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 2qvv_1_B DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EEGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGSTNVTGD QVKKLDVLSN DLVINVLKSS FATCVLVSEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR DVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHAAK 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.532 175.510 0.036 0.000 1.280 9 N CA 0.000 53.067 53.050 0.029 0.000 0.885 9 N CB 0.000 38.506 38.487 0.031 0.000 1.341 10 I N 1.303 121.897 120.570 0.040 0.000 2.474 10 I HA 0.337 4.509 4.170 0.003 0.000 0.287 10 I C -0.797 175.365 176.117 0.075 0.000 1.048 10 I CA -0.426 60.904 61.300 0.050 0.000 1.383 10 I CB 0.599 38.626 38.000 0.045 0.000 1.412 10 I HN 0.163 nan 8.210 nan 0.000 0.531 11 V N 6.421 126.394 119.914 0.098 0.000 2.409 11 V HA 0.339 4.461 4.120 0.003 0.000 0.291 11 V C 0.293 176.518 176.094 0.218 0.000 1.020 11 V CA -0.566 61.830 62.300 0.159 0.000 0.848 11 V CB 1.565 33.507 31.823 0.198 0.000 0.990 11 V HN 0.867 nan 8.190 nan 0.000 0.430 12 T N 1.914 116.600 114.554 0.219 0.000 2.902 12 T HA 0.434 4.787 4.350 0.003 0.000 0.280 12 T C 0.969 175.849 174.700 0.301 0.000 0.992 12 T CA -0.503 61.743 62.100 0.243 0.000 1.015 12 T CB 1.488 70.447 68.868 0.152 0.000 1.044 12 T HN 0.336 nan 8.240 nan 0.000 0.520 13 L N 1.447 122.791 121.223 0.202 0.000 2.046 13 L HA -0.003 4.339 4.340 0.003 0.000 0.208 13 L C 2.564 179.436 176.870 0.003 0.000 1.077 13 L CA 2.156 56.904 54.840 -0.152 0.000 0.747 13 L CB -1.598 40.177 42.059 -0.474 0.000 0.896 13 L HN 0.963 nan 8.230 nan 0.000 0.432 14 T N -0.449 114.132 114.554 0.044 0.000 2.720 14 T HA -0.260 4.092 4.350 0.003 0.000 0.268 14 T C 2.037 176.778 174.700 0.068 0.000 1.037 14 T CA 1.878 64.001 62.100 0.039 0.000 1.144 14 T CB -0.301 68.592 68.868 0.040 0.000 0.864 14 T HN 0.366 nan 8.240 nan 0.000 0.444 15 R N -0.471 120.097 120.500 0.112 0.000 2.090 15 R HA 0.014 4.356 4.340 0.003 0.000 0.228 15 R C 2.221 178.600 176.300 0.131 0.000 1.110 15 R CA 0.831 56.994 56.100 0.105 0.000 0.973 15 R CB -0.346 30.021 30.300 0.113 0.000 0.869 15 R HN 0.405 nan 8.270 nan 0.000 0.440 16 F N 1.108 121.105 119.950 0.077 0.000 2.075 16 F HA -0.241 4.286 4.527 0.001 0.000 0.297 16 F C 2.080 177.903 175.800 0.038 0.000 1.113 16 F CA 1.944 60.007 58.000 0.106 0.000 1.218 16 F CB -0.411 38.743 39.000 0.256 0.000 0.984 16 F HN -0.091 nan 8.300 nan 0.000 0.472 17 V N -0.975 119.054 119.914 0.190 0.000 2.343 17 V HA -0.284 3.838 4.120 0.003 0.000 0.247 17 V C 2.279 178.350 176.094 -0.038 0.000 1.051 17 V CA 1.873 64.203 62.300 0.051 0.000 1.036 17 V CB -1.230 30.604 31.823 0.019 0.000 0.654 17 V HN 0.519 nan 8.190 nan 0.000 0.451 18 M N 1.275 120.864 119.600 -0.019 0.000 2.080 18 M HA -0.138 4.344 4.480 0.003 0.000 0.260 18 M C 2.063 178.330 176.300 -0.056 0.000 1.068 18 M CA 2.548 57.831 55.300 -0.028 0.000 1.109 18 M CB -0.782 31.813 32.600 -0.008 0.000 1.342 18 M HN 0.555 nan 8.290 nan 0.000 0.405 19 E N 0.133 120.283 120.200 -0.083 0.000 2.031 19 E HA -0.193 4.159 4.350 0.003 0.000 0.193 19 E C 1.872 178.379 176.600 -0.155 0.000 0.994 19 E CA 1.839 58.170 56.400 -0.114 0.000 0.800 19 E CB -0.340 29.277 29.700 -0.140 0.000 0.752 19 E HN 0.532 nan 8.360 nan 0.000 0.447 20 E N -0.303 119.748 120.200 -0.248 0.000 2.118 20 E HA -0.139 4.213 4.350 0.003 0.000 0.195 20 E C 2.046 178.583 176.600 -0.105 0.000 0.992 20 E CA 1.147 57.413 56.400 -0.222 0.000 0.804 20 E CB -0.648 28.877 29.700 -0.291 0.000 0.741 20 E HN 0.453 nan 8.360 nan 0.000 0.458 21 G N 1.325 110.078 108.800 -0.078 0.000 2.418 21 G HA2 -0.269 3.693 3.960 0.003 0.000 0.217 21 G HA3 -0.269 3.693 3.960 0.003 0.000 0.217 21 G C 1.684 176.567 174.900 -0.028 0.000 1.158 21 G CA 0.447 45.525 45.100 -0.037 0.000 0.771 21 G HN 0.181 nan 8.290 nan 0.000 0.545 22 R N 0.302 120.779 120.500 -0.038 0.000 2.115 22 R HA 0.025 4.367 4.340 0.003 0.000 0.230 22 R C 2.578 178.862 176.300 -0.028 0.000 1.111 22 R CA 1.044 57.127 56.100 -0.028 0.000 0.976 22 R CB -0.222 30.060 30.300 -0.030 0.000 0.870 22 R HN 0.307 nan 8.270 nan 0.000 0.445 23 K N 0.504 120.878 120.400 -0.043 0.000 2.057 23 K HA -0.075 4.247 4.320 0.003 0.000 0.207 23 K C 1.658 178.247 176.600 -0.020 0.000 1.049 23 K CA 1.486 57.751 56.287 -0.037 0.000 0.931 23 K CB -0.009 32.457 32.500 -0.057 0.000 0.714 23 K HN 0.098 nan 8.250 nan 0.000 0.440 24 A N 0.979 123.790 122.820 -0.015 0.000 2.370 24 A HA 0.083 4.406 4.320 0.003 0.000 0.238 24 A C -0.333 177.256 177.584 0.009 0.000 1.289 24 A CA -0.238 51.800 52.037 0.003 0.000 0.885 24 A CB -0.282 18.726 19.000 0.013 0.000 0.961 24 A HN 0.268 nan 8.150 nan 0.000 0.499 25 R N -0.506 119.995 120.500 0.002 0.000 3.038 25 R HA -0.194 4.148 4.340 0.003 0.000 0.242 25 R C 0.638 176.946 176.300 0.014 0.000 0.866 25 R CA 0.389 56.492 56.100 0.005 0.000 0.601 25 R CB -1.930 28.373 30.300 0.005 0.000 1.107 25 R HN 0.623 nan 8.270 nan 0.000 0.492 26 G N -0.360 108.451 108.800 0.019 0.000 2.477 26 G HA2 0.267 4.229 3.960 0.003 0.000 0.304 26 G HA3 0.267 4.229 3.960 0.003 0.000 0.304 26 G C 1.186 176.104 174.900 0.030 0.000 1.175 26 G CA -0.048 45.073 45.100 0.035 0.000 0.907 26 G HN 0.292 nan 8.290 nan 0.000 0.509 27 T N -2.837 111.740 114.554 0.039 0.000 3.051 27 T HA 0.240 4.592 4.350 0.003 0.000 0.269 27 T C 1.800 176.519 174.700 0.032 0.000 1.127 27 T CA 1.220 63.338 62.100 0.030 0.000 1.107 27 T CB -0.080 68.807 68.868 0.031 0.000 0.898 27 T HN 2.115 nan 8.240 nan 0.000 0.517 28 G N 0.725 109.551 108.800 0.044 0.000 2.179 28 G HA2 -0.253 3.709 3.960 0.003 0.000 0.220 28 G HA3 -0.253 3.709 3.960 0.003 0.000 0.220 28 G C 0.524 175.456 174.900 0.055 0.000 0.990 28 G CA 0.472 45.592 45.100 0.034 0.000 0.646 28 G HN 0.557 nan 8.290 nan 0.000 0.517 29 E N -0.661 119.601 120.200 0.104 0.000 2.072 29 E HA -0.054 4.298 4.350 0.003 0.000 0.191 29 E C 2.422 179.123 176.600 0.168 0.000 0.985 29 E CA 1.607 58.103 56.400 0.159 0.000 0.801 29 E CB -0.116 29.711 29.700 0.213 0.000 0.750 29 E HN 0.538 nan 8.360 nan 0.000 0.452 30 M N 0.309 120.008 119.600 0.165 0.000 2.159 30 M HA -0.107 4.375 4.480 0.003 0.000 0.263 30 M C 1.984 178.223 176.300 -0.102 0.000 1.063 30 M CA 1.733 56.971 55.300 -0.103 0.000 1.110 30 M CB -0.418 32.107 32.600 -0.124 0.000 1.374 30 M HN -0.044 nan 8.290 nan 0.000 0.411 31 T N -0.111 114.422 114.554 -0.035 0.000 2.746 31 T HA -0.185 4.167 4.350 0.003 0.000 0.267 31 T C 1.708 176.379 174.700 -0.048 0.000 1.039 31 T CA 1.789 63.863 62.100 -0.043 0.000 1.142 31 T CB -0.257 68.598 68.868 -0.021 0.000 0.866 31 T HN 0.456 nan 8.240 nan 0.000 0.444 32 Q N 0.365 120.152 119.800 -0.021 0.000 2.167 32 Q HA 0.013 4.355 4.340 0.003 0.000 0.202 32 Q C 2.052 178.028 176.000 -0.040 0.000 0.970 32 Q CA 0.858 56.652 55.803 -0.016 0.000 0.855 32 Q CB -0.498 28.252 28.738 0.019 0.000 0.911 32 Q HN 0.401 nan 8.270 nan 0.000 0.438 33 L N -0.500 120.687 121.223 -0.060 0.000 2.027 33 L HA -0.079 4.263 4.340 0.003 0.000 0.206 33 L C 1.775 178.532 176.870 -0.187 0.000 1.074 33 L CA 1.697 56.469 54.840 -0.113 0.000 0.745 33 L CB -0.547 41.413 42.059 -0.166 0.000 0.898 33 L HN 0.330 nan 8.230 nan 0.000 0.433 34 L N -0.424 120.681 121.223 -0.196 0.000 2.093 34 L HA -0.172 4.170 4.340 0.003 0.000 0.208 34 L C 2.326 179.072 176.870 -0.206 0.000 1.085 34 L CA 0.943 55.641 54.840 -0.236 0.000 0.755 34 L CB -0.822 41.123 42.059 -0.189 0.000 0.904 34 L HN 0.361 nan 8.230 nan 0.000 0.435 35 N N -0.216 118.404 118.700 -0.134 0.000 2.120 35 N HA -0.148 4.594 4.740 0.003 0.000 0.188 35 N C 2.044 177.495 175.510 -0.099 0.000 1.024 35 N CA 1.551 54.542 53.050 -0.097 0.000 0.852 35 N CB -0.298 38.155 38.487 -0.056 0.000 1.003 35 N HN 0.159 nan 8.380 nan 0.000 0.424 36 S N 1.000 116.638 115.700 -0.104 0.000 2.382 36 S HA -0.059 4.413 4.470 0.003 0.000 0.228 36 S C 1.893 176.403 174.600 -0.151 0.000 1.027 36 S CA 0.399 58.539 58.200 -0.099 0.000 0.991 36 S CB -0.254 62.897 63.200 -0.082 0.000 0.823 36 S HN 0.176 nan 8.310 nan 0.000 0.469 37 L N 1.423 122.505 121.223 -0.235 0.000 2.046 37 L HA -0.082 4.260 4.340 0.003 0.000 0.208 37 L C 2.537 179.256 176.870 -0.252 0.000 1.077 37 L CA 1.526 56.165 54.840 -0.335 0.000 0.747 37 L CB -1.061 40.659 42.059 -0.564 0.000 0.896 37 L HN 0.503 nan 8.230 nan 0.000 0.432 38 C N -1.117 118.054 119.300 -0.215 0.000 2.413 38 C HA -0.200 4.262 4.460 0.003 0.000 0.276 38 C C 2.728 177.748 174.990 0.050 0.000 1.236 38 C CA 1.726 60.679 59.018 -0.107 0.000 1.735 38 C CB -1.093 26.598 27.740 -0.081 0.000 2.031 38 C HN 0.651 nan 8.230 nan 0.000 0.474 39 T N 0.873 115.424 114.554 -0.004 0.000 2.746 39 T HA -0.049 4.303 4.350 0.003 0.000 0.267 39 T C 2.155 176.857 174.700 0.004 0.000 1.039 39 T CA 1.753 63.860 62.100 0.011 0.000 1.142 39 T CB -0.573 68.285 68.868 -0.016 0.000 0.866 39 T HN 0.728 nan 8.240 nan 0.000 0.444 40 A N 0.921 123.718 122.820 -0.039 0.000 1.902 40 A HA -0.053 4.269 4.320 0.003 0.000 0.217 40 A C 2.579 180.171 177.584 0.013 0.000 1.181 40 A CA 1.344 53.352 52.037 -0.048 0.000 0.623 40 A CB -1.024 17.904 19.000 -0.120 0.000 0.818 40 A HN 0.351 nan 8.150 nan 0.000 0.443 41 V N 0.157 120.107 119.914 0.060 0.000 2.343 41 V HA -0.264 3.858 4.120 0.003 0.000 0.247 41 V C 2.460 178.704 176.094 0.250 0.000 1.051 41 V CA 2.323 64.747 62.300 0.207 0.000 1.036 41 V CB -0.624 31.325 31.823 0.210 0.000 0.654 41 V HN 0.543 nan 8.190 nan 0.000 0.451 42 K N 0.136 120.664 120.400 0.213 0.000 2.057 42 K HA -0.123 4.200 4.320 0.003 0.000 0.207 42 K C 2.292 178.906 176.600 0.023 0.000 1.049 42 K CA 1.454 57.806 56.287 0.109 0.000 0.931 42 K CB -0.383 32.148 32.500 0.051 0.000 0.714 42 K HN 0.478 nan 8.250 nan 0.000 0.440 43 A N 1.417 124.244 122.820 0.010 0.000 1.930 43 A HA -0.124 4.198 4.320 0.003 0.000 0.217 43 A C 2.094 179.639 177.584 -0.065 0.000 1.175 43 A CA 1.188 53.209 52.037 -0.027 0.000 0.627 43 A CB -0.496 18.489 19.000 -0.024 0.000 0.815 43 A HN 0.161 nan 8.150 nan 0.000 0.443 44 I N -0.960 119.564 120.570 -0.077 0.000 2.252 44 I HA -0.197 3.975 4.170 0.003 0.000 0.245 44 I C 2.827 178.711 176.117 -0.389 0.000 1.102 44 I CA 1.395 62.579 61.300 -0.193 0.000 1.385 44 I CB -0.275 37.635 38.000 -0.150 0.000 1.064 44 I HN 0.399 nan 8.210 nan 0.000 0.414 45 S N 0.233 115.718 115.700 -0.357 0.000 2.359 45 S HA -0.222 4.250 4.470 0.003 0.000 0.224 45 S C 2.097 176.585 174.600 -0.186 0.000 1.035 45 S CA 2.388 60.383 58.200 -0.342 0.000 1.018 45 S CB -0.348 62.867 63.200 0.024 0.000 0.876 45 S HN 0.424 nan 8.310 nan 0.000 0.448 46 T N 1.903 116.390 114.554 -0.112 0.000 2.720 46 T HA -0.045 4.308 4.350 0.003 0.000 0.268 46 T C 2.022 176.676 174.700 -0.077 0.000 1.037 46 T CA 1.433 63.489 62.100 -0.074 0.000 1.144 46 T CB -0.686 68.151 68.868 -0.051 0.000 0.864 46 T HN 0.542 nan 8.240 nan 0.000 0.444 47 A N 0.813 123.574 122.820 -0.098 0.000 1.898 47 A HA -0.020 4.303 4.320 0.003 0.000 0.216 47 A C 2.583 180.114 177.584 -0.090 0.000 1.181 47 A CA 1.222 53.212 52.037 -0.078 0.000 0.620 47 A CB -0.982 17.971 19.000 -0.078 0.000 0.819 47 A HN 0.346 nan 8.150 nan 0.000 0.442 48 V N -0.058 119.759 119.914 -0.161 0.000 2.332 48 V HA -0.237 3.885 4.120 0.003 0.000 0.248 48 V C 2.489 178.538 176.094 -0.075 0.000 1.055 48 V CA 2.257 64.468 62.300 -0.148 0.000 1.038 48 V CB -0.782 30.864 31.823 -0.295 0.000 0.651 48 V HN 0.453 nan 8.190 nan 0.000 0.450 49 R N 0.063 120.520 120.500 -0.071 0.000 2.339 49 R HA 0.060 4.402 4.340 0.003 0.000 0.199 49 R C 0.797 177.083 176.300 -0.022 0.000 1.018 49 R CA 0.095 56.176 56.100 -0.032 0.000 1.036 49 R CB -0.310 29.974 30.300 -0.026 0.000 0.899 49 R HN 0.303 nan 8.270 nan 0.000 0.473 50 K N -1.744 118.642 120.400 -0.022 0.000 3.192 50 K HA -0.175 4.147 4.320 0.003 0.000 0.278 50 K C -0.515 176.087 176.600 0.003 0.000 1.164 50 K CA 0.939 57.223 56.287 -0.004 0.000 0.816 50 K CB -2.516 29.983 32.500 -0.002 0.000 1.256 50 K HN 0.336 nan 8.250 nan 0.000 0.497 51 A N 0.202 123.022 122.820 -0.002 0.000 2.520 51 A HA 0.465 4.787 4.320 0.003 0.000 0.245 51 A C 1.569 179.177 177.584 0.039 0.000 1.072 51 A CA 1.208 53.251 52.037 0.010 0.000 0.761 51 A CB 0.082 19.082 19.000 0.000 0.000 1.004 51 A HN 1.191 nan 8.150 nan 0.000 0.499 52 G N 1.764 110.602 108.800 0.063 0.000 2.159 52 G HA2 -0.274 3.688 3.960 0.003 0.000 0.256 52 G HA3 -0.274 3.688 3.960 0.003 0.000 0.256 52 G C 0.847 175.834 174.900 0.145 0.000 0.977 52 G CA 0.444 45.631 45.100 0.145 0.000 0.652 52 G HN 1.211 nan 8.290 nan 0.000 0.531 53 I N 0.470 121.092 120.570 0.087 0.000 2.567 53 I HA 0.047 4.219 4.170 0.003 0.000 0.257 53 I C 2.743 178.955 176.117 0.159 0.000 1.184 53 I CA 1.880 63.256 61.300 0.126 0.000 1.451 53 I CB -0.184 37.864 38.000 0.081 0.000 1.089 53 I HN 0.375 nan 8.210 nan 0.000 0.441 54 A N 0.146 122.988 122.820 0.037 0.000 1.978 54 A HA -0.270 4.052 4.320 0.003 0.000 0.220 54 A C 2.076 179.652 177.584 -0.012 0.000 1.170 54 A CA 1.643 53.665 52.037 -0.024 0.000 0.636 54 A CB -0.946 17.964 19.000 -0.151 0.000 0.810 54 A HN 0.572 nan 8.150 nan 0.000 0.448 55 H N -0.753 118.367 119.070 0.082 0.000 2.423 55 H HA -0.028 4.530 4.556 0.003 0.000 0.297 55 H C 1.905 177.267 175.328 0.056 0.000 1.075 55 H CA 1.273 57.355 56.048 0.057 0.000 1.342 55 H CB -0.140 29.640 29.762 0.031 0.000 1.395 55 H HN 0.281 nan 8.280 nan 0.000 0.530 56 L N 0.035 121.372 121.223 0.190 0.000 2.201 56 L HA -0.170 4.172 4.340 0.003 0.000 0.212 56 L C 0.999 177.820 176.870 -0.081 0.000 1.105 56 L CA 1.316 56.188 54.840 0.053 0.000 0.775 56 L CB -0.898 41.191 42.059 0.051 0.000 0.913 56 L HN 0.274 nan 8.230 nan 0.000 0.440 57 Y N -0.124 120.183 120.300 0.012 0.000 2.645 57 Y HA 0.320 4.873 4.550 0.004 0.000 0.307 57 Y C 1.600 177.497 175.900 -0.005 0.000 1.151 57 Y CA 0.140 58.240 58.100 -0.001 0.000 1.291 57 Y CB -0.298 38.156 38.460 -0.012 0.000 1.135 57 Y HN 0.301 nan 8.280 nan 0.000 0.523 58 G N 0.777 109.623 108.800 0.078 0.000 2.221 58 G HA2 -0.351 3.612 3.960 0.003 0.000 0.265 58 G HA3 -0.351 3.612 3.960 0.003 0.000 0.265 58 G C 1.202 176.128 174.900 0.043 0.000 1.041 58 G CA 0.625 45.757 45.100 0.054 0.000 0.807 58 G HN 0.612 nan 8.290 nan 0.000 0.502 59 I N -0.497 120.083 120.570 0.017 0.000 2.286 59 I HA 0.070 4.242 4.170 0.003 0.000 0.248 59 I C 2.303 178.418 176.117 -0.004 0.000 1.115 59 I CA 1.986 63.267 61.300 -0.031 0.000 1.392 59 I CB 0.006 37.921 38.000 -0.142 0.000 1.065 59 I HN 0.420 nan 8.210 nan 0.000 0.418 60 A N 0.627 123.476 122.820 0.048 0.000 2.507 60 A HA 0.517 4.839 4.320 0.003 0.000 0.270 60 A C 0.902 178.523 177.584 0.062 0.000 1.318 60 A CA 0.379 52.465 52.037 0.082 0.000 0.924 60 A CB -0.817 18.291 19.000 0.179 0.000 1.061 60 A HN 0.655 nan 8.150 nan 0.000 0.516 61 G N -0.728 108.099 108.800 0.045 0.000 2.725 61 G HA2 -0.072 3.891 3.960 0.003 0.000 0.220 61 G HA3 -0.072 3.891 3.960 0.003 0.000 0.220 61 G C 0.338 175.258 174.900 0.032 0.000 1.357 61 G CA 0.023 45.143 45.100 0.032 0.000 0.866 61 G HN 1.084 nan 8.290 nan 0.000 0.548 62 S N -0.680 115.031 115.700 0.019 0.000 2.484 62 S HA 0.523 4.995 4.470 0.003 0.000 0.242 62 S C 1.404 176.009 174.600 0.009 0.000 1.158 62 S CA 0.876 59.082 58.200 0.011 0.000 1.162 62 S CB -0.283 62.918 63.200 0.002 0.000 0.850 62 S HN 0.883 nan 8.310 nan 0.000 0.477 63 T N 0.842 115.405 114.554 0.014 0.000 3.015 63 T HA 0.091 4.443 4.350 0.003 0.000 0.250 63 T C 1.652 176.355 174.700 0.004 0.000 1.057 63 T CA 0.179 62.284 62.100 0.008 0.000 1.066 63 T CB -0.134 68.741 68.868 0.010 0.000 0.959 63 T HN 0.500 nan 8.240 nan 0.000 0.488 64 N N 1.363 120.067 118.700 0.008 0.000 2.135 64 N HA -0.043 4.699 4.740 0.003 0.000 0.186 64 N C 0.405 175.909 175.510 -0.011 0.000 1.027 64 N CA 0.593 53.640 53.050 -0.005 0.000 0.849 64 N CB -0.249 38.234 38.487 -0.006 0.000 1.002 64 N HN 0.062 nan 8.380 nan 0.000 0.425 65 V N 0.512 120.422 119.914 -0.006 0.000 2.740 65 V HA 0.065 4.188 4.120 0.003 0.000 0.303 65 V C 1.311 177.399 176.094 -0.011 0.000 1.054 65 V CA 1.084 63.377 62.300 -0.011 0.000 1.106 65 V CB 1.234 33.050 31.823 -0.012 0.000 0.957 65 V HN 0.633 nan 8.190 nan 0.000 0.486 66 T N -0.361 114.186 114.554 -0.013 0.000 2.993 66 T HA 0.403 4.755 4.350 0.003 0.000 0.260 66 T C 0.684 175.378 174.700 -0.011 0.000 0.939 66 T CA 0.425 62.519 62.100 -0.011 0.000 0.886 66 T CB 0.661 69.522 68.868 -0.011 0.000 1.209 66 T HN 0.869 nan 8.240 nan 0.000 0.518 67 G N 0.974 109.767 108.800 -0.013 0.000 3.382 67 G HA2 0.524 4.486 3.960 0.003 0.000 0.183 67 G HA3 0.524 4.486 3.960 0.003 0.000 0.183 67 G C -1.555 173.336 174.900 -0.014 0.000 1.246 67 G CA -0.362 44.731 45.100 -0.012 0.000 0.828 67 G HN 0.197 nan 8.290 nan 0.000 0.728 68 D N 0.358 120.750 120.400 -0.014 0.000 2.938 68 D HA 0.224 4.866 4.640 0.003 0.000 0.369 68 D C -0.104 176.187 176.300 -0.016 0.000 1.301 68 D CA -0.191 53.799 54.000 -0.016 0.000 0.805 68 D CB 1.248 42.040 40.800 -0.014 0.000 1.161 68 D HN 0.261 nan 8.370 nan 0.000 0.474 69 Q N 1.495 121.284 119.800 -0.017 0.000 2.641 69 Q HA 0.185 4.527 4.340 0.003 0.000 0.225 69 Q C -0.725 175.265 176.000 -0.017 0.000 1.309 69 Q CA 0.187 55.980 55.803 -0.016 0.000 0.935 69 Q CB 0.118 28.846 28.738 -0.017 0.000 1.557 69 Q HN 0.054 nan 8.270 nan 0.000 0.563 70 V N 4.484 124.388 119.914 -0.016 0.000 2.468 70 V HA 0.191 4.313 4.120 0.003 0.000 0.256 70 V C -0.558 175.531 176.094 -0.008 0.000 0.998 70 V CA -0.669 61.621 62.300 -0.016 0.000 1.114 70 V CB 0.622 32.430 31.823 -0.025 0.000 1.378 70 V HN 0.546 nan 8.190 nan 0.000 0.573 71 K N 2.050 122.447 120.400 -0.005 0.000 2.379 71 K HA 0.320 4.642 4.320 0.003 0.000 0.284 71 K C 0.188 176.789 176.600 0.002 0.000 1.044 71 K CA -0.127 56.159 56.287 -0.001 0.000 0.974 71 K CB 1.005 33.503 32.500 -0.002 0.000 0.962 71 K HN 0.441 nan 8.250 nan 0.000 0.474 72 K N 2.515 122.918 120.400 0.005 0.000 2.319 72 K HA 0.013 4.335 4.320 0.003 0.000 0.265 72 K C 1.328 177.933 176.600 0.008 0.000 1.000 72 K CA -0.277 56.016 56.287 0.009 0.000 0.943 72 K CB 0.505 33.012 32.500 0.011 0.000 0.950 72 K HN 0.463 nan 8.250 nan 0.000 0.485 73 L N 1.759 122.988 121.223 0.009 0.000 2.043 73 L HA -0.298 4.044 4.340 0.003 0.000 0.212 73 L C 1.939 178.815 176.870 0.010 0.000 1.075 73 L CA 1.552 56.393 54.840 0.002 0.000 0.752 73 L CB -0.567 41.491 42.059 -0.002 0.000 0.891 73 L HN 0.804 nan 8.230 nan 0.000 0.432 74 D N -0.687 119.726 120.400 0.021 0.000 2.144 74 D HA -0.145 4.497 4.640 0.003 0.000 0.200 74 D C 2.042 178.361 176.300 0.031 0.000 0.978 74 D CA 1.070 55.089 54.000 0.031 0.000 0.833 74 D CB -0.770 40.047 40.800 0.029 0.000 0.961 74 D HN 0.175 nan 8.370 nan 0.000 0.470 75 V N 0.459 120.385 119.914 0.021 0.000 2.358 75 V HA -0.160 3.962 4.120 0.003 0.000 0.246 75 V C 2.519 178.625 176.094 0.021 0.000 1.047 75 V CA 1.178 63.490 62.300 0.020 0.000 1.035 75 V CB -0.607 31.223 31.823 0.012 0.000 0.658 75 V HN 0.154 nan 8.190 nan 0.000 0.452 76 L N 0.273 121.503 121.223 0.011 0.000 2.046 76 L HA -0.121 4.221 4.340 0.003 0.000 0.208 76 L C 2.499 179.372 176.870 0.005 0.000 1.077 76 L CA 2.124 56.965 54.840 0.003 0.000 0.747 76 L CB -0.798 41.256 42.059 -0.008 0.000 0.896 76 L HN 0.275 nan 8.230 nan 0.000 0.432 77 S N -0.139 115.570 115.700 0.014 0.000 2.368 77 S HA -0.205 4.267 4.470 0.003 0.000 0.225 77 S C 1.821 176.454 174.600 0.056 0.000 1.030 77 S CA 1.504 59.721 58.200 0.027 0.000 0.999 77 S CB -0.614 62.618 63.200 0.054 0.000 0.844 77 S HN 0.613 nan 8.310 nan 0.000 0.459 78 N N 1.525 120.278 118.700 0.088 0.000 2.120 78 N HA -0.115 4.627 4.740 0.003 0.000 0.188 78 N C 1.131 176.697 175.510 0.092 0.000 1.024 78 N CA 1.482 54.621 53.050 0.150 0.000 0.852 78 N CB -0.275 38.287 38.487 0.124 0.000 1.003 78 N HN 0.215 nan 8.380 nan 0.000 0.424 79 D N 0.031 120.458 120.400 0.045 0.000 2.144 79 D HA -0.104 4.538 4.640 0.003 0.000 0.199 79 D C 2.014 178.309 176.300 -0.009 0.000 0.984 79 D CA 0.572 54.584 54.000 0.020 0.000 0.834 79 D CB -0.215 40.590 40.800 0.009 0.000 0.955 79 D HN 0.333 nan 8.370 nan 0.000 0.465 80 L N 0.401 121.611 121.223 -0.021 0.000 1.994 80 L HA -0.153 4.190 4.340 0.003 0.000 0.208 80 L C 2.603 179.415 176.870 -0.096 0.000 1.071 80 L CA 0.716 55.528 54.840 -0.047 0.000 0.745 80 L CB -0.383 41.650 42.059 -0.042 0.000 0.892 80 L HN -0.070 nan 8.230 nan 0.000 0.431 81 V N 0.201 120.026 119.914 -0.148 0.000 2.255 81 V HA -0.327 3.795 4.120 0.003 0.000 0.247 81 V C 2.317 178.226 176.094 -0.308 0.000 1.051 81 V CA 2.001 64.099 62.300 -0.338 0.000 1.018 81 V CB -0.376 31.029 31.823 -0.696 0.000 0.641 81 V HN 0.308 nan 8.190 nan 0.000 0.445 82 I N 0.239 120.711 120.570 -0.164 0.000 2.127 82 I HA -0.265 3.907 4.170 0.003 0.000 0.241 82 I C 2.487 178.570 176.117 -0.056 0.000 1.075 82 I CA 1.732 63.004 61.300 -0.047 0.000 1.334 82 I CB -0.560 37.480 38.000 0.067 0.000 1.040 82 I HN 0.384 nan 8.210 nan 0.000 0.405 83 N N 0.454 119.125 118.700 -0.048 0.000 2.120 83 N HA -0.125 4.617 4.740 0.003 0.000 0.188 83 N C 1.902 177.383 175.510 -0.049 0.000 1.024 83 N CA 1.299 54.325 53.050 -0.040 0.000 0.852 83 N CB -0.138 38.333 38.487 -0.028 0.000 1.003 83 N HN 0.179 nan 8.380 nan 0.000 0.424 84 V N 1.828 121.701 119.914 -0.070 0.000 2.453 84 V HA -0.108 4.014 4.120 0.003 0.000 0.247 84 V C 2.431 178.480 176.094 -0.075 0.000 1.048 84 V CA 0.934 63.194 62.300 -0.066 0.000 1.049 84 V CB -0.350 31.421 31.823 -0.086 0.000 0.672 84 V HN 0.232 nan 8.190 nan 0.000 0.457 85 L N -0.530 120.624 121.223 -0.116 0.000 2.093 85 L HA -0.155 4.187 4.340 0.003 0.000 0.208 85 L C 2.590 179.423 176.870 -0.060 0.000 1.085 85 L CA 1.579 56.356 54.840 -0.106 0.000 0.755 85 L CB -0.517 41.454 42.059 -0.147 0.000 0.904 85 L HN 0.288 nan 8.230 nan 0.000 0.435 86 K N -0.379 119.979 120.400 -0.070 0.000 2.097 86 K HA -0.088 4.234 4.320 0.003 0.000 0.205 86 K C 2.046 178.560 176.600 -0.144 0.000 1.050 86 K CA 1.355 57.575 56.287 -0.111 0.000 0.938 86 K CB -0.063 32.373 32.500 -0.107 0.000 0.718 86 K HN 0.134 nan 8.250 nan 0.000 0.442 87 S N 0.769 116.450 115.700 -0.032 0.000 2.603 87 S HA -0.067 4.405 4.470 0.003 0.000 0.229 87 S C 1.759 176.539 174.600 0.300 0.000 0.972 87 S CA 1.073 59.343 58.200 0.117 0.000 0.935 87 S CB -0.076 63.182 63.200 0.097 0.000 0.769 87 S HN 0.387 nan 8.310 nan 0.000 0.536 88 S N 0.504 116.310 115.700 0.176 0.000 2.501 88 S HA 0.085 4.558 4.470 0.003 0.000 0.220 88 S C 0.662 175.482 174.600 0.367 0.000 0.997 88 S CA -0.135 58.187 58.200 0.203 0.000 0.919 88 S CB -0.740 62.502 63.200 0.069 0.000 0.778 88 S HN 0.330 nan 8.310 nan 0.000 0.523 89 F N 0.223 120.176 119.950 0.005 0.000 3.084 89 F HA -0.264 4.265 4.527 0.003 0.000 0.286 89 F C 1.245 177.065 175.800 0.033 0.000 0.855 89 F CA 0.283 58.292 58.000 0.015 0.000 1.091 89 F CB -1.758 37.247 39.000 0.008 0.000 1.177 89 F HN 0.446 nan 8.300 nan 0.000 0.542 90 A N -1.284 121.640 122.820 0.173 0.000 2.469 90 A HA 0.477 4.799 4.320 0.003 0.000 0.245 90 A C 0.961 178.661 177.584 0.193 0.000 1.221 90 A CA 0.742 52.895 52.037 0.193 0.000 0.946 90 A CB 0.195 19.324 19.000 0.214 0.000 1.049 90 A HN 0.396 nan 8.150 nan 0.000 0.529 91 T N -3.878 110.739 114.554 0.105 0.000 2.908 91 T HA 0.454 4.806 4.350 0.003 0.000 0.290 91 T C 0.632 175.357 174.700 0.041 0.000 1.034 91 T CA -0.041 62.118 62.100 0.098 0.000 1.010 91 T CB 1.410 70.327 68.868 0.082 0.000 1.068 91 T HN 0.669 nan 8.240 nan 0.000 0.481 92 C N 0.433 119.761 119.300 0.047 0.000 3.294 92 C HA 0.662 5.124 4.460 0.003 0.000 0.441 92 C C -0.000 175.007 174.990 0.029 0.000 1.364 92 C CA -0.360 58.669 59.018 0.019 0.000 2.059 92 C CB -0.638 27.105 27.740 0.006 0.000 2.925 92 C HN 0.671 nan 8.230 nan 0.000 0.633 93 V N 2.272 122.221 119.914 0.058 0.000 2.686 93 V HA 0.559 4.681 4.120 0.003 0.000 0.306 93 V C -0.915 175.243 176.094 0.106 0.000 1.065 93 V CA -0.207 62.131 62.300 0.064 0.000 0.894 93 V CB 1.829 33.682 31.823 0.051 0.000 1.004 93 V HN 0.390 nan 8.190 nan 0.000 0.424 94 L N 4.660 125.948 121.223 0.109 0.000 2.362 94 L HA 0.756 5.098 4.340 0.003 0.000 0.275 94 L C -0.933 175.999 176.870 0.103 0.000 0.998 94 L CA -0.894 54.053 54.840 0.179 0.000 0.820 94 L CB 2.245 44.450 42.059 0.243 0.000 1.270 94 L HN 0.348 nan 8.230 nan 0.000 0.415 95 V N 1.706 121.654 119.914 0.058 0.000 2.407 95 V HA 0.439 4.561 4.120 0.003 0.000 0.291 95 V C -0.164 175.661 176.094 -0.449 0.000 1.018 95 V CA -0.323 61.927 62.300 -0.084 0.000 0.842 95 V CB 1.793 33.624 31.823 0.014 0.000 0.996 95 V HN 0.813 nan 8.190 nan 0.000 0.426 96 S N 2.754 118.126 115.700 -0.546 0.000 2.503 96 S HA 0.349 4.821 4.470 0.003 0.000 0.301 96 S C 0.845 175.039 174.600 -0.675 0.000 1.087 96 S CA -0.489 57.114 58.200 -0.996 0.000 1.042 96 S CB 1.881 64.624 63.200 -0.763 0.000 1.043 96 S HN 0.831 nan 8.310 nan 0.000 0.489 97 E N 2.086 121.671 120.200 -1.024 0.000 2.267 97 E HA -0.135 4.218 4.350 0.003 0.000 0.197 97 E C 0.617 177.014 176.600 -0.338 0.000 0.998 97 E CA 1.223 57.116 56.400 -0.844 0.000 0.830 97 E CB 0.125 29.389 29.700 -0.727 0.000 0.751 97 E HN 0.730 nan 8.360 nan 0.000 0.491 98 E N 0.503 120.543 120.200 -0.266 0.000 2.478 98 E HA 0.029 4.381 4.350 0.003 0.000 0.194 98 E C -0.354 176.189 176.600 -0.095 0.000 1.045 98 E CA 0.251 56.569 56.400 -0.136 0.000 0.868 98 E CB 0.148 29.806 29.700 -0.070 0.000 0.885 98 E HN 0.185 nan 8.360 nan 0.000 0.505 99 D N 0.693 121.044 120.400 -0.082 0.000 2.308 99 D HA 0.070 4.713 4.640 0.003 0.000 0.242 99 D C 1.046 177.402 176.300 0.093 0.000 1.059 99 D CA -0.298 53.699 54.000 -0.005 0.000 0.830 99 D CB 1.528 42.330 40.800 0.004 0.000 1.161 99 D HN -0.106 nan 8.370 nan 0.000 0.494 100 K N 1.096 121.535 120.400 0.065 0.000 2.148 100 K HA -0.067 4.255 4.320 0.003 0.000 0.204 100 K C -0.152 176.588 176.600 0.233 0.000 1.050 100 K CA 0.693 57.061 56.287 0.134 0.000 0.942 100 K CB -0.086 32.440 32.500 0.042 0.000 0.724 100 K HN 0.224 nan 8.250 nan 0.000 0.446 101 N N 0.310 119.085 118.700 0.124 0.000 2.319 101 N HA 0.394 5.136 4.740 0.003 0.000 0.305 101 N C -1.427 174.107 175.510 0.040 0.000 1.103 101 N CA -0.669 52.423 53.050 0.070 0.000 0.815 101 N CB 1.824 40.335 38.487 0.040 0.000 1.288 101 N HN 0.271 nan 8.380 nan 0.000 0.493 102 A N 1.366 124.188 122.820 0.005 0.000 2.483 102 A HA 0.233 4.555 4.320 0.003 0.000 0.238 102 A C -0.066 177.527 177.584 0.016 0.000 1.070 102 A CA 0.075 52.110 52.037 -0.003 0.000 0.770 102 A CB -0.233 18.758 19.000 -0.015 0.000 1.008 102 A HN 0.653 nan 8.150 nan 0.000 0.497 103 I N 3.321 123.909 120.570 0.030 0.000 2.304 103 I HA 0.172 4.345 4.170 0.003 0.000 0.291 103 I C -0.463 175.673 176.117 0.031 0.000 1.018 103 I CA -0.399 60.922 61.300 0.035 0.000 1.260 103 I CB 0.913 38.948 38.000 0.058 0.000 1.390 103 I HN 0.384 nan 8.210 nan 0.000 0.475 104 I N 7.453 128.032 120.570 0.016 0.000 2.312 104 I HA 0.202 4.374 4.170 0.003 0.000 0.291 104 I C 0.383 176.498 176.117 -0.004 0.000 1.031 104 I CA -0.570 60.734 61.300 0.007 0.000 1.293 104 I CB 1.003 39.003 38.000 0.000 0.000 1.403 104 I HN 0.152 nan 8.210 nan 0.000 0.484 105 V N 6.595 126.503 119.914 -0.010 0.000 2.655 105 V HA -0.015 4.107 4.120 0.003 0.000 0.300 105 V C 0.670 176.735 176.094 -0.049 0.000 1.044 105 V CA -0.563 61.714 62.300 -0.037 0.000 1.095 105 V CB 0.123 31.915 31.823 -0.051 0.000 0.952 105 V HN 0.679 nan 8.190 nan 0.000 0.485 106 E N 6.150 126.311 120.200 -0.066 0.000 2.437 106 E HA 0.047 4.399 4.350 0.003 0.000 0.263 106 E C -1.755 174.805 176.600 -0.066 0.000 1.030 106 E CA -0.961 55.403 56.400 -0.059 0.000 0.934 106 E CB -0.165 29.495 29.700 -0.066 0.000 0.943 106 E HN 0.407 nan 8.360 nan 0.000 0.444 107 P HA -0.282 nan 4.420 nan 0.000 0.217 107 P C 0.954 178.237 177.300 -0.027 0.000 1.151 107 P CA 1.710 64.793 63.100 -0.027 0.000 0.849 107 P CB 0.094 31.786 31.700 -0.013 0.000 0.787 108 E N 0.721 120.899 120.200 -0.036 0.000 2.077 108 E HA -0.199 4.153 4.350 0.003 0.000 0.193 108 E C 1.103 177.657 176.600 -0.077 0.000 0.989 108 E CA 1.255 57.648 56.400 -0.012 0.000 0.800 108 E CB -0.721 28.975 29.700 -0.006 0.000 0.746 108 E HN 0.241 nan 8.360 nan 0.000 0.452 109 K N 0.625 120.845 120.400 -0.300 0.000 2.397 109 K HA 0.181 4.503 4.320 0.003 0.000 0.202 109 K C 0.229 176.635 176.600 -0.323 0.000 1.022 109 K CA -0.390 55.468 56.287 -0.716 0.000 1.141 109 K CB 0.413 32.353 32.500 -0.934 0.000 0.857 109 K HN -0.023 nan 8.250 nan 0.000 0.514 110 R N 1.098 121.522 120.500 -0.126 0.000 2.489 110 R HA 0.116 4.458 4.340 0.003 0.000 0.287 110 R C 0.014 176.317 176.300 0.006 0.000 1.053 110 R CA 0.135 56.205 56.100 -0.050 0.000 1.036 110 R CB 0.502 30.784 30.300 -0.030 0.000 0.966 110 R HN 0.229 nan 8.270 nan 0.000 0.432 111 G N 1.655 110.463 108.800 0.014 0.000 3.140 111 G HA2 0.200 4.163 3.960 0.003 0.000 0.271 111 G HA3 0.200 4.163 3.960 0.003 0.000 0.271 111 G C -0.509 174.375 174.900 -0.026 0.000 1.370 111 G CA -0.654 44.466 45.100 0.032 0.000 1.014 111 G HN 0.676 nan 8.290 nan 0.000 0.541 112 K N -1.375 118.951 120.400 -0.123 0.000 2.374 112 K HA 0.257 4.579 4.320 0.003 0.000 0.196 112 K C -0.717 175.694 176.600 -0.314 0.000 1.023 112 K CA -0.063 56.077 56.287 -0.246 0.000 1.103 112 K CB 0.136 32.426 32.500 -0.349 0.000 0.848 112 K HN 0.298 nan 8.250 nan 0.000 0.528 113 Y N 1.065 121.389 120.300 0.039 0.000 2.352 113 Y HA 0.324 4.876 4.550 0.004 0.000 0.326 113 Y C 0.054 175.995 175.900 0.069 0.000 1.166 113 Y CA -1.246 56.886 58.100 0.053 0.000 1.182 113 Y CB 1.663 40.145 38.460 0.037 0.000 1.216 113 Y HN -0.293 nan 8.280 nan 0.000 0.474 114 V N 4.172 124.263 119.914 0.296 0.000 2.398 114 V HA 0.461 4.583 4.120 0.003 0.000 0.286 114 V C -0.675 175.582 176.094 0.272 0.000 1.026 114 V CA -0.839 61.607 62.300 0.242 0.000 0.868 114 V CB 1.379 33.341 31.823 0.232 0.000 0.982 114 V HN 0.502 nan 8.190 nan 0.000 0.443 115 V N 3.995 124.054 119.914 0.242 0.000 2.487 115 V HA 0.432 4.554 4.120 0.003 0.000 0.298 115 V C -0.266 176.034 176.094 0.343 0.000 1.028 115 V CA -0.479 61.978 62.300 0.262 0.000 0.860 115 V CB 1.726 33.676 31.823 0.212 0.000 0.991 115 V HN 0.956 nan 8.190 nan 0.000 0.427 116 C N 6.291 125.794 119.300 0.338 0.000 2.351 116 C HA 0.899 5.361 4.460 0.003 0.000 0.326 116 C C -0.303 174.919 174.990 0.388 0.000 1.272 116 C CA -0.823 58.379 59.018 0.308 0.000 1.650 116 C CB -0.151 27.779 27.740 0.316 0.000 2.257 116 C HN 0.855 nan 8.230 nan 0.000 0.505 117 F N 0.301 120.354 119.950 0.171 0.000 2.645 117 F HA 0.674 5.203 4.527 0.004 0.000 0.310 117 F C -1.117 174.661 175.800 -0.037 0.000 1.102 117 F CA -1.107 56.975 58.000 0.137 0.000 0.952 117 F CB 1.118 40.193 39.000 0.126 0.000 1.326 117 F HN 0.323 nan 8.300 nan 0.000 0.456 118 D N 3.828 124.327 120.400 0.165 0.000 2.464 118 D HA 0.372 5.014 4.640 0.003 0.000 0.243 118 D C -1.703 174.732 176.300 0.225 0.000 1.104 118 D CA -2.624 51.385 54.000 0.014 0.000 0.883 118 D CB 1.716 42.592 40.800 0.127 0.000 1.050 118 D HN 0.292 nan 8.370 nan 0.000 0.524 119 P HA -0.139 nan 4.420 nan 0.000 0.216 119 P C 0.342 177.773 177.300 0.219 0.000 1.154 119 P CA 0.595 63.885 63.100 0.316 0.000 0.865 119 P CB 0.773 32.655 31.700 0.303 0.000 0.789 120 L N -0.069 121.248 121.223 0.157 0.000 2.492 120 L HA 0.376 4.718 4.340 0.003 0.000 0.259 120 L C -1.052 175.883 176.870 0.108 0.000 1.229 120 L CA -0.945 53.987 54.840 0.154 0.000 0.903 120 L CB 0.647 42.776 42.059 0.117 0.000 1.114 120 L HN -0.286 nan 8.230 nan 0.000 0.494 121 D N 2.665 123.126 120.400 0.102 0.000 2.389 121 D HA 0.514 5.156 4.640 0.003 0.000 0.247 121 D C 1.040 177.368 176.300 0.046 0.000 1.128 121 D CA 1.498 55.535 54.000 0.062 0.000 0.884 121 D CB 0.947 41.770 40.800 0.037 0.000 1.194 121 D HN 0.817 nan 8.370 nan 0.000 0.441 122 G N 2.465 111.289 108.800 0.041 0.000 2.288 122 G HA2 -0.256 3.706 3.960 0.003 0.000 0.205 122 G HA3 -0.256 3.706 3.960 0.003 0.000 0.205 122 G C 0.969 175.897 174.900 0.048 0.000 1.071 122 G CA 0.490 45.610 45.100 0.034 0.000 0.788 122 G HN 0.563 nan 8.290 nan 0.000 0.491 123 S N 0.245 115.977 115.700 0.053 0.000 2.372 123 S HA -0.225 4.247 4.470 0.003 0.000 0.227 123 S C 2.856 177.487 174.600 0.052 0.000 1.044 123 S CA 2.821 61.051 58.200 0.050 0.000 1.050 123 S CB -0.277 62.951 63.200 0.047 0.000 0.901 123 S HN 1.911 nan 8.310 nan 0.000 0.447 124 S N 0.783 116.520 115.700 0.061 0.000 2.474 124 S HA 0.044 4.517 4.470 0.003 0.000 0.235 124 S C 1.427 176.058 174.600 0.052 0.000 0.997 124 S CA 0.943 59.181 58.200 0.063 0.000 0.949 124 S CB -0.455 62.795 63.200 0.085 0.000 0.766 124 S HN 0.572 nan 8.310 nan 0.000 0.517 125 N N 0.763 119.490 118.700 0.045 0.000 2.280 125 N HA 0.351 5.093 4.740 0.003 0.000 0.192 125 N C 1.243 176.775 175.510 0.038 0.000 1.109 125 N CA 0.122 53.193 53.050 0.036 0.000 0.855 125 N CB -0.093 38.407 38.487 0.022 0.000 0.974 125 N HN 0.465 nan 8.380 nan 0.000 0.482 126 I N 0.971 121.565 120.570 0.041 0.000 2.142 126 I HA -0.254 3.918 4.170 0.003 0.000 0.240 126 I C 1.302 177.440 176.117 0.035 0.000 1.078 126 I CA 1.301 62.625 61.300 0.041 0.000 1.343 126 I CB -0.036 37.987 38.000 0.040 0.000 1.046 126 I HN -0.056 nan 8.210 nan 0.000 0.405 127 D N 0.263 120.684 120.400 0.035 0.000 2.269 127 D HA -0.108 4.534 4.640 0.003 0.000 0.208 127 D C 1.852 178.171 176.300 0.030 0.000 0.963 127 D CA 1.083 55.103 54.000 0.033 0.000 0.864 127 D CB -0.231 40.589 40.800 0.033 0.000 0.936 127 D HN 0.516 nan 8.370 nan 0.000 0.505 128 C N -0.538 118.781 119.300 0.030 0.000 2.693 128 C HA 0.439 4.901 4.460 0.003 0.000 0.286 128 C C 1.401 176.406 174.990 0.025 0.000 1.277 128 C CA -0.606 58.428 59.018 0.027 0.000 1.705 128 C CB -1.401 26.356 27.740 0.028 0.000 1.879 128 C HN 0.332 nan 8.230 nan 0.000 0.607 129 L N -0.846 120.393 121.223 0.026 0.000 4.232 129 L HA -0.161 4.181 4.340 0.003 0.000 0.415 129 L C 0.372 177.259 176.870 0.028 0.000 1.168 129 L CA -0.045 54.810 54.840 0.026 0.000 0.966 129 L CB -2.322 39.749 42.059 0.020 0.000 2.052 129 L HN 0.414 nan 8.230 nan 0.000 0.887 130 V N -0.172 119.758 119.914 0.027 0.000 2.953 130 V HA 0.211 4.333 4.120 0.003 0.000 0.304 130 V C 1.305 177.415 176.094 0.027 0.000 1.073 130 V CA 0.004 62.316 62.300 0.021 0.000 1.064 130 V CB 1.745 33.576 31.823 0.013 0.000 1.047 130 V HN 0.315 nan 8.190 nan 0.000 0.478 131 S N 3.987 119.698 115.700 0.018 0.000 2.573 131 S HA 0.227 4.700 4.470 0.003 0.000 0.297 131 S C -0.110 174.503 174.600 0.023 0.000 1.280 131 S CA 0.201 58.414 58.200 0.023 0.000 1.061 131 S CB -0.384 62.810 63.200 -0.011 0.000 0.812 131 S HN 0.580 nan 8.310 nan 0.000 0.500 132 I N -1.196 119.418 120.570 0.073 0.000 3.264 132 I HA 1.044 5.216 4.170 0.003 0.000 0.315 132 I C 0.162 176.342 176.117 0.105 0.000 1.154 132 I CA -1.230 60.125 61.300 0.092 0.000 0.962 132 I CB 2.066 40.150 38.000 0.141 0.000 1.265 132 I HN 0.681 nan 8.210 nan 0.000 0.463 133 G N 0.287 109.142 108.800 0.091 0.000 2.554 133 G HA2 0.580 4.542 3.960 0.003 0.000 0.306 133 G HA3 0.580 4.542 3.960 0.003 0.000 0.306 133 G C -1.762 173.190 174.900 0.087 0.000 1.320 133 G CA -0.501 44.541 45.100 -0.096 0.000 0.800 133 G HN 0.666 nan 8.290 nan 0.000 0.481 134 T N 0.618 115.194 114.554 0.036 0.000 2.824 134 T HA 0.656 5.008 4.350 0.003 0.000 0.282 134 T C -0.361 174.465 174.700 0.210 0.000 0.993 134 T CA -0.112 62.107 62.100 0.199 0.000 0.967 134 T CB 1.180 70.215 68.868 0.279 0.000 0.960 134 T HN 0.438 nan 8.240 nan 0.000 0.441 135 I N 4.041 124.752 120.570 0.236 0.000 2.530 135 I HA 0.710 4.882 4.170 0.003 0.000 0.297 135 I C -0.888 175.410 176.117 0.301 0.000 1.011 135 I CA -1.153 60.257 61.300 0.184 0.000 1.107 135 I CB 1.587 39.656 38.000 0.116 0.000 1.285 135 I HN 0.650 nan 8.210 nan 0.000 0.436 136 F N 2.578 122.611 119.950 0.137 0.000 2.631 136 F HA 0.934 5.463 4.527 0.003 0.000 0.308 136 F C -0.509 175.308 175.800 0.029 0.000 1.097 136 F CA -0.918 57.156 58.000 0.123 0.000 0.952 136 F CB 1.577 40.615 39.000 0.062 0.000 1.307 136 F HN 0.428 nan 8.300 nan 0.000 0.450 137 G N 2.274 111.187 108.800 0.188 0.000 2.662 137 G HA2 0.692 4.654 3.960 0.003 0.000 0.302 137 G HA3 0.692 4.654 3.960 0.003 0.000 0.302 137 G C -1.964 172.894 174.900 -0.070 0.000 1.389 137 G CA -0.962 44.090 45.100 -0.080 0.000 0.998 137 G HN 0.806 nan 8.290 nan 0.000 0.502 138 I N 1.323 121.741 120.570 -0.253 0.000 2.436 138 I HA 0.421 4.593 4.170 0.003 0.000 0.289 138 I C -1.116 174.821 176.117 -0.301 0.000 1.010 138 I CA -0.796 60.402 61.300 -0.170 0.000 1.098 138 I CB 1.966 39.891 38.000 -0.124 0.000 1.266 138 I HN 0.377 nan 8.210 nan 0.000 0.434 139 Y N 3.979 124.344 120.300 0.108 0.000 2.562 139 Y HA 0.582 5.134 4.550 0.004 0.000 0.343 139 Y C 0.068 176.107 175.900 0.232 0.000 1.025 139 Y CA -0.887 57.283 58.100 0.117 0.000 1.082 139 Y CB 1.674 40.175 38.460 0.068 0.000 1.264 139 Y HN 0.435 nan 8.280 nan 0.000 0.478 140 R N 1.946 122.659 120.500 0.355 0.000 2.368 140 R HA 0.297 4.639 4.340 0.003 0.000 0.302 140 R C -0.551 175.796 176.300 0.078 0.000 1.002 140 R CA -0.871 55.332 56.100 0.171 0.000 0.929 140 R CB 0.777 31.143 30.300 0.110 0.000 1.073 140 R HN 0.687 nan 8.270 nan 0.000 0.464 141 K N 3.524 123.917 120.400 -0.011 0.000 2.436 141 K HA -0.010 4.312 4.320 0.003 0.000 0.282 141 K C -0.794 175.792 176.600 -0.023 0.000 1.044 141 K CA 0.161 56.440 56.287 -0.013 0.000 1.028 141 K CB 0.387 32.866 32.500 -0.036 0.000 0.919 141 K HN 0.546 nan 8.250 nan 0.000 0.474 142 N N 3.070 121.762 118.700 -0.014 0.000 3.194 142 N HA 0.092 4.834 4.740 0.003 0.000 0.271 142 N C -1.269 174.229 175.510 -0.020 0.000 1.308 142 N CA -0.131 52.911 53.050 -0.014 0.000 1.042 142 N CB 1.088 39.572 38.487 -0.006 0.000 1.310 142 N HN 0.523 nan 8.380 nan 0.000 0.502 143 S N -0.921 114.765 115.700 -0.023 0.000 2.645 143 S HA 0.263 4.735 4.470 0.003 0.000 0.268 143 S C 0.234 174.821 174.600 -0.022 0.000 1.110 143 S CA -0.435 57.752 58.200 -0.021 0.000 0.823 143 S CB 0.351 63.537 63.200 -0.023 0.000 1.091 143 S HN 0.321 nan 8.310 nan 0.000 0.466 144 T N -0.953 113.590 114.554 -0.018 0.000 3.010 144 T HA 0.329 4.681 4.350 0.003 0.000 0.257 144 T C 0.059 174.749 174.700 -0.015 0.000 1.020 144 T CA -0.167 61.923 62.100 -0.017 0.000 0.938 144 T CB -0.294 68.565 68.868 -0.014 0.000 1.049 144 T HN 0.498 nan 8.240 nan 0.000 0.522 145 D N 2.366 122.757 120.400 -0.016 0.000 2.363 145 D HA 0.105 4.747 4.640 0.003 0.000 0.240 145 D C 0.292 176.583 176.300 -0.014 0.000 1.236 145 D CA -0.130 53.862 54.000 -0.014 0.000 0.927 145 D CB 0.763 41.554 40.800 -0.015 0.000 1.150 145 D HN 0.462 nan 8.370 nan 0.000 0.458 146 E N 1.169 121.361 120.200 -0.012 0.000 2.413 146 E HA 0.036 4.388 4.350 0.003 0.000 0.263 146 E C -2.066 174.527 176.600 -0.012 0.000 1.015 146 E CA -1.301 55.092 56.400 -0.012 0.000 0.916 146 E CB 0.466 30.160 29.700 -0.010 0.000 0.947 146 E HN 0.098 nan 8.360 nan 0.000 0.440 147 P HA -0.050 nan 4.420 nan 0.000 0.264 147 P C -1.051 176.244 177.300 -0.009 0.000 1.193 147 P CA 0.167 63.261 63.100 -0.010 0.000 0.763 147 P CB 0.928 32.625 31.700 -0.006 0.000 0.810 148 S N 0.875 116.568 115.700 -0.011 0.000 2.705 148 S HA 0.262 4.734 4.470 0.003 0.000 0.280 148 S C 1.123 175.714 174.600 -0.016 0.000 1.174 148 S CA -0.604 57.589 58.200 -0.012 0.000 0.823 148 S CB 1.355 64.546 63.200 -0.016 0.000 1.162 148 S HN 0.452 nan 8.310 nan 0.000 0.487 149 E N 0.913 121.100 120.200 -0.021 0.000 2.209 149 E HA -0.160 4.192 4.350 0.003 0.000 0.196 149 E C 1.349 177.922 176.600 -0.045 0.000 0.993 149 E CA 1.060 57.441 56.400 -0.032 0.000 0.819 149 E CB -0.482 29.194 29.700 -0.039 0.000 0.745 149 E HN 0.627 nan 8.360 nan 0.000 0.477 150 K N 0.705 121.079 120.400 -0.043 0.000 2.211 150 K HA -0.155 4.167 4.320 0.003 0.000 0.204 150 K C 1.469 178.029 176.600 -0.067 0.000 1.047 150 K CA 1.472 57.727 56.287 -0.053 0.000 0.935 150 K CB -0.111 32.364 32.500 -0.042 0.000 0.728 150 K HN 0.262 nan 8.250 nan 0.000 0.452 151 D N 0.496 120.864 120.400 -0.053 0.000 2.310 151 D HA -0.093 4.549 4.640 0.003 0.000 0.212 151 D C 1.459 177.704 176.300 -0.093 0.000 0.965 151 D CA 0.792 54.757 54.000 -0.058 0.000 0.879 151 D CB 0.186 40.972 40.800 -0.024 0.000 0.921 151 D HN 0.237 nan 8.370 nan 0.000 0.510 152 A N 0.132 122.899 122.820 -0.089 0.000 2.238 152 A HA 0.131 4.453 4.320 0.003 0.000 0.210 152 A C 1.349 178.805 177.584 -0.214 0.000 1.179 152 A CA -0.157 51.811 52.037 -0.114 0.000 0.827 152 A CB -0.034 18.952 19.000 -0.023 0.000 0.856 152 A HN 0.122 nan 8.150 nan 0.000 0.488 153 L N 1.490 122.604 121.223 -0.183 0.000 2.480 153 L HA 0.190 4.532 4.340 0.003 0.000 0.243 153 L C -0.253 176.484 176.870 -0.222 0.000 1.315 153 L CA -0.007 54.728 54.840 -0.175 0.000 1.231 153 L CB -0.417 41.575 42.059 -0.113 0.000 1.444 153 L HN 0.424 nan 8.230 nan 0.000 0.409 154 Q N 1.971 121.543 119.800 -0.380 0.000 2.348 154 Q HA 0.496 4.838 4.340 0.003 0.000 0.271 154 Q C -2.369 173.470 176.000 -0.268 0.000 1.067 154 Q CA -2.059 53.517 55.803 -0.378 0.000 0.839 154 Q CB 2.526 30.895 28.738 -0.616 0.000 1.354 154 Q HN 0.098 nan 8.270 nan 0.000 0.447 155 P HA -0.029 nan 4.420 nan 0.000 0.272 155 P C 0.343 177.726 177.300 0.138 0.000 1.223 155 P CA 0.108 63.212 63.100 0.007 0.000 0.784 155 P CB 0.760 32.471 31.700 0.018 0.000 0.923 156 G N 3.119 112.028 108.800 0.182 0.000 2.485 156 G HA2 -0.291 3.671 3.960 0.003 0.000 0.221 156 G HA3 -0.291 3.671 3.960 0.003 0.000 0.221 156 G C 1.460 176.512 174.900 0.253 0.000 1.115 156 G CA 0.503 45.760 45.100 0.262 0.000 0.751 156 G HN 0.699 nan 8.290 nan 0.000 0.567 157 R N 0.021 120.640 120.500 0.199 0.000 2.249 157 R HA 0.005 4.347 4.340 0.003 0.000 0.230 157 R C 1.405 177.830 176.300 0.209 0.000 1.121 157 R CA 1.387 57.603 56.100 0.193 0.000 0.997 157 R CB -0.389 29.985 30.300 0.124 0.000 0.867 157 R HN 0.159 nan 8.270 nan 0.000 0.465 158 N N 0.694 119.543 118.700 0.248 0.000 2.412 158 N HA 0.119 4.861 4.740 0.003 0.000 0.184 158 N C 0.083 175.756 175.510 0.271 0.000 1.101 158 N CA 0.180 53.387 53.050 0.261 0.000 0.881 158 N CB 0.083 38.712 38.487 0.237 0.000 0.969 158 N HN 0.156 nan 8.380 nan 0.000 0.459 159 L N 0.850 122.126 121.223 0.088 0.000 2.514 159 L HA -0.030 4.312 4.340 0.003 0.000 0.280 159 L C 1.577 178.276 176.870 -0.284 0.000 1.223 159 L CA -0.206 54.385 54.840 -0.416 0.000 0.864 159 L CB 0.679 42.223 42.059 -0.858 0.000 1.118 159 L HN 0.014 nan 8.230 nan 0.000 0.494 160 V N -0.438 119.325 119.914 -0.252 0.000 3.565 160 V HA 0.581 4.703 4.120 0.003 0.000 0.260 160 V C 0.534 176.541 176.094 -0.145 0.000 1.231 160 V CA 0.584 62.833 62.300 -0.085 0.000 1.100 160 V CB 0.011 31.853 31.823 0.031 0.000 0.807 160 V HN 0.760 nan 8.190 nan 0.000 0.454 161 A N -0.581 122.041 122.820 -0.330 0.000 2.594 161 A HA 0.954 5.276 4.320 0.003 0.000 0.296 161 A C -0.779 176.616 177.584 -0.315 0.000 1.056 161 A CA 0.074 51.983 52.037 -0.213 0.000 0.693 161 A CB 1.203 20.167 19.000 -0.061 0.000 1.278 161 A HN 1.767 nan 8.150 nan 0.000 0.408 162 A N -0.105 122.580 122.820 -0.224 0.000 2.601 162 A HA 1.062 5.384 4.320 0.003 0.000 0.291 162 A C -0.045 177.209 177.584 -0.550 0.000 1.075 162 A CA 0.207 52.009 52.037 -0.391 0.000 0.671 162 A CB 0.946 19.712 19.000 -0.391 0.000 1.277 162 A HN 2.822 nan 8.150 nan 0.000 0.417 163 G N -1.123 106.962 108.800 -1.192 0.000 2.335 163 G HA2 0.704 4.666 3.960 0.003 0.000 0.291 163 G HA3 0.704 4.666 3.960 0.003 0.000 0.291 163 G C -1.480 172.849 174.900 -0.953 0.000 1.261 163 G CA 0.517 45.024 45.100 -0.988 0.000 0.871 163 G HN 2.327 nan 8.290 nan 0.000 0.491 164 Y N -2.664 117.376 120.300 -0.432 0.000 2.677 164 Y HA 0.844 5.396 4.550 0.004 0.000 0.334 164 Y C -0.468 175.380 175.900 -0.087 0.000 1.196 164 Y CA -1.396 56.592 58.100 -0.187 0.000 1.059 164 Y CB 1.135 39.480 38.460 -0.191 0.000 1.315 164 Y HN 1.532 nan 8.280 nan 0.000 0.455 165 A N 2.167 125.043 122.820 0.093 0.000 2.330 165 A HA 0.704 5.026 4.320 0.003 0.000 0.313 165 A C -2.047 175.306 177.584 -0.385 0.000 1.124 165 A CA -0.669 51.287 52.037 -0.135 0.000 0.774 165 A CB 1.210 20.133 19.000 -0.129 0.000 1.198 165 A HN 0.898 nan 8.150 nan 0.000 0.465 166 L N 3.018 124.051 121.223 -0.316 0.000 2.287 166 L HA 0.616 4.959 4.340 0.003 0.000 0.287 166 L C -1.525 175.124 176.870 -0.368 0.000 1.022 166 L CA -0.312 54.309 54.840 -0.364 0.000 0.814 166 L CB 0.500 42.408 42.059 -0.251 0.000 1.217 166 L HN 0.567 nan 8.230 nan 0.000 0.420 167 Y N 5.449 125.766 120.300 0.027 0.000 2.821 167 Y HA 0.612 5.164 4.550 0.003 0.000 0.331 167 Y C 0.933 176.836 175.900 0.006 0.000 1.251 167 Y CA -0.325 57.791 58.100 0.026 0.000 1.494 167 Y CB 0.223 38.702 38.460 0.031 0.000 1.493 167 Y HN 0.712 nan 8.280 nan 0.000 0.496 168 G N 0.364 109.209 108.800 0.075 0.000 3.134 168 G HA2 0.156 4.118 3.960 0.003 0.000 0.158 168 G HA3 0.156 4.118 3.960 0.003 0.000 0.158 168 G C 1.095 176.026 174.900 0.052 0.000 1.334 168 G CA 0.017 45.144 45.100 0.044 0.000 1.001 168 G HN 0.383 nan 8.290 nan 0.000 0.600 169 S N -0.590 115.132 115.700 0.037 0.000 2.399 169 S HA 0.322 4.794 4.470 0.003 0.000 0.231 169 S C 0.988 175.611 174.600 0.039 0.000 1.022 169 S CA 1.259 59.480 58.200 0.036 0.000 0.983 169 S CB -0.309 62.911 63.200 0.034 0.000 0.803 169 S HN 1.335 nan 8.310 nan 0.000 0.480 170 A N 0.121 122.966 122.820 0.043 0.000 2.527 170 A HA 0.702 5.024 4.320 0.003 0.000 0.293 170 A C -0.576 177.045 177.584 0.061 0.000 1.117 170 A CA -0.729 51.336 52.037 0.046 0.000 0.723 170 A CB 1.201 20.224 19.000 0.038 0.000 1.313 170 A HN 0.145 nan 8.150 nan 0.000 0.411 171 T N 1.816 116.420 114.554 0.083 0.000 2.749 171 T HA 0.558 4.910 4.350 0.003 0.000 0.287 171 T C -0.319 174.473 174.700 0.153 0.000 0.970 171 T CA 0.122 62.304 62.100 0.136 0.000 0.980 171 T CB 0.326 69.328 68.868 0.224 0.000 0.924 171 T HN 0.614 nan 8.240 nan 0.000 0.456 172 M N 4.598 124.256 119.600 0.097 0.000 2.464 172 M HA 0.639 5.121 4.480 0.003 0.000 0.308 172 M C -1.911 174.416 176.300 0.045 0.000 1.127 172 M CA -1.008 54.361 55.300 0.115 0.000 0.913 172 M CB 1.853 34.436 32.600 -0.029 0.000 1.689 172 M HN 0.524 nan 8.290 nan 0.000 0.445 173 L N 5.250 126.495 121.223 0.037 0.000 2.313 173 L HA 0.682 5.024 4.340 0.003 0.000 0.283 173 L C -1.602 175.163 176.870 -0.175 0.000 1.013 173 L CA -0.739 53.970 54.840 -0.218 0.000 0.816 173 L CB 1.727 43.367 42.059 -0.699 0.000 1.236 173 L HN 0.571 nan 8.230 nan 0.000 0.419 174 V N 5.942 125.614 119.914 -0.403 0.000 2.384 174 V HA 0.400 4.522 4.120 0.003 0.000 0.287 174 V C -0.465 175.413 176.094 -0.360 0.000 1.020 174 V CA -0.548 61.493 62.300 -0.433 0.000 0.850 174 V CB 1.674 32.977 31.823 -0.868 0.000 0.987 174 V HN 0.529 nan 8.190 nan 0.000 0.436 175 L N 5.432 126.581 121.223 -0.123 0.000 2.349 175 L HA 0.922 5.264 4.340 0.003 0.000 0.278 175 L C 0.002 176.884 176.870 0.020 0.000 0.996 175 L CA -0.235 54.582 54.840 -0.038 0.000 0.825 175 L CB 1.435 43.491 42.059 -0.004 0.000 1.243 175 L HN 0.699 nan 8.230 nan 0.000 0.412 176 A N 6.463 129.315 122.820 0.053 0.000 2.330 176 A HA 0.926 5.248 4.320 0.003 0.000 0.327 176 A C -0.632 177.140 177.584 0.312 0.000 1.155 176 A CA -0.552 51.580 52.037 0.159 0.000 0.803 176 A CB 0.957 20.072 19.000 0.191 0.000 1.208 176 A HN 0.805 nan 8.150 nan 0.000 0.477 177 M N 1.494 121.263 119.600 0.282 0.000 2.716 177 M HA 0.251 4.734 4.480 0.003 0.000 0.278 177 M C 1.032 177.470 176.300 0.231 0.000 1.281 177 M CA -0.699 54.779 55.300 0.296 0.000 0.814 177 M CB 1.703 34.428 32.600 0.208 0.000 1.719 177 M HN 0.429 nan 8.290 nan 0.000 0.457 178 V N 2.135 122.180 119.914 0.219 0.000 2.313 178 V HA -0.313 3.809 4.120 0.003 0.000 0.253 178 V C 1.928 178.061 176.094 0.065 0.000 1.070 178 V CA 2.930 65.312 62.300 0.136 0.000 1.057 178 V CB -0.590 31.303 31.823 0.117 0.000 0.653 178 V HN 0.955 nan 8.190 nan 0.000 0.450 179 N N -0.321 118.425 118.700 0.078 0.000 2.446 179 N HA 0.231 4.973 4.740 0.003 0.000 0.179 179 N C 0.712 176.254 175.510 0.054 0.000 1.054 179 N CA 1.167 54.253 53.050 0.060 0.000 0.905 179 N CB 0.606 39.135 38.487 0.070 0.000 0.973 179 N HN 0.681 nan 8.380 nan 0.000 0.448 180 G N -0.691 108.144 108.800 0.057 0.000 2.356 180 G HA2 0.222 4.184 3.960 0.003 0.000 0.288 180 G HA3 0.222 4.184 3.960 0.003 0.000 0.288 180 G C -2.132 172.794 174.900 0.044 0.000 1.302 180 G CA -0.486 44.632 45.100 0.031 0.000 0.887 180 G HN 0.030 nan 8.290 nan 0.000 0.521 181 V N 1.631 121.551 119.914 0.010 0.000 2.459 181 V HA 0.646 4.768 4.120 0.003 0.000 0.295 181 V C -0.502 175.568 176.094 -0.041 0.000 1.029 181 V CA -1.001 61.294 62.300 -0.008 0.000 0.874 181 V CB 1.609 33.413 31.823 -0.031 0.000 0.985 181 V HN 0.647 nan 8.190 nan 0.000 0.438 182 N N 2.104 120.759 118.700 -0.074 0.000 2.225 182 N HA 0.510 5.252 4.740 0.003 0.000 0.298 182 N C -1.358 174.009 175.510 -0.239 0.000 1.076 182 N CA -0.345 52.563 53.050 -0.236 0.000 0.792 182 N CB 2.255 40.473 38.487 -0.448 0.000 1.498 182 N HN 0.573 nan 8.380 nan 0.000 0.474 183 C N 1.984 121.063 119.300 -0.368 0.000 2.329 183 C HA 0.623 5.085 4.460 0.003 0.000 0.329 183 C C -0.535 174.219 174.990 -0.394 0.000 1.275 183 C CA -0.726 58.164 59.018 -0.212 0.000 1.726 183 C CB -1.194 26.500 27.740 -0.077 0.000 2.291 183 C HN 0.525 nan 8.230 nan 0.000 0.514 184 F N 2.778 122.673 119.950 -0.093 0.000 2.507 184 F HA 0.598 5.128 4.527 0.005 0.000 0.325 184 F C 0.151 176.048 175.800 0.161 0.000 1.116 184 F CA -0.921 57.087 58.000 0.013 0.000 0.930 184 F CB 1.311 40.304 39.000 -0.011 0.000 1.146 184 F HN 0.401 nan 8.300 nan 0.000 0.447 185 M N 4.040 123.814 119.600 0.291 0.000 2.264 185 M HA 0.505 4.987 4.480 0.003 0.000 0.352 185 M C -1.346 175.058 176.300 0.173 0.000 1.173 185 M CA -0.833 54.594 55.300 0.213 0.000 1.075 185 M CB 1.099 33.757 32.600 0.096 0.000 1.621 185 M HN 0.533 nan 8.290 nan 0.000 0.457 186 L N 5.089 126.327 121.223 0.024 0.000 2.281 186 L HA 0.360 4.703 4.340 0.003 0.000 0.285 186 L C -0.845 175.909 176.870 -0.194 0.000 1.074 186 L CA 0.332 54.941 54.840 -0.385 0.000 0.817 186 L CB 0.356 42.048 42.059 -0.611 0.000 1.168 186 L HN 0.669 nan 8.230 nan 0.000 0.434 187 D N 7.540 127.832 120.400 -0.180 0.000 2.456 187 D HA 0.249 4.891 4.640 0.003 0.000 0.219 187 D C -1.767 174.458 176.300 -0.124 0.000 1.126 187 D CA -2.116 51.825 54.000 -0.099 0.000 0.890 187 D CB 1.445 42.211 40.800 -0.057 0.000 1.025 187 D HN 0.427 nan 8.370 nan 0.000 0.511 188 P HA -0.114 nan 4.420 nan 0.000 0.225 188 P C 1.028 178.289 177.300 -0.066 0.000 1.148 188 P CA 0.501 63.545 63.100 -0.093 0.000 0.779 188 P CB 0.321 31.982 31.700 -0.065 0.000 0.780 189 A N 0.823 123.613 122.820 -0.051 0.000 1.969 189 A HA -0.083 4.239 4.320 0.003 0.000 0.218 189 A C 2.091 179.653 177.584 -0.036 0.000 1.169 189 A CA 1.556 53.572 52.037 -0.036 0.000 0.635 189 A CB -1.128 17.857 19.000 -0.026 0.000 0.810 189 A HN 0.408 nan 8.150 nan 0.000 0.445 190 I N -5.770 114.772 120.570 -0.046 0.000 4.240 190 I HA 0.505 4.678 4.170 0.003 0.000 0.331 190 I C 0.976 177.061 176.117 -0.054 0.000 1.381 190 I CA 0.308 61.585 61.300 -0.039 0.000 1.136 190 I CB 0.100 38.084 38.000 -0.026 0.000 1.137 190 I HN 0.300 nan 8.210 nan 0.000 0.411 191 G N 2.156 110.904 108.800 -0.087 0.000 2.314 191 G HA2 -0.294 3.669 3.960 0.003 0.000 0.292 191 G HA3 -0.294 3.669 3.960 0.003 0.000 0.292 191 G C -0.380 174.445 174.900 -0.126 0.000 1.059 191 G CA 0.692 45.722 45.100 -0.118 0.000 0.982 191 G HN 0.655 nan 8.290 nan 0.000 0.505 192 E N -1.139 118.966 120.200 -0.158 0.000 2.292 192 E HA 0.695 5.047 4.350 0.003 0.000 0.272 192 E C -0.597 175.919 176.600 -0.141 0.000 0.881 192 E CA -0.933 55.413 56.400 -0.089 0.000 0.754 192 E CB 0.802 30.498 29.700 -0.008 0.000 1.201 192 E HN 0.081 nan 8.360 nan 0.000 0.425 193 F N 3.998 123.969 119.950 0.035 0.000 2.420 193 F HA 0.355 4.883 4.527 0.002 0.000 0.352 193 F C 0.012 175.912 175.800 0.168 0.000 1.108 193 F CA -0.474 57.574 58.000 0.079 0.000 1.162 193 F CB 0.637 39.639 39.000 0.003 0.000 1.118 193 F HN 0.286 nan 8.300 nan 0.000 0.510 194 I N 5.307 126.077 120.570 0.333 0.000 2.354 194 I HA 0.171 4.343 4.170 0.003 0.000 0.292 194 I C -0.335 175.889 176.117 0.178 0.000 0.989 194 I CA -1.092 60.350 61.300 0.238 0.000 1.188 194 I CB 1.297 39.362 38.000 0.108 0.000 1.342 194 I HN 0.320 nan 8.210 nan 0.000 0.457 195 L N 8.638 129.899 121.223 0.063 0.000 2.500 195 L HA 0.088 4.430 4.340 0.003 0.000 0.272 195 L C 0.791 177.517 176.870 -0.241 0.000 1.149 195 L CA 0.629 55.213 54.840 -0.427 0.000 0.897 195 L CB 0.551 42.368 42.059 -0.403 0.000 1.178 195 L HN 0.529 nan 8.230 nan 0.000 0.473 196 V N 0.036 119.793 119.914 -0.262 0.000 3.502 196 V HA 0.515 4.637 4.120 0.003 0.000 0.288 196 V C 0.073 176.085 176.094 -0.136 0.000 1.461 196 V CA 0.014 62.235 62.300 -0.131 0.000 1.029 196 V CB 0.303 32.093 31.823 -0.054 0.000 0.843 196 V HN 0.761 nan 8.190 nan 0.000 0.438 197 D N 1.343 121.611 120.400 -0.219 0.000 2.470 197 D HA 0.396 5.038 4.640 0.003 0.000 0.233 197 D C -0.815 175.357 176.300 -0.212 0.000 1.372 197 D CA -0.258 53.645 54.000 -0.162 0.000 0.994 197 D CB 2.433 43.169 40.800 -0.106 0.000 1.377 197 D HN 0.297 nan 8.370 nan 0.000 0.586 198 R N 1.292 121.706 120.500 -0.144 0.000 2.404 198 R HA 0.176 4.518 4.340 0.003 0.000 0.291 198 R C -0.042 176.225 176.300 -0.056 0.000 1.025 198 R CA -0.568 55.467 56.100 -0.108 0.000 0.991 198 R CB 0.802 31.074 30.300 -0.048 0.000 1.053 198 R HN 0.285 nan 8.270 nan 0.000 0.479 199 D N 1.408 121.791 120.400 -0.029 0.000 2.740 199 D HA -0.148 4.494 4.640 0.003 0.000 0.231 199 D C -0.705 175.582 176.300 -0.021 0.000 1.194 199 D CA 0.447 54.444 54.000 -0.006 0.000 0.673 199 D CB -0.455 40.352 40.800 0.012 0.000 0.995 199 D HN 0.153 nan 8.370 nan 0.000 0.411 200 V N 1.881 121.773 119.914 -0.036 0.000 2.694 200 V HA 0.028 4.150 4.120 0.003 0.000 0.306 200 V C 0.982 177.063 176.094 -0.021 0.000 1.054 200 V CA 0.517 62.798 62.300 -0.032 0.000 1.161 200 V CB 1.093 32.893 31.823 -0.038 0.000 0.916 200 V HN 0.132 nan 8.190 nan 0.000 0.490 201 K N 4.496 124.887 120.400 -0.015 0.000 2.443 201 K HA 0.533 4.855 4.320 0.003 0.000 0.252 201 K C -0.529 176.069 176.600 -0.003 0.000 0.933 201 K CA -0.703 55.578 56.287 -0.010 0.000 0.792 201 K CB 2.776 35.272 32.500 -0.007 0.000 1.185 201 K HN 0.629 nan 8.250 nan 0.000 0.425 202 I N 1.913 122.483 120.570 0.001 0.000 2.720 202 I HA 0.077 4.249 4.170 0.003 0.000 0.287 202 I C 0.271 176.399 176.117 0.018 0.000 1.090 202 I CA -0.288 61.019 61.300 0.012 0.000 1.384 202 I CB 0.673 38.683 38.000 0.018 0.000 1.420 202 I HN 0.339 nan 8.210 nan 0.000 0.575 203 K N 6.022 126.438 120.400 0.026 0.000 2.436 203 K HA 0.041 4.363 4.320 0.003 0.000 0.275 203 K C 0.747 177.368 176.600 0.033 0.000 0.999 203 K CA -0.555 55.747 56.287 0.025 0.000 0.980 203 K CB 0.530 33.044 32.500 0.024 0.000 0.919 203 K HN 0.474 nan 8.250 nan 0.000 0.484 204 K N 1.761 122.179 120.400 0.030 0.000 2.097 204 K HA -0.123 4.199 4.320 0.003 0.000 0.206 204 K C 0.589 177.223 176.600 0.057 0.000 1.049 204 K CA 1.389 57.698 56.287 0.037 0.000 0.933 204 K CB -0.008 32.510 32.500 0.030 0.000 0.717 204 K HN 0.474 nan 8.250 nan 0.000 0.442 205 K N -0.396 120.039 120.400 0.059 0.000 2.501 205 K HA 0.391 4.713 4.320 0.003 0.000 0.252 205 K C -0.451 176.185 176.600 0.061 0.000 0.934 205 K CA -0.453 55.887 56.287 0.088 0.000 0.797 205 K CB 1.989 34.544 32.500 0.091 0.000 1.270 205 K HN 0.058 nan 8.250 nan 0.000 0.431 206 G N -0.037 108.816 108.800 0.087 0.000 2.971 206 G HA2 0.372 4.334 3.960 0.003 0.000 0.235 206 G HA3 0.372 4.334 3.960 0.003 0.000 0.235 206 G C -0.196 174.523 174.900 -0.301 0.000 1.351 206 G CA -0.409 44.683 45.100 -0.014 0.000 1.039 206 G HN 0.607 nan 8.290 nan 0.000 0.563 207 S N -1.516 113.930 115.700 -0.423 0.000 3.053 207 S HA 0.435 4.907 4.470 0.003 0.000 0.255 207 S C -0.125 174.187 174.600 -0.480 0.000 0.976 207 S CA -0.295 57.359 58.200 -0.909 0.000 1.159 207 S CB -0.259 62.657 63.200 -0.474 0.000 1.110 207 S HN 0.356 nan 8.310 nan 0.000 0.633 208 I N 2.611 123.151 120.570 -0.050 0.000 2.533 208 I HA 0.525 4.697 4.170 0.003 0.000 0.290 208 I C -1.221 175.159 176.117 0.439 0.000 1.056 208 I CA -1.258 60.166 61.300 0.207 0.000 1.057 208 I CB 2.113 40.197 38.000 0.139 0.000 1.240 208 I HN 0.391 nan 8.210 nan 0.000 0.423 209 Y N 3.506 123.999 120.300 0.322 0.000 2.429 209 Y HA 0.781 5.333 4.550 0.003 0.000 0.342 209 Y C -0.560 175.470 175.900 0.217 0.000 1.004 209 Y CA -1.265 57.002 58.100 0.279 0.000 1.075 209 Y CB 1.791 40.388 38.460 0.228 0.000 1.214 209 Y HN 0.406 nan 8.280 nan 0.000 0.455 210 S N 5.916 121.742 115.700 0.209 0.000 2.707 210 S HA 0.765 5.237 4.470 0.003 0.000 0.312 210 S C -1.362 173.306 174.600 0.114 0.000 1.116 210 S CA -0.538 57.780 58.200 0.196 0.000 1.078 210 S CB 0.089 63.548 63.200 0.431 0.000 0.997 210 S HN 0.853 nan 8.310 nan 0.000 0.477 211 I N 3.777 124.320 120.570 -0.045 0.000 2.882 211 I HA 0.398 4.570 4.170 0.003 0.000 0.298 211 I C -1.573 174.041 176.117 -0.840 0.000 1.462 211 I CA -0.705 60.368 61.300 -0.378 0.000 1.000 211 I CB 1.870 39.754 38.000 -0.193 0.000 1.340 211 I HN 0.574 nan 8.210 nan 0.000 0.462 212 N N 4.742 122.801 118.700 -1.068 0.000 2.482 212 N HA 0.159 4.901 4.740 0.003 0.000 0.242 212 N C 0.241 175.630 175.510 -0.202 0.000 1.100 212 N CA 0.193 52.739 53.050 -0.841 0.000 0.946 212 N CB 0.586 38.744 38.487 -0.547 0.000 1.227 212 N HN 0.573 nan 8.380 nan 0.000 0.508 213 E N 1.475 121.606 120.200 -0.115 0.000 2.516 213 E HA -0.041 4.311 4.350 0.003 0.000 0.199 213 E C 1.365 177.873 176.600 -0.153 0.000 1.069 213 E CA 0.140 56.574 56.400 0.056 0.000 0.876 213 E CB 0.159 29.919 29.700 0.099 0.000 0.843 213 E HN 0.706 nan 8.360 nan 0.000 0.530 214 G N 0.243 108.862 108.800 -0.301 0.000 2.498 214 G HA2 -0.225 3.737 3.960 0.003 0.000 0.219 214 G HA3 -0.225 3.737 3.960 0.003 0.000 0.219 214 G C 0.840 175.422 174.900 -0.530 0.000 1.119 214 G CA 0.314 45.166 45.100 -0.414 0.000 0.766 214 G HN 0.325 nan 8.290 nan 0.000 0.552 215 Y N 0.348 120.426 120.300 -0.370 0.000 2.532 215 Y HA 0.447 4.998 4.550 0.003 0.000 0.283 215 Y C 2.457 177.662 175.900 -1.158 0.000 1.181 215 Y CA -0.354 57.410 58.100 -0.560 0.000 1.256 215 Y CB 0.274 38.495 38.460 -0.399 0.000 1.112 215 Y HN 0.200 nan 8.280 nan 0.000 0.521 216 A N 1.065 123.343 122.820 -0.903 0.000 1.927 216 A HA -0.318 4.004 4.320 0.003 0.000 0.220 216 A C 2.238 179.546 177.584 -0.460 0.000 1.185 216 A CA 2.106 53.664 52.037 -0.799 0.000 0.639 216 A CB -0.446 18.410 19.000 -0.239 0.000 0.820 216 A HN 0.487 nan 8.150 nan 0.000 0.451 217 K N -0.338 119.889 120.400 -0.288 0.000 2.360 217 K HA -0.154 4.168 4.320 0.003 0.000 0.201 217 K C 1.162 177.693 176.600 -0.115 0.000 1.046 217 K CA 1.650 57.851 56.287 -0.144 0.000 0.945 217 K CB -0.097 32.346 32.500 -0.096 0.000 0.750 217 K HN 0.678 nan 8.250 nan 0.000 0.464 218 E N -0.619 119.470 120.200 -0.184 0.000 2.498 218 E HA 0.076 4.428 4.350 0.003 0.000 0.203 218 E C -0.555 176.077 176.600 0.053 0.000 1.013 218 E CA -0.498 55.864 56.400 -0.063 0.000 0.927 218 E CB 0.304 29.985 29.700 -0.031 0.000 1.012 218 E HN 0.032 nan 8.360 nan 0.000 0.482 219 F N 2.849 122.822 119.950 0.039 0.000 2.506 219 F HA 0.052 4.581 4.527 0.004 0.000 0.351 219 F C 1.119 176.935 175.800 0.027 0.000 1.136 219 F CA -1.662 56.355 58.000 0.028 0.000 1.298 219 F CB 0.046 39.058 39.000 0.019 0.000 1.145 219 F HN -0.030 nan 8.300 nan 0.000 0.593 220 D N 2.170 122.718 120.400 0.247 0.000 2.371 220 D HA 0.162 4.804 4.640 0.003 0.000 0.242 220 D C -2.202 174.160 176.300 0.105 0.000 1.218 220 D CA -1.685 52.404 54.000 0.148 0.000 0.945 220 D CB -0.009 40.885 40.800 0.156 0.000 1.137 220 D HN 0.142 nan 8.370 nan 0.000 0.464 221 P HA -0.117 nan 4.420 nan 0.000 0.218 221 P C 1.092 178.459 177.300 0.111 0.000 1.148 221 P CA 2.233 65.388 63.100 0.091 0.000 0.822 221 P CB -0.016 31.704 31.700 0.034 0.000 0.784 222 A N -0.428 122.338 122.820 -0.090 0.000 1.873 222 A HA -0.154 4.168 4.320 0.003 0.000 0.215 222 A C 2.111 179.488 177.584 -0.346 0.000 1.186 222 A CA 1.304 53.038 52.037 -0.505 0.000 0.616 222 A CB -1.443 16.675 19.000 -1.470 0.000 0.823 222 A HN 0.013 nan 8.150 nan 0.000 0.442 223 I N 0.441 120.848 120.570 -0.272 0.000 2.208 223 I HA -0.195 3.978 4.170 0.003 0.000 0.245 223 I C 2.517 178.571 176.117 -0.105 0.000 1.097 223 I CA 2.077 63.247 61.300 -0.217 0.000 1.363 223 I CB -1.945 35.836 38.000 -0.366 0.000 1.051 223 I HN 0.267 nan 8.210 nan 0.000 0.413 224 T N 0.180 114.733 114.554 -0.002 0.000 2.708 224 T HA -0.231 4.121 4.350 0.003 0.000 0.266 224 T C 1.856 176.564 174.700 0.014 0.000 1.037 224 T CA 1.620 63.762 62.100 0.070 0.000 1.146 224 T CB -0.228 68.704 68.868 0.106 0.000 0.865 224 T HN 0.400 nan 8.240 nan 0.000 0.435 225 E N -0.317 119.884 120.200 0.003 0.000 2.077 225 E HA -0.181 4.171 4.350 0.003 0.000 0.193 225 E C 2.026 178.596 176.600 -0.050 0.000 0.989 225 E CA 0.984 57.376 56.400 -0.013 0.000 0.800 225 E CB -0.208 29.502 29.700 0.016 0.000 0.746 225 E HN 0.608 nan 8.360 nan 0.000 0.452 226 Y N 1.093 121.286 120.300 -0.177 0.000 2.145 226 Y HA -0.197 4.355 4.550 0.003 0.000 0.286 226 Y C 1.964 177.707 175.900 -0.262 0.000 1.145 226 Y CA 1.821 59.791 58.100 -0.216 0.000 1.148 226 Y CB -0.139 38.183 38.460 -0.230 0.000 0.981 226 Y HN 0.043 nan 8.280 nan 0.000 0.507 227 I N -0.175 120.269 120.570 -0.211 0.000 2.226 227 I HA -0.308 3.864 4.170 0.003 0.000 0.245 227 I C 2.366 178.296 176.117 -0.312 0.000 1.100 227 I CA 1.628 62.714 61.300 -0.356 0.000 1.374 227 I CB -0.448 37.471 38.000 -0.135 0.000 1.057 227 I HN 0.246 nan 8.210 nan 0.000 0.413 228 Q N 1.163 120.875 119.800 -0.146 0.000 2.124 228 Q HA -0.213 4.129 4.340 0.003 0.000 0.202 228 Q C 2.252 178.224 176.000 -0.047 0.000 0.977 228 Q CA 1.632 57.419 55.803 -0.027 0.000 0.850 228 Q CB -0.227 28.491 28.738 -0.033 0.000 0.901 228 Q HN 0.254 nan 8.270 nan 0.000 0.429 229 R N -0.570 119.805 120.500 -0.209 0.000 2.115 229 R HA -0.087 4.256 4.340 0.003 0.000 0.230 229 R C 1.536 177.612 176.300 -0.372 0.000 1.111 229 R CA 1.098 57.047 56.100 -0.252 0.000 0.976 229 R CB 0.139 30.244 30.300 -0.326 0.000 0.870 229 R HN 0.044 nan 8.270 nan 0.000 0.445 230 K N 0.506 120.549 120.400 -0.595 0.000 2.217 230 K HA -0.095 4.227 4.320 0.003 0.000 0.202 230 K C 1.706 178.109 176.600 -0.328 0.000 1.051 230 K CA 1.270 57.160 56.287 -0.662 0.000 0.952 230 K CB 0.091 31.959 32.500 -1.053 0.000 0.736 230 K HN 0.250 nan 8.250 nan 0.000 0.453 231 K N -0.843 119.406 120.400 -0.252 0.000 2.242 231 K HA 0.101 4.424 4.320 0.003 0.000 0.200 231 K C 0.187 176.522 176.600 -0.441 0.000 1.050 231 K CA 0.434 56.572 56.287 -0.248 0.000 0.981 231 K CB 0.312 32.717 32.500 -0.158 0.000 0.795 231 K HN -0.051 nan 8.250 nan 0.000 0.477 232 F N 1.627 121.512 119.950 -0.109 0.000 2.531 232 F HA 0.288 4.817 4.527 0.004 0.000 0.333 232 F C -2.524 173.221 175.800 -0.091 0.000 1.292 232 F CA -2.623 55.331 58.000 -0.076 0.000 1.184 232 F CB 0.945 39.905 39.000 -0.067 0.000 1.426 232 F HN -0.294 nan 8.300 nan 0.000 0.559 233 P HA -0.035 nan 4.420 nan 0.000 0.260 233 P C -1.644 175.668 177.300 0.020 0.000 1.185 233 P CA -0.777 62.316 63.100 -0.013 0.000 0.763 233 P CB 0.414 32.110 31.700 -0.006 0.000 0.776 234 P HA -0.199 nan 4.420 nan 0.000 0.219 234 P C 0.648 177.955 177.300 0.012 0.000 1.146 234 P CA 1.503 64.609 63.100 0.009 0.000 0.808 234 P CB 0.015 31.710 31.700 -0.008 0.000 0.779 235 D N -1.090 119.316 120.400 0.009 0.000 2.319 235 D HA -0.074 4.568 4.640 0.003 0.000 0.230 235 D C 0.314 176.624 176.300 0.017 0.000 1.094 235 D CA -0.293 53.715 54.000 0.013 0.000 0.856 235 D CB -1.280 39.529 40.800 0.015 0.000 0.915 235 D HN 0.020 nan 8.370 nan 0.000 0.517 236 N N 0.123 118.835 118.700 0.020 0.000 2.714 236 N HA -0.188 4.554 4.740 0.003 0.000 0.250 236 N C -0.162 175.357 175.510 0.016 0.000 1.117 236 N CA 1.093 54.155 53.050 0.021 0.000 0.719 236 N CB -1.724 36.775 38.487 0.020 0.000 1.081 236 N HN 0.593 nan 8.380 nan 0.000 0.557 237 S N -0.698 115.014 115.700 0.020 0.000 2.661 237 S HA 0.664 5.136 4.470 0.003 0.000 0.265 237 S C 0.708 175.322 174.600 0.023 0.000 1.225 237 S CA -0.241 57.974 58.200 0.025 0.000 0.986 237 S CB 1.606 64.831 63.200 0.042 0.000 1.008 237 S HN 0.417 nan 8.310 nan 0.000 0.565 238 A N 2.160 124.995 122.820 0.024 0.000 2.477 238 A HA 0.505 4.827 4.320 0.003 0.000 0.246 238 A C -1.764 175.854 177.584 0.057 0.000 1.078 238 A CA -1.318 50.730 52.037 0.018 0.000 0.770 238 A CB -0.878 18.124 19.000 0.003 0.000 1.011 238 A HN 0.750 nan 8.150 nan 0.000 0.494 239 P HA 0.079 nan 4.420 nan 0.000 0.272 239 P C -0.811 176.612 177.300 0.205 0.000 1.223 239 P CA 0.063 63.209 63.100 0.077 0.000 0.784 239 P CB 0.306 31.984 31.700 -0.036 0.000 0.923 240 Y N 0.395 120.708 120.300 0.022 0.000 2.480 240 Y HA 0.315 4.868 4.550 0.004 0.000 0.338 240 Y C 1.749 177.753 175.900 0.173 0.000 1.220 240 Y CA 0.567 58.737 58.100 0.117 0.000 1.430 240 Y CB -0.120 38.459 38.460 0.199 0.000 1.311 240 Y HN 0.438 nan 8.280 nan 0.000 0.575 241 G N 0.513 109.444 108.800 0.218 0.000 2.476 241 G HA2 0.560 4.522 3.960 0.003 0.000 0.286 241 G HA3 0.560 4.522 3.960 0.003 0.000 0.286 241 G C -1.104 173.829 174.900 0.055 0.000 1.177 241 G CA -0.334 44.839 45.100 0.120 0.000 0.870 241 G HN 0.812 nan 8.290 nan 0.000 0.528 242 A N 1.320 124.083 122.820 -0.094 0.000 2.325 242 A HA 0.923 5.245 4.320 0.003 0.000 0.333 242 A C -0.083 177.406 177.584 -0.157 0.000 1.155 242 A CA -0.751 51.051 52.037 -0.391 0.000 0.814 242 A CB 1.283 19.984 19.000 -0.500 0.000 1.206 242 A HN 0.550 nan 8.150 nan 0.000 0.482 243 R N 0.450 120.875 120.500 -0.126 0.000 2.515 243 R HA 0.317 4.659 4.340 0.003 0.000 0.278 243 R C -2.419 173.971 176.300 0.149 0.000 1.107 243 R CA -0.373 55.742 56.100 0.025 0.000 0.945 243 R CB 1.499 31.828 30.300 0.049 0.000 1.219 243 R HN 0.788 nan 8.270 nan 0.000 0.434 244 Y N 2.501 122.806 120.300 0.009 0.000 2.379 244 Y HA 0.157 4.710 4.550 0.004 0.000 0.342 244 Y C 0.527 176.469 175.900 0.070 0.000 1.126 244 Y CA -0.405 57.735 58.100 0.067 0.000 1.310 244 Y CB 0.883 39.374 38.460 0.051 0.000 1.115 244 Y HN 0.354 nan 8.280 nan 0.000 0.505 245 V N 3.202 123.027 119.914 -0.148 0.000 2.407 245 V HA -0.064 4.058 4.120 0.003 0.000 0.248 245 V C 1.821 177.781 176.094 -0.225 0.000 1.055 245 V CA 2.482 64.699 62.300 -0.137 0.000 1.049 245 V CB -0.787 30.967 31.823 -0.116 0.000 0.662 245 V HN 1.175 nan 8.190 nan 0.000 0.455 246 G N -0.733 107.745 108.800 -0.538 0.000 2.195 246 G HA2 -0.211 3.751 3.960 0.003 0.000 0.224 246 G HA3 -0.211 3.751 3.960 0.003 0.000 0.224 246 G C 0.309 175.100 174.900 -0.182 0.000 0.990 246 G CA 0.165 45.024 45.100 -0.402 0.000 0.639 246 G HN 0.509 nan 8.290 nan 0.000 0.514 247 S N 0.578 116.170 115.700 -0.181 0.000 2.474 247 S HA 0.560 5.032 4.470 0.003 0.000 0.321 247 S C 1.118 175.611 174.600 -0.177 0.000 1.080 247 S CA 0.148 58.281 58.200 -0.111 0.000 1.106 247 S CB 1.485 64.633 63.200 -0.087 0.000 0.984 247 S HN 0.406 nan 8.310 nan 0.000 0.464 248 M N 4.098 123.614 119.600 -0.140 0.000 2.082 248 M HA -0.115 4.367 4.480 0.003 0.000 0.258 248 M C 1.930 177.972 176.300 -0.431 0.000 1.069 248 M CA 2.062 57.185 55.300 -0.295 0.000 1.102 248 M CB -0.292 32.215 32.600 -0.155 0.000 1.336 248 M HN 0.567 nan 8.290 nan 0.000 0.404 249 V N 0.618 120.331 119.914 -0.335 0.000 2.332 249 V HA -0.265 3.857 4.120 0.003 0.000 0.248 249 V C 2.345 178.175 176.094 -0.440 0.000 1.055 249 V CA 2.332 64.352 62.300 -0.467 0.000 1.038 249 V CB -0.830 30.787 31.823 -0.343 0.000 0.651 249 V HN 0.643 nan 8.190 nan 0.000 0.450 250 A N -0.844 121.804 122.820 -0.288 0.000 1.872 250 A HA -0.173 4.149 4.320 0.003 0.000 0.214 250 A C 2.033 179.491 177.584 -0.210 0.000 1.187 250 A CA 1.674 53.591 52.037 -0.200 0.000 0.614 250 A CB -0.675 18.242 19.000 -0.139 0.000 0.826 250 A HN 0.619 nan 8.150 nan 0.000 0.442 251 D N -0.273 119.959 120.400 -0.281 0.000 2.144 251 D HA -0.080 4.562 4.640 0.003 0.000 0.200 251 D C 2.043 178.143 176.300 -0.332 0.000 0.978 251 D CA 1.290 55.140 54.000 -0.250 0.000 0.833 251 D CB -0.124 40.557 40.800 -0.198 0.000 0.961 251 D HN 0.215 nan 8.370 nan 0.000 0.470 252 V N 0.592 120.191 119.914 -0.526 0.000 2.453 252 V HA -0.212 3.910 4.120 0.003 0.000 0.247 252 V C 2.293 178.239 176.094 -0.247 0.000 1.048 252 V CA 1.451 63.492 62.300 -0.432 0.000 1.049 252 V CB -0.459 31.054 31.823 -0.517 0.000 0.672 252 V HN 0.204 nan 8.190 nan 0.000 0.457 253 H N 0.737 119.592 119.070 -0.358 0.000 2.353 253 H HA -0.155 4.402 4.556 0.003 0.000 0.300 253 H C 2.446 177.675 175.328 -0.164 0.000 1.090 253 H CA 2.238 58.180 56.048 -0.177 0.000 1.327 253 H CB -0.110 29.568 29.762 -0.140 0.000 1.383 253 H HN 0.237 nan 8.280 nan 0.000 0.508 254 R N -0.470 119.867 120.500 -0.272 0.000 2.096 254 R HA -0.116 4.227 4.340 0.003 0.000 0.235 254 R C 1.777 177.906 176.300 -0.286 0.000 1.127 254 R CA 1.808 57.652 56.100 -0.427 0.000 0.968 254 R CB -0.272 29.837 30.300 -0.319 0.000 0.861 254 R HN 0.374 nan 8.270 nan 0.000 0.440 255 T N 1.853 116.323 114.554 -0.140 0.000 2.746 255 T HA -0.165 4.187 4.350 0.003 0.000 0.267 255 T C 1.684 176.363 174.700 -0.035 0.000 1.039 255 T CA 1.333 63.420 62.100 -0.021 0.000 1.142 255 T CB -0.232 68.656 68.868 0.034 0.000 0.866 255 T HN 0.187 nan 8.240 nan 0.000 0.444 256 L N 2.125 123.290 121.223 -0.096 0.000 2.017 256 L HA -0.037 4.305 4.340 0.003 0.000 0.208 256 L C 2.514 179.326 176.870 -0.097 0.000 1.073 256 L CA 1.612 56.406 54.840 -0.076 0.000 0.745 256 L CB -0.642 41.383 42.059 -0.056 0.000 0.894 256 L HN 0.278 nan 8.230 nan 0.000 0.432 257 V N -4.054 115.731 119.914 -0.215 0.000 2.788 257 V HA -0.105 4.017 4.120 0.003 0.000 0.251 257 V C 1.908 178.114 176.094 0.186 0.000 1.068 257 V CA 1.198 63.438 62.300 -0.101 0.000 1.090 257 V CB -1.039 30.637 31.823 -0.246 0.000 0.710 257 V HN 0.535 nan 8.190 nan 0.000 0.467 258 Y N 1.372 121.623 120.300 -0.081 0.000 2.462 258 Y HA 0.554 5.106 4.550 0.003 0.000 0.253 258 Y C 1.604 177.486 175.900 -0.031 0.000 1.095 258 Y CA -0.144 57.927 58.100 -0.049 0.000 1.283 258 Y CB 0.832 39.268 38.460 -0.039 0.000 1.138 258 Y HN 0.544 nan 8.280 nan 0.000 0.522 259 G N 0.568 109.450 108.800 0.137 0.000 2.795 259 G HA2 0.190 4.152 3.960 0.003 0.000 0.664 259 G HA3 0.190 4.152 3.960 0.003 0.000 0.664 259 G C -0.025 174.950 174.900 0.124 0.000 1.381 259 G CA -0.550 44.608 45.100 0.098 0.000 0.853 259 G HN 0.966 nan 8.290 nan 0.000 0.545 260 G N -1.216 107.670 108.800 0.143 0.000 2.337 260 G HA2 0.451 4.413 3.960 0.003 0.000 0.197 260 G HA3 0.451 4.413 3.960 0.003 0.000 0.197 260 G C -0.579 174.470 174.900 0.248 0.000 1.238 260 G CA 0.152 45.383 45.100 0.219 0.000 1.119 260 G HN 2.267 nan 8.290 nan 0.000 0.514 261 I N -0.670 120.083 120.570 0.305 0.000 2.722 261 I HA 0.759 4.931 4.170 0.003 0.000 0.295 261 I C -1.604 174.700 176.117 0.311 0.000 1.161 261 I CA -1.238 60.226 61.300 0.273 0.000 1.032 261 I CB 1.910 40.060 38.000 0.250 0.000 1.244 261 I HN 0.791 nan 8.210 nan 0.000 0.421 262 F N 7.994 128.017 119.950 0.122 0.000 2.507 262 F HA 0.749 5.278 4.527 0.004 0.000 0.325 262 F C -1.359 174.508 175.800 0.111 0.000 1.116 262 F CA -0.584 57.495 58.000 0.131 0.000 0.930 262 F CB 1.664 40.726 39.000 0.102 0.000 1.146 262 F HN 0.279 nan 8.300 nan 0.000 0.447 263 M N 6.500 125.648 119.600 -0.753 0.000 2.446 263 M HA 0.328 4.810 4.480 0.003 0.000 0.294 263 M C -2.006 173.926 176.300 -0.613 0.000 1.158 263 M CA -0.752 54.230 55.300 -0.531 0.000 0.899 263 M CB 2.634 35.053 32.600 -0.302 0.000 1.687 263 M HN 0.602 nan 8.290 nan 0.000 0.455 264 Y N 4.067 124.155 120.300 -0.353 0.000 2.517 264 Y HA 0.426 4.978 4.550 0.003 0.000 0.346 264 Y C -2.762 173.090 175.900 -0.079 0.000 1.113 264 Y CA -1.991 56.017 58.100 -0.154 0.000 1.295 264 Y CB 1.008 39.460 38.460 -0.013 0.000 1.094 264 Y HN 0.344 nan 8.280 nan 0.000 0.608 265 P HA 0.404 nan 4.420 nan 0.000 0.279 265 P C -0.439 176.961 177.300 0.168 0.000 1.276 265 P CA -0.345 62.796 63.100 0.067 0.000 0.801 265 P CB 1.331 32.996 31.700 -0.059 0.000 1.127 266 A N 1.321 124.217 122.820 0.126 0.000 2.366 266 A HA 0.450 4.773 4.320 0.003 0.000 0.249 266 A C 0.392 178.042 177.584 0.110 0.000 1.084 266 A CA 0.064 52.166 52.037 0.108 0.000 0.794 266 A CB -0.765 18.279 19.000 0.073 0.000 1.034 266 A HN 0.833 nan 8.150 nan 0.000 0.491 267 N N -0.757 117.969 118.700 0.042 0.000 0.000 267 N HA 0.296 5.039 4.740 0.003 0.000 0.000 267 N C 0.051 175.556 175.510 -0.008 0.000 0.000 267 N CA -0.684 52.367 53.050 0.002 0.000 0.000 267 N CB 0.604 39.001 38.487 -0.150 0.000 0.000 267 N HN 0.373 nan 8.380 nan 0.000 0.000 268 K N -0.522 119.876 120.400 -0.004 0.000 2.020 268 K HA -0.234 4.088 4.320 0.003 0.000 0.212 268 K C 1.343 177.946 176.600 0.004 0.000 1.050 268 K CA 2.049 58.341 56.287 0.009 0.000 0.929 268 K CB -0.230 32.282 32.500 0.020 0.000 0.714 268 K HN 0.499 nan 8.250 nan 0.000 0.443 269 K N 0.953 121.350 120.400 -0.005 0.000 2.211 269 K HA -0.006 4.316 4.320 0.003 0.000 0.203 269 K C 0.056 176.651 176.600 -0.009 0.000 1.050 269 K CA 1.152 57.441 56.287 0.003 0.000 0.945 269 K CB 0.345 32.860 32.500 0.024 0.000 0.732 269 K HN -0.083 nan 8.250 nan 0.000 0.451 270 S N 2.317 118.000 115.700 -0.028 0.000 2.060 270 S HA 0.241 4.713 4.470 0.003 0.000 0.156 270 S C -2.264 172.338 174.600 0.003 0.000 1.690 270 S CA -1.093 57.098 58.200 -0.016 0.000 1.238 270 S CB 1.446 64.634 63.200 -0.021 0.000 1.150 270 S HN 0.223 nan 8.310 nan 0.000 0.437 271 P HA -0.073 nan 4.420 nan 0.000 0.221 271 P C 0.508 177.818 177.300 0.017 0.000 1.145 271 P CA 1.021 64.131 63.100 0.016 0.000 0.795 271 P CB 0.264 31.972 31.700 0.014 0.000 0.775 272 K N -0.439 119.965 120.400 0.007 0.000 2.537 272 K HA 0.439 4.761 4.320 0.003 0.000 0.206 272 K C 0.421 177.020 176.600 -0.002 0.000 1.041 272 K CA 0.252 56.540 56.287 0.001 0.000 1.090 272 K CB 0.371 32.866 32.500 -0.008 0.000 0.833 272 K HN 0.185 nan 8.250 nan 0.000 0.493 273 G N 0.664 109.473 108.800 0.016 0.000 2.730 273 G HA2 -0.259 3.703 3.960 0.003 0.000 0.686 273 G HA3 -0.259 3.703 3.960 0.003 0.000 0.686 273 G C 0.054 174.915 174.900 -0.064 0.000 1.343 273 G CA -0.068 45.046 45.100 0.024 0.000 0.826 273 G HN 0.192 nan 8.290 nan 0.000 0.582 274 K N -0.551 119.714 120.400 -0.225 0.000 2.214 274 K HA 0.279 4.601 4.320 0.003 0.000 0.201 274 K C 1.361 177.787 176.600 -0.291 0.000 1.049 274 K CA -0.050 56.039 56.287 -0.331 0.000 0.978 274 K CB -0.097 32.034 32.500 -0.615 0.000 0.842 274 K HN 0.521 nan 8.250 nan 0.000 0.474 275 L N 3.312 124.326 121.223 -0.347 0.000 2.485 275 L HA 0.096 4.438 4.340 0.003 0.000 0.275 275 L C 0.002 176.798 176.870 -0.123 0.000 1.207 275 L CA -0.353 54.380 54.840 -0.178 0.000 0.855 275 L CB 0.316 42.318 42.059 -0.096 0.000 1.114 275 L HN 0.093 nan 8.230 nan 0.000 0.485 276 R N 1.667 122.088 120.500 -0.131 0.000 2.308 276 R HA 0.138 4.481 4.340 0.003 0.000 0.305 276 R C 0.664 176.777 176.300 -0.311 0.000 1.053 276 R CA -0.515 55.428 56.100 -0.261 0.000 0.957 276 R CB 0.630 30.647 30.300 -0.471 0.000 1.022 276 R HN 0.457 nan 8.270 nan 0.000 0.461 277 L N 3.017 124.090 121.223 -0.249 0.000 1.989 277 L HA -0.147 4.196 4.340 0.003 0.000 0.211 277 L C 1.273 178.032 176.870 -0.185 0.000 1.071 277 L CA 1.847 56.585 54.840 -0.169 0.000 0.749 277 L CB -0.457 41.534 42.059 -0.113 0.000 0.890 277 L HN 0.667 nan 8.230 nan 0.000 0.431 278 L N -1.233 119.815 121.223 -0.291 0.000 2.046 278 L HA -0.202 4.140 4.340 0.003 0.000 0.208 278 L C 1.770 178.601 176.870 -0.064 0.000 1.077 278 L CA 1.836 56.586 54.840 -0.150 0.000 0.747 278 L CB -0.821 41.172 42.059 -0.109 0.000 0.896 278 L HN 0.600 nan 8.230 nan 0.000 0.432 279 Y N -4.594 115.730 120.300 0.041 0.000 2.588 279 Y HA 0.480 5.032 4.550 0.003 0.000 0.247 279 Y C 1.457 177.373 175.900 0.027 0.000 1.157 279 Y CA -0.646 57.477 58.100 0.038 0.000 1.215 279 Y CB -0.494 37.975 38.460 0.015 0.000 1.245 279 Y HN 0.088 nan 8.280 nan 0.000 0.534 280 E N -0.412 119.799 120.200 0.018 0.000 3.249 280 E HA 0.084 4.436 4.350 0.003 0.000 0.184 280 E C 1.396 177.998 176.600 0.003 0.000 1.163 280 E CA 0.718 57.142 56.400 0.040 0.000 1.353 280 E CB -0.200 29.522 29.700 0.037 0.000 1.466 280 E HN 0.285 nan 8.360 nan 0.000 0.502 281 C N 1.430 120.716 119.300 -0.023 0.000 2.436 281 C HA -0.063 4.399 4.460 0.003 0.000 0.277 281 C C 2.419 177.422 174.990 0.023 0.000 1.241 281 C CA 1.029 60.052 59.018 0.008 0.000 1.721 281 C CB -1.282 26.454 27.740 -0.006 0.000 2.043 281 C HN 0.476 nan 8.230 nan 0.000 0.472 282 N N 0.964 119.673 118.700 0.016 0.000 2.043 282 N HA -0.129 4.613 4.740 0.003 0.000 0.193 282 N C -1.000 174.540 175.510 0.049 0.000 1.037 282 N CA 1.476 54.556 53.050 0.051 0.000 0.851 282 N CB -0.797 37.735 38.487 0.076 0.000 1.027 282 N HN 0.406 nan 8.380 nan 0.000 0.422 283 P HA -0.140 nan 4.420 nan 0.000 0.215 283 P C 1.188 178.516 177.300 0.047 0.000 1.157 283 P CA 1.259 64.342 63.100 -0.027 0.000 0.868 283 P CB 0.093 31.750 31.700 -0.072 0.000 0.788 284 M N -1.368 118.258 119.600 0.043 0.000 2.229 284 M HA -0.022 4.460 4.480 0.003 0.000 0.264 284 M C 2.055 178.399 176.300 0.074 0.000 1.063 284 M CA 1.481 56.812 55.300 0.053 0.000 1.114 284 M CB -1.900 30.693 32.600 -0.012 0.000 1.387 284 M HN -0.108 nan 8.290 nan 0.000 0.420 285 A N -1.003 121.866 122.820 0.081 0.000 1.929 285 A HA -0.190 4.132 4.320 0.003 0.000 0.216 285 A C 2.159 179.800 177.584 0.094 0.000 1.176 285 A CA 1.091 53.175 52.037 0.080 0.000 0.628 285 A CB -0.998 18.048 19.000 0.077 0.000 0.816 285 A HN 0.478 nan 8.150 nan 0.000 0.444 286 Y N 0.444 120.741 120.300 -0.005 0.000 2.163 286 Y HA -0.162 4.390 4.550 0.003 0.000 0.288 286 Y C 2.341 178.233 175.900 -0.013 0.000 1.136 286 Y CA 1.952 60.044 58.100 -0.013 0.000 1.147 286 Y CB -0.185 38.251 38.460 -0.040 0.000 0.987 286 Y HN 0.068 nan 8.280 nan 0.000 0.509 287 V N 0.137 120.128 119.914 0.129 0.000 2.343 287 V HA -0.362 3.760 4.120 0.003 0.000 0.247 287 V C 2.425 178.513 176.094 -0.010 0.000 1.051 287 V CA 1.962 64.292 62.300 0.050 0.000 1.036 287 V CB -0.623 31.270 31.823 0.116 0.000 0.654 287 V HN 0.447 nan 8.190 nan 0.000 0.451 288 M N -0.541 119.068 119.600 0.015 0.000 2.086 288 M HA -0.168 4.314 4.480 0.003 0.000 0.261 288 M C 2.219 178.498 176.300 -0.036 0.000 1.067 288 M CA 1.740 57.043 55.300 0.004 0.000 1.116 288 M CB -1.125 31.491 32.600 0.027 0.000 1.348 288 M HN 0.438 nan 8.290 nan 0.000 0.407 289 E N -0.458 119.701 120.200 -0.068 0.000 2.106 289 E HA -0.169 4.183 4.350 0.003 0.000 0.192 289 E C 1.897 178.412 176.600 -0.142 0.000 0.984 289 E CA 0.727 57.070 56.400 -0.095 0.000 0.806 289 E CB 0.036 29.676 29.700 -0.099 0.000 0.750 289 E HN 0.294 nan 8.360 nan 0.000 0.458 290 K N 0.135 120.395 120.400 -0.234 0.000 2.362 290 K HA -0.047 4.275 4.320 0.003 0.000 0.200 290 K C 1.499 178.033 176.600 -0.109 0.000 1.046 290 K CA 0.682 56.836 56.287 -0.222 0.000 0.952 290 K CB 0.074 32.379 32.500 -0.324 0.000 0.753 290 K HN 0.044 nan 8.250 nan 0.000 0.466 291 A N -0.192 122.582 122.820 -0.077 0.000 2.345 291 A HA 0.363 4.685 4.320 0.003 0.000 0.225 291 A C 1.147 178.714 177.584 -0.027 0.000 1.243 291 A CA 0.669 52.682 52.037 -0.040 0.000 0.875 291 A CB 0.018 19.005 19.000 -0.022 0.000 0.929 291 A HN 0.296 nan 8.150 nan 0.000 0.502 292 G N -1.680 107.099 108.800 -0.035 0.000 2.132 292 G HA2 -0.000 3.962 3.960 0.003 0.000 0.234 292 G HA3 -0.000 3.962 3.960 0.003 0.000 0.234 292 G C 0.619 175.514 174.900 -0.007 0.000 0.989 292 G CA 0.297 45.385 45.100 -0.020 0.000 0.676 292 G HN 1.330 nan 8.290 nan 0.000 0.522 293 G N -1.167 107.628 108.800 -0.007 0.000 2.613 293 G HA2 0.794 4.756 3.960 0.003 0.000 0.303 293 G HA3 0.794 4.756 3.960 0.003 0.000 0.303 293 G C -0.213 174.691 174.900 0.006 0.000 1.312 293 G CA -1.059 44.046 45.100 0.010 0.000 1.036 293 G HN 0.621 nan 8.290 nan 0.000 0.513 294 L N -0.596 120.638 121.223 0.018 0.000 2.323 294 L HA 0.766 5.108 4.340 0.003 0.000 0.265 294 L C -0.130 176.752 176.870 0.021 0.000 1.012 294 L CA -1.138 53.709 54.840 0.012 0.000 0.820 294 L CB 2.393 44.456 42.059 0.007 0.000 1.334 294 L HN 0.639 nan 8.230 nan 0.000 0.427 295 A N 0.883 123.712 122.820 0.014 0.000 2.476 295 A HA 0.658 4.980 4.320 0.003 0.000 0.280 295 A C -0.737 176.847 177.584 0.000 0.000 1.081 295 A CA -0.362 51.688 52.037 0.023 0.000 0.753 295 A CB 1.744 20.766 19.000 0.038 0.000 1.248 295 A HN 0.587 nan 8.150 nan 0.000 0.424 296 T N 0.077 114.619 114.554 -0.020 0.000 2.896 296 T HA 0.564 4.916 4.350 0.003 0.000 0.297 296 T C 1.184 175.832 174.700 -0.085 0.000 1.108 296 T CA 0.489 62.555 62.100 -0.058 0.000 1.004 296 T CB 1.519 70.337 68.868 -0.085 0.000 1.159 296 T HN 1.179 nan 8.240 nan 0.000 0.499 297 T N -0.374 114.109 114.554 -0.118 0.000 3.081 297 T HA 0.394 4.747 4.350 0.003 0.000 0.255 297 T C 1.574 176.101 174.700 -0.289 0.000 1.113 297 T CA 1.141 63.156 62.100 -0.142 0.000 1.082 297 T CB -0.101 68.697 68.868 -0.118 0.000 0.939 297 T HN 1.524 nan 8.240 nan 0.000 0.506 298 G N 1.360 109.935 108.800 -0.376 0.000 2.316 298 G HA2 -0.186 3.776 3.960 0.003 0.000 0.203 298 G HA3 -0.186 3.776 3.960 0.003 0.000 0.203 298 G C 0.840 175.357 174.900 -0.639 0.000 0.999 298 G CA 0.158 44.785 45.100 -0.789 0.000 0.649 298 G HN 0.527 nan 8.290 nan 0.000 0.489 299 K N 0.454 120.633 120.400 -0.369 0.000 2.464 299 K HA 0.329 4.651 4.320 0.003 0.000 0.206 299 K C 0.486 177.013 176.600 -0.123 0.000 1.186 299 K CA 0.736 56.895 56.287 -0.214 0.000 0.990 299 K CB 1.098 33.497 32.500 -0.168 0.000 1.003 299 K HN 0.668 nan 8.250 nan 0.000 0.562 300 E N -0.145 119.985 120.200 -0.116 0.000 2.416 300 E HA 0.491 4.843 4.350 0.003 0.000 0.280 300 E C -1.600 174.965 176.600 -0.058 0.000 1.055 300 E CA -1.114 55.245 56.400 -0.069 0.000 0.825 300 E CB 1.141 30.810 29.700 -0.052 0.000 1.312 300 E HN -0.044 nan 8.360 nan 0.000 0.452 301 A N 1.605 124.405 122.820 -0.034 0.000 2.454 301 A HA 0.302 4.624 4.320 0.003 0.000 0.260 301 A C 1.123 178.702 177.584 -0.009 0.000 1.106 301 A CA -0.343 51.683 52.037 -0.018 0.000 0.780 301 A CB 0.552 19.549 19.000 -0.004 0.000 1.044 301 A HN 0.502 nan 8.150 nan 0.000 0.498 302 V N 3.549 123.461 119.914 -0.002 0.000 2.324 302 V HA -0.278 3.844 4.120 0.003 0.000 0.250 302 V C 2.314 178.425 176.094 0.027 0.000 1.060 302 V CA 2.342 64.647 62.300 0.008 0.000 1.042 302 V CB -0.846 30.989 31.823 0.020 0.000 0.650 302 V HN 0.852 nan 8.190 nan 0.000 0.450 303 L N -0.218 121.032 121.223 0.046 0.000 2.456 303 L HA -0.115 4.227 4.340 0.003 0.000 0.224 303 L C 1.729 178.635 176.870 0.061 0.000 1.148 303 L CA 0.915 55.800 54.840 0.075 0.000 0.825 303 L CB -0.507 41.612 42.059 0.101 0.000 0.937 303 L HN 0.368 nan 8.230 nan 0.000 0.450 304 D N -0.150 120.270 120.400 0.033 0.000 2.354 304 D HA 0.177 4.819 4.640 0.003 0.000 0.209 304 D C 0.858 177.163 176.300 0.008 0.000 1.015 304 D CA 0.255 54.268 54.000 0.022 0.000 0.867 304 D CB 0.398 41.205 40.800 0.011 0.000 0.933 304 D HN 0.217 nan 8.370 nan 0.000 0.520 305 I N 1.582 122.154 120.570 0.004 0.000 2.533 305 I HA -0.035 4.137 4.170 0.003 0.000 0.284 305 I C 0.140 176.248 176.117 -0.015 0.000 1.109 305 I CA -0.150 61.144 61.300 -0.010 0.000 1.412 305 I CB 1.098 39.088 38.000 -0.016 0.000 1.396 305 I HN -0.353 nan 8.210 nan 0.000 0.543 306 V N 9.231 129.131 119.914 -0.024 0.000 2.353 306 V HA 0.212 4.334 4.120 0.003 0.000 0.264 306 V C -1.619 174.448 176.094 -0.044 0.000 1.049 306 V CA -1.441 60.837 62.300 -0.037 0.000 0.896 306 V CB 0.476 32.279 31.823 -0.033 0.000 1.025 306 V HN 0.642 nan 8.190 nan 0.000 0.475 307 P HA 0.204 nan 4.420 nan 0.000 0.274 307 P C 0.418 177.682 177.300 -0.061 0.000 1.231 307 P CA -0.049 63.014 63.100 -0.062 0.000 0.790 307 P CB 1.256 32.909 31.700 -0.078 0.000 0.951 308 T N -3.665 110.859 114.554 -0.051 0.000 3.004 308 T HA 0.188 4.541 4.350 0.003 0.000 0.266 308 T C -0.072 174.602 174.700 -0.043 0.000 0.986 308 T CA -0.080 61.993 62.100 -0.044 0.000 0.902 308 T CB -0.004 68.845 68.868 -0.031 0.000 1.118 308 T HN 0.384 nan 8.240 nan 0.000 0.522 309 D N 1.041 121.411 120.400 -0.051 0.000 2.936 309 D HA 0.299 4.941 4.640 0.003 0.000 0.238 309 D C 1.188 177.434 176.300 -0.090 0.000 1.248 309 D CA -0.970 53.001 54.000 -0.049 0.000 0.903 309 D CB 1.668 42.459 40.800 -0.015 0.000 1.544 309 D HN 0.255 nan 8.370 nan 0.000 0.543 310 I N 0.866 121.346 120.570 -0.150 0.000 2.567 310 I HA -0.084 4.089 4.170 0.003 0.000 0.257 310 I C 0.447 176.376 176.117 -0.313 0.000 1.184 310 I CA 1.018 62.170 61.300 -0.247 0.000 1.451 310 I CB -0.108 37.695 38.000 -0.328 0.000 1.089 310 I HN 0.253 nan 8.210 nan 0.000 0.441 311 H N 1.587 120.662 119.070 0.008 0.000 2.487 311 H HA 0.316 4.874 4.556 0.003 0.000 0.290 311 H C 0.142 175.436 175.328 -0.056 0.000 1.081 311 H CA -0.364 55.690 56.048 0.009 0.000 1.116 311 H CB -0.164 29.638 29.762 0.067 0.000 1.560 311 H HN 0.541 nan 8.280 nan 0.000 0.548 312 Q N 1.623 121.414 119.800 -0.016 0.000 2.349 312 Q HA 0.071 4.413 4.340 0.003 0.000 0.287 312 Q C -0.198 175.762 176.000 -0.067 0.000 1.044 312 Q CA 0.215 55.996 55.803 -0.036 0.000 0.918 312 Q CB 0.757 29.460 28.738 -0.057 0.000 1.242 312 Q HN 0.346 nan 8.270 nan 0.000 0.405 313 R N 1.227 121.698 120.500 -0.048 0.000 2.758 313 R HA 0.843 5.185 4.340 0.003 0.000 0.265 313 R C -1.274 174.993 176.300 -0.055 0.000 1.016 313 R CA -0.551 55.511 56.100 -0.064 0.000 1.040 313 R CB 1.906 32.175 30.300 -0.052 0.000 1.152 313 R HN 0.675 nan 8.270 nan 0.000 0.503 314 A N 1.906 124.693 122.820 -0.056 0.000 2.589 314 A HA 0.559 4.881 4.320 0.003 0.000 0.296 314 A C -2.809 174.764 177.584 -0.018 0.000 1.062 314 A CA -1.610 50.405 52.037 -0.037 0.000 0.686 314 A CB 1.773 20.750 19.000 -0.038 0.000 1.282 314 A HN 0.386 nan 8.150 nan 0.000 0.404 315 P HA 0.605 nan 4.420 nan 0.000 0.274 315 P C -0.732 176.579 177.300 0.017 0.000 1.231 315 P CA -0.104 63.011 63.100 0.026 0.000 0.790 315 P CB 0.826 32.526 31.700 0.000 0.000 0.951 316 I N 1.850 122.452 120.570 0.055 0.000 2.752 316 I HA 0.483 4.655 4.170 0.003 0.000 0.295 316 I C -1.609 174.532 176.117 0.040 0.000 1.219 316 I CA -0.919 60.415 61.300 0.056 0.000 1.030 316 I CB 1.434 39.505 38.000 0.118 0.000 1.259 316 I HN 0.174 nan 8.210 nan 0.000 0.423 317 I N 8.016 128.597 120.570 0.019 0.000 2.534 317 I HA 0.466 4.638 4.170 0.003 0.000 0.288 317 I C -1.389 174.759 176.117 0.051 0.000 1.077 317 I CA -0.612 60.686 61.300 -0.003 0.000 1.051 317 I CB 1.875 39.830 38.000 -0.074 0.000 1.234 317 I HN 0.382 nan 8.210 nan 0.000 0.425 318 L N 4.211 125.506 121.223 0.120 0.000 2.479 318 L HA 1.151 5.493 4.340 0.003 0.000 0.255 318 L C -0.180 176.774 176.870 0.139 0.000 1.026 318 L CA -0.302 54.612 54.840 0.123 0.000 0.842 318 L CB 1.652 43.800 42.059 0.149 0.000 1.444 318 L HN 0.766 nan 8.230 nan 0.000 0.409 319 G N -0.515 108.345 108.800 0.100 0.000 2.278 319 G HA2 0.195 4.157 3.960 0.003 0.000 0.265 319 G HA3 0.195 4.157 3.960 0.003 0.000 0.265 319 G C -1.161 173.788 174.900 0.081 0.000 1.329 319 G CA -0.432 44.731 45.100 0.105 0.000 1.017 319 G HN 0.860 nan 8.290 nan 0.000 0.472 320 S N 2.521 118.279 115.700 0.097 0.000 2.546 320 S HA 0.291 4.763 4.470 0.003 0.000 0.290 320 S C -1.095 173.549 174.600 0.074 0.000 1.290 320 S CA 0.308 58.557 58.200 0.083 0.000 1.069 320 S CB 1.391 64.653 63.200 0.104 0.000 0.846 320 S HN 0.442 nan 8.310 nan 0.000 0.495 321 P HA -0.199 nan 4.420 nan 0.000 0.216 321 P C 1.194 178.524 177.300 0.049 0.000 1.167 321 P CA 1.332 64.456 63.100 0.040 0.000 0.914 321 P CB 0.133 31.851 31.700 0.030 0.000 0.793 322 E N -0.929 119.309 120.200 0.063 0.000 2.110 322 E HA -0.188 4.164 4.350 0.003 0.000 0.193 322 E C 1.705 178.365 176.600 0.100 0.000 0.988 322 E CA 1.087 57.532 56.400 0.075 0.000 0.804 322 E CB -0.455 29.294 29.700 0.082 0.000 0.745 322 E HN 0.332 nan 8.360 nan 0.000 0.458 323 D N 0.149 120.629 120.400 0.134 0.000 2.097 323 D HA -0.109 4.533 4.640 0.003 0.000 0.197 323 D C 2.156 178.497 176.300 0.068 0.000 0.984 323 D CA 0.822 54.931 54.000 0.180 0.000 0.826 323 D CB -0.186 40.770 40.800 0.261 0.000 0.973 323 D HN 0.021 nan 8.370 nan 0.000 0.460 324 V N 1.268 121.199 119.914 0.028 0.000 2.343 324 V HA -0.224 3.898 4.120 0.003 0.000 0.247 324 V C 2.547 178.616 176.094 -0.042 0.000 1.051 324 V CA 1.870 64.145 62.300 -0.041 0.000 1.036 324 V CB -0.825 30.993 31.823 -0.009 0.000 0.654 324 V HN 0.209 nan 8.190 nan 0.000 0.451 325 T N -0.486 114.068 114.554 0.000 0.000 2.759 325 T HA -0.257 4.095 4.350 0.003 0.000 0.269 325 T C 1.866 176.571 174.700 0.009 0.000 1.042 325 T CA 1.850 63.953 62.100 0.006 0.000 1.140 325 T CB -0.223 68.657 68.868 0.020 0.000 0.864 325 T HN 0.704 nan 8.240 nan 0.000 0.455 326 E N 0.381 120.600 120.200 0.033 0.000 2.077 326 E HA -0.144 4.208 4.350 0.003 0.000 0.193 326 E C 2.131 178.746 176.600 0.026 0.000 0.989 326 E CA 0.839 57.277 56.400 0.064 0.000 0.800 326 E CB -0.184 29.608 29.700 0.154 0.000 0.746 326 E HN 0.294 nan 8.360 nan 0.000 0.452 327 L N 0.836 121.995 121.223 -0.107 0.000 2.072 327 L HA -0.060 4.282 4.340 0.003 0.000 0.205 327 L C 2.084 178.939 176.870 -0.025 0.000 1.079 327 L CA 1.428 56.129 54.840 -0.232 0.000 0.752 327 L CB -0.495 41.219 42.059 -0.575 0.000 0.906 327 L HN 0.257 nan 8.230 nan 0.000 0.436 328 L N -0.603 120.626 121.223 0.009 0.000 2.083 328 L HA -0.227 4.116 4.340 0.003 0.000 0.209 328 L C 2.477 179.379 176.870 0.052 0.000 1.083 328 L CA 1.419 56.299 54.840 0.065 0.000 0.752 328 L CB -0.446 41.615 42.059 0.004 0.000 0.899 328 L HN 0.367 nan 8.230 nan 0.000 0.433 329 E N 0.040 120.246 120.200 0.009 0.000 2.150 329 E HA -0.199 4.153 4.350 0.003 0.000 0.193 329 E C 2.243 178.814 176.600 -0.049 0.000 0.985 329 E CA 1.017 57.414 56.400 -0.005 0.000 0.814 329 E CB -0.012 29.688 29.700 0.000 0.000 0.752 329 E HN 0.517 nan 8.360 nan 0.000 0.466 330 I N -0.007 120.498 120.570 -0.108 0.000 2.252 330 I HA -0.258 3.914 4.170 0.003 0.000 0.245 330 I C 1.919 177.756 176.117 -0.465 0.000 1.102 330 I CA 1.015 62.140 61.300 -0.292 0.000 1.385 330 I CB -0.251 37.547 38.000 -0.336 0.000 1.064 330 I HN 0.104 nan 8.210 nan 0.000 0.414 331 Y N 1.494 121.630 120.300 -0.272 0.000 2.114 331 Y HA -0.285 4.267 4.550 0.003 0.000 0.284 331 Y C 2.809 178.638 175.900 -0.120 0.000 1.143 331 Y CA 1.663 59.636 58.100 -0.212 0.000 1.135 331 Y CB -0.590 37.791 38.460 -0.131 0.000 0.980 331 Y HN 0.181 nan 8.280 nan 0.000 0.499 332 Q N -0.064 119.786 119.800 0.084 0.000 2.181 332 Q HA -0.251 4.091 4.340 0.003 0.000 0.205 332 Q C 2.213 178.239 176.000 0.043 0.000 0.980 332 Q CA 1.725 57.561 55.803 0.055 0.000 0.862 332 Q CB -0.212 28.546 28.738 0.034 0.000 0.905 332 Q HN 0.422 nan 8.270 nan 0.000 0.429 333 K N 0.405 120.810 120.400 0.008 0.000 2.026 333 K HA -0.183 4.139 4.320 0.003 0.000 0.208 333 K C 1.748 178.437 176.600 0.148 0.000 1.048 333 K CA 1.421 57.738 56.287 0.051 0.000 0.929 333 K CB -0.059 32.459 32.500 0.030 0.000 0.713 333 K HN 0.413 nan 8.250 nan 0.000 0.439 334 H N -0.948 118.120 119.070 -0.003 0.000 2.387 334 H HA -0.054 4.504 4.556 0.004 0.000 0.299 334 H C 1.827 177.167 175.328 0.019 0.000 1.090 334 H CA 0.580 56.626 56.048 -0.004 0.000 1.332 334 H CB 0.093 29.839 29.762 -0.026 0.000 1.386 334 H HN 0.352 nan 8.280 nan 0.000 0.516 335 A N 0.786 123.705 122.820 0.165 0.000 2.209 335 A HA 0.142 4.464 4.320 0.003 0.000 0.212 335 A C 2.169 179.795 177.584 0.071 0.000 1.158 335 A CA 0.944 53.044 52.037 0.106 0.000 0.742 335 A CB -0.233 18.823 19.000 0.095 0.000 0.790 335 A HN 0.444 nan 8.150 nan 0.000 0.472 336 A N -0.791 122.072 122.820 0.071 0.000 2.348 336 A HA 0.299 4.621 4.320 0.003 0.000 0.224 336 A C 1.018 178.625 177.584 0.039 0.000 1.227 336 A CA -0.113 51.952 52.037 0.047 0.000 0.885 336 A CB 0.092 19.117 19.000 0.042 0.000 0.933 336 A HN 0.424 nan 8.150 nan 0.000 0.506 337 K N 0.000 120.426 120.400 0.043 0.000 2.780 337 K HA 0.000 4.322 4.320 0.003 0.000 0.191 337 K CA 0.000 56.300 56.287 0.021 0.000 0.838 337 K CB 0.000 32.504 32.500 0.007 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543