46 G HN 0.679 nan 8.290 nan 0.000 0.542 47 G N -1.437 107.378 108.800 0.025 0.000 2.176 47 G HA2 -0.105 3.856 3.960 0.002 0.000 0.252 47 G HA3 -0.105 3.856 3.960 0.002 0.000 0.252 47 G C 0.769 175.695 174.900 0.043 0.000 1.024 47 G CA 0.986 46.105 45.100 0.032 0.000 0.755 47 G HN 1.970 nan 8.290 nan 0.000 0.507 48 V N -3.241 116.672 119.914 -0.001 0.000 3.483 48 V HA 0.668 4.789 4.120 0.002 0.000 0.301 48 V C 1.686 177.595 176.094 -0.308 0.000 1.389 48 V CA 0.886 63.164 62.300 -0.036 0.000 1.101 48 V CB 0.037 31.895 31.823 0.059 0.000 0.971 48 V HN 2.157 nan 8.190 nan 0.000 0.434 49 G N 1.041 109.664 108.800 -0.295 0.000 2.131 49 G HA2 -0.260 3.701 3.960 0.002 0.000 0.223 49 G HA3 -0.260 3.701 3.960 0.002 0.000 0.223 49 G C 0.655 175.435 174.900 -0.200 0.000 0.990 49 G CA 0.512 45.417 45.100 -0.325 0.000 0.671 49 G HN 0.518 nan 8.290 nan 0.000 0.521 50 K N 0.358 120.677 120.400 -0.134 0.000 2.002 50 K HA -0.033 4.287 4.320 0.002 0.000 0.209 50 K C 2.618 179.152 176.600 -0.110 0.000 1.048 50 K CA 1.713 57.938 56.287 -0.104 0.000 0.930 50 K CB -0.276 32.199 32.500 -0.042 0.000 0.714 50 K HN 0.308 nan 8.250 nan 0.000 0.438 51 S N 1.042 116.692 115.700 -0.085 0.000 2.383 51 S HA -0.119 4.352 4.470 0.002 0.000 0.227 51 S C 1.869 176.405 174.600 -0.106 0.000 1.026 51 S CA 1.259 59.416 58.200 -0.072 0.000 0.981 51 S CB -0.083 63.091 63.200 -0.043 0.000 0.818 51 S HN 0.169 nan 8.310 nan 0.000 0.472 52 K N 1.722 122.048 120.400 -0.124 0.000 2.025 52 K HA 0.056 4.377 4.320 0.002 0.000 0.207 52 K C 1.869 178.328 176.600 -0.235 0.000 1.049 52 K CA 0.919 57.119 56.287 -0.146 0.000 0.933 52 K CB -0.809 31.626 32.500 -0.107 0.000 0.714 52 K HN 0.194 nan 8.250 nan 0.000 0.438 53 L N 0.709 121.785 121.223 -0.246 0.000 2.042 53 L HA -0.171 4.169 4.340 0.002 0.000 0.210 53 L C 1.997 178.481 176.870 -0.642 0.000 1.076 53 L CA 1.881 56.446 54.840 -0.458 0.000 0.749 53 L CB -0.831 40.931 42.059 -0.495 0.000 0.893 53 L HN 0.194 nan 8.230 nan 0.000 0.432 54 S N -1.485 113.999 115.700 -0.360 0.000 2.356 54 S HA -0.204 4.267 4.470 0.002 0.000 0.223 54 S C 1.832 176.377 174.600 -0.092 0.000 1.032 54 S CA 1.755 59.848 58.200 -0.179 0.000 1.005 54 S CB -0.597 62.559 63.200 -0.075 0.000 0.867 54 S HN 0.563 nan 8.310 nan 0.000 0.449 55 T N 2.551 117.041 114.554 -0.107 0.000 2.684 55 T HA -0.055 4.296 4.350 0.002 0.000 0.267 55 T C 1.816 176.494 174.700 -0.038 0.000 1.036 55 T CA 1.237 63.308 62.100 -0.049 0.000 1.148 55 T CB -0.277 68.551 68.868 -0.066 0.000 0.863 55 T HN 0.210 nan 8.240 nan 0.000 0.436 56 M N 0.317 119.811 119.600 -0.177 0.000 2.175 56 M HA 0.098 4.579 4.480 0.002 0.000 0.264 56 M C 1.903 178.290 176.300 0.145 0.000 1.063 56 M CA 1.019 56.222 55.300 -0.162 0.000 1.119 56 M CB -1.318 30.931 32.600 -0.583 0.000 1.377 56 M HN 0.196 nan 8.290 nan 0.000 0.415 57 F N 0.751 120.694 119.950 -0.012 0.000 2.146 57 F HA -0.029 4.499 4.527 0.001 0.000 0.298 57 F C 2.628 178.377 175.800 -0.085 0.000 1.096 57 F CA 0.874 58.857 58.000 -0.029 0.000 1.275 57 F CB -1.802 37.270 39.000 0.120 0.000 1.008 57 F HN 0.159 nan 8.300 nan 0.000 0.480 58 A N -0.495 122.417 122.820 0.153 0.000 1.865 58 A HA -0.288 4.033 4.320 0.002 0.000 0.217 58 A C 2.193 179.792 177.584 0.025 0.000 1.191 58 A CA 1.754 53.809 52.037 0.031 0.000 0.623 58 A CB -1.643 17.350 19.000 -0.011 0.000 0.826 58 A HN 0.420 nan 8.150 nan 0.000 0.444 59 Y N 0.366 120.682 120.300 0.026 0.000 2.097 59 Y HA -0.205 4.346 4.550 0.001 0.000 0.282 59 Y C 2.069 177.954 175.900 -0.026 0.000 1.152 59 Y CA 2.099 60.251 58.100 0.088 0.000 1.136 59 Y CB -0.332 38.121 38.460 -0.012 0.000 0.975 59 Y HN 0.226 nan 8.280 nan 0.000 0.498 60 L N -0.546 120.672 121.223 -0.008 0.000 2.017 60 L HA -0.233 4.108 4.340 0.002 0.000 0.208 60 L C 2.664 179.312 176.870 -0.370 0.000 1.073 60 L CA 1.986 56.693 54.840 -0.222 0.000 0.745 60 L CB -1.132 40.708 42.059 -0.366 0.000 0.894 60 L HN 0.402 nan 8.230 nan 0.000 0.432 61 T N -3.531 110.792 114.554 -0.385 0.000 2.788 61 T HA -0.258 4.093 4.350 0.002 0.000 0.268 61 T C 1.506 176.110 174.700 -0.160 0.000 1.044 61 T CA 1.584 63.528 62.100 -0.261 0.000 1.139 61 T CB -0.459 68.333 68.868 -0.128 0.000 0.867 61 T HN 0.318 nan 8.240 nan 0.000 0.454 62 D N 1.226 121.522 120.400 -0.172 0.000 2.117 62 D HA -0.103 4.538 4.640 0.002 0.000 0.197 62 D C 2.212 178.425 176.300 -0.146 0.000 0.987 62 D CA 0.965 54.877 54.000 -0.147 0.000 0.829 62 D CB -0.129 40.580 40.800 -0.152 0.000 0.961 62 D HN 0.157 nan 8.370 nan 0.000 0.460 63 K N -0.048 120.219 120.400 -0.222 0.000 2.152 63 K HA -0.066 4.255 4.320 0.002 0.000 0.206 63 K C 1.979 178.530 176.600 -0.082 0.000 1.048 63 K CA 0.634 56.815 56.287 -0.176 0.000 0.933 63 K CB -0.338 32.029 32.500 -0.222 0.000 0.721 63 K HN 0.371 nan 8.250 nan 0.000 0.447 64 L N 0.414 121.592 121.223 -0.076 0.000 2.591 64 L HA 0.049 4.390 4.340 0.002 0.000 0.228 64 L C -0.405 176.464 176.870 -0.003 0.000 1.133 64 L CA -0.039 54.795 54.840 -0.010 0.000 0.880 64 L CB -0.725 41.341 42.059 0.011 0.000 1.033 64 L HN 0.273 nan 8.230 nan 0.000 0.450 65 N N -0.111 118.574 118.700 -0.026 0.000 2.725 65 N HA -0.191 4.550 4.740 0.002 0.000 0.249 65 N C -0.423 175.087 175.510 -0.000 0.000 1.103 65 N CA 0.171 53.213 53.050 -0.014 0.000 0.707 65 N CB -1.350 37.135 38.487 -0.005 0.000 1.043 65 N HN 0.261 nan 8.380 nan 0.000 0.553 66 L N 0.003 121.226 121.223 -0.000 0.000 2.326 66 L HA 0.281 4.622 4.340 0.002 0.000 0.278 66 L C 0.803 177.692 176.870 0.031 0.000 1.092 66 L CA -0.521 54.333 54.840 0.023 0.000 0.810 66 L CB 0.863 42.946 42.059 0.039 0.000 1.153 66 L HN 0.010 nan 8.230 nan 0.000 0.439 67 K N 2.673 123.109 120.400 0.059 0.000 2.284 67 K HA 0.440 4.761 4.320 0.002 0.000 0.287 67 K C -1.234 175.498 176.600 0.221 0.000 1.081 67 K CA -0.138 56.214 56.287 0.108 0.000 0.910 67 K CB 0.622 33.155 32.500 0.055 0.000 1.088 67 K HN 0.297 nan 8.250 nan 0.000 0.478 68 V N 5.471 125.503 119.914 0.197 0.000 2.656 68 V HA 0.412 4.533 4.120 0.002 0.000 0.307 68 V C -1.217 174.820 176.094 -0.095 0.000 1.051 68 V CA -1.120 61.228 62.300 0.080 0.000 0.893 68 V CB 1.698 33.528 31.823 0.011 0.000 0.999 68 V HN 0.608 nan 8.190 nan 0.000 0.426 69 L N 6.092 127.048 121.223 -0.445 0.000 2.276 69 L HA 0.607 4.948 4.340 0.002 0.000 0.286 69 L C -0.219 176.467 176.870 -0.307 0.000 1.024 69 L CA -0.089 54.377 54.840 -0.624 0.000 0.826 69 L CB 1.169 42.512 42.059 -1.194 0.000 1.211 69 L HN 0.518 nan 8.230 nan 0.000 0.422 70 M N 6.323 125.795 119.600 -0.213 0.000 2.216 70 M HA 0.382 4.863 4.480 0.002 0.000 0.356 70 M C -0.479 175.735 176.300 -0.144 0.000 1.205 70 M CA -0.007 55.216 55.300 -0.129 0.000 1.122 70 M CB 0.961 33.503 32.600 -0.098 0.000 1.571 70 M HN 0.442 nan 8.290 nan 0.000 0.464 71 I N 2.072 122.594 120.570 -0.080 0.000 2.410 71 I HA 0.186 4.357 4.170 0.002 0.000 0.286 71 I C -0.329 175.824 176.117 0.060 0.000 1.009 71 I CA -0.614 60.648 61.300 -0.063 0.000 1.111 71 I CB 1.798 39.785 38.000 -0.023 0.000 1.262 71 I HN 0.502 nan 8.210 nan 0.000 0.443 72 D N 6.927 127.382 120.400 0.091 0.000 2.499 72 D HA 0.084 4.725 4.640 0.002 0.000 0.225 72 D C 0.058 176.541 176.300 0.306 0.000 1.124 72 D CA -0.261 53.827 54.000 0.147 0.000 0.938 72 D CB 0.651 41.501 40.800 0.083 0.000 1.014 72 D HN 0.324 nan 8.370 nan 0.000 0.517 73 K N 2.904 123.469 120.400 0.275 0.000 2.758 73 K HA 0.136 4.457 4.320 0.002 0.000 0.250 73 K C -0.842 175.730 176.600 -0.047 0.000 1.268 73 K CA -0.351 56.029 56.287 0.154 0.000 1.228 73 K CB 0.114 32.707 32.500 0.156 0.000 1.715 73 K HN 0.267 nan 8.250 nan 0.000 0.334 74 D N 1.322 121.683 120.400 -0.065 0.000 2.964 74 D HA 0.085 4.725 4.640 0.002 0.000 0.234 74 D C 0.813 177.023 176.300 -0.149 0.000 1.223 74 D CA -0.548 53.355 54.000 -0.161 0.000 0.889 74 D CB 1.623 42.381 40.800 -0.070 0.000 1.609 74 D HN 0.042 nan 8.370 nan 0.000 0.523 75 L N 2.472 123.538 121.223 -0.261 0.000 2.129 75 L HA -0.189 4.152 4.340 0.002 0.000 0.212 75 L C 2.368 179.276 176.870 0.062 0.000 1.087 75 L CA 1.572 56.319 54.840 -0.154 0.000 0.757 75 L CB -0.451 41.436 42.059 -0.286 0.000 0.896 75 L HN 0.511 nan 8.230 nan 0.000 0.434 76 Q N -0.488 119.327 119.800 0.026 0.000 2.378 76 Q HA 0.124 4.465 4.340 0.002 0.000 0.205 76 Q C 1.383 177.410 176.000 0.045 0.000 0.954 76 Q CA 0.769 56.609 55.803 0.061 0.000 0.901 76 Q CB -0.222 28.530 28.738 0.022 0.000 0.981 76 Q HN 0.446 nan 8.270 nan 0.000 0.483 77 A N 0.849 123.691 122.820 0.036 0.000 2.783 77 A HA -0.241 4.080 4.320 0.002 0.000 0.292 77 A C 1.379 178.980 177.584 0.028 0.000 1.495 77 A CA 1.174 53.236 52.037 0.043 0.000 0.787 77 A CB -2.299 16.735 19.000 0.058 0.000 1.017 77 A HN 0.402 nan 8.150 nan 0.000 0.516 78 T N -0.536 114.028 114.554 0.016 0.000 2.652 78 T HA -0.190 4.161 4.350 0.002 0.000 0.267 78 T C 1.859 176.564 174.700 0.009 0.000 1.039 78 T CA 1.717 63.822 62.100 0.008 0.000 1.153 78 T CB -0.246 68.621 68.868 -0.001 0.000 0.863 78 T HN 0.928 nan 8.240 nan 0.000 0.428 79 L N 1.146 122.374 121.223 0.008 0.000 2.012 79 L HA -0.119 4.222 4.340 0.002 0.000 0.210 79 L C 2.470 179.352 176.870 0.019 0.000 1.073 79 L CA 1.950 56.794 54.840 0.007 0.000 0.748 79 L CB -1.365 40.698 42.059 0.006 0.000 0.891 79 L HN 0.208 nan 8.230 nan 0.000 0.431 80 T N -0.304 114.265 114.554 0.024 0.000 2.652 80 T HA -0.218 4.133 4.350 0.002 0.000 0.267 80 T C 1.886 176.607 174.700 0.035 0.000 1.039 80 T CA 1.974 64.091 62.100 0.027 0.000 1.153 80 T CB -0.186 68.701 68.868 0.032 0.000 0.863 80 T HN 0.365 nan 8.240 nan 0.000 0.428 81 K N 0.570 120.988 120.400 0.030 0.000 2.097 81 K HA -0.101 4.220 4.320 0.002 0.000 0.205 81 K C 2.222 178.840 176.600 0.031 0.000 1.050 81 K CA 1.296 57.600 56.287 0.028 0.000 0.938 81 K CB -0.174 32.337 32.500 0.018 0.000 0.718 81 K HN 0.203 nan 8.250 nan 0.000 0.442 82 D N 1.182 121.599 120.400 0.029 0.000 2.097 82 D HA -0.112 4.529 4.640 0.002 0.000 0.195 82 D C 1.799 178.132 176.300 0.055 0.000 0.989 82 D CA 0.997 55.014 54.000 0.029 0.000 0.827 82 D CB -0.041 40.767 40.800 0.014 0.000 0.966 82 D HN 0.032 nan 8.370 nan 0.000 0.456 83 L N 0.139 121.414 121.223 0.086 0.000 2.079 83 L HA -0.151 4.190 4.340 0.002 0.000 0.210 83 L C 2.466 179.461 176.870 0.209 0.000 1.081 83 L CA 1.167 56.121 54.840 0.191 0.000 0.752 83 L CB -0.437 41.717 42.059 0.157 0.000 0.896 83 L HN 0.049 nan 8.230 nan 0.000 0.433 84 A N -0.657 122.233 122.820 0.117 0.000 2.125 84 A HA -0.155 4.166 4.320 0.002 0.000 0.219 84 A C 2.168 179.783 177.584 0.052 0.000 1.156 84 A CA 1.151 53.243 52.037 0.091 0.000 0.671 84 A CB -0.234 18.801 19.000 0.058 0.000 0.794 84 A HN 0.195 nan 8.150 nan 0.000 0.459 85 K N -0.602 119.817 120.400 0.030 0.000 2.211 85 K HA -0.038 4.283 4.320 0.002 0.000 0.203 85 K C 1.425 177.985 176.600 -0.067 0.000 1.050 85 K CA 1.708 57.990 56.287 -0.009 0.000 0.945 85 K CB -0.424 32.073 32.500 -0.006 0.000 0.732 85 K HN 0.499 nan 8.250 nan 0.000 0.451 86 T N -0.493 113.987 114.554 -0.123 0.000 3.026 86 T HA 0.208 4.559 4.350 0.002 0.000 0.245 86 T C 0.151 174.543 174.700 -0.513 0.000 1.004 86 T CA 0.141 62.014 62.100 -0.378 0.000 1.069 86 T CB 0.187 68.707 68.868 -0.580 0.000 1.005 86 T HN -0.099 nan 8.240 nan 0.000 0.472 87 F N 1.353 121.312 119.950 0.015 0.000 2.556 87 F HA 0.507 5.035 4.527 0.001 0.000 0.327 87 F C 0.182 175.988 175.800 0.011 0.000 1.059 87 F CA -1.621 56.388 58.000 0.014 0.000 0.953 87 F CB 1.234 40.241 39.000 0.012 0.000 1.227 87 F HN -0.316 nan 8.300 nan 0.000 0.478 88 K N 1.842 122.370 120.400 0.212 0.000 2.338 88 K HA 0.422 4.743 4.320 0.002 0.000 0.290 88 K C -1.465 175.204 176.600 0.116 0.000 1.069 88 K CA -0.049 56.313 56.287 0.125 0.000 0.941 88 K CB 0.261 32.818 32.500 0.094 0.000 1.023 88 K HN 0.511 nan 8.250 nan 0.000 0.477 89 V N 6.010 125.976 119.914 0.087 0.000 2.313 89 V HA 0.150 4.271 4.120 0.002 0.000 0.278 89 V C -0.089 176.026 176.094 0.035 0.000 1.017 89 V CA -0.828 61.505 62.300 0.055 0.000 0.823 89 V CB 1.073 32.929 31.823 0.056 0.000 1.010 89 V HN 0.787 nan 8.190 nan 0.000 0.443 90 E N 3.841 124.055 120.200 0.023 0.000 2.371 90 E HA 0.394 4.745 4.350 0.002 0.000 0.257 90 E C -0.276 176.328 176.600 0.007 0.000 1.134 90 E CA -0.514 55.897 56.400 0.018 0.000 0.919 90 E CB 1.576 31.288 29.700 0.020 0.000 1.025 90 E HN 0.451 nan 8.360 nan 0.000 0.438 91 L N 2.990 124.221 121.223 0.013 0.000 2.416 91 L HA 0.190 4.530 4.340 0.002 0.000 0.272 91 L C -1.674 175.199 176.870 0.004 0.000 1.161 91 L CA -1.625 53.223 54.840 0.013 0.000 0.845 91 L CB 0.035 42.107 42.059 0.023 0.000 1.119 91 L HN 0.230 nan 8.230 nan 0.000 0.464 92 P HA 0.122 nan 4.420 nan 0.000 0.276 92 P C 0.124 177.428 177.300 0.007 0.000 1.244 92 P CA -0.617 62.475 63.100 -0.015 0.000 0.801 92 P CB 1.024 32.707 31.700 -0.028 0.000 1.006 93 R N 0.905 121.409 120.500 0.007 0.000 2.091 93 R HA -0.034 4.307 4.340 0.002 0.000 0.238 93 R C -0.037 176.278 176.300 0.025 0.000 1.136 93 R CA 1.340 57.450 56.100 0.018 0.000 0.959 93 R CB -0.138 30.172 30.300 0.018 0.000 0.856 93 R HN 0.350 nan 8.270 nan 0.000 0.437 94 V N 2.345 122.274 119.914 0.024 0.000 2.483 94 V HA 0.117 4.238 4.120 0.002 0.000 0.297 94 V C -0.873 175.254 176.094 0.054 0.000 1.027 94 V CA -1.181 61.141 62.300 0.038 0.000 0.855 94 V CB 1.511 33.350 31.823 0.028 0.000 0.995 94 V HN 0.476 nan 8.190 nan 0.000 0.424 95 N N 3.518 122.272 118.700 0.089 0.000 2.354 95 N HA 0.122 4.863 4.740 0.002 0.000 0.246 95 N C 1.013 176.648 175.510 0.208 0.000 1.285 95 N CA -0.207 52.924 53.050 0.136 0.000 0.925 95 N CB 0.541 39.123 38.487 0.157 0.000 1.174 95 N HN 0.558 nan 8.380 nan 0.000 0.478 96 F N -0.607 119.378 119.950 0.058 0.000 2.095 96 F HA -0.294 4.233 4.527 0.002 0.000 0.298 96 F C 1.917 177.759 175.800 0.070 0.000 1.104 96 F CA 0.966 58.997 58.000 0.052 0.000 1.232 96 F CB -0.155 38.879 39.000 0.057 0.000 0.987 96 F HN 0.616 nan 8.300 nan 0.000 0.475 97 Y N 1.565 121.964 120.300 0.166 0.000 2.145 97 Y HA -0.231 4.320 4.550 0.001 0.000 0.286 97 Y C 2.343 178.285 175.900 0.070 0.000 1.145 97 Y CA 1.882 60.002 58.100 0.034 0.000 1.148 97 Y CB -0.650 37.804 38.460 -0.009 0.000 0.981 97 Y HN 0.032 nan 8.280 nan 0.000 0.507 98 E N 0.003 120.155 120.200 -0.081 0.000 2.150 98 E HA -0.126 4.225 4.350 0.002 0.000 0.193 98 E C 2.429 178.958 176.600 -0.118 0.000 0.985 98 E CA 1.017 57.315 56.400 -0.169 0.000 0.814 98 E CB -0.784 28.928 29.700 0.021 0.000 0.752 98 E HN 0.652 nan 8.360 nan 0.000 0.466 99 G N 1.454 110.254 108.800 -0.001 0.000 2.421 99 G HA2 -0.221 3.740 3.960 0.002 0.000 0.216 99 G HA3 -0.221 3.740 3.960 0.002 0.000 0.216 99 G C 1.768 176.681 174.900 0.022 0.000 1.171 99 G CA 0.541 45.662 45.100 0.036 0.000 0.775 99 G HN 0.159 nan 8.290 nan 0.000 0.543 100 L N 0.166 121.404 121.223 0.025 0.000 2.017 100 L HA -0.074 4.267 4.340 0.002 0.000 0.208 100 L C 2.818 179.643 176.870 -0.075 0.000 1.073 100 L CA 1.714 56.553 54.840 -0.003 0.000 0.745 100 L CB -0.336 41.696 42.059 -0.045 0.000 0.894 100 L HN 0.216 nan 8.230 nan 0.000 0.432 101 K N 0.110 120.355 120.400 -0.258 0.000 2.097 101 K HA -0.162 4.159 4.320 0.002 0.000 0.206 101 K C 1.656 178.217 176.600 -0.065 0.000 1.049 101 K CA 1.445 57.603 56.287 -0.215 0.000 0.933 101 K CB 0.046 32.281 32.500 -0.443 0.000 0.717 101 K HN 0.277 nan 8.250 nan 0.000 0.442 102 N N 0.017 118.679 118.700 -0.064 0.000 2.515 102 N HA -0.010 4.731 4.740 0.002 0.000 0.185 102 N C 0.647 176.157 175.510 0.001 0.000 1.109 102 N CA 1.106 54.144 53.050 -0.020 0.000 0.903 102 N CB 0.387 38.864 38.487 -0.016 0.000 0.969 102 N HN 0.447 nan 8.380 nan 0.000 0.450 103 G N 0.900 109.708 108.800 0.014 0.000 2.221 103 G HA2 -0.281 3.680 3.960 0.002 0.000 0.265 103 G HA3 -0.281 3.680 3.960 0.002 0.000 0.265 103 G C -0.203 174.709 174.900 0.020 0.000 1.041 103 G CA 0.199 45.313 45.100 0.024 0.000 0.807 103 G HN 0.484 nan 8.290 nan 0.000 0.502 104 N N -0.936 117.777 118.700 0.023 0.000 2.493 104 N HA 0.318 5.059 4.740 0.002 0.000 0.279 104 N C 0.599 176.124 175.510 0.025 0.000 1.082 104 N CA -0.704 52.359 53.050 0.022 0.000 0.963 104 N CB 1.198 39.693 38.487 0.014 0.000 1.627 104 N HN -0.024 nan 8.380 nan 0.000 0.499 105 L N 2.038 123.274 121.223 0.023 0.000 2.607 105 L HA 0.308 4.649 4.340 0.002 0.000 0.228 105 L C 2.096 178.956 176.870 -0.017 0.000 1.123 105 L CA 0.261 55.102 54.840 0.001 0.000 0.890 105 L CB 0.060 42.110 42.059 -0.014 0.000 1.103 105 L HN 0.639 nan 8.230 nan 0.000 0.468 106 A N -0.198 122.625 122.820 0.006 0.000 1.940 106 A HA -0.184 4.137 4.320 0.002 0.000 0.219 106 A C 2.282 179.868 177.584 0.005 0.000 1.176 106 A CA 2.062 54.108 52.037 0.014 0.000 0.631 106 A CB -0.346 18.668 19.000 0.024 0.000 0.814 106 A HN 0.353 nan 8.150 nan 0.000 0.446 107 S N -0.202 115.499 115.700 0.001 0.000 2.631 107 S HA 0.109 4.580 4.470 0.002 0.000 0.217 107 S C 1.197 175.785 174.600 -0.020 0.000 0.958 107 S CA 0.573 58.772 58.200 -0.001 0.000 0.920 107 S CB 0.119 63.324 63.200 0.009 0.000 0.776 107 S HN 0.522 nan 8.310 nan 0.000 0.517 108 S N 1.071 116.743 115.700 -0.047 0.000 2.539 108 S HA 0.363 4.834 4.470 0.002 0.000 0.221 108 S C 0.358 174.870 174.600 -0.148 0.000 0.987 108 S CA -0.228 57.924 58.200 -0.080 0.000 0.929 108 S CB 0.206 63.352 63.200 -0.091 0.000 0.832 108 S HN 0.397 nan 8.310 nan 0.000 0.492 109 I N 2.764 123.244 120.570 -0.150 0.000 2.353 109 I HA 0.363 4.533 4.170 0.002 0.000 0.293 109 I C -0.034 175.877 176.117 -0.344 0.000 0.992 109 I CA -0.819 60.346 61.300 -0.224 0.000 1.268 109 I CB 1.432 39.336 38.000 -0.160 0.000 1.387 109 I HN -0.045 nan 8.210 nan 0.000 0.478 110 V N 2.540 122.237 119.914 -0.362 0.000 2.881 110 V HA 0.543 4.663 4.120 0.002 0.000 0.316 110 V C -0.813 174.991 176.094 -0.484 0.000 1.070 110 V CA -0.711 61.351 62.300 -0.397 0.000 0.976 110 V CB 1.643 33.367 31.823 -0.167 0.000 1.038 110 V HN 0.683 nan 8.190 nan 0.000 0.446 111 H N 3.207 122.267 119.070 -0.016 0.000 2.595 111 H HA 0.567 5.124 4.556 0.001 0.000 0.313 111 H C 0.120 175.430 175.328 -0.030 0.000 1.023 111 H CA -0.566 55.469 56.048 -0.021 0.000 1.218 111 H CB 1.627 31.386 29.762 -0.005 0.000 1.403 111 H HN 0.495 nan 8.280 nan 0.000 0.477 112 L N 1.655 122.878 121.223 0.000 0.000 2.127 112 L HA 0.063 4.404 4.340 0.002 0.000 0.203 112 L C 1.335 178.213 176.870 0.013 0.000 1.080 112 L CA 1.162 55.974 54.840 -0.048 0.000 0.768 112 L CB -0.049 41.818 42.059 -0.320 0.000 0.924 112 L HN 0.765 nan 8.230 nan 0.000 0.444 113 T N -6.646 107.891 114.554 -0.028 0.000 2.696 113 T HA 0.244 4.595 4.350 0.002 0.000 0.291 113 T C 0.294 175.002 174.700 0.013 0.000 1.095 113 T CA -0.597 61.513 62.100 0.016 0.000 1.026 113 T CB 0.856 69.728 68.868 0.006 0.000 1.390 113 T HN -0.143 nan 8.240 nan 0.000 0.513 114 D N 0.357 120.758 120.400 0.002 0.000 2.310 114 D HA 0.008 4.649 4.640 0.002 0.000 0.212 114 D C 1.316 177.610 176.300 -0.009 0.000 0.965 114 D CA 0.790 54.782 54.000 -0.014 0.000 0.879 114 D CB -0.037 40.750 40.800 -0.021 0.000 0.921 114 D HN 0.407 nan 8.370 nan 0.000 0.510 115 N N -0.207 118.486 118.700 -0.011 0.000 2.482 115 N HA 0.024 4.765 4.740 0.002 0.000 0.179 115 N C 0.324 175.841 175.510 0.011 0.000 1.039 115 N CA -0.044 53.002 53.050 -0.006 0.000 0.884 115 N CB 0.824 39.292 38.487 -0.031 0.000 1.113 115 N HN 0.138 nan 8.380 nan 0.000 0.440 116 L N 1.924 123.120 121.223 -0.046 0.000 2.298 116 L HA 0.418 4.759 4.340 0.002 0.000 0.284 116 L C -1.175 175.647 176.870 -0.080 0.000 1.013 116 L CA -0.384 54.387 54.840 -0.114 0.000 0.824 116 L CB 1.102 42.967 42.059 -0.324 0.000 1.221 116 L HN -0.144 nan 8.230 nan 0.000 0.418 117 D N 3.750 124.128 120.400 -0.036 0.000 2.340 117 D HA 0.669 5.310 4.640 0.002 0.000 0.243 117 D C -1.314 174.886 176.300 -0.167 0.000 0.988 117 D CA -0.126 53.839 54.000 -0.058 0.000 0.959 117 D CB 2.436 43.282 40.800 0.077 0.000 1.226 117 D HN 0.430 nan 8.370 nan 0.000 0.509 118 L N 0.505 121.614 121.223 -0.191 0.000 2.455 118 L HA 0.501 4.842 4.340 0.002 0.000 0.264 118 L C -1.604 175.131 176.870 -0.225 0.000 0.968 118 L CA -0.425 54.300 54.840 -0.192 0.000 0.827 118 L CB 1.717 43.688 42.059 -0.147 0.000 1.317 118 L HN 0.358 nan 8.230 nan 0.000 0.407 119 I N 6.667 127.071 120.570 -0.276 0.000 2.291 119 I HA 0.340 4.511 4.170 0.002 0.000 0.290 119 I C -2.032 173.928 176.117 -0.261 0.000 1.050 119 I CA -1.683 59.387 61.300 -0.383 0.000 1.245 119 I CB 1.066 38.633 38.000 -0.721 0.000 1.405 119 I HN 0.473 nan 8.210 nan 0.000 0.478 120 P HA 0.110 nan 4.420 nan 0.000 0.272 120 P C 0.287 177.661 177.300 0.122 0.000 1.223 120 P CA -0.205 62.891 63.100 -0.006 0.000 0.784 120 P CB 0.647 32.350 31.700 0.004 0.000 0.923 121 G N 0.372 109.257 108.800 0.143 0.000 2.606 121 G HA2 0.475 4.436 3.960 0.002 0.000 0.252 121 G HA3 0.475 4.436 3.960 0.002 0.000 0.252 121 G C -0.707 174.286 174.900 0.155 0.000 1.206 121 G CA 0.064 45.275 45.100 0.185 0.000 0.861 121 G HN 0.572 nan 8.290 nan 0.000 0.561 122 T N -0.492 114.147 114.554 0.142 0.000 2.932 122 T HA 0.304 4.655 4.350 0.002 0.000 0.318 122 T C 0.301 175.071 174.700 0.117 0.000 1.265 122 T CA -0.575 61.608 62.100 0.139 0.000 1.036 122 T CB 1.090 70.055 68.868 0.160 0.000 1.209 122 T HN 0.308 nan 8.240 nan 0.000 0.484 123 F N 2.388 122.323 119.950 -0.024 0.000 2.333 123 F HA 0.062 4.590 4.527 0.002 0.000 0.300 123 F C 1.609 177.358 175.800 -0.085 0.000 1.083 123 F CA 1.486 59.450 58.000 -0.060 0.000 1.395 123 F CB 0.028 38.998 39.000 -0.049 0.000 1.056 123 F HN 0.656 nan 8.300 nan 0.000 0.529 124 D N 0.186 120.585 120.400 -0.001 0.000 2.309 124 D HA -0.146 4.495 4.640 0.002 0.000 0.212 124 D C 2.274 178.379 176.300 -0.326 0.000 0.968 124 D CA 0.754 54.661 54.000 -0.154 0.000 0.882 124 D CB -0.358 40.448 40.800 0.009 0.000 0.918 124 D HN 0.317 nan 8.370 nan 0.000 0.503 125 L N 0.491 121.606 121.223 -0.180 0.000 2.349 125 L HA -0.159 4.182 4.340 0.002 0.000 0.220 125 L C 2.297 179.058 176.870 -0.182 0.000 1.130 125 L CA 0.630 55.384 54.840 -0.143 0.000 0.791 125 L CB -0.554 41.399 42.059 -0.176 0.000 0.918 125 L HN 0.206 nan 8.230 nan 0.000 0.444 126 M N -1.586 117.786 119.600 -0.380 0.000 2.346 126 M HA -0.191 4.290 4.480 0.002 0.000 0.263 126 M C 1.643 177.772 176.300 -0.287 0.000 1.064 126 M CA 1.842 56.934 55.300 -0.345 0.000 1.083 126 M CB -0.476 31.777 32.600 -0.578 0.000 1.399 126 M HN 0.141 nan 8.290 nan 0.000 0.435 127 L N -0.156 120.783 121.223 -0.473 0.000 2.558 127 L HA 0.038 4.379 4.340 0.002 0.000 0.225 127 L C 2.246 178.945 176.870 -0.285 0.000 1.128 127 L CA -0.271 54.259 54.840 -0.517 0.000 0.868 127 L CB -0.487 40.983 42.059 -0.981 0.000 1.006 127 L HN 0.341 nan 8.230 nan 0.000 0.454 128 L N 1.494 122.626 121.223 -0.152 0.000 1.994 128 L HA -0.079 4.262 4.340 0.002 0.000 0.208 128 L C -0.441 176.304 176.870 -0.209 0.000 1.071 128 L CA 2.208 57.030 54.840 -0.030 0.000 0.745 128 L CB -1.364 40.672 42.059 -0.038 0.000 0.892 128 L HN 0.087 nan 8.230 nan 0.000 0.431 129 P HA -0.200 nan 4.420 nan 0.000 0.218 129 P C 1.457 178.628 177.300 -0.215 0.000 1.148 129 P CA 1.546 64.487 63.100 -0.265 0.000 0.822 129 P CB -0.050 31.520 31.700 -0.217 0.000 0.784 130 K N -0.433 119.868 120.400 -0.165 0.000 2.057 130 K HA -0.125 4.196 4.320 0.002 0.000 0.206 130 K C 1.985 178.496 176.600 -0.147 0.000 1.050 130 K CA 0.811 57.021 56.287 -0.128 0.000 0.935 130 K CB -0.737 31.708 32.500 -0.091 0.000 0.715 130 K HN -0.056 nan 8.250 nan 0.000 0.439 131 L N 1.164 122.297 121.223 -0.150 0.000 2.043 131 L HA -0.181 4.160 4.340 0.002 0.000 0.212 131 L C 2.062 178.609 176.870 -0.538 0.000 1.075 131 L CA 2.501 57.230 54.840 -0.186 0.000 0.752 131 L CB -0.727 41.285 42.059 -0.078 0.000 0.891 131 L HN 0.409 nan 8.230 nan 0.000 0.432 132 T N -4.042 110.046 114.554 -0.777 0.000 3.107 132 T HA 0.023 4.374 4.350 0.002 0.000 0.249 132 T C 1.876 176.209 174.700 -0.612 0.000 1.096 132 T CA 0.236 61.540 62.100 -1.326 0.000 1.012 132 T CB -0.401 67.799 68.868 -1.113 0.000 0.977 132 T HN 0.367 nan 8.240 nan 0.000 0.527 133 R N 2.040 122.349 120.500 -0.319 0.000 2.103 133 R HA -0.146 4.195 4.340 0.002 0.000 0.242 133 R C 2.310 178.604 176.300 -0.009 0.000 1.142 133 R CA 2.094 58.119 56.100 -0.124 0.000 0.960 133 R CB -0.445 29.805 30.300 -0.082 0.000 0.858 133 R HN 0.576 nan 8.270 nan 0.000 0.439 134 S N -1.322 114.419 115.700 0.069 0.000 2.593 134 S HA 0.045 4.516 4.470 0.002 0.000 0.217 134 S C -0.063 174.724 174.600 0.311 0.000 0.966 134 S CA -0.722 57.584 58.200 0.177 0.000 0.914 134 S CB -0.028 63.280 63.200 0.179 0.000 0.776 134 S HN 0.231 nan 8.310 nan 0.000 0.523 135 W N 3.629 124.930 121.300 0.001 0.000 2.129 135 W HA 0.467 5.128 4.660 0.001 0.000 0.349 135 W C 1.048 177.577 176.519 0.017 0.000 1.279 135 W CA -1.391 55.951 57.345 -0.005 0.000 1.306 135 W CB -0.331 29.110 29.460 -0.031 0.000 1.140 135 W HN 0.130 nan 8.180 nan 0.000 0.613 136 T N -0.898 113.799 114.554 0.238 0.000 2.900 136 T HA -0.028 4.323 4.350 0.002 0.000 0.307 136 T C 0.793 175.629 174.700 0.226 0.000 1.065 136 T CA -0.364 61.849 62.100 0.187 0.000 1.105 136 T CB 0.514 69.452 68.868 0.117 0.000 0.979 136 T HN 0.289 nan 8.240 nan 0.000 0.544 137 F N 1.038 121.039 119.950 0.085 0.000 2.161 137 F HA -0.057 4.471 4.527 0.002 0.000 0.300 137 F C 2.374 178.155 175.800 -0.031 0.000 1.089 137 F CA 1.959 60.000 58.000 0.068 0.000 1.282 137 F CB -0.491 38.586 39.000 0.128 0.000 1.010 137 F HN 0.944 nan 8.300 nan 0.000 0.485 138 E N -0.016 120.147 120.200 -0.061 0.000 2.051 138 E HA -0.267 4.084 4.350 0.002 0.000 0.192 138 E C 1.974 178.314 176.600 -0.434 0.000 0.991 138 E CA 1.859 57.989 56.400 -0.450 0.000 0.799 138 E CB -0.418 29.272 29.700 -0.016 0.000 0.748 138 E HN 0.614 nan 8.360 nan 0.000 0.449 139 N N -0.003 118.613 118.700 -0.140 0.000 2.188 139 N HA -0.172 4.569 4.740 0.002 0.000 0.184 139 N C 1.895 177.494 175.510 0.148 0.000 1.018 139 N CA 0.936 53.959 53.050 -0.046 0.000 0.858 139 N CB -0.051 38.395 38.487 -0.067 0.000 0.989 139 N HN 0.257 nan 8.380 nan 0.000 0.426 140 E N 0.773 121.073 120.200 0.167 0.000 2.058 140 E HA -0.162 4.189 4.350 0.002 0.000 0.194 140 E C 1.455 177.931 176.600 -0.207 0.000 0.997 140 E CA 1.235 57.652 56.400 0.029 0.000 0.801 140 E CB 0.114 29.769 29.700 -0.075 0.000 0.746 140 E HN 0.190 nan 8.360 nan 0.000 0.450 141 S N 0.022 115.430 115.700 -0.488 0.000 2.406 141 S HA 0.015 4.486 4.470 0.002 0.000 0.228 141 S C 1.708 176.053 174.600 -0.425 0.000 1.020 141 S CA 0.559 58.399 58.200 -0.600 0.000 0.965 141 S CB -0.048 62.479 63.200 -1.121 0.000 0.798 141 S HN 0.248 nan 8.310 nan 0.000 0.488 142 R N 0.522 120.775 120.500 -0.411 0.000 2.310 142 R HA 0.187 4.528 4.340 0.002 0.000 0.202 142 R C 1.829 178.075 176.300 -0.091 0.000 0.933 142 R CA -0.050 55.907 56.100 -0.238 0.000 1.054 142 R CB -0.258 29.899 30.300 -0.238 0.000 0.985 142 R HN 0.244 nan 8.270 nan 0.000 0.489 143 L N 1.151 122.352 121.223 -0.036 0.000 1.970 143 L HA -0.205 4.136 4.340 0.002 0.000 0.212 143 L C 1.971 178.868 176.870 0.045 0.000 1.071 143 L CA 1.717 56.593 54.840 0.060 0.000 0.751 143 L CB -0.645 41.492 42.059 0.130 0.000 0.889 143 L HN 0.137 nan 8.230 nan 0.000 0.432 144 L N 0.017 121.261 121.223 0.035 0.000 2.012 144 L HA -0.137 4.204 4.340 0.002 0.000 0.210 144 L C 2.555 179.461 176.870 0.059 0.000 1.073 144 L CA 2.242 57.129 54.840 0.078 0.000 0.748 144 L CB -1.307 40.810 42.059 0.096 0.000 0.891 144 L HN 0.344 nan 8.230 nan 0.000 0.431 145 A N -1.589 121.248 122.820 0.028 0.000 1.892 145 A HA -0.273 4.048 4.320 0.002 0.000 0.218 145 A C 2.280 179.876 177.584 0.019 0.000 1.188 145 A CA 2.614 54.664 52.037 0.021 0.000 0.631 145 A CB -1.356 17.644 19.000 0.001 0.000 0.822 145 A HN 0.548 nan 8.150 nan 0.000 0.447 146 T N 0.330 114.890 114.554 0.010 0.000 2.746 146 T HA -0.068 4.283 4.350 0.002 0.000 0.267 146 T C 1.677 176.390 174.700 0.022 0.000 1.039 146 T CA 1.508 63.612 62.100 0.007 0.000 1.142 146 T CB -0.309 68.555 68.868 -0.006 0.000 0.866 146 T HN 0.391 nan 8.240 nan 0.000 0.444 147 L N 0.131 121.377 121.223 0.039 0.000 2.418 147 L HA 0.198 4.539 4.340 0.002 0.000 0.218 147 L C 2.180 179.078 176.870 0.046 0.000 1.125 147 L CA 0.468 55.335 54.840 0.046 0.000 0.835 147 L CB -0.375 41.725 42.059 0.069 0.000 0.953 147 L HN 0.250 nan 8.230 nan 0.000 0.454 148 L N -0.340 120.911 121.223 0.047 0.000 2.270 148 L HA -0.033 4.308 4.340 0.002 0.000 0.210 148 L C 2.881 179.780 176.870 0.047 0.000 1.104 148 L CA 0.619 55.486 54.840 0.044 0.000 0.804 148 L CB -0.572 41.513 42.059 0.043 0.000 0.937 148 L HN 0.211 nan 8.230 nan 0.000 0.450 149 A N 1.542 124.385 122.820 0.038 0.000 1.884 149 A HA -0.186 4.135 4.320 0.002 0.000 0.219 149 A C 0.007 177.614 177.584 0.040 0.000 1.197 149 A CA 2.155 54.213 52.037 0.035 0.000 0.637 149 A CB -1.958 17.055 19.000 0.023 0.000 0.827 149 A HN 0.331 nan 8.150 nan 0.000 0.450 150 P HA -0.035 nan 4.420 nan 0.000 0.226 150 P C 1.167 178.498 177.300 0.053 0.000 1.153 150 P CA 0.746 63.867 63.100 0.035 0.000 0.777 150 P CB -0.138 31.578 31.700 0.027 0.000 0.794 151 L N -0.742 120.529 121.223 0.081 0.000 2.375 151 L HA 0.068 4.409 4.340 0.002 0.000 0.215 151 L C 2.397 179.387 176.870 0.199 0.000 1.108 151 L CA 0.670 55.597 54.840 0.146 0.000 0.830 151 L CB -0.642 41.522 42.059 0.174 0.000 0.959 151 L HN -0.099 nan 8.230 nan 0.000 0.457 152 K N 0.591 121.075 120.400 0.140 0.000 2.147 152 K HA -0.113 4.208 4.320 0.002 0.000 0.205 152 K C 2.297 178.967 176.600 0.116 0.000 1.049 152 K CA 1.621 57.999 56.287 0.152 0.000 0.936 152 K CB -0.182 32.374 32.500 0.094 0.000 0.722 152 K HN 0.380 nan 8.250 nan 0.000 0.446 153 S N 1.263 116.998 115.700 0.058 0.000 2.469 153 S HA -0.122 4.349 4.470 0.002 0.000 0.238 153 S C 1.171 175.742 174.600 -0.047 0.000 0.998 153 S CA 1.166 59.373 58.200 0.011 0.000 0.957 153 S CB -0.073 63.127 63.200 -0.001 0.000 0.764 153 S HN 0.161 nan 8.310 nan 0.000 0.514 154 D N -0.128 120.208 120.400 -0.107 0.000 2.340 154 D HA 0.218 4.859 4.640 0.002 0.000 0.220 154 D C -0.600 175.315 176.300 -0.642 0.000 1.039 154 D CA 0.438 54.210 54.000 -0.380 0.000 0.866 154 D CB 0.131 40.620 40.800 -0.519 0.000 0.913 154 D HN 0.471 nan 8.370 nan 0.000 0.523 155 Y N -0.110 120.194 120.300 0.007 0.000 2.576 155 Y HA 0.208 4.759 4.550 0.001 0.000 0.346 155 Y C 1.021 176.927 175.900 0.010 0.000 1.018 155 Y CA -1.090 57.014 58.100 0.007 0.000 1.050 155 Y CB 1.590 40.055 38.460 0.007 0.000 1.280 155 Y HN -0.359 nan 8.280 nan 0.000 0.474 156 D N 0.720 121.228 120.400 0.180 0.000 2.149 156 D HA 0.115 4.756 4.640 0.002 0.000 0.206 156 D C -0.154 176.213 176.300 0.112 0.000 0.967 156 D CA 1.409 55.474 54.000 0.110 0.000 0.848 156 D CB 0.479 41.325 40.800 0.078 0.000 0.998 156 D HN 0.287 nan 8.370 nan 0.000 0.474 157 L N 0.421 121.718 121.223 0.123 0.000 2.388 157 L HA 0.495 4.836 4.340 0.002 0.000 0.264 157 L C -0.700 176.192 176.870 0.037 0.000 0.998 157 L CA -0.698 54.191 54.840 0.082 0.000 0.817 157 L CB 3.013 45.113 42.059 0.068 0.000 1.338 157 L HN -0.261 nan 8.230 nan 0.000 0.414 158 I N 3.095 123.676 120.570 0.019 0.000 2.436 158 I HA 0.468 4.639 4.170 0.002 0.000 0.289 158 I C -0.780 175.347 176.117 0.017 0.000 1.010 158 I CA -0.361 60.908 61.300 -0.051 0.000 1.098 158 I CB 2.089 40.053 38.000 -0.059 0.000 1.266 158 I HN 0.379 nan 8.210 nan 0.000 0.434 159 I N 7.167 127.744 120.570 0.012 0.000 2.418 159 I HA 0.460 4.631 4.170 0.002 0.000 0.287 159 I C -0.492 175.659 176.117 0.057 0.000 1.008 159 I CA -0.491 60.857 61.300 0.080 0.000 1.104 159 I CB 1.817 39.903 38.000 0.145 0.000 1.264 159 I HN 0.372 nan 8.210 nan 0.000 0.438 160 I N 4.952 125.572 120.570 0.084 0.000 2.377 160 I HA 0.342 4.513 4.170 0.002 0.000 0.293 160 I C -0.676 175.494 176.117 0.089 0.000 0.987 160 I CA -0.333 61.019 61.300 0.087 0.000 1.185 160 I CB 1.793 39.858 38.000 0.107 0.000 1.341 160 I HN 0.500 nan 8.210 nan 0.000 0.455 161 D N 3.788 124.237 120.400 0.081 0.000 2.498 161 D HA 0.617 5.258 4.640 0.002 0.000 0.247 161 D C -0.693 175.655 176.300 0.079 0.000 1.070 161 D CA -0.051 53.987 54.000 0.064 0.000 0.842 161 D CB 2.103 42.923 40.800 0.033 0.000 1.361 161 D HN 0.532 nan 8.370 nan 0.000 0.484 162 T N 0.913 115.510 114.554 0.072 0.000 2.618 162 T HA 0.484 4.835 4.350 0.002 0.000 0.293 162 T C -0.754 173.970 174.700 0.039 0.000 1.093 162 T CA -0.182 61.956 62.100 0.064 0.000 1.061 162 T CB 0.259 69.197 68.868 0.116 0.000 1.498 162 T HN 0.335 nan 8.240 nan 0.000 0.494 163 V N 1.399 121.324 119.914 0.019 0.000 3.051 163 V HA 0.529 4.650 4.120 0.002 0.000 0.306 163 V C -1.706 174.424 176.094 0.060 0.000 1.083 163 V CA -0.918 61.381 62.300 -0.001 0.000 1.104 163 V CB 0.452 32.239 31.823 -0.060 0.000 1.027 163 V HN 0.806 nan 8.190 nan 0.000 0.483 164 P HA 0.139 nan 4.420 nan 0.000 0.255 164 P C 0.429 177.710 177.300 -0.031 0.000 1.248 164 P CA 0.228 63.373 63.100 0.075 0.000 0.807 164 P CB 0.212 31.930 31.700 0.030 0.000 1.150 165 T N 2.938 117.425 114.554 -0.110 0.000 2.767 165 T HA 0.372 4.723 4.350 0.002 0.000 0.284 165 T C -2.636 171.853 174.700 -0.351 0.000 0.973 165 T CA -1.645 60.301 62.100 -0.257 0.000 0.996 165 T CB 0.917 69.710 68.868 -0.125 0.000 0.927 165 T HN -0.088 nan 8.240 nan 0.000 0.456 166 P HA 0.156 nan 4.420 nan 0.000 0.261 166 P C -0.480 176.753 177.300 -0.112 0.000 1.183 166 P CA 0.212 62.996 63.100 -0.526 0.000 0.761 166 P CB 0.307 31.648 31.700 -0.598 0.000 0.785 167 S N 0.727 116.447 115.700 0.033 0.000 2.643 167 S HA 0.113 4.584 4.470 0.002 0.000 0.266 167 S C 0.502 175.078 174.600 -0.039 0.000 1.130 167 S CA -0.533 57.672 58.200 0.009 0.000 0.817 167 S CB 0.580 63.840 63.200 0.100 0.000 1.107 167 S HN 0.169 nan 8.310 nan 0.000 0.471 168 V N 0.898 120.651 119.914 -0.268 0.000 2.453 168 V HA -0.162 3.959 4.120 0.002 0.000 0.252 168 V C 1.823 177.713 176.094 -0.339 0.000 1.068 168 V CA 2.159 64.244 62.300 -0.358 0.000 1.070 168 V CB -1.241 30.261 31.823 -0.534 0.000 0.664 168 V HN 0.798 nan 8.190 nan 0.000 0.461 169 Y N 1.517 121.799 120.300 -0.031 0.000 2.114 169 Y HA -0.184 4.367 4.550 0.002 0.000 0.284 169 Y C 2.984 178.906 175.900 0.037 0.000 1.143 169 Y CA 1.986 60.066 58.100 -0.033 0.000 1.135 169 Y CB -1.729 36.698 38.460 -0.054 0.000 0.980 169 Y HN 0.472 nan 8.280 nan 0.000 0.499 170 T N -1.510 113.177 114.554 0.222 0.000 2.746 170 T HA -0.185 4.166 4.350 0.002 0.000 0.267 170 T C 1.666 176.521 174.700 0.258 0.000 1.039 170 T CA 1.667 63.918 62.100 0.250 0.000 1.142 170 T CB -0.583 68.445 68.868 0.267 0.000 0.866 170 T HN 0.222 nan 8.240 nan 0.000 0.444 171 N N 1.980 120.814 118.700 0.223 0.000 2.084 171 N HA -0.028 4.713 4.740 0.002 0.000 0.190 171 N C 1.974 177.529 175.510 0.075 0.000 1.030 171 N CA 1.126 54.290 53.050 0.189 0.000 0.849 171 N CB -0.694 37.862 38.487 0.114 0.000 1.012 171 N HN 0.511 nan 8.380 nan 0.000 0.423 172 N N 0.872 119.583 118.700 0.019 0.000 2.120 172 N HA -0.083 4.658 4.740 0.002 0.000 0.188 172 N C 1.593 177.142 175.510 0.065 0.000 1.024 172 N CA 1.230 54.280 53.050 0.001 0.000 0.852 172 N CB -0.069 38.404 38.487 -0.023 0.000 1.003 172 N HN 0.226 nan 8.380 nan 0.000 0.424 173 A N 1.369 124.256 122.820 0.112 0.000 1.898 173 A HA -0.067 4.254 4.320 0.002 0.000 0.216 173 A C 2.269 179.928 177.584 0.126 0.000 1.181 173 A CA 0.895 53.011 52.037 0.131 0.000 0.620 173 A CB -0.563 18.532 19.000 0.158 0.000 0.819 173 A HN 0.172 nan 8.150 nan 0.000 0.442 174 I N -0.469 120.191 120.570 0.149 0.000 2.252 174 I HA -0.186 3.985 4.170 0.002 0.000 0.245 174 I C 2.250 178.431 176.117 0.107 0.000 1.102 174 I CA 0.969 62.356 61.300 0.146 0.000 1.385 174 I CB -0.180 37.942 38.000 0.204 0.000 1.064 174 I HN 0.138 nan 8.210 nan 0.000 0.414 175 V N 0.889 120.860 119.914 0.096 0.000 2.626 175 V HA -0.226 3.895 4.120 0.002 0.000 0.252 175 V C 2.476 178.598 176.094 0.047 0.000 1.067 175 V CA 1.794 64.138 62.300 0.073 0.000 1.081 175 V CB -0.844 30.992 31.823 0.022 0.000 0.686 175 V HN 0.495 nan 8.190 nan 0.000 0.468 176 A N -0.996 121.854 122.820 0.049 0.000 2.123 176 A HA 0.102 4.423 4.320 0.002 0.000 0.214 176 A C 1.457 179.067 177.584 0.044 0.000 1.152 176 A CA 0.477 52.542 52.037 0.046 0.000 0.728 176 A CB -0.086 18.951 19.000 0.061 0.000 0.814 176 A HN 0.483 nan 8.150 nan 0.000 0.464 177 S N 0.203 115.930 115.700 0.046 0.000 2.617 177 S HA 0.331 4.802 4.470 0.002 0.000 0.283 177 S C 0.002 174.585 174.600 -0.028 0.000 1.189 177 S CA -0.605 57.619 58.200 0.039 0.000 1.036 177 S CB 1.275 64.517 63.200 0.071 0.000 1.014 177 S HN 0.382 nan 8.310 nan 0.000 0.522 178 D N 0.001 120.360 120.400 -0.067 0.000 2.262 178 D HA 0.101 4.742 4.640 0.002 0.000 0.212 178 D C -0.504 175.411 176.300 -0.642 0.000 0.964 178 D CA 1.316 55.119 54.000 -0.329 0.000 0.875 178 D CB 0.222 40.852 40.800 -0.283 0.000 0.996 178 D HN 0.476 nan 8.370 nan 0.000 0.497 179 Y N -0.317 120.007 120.300 0.040 0.000 2.492 179 Y HA 0.431 4.982 4.550 0.001 0.000 0.346 179 Y C -0.343 175.590 175.900 0.054 0.000 0.997 179 Y CA -1.012 57.111 58.100 0.038 0.000 1.025 179 Y CB 2.297 40.775 38.460 0.030 0.000 1.263 179 Y HN -0.415 nan 8.280 nan 0.000 0.454 180 V N 4.510 124.543 119.914 0.199 0.000 2.487 180 V HA 0.436 4.557 4.120 0.002 0.000 0.298 180 V C -0.373 175.788 176.094 0.112 0.000 1.028 180 V CA -0.914 61.474 62.300 0.146 0.000 0.860 180 V CB 1.593 33.492 31.823 0.127 0.000 0.991 180 V HN 0.681 nan 8.190 nan 0.000 0.427 181 M N 5.551 125.207 119.600 0.093 0.000 2.209 181 M HA 0.555 5.036 4.480 0.002 0.000 0.355 181 M C -0.670 175.604 176.300 -0.044 0.000 1.171 181 M CA -0.172 55.135 55.300 0.011 0.000 1.069 181 M CB 1.431 34.056 32.600 0.040 0.000 1.622 181 M HN 0.468 nan 8.290 nan 0.000 0.459 182 I N 5.699 126.189 120.570 -0.133 0.000 2.460 182 I HA 0.276 4.447 4.170 0.002 0.000 0.277 182 I C -2.231 173.777 176.117 -0.181 0.000 1.057 182 I CA -1.731 59.484 61.300 -0.141 0.000 1.179 182 I CB 1.262 39.183 38.000 -0.130 0.000 1.329 182 I HN 0.258 nan 8.210 nan 0.000 0.478 183 P HA 0.367 nan 4.420 nan 0.000 0.276 183 P C -1.151 176.036 177.300 -0.188 0.000 1.230 183 P CA -0.208 62.794 63.100 -0.163 0.000 0.776 183 P CB 0.892 32.510 31.700 -0.137 0.000 0.888 184 L N -0.318 120.810 121.223 -0.158 0.000 2.775 184 L HA 0.525 4.865 4.340 0.002 0.000 0.263 184 L C -1.162 175.682 176.870 -0.043 0.000 1.017 184 L CA -0.857 53.881 54.840 -0.171 0.000 0.891 184 L CB 1.097 42.846 42.059 -0.517 0.000 1.482 184 L HN 0.151 nan 8.230 nan 0.000 0.410 185 Q N 0.974 120.775 119.800 0.001 0.000 2.331 185 Q HA 0.642 4.983 4.340 0.002 0.000 0.257 185 Q C 0.843 176.809 176.000 -0.056 0.000 0.957 185 Q CA -0.049 55.751 55.803 -0.005 0.000 0.923 185 Q CB 2.022 30.773 28.738 0.021 0.000 1.212 185 Q HN 0.924 nan 8.270 nan 0.000 0.443 186 A N 3.464 126.233 122.820 -0.086 0.000 1.908 186 A HA -0.241 4.080 4.320 0.002 0.000 0.218 186 A C 1.856 179.401 177.584 -0.064 0.000 1.181 186 A CA 1.863 53.837 52.037 -0.105 0.000 0.627 186 A CB -0.249 18.683 19.000 -0.113 0.000 0.818 186 A HN 0.855 nan 8.150 nan 0.000 0.445 187 E N -0.042 120.130 120.200 -0.047 0.000 2.338 187 E HA -0.171 4.179 4.350 0.002 0.000 0.197 187 E C 0.819 177.410 176.600 -0.015 0.000 1.007 187 E CA 1.182 57.564 56.400 -0.030 0.000 0.849 187 E CB -0.294 29.387 29.700 -0.032 0.000 0.774 187 E HN 0.617 nan 8.360 nan 0.000 0.506 188 E N 0.515 120.711 120.200 -0.007 0.000 2.447 188 E HA 0.091 4.442 4.350 0.002 0.000 0.195 188 E C 0.031 176.653 176.600 0.037 0.000 1.028 188 E CA 0.307 56.719 56.400 0.020 0.000 0.876 188 E CB 0.429 30.152 29.700 0.040 0.000 0.885 188 E HN 0.275 nan 8.360 nan 0.000 0.500 189 E N 0.717 120.927 120.200 0.018 0.000 2.235 189 E HA 0.359 4.710 4.350 0.002 0.000 0.265 189 E C 0.018 176.625 176.600 0.012 0.000 0.940 189 E CA -0.539 55.882 56.400 0.036 0.000 0.819 189 E CB 1.836 31.539 29.700 0.005 0.000 1.206 189 E HN -0.041 nan 8.360 nan 0.000 0.409 190 S N -0.862 114.857 115.700 0.032 0.000 2.726 190 S HA 0.379 4.850 4.470 0.002 0.000 0.308 190 S C 0.909 175.522 174.600 0.022 0.000 1.115 190 S CA -0.516 57.696 58.200 0.020 0.000 0.965 190 S CB 1.298 64.517 63.200 0.032 0.000 1.145 190 S HN 0.302 nan 8.310 nan 0.000 0.532 191 T N 2.114 116.677 114.554 0.014 0.000 2.720 191 T HA -0.111 4.240 4.350 0.002 0.000 0.268 191 T C 1.579 176.313 174.700 0.058 0.000 1.037 191 T CA 1.938 64.051 62.100 0.022 0.000 1.144 191 T CB -0.733 68.140 68.868 0.008 0.000 0.864 191 T HN 0.610 nan 8.240 nan 0.000 0.444 192 N N 1.518 120.253 118.700 0.059 0.000 2.104 192 N HA -0.070 4.671 4.740 0.002 0.000 0.190 192 N C 1.807 177.384 175.510 0.112 0.000 1.024 192 N CA 0.968 54.064 53.050 0.077 0.000 0.853 192 N CB -0.638 37.887 38.487 0.063 0.000 1.008 192 N HN 0.303 nan 8.380 nan 0.000 0.424 193 N N 0.913 119.683 118.700 0.117 0.000 2.043 193 N HA -0.079 4.661 4.740 0.002 0.000 0.193 193 N C 1.873 177.531 175.510 0.246 0.000 1.037 193 N CA 0.763 53.915 53.050 0.169 0.000 0.851 193 N CB -0.437 38.154 38.487 0.174 0.000 1.027 193 N HN 0.310 nan 8.380 nan 0.000 0.422 194 I N 0.851 121.547 120.570 0.209 0.000 2.179 194 I HA -0.245 3.926 4.170 0.002 0.000 0.242 194 I C 2.162 178.454 176.117 0.291 0.000 1.088 194 I CA 0.965 62.416 61.300 0.252 0.000 1.357 194 I CB -0.177 37.851 38.000 0.047 0.000 1.051 194 I HN 0.101 nan 8.210 nan 0.000 0.409 195 Q N 0.517 120.439 119.800 0.203 0.000 2.124 195 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 195 Q C 1.858 177.965 176.000 0.179 0.000 0.977 195 Q CA 1.613 57.524 55.803 0.180 0.000 0.850 195 Q CB -0.749 28.065 28.738 0.127 0.000 0.901 195 Q HN 0.620 nan 8.270 nan 0.000 0.429 196 N N -0.469 118.345 118.700 0.190 0.000 2.120 196 N HA -0.190 4.551 4.740 0.002 0.000 0.188 196 N C 1.676 177.332 175.510 0.244 0.000 1.024 196 N CA 0.985 54.154 53.050 0.198 0.000 0.852 196 N CB -0.216 38.386 38.487 0.191 0.000 1.003 196 N HN 0.194 nan 8.380 nan 0.000 0.424 197 Y N 1.846 122.238 120.300 0.155 0.000 2.145 197 Y HA -0.136 4.415 4.550 0.002 0.000 0.286 197 Y C 1.949 177.924 175.900 0.125 0.000 1.145 197 Y CA 1.356 59.492 58.100 0.060 0.000 1.148 197 Y CB -0.363 38.110 38.460 0.022 0.000 0.981 197 Y HN 0.019 nan 8.280 nan 0.000 0.507 198 I N 0.108 120.729 120.570 0.085 0.000 2.264 198 I HA -0.348 3.823 4.170 0.002 0.000 0.248 198 I C 2.708 178.821 176.117 -0.007 0.000 1.111 198 I CA 1.670 62.975 61.300 0.009 0.000 1.382 198 I CB -0.654 37.446 38.000 0.166 0.000 1.060 198 I HN 0.404 nan 8.210 nan 0.000 0.418 199 S N 0.232 115.968 115.700 0.061 0.000 2.382 199 S HA -0.293 4.178 4.470 0.002 0.000 0.228 199 S C 2.125 176.761 174.600 0.059 0.000 1.027 199 S CA 1.077 59.314 58.200 0.061 0.000 0.991 199 S CB -0.910 62.341 63.200 0.086 0.000 0.823 199 S HN 0.555 nan 8.310 nan 0.000 0.469 200 Y N 2.070 122.338 120.300 -0.053 0.000 2.145 200 Y HA -0.006 4.545 4.550 0.002 0.000 0.286 200 Y C 2.222 178.077 175.900 -0.074 0.000 1.145 200 Y CA 1.723 59.812 58.100 -0.019 0.000 1.148 200 Y CB -0.293 38.202 38.460 0.057 0.000 0.981 200 Y HN 0.203 nan 8.280 nan 0.000 0.507 201 L N -0.363 120.870 121.223 0.016 0.000 2.012 201 L HA -0.287 4.054 4.340 0.002 0.000 0.210 201 L C 2.367 179.227 176.870 -0.017 0.000 1.073 201 L CA 1.679 56.502 54.840 -0.027 0.000 0.748 201 L CB -0.703 41.269 42.059 -0.145 0.000 0.891 201 L HN 0.323 nan 8.230 nan 0.000 0.431 202 I N 0.126 120.680 120.570 -0.027 0.000 2.163 202 I HA -0.346 3.825 4.170 0.002 0.000 0.243 202 I C 2.275 178.362 176.117 -0.050 0.000 1.085 202 I CA 1.738 63.022 61.300 -0.027 0.000 1.347 202 I CB -0.358 37.634 38.000 -0.012 0.000 1.044 202 I HN 0.344 nan 8.210 nan 0.000 0.408 203 D N 1.117 121.477 120.400 -0.067 0.000 2.126 203 D HA -0.225 4.416 4.640 0.002 0.000 0.190 203 D C 2.156 178.389 176.300 -0.113 0.000 1.001 203 D CA 1.733 55.671 54.000 -0.104 0.000 0.841 203 D CB -0.104 40.605 40.800 -0.151 0.000 0.949 203 D HN 0.267 nan 8.370 nan 0.000 0.446 204 L N -0.226 120.959 121.223 -0.063 0.000 2.109 204 L HA -0.077 4.264 4.340 0.002 0.000 0.207 204 L C 2.740 179.599 176.870 -0.018 0.000 1.086 204 L CA 0.827 55.675 54.840 0.013 0.000 0.760 204 L CB -0.633 41.505 42.059 0.132 0.000 0.910 204 L HN 0.243 nan 8.230 nan 0.000 0.437 205 Q N 0.804 120.592 119.800 -0.020 0.000 2.030 205 Q HA -0.262 4.079 4.340 0.002 0.000 0.204 205 Q C 1.974 177.933 176.000 -0.067 0.000 0.986 205 Q CA 1.992 57.780 55.803 -0.024 0.000 0.843 205 Q CB 0.003 28.727 28.738 -0.024 0.000 0.904 205 Q HN 0.528 nan 8.270 nan 0.000 0.420 206 E N -0.127 120.012 120.200 -0.100 0.000 2.110 206 E HA -0.210 4.141 4.350 0.002 0.000 0.193 206 E C 2.191 178.672 176.600 -0.198 0.000 0.988 206 E CA 1.278 57.607 56.400 -0.119 0.000 0.804 206 E CB 0.032 29.669 29.700 -0.105 0.000 0.745 206 E HN 0.511 nan 8.360 nan 0.000 0.458 207 Q N -0.872 118.705 119.800 -0.372 0.000 2.096 207 Q HA -0.050 4.291 4.340 0.002 0.000 0.197 207 Q C 1.048 176.671 176.000 -0.627 0.000 0.964 207 Q CA 1.057 56.428 55.803 -0.720 0.000 0.838 207 Q CB 0.240 28.118 28.738 -1.434 0.000 0.906 207 Q HN 0.275 nan 8.270 nan 0.000 0.444 208 F N -1.880 118.062 119.950 -0.013 0.000 2.880 208 F HA 0.291 4.819 4.527 0.002 0.000 0.346 208 F C 0.281 176.065 175.800 -0.027 0.000 1.054 208 F CA -0.482 57.501 58.000 -0.028 0.000 1.151 208 F CB 0.691 39.657 39.000 -0.056 0.000 1.066 208 F HN -0.092 nan 8.300 nan 0.000 0.566 209 N N 0.715 119.477 118.700 0.104 0.000 2.679 209 N HA 0.210 4.951 4.740 0.002 0.000 0.240 209 N C -2.308 173.204 175.510 0.004 0.000 1.537 209 N CA -1.396 51.688 53.050 0.056 0.000 0.793 209 N CB 0.820 39.348 38.487 0.069 0.000 1.391 209 N HN -0.198 nan 8.380 nan 0.000 0.524 210 P HA 0.021 nan 4.420 nan 0.000 0.222 210 P C 1.205 178.486 177.300 -0.031 0.000 1.147 210 P CA 0.822 63.908 63.100 -0.023 0.000 0.790 210 P CB 0.132 31.821 31.700 -0.020 0.000 0.780 211 G N -0.201 108.575 108.800 -0.041 0.000 2.813 211 G HA2 -0.014 3.947 3.960 0.002 0.000 0.209 211 G HA3 -0.014 3.947 3.960 0.002 0.000 0.209 211 G C 0.496 175.324 174.900 -0.119 0.000 1.150 211 G CA -0.241 44.818 45.100 -0.069 0.000 0.785 211 G HN 0.237 nan 8.290 nan 0.000 0.535 212 L N 1.614 122.778 121.223 -0.099 0.000 2.640 212 L HA 0.147 4.488 4.340 0.002 0.000 0.280 212 L C -0.888 175.914 176.870 -0.112 0.000 1.229 212 L CA 0.238 55.006 54.840 -0.120 0.000 0.919 212 L CB 0.448 42.478 42.059 -0.050 0.000 1.168 212 L HN -0.075 nan 8.230 nan 0.000 0.496 213 D N 5.278 125.578 120.400 -0.167 0.000 2.481 213 D HA 0.291 4.932 4.640 0.002 0.000 0.244 213 D C -0.495 175.843 176.300 0.064 0.000 1.057 213 D CA -0.394 53.586 54.000 -0.033 0.000 0.848 213 D CB 1.998 42.819 40.800 0.034 0.000 1.388 213 D HN 0.576 nan 8.370 nan 0.000 0.475 214 M N 3.174 122.806 119.600 0.052 0.000 2.146 214 M HA 0.204 4.685 4.480 0.002 0.000 0.352 214 M C 1.164 177.501 176.300 0.061 0.000 1.343 214 M CA -0.230 55.085 55.300 0.025 0.000 1.115 214 M CB 0.767 33.324 32.600 -0.072 0.000 1.657 214 M HN 0.423 nan 8.290 nan 0.000 0.471 215 I N 2.696 123.331 120.570 0.109 0.000 2.286 215 I HA 0.075 4.246 4.170 0.002 0.000 0.245 215 I C 1.184 177.373 176.117 0.119 0.000 1.104 215 I CA 0.829 62.206 61.300 0.130 0.000 1.397 215 I CB -0.175 37.939 38.000 0.191 0.000 1.072 215 I HN 0.842 nan 8.210 nan 0.000 0.417 216 G N -0.534 108.290 108.800 0.039 0.000 2.356 216 G HA2 0.200 4.161 3.960 0.002 0.000 0.300 216 G HA3 0.200 4.161 3.960 0.002 0.000 0.300 216 G C -1.465 173.272 174.900 -0.270 0.000 1.331 216 G CA -0.985 44.076 45.100 -0.064 0.000 0.905 216 G HN -0.117 nan 8.290 nan 0.000 0.587 217 F N 0.000 119.976 119.950 0.043 0.000 2.404 217 F HA 0.567 5.095 4.527 0.001 0.000 0.345 217 F C 0.702 176.393 175.800 -0.182 0.000 1.110 217 F CA -0.744 57.168 58.000 -0.146 0.000 1.130 217 F CB 2.111 40.971 39.000 -0.234 0.000 1.129 217 F HN 0.200 nan 8.300 nan 0.000 0.500 218 V N 4.849 124.659 119.914 -0.173 0.000 2.293 218 V HA 0.303 4.423 4.120 0.002 0.000 0.275 218 V C -2.307 173.724 176.094 -0.105 0.000 1.021 218 V CA -2.132 59.996 62.300 -0.287 0.000 0.815 218 V CB 0.784 32.303 31.823 -0.507 0.000 1.025 218 V HN 0.510 nan 8.190 nan 0.000 0.448 219 P HA 0.079 nan 4.420 nan 0.000 0.268 219 P C -1.114 176.235 177.300 0.081 0.000 1.204 219 P CA 0.098 63.192 63.100 -0.009 0.000 0.768 219 P CB 0.236 31.923 31.700 -0.022 0.000 0.842 220 Y N 4.280 124.537 120.300 -0.072 0.000 2.328 220 Y HA 0.507 5.058 4.550 0.002 0.000 0.337 220 Y C -1.410 174.466 175.900 -0.041 0.000 0.966 220 Y CA -1.392 56.675 58.100 -0.054 0.000 1.136 220 Y CB 0.768 39.199 38.460 -0.048 0.000 1.170 220 Y HN 0.133 nan 8.280 nan 0.000 0.470 221 L N 7.277 128.321 121.223 -0.298 0.000 2.295 221 L HA 0.301 4.642 4.340 0.002 0.000 0.281 221 L C 0.913 177.467 176.870 -0.527 0.000 1.018 221 L CA -0.358 54.286 54.840 -0.327 0.000 0.841 221 L CB 1.475 43.453 42.059 -0.134 0.000 1.218 221 L HN 0.681 nan 8.230 nan 0.000 0.424 222 V N -1.555 118.020 119.914 -0.565 0.000 2.951 222 V HA 0.192 4.313 4.120 0.002 0.000 0.255 222 V C 0.270 176.222 176.094 -0.237 0.000 1.088 222 V CA 0.707 62.719 62.300 -0.480 0.000 1.109 222 V CB 0.010 31.604 31.823 -0.383 0.000 0.724 222 V HN 0.730 nan 8.190 nan 0.000 0.471 223 D N 0.503 120.793 120.400 -0.184 0.000 2.575 223 D HA 0.283 4.924 4.640 0.002 0.000 0.250 223 D C 1.029 177.273 176.300 -0.094 0.000 1.279 223 D CA 0.446 54.376 54.000 -0.116 0.000 0.925 223 D CB 2.012 42.757 40.800 -0.090 0.000 1.261 223 D HN 0.284 nan 8.370 nan 0.000 0.567 224 T N -0.242 114.264 114.554 -0.080 0.000 3.035 224 T HA -0.025 4.326 4.350 0.002 0.000 0.268 224 T C 0.502 175.176 174.700 -0.043 0.000 1.109 224 T CA 0.592 62.658 62.100 -0.058 0.000 1.119 224 T CB 0.145 68.982 68.868 -0.053 0.000 0.900 224 T HN 0.234 nan 8.240 nan 0.000 0.503 225 D N 1.402 121.776 120.400 -0.044 0.000 2.525 225 D HA 0.241 4.882 4.640 0.002 0.000 0.229 225 D C -0.257 176.024 176.300 -0.032 0.000 1.202 225 D CA 0.001 53.980 54.000 -0.034 0.000 0.828 225 D CB 0.629 41.410 40.800 -0.033 0.000 1.008 225 D HN 0.360 nan 8.370 nan 0.000 0.493 226 S N 0.119 115.797 115.700 -0.036 0.000 2.433 226 S HA 0.507 4.978 4.470 0.002 0.000 0.310 226 S C 1.161 175.747 174.600 -0.025 0.000 1.097 226 S CA -0.518 57.663 58.200 -0.033 0.000 1.103 226 S CB 1.478 64.652 63.200 -0.043 0.000 0.992 226 S HN 0.151 nan 8.310 nan 0.000 0.469 227 A N 4.051 126.859 122.820 -0.019 0.000 1.898 227 A HA -0.021 4.300 4.320 0.002 0.000 0.216 227 A C 2.261 179.839 177.584 -0.011 0.000 1.181 227 A CA 2.227 54.257 52.037 -0.012 0.000 0.620 227 A CB -1.397 17.596 19.000 -0.010 0.000 0.819 227 A HN 0.831 nan 8.150 nan 0.000 0.442 228 T N -0.716 113.829 114.554 -0.015 0.000 2.777 228 T HA -0.062 4.289 4.350 0.002 0.000 0.266 228 T C 1.812 176.501 174.700 -0.017 0.000 1.040 228 T CA 1.415 63.507 62.100 -0.014 0.000 1.141 228 T CB -0.465 68.394 68.868 -0.015 0.000 0.868 228 T HN 0.366 nan 8.240 nan 0.000 0.444 229 I N 0.472 121.027 120.570 -0.026 0.000 2.163 229 I HA -0.180 3.991 4.170 0.002 0.000 0.243 229 I C 2.808 178.915 176.117 -0.017 0.000 1.085 229 I CA 1.582 62.861 61.300 -0.034 0.000 1.347 229 I CB -0.345 37.621 38.000 -0.056 0.000 1.044 229 I HN 0.284 nan 8.210 nan 0.000 0.408 230 K N 0.191 120.586 120.400 -0.009 0.000 2.032 230 K HA -0.217 4.104 4.320 0.002 0.000 0.209 230 K C 2.358 178.973 176.600 0.025 0.000 1.048 230 K CA 1.954 58.248 56.287 0.012 0.000 0.927 230 K CB -0.266 32.238 32.500 0.007 0.000 0.712 230 K HN 0.203 nan 8.250 nan 0.000 0.441 231 S N 0.850 116.558 115.700 0.013 0.000 2.387 231 S HA -0.081 4.390 4.470 0.002 0.000 0.226 231 S C 1.702 176.314 174.600 0.019 0.000 1.026 231 S CA 0.953 59.164 58.200 0.018 0.000 0.972 231 S CB -0.146 63.059 63.200 0.008 0.000 0.814 231 S HN 0.250 nan 8.310 nan 0.000 0.477 232 N N 1.163 119.866 118.700 0.005 0.000 2.188 232 N HA -0.070 4.671 4.740 0.002 0.000 0.184 232 N C 1.714 177.221 175.510 -0.005 0.000 1.018 232 N CA 1.224 54.270 53.050 -0.006 0.000 0.858 232 N CB -0.500 37.975 38.487 -0.021 0.000 0.989 232 N HN 0.351 nan 8.380 nan 0.000 0.426 233 L N 2.314 123.543 121.223 0.010 0.000 2.017 233 L HA -0.129 4.212 4.340 0.002 0.000 0.208 233 L C 1.940 178.895 176.870 0.141 0.000 1.073 233 L CA 1.686 56.543 54.840 0.029 0.000 0.745 233 L CB -0.726 41.374 42.059 0.069 0.000 0.894 233 L HN 0.107 nan 8.230 nan 0.000 0.432 234 E N -0.764 119.533 120.200 0.163 0.000 2.097 234 E HA -0.312 4.039 4.350 0.002 0.000 0.196 234 E C 2.060 178.753 176.600 0.154 0.000 1.000 234 E CA 1.495 58.007 56.400 0.187 0.000 0.804 234 E CB -0.110 29.646 29.700 0.094 0.000 0.740 234 E HN 0.486 nan 8.360 nan 0.000 0.454 235 E N 0.771 121.018 120.200 0.079 0.000 2.106 235 E HA -0.158 4.192 4.350 0.002 0.000 0.192 235 E C 1.853 178.475 176.600 0.038 0.000 0.984 235 E CA 0.481 56.908 56.400 0.046 0.000 0.806 235 E CB -0.148 29.560 29.700 0.014 0.000 0.750 235 E HN 0.135 nan 8.360 nan 0.000 0.458 236 L N -0.339 120.890 121.223 0.011 0.000 2.017 236 L HA -0.144 4.197 4.340 0.002 0.000 0.208 236 L C 1.855 178.765 176.870 0.066 0.000 1.073 236 L CA 1.753 56.581 54.840 -0.019 0.000 0.745 236 L CB -0.812 41.149 42.059 -0.162 0.000 0.894 236 L HN 0.197 nan 8.230 nan 0.000 0.432 237 Y N 0.312 120.662 120.300 0.083 0.000 2.165 237 Y HA -0.278 4.273 4.550 0.002 0.000 0.286 237 Y C 2.557 178.506 175.900 0.082 0.000 1.155 237 Y CA 1.850 60.010 58.100 0.100 0.000 1.164 237 Y CB -0.497 38.004 38.460 0.069 0.000 0.978 237 Y HN 0.193 nan 8.280 nan 0.000 0.513 238 K N -0.182 120.339 120.400 0.200 0.000 2.032 238 K HA -0.288 4.033 4.320 0.002 0.000 0.209 238 K C 2.164 178.787 176.600 0.038 0.000 1.048 238 K CA 1.756 58.102 56.287 0.099 0.000 0.927 238 K CB -0.341 32.194 32.500 0.060 0.000 0.712 238 K HN 0.385 nan 8.250 nan 0.000 0.441 239 Q N -0.039 119.750 119.800 -0.020 0.000 2.234 239 Q HA -0.163 4.178 4.340 0.002 0.000 0.206 239 Q C 0.525 176.318 176.000 -0.346 0.000 0.980 239 Q CA 1.223 56.909 55.803 -0.194 0.000 0.869 239 Q CB 0.211 28.786 28.738 -0.270 0.000 0.912 239 Q HN 0.425 nan 8.270 nan 0.000 0.436 240 H N -1.146 117.967 119.070 0.071 0.000 2.467 240 H HA 0.096 4.653 4.556 0.002 0.000 0.275 240 H C 0.813 176.214 175.328 0.122 0.000 1.131 240 H CA -0.057 56.055 56.048 0.107 0.000 0.989 240 H CB 0.817 30.660 29.762 0.136 0.000 1.696 240 H HN 0.078 nan 8.280 nan 0.000 0.574 241 K N 1.247 121.734 120.400 0.146 0.000 2.026 241 K HA -0.134 4.187 4.320 0.002 0.000 0.208 241 K C 1.741 178.407 176.600 0.109 0.000 1.048 241 K CA 1.513 57.875 56.287 0.124 0.000 0.929 241 K CB 0.442 32.987 32.500 0.075 0.000 0.713 241 K HN 0.093 nan 8.250 nan 0.000 0.439 242 E N 0.732 120.987 120.200 0.092 0.000 2.051 242 E HA -0.124 4.227 4.350 0.002 0.000 0.189 242 E C 1.628 178.286 176.600 0.097 0.000 0.979 242 E CA 1.550 57.997 56.400 0.078 0.000 0.803 242 E CB -0.410 29.324 29.700 0.057 0.000 0.761 242 E HN 0.695 nan 8.360 nan 0.000 0.451 243 D N -0.346 120.138 120.400 0.139 0.000 2.347 243 D HA -0.119 4.522 4.640 0.002 0.000 0.215 243 D C 0.544 176.927 176.300 0.139 0.000 0.976 243 D CA 0.602 54.690 54.000 0.147 0.000 0.884 243 D CB -0.411 40.509 40.800 0.201 0.000 0.915 243 D HN 0.013 nan 8.370 nan 0.000 0.526 244 N N -1.036 117.763 118.700 0.165 0.000 2.714 244 N HA -0.202 4.539 4.740 0.002 0.000 0.250 244 N C 0.363 175.954 175.510 0.134 0.000 1.117 244 N CA 0.614 53.752 53.050 0.146 0.000 0.719 244 N CB -1.560 36.976 38.487 0.081 0.000 1.081 244 N HN 0.392 nan 8.380 nan 0.000 0.557 245 L N -1.204 120.118 121.223 0.165 0.000 2.376 245 L HA 0.038 4.379 4.340 0.002 0.000 0.219 245 L C 0.446 177.428 176.870 0.187 0.000 1.133 245 L CA 0.492 55.388 54.840 0.094 0.000 0.816 245 L CB -0.021 42.046 42.059 0.013 0.000 0.933 245 L HN 0.070 nan 8.230 nan 0.000 0.449 246 V N 0.517 120.567 119.914 0.226 0.000 2.488 246 V HA 0.044 4.165 4.120 0.002 0.000 0.277 246 V C 0.289 176.567 176.094 0.307 0.000 1.046 246 V CA -0.601 61.815 62.300 0.192 0.000 0.986 246 V CB 0.412 32.112 31.823 -0.205 0.000 0.989 246 V HN -0.079 nan 8.190 nan 0.000 0.475 247 F N 3.622 123.625 119.950 0.089 0.000 2.607 247 F HA 0.089 4.617 4.527 0.002 0.000 0.374 247 F C 1.625 177.575 175.800 0.250 0.000 1.104 247 F CA 0.208 58.287 58.000 0.133 0.000 1.296 247 F CB 0.601 39.662 39.000 0.101 0.000 1.085 247 F HN 0.539 nan 8.300 nan 0.000 0.584 248 Q N 1.474 121.443 119.800 0.282 0.000 2.187 248 Q HA -0.036 4.305 4.340 0.002 0.000 0.199 248 Q C -0.003 176.142 176.000 0.242 0.000 0.957 248 Q CA 0.907 56.859 55.803 0.249 0.000 0.857 248 Q CB -0.111 28.683 28.738 0.092 0.000 0.929 248 Q HN 0.554 nan 8.270 nan 0.000 0.453 249 N N 1.506 120.365 118.700 0.265 0.000 2.426 249 N HA 0.287 5.028 4.740 0.002 0.000 0.275 249 N C 0.080 175.761 175.510 0.284 0.000 1.019 249 N CA -0.046 53.154 53.050 0.250 0.000 0.941 249 N CB 1.619 40.254 38.487 0.246 0.000 1.123 249 N HN 0.185 nan 8.380 nan 0.000 0.486 250 I N -1.463 119.219 120.570 0.187 0.000 3.170 250 I HA 0.573 4.744 4.170 0.002 0.000 0.312 250 I C -0.812 175.339 176.117 0.056 0.000 1.085 250 I CA -0.952 60.430 61.300 0.137 0.000 0.999 250 I CB 1.841 39.926 38.000 0.142 0.000 1.233 250 I HN 0.100 nan 8.210 nan 0.000 0.467 251 I N 2.579 123.175 120.570 0.044 0.000 2.339 251 I HA 0.424 4.595 4.170 0.002 0.000 0.290 251 I C -0.159 176.033 176.117 0.124 0.000 0.994 251 I CA -0.418 60.886 61.300 0.007 0.000 1.191 251 I CB 1.167 39.156 38.000 -0.019 0.000 1.343 251 I HN 0.656 nan 8.210 nan 0.000 0.458 252 K N 5.359 125.785 120.400 0.043 0.000 2.164 252 K HA 0.445 4.766 4.320 0.002 0.000 0.258 252 K C 0.140 176.788 176.600 0.080 0.000 0.951 252 K CA -0.919 55.380 56.287 0.020 0.000 0.844 252 K CB 2.118 34.602 32.500 -0.026 0.000 1.099 252 K HN 0.422 nan 8.250 nan 0.000 0.435 253 R N 1.437 121.946 120.500 0.015 0.000 2.538 253 R HA 0.008 4.349 4.340 0.002 0.000 0.282 253 R C -0.694 175.605 176.300 -0.001 0.000 1.009 253 R CA 0.575 56.720 56.100 0.075 0.000 1.063 253 R CB 0.485 30.756 30.300 -0.049 0.000 0.945 253 R HN 0.557 nan 8.270 nan 0.000 0.414 254 S N 2.537 118.234 115.700 -0.003 0.000 2.571 254 S HA 0.191 4.662 4.470 0.002 0.000 0.284 254 S C 0.518 175.040 174.600 -0.129 0.000 1.128 254 S CA -0.876 57.266 58.200 -0.097 0.000 0.970 254 S CB 1.487 64.613 63.200 -0.123 0.000 1.039 254 S HN 0.782 nan 8.310 nan 0.000 0.485 255 N N 2.281 120.885 118.700 -0.161 0.000 2.272 255 N HA -0.136 4.605 4.740 0.002 0.000 0.185 255 N C 1.470 176.840 175.510 -0.234 0.000 1.014 255 N CA 0.889 53.841 53.050 -0.162 0.000 0.870 255 N CB -0.075 38.324 38.487 -0.147 0.000 0.975 255 N HN 0.519 nan 8.380 nan 0.000 0.433 256 K N 1.431 121.626 120.400 -0.342 0.000 2.103 256 K HA -0.042 4.279 4.320 0.002 0.000 0.207 256 K C 1.761 177.887 176.600 -0.790 0.000 1.048 256 K CA 0.838 56.775 56.287 -0.584 0.000 0.930 256 K CB -0.401 31.676 32.500 -0.706 0.000 0.716 256 K HN -0.089 nan 8.250 nan 0.000 0.444 257 V N 0.285 119.890 119.914 -0.514 0.000 2.427 257 V HA -0.194 3.927 4.120 0.002 0.000 0.248 257 V C 2.367 178.393 176.094 -0.114 0.000 1.051 257 V CA 1.939 64.078 62.300 -0.268 0.000 1.048 257 V CB -0.597 31.206 31.823 -0.033 0.000 0.666 257 V HN 0.487 nan 8.190 nan 0.000 0.456 258 S N -0.337 115.290 115.700 -0.122 0.000 2.368 258 S HA -0.222 4.249 4.470 0.002 0.000 0.225 258 S C 2.108 176.677 174.600 -0.052 0.000 1.030 258 S CA 2.327 60.489 58.200 -0.062 0.000 0.999 258 S CB -0.357 62.807 63.200 -0.060 0.000 0.844 258 S HN 0.702 nan 8.310 nan 0.000 0.459 259 T N 0.962 115.447 114.554 -0.117 0.000 2.708 259 T HA -0.106 4.245 4.350 0.002 0.000 0.266 259 T C 1.324 176.073 174.700 0.081 0.000 1.037 259 T CA 1.380 63.443 62.100 -0.061 0.000 1.146 259 T CB -0.423 68.369 68.868 -0.127 0.000 0.865 259 T HN 0.542 nan 8.240 nan 0.000 0.435 260 W N 1.767 123.029 121.300 -0.063 0.000 2.374 260 W HA 0.054 4.715 4.660 0.001 0.000 0.288 260 W C 2.719 179.189 176.519 -0.081 0.000 1.218 260 W CA 0.056 57.345 57.345 -0.093 0.000 1.245 260 W CB -1.467 27.913 29.460 -0.132 0.000 1.126 260 W HN 0.243 nan 8.180 nan 0.000 0.545 261 S N -0.080 115.717 115.700 0.162 0.000 2.423 261 S HA -0.119 4.352 4.470 0.002 0.000 0.231 261 S C 1.693 176.323 174.600 0.050 0.000 1.014 261 S CA 1.260 59.506 58.200 0.077 0.000 0.965 261 S CB -0.031 63.196 63.200 0.046 0.000 0.785 261 S HN 0.302 nan 8.310 nan 0.000 0.495 262 K N 1.102 121.533 120.400 0.050 0.000 2.099 262 K HA 0.162 4.483 4.320 0.002 0.000 0.203 262 K C 1.364 177.986 176.600 0.036 0.000 1.047 262 K CA 0.973 57.280 56.287 0.033 0.000 0.963 262 K CB -0.043 32.471 32.500 0.023 0.000 0.759 262 K HN 0.303 nan 8.250 nan 0.000 0.451 263 N N -0.576 118.157 118.700 0.055 0.000 2.250 263 N HA 0.110 4.851 4.740 0.002 0.000 0.190 263 N C -0.199 175.327 175.510 0.025 0.000 1.116 263 N CA 0.067 53.145 53.050 0.046 0.000 0.881 263 N CB 1.361 39.887 38.487 0.066 0.000 1.006 263 N HN 0.185 nan 8.380 nan 0.000 0.491 264 G N 1.270 110.083 108.800 0.020 0.000 2.619 264 G HA2 -0.154 3.807 3.960 0.002 0.000 0.686 264 G HA3 -0.154 3.807 3.960 0.002 0.000 0.686 264 G C -0.840 173.973 174.900 -0.146 0.000 1.256 264 G CA -0.978 44.079 45.100 -0.072 0.000 0.826 264 G HN 0.067 nan 8.290 nan 0.000 0.619 265 I N 1.733 122.047 120.570 -0.427 0.000 2.496 265 I HA 0.465 4.636 4.170 0.002 0.000 0.285 265 I C 1.308 177.043 176.117 -0.637 0.000 1.080 265 I CA 0.529 61.235 61.300 -0.990 0.000 1.404 265 I CB 1.175 38.333 38.000 -1.404 0.000 1.403 265 I HN 0.851 nan 8.210 nan 0.000 0.539 266 T N 0.903 115.122 114.554 -0.557 0.000 2.907 266 T HA 0.467 4.818 4.350 0.002 0.000 0.290 266 T C 0.164 174.808 174.700 -0.093 0.000 1.066 266 T CA -0.772 61.236 62.100 -0.154 0.000 1.012 266 T CB 2.191 71.036 68.868 -0.038 0.000 1.184 266 T HN 0.614 nan 8.240 nan 0.000 0.522 267 E N -0.575 119.661 120.200 0.060 0.000 2.514 267 E HA 0.010 4.361 4.350 0.002 0.000 0.215 267 E C 1.207 177.875 176.600 0.114 0.000 0.946 267 E CA -0.092 56.370 56.400 0.104 0.000 1.038 267 E CB 0.169 29.950 29.700 0.135 0.000 1.069 267 E HN 0.821 nan 8.360 nan 0.000 0.503 268 H N 0.619 119.734 119.070 0.074 0.000 2.539 268 H HA 0.298 4.855 4.556 0.002 0.000 0.269 268 H C 0.281 175.646 175.328 0.062 0.000 0.980 268 H CA -0.077 56.005 56.048 0.058 0.000 1.152 268 H CB 0.244 30.029 29.762 0.039 0.000 1.407 268 H HN -0.121 nan 8.280 nan 0.000 0.564 269 K N 0.883 121.130 120.400 -0.256 0.000 2.139 269 K HA 0.395 4.716 4.320 0.002 0.000 0.243 269 K C 0.360 176.943 176.600 -0.028 0.000 0.983 269 K CA -0.700 55.498 56.287 -0.149 0.000 0.890 269 K CB 1.427 33.823 32.500 -0.175 0.000 1.090 269 K HN 0.204 nan 8.250 nan 0.000 0.445 270 G N 0.401 109.188 108.800 -0.023 0.000 2.353 270 G HA2 -0.013 3.948 3.960 0.002 0.000 0.239 270 G HA3 -0.013 3.948 3.960 0.002 0.000 0.239 270 G C -0.366 174.559 174.900 0.041 0.000 1.295 270 G CA 0.361 45.425 45.100 -0.061 0.000 0.884 270 G HN 0.769 nan 8.290 nan 0.000 0.537 271 Y N -0.154 120.151 120.300 0.009 0.000 4.782 271 Y HA -0.273 4.277 4.550 0.001 0.000 0.273 271 Y C 1.921 177.854 175.900 0.054 0.000 0.984 271 Y CA 1.395 59.499 58.100 0.007 0.000 1.897 271 Y CB -1.480 36.953 38.460 -0.044 0.000 1.230 271 Y HN 0.623 nan 8.280 nan 0.000 0.470 272 D N 0.428 120.955 120.400 0.213 0.000 2.106 272 D HA -0.164 4.477 4.640 0.002 0.000 0.191 272 D C 1.874 178.397 176.300 0.372 0.000 0.997 272 D CA 2.081 56.306 54.000 0.376 0.000 0.834 272 D CB -0.193 40.785 40.800 0.297 0.000 0.956 272 D HN 0.552 nan 8.370 nan 0.000 0.448 273 K N 0.295 120.829 120.400 0.225 0.000 2.155 273 K HA -0.066 4.255 4.320 0.002 0.000 0.203 273 K C 2.053 178.779 176.600 0.210 0.000 1.052 273 K CA 0.556 56.962 56.287 0.198 0.000 0.948 273 K CB 0.093 32.670 32.500 0.128 0.000 0.728 273 K HN 0.026 nan 8.250 nan 0.000 0.448 274 K N 1.042 121.563 120.400 0.202 0.000 2.057 274 K HA -0.101 4.220 4.320 0.002 0.000 0.206 274 K C 1.874 178.610 176.600 0.227 0.000 1.050 274 K CA 1.041 57.451 56.287 0.204 0.000 0.935 274 K CB 0.157 32.805 32.500 0.246 0.000 0.715 274 K HN -0.082 nan 8.250 nan 0.000 0.439 275 V N 1.726 121.796 119.914 0.260 0.000 2.453 275 V HA -0.210 3.911 4.120 0.002 0.000 0.247 275 V C 2.293 178.683 176.094 0.494 0.000 1.048 275 V CA 1.306 63.767 62.300 0.268 0.000 1.049 275 V CB -0.344 31.508 31.823 0.049 0.000 0.672 275 V HN 0.297 nan 8.190 nan 0.000 0.457 276 L N 1.021 122.584 121.223 0.568 0.000 2.042 276 L HA -0.211 4.130 4.340 0.002 0.000 0.210 276 L C 2.770 179.871 176.870 0.386 0.000 1.076 276 L CA 2.036 57.161 54.840 0.476 0.000 0.749 276 L CB -0.718 41.528 42.059 0.311 0.000 0.893 276 L HN 0.580 nan 8.230 nan 0.000 0.432 277 S N -0.566 115.311 115.700 0.295 0.000 2.402 277 S HA -0.279 4.192 4.470 0.002 0.000 0.229 277 S C 2.021 176.763 174.600 0.236 0.000 1.021 277 S CA 1.249 59.595 58.200 0.244 0.000 0.974 277 S CB -0.496 62.811 63.200 0.177 0.000 0.800 277 S HN 0.416 nan 8.310 nan 0.000 0.484 278 M N 0.178 119.896 119.600 0.197 0.000 2.082 278 M HA -0.171 4.310 4.480 0.002 0.000 0.258 278 M C 1.860 178.213 176.300 0.089 0.000 1.069 278 M CA 1.927 57.280 55.300 0.088 0.000 1.102 278 M CB -0.346 32.235 32.600 -0.031 0.000 1.336 278 M HN 0.406 nan 8.290 nan 0.000 0.404 279 Y N -0.037 120.427 120.300 0.273 0.000 2.200 279 Y HA -0.213 4.338 4.550 0.002 0.000 0.290 279 Y C 2.538 178.682 175.900 0.408 0.000 1.137 279 Y CA 1.863 60.157 58.100 0.324 0.000 1.163 279 Y CB -0.396 38.238 38.460 0.290 0.000 0.988 279 Y HN 0.265 nan 8.280 nan 0.000 0.518 280 K N 0.345 121.047 120.400 0.503 0.000 2.063 280 K HA -0.211 4.110 4.320 0.002 0.000 0.208 280 K C 1.670 178.619 176.600 0.582 0.000 1.048 280 K CA 1.760 58.362 56.287 0.525 0.000 0.928 280 K CB -0.077 32.687 32.500 0.440 0.000 0.713 280 K HN 0.221 nan 8.250 nan 0.000 0.442 281 N N 0.208 119.156 118.700 0.413 0.000 2.188 281 N HA -0.128 4.613 4.740 0.002 0.000 0.184 281 N C 1.722 177.457 175.510 0.374 0.000 1.018 281 N CA 1.099 54.355 53.050 0.344 0.000 0.858 281 N CB -0.251 38.371 38.487 0.225 0.000 0.989 281 N HN 0.009 nan 8.380 nan 0.000 0.426 282 V N 0.963 121.123 119.914 0.410 0.000 2.358 282 V HA -0.192 3.929 4.120 0.002 0.000 0.246 282 V C 1.997 178.386 176.094 0.491 0.000 1.047 282 V CA 1.226 63.826 62.300 0.500 0.000 1.035 282 V CB -0.665 31.421 31.823 0.437 0.000 0.658 282 V HN 0.158 nan 8.190 nan 0.000 0.452 283 F N 0.529 120.641 119.950 0.270 0.000 2.069 283 F HA -0.218 4.311 4.527 0.002 0.000 0.298 283 F C 2.036 177.711 175.800 -0.208 0.000 1.113 283 F CA 1.820 59.709 58.000 -0.185 0.000 1.214 283 F CB -0.472 38.370 39.000 -0.263 0.000 0.978 283 F HN 0.133 nan 8.300 nan 0.000 0.474 284 F N 0.808 120.788 119.950 0.050 0.000 2.186 284 F HA -0.114 4.414 4.527 0.001 0.000 0.299 284 F C 2.578 178.299 175.800 -0.132 0.000 1.090 284 F CA 1.709 59.659 58.000 -0.082 0.000 1.307 284 F CB -0.848 38.196 39.000 0.073 0.000 1.019 284 F HN 0.099 nan 8.300 nan 0.000 0.489 285 E N 0.363 120.628 120.200 0.108 0.000 2.077 285 E HA -0.285 4.066 4.350 0.002 0.000 0.193 285 E C 2.316 178.786 176.600 -0.218 0.000 0.989 285 E CA 1.396 57.752 56.400 -0.073 0.000 0.800 285 E CB -0.210 29.431 29.700 -0.098 0.000 0.746 285 E HN 0.427 nan 8.360 nan 0.000 0.452 286 M N 0.486 120.056 119.600 -0.050 0.000 2.080 286 M HA -0.213 4.268 4.480 0.002 0.000 0.260 286 M C 2.074 178.187 176.300 -0.313 0.000 1.068 286 M CA 1.546 56.803 55.300 -0.070 0.000 1.109 286 M CB -0.093 32.467 32.600 -0.068 0.000 1.342 286 M HN 0.226 nan 8.290 nan 0.000 0.405 287 L N -0.080 120.855 121.223 -0.481 0.000 2.042 287 L HA -0.236 4.105 4.340 0.002 0.000 0.210 287 L C 2.317 179.029 176.870 -0.264 0.000 1.076 287 L CA 1.632 56.204 54.840 -0.446 0.000 0.749 287 L CB -0.946 40.777 42.059 -0.560 0.000 0.893 287 L HN 0.413 nan 8.230 nan 0.000 0.432 288 E N -0.005 120.082 120.200 -0.188 0.000 2.058 288 E HA -0.243 4.108 4.350 0.002 0.000 0.194 288 E C 2.361 178.862 176.600 -0.164 0.000 0.997 288 E CA 1.232 57.552 56.400 -0.133 0.000 0.801 288 E CB -0.066 29.573 29.700 -0.101 0.000 0.746 288 E HN 0.426 nan 8.360 nan 0.000 0.450 289 R N 0.297 120.668 120.500 -0.216 0.000 2.075 289 R HA -0.075 4.266 4.340 0.002 0.000 0.232 289 R C 2.438 178.604 176.300 -0.224 0.000 1.126 289 R CA 0.999 56.974 56.100 -0.209 0.000 0.963 289 R CB -0.234 29.914 30.300 -0.253 0.000 0.858 289 R HN 0.195 nan 8.270 nan 0.000 0.435 290 I N 0.551 120.920 120.570 -0.334 0.000 2.179 290 I HA -0.290 3.881 4.170 0.002 0.000 0.242 290 I C 2.210 178.160 176.117 -0.278 0.000 1.088 290 I CA 1.365 62.358 61.300 -0.511 0.000 1.357 290 I CB -0.211 37.398 38.000 -0.652 0.000 1.051 290 I HN 0.131 nan 8.210 nan 0.000 0.409 291 I N 0.337 120.789 120.570 -0.197 0.000 2.163 291 I HA -0.364 3.807 4.170 0.002 0.000 0.243 291 I C 2.711 178.787 176.117 -0.068 0.000 1.085 291 I CA 1.549 62.784 61.300 -0.109 0.000 1.347 291 I CB -0.358 37.589 38.000 -0.088 0.000 1.044 291 I HN 0.333 nan 8.210 nan 0.000 0.408 292 Q N 0.980 120.736 119.800 -0.073 0.000 2.061 292 Q HA -0.221 4.120 4.340 0.002 0.000 0.204 292 Q C 2.330 178.323 176.000 -0.012 0.000 0.984 292 Q CA 1.744 57.523 55.803 -0.040 0.000 0.846 292 Q CB -0.064 28.645 28.738 -0.047 0.000 0.902 292 Q HN 0.495 nan 8.270 nan 0.000 0.421 293 L N 0.398 121.618 121.223 -0.006 0.000 2.056 293 L HA -0.167 4.174 4.340 0.002 0.000 0.207 293 L C 2.554 179.477 176.870 0.087 0.000 1.078 293 L CA 0.944 55.824 54.840 0.066 0.000 0.749 293 L CB -0.414 41.743 42.059 0.162 0.000 0.901 293 L HN 0.235 nan 8.230 nan 0.000 0.433 294 E N 0.218 120.460 120.200 0.071 0.000 2.077 294 E HA -0.191 4.160 4.350 0.002 0.000 0.193 294 E C 1.906 178.530 176.600 0.040 0.000 0.989 294 E CA 1.025 57.470 56.400 0.075 0.000 0.800 294 E CB -0.393 29.335 29.700 0.047 0.000 0.746 294 E HN 0.466 nan 8.360 nan 0.000 0.452 295 N N 1.087 119.798 118.700 0.018 0.000 2.289 295 N HA -0.128 4.613 4.740 0.002 0.000 0.184 295 N C 1.543 177.064 175.510 0.017 0.000 1.016 295 N CA 0.717 53.774 53.050 0.012 0.000 0.872 295 N CB -0.120 38.368 38.487 0.001 0.000 0.973 295 N HN 0.368 nan 8.380 nan 0.000 0.433 296 E N 0.150 120.364 120.200 0.023 0.000 2.216 296 E HA 0.003 4.354 4.350 0.002 0.000 0.192 296 E C 0.122 176.738 176.600 0.026 0.000 0.988 296 E CA 0.535 56.950 56.400 0.024 0.000 0.834 296 E CB 0.260 29.977 29.700 0.028 0.000 0.772 296 E HN 0.230 nan 8.360 nan 0.000 0.479 297 K N 2.005 122.426 120.400 0.034 0.000 2.326 297 K HA 0.070 4.390 4.320 0.002 0.000 0.275 297 K C 0.240 176.855 176.600 0.024 0.000 1.018 297 K CA -0.117 56.190 56.287 0.033 0.000 0.962 297 K CB 0.731 33.260 32.500 0.048 0.000 0.953 297 K HN -0.039 nan 8.250 nan 0.000 0.475 298 E N 0.000 120.211 120.200 0.019 0.000 2.725 298 E HA 0.000 4.351 4.350 0.002 0.000 0.291 298 E CA 0.000 56.408 56.400 0.014 0.000 0.976 298 E CB 0.000 29.707 29.700 0.011 0.000 0.812 298 E HN 0.000 nan 8.360 nan 0.000 0.440