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 1n45_1_B 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 0.000 177.287 177.300 -0.022 0.000 1.155 10 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 10 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 11 Q N -0.052 119.736 119.800 -0.020 0.000 2.020 11 Q HA 0.036 4.379 4.340 0.005 0.000 0.198 11 Q C 0.017 176.002 176.000 -0.025 0.000 0.974 11 Q CA 1.582 57.373 55.803 -0.020 0.000 0.829 11 Q CB -0.311 28.417 28.738 -0.017 0.000 0.894 11 Q HN 0.387 nan 8.270 nan 0.000 0.433 12 D N 0.208 120.592 120.400 -0.026 0.000 2.390 12 D HA -0.038 4.605 4.640 0.005 0.000 0.249 12 D C 1.007 177.282 176.300 -0.042 0.000 1.144 12 D CA -0.046 53.936 54.000 -0.031 0.000 0.880 12 D CB 1.182 41.966 40.800 -0.026 0.000 1.182 12 D HN 0.075 nan 8.370 nan 0.000 0.451 13 L N 3.811 125.004 121.223 -0.051 0.000 2.043 13 L HA -0.272 4.071 4.340 0.005 0.000 0.212 13 L C 2.232 179.042 176.870 -0.101 0.000 1.075 13 L CA 2.169 56.966 54.840 -0.072 0.000 0.752 13 L CB -0.907 41.109 42.059 -0.071 0.000 0.891 13 L HN 0.517 nan 8.230 nan 0.000 0.432 14 S N -1.486 114.169 115.700 -0.075 0.000 2.370 14 S HA -0.214 4.259 4.470 0.005 0.000 0.226 14 S C 1.887 176.455 174.600 -0.054 0.000 1.033 14 S CA 1.355 59.519 58.200 -0.059 0.000 1.011 14 S CB -0.672 62.530 63.200 0.004 0.000 0.852 14 S HN 0.578 nan 8.310 nan 0.000 0.457 15 E N 1.550 121.729 120.200 -0.036 0.000 2.158 15 E HA 0.161 4.514 4.350 0.005 0.000 0.191 15 E C 2.421 178.996 176.600 -0.042 0.000 0.982 15 E CA 0.941 57.327 56.400 -0.024 0.000 0.823 15 E CB -0.615 29.076 29.700 -0.016 0.000 0.766 15 E HN 0.674 nan 8.360 nan 0.000 0.468 16 A N 1.078 123.862 122.820 -0.060 0.000 1.933 16 A HA -0.135 4.188 4.320 0.005 0.000 0.218 16 A C 2.337 179.872 177.584 -0.081 0.000 1.175 16 A CA 0.946 52.947 52.037 -0.061 0.000 0.628 16 A CB -0.618 18.347 19.000 -0.059 0.000 0.814 16 A HN 0.178 nan 8.150 nan 0.000 0.444 17 L N -0.852 120.281 121.223 -0.150 0.000 2.017 17 L HA -0.202 4.141 4.340 0.005 0.000 0.208 17 L C 2.629 179.445 176.870 -0.090 0.000 1.073 17 L CA 1.994 56.691 54.840 -0.239 0.000 0.745 17 L CB -0.370 41.281 42.059 -0.680 0.000 0.894 17 L HN 0.456 nan 8.230 nan 0.000 0.432 18 K N 0.042 120.424 120.400 -0.030 0.000 2.009 18 K HA -0.259 4.064 4.320 0.005 0.000 0.210 18 K C 2.173 178.781 176.600 0.013 0.000 1.049 18 K CA 1.743 58.078 56.287 0.082 0.000 0.929 18 K CB -0.092 32.458 32.500 0.084 0.000 0.714 18 K HN 0.201 nan 8.250 nan 0.000 0.440 19 E N -0.231 119.961 120.200 -0.014 0.000 2.107 19 E HA -0.140 4.213 4.350 0.005 0.000 0.191 19 E C 1.729 178.308 176.600 -0.034 0.000 0.982 19 E CA 0.955 57.340 56.400 -0.025 0.000 0.809 19 E CB -0.049 29.637 29.700 -0.023 0.000 0.756 19 E HN 0.433 nan 8.360 nan 0.000 0.459 20 A N 0.558 123.358 122.820 -0.034 0.000 2.015 20 A HA -0.114 4.209 4.320 0.005 0.000 0.219 20 A C 2.163 179.715 177.584 -0.054 0.000 1.163 20 A CA 1.911 53.927 52.037 -0.035 0.000 0.646 20 A CB -0.507 18.475 19.000 -0.029 0.000 0.806 20 A HN 0.402 nan 8.150 nan 0.000 0.448 21 T N -3.835 110.677 114.554 -0.070 0.000 3.069 21 T HA 0.229 4.582 4.350 0.005 0.000 0.252 21 T C 1.422 175.952 174.700 -0.283 0.000 1.053 21 T CA 0.470 62.446 62.100 -0.207 0.000 0.964 21 T CB 0.179 68.920 68.868 -0.211 0.000 1.005 21 T HN 0.398 nan 8.240 nan 0.000 0.532 22 K N 1.555 121.868 120.400 -0.146 0.000 2.074 22 K HA -0.210 4.113 4.320 0.005 0.000 0.209 22 K C 2.499 179.048 176.600 -0.084 0.000 1.048 22 K CA 1.924 58.145 56.287 -0.110 0.000 0.926 22 K CB 0.002 32.461 32.500 -0.067 0.000 0.713 22 K HN 0.491 nan 8.250 nan 0.000 0.444 23 E N 0.962 121.112 120.200 -0.083 0.000 2.028 23 E HA -0.152 4.201 4.350 0.005 0.000 0.191 23 E C 1.897 178.457 176.600 -0.067 0.000 0.988 23 E CA 2.193 58.561 56.400 -0.053 0.000 0.799 23 E CB -1.033 28.643 29.700 -0.040 0.000 0.755 23 E HN 0.230 nan 8.360 nan 0.000 0.447 24 V N -0.522 119.308 119.914 -0.139 0.000 2.626 24 V HA -0.163 3.960 4.120 0.005 0.000 0.252 24 V C 2.759 178.760 176.094 -0.155 0.000 1.067 24 V CA 1.916 64.139 62.300 -0.129 0.000 1.081 24 V CB -1.095 30.654 31.823 -0.123 0.000 0.686 24 V HN 0.323 nan 8.190 nan 0.000 0.468 25 H N 1.333 120.137 119.070 -0.443 0.000 2.389 25 H HA -0.123 4.436 4.556 0.005 0.000 0.299 25 H C 2.262 177.603 175.328 0.021 0.000 1.081 25 H CA 2.253 58.184 56.048 -0.195 0.000 1.345 25 H CB -0.238 29.394 29.762 -0.217 0.000 1.393 25 H HN 0.478 nan 8.280 nan 0.000 0.520 26 T N 1.085 115.716 114.554 0.128 0.000 2.788 26 T HA -0.151 4.202 4.350 0.005 0.000 0.268 26 T C 2.070 176.813 174.700 0.071 0.000 1.044 26 T CA 1.524 63.687 62.100 0.105 0.000 1.139 26 T CB -0.089 68.818 68.868 0.064 0.000 0.867 26 T HN 0.511 nan 8.240 nan 0.000 0.454 27 Q N 0.422 120.258 119.800 0.060 0.000 2.167 27 Q HA 0.062 4.405 4.340 0.005 0.000 0.202 27 Q C 2.688 178.758 176.000 0.116 0.000 0.970 27 Q CA 1.222 57.070 55.803 0.075 0.000 0.855 27 Q CB -0.246 28.533 28.738 0.068 0.000 0.911 27 Q HN 0.541 nan 8.270 nan 0.000 0.438 28 A N 1.390 124.296 122.820 0.142 0.000 1.898 28 A HA -0.210 4.112 4.320 0.005 0.000 0.216 28 A C 1.803 179.468 177.584 0.135 0.000 1.181 28 A CA 1.289 53.466 52.037 0.234 0.000 0.620 28 A CB -0.328 18.860 19.000 0.313 0.000 0.819 28 A HN 0.304 nan 8.150 nan 0.000 0.442 29 E N -0.170 120.054 120.200 0.040 0.000 2.153 29 E HA -0.182 4.171 4.350 0.005 0.000 0.194 29 E C 1.114 177.727 176.600 0.023 0.000 0.988 29 E CA 1.413 57.819 56.400 0.010 0.000 0.811 29 E CB -0.236 29.487 29.700 0.038 0.000 0.746 29 E HN 0.789 nan 8.360 nan 0.000 0.466 30 N N 0.031 118.763 118.700 0.052 0.000 2.236 30 N HA 0.155 4.898 4.740 0.005 0.000 0.196 30 N C -0.217 175.334 175.510 0.067 0.000 1.114 30 N CA -0.349 52.730 53.050 0.048 0.000 0.859 30 N CB 0.702 39.218 38.487 0.047 0.000 0.982 30 N HN -0.022 nan 8.380 nan 0.000 0.493 31 A N 1.389 124.271 122.820 0.104 0.000 2.567 31 A HA -0.108 4.215 4.320 0.005 0.000 0.240 31 A C 1.348 178.994 177.584 0.103 0.000 1.053 31 A CA 0.124 52.248 52.037 0.145 0.000 0.755 31 A CB 0.158 19.325 19.000 0.278 0.000 0.978 31 A HN 0.387 nan 8.150 nan 0.000 0.507 32 E N 1.980 122.252 120.200 0.119 0.000 2.097 32 E HA -0.240 4.113 4.350 0.005 0.000 0.196 32 E C 1.400 178.055 176.600 0.093 0.000 1.000 32 E CA 1.824 58.280 56.400 0.093 0.000 0.804 32 E CB -0.169 29.593 29.700 0.103 0.000 0.740 32 E HN 0.849 nan 8.360 nan 0.000 0.454 33 F N 0.267 120.219 119.950 0.004 0.000 2.095 33 F HA -0.247 4.282 4.527 0.005 0.000 0.298 33 F C 2.265 178.015 175.800 -0.083 0.000 1.104 33 F CA 1.499 59.484 58.000 -0.024 0.000 1.232 33 F CB -0.087 38.919 39.000 0.009 0.000 0.987 33 F HN 0.127 nan 8.300 nan 0.000 0.475 34 M N 0.324 119.841 119.600 -0.138 0.000 2.156 34 M HA -0.075 4.408 4.480 0.005 0.000 0.264 34 M C 2.312 178.517 176.300 -0.158 0.000 1.067 34 M CA 1.329 56.462 55.300 -0.277 0.000 1.131 34 M CB -1.123 31.208 32.600 -0.449 0.000 1.368 34 M HN 0.141 nan 8.290 nan 0.000 0.416 35 R N -0.099 120.347 120.500 -0.090 0.000 2.127 35 R HA -0.151 4.192 4.340 0.005 0.000 0.238 35 R C 1.724 177.988 176.300 -0.060 0.000 1.134 35 R CA 1.747 57.814 56.100 -0.055 0.000 0.975 35 R CB -0.269 30.021 30.300 -0.016 0.000 0.865 35 R HN 0.562 nan 8.270 nan 0.000 0.447 36 N N -0.464 118.185 118.700 -0.087 0.000 2.135 36 N HA -0.163 4.580 4.740 0.005 0.000 0.186 36 N C 1.635 177.112 175.510 -0.055 0.000 1.027 36 N CA 0.827 53.826 53.050 -0.085 0.000 0.849 36 N CB -0.231 38.185 38.487 -0.118 0.000 1.002 36 N HN 0.073 nan 8.380 nan 0.000 0.425 37 F N 2.718 122.462 119.950 -0.342 0.000 2.091 37 F HA -0.208 4.322 4.527 0.005 0.000 0.299 37 F C 2.400 178.102 175.800 -0.163 0.000 1.103 37 F CA 1.565 59.389 58.000 -0.293 0.000 1.228 37 F CB -0.863 37.907 39.000 -0.383 0.000 0.984 37 F HN 0.095 nan 8.300 nan 0.000 0.477 38 Q N 0.166 119.933 119.800 -0.055 0.000 2.170 38 Q HA -0.242 4.101 4.340 0.005 0.000 0.203 38 Q C 2.121 178.093 176.000 -0.046 0.000 0.976 38 Q CA 1.553 57.287 55.803 -0.115 0.000 0.858 38 Q CB -0.199 28.473 28.738 -0.110 0.000 0.907 38 Q HN 0.396 nan 8.270 nan 0.000 0.433 39 K N -1.340 119.048 120.400 -0.021 0.000 2.486 39 K HA -0.027 4.296 4.320 0.005 0.000 0.194 39 K C 0.764 177.362 176.600 -0.004 0.000 1.033 39 K CA 0.653 56.931 56.287 -0.015 0.000 1.004 39 K CB 0.104 32.593 32.500 -0.019 0.000 0.798 39 K HN 0.429 nan 8.250 nan 0.000 0.495 40 G N 0.837 109.651 108.800 0.022 0.000 2.179 40 G HA2 -0.270 3.693 3.960 0.005 0.000 0.260 40 G HA3 -0.270 3.693 3.960 0.005 0.000 0.260 40 G C -0.264 174.638 174.900 0.004 0.000 0.977 40 G CA 0.028 45.144 45.100 0.027 0.000 0.641 40 G HN 0.425 nan 8.290 nan 0.000 0.533 41 Q N 0.182 119.975 119.800 -0.011 0.000 2.673 41 Q HA 0.557 4.900 4.340 0.005 0.000 0.224 41 Q C -0.607 175.322 176.000 -0.117 0.000 1.226 41 Q CA -0.083 55.688 55.803 -0.052 0.000 1.019 41 Q CB 1.854 30.564 28.738 -0.046 0.000 1.312 41 Q HN 0.453 nan 8.270 nan 0.000 0.566 42 V N 1.513 121.342 119.914 -0.141 0.000 2.888 42 V HA 0.574 4.697 4.120 0.005 0.000 0.309 42 V C -0.542 175.452 176.094 -0.167 0.000 1.114 42 V CA -0.339 61.808 62.300 -0.254 0.000 0.940 42 V CB 2.509 34.034 31.823 -0.497 0.000 1.021 42 V HN 0.749 nan 8.190 nan 0.000 0.426 43 T N 2.803 117.284 114.554 -0.122 0.000 2.938 43 T HA 0.529 4.882 4.350 0.005 0.000 0.285 43 T C 0.954 175.619 174.700 -0.059 0.000 1.028 43 T CA -0.640 61.420 62.100 -0.066 0.000 1.005 43 T CB 1.682 70.536 68.868 -0.024 0.000 1.157 43 T HN 0.660 nan 8.240 nan 0.000 0.550 44 R N 0.166 120.651 120.500 -0.025 0.000 2.096 44 R HA -0.075 4.268 4.340 0.005 0.000 0.235 44 R C 1.636 177.908 176.300 -0.047 0.000 1.127 44 R CA 1.644 57.733 56.100 -0.017 0.000 0.968 44 R CB -0.365 30.009 30.300 0.123 0.000 0.861 44 R HN 0.651 nan 8.270 nan 0.000 0.440 45 D N -0.225 120.167 120.400 -0.014 0.000 2.117 45 D HA -0.113 4.530 4.640 0.005 0.000 0.197 45 D C 1.907 178.214 176.300 0.012 0.000 0.987 45 D CA 1.599 55.595 54.000 -0.007 0.000 0.829 45 D CB -0.521 40.292 40.800 0.021 0.000 0.961 45 D HN 0.376 nan 8.370 nan 0.000 0.460 46 G N 0.010 108.841 108.800 0.053 0.000 2.404 46 G HA2 -0.264 3.699 3.960 0.005 0.000 0.215 46 G HA3 -0.264 3.699 3.960 0.005 0.000 0.215 46 G C 1.504 176.472 174.900 0.113 0.000 1.174 46 G CA 0.233 45.429 45.100 0.160 0.000 0.780 46 G HN 0.227 nan 8.290 nan 0.000 0.537 47 F N 1.431 121.256 119.950 -0.210 0.000 2.186 47 F HA 0.109 4.639 4.527 0.005 0.000 0.299 47 F C 2.681 178.261 175.800 -0.366 0.000 1.090 47 F CA 1.495 59.285 58.000 -0.350 0.000 1.307 47 F CB -0.015 38.654 39.000 -0.552 0.000 1.019 47 F HN 0.020 nan 8.300 nan 0.000 0.489 48 K N 0.161 120.368 120.400 -0.322 0.000 2.063 48 K HA -0.182 4.141 4.320 0.005 0.000 0.208 48 K C 2.126 178.699 176.600 -0.045 0.000 1.048 48 K CA 1.716 57.838 56.287 -0.275 0.000 0.928 48 K CB -0.436 31.905 32.500 -0.265 0.000 0.713 48 K HN 0.332 nan 8.250 nan 0.000 0.442 49 L N 0.417 121.628 121.223 -0.019 0.000 2.046 49 L HA -0.202 4.141 4.340 0.005 0.000 0.208 49 L C 2.305 179.138 176.870 -0.061 0.000 1.077 49 L CA 0.860 55.709 54.840 0.015 0.000 0.747 49 L CB -0.299 41.760 42.059 -0.000 0.000 0.896 49 L HN 0.030 nan 8.230 nan 0.000 0.432 50 V N -0.448 119.389 119.914 -0.128 0.000 2.295 50 V HA -0.323 3.800 4.120 0.005 0.000 0.246 50 V C 2.551 178.500 176.094 -0.241 0.000 1.049 50 V CA 1.638 63.858 62.300 -0.134 0.000 1.024 50 V CB -0.313 31.464 31.823 -0.077 0.000 0.648 50 V HN 0.364 nan 8.190 nan 0.000 0.447 51 M N -0.462 118.890 119.600 -0.413 0.000 2.117 51 M HA -0.111 4.372 4.480 0.005 0.000 0.262 51 M C 2.419 178.595 176.300 -0.206 0.000 1.065 51 M CA 2.139 57.194 55.300 -0.408 0.000 1.114 51 M CB -1.515 30.800 32.600 -0.475 0.000 1.361 51 M HN 0.409 nan 8.290 nan 0.000 0.408 52 A N 0.067 122.831 122.820 -0.094 0.000 1.908 52 A HA -0.138 4.185 4.320 0.005 0.000 0.218 52 A C 2.499 180.095 177.584 0.021 0.000 1.181 52 A CA 2.232 54.238 52.037 -0.053 0.000 0.627 52 A CB -0.859 18.148 19.000 0.011 0.000 0.818 52 A HN 0.495 nan 8.150 nan 0.000 0.445 53 S N -0.012 115.708 115.700 0.034 0.000 2.359 53 S HA -0.146 4.327 4.470 0.005 0.000 0.224 53 S C 1.830 176.410 174.600 -0.034 0.000 1.035 53 S CA 1.616 59.852 58.200 0.060 0.000 1.018 53 S CB -0.520 62.672 63.200 -0.015 0.000 0.876 53 S HN 0.499 nan 8.310 nan 0.000 0.448 54 L N -0.129 121.018 121.223 -0.127 0.000 2.083 54 L HA -0.138 4.205 4.340 0.005 0.000 0.209 54 L C 2.364 179.198 176.870 -0.059 0.000 1.083 54 L CA 1.502 56.239 54.840 -0.171 0.000 0.752 54 L CB -0.571 41.248 42.059 -0.400 0.000 0.899 54 L HN 0.353 nan 8.230 nan 0.000 0.433 55 Y N 0.433 120.613 120.300 -0.200 0.000 2.114 55 Y HA -0.323 4.229 4.550 0.004 0.000 0.284 55 Y C 2.594 178.417 175.900 -0.129 0.000 1.143 55 Y CA 1.973 59.971 58.100 -0.169 0.000 1.135 55 Y CB -0.481 37.820 38.460 -0.265 0.000 0.980 55 Y HN 0.196 nan 8.280 nan 0.000 0.499 56 H N -0.434 118.576 119.070 -0.101 0.000 2.352 56 H HA -0.161 4.398 4.556 0.005 0.000 0.299 56 H C 2.251 177.407 175.328 -0.287 0.000 1.097 56 H CA 2.110 58.033 56.048 -0.208 0.000 1.311 56 H CB -0.229 29.552 29.762 0.032 0.000 1.377 56 H HN 0.356 nan 8.280 nan 0.000 0.504 57 I N -0.425 120.013 120.570 -0.220 0.000 2.202 57 I HA -0.293 3.880 4.170 0.005 0.000 0.242 57 I C 1.615 177.449 176.117 -0.473 0.000 1.091 57 I CA 1.254 62.242 61.300 -0.520 0.000 1.368 57 I CB -0.225 37.272 38.000 -0.839 0.000 1.058 57 I HN 0.243 nan 8.210 nan 0.000 0.410 58 Y N 0.098 120.217 120.300 -0.301 0.000 2.314 58 Y HA -0.147 4.406 4.550 0.005 0.000 0.293 58 Y C 2.463 178.246 175.900 -0.194 0.000 1.129 58 Y CA 0.917 58.892 58.100 -0.208 0.000 1.201 58 Y CB -0.597 37.795 38.460 -0.114 0.000 0.999 58 Y HN -0.101 nan 8.280 nan 0.000 0.541 59 V N -0.244 119.566 119.914 -0.173 0.000 2.255 59 V HA -0.392 3.731 4.120 0.005 0.000 0.247 59 V C 2.504 178.534 176.094 -0.106 0.000 1.051 59 V CA 1.974 64.158 62.300 -0.194 0.000 1.018 59 V CB -1.351 30.230 31.823 -0.404 0.000 0.641 59 V HN 0.462 nan 8.190 nan 0.000 0.445 60 A N -0.372 122.338 122.820 -0.183 0.000 1.877 60 A HA -0.199 4.124 4.320 0.005 0.000 0.216 60 A C 2.163 179.574 177.584 -0.289 0.000 1.186 60 A CA 2.150 54.000 52.037 -0.311 0.000 0.620 60 A CB -0.639 18.049 19.000 -0.519 0.000 0.822 60 A HN 0.463 nan 8.150 nan 0.000 0.443 61 L N 0.135 121.210 121.223 -0.247 0.000 2.046 61 L HA -0.150 4.193 4.340 0.005 0.000 0.208 61 L C 2.114 178.978 176.870 -0.010 0.000 1.077 61 L CA 2.503 57.247 54.840 -0.160 0.000 0.747 61 L CB -0.682 41.257 42.059 -0.199 0.000 0.896 61 L HN 0.529 nan 8.230 nan 0.000 0.432 62 E N -0.706 119.540 120.200 0.076 0.000 2.152 62 E HA -0.193 4.160 4.350 0.005 0.000 0.192 62 E C 2.004 178.657 176.600 0.087 0.000 0.983 62 E CA 1.059 57.555 56.400 0.160 0.000 0.818 62 E CB -0.057 29.780 29.700 0.229 0.000 0.758 62 E HN 0.625 nan 8.360 nan 0.000 0.467 63 E N 0.756 120.986 120.200 0.050 0.000 2.058 63 E HA -0.196 4.157 4.350 0.005 0.000 0.194 63 E C 1.960 178.575 176.600 0.025 0.000 0.997 63 E CA 0.887 57.320 56.400 0.056 0.000 0.801 63 E CB 0.094 29.863 29.700 0.114 0.000 0.746 63 E HN 0.149 nan 8.360 nan 0.000 0.450 64 E N 0.380 120.575 120.200 -0.009 0.000 2.208 64 E HA -0.088 4.265 4.350 0.005 0.000 0.193 64 E C 2.109 178.623 176.600 -0.144 0.000 0.988 64 E CA 0.469 56.837 56.400 -0.052 0.000 0.828 64 E CB -0.027 29.626 29.700 -0.079 0.000 0.763 64 E HN 0.361 nan 8.360 nan 0.000 0.478 65 I N 1.288 121.765 120.570 -0.154 0.000 2.252 65 I HA -0.226 3.947 4.170 0.005 0.000 0.245 65 I C 2.228 178.235 176.117 -0.185 0.000 1.102 65 I CA 0.994 62.123 61.300 -0.285 0.000 1.385 65 I CB -0.090 37.876 38.000 -0.057 0.000 1.064 65 I HN -0.026 nan 8.210 nan 0.000 0.414 66 E N 0.531 120.701 120.200 -0.049 0.000 2.110 66 E HA -0.221 4.132 4.350 0.005 0.000 0.193 66 E C 2.156 178.699 176.600 -0.095 0.000 0.988 66 E CA 0.828 57.197 56.400 -0.052 0.000 0.804 66 E CB -0.356 29.360 29.700 0.025 0.000 0.745 66 E HN 0.401 nan 8.360 nan 0.000 0.458 67 R N 0.726 121.180 120.500 -0.077 0.000 2.096 67 R HA -0.098 4.245 4.340 0.005 0.000 0.235 67 R C 0.692 176.935 176.300 -0.095 0.000 1.127 67 R CA 1.510 57.569 56.100 -0.068 0.000 0.968 67 R CB 0.007 30.282 30.300 -0.042 0.000 0.861 67 R HN 0.099 nan 8.270 nan 0.000 0.440 68 N N -0.284 118.329 118.700 -0.144 0.000 2.187 68 N HA 0.001 4.744 4.740 0.005 0.000 0.212 68 N C 0.699 176.133 175.510 -0.126 0.000 1.152 68 N CA -0.167 52.811 53.050 -0.120 0.000 0.872 68 N CB 0.694 39.107 38.487 -0.123 0.000 1.025 68 N HN 0.254 nan 8.380 nan 0.000 0.514 69 K N 0.990 121.244 120.400 -0.244 0.000 2.209 69 K HA -0.076 4.247 4.320 0.005 0.000 0.204 69 K C 0.731 177.203 176.600 -0.214 0.000 1.048 69 K CA 1.134 57.188 56.287 -0.389 0.000 0.940 69 K CB 0.076 31.958 32.500 -1.029 0.000 0.729 69 K HN 0.232 nan 8.250 nan 0.000 0.451 70 E N 1.242 121.360 120.200 -0.135 0.000 2.474 70 E HA 0.027 4.380 4.350 0.005 0.000 0.194 70 E C 0.122 176.712 176.600 -0.017 0.000 1.041 70 E CA -0.023 56.337 56.400 -0.067 0.000 0.874 70 E CB 0.515 30.181 29.700 -0.057 0.000 0.914 70 E HN 0.204 nan 8.360 nan 0.000 0.498 71 S N 2.186 117.889 115.700 0.004 0.000 2.564 71 S HA 0.088 4.561 4.470 0.005 0.000 0.278 71 S C -1.500 173.131 174.600 0.051 0.000 1.333 71 S CA -1.473 56.745 58.200 0.030 0.000 1.048 71 S CB 0.958 64.183 63.200 0.043 0.000 0.900 71 S HN -0.102 nan 8.310 nan 0.000 0.505 72 P HA -0.058 nan 4.420 nan 0.000 0.225 72 P C 1.373 178.701 177.300 0.046 0.000 1.148 72 P CA 0.837 63.955 63.100 0.030 0.000 0.779 72 P CB -0.410 31.300 31.700 0.016 0.000 0.780 73 V N -5.811 114.150 119.914 0.078 0.000 3.141 73 V HA 0.029 4.152 4.120 0.005 0.000 0.265 73 V C 1.611 177.813 176.094 0.181 0.000 1.126 73 V CA 1.231 63.594 62.300 0.105 0.000 1.141 73 V CB -1.393 30.499 31.823 0.114 0.000 0.743 73 V HN -0.036 nan 8.190 nan 0.000 0.492 74 F N -0.437 119.529 119.950 0.027 0.000 2.835 74 F HA 0.614 5.144 4.527 0.005 0.000 0.341 74 F C 2.227 178.055 175.800 0.047 0.000 0.940 74 F CA 0.422 58.454 58.000 0.054 0.000 1.125 74 F CB 0.113 39.154 39.000 0.068 0.000 0.974 74 F HN 0.077 nan 8.300 nan 0.000 0.601 75 A N 1.536 124.440 122.820 0.140 0.000 1.927 75 A HA -0.166 4.157 4.320 0.005 0.000 0.220 75 A C -0.540 177.025 177.584 -0.030 0.000 1.185 75 A CA 2.293 54.375 52.037 0.075 0.000 0.639 75 A CB -2.095 16.923 19.000 0.030 0.000 0.820 75 A HN 0.340 nan 8.150 nan 0.000 0.451 76 P HA -0.066 nan 4.420 nan 0.000 0.225 76 P C 0.902 178.076 177.300 -0.210 0.000 1.148 76 P CA 1.541 64.555 63.100 -0.142 0.000 0.779 76 P CB -0.101 31.526 31.700 -0.122 0.000 0.780 77 V N -6.350 113.374 119.914 -0.317 0.000 3.214 77 V HA 0.254 4.377 4.120 0.005 0.000 0.330 77 V C 0.046 176.116 176.094 -0.040 0.000 1.403 77 V CA -0.775 61.333 62.300 -0.321 0.000 1.143 77 V CB -1.469 29.950 31.823 -0.673 0.000 1.098 77 V HN -0.092 nan 8.190 nan 0.000 0.463 78 Y N 1.906 122.090 120.300 -0.193 0.000 2.504 78 Y HA 0.637 5.189 4.550 0.004 0.000 0.351 78 Y C -0.696 175.105 175.900 -0.165 0.000 0.988 78 Y CA -1.887 56.259 58.100 0.077 0.000 1.239 78 Y CB 0.576 39.116 38.460 0.134 0.000 1.128 78 Y HN 0.283 nan 8.280 nan 0.000 0.525 79 F N 8.865 128.760 119.950 -0.091 0.000 2.622 79 F HA 0.319 4.849 4.527 0.005 0.000 0.338 79 F C -1.769 173.887 175.800 -0.240 0.000 1.334 79 F CA -1.780 56.157 58.000 -0.105 0.000 1.179 79 F CB 0.902 40.039 39.000 0.227 0.000 1.471 79 F HN 0.386 nan 8.300 nan 0.000 0.576 80 P HA -0.161 nan 4.420 nan 0.000 0.215 80 P C 1.251 178.548 177.300 -0.005 0.000 1.157 80 P CA 1.596 64.544 63.100 -0.254 0.000 0.863 80 P CB 0.535 31.987 31.700 -0.412 0.000 0.787 81 E N 0.328 120.528 120.200 -0.000 0.000 2.106 81 E HA -0.157 4.196 4.350 0.005 0.000 0.192 81 E C 1.975 178.656 176.600 0.135 0.000 0.984 81 E CA 1.118 57.588 56.400 0.117 0.000 0.806 81 E CB -0.468 29.265 29.700 0.055 0.000 0.750 81 E HN 0.361 nan 8.360 nan 0.000 0.458 82 E N 0.281 120.498 120.200 0.028 0.000 2.106 82 E HA -0.038 4.315 4.350 0.005 0.000 0.192 82 E C 1.993 178.480 176.600 -0.188 0.000 0.984 82 E CA 0.728 57.031 56.400 -0.162 0.000 0.806 82 E CB 0.018 29.483 29.700 -0.392 0.000 0.750 82 E HN 0.182 nan 8.360 nan 0.000 0.458 83 L N 0.298 121.438 121.223 -0.138 0.000 2.575 83 L HA 0.113 4.456 4.340 0.005 0.000 0.228 83 L C 0.642 177.512 176.870 -0.001 0.000 1.075 83 L CA -0.316 54.426 54.840 -0.164 0.000 0.867 83 L CB -0.147 41.473 42.059 -0.733 0.000 1.097 83 L HN 0.282 nan 8.230 nan 0.000 0.485 84 H N 0.652 119.701 119.070 -0.035 0.000 3.001 84 H HA 0.059 4.618 4.556 0.005 0.000 0.334 84 H C 0.095 175.381 175.328 -0.070 0.000 1.034 84 H CA 0.144 56.214 56.048 0.038 0.000 1.420 84 H CB 0.873 30.656 29.762 0.035 0.000 1.405 84 H HN 0.087 nan 8.280 nan 0.000 0.593 85 R N 2.775 123.195 120.500 -0.133 0.000 2.394 85 R HA 0.029 4.372 4.340 0.005 0.000 0.220 85 R C 2.068 178.260 176.300 -0.180 0.000 0.887 85 R CA 0.004 55.868 56.100 -0.392 0.000 1.034 85 R CB -0.012 29.767 30.300 -0.867 0.000 1.179 85 R HN 0.686 nan 8.270 nan 0.000 0.561 86 K N 1.399 121.807 120.400 0.012 0.000 2.032 86 K HA -0.098 4.225 4.320 0.005 0.000 0.209 86 K C 1.844 178.513 176.600 0.115 0.000 1.048 86 K CA 1.757 58.101 56.287 0.095 0.000 0.927 86 K CB 0.005 32.588 32.500 0.139 0.000 0.712 86 K HN 0.071 nan 8.250 nan 0.000 0.441 87 A N 0.952 123.850 122.820 0.129 0.000 1.933 87 A HA -0.104 4.219 4.320 0.005 0.000 0.218 87 A C 2.320 179.906 177.584 0.004 0.000 1.175 87 A CA 1.876 53.974 52.037 0.102 0.000 0.628 87 A CB -0.785 18.310 19.000 0.158 0.000 0.814 87 A HN 0.513 nan 8.150 nan 0.000 0.444 88 A N -0.287 122.484 122.820 -0.081 0.000 1.908 88 A HA -0.079 4.244 4.320 0.005 0.000 0.218 88 A C 2.162 179.713 177.584 -0.054 0.000 1.181 88 A CA 1.596 53.571 52.037 -0.104 0.000 0.627 88 A CB -0.596 18.278 19.000 -0.211 0.000 0.818 88 A HN 0.476 nan 8.150 nan 0.000 0.445 89 L N -0.862 120.340 121.223 -0.036 0.000 2.141 89 L HA -0.174 4.169 4.340 0.005 0.000 0.209 89 L C 2.552 179.289 176.870 -0.223 0.000 1.094 89 L CA 1.382 56.182 54.840 -0.066 0.000 0.763 89 L CB -0.499 41.559 42.059 -0.002 0.000 0.908 89 L HN 0.468 nan 8.230 nan 0.000 0.437 90 E N -0.462 119.631 120.200 -0.178 0.000 2.058 90 E HA -0.255 4.098 4.350 0.005 0.000 0.194 90 E C 2.273 178.608 176.600 -0.441 0.000 0.997 90 E CA 1.073 57.217 56.400 -0.428 0.000 0.801 90 E CB -0.062 29.652 29.700 0.024 0.000 0.746 90 E HN 0.437 nan 8.360 nan 0.000 0.450 91 Q N 0.813 120.507 119.800 -0.175 0.000 2.077 91 Q HA -0.205 4.138 4.340 0.005 0.000 0.206 91 Q C 1.837 177.771 176.000 -0.109 0.000 0.989 91 Q CA 1.385 57.122 55.803 -0.111 0.000 0.853 91 Q CB -0.339 28.368 28.738 -0.052 0.000 0.907 91 Q HN 0.332 nan 8.270 nan 0.000 0.418 92 D N 0.381 120.742 120.400 -0.064 0.000 2.117 92 D HA -0.075 4.568 4.640 0.005 0.000 0.198 92 D C 2.139 178.553 176.300 0.189 0.000 0.982 92 D CA 0.688 54.765 54.000 0.129 0.000 0.828 92 D CB -0.174 40.773 40.800 0.245 0.000 0.967 92 D HN 0.191 nan 8.370 nan 0.000 0.464 93 L N 0.552 121.672 121.223 -0.172 0.000 2.201 93 L HA -0.053 4.290 4.340 0.005 0.000 0.212 93 L C 2.436 179.110 176.870 -0.326 0.000 1.105 93 L CA 0.668 55.364 54.840 -0.239 0.000 0.775 93 L CB -0.320 41.261 42.059 -0.798 0.000 0.913 93 L HN -0.036 nan 8.230 nan 0.000 0.440 94 A N 0.009 122.491 122.820 -0.564 0.000 1.972 94 A HA -0.258 4.065 4.320 0.005 0.000 0.219 94 A C 2.132 179.745 177.584 0.048 0.000 1.169 94 A CA 1.417 53.364 52.037 -0.151 0.000 0.635 94 A CB -0.657 18.312 19.000 -0.050 0.000 0.810 94 A HN 0.428 nan 8.150 nan 0.000 0.446 95 F N -1.086 118.792 119.950 -0.119 0.000 2.128 95 F HA -0.096 4.434 4.527 0.004 0.000 0.295 95 F C 1.913 177.599 175.800 -0.191 0.000 1.100 95 F CA 1.528 59.407 58.000 -0.203 0.000 1.260 95 F CB -0.463 38.319 39.000 -0.363 0.000 1.009 95 F HN 0.348 nan 8.300 nan 0.000 0.476 96 W N -1.563 119.706 121.300 -0.052 0.000 2.467 96 W HA -0.105 4.558 4.660 0.005 0.000 0.275 96 W C 1.369 177.709 176.519 -0.298 0.000 1.239 96 W CA 0.943 58.159 57.345 -0.215 0.000 1.266 96 W CB -0.312 29.161 29.460 0.022 0.000 1.112 96 W HN 0.049 nan 8.180 nan 0.000 0.576 97 Y N -0.772 119.604 120.300 0.127 0.000 2.471 97 Y HA 0.421 4.974 4.550 0.005 0.000 0.249 97 Y C 1.268 177.228 175.900 0.101 0.000 1.116 97 Y CA 0.237 58.413 58.100 0.128 0.000 1.240 97 Y CB 0.398 38.977 38.460 0.198 0.000 1.251 97 Y HN -0.103 nan 8.280 nan 0.000 0.527 98 G N 1.180 110.097 108.800 0.196 0.000 2.685 98 G HA2 -0.198 3.765 3.960 0.005 0.000 0.387 98 G HA3 -0.198 3.765 3.960 0.005 0.000 0.387 98 G C -2.074 172.987 174.900 0.270 0.000 1.324 98 G CA -0.473 44.718 45.100 0.153 0.000 0.878 98 G HN -0.029 nan 8.290 nan 0.000 0.527 99 P HA -0.032 nan 4.420 nan 0.000 0.222 99 P C 1.124 178.502 177.300 0.131 0.000 1.147 99 P CA 1.073 64.295 63.100 0.202 0.000 0.790 99 P CB 0.070 31.831 31.700 0.103 0.000 0.780 100 R N -0.031 120.516 120.500 0.079 0.000 2.586 100 R HA 0.092 4.435 4.340 0.005 0.000 0.306 100 R C 1.864 178.115 176.300 -0.082 0.000 1.079 100 R CA -0.299 55.766 56.100 -0.059 0.000 1.083 100 R CB -0.553 29.729 30.300 -0.031 0.000 1.306 100 R HN 0.395 nan 8.270 nan 0.000 0.567 101 W N 0.898 122.188 121.300 -0.017 0.000 2.305 101 W HA -0.283 4.379 4.660 0.003 0.000 0.308 101 W C 1.109 177.516 176.519 -0.187 0.000 1.226 101 W CA 0.974 58.272 57.345 -0.078 0.000 1.253 101 W CB -0.725 28.696 29.460 -0.066 0.000 1.146 101 W HN 0.223 nan 8.180 nan 0.000 0.507 102 Q N 1.036 120.159 119.800 -1.129 0.000 2.226 102 Q HA -0.186 4.157 4.340 0.005 0.000 0.204 102 Q C 2.077 177.826 176.000 -0.419 0.000 0.975 102 Q CA 2.082 57.274 55.803 -1.018 0.000 0.866 102 Q CB -0.115 27.840 28.738 -1.304 0.000 0.915 102 Q HN 0.463 nan 8.270 nan 0.000 0.440 103 E N -0.814 119.201 120.200 -0.309 0.000 2.216 103 E HA -0.114 4.239 4.350 0.005 0.000 0.192 103 E C 1.714 178.265 176.600 -0.080 0.000 0.988 103 E CA 1.237 57.543 56.400 -0.157 0.000 0.834 103 E CB 0.438 30.064 29.700 -0.122 0.000 0.772 103 E HN 0.381 nan 8.360 nan 0.000 0.479 104 V N -0.851 119.022 119.914 -0.069 0.000 3.635 104 V HA 0.206 4.329 4.120 0.005 0.000 0.266 104 V C 0.970 177.036 176.094 -0.048 0.000 1.316 104 V CA -0.490 61.809 62.300 -0.002 0.000 1.060 104 V CB -0.605 31.267 31.823 0.081 0.000 0.820 104 V HN 0.123 nan 8.190 nan 0.000 0.447 105 I N 0.931 121.388 120.570 -0.188 0.000 2.813 105 I HA 0.373 4.546 4.170 0.005 0.000 0.287 105 I C -1.611 174.507 176.117 0.002 0.000 1.196 105 I CA -1.519 59.593 61.300 -0.313 0.000 1.421 105 I CB -0.314 37.455 38.000 -0.386 0.000 1.365 105 I HN 0.059 nan 8.210 nan 0.000 0.591 106 P HA 0.068 nan 4.420 nan 0.000 0.272 106 P C -1.414 176.060 177.300 0.290 0.000 1.223 106 P CA 0.191 63.384 63.100 0.154 0.000 0.784 106 P CB 0.549 32.329 31.700 0.133 0.000 0.923 107 Y N 1.427 121.730 120.300 0.006 0.000 2.475 107 Y HA 0.272 4.826 4.550 0.006 0.000 0.343 107 Y C -0.242 175.587 175.900 -0.118 0.000 1.068 107 Y CA -0.620 57.377 58.100 -0.171 0.000 1.307 107 Y CB 0.426 38.719 38.460 -0.278 0.000 1.097 107 Y HN 0.405 nan 8.280 nan 0.000 0.530 108 T N 2.360 116.740 114.554 -0.291 0.000 2.927 108 T HA 0.425 4.778 4.350 0.005 0.000 0.281 108 T C -2.050 172.422 174.700 -0.379 0.000 0.998 108 T CA -2.173 59.773 62.100 -0.258 0.000 1.019 108 T CB 1.951 70.741 68.868 -0.131 0.000 1.061 108 T HN 0.243 nan 8.240 nan 0.000 0.518 109 P HA -0.077 nan 4.420 nan 0.000 0.216 109 P C 1.574 178.750 177.300 -0.207 0.000 1.153 109 P CA 1.672 64.633 63.100 -0.232 0.000 0.858 109 P CB -0.274 31.339 31.700 -0.145 0.000 0.789 110 A N -1.554 121.168 122.820 -0.163 0.000 1.968 110 A HA -0.124 4.199 4.320 0.005 0.000 0.217 110 A C 2.126 179.651 177.584 -0.099 0.000 1.169 110 A CA 1.397 53.361 52.037 -0.121 0.000 0.638 110 A CB -1.264 17.673 19.000 -0.106 0.000 0.812 110 A HN 0.108 nan 8.150 nan 0.000 0.446 111 M N -1.106 118.408 119.600 -0.144 0.000 2.117 111 M HA -0.205 4.278 4.480 0.005 0.000 0.262 111 M C 2.489 178.717 176.300 -0.121 0.000 1.065 111 M CA 1.999 57.243 55.300 -0.095 0.000 1.114 111 M CB -0.366 32.183 32.600 -0.084 0.000 1.361 111 M HN 0.614 nan 8.290 nan 0.000 0.408 112 Q N 0.589 120.153 119.800 -0.392 0.000 2.119 112 Q HA -0.158 4.185 4.340 0.005 0.000 0.201 112 Q C 2.060 178.018 176.000 -0.071 0.000 0.972 112 Q CA 1.404 57.028 55.803 -0.299 0.000 0.847 112 Q CB 0.069 28.476 28.738 -0.553 0.000 0.903 112 Q HN 0.430 nan 8.270 nan 0.000 0.433 113 R N -0.711 119.744 120.500 -0.076 0.000 2.105 113 R HA -0.189 4.154 4.340 0.005 0.000 0.239 113 R C 2.231 178.554 176.300 0.039 0.000 1.135 113 R CA 1.527 57.610 56.100 -0.027 0.000 0.967 113 R CB -0.370 29.898 30.300 -0.053 0.000 0.861 113 R HN 0.353 nan 8.270 nan 0.000 0.442 114 Y N 1.072 121.312 120.300 -0.100 0.000 2.133 114 Y HA -0.171 4.383 4.550 0.006 0.000 0.287 114 Y C 2.192 178.013 175.900 -0.133 0.000 1.134 114 Y CA 0.807 58.840 58.100 -0.112 0.000 1.133 114 Y CB -0.608 37.775 38.460 -0.129 0.000 0.987 114 Y HN -0.246 nan 8.280 nan 0.000 0.502 115 V N 0.865 120.824 119.914 0.074 0.000 2.332 115 V HA -0.339 3.784 4.120 0.005 0.000 0.248 115 V C 2.495 178.590 176.094 0.002 0.000 1.055 115 V CA 2.389 64.672 62.300 -0.028 0.000 1.038 115 V CB -0.708 31.177 31.823 0.104 0.000 0.651 115 V HN 0.311 nan 8.190 nan 0.000 0.450 116 K N 0.101 120.548 120.400 0.077 0.000 2.057 116 K HA -0.261 4.062 4.320 0.005 0.000 0.207 116 K C 2.361 178.985 176.600 0.041 0.000 1.049 116 K CA 1.790 58.130 56.287 0.089 0.000 0.931 116 K CB -0.120 32.414 32.500 0.057 0.000 0.714 116 K HN 0.235 nan 8.250 nan 0.000 0.440 117 R N 1.120 121.625 120.500 0.008 0.000 2.075 117 R HA -0.026 4.317 4.340 0.005 0.000 0.232 117 R C 2.156 178.388 176.300 -0.113 0.000 1.126 117 R CA 1.308 57.395 56.100 -0.021 0.000 0.963 117 R CB -0.655 29.643 30.300 -0.003 0.000 0.858 117 R HN 0.266 nan 8.270 nan 0.000 0.435 118 L N -0.338 120.754 121.223 -0.219 0.000 2.042 118 L HA -0.247 4.096 4.340 0.005 0.000 0.210 118 L C 2.424 179.138 176.870 -0.260 0.000 1.076 118 L CA 1.573 56.188 54.840 -0.375 0.000 0.749 118 L CB -0.617 41.174 42.059 -0.447 0.000 0.893 118 L HN 0.379 nan 8.230 nan 0.000 0.432 119 H N -0.231 118.791 119.070 -0.080 0.000 2.395 119 H HA -0.106 4.452 4.556 0.005 0.000 0.299 119 H C 2.181 177.486 175.328 -0.039 0.000 1.070 119 H CA 1.245 57.260 56.048 -0.055 0.000 1.356 119 H CB -0.018 29.721 29.762 -0.039 0.000 1.401 119 H HN 0.460 nan 8.280 nan 0.000 0.524 120 E N 0.252 120.500 120.200 0.078 0.000 2.085 120 E HA -0.113 4.240 4.350 0.005 0.000 0.194 120 E C 2.408 179.029 176.600 0.035 0.000 0.994 120 E CA 1.132 57.561 56.400 0.048 0.000 0.801 120 E CB 0.075 29.797 29.700 0.036 0.000 0.743 120 E HN 0.108 nan 8.360 nan 0.000 0.453 121 V N 0.720 120.643 119.914 0.015 0.000 2.295 121 V HA -0.195 3.928 4.120 0.005 0.000 0.246 121 V C 2.352 178.464 176.094 0.029 0.000 1.049 121 V CA 2.033 64.354 62.300 0.035 0.000 1.024 121 V CB -0.957 30.895 31.823 0.047 0.000 0.648 121 V HN 0.439 nan 8.190 nan 0.000 0.447 122 G N -0.456 108.347 108.800 0.005 0.000 2.432 122 G HA2 -0.222 3.741 3.960 0.005 0.000 0.219 122 G HA3 -0.222 3.741 3.960 0.005 0.000 0.219 122 G C 1.775 176.685 174.900 0.016 0.000 1.135 122 G CA 0.655 45.755 45.100 0.000 0.000 0.767 122 G HN 0.461 nan 8.290 nan 0.000 0.550 123 R N -0.562 119.957 120.500 0.032 0.000 2.112 123 R HA 0.070 4.413 4.340 0.005 0.000 0.216 123 R C 2.577 178.888 176.300 0.019 0.000 1.080 123 R CA 1.544 57.658 56.100 0.023 0.000 0.996 123 R CB -0.021 30.294 30.300 0.024 0.000 0.902 123 R HN 0.495 nan 8.270 nan 0.000 0.449 124 T N -2.144 112.426 114.554 0.026 0.000 2.959 124 T HA 0.086 4.439 4.350 0.005 0.000 0.254 124 T C 0.389 175.107 174.700 0.031 0.000 1.003 124 T CA -0.304 61.810 62.100 0.025 0.000 0.950 124 T CB 0.455 69.337 68.868 0.024 0.000 1.090 124 T HN 0.304 nan 8.240 nan 0.000 0.503 125 E N 1.136 121.360 120.200 0.040 0.000 3.711 125 E HA 0.234 4.587 4.350 0.005 0.000 0.267 125 E C -2.493 174.148 176.600 0.068 0.000 1.198 125 E CA -1.619 54.812 56.400 0.051 0.000 1.150 125 E CB 1.141 30.874 29.700 0.055 0.000 1.297 125 E HN 0.196 nan 8.360 nan 0.000 0.399 126 P HA -0.212 nan 4.420 nan 0.000 0.230 126 P C 1.252 178.628 177.300 0.126 0.000 1.158 126 P CA 0.971 64.116 63.100 0.075 0.000 0.769 126 P CB 0.225 31.951 31.700 0.043 0.000 0.807 127 E N 0.987 121.252 120.200 0.108 0.000 2.267 127 E HA -0.158 4.195 4.350 0.005 0.000 0.197 127 E C 1.610 178.294 176.600 0.139 0.000 0.998 127 E CA 0.979 57.449 56.400 0.116 0.000 0.830 127 E CB -1.110 28.636 29.700 0.077 0.000 0.751 127 E HN 0.360 nan 8.360 nan 0.000 0.491 128 L N 0.218 121.529 121.223 0.147 0.000 2.592 128 L HA 0.089 4.432 4.340 0.005 0.000 0.227 128 L C 2.163 179.185 176.870 0.253 0.000 1.127 128 L CA -0.240 54.701 54.840 0.168 0.000 0.884 128 L CB -0.143 42.007 42.059 0.151 0.000 1.065 128 L HN 0.061 nan 8.230 nan 0.000 0.457 129 L N -0.155 121.240 121.223 0.286 0.000 2.141 129 L HA -0.127 4.216 4.340 0.005 0.000 0.209 129 L C 2.366 179.545 176.870 0.514 0.000 1.094 129 L CA 1.331 56.382 54.840 0.351 0.000 0.763 129 L CB -0.339 41.835 42.059 0.192 0.000 0.908 129 L HN 0.044 nan 8.230 nan 0.000 0.437 130 V N -0.300 119.920 119.914 0.511 0.000 2.453 130 V HA -0.318 3.805 4.120 0.005 0.000 0.252 130 V C 2.557 178.868 176.094 0.362 0.000 1.068 130 V CA 1.818 64.373 62.300 0.425 0.000 1.070 130 V CB -0.528 31.404 31.823 0.182 0.000 0.664 130 V HN 0.561 nan 8.190 nan 0.000 0.461 131 A N -1.406 121.565 122.820 0.253 0.000 1.933 131 A HA -0.236 4.087 4.320 0.005 0.000 0.218 131 A C 2.091 179.769 177.584 0.157 0.000 1.175 131 A CA 1.827 53.961 52.037 0.160 0.000 0.628 131 A CB -0.808 18.204 19.000 0.020 0.000 0.814 131 A HN 0.760 nan 8.150 nan 0.000 0.444 132 H N -0.801 118.414 119.070 0.243 0.000 2.395 132 H HA 0.074 4.633 4.556 0.005 0.000 0.299 132 H C 2.552 177.986 175.328 0.176 0.000 1.070 132 H CA 1.269 57.420 56.048 0.172 0.000 1.356 132 H CB -0.234 29.601 29.762 0.122 0.000 1.401 132 H HN 0.534 nan 8.280 nan 0.000 0.524 133 A N 0.885 123.978 122.820 0.455 0.000 1.898 133 A HA -0.204 4.119 4.320 0.005 0.000 0.216 133 A C 2.276 180.160 177.584 0.499 0.000 1.181 133 A CA 1.330 53.694 52.037 0.546 0.000 0.620 133 A CB -0.992 18.566 19.000 0.930 0.000 0.819 133 A HN 0.481 nan 8.150 nan 0.000 0.442 134 Y N 1.370 121.896 120.300 0.375 0.000 2.070 134 Y HA -0.241 4.312 4.550 0.005 0.000 0.280 134 Y C 2.559 178.564 175.900 0.176 0.000 1.148 134 Y CA 2.599 60.879 58.100 0.300 0.000 1.125 134 Y CB -0.932 37.688 38.460 0.265 0.000 0.975 134 Y HN 0.278 nan 8.280 nan 0.000 0.492 135 T N 1.542 116.124 114.554 0.047 0.000 2.652 135 T HA -0.164 4.189 4.350 0.005 0.000 0.267 135 T C 1.980 176.555 174.700 -0.208 0.000 1.039 135 T CA 1.707 63.690 62.100 -0.194 0.000 1.153 135 T CB -0.195 68.573 68.868 -0.168 0.000 0.863 135 T HN 0.276 nan 8.240 nan 0.000 0.428 136 R N -0.233 120.197 120.500 -0.117 0.000 2.056 136 R HA 0.017 4.360 4.340 0.005 0.000 0.227 136 R C 2.420 178.730 176.300 0.016 0.000 1.149 136 R CA 1.331 57.351 56.100 -0.134 0.000 0.937 136 R CB -0.819 29.238 30.300 -0.404 0.000 0.835 136 R HN 0.433 nan 8.270 nan 0.000 0.430 137 Y N 1.218 121.605 120.300 0.145 0.000 2.163 137 Y HA -0.085 4.468 4.550 0.005 0.000 0.288 137 Y C 2.412 178.241 175.900 -0.118 0.000 1.136 137 Y CA 0.952 59.110 58.100 0.097 0.000 1.147 137 Y CB -0.591 37.889 38.460 0.034 0.000 0.987 137 Y HN -0.020 nan 8.280 nan 0.000 0.509 138 L N -1.296 119.901 121.223 -0.044 0.000 2.217 138 L HA -0.064 4.279 4.340 0.005 0.000 0.211 138 L C 2.487 179.293 176.870 -0.107 0.000 1.107 138 L CA 1.183 55.932 54.840 -0.152 0.000 0.783 138 L CB -1.173 40.763 42.059 -0.204 0.000 0.919 138 L HN 0.335 nan 8.230 nan 0.000 0.442 139 G N -0.124 108.622 108.800 -0.090 0.000 2.402 139 G HA2 -0.227 3.736 3.960 0.005 0.000 0.216 139 G HA3 -0.227 3.736 3.960 0.005 0.000 0.216 139 G C 1.123 176.085 174.900 0.103 0.000 1.162 139 G CA 0.567 45.681 45.100 0.025 0.000 0.777 139 G HN 0.277 nan 8.290 nan 0.000 0.539 140 D N 0.040 120.531 120.400 0.151 0.000 2.144 140 D HA -0.059 4.584 4.640 0.005 0.000 0.200 140 D C 2.374 178.789 176.300 0.192 0.000 0.978 140 D CA 0.365 54.517 54.000 0.253 0.000 0.833 140 D CB -0.264 40.777 40.800 0.401 0.000 0.961 140 D HN 0.222 nan 8.370 nan 0.000 0.470 141 L N 0.838 122.058 121.223 -0.006 0.000 2.017 141 L HA -0.109 4.234 4.340 0.005 0.000 0.208 141 L C 2.112 178.942 176.870 -0.067 0.000 1.073 141 L CA 1.616 56.306 54.840 -0.250 0.000 0.745 141 L CB -0.625 41.075 42.059 -0.598 0.000 0.894 141 L HN -0.149 nan 8.230 nan 0.000 0.432 142 S N -0.549 115.134 115.700 -0.028 0.000 2.383 142 S HA -0.040 4.433 4.470 0.005 0.000 0.227 142 S C 1.650 176.283 174.600 0.056 0.000 1.026 142 S CA 1.111 59.316 58.200 0.009 0.000 0.981 142 S CB -0.588 62.624 63.200 0.020 0.000 0.818 142 S HN 0.666 nan 8.310 nan 0.000 0.472 143 G N 0.129 108.990 108.800 0.102 0.000 3.159 143 G HA2 0.340 4.303 3.960 0.005 0.000 0.232 143 G HA3 0.340 4.303 3.960 0.005 0.000 0.232 143 G C 1.169 176.155 174.900 0.143 0.000 1.116 143 G CA 0.380 45.546 45.100 0.111 0.000 0.767 143 G HN 0.504 nan 8.290 nan 0.000 0.547 144 G N 0.636 109.560 108.800 0.207 0.000 2.450 144 G HA2 -0.170 3.793 3.960 0.005 0.000 0.220 144 G HA3 -0.170 3.793 3.960 0.005 0.000 0.220 144 G C 1.724 176.761 174.900 0.230 0.000 1.130 144 G CA 0.694 46.000 45.100 0.343 0.000 0.760 144 G HN 0.354 nan 8.290 nan 0.000 0.557 145 Q N 0.039 119.910 119.800 0.119 0.000 2.137 145 Q HA 0.059 4.402 4.340 0.005 0.000 0.198 145 Q C 2.949 178.951 176.000 0.003 0.000 0.960 145 Q CA 0.550 56.390 55.803 0.061 0.000 0.847 145 Q CB -0.560 28.204 28.738 0.045 0.000 0.915 145 Q HN 0.410 nan 8.270 nan 0.000 0.448 146 V N 1.314 121.229 119.914 0.002 0.000 2.295 146 V HA -0.233 3.890 4.120 0.005 0.000 0.246 146 V C 2.371 178.408 176.094 -0.096 0.000 1.049 146 V CA 1.441 63.719 62.300 -0.038 0.000 1.024 146 V CB -0.529 31.278 31.823 -0.025 0.000 0.648 146 V HN 0.242 nan 8.190 nan 0.000 0.447 147 L N -0.359 120.796 121.223 -0.114 0.000 2.156 147 L HA -0.141 4.202 4.340 0.005 0.000 0.208 147 L C 2.549 179.189 176.870 -0.383 0.000 1.095 147 L CA 1.415 56.097 54.840 -0.262 0.000 0.770 147 L CB -0.505 41.425 42.059 -0.216 0.000 0.914 147 L HN 0.315 nan 8.230 nan 0.000 0.439 148 K N 0.894 121.036 120.400 -0.430 0.000 2.032 148 K HA -0.282 4.041 4.320 0.005 0.000 0.209 148 K C 2.237 178.708 176.600 -0.215 0.000 1.048 148 K CA 1.805 57.827 56.287 -0.442 0.000 0.927 148 K CB -0.040 32.356 32.500 -0.173 0.000 0.712 148 K HN 0.133 nan 8.250 nan 0.000 0.441 149 K N 0.707 121.028 120.400 -0.131 0.000 2.057 149 K HA -0.130 4.193 4.320 0.005 0.000 0.207 149 K C 2.081 178.637 176.600 -0.074 0.000 1.049 149 K CA 1.425 57.662 56.287 -0.082 0.000 0.931 149 K CB -0.120 32.346 32.500 -0.057 0.000 0.714 149 K HN 0.177 nan 8.250 nan 0.000 0.440 150 I N 1.268 121.793 120.570 -0.075 0.000 2.226 150 I HA -0.256 3.917 4.170 0.005 0.000 0.245 150 I C 2.537 178.655 176.117 0.002 0.000 1.100 150 I CA 1.265 62.550 61.300 -0.025 0.000 1.374 150 I CB -0.312 37.676 38.000 -0.021 0.000 1.057 150 I HN 0.273 nan 8.210 nan 0.000 0.413 151 A N 0.079 122.889 122.820 -0.016 0.000 1.902 151 A HA -0.254 4.069 4.320 0.005 0.000 0.217 151 A C 2.248 179.738 177.584 -0.156 0.000 1.181 151 A CA 1.524 53.488 52.037 -0.123 0.000 0.623 151 A CB -0.637 18.195 19.000 -0.280 0.000 0.818 151 A HN 0.458 nan 8.150 nan 0.000 0.443 152 Q N -0.619 119.110 119.800 -0.118 0.000 2.096 152 Q HA -0.224 4.119 4.340 0.005 0.000 0.204 152 Q C 2.195 178.158 176.000 -0.060 0.000 0.982 152 Q CA 1.933 57.688 55.803 -0.081 0.000 0.850 152 Q CB -0.202 28.496 28.738 -0.066 0.000 0.901 152 Q HN 0.743 nan 8.270 nan 0.000 0.422 153 K N 0.290 120.658 120.400 -0.053 0.000 2.057 153 K HA -0.092 4.231 4.320 0.005 0.000 0.206 153 K C 2.016 178.593 176.600 -0.039 0.000 1.050 153 K CA 1.071 57.335 56.287 -0.039 0.000 0.935 153 K CB -0.095 32.386 32.500 -0.032 0.000 0.715 153 K HN 0.161 nan 8.250 nan 0.000 0.439 154 A N 0.839 123.629 122.820 -0.050 0.000 1.929 154 A HA -0.021 4.302 4.320 0.005 0.000 0.216 154 A C 1.908 179.455 177.584 -0.062 0.000 1.176 154 A CA 1.058 53.061 52.037 -0.056 0.000 0.628 154 A CB -0.274 18.685 19.000 -0.068 0.000 0.816 154 A HN 0.322 nan 8.150 nan 0.000 0.444 155 L N -1.288 119.892 121.223 -0.073 0.000 2.554 155 L HA 0.107 4.450 4.340 0.005 0.000 0.225 155 L C -0.414 176.473 176.870 0.028 0.000 1.104 155 L CA -0.049 54.776 54.840 -0.024 0.000 0.866 155 L CB -0.246 41.794 42.059 -0.032 0.000 1.047 155 L HN 0.179 nan 8.230 nan 0.000 0.468 156 D N 1.711 122.111 120.400 -0.000 0.000 2.803 156 D HA -0.169 4.474 4.640 0.005 0.000 0.233 156 D C -0.065 176.245 176.300 0.017 0.000 1.182 156 D CA 0.797 54.799 54.000 0.003 0.000 0.726 156 D CB -1.153 39.649 40.800 0.003 0.000 0.987 156 D HN 0.175 nan 8.370 nan 0.000 0.412 157 L N 0.467 121.696 121.223 0.011 0.000 2.473 157 L HA 0.265 4.607 4.340 0.005 0.000 0.268 157 L C -0.795 176.072 176.870 -0.004 0.000 1.215 157 L CA -1.328 53.519 54.840 0.011 0.000 0.823 157 L CB -0.205 41.821 42.059 -0.056 0.000 1.099 157 L HN 0.052 nan 8.230 nan 0.000 0.483 158 P HA 0.028 nan 4.420 nan 0.000 0.272 158 P C -0.396 176.882 177.300 -0.037 0.000 1.240 158 P CA -0.465 62.639 63.100 0.006 0.000 0.791 158 P CB 0.594 32.324 31.700 0.049 0.000 0.978 159 S N -1.401 114.280 115.700 -0.032 0.000 3.324 159 S HA 0.132 4.605 4.470 0.005 0.000 0.229 159 S C 0.716 175.283 174.600 -0.056 0.000 1.417 159 S CA -0.182 57.989 58.200 -0.049 0.000 1.211 159 S CB -1.384 61.795 63.200 -0.035 0.000 1.157 159 S HN 0.446 nan 8.310 nan 0.000 0.491 160 S N -0.292 115.361 115.700 -0.080 0.000 2.593 160 S HA 0.530 5.003 4.470 0.005 0.000 0.236 160 S C 1.320 175.844 174.600 -0.127 0.000 0.991 160 S CA -0.087 58.071 58.200 -0.070 0.000 0.963 160 S CB -0.256 62.940 63.200 -0.007 0.000 0.865 160 S HN 1.534 nan 8.310 nan 0.000 0.488 161 G N 0.771 109.472 108.800 -0.165 0.000 2.160 161 G HA2 -0.211 3.752 3.960 0.005 0.000 0.251 161 G HA3 -0.211 3.752 3.960 0.005 0.000 0.251 161 G C -0.335 174.435 174.900 -0.215 0.000 1.008 161 G CA 0.305 45.312 45.100 -0.155 0.000 0.724 161 G HN 0.646 nan 8.290 nan 0.000 0.514 162 E N -2.389 117.572 120.200 -0.399 0.000 2.412 162 E HA 0.588 4.941 4.350 0.005 0.000 0.279 162 E C 0.760 176.802 176.600 -0.930 0.000 0.984 162 E CA -0.547 55.547 56.400 -0.511 0.000 0.788 162 E CB 1.555 30.992 29.700 -0.437 0.000 1.277 162 E HN 1.266 nan 8.360 nan 0.000 0.455 163 G N 0.398 108.870 108.800 -0.546 0.000 2.231 163 G HA2 -0.211 3.752 3.960 0.005 0.000 0.206 163 G HA3 -0.211 3.752 3.960 0.005 0.000 0.206 163 G C 0.352 175.463 174.900 0.350 0.000 0.996 163 G CA -0.063 44.847 45.100 -0.315 0.000 0.645 163 G HN 0.357 nan 8.290 nan 0.000 0.498 164 L N 0.623 121.969 121.223 0.205 0.000 3.267 164 L HA 0.523 4.865 4.340 0.005 0.000 0.289 164 L C 2.317 179.385 176.870 0.330 0.000 1.260 164 L CA 0.469 55.577 54.840 0.446 0.000 1.034 164 L CB 0.537 42.807 42.059 0.352 0.000 1.413 164 L HN 0.249 nan 8.230 nan 0.000 0.594 165 A N 0.519 123.431 122.820 0.153 0.000 1.978 165 A HA -0.263 4.060 4.320 0.005 0.000 0.220 165 A C 1.970 179.524 177.584 -0.049 0.000 1.170 165 A CA 1.472 53.526 52.037 0.029 0.000 0.636 165 A CB -0.542 18.441 19.000 -0.029 0.000 0.810 165 A HN 0.498 nan 8.150 nan 0.000 0.448 166 F N -0.154 119.694 119.950 -0.169 0.000 2.192 166 F HA -0.186 4.343 4.527 0.004 0.000 0.301 166 F C 1.350 176.819 175.800 -0.552 0.000 1.079 166 F CA 1.427 59.160 58.000 -0.444 0.000 1.303 166 F CB -0.345 38.339 39.000 -0.528 0.000 1.024 166 F HN 0.212 nan 8.300 nan 0.000 0.494 167 F N -0.111 119.741 119.950 -0.163 0.000 2.811 167 F HA 0.147 4.677 4.527 0.005 0.000 0.301 167 F C 0.655 176.351 175.800 -0.173 0.000 1.151 167 F CA 0.351 58.242 58.000 -0.183 0.000 1.412 167 F CB -0.485 38.562 39.000 0.078 0.000 1.113 167 F HN -0.302 nan 8.300 nan 0.000 0.579 168 T N 0.167 114.638 114.554 -0.139 0.000 2.812 168 T HA 0.354 4.707 4.350 0.005 0.000 0.282 168 T C -0.799 173.747 174.700 -0.258 0.000 0.990 168 T CA -0.342 61.705 62.100 -0.088 0.000 0.960 168 T CB 0.805 69.650 68.868 -0.039 0.000 0.948 168 T HN -0.238 nan 8.240 nan 0.000 0.438 169 F N 5.242 125.067 119.950 -0.209 0.000 2.351 169 F HA 0.295 4.825 4.527 0.005 0.000 0.362 169 F C -1.127 174.555 175.800 -0.196 0.000 1.131 169 F CA -2.359 55.489 58.000 -0.254 0.000 1.187 169 F CB 1.088 39.907 39.000 -0.301 0.000 1.434 169 F HN 0.407 nan 8.300 nan 0.000 0.553 170 P HA -0.101 nan 4.420 nan 0.000 0.226 170 P C 0.120 177.401 177.300 -0.032 0.000 1.153 170 P CA 1.173 64.248 63.100 -0.041 0.000 0.777 170 P CB 0.222 31.887 31.700 -0.058 0.000 0.794 171 N N -0.425 118.251 118.700 -0.041 0.000 2.314 171 N HA 0.183 4.926 4.740 0.005 0.000 0.200 171 N C 0.153 175.613 175.510 -0.084 0.000 1.135 171 N CA -0.118 52.909 53.050 -0.039 0.000 0.835 171 N CB 0.023 38.501 38.487 -0.015 0.000 0.989 171 N HN 0.187 nan 8.380 nan 0.000 0.478 172 I N 0.646 121.151 120.570 -0.108 0.000 2.382 172 I HA 0.278 4.451 4.170 0.005 0.000 0.285 172 I C 0.750 176.827 176.117 -0.066 0.000 1.007 172 I CA -0.475 60.734 61.300 -0.151 0.000 1.142 172 I CB 1.705 39.507 38.000 -0.329 0.000 1.289 172 I HN 0.028 nan 8.210 nan 0.000 0.453 173 A N 3.971 126.772 122.820 -0.031 0.000 1.970 173 A HA 0.036 4.359 4.320 0.005 0.000 0.216 173 A C 1.132 178.710 177.584 -0.010 0.000 1.170 173 A CA 0.799 52.828 52.037 -0.012 0.000 0.645 173 A CB 0.133 19.133 19.000 0.001 0.000 0.816 173 A HN 0.549 nan 8.150 nan 0.000 0.447 174 S N -1.692 114.004 115.700 -0.006 0.000 2.779 174 S HA 0.554 5.027 4.470 0.005 0.000 0.293 174 S C 0.725 175.328 174.600 0.005 0.000 1.150 174 S CA -0.030 58.171 58.200 0.001 0.000 1.057 174 S CB 1.186 64.394 63.200 0.012 0.000 1.021 174 S HN 0.692 nan 8.310 nan 0.000 0.485 175 A N 4.093 126.901 122.820 -0.020 0.000 1.908 175 A HA -0.029 4.294 4.320 0.005 0.000 0.218 175 A C 2.103 179.694 177.584 0.012 0.000 1.181 175 A CA 2.495 54.514 52.037 -0.030 0.000 0.627 175 A CB -1.416 17.549 19.000 -0.057 0.000 0.818 175 A HN 0.758 nan 8.150 nan 0.000 0.445 176 T N 0.090 114.645 114.554 0.003 0.000 2.652 176 T HA -0.169 4.184 4.350 0.005 0.000 0.267 176 T C 1.933 176.633 174.700 -0.001 0.000 1.039 176 T CA 1.997 64.098 62.100 0.001 0.000 1.153 176 T CB -0.244 68.623 68.868 -0.001 0.000 0.863 176 T HN 0.602 nan 8.240 nan 0.000 0.428 177 K N 0.128 120.534 120.400 0.009 0.000 2.097 177 K HA 0.024 4.347 4.320 0.005 0.000 0.205 177 K C 1.959 178.549 176.600 -0.016 0.000 1.050 177 K CA 0.928 57.214 56.287 -0.002 0.000 0.938 177 K CB -0.297 32.209 32.500 0.010 0.000 0.718 177 K HN 0.256 nan 8.250 nan 0.000 0.442 178 F N 2.513 122.393 119.950 -0.117 0.000 2.134 178 F HA -0.158 4.372 4.527 0.005 0.000 0.299 178 F C 1.774 177.481 175.800 -0.155 0.000 1.097 178 F CA 1.525 59.418 58.000 -0.179 0.000 1.264 178 F CB 0.071 38.924 39.000 -0.244 0.000 1.001 178 F HN -0.174 nan 8.300 nan 0.000 0.479 179 K N -0.130 120.212 120.400 -0.096 0.000 2.103 179 K HA -0.225 4.098 4.320 0.005 0.000 0.207 179 K C 2.042 178.564 176.600 -0.129 0.000 1.048 179 K CA 1.865 58.086 56.287 -0.110 0.000 0.930 179 K CB -0.293 32.197 32.500 -0.017 0.000 0.716 179 K HN 0.461 nan 8.250 nan 0.000 0.444 180 Q N 0.545 120.275 119.800 -0.117 0.000 2.050 180 Q HA -0.175 4.168 4.340 0.005 0.000 0.202 180 Q C 2.162 178.075 176.000 -0.144 0.000 0.980 180 Q CA 1.186 56.931 55.803 -0.095 0.000 0.840 180 Q CB -0.201 28.498 28.738 -0.065 0.000 0.898 180 Q HN 0.173 nan 8.270 nan 0.000 0.424 181 L N -0.304 120.773 121.223 -0.243 0.000 2.017 181 L HA -0.206 4.137 4.340 0.005 0.000 0.208 181 L C 2.133 178.817 176.870 -0.309 0.000 1.073 181 L CA 1.836 56.513 54.840 -0.272 0.000 0.745 181 L CB -0.817 41.020 42.059 -0.370 0.000 0.894 181 L HN 0.190 nan 8.230 nan 0.000 0.432 182 Y N 0.324 120.221 120.300 -0.672 0.000 2.181 182 Y HA -0.235 4.318 4.550 0.005 0.000 0.288 182 Y C 2.714 178.501 175.900 -0.188 0.000 1.146 182 Y CA 1.920 59.708 58.100 -0.520 0.000 1.164 182 Y CB -0.082 38.000 38.460 -0.630 0.000 0.982 182 Y HN 0.172 nan 8.280 nan 0.000 0.515 183 R N -1.185 119.307 120.500 -0.013 0.000 2.092 183 R HA -0.147 4.196 4.340 0.005 0.000 0.231 183 R C 2.664 178.924 176.300 -0.067 0.000 1.119 183 R CA 1.177 57.276 56.100 -0.003 0.000 0.970 183 R CB -0.557 29.762 30.300 0.032 0.000 0.864 183 R HN 0.225 nan 8.270 nan 0.000 0.440 184 S N 0.467 116.119 115.700 -0.080 0.000 2.370 184 S HA -0.131 4.341 4.470 0.005 0.000 0.226 184 S C 1.960 176.509 174.600 -0.085 0.000 1.033 184 S CA 1.146 59.304 58.200 -0.070 0.000 1.011 184 S CB 0.012 63.178 63.200 -0.058 0.000 0.852 184 S HN 0.194 nan 8.310 nan 0.000 0.457 185 R N 0.620 121.049 120.500 -0.118 0.000 2.075 185 R HA 0.072 4.415 4.340 0.005 0.000 0.232 185 R C 2.417 178.608 176.300 -0.182 0.000 1.126 185 R CA 1.261 57.284 56.100 -0.129 0.000 0.963 185 R CB -1.019 29.226 30.300 -0.093 0.000 0.858 185 R HN 0.516 nan 8.270 nan 0.000 0.435 186 M N 0.922 120.377 119.600 -0.242 0.000 2.108 186 M HA -0.178 4.305 4.480 0.005 0.000 0.261 186 M C 1.299 177.530 176.300 -0.115 0.000 1.066 186 M CA 1.538 56.720 55.300 -0.196 0.000 1.107 186 M CB -0.389 32.128 32.600 -0.139 0.000 1.356 186 M HN 0.059 nan 8.290 nan 0.000 0.406 187 N N -0.022 118.624 118.700 -0.090 0.000 2.494 187 N HA -0.057 4.686 4.740 0.005 0.000 0.182 187 N C 1.704 177.180 175.510 -0.056 0.000 1.076 187 N CA 1.354 54.366 53.050 -0.063 0.000 0.908 187 N CB -0.279 38.178 38.487 -0.049 0.000 0.967 187 N HN 0.396 nan 8.380 nan 0.000 0.449 188 S N -0.380 115.280 115.700 -0.066 0.000 2.496 188 S HA 0.063 4.536 4.470 0.005 0.000 0.224 188 S C 0.756 175.325 174.600 -0.051 0.000 0.996 188 S CA -0.226 57.943 58.200 -0.053 0.000 0.927 188 S CB -0.049 63.119 63.200 -0.053 0.000 0.774 188 S HN -0.038 nan 8.310 nan 0.000 0.524 189 L N 2.866 124.051 121.223 -0.063 0.000 2.490 189 L HA 0.349 4.692 4.340 0.005 0.000 0.274 189 L C 0.224 177.075 176.870 -0.031 0.000 1.201 189 L CA 0.551 55.360 54.840 -0.051 0.000 0.869 189 L CB 0.124 42.148 42.059 -0.059 0.000 1.123 189 L HN 0.378 nan 8.230 nan 0.000 0.484 190 E N 5.281 125.469 120.200 -0.019 0.000 2.179 190 E HA 0.715 5.068 4.350 0.005 0.000 0.275 190 E C -0.473 176.125 176.600 -0.003 0.000 0.945 190 E CA -0.444 55.949 56.400 -0.012 0.000 0.792 190 E CB 1.820 31.514 29.700 -0.010 0.000 1.125 190 E HN 0.572 nan 8.360 nan 0.000 0.397 191 M N -0.942 118.656 119.600 -0.003 0.000 2.562 191 M HA 0.389 4.872 4.480 0.005 0.000 0.281 191 M C -0.652 175.649 176.300 0.001 0.000 1.195 191 M CA -1.075 54.227 55.300 0.004 0.000 0.888 191 M CB 1.620 34.224 32.600 0.007 0.000 1.731 191 M HN 0.406 nan 8.290 nan 0.000 0.493 192 T N -1.735 112.822 114.554 0.005 0.000 2.828 192 T HA 0.410 4.763 4.350 0.005 0.000 0.290 192 T C -2.187 172.514 174.700 0.002 0.000 1.019 192 T CA -1.067 61.035 62.100 0.003 0.000 1.031 192 T CB 0.294 69.165 68.868 0.005 0.000 1.001 192 T HN 0.568 nan 8.240 nan 0.000 0.531 193 P HA -0.056 nan 4.420 nan 0.000 0.216 193 P C 1.642 178.943 177.300 0.001 0.000 1.150 193 P CA 1.445 64.544 63.100 -0.001 0.000 0.837 193 P CB -0.303 31.396 31.700 -0.002 0.000 0.786 194 A N -0.804 122.018 122.820 0.004 0.000 1.933 194 A HA -0.138 4.185 4.320 0.005 0.000 0.218 194 A C 2.332 179.922 177.584 0.010 0.000 1.175 194 A CA 1.685 53.725 52.037 0.007 0.000 0.628 194 A CB -1.572 17.433 19.000 0.008 0.000 0.814 194 A HN 0.055 nan 8.150 nan 0.000 0.444 195 V N -0.204 119.717 119.914 0.012 0.000 2.453 195 V HA -0.177 3.946 4.120 0.005 0.000 0.247 195 V C 2.594 178.697 176.094 0.015 0.000 1.048 195 V CA 1.950 64.261 62.300 0.018 0.000 1.049 195 V CB -0.726 31.110 31.823 0.022 0.000 0.672 195 V HN 0.654 nan 8.190 nan 0.000 0.457 196 R N 0.036 120.540 120.500 0.006 0.000 2.091 196 R HA -0.280 4.063 4.340 0.005 0.000 0.238 196 R C 2.369 178.667 176.300 -0.003 0.000 1.136 196 R CA 2.252 58.350 56.100 -0.002 0.000 0.959 196 R CB -0.209 30.085 30.300 -0.009 0.000 0.856 196 R HN 0.500 nan 8.270 nan 0.000 0.437 197 Q N 0.623 120.423 119.800 -0.000 0.000 2.084 197 Q HA -0.118 4.225 4.340 0.005 0.000 0.202 197 Q C 1.906 177.909 176.000 0.005 0.000 0.978 197 Q CA 1.745 57.547 55.803 -0.001 0.000 0.844 197 Q CB -0.045 28.694 28.738 0.001 0.000 0.898 197 Q HN 0.287 nan 8.270 nan 0.000 0.426 198 R N -0.864 119.644 120.500 0.012 0.000 2.115 198 R HA -0.030 4.313 4.340 0.005 0.000 0.230 198 R C 2.193 178.508 176.300 0.024 0.000 1.111 198 R CA 1.109 57.222 56.100 0.021 0.000 0.976 198 R CB -0.155 30.162 30.300 0.028 0.000 0.870 198 R HN 0.174 nan 8.270 nan 0.000 0.445 199 V N 1.463 121.390 119.914 0.022 0.000 2.343 199 V HA -0.249 3.874 4.120 0.005 0.000 0.247 199 V C 2.314 178.410 176.094 0.003 0.000 1.051 199 V CA 1.435 63.749 62.300 0.023 0.000 1.036 199 V CB -0.343 31.492 31.823 0.019 0.000 0.654 199 V HN 0.239 nan 8.190 nan 0.000 0.451 200 I N 0.211 120.775 120.570 -0.009 0.000 2.179 200 I HA -0.228 3.945 4.170 0.005 0.000 0.242 200 I C 2.511 178.629 176.117 0.002 0.000 1.088 200 I CA 1.733 63.023 61.300 -0.017 0.000 1.357 200 I CB -1.240 36.746 38.000 -0.022 0.000 1.051 200 I HN 0.457 nan 8.210 nan 0.000 0.409 201 E N 0.402 120.605 120.200 0.006 0.000 2.110 201 E HA -0.267 4.086 4.350 0.005 0.000 0.193 201 E C 2.026 178.634 176.600 0.013 0.000 0.988 201 E CA 1.219 57.626 56.400 0.012 0.000 0.804 201 E CB -0.068 29.639 29.700 0.012 0.000 0.745 201 E HN 0.367 nan 8.360 nan 0.000 0.458 202 E N 0.685 120.890 120.200 0.007 0.000 2.208 202 E HA -0.089 4.264 4.350 0.005 0.000 0.193 202 E C 1.785 178.335 176.600 -0.083 0.000 0.988 202 E CA 1.019 57.406 56.400 -0.022 0.000 0.828 202 E CB -0.094 29.609 29.700 0.005 0.000 0.763 202 E HN 0.249 nan 8.360 nan 0.000 0.478 203 A N 0.901 123.717 122.820 -0.007 0.000 1.902 203 A HA -0.213 4.110 4.320 0.005 0.000 0.217 203 A C 1.981 179.685 177.584 0.199 0.000 1.181 203 A CA 1.727 53.821 52.037 0.095 0.000 0.623 203 A CB -0.372 18.722 19.000 0.157 0.000 0.818 203 A HN 0.197 nan 8.150 nan 0.000 0.443 204 K N -0.897 119.580 120.400 0.130 0.000 2.057 204 K HA -0.093 4.230 4.320 0.005 0.000 0.207 204 K C 2.092 178.754 176.600 0.103 0.000 1.049 204 K CA 1.693 58.059 56.287 0.131 0.000 0.931 204 K CB -0.510 32.020 32.500 0.050 0.000 0.714 204 K HN 0.429 nan 8.250 nan 0.000 0.440 205 T N 1.341 115.913 114.554 0.030 0.000 2.720 205 T HA -0.199 4.154 4.350 0.005 0.000 0.268 205 T C 2.014 176.673 174.700 -0.067 0.000 1.037 205 T CA 1.514 63.608 62.100 -0.011 0.000 1.144 205 T CB -0.329 68.538 68.868 -0.002 0.000 0.864 205 T HN 0.367 nan 8.240 nan 0.000 0.444 206 A N 0.807 123.556 122.820 -0.120 0.000 1.883 206 A HA -0.073 4.250 4.320 0.005 0.000 0.217 206 A C 2.011 179.454 177.584 -0.236 0.000 1.186 206 A CA 1.565 53.464 52.037 -0.230 0.000 0.624 206 A CB -1.098 17.712 19.000 -0.317 0.000 0.822 206 A HN 0.482 nan 8.150 nan 0.000 0.444 207 F N -0.103 119.787 119.950 -0.101 0.000 2.134 207 F HA -0.126 4.405 4.527 0.006 0.000 0.299 207 F C 2.165 177.895 175.800 -0.117 0.000 1.097 207 F CA 1.485 59.446 58.000 -0.066 0.000 1.264 207 F CB -0.380 38.629 39.000 0.014 0.000 1.001 207 F HN 0.097 nan 8.300 nan 0.000 0.479 208 L N -0.569 120.693 121.223 0.064 0.000 2.079 208 L HA -0.251 4.092 4.340 0.005 0.000 0.210 208 L C 2.296 179.080 176.870 -0.143 0.000 1.081 208 L CA 1.089 55.916 54.840 -0.021 0.000 0.752 208 L CB -0.697 41.352 42.059 -0.016 0.000 0.896 208 L HN 0.198 nan 8.230 nan 0.000 0.433 209 L N -0.615 120.439 121.223 -0.281 0.000 2.093 209 L HA -0.186 4.157 4.340 0.005 0.000 0.208 209 L C 2.389 178.974 176.870 -0.475 0.000 1.085 209 L CA 0.975 55.542 54.840 -0.455 0.000 0.755 209 L CB -0.570 40.984 42.059 -0.842 0.000 0.904 209 L HN 0.361 nan 8.230 nan 0.000 0.435 210 N N 0.308 118.723 118.700 -0.474 0.000 2.106 210 N HA -0.135 4.608 4.740 0.005 0.000 0.188 210 N C 1.967 177.093 175.510 -0.641 0.000 1.029 210 N CA 1.438 54.171 53.050 -0.529 0.000 0.848 210 N CB -0.087 38.158 38.487 -0.404 0.000 1.007 210 N HN 0.316 nan 8.380 nan 0.000 0.423 211 I N 1.840 122.262 120.570 -0.247 0.000 2.208 211 I HA -0.289 3.884 4.170 0.005 0.000 0.245 211 I C 2.455 178.532 176.117 -0.067 0.000 1.097 211 I CA 1.233 62.513 61.300 -0.033 0.000 1.363 211 I CB -0.260 37.782 38.000 0.070 0.000 1.051 211 I HN 0.143 nan 8.210 nan 0.000 0.413 212 Q N 0.084 119.811 119.800 -0.120 0.000 2.084 212 Q HA -0.238 4.105 4.340 0.005 0.000 0.202 212 Q C 2.311 178.238 176.000 -0.121 0.000 0.978 212 Q CA 1.463 57.209 55.803 -0.094 0.000 0.844 212 Q CB -0.256 28.419 28.738 -0.104 0.000 0.898 212 Q HN 0.410 nan 8.270 nan 0.000 0.426 213 L N -0.017 121.073 121.223 -0.221 0.000 2.012 213 L HA -0.176 4.167 4.340 0.005 0.000 0.210 213 L C 1.853 178.617 176.870 -0.175 0.000 1.073 213 L CA 1.761 56.465 54.840 -0.227 0.000 0.748 213 L CB -0.471 41.420 42.059 -0.279 0.000 0.891 213 L HN 0.072 nan 8.230 nan 0.000 0.431 214 F N 0.423 120.328 119.950 -0.075 0.000 2.216 214 F HA -0.129 4.401 4.527 0.005 0.000 0.300 214 F C 2.481 178.239 175.800 -0.069 0.000 1.085 214 F CA 1.238 59.168 58.000 -0.116 0.000 1.326 214 F CB -1.078 37.968 39.000 0.078 0.000 1.027 214 F HN 0.248 nan 8.300 nan 0.000 0.497 215 E N -0.056 120.230 120.200 0.144 0.000 2.110 215 E HA -0.233 4.120 4.350 0.005 0.000 0.193 215 E C 2.165 178.782 176.600 0.028 0.000 0.988 215 E CA 1.229 57.683 56.400 0.089 0.000 0.804 215 E CB -0.252 29.482 29.700 0.057 0.000 0.745 215 E HN 0.508 nan 8.360 nan 0.000 0.458 216 E N 0.979 121.167 120.200 -0.020 0.000 2.047 216 E HA -0.179 4.174 4.350 0.005 0.000 0.191 216 E C 2.192 178.758 176.600 -0.057 0.000 0.987 216 E CA 0.631 57.002 56.400 -0.048 0.000 0.799 216 E CB 0.028 29.684 29.700 -0.073 0.000 0.752 216 E HN 0.208 nan 8.360 nan 0.000 0.449 217 L N 0.623 121.779 121.223 -0.111 0.000 2.042 217 L HA -0.224 4.119 4.340 0.005 0.000 0.210 217 L C 2.861 179.695 176.870 -0.061 0.000 1.076 217 L CA 1.458 56.191 54.840 -0.179 0.000 0.749 217 L CB -0.573 41.181 42.059 -0.509 0.000 0.893 217 L HN 0.245 nan 8.230 nan 0.000 0.432 218 Q N 0.585 120.397 119.800 0.019 0.000 2.084 218 Q HA -0.264 4.079 4.340 0.005 0.000 0.202 218 Q C 1.992 178.052 176.000 0.100 0.000 0.978 218 Q CA 1.839 57.732 55.803 0.149 0.000 0.844 218 Q CB -0.063 28.791 28.738 0.193 0.000 0.898 218 Q HN 0.313 nan 8.270 nan 0.000 0.426 219 E N -0.223 120.005 120.200 0.048 0.000 2.106 219 E HA -0.115 4.238 4.350 0.005 0.000 0.192 219 E C 1.760 178.373 176.600 0.020 0.000 0.984 219 E CA 1.171 57.582 56.400 0.018 0.000 0.806 219 E CB -0.340 29.342 29.700 -0.030 0.000 0.750 219 E HN 0.518 nan 8.360 nan 0.000 0.458 220 L N -0.247 120.988 121.223 0.021 0.000 2.131 220 L HA -0.135 4.208 4.340 0.005 0.000 0.210 220 L C 2.256 179.228 176.870 0.171 0.000 1.092 220 L CA 0.872 55.747 54.840 0.059 0.000 0.759 220 L CB -0.269 41.811 42.059 0.035 0.000 0.903 220 L HN 0.193 nan 8.230 nan 0.000 0.435 221 L N -1.203 120.109 121.223 0.147 0.000 2.446 221 L HA -0.014 4.329 4.340 0.005 0.000 0.219 221 L C 2.070 179.033 176.870 0.154 0.000 1.116 221 L CA 1.101 56.031 54.840 0.150 0.000 0.844 221 L CB -0.189 41.964 42.059 0.156 0.000 0.970 221 L HN 0.384 nan 8.230 nan 0.000 0.457 222 T N -6.249 108.417 114.554 0.186 0.000 2.986 222 T HA 0.183 4.536 4.350 0.005 0.000 0.264 222 T C 0.541 175.383 174.700 0.236 0.000 0.964 222 T CA -0.382 61.812 62.100 0.157 0.000 0.895 222 T CB 0.051 68.989 68.868 0.115 0.000 1.163 222 T HN 0.216 nan 8.240 nan 0.000 0.517 223 H N 0.000 119.088 119.070 0.030 0.000 2.539 223 H HA 0.000 4.559 4.556 0.005 0.000 0.296 223 H CA 0.000 56.062 56.048 0.023 0.000 1.023 223 H CB 0.000 29.774 29.762 0.020 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496