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 1p7g_1_D DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIXQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNXAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLXHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.596 174.600 -0.007 0.000 1.055 12 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 12 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 13 V N 3.023 122.934 119.914 -0.005 0.000 2.531 13 V HA 0.747 4.867 4.120 0.000 0.000 0.301 13 V C -0.325 175.774 176.094 0.008 0.000 1.034 13 V CA 0.029 62.329 62.300 0.001 0.000 0.865 13 V CB 1.515 33.335 31.823 -0.004 0.000 0.995 13 V HN 0.533 nan 8.190 nan 0.000 0.424 14 T N 0.170 114.732 114.554 0.014 0.000 2.900 14 T HA 0.792 5.142 4.350 0.000 0.000 0.295 14 T C -0.484 174.231 174.700 0.024 0.000 1.044 14 T CA -0.579 61.530 62.100 0.014 0.000 0.995 14 T CB 2.029 70.901 68.868 0.006 0.000 1.072 14 T HN 0.832 nan 8.240 nan 0.000 0.473 15 T N 0.215 114.784 114.554 0.025 0.000 2.949 15 T HA 0.517 4.867 4.350 0.000 0.000 0.300 15 T C -0.605 174.102 174.700 0.011 0.000 0.988 15 T CA -1.112 61.011 62.100 0.038 0.000 0.993 15 T CB 1.063 69.971 68.868 0.066 0.000 0.984 15 T HN 0.577 nan 8.240 nan 0.000 0.442 16 K N 3.428 123.816 120.400 -0.019 0.000 2.401 16 K HA 0.313 4.633 4.320 0.000 0.000 0.278 16 K C 0.340 176.838 176.600 -0.171 0.000 1.018 16 K CA -0.440 55.783 56.287 -0.106 0.000 0.981 16 K CB 0.541 32.946 32.500 -0.158 0.000 0.933 16 K HN 0.535 nan 8.250 nan 0.000 0.477 17 R N 2.007 122.398 120.500 -0.181 0.000 2.643 17 R HA 0.374 4.714 4.340 0.000 0.000 0.272 17 R C -0.172 175.936 176.300 -0.320 0.000 0.995 17 R CA -0.747 55.274 56.100 -0.131 0.000 1.032 17 R CB 0.308 30.594 30.300 -0.023 0.000 1.126 17 R HN 0.410 nan 8.270 nan 0.000 0.505 18 Y N -0.733 119.557 120.300 -0.016 0.000 2.496 18 Y HA 0.468 5.018 4.550 0.000 0.000 0.331 18 Y C 0.962 176.796 175.900 -0.111 0.000 1.140 18 Y CA -0.521 57.557 58.100 -0.037 0.000 1.166 18 Y CB 1.728 40.113 38.460 -0.125 0.000 1.249 18 Y HN 0.585 nan 8.280 nan 0.000 0.479 19 T N -0.635 113.952 114.554 0.056 0.000 2.903 19 T HA 0.484 4.834 4.350 0.000 0.000 0.299 19 T C -1.248 173.456 174.700 0.006 0.000 1.093 19 T CA -0.981 61.114 62.100 -0.008 0.000 1.002 19 T CB 1.331 70.208 68.868 0.014 0.000 1.127 19 T HN 0.515 nan 8.240 nan 0.000 0.488 20 L N 4.519 125.692 121.223 -0.084 0.000 2.500 20 L HA 0.372 4.712 4.340 0.000 0.000 0.272 20 L C -1.949 174.940 176.870 0.031 0.000 1.149 20 L CA -1.184 53.569 54.840 -0.145 0.000 0.897 20 L CB -0.092 41.808 42.059 -0.264 0.000 1.178 20 L HN 0.541 nan 8.230 nan 0.000 0.473 21 P HA 0.288 nan 4.420 nan 0.000 0.275 21 P C -2.769 174.673 177.300 0.237 0.000 1.228 21 P CA -1.497 61.733 63.100 0.217 0.000 0.786 21 P CB 0.251 32.139 31.700 0.313 0.000 0.927 22 P HA 0.235 nan 4.420 nan 0.000 0.279 22 P C 0.086 177.291 177.300 -0.158 0.000 1.239 22 P CA -0.186 62.909 63.100 -0.009 0.000 0.789 22 P CB 0.464 32.141 31.700 -0.038 0.000 0.933 23 L N 5.340 126.292 121.223 -0.451 0.000 2.483 23 L HA 0.069 4.409 4.340 0.000 0.000 0.275 23 L C -1.159 175.385 176.870 -0.542 0.000 1.220 23 L CA -1.051 53.398 54.840 -0.651 0.000 0.833 23 L CB 0.054 41.610 42.059 -0.838 0.000 1.102 23 L HN 0.370 nan 8.230 nan 0.000 0.490 24 P HA 0.047 nan 4.420 nan 0.000 0.249 24 P C -1.370 175.672 177.300 -0.429 0.000 1.229 24 P CA 0.541 63.335 63.100 -0.509 0.000 0.788 24 P CB 0.174 31.626 31.700 -0.414 0.000 1.072 25 Y N -3.727 116.500 120.300 -0.121 0.000 2.871 25 Y HA 0.721 5.271 4.550 0.000 0.000 0.331 25 Y C -0.565 175.213 175.900 -0.203 0.000 1.378 25 Y CA -2.988 55.040 58.100 -0.120 0.000 1.079 25 Y CB -0.168 38.256 38.460 -0.060 0.000 1.441 25 Y HN -0.236 nan 8.280 nan 0.000 0.446 26 A N -0.062 122.836 122.820 0.130 0.000 2.313 26 A HA 0.427 4.747 4.320 0.000 0.000 0.261 26 A C -0.095 177.521 177.584 0.053 0.000 1.090 26 A CA -0.288 51.712 52.037 -0.062 0.000 0.807 26 A CB -0.307 18.673 19.000 -0.034 0.000 1.055 26 A HN 0.756 nan 8.150 nan 0.000 0.492 27 Y N 0.480 120.818 120.300 0.062 0.000 2.293 27 Y HA -0.165 4.385 4.550 0.000 0.000 0.291 27 Y C 2.110 178.041 175.900 0.052 0.000 1.137 27 Y CA 2.014 60.151 58.100 0.061 0.000 1.202 27 Y CB -0.696 37.791 38.460 0.044 0.000 0.990 27 Y HN 0.878 nan 8.280 nan 0.000 0.537 28 N N -0.122 118.689 118.700 0.185 0.000 2.449 28 N HA 0.112 4.852 4.740 0.000 0.000 0.191 28 N C 1.480 177.015 175.510 0.041 0.000 1.161 28 N CA 0.645 53.758 53.050 0.105 0.000 0.863 28 N CB -0.260 38.276 38.487 0.081 0.000 0.980 28 N HN 0.144 nan 8.380 nan 0.000 0.458 29 A N 0.449 123.262 122.820 -0.011 0.000 1.972 29 A HA -0.007 4.313 4.320 0.000 0.000 0.219 29 A C 1.624 179.141 177.584 -0.111 0.000 1.169 29 A CA 0.858 52.827 52.037 -0.114 0.000 0.635 29 A CB -0.247 18.573 19.000 -0.300 0.000 0.810 29 A HN 0.311 nan 8.150 nan 0.000 0.446 30 L N 0.317 121.504 121.223 -0.061 0.000 2.607 30 L HA 0.167 4.507 4.340 0.000 0.000 0.228 30 L C 0.297 177.279 176.870 0.188 0.000 1.123 30 L CA 0.285 55.169 54.840 0.074 0.000 0.890 30 L CB -1.302 40.815 42.059 0.098 0.000 1.103 30 L HN 0.428 nan 8.230 nan 0.000 0.468 31 E N 2.376 122.627 120.200 0.084 0.000 2.398 31 E HA 0.039 4.389 4.350 0.000 0.000 0.263 31 E C -1.441 175.066 176.600 -0.154 0.000 1.046 31 E CA -1.129 55.273 56.400 0.004 0.000 0.908 31 E CB 0.700 30.402 29.700 0.004 0.000 0.963 31 E HN 0.071 nan 8.360 nan 0.000 0.431 32 P HA 0.039 nan 4.420 nan 0.000 0.249 32 P C -0.109 177.044 177.300 -0.245 0.000 1.583 32 P CA 0.279 63.214 63.100 -0.277 0.000 0.988 32 P CB -0.032 31.501 31.700 -0.278 0.000 1.530 33 Y N 0.463 120.879 120.300 0.193 0.000 2.347 33 Y HA 0.246 4.796 4.550 0.000 0.000 0.294 33 Y C 1.545 177.718 175.900 0.455 0.000 1.117 33 Y CA 0.514 58.803 58.100 0.316 0.000 1.184 33 Y CB 0.204 38.797 38.460 0.223 0.000 1.047 33 Y HN -0.123 nan 8.280 nan 0.000 0.546 34 I N 0.426 121.271 120.570 0.459 0.000 2.560 34 I HA 0.152 4.322 4.170 0.000 0.000 0.283 34 I C -0.286 176.008 176.117 0.295 0.000 1.115 34 I CA -0.901 60.679 61.300 0.467 0.000 1.066 34 I CB 1.420 39.741 38.000 0.535 0.000 1.221 34 I HN -0.077 nan 8.210 nan 0.000 0.450 35 S N 4.023 119.861 115.700 0.231 0.000 2.560 35 S HA 0.149 4.619 4.470 0.000 0.000 0.276 35 S C 1.345 176.040 174.600 0.159 0.000 1.350 35 S CA 0.263 58.551 58.200 0.146 0.000 1.024 35 S CB 1.365 64.624 63.200 0.099 0.000 0.864 35 S HN 0.738 nan 8.310 nan 0.000 0.536 36 A N 0.817 123.710 122.820 0.122 0.000 2.014 36 A HA -0.010 4.310 4.320 0.000 0.000 0.218 36 A C 2.146 179.756 177.584 0.043 0.000 1.163 36 A CA 1.317 53.434 52.037 0.133 0.000 0.652 36 A CB -0.944 18.145 19.000 0.148 0.000 0.808 36 A HN 1.028 nan 8.150 nan 0.000 0.449 37 E N -0.054 120.172 120.200 0.043 0.000 2.047 37 E HA -0.093 4.257 4.350 0.000 0.000 0.191 37 E C 0.758 177.376 176.600 0.029 0.000 0.987 37 E CA 0.360 56.764 56.400 0.008 0.000 0.799 37 E CB -0.203 29.515 29.700 0.028 0.000 0.752 37 E HN 0.616 nan 8.360 nan 0.000 0.449 41 L N 1.128 122.314 121.223 -0.061 0.000 1.976 41 L HA -0.169 4.171 4.340 0.000 0.000 0.209 41 L C 2.362 179.322 176.870 0.150 0.000 1.071 41 L CA 2.217 57.056 54.840 -0.001 0.000 0.746 41 L CB -0.742 41.337 42.059 0.033 0.000 0.890 41 L HN 0.443 nan 8.230 nan 0.000 0.432 42 H N -1.583 117.640 119.070 0.255 0.000 2.321 42 H HA -0.281 4.275 4.556 0.000 0.000 0.295 42 H C 2.457 178.065 175.328 0.467 0.000 1.102 42 H CA 1.979 58.292 56.048 0.441 0.000 1.266 42 H CB 0.151 30.303 29.762 0.650 0.000 1.363 42 H HN 0.355 nan 8.280 nan 0.000 0.492 43 H N 0.156 119.462 119.070 0.394 0.000 2.306 43 H HA -0.054 4.502 4.556 0.000 0.000 0.307 43 H C 2.179 177.590 175.328 0.139 0.000 1.061 43 H CA 1.420 57.623 56.048 0.259 0.000 1.359 43 H CB 0.234 29.923 29.762 -0.122 0.000 1.407 43 H HN 0.509 nan 8.280 nan 0.000 0.517 44 Q N 0.144 119.978 119.800 0.056 0.000 2.084 44 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 44 Q C 2.239 178.159 176.000 -0.134 0.000 0.978 44 Q CA 1.096 56.871 55.803 -0.047 0.000 0.844 44 Q CB 0.316 29.056 28.738 0.004 0.000 0.898 44 Q HN 0.325 nan 8.270 nan 0.000 0.426 45 K N -0.267 120.035 120.400 -0.164 0.000 2.107 45 K HA 0.022 4.342 4.320 0.000 0.000 0.211 45 K C 2.006 178.390 176.600 -0.360 0.000 1.024 45 K CA 0.782 56.891 56.287 -0.296 0.000 0.953 45 K CB -0.766 31.471 32.500 -0.438 0.000 0.831 45 K HN 0.262 nan 8.250 nan 0.000 0.454 46 H N 0.660 119.582 119.070 -0.248 0.000 2.265 46 H HA -0.159 4.397 4.556 0.000 0.000 0.295 46 H C 2.289 177.290 175.328 -0.546 0.000 1.084 46 H CA 1.918 57.698 56.048 -0.447 0.000 1.261 46 H CB -0.651 28.804 29.762 -0.512 0.000 1.360 46 H HN 0.480 nan 8.280 nan 0.000 0.487 47 H N 0.277 119.232 119.070 -0.192 0.000 2.353 47 H HA -0.171 4.385 4.556 0.000 0.000 0.300 47 H C 2.500 177.725 175.328 -0.171 0.000 1.090 47 H CA 1.260 57.231 56.048 -0.129 0.000 1.327 47 H CB 0.376 30.198 29.762 0.100 0.000 1.383 47 H HN 0.193 nan 8.280 nan 0.000 0.508 48 Q N 0.572 120.274 119.800 -0.163 0.000 2.124 48 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 48 Q C 2.450 178.319 176.000 -0.219 0.000 0.977 48 Q CA 1.715 57.384 55.803 -0.222 0.000 0.850 48 Q CB -0.698 27.912 28.738 -0.214 0.000 0.901 48 Q HN 0.551 nan 8.270 nan 0.000 0.429 49 G N -0.967 107.644 108.800 -0.315 0.000 2.418 49 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 49 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 49 G C 0.818 175.549 174.900 -0.282 0.000 1.158 49 G CA 1.003 45.901 45.100 -0.336 0.000 0.771 49 G HN 0.428 nan 8.290 nan 0.000 0.545 50 Y N 0.523 120.839 120.300 0.026 0.000 2.242 50 Y HA -0.001 4.549 4.550 0.000 0.000 0.291 50 Y C 2.962 178.810 175.900 -0.087 0.000 1.137 50 Y CA 0.084 58.222 58.100 0.063 0.000 1.181 50 Y CB -0.948 37.535 38.460 0.038 0.000 0.989 50 Y HN 0.040 nan 8.280 nan 0.000 0.527 51 V N 0.647 120.546 119.914 -0.026 0.000 2.343 51 V HA -0.297 3.823 4.120 0.000 0.000 0.247 51 V C 2.041 178.043 176.094 -0.154 0.000 1.051 51 V CA 2.020 64.189 62.300 -0.218 0.000 1.036 51 V CB -0.560 31.085 31.823 -0.295 0.000 0.654 51 V HN 0.443 nan 8.190 nan 0.000 0.451 52 N N 0.932 119.533 118.700 -0.165 0.000 2.084 52 N HA -0.121 4.619 4.740 0.000 0.000 0.190 52 N C 1.945 177.322 175.510 -0.221 0.000 1.030 52 N CA 1.754 54.708 53.050 -0.161 0.000 0.849 52 N CB -0.872 37.519 38.487 -0.159 0.000 1.012 52 N HN 0.507 nan 8.380 nan 0.000 0.423 53 G N 0.718 109.233 108.800 -0.476 0.000 2.440 53 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 53 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 53 G C 1.679 176.442 174.900 -0.228 0.000 1.154 53 G CA 1.329 45.903 45.100 -0.877 0.000 0.767 53 G HN 0.465 nan 8.290 nan 0.000 0.552 54 A N 1.304 124.080 122.820 -0.074 0.000 1.877 54 A HA -0.115 4.205 4.320 0.000 0.000 0.216 54 A C 2.305 179.923 177.584 0.056 0.000 1.186 54 A CA 1.917 53.973 52.037 0.032 0.000 0.620 54 A CB -0.492 18.424 19.000 -0.140 0.000 0.822 54 A HN 0.353 nan 8.150 nan 0.000 0.443 55 N N 0.389 119.115 118.700 0.043 0.000 2.166 55 N HA -0.101 4.639 4.740 0.000 0.000 0.186 55 N C 1.877 177.420 175.510 0.055 0.000 1.019 55 N CA 1.499 54.598 53.050 0.082 0.000 0.856 55 N CB -0.561 37.958 38.487 0.052 0.000 0.993 55 N HN 0.481 nan 8.380 nan 0.000 0.426 56 A N 1.011 123.842 122.820 0.019 0.000 1.902 56 A HA 0.034 4.354 4.320 0.000 0.000 0.217 56 A C 2.376 179.997 177.584 0.061 0.000 1.181 56 A CA 1.831 53.884 52.037 0.027 0.000 0.623 56 A CB -0.716 18.285 19.000 0.002 0.000 0.818 56 A HN 0.313 nan 8.150 nan 0.000 0.443 57 A N -0.172 122.700 122.820 0.087 0.000 1.902 57 A HA -0.018 4.302 4.320 0.000 0.000 0.217 57 A C 2.147 179.790 177.584 0.097 0.000 1.181 57 A CA 1.450 53.550 52.037 0.105 0.000 0.623 57 A CB -0.598 18.488 19.000 0.142 0.000 0.818 57 A HN 0.473 nan 8.150 nan 0.000 0.443 58 L N -1.014 120.274 121.223 0.107 0.000 2.083 58 L HA -0.184 4.156 4.340 0.000 0.000 0.209 58 L C 2.608 179.536 176.870 0.096 0.000 1.083 58 L CA 1.611 56.520 54.840 0.115 0.000 0.752 58 L CB -0.512 41.633 42.059 0.143 0.000 0.899 58 L HN 0.385 nan 8.230 nan 0.000 0.433 59 E N 0.809 121.057 120.200 0.080 0.000 2.085 59 E HA -0.220 4.130 4.350 0.000 0.000 0.194 59 E C 2.130 178.776 176.600 0.077 0.000 0.994 59 E CA 1.477 57.918 56.400 0.067 0.000 0.801 59 E CB 0.046 29.776 29.700 0.050 0.000 0.743 59 E HN 0.259 nan 8.360 nan 0.000 0.453 60 K N -0.333 120.115 120.400 0.079 0.000 2.057 60 K HA -0.098 4.222 4.320 0.000 0.000 0.207 60 K C 2.259 178.935 176.600 0.126 0.000 1.049 60 K CA 1.193 57.532 56.287 0.086 0.000 0.931 60 K CB -0.193 32.346 32.500 0.065 0.000 0.714 60 K HN 0.188 nan 8.250 nan 0.000 0.440 61 L N 0.870 122.168 121.223 0.125 0.000 2.056 61 L HA -0.183 4.157 4.340 0.000 0.000 0.207 61 L C 2.610 179.605 176.870 0.208 0.000 1.078 61 L CA 1.242 56.189 54.840 0.180 0.000 0.749 61 L CB -0.312 41.832 42.059 0.141 0.000 0.901 61 L HN 0.275 nan 8.230 nan 0.000 0.433 62 E N 0.155 120.436 120.200 0.134 0.000 2.058 62 E HA -0.239 4.111 4.350 0.000 0.000 0.194 62 E C 2.129 178.781 176.600 0.088 0.000 0.997 62 E CA 1.101 57.560 56.400 0.097 0.000 0.801 62 E CB 0.222 29.964 29.700 0.069 0.000 0.746 62 E HN 0.252 nan 8.360 nan 0.000 0.450 63 K N 0.268 120.729 120.400 0.102 0.000 2.063 63 K HA -0.181 4.139 4.320 0.000 0.000 0.208 63 K C 2.061 178.726 176.600 0.108 0.000 1.048 63 K CA 1.151 57.491 56.287 0.088 0.000 0.928 63 K CB -0.747 31.808 32.500 0.092 0.000 0.713 63 K HN 0.232 nan 8.250 nan 0.000 0.442 64 F N 2.512 122.476 119.950 0.022 0.000 2.075 64 F HA -0.178 4.349 4.527 0.000 0.000 0.297 64 F C 2.247 178.058 175.800 0.020 0.000 1.113 64 F CA 1.490 59.503 58.000 0.021 0.000 1.218 64 F CB -0.262 38.753 39.000 0.025 0.000 0.984 64 F HN -0.110 nan 8.300 nan 0.000 0.472 65 R N 0.319 120.722 120.500 -0.163 0.000 2.127 65 R HA -0.143 4.197 4.340 0.000 0.000 0.238 65 R C 2.099 178.273 176.300 -0.210 0.000 1.134 65 R CA 1.686 57.627 56.100 -0.265 0.000 0.975 65 R CB -0.362 29.922 30.300 -0.027 0.000 0.865 65 R HN 0.336 nan 8.270 nan 0.000 0.447 66 K N -0.850 119.480 120.400 -0.116 0.000 2.365 66 K HA 0.040 4.361 4.320 0.000 0.000 0.197 66 K C 1.024 177.564 176.600 -0.102 0.000 1.042 66 K CA 0.676 56.914 56.287 -0.081 0.000 0.987 66 K CB 0.486 32.967 32.500 -0.031 0.000 0.779 66 K HN 0.395 nan 8.250 nan 0.000 0.484 67 G N 1.640 110.353 108.800 -0.146 0.000 2.157 67 G HA2 -0.279 3.681 3.960 0.000 0.000 0.248 67 G HA3 -0.279 3.681 3.960 0.000 0.000 0.248 67 G C 0.397 175.272 174.900 -0.042 0.000 0.979 67 G CA 0.372 45.399 45.100 -0.121 0.000 0.650 67 G HN 0.437 nan 8.290 nan 0.000 0.529 68 E N 0.005 120.195 120.200 -0.017 0.000 2.481 68 E HA 0.463 4.813 4.350 0.000 0.000 0.195 68 E C 1.061 177.683 176.600 0.035 0.000 1.047 68 E CA 0.747 57.153 56.400 0.010 0.000 0.867 68 E CB 0.249 29.958 29.700 0.014 0.000 0.858 68 E HN 1.155 nan 8.360 nan 0.000 0.513 69 A N 0.123 122.980 122.820 0.061 0.000 2.566 69 A HA 0.304 4.624 4.320 0.000 0.000 0.290 69 A C -0.902 176.793 177.584 0.183 0.000 1.071 69 A CA -0.860 51.236 52.037 0.099 0.000 0.658 69 A CB 1.280 20.337 19.000 0.094 0.000 1.285 69 A HN -0.127 nan 8.150 nan 0.000 0.427 70 Q N -0.348 119.553 119.800 0.168 0.000 2.226 70 Q HA 0.745 5.085 4.340 0.000 0.000 0.171 70 Q C -0.623 175.475 176.000 0.163 0.000 1.077 70 Q CA -0.207 55.723 55.803 0.211 0.000 1.135 70 Q CB 1.150 29.954 28.738 0.109 0.000 1.413 70 Q HN 0.933 nan 8.270 nan 0.000 0.589 71 I N -0.163 120.412 120.570 0.008 0.000 2.721 71 I HA 0.025 4.195 4.170 0.000 0.000 0.292 71 I C -1.803 174.222 176.117 -0.152 0.000 1.674 71 I CA -0.291 60.928 61.300 -0.134 0.000 0.993 71 I CB 2.154 39.909 38.000 -0.408 0.000 1.448 71 I HN 0.427 nan 8.210 nan 0.000 0.500 72 D N 6.909 127.245 120.400 -0.107 0.000 2.499 72 D HA 0.158 4.798 4.640 0.000 0.000 0.225 72 D C 0.870 177.106 176.300 -0.107 0.000 1.124 72 D CA -0.242 53.709 54.000 -0.082 0.000 0.938 72 D CB 0.930 41.705 40.800 -0.042 0.000 1.014 72 D HN 0.517 nan 8.370 nan 0.000 0.517 73 I N 3.884 124.361 120.570 -0.154 0.000 2.248 73 I HA -0.214 3.956 4.170 0.000 0.000 0.248 73 I C 2.231 178.302 176.117 -0.077 0.000 1.107 73 I CA 1.319 62.527 61.300 -0.153 0.000 1.373 73 I CB -0.088 37.804 38.000 -0.180 0.000 1.055 73 I HN 0.348 nan 8.210 nan 0.000 0.418 74 R N 0.033 120.501 120.500 -0.054 0.000 2.070 74 R HA -0.156 4.184 4.340 0.000 0.000 0.233 74 R C 2.275 178.563 176.300 -0.019 0.000 1.137 74 R CA 1.572 57.655 56.100 -0.029 0.000 0.945 74 R CB -0.550 29.736 30.300 -0.024 0.000 0.845 74 R HN 0.464 nan 8.270 nan 0.000 0.430 75 A N 0.297 123.104 122.820 -0.022 0.000 1.873 75 A HA -0.160 4.160 4.320 0.000 0.000 0.218 75 A C 2.299 179.887 177.584 0.007 0.000 1.193 75 A CA 1.990 54.021 52.037 -0.009 0.000 0.629 75 A CB -0.748 18.246 19.000 -0.011 0.000 0.826 75 A HN 0.224 nan 8.150 nan 0.000 0.447 76 V N 0.044 119.957 119.914 -0.002 0.000 2.427 76 V HA -0.205 3.915 4.120 0.000 0.000 0.248 76 V C 2.497 178.614 176.094 0.037 0.000 1.051 76 V CA 1.714 64.027 62.300 0.021 0.000 1.048 76 V CB -0.760 31.061 31.823 -0.003 0.000 0.666 76 V HN 0.539 nan 8.190 nan 0.000 0.456 77 L N -0.651 120.581 121.223 0.015 0.000 2.156 77 L HA -0.104 4.236 4.340 0.000 0.000 0.208 77 L C 2.779 179.677 176.870 0.047 0.000 1.095 77 L CA 1.367 56.225 54.840 0.029 0.000 0.770 77 L CB -0.512 41.553 42.059 0.011 0.000 0.914 77 L HN 0.251 nan 8.230 nan 0.000 0.439 78 R N -0.059 120.464 120.500 0.038 0.000 2.075 78 R HA -0.134 4.206 4.340 0.000 0.000 0.232 78 R C 1.916 178.265 176.300 0.081 0.000 1.126 78 R CA 1.397 57.525 56.100 0.048 0.000 0.963 78 R CB -0.191 30.119 30.300 0.018 0.000 0.858 78 R HN 0.315 nan 8.270 nan 0.000 0.435 79 D N 0.794 121.244 120.400 0.083 0.000 2.084 79 D HA -0.173 4.467 4.640 0.000 0.000 0.194 79 D C 1.833 178.258 176.300 0.207 0.000 0.990 79 D CA 0.923 55.006 54.000 0.138 0.000 0.826 79 D CB -0.365 40.534 40.800 0.165 0.000 0.971 79 D HN 0.022 nan 8.370 nan 0.000 0.453 80 L N 0.815 122.137 121.223 0.165 0.000 2.013 80 L HA -0.183 4.157 4.340 0.000 0.000 0.212 80 L C 2.310 179.247 176.870 0.112 0.000 1.073 80 L CA 1.841 56.769 54.840 0.146 0.000 0.753 80 L CB -1.094 41.025 42.059 0.099 0.000 0.890 80 L HN -0.052 nan 8.230 nan 0.000 0.432 81 S N -1.417 114.343 115.700 0.101 0.000 2.370 81 S HA -0.267 4.203 4.470 0.000 0.000 0.226 81 S C 2.021 176.681 174.600 0.099 0.000 1.033 81 S CA 1.595 59.844 58.200 0.082 0.000 1.011 81 S CB -0.712 62.541 63.200 0.088 0.000 0.852 81 S HN 0.547 nan 8.310 nan 0.000 0.457 82 F N 1.575 121.522 119.950 -0.005 0.000 2.051 82 F HA -0.062 4.465 4.527 0.000 0.000 0.296 82 F C 2.137 177.921 175.800 -0.027 0.000 1.122 82 F CA 2.380 60.370 58.000 -0.018 0.000 1.201 82 F CB -0.949 37.981 39.000 -0.116 0.000 0.978 82 F HN 0.361 nan 8.300 nan 0.000 0.472 83 H N -0.783 118.339 119.070 0.086 0.000 2.353 83 H HA -0.145 4.412 4.556 0.000 0.000 0.300 83 H C 2.012 177.248 175.328 -0.153 0.000 1.090 83 H CA 1.431 57.467 56.048 -0.019 0.000 1.327 83 H CB -0.363 29.514 29.762 0.191 0.000 1.383 83 H HN 0.307 nan 8.280 nan 0.000 0.508 84 L N 1.229 122.435 121.223 -0.028 0.000 1.989 84 L HA -0.219 4.121 4.340 0.000 0.000 0.211 84 L C 1.423 178.175 176.870 -0.195 0.000 1.071 84 L CA 1.900 56.640 54.840 -0.167 0.000 0.749 84 L CB -0.753 41.211 42.059 -0.159 0.000 0.890 84 L HN 0.196 nan 8.230 nan 0.000 0.431 85 N N -0.674 117.894 118.700 -0.219 0.000 2.166 85 N HA -0.123 4.617 4.740 0.000 0.000 0.186 85 N C 1.777 176.999 175.510 -0.480 0.000 1.019 85 N CA 1.177 54.056 53.050 -0.284 0.000 0.856 85 N CB -0.505 37.901 38.487 -0.135 0.000 0.993 85 N HN 0.544 nan 8.380 nan 0.000 0.426 86 G N -0.110 108.246 108.800 -0.742 0.000 2.440 86 G HA2 -0.334 3.626 3.960 0.000 0.000 0.218 86 G HA3 -0.334 3.626 3.960 0.000 0.000 0.218 86 G C 1.377 175.982 174.900 -0.491 0.000 1.154 86 G CA 1.179 45.456 45.100 -1.371 0.000 0.767 86 G HN 0.382 nan 8.290 nan 0.000 0.552 87 H N 0.904 119.813 119.070 -0.268 0.000 2.299 87 H HA 0.082 4.638 4.556 0.000 0.000 0.302 87 H C 2.538 177.848 175.328 -0.030 0.000 1.078 87 H CA 1.485 57.548 56.048 0.026 0.000 1.323 87 H CB -0.351 29.436 29.762 0.042 0.000 1.381 87 H HN 0.326 nan 8.280 nan 0.000 0.498 88 I N -0.019 120.382 120.570 -0.282 0.000 2.127 88 I HA -0.289 3.881 4.170 0.000 0.000 0.241 88 I C 2.434 178.329 176.117 -0.369 0.000 1.075 88 I CA 1.330 62.430 61.300 -0.333 0.000 1.334 88 I CB -0.395 37.437 38.000 -0.281 0.000 1.040 88 I HN 0.227 nan 8.210 nan 0.000 0.405 89 L N -0.304 120.606 121.223 -0.521 0.000 2.079 89 L HA -0.251 4.089 4.340 0.000 0.000 0.210 89 L C 2.562 179.035 176.870 -0.661 0.000 1.081 89 L CA 1.550 55.908 54.840 -0.804 0.000 0.752 89 L CB -0.885 40.258 42.059 -1.526 0.000 0.896 89 L HN 0.307 nan 8.230 nan 0.000 0.433 90 H N -1.273 117.471 119.070 -0.542 0.000 2.428 90 H HA -0.061 4.495 4.556 0.000 0.000 0.296 90 H C 2.507 177.484 175.328 -0.586 0.000 1.062 90 H CA 1.341 56.994 56.048 -0.659 0.000 1.350 90 H CB 0.159 29.278 29.762 -1.072 0.000 1.403 90 H HN 0.168 nan 8.280 nan 0.000 0.533 91 S N -0.256 115.376 115.700 -0.112 0.000 2.423 91 S HA -0.074 4.396 4.470 0.000 0.000 0.231 91 S C 2.009 176.640 174.600 0.053 0.000 1.014 91 S CA 0.954 59.235 58.200 0.135 0.000 0.965 91 S CB 0.002 63.213 63.200 0.018 0.000 0.785 91 S HN 0.340 nan 8.310 nan 0.000 0.495 92 I N -0.153 120.378 120.570 -0.064 0.000 2.585 92 I HA -0.022 4.148 4.170 0.000 0.000 0.254 92 I C 1.992 178.136 176.117 0.046 0.000 1.129 92 I CA 0.537 61.827 61.300 -0.017 0.000 1.455 92 I CB -0.218 37.739 38.000 -0.071 0.000 1.111 92 I HN 0.195 nan 8.210 nan 0.000 0.433 93 F N 1.443 121.270 119.950 -0.206 0.000 2.095 93 F HA -0.231 4.296 4.527 0.000 0.000 0.298 93 F C 2.033 177.854 175.800 0.036 0.000 1.104 93 F CA 1.516 59.428 58.000 -0.146 0.000 1.232 93 F CB -0.549 38.211 39.000 -0.401 0.000 0.987 93 F HN 0.026 nan 8.300 nan 0.000 0.475 94 W N 1.516 122.907 121.300 0.152 0.000 2.352 94 W HA -0.151 4.509 4.660 0.000 0.000 0.322 94 W C -0.135 176.391 176.519 0.013 0.000 1.208 94 W CA 0.798 58.176 57.345 0.054 0.000 1.286 94 W CB -2.261 27.261 29.460 0.103 0.000 1.167 94 W HN 0.003 nan 8.180 nan 0.000 0.469 95 P HA -0.104 nan 4.420 nan 0.000 0.230 95 P C -0.295 177.047 177.300 0.071 0.000 1.158 95 P CA 1.122 64.297 63.100 0.124 0.000 0.769 95 P CB -0.292 31.462 31.700 0.092 0.000 0.807 99 P HA 0.308 nan 4.420 nan 0.000 0.264 99 P C -2.452 174.830 177.300 -0.030 0.000 1.193 99 P CA -0.220 62.823 63.100 -0.094 0.000 0.763 99 P CB -0.292 31.377 31.700 -0.052 0.000 0.810 100 P HA -0.104 nan 4.420 nan 0.000 0.265 100 P C 1.151 178.466 177.300 0.024 0.000 1.167 100 P CA 1.884 65.000 63.100 0.026 0.000 0.760 100 P CB 0.085 31.860 31.700 0.125 0.000 0.783 101 G N 2.505 111.315 108.800 0.017 0.000 3.211 101 G HA2 -0.295 3.665 3.960 0.000 0.000 0.206 101 G HA3 -0.295 3.665 3.960 0.000 0.000 0.206 101 G C 1.206 176.114 174.900 0.014 0.000 1.418 101 G CA 0.443 45.554 45.100 0.019 0.000 0.958 101 G HN 0.614 nan 8.290 nan 0.000 0.567 102 K N 1.743 122.150 120.400 0.012 0.000 2.243 102 K HA 0.355 4.675 4.320 0.000 0.000 0.201 102 K C 1.219 177.824 176.600 0.007 0.000 1.051 102 K CA 1.235 57.531 56.287 0.015 0.000 0.970 102 K CB -0.172 32.342 32.500 0.022 0.000 0.755 102 K HN 0.713 nan 8.250 nan 0.000 0.465 103 G N -0.279 108.511 108.800 -0.018 0.000 2.452 103 G HA2 0.566 4.526 3.960 0.000 0.000 0.324 103 G HA3 0.566 4.526 3.960 0.000 0.000 0.324 103 G C -0.430 174.438 174.900 -0.053 0.000 1.214 103 G CA -0.185 44.877 45.100 -0.062 0.000 0.947 103 G HN 0.445 nan 8.290 nan 0.000 0.478 104 G N -0.194 108.592 108.800 -0.023 0.000 2.447 104 G HA2 0.525 4.485 3.960 0.000 0.000 0.220 104 G HA3 0.525 4.485 3.960 0.000 0.000 0.220 104 G C 0.820 175.811 174.900 0.152 0.000 1.261 104 G CA 0.730 45.855 45.100 0.041 0.000 1.000 104 G HN 2.750 nan 8.290 nan 0.000 0.515 105 G N -0.637 108.219 108.800 0.094 0.000 2.588 105 G HA2 0.055 4.015 3.960 0.000 0.000 0.273 105 G HA3 0.055 4.015 3.960 0.000 0.000 0.273 105 G C 0.154 175.007 174.900 -0.078 0.000 1.211 105 G CA 1.564 46.673 45.100 0.016 0.000 0.958 105 G HN 1.596 nan 8.290 nan 0.000 0.543 106 K N 0.882 121.076 120.400 -0.343 0.000 2.548 106 K HA 0.512 4.832 4.320 0.000 0.000 0.282 106 K C -2.804 173.003 176.600 -1.321 0.000 1.006 106 K CA -1.265 54.462 56.287 -0.933 0.000 0.892 106 K CB 3.051 35.133 32.500 -0.696 0.000 1.499 106 K HN 0.452 nan 8.250 nan 0.000 0.433 107 P HA 0.198 nan 4.420 nan 0.000 0.275 107 P C -0.734 176.118 177.300 -0.746 0.000 1.228 107 P CA -0.200 61.968 63.100 -1.553 0.000 0.786 107 P CB 1.100 31.768 31.700 -1.720 0.000 0.927 108 G N -0.410 108.120 108.800 -0.449 0.000 2.667 108 G HA2 0.645 4.605 3.960 0.000 0.000 0.298 108 G HA3 0.645 4.605 3.960 0.000 0.000 0.298 108 G C -0.360 174.445 174.900 -0.159 0.000 1.377 108 G CA -0.224 44.719 45.100 -0.262 0.000 0.964 108 G HN 0.811 nan 8.290 nan 0.000 0.493 109 G N 0.902 109.629 108.800 -0.121 0.000 2.512 109 G HA2 -0.138 3.822 3.960 0.000 0.000 0.210 109 G HA3 -0.138 3.822 3.960 0.000 0.000 0.210 109 G C 0.915 175.777 174.900 -0.063 0.000 1.295 109 G CA 0.220 45.276 45.100 -0.073 0.000 0.934 109 G HN 0.761 nan 8.290 nan 0.000 0.554 110 K N -0.612 119.769 120.400 -0.033 0.000 2.160 110 K HA -0.095 4.225 4.320 0.000 0.000 0.206 110 K C 2.466 179.064 176.600 -0.002 0.000 1.047 110 K CA 1.770 58.049 56.287 -0.013 0.000 0.930 110 K CB -0.328 32.172 32.500 0.001 0.000 0.720 110 K HN 0.511 nan 8.250 nan 0.000 0.450 111 I N 1.079 121.642 120.570 -0.012 0.000 2.353 111 I HA -0.132 4.038 4.170 0.000 0.000 0.248 111 I C 1.983 178.035 176.117 -0.108 0.000 1.119 111 I CA 1.031 62.326 61.300 -0.008 0.000 1.417 111 I CB -0.406 37.618 38.000 0.039 0.000 1.078 111 I HN 0.076 nan 8.210 nan 0.000 0.421 112 A N -0.010 122.700 122.820 -0.184 0.000 1.930 112 A HA -0.172 4.148 4.320 0.000 0.000 0.217 112 A C 1.953 179.460 177.584 -0.128 0.000 1.175 112 A CA 1.888 53.776 52.037 -0.248 0.000 0.627 112 A CB -0.778 18.054 19.000 -0.280 0.000 0.815 112 A HN 0.479 nan 8.150 nan 0.000 0.443 113 D N 0.377 120.728 120.400 -0.082 0.000 2.097 113 D HA -0.111 4.529 4.640 0.000 0.000 0.197 113 D C 2.029 178.312 176.300 -0.028 0.000 0.984 113 D CA 1.120 55.088 54.000 -0.053 0.000 0.826 113 D CB -0.430 40.344 40.800 -0.044 0.000 0.973 113 D HN 0.440 nan 8.370 nan 0.000 0.460 114 L N 0.557 121.799 121.223 0.033 0.000 2.056 114 L HA -0.089 4.251 4.340 0.000 0.000 0.207 114 L C 2.661 179.684 176.870 0.256 0.000 1.078 114 L CA 0.700 55.623 54.840 0.139 0.000 0.749 114 L CB -0.385 41.864 42.059 0.317 0.000 0.901 114 L HN -0.005 nan 8.230 nan 0.000 0.433 115 I N 0.274 120.961 120.570 0.194 0.000 2.208 115 I HA -0.317 3.853 4.170 0.000 0.000 0.245 115 I C 2.024 178.328 176.117 0.311 0.000 1.097 115 I CA 1.517 62.967 61.300 0.249 0.000 1.363 115 I CB -0.308 37.605 38.000 -0.146 0.000 1.051 115 I HN 0.336 nan 8.210 nan 0.000 0.413 116 N N 0.442 119.215 118.700 0.122 0.000 2.270 116 N HA -0.156 4.584 4.740 0.000 0.000 0.181 116 N C 1.746 177.286 175.510 0.049 0.000 1.016 116 N CA 0.813 53.920 53.050 0.095 0.000 0.870 116 N CB -0.031 38.465 38.487 0.015 0.000 0.979 116 N HN 0.225 nan 8.380 nan 0.000 0.431 117 K N -0.348 120.022 120.400 -0.050 0.000 2.001 117 K HA -0.070 4.250 4.320 0.000 0.000 0.208 117 K C 0.946 177.368 176.600 -0.298 0.000 1.048 117 K CA 1.258 57.385 56.287 -0.267 0.000 0.932 117 K CB -0.116 32.062 32.500 -0.537 0.000 0.715 117 K HN 0.091 nan 8.250 nan 0.000 0.437 118 F N -0.762 119.223 119.950 0.060 0.000 2.512 118 F HA 0.080 4.607 4.527 0.000 0.000 0.296 118 F C 1.333 176.910 175.800 -0.371 0.000 1.110 118 F CA 0.518 58.428 58.000 -0.151 0.000 1.446 118 F CB 0.156 39.031 39.000 -0.208 0.000 1.092 118 F HN -0.009 nan 8.300 nan 0.000 0.554 119 F N -1.526 118.576 119.950 0.254 0.000 2.746 119 F HA 0.434 4.961 4.527 0.000 0.000 0.313 119 F C 1.981 177.860 175.800 0.133 0.000 1.095 119 F CA 0.392 58.523 58.000 0.218 0.000 1.224 119 F CB 0.137 39.321 39.000 0.306 0.000 1.060 119 F HN -0.004 nan 8.300 nan 0.000 0.584 120 G N 0.530 109.470 108.800 0.233 0.000 2.299 120 G HA2 -0.243 3.717 3.960 0.000 0.000 0.237 120 G HA3 -0.243 3.717 3.960 0.000 0.000 0.237 120 G C 0.332 175.308 174.900 0.126 0.000 1.027 120 G CA 0.303 45.483 45.100 0.133 0.000 0.619 120 G HN 0.769 nan 8.290 nan 0.000 0.513 121 S N -1.800 114.010 115.700 0.182 0.000 2.636 121 S HA 0.616 5.086 4.470 0.000 0.000 0.266 121 S C 0.083 174.798 174.600 0.192 0.000 1.147 121 S CA 0.260 58.543 58.200 0.139 0.000 0.815 121 S CB 0.944 64.198 63.200 0.090 0.000 1.119 121 S HN 1.192 nan 8.310 nan 0.000 0.470 122 F N 1.472 121.407 119.950 -0.025 0.000 2.512 122 F HA 0.302 4.829 4.527 0.000 0.000 0.296 122 F C 1.791 177.581 175.800 -0.016 0.000 1.110 122 F CA 1.151 59.116 58.000 -0.058 0.000 1.446 122 F CB -0.377 38.508 39.000 -0.192 0.000 1.092 122 F HN 0.676 nan 8.300 nan 0.000 0.554 123 E N 0.228 120.354 120.200 -0.124 0.000 2.158 123 E HA -0.130 4.220 4.350 0.000 0.000 0.191 123 E C 1.986 178.492 176.600 -0.156 0.000 0.982 123 E CA 0.890 57.151 56.400 -0.231 0.000 0.823 123 E CB -0.211 29.426 29.700 -0.105 0.000 0.766 123 E HN 0.127 nan 8.360 nan 0.000 0.468 124 K N 0.250 120.645 120.400 -0.008 0.000 2.103 124 K HA -0.077 4.243 4.320 0.000 0.000 0.204 124 K C 1.740 178.392 176.600 0.088 0.000 1.052 124 K CA 0.841 57.175 56.287 0.078 0.000 0.945 124 K CB -0.527 32.084 32.500 0.184 0.000 0.722 124 K HN 0.176 nan 8.250 nan 0.000 0.443 125 F N 1.277 121.154 119.950 -0.121 0.000 2.113 125 F HA -0.055 4.472 4.527 0.000 0.000 0.297 125 F C 1.692 177.345 175.800 -0.246 0.000 1.103 125 F CA 1.690 59.484 58.000 -0.344 0.000 1.248 125 F CB -0.183 38.537 39.000 -0.467 0.000 0.999 125 F HN -0.058 nan 8.300 nan 0.000 0.475 126 K N 0.133 120.145 120.400 -0.648 0.000 2.152 126 K HA -0.228 4.092 4.320 0.000 0.000 0.206 126 K C 2.243 178.670 176.600 -0.288 0.000 1.048 126 K CA 1.630 57.417 56.287 -0.834 0.000 0.933 126 K CB -0.294 31.446 32.500 -1.266 0.000 0.721 126 K HN 0.449 nan 8.250 nan 0.000 0.447 127 E N 0.756 120.828 120.200 -0.214 0.000 2.046 127 E HA -0.219 4.131 4.350 0.000 0.000 0.190 127 E C 1.935 178.528 176.600 -0.011 0.000 0.982 127 E CA 1.093 57.453 56.400 -0.068 0.000 0.800 127 E CB 0.173 29.847 29.700 -0.044 0.000 0.756 127 E HN 0.287 nan 8.360 nan 0.000 0.449 128 E N -0.406 119.785 120.200 -0.015 0.000 2.028 128 E HA -0.185 4.165 4.350 0.000 0.000 0.191 128 E C 1.982 178.585 176.600 0.005 0.000 0.988 128 E CA 0.926 57.350 56.400 0.040 0.000 0.799 128 E CB -0.231 29.573 29.700 0.174 0.000 0.755 128 E HN 0.202 nan 8.360 nan 0.000 0.447 129 F N 1.065 120.862 119.950 -0.256 0.000 2.102 129 F HA -0.182 4.345 4.527 0.000 0.000 0.298 129 F C 2.458 178.211 175.800 -0.079 0.000 1.105 129 F CA 1.712 59.584 58.000 -0.212 0.000 1.239 129 F CB -0.374 38.375 39.000 -0.418 0.000 0.991 129 F HN -0.032 nan 8.300 nan 0.000 0.474 130 S N -0.256 115.658 115.700 0.356 0.000 2.382 130 S HA -0.191 4.279 4.470 0.000 0.000 0.228 130 S C 1.892 176.503 174.600 0.019 0.000 1.027 130 S CA 1.069 59.419 58.200 0.251 0.000 0.991 130 S CB -0.269 63.160 63.200 0.382 0.000 0.823 130 S HN 0.426 nan 8.310 nan 0.000 0.469 131 Q N 0.684 120.484 119.800 -0.000 0.000 2.172 131 Q HA 0.160 4.500 4.340 0.000 0.000 0.200 131 Q C 2.433 178.374 176.000 -0.097 0.000 0.964 131 Q CA 1.157 56.935 55.803 -0.041 0.000 0.855 131 Q CB -0.641 28.086 28.738 -0.018 0.000 0.918 131 Q HN 0.552 nan 8.270 nan 0.000 0.444 132 A N 0.955 123.689 122.820 -0.143 0.000 1.902 132 A HA -0.081 4.239 4.320 0.000 0.000 0.217 132 A C 2.286 179.720 177.584 -0.250 0.000 1.181 132 A CA 1.839 53.760 52.037 -0.195 0.000 0.623 132 A CB -0.610 18.237 19.000 -0.255 0.000 0.818 132 A HN 0.346 nan 8.150 nan 0.000 0.443 133 A N 0.118 122.741 122.820 -0.328 0.000 1.845 133 A HA -0.162 4.158 4.320 0.000 0.000 0.215 133 A C 2.083 179.528 177.584 -0.232 0.000 1.195 133 A CA 1.809 53.644 52.037 -0.337 0.000 0.616 133 A CB -0.515 18.239 19.000 -0.411 0.000 0.832 133 A HN 0.521 nan 8.150 nan 0.000 0.443 134 K N -0.056 120.235 120.400 -0.182 0.000 2.209 134 K HA -0.066 4.254 4.320 0.000 0.000 0.204 134 K C 0.527 177.055 176.600 -0.120 0.000 1.048 134 K CA 1.191 57.391 56.287 -0.143 0.000 0.940 134 K CB -0.131 32.308 32.500 -0.101 0.000 0.729 134 K HN 0.365 nan 8.250 nan 0.000 0.451 135 N N 0.823 119.452 118.700 -0.118 0.000 2.276 135 N HA 0.034 4.774 4.740 0.000 0.000 0.212 135 N C -0.558 174.884 175.510 -0.113 0.000 1.127 135 N CA 0.088 53.078 53.050 -0.100 0.000 0.834 135 N CB 0.557 38.996 38.487 -0.081 0.000 1.014 135 N HN -0.109 nan 8.380 nan 0.000 0.491 136 V N 1.335 121.166 119.914 -0.138 0.000 2.637 136 V HA -0.009 4.111 4.120 0.000 0.000 0.296 136 V C 0.822 176.831 176.094 -0.143 0.000 1.046 136 V CA -0.238 61.972 62.300 -0.150 0.000 1.066 136 V CB 1.154 32.869 31.823 -0.180 0.000 0.968 136 V HN 0.187 nan 8.190 nan 0.000 0.483 137 E N 3.621 123.737 120.200 -0.141 0.000 2.089 137 E HA 0.500 4.850 4.350 0.000 0.000 0.284 137 E C 0.672 177.163 176.600 -0.181 0.000 1.023 137 E CA 0.684 57.002 56.400 -0.136 0.000 0.819 137 E CB 0.470 30.103 29.700 -0.112 0.000 1.076 137 E HN 0.943 nan 8.360 nan 0.000 0.396 138 G N 2.530 111.214 108.800 -0.192 0.000 2.520 138 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 138 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 138 G C -0.322 174.350 174.900 -0.381 0.000 1.161 138 G CA -0.266 44.676 45.100 -0.265 0.000 0.946 138 G HN 1.053 nan 8.290 nan 0.000 0.565 139 V N -1.098 118.452 119.914 -0.607 0.000 2.547 139 V HA 0.997 5.117 4.120 0.000 0.000 0.299 139 V C 0.777 176.310 176.094 -0.935 0.000 1.040 139 V CA 0.884 62.572 62.300 -1.019 0.000 0.913 139 V CB 0.758 31.418 31.823 -1.939 0.000 0.992 139 V HN 2.712 nan 8.190 nan 0.000 0.449 140 G N 2.428 110.787 108.800 -0.735 0.000 2.474 140 G HA2 0.545 4.505 3.960 0.000 0.000 0.234 140 G HA3 0.545 4.505 3.960 0.000 0.000 0.234 140 G C -2.376 172.433 174.900 -0.152 0.000 1.204 140 G CA -0.504 44.462 45.100 -0.222 0.000 0.939 140 G HN 0.791 nan 8.290 nan 0.000 0.491 141 W N -0.712 120.511 121.300 -0.128 0.000 3.075 141 W HA 0.768 5.428 4.660 0.000 0.000 0.334 141 W C -0.234 176.118 176.519 -0.279 0.000 1.243 141 W CA -0.435 56.802 57.345 -0.181 0.000 1.170 141 W CB 2.094 31.465 29.460 -0.148 0.000 1.452 141 W HN 0.963 nan 8.180 nan 0.000 0.572 142 A N 2.682 125.426 122.820 -0.127 0.000 2.311 142 A HA 0.841 5.162 4.320 0.000 0.000 0.306 142 A C -0.861 176.486 177.584 -0.395 0.000 1.189 142 A CA -0.664 51.088 52.037 -0.475 0.000 0.791 142 A CB 0.154 18.590 19.000 -0.941 0.000 1.172 142 A HN 0.681 nan 8.150 nan 0.000 0.481 143 I N -0.109 120.362 120.570 -0.166 0.000 2.957 143 I HA 0.873 5.043 4.170 0.000 0.000 0.310 143 I C -1.212 175.083 176.117 0.298 0.000 1.063 143 I CA -1.375 60.006 61.300 0.135 0.000 1.033 143 I CB 1.984 40.041 38.000 0.095 0.000 1.230 143 I HN 0.456 nan 8.210 nan 0.000 0.447 144 L N 5.146 126.644 121.223 0.458 0.000 2.349 144 L HA 0.769 5.109 4.340 0.000 0.000 0.278 144 L C -0.655 176.403 176.870 0.313 0.000 0.996 144 L CA -0.463 54.663 54.840 0.477 0.000 0.825 144 L CB 1.546 43.975 42.059 0.616 0.000 1.243 144 L HN 0.674 nan 8.230 nan 0.000 0.412 145 V N 2.622 122.691 119.914 0.258 0.000 3.102 145 V HA 0.606 4.726 4.120 0.000 0.000 0.312 145 V C -1.474 174.741 176.094 0.202 0.000 1.135 145 V CA -0.883 61.536 62.300 0.199 0.000 1.022 145 V CB 1.736 33.638 31.823 0.132 0.000 1.056 145 V HN 0.770 nan 8.190 nan 0.000 0.436 146 Y N 1.701 122.044 120.300 0.071 0.000 2.341 146 Y HA 0.609 5.159 4.550 0.000 0.000 0.340 146 Y C 0.130 176.038 175.900 0.013 0.000 0.997 146 Y CA -0.463 57.660 58.100 0.039 0.000 1.149 146 Y CB 1.315 39.806 38.460 0.052 0.000 1.171 146 Y HN 0.912 nan 8.280 nan 0.000 0.494 147 E N 9.312 129.162 120.200 -0.583 0.000 2.046 147 E HA 0.194 4.544 4.350 0.000 0.000 0.279 147 E C -2.094 174.065 176.600 -0.736 0.000 0.989 147 E CA -2.422 53.694 56.400 -0.472 0.000 0.798 147 E CB 1.429 30.948 29.700 -0.301 0.000 1.086 147 E HN 0.536 nan 8.360 nan 0.000 0.399 148 P HA -0.136 nan 4.420 nan 0.000 0.223 148 P C 1.332 178.556 177.300 -0.126 0.000 1.151 148 P CA 0.309 63.259 63.100 -0.251 0.000 0.787 148 P CB 0.478 32.191 31.700 0.022 0.000 0.788 149 L N 0.360 121.508 121.223 -0.124 0.000 2.072 149 L HA 0.033 4.373 4.340 0.000 0.000 0.205 149 L C 1.648 178.480 176.870 -0.063 0.000 1.079 149 L CA 2.022 56.823 54.840 -0.066 0.000 0.752 149 L CB -0.933 41.093 42.059 -0.054 0.000 0.906 149 L HN -0.201 nan 8.230 nan 0.000 0.436 150 E N 0.053 120.190 120.200 -0.104 0.000 2.624 150 E HA 0.108 4.458 4.350 0.000 0.000 0.210 150 E C -0.537 176.012 176.600 -0.085 0.000 0.997 150 E CA -0.043 56.317 56.400 -0.067 0.000 0.999 150 E CB 0.175 29.841 29.700 -0.058 0.000 1.040 150 E HN 0.466 nan 8.360 nan 0.000 0.469 151 E N 1.637 121.727 120.200 -0.183 0.000 2.202 151 E HA -0.266 4.084 4.350 0.000 0.000 0.169 151 E C 0.063 176.586 176.600 -0.128 0.000 1.536 151 E CA 0.539 56.810 56.400 -0.214 0.000 0.664 151 E CB -1.520 28.270 29.700 0.149 0.000 1.064 151 E HN 0.419 nan 8.360 nan 0.000 0.327 152 Q N -0.060 119.480 119.800 -0.433 0.000 2.456 152 Q HA 0.672 5.012 4.340 0.000 0.000 0.284 152 Q C -0.857 174.706 176.000 -0.728 0.000 1.061 152 Q CA -1.121 54.219 55.803 -0.772 0.000 0.799 152 Q CB 1.473 29.743 28.738 -0.779 0.000 1.445 152 Q HN 0.218 nan 8.270 nan 0.000 0.411 153 L N 1.950 122.589 121.223 -0.974 0.000 2.350 153 L HA 0.539 4.879 4.340 0.000 0.000 0.275 153 L C -0.536 176.263 176.870 -0.119 0.000 1.099 153 L CA -0.587 54.130 54.840 -0.206 0.000 0.808 153 L CB 0.758 42.952 42.059 0.224 0.000 1.149 153 L HN 0.550 nan 8.230 nan 0.000 0.442 154 L N 3.831 125.117 121.223 0.105 0.000 2.434 154 L HA 0.552 4.892 4.340 0.000 0.000 0.260 154 L C -0.771 176.280 176.870 0.303 0.000 0.983 154 L CA -0.547 54.391 54.840 0.163 0.000 0.820 154 L CB 2.895 44.967 42.059 0.021 0.000 1.361 154 L HN 0.464 nan 8.230 nan 0.000 0.410 155 I N 2.906 123.679 120.570 0.340 0.000 2.412 155 I HA 0.506 4.676 4.170 0.000 0.000 0.296 155 I C -0.650 175.532 176.117 0.108 0.000 0.987 155 I CA -0.403 61.062 61.300 0.275 0.000 1.180 155 I CB 1.681 39.859 38.000 0.297 0.000 1.340 155 I HN 0.329 nan 8.210 nan 0.000 0.455 156 L N 5.298 126.541 121.223 0.032 0.000 2.350 156 L HA 0.499 4.839 4.340 0.000 0.000 0.260 156 L C -0.685 176.125 176.870 -0.101 0.000 1.015 156 L CA -0.785 54.038 54.840 -0.030 0.000 0.821 156 L CB 2.254 44.299 42.059 -0.023 0.000 1.370 156 L HN 0.507 nan 8.230 nan 0.000 0.416 157 Q N 1.661 121.395 119.800 -0.110 0.000 2.256 157 Q HA 0.575 4.915 4.340 0.000 0.000 0.257 157 Q C -1.285 174.636 176.000 -0.132 0.000 0.936 157 Q CA -0.703 55.022 55.803 -0.131 0.000 0.903 157 Q CB 2.574 31.239 28.738 -0.121 0.000 1.263 157 Q HN 0.298 nan 8.270 nan 0.000 0.440 158 I N 2.567 123.070 120.570 -0.111 0.000 2.436 158 I HA 0.294 4.464 4.170 0.000 0.000 0.289 158 I C -0.179 175.916 176.117 -0.036 0.000 1.010 158 I CA -0.409 60.806 61.300 -0.141 0.000 1.098 158 I CB 1.780 39.647 38.000 -0.221 0.000 1.266 158 I HN 0.602 nan 8.210 nan 0.000 0.434 159 E N 6.022 126.181 120.200 -0.069 0.000 2.266 159 E HA 0.369 4.719 4.350 0.000 0.000 0.277 159 E C -0.015 176.576 176.600 -0.015 0.000 1.018 159 E CA -0.527 55.822 56.400 -0.086 0.000 0.840 159 E CB 1.736 31.370 29.700 -0.110 0.000 1.082 159 E HN 0.397 nan 8.360 nan 0.000 0.395 160 K N 0.467 120.806 120.400 -0.102 0.000 1.791 160 K HA -0.345 3.975 4.320 0.000 0.000 0.140 160 K C 0.834 177.648 176.600 0.356 0.000 1.312 160 K CA 1.876 58.209 56.287 0.077 0.000 0.382 160 K CB -0.717 31.917 32.500 0.224 0.000 0.635 160 K HN 0.733 nan 8.250 nan 0.000 0.838 161 H N -0.054 119.275 119.070 0.431 0.000 3.255 161 H HA 0.114 4.670 4.556 0.000 0.000 0.256 161 H C 1.027 176.402 175.328 0.077 0.000 1.049 161 H CA 0.393 56.551 56.048 0.183 0.000 1.202 161 H CB 0.300 29.913 29.762 -0.247 0.000 1.497 161 H HN 0.466 nan 8.280 nan 0.000 0.503 162 N N 0.515 119.349 118.700 0.223 0.000 2.170 162 N HA 0.080 4.820 4.740 0.000 0.000 0.222 162 N C -0.106 175.467 175.510 0.106 0.000 1.218 162 N CA -0.021 53.149 53.050 0.200 0.000 0.889 162 N CB 0.595 39.196 38.487 0.189 0.000 1.083 162 N HN 0.188 nan 8.380 nan 0.000 0.520 166 A N 1.289 124.181 122.820 0.119 0.000 2.252 166 A HA 0.666 4.986 4.320 0.000 0.000 0.309 166 A C 0.410 178.018 177.584 0.041 0.000 1.285 166 A CA 0.072 52.139 52.037 0.050 0.000 0.900 166 A CB 0.181 19.195 19.000 0.023 0.000 1.157 166 A HN 0.748 nan 8.150 nan 0.000 0.536 167 A N 3.167 126.003 122.820 0.026 0.000 2.567 167 A HA 0.387 4.707 4.320 0.000 0.000 0.240 167 A C 0.843 178.429 177.584 0.005 0.000 1.053 167 A CA 1.008 53.052 52.037 0.013 0.000 0.755 167 A CB -0.315 18.692 19.000 0.011 0.000 0.978 167 A HN 1.107 nan 8.150 nan 0.000 0.507 168 D N -0.970 119.431 120.400 0.001 0.000 2.229 168 D HA -0.195 4.445 4.640 0.000 0.000 0.162 168 D C 0.652 176.965 176.300 0.022 0.000 1.436 168 D CA 2.143 56.149 54.000 0.010 0.000 1.324 168 D CB -1.878 38.929 40.800 0.013 0.000 1.258 168 D HN 1.344 nan 8.370 nan 0.000 0.477 169 A N 0.381 123.211 122.820 0.016 0.000 2.507 169 A HA 0.307 4.627 4.320 0.000 0.000 0.235 169 A C 0.448 178.070 177.584 0.062 0.000 1.070 169 A CA 0.530 52.589 52.037 0.036 0.000 0.768 169 A CB 0.350 19.364 19.000 0.024 0.000 1.011 169 A HN 0.062 nan 8.150 nan 0.000 0.502 170 Q N 0.845 120.721 119.800 0.125 0.000 2.325 170 Q HA 0.379 4.719 4.340 0.000 0.000 0.262 170 Q C -0.786 175.282 176.000 0.114 0.000 0.968 170 Q CA -0.505 55.365 55.803 0.112 0.000 0.877 170 Q CB 1.509 30.335 28.738 0.147 0.000 1.253 170 Q HN 0.434 nan 8.270 nan 0.000 0.448 171 V N 5.367 125.316 119.914 0.059 0.000 2.439 171 V HA 0.037 4.157 4.120 0.000 0.000 0.271 171 V C 1.411 177.557 176.094 0.087 0.000 1.040 171 V CA 0.396 62.738 62.300 0.069 0.000 1.002 171 V CB 0.052 31.870 31.823 -0.008 0.000 1.000 171 V HN 0.702 nan 8.190 nan 0.000 0.477 172 L N 4.946 126.255 121.223 0.143 0.000 2.316 172 L HA 0.351 4.691 4.340 0.000 0.000 0.207 172 L C 0.219 177.172 176.870 0.139 0.000 1.070 172 L CA 0.509 55.432 54.840 0.139 0.000 0.820 172 L CB 0.148 42.313 42.059 0.177 0.000 0.992 172 L HN 0.457 nan 8.230 nan 0.000 0.466 173 L N 0.486 121.833 121.223 0.206 0.000 2.476 173 L HA 0.769 5.109 4.340 0.000 0.000 0.269 173 L C -1.022 176.068 176.870 0.366 0.000 0.965 173 L CA -0.667 54.315 54.840 0.237 0.000 0.845 173 L CB 1.538 43.722 42.059 0.208 0.000 1.259 173 L HN -0.053 nan 8.230 nan 0.000 0.403 174 A N 4.730 127.772 122.820 0.370 0.000 2.343 174 A HA 0.797 5.117 4.320 0.000 0.000 0.316 174 A C -1.739 176.191 177.584 0.577 0.000 1.104 174 A CA -0.481 51.803 52.037 0.411 0.000 0.768 174 A CB 1.368 20.474 19.000 0.177 0.000 1.213 174 A HN 0.799 nan 8.150 nan 0.000 0.456 175 L N 2.368 123.801 121.223 0.349 0.000 2.345 175 L HA 0.477 4.817 4.340 0.000 0.000 0.274 175 L C -0.842 175.894 176.870 -0.224 0.000 0.999 175 L CA -0.351 54.381 54.840 -0.180 0.000 0.849 175 L CB 1.411 42.940 42.059 -0.883 0.000 1.220 175 L HN 0.670 nan 8.230 nan 0.000 0.422 176 D N 3.410 123.429 120.400 -0.635 0.000 2.371 176 D HA 0.165 4.805 4.640 0.000 0.000 0.256 176 D C 0.636 176.634 176.300 -0.503 0.000 1.193 176 D CA 0.135 53.337 54.000 -1.330 0.000 0.881 176 D CB 1.308 40.852 40.800 -2.094 0.000 1.143 176 D HN 0.420 nan 8.370 nan 0.000 0.473 177 V N 1.644 121.316 119.914 -0.404 0.000 3.043 177 V HA 0.385 4.505 4.120 0.000 0.000 0.357 177 V C 0.115 176.192 176.094 -0.028 0.000 1.372 177 V CA -1.053 61.205 62.300 -0.069 0.000 1.214 177 V CB -1.114 30.626 31.823 -0.139 0.000 1.224 177 V HN 0.272 nan 8.190 nan 0.000 0.507 178 W N 1.520 122.510 121.300 -0.517 0.000 2.170 178 W HA 0.370 5.030 4.660 0.000 0.000 0.336 178 W C 1.618 177.738 176.519 -0.664 0.000 1.283 178 W CA 0.067 57.030 57.345 -0.638 0.000 1.224 178 W CB 0.589 29.431 29.460 -1.031 0.000 1.132 178 W HN 0.254 nan 8.180 nan 0.000 0.571 179 E N 0.547 120.473 120.200 -0.457 0.000 2.097 179 E HA -0.311 4.039 4.350 0.000 0.000 0.196 179 E C 1.888 178.065 176.600 -0.704 0.000 1.000 179 E CA 1.867 57.806 56.400 -0.768 0.000 0.804 179 E CB -0.366 29.040 29.700 -0.490 0.000 0.740 179 E HN 0.663 nan 8.360 nan 0.000 0.454 180 H N -0.738 118.098 119.070 -0.391 0.000 2.560 180 H HA 0.157 4.713 4.556 0.000 0.000 0.283 180 H C 1.610 176.672 175.328 -0.443 0.000 1.028 180 H CA 0.607 56.420 56.048 -0.391 0.000 1.221 180 H CB 0.025 29.447 29.762 -0.567 0.000 1.363 180 H HN 0.111 nan 8.280 nan 0.000 0.594 181 A N 0.635 123.231 122.820 -0.375 0.000 2.178 181 A HA 0.032 4.352 4.320 0.000 0.000 0.211 181 A C 1.348 178.795 177.584 -0.228 0.000 1.157 181 A CA 0.600 52.548 52.037 -0.148 0.000 0.780 181 A CB -0.366 18.613 19.000 -0.034 0.000 0.828 181 A HN 0.734 nan 8.150 nan 0.000 0.476 182 Y N -7.503 112.587 120.300 -0.350 0.000 2.449 182 Y HA 0.262 4.812 4.550 0.000 0.000 0.283 182 Y C 1.561 177.480 175.900 0.031 0.000 1.079 182 Y CA -0.390 57.510 58.100 -0.335 0.000 1.099 182 Y CB -0.265 37.594 38.460 -1.002 0.000 1.354 182 Y HN -0.041 nan 8.280 nan 0.000 0.569 183 Y N 2.140 122.170 120.300 -0.449 0.000 2.062 183 Y HA -0.311 4.239 4.550 0.000 0.000 0.276 183 Y C 2.230 178.139 175.900 0.015 0.000 1.189 183 Y CA 2.828 60.834 58.100 -0.157 0.000 1.130 183 Y CB -0.413 37.885 38.460 -0.271 0.000 0.959 183 Y HN 0.245 nan 8.280 nan 0.000 0.499 184 L N -0.490 120.810 121.223 0.129 0.000 2.129 184 L HA -0.307 4.033 4.340 0.000 0.000 0.212 184 L C 2.527 179.414 176.870 0.028 0.000 1.087 184 L CA 1.946 56.839 54.840 0.089 0.000 0.757 184 L CB -0.449 41.665 42.059 0.092 0.000 0.896 184 L HN 0.392 nan 8.230 nan 0.000 0.434 185 Q N -1.166 118.665 119.800 0.051 0.000 2.263 185 Q HA -0.090 4.250 4.340 0.000 0.000 0.196 185 Q C 1.690 177.591 176.000 -0.164 0.000 0.965 185 Q CA 0.775 56.538 55.803 -0.066 0.000 0.851 185 Q CB 0.123 28.826 28.738 -0.058 0.000 0.948 185 Q HN 0.437 nan 8.270 nan 0.000 0.516 186 Y N 0.451 120.779 120.300 0.047 0.000 2.466 186 Y HA 0.192 4.742 4.550 0.000 0.000 0.272 186 Y C 0.665 176.506 175.900 -0.099 0.000 1.169 186 Y CA -0.002 58.120 58.100 0.036 0.000 1.285 186 Y CB 0.408 38.949 38.460 0.135 0.000 1.078 186 Y HN 0.079 nan 8.280 nan 0.000 0.523 187 K N 0.268 120.541 120.400 -0.212 0.000 1.791 187 K HA -0.334 3.987 4.320 0.000 0.000 0.140 187 K C 1.111 177.293 176.600 -0.697 0.000 1.312 187 K CA 1.934 57.698 56.287 -0.872 0.000 0.382 187 K CB -1.421 30.804 32.500 -0.459 0.000 0.635 187 K HN 0.429 nan 8.250 nan 0.000 0.838 188 N N 1.288 119.802 118.700 -0.310 0.000 2.457 188 N HA -0.088 4.652 4.740 0.000 0.000 0.180 188 N C -0.039 175.536 175.510 0.108 0.000 1.050 188 N CA 1.016 54.121 53.050 0.092 0.000 0.906 188 N CB -0.136 38.421 38.487 0.116 0.000 0.968 188 N HN 0.423 nan 8.380 nan 0.000 0.445 189 D N 1.815 122.256 120.400 0.069 0.000 2.541 189 D HA 0.012 4.652 4.640 0.000 0.000 0.231 189 D C 1.107 177.370 176.300 -0.061 0.000 1.163 189 D CA -0.115 53.916 54.000 0.052 0.000 1.077 189 D CB 0.072 40.944 40.800 0.121 0.000 1.110 189 D HN 0.225 nan 8.370 nan 0.000 0.499 190 R N 1.605 121.974 120.500 -0.218 0.000 2.115 190 R HA -0.067 4.273 4.340 0.000 0.000 0.226 190 R C 1.900 177.996 176.300 -0.339 0.000 1.100 190 R CA 1.183 56.921 56.100 -0.603 0.000 0.980 190 R CB -0.132 29.838 30.300 -0.551 0.000 0.875 190 R HN 0.404 nan 8.270 nan 0.000 0.445 191 G N -0.209 108.487 108.800 -0.173 0.000 2.446 191 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 191 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 191 G C 1.380 176.232 174.900 -0.081 0.000 1.168 191 G CA 0.973 46.011 45.100 -0.104 0.000 0.771 191 G HN 0.335 nan 8.290 nan 0.000 0.551 192 S N -0.496 115.181 115.700 -0.038 0.000 2.428 192 S HA -0.051 4.419 4.470 0.000 0.000 0.230 192 S C 1.896 176.398 174.600 -0.163 0.000 1.014 192 S CA 0.854 59.081 58.200 0.044 0.000 0.957 192 S CB -0.312 63.033 63.200 0.243 0.000 0.784 192 S HN 0.553 nan 8.310 nan 0.000 0.499 193 Y N 2.566 122.432 120.300 -0.724 0.000 2.200 193 Y HA -0.096 4.454 4.550 0.000 0.000 0.290 193 Y C 2.005 177.659 175.900 -0.411 0.000 1.137 193 Y CA 0.802 58.221 58.100 -1.135 0.000 1.163 193 Y CB -0.729 37.074 38.460 -1.095 0.000 0.988 193 Y HN 0.031 nan 8.280 nan 0.000 0.518 194 V N 0.925 120.510 119.914 -0.549 0.000 2.307 194 V HA -0.276 3.844 4.120 0.000 0.000 0.245 194 V C 2.121 178.114 176.094 -0.168 0.000 1.045 194 V CA 2.247 64.258 62.300 -0.481 0.000 1.024 194 V CB -0.699 30.950 31.823 -0.290 0.000 0.651 194 V HN 0.358 nan 8.190 nan 0.000 0.449 195 D N 0.261 120.676 120.400 0.025 0.000 2.117 195 D HA -0.145 4.495 4.640 0.000 0.000 0.197 195 D C 2.017 178.494 176.300 0.295 0.000 0.987 195 D CA 1.172 55.328 54.000 0.259 0.000 0.829 195 D CB -0.447 40.469 40.800 0.194 0.000 0.961 195 D HN 0.388 nan 8.370 nan 0.000 0.460 196 N N -0.088 118.733 118.700 0.201 0.000 2.270 196 N HA -0.126 4.614 4.740 0.000 0.000 0.181 196 N C 1.639 177.204 175.510 0.092 0.000 1.016 196 N CA 0.331 53.547 53.050 0.277 0.000 0.870 196 N CB -0.344 38.486 38.487 0.570 0.000 0.979 196 N HN 0.345 nan 8.380 nan 0.000 0.431 197 W N 1.167 122.342 121.300 -0.208 0.000 2.331 197 W HA -0.183 4.477 4.660 0.000 0.000 0.291 197 W C 1.240 177.596 176.519 -0.272 0.000 1.214 197 W CA 1.168 58.319 57.345 -0.323 0.000 1.228 197 W CB -0.708 28.391 29.460 -0.602 0.000 1.135 197 W HN 0.102 nan 8.180 nan 0.000 0.537 198 W N 0.279 121.463 121.300 -0.194 0.000 2.421 198 W HA -0.109 4.551 4.660 0.000 0.000 0.270 198 W C 1.722 178.016 176.519 -0.375 0.000 1.233 198 W CA 1.297 58.433 57.345 -0.349 0.000 1.226 198 W CB -1.014 28.436 29.460 -0.017 0.000 1.121 198 W HN -0.060 nan 8.180 nan 0.000 0.579 199 N N -0.150 118.396 118.700 -0.256 0.000 2.521 199 N HA -0.049 4.691 4.740 0.000 0.000 0.188 199 N C 1.275 176.510 175.510 -0.460 0.000 1.146 199 N CA 0.972 53.760 53.050 -0.436 0.000 0.893 199 N CB 0.091 37.989 38.487 -0.983 0.000 0.975 199 N HN 0.144 nan 8.380 nan 0.000 0.451 200 V N -4.523 115.105 119.914 -0.478 0.000 3.451 200 V HA 0.266 4.386 4.120 0.000 0.000 0.288 200 V C 0.433 176.241 176.094 -0.476 0.000 1.502 200 V CA -0.375 61.694 62.300 -0.385 0.000 1.026 200 V CB -0.161 31.491 31.823 -0.284 0.000 0.840 200 V HN -0.208 nan 8.190 nan 0.000 0.437 201 V N 3.409 122.892 119.914 -0.718 0.000 2.509 201 V HA -0.026 4.094 4.120 0.000 0.000 0.297 201 V C 0.806 176.550 176.094 -0.584 0.000 1.014 201 V CA 0.990 62.763 62.300 -0.878 0.000 1.127 201 V CB -0.216 30.881 31.823 -1.210 0.000 0.925 201 V HN 0.742 nan 8.190 nan 0.000 0.480 202 N N 4.131 122.569 118.700 -0.436 0.000 2.663 202 N HA 0.101 4.842 4.740 0.000 0.000 0.250 202 N C 0.549 175.932 175.510 -0.212 0.000 1.129 202 N CA -0.497 52.426 53.050 -0.212 0.000 0.995 202 N CB 0.209 38.644 38.487 -0.085 0.000 1.324 202 N HN 0.763 nan 8.380 nan 0.000 0.512 203 W N 1.677 122.928 121.300 -0.080 0.000 2.611 203 W HA -0.055 4.605 4.660 0.000 0.000 0.251 203 W C 1.432 177.916 176.519 -0.059 0.000 1.265 203 W CA -0.186 57.111 57.345 -0.080 0.000 1.295 203 W CB 0.317 29.700 29.460 -0.129 0.000 1.129 203 W HN 0.542 nan 8.180 nan 0.000 0.630 204 D N -0.273 120.208 120.400 0.134 0.000 2.183 204 D HA -0.166 4.474 4.640 0.000 0.000 0.203 204 D C 1.406 177.741 176.300 0.059 0.000 0.969 204 D CA 1.574 55.622 54.000 0.081 0.000 0.842 204 D CB -0.368 40.463 40.800 0.052 0.000 0.957 204 D HN 0.268 nan 8.370 nan 0.000 0.484 205 D N 0.382 120.804 120.400 0.036 0.000 2.103 205 D HA -0.115 4.525 4.640 0.000 0.000 0.199 205 D C 2.119 178.440 176.300 0.036 0.000 0.978 205 D CA 0.699 54.714 54.000 0.025 0.000 0.829 205 D CB 0.216 41.019 40.800 0.005 0.000 0.981 205 D HN -0.126 nan 8.370 nan 0.000 0.464 206 V N 0.427 120.363 119.914 0.036 0.000 2.332 206 V HA -0.213 3.907 4.120 0.000 0.000 0.248 206 V C 2.400 178.564 176.094 0.117 0.000 1.055 206 V CA 2.044 64.392 62.300 0.079 0.000 1.038 206 V CB -0.772 31.111 31.823 0.100 0.000 0.651 206 V HN 0.266 nan 8.190 nan 0.000 0.450 207 E N 0.713 120.990 120.200 0.128 0.000 2.051 207 E HA -0.220 4.130 4.350 0.000 0.000 0.192 207 E C 2.343 178.971 176.600 0.048 0.000 0.991 207 E CA 1.556 58.008 56.400 0.087 0.000 0.799 207 E CB -0.283 29.458 29.700 0.069 0.000 0.748 207 E HN 0.458 nan 8.360 nan 0.000 0.449 208 R N -0.182 120.343 120.500 0.041 0.000 2.091 208 R HA -0.077 4.263 4.340 0.000 0.000 0.238 208 R C 2.588 178.899 176.300 0.017 0.000 1.136 208 R CA 1.744 57.858 56.100 0.023 0.000 0.959 208 R CB -0.250 30.064 30.300 0.023 0.000 0.856 208 R HN 0.179 nan 8.270 nan 0.000 0.437 209 R N 0.245 120.762 120.500 0.029 0.000 2.092 209 R HA -0.121 4.219 4.340 0.000 0.000 0.231 209 R C 2.287 178.593 176.300 0.010 0.000 1.119 209 R CA 0.993 57.108 56.100 0.026 0.000 0.970 209 R CB -0.430 29.897 30.300 0.045 0.000 0.864 209 R HN 0.117 nan 8.270 nan 0.000 0.440 210 L N 1.184 122.420 121.223 0.023 0.000 2.093 210 L HA -0.154 4.186 4.340 0.000 0.000 0.208 210 L C 2.209 179.036 176.870 -0.073 0.000 1.085 210 L CA 1.770 56.605 54.840 -0.008 0.000 0.755 210 L CB -0.431 41.654 42.059 0.044 0.000 0.904 210 L HN 0.022 nan 8.230 nan 0.000 0.435 211 Q N -0.165 119.612 119.800 -0.039 0.000 2.050 211 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 211 Q C 2.234 178.192 176.000 -0.070 0.000 0.980 211 Q CA 1.857 57.631 55.803 -0.049 0.000 0.840 211 Q CB -0.077 28.647 28.738 -0.022 0.000 0.898 211 Q HN 0.460 nan 8.270 nan 0.000 0.424 212 K N -0.609 119.758 120.400 -0.055 0.000 2.057 212 K HA -0.097 4.223 4.320 0.000 0.000 0.207 212 K C 2.026 178.569 176.600 -0.096 0.000 1.049 212 K CA 1.064 57.320 56.287 -0.053 0.000 0.931 212 K CB -0.261 32.223 32.500 -0.025 0.000 0.714 212 K HN 0.248 nan 8.250 nan 0.000 0.440 213 A N 1.741 124.471 122.820 -0.151 0.000 1.883 213 A HA -0.155 4.165 4.320 0.000 0.000 0.217 213 A C 2.147 179.420 177.584 -0.518 0.000 1.186 213 A CA 1.342 53.198 52.037 -0.302 0.000 0.624 213 A CB -0.714 18.063 19.000 -0.373 0.000 0.822 213 A HN 0.177 nan 8.150 nan 0.000 0.444 214 L N -0.287 120.665 121.223 -0.452 0.000 2.201 214 L HA -0.148 4.192 4.340 0.000 0.000 0.212 214 L C 1.511 178.290 176.870 -0.151 0.000 1.105 214 L CA 0.884 55.520 54.840 -0.339 0.000 0.775 214 L CB -0.583 41.363 42.059 -0.189 0.000 0.913 214 L HN 0.361 nan 8.230 nan 0.000 0.440 215 N N 0.417 119.051 118.700 -0.110 0.000 2.521 215 N HA -0.002 4.738 4.740 0.000 0.000 0.188 215 N C 1.286 176.780 175.510 -0.027 0.000 1.146 215 N CA 0.979 54.000 53.050 -0.049 0.000 0.893 215 N CB 0.326 38.791 38.487 -0.036 0.000 0.975 215 N HN 0.383 nan 8.380 nan 0.000 0.451 216 G N 0.600 109.379 108.800 -0.036 0.000 2.149 216 G HA2 -0.258 3.702 3.960 0.000 0.000 0.235 216 G HA3 -0.258 3.702 3.960 0.000 0.000 0.235 216 G C -0.196 174.713 174.900 0.016 0.000 1.018 216 G CA -0.084 45.027 45.100 0.018 0.000 0.728 216 G HN 0.395 nan 8.290 nan 0.000 0.508 217 Q N -1.113 118.682 119.800 -0.008 0.000 2.306 217 Q HA 0.721 5.061 4.340 0.000 0.000 0.269 217 Q C 0.471 176.476 176.000 0.008 0.000 1.053 217 Q CA -1.129 54.675 55.803 0.001 0.000 0.879 217 Q CB 1.711 30.444 28.738 -0.008 0.000 1.344 217 Q HN 0.357 nan 8.270 nan 0.000 0.464 218 I N 1.305 121.883 120.570 0.013 0.000 2.496 218 I HA 0.093 4.263 4.170 0.000 0.000 0.285 218 I C 0.481 176.604 176.117 0.010 0.000 1.080 218 I CA -0.124 61.186 61.300 0.017 0.000 1.404 218 I CB 1.032 39.041 38.000 0.015 0.000 1.403 218 I HN 0.718 nan 8.210 nan 0.000 0.539 219 A N 8.178 131.006 122.820 0.014 0.000 2.478 219 A HA 0.392 4.712 4.320 0.000 0.000 0.239 219 A C 0.157 177.746 177.584 0.008 0.000 1.480 219 A CA 0.285 52.330 52.037 0.012 0.000 1.308 219 A CB -0.840 18.176 19.000 0.027 0.000 0.899 219 A HN 0.624 nan 8.150 nan 0.000 0.600 220 L N -1.377 119.850 121.223 0.007 0.000 2.283 220 L HA 0.472 4.812 4.340 0.000 0.000 0.259 220 L C -0.055 176.822 176.870 0.012 0.000 1.027 220 L CA -1.440 53.405 54.840 0.008 0.000 0.828 220 L CB 1.153 43.215 42.059 0.005 0.000 1.380 220 L HN 0.126 nan 8.230 nan 0.000 0.425 221 K N 1.360 121.770 120.400 0.017 0.000 3.148 221 K HA -0.157 4.163 4.320 0.000 0.000 0.267 221 K C -0.876 175.733 176.600 0.015 0.000 0.996 221 K CA 0.627 56.925 56.287 0.018 0.000 0.737 221 K CB -1.348 31.162 32.500 0.016 0.000 1.308 221 K HN 0.497 nan 8.250 nan 0.000 0.470 222 L N 0.000 121.233 121.223 0.016 0.000 2.949 222 L HA 0.000 4.340 4.340 0.000 0.000 0.249 222 L CA 0.000 54.849 54.840 0.014 0.000 0.813 222 L CB 0.000 42.064 42.059 0.009 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502