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 2p76_1_D DATA FIRST_RESID 44 DATA SEQUENCE QWHTNLTNER FTTIAHRGAS GYAPEHTFQA YDKSHNELKA SYIEIDLQRT DATA SEQUENCE KDGHLVAMHD ETVNRTTNGH GKVEDYTLDE LKQLDAGSWF NKKYPKYARA DATA SEQUENCE SYKNAKVPTL DEILERYGPN ANYYIETKSP DVYPGMEEQL LASLKKHHLL DATA SEQUENCE NNNKLKNGHV MIQSFSDESL KKIHRQNKHV PLVKLVDKGE LQQFNDQRLK DATA SEQUENCE EIRSYAIGLG PDYTDLTEQN THHLKDLGFI VHPYTVNEKA DMLRLNKYGV DATA SEQUENCE DGVFTNFADK YKEVIKE 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 44 Q HA 0.000 nan 4.340 nan 0.000 0.214 44 Q C 0.000 175.997 176.000 -0.004 0.000 1.003 44 Q CA 0.000 55.739 55.803 -0.107 0.000 1.022 44 Q CB 0.000 28.678 28.738 -0.099 0.000 1.108 45 W N 1.111 122.328 121.300 -0.139 0.000 2.353 45 W HA 0.565 5.225 4.660 0.000 0.000 0.377 45 W C 0.582 176.976 176.519 -0.208 0.000 1.375 45 W CA -0.637 56.612 57.345 -0.160 0.000 1.503 45 W CB 0.381 29.799 29.460 -0.069 0.000 1.345 45 W HN 0.142 nan 8.180 nan 0.000 0.683 46 H N 0.434 119.622 119.070 0.197 0.000 2.467 46 H HA 0.364 4.920 4.556 0.000 0.000 0.331 46 H C -0.002 175.375 175.328 0.080 0.000 1.120 46 H CA 0.205 56.306 56.048 0.089 0.000 1.270 46 H CB 1.274 31.049 29.762 0.021 0.000 1.466 46 H HN 0.118 nan 8.280 nan 0.000 0.504 47 T N 0.440 115.119 114.554 0.208 0.000 2.908 47 T HA 0.249 4.599 4.350 0.000 0.000 0.290 47 T C 0.279 175.053 174.700 0.123 0.000 1.034 47 T CA -1.264 60.914 62.100 0.129 0.000 1.010 47 T CB 1.338 70.254 68.868 0.080 0.000 1.068 47 T HN 0.404 nan 8.240 nan 0.000 0.481 48 N N 1.279 120.057 118.700 0.130 0.000 2.167 48 N HA -0.055 4.685 4.740 0.000 0.000 0.258 48 N C 1.204 176.786 175.510 0.120 0.000 1.241 48 N CA 0.114 53.263 53.050 0.165 0.000 0.829 48 N CB 0.452 39.056 38.487 0.196 0.000 1.072 48 N HN 0.586 nan 8.380 nan 0.000 0.466 49 L N 0.910 122.209 121.223 0.126 0.000 2.376 49 L HA -0.108 4.232 4.340 0.000 0.000 0.219 49 L C 2.201 179.108 176.870 0.062 0.000 1.133 49 L CA 0.950 55.844 54.840 0.089 0.000 0.816 49 L CB -0.674 41.439 42.059 0.091 0.000 0.933 49 L HN 0.655 nan 8.230 nan 0.000 0.449 50 T N -3.754 110.837 114.554 0.061 0.000 3.113 50 T HA -0.075 4.275 4.350 0.000 0.000 0.263 50 T C 1.148 175.842 174.700 -0.009 0.000 1.143 50 T CA 0.749 62.835 62.100 -0.023 0.000 1.090 50 T CB -0.264 68.558 68.868 -0.076 0.000 0.922 50 T HN 0.400 nan 8.240 nan 0.000 0.521 51 N N 0.736 119.451 118.700 0.025 0.000 2.901 51 N HA -0.172 4.568 4.740 0.000 0.000 0.248 51 N C -0.967 174.551 175.510 0.014 0.000 1.044 51 N CA 0.911 53.974 53.050 0.022 0.000 0.847 51 N CB -1.676 36.819 38.487 0.013 0.000 1.127 51 N HN 0.795 nan 8.380 nan 0.000 0.562 52 E N -0.294 119.919 120.200 0.021 0.000 2.266 52 E HA 0.258 4.608 4.350 0.000 0.000 0.277 52 E C 0.979 177.578 176.600 -0.002 0.000 1.018 52 E CA -0.745 55.667 56.400 0.020 0.000 0.840 52 E CB 1.222 30.945 29.700 0.039 0.000 1.082 52 E HN 0.201 nan 8.360 nan 0.000 0.395 53 R N 2.063 122.534 120.500 -0.048 0.000 2.073 53 R HA 0.004 4.344 4.340 0.000 0.000 0.229 53 R C -0.352 175.698 176.300 -0.416 0.000 1.120 53 R CA 1.430 57.394 56.100 -0.227 0.000 0.967 53 R CB 0.176 30.326 30.300 -0.249 0.000 0.862 53 R HN 0.429 nan 8.270 nan 0.000 0.436 54 F N -0.245 119.748 119.950 0.073 0.000 2.499 54 F HA 0.347 4.874 4.527 -0.000 0.000 0.333 54 F C -0.130 175.733 175.800 0.105 0.000 1.138 54 F CA -0.779 57.283 58.000 0.103 0.000 0.945 54 F CB 1.877 40.902 39.000 0.041 0.000 1.181 54 F HN -0.237 nan 8.300 nan 0.000 0.435 55 T N 2.020 116.732 114.554 0.264 0.000 2.875 55 T HA 0.430 4.780 4.350 0.000 0.000 0.284 55 T C -0.174 174.614 174.700 0.146 0.000 0.995 55 T CA -0.207 61.985 62.100 0.152 0.000 1.060 55 T CB 0.538 69.471 68.868 0.109 0.000 0.967 55 T HN 0.550 nan 8.240 nan 0.000 0.476 56 T N 6.328 120.964 114.554 0.136 0.000 2.853 56 T HA 0.421 4.771 4.350 0.000 0.000 0.317 56 T C 0.139 174.823 174.700 -0.026 0.000 1.059 56 T CA -0.344 61.821 62.100 0.107 0.000 0.954 56 T CB -0.280 68.707 68.868 0.198 0.000 0.994 56 T HN 0.514 nan 8.240 nan 0.000 0.479 57 I N 2.883 123.312 120.570 -0.235 0.000 2.301 57 I HA 0.339 4.509 4.170 0.000 0.000 0.292 57 I C 0.921 176.944 176.117 -0.157 0.000 1.046 57 I CA -0.774 60.344 61.300 -0.303 0.000 1.282 57 I CB 0.816 38.234 38.000 -0.969 0.000 1.409 57 I HN 0.571 nan 8.210 nan 0.000 0.484 58 A N 6.493 129.296 122.820 -0.029 0.000 2.899 58 A HA 0.000 4.320 4.320 0.000 0.000 0.287 58 A C 0.586 178.211 177.584 0.068 0.000 1.715 58 A CA -0.145 51.897 52.037 0.009 0.000 1.393 58 A CB -0.881 18.134 19.000 0.025 0.000 1.070 58 A HN 0.797 nan 8.150 nan 0.000 0.587 59 H N 2.813 121.863 119.070 -0.032 0.000 3.257 59 H HA -0.046 4.510 4.556 0.000 0.000 0.256 59 H C 0.381 175.662 175.328 -0.079 0.000 0.885 59 H CA 0.736 56.796 56.048 0.019 0.000 1.406 59 H CB -0.074 29.689 29.762 0.001 0.000 1.506 59 H HN 0.843 nan 8.280 nan 0.000 0.527 60 R N 2.162 122.535 120.500 -0.212 0.000 3.770 60 R HA -0.246 4.094 4.340 0.000 0.000 0.305 60 R C 0.905 177.016 176.300 -0.314 0.000 1.184 60 R CA 0.473 56.278 56.100 -0.493 0.000 0.823 60 R CB -2.006 27.695 30.300 -0.998 0.000 1.285 60 R HN 1.084 nan 8.270 nan 0.000 0.499 61 G N -0.646 108.146 108.800 -0.014 0.000 2.508 61 G HA2 -0.112 3.848 3.960 0.000 0.000 0.220 61 G HA3 -0.112 3.848 3.960 0.000 0.000 0.220 61 G C 0.003 174.820 174.900 -0.138 0.000 1.287 61 G CA 0.081 45.182 45.100 0.002 0.000 0.916 61 G HN 0.835 nan 8.290 nan 0.000 0.574 62 A N 0.036 122.756 122.820 -0.168 0.000 3.033 62 A HA 0.635 4.955 4.320 0.000 0.000 0.250 62 A C 1.962 179.312 177.584 -0.389 0.000 1.633 62 A CA 1.674 53.599 52.037 -0.186 0.000 1.290 62 A CB -0.658 18.326 19.000 -0.027 0.000 1.048 62 A HN 2.053 nan 8.150 nan 0.000 0.648 63 S N 0.832 116.269 115.700 -0.439 0.000 2.393 63 S HA -0.222 4.248 4.470 0.000 0.000 0.234 63 S C 2.015 176.253 174.600 -0.603 0.000 1.064 63 S CA 2.415 60.319 58.200 -0.494 0.000 1.088 63 S CB -0.316 62.639 63.200 -0.409 0.000 0.939 63 S HN 0.860 nan 8.310 nan 0.000 0.448 64 G N -1.821 106.410 108.800 -0.948 0.000 2.534 64 G HA2 -0.041 3.919 3.960 0.000 0.000 0.217 64 G HA3 -0.041 3.919 3.960 0.000 0.000 0.217 64 G C 0.832 175.172 174.900 -0.934 0.000 1.128 64 G CA 0.715 45.090 45.100 -1.209 0.000 0.784 64 G HN 0.642 nan 8.290 nan 0.000 0.542 65 Y N -0.282 119.733 120.300 -0.475 0.000 2.444 65 Y HA 0.623 5.173 4.550 -0.000 0.000 0.252 65 Y C 1.188 176.898 175.900 -0.318 0.000 1.091 65 Y CA -0.621 57.266 58.100 -0.355 0.000 1.276 65 Y CB 0.330 38.648 38.460 -0.235 0.000 1.170 65 Y HN 0.255 nan 8.280 nan 0.000 0.517 66 A N 0.598 122.981 122.820 -0.728 0.000 2.527 66 A HA 0.654 4.974 4.320 0.000 0.000 0.293 66 A C -2.838 173.676 177.584 -1.783 0.000 1.117 66 A CA -2.031 49.162 52.037 -1.406 0.000 0.723 66 A CB 0.888 19.404 19.000 -0.807 0.000 1.313 66 A HN -0.177 nan 8.150 nan 0.000 0.411 67 P HA 0.086 nan 4.420 nan 0.000 0.260 67 P C -0.162 176.881 177.300 -0.429 0.000 1.207 67 P CA 0.349 62.922 63.100 -0.877 0.000 0.780 67 P CB -0.138 31.230 31.700 -0.553 0.000 0.789 68 E N 4.038 124.119 120.200 -0.199 0.000 2.565 68 E HA -0.197 4.153 4.350 0.000 0.000 0.268 68 E C -0.176 176.233 176.600 -0.320 0.000 1.000 68 E CA -0.065 56.133 56.400 -0.337 0.000 0.964 68 E CB -0.508 29.031 29.700 -0.270 0.000 0.955 68 E HN 0.464 nan 8.360 nan 0.000 0.459 69 H N -0.131 118.716 119.070 -0.372 0.000 2.604 69 H HA -0.159 4.397 4.556 0.000 0.000 0.321 69 H C -0.437 174.647 175.328 -0.407 0.000 1.132 69 H CA 1.390 57.197 56.048 -0.402 0.000 1.129 69 H CB -2.198 27.530 29.762 -0.056 0.000 1.526 69 H HN 0.787 nan 8.280 nan 0.000 0.415 70 T N -4.149 110.077 114.554 -0.547 0.000 2.883 70 T HA 0.471 4.821 4.350 0.000 0.000 0.301 70 T C 0.999 175.618 174.700 -0.134 0.000 1.158 70 T CA -0.962 60.973 62.100 -0.276 0.000 1.007 70 T CB 1.219 69.952 68.868 -0.226 0.000 1.186 70 T HN -0.139 nan 8.240 nan 0.000 0.499 71 F N 1.028 120.996 119.950 0.030 0.000 2.154 71 F HA -0.070 4.457 4.527 0.000 0.000 0.301 71 F C 2.601 178.462 175.800 0.103 0.000 1.087 71 F CA 1.235 59.357 58.000 0.203 0.000 1.274 71 F CB -1.375 37.728 39.000 0.172 0.000 1.009 71 F HN 0.604 nan 8.300 nan 0.000 0.485 72 Q N 0.121 120.018 119.800 0.163 0.000 2.014 72 Q HA -0.172 4.168 4.340 0.000 0.000 0.207 72 Q C 2.556 178.518 176.000 -0.062 0.000 0.993 72 Q CA 2.287 58.114 55.803 0.039 0.000 0.850 72 Q CB -0.983 27.693 28.738 -0.103 0.000 0.916 72 Q HN 0.347 nan 8.270 nan 0.000 0.417 73 A N -0.494 122.168 122.820 -0.264 0.000 1.940 73 A HA -0.208 4.112 4.320 0.000 0.000 0.219 73 A C 1.775 179.265 177.584 -0.156 0.000 1.176 73 A CA 1.592 53.432 52.037 -0.330 0.000 0.631 73 A CB -0.821 17.855 19.000 -0.540 0.000 0.814 73 A HN 0.431 nan 8.150 nan 0.000 0.446 74 Y N 0.375 120.682 120.300 0.011 0.000 2.220 74 Y HA -0.102 4.448 4.550 -0.000 0.000 0.291 74 Y C 2.243 178.105 175.900 -0.064 0.000 1.129 74 Y CA 0.658 58.712 58.100 -0.076 0.000 1.161 74 Y CB -0.730 37.690 38.460 -0.067 0.000 0.997 74 Y HN 0.292 nan 8.280 nan 0.000 0.522 75 D N 0.207 120.774 120.400 0.278 0.000 2.123 75 D HA -0.180 4.460 4.640 0.000 0.000 0.196 75 D C 2.121 178.509 176.300 0.148 0.000 0.992 75 D CA 1.426 55.585 54.000 0.264 0.000 0.833 75 D CB -0.168 40.777 40.800 0.242 0.000 0.954 75 D HN 0.259 nan 8.370 nan 0.000 0.455 76 K N 0.624 121.083 120.400 0.099 0.000 2.002 76 K HA -0.133 4.187 4.320 0.000 0.000 0.209 76 K C 2.183 178.818 176.600 0.059 0.000 1.048 76 K CA 1.875 58.202 56.287 0.066 0.000 0.930 76 K CB -0.046 32.484 32.500 0.051 0.000 0.714 76 K HN 0.113 nan 8.250 nan 0.000 0.438 77 S N -0.787 114.946 115.700 0.056 0.000 2.402 77 S HA -0.176 4.294 4.470 0.000 0.000 0.229 77 S C 1.990 176.622 174.600 0.053 0.000 1.021 77 S CA 1.315 59.546 58.200 0.051 0.000 0.974 77 S CB -0.447 62.776 63.200 0.038 0.000 0.800 77 S HN 0.503 nan 8.310 nan 0.000 0.484 78 H N 1.714 120.742 119.070 -0.069 0.000 2.370 78 H HA 0.289 4.845 4.556 0.000 0.000 0.304 78 H C 1.853 177.157 175.328 -0.040 0.000 1.055 78 H CA 1.762 57.745 56.048 -0.108 0.000 1.373 78 H CB -0.495 29.116 29.762 -0.251 0.000 1.423 78 H HN 0.516 nan 8.280 nan 0.000 0.533 79 N N -0.484 118.179 118.700 -0.062 0.000 2.197 79 N HA -0.063 4.677 4.740 0.000 0.000 0.184 79 N C 1.693 177.163 175.510 -0.067 0.000 1.030 79 N CA 0.785 53.780 53.050 -0.091 0.000 0.851 79 N CB 0.262 38.769 38.487 0.034 0.000 1.003 79 N HN 0.380 nan 8.380 nan 0.000 0.430 80 E N 1.227 121.416 120.200 -0.018 0.000 2.011 80 E HA -0.002 4.348 4.350 0.000 0.000 0.191 80 E C 1.726 178.313 176.600 -0.021 0.000 0.979 80 E CA 0.577 56.968 56.400 -0.014 0.000 0.822 80 E CB 0.055 29.757 29.700 0.004 0.000 0.782 80 E HN 0.176 nan 8.360 nan 0.000 0.459 81 L N 0.652 121.875 121.223 0.001 0.000 2.456 81 L HA -0.024 4.316 4.340 0.000 0.000 0.224 81 L C 0.350 177.215 176.870 -0.008 0.000 1.148 81 L CA 0.528 55.376 54.840 0.015 0.000 0.825 81 L CB -0.539 41.559 42.059 0.064 0.000 0.937 81 L HN 0.200 nan 8.230 nan 0.000 0.450 82 K N 0.142 120.515 120.400 -0.046 0.000 3.419 82 K HA -0.175 4.145 4.320 0.000 0.000 0.272 82 K C 0.243 176.816 176.600 -0.045 0.000 0.973 82 K CA 0.304 56.540 56.287 -0.085 0.000 0.749 82 K CB -1.547 30.901 32.500 -0.088 0.000 1.403 82 K HN 0.392 nan 8.250 nan 0.000 0.456 83 A N 0.472 123.284 122.820 -0.013 0.000 2.304 83 A HA 0.404 4.724 4.320 0.000 0.000 0.271 83 A C 1.434 179.004 177.584 -0.024 0.000 1.091 83 A CA -0.039 52.003 52.037 0.007 0.000 0.812 83 A CB 0.689 19.706 19.000 0.028 0.000 1.056 83 A HN 0.328 nan 8.150 nan 0.000 0.489 84 S N -0.696 114.981 115.700 -0.038 0.000 2.368 84 S HA -0.018 4.452 4.470 0.000 0.000 0.225 84 S C -0.049 174.344 174.600 -0.344 0.000 1.030 84 S CA 1.444 59.542 58.200 -0.170 0.000 0.999 84 S CB -0.366 62.771 63.200 -0.104 0.000 0.844 84 S HN 0.617 nan 8.310 nan 0.000 0.459 85 Y N -0.694 119.565 120.300 -0.069 0.000 2.570 85 Y HA 0.562 5.112 4.550 -0.000 0.000 0.345 85 Y C -0.319 175.516 175.900 -0.108 0.000 1.014 85 Y CA -1.082 56.971 58.100 -0.079 0.000 1.063 85 Y CB 1.115 39.589 38.460 0.022 0.000 1.272 85 Y HN -0.064 nan 8.280 nan 0.000 0.477 86 I N 2.373 122.951 120.570 0.013 0.000 2.330 86 I HA 0.185 4.355 4.170 0.000 0.000 0.286 86 I C -0.201 175.978 176.117 0.104 0.000 1.025 86 I CA -0.523 60.718 61.300 -0.097 0.000 1.197 86 I CB 0.808 38.535 38.000 -0.455 0.000 1.358 86 I HN 0.486 nan 8.210 nan 0.000 0.467 87 E N 7.912 128.226 120.200 0.189 0.000 2.194 87 E HA 0.414 4.764 4.350 0.000 0.000 0.284 87 E C -0.980 175.842 176.600 0.370 0.000 1.035 87 E CA -0.333 56.239 56.400 0.286 0.000 0.836 87 E CB 1.121 30.987 29.700 0.276 0.000 1.070 87 E HN 0.506 nan 8.360 nan 0.000 0.401 88 I N 3.473 124.231 120.570 0.313 0.000 2.509 88 I HA 0.243 4.413 4.170 0.000 0.000 0.293 88 I C -0.289 175.889 176.117 0.102 0.000 1.020 88 I CA -0.865 60.578 61.300 0.238 0.000 1.088 88 I CB 1.860 39.925 38.000 0.108 0.000 1.267 88 I HN 0.214 nan 8.210 nan 0.000 0.430 89 D N 6.991 127.295 120.400 -0.159 0.000 2.256 89 D HA 0.481 5.121 4.640 0.000 0.000 0.240 89 D C -0.511 175.665 176.300 -0.208 0.000 1.062 89 D CA -0.236 53.679 54.000 -0.143 0.000 0.832 89 D CB 2.252 43.004 40.800 -0.081 0.000 1.135 89 D HN 0.255 nan 8.370 nan 0.000 0.484 90 L N 2.423 123.574 121.223 -0.120 0.000 2.307 90 L HA 0.363 4.703 4.340 0.000 0.000 0.282 90 L C 0.410 177.164 176.870 -0.193 0.000 1.051 90 L CA -0.546 54.203 54.840 -0.151 0.000 0.804 90 L CB 1.005 42.986 42.059 -0.129 0.000 1.197 90 L HN 0.108 nan 8.230 nan 0.000 0.431 91 Q N 2.560 122.198 119.800 -0.270 0.000 2.553 91 Q HA 0.564 4.904 4.340 0.000 0.000 0.293 91 Q C -1.301 174.380 176.000 -0.531 0.000 1.038 91 Q CA -0.832 54.740 55.803 -0.384 0.000 0.777 91 Q CB 3.322 31.994 28.738 -0.110 0.000 1.487 91 Q HN 0.498 nan 8.270 nan 0.000 0.426 92 R N -0.103 119.984 120.500 -0.688 0.000 2.686 92 R HA 0.568 4.908 4.340 0.000 0.000 0.283 92 R C -0.342 175.948 176.300 -0.017 0.000 0.978 92 R CA -0.207 55.684 56.100 -0.349 0.000 0.897 92 R CB 1.510 31.540 30.300 -0.450 0.000 1.192 92 R HN 0.844 nan 8.270 nan 0.000 0.457 93 T N -0.463 114.116 114.554 0.042 0.000 2.788 93 T HA 0.122 4.472 4.350 0.000 0.000 0.280 93 T C 1.164 175.939 174.700 0.125 0.000 0.984 93 T CA -0.594 61.576 62.100 0.116 0.000 0.972 93 T CB 1.127 70.083 68.868 0.146 0.000 1.039 93 T HN 0.716 nan 8.240 nan 0.000 0.530 94 K N 0.352 120.831 120.400 0.133 0.000 2.063 94 K HA -0.168 4.152 4.320 0.000 0.000 0.208 94 K C 0.902 177.547 176.600 0.076 0.000 1.048 94 K CA 1.943 58.290 56.287 0.099 0.000 0.928 94 K CB -0.415 32.134 32.500 0.082 0.000 0.713 94 K HN 0.825 nan 8.250 nan 0.000 0.442 95 D N -1.064 119.392 120.400 0.093 0.000 2.434 95 D HA 0.103 4.743 4.640 0.000 0.000 0.232 95 D C 0.709 176.994 176.300 -0.024 0.000 1.166 95 D CA 0.454 54.490 54.000 0.060 0.000 0.830 95 D CB 0.020 40.885 40.800 0.108 0.000 0.960 95 D HN 0.369 nan 8.370 nan 0.000 0.497 96 G N 0.647 109.440 108.800 -0.012 0.000 2.179 96 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 96 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 96 G C -0.159 174.641 174.900 -0.167 0.000 1.010 96 G CA -0.164 44.886 45.100 -0.083 0.000 0.736 96 G HN 0.578 nan 8.290 nan 0.000 0.513 97 H N -0.412 118.644 119.070 -0.024 0.000 2.620 97 H HA 0.351 4.907 4.556 -0.000 0.000 0.313 97 H C 1.016 176.297 175.328 -0.077 0.000 1.075 97 H CA -0.318 55.708 56.048 -0.037 0.000 1.397 97 H CB 1.010 30.760 29.762 -0.019 0.000 1.446 97 H HN 0.163 nan 8.280 nan 0.000 0.493 98 L N 4.495 125.727 121.223 0.015 0.000 2.410 98 L HA 0.119 4.459 4.340 0.000 0.000 0.273 98 L C 0.475 177.326 176.870 -0.033 0.000 1.144 98 L CA -0.222 54.578 54.840 -0.066 0.000 0.863 98 L CB 0.480 42.494 42.059 -0.076 0.000 1.140 98 L HN 0.336 nan 8.230 nan 0.000 0.463 99 V N 0.760 120.626 119.914 -0.078 0.000 3.102 99 V HA 0.867 4.987 4.120 0.000 0.000 0.312 99 V C -0.189 175.848 176.094 -0.097 0.000 1.135 99 V CA -1.008 61.255 62.300 -0.062 0.000 1.022 99 V CB 1.822 33.610 31.823 -0.059 0.000 1.056 99 V HN 0.735 nan 8.190 nan 0.000 0.436 100 A N 4.021 126.798 122.820 -0.073 0.000 2.276 100 A HA 0.889 5.209 4.320 0.000 0.000 0.300 100 A C -0.424 177.040 177.584 -0.200 0.000 1.235 100 A CA -0.397 51.544 52.037 -0.159 0.000 0.867 100 A CB 0.338 19.331 19.000 -0.012 0.000 1.137 100 A HN 1.448 nan 8.150 nan 0.000 0.527 101 M N 2.079 121.504 119.600 -0.290 0.000 2.389 101 M HA 0.211 4.691 4.480 0.000 0.000 0.291 101 M C -0.174 176.083 176.300 -0.071 0.000 1.128 101 M CA -0.500 54.729 55.300 -0.119 0.000 0.942 101 M CB 1.467 34.023 32.600 -0.073 0.000 1.783 101 M HN 0.998 nan 8.290 nan 0.000 0.501 102 H N 1.721 120.806 119.070 0.026 0.000 2.307 102 H HA 0.128 4.684 4.556 0.000 0.000 0.303 102 H C -0.272 175.063 175.328 0.012 0.000 1.073 102 H CA 2.209 58.285 56.048 0.047 0.000 1.338 102 H CB 0.462 30.277 29.762 0.088 0.000 1.389 102 H HN 0.610 nan 8.280 nan 0.000 0.503 103 D N 0.083 120.493 120.400 0.016 0.000 2.383 103 D HA 0.015 4.655 4.640 0.000 0.000 0.248 103 D C 0.935 177.214 176.300 -0.034 0.000 1.170 103 D CA -0.065 53.913 54.000 -0.037 0.000 0.977 103 D CB 0.658 41.456 40.800 -0.004 0.000 1.120 103 D HN 0.497 nan 8.370 nan 0.000 0.481 104 E N -0.597 119.591 120.200 -0.020 0.000 2.481 104 E HA 0.016 4.366 4.350 0.000 0.000 0.195 104 E C 0.236 176.851 176.600 0.026 0.000 1.047 104 E CA 0.457 56.874 56.400 0.027 0.000 0.867 104 E CB 0.150 29.849 29.700 -0.001 0.000 0.858 104 E HN 0.449 nan 8.360 nan 0.000 0.513 105 T N -1.734 112.814 114.554 -0.010 0.000 2.887 105 T HA 0.286 4.636 4.350 0.000 0.000 0.288 105 T C 1.000 175.664 174.700 -0.059 0.000 1.021 105 T CA -0.824 61.267 62.100 -0.015 0.000 1.000 105 T CB 2.052 70.898 68.868 -0.036 0.000 1.034 105 T HN -0.073 nan 8.240 nan 0.000 0.467 106 V N -0.189 119.685 119.914 -0.067 0.000 3.461 106 V HA 0.028 4.148 4.120 0.000 0.000 0.267 106 V C 1.752 177.777 176.094 -0.115 0.000 1.186 106 V CA 0.668 62.889 62.300 -0.132 0.000 1.154 106 V CB -1.518 30.158 31.823 -0.244 0.000 0.802 106 V HN 0.723 nan 8.190 nan 0.000 0.474 107 N N 2.032 120.665 118.700 -0.111 0.000 2.021 107 N HA -0.241 4.499 4.740 0.000 0.000 0.198 107 N C 1.937 177.362 175.510 -0.141 0.000 1.041 107 N CA 2.572 55.526 53.050 -0.161 0.000 0.862 107 N CB -0.547 37.748 38.487 -0.320 0.000 1.048 107 N HN 0.598 nan 8.380 nan 0.000 0.427 108 R N -0.075 120.308 120.500 -0.195 0.000 2.081 108 R HA -0.061 4.279 4.340 0.000 0.000 0.235 108 R C 0.999 176.974 176.300 -0.541 0.000 1.131 108 R CA 1.799 57.740 56.100 -0.265 0.000 0.960 108 R CB -0.217 29.931 30.300 -0.253 0.000 0.856 108 R HN 0.477 nan 8.270 nan 0.000 0.436 109 T N -2.534 111.629 114.554 -0.653 0.000 3.134 109 T HA 0.153 4.503 4.350 0.000 0.000 0.260 109 T C 0.244 174.641 174.700 -0.505 0.000 1.027 109 T CA 0.052 61.447 62.100 -1.174 0.000 0.913 109 T CB 0.386 68.674 68.868 -0.966 0.000 1.046 109 T HN 0.326 nan 8.240 nan 0.000 0.553 110 T N -0.791 113.653 114.554 -0.183 0.000 2.787 110 T HA 0.394 4.744 4.350 0.000 0.000 0.297 110 T C -0.230 174.521 174.700 0.086 0.000 1.221 110 T CA -0.738 61.366 62.100 0.008 0.000 1.006 110 T CB 1.270 70.104 68.868 -0.056 0.000 1.328 110 T HN 0.023 nan 8.240 nan 0.000 0.509 111 N N -0.107 118.654 118.700 0.101 0.000 2.362 111 N HA 0.278 5.018 4.740 0.000 0.000 0.211 111 N C 0.477 176.046 175.510 0.098 0.000 1.170 111 N CA -0.307 52.807 53.050 0.106 0.000 0.828 111 N CB 0.044 38.586 38.487 0.092 0.000 1.034 111 N HN 0.918 nan 8.380 nan 0.000 0.475 112 G N -1.101 107.775 108.800 0.128 0.000 2.714 112 G HA2 0.522 4.482 3.960 0.000 0.000 0.292 112 G HA3 0.522 4.482 3.960 0.000 0.000 0.292 112 G C -1.581 173.552 174.900 0.389 0.000 1.308 112 G CA -0.589 44.629 45.100 0.195 0.000 0.964 112 G HN 0.338 nan 8.290 nan 0.000 0.484 113 H N -1.447 117.730 119.070 0.178 0.000 2.821 113 H HA 0.624 5.180 4.556 0.000 0.000 0.373 113 H C 0.234 175.706 175.328 0.239 0.000 1.165 113 H CA -0.151 55.983 56.048 0.143 0.000 1.154 113 H CB 2.415 32.229 29.762 0.087 0.000 1.765 113 H HN 1.245 nan 8.280 nan 0.000 0.549 114 G N 1.590 110.536 108.800 0.245 0.000 2.381 114 G HA2 -0.113 3.847 3.960 0.000 0.000 0.672 114 G HA3 -0.113 3.847 3.960 0.000 0.000 0.672 114 G C -1.507 173.516 174.900 0.204 0.000 1.324 114 G CA -1.116 44.118 45.100 0.225 0.000 0.975 114 G HN 0.432 nan 8.290 nan 0.000 0.593 115 K N 0.326 120.822 120.400 0.160 0.000 2.218 115 K HA 0.412 4.732 4.320 0.000 0.000 0.276 115 K C 1.652 178.386 176.600 0.223 0.000 1.022 115 K CA -0.297 56.069 56.287 0.130 0.000 0.946 115 K CB 2.037 34.581 32.500 0.073 0.000 1.000 115 K HN 0.333 nan 8.250 nan 0.000 0.468 116 V N 2.268 122.282 119.914 0.166 0.000 2.324 116 V HA -0.299 3.821 4.120 0.000 0.000 0.250 116 V C 2.244 178.478 176.094 0.233 0.000 1.060 116 V CA 2.339 64.738 62.300 0.165 0.000 1.042 116 V CB -0.900 30.986 31.823 0.105 0.000 0.650 116 V HN 0.909 nan 8.190 nan 0.000 0.450 117 E N -0.238 120.094 120.200 0.219 0.000 2.515 117 E HA -0.201 4.149 4.350 0.000 0.000 0.201 117 E C 1.030 177.716 176.600 0.142 0.000 1.071 117 E CA 1.133 57.650 56.400 0.195 0.000 0.880 117 E CB -0.237 29.582 29.700 0.198 0.000 0.828 117 E HN 0.559 nan 8.360 nan 0.000 0.540 118 D N -0.200 120.290 120.400 0.151 0.000 2.350 118 D HA 0.034 4.674 4.640 0.000 0.000 0.213 118 D C -0.528 175.750 176.300 -0.036 0.000 1.031 118 D CA 0.365 54.385 54.000 0.033 0.000 0.861 118 D CB 0.149 40.929 40.800 -0.032 0.000 0.926 118 D HN 0.233 nan 8.370 nan 0.000 0.520 119 Y N 0.579 120.903 120.300 0.039 0.000 2.387 119 Y HA 0.231 4.781 4.550 0.000 0.000 0.336 119 Y C 1.131 177.055 175.900 0.041 0.000 1.067 119 Y CA -0.914 57.206 58.100 0.035 0.000 1.114 119 Y CB 1.332 39.810 38.460 0.029 0.000 1.208 119 Y HN -0.283 nan 8.280 nan 0.000 0.458 120 T N 0.074 114.739 114.554 0.185 0.000 2.922 120 T HA 0.160 4.510 4.350 0.000 0.000 0.285 120 T C 0.929 175.707 174.700 0.132 0.000 1.005 120 T CA -0.828 61.355 62.100 0.138 0.000 1.061 120 T CB 1.138 70.062 68.868 0.094 0.000 1.007 120 T HN 0.645 nan 8.240 nan 0.000 0.502 121 L N 0.924 122.207 121.223 0.100 0.000 2.051 121 L HA -0.147 4.193 4.340 0.000 0.000 0.214 121 L C 2.176 179.036 176.870 -0.017 0.000 1.076 121 L CA 2.066 56.899 54.840 -0.012 0.000 0.758 121 L CB -1.114 40.801 42.059 -0.240 0.000 0.890 121 L HN 0.921 nan 8.230 nan 0.000 0.433 122 D N -0.736 119.667 120.400 0.004 0.000 2.123 122 D HA -0.216 4.424 4.640 0.000 0.000 0.196 122 D C 1.917 178.245 176.300 0.047 0.000 0.992 122 D CA 1.648 55.655 54.000 0.012 0.000 0.833 122 D CB 0.192 41.005 40.800 0.022 0.000 0.954 122 D HN 0.621 nan 8.370 nan 0.000 0.455 123 E N 0.035 120.294 120.200 0.099 0.000 2.072 123 E HA -0.150 4.200 4.350 0.000 0.000 0.190 123 E C 2.174 178.886 176.600 0.188 0.000 0.982 123 E CA 0.189 56.690 56.400 0.169 0.000 0.803 123 E CB -0.067 29.771 29.700 0.230 0.000 0.755 123 E HN 0.133 nan 8.360 nan 0.000 0.453 124 L N 1.573 122.881 121.223 0.141 0.000 2.127 124 L HA -0.167 4.173 4.340 0.000 0.000 0.211 124 L C 1.795 178.629 176.870 -0.061 0.000 1.089 124 L CA 1.625 56.434 54.840 -0.052 0.000 0.757 124 L CB -0.067 41.945 42.059 -0.077 0.000 0.899 124 L HN -0.118 nan 8.230 nan 0.000 0.434 125 K N -0.597 119.788 120.400 -0.025 0.000 2.442 125 K HA -0.061 4.259 4.320 0.000 0.000 0.198 125 K C 1.860 178.453 176.600 -0.012 0.000 1.042 125 K CA 0.505 56.770 56.287 -0.036 0.000 0.958 125 K CB -0.029 32.449 32.500 -0.036 0.000 0.766 125 K HN 0.464 nan 8.250 nan 0.000 0.474 126 Q N 0.144 119.953 119.800 0.015 0.000 2.269 126 Q HA 0.115 4.455 4.340 0.000 0.000 0.201 126 Q C 1.060 177.076 176.000 0.026 0.000 0.946 126 Q CA 0.244 56.065 55.803 0.031 0.000 0.877 126 Q CB -0.035 28.739 28.738 0.060 0.000 0.963 126 Q HN 0.290 nan 8.270 nan 0.000 0.472 127 L N 1.676 122.900 121.223 0.002 0.000 2.479 127 L HA 0.012 4.352 4.340 0.000 0.000 0.270 127 L C 0.664 177.543 176.870 0.014 0.000 1.236 127 L CA 0.114 54.951 54.840 -0.006 0.000 0.823 127 L CB 0.122 42.130 42.059 -0.086 0.000 1.098 127 L HN 0.027 nan 8.230 nan 0.000 0.500 128 D N 0.815 121.243 120.400 0.047 0.000 2.427 128 D HA 0.324 4.964 4.640 0.000 0.000 0.226 128 D C 0.040 176.418 176.300 0.130 0.000 1.076 128 D CA -0.335 53.716 54.000 0.084 0.000 0.849 128 D CB 1.845 42.708 40.800 0.105 0.000 1.052 128 D HN 0.563 nan 8.370 nan 0.000 0.515 129 A N 2.665 125.559 122.820 0.123 0.000 2.379 129 A HA 0.421 4.741 4.320 0.000 0.000 0.236 129 A C 1.316 179.121 177.584 0.368 0.000 1.272 129 A CA 0.413 52.569 52.037 0.198 0.000 0.886 129 A CB 0.408 19.450 19.000 0.071 0.000 0.962 129 A HN 0.581 nan 8.150 nan 0.000 0.504 130 G N -1.504 107.454 108.800 0.263 0.000 2.834 130 G HA2 0.104 4.064 3.960 0.000 0.000 0.198 130 G HA3 0.104 4.064 3.960 0.000 0.000 0.198 130 G C 1.473 176.406 174.900 0.056 0.000 1.070 130 G CA 0.987 46.154 45.100 0.112 0.000 0.771 130 G HN 0.334 nan 8.290 nan 0.000 0.601 131 S N 1.225 117.021 115.700 0.160 0.000 2.381 131 S HA -0.200 4.270 4.470 0.000 0.000 0.230 131 S C 2.018 176.675 174.600 0.094 0.000 1.052 131 S CA 1.900 60.182 58.200 0.137 0.000 1.068 131 S CB -0.582 62.709 63.200 0.153 0.000 0.918 131 S HN 0.750 nan 8.310 nan 0.000 0.448 132 W N 1.161 122.550 121.300 0.147 0.000 2.331 132 W HA -0.219 4.441 4.660 0.000 0.000 0.291 132 W C 1.777 178.410 176.519 0.189 0.000 1.214 132 W CA 0.886 58.312 57.345 0.134 0.000 1.228 132 W CB -1.232 28.297 29.460 0.115 0.000 1.135 132 W HN 0.335 nan 8.180 nan 0.000 0.537 133 F N 3.334 122.457 119.950 -1.377 0.000 2.146 133 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 133 F C 2.211 177.844 175.800 -0.277 0.000 1.096 133 F CA 2.262 59.569 58.000 -1.156 0.000 1.275 133 F CB -0.803 37.550 39.000 -1.078 0.000 1.008 133 F HN -0.271 nan 8.300 nan 0.000 0.480 134 N N 0.900 119.573 118.700 -0.045 0.000 2.104 134 N HA -0.230 4.510 4.740 0.000 0.000 0.190 134 N C 1.906 177.358 175.510 -0.096 0.000 1.024 134 N CA 1.550 54.602 53.050 0.005 0.000 0.853 134 N CB -0.577 37.965 38.487 0.091 0.000 1.008 134 N HN 0.380 nan 8.380 nan 0.000 0.424 135 K N 1.204 121.559 120.400 -0.075 0.000 2.097 135 K HA -0.072 4.248 4.320 0.000 0.000 0.205 135 K C 1.910 178.424 176.600 -0.144 0.000 1.050 135 K CA 1.127 57.376 56.287 -0.062 0.000 0.938 135 K CB 0.095 32.604 32.500 0.014 0.000 0.718 135 K HN 0.027 nan 8.250 nan 0.000 0.442 136 K N -0.716 119.538 120.400 -0.243 0.000 2.243 136 K HA -0.059 4.261 4.320 0.000 0.000 0.201 136 K C -0.264 175.852 176.600 -0.805 0.000 1.051 136 K CA 0.700 56.710 56.287 -0.462 0.000 0.970 136 K CB 0.313 32.546 32.500 -0.445 0.000 0.755 136 K HN 0.087 nan 8.250 nan 0.000 0.465 137 Y N -0.002 120.055 120.300 -0.405 0.000 2.562 137 Y HA 0.291 4.841 4.550 -0.000 0.000 0.363 137 Y C -2.216 173.520 175.900 -0.273 0.000 0.991 137 Y CA -2.437 55.444 58.100 -0.365 0.000 1.121 137 Y CB 1.386 39.473 38.460 -0.621 0.000 1.159 137 Y HN 0.097 nan 8.280 nan 0.000 0.651 138 P HA -0.253 nan 4.420 nan 0.000 0.218 138 P C 1.337 178.600 177.300 -0.062 0.000 1.146 138 P CA 1.727 64.786 63.100 -0.069 0.000 0.820 138 P CB 0.277 31.933 31.700 -0.073 0.000 0.778 139 K N -2.185 118.145 120.400 -0.117 0.000 2.439 139 K HA -0.094 4.226 4.320 0.000 0.000 0.197 139 K C 0.717 177.141 176.600 -0.293 0.000 1.041 139 K CA 1.292 57.433 56.287 -0.244 0.000 0.970 139 K CB -0.422 31.854 32.500 -0.374 0.000 0.773 139 K HN 0.142 nan 8.250 nan 0.000 0.479 140 Y N 0.462 120.834 120.300 0.120 0.000 2.500 140 Y HA 0.420 4.970 4.550 -0.000 0.000 0.246 140 Y C 0.791 176.856 175.900 0.275 0.000 1.146 140 Y CA -0.786 57.462 58.100 0.246 0.000 1.230 140 Y CB 0.254 38.966 38.460 0.421 0.000 1.214 140 Y HN 0.122 nan 8.280 nan 0.000 0.526 141 A N 1.589 124.560 122.820 0.252 0.000 2.614 141 A HA 0.256 4.576 4.320 0.000 0.000 0.231 141 A C 0.366 177.940 177.584 -0.016 0.000 1.076 141 A CA 0.528 52.668 52.037 0.172 0.000 0.767 141 A CB 0.037 19.071 19.000 0.056 0.000 1.012 141 A HN 0.486 nan 8.150 nan 0.000 0.512 142 R N 0.107 120.490 120.500 -0.195 0.000 2.563 142 R HA 0.461 4.801 4.340 0.000 0.000 0.262 142 R C 0.609 176.748 176.300 -0.269 0.000 1.128 142 R CA 0.100 55.942 56.100 -0.430 0.000 0.969 142 R CB 0.837 30.489 30.300 -1.081 0.000 1.251 142 R HN 1.007 nan 8.270 nan 0.000 0.442 143 A N 1.664 124.400 122.820 -0.141 0.000 1.940 143 A HA -0.179 4.141 4.320 0.000 0.000 0.219 143 A C 1.673 179.249 177.584 -0.013 0.000 1.176 143 A CA 2.163 54.172 52.037 -0.047 0.000 0.631 143 A CB -0.613 18.368 19.000 -0.030 0.000 0.814 143 A HN 0.837 nan 8.150 nan 0.000 0.446 144 S N -1.406 114.263 115.700 -0.051 0.000 2.442 144 S HA -0.164 4.306 4.470 0.000 0.000 0.236 144 S C 1.683 176.398 174.600 0.193 0.000 1.007 144 S CA 1.196 59.425 58.200 0.047 0.000 0.965 144 S CB -0.688 62.535 63.200 0.038 0.000 0.773 144 S HN 0.540 nan 8.310 nan 0.000 0.504 145 Y N 1.931 122.250 120.300 0.031 0.000 2.421 145 Y HA 0.275 4.825 4.550 -0.000 0.000 0.292 145 Y C 1.272 177.190 175.900 0.029 0.000 1.136 145 Y CA -0.545 57.564 58.100 0.016 0.000 1.255 145 Y CB -0.773 37.700 38.460 0.021 0.000 0.991 145 Y HN 0.304 nan 8.280 nan 0.000 0.552 146 K N 1.594 122.110 120.400 0.193 0.000 2.448 146 K HA -0.092 4.228 4.320 0.000 0.000 0.278 146 K C 0.653 177.318 176.600 0.109 0.000 1.009 146 K CA 0.260 56.626 56.287 0.132 0.000 0.995 146 K CB 0.089 32.646 32.500 0.095 0.000 0.917 146 K HN 0.224 nan 8.250 nan 0.000 0.481 147 N N -0.389 118.369 118.700 0.097 0.000 2.741 147 N HA -0.192 4.548 4.740 0.000 0.000 0.250 147 N C -0.741 174.804 175.510 0.059 0.000 1.115 147 N CA 0.903 53.997 53.050 0.074 0.000 0.724 147 N CB -0.826 37.698 38.487 0.061 0.000 1.090 147 N HN 0.726 nan 8.380 nan 0.000 0.558 148 A N 0.229 123.087 122.820 0.065 0.000 2.483 148 A HA 0.338 4.658 4.320 0.000 0.000 0.238 148 A C 0.757 178.334 177.584 -0.012 0.000 1.070 148 A CA 0.407 52.458 52.037 0.023 0.000 0.770 148 A CB 0.622 19.621 19.000 -0.002 0.000 1.008 148 A HN 0.113 nan 8.150 nan 0.000 0.497 149 K N 0.726 121.078 120.400 -0.080 0.000 2.166 149 K HA 0.509 4.829 4.320 0.000 0.000 0.245 149 K C -0.597 175.902 176.600 -0.169 0.000 0.967 149 K CA -0.812 55.406 56.287 -0.116 0.000 0.863 149 K CB 1.575 33.990 32.500 -0.142 0.000 1.107 149 K HN 0.373 nan 8.250 nan 0.000 0.436 150 V N 4.528 124.359 119.914 -0.138 0.000 2.555 150 V HA 0.175 4.295 4.120 0.000 0.000 0.286 150 V C -1.844 174.142 176.094 -0.179 0.000 1.044 150 V CA -1.101 61.122 62.300 -0.129 0.000 1.026 150 V CB 0.898 32.656 31.823 -0.109 0.000 0.981 150 V HN 0.649 nan 8.190 nan 0.000 0.480 151 P HA 0.352 nan 4.420 nan 0.000 0.293 151 P C -0.536 176.748 177.300 -0.027 0.000 1.291 151 P CA -0.366 62.633 63.100 -0.168 0.000 0.867 151 P CB 1.672 33.294 31.700 -0.130 0.000 1.074 152 T N -0.500 114.052 114.554 -0.004 0.000 2.918 152 T HA 0.163 4.513 4.350 0.000 0.000 0.283 152 T C 1.241 175.969 174.700 0.046 0.000 1.001 152 T CA -0.688 61.421 62.100 0.014 0.000 1.041 152 T CB 0.526 69.401 68.868 0.012 0.000 1.028 152 T HN 0.206 nan 8.240 nan 0.000 0.511 153 L N 0.812 122.043 121.223 0.015 0.000 2.079 153 L HA 0.023 4.363 4.340 0.000 0.000 0.210 153 L C 2.014 178.852 176.870 -0.053 0.000 1.081 153 L CA 2.075 56.903 54.840 -0.021 0.000 0.752 153 L CB -1.138 40.893 42.059 -0.047 0.000 0.896 153 L HN 0.942 nan 8.230 nan 0.000 0.433 154 D N -0.677 119.722 120.400 -0.001 0.000 2.084 154 D HA -0.214 4.426 4.640 0.000 0.000 0.194 154 D C 2.022 178.297 176.300 -0.042 0.000 0.990 154 D CA 1.604 55.608 54.000 0.006 0.000 0.826 154 D CB 0.013 40.889 40.800 0.126 0.000 0.971 154 D HN 0.529 nan 8.370 nan 0.000 0.453 155 E N -0.153 120.085 120.200 0.063 0.000 2.085 155 E HA -0.188 4.162 4.350 0.000 0.000 0.194 155 E C 2.347 179.019 176.600 0.120 0.000 0.994 155 E CA 0.814 57.303 56.400 0.149 0.000 0.801 155 E CB -0.098 29.791 29.700 0.316 0.000 0.743 155 E HN 0.446 nan 8.360 nan 0.000 0.453 156 I N 1.031 121.699 120.570 0.164 0.000 2.142 156 I HA -0.303 3.867 4.170 0.000 0.000 0.240 156 I C 2.440 178.570 176.117 0.021 0.000 1.078 156 I CA 1.158 62.572 61.300 0.190 0.000 1.343 156 I CB -0.345 37.751 38.000 0.161 0.000 1.046 156 I HN 0.115 nan 8.210 nan 0.000 0.405 157 L N 0.293 121.371 121.223 -0.241 0.000 2.046 157 L HA -0.231 4.109 4.340 0.000 0.000 0.208 157 L C 2.617 179.262 176.870 -0.374 0.000 1.077 157 L CA 1.384 55.936 54.840 -0.480 0.000 0.747 157 L CB -0.690 40.801 42.059 -0.947 0.000 0.896 157 L HN 0.280 nan 8.230 nan 0.000 0.432 158 E N 0.899 120.864 120.200 -0.391 0.000 2.033 158 E HA -0.281 4.069 4.350 0.000 0.000 0.199 158 E C 2.280 178.788 176.600 -0.154 0.000 1.011 158 E CA 1.692 58.012 56.400 -0.133 0.000 0.815 158 E CB -0.149 29.533 29.700 -0.031 0.000 0.755 158 E HN 0.188 nan 8.360 nan 0.000 0.451 159 R N -1.341 118.972 120.500 -0.311 0.000 2.070 159 R HA -0.160 4.180 4.340 0.000 0.000 0.233 159 R C 1.833 177.747 176.300 -0.643 0.000 1.137 159 R CA 1.833 57.570 56.100 -0.605 0.000 0.945 159 R CB -0.357 29.279 30.300 -1.106 0.000 0.845 159 R HN 0.326 nan 8.270 nan 0.000 0.430 160 Y N -0.178 120.091 120.300 -0.052 0.000 2.490 160 Y HA 0.293 4.843 4.550 0.000 0.000 0.281 160 Y C 1.160 177.091 175.900 0.052 0.000 1.174 160 Y CA 0.405 58.480 58.100 -0.042 0.000 1.295 160 Y CB 0.006 38.330 38.460 -0.227 0.000 1.062 160 Y HN 0.391 nan 8.280 nan 0.000 0.522 161 G N 1.507 110.390 108.800 0.139 0.000 2.888 161 G HA2 -0.234 3.726 3.960 0.000 0.000 0.441 161 G HA3 -0.234 3.726 3.960 0.000 0.000 0.441 161 G C -1.676 173.371 174.900 0.245 0.000 1.461 161 G CA -0.362 44.835 45.100 0.161 0.000 0.897 161 G HN 0.160 nan 8.290 nan 0.000 0.547 162 P HA 0.007 nan 4.420 nan 0.000 0.242 162 P C 0.806 178.170 177.300 0.106 0.000 1.197 162 P CA 0.825 64.021 63.100 0.160 0.000 0.765 162 P CB 0.094 31.860 31.700 0.110 0.000 0.936 163 N N -0.467 118.336 118.700 0.172 0.000 2.282 163 N HA 0.112 4.852 4.740 0.000 0.000 0.185 163 N C 0.984 176.670 175.510 0.293 0.000 1.099 163 N CA 0.018 53.205 53.050 0.230 0.000 0.878 163 N CB 0.426 39.011 38.487 0.164 0.000 0.993 163 N HN 0.125 nan 8.380 nan 0.000 0.481 164 A N 0.904 123.829 122.820 0.176 0.000 2.267 164 A HA 0.398 4.718 4.320 0.000 0.000 0.271 164 A C 0.110 177.572 177.584 -0.204 0.000 1.131 164 A CA -0.118 51.837 52.037 -0.137 0.000 0.818 164 A CB 0.312 18.977 19.000 -0.559 0.000 1.118 164 A HN 0.111 nan 8.150 nan 0.000 0.501 165 N N -0.647 117.738 118.700 -0.524 0.000 2.346 165 N HA 0.491 5.231 4.740 0.000 0.000 0.289 165 N C -1.913 173.443 175.510 -0.257 0.000 1.027 165 N CA 0.026 52.862 53.050 -0.356 0.000 0.864 165 N CB 1.380 39.395 38.487 -0.786 0.000 1.370 165 N HN 0.537 nan 8.380 nan 0.000 0.481 166 Y N 0.518 120.993 120.300 0.292 0.000 2.409 166 Y HA 0.369 4.919 4.550 0.000 0.000 0.339 166 Y C -0.577 175.490 175.900 0.278 0.000 1.033 166 Y CA -0.864 57.388 58.100 0.254 0.000 1.094 166 Y CB 1.766 40.282 38.460 0.093 0.000 1.210 166 Y HN 0.437 nan 8.280 nan 0.000 0.456 167 Y N 3.898 124.336 120.300 0.230 0.000 2.555 167 Y HA 0.539 5.089 4.550 -0.000 0.000 0.326 167 Y C -0.892 175.078 175.900 0.117 0.000 0.984 167 Y CA -0.724 57.405 58.100 0.048 0.000 1.298 167 Y CB 0.482 38.885 38.460 -0.095 0.000 1.094 167 Y HN 0.483 nan 8.280 nan 0.000 0.500 168 I N 4.011 124.690 120.570 0.183 0.000 2.359 168 I HA 0.302 4.472 4.170 0.000 0.000 0.294 168 I C -0.282 175.897 176.117 0.104 0.000 0.987 168 I CA -0.668 60.713 61.300 0.135 0.000 1.225 168 I CB 1.724 39.760 38.000 0.060 0.000 1.366 168 I HN 0.491 nan 8.210 nan 0.000 0.466 169 E N 4.818 125.077 120.200 0.099 0.000 2.166 169 E HA 0.425 4.775 4.350 0.000 0.000 0.275 169 E C -0.825 175.791 176.600 0.028 0.000 0.941 169 E CA -0.559 55.878 56.400 0.062 0.000 0.784 169 E CB 1.420 31.162 29.700 0.070 0.000 1.115 169 E HN 0.705 nan 8.360 nan 0.000 0.399 170 T N 1.259 115.830 114.554 0.028 0.000 2.940 170 T HA 0.565 4.915 4.350 0.000 0.000 0.288 170 T C -0.141 174.600 174.700 0.068 0.000 1.033 170 T CA -0.962 61.158 62.100 0.034 0.000 1.033 170 T CB 1.832 70.715 68.868 0.026 0.000 1.079 170 T HN 0.218 nan 8.240 nan 0.000 0.496 171 K N 0.570 121.028 120.400 0.098 0.000 2.632 171 K HA 0.669 4.989 4.320 0.000 0.000 0.267 171 K C 0.270 176.924 176.600 0.090 0.000 1.028 171 K CA -0.788 55.569 56.287 0.116 0.000 1.045 171 K CB 0.401 33.002 32.500 0.169 0.000 1.400 171 K HN 0.631 nan 8.250 nan 0.000 0.522 172 S N 2.185 117.923 115.700 0.062 0.000 2.549 172 S HA 0.099 4.569 4.470 0.000 0.000 0.279 172 S C -1.932 172.687 174.600 0.033 0.000 1.321 172 S CA -0.870 57.350 58.200 0.034 0.000 1.054 172 S CB 0.621 63.825 63.200 0.006 0.000 0.899 172 S HN 0.311 nan 8.310 nan 0.000 0.497 173 P HA -0.124 nan 4.420 nan 0.000 0.234 173 P C 0.855 178.160 177.300 0.009 0.000 1.162 173 P CA 0.801 63.912 63.100 0.018 0.000 0.759 173 P CB 0.064 31.764 31.700 -0.000 0.000 0.813 174 D N -1.602 118.793 120.400 -0.007 0.000 2.394 174 D HA -0.042 4.598 4.640 0.000 0.000 0.226 174 D C 1.839 178.102 176.300 -0.061 0.000 0.990 174 D CA 0.374 54.358 54.000 -0.028 0.000 0.902 174 D CB -0.835 39.945 40.800 -0.034 0.000 1.038 174 D HN 0.041 nan 8.370 nan 0.000 0.499 175 V N -0.418 119.443 119.914 -0.087 0.000 2.358 175 V HA -0.113 4.007 4.120 0.000 0.000 0.246 175 V C 0.096 175.982 176.094 -0.347 0.000 1.047 175 V CA 1.176 63.332 62.300 -0.240 0.000 1.035 175 V CB -0.488 31.173 31.823 -0.270 0.000 0.658 175 V HN 0.172 nan 8.190 nan 0.000 0.452 176 Y N 0.542 120.832 120.300 -0.017 0.000 2.535 176 Y HA 0.500 5.050 4.550 -0.000 0.000 0.351 176 Y C -2.511 173.378 175.900 -0.018 0.000 1.050 176 Y CA -3.180 54.910 58.100 -0.017 0.000 1.168 176 Y CB 0.387 38.836 38.460 -0.017 0.000 1.116 176 Y HN 0.248 nan 8.280 nan 0.000 0.654 177 P HA 0.087 nan 4.420 nan 0.000 0.258 177 P C 1.008 178.337 177.300 0.049 0.000 1.172 177 P CA 1.876 65.008 63.100 0.053 0.000 0.762 177 P CB 0.565 32.280 31.700 0.025 0.000 0.764 178 G N 3.170 111.987 108.800 0.029 0.000 2.213 178 G HA2 -0.353 3.607 3.960 0.000 0.000 0.226 178 G HA3 -0.353 3.607 3.960 0.000 0.000 0.226 178 G C 0.947 175.848 174.900 0.002 0.000 0.992 178 G CA 0.324 45.429 45.100 0.009 0.000 0.632 178 G HN 0.527 nan 8.290 nan 0.000 0.511 179 M N 0.497 120.108 119.600 0.019 0.000 2.110 179 M HA -0.115 4.365 4.480 0.000 0.000 0.257 179 M C 2.353 178.642 176.300 -0.019 0.000 1.071 179 M CA 3.060 58.353 55.300 -0.011 0.000 1.096 179 M CB -0.204 32.404 32.600 0.015 0.000 1.300 179 M HN 0.303 nan 8.290 nan 0.000 0.411 180 E N 0.468 120.664 120.200 -0.005 0.000 2.049 180 E HA -0.238 4.112 4.350 0.000 0.000 0.198 180 E C 1.794 178.383 176.600 -0.018 0.000 1.007 180 E CA 2.079 58.472 56.400 -0.011 0.000 0.809 180 E CB -0.366 29.329 29.700 -0.007 0.000 0.749 180 E HN 0.561 nan 8.360 nan 0.000 0.450 181 E N 0.622 120.810 120.200 -0.019 0.000 2.097 181 E HA -0.214 4.136 4.350 0.000 0.000 0.196 181 E C 2.095 178.678 176.600 -0.029 0.000 1.000 181 E CA 1.372 57.758 56.400 -0.024 0.000 0.804 181 E CB -0.142 29.544 29.700 -0.023 0.000 0.740 181 E HN 0.334 nan 8.360 nan 0.000 0.454 182 Q N -0.407 119.373 119.800 -0.032 0.000 2.046 182 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 182 Q C 2.211 178.189 176.000 -0.037 0.000 0.975 182 Q CA 1.008 56.788 55.803 -0.040 0.000 0.836 182 Q CB -0.222 28.486 28.738 -0.051 0.000 0.896 182 Q HN 0.218 nan 8.270 nan 0.000 0.428 183 L N 0.964 122.165 121.223 -0.038 0.000 1.971 183 L HA -0.216 4.125 4.340 0.000 0.000 0.215 183 L C 1.987 178.838 176.870 -0.031 0.000 1.072 183 L CA 1.776 56.594 54.840 -0.037 0.000 0.758 183 L CB -0.718 41.321 42.059 -0.034 0.000 0.889 183 L HN 0.213 nan 8.230 nan 0.000 0.433 184 L N -0.558 120.650 121.223 -0.026 0.000 2.042 184 L HA -0.229 4.111 4.340 0.000 0.000 0.210 184 L C 2.691 179.544 176.870 -0.028 0.000 1.076 184 L CA 1.319 56.146 54.840 -0.022 0.000 0.749 184 L CB -1.042 41.006 42.059 -0.019 0.000 0.893 184 L HN 0.449 nan 8.230 nan 0.000 0.432 185 A N -1.007 121.793 122.820 -0.033 0.000 1.902 185 A HA -0.241 4.079 4.320 0.000 0.000 0.217 185 A C 2.549 180.107 177.584 -0.044 0.000 1.181 185 A CA 2.157 54.169 52.037 -0.041 0.000 0.623 185 A CB -0.704 18.271 19.000 -0.041 0.000 0.818 185 A HN 0.352 nan 8.150 nan 0.000 0.443 186 S N -0.593 115.093 115.700 -0.024 0.000 2.356 186 S HA -0.086 4.384 4.470 0.000 0.000 0.223 186 S C 1.928 176.554 174.600 0.044 0.000 1.032 186 S CA 1.381 59.593 58.200 0.019 0.000 1.005 186 S CB -0.479 62.734 63.200 0.022 0.000 0.867 186 S HN 0.492 nan 8.310 nan 0.000 0.449 187 L N 1.249 122.466 121.223 -0.009 0.000 2.042 187 L HA -0.146 4.194 4.340 0.000 0.000 0.210 187 L C 2.686 179.535 176.870 -0.034 0.000 1.076 187 L CA 1.711 56.537 54.840 -0.023 0.000 0.749 187 L CB -0.493 41.548 42.059 -0.029 0.000 0.893 187 L HN 0.343 nan 8.230 nan 0.000 0.432 188 K N 0.782 121.149 120.400 -0.056 0.000 2.057 188 K HA -0.255 4.065 4.320 0.000 0.000 0.207 188 K C 2.249 178.724 176.600 -0.208 0.000 1.049 188 K CA 1.566 57.799 56.287 -0.089 0.000 0.931 188 K CB -0.045 32.416 32.500 -0.066 0.000 0.714 188 K HN 0.120 nan 8.250 nan 0.000 0.440 189 K N -0.006 120.252 120.400 -0.236 0.000 2.074 189 K HA -0.186 4.134 4.320 0.000 0.000 0.209 189 K C 1.126 177.283 176.600 -0.739 0.000 1.048 189 K CA 1.512 57.545 56.287 -0.423 0.000 0.926 189 K CB -0.123 32.142 32.500 -0.393 0.000 0.713 189 K HN 0.379 nan 8.250 nan 0.000 0.444 190 H N -0.074 118.786 119.070 -0.350 0.000 2.592 190 H HA 0.040 4.596 4.556 -0.000 0.000 0.291 190 H C -0.271 174.924 175.328 -0.221 0.000 1.052 190 H CA 0.429 56.296 56.048 -0.301 0.000 1.175 190 H CB -0.032 29.638 29.762 -0.153 0.000 1.378 190 H HN 0.383 nan 8.280 nan 0.000 0.576 191 H N -0.856 118.220 119.070 0.010 0.000 2.921 191 H HA -0.169 4.387 4.556 0.000 0.000 0.281 191 H C 1.186 176.515 175.328 0.002 0.000 1.165 191 H CA 0.628 56.675 56.048 -0.002 0.000 1.151 191 H CB -1.818 27.939 29.762 -0.009 0.000 1.311 191 H HN 0.402 nan 8.280 nan 0.000 0.361 192 L N 0.262 121.524 121.223 0.064 0.000 2.592 192 L HA 0.098 4.438 4.340 0.000 0.000 0.227 192 L C 2.225 179.128 176.870 0.054 0.000 1.127 192 L CA 0.230 55.106 54.840 0.060 0.000 0.884 192 L CB 0.164 42.252 42.059 0.049 0.000 1.065 192 L HN 0.161 nan 8.230 nan 0.000 0.457 193 L N -0.409 120.838 121.223 0.040 0.000 2.607 193 L HA 0.068 4.408 4.340 0.000 0.000 0.228 193 L C 0.771 177.671 176.870 0.049 0.000 1.123 193 L CA -0.292 54.575 54.840 0.044 0.000 0.890 193 L CB -0.194 41.880 42.059 0.026 0.000 1.103 193 L HN 0.314 nan 8.230 nan 0.000 0.468 194 N N 0.600 119.327 118.700 0.045 0.000 2.412 194 N HA -0.139 4.601 4.740 0.000 0.000 0.258 194 N C 0.748 176.272 175.510 0.022 0.000 1.236 194 N CA 0.440 53.510 53.050 0.034 0.000 0.882 194 N CB 0.539 39.043 38.487 0.028 0.000 1.066 194 N HN -0.023 nan 8.380 nan 0.000 0.465 195 N N 2.448 121.149 118.700 0.003 0.000 2.132 195 N HA -0.227 4.513 4.740 0.000 0.000 0.191 195 N C 1.210 176.711 175.510 -0.016 0.000 1.015 195 N CA 1.078 54.106 53.050 -0.037 0.000 0.864 195 N CB -0.230 38.196 38.487 -0.102 0.000 1.006 195 N HN 0.619 nan 8.380 nan 0.000 0.430 196 N N 0.587 119.284 118.700 -0.004 0.000 2.025 196 N HA -0.162 4.578 4.740 0.000 0.000 0.194 196 N C 1.223 176.762 175.510 0.048 0.000 1.044 196 N CA 1.143 54.200 53.050 0.012 0.000 0.851 196 N CB 0.103 38.590 38.487 0.001 0.000 1.036 196 N HN 0.133 nan 8.380 nan 0.000 0.422 197 K N 1.217 121.630 120.400 0.023 0.000 2.103 197 K HA -0.093 4.227 4.320 0.000 0.000 0.207 197 K C 2.233 178.946 176.600 0.188 0.000 1.048 197 K CA 0.573 56.885 56.287 0.041 0.000 0.930 197 K CB -0.637 31.812 32.500 -0.085 0.000 0.716 197 K HN 0.346 nan 8.250 nan 0.000 0.444 198 L N 1.237 122.528 121.223 0.114 0.000 2.046 198 L HA -0.178 4.162 4.340 0.000 0.000 0.208 198 L C 2.099 179.033 176.870 0.106 0.000 1.077 198 L CA 1.435 56.344 54.840 0.116 0.000 0.747 198 L CB -0.355 41.754 42.059 0.083 0.000 0.896 198 L HN 0.263 nan 8.230 nan 0.000 0.432 199 K N -1.203 119.243 120.400 0.076 0.000 2.487 199 K HA 0.032 4.353 4.320 0.000 0.000 0.192 199 K C 0.788 177.437 176.600 0.082 0.000 1.027 199 K CA 0.336 56.660 56.287 0.061 0.000 1.054 199 K CB -0.064 32.450 32.500 0.023 0.000 0.824 199 K HN 0.184 nan 8.250 nan 0.000 0.510 200 N N 0.889 119.667 118.700 0.130 0.000 2.230 200 N HA 0.049 4.789 4.740 0.000 0.000 0.202 200 N C 0.624 176.159 175.510 0.043 0.000 1.119 200 N CA 0.721 53.839 53.050 0.113 0.000 0.851 200 N CB 1.175 39.786 38.487 0.208 0.000 0.990 200 N HN 0.490 nan 8.380 nan 0.000 0.497 201 G N 0.572 109.433 108.800 0.101 0.000 2.143 201 G HA2 -0.293 3.667 3.960 0.000 0.000 0.248 201 G HA3 -0.293 3.667 3.960 0.000 0.000 0.248 201 G C 0.738 175.717 174.900 0.131 0.000 0.991 201 G CA 0.222 45.398 45.100 0.127 0.000 0.689 201 G HN 0.495 nan 8.290 nan 0.000 0.522 202 H N -1.065 118.085 119.070 0.134 0.000 2.518 202 H HA 0.158 4.714 4.556 0.000 0.000 0.289 202 H C 0.797 176.288 175.328 0.272 0.000 1.051 202 H CA 1.678 57.821 56.048 0.158 0.000 1.280 202 H CB 0.409 30.255 29.762 0.141 0.000 1.380 202 H HN 0.334 nan 8.280 nan 0.000 0.566 203 V N 2.106 122.209 119.914 0.315 0.000 2.686 203 V HA 0.240 4.360 4.120 0.000 0.000 0.306 203 V C -0.409 175.723 176.094 0.063 0.000 1.065 203 V CA -0.579 61.852 62.300 0.219 0.000 0.894 203 V CB 2.563 34.478 31.823 0.153 0.000 1.004 203 V HN 0.116 nan 8.190 nan 0.000 0.424 204 M N 5.879 125.412 119.600 -0.111 0.000 2.124 204 M HA 0.542 5.022 4.480 0.000 0.000 0.280 204 M C -1.025 175.039 176.300 -0.393 0.000 0.954 204 M CA -0.130 54.920 55.300 -0.417 0.000 0.958 204 M CB 1.890 33.843 32.600 -1.079 0.000 1.611 204 M HN 0.434 nan 8.290 nan 0.000 0.449 205 I N 4.034 124.486 120.570 -0.196 0.000 2.331 205 I HA 0.270 4.440 4.170 0.000 0.000 0.292 205 I C 0.340 176.406 176.117 -0.084 0.000 0.998 205 I CA -0.407 60.834 61.300 -0.097 0.000 1.267 205 I CB 1.384 39.366 38.000 -0.030 0.000 1.386 205 I HN 0.634 nan 8.210 nan 0.000 0.476 206 Q N 5.174 124.963 119.800 -0.020 0.000 2.387 206 Q HA 0.800 5.140 4.340 0.000 0.000 0.273 206 Q C -1.065 174.919 176.000 -0.026 0.000 1.089 206 Q CA -0.768 55.043 55.803 0.013 0.000 0.824 206 Q CB 2.722 31.563 28.738 0.171 0.000 1.367 206 Q HN 0.522 nan 8.270 nan 0.000 0.443 207 S N 0.289 115.933 115.700 -0.094 0.000 2.597 207 S HA 0.400 4.870 4.470 0.000 0.000 0.274 207 S C -1.156 173.350 174.600 -0.156 0.000 1.132 207 S CA -0.573 57.574 58.200 -0.089 0.000 0.835 207 S CB 0.767 63.973 63.200 0.010 0.000 1.092 207 S HN 0.636 nan 8.310 nan 0.000 0.457 208 F N 1.796 121.749 119.950 0.006 0.000 2.569 208 F HA 0.315 4.842 4.527 -0.000 0.000 0.295 208 F C 1.786 177.604 175.800 0.030 0.000 1.115 208 F CA 0.492 58.502 58.000 0.016 0.000 1.450 208 F CB 0.294 39.294 39.000 -0.001 0.000 1.107 208 F HN 0.475 nan 8.300 nan 0.000 0.563 209 S N 0.789 116.599 115.700 0.184 0.000 2.405 209 S HA 0.037 4.507 4.470 0.000 0.000 0.291 209 S C 1.090 175.721 174.600 0.052 0.000 1.137 209 S CA -0.601 57.661 58.200 0.103 0.000 1.061 209 S CB -0.003 63.240 63.200 0.072 0.000 1.001 209 S HN 0.210 nan 8.310 nan 0.000 0.507 210 D N 3.659 124.085 120.400 0.044 0.000 2.178 210 D HA -0.134 4.506 4.640 0.000 0.000 0.201 210 D C 1.477 177.688 176.300 -0.148 0.000 0.980 210 D CA 1.042 55.029 54.000 -0.021 0.000 0.842 210 D CB 0.189 40.995 40.800 0.010 0.000 0.948 210 D HN 0.627 nan 8.370 nan 0.000 0.472 211 E N 0.881 121.032 120.200 -0.080 0.000 2.051 211 E HA -0.139 4.211 4.350 0.000 0.000 0.192 211 E C 2.041 178.591 176.600 -0.084 0.000 0.991 211 E CA 0.849 57.196 56.400 -0.088 0.000 0.799 211 E CB -0.370 29.304 29.700 -0.043 0.000 0.748 211 E HN -0.010 nan 8.360 nan 0.000 0.449 212 S N -0.816 114.858 115.700 -0.042 0.000 2.356 212 S HA -0.103 4.367 4.470 0.000 0.000 0.223 212 S C 1.927 176.503 174.600 -0.040 0.000 1.032 212 S CA 1.217 59.403 58.200 -0.023 0.000 1.005 212 S CB -0.301 62.905 63.200 0.011 0.000 0.867 212 S HN 0.281 nan 8.310 nan 0.000 0.449 213 L N 0.924 122.115 121.223 -0.055 0.000 2.017 213 L HA -0.081 4.259 4.340 0.000 0.000 0.208 213 L C 2.739 179.534 176.870 -0.125 0.000 1.073 213 L CA 1.347 56.161 54.840 -0.044 0.000 0.745 213 L CB -0.521 41.563 42.059 0.040 0.000 0.894 213 L HN 0.263 nan 8.230 nan 0.000 0.432 214 K N 0.312 120.517 120.400 -0.326 0.000 2.097 214 K HA -0.231 4.089 4.320 0.000 0.000 0.206 214 K C 2.137 178.672 176.600 -0.107 0.000 1.049 214 K CA 1.237 57.329 56.287 -0.325 0.000 0.933 214 K CB -0.134 32.107 32.500 -0.432 0.000 0.717 214 K HN 0.243 nan 8.250 nan 0.000 0.442 215 K N 1.445 121.792 120.400 -0.088 0.000 2.026 215 K HA -0.122 4.198 4.320 0.000 0.000 0.208 215 K C 2.069 178.653 176.600 -0.026 0.000 1.048 215 K CA 1.151 57.409 56.287 -0.049 0.000 0.929 215 K CB -0.058 32.418 32.500 -0.040 0.000 0.713 215 K HN 0.040 nan 8.250 nan 0.000 0.439 216 I N 0.290 120.855 120.570 -0.009 0.000 2.226 216 I HA -0.257 3.913 4.170 0.000 0.000 0.245 216 I C 2.460 178.597 176.117 0.033 0.000 1.100 216 I CA 1.387 62.693 61.300 0.010 0.000 1.374 216 I CB -0.436 37.579 38.000 0.025 0.000 1.057 216 I HN 0.342 nan 8.210 nan 0.000 0.413 217 H N 1.317 120.361 119.070 -0.042 0.000 2.387 217 H HA -0.115 4.441 4.556 0.000 0.000 0.299 217 H C 2.370 177.669 175.328 -0.048 0.000 1.099 217 H CA 1.765 57.797 56.048 -0.026 0.000 1.315 217 H CB 0.045 29.811 29.762 0.006 0.000 1.380 217 H HN 0.102 nan 8.280 nan 0.000 0.513 218 R N -0.347 120.108 120.500 -0.075 0.000 2.066 218 R HA -0.134 4.206 4.340 0.000 0.000 0.232 218 R C 2.480 178.699 176.300 -0.136 0.000 1.131 218 R CA 1.565 57.590 56.100 -0.125 0.000 0.955 218 R CB -0.185 30.076 30.300 -0.065 0.000 0.851 218 R HN 0.470 nan 8.270 nan 0.000 0.432 219 Q N 0.107 119.851 119.800 -0.094 0.000 2.224 219 Q HA -0.103 4.237 4.340 0.000 0.000 0.203 219 Q C -0.214 175.724 176.000 -0.104 0.000 0.970 219 Q CA 0.954 56.708 55.803 -0.082 0.000 0.865 219 Q CB 0.359 29.065 28.738 -0.052 0.000 0.922 219 Q HN 0.041 nan 8.270 nan 0.000 0.445 220 N N -0.365 118.257 118.700 -0.129 0.000 2.747 220 N HA 0.020 4.760 4.740 0.000 0.000 0.262 220 N C -0.569 174.818 175.510 -0.204 0.000 1.261 220 N CA -0.085 52.876 53.050 -0.150 0.000 0.809 220 N CB 0.907 39.359 38.487 -0.058 0.000 1.450 220 N HN 0.220 nan 8.380 nan 0.000 0.560 221 K N 1.042 121.203 120.400 -0.399 0.000 2.442 221 K HA -0.062 4.258 4.320 0.000 0.000 0.198 221 K C 0.350 176.872 176.600 -0.129 0.000 1.044 221 K CA 1.133 57.138 56.287 -0.470 0.000 0.948 221 K CB -0.108 32.062 32.500 -0.551 0.000 0.762 221 K HN 0.544 nan 8.250 nan 0.000 0.472 222 H N 0.179 119.245 119.070 -0.007 0.000 2.548 222 H HA 0.145 4.701 4.556 0.000 0.000 0.265 222 H C -0.250 175.106 175.328 0.045 0.000 0.969 222 H CA -0.596 55.468 56.048 0.027 0.000 1.155 222 H CB 0.648 30.418 29.762 0.013 0.000 1.394 222 H HN -0.088 nan 8.280 nan 0.000 0.570 223 V N 3.435 123.439 119.914 0.151 0.000 2.432 223 V HA 0.107 4.227 4.120 0.000 0.000 0.271 223 V C -2.030 174.122 176.094 0.097 0.000 1.046 223 V CA -1.916 60.448 62.300 0.108 0.000 0.945 223 V CB 1.090 32.957 31.823 0.072 0.000 0.992 223 V HN 0.068 nan 8.190 nan 0.000 0.471 224 P HA 0.196 nan 4.420 nan 0.000 0.264 224 P C -0.746 176.546 177.300 -0.014 0.000 1.193 224 P CA 0.271 63.382 63.100 0.018 0.000 0.763 224 P CB 0.381 32.079 31.700 -0.005 0.000 0.810 225 L N 3.191 124.411 121.223 -0.005 0.000 2.346 225 L HA 0.611 4.951 4.340 0.000 0.000 0.274 225 L C -0.436 176.420 176.870 -0.023 0.000 1.007 225 L CA -1.119 53.720 54.840 -0.002 0.000 0.818 225 L CB 2.143 44.243 42.059 0.069 0.000 1.284 225 L HN 0.029 nan 8.230 nan 0.000 0.424 226 V N 1.901 121.799 119.914 -0.027 0.000 2.483 226 V HA 0.314 4.434 4.120 0.000 0.000 0.297 226 V C -0.251 175.837 176.094 -0.010 0.000 1.027 226 V CA -0.828 61.465 62.300 -0.011 0.000 0.855 226 V CB 1.826 33.674 31.823 0.041 0.000 0.995 226 V HN 0.611 nan 8.190 nan 0.000 0.424 227 K N 5.566 125.949 120.400 -0.029 0.000 2.276 227 K HA 0.480 4.800 4.320 0.000 0.000 0.285 227 K C -0.882 175.651 176.600 -0.112 0.000 1.062 227 K CA 0.025 56.287 56.287 -0.042 0.000 0.918 227 K CB 0.479 32.959 32.500 -0.034 0.000 1.055 227 K HN 0.635 nan 8.250 nan 0.000 0.477 228 L N 5.246 126.311 121.223 -0.264 0.000 2.281 228 L HA 0.339 4.679 4.340 0.000 0.000 0.285 228 L C -0.437 176.343 176.870 -0.150 0.000 1.074 228 L CA -1.112 53.406 54.840 -0.537 0.000 0.817 228 L CB 1.287 42.369 42.059 -1.628 0.000 1.168 228 L HN 0.383 nan 8.230 nan 0.000 0.434 229 V N 2.527 122.530 119.914 0.149 0.000 2.539 229 V HA 0.236 4.356 4.120 0.000 0.000 0.292 229 V C 0.239 176.661 176.094 0.546 0.000 1.045 229 V CA -0.628 61.889 62.300 0.361 0.000 0.945 229 V CB 1.894 33.858 31.823 0.235 0.000 0.993 229 V HN 0.661 nan 8.190 nan 0.000 0.464 230 D N 1.826 122.488 120.400 0.435 0.000 2.423 230 D HA 0.175 4.815 4.640 0.000 0.000 0.255 230 D C -0.012 176.380 176.300 0.153 0.000 1.174 230 D CA -0.620 53.570 54.000 0.317 0.000 1.008 230 D CB 1.201 42.062 40.800 0.102 0.000 1.101 230 D HN 0.437 nan 8.370 nan 0.000 0.516 231 K N -0.054 120.400 120.400 0.090 0.000 2.402 231 K HA 0.261 4.582 4.320 0.000 0.000 0.285 231 K C 0.690 177.264 176.600 -0.044 0.000 1.054 231 K CA 0.916 57.194 56.287 -0.016 0.000 1.001 231 K CB -0.203 32.279 32.500 -0.030 0.000 0.946 231 K HN 0.543 nan 8.250 nan 0.000 0.473 232 G N 3.551 112.303 108.800 -0.080 0.000 2.284 232 G HA2 -0.386 3.574 3.960 0.000 0.000 0.247 232 G HA3 -0.386 3.574 3.960 0.000 0.000 0.247 232 G C 0.980 175.808 174.900 -0.119 0.000 1.012 232 G CA 0.514 45.560 45.100 -0.090 0.000 0.618 232 G HN 0.696 nan 8.290 nan 0.000 0.521 233 E N 0.143 120.278 120.200 -0.108 0.000 2.204 233 E HA -0.021 4.329 4.350 0.000 0.000 0.194 233 E C 2.434 178.727 176.600 -0.511 0.000 0.989 233 E CA 1.323 57.618 56.400 -0.175 0.000 0.824 233 E CB -0.164 29.529 29.700 -0.011 0.000 0.756 233 E HN 0.596 nan 8.360 nan 0.000 0.477 234 L N 1.217 122.187 121.223 -0.422 0.000 2.013 234 L HA -0.254 4.086 4.340 0.000 0.000 0.212 234 L C 2.022 178.547 176.870 -0.575 0.000 1.073 234 L CA 1.967 56.468 54.840 -0.565 0.000 0.753 234 L CB -0.665 41.246 42.059 -0.246 0.000 0.890 234 L HN 0.112 nan 8.230 nan 0.000 0.432 235 Q N -0.293 119.313 119.800 -0.324 0.000 2.020 235 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 235 Q C 2.199 178.074 176.000 -0.209 0.000 0.982 235 Q CA 2.028 57.710 55.803 -0.201 0.000 0.838 235 Q CB -0.628 28.037 28.738 -0.123 0.000 0.899 235 Q HN 0.611 nan 8.270 nan 0.000 0.423 236 Q N -0.183 119.481 119.800 -0.227 0.000 2.268 236 Q HA -0.181 4.159 4.340 0.000 0.000 0.213 236 Q C -0.206 175.798 176.000 0.006 0.000 0.995 236 Q CA 1.223 56.958 55.803 -0.113 0.000 0.901 236 Q CB -0.539 28.151 28.738 -0.079 0.000 0.921 236 Q HN 0.476 nan 8.270 nan 0.000 0.421 237 F N 0.773 120.744 119.950 0.036 0.000 2.444 237 F HA 0.386 4.913 4.527 0.000 0.000 0.342 237 F C 0.227 176.061 175.800 0.058 0.000 1.121 237 F CA -1.976 56.051 58.000 0.044 0.000 0.997 237 F CB 0.569 39.597 39.000 0.046 0.000 1.130 237 F HN -0.107 nan 8.300 nan 0.000 0.454 238 N N 1.009 119.881 118.700 0.288 0.000 2.240 238 N HA -0.001 4.739 4.740 0.000 0.000 0.250 238 N C 0.198 175.842 175.510 0.224 0.000 1.316 238 N CA 0.128 53.302 53.050 0.207 0.000 0.894 238 N CB 0.253 38.824 38.487 0.140 0.000 1.101 238 N HN 0.614 nan 8.380 nan 0.000 0.491 239 D N -1.759 118.753 120.400 0.187 0.000 2.149 239 D HA -0.159 4.481 4.640 0.000 0.000 0.201 239 D C 1.650 178.016 176.300 0.110 0.000 0.972 239 D CA 0.984 55.092 54.000 0.179 0.000 0.835 239 D CB -0.413 40.496 40.800 0.181 0.000 0.966 239 D HN 0.685 nan 8.370 nan 0.000 0.476 240 Q N 0.425 120.277 119.800 0.087 0.000 2.084 240 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 240 Q C 2.152 178.172 176.000 0.033 0.000 0.978 240 Q CA 1.289 57.123 55.803 0.052 0.000 0.844 240 Q CB 0.128 28.895 28.738 0.048 0.000 0.898 240 Q HN 0.009 nan 8.270 nan 0.000 0.426 241 R N 0.343 120.869 120.500 0.043 0.000 2.070 241 R HA -0.120 4.220 4.340 0.000 0.000 0.233 241 R C 2.321 178.579 176.300 -0.069 0.000 1.137 241 R CA 1.672 57.751 56.100 -0.036 0.000 0.945 241 R CB -0.600 29.674 30.300 -0.044 0.000 0.845 241 R HN 0.340 nan 8.270 nan 0.000 0.430 242 L N 0.579 121.827 121.223 0.042 0.000 2.042 242 L HA -0.219 4.121 4.340 0.000 0.000 0.210 242 L C 2.410 179.310 176.870 0.049 0.000 1.076 242 L CA 1.333 56.253 54.840 0.133 0.000 0.749 242 L CB -0.617 41.593 42.059 0.252 0.000 0.893 242 L HN 0.145 nan 8.230 nan 0.000 0.432 243 K N 0.677 121.076 120.400 -0.002 0.000 2.074 243 K HA -0.215 4.105 4.320 0.000 0.000 0.209 243 K C 1.927 178.470 176.600 -0.096 0.000 1.048 243 K CA 1.968 58.217 56.287 -0.063 0.000 0.926 243 K CB -0.399 32.087 32.500 -0.024 0.000 0.713 243 K HN 0.641 nan 8.250 nan 0.000 0.444 244 E N 0.432 120.592 120.200 -0.066 0.000 2.076 244 E HA -0.074 4.276 4.350 0.000 0.000 0.190 244 E C 2.204 178.692 176.600 -0.187 0.000 0.979 244 E CA 0.615 56.983 56.400 -0.055 0.000 0.807 244 E CB -0.438 29.272 29.700 0.017 0.000 0.761 244 E HN 0.194 nan 8.360 nan 0.000 0.454 245 I N 1.255 121.673 120.570 -0.254 0.000 2.208 245 I HA -0.239 3.931 4.170 0.000 0.000 0.245 245 I C 2.787 178.486 176.117 -0.696 0.000 1.097 245 I CA 1.309 62.251 61.300 -0.595 0.000 1.363 245 I CB -0.250 37.606 38.000 -0.240 0.000 1.051 245 I HN 0.066 nan 8.210 nan 0.000 0.413 246 R N 1.405 121.701 120.500 -0.340 0.000 2.293 246 R HA -0.119 4.221 4.340 0.000 0.000 0.219 246 R C 2.219 178.273 176.300 -0.410 0.000 1.091 246 R CA 1.519 57.326 56.100 -0.489 0.000 1.004 246 R CB -0.519 29.362 30.300 -0.698 0.000 0.865 246 R HN 0.490 nan 8.270 nan 0.000 0.469 247 S N -1.065 114.422 115.700 -0.354 0.000 2.489 247 S HA -0.095 4.375 4.470 0.000 0.000 0.228 247 S C 1.333 175.799 174.600 -0.223 0.000 0.995 247 S CA 0.655 58.739 58.200 -0.193 0.000 0.934 247 S CB -0.374 62.798 63.200 -0.046 0.000 0.771 247 S HN 0.622 nan 8.310 nan 0.000 0.522 248 Y N -0.396 119.707 120.300 -0.329 0.000 2.425 248 Y HA 0.779 5.329 4.550 0.000 0.000 0.261 248 Y C 0.420 176.063 175.900 -0.430 0.000 1.084 248 Y CA -0.853 56.837 58.100 -0.683 0.000 1.248 248 Y CB -0.006 38.139 38.460 -0.525 0.000 1.270 248 Y HN 0.347 nan 8.280 nan 0.000 0.524 249 A N 1.251 123.829 122.820 -0.403 0.000 2.330 249 A HA 0.574 4.894 4.320 0.000 0.000 0.313 249 A C 0.156 177.672 177.584 -0.113 0.000 1.124 249 A CA -0.548 51.390 52.037 -0.166 0.000 0.774 249 A CB 0.776 19.705 19.000 -0.119 0.000 1.198 249 A HN 0.375 nan 8.150 nan 0.000 0.465 250 I N 2.286 122.805 120.570 -0.085 0.000 2.761 250 I HA 0.209 4.379 4.170 0.000 0.000 0.261 250 I C 0.961 177.092 176.117 0.024 0.000 1.198 250 I CA 1.145 62.379 61.300 -0.111 0.000 1.482 250 I CB -0.111 37.806 38.000 -0.138 0.000 1.100 250 I HN 0.576 nan 8.210 nan 0.000 0.445 251 G N 0.203 109.031 108.800 0.046 0.000 2.498 251 G HA2 0.585 4.545 3.960 0.000 0.000 0.312 251 G HA3 0.585 4.545 3.960 0.000 0.000 0.312 251 G C -1.991 172.890 174.900 -0.031 0.000 1.230 251 G CA -0.486 44.628 45.100 0.024 0.000 0.968 251 G HN 0.080 nan 8.290 nan 0.000 0.481 252 L N 0.784 121.894 121.223 -0.188 0.000 2.409 252 L HA 0.773 5.113 4.340 0.000 0.000 0.272 252 L C 0.149 176.953 176.870 -0.110 0.000 0.980 252 L CA -0.505 54.143 54.840 -0.320 0.000 0.826 252 L CB 2.098 43.646 42.059 -0.852 0.000 1.268 252 L HN 0.674 nan 8.230 nan 0.000 0.407 253 G N 5.603 114.402 108.800 -0.001 0.000 3.205 253 G HA2 0.567 4.527 3.960 0.000 0.000 0.343 253 G HA3 0.567 4.527 3.960 0.000 0.000 0.343 253 G C -2.963 172.074 174.900 0.228 0.000 1.305 253 G CA -0.975 44.225 45.100 0.168 0.000 1.120 253 G HN 0.418 nan 8.290 nan 0.000 0.472 254 P HA 0.221 nan 4.420 nan 0.000 0.281 254 P C -0.670 176.568 177.300 -0.104 0.000 1.264 254 P CA -0.590 62.598 63.100 0.147 0.000 0.824 254 P CB 1.919 33.632 31.700 0.021 0.000 1.092 255 D N 0.932 121.103 120.400 -0.382 0.000 2.450 255 D HA -0.101 4.539 4.640 0.000 0.000 0.247 255 D C 1.107 177.137 176.300 -0.451 0.000 1.162 255 D CA 0.044 53.476 54.000 -0.947 0.000 0.879 255 D CB 0.349 40.819 40.800 -0.551 0.000 1.163 255 D HN 0.392 nan 8.370 nan 0.000 0.472 256 Y N 2.024 122.076 120.300 -0.414 0.000 2.298 256 Y HA -0.244 4.306 4.550 -0.000 0.000 0.287 256 Y C 2.114 177.959 175.900 -0.092 0.000 1.164 256 Y CA 1.823 59.820 58.100 -0.170 0.000 1.229 256 Y CB -1.095 37.285 38.460 -0.133 0.000 0.977 256 Y HN 0.373 nan 8.280 nan 0.000 0.538 257 T N -2.993 111.074 114.554 -0.812 0.000 2.962 257 T HA -0.147 4.203 4.350 0.000 0.000 0.270 257 T C 1.147 175.716 174.700 -0.219 0.000 1.088 257 T CA 1.281 63.044 62.100 -0.562 0.000 1.127 257 T CB -0.468 68.039 68.868 -0.603 0.000 0.883 257 T HN 0.447 nan 8.240 nan 0.000 0.493 258 D N 0.771 121.061 120.400 -0.182 0.000 2.355 258 D HA 0.221 4.861 4.640 0.000 0.000 0.218 258 D C 0.609 176.892 176.300 -0.028 0.000 1.004 258 D CA 0.104 54.043 54.000 -0.103 0.000 0.880 258 D CB 0.065 40.793 40.800 -0.119 0.000 0.911 258 D HN 0.440 nan 8.370 nan 0.000 0.528 259 L N 0.861 122.108 121.223 0.040 0.000 2.395 259 L HA 0.273 4.613 4.340 0.000 0.000 0.269 259 L C 0.694 177.681 176.870 0.195 0.000 1.133 259 L CA -0.007 54.916 54.840 0.138 0.000 0.812 259 L CB 1.306 43.516 42.059 0.252 0.000 1.125 259 L HN -0.041 nan 8.230 nan 0.000 0.452 260 T N -2.718 111.840 114.554 0.006 0.000 2.894 260 T HA 0.163 4.513 4.350 0.000 0.000 0.309 260 T C 0.439 174.697 174.700 -0.737 0.000 1.208 260 T CA -0.808 61.094 62.100 -0.330 0.000 1.016 260 T CB 1.749 70.519 68.868 -0.162 0.000 1.192 260 T HN 0.706 nan 8.240 nan 0.000 0.491 261 E N 0.678 120.092 120.200 -1.310 0.000 2.147 261 E HA -0.348 4.002 4.350 0.000 0.000 0.199 261 E C 1.749 178.258 176.600 -0.153 0.000 1.005 261 E CA 2.488 58.450 56.400 -0.730 0.000 0.810 261 E CB -0.068 29.370 29.700 -0.437 0.000 0.736 261 E HN 0.756 nan 8.360 nan 0.000 0.460 262 Q N 0.830 120.523 119.800 -0.178 0.000 1.994 262 Q HA -0.196 4.144 4.340 0.000 0.000 0.198 262 Q C 1.827 177.871 176.000 0.074 0.000 0.976 262 Q CA 1.854 57.622 55.803 -0.059 0.000 0.828 262 Q CB -0.826 27.862 28.738 -0.082 0.000 0.894 262 Q HN 0.340 nan 8.270 nan 0.000 0.432 263 N N 0.456 119.179 118.700 0.039 0.000 2.149 263 N HA -0.153 4.587 4.740 0.000 0.000 0.188 263 N C 1.450 177.039 175.510 0.133 0.000 1.019 263 N CA 2.012 55.129 53.050 0.112 0.000 0.857 263 N CB -1.136 37.384 38.487 0.056 0.000 0.997 263 N HN 0.304 nan 8.380 nan 0.000 0.426 264 T N -0.025 114.588 114.554 0.098 0.000 2.684 264 T HA -0.143 4.207 4.350 0.000 0.000 0.267 264 T C 1.370 176.087 174.700 0.028 0.000 1.036 264 T CA 1.783 63.933 62.100 0.083 0.000 1.148 264 T CB -0.513 68.452 68.868 0.161 0.000 0.863 264 T HN 0.389 nan 8.240 nan 0.000 0.436 265 H N -0.300 118.799 119.070 0.049 0.000 2.321 265 H HA -0.049 4.507 4.556 0.000 0.000 0.300 265 H C 2.233 177.643 175.328 0.136 0.000 1.087 265 H CA 1.766 57.900 56.048 0.144 0.000 1.319 265 H CB -0.436 29.501 29.762 0.293 0.000 1.379 265 H HN 0.394 nan 8.280 nan 0.000 0.501 266 H N 0.477 119.653 119.070 0.177 0.000 2.290 266 H HA -0.110 4.446 4.556 0.000 0.000 0.298 266 H C 2.151 177.527 175.328 0.081 0.000 1.087 266 H CA 1.806 57.931 56.048 0.128 0.000 1.291 266 H CB -0.575 29.248 29.762 0.101 0.000 1.369 266 H HN 0.255 nan 8.280 nan 0.000 0.492 267 L N -0.050 121.142 121.223 -0.051 0.000 2.012 267 L HA -0.204 4.136 4.340 0.000 0.000 0.210 267 L C 2.628 179.442 176.870 -0.094 0.000 1.073 267 L CA 1.495 56.312 54.840 -0.038 0.000 0.748 267 L CB -0.443 41.601 42.059 -0.024 0.000 0.891 267 L HN 0.192 nan 8.230 nan 0.000 0.431 268 K N 0.006 120.186 120.400 -0.366 0.000 2.103 268 K HA -0.186 4.134 4.320 0.000 0.000 0.207 268 K C 1.689 177.883 176.600 -0.678 0.000 1.048 268 K CA 1.342 57.116 56.287 -0.856 0.000 0.930 268 K CB -0.570 30.676 32.500 -2.091 0.000 0.716 268 K HN 0.389 nan 8.250 nan 0.000 0.444 269 D N 0.659 120.931 120.400 -0.212 0.000 2.144 269 D HA -0.092 4.548 4.640 0.000 0.000 0.200 269 D C 1.717 178.030 176.300 0.022 0.000 0.978 269 D CA 0.657 54.752 54.000 0.158 0.000 0.833 269 D CB 0.037 41.011 40.800 0.290 0.000 0.961 269 D HN 0.166 nan 8.370 nan 0.000 0.470 270 L N -0.102 121.060 121.223 -0.102 0.000 2.675 270 L HA 0.078 4.418 4.340 0.000 0.000 0.238 270 L C 1.496 178.204 176.870 -0.269 0.000 1.155 270 L CA 0.417 55.151 54.840 -0.177 0.000 0.881 270 L CB -0.269 41.656 42.059 -0.223 0.000 1.008 270 L HN 0.125 nan 8.230 nan 0.000 0.443 271 G N -1.041 107.676 108.800 -0.138 0.000 2.176 271 G HA2 -0.291 3.669 3.960 0.000 0.000 0.253 271 G HA3 -0.291 3.669 3.960 0.000 0.000 0.253 271 G C 0.168 175.046 174.900 -0.036 0.000 0.979 271 G CA -0.450 44.662 45.100 0.020 0.000 0.641 271 G HN 0.143 nan 8.290 nan 0.000 0.530 272 F N 0.340 120.241 119.950 -0.082 0.000 2.403 272 F HA 0.658 5.185 4.527 0.000 0.000 0.320 272 F C 1.270 176.984 175.800 -0.143 0.000 1.176 272 F CA -0.597 57.321 58.000 -0.136 0.000 1.206 272 F CB 0.617 39.521 39.000 -0.161 0.000 1.235 272 F HN -0.037 nan 8.300 nan 0.000 0.565 273 I N 2.039 122.675 120.570 0.110 0.000 2.404 273 I HA 0.344 4.514 4.170 0.000 0.000 0.293 273 I C -1.153 174.878 176.117 -0.143 0.000 0.992 273 I CA -0.805 60.465 61.300 -0.050 0.000 1.149 273 I CB 1.663 39.590 38.000 -0.123 0.000 1.315 273 I HN 0.062 nan 8.210 nan 0.000 0.446 274 V N 5.862 125.716 119.914 -0.100 0.000 2.417 274 V HA 0.350 4.470 4.120 0.000 0.000 0.291 274 V C -0.557 175.630 176.094 0.156 0.000 1.024 274 V CA -0.552 61.723 62.300 -0.041 0.000 0.861 274 V CB 1.289 33.113 31.823 0.002 0.000 0.985 274 V HN 0.670 nan 8.190 nan 0.000 0.436 275 H N 5.171 124.314 119.070 0.121 0.000 2.569 275 H HA 0.288 4.844 4.556 0.000 0.000 0.247 275 H C -2.588 172.922 175.328 0.304 0.000 1.346 275 H CA -1.897 54.234 56.048 0.138 0.000 1.502 275 H CB 1.710 31.497 29.762 0.041 0.000 1.512 275 H HN 0.489 nan 8.280 nan 0.000 0.502 276 P HA -0.100 nan 4.420 nan 0.000 0.268 276 P C -0.804 176.714 177.300 0.363 0.000 1.208 276 P CA 0.104 63.360 63.100 0.260 0.000 0.777 276 P CB 0.864 32.671 31.700 0.178 0.000 0.875 277 Y N -2.260 118.124 120.300 0.139 0.000 2.409 277 Y HA 0.526 5.076 4.550 0.000 0.000 0.339 277 Y C 0.188 176.098 175.900 0.017 0.000 1.033 277 Y CA -1.105 56.988 58.100 -0.011 0.000 1.094 277 Y CB 0.051 38.229 38.460 -0.470 0.000 1.210 277 Y HN 0.478 nan 8.280 nan 0.000 0.456 278 T N 1.545 116.121 114.554 0.036 0.000 3.102 278 T HA -0.099 4.251 4.350 0.000 0.000 0.447 278 T C -0.662 173.970 174.700 -0.113 0.000 0.772 278 T CA 0.469 62.506 62.100 -0.104 0.000 2.328 278 T CB -2.403 66.374 68.868 -0.152 0.000 1.672 278 T HN 0.714 nan 8.240 nan 0.000 0.625 279 V N 3.144 122.897 119.914 -0.269 0.000 2.328 279 V HA 0.379 4.500 4.120 0.000 0.000 0.278 279 V C 0.887 176.849 176.094 -0.221 0.000 1.021 279 V CA -0.712 61.286 62.300 -0.505 0.000 0.838 279 V CB 1.552 33.048 31.823 -0.545 0.000 0.999 279 V HN 0.666 nan 8.190 nan 0.000 0.447 280 N N 2.163 120.797 118.700 -0.110 0.000 2.171 280 N HA 0.113 4.853 4.740 0.000 0.000 0.212 280 N C 0.102 175.624 175.510 0.021 0.000 1.184 280 N CA -0.090 53.026 53.050 0.109 0.000 0.888 280 N CB 1.049 39.732 38.487 0.327 0.000 1.038 280 N HN 0.559 nan 8.380 nan 0.000 0.517 281 E N 1.052 121.211 120.200 -0.069 0.000 2.134 281 E HA 0.216 4.566 4.350 0.000 0.000 0.278 281 E C 0.808 177.368 176.600 -0.066 0.000 0.959 281 E CA -0.289 56.071 56.400 -0.067 0.000 0.783 281 E CB 1.887 31.556 29.700 -0.052 0.000 1.095 281 E HN -0.025 nan 8.360 nan 0.000 0.399 282 K N 1.767 122.137 120.400 -0.049 0.000 2.089 282 K HA -0.254 4.066 4.320 0.000 0.000 0.210 282 K C 1.706 178.277 176.600 -0.049 0.000 1.048 282 K CA 1.675 57.939 56.287 -0.038 0.000 0.926 282 K CB -0.035 32.440 32.500 -0.041 0.000 0.714 282 K HN 0.493 nan 8.250 nan 0.000 0.448 283 A N 2.170 124.961 122.820 -0.048 0.000 1.873 283 A HA -0.241 4.079 4.320 0.000 0.000 0.218 283 A C 1.802 179.349 177.584 -0.063 0.000 1.193 283 A CA 2.107 54.117 52.037 -0.044 0.000 0.629 283 A CB -0.518 18.467 19.000 -0.025 0.000 0.826 283 A HN 0.273 nan 8.150 nan 0.000 0.447 284 D N -0.444 119.909 120.400 -0.079 0.000 2.117 284 D HA -0.141 4.499 4.640 0.000 0.000 0.197 284 D C 2.096 178.306 176.300 -0.149 0.000 0.987 284 D CA 1.555 55.483 54.000 -0.120 0.000 0.829 284 D CB -0.347 40.332 40.800 -0.202 0.000 0.961 284 D HN 0.529 nan 8.370 nan 0.000 0.460 285 M N 0.162 119.697 119.600 -0.108 0.000 2.080 285 M HA -0.184 4.296 4.480 0.000 0.000 0.260 285 M C 2.363 178.633 176.300 -0.050 0.000 1.068 285 M CA 1.112 56.405 55.300 -0.012 0.000 1.109 285 M CB -0.338 32.336 32.600 0.123 0.000 1.342 285 M HN 0.017 nan 8.290 nan 0.000 0.405 286 L N 0.349 121.518 121.223 -0.089 0.000 2.017 286 L HA -0.178 4.162 4.340 0.000 0.000 0.208 286 L C 2.591 179.388 176.870 -0.122 0.000 1.073 286 L CA 1.867 56.639 54.840 -0.113 0.000 0.745 286 L CB -0.642 41.364 42.059 -0.087 0.000 0.894 286 L HN 0.184 nan 8.230 nan 0.000 0.432 287 R N -0.528 119.880 120.500 -0.153 0.000 2.097 287 R HA -0.208 4.132 4.340 0.000 0.000 0.236 287 R C 2.325 178.322 176.300 -0.505 0.000 1.135 287 R CA 2.446 58.385 56.100 -0.269 0.000 0.934 287 R CB -0.602 29.529 30.300 -0.281 0.000 0.846 287 R HN 0.452 nan 8.270 nan 0.000 0.431 288 L N 0.585 121.534 121.223 -0.458 0.000 2.013 288 L HA -0.236 4.104 4.340 0.000 0.000 0.212 288 L C 2.248 179.096 176.870 -0.036 0.000 1.073 288 L CA 1.972 56.599 54.840 -0.356 0.000 0.753 288 L CB -0.712 41.271 42.059 -0.126 0.000 0.890 288 L HN 0.424 nan 8.230 nan 0.000 0.432 289 N N -0.250 118.453 118.700 0.005 0.000 2.149 289 N HA -0.209 4.532 4.740 0.000 0.000 0.188 289 N C 1.770 177.434 175.510 0.256 0.000 1.019 289 N CA 1.068 54.199 53.050 0.136 0.000 0.857 289 N CB -0.007 38.307 38.487 -0.288 0.000 0.997 289 N HN 0.364 nan 8.380 nan 0.000 0.426 290 K N 0.095 120.578 120.400 0.139 0.000 2.097 290 K HA -0.124 4.196 4.320 0.000 0.000 0.205 290 K C 1.527 178.374 176.600 0.413 0.000 1.050 290 K CA 0.927 57.355 56.287 0.234 0.000 0.938 290 K CB -0.134 32.468 32.500 0.169 0.000 0.718 290 K HN 0.241 nan 8.250 nan 0.000 0.442 291 Y N -0.019 120.418 120.300 0.228 0.000 2.207 291 Y HA -0.139 4.411 4.550 0.000 0.000 0.287 291 Y C 1.989 178.035 175.900 0.243 0.000 1.156 291 Y CA 1.361 59.622 58.100 0.268 0.000 1.182 291 Y CB -0.487 38.097 38.460 0.206 0.000 0.979 291 Y HN 0.378 nan 8.280 nan 0.000 0.521 292 G N -1.113 107.922 108.800 0.390 0.000 2.198 292 G HA2 -0.158 3.802 3.960 0.000 0.000 0.156 292 G HA3 -0.158 3.802 3.960 0.000 0.000 0.156 292 G C 0.179 175.200 174.900 0.201 0.000 1.012 292 G CA -0.106 45.163 45.100 0.281 0.000 0.692 292 G HN 0.391 nan 8.290 nan 0.000 0.492 293 V N -1.665 118.410 119.914 0.269 0.000 3.524 293 V HA 0.373 4.493 4.120 0.000 0.000 0.303 293 V C 0.855 177.123 176.094 0.289 0.000 1.130 293 V CA 1.119 63.567 62.300 0.245 0.000 1.225 293 V CB 0.841 32.827 31.823 0.271 0.000 1.056 293 V HN 0.131 nan 8.190 nan 0.000 0.495 294 D N 1.054 121.627 120.400 0.289 0.000 2.398 294 D HA 0.433 5.073 4.640 0.000 0.000 0.210 294 D C 0.654 177.155 176.300 0.336 0.000 1.094 294 D CA 1.180 55.333 54.000 0.256 0.000 0.839 294 D CB 1.053 42.021 40.800 0.279 0.000 0.963 294 D HN 1.137 nan 8.370 nan 0.000 0.506 295 G N 0.349 109.364 108.800 0.359 0.000 2.359 295 G HA2 0.321 4.281 3.960 0.000 0.000 0.293 295 G HA3 0.321 4.281 3.960 0.000 0.000 0.293 295 G C -1.576 173.224 174.900 -0.166 0.000 1.300 295 G CA -0.235 44.942 45.100 0.128 0.000 0.888 295 G HN 0.273 nan 8.290 nan 0.000 0.541 296 V N -3.039 116.560 119.914 -0.524 0.000 3.178 296 V HA 0.866 4.986 4.120 0.000 0.000 0.302 296 V C -1.007 174.765 176.094 -0.536 0.000 1.262 296 V CA -1.470 60.541 62.300 -0.481 0.000 1.030 296 V CB 1.670 33.133 31.823 -0.600 0.000 1.074 296 V HN 1.016 nan 8.190 nan 0.000 0.438 297 F N 1.466 121.231 119.950 -0.309 0.000 2.404 297 F HA 0.778 5.305 4.527 0.000 0.000 0.345 297 F C 0.750 176.380 175.800 -0.283 0.000 1.110 297 F CA 0.427 58.262 58.000 -0.275 0.000 1.130 297 F CB 1.768 40.618 39.000 -0.248 0.000 1.129 297 F HN 0.909 nan 8.300 nan 0.000 0.500 298 T N 1.986 116.501 114.554 -0.065 0.000 2.889 298 T HA 0.249 4.599 4.350 0.000 0.000 0.315 298 T C 0.063 174.695 174.700 -0.114 0.000 1.291 298 T CA -0.846 61.193 62.100 -0.101 0.000 1.028 298 T CB 1.044 69.837 68.868 -0.125 0.000 1.235 298 T HN 0.527 nan 8.240 nan 0.000 0.491 299 N N 1.630 120.171 118.700 -0.265 0.000 2.336 299 N HA 0.176 4.916 4.740 0.000 0.000 0.189 299 N C -0.814 174.021 175.510 -1.126 0.000 1.113 299 N CA 0.365 53.035 53.050 -0.633 0.000 0.858 299 N CB 0.122 38.152 38.487 -0.760 0.000 0.970 299 N HN 0.492 nan 8.380 nan 0.000 0.471 300 F N -0.120 119.715 119.950 -0.191 0.000 2.769 300 F HA 0.431 4.958 4.527 0.000 0.000 0.358 300 F C 1.103 176.903 175.800 0.000 0.000 1.285 300 F CA -1.080 56.819 58.000 -0.168 0.000 1.199 300 F CB 0.533 39.452 39.000 -0.134 0.000 1.558 300 F HN -0.164 nan 8.300 nan 0.000 0.583 301 A N 0.791 123.683 122.820 0.120 0.000 1.892 301 A HA -0.282 4.038 4.320 0.000 0.000 0.218 301 A C 2.072 179.764 177.584 0.179 0.000 1.188 301 A CA 2.595 54.713 52.037 0.135 0.000 0.631 301 A CB -0.569 18.487 19.000 0.093 0.000 0.822 301 A HN 0.645 nan 8.150 nan 0.000 0.447 302 D N 0.079 120.604 120.400 0.209 0.000 2.104 302 D HA -0.213 4.427 4.640 0.000 0.000 0.194 302 D C 1.670 178.048 176.300 0.130 0.000 0.994 302 D CA 1.807 55.899 54.000 0.153 0.000 0.830 302 D CB -0.645 40.249 40.800 0.156 0.000 0.959 302 D HN 0.535 nan 8.370 nan 0.000 0.452 303 K N -0.863 119.644 120.400 0.178 0.000 2.074 303 K HA -0.221 4.099 4.320 0.000 0.000 0.209 303 K C 2.243 178.904 176.600 0.102 0.000 1.048 303 K CA 1.464 57.820 56.287 0.114 0.000 0.926 303 K CB -0.463 32.102 32.500 0.109 0.000 0.713 303 K HN 0.186 nan 8.250 nan 0.000 0.444 304 Y N 2.028 122.330 120.300 0.003 0.000 2.220 304 Y HA -0.135 4.415 4.550 0.000 0.000 0.291 304 Y C 1.802 177.667 175.900 -0.059 0.000 1.129 304 Y CA 1.383 59.453 58.100 -0.050 0.000 1.161 304 Y CB 0.087 38.515 38.460 -0.053 0.000 0.997 304 Y HN -0.088 nan 8.280 nan 0.000 0.522 305 K N 0.016 120.393 120.400 -0.039 0.000 2.147 305 K HA -0.181 4.139 4.320 0.000 0.000 0.205 305 K C 1.912 178.422 176.600 -0.150 0.000 1.049 305 K CA 1.775 57.990 56.287 -0.119 0.000 0.936 305 K CB -0.110 32.380 32.500 -0.016 0.000 0.722 305 K HN 0.463 nan 8.250 nan 0.000 0.446 306 E N 0.341 120.481 120.200 -0.099 0.000 2.047 306 E HA -0.137 4.213 4.350 0.000 0.000 0.191 306 E C 1.962 178.474 176.600 -0.146 0.000 0.987 306 E CA 1.065 57.410 56.400 -0.091 0.000 0.799 306 E CB 0.023 29.695 29.700 -0.047 0.000 0.752 306 E HN 0.007 nan 8.360 nan 0.000 0.449 307 V N 1.575 121.371 119.914 -0.196 0.000 2.568 307 V HA -0.248 3.873 4.120 0.000 0.000 0.253 307 V C 2.107 177.989 176.094 -0.353 0.000 1.072 307 V CA 1.430 63.581 62.300 -0.247 0.000 1.084 307 V CB -0.439 31.231 31.823 -0.255 0.000 0.676 307 V HN 0.280 nan 8.190 nan 0.000 0.469 308 I N -0.364 119.936 120.570 -0.450 0.000 2.333 308 I HA -0.169 4.001 4.170 0.000 0.000 0.246 308 I C 2.532 178.532 176.117 -0.193 0.000 1.106 308 I CA 1.273 62.322 61.300 -0.418 0.000 1.411 308 I CB -0.453 37.301 38.000 -0.409 0.000 1.082 308 I HN 0.231 nan 8.210 nan 0.000 0.420 309 K N 1.549 121.859 120.400 -0.150 0.000 2.152 309 K HA -0.158 4.162 4.320 0.000 0.000 0.206 309 K C 0.605 177.163 176.600 -0.069 0.000 1.048 309 K CA 1.259 57.495 56.287 -0.084 0.000 0.933 309 K CB 0.131 32.589 32.500 -0.070 0.000 0.721 309 K HN 0.379 nan 8.250 nan 0.000 0.447 310 E N 0.000 120.146 120.200 -0.090 0.000 2.725 310 E HA 0.000 4.350 4.350 0.000 0.000 0.291 310 E CA 0.000 56.359 56.400 -0.067 0.000 0.976 310 E CB 0.000 29.659 29.700 -0.069 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440