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 2g1a_1_A DATA FIRST_RESID 4 DATA SEQUENCE SPLNPGTNVA RLAEQAPIHW VSVAQIENSL AGRPPMAVGF DIDDTVLFSS DATA SEQUENCE PGFWRGKKTF SPESEDYLKN PVFWEKMNNG WDEFSIPKEV ARQLIDMHVR DATA SEQUENCE RGDAIFFVTG RSPTKTETVS KTLADNFHIP ATNMNPVIFA GDKPGQNTKS DATA SEQUENCE QWLQDKNIRI FYGDSDNDIT AARDVGARGI RILRASNSTY KPLPQAGAFG DATA SEQUENCE EEVIVNSEY 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.602 174.600 0.003 0.000 1.055 4 S CA 0.000 58.203 58.200 0.004 0.000 1.107 4 S CB 0.000 63.203 63.200 0.004 0.000 0.593 5 P HA 0.204 nan 4.420 nan 0.000 0.269 5 P C 1.105 178.406 177.300 0.002 0.000 1.209 5 P CA -0.663 62.438 63.100 0.002 0.000 0.776 5 P CB 0.481 32.182 31.700 0.002 0.000 0.876 6 L N 1.587 122.811 121.223 0.001 0.000 2.013 6 L HA -0.126 4.221 4.340 0.012 0.000 0.212 6 L C 0.353 177.223 176.870 0.000 0.000 1.073 6 L CA 1.897 56.738 54.840 0.001 0.000 0.753 6 L CB -0.432 41.627 42.059 0.001 0.000 0.890 6 L HN 0.365 nan 8.230 nan 0.000 0.432 7 N N 0.087 118.787 118.700 0.001 0.000 2.851 7 N HA 0.262 5.009 4.740 0.012 0.000 0.248 7 N C -1.806 173.705 175.510 0.001 0.000 1.221 7 N CA -0.727 52.323 53.050 0.000 0.000 0.847 7 N CB 1.000 39.486 38.487 -0.000 0.000 1.150 7 N HN 0.277 nan 8.380 nan 0.000 0.507 8 P HA 0.023 nan 4.420 nan 0.000 0.223 8 P C 0.871 178.172 177.300 0.002 0.000 1.151 8 P CA 0.698 63.799 63.100 0.002 0.000 0.787 8 P CB 0.573 32.275 31.700 0.002 0.000 0.788 9 G N -0.780 108.021 108.800 0.001 0.000 2.692 9 G HA2 -0.124 3.844 3.960 0.012 0.000 0.248 9 G HA3 -0.124 3.844 3.960 0.012 0.000 0.248 9 G C -0.361 174.540 174.900 0.002 0.000 1.340 9 G CA 0.116 45.217 45.100 0.001 0.000 0.896 9 G HN 0.629 nan 8.290 nan 0.000 0.570 10 T N -1.138 113.417 114.554 0.002 0.000 2.661 10 T HA 0.630 4.988 4.350 0.012 0.000 0.305 10 T C -0.885 173.816 174.700 0.003 0.000 1.441 10 T CA 0.529 62.630 62.100 0.003 0.000 0.999 10 T CB 1.387 70.257 68.868 0.003 0.000 1.650 10 T HN 2.017 nan 8.240 nan 0.000 0.489 11 N N -0.802 117.900 118.700 0.003 0.000 2.610 11 N HA 0.447 5.195 4.740 0.012 0.000 0.264 11 N C 0.138 175.650 175.510 0.004 0.000 1.348 11 N CA -0.688 52.364 53.050 0.003 0.000 0.819 11 N CB 1.167 39.657 38.487 0.004 0.000 1.521 11 N HN 0.291 nan 8.380 nan 0.000 0.497 12 V N 0.103 120.019 119.914 0.004 0.000 2.970 12 V HA 0.027 4.154 4.120 0.012 0.000 0.260 12 V C 2.001 178.098 176.094 0.006 0.000 1.100 12 V CA 2.015 64.317 62.300 0.004 0.000 1.122 12 V CB -1.141 30.684 31.823 0.003 0.000 0.721 12 V HN 0.847 nan 8.190 nan 0.000 0.483 13 A N 0.209 123.033 122.820 0.006 0.000 1.877 13 A HA -0.207 4.121 4.320 0.012 0.000 0.216 13 A C 2.322 179.912 177.584 0.010 0.000 1.186 13 A CA 1.826 53.867 52.037 0.008 0.000 0.620 13 A CB -0.528 18.477 19.000 0.008 0.000 0.822 13 A HN 0.535 nan 8.150 nan 0.000 0.443 14 R N -0.574 119.932 120.500 0.009 0.000 2.081 14 R HA -0.035 4.312 4.340 0.012 0.000 0.235 14 R C 2.120 178.427 176.300 0.012 0.000 1.131 14 R CA 1.375 57.482 56.100 0.011 0.000 0.960 14 R CB -0.581 29.725 30.300 0.009 0.000 0.856 14 R HN 0.517 nan 8.270 nan 0.000 0.436 15 L N 0.128 121.357 121.223 0.009 0.000 2.012 15 L HA -0.180 4.167 4.340 0.012 0.000 0.210 15 L C 2.464 179.339 176.870 0.009 0.000 1.073 15 L CA 1.476 56.320 54.840 0.007 0.000 0.748 15 L CB -0.510 41.551 42.059 0.004 0.000 0.891 15 L HN 0.240 nan 8.230 nan 0.000 0.431 16 A N -1.014 121.812 122.820 0.010 0.000 2.208 16 A HA -0.060 4.268 4.320 0.012 0.000 0.209 16 A C 1.037 178.633 177.584 0.020 0.000 1.161 16 A CA -0.076 51.968 52.037 0.013 0.000 0.782 16 A CB -0.445 18.562 19.000 0.011 0.000 0.816 16 A HN 0.381 nan 8.150 nan 0.000 0.477 17 E N 1.147 121.361 120.200 0.023 0.000 2.415 17 E HA 0.099 4.456 4.350 0.012 0.000 0.263 17 E C -0.626 176.001 176.600 0.045 0.000 0.995 17 E CA 0.080 56.498 56.400 0.030 0.000 0.915 17 E CB 0.278 29.994 29.700 0.027 0.000 0.951 17 E HN 0.306 nan 8.360 nan 0.000 0.449 18 Q N 1.720 121.554 119.800 0.056 0.000 2.353 18 Q HA 0.438 4.786 4.340 0.012 0.000 0.268 18 Q C -0.832 175.223 176.000 0.092 0.000 1.045 18 Q CA -0.741 55.116 55.803 0.090 0.000 0.811 18 Q CB 2.043 30.841 28.738 0.100 0.000 1.305 18 Q HN 0.624 nan 8.270 nan 0.000 0.447 19 A N 3.848 126.740 122.820 0.120 0.000 2.425 19 A HA 0.425 4.753 4.320 0.012 0.000 0.249 19 A C -1.817 175.813 177.584 0.076 0.000 1.084 19 A CA -0.949 51.138 52.037 0.083 0.000 0.781 19 A CB -0.318 18.730 19.000 0.079 0.000 1.019 19 A HN 0.434 nan 8.150 nan 0.000 0.490 20 P HA 0.309 nan 4.420 nan 0.000 0.256 20 P C -0.954 176.321 177.300 -0.042 0.000 1.688 20 P CA 0.574 63.679 63.100 0.009 0.000 1.162 20 P CB -0.293 31.405 31.700 -0.004 0.000 1.870 21 I N 1.633 122.162 120.570 -0.068 0.000 2.509 21 I HA 0.217 4.394 4.170 0.012 0.000 0.293 21 I C 0.757 176.756 176.117 -0.197 0.000 1.020 21 I CA -1.011 60.125 61.300 -0.273 0.000 1.088 21 I CB 2.093 39.689 38.000 -0.674 0.000 1.267 21 I HN 0.295 nan 8.210 nan 0.000 0.430 22 H N 5.946 124.854 119.070 -0.270 0.000 3.092 22 H HA 0.144 4.708 4.556 0.013 0.000 0.263 22 H C -1.100 174.150 175.328 -0.130 0.000 1.611 22 H CA -0.625 55.345 56.048 -0.129 0.000 1.457 22 H CB 0.238 29.956 29.762 -0.073 0.000 1.731 22 H HN 0.474 nan 8.280 nan 0.000 0.532 23 W N 5.048 126.458 121.300 0.184 0.000 2.238 23 W HA 0.276 4.943 4.660 0.012 0.000 0.321 23 W C -0.216 176.339 176.519 0.059 0.000 1.293 23 W CA -0.483 56.908 57.345 0.077 0.000 1.204 23 W CB 0.915 30.416 29.460 0.069 0.000 1.167 23 W HN 0.262 nan 8.180 nan 0.000 0.553 24 V N 0.457 120.526 119.914 0.258 0.000 3.040 24 V HA 0.777 4.905 4.120 0.012 0.000 0.312 24 V C -0.157 176.020 176.094 0.139 0.000 1.115 24 V CA -1.147 61.236 62.300 0.138 0.000 0.998 24 V CB 1.333 33.160 31.823 0.006 0.000 1.042 24 V HN 0.519 nan 8.190 nan 0.000 0.433 25 S N 1.109 116.866 115.700 0.094 0.000 2.722 25 S HA 0.594 5.071 4.470 0.012 0.000 0.292 25 S C 0.889 175.521 174.600 0.053 0.000 1.135 25 S CA -0.081 58.157 58.200 0.064 0.000 1.003 25 S CB 1.471 64.697 63.200 0.043 0.000 1.067 25 S HN 1.008 nan 8.310 nan 0.000 0.546 26 V N 1.400 121.333 119.914 0.032 0.000 2.332 26 V HA -0.186 3.941 4.120 0.012 0.000 0.248 26 V C 2.996 179.097 176.094 0.012 0.000 1.055 26 V CA 2.452 64.764 62.300 0.019 0.000 1.038 26 V CB -1.782 30.038 31.823 -0.006 0.000 0.651 26 V HN 1.013 nan 8.190 nan 0.000 0.450 27 A N -0.842 121.985 122.820 0.013 0.000 1.908 27 A HA -0.320 4.007 4.320 0.012 0.000 0.218 27 A C 2.190 179.786 177.584 0.020 0.000 1.181 27 A CA 2.169 54.212 52.037 0.011 0.000 0.627 27 A CB -0.506 18.502 19.000 0.014 0.000 0.818 27 A HN 0.640 nan 8.150 nan 0.000 0.445 28 Q N -0.599 119.222 119.800 0.035 0.000 2.084 28 Q HA -0.107 4.240 4.340 0.012 0.000 0.202 28 Q C 2.072 178.097 176.000 0.042 0.000 0.978 28 Q CA 1.559 57.389 55.803 0.045 0.000 0.844 28 Q CB -0.338 28.438 28.738 0.063 0.000 0.898 28 Q HN 0.759 nan 8.270 nan 0.000 0.426 29 I N 0.748 121.345 120.570 0.045 0.000 2.127 29 I HA -0.311 3.866 4.170 0.012 0.000 0.241 29 I C 2.529 178.663 176.117 0.029 0.000 1.075 29 I CA 1.412 62.744 61.300 0.054 0.000 1.334 29 I CB -0.381 37.682 38.000 0.105 0.000 1.040 29 I HN 0.308 nan 8.210 nan 0.000 0.405 30 E N 1.296 121.496 120.200 -0.001 0.000 2.085 30 E HA -0.301 4.056 4.350 0.012 0.000 0.194 30 E C 2.068 178.667 176.600 -0.003 0.000 0.994 30 E CA 1.488 57.870 56.400 -0.029 0.000 0.801 30 E CB -0.206 29.466 29.700 -0.046 0.000 0.743 30 E HN 0.447 nan 8.360 nan 0.000 0.453 31 N N 0.314 119.020 118.700 0.010 0.000 2.104 31 N HA -0.188 4.559 4.740 0.012 0.000 0.190 31 N C 1.977 177.500 175.510 0.022 0.000 1.024 31 N CA 1.844 54.904 53.050 0.017 0.000 0.853 31 N CB -0.158 38.343 38.487 0.023 0.000 1.008 31 N HN 0.211 nan 8.380 nan 0.000 0.424 32 S N 0.239 115.955 115.700 0.028 0.000 2.469 32 S HA -0.045 4.433 4.470 0.012 0.000 0.238 32 S C 1.772 176.390 174.600 0.029 0.000 0.998 32 S CA 0.583 58.802 58.200 0.031 0.000 0.957 32 S CB -0.296 62.926 63.200 0.036 0.000 0.764 32 S HN 0.381 nan 8.310 nan 0.000 0.514 33 L N 0.966 122.206 121.223 0.027 0.000 2.728 33 L HA 0.454 4.801 4.340 0.012 0.000 0.238 33 L C 1.019 177.904 176.870 0.025 0.000 1.143 33 L CA -0.240 54.619 54.840 0.032 0.000 0.937 33 L CB -0.342 41.742 42.059 0.042 0.000 1.225 33 L HN 0.282 nan 8.230 nan 0.000 0.507 34 A N 0.492 123.324 122.820 0.019 0.000 2.524 34 A HA 0.411 4.738 4.320 0.012 0.000 0.250 34 A C 1.466 179.061 177.584 0.018 0.000 1.078 34 A CA 0.854 52.901 52.037 0.016 0.000 0.761 34 A CB -0.188 18.821 19.000 0.014 0.000 1.012 34 A HN 0.607 nan 8.150 nan 0.000 0.500 35 G N 2.203 111.014 108.800 0.019 0.000 2.225 35 G HA2 -0.234 3.733 3.960 0.012 0.000 0.254 35 G HA3 -0.234 3.733 3.960 0.012 0.000 0.254 35 G C 0.480 175.393 174.900 0.022 0.000 0.988 35 G CA 0.323 45.434 45.100 0.019 0.000 0.625 35 G HN 0.852 nan 8.290 nan 0.000 0.527 36 R N 1.735 122.251 120.500 0.026 0.000 2.347 36 R HA 0.338 4.685 4.340 0.012 0.000 0.304 36 R C -1.918 174.404 176.300 0.036 0.000 1.072 36 R CA -1.073 55.045 56.100 0.030 0.000 0.980 36 R CB 0.512 30.833 30.300 0.035 0.000 0.986 36 R HN 0.309 nan 8.270 nan 0.000 0.448 37 P HA 0.119 nan 4.420 nan 0.000 0.270 37 P C -2.468 174.861 177.300 0.049 0.000 1.223 37 P CA -1.251 61.871 63.100 0.037 0.000 0.785 37 P CB -0.435 31.283 31.700 0.030 0.000 0.923 38 P HA 0.008 nan 4.420 nan 0.000 0.263 38 P C -0.016 177.325 177.300 0.068 0.000 1.168 38 P CA 0.997 64.137 63.100 0.067 0.000 0.759 38 P CB 0.027 31.762 31.700 0.059 0.000 0.782 39 M N 0.747 120.397 119.600 0.085 0.000 2.755 39 M HA 0.797 5.285 4.480 0.012 0.000 0.273 39 M C -1.516 174.844 176.300 0.099 0.000 1.278 39 M CA -1.381 53.965 55.300 0.077 0.000 0.819 39 M CB 2.059 34.694 32.600 0.058 0.000 1.694 39 M HN 0.179 nan 8.290 nan 0.000 0.460 40 A N 1.810 124.692 122.820 0.103 0.000 2.320 40 A HA 0.661 4.988 4.320 0.012 0.000 0.287 40 A C -0.209 177.419 177.584 0.074 0.000 1.181 40 A CA -0.480 51.661 52.037 0.174 0.000 0.831 40 A CB 0.114 19.211 19.000 0.161 0.000 1.102 40 A HN 1.171 nan 8.150 nan 0.000 0.513 41 V N 0.274 120.234 119.914 0.077 0.000 3.046 41 V HA 1.027 5.155 4.120 0.012 0.000 0.316 41 V C 0.156 176.253 176.094 0.006 0.000 1.104 41 V CA -0.140 62.104 62.300 -0.094 0.000 1.006 41 V CB 1.623 33.199 31.823 -0.412 0.000 1.058 41 V HN 1.399 nan 8.190 nan 0.000 0.440 42 G N 0.710 109.448 108.800 -0.102 0.000 2.612 42 G HA2 0.766 4.733 3.960 0.012 0.000 0.298 42 G HA3 0.766 4.733 3.960 0.012 0.000 0.298 42 G C -1.923 172.769 174.900 -0.347 0.000 1.336 42 G CA -0.665 44.479 45.100 0.073 0.000 0.953 42 G HN 0.626 nan 8.290 nan 0.000 0.482 43 F N 0.252 120.121 119.950 -0.136 0.000 2.529 43 F HA 0.347 4.880 4.527 0.010 0.000 0.320 43 F C 0.266 175.988 175.800 -0.130 0.000 1.118 43 F CA -0.716 57.136 58.000 -0.247 0.000 0.915 43 F CB 2.467 41.378 39.000 -0.148 0.000 1.161 43 F HN 0.557 nan 8.300 nan 0.000 0.445 44 D N 1.938 122.193 120.400 -0.241 0.000 2.362 44 D HA 0.164 4.812 4.640 0.012 0.000 0.238 44 D C 0.736 177.175 176.300 0.233 0.000 1.212 44 D CA 0.356 54.411 54.000 0.090 0.000 0.902 44 D CB 0.857 41.668 40.800 0.019 0.000 1.180 44 D HN 0.474 nan 8.370 nan 0.000 0.445 45 I N -0.087 120.613 120.570 0.215 0.000 2.834 45 I HA 0.034 4.211 4.170 0.012 0.000 0.239 45 I C 0.368 176.589 176.117 0.175 0.000 1.073 45 I CA 0.000 61.411 61.300 0.184 0.000 1.459 45 I CB -0.131 37.938 38.000 0.115 0.000 1.288 45 I HN 0.339 nan 8.210 nan 0.000 0.455 46 D N 2.498 123.002 120.400 0.173 0.000 2.348 46 D HA 0.002 4.650 4.640 0.012 0.000 0.253 46 D C -0.149 176.248 176.300 0.161 0.000 1.161 46 D CA 0.504 54.598 54.000 0.157 0.000 0.876 46 D CB 0.937 41.794 40.800 0.095 0.000 1.160 46 D HN 0.220 nan 8.370 nan 0.000 0.459 47 D N 1.222 121.727 120.400 0.175 0.000 3.039 47 D HA -0.167 4.480 4.640 0.012 0.000 0.222 47 D C 0.838 177.253 176.300 0.192 0.000 1.179 47 D CA 1.257 55.384 54.000 0.213 0.000 0.880 47 D CB -0.730 40.198 40.800 0.213 0.000 1.115 47 D HN 0.410 nan 8.370 nan 0.000 0.416 48 T N -1.571 113.090 114.554 0.178 0.000 3.151 48 T HA 0.101 4.459 4.350 0.012 0.000 0.239 48 T C 1.929 176.719 174.700 0.150 0.000 0.979 48 T CA 1.002 63.197 62.100 0.158 0.000 1.194 48 T CB 0.473 69.428 68.868 0.146 0.000 0.982 48 T HN 0.142 nan 8.240 nan 0.000 0.428 49 V N -1.197 118.807 119.914 0.151 0.000 3.379 49 V HA 0.534 4.661 4.120 0.012 0.000 0.249 49 V C 0.290 176.562 176.094 0.296 0.000 1.184 49 V CA 0.076 62.440 62.300 0.106 0.000 1.106 49 V CB -0.165 31.570 31.823 -0.146 0.000 0.826 49 V HN 0.214 nan 8.190 nan 0.000 0.465 50 L N 0.719 122.096 121.223 0.257 0.000 2.362 50 L HA 0.522 4.869 4.340 0.012 0.000 0.275 50 L C -0.940 176.103 176.870 0.289 0.000 0.998 50 L CA -0.768 54.235 54.840 0.271 0.000 0.820 50 L CB 2.322 44.512 42.059 0.218 0.000 1.270 50 L HN 0.220 nan 8.230 nan 0.000 0.415 51 F N 2.513 122.566 119.950 0.172 0.000 2.464 51 F HA 0.113 4.648 4.527 0.012 0.000 0.353 51 F C 1.163 177.086 175.800 0.205 0.000 1.191 51 F CA -0.247 57.855 58.000 0.170 0.000 1.147 51 F CB 0.615 39.700 39.000 0.142 0.000 1.294 51 F HN 0.510 nan 8.300 nan 0.000 0.583 52 S N 0.714 116.377 115.700 -0.062 0.000 2.539 52 S HA 0.001 4.478 4.470 0.012 0.000 0.221 52 S C 1.898 176.584 174.600 0.144 0.000 0.987 52 S CA 0.278 58.560 58.200 0.137 0.000 0.929 52 S CB -0.025 63.382 63.200 0.344 0.000 0.832 52 S HN 0.514 nan 8.310 nan 0.000 0.492 53 S N 3.680 119.190 115.700 -0.317 0.000 2.400 53 S HA -0.069 4.408 4.470 0.012 0.000 0.234 53 S C -0.794 173.852 174.600 0.078 0.000 1.049 53 S CA 1.951 60.034 58.200 -0.195 0.000 1.039 53 S CB -1.297 61.528 63.200 -0.627 0.000 0.856 53 S HN 0.511 nan 8.310 nan 0.000 0.465 54 P HA -0.074 nan 4.420 nan 0.000 0.215 54 P C 1.682 179.033 177.300 0.086 0.000 1.157 54 P CA 1.417 64.591 63.100 0.123 0.000 0.874 54 P CB -0.411 31.378 31.700 0.149 0.000 0.790 55 G N -1.775 107.113 108.800 0.146 0.000 2.408 55 G HA2 -0.224 3.743 3.960 0.012 0.000 0.217 55 G HA3 -0.224 3.743 3.960 0.012 0.000 0.217 55 G C 1.235 176.305 174.900 0.284 0.000 1.150 55 G CA 0.323 45.517 45.100 0.156 0.000 0.776 55 G HN 0.168 nan 8.290 nan 0.000 0.542 56 F N -0.504 119.639 119.950 0.322 0.000 2.146 56 F HA 0.068 4.602 4.527 0.011 0.000 0.298 56 F C 2.433 178.254 175.800 0.035 0.000 1.096 56 F CA 0.937 59.117 58.000 0.299 0.000 1.275 56 F CB -0.262 38.894 39.000 0.260 0.000 1.008 56 F HN 0.242 nan 8.300 nan 0.000 0.480 57 W N 1.833 123.169 121.300 0.059 0.000 2.333 57 W HA -0.260 4.406 4.660 0.011 0.000 0.316 57 W C 2.511 178.900 176.519 -0.217 0.000 1.215 57 W CA 1.897 59.180 57.345 -0.103 0.000 1.278 57 W CB -0.649 28.768 29.460 -0.070 0.000 1.154 57 W HN 0.007 nan 8.180 nan 0.000 0.486 58 R N 0.474 120.768 120.500 -0.344 0.000 2.091 58 R HA -0.135 4.212 4.340 0.012 0.000 0.238 58 R C 2.538 178.593 176.300 -0.409 0.000 1.136 58 R CA 2.213 57.977 56.100 -0.560 0.000 0.959 58 R CB -1.039 28.789 30.300 -0.786 0.000 0.856 58 R HN 0.255 nan 8.270 nan 0.000 0.437 59 G N 0.704 109.451 108.800 -0.090 0.000 2.402 59 G HA2 -0.286 3.682 3.960 0.012 0.000 0.216 59 G HA3 -0.286 3.682 3.960 0.012 0.000 0.216 59 G C 1.348 175.924 174.900 -0.540 0.000 1.162 59 G CA 0.729 45.914 45.100 0.142 0.000 0.777 59 G HN 0.312 nan 8.290 nan 0.000 0.539 60 K N 0.496 120.140 120.400 -1.260 0.000 2.032 60 K HA -0.116 4.211 4.320 0.012 0.000 0.209 60 K C 2.519 178.690 176.600 -0.715 0.000 1.048 60 K CA 1.504 57.009 56.287 -1.304 0.000 0.927 60 K CB -0.178 31.642 32.500 -1.133 0.000 0.712 60 K HN 0.200 nan 8.250 nan 0.000 0.441 61 K N -0.435 119.491 120.400 -0.790 0.000 2.057 61 K HA -0.102 4.225 4.320 0.012 0.000 0.207 61 K C 2.141 178.457 176.600 -0.472 0.000 1.049 61 K CA 1.962 57.853 56.287 -0.659 0.000 0.931 61 K CB -0.122 31.894 32.500 -0.806 0.000 0.714 61 K HN 0.217 nan 8.250 nan 0.000 0.440 62 T N 0.306 114.559 114.554 -0.501 0.000 2.737 62 T HA -0.065 4.292 4.350 0.012 0.000 0.265 62 T C 1.416 175.744 174.700 -0.619 0.000 1.038 62 T CA 1.317 63.056 62.100 -0.602 0.000 1.144 62 T CB -0.126 68.269 68.868 -0.789 0.000 0.866 62 T HN 0.095 nan 8.240 nan 0.000 0.434 63 F N 1.046 120.916 119.950 -0.134 0.000 2.694 63 F HA 0.312 4.847 4.527 0.013 0.000 0.292 63 F C 1.130 176.893 175.800 -0.061 0.000 1.121 63 F CA -0.358 57.605 58.000 -0.062 0.000 1.352 63 F CB 0.508 39.512 39.000 0.006 0.000 1.107 63 F HN 0.062 nan 8.300 nan 0.000 0.597 64 S N -1.254 114.459 115.700 0.022 0.000 2.777 64 S HA 0.309 4.786 4.470 0.012 0.000 0.140 64 S C -2.610 171.937 174.600 -0.088 0.000 1.233 64 S CA -0.899 57.309 58.200 0.012 0.000 1.157 64 S CB 0.693 63.966 63.200 0.121 0.000 1.600 64 S HN -0.206 nan 8.310 nan 0.000 0.432 65 P HA -0.040 nan 4.420 nan 0.000 0.219 65 P C 0.780 178.026 177.300 -0.091 0.000 1.146 65 P CA 1.192 64.190 63.100 -0.170 0.000 0.808 65 P CB 0.129 31.736 31.700 -0.155 0.000 0.779 66 E N -1.132 119.044 120.200 -0.039 0.000 2.538 66 E HA 0.139 4.496 4.350 0.012 0.000 0.207 66 E C 0.408 177.024 176.600 0.026 0.000 1.002 66 E CA -0.022 56.376 56.400 -0.003 0.000 0.952 66 E CB 0.522 30.222 29.700 -0.000 0.000 1.031 66 E HN 0.258 nan 8.360 nan 0.000 0.476 67 S N -0.857 114.869 115.700 0.042 0.000 2.790 67 S HA 0.290 4.767 4.470 0.012 0.000 0.292 67 S C 0.025 174.712 174.600 0.145 0.000 1.197 67 S CA -0.804 57.443 58.200 0.079 0.000 0.851 67 S CB 1.193 64.434 63.200 0.068 0.000 1.217 67 S HN -0.087 nan 8.310 nan 0.000 0.526 68 E N 0.371 120.657 120.200 0.143 0.000 2.501 68 E HA 0.180 4.537 4.350 0.012 0.000 0.200 68 E C -0.151 176.481 176.600 0.053 0.000 1.016 68 E CA 0.018 56.514 56.400 0.159 0.000 0.921 68 E CB -0.101 29.653 29.700 0.090 0.000 1.034 68 E HN 0.552 nan 8.360 nan 0.000 0.468 69 D N 0.609 121.066 120.400 0.095 0.000 2.263 69 D HA -0.176 4.471 4.640 0.012 0.000 0.208 69 D C 1.816 178.129 176.300 0.022 0.000 0.971 69 D CA 0.717 54.749 54.000 0.053 0.000 0.867 69 D CB -0.382 40.460 40.800 0.070 0.000 0.929 69 D HN 0.503 nan 8.370 nan 0.000 0.492 70 Y N 0.151 120.387 120.300 -0.107 0.000 2.315 70 Y HA -0.098 4.460 4.550 0.013 0.000 0.288 70 Y C 1.885 177.567 175.900 -0.365 0.000 1.154 70 Y CA 0.737 58.681 58.100 -0.260 0.000 1.229 70 Y CB -0.799 37.431 38.460 -0.383 0.000 0.980 70 Y HN -0.086 nan 8.280 nan 0.000 0.540 71 L N 0.648 121.362 121.223 -0.849 0.000 2.465 71 L HA -0.044 4.303 4.340 0.012 0.000 0.224 71 L C 1.337 178.338 176.870 0.219 0.000 1.145 71 L CA 1.182 55.762 54.840 -0.433 0.000 0.834 71 L CB -0.286 41.556 42.059 -0.361 0.000 0.944 71 L HN 0.249 nan 8.230 nan 0.000 0.451 72 K N -0.731 119.729 120.400 0.100 0.000 2.455 72 K HA 0.136 4.463 4.320 0.012 0.000 0.206 72 K C 0.121 176.815 176.600 0.156 0.000 1.027 72 K CA -0.187 56.211 56.287 0.185 0.000 1.113 72 K CB 0.201 32.759 32.500 0.096 0.000 0.850 72 K HN -0.017 nan 8.250 nan 0.000 0.503 73 N N 1.781 120.548 118.700 0.113 0.000 2.511 73 N HA 0.176 4.924 4.740 0.012 0.000 0.249 73 N C -2.289 173.232 175.510 0.020 0.000 0.971 73 N CA -2.353 50.699 53.050 0.003 0.000 0.938 73 N CB 1.641 40.058 38.487 -0.118 0.000 1.131 73 N HN -0.201 nan 8.380 nan 0.000 0.505 74 P HA -0.148 nan 4.420 nan 0.000 0.217 74 P C 1.372 178.614 177.300 -0.096 0.000 1.148 74 P CA 0.786 63.923 63.100 0.061 0.000 0.828 74 P CB 0.503 32.208 31.700 0.008 0.000 0.783 75 V N -0.679 119.102 119.914 -0.222 0.000 2.287 75 V HA -0.263 3.864 4.120 0.012 0.000 0.248 75 V C 2.174 177.893 176.094 -0.624 0.000 1.053 75 V CA 1.928 64.014 62.300 -0.356 0.000 1.027 75 V CB -1.420 30.207 31.823 -0.326 0.000 0.646 75 V HN 0.048 nan 8.190 nan 0.000 0.447 76 F N 0.219 119.515 119.950 -1.089 0.000 2.069 76 F HA -0.215 4.319 4.527 0.012 0.000 0.298 76 F C 2.090 177.488 175.800 -0.670 0.000 1.113 76 F CA 1.617 58.995 58.000 -1.037 0.000 1.214 76 F CB -0.708 37.736 39.000 -0.926 0.000 0.978 76 F HN 0.169 nan 8.300 nan 0.000 0.474 77 W N 1.029 121.910 121.300 -0.698 0.000 2.338 77 W HA -0.165 4.506 4.660 0.017 0.000 0.304 77 W C 2.479 178.642 176.519 -0.593 0.000 1.212 77 W CA 1.013 57.931 57.345 -0.712 0.000 1.264 77 W CB -0.484 28.781 29.460 -0.325 0.000 1.142 77 W HN 0.005 nan 8.180 nan 0.000 0.512 78 E N 0.686 120.732 120.200 -0.257 0.000 2.085 78 E HA -0.200 4.157 4.350 0.012 0.000 0.194 78 E C 1.962 178.319 176.600 -0.404 0.000 0.994 78 E CA 1.260 57.501 56.400 -0.265 0.000 0.801 78 E CB -0.408 29.169 29.700 -0.206 0.000 0.743 78 E HN 0.183 nan 8.360 nan 0.000 0.453 79 K N 0.405 120.417 120.400 -0.647 0.000 2.026 79 K HA -0.086 4.241 4.320 0.012 0.000 0.208 79 K C 2.077 178.060 176.600 -1.027 0.000 1.048 79 K CA 0.838 56.512 56.287 -1.023 0.000 0.929 79 K CB -0.569 30.939 32.500 -1.654 0.000 0.713 79 K HN 0.105 nan 8.250 nan 0.000 0.439 80 M N 1.580 120.604 119.600 -0.959 0.000 2.159 80 M HA -0.099 4.388 4.480 0.012 0.000 0.263 80 M C 0.752 176.939 176.300 -0.187 0.000 1.063 80 M CA 1.614 56.571 55.300 -0.572 0.000 1.110 80 M CB -0.196 31.771 32.600 -1.055 0.000 1.374 80 M HN 0.027 nan 8.290 nan 0.000 0.411 81 N N -0.345 118.259 118.700 -0.161 0.000 2.280 81 N HA 0.121 4.868 4.740 0.012 0.000 0.192 81 N C -0.078 175.411 175.510 -0.035 0.000 1.109 81 N CA 0.299 53.344 53.050 -0.008 0.000 0.855 81 N CB 0.073 38.575 38.487 0.025 0.000 0.974 81 N HN 0.422 nan 8.380 nan 0.000 0.482 82 N N -0.608 118.029 118.700 -0.105 0.000 2.365 82 N HA 0.244 4.991 4.740 0.012 0.000 0.257 82 N C 0.568 176.055 175.510 -0.038 0.000 1.287 82 N CA 0.186 53.190 53.050 -0.076 0.000 0.882 82 N CB 1.813 40.234 38.487 -0.110 0.000 1.250 82 N HN 0.252 nan 8.380 nan 0.000 0.507 83 G N -0.540 108.275 108.800 0.025 0.000 3.468 83 G HA2 -0.131 3.836 3.960 0.012 0.000 0.219 83 G HA3 -0.131 3.836 3.960 0.012 0.000 0.219 83 G C 0.370 175.477 174.900 0.346 0.000 0.968 83 G CA -0.423 44.760 45.100 0.137 0.000 0.851 83 G HN 0.171 nan 8.290 nan 0.000 0.524 84 W N 2.565 123.925 121.300 0.100 0.000 2.611 84 W HA 0.255 4.922 4.660 0.012 0.000 0.251 84 W C 1.342 177.996 176.519 0.225 0.000 1.265 84 W CA 0.671 58.135 57.345 0.198 0.000 1.295 84 W CB -0.129 29.375 29.460 0.074 0.000 1.129 84 W HN 0.211 nan 8.180 nan 0.000 0.630 85 D N 0.107 120.702 120.400 0.326 0.000 2.371 85 D HA -0.110 4.537 4.640 0.012 0.000 0.221 85 D C 1.540 177.917 176.300 0.129 0.000 0.986 85 D CA 0.711 54.842 54.000 0.218 0.000 0.899 85 D CB 0.047 40.933 40.800 0.144 0.000 0.902 85 D HN 0.169 nan 8.370 nan 0.000 0.530 86 E N -0.094 120.158 120.200 0.087 0.000 2.333 86 E HA -0.122 4.235 4.350 0.012 0.000 0.198 86 E C 1.219 177.659 176.600 -0.267 0.000 1.007 86 E CA 0.508 56.829 56.400 -0.131 0.000 0.845 86 E CB -0.206 29.344 29.700 -0.250 0.000 0.766 86 E HN 0.459 nan 8.360 nan 0.000 0.507 87 F N 0.152 120.145 119.950 0.071 0.000 2.695 87 F HA 0.149 4.683 4.527 0.012 0.000 0.303 87 F C 0.909 176.768 175.800 0.098 0.000 1.091 87 F CA -0.176 57.859 58.000 0.059 0.000 1.300 87 F CB 0.413 39.423 39.000 0.016 0.000 1.071 87 F HN -0.316 nan 8.300 nan 0.000 0.578 88 S N 1.178 117.023 115.700 0.241 0.000 2.565 88 S HA 0.441 4.919 4.470 0.012 0.000 0.274 88 S C -0.057 174.652 174.600 0.182 0.000 1.309 88 S CA -0.307 58.029 58.200 0.226 0.000 1.043 88 S CB 0.880 64.202 63.200 0.204 0.000 0.939 88 S HN 0.020 nan 8.310 nan 0.000 0.504 89 I N 4.249 124.974 120.570 0.258 0.000 2.330 89 I HA 0.303 4.481 4.170 0.012 0.000 0.289 89 I C -2.388 173.837 176.117 0.180 0.000 1.001 89 I CA -2.463 58.954 61.300 0.195 0.000 1.193 89 I CB 1.416 39.553 38.000 0.229 0.000 1.345 89 I HN 0.317 nan 8.210 nan 0.000 0.461 90 P HA 0.083 nan 4.420 nan 0.000 0.268 90 P C -1.037 176.367 177.300 0.173 0.000 1.204 90 P CA -0.229 62.904 63.100 0.056 0.000 0.768 90 P CB 0.424 31.927 31.700 -0.329 0.000 0.842 91 K N 2.755 123.331 120.400 0.294 0.000 2.201 91 K HA 0.130 4.458 4.320 0.012 0.000 0.278 91 K C 1.037 177.759 176.600 0.203 0.000 1.027 91 K CA -0.268 56.150 56.287 0.218 0.000 0.909 91 K CB 0.946 33.560 32.500 0.190 0.000 1.062 91 K HN 0.441 nan 8.250 nan 0.000 0.465 92 E N 1.191 121.468 120.200 0.129 0.000 2.153 92 E HA -0.191 4.166 4.350 0.012 0.000 0.194 92 E C 1.713 178.326 176.600 0.022 0.000 0.988 92 E CA 0.808 57.263 56.400 0.091 0.000 0.811 92 E CB 0.084 29.840 29.700 0.094 0.000 0.746 92 E HN 0.416 nan 8.360 nan 0.000 0.466 93 V N 1.109 120.994 119.914 -0.048 0.000 2.343 93 V HA -0.255 3.872 4.120 0.012 0.000 0.247 93 V C 2.151 178.216 176.094 -0.048 0.000 1.051 93 V CA 2.087 64.345 62.300 -0.070 0.000 1.036 93 V CB -0.291 31.479 31.823 -0.089 0.000 0.654 93 V HN 0.321 nan 8.190 nan 0.000 0.451 94 A N 0.133 122.933 122.820 -0.033 0.000 1.898 94 A HA -0.198 4.130 4.320 0.012 0.000 0.216 94 A C 2.259 179.720 177.584 -0.206 0.000 1.181 94 A CA 1.763 53.680 52.037 -0.200 0.000 0.620 94 A CB -0.587 18.208 19.000 -0.341 0.000 0.819 94 A HN 0.606 nan 8.150 nan 0.000 0.442 95 R N -0.511 120.068 120.500 0.131 0.000 2.096 95 R HA -0.224 4.123 4.340 0.012 0.000 0.240 95 R C 2.475 178.827 176.300 0.086 0.000 1.139 95 R CA 1.980 58.224 56.100 0.239 0.000 0.952 95 R CB -0.493 29.966 30.300 0.264 0.000 0.854 95 R HN 0.691 nan 8.270 nan 0.000 0.436 96 Q N 0.562 120.387 119.800 0.042 0.000 2.061 96 Q HA -0.139 4.208 4.340 0.012 0.000 0.204 96 Q C 2.290 178.285 176.000 -0.009 0.000 0.984 96 Q CA 1.461 57.271 55.803 0.013 0.000 0.846 96 Q CB -0.185 28.551 28.738 -0.004 0.000 0.902 96 Q HN 0.322 nan 8.270 nan 0.000 0.421 97 L N -0.043 121.160 121.223 -0.034 0.000 2.056 97 L HA -0.183 4.164 4.340 0.012 0.000 0.207 97 L C 2.282 179.228 176.870 0.127 0.000 1.078 97 L CA 0.966 55.815 54.840 0.016 0.000 0.749 97 L CB -0.346 41.679 42.059 -0.057 0.000 0.901 97 L HN 0.247 nan 8.230 nan 0.000 0.433 98 I N -0.274 120.270 120.570 -0.044 0.000 2.226 98 I HA -0.282 3.895 4.170 0.012 0.000 0.245 98 I C 2.061 178.215 176.117 0.062 0.000 1.100 98 I CA 1.128 62.395 61.300 -0.055 0.000 1.374 98 I CB -0.382 37.421 38.000 -0.327 0.000 1.057 98 I HN 0.244 nan 8.210 nan 0.000 0.413 99 D N 0.480 120.913 120.400 0.055 0.000 2.123 99 D HA -0.218 4.430 4.640 0.012 0.000 0.196 99 D C 2.097 178.422 176.300 0.041 0.000 0.992 99 D CA 1.174 55.214 54.000 0.066 0.000 0.833 99 D CB -0.266 40.573 40.800 0.065 0.000 0.954 99 D HN 0.199 nan 8.370 nan 0.000 0.455 100 M N 0.189 119.792 119.600 0.005 0.000 2.117 100 M HA -0.173 4.314 4.480 0.012 0.000 0.262 100 M C 1.801 178.045 176.300 -0.094 0.000 1.065 100 M CA 1.668 56.926 55.300 -0.071 0.000 1.114 100 M CB -0.434 32.079 32.600 -0.145 0.000 1.361 100 M HN 0.137 nan 8.290 nan 0.000 0.408 101 H N -0.816 118.298 119.070 0.074 0.000 2.395 101 H HA -0.010 4.555 4.556 0.016 0.000 0.299 101 H C 2.318 177.686 175.328 0.067 0.000 1.070 101 H CA 1.528 57.630 56.048 0.090 0.000 1.356 101 H CB -0.370 29.480 29.762 0.146 0.000 1.401 101 H HN 0.256 nan 8.280 nan 0.000 0.524 102 V N 1.135 121.148 119.914 0.164 0.000 2.332 102 V HA -0.255 3.872 4.120 0.012 0.000 0.248 102 V C 2.676 178.815 176.094 0.074 0.000 1.055 102 V CA 1.928 64.290 62.300 0.103 0.000 1.038 102 V CB -0.467 31.408 31.823 0.087 0.000 0.651 102 V HN 0.290 nan 8.190 nan 0.000 0.450 103 R N -0.052 120.482 120.500 0.056 0.000 2.115 103 R HA -0.111 4.236 4.340 0.012 0.000 0.230 103 R C 2.417 178.739 176.300 0.036 0.000 1.111 103 R CA 1.270 57.392 56.100 0.036 0.000 0.976 103 R CB -0.159 30.152 30.300 0.020 0.000 0.870 103 R HN 0.413 nan 8.270 nan 0.000 0.445 104 R N -0.810 119.717 120.500 0.044 0.000 2.237 104 R HA -0.011 4.337 4.340 0.012 0.000 0.219 104 R C 0.991 177.331 176.300 0.067 0.000 1.080 104 R CA 0.835 56.968 56.100 0.054 0.000 0.995 104 R CB 0.074 30.417 30.300 0.072 0.000 0.875 104 R HN 0.544 nan 8.270 nan 0.000 0.462 105 G N 1.638 110.481 108.800 0.072 0.000 2.136 105 G HA2 -0.216 3.752 3.960 0.012 0.000 0.242 105 G HA3 -0.216 3.752 3.960 0.012 0.000 0.242 105 G C -0.480 174.467 174.900 0.079 0.000 0.989 105 G CA 0.102 45.240 45.100 0.065 0.000 0.682 105 G HN 0.270 nan 8.290 nan 0.000 0.522 106 D N 0.615 121.083 120.400 0.114 0.000 2.382 106 D HA 0.517 5.164 4.640 0.012 0.000 0.240 106 D C 0.922 177.269 176.300 0.079 0.000 1.146 106 D CA 0.826 54.899 54.000 0.123 0.000 0.897 106 D CB 1.056 41.974 40.800 0.197 0.000 1.197 106 D HN 0.697 nan 8.370 nan 0.000 0.432 107 A N 2.158 125.021 122.820 0.073 0.000 2.409 107 A HA 0.330 4.657 4.320 0.012 0.000 0.262 107 A C -0.134 177.425 177.584 -0.041 0.000 1.113 107 A CA -0.403 51.634 52.037 -0.001 0.000 0.790 107 A CB 0.126 19.179 19.000 0.089 0.000 1.046 107 A HN 0.373 nan 8.150 nan 0.000 0.496 108 I N 2.818 123.266 120.570 -0.204 0.000 2.339 108 I HA 0.390 4.567 4.170 0.012 0.000 0.290 108 I C -0.723 175.093 176.117 -0.502 0.000 0.994 108 I CA -0.394 60.778 61.300 -0.213 0.000 1.191 108 I CB 0.311 38.206 38.000 -0.175 0.000 1.343 108 I HN 0.467 nan 8.210 nan 0.000 0.458 109 F N 5.797 125.608 119.950 -0.233 0.000 2.522 109 F HA 0.570 5.111 4.527 0.023 0.000 0.324 109 F C -0.310 175.239 175.800 -0.419 0.000 1.077 109 F CA -0.597 57.278 58.000 -0.209 0.000 0.944 109 F CB 1.756 40.719 39.000 -0.061 0.000 1.175 109 F HN 0.137 nan 8.300 nan 0.000 0.468 110 F N 1.953 122.056 119.950 0.255 0.000 2.467 110 F HA 0.636 5.171 4.527 0.015 0.000 0.336 110 F C -0.640 175.212 175.800 0.087 0.000 1.123 110 F CA -1.137 56.965 58.000 0.170 0.000 0.964 110 F CB 1.701 40.724 39.000 0.038 0.000 1.136 110 F HN -0.024 nan 8.300 nan 0.000 0.447 111 V N 2.390 122.492 119.914 0.312 0.000 2.349 111 V HA 0.467 4.594 4.120 0.012 0.000 0.284 111 V C -0.207 175.975 176.094 0.147 0.000 1.014 111 V CA -0.503 61.883 62.300 0.143 0.000 0.826 111 V CB 1.502 33.407 31.823 0.136 0.000 1.009 111 V HN 0.814 nan 8.190 nan 0.000 0.431 112 T N 2.879 117.395 114.554 -0.063 0.000 2.885 112 T HA 0.580 4.937 4.350 0.012 0.000 0.285 112 T C 1.060 175.741 174.700 -0.032 0.000 1.019 112 T CA 0.351 62.417 62.100 -0.056 0.000 1.010 112 T CB 1.718 70.451 68.868 -0.225 0.000 1.022 112 T HN 0.782 nan 8.240 nan 0.000 0.466 113 G N 2.862 111.693 108.800 0.052 0.000 3.042 113 G HA2 0.124 4.091 3.960 0.012 0.000 0.212 113 G HA3 0.124 4.091 3.960 0.012 0.000 0.212 113 G C 0.639 175.539 174.900 -0.000 0.000 1.166 113 G CA -0.274 44.858 45.100 0.053 0.000 0.767 113 G HN 0.654 nan 8.290 nan 0.000 0.546 114 R N 0.909 121.408 120.500 -0.001 0.000 2.698 114 R HA 0.151 4.499 4.340 0.012 0.000 0.266 114 R C 0.161 176.193 176.300 -0.447 0.000 1.026 114 R CA 0.029 55.999 56.100 -0.216 0.000 1.102 114 R CB 0.382 30.741 30.300 0.098 0.000 0.978 114 R HN 0.116 nan 8.270 nan 0.000 0.436 115 S N 4.112 119.014 115.700 -1.330 0.000 2.549 115 S HA 0.112 4.590 4.470 0.012 0.000 0.283 115 S C -1.886 172.359 174.600 -0.591 0.000 1.320 115 S CA -0.947 56.679 58.200 -0.956 0.000 1.058 115 S CB 0.655 63.043 63.200 -1.354 0.000 0.882 115 S HN 0.452 nan 8.310 nan 0.000 0.498 116 P HA 0.193 nan 4.420 nan 0.000 0.271 116 P C -0.405 176.613 177.300 -0.470 0.000 1.218 116 P CA -0.292 62.428 63.100 -0.633 0.000 0.780 116 P CB 0.602 32.048 31.700 -0.422 0.000 0.901 117 T N -1.558 112.689 114.554 -0.512 0.000 2.907 117 T HA 0.396 4.754 4.350 0.012 0.000 0.290 117 T C 1.109 175.656 174.700 -0.255 0.000 1.066 117 T CA -0.853 61.067 62.100 -0.300 0.000 1.012 117 T CB 1.664 70.391 68.868 -0.234 0.000 1.184 117 T HN 0.128 nan 8.240 nan 0.000 0.522 118 K N 0.534 120.832 120.400 -0.170 0.000 2.032 118 K HA 0.026 4.353 4.320 0.012 0.000 0.209 118 K C 1.205 177.729 176.600 -0.126 0.000 1.048 118 K CA 1.737 57.946 56.287 -0.130 0.000 0.927 118 K CB -0.273 32.170 32.500 -0.094 0.000 0.712 118 K HN 0.875 nan 8.250 nan 0.000 0.441 119 T N -0.550 113.930 114.554 -0.123 0.000 2.930 119 T HA 0.508 4.865 4.350 0.012 0.000 0.290 119 T C -1.135 173.496 174.700 -0.114 0.000 1.052 119 T CA -1.120 60.920 62.100 -0.101 0.000 1.017 119 T CB 2.123 70.951 68.868 -0.068 0.000 1.137 119 T HN 0.137 nan 8.240 nan 0.000 0.511 120 E N -0.912 119.249 120.200 -0.066 0.000 2.321 120 E HA 0.508 4.865 4.350 0.012 0.000 0.278 120 E C -0.013 176.599 176.600 0.020 0.000 0.902 120 E CA -0.903 55.488 56.400 -0.015 0.000 0.758 120 E CB 1.388 31.111 29.700 0.039 0.000 1.213 120 E HN 0.685 nan 8.360 nan 0.000 0.426 121 T N -1.024 113.545 114.554 0.025 0.000 3.085 121 T HA 0.151 4.508 4.350 0.012 0.000 0.264 121 T C 1.144 175.859 174.700 0.024 0.000 1.019 121 T CA 0.290 62.401 62.100 0.019 0.000 0.910 121 T CB -0.109 68.762 68.868 0.005 0.000 1.059 121 T HN 0.231 nan 8.240 nan 0.000 0.542 122 V N 1.838 121.783 119.914 0.052 0.000 2.427 122 V HA -0.156 3.971 4.120 0.012 0.000 0.248 122 V C 2.889 178.958 176.094 -0.043 0.000 1.051 122 V CA 2.044 64.358 62.300 0.023 0.000 1.048 122 V CB -0.997 30.866 31.823 0.066 0.000 0.666 122 V HN 0.530 nan 8.190 nan 0.000 0.456 123 S N -0.223 115.470 115.700 -0.012 0.000 2.359 123 S HA -0.297 4.180 4.470 0.012 0.000 0.224 123 S C 2.019 176.594 174.600 -0.041 0.000 1.035 123 S CA 2.097 60.276 58.200 -0.035 0.000 1.018 123 S CB -0.347 62.868 63.200 0.025 0.000 0.876 123 S HN 0.630 nan 8.310 nan 0.000 0.448 124 K N 0.723 121.112 120.400 -0.019 0.000 2.026 124 K HA -0.124 4.203 4.320 0.012 0.000 0.208 124 K C 2.116 178.689 176.600 -0.046 0.000 1.048 124 K CA 1.699 57.973 56.287 -0.022 0.000 0.929 124 K CB -0.427 32.066 32.500 -0.012 0.000 0.713 124 K HN 0.280 nan 8.250 nan 0.000 0.439 125 T N 1.919 116.443 114.554 -0.051 0.000 2.699 125 T HA -0.159 4.198 4.350 0.012 0.000 0.268 125 T C 1.782 176.418 174.700 -0.107 0.000 1.036 125 T CA 1.546 63.602 62.100 -0.073 0.000 1.147 125 T CB -0.149 68.690 68.868 -0.047 0.000 0.862 125 T HN 0.169 nan 8.240 nan 0.000 0.446 126 L N 0.521 121.673 121.223 -0.118 0.000 2.027 126 L HA -0.011 4.336 4.340 0.012 0.000 0.206 126 L C 3.062 179.933 176.870 0.003 0.000 1.074 126 L CA 1.154 55.934 54.840 -0.100 0.000 0.745 126 L CB -0.655 41.116 42.059 -0.479 0.000 0.898 126 L HN 0.230 nan 8.230 nan 0.000 0.433 127 A N -0.191 122.615 122.820 -0.022 0.000 1.933 127 A HA -0.214 4.113 4.320 0.012 0.000 0.218 127 A C 1.874 179.444 177.584 -0.024 0.000 1.175 127 A CA 1.957 54.008 52.037 0.023 0.000 0.628 127 A CB -0.444 18.570 19.000 0.023 0.000 0.814 127 A HN 0.343 nan 8.150 nan 0.000 0.444 128 D N 0.049 120.404 120.400 -0.075 0.000 2.091 128 D HA -0.098 4.549 4.640 0.012 0.000 0.199 128 D C 1.663 177.783 176.300 -0.300 0.000 0.980 128 D CA 1.210 55.139 54.000 -0.119 0.000 0.831 128 D CB -0.437 40.309 40.800 -0.090 0.000 0.987 128 D HN 0.311 nan 8.370 nan 0.000 0.460 129 N N -0.164 118.315 118.700 -0.368 0.000 2.166 129 N HA -0.102 4.646 4.740 0.012 0.000 0.186 129 N C 1.041 175.989 175.510 -0.937 0.000 1.019 129 N CA 0.658 53.329 53.050 -0.632 0.000 0.856 129 N CB -0.234 37.816 38.487 -0.728 0.000 0.993 129 N HN 0.178 nan 8.380 nan 0.000 0.426 130 F N -0.652 119.046 119.950 -0.420 0.000 2.653 130 F HA 0.212 4.747 4.527 0.014 0.000 0.304 130 F C 0.043 175.699 175.800 -0.240 0.000 1.092 130 F CA -0.438 57.368 58.000 -0.322 0.000 1.279 130 F CB -0.716 38.192 39.000 -0.154 0.000 1.044 130 F HN 0.050 nan 8.300 nan 0.000 0.564 131 H N -0.633 118.497 119.070 0.100 0.000 2.713 131 H HA -0.185 4.378 4.556 0.012 0.000 0.311 131 H C -0.089 175.288 175.328 0.081 0.000 1.175 131 H CA 0.166 56.254 56.048 0.066 0.000 1.143 131 H CB -2.201 27.589 29.762 0.047 0.000 1.434 131 H HN 0.219 nan 8.280 nan 0.000 0.418 132 I N 1.620 122.275 120.570 0.141 0.000 2.379 132 I HA 0.185 4.363 4.170 0.012 0.000 0.290 132 I C -1.656 174.513 176.117 0.085 0.000 1.063 132 I CA -1.903 59.467 61.300 0.115 0.000 1.351 132 I CB 0.588 38.659 38.000 0.119 0.000 1.410 132 I HN -0.041 nan 8.210 nan 0.000 0.505 133 P HA 0.028 nan 4.420 nan 0.000 0.267 133 P C 0.601 177.922 177.300 0.034 0.000 1.200 133 P CA -0.105 63.026 63.100 0.052 0.000 0.772 133 P CB 0.879 32.606 31.700 0.045 0.000 0.855 134 A N 2.331 125.168 122.820 0.028 0.000 1.948 134 A HA -0.233 4.095 4.320 0.012 0.000 0.220 134 A C 2.273 179.861 177.584 0.006 0.000 1.177 134 A CA 2.557 54.604 52.037 0.017 0.000 0.636 134 A CB -1.812 17.198 19.000 0.017 0.000 0.815 134 A HN 0.567 nan 8.150 nan 0.000 0.449 135 T N -0.273 114.286 114.554 0.010 0.000 2.867 135 T HA -0.098 4.259 4.350 0.012 0.000 0.268 135 T C 1.591 176.285 174.700 -0.010 0.000 1.057 135 T CA 1.618 63.721 62.100 0.005 0.000 1.136 135 T CB -0.517 68.360 68.868 0.014 0.000 0.874 135 T HN 0.645 nan 8.240 nan 0.000 0.466 136 N N 0.063 118.758 118.700 -0.008 0.000 2.392 136 N HA 0.103 4.850 4.740 0.012 0.000 0.177 136 N C 0.513 175.971 175.510 -0.086 0.000 1.066 136 N CA 0.040 53.071 53.050 -0.031 0.000 0.895 136 N CB 0.047 38.538 38.487 0.006 0.000 0.988 136 N HN 0.383 nan 8.380 nan 0.000 0.457 137 M N 1.560 121.128 119.600 -0.053 0.000 2.250 137 M HA 0.189 4.677 4.480 0.012 0.000 0.344 137 M C -0.850 175.374 176.300 -0.127 0.000 1.150 137 M CA 0.048 55.320 55.300 -0.048 0.000 1.147 137 M CB 0.581 33.194 32.600 0.021 0.000 1.498 137 M HN -0.072 nan 8.290 nan 0.000 0.461 138 N N 3.737 122.342 118.700 -0.157 0.000 2.235 138 N HA 0.505 5.253 4.740 0.012 0.000 0.293 138 N C -2.846 172.658 175.510 -0.010 0.000 1.083 138 N CA -1.230 51.710 53.050 -0.183 0.000 0.801 138 N CB 1.766 39.909 38.487 -0.574 0.000 1.559 138 N HN 0.417 nan 8.380 nan 0.000 0.472 139 P HA 0.014 nan 4.420 nan 0.000 0.265 139 P C -0.028 177.325 177.300 0.088 0.000 1.193 139 P CA -0.146 62.994 63.100 0.066 0.000 0.765 139 P CB 0.539 32.275 31.700 0.061 0.000 0.823 140 V N 4.633 124.599 119.914 0.088 0.000 2.720 140 V HA -0.105 4.022 4.120 0.012 0.000 0.307 140 V C 0.952 176.989 176.094 -0.095 0.000 1.071 140 V CA 0.781 63.080 62.300 -0.001 0.000 1.199 140 V CB -0.477 31.249 31.823 -0.163 0.000 0.900 140 V HN 0.359 nan 8.190 nan 0.000 0.494 141 I N 5.421 125.859 120.570 -0.220 0.000 2.331 141 I HA 0.360 4.537 4.170 0.012 0.000 0.292 141 I C -0.449 175.400 176.117 -0.448 0.000 0.998 141 I CA -0.035 61.028 61.300 -0.395 0.000 1.267 141 I CB 0.954 38.558 38.000 -0.659 0.000 1.386 141 I HN 0.429 nan 8.210 nan 0.000 0.476 142 F N 5.669 125.463 119.950 -0.261 0.000 2.361 142 F HA 0.577 5.109 4.527 0.008 0.000 0.364 142 F C 0.636 176.375 175.800 -0.102 0.000 1.120 142 F CA -0.491 57.420 58.000 -0.148 0.000 1.102 142 F CB 1.068 39.992 39.000 -0.126 0.000 1.183 142 F HN 0.427 nan 8.300 nan 0.000 0.476 143 A N 2.638 125.494 122.820 0.061 0.000 2.320 143 A HA 0.973 5.300 4.320 0.012 0.000 0.334 143 A C 0.178 177.848 177.584 0.144 0.000 1.147 143 A CA 0.055 52.204 52.037 0.186 0.000 0.820 143 A CB 1.187 20.301 19.000 0.191 0.000 1.218 143 A HN 0.974 nan 8.150 nan 0.000 0.482 144 G N 0.067 108.957 108.800 0.149 0.000 2.360 144 G HA2 0.404 4.371 3.960 0.012 0.000 0.276 144 G HA3 0.404 4.371 3.960 0.012 0.000 0.276 144 G C -1.073 173.863 174.900 0.061 0.000 1.256 144 G CA 0.272 45.420 45.100 0.081 0.000 0.890 144 G HN 0.897 nan 8.290 nan 0.000 0.486 145 D N -0.313 120.108 120.400 0.036 0.000 2.479 145 D HA 0.217 4.864 4.640 0.012 0.000 0.218 145 D C 0.496 176.805 176.300 0.014 0.000 1.177 145 D CA -0.179 53.834 54.000 0.021 0.000 0.830 145 D CB 0.345 41.155 40.800 0.016 0.000 1.014 145 D HN 0.412 nan 8.370 nan 0.000 0.503 146 K N 1.139 121.548 120.400 0.014 0.000 2.258 146 K HA 0.267 4.595 4.320 0.012 0.000 0.264 146 K C -2.360 174.244 176.600 0.007 0.000 1.007 146 K CA -1.558 54.732 56.287 0.005 0.000 0.941 146 K CB 0.146 32.642 32.500 -0.008 0.000 0.966 146 K HN -0.031 nan 8.250 nan 0.000 0.480 147 P HA -0.119 nan 4.420 nan 0.000 0.261 147 P C 0.512 177.815 177.300 0.005 0.000 1.173 147 P CA 1.138 64.238 63.100 -0.001 0.000 0.760 147 P CB 0.361 32.059 31.700 -0.004 0.000 0.783 148 G N 1.396 110.198 108.800 0.004 0.000 2.184 148 G HA2 -0.262 3.705 3.960 0.012 0.000 0.264 148 G HA3 -0.262 3.705 3.960 0.012 0.000 0.264 148 G C 0.219 175.145 174.900 0.043 0.000 0.975 148 G CA -0.184 44.925 45.100 0.014 0.000 0.642 148 G HN 0.576 nan 8.290 nan 0.000 0.536 149 Q N -0.112 119.719 119.800 0.052 0.000 2.256 149 Q HA 0.532 4.879 4.340 0.012 0.000 0.232 149 Q C 0.038 176.077 176.000 0.066 0.000 0.965 149 Q CA -0.340 55.532 55.803 0.114 0.000 0.908 149 Q CB 0.717 29.520 28.738 0.108 0.000 1.209 149 Q HN 0.513 nan 8.270 nan 0.000 0.489 150 N N -0.580 118.195 118.700 0.126 0.000 2.362 150 N HA 0.307 5.055 4.740 0.012 0.000 0.299 150 N C -0.870 174.685 175.510 0.076 0.000 1.170 150 N CA -0.530 52.465 53.050 -0.092 0.000 0.825 150 N CB 1.583 39.686 38.487 -0.639 0.000 1.299 150 N HN 0.533 nan 8.380 nan 0.000 0.502 151 T N -1.622 112.918 114.554 -0.022 0.000 2.813 151 T HA 0.144 4.501 4.350 0.012 0.000 0.297 151 T C 1.102 175.863 174.700 0.101 0.000 1.036 151 T CA -0.308 61.815 62.100 0.038 0.000 1.044 151 T CB 0.948 69.799 68.868 -0.029 0.000 0.993 151 T HN 0.364 nan 8.240 nan 0.000 0.535 152 K N 0.607 121.052 120.400 0.076 0.000 2.089 152 K HA -0.151 4.176 4.320 0.012 0.000 0.210 152 K C 2.729 179.261 176.600 -0.113 0.000 1.048 152 K CA 1.717 58.003 56.287 -0.002 0.000 0.926 152 K CB -0.558 31.890 32.500 -0.087 0.000 0.714 152 K HN 0.568 nan 8.250 nan 0.000 0.448 153 S N 1.149 116.770 115.700 -0.133 0.000 2.365 153 S HA -0.210 4.267 4.470 0.012 0.000 0.225 153 S C 1.956 176.455 174.600 -0.168 0.000 1.039 153 S CA 1.414 59.514 58.200 -0.166 0.000 1.033 153 S CB -0.151 62.967 63.200 -0.137 0.000 0.887 153 S HN 0.336 nan 8.310 nan 0.000 0.447 154 Q N -0.876 118.814 119.800 -0.183 0.000 2.124 154 Q HA -0.137 4.210 4.340 0.012 0.000 0.202 154 Q C 1.979 177.783 176.000 -0.327 0.000 0.977 154 Q CA 1.525 57.160 55.803 -0.280 0.000 0.850 154 Q CB -0.217 28.299 28.738 -0.370 0.000 0.901 154 Q HN 0.657 nan 8.270 nan 0.000 0.429 155 W N 0.726 121.927 121.300 -0.165 0.000 2.381 155 W HA -0.116 4.529 4.660 -0.024 0.000 0.301 155 W C 1.893 178.252 176.519 -0.267 0.000 1.205 155 W CA 0.446 57.678 57.345 -0.188 0.000 1.285 155 W CB -0.125 29.238 29.460 -0.162 0.000 1.133 155 W HN 0.102 nan 8.180 nan 0.000 0.521 156 L N -0.181 120.988 121.223 -0.091 0.000 2.046 156 L HA -0.266 4.081 4.340 0.012 0.000 0.208 156 L C 2.525 179.286 176.870 -0.181 0.000 1.077 156 L CA 1.493 56.205 54.840 -0.214 0.000 0.747 156 L CB -1.145 40.727 42.059 -0.311 0.000 0.896 156 L HN 0.032 nan 8.230 nan 0.000 0.432 157 Q N 0.618 120.318 119.800 -0.166 0.000 2.050 157 Q HA -0.269 4.079 4.340 0.012 0.000 0.202 157 Q C 1.763 177.677 176.000 -0.143 0.000 0.980 157 Q CA 2.266 57.979 55.803 -0.151 0.000 0.840 157 Q CB -0.182 28.463 28.738 -0.155 0.000 0.898 157 Q HN 0.420 nan 8.270 nan 0.000 0.424 158 D N -0.750 119.558 120.400 -0.154 0.000 2.117 158 D HA -0.147 4.500 4.640 0.012 0.000 0.197 158 D C 0.877 177.120 176.300 -0.095 0.000 0.987 158 D CA 1.146 55.070 54.000 -0.128 0.000 0.829 158 D CB 0.123 40.821 40.800 -0.170 0.000 0.961 158 D HN 0.056 nan 8.370 nan 0.000 0.460 159 K N 0.385 120.691 120.400 -0.156 0.000 2.417 159 K HA 0.037 4.364 4.320 0.012 0.000 0.196 159 K C 0.438 176.889 176.600 -0.249 0.000 1.023 159 K CA -0.089 56.014 56.287 -0.308 0.000 1.122 159 K CB -0.406 31.593 32.500 -0.835 0.000 0.850 159 K HN 0.109 nan 8.250 nan 0.000 0.521 160 N N 1.563 120.167 118.700 -0.161 0.000 2.707 160 N HA -0.214 4.533 4.740 0.012 0.000 0.253 160 N C -0.890 174.548 175.510 -0.120 0.000 0.998 160 N CA 0.274 53.256 53.050 -0.114 0.000 0.751 160 N CB -1.585 36.864 38.487 -0.063 0.000 0.920 160 N HN 0.296 nan 8.380 nan 0.000 0.539 161 I N 1.047 121.513 120.570 -0.173 0.000 2.517 161 I HA 0.010 4.187 4.170 0.012 0.000 0.285 161 I C 1.625 177.678 176.117 -0.108 0.000 1.106 161 I CA -0.335 60.879 61.300 -0.142 0.000 1.402 161 I CB 0.690 38.582 38.000 -0.180 0.000 1.399 161 I HN 0.082 nan 8.210 nan 0.000 0.535 162 R N 6.280 126.731 120.500 -0.081 0.000 2.254 162 R HA 0.377 4.724 4.340 0.012 0.000 0.195 162 R C -0.007 176.229 176.300 -0.106 0.000 0.957 162 R CA 0.510 56.564 56.100 -0.077 0.000 1.024 162 R CB -0.034 30.240 30.300 -0.044 0.000 0.952 162 R HN 0.508 nan 8.270 nan 0.000 0.484 163 I N 0.226 120.706 120.570 -0.149 0.000 2.571 163 I HA 0.276 4.453 4.170 0.012 0.000 0.289 163 I C -1.364 174.567 176.117 -0.312 0.000 1.115 163 I CA -0.975 60.159 61.300 -0.278 0.000 1.045 163 I CB 2.437 40.223 38.000 -0.357 0.000 1.238 163 I HN -0.241 nan 8.210 nan 0.000 0.424 164 F N 6.642 126.282 119.950 -0.517 0.000 2.493 164 F HA 0.583 5.120 4.527 0.017 0.000 0.329 164 F C -1.319 174.169 175.800 -0.520 0.000 1.126 164 F CA -0.758 56.973 58.000 -0.449 0.000 0.937 164 F CB 1.159 40.014 39.000 -0.241 0.000 1.146 164 F HN 0.203 nan 8.300 nan 0.000 0.442 165 Y N 3.397 123.180 120.300 -0.862 0.000 2.360 165 Y HA 0.717 5.274 4.550 0.011 0.000 0.337 165 Y C 0.572 176.079 175.900 -0.654 0.000 1.039 165 Y CA -0.679 57.058 58.100 -0.604 0.000 1.109 165 Y CB 1.948 40.080 38.460 -0.547 0.000 1.201 165 Y HN 0.772 nan 8.280 nan 0.000 0.458 166 G N 1.125 109.828 108.800 -0.162 0.000 2.632 166 G HA2 0.237 4.204 3.960 0.012 0.000 0.292 166 G HA3 0.237 4.204 3.960 0.012 0.000 0.292 166 G C -0.747 174.177 174.900 0.041 0.000 1.465 166 G CA -0.741 44.304 45.100 -0.092 0.000 0.824 166 G HN 0.548 nan 8.290 nan 0.000 0.509 167 D N -0.845 119.605 120.400 0.082 0.000 2.355 167 D HA 0.083 4.730 4.640 0.012 0.000 0.206 167 D C 0.843 177.196 176.300 0.088 0.000 1.010 167 D CA 0.273 54.329 54.000 0.094 0.000 0.875 167 D CB 0.391 41.259 40.800 0.114 0.000 0.966 167 D HN 0.190 nan 8.370 nan 0.000 0.512 168 S N 0.883 116.649 115.700 0.110 0.000 2.646 168 S HA 0.116 4.593 4.470 0.012 0.000 0.276 168 S C 0.487 175.174 174.600 0.145 0.000 1.222 168 S CA -0.625 57.639 58.200 0.107 0.000 1.014 168 S CB 1.920 65.204 63.200 0.140 0.000 0.991 168 S HN -0.021 nan 8.310 nan 0.000 0.533 169 D N 2.229 122.733 120.400 0.173 0.000 2.133 169 D HA -0.163 4.484 4.640 0.012 0.000 0.195 169 D C 1.691 178.074 176.300 0.139 0.000 0.997 169 D CA 1.621 55.804 54.000 0.306 0.000 0.840 169 D CB -0.485 40.552 40.800 0.396 0.000 0.947 169 D HN 0.724 nan 8.370 nan 0.000 0.452 170 N N 0.543 119.310 118.700 0.112 0.000 2.381 170 N HA -0.140 4.607 4.740 0.012 0.000 0.182 170 N C 0.948 176.510 175.510 0.088 0.000 1.025 170 N CA 1.102 54.193 53.050 0.067 0.000 0.888 170 N CB -0.181 38.359 38.487 0.090 0.000 0.965 170 N HN 0.087 nan 8.380 nan 0.000 0.438 171 D N 0.564 121.066 120.400 0.170 0.000 2.123 171 D HA -0.047 4.600 4.640 0.012 0.000 0.200 171 D C 1.859 178.296 176.300 0.228 0.000 0.976 171 D CA 0.700 54.890 54.000 0.317 0.000 0.831 171 D CB 0.009 40.996 40.800 0.312 0.000 0.974 171 D HN 0.264 nan 8.370 nan 0.000 0.469 172 I N 1.580 122.209 120.570 0.099 0.000 2.202 172 I HA -0.181 3.996 4.170 0.012 0.000 0.242 172 I C 2.698 178.736 176.117 -0.131 0.000 1.091 172 I CA 1.306 62.611 61.300 0.007 0.000 1.368 172 I CB -1.795 36.235 38.000 0.049 0.000 1.058 172 I HN 0.071 nan 8.210 nan 0.000 0.410 173 T N 0.020 114.428 114.554 -0.243 0.000 2.821 173 T HA -0.051 4.307 4.350 0.012 0.000 0.267 173 T C 2.116 176.712 174.700 -0.174 0.000 1.046 173 T CA 1.198 63.119 62.100 -0.297 0.000 1.139 173 T CB -0.632 68.016 68.868 -0.365 0.000 0.871 173 T HN 0.271 nan 8.240 nan 0.000 0.454 174 A N 2.294 125.041 122.820 -0.122 0.000 1.892 174 A HA 0.132 4.459 4.320 0.012 0.000 0.218 174 A C 2.874 180.354 177.584 -0.173 0.000 1.188 174 A CA 2.486 54.435 52.037 -0.147 0.000 0.631 174 A CB -1.558 17.334 19.000 -0.180 0.000 0.822 174 A HN 0.821 nan 8.150 nan 0.000 0.447 175 A N -0.684 122.054 122.820 -0.136 0.000 1.877 175 A HA -0.153 4.174 4.320 0.012 0.000 0.216 175 A C 2.248 179.763 177.584 -0.115 0.000 1.186 175 A CA 1.467 53.431 52.037 -0.121 0.000 0.620 175 A CB -0.502 18.478 19.000 -0.032 0.000 0.822 175 A HN 0.467 nan 8.150 nan 0.000 0.443 176 R N 0.004 120.434 120.500 -0.116 0.000 2.083 176 R HA -0.161 4.186 4.340 0.012 0.000 0.237 176 R C 1.559 177.792 176.300 -0.111 0.000 1.137 176 R CA 1.695 57.726 56.100 -0.115 0.000 0.951 176 R CB -0.960 29.252 30.300 -0.147 0.000 0.851 176 R HN 0.498 nan 8.270 nan 0.000 0.434 177 D N 0.172 120.498 120.400 -0.124 0.000 2.190 177 D HA -0.128 4.519 4.640 0.012 0.000 0.200 177 D C 1.621 177.860 176.300 -0.103 0.000 0.992 177 D CA 1.403 55.337 54.000 -0.111 0.000 0.854 177 D CB 0.083 40.813 40.800 -0.116 0.000 0.936 177 D HN 0.293 nan 8.370 nan 0.000 0.462 178 V N -4.471 115.377 119.914 -0.111 0.000 3.319 178 V HA 0.564 4.692 4.120 0.012 0.000 0.317 178 V C 1.183 177.221 176.094 -0.093 0.000 1.411 178 V CA 0.394 62.630 62.300 -0.106 0.000 1.112 178 V CB 0.219 31.966 31.823 -0.125 0.000 1.031 178 V HN 0.166 nan 8.190 nan 0.000 0.448 179 G N 0.290 109.039 108.800 -0.086 0.000 2.147 179 G HA2 -0.052 3.915 3.960 0.012 0.000 0.244 179 G HA3 -0.052 3.915 3.960 0.012 0.000 0.244 179 G C 0.368 175.224 174.900 -0.074 0.000 1.005 179 G CA 0.432 45.489 45.100 -0.072 0.000 0.713 179 G HN 1.679 nan 8.290 nan 0.000 0.515 180 A N -0.604 122.163 122.820 -0.088 0.000 2.257 180 A HA 0.819 5.146 4.320 0.012 0.000 0.289 180 A C 0.759 178.292 177.584 -0.085 0.000 1.095 180 A CA 0.029 52.012 52.037 -0.090 0.000 0.836 180 A CB 0.482 19.419 19.000 -0.106 0.000 1.111 180 A HN 0.731 nan 8.150 nan 0.000 0.497 181 R N 0.607 121.048 120.500 -0.098 0.000 2.220 181 R HA 0.372 4.719 4.340 0.012 0.000 0.340 181 R C 0.227 176.439 176.300 -0.147 0.000 1.076 181 R CA 0.252 56.285 56.100 -0.111 0.000 0.920 181 R CB 0.075 30.303 30.300 -0.121 0.000 1.062 181 R HN 0.796 nan 8.270 nan 0.000 0.469 182 G N 5.721 114.458 108.800 -0.105 0.000 2.333 182 G HA2 0.389 4.356 3.960 0.012 0.000 0.290 182 G HA3 0.389 4.356 3.960 0.012 0.000 0.290 182 G C -0.287 174.537 174.900 -0.125 0.000 1.150 182 G CA -0.541 44.505 45.100 -0.089 0.000 0.895 182 G HN 0.580 nan 8.290 nan 0.000 0.444 183 I N 1.930 122.376 120.570 -0.208 0.000 2.436 183 I HA 0.356 4.534 4.170 0.012 0.000 0.289 183 I C 0.133 176.238 176.117 -0.020 0.000 1.010 183 I CA -1.036 60.180 61.300 -0.141 0.000 1.098 183 I CB 2.200 40.081 38.000 -0.198 0.000 1.266 183 I HN 0.383 nan 8.210 nan 0.000 0.434 184 R N 5.847 126.356 120.500 0.014 0.000 2.404 184 R HA 0.651 4.998 4.340 0.012 0.000 0.291 184 R C -1.291 175.061 176.300 0.087 0.000 1.025 184 R CA -0.031 56.094 56.100 0.042 0.000 0.991 184 R CB 0.870 31.176 30.300 0.009 0.000 1.053 184 R HN 0.573 nan 8.270 nan 0.000 0.479 185 I N 4.643 125.272 120.570 0.099 0.000 2.474 185 I HA 0.264 4.442 4.170 0.012 0.000 0.294 185 I C -0.410 175.777 176.117 0.116 0.000 1.005 185 I CA -0.802 60.568 61.300 0.116 0.000 1.113 185 I CB 1.785 39.853 38.000 0.114 0.000 1.289 185 I HN 0.477 nan 8.210 nan 0.000 0.436 186 L N 5.956 127.262 121.223 0.139 0.000 2.455 186 L HA 0.220 4.567 4.340 0.012 0.000 0.272 186 L C 0.679 177.633 176.870 0.139 0.000 1.174 186 L CA 0.055 54.982 54.840 0.145 0.000 0.869 186 L CB 0.059 42.227 42.059 0.181 0.000 1.130 186 L HN 0.556 nan 8.230 nan 0.000 0.474 187 R N 3.241 123.818 120.500 0.128 0.000 2.347 187 R HA 0.394 4.742 4.340 0.012 0.000 0.304 187 R C -0.036 176.362 176.300 0.163 0.000 1.072 187 R CA -0.455 55.735 56.100 0.151 0.000 0.980 187 R CB 0.825 31.192 30.300 0.112 0.000 0.986 187 R HN 0.746 nan 8.270 nan 0.000 0.448 188 A N 2.960 125.907 122.820 0.213 0.000 2.520 188 A HA 0.019 4.347 4.320 0.012 0.000 0.235 188 A C 1.254 178.936 177.584 0.164 0.000 1.065 188 A CA 0.413 52.555 52.037 0.175 0.000 0.764 188 A CB 0.325 19.407 19.000 0.137 0.000 1.002 188 A HN 1.016 nan 8.150 nan 0.000 0.502 189 S N 1.211 116.971 115.700 0.100 0.000 2.447 189 S HA -0.166 4.311 4.470 0.012 0.000 0.233 189 S C 1.033 175.689 174.600 0.094 0.000 1.006 189 S CA 1.115 59.365 58.200 0.082 0.000 0.957 189 S CB -0.451 62.778 63.200 0.047 0.000 0.773 189 S HN 0.928 nan 8.310 nan 0.000 0.507 190 N N 1.419 120.185 118.700 0.111 0.000 2.322 190 N HA 0.138 4.885 4.740 0.012 0.000 0.194 190 N C 0.195 175.922 175.510 0.362 0.000 1.126 190 N CA 0.139 53.276 53.050 0.146 0.000 0.845 190 N CB -0.395 38.115 38.487 0.040 0.000 0.976 190 N HN 0.299 nan 8.380 nan 0.000 0.475 191 S N 0.302 116.265 115.700 0.437 0.000 2.563 191 S HA 0.036 4.514 4.470 0.012 0.000 0.284 191 S C 1.330 176.038 174.600 0.180 0.000 1.331 191 S CA 0.287 58.685 58.200 0.330 0.000 1.047 191 S CB 0.358 63.723 63.200 0.276 0.000 0.859 191 S HN 0.534 nan 8.310 nan 0.000 0.514 192 T N 2.277 116.907 114.554 0.126 0.000 3.107 192 T HA 0.093 4.450 4.350 0.012 0.000 0.249 192 T C 0.357 175.194 174.700 0.229 0.000 1.096 192 T CA 0.016 62.214 62.100 0.164 0.000 1.012 192 T CB -0.239 68.759 68.868 0.215 0.000 0.977 192 T HN 0.583 nan 8.240 nan 0.000 0.527 193 Y N 3.246 123.567 120.300 0.035 0.000 2.556 193 Y HA 0.486 5.042 4.550 0.011 0.000 0.352 193 Y C -0.242 175.689 175.900 0.051 0.000 1.006 193 Y CA -1.869 56.245 58.100 0.024 0.000 1.277 193 Y CB -0.199 38.237 38.460 -0.039 0.000 1.136 193 Y HN -0.003 nan 8.280 nan 0.000 0.523 194 K N 6.049 126.559 120.400 0.183 0.000 2.385 194 K HA 0.522 4.850 4.320 0.012 0.000 0.248 194 K C -2.367 174.250 176.600 0.027 0.000 0.955 194 K CA -1.703 54.618 56.287 0.057 0.000 0.816 194 K CB 1.356 33.907 32.500 0.085 0.000 1.250 194 K HN 0.491 nan 8.250 nan 0.000 0.434 195 P HA 0.330 nan 4.420 nan 0.000 0.276 195 P C -0.204 177.054 177.300 -0.070 0.000 1.244 195 P CA -0.644 62.444 63.100 -0.021 0.000 0.801 195 P CB 0.567 32.262 31.700 -0.010 0.000 1.006 196 L N 2.070 123.273 121.223 -0.033 0.000 2.525 196 L HA 0.100 4.447 4.340 0.012 0.000 0.278 196 L C -1.680 175.160 176.870 -0.050 0.000 1.218 196 L CA -1.360 53.461 54.840 -0.033 0.000 0.878 196 L CB -0.707 41.360 42.059 0.014 0.000 1.127 196 L HN 0.327 nan 8.230 nan 0.000 0.492 197 P HA 0.080 nan 4.420 nan 0.000 0.274 197 P C -0.985 176.292 177.300 -0.038 0.000 1.246 197 P CA -0.530 62.540 63.100 -0.051 0.000 0.795 197 P CB 0.441 32.120 31.700 -0.035 0.000 1.006 198 Q N 0.633 120.393 119.800 -0.066 0.000 2.553 198 Q HA 0.372 4.720 4.340 0.012 0.000 0.221 198 Q C -0.185 175.748 176.000 -0.111 0.000 1.219 198 Q CA -0.275 55.475 55.803 -0.088 0.000 0.955 198 Q CB 0.203 28.866 28.738 -0.125 0.000 1.399 198 Q HN 0.476 nan 8.270 nan 0.000 0.551 199 A N 0.870 123.648 122.820 -0.071 0.000 2.545 199 A HA 0.384 4.711 4.320 0.012 0.000 0.253 199 A C 1.299 178.774 177.584 -0.182 0.000 1.074 199 A CA 0.985 52.967 52.037 -0.091 0.000 0.760 199 A CB -0.217 18.749 19.000 -0.056 0.000 1.005 199 A HN 0.927 nan 8.150 nan 0.000 0.506 200 G N 0.938 109.635 108.800 -0.171 0.000 2.176 200 G HA2 0.046 4.013 3.960 0.012 0.000 0.232 200 G HA3 0.046 4.013 3.960 0.012 0.000 0.232 200 G C 1.065 175.842 174.900 -0.205 0.000 0.986 200 G CA 0.772 45.752 45.100 -0.202 0.000 0.643 200 G HN 2.002 nan 8.290 nan 0.000 0.522 201 A N -0.538 122.093 122.820 -0.314 0.000 2.178 201 A HA 0.421 4.749 4.320 0.012 0.000 0.218 201 A C 1.454 178.608 177.584 -0.717 0.000 1.157 201 A CA 1.819 53.522 52.037 -0.557 0.000 0.689 201 A CB -0.418 18.122 19.000 -0.767 0.000 0.787 201 A HN 0.813 nan 8.150 nan 0.000 0.465 202 F N -1.369 118.554 119.950 -0.044 0.000 2.698 202 F HA 0.415 4.951 4.527 0.015 0.000 0.304 202 F C 1.627 177.406 175.800 -0.034 0.000 1.108 202 F CA -0.114 57.866 58.000 -0.033 0.000 1.263 202 F CB -0.011 38.973 39.000 -0.028 0.000 1.013 202 F HN 0.244 nan 8.300 nan 0.000 0.532 203 G N 0.671 109.497 108.800 0.043 0.000 2.166 203 G HA2 -0.302 3.665 3.960 0.012 0.000 0.260 203 G HA3 -0.302 3.665 3.960 0.012 0.000 0.260 203 G C 0.399 175.328 174.900 0.048 0.000 0.986 203 G CA 0.514 45.632 45.100 0.030 0.000 0.683 203 G HN 0.439 nan 8.290 nan 0.000 0.527 204 E N 0.987 121.216 120.200 0.048 0.000 2.392 204 E HA 0.300 4.657 4.350 0.012 0.000 0.256 204 E C 0.127 176.685 176.600 -0.070 0.000 1.145 204 E CA -0.337 56.070 56.400 0.012 0.000 0.929 204 E CB 0.761 30.484 29.700 0.038 0.000 0.998 204 E HN 0.506 nan 8.360 nan 0.000 0.442 205 E N 0.208 120.324 120.200 -0.139 0.000 2.384 205 E HA 0.221 4.578 4.350 0.012 0.000 0.266 205 E C -0.691 175.807 176.600 -0.169 0.000 1.012 205 E CA -0.210 56.029 56.400 -0.269 0.000 0.901 205 E CB 1.196 30.708 29.700 -0.314 0.000 0.967 205 E HN 0.259 nan 8.360 nan 0.000 0.435 206 V N 4.678 124.471 119.914 -0.201 0.000 2.487 206 V HA 0.273 4.400 4.120 0.012 0.000 0.298 206 V C 0.072 176.245 176.094 0.131 0.000 1.028 206 V CA -0.758 61.463 62.300 -0.133 0.000 0.860 206 V CB 1.288 32.822 31.823 -0.482 0.000 0.991 206 V HN 0.561 nan 8.190 nan 0.000 0.427 207 I N 4.984 125.667 120.570 0.189 0.000 2.533 207 I HA 0.134 4.312 4.170 0.012 0.000 0.284 207 I C 0.607 176.932 176.117 0.347 0.000 1.109 207 I CA -0.215 61.227 61.300 0.236 0.000 1.412 207 I CB 1.147 39.233 38.000 0.142 0.000 1.396 207 I HN 0.593 nan 8.210 nan 0.000 0.543 208 V N 4.666 124.744 119.914 0.274 0.000 2.763 208 V HA 0.079 4.206 4.120 0.012 0.000 0.306 208 V C 0.839 176.912 176.094 -0.035 0.000 1.059 208 V CA -0.639 61.683 62.300 0.037 0.000 1.138 208 V CB 0.453 32.214 31.823 -0.103 0.000 0.940 208 V HN 1.020 nan 8.190 nan 0.000 0.489 209 N N 1.874 120.513 118.700 -0.102 0.000 2.725 209 N HA -0.187 4.560 4.740 0.012 0.000 0.249 209 N C 0.915 176.288 175.510 -0.227 0.000 1.103 209 N CA 1.342 54.323 53.050 -0.116 0.000 0.707 209 N CB -1.774 36.642 38.487 -0.120 0.000 1.043 209 N HN 1.289 nan 8.380 nan 0.000 0.553 210 S N -0.890 114.772 115.700 -0.064 0.000 2.577 210 S HA 0.009 4.486 4.470 0.012 0.000 0.219 210 S C 1.403 175.999 174.600 -0.007 0.000 0.962 210 S CA -0.012 58.151 58.200 -0.063 0.000 0.921 210 S CB 0.342 63.571 63.200 0.048 0.000 0.789 210 S HN 0.410 nan 8.310 nan 0.000 0.497 211 E N 1.368 121.596 120.200 0.046 0.000 2.418 211 E HA -0.056 4.301 4.350 0.012 0.000 0.197 211 E C 0.368 177.079 176.600 0.185 0.000 1.026 211 E CA 0.252 56.734 56.400 0.136 0.000 0.862 211 E CB -0.575 29.226 29.700 0.168 0.000 0.799 211 E HN 0.876 nan 8.360 nan 0.000 0.518 212 Y N 0.000 120.321 120.300 0.034 0.000 2.660 212 Y HA 0.000 4.558 4.550 0.013 0.000 0.201 212 Y CA 0.000 58.111 58.100 0.017 0.000 1.940 212 Y CB 0.000 38.447 38.460 -0.021 0.000 1.050 212 Y HN 0.000 nan 8.280 nan 0.000 0.758