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 3bzg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRLGYPCEN LTLGATTNRT LRLAHLTEER VREKAAENLR DLERILRFNA DATA SEQUENCE DHGFALFRIG QHLIPFASHP LFPYDWEGAY EEELARLGAL ARAFGQRLSM DATA SEQUENCE HPGQYVNPGS PDPEVVERSL AELRYSARLL SLLGAEDGVL VLHLGGAYGE DATA SEQUENCE KGKALRRFVE NLRGEEEVLR YLALENDERL WNVEEVLKAA EALGVPVVVD DATA SEQUENCE TLHHALNPGR LPLEEALRLA FPTWRGRPKV HLASQDPKKR PGAHAFRVTR DATA SEQUENCE EDWERLLSAL PGPADVMVEA KGKEQGLA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.028 0.000 1.302 2 I N 2.020 122.597 120.570 0.012 0.000 2.545 2 I HA 0.536 4.702 4.170 -0.007 0.000 0.292 2 I C -0.712 175.442 176.117 0.062 0.000 1.040 2 I CA -0.436 60.896 61.300 0.052 0.000 1.068 2 I CB 1.941 39.994 38.000 0.089 0.000 1.251 2 I HN 0.310 nan 8.210 nan 0.000 0.424 3 R N 5.896 126.434 120.500 0.064 0.000 2.778 3 R HA 0.838 5.174 4.340 -0.007 0.000 0.277 3 R C -1.204 175.165 176.300 0.114 0.000 0.977 3 R CA -0.977 55.164 56.100 0.069 0.000 0.950 3 R CB 2.414 32.737 30.300 0.039 0.000 1.165 3 R HN 0.406 nan 8.270 nan 0.000 0.474 4 L N 0.181 121.487 121.223 0.139 0.000 2.341 4 L HA 0.804 5.140 4.340 -0.007 0.000 0.267 4 L C 0.233 177.310 176.870 0.343 0.000 1.009 4 L CA -0.787 54.184 54.840 0.217 0.000 0.819 4 L CB 2.398 44.580 42.059 0.204 0.000 1.323 4 L HN 0.830 nan 8.230 nan 0.000 0.425 5 G N 0.329 109.316 108.800 0.312 0.000 2.649 5 G HA2 0.679 4.634 3.960 -0.007 0.000 0.290 5 G HA3 0.679 4.634 3.960 -0.007 0.000 0.290 5 G C -2.205 172.770 174.900 0.125 0.000 1.426 5 G CA -0.400 44.824 45.100 0.207 0.000 0.794 5 G HN 0.537 nan 8.290 nan 0.000 0.483 6 Y N -2.242 118.029 120.300 -0.047 0.000 2.655 6 Y HA 0.886 5.432 4.550 -0.008 0.000 0.336 6 Y C -3.030 172.768 175.900 -0.171 0.000 1.154 6 Y CA -3.148 54.865 58.100 -0.144 0.000 1.055 6 Y CB 1.533 39.855 38.460 -0.229 0.000 1.295 6 Y HN 0.515 nan 8.280 nan 0.000 0.465 7 P HA 0.380 nan 4.420 nan 0.000 0.301 7 P C -0.393 176.769 177.300 -0.230 0.000 1.350 7 P CA -0.051 62.832 63.100 -0.362 0.000 0.941 7 P CB 2.199 33.745 31.700 -0.258 0.000 1.128 8 C N 0.595 119.573 119.300 -0.536 0.000 5.885 8 C HA -0.216 4.240 4.460 -0.007 0.000 0.328 8 C C 0.742 175.870 174.990 0.229 0.000 2.430 8 C CA 1.726 60.655 59.018 -0.149 0.000 2.194 8 C CB -2.061 25.622 27.740 -0.095 0.000 3.233 8 C HN 0.860 nan 8.230 nan 0.000 0.263 9 E N 0.918 121.281 120.200 0.272 0.000 2.454 9 E HA 0.620 4.966 4.350 -0.007 0.000 0.279 9 E C -1.107 175.600 176.600 0.178 0.000 1.029 9 E CA -0.742 55.779 56.400 0.200 0.000 0.831 9 E CB 1.318 31.055 29.700 0.061 0.000 1.405 9 E HN 0.329 nan 8.360 nan 0.000 0.463 10 N N 1.220 119.897 118.700 -0.038 0.000 2.352 10 N HA 0.238 4.974 4.740 -0.007 0.000 0.291 10 N C -0.140 175.196 175.510 -0.291 0.000 1.040 10 N CA -0.470 52.409 53.050 -0.285 0.000 0.864 10 N CB 1.822 40.045 38.487 -0.441 0.000 1.440 10 N HN 0.715 nan 8.380 nan 0.000 0.483 11 L N 1.500 122.533 121.223 -0.316 0.000 2.162 11 L HA -0.005 4.330 4.340 -0.007 0.000 0.205 11 L C 2.245 179.003 176.870 -0.187 0.000 1.086 11 L CA 0.844 55.567 54.840 -0.194 0.000 0.778 11 L CB -0.381 41.596 42.059 -0.136 0.000 0.928 11 L HN 0.566 nan 8.230 nan 0.000 0.446 12 T N -0.001 114.399 114.554 -0.258 0.000 2.915 12 T HA -0.060 4.285 4.350 -0.007 0.000 0.269 12 T C 1.811 176.402 174.700 -0.181 0.000 1.071 12 T CA 1.005 62.997 62.100 -0.180 0.000 1.132 12 T CB -0.017 68.771 68.868 -0.133 0.000 0.878 12 T HN 0.163 nan 8.240 nan 0.000 0.479 13 L N 0.129 121.177 121.223 -0.292 0.000 2.341 13 L HA 0.254 4.590 4.340 -0.007 0.000 0.214 13 L C 1.927 178.717 176.870 -0.133 0.000 1.115 13 L CA 0.522 55.237 54.840 -0.209 0.000 0.820 13 L CB -0.524 41.362 42.059 -0.288 0.000 0.944 13 L HN 0.472 nan 8.230 nan 0.000 0.452 14 G N 0.891 109.611 108.800 -0.134 0.000 2.305 14 G HA2 -0.262 3.693 3.960 -0.007 0.000 0.287 14 G HA3 -0.262 3.693 3.960 -0.007 0.000 0.287 14 G C 0.224 175.076 174.900 -0.081 0.000 1.036 14 G CA 0.320 45.367 45.100 -0.089 0.000 0.887 14 G HN 0.512 nan 8.290 nan 0.000 0.505 15 A N -0.574 122.180 122.820 -0.110 0.000 2.305 15 A HA 0.914 5.230 4.320 -0.007 0.000 0.322 15 A C 0.289 177.844 177.584 -0.049 0.000 1.187 15 A CA 0.549 52.535 52.037 -0.086 0.000 0.825 15 A CB 1.727 20.651 19.000 -0.127 0.000 1.164 15 A HN 1.320 nan 8.150 nan 0.000 0.498 16 T N -0.189 114.355 114.554 -0.015 0.000 2.909 16 T HA 0.513 4.859 4.350 -0.007 0.000 0.299 16 T C 0.677 175.404 174.700 0.045 0.000 1.073 16 T CA 0.314 62.431 62.100 0.028 0.000 0.999 16 T CB 1.314 70.192 68.868 0.017 0.000 1.098 16 T HN 1.015 nan 8.240 nan 0.000 0.477 17 T N 0.577 115.187 114.554 0.094 0.000 3.105 17 T HA 0.265 4.611 4.350 -0.007 0.000 0.253 17 T C 0.802 175.533 174.700 0.052 0.000 1.047 17 T CA -0.129 62.020 62.100 0.082 0.000 0.944 17 T CB -0.185 68.775 68.868 0.153 0.000 1.016 17 T HN 0.409 nan 8.240 nan 0.000 0.544 18 N N 1.090 119.822 118.700 0.053 0.000 2.235 18 N HA 0.265 5.001 4.740 -0.007 0.000 0.231 18 N C -0.261 175.282 175.510 0.055 0.000 1.177 18 N CA -0.459 52.642 53.050 0.086 0.000 0.874 18 N CB 0.228 38.765 38.487 0.084 0.000 1.097 18 N HN 0.376 nan 8.380 nan 0.000 0.518 19 R N -0.130 120.367 120.500 -0.004 0.000 2.570 19 R HA 0.135 4.471 4.340 -0.007 0.000 0.277 19 R C 0.352 176.556 176.300 -0.161 0.000 1.039 19 R CA 0.532 56.592 56.100 -0.067 0.000 1.065 19 R CB 0.694 30.968 30.300 -0.043 0.000 0.964 19 R HN -0.001 nan 8.270 nan 0.000 0.428 20 T N 1.720 116.113 114.554 -0.268 0.000 2.724 20 T HA 0.684 5.030 4.350 -0.007 0.000 0.274 20 T C -1.178 173.415 174.700 -0.178 0.000 0.984 20 T CA -0.748 61.119 62.100 -0.389 0.000 1.024 20 T CB 0.912 69.295 68.868 -0.808 0.000 1.320 20 T HN 0.319 nan 8.240 nan 0.000 0.555 21 L N 1.054 122.230 121.223 -0.079 0.000 2.401 21 L HA 0.619 4.954 4.340 -0.007 0.000 0.266 21 L C 0.593 177.544 176.870 0.134 0.000 0.991 21 L CA -0.714 54.166 54.840 0.068 0.000 0.818 21 L CB 2.422 44.575 42.059 0.156 0.000 1.321 21 L HN 0.672 nan 8.230 nan 0.000 0.413 22 R N 1.330 121.858 120.500 0.047 0.000 2.412 22 R HA 0.343 4.679 4.340 -0.007 0.000 0.212 22 R C -0.028 176.252 176.300 -0.033 0.000 0.878 22 R CA -0.374 55.736 56.100 0.016 0.000 1.022 22 R CB 0.446 30.740 30.300 -0.011 0.000 1.265 22 R HN 0.378 nan 8.270 nan 0.000 0.620 23 L N 1.279 122.482 121.223 -0.033 0.000 2.482 23 L HA 0.149 4.484 4.340 -0.007 0.000 0.273 23 L C 0.554 177.346 176.870 -0.130 0.000 1.228 23 L CA -0.318 54.483 54.840 -0.065 0.000 0.827 23 L CB 0.413 42.451 42.059 -0.035 0.000 1.099 23 L HN 0.134 nan 8.230 nan 0.000 0.494 24 A N 0.259 122.949 122.820 -0.216 0.000 2.332 24 A HA 0.326 4.642 4.320 -0.007 0.000 0.258 24 A C -0.014 177.324 177.584 -0.411 0.000 1.087 24 A CA -0.258 51.492 52.037 -0.477 0.000 0.802 24 A CB -0.317 18.202 19.000 -0.802 0.000 1.042 24 A HN 0.982 nan 8.150 nan 0.000 0.489 25 H N -1.640 117.389 119.070 -0.068 0.000 2.677 25 H HA -0.141 4.411 4.556 -0.007 0.000 0.321 25 H C -0.367 174.930 175.328 -0.051 0.000 1.171 25 H CA 0.271 56.284 56.048 -0.059 0.000 1.139 25 H CB -2.057 27.680 29.762 -0.041 0.000 1.515 25 H HN 0.493 nan 8.280 nan 0.000 0.423 26 L N 0.997 122.210 121.223 -0.017 0.000 2.499 26 L HA 0.092 4.428 4.340 -0.007 0.000 0.281 26 L C 1.317 178.191 176.870 0.007 0.000 1.234 26 L CA 0.940 55.776 54.840 -0.007 0.000 0.839 26 L CB 0.415 42.459 42.059 -0.025 0.000 1.104 26 L HN 0.542 nan 8.230 nan 0.000 0.500 27 T N -2.457 112.107 114.554 0.016 0.000 2.945 27 T HA 0.189 4.534 4.350 -0.007 0.000 0.286 27 T C 0.748 175.457 174.700 0.015 0.000 1.025 27 T CA -0.747 61.360 62.100 0.012 0.000 1.039 27 T CB 1.860 70.736 68.868 0.013 0.000 1.068 27 T HN 0.751 nan 8.240 nan 0.000 0.497 28 E N 0.537 120.744 120.200 0.012 0.000 2.070 28 E HA -0.314 4.031 4.350 -0.007 0.000 0.197 28 E C 1.731 178.330 176.600 -0.002 0.000 1.004 28 E CA 1.865 58.285 56.400 0.033 0.000 0.805 28 E CB -0.152 29.556 29.700 0.013 0.000 0.744 28 E HN 0.774 nan 8.360 nan 0.000 0.451 29 E N 0.649 120.835 120.200 -0.022 0.000 2.077 29 E HA -0.206 4.140 4.350 -0.007 0.000 0.193 29 E C 2.105 178.719 176.600 0.022 0.000 0.989 29 E CA 1.540 57.928 56.400 -0.021 0.000 0.800 29 E CB -0.220 29.467 29.700 -0.022 0.000 0.746 29 E HN 0.179 nan 8.360 nan 0.000 0.452 30 R N -0.431 120.090 120.500 0.035 0.000 2.081 30 R HA -0.062 4.274 4.340 -0.007 0.000 0.235 30 R C 2.219 178.571 176.300 0.087 0.000 1.131 30 R CA 1.450 57.581 56.100 0.050 0.000 0.960 30 R CB -0.620 29.706 30.300 0.043 0.000 0.856 30 R HN 0.148 nan 8.270 nan 0.000 0.436 31 V N 0.741 120.725 119.914 0.117 0.000 2.287 31 V HA -0.266 3.849 4.120 -0.007 0.000 0.248 31 V C 2.336 178.589 176.094 0.266 0.000 1.053 31 V CA 2.253 64.671 62.300 0.198 0.000 1.027 31 V CB -0.504 31.435 31.823 0.192 0.000 0.646 31 V HN 0.357 nan 8.190 nan 0.000 0.447 32 R N -0.133 120.511 120.500 0.240 0.000 2.105 32 R HA -0.223 4.112 4.340 -0.007 0.000 0.239 32 R C 2.379 178.787 176.300 0.180 0.000 1.135 32 R CA 1.725 57.972 56.100 0.246 0.000 0.967 32 R CB -0.335 29.981 30.300 0.027 0.000 0.861 32 R HN 0.505 nan 8.270 nan 0.000 0.442 33 E N 1.035 121.301 120.200 0.109 0.000 2.106 33 E HA -0.161 4.185 4.350 -0.007 0.000 0.192 33 E C 1.543 178.186 176.600 0.071 0.000 0.984 33 E CA 1.453 57.899 56.400 0.077 0.000 0.806 33 E CB 0.093 29.823 29.700 0.050 0.000 0.750 33 E HN -0.033 nan 8.360 nan 0.000 0.458 34 K N 0.183 120.630 120.400 0.080 0.000 2.057 34 K HA 0.050 4.365 4.320 -0.007 0.000 0.206 34 K C 2.054 178.681 176.600 0.046 0.000 1.050 34 K CA 1.172 57.491 56.287 0.053 0.000 0.935 34 K CB -0.743 31.786 32.500 0.048 0.000 0.715 34 K HN 0.219 nan 8.250 nan 0.000 0.439 35 A N 1.404 124.276 122.820 0.087 0.000 1.902 35 A HA -0.128 4.188 4.320 -0.007 0.000 0.217 35 A C 2.403 179.966 177.584 -0.036 0.000 1.181 35 A CA 2.235 54.282 52.037 0.018 0.000 0.623 35 A CB -0.670 18.377 19.000 0.079 0.000 0.818 35 A HN 0.298 nan 8.150 nan 0.000 0.443 36 A N -0.272 122.571 122.820 0.039 0.000 1.883 36 A HA -0.215 4.100 4.320 -0.007 0.000 0.217 36 A C 1.933 179.526 177.584 0.016 0.000 1.186 36 A CA 1.834 53.894 52.037 0.039 0.000 0.624 36 A CB -0.602 18.446 19.000 0.080 0.000 0.822 36 A HN 0.639 nan 8.150 nan 0.000 0.444 37 E N -0.201 120.010 120.200 0.018 0.000 2.077 37 E HA -0.183 4.163 4.350 -0.007 0.000 0.193 37 E C 1.858 178.456 176.600 -0.004 0.000 0.989 37 E CA 1.225 57.630 56.400 0.008 0.000 0.800 37 E CB -0.163 29.542 29.700 0.008 0.000 0.746 37 E HN 0.567 nan 8.360 nan 0.000 0.452 38 N N 0.583 119.277 118.700 -0.011 0.000 2.142 38 N HA -0.123 4.613 4.740 -0.007 0.000 0.186 38 N C 1.947 177.445 175.510 -0.019 0.000 1.023 38 N CA 0.846 53.888 53.050 -0.013 0.000 0.852 38 N CB -0.246 38.230 38.487 -0.017 0.000 0.998 38 N HN 0.141 nan 8.380 nan 0.000 0.424 39 L N 0.747 121.944 121.223 -0.043 0.000 2.017 39 L HA -0.106 4.230 4.340 -0.007 0.000 0.208 39 L C 2.604 179.470 176.870 -0.008 0.000 1.073 39 L CA 0.969 55.786 54.840 -0.038 0.000 0.745 39 L CB -0.357 41.657 42.059 -0.074 0.000 0.894 39 L HN 0.115 nan 8.230 nan 0.000 0.432 40 R N 0.382 120.881 120.500 -0.001 0.000 2.136 40 R HA -0.249 4.086 4.340 -0.007 0.000 0.242 40 R C 1.893 178.190 176.300 -0.005 0.000 1.131 40 R CA 2.464 58.568 56.100 0.007 0.000 0.937 40 R CB -0.250 30.055 30.300 0.008 0.000 0.863 40 R HN 0.292 nan 8.270 nan 0.000 0.435 41 D N -0.204 120.186 120.400 -0.016 0.000 2.183 41 D HA -0.118 4.518 4.640 -0.007 0.000 0.203 41 D C 1.704 177.964 176.300 -0.068 0.000 0.969 41 D CA 0.633 54.610 54.000 -0.038 0.000 0.842 41 D CB -0.166 40.616 40.800 -0.030 0.000 0.957 41 D HN 0.165 nan 8.370 nan 0.000 0.484 42 L N 1.240 122.437 121.223 -0.043 0.000 2.046 42 L HA -0.127 4.209 4.340 -0.007 0.000 0.208 42 L C 2.001 178.824 176.870 -0.079 0.000 1.077 42 L CA 1.828 56.627 54.840 -0.070 0.000 0.747 42 L CB -0.600 41.465 42.059 0.009 0.000 0.896 42 L HN -0.006 nan 8.230 nan 0.000 0.432 43 E N -0.534 119.656 120.200 -0.017 0.000 2.051 43 E HA -0.273 4.073 4.350 -0.007 0.000 0.192 43 E C 2.318 178.924 176.600 0.010 0.000 0.991 43 E CA 1.310 57.724 56.400 0.024 0.000 0.799 43 E CB -0.108 29.622 29.700 0.049 0.000 0.748 43 E HN 0.489 nan 8.360 nan 0.000 0.449 44 R N 0.099 120.589 120.500 -0.018 0.000 2.091 44 R HA -0.148 4.188 4.340 -0.007 0.000 0.238 44 R C 2.497 178.771 176.300 -0.045 0.000 1.136 44 R CA 1.762 57.852 56.100 -0.017 0.000 0.959 44 R CB -0.357 29.924 30.300 -0.033 0.000 0.856 44 R HN 0.326 nan 8.270 nan 0.000 0.437 45 I N 0.690 121.161 120.570 -0.164 0.000 2.202 45 I HA -0.278 3.888 4.170 -0.007 0.000 0.242 45 I C 2.202 178.191 176.117 -0.214 0.000 1.091 45 I CA 1.189 62.315 61.300 -0.291 0.000 1.368 45 I CB -0.288 37.300 38.000 -0.686 0.000 1.058 45 I HN 0.132 nan 8.210 nan 0.000 0.410 46 L N 0.292 121.401 121.223 -0.191 0.000 2.013 46 L HA -0.256 4.079 4.340 -0.007 0.000 0.212 46 L C 2.789 179.556 176.870 -0.172 0.000 1.073 46 L CA 1.651 56.454 54.840 -0.061 0.000 0.753 46 L CB -0.711 41.425 42.059 0.130 0.000 0.890 46 L HN 0.209 nan 8.230 nan 0.000 0.432 47 R N -0.915 119.509 120.500 -0.126 0.000 2.075 47 R HA -0.169 4.166 4.340 -0.007 0.000 0.232 47 R C 2.298 178.492 176.300 -0.176 0.000 1.126 47 R CA 1.560 57.487 56.100 -0.287 0.000 0.963 47 R CB -0.497 29.794 30.300 -0.015 0.000 0.858 47 R HN 0.216 nan 8.270 nan 0.000 0.435 48 F N 2.486 122.357 119.950 -0.131 0.000 2.102 48 F HA -0.190 4.333 4.527 -0.007 0.000 0.298 48 F C 1.742 177.607 175.800 0.108 0.000 1.105 48 F CA 1.548 59.549 58.000 0.002 0.000 1.239 48 F CB -0.208 38.737 39.000 -0.092 0.000 0.991 48 F HN -0.075 nan 8.300 nan 0.000 0.474 49 N N 0.881 119.734 118.700 0.255 0.000 2.166 49 N HA -0.148 4.588 4.740 -0.007 0.000 0.186 49 N C 1.986 177.515 175.510 0.032 0.000 1.019 49 N CA 1.419 54.636 53.050 0.277 0.000 0.856 49 N CB -0.896 37.722 38.487 0.219 0.000 0.993 49 N HN 0.434 nan 8.380 nan 0.000 0.426 50 A N 0.527 123.188 122.820 -0.265 0.000 1.978 50 A HA -0.150 4.166 4.320 -0.007 0.000 0.220 50 A C 1.690 179.128 177.584 -0.244 0.000 1.170 50 A CA 1.695 53.501 52.037 -0.385 0.000 0.636 50 A CB -0.296 18.055 19.000 -1.082 0.000 0.810 50 A HN 0.113 nan 8.150 nan 0.000 0.448 51 D N -2.198 118.045 120.400 -0.262 0.000 2.346 51 D HA 0.063 4.699 4.640 -0.007 0.000 0.206 51 D C 0.431 176.394 176.300 -0.561 0.000 1.001 51 D CA 0.745 54.528 54.000 -0.362 0.000 0.871 51 D CB 0.007 40.578 40.800 -0.383 0.000 0.943 51 D HN 0.642 nan 8.370 nan 0.000 0.518 52 H N -1.627 117.263 119.070 -0.300 0.000 2.662 52 H HA 0.385 4.937 4.556 -0.007 0.000 0.268 52 H C 1.005 176.160 175.328 -0.289 0.000 1.152 52 H CA 0.310 56.185 56.048 -0.288 0.000 1.072 52 H CB 1.034 30.525 29.762 -0.452 0.000 1.660 52 H HN 0.014 nan 8.280 nan 0.000 0.584 53 G N 0.546 109.244 108.800 -0.171 0.000 2.198 53 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.257 53 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.257 53 G C -0.456 174.239 174.900 -0.341 0.000 1.042 53 G CA -0.161 44.791 45.100 -0.247 0.000 0.791 53 G HN 0.233 nan 8.290 nan 0.000 0.502 54 F N -0.534 119.472 119.950 0.093 0.000 2.444 54 F HA 0.667 5.191 4.527 -0.005 0.000 0.342 54 F C 0.879 176.729 175.800 0.084 0.000 1.121 54 F CA -0.294 57.786 58.000 0.134 0.000 0.997 54 F CB 2.111 41.268 39.000 0.261 0.000 1.130 54 F HN 0.106 nan 8.300 nan 0.000 0.454 55 A N 3.119 126.083 122.820 0.238 0.000 2.390 55 A HA 0.453 4.769 4.320 -0.007 0.000 0.232 55 A C -0.195 177.474 177.584 0.140 0.000 1.233 55 A CA 0.334 52.463 52.037 0.153 0.000 0.907 55 A CB 0.190 19.249 19.000 0.098 0.000 0.967 55 A HN 0.436 nan 8.150 nan 0.000 0.512 56 L N -1.313 120.004 121.223 0.157 0.000 2.354 56 L HA 0.705 5.040 4.340 -0.007 0.000 0.264 56 L C -1.211 175.691 176.870 0.054 0.000 1.008 56 L CA -0.599 54.293 54.840 0.086 0.000 0.819 56 L CB 1.392 43.482 42.059 0.051 0.000 1.339 56 L HN 0.232 nan 8.230 nan 0.000 0.420 57 F N 2.255 122.098 119.950 -0.178 0.000 2.604 57 F HA 0.445 4.967 4.527 -0.008 0.000 0.316 57 F C -0.415 175.263 175.800 -0.204 0.000 1.136 57 F CA -0.726 57.087 58.000 -0.310 0.000 0.989 57 F CB 1.504 40.316 39.000 -0.313 0.000 1.258 57 F HN 0.493 nan 8.300 nan 0.000 0.451 58 R N 7.330 127.218 120.500 -1.020 0.000 2.221 58 R HA 0.548 4.884 4.340 -0.007 0.000 0.327 58 R C -0.865 174.749 176.300 -1.144 0.000 1.033 58 R CA -0.423 55.207 56.100 -0.782 0.000 0.887 58 R CB 0.505 30.502 30.300 -0.505 0.000 1.057 58 R HN 0.773 nan 8.270 nan 0.000 0.455 59 I N 3.639 123.858 120.570 -0.585 0.000 2.496 59 I HA 0.100 4.266 4.170 -0.007 0.000 0.285 59 I C 1.287 177.249 176.117 -0.258 0.000 1.080 59 I CA -0.144 60.968 61.300 -0.313 0.000 1.404 59 I CB 1.128 39.065 38.000 -0.105 0.000 1.403 59 I HN 0.715 nan 8.210 nan 0.000 0.539 60 G N 4.347 113.049 108.800 -0.164 0.000 2.432 60 G HA2 -0.004 3.951 3.960 -0.007 0.000 0.239 60 G HA3 -0.004 3.951 3.960 -0.007 0.000 0.239 60 G C 0.673 175.489 174.900 -0.140 0.000 1.291 60 G CA -0.386 44.633 45.100 -0.134 0.000 0.863 60 G HN 0.663 nan 8.290 nan 0.000 0.560 61 Q N 0.272 119.948 119.800 -0.207 0.000 2.234 61 Q HA -0.109 4.227 4.340 -0.007 0.000 0.206 61 Q C 1.699 177.599 176.000 -0.168 0.000 0.980 61 Q CA 1.150 56.836 55.803 -0.196 0.000 0.869 61 Q CB -0.096 28.471 28.738 -0.285 0.000 0.912 61 Q HN 0.754 nan 8.270 nan 0.000 0.436 62 H N -0.175 118.866 119.070 -0.048 0.000 2.543 62 H HA 0.023 4.574 4.556 -0.007 0.000 0.269 62 H C 1.875 177.133 175.328 -0.118 0.000 1.005 62 H CA -0.059 55.911 56.048 -0.131 0.000 1.146 62 H CB -0.135 29.527 29.762 -0.166 0.000 1.353 62 H HN 0.124 nan 8.280 nan 0.000 0.595 63 L N 0.744 121.975 121.223 0.013 0.000 1.997 63 L HA -0.160 4.176 4.340 -0.007 0.000 0.216 63 L C 0.623 177.444 176.870 -0.081 0.000 1.074 63 L CA 1.650 56.475 54.840 -0.025 0.000 0.763 63 L CB -0.033 42.003 42.059 -0.038 0.000 0.890 63 L HN 0.024 nan 8.230 nan 0.000 0.434 64 I N 0.922 121.410 120.570 -0.137 0.000 2.337 64 I HA 0.291 4.457 4.170 -0.007 0.000 0.285 64 I C -2.260 173.702 176.117 -0.259 0.000 1.041 64 I CA -2.383 58.782 61.300 -0.225 0.000 1.199 64 I CB 0.098 37.797 38.000 -0.503 0.000 1.370 64 I HN 0.031 nan 8.210 nan 0.000 0.470 65 P HA 0.152 nan 4.420 nan 0.000 0.267 65 P C -0.271 176.971 177.300 -0.098 0.000 1.209 65 P CA 0.138 63.098 63.100 -0.232 0.000 0.763 65 P CB 0.080 31.653 31.700 -0.212 0.000 0.816 66 F N 0.792 120.722 119.950 -0.032 0.000 2.988 66 F HA -0.268 4.254 4.527 -0.007 0.000 0.287 66 F C 1.658 177.370 175.800 -0.146 0.000 0.781 66 F CA 0.670 58.669 58.000 -0.002 0.000 1.221 66 F CB -2.552 36.515 39.000 0.112 0.000 1.392 66 F HN 0.370 nan 8.300 nan 0.000 0.425 67 A N -0.048 122.372 122.820 -0.668 0.000 2.019 67 A HA -0.121 4.195 4.320 -0.007 0.000 0.219 67 A C 2.180 179.329 177.584 -0.724 0.000 1.164 67 A CA 1.976 53.203 52.037 -1.350 0.000 0.644 67 A CB -0.620 17.069 19.000 -2.184 0.000 0.805 67 A HN 0.776 nan 8.150 nan 0.000 0.449 68 S N -1.496 113.915 115.700 -0.482 0.000 2.593 68 S HA 0.028 4.494 4.470 -0.007 0.000 0.217 68 S C 0.688 175.331 174.600 0.072 0.000 0.966 68 S CA -0.283 57.863 58.200 -0.091 0.000 0.914 68 S CB -0.471 62.740 63.200 0.019 0.000 0.776 68 S HN 0.624 nan 8.310 nan 0.000 0.523 69 H N 2.478 121.586 119.070 0.062 0.000 2.610 69 H HA 0.259 4.811 4.556 -0.007 0.000 0.336 69 H C -1.902 173.501 175.328 0.126 0.000 1.087 69 H CA -1.497 54.619 56.048 0.113 0.000 1.405 69 H CB 1.564 31.407 29.762 0.134 0.000 1.460 69 H HN -0.000 nan 8.280 nan 0.000 0.538 70 P HA -0.157 nan 4.420 nan 0.000 0.217 70 P C 1.468 178.865 177.300 0.161 0.000 1.148 70 P CA 1.152 64.246 63.100 -0.012 0.000 0.834 70 P CB 0.220 31.841 31.700 -0.132 0.000 0.783 71 L N -3.271 118.174 121.223 0.369 0.000 2.554 71 L HA 0.051 4.387 4.340 -0.007 0.000 0.226 71 L C 0.995 177.972 176.870 0.180 0.000 1.137 71 L CA -0.471 54.517 54.840 0.247 0.000 0.863 71 L CB -0.624 41.550 42.059 0.192 0.000 0.985 71 L HN -0.057 nan 8.230 nan 0.000 0.451 72 F N 3.808 123.834 119.950 0.126 0.000 2.569 72 F HA -0.006 4.517 4.527 -0.007 0.000 0.395 72 F C -0.981 174.835 175.800 0.026 0.000 1.028 72 F CA -1.489 56.543 58.000 0.054 0.000 1.158 72 F CB 0.527 39.549 39.000 0.037 0.000 1.023 72 F HN -0.059 nan 8.300 nan 0.000 0.547 73 P HA -0.015 nan 4.420 nan 0.000 0.245 73 P C -1.289 176.050 177.300 0.064 0.000 1.206 73 P CA 0.939 63.968 63.100 -0.120 0.000 0.781 73 P CB -0.110 31.539 31.700 -0.084 0.000 0.994 74 Y N -3.154 117.146 120.300 0.000 0.000 2.677 74 Y HA 0.650 5.196 4.550 -0.007 0.000 0.334 74 Y C -0.703 175.402 175.900 0.342 0.000 1.154 74 Y CA -2.107 56.075 58.100 0.138 0.000 1.070 74 Y CB -0.224 38.276 38.460 0.068 0.000 1.294 74 Y HN -0.398 nan 8.280 nan 0.000 0.475 75 D N 2.690 123.288 120.400 0.331 0.000 2.383 75 D HA -0.002 4.633 4.640 -0.007 0.000 0.245 75 D C 0.837 177.242 176.300 0.174 0.000 1.263 75 D CA -0.555 53.536 54.000 0.151 0.000 0.936 75 D CB 0.052 40.888 40.800 0.059 0.000 1.053 75 D HN 0.776 nan 8.370 nan 0.000 0.507 76 W N 3.749 125.094 121.300 0.075 0.000 2.388 76 W HA -0.106 4.549 4.660 -0.008 0.000 0.294 76 W C 0.863 177.440 176.519 0.096 0.000 1.212 76 W CA 0.404 57.797 57.345 0.080 0.000 1.271 76 W CB -0.449 28.945 29.460 -0.111 0.000 1.126 76 W HN 0.318 nan 8.180 nan 0.000 0.535 77 E N 0.958 120.680 120.200 -0.796 0.000 2.051 77 E HA -0.116 4.229 4.350 -0.007 0.000 0.192 77 E C 2.710 179.173 176.600 -0.229 0.000 0.991 77 E CA 1.605 57.572 56.400 -0.721 0.000 0.799 77 E CB -0.728 28.436 29.700 -0.894 0.000 0.748 77 E HN 0.398 nan 8.360 nan 0.000 0.449 78 G N 1.349 110.039 108.800 -0.183 0.000 2.446 78 G HA2 -0.278 3.677 3.960 -0.007 0.000 0.217 78 G HA3 -0.278 3.677 3.960 -0.007 0.000 0.217 78 G C 1.730 176.590 174.900 -0.066 0.000 1.168 78 G CA 0.966 46.015 45.100 -0.085 0.000 0.771 78 G HN 0.352 nan 8.290 nan 0.000 0.551 79 A N -0.311 122.443 122.820 -0.110 0.000 1.933 79 A HA 0.063 4.379 4.320 -0.007 0.000 0.218 79 A C 2.019 179.422 177.584 -0.301 0.000 1.175 79 A CA 1.501 53.372 52.037 -0.276 0.000 0.628 79 A CB -0.382 18.349 19.000 -0.448 0.000 0.814 79 A HN 0.446 nan 8.150 nan 0.000 0.444 80 Y N 0.095 120.531 120.300 0.227 0.000 2.481 80 Y HA 0.143 4.689 4.550 -0.007 0.000 0.247 80 Y C 1.982 177.976 175.900 0.157 0.000 1.151 80 Y CA -0.150 58.085 58.100 0.225 0.000 1.238 80 Y CB -0.342 38.320 38.460 0.336 0.000 1.179 80 Y HN 0.663 nan 8.280 nan 0.000 0.524 81 E N 0.860 121.169 120.200 0.183 0.000 2.097 81 E HA -0.296 4.049 4.350 -0.007 0.000 0.196 81 E C 1.775 178.445 176.600 0.115 0.000 1.000 81 E CA 1.830 58.302 56.400 0.120 0.000 0.804 81 E CB -0.313 29.411 29.700 0.039 0.000 0.740 81 E HN 0.601 nan 8.360 nan 0.000 0.454 82 E N 1.176 121.440 120.200 0.107 0.000 2.047 82 E HA -0.258 4.088 4.350 -0.007 0.000 0.191 82 E C 2.232 178.896 176.600 0.107 0.000 0.987 82 E CA 1.242 57.694 56.400 0.088 0.000 0.799 82 E CB -0.006 29.738 29.700 0.072 0.000 0.752 82 E HN 0.435 nan 8.360 nan 0.000 0.449 83 E N 0.319 120.611 120.200 0.154 0.000 2.077 83 E HA -0.184 4.162 4.350 -0.007 0.000 0.193 83 E C 2.230 178.910 176.600 0.134 0.000 0.989 83 E CA 0.953 57.445 56.400 0.154 0.000 0.800 83 E CB -0.051 29.778 29.700 0.214 0.000 0.746 83 E HN 0.319 nan 8.360 nan 0.000 0.452 84 L N 0.265 121.588 121.223 0.167 0.000 2.141 84 L HA -0.096 4.240 4.340 -0.007 0.000 0.209 84 L C 2.613 179.540 176.870 0.095 0.000 1.094 84 L CA 0.852 55.774 54.840 0.137 0.000 0.763 84 L CB -0.382 41.790 42.059 0.189 0.000 0.908 84 L HN 0.229 nan 8.230 nan 0.000 0.437 85 A N 0.279 123.152 122.820 0.088 0.000 1.898 85 A HA -0.235 4.081 4.320 -0.007 0.000 0.216 85 A C 2.427 180.037 177.584 0.044 0.000 1.181 85 A CA 1.729 53.802 52.037 0.059 0.000 0.620 85 A CB -0.504 18.527 19.000 0.051 0.000 0.819 85 A HN 0.360 nan 8.150 nan 0.000 0.442 86 R N -0.354 120.175 120.500 0.048 0.000 2.075 86 R HA -0.011 4.325 4.340 -0.007 0.000 0.232 86 R C 1.894 178.212 176.300 0.029 0.000 1.126 86 R CA 1.401 57.520 56.100 0.032 0.000 0.963 86 R CB -0.407 29.918 30.300 0.041 0.000 0.858 86 R HN 0.479 nan 8.270 nan 0.000 0.435 87 L N -0.165 121.087 121.223 0.049 0.000 2.083 87 L HA -0.039 4.296 4.340 -0.007 0.000 0.209 87 L C 2.589 179.485 176.870 0.044 0.000 1.083 87 L CA 1.408 56.279 54.840 0.051 0.000 0.752 87 L CB -0.643 41.451 42.059 0.059 0.000 0.899 87 L HN 0.451 nan 8.230 nan 0.000 0.433 88 G N -0.485 108.340 108.800 0.042 0.000 2.418 88 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.217 88 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.217 88 G C 1.789 176.697 174.900 0.014 0.000 1.158 88 G CA 0.780 45.902 45.100 0.036 0.000 0.771 88 G HN 0.455 nan 8.290 nan 0.000 0.545 89 A N 0.505 123.323 122.820 -0.003 0.000 1.883 89 A HA 0.008 4.324 4.320 -0.007 0.000 0.217 89 A C 2.363 179.886 177.584 -0.102 0.000 1.186 89 A CA 1.535 53.549 52.037 -0.039 0.000 0.624 89 A CB -0.480 18.497 19.000 -0.037 0.000 0.822 89 A HN 0.300 nan 8.150 nan 0.000 0.444 90 L N -0.402 120.755 121.223 -0.111 0.000 2.012 90 L HA -0.153 4.183 4.340 -0.007 0.000 0.210 90 L C 3.008 179.774 176.870 -0.173 0.000 1.073 90 L CA 2.018 56.708 54.840 -0.251 0.000 0.748 90 L CB -1.440 40.575 42.059 -0.074 0.000 0.891 90 L HN 0.431 nan 8.230 nan 0.000 0.431 91 A N -0.739 122.106 122.820 0.042 0.000 1.883 91 A HA -0.249 4.067 4.320 -0.007 0.000 0.217 91 A C 2.449 180.083 177.584 0.083 0.000 1.186 91 A CA 1.841 53.958 52.037 0.133 0.000 0.624 91 A CB -0.479 18.587 19.000 0.109 0.000 0.822 91 A HN 0.406 nan 8.150 nan 0.000 0.444 92 R N -0.720 119.791 120.500 0.017 0.000 2.073 92 R HA -0.068 4.268 4.340 -0.007 0.000 0.234 92 R C 2.517 178.804 176.300 -0.022 0.000 1.134 92 R CA 1.200 57.306 56.100 0.010 0.000 0.952 92 R CB -0.510 29.791 30.300 0.001 0.000 0.850 92 R HN 0.516 nan 8.270 nan 0.000 0.433 93 A N 0.744 123.488 122.820 -0.127 0.000 1.940 93 A HA -0.144 4.172 4.320 -0.007 0.000 0.219 93 A C 1.491 179.005 177.584 -0.116 0.000 1.176 93 A CA 1.255 53.171 52.037 -0.201 0.000 0.631 93 A CB -0.456 18.311 19.000 -0.387 0.000 0.814 93 A HN 0.215 nan 8.150 nan 0.000 0.446 94 F N 0.107 120.072 119.950 0.024 0.000 2.804 94 F HA 0.308 4.830 4.527 -0.008 0.000 0.303 94 F C 1.864 177.682 175.800 0.031 0.000 1.154 94 F CA -0.327 57.690 58.000 0.027 0.000 1.401 94 F CB -0.977 38.044 39.000 0.034 0.000 1.106 94 F HN 0.314 nan 8.300 nan 0.000 0.568 95 G N 0.964 109.869 108.800 0.176 0.000 2.379 95 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.297 95 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.297 95 G C 0.204 175.181 174.900 0.128 0.000 1.004 95 G CA -0.019 45.153 45.100 0.121 0.000 0.921 95 G HN 0.320 nan 8.290 nan 0.000 0.511 96 Q N -0.702 119.192 119.800 0.156 0.000 2.259 96 Q HA 0.440 4.775 4.340 -0.007 0.000 0.249 96 Q C 0.415 176.477 176.000 0.103 0.000 0.914 96 Q CA -0.502 55.383 55.803 0.138 0.000 0.904 96 Q CB 1.682 30.517 28.738 0.161 0.000 1.213 96 Q HN 0.562 nan 8.270 nan 0.000 0.428 97 R N 2.738 123.289 120.500 0.086 0.000 2.338 97 R HA 0.500 4.835 4.340 -0.007 0.000 0.317 97 R C -0.898 175.438 176.300 0.059 0.000 0.968 97 R CA -0.357 55.782 56.100 0.065 0.000 0.849 97 R CB 0.606 30.932 30.300 0.044 0.000 1.128 97 R HN 0.565 nan 8.270 nan 0.000 0.448 98 L N 3.213 124.465 121.223 0.049 0.000 2.334 98 L HA 0.552 4.887 4.340 -0.007 0.000 0.275 98 L C -0.106 176.749 176.870 -0.025 0.000 1.036 98 L CA -0.655 54.197 54.840 0.021 0.000 0.807 98 L CB 1.900 43.973 42.059 0.023 0.000 1.231 98 L HN 0.820 nan 8.230 nan 0.000 0.438 99 S N 1.761 117.413 115.700 -0.080 0.000 2.651 99 S HA 0.851 5.316 4.470 -0.007 0.000 0.279 99 S C -0.895 173.615 174.600 -0.149 0.000 1.148 99 S CA -1.014 57.133 58.200 -0.087 0.000 0.837 99 S CB 2.314 65.493 63.200 -0.035 0.000 1.138 99 S HN 0.533 nan 8.310 nan 0.000 0.478 100 M N 1.779 121.303 119.600 -0.126 0.000 2.550 100 M HA 0.461 4.936 4.480 -0.007 0.000 0.292 100 M C -1.663 174.611 176.300 -0.043 0.000 1.221 100 M CA -0.470 54.752 55.300 -0.129 0.000 0.873 100 M CB 2.465 34.947 32.600 -0.195 0.000 1.727 100 M HN 0.905 nan 8.290 nan 0.000 0.459 101 H N 2.000 120.991 119.070 -0.131 0.000 2.917 101 H HA 0.484 5.036 4.556 -0.008 0.000 0.279 101 H C -2.870 172.384 175.328 -0.125 0.000 1.211 101 H CA -2.064 53.927 56.048 -0.094 0.000 1.534 101 H CB 1.048 30.768 29.762 -0.070 0.000 1.581 101 H HN 0.270 nan 8.280 nan 0.000 0.510 102 P HA 0.089 nan 4.420 nan 0.000 0.269 102 P C 0.572 177.836 177.300 -0.059 0.000 1.217 102 P CA 0.016 63.097 63.100 -0.032 0.000 0.783 102 P CB 0.680 32.326 31.700 -0.090 0.000 0.898 103 G N 1.038 109.769 108.800 -0.115 0.000 2.670 103 G HA2 -0.102 3.854 3.960 -0.007 0.000 0.233 103 G HA3 -0.102 3.854 3.960 -0.007 0.000 0.233 103 G C 0.989 175.818 174.900 -0.119 0.000 1.251 103 G CA 0.019 45.103 45.100 -0.026 0.000 0.849 103 G HN 0.681 nan 8.290 nan 0.000 0.588 104 Q N 0.331 120.153 119.800 0.037 0.000 2.173 104 Q HA -0.316 4.019 4.340 -0.007 0.000 0.208 104 Q C 1.919 177.974 176.000 0.093 0.000 0.989 104 Q CA 2.482 58.330 55.803 0.074 0.000 0.872 104 Q CB -0.657 28.157 28.738 0.127 0.000 0.909 104 Q HN 0.907 nan 8.270 nan 0.000 0.420 105 Y N -0.417 119.930 120.300 0.078 0.000 2.561 105 Y HA 0.344 4.890 4.550 -0.007 0.000 0.291 105 Y C 0.210 176.176 175.900 0.109 0.000 1.141 105 Y CA -0.437 57.722 58.100 0.098 0.000 1.303 105 Y CB -0.010 38.500 38.460 0.083 0.000 1.015 105 Y HN -0.109 nan 8.280 nan 0.000 0.547 106 V N 3.273 122.737 119.914 -0.750 0.000 2.446 106 V HA 0.015 4.130 4.120 -0.007 0.000 0.276 106 V C -0.535 175.512 176.094 -0.079 0.000 1.030 106 V CA 0.285 62.330 62.300 -0.425 0.000 1.033 106 V CB -0.003 31.575 31.823 -0.409 0.000 0.993 106 V HN 0.502 nan 8.190 nan 0.000 0.477 107 N N 5.646 124.363 118.700 0.029 0.000 2.722 107 N HA 0.349 5.084 4.740 -0.007 0.000 0.242 107 N C -2.258 173.334 175.510 0.137 0.000 1.398 107 N CA -0.857 52.284 53.050 0.150 0.000 0.755 107 N CB 1.869 40.481 38.487 0.208 0.000 1.268 107 N HN 0.267 nan 8.380 nan 0.000 0.522 108 P HA 0.004 nan 4.420 nan 0.000 0.222 108 P C 1.094 178.424 177.300 0.050 0.000 1.147 108 P CA 0.807 63.895 63.100 -0.020 0.000 0.790 108 P CB 0.283 31.821 31.700 -0.269 0.000 0.780 109 G N -0.922 108.026 108.800 0.247 0.000 3.233 109 G HA2 0.015 3.970 3.960 -0.007 0.000 0.227 109 G HA3 0.015 3.970 3.960 -0.007 0.000 0.227 109 G C 0.347 175.348 174.900 0.167 0.000 1.175 109 G CA -0.001 45.252 45.100 0.255 0.000 0.781 109 G HN 0.269 nan 8.290 nan 0.000 0.542 110 S N 0.883 116.646 115.700 0.105 0.000 2.560 110 S HA 0.228 4.693 4.470 -0.007 0.000 0.284 110 S C -0.915 173.567 174.600 -0.197 0.000 1.327 110 S CA -0.901 57.242 58.200 -0.095 0.000 1.055 110 S CB 1.414 64.613 63.200 -0.002 0.000 0.868 110 S HN 0.045 nan 8.310 nan 0.000 0.506 111 P HA 0.104 nan 4.420 nan 0.000 0.242 111 P C -0.380 176.834 177.300 -0.144 0.000 1.197 111 P CA 0.466 63.419 63.100 -0.244 0.000 0.765 111 P CB -0.053 31.462 31.700 -0.307 0.000 0.936 112 D N 0.253 120.577 120.400 -0.127 0.000 2.392 112 D HA 0.124 4.759 4.640 -0.007 0.000 0.228 112 D C -1.476 174.810 176.300 -0.024 0.000 1.074 112 D CA -2.725 51.241 54.000 -0.057 0.000 0.838 112 D CB 1.457 42.236 40.800 -0.035 0.000 1.067 112 D HN -0.110 nan 8.370 nan 0.000 0.511 113 P HA -0.183 nan 4.420 nan 0.000 0.217 113 P C 0.801 178.104 177.300 0.007 0.000 1.151 113 P CA 1.201 64.298 63.100 -0.006 0.000 0.849 113 P CB 0.532 32.229 31.700 -0.006 0.000 0.787 114 E N -0.556 119.653 120.200 0.014 0.000 2.107 114 E HA -0.074 4.271 4.350 -0.007 0.000 0.191 114 E C 2.120 178.748 176.600 0.047 0.000 0.982 114 E CA 0.740 57.156 56.400 0.027 0.000 0.809 114 E CB -0.408 29.309 29.700 0.029 0.000 0.756 114 E HN 0.045 nan 8.360 nan 0.000 0.459 115 V N 0.948 120.895 119.914 0.054 0.000 2.295 115 V HA -0.236 3.880 4.120 -0.007 0.000 0.246 115 V C 2.346 178.482 176.094 0.070 0.000 1.049 115 V CA 1.324 63.676 62.300 0.087 0.000 1.024 115 V CB -0.401 31.480 31.823 0.097 0.000 0.648 115 V HN 0.132 nan 8.190 nan 0.000 0.447 116 V N 0.146 120.083 119.914 0.038 0.000 2.287 116 V HA -0.333 3.783 4.120 -0.007 0.000 0.248 116 V C 2.475 178.579 176.094 0.018 0.000 1.053 116 V CA 2.471 64.783 62.300 0.020 0.000 1.027 116 V CB -0.682 31.140 31.823 -0.000 0.000 0.646 116 V HN 0.702 nan 8.190 nan 0.000 0.447 117 E N 0.237 120.449 120.200 0.020 0.000 2.058 117 E HA -0.257 4.089 4.350 -0.007 0.000 0.194 117 E C 2.489 179.109 176.600 0.034 0.000 0.997 117 E CA 1.459 57.870 56.400 0.018 0.000 0.801 117 E CB -0.080 29.627 29.700 0.012 0.000 0.746 117 E HN 0.523 nan 8.360 nan 0.000 0.450 118 R N 0.116 120.652 120.500 0.059 0.000 2.073 118 R HA -0.087 4.249 4.340 -0.007 0.000 0.234 118 R C 2.695 179.055 176.300 0.100 0.000 1.134 118 R CA 1.584 57.742 56.100 0.097 0.000 0.952 118 R CB -0.238 30.158 30.300 0.161 0.000 0.850 118 R HN 0.120 nan 8.270 nan 0.000 0.433 119 S N 1.343 117.086 115.700 0.072 0.000 2.359 119 S HA -0.118 4.348 4.470 -0.007 0.000 0.224 119 S C 2.025 176.626 174.600 0.002 0.000 1.035 119 S CA 1.166 59.375 58.200 0.016 0.000 1.018 119 S CB -0.255 62.944 63.200 -0.000 0.000 0.876 119 S HN 0.214 nan 8.310 nan 0.000 0.448 120 L N 1.124 122.348 121.223 0.001 0.000 2.093 120 L HA -0.099 4.237 4.340 -0.007 0.000 0.208 120 L C 2.812 179.699 176.870 0.029 0.000 1.085 120 L CA 1.065 55.900 54.840 -0.007 0.000 0.755 120 L CB -0.744 41.304 42.059 -0.018 0.000 0.904 120 L HN 0.326 nan 8.230 nan 0.000 0.435 121 A N 0.104 122.953 122.820 0.049 0.000 1.902 121 A HA -0.266 4.050 4.320 -0.007 0.000 0.217 121 A C 2.206 179.865 177.584 0.126 0.000 1.181 121 A CA 1.984 54.069 52.037 0.080 0.000 0.623 121 A CB -0.470 18.571 19.000 0.068 0.000 0.818 121 A HN 0.390 nan 8.150 nan 0.000 0.443 122 E N 0.147 120.420 120.200 0.122 0.000 2.077 122 E HA -0.129 4.216 4.350 -0.007 0.000 0.193 122 E C 1.832 178.505 176.600 0.122 0.000 0.989 122 E CA 1.273 57.774 56.400 0.169 0.000 0.800 122 E CB -0.385 29.388 29.700 0.122 0.000 0.746 122 E HN 0.605 nan 8.360 nan 0.000 0.452 123 L N -0.099 121.146 121.223 0.038 0.000 2.046 123 L HA -0.138 4.198 4.340 -0.007 0.000 0.208 123 L C 2.679 179.559 176.870 0.018 0.000 1.077 123 L CA 1.404 56.241 54.840 -0.006 0.000 0.747 123 L CB -0.365 41.674 42.059 -0.033 0.000 0.896 123 L HN 0.083 nan 8.230 nan 0.000 0.432 124 R N -0.991 119.548 120.500 0.065 0.000 2.081 124 R HA -0.215 4.121 4.340 -0.007 0.000 0.235 124 R C 2.353 178.746 176.300 0.156 0.000 1.131 124 R CA 1.785 57.942 56.100 0.095 0.000 0.960 124 R CB -0.583 29.776 30.300 0.098 0.000 0.856 124 R HN 0.326 nan 8.270 nan 0.000 0.436 125 Y N 1.615 121.962 120.300 0.079 0.000 2.114 125 Y HA -0.201 4.345 4.550 -0.007 0.000 0.284 125 Y C 2.196 178.114 175.900 0.031 0.000 1.143 125 Y CA 1.607 59.772 58.100 0.109 0.000 1.135 125 Y CB -0.589 37.855 38.460 -0.026 0.000 0.980 125 Y HN -0.112 nan 8.280 nan 0.000 0.499 126 S N 1.038 116.428 115.700 -0.516 0.000 2.365 126 S HA -0.257 4.209 4.470 -0.007 0.000 0.225 126 S C 2.307 176.683 174.600 -0.375 0.000 1.039 126 S CA 1.508 59.333 58.200 -0.627 0.000 1.033 126 S CB -1.063 61.907 63.200 -0.382 0.000 0.887 126 S HN 0.695 nan 8.310 nan 0.000 0.447 127 A N 1.690 124.405 122.820 -0.176 0.000 1.930 127 A HA -0.051 4.265 4.320 -0.007 0.000 0.217 127 A C 2.094 179.646 177.584 -0.054 0.000 1.175 127 A CA 1.666 53.645 52.037 -0.097 0.000 0.627 127 A CB -0.494 18.586 19.000 0.134 0.000 0.815 127 A HN 0.324 nan 8.150 nan 0.000 0.443 128 R N -0.380 120.147 120.500 0.045 0.000 2.096 128 R HA -0.069 4.266 4.340 -0.007 0.000 0.235 128 R C 1.823 178.212 176.300 0.150 0.000 1.127 128 R CA 1.568 57.750 56.100 0.137 0.000 0.968 128 R CB -0.995 29.457 30.300 0.254 0.000 0.861 128 R HN 0.406 nan 8.270 nan 0.000 0.440 129 L N 0.181 121.460 121.223 0.094 0.000 2.017 129 L HA -0.063 4.273 4.340 -0.007 0.000 0.208 129 L C 2.020 178.834 176.870 -0.094 0.000 1.073 129 L CA 1.723 56.583 54.840 0.033 0.000 0.745 129 L CB -0.521 41.366 42.059 -0.287 0.000 0.894 129 L HN 0.276 nan 8.230 nan 0.000 0.432 130 L N -1.459 119.590 121.223 -0.289 0.000 2.083 130 L HA -0.219 4.117 4.340 -0.007 0.000 0.209 130 L C 2.468 179.200 176.870 -0.229 0.000 1.083 130 L CA 1.315 55.912 54.840 -0.406 0.000 0.752 130 L CB -0.654 40.826 42.059 -0.965 0.000 0.899 130 L HN 0.232 nan 8.230 nan 0.000 0.433 131 S N -0.041 115.597 115.700 -0.104 0.000 2.368 131 S HA -0.102 4.363 4.470 -0.007 0.000 0.224 131 S C 1.952 176.597 174.600 0.073 0.000 1.029 131 S CA 1.073 59.337 58.200 0.106 0.000 0.988 131 S CB -0.216 63.081 63.200 0.163 0.000 0.838 131 S HN 0.303 nan 8.310 nan 0.000 0.462 132 L N 0.839 122.103 121.223 0.068 0.000 2.141 132 L HA -0.019 4.317 4.340 -0.007 0.000 0.209 132 L C 1.802 178.717 176.870 0.075 0.000 1.094 132 L CA 0.868 55.758 54.840 0.083 0.000 0.763 132 L CB -0.412 41.730 42.059 0.139 0.000 0.908 132 L HN 0.290 nan 8.230 nan 0.000 0.437 133 L N -0.289 120.965 121.223 0.051 0.000 2.552 133 L HA 0.075 4.411 4.340 -0.007 0.000 0.227 133 L C 1.350 178.245 176.870 0.042 0.000 1.146 133 L CA 0.406 55.270 54.840 0.041 0.000 0.858 133 L CB -0.585 41.482 42.059 0.014 0.000 0.969 133 L HN 0.427 nan 8.230 nan 0.000 0.451 134 G N 0.870 109.701 108.800 0.053 0.000 2.323 134 G HA2 -0.296 3.660 3.960 -0.007 0.000 0.292 134 G HA3 -0.296 3.660 3.960 -0.007 0.000 0.292 134 G C 0.392 175.337 174.900 0.074 0.000 1.040 134 G CA 0.228 45.369 45.100 0.067 0.000 0.942 134 G HN 0.491 nan 8.290 nan 0.000 0.506 135 A N -0.362 122.503 122.820 0.075 0.000 3.037 135 A HA 0.639 4.954 4.320 -0.007 0.000 0.272 135 A C 1.285 178.983 177.584 0.190 0.000 1.723 135 A CA 0.909 52.996 52.037 0.083 0.000 1.413 135 A CB 0.047 19.042 19.000 -0.007 0.000 1.112 135 A HN 0.493 nan 8.150 nan 0.000 0.606 136 E N 1.377 121.670 120.200 0.155 0.000 2.085 136 E HA -0.196 4.150 4.350 -0.007 0.000 0.194 136 E C 0.868 177.560 176.600 0.154 0.000 0.994 136 E CA 1.943 58.435 56.400 0.152 0.000 0.801 136 E CB 0.071 29.820 29.700 0.083 0.000 0.743 136 E HN 0.814 nan 8.360 nan 0.000 0.453 137 D N -1.036 119.444 120.400 0.133 0.000 2.370 137 D HA 0.117 4.752 4.640 -0.007 0.000 0.230 137 D C 0.554 176.956 176.300 0.170 0.000 1.143 137 D CA 0.041 54.122 54.000 0.136 0.000 0.834 137 D CB -0.486 40.369 40.800 0.092 0.000 0.944 137 D HN 0.100 nan 8.370 nan 0.000 0.504 138 G N -0.276 108.655 108.800 0.218 0.000 2.527 138 G HA2 0.434 4.390 3.960 -0.007 0.000 0.248 138 G HA3 0.434 4.390 3.960 -0.007 0.000 0.248 138 G C -0.464 174.580 174.900 0.241 0.000 1.231 138 G CA -0.355 44.844 45.100 0.164 0.000 0.838 138 G HN 0.136 nan 8.290 nan 0.000 0.570 139 V N 2.116 122.108 119.914 0.130 0.000 2.709 139 V HA 0.383 4.499 4.120 -0.007 0.000 0.308 139 V C -0.712 175.413 176.094 0.052 0.000 1.062 139 V CA -0.805 61.589 62.300 0.156 0.000 0.901 139 V CB 1.792 33.741 31.823 0.210 0.000 1.003 139 V HN 0.668 nan 8.190 nan 0.000 0.425 140 L N 6.434 127.690 121.223 0.056 0.000 2.295 140 L HA 0.630 4.966 4.340 -0.007 0.000 0.281 140 L C -0.427 176.413 176.870 -0.050 0.000 1.018 140 L CA 0.013 54.839 54.840 -0.025 0.000 0.841 140 L CB 1.341 43.392 42.059 -0.013 0.000 1.218 140 L HN 0.457 nan 8.230 nan 0.000 0.424 141 V N 5.862 125.700 119.914 -0.128 0.000 2.465 141 V HA 0.488 4.604 4.120 -0.007 0.000 0.279 141 V C -0.204 175.691 176.094 -0.331 0.000 1.045 141 V CA -0.506 61.649 62.300 -0.242 0.000 0.938 141 V CB 1.366 32.978 31.823 -0.352 0.000 0.986 141 V HN 0.638 nan 8.190 nan 0.000 0.467 142 L N 3.937 125.068 121.223 -0.154 0.000 2.431 142 L HA 0.633 4.969 4.340 -0.007 0.000 0.266 142 L C -0.304 176.633 176.870 0.113 0.000 0.978 142 L CA -0.323 54.502 54.840 -0.024 0.000 0.822 142 L CB 1.868 43.976 42.059 0.081 0.000 1.310 142 L HN 0.620 nan 8.230 nan 0.000 0.409 143 H N 3.276 122.386 119.070 0.068 0.000 2.671 143 H HA 0.226 4.777 4.556 -0.008 0.000 0.372 143 H C 0.638 175.864 175.328 -0.170 0.000 1.227 143 H CA -0.269 55.784 56.048 0.008 0.000 1.426 143 H CB 0.965 30.779 29.762 0.086 0.000 1.480 143 H HN 0.521 nan 8.280 nan 0.000 0.611 144 L N 0.785 121.776 121.223 -0.387 0.000 2.313 144 L HA 0.100 4.436 4.340 -0.007 0.000 0.214 144 L C 1.365 177.927 176.870 -0.512 0.000 1.119 144 L CA 1.574 55.763 54.840 -1.085 0.000 0.809 144 L CB -0.740 40.060 42.059 -2.098 0.000 0.933 144 L HN 1.043 nan 8.230 nan 0.000 0.449 145 G N -1.619 107.178 108.800 -0.005 0.000 2.782 145 G HA2 -0.064 3.891 3.960 -0.007 0.000 0.228 145 G HA3 -0.064 3.891 3.960 -0.007 0.000 0.228 145 G C 0.420 175.493 174.900 0.288 0.000 1.372 145 G CA -0.696 44.522 45.100 0.197 0.000 0.862 145 G HN 0.590 nan 8.290 nan 0.000 0.547 146 G N -1.000 107.853 108.800 0.088 0.000 2.707 146 G HA2 0.498 4.454 3.960 -0.007 0.000 0.231 146 G HA3 0.498 4.454 3.960 -0.007 0.000 0.231 146 G C 1.282 176.064 174.900 -0.197 0.000 1.246 146 G CA 1.381 46.278 45.100 -0.338 0.000 0.852 146 G HN 2.142 nan 8.290 nan 0.000 0.584 147 A N 0.469 123.084 122.820 -0.342 0.000 1.942 147 A HA 0.376 4.692 4.320 -0.007 0.000 0.209 147 A C 0.857 178.484 177.584 0.071 0.000 1.214 147 A CA 0.976 52.966 52.037 -0.079 0.000 0.686 147 A CB -0.264 18.622 19.000 -0.191 0.000 0.871 147 A HN 1.302 nan 8.150 nan 0.000 0.460 148 Y N -1.131 119.196 120.300 0.045 0.000 3.389 148 Y HA -0.118 4.428 4.550 -0.007 0.000 0.213 148 Y C 1.476 177.390 175.900 0.024 0.000 1.272 148 Y CA 0.650 58.774 58.100 0.040 0.000 1.444 148 Y CB -2.145 36.350 38.460 0.059 0.000 1.445 148 Y HN 1.396 nan 8.280 nan 0.000 0.583 149 G N -0.395 108.452 108.800 0.079 0.000 2.536 149 G HA2 -0.373 3.583 3.960 -0.007 0.000 0.277 149 G HA3 -0.373 3.583 3.960 -0.007 0.000 0.277 149 G C 0.139 175.074 174.900 0.058 0.000 1.155 149 G CA 0.115 45.244 45.100 0.048 0.000 0.960 149 G HN 0.672 nan 8.290 nan 0.000 0.544 150 E N 0.706 120.950 120.200 0.073 0.000 1.745 150 E HA -0.259 4.087 4.350 -0.007 0.000 0.166 150 E C 1.338 178.013 176.600 0.126 0.000 1.247 150 E CA 1.208 57.667 56.400 0.097 0.000 0.566 150 E CB -0.441 29.333 29.700 0.123 0.000 1.034 150 E HN 0.646 nan 8.360 nan 0.000 0.278 151 K N -0.004 120.441 120.400 0.076 0.000 2.211 151 K HA -0.026 4.289 4.320 -0.007 0.000 0.201 151 K C 2.058 178.776 176.600 0.198 0.000 1.052 151 K CA 0.909 57.248 56.287 0.087 0.000 0.973 151 K CB 0.047 32.481 32.500 -0.109 0.000 0.766 151 K HN 0.297 nan 8.250 nan 0.000 0.466 152 G N 1.301 110.181 108.800 0.133 0.000 2.402 152 G HA2 -0.200 3.755 3.960 -0.007 0.000 0.216 152 G HA3 -0.200 3.755 3.960 -0.007 0.000 0.216 152 G C 1.350 176.334 174.900 0.140 0.000 1.162 152 G CA 0.440 45.624 45.100 0.140 0.000 0.777 152 G HN 0.205 nan 8.290 nan 0.000 0.539 153 K N 0.436 120.911 120.400 0.124 0.000 2.148 153 K HA 0.092 4.408 4.320 -0.007 0.000 0.204 153 K C 2.908 179.596 176.600 0.147 0.000 1.050 153 K CA 0.769 57.124 56.287 0.113 0.000 0.942 153 K CB -0.117 32.436 32.500 0.088 0.000 0.724 153 K HN 0.268 nan 8.250 nan 0.000 0.446 154 A N 1.572 124.520 122.820 0.213 0.000 1.877 154 A HA -0.159 4.157 4.320 -0.007 0.000 0.216 154 A C 2.101 179.825 177.584 0.233 0.000 1.186 154 A CA 1.149 53.353 52.037 0.279 0.000 0.620 154 A CB -0.572 18.682 19.000 0.423 0.000 0.822 154 A HN 0.304 nan 8.150 nan 0.000 0.443 155 L N -0.886 120.468 121.223 0.218 0.000 2.093 155 L HA -0.137 4.198 4.340 -0.007 0.000 0.208 155 L C 2.621 179.558 176.870 0.112 0.000 1.085 155 L CA 1.960 56.833 54.840 0.055 0.000 0.755 155 L CB -0.264 41.830 42.059 0.058 0.000 0.904 155 L HN 0.458 nan 8.230 nan 0.000 0.435 156 R N -0.306 120.265 120.500 0.118 0.000 2.091 156 R HA -0.195 4.141 4.340 -0.007 0.000 0.238 156 R C 2.451 178.808 176.300 0.095 0.000 1.136 156 R CA 1.758 57.915 56.100 0.094 0.000 0.959 156 R CB -0.175 30.171 30.300 0.078 0.000 0.856 156 R HN 0.295 nan 8.270 nan 0.000 0.437 157 R N -0.971 119.596 120.500 0.112 0.000 2.075 157 R HA -0.138 4.198 4.340 -0.007 0.000 0.232 157 R C 2.160 178.524 176.300 0.107 0.000 1.126 157 R CA 1.680 57.834 56.100 0.090 0.000 0.963 157 R CB -0.418 29.932 30.300 0.083 0.000 0.858 157 R HN 0.242 nan 8.270 nan 0.000 0.435 158 F N 0.876 120.818 119.950 -0.014 0.000 2.069 158 F HA -0.253 4.270 4.527 -0.008 0.000 0.298 158 F C 2.049 177.816 175.800 -0.056 0.000 1.113 158 F CA 1.489 59.462 58.000 -0.045 0.000 1.214 158 F CB -0.310 38.632 39.000 -0.096 0.000 0.978 158 F HN -0.261 nan 8.300 nan 0.000 0.474 159 V N 0.461 120.475 119.914 0.166 0.000 2.295 159 V HA -0.299 3.816 4.120 -0.007 0.000 0.246 159 V C 2.343 178.409 176.094 -0.046 0.000 1.049 159 V CA 2.320 64.645 62.300 0.041 0.000 1.024 159 V CB -0.696 31.175 31.823 0.081 0.000 0.648 159 V HN 0.373 nan 8.190 nan 0.000 0.447 160 E N 0.152 120.341 120.200 -0.017 0.000 2.058 160 E HA -0.229 4.116 4.350 -0.007 0.000 0.194 160 E C 2.038 178.600 176.600 -0.064 0.000 0.997 160 E CA 1.423 57.805 56.400 -0.030 0.000 0.801 160 E CB -0.166 29.529 29.700 -0.008 0.000 0.746 160 E HN 0.561 nan 8.360 nan 0.000 0.450 161 N N 0.146 118.792 118.700 -0.090 0.000 2.396 161 N HA -0.063 4.673 4.740 -0.007 0.000 0.180 161 N C 1.635 177.050 175.510 -0.158 0.000 1.028 161 N CA 0.673 53.657 53.050 -0.110 0.000 0.893 161 N CB 0.125 38.549 38.487 -0.105 0.000 0.967 161 N HN 0.180 nan 8.380 nan 0.000 0.440 162 L N 0.277 121.365 121.223 -0.225 0.000 2.463 162 L HA 0.156 4.491 4.340 -0.007 0.000 0.219 162 L C 2.282 179.059 176.870 -0.155 0.000 1.088 162 L CA 0.038 54.734 54.840 -0.240 0.000 0.849 162 L CB -0.001 41.815 42.059 -0.405 0.000 1.012 162 L HN 0.074 nan 8.230 nan 0.000 0.468 163 R N 0.787 121.215 120.500 -0.120 0.000 2.120 163 R HA -0.080 4.256 4.340 -0.007 0.000 0.234 163 R C 1.838 178.096 176.300 -0.070 0.000 1.123 163 R CA 1.591 57.640 56.100 -0.084 0.000 0.975 163 R CB -0.741 29.523 30.300 -0.061 0.000 0.866 163 R HN 0.167 nan 8.270 nan 0.000 0.446 164 G N 0.503 109.264 108.800 -0.064 0.000 2.920 164 G HA2 -0.059 3.897 3.960 -0.007 0.000 0.208 164 G HA3 -0.059 3.897 3.960 -0.007 0.000 0.208 164 G C -0.052 174.818 174.900 -0.051 0.000 1.159 164 G CA -0.280 44.790 45.100 -0.051 0.000 0.784 164 G HN 0.227 nan 8.290 nan 0.000 0.535 165 E N 0.813 120.975 120.200 -0.064 0.000 1.964 165 E HA 0.115 4.460 4.350 -0.007 0.000 0.264 165 E C 0.908 177.478 176.600 -0.050 0.000 1.120 165 E CA -0.214 56.154 56.400 -0.054 0.000 1.061 165 E CB 0.844 30.501 29.700 -0.071 0.000 1.190 165 E HN 0.555 nan 8.360 nan 0.000 0.459 166 E N 1.997 122.172 120.200 -0.043 0.000 2.070 166 E HA -0.271 4.074 4.350 -0.007 0.000 0.197 166 E C 1.639 178.207 176.600 -0.052 0.000 1.004 166 E CA 1.600 57.970 56.400 -0.050 0.000 0.805 166 E CB 0.249 29.923 29.700 -0.042 0.000 0.744 166 E HN 0.447 nan 8.360 nan 0.000 0.451 167 E N -0.581 119.609 120.200 -0.017 0.000 2.107 167 E HA -0.143 4.202 4.350 -0.007 0.000 0.191 167 E C 2.063 178.698 176.600 0.059 0.000 0.982 167 E CA 1.062 57.474 56.400 0.019 0.000 0.809 167 E CB 0.178 29.922 29.700 0.074 0.000 0.756 167 E HN 0.151 nan 8.360 nan 0.000 0.459 168 V N 1.367 121.308 119.914 0.045 0.000 2.343 168 V HA -0.270 3.845 4.120 -0.007 0.000 0.247 168 V C 2.388 178.489 176.094 0.013 0.000 1.051 168 V CA 1.510 63.844 62.300 0.056 0.000 1.036 168 V CB -0.410 31.407 31.823 -0.009 0.000 0.654 168 V HN 0.380 nan 8.190 nan 0.000 0.451 169 L N -0.506 120.683 121.223 -0.057 0.000 2.265 169 L HA -0.141 4.194 4.340 -0.007 0.000 0.215 169 L C 2.648 179.425 176.870 -0.155 0.000 1.117 169 L CA 1.175 55.956 54.840 -0.098 0.000 0.782 169 L CB -0.568 41.432 42.059 -0.099 0.000 0.914 169 L HN 0.266 nan 8.230 nan 0.000 0.441 170 R N -0.573 119.779 120.500 -0.247 0.000 2.152 170 R HA -0.172 4.164 4.340 -0.007 0.000 0.232 170 R C 1.307 177.253 176.300 -0.589 0.000 1.117 170 R CA 1.535 57.339 56.100 -0.494 0.000 0.981 170 R CB 0.130 29.972 30.300 -0.764 0.000 0.870 170 R HN 0.360 nan 8.270 nan 0.000 0.451 171 Y N -1.521 118.749 120.300 -0.049 0.000 2.423 171 Y HA 0.165 4.711 4.550 -0.008 0.000 0.257 171 Y C 0.083 175.946 175.900 -0.060 0.000 1.087 171 Y CA -0.840 57.236 58.100 -0.040 0.000 1.258 171 Y CB 0.235 38.673 38.460 -0.035 0.000 1.237 171 Y HN -0.072 nan 8.280 nan 0.000 0.517 172 L N 1.778 123.028 121.223 0.044 0.000 2.525 172 L HA 0.445 4.780 4.340 -0.007 0.000 0.278 172 L C 0.077 176.901 176.870 -0.077 0.000 1.218 172 L CA -0.029 54.803 54.840 -0.014 0.000 0.878 172 L CB 0.140 42.171 42.059 -0.047 0.000 1.127 172 L HN 0.142 nan 8.230 nan 0.000 0.492 173 A N 5.986 128.763 122.820 -0.073 0.000 2.475 173 A HA 0.748 5.064 4.320 -0.007 0.000 0.301 173 A C -1.285 176.258 177.584 -0.070 0.000 1.059 173 A CA -0.724 51.229 52.037 -0.140 0.000 0.710 173 A CB 1.085 20.020 19.000 -0.109 0.000 1.288 173 A HN 0.672 nan 8.150 nan 0.000 0.408 174 L N 0.970 122.152 121.223 -0.068 0.000 2.331 174 L HA 0.632 4.968 4.340 -0.007 0.000 0.275 174 L C 0.208 177.081 176.870 0.006 0.000 1.022 174 L CA -0.436 54.394 54.840 -0.018 0.000 0.812 174 L CB 1.788 43.827 42.059 -0.033 0.000 1.257 174 L HN 0.886 nan 8.230 nan 0.000 0.435 175 E N 2.503 122.739 120.200 0.060 0.000 2.238 175 E HA 0.212 4.558 4.350 -0.007 0.000 0.267 175 E C -0.915 175.765 176.600 0.133 0.000 0.887 175 E CA -0.878 55.601 56.400 0.131 0.000 0.769 175 E CB 1.467 31.317 29.700 0.249 0.000 1.187 175 E HN 0.653 nan 8.360 nan 0.000 0.416 176 N N 3.768 122.554 118.700 0.144 0.000 2.453 176 N HA -0.015 4.720 4.740 -0.007 0.000 0.253 176 N C -0.680 174.889 175.510 0.099 0.000 1.252 176 N CA 0.200 53.331 53.050 0.135 0.000 0.917 176 N CB 0.928 39.525 38.487 0.183 0.000 1.117 176 N HN 0.595 nan 8.380 nan 0.000 0.442 177 D N -0.960 119.387 120.400 -0.087 0.000 2.585 177 D HA 0.081 4.716 4.640 -0.007 0.000 0.254 177 D C 0.395 176.525 176.300 -0.283 0.000 1.067 177 D CA -0.505 53.228 54.000 -0.445 0.000 1.090 177 D CB 1.251 41.614 40.800 -0.729 0.000 1.408 177 D HN 0.665 nan 8.370 nan 0.000 0.554 178 E N -0.043 119.903 120.200 -0.422 0.000 2.481 178 E HA -0.023 4.323 4.350 -0.007 0.000 0.195 178 E C 1.064 177.591 176.600 -0.121 0.000 1.047 178 E CA 0.352 56.653 56.400 -0.166 0.000 0.867 178 E CB 0.374 30.008 29.700 -0.111 0.000 0.858 178 E HN 0.386 nan 8.360 nan 0.000 0.513 179 R N -0.645 119.763 120.500 -0.153 0.000 2.320 179 R HA 0.341 4.677 4.340 -0.007 0.000 0.193 179 R C 2.039 178.218 176.300 -0.202 0.000 0.885 179 R CA 0.082 56.095 56.100 -0.146 0.000 1.085 179 R CB 0.439 30.660 30.300 -0.131 0.000 1.253 179 R HN 0.072 nan 8.270 nan 0.000 0.636 180 L N -1.524 119.548 121.223 -0.253 0.000 2.526 180 L HA 0.246 4.582 4.340 -0.007 0.000 0.210 180 L C -0.437 176.005 176.870 -0.714 0.000 1.048 180 L CA 0.273 54.798 54.840 -0.526 0.000 0.852 180 L CB 0.520 42.212 42.059 -0.611 0.000 1.128 180 L HN 0.025 nan 8.230 nan 0.000 0.482 181 W N 1.350 122.568 121.300 -0.137 0.000 2.424 181 W HA 0.349 5.005 4.660 -0.008 0.000 0.318 181 W C -0.063 176.409 176.519 -0.079 0.000 1.016 181 W CA -0.933 56.344 57.345 -0.113 0.000 1.268 181 W CB 0.508 29.881 29.460 -0.145 0.000 1.297 181 W HN -0.025 nan 8.180 nan 0.000 0.428 182 N N 0.031 118.814 118.700 0.138 0.000 2.364 182 N HA 0.214 4.950 4.740 -0.007 0.000 0.264 182 N C 0.542 176.143 175.510 0.152 0.000 1.263 182 N CA -0.593 52.528 53.050 0.120 0.000 0.959 182 N CB 0.221 38.749 38.487 0.067 0.000 1.204 182 N HN 0.178 nan 8.380 nan 0.000 0.550 183 V N 0.206 120.220 119.914 0.167 0.000 2.343 183 V HA -0.211 3.904 4.120 -0.007 0.000 0.247 183 V C 2.162 178.319 176.094 0.105 0.000 1.051 183 V CA 1.918 64.303 62.300 0.142 0.000 1.036 183 V CB -1.074 30.837 31.823 0.147 0.000 0.654 183 V HN 0.671 nan 8.190 nan 0.000 0.451 184 E N -0.015 120.246 120.200 0.102 0.000 2.070 184 E HA -0.279 4.067 4.350 -0.007 0.000 0.197 184 E C 2.225 178.875 176.600 0.083 0.000 1.004 184 E CA 1.754 58.202 56.400 0.079 0.000 0.805 184 E CB -0.185 29.557 29.700 0.069 0.000 0.744 184 E HN 0.697 nan 8.360 nan 0.000 0.451 185 E N 0.228 120.498 120.200 0.117 0.000 2.072 185 E HA -0.149 4.197 4.350 -0.007 0.000 0.191 185 E C 2.185 178.849 176.600 0.105 0.000 0.985 185 E CA 1.023 57.522 56.400 0.164 0.000 0.801 185 E CB 0.063 29.949 29.700 0.311 0.000 0.750 185 E HN 0.061 nan 8.360 nan 0.000 0.452 186 V N 1.383 121.343 119.914 0.078 0.000 2.427 186 V HA -0.218 3.898 4.120 -0.007 0.000 0.248 186 V C 2.263 178.347 176.094 -0.017 0.000 1.051 186 V CA 1.199 63.488 62.300 -0.018 0.000 1.048 186 V CB -0.361 31.463 31.823 0.002 0.000 0.666 186 V HN 0.267 nan 8.190 nan 0.000 0.456 187 L N -0.185 121.050 121.223 0.020 0.000 2.051 187 L HA -0.297 4.039 4.340 -0.007 0.000 0.214 187 L C 2.593 179.463 176.870 -0.000 0.000 1.076 187 L CA 2.090 56.938 54.840 0.012 0.000 0.758 187 L CB -0.530 41.547 42.059 0.030 0.000 0.890 187 L HN 0.303 nan 8.230 nan 0.000 0.433 188 K N -0.430 119.976 120.400 0.011 0.000 2.057 188 K HA -0.145 4.171 4.320 -0.007 0.000 0.206 188 K C 2.137 178.733 176.600 -0.007 0.000 1.050 188 K CA 1.169 57.463 56.287 0.011 0.000 0.935 188 K CB -0.065 32.456 32.500 0.034 0.000 0.715 188 K HN 0.293 nan 8.250 nan 0.000 0.439 189 A N 0.962 123.761 122.820 -0.035 0.000 1.898 189 A HA -0.080 4.236 4.320 -0.007 0.000 0.216 189 A C 2.282 179.854 177.584 -0.020 0.000 1.181 189 A CA 1.743 53.751 52.037 -0.048 0.000 0.620 189 A CB -0.722 18.179 19.000 -0.164 0.000 0.819 189 A HN 0.429 nan 8.150 nan 0.000 0.442 190 A N -0.169 122.628 122.820 -0.040 0.000 1.877 190 A HA -0.213 4.102 4.320 -0.007 0.000 0.216 190 A C 2.024 179.575 177.584 -0.055 0.000 1.186 190 A CA 1.918 53.922 52.037 -0.055 0.000 0.620 190 A CB -0.624 18.327 19.000 -0.082 0.000 0.822 190 A HN 0.684 nan 8.150 nan 0.000 0.443 191 E N -0.096 120.080 120.200 -0.041 0.000 2.058 191 E HA -0.175 4.171 4.350 -0.007 0.000 0.194 191 E C 2.085 178.669 176.600 -0.027 0.000 0.997 191 E CA 1.279 57.658 56.400 -0.033 0.000 0.801 191 E CB -0.306 29.384 29.700 -0.018 0.000 0.746 191 E HN 0.535 nan 8.360 nan 0.000 0.450 192 A N 0.483 123.294 122.820 -0.015 0.000 1.972 192 A HA -0.125 4.190 4.320 -0.007 0.000 0.219 192 A C 2.080 179.653 177.584 -0.018 0.000 1.169 192 A CA 1.176 53.208 52.037 -0.008 0.000 0.635 192 A CB -0.347 18.657 19.000 0.008 0.000 0.810 192 A HN 0.349 nan 8.150 nan 0.000 0.446 193 L N -1.748 119.460 121.223 -0.024 0.000 2.554 193 L HA 0.248 4.584 4.340 -0.007 0.000 0.225 193 L C 1.458 178.290 176.870 -0.063 0.000 1.104 193 L CA 0.478 55.293 54.840 -0.041 0.000 0.866 193 L CB 0.076 42.116 42.059 -0.032 0.000 1.047 193 L HN 0.542 nan 8.230 nan 0.000 0.468 194 G N 1.497 110.257 108.800 -0.066 0.000 2.272 194 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.280 194 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.280 194 G C -0.025 174.803 174.900 -0.119 0.000 1.067 194 G CA 0.366 45.416 45.100 -0.083 0.000 0.902 194 G HN 0.274 nan 8.290 nan 0.000 0.500 195 V N -3.676 116.153 119.914 -0.142 0.000 3.046 195 V HA 0.992 5.108 4.120 -0.007 0.000 0.316 195 V C -2.130 173.775 176.094 -0.315 0.000 1.104 195 V CA -2.680 59.493 62.300 -0.211 0.000 1.006 195 V CB 2.099 33.820 31.823 -0.170 0.000 1.058 195 V HN 0.086 nan 8.190 nan 0.000 0.440 196 P HA 0.427 nan 4.420 nan 0.000 0.274 196 P C -0.943 176.028 177.300 -0.547 0.000 1.256 196 P CA -0.368 62.214 63.100 -0.863 0.000 0.795 196 P CB 0.722 31.169 31.700 -2.089 0.000 1.038 197 V N 1.133 120.813 119.914 -0.390 0.000 2.417 197 V HA 0.217 4.333 4.120 -0.007 0.000 0.291 197 V C 0.020 176.278 176.094 0.273 0.000 1.024 197 V CA -0.701 61.580 62.300 -0.030 0.000 0.861 197 V CB 1.821 33.667 31.823 0.039 0.000 0.985 197 V HN 0.199 nan 8.190 nan 0.000 0.436 198 V N 5.988 126.031 119.914 0.216 0.000 2.406 198 V HA 0.293 4.409 4.120 -0.007 0.000 0.272 198 V C 0.145 176.296 176.094 0.095 0.000 1.043 198 V CA -0.431 61.985 62.300 0.194 0.000 0.915 198 V CB 1.647 33.434 31.823 -0.061 0.000 0.988 198 V HN 0.623 nan 8.190 nan 0.000 0.466 199 V N 4.724 124.719 119.914 0.134 0.000 2.461 199 V HA 0.234 4.349 4.120 -0.007 0.000 0.275 199 V C 0.266 176.404 176.094 0.074 0.000 1.047 199 V CA -0.355 62.012 62.300 0.111 0.000 0.955 199 V CB 1.472 33.362 31.823 0.112 0.000 0.988 199 V HN 0.875 nan 8.190 nan 0.000 0.471 200 D N 3.744 124.201 120.400 0.095 0.000 2.317 200 D HA 0.120 4.755 4.640 -0.007 0.000 0.234 200 D C 1.325 177.682 176.300 0.095 0.000 1.112 200 D CA 0.092 54.127 54.000 0.059 0.000 0.840 200 D CB 2.096 42.845 40.800 -0.085 0.000 1.078 200 D HN 0.710 nan 8.370 nan 0.000 0.486 201 T N 1.904 116.512 114.554 0.090 0.000 2.746 201 T HA -0.218 4.128 4.350 -0.007 0.000 0.267 201 T C 1.924 176.715 174.700 0.151 0.000 1.039 201 T CA 0.647 62.824 62.100 0.128 0.000 1.142 201 T CB -0.116 68.817 68.868 0.109 0.000 0.866 201 T HN 0.347 nan 8.240 nan 0.000 0.444 202 L N 1.125 122.400 121.223 0.087 0.000 2.044 202 L HA 0.085 4.421 4.340 -0.007 0.000 0.205 202 L C 2.498 179.496 176.870 0.213 0.000 1.075 202 L CA 1.661 56.575 54.840 0.123 0.000 0.747 202 L CB -0.977 41.144 42.059 0.104 0.000 0.903 202 L HN 0.414 nan 8.230 nan 0.000 0.435 203 H N -2.272 116.892 119.070 0.157 0.000 2.387 203 H HA -0.231 4.321 4.556 -0.007 0.000 0.299 203 H C 2.116 177.502 175.328 0.097 0.000 1.099 203 H CA 1.290 57.411 56.048 0.122 0.000 1.315 203 H CB -0.071 29.771 29.762 0.134 0.000 1.380 203 H HN 0.569 nan 8.280 nan 0.000 0.513 204 H N 0.757 119.939 119.070 0.185 0.000 2.353 204 H HA -0.056 4.496 4.556 -0.007 0.000 0.300 204 H C 2.285 177.664 175.328 0.085 0.000 1.090 204 H CA 1.431 57.547 56.048 0.113 0.000 1.327 204 H CB -0.151 29.664 29.762 0.088 0.000 1.383 204 H HN 0.333 nan 8.280 nan 0.000 0.508 205 A N 0.590 123.438 122.820 0.045 0.000 1.902 205 A HA -0.109 4.207 4.320 -0.007 0.000 0.217 205 A C 2.508 180.061 177.584 -0.051 0.000 1.181 205 A CA 1.606 53.633 52.037 -0.017 0.000 0.623 205 A CB -0.863 18.178 19.000 0.069 0.000 0.818 205 A HN 0.490 nan 8.150 nan 0.000 0.443 206 L N -1.223 120.003 121.223 0.005 0.000 2.093 206 L HA -0.063 4.272 4.340 -0.007 0.000 0.208 206 L C 0.972 177.814 176.870 -0.047 0.000 1.085 206 L CA 1.207 56.047 54.840 0.001 0.000 0.755 206 L CB -0.195 41.894 42.059 0.051 0.000 0.904 206 L HN 0.468 nan 8.230 nan 0.000 0.435 207 N N -0.687 117.972 118.700 -0.069 0.000 2.750 207 N HA 0.148 4.884 4.740 -0.007 0.000 0.253 207 N C -2.066 173.352 175.510 -0.153 0.000 1.408 207 N CA -1.574 51.423 53.050 -0.089 0.000 0.780 207 N CB 0.906 39.359 38.487 -0.057 0.000 1.191 207 N HN -0.139 nan 8.380 nan 0.000 0.511 208 P HA 0.200 nan 4.420 nan 0.000 0.235 208 P C 0.915 178.147 177.300 -0.113 0.000 1.177 208 P CA 0.687 63.519 63.100 -0.447 0.000 0.785 208 P CB 0.365 31.772 31.700 -0.488 0.000 0.885 209 G N 2.556 111.318 108.800 -0.063 0.000 2.574 209 G HA2 -0.323 3.632 3.960 -0.007 0.000 0.286 209 G HA3 -0.323 3.632 3.960 -0.007 0.000 0.286 209 G C 0.517 175.417 174.900 -0.000 0.000 1.212 209 G CA 0.537 45.630 45.100 -0.013 0.000 0.979 209 G HN 0.544 nan 8.290 nan 0.000 0.557 210 R N -0.054 120.462 120.500 0.028 0.000 2.609 210 R HA 0.533 4.869 4.340 -0.007 0.000 0.326 210 R C 0.066 176.400 176.300 0.057 0.000 1.090 210 R CA -0.274 55.844 56.100 0.030 0.000 1.072 210 R CB -0.143 30.169 30.300 0.020 0.000 1.330 210 R HN 0.380 nan 8.270 nan 0.000 0.572 211 L N 1.836 123.124 121.223 0.108 0.000 2.341 211 L HA 0.553 4.888 4.340 -0.007 0.000 0.278 211 L C -2.397 174.604 176.870 0.218 0.000 1.005 211 L CA -2.696 52.230 54.840 0.142 0.000 0.818 211 L CB 2.127 44.281 42.059 0.158 0.000 1.259 211 L HN -0.065 nan 8.230 nan 0.000 0.418 212 P HA 0.043 nan 4.420 nan 0.000 0.272 212 P C 0.579 177.913 177.300 0.058 0.000 1.223 212 P CA -0.543 62.640 63.100 0.139 0.000 0.784 212 P CB 0.846 32.577 31.700 0.051 0.000 0.923 213 L N 2.666 123.915 121.223 0.044 0.000 1.997 213 L HA -0.249 4.086 4.340 -0.007 0.000 0.216 213 L C 2.099 178.841 176.870 -0.214 0.000 1.074 213 L CA 2.039 56.718 54.840 -0.268 0.000 0.763 213 L CB -1.188 40.822 42.059 -0.082 0.000 0.890 213 L HN 0.526 nan 8.230 nan 0.000 0.434 214 E N -0.995 119.133 120.200 -0.120 0.000 2.118 214 E HA -0.307 4.039 4.350 -0.007 0.000 0.195 214 E C 2.031 178.543 176.600 -0.147 0.000 0.992 214 E CA 1.501 57.820 56.400 -0.136 0.000 0.804 214 E CB -0.012 29.634 29.700 -0.090 0.000 0.741 214 E HN 0.584 nan 8.360 nan 0.000 0.458 215 E N 0.248 120.387 120.200 -0.101 0.000 2.107 215 E HA -0.076 4.270 4.350 -0.007 0.000 0.191 215 E C 1.738 178.280 176.600 -0.096 0.000 0.982 215 E CA 1.248 57.601 56.400 -0.077 0.000 0.809 215 E CB -0.305 29.378 29.700 -0.029 0.000 0.756 215 E HN 0.351 nan 8.360 nan 0.000 0.459 216 A N 0.526 123.261 122.820 -0.141 0.000 1.883 216 A HA -0.187 4.129 4.320 -0.007 0.000 0.217 216 A C 2.267 179.771 177.584 -0.133 0.000 1.186 216 A CA 1.570 53.520 52.037 -0.146 0.000 0.624 216 A CB -0.802 17.995 19.000 -0.338 0.000 0.822 216 A HN 0.325 nan 8.150 nan 0.000 0.444 217 L N -1.603 119.475 121.223 -0.242 0.000 2.093 217 L HA -0.127 4.209 4.340 -0.007 0.000 0.208 217 L C 2.850 179.452 176.870 -0.446 0.000 1.085 217 L CA 1.253 55.840 54.840 -0.422 0.000 0.755 217 L CB -0.500 41.164 42.059 -0.659 0.000 0.904 217 L HN 0.372 nan 8.230 nan 0.000 0.435 218 R N 0.097 120.428 120.500 -0.282 0.000 2.115 218 R HA -0.098 4.237 4.340 -0.007 0.000 0.230 218 R C 2.233 178.515 176.300 -0.030 0.000 1.111 218 R CA 1.102 57.105 56.100 -0.161 0.000 0.976 218 R CB -0.089 30.145 30.300 -0.111 0.000 0.870 218 R HN 0.360 nan 8.270 nan 0.000 0.445 219 L N -0.860 120.355 121.223 -0.013 0.000 2.209 219 L HA 0.010 4.346 4.340 -0.007 0.000 0.207 219 L C 2.449 179.383 176.870 0.108 0.000 1.094 219 L CA 0.761 55.626 54.840 0.043 0.000 0.790 219 L CB -0.259 41.816 42.059 0.027 0.000 0.932 219 L HN 0.176 nan 8.230 nan 0.000 0.447 220 A N -0.390 122.525 122.820 0.158 0.000 1.930 220 A HA -0.118 4.198 4.320 -0.007 0.000 0.215 220 A C 1.974 179.859 177.584 0.502 0.000 1.176 220 A CA 0.784 52.991 52.037 0.284 0.000 0.632 220 A CB -0.507 18.687 19.000 0.323 0.000 0.819 220 A HN 0.226 nan 8.150 nan 0.000 0.445 221 F N 0.573 120.632 119.950 0.180 0.000 2.126 221 F HA -0.060 4.461 4.527 -0.009 0.000 0.299 221 F C -0.507 175.446 175.800 0.255 0.000 1.096 221 F CA 1.349 59.484 58.000 0.224 0.000 1.255 221 F CB -1.798 37.253 39.000 0.085 0.000 0.997 221 F HN 0.217 nan 8.300 nan 0.000 0.479 222 P HA -0.071 nan 4.420 nan 0.000 0.234 222 P C 1.435 178.817 177.300 0.137 0.000 1.167 222 P CA 1.519 64.736 63.100 0.195 0.000 0.763 222 P CB -0.632 31.144 31.700 0.126 0.000 0.835 223 T N -5.936 108.690 114.554 0.120 0.000 3.072 223 T HA -0.085 4.261 4.350 -0.007 0.000 0.266 223 T C 0.207 174.766 174.700 -0.236 0.000 1.127 223 T CA -0.044 62.005 62.100 -0.084 0.000 1.107 223 T CB -0.710 68.049 68.868 -0.182 0.000 0.910 223 T HN -0.029 nan 8.240 nan 0.000 0.513 224 W N 1.808 123.096 121.300 -0.019 0.000 2.417 224 W HA 0.589 5.246 4.660 -0.005 0.000 0.317 224 W C 1.645 178.141 176.519 -0.038 0.000 1.121 224 W CA -1.529 55.787 57.345 -0.048 0.000 1.208 224 W CB 1.150 30.549 29.460 -0.103 0.000 1.253 224 W HN -0.082 nan 8.180 nan 0.000 0.533 225 R N 1.759 122.355 120.500 0.159 0.000 2.057 225 R HA 0.050 4.386 4.340 -0.007 0.000 0.229 225 R C 1.303 177.675 176.300 0.120 0.000 1.136 225 R CA 1.454 57.614 56.100 0.100 0.000 0.952 225 R CB -0.589 29.739 30.300 0.048 0.000 0.848 225 R HN 0.690 nan 8.270 nan 0.000 0.430 226 G N 0.267 109.167 108.800 0.168 0.000 2.531 226 G HA2 0.215 4.171 3.960 -0.007 0.000 0.253 226 G HA3 0.215 4.171 3.960 -0.007 0.000 0.253 226 G C -0.774 174.143 174.900 0.028 0.000 1.439 226 G CA -0.715 44.445 45.100 0.101 0.000 1.056 226 G HN 0.256 nan 8.290 nan 0.000 0.555 227 R N 0.805 121.248 120.500 -0.095 0.000 2.442 227 R HA 0.214 4.550 4.340 -0.007 0.000 0.291 227 R C -2.322 173.594 176.300 -0.639 0.000 1.069 227 R CA -0.974 54.963 56.100 -0.273 0.000 1.022 227 R CB 0.548 30.713 30.300 -0.225 0.000 0.976 227 R HN 0.239 nan 8.270 nan 0.000 0.443 228 P HA -0.007 nan 4.420 nan 0.000 0.269 228 P C -0.906 175.521 177.300 -1.455 0.000 1.209 228 P CA 0.189 62.173 63.100 -1.860 0.000 0.776 228 P CB 0.624 31.094 31.700 -2.051 0.000 0.876 229 K N 1.210 120.675 120.400 -1.558 0.000 2.207 229 K HA 0.649 4.964 4.320 -0.007 0.000 0.255 229 K C -1.028 175.421 176.600 -0.252 0.000 0.941 229 K CA -0.937 54.947 56.287 -0.672 0.000 0.825 229 K CB 1.961 34.172 32.500 -0.483 0.000 1.119 229 K HN 0.120 nan 8.250 nan 0.000 0.430 230 V N 2.251 122.139 119.914 -0.045 0.000 2.789 230 V HA 0.258 4.374 4.120 -0.007 0.000 0.311 230 V C -0.976 175.254 176.094 0.226 0.000 1.073 230 V CA -0.840 61.522 62.300 0.103 0.000 0.921 230 V CB 1.953 33.889 31.823 0.187 0.000 1.009 230 V HN 0.765 nan 8.190 nan 0.000 0.426 231 H N 3.938 123.041 119.070 0.055 0.000 2.504 231 H HA 0.544 5.095 4.556 -0.008 0.000 0.322 231 H C -0.951 174.366 175.328 -0.018 0.000 1.055 231 H CA -0.756 55.298 56.048 0.009 0.000 1.231 231 H CB 1.966 31.733 29.762 0.009 0.000 1.417 231 H HN 0.352 nan 8.280 nan 0.000 0.472 232 L N 3.620 124.877 121.223 0.057 0.000 2.333 232 L HA 0.701 5.036 4.340 -0.007 0.000 0.280 232 L C -1.035 175.757 176.870 -0.129 0.000 1.004 232 L CA -0.269 54.573 54.840 0.002 0.000 0.820 232 L CB 0.958 43.037 42.059 0.033 0.000 1.247 232 L HN 0.744 nan 8.230 nan 0.000 0.416 233 A N 2.965 125.699 122.820 -0.144 0.000 2.594 233 A HA 0.886 5.202 4.320 -0.007 0.000 0.291 233 A C -1.095 176.433 177.584 -0.094 0.000 1.105 233 A CA -0.590 51.295 52.037 -0.253 0.000 0.694 233 A CB 1.654 20.308 19.000 -0.577 0.000 1.291 233 A HN 0.593 nan 8.150 nan 0.000 0.410 234 S N 0.242 115.904 115.700 -0.063 0.000 2.503 234 S HA 0.497 4.962 4.470 -0.007 0.000 0.301 234 S C -0.371 174.273 174.600 0.074 0.000 1.087 234 S CA -0.374 57.838 58.200 0.021 0.000 1.042 234 S CB 1.527 64.740 63.200 0.022 0.000 1.043 234 S HN 0.770 nan 8.310 nan 0.000 0.489 235 Q N 2.512 122.366 119.800 0.090 0.000 2.289 235 Q HA 0.039 4.375 4.340 -0.007 0.000 0.273 235 Q C -0.353 175.702 176.000 0.091 0.000 1.029 235 Q CA 0.238 56.104 55.803 0.106 0.000 0.896 235 Q CB 0.397 29.188 28.738 0.089 0.000 1.182 235 Q HN 0.537 nan 8.270 nan 0.000 0.385 236 D N 5.372 125.832 120.400 0.099 0.000 2.401 236 D HA 0.026 4.661 4.640 -0.007 0.000 0.254 236 D C -1.690 174.647 176.300 0.061 0.000 1.192 236 D CA -1.508 52.541 54.000 0.083 0.000 0.885 236 D CB 1.249 42.098 40.800 0.082 0.000 1.147 236 D HN 0.476 nan 8.370 nan 0.000 0.478 237 P HA -0.053 nan 4.420 nan 0.000 0.228 237 P C 0.696 178.015 177.300 0.033 0.000 1.151 237 P CA 0.885 64.010 63.100 0.041 0.000 0.770 237 P CB 0.374 32.097 31.700 0.037 0.000 0.786 238 K N -1.233 119.188 120.400 0.033 0.000 2.360 238 K HA 0.166 4.481 4.320 -0.007 0.000 0.196 238 K C 0.786 177.400 176.600 0.023 0.000 1.049 238 K CA 0.261 56.563 56.287 0.024 0.000 1.049 238 K CB 0.757 33.269 32.500 0.020 0.000 0.881 238 K HN 0.196 nan 8.250 nan 0.000 0.542 239 K N 1.183 121.600 120.400 0.029 0.000 2.303 239 K HA 0.264 4.580 4.320 -0.007 0.000 0.233 239 K C 0.005 176.619 176.600 0.024 0.000 1.046 239 K CA -0.864 55.438 56.287 0.025 0.000 0.895 239 K CB 1.250 33.765 32.500 0.026 0.000 1.220 239 K HN 0.002 nan 8.250 nan 0.000 0.470 240 R N 0.390 120.900 120.500 0.017 0.000 2.827 240 R HA 0.129 4.465 4.340 -0.007 0.000 0.269 240 R C -2.464 173.851 176.300 0.024 0.000 1.048 240 R CA -1.152 54.957 56.100 0.015 0.000 1.173 240 R CB -0.611 29.693 30.300 0.006 0.000 1.070 240 R HN 0.154 nan 8.270 nan 0.000 0.498 241 P HA -0.002 nan 4.420 nan 0.000 0.262 241 P C 0.431 177.760 177.300 0.048 0.000 1.182 241 P CA 1.473 64.594 63.100 0.035 0.000 0.761 241 P CB 0.721 32.433 31.700 0.019 0.000 0.795 242 G N 1.977 110.831 108.800 0.090 0.000 2.225 242 G HA2 -0.218 3.737 3.960 -0.007 0.000 0.254 242 G HA3 -0.218 3.737 3.960 -0.007 0.000 0.254 242 G C 0.439 175.398 174.900 0.099 0.000 0.988 242 G CA -0.005 45.178 45.100 0.139 0.000 0.625 242 G HN 0.855 nan 8.290 nan 0.000 0.527 243 A N 0.718 123.567 122.820 0.048 0.000 2.450 243 A HA 0.586 4.902 4.320 -0.007 0.000 0.255 243 A C 0.310 177.953 177.584 0.099 0.000 1.096 243 A CA 0.041 52.075 52.037 -0.005 0.000 0.778 243 A CB -0.061 18.944 19.000 0.008 0.000 1.031 243 A HN 0.627 nan 8.150 nan 0.000 0.494 244 H N 1.150 120.248 119.070 0.046 0.000 2.683 244 H HA 0.394 4.946 4.556 -0.007 0.000 0.339 244 H C 0.924 176.274 175.328 0.036 0.000 1.081 244 H CA -0.011 56.055 56.048 0.030 0.000 1.432 244 H CB 1.023 30.785 29.762 0.000 0.000 1.462 244 H HN 0.890 nan 8.280 nan 0.000 0.557 245 A N 2.869 125.785 122.820 0.161 0.000 2.327 245 A HA -0.001 4.314 4.320 -0.007 0.000 0.255 245 A C 0.923 178.583 177.584 0.127 0.000 1.099 245 A CA -0.310 51.806 52.037 0.132 0.000 0.801 245 A CB 0.052 19.113 19.000 0.101 0.000 1.062 245 A HN 0.854 nan 8.150 nan 0.000 0.496 246 F N 0.056 120.016 119.950 0.016 0.000 2.186 246 F HA 0.006 4.529 4.527 -0.007 0.000 0.299 246 F C 1.270 177.057 175.800 -0.022 0.000 1.090 246 F CA 2.102 60.100 58.000 -0.002 0.000 1.307 246 F CB 0.098 39.093 39.000 -0.008 0.000 1.019 246 F HN 0.618 nan 8.300 nan 0.000 0.489 247 R N 0.096 120.636 120.500 0.066 0.000 2.795 247 R HA 0.481 4.817 4.340 -0.007 0.000 0.275 247 R C -1.621 174.653 176.300 -0.042 0.000 0.981 247 R CA -0.766 55.303 56.100 -0.052 0.000 0.917 247 R CB 1.816 32.153 30.300 0.062 0.000 1.202 247 R HN -0.151 nan 8.270 nan 0.000 0.469 248 V N 3.075 122.922 119.914 -0.111 0.000 2.572 248 V HA 0.098 4.214 4.120 -0.007 0.000 0.291 248 V C 0.759 176.825 176.094 -0.046 0.000 1.039 248 V CA -0.059 62.179 62.300 -0.103 0.000 1.055 248 V CB 1.132 32.832 31.823 -0.206 0.000 0.969 248 V HN 0.954 nan 8.190 nan 0.000 0.482 249 T N 2.861 117.423 114.554 0.014 0.000 2.868 249 T HA 0.209 4.555 4.350 -0.007 0.000 0.292 249 T C 1.183 175.946 174.700 0.106 0.000 1.028 249 T CA -0.419 61.714 62.100 0.055 0.000 1.059 249 T CB 0.930 69.837 68.868 0.065 0.000 0.991 249 T HN 0.655 nan 8.240 nan 0.000 0.531 250 R N 0.747 121.321 120.500 0.123 0.000 2.091 250 R HA -0.176 4.159 4.340 -0.007 0.000 0.238 250 R C 1.853 178.264 176.300 0.184 0.000 1.136 250 R CA 2.080 58.291 56.100 0.184 0.000 0.959 250 R CB -0.459 29.921 30.300 0.133 0.000 0.856 250 R HN 0.823 nan 8.270 nan 0.000 0.437 251 E N 0.747 121.022 120.200 0.124 0.000 2.070 251 E HA -0.188 4.157 4.350 -0.007 0.000 0.197 251 E C 1.733 178.408 176.600 0.125 0.000 1.004 251 E CA 1.839 58.301 56.400 0.103 0.000 0.805 251 E CB -0.238 29.508 29.700 0.076 0.000 0.744 251 E HN 0.407 nan 8.360 nan 0.000 0.451 252 D N -0.795 119.691 120.400 0.143 0.000 2.149 252 D HA -0.117 4.518 4.640 -0.007 0.000 0.201 252 D C 1.562 178.016 176.300 0.257 0.000 0.972 252 D CA 0.476 54.569 54.000 0.155 0.000 0.835 252 D CB -0.430 40.438 40.800 0.114 0.000 0.966 252 D HN 0.300 nan 8.370 nan 0.000 0.476 253 W N 1.577 122.888 121.300 0.019 0.000 2.333 253 W HA -0.207 4.452 4.660 -0.002 0.000 0.316 253 W C 1.967 178.495 176.519 0.016 0.000 1.215 253 W CA 0.578 57.934 57.345 0.018 0.000 1.278 253 W CB 0.356 29.827 29.460 0.019 0.000 1.154 253 W HN -0.104 nan 8.180 nan 0.000 0.486 254 E N 0.151 120.435 120.200 0.140 0.000 2.106 254 E HA -0.177 4.168 4.350 -0.007 0.000 0.192 254 E C 2.005 178.598 176.600 -0.013 0.000 0.984 254 E CA 1.149 57.533 56.400 -0.026 0.000 0.806 254 E CB -0.583 29.119 29.700 0.004 0.000 0.750 254 E HN 0.414 nan 8.360 nan 0.000 0.458 255 R N 0.257 120.786 120.500 0.048 0.000 2.091 255 R HA -0.152 4.184 4.340 -0.007 0.000 0.238 255 R C 2.447 178.764 176.300 0.029 0.000 1.136 255 R CA 1.069 57.193 56.100 0.040 0.000 0.959 255 R CB -0.414 29.927 30.300 0.067 0.000 0.856 255 R HN 0.103 nan 8.270 nan 0.000 0.437 256 L N 1.040 122.304 121.223 0.067 0.000 2.027 256 L HA -0.112 4.224 4.340 -0.007 0.000 0.206 256 L C 1.997 178.849 176.870 -0.030 0.000 1.074 256 L CA 1.562 56.437 54.840 0.058 0.000 0.745 256 L CB -0.393 41.773 42.059 0.179 0.000 0.898 256 L HN 0.112 nan 8.230 nan 0.000 0.433 257 L N -1.004 120.145 121.223 -0.123 0.000 2.042 257 L HA -0.224 4.112 4.340 -0.007 0.000 0.210 257 L C 2.488 179.278 176.870 -0.133 0.000 1.076 257 L CA 1.482 56.196 54.840 -0.211 0.000 0.749 257 L CB -0.807 41.016 42.059 -0.393 0.000 0.893 257 L HN 0.253 nan 8.230 nan 0.000 0.432 258 S N -0.213 115.426 115.700 -0.100 0.000 2.383 258 S HA -0.113 4.353 4.470 -0.007 0.000 0.227 258 S C 2.127 176.685 174.600 -0.071 0.000 1.026 258 S CA 1.134 59.289 58.200 -0.075 0.000 0.981 258 S CB -0.207 62.961 63.200 -0.053 0.000 0.818 258 S HN 0.500 nan 8.310 nan 0.000 0.472 259 A N 0.920 123.699 122.820 -0.070 0.000 2.066 259 A HA 0.203 4.518 4.320 -0.007 0.000 0.218 259 A C 0.856 178.356 177.584 -0.141 0.000 1.157 259 A CA 0.385 52.367 52.037 -0.092 0.000 0.670 259 A CB -0.462 18.487 19.000 -0.085 0.000 0.804 259 A HN 0.424 nan 8.150 nan 0.000 0.453 260 L N 1.042 122.191 121.223 -0.123 0.000 2.513 260 L HA 0.069 4.404 4.340 -0.007 0.000 0.272 260 L C -1.019 175.768 176.870 -0.139 0.000 1.187 260 L CA -1.088 53.666 54.840 -0.143 0.000 0.895 260 L CB 0.654 42.694 42.059 -0.031 0.000 1.147 260 L HN 0.230 nan 8.230 nan 0.000 0.483 261 P HA 0.117 nan 4.420 nan 0.000 0.240 261 P C 0.419 177.730 177.300 0.019 0.000 1.190 261 P CA 0.451 63.481 63.100 -0.116 0.000 0.781 261 P CB 0.698 32.285 31.700 -0.187 0.000 0.931 262 G N -0.547 108.321 108.800 0.113 0.000 2.430 262 G HA2 0.376 4.332 3.960 -0.007 0.000 0.300 262 G HA3 0.376 4.332 3.960 -0.007 0.000 0.300 262 G C -3.411 171.606 174.900 0.194 0.000 1.330 262 G CA -0.915 44.277 45.100 0.154 0.000 0.813 262 G HN -0.320 nan 8.290 nan 0.000 0.487 263 P HA 0.424 nan 4.420 nan 0.000 0.265 263 P C -0.195 177.093 177.300 -0.019 0.000 1.187 263 P CA 0.593 63.712 63.100 0.032 0.000 0.766 263 P CB 1.129 32.824 31.700 -0.009 0.000 0.820 264 A N 2.128 124.926 122.820 -0.037 0.000 2.587 264 A HA 0.532 4.847 4.320 -0.007 0.000 0.293 264 A C -1.382 176.137 177.584 -0.107 0.000 1.087 264 A CA -0.612 51.327 52.037 -0.163 0.000 0.692 264 A CB 1.151 20.140 19.000 -0.020 0.000 1.291 264 A HN 0.359 nan 8.150 nan 0.000 0.407 265 D N 1.089 121.375 120.400 -0.189 0.000 2.274 265 D HA 0.470 5.106 4.640 -0.007 0.000 0.239 265 D C -0.651 175.633 176.300 -0.027 0.000 1.104 265 D CA 0.178 54.124 54.000 -0.091 0.000 0.840 265 D CB 1.659 42.377 40.800 -0.136 0.000 1.100 265 D HN 0.169 nan 8.370 nan 0.000 0.477 266 V N 3.630 123.587 119.914 0.071 0.000 2.347 266 V HA 0.229 4.344 4.120 -0.007 0.000 0.280 266 V C 0.121 176.270 176.094 0.091 0.000 1.021 266 V CA -0.813 61.560 62.300 0.122 0.000 0.847 266 V CB 1.304 33.263 31.823 0.226 0.000 0.990 266 V HN 0.434 nan 8.190 nan 0.000 0.444 267 M N 7.349 126.999 119.600 0.082 0.000 2.105 267 M HA 0.416 4.891 4.480 -0.007 0.000 0.350 267 M C -0.704 175.553 176.300 -0.072 0.000 1.308 267 M CA 0.072 55.364 55.300 -0.014 0.000 1.108 267 M CB 0.951 33.491 32.600 -0.100 0.000 1.622 267 M HN 0.371 nan 8.290 nan 0.000 0.468 268 V N 6.114 125.987 119.914 -0.068 0.000 2.432 268 V HA 0.272 4.387 4.120 -0.007 0.000 0.271 268 V C -0.030 175.962 176.094 -0.170 0.000 1.046 268 V CA -0.355 61.869 62.300 -0.127 0.000 0.945 268 V CB 0.667 32.416 31.823 -0.123 0.000 0.992 268 V HN 0.754 nan 8.190 nan 0.000 0.471 269 E N 4.129 124.176 120.200 -0.255 0.000 2.183 269 E HA 0.679 5.025 4.350 -0.007 0.000 0.250 269 E C -0.355 176.038 176.600 -0.346 0.000 0.901 269 E CA -0.190 56.027 56.400 -0.305 0.000 0.741 269 E CB 1.701 31.134 29.700 -0.445 0.000 1.182 269 E HN 0.811 nan 8.360 nan 0.000 0.425 270 A N 2.265 124.966 122.820 -0.197 0.000 2.556 270 A HA 0.362 4.678 4.320 -0.007 0.000 0.294 270 A C 0.288 177.766 177.584 -0.176 0.000 1.091 270 A CA -0.734 51.196 52.037 -0.179 0.000 0.704 270 A CB 1.334 20.183 19.000 -0.252 0.000 1.300 270 A HN 0.446 nan 8.150 nan 0.000 0.406 271 K N 0.570 120.873 120.400 -0.162 0.000 2.209 271 K HA -0.059 4.257 4.320 -0.007 0.000 0.204 271 K C 1.606 177.928 176.600 -0.463 0.000 1.048 271 K CA 1.559 57.755 56.287 -0.153 0.000 0.940 271 K CB 0.030 32.584 32.500 0.091 0.000 0.729 271 K HN 0.769 nan 8.250 nan 0.000 0.451 272 G N 0.797 108.953 108.800 -1.074 0.000 2.920 272 G HA2 -0.108 3.847 3.960 -0.007 0.000 0.208 272 G HA3 -0.108 3.847 3.960 -0.007 0.000 0.208 272 G C -0.002 174.537 174.900 -0.603 0.000 1.159 272 G CA -0.106 44.178 45.100 -1.360 0.000 0.784 272 G HN 0.053 nan 8.290 nan 0.000 0.535 273 K N 0.406 120.551 120.400 -0.426 0.000 1.751 273 K HA -0.258 4.058 4.320 -0.007 0.000 0.134 273 K C 1.830 178.127 176.600 -0.505 0.000 1.167 273 K CA 1.797 57.878 56.287 -0.344 0.000 0.330 273 K CB -1.467 30.851 32.500 -0.305 0.000 0.663 273 K HN 0.469 nan 8.250 nan 0.000 0.817 274 E N 2.392 122.035 120.200 -0.928 0.000 2.338 274 E HA -0.165 4.181 4.350 -0.007 0.000 0.197 274 E C 1.160 177.556 176.600 -0.341 0.000 1.007 274 E CA 1.408 57.198 56.400 -1.016 0.000 0.849 274 E CB -0.108 28.707 29.700 -1.476 0.000 0.774 274 E HN 0.484 nan 8.360 nan 0.000 0.506 275 Q N 0.333 119.942 119.800 -0.317 0.000 2.403 275 Q HA 0.136 4.472 4.340 -0.007 0.000 0.203 275 Q C 1.636 177.495 176.000 -0.235 0.000 0.932 275 Q CA 0.840 56.538 55.803 -0.174 0.000 0.945 275 Q CB 0.350 29.016 28.738 -0.120 0.000 1.045 275 Q HN 0.449 nan 8.270 nan 0.000 0.511 276 G N 0.579 109.196 108.800 -0.305 0.000 2.920 276 G HA2 0.131 4.087 3.960 -0.007 0.000 0.208 276 G HA3 0.131 4.087 3.960 -0.007 0.000 0.208 276 G C 0.556 175.324 174.900 -0.220 0.000 1.159 276 G CA -0.266 44.639 45.100 -0.325 0.000 0.784 276 G HN 0.180 nan 8.290 nan 0.000 0.535 277 L N 0.949 122.075 121.223 -0.160 0.000 2.455 277 L HA 0.520 4.855 4.340 -0.007 0.000 0.272 277 L C 0.492 177.252 176.870 -0.184 0.000 1.174 277 L CA -0.091 54.628 54.840 -0.203 0.000 0.869 277 L CB 0.577 42.573 42.059 -0.104 0.000 1.130 277 L HN 0.168 nan 8.230 nan 0.000 0.474 278 A N 0.000 122.643 122.820 -0.294 0.000 2.254 278 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 278 A CA 0.000 nan 52.037 nan 0.000 0.836 278 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 278 A HN 0.000 nan 8.150 nan 0.000 0.486