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 1n3u_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 0.000 177.288 177.300 -0.020 0.000 1.155 10 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 10 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 11 Q N -0.075 119.714 119.800 -0.019 0.000 1.961 11 Q HA 0.067 4.410 4.340 0.005 0.000 0.197 11 Q C -0.125 175.860 176.000 -0.026 0.000 0.977 11 Q CA 1.498 57.289 55.803 -0.020 0.000 0.830 11 Q CB -0.424 28.304 28.738 -0.017 0.000 0.896 11 Q HN 0.410 nan 8.270 nan 0.000 0.437 12 D N 0.819 121.203 120.400 -0.026 0.000 2.487 12 D HA -0.082 4.561 4.640 0.005 0.000 0.243 12 D C 1.194 177.467 176.300 -0.045 0.000 1.154 12 D CA 0.070 54.050 54.000 -0.033 0.000 0.876 12 D CB 0.904 41.687 40.800 -0.029 0.000 1.161 12 D HN 0.165 nan 8.370 nan 0.000 0.478 13 L N 4.028 125.217 121.223 -0.057 0.000 2.021 13 L HA -0.314 4.029 4.340 0.005 0.000 0.215 13 L C 2.240 179.040 176.870 -0.116 0.000 1.074 13 L CA 2.271 57.063 54.840 -0.081 0.000 0.760 13 L CB -0.915 41.093 42.059 -0.086 0.000 0.889 13 L HN 0.505 nan 8.230 nan 0.000 0.433 14 S N -1.803 113.836 115.700 -0.101 0.000 2.419 14 S HA -0.163 4.310 4.470 0.005 0.000 0.235 14 S C 1.798 176.360 174.600 -0.064 0.000 1.019 14 S CA 1.129 59.268 58.200 -0.103 0.000 0.982 14 S CB -0.537 62.654 63.200 -0.016 0.000 0.789 14 S HN 0.561 nan 8.310 nan 0.000 0.490 15 E N 1.838 122.011 120.200 -0.044 0.000 2.060 15 E HA 0.209 4.562 4.350 0.005 0.000 0.189 15 E C 2.525 179.105 176.600 -0.033 0.000 0.974 15 E CA 1.076 57.463 56.400 -0.023 0.000 0.808 15 E CB -0.895 28.795 29.700 -0.018 0.000 0.768 15 E HN 0.572 nan 8.360 nan 0.000 0.453 16 A N 1.422 124.214 122.820 -0.047 0.000 1.917 16 A HA -0.177 4.146 4.320 0.005 0.000 0.219 16 A C 2.397 179.950 177.584 -0.052 0.000 1.182 16 A CA 1.256 53.267 52.037 -0.044 0.000 0.633 16 A CB -0.784 18.189 19.000 -0.046 0.000 0.819 16 A HN 0.179 nan 8.150 nan 0.000 0.448 17 L N -0.756 120.406 121.223 -0.101 0.000 1.994 17 L HA -0.214 4.129 4.340 0.005 0.000 0.208 17 L C 2.677 179.550 176.870 0.006 0.000 1.071 17 L CA 2.057 56.822 54.840 -0.125 0.000 0.745 17 L CB -0.437 41.347 42.059 -0.459 0.000 0.892 17 L HN 0.481 nan 8.230 nan 0.000 0.431 18 K N 0.219 120.641 120.400 0.037 0.000 2.044 18 K HA -0.291 4.032 4.320 0.005 0.000 0.210 18 K C 2.071 178.686 176.600 0.025 0.000 1.049 18 K CA 2.110 58.461 56.287 0.108 0.000 0.927 18 K CB -0.087 32.466 32.500 0.090 0.000 0.713 18 K HN 0.298 nan 8.250 nan 0.000 0.443 19 E N -0.462 119.737 120.200 -0.001 0.000 2.107 19 E HA -0.124 4.229 4.350 0.005 0.000 0.191 19 E C 1.618 178.202 176.600 -0.027 0.000 0.982 19 E CA 0.851 57.239 56.400 -0.020 0.000 0.809 19 E CB -0.078 29.611 29.700 -0.018 0.000 0.756 19 E HN 0.441 nan 8.360 nan 0.000 0.459 20 A N 0.300 123.108 122.820 -0.019 0.000 2.168 20 A HA -0.071 4.252 4.320 0.005 0.000 0.215 20 A C 1.980 179.542 177.584 -0.037 0.000 1.152 20 A CA 1.543 53.568 52.037 -0.020 0.000 0.716 20 A CB -0.312 18.683 19.000 -0.009 0.000 0.794 20 A HN 0.399 nan 8.150 nan 0.000 0.465 21 T N -4.180 110.341 114.554 -0.056 0.000 3.084 21 T HA 0.239 4.592 4.350 0.005 0.000 0.270 21 T C 1.305 175.825 174.700 -0.301 0.000 1.008 21 T CA 0.383 62.362 62.100 -0.201 0.000 0.900 21 T CB 0.161 68.943 68.868 -0.144 0.000 1.084 21 T HN 0.354 nan 8.240 nan 0.000 0.538 22 K N 1.716 122.024 120.400 -0.153 0.000 2.063 22 K HA -0.143 4.180 4.320 0.005 0.000 0.208 22 K C 2.239 178.777 176.600 -0.103 0.000 1.048 22 K CA 1.569 57.776 56.287 -0.132 0.000 0.928 22 K CB -0.055 32.394 32.500 -0.086 0.000 0.713 22 K HN 0.561 nan 8.250 nan 0.000 0.442 23 E N 0.275 120.415 120.200 -0.099 0.000 2.007 23 E HA -0.181 4.171 4.350 0.005 0.000 0.194 23 E C 1.885 178.435 176.600 -0.084 0.000 0.999 23 E CA 2.011 58.371 56.400 -0.066 0.000 0.811 23 E CB -0.062 29.607 29.700 -0.051 0.000 0.762 23 E HN 0.234 nan 8.360 nan 0.000 0.450 24 V N -0.258 119.561 119.914 -0.157 0.000 2.594 24 V HA -0.227 3.896 4.120 0.005 0.000 0.253 24 V C 2.618 178.578 176.094 -0.223 0.000 1.069 24 V CA 2.243 64.448 62.300 -0.158 0.000 1.082 24 V CB -1.092 30.641 31.823 -0.150 0.000 0.680 24 V HN 0.400 nan 8.190 nan 0.000 0.469 25 H N 1.538 120.261 119.070 -0.578 0.000 2.357 25 H HA -0.110 4.449 4.556 0.005 0.000 0.301 25 H C 2.208 177.510 175.328 -0.044 0.000 1.082 25 H CA 2.350 58.169 56.048 -0.383 0.000 1.342 25 H CB -0.353 29.170 29.762 -0.399 0.000 1.389 25 H HN 0.510 nan 8.280 nan 0.000 0.511 26 T N 1.129 115.768 114.554 0.140 0.000 2.821 26 T HA -0.125 4.228 4.350 0.005 0.000 0.267 26 T C 2.104 176.843 174.700 0.065 0.000 1.046 26 T CA 1.290 63.467 62.100 0.129 0.000 1.139 26 T CB -0.117 68.797 68.868 0.076 0.000 0.871 26 T HN 0.449 nan 8.240 nan 0.000 0.454 27 Q N 0.605 120.433 119.800 0.046 0.000 2.084 27 Q HA -0.041 4.302 4.340 0.005 0.000 0.202 27 Q C 2.758 178.812 176.000 0.090 0.000 0.978 27 Q CA 1.392 57.231 55.803 0.059 0.000 0.844 27 Q CB -0.345 28.427 28.738 0.057 0.000 0.898 27 Q HN 0.577 nan 8.270 nan 0.000 0.426 28 A N 1.425 124.312 122.820 0.112 0.000 1.865 28 A HA -0.267 4.056 4.320 0.005 0.000 0.217 28 A C 1.849 179.457 177.584 0.039 0.000 1.191 28 A CA 1.705 53.849 52.037 0.179 0.000 0.623 28 A CB -0.536 18.616 19.000 0.252 0.000 0.826 28 A HN 0.368 nan 8.150 nan 0.000 0.444 29 E N 0.092 120.281 120.200 -0.018 0.000 2.033 29 E HA -0.238 4.115 4.350 0.005 0.000 0.199 29 E C 1.702 178.296 176.600 -0.011 0.000 1.011 29 E CA 1.613 57.996 56.400 -0.028 0.000 0.815 29 E CB -0.432 29.290 29.700 0.036 0.000 0.755 29 E HN 0.771 nan 8.360 nan 0.000 0.451 30 N N 0.830 119.543 118.700 0.023 0.000 2.520 30 N HA 0.000 4.743 4.740 0.005 0.000 0.185 30 N C 0.182 175.714 175.510 0.037 0.000 1.068 30 N CA -0.193 52.875 53.050 0.029 0.000 0.911 30 N CB -0.007 38.502 38.487 0.037 0.000 0.961 30 N HN 0.052 nan 8.380 nan 0.000 0.446 31 A N 1.607 124.455 122.820 0.046 0.000 2.566 31 A HA -0.100 4.223 4.320 0.005 0.000 0.245 31 A C 1.310 178.937 177.584 0.072 0.000 1.056 31 A CA -0.018 52.071 52.037 0.087 0.000 0.757 31 A CB 0.092 19.184 19.000 0.154 0.000 0.979 31 A HN 0.381 nan 8.150 nan 0.000 0.508 32 E N 2.303 122.559 120.200 0.095 0.000 2.095 32 E HA -0.300 4.053 4.350 0.005 0.000 0.212 32 E C 1.387 178.042 176.600 0.092 0.000 1.044 32 E CA 2.304 58.753 56.400 0.081 0.000 0.857 32 E CB -0.277 29.477 29.700 0.089 0.000 0.764 32 E HN 0.839 nan 8.360 nan 0.000 0.462 33 F N 0.482 120.441 119.950 0.016 0.000 2.043 33 F HA -0.276 4.254 4.527 0.005 0.000 0.297 33 F C 2.399 178.178 175.800 -0.035 0.000 1.121 33 F CA 1.944 59.958 58.000 0.023 0.000 1.199 33 F CB -0.323 38.730 39.000 0.089 0.000 0.968 33 F HN 0.131 nan 8.300 nan 0.000 0.478 34 M N 0.189 119.856 119.600 0.112 0.000 2.080 34 M HA -0.216 4.267 4.480 0.005 0.000 0.260 34 M C 2.416 178.694 176.300 -0.037 0.000 1.068 34 M CA 1.565 56.792 55.300 -0.121 0.000 1.109 34 M CB -1.293 31.006 32.600 -0.502 0.000 1.342 34 M HN 0.215 nan 8.290 nan 0.000 0.405 35 R N 0.301 120.785 120.500 -0.027 0.000 2.105 35 R HA -0.164 4.179 4.340 0.005 0.000 0.239 35 R C 1.681 177.979 176.300 -0.003 0.000 1.135 35 R CA 1.833 57.929 56.100 -0.006 0.000 0.967 35 R CB -0.415 29.887 30.300 0.003 0.000 0.861 35 R HN 0.567 nan 8.270 nan 0.000 0.442 36 N N -0.600 118.078 118.700 -0.036 0.000 2.142 36 N HA -0.161 4.582 4.740 0.005 0.000 0.186 36 N C 1.668 177.145 175.510 -0.055 0.000 1.023 36 N CA 0.958 53.961 53.050 -0.077 0.000 0.852 36 N CB -0.209 38.182 38.487 -0.159 0.000 0.998 36 N HN 0.072 nan 8.380 nan 0.000 0.424 37 F N 2.485 122.302 119.950 -0.222 0.000 2.065 37 F HA -0.241 4.288 4.527 0.004 0.000 0.298 37 F C 2.643 178.393 175.800 -0.084 0.000 1.112 37 F CA 1.629 59.531 58.000 -0.163 0.000 1.212 37 F CB -0.541 38.393 39.000 -0.110 0.000 0.975 37 F HN 0.040 nan 8.300 nan 0.000 0.476 38 Q N 0.236 120.200 119.800 0.274 0.000 2.170 38 Q HA -0.207 4.136 4.340 0.005 0.000 0.203 38 Q C 1.642 177.693 176.000 0.084 0.000 0.976 38 Q CA 1.421 57.321 55.803 0.162 0.000 0.858 38 Q CB -0.156 28.626 28.738 0.073 0.000 0.907 38 Q HN 0.377 nan 8.270 nan 0.000 0.433 39 K N -0.894 119.531 120.400 0.041 0.000 2.569 39 K HA 0.037 4.360 4.320 0.005 0.000 0.193 39 K C 0.837 177.423 176.600 -0.024 0.000 1.026 39 K CA 0.437 56.725 56.287 0.002 0.000 1.093 39 K CB 0.110 32.602 32.500 -0.014 0.000 0.849 39 K HN 0.477 nan 8.250 nan 0.000 0.509 40 G N 1.026 109.811 108.800 -0.025 0.000 2.234 40 G HA2 -0.331 3.632 3.960 0.005 0.000 0.260 40 G HA3 -0.331 3.632 3.960 0.005 0.000 0.260 40 G C -0.083 174.726 174.900 -0.151 0.000 0.987 40 G CA -0.054 44.999 45.100 -0.080 0.000 0.625 40 G HN 0.426 nan 8.290 nan 0.000 0.532 41 Q N 0.171 119.880 119.800 -0.152 0.000 2.389 41 Q HA 0.576 4.919 4.340 0.005 0.000 0.244 41 Q C -0.726 175.097 176.000 -0.295 0.000 1.056 41 Q CA -0.057 55.635 55.803 -0.185 0.000 0.908 41 Q CB 2.152 30.808 28.738 -0.136 0.000 1.273 41 Q HN 0.473 nan 8.270 nan 0.000 0.471 42 V N 2.427 122.140 119.914 -0.335 0.000 2.752 42 V HA 0.369 4.492 4.120 0.005 0.000 0.302 42 V C -0.328 175.608 176.094 -0.263 0.000 1.133 42 V CA -0.419 61.629 62.300 -0.420 0.000 0.919 42 V CB 2.314 33.663 31.823 -0.789 0.000 1.026 42 V HN 0.863 nan 8.190 nan 0.000 0.429 43 T N 3.534 117.990 114.554 -0.163 0.000 2.824 43 T HA 0.466 4.819 4.350 0.005 0.000 0.277 43 T C 1.113 175.797 174.700 -0.026 0.000 0.975 43 T CA -0.320 61.734 62.100 -0.078 0.000 0.966 43 T CB 1.260 70.108 68.868 -0.032 0.000 1.054 43 T HN 0.719 nan 8.240 nan 0.000 0.533 44 R N 0.184 120.686 120.500 0.004 0.000 2.075 44 R HA -0.065 4.278 4.340 0.005 0.000 0.232 44 R C 1.942 178.268 176.300 0.043 0.000 1.126 44 R CA 1.625 57.750 56.100 0.041 0.000 0.963 44 R CB -0.374 29.989 30.300 0.106 0.000 0.858 44 R HN 0.702 nan 8.270 nan 0.000 0.435 45 D N -0.174 120.252 120.400 0.043 0.000 2.117 45 D HA -0.113 4.530 4.640 0.005 0.000 0.197 45 D C 1.871 178.235 176.300 0.107 0.000 0.987 45 D CA 1.563 55.595 54.000 0.054 0.000 0.829 45 D CB -0.413 40.423 40.800 0.060 0.000 0.961 45 D HN 0.369 nan 8.370 nan 0.000 0.460 46 G N 0.173 109.055 108.800 0.137 0.000 2.418 46 G HA2 -0.270 3.692 3.960 0.005 0.000 0.217 46 G HA3 -0.270 3.692 3.960 0.005 0.000 0.217 46 G C 1.487 176.571 174.900 0.308 0.000 1.158 46 G CA 0.196 45.460 45.100 0.273 0.000 0.771 46 G HN 0.208 nan 8.290 nan 0.000 0.545 47 F N 1.524 121.480 119.950 0.009 0.000 2.171 47 F HA 0.073 4.603 4.527 0.004 0.000 0.300 47 F C 2.658 178.369 175.800 -0.149 0.000 1.090 47 F CA 1.525 59.489 58.000 -0.060 0.000 1.293 47 F CB -0.022 38.807 39.000 -0.286 0.000 1.013 47 F HN 0.035 nan 8.300 nan 0.000 0.486 48 K N 0.053 120.368 120.400 -0.142 0.000 2.097 48 K HA -0.143 4.180 4.320 0.005 0.000 0.206 48 K C 2.120 178.751 176.600 0.051 0.000 1.049 48 K CA 1.476 57.684 56.287 -0.132 0.000 0.933 48 K CB -0.353 32.079 32.500 -0.112 0.000 0.717 48 K HN 0.339 nan 8.250 nan 0.000 0.442 49 L N 0.546 121.817 121.223 0.081 0.000 2.093 49 L HA -0.177 4.166 4.340 0.005 0.000 0.208 49 L C 2.243 179.112 176.870 -0.002 0.000 1.085 49 L CA 0.844 55.742 54.840 0.097 0.000 0.755 49 L CB -0.298 41.833 42.059 0.119 0.000 0.904 49 L HN 0.009 nan 8.230 nan 0.000 0.435 50 V N -0.801 119.083 119.914 -0.050 0.000 2.307 50 V HA -0.269 3.854 4.120 0.005 0.000 0.245 50 V C 2.545 178.496 176.094 -0.238 0.000 1.045 50 V CA 1.340 63.578 62.300 -0.103 0.000 1.024 50 V CB -0.390 31.445 31.823 0.020 0.000 0.651 50 V HN 0.346 nan 8.190 nan 0.000 0.449 51 M N 0.190 119.559 119.600 -0.385 0.000 2.117 51 M HA -0.099 4.384 4.480 0.005 0.000 0.262 51 M C 2.415 178.578 176.300 -0.227 0.000 1.065 51 M CA 2.184 57.239 55.300 -0.408 0.000 1.114 51 M CB -1.532 30.784 32.600 -0.473 0.000 1.361 51 M HN 0.406 nan 8.290 nan 0.000 0.408 52 A N -0.163 122.586 122.820 -0.118 0.000 1.930 52 A HA -0.104 4.219 4.320 0.005 0.000 0.217 52 A C 2.497 180.066 177.584 -0.024 0.000 1.175 52 A CA 2.038 54.013 52.037 -0.103 0.000 0.627 52 A CB -0.735 18.233 19.000 -0.053 0.000 0.815 52 A HN 0.493 nan 8.150 nan 0.000 0.443 53 S N 0.152 115.847 115.700 -0.009 0.000 2.348 53 S HA -0.110 4.362 4.470 0.005 0.000 0.221 53 S C 1.833 176.367 174.600 -0.110 0.000 1.033 53 S CA 1.462 59.665 58.200 0.005 0.000 1.010 53 S CB -0.542 62.612 63.200 -0.076 0.000 0.891 53 S HN 0.509 nan 8.310 nan 0.000 0.442 54 L N 0.114 121.215 121.223 -0.203 0.000 2.079 54 L HA -0.190 4.152 4.340 0.005 0.000 0.210 54 L C 2.418 179.212 176.870 -0.127 0.000 1.081 54 L CA 1.738 56.426 54.840 -0.254 0.000 0.752 54 L CB -0.630 41.132 42.059 -0.495 0.000 0.896 54 L HN 0.369 nan 8.230 nan 0.000 0.433 55 Y N 0.452 120.603 120.300 -0.248 0.000 2.114 55 Y HA -0.320 4.233 4.550 0.004 0.000 0.284 55 Y C 2.594 178.396 175.900 -0.165 0.000 1.143 55 Y CA 1.962 59.933 58.100 -0.215 0.000 1.135 55 Y CB -0.613 37.658 38.460 -0.315 0.000 0.980 55 Y HN 0.175 nan 8.280 nan 0.000 0.499 56 H N -0.382 118.535 119.070 -0.255 0.000 2.319 56 H HA -0.179 4.380 4.556 0.005 0.000 0.299 56 H C 2.312 177.402 175.328 -0.397 0.000 1.092 56 H CA 2.185 58.017 56.048 -0.359 0.000 1.302 56 H CB -0.253 29.426 29.762 -0.140 0.000 1.373 56 H HN 0.347 nan 8.280 nan 0.000 0.497 57 I N -0.296 120.093 120.570 -0.303 0.000 2.163 57 I HA -0.320 3.853 4.170 0.005 0.000 0.243 57 I C 1.699 177.511 176.117 -0.507 0.000 1.085 57 I CA 1.324 62.276 61.300 -0.579 0.000 1.347 57 I CB -0.281 37.164 38.000 -0.926 0.000 1.044 57 I HN 0.269 nan 8.210 nan 0.000 0.408 58 Y N 0.080 120.174 120.300 -0.344 0.000 2.242 58 Y HA -0.157 4.396 4.550 0.005 0.000 0.291 58 Y C 2.507 178.273 175.900 -0.224 0.000 1.137 58 Y CA 1.015 58.969 58.100 -0.243 0.000 1.181 58 Y CB -0.646 37.721 38.460 -0.156 0.000 0.989 58 Y HN -0.107 nan 8.280 nan 0.000 0.527 59 V N -0.358 119.433 119.914 -0.206 0.000 2.287 59 V HA -0.374 3.749 4.120 0.005 0.000 0.248 59 V C 2.446 178.462 176.094 -0.130 0.000 1.053 59 V CA 1.884 64.051 62.300 -0.221 0.000 1.027 59 V CB -1.261 30.292 31.823 -0.451 0.000 0.646 59 V HN 0.464 nan 8.190 nan 0.000 0.447 60 A N -0.283 122.408 122.820 -0.215 0.000 1.841 60 A HA -0.178 4.145 4.320 0.005 0.000 0.214 60 A C 2.154 179.577 177.584 -0.269 0.000 1.195 60 A CA 2.002 53.844 52.037 -0.326 0.000 0.611 60 A CB -0.717 17.938 19.000 -0.575 0.000 0.835 60 A HN 0.451 nan 8.150 nan 0.000 0.443 61 L N 0.112 121.182 121.223 -0.255 0.000 2.013 61 L HA -0.218 4.125 4.340 0.005 0.000 0.212 61 L C 2.105 178.971 176.870 -0.006 0.000 1.073 61 L CA 2.747 57.491 54.840 -0.160 0.000 0.753 61 L CB -0.722 41.216 42.059 -0.202 0.000 0.890 61 L HN 0.543 nan 8.230 nan 0.000 0.432 62 E N -0.880 119.368 120.200 0.080 0.000 2.204 62 E HA -0.200 4.153 4.350 0.005 0.000 0.194 62 E C 2.096 178.753 176.600 0.095 0.000 0.989 62 E CA 1.021 57.520 56.400 0.166 0.000 0.824 62 E CB -0.010 29.827 29.700 0.227 0.000 0.756 62 E HN 0.607 nan 8.360 nan 0.000 0.477 63 E N 0.343 120.575 120.200 0.053 0.000 2.047 63 E HA -0.187 4.166 4.350 0.005 0.000 0.191 63 E C 1.888 178.507 176.600 0.032 0.000 0.987 63 E CA 0.780 57.216 56.400 0.060 0.000 0.799 63 E CB 0.167 29.937 29.700 0.117 0.000 0.752 63 E HN 0.144 nan 8.360 nan 0.000 0.449 64 E N 0.573 120.778 120.200 0.008 0.000 2.110 64 E HA -0.160 4.193 4.350 0.005 0.000 0.193 64 E C 2.119 178.636 176.600 -0.139 0.000 0.988 64 E CA 0.697 57.071 56.400 -0.044 0.000 0.804 64 E CB -0.207 29.450 29.700 -0.071 0.000 0.745 64 E HN 0.379 nan 8.360 nan 0.000 0.458 65 I N 1.219 121.704 120.570 -0.142 0.000 2.226 65 I HA -0.213 3.960 4.170 0.005 0.000 0.245 65 I C 2.096 178.133 176.117 -0.133 0.000 1.100 65 I CA 0.953 62.096 61.300 -0.261 0.000 1.374 65 I CB -0.144 37.853 38.000 -0.005 0.000 1.057 65 I HN -0.021 nan 8.210 nan 0.000 0.413 66 E N 0.473 120.665 120.200 -0.014 0.000 2.265 66 E HA -0.202 4.151 4.350 0.005 0.000 0.196 66 E C 2.081 178.636 176.600 -0.075 0.000 0.996 66 E CA 0.708 57.099 56.400 -0.014 0.000 0.832 66 E CB -0.260 29.464 29.700 0.041 0.000 0.756 66 E HN 0.439 nan 8.360 nan 0.000 0.491 67 R N 0.582 121.034 120.500 -0.080 0.000 2.127 67 R HA 0.000 4.343 4.340 0.005 0.000 0.217 67 R C 0.481 176.722 176.300 -0.099 0.000 1.074 67 R CA 0.972 57.028 56.100 -0.074 0.000 0.991 67 R CB 0.183 30.453 30.300 -0.050 0.000 0.895 67 R HN 0.042 nan 8.270 nan 0.000 0.450 68 N N 0.313 118.923 118.700 -0.149 0.000 2.187 68 N HA -0.004 4.739 4.740 0.005 0.000 0.212 68 N C 0.696 176.134 175.510 -0.120 0.000 1.152 68 N CA -0.110 52.864 53.050 -0.126 0.000 0.872 68 N CB 0.734 39.147 38.487 -0.123 0.000 1.025 68 N HN 0.249 nan 8.380 nan 0.000 0.514 69 K N 1.114 121.374 120.400 -0.234 0.000 2.160 69 K HA -0.147 4.176 4.320 0.005 0.000 0.206 69 K C 0.839 177.296 176.600 -0.239 0.000 1.047 69 K CA 1.233 57.291 56.287 -0.382 0.000 0.930 69 K CB -0.010 31.856 32.500 -1.057 0.000 0.720 69 K HN 0.210 nan 8.250 nan 0.000 0.450 70 E N 1.214 121.318 120.200 -0.160 0.000 2.299 70 E HA -0.018 4.335 4.350 0.005 0.000 0.193 70 E C 0.595 177.177 176.600 -0.030 0.000 0.998 70 E CA 0.177 56.523 56.400 -0.089 0.000 0.851 70 E CB 0.155 29.811 29.700 -0.074 0.000 0.795 70 E HN 0.278 nan 8.360 nan 0.000 0.492 71 S N 1.470 117.168 115.700 -0.003 0.000 2.572 71 S HA 0.043 4.516 4.470 0.005 0.000 0.279 71 S C -1.826 172.803 174.600 0.047 0.000 1.341 71 S CA -1.303 56.914 58.200 0.028 0.000 1.043 71 S CB 1.010 64.237 63.200 0.046 0.000 0.887 71 S HN -0.202 nan 8.310 nan 0.000 0.516 72 P HA -0.022 nan 4.420 nan 0.000 0.226 72 P C 1.176 178.496 177.300 0.032 0.000 1.153 72 P CA 0.528 63.639 63.100 0.019 0.000 0.777 72 P CB -0.140 31.566 31.700 0.009 0.000 0.794 73 V N -5.859 114.096 119.914 0.069 0.000 3.380 73 V HA 0.046 4.169 4.120 0.005 0.000 0.268 73 V C 1.381 177.573 176.094 0.163 0.000 1.168 73 V CA 1.341 63.697 62.300 0.094 0.000 1.156 73 V CB -1.195 30.694 31.823 0.109 0.000 0.785 73 V HN -0.005 nan 8.190 nan 0.000 0.487 74 F N -0.156 119.799 119.950 0.009 0.000 2.675 74 F HA 0.597 5.126 4.527 0.004 0.000 0.315 74 F C 2.289 178.097 175.800 0.015 0.000 0.888 74 F CA 0.429 58.448 58.000 0.032 0.000 1.100 74 F CB 0.004 39.036 39.000 0.053 0.000 0.908 74 F HN 0.077 nan 8.300 nan 0.000 0.657 75 A N 1.607 124.484 122.820 0.095 0.000 1.929 75 A HA -0.248 4.074 4.320 0.005 0.000 0.221 75 A C -0.482 177.043 177.584 -0.099 0.000 1.211 75 A CA 2.671 54.721 52.037 0.022 0.000 0.657 75 A CB -2.225 16.774 19.000 -0.002 0.000 0.827 75 A HN 0.368 nan 8.150 nan 0.000 0.462 76 P HA -0.072 nan 4.420 nan 0.000 0.221 76 P C 0.899 177.988 177.300 -0.351 0.000 1.145 76 P CA 1.650 64.622 63.100 -0.212 0.000 0.795 76 P CB -0.101 31.502 31.700 -0.161 0.000 0.775 77 V N -6.167 113.465 119.914 -0.470 0.000 3.121 77 V HA 0.262 4.385 4.120 0.005 0.000 0.344 77 V C -0.046 175.848 176.094 -0.334 0.000 1.390 77 V CA -0.835 61.157 62.300 -0.513 0.000 1.177 77 V CB -1.444 29.945 31.823 -0.724 0.000 1.163 77 V HN -0.075 nan 8.190 nan 0.000 0.484 78 Y N 1.906 121.912 120.300 -0.489 0.000 2.556 78 Y HA 0.641 5.194 4.550 0.004 0.000 0.352 78 Y C -0.650 175.027 175.900 -0.372 0.000 1.006 78 Y CA -1.892 56.137 58.100 -0.118 0.000 1.277 78 Y CB 0.486 38.963 38.460 0.029 0.000 1.136 78 Y HN 0.287 nan 8.280 nan 0.000 0.523 79 F N 8.864 128.735 119.950 -0.130 0.000 2.542 79 F HA 0.321 4.850 4.527 0.004 0.000 0.323 79 F C -1.589 174.054 175.800 -0.262 0.000 1.411 79 F CA -2.231 55.686 58.000 -0.138 0.000 1.124 79 F CB 0.583 39.709 39.000 0.210 0.000 1.331 79 F HN 0.388 nan 8.300 nan 0.000 0.560 80 P HA -0.237 nan 4.420 nan 0.000 0.214 80 P C 1.232 178.532 177.300 -0.002 0.000 1.169 80 P CA 1.870 64.826 63.100 -0.239 0.000 0.908 80 P CB 0.529 32.008 31.700 -0.368 0.000 0.791 81 E N 0.324 120.522 120.200 -0.003 0.000 2.051 81 E HA -0.183 4.170 4.350 0.005 0.000 0.192 81 E C 2.014 178.684 176.600 0.116 0.000 0.991 81 E CA 1.350 57.806 56.400 0.094 0.000 0.799 81 E CB -0.631 29.100 29.700 0.052 0.000 0.748 81 E HN 0.428 nan 8.360 nan 0.000 0.449 82 E N 0.104 120.319 120.200 0.025 0.000 2.208 82 E HA -0.020 4.333 4.350 0.005 0.000 0.193 82 E C 1.951 178.429 176.600 -0.204 0.000 0.988 82 E CA 0.602 56.907 56.400 -0.158 0.000 0.828 82 E CB 0.061 29.558 29.700 -0.338 0.000 0.763 82 E HN 0.191 nan 8.360 nan 0.000 0.478 83 L N 0.200 121.348 121.223 -0.124 0.000 2.642 83 L HA 0.129 4.472 4.340 0.005 0.000 0.233 83 L C 0.694 177.532 176.870 -0.053 0.000 1.077 83 L CA -0.366 54.378 54.840 -0.160 0.000 0.879 83 L CB -0.180 41.470 42.059 -0.681 0.000 1.151 83 L HN 0.275 nan 8.230 nan 0.000 0.495 84 H N 1.143 120.172 119.070 -0.069 0.000 3.115 84 H HA 0.010 4.569 4.556 0.005 0.000 0.324 84 H C 0.071 175.335 175.328 -0.107 0.000 1.007 84 H CA 0.309 56.357 56.048 0.000 0.000 1.385 84 H CB 0.796 30.568 29.762 0.018 0.000 1.351 84 H HN 0.114 nan 8.280 nan 0.000 0.592 85 R N 2.936 123.332 120.500 -0.173 0.000 2.394 85 R HA 0.032 4.375 4.340 0.005 0.000 0.220 85 R C 2.113 178.294 176.300 -0.197 0.000 0.887 85 R CA 0.060 55.918 56.100 -0.404 0.000 1.034 85 R CB -0.068 29.756 30.300 -0.794 0.000 1.179 85 R HN 0.692 nan 8.270 nan 0.000 0.561 86 K N 1.518 121.907 120.400 -0.018 0.000 2.034 86 K HA -0.156 4.167 4.320 0.005 0.000 0.214 86 K C 1.869 178.520 176.600 0.084 0.000 1.051 86 K CA 2.005 58.330 56.287 0.064 0.000 0.931 86 K CB -0.051 32.519 32.500 0.116 0.000 0.715 86 K HN 0.081 nan 8.250 nan 0.000 0.446 87 A N 0.856 123.739 122.820 0.104 0.000 1.908 87 A HA -0.145 4.178 4.320 0.005 0.000 0.218 87 A C 2.338 179.907 177.584 -0.025 0.000 1.181 87 A CA 2.107 54.190 52.037 0.077 0.000 0.627 87 A CB -0.898 18.189 19.000 0.144 0.000 0.818 87 A HN 0.549 nan 8.150 nan 0.000 0.445 88 A N -0.298 122.455 122.820 -0.111 0.000 1.883 88 A HA -0.079 4.244 4.320 0.005 0.000 0.217 88 A C 2.182 179.712 177.584 -0.092 0.000 1.186 88 A CA 1.591 53.543 52.037 -0.141 0.000 0.624 88 A CB -0.650 18.197 19.000 -0.254 0.000 0.822 88 A HN 0.481 nan 8.150 nan 0.000 0.444 89 L N -0.703 120.474 121.223 -0.076 0.000 2.083 89 L HA -0.202 4.141 4.340 0.005 0.000 0.209 89 L C 2.573 179.309 176.870 -0.223 0.000 1.083 89 L CA 1.543 56.325 54.840 -0.097 0.000 0.752 89 L CB -0.582 41.455 42.059 -0.037 0.000 0.899 89 L HN 0.488 nan 8.230 nan 0.000 0.433 90 E N -0.491 119.592 120.200 -0.194 0.000 2.110 90 E HA -0.233 4.119 4.350 0.005 0.000 0.193 90 E C 2.268 178.573 176.600 -0.492 0.000 0.988 90 E CA 0.879 57.000 56.400 -0.465 0.000 0.804 90 E CB -0.036 29.630 29.700 -0.058 0.000 0.745 90 E HN 0.488 nan 8.360 nan 0.000 0.458 91 Q N 0.780 120.448 119.800 -0.220 0.000 2.046 91 Q HA -0.160 4.183 4.340 0.005 0.000 0.200 91 Q C 1.753 177.678 176.000 -0.125 0.000 0.975 91 Q CA 1.135 56.853 55.803 -0.142 0.000 0.836 91 Q CB -0.195 28.498 28.738 -0.075 0.000 0.896 91 Q HN 0.329 nan 8.270 nan 0.000 0.428 92 D N 0.710 121.068 120.400 -0.070 0.000 2.117 92 D HA -0.092 4.551 4.640 0.005 0.000 0.197 92 D C 2.136 178.569 176.300 0.221 0.000 0.987 92 D CA 0.727 54.818 54.000 0.150 0.000 0.829 92 D CB -0.163 40.799 40.800 0.270 0.000 0.961 92 D HN 0.189 nan 8.370 nan 0.000 0.460 93 L N 0.636 121.753 121.223 -0.176 0.000 2.201 93 L HA -0.089 4.253 4.340 0.005 0.000 0.212 93 L C 2.464 179.122 176.870 -0.354 0.000 1.105 93 L CA 0.765 55.443 54.840 -0.270 0.000 0.775 93 L CB -0.362 41.167 42.059 -0.882 0.000 0.913 93 L HN -0.025 nan 8.230 nan 0.000 0.440 94 A N -0.152 122.287 122.820 -0.635 0.000 1.969 94 A HA -0.243 4.079 4.320 0.005 0.000 0.218 94 A C 2.115 179.700 177.584 0.001 0.000 1.169 94 A CA 1.293 53.171 52.037 -0.266 0.000 0.635 94 A CB -0.593 18.322 19.000 -0.141 0.000 0.810 94 A HN 0.424 nan 8.150 nan 0.000 0.445 95 F N -1.104 118.759 119.950 -0.146 0.000 2.149 95 F HA -0.046 4.483 4.527 0.004 0.000 0.294 95 F C 1.852 177.524 175.800 -0.214 0.000 1.095 95 F CA 1.318 59.187 58.000 -0.219 0.000 1.276 95 F CB -0.407 38.367 39.000 -0.377 0.000 1.023 95 F HN 0.337 nan 8.300 nan 0.000 0.480 96 W N -1.485 119.789 121.300 -0.042 0.000 2.436 96 W HA -0.091 4.572 4.660 0.005 0.000 0.284 96 W C 1.436 177.844 176.519 -0.185 0.000 1.225 96 W CA 0.896 58.165 57.345 -0.128 0.000 1.271 96 W CB -0.462 29.088 29.460 0.150 0.000 1.114 96 W HN 0.018 nan 8.180 nan 0.000 0.559 97 Y N -0.471 119.915 120.300 0.145 0.000 2.445 97 Y HA 0.430 4.983 4.550 0.004 0.000 0.247 97 Y C 1.300 177.272 175.900 0.120 0.000 1.129 97 Y CA 0.242 58.432 58.100 0.150 0.000 1.251 97 Y CB 0.262 38.861 38.460 0.231 0.000 1.176 97 Y HN -0.087 nan 8.280 nan 0.000 0.522 98 G N 1.134 110.056 108.800 0.203 0.000 2.710 98 G HA2 -0.190 3.773 3.960 0.005 0.000 0.668 98 G HA3 -0.190 3.773 3.960 0.005 0.000 0.668 98 G C -1.947 173.124 174.900 0.285 0.000 1.320 98 G CA -0.503 44.689 45.100 0.153 0.000 0.860 98 G HN -0.021 nan 8.290 nan 0.000 0.538 99 P HA -0.094 nan 4.420 nan 0.000 0.226 99 P C 0.925 178.298 177.300 0.122 0.000 1.146 99 P CA 1.200 64.418 63.100 0.196 0.000 0.773 99 P CB 0.046 31.805 31.700 0.099 0.000 0.772 100 R N -0.495 120.051 120.500 0.076 0.000 2.700 100 R HA 0.131 4.474 4.340 0.005 0.000 0.399 100 R C 1.733 177.949 176.300 -0.141 0.000 1.115 100 R CA -0.439 55.604 56.100 -0.096 0.000 1.058 100 R CB -0.327 29.941 30.300 -0.053 0.000 1.389 100 R HN 0.286 nan 8.270 nan 0.000 0.582 101 W N 0.547 121.838 121.300 -0.015 0.000 2.342 101 W HA -0.237 4.425 4.660 0.003 0.000 0.297 101 W C 1.104 177.511 176.519 -0.187 0.000 1.213 101 W CA 0.926 58.233 57.345 -0.064 0.000 1.251 101 W CB -0.662 28.754 29.460 -0.072 0.000 1.136 101 W HN 0.254 nan 8.180 nan 0.000 0.526 102 Q N 1.224 120.241 119.800 -1.305 0.000 2.234 102 Q HA -0.201 4.142 4.340 0.005 0.000 0.206 102 Q C 1.718 177.443 176.000 -0.459 0.000 0.980 102 Q CA 2.327 57.461 55.803 -1.115 0.000 0.869 102 Q CB -0.151 27.808 28.738 -1.298 0.000 0.912 102 Q HN 0.458 nan 8.270 nan 0.000 0.436 103 E N -1.020 118.983 120.200 -0.329 0.000 2.479 103 E HA -0.028 4.325 4.350 0.005 0.000 0.193 103 E C 1.239 177.798 176.600 -0.068 0.000 1.049 103 E CA 0.620 56.924 56.400 -0.159 0.000 0.870 103 E CB 0.918 30.543 29.700 -0.127 0.000 0.944 103 E HN 0.381 nan 8.360 nan 0.000 0.492 104 V N -1.783 118.102 119.914 -0.048 0.000 3.497 104 V HA 0.215 4.338 4.120 0.005 0.000 0.272 104 V C 0.839 176.966 176.094 0.054 0.000 1.474 104 V CA -0.537 61.796 62.300 0.055 0.000 1.025 104 V CB -0.422 31.492 31.823 0.152 0.000 0.820 104 V HN 0.128 nan 8.190 nan 0.000 0.437 105 I N 1.185 121.668 120.570 -0.146 0.000 2.948 105 I HA 0.389 4.561 4.170 0.005 0.000 0.290 105 I C -1.708 174.412 176.117 0.005 0.000 1.226 105 I CA -1.391 59.693 61.300 -0.361 0.000 1.413 105 I CB -0.278 37.408 38.000 -0.524 0.000 1.352 105 I HN 0.090 nan 8.210 nan 0.000 0.597 106 P HA 0.109 nan 4.420 nan 0.000 0.277 106 P C -1.366 176.139 177.300 0.342 0.000 1.240 106 P CA 0.029 63.249 63.100 0.200 0.000 0.798 106 P CB 0.828 32.641 31.700 0.188 0.000 0.979 107 Y N 1.759 122.099 120.300 0.067 0.000 2.535 107 Y HA 0.196 4.749 4.550 0.006 0.000 0.351 107 Y C 0.180 176.027 175.900 -0.088 0.000 1.050 107 Y CA -0.853 57.195 58.100 -0.086 0.000 1.168 107 Y CB -0.181 38.173 38.460 -0.176 0.000 1.116 107 Y HN 0.377 nan 8.280 nan 0.000 0.654 108 T N 0.658 115.145 114.554 -0.111 0.000 2.726 108 T HA 0.237 4.590 4.350 0.005 0.000 0.294 108 T C -1.830 172.682 174.700 -0.313 0.000 1.013 108 T CA -1.266 60.731 62.100 -0.170 0.000 0.996 108 T CB 1.308 70.139 68.868 -0.062 0.000 1.016 108 T HN 0.231 nan 8.240 nan 0.000 0.529 109 P HA 0.024 nan 4.420 nan 0.000 0.216 109 P C 1.694 178.897 177.300 -0.162 0.000 1.153 109 P CA 1.494 64.472 63.100 -0.204 0.000 0.848 109 P CB -0.344 31.281 31.700 -0.124 0.000 0.787 110 A N -0.941 121.810 122.820 -0.115 0.000 1.902 110 A HA -0.209 4.114 4.320 0.005 0.000 0.217 110 A C 2.158 179.706 177.584 -0.060 0.000 1.181 110 A CA 1.916 53.904 52.037 -0.082 0.000 0.623 110 A CB -1.433 17.522 19.000 -0.074 0.000 0.818 110 A HN 0.103 nan 8.150 nan 0.000 0.443 111 M N -1.487 118.062 119.600 -0.086 0.000 2.077 111 M HA -0.206 4.277 4.480 0.005 0.000 0.261 111 M C 2.526 178.798 176.300 -0.047 0.000 1.070 111 M CA 2.004 57.284 55.300 -0.033 0.000 1.125 111 M CB -0.483 32.128 32.600 0.017 0.000 1.339 111 M HN 0.552 nan 8.290 nan 0.000 0.409 112 Q N 0.341 119.960 119.800 -0.302 0.000 2.112 112 Q HA -0.225 4.118 4.340 0.005 0.000 0.206 112 Q C 2.137 178.082 176.000 -0.092 0.000 0.987 112 Q CA 1.742 57.332 55.803 -0.354 0.000 0.858 112 Q CB -0.018 28.355 28.738 -0.608 0.000 0.905 112 Q HN 0.353 nan 8.270 nan 0.000 0.420 113 R N -1.123 119.331 120.500 -0.076 0.000 2.090 113 R HA -0.162 4.181 4.340 0.005 0.000 0.228 113 R C 2.099 178.419 176.300 0.033 0.000 1.110 113 R CA 1.215 57.297 56.100 -0.029 0.000 0.973 113 R CB -0.200 30.070 30.300 -0.050 0.000 0.869 113 R HN 0.332 nan 8.270 nan 0.000 0.440 114 Y N 0.638 120.875 120.300 -0.105 0.000 2.181 114 Y HA -0.175 4.378 4.550 0.005 0.000 0.288 114 Y C 2.013 177.825 175.900 -0.147 0.000 1.146 114 Y CA 1.067 59.094 58.100 -0.121 0.000 1.164 114 Y CB -0.455 37.917 38.460 -0.145 0.000 0.982 114 Y HN -0.183 nan 8.280 nan 0.000 0.515 115 V N 0.630 120.589 119.914 0.075 0.000 2.295 115 V HA -0.332 3.791 4.120 0.005 0.000 0.246 115 V C 2.466 178.532 176.094 -0.046 0.000 1.049 115 V CA 2.337 64.601 62.300 -0.060 0.000 1.024 115 V CB -0.723 31.125 31.823 0.041 0.000 0.648 115 V HN 0.307 nan 8.190 nan 0.000 0.447 116 K N 0.206 120.635 120.400 0.047 0.000 2.044 116 K HA -0.295 4.028 4.320 0.005 0.000 0.210 116 K C 2.346 178.963 176.600 0.029 0.000 1.049 116 K CA 2.079 58.406 56.287 0.066 0.000 0.927 116 K CB -0.162 32.361 32.500 0.038 0.000 0.713 116 K HN 0.237 nan 8.250 nan 0.000 0.443 117 R N 1.077 121.575 120.500 -0.003 0.000 2.092 117 R HA -0.008 4.335 4.340 0.005 0.000 0.231 117 R C 2.135 178.370 176.300 -0.108 0.000 1.119 117 R CA 1.281 57.364 56.100 -0.029 0.000 0.970 117 R CB -0.621 29.665 30.300 -0.023 0.000 0.864 117 R HN 0.302 nan 8.270 nan 0.000 0.440 118 L N -0.389 120.717 121.223 -0.194 0.000 2.017 118 L HA -0.220 4.123 4.340 0.005 0.000 0.208 118 L C 2.383 179.118 176.870 -0.225 0.000 1.073 118 L CA 1.491 56.123 54.840 -0.346 0.000 0.745 118 L CB -0.594 41.221 42.059 -0.407 0.000 0.894 118 L HN 0.366 nan 8.230 nan 0.000 0.432 119 H N -0.108 118.911 119.070 -0.085 0.000 2.389 119 H HA -0.119 4.440 4.556 0.004 0.000 0.299 119 H C 2.171 177.470 175.328 -0.048 0.000 1.081 119 H CA 1.205 57.217 56.048 -0.062 0.000 1.345 119 H CB -0.019 29.717 29.762 -0.043 0.000 1.393 119 H HN 0.449 nan 8.280 nan 0.000 0.520 120 E N 0.169 120.414 120.200 0.074 0.000 2.038 120 E HA -0.126 4.227 4.350 0.005 0.000 0.195 120 E C 2.432 179.048 176.600 0.027 0.000 1.000 120 E CA 1.314 57.739 56.400 0.040 0.000 0.803 120 E CB -0.006 29.710 29.700 0.027 0.000 0.750 120 E HN 0.109 nan 8.360 nan 0.000 0.448 121 V N 0.879 120.797 119.914 0.006 0.000 2.255 121 V HA -0.225 3.898 4.120 0.005 0.000 0.247 121 V C 2.369 178.474 176.094 0.018 0.000 1.051 121 V CA 2.097 64.410 62.300 0.021 0.000 1.018 121 V CB -1.004 30.830 31.823 0.018 0.000 0.641 121 V HN 0.457 nan 8.190 nan 0.000 0.445 122 G N -0.979 107.818 108.800 -0.005 0.000 2.509 122 G HA2 -0.186 3.777 3.960 0.005 0.000 0.218 122 G HA3 -0.186 3.777 3.960 0.005 0.000 0.218 122 G C 1.752 176.655 174.900 0.006 0.000 1.124 122 G CA 0.528 45.622 45.100 -0.009 0.000 0.776 122 G HN 0.475 nan 8.290 nan 0.000 0.547 123 R N -0.725 119.787 120.500 0.020 0.000 2.123 123 R HA 0.089 4.432 4.340 0.005 0.000 0.209 123 R C 2.722 179.028 176.300 0.010 0.000 1.078 123 R CA 1.435 57.541 56.100 0.011 0.000 1.028 123 R CB -0.036 30.270 30.300 0.011 0.000 0.939 123 R HN 0.422 nan 8.270 nan 0.000 0.463 124 T N -1.569 112.995 114.554 0.017 0.000 3.000 124 T HA 0.064 4.417 4.350 0.005 0.000 0.248 124 T C 0.530 175.245 174.700 0.024 0.000 1.034 124 T CA -0.091 62.020 62.100 0.018 0.000 1.060 124 T CB 0.366 69.244 68.868 0.017 0.000 0.983 124 T HN 0.304 nan 8.240 nan 0.000 0.482 125 E N 1.261 121.481 120.200 0.033 0.000 3.832 125 E HA 0.247 4.600 4.350 0.005 0.000 0.250 125 E C -2.338 174.298 176.600 0.061 0.000 1.215 125 E CA -1.745 54.682 56.400 0.045 0.000 1.179 125 E CB 1.211 30.941 29.700 0.049 0.000 1.270 125 E HN 0.201 nan 8.360 nan 0.000 0.405 126 P HA -0.253 nan 4.420 nan 0.000 0.220 126 P C 1.136 178.510 177.300 0.122 0.000 1.144 126 P CA 1.267 64.404 63.100 0.063 0.000 0.800 126 P CB 0.238 31.958 31.700 0.032 0.000 0.772 127 E N 0.571 120.835 120.200 0.108 0.000 2.409 127 E HA -0.112 4.241 4.350 0.005 0.000 0.198 127 E C 1.810 178.496 176.600 0.144 0.000 1.024 127 E CA 0.737 57.210 56.400 0.121 0.000 0.861 127 E CB -1.045 28.702 29.700 0.078 0.000 0.788 127 E HN 0.368 nan 8.360 nan 0.000 0.521 128 L N 0.063 121.375 121.223 0.148 0.000 2.529 128 L HA 0.085 4.428 4.340 0.005 0.000 0.223 128 L C 2.190 179.217 176.870 0.261 0.000 1.113 128 L CA -0.185 54.758 54.840 0.171 0.000 0.861 128 L CB -0.224 41.925 42.059 0.150 0.000 1.012 128 L HN 0.063 nan 8.230 nan 0.000 0.461 129 L N 0.244 121.633 121.223 0.277 0.000 2.081 129 L HA -0.202 4.141 4.340 0.005 0.000 0.212 129 L C 2.472 179.662 176.870 0.533 0.000 1.080 129 L CA 1.541 56.583 54.840 0.336 0.000 0.754 129 L CB -0.488 41.661 42.059 0.150 0.000 0.893 129 L HN 0.086 nan 8.230 nan 0.000 0.433 130 V N -0.443 119.794 119.914 0.539 0.000 2.469 130 V HA -0.289 3.834 4.120 0.005 0.000 0.251 130 V C 2.557 178.880 176.094 0.383 0.000 1.064 130 V CA 1.817 64.388 62.300 0.452 0.000 1.066 130 V CB -0.593 31.342 31.823 0.186 0.000 0.667 130 V HN 0.555 nan 8.190 nan 0.000 0.461 131 A N -1.201 121.782 122.820 0.271 0.000 1.978 131 A HA -0.263 4.060 4.320 0.005 0.000 0.220 131 A C 1.889 179.564 177.584 0.152 0.000 1.170 131 A CA 2.266 54.408 52.037 0.174 0.000 0.636 131 A CB -0.835 18.189 19.000 0.040 0.000 0.810 131 A HN 0.807 nan 8.150 nan 0.000 0.448 132 H N -1.144 118.072 119.070 0.243 0.000 2.384 132 H HA 0.275 4.834 4.556 0.005 0.000 0.300 132 H C 2.468 177.900 175.328 0.174 0.000 1.057 132 H CA 1.110 57.256 56.048 0.162 0.000 1.370 132 H CB -0.049 29.777 29.762 0.108 0.000 1.417 132 H HN 0.494 nan 8.280 nan 0.000 0.527 133 A N 0.604 123.705 122.820 0.468 0.000 1.877 133 A HA -0.256 4.067 4.320 0.005 0.000 0.216 133 A C 2.144 180.029 177.584 0.501 0.000 1.186 133 A CA 1.855 54.226 52.037 0.557 0.000 0.620 133 A CB -1.100 18.470 19.000 0.951 0.000 0.822 133 A HN 0.613 nan 8.150 nan 0.000 0.443 134 Y N 1.092 121.644 120.300 0.419 0.000 2.070 134 Y HA -0.212 4.341 4.550 0.005 0.000 0.280 134 Y C 2.551 178.558 175.900 0.179 0.000 1.148 134 Y CA 2.547 60.859 58.100 0.354 0.000 1.125 134 Y CB -1.024 37.630 38.460 0.324 0.000 0.975 134 Y HN 0.259 nan 8.280 nan 0.000 0.492 135 T N 1.614 116.124 114.554 -0.074 0.000 2.635 135 T HA -0.213 4.140 4.350 0.005 0.000 0.267 135 T C 1.989 176.521 174.700 -0.279 0.000 1.040 135 T CA 1.852 63.760 62.100 -0.321 0.000 1.156 135 T CB -0.227 68.497 68.868 -0.240 0.000 0.863 135 T HN 0.280 nan 8.240 nan 0.000 0.430 136 R N -0.443 119.955 120.500 -0.171 0.000 2.056 136 R HA 0.009 4.351 4.340 0.005 0.000 0.227 136 R C 2.404 178.692 176.300 -0.021 0.000 1.149 136 R CA 1.311 57.300 56.100 -0.185 0.000 0.937 136 R CB -0.837 29.202 30.300 -0.434 0.000 0.835 136 R HN 0.432 nan 8.270 nan 0.000 0.430 137 Y N 1.028 121.409 120.300 0.136 0.000 2.070 137 Y HA -0.208 4.345 4.550 0.005 0.000 0.280 137 Y C 2.352 178.189 175.900 -0.106 0.000 1.148 137 Y CA 1.095 59.249 58.100 0.091 0.000 1.125 137 Y CB -0.860 37.608 38.460 0.014 0.000 0.975 137 Y HN -0.038 nan 8.280 nan 0.000 0.492 138 L N -0.340 120.849 121.223 -0.056 0.000 2.131 138 L HA -0.115 4.228 4.340 0.005 0.000 0.210 138 L C 2.541 179.361 176.870 -0.084 0.000 1.092 138 L CA 1.899 56.659 54.840 -0.134 0.000 0.759 138 L CB -1.392 40.558 42.059 -0.181 0.000 0.903 138 L HN 0.306 nan 8.230 nan 0.000 0.435 139 G N -1.148 107.602 108.800 -0.083 0.000 2.414 139 G HA2 -0.237 3.726 3.960 0.005 0.000 0.215 139 G HA3 -0.237 3.726 3.960 0.005 0.000 0.215 139 G C 1.286 176.240 174.900 0.091 0.000 1.188 139 G CA 0.722 45.826 45.100 0.007 0.000 0.783 139 G HN 0.325 nan 8.290 nan 0.000 0.537 140 D N 0.086 120.579 120.400 0.155 0.000 2.178 140 D HA -0.069 4.574 4.640 0.005 0.000 0.201 140 D C 2.351 178.756 176.300 0.174 0.000 0.980 140 D CA 0.412 54.565 54.000 0.256 0.000 0.842 140 D CB -0.136 40.930 40.800 0.443 0.000 0.948 140 D HN 0.214 nan 8.370 nan 0.000 0.472 141 L N 0.556 121.782 121.223 0.004 0.000 2.109 141 L HA -0.058 4.285 4.340 0.005 0.000 0.207 141 L C 2.137 178.971 176.870 -0.061 0.000 1.086 141 L CA 1.381 56.091 54.840 -0.217 0.000 0.760 141 L CB -0.325 41.462 42.059 -0.453 0.000 0.910 141 L HN -0.171 nan 8.230 nan 0.000 0.437 142 S N -0.789 114.910 115.700 -0.002 0.000 2.377 142 S HA 0.011 4.484 4.470 0.005 0.000 0.223 142 S C 1.713 176.354 174.600 0.069 0.000 1.030 142 S CA 0.966 59.185 58.200 0.032 0.000 0.970 142 S CB -0.478 62.751 63.200 0.048 0.000 0.830 142 S HN 0.612 nan 8.310 nan 0.000 0.473 143 G N 0.598 109.460 108.800 0.104 0.000 2.838 143 G HA2 0.249 4.212 3.960 0.005 0.000 0.210 143 G HA3 0.249 4.212 3.960 0.005 0.000 0.210 143 G C 1.324 176.311 174.900 0.146 0.000 1.153 143 G CA 0.528 45.696 45.100 0.114 0.000 0.778 143 G HN 0.513 nan 8.290 nan 0.000 0.539 144 G N 1.143 110.064 108.800 0.202 0.000 2.574 144 G HA2 -0.313 3.650 3.960 0.005 0.000 0.220 144 G HA3 -0.313 3.650 3.960 0.005 0.000 0.220 144 G C 1.781 176.804 174.900 0.206 0.000 1.173 144 G CA 1.251 46.539 45.100 0.314 0.000 0.772 144 G HN 0.391 nan 8.290 nan 0.000 0.585 145 Q N 0.156 120.027 119.800 0.118 0.000 2.050 145 Q HA -0.067 4.276 4.340 0.005 0.000 0.202 145 Q C 3.007 179.017 176.000 0.018 0.000 0.980 145 Q CA 1.307 57.146 55.803 0.060 0.000 0.840 145 Q CB -1.082 27.684 28.738 0.046 0.000 0.898 145 Q HN 0.433 nan 8.270 nan 0.000 0.424 146 V N 1.597 121.528 119.914 0.028 0.000 2.223 146 V HA -0.255 3.868 4.120 0.005 0.000 0.244 146 V C 2.578 178.674 176.094 0.003 0.000 1.045 146 V CA 1.610 63.921 62.300 0.019 0.000 1.000 146 V CB -0.870 30.973 31.823 0.034 0.000 0.635 146 V HN 0.239 nan 8.190 nan 0.000 0.445 147 L N -0.030 121.192 121.223 -0.002 0.000 2.089 147 L HA -0.289 4.053 4.340 0.005 0.000 0.213 147 L C 2.608 179.402 176.870 -0.128 0.000 1.079 147 L CA 2.119 56.959 54.840 -0.000 0.000 0.758 147 L CB -0.706 41.310 42.059 -0.073 0.000 0.891 147 L HN 0.386 nan 8.230 nan 0.000 0.433 148 K N 0.933 121.093 120.400 -0.399 0.000 1.991 148 K HA -0.275 4.048 4.320 0.005 0.000 0.212 148 K C 2.255 178.722 176.600 -0.223 0.000 1.049 148 K CA 1.927 57.879 56.287 -0.558 0.000 0.932 148 K CB -0.118 32.162 32.500 -0.367 0.000 0.717 148 K HN 0.094 nan 8.250 nan 0.000 0.441 149 K N 0.680 121.012 120.400 -0.114 0.000 2.160 149 K HA -0.145 4.178 4.320 0.005 0.000 0.206 149 K C 2.059 178.622 176.600 -0.061 0.000 1.047 149 K CA 1.456 57.703 56.287 -0.066 0.000 0.930 149 K CB -0.098 32.381 32.500 -0.034 0.000 0.720 149 K HN 0.222 nan 8.250 nan 0.000 0.450 150 I N 0.556 121.110 120.570 -0.027 0.000 2.113 150 I HA -0.252 3.920 4.170 0.005 0.000 0.238 150 I C 2.440 178.487 176.117 -0.116 0.000 1.070 150 I CA 1.340 62.634 61.300 -0.011 0.000 1.332 150 I CB -0.459 37.630 38.000 0.149 0.000 1.044 150 I HN 0.222 nan 8.210 nan 0.000 0.402 151 A N -0.209 122.520 122.820 -0.153 0.000 2.019 151 A HA -0.255 4.067 4.320 0.005 0.000 0.219 151 A C 2.281 179.685 177.584 -0.299 0.000 1.164 151 A CA 1.548 53.359 52.037 -0.376 0.000 0.644 151 A CB -0.646 18.000 19.000 -0.590 0.000 0.805 151 A HN 0.538 nan 8.150 nan 0.000 0.449 152 Q N -0.514 119.173 119.800 -0.189 0.000 2.167 152 Q HA -0.150 4.193 4.340 0.005 0.000 0.202 152 Q C 2.050 177.994 176.000 -0.094 0.000 0.970 152 Q CA 1.796 57.529 55.803 -0.117 0.000 0.855 152 Q CB -0.074 28.613 28.738 -0.085 0.000 0.911 152 Q HN 0.688 nan 8.270 nan 0.000 0.438 153 K N -1.082 119.259 120.400 -0.098 0.000 2.262 153 K HA 0.074 4.397 4.320 0.005 0.000 0.200 153 K C 1.676 178.220 176.600 -0.092 0.000 1.049 153 K CA 0.757 56.997 56.287 -0.078 0.000 0.979 153 K CB 0.088 32.550 32.500 -0.064 0.000 0.773 153 K HN 0.191 nan 8.250 nan 0.000 0.474 154 A N 0.923 123.661 122.820 -0.136 0.000 1.878 154 A HA 0.041 4.364 4.320 0.005 0.000 0.213 154 A C 1.938 179.445 177.584 -0.128 0.000 1.192 154 A CA 0.732 52.679 52.037 -0.150 0.000 0.619 154 A CB -0.419 18.445 19.000 -0.227 0.000 0.837 154 A HN 0.241 nan 8.150 nan 0.000 0.446 155 L N -1.225 119.911 121.223 -0.146 0.000 2.179 155 L HA -0.027 4.316 4.340 0.005 0.000 0.208 155 L C -0.105 176.762 176.870 -0.006 0.000 1.096 155 L CA 0.529 55.327 54.840 -0.069 0.000 0.779 155 L CB -0.686 41.336 42.059 -0.061 0.000 0.922 155 L HN 0.256 nan 8.230 nan 0.000 0.443 156 D N 1.387 121.773 120.400 -0.024 0.000 2.737 156 D HA -0.141 4.502 4.640 0.005 0.000 0.238 156 D C -0.062 176.251 176.300 0.022 0.000 1.157 156 D CA 0.653 54.648 54.000 -0.009 0.000 0.694 156 D CB -1.114 39.678 40.800 -0.014 0.000 1.021 156 D HN 0.287 nan 8.370 nan 0.000 0.420 157 L N -2.016 119.232 121.223 0.041 0.000 2.476 157 L HA 0.536 4.879 4.340 0.005 0.000 0.264 157 L C -0.654 176.226 176.870 0.017 0.000 1.224 157 L CA -1.278 53.599 54.840 0.061 0.000 0.821 157 L CB -0.410 41.679 42.059 0.049 0.000 1.101 157 L HN -0.096 nan 8.230 nan 0.000 0.488 158 P HA 0.007 nan 4.420 nan 0.000 0.321 158 P C 0.216 177.499 177.300 -0.029 0.000 1.338 158 P CA -0.001 63.104 63.100 0.009 0.000 0.764 158 P CB 0.188 31.910 31.700 0.037 0.000 1.641 159 S N -3.102 112.581 115.700 -0.029 0.000 2.664 159 S HA 0.067 4.539 4.470 0.005 0.000 0.245 159 S C 1.484 176.047 174.600 -0.061 0.000 1.019 159 S CA 0.266 58.438 58.200 -0.047 0.000 0.996 159 S CB -1.108 62.073 63.200 -0.031 0.000 0.878 159 S HN 0.470 nan 8.310 nan 0.000 0.493 160 S N 1.485 117.146 115.700 -0.066 0.000 2.420 160 S HA 0.075 4.547 4.470 0.005 0.000 0.237 160 S C 1.871 176.390 174.600 -0.136 0.000 1.023 160 S CA 1.032 59.192 58.200 -0.066 0.000 0.991 160 S CB -1.360 61.842 63.200 0.003 0.000 0.792 160 S HN 1.768 nan 8.310 nan 0.000 0.488 161 G N 0.699 109.387 108.800 -0.187 0.000 2.176 161 G HA2 -0.217 3.746 3.960 0.005 0.000 0.252 161 G HA3 -0.217 3.746 3.960 0.005 0.000 0.252 161 G C -0.242 174.513 174.900 -0.241 0.000 1.024 161 G CA 0.452 45.449 45.100 -0.172 0.000 0.755 161 G HN 0.690 nan 8.290 nan 0.000 0.507 162 E N -2.469 117.454 120.200 -0.462 0.000 2.456 162 E HA 0.627 4.980 4.350 0.005 0.000 0.276 162 E C 1.005 177.015 176.600 -0.984 0.000 0.981 162 E CA -0.694 55.363 56.400 -0.571 0.000 0.814 162 E CB 1.361 30.757 29.700 -0.505 0.000 1.382 162 E HN 1.227 nan 8.360 nan 0.000 0.459 163 G N -0.027 108.381 108.800 -0.653 0.000 2.213 163 G HA2 -0.254 3.708 3.960 0.005 0.000 0.236 163 G HA3 -0.254 3.708 3.960 0.005 0.000 0.236 163 G C 0.427 175.570 174.900 0.405 0.000 0.991 163 G CA 0.295 45.196 45.100 -0.332 0.000 0.629 163 G HN 0.331 nan 8.290 nan 0.000 0.517 164 L N 0.302 121.661 121.223 0.227 0.000 3.267 164 L HA 0.535 4.878 4.340 0.005 0.000 0.289 164 L C 2.348 179.389 176.870 0.285 0.000 1.260 164 L CA 0.453 55.573 54.840 0.467 0.000 1.034 164 L CB 0.400 42.726 42.059 0.444 0.000 1.413 164 L HN 0.255 nan 8.230 nan 0.000 0.594 165 A N 0.618 123.503 122.820 0.108 0.000 1.940 165 A HA -0.276 4.046 4.320 0.005 0.000 0.219 165 A C 1.977 179.488 177.584 -0.120 0.000 1.176 165 A CA 1.617 53.643 52.037 -0.019 0.000 0.631 165 A CB -0.569 18.392 19.000 -0.064 0.000 0.814 165 A HN 0.492 nan 8.150 nan 0.000 0.446 166 F N 0.005 119.785 119.950 -0.283 0.000 2.184 166 F HA -0.199 4.330 4.527 0.004 0.000 0.301 166 F C 1.289 176.689 175.800 -0.667 0.000 1.076 166 F CA 1.386 59.045 58.000 -0.567 0.000 1.295 166 F CB -0.406 38.179 39.000 -0.692 0.000 1.026 166 F HN 0.208 nan 8.300 nan 0.000 0.494 167 F N 0.068 119.875 119.950 -0.238 0.000 2.804 167 F HA 0.157 4.687 4.527 0.005 0.000 0.303 167 F C 0.550 176.232 175.800 -0.197 0.000 1.154 167 F CA 0.366 58.217 58.000 -0.247 0.000 1.401 167 F CB -0.717 38.305 39.000 0.038 0.000 1.106 167 F HN -0.292 nan 8.300 nan 0.000 0.568 168 T N 0.186 114.615 114.554 -0.208 0.000 2.881 168 T HA 0.354 4.707 4.350 0.005 0.000 0.291 168 T C -0.859 173.678 174.700 -0.271 0.000 0.990 168 T CA -0.333 61.700 62.100 -0.111 0.000 0.976 168 T CB 0.679 69.511 68.868 -0.061 0.000 0.970 168 T HN -0.236 nan 8.240 nan 0.000 0.438 169 F N 5.417 125.228 119.950 -0.232 0.000 2.309 169 F HA 0.299 4.829 4.527 0.005 0.000 0.366 169 F C -1.040 174.631 175.800 -0.216 0.000 1.104 169 F CA -2.422 55.411 58.000 -0.278 0.000 1.179 169 F CB 1.090 39.886 39.000 -0.340 0.000 1.437 169 F HN 0.388 nan 8.300 nan 0.000 0.528 170 P HA -0.199 nan 4.420 nan 0.000 0.219 170 P C 0.244 177.517 177.300 -0.045 0.000 1.146 170 P CA 1.491 64.559 63.100 -0.054 0.000 0.808 170 P CB 0.216 31.874 31.700 -0.070 0.000 0.779 171 N N -0.563 118.104 118.700 -0.056 0.000 2.370 171 N HA 0.163 4.906 4.740 0.005 0.000 0.198 171 N C 0.224 175.668 175.510 -0.111 0.000 1.156 171 N CA -0.129 52.886 53.050 -0.058 0.000 0.839 171 N CB -0.026 38.440 38.487 -0.035 0.000 0.989 171 N HN 0.224 nan 8.380 nan 0.000 0.468 172 I N 0.529 121.020 120.570 -0.133 0.000 2.448 172 I HA 0.258 4.431 4.170 0.005 0.000 0.281 172 I C 0.731 176.792 176.117 -0.094 0.000 1.027 172 I CA -0.458 60.726 61.300 -0.193 0.000 1.111 172 I CB 1.670 39.422 38.000 -0.413 0.000 1.236 172 I HN -0.018 nan 8.210 nan 0.000 0.452 173 A N 4.073 126.863 122.820 -0.051 0.000 1.840 173 A HA -0.044 4.279 4.320 0.005 0.000 0.214 173 A C 1.292 178.863 177.584 -0.022 0.000 1.198 173 A CA 1.084 53.105 52.037 -0.026 0.000 0.608 173 A CB -0.029 18.965 19.000 -0.010 0.000 0.839 173 A HN 0.551 nan 8.150 nan 0.000 0.443 174 S N -1.174 114.520 115.700 -0.010 0.000 2.448 174 S HA 0.548 5.021 4.470 0.005 0.000 0.320 174 S C 0.891 175.494 174.600 0.006 0.000 1.071 174 S CA -0.035 58.164 58.200 -0.001 0.000 1.113 174 S CB 1.165 64.371 63.200 0.010 0.000 0.972 174 S HN 0.750 nan 8.310 nan 0.000 0.465 175 A N 4.691 127.499 122.820 -0.020 0.000 1.883 175 A HA -0.040 4.283 4.320 0.005 0.000 0.217 175 A C 2.141 179.739 177.584 0.023 0.000 1.186 175 A CA 2.419 54.438 52.037 -0.030 0.000 0.624 175 A CB -1.548 17.416 19.000 -0.059 0.000 0.822 175 A HN 0.796 nan 8.150 nan 0.000 0.444 176 T N 0.266 114.826 114.554 0.010 0.000 2.652 176 T HA -0.184 4.169 4.350 0.005 0.000 0.267 176 T C 1.930 176.633 174.700 0.005 0.000 1.039 176 T CA 1.922 64.026 62.100 0.008 0.000 1.153 176 T CB -0.281 68.589 68.868 0.004 0.000 0.863 176 T HN 0.576 nan 8.240 nan 0.000 0.428 177 K N 0.246 120.653 120.400 0.011 0.000 2.097 177 K HA -0.027 4.296 4.320 0.005 0.000 0.206 177 K C 1.983 178.568 176.600 -0.026 0.000 1.049 177 K CA 1.149 57.434 56.287 -0.003 0.000 0.933 177 K CB -0.345 32.159 32.500 0.008 0.000 0.717 177 K HN 0.257 nan 8.250 nan 0.000 0.442 178 F N 2.365 122.244 119.950 -0.118 0.000 2.113 178 F HA -0.160 4.371 4.527 0.005 0.000 0.297 178 F C 1.796 177.511 175.800 -0.141 0.000 1.103 178 F CA 1.499 59.392 58.000 -0.178 0.000 1.248 178 F CB 0.043 38.897 39.000 -0.244 0.000 0.999 178 F HN -0.163 nan 8.300 nan 0.000 0.475 179 K N -0.053 120.289 120.400 -0.096 0.000 2.063 179 K HA -0.254 4.069 4.320 0.005 0.000 0.208 179 K C 2.069 178.598 176.600 -0.118 0.000 1.048 179 K CA 2.037 58.264 56.287 -0.099 0.000 0.928 179 K CB -0.430 32.069 32.500 -0.002 0.000 0.713 179 K HN 0.462 nan 8.250 nan 0.000 0.442 180 Q N 0.586 120.323 119.800 -0.104 0.000 2.061 180 Q HA -0.187 4.156 4.340 0.005 0.000 0.204 180 Q C 2.212 178.132 176.000 -0.132 0.000 0.984 180 Q CA 1.341 57.095 55.803 -0.082 0.000 0.846 180 Q CB -0.206 28.497 28.738 -0.059 0.000 0.902 180 Q HN 0.193 nan 8.270 nan 0.000 0.421 181 L N -0.524 120.556 121.223 -0.239 0.000 2.017 181 L HA -0.195 4.148 4.340 0.005 0.000 0.208 181 L C 2.111 178.804 176.870 -0.295 0.000 1.073 181 L CA 1.768 56.441 54.840 -0.277 0.000 0.745 181 L CB -0.713 41.110 42.059 -0.393 0.000 0.894 181 L HN 0.173 nan 8.230 nan 0.000 0.432 182 Y N 0.535 120.461 120.300 -0.624 0.000 2.097 182 Y HA -0.262 4.291 4.550 0.004 0.000 0.282 182 Y C 2.751 178.575 175.900 -0.127 0.000 1.152 182 Y CA 2.097 59.950 58.100 -0.412 0.000 1.136 182 Y CB -0.172 38.005 38.460 -0.472 0.000 0.975 182 Y HN 0.157 nan 8.280 nan 0.000 0.498 183 R N -0.951 119.575 120.500 0.043 0.000 2.096 183 R HA -0.217 4.125 4.340 0.005 0.000 0.240 183 R C 2.646 178.914 176.300 -0.052 0.000 1.139 183 R CA 1.595 57.715 56.100 0.034 0.000 0.952 183 R CB -0.920 29.409 30.300 0.048 0.000 0.854 183 R HN 0.292 nan 8.270 nan 0.000 0.436 184 S N 0.416 116.076 115.700 -0.066 0.000 2.359 184 S HA -0.133 4.339 4.470 0.005 0.000 0.224 184 S C 1.985 176.536 174.600 -0.082 0.000 1.035 184 S CA 1.111 59.272 58.200 -0.064 0.000 1.018 184 S CB -0.026 63.140 63.200 -0.057 0.000 0.876 184 S HN 0.196 nan 8.310 nan 0.000 0.448 185 R N 0.480 120.916 120.500 -0.107 0.000 2.120 185 R HA 0.077 4.420 4.340 0.005 0.000 0.234 185 R C 2.338 178.531 176.300 -0.179 0.000 1.123 185 R CA 1.084 57.111 56.100 -0.122 0.000 0.975 185 R CB -0.835 29.409 30.300 -0.093 0.000 0.866 185 R HN 0.539 nan 8.270 nan 0.000 0.446 186 M N 0.664 120.136 119.600 -0.214 0.000 2.077 186 M HA -0.143 4.339 4.480 0.005 0.000 0.261 186 M C 1.529 177.758 176.300 -0.118 0.000 1.070 186 M CA 1.488 56.675 55.300 -0.188 0.000 1.125 186 M CB -0.386 32.125 32.600 -0.148 0.000 1.339 186 M HN 0.052 nan 8.290 nan 0.000 0.409 187 N N 0.472 119.117 118.700 -0.091 0.000 2.289 187 N HA -0.120 4.623 4.740 0.005 0.000 0.184 187 N C 1.776 177.250 175.510 -0.061 0.000 1.016 187 N CA 1.822 54.832 53.050 -0.066 0.000 0.872 187 N CB -0.573 37.883 38.487 -0.051 0.000 0.973 187 N HN 0.408 nan 8.380 nan 0.000 0.433 188 S N 0.089 115.748 115.700 -0.068 0.000 2.481 188 S HA -0.000 4.472 4.470 0.005 0.000 0.231 188 S C 0.821 175.385 174.600 -0.060 0.000 0.996 188 S CA -0.204 57.962 58.200 -0.057 0.000 0.942 188 S CB -0.289 62.876 63.200 -0.057 0.000 0.768 188 S HN 0.071 nan 8.310 nan 0.000 0.520 189 L N 3.134 124.311 121.223 -0.077 0.000 2.559 189 L HA 0.191 4.534 4.340 0.005 0.000 0.274 189 L C 0.004 176.847 176.870 -0.044 0.000 1.205 189 L CA 0.635 55.433 54.840 -0.071 0.000 0.907 189 L CB -0.008 41.998 42.059 -0.088 0.000 1.153 189 L HN 0.336 nan 8.230 nan 0.000 0.490 190 E N 6.976 127.157 120.200 -0.032 0.000 2.146 190 E HA 0.539 4.892 4.350 0.005 0.000 0.282 190 E C -0.449 176.145 176.600 -0.011 0.000 0.989 190 E CA -0.261 56.127 56.400 -0.020 0.000 0.799 190 E CB 1.074 30.764 29.700 -0.016 0.000 1.088 190 E HN 0.591 nan 8.360 nan 0.000 0.397 191 M N -0.553 119.041 119.600 -0.009 0.000 2.520 191 M HA 0.399 4.882 4.480 0.005 0.000 0.280 191 M C -0.385 175.914 176.300 -0.002 0.000 1.232 191 M CA -1.097 54.203 55.300 -0.001 0.000 0.892 191 M CB 1.821 34.422 32.600 0.002 0.000 1.728 191 M HN 0.308 nan 8.290 nan 0.000 0.475 192 T N -1.691 112.864 114.554 0.002 0.000 2.860 192 T HA 0.388 4.740 4.350 0.005 0.000 0.299 192 T C -2.198 172.502 174.700 -0.000 0.000 1.045 192 T CA -1.042 61.058 62.100 0.001 0.000 1.071 192 T CB 0.349 69.219 68.868 0.003 0.000 0.985 192 T HN 0.568 nan 8.240 nan 0.000 0.537 193 P HA -0.041 nan 4.420 nan 0.000 0.218 193 P C 1.664 178.964 177.300 0.000 0.000 1.148 193 P CA 1.401 64.499 63.100 -0.003 0.000 0.822 193 P CB -0.282 31.416 31.700 -0.003 0.000 0.784 194 A N -0.592 122.230 122.820 0.003 0.000 1.883 194 A HA -0.182 4.141 4.320 0.005 0.000 0.217 194 A C 2.307 179.897 177.584 0.009 0.000 1.186 194 A CA 2.041 54.082 52.037 0.006 0.000 0.624 194 A CB -1.710 17.294 19.000 0.007 0.000 0.822 194 A HN 0.039 nan 8.150 nan 0.000 0.444 195 V N 0.164 120.085 119.914 0.011 0.000 2.307 195 V HA -0.245 3.878 4.120 0.005 0.000 0.245 195 V C 2.623 178.726 176.094 0.014 0.000 1.045 195 V CA 2.125 64.435 62.300 0.017 0.000 1.024 195 V CB -0.886 30.948 31.823 0.019 0.000 0.651 195 V HN 0.658 nan 8.190 nan 0.000 0.449 196 R N 0.004 120.507 120.500 0.005 0.000 2.133 196 R HA -0.297 4.046 4.340 0.005 0.000 0.247 196 R C 2.362 178.661 176.300 -0.001 0.000 1.151 196 R CA 2.310 58.408 56.100 -0.003 0.000 0.971 196 R CB -0.207 30.087 30.300 -0.010 0.000 0.866 196 R HN 0.489 nan 8.270 nan 0.000 0.447 197 Q N 0.407 120.208 119.800 0.002 0.000 2.172 197 Q HA -0.063 4.280 4.340 0.005 0.000 0.200 197 Q C 1.935 177.941 176.000 0.011 0.000 0.964 197 Q CA 1.482 57.287 55.803 0.004 0.000 0.855 197 Q CB 0.031 28.772 28.738 0.004 0.000 0.918 197 Q HN 0.298 nan 8.270 nan 0.000 0.444 198 R N -0.738 119.772 120.500 0.017 0.000 2.092 198 R HA -0.033 4.310 4.340 0.005 0.000 0.231 198 R C 2.181 178.501 176.300 0.032 0.000 1.119 198 R CA 1.365 57.481 56.100 0.026 0.000 0.970 198 R CB -0.547 29.772 30.300 0.032 0.000 0.864 198 R HN 0.183 nan 8.270 nan 0.000 0.440 199 V N 1.803 121.734 119.914 0.029 0.000 2.358 199 V HA -0.212 3.911 4.120 0.005 0.000 0.246 199 V C 2.451 178.556 176.094 0.018 0.000 1.047 199 V CA 1.362 63.681 62.300 0.033 0.000 1.035 199 V CB -0.389 31.449 31.823 0.024 0.000 0.658 199 V HN 0.181 nan 8.190 nan 0.000 0.452 200 I N -0.025 120.549 120.570 0.007 0.000 2.179 200 I HA -0.156 4.017 4.170 0.005 0.000 0.242 200 I C 2.650 178.782 176.117 0.024 0.000 1.088 200 I CA 1.516 62.819 61.300 0.006 0.000 1.357 200 I CB -1.221 36.777 38.000 -0.003 0.000 1.051 200 I HN 0.382 nan 8.210 nan 0.000 0.409 201 E N 0.642 120.854 120.200 0.021 0.000 2.051 201 E HA -0.262 4.091 4.350 0.005 0.000 0.192 201 E C 2.034 178.649 176.600 0.024 0.000 0.991 201 E CA 1.191 57.605 56.400 0.024 0.000 0.799 201 E CB -0.322 29.391 29.700 0.021 0.000 0.748 201 E HN 0.397 nan 8.360 nan 0.000 0.449 202 E N 0.997 121.208 120.200 0.019 0.000 2.097 202 E HA -0.159 4.194 4.350 0.005 0.000 0.196 202 E C 1.870 178.418 176.600 -0.087 0.000 1.000 202 E CA 1.470 57.864 56.400 -0.010 0.000 0.804 202 E CB -0.346 29.368 29.700 0.023 0.000 0.740 202 E HN 0.235 nan 8.360 nan 0.000 0.454 203 A N 0.492 123.304 122.820 -0.012 0.000 1.902 203 A HA -0.232 4.091 4.320 0.005 0.000 0.217 203 A C 2.021 179.734 177.584 0.216 0.000 1.181 203 A CA 1.950 54.037 52.037 0.083 0.000 0.623 203 A CB -0.422 18.695 19.000 0.195 0.000 0.818 203 A HN 0.234 nan 8.150 nan 0.000 0.443 204 K N -0.867 119.629 120.400 0.160 0.000 2.097 204 K HA -0.060 4.263 4.320 0.005 0.000 0.205 204 K C 2.039 178.712 176.600 0.123 0.000 1.050 204 K CA 1.631 58.018 56.287 0.167 0.000 0.938 204 K CB -0.379 32.163 32.500 0.070 0.000 0.718 204 K HN 0.433 nan 8.250 nan 0.000 0.442 205 T N 1.104 115.679 114.554 0.035 0.000 2.708 205 T HA -0.151 4.202 4.350 0.005 0.000 0.266 205 T C 2.044 176.689 174.700 -0.092 0.000 1.037 205 T CA 1.413 63.502 62.100 -0.018 0.000 1.146 205 T CB -0.312 68.548 68.868 -0.013 0.000 0.865 205 T HN 0.337 nan 8.240 nan 0.000 0.435 206 A N 0.760 123.478 122.820 -0.169 0.000 1.908 206 A HA -0.049 4.274 4.320 0.005 0.000 0.218 206 A C 1.995 179.387 177.584 -0.320 0.000 1.181 206 A CA 1.431 53.276 52.037 -0.320 0.000 0.627 206 A CB -1.020 17.711 19.000 -0.448 0.000 0.818 206 A HN 0.445 nan 8.150 nan 0.000 0.445 207 F N -0.044 119.830 119.950 -0.127 0.000 2.075 207 F HA -0.134 4.396 4.527 0.005 0.000 0.297 207 F C 2.218 177.948 175.800 -0.116 0.000 1.113 207 F CA 1.671 59.625 58.000 -0.077 0.000 1.218 207 F CB -0.573 38.426 39.000 -0.002 0.000 0.984 207 F HN 0.091 nan 8.300 nan 0.000 0.472 208 L N -0.378 120.897 121.223 0.087 0.000 2.021 208 L HA -0.307 4.036 4.340 0.005 0.000 0.215 208 L C 2.445 179.245 176.870 -0.117 0.000 1.074 208 L CA 1.369 56.209 54.840 0.000 0.000 0.760 208 L CB -0.975 41.079 42.059 -0.009 0.000 0.889 208 L HN 0.198 nan 8.230 nan 0.000 0.433 209 L N -0.458 120.613 121.223 -0.253 0.000 2.079 209 L HA -0.255 4.087 4.340 0.005 0.000 0.210 209 L C 2.458 179.070 176.870 -0.431 0.000 1.081 209 L CA 1.263 55.845 54.840 -0.430 0.000 0.752 209 L CB -0.616 40.933 42.059 -0.849 0.000 0.896 209 L HN 0.414 nan 8.230 nan 0.000 0.433 210 N N 0.038 118.482 118.700 -0.426 0.000 2.171 210 N HA -0.106 4.637 4.740 0.005 0.000 0.184 210 N C 1.949 177.081 175.510 -0.629 0.000 1.021 210 N CA 1.295 54.042 53.050 -0.506 0.000 0.854 210 N CB 0.004 38.265 38.487 -0.377 0.000 0.994 210 N HN 0.339 nan 8.380 nan 0.000 0.426 211 I N 1.835 122.291 120.570 -0.191 0.000 2.142 211 I HA -0.291 3.882 4.170 0.005 0.000 0.240 211 I C 2.410 178.513 176.117 -0.024 0.000 1.078 211 I CA 1.198 62.523 61.300 0.042 0.000 1.343 211 I CB -0.323 37.743 38.000 0.111 0.000 1.046 211 I HN 0.131 nan 8.210 nan 0.000 0.405 212 Q N 0.199 119.949 119.800 -0.082 0.000 2.077 212 Q HA -0.274 4.069 4.340 0.005 0.000 0.206 212 Q C 2.285 178.231 176.000 -0.091 0.000 0.989 212 Q CA 1.711 57.475 55.803 -0.065 0.000 0.853 212 Q CB -0.351 28.337 28.738 -0.083 0.000 0.907 212 Q HN 0.379 nan 8.270 nan 0.000 0.418 213 L N 0.059 121.162 121.223 -0.200 0.000 1.989 213 L HA -0.196 4.147 4.340 0.005 0.000 0.211 213 L C 1.930 178.670 176.870 -0.217 0.000 1.071 213 L CA 1.819 56.514 54.840 -0.243 0.000 0.749 213 L CB -0.642 41.203 42.059 -0.357 0.000 0.890 213 L HN 0.091 nan 8.230 nan 0.000 0.431 214 F N 0.502 120.383 119.950 -0.114 0.000 2.095 214 F HA -0.202 4.327 4.527 0.005 0.000 0.298 214 F C 2.548 178.305 175.800 -0.071 0.000 1.104 214 F CA 1.654 59.546 58.000 -0.179 0.000 1.232 214 F CB -1.183 37.797 39.000 -0.033 0.000 0.987 214 F HN 0.225 nan 8.300 nan 0.000 0.475 215 E N -0.164 120.148 120.200 0.186 0.000 2.070 215 E HA -0.270 4.083 4.350 0.005 0.000 0.197 215 E C 2.235 178.890 176.600 0.091 0.000 1.004 215 E CA 1.489 57.971 56.400 0.136 0.000 0.805 215 E CB -0.323 29.435 29.700 0.096 0.000 0.744 215 E HN 0.487 nan 8.360 nan 0.000 0.451 216 E N 0.678 120.902 120.200 0.040 0.000 2.106 216 E HA -0.187 4.166 4.350 0.005 0.000 0.192 216 E C 2.123 178.748 176.600 0.042 0.000 0.984 216 E CA 0.635 57.053 56.400 0.029 0.000 0.806 216 E CB 0.052 29.746 29.700 -0.010 0.000 0.750 216 E HN 0.251 nan 8.360 nan 0.000 0.458 217 L N 0.438 121.663 121.223 0.003 0.000 2.093 217 L HA -0.170 4.172 4.340 0.005 0.000 0.208 217 L C 2.786 179.762 176.870 0.177 0.000 1.085 217 L CA 0.984 55.830 54.840 0.008 0.000 0.755 217 L CB -0.485 41.411 42.059 -0.271 0.000 0.904 217 L HN 0.184 nan 8.230 nan 0.000 0.435 218 Q N 0.728 120.677 119.800 0.249 0.000 2.050 218 Q HA -0.259 4.084 4.340 0.005 0.000 0.202 218 Q C 2.072 178.160 176.000 0.147 0.000 0.980 218 Q CA 1.981 57.962 55.803 0.295 0.000 0.840 218 Q CB -0.204 28.696 28.738 0.270 0.000 0.898 218 Q HN 0.428 nan 8.270 nan 0.000 0.424 219 E N -0.274 119.995 120.200 0.115 0.000 2.049 219 E HA -0.223 4.130 4.350 0.005 0.000 0.198 219 E C 1.934 178.613 176.600 0.133 0.000 1.007 219 E CA 1.604 58.058 56.400 0.091 0.000 0.809 219 E CB -0.298 29.470 29.700 0.113 0.000 0.749 219 E HN 0.495 nan 8.360 nan 0.000 0.450 220 L N 0.549 121.861 121.223 0.148 0.000 2.083 220 L HA -0.197 4.146 4.340 0.005 0.000 0.209 220 L C 2.784 179.747 176.870 0.155 0.000 1.083 220 L CA 0.864 55.803 54.840 0.164 0.000 0.752 220 L CB -0.448 41.686 42.059 0.125 0.000 0.899 220 L HN 0.231 nan 8.230 nan 0.000 0.433 221 L N -0.309 120.997 121.223 0.139 0.000 2.056 221 L HA -0.150 4.193 4.340 0.005 0.000 0.207 221 L C 2.715 179.615 176.870 0.049 0.000 1.078 221 L CA 1.751 56.661 54.840 0.118 0.000 0.749 221 L CB -0.947 41.209 42.059 0.161 0.000 0.901 221 L HN 0.428 nan 8.230 nan 0.000 0.433 222 T N -3.748 110.790 114.554 -0.026 0.000 3.139 222 T HA -0.097 4.256 4.350 0.005 0.000 0.267 222 T C 0.811 175.376 174.700 -0.224 0.000 1.164 222 T CA 0.599 62.614 62.100 -0.142 0.000 1.075 222 T CB -0.464 68.270 68.868 -0.223 0.000 0.904 222 T HN 0.219 nan 8.240 nan 0.000 0.540 223 H N 0.000 119.099 119.070 0.049 0.000 2.539 223 H HA 0.000 4.559 4.556 0.005 0.000 0.296 223 H CA 0.000 56.072 56.048 0.040 0.000 1.023 223 H CB 0.000 29.785 29.762 0.039 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496