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 1ysq_1_A DATA FIRST_RESID 5 DATA SEQUENCE SLNIIHIAAP HLEALNIATG ETINFSSRED DHAILIYKLE PTTGMLRTRA DATA SEQUENCE YIGQHMPLYC SAMGKIYMAF GHPDYVKSYW ESHQHEIQPL TRNTITELPA DATA SEQUENCE MFDELAHIRE SGAAMDREEN ELGVSCIAVP VFDIHGRVPY AVSISLSTSR DATA SEQUENCE LKQVGEKNLL KPLRETAQAI SNELGFTXXX XXXAITG 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.658 174.600 0.096 0.000 1.055 5 S CA 0.000 58.270 58.200 0.116 0.000 1.107 5 S CB 0.000 63.278 63.200 0.130 0.000 0.593 6 L N 2.516 123.790 121.223 0.085 0.000 1.990 6 L HA -0.178 4.163 4.340 0.000 0.000 0.213 6 L C 2.171 179.086 176.870 0.075 0.000 1.072 6 L CA 1.560 56.446 54.840 0.077 0.000 0.755 6 L CB -0.737 41.354 42.059 0.054 0.000 0.889 6 L HN 0.296 nan 8.230 nan 0.000 0.432 7 N N 0.134 118.869 118.700 0.059 0.000 2.069 7 N HA -0.207 4.533 4.740 0.000 0.000 0.191 7 N C 1.789 177.328 175.510 0.050 0.000 1.031 7 N CA 1.409 54.494 53.050 0.059 0.000 0.852 7 N CB -0.445 38.072 38.487 0.050 0.000 1.018 7 N HN 0.220 nan 8.380 nan 0.000 0.423 8 I N 1.124 121.693 120.570 -0.001 0.000 2.315 8 I HA -0.079 4.091 4.170 0.000 0.000 0.248 8 I C 1.885 177.933 176.117 -0.114 0.000 1.117 8 I CA 0.768 62.001 61.300 -0.111 0.000 1.404 8 I CB -0.121 37.652 38.000 -0.379 0.000 1.071 8 I HN 0.047 nan 8.210 nan 0.000 0.419 9 I N -0.448 120.103 120.570 -0.032 0.000 2.315 9 I HA -0.322 3.849 4.170 0.000 0.000 0.248 9 I C 2.466 178.526 176.117 -0.096 0.000 1.117 9 I CA 1.460 62.706 61.300 -0.090 0.000 1.404 9 I CB -0.558 37.490 38.000 0.079 0.000 1.071 9 I HN 0.319 nan 8.210 nan 0.000 0.419 10 H N 1.190 120.216 119.070 -0.073 0.000 2.319 10 H HA -0.163 4.394 4.556 0.000 0.000 0.299 10 H C 2.153 177.429 175.328 -0.086 0.000 1.092 10 H CA 1.993 58.005 56.048 -0.059 0.000 1.302 10 H CB -0.040 29.707 29.762 -0.025 0.000 1.373 10 H HN 0.221 nan 8.280 nan 0.000 0.497 11 I N -0.291 120.230 120.570 -0.080 0.000 2.179 11 I HA -0.256 3.914 4.170 0.000 0.000 0.242 11 I C 2.610 178.630 176.117 -0.162 0.000 1.088 11 I CA 1.206 62.439 61.300 -0.111 0.000 1.357 11 I CB -0.443 37.516 38.000 -0.068 0.000 1.051 11 I HN 0.415 nan 8.210 nan 0.000 0.409 12 A N 0.453 123.089 122.820 -0.306 0.000 1.930 12 A HA 0.061 4.381 4.320 0.000 0.000 0.215 12 A C 2.538 179.842 177.584 -0.467 0.000 1.176 12 A CA 1.165 52.921 52.037 -0.468 0.000 0.632 12 A CB -0.651 17.739 19.000 -1.017 0.000 0.819 12 A HN 0.389 nan 8.150 nan 0.000 0.445 13 A N 0.836 123.368 122.820 -0.480 0.000 1.903 13 A HA -0.127 4.193 4.320 0.000 0.000 0.219 13 A C 0.204 177.651 177.584 -0.228 0.000 1.191 13 A CA 2.152 53.967 52.037 -0.370 0.000 0.638 13 A CB -1.770 17.148 19.000 -0.137 0.000 0.823 13 A HN 0.460 nan 8.150 nan 0.000 0.451 14 P HA -0.147 nan 4.420 nan 0.000 0.217 14 P C 1.106 178.215 177.300 -0.319 0.000 1.150 14 P CA 1.443 64.356 63.100 -0.311 0.000 0.832 14 P CB -0.263 31.167 31.700 -0.449 0.000 0.787 15 H N -0.932 118.027 119.070 -0.185 0.000 2.363 15 H HA 0.063 4.618 4.556 -0.000 0.000 0.301 15 H C 2.080 177.313 175.328 -0.158 0.000 1.074 15 H CA 1.029 56.976 56.048 -0.168 0.000 1.354 15 H CB -0.808 28.831 29.762 -0.205 0.000 1.397 15 H HN 0.137 nan 8.280 nan 0.000 0.516 16 L N 0.675 121.834 121.223 -0.107 0.000 2.056 16 L HA -0.136 4.204 4.340 0.000 0.000 0.207 16 L C 2.495 179.375 176.870 0.017 0.000 1.078 16 L CA 1.120 55.911 54.840 -0.083 0.000 0.749 16 L CB -0.356 41.578 42.059 -0.209 0.000 0.901 16 L HN 0.224 nan 8.230 nan 0.000 0.433 17 E N 0.355 120.564 120.200 0.016 0.000 2.058 17 E HA -0.250 4.100 4.350 0.000 0.000 0.194 17 E C 2.342 178.940 176.600 -0.003 0.000 0.997 17 E CA 1.213 57.628 56.400 0.025 0.000 0.801 17 E CB -0.212 29.492 29.700 0.006 0.000 0.746 17 E HN 0.503 nan 8.360 nan 0.000 0.450 18 A N 1.295 124.098 122.820 -0.028 0.000 1.892 18 A HA -0.212 4.108 4.320 0.000 0.000 0.218 18 A C 2.193 179.775 177.584 -0.003 0.000 1.188 18 A CA 1.403 53.427 52.037 -0.021 0.000 0.631 18 A CB -0.611 18.371 19.000 -0.029 0.000 0.822 18 A HN 0.249 nan 8.150 nan 0.000 0.447 19 L N 0.717 121.943 121.223 0.003 0.000 2.093 19 L HA -0.144 4.196 4.340 0.000 0.000 0.208 19 L C 2.093 178.970 176.870 0.012 0.000 1.085 19 L CA 2.340 57.184 54.840 0.008 0.000 0.755 19 L CB -0.773 41.289 42.059 0.006 0.000 0.904 19 L HN 0.603 nan 8.230 nan 0.000 0.435 20 N N -0.124 118.588 118.700 0.020 0.000 2.069 20 N HA -0.233 4.507 4.740 0.000 0.000 0.191 20 N C 1.804 177.321 175.510 0.011 0.000 1.031 20 N CA 1.921 54.984 53.050 0.021 0.000 0.852 20 N CB 0.006 38.512 38.487 0.032 0.000 1.018 20 N HN 0.324 nan 8.380 nan 0.000 0.423 21 I N 1.640 122.213 120.570 0.006 0.000 2.226 21 I HA -0.159 4.011 4.170 0.000 0.000 0.245 21 I C 2.661 178.779 176.117 0.001 0.000 1.100 21 I CA 0.933 62.233 61.300 0.001 0.000 1.374 21 I CB -1.839 36.158 38.000 -0.004 0.000 1.057 21 I HN 0.159 nan 8.210 nan 0.000 0.413 22 A N 0.874 123.694 122.820 0.001 0.000 1.902 22 A HA -0.197 4.123 4.320 0.000 0.000 0.217 22 A C 2.389 179.974 177.584 0.002 0.000 1.181 22 A CA 2.601 54.639 52.037 0.001 0.000 0.623 22 A CB -1.025 17.976 19.000 0.002 0.000 0.818 22 A HN 0.541 nan 8.150 nan 0.000 0.443 23 T N -5.013 109.544 114.554 0.004 0.000 3.051 23 T HA 0.382 4.732 4.350 0.000 0.000 0.255 23 T C 1.584 176.286 174.700 0.005 0.000 1.085 23 T CA 1.173 63.276 62.100 0.005 0.000 1.109 23 T CB 0.030 68.902 68.868 0.006 0.000 0.921 23 T HN 1.718 nan 8.240 nan 0.000 0.488 24 G N 1.154 109.957 108.800 0.005 0.000 2.184 24 G HA2 -0.210 3.750 3.960 0.000 0.000 0.264 24 G HA3 -0.210 3.750 3.960 0.000 0.000 0.264 24 G C -0.078 174.826 174.900 0.007 0.000 0.975 24 G CA 0.325 45.428 45.100 0.005 0.000 0.642 24 G HN 0.621 nan 8.290 nan 0.000 0.536 25 E N 0.393 120.599 120.200 0.009 0.000 2.239 25 E HA 0.495 4.845 4.350 0.000 0.000 0.261 25 E C 0.306 176.916 176.600 0.016 0.000 1.016 25 E CA -0.408 55.999 56.400 0.011 0.000 0.882 25 E CB 0.520 30.226 29.700 0.011 0.000 1.190 25 E HN 0.091 nan 8.360 nan 0.000 0.415 26 T N 1.833 116.397 114.554 0.017 0.000 2.871 26 T HA 0.094 4.444 4.350 0.000 0.000 0.296 26 T C 0.295 175.017 174.700 0.037 0.000 0.998 26 T CA 0.154 62.269 62.100 0.024 0.000 1.162 26 T CB -0.108 68.772 68.868 0.021 0.000 0.947 26 T HN 0.136 nan 8.240 nan 0.000 0.536 27 I N 4.135 124.739 120.570 0.057 0.000 2.378 27 I HA 0.375 4.545 4.170 0.000 0.000 0.291 27 I C 0.148 176.347 176.117 0.136 0.000 0.992 27 I CA -0.942 60.413 61.300 0.091 0.000 1.154 27 I CB 1.343 39.407 38.000 0.107 0.000 1.315 27 I HN 0.604 nan 8.210 nan 0.000 0.448 28 N N 5.724 124.509 118.700 0.142 0.000 2.361 28 N HA 0.617 5.357 4.740 0.000 0.000 0.302 28 N C -1.280 174.397 175.510 0.279 0.000 1.074 28 N CA -0.481 52.675 53.050 0.176 0.000 0.850 28 N CB 2.296 40.835 38.487 0.088 0.000 1.228 28 N HN 0.403 nan 8.380 nan 0.000 0.491 29 F N 1.640 121.664 119.950 0.124 0.000 2.579 29 F HA 0.530 5.057 4.527 0.000 0.000 0.325 29 F C -0.679 175.188 175.800 0.111 0.000 1.162 29 F CA -0.658 57.391 58.000 0.083 0.000 0.946 29 F CB 1.026 40.045 39.000 0.031 0.000 1.211 29 F HN 0.529 nan 8.300 nan 0.000 0.447 30 S N 3.272 118.777 115.700 -0.325 0.000 2.638 30 S HA 0.911 5.381 4.470 0.000 0.000 0.302 30 S C -0.632 173.834 174.600 -0.223 0.000 1.096 30 S CA -0.321 57.765 58.200 -0.191 0.000 0.953 30 S CB 1.651 64.846 63.200 -0.008 0.000 1.107 30 S HN 0.852 nan 8.310 nan 0.000 0.503 31 S N 0.697 116.341 115.700 -0.093 0.000 2.664 31 S HA 0.635 5.105 4.470 0.000 0.000 0.304 31 S C -0.512 173.856 174.600 -0.386 0.000 1.099 31 S CA -1.032 57.064 58.200 -0.172 0.000 1.003 31 S CB 1.224 64.367 63.200 -0.096 0.000 1.092 31 S HN 0.902 nan 8.310 nan 0.000 0.525 32 R N 0.474 120.490 120.500 -0.808 0.000 2.297 32 R HA 0.291 4.631 4.340 0.000 0.000 0.308 32 R C -0.720 175.206 176.300 -0.624 0.000 1.029 32 R CA -0.106 55.388 56.100 -1.010 0.000 0.929 32 R CB 0.731 30.137 30.300 -1.489 0.000 1.046 32 R HN 0.911 nan 8.270 nan 0.000 0.461 33 E N 4.519 124.342 120.200 -0.628 0.000 3.037 33 E HA 0.053 4.403 4.350 0.000 0.000 0.220 33 E C -0.603 175.628 176.600 -0.615 0.000 1.142 33 E CA -0.374 55.678 56.400 -0.580 0.000 0.888 33 E CB 0.226 29.576 29.700 -0.584 0.000 1.329 33 E HN 0.792 nan 8.360 nan 0.000 0.409 34 D N 2.278 122.471 120.400 -0.346 0.000 4.259 34 D HA -0.296 4.344 4.640 0.000 0.000 0.150 34 D C 0.487 176.769 176.300 -0.029 0.000 0.731 34 D CA 2.343 56.273 54.000 -0.115 0.000 1.138 34 D CB -0.891 39.925 40.800 0.027 0.000 0.540 34 D HN 0.643 nan 8.370 nan 0.000 0.507 35 D N 1.071 121.569 120.400 0.164 0.000 2.336 35 D HA 0.016 4.656 4.640 0.000 0.000 0.228 35 D C 0.421 176.934 176.300 0.355 0.000 1.120 35 D CA 0.466 54.697 54.000 0.385 0.000 0.839 35 D CB -0.533 40.601 40.800 0.557 0.000 0.932 35 D HN 0.720 nan 8.370 nan 0.000 0.509 36 H N -2.351 116.760 119.070 0.068 0.000 3.016 36 H HA 0.681 5.238 4.556 0.000 0.000 0.362 36 H C -1.371 173.920 175.328 -0.061 0.000 1.233 36 H CA -1.216 54.847 56.048 0.025 0.000 1.124 36 H CB 0.939 30.707 29.762 0.011 0.000 1.850 36 H HN -0.021 nan 8.280 nan 0.000 0.549 37 A N 2.015 124.867 122.820 0.053 0.000 2.310 37 A HA 0.569 4.889 4.320 0.000 0.000 0.299 37 A C -0.039 177.549 177.584 0.006 0.000 1.147 37 A CA -0.763 51.294 52.037 0.033 0.000 0.818 37 A CB 0.132 19.236 19.000 0.172 0.000 1.096 37 A HN 0.577 nan 8.150 nan 0.000 0.495 38 I N 2.268 122.806 120.570 -0.052 0.000 2.339 38 I HA 0.176 4.347 4.170 0.000 0.000 0.290 38 I C -0.571 175.558 176.117 0.021 0.000 0.994 38 I CA -0.745 60.554 61.300 -0.003 0.000 1.191 38 I CB 1.613 39.593 38.000 -0.034 0.000 1.343 38 I HN 0.508 nan 8.210 nan 0.000 0.458 39 L N 8.095 129.338 121.223 0.034 0.000 2.433 39 L HA 0.189 4.529 4.340 0.000 0.000 0.284 39 L C 0.875 177.795 176.870 0.083 0.000 1.120 39 L CA 0.534 55.393 54.840 0.031 0.000 0.879 39 L CB 0.068 42.108 42.059 -0.031 0.000 1.232 39 L HN 0.618 nan 8.230 nan 0.000 0.454 40 I N 2.453 123.094 120.570 0.118 0.000 3.603 40 I HA 0.233 4.403 4.170 0.000 0.000 0.297 40 I C -0.271 176.030 176.117 0.307 0.000 1.269 40 I CA -0.125 61.285 61.300 0.182 0.000 1.361 40 I CB -0.099 37.995 38.000 0.157 0.000 1.063 40 I HN 0.500 nan 8.210 nan 0.000 0.448 41 Y N 1.583 121.978 120.300 0.158 0.000 2.474 41 Y HA 0.529 5.079 4.550 -0.000 0.000 0.326 41 Y C -1.472 174.508 175.900 0.133 0.000 1.160 41 Y CA -1.058 57.139 58.100 0.162 0.000 1.056 41 Y CB 1.219 39.822 38.460 0.238 0.000 1.330 41 Y HN -0.029 nan 8.280 nan 0.000 0.447 42 K N 6.979 127.285 120.400 -0.157 0.000 2.525 42 K HA 0.579 4.899 4.320 0.000 0.000 0.254 42 K C -2.297 174.171 176.600 -0.220 0.000 0.934 42 K CA -0.671 55.575 56.287 -0.068 0.000 0.802 42 K CB 1.531 34.029 32.500 -0.003 0.000 1.295 42 K HN 0.782 nan 8.250 nan 0.000 0.433 43 L N 3.606 124.779 121.223 -0.083 0.000 2.313 43 L HA 0.388 4.728 4.340 0.000 0.000 0.283 43 L C 0.215 177.073 176.870 -0.019 0.000 1.013 43 L CA -1.037 53.761 54.840 -0.071 0.000 0.816 43 L CB 1.662 43.716 42.059 -0.009 0.000 1.236 43 L HN 0.558 nan 8.230 nan 0.000 0.419 44 E N 4.049 124.234 120.200 -0.025 0.000 2.408 44 E HA 0.178 4.528 4.350 0.000 0.000 0.259 44 E C -2.195 174.404 176.600 -0.001 0.000 1.110 44 E CA -1.544 54.852 56.400 -0.007 0.000 0.929 44 E CB 0.218 29.913 29.700 -0.009 0.000 0.971 44 E HN 0.297 nan 8.360 nan 0.000 0.438 45 P HA -0.031 nan 4.420 nan 0.000 0.270 45 P C 0.401 177.702 177.300 0.002 0.000 1.223 45 P CA 0.206 63.309 63.100 0.005 0.000 0.785 45 P CB 0.651 32.355 31.700 0.006 0.000 0.923 46 T N -1.945 112.611 114.554 0.002 0.000 3.246 46 T HA -0.033 4.317 4.350 0.000 0.000 0.231 46 T C 1.671 176.371 174.700 0.001 0.000 0.986 46 T CA 1.610 63.710 62.100 0.000 0.000 1.340 46 T CB -1.632 67.236 68.868 -0.000 0.000 1.063 46 T HN 0.468 nan 8.240 nan 0.000 0.427 47 T N -0.059 114.496 114.554 0.001 0.000 3.067 47 T HA 0.327 4.677 4.350 0.000 0.000 0.257 47 T C 1.339 176.040 174.700 0.002 0.000 1.105 47 T CA 0.163 62.263 62.100 0.001 0.000 1.104 47 T CB -0.898 67.971 68.868 0.001 0.000 0.925 47 T HN 0.650 nan 8.240 nan 0.000 0.498 48 G N 1.237 110.038 108.800 0.003 0.000 2.491 48 G HA2 0.404 4.364 3.960 0.000 0.000 0.238 48 G HA3 0.404 4.364 3.960 0.000 0.000 0.238 48 G C 0.645 175.547 174.900 0.004 0.000 1.277 48 G CA -0.507 44.596 45.100 0.004 0.000 0.851 48 G HN 0.207 nan 8.290 nan 0.000 0.573 49 M N 1.320 120.922 119.600 0.004 0.000 2.461 49 M HA 0.168 4.648 4.480 0.000 0.000 0.255 49 M C 0.718 177.022 176.300 0.005 0.000 1.137 49 M CA -0.034 55.269 55.300 0.004 0.000 1.086 49 M CB -0.188 32.414 32.600 0.003 0.000 1.356 49 M HN 0.362 nan 8.290 nan 0.000 0.487 50 L N 2.642 123.869 121.223 0.006 0.000 2.313 50 L HA 0.213 4.553 4.340 0.000 0.000 0.282 50 L C -0.224 176.652 176.870 0.009 0.000 1.092 50 L CA 0.375 55.220 54.840 0.007 0.000 0.831 50 L CB 0.285 42.348 42.059 0.007 0.000 1.159 50 L HN 0.106 nan 8.230 nan 0.000 0.442 51 R N 3.162 123.668 120.500 0.011 0.000 2.480 51 R HA 0.470 4.810 4.340 0.000 0.000 0.306 51 R C -0.318 175.994 176.300 0.019 0.000 0.958 51 R CA -0.574 55.535 56.100 0.015 0.000 0.861 51 R CB 1.511 31.819 30.300 0.013 0.000 1.171 51 R HN 0.744 nan 8.270 nan 0.000 0.445 52 T N -1.049 113.519 114.554 0.024 0.000 2.902 52 T HA 0.268 4.618 4.350 0.000 0.000 0.280 52 T C 0.925 175.654 174.700 0.048 0.000 0.992 52 T CA -0.900 61.218 62.100 0.030 0.000 1.015 52 T CB 1.488 70.370 68.868 0.024 0.000 1.044 52 T HN 0.534 nan 8.240 nan 0.000 0.520 53 R N 0.287 120.824 120.500 0.062 0.000 2.310 53 R HA 0.305 4.645 4.340 0.000 0.000 0.202 53 R C 1.138 177.547 176.300 0.182 0.000 0.933 53 R CA -0.034 56.129 56.100 0.105 0.000 1.054 53 R CB -0.292 30.066 30.300 0.097 0.000 0.985 53 R HN 0.806 nan 8.270 nan 0.000 0.489 54 A N 1.499 124.380 122.820 0.101 0.000 2.520 54 A HA 0.159 4.479 4.320 0.000 0.000 0.235 54 A C -0.339 177.319 177.584 0.123 0.000 1.065 54 A CA 0.360 52.418 52.037 0.035 0.000 0.764 54 A CB -0.082 18.904 19.000 -0.023 0.000 1.002 54 A HN 0.370 nan 8.150 nan 0.000 0.502 55 Y N -1.211 119.106 120.300 0.029 0.000 2.571 55 Y HA 0.649 5.199 4.550 0.000 0.000 0.341 55 Y C -0.598 175.328 175.900 0.042 0.000 1.076 55 Y CA -1.660 56.454 58.100 0.024 0.000 1.029 55 Y CB 0.625 39.093 38.460 0.015 0.000 1.308 55 Y HN 0.522 nan 8.280 nan 0.000 0.461 56 I N 2.903 123.574 120.570 0.168 0.000 2.668 56 I HA 0.263 4.434 4.170 0.000 0.000 0.285 56 I C 1.187 177.415 176.117 0.184 0.000 1.168 56 I CA 1.795 63.169 61.300 0.123 0.000 1.424 56 I CB 0.341 38.404 38.000 0.106 0.000 1.377 56 I HN 1.117 nan 8.210 nan 0.000 0.560 57 G N 4.046 112.916 108.800 0.117 0.000 2.195 57 G HA2 -0.263 3.697 3.960 0.000 0.000 0.224 57 G HA3 -0.263 3.697 3.960 0.000 0.000 0.224 57 G C 0.296 175.262 174.900 0.111 0.000 0.990 57 G CA -0.111 45.087 45.100 0.164 0.000 0.639 57 G HN 0.631 nan 8.290 nan 0.000 0.514 58 Q N 0.844 120.510 119.800 -0.223 0.000 2.361 58 Q HA 0.318 4.658 4.340 0.000 0.000 0.276 58 Q C -0.241 175.804 176.000 0.074 0.000 1.022 58 Q CA -0.030 55.523 55.803 -0.416 0.000 0.898 58 Q CB 0.152 28.313 28.738 -0.961 0.000 1.246 58 Q HN 0.650 nan 8.270 nan 0.000 0.410 59 H N 4.427 123.454 119.070 -0.072 0.000 2.519 59 H HA 0.305 4.861 4.556 0.000 0.000 0.316 59 H C -0.600 174.737 175.328 0.016 0.000 1.065 59 H CA -0.699 55.359 56.048 0.016 0.000 1.264 59 H CB 0.839 30.561 29.762 -0.065 0.000 1.413 59 H HN 0.497 nan 8.280 nan 0.000 0.465 60 M N 4.836 124.530 119.600 0.156 0.000 2.149 60 M HA 0.322 4.802 4.480 0.000 0.000 0.342 60 M C -2.681 173.698 176.300 0.132 0.000 1.068 60 M CA -2.192 53.159 55.300 0.085 0.000 0.991 60 M CB 1.542 34.156 32.600 0.022 0.000 1.596 60 M HN 0.260 nan 8.290 nan 0.000 0.439 61 P HA 0.113 nan 4.420 nan 0.000 0.268 61 P C 0.575 177.951 177.300 0.128 0.000 1.205 61 P CA -0.186 63.041 63.100 0.211 0.000 0.771 61 P CB 0.683 32.552 31.700 0.281 0.000 0.858 62 L N 2.096 123.429 121.223 0.182 0.000 2.079 62 L HA -0.215 4.125 4.340 0.000 0.000 0.210 62 L C 2.322 179.189 176.870 -0.006 0.000 1.081 62 L CA 1.829 56.679 54.840 0.017 0.000 0.752 62 L CB -0.968 40.982 42.059 -0.182 0.000 0.896 62 L HN 0.529 nan 8.230 nan 0.000 0.433 63 Y N -0.277 120.021 120.300 -0.002 0.000 2.439 63 Y HA -0.119 4.431 4.550 0.000 0.000 0.292 63 Y C 2.273 178.211 175.900 0.063 0.000 1.130 63 Y CA 0.627 58.756 58.100 0.048 0.000 1.254 63 Y CB -0.820 37.672 38.460 0.052 0.000 1.000 63 Y HN 0.300 nan 8.280 nan 0.000 0.554 64 C N -0.769 118.073 119.300 -0.763 0.000 3.243 64 C HA 0.522 4.982 4.460 0.000 0.000 0.286 64 C C 0.743 175.562 174.990 -0.285 0.000 1.373 64 C CA -0.321 58.326 59.018 -0.618 0.000 1.749 64 C CB -1.108 26.076 27.740 -0.925 0.000 2.313 64 C HN 0.458 nan 8.230 nan 0.000 0.644 65 S N 0.643 116.223 115.700 -0.199 0.000 2.437 65 S HA 0.654 5.124 4.470 0.000 0.000 0.305 65 S C 1.160 175.695 174.600 -0.109 0.000 1.109 65 S CA 0.386 58.513 58.200 -0.121 0.000 1.099 65 S CB 1.429 64.581 63.200 -0.081 0.000 1.004 65 S HN 0.709 nan 8.310 nan 0.000 0.475 66 A N 5.976 128.738 122.820 -0.097 0.000 1.883 66 A HA -0.099 4.221 4.320 0.000 0.000 0.217 66 A C 2.107 179.595 177.584 -0.159 0.000 1.186 66 A CA 1.727 53.705 52.037 -0.098 0.000 0.624 66 A CB -0.739 18.217 19.000 -0.075 0.000 0.822 66 A HN 0.903 nan 8.150 nan 0.000 0.444 67 M N -0.722 118.758 119.600 -0.200 0.000 2.117 67 M HA -0.123 4.357 4.480 0.000 0.000 0.262 67 M C 2.324 178.307 176.300 -0.529 0.000 1.065 67 M CA 1.465 56.535 55.300 -0.383 0.000 1.114 67 M CB -0.674 31.740 32.600 -0.309 0.000 1.361 67 M HN 0.530 nan 8.290 nan 0.000 0.408 68 G N 0.551 109.220 108.800 -0.219 0.000 2.418 68 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 68 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 68 G C 1.619 176.463 174.900 -0.094 0.000 1.158 68 G CA 0.782 45.850 45.100 -0.053 0.000 0.771 68 G HN 0.409 nan 8.290 nan 0.000 0.545 69 K N -0.184 120.148 120.400 -0.112 0.000 2.097 69 K HA 0.069 4.390 4.320 0.000 0.000 0.205 69 K C 2.418 178.978 176.600 -0.066 0.000 1.050 69 K CA 0.680 56.925 56.287 -0.069 0.000 0.938 69 K CB -0.202 32.274 32.500 -0.041 0.000 0.718 69 K HN 0.329 nan 8.250 nan 0.000 0.442 70 I N 0.286 120.767 120.570 -0.148 0.000 2.163 70 I HA -0.317 3.853 4.170 0.000 0.000 0.243 70 I C 1.991 178.096 176.117 -0.020 0.000 1.085 70 I CA 1.379 62.618 61.300 -0.102 0.000 1.347 70 I CB -0.325 37.489 38.000 -0.310 0.000 1.044 70 I HN 0.104 nan 8.210 nan 0.000 0.408 71 Y N 0.254 120.514 120.300 -0.067 0.000 2.128 71 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 71 Y C 2.619 178.452 175.900 -0.112 0.000 1.154 71 Y CA 1.313 59.342 58.100 -0.119 0.000 1.149 71 Y CB -0.840 37.496 38.460 -0.207 0.000 0.976 71 Y HN 0.126 nan 8.280 nan 0.000 0.505 72 M N -0.928 118.677 119.600 0.009 0.000 2.175 72 M HA -0.166 4.314 4.480 0.000 0.000 0.264 72 M C 2.443 178.742 176.300 -0.001 0.000 1.063 72 M CA 1.556 56.813 55.300 -0.072 0.000 1.119 72 M CB -0.519 32.019 32.600 -0.104 0.000 1.377 72 M HN 0.297 nan 8.290 nan 0.000 0.415 73 A N -0.326 122.515 122.820 0.034 0.000 1.972 73 A HA -0.125 4.195 4.320 0.000 0.000 0.219 73 A C 1.605 179.108 177.584 -0.135 0.000 1.169 73 A CA 1.418 53.435 52.037 -0.032 0.000 0.635 73 A CB -0.778 18.211 19.000 -0.018 0.000 0.810 73 A HN 0.480 nan 8.150 nan 0.000 0.446 74 F N -0.382 119.574 119.950 0.010 0.000 2.727 74 F HA 0.284 4.810 4.527 -0.000 0.000 0.302 74 F C 1.685 177.506 175.800 0.034 0.000 1.097 74 F CA -0.060 57.969 58.000 0.047 0.000 1.330 74 F CB 0.116 39.166 39.000 0.084 0.000 1.084 74 F HN 0.264 nan 8.300 nan 0.000 0.578 75 G N -1.459 107.412 108.800 0.118 0.000 2.525 75 G HA2 0.082 4.042 3.960 0.000 0.000 0.287 75 G HA3 0.082 4.042 3.960 0.000 0.000 0.287 75 G C -1.005 173.959 174.900 0.107 0.000 1.350 75 G CA -0.358 44.785 45.100 0.072 0.000 1.039 75 G HN 0.130 nan 8.290 nan 0.000 0.513 76 H N 0.592 119.712 119.070 0.084 0.000 2.582 76 H HA 0.183 4.739 4.556 0.000 0.000 0.345 76 H C -1.226 174.211 175.328 0.183 0.000 1.104 76 H CA -1.465 54.655 56.048 0.120 0.000 1.390 76 H CB 2.211 32.050 29.762 0.129 0.000 1.461 76 H HN 0.088 nan 8.280 nan 0.000 0.551 77 P HA -0.108 nan 4.420 nan 0.000 0.220 77 P C 0.721 178.275 177.300 0.423 0.000 1.148 77 P CA 0.837 64.092 63.100 0.258 0.000 0.803 77 P CB 0.469 32.197 31.700 0.047 0.000 0.782 78 D N -1.321 119.411 120.400 0.554 0.000 2.218 78 D HA -0.179 4.462 4.640 0.000 0.000 0.204 78 D C 1.865 178.367 176.300 0.336 0.000 0.976 78 D CA 0.878 55.123 54.000 0.409 0.000 0.853 78 D CB -0.937 40.053 40.800 0.316 0.000 0.939 78 D HN 0.245 nan 8.370 nan 0.000 0.481 79 Y N 1.203 121.663 120.300 0.267 0.000 2.165 79 Y HA -0.263 4.287 4.550 0.000 0.000 0.286 79 Y C 2.167 178.200 175.900 0.222 0.000 1.155 79 Y CA 1.277 59.498 58.100 0.202 0.000 1.164 79 Y CB -0.044 38.509 38.460 0.155 0.000 0.978 79 Y HN -0.172 nan 8.280 nan 0.000 0.513 80 V N 0.393 120.552 119.914 0.408 0.000 2.307 80 V HA -0.289 3.831 4.120 0.000 0.000 0.245 80 V C 2.282 178.540 176.094 0.273 0.000 1.045 80 V CA 2.229 64.683 62.300 0.257 0.000 1.024 80 V CB -0.810 30.904 31.823 -0.180 0.000 0.651 80 V HN 0.275 nan 8.190 nan 0.000 0.449 81 K N 0.667 121.228 120.400 0.269 0.000 2.009 81 K HA -0.196 4.124 4.320 0.000 0.000 0.210 81 K C 2.328 179.075 176.600 0.244 0.000 1.049 81 K CA 2.104 58.550 56.287 0.264 0.000 0.929 81 K CB -0.312 32.347 32.500 0.266 0.000 0.714 81 K HN 0.452 nan 8.250 nan 0.000 0.440 82 S N -0.351 115.453 115.700 0.173 0.000 2.383 82 S HA -0.147 4.323 4.470 0.000 0.000 0.227 82 S C 1.594 176.263 174.600 0.114 0.000 1.026 82 S CA 1.090 59.346 58.200 0.094 0.000 0.981 82 S CB -0.480 62.722 63.200 0.002 0.000 0.818 82 S HN 0.428 nan 8.310 nan 0.000 0.472 83 Y N 1.044 121.335 120.300 -0.015 0.000 2.128 83 Y HA -0.196 4.354 4.550 0.000 0.000 0.284 83 Y C 2.220 178.213 175.900 0.154 0.000 1.154 83 Y CA 1.608 59.720 58.100 0.020 0.000 1.149 83 Y CB -0.317 38.133 38.460 -0.017 0.000 0.976 83 Y HN 0.280 nan 8.280 nan 0.000 0.505 84 W N 1.177 122.559 121.300 0.137 0.000 2.363 84 W HA -0.209 4.451 4.660 -0.000 0.000 0.296 84 W C 2.116 178.627 176.519 -0.014 0.000 1.212 84 W CA 2.161 59.529 57.345 0.039 0.000 1.260 84 W CB -0.249 29.245 29.460 0.057 0.000 1.131 84 W HN 0.326 nan 8.180 nan 0.000 0.530 85 E N -0.278 120.040 120.200 0.197 0.000 2.077 85 E HA -0.186 4.164 4.350 0.000 0.000 0.193 85 E C 2.153 178.746 176.600 -0.010 0.000 0.989 85 E CA 2.042 58.496 56.400 0.089 0.000 0.800 85 E CB -0.283 29.468 29.700 0.084 0.000 0.746 85 E HN 0.085 nan 8.360 nan 0.000 0.452 86 S N -0.709 114.968 115.700 -0.037 0.000 2.524 86 S HA 0.006 4.476 4.470 0.000 0.000 0.216 86 S C 0.824 175.201 174.600 -0.372 0.000 0.987 86 S CA 0.112 58.218 58.200 -0.157 0.000 0.909 86 S CB 0.034 63.150 63.200 -0.140 0.000 0.781 86 S HN 0.227 nan 8.310 nan 0.000 0.521 87 H N 0.749 119.578 119.070 -0.401 0.000 2.475 87 H HA 0.446 5.002 4.556 0.000 0.000 0.276 87 H C 1.423 176.479 175.328 -0.453 0.000 1.126 87 H CA -0.415 55.328 56.048 -0.508 0.000 1.023 87 H CB 0.185 29.380 29.762 -0.946 0.000 1.669 87 H HN 0.151 nan 8.280 nan 0.000 0.573 88 Q N 0.035 119.699 119.800 -0.228 0.000 2.135 88 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 88 Q C 1.920 177.832 176.000 -0.148 0.000 0.981 88 Q CA 1.459 57.150 55.803 -0.187 0.000 0.856 88 Q CB -0.094 28.595 28.738 -0.082 0.000 0.902 88 Q HN 0.716 nan 8.270 nan 0.000 0.425 89 H N 0.216 119.172 119.070 -0.190 0.000 2.403 89 H HA -0.051 4.505 4.556 0.000 0.000 0.298 89 H C 1.044 176.282 175.328 -0.151 0.000 1.059 89 H CA 1.275 57.237 56.048 -0.144 0.000 1.363 89 H CB 0.667 30.357 29.762 -0.119 0.000 1.410 89 H HN 0.226 nan 8.280 nan 0.000 0.528 90 E N 0.530 120.610 120.200 -0.199 0.000 2.216 90 E HA 0.072 4.422 4.350 0.000 0.000 0.192 90 E C 0.476 176.873 176.600 -0.340 0.000 0.988 90 E CA 0.208 56.489 56.400 -0.198 0.000 0.834 90 E CB 0.265 29.938 29.700 -0.046 0.000 0.772 90 E HN 0.392 nan 8.360 nan 0.000 0.479 91 I N 2.576 122.795 120.570 -0.585 0.000 2.406 91 I HA 0.011 4.181 4.170 0.000 0.000 0.293 91 I C -0.046 175.779 176.117 -0.488 0.000 1.101 91 I CA 0.024 60.733 61.300 -0.985 0.000 1.334 91 I CB 0.104 37.397 38.000 -1.178 0.000 1.421 91 I HN -0.026 nan 8.210 nan 0.000 0.513 92 Q N 8.281 127.934 119.800 -0.245 0.000 2.397 92 Q HA 0.416 4.756 4.340 0.000 0.000 0.275 92 Q C -2.477 173.581 176.000 0.096 0.000 1.090 92 Q CA -2.007 53.765 55.803 -0.053 0.000 0.809 92 Q CB 2.342 31.048 28.738 -0.054 0.000 1.362 92 Q HN 0.265 nan 8.270 nan 0.000 0.431 93 P HA 0.134 nan 4.420 nan 0.000 0.252 93 P C 0.556 177.903 177.300 0.078 0.000 1.727 93 P CA 0.103 63.258 63.100 0.093 0.000 1.134 93 P CB -0.035 31.703 31.700 0.062 0.000 1.876 94 L N 1.297 122.579 121.223 0.098 0.000 2.046 94 L HA -0.058 4.282 4.340 0.000 0.000 0.208 94 L C 1.612 178.508 176.870 0.043 0.000 1.077 94 L CA 1.595 56.472 54.840 0.061 0.000 0.747 94 L CB -0.834 41.254 42.059 0.049 0.000 0.896 94 L HN 0.378 nan 8.230 nan 0.000 0.432 95 T N -3.776 110.807 114.554 0.047 0.000 2.831 95 T HA 0.295 4.645 4.350 0.000 0.000 0.287 95 T C 0.787 175.515 174.700 0.047 0.000 1.070 95 T CA -0.789 61.334 62.100 0.038 0.000 1.010 95 T CB 1.631 70.516 68.868 0.028 0.000 1.264 95 T HN 0.195 nan 8.240 nan 0.000 0.532 96 R N 0.648 121.172 120.500 0.039 0.000 2.293 96 R HA 0.014 4.354 4.340 0.000 0.000 0.219 96 R C 0.807 177.136 176.300 0.048 0.000 1.091 96 R CA 1.151 57.276 56.100 0.042 0.000 1.004 96 R CB -0.590 29.729 30.300 0.032 0.000 0.865 96 R HN 0.472 nan 8.270 nan 0.000 0.469 97 N N 0.464 119.192 118.700 0.048 0.000 2.282 97 N HA 0.006 4.746 4.740 0.000 0.000 0.185 97 N C -0.249 175.302 175.510 0.069 0.000 1.099 97 N CA 0.375 53.456 53.050 0.051 0.000 0.878 97 N CB 0.514 39.022 38.487 0.035 0.000 0.993 97 N HN 0.114 nan 8.380 nan 0.000 0.481 98 T N 2.104 116.708 114.554 0.083 0.000 2.934 98 T HA 0.135 4.485 4.350 0.000 0.000 0.306 98 T C 0.869 175.677 174.700 0.180 0.000 1.042 98 T CA 0.164 62.339 62.100 0.124 0.000 1.145 98 T CB 0.844 69.806 68.868 0.158 0.000 0.982 98 T HN 0.028 nan 8.240 nan 0.000 0.544 99 I N 3.875 124.586 120.570 0.235 0.000 2.308 99 I HA 0.145 4.315 4.170 0.000 0.000 0.293 99 I C 1.574 177.964 176.117 0.456 0.000 1.078 99 I CA -0.261 61.209 61.300 0.284 0.000 1.292 99 I CB 0.611 38.758 38.000 0.246 0.000 1.423 99 I HN 0.833 nan 8.210 nan 0.000 0.493 100 T N 0.464 115.241 114.554 0.372 0.000 2.985 100 T HA 0.248 4.598 4.350 0.000 0.000 0.254 100 T C 0.498 175.542 174.700 0.572 0.000 1.021 100 T CA -0.252 62.087 62.100 0.399 0.000 0.957 100 T CB 0.041 69.024 68.868 0.192 0.000 1.047 100 T HN 0.465 nan 8.240 nan 0.000 0.511 101 E N 0.922 121.335 120.200 0.354 0.000 2.175 101 E HA 0.441 4.791 4.350 0.000 0.000 0.278 101 E C 0.367 176.813 176.600 -0.257 0.000 0.969 101 E CA -0.660 55.825 56.400 0.141 0.000 0.796 101 E CB 2.208 31.948 29.700 0.067 0.000 1.104 101 E HN -0.059 nan 8.360 nan 0.000 0.395 102 L N 5.948 126.774 121.223 -0.662 0.000 2.012 102 L HA -0.099 4.241 4.340 0.000 0.000 0.210 102 L C -1.023 175.569 176.870 -0.464 0.000 1.073 102 L CA 2.124 56.317 54.840 -1.078 0.000 0.748 102 L CB -0.914 40.621 42.059 -0.873 0.000 0.891 102 L HN 0.486 nan 8.230 nan 0.000 0.431 103 P HA -0.154 nan 4.420 nan 0.000 0.215 103 P C 1.596 178.878 177.300 -0.030 0.000 1.157 103 P CA 2.052 65.145 63.100 -0.011 0.000 0.868 103 P CB -0.222 31.471 31.700 -0.011 0.000 0.788 104 A N -0.931 121.851 122.820 -0.063 0.000 1.940 104 A HA -0.233 4.087 4.320 0.000 0.000 0.219 104 A C 2.240 179.787 177.584 -0.061 0.000 1.176 104 A CA 2.252 54.271 52.037 -0.030 0.000 0.631 104 A CB -1.468 17.537 19.000 0.009 0.000 0.814 104 A HN 0.120 nan 8.150 nan 0.000 0.446 105 M N -1.494 117.991 119.600 -0.193 0.000 2.132 105 M HA 0.007 4.487 4.480 0.000 0.000 0.263 105 M C 1.606 177.774 176.300 -0.220 0.000 1.065 105 M CA 1.457 56.613 55.300 -0.240 0.000 1.122 105 M CB -0.779 31.515 32.600 -0.509 0.000 1.365 105 M HN 0.292 nan 8.290 nan 0.000 0.411 106 F N 0.795 120.625 119.950 -0.199 0.000 2.171 106 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 106 F C 2.103 177.803 175.800 -0.166 0.000 1.090 106 F CA 1.632 59.532 58.000 -0.166 0.000 1.293 106 F CB -1.020 37.879 39.000 -0.167 0.000 1.013 106 F HN 0.214 nan 8.300 nan 0.000 0.486 107 D N -0.196 120.218 120.400 0.025 0.000 2.097 107 D HA -0.196 4.445 4.640 0.000 0.000 0.195 107 D C 2.181 178.376 176.300 -0.175 0.000 0.989 107 D CA 1.431 55.368 54.000 -0.104 0.000 0.827 107 D CB -0.417 40.355 40.800 -0.047 0.000 0.966 107 D HN 0.296 nan 8.370 nan 0.000 0.456 108 E N 0.544 120.724 120.200 -0.034 0.000 2.058 108 E HA -0.129 4.221 4.350 0.000 0.000 0.194 108 E C 2.187 178.788 176.600 0.001 0.000 0.997 108 E CA 0.885 57.307 56.400 0.037 0.000 0.801 108 E CB -0.339 29.388 29.700 0.044 0.000 0.746 108 E HN 0.230 nan 8.360 nan 0.000 0.450 109 L N -0.036 121.168 121.223 -0.032 0.000 2.093 109 L HA -0.097 4.243 4.340 0.000 0.000 0.208 109 L C 2.568 179.400 176.870 -0.063 0.000 1.085 109 L CA 0.885 55.706 54.840 -0.032 0.000 0.755 109 L CB -0.604 41.438 42.059 -0.030 0.000 0.904 109 L HN 0.267 nan 8.230 nan 0.000 0.435 110 A N -0.524 122.234 122.820 -0.104 0.000 1.902 110 A HA -0.240 4.080 4.320 0.000 0.000 0.217 110 A C 2.102 179.610 177.584 -0.127 0.000 1.181 110 A CA 1.524 53.467 52.037 -0.157 0.000 0.623 110 A CB -0.733 18.134 19.000 -0.222 0.000 0.818 110 A HN 0.406 nan 8.150 nan 0.000 0.443 111 H N -0.183 118.875 119.070 -0.020 0.000 2.353 111 H HA -0.066 4.490 4.556 0.000 0.000 0.300 111 H C 2.129 177.450 175.328 -0.010 0.000 1.090 111 H CA 1.656 57.696 56.048 -0.013 0.000 1.327 111 H CB -0.509 29.252 29.762 -0.002 0.000 1.383 111 H HN 0.519 nan 8.280 nan 0.000 0.508 112 I N 0.489 121.122 120.570 0.104 0.000 2.226 112 I HA -0.250 3.920 4.170 0.000 0.000 0.245 112 I C 2.787 178.927 176.117 0.038 0.000 1.100 112 I CA 1.176 62.524 61.300 0.080 0.000 1.374 112 I CB -0.130 37.909 38.000 0.066 0.000 1.057 112 I HN 0.050 nan 8.210 nan 0.000 0.413 113 R N 1.414 121.831 120.500 -0.139 0.000 2.081 113 R HA -0.176 4.164 4.340 0.000 0.000 0.235 113 R C 1.965 178.146 176.300 -0.198 0.000 1.131 113 R CA 1.703 57.538 56.100 -0.442 0.000 0.960 113 R CB -0.360 29.659 30.300 -0.468 0.000 0.856 113 R HN 0.384 nan 8.270 nan 0.000 0.436 114 E N -0.680 119.482 120.200 -0.064 0.000 2.047 114 E HA -0.126 4.224 4.350 0.000 0.000 0.191 114 E C 1.801 178.440 176.600 0.066 0.000 0.987 114 E CA 1.766 58.168 56.400 0.004 0.000 0.799 114 E CB -0.072 29.646 29.700 0.030 0.000 0.752 114 E HN 0.519 nan 8.360 nan 0.000 0.449 115 S N -0.957 114.798 115.700 0.091 0.000 2.478 115 S HA 0.123 4.593 4.470 0.000 0.000 0.222 115 S C 1.674 176.366 174.600 0.152 0.000 1.008 115 S CA 0.406 58.666 58.200 0.101 0.000 0.928 115 S CB 0.463 63.709 63.200 0.076 0.000 0.781 115 S HN 0.378 nan 8.310 nan 0.000 0.518 116 G N 0.742 109.685 108.800 0.239 0.000 2.176 116 G HA2 0.108 4.068 3.960 0.000 0.000 0.252 116 G HA3 0.108 4.068 3.960 0.000 0.000 0.252 116 G C 0.065 175.066 174.900 0.169 0.000 1.024 116 G CA 0.071 45.371 45.100 0.334 0.000 0.755 116 G HN 1.508 nan 8.290 nan 0.000 0.507 117 A N -1.435 121.460 122.820 0.126 0.000 2.572 117 A HA 1.110 5.430 4.320 0.000 0.000 0.295 117 A C -0.142 177.468 177.584 0.043 0.000 1.072 117 A CA 0.217 52.285 52.037 0.053 0.000 0.691 117 A CB 1.437 20.457 19.000 0.034 0.000 1.291 117 A HN 2.145 nan 8.150 nan 0.000 0.404 118 A N 1.295 124.117 122.820 0.005 0.000 2.469 118 A HA 0.920 5.240 4.320 0.000 0.000 0.299 118 A C -0.722 176.853 177.584 -0.015 0.000 1.098 118 A CA -0.522 51.514 52.037 -0.002 0.000 0.737 118 A CB 1.343 20.328 19.000 -0.026 0.000 1.312 118 A HN 0.864 nan 8.150 nan 0.000 0.414 119 M N 0.902 120.497 119.600 -0.009 0.000 2.591 119 M HA 0.320 4.800 4.480 0.000 0.000 0.306 119 M C -1.519 174.770 176.300 -0.018 0.000 1.190 119 M CA -0.659 54.633 55.300 -0.014 0.000 0.889 119 M CB 2.245 34.841 32.600 -0.007 0.000 1.728 119 M HN 0.816 nan 8.290 nan 0.000 0.458 120 D N 2.092 122.478 120.400 -0.023 0.000 2.412 120 D HA 0.215 4.855 4.640 0.000 0.000 0.224 120 D C -0.715 175.578 176.300 -0.012 0.000 1.093 120 D CA -0.127 53.859 54.000 -0.024 0.000 0.850 120 D CB 0.663 41.442 40.800 -0.035 0.000 1.046 120 D HN 0.419 nan 8.370 nan 0.000 0.507 121 R N 3.682 124.179 120.500 -0.004 0.000 3.570 121 R HA 0.160 4.500 4.340 0.000 0.000 0.233 121 R C -0.116 176.187 176.300 0.005 0.000 1.492 121 R CA -0.277 55.825 56.100 0.002 0.000 1.504 121 R CB -0.069 30.236 30.300 0.008 0.000 1.314 121 R HN 0.510 nan 8.270 nan 0.000 0.687 122 E N 0.367 120.567 120.200 0.000 0.000 2.360 122 E HA -0.275 4.075 4.350 0.000 0.000 0.238 122 E C -0.155 176.447 176.600 0.005 0.000 1.186 122 E CA 0.685 57.086 56.400 0.002 0.000 0.719 122 E CB -0.736 28.969 29.700 0.007 0.000 1.236 122 E HN 0.644 nan 8.360 nan 0.000 0.386 123 E N -0.467 119.730 120.200 -0.004 0.000 2.447 123 E HA 0.039 4.389 4.350 0.000 0.000 0.195 123 E C 1.507 178.093 176.600 -0.023 0.000 1.028 123 E CA 0.139 56.536 56.400 -0.005 0.000 0.876 123 E CB 0.207 29.898 29.700 -0.016 0.000 0.885 123 E HN 0.306 nan 8.360 nan 0.000 0.500 124 N N 0.312 118.995 118.700 -0.028 0.000 2.545 124 N HA 0.019 4.759 4.740 0.000 0.000 0.190 124 N C 0.079 175.585 175.510 -0.006 0.000 1.043 124 N CA 0.423 53.456 53.050 -0.029 0.000 0.879 124 N CB 0.964 39.427 38.487 -0.040 0.000 1.210 124 N HN 0.038 nan 8.380 nan 0.000 0.437 125 E N 0.610 120.809 120.200 -0.002 0.000 2.335 125 E HA 0.246 4.596 4.350 0.000 0.000 0.280 125 E C -1.077 175.527 176.600 0.006 0.000 0.918 125 E CA -0.388 56.015 56.400 0.005 0.000 0.765 125 E CB 1.700 31.404 29.700 0.006 0.000 1.218 125 E HN -0.032 nan 8.360 nan 0.000 0.425 126 L N 3.060 124.288 121.223 0.009 0.000 2.514 126 L HA 0.205 4.545 4.340 0.000 0.000 0.280 126 L C 1.458 178.333 176.870 0.007 0.000 1.223 126 L CA 1.454 56.299 54.840 0.009 0.000 0.864 126 L CB 0.227 42.293 42.059 0.010 0.000 1.118 126 L HN 1.083 nan 8.230 nan 0.000 0.494 127 G N 2.353 111.157 108.800 0.006 0.000 2.205 127 G HA2 -0.236 3.724 3.960 0.000 0.000 0.261 127 G HA3 -0.236 3.724 3.960 0.000 0.000 0.261 127 G C -0.081 174.821 174.900 0.004 0.000 0.980 127 G CA 0.019 45.122 45.100 0.005 0.000 0.632 127 G HN 0.412 nan 8.290 nan 0.000 0.533 128 V N 1.150 121.065 119.914 0.003 0.000 2.448 128 V HA 0.763 4.884 4.120 0.000 0.000 0.295 128 V C 0.121 176.213 176.094 -0.002 0.000 1.025 128 V CA -0.202 62.098 62.300 0.001 0.000 0.859 128 V CB 1.781 33.605 31.823 0.001 0.000 0.988 128 V HN 0.352 nan 8.190 nan 0.000 0.431 129 S N 2.537 118.236 115.700 -0.003 0.000 2.599 129 S HA 0.797 5.267 4.470 0.000 0.000 0.294 129 S C -0.762 173.834 174.600 -0.008 0.000 1.094 129 S CA -0.521 57.676 58.200 -0.006 0.000 0.931 129 S CB 1.940 65.138 63.200 -0.004 0.000 1.093 129 S HN 0.811 nan 8.310 nan 0.000 0.488 130 C N 1.575 120.868 119.300 -0.013 0.000 2.994 130 C HA 0.692 5.152 4.460 0.000 0.000 0.304 130 C C -0.840 174.140 174.990 -0.017 0.000 1.273 130 C CA -0.841 58.168 59.018 -0.015 0.000 1.537 130 C CB 0.621 28.348 27.740 -0.022 0.000 2.001 130 C HN 0.820 nan 8.230 nan 0.000 0.471 131 I N 1.806 122.367 120.570 -0.016 0.000 2.465 131 I HA 0.725 4.895 4.170 0.000 0.000 0.291 131 I C 0.072 176.172 176.117 -0.028 0.000 1.014 131 I CA -0.157 61.132 61.300 -0.019 0.000 1.093 131 I CB 1.568 39.561 38.000 -0.012 0.000 1.267 131 I HN 0.819 nan 8.210 nan 0.000 0.431 132 A N 5.409 128.203 122.820 -0.043 0.000 2.454 132 A HA 0.946 5.266 4.320 0.000 0.000 0.302 132 A C -0.926 176.609 177.584 -0.081 0.000 1.079 132 A CA -0.637 51.358 52.037 -0.070 0.000 0.731 132 A CB 2.029 20.964 19.000 -0.108 0.000 1.299 132 A HN 0.665 nan 8.150 nan 0.000 0.413 133 V N -1.412 118.437 119.914 -0.109 0.000 3.007 133 V HA 0.872 4.992 4.120 0.000 0.000 0.311 133 V C -3.029 172.912 176.094 -0.255 0.000 1.120 133 V CA -2.454 59.762 62.300 -0.139 0.000 0.980 133 V CB 2.013 33.783 31.823 -0.089 0.000 1.033 133 V HN 0.749 nan 8.190 nan 0.000 0.429 134 P HA 0.342 nan 4.420 nan 0.000 0.277 134 P C -0.781 176.168 177.300 -0.585 0.000 1.240 134 P CA -0.194 62.496 63.100 -0.683 0.000 0.798 134 P CB 1.621 32.526 31.700 -1.326 0.000 0.979 135 V N 3.641 123.297 119.914 -0.431 0.000 2.334 135 V HA 0.262 4.382 4.120 0.000 0.000 0.281 135 V C 0.082 176.014 176.094 -0.270 0.000 1.016 135 V CA -0.354 61.818 62.300 -0.213 0.000 0.832 135 V CB -0.022 31.852 31.823 0.086 0.000 0.999 135 V HN 0.340 nan 8.190 nan 0.000 0.439 136 F N 3.718 123.622 119.950 -0.077 0.000 2.384 136 F HA 0.416 4.943 4.527 -0.000 0.000 0.338 136 F C 0.853 176.625 175.800 -0.048 0.000 1.103 136 F CA -0.748 57.198 58.000 -0.091 0.000 1.157 136 F CB 0.837 39.773 39.000 -0.107 0.000 1.167 136 F HN 0.673 nan 8.300 nan 0.000 0.529 137 D N 1.691 122.187 120.400 0.159 0.000 2.447 137 D HA 0.101 4.741 4.640 0.000 0.000 0.265 137 D C 1.284 177.589 176.300 0.008 0.000 1.250 137 D CA -0.373 53.666 54.000 0.065 0.000 1.046 137 D CB 0.229 41.052 40.800 0.038 0.000 1.095 137 D HN 0.541 nan 8.370 nan 0.000 0.555 138 I N -2.900 117.592 120.570 -0.130 0.000 2.530 138 I HA -0.180 3.990 4.170 0.000 0.000 0.257 138 I C 1.088 177.082 176.117 -0.205 0.000 1.179 138 I CA 1.096 62.267 61.300 -0.214 0.000 1.440 138 I CB -0.606 37.203 38.000 -0.318 0.000 1.087 138 I HN 0.258 nan 8.210 nan 0.000 0.440 139 H N 1.435 120.529 119.070 0.041 0.000 2.529 139 H HA 0.337 4.893 4.556 0.000 0.000 0.277 139 H C 1.803 177.154 175.328 0.039 0.000 1.004 139 H CA 0.188 56.256 56.048 0.033 0.000 1.167 139 H CB 0.411 30.195 29.762 0.036 0.000 1.445 139 H HN 0.552 nan 8.280 nan 0.000 0.554 140 G N 1.582 110.455 108.800 0.122 0.000 2.155 140 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 140 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 140 G C 0.523 175.598 174.900 0.292 0.000 0.983 140 G CA 0.141 45.302 45.100 0.101 0.000 0.676 140 G HN 0.351 nan 8.290 nan 0.000 0.528 141 R N -1.079 119.568 120.500 0.244 0.000 2.649 141 R HA 0.539 4.879 4.340 0.000 0.000 0.270 141 R C 0.113 176.490 176.300 0.127 0.000 1.105 141 R CA -0.206 56.005 56.100 0.186 0.000 1.193 141 R CB 1.038 31.404 30.300 0.110 0.000 1.120 141 R HN 0.112 nan 8.270 nan 0.000 0.561 142 V N 3.408 123.316 119.914 -0.009 0.000 2.266 142 V HA 0.150 4.270 4.120 0.000 0.000 0.266 142 V C -1.585 174.418 176.094 -0.151 0.000 1.036 142 V CA -1.000 61.205 62.300 -0.159 0.000 0.828 142 V CB 1.106 32.761 31.823 -0.280 0.000 1.081 142 V HN 0.801 nan 8.190 nan 0.000 0.449 143 P HA 0.026 nan 4.420 nan 0.000 0.225 143 P C -0.299 176.473 177.300 -0.880 0.000 1.156 143 P CA 1.000 63.721 63.100 -0.632 0.000 0.787 143 P CB 0.442 31.707 31.700 -0.725 0.000 0.802 144 Y N -0.808 119.461 120.300 -0.053 0.000 2.615 144 Y HA 0.678 5.228 4.550 0.000 0.000 0.341 144 Y C -0.154 175.678 175.900 -0.113 0.000 1.089 144 Y CA -1.286 56.729 58.100 -0.142 0.000 1.049 144 Y CB 1.421 39.703 38.460 -0.297 0.000 1.296 144 Y HN -0.097 nan 8.280 nan 0.000 0.470 145 A N 0.403 123.190 122.820 -0.055 0.000 2.606 145 A HA 0.872 5.192 4.320 0.000 0.000 0.293 145 A C -2.079 175.493 177.584 -0.019 0.000 1.082 145 A CA -0.753 51.193 52.037 -0.152 0.000 0.685 145 A CB 1.337 20.068 19.000 -0.447 0.000 1.284 145 A HN 0.478 nan 8.150 nan 0.000 0.408 146 V N 1.171 121.100 119.914 0.025 0.000 2.735 146 V HA 0.845 4.965 4.120 0.000 0.000 0.310 146 V C 0.128 176.235 176.094 0.022 0.000 1.061 146 V CA -0.063 62.313 62.300 0.126 0.000 0.913 146 V CB 1.801 33.698 31.823 0.123 0.000 1.005 146 V HN 1.436 nan 8.190 nan 0.000 0.428 147 S N 3.748 119.474 115.700 0.043 0.000 2.588 147 S HA 0.810 5.280 4.470 0.000 0.000 0.275 147 S C -1.185 173.430 174.600 0.025 0.000 1.130 147 S CA -0.774 57.431 58.200 0.008 0.000 0.855 147 S CB 1.930 65.118 63.200 -0.019 0.000 1.116 147 S HN 0.507 nan 8.310 nan 0.000 0.472 148 I N 2.170 122.747 120.570 0.010 0.000 2.378 148 I HA 0.423 4.593 4.170 0.000 0.000 0.291 148 I C -0.308 175.813 176.117 0.007 0.000 0.992 148 I CA -0.485 60.823 61.300 0.014 0.000 1.154 148 I CB 2.144 40.150 38.000 0.009 0.000 1.315 148 I HN 0.646 nan 8.210 nan 0.000 0.448 149 S N 7.448 123.154 115.700 0.011 0.000 2.509 149 S HA 0.869 5.339 4.470 0.000 0.000 0.297 149 S C -0.460 174.143 174.600 0.006 0.000 1.118 149 S CA -0.691 57.512 58.200 0.006 0.000 1.074 149 S CB 1.727 64.931 63.200 0.007 0.000 1.038 149 S HN 0.560 nan 8.310 nan 0.000 0.498 150 L N -0.823 120.403 121.223 0.004 0.000 2.838 150 L HA 0.728 5.068 4.340 0.000 0.000 0.266 150 L C -0.411 176.461 176.870 0.003 0.000 1.040 150 L CA -1.256 53.586 54.840 0.004 0.000 0.906 150 L CB 1.465 43.526 42.059 0.004 0.000 1.501 150 L HN 0.608 nan 8.230 nan 0.000 0.407 151 S N -0.954 114.748 115.700 0.003 0.000 2.562 151 S HA 0.173 4.643 4.470 0.000 0.000 0.281 151 S C 0.848 175.449 174.600 0.002 0.000 1.333 151 S CA 0.249 58.451 58.200 0.003 0.000 1.052 151 S CB 1.044 64.246 63.200 0.004 0.000 0.884 151 S HN 0.734 nan 8.310 nan 0.000 0.506 152 T N 2.763 117.318 114.554 0.002 0.000 2.759 152 T HA -0.152 4.198 4.350 0.000 0.000 0.269 152 T C 2.048 176.749 174.700 0.002 0.000 1.042 152 T CA 1.766 63.867 62.100 0.002 0.000 1.140 152 T CB -0.604 68.265 68.868 0.002 0.000 0.864 152 T HN 0.723 nan 8.240 nan 0.000 0.455 153 S N 0.585 116.286 115.700 0.002 0.000 2.353 153 S HA -0.182 4.288 4.470 0.000 0.000 0.222 153 S C 2.221 176.822 174.600 0.002 0.000 1.035 153 S CA 1.548 59.749 58.200 0.002 0.000 1.025 153 S CB -0.204 62.998 63.200 0.003 0.000 0.902 153 S HN 0.310 nan 8.310 nan 0.000 0.440 154 R N 0.738 121.239 120.500 0.002 0.000 2.092 154 R HA 0.075 4.415 4.340 0.000 0.000 0.231 154 R C 2.146 178.447 176.300 0.001 0.000 1.119 154 R CA 1.332 57.433 56.100 0.001 0.000 0.970 154 R CB -1.094 29.207 30.300 0.002 0.000 0.864 154 R HN 0.457 nan 8.270 nan 0.000 0.440 155 L N 0.892 122.115 121.223 0.000 0.000 2.042 155 L HA -0.113 4.227 4.340 0.000 0.000 0.210 155 L C 1.649 178.519 176.870 -0.001 0.000 1.076 155 L CA 1.941 56.781 54.840 -0.001 0.000 0.749 155 L CB -0.393 41.665 42.059 -0.001 0.000 0.893 155 L HN 0.120 nan 8.230 nan 0.000 0.432 156 K N -1.059 119.341 120.400 -0.001 0.000 2.147 156 K HA -0.169 4.151 4.320 0.000 0.000 0.205 156 K C 2.110 178.709 176.600 -0.001 0.000 1.049 156 K CA 1.640 57.926 56.287 -0.001 0.000 0.936 156 K CB -0.116 32.384 32.500 -0.000 0.000 0.722 156 K HN 0.525 nan 8.250 nan 0.000 0.446 157 Q N -0.065 119.735 119.800 -0.000 0.000 2.083 157 Q HA -0.114 4.226 4.340 0.000 0.000 0.198 157 Q C 2.198 178.198 176.000 -0.000 0.000 0.969 157 Q CA 1.698 57.501 55.803 -0.000 0.000 0.838 157 Q CB 0.134 28.873 28.738 0.000 0.000 0.900 157 Q HN 0.306 nan 8.270 nan 0.000 0.436 158 V N -3.717 116.197 119.914 -0.000 0.000 2.825 158 V HA 0.376 4.496 4.120 0.000 0.000 0.246 158 V C 0.810 176.903 176.094 -0.001 0.000 1.068 158 V CA 0.549 62.849 62.300 -0.000 0.000 1.088 158 V CB -0.298 31.525 31.823 0.000 0.000 0.733 158 V HN 0.333 nan 8.190 nan 0.000 0.468 159 G N 0.537 109.336 108.800 -0.002 0.000 2.788 159 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 159 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 159 G C 0.134 175.032 174.900 -0.003 0.000 1.147 159 G CA 0.207 45.305 45.100 -0.003 0.000 0.755 159 G HN 0.472 nan 8.290 nan 0.000 0.634 160 E N 0.655 120.853 120.200 -0.004 0.000 2.051 160 E HA -0.152 4.198 4.350 0.000 0.000 0.192 160 E C 2.209 178.807 176.600 -0.003 0.000 0.991 160 E CA 1.333 57.730 56.400 -0.005 0.000 0.799 160 E CB -0.103 29.593 29.700 -0.007 0.000 0.748 160 E HN 0.410 nan 8.360 nan 0.000 0.449 161 K N 0.821 121.219 120.400 -0.003 0.000 2.147 161 K HA -0.088 4.233 4.320 0.000 0.000 0.205 161 K C 1.791 178.390 176.600 -0.000 0.000 1.049 161 K CA 0.702 56.988 56.287 -0.001 0.000 0.936 161 K CB -0.473 32.026 32.500 -0.002 0.000 0.722 161 K HN 0.165 nan 8.250 nan 0.000 0.446 162 N N 1.050 119.750 118.700 -0.001 0.000 2.104 162 N HA -0.124 4.616 4.740 0.000 0.000 0.190 162 N C 1.911 177.421 175.510 -0.000 0.000 1.024 162 N CA 0.988 54.038 53.050 -0.000 0.000 0.853 162 N CB -0.222 38.264 38.487 -0.001 0.000 1.008 162 N HN 0.163 nan 8.380 nan 0.000 0.424 163 L N 0.037 121.259 121.223 -0.001 0.000 2.270 163 L HA 0.006 4.346 4.340 0.000 0.000 0.210 163 L C 2.053 178.922 176.870 -0.001 0.000 1.104 163 L CA 0.101 54.940 54.840 -0.000 0.000 0.804 163 L CB -0.146 41.913 42.059 -0.000 0.000 0.937 163 L HN 0.098 nan 8.230 nan 0.000 0.450 164 L N 0.338 121.560 121.223 -0.001 0.000 2.131 164 L HA -0.217 4.123 4.340 0.000 0.000 0.210 164 L C 2.440 179.310 176.870 -0.000 0.000 1.092 164 L CA 1.763 56.602 54.840 -0.001 0.000 0.759 164 L CB -0.582 41.478 42.059 0.001 0.000 0.903 164 L HN 0.125 nan 8.230 nan 0.000 0.435 165 K N -0.146 120.255 120.400 0.001 0.000 1.991 165 K HA -0.140 4.180 4.320 0.000 0.000 0.212 165 K C -0.523 176.076 176.600 -0.001 0.000 1.049 165 K CA 2.018 58.306 56.287 0.001 0.000 0.932 165 K CB -1.100 31.401 32.500 0.002 0.000 0.717 165 K HN 0.323 nan 8.250 nan 0.000 0.441 166 P HA -0.158 nan 4.420 nan 0.000 0.219 166 P C 1.526 178.821 177.300 -0.008 0.000 1.150 166 P CA 0.910 64.008 63.100 -0.003 0.000 0.814 166 P CB -0.050 31.650 31.700 -0.000 0.000 0.787 167 L N 0.642 121.860 121.223 -0.007 0.000 2.017 167 L HA -0.076 4.264 4.340 0.000 0.000 0.208 167 L C 2.758 179.616 176.870 -0.021 0.000 1.073 167 L CA 1.872 56.705 54.840 -0.012 0.000 0.745 167 L CB -1.195 40.858 42.059 -0.009 0.000 0.894 167 L HN -0.218 nan 8.230 nan 0.000 0.432 168 R N -0.512 119.979 120.500 -0.015 0.000 2.075 168 R HA -0.159 4.181 4.340 0.000 0.000 0.232 168 R C 2.145 178.430 176.300 -0.025 0.000 1.126 168 R CA 1.649 57.740 56.100 -0.015 0.000 0.963 168 R CB -0.245 30.057 30.300 0.003 0.000 0.858 168 R HN 0.529 nan 8.270 nan 0.000 0.435 169 E N -0.519 119.668 120.200 -0.023 0.000 2.118 169 E HA -0.161 4.189 4.350 0.000 0.000 0.195 169 E C 1.822 178.382 176.600 -0.066 0.000 0.992 169 E CA 1.929 58.309 56.400 -0.033 0.000 0.804 169 E CB -0.012 29.677 29.700 -0.017 0.000 0.741 169 E HN 0.385 nan 8.360 nan 0.000 0.458 170 T N 0.735 115.253 114.554 -0.061 0.000 2.674 170 T HA -0.186 4.164 4.350 0.000 0.000 0.265 170 T C 2.013 176.619 174.700 -0.157 0.000 1.039 170 T CA 1.345 63.389 62.100 -0.093 0.000 1.150 170 T CB -0.309 68.529 68.868 -0.051 0.000 0.864 170 T HN 0.276 nan 8.240 nan 0.000 0.427 171 A N 1.261 124.019 122.820 -0.104 0.000 1.908 171 A HA -0.203 4.117 4.320 0.000 0.000 0.218 171 A C 2.282 179.796 177.584 -0.117 0.000 1.181 171 A CA 1.775 53.752 52.037 -0.100 0.000 0.627 171 A CB -0.743 18.213 19.000 -0.074 0.000 0.818 171 A HN 0.566 nan 8.150 nan 0.000 0.445 172 Q N -0.737 119.005 119.800 -0.096 0.000 2.084 172 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 172 Q C 2.457 178.350 176.000 -0.179 0.000 0.978 172 Q CA 1.505 57.255 55.803 -0.089 0.000 0.844 172 Q CB -0.404 28.301 28.738 -0.054 0.000 0.898 172 Q HN 0.701 nan 8.270 nan 0.000 0.426 173 A N 0.832 123.494 122.820 -0.263 0.000 1.877 173 A HA -0.190 4.130 4.320 0.000 0.000 0.216 173 A C 2.041 179.306 177.584 -0.531 0.000 1.186 173 A CA 1.270 53.053 52.037 -0.423 0.000 0.620 173 A CB -0.699 17.938 19.000 -0.605 0.000 0.822 173 A HN 0.319 nan 8.150 nan 0.000 0.443 174 I N -0.606 119.650 120.570 -0.524 0.000 2.163 174 I HA -0.253 3.917 4.170 0.000 0.000 0.243 174 I C 2.859 178.836 176.117 -0.232 0.000 1.085 174 I CA 1.657 62.739 61.300 -0.365 0.000 1.347 174 I CB -0.372 37.453 38.000 -0.293 0.000 1.044 174 I HN 0.427 nan 8.210 nan 0.000 0.408 175 S N 1.030 116.626 115.700 -0.173 0.000 2.368 175 S HA -0.196 4.274 4.470 0.000 0.000 0.225 175 S C 1.911 176.382 174.600 -0.216 0.000 1.030 175 S CA 1.827 59.961 58.200 -0.110 0.000 0.999 175 S CB -0.322 62.866 63.200 -0.020 0.000 0.844 175 S HN 0.394 nan 8.310 nan 0.000 0.459 176 N N 1.275 119.782 118.700 -0.321 0.000 2.084 176 N HA -0.049 4.691 4.740 0.000 0.000 0.190 176 N C 1.775 176.689 175.510 -0.995 0.000 1.030 176 N CA 1.416 54.111 53.050 -0.591 0.000 0.849 176 N CB -0.552 37.647 38.487 -0.480 0.000 1.012 176 N HN 0.616 nan 8.380 nan 0.000 0.423 177 E N 0.207 120.043 120.200 -0.607 0.000 2.106 177 E HA -0.133 4.217 4.350 0.000 0.000 0.192 177 E C 1.875 178.345 176.600 -0.216 0.000 0.984 177 E CA 0.435 56.605 56.400 -0.383 0.000 0.806 177 E CB -0.080 29.536 29.700 -0.140 0.000 0.750 177 E HN 0.134 nan 8.360 nan 0.000 0.458 178 L N 0.566 121.679 121.223 -0.183 0.000 2.017 178 L HA -0.057 4.283 4.340 0.000 0.000 0.208 178 L C 2.184 179.019 176.870 -0.059 0.000 1.073 178 L CA 2.279 57.076 54.840 -0.072 0.000 0.745 178 L CB -0.936 41.106 42.059 -0.027 0.000 0.894 178 L HN 0.090 nan 8.230 nan 0.000 0.432 179 G N -0.719 107.998 108.800 -0.140 0.000 2.476 179 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 179 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 179 G C 1.402 176.349 174.900 0.079 0.000 1.164 179 G CA 1.103 46.154 45.100 -0.082 0.000 0.768 179 G HN 0.408 nan 8.290 nan 0.000 0.560 180 F N 1.984 121.931 119.950 -0.005 0.000 2.126 180 F HA 0.014 4.540 4.527 -0.001 0.000 0.299 180 F C 2.432 178.234 175.800 0.004 0.000 1.096 180 F CA 0.604 58.603 58.000 -0.001 0.000 1.255 180 F CB -1.480 37.522 39.000 0.003 0.000 0.997 180 F HN 0.172 nan 8.300 nan 0.000 0.479 189 I N 1.294 121.861 120.570 -0.005 0.000 2.248 189 I HA -0.190 3.980 4.170 0.000 0.000 0.248 189 I C 2.413 178.550 176.117 0.034 0.000 1.107 189 I CA 2.775 64.082 61.300 0.012 0.000 1.373 189 I CB -1.042 36.960 38.000 0.004 0.000 1.055 189 I HN 0.923 nan 8.210 nan 0.000 0.418 190 T N -2.129 112.458 114.554 0.055 0.000 3.163 190 T HA 0.312 4.662 4.350 0.000 0.000 0.252 190 T C 0.909 175.709 174.700 0.166 0.000 1.056 190 T CA -0.043 62.123 62.100 0.110 0.000 0.947 190 T CB -0.404 68.550 68.868 0.143 0.000 1.016 190 T HN 0.251 nan 8.240 nan 0.000 0.554 191 G N 0.000 108.854 108.800 0.089 0.000 5.446 191 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 191 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 191 G CA 0.000 45.154 45.100 0.090 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925