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 3ogh_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXNRIEHYHD WLRDAHAXEK QAESXLESXA SRIDNYPELR ARIEQHLSET DATA SEQUENCE KNQIVQLETI LDRNDISRSV IKDSXXXXXX XXXXXXXXXX XXEIVKGSIS DATA SEQUENCE GYVFEQFEIA CYTSLLAAAK NAGDTASIPT IEAILNEEKH XADWLIQHIP DATA SEQUENCE QTTEKFLIRS ETD 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.552 177.584 -0.053 0.000 1.274 0 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 0 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 3 R N 1.048 121.523 120.500 -0.041 0.000 2.081 3 R HA 0.122 4.462 4.340 0.001 0.000 0.235 3 R C 1.588 177.827 176.300 -0.103 0.000 1.131 3 R CA 1.111 57.201 56.100 -0.016 0.000 0.960 3 R CB -0.115 30.176 30.300 -0.016 0.000 0.856 3 R HN 0.160 nan 8.270 nan 0.000 0.436 4 I N 1.304 121.777 120.570 -0.161 0.000 2.315 4 I HA -0.183 3.987 4.170 0.001 0.000 0.248 4 I C 1.897 177.722 176.117 -0.487 0.000 1.117 4 I CA 1.455 62.592 61.300 -0.272 0.000 1.404 4 I CB -0.853 36.988 38.000 -0.266 0.000 1.071 4 I HN 0.203 nan 8.210 nan 0.000 0.419 5 E N -0.263 119.699 120.200 -0.397 0.000 2.110 5 E HA -0.216 4.135 4.350 0.001 0.000 0.193 5 E C 2.215 178.551 176.600 -0.440 0.000 0.988 5 E CA 0.914 57.076 56.400 -0.397 0.000 0.804 5 E CB -0.079 29.425 29.700 -0.327 0.000 0.745 5 E HN 0.488 nan 8.360 nan 0.000 0.458 6 H N -0.857 117.951 119.070 -0.437 0.000 2.353 6 H HA -0.163 4.393 4.556 0.001 0.000 0.300 6 H C 1.986 176.722 175.328 -0.987 0.000 1.090 6 H CA 1.574 57.125 56.048 -0.829 0.000 1.327 6 H CB -0.420 28.787 29.762 -0.925 0.000 1.383 6 H HN 0.277 nan 8.280 nan 0.000 0.508 7 Y N 1.418 121.411 120.300 -0.512 0.000 2.181 7 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 7 Y C 2.470 178.375 175.900 0.008 0.000 1.146 7 Y CA 1.674 59.666 58.100 -0.180 0.000 1.164 7 Y CB -0.661 37.767 38.460 -0.052 0.000 0.982 7 Y HN 0.318 nan 8.280 nan 0.000 0.515 8 H N -0.943 117.972 119.070 -0.258 0.000 2.353 8 H HA -0.163 4.394 4.556 0.000 0.000 0.300 8 H C 1.665 176.859 175.328 -0.222 0.000 1.090 8 H CA 0.754 56.631 56.048 -0.286 0.000 1.327 8 H CB 0.053 29.713 29.762 -0.170 0.000 1.383 8 H HN 0.344 nan 8.280 nan 0.000 0.508 9 D N 0.128 120.461 120.400 -0.112 0.000 2.123 9 D HA -0.175 4.465 4.640 0.001 0.000 0.196 9 D C 1.818 178.161 176.300 0.072 0.000 0.992 9 D CA 0.855 54.807 54.000 -0.081 0.000 0.833 9 D CB -0.271 40.418 40.800 -0.185 0.000 0.954 9 D HN 0.477 nan 8.370 nan 0.000 0.455 10 W N 0.926 122.230 121.300 0.008 0.000 2.436 10 W HA 0.118 4.779 4.660 0.002 0.000 0.284 10 W C 2.269 178.743 176.519 -0.074 0.000 1.225 10 W CA -0.095 57.239 57.345 -0.018 0.000 1.271 10 W CB -1.117 28.355 29.460 0.021 0.000 1.114 10 W HN 0.041 nan 8.180 nan 0.000 0.559 11 L N 0.247 121.498 121.223 0.046 0.000 2.017 11 L HA -0.216 4.124 4.340 0.001 0.000 0.208 11 L C 2.697 179.586 176.870 0.032 0.000 1.073 11 L CA 1.548 56.367 54.840 -0.034 0.000 0.745 11 L CB -0.786 41.153 42.059 -0.201 0.000 0.894 11 L HN -0.107 nan 8.230 nan 0.000 0.432 12 R N -0.153 120.357 120.500 0.017 0.000 2.105 12 R HA -0.169 4.172 4.340 0.001 0.000 0.239 12 R C 1.865 178.233 176.300 0.113 0.000 1.135 12 R CA 1.505 57.633 56.100 0.046 0.000 0.967 12 R CB -0.490 29.816 30.300 0.010 0.000 0.861 12 R HN 0.410 nan 8.270 nan 0.000 0.442 13 D N 0.665 121.139 120.400 0.124 0.000 2.117 13 D HA -0.119 4.522 4.640 0.001 0.000 0.197 13 D C 1.807 178.147 176.300 0.067 0.000 0.987 13 D CA 1.519 55.590 54.000 0.119 0.000 0.829 13 D CB -0.178 40.710 40.800 0.146 0.000 0.961 13 D HN 0.255 nan 8.370 nan 0.000 0.460 14 A N 0.356 123.197 122.820 0.035 0.000 1.929 14 A HA -0.192 4.128 4.320 0.001 0.000 0.216 14 A C 2.071 179.697 177.584 0.070 0.000 1.176 14 A CA 1.346 53.359 52.037 -0.041 0.000 0.628 14 A CB -0.734 18.227 19.000 -0.066 0.000 0.816 14 A HN 0.339 nan 8.150 nan 0.000 0.444 15 H N 0.485 119.578 119.070 0.038 0.000 2.357 15 H HA 0.115 4.671 4.556 0.001 0.000 0.301 15 H C 1.386 176.747 175.328 0.056 0.000 1.082 15 H CA 1.087 57.164 56.048 0.049 0.000 1.342 15 H CB -0.394 29.385 29.762 0.028 0.000 1.389 15 H HN 0.435 nan 8.280 nan 0.000 0.511 19 K N 1.583 121.919 120.400 -0.106 0.000 2.097 19 K HA -0.116 4.204 4.320 0.001 0.000 0.206 19 K C 2.057 178.634 176.600 -0.038 0.000 1.049 19 K CA 1.371 57.605 56.287 -0.087 0.000 0.933 19 K CB -0.033 32.411 32.500 -0.094 0.000 0.717 19 K HN 0.235 nan 8.250 nan 0.000 0.442 20 Q N 0.615 120.422 119.800 0.013 0.000 2.096 20 Q HA -0.145 4.196 4.340 0.001 0.000 0.204 20 Q C 1.963 177.877 176.000 -0.144 0.000 0.982 20 Q CA 1.748 57.549 55.803 -0.002 0.000 0.850 20 Q CB -0.091 28.730 28.738 0.138 0.000 0.901 20 Q HN 0.295 nan 8.270 nan 0.000 0.422 21 A N 0.721 123.480 122.820 -0.102 0.000 1.898 21 A HA -0.235 4.085 4.320 0.001 0.000 0.216 21 A C 1.909 179.387 177.584 -0.177 0.000 1.181 21 A CA 1.588 53.471 52.037 -0.257 0.000 0.620 21 A CB -0.693 18.351 19.000 0.074 0.000 0.819 21 A HN 0.646 nan 8.150 nan 0.000 0.442 22 E N 0.188 120.324 120.200 -0.107 0.000 2.077 22 E HA -0.103 4.247 4.350 0.001 0.000 0.193 22 E C 1.420 177.962 176.600 -0.096 0.000 0.989 22 E CA 0.841 57.183 56.400 -0.096 0.000 0.800 22 E CB -0.115 29.538 29.700 -0.080 0.000 0.746 22 E HN 0.544 nan 8.360 nan 0.000 0.452 26 E N 0.626 120.791 120.200 -0.059 0.000 2.058 26 E HA -0.152 4.199 4.350 0.001 0.000 0.194 26 E C 1.181 177.759 176.600 -0.037 0.000 0.997 26 E CA 1.489 57.862 56.400 -0.045 0.000 0.801 26 E CB -0.017 29.657 29.700 -0.044 0.000 0.746 26 E HN 0.308 nan 8.360 nan 0.000 0.450 30 S N 0.550 116.246 115.700 -0.007 0.000 2.423 30 S HA 0.041 4.512 4.470 0.001 0.000 0.231 30 S C 1.827 176.433 174.600 0.010 0.000 1.014 30 S CA 1.792 59.991 58.200 -0.000 0.000 0.965 30 S CB -0.483 62.714 63.200 -0.004 0.000 0.785 30 S HN 1.247 nan 8.310 nan 0.000 0.495 31 R N 0.761 121.269 120.500 0.014 0.000 2.312 31 R HA 0.553 4.893 4.340 0.001 0.000 0.205 31 R C 0.856 177.182 176.300 0.043 0.000 0.904 31 R CA 0.491 56.607 56.100 0.026 0.000 1.052 31 R CB -0.835 29.478 30.300 0.022 0.000 1.014 31 R HN 0.671 nan 8.270 nan 0.000 0.503 32 I N 2.759 123.356 120.570 0.044 0.000 2.294 32 I HA 0.126 4.296 4.170 0.001 0.000 0.295 32 I C 0.055 176.219 176.117 0.079 0.000 1.098 32 I CA -0.296 61.047 61.300 0.072 0.000 1.277 32 I CB 1.633 39.672 38.000 0.065 0.000 1.434 32 I HN 0.395 nan 8.210 nan 0.000 0.498 33 D N 3.332 123.786 120.400 0.090 0.000 2.398 33 D HA -0.033 4.607 4.640 0.001 0.000 0.210 33 D C 0.766 177.119 176.300 0.088 0.000 1.094 33 D CA 0.233 54.279 54.000 0.077 0.000 0.839 33 D CB 0.103 40.939 40.800 0.061 0.000 0.963 33 D HN 0.377 nan 8.370 nan 0.000 0.506 34 N N -0.750 118.024 118.700 0.123 0.000 2.307 34 N HA 0.045 4.785 4.740 0.001 0.000 0.248 34 N C -1.572 174.038 175.510 0.166 0.000 1.322 34 N CA -0.347 52.768 53.050 0.109 0.000 0.861 34 N CB 0.169 38.703 38.487 0.079 0.000 1.303 34 N HN 0.001 nan 8.380 nan 0.000 0.498 35 Y N 0.171 120.511 120.300 0.067 0.000 2.517 35 Y HA 0.407 4.957 4.550 -0.000 0.000 0.328 35 Y C -2.177 173.762 175.900 0.065 0.000 1.130 35 Y CA -2.258 55.892 58.100 0.082 0.000 1.280 35 Y CB 1.113 39.639 38.460 0.110 0.000 1.101 35 Y HN -0.039 nan 8.280 nan 0.000 0.610 36 P HA -0.227 nan 4.420 nan 0.000 0.217 36 P C 1.077 178.431 177.300 0.091 0.000 1.158 36 P CA 2.122 65.312 63.100 0.150 0.000 0.887 36 P CB 0.626 32.406 31.700 0.133 0.000 0.792 37 E N -1.247 119.053 120.200 0.168 0.000 2.106 37 E HA -0.138 4.212 4.350 0.001 0.000 0.192 37 E C 1.864 178.304 176.600 -0.267 0.000 0.984 37 E CA 0.672 57.090 56.400 0.030 0.000 0.806 37 E CB -1.049 28.792 29.700 0.235 0.000 0.750 37 E HN 0.132 nan 8.360 nan 0.000 0.458 38 L N 0.754 121.722 121.223 -0.424 0.000 2.027 38 L HA -0.055 4.286 4.340 0.001 0.000 0.206 38 L C 2.233 178.917 176.870 -0.311 0.000 1.074 38 L CA 1.775 56.325 54.840 -0.482 0.000 0.745 38 L CB -0.302 41.451 42.059 -0.510 0.000 0.898 38 L HN -0.058 nan 8.230 nan 0.000 0.433 39 R N -0.582 119.830 120.500 -0.147 0.000 2.081 39 R HA -0.156 4.185 4.340 0.001 0.000 0.235 39 R C 2.166 178.378 176.300 -0.147 0.000 1.131 39 R CA 1.383 57.423 56.100 -0.100 0.000 0.960 39 R CB -0.385 29.899 30.300 -0.026 0.000 0.856 39 R HN 0.527 nan 8.270 nan 0.000 0.436 40 A N 0.962 123.684 122.820 -0.164 0.000 1.883 40 A HA -0.226 4.095 4.320 0.001 0.000 0.217 40 A C 2.143 179.564 177.584 -0.271 0.000 1.186 40 A CA 1.690 53.623 52.037 -0.174 0.000 0.624 40 A CB -0.550 18.364 19.000 -0.144 0.000 0.822 40 A HN 0.275 nan 8.150 nan 0.000 0.444 41 R N 0.181 120.395 120.500 -0.477 0.000 2.091 41 R HA -0.078 4.263 4.340 0.001 0.000 0.238 41 R C 1.808 177.887 176.300 -0.369 0.000 1.136 41 R CA 1.911 57.624 56.100 -0.645 0.000 0.959 41 R CB -0.740 28.724 30.300 -1.393 0.000 0.856 41 R HN 0.614 nan 8.270 nan 0.000 0.437 42 I N 0.044 120.444 120.570 -0.283 0.000 2.179 42 I HA -0.243 3.927 4.170 0.001 0.000 0.242 42 I C 2.007 178.080 176.117 -0.073 0.000 1.088 42 I CA 1.623 62.848 61.300 -0.125 0.000 1.357 42 I CB -0.357 37.587 38.000 -0.092 0.000 1.051 42 I HN 0.300 nan 8.210 nan 0.000 0.409 43 E N 0.369 120.510 120.200 -0.098 0.000 2.110 43 E HA -0.299 4.051 4.350 0.001 0.000 0.193 43 E C 2.159 178.719 176.600 -0.067 0.000 0.988 43 E CA 1.133 57.490 56.400 -0.072 0.000 0.804 43 E CB -0.133 29.524 29.700 -0.072 0.000 0.745 43 E HN 0.483 nan 8.360 nan 0.000 0.458 44 Q N 0.183 119.930 119.800 -0.087 0.000 2.084 44 Q HA -0.250 4.091 4.340 0.001 0.000 0.202 44 Q C 2.010 178.002 176.000 -0.013 0.000 0.978 44 Q CA 1.555 57.316 55.803 -0.069 0.000 0.844 44 Q CB -0.098 28.575 28.738 -0.109 0.000 0.898 44 Q HN 0.322 nan 8.270 nan 0.000 0.426 45 H N 0.120 119.119 119.070 -0.117 0.000 2.423 45 H HA -0.102 4.454 4.556 0.000 0.000 0.297 45 H C 1.801 177.098 175.328 -0.051 0.000 1.075 45 H CA 1.405 57.408 56.048 -0.074 0.000 1.342 45 H CB -0.096 29.629 29.762 -0.062 0.000 1.395 45 H HN 0.311 nan 8.280 nan 0.000 0.530 46 L N -0.475 120.709 121.223 -0.065 0.000 2.042 46 L HA -0.145 4.195 4.340 0.001 0.000 0.210 46 L C 2.509 179.308 176.870 -0.118 0.000 1.076 46 L CA 2.103 56.878 54.840 -0.109 0.000 0.749 46 L CB -1.240 40.779 42.059 -0.067 0.000 0.893 46 L HN 0.264 nan 8.230 nan 0.000 0.432 47 S N -0.831 114.815 115.700 -0.089 0.000 2.368 47 S HA -0.226 4.244 4.470 0.001 0.000 0.225 47 S C 1.894 176.437 174.600 -0.095 0.000 1.030 47 S CA 1.580 59.733 58.200 -0.078 0.000 0.999 47 S CB -0.281 62.884 63.200 -0.057 0.000 0.844 47 S HN 0.640 nan 8.310 nan 0.000 0.459 48 E N -0.114 120.016 120.200 -0.116 0.000 2.085 48 E HA -0.112 4.239 4.350 0.001 0.000 0.194 48 E C 2.165 178.658 176.600 -0.178 0.000 0.994 48 E CA 1.776 58.100 56.400 -0.127 0.000 0.801 48 E CB -0.276 29.369 29.700 -0.092 0.000 0.743 48 E HN 0.490 nan 8.360 nan 0.000 0.453 49 T N 0.911 115.296 114.554 -0.282 0.000 2.746 49 T HA -0.126 4.224 4.350 0.001 0.000 0.267 49 T C 1.604 176.231 174.700 -0.122 0.000 1.039 49 T CA 1.037 62.999 62.100 -0.229 0.000 1.142 49 T CB -0.076 68.630 68.868 -0.271 0.000 0.866 49 T HN 0.103 nan 8.240 nan 0.000 0.444 50 K N 1.046 121.382 120.400 -0.105 0.000 2.097 50 K HA -0.100 4.221 4.320 0.001 0.000 0.206 50 K C 2.286 178.855 176.600 -0.052 0.000 1.049 50 K CA 1.342 57.587 56.287 -0.069 0.000 0.933 50 K CB -0.202 32.263 32.500 -0.058 0.000 0.717 50 K HN 0.207 nan 8.250 nan 0.000 0.442 51 N N 1.373 120.039 118.700 -0.056 0.000 2.216 51 N HA -0.139 4.601 4.740 0.001 0.000 0.183 51 N C 1.635 177.126 175.510 -0.032 0.000 1.017 51 N CA 1.147 54.174 53.050 -0.039 0.000 0.861 51 N CB 0.132 38.596 38.487 -0.040 0.000 0.986 51 N HN 0.169 nan 8.380 nan 0.000 0.428 52 Q N -0.122 119.650 119.800 -0.047 0.000 2.112 52 Q HA -0.141 4.200 4.340 0.001 0.000 0.206 52 Q C 1.987 177.989 176.000 0.004 0.000 0.987 52 Q CA 1.561 57.346 55.803 -0.030 0.000 0.858 52 Q CB -0.169 28.547 28.738 -0.037 0.000 0.905 52 Q HN 0.517 nan 8.270 nan 0.000 0.420 53 I N -0.299 120.265 120.570 -0.011 0.000 2.226 53 I HA -0.250 3.921 4.170 0.001 0.000 0.245 53 I C 2.154 178.307 176.117 0.060 0.000 1.100 53 I CA 0.794 62.094 61.300 0.001 0.000 1.374 53 I CB -0.228 37.735 38.000 -0.061 0.000 1.057 53 I HN 0.039 nan 8.210 nan 0.000 0.413 54 V N 0.399 120.331 119.914 0.030 0.000 2.427 54 V HA -0.276 3.845 4.120 0.001 0.000 0.248 54 V C 2.404 178.519 176.094 0.036 0.000 1.051 54 V CA 1.749 64.069 62.300 0.034 0.000 1.048 54 V CB -0.649 31.182 31.823 0.013 0.000 0.666 54 V HN 0.474 nan 8.190 nan 0.000 0.456 55 Q N -0.458 119.358 119.800 0.027 0.000 2.079 55 Q HA -0.135 4.205 4.340 0.001 0.000 0.200 55 Q C 2.326 178.356 176.000 0.049 0.000 0.974 55 Q CA 1.461 57.279 55.803 0.026 0.000 0.840 55 Q CB -0.240 28.502 28.738 0.006 0.000 0.898 55 Q HN 0.521 nan 8.270 nan 0.000 0.430 56 L N 0.708 121.979 121.223 0.080 0.000 2.079 56 L HA -0.223 4.118 4.340 0.001 0.000 0.210 56 L C 2.135 179.063 176.870 0.097 0.000 1.081 56 L CA 1.230 56.141 54.840 0.119 0.000 0.752 56 L CB -0.350 41.826 42.059 0.195 0.000 0.896 56 L HN 0.286 nan 8.230 nan 0.000 0.433 57 E N -0.498 119.766 120.200 0.107 0.000 2.110 57 E HA -0.215 4.135 4.350 0.001 0.000 0.193 57 E C 2.146 178.751 176.600 0.008 0.000 0.988 57 E CA 1.828 58.256 56.400 0.045 0.000 0.804 57 E CB -0.096 29.644 29.700 0.065 0.000 0.745 57 E HN 0.606 nan 8.360 nan 0.000 0.458 58 T N -0.616 113.950 114.554 0.020 0.000 2.821 58 T HA -0.090 4.260 4.350 0.001 0.000 0.267 58 T C 1.963 176.668 174.700 0.008 0.000 1.046 58 T CA 0.732 62.838 62.100 0.010 0.000 1.139 58 T CB -0.305 68.572 68.868 0.015 0.000 0.871 58 T HN 0.063 nan 8.240 nan 0.000 0.454 59 I N 0.880 121.462 120.570 0.020 0.000 2.252 59 I HA -0.047 4.123 4.170 0.001 0.000 0.245 59 I C 2.598 178.703 176.117 -0.020 0.000 1.102 59 I CA 1.008 62.324 61.300 0.026 0.000 1.385 59 I CB -0.413 37.621 38.000 0.056 0.000 1.064 59 I HN 0.211 nan 8.210 nan 0.000 0.414 60 L N 0.380 121.573 121.223 -0.050 0.000 1.989 60 L HA -0.272 4.068 4.340 0.001 0.000 0.211 60 L C 2.271 179.076 176.870 -0.108 0.000 1.071 60 L CA 1.448 56.219 54.840 -0.116 0.000 0.749 60 L CB -0.833 41.142 42.059 -0.141 0.000 0.890 60 L HN 0.282 nan 8.230 nan 0.000 0.431 61 D N -0.177 120.181 120.400 -0.069 0.000 2.104 61 D HA -0.180 4.461 4.640 0.001 0.000 0.194 61 D C 2.324 178.598 176.300 -0.045 0.000 0.994 61 D CA 1.162 55.128 54.000 -0.056 0.000 0.830 61 D CB -0.218 40.562 40.800 -0.034 0.000 0.959 61 D HN 0.199 nan 8.370 nan 0.000 0.452 62 R N 0.341 120.826 120.500 -0.025 0.000 2.152 62 R HA 0.011 4.351 4.340 0.001 0.000 0.232 62 R C 1.336 177.634 176.300 -0.003 0.000 1.117 62 R CA 0.567 56.665 56.100 -0.003 0.000 0.981 62 R CB -0.013 30.299 30.300 0.020 0.000 0.870 62 R HN 0.203 nan 8.270 nan 0.000 0.451 63 N N 0.812 119.489 118.700 -0.038 0.000 2.398 63 N HA -0.089 4.651 4.740 0.001 0.000 0.188 63 N C -0.343 175.073 175.510 -0.156 0.000 1.122 63 N CA 0.345 53.350 53.050 -0.074 0.000 0.866 63 N CB 0.259 38.653 38.487 -0.155 0.000 0.970 63 N HN 0.081 nan 8.380 nan 0.000 0.462 64 D N 0.979 121.312 120.400 -0.111 0.000 2.772 64 D HA -0.170 4.470 4.640 0.001 0.000 0.233 64 D C -0.328 175.882 176.300 -0.152 0.000 1.143 64 D CA 0.613 54.553 54.000 -0.100 0.000 0.700 64 D CB -1.372 39.397 40.800 -0.052 0.000 1.076 64 D HN 0.539 nan 8.370 nan 0.000 0.430 65 I N -4.006 116.436 120.570 -0.213 0.000 3.067 65 I HA 0.719 4.890 4.170 0.001 0.000 0.312 65 I C 0.073 176.090 176.117 -0.166 0.000 1.073 65 I CA -1.022 60.149 61.300 -0.215 0.000 1.016 65 I CB 2.284 40.081 38.000 -0.338 0.000 1.227 65 I HN -0.110 nan 8.210 nan 0.000 0.456 66 S N 0.614 116.227 115.700 -0.145 0.000 2.600 66 S HA 0.519 4.990 4.470 0.001 0.000 0.300 66 S C -0.481 174.019 174.600 -0.168 0.000 1.087 66 S CA -1.007 57.107 58.200 -0.144 0.000 0.965 66 S CB 1.613 64.752 63.200 -0.103 0.000 1.089 66 S HN 0.767 nan 8.310 nan 0.000 0.496 67 R N 0.233 120.591 120.500 -0.237 0.000 2.817 67 R HA 0.190 4.531 4.340 0.001 0.000 0.264 67 R C -0.028 176.207 176.300 -0.108 0.000 1.009 67 R CA -0.101 55.840 56.100 -0.266 0.000 1.133 67 R CB 0.100 30.138 30.300 -0.437 0.000 1.013 67 R HN 0.421 nan 8.270 nan 0.000 0.453 68 S N 1.156 116.832 115.700 -0.039 0.000 2.465 68 S HA 0.123 4.594 4.470 0.001 0.000 0.279 68 S C 1.295 175.909 174.600 0.023 0.000 1.201 68 S CA -0.878 57.321 58.200 -0.001 0.000 1.053 68 S CB 1.087 64.301 63.200 0.023 0.000 0.953 68 S HN 0.498 nan 8.310 nan 0.000 0.488 69 V N 7.120 127.041 119.914 0.012 0.000 2.287 69 V HA -0.198 3.922 4.120 0.001 0.000 0.248 69 V C 2.129 178.244 176.094 0.033 0.000 1.053 69 V CA 2.075 64.390 62.300 0.024 0.000 1.027 69 V CB -0.656 31.174 31.823 0.011 0.000 0.646 69 V HN 0.886 nan 8.190 nan 0.000 0.447 70 I N -0.493 120.093 120.570 0.028 0.000 2.179 70 I HA -0.265 3.905 4.170 0.001 0.000 0.242 70 I C 2.558 178.701 176.117 0.043 0.000 1.088 70 I CA 1.699 63.017 61.300 0.031 0.000 1.357 70 I CB -0.436 37.578 38.000 0.025 0.000 1.051 70 I HN 0.288 nan 8.210 nan 0.000 0.409 71 K N 0.495 120.927 120.400 0.054 0.000 2.057 71 K HA -0.183 4.137 4.320 0.001 0.000 0.207 71 K C 1.717 178.366 176.600 0.081 0.000 1.049 71 K CA 1.548 57.878 56.287 0.071 0.000 0.931 71 K CB -0.206 32.344 32.500 0.083 0.000 0.714 71 K HN 0.262 nan 8.250 nan 0.000 0.440 72 D N 0.463 120.919 120.400 0.092 0.000 2.077 72 D HA -0.047 4.594 4.640 0.001 0.000 0.193 72 D C 0.751 177.087 176.300 0.061 0.000 0.989 72 D CA 1.153 55.211 54.000 0.096 0.000 0.831 72 D CB 0.028 40.904 40.800 0.126 0.000 0.979 72 D HN 0.009 nan 8.370 nan 0.000 0.449 93 I N 1.760 122.267 120.570 -0.104 0.000 2.361 93 I HA -0.189 3.981 4.170 0.001 0.000 0.251 93 I C 1.983 178.044 176.117 -0.093 0.000 1.133 93 I CA 1.023 62.304 61.300 -0.033 0.000 1.413 93 I CB 0.194 38.245 38.000 0.085 0.000 1.073 93 I HN -0.067 nan 8.210 nan 0.000 0.424 94 V N 1.093 120.834 119.914 -0.288 0.000 2.323 94 V HA -0.206 3.914 4.120 0.001 0.000 0.244 94 V C 2.506 178.524 176.094 -0.128 0.000 1.041 94 V CA 1.486 63.654 62.300 -0.220 0.000 1.025 94 V CB -0.779 30.824 31.823 -0.366 0.000 0.656 94 V HN 0.320 nan 8.190 nan 0.000 0.451 95 K N 0.941 121.251 120.400 -0.148 0.000 2.097 95 K HA -0.072 4.248 4.320 0.001 0.000 0.206 95 K C 2.241 178.827 176.600 -0.022 0.000 1.049 95 K CA 1.485 57.730 56.287 -0.070 0.000 0.933 95 K CB -1.204 31.257 32.500 -0.065 0.000 0.717 95 K HN 0.518 nan 8.250 nan 0.000 0.442 96 G N 1.449 110.235 108.800 -0.023 0.000 2.440 96 G HA2 -0.283 3.677 3.960 0.001 0.000 0.218 96 G HA3 -0.283 3.677 3.960 0.001 0.000 0.218 96 G C 1.733 176.661 174.900 0.046 0.000 1.154 96 G CA 1.535 46.643 45.100 0.014 0.000 0.767 96 G HN 0.471 nan 8.290 nan 0.000 0.552 97 S N 0.526 116.256 115.700 0.050 0.000 2.368 97 S HA -0.003 4.468 4.470 0.001 0.000 0.224 97 S C 2.339 177.007 174.600 0.114 0.000 1.029 97 S CA 0.980 59.235 58.200 0.092 0.000 0.988 97 S CB -0.366 62.893 63.200 0.098 0.000 0.838 97 S HN 0.332 nan 8.310 nan 0.000 0.462 98 I N 1.905 122.521 120.570 0.077 0.000 2.127 98 I HA -0.179 3.992 4.170 0.001 0.000 0.241 98 I C 2.848 179.060 176.117 0.158 0.000 1.075 98 I CA 1.487 62.850 61.300 0.105 0.000 1.334 98 I CB -0.614 37.414 38.000 0.047 0.000 1.040 98 I HN 0.309 nan 8.210 nan 0.000 0.405 99 S N 0.593 116.358 115.700 0.108 0.000 2.370 99 S HA -0.146 4.325 4.470 0.001 0.000 0.226 99 S C 2.087 176.783 174.600 0.159 0.000 1.033 99 S CA 1.409 59.677 58.200 0.113 0.000 1.011 99 S CB -0.721 62.520 63.200 0.067 0.000 0.852 99 S HN 0.668 nan 8.310 nan 0.000 0.457 100 G N -0.043 108.849 108.800 0.154 0.000 2.421 100 G HA2 -0.252 3.708 3.960 0.001 0.000 0.216 100 G HA3 -0.252 3.708 3.960 0.001 0.000 0.216 100 G C 1.249 176.293 174.900 0.240 0.000 1.171 100 G CA 0.904 46.111 45.100 0.177 0.000 0.775 100 G HN 0.557 nan 8.290 nan 0.000 0.543 101 Y N 1.309 121.681 120.300 0.120 0.000 2.128 101 Y HA -0.175 4.374 4.550 -0.001 0.000 0.284 101 Y C 2.825 178.796 175.900 0.118 0.000 1.154 101 Y CA 1.817 59.983 58.100 0.111 0.000 1.149 101 Y CB -0.380 38.130 38.460 0.083 0.000 0.976 101 Y HN 0.039 nan 8.280 nan 0.000 0.505 102 V N -0.078 119.909 119.914 0.122 0.000 2.343 102 V HA -0.299 3.822 4.120 0.001 0.000 0.247 102 V C 2.180 178.291 176.094 0.029 0.000 1.051 102 V CA 2.099 64.412 62.300 0.022 0.000 1.036 102 V CB -1.025 30.855 31.823 0.094 0.000 0.654 102 V HN 0.511 nan 8.190 nan 0.000 0.451 103 F N 1.010 120.974 119.950 0.023 0.000 2.134 103 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 103 F C 2.512 178.370 175.800 0.096 0.000 1.097 103 F CA 1.697 59.749 58.000 0.087 0.000 1.264 103 F CB -0.045 39.008 39.000 0.090 0.000 1.001 103 F HN 0.122 nan 8.300 nan 0.000 0.479 104 E N 0.138 120.441 120.200 0.172 0.000 2.110 104 E HA -0.211 4.139 4.350 0.001 0.000 0.193 104 E C 2.164 178.703 176.600 -0.102 0.000 0.988 104 E CA 1.003 57.441 56.400 0.064 0.000 0.804 104 E CB -0.558 29.148 29.700 0.009 0.000 0.745 104 E HN 0.534 nan 8.360 nan 0.000 0.458 105 Q N -0.327 119.337 119.800 -0.226 0.000 2.167 105 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 105 Q C 2.095 178.019 176.000 -0.128 0.000 0.970 105 Q CA 0.633 56.298 55.803 -0.230 0.000 0.855 105 Q CB -0.452 28.081 28.738 -0.342 0.000 0.911 105 Q HN 0.291 nan 8.270 nan 0.000 0.438 106 F N 2.385 122.150 119.950 -0.309 0.000 2.102 106 F HA -0.166 4.362 4.527 0.003 0.000 0.298 106 F C 1.908 177.497 175.800 -0.352 0.000 1.105 106 F CA 1.557 59.343 58.000 -0.356 0.000 1.239 106 F CB -0.147 38.549 39.000 -0.507 0.000 0.991 106 F HN 0.074 nan 8.300 nan 0.000 0.474 107 E N 0.518 120.429 120.200 -0.482 0.000 2.085 107 E HA -0.246 4.104 4.350 0.001 0.000 0.194 107 E C 2.391 178.875 176.600 -0.193 0.000 0.994 107 E CA 1.895 58.056 56.400 -0.399 0.000 0.801 107 E CB -0.427 29.246 29.700 -0.044 0.000 0.743 107 E HN 0.492 nan 8.360 nan 0.000 0.453 108 I N 1.285 121.794 120.570 -0.101 0.000 2.163 108 I HA -0.298 3.872 4.170 0.001 0.000 0.243 108 I C 2.608 178.668 176.117 -0.095 0.000 1.085 108 I CA 1.176 62.452 61.300 -0.039 0.000 1.347 108 I CB -0.332 37.635 38.000 -0.055 0.000 1.044 108 I HN 0.089 nan 8.210 nan 0.000 0.408 109 A N -0.305 122.415 122.820 -0.166 0.000 1.902 109 A HA -0.284 4.037 4.320 0.001 0.000 0.217 109 A C 2.546 179.967 177.584 -0.271 0.000 1.181 109 A CA 1.817 53.749 52.037 -0.176 0.000 0.623 109 A CB -1.357 17.556 19.000 -0.145 0.000 0.818 109 A HN 0.657 nan 8.150 nan 0.000 0.443 110 C N -1.523 117.499 119.300 -0.463 0.000 2.413 110 C HA -0.155 4.305 4.460 0.001 0.000 0.276 110 C C 2.469 177.197 174.990 -0.437 0.000 1.236 110 C CA 1.440 60.102 59.018 -0.593 0.000 1.735 110 C CB -1.534 25.642 27.740 -0.939 0.000 2.031 110 C HN 0.644 nan 8.230 nan 0.000 0.474 111 Y N 1.425 121.608 120.300 -0.194 0.000 2.314 111 Y HA -0.021 4.530 4.550 0.001 0.000 0.293 111 Y C 2.870 178.726 175.900 -0.073 0.000 1.129 111 Y CA 1.853 59.893 58.100 -0.100 0.000 1.201 111 Y CB -1.122 37.297 38.460 -0.070 0.000 0.999 111 Y HN 0.319 nan 8.280 nan 0.000 0.541 112 T N -1.207 113.365 114.554 0.031 0.000 2.684 112 T HA -0.241 4.109 4.350 0.001 0.000 0.267 112 T C 2.253 176.932 174.700 -0.035 0.000 1.036 112 T CA 1.780 63.876 62.100 -0.006 0.000 1.148 112 T CB -0.526 68.319 68.868 -0.039 0.000 0.863 112 T HN 0.332 nan 8.240 nan 0.000 0.436 113 S N 0.506 116.140 115.700 -0.110 0.000 2.368 113 S HA -0.032 4.439 4.470 0.001 0.000 0.224 113 S C 1.984 176.549 174.600 -0.059 0.000 1.029 113 S CA 0.671 58.775 58.200 -0.160 0.000 0.988 113 S CB -0.428 62.564 63.200 -0.346 0.000 0.838 113 S HN 0.290 nan 8.310 nan 0.000 0.462 114 L N 1.487 122.709 121.223 -0.003 0.000 2.083 114 L HA 0.097 4.437 4.340 0.001 0.000 0.209 114 L C 2.153 179.166 176.870 0.238 0.000 1.083 114 L CA 1.486 56.447 54.840 0.201 0.000 0.752 114 L CB -0.540 41.649 42.059 0.217 0.000 0.899 114 L HN 0.366 nan 8.230 nan 0.000 0.433 115 L N -1.101 120.214 121.223 0.153 0.000 2.046 115 L HA -0.214 4.126 4.340 0.001 0.000 0.208 115 L C 2.621 179.533 176.870 0.069 0.000 1.077 115 L CA 1.285 56.190 54.840 0.109 0.000 0.747 115 L CB -0.756 41.347 42.059 0.074 0.000 0.896 115 L HN 0.358 nan 8.230 nan 0.000 0.432 116 A N -0.277 122.577 122.820 0.057 0.000 1.933 116 A HA -0.173 4.148 4.320 0.001 0.000 0.218 116 A C 2.480 180.101 177.584 0.062 0.000 1.175 116 A CA 1.699 53.760 52.037 0.040 0.000 0.628 116 A CB -0.679 18.336 19.000 0.025 0.000 0.814 116 A HN 0.426 nan 8.150 nan 0.000 0.444 117 A N -0.215 122.692 122.820 0.145 0.000 1.930 117 A HA 0.206 4.526 4.320 0.001 0.000 0.217 117 A C 2.481 179.982 177.584 -0.138 0.000 1.175 117 A CA 1.926 54.082 52.037 0.199 0.000 0.627 117 A CB -0.919 18.469 19.000 0.647 0.000 0.815 117 A HN 1.002 nan 8.150 nan 0.000 0.443 118 A N -0.084 122.625 122.820 -0.186 0.000 1.898 118 A HA -0.139 4.181 4.320 0.001 0.000 0.216 118 A C 2.104 179.523 177.584 -0.274 0.000 1.181 118 A CA 1.806 53.554 52.037 -0.481 0.000 0.620 118 A CB -0.403 18.543 19.000 -0.090 0.000 0.819 118 A HN 0.533 nan 8.150 nan 0.000 0.442 119 K N -0.168 120.163 120.400 -0.116 0.000 2.057 119 K HA -0.149 4.172 4.320 0.001 0.000 0.207 119 K C 2.135 178.686 176.600 -0.081 0.000 1.049 119 K CA 1.299 57.541 56.287 -0.074 0.000 0.931 119 K CB -0.250 32.233 32.500 -0.030 0.000 0.714 119 K HN 0.572 nan 8.250 nan 0.000 0.440 120 N N 1.114 119.770 118.700 -0.073 0.000 2.084 120 N HA -0.160 4.581 4.740 0.001 0.000 0.190 120 N C 1.599 177.054 175.510 -0.092 0.000 1.030 120 N CA 1.595 54.612 53.050 -0.055 0.000 0.849 120 N CB 0.008 38.489 38.487 -0.010 0.000 1.012 120 N HN 0.166 nan 8.380 nan 0.000 0.423 121 A N -0.327 122.385 122.820 -0.180 0.000 2.119 121 A HA 0.254 4.574 4.320 0.001 0.000 0.216 121 A C 1.466 178.958 177.584 -0.154 0.000 1.152 121 A CA 1.199 53.118 52.037 -0.197 0.000 0.708 121 A CB -0.608 18.164 19.000 -0.381 0.000 0.805 121 A HN 0.562 nan 8.150 nan 0.000 0.460 122 G N -0.327 108.381 108.800 -0.154 0.000 2.149 122 G HA2 -0.238 3.722 3.960 0.001 0.000 0.235 122 G HA3 -0.238 3.722 3.960 0.001 0.000 0.235 122 G C 0.022 174.877 174.900 -0.075 0.000 1.018 122 G CA 0.459 45.505 45.100 -0.090 0.000 0.728 122 G HN 0.541 nan 8.290 nan 0.000 0.508 123 D N 0.290 120.610 120.400 -0.133 0.000 3.057 123 D HA 0.410 5.050 4.640 0.001 0.000 0.246 123 D C 1.819 178.112 176.300 -0.013 0.000 1.238 123 D CA 0.522 54.503 54.000 -0.032 0.000 0.949 123 D CB -0.273 40.555 40.800 0.047 0.000 1.086 123 D HN 0.117 nan 8.370 nan 0.000 0.487 124 T N -0.256 114.290 114.554 -0.015 0.000 2.833 124 T HA -0.152 4.198 4.350 0.001 0.000 0.269 124 T C 1.927 176.638 174.700 0.020 0.000 1.054 124 T CA 1.276 63.374 62.100 -0.002 0.000 1.135 124 T CB -0.058 68.806 68.868 -0.006 0.000 0.869 124 T HN 0.461 nan 8.240 nan 0.000 0.466 125 A N 0.965 123.803 122.820 0.029 0.000 1.986 125 A HA -0.129 4.192 4.320 0.001 0.000 0.220 125 A C 2.458 180.072 177.584 0.050 0.000 1.171 125 A CA 1.982 54.042 52.037 0.037 0.000 0.640 125 A CB -0.572 18.453 19.000 0.041 0.000 0.811 125 A HN 0.467 nan 8.150 nan 0.000 0.451 126 S N -1.004 114.740 115.700 0.074 0.000 2.548 126 S HA 0.160 4.630 4.470 0.001 0.000 0.215 126 S C 1.509 176.156 174.600 0.079 0.000 0.976 126 S CA 0.258 58.514 58.200 0.094 0.000 0.908 126 S CB -0.302 62.999 63.200 0.169 0.000 0.781 126 S HN 0.529 nan 8.310 nan 0.000 0.519 127 I N 2.283 122.888 120.570 0.058 0.000 2.163 127 I HA -0.135 4.036 4.170 0.001 0.000 0.243 127 I C -1.018 175.118 176.117 0.031 0.000 1.085 127 I CA 1.234 62.562 61.300 0.046 0.000 1.347 127 I CB -0.986 37.031 38.000 0.028 0.000 1.044 127 I HN 0.179 nan 8.210 nan 0.000 0.408 128 P HA -0.102 nan 4.420 nan 0.000 0.218 128 P C 1.589 178.891 177.300 0.005 0.000 1.149 128 P CA 1.417 64.525 63.100 0.013 0.000 0.817 128 P CB -0.069 31.638 31.700 0.013 0.000 0.785 129 T N -0.548 114.012 114.554 0.010 0.000 2.777 129 T HA -0.053 4.297 4.350 0.001 0.000 0.266 129 T C 1.741 176.420 174.700 -0.035 0.000 1.040 129 T CA 1.044 63.141 62.100 -0.005 0.000 1.141 129 T CB -0.813 68.063 68.868 0.013 0.000 0.868 129 T HN 0.065 nan 8.240 nan 0.000 0.444 130 I N 0.916 121.481 120.570 -0.008 0.000 2.315 130 I HA -0.124 4.046 4.170 0.001 0.000 0.248 130 I C 2.572 178.632 176.117 -0.096 0.000 1.117 130 I CA 1.275 62.547 61.300 -0.047 0.000 1.404 130 I CB -0.369 37.681 38.000 0.083 0.000 1.071 130 I HN 0.292 nan 8.210 nan 0.000 0.419 131 E N 0.970 121.149 120.200 -0.035 0.000 2.110 131 E HA -0.201 4.149 4.350 0.001 0.000 0.193 131 E C 2.368 178.940 176.600 -0.047 0.000 0.988 131 E CA 1.221 57.603 56.400 -0.030 0.000 0.804 131 E CB -0.148 29.550 29.700 -0.004 0.000 0.745 131 E HN 0.523 nan 8.360 nan 0.000 0.458 132 A N 1.126 123.917 122.820 -0.049 0.000 1.902 132 A HA -0.170 4.151 4.320 0.001 0.000 0.217 132 A C 2.155 179.696 177.584 -0.072 0.000 1.181 132 A CA 1.051 53.066 52.037 -0.038 0.000 0.623 132 A CB -0.549 18.434 19.000 -0.029 0.000 0.818 132 A HN 0.131 nan 8.150 nan 0.000 0.443 133 I N -0.749 119.721 120.570 -0.165 0.000 2.179 133 I HA -0.238 3.932 4.170 0.001 0.000 0.242 133 I C 2.448 178.407 176.117 -0.264 0.000 1.088 133 I CA 1.351 62.482 61.300 -0.280 0.000 1.357 133 I CB -0.384 37.277 38.000 -0.565 0.000 1.051 133 I HN 0.405 nan 8.210 nan 0.000 0.409 134 L N 1.347 122.399 121.223 -0.285 0.000 2.042 134 L HA -0.237 4.104 4.340 0.001 0.000 0.210 134 L C 2.092 178.949 176.870 -0.023 0.000 1.076 134 L CA 1.998 56.769 54.840 -0.115 0.000 0.749 134 L CB -0.988 41.043 42.059 -0.047 0.000 0.893 134 L HN 0.206 nan 8.230 nan 0.000 0.432 135 N N 0.009 118.706 118.700 -0.005 0.000 2.223 135 N HA -0.169 4.571 4.740 0.001 0.000 0.185 135 N C 1.720 177.334 175.510 0.174 0.000 1.016 135 N CA 1.451 54.534 53.050 0.055 0.000 0.863 135 N CB -0.145 38.394 38.487 0.087 0.000 0.983 135 N HN 0.561 nan 8.380 nan 0.000 0.429 136 E N 0.673 120.961 120.200 0.147 0.000 2.058 136 E HA -0.157 4.194 4.350 0.001 0.000 0.194 136 E C 1.599 178.319 176.600 0.200 0.000 0.997 136 E CA 0.918 57.438 56.400 0.200 0.000 0.801 136 E CB 0.020 29.820 29.700 0.166 0.000 0.746 136 E HN 0.351 nan 8.360 nan 0.000 0.450 137 E N 1.147 121.440 120.200 0.155 0.000 2.077 137 E HA -0.181 4.169 4.350 0.001 0.000 0.193 137 E C 1.921 178.548 176.600 0.045 0.000 0.989 137 E CA 1.019 57.496 56.400 0.129 0.000 0.800 137 E CB -0.208 29.580 29.700 0.146 0.000 0.746 137 E HN 0.246 nan 8.360 nan 0.000 0.452 138 K N 0.109 120.519 120.400 0.017 0.000 2.032 138 K HA -0.094 4.226 4.320 0.001 0.000 0.209 138 K C 1.419 177.994 176.600 -0.043 0.000 1.048 138 K CA 0.825 57.085 56.287 -0.045 0.000 0.927 138 K CB -0.245 32.186 32.500 -0.116 0.000 0.712 138 K HN 0.258 nan 8.250 nan 0.000 0.441 142 D N -0.736 119.798 120.400 0.224 0.000 2.116 142 D HA -0.228 4.412 4.640 0.001 0.000 0.193 142 D C 1.591 178.029 176.300 0.231 0.000 0.998 142 D CA 1.939 56.056 54.000 0.195 0.000 0.836 142 D CB -0.148 40.729 40.800 0.128 0.000 0.951 142 D HN 0.629 nan 8.370 nan 0.000 0.449 143 W N 1.205 122.585 121.300 0.132 0.000 2.358 143 W HA -0.119 4.541 4.660 -0.000 0.000 0.303 143 W C 2.477 179.130 176.519 0.223 0.000 1.208 143 W CA 1.071 58.525 57.345 0.182 0.000 1.274 143 W CB -0.368 29.137 29.460 0.076 0.000 1.138 143 W HN -0.023 nan 8.180 nan 0.000 0.515 144 L N -0.287 121.229 121.223 0.488 0.000 1.994 144 L HA -0.231 4.109 4.340 0.001 0.000 0.208 144 L C 2.380 179.305 176.870 0.090 0.000 1.071 144 L CA 1.406 56.463 54.840 0.362 0.000 0.745 144 L CB -1.114 41.178 42.059 0.388 0.000 0.892 144 L HN 0.013 nan 8.230 nan 0.000 0.431 145 I N -0.509 120.052 120.570 -0.015 0.000 2.315 145 I HA -0.258 3.912 4.170 0.001 0.000 0.248 145 I C 2.567 178.567 176.117 -0.196 0.000 1.117 145 I CA 1.441 62.571 61.300 -0.282 0.000 1.404 145 I CB -0.325 37.420 38.000 -0.425 0.000 1.071 145 I HN 0.266 nan 8.210 nan 0.000 0.419 146 Q N -0.264 119.428 119.800 -0.179 0.000 2.226 146 Q HA -0.176 4.165 4.340 0.001 0.000 0.204 146 Q C 1.559 177.256 176.000 -0.505 0.000 0.975 146 Q CA 1.387 56.987 55.803 -0.339 0.000 0.866 146 Q CB -0.436 28.060 28.738 -0.402 0.000 0.915 146 Q HN 0.699 nan 8.270 nan 0.000 0.440 147 H N -1.063 117.797 119.070 -0.350 0.000 2.586 147 H HA 0.223 4.779 4.556 0.000 0.000 0.273 147 H C 1.847 177.127 175.328 -0.080 0.000 0.997 147 H CA -0.210 55.660 56.048 -0.297 0.000 1.177 147 H CB 0.594 29.962 29.762 -0.657 0.000 1.471 147 H HN 0.157 nan 8.280 nan 0.000 0.538 148 I N 1.480 122.039 120.570 -0.018 0.000 2.286 148 I HA -0.151 4.019 4.170 0.001 0.000 0.248 148 I C -0.642 175.476 176.117 0.002 0.000 1.115 148 I CA 0.885 62.185 61.300 -0.000 0.000 1.392 148 I CB -0.800 37.151 38.000 -0.080 0.000 1.065 148 I HN 0.135 nan 8.210 nan 0.000 0.418 149 P HA -0.171 nan 4.420 nan 0.000 0.217 149 P C 1.495 178.795 177.300 -0.000 0.000 1.150 149 P CA 1.368 64.450 63.100 -0.030 0.000 0.832 149 P CB 0.012 31.674 31.700 -0.064 0.000 0.787 150 Q N -1.311 118.499 119.800 0.017 0.000 2.079 150 Q HA -0.095 4.246 4.340 0.001 0.000 0.200 150 Q C 2.036 178.052 176.000 0.026 0.000 0.974 150 Q CA 1.725 57.542 55.803 0.023 0.000 0.840 150 Q CB -0.707 28.078 28.738 0.078 0.000 0.898 150 Q HN 0.225 nan 8.270 nan 0.000 0.430 151 T N 0.220 114.865 114.554 0.152 0.000 2.746 151 T HA -0.145 4.206 4.350 0.001 0.000 0.267 151 T C 1.879 176.651 174.700 0.119 0.000 1.039 151 T CA 1.735 63.941 62.100 0.177 0.000 1.142 151 T CB -0.392 68.641 68.868 0.274 0.000 0.866 151 T HN 0.331 nan 8.240 nan 0.000 0.444 152 T N 1.458 116.064 114.554 0.087 0.000 2.708 152 T HA -0.110 4.240 4.350 0.001 0.000 0.266 152 T C 1.998 176.773 174.700 0.125 0.000 1.037 152 T CA 1.527 63.684 62.100 0.096 0.000 1.146 152 T CB -0.281 68.614 68.868 0.046 0.000 0.865 152 T HN 0.407 nan 8.240 nan 0.000 0.435 153 E N 1.482 121.718 120.200 0.060 0.000 2.051 153 E HA -0.110 4.241 4.350 0.001 0.000 0.192 153 E C 2.174 178.789 176.600 0.025 0.000 0.991 153 E CA 1.407 57.826 56.400 0.031 0.000 0.799 153 E CB -0.127 29.571 29.700 -0.003 0.000 0.748 153 E HN 0.317 nan 8.360 nan 0.000 0.449 154 K N -0.576 119.828 120.400 0.006 0.000 2.032 154 K HA -0.177 4.143 4.320 0.001 0.000 0.209 154 K C 2.189 178.817 176.600 0.047 0.000 1.048 154 K CA 1.513 57.788 56.287 -0.019 0.000 0.927 154 K CB -0.503 31.940 32.500 -0.094 0.000 0.712 154 K HN 0.216 nan 8.250 nan 0.000 0.441 155 F N 2.031 121.965 119.950 -0.025 0.000 2.126 155 F HA -0.193 4.335 4.527 0.001 0.000 0.299 155 F C 1.897 177.693 175.800 -0.008 0.000 1.096 155 F CA 1.302 59.299 58.000 -0.005 0.000 1.255 155 F CB -0.230 38.778 39.000 0.012 0.000 0.997 155 F HN -0.085 nan 8.300 nan 0.000 0.479 156 L N -0.128 121.112 121.223 0.029 0.000 2.046 156 L HA -0.233 4.107 4.340 0.001 0.000 0.208 156 L C 2.488 179.276 176.870 -0.137 0.000 1.077 156 L CA 1.388 56.183 54.840 -0.075 0.000 0.747 156 L CB -0.687 41.402 42.059 0.050 0.000 0.896 156 L HN 0.192 nan 8.230 nan 0.000 0.432 157 I N -0.447 120.069 120.570 -0.090 0.000 2.226 157 I HA -0.319 3.852 4.170 0.001 0.000 0.245 157 I C 2.848 178.891 176.117 -0.124 0.000 1.100 157 I CA 1.280 62.528 61.300 -0.086 0.000 1.374 157 I CB -0.300 37.664 38.000 -0.059 0.000 1.057 157 I HN 0.234 nan 8.210 nan 0.000 0.413 158 R N 0.965 121.367 120.500 -0.163 0.000 2.096 158 R HA -0.180 4.161 4.340 0.001 0.000 0.235 158 R C 2.545 178.705 176.300 -0.232 0.000 1.127 158 R CA 1.813 57.808 56.100 -0.174 0.000 0.968 158 R CB -0.200 30.000 30.300 -0.166 0.000 0.861 158 R HN 0.450 nan 8.270 nan 0.000 0.440 159 S N -0.051 115.425 115.700 -0.374 0.000 2.400 159 S HA -0.225 4.246 4.470 0.001 0.000 0.232 159 S C 1.886 176.375 174.600 -0.185 0.000 1.025 159 S CA 1.501 59.491 58.200 -0.351 0.000 0.993 159 S CB -0.209 62.705 63.200 -0.476 0.000 0.808 159 S HN 0.620 nan 8.310 nan 0.000 0.478 160 E N 0.875 120.988 120.200 -0.144 0.000 2.033 160 E HA -0.101 4.249 4.350 0.001 0.000 0.189 160 E C 1.942 178.497 176.600 -0.074 0.000 0.979 160 E CA 1.477 57.824 56.400 -0.089 0.000 0.802 160 E CB -0.496 29.162 29.700 -0.070 0.000 0.763 160 E HN 0.573 nan 8.360 nan 0.000 0.449 161 T N 0.905 115.413 114.554 -0.078 0.000 2.720 161 T HA -0.151 4.199 4.350 0.001 0.000 0.268 161 T C 0.850 175.518 174.700 -0.054 0.000 1.037 161 T CA 1.522 63.586 62.100 -0.059 0.000 1.144 161 T CB -0.811 68.022 68.868 -0.058 0.000 0.864 161 T HN 0.546 nan 8.240 nan 0.000 0.444 162 D N 0.000 120.360 120.400 -0.067 0.000 6.856 162 D HA 0.000 4.640 4.640 0.001 0.000 0.175 162 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 162 D CB 0.000 40.762 40.800 -0.063 0.000 0.688 162 D HN 0.000 nan 8.370 nan 0.000 0.683