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 3mdn_1_B DATA FIRST_RESID 2 DATA SEQUENCE CRWAAYHGTP IFLEDVIXXX XXXXXXXXXX XXXXXXXXXX XGFGVAWYDA DATA SEQUENCE RPEPGLYRDV YPAWSDPNLR AVAHHVRSGL FLSHVXXXXX XXXXXNNCHP DATA SEQUENCE FAARRWCFXH NGQVGGFEAF RKQADXAIAD EFYTYRKGST DSEVLFLLAL DATA SEQUENCE SEGLEHDPHG ALARAIARLE GLSRAHGTTP HXRLSAAFSD GQTLYAARYS DATA SEQUENCE SDHIAPSVYY RYSHARQGWA VVSEXXXXXX XXWTELRPGR XLTIGAEGAA DATA SEQUENCE ERDFAP 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 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 174.780 174.990 -0.351 0.000 1.270 2 C CA 0.000 58.880 59.018 -0.229 0.000 1.963 2 C CB 0.000 27.692 27.740 -0.081 0.000 2.134 3 R N 2.040 122.370 120.500 -0.283 0.000 2.537 3 R HA 0.391 4.731 4.340 0.000 0.000 0.280 3 R C -0.161 176.023 176.300 -0.193 0.000 1.058 3 R CA 0.556 56.498 56.100 -0.265 0.000 1.057 3 R CB 0.687 30.880 30.300 -0.178 0.000 0.973 3 R HN 0.826 nan 8.270 nan 0.000 0.438 4 W N -0.626 120.588 121.300 -0.143 0.000 3.031 4 W HA 0.727 5.387 4.660 0.000 0.000 0.337 4 W C -1.829 174.703 176.519 0.022 0.000 1.187 4 W CA -1.260 56.050 57.345 -0.059 0.000 1.166 4 W CB 1.556 31.029 29.460 0.021 0.000 1.437 4 W HN 0.579 nan 8.180 nan 0.000 0.551 5 A N 1.241 124.412 122.820 0.585 0.000 2.449 5 A HA 0.910 5.230 4.320 0.000 0.000 0.302 5 A C -1.492 176.346 177.584 0.423 0.000 1.048 5 A CA -0.537 51.803 52.037 0.504 0.000 0.708 5 A CB 1.466 20.646 19.000 0.299 0.000 1.274 5 A HN 1.355 nan 8.150 nan 0.000 0.410 6 A N 0.634 123.670 122.820 0.360 0.000 2.454 6 A HA 0.815 5.135 4.320 0.000 0.000 0.302 6 A C -1.583 176.039 177.584 0.064 0.000 1.079 6 A CA -0.443 51.659 52.037 0.108 0.000 0.731 6 A CB 1.253 20.283 19.000 0.050 0.000 1.299 6 A HN 1.719 nan 8.150 nan 0.000 0.413 7 Y N 1.479 121.568 120.300 -0.353 0.000 2.492 7 Y HA 0.655 5.205 4.550 0.000 0.000 0.346 7 Y C -1.021 174.808 175.900 -0.119 0.000 0.997 7 Y CA -0.593 57.320 58.100 -0.311 0.000 1.025 7 Y CB 1.794 39.813 38.460 -0.734 0.000 1.263 7 Y HN 0.840 nan 8.280 nan 0.000 0.454 8 H N 4.110 122.716 119.070 -0.773 0.000 3.096 8 H HA 0.615 5.171 4.556 0.000 0.000 0.335 8 H C -0.680 174.289 175.328 -0.599 0.000 0.990 8 H CA 0.231 55.973 56.048 -0.510 0.000 1.393 8 H CB 1.188 30.795 29.762 -0.259 0.000 1.742 8 H HN 1.066 nan 8.280 nan 0.000 0.501 9 G N 2.262 110.675 108.800 -0.646 0.000 2.455 9 G HA2 -0.030 3.930 3.960 0.000 0.000 0.223 9 G HA3 -0.030 3.930 3.960 0.000 0.000 0.223 9 G C -1.127 173.742 174.900 -0.053 0.000 1.226 9 G CA -0.458 44.499 45.100 -0.239 0.000 0.948 9 G HN 0.449 nan 8.290 nan 0.000 0.478 10 T N 3.467 118.075 114.554 0.089 0.000 2.853 10 T HA 0.455 4.805 4.350 0.000 0.000 0.298 10 T C -2.275 172.552 174.700 0.212 0.000 0.978 10 T CA -0.010 62.160 62.100 0.117 0.000 1.152 10 T CB 1.038 69.957 68.868 0.085 0.000 0.914 10 T HN 0.306 nan 8.240 nan 0.000 0.539 11 P HA 0.103 nan 4.420 nan 0.000 0.261 11 P C -0.320 176.985 177.300 0.009 0.000 1.173 11 P CA 0.180 63.352 63.100 0.120 0.000 0.760 11 P CB 0.141 31.856 31.700 0.026 0.000 0.783 12 I N -1.415 119.143 120.570 -0.021 0.000 3.108 12 I HA 0.527 4.697 4.170 0.000 0.000 0.312 12 I C -0.366 175.596 176.117 -0.257 0.000 1.095 12 I CA -1.489 59.700 61.300 -0.185 0.000 1.000 12 I CB 1.200 39.069 38.000 -0.218 0.000 1.229 12 I HN -0.045 nan 8.210 nan 0.000 0.454 13 F N 1.970 121.807 119.950 -0.189 0.000 2.563 13 F HA 0.213 4.740 4.527 0.000 0.000 0.363 13 F C 1.440 177.035 175.800 -0.343 0.000 1.123 13 F CA -0.141 57.696 58.000 -0.272 0.000 1.307 13 F CB 0.331 39.169 39.000 -0.270 0.000 1.115 13 F HN 0.410 nan 8.300 nan 0.000 0.592 14 L N 1.650 122.674 121.223 -0.332 0.000 2.081 14 L HA -0.237 4.103 4.340 0.000 0.000 0.212 14 L C 2.241 179.012 176.870 -0.164 0.000 1.080 14 L CA 1.784 56.257 54.840 -0.612 0.000 0.754 14 L CB -0.800 40.837 42.059 -0.702 0.000 0.893 14 L HN 0.712 nan 8.230 nan 0.000 0.433 15 E N -0.229 119.911 120.200 -0.100 0.000 2.333 15 E HA -0.225 4.125 4.350 0.000 0.000 0.198 15 E C 0.974 177.577 176.600 0.005 0.000 1.007 15 E CA 1.256 57.626 56.400 -0.051 0.000 0.845 15 E CB -0.289 29.356 29.700 -0.091 0.000 0.766 15 E HN 0.463 nan 8.360 nan 0.000 0.507 16 D N 1.067 121.484 120.400 0.028 0.000 2.363 16 D HA -0.049 4.591 4.640 0.000 0.000 0.226 16 D C 1.122 177.457 176.300 0.058 0.000 1.020 16 D CA 0.956 54.974 54.000 0.031 0.000 0.892 16 D CB 1.120 41.928 40.800 0.013 0.000 0.900 16 D HN 0.309 nan 8.370 nan 0.000 0.531 17 V N -1.884 118.119 119.914 0.149 0.000 3.047 17 V HA 0.371 4.491 4.120 0.000 0.000 0.374 17 V C -0.165 176.086 176.094 0.263 0.000 1.399 17 V CA -0.498 61.922 62.300 0.200 0.000 1.251 17 V CB -0.285 31.656 31.823 0.197 0.000 1.228 17 V HN -0.179 nan 8.190 nan 0.000 0.589 44 F N -0.522 119.511 119.950 0.138 0.000 2.686 44 F HA 0.826 5.353 4.527 0.000 0.000 0.311 44 F C -0.021 175.887 175.800 0.181 0.000 1.128 44 F CA 0.322 58.409 58.000 0.145 0.000 0.946 44 F CB 2.293 41.361 39.000 0.112 0.000 1.336 44 F HN 1.209 nan 8.300 nan 0.000 0.457 45 G N 1.544 109.801 108.800 -0.904 0.000 2.673 45 G HA2 0.566 4.526 3.960 0.000 0.000 0.292 45 G HA3 0.566 4.526 3.960 0.000 0.000 0.292 45 G C -2.660 171.915 174.900 -0.542 0.000 1.450 45 G CA -0.592 44.248 45.100 -0.434 0.000 0.837 45 G HN 1.133 nan 8.290 nan 0.000 0.505 46 V N 0.022 119.920 119.914 -0.027 0.000 2.808 46 V HA 0.868 4.989 4.120 0.000 0.000 0.308 46 V C -0.597 175.675 176.094 0.297 0.000 1.099 46 V CA -0.107 62.275 62.300 0.136 0.000 0.920 46 V CB 1.628 33.581 31.823 0.216 0.000 1.014 46 V HN 1.897 nan 8.190 nan 0.000 0.425 47 A N 6.479 129.452 122.820 0.255 0.000 2.318 47 A HA 0.942 5.262 4.320 0.000 0.000 0.324 47 A C -1.144 176.627 177.584 0.312 0.000 1.170 47 A CA -0.430 51.712 52.037 0.176 0.000 0.810 47 A CB 0.826 19.828 19.000 0.004 0.000 1.198 47 A HN 1.755 nan 8.150 nan 0.000 0.484 48 W N 1.504 122.769 121.300 -0.058 0.000 3.032 48 W HA 0.751 5.411 4.660 0.000 0.000 0.335 48 W C -2.285 174.157 176.519 -0.128 0.000 1.154 48 W CA -1.139 56.227 57.345 0.034 0.000 1.204 48 W CB 0.787 30.281 29.460 0.056 0.000 1.416 48 W HN 0.517 nan 8.180 nan 0.000 0.521 49 Y N 2.891 123.289 120.300 0.164 0.000 2.341 49 Y HA 0.304 4.854 4.550 0.000 0.000 0.337 49 Y C 0.414 176.397 175.900 0.140 0.000 1.014 49 Y CA -0.150 57.954 58.100 0.007 0.000 1.111 49 Y CB 1.700 40.166 38.460 0.010 0.000 1.194 49 Y HN 0.683 nan 8.280 nan 0.000 0.462 50 D N 1.761 122.283 120.400 0.204 0.000 3.045 50 D HA 0.228 4.868 4.640 0.000 0.000 0.196 50 D C 1.130 177.512 176.300 0.136 0.000 1.520 50 D CA 0.881 55.018 54.000 0.228 0.000 1.466 50 D CB 0.244 41.241 40.800 0.329 0.000 1.152 50 D HN 0.438 nan 8.370 nan 0.000 0.254 51 A N -0.092 122.786 122.820 0.097 0.000 2.469 51 A HA 0.402 4.722 4.320 0.000 0.000 0.245 51 A C 0.625 178.240 177.584 0.052 0.000 1.221 51 A CA -0.116 51.963 52.037 0.071 0.000 0.946 51 A CB 0.303 19.344 19.000 0.070 0.000 1.049 51 A HN 0.090 nan 8.150 nan 0.000 0.529 52 R N -0.446 120.081 120.500 0.045 0.000 2.803 52 R HA 0.403 4.743 4.340 0.000 0.000 0.276 52 R C -2.185 174.162 176.300 0.078 0.000 0.978 52 R CA -1.833 54.289 56.100 0.037 0.000 0.939 52 R CB 1.019 31.317 30.300 -0.003 0.000 1.179 52 R HN -0.107 nan 8.270 nan 0.000 0.472 53 P HA -0.070 nan 4.420 nan 0.000 0.223 53 P C -0.671 176.727 177.300 0.163 0.000 1.151 53 P CA 1.117 64.274 63.100 0.095 0.000 0.787 53 P CB 0.355 32.091 31.700 0.061 0.000 0.788 54 E N 0.403 120.659 120.200 0.093 0.000 2.283 54 E HA 0.290 4.640 4.350 0.000 0.000 0.271 54 E C -2.277 174.222 176.600 -0.169 0.000 1.031 54 E CA -2.437 53.984 56.400 0.035 0.000 0.868 54 E CB -0.361 29.342 29.700 0.005 0.000 1.094 54 E HN 0.138 nan 8.360 nan 0.000 0.401 55 P HA 0.195 nan 4.420 nan 0.000 0.281 55 P C -0.177 176.707 177.300 -0.693 0.000 1.249 55 P CA -0.611 61.978 63.100 -0.851 0.000 0.810 55 P CB 0.949 32.054 31.700 -0.992 0.000 1.008 56 G N 1.588 109.703 108.800 -1.142 0.000 2.442 56 G HA2 0.414 4.374 3.960 0.000 0.000 0.249 56 G HA3 0.414 4.374 3.960 0.000 0.000 0.249 56 G C -1.152 173.271 174.900 -0.795 0.000 1.263 56 G CA -0.100 44.147 45.100 -1.422 0.000 0.846 56 G HN 0.506 nan 8.290 nan 0.000 0.555 57 L N 2.062 123.120 121.223 -0.275 0.000 2.406 57 L HA 0.637 4.977 4.340 0.000 0.000 0.272 57 L C -1.637 175.394 176.870 0.269 0.000 0.980 57 L CA -1.165 53.704 54.840 0.049 0.000 0.831 57 L CB 1.824 43.872 42.059 -0.018 0.000 1.253 57 L HN 0.530 nan 8.230 nan 0.000 0.406 58 Y N 5.485 125.952 120.300 0.279 0.000 2.350 58 Y HA 0.785 5.335 4.550 0.000 0.000 0.338 58 Y C -0.880 175.113 175.900 0.156 0.000 0.961 58 Y CA -0.597 57.649 58.100 0.244 0.000 1.100 58 Y CB 1.092 39.728 38.460 0.293 0.000 1.179 58 Y HN 0.716 nan 8.280 nan 0.000 0.454 59 R N 3.965 124.447 120.500 -0.030 0.000 2.535 59 R HA 0.607 4.947 4.340 0.000 0.000 0.274 59 R C -2.271 174.042 176.300 0.021 0.000 1.090 59 R CA -0.903 55.249 56.100 0.087 0.000 0.930 59 R CB 2.111 32.419 30.300 0.013 0.000 1.223 59 R HN 0.498 nan 8.270 nan 0.000 0.441 60 D N 1.451 121.966 120.400 0.192 0.000 2.626 60 D HA 0.247 4.887 4.640 0.000 0.000 0.278 60 D C -0.515 175.935 176.300 0.251 0.000 1.211 60 D CA -0.694 53.421 54.000 0.192 0.000 0.903 60 D CB 2.834 43.785 40.800 0.252 0.000 1.408 60 D HN 0.378 nan 8.370 nan 0.000 0.454 61 V N 0.544 120.592 119.914 0.223 0.000 2.838 61 V HA 0.469 4.589 4.120 0.000 0.000 0.356 61 V C -0.560 175.688 176.094 0.258 0.000 1.302 61 V CA -0.374 62.045 62.300 0.197 0.000 1.495 61 V CB -1.004 30.892 31.823 0.122 0.000 1.505 61 V HN 0.436 nan 8.190 nan 0.000 0.574 62 Y N 1.202 121.574 120.300 0.120 0.000 2.307 62 Y HA 0.492 5.042 4.550 0.000 0.000 0.323 62 Y C -2.594 173.357 175.900 0.086 0.000 1.100 62 Y CA -2.473 55.683 58.100 0.093 0.000 1.140 62 Y CB 2.618 41.138 38.460 0.099 0.000 1.159 62 Y HN 0.307 nan 8.280 nan 0.000 0.436 63 P HA -0.150 nan 4.420 nan 0.000 0.243 63 P C 0.496 177.668 177.300 -0.213 0.000 1.107 63 P CA 1.285 64.386 63.100 0.002 0.000 0.848 63 P CB 0.321 32.040 31.700 0.030 0.000 0.771 64 A N 3.908 126.603 122.820 -0.208 0.000 1.896 64 A HA -0.280 4.040 4.320 0.000 0.000 0.220 64 A C 2.442 179.777 177.584 -0.414 0.000 1.206 64 A CA 2.952 54.706 52.037 -0.471 0.000 0.647 64 A CB -2.111 16.423 19.000 -0.777 0.000 0.828 64 A HN 0.549 nan 8.150 nan 0.000 0.455 65 W N -1.371 119.760 121.300 -0.283 0.000 2.256 65 W HA -0.164 4.496 4.660 0.000 0.000 0.341 65 W C 2.327 178.702 176.519 -0.239 0.000 1.372 65 W CA 2.110 59.325 57.345 -0.217 0.000 1.342 65 W CB -1.293 28.086 29.460 -0.136 0.000 1.107 65 W HN 0.775 nan 8.180 nan 0.000 0.474 66 S N 0.293 115.836 115.700 -0.263 0.000 2.422 66 S HA 0.342 4.812 4.470 0.000 0.000 0.226 66 S C -0.847 173.500 174.600 -0.421 0.000 1.242 66 S CA 0.131 58.179 58.200 -0.253 0.000 1.231 66 S CB -0.894 62.228 63.200 -0.130 0.000 1.067 66 S HN 0.439 nan 8.310 nan 0.000 0.462 67 D N 2.638 122.701 120.400 -0.562 0.000 2.317 67 D HA 0.336 4.976 4.640 0.000 0.000 0.234 67 D C -1.271 174.888 176.300 -0.236 0.000 1.112 67 D CA -2.139 51.503 54.000 -0.596 0.000 0.840 67 D CB 1.882 42.318 40.800 -0.606 0.000 1.078 67 D HN 0.170 nan 8.370 nan 0.000 0.486 68 P HA -0.111 nan 4.420 nan 0.000 0.218 68 P C 0.797 178.066 177.300 -0.052 0.000 1.149 68 P CA 0.731 63.791 63.100 -0.066 0.000 0.817 68 P CB 0.548 32.241 31.700 -0.012 0.000 0.785 69 N N -0.096 118.614 118.700 0.017 0.000 2.188 69 N HA -0.097 4.643 4.740 0.000 0.000 0.184 69 N C 1.816 177.262 175.510 -0.107 0.000 1.018 69 N CA 0.614 53.693 53.050 0.047 0.000 0.858 69 N CB -1.124 37.492 38.487 0.215 0.000 0.989 69 N HN 0.100 nan 8.380 nan 0.000 0.426 70 L N 1.878 122.979 121.223 -0.204 0.000 2.046 70 L HA -0.055 4.285 4.340 0.000 0.000 0.208 70 L C 2.191 178.854 176.870 -0.345 0.000 1.077 70 L CA 1.570 56.117 54.840 -0.488 0.000 0.747 70 L CB -0.363 41.468 42.059 -0.380 0.000 0.896 70 L HN -0.006 nan 8.230 nan 0.000 0.432 71 R N -0.363 119.987 120.500 -0.250 0.000 2.105 71 R HA -0.139 4.201 4.340 0.000 0.000 0.239 71 R C 2.119 178.336 176.300 -0.137 0.000 1.135 71 R CA 1.415 57.390 56.100 -0.207 0.000 0.967 71 R CB -0.861 29.323 30.300 -0.194 0.000 0.861 71 R HN 0.565 nan 8.270 nan 0.000 0.442 72 A N 0.432 123.195 122.820 -0.095 0.000 1.855 72 A HA -0.094 4.226 4.320 0.000 0.000 0.215 72 A C 2.458 180.056 177.584 0.023 0.000 1.191 72 A CA 1.375 53.424 52.037 0.020 0.000 0.613 72 A CB -0.684 18.305 19.000 -0.019 0.000 0.829 72 A HN 0.095 nan 8.150 nan 0.000 0.442 73 V N 0.091 119.926 119.914 -0.132 0.000 2.252 73 V HA -0.306 3.814 4.120 0.000 0.000 0.249 73 V C 3.070 179.010 176.094 -0.256 0.000 1.056 73 V CA 2.237 64.403 62.300 -0.223 0.000 1.022 73 V CB -1.301 30.288 31.823 -0.391 0.000 0.641 73 V HN 0.619 nan 8.190 nan 0.000 0.445 74 A N -0.992 121.666 122.820 -0.270 0.000 1.972 74 A HA -0.280 4.040 4.320 0.000 0.000 0.219 74 A C 2.073 179.547 177.584 -0.182 0.000 1.169 74 A CA 2.136 54.026 52.037 -0.246 0.000 0.635 74 A CB -0.816 18.058 19.000 -0.209 0.000 0.810 74 A HN 0.759 nan 8.150 nan 0.000 0.446 75 H N -1.960 116.940 119.070 -0.283 0.000 2.495 75 H HA -0.013 4.543 4.556 0.000 0.000 0.287 75 H C 1.494 176.411 175.328 -0.685 0.000 1.033 75 H CA 1.964 57.719 56.048 -0.487 0.000 1.307 75 H CB -0.013 29.508 29.762 -0.402 0.000 1.401 75 H HN 0.679 nan 8.280 nan 0.000 0.555 76 H N -2.147 116.810 119.070 -0.189 0.000 3.017 76 H HA 0.309 4.865 4.556 0.000 0.000 0.255 76 H C -0.175 175.213 175.328 0.100 0.000 0.990 76 H CA 0.261 56.281 56.048 -0.047 0.000 1.205 76 H CB 1.088 30.831 29.762 -0.033 0.000 1.460 76 H HN 0.005 nan 8.280 nan 0.000 0.478 77 V N 2.402 122.345 119.914 0.049 0.000 2.465 77 V HA 0.295 4.415 4.120 0.000 0.000 0.279 77 V C 0.126 176.131 176.094 -0.147 0.000 1.045 77 V CA -0.451 61.776 62.300 -0.122 0.000 0.938 77 V CB 1.419 32.956 31.823 -0.475 0.000 0.986 77 V HN 0.258 nan 8.190 nan 0.000 0.467 78 R N 2.675 123.076 120.500 -0.165 0.000 2.589 78 R HA 0.750 5.090 4.340 0.000 0.000 0.293 78 R C -0.589 175.657 176.300 -0.090 0.000 0.963 78 R CA -0.302 55.653 56.100 -0.241 0.000 0.905 78 R CB 1.950 32.035 30.300 -0.358 0.000 1.144 78 R HN 0.715 nan 8.270 nan 0.000 0.459 79 S N -0.055 115.631 115.700 -0.024 0.000 2.537 79 S HA 0.442 4.912 4.470 0.000 0.000 0.270 79 S C 0.042 174.878 174.600 0.393 0.000 1.142 79 S CA -0.543 57.791 58.200 0.223 0.000 0.870 79 S CB 1.746 65.159 63.200 0.355 0.000 1.112 79 S HN 0.745 nan 8.310 nan 0.000 0.466 80 G N 1.702 110.703 108.800 0.334 0.000 3.233 80 G HA2 0.435 4.395 3.960 0.000 0.000 0.234 80 G HA3 0.435 4.395 3.960 0.000 0.000 0.234 80 G C -0.308 174.677 174.900 0.142 0.000 1.137 80 G CA 0.005 45.265 45.100 0.266 0.000 0.763 80 G HN 0.714 nan 8.290 nan 0.000 0.549 81 L N 0.786 122.220 121.223 0.350 0.000 2.753 81 L HA 0.522 4.862 4.340 0.000 0.000 0.259 81 L C -1.664 175.531 176.870 0.542 0.000 0.958 81 L CA -1.037 53.947 54.840 0.240 0.000 0.955 81 L CB 1.199 43.269 42.059 0.018 0.000 1.317 81 L HN 0.162 nan 8.230 nan 0.000 0.436 82 F N 3.334 123.482 119.950 0.331 0.000 2.662 82 F HA 0.831 5.358 4.527 0.000 0.000 0.312 82 F C -2.070 173.873 175.800 0.238 0.000 1.113 82 F CA -1.158 57.030 58.000 0.314 0.000 0.951 82 F CB 1.378 40.579 39.000 0.335 0.000 1.344 82 F HN 0.072 nan 8.300 nan 0.000 0.462 83 L N 2.283 123.706 121.223 0.334 0.000 2.385 83 L HA 0.761 5.101 4.340 0.000 0.000 0.273 83 L C -0.731 176.272 176.870 0.222 0.000 0.990 83 L CA -0.464 54.467 54.840 0.152 0.000 0.821 83 L CB 2.228 44.299 42.059 0.019 0.000 1.279 83 L HN 0.906 nan 8.230 nan 0.000 0.412 84 S N 0.689 116.519 115.700 0.215 0.000 2.541 84 S HA 0.769 5.239 4.470 0.000 0.000 0.280 84 S C -1.209 173.462 174.600 0.118 0.000 1.112 84 S CA -0.810 57.464 58.200 0.123 0.000 0.925 84 S CB 1.874 65.223 63.200 0.248 0.000 1.067 84 S HN 0.658 nan 8.310 nan 0.000 0.479 85 H N 0.873 119.808 119.070 -0.226 0.000 2.589 85 H HA 0.717 5.273 4.556 0.000 0.000 0.351 85 H C -0.044 175.204 175.328 -0.132 0.000 1.074 85 H CA 0.024 56.010 56.048 -0.103 0.000 1.203 85 H CB 1.166 30.828 29.762 -0.167 0.000 1.558 85 H HN 0.841 nan 8.280 nan 0.000 0.522 98 N N 0.034 118.838 118.700 0.173 0.000 2.184 98 N HA 0.244 4.984 4.740 0.000 0.000 0.206 98 N C -0.586 175.044 175.510 0.200 0.000 1.151 98 N CA 0.062 53.248 53.050 0.226 0.000 0.878 98 N CB 0.653 39.246 38.487 0.177 0.000 1.014 98 N HN 0.161 nan 8.380 nan 0.000 0.512 99 C N 1.393 120.726 119.300 0.055 0.000 2.401 99 C HA 0.398 4.858 4.460 0.000 0.000 0.365 99 C C 0.358 175.158 174.990 -0.317 0.000 1.250 99 C CA -0.657 58.379 59.018 0.029 0.000 2.131 99 C CB -0.225 27.528 27.740 0.022 0.000 2.445 99 C HN 0.407 nan 8.230 nan 0.000 0.550 100 H N 1.029 119.764 119.070 -0.557 0.000 2.517 100 H HA 0.492 5.048 4.556 0.000 0.000 0.346 100 H C -2.250 172.796 175.328 -0.470 0.000 1.222 100 H CA -2.079 53.481 56.048 -0.815 0.000 1.314 100 H CB -0.522 28.735 29.762 -0.842 0.000 1.609 100 H HN 0.374 nan 8.280 nan 0.000 0.571 101 P HA 0.084 nan 4.420 nan 0.000 0.274 101 P C -0.708 176.267 177.300 -0.542 0.000 1.260 101 P CA -0.001 62.920 63.100 -0.298 0.000 0.793 101 P CB 0.517 32.129 31.700 -0.147 0.000 1.048 102 F N -0.484 119.397 119.950 -0.115 0.000 2.470 102 F HA 0.692 5.219 4.527 0.000 0.000 0.329 102 F C 0.499 176.247 175.800 -0.087 0.000 1.072 102 F CA -0.462 57.501 58.000 -0.063 0.000 0.989 102 F CB 1.209 40.211 39.000 0.002 0.000 1.193 102 F HN 0.189 nan 8.300 nan 0.000 0.481 103 A N 1.158 124.159 122.820 0.302 0.000 2.475 103 A HA 0.951 5.271 4.320 0.000 0.000 0.301 103 A C -1.596 176.222 177.584 0.390 0.000 1.059 103 A CA -0.578 51.628 52.037 0.282 0.000 0.710 103 A CB 1.494 20.558 19.000 0.106 0.000 1.288 103 A HN 1.223 nan 8.150 nan 0.000 0.408 104 A N 1.899 124.935 122.820 0.359 0.000 2.491 104 A HA 0.761 5.081 4.320 0.000 0.000 0.293 104 A C 0.310 177.906 177.584 0.020 0.000 1.047 104 A CA -0.038 51.947 52.037 -0.086 0.000 0.735 104 A CB 0.646 19.241 19.000 -0.675 0.000 1.281 104 A HN 1.368 nan 8.150 nan 0.000 0.398 105 R N 0.040 120.552 120.500 0.019 0.000 3.853 105 R HA -0.250 4.090 4.340 0.000 0.000 0.440 105 R C 0.972 177.392 176.300 0.201 0.000 0.241 105 R CA 2.074 58.264 56.100 0.149 0.000 1.395 105 R CB -0.639 29.775 30.300 0.191 0.000 0.984 105 R HN 0.795 nan 8.270 nan 0.000 0.570 106 R N -0.375 120.280 120.500 0.257 0.000 2.323 106 R HA 0.026 4.366 4.340 0.000 0.000 0.198 106 R C -0.032 176.368 176.300 0.166 0.000 0.988 106 R CA 0.615 56.828 56.100 0.187 0.000 1.041 106 R CB 0.066 30.411 30.300 0.075 0.000 0.926 106 R HN 0.208 nan 8.270 nan 0.000 0.476 107 W N 0.404 121.860 121.300 0.260 0.000 2.512 107 W HA 0.317 4.977 4.660 0.000 0.000 0.335 107 W C 0.175 176.876 176.519 0.302 0.000 1.088 107 W CA -0.709 56.842 57.345 0.343 0.000 1.236 107 W CB 1.050 30.755 29.460 0.408 0.000 1.307 107 W HN 0.013 nan 8.180 nan 0.000 0.567 108 C N 1.821 121.376 119.300 0.426 0.000 2.971 108 C HA 0.905 5.365 4.460 0.000 0.000 0.310 108 C C -0.917 174.094 174.990 0.034 0.000 1.285 108 C CA -1.119 57.957 59.018 0.096 0.000 1.593 108 C CB 1.050 28.813 27.740 0.039 0.000 2.076 108 C HN 0.741 nan 8.230 nan 0.000 0.472 112 N N 3.515 122.263 118.700 0.080 0.000 2.408 112 N HA 0.584 5.324 4.740 0.000 0.000 0.280 112 N C 0.027 175.342 175.510 -0.324 0.000 1.002 112 N CA 0.429 53.446 53.050 -0.055 0.000 0.907 112 N CB 1.106 39.700 38.487 0.179 0.000 1.161 112 N HN 1.035 nan 8.380 nan 0.000 0.488 113 G N 1.729 110.320 108.800 -0.347 0.000 2.247 113 G HA2 0.055 4.015 3.960 0.000 0.000 0.229 113 G HA3 0.055 4.015 3.960 0.000 0.000 0.229 113 G C -2.067 172.844 174.900 0.018 0.000 1.345 113 G CA -0.512 44.532 45.100 -0.092 0.000 1.100 113 G HN 0.742 nan 8.290 nan 0.000 0.473 114 Q N -1.940 117.999 119.800 0.231 0.000 2.721 114 Q HA 0.586 4.926 4.340 0.000 0.000 0.282 114 Q C -1.912 174.238 176.000 0.250 0.000 0.932 114 Q CA -1.083 54.858 55.803 0.229 0.000 0.816 114 Q CB 1.774 30.593 28.738 0.136 0.000 1.506 114 Q HN 1.054 nan 8.270 nan 0.000 0.399 115 V N 1.618 121.664 119.914 0.220 0.000 2.328 115 V HA 0.565 4.685 4.120 0.000 0.000 0.278 115 V C 0.666 176.952 176.094 0.321 0.000 1.021 115 V CA -0.001 62.470 62.300 0.285 0.000 0.838 115 V CB 1.072 33.082 31.823 0.312 0.000 0.999 115 V HN 0.832 nan 8.190 nan 0.000 0.447 116 G N 3.151 112.137 108.800 0.311 0.000 2.305 116 G HA2 0.408 4.368 3.960 0.000 0.000 0.243 116 G HA3 0.408 4.368 3.960 0.000 0.000 0.243 116 G C 1.096 176.223 174.900 0.378 0.000 1.288 116 G CA 0.522 45.788 45.100 0.275 0.000 0.901 116 G HN 1.802 nan 8.290 nan 0.000 0.516 117 G N 1.948 110.907 108.800 0.266 0.000 2.179 117 G HA2 -0.340 3.620 3.960 0.000 0.000 0.257 117 G HA3 -0.340 3.620 3.960 0.000 0.000 0.257 117 G C 0.913 175.864 174.900 0.085 0.000 1.010 117 G CA 0.835 46.079 45.100 0.239 0.000 0.736 117 G HN 0.974 nan 8.290 nan 0.000 0.513 118 F N 0.833 120.668 119.950 -0.191 0.000 2.087 118 F HA -0.135 4.392 4.527 0.000 0.000 0.299 118 F C 2.380 177.756 175.800 -0.706 0.000 1.100 118 F CA 2.706 60.283 58.000 -0.705 0.000 1.226 118 F CB -0.134 38.681 39.000 -0.308 0.000 0.983 118 F HN 0.452 nan 8.300 nan 0.000 0.479 119 E N 0.002 120.062 120.200 -0.233 0.000 2.130 119 E HA -0.263 4.087 4.350 0.000 0.000 0.196 119 E C 2.286 178.711 176.600 -0.292 0.000 0.998 119 E CA 1.147 57.416 56.400 -0.219 0.000 0.806 119 E CB -0.482 29.201 29.700 -0.029 0.000 0.738 119 E HN 0.524 nan 8.360 nan 0.000 0.459 120 A N 0.845 123.543 122.820 -0.203 0.000 2.067 120 A HA -0.122 4.198 4.320 0.000 0.000 0.219 120 A C 1.390 178.948 177.584 -0.043 0.000 1.158 120 A CA 0.947 52.952 52.037 -0.053 0.000 0.661 120 A CB -0.467 18.599 19.000 0.109 0.000 0.801 120 A HN 0.436 nan 8.150 nan 0.000 0.452 121 F N -3.126 116.697 119.950 -0.212 0.000 2.815 121 F HA 0.485 5.012 4.527 0.000 0.000 0.335 121 F C 0.954 176.506 175.800 -0.413 0.000 1.179 121 F CA -0.652 57.189 58.000 -0.266 0.000 1.204 121 F CB -0.233 38.677 39.000 -0.149 0.000 1.050 121 F HN 0.012 nan 8.300 nan 0.000 0.510 122 R N 1.750 121.795 120.500 -0.759 0.000 2.117 122 R HA -0.199 4.141 4.340 0.000 0.000 0.243 122 R C 2.245 178.371 176.300 -0.289 0.000 1.143 122 R CA 2.127 57.729 56.100 -0.831 0.000 0.968 122 R CB -0.138 29.793 30.300 -0.614 0.000 0.863 122 R HN 0.501 nan 8.270 nan 0.000 0.444 123 K N 0.202 120.506 120.400 -0.159 0.000 2.032 123 K HA -0.248 4.072 4.320 0.000 0.000 0.209 123 K C 2.106 178.700 176.600 -0.010 0.000 1.048 123 K CA 2.158 58.413 56.287 -0.054 0.000 0.927 123 K CB -0.001 32.468 32.500 -0.051 0.000 0.712 123 K HN 0.244 nan 8.250 nan 0.000 0.441 124 Q N -0.159 119.641 119.800 -0.001 0.000 2.124 124 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 124 Q C 1.939 178.000 176.000 0.101 0.000 0.977 124 Q CA 1.758 57.588 55.803 0.046 0.000 0.850 124 Q CB -0.170 28.598 28.738 0.049 0.000 0.901 124 Q HN 0.430 nan 8.270 nan 0.000 0.429 125 A N 0.714 123.615 122.820 0.135 0.000 1.898 125 A HA -0.108 4.212 4.320 0.000 0.000 0.216 125 A C 0.801 178.478 177.584 0.156 0.000 1.181 125 A CA 0.844 52.995 52.037 0.190 0.000 0.620 125 A CB -0.308 18.858 19.000 0.277 0.000 0.819 125 A HN 0.217 nan 8.150 nan 0.000 0.442 129 I N 2.175 122.811 120.570 0.109 0.000 2.471 129 I HA 0.398 4.568 4.170 0.000 0.000 0.286 129 I C 1.135 177.342 176.117 0.151 0.000 1.079 129 I CA -0.016 61.367 61.300 0.137 0.000 1.398 129 I CB 1.413 39.549 38.000 0.227 0.000 1.403 129 I HN 0.391 nan 8.210 nan 0.000 0.530 130 A N 5.177 128.086 122.820 0.149 0.000 2.466 130 A HA 0.024 4.344 4.320 0.000 0.000 0.238 130 A C 1.076 178.729 177.584 0.116 0.000 1.074 130 A CA -0.321 51.791 52.037 0.125 0.000 0.774 130 A CB 0.132 19.232 19.000 0.166 0.000 1.015 130 A HN 0.816 nan 8.150 nan 0.000 0.498 131 D N 0.614 121.026 120.400 0.019 0.000 2.133 131 D HA -0.193 4.447 4.640 0.000 0.000 0.195 131 D C 1.563 177.835 176.300 -0.046 0.000 0.997 131 D CA 1.879 55.867 54.000 -0.021 0.000 0.840 131 D CB -0.194 40.568 40.800 -0.064 0.000 0.947 131 D HN 0.854 nan 8.370 nan 0.000 0.452 132 E N -0.883 119.230 120.200 -0.145 0.000 2.130 132 E HA -0.173 4.177 4.350 0.000 0.000 0.196 132 E C 1.191 177.525 176.600 -0.443 0.000 0.998 132 E CA 0.854 57.028 56.400 -0.377 0.000 0.806 132 E CB 0.005 29.321 29.700 -0.639 0.000 0.738 132 E HN 0.268 nan 8.360 nan 0.000 0.459 133 F N -1.871 118.140 119.950 0.101 0.000 2.704 133 F HA 0.111 4.638 4.527 0.000 0.000 0.304 133 F C 1.475 177.363 175.800 0.147 0.000 1.094 133 F CA -0.240 57.871 58.000 0.186 0.000 1.275 133 F CB -0.124 38.893 39.000 0.028 0.000 1.073 133 F HN 0.036 nan 8.300 nan 0.000 0.586 134 Y N 0.549 120.896 120.300 0.079 0.000 2.293 134 Y HA -0.245 4.305 4.550 0.000 0.000 0.291 134 Y C 2.709 178.587 175.900 -0.036 0.000 1.137 134 Y CA 1.932 60.047 58.100 0.025 0.000 1.202 134 Y CB -0.326 38.127 38.460 -0.010 0.000 0.990 134 Y HN 0.040 nan 8.280 nan 0.000 0.537 135 T N -0.637 113.893 114.554 -0.040 0.000 2.822 135 T HA -0.276 4.074 4.350 0.000 0.000 0.270 135 T C 1.267 175.779 174.700 -0.314 0.000 1.064 135 T CA 1.944 63.909 62.100 -0.225 0.000 1.131 135 T CB -0.517 68.127 68.868 -0.373 0.000 0.858 135 T HN 0.559 nan 8.240 nan 0.000 0.483 136 Y N 0.377 120.666 120.300 -0.019 0.000 2.583 136 Y HA 0.251 4.801 4.550 0.000 0.000 0.293 136 Y C 1.307 177.156 175.900 -0.084 0.000 1.157 136 Y CA -0.233 57.858 58.100 -0.016 0.000 1.315 136 Y CB 0.039 38.509 38.460 0.016 0.000 1.021 136 Y HN -0.056 nan 8.280 nan 0.000 0.536 137 R N 2.041 122.470 120.500 -0.118 0.000 2.325 137 R HA 0.099 4.439 4.340 0.000 0.000 0.323 137 R C 0.346 176.545 176.300 -0.169 0.000 1.177 137 R CA -0.018 55.936 56.100 -0.243 0.000 1.018 137 R CB 0.026 29.969 30.300 -0.596 0.000 1.070 137 R HN -0.099 nan 8.270 nan 0.000 0.495 138 K N 1.991 122.362 120.400 -0.049 0.000 2.350 138 K HA 0.311 4.631 4.320 0.000 0.000 0.196 138 K C 0.785 177.398 176.600 0.021 0.000 1.084 138 K CA 0.947 57.237 56.287 0.005 0.000 0.967 138 K CB 0.789 33.332 32.500 0.072 0.000 0.950 138 K HN 0.638 nan 8.250 nan 0.000 0.512 139 G N 0.144 108.962 108.800 0.032 0.000 3.212 139 G HA2 0.271 4.231 3.960 0.000 0.000 0.188 139 G HA3 0.271 4.231 3.960 0.000 0.000 0.188 139 G C -0.100 174.817 174.900 0.029 0.000 1.254 139 G CA 0.019 45.152 45.100 0.055 0.000 0.957 139 G HN 0.072 nan 8.290 nan 0.000 0.596 140 S N -0.940 114.797 115.700 0.062 0.000 2.937 140 S HA 0.258 4.728 4.470 0.000 0.000 0.252 140 S C 0.641 175.312 174.600 0.119 0.000 1.022 140 S CA 0.530 58.787 58.200 0.094 0.000 1.079 140 S CB -0.294 62.968 63.200 0.105 0.000 1.035 140 S HN 0.996 nan 8.310 nan 0.000 0.594 141 T N 0.274 114.832 114.554 0.005 0.000 2.849 141 T HA 0.314 4.664 4.350 0.000 0.000 0.284 141 T C 0.891 175.323 174.700 -0.447 0.000 1.004 141 T CA 0.127 62.164 62.100 -0.105 0.000 1.021 141 T CB 0.792 69.659 68.868 -0.002 0.000 1.013 141 T HN 0.170 nan 8.240 nan 0.000 0.527 142 D N 0.982 120.880 120.400 -0.836 0.000 2.183 142 D HA -0.080 4.560 4.640 0.000 0.000 0.203 142 D C 2.035 178.048 176.300 -0.478 0.000 0.969 142 D CA 0.985 54.253 54.000 -1.221 0.000 0.842 142 D CB -0.932 39.143 40.800 -1.208 0.000 0.957 142 D HN 0.459 nan 8.370 nan 0.000 0.484 143 S N 0.393 115.978 115.700 -0.193 0.000 2.370 143 S HA -0.210 4.260 4.470 0.000 0.000 0.226 143 S C 1.813 176.203 174.600 -0.349 0.000 1.033 143 S CA 1.363 59.562 58.200 -0.002 0.000 1.011 143 S CB -0.334 63.053 63.200 0.313 0.000 0.852 143 S HN 0.484 nan 8.310 nan 0.000 0.457 144 E N 0.734 120.464 120.200 -0.784 0.000 2.106 144 E HA -0.118 4.232 4.350 0.000 0.000 0.192 144 E C 1.900 178.175 176.600 -0.542 0.000 0.984 144 E CA 1.012 56.746 56.400 -1.110 0.000 0.806 144 E CB -0.008 28.926 29.700 -1.276 0.000 0.750 144 E HN 0.290 nan 8.360 nan 0.000 0.458 145 V N 1.222 120.907 119.914 -0.383 0.000 2.343 145 V HA -0.247 3.873 4.120 0.000 0.000 0.247 145 V C 2.430 178.359 176.094 -0.275 0.000 1.051 145 V CA 1.419 63.582 62.300 -0.229 0.000 1.036 145 V CB -0.451 31.358 31.823 -0.022 0.000 0.654 145 V HN 0.314 nan 8.190 nan 0.000 0.451 146 L N -0.638 120.394 121.223 -0.318 0.000 2.012 146 L HA -0.192 4.148 4.340 0.000 0.000 0.210 146 L C 2.233 178.743 176.870 -0.600 0.000 1.073 146 L CA 2.075 56.692 54.840 -0.371 0.000 0.748 146 L CB -0.673 41.189 42.059 -0.328 0.000 0.891 146 L HN 0.356 nan 8.230 nan 0.000 0.431 147 F N -0.127 119.185 119.950 -1.063 0.000 2.095 147 F HA -0.247 4.280 4.527 0.000 0.000 0.298 147 F C 2.031 177.354 175.800 -0.795 0.000 1.104 147 F CA 1.911 59.134 58.000 -1.295 0.000 1.232 147 F CB -0.596 37.754 39.000 -1.083 0.000 0.987 147 F HN 0.028 nan 8.300 nan 0.000 0.475 148 L N -0.620 120.159 121.223 -0.739 0.000 2.179 148 L HA -0.153 4.187 4.340 0.000 0.000 0.208 148 L C 2.618 179.149 176.870 -0.565 0.000 1.096 148 L CA 0.553 54.947 54.840 -0.743 0.000 0.779 148 L CB -0.631 41.181 42.059 -0.412 0.000 0.922 148 L HN 0.239 nan 8.230 nan 0.000 0.443 149 L N -0.048 120.927 121.223 -0.414 0.000 2.093 149 L HA -0.187 4.153 4.340 0.000 0.000 0.208 149 L C 2.791 179.423 176.870 -0.397 0.000 1.085 149 L CA 1.308 55.966 54.840 -0.303 0.000 0.755 149 L CB -0.297 41.641 42.059 -0.202 0.000 0.904 149 L HN 0.264 nan 8.230 nan 0.000 0.435 150 A N 0.010 122.525 122.820 -0.508 0.000 1.902 150 A HA -0.217 4.103 4.320 0.000 0.000 0.217 150 A C 2.147 179.339 177.584 -0.655 0.000 1.181 150 A CA 1.434 53.151 52.037 -0.532 0.000 0.623 150 A CB -0.695 17.950 19.000 -0.591 0.000 0.818 150 A HN 0.433 nan 8.150 nan 0.000 0.443 151 L N -0.393 120.279 121.223 -0.918 0.000 2.042 151 L HA -0.181 4.159 4.340 0.000 0.000 0.210 151 L C 2.800 179.050 176.870 -1.034 0.000 1.076 151 L CA 1.522 55.611 54.840 -1.251 0.000 0.749 151 L CB -0.394 40.486 42.059 -1.965 0.000 0.893 151 L HN 0.315 nan 8.230 nan 0.000 0.432 152 S N -0.808 114.467 115.700 -0.709 0.000 2.419 152 S HA -0.138 4.332 4.470 0.000 0.000 0.233 152 S C 1.632 176.157 174.600 -0.125 0.000 1.016 152 S CA 0.997 59.099 58.200 -0.164 0.000 0.974 152 S CB -0.141 63.023 63.200 -0.060 0.000 0.786 152 S HN 0.365 nan 8.310 nan 0.000 0.492 153 E N -0.022 120.034 120.200 -0.240 0.000 2.479 153 E HA 0.200 4.550 4.350 0.000 0.000 0.193 153 E C 1.105 177.575 176.600 -0.217 0.000 1.049 153 E CA 0.257 56.546 56.400 -0.185 0.000 0.870 153 E CB 0.280 29.857 29.700 -0.205 0.000 0.944 153 E HN 0.519 nan 8.360 nan 0.000 0.492 154 G N 1.670 110.298 108.800 -0.288 0.000 2.141 154 G HA2 -0.272 3.688 3.960 0.000 0.000 0.195 154 G HA3 -0.272 3.688 3.960 0.000 0.000 0.195 154 G C 0.806 175.300 174.900 -0.677 0.000 1.012 154 G CA 0.365 45.193 45.100 -0.452 0.000 0.696 154 G HN 0.322 nan 8.290 nan 0.000 0.508 155 L N 0.547 121.400 121.223 -0.618 0.000 2.051 155 L HA -0.060 4.280 4.340 0.000 0.000 0.214 155 L C 2.478 178.909 176.870 -0.730 0.000 1.076 155 L CA 3.207 57.607 54.840 -0.733 0.000 0.758 155 L CB -0.377 41.113 42.059 -0.947 0.000 0.890 155 L HN 0.545 nan 8.230 nan 0.000 0.433 156 E N -1.655 118.208 120.200 -0.561 0.000 2.130 156 E HA -0.289 4.061 4.350 0.000 0.000 0.196 156 E C 1.802 178.477 176.600 0.125 0.000 0.998 156 E CA 1.672 58.011 56.400 -0.103 0.000 0.806 156 E CB -0.170 29.593 29.700 0.105 0.000 0.738 156 E HN 0.918 nan 8.360 nan 0.000 0.459 157 H N -2.083 117.007 119.070 0.034 0.000 2.681 157 H HA 0.229 4.785 4.556 0.000 0.000 0.268 157 H C 0.144 175.508 175.328 0.060 0.000 0.967 157 H CA 0.388 56.482 56.048 0.076 0.000 1.233 157 H CB 0.477 30.271 29.762 0.055 0.000 1.445 157 H HN -0.083 nan 8.280 nan 0.000 0.494 158 D N 1.420 121.649 120.400 -0.285 0.000 2.468 158 D HA 0.165 4.805 4.640 0.000 0.000 0.272 158 D C -1.891 174.311 176.300 -0.163 0.000 1.221 158 D CA -2.356 51.570 54.000 -0.123 0.000 0.860 158 D CB 1.130 41.883 40.800 -0.079 0.000 1.190 158 D HN 0.005 nan 8.370 nan 0.000 0.509 159 P HA -0.214 nan 4.420 nan 0.000 0.215 159 P C 1.363 178.618 177.300 -0.073 0.000 1.153 159 P CA 1.024 64.003 63.100 -0.201 0.000 0.853 159 P CB 0.087 31.588 31.700 -0.331 0.000 0.788 160 H N 0.532 119.566 119.070 -0.060 0.000 2.267 160 H HA -0.090 4.466 4.556 0.000 0.000 0.297 160 H C 2.118 177.516 175.328 0.118 0.000 1.080 160 H CA 2.510 58.606 56.048 0.081 0.000 1.278 160 H CB -0.918 28.904 29.762 0.099 0.000 1.365 160 H HN 0.063 nan 8.280 nan 0.000 0.489 161 G N -0.148 108.809 108.800 0.261 0.000 2.408 161 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 161 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 161 G C 1.964 176.846 174.900 -0.029 0.000 1.150 161 G CA 1.074 46.252 45.100 0.129 0.000 0.776 161 G HN 0.603 nan 8.290 nan 0.000 0.542 162 A N 0.426 123.181 122.820 -0.108 0.000 1.898 162 A HA 0.115 4.435 4.320 0.000 0.000 0.216 162 A C 2.320 179.782 177.584 -0.203 0.000 1.181 162 A CA 1.557 53.473 52.037 -0.201 0.000 0.620 162 A CB -0.410 18.394 19.000 -0.326 0.000 0.819 162 A HN 0.416 nan 8.150 nan 0.000 0.442 163 L N -0.219 120.903 121.223 -0.169 0.000 2.056 163 L HA -0.012 4.328 4.340 0.000 0.000 0.207 163 L C 2.653 179.503 176.870 -0.033 0.000 1.078 163 L CA 2.017 56.778 54.840 -0.132 0.000 0.749 163 L CB -0.790 41.190 42.059 -0.133 0.000 0.901 163 L HN 0.345 nan 8.230 nan 0.000 0.433 164 A N -0.171 122.620 122.820 -0.048 0.000 1.873 164 A HA -0.263 4.057 4.320 0.000 0.000 0.218 164 A C 2.448 179.876 177.584 -0.260 0.000 1.193 164 A CA 2.130 53.962 52.037 -0.342 0.000 0.629 164 A CB -0.604 18.167 19.000 -0.383 0.000 0.826 164 A HN 0.515 nan 8.150 nan 0.000 0.447 165 R N -0.823 119.571 120.500 -0.176 0.000 2.075 165 R HA -0.030 4.310 4.340 0.000 0.000 0.232 165 R C 2.514 178.728 176.300 -0.143 0.000 1.126 165 R CA 1.105 57.115 56.100 -0.149 0.000 0.963 165 R CB -0.454 29.774 30.300 -0.120 0.000 0.858 165 R HN 0.530 nan 8.270 nan 0.000 0.435 166 A N 1.345 124.069 122.820 -0.160 0.000 1.902 166 A HA -0.137 4.183 4.320 0.000 0.000 0.217 166 A C 2.143 179.658 177.584 -0.114 0.000 1.181 166 A CA 1.194 53.138 52.037 -0.154 0.000 0.623 166 A CB -0.467 18.401 19.000 -0.220 0.000 0.818 166 A HN 0.172 nan 8.150 nan 0.000 0.443 167 I N -0.267 120.231 120.570 -0.119 0.000 2.286 167 I HA -0.280 3.890 4.170 0.000 0.000 0.248 167 I C 2.907 178.979 176.117 -0.076 0.000 1.115 167 I CA 1.036 62.289 61.300 -0.077 0.000 1.392 167 I CB -0.254 37.681 38.000 -0.108 0.000 1.065 167 I HN 0.366 nan 8.210 nan 0.000 0.418 168 A N 0.758 123.495 122.820 -0.138 0.000 1.930 168 A HA -0.155 4.165 4.320 0.000 0.000 0.217 168 A C 2.382 179.923 177.584 -0.072 0.000 1.175 168 A CA 1.191 53.158 52.037 -0.116 0.000 0.627 168 A CB -0.443 18.468 19.000 -0.149 0.000 0.815 168 A HN 0.302 nan 8.150 nan 0.000 0.443 169 R N -0.569 119.891 120.500 -0.067 0.000 2.075 169 R HA 0.009 4.349 4.340 0.000 0.000 0.232 169 R C 1.993 178.286 176.300 -0.012 0.000 1.126 169 R CA 1.394 57.466 56.100 -0.046 0.000 0.963 169 R CB -0.452 29.822 30.300 -0.043 0.000 0.858 169 R HN 0.471 nan 8.270 nan 0.000 0.435 170 L N 0.339 121.580 121.223 0.031 0.000 2.109 170 L HA -0.114 4.226 4.340 0.000 0.000 0.207 170 L C 2.559 179.499 176.870 0.116 0.000 1.086 170 L CA 1.103 56.020 54.840 0.128 0.000 0.760 170 L CB -0.353 41.802 42.059 0.160 0.000 0.910 170 L HN 0.286 nan 8.230 nan 0.000 0.437 171 E N 0.297 120.546 120.200 0.082 0.000 2.077 171 E HA -0.200 4.150 4.350 0.000 0.000 0.193 171 E C 2.123 178.691 176.600 -0.053 0.000 0.989 171 E CA 1.237 57.688 56.400 0.085 0.000 0.800 171 E CB -0.119 29.653 29.700 0.119 0.000 0.746 171 E HN 0.468 nan 8.360 nan 0.000 0.452 172 G N 0.849 109.592 108.800 -0.094 0.000 2.422 172 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 172 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 172 G C 1.551 176.279 174.900 -0.286 0.000 1.140 172 G CA 0.438 45.432 45.100 -0.177 0.000 0.775 172 G HN 0.181 nan 8.290 nan 0.000 0.545 173 L N 0.441 121.492 121.223 -0.286 0.000 2.056 173 L HA -0.054 4.286 4.340 0.000 0.000 0.207 173 L C 3.108 179.439 176.870 -0.899 0.000 1.078 173 L CA 1.218 55.731 54.840 -0.544 0.000 0.749 173 L CB -0.352 41.441 42.059 -0.444 0.000 0.901 173 L HN 0.331 nan 8.230 nan 0.000 0.433 174 S N -0.449 114.931 115.700 -0.533 0.000 2.356 174 S HA -0.174 4.296 4.470 0.000 0.000 0.223 174 S C 2.238 176.643 174.600 -0.325 0.000 1.032 174 S CA 1.004 59.093 58.200 -0.184 0.000 1.005 174 S CB -0.097 63.310 63.200 0.345 0.000 0.867 174 S HN 0.254 nan 8.310 nan 0.000 0.449 175 R N 0.839 120.962 120.500 -0.629 0.000 2.096 175 R HA -0.109 4.231 4.340 0.000 0.000 0.240 175 R C 2.472 178.505 176.300 -0.444 0.000 1.139 175 R CA 1.597 57.221 56.100 -0.793 0.000 0.952 175 R CB -1.169 28.817 30.300 -0.524 0.000 0.854 175 R HN 0.549 nan 8.270 nan 0.000 0.436 176 A N 0.083 122.605 122.820 -0.496 0.000 1.898 176 A HA -0.097 4.223 4.320 0.000 0.000 0.214 176 A C 1.399 178.679 177.584 -0.507 0.000 1.183 176 A CA 1.109 52.801 52.037 -0.575 0.000 0.622 176 A CB -0.165 18.298 19.000 -0.895 0.000 0.824 176 A HN 0.348 nan 8.150 nan 0.000 0.444 177 H N -2.044 116.888 119.070 -0.231 0.000 3.360 177 H HA 0.248 4.804 4.556 0.000 0.000 0.262 177 H C 1.229 176.619 175.328 0.103 0.000 1.149 177 H CA 0.443 56.437 56.048 -0.092 0.000 1.181 177 H CB 0.093 29.774 29.762 -0.135 0.000 1.564 177 H HN 0.459 nan 8.280 nan 0.000 0.565 178 G N 0.727 109.649 108.800 0.203 0.000 2.940 178 G HA2 0.449 4.409 3.960 0.000 0.000 0.164 178 G HA3 0.449 4.409 3.960 0.000 0.000 0.164 178 G C -0.089 175.008 174.900 0.327 0.000 1.326 178 G CA 0.141 45.503 45.100 0.436 0.000 1.020 178 G HN 0.268 nan 8.290 nan 0.000 0.586 179 T N -4.048 110.710 114.554 0.341 0.000 2.812 179 T HA 0.592 4.942 4.350 0.000 0.000 0.294 179 T C -0.408 174.336 174.700 0.073 0.000 1.159 179 T CA -0.488 61.745 62.100 0.221 0.000 1.008 179 T CB 1.449 70.397 68.868 0.133 0.000 1.289 179 T HN 0.428 nan 8.240 nan 0.000 0.514 180 T N 2.975 117.440 114.554 -0.148 0.000 2.899 180 T HA 0.494 4.844 4.350 0.000 0.000 0.295 180 T C -2.228 172.390 174.700 -0.137 0.000 1.033 180 T CA -1.026 60.837 62.100 -0.396 0.000 1.084 180 T CB 0.261 68.971 68.868 -0.263 0.000 0.979 180 T HN 0.616 nan 8.240 nan 0.000 0.532 181 P HA 0.134 nan 4.420 nan 0.000 0.268 181 P C -0.145 177.101 177.300 -0.091 0.000 1.204 181 P CA -0.238 62.768 63.100 -0.156 0.000 0.768 181 P CB 0.451 32.124 31.700 -0.045 0.000 0.842 185 L N 1.650 123.048 121.223 0.291 0.000 2.543 185 L HA 0.553 4.893 4.340 0.000 0.000 0.265 185 L C -1.208 175.873 176.870 0.351 0.000 0.945 185 L CA -0.184 54.926 54.840 0.451 0.000 0.869 185 L CB 2.173 44.502 42.059 0.451 0.000 1.294 185 L HN 0.773 nan 8.230 nan 0.000 0.405 186 S N 3.692 119.620 115.700 0.379 0.000 2.532 186 S HA 0.988 5.458 4.470 0.000 0.000 0.299 186 S C -0.729 174.184 174.600 0.520 0.000 1.105 186 S CA -0.130 58.314 58.200 0.406 0.000 1.018 186 S CB 1.997 65.390 63.200 0.322 0.000 1.021 186 S HN 1.052 nan 8.310 nan 0.000 0.483 187 A N 1.833 124.876 122.820 0.372 0.000 2.449 187 A HA 0.963 5.283 4.320 0.000 0.000 0.302 187 A C -0.413 177.116 177.584 -0.092 0.000 1.048 187 A CA -0.674 51.382 52.037 0.032 0.000 0.708 187 A CB 1.495 20.464 19.000 -0.051 0.000 1.274 187 A HN 1.781 nan 8.150 nan 0.000 0.410 188 A N 1.177 123.658 122.820 -0.564 0.000 2.365 188 A HA 0.970 5.291 4.320 0.000 0.000 0.318 188 A C -0.823 176.676 177.584 -0.141 0.000 1.091 188 A CA -0.493 51.250 52.037 -0.490 0.000 0.763 188 A CB 0.538 18.915 19.000 -1.038 0.000 1.248 188 A HN 1.910 nan 8.150 nan 0.000 0.442 189 F N -0.420 119.447 119.950 -0.138 0.000 2.693 189 F HA 0.868 5.395 4.527 0.000 0.000 0.309 189 F C -0.554 175.405 175.800 0.265 0.000 1.129 189 F CA -0.787 57.267 58.000 0.090 0.000 0.948 189 F CB 1.121 40.302 39.000 0.301 0.000 1.315 189 F HN 0.777 nan 8.300 nan 0.000 0.447 190 S N -0.185 115.744 115.700 0.382 0.000 2.565 190 S HA 0.481 4.951 4.470 0.000 0.000 0.269 190 S C -1.371 173.040 174.600 -0.314 0.000 1.153 190 S CA -0.180 58.038 58.200 0.031 0.000 0.835 190 S CB 1.640 64.823 63.200 -0.029 0.000 1.122 190 S HN 0.990 nan 8.310 nan 0.000 0.462 191 D N 0.564 120.451 120.400 -0.855 0.000 2.440 191 D HA 0.334 4.974 4.640 0.000 0.000 0.216 191 D C 1.266 177.101 176.300 -0.774 0.000 1.150 191 D CA 0.608 53.881 54.000 -1.212 0.000 0.832 191 D CB 0.017 39.870 40.800 -1.578 0.000 0.992 191 D HN 1.252 nan 8.370 nan 0.000 0.502 192 G N 0.398 108.544 108.800 -1.090 0.000 2.234 192 G HA2 -0.314 3.646 3.960 0.000 0.000 0.235 192 G HA3 -0.314 3.646 3.960 0.000 0.000 0.235 192 G C 1.068 175.515 174.900 -0.755 0.000 0.997 192 G CA 0.393 44.549 45.100 -1.574 0.000 0.623 192 G HN 0.365 nan 8.290 nan 0.000 0.514 193 Q N -0.590 118.911 119.800 -0.499 0.000 2.471 193 Q HA 0.194 4.534 4.340 0.000 0.000 0.259 193 Q C 0.348 176.234 176.000 -0.189 0.000 0.850 193 Q CA 1.154 56.795 55.803 -0.270 0.000 0.981 193 Q CB 0.986 29.602 28.738 -0.205 0.000 1.180 193 Q HN 0.444 nan 8.270 nan 0.000 0.571 194 T N 2.023 116.370 114.554 -0.345 0.000 2.841 194 T HA 0.504 4.854 4.350 0.000 0.000 0.283 194 T C -1.090 173.253 174.700 -0.595 0.000 1.000 194 T CA -0.492 61.302 62.100 -0.510 0.000 0.977 194 T CB 1.811 70.289 68.868 -0.650 0.000 0.979 194 T HN -0.025 nan 8.240 nan 0.000 0.446 195 L N 4.008 124.845 121.223 -0.644 0.000 2.282 195 L HA 0.629 4.969 4.340 0.000 0.000 0.288 195 L C -1.698 174.721 176.870 -0.752 0.000 1.033 195 L CA -0.431 54.087 54.840 -0.537 0.000 0.807 195 L CB 0.258 42.128 42.059 -0.315 0.000 1.209 195 L HN 0.606 nan 8.230 nan 0.000 0.423 196 Y N 3.820 123.776 120.300 -0.574 0.000 2.468 196 Y HA 0.847 5.397 4.550 0.000 0.000 0.342 196 Y C 0.159 175.632 175.900 -0.711 0.000 1.021 196 Y CA -0.598 57.051 58.100 -0.752 0.000 1.079 196 Y CB 2.091 39.791 38.460 -1.267 0.000 1.226 196 Y HN 0.769 nan 8.280 nan 0.000 0.460 197 A N 1.278 123.944 122.820 -0.258 0.000 2.515 197 A HA 0.966 5.286 4.320 0.000 0.000 0.298 197 A C -1.526 176.061 177.584 0.005 0.000 1.059 197 A CA -0.442 51.559 52.037 -0.061 0.000 0.698 197 A CB 1.334 20.383 19.000 0.082 0.000 1.289 197 A HN 0.976 nan 8.150 nan 0.000 0.404 198 A N 1.004 123.886 122.820 0.103 0.000 2.539 198 A HA 0.919 5.239 4.320 0.000 0.000 0.296 198 A C -0.577 177.090 177.584 0.138 0.000 1.073 198 A CA -0.628 51.389 52.037 -0.032 0.000 0.700 198 A CB 1.495 20.280 19.000 -0.359 0.000 1.296 198 A HN 1.004 nan 8.150 nan 0.000 0.405 199 R N 0.858 121.458 120.500 0.166 0.000 2.510 199 R HA 0.558 4.898 4.340 0.000 0.000 0.294 199 R C -2.318 174.198 176.300 0.359 0.000 1.056 199 R CA -0.360 55.883 56.100 0.238 0.000 0.918 199 R CB 1.458 31.851 30.300 0.155 0.000 1.187 199 R HN 0.915 nan 8.270 nan 0.000 0.437 200 Y N 1.496 121.931 120.300 0.226 0.000 2.571 200 Y HA 0.571 5.121 4.550 0.000 0.000 0.341 200 Y C -1.767 174.222 175.900 0.148 0.000 1.076 200 Y CA -0.480 57.746 58.100 0.210 0.000 1.029 200 Y CB 2.504 41.138 38.460 0.289 0.000 1.308 200 Y HN 0.500 nan 8.280 nan 0.000 0.461 201 S N 1.636 116.760 115.700 -0.960 0.000 2.546 201 S HA 0.350 4.820 4.470 0.000 0.000 0.272 201 S C 0.058 174.070 174.600 -0.981 0.000 1.140 201 S CA -0.101 57.638 58.200 -0.769 0.000 0.920 201 S CB 1.055 64.076 63.200 -0.298 0.000 1.083 201 S HN 1.020 nan 8.310 nan 0.000 0.476 202 S N 2.103 117.469 115.700 -0.556 0.000 2.547 202 S HA 0.041 4.511 4.470 0.000 0.000 0.235 202 S C 0.400 174.885 174.600 -0.192 0.000 0.980 202 S CA 0.998 59.064 58.200 -0.224 0.000 0.941 202 S CB -0.724 62.492 63.200 0.026 0.000 0.763 202 S HN 0.846 nan 8.310 nan 0.000 0.532 203 D N -0.822 119.437 120.400 -0.235 0.000 2.846 203 D HA 0.212 4.852 4.640 0.000 0.000 0.273 203 D C 0.354 176.473 176.300 -0.302 0.000 1.145 203 D CA -0.868 52.982 54.000 -0.250 0.000 1.091 203 D CB -0.222 40.516 40.800 -0.104 0.000 1.364 203 D HN 0.037 nan 8.370 nan 0.000 0.613 204 H N -0.972 118.074 119.070 -0.040 0.000 2.547 204 H HA 0.304 4.860 4.556 0.000 0.000 0.266 204 H C 0.053 175.362 175.328 -0.032 0.000 0.988 204 H CA 0.352 56.382 56.048 -0.030 0.000 1.147 204 H CB 0.367 30.120 29.762 -0.015 0.000 1.365 204 H HN 0.161 nan 8.280 nan 0.000 0.589 205 I N 1.320 121.908 120.570 0.031 0.000 2.339 205 I HA 0.419 4.589 4.170 0.000 0.000 0.290 205 I C -0.191 175.913 176.117 -0.022 0.000 0.994 205 I CA -0.682 60.625 61.300 0.013 0.000 1.191 205 I CB 1.678 39.686 38.000 0.015 0.000 1.343 205 I HN -0.035 nan 8.210 nan 0.000 0.458 206 A N 7.777 130.587 122.820 -0.017 0.000 2.359 206 A HA 0.779 5.099 4.320 0.000 0.000 0.303 206 A C -2.693 174.883 177.584 -0.013 0.000 1.066 206 A CA -1.602 50.425 52.037 -0.017 0.000 0.730 206 A CB 0.909 19.898 19.000 -0.018 0.000 1.211 206 A HN 0.396 nan 8.150 nan 0.000 0.439 207 P HA 0.113 nan 4.420 nan 0.000 0.264 207 P C 0.356 177.615 177.300 -0.069 0.000 1.183 207 P CA 0.307 63.388 63.100 -0.031 0.000 0.763 207 P CB 0.637 32.335 31.700 -0.003 0.000 0.807 208 S N 1.612 117.235 115.700 -0.127 0.000 2.585 208 S HA 0.455 4.925 4.470 0.000 0.000 0.273 208 S C -0.174 174.239 174.600 -0.311 0.000 1.339 208 S CA -0.532 57.532 58.200 -0.227 0.000 1.028 208 S CB 0.481 63.576 63.200 -0.176 0.000 0.906 208 S HN 0.204 nan 8.310 nan 0.000 0.528 209 V N 2.714 122.368 119.914 -0.433 0.000 2.733 209 V HA 0.519 4.639 4.120 0.000 0.000 0.306 209 V C -1.540 174.293 176.094 -0.436 0.000 1.084 209 V CA -0.677 61.438 62.300 -0.308 0.000 0.905 209 V CB 1.189 32.998 31.823 -0.024 0.000 1.010 209 V HN 0.967 nan 8.190 nan 0.000 0.424 210 Y N 3.948 124.265 120.300 0.027 0.000 2.545 210 Y HA 0.829 5.379 4.550 0.000 0.000 0.348 210 Y C -0.443 175.737 175.900 0.466 0.000 1.002 210 Y CA -0.964 57.229 58.100 0.154 0.000 1.039 210 Y CB 2.304 40.732 38.460 -0.054 0.000 1.271 210 Y HN 0.749 nan 8.280 nan 0.000 0.467 211 Y N -0.697 120.011 120.300 0.680 0.000 2.638 211 Y HA 0.926 5.476 4.550 0.000 0.000 0.335 211 Y C -1.442 174.755 175.900 0.494 0.000 1.155 211 Y CA -1.720 56.760 58.100 0.634 0.000 1.046 211 Y CB 1.794 40.497 38.460 0.406 0.000 1.303 211 Y HN 0.659 nan 8.280 nan 0.000 0.460 212 R N -0.205 120.590 120.500 0.492 0.000 2.765 212 R HA 0.347 4.687 4.340 0.000 0.000 0.277 212 R C -2.523 173.769 176.300 -0.013 0.000 1.028 212 R CA -1.060 55.116 56.100 0.127 0.000 0.860 212 R CB 0.637 30.681 30.300 -0.427 0.000 1.270 212 R HN 0.842 nan 8.270 nan 0.000 0.484 213 Y N 0.913 120.869 120.300 -0.573 0.000 2.365 213 Y HA 0.400 4.950 4.550 0.000 0.000 0.340 213 Y C -0.035 175.503 175.900 -0.603 0.000 1.016 213 Y CA -0.105 57.384 58.100 -1.020 0.000 1.196 213 Y CB 1.423 39.020 38.460 -1.440 0.000 1.167 213 Y HN 0.700 nan 8.280 nan 0.000 0.509 214 S N 6.251 121.364 115.700 -0.979 0.000 2.485 214 S HA 0.114 4.585 4.470 0.000 0.000 0.312 214 S C 0.843 174.979 174.600 -0.774 0.000 1.102 214 S CA -0.509 57.310 58.200 -0.635 0.000 1.066 214 S CB -0.175 62.831 63.200 -0.324 0.000 1.102 214 S HN 0.918 nan 8.310 nan 0.000 0.519 215 H N 3.830 122.620 119.070 -0.466 0.000 2.421 215 H HA -0.104 4.452 4.556 0.000 0.000 0.298 215 H C 2.321 177.537 175.328 -0.187 0.000 1.087 215 H CA 1.446 57.338 56.048 -0.260 0.000 1.330 215 H CB -0.157 29.558 29.762 -0.078 0.000 1.388 215 H HN 0.779 nan 8.280 nan 0.000 0.526 216 A N 1.707 124.499 122.820 -0.047 0.000 1.865 216 A HA -0.199 4.121 4.320 0.000 0.000 0.217 216 A C 2.459 180.002 177.584 -0.068 0.000 1.191 216 A CA 1.568 53.577 52.037 -0.047 0.000 0.623 216 A CB -0.423 18.550 19.000 -0.045 0.000 0.826 216 A HN 0.318 nan 8.150 nan 0.000 0.444 217 R N -1.601 118.836 120.500 -0.105 0.000 2.193 217 R HA 0.023 4.363 4.340 0.000 0.000 0.213 217 R C -0.158 176.120 176.300 -0.037 0.000 1.055 217 R CA 0.599 56.666 56.100 -0.056 0.000 0.995 217 R CB 0.011 30.298 30.300 -0.022 0.000 0.893 217 R HN 0.498 nan 8.270 nan 0.000 0.459 218 Q N -0.655 119.026 119.800 -0.198 0.000 2.456 218 Q HA -0.128 4.212 4.340 0.000 0.000 0.325 218 Q C -0.487 175.433 176.000 -0.134 0.000 1.453 218 Q CA 1.122 56.819 55.803 -0.178 0.000 0.848 218 Q CB -1.650 27.101 28.738 0.022 0.000 1.123 218 Q HN 0.613 nan 8.270 nan 0.000 0.374 219 G N -0.768 107.734 108.800 -0.497 0.000 2.466 219 G HA2 0.460 4.420 3.960 0.000 0.000 0.291 219 G HA3 0.460 4.420 3.960 0.000 0.000 0.291 219 G C -1.748 172.874 174.900 -0.463 0.000 1.460 219 G CA -0.939 43.981 45.100 -0.301 0.000 0.791 219 G HN 0.098 nan 8.290 nan 0.000 0.505 220 W N 0.390 121.587 121.300 -0.172 0.000 2.316 220 W HA 0.651 5.311 4.660 0.000 0.000 0.321 220 W C 0.439 176.961 176.519 0.005 0.000 1.203 220 W CA 0.123 57.455 57.345 -0.022 0.000 1.214 220 W CB 1.938 31.410 29.460 0.020 0.000 1.169 220 W HN 0.742 nan 8.180 nan 0.000 0.561 221 A N 2.408 125.447 122.820 0.364 0.000 2.342 221 A HA 0.844 5.164 4.320 0.000 0.000 0.323 221 A C -1.406 176.521 177.584 0.573 0.000 1.125 221 A CA -0.715 51.584 52.037 0.437 0.000 0.785 221 A CB 1.060 20.314 19.000 0.422 0.000 1.221 221 A HN 0.429 nan 8.150 nan 0.000 0.463 222 V N 2.963 123.191 119.914 0.524 0.000 2.531 222 V HA 0.646 4.766 4.120 0.000 0.000 0.301 222 V C -0.201 176.213 176.094 0.534 0.000 1.034 222 V CA -0.436 62.203 62.300 0.565 0.000 0.865 222 V CB 1.312 33.411 31.823 0.461 0.000 0.995 222 V HN 1.203 nan 8.190 nan 0.000 0.424 223 V N 1.634 121.703 119.914 0.258 0.000 3.078 223 V HA 0.716 4.836 4.120 0.000 0.000 0.311 223 V C 0.601 176.330 176.094 -0.608 0.000 1.138 223 V CA -0.004 62.194 62.300 -0.169 0.000 1.007 223 V CB 2.152 33.851 31.823 -0.207 0.000 1.045 223 V HN 0.860 nan 8.190 nan 0.000 0.432 224 S N -0.165 114.959 115.700 -0.959 0.000 2.660 224 S HA 0.658 5.128 4.470 0.000 0.000 0.227 224 S C 0.332 174.692 174.600 -0.401 0.000 0.948 224 S CA 0.933 58.594 58.200 -0.899 0.000 0.948 224 S CB -0.989 61.553 63.200 -1.097 0.000 0.779 224 S HN 2.107 nan 8.310 nan 0.000 0.487 235 T N 1.590 116.194 114.554 0.084 0.000 2.799 235 T HA 0.319 4.669 4.350 0.000 0.000 0.286 235 T C -0.437 174.250 174.700 -0.020 0.000 0.973 235 T CA -0.591 61.441 62.100 -0.114 0.000 1.035 235 T CB 1.405 69.966 68.868 -0.513 0.000 0.932 235 T HN 0.368 nan 8.240 nan 0.000 0.469 236 E N 2.429 122.678 120.200 0.081 0.000 2.316 236 E HA 0.240 4.590 4.350 0.000 0.000 0.275 236 E C -0.732 175.875 176.600 0.012 0.000 1.029 236 E CA -0.737 55.666 56.400 0.004 0.000 0.871 236 E CB 0.472 30.179 29.700 0.011 0.000 1.022 236 E HN 0.346 nan 8.360 nan 0.000 0.418 237 L N 6.390 127.637 121.223 0.040 0.000 2.295 237 L HA 0.210 4.550 4.340 0.000 0.000 0.288 237 L C 0.028 176.923 176.870 0.041 0.000 1.079 237 L CA -0.032 54.898 54.840 0.151 0.000 0.830 237 L CB 0.233 42.431 42.059 0.232 0.000 1.200 237 L HN 0.510 nan 8.230 nan 0.000 0.438 238 R N 4.684 125.225 120.500 0.068 0.000 2.738 238 R HA 0.366 4.706 4.340 0.000 0.000 0.268 238 R C -2.338 174.010 176.300 0.081 0.000 1.062 238 R CA -1.649 54.483 56.100 0.053 0.000 1.158 238 R CB -0.818 29.525 30.300 0.071 0.000 1.046 238 R HN 0.393 nan 8.270 nan 0.000 0.493 239 P HA -0.028 nan 4.420 nan 0.000 0.267 239 P C 0.351 177.751 177.300 0.167 0.000 1.201 239 P CA 0.977 64.140 63.100 0.106 0.000 0.775 239 P CB 0.370 32.105 31.700 0.059 0.000 0.854 240 G N 0.378 109.340 108.800 0.269 0.000 2.176 240 G HA2 -0.212 3.748 3.960 0.000 0.000 0.252 240 G HA3 -0.212 3.748 3.960 0.000 0.000 0.252 240 G C 0.095 175.185 174.900 0.317 0.000 1.024 240 G CA -0.239 45.057 45.100 0.328 0.000 0.755 240 G HN 0.565 nan 8.290 nan 0.000 0.507 244 T N 5.598 119.968 114.554 -0.307 0.000 2.906 244 T HA 0.670 5.020 4.350 0.000 0.000 0.302 244 T C -0.717 173.641 174.700 -0.570 0.000 1.002 244 T CA -0.071 61.804 62.100 -0.375 0.000 0.988 244 T CB 0.643 69.405 68.868 -0.177 0.000 0.972 244 T HN 0.447 nan 8.240 nan 0.000 0.447 245 I N 3.037 123.169 120.570 -0.729 0.000 2.389 245 I HA 0.714 4.884 4.170 0.000 0.000 0.288 245 I C 0.712 176.275 176.117 -0.924 0.000 0.999 245 I CA -0.430 60.350 61.300 -0.866 0.000 1.129 245 I CB 1.662 39.086 38.000 -0.959 0.000 1.288 245 I HN 0.751 nan 8.210 nan 0.000 0.444 246 G N 3.025 111.388 108.800 -0.727 0.000 2.911 246 G HA2 0.516 4.476 3.960 0.000 0.000 0.299 246 G HA3 0.516 4.476 3.960 0.000 0.000 0.299 246 G C 0.466 175.202 174.900 -0.273 0.000 1.283 246 G CA 0.082 44.856 45.100 -0.542 0.000 0.805 246 G HN 0.543 nan 8.290 nan 0.000 0.548 247 A N -1.374 121.377 122.820 -0.116 0.000 2.139 247 A HA 0.257 4.577 4.320 0.000 0.000 0.221 247 A C 2.043 179.592 177.584 -0.058 0.000 1.159 247 A CA 2.822 54.837 52.037 -0.036 0.000 0.662 247 A CB -0.735 18.250 19.000 -0.025 0.000 0.796 247 A HN 1.253 nan 8.150 nan 0.000 0.463 248 E N -1.471 118.662 120.200 -0.110 0.000 2.452 248 E HA 0.420 4.770 4.350 0.000 0.000 0.197 248 E C 1.258 177.793 176.600 -0.107 0.000 1.022 248 E CA 1.293 57.637 56.400 -0.093 0.000 0.890 248 E CB -0.563 29.081 29.700 -0.092 0.000 0.918 248 E HN 1.988 nan 8.360 nan 0.000 0.496 249 G N -1.309 107.388 108.800 -0.173 0.000 2.306 249 G HA2 0.472 4.432 3.960 0.000 0.000 0.262 249 G HA3 0.472 4.432 3.960 0.000 0.000 0.262 249 G C -0.390 174.202 174.900 -0.514 0.000 1.263 249 G CA -0.124 44.855 45.100 -0.203 0.000 1.088 249 G HN 1.331 nan 8.290 nan 0.000 0.489 250 A N -0.593 121.838 122.820 -0.648 0.000 2.305 250 A HA 1.054 5.374 4.320 0.000 0.000 0.322 250 A C 0.357 177.707 177.584 -0.391 0.000 1.187 250 A CA 0.850 52.413 52.037 -0.791 0.000 0.825 250 A CB 1.081 19.345 19.000 -1.227 0.000 1.164 250 A HN 2.528 nan 8.150 nan 0.000 0.498 251 A N 2.388 125.003 122.820 -0.342 0.000 2.486 251 A HA 0.702 5.022 4.320 0.000 0.000 0.300 251 A C -0.687 176.812 177.584 -0.141 0.000 1.048 251 A CA -0.537 51.396 52.037 -0.174 0.000 0.696 251 A CB 1.120 20.046 19.000 -0.124 0.000 1.278 251 A HN 0.801 nan 8.150 nan 0.000 0.405 252 E N 0.722 120.895 120.200 -0.045 0.000 2.212 252 E HA 0.676 5.026 4.350 0.000 0.000 0.270 252 E C -0.471 176.158 176.600 0.048 0.000 0.956 252 E CA -0.848 55.557 56.400 0.008 0.000 0.825 252 E CB 2.205 31.950 29.700 0.075 0.000 1.167 252 E HN 0.575 nan 8.360 nan 0.000 0.400 253 R N 2.008 122.563 120.500 0.092 0.000 2.629 253 R HA 0.148 4.488 4.340 0.000 0.000 0.266 253 R C -1.493 174.934 176.300 0.212 0.000 1.051 253 R CA -0.625 55.553 56.100 0.131 0.000 0.895 253 R CB 1.393 31.765 30.300 0.121 0.000 1.246 253 R HN 0.495 nan 8.270 nan 0.000 0.459 254 D N 2.092 122.617 120.400 0.208 0.000 2.423 254 D HA 0.141 4.781 4.640 0.000 0.000 0.238 254 D C -0.806 175.749 176.300 0.423 0.000 1.142 254 D CA 0.909 55.057 54.000 0.248 0.000 0.884 254 D CB 0.449 41.346 40.800 0.161 0.000 1.199 254 D HN 0.294 nan 8.370 nan 0.000 0.438 255 F N 0.826 120.863 119.950 0.145 0.000 2.831 255 F HA 0.443 4.970 4.527 0.000 0.000 0.346 255 F C -1.300 174.494 175.800 -0.010 0.000 1.224 255 F CA -0.798 57.232 58.000 0.051 0.000 1.048 255 F CB 1.137 40.123 39.000 -0.024 0.000 1.339 255 F HN 0.266 nan 8.300 nan 0.000 0.514 256 A N 6.579 129.118 122.820 -0.470 0.000 3.082 256 A HA 0.650 4.970 4.320 0.000 0.000 0.328 256 A C -2.353 174.907 177.584 -0.539 0.000 1.089 256 A CA -1.184 50.621 52.037 -0.387 0.000 0.802 256 A CB -0.567 18.356 19.000 -0.128 0.000 1.138 256 A HN 0.557 nan 8.150 nan 0.000 0.474 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.683 63.100 -0.694 0.000 0.800 257 P CB 0.000 31.180 31.700 -0.866 0.000 0.726