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 1axd_1_B DATA FIRST_RESID 1 DATA SEQUENCE APMKLYGAVM SWNLTRCATA LEEAGSDYEI VPINFATAEH KSPEHLVRNP DATA SEQUENCE FGQVPALQDG DLYLFESRAI CKYAARKNKP ELLRGNLEXX EAAMVDVWIE DATA SEQUENCE VEANQYTAAL NPILFQVLIS PMLGGTTDQK VVDENLEKLK KVLEVYEARL DATA SEQUENCE TKCKYLAGDF LSLADLNHVS VTLCLFATPY ASVLDAYPHV KAWWSGLMER DATA SEQUENCE PSVQKVAALM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 P HA 0.142 nan 4.420 nan 0.000 0.272 2 P C -0.993 176.328 177.300 0.035 0.000 1.240 2 P CA -0.563 62.545 63.100 0.014 0.000 0.791 2 P CB 0.758 32.444 31.700 -0.022 0.000 0.978 3 M N -0.283 119.365 119.600 0.080 0.000 2.228 3 M HA 0.069 nan 4.480 nan 0.000 0.326 3 M C -0.267 176.074 176.300 0.068 0.000 1.122 3 M CA 0.718 56.076 55.300 0.097 0.000 1.161 3 M CB 1.474 34.170 32.600 0.159 0.000 1.437 3 M HN 0.446 8.684 8.290 0.105 0.115 0.465 4 K N -0.348 120.060 120.400 0.014 0.000 2.339 4 K HA 0.532 nan 4.320 nan 0.000 0.264 4 K C -1.559 174.923 176.600 -0.197 0.000 0.986 4 K CA -0.837 55.350 56.287 -0.166 0.000 0.866 4 K CB 1.545 33.861 32.500 -0.306 0.000 1.103 4 K HN 0.485 8.762 8.250 0.044 0.000 0.441 5 L N 6.318 127.452 121.223 -0.149 0.000 2.280 5 L HA 0.488 nan 4.340 nan 0.000 0.287 5 L C -2.073 174.735 176.870 -0.103 0.000 1.023 5 L CA -1.249 53.577 54.840 -0.023 0.000 0.819 5 L CB 1.997 44.101 42.059 0.075 0.000 1.212 5 L HN 0.573 8.746 8.230 -0.095 0.000 0.420 6 Y N 6.640 127.045 120.300 0.174 0.000 2.350 6 Y HA 0.468 nan 4.550 nan 0.000 0.340 6 Y C -0.318 175.659 175.900 0.128 0.000 1.006 6 Y CA -0.663 57.543 58.100 0.177 0.000 1.166 6 Y CB 0.426 39.057 38.460 0.284 0.000 1.168 6 Y HN 0.865 9.367 8.280 0.368 0.000 0.502 7 G N 2.290 111.198 108.800 0.180 0.000 2.333 7 G HA2 -0.171 nan 3.960 nan 0.000 0.330 7 G HA3 -0.171 nan 3.960 nan 0.000 0.330 7 G C -2.857 172.017 174.900 -0.043 0.000 1.465 7 G CA -0.258 44.861 45.100 0.032 0.000 0.996 7 G HN 0.415 8.686 8.290 0.159 0.114 0.655 8 A N -0.840 121.888 122.820 -0.153 0.000 2.401 8 A HA 0.407 nan 4.320 nan 0.000 0.259 8 A C 1.556 179.093 177.584 -0.077 0.000 1.103 8 A CA -0.860 51.094 52.037 -0.138 0.000 0.789 8 A CB 0.914 19.772 19.000 -0.236 0.000 1.035 8 A HN 0.111 8.109 8.150 -0.253 0.000 0.491 9 V N 0.005 119.900 119.914 -0.030 0.000 2.688 9 V HA -0.378 nan 4.120 nan 0.000 0.256 9 V C 0.865 176.966 176.094 0.011 0.000 1.084 9 V CA 2.533 64.839 62.300 0.011 0.000 1.103 9 V CB -0.517 31.324 31.823 0.030 0.000 0.688 9 V HN 0.517 8.689 8.190 -0.029 0.000 0.480 10 M N -1.786 117.797 119.600 -0.028 0.000 2.213 10 M HA -0.135 nan 4.480 nan 0.000 0.263 10 M C 0.145 176.406 176.300 -0.065 0.000 1.062 10 M CA 1.752 57.037 55.300 -0.024 0.000 1.105 10 M CB 0.439 33.002 32.600 -0.061 0.000 1.385 10 M HN -0.424 7.792 8.290 -0.054 0.042 0.417 11 S N -0.552 115.062 115.700 -0.144 0.000 2.523 11 S HA 0.025 nan 4.470 nan 0.000 0.275 11 S C 1.026 175.534 174.600 -0.154 0.000 1.281 11 S CA -0.631 57.388 58.200 -0.302 0.000 1.050 11 S CB 1.262 64.285 63.200 -0.294 0.000 0.937 11 S HN -0.551 7.659 8.310 -0.126 0.025 0.492 12 W N 3.387 124.731 121.300 0.073 0.000 2.699 12 W HA -0.018 nan 4.660 nan 0.000 0.249 12 W C 0.318 176.883 176.519 0.077 0.000 1.280 12 W CA 1.367 58.759 57.345 0.078 0.000 1.345 12 W CB -0.919 28.592 29.460 0.085 0.000 1.128 12 W HN 0.507 8.088 8.180 -0.999 0.000 0.642 13 N N 0.623 119.337 118.700 0.022 0.000 2.300 13 N HA -0.186 nan 4.740 nan 0.000 0.179 13 N C 1.609 177.172 175.510 0.088 0.000 1.016 13 N CA 2.882 55.991 53.050 0.098 0.000 0.876 13 N CB -0.803 37.699 38.487 0.025 0.000 0.979 13 N HN 0.008 8.167 8.380 -0.284 0.050 0.432 14 L N 0.332 121.583 121.223 0.047 0.000 2.044 14 L HA -0.209 nan 4.340 nan 0.000 0.205 14 L C 1.547 178.459 176.870 0.070 0.000 1.075 14 L CA 3.782 58.656 54.840 0.056 0.000 0.747 14 L CB 0.264 42.336 42.059 0.023 0.000 0.903 14 L HN -0.615 7.496 8.230 -0.012 0.113 0.435 15 T N 0.062 114.674 114.554 0.095 0.000 3.035 15 T HA -0.225 nan 4.350 nan 0.000 0.268 15 T C 1.625 176.393 174.700 0.112 0.000 1.109 15 T CA 3.665 65.830 62.100 0.108 0.000 1.119 15 T CB -0.825 68.130 68.868 0.145 0.000 0.900 15 T HN -0.268 8.032 8.240 0.100 0.000 0.503 16 R N 1.577 122.159 120.500 0.137 0.000 2.081 16 R HA -0.287 nan 4.340 nan 0.000 0.235 16 R C 1.574 177.918 176.300 0.074 0.000 1.131 16 R CA 3.845 60.024 56.100 0.131 0.000 0.960 16 R CB -0.267 30.123 30.300 0.152 0.000 0.856 16 R HN -0.377 7.852 8.270 0.155 0.134 0.436 17 C N -2.843 116.485 119.300 0.047 0.000 2.446 17 C HA -0.154 nan 4.460 nan 0.000 0.277 17 C C 1.956 176.887 174.990 -0.099 0.000 1.275 17 C CA 2.343 61.357 59.018 -0.007 0.000 1.727 17 C CB -1.741 25.999 27.740 0.001 0.000 2.010 17 C HN -0.491 7.776 8.230 0.064 0.001 0.486 18 A N -0.518 122.237 122.820 -0.108 0.000 1.908 18 A HA -0.400 nan 4.320 nan 0.000 0.218 18 A C 1.723 179.242 177.584 -0.109 0.000 1.181 18 A CA 3.486 55.404 52.037 -0.198 0.000 0.627 18 A CB -1.069 17.918 19.000 -0.023 0.000 0.818 18 A HN -0.320 7.733 8.150 -0.037 0.075 0.445 19 T N 0.653 115.200 114.554 -0.012 0.000 2.684 19 T HA -0.425 nan 4.350 nan 0.000 0.267 19 T C 1.800 176.497 174.700 -0.006 0.000 1.036 19 T CA 5.182 67.293 62.100 0.019 0.000 1.148 19 T CB -0.607 68.300 68.868 0.065 0.000 0.863 19 T HN -0.217 8.034 8.240 0.019 0.000 0.436 20 A N 1.198 124.007 122.820 -0.017 0.000 1.898 20 A HA -0.173 nan 4.320 nan 0.000 0.216 20 A C 1.918 179.469 177.584 -0.055 0.000 1.181 20 A CA 3.038 55.064 52.037 -0.018 0.000 0.620 20 A CB -0.837 18.163 19.000 0.000 0.000 0.819 20 A HN -0.640 7.419 8.150 -0.013 0.082 0.442 21 L N -1.984 119.155 121.223 -0.140 0.000 2.046 21 L HA -0.497 nan 4.340 nan 0.000 0.208 21 L C 2.221 179.061 176.870 -0.050 0.000 1.077 21 L CA 3.198 57.924 54.840 -0.191 0.000 0.747 21 L CB -0.341 41.344 42.059 -0.623 0.000 0.896 21 L HN 0.305 8.427 8.230 -0.180 0.000 0.432 22 E N -0.792 119.396 120.200 -0.019 0.000 2.031 22 E HA -0.350 nan 4.350 nan 0.000 0.193 22 E C 3.176 179.802 176.600 0.045 0.000 0.994 22 E CA 3.177 59.631 56.400 0.089 0.000 0.800 22 E CB -0.400 29.350 29.700 0.082 0.000 0.752 22 E HN 0.234 8.433 8.360 -0.092 0.106 0.447 23 E N -1.029 119.178 120.200 0.013 0.000 2.204 23 E HA -0.246 nan 4.350 nan 0.000 0.195 23 E C 1.536 178.135 176.600 -0.002 0.000 0.990 23 E CA 2.395 58.795 56.400 0.001 0.000 0.821 23 E CB -0.000 29.695 29.700 -0.007 0.000 0.750 23 E HN -0.354 8.008 8.360 0.004 0.000 0.477 24 A N -4.924 117.895 122.820 -0.003 0.000 2.307 24 A HA 0.146 nan 4.320 nan 0.000 0.218 24 A C 0.339 177.924 177.584 0.003 0.000 1.228 24 A CA -0.510 51.520 52.037 -0.011 0.000 0.857 24 A CB -0.195 18.787 19.000 -0.030 0.000 0.897 24 A HN -0.597 7.432 8.150 -0.004 0.119 0.495 25 G N -0.692 108.124 108.800 0.026 0.000 2.203 25 G HA2 -0.375 nan 3.960 nan 0.000 0.263 25 G HA3 -0.375 nan 3.960 nan 0.000 0.263 25 G C 0.253 175.188 174.900 0.057 0.000 1.012 25 G CA 0.386 45.510 45.100 0.039 0.000 0.749 25 G HN -0.342 7.767 8.290 0.031 0.199 0.512 26 S N 0.160 115.910 115.700 0.082 0.000 2.562 26 S HA -0.190 nan 4.470 nan 0.000 0.281 26 S C -0.896 173.818 174.600 0.191 0.000 1.333 26 S CA 0.868 59.133 58.200 0.109 0.000 1.052 26 S CB 0.685 63.938 63.200 0.089 0.000 0.884 26 S HN -0.341 7.978 8.310 0.071 0.033 0.506 27 D N 6.737 127.212 120.400 0.124 0.000 2.422 27 D HA 0.159 nan 4.640 nan 0.000 0.227 27 D C -1.743 174.632 176.300 0.125 0.000 1.190 27 D CA -0.990 53.057 54.000 0.078 0.000 0.905 27 D CB -0.058 40.761 40.800 0.032 0.000 1.034 27 D HN 0.344 8.766 8.370 0.087 0.000 0.507 28 Y N 0.467 120.766 120.300 -0.003 0.000 2.665 28 Y HA 0.880 nan 4.550 nan 0.000 0.336 28 Y C -2.060 173.827 175.900 -0.021 0.000 1.085 28 Y CA -2.577 55.518 58.100 -0.007 0.000 1.096 28 Y CB 3.120 41.583 38.460 0.005 0.000 1.301 28 Y HN -0.596 7.638 8.280 -0.077 0.000 0.493 29 E N -0.651 119.506 120.200 -0.071 0.000 2.304 29 E HA 0.291 nan 4.350 nan 0.000 0.277 29 E C -2.220 174.378 176.600 -0.005 0.000 0.898 29 E CA -1.469 54.839 56.400 -0.153 0.000 0.764 29 E CB 3.787 33.420 29.700 -0.112 0.000 1.216 29 E HN 0.502 8.959 8.360 0.162 0.000 0.419 30 I N 5.954 126.524 120.570 0.001 0.000 2.416 30 I HA 0.303 nan 4.170 nan 0.000 0.288 30 I C -0.934 175.161 176.117 -0.037 0.000 1.051 30 I CA 0.434 61.754 61.300 0.032 0.000 1.375 30 I CB 0.636 38.683 38.000 0.079 0.000 1.407 30 I HN 0.194 8.366 8.210 -0.063 0.000 0.516 31 V N 8.364 128.227 119.914 -0.086 0.000 2.326 31 V HA 0.430 nan 4.120 nan 0.000 0.281 31 V C -1.919 174.208 176.094 0.055 0.000 1.015 31 V CA -3.152 59.119 62.300 -0.049 0.000 0.823 31 V CB 1.535 33.249 31.823 -0.182 0.000 1.009 31 V HN 0.951 8.967 8.190 -0.112 0.107 0.436 32 P HA 0.131 nan 4.420 nan 0.000 0.269 32 P C -1.803 175.525 177.300 0.046 0.000 1.217 32 P CA 0.754 63.864 63.100 0.018 0.000 0.783 32 P CB 0.562 32.258 31.700 -0.006 0.000 0.898 33 I N -0.702 119.842 120.570 -0.043 0.000 2.512 33 I HA 0.111 nan 4.170 nan 0.000 0.287 33 I C -1.522 174.499 176.117 -0.160 0.000 1.069 33 I CA -1.347 59.919 61.300 -0.055 0.000 1.056 33 I CB 2.584 40.533 38.000 -0.084 0.000 1.229 33 I HN -0.258 7.880 8.210 -0.120 0.000 0.429 34 N N 7.627 126.300 118.700 -0.045 0.000 2.420 34 N HA 0.162 nan 4.740 nan 0.000 0.249 34 N C 0.351 175.933 175.510 0.120 0.000 1.033 34 N CA -1.582 51.447 53.050 -0.034 0.000 0.944 34 N CB 0.529 39.024 38.487 0.013 0.000 1.113 34 N HN -0.070 8.619 8.380 0.015 -0.301 0.502 35 F N 5.483 125.388 119.950 -0.075 0.000 2.293 35 F HA -0.179 nan 4.527 nan 0.000 0.300 35 F C 1.503 177.329 175.800 0.043 0.000 1.086 35 F CA 0.490 58.430 58.000 -0.100 0.000 1.375 35 F CB -0.584 38.237 39.000 -0.298 0.000 1.045 35 F HN 0.403 8.603 8.300 -0.167 0.000 0.516 36 A N -1.646 121.291 122.820 0.196 0.000 2.125 36 A HA -0.173 nan 4.320 nan 0.000 0.219 36 A C 0.626 178.275 177.584 0.108 0.000 1.156 36 A CA 2.534 54.646 52.037 0.125 0.000 0.671 36 A CB -0.776 18.270 19.000 0.075 0.000 0.794 36 A HN -0.412 7.995 8.150 0.143 -0.171 0.459 37 T N -1.998 112.630 114.554 0.124 0.000 3.129 37 T HA 0.126 nan 4.350 nan 0.000 0.267 37 T C -0.060 174.700 174.700 0.100 0.000 1.018 37 T CA -0.663 61.492 62.100 0.090 0.000 0.903 37 T CB -0.274 68.637 68.868 0.072 0.000 1.067 37 T HN -0.522 7.757 8.240 0.154 0.054 0.549 38 A N 0.401 123.320 122.820 0.164 0.000 2.799 38 A HA -0.452 nan 4.320 nan 0.000 0.287 38 A C 0.933 178.557 177.584 0.067 0.000 1.484 38 A CA 1.444 53.536 52.037 0.090 0.000 0.813 38 A CB -1.458 17.521 19.000 -0.035 0.000 1.009 38 A HN 0.137 8.231 8.150 0.215 0.185 0.545 39 E N -0.080 120.236 120.200 0.194 0.000 2.204 39 E HA -0.399 nan 4.350 nan 0.000 0.195 39 E C 0.835 177.491 176.600 0.093 0.000 0.990 39 E CA 2.976 59.449 56.400 0.121 0.000 0.821 39 E CB 0.005 29.776 29.700 0.118 0.000 0.750 39 E HN -0.322 8.158 8.360 0.254 0.033 0.477 40 H N -4.501 114.558 119.070 -0.019 0.000 2.546 40 H HA 0.025 nan 4.556 nan 0.000 0.277 40 H C 1.054 176.355 175.328 -0.046 0.000 1.004 40 H CA 1.608 57.556 56.048 -0.165 0.000 1.231 40 H CB -0.340 29.403 29.762 -0.030 0.000 1.382 40 H HN 0.013 8.674 8.280 0.679 0.027 0.580 41 K N -0.771 119.412 120.400 -0.361 0.000 2.414 41 K HA 0.156 nan 4.320 nan 0.000 0.204 41 K C -0.350 176.167 176.600 -0.137 0.000 1.026 41 K CA -1.689 54.420 56.287 -0.297 0.000 1.108 41 K CB -0.104 32.139 32.500 -0.428 0.000 0.855 41 K HN -0.155 7.709 8.250 -0.327 0.190 0.517 42 S N 2.139 117.802 115.700 -0.061 0.000 2.576 42 S HA 0.253 nan 4.470 nan 0.000 0.276 42 S C -0.369 174.206 174.600 -0.040 0.000 1.339 42 S CA -1.054 57.126 58.200 -0.033 0.000 1.039 42 S CB 0.557 63.759 63.200 0.004 0.000 0.902 42 S HN -0.510 7.595 8.310 -0.034 0.184 0.516 43 P HA -0.143 nan 4.420 nan 0.000 0.221 43 P C 0.981 178.225 177.300 -0.093 0.000 1.145 43 P CA 2.397 65.450 63.100 -0.079 0.000 0.795 43 P CB 0.061 31.721 31.700 -0.066 0.000 0.775 44 E N -3.121 117.040 120.200 -0.064 0.000 2.047 44 E HA -0.259 nan 4.350 nan 0.000 0.191 44 E C 2.278 178.790 176.600 -0.147 0.000 0.987 44 E CA 2.984 59.334 56.400 -0.083 0.000 0.799 44 E CB -0.470 29.211 29.700 -0.031 0.000 0.752 44 E HN 0.388 8.690 8.360 -0.038 0.036 0.449 45 H N 1.505 120.472 119.070 -0.171 0.000 2.423 45 H HA -0.165 nan 4.556 nan 0.000 0.297 45 H C 2.059 177.242 175.328 -0.241 0.000 1.075 45 H CA 3.054 58.974 56.048 -0.213 0.000 1.342 45 H CB 0.595 30.287 29.762 -0.116 0.000 1.395 45 H HN -0.725 7.510 8.280 0.046 0.073 0.530 46 L N -3.073 118.031 121.223 -0.198 0.000 2.353 46 L HA -0.189 nan 4.340 nan 0.000 0.220 46 L C 1.503 178.156 176.870 -0.363 0.000 1.133 46 L CA 1.948 56.633 54.840 -0.259 0.000 0.798 46 L CB -0.546 41.399 42.059 -0.190 0.000 0.922 46 L HN -0.050 8.024 8.230 -0.106 0.093 0.445 47 V N -7.506 112.165 119.914 -0.405 0.000 2.951 47 V HA -0.047 nan 4.120 nan 0.000 0.255 47 V C 1.056 176.722 176.094 -0.713 0.000 1.088 47 V CA 1.870 63.891 62.300 -0.465 0.000 1.109 47 V CB -0.075 31.506 31.823 -0.405 0.000 0.724 47 V HN -0.479 7.330 8.190 -0.367 0.160 0.471 48 R N -1.694 118.315 120.500 -0.819 0.000 2.156 48 R HA 0.048 nan 4.340 nan 0.000 0.207 48 R C -0.058 175.935 176.300 -0.512 0.000 1.040 48 R CA 1.295 56.891 56.100 -0.841 0.000 1.013 48 R CB 1.378 31.169 30.300 -0.848 0.000 0.931 48 R HN -0.282 7.376 8.270 -0.746 0.165 0.465 49 N N -2.639 115.689 118.700 -0.620 0.000 2.594 49 N HA 0.380 nan 4.740 nan 0.000 0.280 49 N C -2.339 172.834 175.510 -0.562 0.000 1.156 49 N CA -2.467 50.215 53.050 -0.614 0.000 0.831 49 N CB 1.497 39.835 38.487 -0.249 0.000 1.379 49 N HN -0.522 7.448 8.380 -0.685 0.000 0.536 50 P HA -0.185 nan 4.420 nan 0.000 0.217 50 P C -0.125 176.797 177.300 -0.630 0.000 1.148 50 P CA 2.001 64.693 63.100 -0.680 0.000 0.828 50 P CB 0.163 31.341 31.700 -0.871 0.000 0.783 51 F N -5.595 114.160 119.950 -0.325 0.000 2.811 51 F HA -0.013 nan 4.527 nan 0.000 0.301 51 F C 0.421 176.165 175.800 -0.093 0.000 1.151 51 F CA 0.242 58.144 58.000 -0.163 0.000 1.412 51 F CB -0.016 38.920 39.000 -0.105 0.000 1.113 51 F HN -0.711 7.570 8.300 -0.367 -0.201 0.579 52 G N -0.708 108.116 108.800 0.039 0.000 2.371 52 G HA2 -0.418 nan 3.960 nan 0.000 0.299 52 G HA3 -0.418 nan 3.960 nan 0.000 0.299 52 G C -1.618 173.414 174.900 0.221 0.000 1.014 52 G CA 0.447 45.623 45.100 0.127 0.000 1.097 52 G HN 0.061 8.101 8.290 -0.085 0.199 0.512 53 Q N -2.401 117.575 119.800 0.293 0.000 2.587 53 Q HA 0.524 nan 4.340 nan 0.000 0.293 53 Q C -1.746 174.478 176.000 0.373 0.000 1.083 53 Q CA -1.633 54.334 55.803 0.274 0.000 0.792 53 Q CB 4.694 33.551 28.738 0.198 0.000 1.484 53 Q HN -0.524 7.925 8.270 0.298 0.000 0.446 54 V N -4.531 115.572 119.914 0.315 0.000 2.769 54 V HA 0.497 nan 4.120 nan 0.000 0.312 54 V C -2.225 173.992 176.094 0.205 0.000 1.061 54 V CA -4.152 58.320 62.300 0.287 0.000 0.931 54 V CB 0.442 32.387 31.823 0.203 0.000 1.010 54 V HN 0.047 8.412 8.190 0.293 0.000 0.433 55 P HA 0.206 nan 4.420 nan 0.000 0.276 55 P C -2.085 175.407 177.300 0.321 0.000 1.261 55 P CA -0.537 62.710 63.100 0.244 0.000 0.800 55 P CB 1.380 33.186 31.700 0.177 0.000 1.066 56 A N -2.995 120.057 122.820 0.386 0.000 2.488 56 A HA 0.654 nan 4.320 nan 0.000 0.298 56 A C -2.760 175.111 177.584 0.479 0.000 1.044 56 A CA -0.426 51.853 52.037 0.403 0.000 0.693 56 A CB 3.311 22.488 19.000 0.294 0.000 1.272 56 A HN -0.316 8.079 8.150 0.408 0.000 0.402 57 L N 1.697 123.151 121.223 0.385 0.000 2.365 57 L HA 0.737 nan 4.340 nan 0.000 0.273 57 L C -2.837 174.206 176.870 0.289 0.000 1.000 57 L CA -1.009 54.016 54.840 0.307 0.000 0.819 57 L CB 4.268 46.425 42.059 0.165 0.000 1.284 57 L HN 0.875 9.206 8.230 0.348 0.108 0.418 58 Q N 5.349 125.293 119.800 0.239 0.000 2.333 58 Q HA 0.461 nan 4.340 nan 0.000 0.267 58 Q C -2.508 173.470 176.000 -0.037 0.000 1.012 58 Q CA -1.315 54.484 55.803 -0.006 0.000 0.824 58 Q CB 3.702 32.479 28.738 0.065 0.000 1.290 58 Q HN 0.771 9.072 8.270 0.231 0.107 0.449 59 D N 6.876 127.204 120.400 -0.119 0.000 2.378 59 D HA 0.250 nan 4.640 nan 0.000 0.265 59 D C -0.354 175.907 176.300 -0.065 0.000 1.229 59 D CA -1.489 52.502 54.000 -0.014 0.000 0.914 59 D CB 0.825 41.688 40.800 0.105 0.000 1.140 59 D HN 0.161 8.382 8.370 -0.249 0.000 0.516 60 G N 6.670 115.431 108.800 -0.065 0.000 2.889 60 G HA2 -0.410 nan 3.960 nan 0.000 0.308 60 G HA3 -0.410 nan 3.960 nan 0.000 0.308 60 G C -0.214 174.604 174.900 -0.136 0.000 1.248 60 G CA 1.601 46.664 45.100 -0.061 0.000 0.982 60 G HN 0.380 8.644 8.290 -0.043 0.000 0.571 61 D N 2.516 122.837 120.400 -0.133 0.000 2.474 61 D HA 0.187 nan 4.640 nan 0.000 0.213 61 D C -0.247 175.925 176.300 -0.214 0.000 1.120 61 D CA -0.142 53.764 54.000 -0.157 0.000 0.836 61 D CB 1.712 42.488 40.800 -0.040 0.000 1.019 61 D HN -0.046 8.274 8.370 -0.085 0.000 0.507 62 L N 0.765 121.863 121.223 -0.208 0.000 2.397 62 L HA 0.106 nan 4.340 nan 0.000 0.271 62 L C -2.016 174.686 176.870 -0.280 0.000 1.148 62 L CA 0.390 55.129 54.840 -0.168 0.000 0.825 62 L CB 1.146 43.112 42.059 -0.154 0.000 1.117 62 L HN -0.599 7.530 8.230 -0.168 0.000 0.456 63 Y N 4.442 124.731 120.300 -0.019 0.000 2.338 63 Y HA 0.597 nan 4.550 nan 0.000 0.333 63 Y C -0.984 174.940 175.900 0.039 0.000 0.968 63 Y CA -1.094 57.023 58.100 0.029 0.000 1.123 63 Y CB 1.958 40.446 38.460 0.047 0.000 1.165 63 Y HN -0.165 8.173 8.280 0.097 0.000 0.452 64 L N 1.541 122.894 121.223 0.217 0.000 2.354 64 L HA 0.576 nan 4.340 nan 0.000 0.264 64 L C -1.990 175.029 176.870 0.248 0.000 1.008 64 L CA -1.119 53.774 54.840 0.087 0.000 0.819 64 L CB 3.888 45.870 42.059 -0.128 0.000 1.339 64 L HN 0.709 9.091 8.230 0.253 0.000 0.420 65 F N -2.592 117.405 119.950 0.079 0.000 2.692 65 F HA 0.727 nan 4.527 nan 0.000 0.320 65 F C -1.176 174.673 175.800 0.082 0.000 1.123 65 F CA -2.218 55.843 58.000 0.102 0.000 0.961 65 F CB 1.938 41.011 39.000 0.122 0.000 1.383 65 F HN -0.116 7.862 8.300 -0.537 0.000 0.483 66 E N -0.105 120.222 120.200 0.210 0.000 7.393 66 E HA -0.250 nan 4.350 nan 0.000 0.240 66 E C -0.227 176.405 176.600 0.053 0.000 0.908 66 E CA 0.015 56.464 56.400 0.082 0.000 1.573 66 E CB -0.107 29.562 29.700 -0.051 0.000 0.911 66 E HN 0.466 9.041 8.360 0.359 0.000 0.268 67 S N 5.728 121.478 115.700 0.084 0.000 2.380 67 S HA -0.401 nan 4.470 nan 0.000 0.229 67 S C 1.624 176.260 174.600 0.061 0.000 1.050 67 S CA 3.310 61.558 58.200 0.080 0.000 1.100 67 S CB -0.125 63.131 63.200 0.094 0.000 0.984 67 S HN 0.213 8.582 8.310 0.099 0.000 0.434 68 R N 0.181 120.712 120.500 0.051 0.000 2.249 68 R HA -0.242 nan 4.340 nan 0.000 0.230 68 R C 2.055 178.376 176.300 0.035 0.000 1.121 68 R CA 2.384 58.511 56.100 0.046 0.000 0.997 68 R CB -0.449 29.875 30.300 0.040 0.000 0.867 68 R HN 0.340 8.641 8.270 0.051 0.000 0.465 69 A N 0.022 122.849 122.820 0.011 0.000 1.911 69 A HA -0.058 nan 4.320 nan 0.000 0.212 69 A C 1.564 179.170 177.584 0.037 0.000 1.189 69 A CA 2.512 54.546 52.037 -0.005 0.000 0.639 69 A CB -0.437 18.510 19.000 -0.088 0.000 0.839 69 A HN -0.283 7.721 8.150 0.001 0.148 0.449 70 I N -0.956 119.639 120.570 0.043 0.000 2.226 70 I HA -0.613 nan 4.170 nan 0.000 0.245 70 I C 1.436 177.630 176.117 0.128 0.000 1.100 70 I CA 4.284 65.639 61.300 0.092 0.000 1.374 70 I CB -0.225 37.827 38.000 0.086 0.000 1.057 70 I HN -0.524 7.629 8.210 0.027 0.073 0.413 71 C N -1.414 117.936 119.300 0.084 0.000 2.432 71 C HA -0.455 nan 4.460 nan 0.000 0.277 71 C C 2.109 177.143 174.990 0.073 0.000 1.249 71 C CA 4.517 63.576 59.018 0.068 0.000 1.725 71 C CB -1.857 25.920 27.740 0.062 0.000 2.028 71 C HN 0.181 8.449 8.230 0.070 0.004 0.477 72 K N -0.703 119.747 120.400 0.083 0.000 2.097 72 K HA -0.359 nan 4.320 nan 0.000 0.206 72 K C 2.031 178.686 176.600 0.092 0.000 1.049 72 K CA 3.329 59.661 56.287 0.076 0.000 0.933 72 K CB -0.382 32.160 32.500 0.071 0.000 0.717 72 K HN -0.693 7.604 8.250 0.079 0.000 0.442 73 Y N 0.868 121.168 120.300 0.001 0.000 2.097 73 Y HA -0.524 nan 4.550 nan 0.000 0.282 73 Y C 1.325 177.225 175.900 0.001 0.000 1.152 73 Y CA 3.411 61.511 58.100 0.000 0.000 1.136 73 Y CB -0.229 38.231 38.460 -0.000 0.000 0.975 73 Y HN -0.306 8.101 8.280 0.228 0.009 0.498 74 A N -2.378 120.404 122.820 -0.063 0.000 1.940 74 A HA -0.470 nan 4.320 nan 0.000 0.219 74 A C 1.799 179.296 177.584 -0.145 0.000 1.176 74 A CA 3.054 54.998 52.037 -0.155 0.000 0.631 74 A CB -1.188 17.792 19.000 -0.034 0.000 0.814 74 A HN -0.179 8.053 8.150 0.136 0.000 0.446 75 A N -1.456 121.319 122.820 -0.075 0.000 1.873 75 A HA -0.270 nan 4.320 nan 0.000 0.215 75 A C 2.086 179.623 177.584 -0.078 0.000 1.186 75 A CA 2.868 54.873 52.037 -0.053 0.000 0.616 75 A CB -0.711 18.284 19.000 -0.008 0.000 0.823 75 A HN -0.360 7.762 8.150 -0.033 0.009 0.442 76 R N -0.994 119.453 120.500 -0.088 0.000 2.081 76 R HA -0.286 nan 4.340 nan 0.000 0.235 76 R C 2.100 178.313 176.300 -0.145 0.000 1.131 76 R CA 2.922 58.969 56.100 -0.088 0.000 0.960 76 R CB 0.059 30.330 30.300 -0.049 0.000 0.856 76 R HN 0.137 8.254 8.270 -0.070 0.111 0.436 77 K N -2.842 117.392 120.400 -0.276 0.000 2.031 77 K HA -0.182 nan 4.320 nan 0.000 0.205 77 K C 1.628 178.124 176.600 -0.173 0.000 1.049 77 K CA 2.660 58.772 56.287 -0.293 0.000 0.939 77 K CB 0.553 32.718 32.500 -0.558 0.000 0.717 77 K HN 0.011 7.935 8.250 -0.365 0.107 0.438 78 N N -4.700 113.911 118.700 -0.149 0.000 2.294 78 N HA 0.023 nan 4.740 nan 0.000 0.186 78 N C -0.781 174.692 175.510 -0.061 0.000 1.107 78 N CA 0.807 53.805 53.050 -0.087 0.000 0.884 78 N CB 2.034 40.480 38.487 -0.068 0.000 1.030 78 N HN -0.286 7.882 8.380 -0.175 0.107 0.482 79 K N -0.349 120.014 120.400 -0.061 0.000 3.200 79 K HA 0.492 nan 4.320 nan 0.000 0.179 79 K C -1.941 174.636 176.600 -0.038 0.000 1.153 79 K CA -2.728 53.533 56.287 -0.042 0.000 0.836 79 K CB 0.761 33.242 32.500 -0.032 0.000 1.051 79 K HN 0.006 8.096 8.250 -0.078 0.113 0.594 80 P HA -0.196 nan 4.420 nan 0.000 0.222 80 P C 0.613 177.895 177.300 -0.029 0.000 1.142 80 P CA 2.104 65.184 63.100 -0.034 0.000 0.788 80 P CB 0.138 31.816 31.700 -0.037 0.000 0.767 81 E N -1.509 118.670 120.200 -0.034 0.000 2.204 81 E HA -0.221 nan 4.350 nan 0.000 0.195 81 E C 2.387 178.978 176.600 -0.016 0.000 0.990 81 E CA 3.061 59.436 56.400 -0.042 0.000 0.821 81 E CB -1.083 28.591 29.700 -0.044 0.000 0.750 81 E HN 0.267 8.540 8.360 -0.034 0.066 0.477 82 L N -2.241 118.984 121.223 0.003 0.000 2.275 82 L HA -0.253 nan 4.340 nan 0.000 0.215 82 L C 1.571 178.481 176.870 0.067 0.000 1.119 82 L CA 2.565 57.426 54.840 0.036 0.000 0.790 82 L CB -0.192 41.880 42.059 0.022 0.000 0.919 82 L HN 0.035 8.233 8.230 -0.009 0.027 0.443 83 L N -4.498 116.750 121.223 0.041 0.000 2.463 83 L HA -0.064 nan 4.340 nan 0.000 0.219 83 L C -0.040 176.858 176.870 0.048 0.000 1.088 83 L CA -0.192 54.681 54.840 0.055 0.000 0.849 83 L CB 0.690 42.768 42.059 0.032 0.000 1.012 83 L HN -0.669 7.413 8.230 0.015 0.157 0.468 84 R N -3.485 117.012 120.500 -0.005 0.000 1.430 84 R HA -0.271 nan 4.340 nan 0.000 0.404 84 R C 1.374 177.646 176.300 -0.047 0.000 1.314 84 R CA 0.337 56.391 56.100 -0.076 0.000 1.171 84 R CB -0.581 29.656 30.300 -0.105 0.000 3.410 84 R HN -0.585 7.566 8.270 -0.013 0.111 0.488 85 G N 4.425 113.202 108.800 -0.039 0.000 2.400 85 G HA2 -0.514 nan 3.960 nan 0.000 0.332 85 G HA3 -0.514 nan 3.960 nan 0.000 0.332 85 G C -0.384 174.492 174.900 -0.040 0.000 0.964 85 G CA 1.509 46.587 45.100 -0.037 0.000 0.703 85 G HN 0.580 8.840 8.290 -0.049 0.000 0.528 86 N N 0.317 118.991 118.700 -0.044 0.000 2.573 86 N HA 0.255 nan 4.740 nan 0.000 0.262 86 N C -0.582 174.922 175.510 -0.011 0.000 1.029 86 N CA -1.242 51.785 53.050 -0.038 0.000 0.882 86 N CB 1.196 39.639 38.487 -0.074 0.000 1.204 86 N HN -0.667 7.687 8.380 -0.044 0.000 0.519 87 L N 5.376 126.599 121.223 0.000 0.000 2.010 87 L HA -0.393 nan 4.340 nan 0.000 0.219 87 L C 0.165 177.053 176.870 0.029 0.000 1.077 87 L CA 2.728 57.576 54.840 0.014 0.000 0.773 87 L CB 0.288 42.354 42.059 0.012 0.000 0.892 87 L HN 0.621 8.848 8.230 -0.005 0.000 0.436 92 A N 0.883 123.752 122.820 0.083 0.000 1.933 92 A HA -0.137 nan 4.320 nan 0.000 0.218 92 A C 1.240 178.885 177.584 0.101 0.000 1.175 92 A CA 2.841 54.929 52.037 0.085 0.000 0.628 92 A CB -0.114 18.913 19.000 0.045 0.000 0.814 92 A HN 0.548 8.726 8.150 0.047 0.000 0.444 93 A N -1.539 121.335 122.820 0.090 0.000 1.902 93 A HA -0.298 nan 4.320 nan 0.000 0.217 93 A C 1.825 179.480 177.584 0.118 0.000 1.181 93 A CA 3.013 55.099 52.037 0.082 0.000 0.623 93 A CB -0.733 18.305 19.000 0.063 0.000 0.818 93 A HN -0.228 7.962 8.150 0.078 0.006 0.443 94 M N -1.623 118.077 119.600 0.167 0.000 2.159 94 M HA -0.327 nan 4.480 nan 0.000 0.263 94 M C 2.128 178.611 176.300 0.305 0.000 1.063 94 M CA 2.964 58.411 55.300 0.245 0.000 1.110 94 M CB -0.061 32.687 32.600 0.247 0.000 1.374 94 M HN -0.571 7.742 8.290 0.160 0.073 0.411 95 V N 0.181 120.243 119.914 0.245 0.000 2.307 95 V HA -0.536 nan 4.120 nan 0.000 0.245 95 V C 1.911 178.121 176.094 0.193 0.000 1.045 95 V CA 4.590 67.029 62.300 0.232 0.000 1.024 95 V CB -1.084 30.860 31.823 0.203 0.000 0.651 95 V HN -0.227 7.992 8.190 0.226 0.106 0.449 96 D N -0.700 119.779 120.400 0.131 0.000 2.123 96 D HA -0.308 nan 4.640 nan 0.000 0.196 96 D C 2.475 178.796 176.300 0.035 0.000 0.992 96 D CA 3.533 57.579 54.000 0.077 0.000 0.833 96 D CB -0.546 40.284 40.800 0.050 0.000 0.954 96 D HN -0.178 8.268 8.370 0.127 0.000 0.455 97 V N -0.541 119.376 119.914 0.006 0.000 2.255 97 V HA -0.380 nan 4.120 nan 0.000 0.247 97 V C 1.972 177.878 176.094 -0.314 0.000 1.051 97 V CA 4.412 66.603 62.300 -0.181 0.000 1.018 97 V CB -0.533 31.136 31.823 -0.257 0.000 0.641 97 V HN -0.153 8.074 8.190 0.063 0.000 0.445 98 W N -2.435 118.866 121.300 0.002 0.000 2.595 98 W HA -0.215 nan 4.660 nan 0.000 0.257 98 W C 2.233 178.792 176.519 0.066 0.000 1.267 98 W CA 3.505 60.855 57.345 0.008 0.000 1.300 98 W CB -0.352 29.082 29.460 -0.042 0.000 1.120 98 W HN -0.713 7.603 8.180 0.226 0.000 0.618 99 I N -0.064 120.612 120.570 0.178 0.000 2.439 99 I HA -0.576 nan 4.170 nan 0.000 0.251 99 I C 1.729 177.879 176.117 0.054 0.000 1.139 99 I CA 4.095 65.471 61.300 0.127 0.000 1.438 99 I CB -0.238 37.822 38.000 0.101 0.000 1.085 99 I HN -0.119 8.051 8.210 0.157 0.134 0.427 100 E N -0.732 119.468 120.200 0.001 0.000 2.107 100 E HA -0.226 nan 4.350 nan 0.000 0.191 100 E C 2.639 179.219 176.600 -0.034 0.000 0.982 100 E CA 3.015 59.397 56.400 -0.031 0.000 0.809 100 E CB -0.414 29.244 29.700 -0.070 0.000 0.756 100 E HN -0.463 7.791 8.360 -0.014 0.097 0.459 101 V N 0.800 120.671 119.914 -0.072 0.000 2.407 101 V HA -0.393 nan 4.120 nan 0.000 0.248 101 V C 1.927 178.117 176.094 0.160 0.000 1.055 101 V CA 4.641 66.929 62.300 -0.019 0.000 1.049 101 V CB -1.087 30.626 31.823 -0.183 0.000 0.662 101 V HN -0.222 7.811 8.190 -0.136 0.076 0.455 102 E N -0.545 119.743 120.200 0.146 0.000 2.038 102 E HA -0.428 nan 4.350 nan 0.000 0.195 102 E C 1.659 178.291 176.600 0.054 0.000 1.000 102 E CA 3.658 60.057 56.400 -0.002 0.000 0.803 102 E CB -0.290 29.159 29.700 -0.418 0.000 0.750 102 E HN -0.480 7.952 8.360 0.137 0.010 0.448 103 A N -1.478 121.360 122.820 0.030 0.000 1.897 103 A HA -0.168 nan 4.320 nan 0.000 0.215 103 A C 2.261 179.867 177.584 0.037 0.000 1.181 103 A CA 2.841 54.900 52.037 0.036 0.000 0.620 103 A CB -0.336 18.678 19.000 0.024 0.000 0.821 103 A HN -0.492 7.669 8.150 0.018 0.000 0.443 104 N N -4.062 114.655 118.700 0.028 0.000 2.373 104 N HA 0.008 nan 4.740 nan 0.000 0.181 104 N C 0.745 176.269 175.510 0.023 0.000 1.082 104 N CA 1.375 54.433 53.050 0.014 0.000 0.885 104 N CB 1.070 39.550 38.487 -0.011 0.000 0.977 104 N HN 0.093 8.488 8.380 0.026 0.000 0.462 105 Q N -1.662 118.177 119.800 0.065 0.000 2.589 105 Q HA 0.154 nan 4.340 nan 0.000 0.216 105 Q C 1.155 177.205 176.000 0.083 0.000 0.774 105 Q CA 1.265 57.112 55.803 0.073 0.000 0.909 105 Q CB 1.310 30.116 28.738 0.114 0.000 1.283 105 Q HN -0.216 8.113 8.270 0.098 0.000 0.597 106 Y N 2.815 123.118 120.300 0.005 0.000 2.070 106 Y HA -0.412 nan 4.550 nan 0.000 0.279 106 Y C 2.115 177.971 175.900 -0.074 0.000 1.134 106 Y CA 4.439 62.502 58.100 -0.061 0.000 1.113 106 Y CB 0.650 39.132 38.460 0.036 0.000 0.981 106 Y HN -0.143 8.328 8.280 0.319 0.000 0.487 107 T N 0.108 114.706 114.554 0.073 0.000 3.035 107 T HA -0.271 nan 4.350 nan 0.000 0.268 107 T C 1.649 176.313 174.700 -0.059 0.000 1.109 107 T CA 4.108 66.180 62.100 -0.047 0.000 1.119 107 T CB -1.002 67.892 68.868 0.044 0.000 0.900 107 T HN 0.440 8.692 8.240 0.198 0.107 0.503 108 A N 1.199 124.001 122.820 -0.030 0.000 1.930 108 A HA -0.165 nan 4.320 nan 0.000 0.217 108 A C 0.782 178.324 177.584 -0.070 0.000 1.175 108 A CA 2.772 54.790 52.037 -0.030 0.000 0.627 108 A CB -0.935 18.057 19.000 -0.015 0.000 0.815 108 A HN 0.102 8.216 8.150 0.002 0.037 0.443 109 A N -2.876 119.872 122.820 -0.121 0.000 1.984 109 A HA -0.016 nan 4.320 nan 0.000 0.214 109 A C 1.701 179.161 177.584 -0.208 0.000 1.173 109 A CA 1.767 53.712 52.037 -0.154 0.000 0.673 109 A CB 0.279 19.174 19.000 -0.174 0.000 0.830 109 A HN -0.581 7.485 8.150 -0.128 0.008 0.453 110 L N -1.653 119.394 121.223 -0.292 0.000 2.156 110 L HA -0.260 nan 4.340 nan 0.000 0.208 110 L C 1.418 178.135 176.870 -0.255 0.000 1.095 110 L CA 2.225 56.861 54.840 -0.341 0.000 0.770 110 L CB -0.121 41.631 42.059 -0.510 0.000 0.914 110 L HN -0.226 7.812 8.230 -0.320 0.000 0.439 111 N N 0.229 118.831 118.700 -0.164 0.000 2.069 111 N HA -0.157 nan 4.740 nan 0.000 0.191 111 N C -0.719 174.821 175.510 0.050 0.000 1.031 111 N CA 4.629 57.657 53.050 -0.036 0.000 0.852 111 N CB -2.600 35.945 38.487 0.097 0.000 1.018 111 N HN -0.121 8.069 8.380 -0.145 0.103 0.423 112 P HA -0.198 nan 4.420 nan 0.000 0.215 112 P C 1.539 178.887 177.300 0.081 0.000 1.153 112 P CA 3.020 66.163 63.100 0.071 0.000 0.853 112 P CB -0.232 31.472 31.700 0.007 0.000 0.788 113 I N -3.201 117.345 120.570 -0.039 0.000 2.226 113 I HA -0.494 nan 4.170 nan 0.000 0.245 113 I C 1.933 178.027 176.117 -0.040 0.000 1.100 113 I CA 3.844 65.088 61.300 -0.093 0.000 1.374 113 I CB -0.294 37.577 38.000 -0.216 0.000 1.057 113 I HN -0.770 7.388 8.210 -0.087 0.000 0.413 114 L N -1.040 120.149 121.223 -0.057 0.000 2.093 114 L HA -0.383 nan 4.340 nan 0.000 0.208 114 L C 2.429 179.405 176.870 0.177 0.000 1.085 114 L CA 2.957 57.767 54.840 -0.050 0.000 0.755 114 L CB -0.460 41.344 42.059 -0.426 0.000 0.904 114 L HN -0.395 7.771 8.230 -0.105 0.000 0.435 115 F N 0.501 120.537 119.950 0.144 0.000 2.084 115 F HA -0.462 nan 4.527 nan 0.000 0.296 115 F C 1.344 177.209 175.800 0.107 0.000 1.111 115 F CA 3.852 61.963 58.000 0.185 0.000 1.224 115 F CB 0.061 39.152 39.000 0.152 0.000 0.991 115 F HN -0.006 8.509 8.300 0.359 0.000 0.471 116 Q N -1.695 118.085 119.800 -0.033 0.000 2.030 116 Q HA -0.353 nan 4.340 nan 0.000 0.204 116 Q C 3.148 179.068 176.000 -0.133 0.000 0.986 116 Q CA 3.338 59.053 55.803 -0.148 0.000 0.843 116 Q CB -0.466 28.280 28.738 0.014 0.000 0.904 116 Q HN -0.165 8.240 8.270 0.224 0.000 0.420 117 V N -1.855 118.040 119.914 -0.032 0.000 2.548 117 V HA -0.175 nan 4.120 nan 0.000 0.249 117 V C 1.463 177.557 176.094 0.000 0.000 1.055 117 V CA 2.935 65.248 62.300 0.022 0.000 1.065 117 V CB -0.458 31.441 31.823 0.127 0.000 0.681 117 V HN 0.046 8.233 8.190 -0.006 0.000 0.462 118 L N -4.424 116.800 121.223 0.002 0.000 2.347 118 L HA 0.060 nan 4.340 nan 0.000 0.196 118 L C 1.658 178.524 176.870 -0.006 0.000 1.072 118 L CA 1.638 56.498 54.840 0.034 0.000 0.817 118 L CB 1.355 43.486 42.059 0.121 0.000 1.029 118 L HN -0.492 7.639 8.230 0.008 0.104 0.478 119 I N -0.717 119.826 120.570 -0.046 0.000 2.193 119 I HA -0.390 nan 4.170 nan 0.000 0.240 119 I C 1.934 177.892 176.117 -0.264 0.000 1.084 119 I CA 1.246 62.489 61.300 -0.096 0.000 1.365 119 I CB -1.207 36.819 38.000 0.043 0.000 1.064 119 I HN -0.565 7.633 8.210 -0.020 0.000 0.410 120 S N 0.585 115.918 115.700 -0.611 0.000 2.378 120 S HA -0.289 nan 4.470 nan 0.000 0.229 120 S C -0.822 173.658 174.600 -0.199 0.000 1.052 120 S CA 5.627 63.531 58.200 -0.494 0.000 1.084 120 S CB -1.439 61.421 63.200 -0.567 0.000 0.950 120 S HN 0.245 8.030 8.310 -0.876 0.000 0.440 121 P HA -0.163 nan 4.420 nan 0.000 0.218 121 P C 0.665 177.939 177.300 -0.043 0.000 1.149 121 P CA 2.395 65.453 63.100 -0.070 0.000 0.817 121 P CB -0.155 31.515 31.700 -0.050 0.000 0.785 122 M N -2.555 117.021 119.600 -0.040 0.000 2.229 122 M HA -0.262 nan 4.480 nan 0.000 0.264 122 M C 1.050 177.348 176.300 -0.003 0.000 1.063 122 M CA 2.908 58.201 55.300 -0.011 0.000 1.114 122 M CB 0.249 32.850 32.600 0.003 0.000 1.387 122 M HN -0.493 7.642 8.290 -0.061 0.118 0.420 123 L N -4.008 117.210 121.223 -0.009 0.000 2.313 123 L HA -0.056 nan 4.340 nan 0.000 0.214 123 L C 0.606 177.482 176.870 0.010 0.000 1.119 123 L CA 0.847 55.695 54.840 0.014 0.000 0.809 123 L CB 0.283 42.363 42.059 0.034 0.000 0.933 123 L HN -0.282 7.910 8.230 -0.035 0.017 0.449 124 G N -5.057 103.740 108.800 -0.005 0.000 2.164 124 G HA2 -0.205 nan 3.960 nan 0.000 0.154 124 G HA3 -0.205 nan 3.960 nan 0.000 0.154 124 G C -0.226 174.671 174.900 -0.004 0.000 1.014 124 G CA -0.660 44.440 45.100 -0.001 0.000 0.683 124 G HN -0.773 7.345 8.290 -0.020 0.160 0.500 125 G N 0.058 108.847 108.800 -0.019 0.000 2.753 125 G HA2 0.515 nan 3.960 nan 0.000 0.285 125 G HA3 0.515 nan 3.960 nan 0.000 0.285 125 G C -1.885 172.995 174.900 -0.033 0.000 1.344 125 G CA -1.045 44.044 45.100 -0.019 0.000 1.050 125 G HN -0.062 8.207 8.290 -0.034 0.000 0.532 126 T N -4.542 109.996 114.554 -0.027 0.000 2.908 126 T HA 0.195 nan 4.350 nan 0.000 0.290 126 T C 0.397 175.078 174.700 -0.033 0.000 1.034 126 T CA -1.399 60.686 62.100 -0.025 0.000 1.010 126 T CB 2.203 71.067 68.868 -0.007 0.000 1.068 126 T HN -0.041 8.191 8.240 -0.015 0.000 0.481 127 T N 3.671 118.207 114.554 -0.029 0.000 2.853 127 T HA -0.061 nan 4.350 nan 0.000 0.298 127 T C -0.725 173.976 174.700 0.003 0.000 0.978 127 T CA 0.892 62.979 62.100 -0.022 0.000 1.152 127 T CB 0.270 69.138 68.868 -0.000 0.000 0.914 127 T HN 0.205 8.431 8.240 -0.022 0.000 0.539 128 D N 5.227 125.634 120.400 0.012 0.000 2.422 128 D HA 0.059 nan 4.640 nan 0.000 0.227 128 D C 0.609 176.917 176.300 0.014 0.000 1.190 128 D CA -1.309 52.704 54.000 0.022 0.000 0.905 128 D CB 0.383 41.207 40.800 0.040 0.000 1.034 128 D HN 0.168 8.545 8.370 0.012 0.000 0.507 129 Q N 5.754 125.562 119.800 0.014 0.000 2.152 129 Q HA -0.422 nan 4.340 nan 0.000 0.206 129 Q C 1.830 177.825 176.000 -0.009 0.000 0.985 129 Q CA 2.838 58.646 55.803 0.008 0.000 0.863 129 Q CB -0.125 28.627 28.738 0.023 0.000 0.904 129 Q HN 0.158 8.438 8.270 0.017 0.000 0.422 130 K N -0.376 120.023 120.400 -0.002 0.000 2.034 130 K HA -0.336 nan 4.320 nan 0.000 0.214 130 K C 2.060 178.648 176.600 -0.020 0.000 1.051 130 K CA 3.510 59.792 56.287 -0.008 0.000 0.931 130 K CB -0.165 32.336 32.500 0.000 0.000 0.715 130 K HN -0.473 7.915 8.250 0.006 -0.135 0.446 131 V N -5.116 114.790 119.914 -0.012 0.000 2.809 131 V HA -0.067 nan 4.120 nan 0.000 0.256 131 V C 1.646 177.705 176.094 -0.058 0.000 1.080 131 V CA 3.091 65.379 62.300 -0.019 0.000 1.102 131 V CB -0.750 31.081 31.823 0.014 0.000 0.705 131 V HN -0.430 7.761 8.190 0.001 0.000 0.475 132 V N 2.007 121.872 119.914 -0.082 0.000 2.379 132 V HA -0.341 nan 4.120 nan 0.000 0.245 132 V C 2.052 178.023 176.094 -0.205 0.000 1.044 132 V CA 3.814 66.006 62.300 -0.181 0.000 1.036 132 V CB -0.843 30.854 31.823 -0.210 0.000 0.664 132 V HN -0.312 7.691 8.190 -0.054 0.155 0.453 133 D N -0.698 119.628 120.400 -0.124 0.000 2.123 133 D HA -0.192 nan 4.640 nan 0.000 0.200 133 D C 2.525 178.776 176.300 -0.081 0.000 0.976 133 D CA 3.605 57.547 54.000 -0.095 0.000 0.831 133 D CB -0.495 40.277 40.800 -0.046 0.000 0.974 133 D HN 0.206 8.524 8.370 -0.086 0.000 0.469 134 E N 0.124 120.284 120.200 -0.066 0.000 2.051 134 E HA -0.362 nan 4.350 nan 0.000 0.192 134 E C 2.410 178.967 176.600 -0.070 0.000 0.991 134 E CA 3.260 59.628 56.400 -0.054 0.000 0.799 134 E CB -0.077 29.599 29.700 -0.039 0.000 0.748 134 E HN -0.197 8.127 8.360 -0.061 0.000 0.449 135 N N -0.677 117.967 118.700 -0.092 0.000 2.459 135 N HA -0.178 nan 4.740 nan 0.000 0.181 135 N C 2.098 177.523 175.510 -0.141 0.000 1.046 135 N CA 2.868 55.852 53.050 -0.110 0.000 0.904 135 N CB -0.052 38.367 38.487 -0.114 0.000 0.964 135 N HN -0.490 7.835 8.380 -0.093 0.000 0.444 136 L N 0.296 121.425 121.223 -0.157 0.000 2.156 136 L HA -0.243 nan 4.340 nan 0.000 0.208 136 L C 1.113 177.926 176.870 -0.096 0.000 1.095 136 L CA 2.899 57.641 54.840 -0.163 0.000 0.770 136 L CB -0.457 41.487 42.059 -0.191 0.000 0.914 136 L HN -0.273 7.732 8.230 -0.156 0.131 0.439 137 E N -0.820 119.337 120.200 -0.072 0.000 2.046 137 E HA -0.376 nan 4.350 nan 0.000 0.190 137 E C 2.442 179.016 176.600 -0.044 0.000 0.982 137 E CA 3.426 59.802 56.400 -0.040 0.000 0.800 137 E CB -0.280 29.402 29.700 -0.030 0.000 0.756 137 E HN -0.433 7.762 8.360 -0.078 0.118 0.449 138 K N -1.087 119.276 120.400 -0.061 0.000 2.103 138 K HA -0.316 nan 4.320 nan 0.000 0.207 138 K C 2.751 179.301 176.600 -0.083 0.000 1.048 138 K CA 2.996 59.246 56.287 -0.062 0.000 0.930 138 K CB -0.105 32.355 32.500 -0.067 0.000 0.716 138 K HN -0.546 7.664 8.250 -0.066 0.000 0.444 139 L N -0.865 120.286 121.223 -0.121 0.000 2.056 139 L HA -0.298 nan 4.340 nan 0.000 0.207 139 L C 1.094 177.871 176.870 -0.155 0.000 1.078 139 L CA 2.820 57.557 54.840 -0.172 0.000 0.749 139 L CB -0.258 41.665 42.059 -0.228 0.000 0.901 139 L HN -0.149 7.998 8.230 -0.123 0.009 0.433 140 K N -1.330 119.018 120.400 -0.087 0.000 2.103 140 K HA -0.479 nan 4.320 nan 0.000 0.207 140 K C 2.302 178.869 176.600 -0.055 0.000 1.048 140 K CA 3.948 60.214 56.287 -0.035 0.000 0.930 140 K CB -0.468 32.089 32.500 0.095 0.000 0.716 140 K HN -0.480 7.730 8.250 -0.066 0.000 0.444 141 K N -1.851 118.531 120.400 -0.031 0.000 2.147 141 K HA -0.257 nan 4.320 nan 0.000 0.205 141 K C 2.490 179.079 176.600 -0.018 0.000 1.049 141 K CA 3.087 59.370 56.287 -0.007 0.000 0.936 141 K CB -0.204 32.295 32.500 -0.001 0.000 0.722 141 K HN -0.638 7.582 8.250 -0.032 0.010 0.446 142 V N 0.396 120.275 119.914 -0.058 0.000 2.407 142 V HA -0.254 nan 4.120 nan 0.000 0.245 142 V C 1.689 177.735 176.094 -0.079 0.000 1.041 142 V CA 3.656 65.944 62.300 -0.021 0.000 1.040 142 V CB -0.495 31.291 31.823 -0.061 0.000 0.671 142 V HN -0.480 7.526 8.190 -0.089 0.131 0.455 143 L N -0.909 120.131 121.223 -0.305 0.000 2.046 143 L HA -0.478 nan 4.340 nan 0.000 0.208 143 L C 2.026 178.610 176.870 -0.476 0.000 1.077 143 L CA 3.621 58.123 54.840 -0.563 0.000 0.747 143 L CB -0.630 40.772 42.059 -1.095 0.000 0.896 143 L HN 0.304 8.284 8.230 -0.298 0.071 0.432 144 E N -1.795 118.235 120.200 -0.283 0.000 2.204 144 E HA -0.317 nan 4.350 nan 0.000 0.195 144 E C 2.374 179.021 176.600 0.079 0.000 0.990 144 E CA 2.922 59.358 56.400 0.060 0.000 0.821 144 E CB -0.756 29.063 29.700 0.199 0.000 0.750 144 E HN 0.201 8.411 8.360 -0.250 0.000 0.477 145 V N 0.655 120.623 119.914 0.089 0.000 2.535 145 V HA -0.237 nan 4.120 nan 0.000 0.246 145 V C 2.137 178.321 176.094 0.151 0.000 1.045 145 V CA 3.622 66.002 62.300 0.134 0.000 1.058 145 V CB -0.970 30.957 31.823 0.175 0.000 0.689 145 V HN -0.737 7.365 8.190 0.066 0.127 0.461 146 Y N -0.365 119.892 120.300 -0.073 0.000 2.224 146 Y HA -0.452 nan 4.550 nan 0.000 0.289 146 Y C 1.861 177.636 175.900 -0.208 0.000 1.146 146 Y CA 2.802 60.792 58.100 -0.184 0.000 1.182 146 Y CB -0.878 37.425 38.460 -0.260 0.000 0.983 146 Y HN 0.078 8.497 8.280 0.367 0.082 0.524 147 E N -0.226 120.007 120.200 0.056 0.000 2.038 147 E HA -0.461 nan 4.350 nan 0.000 0.195 147 E C 2.046 178.616 176.600 -0.050 0.000 1.000 147 E CA 2.813 59.256 56.400 0.072 0.000 0.803 147 E CB -0.612 29.232 29.700 0.241 0.000 0.750 147 E HN 0.258 8.549 8.360 0.073 0.114 0.448 148 A N -1.615 121.185 122.820 -0.034 0.000 1.908 148 A HA -0.294 nan 4.320 nan 0.000 0.218 148 A C 2.347 179.840 177.584 -0.152 0.000 1.181 148 A CA 2.943 54.933 52.037 -0.080 0.000 0.627 148 A CB -0.622 18.366 19.000 -0.019 0.000 0.818 148 A HN -0.547 7.617 8.150 0.024 0.000 0.445 149 R N -1.098 119.293 120.500 -0.182 0.000 2.073 149 R HA -0.236 nan 4.340 nan 0.000 0.234 149 R C 2.145 178.225 176.300 -0.366 0.000 1.134 149 R CA 2.179 58.097 56.100 -0.304 0.000 0.952 149 R CB -0.370 29.619 30.300 -0.518 0.000 0.850 149 R HN -0.371 7.816 8.270 -0.138 0.000 0.433 150 L N -2.441 118.557 121.223 -0.374 0.000 2.456 150 L HA -0.193 nan 4.340 nan 0.000 0.224 150 L C 1.939 178.648 176.870 -0.268 0.000 1.148 150 L CA 2.398 57.042 54.840 -0.327 0.000 0.825 150 L CB -0.608 41.279 42.059 -0.286 0.000 0.937 150 L HN 0.377 8.297 8.230 -0.341 0.106 0.450 151 T N -0.883 113.427 114.554 -0.405 0.000 2.852 151 T HA -0.095 nan 4.350 nan 0.000 0.256 151 T C 1.300 175.846 174.700 -0.256 0.000 1.038 151 T CA 2.626 64.388 62.100 -0.564 0.000 1.141 151 T CB -0.115 68.375 68.868 -0.630 0.000 0.869 151 T HN -0.350 7.514 8.240 -0.358 0.161 0.439 152 K N -0.262 120.011 120.400 -0.212 0.000 2.062 152 K HA -0.042 nan 4.320 nan 0.000 0.205 152 K C 0.588 177.106 176.600 -0.136 0.000 1.051 152 K CA 0.810 57.011 56.287 -0.143 0.000 0.941 152 K CB 0.156 32.581 32.500 -0.126 0.000 0.719 152 K HN -0.325 7.783 8.250 -0.236 0.000 0.440 153 C N -2.504 116.682 119.300 -0.190 0.000 2.454 153 C HA 0.257 nan 4.460 nan 0.000 0.336 153 C C 0.077 174.948 174.990 -0.200 0.000 1.189 153 C CA -1.145 57.761 59.018 -0.187 0.000 1.877 153 C CB 2.573 30.160 27.740 -0.255 0.000 2.348 153 C HN -0.188 7.898 8.230 -0.239 0.000 0.508 154 K N 2.011 122.312 120.400 -0.163 0.000 2.155 154 K HA -0.153 nan 4.320 nan 0.000 0.203 154 K C -0.800 175.504 176.600 -0.494 0.000 1.052 154 K CA 2.380 58.505 56.287 -0.271 0.000 0.948 154 K CB 0.818 33.217 32.500 -0.168 0.000 0.728 154 K HN 0.383 8.868 8.250 -0.105 -0.299 0.448 155 Y N -6.982 113.202 120.300 -0.194 0.000 2.805 155 Y HA 0.175 nan 4.550 nan 0.000 0.323 155 Y C 0.930 176.528 175.900 -0.503 0.000 1.279 155 Y CA -1.527 56.446 58.100 -0.212 0.000 1.103 155 Y CB 2.600 40.963 38.460 -0.162 0.000 1.324 155 Y HN -0.233 7.961 8.280 -0.114 0.017 0.498 156 L N 1.309 122.294 121.223 -0.396 0.000 2.056 156 L HA -0.299 nan 4.340 nan 0.000 0.207 156 L C 1.047 177.306 176.870 -1.019 0.000 1.078 156 L CA 3.186 57.472 54.840 -0.923 0.000 0.749 156 L CB -0.015 41.547 42.059 -0.830 0.000 0.901 156 L HN 0.043 8.473 8.230 -0.087 -0.252 0.433 157 A N -6.863 115.577 122.820 -0.632 0.000 2.307 157 A HA 0.049 nan 4.320 nan 0.000 0.218 157 A C -0.434 176.818 177.584 -0.554 0.000 1.228 157 A CA -0.301 51.455 52.037 -0.467 0.000 0.857 157 A CB -0.008 18.887 19.000 -0.174 0.000 0.897 157 A HN 0.126 7.973 8.150 -0.506 0.000 0.495 158 G N -2.402 106.010 108.800 -0.646 0.000 2.347 158 G HA2 -0.057 nan 3.960 nan 0.000 0.224 158 G HA3 -0.057 nan 3.960 nan 0.000 0.224 158 G C -2.238 172.460 174.900 -0.336 0.000 1.318 158 G CA -0.268 44.571 45.100 -0.434 0.000 1.016 158 G HN -0.773 7.097 8.290 -0.591 0.066 0.469 159 D N 1.472 121.851 120.400 -0.035 0.000 3.071 159 D HA 0.321 nan 4.640 nan 0.000 0.259 159 D C -1.247 175.263 176.300 0.350 0.000 1.331 159 D CA -0.060 54.043 54.000 0.171 0.000 0.861 159 D CB -0.928 39.974 40.800 0.171 0.000 1.059 159 D HN 0.290 8.770 8.370 0.183 0.000 0.486 160 F N -5.840 114.218 119.950 0.181 0.000 2.665 160 F HA 0.131 nan 4.527 nan 0.000 0.308 160 F C -2.426 173.087 175.800 -0.478 0.000 1.112 160 F CA -1.777 56.165 58.000 -0.096 0.000 0.972 160 F CB 1.459 40.422 39.000 -0.063 0.000 1.295 160 F HN -1.038 6.926 8.300 -0.434 0.076 0.440 161 L N 2.512 123.315 121.223 -0.699 0.000 2.380 161 L HA 0.201 nan 4.340 nan 0.000 0.273 161 L C -1.551 175.213 176.870 -0.177 0.000 1.138 161 L CA -0.070 54.303 54.840 -0.778 0.000 0.832 161 L CB 1.112 42.785 42.059 -0.644 0.000 1.124 161 L HN 0.093 8.058 8.230 -0.440 0.000 0.454 162 S N 1.876 117.516 115.700 -0.100 0.000 2.685 162 S HA 0.369 nan 4.470 nan 0.000 0.282 162 S C -0.237 174.406 174.600 0.072 0.000 1.159 162 S CA -1.736 56.501 58.200 0.061 0.000 0.833 162 S CB 3.077 66.365 63.200 0.147 0.000 1.151 162 S HN -0.162 8.312 8.310 -0.146 -0.252 0.485 163 L N 1.285 122.567 121.223 0.098 0.000 2.127 163 L HA -0.352 nan 4.340 nan 0.000 0.211 163 L C 0.896 177.864 176.870 0.164 0.000 1.089 163 L CA 2.951 57.856 54.840 0.108 0.000 0.757 163 L CB -0.201 41.914 42.059 0.094 0.000 0.899 163 L HN 0.323 8.615 8.230 0.103 0.000 0.434 164 A N -2.193 120.743 122.820 0.193 0.000 1.917 164 A HA -0.493 nan 4.320 nan 0.000 0.219 164 A C 1.856 179.702 177.584 0.436 0.000 1.182 164 A CA 3.414 55.627 52.037 0.292 0.000 0.633 164 A CB -1.225 17.951 19.000 0.293 0.000 0.819 164 A HN 0.423 8.646 8.150 0.165 0.026 0.448 165 D N -1.150 119.451 120.400 0.336 0.000 2.091 165 D HA -0.231 nan 4.640 nan 0.000 0.199 165 D C 2.728 179.265 176.300 0.395 0.000 0.980 165 D CA 3.503 57.764 54.000 0.435 0.000 0.831 165 D CB -0.187 40.816 40.800 0.339 0.000 0.987 165 D HN -0.653 7.836 8.370 0.216 0.010 0.460 166 L N -0.086 121.276 121.223 0.230 0.000 2.081 166 L HA -0.439 nan 4.340 nan 0.000 0.212 166 L C 2.498 179.502 176.870 0.223 0.000 1.080 166 L CA 3.085 58.029 54.840 0.174 0.000 0.754 166 L CB -0.486 41.632 42.059 0.098 0.000 0.893 166 L HN -0.591 7.744 8.230 0.176 0.000 0.433 167 N N -0.896 117.948 118.700 0.240 0.000 2.519 167 N HA -0.241 nan 4.740 nan 0.000 0.186 167 N C 1.796 177.400 175.510 0.157 0.000 1.062 167 N CA 2.673 55.823 53.050 0.168 0.000 0.910 167 N CB -0.712 37.838 38.487 0.105 0.000 0.958 167 N HN 0.161 8.681 8.380 0.251 0.011 0.445 168 H N -0.657 118.539 119.070 0.210 0.000 2.553 168 H HA 0.047 nan 4.556 nan 0.000 0.265 168 H C 1.943 177.386 175.328 0.190 0.000 0.964 168 H CA 2.327 58.498 56.048 0.205 0.000 1.156 168 H CB -0.001 29.890 29.762 0.214 0.000 1.411 168 H HN -0.130 8.295 8.280 0.545 0.182 0.558 169 V N 0.447 120.566 119.914 0.342 0.000 2.220 169 V HA -0.558 nan 4.120 nan 0.000 0.246 169 V C 1.337 177.603 176.094 0.287 0.000 1.049 169 V CA 5.195 67.716 62.300 0.369 0.000 1.003 169 V CB -0.769 31.220 31.823 0.276 0.000 0.634 169 V HN 0.128 8.331 8.190 0.318 0.178 0.444 170 S N -1.281 114.559 115.700 0.234 0.000 2.359 170 S HA -0.455 nan 4.470 nan 0.000 0.223 170 S C 1.971 176.668 174.600 0.163 0.000 1.039 170 S CA 3.525 61.864 58.200 0.231 0.000 1.042 170 S CB -0.523 62.845 63.200 0.280 0.000 0.915 170 S HN 0.218 8.661 8.310 0.222 0.000 0.439 171 V N -4.097 115.858 119.914 0.069 0.000 2.358 171 V HA -0.246 nan 4.120 nan 0.000 0.246 171 V C 1.952 177.979 176.094 -0.113 0.000 1.047 171 V CA 2.888 65.083 62.300 -0.176 0.000 1.035 171 V CB -1.239 30.450 31.823 -0.224 0.000 0.658 171 V HN 0.041 8.309 8.190 0.130 0.000 0.452 172 T N 3.872 118.407 114.554 -0.033 0.000 2.821 172 T HA -0.287 nan 4.350 nan 0.000 0.267 172 T C 1.795 176.445 174.700 -0.084 0.000 1.046 172 T CA 4.164 66.149 62.100 -0.193 0.000 1.139 172 T CB -0.687 67.756 68.868 -0.707 0.000 0.871 172 T HN -0.579 7.692 8.240 0.051 0.000 0.454 173 L N 1.066 122.333 121.223 0.074 0.000 2.043 173 L HA -0.261 nan 4.340 nan 0.000 0.212 173 L C 1.512 178.514 176.870 0.220 0.000 1.075 173 L CA 2.973 57.967 54.840 0.258 0.000 0.752 173 L CB -0.681 41.537 42.059 0.265 0.000 0.891 173 L HN 0.255 8.539 8.230 0.091 0.000 0.432 174 C N -1.989 117.383 119.300 0.120 0.000 2.440 174 C HA -0.148 nan 4.460 nan 0.000 0.278 174 C C 2.501 177.525 174.990 0.057 0.000 1.295 174 C CA 2.457 61.520 59.018 0.076 0.000 1.738 174 C CB -0.907 26.803 27.740 -0.049 0.000 1.987 174 C HN -0.527 7.672 8.230 0.078 0.079 0.492 175 L N 1.172 122.416 121.223 0.035 0.000 2.083 175 L HA -0.283 nan 4.340 nan 0.000 0.209 175 L C 1.598 178.510 176.870 0.070 0.000 1.083 175 L CA 3.376 58.231 54.840 0.025 0.000 0.752 175 L CB -0.415 41.636 42.059 -0.012 0.000 0.899 175 L HN -0.187 7.934 8.230 0.005 0.112 0.433 176 F N -2.030 117.925 119.950 0.009 0.000 2.802 176 F HA -0.154 nan 4.527 nan 0.000 0.302 176 F C 0.282 176.121 175.800 0.064 0.000 1.211 176 F CA 1.558 59.599 58.000 0.068 0.000 1.431 176 F CB -0.959 38.142 39.000 0.169 0.000 1.114 176 F HN -0.196 8.300 8.300 0.492 0.099 0.567 177 A N -2.852 120.052 122.820 0.140 0.000 2.508 177 A HA 0.181 nan 4.320 nan 0.000 0.257 177 A C -1.014 176.589 177.584 0.032 0.000 1.226 177 A CA 0.227 52.321 52.037 0.094 0.000 0.947 177 A CB 0.458 19.526 19.000 0.115 0.000 1.079 177 A HN -0.310 7.699 8.150 0.124 0.216 0.531 178 T N -3.604 110.946 114.554 -0.007 0.000 2.926 178 T HA 0.503 nan 4.350 nan 0.000 0.289 178 T C -1.877 172.710 174.700 -0.188 0.000 1.054 178 T CA -3.083 58.991 62.100 -0.045 0.000 1.015 178 T CB 0.305 69.225 68.868 0.087 0.000 1.167 178 T HN -0.335 7.739 8.240 -0.016 0.156 0.526 179 P HA 0.065 nan 4.420 nan 0.000 0.239 179 P C -0.534 176.399 177.300 -0.612 0.000 1.184 179 P CA 1.225 64.025 63.100 -0.500 0.000 0.760 179 P CB -0.075 31.270 31.700 -0.592 0.000 0.884 180 Y N -1.959 118.269 120.300 -0.120 0.000 2.466 180 Y HA -0.038 nan 4.550 nan 0.000 0.272 180 Y C 1.198 176.974 175.900 -0.206 0.000 1.169 180 Y CA -0.541 57.479 58.100 -0.134 0.000 1.285 180 Y CB -1.551 36.840 38.460 -0.114 0.000 1.078 180 Y HN -0.640 7.357 8.280 -0.323 0.090 0.523 181 A N -0.521 122.143 122.820 -0.259 0.000 2.178 181 A HA -0.266 nan 4.320 nan 0.000 0.218 181 A C 1.250 178.576 177.584 -0.430 0.000 1.157 181 A CA 2.596 54.271 52.037 -0.602 0.000 0.689 181 A CB -1.348 17.063 19.000 -0.981 0.000 0.787 181 A HN -0.542 7.390 8.150 -0.264 0.059 0.465 182 S N -2.233 113.343 115.700 -0.207 0.000 2.481 182 S HA -0.155 nan 4.470 nan 0.000 0.231 182 S C 1.971 176.565 174.600 -0.011 0.000 0.996 182 S CA 2.171 60.313 58.200 -0.096 0.000 0.942 182 S CB 0.297 63.453 63.200 -0.073 0.000 0.768 182 S HN -0.328 7.808 8.310 -0.183 0.064 0.520 183 V N -0.471 119.458 119.914 0.024 0.000 2.392 183 V HA -0.293 nan 4.120 nan 0.000 0.249 183 V C 1.462 177.690 176.094 0.223 0.000 1.059 183 V CA 2.824 65.196 62.300 0.120 0.000 1.051 183 V CB -1.206 30.693 31.823 0.127 0.000 0.658 183 V HN -0.165 7.986 8.190 -0.004 0.036 0.455 184 L N -1.243 120.098 121.223 0.197 0.000 2.265 184 L HA -0.293 nan 4.340 nan 0.000 0.215 184 L C 2.311 179.338 176.870 0.262 0.000 1.117 184 L CA 2.853 57.882 54.840 0.315 0.000 0.782 184 L CB -0.968 41.297 42.059 0.342 0.000 0.914 184 L HN -0.453 7.817 8.230 0.091 0.014 0.441 185 D N 1.102 121.585 120.400 0.138 0.000 2.218 185 D HA -0.245 nan 4.640 nan 0.000 0.204 185 D C 1.052 177.348 176.300 -0.006 0.000 0.976 185 D CA 2.965 57.009 54.000 0.072 0.000 0.853 185 D CB -0.792 40.027 40.800 0.032 0.000 0.939 185 D HN -0.119 8.151 8.370 0.103 0.161 0.481 186 A N -2.270 120.479 122.820 -0.118 0.000 2.208 186 A HA -0.085 nan 4.320 nan 0.000 0.209 186 A C -0.089 177.166 177.584 -0.547 0.000 1.161 186 A CA 1.030 52.843 52.037 -0.373 0.000 0.782 186 A CB 0.844 19.514 19.000 -0.549 0.000 0.816 186 A HN -0.656 7.434 8.150 -0.058 0.026 0.477 187 Y N -1.793 118.559 120.300 0.087 0.000 2.805 187 Y HA 0.375 nan 4.550 nan 0.000 0.339 187 Y C -2.409 173.570 175.900 0.131 0.000 1.012 187 Y CA -3.082 55.085 58.100 0.111 0.000 1.262 187 Y CB -0.628 37.901 38.460 0.114 0.000 1.100 187 Y HN -0.399 7.739 8.280 0.094 0.199 0.559 188 P HA -0.303 nan 4.420 nan 0.000 0.214 188 P C 1.232 178.574 177.300 0.070 0.000 1.163 188 P CA 3.304 66.458 63.100 0.090 0.000 0.889 188 P CB 0.099 31.804 31.700 0.008 0.000 0.790 189 H N -2.907 116.234 119.070 0.118 0.000 2.428 189 H HA -0.144 nan 4.556 nan 0.000 0.296 189 H C 2.752 178.167 175.328 0.145 0.000 1.062 189 H CA 4.385 60.486 56.048 0.088 0.000 1.350 189 H CB -0.191 29.583 29.762 0.020 0.000 1.403 189 H HN -0.665 8.271 8.280 0.404 -0.414 0.533 190 V N 0.464 120.559 119.914 0.303 0.000 2.453 190 V HA -0.423 nan 4.120 nan 0.000 0.247 190 V C 1.473 177.859 176.094 0.487 0.000 1.048 190 V CA 4.465 66.958 62.300 0.321 0.000 1.049 190 V CB -0.965 31.012 31.823 0.255 0.000 0.672 190 V HN -0.117 8.481 8.190 0.324 -0.214 0.457 191 K N -0.362 120.269 120.400 0.385 0.000 2.057 191 K HA -0.346 nan 4.320 nan 0.000 0.206 191 K C 1.864 178.657 176.600 0.320 0.000 1.050 191 K CA 3.460 59.977 56.287 0.383 0.000 0.935 191 K CB -0.120 32.551 32.500 0.287 0.000 0.715 191 K HN 0.176 8.548 8.250 0.331 0.077 0.439 192 A N -1.136 121.816 122.820 0.219 0.000 1.902 192 A HA -0.234 nan 4.320 nan 0.000 0.217 192 A C 1.533 179.213 177.584 0.159 0.000 1.181 192 A CA 3.004 55.115 52.037 0.124 0.000 0.623 192 A CB -1.075 17.945 19.000 0.033 0.000 0.818 192 A HN -0.087 8.179 8.150 0.193 0.000 0.443 193 W N -0.471 120.850 121.300 0.035 0.000 2.338 193 W HA -0.392 nan 4.660 nan 0.000 0.304 193 W C 1.211 177.793 176.519 0.106 0.000 1.212 193 W CA 3.882 61.237 57.345 0.016 0.000 1.264 193 W CB -0.009 29.463 29.460 0.020 0.000 1.142 193 W HN -0.384 8.045 8.180 0.416 0.000 0.512 194 W N -1.111 120.170 121.300 -0.031 0.000 2.379 194 W HA -0.527 nan 4.660 nan 0.000 0.307 194 W C 1.518 177.862 176.519 -0.291 0.000 1.200 194 W CA 2.413 59.565 57.345 -0.321 0.000 1.297 194 W CB 0.530 29.937 29.460 -0.087 0.000 1.140 194 W HN -0.182 8.291 8.180 0.625 0.083 0.507 195 S N -1.051 114.517 115.700 -0.220 0.000 2.382 195 S HA -0.379 nan 4.470 nan 0.000 0.228 195 S C 2.640 177.039 174.600 -0.336 0.000 1.027 195 S CA 4.044 62.060 58.200 -0.307 0.000 0.991 195 S CB -0.639 62.505 63.200 -0.093 0.000 0.823 195 S HN -0.078 8.267 8.310 0.058 0.000 0.469 196 G N 0.659 109.304 108.800 -0.258 0.000 2.418 196 G HA2 -0.239 nan 3.960 nan 0.000 0.217 196 G HA3 -0.239 nan 3.960 nan 0.000 0.217 196 G C 1.755 176.473 174.900 -0.302 0.000 1.158 196 G CA 1.717 46.685 45.100 -0.219 0.000 0.771 196 G HN -0.033 8.136 8.290 -0.188 0.008 0.545 197 L N 2.085 123.017 121.223 -0.485 0.000 2.093 197 L HA -0.312 nan 4.340 nan 0.000 0.208 197 L C 2.095 178.600 176.870 -0.609 0.000 1.085 197 L CA 2.353 56.866 54.840 -0.544 0.000 0.755 197 L CB -0.072 41.541 42.059 -0.744 0.000 0.904 197 L HN -0.509 7.306 8.230 -0.563 0.077 0.435 198 M N -0.957 118.135 119.600 -0.847 0.000 2.267 198 M HA -0.318 nan 4.480 nan 0.000 0.263 198 M C 0.779 176.840 176.300 -0.399 0.000 1.063 198 M CA 2.973 57.831 55.300 -0.737 0.000 1.090 198 M CB 0.013 32.110 32.600 -0.837 0.000 1.392 198 M HN -0.008 7.680 8.290 -1.004 0.000 0.422 199 E N -2.449 117.563 120.200 -0.314 0.000 2.502 199 E HA -0.045 nan 4.350 nan 0.000 0.194 199 E C -0.465 176.043 176.600 -0.153 0.000 1.062 199 E CA 0.007 56.291 56.400 -0.194 0.000 0.867 199 E CB -0.120 29.488 29.700 -0.152 0.000 0.888 199 E HN -0.614 7.502 8.360 -0.346 0.036 0.510 200 R N 0.141 120.535 120.500 -0.176 0.000 2.410 200 R HA 0.286 nan 4.340 nan 0.000 0.288 200 R C -0.612 175.628 176.300 -0.099 0.000 1.051 200 R CA -2.334 53.693 56.100 -0.121 0.000 1.021 200 R CB -0.359 29.867 30.300 -0.124 0.000 1.032 200 R HN -0.471 7.473 8.270 -0.240 0.182 0.481 201 P HA -0.084 nan 4.420 nan 0.000 0.219 201 P C 0.621 177.904 177.300 -0.029 0.000 1.150 201 P CA 2.680 65.754 63.100 -0.043 0.000 0.814 201 P CB 0.035 31.718 31.700 -0.028 0.000 0.787 202 S N -2.105 113.579 115.700 -0.027 0.000 2.359 202 S HA -0.335 nan 4.470 nan 0.000 0.224 202 S C 2.009 176.604 174.600 -0.007 0.000 1.035 202 S CA 3.507 61.704 58.200 -0.005 0.000 1.018 202 S CB -0.887 62.309 63.200 -0.007 0.000 0.876 202 S HN 0.110 8.398 8.310 -0.036 0.000 0.448 203 V N -2.815 117.070 119.914 -0.048 0.000 2.667 203 V HA -0.073 nan 4.120 nan 0.000 0.252 203 V C 1.485 177.553 176.094 -0.044 0.000 1.065 203 V CA 2.193 64.462 62.300 -0.052 0.000 1.083 203 V CB -0.977 30.753 31.823 -0.155 0.000 0.692 203 V HN -0.603 7.541 8.190 -0.077 0.000 0.468 204 Q N 0.178 119.944 119.800 -0.056 0.000 2.245 204 Q HA -0.255 nan 4.340 nan 0.000 0.201 204 Q C 2.441 178.440 176.000 -0.002 0.000 0.955 204 Q CA 2.962 58.741 55.803 -0.039 0.000 0.870 204 Q CB -0.196 28.510 28.738 -0.053 0.000 0.945 204 Q HN -0.314 7.795 8.270 -0.068 0.120 0.461 205 K N 0.739 121.146 120.400 0.013 0.000 2.116 205 K HA -0.145 nan 4.320 nan 0.000 0.203 205 K C 2.136 178.772 176.600 0.060 0.000 1.052 205 K CA 2.521 58.831 56.287 0.037 0.000 0.952 205 K CB -0.263 32.268 32.500 0.051 0.000 0.729 205 K HN -0.175 7.957 8.250 0.005 0.122 0.446 206 V N -3.683 116.271 119.914 0.066 0.000 2.453 206 V HA -0.075 nan 4.120 nan 0.000 0.247 206 V C 1.632 177.780 176.094 0.089 0.000 1.048 206 V CA 2.925 65.278 62.300 0.088 0.000 1.049 206 V CB -0.986 30.893 31.823 0.095 0.000 0.672 206 V HN -0.538 7.683 8.190 0.052 0.000 0.457 207 A N -0.912 121.954 122.820 0.075 0.000 1.933 207 A HA -0.283 nan 4.320 nan 0.000 0.218 207 A C 2.095 179.721 177.584 0.070 0.000 1.175 207 A CA 3.006 55.092 52.037 0.082 0.000 0.628 207 A CB -0.917 18.119 19.000 0.059 0.000 0.814 207 A HN -0.144 8.040 8.150 0.057 0.000 0.444 208 A N -0.693 122.159 122.820 0.053 0.000 1.898 208 A HA -0.227 nan 4.320 nan 0.000 0.216 208 A C 1.501 179.116 177.584 0.052 0.000 1.181 208 A CA 2.348 54.412 52.037 0.045 0.000 0.620 208 A CB -0.545 18.474 19.000 0.032 0.000 0.819 208 A HN -0.550 7.538 8.150 0.046 0.090 0.442 209 L N -4.375 116.885 121.223 0.063 0.000 2.263 209 L HA -0.306 nan 4.340 nan 0.000 0.216 209 L C 0.661 177.570 176.870 0.065 0.000 1.111 209 L CA 1.734 56.613 54.840 0.065 0.000 0.773 209 L CB 0.007 42.117 42.059 0.084 0.000 0.906 209 L HN -0.219 7.962 8.230 0.068 0.089 0.439 210 M N 0.000 119.646 119.600 0.076 0.000 2.572 210 M HA 0.000 nan 4.480 nan 0.000 0.227 210 M CA 0.000 55.350 55.300 0.083 0.000 0.988 210 M CB 0.000 32.669 32.600 0.114 0.000 1.302 210 M HN 0.000 8.163 8.290 0.080 0.175 0.411