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 1wv4_1_B DATA FIRST_RESID 17 DATA SEQUENCE YTKGGLRRRD LPADPLTLFE RWLSQACEAK LADPTAMVVA TVDEHGQPYQ DATA SEQUENCE RIVLLKHYDE KGMVFYTNLG SRKAHQIENN PRVSLLFPWH TLERQVMVIG DATA SEQUENCE KAERLSTLEV MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXS FWGGFRVSLE QIEFWQGGEH RLHDRFLYQR ENDAWKIDRL DATA SEQUENCE AP 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 17 Y HA 0.000 nan 4.550 nan 0.000 0.201 17 Y C 0.000 175.883 175.900 -0.028 0.000 1.272 17 Y CA 0.000 58.088 58.100 -0.020 0.000 1.940 17 Y CB 0.000 38.448 38.460 -0.021 0.000 1.050 18 T N 1.423 115.906 114.554 -0.118 0.000 1.601 18 T HA -0.170 4.180 4.350 -0.000 0.000 0.600 18 T C -0.483 174.173 174.700 -0.074 0.000 0.969 18 T CA 1.381 63.426 62.100 -0.092 0.000 3.059 18 T CB 0.062 68.909 68.868 -0.034 0.000 1.788 18 T HN 0.551 nan 8.240 nan 0.000 0.385 19 K N 0.028 120.382 120.400 -0.078 0.000 2.561 19 K HA 0.602 4.922 4.320 -0.000 0.000 0.254 19 K C -0.366 176.201 176.600 -0.054 0.000 0.942 19 K CA -0.389 55.858 56.287 -0.067 0.000 0.818 19 K CB 2.578 35.015 32.500 -0.105 0.000 1.306 19 K HN 0.969 nan 8.250 nan 0.000 0.435 20 G N 0.633 109.415 108.800 -0.030 0.000 2.739 20 G HA2 0.651 4.610 3.960 -0.000 0.000 0.292 20 G HA3 0.651 4.610 3.960 -0.000 0.000 0.292 20 G C -0.659 174.239 174.900 -0.004 0.000 1.444 20 G CA -0.356 44.730 45.100 -0.023 0.000 1.144 20 G HN 0.849 nan 8.290 nan 0.000 0.550 21 G N -0.349 108.457 108.800 0.010 0.000 3.220 21 G HA2 0.369 4.329 3.960 -0.000 0.000 0.636 21 G HA3 0.369 4.329 3.960 -0.000 0.000 0.636 21 G C -1.271 173.681 174.900 0.086 0.000 1.226 21 G CA -0.371 44.748 45.100 0.033 0.000 1.177 21 G HN 1.614 nan 8.290 nan 0.000 0.527 22 L N 3.818 125.122 121.223 0.134 0.000 2.454 22 L HA 0.729 5.069 4.340 -0.000 0.000 0.258 22 L C 0.550 177.591 176.870 0.285 0.000 1.025 22 L CA -0.794 54.174 54.840 0.214 0.000 0.901 22 L CB 0.583 42.854 42.059 0.352 0.000 1.210 22 L HN 0.738 nan 8.230 nan 0.000 0.457 23 R N 1.974 122.547 120.500 0.122 0.000 2.720 23 R HA 0.566 4.906 4.340 -0.000 0.000 0.272 23 R C 0.508 176.737 176.300 -0.118 0.000 0.991 23 R CA -0.833 55.343 56.100 0.126 0.000 1.010 23 R CB 0.975 31.312 30.300 0.063 0.000 1.141 23 R HN 0.409 nan 8.270 nan 0.000 0.494 24 R N 0.560 120.990 120.500 -0.116 0.000 2.174 24 R HA -0.198 4.142 4.340 -0.000 0.000 0.253 24 R C 1.816 177.958 176.300 -0.263 0.000 1.165 24 R CA 2.369 58.257 56.100 -0.353 0.000 0.984 24 R CB -0.234 30.014 30.300 -0.086 0.000 0.873 24 R HN 0.654 nan 8.270 nan 0.000 0.456 25 R N -0.167 120.246 120.500 -0.145 0.000 2.313 25 R HA 0.004 4.344 4.340 -0.000 0.000 0.199 25 R C 0.042 176.274 176.300 -0.114 0.000 0.958 25 R CA 0.875 56.910 56.100 -0.108 0.000 1.047 25 R CB 0.251 30.516 30.300 -0.059 0.000 0.955 25 R HN 0.150 nan 8.270 nan 0.000 0.481 26 D N 0.444 120.750 120.400 -0.156 0.000 2.433 26 D HA 0.074 4.713 4.640 -0.000 0.000 0.211 26 D C -0.284 175.898 176.300 -0.195 0.000 1.114 26 D CA -0.181 53.738 54.000 -0.135 0.000 0.837 26 D CB 0.452 41.191 40.800 -0.102 0.000 0.984 26 D HN 0.071 nan 8.370 nan 0.000 0.505 27 L N 4.089 125.151 121.223 -0.268 0.000 2.418 27 L HA 0.176 4.515 4.340 -0.000 0.000 0.274 27 L C -1.613 175.150 176.870 -0.178 0.000 1.135 27 L CA -0.978 53.685 54.840 -0.295 0.000 0.870 27 L CB 0.052 41.859 42.059 -0.420 0.000 1.154 27 L HN -0.095 nan 8.230 nan 0.000 0.462 28 P HA 0.231 nan 4.420 nan 0.000 0.278 28 P C -0.050 177.234 177.300 -0.027 0.000 1.258 28 P CA -0.537 62.501 63.100 -0.104 0.000 0.811 28 P CB 1.088 32.701 31.700 -0.145 0.000 1.063 29 A N 0.345 123.164 122.820 -0.002 0.000 1.929 29 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 29 A C 0.941 178.571 177.584 0.077 0.000 1.176 29 A CA 1.298 53.376 52.037 0.068 0.000 0.628 29 A CB -0.744 18.299 19.000 0.071 0.000 0.816 29 A HN 0.602 nan 8.150 nan 0.000 0.444 30 D N -0.978 119.408 120.400 -0.024 0.000 2.329 30 D HA 0.297 4.937 4.640 -0.000 0.000 0.232 30 D C -1.582 174.490 176.300 -0.379 0.000 1.088 30 D CA -2.411 51.515 54.000 -0.124 0.000 0.835 30 D CB 1.528 42.325 40.800 -0.004 0.000 1.078 30 D HN 0.007 nan 8.370 nan 0.000 0.495 31 P HA -0.164 nan 4.420 nan 0.000 0.216 31 P C 1.734 178.757 177.300 -0.461 0.000 1.150 31 P CA 0.817 63.248 63.100 -1.115 0.000 0.837 31 P CB 0.354 30.989 31.700 -1.775 0.000 0.786 32 L N -0.778 120.277 121.223 -0.280 0.000 2.263 32 L HA -0.134 4.206 4.340 -0.000 0.000 0.216 32 L C 2.399 179.298 176.870 0.049 0.000 1.111 32 L CA 1.630 56.460 54.840 -0.017 0.000 0.773 32 L CB -1.529 40.608 42.059 0.130 0.000 0.906 32 L HN 0.064 nan 8.230 nan 0.000 0.439 33 T N -0.088 114.421 114.554 -0.076 0.000 2.857 33 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 33 T C 1.770 176.391 174.700 -0.132 0.000 1.048 33 T CA 0.820 62.882 62.100 -0.063 0.000 1.139 33 T CB -0.053 68.763 68.868 -0.087 0.000 0.874 33 T HN 0.128 nan 8.240 nan 0.000 0.455 34 L N 0.513 121.563 121.223 -0.288 0.000 2.240 34 L HA 0.307 4.647 4.340 -0.000 0.000 0.211 34 L C 1.776 178.468 176.870 -0.296 0.000 1.106 34 L CA 1.092 55.642 54.840 -0.484 0.000 0.793 34 L CB -0.731 40.703 42.059 -1.042 0.000 0.927 34 L HN 0.251 nan 8.230 nan 0.000 0.446 35 F N 0.317 120.170 119.950 -0.161 0.000 2.113 35 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 35 F C 2.454 178.249 175.800 -0.007 0.000 1.103 35 F CA 1.737 59.717 58.000 -0.032 0.000 1.248 35 F CB 0.003 38.872 39.000 -0.219 0.000 0.999 35 F HN 0.174 nan 8.300 nan 0.000 0.475 36 E N 0.807 120.994 120.200 -0.023 0.000 2.118 36 E HA -0.236 4.113 4.350 -0.000 0.000 0.195 36 E C 2.321 178.868 176.600 -0.088 0.000 0.992 36 E CA 1.471 57.863 56.400 -0.013 0.000 0.804 36 E CB -0.373 29.434 29.700 0.178 0.000 0.741 36 E HN 0.363 nan 8.360 nan 0.000 0.458 37 R N -1.212 119.256 120.500 -0.055 0.000 2.081 37 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 37 R C 1.883 178.232 176.300 0.083 0.000 1.131 37 R CA 1.661 57.765 56.100 0.006 0.000 0.960 37 R CB -0.324 29.987 30.300 0.018 0.000 0.856 37 R HN 0.279 nan 8.270 nan 0.000 0.436 38 W N 0.067 121.211 121.300 -0.260 0.000 2.418 38 W HA -0.069 4.591 4.660 -0.000 0.000 0.292 38 W C 1.830 177.861 176.519 -0.813 0.000 1.213 38 W CA 0.254 57.361 57.345 -0.397 0.000 1.283 38 W CB -0.878 28.522 29.460 -0.101 0.000 1.119 38 W HN 0.126 nan 8.180 nan 0.000 0.542 39 L N 0.133 121.000 121.223 -0.593 0.000 2.141 39 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 39 L C 2.242 178.886 176.870 -0.377 0.000 1.094 39 L CA 1.971 56.429 54.840 -0.636 0.000 0.763 39 L CB -0.997 40.741 42.059 -0.535 0.000 0.908 39 L HN -0.245 nan 8.230 nan 0.000 0.437 40 S N -0.635 114.923 115.700 -0.237 0.000 2.345 40 S HA -0.205 4.265 4.470 -0.000 0.000 0.220 40 S C 1.789 176.278 174.600 -0.186 0.000 1.031 40 S CA 1.441 59.554 58.200 -0.145 0.000 0.996 40 S CB -0.304 62.848 63.200 -0.080 0.000 0.882 40 S HN 0.572 nan 8.310 nan 0.000 0.445 41 Q N 1.039 120.712 119.800 -0.212 0.000 2.112 41 Q HA -0.158 4.182 4.340 -0.000 0.000 0.206 41 Q C 2.484 178.300 176.000 -0.306 0.000 0.987 41 Q CA 1.507 57.176 55.803 -0.224 0.000 0.858 41 Q CB -0.467 28.134 28.738 -0.228 0.000 0.905 41 Q HN 0.591 nan 8.270 nan 0.000 0.420 42 A N 0.689 123.208 122.820 -0.502 0.000 1.883 42 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 42 A C 2.364 179.774 177.584 -0.290 0.000 1.186 42 A CA 1.593 53.294 52.037 -0.559 0.000 0.624 42 A CB -1.282 17.094 19.000 -1.040 0.000 0.822 42 A HN 0.628 nan 8.150 nan 0.000 0.444 43 C N -0.523 118.648 119.300 -0.216 0.000 2.440 43 C HA -0.029 4.431 4.460 -0.000 0.000 0.278 43 C C 2.433 177.381 174.990 -0.070 0.000 1.295 43 C CA 1.401 60.361 59.018 -0.097 0.000 1.738 43 C CB -1.318 26.388 27.740 -0.057 0.000 1.987 43 C HN 0.696 nan 8.230 nan 0.000 0.492 44 E N 1.092 121.241 120.200 -0.086 0.000 2.017 44 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 44 E C 1.522 178.107 176.600 -0.025 0.000 0.997 44 E CA 1.236 57.609 56.400 -0.046 0.000 0.804 44 E CB -0.258 29.413 29.700 -0.048 0.000 0.757 44 E HN 0.771 nan 8.360 nan 0.000 0.448 45 A N 1.182 123.971 122.820 -0.052 0.000 2.364 45 A HA -0.039 4.281 4.320 -0.000 0.000 0.258 45 A C 1.224 178.797 177.584 -0.017 0.000 1.131 45 A CA 0.546 52.572 52.037 -0.019 0.000 0.800 45 A CB 0.097 19.033 19.000 -0.106 0.000 1.086 45 A HN 0.268 nan 8.150 nan 0.000 0.508 46 K N -0.500 119.905 120.400 0.007 0.000 1.969 46 K HA -0.040 4.280 4.320 -0.000 0.000 0.216 46 K C 0.037 176.629 176.600 -0.013 0.000 1.048 46 K CA 1.112 57.407 56.287 0.012 0.000 0.948 46 K CB -0.740 31.779 32.500 0.031 0.000 0.726 46 K HN 0.384 nan 8.250 nan 0.000 0.442 47 L N 1.748 122.949 121.223 -0.036 0.000 4.301 47 L HA -0.215 4.124 4.340 -0.000 0.000 0.563 47 L C -0.075 176.803 176.870 0.014 0.000 1.000 47 L CA 0.817 55.639 54.840 -0.030 0.000 0.787 47 L CB -1.429 40.574 42.059 -0.093 0.000 0.567 47 L HN 0.632 nan 8.230 nan 0.000 1.010 48 A N 4.438 127.279 122.820 0.035 0.000 2.366 48 A HA 0.435 4.755 4.320 -0.000 0.000 0.272 48 A C 0.776 178.408 177.584 0.081 0.000 1.135 48 A CA -0.096 51.972 52.037 0.052 0.000 0.804 48 A CB 0.311 19.339 19.000 0.048 0.000 1.064 48 A HN 0.822 nan 8.150 nan 0.000 0.499 49 D N 1.716 122.172 120.400 0.093 0.000 2.778 49 D HA -0.116 4.524 4.640 -0.000 0.000 0.246 49 D C -1.924 174.494 176.300 0.198 0.000 1.107 49 D CA 0.862 54.939 54.000 0.128 0.000 0.732 49 D CB -1.243 39.622 40.800 0.109 0.000 1.055 49 D HN 0.402 nan 8.370 nan 0.000 0.429 50 P HA -0.187 nan 4.420 nan 0.000 0.216 50 P C 1.499 179.100 177.300 0.501 0.000 1.150 50 P CA 2.000 65.265 63.100 0.274 0.000 0.843 50 P CB 0.043 31.798 31.700 0.092 0.000 0.787 51 T N -4.320 110.462 114.554 0.380 0.000 3.129 51 T HA 0.369 4.719 4.350 -0.000 0.000 0.251 51 T C 0.861 175.763 174.700 0.336 0.000 1.117 51 T CA -0.154 62.211 62.100 0.441 0.000 1.034 51 T CB -0.668 68.407 68.868 0.344 0.000 0.968 51 T HN 0.047 nan 8.240 nan 0.000 0.526 52 A N 2.813 125.771 122.820 0.230 0.000 2.488 52 A HA 0.628 4.948 4.320 -0.000 0.000 0.249 52 A C 0.292 177.808 177.584 -0.112 0.000 1.083 52 A CA -0.580 51.498 52.037 0.068 0.000 0.768 52 A CB -0.370 18.665 19.000 0.058 0.000 1.017 52 A HN 0.784 nan 8.150 nan 0.000 0.496 53 M N 1.656 121.079 119.600 -0.296 0.000 2.501 53 M HA 0.661 5.140 4.480 -0.000 0.000 0.293 53 M C -1.510 174.519 176.300 -0.452 0.000 1.192 53 M CA -0.837 54.084 55.300 -0.632 0.000 0.886 53 M CB 1.977 33.920 32.600 -1.096 0.000 1.710 53 M HN 0.138 nan 8.290 nan 0.000 0.457 54 V N 2.743 122.400 119.914 -0.428 0.000 2.385 54 V HA 0.372 4.492 4.120 -0.000 0.000 0.269 54 V C -0.305 175.594 176.094 -0.326 0.000 1.043 54 V CA -0.671 61.445 62.300 -0.307 0.000 0.906 54 V CB 1.200 32.883 31.823 -0.232 0.000 0.995 54 V HN 0.685 nan 8.190 nan 0.000 0.467 55 V N 6.106 125.826 119.914 -0.324 0.000 2.407 55 V HA 0.857 4.977 4.120 -0.000 0.000 0.278 55 V C 0.418 176.397 176.094 -0.192 0.000 1.037 55 V CA -0.198 61.918 62.300 -0.306 0.000 0.900 55 V CB 1.319 32.868 31.823 -0.457 0.000 0.983 55 V HN 1.003 nan 8.190 nan 0.000 0.459 56 A N 5.157 127.889 122.820 -0.146 0.000 2.312 56 A HA 0.915 5.235 4.320 -0.000 0.000 0.326 56 A C 0.221 177.765 177.584 -0.066 0.000 1.172 56 A CA 0.090 52.074 52.037 -0.089 0.000 0.821 56 A CB 1.271 20.221 19.000 -0.084 0.000 1.166 56 A HN 1.263 nan 8.150 nan 0.000 0.493 57 T N -1.795 112.747 114.554 -0.020 0.000 2.864 57 T HA 0.757 5.107 4.350 -0.000 0.000 0.289 57 T C -0.828 173.895 174.700 0.039 0.000 1.082 57 T CA -0.700 61.387 62.100 -0.023 0.000 1.009 57 T CB 1.262 70.095 68.868 -0.058 0.000 1.234 57 T HN 0.876 nan 8.240 nan 0.000 0.526 58 V N 2.028 121.957 119.914 0.026 0.000 2.686 58 V HA 0.518 4.638 4.120 -0.000 0.000 0.306 58 V C -0.657 175.463 176.094 0.043 0.000 1.065 58 V CA -1.028 61.312 62.300 0.065 0.000 0.894 58 V CB 1.664 33.501 31.823 0.024 0.000 1.004 58 V HN 1.179 nan 8.190 nan 0.000 0.424 59 D N 2.177 122.634 120.400 0.096 0.000 2.478 59 D HA 0.144 4.784 4.640 -0.000 0.000 0.269 59 D C 1.080 177.342 176.300 -0.064 0.000 1.232 59 D CA -0.340 53.657 54.000 -0.005 0.000 1.059 59 D CB 0.620 41.435 40.800 0.025 0.000 1.104 59 D HN 0.725 nan 8.370 nan 0.000 0.566 60 E N -1.326 118.758 120.200 -0.194 0.000 2.333 60 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 60 E C 1.035 177.469 176.600 -0.275 0.000 1.007 60 E CA 1.040 57.286 56.400 -0.256 0.000 0.845 60 E CB -0.462 29.050 29.700 -0.313 0.000 0.766 60 E HN 0.449 nan 8.360 nan 0.000 0.507 61 H N -0.177 118.916 119.070 0.039 0.000 2.563 61 H HA 0.204 4.759 4.556 -0.000 0.000 0.264 61 H C 1.464 176.808 175.328 0.027 0.000 0.957 61 H CA 0.822 56.889 56.048 0.033 0.000 1.173 61 H CB 1.179 30.967 29.762 0.042 0.000 1.420 61 H HN 0.463 nan 8.280 nan 0.000 0.551 62 G N 1.129 109.991 108.800 0.103 0.000 2.148 62 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.203 62 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.203 62 G C 0.153 175.094 174.900 0.068 0.000 0.993 62 G CA 0.069 45.209 45.100 0.066 0.000 0.661 62 G HN 0.383 nan 8.290 nan 0.000 0.518 63 Q N 1.696 121.566 119.800 0.117 0.000 2.279 63 Q HA 0.571 4.911 4.340 -0.000 0.000 0.256 63 Q C -2.042 174.007 176.000 0.082 0.000 0.937 63 Q CA -2.134 53.712 55.803 0.071 0.000 0.933 63 Q CB 1.518 30.320 28.738 0.106 0.000 1.189 63 Q HN 0.324 nan 8.270 nan 0.000 0.417 64 P HA 0.172 nan 4.420 nan 0.000 0.279 64 P C -1.372 175.884 177.300 -0.073 0.000 1.252 64 P CA -0.215 62.889 63.100 0.006 0.000 0.811 64 P CB 0.811 32.484 31.700 -0.045 0.000 1.035 65 Y N -0.612 119.658 120.300 -0.050 0.000 2.524 65 Y HA 0.379 4.929 4.550 -0.000 0.000 0.347 65 Y C 0.465 176.321 175.900 -0.073 0.000 1.005 65 Y CA -0.390 57.679 58.100 -0.051 0.000 1.025 65 Y CB 2.660 41.095 38.460 -0.043 0.000 1.275 65 Y HN 0.296 nan 8.280 nan 0.000 0.460 66 Q N 3.605 123.440 119.800 0.058 0.000 2.394 66 Q HA 0.745 5.085 4.340 -0.000 0.000 0.273 66 Q C -1.186 174.802 176.000 -0.021 0.000 1.089 66 Q CA -1.382 54.410 55.803 -0.018 0.000 0.812 66 Q CB 3.271 31.972 28.738 -0.062 0.000 1.353 66 Q HN 0.651 nan 8.270 nan 0.000 0.438 67 R N 1.322 121.779 120.500 -0.072 0.000 2.728 67 R HA 0.374 4.714 4.340 -0.000 0.000 0.259 67 R C -1.871 174.349 176.300 -0.134 0.000 1.057 67 R CA -0.555 55.500 56.100 -0.074 0.000 0.908 67 R CB 0.195 30.469 30.300 -0.044 0.000 1.259 67 R HN 0.658 nan 8.270 nan 0.000 0.472 68 I N 2.073 122.578 120.570 -0.109 0.000 2.519 68 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 68 I C 0.481 176.515 176.117 -0.138 0.000 1.047 68 I CA -0.606 60.613 61.300 -0.135 0.000 1.381 68 I CB 1.531 39.485 38.000 -0.076 0.000 1.417 68 I HN 0.549 nan 8.210 nan 0.000 0.540 69 V N 4.394 124.187 119.914 -0.200 0.000 3.147 69 V HA 0.533 4.652 4.120 -0.000 0.000 0.306 69 V C -0.902 175.140 176.094 -0.086 0.000 1.209 69 V CA -1.033 61.173 62.300 -0.157 0.000 1.023 69 V CB 1.971 33.548 31.823 -0.410 0.000 1.059 69 V HN 0.492 nan 8.190 nan 0.000 0.435 70 L N 2.854 124.119 121.223 0.069 0.000 2.292 70 L HA 0.479 4.818 4.340 -0.000 0.000 0.284 70 L C -0.128 176.870 176.870 0.213 0.000 1.065 70 L CA -0.717 54.211 54.840 0.147 0.000 0.806 70 L CB 1.504 43.683 42.059 0.200 0.000 1.175 70 L HN 0.712 nan 8.230 nan 0.000 0.431 71 L N 4.750 126.122 121.223 0.249 0.000 2.500 71 L HA 0.062 4.401 4.340 -0.000 0.000 0.272 71 L C 0.931 178.004 176.870 0.338 0.000 1.149 71 L CA 0.689 55.725 54.840 0.327 0.000 0.897 71 L CB 0.095 42.435 42.059 0.468 0.000 1.178 71 L HN 0.495 nan 8.230 nan 0.000 0.473 72 K N 2.900 123.490 120.400 0.317 0.000 2.276 72 K HA 0.145 4.465 4.320 -0.000 0.000 0.198 72 K C -0.028 176.794 176.600 0.369 0.000 1.052 72 K CA 0.462 56.957 56.287 0.347 0.000 0.984 72 K CB 0.042 32.798 32.500 0.427 0.000 0.836 72 K HN 0.822 nan 8.250 nan 0.000 0.490 73 H N -1.236 117.968 119.070 0.223 0.000 3.017 73 H HA 0.407 4.962 4.556 -0.000 0.000 0.346 73 H C -1.846 173.632 175.328 0.251 0.000 1.286 73 H CA -1.104 55.051 56.048 0.177 0.000 1.120 73 H CB 1.387 31.215 29.762 0.109 0.000 1.860 73 H HN -0.031 nan 8.280 nan 0.000 0.542 74 Y N 1.313 121.218 120.300 -0.659 0.000 2.465 74 Y HA 0.501 5.051 4.550 -0.000 0.000 0.323 74 Y C -2.234 173.445 175.900 -0.369 0.000 1.191 74 Y CA -0.831 57.071 58.100 -0.330 0.000 1.082 74 Y CB 0.762 39.135 38.460 -0.145 0.000 1.334 74 Y HN 0.888 nan 8.280 nan 0.000 0.449 75 D N 1.038 121.425 120.400 -0.021 0.000 2.759 75 D HA 0.282 4.921 4.640 -0.000 0.000 0.321 75 D C 0.137 176.518 176.300 0.135 0.000 1.267 75 D CA -0.578 53.434 54.000 0.021 0.000 0.933 75 D CB 0.647 41.465 40.800 0.029 0.000 1.431 75 D HN 0.444 nan 8.370 nan 0.000 0.504 76 E N -0.158 120.120 120.200 0.130 0.000 2.273 76 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 76 E C 1.027 177.707 176.600 0.133 0.000 1.002 76 E CA 1.415 57.909 56.400 0.157 0.000 0.828 76 E CB -0.401 29.385 29.700 0.142 0.000 0.747 76 E HN 0.470 nan 8.360 nan 0.000 0.491 77 K N -0.023 120.442 120.400 0.108 0.000 2.426 77 K HA 0.284 4.604 4.320 -0.000 0.000 0.193 77 K C 0.740 177.391 176.600 0.085 0.000 1.028 77 K CA 0.447 56.784 56.287 0.083 0.000 1.047 77 K CB 0.602 33.144 32.500 0.070 0.000 0.821 77 K HN 0.194 nan 8.250 nan 0.000 0.513 78 G N 0.641 109.503 108.800 0.104 0.000 2.369 78 G HA2 0.049 4.009 3.960 -0.000 0.000 0.295 78 G HA3 0.049 4.009 3.960 -0.000 0.000 0.295 78 G C -1.582 173.381 174.900 0.104 0.000 1.298 78 G CA -1.086 44.068 45.100 0.090 0.000 0.940 78 G HN -0.051 nan 8.290 nan 0.000 0.536 79 M N 0.138 119.792 119.600 0.091 0.000 2.436 79 M HA 0.645 5.125 4.480 -0.000 0.000 0.331 79 M C -0.374 176.013 176.300 0.145 0.000 1.135 79 M CA -0.999 54.376 55.300 0.126 0.000 0.987 79 M CB 2.189 34.838 32.600 0.082 0.000 1.687 79 M HN 0.343 nan 8.290 nan 0.000 0.445 80 V N 3.207 123.214 119.914 0.156 0.000 2.555 80 V HA 0.692 4.812 4.120 -0.000 0.000 0.302 80 V C -0.838 175.274 176.094 0.030 0.000 1.038 80 V CA -0.615 61.690 62.300 0.008 0.000 0.887 80 V CB 1.567 33.367 31.823 -0.037 0.000 0.991 80 V HN 0.807 nan 8.190 nan 0.000 0.434 81 F N 2.588 122.377 119.950 -0.269 0.000 2.645 81 F HA 0.851 5.378 4.527 -0.000 0.000 0.310 81 F C -1.657 173.849 175.800 -0.490 0.000 1.102 81 F CA -1.355 56.486 58.000 -0.265 0.000 0.952 81 F CB 1.422 40.383 39.000 -0.065 0.000 1.326 81 F HN 0.362 nan 8.300 nan 0.000 0.456 82 Y N -0.085 120.336 120.300 0.201 0.000 2.528 82 Y HA 0.764 5.314 4.550 -0.000 0.000 0.335 82 Y C 0.377 176.189 175.900 -0.147 0.000 1.093 82 Y CA -0.826 57.219 58.100 -0.092 0.000 1.134 82 Y CB 2.288 40.786 38.460 0.064 0.000 1.253 82 Y HN 0.958 nan 8.280 nan 0.000 0.478 83 T N 0.894 115.078 114.554 -0.616 0.000 2.775 83 T HA 0.141 4.491 4.350 -0.000 0.000 0.320 83 T C -1.732 172.093 174.700 -1.457 0.000 1.597 83 T CA -0.991 60.605 62.100 -0.840 0.000 1.022 83 T CB 1.046 69.878 68.868 -0.059 0.000 1.485 83 T HN 0.692 nan 8.240 nan 0.000 0.494 84 N N 2.476 120.577 118.700 -0.998 0.000 2.497 84 N HA 0.148 4.887 4.740 -0.000 0.000 0.268 84 N C 1.138 176.387 175.510 -0.435 0.000 1.171 84 N CA -0.038 52.731 53.050 -0.468 0.000 0.948 84 N CB 0.692 39.225 38.487 0.076 0.000 1.069 84 N HN 0.585 nan 8.380 nan 0.000 0.460 85 L N 2.452 123.315 121.223 -0.599 0.000 2.610 85 L HA 0.095 4.435 4.340 -0.000 0.000 0.232 85 L C 1.649 178.381 176.870 -0.230 0.000 1.149 85 L CA 0.371 54.985 54.840 -0.377 0.000 0.872 85 L CB -0.070 41.762 42.059 -0.378 0.000 0.992 85 L HN 0.617 nan 8.230 nan 0.000 0.447 86 G N -0.803 107.867 108.800 -0.216 0.000 3.651 86 G HA2 0.100 4.059 3.960 -0.000 0.000 0.279 86 G HA3 0.100 4.059 3.960 -0.000 0.000 0.279 86 G C 0.479 175.596 174.900 0.361 0.000 1.024 86 G CA 0.093 45.448 45.100 0.424 0.000 0.813 86 G HN 0.304 nan 8.290 nan 0.000 0.518 87 S N -0.868 114.944 115.700 0.187 0.000 2.693 87 S HA 0.395 4.865 4.470 -0.000 0.000 0.276 87 S C 1.329 175.951 174.600 0.035 0.000 1.192 87 S CA -0.612 57.627 58.200 0.066 0.000 0.994 87 S CB 1.883 65.116 63.200 0.054 0.000 1.012 87 S HN 0.133 nan 8.310 nan 0.000 0.550 88 R N 1.155 121.602 120.500 -0.088 0.000 2.117 88 R HA -0.167 4.173 4.340 -0.000 0.000 0.243 88 R C 2.323 178.568 176.300 -0.091 0.000 1.143 88 R CA 2.071 58.078 56.100 -0.153 0.000 0.968 88 R CB -0.520 29.650 30.300 -0.217 0.000 0.863 88 R HN 0.898 nan 8.270 nan 0.000 0.444 89 K N -0.009 120.360 120.400 -0.052 0.000 2.001 89 K HA -0.016 4.304 4.320 -0.000 0.000 0.208 89 K C 2.163 178.705 176.600 -0.096 0.000 1.048 89 K CA 1.427 57.666 56.287 -0.080 0.000 0.932 89 K CB -0.396 32.069 32.500 -0.058 0.000 0.715 89 K HN 0.024 nan 8.250 nan 0.000 0.437 90 A N 2.220 125.035 122.820 -0.007 0.000 1.892 90 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 90 A C 2.098 179.676 177.584 -0.009 0.000 1.188 90 A CA 1.782 53.826 52.037 0.011 0.000 0.631 90 A CB -1.228 17.862 19.000 0.149 0.000 0.822 90 A HN 0.538 nan 8.150 nan 0.000 0.447 91 H N -0.957 118.077 119.070 -0.061 0.000 2.353 91 H HA -0.129 4.427 4.556 -0.000 0.000 0.300 91 H C 2.334 177.606 175.328 -0.094 0.000 1.090 91 H CA 1.756 57.770 56.048 -0.057 0.000 1.327 91 H CB -0.034 29.697 29.762 -0.051 0.000 1.383 91 H HN 0.671 nan 8.280 nan 0.000 0.508 92 Q N 0.411 120.206 119.800 -0.008 0.000 2.079 92 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 92 Q C 2.489 178.430 176.000 -0.099 0.000 0.974 92 Q CA 0.857 56.613 55.803 -0.078 0.000 0.840 92 Q CB 0.110 28.772 28.738 -0.127 0.000 0.898 92 Q HN 0.436 nan 8.270 nan 0.000 0.430 93 I N 1.019 121.494 120.570 -0.159 0.000 2.264 93 I HA -0.283 3.886 4.170 -0.000 0.000 0.248 93 I C 1.770 177.811 176.117 -0.125 0.000 1.111 93 I CA 1.281 62.453 61.300 -0.213 0.000 1.382 93 I CB -0.147 37.560 38.000 -0.488 0.000 1.060 93 I HN 0.261 nan 8.210 nan 0.000 0.418 94 E N 0.522 120.670 120.200 -0.086 0.000 2.265 94 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 94 E C 1.690 178.266 176.600 -0.040 0.000 0.996 94 E CA 1.204 57.579 56.400 -0.042 0.000 0.832 94 E CB -0.242 29.428 29.700 -0.050 0.000 0.756 94 E HN 0.633 nan 8.360 nan 0.000 0.491 95 N N 0.223 118.894 118.700 -0.048 0.000 2.432 95 N HA -0.078 4.662 4.740 -0.000 0.000 0.174 95 N C 0.148 175.632 175.510 -0.044 0.000 1.037 95 N CA 0.381 53.406 53.050 -0.043 0.000 0.892 95 N CB 0.426 38.885 38.487 -0.048 0.000 1.049 95 N HN -0.079 nan 8.380 nan 0.000 0.442 96 N N 0.982 119.650 118.700 -0.054 0.000 2.504 96 N HA 0.296 5.036 4.740 -0.000 0.000 0.280 96 N C -2.302 173.171 175.510 -0.063 0.000 1.052 96 N CA -1.651 51.369 53.050 -0.050 0.000 0.887 96 N CB 2.369 40.828 38.487 -0.045 0.000 1.323 96 N HN 0.006 nan 8.380 nan 0.000 0.509 97 P HA 0.072 nan 4.420 nan 0.000 0.240 97 P C -0.253 177.016 177.300 -0.050 0.000 1.190 97 P CA 0.198 63.265 63.100 -0.055 0.000 0.781 97 P CB 0.603 32.286 31.700 -0.028 0.000 0.931 98 R N 1.063 121.539 120.500 -0.040 0.000 2.421 98 R HA 0.296 4.636 4.340 -0.000 0.000 0.305 98 R C 0.574 176.848 176.300 -0.043 0.000 1.039 98 R CA 0.091 56.172 56.100 -0.032 0.000 1.003 98 R CB 0.449 30.735 30.300 -0.024 0.000 0.959 98 R HN 0.068 nan 8.270 nan 0.000 0.427 99 V N -1.074 118.816 119.914 -0.040 0.000 3.156 99 V HA 0.815 4.934 4.120 -0.000 0.000 0.310 99 V C -0.781 175.283 176.094 -0.050 0.000 1.234 99 V CA -0.800 61.468 62.300 -0.053 0.000 1.065 99 V CB 2.302 34.086 31.823 -0.064 0.000 1.088 99 V HN 0.684 nan 8.190 nan 0.000 0.451 100 S N 0.290 115.946 115.700 -0.074 0.000 2.536 100 S HA 0.815 5.285 4.470 -0.000 0.000 0.271 100 S C -1.499 173.022 174.600 -0.132 0.000 1.134 100 S CA -0.679 57.471 58.200 -0.084 0.000 0.897 100 S CB 1.456 64.608 63.200 -0.080 0.000 1.094 100 S HN 0.967 nan 8.310 nan 0.000 0.473 101 L N 3.573 124.707 121.223 -0.147 0.000 2.362 101 L HA 0.750 5.090 4.340 -0.000 0.000 0.271 101 L C -1.019 175.687 176.870 -0.274 0.000 1.002 101 L CA -0.824 53.868 54.840 -0.246 0.000 0.818 101 L CB 1.995 43.916 42.059 -0.231 0.000 1.298 101 L HN 0.723 nan 8.230 nan 0.000 0.420 102 L N 2.201 123.178 121.223 -0.410 0.000 2.476 102 L HA 0.534 4.873 4.340 -0.000 0.000 0.269 102 L C -1.489 175.047 176.870 -0.556 0.000 0.965 102 L CA -0.255 54.373 54.840 -0.353 0.000 0.845 102 L CB 1.602 43.514 42.059 -0.245 0.000 1.259 102 L HN 0.332 nan 8.230 nan 0.000 0.403 103 F N 6.587 126.276 119.950 -0.435 0.000 2.413 103 F HA 0.370 4.897 4.527 -0.000 0.000 0.359 103 F C -1.652 173.728 175.800 -0.699 0.000 1.122 103 F CA -1.757 55.808 58.000 -0.725 0.000 1.160 103 F CB 0.866 39.086 39.000 -1.299 0.000 1.146 103 F HN 0.313 nan 8.300 nan 0.000 0.514 104 P HA 0.020 nan 4.420 nan 0.000 0.225 104 P C -0.375 176.840 177.300 -0.141 0.000 1.830 104 P CA -0.243 62.744 63.100 -0.188 0.000 1.051 104 P CB -0.015 31.647 31.700 -0.064 0.000 1.929 105 W N 1.824 123.105 121.300 -0.032 0.000 3.285 105 W HA 0.077 4.737 4.660 -0.000 0.000 0.426 105 W C 1.332 177.750 176.519 -0.167 0.000 0.957 105 W CA -0.139 57.128 57.345 -0.129 0.000 1.932 105 W CB -1.792 27.634 29.460 -0.056 0.000 0.961 105 W HN 0.575 nan 8.180 nan 0.000 0.832 106 H N -2.680 116.489 119.070 0.165 0.000 2.541 106 H HA -0.097 4.459 4.556 -0.000 0.000 0.289 106 H C 1.579 176.962 175.328 0.092 0.000 1.054 106 H CA 1.683 57.794 56.048 0.106 0.000 1.250 106 H CB -0.917 28.860 29.762 0.026 0.000 1.369 106 H HN -0.172 nan 8.280 nan 0.000 0.578 107 T N 1.056 115.571 114.554 -0.065 0.000 2.833 107 T HA -0.009 4.341 4.350 -0.000 0.000 0.269 107 T C 1.394 176.087 174.700 -0.012 0.000 1.054 107 T CA 1.272 63.377 62.100 0.010 0.000 1.135 107 T CB -0.048 68.783 68.868 -0.061 0.000 0.869 107 T HN 0.396 nan 8.240 nan 0.000 0.466 108 L N 0.852 122.054 121.223 -0.034 0.000 2.791 108 L HA 0.285 4.625 4.340 -0.000 0.000 0.239 108 L C 0.190 177.047 176.870 -0.021 0.000 1.203 108 L CA -0.035 54.749 54.840 -0.093 0.000 1.002 108 L CB -0.224 41.708 42.059 -0.213 0.000 1.295 108 L HN 0.134 nan 8.230 nan 0.000 0.504 109 E N 0.205 120.475 120.200 0.117 0.000 2.791 109 E HA -0.196 4.154 4.350 -0.000 0.000 0.271 109 E C 0.097 176.939 176.600 0.403 0.000 1.044 109 E CA 0.755 57.322 56.400 0.278 0.000 0.814 109 E CB -1.025 28.773 29.700 0.162 0.000 1.400 109 E HN 0.615 nan 8.360 nan 0.000 0.423 110 R N -0.157 120.517 120.500 0.290 0.000 2.902 110 R HA 0.662 5.002 4.340 -0.000 0.000 0.258 110 R C 0.049 176.592 176.300 0.405 0.000 1.071 110 R CA -0.587 55.712 56.100 0.332 0.000 1.024 110 R CB 1.753 32.008 30.300 -0.075 0.000 1.184 110 R HN 0.113 nan 8.270 nan 0.000 0.492 111 Q N 0.818 120.920 119.800 0.503 0.000 2.403 111 Q HA 0.364 4.704 4.340 -0.000 0.000 0.267 111 Q C -2.095 174.106 176.000 0.335 0.000 0.991 111 Q CA -0.565 55.389 55.803 0.251 0.000 0.906 111 Q CB 2.502 31.255 28.738 0.025 0.000 1.422 111 Q HN 0.384 nan 8.270 nan 0.000 0.400 112 V N 4.250 124.217 119.914 0.089 0.000 2.577 112 V HA 0.576 4.696 4.120 -0.000 0.000 0.303 112 V C -0.560 175.511 176.094 -0.038 0.000 1.042 112 V CA -0.661 61.632 62.300 -0.011 0.000 0.872 112 V CB 1.903 33.688 31.823 -0.063 0.000 0.998 112 V HN 0.801 nan 8.190 nan 0.000 0.423 113 M N 5.690 125.221 119.600 -0.116 0.000 2.383 113 M HA 0.703 5.183 4.480 -0.000 0.000 0.325 113 M C -1.808 174.426 176.300 -0.109 0.000 1.092 113 M CA -0.517 54.729 55.300 -0.091 0.000 0.961 113 M CB 1.808 34.370 32.600 -0.063 0.000 1.672 113 M HN 0.427 nan 8.290 nan 0.000 0.438 114 V N 6.115 125.979 119.914 -0.084 0.000 2.483 114 V HA 0.516 4.636 4.120 -0.000 0.000 0.297 114 V C -0.462 175.609 176.094 -0.039 0.000 1.027 114 V CA -0.855 61.403 62.300 -0.070 0.000 0.855 114 V CB 1.965 33.743 31.823 -0.075 0.000 0.995 114 V HN 0.659 nan 8.190 nan 0.000 0.424 115 I N 3.631 124.199 120.570 -0.005 0.000 2.460 115 I HA 0.950 5.120 4.170 -0.000 0.000 0.298 115 I C 0.649 176.778 176.117 0.021 0.000 0.989 115 I CA 0.035 61.337 61.300 0.003 0.000 1.173 115 I CB 1.366 39.377 38.000 0.018 0.000 1.338 115 I HN 0.838 nan 8.210 nan 0.000 0.456 116 G N 4.847 113.654 108.800 0.012 0.000 2.328 116 G HA2 0.371 4.331 3.960 -0.000 0.000 0.295 116 G HA3 0.371 4.331 3.960 -0.000 0.000 0.295 116 G C -1.613 173.293 174.900 0.010 0.000 1.413 116 G CA -0.821 44.292 45.100 0.021 0.000 0.817 116 G HN 0.310 nan 8.290 nan 0.000 0.546 117 K N 0.263 120.671 120.400 0.013 0.000 2.201 117 K HA 0.692 5.012 4.320 -0.000 0.000 0.278 117 K C 0.321 176.931 176.600 0.018 0.000 1.027 117 K CA 0.088 56.378 56.287 0.006 0.000 0.909 117 K CB 1.704 34.206 32.500 0.005 0.000 1.062 117 K HN 0.827 nan 8.250 nan 0.000 0.465 118 A N 3.810 126.633 122.820 0.004 0.000 2.666 118 A HA 0.081 4.401 4.320 -0.000 0.000 0.312 118 A C -0.119 177.535 177.584 0.115 0.000 1.471 118 A CA -0.433 51.624 52.037 0.033 0.000 1.134 118 A CB -0.428 18.518 19.000 -0.090 0.000 1.129 118 A HN 0.703 nan 8.150 nan 0.000 0.539 119 E N 2.629 122.895 120.200 0.111 0.000 2.313 119 E HA 0.206 4.556 4.350 -0.000 0.000 0.276 119 E C 0.005 176.676 176.600 0.119 0.000 1.031 119 E CA -0.708 55.749 56.400 0.096 0.000 0.857 119 E CB 0.630 30.348 29.700 0.030 0.000 1.040 119 E HN 0.549 nan 8.360 nan 0.000 0.408 120 R N 4.472 125.007 120.500 0.059 0.000 2.449 120 R HA 0.149 4.489 4.340 -0.000 0.000 0.296 120 R C -0.360 175.774 176.300 -0.276 0.000 1.047 120 R CA -0.120 55.827 56.100 -0.256 0.000 1.018 120 R CB 0.057 30.240 30.300 -0.195 0.000 0.962 120 R HN 0.547 nan 8.270 nan 0.000 0.428 121 L N 2.786 123.765 121.223 -0.407 0.000 2.473 121 L HA 0.101 4.440 4.340 -0.000 0.000 0.268 121 L C 0.840 177.596 176.870 -0.190 0.000 1.215 121 L CA 0.059 54.749 54.840 -0.251 0.000 0.823 121 L CB 0.768 42.675 42.059 -0.254 0.000 1.099 121 L HN 0.721 nan 8.230 nan 0.000 0.483 122 S N -0.595 115.036 115.700 -0.115 0.000 2.593 122 S HA 0.053 4.523 4.470 -0.000 0.000 0.269 122 S C 1.095 175.652 174.600 -0.072 0.000 1.334 122 S CA -0.313 57.838 58.200 -0.082 0.000 1.015 122 S CB 1.015 64.183 63.200 -0.054 0.000 0.912 122 S HN 0.770 nan 8.310 nan 0.000 0.541 123 T N 1.677 116.198 114.554 -0.055 0.000 3.160 123 T HA 0.057 4.407 4.350 -0.000 0.000 0.257 123 T C 1.351 176.038 174.700 -0.023 0.000 1.147 123 T CA 0.301 62.379 62.100 -0.037 0.000 1.064 123 T CB -0.109 68.744 68.868 -0.025 0.000 0.949 123 T HN 0.375 nan 8.240 nan 0.000 0.526 124 L N 0.971 122.178 121.223 -0.026 0.000 2.189 124 L HA 0.282 4.622 4.340 -0.000 0.000 0.199 124 L C 2.475 179.335 176.870 -0.016 0.000 1.074 124 L CA 1.253 56.082 54.840 -0.019 0.000 0.783 124 L CB -0.067 41.980 42.059 -0.021 0.000 0.955 124 L HN 0.111 nan 8.230 nan 0.000 0.460 125 E N -0.852 119.337 120.200 -0.019 0.000 2.338 125 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 125 E C 1.963 178.574 176.600 0.018 0.000 1.007 125 E CA 1.010 57.403 56.400 -0.011 0.000 0.849 125 E CB -0.025 29.662 29.700 -0.022 0.000 0.774 125 E HN 0.349 nan 8.360 nan 0.000 0.506 126 V N 0.945 120.871 119.914 0.020 0.000 2.970 126 V HA -0.137 3.983 4.120 -0.000 0.000 0.260 126 V C 1.220 177.304 176.094 -0.017 0.000 1.100 126 V CA 0.666 62.982 62.300 0.027 0.000 1.122 126 V CB -0.400 31.438 31.823 0.024 0.000 0.721 126 V HN 0.241 nan 8.190 nan 0.000 0.483 177 F N 0.053 120.062 119.950 0.098 0.000 2.778 177 F HA -0.175 4.352 4.527 -0.000 0.000 0.399 177 F C -0.292 175.619 175.800 0.185 0.000 0.604 177 F CA 1.891 59.960 58.000 0.114 0.000 1.106 177 F CB -0.691 38.383 39.000 0.123 0.000 1.643 177 F HN 0.793 nan 8.300 nan 0.000 0.290 178 W N 2.646 123.918 121.300 -0.046 0.000 2.391 178 W HA 0.577 5.237 4.660 -0.000 0.000 0.312 178 W C 0.192 176.664 176.519 -0.079 0.000 1.003 178 W CA -0.093 57.185 57.345 -0.112 0.000 1.375 178 W CB 0.829 30.273 29.460 -0.027 0.000 1.253 178 W HN 0.274 nan 8.180 nan 0.000 0.416 179 G N 2.269 110.760 108.800 -0.515 0.000 3.356 179 G HA2 0.752 4.712 3.960 -0.000 0.000 0.178 179 G HA3 0.752 4.712 3.960 -0.000 0.000 0.178 179 G C -0.661 173.993 174.900 -0.409 0.000 1.175 179 G CA -0.120 44.755 45.100 -0.376 0.000 0.840 179 G HN 0.657 nan 8.290 nan 0.000 0.658 180 G N -1.872 106.589 108.800 -0.565 0.000 2.547 180 G HA2 0.536 4.496 3.960 -0.000 0.000 0.291 180 G HA3 0.536 4.496 3.960 -0.000 0.000 0.291 180 G C -2.030 172.211 174.900 -1.097 0.000 1.471 180 G CA -0.718 43.946 45.100 -0.727 0.000 0.798 180 G HN 0.371 nan 8.290 nan 0.000 0.504 181 F N -0.438 119.005 119.950 -0.846 0.000 2.561 181 F HA 0.798 5.324 4.527 -0.000 0.000 0.321 181 F C 0.446 175.923 175.800 -0.539 0.000 1.065 181 F CA -0.872 56.742 58.000 -0.644 0.000 0.934 181 F CB 2.742 41.346 39.000 -0.659 0.000 1.215 181 F HN 0.491 nan 8.300 nan 0.000 0.471 182 R N 1.321 121.766 120.500 -0.091 0.000 2.439 182 R HA 0.734 5.074 4.340 -0.000 0.000 0.310 182 R C -2.206 174.123 176.300 0.048 0.000 0.955 182 R CA -0.481 55.600 56.100 -0.031 0.000 0.853 182 R CB 1.503 31.790 30.300 -0.023 0.000 1.171 182 R HN 0.549 nan 8.270 nan 0.000 0.449 183 V N 5.031 124.994 119.914 0.081 0.000 2.350 183 V HA 0.223 4.343 4.120 -0.000 0.000 0.276 183 V C 0.293 176.423 176.094 0.061 0.000 1.028 183 V CA -0.517 61.831 62.300 0.080 0.000 0.860 183 V CB 1.086 32.972 31.823 0.105 0.000 0.990 183 V HN 1.025 nan 8.190 nan 0.000 0.453 184 S N 6.199 121.929 115.700 0.049 0.000 2.580 184 S HA 0.352 4.822 4.470 -0.000 0.000 0.266 184 S C -0.132 174.506 174.600 0.064 0.000 1.354 184 S CA -0.408 57.823 58.200 0.051 0.000 1.008 184 S CB 0.369 63.590 63.200 0.034 0.000 0.898 184 S HN 0.531 nan 8.310 nan 0.000 0.555 185 L N 1.895 123.176 121.223 0.098 0.000 2.407 185 L HA 0.331 4.671 4.340 -0.000 0.000 0.261 185 L C 1.070 178.064 176.870 0.206 0.000 1.108 185 L CA -0.192 54.751 54.840 0.172 0.000 0.995 185 L CB -0.118 42.114 42.059 0.289 0.000 1.349 185 L HN 0.856 nan 8.230 nan 0.000 0.423 186 E N 0.854 121.134 120.200 0.133 0.000 2.170 186 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 186 E C 0.104 176.829 176.600 0.208 0.000 0.981 186 E CA 0.671 57.136 56.400 0.108 0.000 0.830 186 E CB 0.477 30.210 29.700 0.056 0.000 0.775 186 E HN 0.588 nan 8.360 nan 0.000 0.470 187 Q N -0.105 119.823 119.800 0.214 0.000 2.418 187 Q HA 0.552 4.892 4.340 -0.000 0.000 0.282 187 Q C -1.283 174.808 176.000 0.153 0.000 1.044 187 Q CA -0.455 55.489 55.803 0.236 0.000 0.813 187 Q CB 2.919 31.743 28.738 0.144 0.000 1.428 187 Q HN -0.012 nan 8.270 nan 0.000 0.402 188 I N 1.256 121.903 120.570 0.129 0.000 2.610 188 I HA 0.298 4.467 4.170 -0.000 0.000 0.289 188 I C -0.964 175.141 176.117 -0.021 0.000 1.163 188 I CA -0.456 60.801 61.300 -0.071 0.000 1.044 188 I CB 2.364 40.226 38.000 -0.231 0.000 1.251 188 I HN 0.629 nan 8.210 nan 0.000 0.424 189 E N 5.777 125.897 120.200 -0.134 0.000 2.244 189 E HA 0.651 5.001 4.350 -0.000 0.000 0.266 189 E C -1.910 174.609 176.600 -0.134 0.000 0.914 189 E CA -0.486 55.940 56.400 0.044 0.000 0.794 189 E CB 2.063 31.825 29.700 0.104 0.000 1.210 189 E HN 0.349 nan 8.360 nan 0.000 0.414 190 F N 2.714 122.815 119.950 0.252 0.000 2.518 190 F HA 0.428 4.954 4.527 -0.000 0.000 0.323 190 F C -0.934 175.166 175.800 0.500 0.000 1.129 190 F CA -0.623 57.552 58.000 0.291 0.000 0.920 190 F CB 1.262 40.263 39.000 0.003 0.000 1.160 190 F HN 0.469 nan 8.300 nan 0.000 0.440 191 W N 4.756 126.396 121.300 0.567 0.000 2.702 191 W HA 0.645 5.304 4.660 -0.000 0.000 0.331 191 W C -1.326 175.495 176.519 0.503 0.000 1.049 191 W CA -0.642 56.947 57.345 0.406 0.000 1.230 191 W CB 1.587 31.183 29.460 0.226 0.000 1.408 191 W HN 0.496 nan 8.180 nan 0.000 0.492 192 Q N 4.665 124.501 119.800 0.061 0.000 2.359 192 Q HA 0.599 4.939 4.340 -0.000 0.000 0.274 192 Q C 0.350 176.147 176.000 -0.338 0.000 1.074 192 Q CA -0.199 55.629 55.803 0.042 0.000 0.810 192 Q CB 1.856 30.755 28.738 0.268 0.000 1.342 192 Q HN 0.835 nan 8.270 nan 0.000 0.427 193 G N 0.957 109.666 108.800 -0.151 0.000 4.553 193 G HA2 0.233 4.193 3.960 -0.000 0.000 0.620 193 G HA3 0.233 4.193 3.960 -0.000 0.000 0.620 193 G C 0.134 174.909 174.900 -0.209 0.000 1.360 193 G CA 0.196 45.228 45.100 -0.114 0.000 0.912 193 G HN 1.370 nan 8.290 nan 0.000 0.638 194 G N -0.409 108.303 108.800 -0.147 0.000 1.980 194 G HA2 0.441 4.401 3.960 -0.000 0.000 0.298 194 G HA3 0.441 4.401 3.960 -0.000 0.000 0.298 194 G C -0.687 174.142 174.900 -0.118 0.000 1.505 194 G CA -0.512 44.456 45.100 -0.220 0.000 1.158 194 G HN 0.524 nan 8.290 nan 0.000 0.557 195 E N 1.943 122.109 120.200 -0.057 0.000 2.180 195 E HA 0.371 4.721 4.350 -0.000 0.000 0.283 195 E C 0.597 177.277 176.600 0.134 0.000 1.061 195 E CA 0.024 56.436 56.400 0.020 0.000 0.861 195 E CB 0.784 30.501 29.700 0.028 0.000 1.056 195 E HN 0.744 nan 8.360 nan 0.000 0.407 196 H N 2.444 121.464 119.070 -0.084 0.000 4.583 196 H HA -0.152 4.404 4.556 -0.000 0.000 0.126 196 H C -0.344 174.915 175.328 -0.116 0.000 0.643 196 H CA 0.211 56.210 56.048 -0.081 0.000 0.928 196 H CB -0.130 29.577 29.762 -0.092 0.000 0.542 196 H HN 0.498 nan 8.280 nan 0.000 0.821 197 R N 1.099 121.603 120.500 0.006 0.000 2.884 197 R HA 0.239 4.579 4.340 -0.000 0.000 0.185 197 R C -0.804 175.317 176.300 -0.297 0.000 1.467 197 R CA 0.047 55.986 56.100 -0.269 0.000 0.984 197 R CB -0.018 30.213 30.300 -0.115 0.000 1.503 197 R HN 0.275 nan 8.270 nan 0.000 0.553 198 L N -1.862 119.162 121.223 -0.332 0.000 2.709 198 L HA 0.577 4.917 4.340 -0.000 0.000 0.236 198 L C -0.556 176.136 176.870 -0.295 0.000 1.266 198 L CA -0.902 53.800 54.840 -0.230 0.000 0.987 198 L CB -0.032 41.907 42.059 -0.199 0.000 1.306 198 L HN 0.232 nan 8.230 nan 0.000 0.467 199 H N 0.309 119.250 119.070 -0.214 0.000 3.107 199 H HA 0.123 4.679 4.556 -0.000 0.000 0.301 199 H C -0.398 174.675 175.328 -0.426 0.000 0.981 199 H CA 0.349 56.107 56.048 -0.484 0.000 1.443 199 H CB 0.252 29.686 29.762 -0.547 0.000 1.479 199 H HN 0.489 nan 8.280 nan 0.000 0.564 200 D N 4.071 124.281 120.400 -0.317 0.000 2.312 200 D HA 0.174 4.814 4.640 -0.000 0.000 0.252 200 D C 0.223 176.387 176.300 -0.227 0.000 1.150 200 D CA -0.020 53.846 54.000 -0.223 0.000 0.870 200 D CB 0.845 41.639 40.800 -0.012 0.000 1.153 200 D HN 0.527 nan 8.370 nan 0.000 0.457 201 R N 2.168 122.460 120.500 -0.346 0.000 2.575 201 R HA 0.520 4.860 4.340 -0.000 0.000 0.293 201 R C -0.939 175.139 176.300 -0.369 0.000 0.983 201 R CA -0.705 55.314 56.100 -0.135 0.000 0.887 201 R CB 1.634 31.937 30.300 0.006 0.000 1.184 201 R HN 0.267 nan 8.270 nan 0.000 0.445 202 F N 2.588 122.670 119.950 0.221 0.000 2.557 202 F HA 0.372 4.899 4.527 -0.000 0.000 0.316 202 F C -0.677 175.279 175.800 0.260 0.000 1.141 202 F CA -1.015 57.089 58.000 0.172 0.000 0.922 202 F CB 1.871 40.940 39.000 0.114 0.000 1.194 202 F HN 0.215 nan 8.300 nan 0.000 0.443 203 L N 4.183 125.606 121.223 0.333 0.000 2.309 203 L HA 0.548 4.888 4.340 -0.000 0.000 0.282 203 L C -1.640 175.389 176.870 0.265 0.000 1.036 203 L CA -0.541 54.478 54.840 0.299 0.000 0.806 203 L CB 0.643 42.816 42.059 0.191 0.000 1.220 203 L HN 0.424 nan 8.230 nan 0.000 0.429 204 Y N 3.629 124.045 120.300 0.193 0.000 2.334 204 Y HA 0.498 5.048 4.550 -0.000 0.000 0.336 204 Y C -0.114 176.011 175.900 0.374 0.000 0.960 204 Y CA -0.338 57.896 58.100 0.224 0.000 1.164 204 Y CB 1.329 39.748 38.460 -0.068 0.000 1.155 204 Y HN 0.545 nan 8.280 nan 0.000 0.478 205 Q N 2.581 122.660 119.800 0.465 0.000 2.325 205 Q HA 0.393 4.733 4.340 -0.000 0.000 0.262 205 Q C -0.495 175.683 176.000 0.296 0.000 0.968 205 Q CA -1.209 54.791 55.803 0.328 0.000 0.877 205 Q CB 1.060 29.905 28.738 0.179 0.000 1.253 205 Q HN 0.480 nan 8.270 nan 0.000 0.448 206 R N 2.731 123.307 120.500 0.125 0.000 2.370 206 R HA 0.109 4.449 4.340 -0.000 0.000 0.309 206 R C -1.043 175.168 176.300 -0.148 0.000 1.059 206 R CA 0.664 56.596 56.100 -0.279 0.000 0.981 206 R CB 0.415 30.446 30.300 -0.448 0.000 0.972 206 R HN 0.535 nan 8.270 nan 0.000 0.437 207 E N 3.841 123.943 120.200 -0.163 0.000 2.278 207 E HA 0.200 4.550 4.350 -0.000 0.000 0.272 207 E C -0.896 175.642 176.600 -0.104 0.000 0.890 207 E CA -0.880 55.467 56.400 -0.089 0.000 0.770 207 E CB 1.383 31.068 29.700 -0.024 0.000 1.212 207 E HN 0.676 nan 8.360 nan 0.000 0.415 208 N N 3.857 122.504 118.700 -0.087 0.000 2.705 208 N HA -0.191 4.548 4.740 -0.000 0.000 0.255 208 N C -0.869 174.584 175.510 -0.095 0.000 1.008 208 N CA 1.362 54.368 53.050 -0.073 0.000 0.742 208 N CB -0.952 37.508 38.487 -0.045 0.000 0.906 208 N HN 0.814 nan 8.380 nan 0.000 0.541 209 D N -3.755 116.563 120.400 -0.137 0.000 2.911 209 D HA -0.212 4.427 4.640 -0.000 0.000 0.227 209 D C 0.284 176.482 176.300 -0.170 0.000 1.164 209 D CA 1.576 55.487 54.000 -0.148 0.000 0.782 209 D CB -1.423 39.327 40.800 -0.083 0.000 1.094 209 D HN 0.819 nan 8.370 nan 0.000 0.425 210 A N -1.077 121.609 122.820 -0.224 0.000 2.593 210 A HA 0.644 4.963 4.320 -0.000 0.000 0.290 210 A C -1.655 175.782 177.584 -0.244 0.000 1.126 210 A CA -0.942 50.991 52.037 -0.173 0.000 0.695 210 A CB 1.086 20.061 19.000 -0.043 0.000 1.290 210 A HN 0.080 nan 8.150 nan 0.000 0.414 211 W N 1.478 122.822 121.300 0.072 0.000 2.314 211 W HA 0.508 5.168 4.660 -0.000 0.000 0.310 211 W C 0.438 176.979 176.519 0.036 0.000 1.075 211 W CA -0.398 57.010 57.345 0.105 0.000 1.253 211 W CB 1.388 30.985 29.460 0.228 0.000 1.238 211 W HN 0.434 nan 8.180 nan 0.000 0.440 212 K N 4.229 124.776 120.400 0.245 0.000 2.276 212 K HA 0.318 4.638 4.320 -0.000 0.000 0.285 212 K C -0.831 175.818 176.600 0.082 0.000 1.062 212 K CA -0.581 55.780 56.287 0.123 0.000 0.918 212 K CB 0.534 33.088 32.500 0.089 0.000 1.055 212 K HN 0.418 nan 8.250 nan 0.000 0.477 213 I N 3.345 123.895 120.570 -0.033 0.000 2.437 213 I HA 0.293 4.463 4.170 -0.000 0.000 0.298 213 I C 0.215 176.312 176.117 -0.033 0.000 0.984 213 I CA -0.012 61.187 61.300 -0.168 0.000 1.214 213 I CB 1.391 39.176 38.000 -0.358 0.000 1.365 213 I HN 0.451 nan 8.210 nan 0.000 0.469 214 D N 3.880 124.300 120.400 0.032 0.000 2.753 214 D HA 0.285 4.925 4.640 -0.000 0.000 0.224 214 D C -0.955 175.444 176.300 0.164 0.000 1.213 214 D CA -0.750 53.306 54.000 0.093 0.000 0.833 214 D CB 2.537 43.379 40.800 0.069 0.000 1.607 214 D HN 0.337 nan 8.370 nan 0.000 0.463 215 R N 1.589 122.149 120.500 0.099 0.000 2.368 215 R HA 0.609 4.949 4.340 -0.000 0.000 0.302 215 R C -0.749 175.489 176.300 -0.102 0.000 1.002 215 R CA -0.372 55.661 56.100 -0.112 0.000 0.929 215 R CB 0.827 31.046 30.300 -0.134 0.000 1.073 215 R HN 0.360 nan 8.270 nan 0.000 0.464 216 L N 2.222 123.356 121.223 -0.150 0.000 2.299 216 L HA 0.709 5.049 4.340 -0.000 0.000 0.268 216 L C 0.026 176.856 176.870 -0.067 0.000 1.012 216 L CA -1.540 53.266 54.840 -0.057 0.000 0.816 216 L CB 1.615 43.678 42.059 0.007 0.000 1.355 216 L HN 0.729 nan 8.230 nan 0.000 0.457 217 A N 0.315 123.129 122.820 -0.010 0.000 2.302 217 A HA 0.653 4.973 4.320 -0.000 0.000 0.285 217 A C -2.341 175.275 177.584 0.053 0.000 1.105 217 A CA -1.255 50.786 52.037 0.007 0.000 0.816 217 A CB -0.081 18.932 19.000 0.022 0.000 1.067 217 A HN 0.422 nan 8.150 nan 0.000 0.489 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.211 63.100 0.186 0.000 0.800 218 P CB 0.000 31.843 31.700 0.238 0.000 0.726