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 1lto_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV RYWMHFcGGS LIHPQWVLTA AHcLDLATLR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY IIQTGADIAL LELEEPVNIS DATA SEQUENCE SRVHTVMLPP ASETFPPGMP cWVTGWGDVD NDXEPLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI IRDDMLcAGN SQRDScKGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE DEXGcQPNRP 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 0.000 176.111 176.117 -0.011 0.000 1.063 16 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 17 V N 4.422 124.330 119.914 -0.009 0.000 2.394 17 V HA 0.666 4.786 4.120 0.000 0.000 0.282 17 V C 1.180 177.277 176.094 0.005 0.000 1.031 17 V CA 0.518 62.817 62.300 -0.002 0.000 0.881 17 V CB 1.188 33.005 31.823 -0.009 0.000 0.982 17 V HN 1.133 nan 8.190 nan 0.000 0.451 18 G N 3.659 112.466 108.800 0.011 0.000 2.160 18 G HA2 -0.154 3.806 3.960 0.000 0.000 0.251 18 G HA3 -0.154 3.806 3.960 0.000 0.000 0.251 18 G C 0.482 175.400 174.900 0.030 0.000 1.008 18 G CA 0.295 45.405 45.100 0.017 0.000 0.724 18 G HN 1.265 nan 8.290 nan 0.000 0.514 19 G N -0.908 107.912 108.800 0.032 0.000 2.849 19 G HA2 0.814 4.774 3.960 0.000 0.000 0.174 19 G HA3 0.814 4.774 3.960 0.000 0.000 0.174 19 G C -0.036 174.898 174.900 0.057 0.000 1.370 19 G CA 0.365 45.499 45.100 0.057 0.000 1.040 19 G HN 1.285 nan 8.290 nan 0.000 0.582 20 Q N -1.581 118.258 119.800 0.065 0.000 2.565 20 Q HA 0.502 4.842 4.340 0.000 0.000 0.294 20 Q C -1.102 174.918 176.000 0.033 0.000 1.005 20 Q CA -0.858 54.976 55.803 0.051 0.000 0.771 20 Q CB 1.768 30.547 28.738 0.067 0.000 1.486 20 Q HN 0.516 nan 8.270 nan 0.000 0.422 21 E N 0.406 120.617 120.200 0.018 0.000 2.373 21 E HA 0.432 4.782 4.350 0.000 0.000 0.267 21 E C -0.958 175.637 176.600 -0.010 0.000 1.032 21 E CA -0.174 56.223 56.400 -0.006 0.000 0.889 21 E CB 0.912 30.610 29.700 -0.003 0.000 0.984 21 E HN 0.600 nan 8.360 nan 0.000 0.425 22 A N 5.259 128.064 122.820 -0.026 0.000 2.327 22 A HA 0.418 4.738 4.320 0.000 0.000 0.283 22 A C -2.327 175.189 177.584 -0.112 0.000 1.127 22 A CA -1.543 50.483 52.037 -0.017 0.000 0.810 22 A CB 0.405 19.473 19.000 0.114 0.000 1.066 22 A HN 0.557 nan 8.150 nan 0.000 0.492 23 P HA 0.113 nan 4.420 nan 0.000 0.268 23 P C 0.461 177.618 177.300 -0.239 0.000 1.205 23 P CA -0.064 62.916 63.100 -0.200 0.000 0.771 23 P CB 0.476 32.026 31.700 -0.251 0.000 0.858 24 R N 1.379 121.773 120.500 -0.177 0.000 2.200 24 R HA -0.129 4.211 4.340 0.000 0.000 0.234 24 R C 1.867 178.034 176.300 -0.221 0.000 1.127 24 R CA 1.900 57.900 56.100 -0.167 0.000 0.989 24 R CB -0.598 29.639 30.300 -0.105 0.000 0.869 24 R HN 0.579 nan 8.270 nan 0.000 0.459 25 S N -0.062 115.480 115.700 -0.262 0.000 2.501 25 S HA 0.063 4.533 4.470 0.000 0.000 0.220 25 S C 0.644 174.952 174.600 -0.487 0.000 0.997 25 S CA 0.054 58.078 58.200 -0.294 0.000 0.919 25 S CB 0.253 63.319 63.200 -0.224 0.000 0.778 25 S HN -0.057 nan 8.310 nan 0.000 0.523 26 K N 1.191 121.159 120.400 -0.720 0.000 2.154 26 K HA 0.163 4.483 4.320 0.000 0.000 0.264 26 K C -0.320 175.487 176.600 -1.322 0.000 1.008 26 K CA -0.457 55.019 56.287 -1.351 0.000 0.937 26 K CB -0.077 31.211 32.500 -2.019 0.000 1.002 26 K HN 0.626 nan 8.250 nan 0.000 0.469 27 W N 0.512 121.171 121.300 -1.069 0.000 5.721 27 W HA -0.122 4.539 4.660 0.000 0.000 0.406 27 W C -1.463 174.240 176.519 -1.361 0.000 1.576 27 W CA -0.512 55.876 57.345 -1.595 0.000 0.977 27 W CB -1.836 27.041 29.460 -0.971 0.000 2.771 27 W HN 0.528 nan 8.180 nan 0.000 1.435 28 P HA -0.156 nan 4.420 nan 0.000 0.239 28 P C 1.057 178.126 177.300 -0.385 0.000 1.184 28 P CA 1.937 64.658 63.100 -0.632 0.000 0.760 28 P CB -0.277 31.019 31.700 -0.675 0.000 0.884 29 W N -0.906 120.328 121.300 -0.110 0.000 3.114 29 W HA 0.372 5.032 4.660 0.000 0.000 0.279 29 W C 0.678 177.203 176.519 0.009 0.000 1.277 29 W CA -0.517 56.807 57.345 -0.035 0.000 1.630 29 W CB -1.461 27.999 29.460 -0.001 0.000 1.087 29 W HN -0.179 nan 8.180 nan 0.000 0.637 30 Q N 2.943 122.756 119.800 0.021 0.000 2.286 30 Q HA 0.266 4.607 4.340 0.000 0.000 0.290 30 Q C -0.135 175.969 176.000 0.175 0.000 1.049 30 Q CA 0.295 56.152 55.803 0.091 0.000 0.923 30 Q CB 0.914 29.586 28.738 -0.109 0.000 1.183 30 Q HN 0.288 nan 8.270 nan 0.000 0.383 31 V N 0.431 120.478 119.914 0.221 0.000 3.102 31 V HA 0.877 4.997 4.120 0.000 0.000 0.312 31 V C -0.838 175.422 176.094 0.276 0.000 1.135 31 V CA -0.631 61.792 62.300 0.206 0.000 1.022 31 V CB 2.179 34.068 31.823 0.110 0.000 1.056 31 V HN 0.708 nan 8.190 nan 0.000 0.436 32 S N 2.020 117.786 115.700 0.110 0.000 2.502 32 S HA 0.738 5.208 4.470 0.000 0.000 0.304 32 S C -0.839 173.691 174.600 -0.117 0.000 1.097 32 S CA -0.741 57.476 58.200 0.028 0.000 1.045 32 S CB 0.844 63.877 63.200 -0.278 0.000 1.019 32 S HN 0.813 nan 8.310 nan 0.000 0.481 33 L N 5.413 126.446 121.223 -0.317 0.000 2.275 33 L HA 0.634 4.975 4.340 0.000 0.000 0.288 33 L C 0.209 176.824 176.870 -0.425 0.000 1.046 33 L CA -0.858 53.707 54.840 -0.457 0.000 0.805 33 L CB 0.896 42.449 42.059 -0.842 0.000 1.193 33 L HN 0.509 nan 8.230 nan 0.000 0.426 34 R N 2.720 123.249 120.500 0.050 0.000 2.637 34 R HA 0.641 4.981 4.340 0.000 0.000 0.291 34 R C -0.984 175.695 176.300 0.630 0.000 0.963 34 R CA -0.784 55.522 56.100 0.344 0.000 0.901 34 R CB 2.678 33.185 30.300 0.344 0.000 1.160 34 R HN 0.370 nan 8.270 nan 0.000 0.457 35 V N 2.400 122.624 119.914 0.517 0.000 2.604 35 V HA 0.483 4.603 4.120 0.000 0.000 0.305 35 V C -0.401 175.625 176.094 -0.113 0.000 1.043 35 V CA -1.067 61.355 62.300 0.204 0.000 0.888 35 V CB 2.040 33.769 31.823 -0.157 0.000 0.995 35 V HN 0.753 nan 8.190 nan 0.000 0.429 36 R N 5.610 125.814 120.500 -0.494 0.000 2.389 36 R HA 0.373 4.713 4.340 0.000 0.000 0.295 36 R C -0.193 175.753 176.300 -0.590 0.000 1.075 36 R CA -0.116 55.358 56.100 -1.044 0.000 1.005 36 R CB 0.312 29.731 30.300 -1.469 0.000 0.987 36 R HN 0.846 nan 8.270 nan 0.000 0.452 37 Y N 1.834 121.993 120.300 -0.234 0.000 2.936 37 Y HA -0.192 4.359 4.550 0.000 0.000 0.353 37 Y C -0.587 175.153 175.900 -0.267 0.000 1.268 37 Y CA -0.594 57.371 58.100 -0.225 0.000 1.434 37 Y CB -0.091 38.275 38.460 -0.157 0.000 1.304 37 Y HN 0.587 nan 8.280 nan 0.000 0.674 38 W N 2.924 124.237 121.300 0.023 0.000 2.351 38 W HA 0.286 4.946 4.660 0.000 0.000 0.421 38 W C 0.278 176.807 176.519 0.017 0.000 1.000 38 W CA -0.475 56.867 57.345 -0.006 0.000 1.610 38 W CB 0.087 29.596 29.460 0.082 0.000 1.700 38 W HN 0.435 nan 8.180 nan 0.000 0.351 39 M N 3.012 122.508 119.600 -0.173 0.000 2.211 39 M HA 0.153 4.633 4.480 0.000 0.000 0.356 39 M C 0.280 176.716 176.300 0.227 0.000 1.216 39 M CA -0.549 54.681 55.300 -0.117 0.000 1.134 39 M CB 0.536 32.773 32.600 -0.604 0.000 1.564 39 M HN 0.362 nan 8.290 nan 0.000 0.463 40 H N 4.902 124.114 119.070 0.237 0.000 2.929 40 H HA 0.124 4.680 4.556 0.000 0.000 0.317 40 H C -0.350 175.044 175.328 0.110 0.000 1.031 40 H CA 0.875 56.946 56.048 0.038 0.000 1.466 40 H CB 0.297 29.982 29.762 -0.129 0.000 1.482 40 H HN 0.627 nan 8.280 nan 0.000 0.561 41 F N 1.056 120.696 119.950 -0.516 0.000 2.831 41 F HA 0.447 4.974 4.527 0.000 0.000 0.334 41 F C -0.555 174.993 175.800 -0.421 0.000 1.071 41 F CA -0.661 57.138 58.000 -0.335 0.000 1.172 41 F CB 0.037 38.933 39.000 -0.173 0.000 1.054 41 F HN 0.475 nan 8.300 nan 0.000 0.572 42 c N 0.417 118.256 118.600 -1.268 0.000 3.292 42 c HA 0.704 5.274 4.570 0.000 0.000 0.338 42 c C 0.626 174.436 174.090 -0.467 0.000 1.323 42 c CA -0.597 55.327 56.329 -0.676 0.000 1.232 42 c CB 1.107 43.303 42.510 -0.523 0.000 1.517 42 c HN 0.706 nan 8.230 nan 0.000 0.470 43 G N -0.063 108.687 108.800 -0.084 0.000 2.557 43 G HA2 0.825 4.785 3.960 0.000 0.000 0.302 43 G HA3 0.825 4.785 3.960 0.000 0.000 0.302 43 G C -0.169 174.723 174.900 -0.013 0.000 1.311 43 G CA 0.227 45.380 45.100 0.087 0.000 1.030 43 G HN 1.538 nan 8.290 nan 0.000 0.509 44 G N -1.758 107.076 108.800 0.057 0.000 2.495 44 G HA2 0.632 4.592 3.960 0.000 0.000 0.294 44 G HA3 0.632 4.592 3.960 0.000 0.000 0.294 44 G C -0.996 173.971 174.900 0.112 0.000 1.397 44 G CA 0.368 45.498 45.100 0.050 0.000 0.790 44 G HN 1.556 nan 8.290 nan 0.000 0.486 45 S N -1.042 114.731 115.700 0.123 0.000 2.541 45 S HA 0.644 5.114 4.470 0.000 0.000 0.280 45 S C -1.186 173.523 174.600 0.181 0.000 1.112 45 S CA -0.698 57.612 58.200 0.182 0.000 0.925 45 S CB 1.968 65.242 63.200 0.123 0.000 1.067 45 S HN 1.156 nan 8.310 nan 0.000 0.479 46 L N 3.633 124.997 121.223 0.235 0.000 2.325 46 L HA 0.480 4.821 4.340 0.000 0.000 0.284 46 L C 0.650 177.650 176.870 0.217 0.000 1.089 46 L CA -0.200 54.774 54.840 0.223 0.000 0.836 46 L CB 0.144 42.337 42.059 0.223 0.000 1.184 46 L HN 0.845 nan 8.230 nan 0.000 0.444 47 I N 1.380 122.085 120.570 0.225 0.000 4.057 47 I HA 0.336 4.506 4.170 0.000 0.000 0.334 47 I C 0.103 176.394 176.117 0.289 0.000 1.308 47 I CA -0.105 61.315 61.300 0.201 0.000 1.125 47 I CB -0.024 38.068 38.000 0.154 0.000 1.034 47 I HN 0.563 nan 8.210 nan 0.000 0.401 48 H N 1.012 120.213 119.070 0.218 0.000 3.094 48 H HA 0.258 4.814 4.556 0.000 0.000 0.346 48 H C -2.779 172.686 175.328 0.228 0.000 1.238 48 H CA -0.932 55.257 56.048 0.236 0.000 1.209 48 H CB 2.173 32.119 29.762 0.306 0.000 1.911 48 H HN -0.311 nan 8.280 nan 0.000 0.540 49 P HA -0.130 nan 4.420 nan 0.000 0.221 49 P C 0.730 178.129 177.300 0.166 0.000 1.141 49 P CA 1.562 64.665 63.100 0.005 0.000 0.794 49 P CB 0.271 31.884 31.700 -0.145 0.000 0.764 50 Q N -3.645 116.428 119.800 0.455 0.000 2.140 50 Q HA 0.125 4.465 4.340 0.000 0.000 0.227 50 Q C -0.831 175.103 176.000 -0.109 0.000 0.798 50 Q CA -0.207 55.676 55.803 0.133 0.000 0.987 50 Q CB 0.498 29.279 28.738 0.071 0.000 1.161 50 Q HN 0.115 nan 8.270 nan 0.000 0.480 51 W N 0.186 121.620 121.300 0.222 0.000 2.656 51 W HA 0.564 5.224 4.660 0.000 0.000 0.327 51 W C -0.897 175.682 176.519 0.100 0.000 1.041 51 W CA -0.682 56.725 57.345 0.102 0.000 1.229 51 W CB 1.552 31.032 29.460 0.034 0.000 1.397 51 W HN -0.298 nan 8.180 nan 0.000 0.479 52 V N 4.864 124.945 119.914 0.279 0.000 2.483 52 V HA 0.415 4.535 4.120 0.000 0.000 0.295 52 V C -0.667 175.546 176.094 0.198 0.000 1.035 52 V CA -1.050 61.367 62.300 0.195 0.000 0.896 52 V CB 1.453 33.340 31.823 0.105 0.000 0.986 52 V HN 0.356 nan 8.190 nan 0.000 0.447 53 L N 4.877 126.195 121.223 0.158 0.000 2.295 53 L HA 0.828 5.169 4.340 0.000 0.000 0.285 53 L C -0.038 176.880 176.870 0.080 0.000 1.035 53 L CA 1.055 55.973 54.840 0.130 0.000 0.806 53 L CB 1.625 43.752 42.059 0.113 0.000 1.214 53 L HN 0.852 nan 8.230 nan 0.000 0.426 54 T N 3.028 117.614 114.554 0.054 0.000 2.647 54 T HA 0.825 5.175 4.350 0.000 0.000 0.295 54 T C -1.387 173.275 174.700 -0.062 0.000 1.126 54 T CA -0.052 62.041 62.100 -0.012 0.000 1.040 54 T CB 1.151 69.996 68.868 -0.038 0.000 1.472 54 T HN 0.857 nan 8.240 nan 0.000 0.500 55 A N 0.536 123.268 122.820 -0.146 0.000 2.306 55 A HA 0.750 5.070 4.320 0.000 0.000 0.314 55 A C 1.439 178.816 177.584 -0.345 0.000 1.164 55 A CA 0.220 52.119 52.037 -0.230 0.000 0.822 55 A CB 0.484 19.349 19.000 -0.226 0.000 1.130 55 A HN 1.185 nan 8.150 nan 0.000 0.496 56 A N 1.352 123.899 122.820 -0.456 0.000 1.908 56 A HA -0.197 4.123 4.320 0.000 0.000 0.218 56 A C 1.850 179.065 177.584 -0.615 0.000 1.181 56 A CA 1.946 53.639 52.037 -0.574 0.000 0.627 56 A CB -1.115 17.355 19.000 -0.883 0.000 0.818 56 A HN 1.136 nan 8.150 nan 0.000 0.445 57 H N -1.395 117.210 119.070 -0.775 0.000 2.518 57 H HA -0.114 4.442 4.556 0.000 0.000 0.289 57 H C 1.883 177.165 175.328 -0.076 0.000 1.051 57 H CA 1.503 57.363 56.048 -0.313 0.000 1.280 57 H CB -0.829 28.875 29.762 -0.096 0.000 1.380 57 H HN 0.433 nan 8.280 nan 0.000 0.566 58 c N 1.246 119.492 118.600 -0.590 0.000 2.450 58 c HA 0.071 4.641 4.570 0.000 0.000 0.279 58 c C 1.283 175.376 174.090 0.006 0.000 1.335 58 c CA -0.287 55.894 56.329 -0.246 0.000 1.749 58 c CB -0.651 41.736 42.510 -0.206 0.000 1.963 58 c HN 0.332 nan 8.230 nan 0.000 0.501 59 L N 0.923 122.120 121.223 -0.043 0.000 2.431 59 L HA 0.314 4.655 4.340 0.000 0.000 0.260 59 L C 0.232 177.096 176.870 -0.011 0.000 1.098 59 L CA -0.315 54.521 54.840 -0.007 0.000 0.800 59 L CB -0.383 41.682 42.059 0.010 0.000 1.210 59 L HN 0.164 nan 8.230 nan 0.000 0.465 60 D N 0.316 120.714 120.400 -0.004 0.000 2.877 60 D HA -0.142 4.498 4.640 0.000 0.000 0.220 60 D C 1.314 177.625 176.300 0.018 0.000 1.089 60 D CA 0.532 54.536 54.000 0.007 0.000 0.811 60 D CB 0.637 41.440 40.800 0.005 0.000 1.162 60 D HN 0.426 nan 8.370 nan 0.000 0.513 61 L N 3.632 124.866 121.223 0.019 0.000 2.051 61 L HA -0.268 4.072 4.340 0.000 0.000 0.214 61 L C 2.398 179.294 176.870 0.043 0.000 1.076 61 L CA 1.704 56.558 54.840 0.023 0.000 0.758 61 L CB -0.601 41.462 42.059 0.007 0.000 0.890 61 L HN 0.611 nan 8.230 nan 0.000 0.433 62 A N -0.464 122.386 122.820 0.050 0.000 2.216 62 A HA -0.120 4.200 4.320 0.000 0.000 0.214 62 A C 2.066 179.753 177.584 0.171 0.000 1.160 62 A CA 1.634 53.723 52.037 0.086 0.000 0.725 62 A CB -0.744 18.296 19.000 0.068 0.000 0.784 62 A HN 0.557 nan 8.150 nan 0.000 0.472 63 T N -3.218 111.422 114.554 0.144 0.000 3.105 63 T HA 0.474 4.824 4.350 0.000 0.000 0.253 63 T C 0.043 174.931 174.700 0.313 0.000 1.047 63 T CA -0.062 62.148 62.100 0.183 0.000 0.944 63 T CB -0.294 68.592 68.868 0.031 0.000 1.016 63 T HN 0.271 nan 8.240 nan 0.000 0.544 64 L N 0.978 122.353 121.223 0.254 0.000 2.381 64 L HA 0.824 5.164 4.340 0.000 0.000 0.268 64 L C -1.204 175.706 176.870 0.068 0.000 0.997 64 L CA -0.749 54.232 54.840 0.236 0.000 0.818 64 L CB 1.849 44.002 42.059 0.157 0.000 1.310 64 L HN -0.138 nan 8.230 nan 0.000 0.416 65 R N 2.980 123.482 120.500 0.003 0.000 2.808 65 R HA 0.757 5.097 4.340 0.000 0.000 0.272 65 R C -1.616 174.620 176.300 -0.108 0.000 0.995 65 R CA -0.836 55.135 56.100 -0.215 0.000 0.917 65 R CB 2.208 32.145 30.300 -0.605 0.000 1.217 65 R HN 0.506 nan 8.270 nan 0.000 0.471 66 V N 1.754 121.591 119.914 -0.129 0.000 2.555 66 V HA 0.363 4.483 4.120 0.000 0.000 0.302 66 V C -0.513 175.520 176.094 -0.101 0.000 1.038 66 V CA -0.753 61.494 62.300 -0.089 0.000 0.887 66 V CB 1.899 33.685 31.823 -0.061 0.000 0.991 66 V HN 0.577 nan 8.190 nan 0.000 0.434 67 Q N 3.949 123.698 119.800 -0.085 0.000 2.325 67 Q HA 0.505 4.845 4.340 0.000 0.000 0.270 67 Q C -1.211 174.765 176.000 -0.039 0.000 1.020 67 Q CA -0.448 55.302 55.803 -0.089 0.000 0.785 67 Q CB 1.433 30.088 28.738 -0.138 0.000 1.259 67 Q HN 0.523 nan 8.270 nan 0.000 0.452 68 L N 2.295 123.508 121.223 -0.018 0.000 2.475 68 L HA 0.402 4.742 4.340 0.000 0.000 0.250 68 L C 0.534 177.433 176.870 0.048 0.000 1.224 68 L CA -0.193 54.662 54.840 0.025 0.000 0.821 68 L CB -0.002 42.067 42.059 0.016 0.000 1.141 68 L HN 0.839 nan 8.230 nan 0.000 0.494 69 R N 1.457 122.001 120.500 0.072 0.000 2.489 69 R HA -0.121 4.220 4.340 0.000 0.000 0.287 69 R C -0.644 175.708 176.300 0.087 0.000 0.902 69 R CA 1.034 57.192 56.100 0.096 0.000 1.136 69 R CB -0.083 30.211 30.300 -0.010 0.000 0.872 69 R HN 0.580 nan 8.270 nan 0.000 0.421 70 E N 2.757 123.056 120.200 0.166 0.000 2.331 70 E HA 0.081 4.432 4.350 0.000 0.000 0.275 70 E C -0.302 176.403 176.600 0.175 0.000 0.895 70 E CA -0.920 55.550 56.400 0.117 0.000 0.753 70 E CB 1.852 31.565 29.700 0.021 0.000 1.216 70 E HN 0.543 nan 8.360 nan 0.000 0.434 71 Q N 0.523 120.362 119.800 0.065 0.000 2.123 71 Q HA -0.012 4.328 4.340 0.000 0.000 0.199 71 Q C -0.167 175.681 176.000 -0.253 0.000 0.966 71 Q CA 1.440 57.176 55.803 -0.112 0.000 0.845 71 Q CB 0.166 28.788 28.738 -0.193 0.000 0.907 71 Q HN 0.473 nan 8.270 nan 0.000 0.439 72 H N -0.786 118.395 119.070 0.185 0.000 2.727 72 H HA 0.333 4.889 4.556 0.000 0.000 0.330 72 H C -0.559 174.814 175.328 0.075 0.000 0.986 72 H CA -0.600 55.556 56.048 0.181 0.000 1.251 72 H CB 1.285 31.116 29.762 0.114 0.000 1.493 72 H HN 0.002 nan 8.280 nan 0.000 0.515 73 L N 3.917 125.110 121.223 -0.050 0.000 2.559 73 L HA -0.200 4.141 4.340 0.000 0.000 0.282 73 L C 0.256 176.972 176.870 -0.257 0.000 1.232 73 L CA 0.732 55.191 54.840 -0.634 0.000 0.885 73 L CB 0.001 41.242 42.059 -1.364 0.000 1.131 73 L HN 0.968 nan 8.230 nan 0.000 0.498 74 Y N 0.486 120.778 120.300 -0.013 0.000 4.545 74 Y HA -0.372 4.178 4.550 0.000 0.000 0.306 74 Y C 0.427 176.411 175.900 0.139 0.000 1.060 74 Y CA 0.968 59.112 58.100 0.073 0.000 1.834 74 Y CB -2.334 36.177 38.460 0.085 0.000 1.008 74 Y HN 0.563 nan 8.280 nan 0.000 0.436 80 D N 2.201 122.581 120.400 -0.034 0.000 2.533 80 D HA -0.024 4.616 4.640 0.000 0.000 0.236 80 D C 0.130 176.399 176.300 -0.053 0.000 1.137 80 D CA 1.037 55.020 54.000 -0.027 0.000 0.867 80 D CB 0.599 41.416 40.800 0.029 0.000 1.170 80 D HN 0.204 nan 8.370 nan 0.000 0.474 81 Q N 1.946 121.704 119.800 -0.069 0.000 3.429 81 Q HA 0.257 4.597 4.340 0.000 0.000 0.237 81 Q C -0.582 175.352 176.000 -0.110 0.000 0.932 81 Q CA -0.377 55.379 55.803 -0.079 0.000 0.731 81 Q CB 0.880 29.583 28.738 -0.058 0.000 1.383 81 Q HN 0.313 nan 8.270 nan 0.000 0.446 82 L N 2.198 123.322 121.223 -0.164 0.000 2.455 82 L HA 0.254 4.594 4.340 0.000 0.000 0.272 82 L C -0.168 176.571 176.870 -0.218 0.000 1.174 82 L CA 0.192 54.886 54.840 -0.243 0.000 0.869 82 L CB 0.197 41.988 42.059 -0.447 0.000 1.130 82 L HN 0.338 nan 8.230 nan 0.000 0.474 83 L N 5.558 126.667 121.223 -0.190 0.000 2.329 83 L HA 0.527 4.867 4.340 0.000 0.000 0.279 83 L C -2.095 174.679 176.870 -0.161 0.000 1.014 83 L CA -1.978 52.772 54.840 -0.150 0.000 0.814 83 L CB 2.015 44.013 42.059 -0.102 0.000 1.257 83 L HN 0.390 nan 8.230 nan 0.000 0.424 84 P HA 0.165 nan 4.420 nan 0.000 0.276 84 P C -0.892 176.345 177.300 -0.104 0.000 1.244 84 P CA -0.326 62.701 63.100 -0.123 0.000 0.801 84 P CB 1.769 33.409 31.700 -0.100 0.000 1.006 85 V N 1.811 121.672 119.914 -0.088 0.000 2.513 85 V HA 0.171 4.291 4.120 0.000 0.000 0.299 85 V C 1.451 177.492 176.094 -0.088 0.000 1.035 85 V CA 0.101 62.346 62.300 -0.093 0.000 0.889 85 V CB 1.432 33.219 31.823 -0.061 0.000 0.988 85 V HN 0.737 nan 8.190 nan 0.000 0.440 86 S N 3.880 119.506 115.700 -0.124 0.000 2.502 86 S HA 0.338 4.809 4.470 0.000 0.000 0.215 86 S C 0.608 175.153 174.600 -0.092 0.000 1.009 86 S CA -0.218 57.921 58.200 -0.103 0.000 0.908 86 S CB 0.339 63.468 63.200 -0.118 0.000 0.801 86 S HN 0.646 nan 8.310 nan 0.000 0.505 87 R N -0.134 120.295 120.500 -0.119 0.000 2.566 87 R HA 0.602 4.942 4.340 0.000 0.000 0.271 87 R C -2.192 174.078 176.300 -0.051 0.000 1.071 87 R CA -0.500 55.555 56.100 -0.075 0.000 0.915 87 R CB 1.491 31.741 30.300 -0.085 0.000 1.228 87 R HN 0.259 nan 8.270 nan 0.000 0.449 88 I N 5.609 126.175 120.570 -0.006 0.000 2.410 88 I HA 0.400 4.571 4.170 0.000 0.000 0.286 88 I C -0.557 175.575 176.117 0.026 0.000 1.009 88 I CA -0.600 60.712 61.300 0.020 0.000 1.111 88 I CB 1.850 39.865 38.000 0.025 0.000 1.262 88 I HN 0.453 nan 8.210 nan 0.000 0.443 89 I N 7.292 127.884 120.570 0.037 0.000 2.437 89 I HA 0.311 4.481 4.170 0.000 0.000 0.279 89 I C -0.447 175.767 176.117 0.161 0.000 1.028 89 I CA -0.703 60.603 61.300 0.011 0.000 1.142 89 I CB 1.550 39.378 38.000 -0.287 0.000 1.266 89 I HN 0.163 nan 8.210 nan 0.000 0.461 90 V N 4.903 124.893 119.914 0.128 0.000 2.465 90 V HA 0.136 4.256 4.120 0.000 0.000 0.279 90 V C 0.266 176.395 176.094 0.059 0.000 1.045 90 V CA -0.610 61.745 62.300 0.093 0.000 0.938 90 V CB 1.137 33.002 31.823 0.070 0.000 0.986 90 V HN 0.601 nan 8.190 nan 0.000 0.467 91 H N 8.515 127.434 119.070 -0.252 0.000 3.125 91 H HA 0.046 4.602 4.556 0.000 0.000 0.310 91 H C -1.202 174.043 175.328 -0.138 0.000 0.980 91 H CA -0.698 55.039 56.048 -0.518 0.000 1.422 91 H CB 1.061 30.272 29.762 -0.918 0.000 1.432 91 H HN 0.423 nan 8.280 nan 0.000 0.577 92 P HA -0.198 nan 4.420 nan 0.000 0.221 92 P C 0.674 178.007 177.300 0.055 0.000 1.145 92 P CA 1.084 64.140 63.100 -0.073 0.000 0.795 92 P CB 0.477 32.121 31.700 -0.093 0.000 0.775 93 Q N -1.210 118.718 119.800 0.212 0.000 2.435 93 Q HA 0.031 4.371 4.340 0.000 0.000 0.207 93 Q C 0.651 176.769 176.000 0.198 0.000 0.956 93 Q CA 0.027 55.979 55.803 0.249 0.000 0.917 93 Q CB -0.582 28.359 28.738 0.339 0.000 0.997 93 Q HN 0.333 nan 8.270 nan 0.000 0.497 94 F N 0.709 120.712 119.950 0.089 0.000 2.467 94 F HA 0.043 4.570 4.527 0.000 0.000 0.362 94 F C 0.700 176.579 175.800 0.132 0.000 1.090 94 F CA -0.247 57.783 58.000 0.050 0.000 1.202 94 F CB 0.405 39.397 39.000 -0.013 0.000 1.113 94 F HN -0.080 nan 8.300 nan 0.000 0.541 95 Y N 6.833 126.438 120.300 -1.158 0.000 2.784 95 Y HA 0.421 4.971 4.550 0.000 0.000 0.267 95 Y C -0.455 174.702 175.900 -1.239 0.000 1.117 95 Y CA 0.304 57.861 58.100 -0.904 0.000 1.231 95 Y CB 0.273 38.487 38.460 -0.410 0.000 1.441 95 Y HN 0.412 nan 8.280 nan 0.000 0.469 96 I N -2.357 117.460 120.570 -1.254 0.000 3.006 96 I HA 0.316 4.486 4.170 0.000 0.000 0.306 96 I C 0.496 176.494 176.117 -0.197 0.000 1.250 96 I CA -0.935 59.917 61.300 -0.746 0.000 0.996 96 I CB 2.113 39.810 38.000 -0.506 0.000 1.261 96 I HN 0.052 nan 8.210 nan 0.000 0.442 97 I N 1.152 121.769 120.570 0.079 0.000 2.087 97 I HA -0.312 3.858 4.170 0.000 0.000 0.240 97 I C 2.018 178.115 176.117 -0.033 0.000 1.054 97 I CA 2.051 63.418 61.300 0.112 0.000 1.311 97 I CB -0.320 37.673 38.000 -0.012 0.000 1.024 97 I HN 0.778 nan 8.210 nan 0.000 0.402 98 Q N 0.052 119.760 119.800 -0.152 0.000 2.515 98 Q HA -0.142 4.198 4.340 0.000 0.000 0.215 98 Q C 1.454 177.371 176.000 -0.138 0.000 0.983 98 Q CA 1.556 57.239 55.803 -0.200 0.000 0.905 98 Q CB -0.556 28.037 28.738 -0.240 0.000 0.961 98 Q HN 0.648 nan 8.270 nan 0.000 0.503 99 T N -3.974 110.524 114.554 -0.094 0.000 3.228 99 T HA 0.561 4.911 4.350 0.000 0.000 0.278 99 T C 0.853 175.534 174.700 -0.032 0.000 1.014 99 T CA -0.108 61.951 62.100 -0.068 0.000 0.904 99 T CB 0.103 68.938 68.868 -0.055 0.000 1.110 99 T HN 0.355 nan 8.240 nan 0.000 0.541 100 G N 1.497 110.292 108.800 -0.010 0.000 2.645 100 G HA2 0.205 4.165 3.960 0.000 0.000 0.246 100 G HA3 0.205 4.165 3.960 0.000 0.000 0.246 100 G C 0.548 175.493 174.900 0.076 0.000 1.322 100 G CA 0.365 45.474 45.100 0.014 0.000 0.898 100 G HN 1.716 nan 8.290 nan 0.000 0.573 101 A N -1.628 121.179 122.820 -0.021 0.000 2.798 101 A HA -0.154 4.166 4.320 0.000 0.000 0.282 101 A C 0.797 178.214 177.584 -0.279 0.000 1.464 101 A CA 2.256 54.094 52.037 -0.332 0.000 0.844 101 A CB -1.589 17.306 19.000 -0.175 0.000 1.006 101 A HN 2.212 nan 8.150 nan 0.000 0.577 102 D N 0.086 120.387 120.400 -0.166 0.000 2.508 102 D HA 0.537 5.177 4.640 0.000 0.000 0.224 102 D C -0.183 175.906 176.300 -0.351 0.000 1.171 102 D CA 0.551 54.380 54.000 -0.285 0.000 1.006 102 D CB -0.374 40.371 40.800 -0.091 0.000 1.073 102 D HN 0.654 nan 8.370 nan 0.000 0.513 103 I N 0.885 121.185 120.570 -0.451 0.000 2.918 103 I HA 0.679 4.849 4.170 0.000 0.000 0.301 103 I C -1.828 174.149 176.117 -0.234 0.000 1.312 103 I CA -0.558 60.544 61.300 -0.329 0.000 1.007 103 I CB 1.775 39.521 38.000 -0.423 0.000 1.281 103 I HN 0.290 nan 8.210 nan 0.000 0.440 104 A N 6.006 128.828 122.820 0.003 0.000 2.586 104 A HA 0.829 5.149 4.320 0.000 0.000 0.290 104 A C -2.322 175.413 177.584 0.252 0.000 1.086 104 A CA -0.537 51.602 52.037 0.171 0.000 0.665 104 A CB 1.651 20.667 19.000 0.026 0.000 1.279 104 A HN 0.599 nan 8.150 nan 0.000 0.423 105 L N 0.120 121.500 121.223 0.262 0.000 2.388 105 L HA 0.666 5.006 4.340 0.000 0.000 0.264 105 L C -1.573 175.426 176.870 0.216 0.000 0.998 105 L CA -0.829 54.155 54.840 0.240 0.000 0.817 105 L CB 2.091 44.254 42.059 0.174 0.000 1.338 105 L HN 0.568 nan 8.230 nan 0.000 0.414 106 L N 2.365 123.716 121.223 0.214 0.000 2.356 106 L HA 0.415 4.755 4.340 0.000 0.000 0.277 106 L C -0.233 176.567 176.870 -0.116 0.000 0.996 106 L CA -0.169 54.704 54.840 0.055 0.000 0.822 106 L CB 1.784 43.858 42.059 0.026 0.000 1.256 106 L HN 0.488 nan 8.230 nan 0.000 0.413 107 E N 3.911 123.853 120.200 -0.430 0.000 2.146 107 E HA 0.421 4.771 4.350 0.000 0.000 0.282 107 E C -0.971 175.327 176.600 -0.505 0.000 0.989 107 E CA -0.618 55.186 56.400 -0.993 0.000 0.799 107 E CB 0.868 29.781 29.700 -1.311 0.000 1.088 107 E HN 0.513 nan 8.360 nan 0.000 0.397 108 L N 4.157 125.128 121.223 -0.419 0.000 2.426 108 L HA 0.071 4.411 4.340 0.000 0.000 0.271 108 L C 1.598 178.340 176.870 -0.214 0.000 1.169 108 L CA 0.140 54.841 54.840 -0.231 0.000 0.836 108 L CB 0.587 42.557 42.059 -0.148 0.000 1.112 108 L HN 0.771 nan 8.230 nan 0.000 0.465 109 E N 0.858 120.970 120.200 -0.147 0.000 2.267 109 E HA -0.175 4.175 4.350 0.000 0.000 0.197 109 E C 0.067 176.613 176.600 -0.092 0.000 0.998 109 E CA 1.089 57.422 56.400 -0.112 0.000 0.830 109 E CB 0.410 30.059 29.700 -0.086 0.000 0.751 109 E HN 0.533 nan 8.360 nan 0.000 0.491 110 E N -1.081 119.066 120.200 -0.088 0.000 2.413 110 E HA 0.356 4.706 4.350 0.000 0.000 0.277 110 E C -2.774 173.799 176.600 -0.045 0.000 0.958 110 E CA -2.410 53.956 56.400 -0.056 0.000 0.779 110 E CB 1.951 31.626 29.700 -0.042 0.000 1.278 110 E HN -0.183 nan 8.360 nan 0.000 0.456 111 P HA 0.231 nan 4.420 nan 0.000 0.281 111 P C -0.920 176.385 177.300 0.008 0.000 1.249 111 P CA -0.665 62.445 63.100 0.016 0.000 0.810 111 P CB 0.801 32.525 31.700 0.041 0.000 1.008 112 V N -0.528 119.397 119.914 0.019 0.000 2.617 112 V HA 0.479 4.599 4.120 0.000 0.000 0.298 112 V C 0.105 176.212 176.094 0.021 0.000 1.048 112 V CA -0.814 61.495 62.300 0.016 0.000 0.964 112 V CB 1.023 32.862 31.823 0.027 0.000 1.004 112 V HN 0.258 nan 8.190 nan 0.000 0.466 113 N N 3.842 122.552 118.700 0.017 0.000 2.400 113 N HA 0.282 5.022 4.740 0.000 0.000 0.267 113 N C 0.042 175.573 175.510 0.035 0.000 1.208 113 N CA -0.086 52.976 53.050 0.020 0.000 0.951 113 N CB -0.188 38.307 38.487 0.014 0.000 1.227 113 N HN 0.853 nan 8.380 nan 0.000 0.488 114 I N 0.384 120.980 120.570 0.042 0.000 2.556 114 I HA 0.293 4.463 4.170 0.000 0.000 0.284 114 I C 0.590 176.747 176.117 0.068 0.000 1.114 114 I CA -0.175 61.167 61.300 0.071 0.000 1.418 114 I CB 0.627 38.667 38.000 0.068 0.000 1.394 114 I HN 0.385 nan 8.210 nan 0.000 0.552 115 S N 2.832 118.591 115.700 0.099 0.000 3.121 115 S HA 0.435 4.905 4.470 0.000 0.000 0.324 115 S C 0.679 175.368 174.600 0.147 0.000 1.192 115 S CA 0.024 58.275 58.200 0.084 0.000 0.937 115 S CB 1.038 64.270 63.200 0.052 0.000 1.336 115 S HN 0.711 nan 8.310 nan 0.000 0.664 116 S N 0.592 116.355 115.700 0.106 0.000 2.425 116 S HA 0.136 4.606 4.470 0.000 0.000 0.225 116 S C 1.715 176.367 174.600 0.086 0.000 1.024 116 S CA 0.057 58.335 58.200 0.130 0.000 0.951 116 S CB -0.508 62.725 63.200 0.056 0.000 0.796 116 S HN 0.625 nan 8.310 nan 0.000 0.498 117 R N 0.547 121.062 120.500 0.025 0.000 2.119 117 R HA 0.223 4.563 4.340 0.000 0.000 0.222 117 R C -0.341 175.911 176.300 -0.080 0.000 1.088 117 R CA 0.672 56.747 56.100 -0.042 0.000 0.984 117 R CB 0.015 30.299 30.300 -0.026 0.000 0.884 117 R HN 0.223 nan 8.270 nan 0.000 0.447 118 V N 2.686 122.590 119.914 -0.016 0.000 2.524 118 V HA 0.242 4.362 4.120 0.000 0.000 0.297 118 V C -0.616 175.531 176.094 0.088 0.000 1.035 118 V CA -0.783 61.501 62.300 -0.027 0.000 0.867 118 V CB 1.421 33.248 31.823 0.008 0.000 1.004 118 V HN 0.392 nan 8.190 nan 0.000 0.426 119 H N 1.649 120.782 119.070 0.105 0.000 2.933 119 H HA 0.555 5.111 4.556 0.000 0.000 0.310 119 H C -0.483 175.000 175.328 0.258 0.000 1.351 119 H CA -0.354 55.783 56.048 0.148 0.000 1.137 119 H CB 1.786 31.626 29.762 0.130 0.000 1.853 119 H HN 0.522 nan 8.280 nan 0.000 0.539 120 T N -0.645 114.192 114.554 0.472 0.000 2.899 120 T HA 0.371 4.722 4.350 0.000 0.000 0.295 120 T C 0.232 175.197 174.700 0.442 0.000 1.033 120 T CA -0.581 61.749 62.100 0.382 0.000 1.084 120 T CB 1.347 70.360 68.868 0.242 0.000 0.979 120 T HN 0.435 nan 8.240 nan 0.000 0.532 121 V N 3.811 123.812 119.914 0.144 0.000 2.713 121 V HA 0.572 4.692 4.120 0.000 0.000 0.307 121 V C 0.012 176.046 176.094 -0.100 0.000 1.052 121 V CA -1.350 60.772 62.300 -0.297 0.000 0.967 121 V CB 1.551 32.644 31.823 -1.217 0.000 1.019 121 V HN 1.092 nan 8.190 nan 0.000 0.459 122 M N 5.569 125.127 119.600 -0.070 0.000 2.249 122 M HA 0.469 4.949 4.480 0.000 0.000 0.351 122 M C -0.885 175.431 176.300 0.027 0.000 1.180 122 M CA -0.393 54.925 55.300 0.031 0.000 1.127 122 M CB 0.977 33.623 32.600 0.077 0.000 1.546 122 M HN 0.594 nan 8.290 nan 0.000 0.461 123 L N 5.830 127.099 121.223 0.076 0.000 2.439 123 L HA 0.496 4.836 4.340 0.000 0.000 0.261 123 L C -1.991 174.966 176.870 0.146 0.000 1.153 123 L CA -1.860 53.040 54.840 0.100 0.000 0.808 123 L CB 0.402 42.529 42.059 0.113 0.000 1.126 123 L HN 0.556 nan 8.230 nan 0.000 0.460 124 P HA 0.345 nan 4.420 nan 0.000 0.278 124 P C -2.721 174.670 177.300 0.151 0.000 1.266 124 P CA -1.927 61.309 63.100 0.226 0.000 0.807 124 P CB 0.234 32.196 31.700 0.437 0.000 1.094 125 P HA 0.124 nan 4.420 nan 0.000 0.275 125 P C 0.770 178.099 177.300 0.048 0.000 1.227 125 P CA -0.002 63.129 63.100 0.052 0.000 0.781 125 P CB 0.203 31.907 31.700 0.006 0.000 0.906 126 A N 2.624 125.476 122.820 0.053 0.000 2.032 126 A HA -0.223 4.097 4.320 0.000 0.000 0.221 126 A C 2.028 179.618 177.584 0.011 0.000 1.165 126 A CA 2.418 54.480 52.037 0.042 0.000 0.645 126 A CB -1.571 17.445 19.000 0.027 0.000 0.807 126 A HN 0.618 nan 8.150 nan 0.000 0.453 127 S N -0.481 115.211 115.700 -0.013 0.000 2.453 127 S HA -0.018 4.452 4.470 0.000 0.000 0.231 127 S C 0.802 175.354 174.600 -0.082 0.000 1.005 127 S CA 0.630 58.808 58.200 -0.038 0.000 0.949 127 S CB -0.293 62.883 63.200 -0.040 0.000 0.774 127 S HN 0.519 nan 8.310 nan 0.000 0.510 128 E N 2.927 123.047 120.200 -0.133 0.000 2.415 128 E HA 0.114 4.464 4.350 0.000 0.000 0.260 128 E C 0.954 177.365 176.600 -0.315 0.000 1.016 128 E CA 0.633 56.833 56.400 -0.333 0.000 0.924 128 E CB 0.775 30.158 29.700 -0.528 0.000 0.961 128 E HN 0.416 nan 8.360 nan 0.000 0.459 129 T N 1.949 116.325 114.554 -0.296 0.000 3.023 129 T HA 0.121 4.472 4.350 0.000 0.000 0.253 129 T C 0.135 174.841 174.700 0.009 0.000 1.038 129 T CA -0.253 61.797 62.100 -0.084 0.000 0.962 129 T CB -0.457 68.397 68.868 -0.023 0.000 1.018 129 T HN 0.433 nan 8.240 nan 0.000 0.521 130 F N 2.057 122.018 119.950 0.018 0.000 2.555 130 F HA -0.095 4.432 4.527 0.000 0.000 0.252 130 F C -2.033 173.765 175.800 -0.002 0.000 1.036 130 F CA -0.451 57.554 58.000 0.008 0.000 0.963 130 F CB -1.798 37.204 39.000 0.004 0.000 1.076 130 F HN 0.252 nan 8.300 nan 0.000 0.832 131 P HA 0.210 nan 4.420 nan 0.000 0.274 131 P C -2.316 175.014 177.300 0.050 0.000 1.237 131 P CA -1.351 61.780 63.100 0.052 0.000 0.793 131 P CB 0.672 32.384 31.700 0.019 0.000 0.977 132 P HA -0.040 nan 4.420 nan 0.000 0.270 132 P C 1.150 178.456 177.300 0.011 0.000 1.216 132 P CA 1.529 64.635 63.100 0.010 0.000 0.788 132 P CB -0.292 31.407 31.700 -0.001 0.000 0.883 133 G N -0.573 108.226 108.800 -0.003 0.000 2.245 133 G HA2 -0.335 3.625 3.960 0.000 0.000 0.264 133 G HA3 -0.335 3.625 3.960 0.000 0.000 0.264 133 G C 0.279 175.182 174.900 0.004 0.000 0.985 133 G CA 0.408 45.505 45.100 -0.004 0.000 0.625 133 G HN 0.578 nan 8.290 nan 0.000 0.536 134 M N 3.201 122.816 119.600 0.026 0.000 2.239 134 M HA 0.453 4.933 4.480 0.000 0.000 0.348 134 M C -1.776 174.541 176.300 0.029 0.000 1.239 134 M CA -1.753 53.583 55.300 0.060 0.000 1.114 134 M CB 0.492 33.175 32.600 0.137 0.000 1.641 134 M HN 0.054 nan 8.290 nan 0.000 0.453 135 P HA 0.197 nan 4.420 nan 0.000 0.279 135 P C -1.438 175.922 177.300 0.100 0.000 1.318 135 P CA -0.273 62.834 63.100 0.012 0.000 0.819 135 P CB -0.128 31.652 31.700 0.133 0.000 0.927 136 c N 4.291 122.812 118.600 -0.131 0.000 2.712 136 c HA 0.609 5.179 4.570 0.000 0.000 0.308 136 c C -0.350 173.622 174.090 -0.197 0.000 1.201 136 c CA -0.599 55.743 56.329 0.021 0.000 1.554 136 c CB 1.872 44.342 42.510 -0.066 0.000 2.117 136 c HN 0.580 nan 8.230 nan 0.000 0.480 137 W N 1.275 122.592 121.300 0.028 0.000 2.819 137 W HA 0.632 5.292 4.660 0.000 0.000 0.337 137 W C -1.148 175.210 176.519 -0.269 0.000 1.077 137 W CA -0.504 56.767 57.345 -0.123 0.000 1.226 137 W CB 2.088 31.433 29.460 -0.191 0.000 1.419 137 W HN 0.392 nan 8.180 nan 0.000 0.502 138 V N 2.102 122.002 119.914 -0.024 0.000 2.483 138 V HA 0.583 4.703 4.120 0.000 0.000 0.295 138 V C 0.227 176.197 176.094 -0.206 0.000 1.035 138 V CA -0.543 61.719 62.300 -0.062 0.000 0.896 138 V CB 1.274 33.133 31.823 0.060 0.000 0.986 138 V HN 0.554 nan 8.190 nan 0.000 0.447 139 T N 0.500 114.862 114.554 -0.319 0.000 2.906 139 T HA 0.972 5.322 4.350 0.000 0.000 0.295 139 T C -0.130 174.337 174.700 -0.388 0.000 1.061 139 T CA -0.196 61.625 62.100 -0.465 0.000 1.000 139 T CB 2.110 70.475 68.868 -0.838 0.000 1.103 139 T HN 1.595 nan 8.240 nan 0.000 0.486 140 G N -0.212 108.281 108.800 -0.512 0.000 2.324 140 G HA2 0.327 4.287 3.960 0.000 0.000 0.293 140 G HA3 0.327 4.287 3.960 0.000 0.000 0.293 140 G C -1.348 173.200 174.900 -0.587 0.000 1.297 140 G CA -0.834 43.948 45.100 -0.530 0.000 0.853 140 G HN 0.673 nan 8.290 nan 0.000 0.535 141 W N 1.339 122.533 121.300 -0.177 0.000 3.067 141 W HA 0.419 5.079 4.660 0.000 0.000 0.417 141 W C 1.111 177.544 176.519 -0.144 0.000 1.029 141 W CA -0.188 57.013 57.345 -0.240 0.000 1.992 141 W CB 0.672 29.792 29.460 -0.567 0.000 1.122 141 W HN 0.833 nan 8.180 nan 0.000 0.681 142 G N 0.973 109.823 108.800 0.083 0.000 2.683 142 G HA2 0.038 3.998 3.960 0.000 0.000 0.260 142 G HA3 0.038 3.998 3.960 0.000 0.000 0.260 142 G C -0.143 174.806 174.900 0.082 0.000 1.238 142 G CA -0.298 44.859 45.100 0.096 0.000 0.934 142 G HN -0.134 nan 8.290 nan 0.000 0.534 143 D N -0.994 119.447 120.400 0.069 0.000 2.419 143 D HA 0.117 4.757 4.640 0.000 0.000 0.236 143 D C 1.581 177.905 176.300 0.040 0.000 1.165 143 D CA 0.053 54.091 54.000 0.063 0.000 0.882 143 D CB 1.509 42.334 40.800 0.042 0.000 1.201 143 D HN 0.216 nan 8.370 nan 0.000 0.443 144 V N -2.065 117.876 119.914 0.047 0.000 3.649 144 V HA 0.224 4.344 4.120 0.000 0.000 0.275 144 V C 0.446 176.551 176.094 0.018 0.000 1.281 144 V CA 0.383 62.701 62.300 0.031 0.000 1.143 144 V CB -0.047 31.800 31.823 0.041 0.000 0.892 144 V HN 0.411 nan 8.190 nan 0.000 0.441 145 D N -0.652 119.757 120.400 0.015 0.000 2.769 145 D HA 0.149 4.789 4.640 0.000 0.000 0.309 145 D C -1.337 174.964 176.300 0.002 0.000 1.315 145 D CA -0.626 53.378 54.000 0.006 0.000 0.780 145 D CB 1.243 42.049 40.800 0.011 0.000 1.312 145 D HN 0.111 nan 8.370 nan 0.000 0.437 146 N N 2.090 120.788 118.700 -0.004 0.000 2.447 146 N HA 0.125 4.865 4.740 0.000 0.000 0.263 146 N C -0.285 175.230 175.510 0.008 0.000 1.226 146 N CA 0.625 53.672 53.050 -0.006 0.000 0.906 146 N CB 0.269 38.753 38.487 -0.005 0.000 1.060 146 N HN 0.355 nan 8.380 nan 0.000 0.468 150 P HA 0.130 nan 4.420 nan 0.000 0.272 150 P C 0.511 177.911 177.300 0.167 0.000 1.230 150 P CA -0.692 62.489 63.100 0.135 0.000 0.788 150 P CB 0.657 32.452 31.700 0.159 0.000 0.949 151 L N 4.821 126.175 121.223 0.217 0.000 2.347 151 L HA 0.143 4.483 4.340 0.000 0.000 0.172 151 L C -1.093 175.976 176.870 0.331 0.000 1.009 151 L CA -0.240 54.755 54.840 0.259 0.000 0.974 151 L CB -1.670 40.588 42.059 0.332 0.000 1.427 151 L HN 0.423 nan 8.230 nan 0.000 0.507 152 P HA -0.222 nan 4.420 nan 0.000 0.274 152 P C -0.523 176.728 177.300 -0.082 0.000 1.315 152 P CA 0.455 63.306 63.100 -0.415 0.000 0.750 152 P CB -1.143 30.318 31.700 -0.398 0.000 1.153 153 F N -2.989 117.085 119.950 0.207 0.000 2.807 153 F HA -0.134 4.393 4.527 0.000 0.000 0.297 153 F C -1.679 174.326 175.800 0.341 0.000 1.024 153 F CA -0.834 57.310 58.000 0.240 0.000 1.008 153 F CB -2.778 36.307 39.000 0.141 0.000 1.142 153 F HN 0.209 nan 8.300 nan 0.000 0.829 154 P HA 0.258 nan 4.420 nan 0.000 0.275 154 P C 0.037 177.425 177.300 0.147 0.000 1.227 154 P CA -0.423 62.788 63.100 0.184 0.000 0.781 154 P CB 1.704 33.463 31.700 0.098 0.000 0.906 155 L N 3.760 125.003 121.223 0.033 0.000 2.513 155 L HA 0.096 4.437 4.340 0.000 0.000 0.272 155 L C 0.328 177.007 176.870 -0.319 0.000 1.187 155 L CA 0.906 55.449 54.840 -0.494 0.000 0.895 155 L CB -0.437 41.333 42.059 -0.482 0.000 1.147 155 L HN 0.298 nan 8.230 nan 0.000 0.483 156 K N 4.391 124.575 120.400 -0.359 0.000 2.168 156 K HA 0.545 4.866 4.320 0.000 0.000 0.239 156 K C -0.989 175.498 176.600 -0.187 0.000 0.999 156 K CA -0.797 55.383 56.287 -0.177 0.000 0.900 156 K CB 1.560 34.001 32.500 -0.099 0.000 1.111 156 K HN 0.770 nan 8.250 nan 0.000 0.452 157 Q N -0.647 119.122 119.800 -0.052 0.000 2.416 157 Q HA 0.699 5.039 4.340 0.000 0.000 0.281 157 Q C -1.721 174.361 176.000 0.136 0.000 1.067 157 Q CA -1.030 54.775 55.803 0.003 0.000 0.809 157 Q CB 2.342 31.162 28.738 0.137 0.000 1.418 157 Q HN 0.316 nan 8.270 nan 0.000 0.411 158 V N 0.875 120.912 119.914 0.206 0.000 2.924 158 V HA 0.445 4.565 4.120 0.000 0.000 0.300 158 V C -1.601 174.516 176.094 0.039 0.000 1.227 158 V CA -0.667 61.731 62.300 0.163 0.000 0.954 158 V CB 2.314 34.165 31.823 0.047 0.000 1.055 158 V HN 0.853 nan 8.190 nan 0.000 0.429 159 K N 4.436 124.717 120.400 -0.197 0.000 2.276 159 K HA 0.723 5.044 4.320 0.000 0.000 0.283 159 K C -0.773 175.596 176.600 -0.386 0.000 1.044 159 K CA -0.348 55.480 56.287 -0.765 0.000 0.944 159 K CB 1.392 33.363 32.500 -0.881 0.000 1.012 159 K HN 0.762 nan 8.250 nan 0.000 0.472 160 V N 1.661 121.351 119.914 -0.374 0.000 2.823 160 V HA 0.617 4.737 4.120 0.000 0.000 0.312 160 V C -2.613 173.364 176.094 -0.195 0.000 1.072 160 V CA -2.448 59.726 62.300 -0.210 0.000 0.937 160 V CB 1.445 33.188 31.823 -0.134 0.000 1.013 160 V HN 0.771 nan 8.190 nan 0.000 0.430 161 P HA 0.306 nan 4.420 nan 0.000 0.286 161 P C -0.494 176.757 177.300 -0.081 0.000 1.321 161 P CA -0.091 62.950 63.100 -0.097 0.000 0.790 161 P CB 1.318 32.978 31.700 -0.066 0.000 0.897 162 I N 5.949 126.470 120.570 -0.082 0.000 2.441 162 I HA 0.175 4.345 4.170 0.000 0.000 0.287 162 I C 0.224 176.322 176.117 -0.032 0.000 1.049 162 I CA -0.620 60.639 61.300 -0.068 0.000 1.381 162 I CB 0.534 38.498 38.000 -0.059 0.000 1.409 162 I HN 0.425 nan 8.210 nan 0.000 0.523 163 M N 6.285 125.870 119.600 -0.024 0.000 2.849 163 M HA 0.592 5.072 4.480 0.000 0.000 0.299 163 M C -0.547 175.729 176.300 -0.040 0.000 1.223 163 M CA -0.825 54.456 55.300 -0.030 0.000 0.856 163 M CB 1.408 33.989 32.600 -0.031 0.000 1.680 163 M HN 0.395 nan 8.290 nan 0.000 0.506 164 E N 0.828 120.967 120.200 -0.102 0.000 2.277 164 E HA 0.198 4.548 4.350 0.000 0.000 0.274 164 E C -0.093 176.391 176.600 -0.194 0.000 1.022 164 E CA -0.486 55.824 56.400 -0.150 0.000 0.853 164 E CB 1.132 30.686 29.700 -0.243 0.000 1.086 164 E HN 0.661 nan 8.360 nan 0.000 0.397 165 N N 1.309 119.955 118.700 -0.091 0.000 2.037 165 N HA -0.255 4.485 4.740 0.000 0.000 0.196 165 N C 1.622 177.109 175.510 -0.038 0.000 1.034 165 N CA 2.061 55.093 53.050 -0.029 0.000 0.861 165 N CB -0.444 38.063 38.487 0.034 0.000 1.039 165 N HN 0.574 nan 8.380 nan 0.000 0.427 166 H N -0.685 118.407 119.070 0.038 0.000 2.421 166 H HA 0.089 4.645 4.556 0.000 0.000 0.298 166 H C 1.821 177.175 175.328 0.044 0.000 1.087 166 H CA 1.126 57.194 56.048 0.035 0.000 1.330 166 H CB -0.612 29.166 29.762 0.026 0.000 1.388 166 H HN 0.240 nan 8.280 nan 0.000 0.526 167 I N -0.052 120.257 120.570 -0.435 0.000 2.315 167 I HA -0.258 3.912 4.170 0.000 0.000 0.248 167 I C 2.527 178.624 176.117 -0.033 0.000 1.117 167 I CA 1.013 62.206 61.300 -0.178 0.000 1.404 167 I CB -0.468 37.386 38.000 -0.243 0.000 1.071 167 I HN 0.506 nan 8.210 nan 0.000 0.419 168 c N 1.064 119.655 118.600 -0.015 0.000 2.446 168 c HA -0.184 4.386 4.570 0.000 0.000 0.277 168 c C 2.564 176.769 174.090 0.192 0.000 1.275 168 c CA 1.517 57.911 56.329 0.108 0.000 1.727 168 c CB -0.862 41.724 42.510 0.128 0.000 2.010 168 c HN 0.554 nan 8.230 nan 0.000 0.486 169 D N 0.346 120.817 120.400 0.118 0.000 2.123 169 D HA -0.101 4.539 4.640 0.000 0.000 0.196 169 D C 2.201 178.581 176.300 0.133 0.000 0.992 169 D CA 1.847 55.917 54.000 0.117 0.000 0.833 169 D CB -0.092 40.753 40.800 0.075 0.000 0.954 169 D HN 0.549 nan 8.370 nan 0.000 0.455 170 A N 0.229 123.113 122.820 0.106 0.000 1.877 170 A HA -0.173 4.147 4.320 0.000 0.000 0.216 170 A C 2.144 179.770 177.584 0.069 0.000 1.186 170 A CA 1.599 53.685 52.037 0.083 0.000 0.620 170 A CB -0.545 18.501 19.000 0.078 0.000 0.822 170 A HN 0.164 nan 8.150 nan 0.000 0.443 171 K N -1.624 118.812 120.400 0.059 0.000 2.044 171 K HA -0.183 4.137 4.320 0.000 0.000 0.210 171 K C 1.750 178.324 176.600 -0.043 0.000 1.049 171 K CA 1.963 58.245 56.287 -0.008 0.000 0.927 171 K CB -0.373 32.102 32.500 -0.043 0.000 0.713 171 K HN 0.604 nan 8.250 nan 0.000 0.443 172 Y N 0.102 120.403 120.300 0.001 0.000 2.181 172 Y HA -0.161 4.390 4.550 0.000 0.000 0.253 172 Y C 0.132 176.024 175.900 -0.013 0.000 1.066 172 Y CA 1.592 59.686 58.100 -0.010 0.000 1.060 172 Y CB -0.412 38.029 38.460 -0.032 0.000 1.002 172 Y HN -0.282 nan 8.280 nan 0.000 0.475 173 V N 2.021 121.934 119.914 -0.003 0.000 4.015 173 V HA -0.311 nan 4.120 nan 0.000 0.524 173 V C 0.054 176.140 176.094 -0.013 0.000 0.686 173 V CA -0.152 62.142 62.300 -0.010 0.000 2.034 173 V CB -0.075 31.738 31.823 -0.016 0.000 2.413 173 V HN 0.231 8.420 8.190 -0.002 0.000 0.515 174 R N 6.293 126.783 120.500 -0.016 0.000 2.522 174 R HA 0.217 4.558 4.340 0.000 0.000 0.284 174 R C 1.146 177.414 176.300 -0.054 0.000 1.032 174 R CA 0.471 56.557 56.100 -0.023 0.000 1.049 174 R CB 0.266 30.555 30.300 -0.019 0.000 0.956 174 R HN 0.824 nan 8.270 nan 0.000 0.422 175 I N 4.725 125.252 120.570 -0.071 0.000 2.947 175 I HA 0.034 4.204 4.170 0.000 0.000 0.263 175 I C -0.108 175.889 176.117 -0.199 0.000 1.130 175 I CA -0.280 60.931 61.300 -0.149 0.000 1.448 175 I CB 0.697 38.599 38.000 -0.164 0.000 1.222 175 I HN 0.135 nan 8.210 nan 0.000 0.453 176 I N 1.022 121.503 120.570 -0.149 0.000 2.301 176 I HA 0.010 nan 4.170 nan 0.000 0.292 176 I C 0.350 176.418 176.117 -0.081 0.000 1.046 176 I CA -0.110 61.109 61.300 -0.135 0.000 1.282 176 I CB 0.398 38.351 38.000 -0.078 0.000 1.409 176 I HN -0.320 8.034 8.210 -0.086 -0.195 0.484 177 R N 6.819 127.259 120.500 -0.098 0.000 2.580 177 R HA 0.210 4.551 4.340 0.000 0.000 0.267 177 R C 0.571 176.818 176.300 -0.088 0.000 1.125 177 R CA -0.518 55.528 56.100 -0.090 0.000 1.188 177 R CB 0.344 30.573 30.300 -0.118 0.000 1.155 177 R HN 0.547 nan 8.270 nan 0.000 0.586 178 D N 0.781 121.122 120.400 -0.099 0.000 2.312 178 D HA -0.112 4.529 4.640 0.000 0.000 0.211 178 D C 0.684 176.875 176.300 -0.182 0.000 0.964 178 D CA 1.074 55.035 54.000 -0.064 0.000 0.877 178 D CB -0.020 40.806 40.800 0.043 0.000 0.924 178 D HN 0.528 nan 8.370 nan 0.000 0.515 179 D N -0.520 119.600 120.400 -0.467 0.000 2.328 179 D HA -0.031 4.609 4.640 0.000 0.000 0.221 179 D C 0.698 176.912 176.300 -0.144 0.000 1.072 179 D CA 0.021 53.650 54.000 -0.618 0.000 0.850 179 D CB -0.040 40.072 40.800 -1.147 0.000 0.922 179 D HN 0.139 nan 8.370 nan 0.000 0.516 180 M N 0.369 119.920 119.600 -0.081 0.000 2.598 180 M HA 0.511 4.991 4.480 0.000 0.000 0.317 180 M C -0.717 175.613 176.300 0.051 0.000 1.201 180 M CA -1.028 54.276 55.300 0.006 0.000 0.971 180 M CB 2.988 35.573 32.600 -0.025 0.000 1.657 180 M HN -0.085 nan 8.290 nan 0.000 0.470 181 L N 0.838 122.124 121.223 0.105 0.000 2.464 181 L HA 0.589 4.929 4.340 0.000 0.000 0.266 181 L C -1.789 175.172 176.870 0.151 0.000 0.965 181 L CA -0.513 54.385 54.840 0.097 0.000 0.833 181 L CB 1.644 43.742 42.059 0.064 0.000 1.296 181 L HN 0.829 nan 8.230 nan 0.000 0.405 182 c N 4.096 122.762 118.600 0.109 0.000 2.376 182 c HA 1.000 5.570 4.570 0.000 0.000 0.335 182 c C 0.435 174.563 174.090 0.063 0.000 1.229 182 c CA -0.267 56.159 56.329 0.162 0.000 1.867 182 c CB 0.548 43.158 42.510 0.167 0.000 2.319 182 c HN 0.934 nan 8.230 nan 0.000 0.515 183 A N 1.879 124.759 122.820 0.100 0.000 2.606 183 A HA 0.985 5.305 4.320 0.000 0.000 0.293 183 A C -0.336 177.295 177.584 0.078 0.000 1.082 183 A CA 0.319 52.350 52.037 -0.011 0.000 0.685 183 A CB 1.009 19.863 19.000 -0.243 0.000 1.284 183 A HN 2.598 nan 8.150 nan 0.000 0.408 184 G N 0.449 109.256 108.800 0.011 0.000 2.662 184 G HA2 0.407 4.367 3.960 0.000 0.000 0.686 184 G HA3 0.407 4.367 3.960 0.000 0.000 0.686 184 G C -0.863 174.046 174.900 0.014 0.000 1.271 184 G CA 0.206 45.319 45.100 0.022 0.000 0.816 184 G HN 2.385 nan 8.290 nan 0.000 0.608 185 N N -2.332 116.369 118.700 0.002 0.000 3.479 185 N HA 0.654 5.394 4.740 0.000 0.000 0.336 185 N C 1.032 176.539 175.510 -0.004 0.000 1.623 185 N CA 0.209 53.257 53.050 -0.005 0.000 0.759 185 N CB 0.172 38.651 38.487 -0.015 0.000 2.016 185 N HN 0.571 nan 8.380 nan 0.000 0.637 186 S N -0.957 114.738 115.700 -0.009 0.000 2.555 186 S HA 0.003 4.473 4.470 0.000 0.000 0.230 186 S C 0.823 175.420 174.600 -0.006 0.000 0.978 186 S CA 0.695 58.890 58.200 -0.008 0.000 0.934 186 S CB -0.411 62.783 63.200 -0.010 0.000 0.766 186 S HN 0.486 nan 8.310 nan 0.000 0.533 187 Q N -0.126 119.670 119.800 -0.006 0.000 2.422 187 Q HA 0.244 4.585 4.340 0.000 0.000 0.255 187 Q C 0.128 176.126 176.000 -0.004 0.000 0.864 187 Q CA 0.238 56.038 55.803 -0.004 0.000 0.968 187 Q CB 0.703 29.438 28.738 -0.004 0.000 1.130 187 Q HN 0.255 nan 8.270 nan 0.000 0.556 188 R N 0.902 121.397 120.500 -0.008 0.000 2.480 188 R HA 0.487 4.827 4.340 0.000 0.000 0.306 188 R C -1.434 174.865 176.300 -0.002 0.000 0.958 188 R CA -0.352 55.742 56.100 -0.010 0.000 0.861 188 R CB 1.563 31.846 30.300 -0.029 0.000 1.171 188 R HN -0.068 nan 8.270 nan 0.000 0.445 189 D N 0.314 120.717 120.400 0.005 0.000 2.764 189 D HA 0.110 4.750 4.640 0.000 0.000 0.293 189 D C -0.977 175.327 176.300 0.007 0.000 1.287 189 D CA -0.313 53.700 54.000 0.022 0.000 0.768 189 D CB 1.524 42.330 40.800 0.011 0.000 1.288 189 D HN 0.384 nan 8.370 nan 0.000 0.426 190 S N -0.372 115.329 115.700 0.002 0.000 2.669 190 S HA 0.750 5.220 4.470 0.000 0.000 0.270 190 S C -0.083 174.460 174.600 -0.096 0.000 1.225 190 S CA -0.480 57.690 58.200 -0.050 0.000 0.991 190 S CB 1.357 64.493 63.200 -0.106 0.000 0.987 190 S HN 0.720 nan 8.310 nan 0.000 0.552 191 c N 0.291 118.832 118.600 -0.099 0.000 3.318 191 c HA 0.568 5.138 4.570 0.000 0.000 0.322 191 c C -0.636 173.399 174.090 -0.091 0.000 1.398 191 c CA -0.849 55.413 56.329 -0.112 0.000 1.339 191 c CB 1.027 43.499 42.510 -0.063 0.000 1.668 191 c HN 1.168 nan 8.230 nan 0.000 0.462 192 K N 1.291 121.632 120.400 -0.099 0.000 2.434 192 K HA 0.272 4.592 4.320 0.000 0.000 0.266 192 K C 1.137 177.758 176.600 0.034 0.000 1.096 192 K CA 2.096 58.354 56.287 -0.049 0.000 1.182 192 K CB -0.360 32.120 32.500 -0.033 0.000 0.813 192 K HN 1.476 nan 8.250 nan 0.000 0.490 193 G N 3.323 112.163 108.800 0.066 0.000 2.218 193 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 193 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 193 G C 0.498 175.510 174.900 0.188 0.000 0.994 193 G CA 0.164 45.364 45.100 0.167 0.000 0.637 193 G HN 0.712 nan 8.290 nan 0.000 0.505 194 D N 1.050 121.489 120.400 0.064 0.000 2.289 194 D HA 0.159 4.799 4.640 0.000 0.000 0.207 194 D C 1.466 177.763 176.300 -0.004 0.000 0.966 194 D CA 0.817 54.831 54.000 0.022 0.000 0.868 194 D CB -0.032 40.739 40.800 -0.048 0.000 0.943 194 D HN 0.347 nan 8.370 nan 0.000 0.514 195 S N -0.438 115.259 115.700 -0.004 0.000 2.715 195 S HA 0.164 4.634 4.470 0.000 0.000 0.318 195 S C 1.574 176.136 174.600 -0.062 0.000 1.242 195 S CA 0.999 59.201 58.200 0.003 0.000 1.044 195 S CB 0.485 63.748 63.200 0.104 0.000 0.760 195 S HN 0.513 nan 8.310 nan 0.000 0.501 196 G N 2.344 111.100 108.800 -0.073 0.000 2.267 196 G HA2 -0.214 3.746 3.960 0.000 0.000 0.257 196 G HA3 -0.214 3.746 3.960 0.000 0.000 0.257 196 G C 0.459 175.339 174.900 -0.032 0.000 0.998 196 G CA 0.174 45.220 45.100 -0.090 0.000 0.620 196 G HN 1.159 nan 8.290 nan 0.000 0.529 197 G N 0.730 109.521 108.800 -0.016 0.000 2.621 197 G HA2 0.632 4.592 3.960 0.000 0.000 0.271 197 G HA3 0.632 4.592 3.960 0.000 0.000 0.271 197 G C -2.020 172.895 174.900 0.025 0.000 1.236 197 G CA -0.257 44.847 45.100 0.007 0.000 0.958 197 G HN 0.394 nan 8.290 nan 0.000 0.512 198 P HA 0.321 nan 4.420 nan 0.000 0.287 198 P C -1.008 176.305 177.300 0.021 0.000 1.270 198 P CA -0.516 62.599 63.100 0.025 0.000 0.844 198 P CB 2.113 33.827 31.700 0.023 0.000 1.068 199 L N 3.581 124.808 121.223 0.007 0.000 2.342 199 L HA 0.416 4.756 4.340 0.000 0.000 0.276 199 L C -0.635 176.155 176.870 -0.133 0.000 0.997 199 L CA -0.916 53.876 54.840 -0.081 0.000 0.838 199 L CB 1.544 43.452 42.059 -0.250 0.000 1.224 199 L HN 0.197 nan 8.230 nan 0.000 0.416 200 V N 1.636 121.518 119.914 -0.055 0.000 2.715 200 V HA 0.761 4.881 4.120 0.000 0.000 0.310 200 V C -0.337 175.959 176.094 0.336 0.000 1.054 200 V CA -0.648 61.694 62.300 0.070 0.000 0.928 200 V CB 1.628 33.520 31.823 0.115 0.000 1.007 200 V HN 0.826 nan 8.190 nan 0.000 0.437 201 c N 3.463 122.309 118.600 0.410 0.000 2.712 201 c HA 0.686 5.256 4.570 0.000 0.000 0.308 201 c C -0.161 174.221 174.090 0.486 0.000 1.201 201 c CA -1.057 55.577 56.329 0.508 0.000 1.554 201 c CB 1.794 44.486 42.510 0.304 0.000 2.117 201 c HN 1.111 nan 8.230 nan 0.000 0.480 202 K N 0.983 121.481 120.400 0.164 0.000 2.248 202 K HA 0.693 5.014 4.320 0.000 0.000 0.281 202 K C -1.298 175.283 176.600 -0.032 0.000 1.054 202 K CA -0.240 55.886 56.287 -0.269 0.000 0.903 202 K CB 0.781 32.812 32.500 -0.781 0.000 1.077 202 K HN 0.412 nan 8.250 nan 0.000 0.474 203 V N 4.045 123.962 119.914 0.006 0.000 2.407 203 V HA 0.162 4.282 4.120 0.000 0.000 0.291 203 V C 0.301 176.385 176.094 -0.017 0.000 1.018 203 V CA -0.940 61.375 62.300 0.026 0.000 0.842 203 V CB 0.855 32.721 31.823 0.073 0.000 0.996 203 V HN 1.160 nan 8.190 nan 0.000 0.426 204 N N 4.078 122.760 118.700 -0.030 0.000 2.714 204 N HA -0.229 4.511 4.740 0.000 0.000 0.253 204 N C 1.041 176.524 175.510 -0.045 0.000 1.024 204 N CA 0.986 54.016 53.050 -0.033 0.000 0.726 204 N CB -0.587 37.887 38.487 -0.022 0.000 0.908 204 N HN 1.557 nan 8.380 nan 0.000 0.542 205 G N -1.276 107.475 108.800 -0.081 0.000 2.162 205 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 205 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 205 G C 0.081 174.911 174.900 -0.117 0.000 0.976 205 G CA 0.889 45.927 45.100 -0.103 0.000 0.655 205 G HN 0.608 nan 8.290 nan 0.000 0.533 206 T N -0.466 114.025 114.554 -0.105 0.000 2.893 206 T HA 0.500 4.850 4.350 0.000 0.000 0.293 206 T C -0.555 174.138 174.700 -0.012 0.000 1.027 206 T CA -0.525 61.553 62.100 -0.035 0.000 0.988 206 T CB 1.305 70.202 68.868 0.049 0.000 1.043 206 T HN 0.311 nan 8.240 nan 0.000 0.461 207 W N 2.986 124.384 121.300 0.164 0.000 2.311 207 W HA 0.585 5.245 4.660 0.000 0.000 0.310 207 W C -0.345 176.203 176.519 0.047 0.000 1.274 207 W CA -0.689 56.756 57.345 0.167 0.000 1.215 207 W CB 0.437 30.061 29.460 0.274 0.000 1.227 207 W HN 0.258 nan 8.180 nan 0.000 0.523 208 L N 2.795 124.219 121.223 0.335 0.000 2.386 208 L HA 0.302 4.642 4.340 0.000 0.000 0.271 208 L C -0.015 176.896 176.870 0.068 0.000 0.993 208 L CA -1.230 53.728 54.840 0.198 0.000 0.819 208 L CB 1.913 44.171 42.059 0.333 0.000 1.294 208 L HN 0.342 nan 8.230 nan 0.000 0.414 209 Q N 1.666 121.431 119.800 -0.057 0.000 2.348 209 Q HA 0.239 4.579 4.340 0.000 0.000 0.251 209 Q C 0.616 176.513 176.000 -0.172 0.000 1.113 209 Q CA 0.060 55.778 55.803 -0.142 0.000 0.902 209 Q CB 1.392 30.035 28.738 -0.158 0.000 1.333 209 Q HN 0.845 nan 8.270 nan 0.000 0.457 210 A N 3.498 126.045 122.820 -0.456 0.000 1.930 210 A HA 0.265 4.585 4.320 0.000 0.000 0.215 210 A C 0.832 178.234 177.584 -0.303 0.000 1.176 210 A CA 1.139 52.687 52.037 -0.814 0.000 0.632 210 A CB 0.173 18.164 19.000 -1.682 0.000 0.819 210 A HN 0.737 nan 8.150 nan 0.000 0.445 211 G N -2.415 106.275 108.800 -0.183 0.000 2.708 211 G HA2 0.509 4.470 3.960 0.000 0.000 0.289 211 G HA3 0.509 4.470 3.960 0.000 0.000 0.289 211 G C -1.689 173.288 174.900 0.129 0.000 1.416 211 G CA -0.275 44.839 45.100 0.023 0.000 0.829 211 G HN 0.318 nan 8.290 nan 0.000 0.480 212 V N 0.364 120.391 119.914 0.189 0.000 2.540 212 V HA 0.381 4.502 4.120 0.000 0.000 0.302 212 V C 0.227 176.370 176.094 0.083 0.000 1.035 212 V CA -0.731 61.641 62.300 0.120 0.000 0.873 212 V CB 1.711 33.566 31.823 0.052 0.000 0.992 212 V HN 0.632 nan 8.190 nan 0.000 0.428 213 V N 3.856 123.750 119.914 -0.032 0.000 2.493 213 V HA 0.097 4.217 4.120 0.000 0.000 0.292 213 V C 1.140 177.156 176.094 -0.131 0.000 1.016 213 V CA 1.275 63.387 62.300 -0.313 0.000 1.097 213 V CB 0.796 32.477 31.823 -0.237 0.000 0.947 213 V HN 1.085 nan 8.190 nan 0.000 0.479 214 S N 4.573 120.186 115.700 -0.144 0.000 3.148 214 S HA 0.120 4.591 4.470 0.000 0.000 0.246 214 S C 0.235 174.866 174.600 0.052 0.000 1.041 214 S CA -0.405 57.825 58.200 0.050 0.000 0.813 214 S CB 0.329 63.558 63.200 0.048 0.000 0.813 214 S HN 0.800 nan 8.310 nan 0.000 0.546 215 W N 4.029 125.212 121.300 -0.195 0.000 2.278 215 W HA 0.384 5.044 4.660 0.000 0.000 0.317 215 W C -1.245 175.184 176.519 -0.151 0.000 1.030 215 W CA -0.382 56.865 57.345 -0.163 0.000 1.334 215 W CB 1.207 30.601 29.460 -0.110 0.000 1.215 215 W HN 0.462 nan 8.180 nan 0.000 0.405 216 D N 2.244 122.293 120.400 -0.586 0.000 2.469 216 D HA 0.038 4.679 4.640 0.000 0.000 0.215 216 D C 0.234 176.140 176.300 -0.657 0.000 1.154 216 D CA 0.061 53.745 54.000 -0.528 0.000 0.832 216 D CB 0.185 40.818 40.800 -0.279 0.000 1.008 216 D HN 0.334 nan 8.370 nan 0.000 0.506 220 c N 0.214 118.735 118.600 -0.130 0.000 4.912 220 c HA -0.108 4.462 4.570 0.000 0.000 0.296 220 c C 0.419 174.487 174.090 -0.036 0.000 1.927 220 c CA 1.847 58.130 56.329 -0.076 0.000 1.969 220 c CB -1.962 40.507 42.510 -0.069 0.000 2.397 220 c HN 1.003 nan 8.230 nan 0.000 0.584 221 Q N -0.709 119.090 119.800 -0.001 0.000 2.598 221 Q HA 0.250 4.590 4.340 0.000 0.000 0.237 221 Q C -2.769 173.219 176.000 -0.020 0.000 0.914 221 Q CA -0.861 54.942 55.803 -0.001 0.000 1.065 221 Q CB 1.715 30.466 28.738 0.023 0.000 1.586 221 Q HN 0.283 nan 8.270 nan 0.000 0.484 222 P HA -0.053 nan 4.420 nan 0.000 0.261 222 P C -0.740 176.511 177.300 -0.082 0.000 1.183 222 P CA 1.084 64.158 63.100 -0.043 0.000 0.761 222 P CB 0.203 31.886 31.700 -0.029 0.000 0.785 223 N N 1.027 119.662 118.700 -0.110 0.000 2.878 223 N HA -0.154 4.587 4.740 0.000 0.000 0.247 223 N C -0.337 174.923 175.510 -0.416 0.000 1.021 223 N CA 0.338 53.275 53.050 -0.188 0.000 0.873 223 N CB -0.667 37.736 38.487 -0.140 0.000 1.128 223 N HN 0.513 nan 8.380 nan 0.000 0.571 224 R N -0.465 119.822 120.500 -0.356 0.000 2.638 224 R HA 0.243 4.583 4.340 0.000 0.000 0.261 224 R C -2.739 173.523 176.300 -0.064 0.000 1.515 224 R CA -1.024 54.755 56.100 -0.536 0.000 1.623 224 R CB 0.708 30.903 30.300 -0.174 0.000 1.347 224 R HN 0.194 nan 8.270 nan 0.000 0.705 225 P HA 0.031 nan 4.420 nan 0.000 0.272 225 P C 0.515 178.020 177.300 0.343 0.000 1.240 225 P CA 0.009 63.207 63.100 0.163 0.000 0.791 225 P CB 0.813 32.594 31.700 0.136 0.000 0.978 226 G N 1.377 110.340 108.800 0.272 0.000 2.353 226 G HA2 0.290 4.250 3.960 0.000 0.000 0.239 226 G HA3 0.290 4.250 3.960 0.000 0.000 0.239 226 G C -0.108 175.024 174.900 0.387 0.000 1.295 226 G CA -0.429 44.831 45.100 0.266 0.000 0.884 226 G HN 0.411 nan 8.290 nan 0.000 0.537 227 I N 1.411 122.168 120.570 0.312 0.000 2.377 227 I HA 0.357 4.527 4.170 0.000 0.000 0.293 227 I C -0.718 175.448 176.117 0.081 0.000 0.987 227 I CA -0.675 60.790 61.300 0.277 0.000 1.185 227 I CB 1.503 39.617 38.000 0.189 0.000 1.341 227 I HN 0.351 nan 8.210 nan 0.000 0.455 228 Y N 2.530 122.873 120.300 0.072 0.000 2.587 228 Y HA 0.434 4.984 4.550 0.000 0.000 0.337 228 Y C 0.411 176.332 175.900 0.035 0.000 1.065 228 Y CA -1.258 56.869 58.100 0.045 0.000 1.126 228 Y CB 1.551 40.018 38.460 0.011 0.000 1.279 228 Y HN 0.317 nan 8.280 nan 0.000 0.489 229 T N 2.113 116.774 114.554 0.180 0.000 2.728 229 T HA 0.253 4.604 4.350 0.000 0.000 0.296 229 T C 0.029 174.832 174.700 0.171 0.000 0.940 229 T CA -0.673 61.506 62.100 0.132 0.000 1.013 229 T CB -0.055 68.850 68.868 0.062 0.000 0.912 229 T HN 0.368 nan 8.240 nan 0.000 0.484 230 R N 3.675 124.275 120.500 0.168 0.000 2.457 230 R HA 0.106 4.446 4.340 0.000 0.000 0.335 230 R C 1.169 177.616 176.300 0.245 0.000 1.003 230 R CA -0.082 56.123 56.100 0.174 0.000 1.003 230 R CB -0.257 30.133 30.300 0.151 0.000 0.950 230 R HN 0.508 nan 8.270 nan 0.000 0.428 231 V N 3.193 123.229 119.914 0.204 0.000 2.332 231 V HA -0.310 3.810 4.120 0.000 0.000 0.248 231 V C 2.350 178.593 176.094 0.248 0.000 1.055 231 V CA 2.361 64.799 62.300 0.230 0.000 1.038 231 V CB -0.757 31.154 31.823 0.147 0.000 0.651 231 V HN 1.007 nan 8.190 nan 0.000 0.450 232 T N -1.657 113.039 114.554 0.238 0.000 2.685 232 T HA -0.387 3.963 4.350 0.000 0.000 0.268 232 T C 1.842 176.619 174.700 0.129 0.000 1.034 232 T CA 2.219 64.433 62.100 0.190 0.000 1.149 232 T CB -0.834 68.145 68.868 0.186 0.000 0.860 232 T HN 0.476 nan 8.240 nan 0.000 0.449 233 Y N 1.371 121.657 120.300 -0.024 0.000 2.384 233 Y HA -0.073 4.477 4.550 0.000 0.000 0.289 233 Y C 1.039 176.674 175.900 -0.443 0.000 1.152 233 Y CA 0.775 58.720 58.100 -0.259 0.000 1.258 233 Y CB -0.239 37.980 38.460 -0.402 0.000 0.979 233 Y HN 0.337 nan 8.280 nan 0.000 0.549 234 Y N -1.615 118.835 120.300 0.250 0.000 2.660 234 Y HA 0.186 4.737 4.550 0.000 0.000 0.254 234 Y C 1.326 177.362 175.900 0.226 0.000 1.176 234 Y CA -0.470 57.784 58.100 0.256 0.000 1.195 234 Y CB -0.191 38.417 38.460 0.247 0.000 1.190 234 Y HN -0.030 nan 8.280 nan 0.000 0.535 235 L N -0.355 120.986 121.223 0.196 0.000 2.079 235 L HA -0.237 4.103 4.340 0.000 0.000 0.210 235 L C 1.760 178.673 176.870 0.073 0.000 1.081 235 L CA 1.465 56.341 54.840 0.059 0.000 0.752 235 L CB -0.193 41.936 42.059 0.117 0.000 0.896 235 L HN 0.231 nan 8.230 nan 0.000 0.433 236 D N -0.793 119.715 120.400 0.180 0.000 2.084 236 D HA -0.254 4.386 4.640 0.000 0.000 0.194 236 D C 1.773 178.214 176.300 0.235 0.000 0.990 236 D CA 1.389 55.509 54.000 0.199 0.000 0.826 236 D CB -0.339 40.556 40.800 0.160 0.000 0.971 236 D HN 0.451 nan 8.370 nan 0.000 0.453 237 W N 1.732 123.143 121.300 0.185 0.000 2.363 237 W HA -0.093 4.567 4.660 0.000 0.000 0.296 237 W C 2.107 178.749 176.519 0.204 0.000 1.212 237 W CA 1.024 58.517 57.345 0.246 0.000 1.260 237 W CB -0.328 29.399 29.460 0.446 0.000 1.131 237 W HN -0.120 nan 8.180 nan 0.000 0.530 238 I N -0.540 120.067 120.570 0.061 0.000 2.202 238 I HA -0.325 3.846 4.170 0.000 0.000 0.242 238 I C 2.311 178.216 176.117 -0.353 0.000 1.091 238 I CA 1.201 62.343 61.300 -0.264 0.000 1.368 238 I CB -0.853 37.036 38.000 -0.186 0.000 1.058 238 I HN -0.027 nan 8.210 nan 0.000 0.410 239 H N -0.479 118.527 119.070 -0.107 0.000 2.518 239 H HA -0.164 4.392 4.556 0.000 0.000 0.289 239 H C 2.035 177.220 175.328 -0.238 0.000 1.051 239 H CA 1.052 57.005 56.048 -0.158 0.000 1.280 239 H CB -0.546 29.166 29.762 -0.083 0.000 1.380 239 H HN 0.408 nan 8.280 nan 0.000 0.566 240 H N 0.075 118.958 119.070 -0.312 0.000 2.457 240 H HA -0.127 4.429 4.556 0.000 0.000 0.294 240 H C 0.941 175.833 175.328 -0.727 0.000 1.064 240 H CA 1.286 57.025 56.048 -0.515 0.000 1.330 240 H CB 0.201 29.547 29.762 -0.693 0.000 1.395 240 H HN 0.332 nan 8.280 nan 0.000 0.541 241 Y N -0.894 119.211 120.300 -0.325 0.000 2.539 241 Y HA 0.167 4.717 4.550 0.000 0.000 0.284 241 Y C 1.128 176.498 175.900 -0.884 0.000 1.134 241 Y CA 0.036 57.804 58.100 -0.553 0.000 1.251 241 Y CB 0.552 38.514 38.460 -0.830 0.000 1.260 241 Y HN -0.173 nan 8.280 nan 0.000 0.528 242 V N 4.799 124.264 119.914 -0.749 0.000 2.385 242 V HA 0.179 4.299 4.120 0.000 0.000 0.269 242 V C -1.624 174.274 176.094 -0.327 0.000 1.043 242 V CA -1.924 59.870 62.300 -0.843 0.000 0.906 242 V CB 0.638 32.035 31.823 -0.710 0.000 0.995 242 V HN 0.053 nan 8.190 nan 0.000 0.467 243 P HA 0.108 nan 4.420 nan 0.000 0.327 243 P C 0.122 177.471 177.300 0.082 0.000 1.342 243 P CA -0.432 62.634 63.100 -0.057 0.000 0.761 243 P CB 0.429 32.133 31.700 0.008 0.000 1.675 244 K N 0.000 120.480 120.400 0.134 0.000 2.780 244 K HA 0.000 4.320 4.320 0.000 0.000 0.191 244 K CA 0.000 56.371 56.287 0.139 0.000 0.838 244 K CB 0.000 32.634 32.500 0.223 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543