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 2fhg_1_K DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGSXXXXX XXXXXLGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALLVDQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.602 174.600 0.004 0.000 1.055 8 S CA 0.000 58.202 58.200 0.003 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 P HA -0.251 nan 4.420 nan 0.000 0.222 9 P C 1.487 178.795 177.300 0.014 0.000 1.154 9 P CA 1.897 65.000 63.100 0.004 0.000 0.874 9 P CB 0.197 31.901 31.700 0.006 0.000 0.787 10 E N -0.813 119.399 120.200 0.019 0.000 2.016 10 E HA -0.219 4.131 4.350 0.000 0.000 0.190 10 E C 2.234 178.854 176.600 0.032 0.000 0.985 10 E CA 0.828 57.245 56.400 0.029 0.000 0.802 10 E CB -0.401 29.314 29.700 0.025 0.000 0.762 10 E HN 0.152 nan 8.360 nan 0.000 0.448 11 Q N -0.009 119.805 119.800 0.023 0.000 2.124 11 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 11 Q C 2.072 178.084 176.000 0.019 0.000 0.977 11 Q CA 1.280 57.097 55.803 0.023 0.000 0.850 11 Q CB -0.152 28.596 28.738 0.016 0.000 0.901 11 Q HN 0.363 nan 8.270 nan 0.000 0.429 12 A N 0.929 123.754 122.820 0.007 0.000 1.873 12 A HA -0.239 4.081 4.320 0.000 0.000 0.218 12 A C 2.013 179.589 177.584 -0.013 0.000 1.193 12 A CA 1.857 53.888 52.037 -0.010 0.000 0.629 12 A CB -0.564 18.423 19.000 -0.022 0.000 0.826 12 A HN 0.372 nan 8.150 nan 0.000 0.447 13 M N -1.095 118.511 119.600 0.010 0.000 2.213 13 M HA -0.101 4.379 4.480 0.000 0.000 0.263 13 M C 2.157 178.534 176.300 0.127 0.000 1.062 13 M CA 1.610 56.939 55.300 0.048 0.000 1.105 13 M CB -1.226 31.445 32.600 0.118 0.000 1.385 13 M HN 0.588 nan 8.290 nan 0.000 0.417 14 R N 0.491 121.051 120.500 0.099 0.000 2.081 14 R HA -0.136 4.204 4.340 0.000 0.000 0.235 14 R C 1.964 178.319 176.300 0.092 0.000 1.131 14 R CA 1.413 57.578 56.100 0.108 0.000 0.960 14 R CB -0.011 30.332 30.300 0.072 0.000 0.856 14 R HN 0.423 nan 8.270 nan 0.000 0.436 15 E N -0.133 120.096 120.200 0.048 0.000 2.085 15 E HA -0.211 4.139 4.350 0.000 0.000 0.194 15 E C 2.134 178.747 176.600 0.022 0.000 0.994 15 E CA 1.039 57.454 56.400 0.024 0.000 0.801 15 E CB 0.039 29.739 29.700 0.001 0.000 0.743 15 E HN 0.301 nan 8.360 nan 0.000 0.453 16 R N 0.600 121.103 120.500 0.006 0.000 2.082 16 R HA -0.083 4.257 4.340 0.000 0.000 0.234 16 R C 2.524 178.918 176.300 0.156 0.000 1.136 16 R CA 1.068 57.153 56.100 -0.026 0.000 0.935 16 R CB -1.172 28.924 30.300 -0.340 0.000 0.842 16 R HN 0.054 nan 8.270 nan 0.000 0.430 17 S N 1.409 117.334 115.700 0.375 0.000 2.389 17 S HA -0.210 4.260 4.470 0.000 0.000 0.229 17 S C 1.777 176.402 174.600 0.041 0.000 1.048 17 S CA 1.476 59.918 58.200 0.404 0.000 1.117 17 S CB -0.269 63.185 63.200 0.423 0.000 1.020 17 S HN 0.321 nan 8.310 nan 0.000 0.430 18 E N 0.863 121.100 120.200 0.062 0.000 2.045 18 E HA -0.229 4.121 4.350 0.000 0.000 0.212 18 E C 2.138 178.708 176.600 -0.050 0.000 1.039 18 E CA 1.434 57.837 56.400 0.005 0.000 0.860 18 E CB -0.790 28.923 29.700 0.022 0.000 0.776 18 E HN 0.461 nan 8.360 nan 0.000 0.467 19 L N 0.308 121.509 121.223 -0.036 0.000 2.021 19 L HA -0.304 4.036 4.340 0.000 0.000 0.215 19 L C 2.354 179.168 176.870 -0.092 0.000 1.074 19 L CA 2.282 57.094 54.840 -0.046 0.000 0.760 19 L CB -0.339 41.704 42.059 -0.027 0.000 0.889 19 L HN 0.159 nan 8.230 nan 0.000 0.433 20 A N -0.360 122.356 122.820 -0.172 0.000 1.832 20 A HA -0.245 4.075 4.320 0.000 0.000 0.214 20 A C 2.414 179.779 177.584 -0.365 0.000 1.200 20 A CA 1.635 53.486 52.037 -0.310 0.000 0.610 20 A CB -0.848 17.803 19.000 -0.582 0.000 0.842 20 A HN 0.478 nan 8.150 nan 0.000 0.444 21 R N 0.402 120.601 120.500 -0.502 0.000 2.153 21 R HA -0.207 4.133 4.340 0.000 0.000 0.252 21 R C 1.968 178.213 176.300 -0.091 0.000 1.158 21 R CA 2.238 58.195 56.100 -0.238 0.000 0.975 21 R CB -0.466 29.776 30.300 -0.097 0.000 0.871 21 R HN 0.639 nan 8.270 nan 0.000 0.450 22 K N -1.132 119.220 120.400 -0.080 0.000 1.985 22 K HA -0.087 4.233 4.320 0.000 0.000 0.210 22 K C 2.154 178.741 176.600 -0.023 0.000 1.047 22 K CA 1.417 57.684 56.287 -0.035 0.000 0.932 22 K CB -0.591 31.893 32.500 -0.027 0.000 0.716 22 K HN 0.357 nan 8.250 nan 0.000 0.439 23 G N 2.472 111.253 108.800 -0.032 0.000 2.513 23 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 23 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 23 G C 1.472 176.380 174.900 0.015 0.000 1.160 23 G CA 1.175 46.271 45.100 -0.006 0.000 0.767 23 G HN 0.107 nan 8.290 nan 0.000 0.571 24 I N 1.958 122.531 120.570 0.006 0.000 2.118 24 I HA -0.254 3.916 4.170 0.000 0.000 0.241 24 I C 3.293 179.430 176.117 0.034 0.000 1.070 24 I CA 1.603 62.923 61.300 0.033 0.000 1.327 24 I CB -1.633 36.390 38.000 0.039 0.000 1.034 24 I HN 0.290 nan 8.210 nan 0.000 0.405 25 A N 2.025 124.858 122.820 0.022 0.000 1.865 25 A HA -0.231 4.089 4.320 0.000 0.000 0.217 25 A C 2.410 180.009 177.584 0.026 0.000 1.191 25 A CA 2.148 54.199 52.037 0.024 0.000 0.623 25 A CB -0.832 18.178 19.000 0.018 0.000 0.826 25 A HN 0.592 nan 8.150 nan 0.000 0.444 26 R N -0.309 120.205 120.500 0.023 0.000 2.328 26 R HA 0.250 4.590 4.340 0.000 0.000 0.207 26 R C 0.835 177.157 176.300 0.037 0.000 1.056 26 R CA 0.735 56.850 56.100 0.026 0.000 1.016 26 R CB -0.557 29.755 30.300 0.020 0.000 0.872 26 R HN 0.405 nan 8.270 nan 0.000 0.471 27 A N 1.634 124.482 122.820 0.048 0.000 2.252 27 A HA 0.364 4.684 4.320 0.000 0.000 0.305 27 A C -0.370 177.249 177.584 0.059 0.000 1.097 27 A CA -0.820 51.258 52.037 0.067 0.000 0.849 27 A CB 0.630 19.687 19.000 0.094 0.000 1.142 27 A HN 0.257 nan 8.150 nan 0.000 0.499 28 K N 0.243 120.684 120.400 0.070 0.000 2.156 28 K HA 0.332 4.652 4.320 0.000 0.000 0.242 28 K C -0.267 176.359 176.600 0.044 0.000 1.033 28 K CA -0.014 56.306 56.287 0.056 0.000 0.878 28 K CB 0.203 32.744 32.500 0.067 0.000 1.057 28 K HN 0.523 nan 8.250 nan 0.000 0.505 29 S N 0.488 116.211 115.700 0.037 0.000 2.541 29 S HA 0.392 4.862 4.470 0.000 0.000 0.283 29 S C -0.599 174.018 174.600 0.028 0.000 1.196 29 S CA -0.903 57.316 58.200 0.030 0.000 1.062 29 S CB 1.325 64.544 63.200 0.030 0.000 1.009 29 S HN 0.296 nan 8.310 nan 0.000 0.502 30 V N 3.251 123.177 119.914 0.020 0.000 2.686 30 V HA 0.602 4.722 4.120 0.000 0.000 0.306 30 V C -0.808 175.313 176.094 0.045 0.000 1.065 30 V CA -0.615 61.699 62.300 0.024 0.000 0.894 30 V CB 1.911 33.719 31.823 -0.025 0.000 1.004 30 V HN 0.664 nan 8.190 nan 0.000 0.424 31 V N 2.963 122.921 119.914 0.073 0.000 2.760 31 V HA 0.937 5.057 4.120 0.000 0.000 0.309 31 V C -0.097 176.052 176.094 0.092 0.000 1.077 31 V CA -0.401 61.948 62.300 0.082 0.000 0.910 31 V CB 2.020 33.883 31.823 0.066 0.000 1.008 31 V HN 1.087 nan 8.190 nan 0.000 0.424 32 A N 4.745 127.603 122.820 0.063 0.000 2.435 32 A HA 1.058 5.378 4.320 0.000 0.000 0.304 32 A C -1.387 176.188 177.584 -0.015 0.000 1.064 32 A CA -0.532 51.462 52.037 -0.071 0.000 0.727 32 A CB 1.819 20.675 19.000 -0.240 0.000 1.284 32 A HN 1.269 nan 8.150 nan 0.000 0.415 33 L N -1.531 119.674 121.223 -0.031 0.000 2.479 33 L HA 0.954 5.294 4.340 0.000 0.000 0.255 33 L C -0.147 176.812 176.870 0.148 0.000 1.026 33 L CA -0.992 53.921 54.840 0.122 0.000 0.842 33 L CB 1.129 43.316 42.059 0.213 0.000 1.444 33 L HN 1.036 nan 8.230 nan 0.000 0.409 34 A N 0.820 123.795 122.820 0.259 0.000 2.320 34 A HA 0.707 5.027 4.320 0.000 0.000 0.287 34 A C -0.868 176.898 177.584 0.303 0.000 1.181 34 A CA -0.172 52.010 52.037 0.242 0.000 0.831 34 A CB -0.227 18.913 19.000 0.232 0.000 1.102 34 A HN 1.062 nan 8.150 nan 0.000 0.513 35 Y N 0.091 120.431 120.300 0.067 0.000 2.693 35 Y HA 0.659 5.209 4.550 0.000 0.000 0.331 35 Y C 1.091 177.000 175.900 0.015 0.000 1.092 35 Y CA -0.431 57.678 58.100 0.016 0.000 1.131 35 Y CB 0.853 39.312 38.460 -0.002 0.000 1.318 35 Y HN 0.690 nan 8.280 nan 0.000 0.510 36 A N 1.111 123.887 122.820 -0.074 0.000 1.881 36 A HA -0.178 4.142 4.320 0.000 0.000 0.219 36 A C 1.938 179.277 177.584 -0.408 0.000 1.215 36 A CA 2.761 54.703 52.037 -0.158 0.000 0.648 36 A CB -1.829 17.193 19.000 0.037 0.000 0.832 36 A HN 1.296 nan 8.150 nan 0.000 0.455 37 G N -2.770 105.513 108.800 -0.861 0.000 2.985 37 G HA2 0.457 4.417 3.960 0.000 0.000 0.209 37 G HA3 0.457 4.417 3.960 0.000 0.000 0.209 37 G C 0.720 175.257 174.900 -0.606 0.000 1.165 37 G CA 0.869 45.628 45.100 -0.570 0.000 0.776 37 G HN 1.539 nan 8.290 nan 0.000 0.541 38 G N -1.247 107.003 108.800 -0.916 0.000 2.451 38 G HA2 0.229 4.189 3.960 0.000 0.000 0.083 38 G HA3 0.229 4.189 3.960 0.000 0.000 0.083 38 G C -1.536 173.251 174.900 -0.189 0.000 1.107 38 G CA 0.065 44.954 45.100 -0.352 0.000 1.117 38 G HN 0.575 nan 8.290 nan 0.000 0.454 39 V N 1.015 120.972 119.914 0.072 0.000 2.540 39 V HA 0.712 4.832 4.120 0.000 0.000 0.302 39 V C -0.526 175.629 176.094 0.101 0.000 1.035 39 V CA -0.564 61.779 62.300 0.073 0.000 0.873 39 V CB 1.520 33.276 31.823 -0.112 0.000 0.992 39 V HN 0.899 nan 8.190 nan 0.000 0.428 40 L N 4.812 126.050 121.223 0.025 0.000 2.295 40 L HA 0.680 5.020 4.340 0.000 0.000 0.285 40 L C -1.245 175.492 176.870 -0.221 0.000 1.035 40 L CA 0.289 55.102 54.840 -0.044 0.000 0.806 40 L CB 0.918 42.928 42.059 -0.082 0.000 1.214 40 L HN 0.468 nan 8.230 nan 0.000 0.426 41 F N 5.038 125.064 119.950 0.128 0.000 2.411 41 F HA 0.647 5.174 4.527 0.000 0.000 0.352 41 F C -0.331 175.513 175.800 0.073 0.000 1.123 41 F CA -0.564 57.503 58.000 0.112 0.000 1.044 41 F CB 1.832 40.933 39.000 0.167 0.000 1.135 41 F HN 0.128 nan 8.300 nan 0.000 0.461 42 V N 2.909 122.954 119.914 0.218 0.000 2.668 42 V HA 0.880 5.000 4.120 0.000 0.000 0.304 42 V C -0.789 175.371 176.094 0.111 0.000 1.071 42 V CA -0.838 61.540 62.300 0.131 0.000 0.894 42 V CB 1.679 33.542 31.823 0.065 0.000 1.008 42 V HN 0.877 nan 8.190 nan 0.000 0.425 43 A N 3.518 126.395 122.820 0.095 0.000 2.520 43 A HA 0.787 5.107 4.320 0.000 0.000 0.298 43 A C -0.515 177.107 177.584 0.062 0.000 1.051 43 A CA -0.758 51.322 52.037 0.071 0.000 0.690 43 A CB 1.402 20.441 19.000 0.065 0.000 1.281 43 A HN 0.974 nan 8.150 nan 0.000 0.402 44 E N 1.054 121.285 120.200 0.051 0.000 2.324 44 E HA 0.375 4.725 4.350 0.000 0.000 0.271 44 E C -0.548 176.086 176.600 0.057 0.000 1.028 44 E CA -0.193 56.235 56.400 0.047 0.000 0.890 44 E CB 0.545 30.267 29.700 0.037 0.000 1.004 44 E HN 0.470 nan 8.360 nan 0.000 0.431 45 N N 4.042 122.775 118.700 0.055 0.000 2.655 45 N HA 0.156 4.896 4.740 0.000 0.000 0.277 45 N C -2.311 173.224 175.510 0.042 0.000 1.177 45 N CA -1.688 51.399 53.050 0.061 0.000 0.882 45 N CB 1.665 40.204 38.487 0.086 0.000 1.481 45 N HN 0.210 nan 8.380 nan 0.000 0.547 46 P HA -0.054 nan 4.420 nan 0.000 0.217 46 P C 0.476 177.782 177.300 0.010 0.000 1.151 46 P CA 0.512 63.622 63.100 0.017 0.000 0.828 46 P CB 0.141 31.848 31.700 0.011 0.000 0.788 47 S N 0.300 116.003 115.700 0.004 0.000 2.566 47 S HA -0.022 4.448 4.470 0.000 0.000 0.280 47 S C 1.510 176.113 174.600 0.004 0.000 1.343 47 S CA -0.176 58.017 58.200 -0.012 0.000 1.036 47 S CB 0.476 63.649 63.200 -0.044 0.000 0.866 47 S HN 0.186 nan 8.310 nan 0.000 0.526 48 R N 1.473 121.970 120.500 -0.004 0.000 2.206 48 R HA 0.184 4.524 4.340 0.000 0.000 0.198 48 R C 1.762 178.072 176.300 0.016 0.000 0.986 48 R CA 0.869 56.974 56.100 0.009 0.000 1.029 48 R CB -0.316 29.986 30.300 0.003 0.000 0.966 48 R HN 0.600 nan 8.270 nan 0.000 0.487 49 S N 0.750 116.451 115.700 0.000 0.000 2.599 49 S HA 0.261 4.731 4.470 0.000 0.000 0.236 49 S C 0.705 175.318 174.600 0.022 0.000 1.077 49 S CA -0.588 57.618 58.200 0.011 0.000 0.906 49 S CB 0.008 63.202 63.200 -0.010 0.000 0.804 49 S HN 0.085 nan 8.310 nan 0.000 0.497 50 L N 2.926 124.118 121.223 -0.052 0.000 2.433 50 L HA 0.370 4.710 4.340 0.000 0.000 0.284 50 L C -0.283 176.684 176.870 0.162 0.000 1.120 50 L CA -0.084 54.690 54.840 -0.110 0.000 0.879 50 L CB 0.062 41.793 42.059 -0.546 0.000 1.232 50 L HN 0.271 nan 8.230 nan 0.000 0.454 51 Q N 2.801 122.817 119.800 0.360 0.000 2.241 51 Q HA 0.258 4.598 4.340 0.000 0.000 0.254 51 Q C 0.144 176.459 176.000 0.524 0.000 0.917 51 Q CA -0.493 55.524 55.803 0.357 0.000 0.919 51 Q CB 2.084 30.984 28.738 0.269 0.000 1.237 51 Q HN 0.440 nan 8.270 nan 0.000 0.434 52 K N 1.494 122.123 120.400 0.380 0.000 2.358 52 K HA 0.276 4.596 4.320 0.000 0.000 0.197 52 K C -0.098 176.556 176.600 0.089 0.000 1.025 52 K CA 0.347 56.790 56.287 0.261 0.000 1.104 52 K CB 0.618 33.177 32.500 0.099 0.000 0.855 52 K HN 0.448 nan 8.250 nan 0.000 0.531 53 I N 0.088 120.750 120.570 0.152 0.000 2.545 53 I HA 0.225 4.395 4.170 0.000 0.000 0.292 53 I C -0.693 175.521 176.117 0.162 0.000 1.040 53 I CA -0.713 60.620 61.300 0.055 0.000 1.068 53 I CB 2.259 40.283 38.000 0.041 0.000 1.251 53 I HN -0.166 nan 8.210 nan 0.000 0.424 54 S N 3.580 119.307 115.700 0.045 0.000 2.570 54 S HA 0.313 4.783 4.470 0.000 0.000 0.270 54 S C -1.180 173.058 174.600 -0.604 0.000 1.149 54 S CA -0.673 57.490 58.200 -0.062 0.000 0.837 54 S CB 1.759 64.976 63.200 0.029 0.000 1.124 54 S HN 0.679 nan 8.310 nan 0.000 0.465 55 E N 1.946 121.601 120.200 -0.909 0.000 2.383 55 E HA 0.323 4.673 4.350 0.000 0.000 0.264 55 E C 0.068 176.490 176.600 -0.296 0.000 1.050 55 E CA -0.186 55.678 56.400 -0.892 0.000 0.896 55 E CB 0.527 29.914 29.700 -0.521 0.000 0.982 55 E HN 0.620 nan 8.360 nan 0.000 0.424 56 L N 2.749 123.887 121.223 -0.142 0.000 2.590 56 L HA 0.282 4.622 4.340 0.000 0.000 0.181 56 L C -0.017 176.939 176.870 0.143 0.000 1.134 56 L CA -0.167 54.691 54.840 0.031 0.000 0.850 56 L CB 0.298 42.434 42.059 0.127 0.000 1.172 56 L HN 0.564 nan 8.230 nan 0.000 0.498 57 Y N -0.111 120.176 120.300 -0.021 0.000 2.638 57 Y HA 0.182 4.732 4.550 0.000 0.000 0.339 57 Y C 0.510 176.411 175.900 0.002 0.000 1.084 57 Y CA -1.190 56.904 58.100 -0.010 0.000 1.068 57 Y CB 1.164 39.624 38.460 -0.001 0.000 1.294 57 Y HN 0.063 nan 8.280 nan 0.000 0.480 58 D N 0.617 120.804 120.400 -0.354 0.000 3.000 58 D HA -0.266 4.374 4.640 0.000 0.000 0.196 58 D C 0.800 177.089 176.300 -0.018 0.000 1.110 58 D CA 2.109 55.986 54.000 -0.204 0.000 0.873 58 D CB 0.109 40.750 40.800 -0.266 0.000 0.948 58 D HN 0.401 nan 8.370 nan 0.000 0.496 59 R N -0.600 119.936 120.500 0.060 0.000 2.629 59 R HA 0.353 4.693 4.340 0.000 0.000 0.386 59 R C -0.339 176.071 176.300 0.183 0.000 1.071 59 R CA -0.188 55.982 56.100 0.117 0.000 1.104 59 R CB 0.846 31.209 30.300 0.104 0.000 1.370 59 R HN 0.124 nan 8.270 nan 0.000 0.574 60 V N -0.213 119.808 119.914 0.178 0.000 2.623 60 V HA 0.805 4.925 4.120 0.000 0.000 0.304 60 V C -0.664 175.509 176.094 0.132 0.000 1.054 60 V CA -0.670 61.750 62.300 0.201 0.000 0.882 60 V CB 1.901 33.858 31.823 0.223 0.000 1.002 60 V HN 0.338 nan 8.190 nan 0.000 0.424 61 G N 4.633 113.541 108.800 0.180 0.000 2.417 61 G HA2 0.670 4.630 3.960 0.000 0.000 0.334 61 G HA3 0.670 4.630 3.960 0.000 0.000 0.334 61 G C -1.597 173.303 174.900 -0.000 0.000 1.150 61 G CA -0.611 44.488 45.100 -0.002 0.000 0.923 61 G HN 0.815 nan 8.290 nan 0.000 0.485 62 F N 1.541 121.257 119.950 -0.390 0.000 2.507 62 F HA 0.747 5.274 4.527 0.000 0.000 0.325 62 F C -0.154 175.358 175.800 -0.480 0.000 1.116 62 F CA -0.894 56.931 58.000 -0.292 0.000 0.930 62 F CB 2.017 40.920 39.000 -0.161 0.000 1.146 62 F HN 0.703 nan 8.300 nan 0.000 0.447 63 A N 4.514 126.747 122.820 -0.977 0.000 2.427 63 A HA 0.945 5.265 4.320 0.000 0.000 0.298 63 A C -1.719 175.304 177.584 -0.935 0.000 1.036 63 A CA -0.111 51.471 52.037 -0.759 0.000 0.701 63 A CB 1.153 19.946 19.000 -0.345 0.000 1.250 63 A HN 1.541 nan 8.150 nan 0.000 0.412 64 A N 0.667 122.971 122.820 -0.860 0.000 2.556 64 A HA 0.995 5.315 4.320 0.000 0.000 0.294 64 A C -0.420 176.681 177.584 -0.804 0.000 1.091 64 A CA -0.020 51.528 52.037 -0.814 0.000 0.704 64 A CB 1.458 19.946 19.000 -0.853 0.000 1.300 64 A HN 2.536 nan 8.150 nan 0.000 0.406 65 A N -0.152 122.373 122.820 -0.491 0.000 2.401 65 A HA 1.019 5.339 4.320 0.000 0.000 0.310 65 A C 0.314 177.874 177.584 -0.039 0.000 1.075 65 A CA 0.172 52.048 52.037 -0.268 0.000 0.746 65 A CB 1.353 20.292 19.000 -0.102 0.000 1.277 65 A HN 2.840 nan 8.150 nan 0.000 0.425 66 G N 0.418 109.328 108.800 0.183 0.000 2.260 66 G HA2 0.180 4.140 3.960 0.000 0.000 0.250 66 G HA3 0.180 4.140 3.960 0.000 0.000 0.250 66 G C -0.708 174.421 174.900 0.381 0.000 1.340 66 G CA -0.379 44.882 45.100 0.269 0.000 1.056 66 G HN 0.829 nan 8.290 nan 0.000 0.471 67 K N 0.623 121.170 120.400 0.246 0.000 2.378 67 K HA 0.371 4.691 4.320 0.000 0.000 0.288 67 K C 1.231 177.821 176.600 -0.016 0.000 1.057 67 K CA -0.240 56.117 56.287 0.116 0.000 0.971 67 K CB 0.130 32.630 32.500 0.000 0.000 0.975 67 K HN 0.424 nan 8.250 nan 0.000 0.475 68 F N 5.635 125.438 119.950 -0.246 0.000 2.025 68 F HA -0.379 4.148 4.527 0.000 0.000 0.297 68 F C 2.104 177.419 175.800 -0.809 0.000 1.132 68 F CA 2.463 59.973 58.000 -0.816 0.000 1.191 68 F CB -0.224 38.550 39.000 -0.377 0.000 0.963 68 F HN 0.786 nan 8.300 nan 0.000 0.481 69 N N 0.373 118.929 118.700 -0.241 0.000 2.334 69 N HA -0.244 4.496 4.740 0.000 0.000 0.187 69 N C 1.302 176.613 175.510 -0.332 0.000 1.016 69 N CA 1.956 54.864 53.050 -0.237 0.000 0.879 69 N CB -0.719 37.731 38.487 -0.062 0.000 0.965 69 N HN 0.607 nan 8.380 nan 0.000 0.438 70 E N -0.004 119.967 120.200 -0.381 0.000 2.075 70 E HA -0.044 4.306 4.350 0.000 0.000 0.190 70 E C 1.757 178.363 176.600 0.010 0.000 0.969 70 E CA 0.878 57.083 56.400 -0.325 0.000 0.815 70 E CB -0.291 29.050 29.700 -0.598 0.000 0.776 70 E HN 0.562 nan 8.360 nan 0.000 0.457 71 F N 1.356 121.298 119.950 -0.013 0.000 2.367 71 F HA 0.086 4.613 4.527 0.000 0.000 0.298 71 F C 1.642 177.401 175.800 -0.069 0.000 1.094 71 F CA 0.885 58.924 58.000 0.066 0.000 1.409 71 F CB -0.545 38.522 39.000 0.111 0.000 1.064 71 F HN -0.134 nan 8.300 nan 0.000 0.528 72 D N 0.628 120.653 120.400 -0.625 0.000 2.144 72 D HA -0.227 4.413 4.640 0.000 0.000 0.199 72 D C 2.129 178.288 176.300 -0.234 0.000 0.984 72 D CA 1.338 55.017 54.000 -0.536 0.000 0.834 72 D CB -0.413 39.778 40.800 -1.015 0.000 0.955 72 D HN 0.267 nan 8.370 nan 0.000 0.465 73 N N 0.161 118.773 118.700 -0.147 0.000 2.025 73 N HA -0.152 4.588 4.740 0.000 0.000 0.194 73 N C 2.074 177.613 175.510 0.049 0.000 1.044 73 N CA 1.103 54.148 53.050 -0.008 0.000 0.851 73 N CB -0.337 38.204 38.487 0.092 0.000 1.036 73 N HN 0.280 nan 8.380 nan 0.000 0.422 74 L N 0.983 122.296 121.223 0.150 0.000 2.079 74 L HA -0.154 4.186 4.340 0.000 0.000 0.210 74 L C 2.851 179.807 176.870 0.144 0.000 1.081 74 L CA 1.071 56.061 54.840 0.250 0.000 0.752 74 L CB -0.472 41.806 42.059 0.365 0.000 0.896 74 L HN 0.250 nan 8.230 nan 0.000 0.433 75 R N 0.375 120.745 120.500 -0.216 0.000 2.096 75 R HA -0.207 4.133 4.340 0.000 0.000 0.240 75 R C 2.508 178.631 176.300 -0.296 0.000 1.139 75 R CA 1.751 57.421 56.100 -0.716 0.000 0.952 75 R CB -0.095 29.734 30.300 -0.785 0.000 0.854 75 R HN 0.316 nan 8.270 nan 0.000 0.436 76 R N -0.778 119.631 120.500 -0.151 0.000 2.070 76 R HA -0.086 4.254 4.340 0.000 0.000 0.232 76 R C 2.479 178.760 176.300 -0.031 0.000 1.138 76 R CA 1.402 57.457 56.100 -0.074 0.000 0.936 76 R CB -0.886 29.386 30.300 -0.047 0.000 0.839 76 R HN 0.410 nan 8.270 nan 0.000 0.429 77 G N 0.474 109.271 108.800 -0.006 0.000 2.547 77 G HA2 -0.328 3.632 3.960 0.000 0.000 0.221 77 G HA3 -0.328 3.632 3.960 0.000 0.000 0.221 77 G C 1.484 176.376 174.900 -0.015 0.000 1.140 77 G CA 1.323 46.422 45.100 -0.001 0.000 0.760 77 G HN 0.499 nan 8.290 nan 0.000 0.583 78 G N 1.141 109.928 108.800 -0.022 0.000 2.511 78 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 78 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 78 G C 1.775 176.703 174.900 0.046 0.000 1.218 78 G CA 0.949 46.035 45.100 -0.024 0.000 0.788 78 G HN 0.448 nan 8.290 nan 0.000 0.560 79 I N 0.229 120.807 120.570 0.014 0.000 2.236 79 I HA -0.259 3.911 4.170 0.000 0.000 0.249 79 I C 3.031 179.162 176.117 0.023 0.000 1.102 79 I CA 1.172 62.486 61.300 0.023 0.000 1.365 79 I CB -0.308 37.687 38.000 -0.008 0.000 1.051 79 I HN 0.161 nan 8.210 nan 0.000 0.420 80 Q N 0.468 120.280 119.800 0.020 0.000 2.002 80 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 80 Q C 2.221 178.245 176.000 0.039 0.000 0.988 80 Q CA 2.106 57.925 55.803 0.026 0.000 0.843 80 Q CB -0.667 28.089 28.738 0.029 0.000 0.908 80 Q HN 0.502 nan 8.270 nan 0.000 0.420 81 F N 0.854 120.752 119.950 -0.088 0.000 2.095 81 F HA -0.205 4.322 4.527 0.000 0.000 0.298 81 F C 2.063 177.794 175.800 -0.114 0.000 1.104 81 F CA 1.575 59.512 58.000 -0.105 0.000 1.232 81 F CB -0.675 38.232 39.000 -0.156 0.000 0.987 81 F HN 0.080 nan 8.300 nan 0.000 0.475 82 A N 0.550 123.184 122.820 -0.310 0.000 1.842 82 A HA -0.255 4.065 4.320 0.000 0.000 0.217 82 A C 2.157 179.440 177.584 -0.502 0.000 1.206 82 A CA 2.100 53.833 52.037 -0.506 0.000 0.630 82 A CB -1.428 17.445 19.000 -0.211 0.000 0.839 82 A HN 0.489 nan 8.150 nan 0.000 0.447 83 D N -0.762 119.557 120.400 -0.134 0.000 2.157 83 D HA -0.168 4.472 4.640 0.000 0.000 0.191 83 D C 2.062 178.330 176.300 -0.053 0.000 1.004 83 D CA 2.176 56.200 54.000 0.040 0.000 0.854 83 D CB -0.711 40.130 40.800 0.068 0.000 0.936 83 D HN 0.476 nan 8.370 nan 0.000 0.446 84 T N 1.057 115.539 114.554 -0.120 0.000 2.622 84 T HA -0.177 4.173 4.350 0.000 0.000 0.266 84 T C 1.972 176.574 174.700 -0.164 0.000 1.047 84 T CA 0.890 62.934 62.100 -0.093 0.000 1.159 84 T CB -0.069 68.740 68.868 -0.098 0.000 0.863 84 T HN 0.036 nan 8.240 nan 0.000 0.422 85 R N 0.773 121.049 120.500 -0.373 0.000 2.113 85 R HA -0.091 4.249 4.340 0.000 0.000 0.244 85 R C 2.712 178.907 176.300 -0.175 0.000 1.142 85 R CA 1.918 57.809 56.100 -0.348 0.000 0.953 85 R CB -1.245 28.633 30.300 -0.703 0.000 0.860 85 R HN 0.532 nan 8.270 nan 0.000 0.438 86 G N -1.202 107.459 108.800 -0.232 0.000 2.443 86 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 86 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 86 G C 1.341 176.304 174.900 0.106 0.000 1.131 86 G CA 0.481 45.558 45.100 -0.038 0.000 0.775 86 G HN 0.401 nan 8.290 nan 0.000 0.547 87 Y N 1.739 121.999 120.300 -0.068 0.000 2.365 87 Y HA 0.320 4.870 4.550 0.000 0.000 0.293 87 Y C 2.736 178.551 175.900 -0.141 0.000 1.119 87 Y CA 0.435 58.494 58.100 -0.068 0.000 1.203 87 Y CB -0.328 38.093 38.460 -0.064 0.000 1.026 87 Y HN 0.218 nan 8.280 nan 0.000 0.549 88 A N -0.583 122.054 122.820 -0.305 0.000 1.877 88 A HA -0.118 4.202 4.320 0.000 0.000 0.216 88 A C 1.412 178.573 177.584 -0.706 0.000 1.186 88 A CA 2.087 53.742 52.037 -0.636 0.000 0.620 88 A CB -0.841 17.666 19.000 -0.820 0.000 0.822 88 A HN 0.528 nan 8.150 nan 0.000 0.443 89 Y N -2.049 118.183 120.300 -0.113 0.000 2.893 89 Y HA 0.500 5.050 4.550 0.000 0.000 0.195 89 Y C 0.464 176.337 175.900 -0.045 0.000 0.964 89 Y CA -0.070 57.983 58.100 -0.080 0.000 1.596 89 Y CB 0.038 38.459 38.460 -0.065 0.000 1.247 89 Y HN 0.306 nan 8.280 nan 0.000 0.464 90 D N -2.016 118.491 120.400 0.179 0.000 2.623 90 D HA 0.299 4.939 4.640 0.000 0.000 0.241 90 D C 0.297 176.687 176.300 0.150 0.000 1.241 90 D CA -0.558 53.521 54.000 0.131 0.000 0.788 90 D CB 1.227 42.095 40.800 0.113 0.000 1.413 90 D HN 0.046 nan 8.370 nan 0.000 0.429 91 R N 0.941 121.563 120.500 0.202 0.000 2.133 91 R HA -0.211 4.129 4.340 0.000 0.000 0.245 91 R C 1.512 177.978 176.300 0.276 0.000 1.137 91 R CA 1.210 57.512 56.100 0.337 0.000 0.947 91 R CB -0.352 30.090 30.300 0.236 0.000 0.865 91 R HN 0.305 nan 8.270 nan 0.000 0.437 92 R N 0.894 121.521 120.500 0.211 0.000 2.341 92 R HA -0.084 4.256 4.340 0.000 0.000 0.213 92 R C 0.245 176.670 176.300 0.207 0.000 1.082 92 R CA 1.097 57.360 56.100 0.273 0.000 1.017 92 R CB 0.016 30.470 30.300 0.258 0.000 0.860 92 R HN 0.286 nan 8.270 nan 0.000 0.473 93 D N -1.312 119.161 120.400 0.122 0.000 2.402 93 D HA 0.077 4.717 4.640 0.000 0.000 0.216 93 D C -0.551 175.744 176.300 -0.009 0.000 1.128 93 D CA 0.045 54.071 54.000 0.043 0.000 0.833 93 D CB 0.568 41.374 40.800 0.010 0.000 0.971 93 D HN -0.121 nan 8.370 nan 0.000 0.503 94 V N 1.109 121.014 119.914 -0.014 0.000 2.481 94 V HA 0.339 4.459 4.120 0.000 0.000 0.286 94 V C 1.435 177.561 176.094 0.054 0.000 1.042 94 V CA -0.052 62.193 62.300 -0.091 0.000 0.928 94 V CB 1.749 33.365 31.823 -0.345 0.000 0.986 94 V HN 0.236 nan 8.190 nan 0.000 0.462 95 T N -0.543 114.046 114.554 0.058 0.000 2.958 95 T HA 0.312 4.662 4.350 0.000 0.000 0.256 95 T C 1.469 176.244 174.700 0.124 0.000 0.983 95 T CA 1.144 63.306 62.100 0.103 0.000 0.924 95 T CB 0.655 69.564 68.868 0.067 0.000 1.136 95 T HN 1.460 nan 8.240 nan 0.000 0.506 96 G N 2.435 111.297 108.800 0.103 0.000 2.507 96 G HA2 -0.413 3.547 3.960 0.000 0.000 0.240 96 G HA3 -0.413 3.547 3.960 0.000 0.000 0.240 96 G C 1.289 176.147 174.900 -0.071 0.000 1.119 96 G CA 0.701 45.867 45.100 0.110 0.000 0.664 96 G HN 0.607 nan 8.290 nan 0.000 0.516 97 R N 1.099 121.524 120.500 -0.125 0.000 2.120 97 R HA -0.036 4.304 4.340 0.000 0.000 0.234 97 R C 2.538 178.689 176.300 -0.248 0.000 1.123 97 R CA 2.430 58.286 56.100 -0.407 0.000 0.975 97 R CB -0.534 29.700 30.300 -0.111 0.000 0.866 97 R HN 0.730 nan 8.270 nan 0.000 0.446 98 Q N -0.039 119.713 119.800 -0.080 0.000 1.993 98 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 98 Q C 2.242 178.211 176.000 -0.052 0.000 0.984 98 Q CA 1.663 57.457 55.803 -0.014 0.000 0.837 98 Q CB -0.159 28.652 28.738 0.122 0.000 0.902 98 Q HN 0.178 nan 8.270 nan 0.000 0.423 99 L N 0.481 121.713 121.223 0.015 0.000 2.127 99 L HA -0.222 4.118 4.340 0.000 0.000 0.211 99 L C 2.310 179.157 176.870 -0.038 0.000 1.089 99 L CA 1.705 56.520 54.840 -0.040 0.000 0.757 99 L CB -0.856 41.273 42.059 0.117 0.000 0.899 99 L HN 0.199 nan 8.230 nan 0.000 0.434 100 A N -0.340 122.442 122.820 -0.062 0.000 1.883 100 A HA -0.243 4.077 4.320 0.000 0.000 0.217 100 A C 2.233 179.766 177.584 -0.086 0.000 1.186 100 A CA 1.957 53.947 52.037 -0.078 0.000 0.624 100 A CB -0.666 18.077 19.000 -0.429 0.000 0.822 100 A HN 0.486 nan 8.150 nan 0.000 0.444 101 N N 0.175 118.780 118.700 -0.159 0.000 2.061 101 N HA -0.158 4.582 4.740 0.000 0.000 0.193 101 N C 1.835 177.241 175.510 -0.172 0.000 1.030 101 N CA 1.865 54.827 53.050 -0.146 0.000 0.856 101 N CB -0.577 37.821 38.487 -0.148 0.000 1.023 101 N HN 0.289 nan 8.380 nan 0.000 0.424 102 V N 0.827 120.573 119.914 -0.280 0.000 2.237 102 V HA -0.246 3.874 4.120 0.000 0.000 0.245 102 V C 1.977 177.911 176.094 -0.267 0.000 1.046 102 V CA 1.546 63.599 62.300 -0.413 0.000 1.007 102 V CB -0.949 30.415 31.823 -0.765 0.000 0.638 102 V HN 0.188 nan 8.190 nan 0.000 0.445 103 Y N 0.896 121.118 120.300 -0.129 0.000 2.151 103 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 103 Y C 2.587 178.440 175.900 -0.079 0.000 1.166 103 Y CA 1.339 59.399 58.100 -0.068 0.000 1.163 103 Y CB -1.265 37.195 38.460 -0.000 0.000 0.974 103 Y HN 0.192 nan 8.280 nan 0.000 0.511 104 A N -0.510 122.349 122.820 0.065 0.000 1.908 104 A HA -0.294 4.026 4.320 0.000 0.000 0.218 104 A C 2.164 179.724 177.584 -0.040 0.000 1.181 104 A CA 1.989 54.021 52.037 -0.010 0.000 0.627 104 A CB -0.778 18.199 19.000 -0.039 0.000 0.818 104 A HN 0.417 nan 8.150 nan 0.000 0.445 105 Q N -0.488 119.271 119.800 -0.068 0.000 1.993 105 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 105 Q C 2.212 178.173 176.000 -0.065 0.000 0.984 105 Q CA 2.583 58.339 55.803 -0.078 0.000 0.837 105 Q CB -0.926 27.741 28.738 -0.120 0.000 0.902 105 Q HN 0.636 nan 8.270 nan 0.000 0.423 106 T N 0.975 115.483 114.554 -0.076 0.000 2.580 106 T HA -0.189 4.161 4.350 0.000 0.000 0.265 106 T C 1.801 176.462 174.700 -0.065 0.000 1.063 106 T CA 1.691 63.746 62.100 -0.075 0.000 1.170 106 T CB -0.579 68.247 68.868 -0.070 0.000 0.863 106 T HN 0.217 nan 8.240 nan 0.000 0.418 107 L N 0.712 121.916 121.223 -0.032 0.000 2.079 107 L HA -0.082 4.258 4.340 0.000 0.000 0.210 107 L C 3.026 179.914 176.870 0.029 0.000 1.081 107 L CA 1.390 56.219 54.840 -0.019 0.000 0.752 107 L CB -1.188 40.882 42.059 0.019 0.000 0.896 107 L HN 0.418 nan 8.230 nan 0.000 0.433 108 G N -0.450 108.352 108.800 0.003 0.000 2.491 108 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 108 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 108 G C 1.537 176.484 174.900 0.078 0.000 1.180 108 G CA 1.499 46.614 45.100 0.026 0.000 0.774 108 G HN 0.320 nan 8.290 nan 0.000 0.562 109 T N 1.438 116.008 114.554 0.026 0.000 2.652 109 T HA -0.108 4.242 4.350 0.000 0.000 0.267 109 T C 2.383 177.107 174.700 0.040 0.000 1.039 109 T CA 1.235 63.347 62.100 0.021 0.000 1.153 109 T CB -0.263 68.594 68.868 -0.018 0.000 0.863 109 T HN 0.254 nan 8.240 nan 0.000 0.428 110 I N 0.402 120.980 120.570 0.013 0.000 2.113 110 I HA -0.233 3.937 4.170 0.000 0.000 0.242 110 I C 2.125 178.313 176.117 0.118 0.000 1.064 110 I CA 1.640 62.951 61.300 0.017 0.000 1.320 110 I CB -0.455 37.476 38.000 -0.114 0.000 1.028 110 I HN 0.132 nan 8.210 nan 0.000 0.406 111 F N 1.191 121.160 119.950 0.032 0.000 2.373 111 F HA -0.230 4.297 4.527 0.000 0.000 0.300 111 F C 2.120 177.952 175.800 0.054 0.000 1.080 111 F CA 1.745 59.790 58.000 0.076 0.000 1.417 111 F CB -0.228 38.826 39.000 0.089 0.000 1.070 111 F HN 0.045 nan 8.300 nan 0.000 0.546 112 T N -1.780 112.813 114.554 0.066 0.000 3.111 112 T HA 0.029 4.379 4.350 0.000 0.000 0.236 112 T C 1.508 176.192 174.700 -0.026 0.000 0.984 112 T CA 0.600 62.699 62.100 -0.003 0.000 1.195 112 T CB -0.061 68.838 68.868 0.053 0.000 0.929 112 T HN -0.028 nan 8.240 nan 0.000 0.431 113 E N 1.282 121.483 120.200 0.001 0.000 2.033 113 E HA 0.099 4.449 4.350 0.000 0.000 0.189 113 E C 0.883 177.482 176.600 -0.000 0.000 0.979 113 E CA 0.626 57.025 56.400 -0.002 0.000 0.802 113 E CB -0.046 29.656 29.700 0.003 0.000 0.763 113 E HN 0.346 nan 8.360 nan 0.000 0.449 114 Q N 0.049 119.858 119.800 0.016 0.000 2.395 114 Q HA 0.081 4.421 4.340 0.000 0.000 0.271 114 Q C 1.003 177.013 176.000 0.017 0.000 1.026 114 Q CA 0.489 56.315 55.803 0.038 0.000 0.900 114 Q CB 1.015 29.810 28.738 0.094 0.000 1.266 114 Q HN 0.230 nan 8.270 nan 0.000 0.430 115 A N 3.450 126.282 122.820 0.020 0.000 1.841 115 A HA -0.136 4.184 4.320 0.000 0.000 0.216 115 A C 0.987 178.566 177.584 -0.008 0.000 1.199 115 A CA 1.485 53.521 52.037 -0.001 0.000 0.621 115 A CB 0.003 19.005 19.000 0.004 0.000 0.835 115 A HN 0.556 nan 8.150 nan 0.000 0.445 116 K N 0.912 121.326 120.400 0.023 0.000 2.235 116 K HA 0.361 4.682 4.320 0.000 0.000 0.266 116 K C -3.092 173.568 176.600 0.101 0.000 0.980 116 K CA -2.332 53.972 56.287 0.028 0.000 0.849 116 K CB 1.485 33.996 32.500 0.019 0.000 1.098 116 K HN 0.118 nan 8.250 nan 0.000 0.445 117 P HA 0.071 nan 4.420 nan 0.000 0.275 117 P C -0.646 176.864 177.300 0.350 0.000 1.228 117 P CA -0.279 62.980 63.100 0.265 0.000 0.786 117 P CB 0.263 32.160 31.700 0.328 0.000 0.927 118 Y N 0.667 121.073 120.300 0.178 0.000 2.717 118 Y HA -0.035 4.515 4.550 0.000 0.000 0.330 118 Y C 1.435 177.424 175.900 0.149 0.000 1.217 118 Y CA 0.471 58.659 58.100 0.148 0.000 1.506 118 Y CB -0.158 38.396 38.460 0.157 0.000 1.268 118 Y HN 0.390 nan 8.280 nan 0.000 0.561 119 E N 3.299 123.592 120.200 0.155 0.000 2.028 119 E HA 0.356 4.706 4.350 0.000 0.000 0.275 119 E C -0.879 175.816 176.600 0.160 0.000 1.171 119 E CA -0.328 56.133 56.400 0.102 0.000 1.186 119 E CB -0.005 29.716 29.700 0.034 0.000 1.256 119 E HN 0.403 nan 8.360 nan 0.000 0.474 120 V N -1.553 118.497 119.914 0.227 0.000 3.159 120 V HA 0.617 4.737 4.120 0.000 0.000 0.308 120 V C -0.806 175.391 176.094 0.171 0.000 1.190 120 V CA -1.116 61.314 62.300 0.218 0.000 1.037 120 V CB 2.419 34.420 31.823 0.298 0.000 1.060 120 V HN 0.283 nan 8.190 nan 0.000 0.437 121 E N 0.728 120.968 120.200 0.067 0.000 2.308 121 E HA 0.735 5.085 4.350 0.000 0.000 0.275 121 E C -2.148 174.381 176.600 -0.118 0.000 0.890 121 E CA -0.640 55.765 56.400 0.009 0.000 0.754 121 E CB 2.277 31.992 29.700 0.025 0.000 1.207 121 E HN 0.729 nan 8.360 nan 0.000 0.426 122 L N 2.276 123.404 121.223 -0.159 0.000 2.301 122 L HA 0.669 5.009 4.340 0.000 0.000 0.264 122 L C -1.147 175.569 176.870 -0.257 0.000 1.016 122 L CA -0.752 53.894 54.840 -0.324 0.000 0.821 122 L CB 2.076 43.903 42.059 -0.387 0.000 1.346 122 L HN 0.700 nan 8.230 nan 0.000 0.429 123 C N 1.872 120.959 119.300 -0.355 0.000 2.599 123 C HA 0.800 5.260 4.460 0.000 0.000 0.354 123 C C -1.073 173.868 174.990 -0.082 0.000 1.092 123 C CA -0.515 58.424 59.018 -0.133 0.000 1.280 123 C CB 0.455 28.179 27.740 -0.027 0.000 1.829 123 C HN 0.494 nan 8.230 nan 0.000 0.454 124 V N 5.321 125.298 119.914 0.105 0.000 2.435 124 V HA 0.868 4.988 4.120 0.000 0.000 0.290 124 V C 0.520 176.823 176.094 0.348 0.000 1.030 124 V CA -0.032 62.408 62.300 0.234 0.000 0.881 124 V CB 1.450 33.436 31.823 0.271 0.000 0.983 124 V HN 1.193 nan 8.190 nan 0.000 0.445 125 A N 3.774 126.818 122.820 0.373 0.000 2.359 125 A HA 0.763 5.084 4.320 0.000 0.000 0.303 125 A C -0.666 177.105 177.584 0.312 0.000 1.066 125 A CA -0.572 51.670 52.037 0.343 0.000 0.730 125 A CB 1.375 20.605 19.000 0.382 0.000 1.211 125 A HN 0.841 nan 8.150 nan 0.000 0.439 126 E N 1.388 121.744 120.200 0.260 0.000 2.207 126 E HA 0.636 4.986 4.350 0.000 0.000 0.270 126 E C -1.804 174.904 176.600 0.179 0.000 0.927 126 E CA -0.622 55.918 56.400 0.234 0.000 0.799 126 E CB 2.127 31.978 29.700 0.251 0.000 1.172 126 E HN 0.604 nan 8.360 nan 0.000 0.404 127 V N 3.515 123.538 119.914 0.182 0.000 2.569 127 V HA 0.612 4.732 4.120 0.000 0.000 0.301 127 V C -0.373 175.827 176.094 0.177 0.000 1.044 127 V CA -0.161 62.225 62.300 0.143 0.000 0.874 127 V CB 1.132 33.025 31.823 0.118 0.000 1.002 127 V HN 0.983 nan 8.190 nan 0.000 0.424 128 A N 5.705 128.617 122.820 0.154 0.000 2.655 128 A HA -0.009 4.311 4.320 0.000 0.000 0.226 128 A C 0.454 178.211 177.584 0.288 0.000 1.081 128 A CA 0.772 52.919 52.037 0.184 0.000 0.802 128 A CB -0.457 18.598 19.000 0.091 0.000 0.973 128 A HN 1.024 nan 8.150 nan 0.000 0.501 129 H N -0.042 119.086 119.070 0.096 0.000 2.801 129 H HA 0.026 4.582 4.556 0.000 0.000 0.377 129 H C 1.025 176.446 175.328 0.156 0.000 1.304 129 H CA 0.195 56.317 56.048 0.124 0.000 1.451 129 H CB 0.186 30.013 29.762 0.108 0.000 1.474 129 H HN 0.798 nan 8.280 nan 0.000 0.620 130 Y N 1.806 122.195 120.300 0.148 0.000 1.911 130 Y HA -0.315 4.235 4.550 0.000 0.000 0.244 130 Y C 2.299 178.243 175.900 0.074 0.000 1.139 130 Y CA 2.047 60.197 58.100 0.085 0.000 1.070 130 Y CB -1.013 37.482 38.460 0.058 0.000 0.919 130 Y HN 0.756 nan 8.280 nan 0.000 0.497 131 G N 0.133 108.826 108.800 -0.179 0.000 2.511 131 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 131 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 131 G C 0.548 175.378 174.900 -0.117 0.000 1.218 131 G CA 0.561 45.489 45.100 -0.286 0.000 0.788 131 G HN 0.567 nan 8.290 nan 0.000 0.560 132 E N 1.350 121.533 120.200 -0.028 0.000 2.641 132 E HA 0.023 4.373 4.350 0.000 0.000 0.272 132 E C -0.482 176.113 176.600 -0.007 0.000 0.990 132 E CA 0.825 57.215 56.400 -0.015 0.000 0.971 132 E CB 0.186 29.879 29.700 -0.012 0.000 0.967 132 E HN 0.293 nan 8.360 nan 0.000 0.464 133 T N 2.130 116.675 114.554 -0.015 0.000 2.809 133 T HA 0.621 4.971 4.350 0.000 0.000 0.284 133 T C -0.634 174.063 174.700 -0.004 0.000 0.992 133 T CA -1.038 61.057 62.100 -0.007 0.000 0.957 133 T CB 1.691 70.549 68.868 -0.017 0.000 0.942 133 T HN 0.418 nan 8.240 nan 0.000 0.439 134 K N 1.164 121.569 120.400 0.007 0.000 2.551 134 K HA 0.460 4.780 4.320 0.000 0.000 0.269 134 K C -0.907 175.701 176.600 0.014 0.000 0.949 134 K CA -0.843 55.449 56.287 0.007 0.000 0.849 134 K CB 1.750 34.254 32.500 0.006 0.000 1.411 134 K HN 0.384 nan 8.250 nan 0.000 0.432 135 R N 3.561 124.068 120.500 0.012 0.000 2.446 135 R HA 0.152 4.492 4.340 0.000 0.000 0.325 135 R C -2.058 174.252 176.300 0.016 0.000 0.997 135 R CA -1.273 54.836 56.100 0.015 0.000 1.010 135 R CB -0.075 30.232 30.300 0.011 0.000 0.946 135 R HN 0.538 nan 8.270 nan 0.000 0.422 136 P HA -0.007 nan 4.420 nan 0.000 0.264 136 P C -0.587 176.712 177.300 -0.002 0.000 1.183 136 P CA 0.292 63.408 63.100 0.026 0.000 0.763 136 P CB 0.656 32.367 31.700 0.018 0.000 0.807 137 E N 2.284 122.480 120.200 -0.008 0.000 2.183 137 E HA 0.509 4.859 4.350 0.000 0.000 0.271 137 E C -0.959 175.545 176.600 -0.160 0.000 0.919 137 E CA -0.736 55.592 56.400 -0.121 0.000 0.781 137 E CB 0.889 30.516 29.700 -0.123 0.000 1.140 137 E HN 0.377 nan 8.360 nan 0.000 0.402 138 L N 4.123 125.155 121.223 -0.318 0.000 2.365 138 L HA 0.511 4.851 4.340 0.000 0.000 0.273 138 L C -1.259 175.351 176.870 -0.433 0.000 1.000 138 L CA -0.988 53.713 54.840 -0.231 0.000 0.819 138 L CB 1.182 43.156 42.059 -0.141 0.000 1.284 138 L HN 0.613 nan 8.230 nan 0.000 0.418 139 Y N 1.259 121.562 120.300 0.004 0.000 2.425 139 Y HA 0.515 5.065 4.550 0.000 0.000 0.344 139 Y C -0.168 175.712 175.900 -0.034 0.000 0.969 139 Y CA -0.702 57.390 58.100 -0.013 0.000 1.052 139 Y CB 2.191 40.662 38.460 0.018 0.000 1.215 139 Y HN 0.432 nan 8.280 nan 0.000 0.451 140 R N 3.316 123.873 120.500 0.095 0.000 2.310 140 R HA 0.650 4.990 4.340 0.000 0.000 0.324 140 R C -1.856 174.445 176.300 0.002 0.000 0.955 140 R CA -0.691 55.415 56.100 0.011 0.000 0.830 140 R CB 0.507 30.783 30.300 -0.039 0.000 1.154 140 R HN 0.651 nan 8.270 nan 0.000 0.458 141 I N 3.773 124.327 120.570 -0.026 0.000 2.362 141 I HA 0.226 4.396 4.170 0.000 0.000 0.289 141 I C 0.716 176.791 176.117 -0.069 0.000 0.994 141 I CA -0.348 60.928 61.300 -0.041 0.000 1.158 141 I CB 1.828 39.818 38.000 -0.017 0.000 1.315 141 I HN 0.588 nan 8.210 nan 0.000 0.451 142 T N 1.720 116.204 114.554 -0.116 0.000 2.881 142 T HA 0.282 4.632 4.350 0.000 0.000 0.278 142 T C 1.270 175.864 174.700 -0.177 0.000 0.982 142 T CA -0.314 61.688 62.100 -0.164 0.000 0.989 142 T CB 0.562 69.234 68.868 -0.327 0.000 1.058 142 T HN 0.597 nan 8.240 nan 0.000 0.529 143 Y N 0.482 120.747 120.300 -0.058 0.000 2.256 143 Y HA -0.068 4.482 4.550 0.000 0.000 0.288 143 Y C 1.866 177.668 175.900 -0.163 0.000 1.155 143 Y CA 1.505 59.592 58.100 -0.022 0.000 1.203 143 Y CB -0.878 37.612 38.460 0.051 0.000 0.980 143 Y HN 0.695 nan 8.280 nan 0.000 0.530 144 D N -0.528 119.303 120.400 -0.950 0.000 2.340 144 D HA 0.123 4.763 4.640 0.000 0.000 0.220 144 D C 1.744 177.710 176.300 -0.557 0.000 1.039 144 D CA 0.829 54.135 54.000 -1.157 0.000 0.866 144 D CB 0.128 40.035 40.800 -1.488 0.000 0.913 144 D HN 0.603 nan 8.370 nan 0.000 0.523 145 G N 0.146 108.738 108.800 -0.345 0.000 2.195 145 G HA2 -0.254 3.706 3.960 0.000 0.000 0.224 145 G HA3 -0.254 3.706 3.960 0.000 0.000 0.224 145 G C 0.360 175.156 174.900 -0.172 0.000 0.990 145 G CA 0.153 45.143 45.100 -0.183 0.000 0.639 145 G HN 0.396 nan 8.290 nan 0.000 0.514 146 S N 0.662 116.217 115.700 -0.241 0.000 2.563 146 S HA 0.519 4.989 4.470 0.000 0.000 0.284 146 S C 0.108 174.632 174.600 -0.126 0.000 1.331 146 S CA 0.445 58.537 58.200 -0.180 0.000 1.047 146 S CB 1.298 64.368 63.200 -0.216 0.000 0.859 146 S HN 0.678 nan 8.310 nan 0.000 0.514 147 I N 1.791 122.314 120.570 -0.079 0.000 2.569 147 I HA 0.662 4.832 4.170 0.000 0.000 0.290 147 I C -0.908 175.204 176.117 -0.008 0.000 1.088 147 I CA -0.521 60.760 61.300 -0.030 0.000 1.047 147 I CB 1.284 39.275 38.000 -0.014 0.000 1.237 147 I HN 0.719 nan 8.210 nan 0.000 0.421 148 A N 6.157 128.983 122.820 0.010 0.000 2.498 148 A HA 0.718 5.038 4.320 0.000 0.000 0.298 148 A C -1.553 176.037 177.584 0.009 0.000 1.075 148 A CA -0.637 51.398 52.037 -0.004 0.000 0.714 148 A CB 1.576 20.542 19.000 -0.055 0.000 1.299 148 A HN 0.667 nan 8.150 nan 0.000 0.407 149 D N 1.581 121.950 120.400 -0.052 0.000 2.425 149 D HA 0.469 5.109 4.640 0.000 0.000 0.240 149 D C -0.708 175.441 176.300 -0.252 0.000 1.080 149 D CA -0.292 53.585 54.000 -0.205 0.000 0.836 149 D CB 1.424 41.988 40.800 -0.393 0.000 1.125 149 D HN 0.274 nan 8.370 nan 0.000 0.525 150 E N 2.467 122.501 120.200 -0.278 0.000 2.313 150 E HA 0.228 4.578 4.350 0.000 0.000 0.276 150 E C -1.468 174.935 176.600 -0.328 0.000 1.031 150 E CA -1.713 54.492 56.400 -0.326 0.000 0.857 150 E CB 1.560 31.027 29.700 -0.388 0.000 1.040 150 E HN 0.305 nan 8.360 nan 0.000 0.408 151 P HA 0.018 nan 4.420 nan 0.000 0.245 151 P C 0.044 177.210 177.300 -0.223 0.000 1.203 151 P CA 1.131 64.029 63.100 -0.337 0.000 0.792 151 P CB 0.446 31.876 31.700 -0.449 0.000 0.997 152 H N -1.559 117.354 119.070 -0.262 0.000 2.258 152 H HA 0.294 4.850 4.556 0.000 0.000 0.250 152 H C 0.172 175.371 175.328 -0.215 0.000 0.908 152 H CA -0.110 55.752 56.048 -0.311 0.000 1.096 152 H CB 0.570 29.996 29.762 -0.561 0.000 1.422 152 H HN 0.044 nan 8.280 nan 0.000 0.469 153 F N -0.612 119.207 119.950 -0.217 0.000 2.703 153 F HA 0.605 5.132 4.527 0.000 0.000 0.308 153 F C -2.127 173.603 175.800 -0.117 0.000 1.126 153 F CA -1.343 56.558 58.000 -0.166 0.000 0.959 153 F CB 1.135 40.015 39.000 -0.200 0.000 1.297 153 F HN -0.308 nan 8.300 nan 0.000 0.441 154 V N 2.551 122.494 119.914 0.049 0.000 2.709 154 V HA 0.776 4.896 4.120 0.000 0.000 0.308 154 V C -0.883 175.266 176.094 0.091 0.000 1.062 154 V CA -0.845 61.445 62.300 -0.016 0.000 0.901 154 V CB 1.753 33.549 31.823 -0.044 0.000 1.003 154 V HN 0.837 nan 8.190 nan 0.000 0.425 155 V N 5.650 125.609 119.914 0.076 0.000 2.680 155 V HA 0.774 4.894 4.120 0.000 0.000 0.309 155 V C -0.261 175.854 176.094 0.034 0.000 1.052 155 V CA -0.481 61.868 62.300 0.082 0.000 0.908 155 V CB 1.786 33.682 31.823 0.121 0.000 1.001 155 V HN 0.989 nan 8.190 nan 0.000 0.431 156 M N 1.992 121.607 119.600 0.024 0.000 2.562 156 M HA 0.815 5.295 4.480 0.000 0.000 0.281 156 M C -0.300 176.005 176.300 0.009 0.000 1.195 156 M CA -0.278 55.028 55.300 0.009 0.000 0.888 156 M CB 2.171 34.760 32.600 -0.019 0.000 1.731 156 M HN 1.381 nan 8.290 nan 0.000 0.493 157 G N 0.582 109.393 108.800 0.019 0.000 2.879 157 G HA2 0.437 4.397 3.960 0.000 0.000 0.686 157 G HA3 0.437 4.397 3.960 0.000 0.000 0.686 157 G C 0.168 175.086 174.900 0.031 0.000 1.115 157 G CA 0.052 45.167 45.100 0.025 0.000 0.770 157 G HN 2.725 nan 8.290 nan 0.000 0.601 158 G N 0.650 109.471 108.800 0.034 0.000 2.569 158 G HA2 0.200 4.160 3.960 0.000 0.000 0.259 158 G HA3 0.200 4.160 3.960 0.000 0.000 0.259 158 G C 0.333 175.251 174.900 0.030 0.000 1.263 158 G CA 0.692 45.811 45.100 0.031 0.000 0.928 158 G HN 2.169 nan 8.290 nan 0.000 0.572 159 T N 1.038 115.608 114.554 0.028 0.000 2.728 159 T HA 0.507 4.857 4.350 0.000 0.000 0.296 159 T C 1.746 176.464 174.700 0.031 0.000 0.940 159 T CA 0.748 62.864 62.100 0.028 0.000 1.013 159 T CB 1.175 70.057 68.868 0.024 0.000 0.912 159 T HN 1.185 nan 8.240 nan 0.000 0.484 160 T N 1.087 115.662 114.554 0.035 0.000 2.939 160 T HA -0.024 4.326 4.350 0.000 0.000 0.254 160 T C 1.628 176.355 174.700 0.045 0.000 1.041 160 T CA 0.274 62.400 62.100 0.042 0.000 1.142 160 T CB -0.230 68.666 68.868 0.045 0.000 0.874 160 T HN 0.413 nan 8.240 nan 0.000 0.452 161 E N 2.787 123.010 120.200 0.039 0.000 2.149 161 E HA -0.146 4.204 4.350 0.000 0.000 0.215 161 E C -0.257 176.365 176.600 0.036 0.000 1.055 161 E CA 2.394 58.817 56.400 0.038 0.000 0.870 161 E CB -1.645 28.073 29.700 0.030 0.000 0.764 161 E HN 0.523 nan 8.360 nan 0.000 0.463 162 P HA -0.064 nan 4.420 nan 0.000 0.217 162 P C 1.510 178.820 177.300 0.017 0.000 1.154 162 P CA 1.256 64.368 63.100 0.020 0.000 0.841 162 P CB -0.006 31.703 31.700 0.016 0.000 0.788 163 I N 0.221 120.805 120.570 0.022 0.000 2.226 163 I HA -0.205 3.965 4.170 0.000 0.000 0.245 163 I C 2.679 178.809 176.117 0.022 0.000 1.100 163 I CA 1.535 62.845 61.300 0.017 0.000 1.374 163 I CB -1.011 37.005 38.000 0.027 0.000 1.057 163 I HN -0.097 nan 8.210 nan 0.000 0.413 164 A N 0.792 123.652 122.820 0.066 0.000 1.877 164 A HA -0.266 4.054 4.320 0.000 0.000 0.216 164 A C 2.188 179.830 177.584 0.098 0.000 1.186 164 A CA 2.160 54.281 52.037 0.140 0.000 0.620 164 A CB -1.103 17.992 19.000 0.159 0.000 0.822 164 A HN 0.551 nan 8.150 nan 0.000 0.443 165 N N 0.009 118.744 118.700 0.059 0.000 2.069 165 N HA -0.161 4.579 4.740 0.000 0.000 0.191 165 N C 1.972 177.481 175.510 -0.003 0.000 1.031 165 N CA 1.256 54.329 53.050 0.039 0.000 0.852 165 N CB -0.233 38.273 38.487 0.030 0.000 1.018 165 N HN 0.385 nan 8.380 nan 0.000 0.423 166 A N 1.354 124.161 122.820 -0.023 0.000 1.917 166 A HA -0.148 4.172 4.320 0.000 0.000 0.219 166 A C 2.230 179.752 177.584 -0.103 0.000 1.182 166 A CA 1.140 53.148 52.037 -0.049 0.000 0.633 166 A CB -0.730 18.244 19.000 -0.043 0.000 0.819 166 A HN 0.365 nan 8.150 nan 0.000 0.448 167 L N -0.978 120.129 121.223 -0.193 0.000 2.109 167 L HA -0.129 4.211 4.340 0.000 0.000 0.207 167 L C 2.415 179.048 176.870 -0.396 0.000 1.086 167 L CA 1.202 55.779 54.840 -0.438 0.000 0.760 167 L CB -0.362 41.147 42.059 -0.918 0.000 0.910 167 L HN 0.329 nan 8.230 nan 0.000 0.437 168 K N 0.088 120.399 120.400 -0.149 0.000 2.293 168 K HA -0.238 4.082 4.320 0.000 0.000 0.204 168 K C 1.576 178.202 176.600 0.045 0.000 1.045 168 K CA 1.600 57.930 56.287 0.071 0.000 0.933 168 K CB -0.010 32.568 32.500 0.130 0.000 0.736 168 K HN 0.507 nan 8.250 nan 0.000 0.463 169 E N -0.692 119.503 120.200 -0.010 0.000 2.279 169 E HA -0.040 4.310 4.350 0.000 0.000 0.199 169 E C 1.819 178.408 176.600 -0.019 0.000 0.893 169 E CA 0.580 56.980 56.400 0.001 0.000 0.978 169 E CB 0.188 29.885 29.700 -0.005 0.000 0.964 169 E HN 0.174 nan 8.360 nan 0.000 0.486 170 S N 0.548 116.215 115.700 -0.054 0.000 2.507 170 S HA -0.147 4.323 4.470 0.000 0.000 0.235 170 S C 0.652 175.211 174.600 -0.068 0.000 0.988 170 S CA 0.025 58.186 58.200 -0.065 0.000 0.944 170 S CB -0.496 62.658 63.200 -0.076 0.000 0.762 170 S HN 0.281 nan 8.310 nan 0.000 0.526 171 Y N 3.381 123.558 120.300 -0.205 0.000 2.754 171 Y HA 0.384 4.934 4.550 0.000 0.000 0.349 171 Y C 0.384 176.203 175.900 -0.136 0.000 1.179 171 Y CA -1.000 56.975 58.100 -0.207 0.000 1.538 171 Y CB -0.519 37.789 38.460 -0.254 0.000 1.200 171 Y HN 0.308 nan 8.280 nan 0.000 0.522 172 A N 7.003 129.482 122.820 -0.568 0.000 2.343 172 A HA 0.167 4.487 4.320 0.000 0.000 0.305 172 A C 1.486 178.556 177.584 -0.856 0.000 1.308 172 A CA -0.408 51.315 52.037 -0.524 0.000 0.949 172 A CB -0.027 18.804 19.000 -0.282 0.000 1.148 172 A HN 0.920 nan 8.150 nan 0.000 0.545 173 E N 2.345 122.069 120.200 -0.793 0.000 2.086 173 E HA -0.248 4.102 4.350 0.000 0.000 0.205 173 E C 0.301 176.694 176.600 -0.345 0.000 1.027 173 E CA 1.820 57.834 56.400 -0.643 0.000 0.830 173 E CB 0.139 29.692 29.700 -0.244 0.000 0.751 173 E HN 0.774 nan 8.360 nan 0.000 0.456 174 N N -0.347 118.220 118.700 -0.222 0.000 2.761 174 N HA 0.238 4.978 4.740 0.000 0.000 0.317 174 N C -1.053 174.414 175.510 -0.072 0.000 1.546 174 N CA 0.244 53.230 53.050 -0.105 0.000 1.015 174 N CB 0.618 39.068 38.487 -0.063 0.000 1.343 174 N HN 0.183 nan 8.380 nan 0.000 0.504 175 A N -0.086 122.681 122.820 -0.089 0.000 2.429 175 A HA 0.343 4.663 4.320 0.000 0.000 0.242 175 A C 0.693 178.326 177.584 0.083 0.000 1.088 175 A CA -0.198 51.816 52.037 -0.038 0.000 0.784 175 A CB 0.144 19.099 19.000 -0.075 0.000 1.038 175 A HN 0.425 nan 8.150 nan 0.000 0.501 176 S N -0.268 115.458 115.700 0.043 0.000 2.632 176 S HA 0.307 4.777 4.470 0.000 0.000 0.271 176 S C 1.197 175.786 174.600 -0.020 0.000 1.260 176 S CA -0.276 57.970 58.200 0.076 0.000 1.010 176 S CB 0.540 63.753 63.200 0.020 0.000 0.965 176 S HN 1.071 nan 8.310 nan 0.000 0.534 177 L N 3.945 125.119 121.223 -0.082 0.000 1.978 177 L HA -0.083 4.257 4.340 0.000 0.000 0.218 177 L C 2.773 179.480 176.870 -0.271 0.000 1.075 177 L CA 2.974 57.553 54.840 -0.436 0.000 0.767 177 L CB -1.611 40.298 42.059 -0.250 0.000 0.890 177 L HN 0.994 nan 8.230 nan 0.000 0.434 178 T N -1.847 112.625 114.554 -0.137 0.000 2.759 178 T HA -0.200 4.150 4.350 0.000 0.000 0.269 178 T C 1.510 176.155 174.700 -0.092 0.000 1.042 178 T CA 1.941 63.983 62.100 -0.097 0.000 1.140 178 T CB -0.411 68.422 68.868 -0.058 0.000 0.864 178 T HN 0.536 nan 8.240 nan 0.000 0.455 179 D N 0.724 121.073 120.400 -0.084 0.000 2.097 179 D HA 0.108 4.748 4.640 0.000 0.000 0.197 179 D C 2.425 178.670 176.300 -0.091 0.000 0.984 179 D CA 1.307 55.262 54.000 -0.075 0.000 0.826 179 D CB -0.399 40.365 40.800 -0.060 0.000 0.973 179 D HN 0.515 nan 8.370 nan 0.000 0.460 180 A N 0.314 123.063 122.820 -0.118 0.000 1.898 180 A HA -0.089 4.231 4.320 0.000 0.000 0.216 180 A C 2.020 179.537 177.584 -0.111 0.000 1.181 180 A CA 0.843 52.812 52.037 -0.113 0.000 0.620 180 A CB -0.740 18.180 19.000 -0.134 0.000 0.819 180 A HN 0.243 nan 8.150 nan 0.000 0.442 181 L N 0.025 121.163 121.223 -0.141 0.000 1.989 181 L HA -0.176 4.164 4.340 0.000 0.000 0.211 181 L C 2.381 179.211 176.870 -0.068 0.000 1.071 181 L CA 2.685 57.464 54.840 -0.101 0.000 0.749 181 L CB -0.826 41.169 42.059 -0.107 0.000 0.890 181 L HN 0.435 nan 8.230 nan 0.000 0.431 182 R N -0.181 120.278 120.500 -0.067 0.000 2.115 182 R HA -0.225 4.115 4.340 0.000 0.000 0.239 182 R C 2.178 178.448 176.300 -0.051 0.000 1.133 182 R CA 2.522 58.590 56.100 -0.053 0.000 0.935 182 R CB -0.704 29.564 30.300 -0.053 0.000 0.853 182 R HN 0.454 nan 8.270 nan 0.000 0.433 183 I N 0.651 121.186 120.570 -0.060 0.000 2.151 183 I HA -0.281 3.889 4.170 0.000 0.000 0.243 183 I C 2.381 178.465 176.117 -0.056 0.000 1.080 183 I CA 1.830 63.093 61.300 -0.061 0.000 1.339 183 I CB -1.763 36.194 38.000 -0.071 0.000 1.039 183 I HN 0.412 nan 8.210 nan 0.000 0.409 184 A N 0.839 123.630 122.820 -0.049 0.000 1.835 184 A HA -0.162 4.158 4.320 0.000 0.000 0.215 184 A C 2.521 180.090 177.584 -0.026 0.000 1.199 184 A CA 2.378 54.394 52.037 -0.035 0.000 0.615 184 A CB -1.163 17.822 19.000 -0.025 0.000 0.838 184 A HN 0.233 nan 8.150 nan 0.000 0.444 185 V N 0.111 120.011 119.914 -0.023 0.000 2.324 185 V HA -0.299 3.821 4.120 0.000 0.000 0.250 185 V C 3.032 179.117 176.094 -0.016 0.000 1.060 185 V CA 2.216 64.507 62.300 -0.014 0.000 1.042 185 V CB -1.529 30.285 31.823 -0.015 0.000 0.650 185 V HN 0.646 nan 8.190 nan 0.000 0.450 186 A N 0.127 122.933 122.820 -0.024 0.000 1.877 186 A HA -0.090 4.230 4.320 0.000 0.000 0.216 186 A C 2.435 180.003 177.584 -0.025 0.000 1.186 186 A CA 2.095 54.118 52.037 -0.024 0.000 0.620 186 A CB -0.895 18.088 19.000 -0.029 0.000 0.822 186 A HN 0.612 nan 8.150 nan 0.000 0.443 187 A N -0.749 122.049 122.820 -0.036 0.000 2.019 187 A HA -0.033 4.287 4.320 0.000 0.000 0.219 187 A C 2.183 179.753 177.584 -0.022 0.000 1.164 187 A CA 1.489 53.501 52.037 -0.041 0.000 0.644 187 A CB -0.489 18.467 19.000 -0.073 0.000 0.805 187 A HN 0.541 nan 8.150 nan 0.000 0.449 188 L N -1.128 120.087 121.223 -0.012 0.000 2.068 188 L HA -0.073 4.267 4.340 0.000 0.000 0.204 188 L C 2.676 179.548 176.870 0.003 0.000 1.076 188 L CA 0.885 55.726 54.840 0.002 0.000 0.753 188 L CB -0.260 41.804 42.059 0.008 0.000 0.910 188 L HN 0.320 nan 8.230 nan 0.000 0.439 189 R N -0.244 120.256 120.500 -0.001 0.000 2.211 189 R HA -0.191 4.149 4.340 0.000 0.000 0.240 189 R C 2.161 178.461 176.300 0.001 0.000 1.144 189 R CA 1.046 57.146 56.100 0.000 0.000 0.992 189 R CB -0.476 29.822 30.300 -0.003 0.000 0.869 189 R HN 0.446 nan 8.270 nan 0.000 0.462 190 A N 0.805 123.624 122.820 -0.002 0.000 2.024 190 A HA -0.068 4.252 4.320 0.000 0.000 0.220 190 A C 1.452 179.040 177.584 0.005 0.000 1.164 190 A CA 1.514 53.550 52.037 -0.001 0.000 0.643 190 A CB -0.211 18.785 19.000 -0.006 0.000 0.806 190 A HN 0.368 nan 8.150 nan 0.000 0.451 191 G N -0.681 108.124 108.800 0.009 0.000 3.428 191 G HA2 0.495 4.455 3.960 0.000 0.000 0.344 191 G HA3 0.495 4.455 3.960 0.000 0.000 0.344 191 G C -0.434 174.474 174.900 0.013 0.000 1.256 191 G CA 0.622 45.730 45.100 0.013 0.000 1.209 191 G HN 0.459 nan 8.290 nan 0.000 0.470 204 G N 0.995 109.799 108.800 0.006 0.000 2.314 204 G HA2 -0.095 3.865 3.960 0.000 0.000 0.292 204 G HA3 -0.095 3.865 3.960 0.000 0.000 0.292 204 G C -0.082 174.820 174.900 0.003 0.000 1.059 204 G CA 0.273 45.375 45.100 0.005 0.000 0.982 204 G HN 0.684 nan 8.290 nan 0.000 0.505 205 V N -0.269 119.648 119.914 0.005 0.000 3.295 205 V HA 0.664 4.784 4.120 0.000 0.000 0.308 205 V C 1.837 177.934 176.094 0.005 0.000 1.068 205 V CA 0.138 62.440 62.300 0.003 0.000 1.062 205 V CB 1.413 33.238 31.823 0.003 0.000 1.162 205 V HN 1.060 nan 8.190 nan 0.000 0.456 206 A N 0.792 123.613 122.820 0.003 0.000 2.253 206 A HA 0.031 4.351 4.320 0.000 0.000 0.203 206 A C 1.323 178.912 177.584 0.008 0.000 1.272 206 A CA 1.079 53.118 52.037 0.004 0.000 0.847 206 A CB -0.528 18.472 19.000 0.000 0.000 0.772 206 A HN 0.630 nan 8.150 nan 0.000 0.494 207 S N 0.119 115.825 115.700 0.010 0.000 2.514 207 S HA 0.549 5.019 4.470 0.000 0.000 0.179 207 S C -0.481 174.131 174.600 0.020 0.000 1.409 207 S CA -0.541 57.667 58.200 0.013 0.000 1.138 207 S CB -1.191 62.015 63.200 0.010 0.000 1.217 207 S HN 0.621 nan 8.310 nan 0.000 0.493 208 L N -0.542 120.697 121.223 0.026 0.000 2.963 208 L HA 0.699 5.039 4.340 0.000 0.000 0.273 208 L C -0.818 176.080 176.870 0.046 0.000 1.078 208 L CA -0.960 53.901 54.840 0.037 0.000 0.970 208 L CB 0.863 42.943 42.059 0.034 0.000 1.564 208 L HN 0.158 nan 8.230 nan 0.000 0.381 209 E N 0.114 120.351 120.200 0.063 0.000 2.151 209 E HA 0.760 5.110 4.350 0.000 0.000 0.275 209 E C -1.783 174.871 176.600 0.090 0.000 0.936 209 E CA -0.697 55.751 56.400 0.079 0.000 0.777 209 E CB 1.831 31.593 29.700 0.104 0.000 1.108 209 E HN 0.550 nan 8.360 nan 0.000 0.401 210 V N 2.749 122.712 119.914 0.080 0.000 2.733 210 V HA 0.817 4.937 4.120 0.000 0.000 0.306 210 V C -0.744 175.394 176.094 0.075 0.000 1.084 210 V CA -0.519 61.833 62.300 0.086 0.000 0.905 210 V CB 1.514 33.362 31.823 0.042 0.000 1.010 210 V HN 0.821 nan 8.190 nan 0.000 0.424 211 A N 3.742 126.646 122.820 0.140 0.000 2.609 211 A HA 1.010 5.330 4.320 0.000 0.000 0.291 211 A C -1.115 176.614 177.584 0.241 0.000 1.096 211 A CA -0.364 51.716 52.037 0.071 0.000 0.684 211 A CB 2.256 21.244 19.000 -0.020 0.000 1.282 211 A HN 1.771 nan 8.150 nan 0.000 0.412 212 V N -1.845 118.165 119.914 0.159 0.000 3.078 212 V HA 0.817 4.937 4.120 0.000 0.000 0.311 212 V C -1.274 175.065 176.094 0.408 0.000 1.138 212 V CA -0.916 61.574 62.300 0.317 0.000 1.007 212 V CB 1.708 33.666 31.823 0.226 0.000 1.045 212 V HN 0.722 nan 8.190 nan 0.000 0.432 213 L N 2.583 124.075 121.223 0.449 0.000 2.352 213 L HA 0.458 4.798 4.340 0.000 0.000 0.272 213 L C 0.074 177.094 176.870 0.249 0.000 1.109 213 L CA 0.317 55.392 54.840 0.392 0.000 0.952 213 L CB -0.095 42.196 42.059 0.388 0.000 1.314 213 L HN 0.854 nan 8.230 nan 0.000 0.427 214 D N 2.219 122.746 120.400 0.212 0.000 2.398 214 D HA 0.161 4.801 4.640 0.000 0.000 0.250 214 D C 1.381 177.751 176.300 0.117 0.000 1.287 214 D CA 0.358 54.450 54.000 0.153 0.000 0.992 214 D CB 1.022 41.898 40.800 0.127 0.000 1.071 214 D HN 0.551 nan 8.370 nan 0.000 0.514 215 A N 4.197 127.068 122.820 0.085 0.000 1.997 215 A HA -0.317 4.003 4.320 0.000 0.000 0.221 215 A C 2.060 179.732 177.584 0.148 0.000 1.172 215 A CA 1.775 53.871 52.037 0.098 0.000 0.645 215 A CB -0.588 18.437 19.000 0.041 0.000 0.813 215 A HN 0.630 nan 8.150 nan 0.000 0.454 216 N N -0.435 118.341 118.700 0.127 0.000 2.223 216 N HA -0.100 4.640 4.740 0.000 0.000 0.185 216 N C 0.732 176.331 175.510 0.149 0.000 1.016 216 N CA 0.387 53.545 53.050 0.179 0.000 0.863 216 N CB -0.193 38.368 38.487 0.124 0.000 0.983 216 N HN 0.318 nan 8.380 nan 0.000 0.429 217 R N 0.914 121.443 120.500 0.050 0.000 2.585 217 R HA -0.011 4.329 4.340 0.000 0.000 0.275 217 R C -1.597 174.548 176.300 -0.259 0.000 1.018 217 R CA -0.910 55.144 56.100 -0.077 0.000 1.072 217 R CB -0.010 30.280 30.300 -0.017 0.000 0.953 217 R HN 0.253 nan 8.270 nan 0.000 0.419 218 P HA -0.160 nan 4.420 nan 0.000 0.208 218 P C 1.035 178.163 177.300 -0.287 0.000 1.189 218 P CA 1.348 64.009 63.100 -0.731 0.000 0.931 218 P CB 0.177 31.582 31.700 -0.492 0.000 0.783 219 R N -1.393 119.005 120.500 -0.171 0.000 1.921 219 R HA 0.198 4.538 4.340 0.000 0.000 0.190 219 R C 0.750 177.002 176.300 -0.080 0.000 1.595 219 R CA -0.072 55.965 56.100 -0.104 0.000 1.236 219 R CB 0.066 30.309 30.300 -0.095 0.000 1.010 219 R HN -0.139 nan 8.270 nan 0.000 0.482 220 R N 1.480 121.941 120.500 -0.064 0.000 2.357 220 R HA 0.091 4.431 4.340 0.000 0.000 0.330 220 R C -0.285 176.045 176.300 0.049 0.000 1.102 220 R CA 0.160 56.249 56.100 -0.018 0.000 0.974 220 R CB 0.986 31.281 30.300 -0.008 0.000 1.002 220 R HN 0.409 nan 8.270 nan 0.000 0.463 221 A N 4.283 127.155 122.820 0.087 0.000 2.346 221 A HA 0.032 4.352 4.320 0.000 0.000 0.242 221 A C -0.267 177.482 177.584 0.275 0.000 1.323 221 A CA 0.041 52.164 52.037 0.144 0.000 0.940 221 A CB -0.192 18.892 19.000 0.139 0.000 0.943 221 A HN 0.524 nan 8.150 nan 0.000 0.501 222 F N 0.043 120.030 119.950 0.063 0.000 2.508 222 F HA 0.712 5.239 4.527 0.000 0.000 0.325 222 F C 0.038 175.881 175.800 0.072 0.000 1.090 222 F CA -1.409 56.646 58.000 0.091 0.000 0.945 222 F CB 1.356 40.403 39.000 0.078 0.000 1.156 222 F HN 0.161 nan 8.300 nan 0.000 0.463 223 R N 5.373 125.552 120.500 -0.535 0.000 2.522 223 R HA 0.359 4.699 4.340 0.000 0.000 0.273 223 R C -1.453 174.502 176.300 -0.576 0.000 1.133 223 R CA -0.705 55.134 56.100 -0.435 0.000 0.969 223 R CB 1.495 31.705 30.300 -0.149 0.000 1.235 223 R HN 0.837 nan 8.270 nan 0.000 0.433 224 R N 3.523 123.732 120.500 -0.485 0.000 2.410 224 R HA 0.309 4.649 4.340 0.000 0.000 0.288 224 R C -0.099 176.115 176.300 -0.143 0.000 1.051 224 R CA -0.719 55.200 56.100 -0.303 0.000 1.021 224 R CB 0.745 30.932 30.300 -0.189 0.000 1.032 224 R HN 0.295 nan 8.270 nan 0.000 0.481 225 I N 2.006 122.527 120.570 -0.082 0.000 2.322 225 I HA -0.010 4.160 4.170 0.000 0.000 0.292 225 I C 1.196 177.297 176.117 -0.027 0.000 1.060 225 I CA 0.550 61.822 61.300 -0.046 0.000 1.309 225 I CB 1.192 39.174 38.000 -0.030 0.000 1.415 225 I HN 0.603 nan 8.210 nan 0.000 0.492 226 T N 3.900 118.438 114.554 -0.027 0.000 2.619 226 T HA 0.147 4.497 4.350 0.000 0.000 0.330 226 T C 1.498 176.193 174.700 -0.009 0.000 1.037 226 T CA 0.483 62.574 62.100 -0.015 0.000 1.005 226 T CB 0.534 69.393 68.868 -0.015 0.000 1.084 226 T HN 0.754 nan 8.240 nan 0.000 0.521 227 G N 0.116 108.913 108.800 -0.005 0.000 2.395 227 G HA2 -0.114 3.846 3.960 0.000 0.000 0.214 227 G HA3 -0.114 3.846 3.960 0.000 0.000 0.214 227 G C 1.956 176.853 174.900 -0.005 0.000 1.177 227 G CA 1.010 46.109 45.100 -0.002 0.000 0.794 227 G HN 0.802 nan 8.290 nan 0.000 0.532 228 S N 1.484 117.180 115.700 -0.006 0.000 2.345 228 S HA 0.160 4.630 4.470 0.000 0.000 0.219 228 S C 2.644 177.239 174.600 -0.009 0.000 1.031 228 S CA 1.468 59.664 58.200 -0.007 0.000 0.984 228 S CB -0.701 62.495 63.200 -0.006 0.000 0.874 228 S HN 0.538 nan 8.310 nan 0.000 0.451 229 A N 1.863 124.676 122.820 -0.011 0.000 1.972 229 A HA 0.134 4.454 4.320 0.000 0.000 0.219 229 A C 2.233 179.807 177.584 -0.016 0.000 1.169 229 A CA 1.264 53.293 52.037 -0.013 0.000 0.635 229 A CB -0.906 18.085 19.000 -0.015 0.000 0.810 229 A HN 0.576 nan 8.150 nan 0.000 0.446 230 L N -0.813 120.400 121.223 -0.016 0.000 1.990 230 L HA -0.284 4.056 4.340 0.000 0.000 0.213 230 L C 2.659 179.519 176.870 -0.017 0.000 1.072 230 L CA 2.004 56.834 54.840 -0.017 0.000 0.755 230 L CB -0.380 41.672 42.059 -0.011 0.000 0.889 230 L HN 0.360 nan 8.230 nan 0.000 0.432 231 Q N -0.069 119.723 119.800 -0.013 0.000 2.133 231 Q HA -0.278 4.062 4.340 0.000 0.000 0.208 231 Q C 2.287 178.278 176.000 -0.015 0.000 0.991 231 Q CA 1.941 57.736 55.803 -0.013 0.000 0.867 231 Q CB -0.593 28.139 28.738 -0.009 0.000 0.911 231 Q HN 0.746 nan 8.270 nan 0.000 0.417 232 A N -0.042 122.769 122.820 -0.016 0.000 2.032 232 A HA -0.164 4.156 4.320 0.000 0.000 0.221 232 A C 1.834 179.405 177.584 -0.021 0.000 1.165 232 A CA 1.415 53.443 52.037 -0.016 0.000 0.645 232 A CB -0.210 18.781 19.000 -0.015 0.000 0.807 232 A HN 0.304 nan 8.150 nan 0.000 0.453 233 L N -1.885 119.322 121.223 -0.027 0.000 2.672 233 L HA 0.329 4.669 4.340 0.000 0.000 0.236 233 L C 0.584 177.432 176.870 -0.037 0.000 1.092 233 L CA -0.091 54.727 54.840 -0.037 0.000 0.887 233 L CB -0.416 41.613 42.059 -0.049 0.000 1.168 233 L HN 0.303 nan 8.230 nan 0.000 0.502 234 L N 0.365 121.570 121.223 -0.029 0.000 2.483 234 L HA 0.105 4.445 4.340 0.000 0.000 0.276 234 L C 0.202 177.057 176.870 -0.025 0.000 1.213 234 L CA 0.364 55.188 54.840 -0.026 0.000 0.843 234 L CB 0.757 42.805 42.059 -0.018 0.000 1.107 234 L HN -0.131 nan 8.230 nan 0.000 0.487 235 V N 4.751 124.650 119.914 -0.025 0.000 2.498 235 V HA 0.208 4.328 4.120 0.000 0.000 0.279 235 V C -0.060 176.024 176.094 -0.018 0.000 1.048 235 V CA -0.574 61.712 62.300 -0.023 0.000 0.967 235 V CB 1.223 33.030 31.823 -0.026 0.000 0.988 235 V HN 0.954 nan 8.190 nan 0.000 0.473 236 D N 4.229 124.619 120.400 -0.017 0.000 2.382 236 D HA 0.361 5.001 4.640 0.000 0.000 0.245 236 D C 0.122 176.414 176.300 -0.013 0.000 1.120 236 D CA 0.199 54.191 54.000 -0.013 0.000 0.890 236 D CB 0.954 41.746 40.800 -0.013 0.000 1.201 236 D HN 0.839 nan 8.370 nan 0.000 0.433 237 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 237 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 237 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 237 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481