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 1s8c_1_A DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.303 177.300 0.004 0.000 1.155 10 P CA 0.000 63.105 63.100 0.008 0.000 0.800 10 P CB 0.000 31.707 31.700 0.012 0.000 0.726 11 Q N 1.666 121.466 119.800 0.001 0.000 2.686 11 Q HA -0.272 4.066 4.340 -0.003 0.000 0.458 11 Q C 0.016 176.012 176.000 -0.008 0.000 0.801 11 Q CA 2.676 58.478 55.803 -0.003 0.000 1.005 11 Q CB -1.425 27.311 28.738 -0.003 0.000 1.537 11 Q HN 0.683 nan 8.270 nan 0.000 1.090 12 D N 0.928 121.323 120.400 -0.008 0.000 2.533 12 D HA -0.027 4.611 4.640 -0.003 0.000 0.236 12 D C 1.461 177.747 176.300 -0.023 0.000 1.137 12 D CA 0.509 54.499 54.000 -0.017 0.000 0.867 12 D CB 0.054 40.846 40.800 -0.013 0.000 1.170 12 D HN 0.405 nan 8.370 nan 0.000 0.474 13 L N 2.557 123.755 121.223 -0.041 0.000 2.043 13 L HA -0.298 4.040 4.340 -0.003 0.000 0.212 13 L C 2.191 179.020 176.870 -0.069 0.000 1.075 13 L CA 1.871 56.678 54.840 -0.055 0.000 0.752 13 L CB -0.333 41.677 42.059 -0.081 0.000 0.891 13 L HN 0.464 nan 8.230 nan 0.000 0.432 14 S N -1.019 114.625 115.700 -0.095 0.000 2.370 14 S HA -0.204 4.264 4.470 -0.003 0.000 0.226 14 S C 1.707 176.326 174.600 0.032 0.000 1.033 14 S CA 1.137 59.287 58.200 -0.083 0.000 1.011 14 S CB -0.404 62.767 63.200 -0.048 0.000 0.852 14 S HN 0.456 nan 8.310 nan 0.000 0.457 15 E N 1.937 122.151 120.200 0.025 0.000 2.106 15 E HA 0.075 4.423 4.350 -0.003 0.000 0.192 15 E C 2.452 179.077 176.600 0.040 0.000 0.984 15 E CA 1.125 57.550 56.400 0.041 0.000 0.806 15 E CB -0.719 28.997 29.700 0.026 0.000 0.750 15 E HN 0.678 nan 8.360 nan 0.000 0.458 16 A N 1.025 123.860 122.820 0.025 0.000 1.930 16 A HA -0.106 4.212 4.320 -0.003 0.000 0.217 16 A C 2.351 179.962 177.584 0.045 0.000 1.175 16 A CA 0.887 52.939 52.037 0.026 0.000 0.627 16 A CB -0.568 18.439 19.000 0.013 0.000 0.815 16 A HN 0.156 nan 8.150 nan 0.000 0.443 17 L N -0.751 120.509 121.223 0.062 0.000 2.027 17 L HA -0.155 4.183 4.340 -0.003 0.000 0.206 17 L C 2.598 179.552 176.870 0.140 0.000 1.074 17 L CA 1.807 56.716 54.840 0.114 0.000 0.745 17 L CB -0.388 41.767 42.059 0.159 0.000 0.898 17 L HN 0.411 nan 8.230 nan 0.000 0.433 18 K N 0.213 120.702 120.400 0.148 0.000 2.103 18 K HA -0.262 4.056 4.320 -0.003 0.000 0.207 18 K C 2.071 178.717 176.600 0.077 0.000 1.048 18 K CA 1.762 58.134 56.287 0.141 0.000 0.930 18 K CB 0.038 32.619 32.500 0.134 0.000 0.716 18 K HN 0.298 nan 8.250 nan 0.000 0.444 19 E N -0.445 119.788 120.200 0.055 0.000 2.051 19 E HA -0.119 4.229 4.350 -0.003 0.000 0.189 19 E C 1.786 178.395 176.600 0.016 0.000 0.979 19 E CA 0.828 57.245 56.400 0.029 0.000 0.803 19 E CB -0.085 29.629 29.700 0.024 0.000 0.761 19 E HN 0.397 nan 8.360 nan 0.000 0.451 20 A N 0.466 123.300 122.820 0.023 0.000 1.969 20 A HA -0.124 4.194 4.320 -0.003 0.000 0.218 20 A C 2.229 179.807 177.584 -0.009 0.000 1.169 20 A CA 1.897 53.941 52.037 0.012 0.000 0.635 20 A CB -0.653 18.362 19.000 0.025 0.000 0.810 20 A HN 0.435 nan 8.150 nan 0.000 0.445 21 T N -3.295 111.247 114.554 -0.020 0.000 3.163 21 T HA 0.194 4.542 4.350 -0.003 0.000 0.252 21 T C 1.367 175.946 174.700 -0.202 0.000 1.056 21 T CA 0.584 62.601 62.100 -0.138 0.000 0.947 21 T CB 0.079 68.841 68.868 -0.176 0.000 1.016 21 T HN 0.465 nan 8.240 nan 0.000 0.554 22 K N 1.203 121.553 120.400 -0.084 0.000 2.032 22 K HA -0.220 4.098 4.320 -0.003 0.000 0.209 22 K C 2.232 178.781 176.600 -0.086 0.000 1.048 22 K CA 1.840 58.088 56.287 -0.065 0.000 0.927 22 K CB -0.100 32.380 32.500 -0.033 0.000 0.712 22 K HN 0.332 nan 8.250 nan 0.000 0.441 23 E N 0.457 120.611 120.200 -0.076 0.000 2.028 23 E HA -0.145 4.202 4.350 -0.003 0.000 0.191 23 E C 1.846 178.403 176.600 -0.073 0.000 0.988 23 E CA 1.842 58.207 56.400 -0.058 0.000 0.799 23 E CB -0.219 29.459 29.700 -0.035 0.000 0.755 23 E HN 0.240 nan 8.360 nan 0.000 0.447 24 V N -1.037 118.803 119.914 -0.123 0.000 2.490 24 V HA -0.225 3.893 4.120 -0.003 0.000 0.250 24 V C 2.430 178.404 176.094 -0.201 0.000 1.061 24 V CA 2.353 64.578 62.300 -0.127 0.000 1.064 24 V CB -1.066 30.684 31.823 -0.122 0.000 0.670 24 V HN 0.400 nan 8.190 nan 0.000 0.461 25 H N 0.839 119.559 119.070 -0.584 0.000 2.326 25 H HA -0.124 4.430 4.556 -0.003 0.000 0.301 25 H C 2.457 177.710 175.328 -0.125 0.000 1.081 25 H CA 1.717 57.429 56.048 -0.561 0.000 1.334 25 H CB 0.101 29.506 29.762 -0.595 0.000 1.385 25 H HN 0.463 nan 8.280 nan 0.000 0.504 26 T N 0.569 115.120 114.554 -0.005 0.000 2.720 26 T HA -0.186 4.162 4.350 -0.003 0.000 0.268 26 T C 1.909 176.638 174.700 0.048 0.000 1.037 26 T CA 1.532 63.621 62.100 -0.019 0.000 1.144 26 T CB -0.226 68.618 68.868 -0.040 0.000 0.864 26 T HN 0.471 nan 8.240 nan 0.000 0.444 27 Q N 0.403 120.238 119.800 0.058 0.000 2.170 27 Q HA -0.014 4.324 4.340 -0.003 0.000 0.203 27 Q C 2.672 178.776 176.000 0.173 0.000 0.976 27 Q CA 1.285 57.144 55.803 0.093 0.000 0.858 27 Q CB -0.283 28.501 28.738 0.078 0.000 0.907 27 Q HN 0.571 nan 8.270 nan 0.000 0.433 28 A N 1.230 124.199 122.820 0.247 0.000 1.930 28 A HA -0.206 4.112 4.320 -0.003 0.000 0.217 28 A C 1.753 179.536 177.584 0.331 0.000 1.175 28 A CA 1.326 53.612 52.037 0.415 0.000 0.627 28 A CB -0.262 19.071 19.000 0.555 0.000 0.815 28 A HN 0.336 nan 8.150 nan 0.000 0.443 29 E N -0.116 120.219 120.200 0.225 0.000 2.152 29 E HA -0.123 4.225 4.350 -0.003 0.000 0.192 29 E C 1.124 177.755 176.600 0.051 0.000 0.983 29 E CA 0.967 57.434 56.400 0.111 0.000 0.818 29 E CB -0.174 29.561 29.700 0.059 0.000 0.758 29 E HN 0.491 nan 8.360 nan 0.000 0.467 30 N N 0.683 119.425 118.700 0.069 0.000 2.463 30 N HA 0.044 4.782 4.740 -0.003 0.000 0.181 30 N C -0.102 175.446 175.510 0.063 0.000 1.078 30 N CA 0.272 53.351 53.050 0.049 0.000 0.902 30 N CB 0.117 38.632 38.487 0.047 0.000 0.970 30 N HN 0.050 nan 8.380 nan 0.000 0.451 31 A N 0.945 123.826 122.820 0.101 0.000 2.548 31 A HA -0.030 4.288 4.320 -0.003 0.000 0.247 31 A C 1.478 179.107 177.584 0.075 0.000 1.067 31 A CA -0.155 51.965 52.037 0.137 0.000 0.757 31 A CB 0.024 19.197 19.000 0.287 0.000 0.996 31 A HN 0.393 nan 8.150 nan 0.000 0.504 32 E N 2.243 122.505 120.200 0.103 0.000 2.095 32 E HA -0.305 4.043 4.350 -0.003 0.000 0.212 32 E C 1.384 178.027 176.600 0.072 0.000 1.044 32 E CA 2.354 58.805 56.400 0.086 0.000 0.857 32 E CB -0.282 29.486 29.700 0.114 0.000 0.764 32 E HN 0.843 nan 8.360 nan 0.000 0.462 33 F N 0.069 120.019 119.950 -0.000 0.000 2.126 33 F HA -0.208 4.317 4.527 -0.003 0.000 0.299 33 F C 2.318 178.061 175.800 -0.095 0.000 1.096 33 F CA 1.930 59.922 58.000 -0.014 0.000 1.255 33 F CB -0.227 38.804 39.000 0.052 0.000 0.997 33 F HN 0.161 nan 8.300 nan 0.000 0.479 34 M N 0.425 119.873 119.600 -0.253 0.000 2.123 34 M HA -0.074 4.404 4.480 -0.003 0.000 0.263 34 M C 2.383 178.573 176.300 -0.183 0.000 1.069 34 M CA 1.460 56.526 55.300 -0.390 0.000 1.133 34 M CB -0.768 31.422 32.600 -0.683 0.000 1.356 34 M HN 0.126 nan 8.290 nan 0.000 0.415 35 R N -0.184 120.246 120.500 -0.115 0.000 2.096 35 R HA -0.201 4.137 4.340 -0.003 0.000 0.240 35 R C 1.771 178.037 176.300 -0.057 0.000 1.139 35 R CA 1.940 58.006 56.100 -0.057 0.000 0.952 35 R CB -0.465 29.820 30.300 -0.024 0.000 0.854 35 R HN 0.423 nan 8.270 nan 0.000 0.436 36 N N 0.167 118.811 118.700 -0.093 0.000 2.120 36 N HA -0.174 4.564 4.740 -0.003 0.000 0.188 36 N C 1.553 177.004 175.510 -0.097 0.000 1.024 36 N CA 1.054 54.039 53.050 -0.108 0.000 0.852 36 N CB -0.525 37.873 38.487 -0.150 0.000 1.003 36 N HN 0.154 nan 8.380 nan 0.000 0.424 37 F N 2.583 122.323 119.950 -0.349 0.000 2.095 37 F HA -0.134 4.390 4.527 -0.004 0.000 0.298 37 F C 2.297 178.007 175.800 -0.151 0.000 1.104 37 F CA 1.386 59.212 58.000 -0.289 0.000 1.232 37 F CB -0.435 38.361 39.000 -0.340 0.000 0.987 37 F HN 0.018 nan 8.300 nan 0.000 0.475 38 Q N 0.261 120.153 119.800 0.153 0.000 2.170 38 Q HA -0.184 4.154 4.340 -0.003 0.000 0.203 38 Q C 1.883 177.912 176.000 0.049 0.000 0.976 38 Q CA 1.367 57.208 55.803 0.064 0.000 0.858 38 Q CB -0.370 28.363 28.738 -0.007 0.000 0.907 38 Q HN 0.448 nan 8.270 nan 0.000 0.433 39 K N -0.837 119.577 120.400 0.024 0.000 2.458 39 K HA 0.100 4.418 4.320 -0.003 0.000 0.194 39 K C 0.821 177.417 176.600 -0.007 0.000 1.024 39 K CA 0.444 56.731 56.287 -0.000 0.000 1.108 39 K CB 0.346 32.836 32.500 -0.017 0.000 0.846 39 K HN 0.326 nan 8.250 nan 0.000 0.518 40 G N 1.392 110.197 108.800 0.009 0.000 2.179 40 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.260 40 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.260 40 G C -0.154 174.692 174.900 -0.089 0.000 0.977 40 G CA -0.141 44.943 45.100 -0.028 0.000 0.641 40 G HN 0.396 nan 8.290 nan 0.000 0.533 41 Q N 0.135 119.872 119.800 -0.105 0.000 2.571 41 Q HA 0.565 4.903 4.340 -0.003 0.000 0.222 41 Q C -0.657 175.201 176.000 -0.237 0.000 1.167 41 Q CA -0.132 55.590 55.803 -0.135 0.000 0.966 41 Q CB 1.958 30.638 28.738 -0.096 0.000 1.274 41 Q HN 0.418 nan 8.270 nan 0.000 0.552 42 V N 1.768 121.514 119.914 -0.279 0.000 2.851 42 V HA 0.507 4.625 4.120 -0.003 0.000 0.307 42 V C -0.457 175.504 176.094 -0.221 0.000 1.129 42 V CA -0.388 61.684 62.300 -0.380 0.000 0.932 42 V CB 2.480 33.829 31.823 -0.791 0.000 1.024 42 V HN 0.769 nan 8.190 nan 0.000 0.426 43 T N 3.594 118.073 114.554 -0.125 0.000 2.936 43 T HA 0.529 4.877 4.350 -0.003 0.000 0.282 43 T C 0.995 175.677 174.700 -0.029 0.000 1.003 43 T CA -0.725 61.342 62.100 -0.055 0.000 1.005 43 T CB 1.487 70.351 68.868 -0.006 0.000 1.097 43 T HN 0.599 nan 8.240 nan 0.000 0.532 44 R N 0.748 121.243 120.500 -0.008 0.000 2.096 44 R HA -0.061 4.277 4.340 -0.003 0.000 0.235 44 R C 1.649 177.939 176.300 -0.017 0.000 1.127 44 R CA 1.353 57.456 56.100 0.005 0.000 0.968 44 R CB -0.888 29.459 30.300 0.079 0.000 0.861 44 R HN 0.718 nan 8.270 nan 0.000 0.440 45 D N -0.560 119.847 120.400 0.012 0.000 2.144 45 D HA -0.072 4.566 4.640 -0.003 0.000 0.200 45 D C 1.861 178.193 176.300 0.053 0.000 0.978 45 D CA 1.496 55.509 54.000 0.021 0.000 0.833 45 D CB -0.394 40.432 40.800 0.043 0.000 0.961 45 D HN 0.345 nan 8.370 nan 0.000 0.470 46 G N 0.222 109.081 108.800 0.098 0.000 2.404 46 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.215 46 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.215 46 G C 1.479 176.502 174.900 0.205 0.000 1.174 46 G CA 0.126 45.362 45.100 0.227 0.000 0.780 46 G HN 0.197 nan 8.290 nan 0.000 0.537 47 F N 1.661 121.558 119.950 -0.088 0.000 2.171 47 F HA 0.049 4.574 4.527 -0.003 0.000 0.300 47 F C 2.675 178.308 175.800 -0.278 0.000 1.090 47 F CA 1.550 59.440 58.000 -0.184 0.000 1.293 47 F CB 0.032 38.800 39.000 -0.385 0.000 1.013 47 F HN 0.022 nan 8.300 nan 0.000 0.486 48 K N 0.028 120.254 120.400 -0.291 0.000 2.147 48 K HA -0.134 4.184 4.320 -0.003 0.000 0.205 48 K C 2.097 178.668 176.600 -0.047 0.000 1.049 48 K CA 1.421 57.527 56.287 -0.303 0.000 0.936 48 K CB -0.371 31.960 32.500 -0.281 0.000 0.722 48 K HN 0.359 nan 8.250 nan 0.000 0.446 49 L N 0.897 122.114 121.223 -0.011 0.000 2.093 49 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 49 L C 2.560 179.396 176.870 -0.057 0.000 1.085 49 L CA 0.836 55.686 54.840 0.017 0.000 0.755 49 L CB -0.704 41.354 42.059 -0.002 0.000 0.904 49 L HN 0.087 nan 8.230 nan 0.000 0.435 50 V N -2.733 117.120 119.914 -0.101 0.000 2.427 50 V HA -0.239 3.879 4.120 -0.003 0.000 0.248 50 V C 2.480 178.435 176.094 -0.231 0.000 1.051 50 V CA 1.249 63.495 62.300 -0.091 0.000 1.048 50 V CB -0.376 31.502 31.823 0.091 0.000 0.666 50 V HN 0.287 nan 8.190 nan 0.000 0.456 51 M N 1.015 120.388 119.600 -0.379 0.000 2.175 51 M HA 0.048 4.526 4.480 -0.003 0.000 0.264 51 M C 2.509 178.689 176.300 -0.200 0.000 1.063 51 M CA 2.193 57.257 55.300 -0.393 0.000 1.119 51 M CB -1.637 30.697 32.600 -0.444 0.000 1.377 51 M HN 0.577 nan 8.290 nan 0.000 0.415 52 A N -0.342 122.426 122.820 -0.086 0.000 1.930 52 A HA -0.087 4.231 4.320 -0.003 0.000 0.217 52 A C 2.488 180.080 177.584 0.014 0.000 1.175 52 A CA 1.924 53.931 52.037 -0.051 0.000 0.627 52 A CB -0.698 18.299 19.000 -0.005 0.000 0.815 52 A HN 0.473 nan 8.150 nan 0.000 0.443 53 S N 0.115 115.824 115.700 0.015 0.000 2.356 53 S HA -0.113 4.355 4.470 -0.003 0.000 0.223 53 S C 1.843 176.392 174.600 -0.085 0.000 1.032 53 S CA 1.499 59.712 58.200 0.023 0.000 1.005 53 S CB -0.500 62.674 63.200 -0.044 0.000 0.867 53 S HN 0.513 nan 8.310 nan 0.000 0.449 54 L N -0.012 121.114 121.223 -0.161 0.000 2.042 54 L HA -0.162 4.175 4.340 -0.003 0.000 0.210 54 L C 2.400 179.228 176.870 -0.071 0.000 1.076 54 L CA 1.678 56.410 54.840 -0.179 0.000 0.749 54 L CB -0.661 41.133 42.059 -0.442 0.000 0.893 54 L HN 0.341 nan 8.230 nan 0.000 0.432 55 Y N 0.676 120.840 120.300 -0.225 0.000 2.081 55 Y HA -0.345 4.202 4.550 -0.004 0.000 0.280 55 Y C 2.592 178.388 175.900 -0.174 0.000 1.163 55 Y CA 2.044 60.018 58.100 -0.210 0.000 1.135 55 Y CB -0.595 37.674 38.460 -0.317 0.000 0.970 55 Y HN 0.216 nan 8.280 nan 0.000 0.498 56 H N -0.675 118.261 119.070 -0.224 0.000 2.387 56 H HA -0.112 4.442 4.556 -0.004 0.000 0.299 56 H C 2.305 177.420 175.328 -0.354 0.000 1.090 56 H CA 1.828 57.675 56.048 -0.335 0.000 1.332 56 H CB -0.139 29.550 29.762 -0.120 0.000 1.386 56 H HN 0.351 nan 8.280 nan 0.000 0.516 57 I N -0.388 120.014 120.570 -0.281 0.000 2.202 57 I HA -0.282 3.886 4.170 -0.003 0.000 0.242 57 I C 1.543 177.377 176.117 -0.471 0.000 1.091 57 I CA 1.223 62.200 61.300 -0.538 0.000 1.368 57 I CB -0.215 37.265 38.000 -0.867 0.000 1.058 57 I HN 0.258 nan 8.210 nan 0.000 0.410 58 Y N 0.189 120.313 120.300 -0.293 0.000 2.293 58 Y HA -0.148 4.400 4.550 -0.004 0.000 0.291 58 Y C 2.465 178.260 175.900 -0.174 0.000 1.137 58 Y CA 0.965 58.950 58.100 -0.192 0.000 1.202 58 Y CB -0.504 37.895 38.460 -0.102 0.000 0.990 58 Y HN -0.095 nan 8.280 nan 0.000 0.537 59 V N -0.540 119.274 119.914 -0.166 0.000 2.295 59 V HA -0.331 3.787 4.120 -0.003 0.000 0.246 59 V C 2.461 178.497 176.094 -0.097 0.000 1.049 59 V CA 1.773 63.967 62.300 -0.177 0.000 1.024 59 V CB -1.245 30.346 31.823 -0.388 0.000 0.648 59 V HN 0.444 nan 8.190 nan 0.000 0.447 60 A N -0.240 122.476 122.820 -0.175 0.000 1.873 60 A HA -0.179 4.139 4.320 -0.003 0.000 0.215 60 A C 2.149 179.582 177.584 -0.253 0.000 1.186 60 A CA 2.046 53.924 52.037 -0.264 0.000 0.616 60 A CB -0.588 18.151 19.000 -0.436 0.000 0.823 60 A HN 0.449 nan 8.150 nan 0.000 0.442 61 L N 0.092 121.181 121.223 -0.224 0.000 2.046 61 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 61 L C 2.094 178.969 176.870 0.009 0.000 1.077 61 L CA 2.419 57.168 54.840 -0.151 0.000 0.747 61 L CB -0.688 41.236 42.059 -0.226 0.000 0.896 61 L HN 0.514 nan 8.230 nan 0.000 0.432 62 E N -0.736 119.522 120.200 0.096 0.000 2.150 62 E HA -0.234 4.114 4.350 -0.003 0.000 0.193 62 E C 2.042 178.712 176.600 0.116 0.000 0.985 62 E CA 1.065 57.578 56.400 0.189 0.000 0.814 62 E CB -0.009 29.835 29.700 0.241 0.000 0.752 62 E HN 0.609 nan 8.360 nan 0.000 0.466 63 E N 0.544 120.788 120.200 0.072 0.000 2.077 63 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 63 E C 1.835 178.461 176.600 0.044 0.000 0.989 63 E CA 0.827 57.272 56.400 0.075 0.000 0.800 63 E CB 0.250 30.027 29.700 0.128 0.000 0.746 63 E HN 0.113 nan 8.360 nan 0.000 0.452 64 E N 0.301 120.507 120.200 0.011 0.000 2.208 64 E HA -0.120 4.228 4.350 -0.003 0.000 0.193 64 E C 2.108 178.620 176.600 -0.147 0.000 0.988 64 E CA 0.517 56.887 56.400 -0.050 0.000 0.828 64 E CB -0.037 29.613 29.700 -0.083 0.000 0.763 64 E HN 0.421 nan 8.360 nan 0.000 0.478 65 I N 1.170 121.668 120.570 -0.120 0.000 2.252 65 I HA -0.207 3.961 4.170 -0.003 0.000 0.245 65 I C 2.222 178.277 176.117 -0.104 0.000 1.102 65 I CA 0.891 62.071 61.300 -0.200 0.000 1.385 65 I CB -0.085 37.994 38.000 0.132 0.000 1.064 65 I HN -0.015 nan 8.210 nan 0.000 0.414 66 E N 0.604 120.810 120.200 0.010 0.000 2.110 66 E HA -0.238 4.110 4.350 -0.003 0.000 0.193 66 E C 2.163 178.717 176.600 -0.078 0.000 0.988 66 E CA 0.952 57.351 56.400 -0.002 0.000 0.804 66 E CB -0.352 29.383 29.700 0.057 0.000 0.745 66 E HN 0.400 nan 8.360 nan 0.000 0.458 67 R N 0.686 121.143 120.500 -0.071 0.000 2.115 67 R HA -0.068 4.270 4.340 -0.003 0.000 0.230 67 R C 0.590 176.827 176.300 -0.105 0.000 1.111 67 R CA 1.275 57.332 56.100 -0.072 0.000 0.976 67 R CB 0.041 30.311 30.300 -0.049 0.000 0.870 67 R HN 0.079 nan 8.270 nan 0.000 0.445 68 N N -0.064 118.539 118.700 -0.162 0.000 2.187 68 N HA -0.001 4.737 4.740 -0.003 0.000 0.212 68 N C 0.692 176.111 175.510 -0.151 0.000 1.152 68 N CA -0.142 52.813 53.050 -0.158 0.000 0.872 68 N CB 0.713 39.081 38.487 -0.199 0.000 1.025 68 N HN 0.256 nan 8.380 nan 0.000 0.514 69 K N 1.102 121.350 120.400 -0.252 0.000 2.211 69 K HA -0.132 4.186 4.320 -0.003 0.000 0.204 69 K C 0.940 177.383 176.600 -0.262 0.000 1.047 69 K CA 1.304 57.339 56.287 -0.421 0.000 0.935 69 K CB -0.017 31.817 32.500 -1.111 0.000 0.728 69 K HN 0.284 nan 8.250 nan 0.000 0.452 70 E N 1.159 121.260 120.200 -0.165 0.000 2.385 70 E HA 0.008 4.356 4.350 -0.003 0.000 0.194 70 E C 0.100 176.679 176.600 -0.034 0.000 1.013 70 E CA -0.134 56.211 56.400 -0.091 0.000 0.866 70 E CB 0.432 30.087 29.700 -0.075 0.000 0.832 70 E HN 0.235 nan 8.360 nan 0.000 0.500 71 S N 2.240 117.935 115.700 -0.009 0.000 2.533 71 S HA 0.034 4.502 4.470 -0.003 0.000 0.282 71 S C -1.448 173.176 174.600 0.040 0.000 1.304 71 S CA -1.432 56.780 58.200 0.020 0.000 1.063 71 S CB 0.786 64.007 63.200 0.035 0.000 0.881 71 S HN -0.054 nan 8.310 nan 0.000 0.493 72 P HA -0.085 nan 4.420 nan 0.000 0.226 72 P C 1.252 178.565 177.300 0.021 0.000 1.146 72 P CA 0.937 64.042 63.100 0.009 0.000 0.773 72 P CB -0.372 31.328 31.700 -0.001 0.000 0.772 73 V N -6.580 113.369 119.914 0.058 0.000 3.623 73 V HA 0.154 4.272 4.120 -0.003 0.000 0.271 73 V C 1.521 177.708 176.094 0.155 0.000 1.248 73 V CA 0.814 63.162 62.300 0.081 0.000 1.156 73 V CB -1.289 30.587 31.823 0.089 0.000 0.870 73 V HN -0.047 nan 8.190 nan 0.000 0.453 74 F N -0.109 119.835 119.950 -0.010 0.000 2.839 74 F HA 0.608 5.133 4.527 -0.003 0.000 0.355 74 F C 2.210 178.003 175.800 -0.012 0.000 0.904 74 F CA 0.441 58.445 58.000 0.008 0.000 1.098 74 F CB 0.120 39.137 39.000 0.029 0.000 0.982 74 F HN 0.072 nan 8.300 nan 0.000 0.600 75 A N 1.698 124.555 122.820 0.061 0.000 1.915 75 A HA -0.220 4.098 4.320 -0.003 0.000 0.220 75 A C -0.450 177.045 177.584 -0.149 0.000 1.198 75 A CA 2.568 54.599 52.037 -0.011 0.000 0.647 75 A CB -2.194 16.794 19.000 -0.020 0.000 0.825 75 A HN 0.373 nan 8.150 nan 0.000 0.456 76 P HA -0.095 nan 4.420 nan 0.000 0.219 76 P C 1.095 178.124 177.300 -0.450 0.000 1.146 76 P CA 1.694 64.627 63.100 -0.278 0.000 0.808 76 P CB -0.161 31.410 31.700 -0.215 0.000 0.779 77 V N -6.295 113.279 119.914 -0.568 0.000 3.444 77 V HA 0.207 4.325 4.120 -0.003 0.000 0.308 77 V C 0.236 176.070 176.094 -0.433 0.000 1.371 77 V CA -0.622 61.279 62.300 -0.665 0.000 1.141 77 V CB -1.606 29.717 31.823 -0.833 0.000 1.037 77 V HN -0.076 nan 8.190 nan 0.000 0.433 78 Y N 2.022 122.005 120.300 -0.528 0.000 2.585 78 Y HA 0.597 5.145 4.550 -0.003 0.000 0.354 78 Y C -0.638 175.048 175.900 -0.356 0.000 1.024 78 Y CA -1.867 56.138 58.100 -0.157 0.000 1.321 78 Y CB 0.283 38.739 38.460 -0.006 0.000 1.151 78 Y HN 0.272 nan 8.280 nan 0.000 0.525 79 F N 8.875 128.726 119.950 -0.165 0.000 2.523 79 F HA 0.317 4.842 4.527 -0.003 0.000 0.322 79 F C -1.596 174.063 175.800 -0.235 0.000 1.361 79 F CA -2.184 55.734 58.000 -0.137 0.000 1.151 79 F CB 0.703 39.820 39.000 0.195 0.000 1.391 79 F HN 0.384 nan 8.300 nan 0.000 0.566 80 P HA -0.216 nan 4.420 nan 0.000 0.214 80 P C 1.189 178.509 177.300 0.034 0.000 1.163 80 P CA 1.818 64.793 63.100 -0.208 0.000 0.889 80 P CB 0.547 32.026 31.700 -0.368 0.000 0.790 81 E N 0.258 120.474 120.200 0.027 0.000 2.106 81 E HA -0.158 4.190 4.350 -0.003 0.000 0.192 81 E C 1.980 178.673 176.600 0.156 0.000 0.984 81 E CA 1.196 57.668 56.400 0.120 0.000 0.806 81 E CB -0.507 29.232 29.700 0.065 0.000 0.750 81 E HN 0.416 nan 8.360 nan 0.000 0.458 82 E N 0.082 120.328 120.200 0.077 0.000 2.208 82 E HA 0.002 4.350 4.350 -0.003 0.000 0.193 82 E C 1.814 178.339 176.600 -0.125 0.000 0.988 82 E CA 0.558 56.908 56.400 -0.084 0.000 0.828 82 E CB 0.105 29.660 29.700 -0.241 0.000 0.763 82 E HN 0.178 nan 8.360 nan 0.000 0.478 83 L N 0.229 121.420 121.223 -0.054 0.000 2.749 83 L HA 0.138 4.476 4.340 -0.003 0.000 0.242 83 L C 0.559 177.457 176.870 0.046 0.000 1.103 83 L CA -0.392 54.412 54.840 -0.060 0.000 0.906 83 L CB -0.071 41.647 42.059 -0.569 0.000 1.228 83 L HN 0.265 nan 8.230 nan 0.000 0.517 84 H N 0.580 119.666 119.070 0.027 0.000 3.094 84 H HA -0.019 4.535 4.556 -0.003 0.000 0.320 84 H C 0.255 175.571 175.328 -0.021 0.000 1.000 84 H CA 0.345 56.453 56.048 0.099 0.000 1.413 84 H CB 0.969 30.776 29.762 0.076 0.000 1.405 84 H HN 0.041 nan 8.280 nan 0.000 0.586 85 R N 2.393 122.837 120.500 -0.093 0.000 2.487 85 R HA 0.074 4.412 4.340 -0.003 0.000 0.272 85 R C 2.246 178.454 176.300 -0.153 0.000 0.928 85 R CA 0.207 56.088 56.100 -0.365 0.000 1.077 85 R CB 0.142 29.990 30.300 -0.753 0.000 1.265 85 R HN 0.765 nan 8.270 nan 0.000 0.537 86 K N 0.418 120.846 120.400 0.046 0.000 2.020 86 K HA -0.178 4.140 4.320 -0.003 0.000 0.212 86 K C 1.678 178.352 176.600 0.122 0.000 1.050 86 K CA 1.972 58.331 56.287 0.119 0.000 0.929 86 K CB -0.179 32.422 32.500 0.169 0.000 0.714 86 K HN 0.169 nan 8.250 nan 0.000 0.443 87 A N 0.814 123.717 122.820 0.139 0.000 1.933 87 A HA -0.104 4.214 4.320 -0.003 0.000 0.218 87 A C 2.324 179.909 177.584 0.001 0.000 1.175 87 A CA 1.960 54.059 52.037 0.103 0.000 0.628 87 A CB -0.798 18.302 19.000 0.167 0.000 0.814 87 A HN 0.556 nan 8.150 nan 0.000 0.444 88 A N -0.393 122.381 122.820 -0.076 0.000 1.902 88 A HA -0.018 4.300 4.320 -0.003 0.000 0.217 88 A C 2.151 179.692 177.584 -0.072 0.000 1.181 88 A CA 1.470 53.438 52.037 -0.115 0.000 0.623 88 A CB -0.547 18.314 19.000 -0.232 0.000 0.818 88 A HN 0.466 nan 8.150 nan 0.000 0.443 89 L N -0.807 120.385 121.223 -0.052 0.000 2.141 89 L HA -0.173 4.165 4.340 -0.003 0.000 0.209 89 L C 2.554 179.289 176.870 -0.225 0.000 1.094 89 L CA 1.381 56.175 54.840 -0.077 0.000 0.763 89 L CB -0.452 41.605 42.059 -0.002 0.000 0.908 89 L HN 0.467 nan 8.230 nan 0.000 0.437 90 E N -0.567 119.511 120.200 -0.202 0.000 2.077 90 E HA -0.281 4.067 4.350 -0.003 0.000 0.193 90 E C 2.167 178.456 176.600 -0.518 0.000 0.989 90 E CA 1.004 57.108 56.400 -0.493 0.000 0.800 90 E CB -0.018 29.651 29.700 -0.053 0.000 0.746 90 E HN 0.286 nan 8.360 nan 0.000 0.452 91 Q N 1.050 120.715 119.800 -0.225 0.000 2.061 91 Q HA -0.190 4.148 4.340 -0.003 0.000 0.204 91 Q C 1.545 177.464 176.000 -0.135 0.000 0.984 91 Q CA 1.727 57.444 55.803 -0.144 0.000 0.846 91 Q CB -0.186 28.506 28.738 -0.077 0.000 0.902 91 Q HN 0.202 nan 8.270 nan 0.000 0.421 92 D N -0.955 119.392 120.400 -0.088 0.000 2.117 92 D HA -0.122 4.516 4.640 -0.003 0.000 0.198 92 D C 1.625 178.009 176.300 0.141 0.000 0.982 92 D CA 0.633 54.694 54.000 0.103 0.000 0.828 92 D CB -0.085 40.839 40.800 0.208 0.000 0.967 92 D HN 0.173 nan 8.370 nan 0.000 0.464 93 L N 0.938 122.041 121.223 -0.201 0.000 2.131 93 L HA -0.037 4.301 4.340 -0.003 0.000 0.210 93 L C 2.371 179.055 176.870 -0.309 0.000 1.092 93 L CA 0.948 55.622 54.840 -0.276 0.000 0.759 93 L CB -1.358 40.150 42.059 -0.920 0.000 0.903 93 L HN -0.058 nan 8.230 nan 0.000 0.435 94 A N -1.338 121.145 122.820 -0.563 0.000 1.972 94 A HA -0.256 4.062 4.320 -0.003 0.000 0.219 94 A C 2.243 179.841 177.584 0.024 0.000 1.169 94 A CA 1.574 53.482 52.037 -0.215 0.000 0.635 94 A CB -0.774 18.154 19.000 -0.119 0.000 0.810 94 A HN 0.392 nan 8.150 nan 0.000 0.446 95 F N -1.426 118.437 119.950 -0.146 0.000 2.187 95 F HA 0.018 4.543 4.527 -0.004 0.000 0.295 95 F C 1.844 177.499 175.800 -0.241 0.000 1.091 95 F CA 0.946 58.812 58.000 -0.224 0.000 1.308 95 F CB -0.411 38.366 39.000 -0.372 0.000 1.030 95 F HN 0.345 nan 8.300 nan 0.000 0.487 96 W N -1.415 119.786 121.300 -0.165 0.000 2.418 96 W HA -0.103 4.554 4.660 -0.004 0.000 0.292 96 W C 1.475 177.757 176.519 -0.395 0.000 1.213 96 W CA 1.026 58.181 57.345 -0.317 0.000 1.283 96 W CB -0.405 28.999 29.460 -0.094 0.000 1.119 96 W HN -0.008 nan 8.180 nan 0.000 0.542 97 Y N -0.411 119.966 120.300 0.129 0.000 2.481 97 Y HA 0.413 4.961 4.550 -0.003 0.000 0.247 97 Y C 1.253 177.219 175.900 0.110 0.000 1.151 97 Y CA 0.317 58.496 58.100 0.132 0.000 1.238 97 Y CB 0.317 38.897 38.460 0.200 0.000 1.179 97 Y HN -0.088 nan 8.280 nan 0.000 0.524 98 G N 1.164 110.071 108.800 0.178 0.000 2.710 98 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.668 98 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.668 98 G C -1.917 173.139 174.900 0.260 0.000 1.320 98 G CA -0.496 44.691 45.100 0.145 0.000 0.860 98 G HN 0.008 nan 8.290 nan 0.000 0.538 99 P HA -0.106 nan 4.420 nan 0.000 0.219 99 P C 1.112 178.507 177.300 0.159 0.000 1.146 99 P CA 1.239 64.463 63.100 0.206 0.000 0.808 99 P CB 0.067 31.832 31.700 0.109 0.000 0.779 100 R N -0.216 120.346 120.500 0.103 0.000 2.586 100 R HA 0.095 4.433 4.340 -0.003 0.000 0.306 100 R C 1.954 178.219 176.300 -0.060 0.000 1.079 100 R CA -0.327 55.753 56.100 -0.034 0.000 1.083 100 R CB -0.501 29.789 30.300 -0.016 0.000 1.306 100 R HN 0.376 nan 8.270 nan 0.000 0.567 101 W N 0.488 121.786 121.300 -0.003 0.000 2.325 101 W HA -0.271 4.388 4.660 -0.003 0.000 0.299 101 W C 0.915 177.334 176.519 -0.166 0.000 1.215 101 W CA 0.869 58.188 57.345 -0.044 0.000 1.244 101 W CB -0.710 28.734 29.460 -0.027 0.000 1.140 101 W HN 0.209 nan 8.180 nan 0.000 0.523 102 Q N 1.329 120.460 119.800 -1.115 0.000 2.181 102 Q HA -0.235 4.103 4.340 -0.003 0.000 0.205 102 Q C 2.283 178.019 176.000 -0.440 0.000 0.980 102 Q CA 2.777 57.942 55.803 -1.064 0.000 0.862 102 Q CB -0.174 27.826 28.738 -1.230 0.000 0.905 102 Q HN 0.680 nan 8.270 nan 0.000 0.429 103 E N -1.739 118.279 120.200 -0.303 0.000 2.481 103 E HA 0.017 4.365 4.350 -0.003 0.000 0.198 103 E C 1.034 177.584 176.600 -0.082 0.000 1.027 103 E CA 0.260 56.566 56.400 -0.157 0.000 0.900 103 E CB 0.680 30.304 29.700 -0.126 0.000 0.993 103 E HN 0.086 nan 8.360 nan 0.000 0.482 104 V N 1.960 121.828 119.914 -0.076 0.000 3.635 104 V HA 0.150 4.268 4.120 -0.003 0.000 0.266 104 V C 1.149 177.195 176.094 -0.080 0.000 1.316 104 V CA -0.150 62.144 62.300 -0.010 0.000 1.060 104 V CB 0.004 31.880 31.823 0.087 0.000 0.820 104 V HN 0.351 nan 8.190 nan 0.000 0.447 105 I N 1.183 121.615 120.570 -0.229 0.000 2.692 105 I HA 0.319 4.487 4.170 -0.003 0.000 0.284 105 I C -1.707 174.365 176.117 -0.075 0.000 1.159 105 I CA -1.444 59.609 61.300 -0.411 0.000 1.423 105 I CB 0.051 37.797 38.000 -0.424 0.000 1.380 105 I HN 0.052 nan 8.210 nan 0.000 0.580 106 P HA 0.106 nan 4.420 nan 0.000 0.274 106 P C -1.392 176.076 177.300 0.280 0.000 1.237 106 P CA 0.068 63.240 63.100 0.120 0.000 0.793 106 P CB 0.740 32.504 31.700 0.107 0.000 0.977 107 Y N 1.063 121.367 120.300 0.007 0.000 2.517 107 Y HA 0.206 4.754 4.550 -0.004 0.000 0.346 107 Y C -0.153 175.669 175.900 -0.130 0.000 1.113 107 Y CA -0.838 57.166 58.100 -0.158 0.000 1.295 107 Y CB -0.036 38.270 38.460 -0.258 0.000 1.094 107 Y HN 0.396 nan 8.280 nan 0.000 0.608 108 T N 1.859 116.334 114.554 -0.131 0.000 2.828 108 T HA 0.271 4.619 4.350 -0.003 0.000 0.290 108 T C -1.706 172.805 174.700 -0.315 0.000 1.019 108 T CA -1.457 60.532 62.100 -0.185 0.000 1.031 108 T CB 1.427 70.240 68.868 -0.092 0.000 1.001 108 T HN 0.350 nan 8.240 nan 0.000 0.531 109 P HA -0.099 nan 4.420 nan 0.000 0.218 109 P C 1.556 178.747 177.300 -0.182 0.000 1.148 109 P CA 1.457 64.421 63.100 -0.226 0.000 0.822 109 P CB -0.360 31.250 31.700 -0.149 0.000 0.784 110 A N -0.162 122.579 122.820 -0.132 0.000 1.933 110 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 110 A C 2.361 179.911 177.584 -0.058 0.000 1.175 110 A CA 1.860 53.846 52.037 -0.085 0.000 0.628 110 A CB -1.362 17.597 19.000 -0.069 0.000 0.814 110 A HN 0.123 nan 8.150 nan 0.000 0.444 111 M N -1.069 118.473 119.600 -0.096 0.000 2.200 111 M HA -0.180 4.298 4.480 -0.003 0.000 0.265 111 M C 2.385 178.637 176.300 -0.079 0.000 1.066 111 M CA 1.479 56.752 55.300 -0.045 0.000 1.127 111 M CB -0.432 32.165 32.600 -0.005 0.000 1.379 111 M HN 0.462 nan 8.290 nan 0.000 0.420 112 Q N 0.560 120.157 119.800 -0.339 0.000 2.050 112 Q HA -0.188 4.150 4.340 -0.003 0.000 0.202 112 Q C 2.090 178.033 176.000 -0.094 0.000 0.980 112 Q CA 1.683 57.278 55.803 -0.346 0.000 0.840 112 Q CB -0.318 28.110 28.738 -0.518 0.000 0.898 112 Q HN 0.591 nan 8.270 nan 0.000 0.424 113 R N -0.741 119.711 120.500 -0.080 0.000 2.148 113 R HA -0.150 4.188 4.340 -0.003 0.000 0.227 113 R C 1.808 178.118 176.300 0.016 0.000 1.103 113 R CA 1.192 57.270 56.100 -0.037 0.000 0.983 113 R CB -0.503 29.763 30.300 -0.057 0.000 0.874 113 R HN 0.209 nan 8.270 nan 0.000 0.451 114 Y N 1.920 122.158 120.300 -0.104 0.000 2.184 114 Y HA -0.074 4.474 4.550 -0.004 0.000 0.290 114 Y C 2.282 178.096 175.900 -0.142 0.000 1.129 114 Y CA 0.822 58.851 58.100 -0.117 0.000 1.144 114 Y CB -0.350 38.035 38.460 -0.125 0.000 0.995 114 Y HN -0.160 nan 8.280 nan 0.000 0.513 115 V N 0.764 120.754 119.914 0.126 0.000 2.332 115 V HA -0.333 3.785 4.120 -0.003 0.000 0.248 115 V C 2.454 178.541 176.094 -0.011 0.000 1.055 115 V CA 2.305 64.603 62.300 -0.005 0.000 1.038 115 V CB -0.676 31.206 31.823 0.098 0.000 0.651 115 V HN 0.315 nan 8.190 nan 0.000 0.450 116 K N 0.077 120.509 120.400 0.053 0.000 2.009 116 K HA -0.285 4.033 4.320 -0.003 0.000 0.210 116 K C 2.376 178.986 176.600 0.017 0.000 1.049 116 K CA 2.021 58.344 56.287 0.060 0.000 0.929 116 K CB -0.177 32.338 32.500 0.025 0.000 0.714 116 K HN 0.207 nan 8.250 nan 0.000 0.440 117 R N 0.685 121.170 120.500 -0.025 0.000 2.081 117 R HA -0.097 4.241 4.340 -0.003 0.000 0.235 117 R C 2.105 178.324 176.300 -0.136 0.000 1.131 117 R CA 1.256 57.320 56.100 -0.059 0.000 0.960 117 R CB -0.820 29.436 30.300 -0.074 0.000 0.856 117 R HN 0.192 nan 8.270 nan 0.000 0.436 118 L N 0.343 121.430 121.223 -0.228 0.000 2.013 118 L HA -0.215 4.123 4.340 -0.003 0.000 0.212 118 L C 2.336 179.055 176.870 -0.252 0.000 1.073 118 L CA 1.943 56.563 54.840 -0.365 0.000 0.753 118 L CB -1.238 40.572 42.059 -0.414 0.000 0.890 118 L HN 0.364 nan 8.230 nan 0.000 0.432 119 H N -0.444 118.577 119.070 -0.081 0.000 2.389 119 H HA -0.071 4.484 4.556 -0.002 0.000 0.299 119 H C 2.179 177.478 175.328 -0.049 0.000 1.081 119 H CA 1.240 57.253 56.048 -0.059 0.000 1.345 119 H CB 0.105 29.843 29.762 -0.039 0.000 1.393 119 H HN 0.492 nan 8.280 nan 0.000 0.520 120 E N 0.096 120.337 120.200 0.068 0.000 2.051 120 E HA -0.107 4.241 4.350 -0.003 0.000 0.192 120 E C 2.431 179.043 176.600 0.020 0.000 0.991 120 E CA 1.080 57.501 56.400 0.034 0.000 0.799 120 E CB 0.078 29.790 29.700 0.020 0.000 0.748 120 E HN 0.100 nan 8.360 nan 0.000 0.449 121 V N 0.847 120.762 119.914 0.001 0.000 2.261 121 V HA -0.217 3.901 4.120 -0.003 0.000 0.246 121 V C 2.380 178.477 176.094 0.005 0.000 1.047 121 V CA 2.117 64.425 62.300 0.014 0.000 1.015 121 V CB -1.019 30.816 31.823 0.019 0.000 0.642 121 V HN 0.446 nan 8.190 nan 0.000 0.446 122 G N -0.744 108.044 108.800 -0.020 0.000 2.450 122 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.220 122 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.220 122 G C 1.779 176.673 174.900 -0.010 0.000 1.130 122 G CA 0.717 45.798 45.100 -0.031 0.000 0.760 122 G HN 0.447 nan 8.290 nan 0.000 0.557 123 R N -1.210 119.298 120.500 0.012 0.000 2.080 123 R HA 0.083 4.421 4.340 -0.003 0.000 0.222 123 R C 2.465 178.767 176.300 0.003 0.000 1.107 123 R CA 1.439 57.543 56.100 0.006 0.000 0.980 123 R CB -0.210 30.096 30.300 0.011 0.000 0.879 123 R HN 0.334 nan 8.270 nan 0.000 0.439 124 T N -0.778 113.782 114.554 0.009 0.000 2.959 124 T HA 0.124 4.472 4.350 -0.003 0.000 0.254 124 T C -0.062 174.647 174.700 0.016 0.000 1.003 124 T CA 0.133 62.239 62.100 0.010 0.000 0.950 124 T CB 0.521 69.395 68.868 0.010 0.000 1.090 124 T HN 0.111 nan 8.240 nan 0.000 0.503 125 E N 1.839 122.052 120.200 0.022 0.000 4.129 125 E HA 0.206 4.554 4.350 -0.003 0.000 0.222 125 E C -2.133 174.494 176.600 0.045 0.000 1.179 125 E CA -1.511 54.909 56.400 0.034 0.000 1.334 125 E CB 1.584 31.309 29.700 0.041 0.000 1.202 125 E HN 0.309 nan 8.360 nan 0.000 0.428 126 P HA -0.200 nan 4.420 nan 0.000 0.221 126 P C 0.510 177.867 177.300 0.095 0.000 1.145 126 P CA 1.202 64.325 63.100 0.037 0.000 0.795 126 P CB 0.370 32.077 31.700 0.011 0.000 0.775 127 E N -0.027 120.226 120.200 0.088 0.000 2.409 127 E HA -0.042 4.306 4.350 -0.003 0.000 0.198 127 E C 1.820 178.494 176.600 0.123 0.000 1.024 127 E CA 0.662 57.125 56.400 0.104 0.000 0.861 127 E CB -0.895 28.845 29.700 0.067 0.000 0.788 127 E HN 0.354 nan 8.360 nan 0.000 0.521 128 L N -0.183 121.115 121.223 0.125 0.000 2.640 128 L HA 0.200 4.538 4.340 -0.003 0.000 0.230 128 L C 1.515 178.516 176.870 0.218 0.000 1.123 128 L CA -0.170 54.754 54.840 0.141 0.000 0.900 128 L CB -0.026 42.102 42.059 0.114 0.000 1.146 128 L HN 0.142 nan 8.230 nan 0.000 0.484 129 L N 0.760 122.125 121.223 0.235 0.000 2.131 129 L HA -0.147 4.191 4.340 -0.003 0.000 0.210 129 L C 2.571 179.723 176.870 0.468 0.000 1.092 129 L CA 1.722 56.732 54.840 0.283 0.000 0.759 129 L CB -0.315 41.789 42.059 0.076 0.000 0.903 129 L HN 0.199 nan 8.230 nan 0.000 0.435 130 V N -2.601 117.608 119.914 0.492 0.000 2.392 130 V HA -0.266 3.852 4.120 -0.003 0.000 0.249 130 V C 2.569 178.874 176.094 0.351 0.000 1.059 130 V CA 1.572 64.131 62.300 0.431 0.000 1.051 130 V CB -2.097 29.843 31.823 0.195 0.000 0.658 130 V HN 0.415 nan 8.190 nan 0.000 0.455 131 A N 0.095 123.055 122.820 0.233 0.000 1.908 131 A HA -0.238 4.080 4.320 -0.003 0.000 0.218 131 A C 1.983 179.613 177.584 0.076 0.000 1.181 131 A CA 2.314 54.428 52.037 0.128 0.000 0.627 131 A CB -0.970 18.023 19.000 -0.011 0.000 0.818 131 A HN 0.762 nan 8.150 nan 0.000 0.445 132 H N -0.956 118.205 119.070 0.152 0.000 2.403 132 H HA 0.215 4.769 4.556 -0.003 0.000 0.298 132 H C 2.455 177.846 175.328 0.105 0.000 1.059 132 H CA 1.231 57.322 56.048 0.071 0.000 1.363 132 H CB -0.044 29.741 29.762 0.039 0.000 1.410 132 H HN 0.519 nan 8.280 nan 0.000 0.528 133 A N 0.387 123.457 122.820 0.416 0.000 1.877 133 A HA -0.230 4.088 4.320 -0.003 0.000 0.216 133 A C 2.083 179.964 177.584 0.495 0.000 1.186 133 A CA 1.605 53.957 52.037 0.525 0.000 0.620 133 A CB -0.959 18.568 19.000 0.877 0.000 0.822 133 A HN 0.528 nan 8.150 nan 0.000 0.443 134 Y N 1.955 122.457 120.300 0.338 0.000 2.089 134 Y HA -0.251 4.297 4.550 -0.004 0.000 0.282 134 Y C 2.963 178.894 175.900 0.052 0.000 1.139 134 Y CA 2.663 60.886 58.100 0.206 0.000 1.123 134 Y CB -0.979 37.632 38.460 0.251 0.000 0.980 134 Y HN 0.449 nan 8.280 nan 0.000 0.493 135 T N -1.074 113.437 114.554 -0.073 0.000 2.746 135 T HA -0.148 4.200 4.350 -0.003 0.000 0.267 135 T C 2.105 176.642 174.700 -0.271 0.000 1.039 135 T CA 1.313 63.217 62.100 -0.326 0.000 1.142 135 T CB -0.342 68.247 68.868 -0.464 0.000 0.866 135 T HN 0.209 nan 8.240 nan 0.000 0.444 136 R N -0.034 120.368 120.500 -0.164 0.000 2.055 136 R HA 0.048 4.386 4.340 -0.003 0.000 0.228 136 R C 2.405 178.689 176.300 -0.027 0.000 1.143 136 R CA 1.372 57.376 56.100 -0.160 0.000 0.945 136 R CB -0.832 29.265 30.300 -0.338 0.000 0.841 136 R HN 0.478 nan 8.270 nan 0.000 0.429 137 Y N 0.756 121.115 120.300 0.098 0.000 2.114 137 Y HA -0.174 4.374 4.550 -0.004 0.000 0.284 137 Y C 2.294 178.118 175.900 -0.127 0.000 1.143 137 Y CA 1.043 59.197 58.100 0.091 0.000 1.135 137 Y CB -0.634 37.881 38.460 0.091 0.000 0.980 137 Y HN -0.045 nan 8.280 nan 0.000 0.499 138 L N -0.611 120.545 121.223 -0.112 0.000 2.201 138 L HA -0.053 4.285 4.340 -0.003 0.000 0.212 138 L C 2.537 179.315 176.870 -0.154 0.000 1.105 138 L CA 1.747 56.447 54.840 -0.234 0.000 0.775 138 L CB -1.332 40.476 42.059 -0.419 0.000 0.913 138 L HN 0.266 nan 8.230 nan 0.000 0.440 139 G N -1.056 107.668 108.800 -0.128 0.000 2.404 139 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.215 139 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.215 139 G C 1.273 176.213 174.900 0.067 0.000 1.174 139 G CA 0.698 45.781 45.100 -0.028 0.000 0.780 139 G HN 0.310 nan 8.290 nan 0.000 0.537 140 D N 0.055 120.529 120.400 0.124 0.000 2.144 140 D HA -0.065 4.573 4.640 -0.003 0.000 0.200 140 D C 2.363 178.753 176.300 0.151 0.000 0.978 140 D CA 0.392 54.527 54.000 0.225 0.000 0.833 140 D CB -0.221 40.803 40.800 0.373 0.000 0.961 140 D HN 0.231 nan 8.370 nan 0.000 0.470 141 L N 0.757 121.963 121.223 -0.028 0.000 2.056 141 L HA -0.092 4.246 4.340 -0.003 0.000 0.207 141 L C 2.109 178.925 176.870 -0.089 0.000 1.078 141 L CA 1.547 56.236 54.840 -0.252 0.000 0.749 141 L CB -0.553 41.169 42.059 -0.561 0.000 0.901 141 L HN -0.157 nan 8.230 nan 0.000 0.433 142 S N -0.500 115.173 115.700 -0.045 0.000 2.368 142 S HA -0.030 4.438 4.470 -0.003 0.000 0.224 142 S C 1.616 176.238 174.600 0.035 0.000 1.029 142 S CA 1.115 59.312 58.200 -0.005 0.000 0.988 142 S CB -0.630 62.575 63.200 0.008 0.000 0.838 142 S HN 0.637 nan 8.310 nan 0.000 0.462 143 G N 0.130 108.973 108.800 0.072 0.000 3.233 143 G HA2 0.385 4.343 3.960 -0.003 0.000 0.234 143 G HA3 0.385 4.343 3.960 -0.003 0.000 0.234 143 G C 1.085 176.051 174.900 0.110 0.000 1.137 143 G CA 0.347 45.493 45.100 0.078 0.000 0.763 143 G HN 0.493 nan 8.290 nan 0.000 0.549 144 G N 0.739 109.640 108.800 0.170 0.000 2.418 144 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.217 144 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.217 144 G C 1.715 176.698 174.900 0.138 0.000 1.158 144 G CA 0.658 45.939 45.100 0.301 0.000 0.771 144 G HN 0.365 nan 8.290 nan 0.000 0.545 145 Q N 0.121 119.965 119.800 0.073 0.000 2.167 145 Q HA -0.008 4.330 4.340 -0.003 0.000 0.202 145 Q C 2.923 178.900 176.000 -0.038 0.000 0.970 145 Q CA 0.817 56.629 55.803 0.015 0.000 0.855 145 Q CB -0.530 28.220 28.738 0.020 0.000 0.911 145 Q HN 0.438 nan 8.270 nan 0.000 0.438 146 V N 0.861 120.757 119.914 -0.030 0.000 2.323 146 V HA -0.204 3.914 4.120 -0.003 0.000 0.244 146 V C 2.318 178.365 176.094 -0.079 0.000 1.041 146 V CA 1.196 63.471 62.300 -0.042 0.000 1.025 146 V CB -0.475 31.334 31.823 -0.024 0.000 0.656 146 V HN 0.193 nan 8.190 nan 0.000 0.451 147 L N 0.067 121.215 121.223 -0.126 0.000 2.275 147 L HA -0.145 4.193 4.340 -0.003 0.000 0.215 147 L C 2.429 179.118 176.870 -0.303 0.000 1.119 147 L CA 1.604 56.334 54.840 -0.184 0.000 0.790 147 L CB -0.584 41.305 42.059 -0.284 0.000 0.919 147 L HN 0.304 nan 8.230 nan 0.000 0.443 148 K N 0.508 120.595 120.400 -0.521 0.000 2.001 148 K HA -0.198 4.120 4.320 -0.003 0.000 0.208 148 K C 2.096 178.560 176.600 -0.227 0.000 1.048 148 K CA 1.412 57.339 56.287 -0.601 0.000 0.932 148 K CB 0.047 32.313 32.500 -0.390 0.000 0.715 148 K HN 0.174 nan 8.250 nan 0.000 0.437 149 K N 0.591 120.911 120.400 -0.133 0.000 2.026 149 K HA -0.120 4.197 4.320 -0.003 0.000 0.208 149 K C 2.202 178.771 176.600 -0.051 0.000 1.048 149 K CA 1.769 58.014 56.287 -0.070 0.000 0.929 149 K CB -0.246 32.226 32.500 -0.047 0.000 0.713 149 K HN 0.200 nan 8.250 nan 0.000 0.439 150 I N 1.154 121.710 120.570 -0.023 0.000 2.194 150 I HA -0.326 3.842 4.170 -0.003 0.000 0.246 150 I C 2.528 178.641 176.117 -0.006 0.000 1.093 150 I CA 1.272 62.586 61.300 0.023 0.000 1.355 150 I CB -0.389 37.684 38.000 0.121 0.000 1.046 150 I HN 0.206 nan 8.210 nan 0.000 0.413 151 A N 0.025 122.838 122.820 -0.011 0.000 1.898 151 A HA -0.232 4.085 4.320 -0.003 0.000 0.216 151 A C 2.228 179.708 177.584 -0.173 0.000 1.181 151 A CA 1.324 53.263 52.037 -0.164 0.000 0.620 151 A CB -0.562 18.290 19.000 -0.248 0.000 0.819 151 A HN 0.467 nan 8.150 nan 0.000 0.442 152 Q N -0.088 119.646 119.800 -0.110 0.000 2.077 152 Q HA -0.251 4.087 4.340 -0.003 0.000 0.206 152 Q C 2.076 178.041 176.000 -0.059 0.000 0.989 152 Q CA 2.031 57.792 55.803 -0.071 0.000 0.853 152 Q CB -0.300 28.408 28.738 -0.050 0.000 0.907 152 Q HN 0.903 nan 8.270 nan 0.000 0.418 153 K N -0.648 119.718 120.400 -0.057 0.000 2.314 153 K HA 0.175 4.493 4.320 -0.003 0.000 0.198 153 K C 1.840 178.407 176.600 -0.055 0.000 1.045 153 K CA 0.848 57.107 56.287 -0.046 0.000 0.988 153 K CB 0.146 32.624 32.500 -0.036 0.000 0.783 153 K HN 0.059 nan 8.250 nan 0.000 0.484 154 A N 1.542 124.314 122.820 -0.081 0.000 1.975 154 A HA 0.151 4.469 4.320 -0.003 0.000 0.215 154 A C 2.021 179.545 177.584 -0.099 0.000 1.170 154 A CA 0.431 52.409 52.037 -0.098 0.000 0.656 154 A CB -0.265 18.651 19.000 -0.141 0.000 0.821 154 A HN 0.249 nan 8.150 nan 0.000 0.449 155 L N -1.458 119.699 121.223 -0.109 0.000 2.354 155 L HA 0.048 4.386 4.340 -0.003 0.000 0.212 155 L C 0.522 177.394 176.870 0.002 0.000 1.091 155 L CA 0.543 55.346 54.840 -0.061 0.000 0.828 155 L CB -0.161 41.844 42.059 -0.090 0.000 0.973 155 L HN 0.400 nan 8.230 nan 0.000 0.461 156 D N 1.353 121.745 120.400 -0.013 0.000 2.699 156 D HA -0.161 4.477 4.640 -0.003 0.000 0.239 156 D C -0.252 176.060 176.300 0.020 0.000 1.136 156 D CA 0.231 54.231 54.000 -0.001 0.000 0.668 156 D CB -0.659 40.140 40.800 -0.002 0.000 1.060 156 D HN -0.016 nan 8.370 nan 0.000 0.429 157 L N 0.978 122.218 121.223 0.028 0.000 2.482 157 L HA 0.319 4.657 4.340 -0.003 0.000 0.273 157 L C -0.861 176.015 176.870 0.009 0.000 1.228 157 L CA -0.461 54.402 54.840 0.039 0.000 0.827 157 L CB -0.391 41.682 42.059 0.023 0.000 1.099 157 L HN 0.138 nan 8.230 nan 0.000 0.494 158 P HA 0.164 nan 4.420 nan 0.000 0.279 158 P C -0.763 176.511 177.300 -0.044 0.000 1.252 158 P CA -0.589 62.512 63.100 0.002 0.000 0.811 158 P CB 0.890 32.612 31.700 0.036 0.000 1.035 159 S N 0.411 116.085 115.700 -0.044 0.000 3.864 159 S HA 0.046 4.514 4.470 -0.003 0.000 0.202 159 S C 1.241 175.791 174.600 -0.084 0.000 1.402 159 S CA -0.093 58.069 58.200 -0.064 0.000 1.072 159 S CB -1.170 62.003 63.200 -0.044 0.000 1.383 159 S HN 0.550 nan 8.310 nan 0.000 0.458 160 S N 0.367 115.988 115.700 -0.133 0.000 2.577 160 S HA 0.314 4.782 4.470 -0.003 0.000 0.219 160 S C 1.384 175.849 174.600 -0.225 0.000 0.962 160 S CA 0.067 58.173 58.200 -0.156 0.000 0.921 160 S CB -0.097 63.020 63.200 -0.138 0.000 0.789 160 S HN 0.753 nan 8.310 nan 0.000 0.497 161 G N 0.981 109.648 108.800 -0.221 0.000 2.341 161 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.292 161 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.292 161 G C -0.279 174.455 174.900 -0.276 0.000 1.021 161 G CA 0.644 45.621 45.100 -0.204 0.000 0.905 161 G HN 0.665 nan 8.290 nan 0.000 0.508 162 E N -2.408 117.494 120.200 -0.497 0.000 2.413 162 E HA 0.572 4.920 4.350 -0.003 0.000 0.277 162 E C 0.751 176.796 176.600 -0.925 0.000 0.958 162 E CA -0.553 55.494 56.400 -0.589 0.000 0.779 162 E CB 1.598 30.955 29.700 -0.571 0.000 1.278 162 E HN 1.129 nan 8.360 nan 0.000 0.456 163 G N 0.613 109.135 108.800 -0.464 0.000 2.253 163 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.209 163 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.209 163 G C 0.401 175.525 174.900 0.373 0.000 0.997 163 G CA -0.025 44.991 45.100 -0.140 0.000 0.640 163 G HN 0.373 nan 8.290 nan 0.000 0.496 164 L N 0.585 121.948 121.223 0.232 0.000 3.229 164 L HA 0.521 4.859 4.340 -0.003 0.000 0.286 164 L C 2.378 179.421 176.870 0.289 0.000 1.239 164 L CA 0.506 55.611 54.840 0.441 0.000 1.035 164 L CB 0.518 42.838 42.059 0.435 0.000 1.408 164 L HN 0.252 nan 8.230 nan 0.000 0.593 165 A N 0.561 123.451 122.820 0.117 0.000 2.024 165 A HA -0.268 4.050 4.320 -0.003 0.000 0.220 165 A C 1.982 179.510 177.584 -0.094 0.000 1.164 165 A CA 1.496 53.532 52.037 -0.001 0.000 0.643 165 A CB -0.565 18.404 19.000 -0.053 0.000 0.806 165 A HN 0.500 nan 8.150 nan 0.000 0.451 166 F N -0.112 119.690 119.950 -0.245 0.000 2.192 166 F HA -0.187 4.338 4.527 -0.004 0.000 0.301 166 F C 1.392 176.850 175.800 -0.569 0.000 1.079 166 F CA 1.464 59.163 58.000 -0.501 0.000 1.303 166 F CB -0.350 38.288 39.000 -0.603 0.000 1.024 166 F HN 0.212 nan 8.300 nan 0.000 0.494 167 F N 0.043 119.900 119.950 -0.154 0.000 2.802 167 F HA 0.117 4.642 4.527 -0.003 0.000 0.300 167 F C 0.772 176.479 175.800 -0.154 0.000 1.168 167 F CA 0.453 58.354 58.000 -0.165 0.000 1.433 167 F CB -0.777 38.276 39.000 0.088 0.000 1.115 167 F HN -0.287 nan 8.300 nan 0.000 0.582 168 T N 0.478 114.955 114.554 -0.129 0.000 2.786 168 T HA 0.344 4.692 4.350 -0.003 0.000 0.283 168 T C -0.802 173.745 174.700 -0.255 0.000 0.992 168 T CA -0.309 61.744 62.100 -0.078 0.000 0.954 168 T CB 0.535 69.379 68.868 -0.040 0.000 0.934 168 T HN -0.244 nan 8.240 nan 0.000 0.440 169 F N 5.723 125.552 119.950 -0.202 0.000 2.334 169 F HA 0.291 4.816 4.527 -0.003 0.000 0.365 169 F C -0.957 174.730 175.800 -0.190 0.000 1.124 169 F CA -2.317 55.533 58.000 -0.250 0.000 1.166 169 F CB 1.188 40.005 39.000 -0.305 0.000 1.355 169 F HN 0.413 nan 8.300 nan 0.000 0.532 170 P HA -0.176 nan 4.420 nan 0.000 0.218 170 P C 0.145 177.431 177.300 -0.024 0.000 1.148 170 P CA 1.488 64.564 63.100 -0.040 0.000 0.822 170 P CB 0.220 31.885 31.700 -0.059 0.000 0.784 171 N N -0.593 118.090 118.700 -0.028 0.000 2.313 171 N HA 0.196 4.934 4.740 -0.003 0.000 0.207 171 N C 0.173 175.643 175.510 -0.066 0.000 1.141 171 N CA -0.099 52.937 53.050 -0.024 0.000 0.830 171 N CB -0.001 38.488 38.487 0.004 0.000 1.008 171 N HN 0.202 nan 8.380 nan 0.000 0.481 172 I N 0.802 121.316 120.570 -0.093 0.000 2.437 172 I HA 0.264 4.432 4.170 -0.003 0.000 0.279 172 I C 0.790 176.863 176.117 -0.073 0.000 1.028 172 I CA -0.451 60.754 61.300 -0.158 0.000 1.142 172 I CB 1.491 39.278 38.000 -0.356 0.000 1.266 172 I HN 0.055 nan 8.210 nan 0.000 0.461 173 A N 4.053 126.853 122.820 -0.033 0.000 1.873 173 A HA -0.058 4.260 4.320 -0.003 0.000 0.215 173 A C 1.234 178.811 177.584 -0.011 0.000 1.186 173 A CA 1.177 53.207 52.037 -0.013 0.000 0.616 173 A CB 0.049 19.050 19.000 0.002 0.000 0.823 173 A HN 0.544 nan 8.150 nan 0.000 0.442 174 S N -1.853 113.845 115.700 -0.003 0.000 2.707 174 S HA 0.564 5.032 4.470 -0.003 0.000 0.312 174 S C 0.711 175.318 174.600 0.012 0.000 1.116 174 S CA -0.011 58.191 58.200 0.004 0.000 1.078 174 S CB 1.280 64.488 63.200 0.014 0.000 0.997 174 S HN 0.768 nan 8.310 nan 0.000 0.477 175 A N 3.877 126.686 122.820 -0.017 0.000 1.902 175 A HA -0.067 4.251 4.320 -0.003 0.000 0.217 175 A C 2.323 179.923 177.584 0.027 0.000 1.181 175 A CA 2.449 54.471 52.037 -0.025 0.000 0.623 175 A CB -1.615 17.347 19.000 -0.065 0.000 0.818 175 A HN 1.077 nan 8.150 nan 0.000 0.443 176 T N -1.796 112.767 114.554 0.015 0.000 2.708 176 T HA -0.170 4.178 4.350 -0.003 0.000 0.266 176 T C 1.808 176.518 174.700 0.017 0.000 1.037 176 T CA 1.815 63.924 62.100 0.015 0.000 1.146 176 T CB -0.300 68.573 68.868 0.009 0.000 0.865 176 T HN 0.347 nan 8.240 nan 0.000 0.435 177 K N 0.348 120.762 120.400 0.023 0.000 2.211 177 K HA 0.225 4.543 4.320 -0.003 0.000 0.203 177 K C 1.698 178.291 176.600 -0.010 0.000 1.050 177 K CA 0.744 57.036 56.287 0.009 0.000 0.945 177 K CB -0.635 31.875 32.500 0.017 0.000 0.732 177 K HN 0.459 nan 8.250 nan 0.000 0.451 178 F N 1.733 121.621 119.950 -0.104 0.000 2.128 178 F HA -0.121 4.403 4.527 -0.004 0.000 0.295 178 F C 1.548 177.272 175.800 -0.126 0.000 1.100 178 F CA 1.501 59.400 58.000 -0.168 0.000 1.260 178 F CB 0.074 38.932 39.000 -0.237 0.000 1.009 178 F HN -0.163 nan 8.300 nan 0.000 0.476 179 K N -0.147 120.222 120.400 -0.050 0.000 2.147 179 K HA -0.214 4.104 4.320 -0.003 0.000 0.205 179 K C 2.120 178.685 176.600 -0.059 0.000 1.049 179 K CA 1.664 57.916 56.287 -0.057 0.000 0.936 179 K CB -0.305 32.207 32.500 0.020 0.000 0.722 179 K HN 0.459 nan 8.250 nan 0.000 0.446 180 Q N 0.380 120.141 119.800 -0.065 0.000 2.079 180 Q HA -0.149 4.189 4.340 -0.003 0.000 0.200 180 Q C 2.139 178.089 176.000 -0.083 0.000 0.974 180 Q CA 0.965 56.742 55.803 -0.044 0.000 0.840 180 Q CB -0.050 28.670 28.738 -0.030 0.000 0.898 180 Q HN 0.177 nan 8.270 nan 0.000 0.430 181 L N -0.445 120.670 121.223 -0.179 0.000 2.056 181 L HA -0.164 4.174 4.340 -0.003 0.000 0.207 181 L C 2.032 178.785 176.870 -0.194 0.000 1.078 181 L CA 1.719 56.443 54.840 -0.194 0.000 0.749 181 L CB -0.745 41.147 42.059 -0.278 0.000 0.901 181 L HN 0.173 nan 8.230 nan 0.000 0.433 182 Y N 0.203 120.211 120.300 -0.488 0.000 2.181 182 Y HA -0.232 4.315 4.550 -0.004 0.000 0.288 182 Y C 2.913 178.754 175.900 -0.098 0.000 1.146 182 Y CA 2.046 59.957 58.100 -0.316 0.000 1.164 182 Y CB -0.129 38.066 38.460 -0.442 0.000 0.982 182 Y HN 0.149 nan 8.280 nan 0.000 0.515 183 R N -0.889 119.701 120.500 0.149 0.000 2.073 183 R HA -0.173 4.165 4.340 -0.003 0.000 0.234 183 R C 2.719 179.003 176.300 -0.027 0.000 1.134 183 R CA 1.424 57.577 56.100 0.089 0.000 0.952 183 R CB -0.597 29.761 30.300 0.097 0.000 0.850 183 R HN 0.302 nan 8.270 nan 0.000 0.433 184 S N 0.059 115.737 115.700 -0.037 0.000 2.370 184 S HA -0.124 4.344 4.470 -0.003 0.000 0.226 184 S C 1.955 176.508 174.600 -0.079 0.000 1.033 184 S CA 1.049 59.219 58.200 -0.051 0.000 1.011 184 S CB -0.076 63.099 63.200 -0.042 0.000 0.852 184 S HN 0.269 nan 8.310 nan 0.000 0.457 185 R N 0.553 120.989 120.500 -0.107 0.000 2.075 185 R HA 0.014 4.352 4.340 -0.003 0.000 0.232 185 R C 2.397 178.581 176.300 -0.193 0.000 1.126 185 R CA 1.478 57.487 56.100 -0.150 0.000 0.963 185 R CB -0.988 29.204 30.300 -0.180 0.000 0.858 185 R HN 0.565 nan 8.270 nan 0.000 0.435 186 M N 1.048 120.514 119.600 -0.224 0.000 2.175 186 M HA -0.100 4.378 4.480 -0.003 0.000 0.264 186 M C 1.049 177.261 176.300 -0.147 0.000 1.063 186 M CA 1.549 56.721 55.300 -0.214 0.000 1.119 186 M CB -0.008 32.454 32.600 -0.229 0.000 1.377 186 M HN -0.034 nan 8.290 nan 0.000 0.415 187 N N -0.171 118.458 118.700 -0.118 0.000 2.396 187 N HA -0.099 4.639 4.740 -0.003 0.000 0.180 187 N C 1.648 177.115 175.510 -0.070 0.000 1.028 187 N CA 1.198 54.197 53.050 -0.085 0.000 0.893 187 N CB -0.306 38.143 38.487 -0.063 0.000 0.967 187 N HN 0.339 nan 8.380 nan 0.000 0.440 188 S N 0.190 115.842 115.700 -0.079 0.000 2.522 188 S HA 0.129 4.597 4.470 -0.003 0.000 0.227 188 S C 0.677 175.238 174.600 -0.065 0.000 0.986 188 S CA -0.164 57.996 58.200 -0.067 0.000 0.929 188 S CB -0.129 63.029 63.200 -0.071 0.000 0.769 188 S HN 0.165 nan 8.310 nan 0.000 0.529 189 L N 2.616 123.794 121.223 -0.076 0.000 2.499 189 L HA 0.206 4.544 4.340 -0.003 0.000 0.273 189 L C 0.634 177.481 176.870 -0.039 0.000 1.195 189 L CA -0.126 54.677 54.840 -0.061 0.000 0.882 189 L CB 0.323 42.343 42.059 -0.065 0.000 1.133 189 L HN 0.203 nan 8.230 nan 0.000 0.483 190 E N 5.258 125.441 120.200 -0.028 0.000 2.223 190 E HA 0.380 4.728 4.350 -0.003 0.000 0.282 190 E C -0.875 175.719 176.600 -0.011 0.000 1.046 190 E CA 0.018 56.407 56.400 -0.019 0.000 0.857 190 E CB 0.946 30.637 29.700 -0.015 0.000 1.055 190 E HN 0.441 nan 8.360 nan 0.000 0.409 191 M N 2.135 121.730 119.600 -0.009 0.000 2.433 191 M HA 0.191 4.669 4.480 -0.003 0.000 0.290 191 M C 0.079 176.378 176.300 -0.001 0.000 1.173 191 M CA -0.915 54.384 55.300 -0.002 0.000 0.905 191 M CB 2.231 34.830 32.600 -0.002 0.000 1.692 191 M HN 0.366 nan 8.290 nan 0.000 0.462 192 T N -1.410 113.146 114.554 0.003 0.000 2.828 192 T HA 0.329 4.677 4.350 -0.003 0.000 0.290 192 T C -2.194 172.508 174.700 0.003 0.000 1.019 192 T CA -1.368 60.733 62.100 0.003 0.000 1.031 192 T CB 0.655 69.525 68.868 0.004 0.000 1.001 192 T HN 0.345 nan 8.240 nan 0.000 0.531 193 P HA -0.103 nan 4.420 nan 0.000 0.216 193 P C 1.700 179.004 177.300 0.006 0.000 1.153 193 P CA 1.693 64.795 63.100 0.004 0.000 0.858 193 P CB -0.305 31.396 31.700 0.003 0.000 0.789 194 A N -0.794 122.030 122.820 0.007 0.000 1.902 194 A HA -0.161 4.156 4.320 -0.003 0.000 0.217 194 A C 2.352 179.943 177.584 0.012 0.000 1.181 194 A CA 1.817 53.859 52.037 0.009 0.000 0.623 194 A CB -1.684 17.321 19.000 0.009 0.000 0.818 194 A HN 0.024 nan 8.150 nan 0.000 0.443 195 V N 0.004 119.925 119.914 0.013 0.000 2.287 195 V HA -0.283 3.835 4.120 -0.003 0.000 0.248 195 V C 2.658 178.762 176.094 0.018 0.000 1.053 195 V CA 2.401 64.711 62.300 0.017 0.000 1.027 195 V CB -0.808 31.025 31.823 0.017 0.000 0.646 195 V HN 0.664 nan 8.190 nan 0.000 0.447 196 R N -0.201 120.306 120.500 0.012 0.000 2.083 196 R HA -0.223 4.114 4.340 -0.003 0.000 0.237 196 R C 2.500 178.808 176.300 0.014 0.000 1.137 196 R CA 1.890 57.996 56.100 0.010 0.000 0.951 196 R CB -0.421 29.881 30.300 0.004 0.000 0.851 196 R HN 0.531 nan 8.270 nan 0.000 0.434 197 Q N 0.801 120.609 119.800 0.013 0.000 2.181 197 Q HA -0.188 4.150 4.340 -0.003 0.000 0.205 197 Q C 1.733 177.743 176.000 0.017 0.000 0.980 197 Q CA 1.604 57.415 55.803 0.014 0.000 0.862 197 Q CB -0.015 28.730 28.738 0.011 0.000 0.905 197 Q HN 0.405 nan 8.270 nan 0.000 0.429 198 R N -0.539 119.973 120.500 0.019 0.000 2.119 198 R HA 0.003 4.341 4.340 -0.003 0.000 0.222 198 R C 2.398 178.714 176.300 0.027 0.000 1.088 198 R CA 0.932 57.046 56.100 0.023 0.000 0.984 198 R CB 0.009 30.324 30.300 0.025 0.000 0.884 198 R HN 0.108 nan 8.270 nan 0.000 0.447 199 V N 1.459 121.391 119.914 0.030 0.000 2.358 199 V HA -0.198 3.920 4.120 -0.003 0.000 0.246 199 V C 2.239 178.351 176.094 0.030 0.000 1.047 199 V CA 1.532 63.854 62.300 0.036 0.000 1.035 199 V CB -0.286 31.559 31.823 0.036 0.000 0.658 199 V HN 0.240 nan 8.190 nan 0.000 0.452 200 I N -0.028 120.559 120.570 0.029 0.000 2.226 200 I HA -0.233 3.935 4.170 -0.003 0.000 0.245 200 I C 2.577 178.714 176.117 0.034 0.000 1.100 200 I CA 1.619 62.941 61.300 0.037 0.000 1.374 200 I CB -0.284 37.734 38.000 0.030 0.000 1.057 200 I HN 0.325 nan 8.210 nan 0.000 0.413 201 E N 1.017 121.231 120.200 0.023 0.000 2.106 201 E HA -0.263 4.085 4.350 -0.003 0.000 0.192 201 E C 1.929 178.532 176.600 0.005 0.000 0.984 201 E CA 1.175 57.585 56.400 0.017 0.000 0.806 201 E CB 0.025 29.734 29.700 0.015 0.000 0.750 201 E HN 0.259 nan 8.360 nan 0.000 0.458 202 E N -0.338 119.859 120.200 -0.006 0.000 2.152 202 E HA -0.006 4.342 4.350 -0.003 0.000 0.192 202 E C 1.710 178.222 176.600 -0.147 0.000 0.983 202 E CA 1.073 57.438 56.400 -0.059 0.000 0.818 202 E CB -0.347 29.334 29.700 -0.032 0.000 0.758 202 E HN 0.300 nan 8.360 nan 0.000 0.467 203 A N 0.901 123.689 122.820 -0.052 0.000 1.902 203 A HA -0.214 4.104 4.320 -0.003 0.000 0.217 203 A C 2.019 179.671 177.584 0.113 0.000 1.181 203 A CA 1.742 53.782 52.037 0.006 0.000 0.623 203 A CB -0.386 18.697 19.000 0.138 0.000 0.818 203 A HN 0.180 nan 8.150 nan 0.000 0.443 204 K N -0.920 119.545 120.400 0.108 0.000 2.097 204 K HA -0.096 4.222 4.320 -0.003 0.000 0.206 204 K C 2.085 178.730 176.600 0.075 0.000 1.049 204 K CA 1.671 58.038 56.287 0.133 0.000 0.933 204 K CB -0.431 32.104 32.500 0.058 0.000 0.717 204 K HN 0.464 nan 8.250 nan 0.000 0.442 205 T N 1.225 115.771 114.554 -0.014 0.000 2.720 205 T HA -0.174 4.174 4.350 -0.003 0.000 0.268 205 T C 1.986 176.606 174.700 -0.133 0.000 1.037 205 T CA 1.450 63.515 62.100 -0.058 0.000 1.144 205 T CB -0.255 68.584 68.868 -0.049 0.000 0.864 205 T HN 0.345 nan 8.240 nan 0.000 0.444 206 A N 0.802 123.480 122.820 -0.236 0.000 1.883 206 A HA -0.030 4.288 4.320 -0.003 0.000 0.217 206 A C 2.000 179.385 177.584 -0.331 0.000 1.186 206 A CA 1.427 53.250 52.037 -0.356 0.000 0.624 206 A CB -1.059 17.634 19.000 -0.512 0.000 0.822 206 A HN 0.495 nan 8.150 nan 0.000 0.444 207 F N -0.075 119.776 119.950 -0.165 0.000 2.171 207 F HA -0.107 4.418 4.527 -0.003 0.000 0.300 207 F C 2.101 177.828 175.800 -0.122 0.000 1.090 207 F CA 1.304 59.232 58.000 -0.120 0.000 1.293 207 F CB -0.327 38.628 39.000 -0.074 0.000 1.013 207 F HN 0.095 nan 8.300 nan 0.000 0.486 208 L N -0.538 120.716 121.223 0.053 0.000 2.141 208 L HA -0.204 4.134 4.340 -0.003 0.000 0.209 208 L C 2.188 178.988 176.870 -0.118 0.000 1.094 208 L CA 0.872 55.705 54.840 -0.012 0.000 0.763 208 L CB -0.580 41.472 42.059 -0.012 0.000 0.908 208 L HN 0.207 nan 8.230 nan 0.000 0.437 209 L N -0.661 120.411 121.223 -0.252 0.000 2.156 209 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 209 L C 1.996 178.659 176.870 -0.345 0.000 1.095 209 L CA 1.094 55.696 54.840 -0.396 0.000 0.770 209 L CB -0.497 41.053 42.059 -0.849 0.000 0.914 209 L HN 0.308 nan 8.230 nan 0.000 0.439 210 N N 0.237 118.736 118.700 -0.335 0.000 2.171 210 N HA -0.076 4.662 4.740 -0.003 0.000 0.184 210 N C 1.886 177.016 175.510 -0.634 0.000 1.021 210 N CA 0.971 53.758 53.050 -0.439 0.000 0.854 210 N CB -0.060 38.209 38.487 -0.364 0.000 0.994 210 N HN 0.188 nan 8.380 nan 0.000 0.426 211 I N 0.817 121.250 120.570 -0.229 0.000 2.226 211 I HA -0.319 3.849 4.170 -0.003 0.000 0.245 211 I C 2.266 178.379 176.117 -0.006 0.000 1.100 211 I CA 1.209 62.518 61.300 0.015 0.000 1.374 211 I CB -0.322 37.752 38.000 0.123 0.000 1.057 211 I HN 0.290 nan 8.210 nan 0.000 0.413 212 Q N 0.768 120.525 119.800 -0.072 0.000 2.167 212 Q HA -0.197 4.141 4.340 -0.003 0.000 0.202 212 Q C 2.046 178.009 176.000 -0.061 0.000 0.970 212 Q CA 1.431 57.207 55.803 -0.045 0.000 0.855 212 Q CB -0.767 27.934 28.738 -0.062 0.000 0.911 212 Q HN 0.414 nan 8.270 nan 0.000 0.438 213 L N -0.282 120.856 121.223 -0.143 0.000 2.056 213 L HA -0.009 4.329 4.340 -0.003 0.000 0.207 213 L C 1.736 178.561 176.870 -0.075 0.000 1.078 213 L CA 1.613 56.371 54.840 -0.137 0.000 0.749 213 L CB -0.547 41.401 42.059 -0.185 0.000 0.901 213 L HN 0.167 nan 8.230 nan 0.000 0.433 214 F N 0.396 120.344 119.950 -0.003 0.000 2.126 214 F HA -0.180 4.345 4.527 -0.003 0.000 0.299 214 F C 2.493 178.293 175.800 0.001 0.000 1.096 214 F CA 1.401 59.398 58.000 -0.004 0.000 1.255 214 F CB -1.170 37.935 39.000 0.176 0.000 0.997 214 F HN 0.155 nan 8.300 nan 0.000 0.479 215 E N 0.115 120.445 120.200 0.216 0.000 2.058 215 E HA -0.226 4.122 4.350 -0.003 0.000 0.194 215 E C 2.191 178.827 176.600 0.059 0.000 0.997 215 E CA 1.527 58.007 56.400 0.133 0.000 0.801 215 E CB -0.326 29.429 29.700 0.091 0.000 0.746 215 E HN 0.488 nan 8.360 nan 0.000 0.450 216 E N 0.057 120.261 120.200 0.007 0.000 2.072 216 E HA -0.160 4.188 4.350 -0.003 0.000 0.191 216 E C 1.960 178.529 176.600 -0.052 0.000 0.985 216 E CA 0.772 57.151 56.400 -0.035 0.000 0.801 216 E CB -0.051 29.615 29.700 -0.056 0.000 0.750 216 E HN 0.206 nan 8.360 nan 0.000 0.452 217 L N 0.547 121.705 121.223 -0.108 0.000 2.042 217 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 217 L C 2.794 179.620 176.870 -0.074 0.000 1.076 217 L CA 1.327 56.041 54.840 -0.210 0.000 0.749 217 L CB -0.501 41.183 42.059 -0.626 0.000 0.893 217 L HN 0.244 nan 8.230 nan 0.000 0.432 218 Q N 0.240 120.063 119.800 0.038 0.000 2.084 218 Q HA -0.210 4.128 4.340 -0.003 0.000 0.202 218 Q C 2.117 178.202 176.000 0.141 0.000 0.978 218 Q CA 1.542 57.461 55.803 0.193 0.000 0.844 218 Q CB -0.053 28.829 28.738 0.239 0.000 0.898 218 Q HN 0.301 nan 8.270 nan 0.000 0.426 219 E N -0.198 120.049 120.200 0.078 0.000 2.077 219 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 219 E C 2.002 178.630 176.600 0.046 0.000 0.989 219 E CA 1.162 57.581 56.400 0.032 0.000 0.800 219 E CB -0.158 29.482 29.700 -0.101 0.000 0.746 219 E HN 0.428 nan 8.360 nan 0.000 0.452 220 L N 0.406 121.644 121.223 0.024 0.000 2.093 220 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 220 L C 2.580 179.509 176.870 0.098 0.000 1.085 220 L CA 0.632 55.497 54.840 0.043 0.000 0.755 220 L CB -0.377 41.692 42.059 0.016 0.000 0.904 220 L HN 0.118 nan 8.230 nan 0.000 0.435 221 L N -0.593 120.699 121.223 0.114 0.000 1.994 221 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 221 L C 2.885 179.831 176.870 0.128 0.000 1.071 221 L CA 1.995 56.910 54.840 0.126 0.000 0.745 221 L CB -1.129 41.026 42.059 0.160 0.000 0.892 221 L HN 0.454 nan 8.230 nan 0.000 0.431 222 T N -2.803 111.848 114.554 0.163 0.000 2.588 222 T HA -0.175 4.173 4.350 -0.003 0.000 0.261 222 T C 1.033 175.795 174.700 0.104 0.000 1.069 222 T CA 0.635 62.813 62.100 0.130 0.000 1.172 222 T CB -0.758 68.202 68.868 0.153 0.000 0.863 222 T HN 0.182 nan 8.240 nan 0.000 0.408 223 H N 0.000 119.091 119.070 0.035 0.000 2.539 223 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 223 H CA 0.000 56.065 56.048 0.028 0.000 1.023 223 H CB 0.000 29.777 29.762 0.024 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496