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 1kyo_1_D DATA FIRST_RESID 62 DATA SEQUENCE MTAAEHGLHA PAYAWSHNGP FETFDHASIR RGYQVYREVC AACHSLDRVA DATA SEQUENCE WRTLVGVSHT NEEVRNMAEE FEYDDEPDEQ GNPKKRPGKL SDYIPGPYPN DATA SEQUENCE EQAARAANQG ALPPDLSLIV KARHGGCDYI FSLLTGYPDE PPAGVALPPG DATA SEQUENCE SNYNPYFPGG SIAMARVLFD DMVEYEDGTP ATTSQMAKDV TTFLNWCAEP DATA SEQUENCE EHDERKRLGL KTVIILSSLY LLSIWVKKFK WAGIKTRKFV FNPPK 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 62 M HA 0.000 nan 4.480 nan 0.000 0.227 62 M C 0.000 176.188 176.300 -0.186 0.000 1.140 62 M CA 0.000 55.177 55.300 -0.205 0.000 0.988 62 M CB 0.000 32.291 32.600 -0.515 0.000 1.302 63 T N 2.182 116.655 114.554 -0.134 0.000 2.871 63 T HA 0.330 4.681 4.350 0.000 0.000 0.296 63 T C 1.175 175.843 174.700 -0.053 0.000 0.998 63 T CA 0.571 62.634 62.100 -0.062 0.000 1.162 63 T CB 1.056 69.901 68.868 -0.039 0.000 0.947 63 T HN 0.845 nan 8.240 nan 0.000 0.536 64 A N 4.279 127.119 122.820 0.032 0.000 1.997 64 A HA -0.009 4.311 4.320 0.000 0.000 0.221 64 A C 2.725 180.345 177.584 0.061 0.000 1.172 64 A CA 2.239 54.328 52.037 0.087 0.000 0.645 64 A CB -1.462 17.584 19.000 0.077 0.000 0.813 64 A HN 1.454 nan 8.150 nan 0.000 0.454 65 A N -0.505 122.336 122.820 0.035 0.000 1.978 65 A HA -0.187 4.133 4.320 0.000 0.000 0.220 65 A C 1.913 179.506 177.584 0.014 0.000 1.170 65 A CA 1.766 53.829 52.037 0.044 0.000 0.636 65 A CB -0.422 18.614 19.000 0.060 0.000 0.810 65 A HN 0.697 nan 8.150 nan 0.000 0.448 66 E N -1.621 118.560 120.200 -0.033 0.000 2.086 66 E HA -0.095 4.255 4.350 0.000 0.000 0.190 66 E C 1.951 178.511 176.600 -0.067 0.000 0.975 66 E CA 0.679 57.032 56.400 -0.080 0.000 0.813 66 E CB -0.218 29.395 29.700 -0.144 0.000 0.768 66 E HN 0.634 nan 8.360 nan 0.000 0.457 67 H N 0.136 119.188 119.070 -0.029 0.000 2.421 67 H HA 0.049 4.605 4.556 0.000 0.000 0.298 67 H C 1.046 176.357 175.328 -0.028 0.000 1.087 67 H CA 1.415 57.444 56.048 -0.032 0.000 1.330 67 H CB -0.123 29.630 29.762 -0.014 0.000 1.388 67 H HN 0.243 nan 8.280 nan 0.000 0.526 68 G N -0.074 108.791 108.800 0.108 0.000 2.675 68 G HA2 -0.193 3.767 3.960 0.000 0.000 0.686 68 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 68 G C -0.682 174.267 174.900 0.083 0.000 1.215 68 G CA -0.271 44.867 45.100 0.063 0.000 0.777 68 G HN 0.313 nan 8.290 nan 0.000 0.638 69 L N 2.991 124.220 121.223 0.010 0.000 2.410 69 L HA 0.293 4.633 4.340 0.000 0.000 0.273 69 L C 1.211 178.182 176.870 0.168 0.000 1.144 69 L CA -0.400 54.437 54.840 -0.005 0.000 0.863 69 L CB 0.649 42.537 42.059 -0.285 0.000 1.140 69 L HN 0.876 nan 8.230 nan 0.000 0.463 70 H N 4.919 124.055 119.070 0.109 0.000 3.004 70 H HA 0.092 4.648 4.556 0.000 0.000 0.316 70 H C -0.478 175.018 175.328 0.279 0.000 1.014 70 H CA 0.034 56.177 56.048 0.158 0.000 1.454 70 H CB 1.032 30.840 29.762 0.077 0.000 1.472 70 H HN 0.764 nan 8.280 nan 0.000 0.571 71 A N 8.116 130.857 122.820 -0.131 0.000 2.440 71 A HA 0.267 4.587 4.320 0.000 0.000 0.251 71 A C -2.037 175.422 177.584 -0.208 0.000 1.089 71 A CA -1.202 50.834 52.037 -0.001 0.000 0.779 71 A CB -0.009 19.036 19.000 0.075 0.000 1.022 71 A HN 0.673 nan 8.150 nan 0.000 0.492 72 P HA 0.325 nan 4.420 nan 0.000 0.274 72 P C -0.534 176.651 177.300 -0.192 0.000 1.256 72 P CA -0.238 62.799 63.100 -0.104 0.000 0.795 72 P CB 0.986 32.543 31.700 -0.239 0.000 1.038 73 A N 1.766 124.487 122.820 -0.164 0.000 2.478 73 A HA 0.375 4.695 4.320 0.000 0.000 0.327 73 A C -0.460 177.002 177.584 -0.205 0.000 1.431 73 A CA -0.433 51.558 52.037 -0.077 0.000 1.014 73 A CB -1.080 17.932 19.000 0.020 0.000 1.143 73 A HN 0.363 nan 8.150 nan 0.000 0.532 74 Y N 0.933 121.221 120.300 -0.020 0.000 2.314 74 Y HA 0.352 4.902 4.550 0.000 0.000 0.334 74 Y C 1.121 176.818 175.900 -0.338 0.000 1.266 74 Y CA 0.205 58.122 58.100 -0.305 0.000 1.391 74 Y CB 1.012 39.042 38.460 -0.716 0.000 1.306 74 Y HN 0.683 nan 8.280 nan 0.000 0.558 75 A N 2.918 125.595 122.820 -0.238 0.000 2.807 75 A HA 0.256 4.576 4.320 0.000 0.000 0.307 75 A C -1.289 176.110 177.584 -0.308 0.000 1.532 75 A CA -0.626 51.302 52.037 -0.182 0.000 1.215 75 A CB -1.100 17.832 19.000 -0.113 0.000 1.127 75 A HN 0.715 nan 8.150 nan 0.000 0.543 76 W N 1.732 122.951 121.300 -0.135 0.000 2.303 76 W HA 0.241 4.901 4.660 0.000 0.000 0.318 76 W C 1.550 177.922 176.519 -0.245 0.000 1.362 76 W CA 0.419 57.590 57.345 -0.289 0.000 1.234 76 W CB 0.631 29.765 29.460 -0.542 0.000 1.248 76 W HN 0.827 nan 8.180 nan 0.000 0.546 77 S N 0.835 116.543 115.700 0.013 0.000 2.462 77 S HA -0.334 4.136 4.470 0.000 0.000 0.243 77 S C 1.129 175.841 174.600 0.186 0.000 1.003 77 S CA 1.834 60.090 58.200 0.093 0.000 0.970 77 S CB -0.714 62.569 63.200 0.138 0.000 0.762 77 S HN 0.744 nan 8.310 nan 0.000 0.510 78 H N -0.681 118.573 119.070 0.306 0.000 2.652 78 H HA 0.430 4.986 4.556 0.000 0.000 0.274 78 H C -0.141 175.309 175.328 0.203 0.000 1.021 78 H CA -0.789 55.406 56.048 0.246 0.000 1.187 78 H CB -1.104 28.791 29.762 0.223 0.000 1.505 78 H HN 0.368 nan 8.280 nan 0.000 0.530 79 N N 1.271 120.102 118.700 0.218 0.000 2.416 79 N HA 0.406 5.146 4.740 0.000 0.000 0.265 79 N C -0.418 175.173 175.510 0.134 0.000 1.195 79 N CA 0.461 53.632 53.050 0.201 0.000 0.943 79 N CB 0.714 39.305 38.487 0.173 0.000 1.115 79 N HN 0.670 nan 8.380 nan 0.000 0.481 80 G N 2.793 111.647 108.800 0.089 0.000 2.158 80 G HA2 -0.034 3.926 3.960 0.000 0.000 0.238 80 G HA3 -0.034 3.926 3.960 0.000 0.000 0.238 80 G C -2.398 172.452 174.900 -0.082 0.000 1.723 80 G CA -0.866 44.242 45.100 0.014 0.000 0.911 80 G HN 0.213 nan 8.290 nan 0.000 0.741 81 P HA -0.086 nan 4.420 nan 0.000 0.222 81 P C 0.890 177.897 177.300 -0.488 0.000 1.142 81 P CA 1.208 64.024 63.100 -0.473 0.000 0.788 81 P CB -0.002 31.258 31.700 -0.732 0.000 0.767 82 F N -1.105 118.845 119.950 -0.000 0.000 2.682 82 F HA 0.200 4.727 4.527 0.000 0.000 0.308 82 F C 0.994 176.804 175.800 0.018 0.000 1.093 82 F CA -0.574 57.426 58.000 0.001 0.000 1.244 82 F CB 0.273 39.279 39.000 0.009 0.000 1.052 82 F HN -0.261 nan 8.300 nan 0.000 0.573 83 E N 1.627 121.928 120.200 0.168 0.000 2.249 83 E HA 0.254 4.604 4.350 0.000 0.000 0.280 83 E C 0.285 176.997 176.600 0.187 0.000 1.016 83 E CA -0.194 56.313 56.400 0.177 0.000 0.830 83 E CB 1.237 31.053 29.700 0.194 0.000 1.081 83 E HN 0.079 nan 8.360 nan 0.000 0.395 84 T N -0.916 113.758 114.554 0.200 0.000 2.897 84 T HA 0.547 4.897 4.350 0.000 0.000 0.278 84 T C 0.530 175.430 174.700 0.334 0.000 0.981 84 T CA -0.689 61.556 62.100 0.242 0.000 0.973 84 T CB 0.488 69.461 68.868 0.175 0.000 1.092 84 T HN 0.265 nan 8.240 nan 0.000 0.543 85 F N 0.493 120.640 119.950 0.328 0.000 2.435 85 F HA 0.262 4.789 4.527 0.000 0.000 0.316 85 F C 1.140 177.127 175.800 0.311 0.000 1.220 85 F CA -0.648 57.498 58.000 0.243 0.000 1.241 85 F CB 0.547 39.626 39.000 0.132 0.000 1.234 85 F HN 0.591 nan 8.300 nan 0.000 0.569 86 D N 0.328 121.030 120.400 0.503 0.000 2.485 86 D HA 0.115 4.756 4.640 0.000 0.000 0.221 86 D C 0.882 177.354 176.300 0.286 0.000 1.112 86 D CA -0.000 54.183 54.000 0.306 0.000 0.911 86 D CB -0.141 40.791 40.800 0.220 0.000 1.019 86 D HN 0.437 nan 8.370 nan 0.000 0.516 87 H N 2.156 121.267 119.070 0.068 0.000 2.492 87 H HA -0.167 4.389 4.556 0.000 0.000 0.296 87 H C 1.685 176.965 175.328 -0.080 0.000 1.095 87 H CA 0.817 56.846 56.048 -0.031 0.000 1.281 87 H CB 0.511 30.252 29.762 -0.035 0.000 1.374 87 H HN 0.500 nan 8.280 nan 0.000 0.545 88 A N 0.301 123.166 122.820 0.075 0.000 1.898 88 A HA -0.169 4.151 4.320 0.000 0.000 0.216 88 A C 2.548 180.096 177.584 -0.060 0.000 1.181 88 A CA 1.637 53.663 52.037 -0.018 0.000 0.620 88 A CB -0.567 18.426 19.000 -0.011 0.000 0.819 88 A HN 0.311 nan 8.150 nan 0.000 0.442 89 S N -0.694 115.003 115.700 -0.004 0.000 2.406 89 S HA -0.038 4.432 4.470 0.000 0.000 0.228 89 S C 1.853 176.439 174.600 -0.024 0.000 1.020 89 S CA 1.023 59.218 58.200 -0.010 0.000 0.965 89 S CB -0.514 62.735 63.200 0.081 0.000 0.798 89 S HN 0.481 nan 8.310 nan 0.000 0.488 90 I N 1.080 121.628 120.570 -0.037 0.000 2.226 90 I HA -0.193 3.978 4.170 0.000 0.000 0.245 90 I C 2.737 178.792 176.117 -0.103 0.000 1.100 90 I CA 1.355 62.612 61.300 -0.071 0.000 1.374 90 I CB -0.330 37.513 38.000 -0.262 0.000 1.057 90 I HN 0.288 nan 8.210 nan 0.000 0.413 91 R N 1.127 121.518 120.500 -0.181 0.000 2.083 91 R HA -0.170 4.170 4.340 0.000 0.000 0.237 91 R C 2.489 178.685 176.300 -0.173 0.000 1.137 91 R CA 1.570 57.516 56.100 -0.256 0.000 0.951 91 R CB -0.133 29.965 30.300 -0.337 0.000 0.851 91 R HN 0.254 nan 8.270 nan 0.000 0.434 92 R N -0.649 119.716 120.500 -0.224 0.000 2.120 92 R HA -0.074 4.266 4.340 0.000 0.000 0.234 92 R C 2.322 178.532 176.300 -0.151 0.000 1.123 92 R CA 1.182 57.089 56.100 -0.321 0.000 0.975 92 R CB -0.429 29.473 30.300 -0.663 0.000 0.866 92 R HN 0.424 nan 8.270 nan 0.000 0.446 93 G N 0.359 109.092 108.800 -0.113 0.000 2.418 93 G HA2 -0.336 3.625 3.960 0.000 0.000 0.217 93 G HA3 -0.336 3.625 3.960 0.000 0.000 0.217 93 G C 1.222 175.842 174.900 -0.468 0.000 1.158 93 G CA 0.613 45.660 45.100 -0.089 0.000 0.771 93 G HN 0.325 nan 8.290 nan 0.000 0.545 94 Y N 0.978 120.828 120.300 -0.751 0.000 2.128 94 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 94 Y C 2.931 178.680 175.900 -0.252 0.000 1.154 94 Y CA 2.376 59.962 58.100 -0.858 0.000 1.149 94 Y CB -0.411 37.858 38.460 -0.317 0.000 0.976 94 Y HN 0.329 nan 8.280 nan 0.000 0.505 95 Q N -0.514 119.189 119.800 -0.163 0.000 2.061 95 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 95 Q C 2.159 178.106 176.000 -0.088 0.000 0.984 95 Q CA 2.443 58.202 55.803 -0.074 0.000 0.846 95 Q CB -0.220 28.578 28.738 0.100 0.000 0.902 95 Q HN 0.441 nan 8.270 nan 0.000 0.421 96 V N 0.443 120.351 119.914 -0.010 0.000 2.469 96 V HA -0.260 3.860 4.120 0.000 0.000 0.251 96 V C 1.955 178.020 176.094 -0.049 0.000 1.064 96 V CA 1.964 64.277 62.300 0.021 0.000 1.066 96 V CB -0.901 30.985 31.823 0.104 0.000 0.667 96 V HN 0.474 nan 8.190 nan 0.000 0.461 97 Y N 1.754 121.921 120.300 -0.221 0.000 2.153 97 Y HA -0.156 4.394 4.550 0.000 0.000 0.289 97 Y C 2.705 178.481 175.900 -0.206 0.000 1.127 97 Y CA 2.053 60.048 58.100 -0.176 0.000 1.131 97 Y CB -0.260 38.087 38.460 -0.188 0.000 0.995 97 Y HN 0.125 nan 8.280 nan 0.000 0.505 98 R N 1.049 121.248 120.500 -0.503 0.000 2.120 98 R HA -0.130 4.210 4.340 0.000 0.000 0.234 98 R C 1.781 177.925 176.300 -0.259 0.000 1.123 98 R CA 2.262 58.109 56.100 -0.422 0.000 0.975 98 R CB -0.434 29.648 30.300 -0.363 0.000 0.866 98 R HN 0.587 nan 8.270 nan 0.000 0.446 99 E N -1.380 118.703 120.200 -0.196 0.000 2.216 99 E HA 0.024 4.374 4.350 0.000 0.000 0.192 99 E C 1.382 177.911 176.600 -0.119 0.000 0.973 99 E CA 0.946 57.276 56.400 -0.117 0.000 0.851 99 E CB 0.530 30.191 29.700 -0.066 0.000 0.804 99 E HN 0.166 nan 8.360 nan 0.000 0.477 100 V N -0.387 119.441 119.914 -0.143 0.000 2.948 100 V HA -0.084 4.036 4.120 0.000 0.000 0.234 100 V C 2.138 178.161 176.094 -0.118 0.000 1.205 100 V CA 0.457 62.693 62.300 -0.106 0.000 1.234 100 V CB -0.034 31.746 31.823 -0.072 0.000 1.020 100 V HN 0.323 nan 8.190 nan 0.000 0.491 101 C N 1.528 120.736 119.300 -0.153 0.000 2.466 101 C HA 0.117 4.577 4.460 0.000 0.000 0.278 101 C C 3.058 177.931 174.990 -0.195 0.000 1.288 101 C CA 0.615 59.588 59.018 -0.075 0.000 1.722 101 C CB -1.231 26.544 27.740 0.058 0.000 2.017 101 C HN 0.584 nan 8.230 nan 0.000 0.488 102 A N 0.731 123.150 122.820 -0.670 0.000 2.194 102 A HA 0.085 4.405 4.320 0.000 0.000 0.220 102 A C 2.179 179.606 177.584 -0.261 0.000 1.162 102 A CA 1.737 53.390 52.037 -0.640 0.000 0.674 102 A CB -0.544 17.951 19.000 -0.841 0.000 0.789 102 A HN 0.635 nan 8.150 nan 0.000 0.470 103 A N -2.469 120.236 122.820 -0.192 0.000 2.167 103 A HA 0.129 4.449 4.320 0.000 0.000 0.214 103 A C 1.624 179.109 177.584 -0.165 0.000 1.151 103 A CA 1.377 53.324 52.037 -0.150 0.000 0.735 103 A CB -0.477 18.471 19.000 -0.087 0.000 0.802 103 A HN 0.618 nan 8.150 nan 0.000 0.467 104 C N -1.954 117.271 119.300 -0.125 0.000 4.111 104 C HA 0.322 4.782 4.460 0.000 0.000 0.443 104 C C 0.207 175.073 174.990 -0.206 0.000 1.586 104 C CA -0.578 58.377 59.018 -0.106 0.000 2.085 104 C CB -0.502 27.161 27.740 -0.129 0.000 3.126 104 C HN 0.544 nan 8.230 nan 0.000 0.684 105 H N 1.530 120.624 119.070 0.041 0.000 2.489 105 H HA 0.430 4.986 4.556 0.000 0.000 0.343 105 H C -0.084 175.346 175.328 0.169 0.000 1.086 105 H CA 0.298 56.423 56.048 0.129 0.000 1.198 105 H CB 2.001 31.877 29.762 0.189 0.000 1.490 105 H HN 0.350 nan 8.280 nan 0.000 0.504 106 S N 2.088 117.936 115.700 0.246 0.000 2.645 106 S HA 0.356 4.827 4.470 0.000 0.000 0.266 106 S C 0.172 174.857 174.600 0.141 0.000 1.258 106 S CA -0.739 57.559 58.200 0.164 0.000 0.990 106 S CB 1.322 64.576 63.200 0.090 0.000 0.967 106 S HN 0.403 nan 8.310 nan 0.000 0.556 107 L N 1.194 122.445 121.223 0.047 0.000 2.745 107 L HA 0.360 4.700 4.340 0.000 0.000 0.296 107 L C 0.184 177.016 176.870 -0.063 0.000 1.362 107 L CA 0.042 54.839 54.840 -0.073 0.000 0.724 107 L CB 0.554 42.484 42.059 -0.215 0.000 1.069 107 L HN 0.710 nan 8.230 nan 0.000 0.535 108 D N -0.010 120.378 120.400 -0.019 0.000 2.271 108 D HA -0.150 4.490 4.640 0.000 0.000 0.207 108 D C 1.501 177.823 176.300 0.038 0.000 0.983 108 D CA 1.111 55.110 54.000 -0.001 0.000 0.878 108 D CB 0.315 41.100 40.800 -0.024 0.000 0.920 108 D HN 0.476 nan 8.370 nan 0.000 0.479 109 R N 0.067 120.572 120.500 0.009 0.000 2.280 109 R HA 0.133 4.473 4.340 0.000 0.000 0.195 109 R C 0.267 176.626 176.300 0.097 0.000 0.935 109 R CA 0.045 56.174 56.100 0.048 0.000 1.033 109 R CB 0.844 31.111 30.300 -0.056 0.000 0.964 109 R HN -0.015 nan 8.270 nan 0.000 0.489 110 V N 2.190 122.086 119.914 -0.029 0.000 2.348 110 V HA 0.342 4.463 4.120 0.000 0.000 0.270 110 V C 0.283 176.162 176.094 -0.358 0.000 1.037 110 V CA -0.813 61.371 62.300 -0.192 0.000 0.872 110 V CB 1.051 32.739 31.823 -0.226 0.000 1.002 110 V HN 0.178 nan 8.190 nan 0.000 0.464 111 A N 4.176 126.637 122.820 -0.597 0.000 2.331 111 A HA 0.426 4.746 4.320 0.000 0.000 0.283 111 A C 0.592 177.940 177.584 -0.394 0.000 1.142 111 A CA -0.408 51.084 52.037 -0.909 0.000 0.812 111 A CB 0.197 18.457 19.000 -1.233 0.000 1.074 111 A HN 0.918 nan 8.150 nan 0.000 0.497 112 W N 1.407 122.575 121.300 -0.219 0.000 2.290 112 W HA -0.384 4.276 4.660 0.000 0.000 0.323 112 W C 2.565 179.027 176.519 -0.096 0.000 1.260 112 W CA 2.363 59.641 57.345 -0.113 0.000 1.266 112 W CB -0.207 29.205 29.460 -0.080 0.000 1.149 112 W HN 0.903 nan 8.180 nan 0.000 0.482 113 R N 0.395 120.969 120.500 0.123 0.000 2.154 113 R HA -0.208 4.132 4.340 0.000 0.000 0.248 113 R C 1.762 178.108 176.300 0.077 0.000 1.155 113 R CA 2.132 58.273 56.100 0.069 0.000 0.979 113 R CB -2.050 28.263 30.300 0.021 0.000 0.869 113 R HN 0.292 nan 8.270 nan 0.000 0.452 114 T N -1.775 112.826 114.554 0.077 0.000 3.051 114 T HA 0.016 4.367 4.350 0.000 0.000 0.269 114 T C 1.508 176.405 174.700 0.329 0.000 1.127 114 T CA 0.664 62.876 62.100 0.186 0.000 1.107 114 T CB -0.044 68.902 68.868 0.130 0.000 0.898 114 T HN 0.137 nan 8.240 nan 0.000 0.517 115 L N 0.973 122.306 121.223 0.183 0.000 2.202 115 L HA 0.321 4.661 4.340 0.000 0.000 0.205 115 L C 1.087 177.970 176.870 0.021 0.000 1.083 115 L CA 0.364 55.220 54.840 0.027 0.000 0.790 115 L CB -0.420 41.610 42.059 -0.048 0.000 0.942 115 L HN 0.123 nan 8.230 nan 0.000 0.452 116 V N 1.486 121.434 119.914 0.056 0.000 2.583 116 V HA 0.181 4.302 4.120 0.000 0.000 0.302 116 V C 1.496 177.621 176.094 0.052 0.000 1.033 116 V CA 1.153 63.483 62.300 0.050 0.000 1.194 116 V CB -0.543 31.309 31.823 0.048 0.000 0.879 116 V HN 0.715 nan 8.190 nan 0.000 0.482 117 G N 3.418 112.243 108.800 0.043 0.000 2.159 117 G HA2 -0.222 3.738 3.960 0.000 0.000 0.256 117 G HA3 -0.222 3.738 3.960 0.000 0.000 0.256 117 G C 0.351 175.287 174.900 0.060 0.000 0.977 117 G CA 0.305 45.437 45.100 0.054 0.000 0.652 117 G HN 0.749 nan 8.290 nan 0.000 0.531 118 V N -0.239 119.664 119.914 -0.019 0.000 3.058 118 V HA 0.250 4.370 4.120 0.000 0.000 0.233 118 V C 2.119 178.038 176.094 -0.291 0.000 1.255 118 V CA 2.313 64.512 62.300 -0.169 0.000 1.267 118 V CB 0.695 32.294 31.823 -0.373 0.000 1.049 118 V HN 0.982 nan 8.190 nan 0.000 0.486 119 S N -1.576 113.970 115.700 -0.258 0.000 2.691 119 S HA 0.316 4.786 4.470 0.000 0.000 0.258 119 S C 0.401 174.762 174.600 -0.398 0.000 1.078 119 S CA -0.174 57.840 58.200 -0.311 0.000 1.000 119 S CB 0.442 63.446 63.200 -0.327 0.000 0.942 119 S HN 0.595 nan 8.310 nan 0.000 0.521 120 H N 1.387 120.374 119.070 -0.139 0.000 2.960 120 H HA 0.713 5.269 4.556 0.000 0.000 0.303 120 H C -0.263 175.031 175.328 -0.057 0.000 1.412 120 H CA -0.185 55.809 56.048 -0.091 0.000 1.227 120 H CB 0.837 30.533 29.762 -0.110 0.000 1.912 120 H HN 0.270 nan 8.280 nan 0.000 0.583 121 T N -1.862 112.758 114.554 0.111 0.000 2.944 121 T HA 0.160 4.510 4.350 0.000 0.000 0.284 121 T C 1.123 175.842 174.700 0.032 0.000 1.010 121 T CA -0.836 61.294 62.100 0.049 0.000 1.025 121 T CB 1.324 70.210 68.868 0.029 0.000 1.079 121 T HN 0.569 nan 8.240 nan 0.000 0.516 122 N N 0.637 119.347 118.700 0.018 0.000 2.091 122 N HA -0.180 4.560 4.740 0.000 0.000 0.193 122 N C 1.438 176.940 175.510 -0.013 0.000 1.021 122 N CA 1.796 54.849 53.050 0.005 0.000 0.862 122 N CB -0.229 38.261 38.487 0.005 0.000 1.018 122 N HN 0.698 nan 8.380 nan 0.000 0.429 123 E N 0.851 121.045 120.200 -0.010 0.000 2.046 123 E HA -0.065 4.285 4.350 0.000 0.000 0.190 123 E C 1.927 178.505 176.600 -0.035 0.000 0.982 123 E CA 0.895 57.282 56.400 -0.022 0.000 0.800 123 E CB -0.239 29.453 29.700 -0.013 0.000 0.756 123 E HN 0.471 nan 8.360 nan 0.000 0.449 124 E N 0.154 120.345 120.200 -0.015 0.000 2.085 124 E HA -0.175 4.175 4.350 0.000 0.000 0.194 124 E C 2.067 178.610 176.600 -0.096 0.000 0.994 124 E CA 1.479 57.868 56.400 -0.019 0.000 0.801 124 E CB -0.061 29.676 29.700 0.061 0.000 0.743 124 E HN 0.103 nan 8.360 nan 0.000 0.453 125 V N 1.165 121.016 119.914 -0.105 0.000 2.323 125 V HA -0.232 3.888 4.120 0.000 0.000 0.244 125 V C 2.459 178.415 176.094 -0.230 0.000 1.041 125 V CA 1.887 64.086 62.300 -0.167 0.000 1.025 125 V CB -0.618 31.165 31.823 -0.066 0.000 0.656 125 V HN 0.208 nan 8.190 nan 0.000 0.451 126 R N 0.770 121.180 120.500 -0.151 0.000 2.103 126 R HA -0.249 4.091 4.340 0.000 0.000 0.242 126 R C 2.023 178.205 176.300 -0.196 0.000 1.142 126 R CA 2.523 58.527 56.100 -0.159 0.000 0.960 126 R CB -0.401 29.845 30.300 -0.090 0.000 0.858 126 R HN 0.638 nan 8.270 nan 0.000 0.439 127 N N -0.428 118.174 118.700 -0.163 0.000 2.188 127 N HA -0.075 4.665 4.740 0.000 0.000 0.184 127 N C 1.726 177.113 175.510 -0.206 0.000 1.018 127 N CA 1.652 54.612 53.050 -0.149 0.000 0.858 127 N CB 0.002 38.433 38.487 -0.094 0.000 0.989 127 N HN 0.235 nan 8.380 nan 0.000 0.426 128 M N -0.024 119.410 119.600 -0.277 0.000 2.254 128 M HA 0.005 4.485 4.480 0.000 0.000 0.265 128 M C 2.190 178.156 176.300 -0.556 0.000 1.066 128 M CA 0.899 56.010 55.300 -0.314 0.000 1.123 128 M CB -0.133 32.298 32.600 -0.282 0.000 1.388 128 M HN 0.231 nan 8.290 nan 0.000 0.425 129 A N 0.621 122.913 122.820 -0.880 0.000 1.873 129 A HA -0.141 4.179 4.320 0.000 0.000 0.215 129 A C 1.863 179.321 177.584 -0.210 0.000 1.186 129 A CA 1.446 52.890 52.037 -0.988 0.000 0.616 129 A CB -0.670 17.719 19.000 -1.019 0.000 0.823 129 A HN 0.494 nan 8.150 nan 0.000 0.442 130 E N 0.004 120.093 120.200 -0.184 0.000 2.401 130 E HA -0.178 4.172 4.350 0.000 0.000 0.199 130 E C 1.465 178.023 176.600 -0.069 0.000 1.023 130 E CA 0.904 57.265 56.400 -0.064 0.000 0.859 130 E CB -0.152 29.501 29.700 -0.079 0.000 0.780 130 E HN 0.716 nan 8.360 nan 0.000 0.523 131 E N -0.344 119.747 120.200 -0.182 0.000 2.418 131 E HA -0.040 4.310 4.350 0.000 0.000 0.197 131 E C -0.254 176.071 176.600 -0.458 0.000 1.026 131 E CA 0.320 56.507 56.400 -0.355 0.000 0.862 131 E CB 0.169 29.555 29.700 -0.525 0.000 0.799 131 E HN 0.108 nan 8.360 nan 0.000 0.518 132 F N 0.661 120.616 119.950 0.009 0.000 2.522 132 F HA 0.321 4.848 4.527 0.000 0.000 0.324 132 F C 0.422 176.212 175.800 -0.017 0.000 1.077 132 F CA -1.086 56.902 58.000 -0.018 0.000 0.944 132 F CB 1.407 40.394 39.000 -0.023 0.000 1.175 132 F HN -0.289 nan 8.300 nan 0.000 0.468 133 E N 1.227 121.482 120.200 0.092 0.000 2.204 133 E HA 0.437 4.787 4.350 0.000 0.000 0.276 133 E C -1.630 174.932 176.600 -0.063 0.000 0.974 133 E CA -0.678 55.770 56.400 0.080 0.000 0.815 133 E CB 1.698 31.432 29.700 0.056 0.000 1.119 133 E HN 0.488 nan 8.360 nan 0.000 0.393 134 Y N 0.235 120.608 120.300 0.122 0.000 2.576 134 Y HA 0.181 4.731 4.550 0.000 0.000 0.346 134 Y C 0.001 175.949 175.900 0.079 0.000 1.018 134 Y CA -1.219 56.947 58.100 0.109 0.000 1.050 134 Y CB 1.445 39.978 38.460 0.123 0.000 1.280 134 Y HN 0.380 nan 8.280 nan 0.000 0.474 135 D N 1.727 122.268 120.400 0.235 0.000 2.424 135 D HA 0.050 4.691 4.640 0.000 0.000 0.244 135 D C -0.785 175.592 176.300 0.129 0.000 1.134 135 D CA 0.708 54.794 54.000 0.143 0.000 0.881 135 D CB 1.125 41.991 40.800 0.109 0.000 1.191 135 D HN 0.496 nan 8.370 nan 0.000 0.445 136 D N 0.488 120.945 120.400 0.094 0.000 2.450 136 D HA 0.197 4.838 4.640 0.000 0.000 0.238 136 D C -0.777 175.554 176.300 0.053 0.000 1.020 136 D CA -0.608 53.436 54.000 0.072 0.000 1.010 136 D CB 1.191 42.032 40.800 0.067 0.000 1.342 136 D HN 0.030 nan 8.370 nan 0.000 0.530 137 E N 1.562 121.787 120.200 0.042 0.000 2.415 137 E HA 0.183 4.533 4.350 0.000 0.000 0.263 137 E C -1.815 174.803 176.600 0.030 0.000 0.995 137 E CA -0.804 55.615 56.400 0.033 0.000 0.915 137 E CB 0.393 30.109 29.700 0.026 0.000 0.951 137 E HN 0.228 nan 8.360 nan 0.000 0.449 138 P HA -0.067 nan 4.420 nan 0.000 0.268 138 P C -0.589 176.724 177.300 0.021 0.000 1.208 138 P CA -0.276 62.839 63.100 0.024 0.000 0.777 138 P CB 0.580 32.293 31.700 0.022 0.000 0.875 139 D N 0.944 121.356 120.400 0.019 0.000 2.376 139 D HA -0.027 4.613 4.640 0.000 0.000 0.268 139 D C 1.319 177.627 176.300 0.014 0.000 1.252 139 D CA -0.201 53.809 54.000 0.017 0.000 1.041 139 D CB -0.233 40.576 40.800 0.016 0.000 1.109 139 D HN 0.306 nan 8.370 nan 0.000 0.552 140 E N -0.465 119.743 120.200 0.012 0.000 2.108 140 E HA -0.285 4.065 4.350 0.000 0.000 0.203 140 E C 1.660 178.266 176.600 0.010 0.000 1.022 140 E CA 1.721 58.127 56.400 0.011 0.000 0.823 140 E CB -0.370 29.335 29.700 0.009 0.000 0.744 140 E HN 0.548 nan 8.360 nan 0.000 0.456 141 Q N -0.945 118.861 119.800 0.011 0.000 2.246 141 Q HA 0.250 4.590 4.340 0.000 0.000 0.202 141 Q C 0.493 176.500 176.000 0.011 0.000 0.883 141 Q CA 0.449 56.258 55.803 0.010 0.000 0.952 141 Q CB 0.945 29.688 28.738 0.009 0.000 1.078 141 Q HN 0.413 nan 8.270 nan 0.000 0.493 142 G N 1.176 109.983 108.800 0.013 0.000 2.256 142 G HA2 -0.288 3.672 3.960 0.000 0.000 0.272 142 G HA3 -0.288 3.672 3.960 0.000 0.000 0.272 142 G C -0.724 174.185 174.900 0.015 0.000 1.076 142 G CA -0.148 44.960 45.100 0.014 0.000 0.882 142 G HN 0.397 nan 8.290 nan 0.000 0.497 143 N N 1.802 120.511 118.700 0.016 0.000 2.437 143 N HA 0.513 5.253 4.740 0.000 0.000 0.259 143 N C -2.218 173.305 175.510 0.021 0.000 0.983 143 N CA -1.531 51.529 53.050 0.017 0.000 0.937 143 N CB 1.911 40.407 38.487 0.016 0.000 1.122 143 N HN 0.115 nan 8.380 nan 0.000 0.499 144 P HA -0.013 nan 4.420 nan 0.000 0.263 144 P C -1.203 176.116 177.300 0.030 0.000 1.195 144 P CA 0.250 63.367 63.100 0.028 0.000 0.762 144 P CB 0.467 32.184 31.700 0.028 0.000 0.799 145 K N 2.023 122.444 120.400 0.036 0.000 2.435 145 K HA 0.591 4.911 4.320 0.000 0.000 0.251 145 K C -0.241 176.390 176.600 0.051 0.000 0.954 145 K CA -1.276 55.034 56.287 0.038 0.000 0.820 145 K CB 1.881 34.401 32.500 0.033 0.000 1.292 145 K HN 0.018 nan 8.250 nan 0.000 0.436 146 K N 1.229 121.661 120.400 0.053 0.000 2.399 146 K HA 0.442 4.762 4.320 0.000 0.000 0.247 146 K C -0.437 176.213 176.600 0.082 0.000 1.036 146 K CA -0.687 55.644 56.287 0.073 0.000 0.977 146 K CB 0.945 33.483 32.500 0.063 0.000 1.272 146 K HN 0.822 nan 8.250 nan 0.000 0.501 147 R N 0.424 120.994 120.500 0.116 0.000 2.634 147 R HA 0.254 4.594 4.340 0.000 0.000 0.263 147 R C -2.994 173.408 176.300 0.172 0.000 1.060 147 R CA -1.244 54.928 56.100 0.119 0.000 0.898 147 R CB 2.122 32.491 30.300 0.115 0.000 1.253 147 R HN 0.308 nan 8.270 nan 0.000 0.461 148 P HA 0.123 nan 4.420 nan 0.000 0.271 148 P C 0.085 177.512 177.300 0.211 0.000 1.216 148 P CA 0.120 63.307 63.100 0.145 0.000 0.776 148 P CB 0.927 32.662 31.700 0.060 0.000 0.881 149 G N 3.185 112.195 108.800 0.351 0.000 2.647 149 G HA2 0.235 4.195 3.960 0.000 0.000 0.234 149 G HA3 0.235 4.195 3.960 0.000 0.000 0.234 149 G C -0.158 174.749 174.900 0.012 0.000 1.252 149 G CA -0.315 44.981 45.100 0.328 0.000 0.846 149 G HN 0.683 nan 8.290 nan 0.000 0.589 150 K N 0.341 120.683 120.400 -0.097 0.000 2.480 150 K HA 0.454 4.774 4.320 0.000 0.000 0.258 150 K C 0.831 177.403 176.600 -0.047 0.000 0.990 150 K CA -1.091 55.147 56.287 -0.082 0.000 0.857 150 K CB 1.526 33.992 32.500 -0.057 0.000 1.384 150 K HN 0.229 nan 8.250 nan 0.000 0.446 151 L N 0.974 122.181 121.223 -0.026 0.000 2.129 151 L HA -0.219 4.121 4.340 0.000 0.000 0.212 151 L C 2.235 179.139 176.870 0.056 0.000 1.087 151 L CA 2.070 56.935 54.840 0.041 0.000 0.757 151 L CB -0.541 41.528 42.059 0.016 0.000 0.896 151 L HN 0.931 nan 8.230 nan 0.000 0.434 152 S N -2.308 113.397 115.700 0.008 0.000 2.607 152 S HA -0.014 4.456 4.470 0.000 0.000 0.224 152 S C 0.575 175.160 174.600 -0.026 0.000 0.969 152 S CA -0.138 58.054 58.200 -0.013 0.000 0.927 152 S CB -0.352 62.847 63.200 -0.001 0.000 0.772 152 S HN 0.265 nan 8.310 nan 0.000 0.533 153 D N 0.517 120.919 120.400 0.003 0.000 2.423 153 D HA 0.392 5.032 4.640 0.000 0.000 0.255 153 D C -0.787 175.475 176.300 -0.064 0.000 1.174 153 D CA -0.284 53.717 54.000 0.003 0.000 1.008 153 D CB 0.419 41.036 40.800 -0.305 0.000 1.101 153 D HN 0.306 nan 8.370 nan 0.000 0.516 154 Y N -0.159 120.120 120.300 -0.036 0.000 2.360 154 Y HA 0.352 4.902 4.550 0.000 0.000 0.337 154 Y C 0.618 176.382 175.900 -0.226 0.000 1.039 154 Y CA -0.947 57.054 58.100 -0.165 0.000 1.109 154 Y CB 1.041 39.449 38.460 -0.088 0.000 1.201 154 Y HN 0.090 nan 8.280 nan 0.000 0.458 155 I N 6.680 126.925 120.570 -0.542 0.000 2.919 155 I HA -0.082 4.088 4.170 0.000 0.000 0.299 155 I C -1.868 174.142 176.117 -0.180 0.000 1.221 155 I CA -1.149 59.791 61.300 -0.601 0.000 1.424 155 I CB 0.016 37.614 38.000 -0.670 0.000 1.358 155 I HN 0.296 nan 8.210 nan 0.000 0.551 156 P HA 0.081 nan 4.420 nan 0.000 0.271 156 P C 0.052 177.263 177.300 -0.148 0.000 1.216 156 P CA -0.184 62.804 63.100 -0.186 0.000 0.776 156 P CB 0.804 32.249 31.700 -0.424 0.000 0.881 157 G N 3.042 111.796 108.800 -0.077 0.000 2.562 157 G HA2 0.352 4.312 3.960 0.000 0.000 0.275 157 G HA3 0.352 4.312 3.960 0.000 0.000 0.275 157 G C -1.249 173.572 174.900 -0.131 0.000 1.196 157 G CA -1.053 44.011 45.100 -0.061 0.000 0.908 157 G HN 0.365 nan 8.290 nan 0.000 0.524 158 P HA 0.066 nan 4.420 nan 0.000 0.230 158 P C -0.554 176.442 177.300 -0.506 0.000 1.168 158 P CA 0.692 63.518 63.100 -0.458 0.000 0.793 158 P CB 0.313 31.574 31.700 -0.732 0.000 0.851 159 Y N 0.612 120.913 120.300 0.002 0.000 2.377 159 Y HA 0.342 4.892 4.550 0.000 0.000 0.339 159 Y C -0.810 175.091 175.900 0.000 0.000 1.011 159 Y CA -2.354 55.744 58.100 -0.002 0.000 1.093 159 Y CB 0.954 39.407 38.460 -0.011 0.000 1.201 159 Y HN -0.201 nan 8.280 nan 0.000 0.455 160 P HA -0.063 nan 4.420 nan 0.000 0.222 160 P C -0.864 176.482 177.300 0.077 0.000 1.153 160 P CA 1.152 64.302 63.100 0.084 0.000 0.798 160 P CB 0.440 32.179 31.700 0.066 0.000 0.796 161 N N -2.213 116.541 118.700 0.091 0.000 3.106 161 N HA 0.074 4.815 4.740 0.000 0.000 0.253 161 N C 0.606 176.140 175.510 0.040 0.000 1.506 161 N CA -0.855 52.228 53.050 0.055 0.000 0.876 161 N CB 0.647 39.153 38.487 0.030 0.000 1.452 161 N HN -0.299 nan 8.380 nan 0.000 0.542 162 E N -0.466 119.743 120.200 0.014 0.000 2.047 162 E HA -0.250 4.100 4.350 0.000 0.000 0.191 162 E C 1.047 177.614 176.600 -0.055 0.000 0.987 162 E CA 1.527 57.918 56.400 -0.015 0.000 0.799 162 E CB -0.011 29.684 29.700 -0.007 0.000 0.752 162 E HN 0.579 nan 8.360 nan 0.000 0.449 163 Q N 0.394 120.171 119.800 -0.039 0.000 2.077 163 Q HA -0.171 4.169 4.340 0.000 0.000 0.206 163 Q C 2.003 177.951 176.000 -0.087 0.000 0.989 163 Q CA 2.137 57.909 55.803 -0.051 0.000 0.853 163 Q CB -0.475 28.245 28.738 -0.029 0.000 0.907 163 Q HN 0.422 nan 8.270 nan 0.000 0.418 164 A N 0.020 122.792 122.820 -0.081 0.000 1.969 164 A HA -0.007 4.313 4.320 0.000 0.000 0.218 164 A C 2.193 179.572 177.584 -0.342 0.000 1.169 164 A CA 1.518 53.486 52.037 -0.115 0.000 0.635 164 A CB -0.781 18.214 19.000 -0.008 0.000 0.810 164 A HN 0.377 nan 8.150 nan 0.000 0.445 165 A N 0.015 122.566 122.820 -0.449 0.000 1.898 165 A HA -0.115 4.206 4.320 0.000 0.000 0.216 165 A C 2.217 179.448 177.584 -0.588 0.000 1.181 165 A CA 1.362 52.832 52.037 -0.946 0.000 0.620 165 A CB -0.398 18.330 19.000 -0.453 0.000 0.819 165 A HN 0.528 nan 8.150 nan 0.000 0.442 166 R N -0.482 119.839 120.500 -0.298 0.000 2.148 166 R HA 0.039 4.379 4.340 0.000 0.000 0.223 166 R C 2.340 178.542 176.300 -0.164 0.000 1.088 166 R CA 0.880 56.868 56.100 -0.186 0.000 0.985 166 R CB -0.350 29.885 30.300 -0.109 0.000 0.880 166 R HN 0.508 nan 8.270 nan 0.000 0.451 167 A N 1.297 124.012 122.820 -0.176 0.000 1.898 167 A HA -0.035 4.285 4.320 0.000 0.000 0.216 167 A C 2.147 179.656 177.584 -0.125 0.000 1.181 167 A CA 1.553 53.518 52.037 -0.121 0.000 0.620 167 A CB -0.349 18.592 19.000 -0.099 0.000 0.819 167 A HN 0.343 nan 8.150 nan 0.000 0.442 168 A N -1.118 121.581 122.820 -0.201 0.000 2.259 168 A HA 0.157 4.477 4.320 0.000 0.000 0.208 168 A C 0.832 178.344 177.584 -0.120 0.000 1.201 168 A CA 0.308 52.260 52.037 -0.142 0.000 0.824 168 A CB -0.202 18.714 19.000 -0.139 0.000 0.838 168 A HN 0.428 nan 8.150 nan 0.000 0.485 169 N N 0.326 118.944 118.700 -0.137 0.000 2.536 169 N HA 0.073 4.813 4.740 0.000 0.000 0.286 169 N C -0.507 174.965 175.510 -0.063 0.000 1.577 169 N CA -0.039 52.956 53.050 -0.093 0.000 0.883 169 N CB 0.757 39.175 38.487 -0.115 0.000 1.390 169 N HN 0.274 nan 8.380 nan 0.000 0.491 170 Q N -1.022 118.748 119.800 -0.051 0.000 2.362 170 Q HA -0.221 4.120 4.340 0.000 0.000 0.220 170 Q C 0.866 176.847 176.000 -0.032 0.000 0.713 170 Q CA 1.516 57.300 55.803 -0.032 0.000 1.345 170 Q CB -1.849 26.877 28.738 -0.019 0.000 1.570 170 Q HN 0.669 nan 8.270 nan 0.000 0.701 171 G N -1.524 107.247 108.800 -0.049 0.000 2.211 171 G HA2 -0.074 3.886 3.960 0.000 0.000 0.201 171 G HA3 -0.074 3.886 3.960 0.000 0.000 0.201 171 G C 0.243 175.118 174.900 -0.040 0.000 0.997 171 G CA 0.282 45.357 45.100 -0.042 0.000 0.652 171 G HN 1.086 nan 8.290 nan 0.000 0.500 172 A N -0.199 122.595 122.820 -0.044 0.000 2.286 172 A HA 0.858 5.178 4.320 0.000 0.000 0.286 172 A C -0.284 177.267 177.584 -0.054 0.000 1.097 172 A CA -0.134 51.884 52.037 -0.033 0.000 0.821 172 A CB 1.285 20.272 19.000 -0.021 0.000 1.076 172 A HN 1.467 nan 8.150 nan 0.000 0.490 173 L N 2.174 123.382 121.223 -0.025 0.000 2.316 173 L HA 0.590 4.930 4.340 0.000 0.000 0.280 173 L C -2.580 174.295 176.870 0.009 0.000 1.006 173 L CA -1.879 52.945 54.840 -0.026 0.000 0.836 173 L CB 1.272 43.327 42.059 -0.007 0.000 1.221 173 L HN 0.335 nan 8.230 nan 0.000 0.418 174 P HA 0.283 nan 4.420 nan 0.000 0.275 174 P C -2.478 174.899 177.300 0.129 0.000 1.276 174 P CA -0.828 62.251 63.100 -0.035 0.000 0.782 174 P CB 0.053 31.492 31.700 -0.435 0.000 0.851 175 P HA -0.048 nan 4.420 nan 0.000 0.268 175 P C -0.274 177.191 177.300 0.275 0.000 1.208 175 P CA 0.130 63.354 63.100 0.207 0.000 0.777 175 P CB 0.852 32.653 31.700 0.169 0.000 0.875 176 D N 2.086 122.580 120.400 0.156 0.000 2.383 176 D HA 0.020 4.661 4.640 0.000 0.000 0.252 176 D C 0.623 176.966 176.300 0.072 0.000 1.166 176 D CA -0.188 53.888 54.000 0.125 0.000 0.879 176 D CB 0.612 41.446 40.800 0.057 0.000 1.164 176 D HN 0.287 nan 8.370 nan 0.000 0.462 177 L N 3.361 124.614 121.223 0.050 0.000 2.645 177 L HA 0.002 4.342 4.340 0.000 0.000 0.234 177 L C 2.068 178.861 176.870 -0.129 0.000 1.165 177 L CA -0.247 54.562 54.840 -0.050 0.000 0.944 177 L CB -0.130 41.879 42.059 -0.083 0.000 1.149 177 L HN 0.304 nan 8.230 nan 0.000 0.446 178 S N 0.387 116.013 115.700 -0.124 0.000 2.402 178 S HA 0.010 4.480 4.470 0.000 0.000 0.229 178 S C 1.439 175.925 174.600 -0.189 0.000 1.021 178 S CA 1.019 59.107 58.200 -0.187 0.000 0.974 178 S CB 0.069 63.180 63.200 -0.148 0.000 0.800 178 S HN 0.425 nan 8.310 nan 0.000 0.484 179 L N 0.098 121.242 121.223 -0.131 0.000 3.267 179 L HA 0.385 4.725 4.340 0.000 0.000 0.289 179 L C 1.089 177.903 176.870 -0.092 0.000 1.260 179 L CA -0.064 54.703 54.840 -0.121 0.000 1.034 179 L CB 0.253 42.252 42.059 -0.101 0.000 1.413 179 L HN 0.122 nan 8.230 nan 0.000 0.594 180 I N 0.138 120.659 120.570 -0.082 0.000 2.208 180 I HA -0.226 3.944 4.170 0.000 0.000 0.245 180 I C 2.199 178.296 176.117 -0.034 0.000 1.097 180 I CA 1.698 62.973 61.300 -0.041 0.000 1.363 180 I CB 0.093 38.078 38.000 -0.026 0.000 1.051 180 I HN 0.046 nan 8.210 nan 0.000 0.413 181 V N 0.398 120.275 119.914 -0.061 0.000 2.490 181 V HA -0.282 3.838 4.120 0.000 0.000 0.250 181 V C 2.366 178.420 176.094 -0.066 0.000 1.061 181 V CA 1.861 64.128 62.300 -0.055 0.000 1.064 181 V CB -0.844 30.921 31.823 -0.097 0.000 0.670 181 V HN 0.400 nan 8.190 nan 0.000 0.461 182 K N -0.165 120.184 120.400 -0.085 0.000 2.361 182 K HA 0.221 4.541 4.320 0.000 0.000 0.196 182 K C 1.720 178.251 176.600 -0.115 0.000 1.039 182 K CA 0.776 57.006 56.287 -0.095 0.000 1.001 182 K CB 0.090 32.534 32.500 -0.093 0.000 0.795 182 K HN 0.435 nan 8.250 nan 0.000 0.495 183 A N 1.473 124.232 122.820 -0.102 0.000 2.337 183 A HA 0.100 4.420 4.320 0.000 0.000 0.227 183 A C 0.079 177.573 177.584 -0.150 0.000 1.259 183 A CA 0.042 52.012 52.037 -0.112 0.000 0.870 183 A CB 0.139 19.098 19.000 -0.069 0.000 0.927 183 A HN -0.018 nan 8.150 nan 0.000 0.497 184 R N -0.496 119.897 120.500 -0.178 0.000 2.651 184 R HA 0.304 4.644 4.340 0.000 0.000 0.278 184 R C -1.615 174.536 176.300 -0.247 0.000 1.010 184 R CA -0.621 55.330 56.100 -0.249 0.000 0.896 184 R CB 0.597 30.754 30.300 -0.239 0.000 1.211 184 R HN 0.470 nan 8.270 nan 0.000 0.456 185 H N -0.160 118.788 119.070 -0.204 0.000 2.819 185 H HA 0.327 4.883 4.556 0.000 0.000 0.303 185 H C 1.300 176.565 175.328 -0.105 0.000 1.058 185 H CA 1.851 57.824 56.048 -0.125 0.000 1.471 185 H CB 0.853 30.549 29.762 -0.110 0.000 1.480 185 H HN 0.947 nan 8.280 nan 0.000 0.517 186 G N 1.854 110.718 108.800 0.107 0.000 2.541 186 G HA2 -0.148 3.813 3.960 0.000 0.000 0.201 186 G HA3 -0.148 3.813 3.960 0.000 0.000 0.201 186 G C 0.957 175.931 174.900 0.124 0.000 1.026 186 G CA 0.045 45.226 45.100 0.134 0.000 0.687 186 G HN 1.256 nan 8.290 nan 0.000 0.492 187 G N -0.251 108.603 108.800 0.090 0.000 2.622 187 G HA2 -0.353 3.607 3.960 0.000 0.000 0.307 187 G HA3 -0.353 3.607 3.960 0.000 0.000 0.307 187 G C 1.555 176.477 174.900 0.037 0.000 1.226 187 G CA 2.090 47.210 45.100 0.034 0.000 0.997 187 G HN 1.493 nan 8.290 nan 0.000 0.551 188 C N 0.296 119.508 119.300 -0.148 0.000 2.398 188 C HA -0.045 4.416 4.460 0.000 0.000 0.276 188 C C 2.611 177.637 174.990 0.060 0.000 1.222 188 C CA 1.804 60.595 59.018 -0.379 0.000 1.746 188 C CB -1.434 25.524 27.740 -1.303 0.000 2.039 188 C HN 0.674 nan 8.230 nan 0.000 0.470 189 D N -1.024 119.509 120.400 0.222 0.000 2.123 189 D HA -0.154 4.486 4.640 0.000 0.000 0.196 189 D C 1.695 178.211 176.300 0.359 0.000 0.992 189 D CA 1.536 55.820 54.000 0.473 0.000 0.833 189 D CB -0.478 40.530 40.800 0.348 0.000 0.954 189 D HN 0.722 nan 8.370 nan 0.000 0.455 190 Y N 1.362 121.747 120.300 0.141 0.000 2.184 190 Y HA -0.135 4.415 4.550 0.000 0.000 0.290 190 Y C 2.175 178.128 175.900 0.088 0.000 1.129 190 Y CA 1.024 59.179 58.100 0.092 0.000 1.144 190 Y CB -0.177 38.328 38.460 0.075 0.000 0.995 190 Y HN -0.182 nan 8.280 nan 0.000 0.513 191 I N 0.234 120.865 120.570 0.103 0.000 2.118 191 I HA -0.333 3.837 4.170 0.000 0.000 0.241 191 I C 2.434 178.523 176.117 -0.046 0.000 1.070 191 I CA 1.833 63.127 61.300 -0.010 0.000 1.327 191 I CB -1.810 36.245 38.000 0.092 0.000 1.034 191 I HN 0.359 nan 8.210 nan 0.000 0.405 192 F N 1.948 121.899 119.950 0.002 0.000 2.069 192 F HA -0.241 4.286 4.527 0.000 0.000 0.298 192 F C 2.775 178.481 175.800 -0.157 0.000 1.113 192 F CA 2.097 60.109 58.000 0.020 0.000 1.214 192 F CB -0.272 38.871 39.000 0.238 0.000 0.978 192 F HN -0.044 nan 8.300 nan 0.000 0.474 193 S N 0.827 116.481 115.700 -0.077 0.000 2.368 193 S HA -0.206 4.264 4.470 0.000 0.000 0.225 193 S C 1.878 176.022 174.600 -0.760 0.000 1.030 193 S CA 1.416 59.308 58.200 -0.513 0.000 0.999 193 S CB -0.725 62.055 63.200 -0.700 0.000 0.844 193 S HN 0.453 nan 8.310 nan 0.000 0.459 194 L N 1.705 122.547 121.223 -0.635 0.000 2.046 194 L HA -0.032 4.309 4.340 0.000 0.000 0.208 194 L C 1.992 178.647 176.870 -0.358 0.000 1.077 194 L CA 1.534 56.070 54.840 -0.507 0.000 0.747 194 L CB -0.448 41.248 42.059 -0.605 0.000 0.896 194 L HN 0.274 nan 8.230 nan 0.000 0.432 195 L N -0.964 120.081 121.223 -0.297 0.000 1.994 195 L HA -0.220 4.120 4.340 0.000 0.000 0.208 195 L C 2.551 179.326 176.870 -0.159 0.000 1.071 195 L CA 2.067 56.807 54.840 -0.166 0.000 0.745 195 L CB -1.223 40.709 42.059 -0.212 0.000 0.892 195 L HN 0.510 nan 8.230 nan 0.000 0.431 196 T N -3.574 110.748 114.554 -0.387 0.000 2.896 196 T HA -0.028 4.322 4.350 0.000 0.000 0.263 196 T C 1.628 176.271 174.700 -0.094 0.000 1.050 196 T CA 0.696 62.615 62.100 -0.302 0.000 1.140 196 T CB -0.714 67.831 68.868 -0.538 0.000 0.877 196 T HN 0.346 nan 8.240 nan 0.000 0.457 197 G N 0.319 109.057 108.800 -0.103 0.000 3.318 197 G HA2 0.161 4.121 3.960 0.000 0.000 0.230 197 G HA3 0.161 4.121 3.960 0.000 0.000 0.230 197 G C -0.525 174.440 174.900 0.108 0.000 1.317 197 G CA -0.558 44.621 45.100 0.131 0.000 1.197 197 G HN 0.576 nan 8.290 nan 0.000 0.514 198 Y N 1.145 121.485 120.300 0.066 0.000 2.613 198 Y HA 0.257 4.807 4.550 0.000 0.000 0.354 198 Y C -1.676 174.290 175.900 0.111 0.000 1.063 198 Y CA -1.972 56.175 58.100 0.077 0.000 1.384 198 Y CB 0.775 39.245 38.460 0.017 0.000 1.199 198 Y HN 0.097 nan 8.280 nan 0.000 0.517 199 P HA 0.033 nan 4.420 nan 0.000 0.271 199 P C 0.088 177.511 177.300 0.205 0.000 1.216 199 P CA -0.042 63.187 63.100 0.214 0.000 0.776 199 P CB 0.926 32.751 31.700 0.208 0.000 0.881 200 D N 0.725 121.215 120.400 0.149 0.000 2.311 200 D HA -0.099 4.541 4.640 0.000 0.000 0.212 200 D C 0.088 176.448 176.300 0.100 0.000 0.972 200 D CA 1.453 55.526 54.000 0.122 0.000 0.887 200 D CB 0.212 41.066 40.800 0.090 0.000 0.915 200 D HN 0.478 nan 8.370 nan 0.000 0.497 201 E N -0.687 119.565 120.200 0.087 0.000 2.335 201 E HA 0.214 4.564 4.350 0.000 0.000 0.280 201 E C -2.461 174.129 176.600 -0.016 0.000 0.918 201 E CA -1.716 54.711 56.400 0.044 0.000 0.765 201 E CB 2.342 32.053 29.700 0.018 0.000 1.218 201 E HN -0.085 nan 8.360 nan 0.000 0.425 202 P HA 0.089 nan 4.420 nan 0.000 0.267 202 P C -2.417 174.690 177.300 -0.322 0.000 1.200 202 P CA -0.886 62.003 63.100 -0.351 0.000 0.772 202 P CB -0.244 31.309 31.700 -0.244 0.000 0.855 203 P HA 0.052 nan 4.420 nan 0.000 0.271 203 P C -0.303 176.898 177.300 -0.166 0.000 1.233 203 P CA -0.172 62.781 63.100 -0.245 0.000 0.789 203 P CB 0.280 31.836 31.700 -0.240 0.000 0.951 204 A N 0.711 123.474 122.820 -0.096 0.000 2.546 204 A HA 0.398 4.718 4.320 0.000 0.000 0.243 204 A C 1.486 179.035 177.584 -0.058 0.000 1.063 204 A CA 0.796 52.795 52.037 -0.063 0.000 0.757 204 A CB -1.422 17.555 19.000 -0.039 0.000 0.991 204 A HN 0.924 nan 8.150 nan 0.000 0.503 205 G N 1.007 109.779 108.800 -0.045 0.000 2.241 205 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 205 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 205 G C 0.280 175.162 174.900 -0.031 0.000 0.998 205 G CA 0.106 45.187 45.100 -0.031 0.000 0.621 205 G HN 1.469 nan 8.290 nan 0.000 0.519 206 V N 2.299 122.177 119.914 -0.060 0.000 2.370 206 V HA 0.588 4.708 4.120 0.000 0.000 0.257 206 V C 0.953 177.036 176.094 -0.019 0.000 1.064 206 V CA 0.191 62.462 62.300 -0.049 0.000 0.975 206 V CB 0.696 32.428 31.823 -0.151 0.000 1.067 206 V HN 1.038 nan 8.190 nan 0.000 0.485 207 A N 6.656 129.484 122.820 0.013 0.000 2.320 207 A HA 0.684 5.004 4.320 0.000 0.000 0.287 207 A C -0.689 176.925 177.584 0.050 0.000 1.181 207 A CA -0.334 51.717 52.037 0.023 0.000 0.831 207 A CB 0.373 19.386 19.000 0.022 0.000 1.102 207 A HN 0.644 nan 8.150 nan 0.000 0.513 208 L N 4.167 125.424 121.223 0.056 0.000 2.317 208 L HA 0.556 4.896 4.340 0.000 0.000 0.281 208 L C -2.075 174.833 176.870 0.064 0.000 1.024 208 L CA -1.653 53.236 54.840 0.082 0.000 0.810 208 L CB 1.219 43.340 42.059 0.104 0.000 1.240 208 L HN 0.488 nan 8.230 nan 0.000 0.427 209 P HA 0.221 nan 4.420 nan 0.000 0.268 209 P C -2.516 174.811 177.300 0.046 0.000 1.205 209 P CA -0.876 62.254 63.100 0.051 0.000 0.771 209 P CB -0.122 31.611 31.700 0.055 0.000 0.858 210 P HA 0.073 nan 4.420 nan 0.000 0.262 210 P C 0.968 178.284 177.300 0.027 0.000 1.182 210 P CA 1.205 64.322 63.100 0.029 0.000 0.761 210 P CB 0.184 31.897 31.700 0.021 0.000 0.795 211 G N 1.501 110.317 108.800 0.027 0.000 2.176 211 G HA2 -0.218 3.742 3.960 0.000 0.000 0.253 211 G HA3 -0.218 3.742 3.960 0.000 0.000 0.253 211 G C 0.421 175.338 174.900 0.028 0.000 0.979 211 G CA 0.049 45.162 45.100 0.022 0.000 0.641 211 G HN 0.582 nan 8.290 nan 0.000 0.530 212 S N 0.258 115.985 115.700 0.044 0.000 2.690 212 S HA 0.725 5.195 4.470 0.000 0.000 0.291 212 S C -0.027 174.623 174.600 0.084 0.000 1.138 212 S CA -0.708 57.526 58.200 0.058 0.000 1.013 212 S CB 1.268 64.510 63.200 0.070 0.000 1.053 212 S HN 0.440 nan 8.310 nan 0.000 0.539 213 N N 0.238 119.002 118.700 0.106 0.000 2.229 213 N HA 0.267 5.007 4.740 0.000 0.000 0.298 213 N C -1.786 173.852 175.510 0.213 0.000 1.114 213 N CA -0.446 52.705 53.050 0.169 0.000 0.776 213 N CB 2.086 40.681 38.487 0.179 0.000 1.501 213 N HN 0.590 nan 8.380 nan 0.000 0.474 214 Y N 1.685 122.073 120.300 0.145 0.000 2.308 214 Y HA 0.309 4.859 4.550 0.000 0.000 0.329 214 Y C -0.435 175.524 175.900 0.100 0.000 1.111 214 Y CA -0.029 58.140 58.100 0.115 0.000 1.179 214 Y CB 0.734 39.246 38.460 0.086 0.000 1.201 214 Y HN 0.473 nan 8.280 nan 0.000 0.483 215 N N 7.808 126.089 118.700 -0.699 0.000 2.616 215 N HA 0.175 4.915 4.740 0.000 0.000 0.281 215 N C -2.518 172.598 175.510 -0.657 0.000 1.145 215 N CA -1.656 51.056 53.050 -0.564 0.000 0.919 215 N CB 2.188 40.291 38.487 -0.638 0.000 1.509 215 N HN 0.368 nan 8.380 nan 0.000 0.537 216 P HA -0.155 nan 4.420 nan 0.000 0.217 216 P C 0.874 177.963 177.300 -0.351 0.000 1.148 216 P CA 1.315 64.166 63.100 -0.414 0.000 0.828 216 P CB 0.200 31.721 31.700 -0.300 0.000 0.783 217 Y N -1.430 118.830 120.300 -0.067 0.000 2.314 217 Y HA 0.018 4.568 4.550 0.000 0.000 0.293 217 Y C 1.656 177.665 175.900 0.181 0.000 1.129 217 Y CA 0.100 58.222 58.100 0.037 0.000 1.201 217 Y CB -0.860 37.565 38.460 -0.058 0.000 0.999 217 Y HN -0.133 nan 8.280 nan 0.000 0.541 218 F N 2.683 122.678 119.950 0.075 0.000 2.443 218 F HA 0.312 4.839 4.527 0.000 0.000 0.353 218 F C -2.392 173.439 175.800 0.050 0.000 1.101 218 F CA -3.795 54.279 58.000 0.122 0.000 1.226 218 F CB 0.552 39.565 39.000 0.021 0.000 1.140 218 F HN -0.249 nan 8.300 nan 0.000 0.557 219 P HA 0.195 nan 4.420 nan 0.000 0.262 219 P C 0.289 177.432 177.300 -0.263 0.000 1.199 219 P CA 1.372 64.260 63.100 -0.354 0.000 0.763 219 P CB 0.499 31.941 31.700 -0.431 0.000 0.790 220 G N 3.249 112.000 108.800 -0.082 0.000 2.195 220 G HA2 -0.185 3.776 3.960 0.000 0.000 0.246 220 G HA3 -0.185 3.776 3.960 0.000 0.000 0.246 220 G C 1.056 175.996 174.900 0.067 0.000 0.984 220 G CA 0.285 45.387 45.100 0.004 0.000 0.633 220 G HN 0.931 nan 8.290 nan 0.000 0.525 221 G N -0.831 107.983 108.800 0.024 0.000 2.412 221 G HA2 -0.133 3.827 3.960 0.000 0.000 0.252 221 G HA3 -0.133 3.827 3.960 0.000 0.000 0.252 221 G C 0.796 175.628 174.900 -0.113 0.000 1.038 221 G CA 1.719 46.717 45.100 -0.170 0.000 0.628 221 G HN 2.248 nan 8.290 nan 0.000 0.531 222 S N 0.387 116.173 115.700 0.144 0.000 2.452 222 S HA 0.693 5.163 4.470 0.000 0.000 0.284 222 S C -0.192 174.510 174.600 0.169 0.000 1.171 222 S CA -0.380 57.915 58.200 0.159 0.000 1.064 222 S CB 0.541 63.842 63.200 0.168 0.000 0.967 222 S HN 0.802 nan 8.310 nan 0.000 0.484 223 I N 4.504 125.060 120.570 -0.023 0.000 2.582 223 I HA 0.534 4.705 4.170 0.000 0.000 0.292 223 I C 0.756 176.798 176.117 -0.125 0.000 1.066 223 I CA -0.686 60.427 61.300 -0.312 0.000 1.053 223 I CB 1.800 39.433 38.000 -0.612 0.000 1.241 223 I HN 0.743 nan 8.210 nan 0.000 0.421 224 A N 7.307 130.051 122.820 -0.128 0.000 2.119 224 A HA 0.007 4.327 4.320 0.000 0.000 0.217 224 A C 1.077 178.641 177.584 -0.033 0.000 1.153 224 A CA 0.684 52.693 52.037 -0.046 0.000 0.692 224 A CB -0.154 18.827 19.000 -0.031 0.000 0.799 224 A HN 0.726 nan 8.150 nan 0.000 0.458 225 M N 0.690 120.264 119.600 -0.044 0.000 2.146 225 M HA 0.532 5.012 4.480 0.000 0.000 0.357 225 M C 0.315 176.616 176.300 0.002 0.000 1.261 225 M CA -0.379 54.919 55.300 -0.002 0.000 1.106 225 M CB 0.980 33.604 32.600 0.040 0.000 1.612 225 M HN 0.309 nan 8.290 nan 0.000 0.470 226 A N 5.473 128.242 122.820 -0.086 0.000 2.372 226 A HA 0.413 4.733 4.320 0.000 0.000 0.271 226 A C -0.093 177.125 177.584 -0.609 0.000 1.470 226 A CA -0.400 51.504 52.037 -0.223 0.000 0.827 226 A CB 0.283 19.202 19.000 -0.134 0.000 1.405 226 A HN 0.909 nan 8.150 nan 0.000 0.536 227 R N -1.122 118.921 120.500 -0.762 0.000 2.349 227 R HA 0.419 4.759 4.340 0.000 0.000 0.299 227 R C 0.307 176.240 176.300 -0.612 0.000 1.027 227 R CA 0.321 55.826 56.100 -0.990 0.000 0.958 227 R CB 1.033 30.826 30.300 -0.846 0.000 1.047 227 R HN 0.693 nan 8.270 nan 0.000 0.468 228 V N 2.352 121.912 119.914 -0.590 0.000 3.539 228 V HA 0.296 4.416 4.120 0.000 0.000 0.262 228 V C 0.360 176.089 176.094 -0.610 0.000 1.381 228 V CA -0.089 61.938 62.300 -0.455 0.000 1.060 228 V CB 0.171 31.871 31.823 -0.205 0.000 0.842 228 V HN 0.503 nan 8.190 nan 0.000 0.445 229 L N 2.138 122.970 121.223 -0.650 0.000 2.278 229 L HA 0.549 4.889 4.340 0.000 0.000 0.287 229 L C -0.994 175.479 176.870 -0.662 0.000 1.072 229 L CA 0.135 54.682 54.840 -0.488 0.000 0.819 229 L CB 0.641 42.537 42.059 -0.272 0.000 1.176 229 L HN 0.231 nan 8.230 nan 0.000 0.435 230 F N 0.857 120.766 119.950 -0.067 0.000 2.565 230 F HA 0.278 4.805 4.527 0.000 0.000 0.313 230 F C 0.401 176.162 175.800 -0.066 0.000 1.091 230 F CA -1.292 56.672 58.000 -0.061 0.000 0.915 230 F CB 1.734 40.698 39.000 -0.060 0.000 1.208 230 F HN 0.405 nan 8.300 nan 0.000 0.453 231 D N 2.426 122.917 120.400 0.151 0.000 2.601 231 D HA -0.111 4.530 4.640 0.000 0.000 0.229 231 D C 0.362 176.669 176.300 0.012 0.000 1.140 231 D CA 1.398 55.426 54.000 0.046 0.000 0.862 231 D CB 0.393 41.215 40.800 0.036 0.000 1.192 231 D HN 0.611 nan 8.370 nan 0.000 0.480 232 D N 0.511 120.885 120.400 -0.043 0.000 2.955 232 D HA -0.248 4.392 4.640 0.000 0.000 0.226 232 D C 1.563 177.825 176.300 -0.064 0.000 1.178 232 D CA 0.810 54.768 54.000 -0.070 0.000 0.808 232 D CB -0.792 39.981 40.800 -0.045 0.000 1.099 232 D HN 0.638 nan 8.370 nan 0.000 0.421 233 M N -2.470 117.102 119.600 -0.048 0.000 2.476 233 M HA 0.039 4.519 4.480 0.000 0.000 0.262 233 M C 0.340 176.600 176.300 -0.066 0.000 1.079 233 M CA 0.834 56.118 55.300 -0.026 0.000 1.104 233 M CB 0.490 33.108 32.600 0.030 0.000 1.409 233 M HN -0.160 nan 8.290 nan 0.000 0.467 234 V N 1.116 120.950 119.914 -0.134 0.000 2.769 234 V HA 0.328 4.448 4.120 0.000 0.000 0.312 234 V C -0.847 175.137 176.094 -0.183 0.000 1.061 234 V CA -0.736 61.474 62.300 -0.150 0.000 0.931 234 V CB 1.978 33.680 31.823 -0.201 0.000 1.010 234 V HN 0.279 nan 8.190 nan 0.000 0.433 235 E N 2.675 122.829 120.200 -0.078 0.000 2.103 235 E HA 0.312 4.662 4.350 0.000 0.000 0.254 235 E C -0.996 175.649 176.600 0.076 0.000 0.940 235 E CA -0.426 55.954 56.400 -0.033 0.000 0.771 235 E CB 0.379 30.077 29.700 -0.003 0.000 1.153 235 E HN 0.654 nan 8.360 nan 0.000 0.428 236 Y N 2.433 122.735 120.300 0.004 0.000 2.721 236 Y HA -0.138 4.412 4.550 0.000 0.000 0.329 236 Y C 1.654 177.556 175.900 0.005 0.000 1.211 236 Y CA -0.090 58.012 58.100 0.004 0.000 1.512 236 Y CB 0.695 39.157 38.460 0.004 0.000 1.249 236 Y HN 0.679 nan 8.280 nan 0.000 0.549 237 E N 1.956 122.258 120.200 0.170 0.000 2.118 237 E HA -0.264 4.086 4.350 0.000 0.000 0.195 237 E C 1.307 177.937 176.600 0.051 0.000 0.992 237 E CA 1.559 58.007 56.400 0.079 0.000 0.804 237 E CB 0.054 29.782 29.700 0.045 0.000 0.741 237 E HN 0.789 nan 8.360 nan 0.000 0.458 238 D N -1.401 119.018 120.400 0.033 0.000 2.328 238 D HA 0.012 4.652 4.640 0.000 0.000 0.226 238 D C 1.036 177.362 176.300 0.044 0.000 1.066 238 D CA 0.776 54.784 54.000 0.013 0.000 0.861 238 D CB 0.231 41.010 40.800 -0.035 0.000 0.912 238 D HN 0.288 nan 8.370 nan 0.000 0.521 239 G N 0.099 108.950 108.800 0.085 0.000 2.147 239 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 239 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 239 G C 0.219 175.183 174.900 0.108 0.000 1.005 239 G CA 0.379 45.529 45.100 0.084 0.000 0.713 239 G HN 0.437 nan 8.290 nan 0.000 0.515 240 T N 2.026 116.690 114.554 0.184 0.000 2.832 240 T HA 0.471 4.821 4.350 0.000 0.000 0.296 240 T C -2.074 172.769 174.700 0.239 0.000 0.968 240 T CA -0.678 61.555 62.100 0.222 0.000 1.107 240 T CB 1.530 70.544 68.868 0.243 0.000 0.916 240 T HN 0.046 nan 8.240 nan 0.000 0.517 241 P HA 0.162 nan 4.420 nan 0.000 0.259 241 P C -0.437 176.861 177.300 -0.003 0.000 1.211 241 P CA -0.129 62.997 63.100 0.044 0.000 0.810 241 P CB 0.090 31.814 31.700 0.039 0.000 0.815 242 A N 3.427 126.141 122.820 -0.176 0.000 3.029 242 A HA 0.179 4.499 4.320 0.000 0.000 0.251 242 A C 0.901 178.382 177.584 -0.171 0.000 1.749 242 A CA -0.155 51.654 52.037 -0.381 0.000 1.386 242 A CB -1.265 17.338 19.000 -0.661 0.000 1.043 242 A HN 0.512 nan 8.150 nan 0.000 0.638 243 T N -2.578 111.940 114.554 -0.061 0.000 2.926 243 T HA 0.173 4.523 4.350 0.000 0.000 0.307 243 T C 1.438 176.125 174.700 -0.022 0.000 1.059 243 T CA 0.415 62.502 62.100 -0.022 0.000 1.122 243 T CB 0.976 69.849 68.868 0.008 0.000 0.972 243 T HN 0.665 nan 8.240 nan 0.000 0.545 244 T N 0.538 115.083 114.554 -0.016 0.000 2.760 244 T HA -0.231 4.119 4.350 0.000 0.000 0.269 244 T C 2.013 176.680 174.700 -0.056 0.000 1.047 244 T CA 2.291 64.366 62.100 -0.043 0.000 1.139 244 T CB -0.931 67.910 68.868 -0.044 0.000 0.855 244 T HN 0.874 nan 8.240 nan 0.000 0.471 245 S N -0.087 115.599 115.700 -0.024 0.000 2.406 245 S HA -0.028 4.442 4.470 0.000 0.000 0.224 245 S C 2.208 176.865 174.600 0.095 0.000 1.030 245 S CA 0.984 59.181 58.200 -0.006 0.000 0.958 245 S CB -0.595 62.626 63.200 0.034 0.000 0.811 245 S HN 0.550 nan 8.310 nan 0.000 0.489 246 Q N 1.396 121.247 119.800 0.084 0.000 2.135 246 Q HA 0.008 4.348 4.340 0.000 0.000 0.204 246 Q C 1.998 178.116 176.000 0.195 0.000 0.981 246 Q CA 1.944 57.826 55.803 0.131 0.000 0.856 246 Q CB -0.651 28.167 28.738 0.134 0.000 0.902 246 Q HN 0.707 nan 8.270 nan 0.000 0.425 247 M N -0.886 118.802 119.600 0.148 0.000 2.098 247 M HA -0.055 4.425 4.480 0.000 0.000 0.262 247 M C 2.214 178.613 176.300 0.165 0.000 1.072 247 M CA 1.355 56.764 55.300 0.181 0.000 1.133 247 M CB -0.531 32.102 32.600 0.055 0.000 1.344 247 M HN 0.321 nan 8.290 nan 0.000 0.414 248 A N 0.728 123.602 122.820 0.090 0.000 1.903 248 A HA -0.254 4.066 4.320 0.000 0.000 0.219 248 A C 2.231 180.032 177.584 0.362 0.000 1.191 248 A CA 2.131 54.225 52.037 0.095 0.000 0.638 248 A CB -0.876 17.982 19.000 -0.236 0.000 0.823 248 A HN 0.406 nan 8.150 nan 0.000 0.451 249 K N -0.497 120.151 120.400 0.414 0.000 2.063 249 K HA -0.229 4.092 4.320 0.000 0.000 0.208 249 K C 1.401 178.209 176.600 0.348 0.000 1.048 249 K CA 2.060 58.554 56.287 0.345 0.000 0.928 249 K CB -0.405 32.138 32.500 0.072 0.000 0.713 249 K HN 0.474 nan 8.250 nan 0.000 0.442 250 D N 0.429 120.982 120.400 0.255 0.000 2.075 250 D HA -0.148 4.492 4.640 0.000 0.000 0.196 250 D C 2.058 178.501 176.300 0.239 0.000 0.985 250 D CA 1.917 56.040 54.000 0.205 0.000 0.834 250 D CB -0.641 40.244 40.800 0.142 0.000 0.987 250 D HN 0.157 nan 8.370 nan 0.000 0.452 251 V N 0.169 120.225 119.914 0.237 0.000 2.317 251 V HA -0.287 3.833 4.120 0.000 0.000 0.251 251 V C 2.336 178.603 176.094 0.288 0.000 1.065 251 V CA 2.249 64.717 62.300 0.280 0.000 1.049 251 V CB -1.615 30.343 31.823 0.226 0.000 0.651 251 V HN 0.092 nan 8.190 nan 0.000 0.450 252 T N 0.497 115.211 114.554 0.267 0.000 2.684 252 T HA -0.195 4.155 4.350 0.000 0.000 0.267 252 T C 1.990 176.749 174.700 0.099 0.000 1.036 252 T CA 2.448 64.666 62.100 0.196 0.000 1.148 252 T CB -0.631 68.439 68.868 0.336 0.000 0.863 252 T HN 0.703 nan 8.240 nan 0.000 0.436 253 T N 2.052 116.732 114.554 0.211 0.000 2.720 253 T HA -0.102 4.248 4.350 0.000 0.000 0.268 253 T C 1.561 176.209 174.700 -0.086 0.000 1.037 253 T CA 1.296 63.451 62.100 0.091 0.000 1.144 253 T CB -0.570 68.434 68.868 0.227 0.000 0.864 253 T HN 0.389 nan 8.240 nan 0.000 0.444 254 F N 2.142 122.045 119.950 -0.078 0.000 2.069 254 F HA -0.041 4.486 4.527 0.000 0.000 0.298 254 F C 1.924 177.713 175.800 -0.018 0.000 1.113 254 F CA 1.117 59.087 58.000 -0.050 0.000 1.214 254 F CB -0.733 38.287 39.000 0.034 0.000 0.978 254 F HN 0.038 nan 8.300 nan 0.000 0.474 255 L N 0.226 121.329 121.223 -0.201 0.000 2.187 255 L HA -0.253 4.087 4.340 0.000 0.000 0.213 255 L C 2.303 178.982 176.870 -0.317 0.000 1.100 255 L CA 1.703 56.327 54.840 -0.359 0.000 0.765 255 L CB -1.025 40.949 42.059 -0.143 0.000 0.904 255 L HN 0.413 nan 8.230 nan 0.000 0.437 256 N N -0.368 118.162 118.700 -0.283 0.000 2.109 256 N HA -0.241 4.499 4.740 0.000 0.000 0.188 256 N C 1.935 177.266 175.510 -0.299 0.000 1.034 256 N CA 1.096 53.981 53.050 -0.276 0.000 0.846 256 N CB -0.176 38.125 38.487 -0.311 0.000 1.010 256 N HN 0.339 nan 8.380 nan 0.000 0.425 257 W N 1.753 122.599 121.300 -0.757 0.000 2.338 257 W HA -0.207 4.453 4.660 0.000 0.000 0.304 257 W C 2.201 178.523 176.519 -0.329 0.000 1.212 257 W CA 0.919 57.938 57.345 -0.545 0.000 1.264 257 W CB -0.672 28.399 29.460 -0.648 0.000 1.142 257 W HN 0.113 nan 8.180 nan 0.000 0.512 258 C N 0.716 119.686 119.300 -0.551 0.000 2.413 258 C HA -0.159 4.301 4.460 0.000 0.000 0.276 258 C C 3.049 177.665 174.990 -0.622 0.000 1.248 258 C CA 1.928 60.469 59.018 -0.795 0.000 1.742 258 C CB -1.736 25.590 27.740 -0.689 0.000 2.017 258 C HN 0.536 nan 8.230 nan 0.000 0.481 259 A N -0.551 122.015 122.820 -0.423 0.000 1.975 259 A HA 0.021 4.341 4.320 0.000 0.000 0.215 259 A C 1.172 178.609 177.584 -0.245 0.000 1.170 259 A CA 0.796 52.659 52.037 -0.290 0.000 0.656 259 A CB -0.146 18.732 19.000 -0.205 0.000 0.821 259 A HN 0.712 nan 8.150 nan 0.000 0.449 260 E N -0.032 120.039 120.200 -0.216 0.000 3.786 260 E HA 0.121 4.471 4.350 0.000 0.000 0.215 260 E C -2.103 174.449 176.600 -0.080 0.000 1.188 260 E CA -1.621 54.724 56.400 -0.092 0.000 1.248 260 E CB 0.921 30.655 29.700 0.056 0.000 1.260 260 E HN 0.404 nan 8.360 nan 0.000 0.426 261 P HA -0.226 nan 4.420 nan 0.000 0.220 261 P C 1.242 178.547 177.300 0.009 0.000 1.148 261 P CA 1.199 64.075 63.100 -0.374 0.000 0.803 261 P CB 0.340 31.688 31.700 -0.588 0.000 0.782 262 E N -0.050 120.144 120.200 -0.010 0.000 2.338 262 E HA -0.228 4.122 4.350 0.000 0.000 0.197 262 E C 1.800 178.430 176.600 0.050 0.000 1.007 262 E CA 0.535 56.948 56.400 0.022 0.000 0.849 262 E CB -1.486 28.199 29.700 -0.024 0.000 0.774 262 E HN 0.371 nan 8.360 nan 0.000 0.506 263 H N 2.598 121.650 119.070 -0.030 0.000 2.357 263 H HA -0.246 4.310 4.556 0.000 0.000 0.228 263 H C 1.106 176.361 175.328 -0.121 0.000 1.075 263 H CA 2.957 58.916 56.048 -0.147 0.000 1.455 263 H CB -0.209 29.318 29.762 -0.392 0.000 1.835 263 H HN 0.209 nan 8.280 nan 0.000 0.851 264 D N 0.128 120.561 120.400 0.054 0.000 2.133 264 D HA -0.175 4.465 4.640 0.000 0.000 0.192 264 D C 2.232 178.524 176.300 -0.012 0.000 1.001 264 D CA 1.666 55.690 54.000 0.041 0.000 0.844 264 D CB -0.675 40.265 40.800 0.233 0.000 0.944 264 D HN 0.489 nan 8.370 nan 0.000 0.447 265 E N 1.009 121.230 120.200 0.035 0.000 2.085 265 E HA -0.207 4.143 4.350 0.000 0.000 0.194 265 E C 2.067 178.648 176.600 -0.030 0.000 0.994 265 E CA 1.321 57.733 56.400 0.019 0.000 0.801 265 E CB -0.121 29.605 29.700 0.043 0.000 0.743 265 E HN 0.242 nan 8.360 nan 0.000 0.453 266 R N 0.344 120.800 120.500 -0.073 0.000 2.073 266 R HA -0.100 4.240 4.340 0.000 0.000 0.234 266 R C 2.098 178.325 176.300 -0.122 0.000 1.134 266 R CA 1.776 57.816 56.100 -0.100 0.000 0.952 266 R CB -0.120 30.104 30.300 -0.127 0.000 0.850 266 R HN 0.042 nan 8.270 nan 0.000 0.433 267 K N 0.096 120.382 120.400 -0.190 0.000 2.209 267 K HA -0.168 4.153 4.320 0.000 0.000 0.204 267 K C 2.228 178.789 176.600 -0.065 0.000 1.048 267 K CA 1.124 57.310 56.287 -0.167 0.000 0.940 267 K CB -0.145 32.209 32.500 -0.244 0.000 0.729 267 K HN 0.254 nan 8.250 nan 0.000 0.451 268 R N 1.219 121.696 120.500 -0.039 0.000 2.062 268 R HA -0.010 4.330 4.340 0.000 0.000 0.229 268 R C 2.273 178.577 176.300 0.006 0.000 1.128 268 R CA 0.758 56.862 56.100 0.007 0.000 0.960 268 R CB -0.072 30.235 30.300 0.012 0.000 0.855 268 R HN 0.104 nan 8.270 nan 0.000 0.432 269 L N -0.360 120.856 121.223 -0.011 0.000 2.141 269 L HA -0.041 4.299 4.340 0.000 0.000 0.209 269 L C 2.519 179.382 176.870 -0.012 0.000 1.094 269 L CA 1.224 56.059 54.840 -0.009 0.000 0.763 269 L CB -0.773 41.276 42.059 -0.016 0.000 0.908 269 L HN 0.436 nan 8.230 nan 0.000 0.437 270 G N 0.588 109.371 108.800 -0.028 0.000 2.446 270 G HA2 -0.301 3.660 3.960 0.000 0.000 0.217 270 G HA3 -0.301 3.660 3.960 0.000 0.000 0.217 270 G C 1.580 176.477 174.900 -0.006 0.000 1.168 270 G CA 0.753 45.832 45.100 -0.034 0.000 0.771 270 G HN 0.218 nan 8.290 nan 0.000 0.551 271 L N 0.714 121.951 121.223 0.023 0.000 2.046 271 L HA 0.041 4.381 4.340 0.000 0.000 0.208 271 L C 2.740 179.643 176.870 0.055 0.000 1.077 271 L CA 1.947 56.834 54.840 0.077 0.000 0.747 271 L CB -0.503 41.645 42.059 0.148 0.000 0.896 271 L HN 0.177 nan 8.230 nan 0.000 0.432 272 K N -1.353 119.068 120.400 0.034 0.000 2.026 272 K HA -0.127 4.193 4.320 0.000 0.000 0.208 272 K C 1.891 178.503 176.600 0.020 0.000 1.048 272 K CA 1.894 58.196 56.287 0.025 0.000 0.929 272 K CB -0.549 31.960 32.500 0.016 0.000 0.713 272 K HN 0.376 nan 8.250 nan 0.000 0.439 273 T N 1.371 115.932 114.554 0.012 0.000 2.652 273 T HA -0.123 4.227 4.350 0.000 0.000 0.267 273 T C 2.111 176.819 174.700 0.013 0.000 1.039 273 T CA 1.444 63.548 62.100 0.007 0.000 1.153 273 T CB -0.311 68.554 68.868 -0.005 0.000 0.863 273 T HN -0.055 nan 8.240 nan 0.000 0.428 274 V N 1.269 121.191 119.914 0.014 0.000 2.407 274 V HA -0.142 3.978 4.120 0.000 0.000 0.248 274 V C 2.373 178.491 176.094 0.039 0.000 1.055 274 V CA 1.393 63.705 62.300 0.021 0.000 1.049 274 V CB -0.692 31.141 31.823 0.016 0.000 0.662 274 V HN 0.463 nan 8.190 nan 0.000 0.455 275 I N -0.398 120.198 120.570 0.044 0.000 2.113 275 I HA -0.244 3.927 4.170 0.000 0.000 0.238 275 I C 2.328 178.469 176.117 0.040 0.000 1.070 275 I CA 1.843 63.170 61.300 0.045 0.000 1.332 275 I CB -0.349 37.676 38.000 0.041 0.000 1.044 275 I HN 0.199 nan 8.210 nan 0.000 0.402 276 I N 0.597 121.186 120.570 0.031 0.000 2.127 276 I HA -0.335 3.835 4.170 0.000 0.000 0.241 276 I C 2.549 178.690 176.117 0.041 0.000 1.075 276 I CA 1.731 63.048 61.300 0.029 0.000 1.334 276 I CB -0.522 37.491 38.000 0.021 0.000 1.040 276 I HN 0.244 nan 8.210 nan 0.000 0.405 277 L N 0.094 121.341 121.223 0.040 0.000 2.083 277 L HA -0.200 4.140 4.340 0.000 0.000 0.209 277 L C 2.721 179.646 176.870 0.092 0.000 1.083 277 L CA 1.117 55.987 54.840 0.051 0.000 0.752 277 L CB -0.491 41.583 42.059 0.025 0.000 0.899 277 L HN 0.205 nan 8.230 nan 0.000 0.433 278 S N -0.682 115.072 115.700 0.091 0.000 2.368 278 S HA -0.169 4.301 4.470 0.000 0.000 0.225 278 S C 2.191 176.874 174.600 0.137 0.000 1.030 278 S CA 1.592 59.874 58.200 0.138 0.000 0.999 278 S CB -0.104 63.156 63.200 0.099 0.000 0.844 278 S HN 0.401 nan 8.310 nan 0.000 0.459 279 S N 1.618 117.367 115.700 0.082 0.000 2.355 279 S HA 0.007 4.477 4.470 0.000 0.000 0.222 279 S C 1.746 176.383 174.600 0.061 0.000 1.031 279 S CA 0.769 58.999 58.200 0.050 0.000 0.993 279 S CB -0.405 62.811 63.200 0.026 0.000 0.859 279 S HN 0.201 nan 8.310 nan 0.000 0.453 280 L N 0.714 121.986 121.223 0.081 0.000 2.079 280 L HA -0.077 4.263 4.340 0.000 0.000 0.210 280 L C 2.118 179.077 176.870 0.149 0.000 1.081 280 L CA 1.577 56.472 54.840 0.092 0.000 0.752 280 L CB -1.436 40.672 42.059 0.082 0.000 0.896 280 L HN 0.360 nan 8.230 nan 0.000 0.433 281 Y N -0.007 120.311 120.300 0.029 0.000 2.089 281 Y HA -0.222 4.328 4.550 0.000 0.000 0.282 281 Y C 2.394 178.323 175.900 0.049 0.000 1.139 281 Y CA 1.449 59.569 58.100 0.033 0.000 1.123 281 Y CB -0.631 37.844 38.460 0.024 0.000 0.980 281 Y HN 0.076 nan 8.280 nan 0.000 0.493 282 L N -0.831 120.296 121.223 -0.160 0.000 1.989 282 L HA -0.278 4.062 4.340 0.000 0.000 0.211 282 L C 2.515 179.344 176.870 -0.069 0.000 1.071 282 L CA 1.040 55.744 54.840 -0.226 0.000 0.749 282 L CB -0.970 41.031 42.059 -0.095 0.000 0.890 282 L HN 0.251 nan 8.230 nan 0.000 0.431 283 L N 0.235 121.458 121.223 -0.001 0.000 1.990 283 L HA -0.268 4.072 4.340 0.000 0.000 0.213 283 L C 3.013 179.952 176.870 0.116 0.000 1.072 283 L CA 2.466 57.334 54.840 0.047 0.000 0.755 283 L CB -1.423 40.650 42.059 0.023 0.000 0.889 283 L HN 0.509 nan 8.230 nan 0.000 0.432 284 S N -0.913 114.840 115.700 0.088 0.000 2.383 284 S HA -0.196 4.274 4.470 0.000 0.000 0.229 284 S C 2.072 176.731 174.600 0.098 0.000 1.030 284 S CA 1.466 59.733 58.200 0.112 0.000 1.002 284 S CB -0.725 62.554 63.200 0.131 0.000 0.829 284 S HN 0.458 nan 8.310 nan 0.000 0.467 285 I N -0.614 119.969 120.570 0.021 0.000 2.202 285 I HA -0.100 4.070 4.170 0.000 0.000 0.242 285 I C 2.467 178.618 176.117 0.057 0.000 1.091 285 I CA 1.621 62.910 61.300 -0.018 0.000 1.368 285 I CB -0.463 37.449 38.000 -0.147 0.000 1.058 285 I HN 0.407 nan 8.210 nan 0.000 0.410 286 W N 1.224 122.501 121.300 -0.039 0.000 2.363 286 W HA -0.176 4.484 4.660 0.000 0.000 0.296 286 W C 2.365 178.924 176.519 0.067 0.000 1.212 286 W CA 1.383 58.732 57.345 0.007 0.000 1.260 286 W CB -0.053 29.399 29.460 -0.014 0.000 1.131 286 W HN -0.175 nan 8.180 nan 0.000 0.530 287 V N 1.125 121.292 119.914 0.422 0.000 2.358 287 V HA -0.308 3.812 4.120 0.000 0.000 0.246 287 V C 2.594 178.828 176.094 0.233 0.000 1.047 287 V CA 2.150 64.661 62.300 0.352 0.000 1.035 287 V CB -1.030 30.949 31.823 0.260 0.000 0.658 287 V HN 0.111 nan 8.190 nan 0.000 0.452 288 K N 0.975 121.476 120.400 0.169 0.000 2.032 288 K HA -0.244 4.077 4.320 0.000 0.000 0.209 288 K C 2.176 178.880 176.600 0.172 0.000 1.048 288 K CA 1.876 58.270 56.287 0.179 0.000 0.927 288 K CB -0.248 32.290 32.500 0.064 0.000 0.712 288 K HN 0.433 nan 8.250 nan 0.000 0.441 289 K N -0.372 120.029 120.400 0.001 0.000 2.063 289 K HA -0.168 4.152 4.320 0.000 0.000 0.208 289 K C 2.145 178.708 176.600 -0.063 0.000 1.048 289 K CA 1.678 57.919 56.287 -0.077 0.000 0.928 289 K CB -0.344 32.005 32.500 -0.252 0.000 0.713 289 K HN 0.144 nan 8.250 nan 0.000 0.442 290 F N 2.578 122.369 119.950 -0.266 0.000 2.102 290 F HA -0.208 4.319 4.527 0.000 0.000 0.298 290 F C 1.848 177.622 175.800 -0.043 0.000 1.105 290 F CA 1.558 59.423 58.000 -0.224 0.000 1.239 290 F CB 0.075 38.943 39.000 -0.221 0.000 0.991 290 F HN -0.138 nan 8.300 nan 0.000 0.474 291 K N -0.984 119.532 120.400 0.193 0.000 2.097 291 K HA -0.205 4.116 4.320 0.000 0.000 0.205 291 K C 1.860 178.418 176.600 -0.070 0.000 1.050 291 K CA 1.680 58.017 56.287 0.084 0.000 0.938 291 K CB -0.840 31.775 32.500 0.192 0.000 0.718 291 K HN 0.373 nan 8.250 nan 0.000 0.442 292 W N 1.298 122.544 121.300 -0.089 0.000 2.937 292 W HA 0.102 4.762 4.660 0.000 0.000 0.245 292 W C 2.231 178.674 176.519 -0.128 0.000 1.306 292 W CA 0.518 57.811 57.345 -0.087 0.000 1.470 292 W CB -0.204 29.221 29.460 -0.060 0.000 1.132 292 W HN 0.135 nan 8.180 nan 0.000 0.675 293 A N 0.529 123.327 122.820 -0.037 0.000 1.892 293 A HA -0.189 4.131 4.320 0.000 0.000 0.218 293 A C 2.332 179.852 177.584 -0.106 0.000 1.188 293 A CA 2.239 54.208 52.037 -0.113 0.000 0.631 293 A CB -1.428 17.413 19.000 -0.265 0.000 0.822 293 A HN 0.319 nan 8.150 nan 0.000 0.447 294 G N -0.148 108.557 108.800 -0.159 0.000 2.446 294 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 294 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 294 G C 1.387 176.229 174.900 -0.096 0.000 1.168 294 G CA 1.241 46.257 45.100 -0.140 0.000 0.771 294 G HN 0.396 nan 8.290 nan 0.000 0.551 295 I N 0.529 121.044 120.570 -0.091 0.000 2.286 295 I HA -0.018 4.152 4.170 0.000 0.000 0.245 295 I C 2.597 178.759 176.117 0.076 0.000 1.104 295 I CA 0.875 62.157 61.300 -0.031 0.000 1.397 295 I CB -0.774 37.155 38.000 -0.119 0.000 1.072 295 I HN 0.077 nan 8.210 nan 0.000 0.417 296 K N 0.823 121.293 120.400 0.117 0.000 2.032 296 K HA -0.157 4.163 4.320 0.000 0.000 0.209 296 K C 2.026 178.661 176.600 0.058 0.000 1.048 296 K CA 2.131 58.487 56.287 0.114 0.000 0.927 296 K CB -0.803 31.756 32.500 0.098 0.000 0.712 296 K HN 0.496 nan 8.250 nan 0.000 0.441 297 T N -1.413 113.151 114.554 0.017 0.000 3.088 297 T HA -0.002 4.348 4.350 0.000 0.000 0.259 297 T C 1.069 175.768 174.700 -0.002 0.000 1.122 297 T CA -0.162 61.938 62.100 0.001 0.000 1.095 297 T CB 0.027 68.878 68.868 -0.027 0.000 0.930 297 T HN 0.086 nan 8.240 nan 0.000 0.508 298 R N 1.823 122.319 120.500 -0.006 0.000 2.587 298 R HA 0.034 4.374 4.340 0.000 0.000 0.268 298 R C -0.469 175.818 176.300 -0.022 0.000 0.978 298 R CA 0.703 56.773 56.100 -0.050 0.000 1.097 298 R CB 0.284 30.570 30.300 -0.025 0.000 0.917 298 R HN 0.223 nan 8.270 nan 0.000 0.414 299 K N 3.612 123.922 120.400 -0.150 0.000 2.422 299 K HA 0.362 4.682 4.320 0.000 0.000 0.251 299 K C -1.218 175.231 176.600 -0.252 0.000 0.933 299 K CA -0.608 55.642 56.287 -0.062 0.000 0.798 299 K CB 1.738 34.218 32.500 -0.035 0.000 1.238 299 K HN 0.312 nan 8.250 nan 0.000 0.428 300 F N 0.452 120.410 119.950 0.013 0.000 2.532 300 F HA 0.455 4.982 4.527 0.000 0.000 0.321 300 F C 0.027 175.855 175.800 0.047 0.000 1.089 300 F CA -1.071 56.944 58.000 0.025 0.000 0.926 300 F CB 2.064 41.072 39.000 0.015 0.000 1.168 300 F HN 0.155 nan 8.300 nan 0.000 0.459 301 V N 2.145 122.195 119.914 0.228 0.000 2.638 301 V HA 0.666 4.786 4.120 0.000 0.000 0.306 301 V C -1.939 174.317 176.094 0.271 0.000 1.052 301 V CA -0.724 61.690 62.300 0.190 0.000 0.885 301 V CB 1.698 33.579 31.823 0.096 0.000 0.999 301 V HN 0.608 nan 8.190 nan 0.000 0.424 302 F N 5.268 125.258 119.950 0.066 0.000 2.469 302 F HA 0.668 5.195 4.527 0.000 0.000 0.332 302 F C -0.088 175.731 175.800 0.031 0.000 1.103 302 F CA -1.123 56.907 58.000 0.050 0.000 0.979 302 F CB 1.950 40.975 39.000 0.042 0.000 1.137 302 F HN 0.705 nan 8.300 nan 0.000 0.463 303 N N 6.688 125.038 118.700 -0.582 0.000 2.577 303 N HA 0.229 4.969 4.740 0.000 0.000 0.275 303 N C -2.816 172.196 175.510 -0.829 0.000 1.091 303 N CA -1.236 51.474 53.050 -0.567 0.000 0.843 303 N CB 1.808 40.160 38.487 -0.225 0.000 1.295 303 N HN 0.265 nan 8.380 nan 0.000 0.530 304 P HA 0.045 nan 4.420 nan 0.000 0.257 304 P C -2.022 175.128 177.300 -0.251 0.000 1.189 304 P CA -0.392 62.344 63.100 -0.607 0.000 0.780 304 P CB -0.124 31.366 31.700 -0.349 0.000 0.772 305 P HA 0.096 nan 4.420 nan 0.000 0.266 305 P C -0.424 176.854 177.300 -0.037 0.000 1.195 305 P CA 0.006 63.075 63.100 -0.052 0.000 0.768 305 P CB 0.673 32.377 31.700 0.007 0.000 0.838 306 K N 0.000 120.380 120.400 -0.033 0.000 2.780 306 K HA 0.000 4.320 4.320 0.000 0.000 0.191 306 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 306 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 306 K HN 0.000 nan 8.250 nan 0.000 0.543