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 2b67_1_A DATA FIRST_RESID 2 DATA SEQUENCE KFLELNKKRH ATKHFTDKLV DPKDVRTAIE IATLAPSAHN SQPWKFVVVR DATA SEQUENCE EKNAELAKLA YGSNFEQVSS APVTIALFTD TDLAKRARKI ARVGGANNFS DATA SEQUENCE EEQLQYFXKN LPAEFARYSE QQVSDYLALN AGLVAXNLVL ALTDQGIGSN DATA SEQUENCE IILGFDKSKV NEVLEIEDRF RPELLITVGY TDEKLEPSYR LPVDEIIEKR 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.663 176.600 0.106 0.000 0.988 2 K CA 0.000 56.328 56.287 0.068 0.000 0.838 2 K CB 0.000 32.539 32.500 0.065 0.000 1.064 3 F N 2.147 122.089 119.950 -0.013 0.000 2.206 3 F HA -0.021 4.505 4.527 -0.002 0.000 0.298 3 F C 1.716 177.502 175.800 -0.022 0.000 1.090 3 F CA 1.026 59.016 58.000 -0.017 0.000 1.323 3 F CB -0.024 38.967 39.000 -0.016 0.000 1.028 3 F HN 0.102 nan 8.300 nan 0.000 0.492 4 L N 0.910 122.082 121.223 -0.084 0.000 2.042 4 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 4 L C 2.322 179.086 176.870 -0.176 0.000 1.076 4 L CA 2.198 56.941 54.840 -0.162 0.000 0.749 4 L CB -1.229 40.800 42.059 -0.050 0.000 0.893 4 L HN 0.353 nan 8.230 nan 0.000 0.432 5 E N -0.632 119.507 120.200 -0.102 0.000 2.077 5 E HA -0.238 4.111 4.350 -0.002 0.000 0.193 5 E C 2.322 178.851 176.600 -0.119 0.000 0.989 5 E CA 1.334 57.685 56.400 -0.081 0.000 0.800 5 E CB -0.215 29.465 29.700 -0.032 0.000 0.746 5 E HN 0.604 nan 8.360 nan 0.000 0.452 6 L N 1.139 122.272 121.223 -0.150 0.000 2.012 6 L HA -0.236 4.102 4.340 -0.002 0.000 0.210 6 L C 2.301 179.015 176.870 -0.259 0.000 1.073 6 L CA 1.327 56.065 54.840 -0.170 0.000 0.748 6 L CB -0.444 41.527 42.059 -0.146 0.000 0.891 6 L HN 0.268 nan 8.230 nan 0.000 0.431 7 N N -0.133 118.324 118.700 -0.405 0.000 2.166 7 N HA -0.204 4.535 4.740 -0.002 0.000 0.186 7 N C 1.651 176.986 175.510 -0.292 0.000 1.019 7 N CA 1.157 53.974 53.050 -0.388 0.000 0.856 7 N CB 0.005 38.203 38.487 -0.482 0.000 0.993 7 N HN 0.374 nan 8.380 nan 0.000 0.426 8 K N 1.115 121.375 120.400 -0.234 0.000 2.288 8 K HA -0.065 4.254 4.320 -0.002 0.000 0.201 8 K C 1.601 178.059 176.600 -0.238 0.000 1.048 8 K CA 0.729 56.904 56.287 -0.186 0.000 0.956 8 K CB 0.136 32.577 32.500 -0.099 0.000 0.746 8 K HN 0.354 nan 8.250 nan 0.000 0.461 9 K N 0.500 120.767 120.400 -0.223 0.000 2.374 9 K HA 0.053 4.372 4.320 -0.002 0.000 0.196 9 K C 0.680 177.081 176.600 -0.333 0.000 1.023 9 K CA -0.190 55.975 56.287 -0.203 0.000 1.103 9 K CB 0.322 32.794 32.500 -0.046 0.000 0.848 9 K HN -0.127 nan 8.250 nan 0.000 0.528 10 R N 1.791 122.055 120.500 -0.393 0.000 2.347 10 R HA 0.120 4.459 4.340 -0.002 0.000 0.304 10 R C -1.286 174.710 176.300 -0.506 0.000 1.072 10 R CA 0.082 55.996 56.100 -0.310 0.000 0.980 10 R CB 0.337 30.516 30.300 -0.202 0.000 0.986 10 R HN 0.261 nan 8.270 nan 0.000 0.448 11 H N 0.793 119.844 119.070 -0.031 0.000 2.865 11 H HA 0.370 4.925 4.556 -0.002 0.000 0.372 11 H C -0.644 174.665 175.328 -0.031 0.000 1.173 11 H CA -0.617 55.413 56.048 -0.031 0.000 1.147 11 H CB 1.928 31.671 29.762 -0.031 0.000 1.805 11 H HN 0.749 nan 8.280 nan 0.000 0.553 12 A N 1.866 124.746 122.820 0.099 0.000 2.475 12 A HA 0.245 4.564 4.320 -0.002 0.000 0.293 12 A C -0.208 177.367 177.584 -0.015 0.000 1.252 12 A CA -0.208 51.849 52.037 0.033 0.000 0.920 12 A CB -0.718 18.296 19.000 0.023 0.000 1.125 12 A HN 0.633 nan 8.150 nan 0.000 0.528 13 T N 3.163 117.686 114.554 -0.051 0.000 2.743 13 T HA 0.294 4.643 4.350 -0.002 0.000 0.293 13 T C 0.937 175.380 174.700 -0.427 0.000 0.945 13 T CA -0.176 61.792 62.100 -0.220 0.000 1.030 13 T CB 1.188 69.937 68.868 -0.199 0.000 0.912 13 T HN 0.692 nan 8.240 nan 0.000 0.483 14 K N 1.213 121.292 120.400 -0.535 0.000 2.425 14 K HA 0.141 4.460 4.320 -0.002 0.000 0.201 14 K C -0.216 175.793 176.600 -0.984 0.000 1.128 14 K CA 0.120 56.018 56.287 -0.649 0.000 1.000 14 K CB 0.558 32.746 32.500 -0.520 0.000 0.961 14 K HN 0.629 nan 8.250 nan 0.000 0.555 15 H N -0.866 117.839 119.070 -0.608 0.000 2.689 15 H HA 0.355 4.909 4.556 -0.002 0.000 0.346 15 H C -1.286 173.733 175.328 -0.515 0.000 1.037 15 H CA -0.674 55.129 56.048 -0.409 0.000 1.234 15 H CB 1.163 30.821 29.762 -0.173 0.000 1.572 15 H HN -0.153 nan 8.280 nan 0.000 0.524 16 F N 0.762 120.781 119.950 0.114 0.000 2.522 16 F HA 0.376 4.901 4.527 -0.003 0.000 0.324 16 F C 0.997 176.849 175.800 0.087 0.000 1.077 16 F CA -0.990 57.060 58.000 0.083 0.000 0.944 16 F CB 1.840 40.867 39.000 0.045 0.000 1.175 16 F HN 0.497 nan 8.300 nan 0.000 0.468 17 T N -2.910 111.817 114.554 0.288 0.000 2.732 17 T HA 0.129 4.477 4.350 -0.002 0.000 0.287 17 T C 0.429 175.233 174.700 0.173 0.000 0.993 17 T CA -0.629 61.580 62.100 0.182 0.000 0.966 17 T CB 0.655 69.606 68.868 0.140 0.000 1.047 17 T HN 0.566 nan 8.240 nan 0.000 0.527 18 D N -0.690 119.772 120.400 0.102 0.000 2.339 18 D HA 0.077 4.716 4.640 -0.002 0.000 0.217 18 D C 0.590 176.924 176.300 0.058 0.000 1.050 18 D CA 0.057 54.100 54.000 0.072 0.000 0.856 18 D CB 0.111 40.937 40.800 0.043 0.000 0.922 18 D HN 0.551 nan 8.370 nan 0.000 0.518 19 K N 1.545 121.982 120.400 0.062 0.000 2.489 19 K HA 0.050 4.369 4.320 -0.002 0.000 0.278 19 K C 0.159 176.821 176.600 0.105 0.000 1.000 19 K CA -0.115 56.176 56.287 0.007 0.000 1.012 19 K CB 0.626 33.008 32.500 -0.197 0.000 0.903 19 K HN -0.019 nan 8.250 nan 0.000 0.485 20 L N 3.994 125.251 121.223 0.056 0.000 2.426 20 L HA 0.141 4.480 4.340 -0.002 0.000 0.271 20 L C -0.218 176.752 176.870 0.167 0.000 1.169 20 L CA -0.741 54.144 54.840 0.076 0.000 0.836 20 L CB 1.179 43.256 42.059 0.030 0.000 1.112 20 L HN 0.374 nan 8.230 nan 0.000 0.465 21 V N 2.003 121.988 119.914 0.119 0.000 2.333 21 V HA 0.098 4.216 4.120 -0.002 0.000 0.274 21 V C 0.042 176.165 176.094 0.048 0.000 1.028 21 V CA -0.622 61.745 62.300 0.111 0.000 0.851 21 V CB 1.343 33.154 31.823 -0.020 0.000 1.000 21 V HN 0.624 nan 8.190 nan 0.000 0.456 22 D N 8.485 128.923 120.400 0.063 0.000 2.382 22 D HA 0.116 4.754 4.640 -0.002 0.000 0.259 22 D C -1.103 175.197 176.300 0.000 0.000 1.224 22 D CA -1.734 52.283 54.000 0.028 0.000 0.894 22 D CB 1.905 42.728 40.800 0.038 0.000 1.127 22 D HN 0.250 nan 8.370 nan 0.000 0.487 23 P HA -0.187 nan 4.420 nan 0.000 0.218 23 P C 0.969 178.252 177.300 -0.027 0.000 1.146 23 P CA 0.941 64.026 63.100 -0.024 0.000 0.813 23 P CB 0.369 32.056 31.700 -0.023 0.000 0.778 24 K N 0.168 120.557 120.400 -0.018 0.000 2.057 24 K HA -0.122 4.196 4.320 -0.002 0.000 0.207 24 K C 1.639 178.223 176.600 -0.027 0.000 1.049 24 K CA 1.212 57.486 56.287 -0.021 0.000 0.931 24 K CB -1.045 31.448 32.500 -0.012 0.000 0.714 24 K HN 0.215 nan 8.250 nan 0.000 0.440 25 D N 0.776 121.164 120.400 -0.019 0.000 2.117 25 D HA -0.097 4.542 4.640 -0.002 0.000 0.198 25 D C 2.108 178.376 176.300 -0.054 0.000 0.982 25 D CA 0.708 54.693 54.000 -0.026 0.000 0.828 25 D CB -0.215 40.582 40.800 -0.005 0.000 0.967 25 D HN -0.099 nan 8.370 nan 0.000 0.464 26 V N 1.045 120.923 119.914 -0.060 0.000 2.295 26 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 26 V C 2.588 178.621 176.094 -0.101 0.000 1.049 26 V CA 1.549 63.800 62.300 -0.082 0.000 1.024 26 V CB -0.440 31.339 31.823 -0.073 0.000 0.648 26 V HN 0.137 nan 8.190 nan 0.000 0.447 27 R N -0.253 120.197 120.500 -0.084 0.000 2.081 27 R HA -0.170 4.169 4.340 -0.002 0.000 0.235 27 R C 2.349 178.585 176.300 -0.106 0.000 1.131 27 R CA 2.092 58.134 56.100 -0.096 0.000 0.960 27 R CB -0.433 29.827 30.300 -0.066 0.000 0.856 27 R HN 0.547 nan 8.270 nan 0.000 0.436 28 T N 0.589 115.094 114.554 -0.082 0.000 2.708 28 T HA -0.101 4.247 4.350 -0.002 0.000 0.266 28 T C 1.812 176.450 174.700 -0.103 0.000 1.037 28 T CA 1.388 63.442 62.100 -0.078 0.000 1.146 28 T CB -0.295 68.542 68.868 -0.052 0.000 0.865 28 T HN 0.449 nan 8.240 nan 0.000 0.435 29 A N 1.000 123.754 122.820 -0.110 0.000 1.940 29 A HA -0.036 4.283 4.320 -0.002 0.000 0.219 29 A C 2.267 179.730 177.584 -0.201 0.000 1.176 29 A CA 1.259 53.221 52.037 -0.126 0.000 0.631 29 A CB -0.765 18.168 19.000 -0.112 0.000 0.814 29 A HN 0.549 nan 8.150 nan 0.000 0.446 30 I N -1.052 119.355 120.570 -0.271 0.000 2.353 30 I HA -0.187 3.981 4.170 -0.002 0.000 0.248 30 I C 2.511 178.390 176.117 -0.396 0.000 1.119 30 I CA 1.479 62.487 61.300 -0.487 0.000 1.417 30 I CB -0.274 37.359 38.000 -0.611 0.000 1.078 30 I HN 0.498 nan 8.210 nan 0.000 0.421 31 E N 1.550 121.610 120.200 -0.234 0.000 2.106 31 E HA -0.203 4.146 4.350 -0.002 0.000 0.192 31 E C 2.317 178.846 176.600 -0.118 0.000 0.984 31 E CA 1.156 57.467 56.400 -0.149 0.000 0.806 31 E CB 0.062 29.706 29.700 -0.094 0.000 0.750 31 E HN 0.451 nan 8.360 nan 0.000 0.458 32 I N 0.823 121.323 120.570 -0.117 0.000 2.252 32 I HA -0.239 3.930 4.170 -0.002 0.000 0.245 32 I C 2.574 178.627 176.117 -0.107 0.000 1.102 32 I CA 0.946 62.194 61.300 -0.087 0.000 1.385 32 I CB -0.324 37.636 38.000 -0.067 0.000 1.064 32 I HN 0.161 nan 8.210 nan 0.000 0.414 33 A N 0.921 123.637 122.820 -0.173 0.000 1.908 33 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 33 A C 2.370 179.814 177.584 -0.233 0.000 1.181 33 A CA 2.459 54.375 52.037 -0.202 0.000 0.627 33 A CB -1.306 17.532 19.000 -0.269 0.000 0.818 33 A HN 0.531 nan 8.150 nan 0.000 0.445 34 T N -1.438 112.967 114.554 -0.249 0.000 3.098 34 T HA 0.075 4.424 4.350 -0.002 0.000 0.266 34 T C 1.496 176.268 174.700 0.121 0.000 1.145 34 T CA 0.984 63.027 62.100 -0.094 0.000 1.092 34 T CB -0.576 68.340 68.868 0.079 0.000 0.908 34 T HN 0.336 nan 8.240 nan 0.000 0.526 35 L N 0.804 122.051 121.223 0.039 0.000 2.353 35 L HA 0.154 4.492 4.340 -0.002 0.000 0.220 35 L C 1.964 178.893 176.870 0.099 0.000 1.133 35 L CA 0.022 54.905 54.840 0.071 0.000 0.798 35 L CB -1.129 40.943 42.059 0.021 0.000 0.922 35 L HN 0.359 nan 8.230 nan 0.000 0.445 36 A N 1.406 124.269 122.820 0.072 0.000 2.609 36 A HA 0.112 4.431 4.320 -0.002 0.000 0.232 36 A C -1.797 175.935 177.584 0.247 0.000 1.041 36 A CA -0.716 51.384 52.037 0.104 0.000 0.753 36 A CB -0.666 18.339 19.000 0.007 0.000 0.966 36 A HN 0.071 nan 8.150 nan 0.000 0.510 37 P HA 0.334 nan 4.420 nan 0.000 0.274 37 P C -0.520 176.949 177.300 0.282 0.000 1.237 37 P CA -0.112 63.110 63.100 0.203 0.000 0.793 37 P CB 1.115 32.885 31.700 0.116 0.000 0.977 38 S N -0.935 114.899 115.700 0.223 0.000 2.556 38 S HA 0.666 5.134 4.470 -0.002 0.000 0.271 38 S C -0.483 174.162 174.600 0.074 0.000 1.135 38 S CA -1.026 57.265 58.200 0.151 0.000 0.858 38 S CB 1.171 64.393 63.200 0.038 0.000 1.114 38 S HN 0.624 nan 8.310 nan 0.000 0.468 39 A N 1.178 123.978 122.820 -0.033 0.000 2.566 39 A HA 0.376 4.695 4.320 -0.002 0.000 0.245 39 A C 0.675 178.371 177.584 0.188 0.000 1.056 39 A CA 0.772 52.774 52.037 -0.058 0.000 0.757 39 A CB -1.328 17.546 19.000 -0.210 0.000 0.979 39 A HN 1.509 nan 8.150 nan 0.000 0.508 40 H N 0.275 119.503 119.070 0.263 0.000 3.395 40 H HA -0.209 4.346 4.556 -0.002 0.000 0.222 40 H C 0.875 176.427 175.328 0.373 0.000 1.099 40 H CA 1.177 57.413 56.048 0.314 0.000 1.182 40 H CB -1.629 28.354 29.762 0.369 0.000 1.188 40 H HN 1.082 nan 8.280 nan 0.000 0.317 41 N N -0.272 118.642 118.700 0.357 0.000 2.708 41 N HA -0.225 4.514 4.740 -0.002 0.000 0.249 41 N C 1.135 176.809 175.510 0.273 0.000 1.097 41 N CA 1.103 54.338 53.050 0.308 0.000 0.710 41 N CB -0.958 37.755 38.487 0.377 0.000 1.032 41 N HN 0.708 nan 8.380 nan 0.000 0.551 42 S N 0.109 115.982 115.700 0.288 0.000 2.453 42 S HA -0.191 4.277 4.470 -0.002 0.000 0.231 42 S C 0.736 175.244 174.600 -0.152 0.000 1.005 42 S CA 0.901 59.225 58.200 0.207 0.000 0.949 42 S CB -0.418 63.048 63.200 0.443 0.000 0.774 42 S HN 0.646 nan 8.310 nan 0.000 0.510 43 Q N 0.640 120.162 119.800 -0.464 0.000 2.426 43 Q HA -0.123 4.216 4.340 -0.002 0.000 0.359 43 Q C -2.157 173.087 176.000 -1.259 0.000 1.381 43 Q CA 0.481 55.452 55.803 -1.387 0.000 1.060 43 Q CB -2.187 26.052 28.738 -0.832 0.000 1.253 43 Q HN 0.516 nan 8.270 nan 0.000 0.363 44 P HA 0.138 nan 4.420 nan 0.000 0.220 44 P C -1.018 176.290 177.300 0.013 0.000 1.793 44 P CA 0.109 63.072 63.100 -0.229 0.000 0.917 44 P CB -0.920 30.758 31.700 -0.037 0.000 1.755 45 W N -0.442 120.956 121.300 0.164 0.000 2.864 45 W HA 0.754 5.412 4.660 -0.003 0.000 0.343 45 W C -0.912 175.649 176.519 0.071 0.000 1.109 45 W CA -1.561 55.829 57.345 0.076 0.000 1.192 45 W CB 1.264 30.714 29.460 -0.017 0.000 1.426 45 W HN -0.224 nan 8.180 nan 0.000 0.529 46 K N 2.145 122.665 120.400 0.200 0.000 2.535 46 K HA 0.477 4.795 4.320 -0.002 0.000 0.250 46 K C -2.129 174.431 176.600 -0.067 0.000 0.948 46 K CA -0.626 55.701 56.287 0.066 0.000 0.796 46 K CB 1.264 33.607 32.500 -0.261 0.000 1.216 46 K HN 0.499 nan 8.250 nan 0.000 0.432 47 F N 3.412 123.410 119.950 0.080 0.000 2.385 47 F HA 0.289 4.815 4.527 -0.002 0.000 0.360 47 F C 0.053 175.862 175.800 0.016 0.000 1.122 47 F CA -0.753 57.280 58.000 0.055 0.000 1.090 47 F CB 1.688 40.690 39.000 0.003 0.000 1.150 47 F HN 0.037 nan 8.300 nan 0.000 0.472 48 V N 5.157 125.178 119.914 0.178 0.000 2.318 48 V HA 0.224 4.342 4.120 -0.002 0.000 0.271 48 V C -0.127 176.015 176.094 0.079 0.000 1.030 48 V CA -0.794 61.561 62.300 0.092 0.000 0.844 48 V CB 1.059 32.937 31.823 0.093 0.000 1.015 48 V HN 0.448 nan 8.190 nan 0.000 0.460 49 V N 6.453 126.395 119.914 0.046 0.000 2.387 49 V HA 0.181 4.299 4.120 -0.002 0.000 0.260 49 V C 0.245 176.331 176.094 -0.013 0.000 1.054 49 V CA -0.208 62.099 62.300 0.013 0.000 0.967 49 V CB 1.239 33.061 31.823 -0.001 0.000 1.036 49 V HN 0.599 nan 8.190 nan 0.000 0.481 50 V N 7.239 127.136 119.914 -0.028 0.000 2.364 50 V HA 0.415 4.534 4.120 -0.002 0.000 0.272 50 V C 0.891 176.951 176.094 -0.056 0.000 1.036 50 V CA -0.259 62.018 62.300 -0.039 0.000 0.880 50 V CB 0.992 32.788 31.823 -0.045 0.000 0.991 50 V HN 0.837 nan 8.190 nan 0.000 0.460 51 R N 2.057 122.529 120.500 -0.046 0.000 2.435 51 R HA 0.207 4.546 4.340 -0.002 0.000 0.221 51 R C 1.169 177.445 176.300 -0.040 0.000 0.885 51 R CA 0.057 56.128 56.100 -0.049 0.000 1.018 51 R CB 0.840 31.115 30.300 -0.041 0.000 1.259 51 R HN 0.637 nan 8.270 nan 0.000 0.597 52 E N 0.582 120.763 120.200 -0.032 0.000 2.244 52 E HA 0.109 4.457 4.350 -0.002 0.000 0.196 52 E C 0.597 177.183 176.600 -0.022 0.000 0.939 52 E CA 0.651 57.036 56.400 -0.025 0.000 0.884 52 E CB 0.618 30.307 29.700 -0.018 0.000 0.850 52 E HN -0.053 nan 8.360 nan 0.000 0.481 53 K N 1.031 121.418 120.400 -0.023 0.000 2.520 53 K HA 0.200 4.519 4.320 -0.002 0.000 0.205 53 K C 0.690 177.274 176.600 -0.026 0.000 1.035 53 K CA -0.152 56.126 56.287 -0.016 0.000 1.188 53 K CB 0.205 32.701 32.500 -0.006 0.000 0.894 53 K HN 0.122 nan 8.250 nan 0.000 0.497 54 N N 1.522 120.195 118.700 -0.044 0.000 2.104 54 N HA -0.190 4.549 4.740 -0.002 0.000 0.190 54 N C 1.823 177.292 175.510 -0.068 0.000 1.024 54 N CA 1.363 54.371 53.050 -0.070 0.000 0.853 54 N CB 0.000 38.434 38.487 -0.090 0.000 1.008 54 N HN 0.222 nan 8.380 nan 0.000 0.424 55 A N 1.812 124.606 122.820 -0.043 0.000 1.930 55 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 55 A C 2.070 179.669 177.584 0.025 0.000 1.175 55 A CA 1.131 53.154 52.037 -0.024 0.000 0.627 55 A CB -0.130 18.873 19.000 0.005 0.000 0.815 55 A HN 0.154 nan 8.150 nan 0.000 0.443 56 E N -0.555 119.660 120.200 0.026 0.000 2.158 56 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 56 E C 1.922 178.550 176.600 0.046 0.000 0.982 56 E CA 0.748 57.177 56.400 0.048 0.000 0.823 56 E CB -0.379 29.343 29.700 0.037 0.000 0.766 56 E HN 0.517 nan 8.360 nan 0.000 0.468 57 L N 1.239 122.469 121.223 0.012 0.000 2.056 57 L HA -0.040 4.298 4.340 -0.002 0.000 0.207 57 L C 2.212 179.081 176.870 -0.001 0.000 1.078 57 L CA 1.926 56.762 54.840 -0.008 0.000 0.749 57 L CB -0.712 41.314 42.059 -0.055 0.000 0.901 57 L HN 0.023 nan 8.230 nan 0.000 0.433 58 A N -0.632 122.176 122.820 -0.020 0.000 1.978 58 A HA -0.238 4.080 4.320 -0.002 0.000 0.220 58 A C 2.233 179.964 177.584 0.244 0.000 1.170 58 A CA 1.817 53.836 52.037 -0.029 0.000 0.636 58 A CB -0.591 18.235 19.000 -0.291 0.000 0.810 58 A HN 0.548 nan 8.150 nan 0.000 0.448 59 K N -0.353 120.213 120.400 0.277 0.000 2.360 59 K HA 0.020 4.339 4.320 -0.002 0.000 0.201 59 K C 1.150 177.870 176.600 0.200 0.000 1.046 59 K CA 0.824 57.289 56.287 0.297 0.000 0.945 59 K CB -0.250 32.364 32.500 0.190 0.000 0.750 59 K HN 0.515 nan 8.250 nan 0.000 0.464 60 L N 0.220 121.534 121.223 0.151 0.000 2.567 60 L HA 0.143 4.481 4.340 -0.002 0.000 0.225 60 L C 0.804 177.708 176.870 0.057 0.000 1.119 60 L CA -0.467 54.441 54.840 0.113 0.000 0.871 60 L CB -0.015 42.108 42.059 0.106 0.000 1.036 60 L HN -0.002 nan 8.230 nan 0.000 0.459 61 A N -0.388 122.492 122.820 0.100 0.000 2.310 61 A HA 0.494 4.813 4.320 -0.002 0.000 0.299 61 A C -0.875 176.793 177.584 0.141 0.000 1.147 61 A CA -0.303 51.761 52.037 0.045 0.000 0.818 61 A CB 0.109 19.157 19.000 0.080 0.000 1.096 61 A HN 0.160 nan 8.150 nan 0.000 0.495 62 Y N 1.486 121.888 120.300 0.169 0.000 2.307 62 Y HA 0.447 4.997 4.550 -0.001 0.000 0.324 62 Y C 1.615 177.586 175.900 0.119 0.000 1.238 62 Y CA 0.176 58.346 58.100 0.117 0.000 1.280 62 Y CB 0.919 39.427 38.460 0.078 0.000 1.248 62 Y HN 1.242 nan 8.280 nan 0.000 0.508 63 G N 1.143 110.099 108.800 0.261 0.000 2.614 63 G HA2 -0.421 3.538 3.960 -0.002 0.000 0.303 63 G HA3 -0.421 3.538 3.960 -0.002 0.000 0.303 63 G C 1.073 176.087 174.900 0.190 0.000 1.270 63 G CA 0.651 45.855 45.100 0.174 0.000 0.988 63 G HN 1.070 nan 8.290 nan 0.000 0.551 64 S N 0.776 116.566 115.700 0.151 0.000 2.603 64 S HA -0.034 4.435 4.470 -0.002 0.000 0.229 64 S C 1.778 176.454 174.600 0.126 0.000 0.972 64 S CA 1.481 59.764 58.200 0.139 0.000 0.935 64 S CB -0.162 63.093 63.200 0.091 0.000 0.769 64 S HN 0.605 nan 8.310 nan 0.000 0.536 65 N N 1.414 120.199 118.700 0.142 0.000 2.309 65 N HA -0.013 4.725 4.740 -0.002 0.000 0.182 65 N C 1.109 176.683 175.510 0.108 0.000 1.018 65 N CA 0.943 54.056 53.050 0.105 0.000 0.876 65 N CB -0.685 37.865 38.487 0.105 0.000 0.972 65 N HN 0.562 nan 8.380 nan 0.000 0.434 66 F N 2.199 122.181 119.950 0.054 0.000 2.091 66 F HA -0.198 4.328 4.527 -0.001 0.000 0.299 66 F C 2.060 177.888 175.800 0.046 0.000 1.103 66 F CA 1.615 59.644 58.000 0.048 0.000 1.228 66 F CB -0.156 38.880 39.000 0.060 0.000 0.984 66 F HN -0.059 nan 8.300 nan 0.000 0.477 67 E N -0.011 120.198 120.200 0.015 0.000 2.106 67 E HA -0.195 4.154 4.350 -0.002 0.000 0.192 67 E C 2.217 178.775 176.600 -0.071 0.000 0.984 67 E CA 1.374 57.733 56.400 -0.068 0.000 0.806 67 E CB -0.271 29.492 29.700 0.104 0.000 0.750 67 E HN 0.582 nan 8.360 nan 0.000 0.458 68 Q N -0.201 119.586 119.800 -0.020 0.000 2.050 68 Q HA -0.128 4.210 4.340 -0.002 0.000 0.202 68 Q C 2.228 178.233 176.000 0.009 0.000 0.980 68 Q CA 1.605 57.440 55.803 0.053 0.000 0.840 68 Q CB -0.050 28.720 28.738 0.053 0.000 0.898 68 Q HN 0.191 nan 8.270 nan 0.000 0.424 69 V N 0.376 120.234 119.914 -0.094 0.000 2.427 69 V HA -0.208 3.911 4.120 -0.002 0.000 0.248 69 V C 2.135 178.105 176.094 -0.206 0.000 1.051 69 V CA 1.716 63.925 62.300 -0.152 0.000 1.048 69 V CB -0.409 31.320 31.823 -0.157 0.000 0.666 69 V HN 0.264 nan 8.190 nan 0.000 0.456 70 S N 0.895 116.410 115.700 -0.308 0.000 2.383 70 S HA -0.156 4.312 4.470 -0.002 0.000 0.227 70 S C 2.140 176.643 174.600 -0.163 0.000 1.026 70 S CA 1.705 59.720 58.200 -0.309 0.000 0.981 70 S CB -0.243 62.659 63.200 -0.498 0.000 0.818 70 S HN 0.813 nan 8.310 nan 0.000 0.472 71 S N 1.060 116.705 115.700 -0.093 0.000 2.503 71 S HA 0.445 4.914 4.470 -0.002 0.000 0.217 71 S C 0.738 175.318 174.600 -0.032 0.000 0.999 71 S CA 0.067 58.269 58.200 0.003 0.000 0.914 71 S CB -0.156 63.115 63.200 0.119 0.000 0.782 71 S HN 0.415 nan 8.310 nan 0.000 0.520 72 A N 3.127 125.832 122.820 -0.191 0.000 2.450 72 A HA 0.525 4.844 4.320 -0.002 0.000 0.255 72 A C -1.210 176.144 177.584 -0.384 0.000 1.096 72 A CA -1.392 50.270 52.037 -0.625 0.000 0.778 72 A CB 0.098 18.607 19.000 -0.818 0.000 1.031 72 A HN 0.262 nan 8.150 nan 0.000 0.494 73 P HA -0.036 nan 4.420 nan 0.000 0.218 73 P C -0.099 177.089 177.300 -0.186 0.000 1.148 73 P CA 1.069 64.054 63.100 -0.191 0.000 0.822 73 P CB 0.081 31.702 31.700 -0.131 0.000 0.784 74 V N -1.935 117.827 119.914 -0.253 0.000 2.841 74 V HA 0.392 4.511 4.120 -0.002 0.000 0.310 74 V C -0.375 175.588 176.094 -0.218 0.000 1.090 74 V CA -0.457 61.728 62.300 -0.191 0.000 0.930 74 V CB 2.468 34.197 31.823 -0.157 0.000 1.014 74 V HN -0.231 nan 8.190 nan 0.000 0.425 75 T N 4.785 119.245 114.554 -0.157 0.000 2.881 75 T HA 0.661 5.010 4.350 -0.002 0.000 0.290 75 T C -0.624 174.020 174.700 -0.094 0.000 1.000 75 T CA -0.218 61.795 62.100 -0.145 0.000 0.978 75 T CB 1.387 70.160 68.868 -0.159 0.000 0.997 75 T HN 0.412 nan 8.240 nan 0.000 0.443 76 I N 2.717 123.243 120.570 -0.074 0.000 2.328 76 I HA 0.511 4.680 4.170 -0.002 0.000 0.287 76 I C 0.446 176.536 176.117 -0.044 0.000 1.012 76 I CA -0.840 60.455 61.300 -0.008 0.000 1.195 76 I CB 1.212 39.246 38.000 0.056 0.000 1.350 76 I HN 0.679 nan 8.210 nan 0.000 0.464 77 A N 7.343 130.153 122.820 -0.018 0.000 2.302 77 A HA 0.467 4.785 4.320 -0.002 0.000 0.295 77 A C -0.597 176.976 177.584 -0.018 0.000 1.235 77 A CA -0.365 51.625 52.037 -0.078 0.000 0.876 77 A CB 0.299 19.320 19.000 0.035 0.000 1.133 77 A HN 0.623 nan 8.150 nan 0.000 0.533 78 L N 4.086 125.204 121.223 -0.174 0.000 2.260 78 L HA 0.679 5.018 4.340 -0.002 0.000 0.289 78 L C -1.196 175.553 176.870 -0.202 0.000 1.057 78 L CA -0.008 54.698 54.840 -0.223 0.000 0.811 78 L CB -0.278 41.623 42.059 -0.263 0.000 1.184 78 L HN 0.522 nan 8.230 nan 0.000 0.429 79 F N 2.172 122.055 119.950 -0.112 0.000 2.523 79 F HA 0.747 5.272 4.527 -0.002 0.000 0.329 79 F C 0.654 176.527 175.800 0.122 0.000 1.061 79 F CA -0.353 57.678 58.000 0.052 0.000 0.967 79 F CB 2.131 41.197 39.000 0.110 0.000 1.218 79 F HN 0.571 nan 8.300 nan 0.000 0.480 80 T N -2.157 112.614 114.554 0.363 0.000 2.908 80 T HA 0.339 4.688 4.350 -0.002 0.000 0.290 80 T C -1.121 173.740 174.700 0.268 0.000 1.034 80 T CA -0.964 61.315 62.100 0.298 0.000 1.010 80 T CB 1.869 70.845 68.868 0.180 0.000 1.068 80 T HN 0.387 nan 8.240 nan 0.000 0.481 81 D N 1.761 122.236 120.400 0.125 0.000 2.352 81 D HA 0.177 4.815 4.640 -0.002 0.000 0.245 81 D C 1.556 177.713 176.300 -0.238 0.000 1.224 81 D CA -0.077 53.787 54.000 -0.226 0.000 0.879 81 D CB 1.303 42.008 40.800 -0.158 0.000 1.057 81 D HN 0.765 nan 8.370 nan 0.000 0.491 82 T N 0.125 114.510 114.554 -0.281 0.000 3.085 82 T HA -0.088 4.260 4.350 -0.002 0.000 0.263 82 T C 0.714 175.260 174.700 -0.256 0.000 1.127 82 T CA 0.027 62.003 62.100 -0.207 0.000 1.103 82 T CB 0.193 68.976 68.868 -0.142 0.000 0.921 82 T HN 0.148 nan 8.240 nan 0.000 0.510 83 D N 0.902 121.115 120.400 -0.313 0.000 2.524 83 D HA 0.282 4.921 4.640 -0.002 0.000 0.222 83 D C 1.048 177.167 176.300 -0.302 0.000 1.142 83 D CA -0.379 53.456 54.000 -0.274 0.000 0.973 83 D CB 0.175 40.831 40.800 -0.240 0.000 1.025 83 D HN 0.273 nan 8.370 nan 0.000 0.519 84 L N 1.830 122.801 121.223 -0.421 0.000 2.141 84 L HA -0.101 4.238 4.340 -0.002 0.000 0.209 84 L C 2.388 179.069 176.870 -0.315 0.000 1.094 84 L CA 0.857 55.298 54.840 -0.665 0.000 0.763 84 L CB -0.143 41.016 42.059 -1.500 0.000 0.908 84 L HN 0.334 nan 8.230 nan 0.000 0.437 85 A N 0.328 123.063 122.820 -0.143 0.000 1.858 85 A HA -0.228 4.090 4.320 -0.002 0.000 0.216 85 A C 2.311 179.872 177.584 -0.038 0.000 1.190 85 A CA 1.647 53.680 52.037 -0.007 0.000 0.617 85 A CB -0.365 18.608 19.000 -0.045 0.000 0.827 85 A HN 0.276 nan 8.150 nan 0.000 0.443 86 K N -0.993 119.358 120.400 -0.083 0.000 2.152 86 K HA -0.195 4.124 4.320 -0.002 0.000 0.206 86 K C 2.305 178.872 176.600 -0.055 0.000 1.048 86 K CA 1.534 57.780 56.287 -0.069 0.000 0.933 86 K CB -0.135 32.311 32.500 -0.090 0.000 0.721 86 K HN 0.354 nan 8.250 nan 0.000 0.447 87 R N 1.407 121.859 120.500 -0.079 0.000 2.066 87 R HA -0.060 4.279 4.340 -0.002 0.000 0.232 87 R C 1.964 178.256 176.300 -0.013 0.000 1.131 87 R CA 1.804 57.871 56.100 -0.054 0.000 0.955 87 R CB -0.767 29.473 30.300 -0.100 0.000 0.851 87 R HN 0.146 nan 8.270 nan 0.000 0.432 88 A N 0.788 123.646 122.820 0.063 0.000 1.908 88 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 88 A C 2.228 179.822 177.584 0.017 0.000 1.181 88 A CA 1.713 53.824 52.037 0.123 0.000 0.627 88 A CB -0.478 18.617 19.000 0.159 0.000 0.818 88 A HN 0.414 nan 8.150 nan 0.000 0.445 89 R N -0.632 119.866 120.500 -0.003 0.000 2.092 89 R HA -0.081 4.258 4.340 -0.002 0.000 0.231 89 R C 2.350 178.631 176.300 -0.032 0.000 1.119 89 R CA 1.361 57.451 56.100 -0.017 0.000 0.970 89 R CB -0.290 29.999 30.300 -0.018 0.000 0.864 89 R HN 0.586 nan 8.270 nan 0.000 0.440 90 K N 1.240 121.621 120.400 -0.032 0.000 2.032 90 K HA -0.178 4.141 4.320 -0.002 0.000 0.209 90 K C 1.988 178.555 176.600 -0.055 0.000 1.048 90 K CA 1.506 57.778 56.287 -0.025 0.000 0.927 90 K CB -0.115 32.382 32.500 -0.005 0.000 0.712 90 K HN 0.061 nan 8.250 nan 0.000 0.441 91 I N 0.953 121.439 120.570 -0.141 0.000 2.179 91 I HA -0.288 3.880 4.170 -0.002 0.000 0.242 91 I C 2.462 178.477 176.117 -0.171 0.000 1.088 91 I CA 1.414 62.572 61.300 -0.236 0.000 1.357 91 I CB -0.309 37.356 38.000 -0.559 0.000 1.051 91 I HN 0.258 nan 8.210 nan 0.000 0.409 92 A N 0.447 123.130 122.820 -0.229 0.000 1.902 92 A HA -0.261 4.058 4.320 -0.002 0.000 0.217 92 A C 2.458 180.074 177.584 0.054 0.000 1.181 92 A CA 1.957 53.951 52.037 -0.073 0.000 0.623 92 A CB -0.662 18.323 19.000 -0.026 0.000 0.818 92 A HN 0.384 nan 8.150 nan 0.000 0.443 93 R N -0.475 120.037 120.500 0.022 0.000 2.066 93 R HA -0.072 4.267 4.340 -0.002 0.000 0.232 93 R C 1.888 178.217 176.300 0.048 0.000 1.131 93 R CA 1.818 57.940 56.100 0.035 0.000 0.955 93 R CB -0.311 30.000 30.300 0.018 0.000 0.851 93 R HN 0.315 nan 8.270 nan 0.000 0.432 94 V N 0.032 119.972 119.914 0.042 0.000 2.407 94 V HA -0.042 4.076 4.120 -0.002 0.000 0.245 94 V C 2.370 178.498 176.094 0.057 0.000 1.041 94 V CA 1.878 64.202 62.300 0.041 0.000 1.040 94 V CB -0.608 31.232 31.823 0.029 0.000 0.671 94 V HN 0.629 nan 8.190 nan 0.000 0.455 95 G N -0.744 108.124 108.800 0.113 0.000 2.394 95 G HA2 0.293 4.252 3.960 -0.002 0.000 0.215 95 G HA3 0.293 4.252 3.960 -0.002 0.000 0.215 95 G C 1.030 175.989 174.900 0.098 0.000 1.165 95 G CA 0.984 46.139 45.100 0.092 0.000 0.784 95 G HN 0.972 nan 8.290 nan 0.000 0.535 96 G N -0.466 108.469 108.800 0.225 0.000 2.641 96 G HA2 0.119 4.078 3.960 -0.002 0.000 0.254 96 G HA3 0.119 4.078 3.960 -0.002 0.000 0.254 96 G C 1.212 176.228 174.900 0.194 0.000 1.315 96 G CA 0.873 46.080 45.100 0.180 0.000 0.907 96 G HN 1.279 nan 8.290 nan 0.000 0.572 97 A N -0.670 122.224 122.820 0.123 0.000 2.119 97 A HA 0.055 4.374 4.320 -0.002 0.000 0.217 97 A C 2.046 179.660 177.584 0.050 0.000 1.153 97 A CA 1.939 54.039 52.037 0.105 0.000 0.692 97 A CB -0.492 18.554 19.000 0.076 0.000 0.799 97 A HN 0.731 nan 8.150 nan 0.000 0.458 98 N N -0.143 118.564 118.700 0.012 0.000 2.459 98 N HA -0.064 4.675 4.740 -0.002 0.000 0.181 98 N C 1.087 176.536 175.510 -0.102 0.000 1.046 98 N CA 0.906 53.936 53.050 -0.033 0.000 0.904 98 N CB 0.008 38.476 38.487 -0.032 0.000 0.964 98 N HN 0.497 nan 8.380 nan 0.000 0.444 99 N N -0.735 117.846 118.700 -0.197 0.000 2.317 99 N HA 0.104 4.842 4.740 -0.002 0.000 0.199 99 N C -0.826 174.355 175.510 -0.548 0.000 1.145 99 N CA 0.370 53.137 53.050 -0.472 0.000 0.882 99 N CB 0.827 38.853 38.487 -0.769 0.000 1.113 99 N HN -0.019 nan 8.380 nan 0.000 0.486 100 F N 1.031 121.021 119.950 0.066 0.000 2.551 100 F HA 0.321 4.847 4.527 -0.002 0.000 0.316 100 F C 0.816 176.661 175.800 0.075 0.000 1.089 100 F CA -1.389 56.669 58.000 0.096 0.000 0.915 100 F CB 1.347 40.435 39.000 0.146 0.000 1.186 100 F HN -0.210 nan 8.300 nan 0.000 0.456 101 S N 0.936 116.810 115.700 0.290 0.000 2.617 101 S HA 0.163 4.632 4.470 -0.002 0.000 0.259 101 S C 0.884 175.582 174.600 0.163 0.000 1.301 101 S CA -0.504 57.800 58.200 0.172 0.000 0.984 101 S CB 0.678 63.952 63.200 0.124 0.000 0.954 101 S HN 0.691 nan 8.310 nan 0.000 0.572 102 E N 0.908 121.170 120.200 0.103 0.000 2.110 102 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 102 E C 1.929 178.569 176.600 0.067 0.000 0.988 102 E CA 1.370 57.818 56.400 0.081 0.000 0.804 102 E CB -0.275 29.458 29.700 0.054 0.000 0.745 102 E HN 0.769 nan 8.360 nan 0.000 0.458 103 E N 1.229 121.461 120.200 0.054 0.000 2.051 103 E HA -0.207 4.142 4.350 -0.002 0.000 0.192 103 E C 2.234 178.851 176.600 0.029 0.000 0.991 103 E CA 1.000 57.416 56.400 0.027 0.000 0.799 103 E CB -0.106 29.596 29.700 0.003 0.000 0.748 103 E HN 0.296 nan 8.360 nan 0.000 0.449 104 Q N 0.477 120.313 119.800 0.060 0.000 2.084 104 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 104 Q C 2.383 178.408 176.000 0.041 0.000 0.978 104 Q CA 1.026 56.858 55.803 0.049 0.000 0.844 104 Q CB -0.117 28.745 28.738 0.207 0.000 0.898 104 Q HN 0.301 nan 8.270 nan 0.000 0.426 105 L N 0.312 121.585 121.223 0.083 0.000 2.046 105 L HA -0.255 4.083 4.340 -0.002 0.000 0.208 105 L C 2.635 179.534 176.870 0.048 0.000 1.077 105 L CA 1.389 56.271 54.840 0.071 0.000 0.747 105 L CB -0.323 41.802 42.059 0.109 0.000 0.896 105 L HN 0.291 nan 8.230 nan 0.000 0.432 106 Q N -0.574 119.249 119.800 0.038 0.000 2.119 106 Q HA -0.268 4.071 4.340 -0.002 0.000 0.201 106 Q C 2.141 178.132 176.000 -0.015 0.000 0.972 106 Q CA 1.706 57.516 55.803 0.011 0.000 0.847 106 Q CB -0.397 28.350 28.738 0.015 0.000 0.903 106 Q HN 0.532 nan 8.270 nan 0.000 0.433 107 Y N -0.418 119.775 120.300 -0.177 0.000 2.114 107 Y HA -0.095 4.454 4.550 -0.002 0.000 0.284 107 Y C 0.152 175.845 175.900 -0.346 0.000 1.143 107 Y CA 0.807 58.723 58.100 -0.306 0.000 1.135 107 Y CB -0.076 38.125 38.460 -0.432 0.000 0.980 107 Y HN 0.085 nan 8.280 nan 0.000 0.499 111 N N 1.780 120.348 118.700 -0.219 0.000 2.062 111 N HA -0.053 4.686 4.740 -0.002 0.000 0.191 111 N C 1.597 176.846 175.510 -0.436 0.000 1.042 111 N CA 1.278 54.185 53.050 -0.238 0.000 0.845 111 N CB -0.007 38.433 38.487 -0.078 0.000 1.024 111 N HN 0.050 nan 8.380 nan 0.000 0.424 112 L N 0.681 121.434 121.223 -0.783 0.000 1.989 112 L HA -0.123 4.215 4.340 -0.002 0.000 0.211 112 L C -0.848 175.521 176.870 -0.835 0.000 1.071 112 L CA 1.789 56.008 54.840 -1.035 0.000 0.749 112 L CB -1.182 40.096 42.059 -1.301 0.000 0.890 112 L HN 0.171 nan 8.230 nan 0.000 0.431 113 P HA -0.187 nan 4.420 nan 0.000 0.217 113 P C 1.276 178.447 177.300 -0.216 0.000 1.148 113 P CA 1.839 64.812 63.100 -0.210 0.000 0.828 113 P CB -0.074 31.554 31.700 -0.119 0.000 0.783 114 A N -0.423 122.253 122.820 -0.241 0.000 1.930 114 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 114 A C 2.195 179.670 177.584 -0.181 0.000 1.175 114 A CA 1.583 53.520 52.037 -0.167 0.000 0.627 114 A CB -1.163 17.756 19.000 -0.134 0.000 0.815 114 A HN 0.138 nan 8.150 nan 0.000 0.443 115 E N -0.823 119.198 120.200 -0.297 0.000 2.058 115 E HA -0.165 4.183 4.350 -0.002 0.000 0.194 115 E C 1.655 178.067 176.600 -0.314 0.000 0.997 115 E CA 1.469 57.700 56.400 -0.283 0.000 0.801 115 E CB -0.303 29.129 29.700 -0.447 0.000 0.746 115 E HN 0.760 nan 8.360 nan 0.000 0.450 116 F N 0.323 119.937 119.950 -0.559 0.000 2.171 116 F HA -0.182 4.344 4.527 -0.002 0.000 0.300 116 F C 2.410 177.927 175.800 -0.472 0.000 1.090 116 F CA 0.220 57.689 58.000 -0.885 0.000 1.293 116 F CB -0.106 38.459 39.000 -0.724 0.000 1.013 116 F HN 0.094 nan 8.300 nan 0.000 0.486 117 A N 0.305 123.078 122.820 -0.077 0.000 2.024 117 A HA -0.186 4.133 4.320 -0.002 0.000 0.220 117 A C 2.098 179.693 177.584 0.019 0.000 1.164 117 A CA 1.271 53.286 52.037 -0.037 0.000 0.643 117 A CB -0.424 18.549 19.000 -0.045 0.000 0.806 117 A HN 0.218 nan 8.150 nan 0.000 0.451 118 R N -1.460 119.081 120.500 0.068 0.000 2.240 118 R HA 0.044 4.383 4.340 -0.002 0.000 0.203 118 R C -0.415 176.029 176.300 0.239 0.000 1.011 118 R CA -0.056 56.123 56.100 0.132 0.000 1.007 118 R CB -0.521 29.854 30.300 0.124 0.000 0.911 118 R HN 0.510 nan 8.270 nan 0.000 0.468 119 Y N 2.322 122.629 120.300 0.012 0.000 2.620 119 Y HA -0.065 4.484 4.550 -0.002 0.000 0.330 119 Y C 1.438 177.339 175.900 0.000 0.000 1.186 119 Y CA -0.924 57.184 58.100 0.013 0.000 1.467 119 Y CB 0.083 38.544 38.460 0.002 0.000 1.262 119 Y HN 0.020 nan 8.280 nan 0.000 0.550 120 S N 1.872 117.633 115.700 0.103 0.000 2.580 120 S HA -0.029 4.440 4.470 -0.002 0.000 0.261 120 S C 1.161 175.802 174.600 0.069 0.000 1.366 120 S CA -0.222 58.013 58.200 0.059 0.000 0.996 120 S CB 0.601 63.813 63.200 0.019 0.000 0.902 120 S HN 0.770 nan 8.310 nan 0.000 0.566 121 E N 0.107 120.332 120.200 0.042 0.000 2.153 121 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 121 E C 2.170 178.793 176.600 0.039 0.000 0.988 121 E CA 1.283 57.703 56.400 0.035 0.000 0.811 121 E CB -0.129 29.582 29.700 0.019 0.000 0.746 121 E HN 0.819 nan 8.360 nan 0.000 0.466 122 Q N 0.529 120.348 119.800 0.032 0.000 2.123 122 Q HA -0.201 4.138 4.340 -0.002 0.000 0.199 122 Q C 2.031 178.059 176.000 0.045 0.000 0.966 122 Q CA 1.119 56.941 55.803 0.032 0.000 0.845 122 Q CB 0.141 28.890 28.738 0.018 0.000 0.907 122 Q HN 0.321 nan 8.270 nan 0.000 0.439 123 Q N -0.382 119.437 119.800 0.033 0.000 2.050 123 Q HA -0.151 4.187 4.340 -0.002 0.000 0.202 123 Q C 2.238 178.327 176.000 0.149 0.000 0.980 123 Q CA 1.825 57.636 55.803 0.013 0.000 0.840 123 Q CB -0.011 28.626 28.738 -0.168 0.000 0.898 123 Q HN 0.244 nan 8.270 nan 0.000 0.424 124 V N 0.313 120.342 119.914 0.191 0.000 2.255 124 V HA -0.303 3.815 4.120 -0.002 0.000 0.247 124 V C 2.337 178.517 176.094 0.145 0.000 1.051 124 V CA 2.073 64.471 62.300 0.163 0.000 1.018 124 V CB -0.729 31.122 31.823 0.047 0.000 0.641 124 V HN 0.365 nan 8.190 nan 0.000 0.445 125 S N -0.593 115.166 115.700 0.099 0.000 2.368 125 S HA -0.226 4.243 4.470 -0.002 0.000 0.225 125 S C 1.733 176.397 174.600 0.108 0.000 1.030 125 S CA 1.813 60.062 58.200 0.082 0.000 0.999 125 S CB -0.461 62.768 63.200 0.049 0.000 0.844 125 S HN 0.666 nan 8.310 nan 0.000 0.459 126 D N -0.330 120.140 120.400 0.117 0.000 2.144 126 D HA -0.080 4.558 4.640 -0.002 0.000 0.199 126 D C 1.544 177.945 176.300 0.168 0.000 0.984 126 D CA 1.089 55.159 54.000 0.116 0.000 0.834 126 D CB -0.504 40.351 40.800 0.091 0.000 0.955 126 D HN 0.608 nan 8.370 nan 0.000 0.465 127 Y N 1.182 121.536 120.300 0.091 0.000 2.145 127 Y HA -0.159 4.390 4.550 -0.003 0.000 0.286 127 Y C 2.180 178.142 175.900 0.104 0.000 1.145 127 Y CA 1.371 59.550 58.100 0.132 0.000 1.148 127 Y CB -0.196 38.396 38.460 0.221 0.000 0.981 127 Y HN -0.092 nan 8.280 nan 0.000 0.507 128 L N -0.486 120.927 121.223 0.316 0.000 2.056 128 L HA -0.208 4.131 4.340 -0.002 0.000 0.207 128 L C 2.785 179.728 176.870 0.123 0.000 1.078 128 L CA 1.097 56.056 54.840 0.199 0.000 0.749 128 L CB -0.992 41.156 42.059 0.148 0.000 0.901 128 L HN 0.337 nan 8.230 nan 0.000 0.433 129 A N 0.030 122.911 122.820 0.102 0.000 1.902 129 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 129 A C 2.278 179.899 177.584 0.062 0.000 1.181 129 A CA 1.504 53.584 52.037 0.071 0.000 0.623 129 A CB -0.659 18.375 19.000 0.057 0.000 0.818 129 A HN 0.357 nan 8.150 nan 0.000 0.443 130 L N 0.020 121.273 121.223 0.050 0.000 1.994 130 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 130 L C 2.164 179.058 176.870 0.040 0.000 1.071 130 L CA 1.876 56.733 54.840 0.028 0.000 0.745 130 L CB -0.428 41.631 42.059 -0.001 0.000 0.892 130 L HN 0.374 nan 8.230 nan 0.000 0.431 131 N N -0.031 118.687 118.700 0.030 0.000 2.223 131 N HA -0.170 4.569 4.740 -0.002 0.000 0.185 131 N C 1.770 177.431 175.510 0.252 0.000 1.016 131 N CA 1.362 54.494 53.050 0.136 0.000 0.863 131 N CB -0.220 38.311 38.487 0.073 0.000 0.983 131 N HN 0.518 nan 8.380 nan 0.000 0.429 132 A N 0.996 123.922 122.820 0.176 0.000 1.902 132 A HA -0.012 4.306 4.320 -0.002 0.000 0.217 132 A C 2.410 180.033 177.584 0.065 0.000 1.181 132 A CA 1.854 53.967 52.037 0.126 0.000 0.623 132 A CB -1.134 17.914 19.000 0.080 0.000 0.818 132 A HN 0.347 nan 8.150 nan 0.000 0.443 133 G N 0.007 108.844 108.800 0.061 0.000 2.446 133 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.217 133 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.217 133 G C 1.566 176.489 174.900 0.039 0.000 1.168 133 G CA 1.084 46.209 45.100 0.042 0.000 0.771 133 G HN 0.430 nan 8.290 nan 0.000 0.551 134 L N -0.167 121.092 121.223 0.060 0.000 1.990 134 L HA -0.134 4.205 4.340 -0.002 0.000 0.213 134 L C 2.870 179.741 176.870 0.001 0.000 1.072 134 L CA 1.195 56.068 54.840 0.056 0.000 0.755 134 L CB -0.705 41.421 42.059 0.112 0.000 0.889 134 L HN 0.179 nan 8.230 nan 0.000 0.432 135 V N -0.351 119.527 119.914 -0.061 0.000 2.548 135 V HA -0.014 4.105 4.120 -0.002 0.000 0.249 135 V C 1.713 177.754 176.094 -0.089 0.000 1.055 135 V CA 0.838 63.000 62.300 -0.230 0.000 1.065 135 V CB -0.251 31.126 31.823 -0.743 0.000 0.681 135 V HN 0.385 nan 8.190 nan 0.000 0.462 139 L N 1.935 123.131 121.223 -0.044 0.000 2.017 139 L HA 0.061 4.399 4.340 -0.002 0.000 0.208 139 L C 2.091 178.941 176.870 -0.034 0.000 1.073 139 L CA 2.307 57.117 54.840 -0.050 0.000 0.745 139 L CB -0.825 41.238 42.059 0.006 0.000 0.894 139 L HN 0.204 nan 8.230 nan 0.000 0.432 140 V N -2.584 117.320 119.914 -0.016 0.000 2.515 140 V HA -0.215 3.904 4.120 -0.002 0.000 0.250 140 V C 2.398 178.477 176.094 -0.024 0.000 1.058 140 V CA 1.826 64.115 62.300 -0.019 0.000 1.064 140 V CB -1.024 30.792 31.823 -0.011 0.000 0.675 140 V HN 0.467 nan 8.190 nan 0.000 0.461 141 L N 0.731 121.948 121.223 -0.010 0.000 2.056 141 L HA -0.003 4.336 4.340 -0.002 0.000 0.207 141 L C 3.061 179.931 176.870 -0.000 0.000 1.078 141 L CA 1.615 56.458 54.840 0.004 0.000 0.749 141 L CB -0.891 41.210 42.059 0.070 0.000 0.901 141 L HN 0.410 nan 8.230 nan 0.000 0.433 142 A N 0.125 122.938 122.820 -0.013 0.000 1.902 142 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 142 A C 2.263 179.824 177.584 -0.038 0.000 1.181 142 A CA 1.441 53.461 52.037 -0.028 0.000 0.623 142 A CB -0.693 18.273 19.000 -0.056 0.000 0.818 142 A HN 0.345 nan 8.150 nan 0.000 0.443 143 L N -0.854 120.339 121.223 -0.049 0.000 2.017 143 L HA -0.176 4.162 4.340 -0.002 0.000 0.208 143 L C 2.851 179.691 176.870 -0.051 0.000 1.073 143 L CA 1.845 56.647 54.840 -0.063 0.000 0.745 143 L CB -0.982 41.034 42.059 -0.072 0.000 0.894 143 L HN 0.354 nan 8.230 nan 0.000 0.432 144 T N -1.143 113.387 114.554 -0.039 0.000 2.684 144 T HA -0.267 4.082 4.350 -0.002 0.000 0.267 144 T C 1.502 176.193 174.700 -0.016 0.000 1.036 144 T CA 1.861 63.943 62.100 -0.031 0.000 1.148 144 T CB -0.369 68.470 68.868 -0.049 0.000 0.863 144 T HN 0.326 nan 8.240 nan 0.000 0.436 145 D N 0.883 121.276 120.400 -0.010 0.000 2.228 145 D HA -0.103 4.536 4.640 -0.002 0.000 0.203 145 D C 1.990 178.296 176.300 0.009 0.000 0.988 145 D CA 1.009 55.011 54.000 0.004 0.000 0.864 145 D CB -0.032 40.775 40.800 0.011 0.000 0.928 145 D HN 0.455 nan 8.370 nan 0.000 0.469 146 Q N -1.348 118.453 119.800 0.003 0.000 2.320 146 Q HA 0.237 4.575 4.340 -0.002 0.000 0.201 146 Q C 1.070 177.100 176.000 0.050 0.000 0.910 146 Q CA 0.423 56.237 55.803 0.019 0.000 0.946 146 Q CB 0.893 29.632 28.738 0.002 0.000 1.062 146 Q HN 0.345 nan 8.270 nan 0.000 0.503 147 G N 1.558 110.385 108.800 0.045 0.000 2.136 147 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.242 147 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.242 147 G C 0.011 174.956 174.900 0.074 0.000 0.989 147 G CA -0.166 44.992 45.100 0.098 0.000 0.682 147 G HN 0.320 nan 8.290 nan 0.000 0.522 148 I N 1.277 121.799 120.570 -0.079 0.000 2.354 148 I HA 0.571 4.740 4.170 -0.002 0.000 0.292 148 I C 1.200 177.230 176.117 -0.144 0.000 0.989 148 I CA -0.519 60.596 61.300 -0.307 0.000 1.188 148 I CB 1.644 39.416 38.000 -0.380 0.000 1.342 148 I HN 0.127 nan 8.210 nan 0.000 0.457 149 G N 3.783 112.524 108.800 -0.098 0.000 2.599 149 G HA2 0.621 4.580 3.960 -0.002 0.000 0.264 149 G HA3 0.621 4.580 3.960 -0.002 0.000 0.264 149 G C -0.529 174.429 174.900 0.098 0.000 1.200 149 G CA -0.155 44.973 45.100 0.047 0.000 0.896 149 G HN 0.722 nan 8.290 nan 0.000 0.536 150 S N -1.086 114.695 115.700 0.134 0.000 2.595 150 S HA 0.512 4.981 4.470 -0.002 0.000 0.270 150 S C -1.233 173.440 174.600 0.122 0.000 1.145 150 S CA -1.091 57.190 58.200 0.136 0.000 0.825 150 S CB 1.747 64.967 63.200 0.033 0.000 1.107 150 S HN 0.857 nan 8.310 nan 0.000 0.461 151 N N -0.059 118.712 118.700 0.120 0.000 2.264 151 N HA 0.503 5.242 4.740 -0.002 0.000 0.288 151 N C -1.652 173.882 175.510 0.040 0.000 1.094 151 N CA -0.722 52.368 53.050 0.067 0.000 0.817 151 N CB 1.545 40.071 38.487 0.065 0.000 1.604 151 N HN 0.676 nan 8.380 nan 0.000 0.473 152 I N 3.557 124.144 120.570 0.028 0.000 2.342 152 I HA 0.352 4.520 4.170 -0.002 0.000 0.291 152 I C -0.280 175.859 176.117 0.037 0.000 1.010 152 I CA -0.355 60.958 61.300 0.022 0.000 1.308 152 I CB 1.058 39.073 38.000 0.024 0.000 1.400 152 I HN 0.367 nan 8.210 nan 0.000 0.488 153 I N 6.888 127.481 120.570 0.039 0.000 2.436 153 I HA 0.152 4.320 4.170 -0.002 0.000 0.289 153 I C 0.146 176.388 176.117 0.208 0.000 1.010 153 I CA -0.329 61.022 61.300 0.084 0.000 1.098 153 I CB 2.209 40.228 38.000 0.031 0.000 1.266 153 I HN 0.515 nan 8.210 nan 0.000 0.434 154 L N 5.407 126.756 121.223 0.209 0.000 2.609 154 L HA 0.434 4.772 4.340 -0.002 0.000 0.230 154 L C 1.360 178.285 176.870 0.092 0.000 1.087 154 L CA 0.630 55.590 54.840 0.201 0.000 0.874 154 L CB 0.358 42.465 42.059 0.081 0.000 1.114 154 L HN 0.590 nan 8.230 nan 0.000 0.488 155 G N 0.704 109.595 108.800 0.151 0.000 2.865 155 G HA2 0.398 4.357 3.960 -0.002 0.000 0.292 155 G HA3 0.398 4.357 3.960 -0.002 0.000 0.292 155 G C -0.768 173.989 174.900 -0.238 0.000 0.800 155 G CA -0.030 45.123 45.100 0.087 0.000 1.838 155 G HN 0.254 nan 8.290 nan 0.000 0.535 156 F N -0.841 118.695 119.950 -0.690 0.000 2.686 156 F HA 0.545 5.071 4.527 -0.002 0.000 0.311 156 F C -1.215 174.207 175.800 -0.630 0.000 1.128 156 F CA -2.235 55.271 58.000 -0.825 0.000 0.946 156 F CB 1.434 40.220 39.000 -0.356 0.000 1.336 156 F HN 0.053 nan 8.300 nan 0.000 0.457 157 D N 1.823 122.047 120.400 -0.293 0.000 2.453 157 D HA 0.219 4.858 4.640 -0.002 0.000 0.223 157 D C 0.602 176.902 176.300 -0.001 0.000 1.183 157 D CA 0.051 54.012 54.000 -0.064 0.000 0.933 157 D CB 0.948 41.807 40.800 0.099 0.000 1.038 157 D HN 0.669 nan 8.370 nan 0.000 0.513 158 K N 0.682 120.976 120.400 -0.177 0.000 2.211 158 K HA -0.140 4.179 4.320 -0.002 0.000 0.204 158 K C 1.903 178.531 176.600 0.046 0.000 1.047 158 K CA 1.251 57.490 56.287 -0.078 0.000 0.935 158 K CB 0.093 32.466 32.500 -0.211 0.000 0.728 158 K HN 0.384 nan 8.250 nan 0.000 0.452 159 S N 0.698 116.420 115.700 0.037 0.000 2.474 159 S HA -0.072 4.397 4.470 -0.002 0.000 0.235 159 S C 1.457 176.108 174.600 0.083 0.000 0.997 159 S CA 0.838 59.073 58.200 0.058 0.000 0.949 159 S CB 0.035 63.262 63.200 0.046 0.000 0.766 159 S HN 0.225 nan 8.310 nan 0.000 0.517 160 K N 0.229 120.689 120.400 0.100 0.000 2.355 160 K HA 0.323 4.641 4.320 -0.002 0.000 0.198 160 K C 1.359 178.035 176.600 0.128 0.000 1.039 160 K CA 0.187 56.536 56.287 0.104 0.000 1.075 160 K CB 0.436 32.993 32.500 0.094 0.000 0.870 160 K HN 0.183 nan 8.250 nan 0.000 0.540 161 V N 2.095 122.107 119.914 0.163 0.000 2.358 161 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 161 V C 1.837 178.082 176.094 0.252 0.000 1.047 161 V CA 1.642 64.059 62.300 0.196 0.000 1.035 161 V CB -0.435 31.506 31.823 0.197 0.000 0.658 161 V HN 0.405 nan 8.190 nan 0.000 0.452 162 N N -0.013 118.850 118.700 0.272 0.000 2.120 162 N HA -0.235 4.504 4.740 -0.002 0.000 0.188 162 N C 1.963 177.550 175.510 0.128 0.000 1.024 162 N CA 1.800 54.993 53.050 0.239 0.000 0.852 162 N CB -0.061 38.552 38.487 0.211 0.000 1.003 162 N HN 0.680 nan 8.380 nan 0.000 0.424 163 E N 1.107 121.373 120.200 0.109 0.000 2.017 163 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 163 E C 2.019 178.658 176.600 0.065 0.000 0.997 163 E CA 1.081 57.525 56.400 0.074 0.000 0.804 163 E CB 0.089 29.830 29.700 0.069 0.000 0.757 163 E HN -0.017 nan 8.360 nan 0.000 0.448 164 V N 1.331 121.291 119.914 0.077 0.000 2.332 164 V HA -0.258 3.860 4.120 -0.002 0.000 0.248 164 V C 2.299 178.425 176.094 0.054 0.000 1.055 164 V CA 1.616 63.955 62.300 0.064 0.000 1.038 164 V CB -0.380 31.484 31.823 0.070 0.000 0.651 164 V HN 0.386 nan 8.190 nan 0.000 0.450 165 L N -0.739 120.528 121.223 0.073 0.000 2.592 165 L HA 0.185 4.523 4.340 -0.002 0.000 0.227 165 L C 0.573 177.442 176.870 -0.002 0.000 1.127 165 L CA 0.183 55.051 54.840 0.048 0.000 0.884 165 L CB -0.462 41.660 42.059 0.104 0.000 1.065 165 L HN 0.428 nan 8.230 nan 0.000 0.457 166 E N 1.264 121.467 120.200 0.006 0.000 2.246 166 E HA -0.193 4.155 4.350 -0.002 0.000 0.211 166 E C -0.491 176.069 176.600 -0.066 0.000 1.278 166 E CA 0.169 56.558 56.400 -0.017 0.000 0.694 166 E CB -1.043 28.646 29.700 -0.018 0.000 1.166 166 E HN 0.242 nan 8.360 nan 0.000 0.370 167 I N 1.240 121.759 120.570 -0.085 0.000 2.509 167 I HA 0.199 4.368 4.170 -0.002 0.000 0.293 167 I C 1.013 177.100 176.117 -0.049 0.000 1.020 167 I CA -0.825 60.361 61.300 -0.189 0.000 1.088 167 I CB 1.616 39.294 38.000 -0.536 0.000 1.267 167 I HN 0.010 nan 8.210 nan 0.000 0.430 168 E N 4.087 124.297 120.200 0.016 0.000 2.568 168 E HA -0.091 4.258 4.350 -0.002 0.000 0.262 168 E C 0.342 177.040 176.600 0.163 0.000 0.961 168 E CA 0.273 56.742 56.400 0.116 0.000 0.945 168 E CB 0.814 30.623 29.700 0.182 0.000 0.924 168 E HN 0.354 nan 8.360 nan 0.000 0.467 169 D N 2.235 122.695 120.400 0.100 0.000 2.309 169 D HA -0.161 4.478 4.640 -0.002 0.000 0.212 169 D C 1.743 178.068 176.300 0.042 0.000 0.968 169 D CA 0.624 54.678 54.000 0.090 0.000 0.882 169 D CB -0.029 40.803 40.800 0.054 0.000 0.918 169 D HN 0.446 nan 8.370 nan 0.000 0.503 170 R N -0.084 120.399 120.500 -0.029 0.000 2.139 170 R HA -0.135 4.204 4.340 -0.002 0.000 0.243 170 R C 0.083 176.146 176.300 -0.395 0.000 1.145 170 R CA 0.724 56.679 56.100 -0.242 0.000 0.976 170 R CB -0.144 29.944 30.300 -0.354 0.000 0.866 170 R HN 0.014 nan 8.270 nan 0.000 0.449 171 F N 1.940 121.919 119.950 0.049 0.000 2.405 171 F HA 0.291 4.816 4.527 -0.002 0.000 0.355 171 F C 0.281 176.282 175.800 0.336 0.000 1.121 171 F CA -0.839 57.250 58.000 0.147 0.000 1.112 171 F CB 1.148 40.158 39.000 0.016 0.000 1.126 171 F HN 0.008 nan 8.300 nan 0.000 0.481 172 R N 4.095 124.842 120.500 0.411 0.000 2.474 172 R HA 0.599 4.938 4.340 -0.002 0.000 0.295 172 R C -3.105 173.277 176.300 0.136 0.000 0.980 172 R CA -2.129 54.143 56.100 0.286 0.000 0.934 172 R CB 1.007 31.378 30.300 0.118 0.000 1.101 172 R HN 0.206 nan 8.270 nan 0.000 0.469 173 P HA 0.072 nan 4.420 nan 0.000 0.276 173 P C -0.583 176.629 177.300 -0.146 0.000 1.235 173 P CA -0.126 62.629 63.100 -0.575 0.000 0.772 173 P CB 1.352 32.807 31.700 -0.408 0.000 0.871 174 E N 2.171 122.295 120.200 -0.126 0.000 2.206 174 E HA 0.230 4.579 4.350 -0.002 0.000 0.195 174 E C 0.499 177.184 176.600 0.142 0.000 0.935 174 E CA 0.593 57.000 56.400 0.011 0.000 0.875 174 E CB 0.375 30.076 29.700 -0.000 0.000 0.841 174 E HN 0.451 nan 8.360 nan 0.000 0.477 175 L N 0.766 122.054 121.223 0.108 0.000 2.556 175 L HA 0.384 4.723 4.340 -0.002 0.000 0.257 175 L C -1.217 175.530 176.870 -0.206 0.000 0.955 175 L CA -0.534 54.366 54.840 0.100 0.000 0.850 175 L CB 2.309 44.379 42.059 0.017 0.000 1.398 175 L HN -0.124 nan 8.230 nan 0.000 0.412 176 L N 3.651 124.671 121.223 -0.339 0.000 2.307 176 L HA 0.562 4.901 4.340 -0.002 0.000 0.284 176 L C -0.739 176.026 176.870 -0.174 0.000 1.023 176 L CA -0.691 53.912 54.840 -0.395 0.000 0.810 176 L CB 1.885 43.579 42.059 -0.608 0.000 1.231 176 L HN 0.345 nan 8.230 nan 0.000 0.423 177 I N 2.315 122.810 120.570 -0.125 0.000 2.390 177 I HA 0.206 4.375 4.170 -0.002 0.000 0.283 177 I C 0.513 176.584 176.117 -0.076 0.000 1.016 177 I CA -0.295 60.968 61.300 -0.062 0.000 1.151 177 I CB 1.455 39.439 38.000 -0.027 0.000 1.293 177 I HN 0.583 nan 8.210 nan 0.000 0.458 178 T N 3.405 117.929 114.554 -0.050 0.000 2.913 178 T HA 0.582 4.930 4.350 -0.002 0.000 0.297 178 T C -0.014 174.611 174.700 -0.125 0.000 1.029 178 T CA -0.527 61.512 62.100 -0.101 0.000 1.104 178 T CB 1.826 70.699 68.868 0.007 0.000 0.964 178 T HN 0.283 nan 8.240 nan 0.000 0.532 179 V N 1.947 121.664 119.914 -0.328 0.000 2.577 179 V HA 0.879 4.998 4.120 -0.002 0.000 0.303 179 V C 0.502 176.290 176.094 -0.511 0.000 1.042 179 V CA -0.234 61.892 62.300 -0.289 0.000 0.872 179 V CB 1.366 33.068 31.823 -0.202 0.000 0.998 179 V HN 1.487 nan 8.190 nan 0.000 0.423 180 G N 2.668 111.265 108.800 -0.339 0.000 2.356 180 G HA2 0.470 4.429 3.960 -0.002 0.000 0.294 180 G HA3 0.470 4.429 3.960 -0.002 0.000 0.294 180 G C -2.082 172.834 174.900 0.026 0.000 1.423 180 G CA -0.712 44.233 45.100 -0.259 0.000 0.806 180 G HN 0.357 nan 8.290 nan 0.000 0.527 181 Y N 0.432 120.874 120.300 0.237 0.000 2.299 181 Y HA 0.500 5.048 4.550 -0.002 0.000 0.326 181 Y C 1.236 177.284 175.900 0.246 0.000 1.164 181 Y CA 0.029 58.249 58.100 0.199 0.000 1.234 181 Y CB 1.550 40.075 38.460 0.108 0.000 1.219 181 Y HN 0.361 nan 8.280 nan 0.000 0.497 182 T N 1.726 116.441 114.554 0.268 0.000 2.817 182 T HA 0.049 4.398 4.350 -0.002 0.000 0.293 182 T C 0.173 174.922 174.700 0.081 0.000 0.964 182 T CA -0.530 61.626 62.100 0.092 0.000 1.085 182 T CB 0.690 69.579 68.868 0.036 0.000 0.921 182 T HN 0.573 nan 8.240 nan 0.000 0.502 183 D N 2.243 122.665 120.400 0.037 0.000 2.358 183 D HA 0.094 4.733 4.640 -0.002 0.000 0.224 183 D C 0.095 176.395 176.300 -0.000 0.000 1.123 183 D CA -0.209 53.813 54.000 0.036 0.000 0.833 183 D CB 0.317 41.148 40.800 0.052 0.000 0.946 183 D HN 0.788 nan 8.370 nan 0.000 0.505 184 E N -0.841 119.350 120.200 -0.014 0.000 2.352 184 E HA 0.316 4.665 4.350 -0.002 0.000 0.280 184 E C -1.120 175.449 176.600 -0.051 0.000 0.930 184 E CA -1.266 55.115 56.400 -0.032 0.000 0.765 184 E CB 0.727 30.408 29.700 -0.031 0.000 1.219 184 E HN -0.226 nan 8.360 nan 0.000 0.434 185 K N 2.160 122.526 120.400 -0.057 0.000 2.447 185 K HA 0.283 4.601 4.320 -0.002 0.000 0.281 185 K C -0.808 175.707 176.600 -0.143 0.000 1.031 185 K CA 0.106 56.341 56.287 -0.088 0.000 1.019 185 K CB 0.222 32.683 32.500 -0.065 0.000 0.918 185 K HN 0.545 nan 8.250 nan 0.000 0.476 186 L N 1.925 122.984 121.223 -0.273 0.000 2.342 186 L HA 0.340 4.679 4.340 -0.002 0.000 0.271 186 L C 0.039 176.632 176.870 -0.461 0.000 1.008 186 L CA -0.963 53.660 54.840 -0.362 0.000 0.818 186 L CB 1.904 43.738 42.059 -0.374 0.000 1.296 186 L HN 0.579 nan 8.230 nan 0.000 0.427 187 E N 2.922 122.983 120.200 -0.232 0.000 2.277 187 E HA 0.331 4.680 4.350 -0.002 0.000 0.274 187 E C -2.257 174.338 176.600 -0.008 0.000 1.022 187 E CA -1.809 54.527 56.400 -0.107 0.000 0.853 187 E CB 0.849 30.528 29.700 -0.035 0.000 1.086 187 E HN 0.258 nan 8.360 nan 0.000 0.397 188 P HA -0.031 nan 4.420 nan 0.000 0.264 188 P C -0.200 177.160 177.300 0.100 0.000 1.193 188 P CA 0.091 63.285 63.100 0.157 0.000 0.763 188 P CB 0.357 32.118 31.700 0.101 0.000 0.810 189 S N 2.894 118.654 115.700 0.101 0.000 2.624 189 S HA 0.204 4.672 4.470 -0.002 0.000 0.263 189 S C -0.132 174.528 174.600 0.100 0.000 1.287 189 S CA -0.693 57.567 58.200 0.100 0.000 0.990 189 S CB 0.227 63.481 63.200 0.089 0.000 0.950 189 S HN 0.464 nan 8.310 nan 0.000 0.561 190 Y N 1.434 121.744 120.300 0.017 0.000 2.511 190 Y HA 0.366 4.914 4.550 -0.002 0.000 0.332 190 Y C 0.388 176.294 175.900 0.010 0.000 1.177 190 Y CA 0.004 58.111 58.100 0.012 0.000 1.422 190 Y CB 0.474 38.941 38.460 0.010 0.000 1.271 190 Y HN 0.507 nan 8.280 nan 0.000 0.550 191 R N 6.423 126.410 120.500 -0.855 0.000 2.621 191 R HA 0.359 4.698 4.340 -0.002 0.000 0.292 191 R C -1.091 174.625 176.300 -0.973 0.000 0.969 191 R CA -1.141 54.566 56.100 -0.656 0.000 0.887 191 R CB 1.593 31.706 30.300 -0.312 0.000 1.180 191 R HN 0.838 nan 8.270 nan 0.000 0.450 192 L N 4.018 124.943 121.223 -0.496 0.000 2.529 192 L HA 0.056 4.394 4.340 -0.002 0.000 0.287 192 L C -1.462 175.311 176.870 -0.162 0.000 1.241 192 L CA -1.017 53.702 54.840 -0.202 0.000 0.857 192 L CB -0.103 41.949 42.059 -0.012 0.000 1.113 192 L HN 0.259 nan 8.230 nan 0.000 0.504 193 P HA -0.057 nan 4.420 nan 0.000 0.265 193 P C 0.732 178.014 177.300 -0.030 0.000 1.193 193 P CA -0.060 63.017 63.100 -0.039 0.000 0.765 193 P CB 0.936 32.641 31.700 0.009 0.000 0.823 194 V N 2.780 122.675 119.914 -0.032 0.000 2.324 194 V HA -0.255 3.864 4.120 -0.002 0.000 0.250 194 V C 1.535 177.624 176.094 -0.008 0.000 1.060 194 V CA 2.236 64.523 62.300 -0.022 0.000 1.042 194 V CB -0.799 31.012 31.823 -0.019 0.000 0.650 194 V HN 0.498 nan 8.190 nan 0.000 0.450 195 D N -0.539 119.860 120.400 -0.002 0.000 2.263 195 D HA -0.189 4.450 4.640 -0.002 0.000 0.208 195 D C 2.026 178.331 176.300 0.008 0.000 0.971 195 D CA 1.332 55.334 54.000 0.004 0.000 0.867 195 D CB -0.089 40.714 40.800 0.006 0.000 0.929 195 D HN 0.580 nan 8.370 nan 0.000 0.492 196 E N 0.876 121.082 120.200 0.010 0.000 2.268 196 E HA -0.101 4.248 4.350 -0.002 0.000 0.195 196 E C 1.909 178.517 176.600 0.014 0.000 0.995 196 E CA 0.555 56.964 56.400 0.016 0.000 0.836 196 E CB -0.088 29.628 29.700 0.026 0.000 0.763 196 E HN 0.546 nan 8.360 nan 0.000 0.491 197 I N -2.853 117.721 120.570 0.007 0.000 4.081 197 I HA 0.367 4.536 4.170 -0.002 0.000 0.333 197 I C 0.016 176.136 176.117 0.006 0.000 1.413 197 I CA -0.385 60.920 61.300 0.007 0.000 1.110 197 I CB 0.478 38.480 38.000 0.003 0.000 1.082 197 I HN -0.193 nan 8.210 nan 0.000 0.402 198 I N 1.819 122.392 120.570 0.006 0.000 2.392 198 I HA 0.421 4.590 4.170 -0.002 0.000 0.295 198 I C -0.440 175.681 176.117 0.007 0.000 0.985 198 I CA -0.296 61.008 61.300 0.006 0.000 1.221 198 I CB 1.854 39.857 38.000 0.005 0.000 1.366 198 I HN 0.106 nan 8.210 nan 0.000 0.467 199 E N 5.539 125.743 120.200 0.007 0.000 2.266 199 E HA 0.419 4.768 4.350 -0.002 0.000 0.268 199 E C -1.374 175.230 176.600 0.006 0.000 0.879 199 E CA -0.742 55.662 56.400 0.007 0.000 0.762 199 E CB 1.664 31.368 29.700 0.007 0.000 1.199 199 E HN 0.305 nan 8.360 nan 0.000 0.422 200 K N 3.590 123.993 120.400 0.006 0.000 2.235 200 K HA 0.569 4.888 4.320 -0.002 0.000 0.266 200 K C -0.336 176.267 176.600 0.005 0.000 0.980 200 K CA -0.979 55.312 56.287 0.005 0.000 0.849 200 K CB 1.406 33.909 32.500 0.005 0.000 1.098 200 K HN 0.295 nan 8.250 nan 0.000 0.445 201 R N 0.000 120.503 120.500 0.005 0.000 2.786 201 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 201 R CA 0.000 56.103 56.100 0.004 0.000 0.921 201 R CB 0.000 30.303 30.300 0.004 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535