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 1kb9_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 FNPPKP 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 0.000 176.257 176.300 -0.072 0.000 1.140 62 M CA 0.000 55.228 55.300 -0.120 0.000 0.988 62 M CB 0.000 32.299 32.600 -0.502 0.000 1.302 63 T N 1.157 115.652 114.554 -0.099 0.000 2.932 63 T HA 0.436 4.800 4.350 0.023 0.000 0.312 63 T C 1.089 175.801 174.700 0.020 0.000 1.071 63 T CA 0.174 62.262 62.100 -0.021 0.000 1.128 63 T CB 1.099 69.952 68.868 -0.025 0.000 0.984 63 T HN 0.836 nan 8.240 nan 0.000 0.549 64 A N 2.685 125.551 122.820 0.078 0.000 1.940 64 A HA 0.097 4.431 4.320 0.023 0.000 0.219 64 A C 2.672 180.302 177.584 0.075 0.000 1.176 64 A CA 1.956 54.056 52.037 0.106 0.000 0.631 64 A CB -1.494 17.548 19.000 0.072 0.000 0.814 64 A HN 1.297 nan 8.150 nan 0.000 0.446 65 A N -0.248 122.598 122.820 0.044 0.000 1.877 65 A HA -0.185 4.149 4.320 0.023 0.000 0.216 65 A C 1.929 179.514 177.584 0.003 0.000 1.186 65 A CA 1.694 53.756 52.037 0.042 0.000 0.620 65 A CB -0.560 18.474 19.000 0.057 0.000 0.822 65 A HN 0.634 nan 8.150 nan 0.000 0.443 66 E N -1.245 118.926 120.200 -0.048 0.000 2.110 66 E HA -0.181 4.183 4.350 0.023 0.000 0.193 66 E C 2.001 178.522 176.600 -0.132 0.000 0.988 66 E CA 1.103 57.433 56.400 -0.116 0.000 0.804 66 E CB -0.225 29.367 29.700 -0.181 0.000 0.745 66 E HN 0.671 nan 8.360 nan 0.000 0.458 67 H N -0.349 118.692 119.070 -0.047 0.000 2.363 67 H HA 0.077 4.647 4.556 0.023 0.000 0.301 67 H C 1.117 176.411 175.328 -0.056 0.000 1.074 67 H CA 1.404 57.418 56.048 -0.057 0.000 1.354 67 H CB 0.075 29.815 29.762 -0.038 0.000 1.397 67 H HN 0.233 nan 8.280 nan 0.000 0.516 68 G N 0.051 108.908 108.800 0.095 0.000 2.675 68 G HA2 -0.195 3.779 3.960 0.023 0.000 0.686 68 G HA3 -0.195 3.779 3.960 0.023 0.000 0.686 68 G C -0.591 174.358 174.900 0.082 0.000 1.215 68 G CA -0.287 44.845 45.100 0.053 0.000 0.777 68 G HN 0.317 nan 8.290 nan 0.000 0.638 69 L N 2.619 123.857 121.223 0.026 0.000 2.455 69 L HA 0.220 4.574 4.340 0.023 0.000 0.272 69 L C 1.425 178.431 176.870 0.225 0.000 1.174 69 L CA -0.739 54.116 54.840 0.026 0.000 0.869 69 L CB 0.590 42.474 42.059 -0.293 0.000 1.130 69 L HN 0.831 nan 8.230 nan 0.000 0.474 70 H N 4.952 124.104 119.070 0.135 0.000 2.929 70 H HA 0.138 4.708 4.556 0.023 0.000 0.317 70 H C -0.419 175.079 175.328 0.284 0.000 1.031 70 H CA -0.312 55.834 56.048 0.163 0.000 1.466 70 H CB 1.090 30.897 29.762 0.074 0.000 1.482 70 H HN 0.743 nan 8.280 nan 0.000 0.561 71 A N 8.072 130.781 122.820 -0.184 0.000 2.409 71 A HA 0.287 4.621 4.320 0.023 0.000 0.262 71 A C -2.099 175.225 177.584 -0.433 0.000 1.113 71 A CA -1.289 50.672 52.037 -0.126 0.000 0.790 71 A CB 0.109 19.120 19.000 0.018 0.000 1.046 71 A HN 0.673 nan 8.150 nan 0.000 0.496 72 P HA 0.362 nan 4.420 nan 0.000 0.276 72 P C -0.558 176.566 177.300 -0.293 0.000 1.261 72 P CA -0.283 62.671 63.100 -0.243 0.000 0.800 72 P CB 1.072 32.613 31.700 -0.266 0.000 1.066 73 A N 1.735 124.415 122.820 -0.232 0.000 2.391 73 A HA 0.391 4.724 4.320 0.023 0.000 0.316 73 A C -0.555 176.868 177.584 -0.268 0.000 1.381 73 A CA -0.389 51.564 52.037 -0.139 0.000 0.998 73 A CB -0.895 18.094 19.000 -0.018 0.000 1.147 73 A HN 0.372 nan 8.150 nan 0.000 0.545 74 Y N 1.092 121.346 120.300 -0.076 0.000 2.301 74 Y HA 0.366 4.930 4.550 0.023 0.000 0.328 74 Y C 1.157 176.831 175.900 -0.377 0.000 1.242 74 Y CA 0.137 58.020 58.100 -0.362 0.000 1.323 74 Y CB 1.171 39.157 38.460 -0.790 0.000 1.266 74 Y HN 0.707 nan 8.280 nan 0.000 0.527 75 A N 3.339 126.024 122.820 -0.226 0.000 3.037 75 A HA 0.184 4.518 4.320 0.023 0.000 0.272 75 A C -1.010 176.439 177.584 -0.225 0.000 1.723 75 A CA -0.634 51.307 52.037 -0.161 0.000 1.413 75 A CB -1.368 17.571 19.000 -0.102 0.000 1.112 75 A HN 0.721 nan 8.150 nan 0.000 0.606 76 W N 0.829 122.047 121.300 -0.135 0.000 2.223 76 W HA 0.160 4.834 4.660 0.023 0.000 0.334 76 W C 1.556 177.949 176.519 -0.208 0.000 1.334 76 W CA 0.538 57.728 57.345 -0.259 0.000 1.246 76 W CB 0.494 29.621 29.460 -0.554 0.000 1.184 76 W HN 0.724 nan 8.180 nan 0.000 0.563 77 S N 0.582 116.356 115.700 0.124 0.000 2.447 77 S HA -0.266 4.218 4.470 0.023 0.000 0.233 77 S C 1.169 175.895 174.600 0.211 0.000 1.006 77 S CA 1.472 59.763 58.200 0.151 0.000 0.957 77 S CB -0.767 62.539 63.200 0.177 0.000 0.773 77 S HN 0.738 nan 8.310 nan 0.000 0.507 78 H N 0.025 119.257 119.070 0.269 0.000 2.539 78 H HA 0.403 4.973 4.556 0.023 0.000 0.267 78 H C 0.298 175.734 175.328 0.180 0.000 0.982 78 H CA -0.380 55.795 56.048 0.212 0.000 1.146 78 H CB -0.737 29.113 29.762 0.147 0.000 1.382 78 H HN 0.375 nan 8.280 nan 0.000 0.577 79 N N 1.111 119.839 118.700 0.047 0.000 2.520 79 N HA 0.373 5.127 4.740 0.023 0.000 0.273 79 N C -0.246 175.299 175.510 0.058 0.000 1.155 79 N CA 0.419 53.504 53.050 0.059 0.000 0.967 79 N CB 0.884 39.407 38.487 0.059 0.000 1.092 79 N HN 0.643 nan 8.380 nan 0.000 0.457 80 G N 2.271 111.080 108.800 0.015 0.000 2.697 80 G HA2 -0.111 3.863 3.960 0.023 0.000 0.684 80 G HA3 -0.111 3.863 3.960 0.023 0.000 0.684 80 G C -2.152 172.669 174.900 -0.131 0.000 1.274 80 G CA -0.978 44.090 45.100 -0.052 0.000 0.806 80 G HN 0.355 nan 8.290 nan 0.000 0.644 81 P HA -0.071 nan 4.420 nan 0.000 0.218 81 P C 1.311 178.396 177.300 -0.359 0.000 1.148 81 P CA 1.376 64.210 63.100 -0.444 0.000 0.822 81 P CB -0.032 31.237 31.700 -0.719 0.000 0.784 82 F N -0.456 119.491 119.950 -0.006 0.000 2.727 82 F HA 0.165 4.706 4.527 0.023 0.000 0.302 82 F C 1.022 176.831 175.800 0.015 0.000 1.097 82 F CA -0.371 57.628 58.000 -0.003 0.000 1.330 82 F CB -0.067 38.938 39.000 0.008 0.000 1.084 82 F HN -0.221 nan 8.300 nan 0.000 0.578 83 E N 1.553 121.837 120.200 0.141 0.000 2.197 83 E HA 0.207 4.571 4.350 0.023 0.000 0.281 83 E C 0.342 177.043 176.600 0.168 0.000 0.995 83 E CA -0.202 56.295 56.400 0.161 0.000 0.808 83 E CB 1.337 31.139 29.700 0.171 0.000 1.093 83 E HN 0.087 nan 8.360 nan 0.000 0.394 84 T N -0.593 114.079 114.554 0.196 0.000 2.862 84 T HA 0.499 4.862 4.350 0.023 0.000 0.276 84 T C 0.547 175.430 174.700 0.304 0.000 0.974 84 T CA -0.642 61.596 62.100 0.230 0.000 0.966 84 T CB 0.429 69.449 68.868 0.253 0.000 1.072 84 T HN 0.258 nan 8.240 nan 0.000 0.538 85 F N 0.561 120.660 119.950 0.249 0.000 2.485 85 F HA 0.197 4.738 4.527 0.023 0.000 0.327 85 F C 1.454 177.285 175.800 0.052 0.000 1.203 85 F CA -0.589 57.408 58.000 -0.005 0.000 1.295 85 F CB 0.532 39.351 39.000 -0.302 0.000 1.191 85 F HN 0.599 nan 8.300 nan 0.000 0.588 86 D N 1.366 121.929 120.400 0.271 0.000 2.396 86 D HA 0.042 4.696 4.640 0.023 0.000 0.225 86 D C 0.859 177.199 176.300 0.066 0.000 1.121 86 D CA -0.102 54.017 54.000 0.197 0.000 0.853 86 D CB 0.331 41.239 40.800 0.180 0.000 1.043 86 D HN 0.564 nan 8.370 nan 0.000 0.500 87 H N 2.472 121.589 119.070 0.079 0.000 2.491 87 H HA -0.093 4.477 4.556 0.023 0.000 0.290 87 H C 1.611 176.909 175.328 -0.050 0.000 1.050 87 H CA 1.073 57.118 56.048 -0.005 0.000 1.309 87 H CB 0.526 30.283 29.762 -0.009 0.000 1.392 87 H HN 0.530 nan 8.280 nan 0.000 0.554 88 A N 0.343 123.199 122.820 0.061 0.000 1.897 88 A HA -0.139 4.195 4.320 0.023 0.000 0.215 88 A C 2.656 180.203 177.584 -0.062 0.000 1.181 88 A CA 1.471 53.496 52.037 -0.021 0.000 0.620 88 A CB -0.551 18.438 19.000 -0.020 0.000 0.821 88 A HN 0.308 nan 8.150 nan 0.000 0.443 89 S N -0.448 115.235 115.700 -0.028 0.000 2.382 89 S HA -0.094 4.390 4.470 0.023 0.000 0.228 89 S C 1.868 176.454 174.600 -0.023 0.000 1.027 89 S CA 1.286 59.472 58.200 -0.024 0.000 0.991 89 S CB -0.538 62.693 63.200 0.051 0.000 0.823 89 S HN 0.492 nan 8.310 nan 0.000 0.469 90 I N 0.931 121.465 120.570 -0.060 0.000 2.179 90 I HA -0.175 4.009 4.170 0.023 0.000 0.242 90 I C 2.759 178.875 176.117 -0.001 0.000 1.088 90 I CA 1.375 62.649 61.300 -0.043 0.000 1.357 90 I CB -0.433 37.416 38.000 -0.252 0.000 1.051 90 I HN 0.300 nan 8.210 nan 0.000 0.409 91 R N 1.225 121.690 120.500 -0.058 0.000 2.094 91 R HA -0.202 4.152 4.340 0.023 0.000 0.239 91 R C 2.513 178.791 176.300 -0.037 0.000 1.137 91 R CA 1.752 57.807 56.100 -0.075 0.000 0.943 91 R CB -0.154 30.032 30.300 -0.189 0.000 0.850 91 R HN 0.245 nan 8.270 nan 0.000 0.433 92 R N -0.807 119.625 120.500 -0.113 0.000 2.081 92 R HA -0.074 4.280 4.340 0.023 0.000 0.235 92 R C 2.390 178.687 176.300 -0.004 0.000 1.131 92 R CA 1.324 57.324 56.100 -0.165 0.000 0.960 92 R CB -0.533 29.454 30.300 -0.522 0.000 0.856 92 R HN 0.444 nan 8.270 nan 0.000 0.436 93 G N 0.085 108.882 108.800 -0.006 0.000 2.442 93 G HA2 -0.341 3.633 3.960 0.023 0.000 0.219 93 G HA3 -0.341 3.633 3.960 0.023 0.000 0.219 93 G C 1.237 175.955 174.900 -0.304 0.000 1.141 93 G CA 0.795 45.911 45.100 0.026 0.000 0.763 93 G HN 0.383 nan 8.290 nan 0.000 0.554 94 Y N 0.851 120.723 120.300 -0.714 0.000 2.181 94 Y HA -0.176 4.386 4.550 0.022 0.000 0.288 94 Y C 2.898 178.662 175.900 -0.228 0.000 1.146 94 Y CA 2.313 59.846 58.100 -0.945 0.000 1.164 94 Y CB -0.273 37.836 38.460 -0.584 0.000 0.982 94 Y HN 0.332 nan 8.280 nan 0.000 0.515 95 Q N -0.498 119.253 119.800 -0.081 0.000 2.084 95 Q HA -0.169 4.185 4.340 0.023 0.000 0.202 95 Q C 2.169 178.130 176.000 -0.065 0.000 0.978 95 Q CA 2.259 58.061 55.803 -0.002 0.000 0.844 95 Q CB -0.199 28.648 28.738 0.181 0.000 0.898 95 Q HN 0.443 nan 8.270 nan 0.000 0.426 96 V N 0.423 120.342 119.914 0.008 0.000 2.343 96 V HA -0.269 3.865 4.120 0.023 0.000 0.247 96 V C 2.011 178.072 176.094 -0.056 0.000 1.051 96 V CA 2.030 64.338 62.300 0.012 0.000 1.036 96 V CB -0.869 31.014 31.823 0.100 0.000 0.654 96 V HN 0.500 nan 8.190 nan 0.000 0.451 97 Y N 1.682 121.865 120.300 -0.196 0.000 2.145 97 Y HA -0.247 4.316 4.550 0.021 0.000 0.286 97 Y C 2.704 178.484 175.900 -0.200 0.000 1.145 97 Y CA 2.291 60.292 58.100 -0.164 0.000 1.148 97 Y CB -0.276 38.078 38.460 -0.177 0.000 0.981 97 Y HN 0.136 nan 8.280 nan 0.000 0.507 98 R N 0.979 121.174 120.500 -0.509 0.000 2.073 98 R HA -0.140 4.213 4.340 0.023 0.000 0.234 98 R C 1.957 178.101 176.300 -0.260 0.000 1.134 98 R CA 2.395 58.246 56.100 -0.414 0.000 0.952 98 R CB -0.629 29.488 30.300 -0.304 0.000 0.850 98 R HN 0.550 nan 8.270 nan 0.000 0.433 99 E N -1.059 119.033 120.200 -0.181 0.000 2.299 99 E HA -0.009 4.355 4.350 0.023 0.000 0.193 99 E C 1.264 177.796 176.600 -0.114 0.000 0.998 99 E CA 0.922 57.255 56.400 -0.112 0.000 0.851 99 E CB 0.454 30.113 29.700 -0.067 0.000 0.795 99 E HN 0.180 nan 8.360 nan 0.000 0.492 100 V N -0.713 119.116 119.914 -0.142 0.000 3.240 100 V HA -0.117 4.017 4.120 0.023 0.000 0.218 100 V C 2.170 178.189 176.094 -0.125 0.000 1.190 100 V CA 0.399 62.638 62.300 -0.101 0.000 1.280 100 V CB -0.412 31.375 31.823 -0.059 0.000 1.244 100 V HN 0.332 nan 8.190 nan 0.000 0.512 101 C N 1.933 121.152 119.300 -0.135 0.000 2.413 101 C HA -0.097 4.376 4.460 0.023 0.000 0.276 101 C C 3.068 177.940 174.990 -0.196 0.000 1.236 101 C CA 0.899 59.881 59.018 -0.061 0.000 1.735 101 C CB -1.551 26.249 27.740 0.099 0.000 2.031 101 C HN 0.650 nan 8.230 nan 0.000 0.474 102 A N 0.733 123.175 122.820 -0.629 0.000 2.139 102 A HA 0.041 4.375 4.320 0.023 0.000 0.221 102 A C 2.273 179.716 177.584 -0.236 0.000 1.159 102 A CA 1.924 53.632 52.037 -0.549 0.000 0.662 102 A CB -0.645 17.942 19.000 -0.687 0.000 0.796 102 A HN 0.688 nan 8.150 nan 0.000 0.463 103 A N -1.945 120.760 122.820 -0.192 0.000 2.066 103 A HA -0.011 4.322 4.320 0.023 0.000 0.218 103 A C 1.882 179.363 177.584 -0.172 0.000 1.157 103 A CA 1.648 53.590 52.037 -0.159 0.000 0.670 103 A CB -0.571 18.367 19.000 -0.103 0.000 0.804 103 A HN 0.681 nan 8.150 nan 0.000 0.453 104 C N -2.332 116.898 119.300 -0.117 0.000 3.637 104 C HA 0.331 4.804 4.460 0.023 0.000 0.439 104 C C 0.368 175.327 174.990 -0.051 0.000 1.443 104 C CA -0.726 58.275 59.018 -0.028 0.000 2.037 104 C CB -0.591 27.066 27.740 -0.138 0.000 2.957 104 C HN 0.523 nan 8.230 nan 0.000 0.669 105 H N 2.138 121.268 119.070 0.101 0.000 2.476 105 H HA 0.435 5.004 4.556 0.023 0.000 0.328 105 H C 0.157 175.600 175.328 0.192 0.000 1.073 105 H CA 0.283 56.428 56.048 0.162 0.000 1.229 105 H CB 1.687 31.571 29.762 0.203 0.000 1.432 105 H HN 0.388 nan 8.280 nan 0.000 0.477 106 S N 2.315 118.190 115.700 0.292 0.000 2.645 106 S HA 0.357 4.841 4.470 0.023 0.000 0.266 106 S C 0.245 174.944 174.600 0.166 0.000 1.258 106 S CA -0.789 57.529 58.200 0.197 0.000 0.990 106 S CB 1.369 64.643 63.200 0.123 0.000 0.967 106 S HN 0.408 nan 8.310 nan 0.000 0.556 107 L N 0.970 122.232 121.223 0.065 0.000 2.745 107 L HA 0.381 4.735 4.340 0.023 0.000 0.296 107 L C 0.051 176.880 176.870 -0.068 0.000 1.362 107 L CA 0.002 54.804 54.840 -0.063 0.000 0.724 107 L CB 0.335 42.268 42.059 -0.209 0.000 1.069 107 L HN 0.673 nan 8.230 nan 0.000 0.535 108 D N 0.236 120.611 120.400 -0.042 0.000 2.203 108 D HA -0.173 4.481 4.640 0.023 0.000 0.199 108 D C 1.454 177.699 176.300 -0.091 0.000 0.997 108 D CA 1.321 55.285 54.000 -0.059 0.000 0.863 108 D CB 0.254 41.011 40.800 -0.072 0.000 0.928 108 D HN 0.513 nan 8.370 nan 0.000 0.458 109 R N 0.060 120.507 120.500 -0.088 0.000 2.310 109 R HA 0.135 4.489 4.340 0.023 0.000 0.202 109 R C 0.148 176.490 176.300 0.070 0.000 0.933 109 R CA 0.040 56.097 56.100 -0.073 0.000 1.054 109 R CB 0.629 30.860 30.300 -0.115 0.000 0.985 109 R HN 0.007 nan 8.270 nan 0.000 0.489 110 V N 1.942 121.878 119.914 0.037 0.000 2.364 110 V HA 0.398 4.532 4.120 0.023 0.000 0.272 110 V C 0.291 176.340 176.094 -0.076 0.000 1.036 110 V CA -0.858 61.423 62.300 -0.032 0.000 0.880 110 V CB 1.189 32.939 31.823 -0.121 0.000 0.991 110 V HN 0.198 nan 8.190 nan 0.000 0.460 111 A N 3.921 126.621 122.820 -0.200 0.000 2.310 111 A HA 0.491 4.825 4.320 0.023 0.000 0.299 111 A C 0.467 177.905 177.584 -0.243 0.000 1.147 111 A CA -0.503 51.227 52.037 -0.512 0.000 0.818 111 A CB 0.305 18.838 19.000 -0.779 0.000 1.096 111 A HN 0.919 nan 8.150 nan 0.000 0.495 112 W N 1.213 122.438 121.300 -0.126 0.000 2.304 112 W HA -0.339 4.332 4.660 0.018 0.000 0.315 112 W C 2.495 178.980 176.519 -0.056 0.000 1.233 112 W CA 2.094 59.398 57.345 -0.067 0.000 1.261 112 W CB -0.159 29.260 29.460 -0.069 0.000 1.150 112 W HN 0.872 nan 8.180 nan 0.000 0.494 113 R N 0.046 120.635 120.500 0.149 0.000 2.139 113 R HA -0.183 4.170 4.340 0.023 0.000 0.243 113 R C 1.853 178.217 176.300 0.106 0.000 1.145 113 R CA 1.949 58.102 56.100 0.088 0.000 0.976 113 R CB -1.967 28.350 30.300 0.028 0.000 0.866 113 R HN 0.289 nan 8.270 nan 0.000 0.449 114 T N -0.972 113.660 114.554 0.130 0.000 3.007 114 T HA 0.008 4.372 4.350 0.023 0.000 0.270 114 T C 1.687 176.587 174.700 0.333 0.000 1.107 114 T CA 0.599 62.847 62.100 0.248 0.000 1.118 114 T CB -0.064 68.963 68.868 0.264 0.000 0.889 114 T HN 0.063 nan 8.240 nan 0.000 0.506 115 L N 1.229 122.570 121.223 0.198 0.000 2.156 115 L HA 0.226 4.580 4.340 0.023 0.000 0.208 115 L C 1.145 178.034 176.870 0.031 0.000 1.095 115 L CA 0.498 55.354 54.840 0.026 0.000 0.770 115 L CB -0.599 41.417 42.059 -0.072 0.000 0.914 115 L HN 0.156 nan 8.230 nan 0.000 0.439 116 V N 0.990 120.946 119.914 0.070 0.000 2.509 116 V HA 0.265 4.399 4.120 0.023 0.000 0.297 116 V C 1.476 177.604 176.094 0.057 0.000 1.014 116 V CA 0.957 63.293 62.300 0.059 0.000 1.127 116 V CB -0.175 31.680 31.823 0.053 0.000 0.925 116 V HN 0.681 nan 8.190 nan 0.000 0.480 117 G N 3.543 112.364 108.800 0.035 0.000 2.179 117 G HA2 -0.235 3.739 3.960 0.023 0.000 0.260 117 G HA3 -0.235 3.739 3.960 0.023 0.000 0.260 117 G C 0.422 175.329 174.900 0.011 0.000 0.977 117 G CA 0.391 45.502 45.100 0.018 0.000 0.641 117 G HN 0.658 nan 8.290 nan 0.000 0.533 118 V N 0.280 120.205 119.914 0.019 0.000 2.840 118 V HA 0.244 4.378 4.120 0.023 0.000 0.234 118 V C 2.276 178.392 176.094 0.036 0.000 1.159 118 V CA 2.548 64.865 62.300 0.028 0.000 1.194 118 V CB 0.604 32.328 31.823 -0.166 0.000 0.971 118 V HN 0.982 nan 8.190 nan 0.000 0.494 119 S N -1.909 113.766 115.700 -0.042 0.000 2.628 119 S HA 0.310 4.794 4.470 0.023 0.000 0.246 119 S C 0.289 174.846 174.600 -0.073 0.000 1.062 119 S CA -0.238 57.950 58.200 -0.020 0.000 1.028 119 S CB 0.343 63.541 63.200 -0.004 0.000 0.985 119 S HN 0.586 nan 8.310 nan 0.000 0.551 120 H N 1.609 120.613 119.070 -0.109 0.000 2.949 120 H HA 0.678 5.248 4.556 0.024 0.000 0.356 120 H C -0.109 175.187 175.328 -0.054 0.000 1.212 120 H CA -0.173 55.825 56.048 -0.083 0.000 1.136 120 H CB 1.253 30.949 29.762 -0.109 0.000 1.869 120 H HN 0.257 nan 8.280 nan 0.000 0.556 121 T N -1.941 112.663 114.554 0.082 0.000 2.874 121 T HA 0.073 4.437 4.350 0.023 0.000 0.281 121 T C 1.288 176.011 174.700 0.037 0.000 0.994 121 T CA -0.754 61.367 62.100 0.036 0.000 1.015 121 T CB 0.971 69.846 68.868 0.011 0.000 1.028 121 T HN 0.660 nan 8.240 nan 0.000 0.523 122 N N 0.490 119.202 118.700 0.019 0.000 2.149 122 N HA -0.174 4.580 4.740 0.023 0.000 0.188 122 N C 1.400 176.908 175.510 -0.003 0.000 1.019 122 N CA 1.636 54.692 53.050 0.010 0.000 0.857 122 N CB -0.141 38.348 38.487 0.005 0.000 0.997 122 N HN 0.676 nan 8.380 nan 0.000 0.426 123 E N 0.902 121.100 120.200 -0.003 0.000 2.047 123 E HA -0.080 4.284 4.350 0.023 0.000 0.191 123 E C 1.912 178.503 176.600 -0.015 0.000 0.987 123 E CA 0.982 57.375 56.400 -0.012 0.000 0.799 123 E CB -0.231 29.463 29.700 -0.009 0.000 0.752 123 E HN 0.473 nan 8.360 nan 0.000 0.449 124 E N 0.203 120.409 120.200 0.010 0.000 2.085 124 E HA -0.166 4.198 4.350 0.023 0.000 0.194 124 E C 2.084 178.672 176.600 -0.021 0.000 0.994 124 E CA 1.376 57.794 56.400 0.031 0.000 0.801 124 E CB -0.074 29.696 29.700 0.116 0.000 0.743 124 E HN 0.074 nan 8.360 nan 0.000 0.453 125 V N 1.124 121.016 119.914 -0.037 0.000 2.427 125 V HA -0.242 3.892 4.120 0.023 0.000 0.248 125 V C 2.416 178.395 176.094 -0.192 0.000 1.051 125 V CA 1.841 64.079 62.300 -0.103 0.000 1.048 125 V CB -0.509 31.304 31.823 -0.017 0.000 0.666 125 V HN 0.195 nan 8.190 nan 0.000 0.456 126 R N 0.519 120.942 120.500 -0.129 0.000 2.081 126 R HA -0.182 4.172 4.340 0.023 0.000 0.235 126 R C 2.126 178.319 176.300 -0.179 0.000 1.131 126 R CA 2.226 58.235 56.100 -0.152 0.000 0.960 126 R CB -0.356 29.892 30.300 -0.087 0.000 0.856 126 R HN 0.667 nan 8.270 nan 0.000 0.436 127 N N -0.347 118.274 118.700 -0.132 0.000 2.120 127 N HA -0.154 4.599 4.740 0.023 0.000 0.188 127 N C 1.865 177.278 175.510 -0.162 0.000 1.024 127 N CA 1.615 54.596 53.050 -0.115 0.000 0.852 127 N CB -0.062 38.386 38.487 -0.064 0.000 1.003 127 N HN 0.236 nan 8.380 nan 0.000 0.424 128 M N 0.554 120.025 119.600 -0.215 0.000 2.117 128 M HA -0.089 4.404 4.480 0.023 0.000 0.262 128 M C 2.394 178.393 176.300 -0.501 0.000 1.065 128 M CA 1.118 56.260 55.300 -0.263 0.000 1.114 128 M CB -0.264 32.192 32.600 -0.239 0.000 1.361 128 M HN 0.237 nan 8.290 nan 0.000 0.408 129 A N 0.268 122.574 122.820 -0.857 0.000 1.930 129 A HA -0.144 4.190 4.320 0.023 0.000 0.217 129 A C 1.863 179.322 177.584 -0.208 0.000 1.175 129 A CA 1.447 52.900 52.037 -0.974 0.000 0.627 129 A CB -0.627 17.729 19.000 -1.074 0.000 0.815 129 A HN 0.519 nan 8.150 nan 0.000 0.443 130 E N -0.140 119.954 120.200 -0.177 0.000 2.338 130 E HA -0.147 4.217 4.350 0.023 0.000 0.197 130 E C 1.457 178.030 176.600 -0.045 0.000 1.007 130 E CA 0.755 57.118 56.400 -0.061 0.000 0.849 130 E CB -0.105 29.548 29.700 -0.078 0.000 0.774 130 E HN 0.714 nan 8.360 nan 0.000 0.506 131 E N -0.289 119.838 120.200 -0.121 0.000 2.418 131 E HA -0.046 4.318 4.350 0.023 0.000 0.197 131 E C -0.255 176.090 176.600 -0.425 0.000 1.026 131 E CA 0.359 56.587 56.400 -0.287 0.000 0.862 131 E CB 0.172 29.620 29.700 -0.421 0.000 0.799 131 E HN 0.092 nan 8.360 nan 0.000 0.518 132 F N 0.725 120.718 119.950 0.072 0.000 2.492 132 F HA 0.305 4.842 4.527 0.018 0.000 0.327 132 F C 0.406 176.292 175.800 0.143 0.000 1.079 132 F CA -0.980 57.078 58.000 0.097 0.000 0.967 132 F CB 1.490 40.586 39.000 0.160 0.000 1.169 132 F HN -0.292 nan 8.300 nan 0.000 0.472 133 E N 1.634 121.957 120.200 0.206 0.000 2.191 133 E HA 0.423 4.787 4.350 0.023 0.000 0.278 133 E C -1.585 175.069 176.600 0.089 0.000 0.972 133 E CA -0.642 55.871 56.400 0.189 0.000 0.804 133 E CB 1.705 31.463 29.700 0.097 0.000 1.110 133 E HN 0.503 nan 8.360 nan 0.000 0.394 134 Y N 0.365 120.741 120.300 0.127 0.000 2.570 134 Y HA 0.194 4.758 4.550 0.023 0.000 0.345 134 Y C -0.010 175.941 175.900 0.086 0.000 1.014 134 Y CA -1.347 56.824 58.100 0.118 0.000 1.063 134 Y CB 1.458 39.996 38.460 0.130 0.000 1.272 134 Y HN 0.385 nan 8.280 nan 0.000 0.477 135 D N 1.676 122.215 120.400 0.232 0.000 2.424 135 D HA 0.033 4.687 4.640 0.023 0.000 0.244 135 D C -0.621 175.763 176.300 0.140 0.000 1.134 135 D CA 0.621 54.709 54.000 0.148 0.000 0.881 135 D CB 1.032 41.901 40.800 0.114 0.000 1.191 135 D HN 0.499 nan 8.370 nan 0.000 0.445 136 D N 0.397 120.858 120.400 0.101 0.000 2.592 136 D HA 0.199 4.853 4.640 0.023 0.000 0.259 136 D C -0.585 175.751 176.300 0.060 0.000 1.144 136 D CA -0.558 53.489 54.000 0.079 0.000 1.080 136 D CB 1.094 41.935 40.800 0.068 0.000 1.225 136 D HN 0.148 nan 8.370 nan 0.000 0.619 137 E N 1.003 121.231 120.200 0.047 0.000 2.338 137 E HA 0.250 4.614 4.350 0.023 0.000 0.272 137 E C -1.811 174.810 176.600 0.034 0.000 1.029 137 E CA -1.381 55.042 56.400 0.038 0.000 0.872 137 E CB 0.648 30.367 29.700 0.031 0.000 1.015 137 E HN 0.276 nan 8.360 nan 0.000 0.417 138 P HA -0.093 nan 4.420 nan 0.000 0.267 138 P C -0.672 176.642 177.300 0.023 0.000 1.200 138 P CA -0.164 62.952 63.100 0.027 0.000 0.772 138 P CB 0.507 32.221 31.700 0.024 0.000 0.855 139 D N 1.394 121.806 120.400 0.021 0.000 2.346 139 D HA -0.059 4.595 4.640 0.023 0.000 0.249 139 D C 1.244 177.553 176.300 0.016 0.000 1.308 139 D CA -0.151 53.859 54.000 0.018 0.000 0.987 139 D CB -0.004 40.806 40.800 0.017 0.000 1.114 139 D HN 0.318 nan 8.370 nan 0.000 0.529 140 E N -0.509 119.699 120.200 0.014 0.000 2.171 140 E HA -0.249 4.115 4.350 0.023 0.000 0.197 140 E C 1.645 178.252 176.600 0.011 0.000 0.997 140 E CA 1.359 57.766 56.400 0.012 0.000 0.810 140 E CB -0.281 29.425 29.700 0.010 0.000 0.738 140 E HN 0.609 nan 8.360 nan 0.000 0.467 141 Q N -1.000 118.807 119.800 0.012 0.000 2.360 141 Q HA 0.167 4.521 4.340 0.023 0.000 0.202 141 Q C 1.083 177.091 176.000 0.012 0.000 0.915 141 Q CA 0.440 56.250 55.803 0.011 0.000 0.943 141 Q CB 0.922 29.666 28.738 0.011 0.000 1.064 141 Q HN 0.419 nan 8.270 nan 0.000 0.511 142 G N 1.044 109.853 108.800 0.014 0.000 2.213 142 G HA2 -0.250 3.724 3.960 0.023 0.000 0.236 142 G HA3 -0.250 3.724 3.960 0.023 0.000 0.236 142 G C -0.135 174.775 174.900 0.017 0.000 0.991 142 G CA -0.170 44.939 45.100 0.015 0.000 0.629 142 G HN 0.374 nan 8.290 nan 0.000 0.517 143 N N 2.958 121.668 118.700 0.017 0.000 2.518 143 N HA 0.480 5.233 4.740 0.023 0.000 0.266 143 N C -2.017 173.505 175.510 0.022 0.000 1.196 143 N CA -0.702 52.358 53.050 0.018 0.000 0.947 143 N CB 1.235 39.732 38.487 0.016 0.000 1.098 143 N HN 0.218 nan 8.380 nan 0.000 0.450 144 P HA 0.072 nan 4.420 nan 0.000 0.272 144 P C -1.237 176.082 177.300 0.031 0.000 1.230 144 P CA 0.024 63.142 63.100 0.029 0.000 0.788 144 P CB 0.684 32.403 31.700 0.030 0.000 0.949 145 K N -0.350 120.072 120.400 0.038 0.000 2.562 145 K HA 0.472 4.806 4.320 0.023 0.000 0.267 145 K C -0.710 175.922 176.600 0.053 0.000 0.938 145 K CA -1.203 55.108 56.287 0.040 0.000 0.840 145 K CB 1.435 33.956 32.500 0.034 0.000 1.390 145 K HN 0.043 nan 8.250 nan 0.000 0.428 146 K N 1.481 121.914 120.400 0.056 0.000 2.362 146 K HA 0.447 4.781 4.320 0.023 0.000 0.245 146 K C -0.355 176.296 176.600 0.084 0.000 1.040 146 K CA -0.625 55.709 56.287 0.077 0.000 0.961 146 K CB 0.828 33.370 32.500 0.071 0.000 1.252 146 K HN 0.819 nan 8.250 nan 0.000 0.503 147 R N 0.462 121.031 120.500 0.116 0.000 2.644 147 R HA 0.239 4.593 4.340 0.023 0.000 0.257 147 R C -2.954 173.443 176.300 0.161 0.000 1.082 147 R CA -1.173 54.994 56.100 0.111 0.000 0.927 147 R CB 2.022 32.380 30.300 0.097 0.000 1.258 147 R HN 0.321 nan 8.270 nan 0.000 0.459 148 P HA 0.133 nan 4.420 nan 0.000 0.272 148 P C -0.110 177.279 177.300 0.147 0.000 1.230 148 P CA -0.007 63.174 63.100 0.135 0.000 0.788 148 P CB 0.745 32.477 31.700 0.053 0.000 0.949 149 G N 1.734 110.663 108.800 0.216 0.000 2.527 149 G HA2 0.380 4.354 3.960 0.023 0.000 0.248 149 G HA3 0.380 4.354 3.960 0.023 0.000 0.248 149 G C -0.187 174.627 174.900 -0.142 0.000 1.231 149 G CA -0.515 44.584 45.100 -0.001 0.000 0.838 149 G HN 0.587 nan 8.290 nan 0.000 0.570 150 K N 0.605 120.872 120.400 -0.221 0.000 2.346 150 K HA 0.482 4.816 4.320 0.023 0.000 0.238 150 K C 0.883 177.418 176.600 -0.108 0.000 1.039 150 K CA -1.056 55.143 56.287 -0.148 0.000 0.861 150 K CB 1.555 33.993 32.500 -0.104 0.000 1.278 150 K HN 0.227 nan 8.250 nan 0.000 0.460 151 L N 0.964 122.151 121.223 -0.059 0.000 2.191 151 L HA -0.170 4.184 4.340 0.023 0.000 0.212 151 L C 2.379 179.261 176.870 0.021 0.000 1.103 151 L CA 1.739 56.592 54.840 0.021 0.000 0.769 151 L CB -0.631 41.433 42.059 0.009 0.000 0.908 151 L HN 0.897 nan 8.230 nan 0.000 0.438 152 S N -2.123 113.551 115.700 -0.042 0.000 2.515 152 S HA -0.046 4.438 4.470 0.023 0.000 0.231 152 S C 0.695 175.198 174.600 -0.162 0.000 0.987 152 S CA 0.014 58.160 58.200 -0.091 0.000 0.936 152 S CB -0.357 62.807 63.200 -0.060 0.000 0.766 152 S HN 0.286 nan 8.310 nan 0.000 0.528 153 D N 0.768 121.107 120.400 -0.102 0.000 2.358 153 D HA 0.304 4.957 4.640 0.023 0.000 0.244 153 D C -0.752 175.456 176.300 -0.153 0.000 1.163 153 D CA -0.003 53.934 54.000 -0.106 0.000 0.945 153 D CB 0.367 40.937 40.800 -0.383 0.000 1.152 153 D HN 0.300 nan 8.370 nan 0.000 0.451 154 Y N 0.014 120.340 120.300 0.044 0.000 2.361 154 Y HA 0.303 4.866 4.550 0.021 0.000 0.332 154 Y C 0.819 176.608 175.900 -0.185 0.000 1.101 154 Y CA -0.779 57.255 58.100 -0.110 0.000 1.137 154 Y CB 0.833 39.263 38.460 -0.049 0.000 1.207 154 Y HN 0.124 nan 8.280 nan 0.000 0.463 155 I N 6.681 126.967 120.570 -0.472 0.000 2.943 155 I HA -0.080 4.104 4.170 0.023 0.000 0.296 155 I C -1.843 174.165 176.117 -0.183 0.000 1.220 155 I CA -1.138 59.799 61.300 -0.605 0.000 1.409 155 I CB 0.030 37.643 38.000 -0.645 0.000 1.374 155 I HN 0.318 nan 8.210 nan 0.000 0.545 156 P HA 0.119 nan 4.420 nan 0.000 0.275 156 P C -0.084 177.140 177.300 -0.128 0.000 1.228 156 P CA -0.232 62.763 63.100 -0.175 0.000 0.786 156 P CB 0.926 32.407 31.700 -0.364 0.000 0.927 157 G N 2.065 110.829 108.800 -0.060 0.000 2.462 157 G HA2 0.406 4.380 3.960 0.023 0.000 0.319 157 G HA3 0.406 4.380 3.960 0.023 0.000 0.319 157 G C -1.266 173.582 174.900 -0.087 0.000 1.171 157 G CA -1.236 43.848 45.100 -0.026 0.000 0.920 157 G HN 0.348 nan 8.290 nan 0.000 0.499 158 P HA -0.018 nan 4.420 nan 0.000 0.221 158 P C -0.532 176.429 177.300 -0.564 0.000 1.150 158 P CA 0.940 63.776 63.100 -0.440 0.000 0.800 158 P CB 0.181 31.461 31.700 -0.699 0.000 0.787 159 Y N 0.044 120.351 120.300 0.012 0.000 2.429 159 Y HA 0.338 4.899 4.550 0.018 0.000 0.342 159 Y C -0.819 175.085 175.900 0.007 0.000 1.004 159 Y CA -2.281 55.822 58.100 0.006 0.000 1.075 159 Y CB 0.853 39.313 38.460 0.000 0.000 1.214 159 Y HN -0.224 nan 8.280 nan 0.000 0.455 160 P HA -0.036 nan 4.420 nan 0.000 0.222 160 P C -0.917 176.431 177.300 0.080 0.000 1.153 160 P CA 1.109 64.263 63.100 0.090 0.000 0.798 160 P CB 0.473 32.216 31.700 0.072 0.000 0.796 161 N N -2.335 116.420 118.700 0.092 0.000 3.116 161 N HA 0.057 4.810 4.740 0.023 0.000 0.244 161 N C 0.554 176.083 175.510 0.032 0.000 1.485 161 N CA -0.841 52.241 53.050 0.053 0.000 0.884 161 N CB 0.624 39.130 38.487 0.031 0.000 1.415 161 N HN -0.307 nan 8.380 nan 0.000 0.524 162 E N -0.484 119.720 120.200 0.008 0.000 2.058 162 E HA -0.302 4.061 4.350 0.023 0.000 0.194 162 E C 0.901 177.464 176.600 -0.062 0.000 0.997 162 E CA 1.817 58.203 56.400 -0.023 0.000 0.801 162 E CB 0.007 29.700 29.700 -0.013 0.000 0.746 162 E HN 0.584 nan 8.360 nan 0.000 0.450 163 Q N 0.085 119.861 119.800 -0.041 0.000 2.135 163 Q HA -0.126 4.227 4.340 0.023 0.000 0.204 163 Q C 1.909 177.863 176.000 -0.078 0.000 0.981 163 Q CA 1.837 57.611 55.803 -0.049 0.000 0.856 163 Q CB -0.373 28.351 28.738 -0.024 0.000 0.902 163 Q HN 0.396 nan 8.270 nan 0.000 0.425 164 A N -0.009 122.770 122.820 -0.068 0.000 1.968 164 A HA 0.056 4.390 4.320 0.023 0.000 0.217 164 A C 2.163 179.569 177.584 -0.298 0.000 1.169 164 A CA 1.394 53.385 52.037 -0.076 0.000 0.638 164 A CB -0.648 18.378 19.000 0.042 0.000 0.812 164 A HN 0.356 nan 8.150 nan 0.000 0.446 165 A N -0.165 122.377 122.820 -0.464 0.000 1.929 165 A HA -0.060 4.273 4.320 0.023 0.000 0.216 165 A C 2.235 179.481 177.584 -0.563 0.000 1.176 165 A CA 1.176 52.619 52.037 -0.991 0.000 0.628 165 A CB -0.360 18.272 19.000 -0.613 0.000 0.816 165 A HN 0.504 nan 8.150 nan 0.000 0.444 166 R N -0.494 119.833 120.500 -0.290 0.000 2.075 166 R HA -0.023 4.331 4.340 0.023 0.000 0.232 166 R C 2.462 178.672 176.300 -0.150 0.000 1.126 166 R CA 1.071 57.066 56.100 -0.176 0.000 0.963 166 R CB -0.428 29.810 30.300 -0.103 0.000 0.858 166 R HN 0.491 nan 8.270 nan 0.000 0.435 167 A N 1.288 124.022 122.820 -0.144 0.000 1.940 167 A HA -0.105 4.228 4.320 0.023 0.000 0.219 167 A C 2.168 179.698 177.584 -0.090 0.000 1.176 167 A CA 1.757 53.739 52.037 -0.093 0.000 0.631 167 A CB -0.405 18.555 19.000 -0.067 0.000 0.814 167 A HN 0.384 nan 8.150 nan 0.000 0.446 168 A N -1.145 121.588 122.820 -0.146 0.000 2.238 168 A HA 0.134 4.468 4.320 0.023 0.000 0.208 168 A C 0.861 178.400 177.584 -0.076 0.000 1.177 168 A CA 0.365 52.353 52.037 -0.082 0.000 0.804 168 A CB -0.170 18.818 19.000 -0.020 0.000 0.823 168 A HN 0.506 nan 8.150 nan 0.000 0.482 169 N N 0.508 119.143 118.700 -0.108 0.000 2.588 169 N HA 0.064 4.818 4.740 0.023 0.000 0.298 169 N C -0.751 174.726 175.510 -0.055 0.000 1.718 169 N CA -0.130 52.874 53.050 -0.077 0.000 0.888 169 N CB 0.752 39.178 38.487 -0.102 0.000 1.389 169 N HN 0.231 nan 8.380 nan 0.000 0.491 170 Q N -0.495 119.280 119.800 -0.043 0.000 2.480 170 Q HA -0.216 4.138 4.340 0.023 0.000 0.265 170 Q C 0.898 176.881 176.000 -0.028 0.000 1.072 170 Q CA 1.291 57.078 55.803 -0.027 0.000 1.018 170 Q CB -2.014 26.715 28.738 -0.015 0.000 1.433 170 Q HN 0.780 nan 8.270 nan 0.000 0.513 171 G N -2.019 106.754 108.800 -0.044 0.000 2.175 171 G HA2 -0.203 3.771 3.960 0.023 0.000 0.244 171 G HA3 -0.203 3.771 3.960 0.023 0.000 0.244 171 G C 0.288 175.166 174.900 -0.037 0.000 0.982 171 G CA 0.386 45.462 45.100 -0.039 0.000 0.641 171 G HN 1.154 nan 8.290 nan 0.000 0.527 172 A N -0.497 122.297 122.820 -0.042 0.000 2.286 172 A HA 0.841 5.175 4.320 0.023 0.000 0.286 172 A C -0.224 177.328 177.584 -0.054 0.000 1.097 172 A CA -0.214 51.806 52.037 -0.030 0.000 0.821 172 A CB 1.283 20.270 19.000 -0.020 0.000 1.076 172 A HN 1.340 nan 8.150 nan 0.000 0.490 173 L N 2.376 123.586 121.223 -0.023 0.000 2.318 173 L HA 0.520 4.874 4.340 0.023 0.000 0.277 173 L C -2.453 174.430 176.870 0.022 0.000 1.008 173 L CA -1.795 53.030 54.840 -0.025 0.000 0.846 173 L CB 1.238 43.293 42.059 -0.006 0.000 1.220 173 L HN 0.362 nan 8.230 nan 0.000 0.423 174 P HA 0.242 nan 4.420 nan 0.000 0.270 174 P C -2.468 174.966 177.300 0.222 0.000 1.242 174 P CA -0.754 62.386 63.100 0.067 0.000 0.768 174 P CB -0.002 31.578 31.700 -0.201 0.000 0.820 175 P HA 0.009 nan 4.420 nan 0.000 0.272 175 P C -0.279 177.160 177.300 0.232 0.000 1.230 175 P CA -0.054 63.164 63.100 0.197 0.000 0.788 175 P CB 0.946 32.729 31.700 0.139 0.000 0.949 176 D N 1.110 121.587 120.400 0.128 0.000 2.414 176 D HA 0.035 4.688 4.640 0.023 0.000 0.242 176 D C 0.689 176.995 176.300 0.011 0.000 1.129 176 D CA -0.053 54.000 54.000 0.088 0.000 0.885 176 D CB 0.722 41.543 40.800 0.034 0.000 1.198 176 D HN 0.285 nan 8.370 nan 0.000 0.437 177 L N 2.663 123.866 121.223 -0.033 0.000 2.667 177 L HA 0.021 4.375 4.340 0.023 0.000 0.232 177 L C 2.222 178.999 176.870 -0.156 0.000 1.138 177 L CA -0.212 54.560 54.840 -0.113 0.000 0.921 177 L CB 0.125 42.097 42.059 -0.145 0.000 1.180 177 L HN 0.281 nan 8.230 nan 0.000 0.487 178 S N 0.649 116.260 115.700 -0.148 0.000 2.400 178 S HA -0.075 4.409 4.470 0.023 0.000 0.232 178 S C 1.632 176.113 174.600 -0.198 0.000 1.025 178 S CA 1.340 59.423 58.200 -0.196 0.000 0.993 178 S CB 0.015 63.119 63.200 -0.160 0.000 0.808 178 S HN 0.416 nan 8.310 nan 0.000 0.478 179 L N -0.401 120.735 121.223 -0.144 0.000 2.966 179 L HA 0.349 4.703 4.340 0.023 0.000 0.262 179 L C 1.374 178.182 176.870 -0.103 0.000 1.165 179 L CA -0.102 54.660 54.840 -0.130 0.000 0.978 179 L CB 0.021 42.017 42.059 -0.106 0.000 1.337 179 L HN 0.129 nan 8.230 nan 0.000 0.563 180 I N 0.315 120.830 120.570 -0.092 0.000 2.229 180 I HA -0.322 3.862 4.170 0.023 0.000 0.250 180 I C 2.232 178.329 176.117 -0.033 0.000 1.096 180 I CA 1.641 62.911 61.300 -0.050 0.000 1.358 180 I CB -0.035 37.936 38.000 -0.049 0.000 1.047 180 I HN 0.018 nan 8.210 nan 0.000 0.422 181 V N -0.102 119.769 119.914 -0.071 0.000 2.427 181 V HA -0.255 3.879 4.120 0.023 0.000 0.248 181 V C 2.336 178.393 176.094 -0.061 0.000 1.051 181 V CA 1.784 64.047 62.300 -0.062 0.000 1.048 181 V CB -0.629 31.127 31.823 -0.112 0.000 0.666 181 V HN 0.398 nan 8.190 nan 0.000 0.456 182 K N -0.040 120.310 120.400 -0.082 0.000 2.361 182 K HA 0.203 4.537 4.320 0.023 0.000 0.196 182 K C 1.645 178.183 176.600 -0.103 0.000 1.039 182 K CA 0.803 57.037 56.287 -0.089 0.000 1.001 182 K CB 0.059 32.505 32.500 -0.090 0.000 0.795 182 K HN 0.409 nan 8.250 nan 0.000 0.495 183 A N 1.678 124.445 122.820 -0.088 0.000 2.359 183 A HA 0.099 4.433 4.320 0.023 0.000 0.240 183 A C -0.058 177.462 177.584 -0.107 0.000 1.306 183 A CA 0.021 52.002 52.037 -0.092 0.000 0.898 183 A CB 0.064 19.029 19.000 -0.059 0.000 0.956 183 A HN -0.010 nan 8.150 nan 0.000 0.497 184 R N -0.292 120.128 120.500 -0.133 0.000 2.584 184 R HA 0.279 4.633 4.340 0.023 0.000 0.276 184 R C -1.596 174.584 176.300 -0.200 0.000 1.046 184 R CA -0.647 55.348 56.100 -0.174 0.000 0.906 184 R CB 0.577 30.813 30.300 -0.106 0.000 1.215 184 R HN 0.487 nan 8.270 nan 0.000 0.449 185 H N -0.116 118.850 119.070 -0.173 0.000 2.848 185 H HA 0.292 4.862 4.556 0.023 0.000 0.341 185 H C 1.467 176.739 175.328 -0.094 0.000 1.060 185 H CA 2.097 58.078 56.048 -0.110 0.000 1.444 185 H CB 0.712 30.412 29.762 -0.104 0.000 1.446 185 H HN 0.939 nan 8.280 nan 0.000 0.583 186 G N 1.434 110.299 108.800 0.109 0.000 2.254 186 G HA2 -0.191 3.783 3.960 0.023 0.000 0.225 186 G HA3 -0.191 3.783 3.960 0.023 0.000 0.225 186 G C 1.048 176.030 174.900 0.137 0.000 1.003 186 G CA 0.250 45.433 45.100 0.139 0.000 0.622 186 G HN 1.296 nan 8.290 nan 0.000 0.507 187 G N -0.402 108.452 108.800 0.092 0.000 2.651 187 G HA2 -0.378 3.595 3.960 0.023 0.000 0.315 187 G HA3 -0.378 3.595 3.960 0.023 0.000 0.315 187 G C 1.585 176.514 174.900 0.048 0.000 1.258 187 G CA 2.157 47.281 45.100 0.041 0.000 1.002 187 G HN 1.437 nan 8.290 nan 0.000 0.551 188 C N 0.306 119.536 119.300 -0.116 0.000 2.413 188 C HA -0.001 4.473 4.460 0.023 0.000 0.276 188 C C 2.619 177.688 174.990 0.132 0.000 1.248 188 C CA 1.637 60.485 59.018 -0.283 0.000 1.742 188 C CB -1.415 25.635 27.740 -1.149 0.000 2.017 188 C HN 0.663 nan 8.230 nan 0.000 0.481 189 D N -0.623 119.948 120.400 0.285 0.000 2.123 189 D HA -0.166 4.488 4.640 0.023 0.000 0.196 189 D C 1.680 178.180 176.300 0.334 0.000 0.992 189 D CA 1.532 55.818 54.000 0.477 0.000 0.833 189 D CB -0.513 40.476 40.800 0.315 0.000 0.954 189 D HN 0.676 nan 8.370 nan 0.000 0.455 190 Y N 1.678 122.057 120.300 0.132 0.000 2.109 190 Y HA -0.172 4.392 4.550 0.022 0.000 0.285 190 Y C 2.208 178.156 175.900 0.079 0.000 1.131 190 Y CA 1.151 59.296 58.100 0.076 0.000 1.121 190 Y CB -0.370 38.135 38.460 0.075 0.000 0.987 190 Y HN -0.167 nan 8.280 nan 0.000 0.495 191 I N -0.034 120.493 120.570 -0.072 0.000 2.151 191 I HA -0.336 3.847 4.170 0.023 0.000 0.243 191 I C 2.439 178.505 176.117 -0.085 0.000 1.080 191 I CA 1.804 63.017 61.300 -0.145 0.000 1.339 191 I CB -1.777 36.235 38.000 0.021 0.000 1.039 191 I HN 0.331 nan 8.210 nan 0.000 0.409 192 F N 1.968 121.907 119.950 -0.019 0.000 2.075 192 F HA -0.229 4.312 4.527 0.023 0.000 0.297 192 F C 2.826 178.538 175.800 -0.147 0.000 1.113 192 F CA 2.061 60.065 58.000 0.007 0.000 1.218 192 F CB -0.303 38.807 39.000 0.183 0.000 0.984 192 F HN -0.052 nan 8.300 nan 0.000 0.472 193 S N 0.779 116.459 115.700 -0.033 0.000 2.387 193 S HA -0.228 4.256 4.470 0.023 0.000 0.230 193 S C 1.877 176.117 174.600 -0.600 0.000 1.035 193 S CA 1.490 59.429 58.200 -0.434 0.000 1.014 193 S CB -0.748 61.993 63.200 -0.765 0.000 0.836 193 S HN 0.433 nan 8.310 nan 0.000 0.466 194 L N 1.645 122.559 121.223 -0.514 0.000 2.017 194 L HA -0.006 4.348 4.340 0.023 0.000 0.208 194 L C 1.981 178.683 176.870 -0.280 0.000 1.073 194 L CA 1.626 56.231 54.840 -0.392 0.000 0.745 194 L CB -0.480 41.272 42.059 -0.511 0.000 0.894 194 L HN 0.271 nan 8.230 nan 0.000 0.432 195 L N -0.871 120.204 121.223 -0.247 0.000 2.131 195 L HA -0.151 4.203 4.340 0.023 0.000 0.210 195 L C 1.935 178.712 176.870 -0.155 0.000 1.092 195 L CA 1.647 56.404 54.840 -0.138 0.000 0.759 195 L CB -0.902 41.037 42.059 -0.201 0.000 0.903 195 L HN 0.540 nan 8.230 nan 0.000 0.435 196 T N -4.976 109.384 114.554 -0.323 0.000 3.092 196 T HA 0.171 4.535 4.350 0.023 0.000 0.258 196 T C 1.237 175.898 174.700 -0.065 0.000 1.031 196 T CA 0.320 62.262 62.100 -0.263 0.000 0.925 196 T CB 0.462 69.022 68.868 -0.514 0.000 1.036 196 T HN 0.244 nan 8.240 nan 0.000 0.544 197 G N 0.222 109.010 108.800 -0.020 0.000 3.605 197 G HA2 0.304 4.277 3.960 0.023 0.000 0.277 197 G HA3 0.304 4.277 3.960 0.023 0.000 0.277 197 G C -0.521 174.420 174.900 0.068 0.000 1.093 197 G CA -0.560 44.632 45.100 0.152 0.000 0.821 197 G HN 0.511 nan 8.290 nan 0.000 0.532 198 Y N 1.652 121.981 120.300 0.048 0.000 2.436 198 Y HA 0.333 4.896 4.550 0.023 0.000 0.343 198 Y C -1.790 174.165 175.900 0.091 0.000 1.008 198 Y CA -1.873 56.262 58.100 0.058 0.000 1.241 198 Y CB 1.077 39.537 38.460 0.000 0.000 1.153 198 Y HN 0.057 nan 8.280 nan 0.000 0.521 199 P HA 0.107 nan 4.420 nan 0.000 0.278 199 P C 0.200 177.611 177.300 0.186 0.000 1.238 199 P CA -0.404 62.817 63.100 0.203 0.000 0.794 199 P CB 1.055 32.876 31.700 0.202 0.000 0.955 200 D N 0.735 121.214 120.400 0.132 0.000 2.182 200 D HA -0.110 4.544 4.640 0.023 0.000 0.201 200 D C -0.022 176.333 176.300 0.091 0.000 0.986 200 D CA 1.546 55.612 54.000 0.110 0.000 0.847 200 D CB 0.434 41.284 40.800 0.082 0.000 0.942 200 D HN 0.557 nan 8.370 nan 0.000 0.467 201 E N 0.023 120.267 120.200 0.072 0.000 2.308 201 E HA 0.267 4.631 4.350 0.023 0.000 0.275 201 E C -2.452 174.137 176.600 -0.019 0.000 0.890 201 E CA -1.646 54.774 56.400 0.033 0.000 0.754 201 E CB 2.986 32.693 29.700 0.012 0.000 1.207 201 E HN -0.077 nan 8.360 nan 0.000 0.426 202 P HA 0.124 nan 4.420 nan 0.000 0.272 202 P C -2.413 174.692 177.300 -0.325 0.000 1.223 202 P CA -1.059 61.827 63.100 -0.357 0.000 0.784 202 P CB -0.243 31.267 31.700 -0.316 0.000 0.923 203 P HA 0.035 nan 4.420 nan 0.000 0.267 203 P C -0.179 177.018 177.300 -0.172 0.000 1.200 203 P CA -0.031 62.925 63.100 -0.241 0.000 0.772 203 P CB 0.251 31.811 31.700 -0.232 0.000 0.855 204 A N 2.156 124.917 122.820 -0.099 0.000 2.584 204 A HA 0.347 4.680 4.320 0.023 0.000 0.239 204 A C 1.555 179.103 177.584 -0.059 0.000 1.043 204 A CA 0.928 52.926 52.037 -0.066 0.000 0.756 204 A CB -1.384 17.591 19.000 -0.041 0.000 0.963 204 A HN 0.974 nan 8.150 nan 0.000 0.511 205 G N 1.057 109.828 108.800 -0.047 0.000 2.258 205 G HA2 -0.191 3.783 3.960 0.023 0.000 0.233 205 G HA3 -0.191 3.783 3.960 0.023 0.000 0.233 205 G C 0.297 175.177 174.900 -0.032 0.000 1.006 205 G CA 0.012 45.093 45.100 -0.033 0.000 0.620 205 G HN 1.534 nan 8.290 nan 0.000 0.511 206 V N 2.221 122.100 119.914 -0.059 0.000 2.446 206 V HA 0.511 4.645 4.120 0.023 0.000 0.276 206 V C 1.029 177.112 176.094 -0.018 0.000 1.030 206 V CA 0.431 62.704 62.300 -0.045 0.000 1.033 206 V CB 0.969 32.719 31.823 -0.121 0.000 0.993 206 V HN 1.168 nan 8.190 nan 0.000 0.477 207 A N 6.839 129.666 122.820 0.011 0.000 2.506 207 A HA 0.544 4.878 4.320 0.023 0.000 0.320 207 A C -0.471 177.139 177.584 0.043 0.000 1.424 207 A CA -0.343 51.707 52.037 0.020 0.000 1.044 207 A CB -0.178 18.833 19.000 0.019 0.000 1.140 207 A HN 0.713 nan 8.150 nan 0.000 0.538 208 L N 4.770 126.023 121.223 0.050 0.000 2.281 208 L HA 0.442 4.796 4.340 0.023 0.000 0.285 208 L C -2.022 174.886 176.870 0.063 0.000 1.074 208 L CA -1.476 53.412 54.840 0.079 0.000 0.817 208 L CB 0.486 42.604 42.059 0.098 0.000 1.168 208 L HN 0.425 nan 8.230 nan 0.000 0.434 209 P HA 0.156 nan 4.420 nan 0.000 0.268 209 P C -2.544 174.784 177.300 0.046 0.000 1.208 209 P CA -0.746 62.385 63.100 0.050 0.000 0.777 209 P CB -0.180 31.552 31.700 0.054 0.000 0.875 210 P HA 0.113 nan 4.420 nan 0.000 0.268 210 P C 0.912 178.229 177.300 0.029 0.000 1.204 210 P CA 1.034 64.151 63.100 0.029 0.000 0.768 210 P CB 0.255 31.967 31.700 0.021 0.000 0.842 211 G N 1.503 110.320 108.800 0.028 0.000 2.176 211 G HA2 -0.226 3.748 3.960 0.023 0.000 0.253 211 G HA3 -0.226 3.748 3.960 0.023 0.000 0.253 211 G C 0.445 175.364 174.900 0.032 0.000 0.979 211 G CA 0.111 45.225 45.100 0.024 0.000 0.641 211 G HN 0.576 nan 8.290 nan 0.000 0.530 212 S N 0.364 116.093 115.700 0.048 0.000 2.722 212 S HA 0.740 5.224 4.470 0.023 0.000 0.292 212 S C 0.024 174.678 174.600 0.090 0.000 1.135 212 S CA -0.693 57.545 58.200 0.064 0.000 1.003 212 S CB 1.315 64.563 63.200 0.079 0.000 1.067 212 S HN 0.451 nan 8.310 nan 0.000 0.546 213 N N -0.097 118.672 118.700 0.115 0.000 2.357 213 N HA 0.304 5.057 4.740 0.023 0.000 0.284 213 N C -1.813 173.828 175.510 0.217 0.000 1.236 213 N CA -0.452 52.707 53.050 0.182 0.000 0.774 213 N CB 1.989 40.608 38.487 0.220 0.000 1.534 213 N HN 0.604 nan 8.380 nan 0.000 0.478 214 Y N 1.188 121.573 120.300 0.141 0.000 2.342 214 Y HA 0.389 4.953 4.550 0.023 0.000 0.334 214 Y C -0.599 175.324 175.900 0.039 0.000 1.067 214 Y CA -0.273 57.883 58.100 0.092 0.000 1.128 214 Y CB 0.865 39.368 38.460 0.073 0.000 1.200 214 Y HN 0.432 nan 8.280 nan 0.000 0.464 215 N N 7.472 125.710 118.700 -0.770 0.000 2.503 215 N HA 0.214 4.968 4.740 0.023 0.000 0.287 215 N C -2.577 172.478 175.510 -0.758 0.000 1.096 215 N CA -1.669 50.992 53.050 -0.647 0.000 0.936 215 N CB 2.678 40.792 38.487 -0.621 0.000 1.570 215 N HN 0.377 nan 8.380 nan 0.000 0.504 216 P HA -0.075 nan 4.420 nan 0.000 0.221 216 P C 0.751 177.825 177.300 -0.377 0.000 1.150 216 P CA 1.117 63.922 63.100 -0.492 0.000 0.800 216 P CB 0.193 31.662 31.700 -0.385 0.000 0.787 217 Y N -1.690 118.579 120.300 -0.052 0.000 2.516 217 Y HA 0.097 4.661 4.550 0.023 0.000 0.291 217 Y C 1.419 177.458 175.900 0.232 0.000 1.131 217 Y CA -0.163 57.989 58.100 0.086 0.000 1.281 217 Y CB -0.575 37.915 38.460 0.050 0.000 1.013 217 Y HN -0.141 nan 8.280 nan 0.000 0.554 218 F N 2.634 122.635 119.950 0.085 0.000 2.410 218 F HA 0.395 4.936 4.527 0.023 0.000 0.348 218 F C -2.469 173.351 175.800 0.033 0.000 1.106 218 F CA -4.031 54.033 58.000 0.107 0.000 1.163 218 F CB 0.738 39.742 39.000 0.007 0.000 1.129 218 F HN -0.258 nan 8.300 nan 0.000 0.516 219 P HA 0.193 nan 4.420 nan 0.000 0.262 219 P C 0.323 177.444 177.300 -0.299 0.000 1.199 219 P CA 1.390 64.275 63.100 -0.358 0.000 0.763 219 P CB 0.510 31.956 31.700 -0.424 0.000 0.790 220 G N 3.252 111.988 108.800 -0.107 0.000 2.199 220 G HA2 -0.203 3.771 3.960 0.023 0.000 0.254 220 G HA3 -0.203 3.771 3.960 0.023 0.000 0.254 220 G C 1.073 176.013 174.900 0.067 0.000 0.982 220 G CA 0.319 45.409 45.100 -0.016 0.000 0.632 220 G HN 0.946 nan 8.290 nan 0.000 0.529 221 G N -0.861 107.964 108.800 0.041 0.000 2.382 221 G HA2 -0.132 3.842 3.960 0.023 0.000 0.259 221 G HA3 -0.132 3.842 3.960 0.023 0.000 0.259 221 G C 0.770 175.672 174.900 0.004 0.000 1.009 221 G CA 1.732 46.777 45.100 -0.092 0.000 0.625 221 G HN 2.256 nan 8.290 nan 0.000 0.541 222 S N 0.485 116.303 115.700 0.198 0.000 2.404 222 S HA 0.678 5.162 4.470 0.023 0.000 0.309 222 S C -0.060 174.657 174.600 0.195 0.000 1.076 222 S CA -0.534 57.780 58.200 0.190 0.000 1.095 222 S CB 0.236 63.541 63.200 0.175 0.000 0.972 222 S HN 0.692 nan 8.310 nan 0.000 0.484 223 I N 4.588 125.149 120.570 -0.014 0.000 2.493 223 I HA 0.581 4.765 4.170 0.023 0.000 0.298 223 I C 0.868 176.910 176.117 -0.124 0.000 0.998 223 I CA -0.693 60.412 61.300 -0.325 0.000 1.137 223 I CB 1.730 39.294 38.000 -0.726 0.000 1.310 223 I HN 0.691 nan 8.210 nan 0.000 0.445 224 A N 7.397 130.141 122.820 -0.127 0.000 2.206 224 A HA 0.087 4.420 4.320 0.023 0.000 0.211 224 A C 0.851 178.414 177.584 -0.034 0.000 1.158 224 A CA 0.369 52.380 52.037 -0.043 0.000 0.761 224 A CB -0.221 18.765 19.000 -0.023 0.000 0.801 224 A HN 0.730 nan 8.150 nan 0.000 0.473 225 M N 0.734 120.310 119.600 -0.040 0.000 2.180 225 M HA 0.612 5.106 4.480 0.023 0.000 0.350 225 M C -0.161 176.158 176.300 0.032 0.000 1.125 225 M CA -0.474 54.827 55.300 0.002 0.000 1.031 225 M CB 1.196 33.818 32.600 0.037 0.000 1.623 225 M HN 0.214 nan 8.290 nan 0.000 0.451 226 A N 4.772 127.547 122.820 -0.075 0.000 2.272 226 A HA 0.460 4.794 4.320 0.023 0.000 0.275 226 A C -0.192 177.039 177.584 -0.590 0.000 1.096 226 A CA -0.701 51.194 52.037 -0.236 0.000 0.822 226 A CB 0.460 19.386 19.000 -0.123 0.000 1.088 226 A HN 0.967 nan 8.150 nan 0.000 0.495 227 R N -0.066 119.801 120.500 -1.056 0.000 2.522 227 R HA 0.204 4.557 4.340 0.023 0.000 0.284 227 R C 0.476 176.449 176.300 -0.545 0.000 1.032 227 R CA 0.789 56.217 56.100 -1.119 0.000 1.049 227 R CB 0.266 30.016 30.300 -0.917 0.000 0.956 227 R HN 0.805 nan 8.270 nan 0.000 0.422 228 V N 2.598 122.225 119.914 -0.479 0.000 3.548 228 V HA 0.269 4.403 4.120 0.023 0.000 0.279 228 V C 0.314 176.192 176.094 -0.360 0.000 1.446 228 V CA -0.180 61.965 62.300 -0.259 0.000 1.023 228 V CB 0.120 31.879 31.823 -0.106 0.000 0.820 228 V HN 0.487 nan 8.190 nan 0.000 0.438 229 L N 1.822 122.702 121.223 -0.571 0.000 2.275 229 L HA 0.647 5.001 4.340 0.023 0.000 0.288 229 L C -0.949 175.461 176.870 -0.765 0.000 1.046 229 L CA -0.122 54.449 54.840 -0.448 0.000 0.805 229 L CB 1.157 43.046 42.059 -0.283 0.000 1.193 229 L HN 0.167 nan 8.230 nan 0.000 0.426 230 F N 0.348 120.257 119.950 -0.069 0.000 2.588 230 F HA 0.286 4.827 4.527 0.022 0.000 0.310 230 F C 0.190 175.954 175.800 -0.061 0.000 1.082 230 F CA -1.173 56.791 58.000 -0.060 0.000 0.929 230 F CB 1.575 40.539 39.000 -0.061 0.000 1.254 230 F HN 0.394 nan 8.300 nan 0.000 0.455 231 D N 2.631 123.110 120.400 0.133 0.000 2.533 231 D HA -0.051 4.602 4.640 0.023 0.000 0.236 231 D C 0.128 176.442 176.300 0.025 0.000 1.137 231 D CA 1.291 55.321 54.000 0.050 0.000 0.867 231 D CB 0.410 41.237 40.800 0.046 0.000 1.170 231 D HN 0.590 nan 8.370 nan 0.000 0.474 232 D N 1.024 121.409 120.400 -0.026 0.000 2.911 232 D HA -0.238 4.416 4.640 0.023 0.000 0.227 232 D C 1.444 177.710 176.300 -0.056 0.000 1.164 232 D CA 0.615 54.582 54.000 -0.055 0.000 0.782 232 D CB -1.064 39.717 40.800 -0.032 0.000 1.094 232 D HN 0.634 nan 8.370 nan 0.000 0.425 233 M N -2.637 116.935 119.600 -0.046 0.000 2.618 233 M HA 0.161 4.655 4.480 0.023 0.000 0.240 233 M C 0.132 176.386 176.300 -0.078 0.000 1.123 233 M CA 0.515 55.796 55.300 -0.032 0.000 1.060 233 M CB 0.694 33.311 32.600 0.029 0.000 1.535 233 M HN -0.146 nan 8.290 nan 0.000 0.507 234 V N 0.967 120.791 119.914 -0.149 0.000 2.789 234 V HA 0.327 4.460 4.120 0.023 0.000 0.311 234 V C -1.016 174.934 176.094 -0.240 0.000 1.073 234 V CA -0.697 61.484 62.300 -0.198 0.000 0.921 234 V CB 2.182 33.831 31.823 -0.290 0.000 1.009 234 V HN 0.281 nan 8.190 nan 0.000 0.426 235 E N 3.087 123.204 120.200 -0.139 0.000 2.070 235 E HA 0.331 4.695 4.350 0.023 0.000 0.261 235 E C -1.084 175.525 176.600 0.014 0.000 0.926 235 E CA -0.466 55.889 56.400 -0.074 0.000 0.760 235 E CB 0.495 30.181 29.700 -0.022 0.000 1.133 235 E HN 0.668 nan 8.360 nan 0.000 0.420 236 Y N 2.619 122.925 120.300 0.010 0.000 2.721 236 Y HA -0.126 4.438 4.550 0.022 0.000 0.329 236 Y C 1.727 177.632 175.900 0.008 0.000 1.211 236 Y CA 0.019 58.125 58.100 0.011 0.000 1.512 236 Y CB 0.677 39.144 38.460 0.012 0.000 1.249 236 Y HN 0.678 nan 8.280 nan 0.000 0.549 237 E N 2.353 122.674 120.200 0.203 0.000 2.209 237 E HA -0.264 4.100 4.350 0.023 0.000 0.196 237 E C 1.049 177.684 176.600 0.058 0.000 0.993 237 E CA 1.508 57.965 56.400 0.096 0.000 0.819 237 E CB 0.067 29.806 29.700 0.065 0.000 0.745 237 E HN 0.835 nan 8.360 nan 0.000 0.477 238 D N -1.500 118.928 120.400 0.046 0.000 2.325 238 D HA 0.046 4.700 4.640 0.023 0.000 0.225 238 D C 1.201 177.524 176.300 0.038 0.000 1.096 238 D CA 0.721 54.728 54.000 0.011 0.000 0.844 238 D CB 0.339 41.112 40.800 -0.043 0.000 0.925 238 D HN 0.311 nan 8.370 nan 0.000 0.513 239 G N 0.166 109.017 108.800 0.084 0.000 2.205 239 G HA2 -0.294 3.680 3.960 0.023 0.000 0.261 239 G HA3 -0.294 3.680 3.960 0.023 0.000 0.261 239 G C 0.521 175.487 174.900 0.111 0.000 0.980 239 G CA 0.451 45.601 45.100 0.084 0.000 0.632 239 G HN 0.462 nan 8.290 nan 0.000 0.533 240 T N 3.156 117.798 114.554 0.147 0.000 2.934 240 T HA 0.407 4.771 4.350 0.023 0.000 0.306 240 T C -2.027 172.829 174.700 0.260 0.000 1.042 240 T CA 0.067 62.273 62.100 0.177 0.000 1.145 240 T CB 1.087 70.023 68.868 0.114 0.000 0.982 240 T HN 0.123 nan 8.240 nan 0.000 0.544 241 P HA 0.225 nan 4.420 nan 0.000 0.264 241 P C -0.566 176.807 177.300 0.120 0.000 1.229 241 P CA -0.219 62.944 63.100 0.106 0.000 0.780 241 P CB 0.198 31.942 31.700 0.072 0.000 0.808 242 A N 3.443 126.262 122.820 -0.003 0.000 3.051 242 A HA 0.222 4.556 4.320 0.023 0.000 0.257 242 A C 0.953 178.495 177.584 -0.070 0.000 1.785 242 A CA -0.121 51.818 52.037 -0.163 0.000 1.420 242 A CB -1.272 17.429 19.000 -0.497 0.000 1.063 242 A HN 0.526 nan 8.150 nan 0.000 0.630 243 T N -2.286 112.278 114.554 0.017 0.000 2.813 243 T HA 0.258 4.622 4.350 0.023 0.000 0.297 243 T C 1.594 176.298 174.700 0.006 0.000 1.036 243 T CA 0.299 62.409 62.100 0.016 0.000 1.044 243 T CB 0.780 69.670 68.868 0.037 0.000 0.993 243 T HN 0.780 nan 8.240 nan 0.000 0.535 244 T N -0.987 113.558 114.554 -0.015 0.000 2.746 244 T HA -0.188 4.176 4.350 0.023 0.000 0.267 244 T C 2.205 176.869 174.700 -0.060 0.000 1.039 244 T CA 1.648 63.711 62.100 -0.062 0.000 1.142 244 T CB -1.182 67.621 68.868 -0.107 0.000 0.866 244 T HN 0.818 nan 8.240 nan 0.000 0.444 245 S N 0.894 116.582 115.700 -0.020 0.000 2.423 245 S HA -0.133 4.350 4.470 0.023 0.000 0.231 245 S C 2.252 176.955 174.600 0.172 0.000 1.014 245 S CA 1.159 59.385 58.200 0.043 0.000 0.965 245 S CB -0.588 62.679 63.200 0.111 0.000 0.785 245 S HN 0.590 nan 8.310 nan 0.000 0.495 246 Q N 1.247 121.123 119.800 0.126 0.000 2.083 246 Q HA 0.153 4.507 4.340 0.023 0.000 0.198 246 Q C 2.122 178.258 176.000 0.227 0.000 0.969 246 Q CA 1.622 57.526 55.803 0.168 0.000 0.838 246 Q CB -0.508 28.338 28.738 0.180 0.000 0.900 246 Q HN 0.656 nan 8.270 nan 0.000 0.436 247 M N -0.579 119.133 119.600 0.186 0.000 2.175 247 M HA -0.066 4.428 4.480 0.023 0.000 0.264 247 M C 2.152 178.554 176.300 0.170 0.000 1.063 247 M CA 1.370 56.790 55.300 0.199 0.000 1.119 247 M CB -0.310 32.325 32.600 0.059 0.000 1.377 247 M HN 0.358 nan 8.290 nan 0.000 0.415 248 A N 0.392 123.275 122.820 0.105 0.000 1.898 248 A HA -0.170 4.163 4.320 0.023 0.000 0.216 248 A C 2.240 180.065 177.584 0.402 0.000 1.181 248 A CA 1.559 53.645 52.037 0.083 0.000 0.620 248 A CB -0.611 18.184 19.000 -0.343 0.000 0.819 248 A HN 0.310 nan 8.150 nan 0.000 0.442 249 K N -0.058 120.657 120.400 0.525 0.000 2.103 249 K HA -0.200 4.134 4.320 0.023 0.000 0.207 249 K C 1.121 177.959 176.600 0.396 0.000 1.048 249 K CA 1.922 58.478 56.287 0.448 0.000 0.930 249 K CB -0.368 32.208 32.500 0.127 0.000 0.716 249 K HN 0.442 nan 8.250 nan 0.000 0.444 250 D N 0.319 120.889 120.400 0.283 0.000 2.091 250 D HA -0.120 4.534 4.640 0.023 0.000 0.199 250 D C 2.038 178.482 176.300 0.240 0.000 0.980 250 D CA 1.580 55.710 54.000 0.217 0.000 0.831 250 D CB -0.330 40.563 40.800 0.156 0.000 0.987 250 D HN 0.172 nan 8.370 nan 0.000 0.460 251 V N -0.001 120.062 119.914 0.249 0.000 2.343 251 V HA -0.211 3.923 4.120 0.023 0.000 0.247 251 V C 2.343 178.592 176.094 0.258 0.000 1.051 251 V CA 1.906 64.376 62.300 0.282 0.000 1.036 251 V CB -1.555 30.407 31.823 0.232 0.000 0.654 251 V HN 0.048 nan 8.190 nan 0.000 0.451 252 T N 0.533 115.224 114.554 0.228 0.000 2.720 252 T HA -0.186 4.177 4.350 0.023 0.000 0.268 252 T C 1.976 176.675 174.700 -0.002 0.000 1.037 252 T CA 2.376 64.554 62.100 0.129 0.000 1.144 252 T CB -0.591 68.436 68.868 0.264 0.000 0.864 252 T HN 0.667 nan 8.240 nan 0.000 0.444 253 T N 1.735 116.349 114.554 0.100 0.000 2.746 253 T HA -0.042 4.322 4.350 0.023 0.000 0.267 253 T C 1.545 176.115 174.700 -0.218 0.000 1.039 253 T CA 0.969 63.031 62.100 -0.063 0.000 1.142 253 T CB -0.459 68.473 68.868 0.107 0.000 0.866 253 T HN 0.404 nan 8.240 nan 0.000 0.444 254 F N 1.814 121.681 119.950 -0.139 0.000 2.134 254 F HA 0.053 4.592 4.527 0.022 0.000 0.299 254 F C 1.806 177.577 175.800 -0.048 0.000 1.097 254 F CA 0.977 58.925 58.000 -0.086 0.000 1.264 254 F CB -0.535 38.478 39.000 0.022 0.000 1.001 254 F HN 0.050 nan 8.300 nan 0.000 0.479 255 L N 0.051 121.110 121.223 -0.275 0.000 2.201 255 L HA -0.193 4.161 4.340 0.023 0.000 0.212 255 L C 2.257 178.911 176.870 -0.360 0.000 1.105 255 L CA 1.547 56.161 54.840 -0.377 0.000 0.775 255 L CB -0.922 41.036 42.059 -0.168 0.000 0.913 255 L HN 0.315 nan 8.230 nan 0.000 0.440 256 N N -0.439 118.052 118.700 -0.349 0.000 2.188 256 N HA -0.250 4.504 4.740 0.023 0.000 0.184 256 N C 1.906 177.209 175.510 -0.346 0.000 1.018 256 N CA 0.991 53.846 53.050 -0.326 0.000 0.858 256 N CB -0.107 38.160 38.487 -0.367 0.000 0.989 256 N HN 0.355 nan 8.380 nan 0.000 0.426 257 W N 1.195 122.032 121.300 -0.771 0.000 2.388 257 W HA -0.090 4.583 4.660 0.022 0.000 0.294 257 W C 2.116 178.414 176.519 -0.370 0.000 1.212 257 W CA 0.601 57.570 57.345 -0.628 0.000 1.271 257 W CB -0.603 28.375 29.460 -0.803 0.000 1.126 257 W HN 0.077 nan 8.180 nan 0.000 0.535 258 C N 0.704 119.604 119.300 -0.667 0.000 2.413 258 C HA -0.122 4.352 4.460 0.023 0.000 0.276 258 C C 3.058 177.681 174.990 -0.612 0.000 1.248 258 C CA 1.867 60.407 59.018 -0.796 0.000 1.742 258 C CB -1.665 25.687 27.740 -0.646 0.000 2.017 258 C HN 0.502 nan 8.230 nan 0.000 0.481 259 A N -0.219 122.343 122.820 -0.431 0.000 1.970 259 A HA -0.029 4.305 4.320 0.023 0.000 0.216 259 A C 1.141 178.573 177.584 -0.253 0.000 1.170 259 A CA 0.978 52.840 52.037 -0.292 0.000 0.645 259 A CB -0.200 18.674 19.000 -0.210 0.000 0.816 259 A HN 0.742 nan 8.150 nan 0.000 0.447 260 E N -0.197 119.857 120.200 -0.244 0.000 3.568 260 E HA 0.133 4.497 4.350 0.023 0.000 0.213 260 E C -2.170 174.347 176.600 -0.139 0.000 1.197 260 E CA -1.684 54.643 56.400 -0.122 0.000 1.126 260 E CB 0.914 30.630 29.700 0.027 0.000 1.285 260 E HN 0.377 nan 8.360 nan 0.000 0.418 261 P HA -0.215 nan 4.420 nan 0.000 0.225 261 P C 1.099 178.398 177.300 -0.001 0.000 1.148 261 P CA 1.204 64.031 63.100 -0.455 0.000 0.779 261 P CB 0.361 31.696 31.700 -0.608 0.000 0.780 262 E N -0.355 119.847 120.200 0.003 0.000 2.478 262 E HA -0.165 4.199 4.350 0.023 0.000 0.194 262 E C 1.787 178.423 176.600 0.059 0.000 1.045 262 E CA 0.160 56.587 56.400 0.044 0.000 0.868 262 E CB -1.359 28.338 29.700 -0.005 0.000 0.885 262 E HN 0.357 nan 8.360 nan 0.000 0.505 263 H N 2.330 121.377 119.070 -0.039 0.000 2.266 263 H HA -0.218 4.352 4.556 0.023 0.000 0.286 263 H C 0.734 175.963 175.328 -0.165 0.000 1.102 263 H CA 2.775 58.714 56.048 -0.182 0.000 1.182 263 H CB 0.082 29.539 29.762 -0.508 0.000 1.345 263 H HN 0.169 nan 8.280 nan 0.000 0.485 264 D N -0.031 120.365 120.400 -0.007 0.000 2.097 264 D HA -0.138 4.516 4.640 0.023 0.000 0.195 264 D C 2.314 178.599 176.300 -0.025 0.000 0.989 264 D CA 1.449 55.449 54.000 -0.000 0.000 0.827 264 D CB -0.471 40.463 40.800 0.224 0.000 0.966 264 D HN 0.467 nan 8.370 nan 0.000 0.456 265 E N 0.950 121.164 120.200 0.024 0.000 2.106 265 E HA -0.142 4.221 4.350 0.023 0.000 0.192 265 E C 2.027 178.609 176.600 -0.030 0.000 0.984 265 E CA 0.920 57.328 56.400 0.013 0.000 0.806 265 E CB -0.071 29.654 29.700 0.041 0.000 0.750 265 E HN 0.182 nan 8.360 nan 0.000 0.458 266 R N 0.496 120.957 120.500 -0.064 0.000 2.091 266 R HA -0.132 4.222 4.340 0.023 0.000 0.238 266 R C 2.006 178.243 176.300 -0.105 0.000 1.136 266 R CA 1.868 57.918 56.100 -0.083 0.000 0.959 266 R CB -0.101 30.138 30.300 -0.101 0.000 0.856 266 R HN 0.044 nan 8.270 nan 0.000 0.437 267 K N -0.138 120.161 120.400 -0.168 0.000 2.217 267 K HA -0.114 4.219 4.320 0.023 0.000 0.202 267 K C 2.272 178.842 176.600 -0.051 0.000 1.051 267 K CA 0.949 57.149 56.287 -0.145 0.000 0.952 267 K CB -0.109 32.252 32.500 -0.232 0.000 0.736 267 K HN 0.208 nan 8.250 nan 0.000 0.453 268 R N 1.243 121.722 120.500 -0.034 0.000 2.073 268 R HA -0.031 4.323 4.340 0.023 0.000 0.229 268 R C 2.207 178.510 176.300 0.006 0.000 1.120 268 R CA 0.902 57.005 56.100 0.006 0.000 0.967 268 R CB -0.115 30.191 30.300 0.009 0.000 0.862 268 R HN 0.134 nan 8.270 nan 0.000 0.436 269 L N -0.452 120.767 121.223 -0.008 0.000 2.093 269 L HA -0.067 4.286 4.340 0.023 0.000 0.208 269 L C 2.528 179.395 176.870 -0.005 0.000 1.085 269 L CA 1.325 56.162 54.840 -0.005 0.000 0.755 269 L CB -0.765 41.287 42.059 -0.011 0.000 0.904 269 L HN 0.427 nan 8.230 nan 0.000 0.435 270 G N 0.348 109.138 108.800 -0.016 0.000 2.422 270 G HA2 -0.284 3.690 3.960 0.023 0.000 0.218 270 G HA3 -0.284 3.690 3.960 0.023 0.000 0.218 270 G C 1.578 176.485 174.900 0.012 0.000 1.146 270 G CA 0.626 45.717 45.100 -0.015 0.000 0.769 270 G HN 0.210 nan 8.290 nan 0.000 0.547 271 L N 0.705 121.950 121.223 0.037 0.000 2.012 271 L HA 0.014 4.368 4.340 0.023 0.000 0.210 271 L C 2.702 179.603 176.870 0.052 0.000 1.073 271 L CA 2.042 56.929 54.840 0.079 0.000 0.748 271 L CB -0.554 41.573 42.059 0.113 0.000 0.891 271 L HN 0.188 nan 8.230 nan 0.000 0.431 272 K N -1.473 118.945 120.400 0.031 0.000 2.057 272 K HA -0.089 4.245 4.320 0.023 0.000 0.206 272 K C 1.888 178.499 176.600 0.019 0.000 1.050 272 K CA 1.757 58.056 56.287 0.021 0.000 0.935 272 K CB -0.489 32.018 32.500 0.013 0.000 0.715 272 K HN 0.346 nan 8.250 nan 0.000 0.439 273 T N 1.179 115.742 114.554 0.014 0.000 2.684 273 T HA -0.118 4.246 4.350 0.023 0.000 0.267 273 T C 2.037 176.746 174.700 0.015 0.000 1.036 273 T CA 1.273 63.379 62.100 0.010 0.000 1.148 273 T CB -0.213 68.656 68.868 0.001 0.000 0.863 273 T HN -0.055 nan 8.240 nan 0.000 0.436 274 V N 1.052 120.978 119.914 0.019 0.000 2.515 274 V HA -0.074 4.059 4.120 0.023 0.000 0.250 274 V C 2.320 178.437 176.094 0.038 0.000 1.058 274 V CA 1.205 63.519 62.300 0.024 0.000 1.064 274 V CB -0.546 31.293 31.823 0.025 0.000 0.675 274 V HN 0.481 nan 8.190 nan 0.000 0.461 275 I N -0.513 120.081 120.570 0.041 0.000 2.202 275 I HA -0.215 3.969 4.170 0.023 0.000 0.242 275 I C 2.244 178.383 176.117 0.036 0.000 1.091 275 I CA 1.676 63.001 61.300 0.041 0.000 1.368 275 I CB -0.213 37.807 38.000 0.034 0.000 1.058 275 I HN 0.224 nan 8.210 nan 0.000 0.410 276 I N 0.494 121.081 120.570 0.029 0.000 2.179 276 I HA -0.309 3.875 4.170 0.023 0.000 0.242 276 I C 2.445 178.586 176.117 0.040 0.000 1.088 276 I CA 1.529 62.845 61.300 0.027 0.000 1.357 276 I CB -0.284 37.727 38.000 0.019 0.000 1.051 276 I HN 0.185 nan 8.210 nan 0.000 0.409 277 L N -0.251 120.996 121.223 0.040 0.000 2.083 277 L HA -0.193 4.161 4.340 0.023 0.000 0.209 277 L C 2.689 179.615 176.870 0.092 0.000 1.083 277 L CA 1.097 55.968 54.840 0.052 0.000 0.752 277 L CB -0.497 41.577 42.059 0.026 0.000 0.899 277 L HN 0.174 nan 8.230 nan 0.000 0.433 278 S N -0.658 115.095 115.700 0.088 0.000 2.356 278 S HA -0.178 4.306 4.470 0.023 0.000 0.223 278 S C 2.211 176.898 174.600 0.146 0.000 1.032 278 S CA 1.624 59.905 58.200 0.136 0.000 1.005 278 S CB -0.122 63.138 63.200 0.099 0.000 0.867 278 S HN 0.376 nan 8.310 nan 0.000 0.449 279 S N 1.518 117.269 115.700 0.086 0.000 2.356 279 S HA -0.023 4.461 4.470 0.023 0.000 0.223 279 S C 1.762 176.397 174.600 0.058 0.000 1.032 279 S CA 0.808 59.040 58.200 0.053 0.000 1.005 279 S CB -0.427 62.789 63.200 0.026 0.000 0.867 279 S HN 0.199 nan 8.310 nan 0.000 0.449 280 L N 0.621 121.890 121.223 0.076 0.000 2.079 280 L HA -0.076 4.278 4.340 0.023 0.000 0.210 280 L C 2.077 179.023 176.870 0.128 0.000 1.081 280 L CA 1.634 56.523 54.840 0.081 0.000 0.752 280 L CB -1.326 40.781 42.059 0.079 0.000 0.896 280 L HN 0.374 nan 8.230 nan 0.000 0.433 281 Y N -0.180 120.137 120.300 0.028 0.000 2.114 281 Y HA -0.224 4.340 4.550 0.023 0.000 0.284 281 Y C 2.388 178.317 175.900 0.048 0.000 1.143 281 Y CA 1.564 59.684 58.100 0.034 0.000 1.135 281 Y CB -0.512 37.963 38.460 0.025 0.000 0.980 281 Y HN 0.094 nan 8.280 nan 0.000 0.499 282 L N -0.864 120.272 121.223 -0.145 0.000 2.042 282 L HA -0.247 4.107 4.340 0.023 0.000 0.210 282 L C 2.406 179.229 176.870 -0.079 0.000 1.076 282 L CA 0.867 55.587 54.840 -0.200 0.000 0.749 282 L CB -0.775 41.252 42.059 -0.053 0.000 0.893 282 L HN 0.265 nan 8.230 nan 0.000 0.432 283 L N 0.022 121.233 121.223 -0.019 0.000 2.046 283 L HA -0.193 4.161 4.340 0.023 0.000 0.208 283 L C 2.958 179.875 176.870 0.078 0.000 1.077 283 L CA 2.212 57.063 54.840 0.018 0.000 0.747 283 L CB -1.015 41.041 42.059 -0.006 0.000 0.896 283 L HN 0.411 nan 8.230 nan 0.000 0.432 284 S N -1.165 114.565 115.700 0.050 0.000 2.382 284 S HA -0.164 4.320 4.470 0.023 0.000 0.228 284 S C 2.115 176.757 174.600 0.071 0.000 1.027 284 S CA 1.162 59.410 58.200 0.079 0.000 0.991 284 S CB -0.766 62.488 63.200 0.090 0.000 0.823 284 S HN 0.411 nan 8.310 nan 0.000 0.469 285 I N -0.197 120.359 120.570 -0.024 0.000 2.163 285 I HA -0.159 4.025 4.170 0.023 0.000 0.243 285 I C 2.463 178.615 176.117 0.058 0.000 1.085 285 I CA 1.806 63.075 61.300 -0.052 0.000 1.347 285 I CB -0.375 37.511 38.000 -0.190 0.000 1.044 285 I HN 0.402 nan 8.210 nan 0.000 0.408 286 W N 0.910 122.179 121.300 -0.051 0.000 2.355 286 W HA -0.219 4.455 4.660 0.023 0.000 0.309 286 W C 2.498 179.055 176.519 0.064 0.000 1.206 286 W CA 1.545 58.890 57.345 -0.000 0.000 1.284 286 W CB -0.209 29.237 29.460 -0.024 0.000 1.145 286 W HN -0.176 nan 8.180 nan 0.000 0.502 287 V N 1.259 121.471 119.914 0.496 0.000 2.407 287 V HA -0.334 3.800 4.120 0.023 0.000 0.248 287 V C 2.586 178.876 176.094 0.327 0.000 1.055 287 V CA 2.199 64.752 62.300 0.422 0.000 1.049 287 V CB -0.977 31.006 31.823 0.267 0.000 0.662 287 V HN 0.148 nan 8.190 nan 0.000 0.455 288 K N 0.825 121.360 120.400 0.225 0.000 2.026 288 K HA -0.201 4.133 4.320 0.023 0.000 0.208 288 K C 2.179 178.905 176.600 0.209 0.000 1.048 288 K CA 1.726 58.145 56.287 0.220 0.000 0.929 288 K CB -0.241 32.311 32.500 0.087 0.000 0.713 288 K HN 0.419 nan 8.250 nan 0.000 0.439 289 K N -0.345 120.086 120.400 0.052 0.000 2.063 289 K HA -0.163 4.170 4.320 0.023 0.000 0.208 289 K C 2.156 178.761 176.600 0.009 0.000 1.048 289 K CA 1.689 57.958 56.287 -0.030 0.000 0.928 289 K CB -0.323 32.060 32.500 -0.194 0.000 0.713 289 K HN 0.142 nan 8.250 nan 0.000 0.442 290 F N 2.250 122.110 119.950 -0.149 0.000 2.102 290 F HA -0.179 4.362 4.527 0.023 0.000 0.298 290 F C 1.812 177.629 175.800 0.028 0.000 1.105 290 F CA 1.514 59.447 58.000 -0.112 0.000 1.239 290 F CB 0.073 39.046 39.000 -0.045 0.000 0.991 290 F HN -0.179 nan 8.300 nan 0.000 0.474 291 K N -1.192 119.320 120.400 0.187 0.000 2.280 291 K HA -0.195 4.139 4.320 0.023 0.000 0.202 291 K C 1.382 177.941 176.600 -0.068 0.000 1.047 291 K CA 1.445 57.764 56.287 0.052 0.000 0.942 291 K CB -0.360 32.255 32.500 0.192 0.000 0.739 291 K HN 0.396 nan 8.250 nan 0.000 0.457 292 W N 0.029 121.264 121.300 -0.108 0.000 3.114 292 W HA 0.224 4.897 4.660 0.023 0.000 0.279 292 W C 2.008 178.448 176.519 -0.132 0.000 1.277 292 W CA 0.038 57.325 57.345 -0.097 0.000 1.630 292 W CB 0.052 29.477 29.460 -0.059 0.000 1.087 292 W HN 0.007 nan 8.180 nan 0.000 0.637 293 A N 0.487 123.295 122.820 -0.021 0.000 1.948 293 A HA -0.172 4.162 4.320 0.023 0.000 0.220 293 A C 2.285 179.817 177.584 -0.088 0.000 1.177 293 A CA 2.217 54.205 52.037 -0.082 0.000 0.636 293 A CB -1.314 17.575 19.000 -0.185 0.000 0.815 293 A HN 0.302 nan 8.150 nan 0.000 0.449 294 G N -0.448 108.267 108.800 -0.142 0.000 2.408 294 G HA2 -0.104 3.869 3.960 0.023 0.000 0.217 294 G HA3 -0.104 3.869 3.960 0.023 0.000 0.217 294 G C 1.372 176.220 174.900 -0.087 0.000 1.150 294 G CA 1.063 46.086 45.100 -0.128 0.000 0.776 294 G HN 0.386 nan 8.290 nan 0.000 0.542 295 I N 0.634 121.162 120.570 -0.071 0.000 2.333 295 I HA -0.005 4.179 4.170 0.023 0.000 0.246 295 I C 2.522 178.691 176.117 0.087 0.000 1.106 295 I CA 0.895 62.186 61.300 -0.014 0.000 1.411 295 I CB -0.667 37.283 38.000 -0.083 0.000 1.082 295 I HN 0.082 nan 8.210 nan 0.000 0.420 296 K N 0.665 121.142 120.400 0.129 0.000 2.097 296 K HA -0.114 4.219 4.320 0.023 0.000 0.206 296 K C 1.770 178.405 176.600 0.059 0.000 1.049 296 K CA 1.856 58.214 56.287 0.118 0.000 0.933 296 K CB -0.553 32.010 32.500 0.106 0.000 0.717 296 K HN 0.473 nan 8.250 nan 0.000 0.442 297 T N -1.588 112.978 114.554 0.020 0.000 3.122 297 T HA 0.097 4.461 4.350 0.023 0.000 0.250 297 T C 0.806 175.497 174.700 -0.015 0.000 1.067 297 T CA -0.399 61.701 62.100 0.000 0.000 0.966 297 T CB 0.130 68.985 68.868 -0.021 0.000 1.002 297 T HN 0.047 nan 8.240 nan 0.000 0.542 298 R N 1.793 122.283 120.500 -0.018 0.000 2.640 298 R HA 0.186 4.539 4.340 0.023 0.000 0.270 298 R C -0.595 175.664 176.300 -0.069 0.000 1.024 298 R CA 0.389 56.439 56.100 -0.084 0.000 1.085 298 R CB 0.334 30.586 30.300 -0.080 0.000 0.963 298 R HN 0.297 nan 8.270 nan 0.000 0.426 299 K N 3.511 123.799 120.400 -0.187 0.000 2.427 299 K HA 0.328 4.662 4.320 0.023 0.000 0.252 299 K C -1.322 175.129 176.600 -0.249 0.000 0.931 299 K CA -0.612 55.620 56.287 -0.092 0.000 0.793 299 K CB 1.691 34.170 32.500 -0.036 0.000 1.211 299 K HN 0.294 nan 8.250 nan 0.000 0.426 300 F N 0.970 120.929 119.950 0.014 0.000 2.507 300 F HA 0.516 5.057 4.527 0.023 0.000 0.327 300 F C 0.043 175.870 175.800 0.045 0.000 1.068 300 F CA -0.933 57.082 58.000 0.026 0.000 0.965 300 F CB 1.959 40.970 39.000 0.018 0.000 1.192 300 F HN 0.170 nan 8.300 nan 0.000 0.476 301 V N 0.232 120.297 119.914 0.252 0.000 2.808 301 V HA 0.625 4.759 4.120 0.023 0.000 0.308 301 V C -1.770 174.492 176.094 0.279 0.000 1.099 301 V CA -0.874 61.546 62.300 0.200 0.000 0.920 301 V CB 1.777 33.664 31.823 0.106 0.000 1.014 301 V HN 0.617 nan 8.190 nan 0.000 0.425 302 F N 4.238 124.227 119.950 0.066 0.000 2.467 302 F HA 0.725 5.266 4.527 0.023 0.000 0.336 302 F C -0.343 175.475 175.800 0.030 0.000 1.123 302 F CA -1.093 56.936 58.000 0.048 0.000 0.964 302 F CB 1.946 40.967 39.000 0.036 0.000 1.136 302 F HN 0.660 nan 8.300 nan 0.000 0.447 303 N N 7.244 125.687 118.700 -0.428 0.000 2.623 303 N HA 0.289 5.043 4.740 0.023 0.000 0.256 303 N C -2.800 172.276 175.510 -0.724 0.000 1.045 303 N CA -1.381 51.395 53.050 -0.457 0.000 0.863 303 N CB 1.524 39.900 38.487 -0.184 0.000 1.182 303 N HN 0.299 nan 8.380 nan 0.000 0.523 304 P HA 0.085 nan 4.420 nan 0.000 0.258 304 P C -2.269 174.863 177.300 -0.280 0.000 1.172 304 P CA -0.317 62.373 63.100 -0.683 0.000 0.762 304 P CB -0.095 31.356 31.700 -0.415 0.000 0.764 305 P HA 0.120 nan 4.420 nan 0.000 0.271 305 P C -0.209 177.066 177.300 -0.042 0.000 1.216 305 P CA 0.005 63.069 63.100 -0.059 0.000 0.771 305 P CB 0.607 32.308 31.700 0.003 0.000 0.864 306 K N 3.567 123.945 120.400 -0.038 0.000 2.237 306 K HA 0.264 4.598 4.320 0.023 0.000 0.270 306 K C -1.245 175.348 176.600 -0.011 0.000 1.015 306 K CA -1.181 55.090 56.287 -0.026 0.000 0.949 306 K CB -0.219 32.265 32.500 -0.026 0.000 0.976 306 K HN 0.525 nan 8.250 nan 0.000 0.472 307 P HA 0.000 nan 4.420 nan 0.000 0.216 307 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 307 P CB 0.000 31.700 31.700 0.001 0.000 0.726