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 2fww_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.124 176.117 0.012 0.000 1.063 16 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 16 I CB 0.000 37.977 38.000 -0.037 0.000 1.214 17 V N 4.251 124.171 119.914 0.010 0.000 2.481 17 V HA 0.652 4.772 4.120 -0.000 0.000 0.286 17 V C 1.164 177.261 176.094 0.005 0.000 1.042 17 V CA 0.587 62.894 62.300 0.012 0.000 0.928 17 V CB 1.395 33.224 31.823 0.010 0.000 0.986 17 V HN 1.123 nan 8.190 nan 0.000 0.462 18 G N 3.586 112.393 108.800 0.011 0.000 2.221 18 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.265 18 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.265 18 G C 0.380 175.290 174.900 0.016 0.000 1.041 18 G CA 0.322 45.428 45.100 0.010 0.000 0.807 18 G HN 1.334 nan 8.290 nan 0.000 0.502 19 G N -1.220 107.598 108.800 0.030 0.000 3.209 19 G HA2 0.874 4.834 3.960 -0.000 0.000 0.236 19 G HA3 0.874 4.834 3.960 -0.000 0.000 0.236 19 G C -0.276 174.668 174.900 0.072 0.000 1.329 19 G CA 0.114 45.250 45.100 0.060 0.000 1.015 19 G HN 1.056 nan 8.290 nan 0.000 0.571 20 Q N -1.119 118.741 119.800 0.100 0.000 2.544 20 Q HA 0.523 4.863 4.340 -0.000 0.000 0.291 20 Q C -0.962 175.077 176.000 0.066 0.000 1.068 20 Q CA -0.861 54.991 55.803 0.082 0.000 0.785 20 Q CB 2.111 30.907 28.738 0.097 0.000 1.481 20 Q HN 0.508 nan 8.270 nan 0.000 0.430 21 E N 0.291 120.518 120.200 0.045 0.000 2.414 21 E HA 0.266 4.616 4.350 -0.000 0.000 0.263 21 E C -0.824 175.789 176.600 0.022 0.000 1.000 21 E CA -0.025 56.386 56.400 0.018 0.000 0.914 21 E CB 0.712 30.425 29.700 0.023 0.000 0.948 21 E HN 0.566 nan 8.360 nan 0.000 0.444 22 A N 5.636 128.461 122.820 0.008 0.000 2.388 22 A HA 0.363 4.683 4.320 -0.000 0.000 0.257 22 A C -2.281 175.258 177.584 -0.076 0.000 1.095 22 A CA -1.363 50.695 52.037 0.035 0.000 0.791 22 A CB 0.292 19.404 19.000 0.186 0.000 1.029 22 A HN 0.499 nan 8.150 nan 0.000 0.489 23 P HA 0.115 nan 4.420 nan 0.000 0.269 23 P C 0.828 177.995 177.300 -0.222 0.000 1.209 23 P CA -0.250 62.745 63.100 -0.176 0.000 0.776 23 P CB 0.489 32.050 31.700 -0.233 0.000 0.876 24 R N 1.988 122.411 120.500 -0.129 0.000 2.159 24 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 24 R C 1.396 177.538 176.300 -0.263 0.000 1.131 24 R CA 2.032 58.080 56.100 -0.086 0.000 0.982 24 R CB -0.356 29.980 30.300 0.059 0.000 0.868 24 R HN 0.576 nan 8.270 nan 0.000 0.453 25 S N -0.586 114.928 115.700 -0.310 0.000 2.605 25 S HA 0.162 4.631 4.470 -0.000 0.000 0.217 25 S C 0.044 174.278 174.600 -0.610 0.000 0.958 25 S CA -0.336 57.622 58.200 -0.403 0.000 0.919 25 S CB 0.266 63.313 63.200 -0.254 0.000 0.780 25 S HN 0.005 nan 8.310 nan 0.000 0.507 26 K N 0.917 120.839 120.400 -0.797 0.000 2.156 26 K HA 0.288 4.608 4.320 -0.000 0.000 0.250 26 K C -0.664 175.118 176.600 -1.363 0.000 0.955 26 K CA -0.795 54.674 56.287 -1.363 0.000 0.855 26 K CB 0.701 32.079 32.500 -1.870 0.000 1.101 26 K HN 0.519 nan 8.250 nan 0.000 0.434 27 W N 1.054 121.715 121.300 -1.066 0.000 5.721 27 W HA -0.125 4.535 4.660 0.000 0.000 0.406 27 W C -1.460 174.262 176.519 -1.328 0.000 1.576 27 W CA -0.483 55.982 57.345 -1.466 0.000 0.977 27 W CB -1.756 27.178 29.460 -0.877 0.000 2.771 27 W HN 0.515 nan 8.180 nan 0.000 1.435 28 P HA -0.172 nan 4.420 nan 0.000 0.231 28 P C 1.095 178.103 177.300 -0.488 0.000 1.158 28 P CA 2.156 64.803 63.100 -0.756 0.000 0.763 28 P CB -0.201 31.008 31.700 -0.819 0.000 0.805 29 W N -0.859 120.339 121.300 -0.170 0.000 3.211 29 W HA 0.418 5.078 4.660 -0.000 0.000 0.292 29 W C 0.583 177.102 176.519 0.000 0.000 1.268 29 W CA -0.706 56.594 57.345 -0.076 0.000 1.702 29 W CB -1.475 27.950 29.460 -0.057 0.000 1.092 29 W HN -0.193 nan 8.180 nan 0.000 0.643 30 Q N 2.237 122.025 119.800 -0.020 0.000 2.315 30 Q HA 0.297 4.637 4.340 -0.000 0.000 0.289 30 Q C -0.786 175.348 176.000 0.223 0.000 1.044 30 Q CA 0.426 56.293 55.803 0.107 0.000 0.920 30 Q CB 0.914 29.594 28.738 -0.097 0.000 1.214 30 Q HN 0.131 nan 8.270 nan 0.000 0.392 31 V N 2.935 123.016 119.914 0.278 0.000 2.962 31 V HA 0.634 4.754 4.120 -0.000 0.000 0.313 31 V C -0.952 175.343 176.094 0.335 0.000 1.099 31 V CA -0.694 61.757 62.300 0.252 0.000 0.971 31 V CB 2.447 34.357 31.823 0.145 0.000 1.028 31 V HN 0.803 nan 8.190 nan 0.000 0.430 32 S N 3.197 118.984 115.700 0.145 0.000 2.519 32 S HA 0.707 5.177 4.470 -0.000 0.000 0.309 32 S C -1.222 173.302 174.600 -0.128 0.000 1.100 32 S CA -0.477 57.748 58.200 0.041 0.000 1.059 32 S CB 0.944 63.954 63.200 -0.316 0.000 1.008 32 S HN 0.436 nan 8.310 nan 0.000 0.478 33 L N 5.178 126.189 121.223 -0.354 0.000 2.326 33 L HA 0.634 4.974 4.340 -0.000 0.000 0.278 33 L C 0.322 176.969 176.870 -0.372 0.000 1.092 33 L CA 0.157 54.719 54.840 -0.463 0.000 0.810 33 L CB 0.936 42.462 42.059 -0.889 0.000 1.153 33 L HN 0.622 nan 8.230 nan 0.000 0.439 34 R N 2.322 122.904 120.500 0.138 0.000 2.686 34 R HA 0.646 4.986 4.340 -0.000 0.000 0.286 34 R C -1.219 175.506 176.300 0.708 0.000 0.969 34 R CA -0.810 55.556 56.100 0.444 0.000 0.898 34 R CB 2.092 32.630 30.300 0.396 0.000 1.183 34 R HN 0.349 nan 8.270 nan 0.000 0.456 35 V N 2.513 122.725 119.914 0.497 0.000 2.513 35 V HA 0.253 4.373 4.120 -0.000 0.000 0.299 35 V C -0.587 175.431 176.094 -0.126 0.000 1.035 35 V CA -0.807 61.562 62.300 0.115 0.000 0.889 35 V CB 1.420 33.052 31.823 -0.319 0.000 0.988 35 V HN 0.804 nan 8.190 nan 0.000 0.440 36 H N 6.709 125.490 119.070 -0.482 0.000 3.026 36 H HA 0.284 4.840 4.556 -0.000 0.000 0.289 36 H C -0.121 174.830 175.328 -0.628 0.000 1.022 36 H CA 0.310 55.713 56.048 -1.075 0.000 1.477 36 H CB -0.085 29.094 29.762 -0.972 0.000 1.510 36 H HN 0.736 nan 8.280 nan 0.000 0.535 37 Y N 1.985 122.094 120.300 -0.319 0.000 3.042 37 Y HA -0.190 4.360 4.550 -0.000 0.000 0.350 37 Y C -0.233 175.521 175.900 -0.243 0.000 1.277 37 Y CA -0.934 57.021 58.100 -0.241 0.000 1.472 37 Y CB -0.005 38.374 38.460 -0.136 0.000 1.308 37 Y HN 0.642 nan 8.280 nan 0.000 0.659 38 W N 4.286 125.569 121.300 -0.029 0.000 2.229 38 W HA 0.195 4.855 4.660 0.000 0.000 0.475 38 W C 0.436 176.939 176.519 -0.026 0.000 0.936 38 W CA -0.299 57.033 57.345 -0.023 0.000 1.783 38 W CB -0.175 29.353 29.460 0.113 0.000 1.760 38 W HN 0.499 nan 8.180 nan 0.000 0.318 39 M N 2.394 121.852 119.600 -0.238 0.000 2.242 39 M HA 0.119 4.599 4.480 -0.000 0.000 0.344 39 M C 0.295 176.741 176.300 0.244 0.000 1.140 39 M CA -0.294 54.921 55.300 -0.142 0.000 1.160 39 M CB 0.564 32.846 32.600 -0.529 0.000 1.491 39 M HN 0.383 nan 8.290 nan 0.000 0.459 40 H N 4.143 123.338 119.070 0.207 0.000 2.646 40 H HA 0.285 4.841 4.556 -0.000 0.000 0.325 40 H C -0.394 175.023 175.328 0.148 0.000 1.075 40 H CA -0.142 55.946 56.048 0.066 0.000 1.421 40 H CB 0.486 30.162 29.762 -0.144 0.000 1.461 40 H HN 0.628 nan 8.280 nan 0.000 0.525 41 F N 0.979 120.684 119.950 -0.408 0.000 2.778 41 F HA 0.432 4.959 4.527 0.000 0.000 0.314 41 F C -0.397 175.217 175.800 -0.310 0.000 1.073 41 F CA -0.794 57.073 58.000 -0.222 0.000 1.218 41 F CB -0.008 38.922 39.000 -0.116 0.000 1.037 41 F HN 0.422 nan 8.300 nan 0.000 0.594 42 c N 0.726 118.568 118.600 -1.263 0.000 3.239 42 c HA 0.781 5.351 4.570 -0.000 0.000 0.317 42 c C 0.778 174.516 174.090 -0.587 0.000 1.310 42 c CA -0.526 55.360 56.329 -0.739 0.000 1.371 42 c CB 1.151 43.291 42.510 -0.617 0.000 1.714 42 c HN 0.720 nan 8.230 nan 0.000 0.473 43 G N 0.076 108.790 108.800 -0.144 0.000 2.531 43 G HA2 0.808 4.768 3.960 -0.000 0.000 0.281 43 G HA3 0.808 4.768 3.960 -0.000 0.000 0.281 43 G C -0.100 174.785 174.900 -0.025 0.000 1.382 43 G CA 0.238 45.374 45.100 0.061 0.000 1.045 43 G HN 1.542 nan 8.290 nan 0.000 0.533 44 G N -1.974 106.862 108.800 0.060 0.000 0.000 44 G HA2 0.605 4.565 3.960 -0.000 0.000 0.000 44 G HA3 0.605 4.565 3.960 -0.000 0.000 0.000 44 G C -0.938 174.033 174.900 0.118 0.000 0.000 44 G CA 0.418 45.548 45.100 0.051 0.000 0.000 44 G HN 1.668 nan 8.290 nan 0.000 0.000 45 S N -1.268 114.505 115.700 0.123 0.000 2.546 45 S HA 0.688 5.158 4.470 -0.000 0.000 0.274 45 S C -1.266 173.439 174.600 0.175 0.000 1.121 45 S CA -0.727 57.581 58.200 0.180 0.000 0.887 45 S CB 2.015 65.288 63.200 0.120 0.000 1.094 45 S HN 1.408 nan 8.310 nan 0.000 0.474 46 L N 3.215 124.572 121.223 0.224 0.000 2.278 46 L HA 0.534 4.874 4.340 -0.000 0.000 0.287 46 L C 0.553 177.546 176.870 0.206 0.000 1.072 46 L CA -0.274 54.692 54.840 0.209 0.000 0.819 46 L CB 0.368 42.547 42.059 0.200 0.000 1.176 46 L HN 0.852 nan 8.230 nan 0.000 0.435 47 I N 0.881 121.582 120.570 0.218 0.000 4.082 47 I HA 0.419 4.589 4.170 -0.000 0.000 0.337 47 I C -0.205 176.089 176.117 0.295 0.000 1.352 47 I CA -0.363 61.057 61.300 0.200 0.000 1.097 47 I CB 0.045 38.135 38.000 0.150 0.000 1.048 47 I HN 0.685 nan 8.210 nan 0.000 0.393 48 H N -0.008 119.192 119.070 0.217 0.000 3.094 48 H HA 0.323 4.879 4.556 0.000 0.000 0.335 48 H C -2.693 172.765 175.328 0.216 0.000 1.254 48 H CA -0.831 55.360 56.048 0.238 0.000 1.240 48 H CB 1.851 31.817 29.762 0.339 0.000 1.936 48 H HN -0.351 nan 8.280 nan 0.000 0.536 49 P HA -0.149 nan 4.420 nan 0.000 0.219 49 P C 0.511 177.842 177.300 0.050 0.000 1.144 49 P CA 1.501 64.546 63.100 -0.093 0.000 0.806 49 P CB 0.271 31.846 31.700 -0.209 0.000 0.771 50 Q N -3.900 116.071 119.800 0.285 0.000 2.189 50 Q HA 0.080 4.420 4.340 -0.000 0.000 0.223 50 Q C -0.510 175.347 176.000 -0.238 0.000 0.828 50 Q CA -0.055 55.782 55.803 0.056 0.000 0.967 50 Q CB 0.452 29.203 28.738 0.020 0.000 1.139 50 Q HN 0.264 nan 8.270 nan 0.000 0.497 51 W N 0.124 121.552 121.300 0.213 0.000 2.819 51 W HA 0.525 5.185 4.660 -0.000 0.000 0.337 51 W C -0.791 175.786 176.519 0.096 0.000 1.077 51 W CA -0.641 56.772 57.345 0.113 0.000 1.226 51 W CB 1.340 30.841 29.460 0.068 0.000 1.419 51 W HN -0.378 nan 8.180 nan 0.000 0.502 52 V N 4.140 124.229 119.914 0.292 0.000 2.555 52 V HA 0.451 4.571 4.120 -0.000 0.000 0.302 52 V C -0.834 175.373 176.094 0.188 0.000 1.038 52 V CA -1.093 61.324 62.300 0.194 0.000 0.887 52 V CB 1.550 33.437 31.823 0.107 0.000 0.991 52 V HN 0.393 nan 8.190 nan 0.000 0.434 53 L N 4.510 125.820 121.223 0.146 0.000 2.295 53 L HA 0.860 5.200 4.340 -0.000 0.000 0.285 53 L C -0.052 176.860 176.870 0.069 0.000 1.035 53 L CA 1.054 55.964 54.840 0.117 0.000 0.806 53 L CB 1.702 43.822 42.059 0.101 0.000 1.214 53 L HN 0.844 nan 8.230 nan 0.000 0.426 54 T N 2.952 117.530 114.554 0.040 0.000 2.647 54 T HA 0.806 5.156 4.350 -0.000 0.000 0.295 54 T C -1.330 173.321 174.700 -0.082 0.000 1.126 54 T CA -0.071 62.013 62.100 -0.027 0.000 1.040 54 T CB 1.180 70.013 68.868 -0.058 0.000 1.472 54 T HN 0.874 nan 8.240 nan 0.000 0.500 55 A N 0.532 123.247 122.820 -0.176 0.000 2.310 55 A HA 0.722 5.042 4.320 -0.000 0.000 0.299 55 A C 1.415 178.758 177.584 -0.402 0.000 1.147 55 A CA 0.249 52.122 52.037 -0.273 0.000 0.818 55 A CB 0.369 19.165 19.000 -0.341 0.000 1.096 55 A HN 1.142 nan 8.150 nan 0.000 0.495 56 A N 1.220 123.708 122.820 -0.553 0.000 1.972 56 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 56 A C 1.791 178.882 177.584 -0.821 0.000 1.169 56 A CA 1.753 53.316 52.037 -0.789 0.000 0.635 56 A CB -0.999 17.226 19.000 -1.291 0.000 0.810 56 A HN 1.091 nan 8.150 nan 0.000 0.446 57 H N -1.785 116.847 119.070 -0.730 0.000 2.521 57 H HA -0.090 4.466 4.556 -0.000 0.000 0.286 57 H C 1.829 177.130 175.328 -0.045 0.000 1.034 57 H CA 1.401 57.345 56.048 -0.174 0.000 1.278 57 H CB -0.717 29.091 29.762 0.076 0.000 1.386 57 H HN 0.421 nan 8.280 nan 0.000 0.567 58 c N 1.500 119.833 118.600 -0.445 0.000 2.446 58 c HA 0.089 4.659 4.570 -0.000 0.000 0.279 58 c C 1.506 175.644 174.090 0.080 0.000 1.366 58 c CA 0.462 56.703 56.329 -0.147 0.000 1.763 58 c CB -0.549 41.841 42.510 -0.200 0.000 1.929 58 c HN 0.540 nan 8.230 nan 0.000 0.509 59 V N -2.031 117.874 119.914 -0.014 0.000 3.074 59 V HA 0.488 4.608 4.120 -0.000 0.000 0.314 59 V C -0.495 175.604 176.094 0.008 0.000 1.117 59 V CA -0.989 61.325 62.300 0.023 0.000 1.014 59 V CB 0.904 32.749 31.823 0.038 0.000 1.057 59 V HN 0.111 nan 8.190 nan 0.000 0.438 60 D N 0.801 121.197 120.400 -0.006 0.000 3.139 60 D HA -0.116 4.524 4.640 -0.000 0.000 0.212 60 D C 0.857 177.167 176.300 0.017 0.000 1.084 60 D CA 0.555 54.557 54.000 0.002 0.000 0.777 60 D CB 0.652 41.448 40.800 -0.007 0.000 1.156 60 D HN 0.559 nan 8.370 nan 0.000 0.537 61 L N 4.854 126.089 121.223 0.021 0.000 2.131 61 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 61 L C 2.624 179.524 176.870 0.051 0.000 1.092 61 L CA 1.896 56.755 54.840 0.032 0.000 0.759 61 L CB -0.784 41.285 42.059 0.016 0.000 0.903 61 L HN 0.631 nan 8.230 nan 0.000 0.435 62 A N -0.420 122.423 122.820 0.039 0.000 1.978 62 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 62 A C 2.287 179.955 177.584 0.139 0.000 1.170 62 A CA 1.599 53.669 52.037 0.054 0.000 0.636 62 A CB -0.761 18.244 19.000 0.008 0.000 0.810 62 A HN 0.363 nan 8.150 nan 0.000 0.448 63 A N -1.732 121.155 122.820 0.111 0.000 2.259 63 A HA 0.474 4.794 4.320 -0.000 0.000 0.208 63 A C 0.450 178.243 177.584 0.348 0.000 1.201 63 A CA 0.240 52.374 52.037 0.162 0.000 0.824 63 A CB -0.448 18.569 19.000 0.029 0.000 0.838 63 A HN 0.635 nan 8.150 nan 0.000 0.485 64 L N -0.069 121.352 121.223 0.331 0.000 2.386 64 L HA 0.735 5.075 4.340 -0.000 0.000 0.271 64 L C -0.848 176.129 176.870 0.177 0.000 0.993 64 L CA -0.452 54.579 54.840 0.319 0.000 0.819 64 L CB 1.503 43.675 42.059 0.188 0.000 1.294 64 L HN 0.118 nan 8.230 nan 0.000 0.414 65 R N 3.235 123.808 120.500 0.120 0.000 2.799 65 R HA 0.767 5.107 4.340 -0.000 0.000 0.270 65 R C -1.640 174.625 176.300 -0.058 0.000 1.010 65 R CA -0.839 55.177 56.100 -0.139 0.000 0.916 65 R CB 2.111 32.066 30.300 -0.574 0.000 1.228 65 R HN 0.452 nan 8.270 nan 0.000 0.469 66 V N 1.532 121.385 119.914 -0.103 0.000 2.604 66 V HA 0.363 4.483 4.120 -0.000 0.000 0.305 66 V C -0.545 175.496 176.094 -0.088 0.000 1.043 66 V CA -0.801 61.456 62.300 -0.072 0.000 0.888 66 V CB 1.929 33.723 31.823 -0.048 0.000 0.995 66 V HN 0.579 nan 8.190 nan 0.000 0.429 67 Q N 3.567 123.320 119.800 -0.077 0.000 2.333 67 Q HA 0.617 4.957 4.340 -0.000 0.000 0.268 67 Q C -1.119 174.865 176.000 -0.027 0.000 1.007 67 Q CA -0.241 55.511 55.803 -0.084 0.000 0.810 67 Q CB 1.489 30.138 28.738 -0.149 0.000 1.264 67 Q HN 0.685 nan 8.270 nan 0.000 0.452 68 L N 1.926 123.149 121.223 0.001 0.000 2.479 68 L HA 0.444 4.784 4.340 -0.000 0.000 0.248 68 L C 0.421 177.350 176.870 0.099 0.000 1.205 68 L CA -1.062 53.812 54.840 0.057 0.000 0.817 68 L CB 0.212 42.300 42.059 0.048 0.000 1.162 68 L HN 0.672 nan 8.230 nan 0.000 0.486 69 R N 1.600 122.184 120.500 0.141 0.000 2.870 69 R HA -0.144 4.196 4.340 -0.000 0.000 0.283 69 R C -0.745 175.682 176.300 0.211 0.000 0.805 69 R CA 0.946 57.161 56.100 0.191 0.000 1.110 69 R CB -0.406 29.958 30.300 0.105 0.000 0.900 69 R HN 0.508 nan 8.270 nan 0.000 0.406 70 E N 2.891 123.276 120.200 0.307 0.000 2.246 70 E HA 0.078 4.428 4.350 -0.000 0.000 0.266 70 E C -0.147 176.661 176.600 0.347 0.000 0.880 70 E CA -0.795 55.743 56.400 0.230 0.000 0.762 70 E CB 1.602 31.324 29.700 0.037 0.000 1.180 70 E HN 0.569 nan 8.360 nan 0.000 0.416 71 Q N 1.057 121.002 119.800 0.241 0.000 2.084 71 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 71 Q C -0.163 175.801 176.000 -0.061 0.000 0.978 71 Q CA 1.557 57.420 55.803 0.101 0.000 0.844 71 Q CB 0.027 28.840 28.738 0.125 0.000 0.898 71 Q HN 0.485 nan 8.270 nan 0.000 0.426 72 H N -1.275 117.987 119.070 0.320 0.000 2.744 72 H HA 0.356 4.911 4.556 -0.000 0.000 0.339 72 H C -0.628 174.794 175.328 0.157 0.000 1.004 72 H CA -0.589 55.639 56.048 0.300 0.000 1.257 72 H CB 1.195 31.113 29.762 0.260 0.000 1.552 72 H HN -0.019 nan 8.280 nan 0.000 0.522 73 L N 3.784 125.021 121.223 0.023 0.000 2.525 73 L HA -0.170 4.170 4.340 -0.000 0.000 0.278 73 L C 0.286 177.054 176.870 -0.171 0.000 1.218 73 L CA 0.640 55.166 54.840 -0.523 0.000 0.878 73 L CB -0.027 41.354 42.059 -1.130 0.000 1.127 73 L HN 0.930 nan 8.230 nan 0.000 0.492 74 Y N -0.074 120.252 120.300 0.044 0.000 4.545 74 Y HA -0.397 4.153 4.550 -0.000 0.000 0.306 74 Y C 0.633 176.662 175.900 0.214 0.000 1.060 74 Y CA 1.160 59.336 58.100 0.127 0.000 1.834 74 Y CB -2.301 36.244 38.460 0.141 0.000 1.008 74 Y HN 0.547 nan 8.280 nan 0.000 0.436 80 D N 1.951 122.369 120.400 0.031 0.000 2.525 80 D HA 0.046 4.686 4.640 -0.000 0.000 0.235 80 D C 0.292 176.580 176.300 -0.021 0.000 1.137 80 D CA 1.060 55.068 54.000 0.013 0.000 0.868 80 D CB 0.543 41.392 40.800 0.082 0.000 1.180 80 D HN 0.056 nan 8.370 nan 0.000 0.465 81 Q N 1.812 121.580 119.800 -0.053 0.000 3.449 81 Q HA 0.184 4.524 4.340 -0.000 0.000 0.272 81 Q C -0.613 175.326 176.000 -0.101 0.000 0.787 81 Q CA -0.329 55.433 55.803 -0.068 0.000 0.904 81 Q CB 0.573 29.277 28.738 -0.056 0.000 1.536 81 Q HN 0.361 nan 8.270 nan 0.000 0.387 82 L N 1.405 122.536 121.223 -0.153 0.000 2.573 82 L HA 0.071 4.410 4.340 -0.000 0.000 0.290 82 L C -0.062 176.686 176.870 -0.204 0.000 1.247 82 L CA 0.675 55.375 54.840 -0.233 0.000 0.876 82 L CB 0.031 41.823 42.059 -0.444 0.000 1.123 82 L HN 0.326 nan 8.230 nan 0.000 0.505 83 L N 4.920 126.032 121.223 -0.185 0.000 2.356 83 L HA 0.481 4.821 4.340 -0.000 0.000 0.277 83 L C -2.103 174.674 176.870 -0.156 0.000 0.996 83 L CA -1.988 52.766 54.840 -0.143 0.000 0.822 83 L CB 2.081 44.081 42.059 -0.097 0.000 1.256 83 L HN 0.404 nan 8.230 nan 0.000 0.413 84 P HA 0.118 nan 4.420 nan 0.000 0.272 84 P C -0.802 176.440 177.300 -0.096 0.000 1.223 84 P CA -0.251 62.777 63.100 -0.121 0.000 0.784 84 P CB 1.808 33.448 31.700 -0.100 0.000 0.923 85 V N 1.979 121.849 119.914 -0.074 0.000 2.513 85 V HA 0.157 4.277 4.120 -0.000 0.000 0.299 85 V C 1.572 177.623 176.094 -0.072 0.000 1.035 85 V CA 0.191 62.445 62.300 -0.077 0.000 0.889 85 V CB 1.426 33.222 31.823 -0.044 0.000 0.988 85 V HN 0.770 nan 8.190 nan 0.000 0.440 86 S N 4.613 120.250 115.700 -0.105 0.000 2.475 86 S HA 0.311 4.781 4.470 -0.000 0.000 0.224 86 S C 0.735 175.294 174.600 -0.069 0.000 1.042 86 S CA -0.140 58.009 58.200 -0.084 0.000 0.935 86 S CB 0.305 63.445 63.200 -0.101 0.000 0.801 86 S HN 0.637 nan 8.310 nan 0.000 0.509 87 R N -0.046 120.394 120.500 -0.099 0.000 2.621 87 R HA 0.628 4.968 4.340 -0.000 0.000 0.284 87 R C -1.720 174.567 176.300 -0.022 0.000 0.998 87 R CA -0.407 55.664 56.100 -0.048 0.000 0.895 87 R CB 2.022 32.302 30.300 -0.034 0.000 1.195 87 R HN 0.256 nan 8.270 nan 0.000 0.450 88 I N 4.916 125.495 120.570 0.015 0.000 2.382 88 I HA 0.391 4.561 4.170 -0.000 0.000 0.285 88 I C -0.579 175.561 176.117 0.039 0.000 1.007 88 I CA -0.480 60.840 61.300 0.034 0.000 1.142 88 I CB 1.483 39.504 38.000 0.035 0.000 1.289 88 I HN 0.419 nan 8.210 nan 0.000 0.453 89 I N 7.171 127.765 120.570 0.040 0.000 2.382 89 I HA 0.382 4.552 4.170 -0.000 0.000 0.285 89 I C -0.487 175.722 176.117 0.153 0.000 1.007 89 I CA -0.761 60.538 61.300 -0.001 0.000 1.142 89 I CB 1.786 39.594 38.000 -0.319 0.000 1.289 89 I HN 0.166 nan 8.210 nan 0.000 0.453 90 V N 5.135 125.141 119.914 0.153 0.000 2.483 90 V HA 0.240 4.360 4.120 -0.000 0.000 0.295 90 V C 0.394 176.537 176.094 0.081 0.000 1.035 90 V CA -0.760 61.604 62.300 0.107 0.000 0.896 90 V CB 1.560 33.411 31.823 0.047 0.000 0.986 90 V HN 0.615 nan 8.190 nan 0.000 0.447 91 H N 8.027 126.876 119.070 -0.369 0.000 3.167 91 H HA 0.006 4.562 4.556 -0.000 0.000 0.306 91 H C -1.453 173.757 175.328 -0.196 0.000 0.965 91 H CA -0.775 54.838 56.048 -0.724 0.000 1.408 91 H CB 1.568 30.662 29.762 -1.113 0.000 1.406 91 H HN 0.414 nan 8.280 nan 0.000 0.576 92 P HA -0.112 nan 4.420 nan 0.000 0.228 92 P C 0.527 177.913 177.300 0.142 0.000 1.151 92 P CA 1.099 64.215 63.100 0.028 0.000 0.770 92 P CB 0.284 31.982 31.700 -0.004 0.000 0.786 93 Q N -1.660 118.334 119.800 0.323 0.000 2.319 93 Q HA 0.124 4.464 4.340 -0.000 0.000 0.202 93 Q C 0.315 176.405 176.000 0.150 0.000 0.896 93 Q CA -0.407 55.530 55.803 0.223 0.000 0.942 93 Q CB -0.011 28.865 28.738 0.231 0.000 1.083 93 Q HN 0.234 nan 8.270 nan 0.000 0.510 94 F N -0.287 119.679 119.950 0.026 0.000 2.399 94 F HA 0.112 4.639 4.527 0.000 0.000 0.342 94 F C 0.274 176.119 175.800 0.075 0.000 1.106 94 F CA 0.006 57.993 58.000 -0.022 0.000 1.196 94 F CB 0.597 39.542 39.000 -0.092 0.000 1.163 94 F HN -0.064 nan 8.300 nan 0.000 0.547 95 Y N 2.221 121.722 120.300 -1.331 0.000 2.689 95 Y HA 0.186 4.736 4.550 -0.000 0.000 0.265 95 Y C -0.152 174.932 175.900 -1.360 0.000 1.175 95 Y CA 0.863 58.301 58.100 -1.102 0.000 1.120 95 Y CB 0.298 38.470 38.460 -0.481 0.000 1.356 95 Y HN 0.666 nan 8.280 nan 0.000 0.505 96 T N -1.840 112.027 114.554 -1.146 0.000 2.923 96 T HA 0.624 4.974 4.350 -0.000 0.000 0.311 96 T C 0.737 175.245 174.700 -0.320 0.000 1.183 96 T CA -0.256 61.453 62.100 -0.652 0.000 1.020 96 T CB 1.487 70.127 68.868 -0.379 0.000 1.165 96 T HN 0.222 nan 8.240 nan 0.000 0.482 97 A N 1.278 124.011 122.820 -0.146 0.000 1.940 97 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 97 A C 2.147 179.313 177.584 -0.695 0.000 1.176 97 A CA 1.894 53.803 52.037 -0.214 0.000 0.631 97 A CB -1.027 17.798 19.000 -0.293 0.000 0.814 97 A HN 0.819 nan 8.150 nan 0.000 0.446 98 Q N -0.016 119.218 119.800 -0.944 0.000 2.084 98 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 98 Q C 1.895 177.613 176.000 -0.470 0.000 0.978 98 Q CA 1.676 56.835 55.803 -1.074 0.000 0.844 98 Q CB -0.473 27.778 28.738 -0.811 0.000 0.898 98 Q HN 0.769 nan 8.270 nan 0.000 0.426 99 I N -0.933 119.447 120.570 -0.318 0.000 2.493 99 I HA -0.019 4.151 4.170 -0.000 0.000 0.254 99 I C 1.114 177.166 176.117 -0.110 0.000 1.160 99 I CA 0.762 61.955 61.300 -0.178 0.000 1.445 99 I CB -0.386 37.520 38.000 -0.157 0.000 1.086 99 I HN 0.309 nan 8.210 nan 0.000 0.433 100 G N -0.314 108.435 108.800 -0.085 0.000 2.373 100 G HA2 0.185 4.145 3.960 -0.000 0.000 0.634 100 G HA3 0.185 4.145 3.960 -0.000 0.000 0.634 100 G C 0.237 175.153 174.900 0.026 0.000 1.267 100 G CA -0.429 44.668 45.100 -0.006 0.000 1.008 100 G HN 0.865 nan 8.290 nan 0.000 0.497 101 A N -1.238 121.538 122.820 -0.073 0.000 2.822 101 A HA -0.074 4.246 4.320 -0.000 0.000 0.287 101 A C 0.642 178.045 177.584 -0.302 0.000 1.479 101 A CA 2.151 53.935 52.037 -0.421 0.000 0.779 101 A CB -1.655 17.101 19.000 -0.406 0.000 1.022 101 A HN 2.337 nan 8.150 nan 0.000 0.532 102 D N 0.026 120.344 120.400 -0.136 0.000 2.608 102 D HA 0.518 5.158 4.640 -0.000 0.000 0.224 102 D C -0.158 175.958 176.300 -0.307 0.000 1.123 102 D CA 0.491 54.377 54.000 -0.189 0.000 1.030 102 D CB -0.366 40.482 40.800 0.080 0.000 1.093 102 D HN 0.668 nan 8.370 nan 0.000 0.497 103 I N 0.897 121.194 120.570 -0.455 0.000 2.827 103 I HA 0.701 4.871 4.170 -0.000 0.000 0.298 103 I C -1.716 174.250 176.117 -0.252 0.000 1.235 103 I CA -0.612 60.497 61.300 -0.317 0.000 1.021 103 I CB 1.752 39.548 38.000 -0.340 0.000 1.259 103 I HN 0.266 nan 8.210 nan 0.000 0.427 104 A N 6.622 129.432 122.820 -0.018 0.000 2.602 104 A HA 0.853 5.173 4.320 -0.000 0.000 0.290 104 A C -2.183 175.537 177.584 0.226 0.000 1.114 104 A CA -0.582 51.542 52.037 0.144 0.000 0.683 104 A CB 1.784 20.773 19.000 -0.018 0.000 1.281 104 A HN 0.610 nan 8.150 nan 0.000 0.416 105 L N 0.378 121.736 121.223 0.225 0.000 2.381 105 L HA 0.635 4.975 4.340 -0.000 0.000 0.268 105 L C -1.195 175.805 176.870 0.218 0.000 0.997 105 L CA -0.511 54.450 54.840 0.201 0.000 0.818 105 L CB 1.975 44.070 42.059 0.061 0.000 1.310 105 L HN 0.601 nan 8.230 nan 0.000 0.416 106 L N 2.446 123.812 121.223 0.239 0.000 2.349 106 L HA 0.465 4.804 4.340 -0.000 0.000 0.278 106 L C -0.418 176.391 176.870 -0.101 0.000 0.996 106 L CA -0.397 54.490 54.840 0.079 0.000 0.825 106 L CB 2.108 44.189 42.059 0.037 0.000 1.243 106 L HN 0.592 nan 8.230 nan 0.000 0.412 107 E N 4.233 124.184 120.200 -0.414 0.000 2.115 107 E HA 0.426 4.776 4.350 -0.000 0.000 0.282 107 E C -0.800 175.506 176.600 -0.490 0.000 0.987 107 E CA -0.631 55.186 56.400 -0.972 0.000 0.797 107 E CB 1.025 29.922 29.700 -1.338 0.000 1.086 107 E HN 0.478 nan 8.360 nan 0.000 0.397 108 L N 3.792 124.771 121.223 -0.407 0.000 2.473 108 L HA 0.085 4.425 4.340 -0.000 0.000 0.268 108 L C 1.472 178.215 176.870 -0.211 0.000 1.215 108 L CA 0.059 54.763 54.840 -0.228 0.000 0.823 108 L CB 0.461 42.427 42.059 -0.156 0.000 1.099 108 L HN 0.730 nan 8.230 nan 0.000 0.483 109 E N 0.061 120.178 120.200 -0.140 0.000 2.208 109 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 109 E C -0.199 176.348 176.600 -0.089 0.000 0.988 109 E CA 0.761 57.096 56.400 -0.108 0.000 0.828 109 E CB 0.352 30.003 29.700 -0.081 0.000 0.763 109 E HN 0.447 nan 8.360 nan 0.000 0.478 110 E N -0.160 119.990 120.200 -0.084 0.000 2.367 110 E HA 0.341 4.691 4.350 -0.000 0.000 0.273 110 E C -2.624 173.944 176.600 -0.053 0.000 0.903 110 E CA -2.385 53.981 56.400 -0.057 0.000 0.764 110 E CB 1.571 31.244 29.700 -0.045 0.000 1.252 110 E HN -0.146 nan 8.360 nan 0.000 0.446 111 P HA 0.089 nan 4.420 nan 0.000 0.274 111 P C -0.446 176.844 177.300 -0.017 0.000 1.231 111 P CA -0.404 62.687 63.100 -0.015 0.000 0.790 111 P CB 0.622 32.323 31.700 0.002 0.000 0.951 112 V N -0.535 119.373 119.914 -0.011 0.000 2.732 112 V HA 0.544 4.664 4.120 -0.000 0.000 0.310 112 V C -0.242 175.854 176.094 0.004 0.000 1.053 112 V CA -0.976 61.323 62.300 -0.002 0.000 0.957 112 V CB 1.506 33.335 31.823 0.011 0.000 1.018 112 V HN 0.182 nan 8.190 nan 0.000 0.452 113 K N 3.395 123.800 120.400 0.009 0.000 2.297 113 K HA 0.453 4.773 4.320 -0.000 0.000 0.286 113 K C -0.109 176.514 176.600 0.037 0.000 1.053 113 K CA -0.170 56.125 56.287 0.015 0.000 0.940 113 K CB 1.435 33.941 32.500 0.008 0.000 1.019 113 K HN 0.987 nan 8.250 nan 0.000 0.475 114 V N -0.190 119.752 119.914 0.046 0.000 2.743 114 V HA 0.732 4.852 4.120 -0.000 0.000 0.301 114 V C 0.222 176.364 176.094 0.080 0.000 1.057 114 V CA -0.485 61.869 62.300 0.090 0.000 1.006 114 V CB 1.426 33.314 31.823 0.109 0.000 1.024 114 V HN 0.888 nan 8.190 nan 0.000 0.473 115 S N 1.113 116.890 115.700 0.129 0.000 2.688 115 S HA 0.410 4.880 4.470 -0.000 0.000 0.275 115 S C 0.740 175.441 174.600 0.169 0.000 1.175 115 S CA 0.094 58.354 58.200 0.101 0.000 0.818 115 S CB 0.957 64.210 63.200 0.089 0.000 1.157 115 S HN 1.367 nan 8.310 nan 0.000 0.482 116 S N -0.580 115.183 115.700 0.105 0.000 2.500 116 S HA -0.145 4.325 4.470 -0.000 0.000 0.239 116 S C 1.159 175.866 174.600 0.178 0.000 0.989 116 S CA 1.395 59.661 58.200 0.110 0.000 0.951 116 S CB -0.710 62.518 63.200 0.046 0.000 0.759 116 S HN 0.771 nan 8.310 nan 0.000 0.523 117 H N -0.446 118.672 119.070 0.080 0.000 2.874 117 H HA 0.432 4.988 4.556 -0.000 0.000 0.264 117 H C -0.718 174.593 175.328 -0.028 0.000 1.007 117 H CA 0.527 56.574 56.048 -0.002 0.000 1.207 117 H CB 0.857 30.605 29.762 -0.023 0.000 1.487 117 H HN 0.210 nan 8.280 nan 0.000 0.505 118 V N 4.476 124.495 119.914 0.174 0.000 2.614 118 V HA 0.245 4.365 4.120 -0.000 0.000 0.281 118 V C -0.789 175.405 176.094 0.166 0.000 1.031 118 V CA -0.731 61.625 62.300 0.094 0.000 0.899 118 V CB 1.373 33.272 31.823 0.127 0.000 1.037 118 V HN 0.518 nan 8.190 nan 0.000 0.456 119 H N 1.414 120.538 119.070 0.090 0.000 2.960 119 H HA 0.583 5.139 4.556 -0.000 0.000 0.323 119 H C -0.275 175.195 175.328 0.236 0.000 1.326 119 H CA -0.257 55.871 56.048 0.132 0.000 1.124 119 H CB 1.692 31.522 29.762 0.112 0.000 1.853 119 H HN 0.485 nan 8.280 nan 0.000 0.536 120 T N -0.860 113.903 114.554 0.349 0.000 2.898 120 T HA 0.337 4.687 4.350 -0.000 0.000 0.301 120 T C 0.370 175.272 174.700 0.336 0.000 1.049 120 T CA -0.585 61.696 62.100 0.300 0.000 1.095 120 T CB 1.165 70.171 68.868 0.230 0.000 0.976 120 T HN 0.443 nan 8.240 nan 0.000 0.539 121 V N 2.035 122.028 119.914 0.131 0.000 2.617 121 V HA 0.473 4.593 4.120 -0.000 0.000 0.298 121 V C 0.298 176.331 176.094 -0.101 0.000 1.048 121 V CA -0.507 61.634 62.300 -0.265 0.000 0.964 121 V CB 1.596 32.808 31.823 -1.018 0.000 1.004 121 V HN 1.193 nan 8.190 nan 0.000 0.466 122 T N 7.707 122.211 114.554 -0.083 0.000 2.817 122 T HA 0.439 4.789 4.350 -0.000 0.000 0.293 122 T C -0.046 174.663 174.700 0.015 0.000 0.964 122 T CA -0.130 61.987 62.100 0.028 0.000 1.085 122 T CB 0.536 69.455 68.868 0.084 0.000 0.921 122 T HN 0.514 nan 8.240 nan 0.000 0.502 123 L N 5.506 126.766 121.223 0.063 0.000 2.418 123 L HA 0.410 4.750 4.340 -0.000 0.000 0.265 123 L C -1.644 175.300 176.870 0.124 0.000 1.143 123 L CA -2.099 52.791 54.840 0.084 0.000 0.809 123 L CB 0.484 42.603 42.059 0.099 0.000 1.124 123 L HN 0.393 nan 8.230 nan 0.000 0.456 124 P HA 0.317 nan 4.420 nan 0.000 0.281 124 P C -2.707 174.670 177.300 0.128 0.000 1.249 124 P CA -1.875 61.336 63.100 0.185 0.000 0.810 124 P CB 0.478 32.393 31.700 0.358 0.000 1.008 125 P HA 0.090 nan 4.420 nan 0.000 0.271 125 P C 0.834 178.158 177.300 0.040 0.000 1.218 125 P CA 0.015 63.143 63.100 0.046 0.000 0.780 125 P CB 0.192 31.894 31.700 0.003 0.000 0.901 126 A N 2.279 125.127 122.820 0.047 0.000 2.084 126 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 126 A C 1.946 179.529 177.584 -0.001 0.000 1.161 126 A CA 2.275 54.333 52.037 0.034 0.000 0.653 126 A CB -1.425 17.591 19.000 0.027 0.000 0.802 126 A HN 0.611 nan 8.150 nan 0.000 0.457 127 S N -0.748 114.938 115.700 -0.023 0.000 2.501 127 S HA 0.062 4.532 4.470 -0.000 0.000 0.220 127 S C 0.696 175.239 174.600 -0.095 0.000 0.997 127 S CA 0.408 58.579 58.200 -0.049 0.000 0.919 127 S CB -0.239 62.932 63.200 -0.047 0.000 0.778 127 S HN 0.475 nan 8.310 nan 0.000 0.523 128 E N 2.449 122.565 120.200 -0.139 0.000 2.480 128 E HA 0.125 4.475 4.350 -0.000 0.000 0.258 128 E C -0.976 175.406 176.600 -0.363 0.000 0.984 128 E CA 0.664 56.864 56.400 -0.332 0.000 0.930 128 E CB 0.161 29.577 29.700 -0.473 0.000 0.936 128 E HN 0.211 nan 8.360 nan 0.000 0.466 129 T N 6.686 121.014 114.554 -0.378 0.000 3.327 129 T HA 0.215 4.565 4.350 -0.000 0.000 0.373 129 T C -0.675 173.907 174.700 -0.196 0.000 1.589 129 T CA -0.508 61.479 62.100 -0.188 0.000 1.497 129 T CB -0.505 68.319 68.868 -0.073 0.000 1.032 129 T HN 0.326 nan 8.240 nan 0.000 0.640 130 F N 4.515 124.470 119.950 0.008 0.000 2.315 130 F HA 0.070 4.596 4.527 -0.000 0.000 0.315 130 F C -1.113 174.684 175.800 -0.004 0.000 1.173 130 F CA -1.715 56.285 58.000 0.000 0.000 0.873 130 F CB -0.671 38.326 39.000 -0.005 0.000 0.994 130 F HN 0.246 nan 8.300 nan 0.000 0.562 131 P HA 0.009 nan 4.420 nan 0.000 0.269 131 P C -2.488 174.847 177.300 0.059 0.000 1.209 131 P CA -1.343 61.787 63.100 0.050 0.000 0.776 131 P CB 0.244 31.952 31.700 0.012 0.000 0.876 132 P HA 0.007 nan 4.420 nan 0.000 0.262 132 P C 0.793 178.106 177.300 0.023 0.000 1.199 132 P CA 0.979 64.098 63.100 0.031 0.000 0.763 132 P CB -0.243 31.472 31.700 0.025 0.000 0.790 133 G N 2.699 111.511 108.800 0.019 0.000 2.198 133 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.156 133 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.156 133 G C 0.050 174.965 174.900 0.025 0.000 1.012 133 G CA -0.608 44.501 45.100 0.014 0.000 0.692 133 G HN 0.400 nan 8.290 nan 0.000 0.492 134 M N 1.200 120.825 119.600 0.042 0.000 2.146 134 M HA 0.310 4.790 4.480 -0.000 0.000 0.357 134 M C -2.458 173.876 176.300 0.056 0.000 1.261 134 M CA -1.926 53.418 55.300 0.072 0.000 1.106 134 M CB 0.662 33.348 32.600 0.144 0.000 1.612 134 M HN -0.125 nan 8.290 nan 0.000 0.470 135 P HA 0.173 nan 4.420 nan 0.000 0.271 135 P C -1.071 176.340 177.300 0.186 0.000 1.380 135 P CA -0.080 63.078 63.100 0.096 0.000 0.992 135 P CB 0.096 31.887 31.700 0.152 0.000 1.230 136 c N 3.221 121.857 118.600 0.060 0.000 2.529 136 c HA 0.631 5.201 4.570 -0.000 0.000 0.329 136 c C -0.604 173.467 174.090 -0.033 0.000 1.194 136 c CA -0.480 55.935 56.329 0.143 0.000 1.779 136 c CB 0.903 43.393 42.510 -0.033 0.000 2.322 136 c HN 0.512 nan 8.230 nan 0.000 0.500 137 W N 0.437 121.767 121.300 0.050 0.000 2.844 137 W HA 0.711 5.372 4.660 0.000 0.000 0.340 137 W C -0.469 175.872 176.519 -0.297 0.000 1.093 137 W CA -0.650 56.624 57.345 -0.118 0.000 1.212 137 W CB 1.256 30.620 29.460 -0.160 0.000 1.422 137 W HN 0.468 nan 8.180 nan 0.000 0.515 138 V N 2.862 122.717 119.914 -0.098 0.000 2.680 138 V HA 0.868 4.988 4.120 -0.000 0.000 0.309 138 V C -0.575 175.362 176.094 -0.261 0.000 1.052 138 V CA -0.477 61.733 62.300 -0.150 0.000 0.908 138 V CB 1.873 33.694 31.823 -0.002 0.000 1.001 138 V HN 0.629 nan 8.190 nan 0.000 0.431 139 T N 2.262 116.609 114.554 -0.346 0.000 2.883 139 T HA 0.998 5.348 4.350 -0.000 0.000 0.296 139 T C -0.196 174.292 174.700 -0.353 0.000 1.117 139 T CA -0.242 61.582 62.100 -0.461 0.000 1.006 139 T CB 1.749 70.100 68.868 -0.861 0.000 1.191 139 T HN 1.806 nan 8.240 nan 0.000 0.508 140 G N -0.573 107.954 108.800 -0.455 0.000 2.320 140 G HA2 0.364 4.324 3.960 -0.000 0.000 0.297 140 G HA3 0.364 4.324 3.960 -0.000 0.000 0.297 140 G C -1.612 173.006 174.900 -0.469 0.000 1.344 140 G CA -0.858 43.988 45.100 -0.424 0.000 0.851 140 G HN 0.697 nan 8.290 nan 0.000 0.567 141 W N 1.413 122.645 121.300 -0.113 0.000 2.616 141 W HA 0.469 5.129 4.660 -0.000 0.000 0.419 141 W C 0.815 177.258 176.519 -0.126 0.000 0.835 141 W CA -0.203 57.030 57.345 -0.187 0.000 2.483 141 W CB 0.954 30.139 29.460 -0.458 0.000 1.289 141 W HN 0.807 nan 8.180 nan 0.000 0.755 142 G N 0.596 109.473 108.800 0.127 0.000 2.557 142 G HA2 0.188 4.148 3.960 -0.000 0.000 0.292 142 G HA3 0.188 4.148 3.960 -0.000 0.000 0.292 142 G C -0.178 174.794 174.900 0.120 0.000 1.237 142 G CA -0.457 44.728 45.100 0.142 0.000 0.978 142 G HN -0.161 nan 8.290 nan 0.000 0.498 143 D N -0.566 119.904 120.400 0.116 0.000 2.478 143 D HA 0.038 4.678 4.640 -0.000 0.000 0.234 143 D C 1.614 177.961 176.300 0.078 0.000 1.154 143 D CA 0.054 54.116 54.000 0.103 0.000 0.874 143 D CB 1.513 42.368 40.800 0.091 0.000 1.198 143 D HN 0.236 nan 8.370 nan 0.000 0.455 144 V N -2.055 117.904 119.914 0.075 0.000 3.649 144 V HA 0.199 4.319 4.120 -0.000 0.000 0.275 144 V C 0.385 176.505 176.094 0.043 0.000 1.281 144 V CA 0.337 62.670 62.300 0.055 0.000 1.143 144 V CB -0.134 31.723 31.823 0.058 0.000 0.892 144 V HN 0.414 nan 8.190 nan 0.000 0.441 145 D N -0.657 119.770 120.400 0.046 0.000 2.808 145 D HA 0.121 4.761 4.640 -0.000 0.000 0.294 145 D C -1.312 175.011 176.300 0.039 0.000 1.278 145 D CA -0.609 53.412 54.000 0.035 0.000 0.756 145 D CB 1.056 41.874 40.800 0.031 0.000 1.271 145 D HN 0.082 nan 8.370 nan 0.000 0.425 146 N N 2.224 120.942 118.700 0.030 0.000 2.417 146 N HA 0.152 4.892 4.740 -0.000 0.000 0.272 146 N C -0.460 175.071 175.510 0.036 0.000 1.304 146 N CA 0.936 54.005 53.050 0.031 0.000 0.906 146 N CB 0.043 38.543 38.487 0.022 0.000 1.135 146 N HN 0.390 nan 8.380 nan 0.000 0.483 150 R N 1.440 122.006 120.500 0.110 0.000 2.784 150 R HA 0.250 4.590 4.340 -0.000 0.000 0.266 150 R C 0.649 177.055 176.300 0.177 0.000 1.044 150 R CA -0.665 55.525 56.100 0.150 0.000 1.151 150 R CB 0.076 30.482 30.300 0.176 0.000 1.037 150 R HN 0.641 nan 8.270 nan 0.000 0.478 151 L N 3.468 124.828 121.223 0.227 0.000 2.440 151 L HA 0.126 4.466 4.340 -0.000 0.000 0.184 151 L C -0.966 176.113 176.870 0.347 0.000 1.111 151 L CA -0.302 54.696 54.840 0.263 0.000 0.910 151 L CB -0.637 41.615 42.059 0.320 0.000 1.455 151 L HN 0.558 nan 8.230 nan 0.000 0.523 152 P HA -0.220 nan 4.420 nan 0.000 0.286 152 P C -0.585 176.693 177.300 -0.037 0.000 1.402 152 P CA 0.385 63.277 63.100 -0.346 0.000 0.755 152 P CB -1.207 30.345 31.700 -0.247 0.000 1.377 153 F N -2.646 117.438 119.950 0.223 0.000 2.688 153 F HA -0.149 4.378 4.527 -0.000 0.000 0.276 153 F C -1.604 174.378 175.800 0.304 0.000 1.034 153 F CA -0.765 57.379 58.000 0.240 0.000 0.991 153 F CB -2.631 36.482 39.000 0.188 0.000 1.119 153 F HN 0.224 nan 8.300 nan 0.000 0.837 154 P HA 0.308 nan 4.420 nan 0.000 0.277 154 P C -0.101 177.257 177.300 0.097 0.000 1.240 154 P CA -0.555 62.590 63.100 0.074 0.000 0.798 154 P CB 1.780 33.480 31.700 0.001 0.000 0.979 155 L N 2.786 123.969 121.223 -0.068 0.000 2.410 155 L HA 0.203 4.543 4.340 -0.000 0.000 0.273 155 L C 0.183 176.860 176.870 -0.321 0.000 1.152 155 L CA 0.766 55.267 54.840 -0.565 0.000 0.855 155 L CB -0.250 41.486 42.059 -0.539 0.000 1.129 155 L HN 0.258 nan 8.230 nan 0.000 0.463 156 K N 4.599 124.791 120.400 -0.346 0.000 2.221 156 K HA 0.496 4.816 4.320 -0.000 0.000 0.243 156 K C -1.109 175.382 176.600 -0.181 0.000 0.968 156 K CA -0.785 55.406 56.287 -0.160 0.000 0.846 156 K CB 2.123 34.574 32.500 -0.082 0.000 1.141 156 K HN 0.775 nan 8.250 nan 0.000 0.434 157 Q N -0.641 119.138 119.800 -0.035 0.000 2.484 157 Q HA 0.767 5.107 4.340 -0.000 0.000 0.285 157 Q C -1.414 174.682 176.000 0.160 0.000 1.097 157 Q CA -1.092 54.715 55.803 0.007 0.000 0.802 157 Q CB 2.420 31.280 28.738 0.204 0.000 1.444 157 Q HN 0.271 nan 8.270 nan 0.000 0.429 158 V N 0.454 120.483 119.914 0.192 0.000 2.882 158 V HA 0.366 4.486 4.120 -0.000 0.000 0.295 158 V C -1.641 174.326 176.094 -0.212 0.000 1.273 158 V CA -0.688 61.646 62.300 0.056 0.000 0.949 158 V CB 2.196 34.006 31.823 -0.021 0.000 1.071 158 V HN 0.851 nan 8.190 nan 0.000 0.432 159 K N 4.939 124.906 120.400 -0.722 0.000 2.249 159 K HA 0.719 5.039 4.320 -0.000 0.000 0.280 159 K C -0.796 175.492 176.600 -0.520 0.000 1.033 159 K CA -0.238 55.353 56.287 -1.160 0.000 0.946 159 K CB 1.470 33.065 32.500 -1.508 0.000 1.005 159 K HN 0.910 nan 8.250 nan 0.000 0.469 160 V N 1.450 121.122 119.914 -0.405 0.000 2.789 160 V HA 0.592 4.712 4.120 -0.000 0.000 0.311 160 V C -2.655 173.329 176.094 -0.184 0.000 1.073 160 V CA -2.397 59.767 62.300 -0.226 0.000 0.921 160 V CB 1.408 33.142 31.823 -0.149 0.000 1.009 160 V HN 0.790 nan 8.190 nan 0.000 0.426 161 P HA 0.440 nan 4.420 nan 0.000 0.281 161 P C -0.435 176.827 177.300 -0.064 0.000 1.252 161 P CA -0.089 62.961 63.100 -0.083 0.000 0.778 161 P CB 1.319 32.984 31.700 -0.059 0.000 0.895 162 I N 4.060 124.599 120.570 -0.051 0.000 2.472 162 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 162 I C 0.763 176.878 176.117 -0.004 0.000 1.016 162 I CA -0.466 60.812 61.300 -0.035 0.000 1.348 162 I CB 0.752 38.742 38.000 -0.017 0.000 1.417 162 I HN 0.245 nan 8.210 nan 0.000 0.521 163 M N 4.334 123.939 119.600 0.007 0.000 2.572 163 M HA 0.294 4.774 4.480 -0.000 0.000 0.299 163 M C -0.287 176.035 176.300 0.037 0.000 1.205 163 M CA -0.625 54.689 55.300 0.023 0.000 0.876 163 M CB 2.197 34.812 32.600 0.025 0.000 1.728 163 M HN 0.458 nan 8.290 nan 0.000 0.458 164 E N 1.232 121.459 120.200 0.046 0.000 2.502 164 E HA -0.063 4.287 4.350 -0.000 0.000 0.261 164 E C -0.021 176.620 176.600 0.069 0.000 0.974 164 E CA 0.195 56.631 56.400 0.061 0.000 0.936 164 E CB 0.625 30.364 29.700 0.065 0.000 0.926 164 E HN 0.634 nan 8.360 nan 0.000 0.459 165 N N 2.404 121.144 118.700 0.067 0.000 2.061 165 N HA -0.231 4.509 4.740 -0.000 0.000 0.193 165 N C 1.440 176.983 175.510 0.056 0.000 1.030 165 N CA 1.362 54.439 53.050 0.045 0.000 0.856 165 N CB -0.305 38.206 38.487 0.040 0.000 1.023 165 N HN 0.526 nan 8.380 nan 0.000 0.424 166 H N 0.057 119.139 119.070 0.021 0.000 2.422 166 H HA -0.036 4.520 4.556 -0.000 0.000 0.298 166 H C 1.849 177.196 175.328 0.031 0.000 1.098 166 H CA 0.861 56.924 56.048 0.025 0.000 1.315 166 H CB -0.089 29.686 29.762 0.023 0.000 1.382 166 H HN 0.150 nan 8.280 nan 0.000 0.523 167 I N 0.085 120.775 120.570 0.199 0.000 2.252 167 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 167 I C 2.605 178.786 176.117 0.107 0.000 1.102 167 I CA 0.693 62.081 61.300 0.147 0.000 1.385 167 I CB -1.057 36.998 38.000 0.093 0.000 1.064 167 I HN 0.307 nan 8.210 nan 0.000 0.414 168 c N 0.218 118.868 118.600 0.082 0.000 2.450 168 c HA -0.139 4.431 4.570 -0.000 0.000 0.279 168 c C 2.520 176.687 174.090 0.129 0.000 1.335 168 c CA 0.864 57.255 56.329 0.104 0.000 1.749 168 c CB -0.917 41.622 42.510 0.049 0.000 1.963 168 c HN 0.526 nan 8.230 nan 0.000 0.501 169 D N 0.960 121.368 120.400 0.015 0.000 2.117 169 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 169 D C 2.159 178.480 176.300 0.036 0.000 0.987 169 D CA 1.584 55.566 54.000 -0.031 0.000 0.829 169 D CB -0.097 40.596 40.800 -0.180 0.000 0.961 169 D HN 0.385 nan 8.370 nan 0.000 0.460 170 A N 0.274 123.111 122.820 0.029 0.000 1.930 170 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 170 A C 2.118 179.754 177.584 0.088 0.000 1.175 170 A CA 1.383 53.462 52.037 0.069 0.000 0.627 170 A CB -0.445 18.631 19.000 0.127 0.000 0.815 170 A HN 0.176 nan 8.150 nan 0.000 0.443 171 K N -1.645 118.817 120.400 0.104 0.000 2.097 171 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 171 K C 1.697 178.319 176.600 0.037 0.000 1.049 171 K CA 1.663 57.988 56.287 0.063 0.000 0.933 171 K CB -0.312 32.223 32.500 0.059 0.000 0.717 171 K HN 0.646 nan 8.250 nan 0.000 0.442 172 Y N 1.012 121.306 120.300 -0.010 0.000 2.232 172 Y HA -0.147 4.403 4.550 -0.000 0.000 0.256 172 Y C 0.780 176.689 175.900 0.014 0.000 1.061 172 Y CA 0.719 58.820 58.100 0.002 0.000 1.059 172 Y CB -0.123 38.343 38.460 0.010 0.000 1.011 172 Y HN -0.335 nan 8.280 nan 0.000 0.472 173 V N 2.567 122.485 119.914 0.007 0.000 4.079 173 V HA -0.285 3.835 4.120 -0.000 0.000 0.492 173 V C -0.251 175.842 176.094 -0.002 0.000 0.683 173 V CA -0.197 62.105 62.300 0.003 0.000 1.948 173 V CB -0.812 31.015 31.823 0.007 0.000 2.331 173 V HN 0.324 nan 8.190 nan 0.000 0.505 174 R N 4.748 125.241 120.500 -0.011 0.000 2.484 174 R HA 0.259 4.599 4.340 -0.000 0.000 0.293 174 R C 1.030 177.327 176.300 -0.005 0.000 1.023 174 R CA 0.220 56.306 56.100 -0.023 0.000 1.037 174 R CB 0.309 30.594 30.300 -0.024 0.000 0.951 174 R HN 0.749 nan 8.270 nan 0.000 0.418 175 I N 1.597 122.167 120.570 -0.000 0.000 2.900 175 I HA -0.024 4.146 4.170 -0.000 0.000 0.251 175 I C 0.447 176.590 176.117 0.043 0.000 1.102 175 I CA 0.405 61.731 61.300 0.044 0.000 1.457 175 I CB 0.209 38.259 38.000 0.083 0.000 1.285 175 I HN 0.128 nan 8.210 nan 0.000 0.459 176 V N 4.573 124.443 119.914 -0.073 0.000 2.387 176 V HA 0.160 4.280 4.120 -0.000 0.000 0.260 176 V C 0.495 176.566 176.094 -0.039 0.000 1.054 176 V CA -0.214 62.022 62.300 -0.107 0.000 0.967 176 V CB -0.257 31.441 31.823 -0.208 0.000 1.036 176 V HN 0.241 nan 8.190 nan 0.000 0.481 177 R N 2.885 123.392 120.500 0.012 0.000 2.580 177 R HA 0.247 4.587 4.340 -0.000 0.000 0.267 177 R C 0.447 176.729 176.300 -0.029 0.000 1.125 177 R CA -0.756 55.337 56.100 -0.012 0.000 1.188 177 R CB 0.644 30.934 30.300 -0.016 0.000 1.155 177 R HN 0.561 nan 8.270 nan 0.000 0.586 178 D N 0.829 121.206 120.400 -0.039 0.000 2.269 178 D HA -0.115 4.524 4.640 -0.000 0.000 0.208 178 D C 0.810 177.053 176.300 -0.095 0.000 0.963 178 D CA 1.069 55.064 54.000 -0.009 0.000 0.864 178 D CB -0.105 40.739 40.800 0.074 0.000 0.936 178 D HN 0.556 nan 8.370 nan 0.000 0.505 179 D N -0.142 120.042 120.400 -0.361 0.000 2.336 179 D HA -0.012 4.627 4.640 -0.000 0.000 0.228 179 D C 0.518 176.738 176.300 -0.133 0.000 1.120 179 D CA -0.022 53.590 54.000 -0.647 0.000 0.839 179 D CB 0.079 40.177 40.800 -1.170 0.000 0.932 179 D HN 0.153 nan 8.370 nan 0.000 0.509 180 M N 0.160 119.739 119.600 -0.035 0.000 2.761 180 M HA 0.468 4.948 4.480 -0.000 0.000 0.305 180 M C -1.020 175.307 176.300 0.045 0.000 1.235 180 M CA -1.066 54.257 55.300 0.038 0.000 0.850 180 M CB 3.120 35.745 32.600 0.040 0.000 1.744 180 M HN -0.152 nan 8.290 nan 0.000 0.480 181 L N 1.388 122.645 121.223 0.058 0.000 2.434 181 L HA 0.781 5.121 4.340 -0.000 0.000 0.260 181 L C -1.746 175.161 176.870 0.062 0.000 0.983 181 L CA -0.465 54.405 54.840 0.050 0.000 0.820 181 L CB 1.903 43.983 42.059 0.034 0.000 1.361 181 L HN 1.065 nan 8.230 nan 0.000 0.410 182 c N 2.390 121.007 118.600 0.028 0.000 2.563 182 c HA 1.039 5.609 4.570 -0.000 0.000 0.314 182 c C -0.196 173.909 174.090 0.024 0.000 1.199 182 c CA -0.156 56.203 56.329 0.049 0.000 1.564 182 c CB 0.648 43.150 42.510 -0.014 0.000 2.173 182 c HN 1.264 nan 8.230 nan 0.000 0.485 183 A N 2.124 124.992 122.820 0.080 0.000 2.612 183 A HA 1.052 5.372 4.320 -0.000 0.000 0.293 183 A C -0.075 177.548 177.584 0.064 0.000 1.075 183 A CA 0.379 52.418 52.037 0.003 0.000 0.680 183 A CB 0.890 19.786 19.000 -0.173 0.000 1.279 183 A HN 3.214 nan 8.150 nan 0.000 0.411 184 G N 0.397 109.197 108.800 0.000 0.000 2.612 184 G HA2 0.421 4.381 3.960 -0.000 0.000 0.686 184 G HA3 0.421 4.381 3.960 -0.000 0.000 0.686 184 G C -0.866 174.030 174.900 -0.007 0.000 1.274 184 G CA 0.275 45.375 45.100 -0.001 0.000 0.849 184 G HN 2.406 nan 8.290 nan 0.000 0.595 185 N N -3.008 115.681 118.700 -0.018 0.000 3.550 185 N HA 0.675 5.415 4.740 -0.000 0.000 0.345 185 N C 1.250 176.748 175.510 -0.020 0.000 1.647 185 N CA 0.637 53.675 53.050 -0.019 0.000 0.737 185 N CB -0.010 38.463 38.487 -0.024 0.000 2.178 185 N HN 1.116 nan 8.380 nan 0.000 0.638 186 T N -3.180 111.361 114.554 -0.022 0.000 3.118 186 T HA 0.190 4.540 4.350 -0.000 0.000 0.260 186 T C 0.991 175.681 174.700 -0.016 0.000 1.139 186 T CA 0.732 62.820 62.100 -0.020 0.000 1.085 186 T CB -0.198 68.658 68.868 -0.020 0.000 0.934 186 T HN 0.452 nan 8.240 nan 0.000 0.518 187 R N -0.177 120.312 120.500 -0.018 0.000 2.369 187 R HA 0.341 4.681 4.340 -0.000 0.000 0.210 187 R C 0.139 176.427 176.300 -0.020 0.000 0.881 187 R CA -0.121 55.970 56.100 -0.016 0.000 1.031 187 R CB 0.777 31.067 30.300 -0.016 0.000 1.184 187 R HN 0.232 nan 8.270 nan 0.000 0.581 188 R N 0.772 121.255 120.500 -0.028 0.000 2.513 188 R HA 0.373 4.713 4.340 -0.000 0.000 0.301 188 R C -1.514 174.772 176.300 -0.024 0.000 0.968 188 R CA -0.645 55.432 56.100 -0.038 0.000 0.872 188 R CB 1.817 32.073 30.300 -0.073 0.000 1.177 188 R HN -0.133 nan 8.270 nan 0.000 0.444 189 D N 0.456 120.850 120.400 -0.010 0.000 2.807 189 D HA 0.130 4.770 4.640 -0.000 0.000 0.279 189 D C -0.973 175.336 176.300 0.016 0.000 1.247 189 D CA -0.314 53.693 54.000 0.013 0.000 0.749 189 D CB 1.416 42.218 40.800 0.004 0.000 1.264 189 D HN 0.389 nan 8.370 nan 0.000 0.421 190 S N -0.370 115.344 115.700 0.023 0.000 2.707 190 S HA 0.822 5.292 4.470 -0.000 0.000 0.276 190 S C -0.050 174.546 174.600 -0.006 0.000 1.179 190 S CA -0.503 57.700 58.200 0.006 0.000 0.992 190 S CB 1.542 64.735 63.200 -0.012 0.000 1.030 190 S HN 0.751 nan 8.310 nan 0.000 0.554 191 c N -0.702 117.904 118.600 0.010 0.000 3.316 191 c HA 0.535 5.105 4.570 -0.000 0.000 0.360 191 c C -1.345 172.779 174.090 0.057 0.000 1.560 191 c CA -0.503 55.843 56.329 0.028 0.000 1.229 191 c CB 0.980 43.513 42.510 0.039 0.000 1.823 191 c HN 0.991 nan 8.230 nan 0.000 0.440 192 Q N 0.695 120.538 119.800 0.073 0.000 2.283 192 Q HA 0.406 4.746 4.340 -0.000 0.000 0.301 192 Q C 0.991 177.071 176.000 0.132 0.000 1.063 192 Q CA 2.175 58.039 55.803 0.102 0.000 0.952 192 Q CB 0.098 28.894 28.738 0.097 0.000 1.166 192 Q HN 1.519 nan 8.270 nan 0.000 0.381 193 G N 2.578 111.476 108.800 0.164 0.000 2.213 193 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.226 193 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.226 193 G C 0.422 175.479 174.900 0.262 0.000 0.992 193 G CA 0.143 45.386 45.100 0.239 0.000 0.632 193 G HN 0.628 nan 8.290 nan 0.000 0.511 194 D N 0.861 121.352 120.400 0.151 0.000 2.360 194 D HA 0.239 4.879 4.640 -0.000 0.000 0.210 194 D C 1.246 177.586 176.300 0.067 0.000 1.047 194 D CA 0.498 54.562 54.000 0.106 0.000 0.854 194 D CB 0.327 41.153 40.800 0.044 0.000 0.936 194 D HN 0.318 nan 8.370 nan 0.000 0.514 195 S N -0.398 115.347 115.700 0.074 0.000 2.561 195 S HA 0.256 4.726 4.470 -0.000 0.000 0.294 195 S C 1.591 176.165 174.600 -0.044 0.000 1.294 195 S CA 0.998 59.232 58.200 0.056 0.000 1.055 195 S CB 0.832 64.132 63.200 0.166 0.000 0.819 195 S HN 0.497 nan 8.310 nan 0.000 0.503 196 G N 2.201 110.962 108.800 -0.066 0.000 2.304 196 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.252 196 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.252 196 G C 0.512 175.403 174.900 -0.014 0.000 1.014 196 G CA 0.161 45.208 45.100 -0.089 0.000 0.619 196 G HN 1.159 nan 8.290 nan 0.000 0.525 197 G N 1.065 109.874 108.800 0.016 0.000 2.684 197 G HA2 0.523 4.483 3.960 -0.000 0.000 0.255 197 G HA3 0.523 4.483 3.960 -0.000 0.000 0.255 197 G C -1.911 173.022 174.900 0.056 0.000 1.219 197 G CA 0.091 45.215 45.100 0.040 0.000 0.901 197 G HN 0.474 nan 8.290 nan 0.000 0.548 198 P HA 0.410 nan 4.420 nan 0.000 0.290 198 P C -1.324 175.965 177.300 -0.018 0.000 1.283 198 P CA -0.746 62.366 63.100 0.020 0.000 0.869 198 P CB 2.298 34.004 31.700 0.010 0.000 1.100 199 L N 3.830 125.009 121.223 -0.074 0.000 2.343 199 L HA 0.506 4.846 4.340 -0.000 0.000 0.278 199 L C -0.823 175.936 176.870 -0.185 0.000 0.996 199 L CA -0.801 53.916 54.840 -0.205 0.000 0.831 199 L CB 1.235 42.979 42.059 -0.524 0.000 1.232 199 L HN 0.244 nan 8.230 nan 0.000 0.413 200 V N 1.766 121.647 119.914 -0.055 0.000 2.823 200 V HA 0.822 4.942 4.120 -0.000 0.000 0.312 200 V C -0.616 175.717 176.094 0.399 0.000 1.072 200 V CA -0.664 61.705 62.300 0.115 0.000 0.937 200 V CB 1.396 33.348 31.823 0.215 0.000 1.013 200 V HN 0.855 nan 8.190 nan 0.000 0.430 201 c N 3.052 121.885 118.600 0.389 0.000 2.498 201 c HA 0.597 5.167 4.570 -0.000 0.000 0.316 201 c C -0.011 174.209 174.090 0.217 0.000 1.209 201 c CA -0.879 55.681 56.329 0.385 0.000 1.518 201 c CB 1.285 43.948 42.510 0.255 0.000 2.147 201 c HN 1.043 nan 8.230 nan 0.000 0.483 202 K N 2.028 122.263 120.400 -0.276 0.000 2.262 202 K HA 0.454 4.774 4.320 -0.000 0.000 0.288 202 K C -0.942 175.505 176.600 -0.255 0.000 1.090 202 K CA -0.008 55.837 56.287 -0.737 0.000 0.918 202 K CB 0.289 32.016 32.500 -1.289 0.000 1.139 202 K HN 0.612 nan 8.250 nan 0.000 0.462 203 V N 5.206 125.052 119.914 -0.114 0.000 2.328 203 V HA 0.065 4.184 4.120 -0.000 0.000 0.278 203 V C 0.204 176.257 176.094 -0.067 0.000 1.021 203 V CA -0.706 61.568 62.300 -0.043 0.000 0.838 203 V CB 0.682 32.518 31.823 0.021 0.000 0.999 203 V HN 1.002 nan 8.190 nan 0.000 0.447 204 N N 4.538 123.195 118.700 -0.071 0.000 2.725 204 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 204 N C 0.966 176.438 175.510 -0.064 0.000 1.031 204 N CA 1.788 54.803 53.050 -0.058 0.000 0.720 204 N CB -1.026 37.437 38.487 -0.041 0.000 0.930 204 N HN 1.444 nan 8.380 nan 0.000 0.543 205 G N -2.407 106.330 108.800 -0.104 0.000 2.284 205 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.230 205 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.230 205 G C 0.240 175.071 174.900 -0.116 0.000 1.021 205 G CA 0.922 45.963 45.100 -0.099 0.000 0.619 205 G HN 1.572 nan 8.290 nan 0.000 0.510 206 T N -2.229 112.267 114.554 -0.096 0.000 2.932 206 T HA 0.591 4.941 4.350 -0.000 0.000 0.289 206 T C -0.480 174.189 174.700 -0.051 0.000 1.039 206 T CA -0.670 61.416 62.100 -0.022 0.000 1.024 206 T CB 1.921 70.830 68.868 0.069 0.000 1.090 206 T HN 0.421 nan 8.240 nan 0.000 0.496 207 W N 1.491 122.871 121.300 0.133 0.000 2.322 207 W HA 0.615 5.275 4.660 -0.000 0.000 0.307 207 W C -0.438 176.081 176.519 -0.000 0.000 1.220 207 W CA -0.898 56.516 57.345 0.116 0.000 1.210 207 W CB 0.737 30.326 29.460 0.217 0.000 1.223 207 W HN 0.444 nan 8.180 nan 0.000 0.511 208 L N 2.815 124.201 121.223 0.271 0.000 2.365 208 L HA 0.354 4.694 4.340 -0.000 0.000 0.273 208 L C 0.034 176.947 176.870 0.073 0.000 1.000 208 L CA -1.219 53.723 54.840 0.170 0.000 0.819 208 L CB 1.810 44.043 42.059 0.290 0.000 1.284 208 L HN 0.340 nan 8.230 nan 0.000 0.418 209 Q N 1.418 121.187 119.800 -0.052 0.000 2.323 209 Q HA 0.293 4.633 4.340 -0.000 0.000 0.257 209 Q C 0.515 176.419 176.000 -0.160 0.000 1.022 209 Q CA -0.029 55.689 55.803 -0.141 0.000 0.919 209 Q CB 1.640 30.275 28.738 -0.172 0.000 1.220 209 Q HN 0.861 nan 8.270 nan 0.000 0.427 210 A N 3.518 126.075 122.820 -0.438 0.000 1.935 210 A HA 0.284 4.603 4.320 -0.000 0.000 0.214 210 A C 0.785 178.183 177.584 -0.310 0.000 1.178 210 A CA 1.172 52.737 52.037 -0.786 0.000 0.640 210 A CB 0.162 18.199 19.000 -1.606 0.000 0.825 210 A HN 0.753 nan 8.150 nan 0.000 0.447 211 G N -2.419 106.246 108.800 -0.225 0.000 2.687 211 G HA2 0.495 4.455 3.960 -0.000 0.000 0.291 211 G HA3 0.495 4.455 3.960 -0.000 0.000 0.291 211 G C -1.721 173.225 174.900 0.077 0.000 1.420 211 G CA -0.245 44.836 45.100 -0.032 0.000 0.796 211 G HN 0.321 nan 8.290 nan 0.000 0.485 212 V N 0.801 120.818 119.914 0.172 0.000 2.378 212 V HA 0.321 4.441 4.120 -0.000 0.000 0.288 212 V C 0.407 176.608 176.094 0.177 0.000 1.016 212 V CA -0.705 61.683 62.300 0.147 0.000 0.840 212 V CB 1.420 33.286 31.823 0.071 0.000 0.994 212 V HN 0.614 nan 8.190 nan 0.000 0.431 213 V N 4.482 124.483 119.914 0.144 0.000 2.555 213 V HA -0.026 4.094 4.120 -0.000 0.000 0.299 213 V C 1.216 177.273 176.094 -0.062 0.000 1.012 213 V CA 1.501 63.711 62.300 -0.149 0.000 1.180 213 V CB 0.583 32.358 31.823 -0.081 0.000 0.887 213 V HN 1.089 nan 8.190 nan 0.000 0.476 214 S N 5.281 120.904 115.700 -0.129 0.000 3.066 214 S HA 0.340 4.810 4.470 -0.000 0.000 0.235 214 S C 0.010 174.758 174.600 0.246 0.000 0.995 214 S CA 0.179 58.482 58.200 0.170 0.000 0.835 214 S CB 0.517 63.871 63.200 0.257 0.000 0.814 214 S HN 0.895 nan 8.310 nan 0.000 0.594 215 W N -0.460 120.746 121.300 -0.157 0.000 2.895 215 W HA 0.612 5.272 4.660 -0.000 0.000 0.377 215 W C -0.317 176.143 176.519 -0.098 0.000 1.191 215 W CA -0.373 56.888 57.345 -0.140 0.000 1.179 215 W CB 0.152 29.528 29.460 -0.141 0.000 1.469 215 W HN 0.547 nan 8.180 nan 0.000 0.577 216 G N -0.053 108.845 108.800 0.164 0.000 2.348 216 G HA2 0.388 4.348 3.960 -0.000 0.000 0.296 216 G HA3 0.388 4.348 3.960 -0.000 0.000 0.296 216 G C -2.077 172.978 174.900 0.258 0.000 1.258 216 G CA -0.436 44.679 45.100 0.026 0.000 0.868 216 G HN 0.840 nan 8.290 nan 0.000 0.488 220 c N 1.586 120.189 118.600 0.005 0.000 2.534 220 c HA 0.692 5.262 4.570 -0.000 0.000 0.435 220 c C 0.020 174.106 174.090 -0.007 0.000 1.329 220 c CA -0.588 55.742 56.329 0.000 0.000 1.675 220 c CB -2.098 40.419 42.510 0.012 0.000 2.384 220 c HN 0.574 nan 8.230 nan 0.000 0.605 221 Q N -0.022 119.756 119.800 -0.037 0.000 2.852 221 Q HA 0.185 4.525 4.340 -0.000 0.000 0.250 221 Q C -3.105 172.853 176.000 -0.070 0.000 0.988 221 Q CA -0.882 54.890 55.803 -0.051 0.000 0.905 221 Q CB 0.852 29.552 28.738 -0.063 0.000 1.896 221 Q HN 0.049 nan 8.270 nan 0.000 0.464 222 P HA 0.136 nan 4.420 nan 0.000 0.265 222 P C -0.179 177.056 177.300 -0.108 0.000 1.193 222 P CA 0.606 63.666 63.100 -0.067 0.000 0.765 222 P CB 0.228 31.898 31.700 -0.051 0.000 0.823 223 N N 0.809 119.447 118.700 -0.104 0.000 2.778 223 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 223 N C -0.379 174.938 175.510 -0.323 0.000 1.069 223 N CA 0.311 53.273 53.050 -0.147 0.000 0.831 223 N CB -0.441 37.969 38.487 -0.129 0.000 1.142 223 N HN 0.382 nan 8.380 nan 0.000 0.573 224 R N -0.383 119.925 120.500 -0.320 0.000 2.674 224 R HA 0.254 4.594 4.340 -0.000 0.000 0.270 224 R C -2.628 173.592 176.300 -0.134 0.000 1.492 224 R CA -1.196 54.564 56.100 -0.565 0.000 1.624 224 R CB 0.556 30.555 30.300 -0.502 0.000 1.307 224 R HN 0.196 nan 8.270 nan 0.000 0.683 225 P HA 0.001 nan 4.420 nan 0.000 0.268 225 P C 0.549 177.886 177.300 0.062 0.000 1.208 225 P CA 0.067 63.207 63.100 0.068 0.000 0.777 225 P CB 0.803 32.549 31.700 0.077 0.000 0.875 226 G N 2.203 111.008 108.800 0.009 0.000 2.414 226 G HA2 0.292 4.252 3.960 -0.000 0.000 0.236 226 G HA3 0.292 4.252 3.960 -0.000 0.000 0.236 226 G C -0.218 174.575 174.900 -0.179 0.000 1.293 226 G CA -0.313 44.725 45.100 -0.103 0.000 0.869 226 G HN 0.385 nan 8.290 nan 0.000 0.556 227 I N 1.824 122.087 120.570 -0.511 0.000 2.378 227 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 227 I C -0.862 174.952 176.117 -0.505 0.000 0.992 227 I CA -1.120 59.836 61.300 -0.572 0.000 1.154 227 I CB 1.220 38.440 38.000 -1.300 0.000 1.315 227 I HN 0.351 nan 8.210 nan 0.000 0.448 228 Y N 2.808 123.001 120.300 -0.177 0.000 2.524 228 Y HA 0.417 4.967 4.550 -0.000 0.000 0.344 228 Y C 0.888 176.784 175.900 -0.008 0.000 1.012 228 Y CA -0.948 57.112 58.100 -0.066 0.000 1.068 228 Y CB 1.426 39.843 38.460 -0.072 0.000 1.249 228 Y HN 0.412 nan 8.280 nan 0.000 0.468 229 T N 2.657 117.322 114.554 0.185 0.000 2.901 229 T HA 0.148 4.498 4.350 -0.000 0.000 0.301 229 T C 0.155 174.959 174.700 0.175 0.000 1.012 229 T CA -0.484 61.713 62.100 0.161 0.000 1.135 229 T CB 0.161 69.094 68.868 0.110 0.000 0.936 229 T HN 0.420 nan 8.240 nan 0.000 0.539 230 R N 3.282 123.892 120.500 0.183 0.000 2.248 230 R HA 0.237 4.577 4.340 -0.000 0.000 0.337 230 R C 1.010 177.466 176.300 0.259 0.000 1.085 230 R CA -0.309 55.901 56.100 0.184 0.000 0.934 230 R CB 0.026 30.427 30.300 0.168 0.000 1.034 230 R HN 0.525 nan 8.270 nan 0.000 0.465 231 V N 3.264 123.304 119.914 0.211 0.000 2.332 231 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 231 V C 2.354 178.600 176.094 0.253 0.000 1.055 231 V CA 2.448 64.889 62.300 0.235 0.000 1.038 231 V CB -0.793 31.120 31.823 0.151 0.000 0.651 231 V HN 0.960 nan 8.190 nan 0.000 0.450 232 T N -1.931 112.766 114.554 0.238 0.000 2.737 232 T HA -0.344 4.006 4.350 -0.000 0.000 0.269 232 T C 1.833 176.608 174.700 0.126 0.000 1.040 232 T CA 2.062 64.272 62.100 0.183 0.000 1.142 232 T CB -0.713 68.258 68.868 0.173 0.000 0.861 232 T HN 0.483 nan 8.240 nan 0.000 0.456 233 Y N 1.393 121.677 120.300 -0.027 0.000 2.274 233 Y HA -0.060 4.490 4.550 -0.000 0.000 0.290 233 Y C 1.277 176.929 175.900 -0.413 0.000 1.145 233 Y CA 0.866 58.806 58.100 -0.268 0.000 1.203 233 Y CB -0.217 37.979 38.460 -0.439 0.000 0.984 233 Y HN 0.302 nan 8.280 nan 0.000 0.533 234 Y N -1.923 118.559 120.300 0.303 0.000 2.555 234 Y HA 0.108 4.658 4.550 -0.000 0.000 0.259 234 Y C 1.497 177.556 175.900 0.264 0.000 1.179 234 Y CA -0.554 57.731 58.100 0.308 0.000 1.230 234 Y CB -0.102 38.538 38.460 0.299 0.000 1.146 234 Y HN 0.040 nan 8.280 nan 0.000 0.526 235 L N 0.528 121.886 121.223 0.225 0.000 2.021 235 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 235 L C 1.777 178.678 176.870 0.051 0.000 1.074 235 L CA 1.827 56.712 54.840 0.075 0.000 0.760 235 L CB -0.660 41.468 42.059 0.116 0.000 0.889 235 L HN 0.224 nan 8.230 nan 0.000 0.433 236 D N -1.984 118.527 120.400 0.185 0.000 2.104 236 D HA -0.271 4.369 4.640 -0.000 0.000 0.194 236 D C 1.903 178.347 176.300 0.241 0.000 0.994 236 D CA 1.343 55.473 54.000 0.218 0.000 0.830 236 D CB -0.366 40.540 40.800 0.177 0.000 0.959 236 D HN 0.524 nan 8.370 nan 0.000 0.452 237 W N 1.702 123.096 121.300 0.157 0.000 2.358 237 W HA -0.120 4.540 4.660 -0.000 0.000 0.303 237 W C 2.134 178.750 176.519 0.161 0.000 1.208 237 W CA 1.138 58.593 57.345 0.182 0.000 1.274 237 W CB -0.468 29.188 29.460 0.327 0.000 1.138 237 W HN -0.114 nan 8.180 nan 0.000 0.515 238 I N -0.213 120.386 120.570 0.049 0.000 2.208 238 I HA -0.369 3.801 4.170 -0.000 0.000 0.245 238 I C 2.198 178.101 176.117 -0.357 0.000 1.097 238 I CA 1.405 62.542 61.300 -0.273 0.000 1.363 238 I CB -0.865 37.010 38.000 -0.209 0.000 1.051 238 I HN 0.026 nan 8.210 nan 0.000 0.413 239 H N -0.729 118.273 119.070 -0.114 0.000 2.546 239 H HA -0.102 4.454 4.556 -0.000 0.000 0.277 239 H C 1.920 177.097 175.328 -0.252 0.000 1.004 239 H CA 0.854 56.802 56.048 -0.167 0.000 1.231 239 H CB -0.503 29.208 29.762 -0.085 0.000 1.382 239 H HN 0.432 nan 8.280 nan 0.000 0.580 240 H N -0.383 118.483 119.070 -0.341 0.000 2.546 240 H HA -0.089 4.467 4.556 -0.000 0.000 0.277 240 H C 0.490 175.264 175.328 -0.924 0.000 1.004 240 H CA 0.995 56.688 56.048 -0.592 0.000 1.231 240 H CB 0.342 29.674 29.762 -0.717 0.000 1.382 240 H HN 0.327 nan 8.280 nan 0.000 0.580 241 Y N -1.294 118.757 120.300 -0.415 0.000 2.572 241 Y HA 0.186 4.736 4.550 -0.000 0.000 0.274 241 Y C 0.704 176.049 175.900 -0.925 0.000 1.135 241 Y CA -0.098 57.622 58.100 -0.633 0.000 1.230 241 Y CB 0.937 38.880 38.460 -0.862 0.000 1.293 241 Y HN -0.157 nan 8.280 nan 0.000 0.501 242 V N 3.176 122.661 119.914 -0.716 0.000 2.394 242 V HA 0.354 4.474 4.120 -0.000 0.000 0.282 242 V C -2.129 173.751 176.094 -0.356 0.000 1.031 242 V CA -2.149 59.671 62.300 -0.800 0.000 0.881 242 V CB 1.085 32.486 31.823 -0.703 0.000 0.982 242 V HN -0.072 nan 8.190 nan 0.000 0.451 243 P HA 0.257 nan 4.420 nan 0.000 0.280 243 P C -0.263 177.030 177.300 -0.011 0.000 1.278 243 P CA -0.287 62.733 63.100 -0.132 0.000 0.787 243 P CB 0.666 32.323 31.700 -0.073 0.000 1.163 244 K N 0.000 120.417 120.400 0.029 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.318 56.287 0.051 0.000 0.838 244 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543