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 1s4d_1_G DATA FIRST_RESID 8 DATA SEQUENCE GLPALEKGSV WLVGAGPGDP GLLTLHAANA LRQADVIVHD ALVNEDCLKL DATA SEQUENCE ARPGAVLEFA GKRGGKPSPK QRDISLRLVE LARAGNRVLR LKGGDPFVFG DATA SEQUENCE RGGEEALTLV EHQVPFRIVP GITAGIGGLA YAGIPVTHRE VNHAVTFLTG DATA SEQUENCE HDSSGXXPDR INWQGIASGS PVIVMYMAMK HIGAITANLI AGGRSPDEPV DATA SEQUENCE AFVCNAATPQ QAVLETTLAR AEADVAAAGL EPPAIVVVGE VVRLRAALDW DATA SEQUENCE IGALDGRKLA 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 8 G C 0.000 174.933 174.900 0.055 0.000 0.946 8 G CA 0.000 45.118 45.100 0.031 0.000 0.502 9 L N 2.277 123.544 121.223 0.073 0.000 2.395 9 L HA 0.422 4.762 4.340 0.000 0.000 0.269 9 L C -1.844 175.145 176.870 0.199 0.000 1.133 9 L CA -1.743 53.182 54.840 0.142 0.000 0.812 9 L CB 0.673 42.809 42.059 0.129 0.000 1.125 9 L HN -0.081 nan 8.230 nan 0.000 0.452 10 P HA 0.067 nan 4.420 nan 0.000 0.266 10 P C -0.674 176.838 177.300 0.354 0.000 1.195 10 P CA -0.216 63.034 63.100 0.250 0.000 0.768 10 P CB 0.546 32.353 31.700 0.178 0.000 0.838 11 A N 3.295 126.257 122.820 0.237 0.000 2.371 11 A HA 0.242 4.562 4.320 0.000 0.000 0.257 11 A C 0.054 177.744 177.584 0.176 0.000 1.089 11 A CA -0.556 51.566 52.037 0.141 0.000 0.794 11 A CB -0.102 18.940 19.000 0.069 0.000 1.029 11 A HN 0.695 nan 8.150 nan 0.000 0.488 12 L N 2.624 123.718 121.223 -0.214 0.000 2.385 12 L HA 0.170 4.511 4.340 0.000 0.000 0.285 12 L C 0.084 176.850 176.870 -0.174 0.000 1.125 12 L CA -0.063 54.469 54.840 -0.513 0.000 0.890 12 L CB -0.161 41.242 42.059 -1.094 0.000 1.251 12 L HN 0.792 nan 8.230 nan 0.000 0.445 13 E N 3.682 123.898 120.200 0.027 0.000 2.373 13 E HA 0.061 4.411 4.350 0.000 0.000 0.267 13 E C -0.197 176.409 176.600 0.010 0.000 1.032 13 E CA -0.775 55.645 56.400 0.033 0.000 0.889 13 E CB 0.793 30.542 29.700 0.082 0.000 0.984 13 E HN 0.347 nan 8.360 nan 0.000 0.425 14 K N 1.207 121.605 120.400 -0.004 0.000 2.569 14 K HA -0.015 4.305 4.320 0.000 0.000 0.280 14 K C 0.801 177.415 176.600 0.022 0.000 0.984 14 K CA 0.486 56.772 56.287 -0.001 0.000 1.064 14 K CB -0.506 31.993 32.500 -0.001 0.000 0.866 14 K HN 0.732 nan 8.250 nan 0.000 0.492 15 G N 0.556 109.369 108.800 0.022 0.000 2.179 15 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 15 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 15 G C -0.017 174.924 174.900 0.069 0.000 1.010 15 G CA 0.699 45.823 45.100 0.039 0.000 0.736 15 G HN 1.348 nan 8.290 nan 0.000 0.513 16 S N -1.948 113.803 115.700 0.085 0.000 2.671 16 S HA 0.866 5.336 4.470 0.000 0.000 0.299 16 S C -0.580 174.124 174.600 0.174 0.000 1.116 16 S CA -0.361 57.932 58.200 0.155 0.000 0.912 16 S CB 3.246 66.572 63.200 0.210 0.000 1.130 16 S HN 1.088 nan 8.310 nan 0.000 0.501 17 V N 1.192 121.273 119.914 0.277 0.000 2.588 17 V HA 0.497 4.617 4.120 0.000 0.000 0.304 17 V C -1.489 174.903 176.094 0.496 0.000 1.042 17 V CA -0.606 61.858 62.300 0.273 0.000 0.877 17 V CB 1.448 33.378 31.823 0.178 0.000 0.996 17 V HN 0.923 nan 8.190 nan 0.000 0.425 18 W N 4.604 125.935 121.300 0.052 0.000 2.349 18 W HA 0.655 5.315 4.660 0.000 0.000 0.309 18 W C -0.327 176.204 176.519 0.020 0.000 1.083 18 W CA -1.514 55.855 57.345 0.040 0.000 1.224 18 W CB 0.994 30.453 29.460 -0.000 0.000 1.256 18 W HN 0.359 nan 8.180 nan 0.000 0.461 19 L N 4.709 126.050 121.223 0.197 0.000 2.325 19 L HA 0.363 4.703 4.340 0.000 0.000 0.284 19 L C -0.055 176.827 176.870 0.021 0.000 1.089 19 L CA -0.553 54.329 54.840 0.069 0.000 0.836 19 L CB -0.005 42.052 42.059 -0.003 0.000 1.184 19 L HN -0.021 nan 8.230 nan 0.000 0.444 20 V N 2.692 122.635 119.914 0.049 0.000 2.407 20 V HA 0.424 4.544 4.120 0.000 0.000 0.291 20 V C 0.771 176.872 176.094 0.012 0.000 1.018 20 V CA -0.673 61.657 62.300 0.051 0.000 0.842 20 V CB 1.673 33.578 31.823 0.135 0.000 0.996 20 V HN 0.834 nan 8.190 nan 0.000 0.426 21 G N 3.137 111.925 108.800 -0.019 0.000 2.380 21 G HA2 0.403 4.363 3.960 0.000 0.000 0.242 21 G HA3 0.403 4.363 3.960 0.000 0.000 0.242 21 G C 0.724 175.630 174.900 0.011 0.000 1.298 21 G CA 0.399 45.490 45.100 -0.014 0.000 0.878 21 G HN 1.091 nan 8.290 nan 0.000 0.542 22 A N 1.705 124.531 122.820 0.010 0.000 2.390 22 A HA 0.642 4.962 4.320 0.000 0.000 0.232 22 A C 1.554 179.142 177.584 0.006 0.000 1.233 22 A CA 1.112 53.155 52.037 0.010 0.000 0.907 22 A CB -0.571 18.432 19.000 0.004 0.000 0.967 22 A HN 2.493 nan 8.150 nan 0.000 0.512 23 G N 0.174 108.979 108.800 0.008 0.000 2.796 23 G HA2 -0.195 3.765 3.960 0.000 0.000 0.226 23 G HA3 -0.195 3.765 3.960 0.000 0.000 0.226 23 G C -1.304 173.590 174.900 -0.008 0.000 1.381 23 G CA -0.112 44.991 45.100 0.004 0.000 0.867 23 G HN 0.166 nan 8.290 nan 0.000 0.552 24 P HA 0.134 nan 4.420 nan 0.000 0.225 24 P C 1.357 178.617 177.300 -0.067 0.000 1.156 24 P CA 2.800 65.870 63.100 -0.050 0.000 0.787 24 P CB 0.199 31.838 31.700 -0.101 0.000 0.802 25 G N -0.975 107.778 108.800 -0.079 0.000 4.460 25 G HA2 -0.125 3.835 3.960 0.000 0.000 0.182 25 G HA3 -0.125 3.835 3.960 0.000 0.000 0.182 25 G C -0.606 174.257 174.900 -0.062 0.000 1.512 25 G CA -0.107 44.953 45.100 -0.067 0.000 0.856 25 G HN 0.294 nan 8.290 nan 0.000 0.289 26 D N 3.515 123.854 120.400 -0.102 0.000 2.502 26 D HA 0.173 4.813 4.640 0.000 0.000 0.249 26 D C -0.288 176.010 176.300 -0.003 0.000 1.188 26 D CA -0.924 53.050 54.000 -0.044 0.000 0.890 26 D CB 1.567 42.332 40.800 -0.059 0.000 1.140 26 D HN 0.179 nan 8.370 nan 0.000 0.505 27 P HA -0.082 nan 4.420 nan 0.000 0.222 27 P C 1.283 178.604 177.300 0.035 0.000 1.147 27 P CA 0.848 63.959 63.100 0.017 0.000 0.790 27 P CB 0.046 31.754 31.700 0.014 0.000 0.780 28 G N -0.216 108.620 108.800 0.060 0.000 2.559 28 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 28 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 28 G C 1.216 176.163 174.900 0.079 0.000 1.126 28 G CA 0.169 45.314 45.100 0.075 0.000 0.778 28 G HN 0.170 nan 8.290 nan 0.000 0.543 29 L N -0.099 121.166 121.223 0.070 0.000 2.567 29 L HA 0.396 4.736 4.340 0.000 0.000 0.225 29 L C 0.826 177.721 176.870 0.042 0.000 1.119 29 L CA -0.606 54.274 54.840 0.066 0.000 0.871 29 L CB -0.682 41.405 42.059 0.047 0.000 1.036 29 L HN 0.043 nan 8.230 nan 0.000 0.459 30 L N 0.667 121.911 121.223 0.034 0.000 2.525 30 L HA 0.030 4.370 4.340 0.000 0.000 0.278 30 L C 1.235 178.127 176.870 0.037 0.000 1.218 30 L CA 0.505 55.364 54.840 0.033 0.000 0.878 30 L CB 0.206 42.282 42.059 0.028 0.000 1.127 30 L HN 0.358 nan 8.230 nan 0.000 0.492 31 T N 0.873 115.454 114.554 0.045 0.000 2.860 31 T HA 0.184 4.534 4.350 0.000 0.000 0.299 31 T C 1.427 176.151 174.700 0.040 0.000 1.045 31 T CA -0.812 61.314 62.100 0.043 0.000 1.071 31 T CB 0.666 69.574 68.868 0.067 0.000 0.985 31 T HN 0.340 nan 8.240 nan 0.000 0.537 32 L N 1.207 122.425 121.223 -0.007 0.000 1.990 32 L HA -0.116 4.224 4.340 0.000 0.000 0.213 32 L C 2.814 179.691 176.870 0.013 0.000 1.072 32 L CA 1.872 56.690 54.840 -0.037 0.000 0.755 32 L CB -1.610 40.379 42.059 -0.117 0.000 0.889 32 L HN 0.796 nan 8.230 nan 0.000 0.432 33 H N -0.783 118.331 119.070 0.073 0.000 2.353 33 H HA -0.157 4.400 4.556 0.000 0.000 0.298 33 H C 2.092 177.531 175.328 0.185 0.000 1.103 33 H CA 1.621 57.755 56.048 0.143 0.000 1.293 33 H CB -0.356 29.457 29.762 0.086 0.000 1.372 33 H HN 0.386 nan 8.280 nan 0.000 0.501 34 A N 1.087 124.048 122.820 0.235 0.000 1.858 34 A HA -0.101 4.220 4.320 0.000 0.000 0.216 34 A C 2.770 180.418 177.584 0.105 0.000 1.190 34 A CA 2.044 54.178 52.037 0.162 0.000 0.617 34 A CB -1.035 18.025 19.000 0.101 0.000 0.827 34 A HN 0.449 nan 8.150 nan 0.000 0.443 35 A N 0.331 123.195 122.820 0.074 0.000 1.873 35 A HA -0.307 4.013 4.320 0.000 0.000 0.218 35 A C 2.005 179.612 177.584 0.039 0.000 1.193 35 A CA 2.495 54.556 52.037 0.040 0.000 0.629 35 A CB -0.951 18.064 19.000 0.026 0.000 0.826 35 A HN 0.618 nan 8.150 nan 0.000 0.447 36 N N 0.171 118.914 118.700 0.072 0.000 2.036 36 N HA -0.156 4.584 4.740 0.000 0.000 0.195 36 N C 1.746 177.254 175.510 -0.003 0.000 1.037 36 N CA 2.442 55.531 53.050 0.066 0.000 0.855 36 N CB -0.484 38.095 38.487 0.153 0.000 1.033 36 N HN 0.403 nan 8.380 nan 0.000 0.423 37 A N -0.008 122.819 122.820 0.011 0.000 1.933 37 A HA -0.053 4.267 4.320 0.000 0.000 0.218 37 A C 2.007 179.504 177.584 -0.144 0.000 1.175 37 A CA 0.883 52.802 52.037 -0.197 0.000 0.628 37 A CB -0.651 18.292 19.000 -0.095 0.000 0.814 37 A HN 0.327 nan 8.150 nan 0.000 0.444 38 L N -0.125 121.066 121.223 -0.053 0.000 2.187 38 L HA -0.113 4.227 4.340 0.000 0.000 0.213 38 L C 2.458 179.290 176.870 -0.063 0.000 1.100 38 L CA 1.605 56.415 54.840 -0.050 0.000 0.765 38 L CB -1.019 41.026 42.059 -0.023 0.000 0.904 38 L HN 0.411 nan 8.230 nan 0.000 0.437 39 R N -1.358 119.103 120.500 -0.064 0.000 2.193 39 R HA -0.050 4.290 4.340 0.000 0.000 0.213 39 R C 1.842 178.095 176.300 -0.078 0.000 1.055 39 R CA 0.684 56.749 56.100 -0.058 0.000 0.995 39 R CB 0.072 30.346 30.300 -0.042 0.000 0.893 39 R HN 0.522 nan 8.270 nan 0.000 0.459 40 Q N -0.251 119.476 119.800 -0.121 0.000 2.402 40 Q HA 0.246 4.586 4.340 0.000 0.000 0.231 40 Q C 0.159 176.071 176.000 -0.146 0.000 0.888 40 Q CA -0.121 55.598 55.803 -0.139 0.000 0.938 40 Q CB 0.738 29.361 28.738 -0.191 0.000 1.086 40 Q HN 0.137 nan 8.270 nan 0.000 0.543 41 A N 1.898 124.621 122.820 -0.162 0.000 2.566 41 A HA -0.082 4.238 4.320 0.000 0.000 0.245 41 A C 0.252 177.784 177.584 -0.087 0.000 1.056 41 A CA 0.121 52.073 52.037 -0.140 0.000 0.757 41 A CB 0.151 19.076 19.000 -0.125 0.000 0.979 41 A HN 0.169 nan 8.150 nan 0.000 0.508 42 D N 0.905 121.260 120.400 -0.075 0.000 2.123 42 D HA -0.012 4.628 4.640 0.000 0.000 0.200 42 D C 0.514 176.794 176.300 -0.033 0.000 0.976 42 D CA 1.649 55.620 54.000 -0.047 0.000 0.831 42 D CB 0.125 40.901 40.800 -0.040 0.000 0.974 42 D HN 0.340 nan 8.370 nan 0.000 0.469 43 V N 1.048 120.942 119.914 -0.032 0.000 2.623 43 V HA 0.368 4.488 4.120 0.000 0.000 0.304 43 V C -1.415 174.674 176.094 -0.009 0.000 1.054 43 V CA -0.733 61.559 62.300 -0.013 0.000 0.882 43 V CB 1.806 33.626 31.823 -0.005 0.000 1.002 43 V HN -0.116 nan 8.190 nan 0.000 0.424 44 I N 7.170 127.747 120.570 0.012 0.000 2.354 44 I HA 0.394 4.564 4.170 0.000 0.000 0.286 44 I C -0.349 175.815 176.117 0.077 0.000 1.007 44 I CA -0.749 60.569 61.300 0.030 0.000 1.167 44 I CB 1.885 39.896 38.000 0.018 0.000 1.320 44 I HN 0.362 nan 8.210 nan 0.000 0.458 45 V N 6.427 126.367 119.914 0.042 0.000 2.304 45 V HA 0.168 4.288 4.120 0.000 0.000 0.262 45 V C 0.302 176.386 176.094 -0.016 0.000 1.061 45 V CA -0.604 61.697 62.300 0.002 0.000 0.872 45 V CB -0.461 31.350 31.823 -0.020 0.000 1.077 45 V HN 0.646 nan 8.190 nan 0.000 0.480 46 H N 2.430 121.433 119.070 -0.112 0.000 2.483 46 H HA 0.640 5.196 4.556 0.000 0.000 0.338 46 H C -0.597 174.569 175.328 -0.269 0.000 1.152 46 H CA -0.946 55.002 56.048 -0.167 0.000 1.264 46 H CB 2.019 31.668 29.762 -0.189 0.000 1.510 46 H HN 0.600 nan 8.280 nan 0.000 0.530 47 D N 0.993 121.236 120.400 -0.263 0.000 2.507 47 D HA 0.304 4.944 4.640 0.000 0.000 0.280 47 D C 0.054 176.099 176.300 -0.426 0.000 1.219 47 D CA -0.785 53.015 54.000 -0.333 0.000 1.085 47 D CB -0.179 40.551 40.800 -0.117 0.000 1.134 47 D HN 0.750 nan 8.370 nan 0.000 0.583 48 A N -0.129 122.574 122.820 -0.194 0.000 2.519 48 A HA 0.202 4.522 4.320 0.000 0.000 0.275 48 A C 0.087 177.667 177.584 -0.005 0.000 1.082 48 A CA 0.223 52.261 52.037 0.002 0.000 0.841 48 A CB -1.371 17.706 19.000 0.127 0.000 0.984 48 A HN 0.423 nan 8.150 nan 0.000 0.531 49 L N 3.802 125.022 121.223 -0.005 0.000 2.282 49 L HA 0.216 4.556 4.340 0.000 0.000 0.288 49 L C 1.253 178.140 176.870 0.027 0.000 1.033 49 L CA -0.819 54.025 54.840 0.007 0.000 0.807 49 L CB 1.707 43.760 42.059 -0.011 0.000 1.209 49 L HN 0.546 nan 8.230 nan 0.000 0.423 50 V N 1.840 121.764 119.914 0.017 0.000 2.358 50 V HA -0.145 3.975 4.120 0.000 0.000 0.246 50 V C 0.655 176.753 176.094 0.006 0.000 1.047 50 V CA 1.293 63.602 62.300 0.015 0.000 1.035 50 V CB -0.574 31.251 31.823 0.004 0.000 0.658 50 V HN 0.739 nan 8.190 nan 0.000 0.452 51 N N 0.133 118.829 118.700 -0.007 0.000 2.446 51 N HA 0.240 4.980 4.740 0.000 0.000 0.265 51 N C 0.103 175.599 175.510 -0.024 0.000 0.975 51 N CA -0.191 52.852 53.050 -0.012 0.000 0.928 51 N CB 1.100 39.576 38.487 -0.018 0.000 1.160 51 N HN 0.202 nan 8.380 nan 0.000 0.495 52 E N 1.160 121.347 120.200 -0.022 0.000 2.330 52 E HA -0.050 4.300 4.350 0.000 0.000 0.210 52 E C -0.293 176.275 176.600 -0.053 0.000 1.256 52 E CA 0.246 56.616 56.400 -0.051 0.000 1.346 52 E CB 0.316 30.003 29.700 -0.022 0.000 1.308 52 E HN 0.574 nan 8.360 nan 0.000 0.441 53 D N -0.877 119.497 120.400 -0.043 0.000 2.615 53 D HA -0.061 4.580 4.640 0.000 0.000 0.259 53 D C 2.009 178.288 176.300 -0.035 0.000 0.999 53 D CA 0.414 54.396 54.000 -0.030 0.000 0.938 53 D CB 0.019 40.810 40.800 -0.015 0.000 1.121 53 D HN 0.351 nan 8.370 nan 0.000 0.487 54 C N 0.498 119.776 119.300 -0.037 0.000 2.432 54 C HA 0.103 4.563 4.460 0.000 0.000 0.282 54 C C 2.595 177.556 174.990 -0.049 0.000 1.388 54 C CA -0.110 58.888 59.018 -0.033 0.000 1.777 54 C CB -1.606 26.119 27.740 -0.025 0.000 1.882 54 C HN 0.238 nan 8.230 nan 0.000 0.520 55 L N 0.960 122.135 121.223 -0.080 0.000 2.187 55 L HA -0.169 4.171 4.340 0.000 0.000 0.213 55 L C 2.918 179.746 176.870 -0.070 0.000 1.100 55 L CA 1.542 56.321 54.840 -0.103 0.000 0.765 55 L CB -0.713 41.240 42.059 -0.178 0.000 0.904 55 L HN 0.387 nan 8.230 nan 0.000 0.437 56 K N 0.658 121.027 120.400 -0.053 0.000 2.173 56 K HA -0.193 4.127 4.320 0.000 0.000 0.207 56 K C 1.579 178.161 176.600 -0.030 0.000 1.046 56 K CA 1.515 57.780 56.287 -0.036 0.000 0.929 56 K CB -0.358 32.127 32.500 -0.025 0.000 0.720 56 K HN 0.400 nan 8.250 nan 0.000 0.453 57 L N -1.716 119.489 121.223 -0.029 0.000 2.672 57 L HA 0.310 4.650 4.340 0.000 0.000 0.236 57 L C 0.353 177.205 176.870 -0.030 0.000 1.186 57 L CA -0.331 54.494 54.840 -0.024 0.000 0.977 57 L CB 0.225 42.274 42.059 -0.016 0.000 1.203 57 L HN -0.204 nan 8.230 nan 0.000 0.448 58 A N 1.452 124.250 122.820 -0.037 0.000 2.310 58 A HA 0.537 4.857 4.320 0.000 0.000 0.300 58 A C 0.454 178.017 177.584 -0.035 0.000 1.269 58 A CA -0.671 51.342 52.037 -0.041 0.000 0.909 58 A CB -0.069 18.902 19.000 -0.048 0.000 1.144 58 A HN 0.605 nan 8.150 nan 0.000 0.540 59 R N 2.861 123.340 120.500 -0.035 0.000 2.485 59 R HA 0.212 4.552 4.340 0.000 0.000 0.304 59 R C -2.690 173.595 176.300 -0.025 0.000 0.934 59 R CA -0.442 55.641 56.100 -0.029 0.000 1.102 59 R CB -0.955 29.326 30.300 -0.030 0.000 0.906 59 R HN 0.348 nan 8.270 nan 0.000 0.407 60 P HA 0.130 nan 4.420 nan 0.000 0.267 60 P C 0.395 177.686 177.300 -0.015 0.000 1.209 60 P CA 0.759 63.849 63.100 -0.017 0.000 0.763 60 P CB 1.052 32.744 31.700 -0.013 0.000 0.816 61 G N 1.584 110.376 108.800 -0.013 0.000 2.155 61 G HA2 0.124 4.084 3.960 0.000 0.000 0.135 61 G HA3 0.124 4.084 3.960 0.000 0.000 0.135 61 G C 0.004 174.896 174.900 -0.014 0.000 1.023 61 G CA -0.199 44.894 45.100 -0.011 0.000 0.688 61 G HN 0.809 nan 8.290 nan 0.000 0.499 62 A N -0.595 122.216 122.820 -0.015 0.000 2.340 62 A HA 0.929 5.249 4.320 0.000 0.000 0.331 62 A C 0.226 177.807 177.584 -0.006 0.000 1.140 62 A CA -0.086 51.942 52.037 -0.016 0.000 0.801 62 A CB 2.092 21.076 19.000 -0.026 0.000 1.234 62 A HN 1.741 nan 8.150 nan 0.000 0.469 63 V N 4.265 124.180 119.914 0.001 0.000 2.406 63 V HA 0.517 4.637 4.120 0.000 0.000 0.272 63 V C -0.339 175.775 176.094 0.033 0.000 1.043 63 V CA -0.498 61.812 62.300 0.016 0.000 0.915 63 V CB 0.133 31.965 31.823 0.016 0.000 0.988 63 V HN 0.695 nan 8.190 nan 0.000 0.466 64 L N 5.784 127.040 121.223 0.054 0.000 2.418 64 L HA 0.641 4.981 4.340 0.000 0.000 0.265 64 L C 0.204 177.164 176.870 0.150 0.000 1.143 64 L CA -0.320 54.587 54.840 0.112 0.000 0.809 64 L CB 1.052 43.171 42.059 0.100 0.000 1.124 64 L HN 0.672 nan 8.230 nan 0.000 0.456 65 E N 2.032 122.347 120.200 0.192 0.000 2.361 65 E HA 0.199 4.549 4.350 0.000 0.000 0.270 65 E C -1.467 175.064 176.600 -0.116 0.000 0.911 65 E CA -0.348 56.099 56.400 0.078 0.000 0.818 65 E CB 1.897 31.617 29.700 0.033 0.000 1.332 65 E HN 0.342 nan 8.360 nan 0.000 0.402 66 F N 2.135 121.968 119.950 -0.195 0.000 2.506 66 F HA 0.097 4.624 4.527 0.000 0.000 0.369 66 F C 1.179 176.848 175.800 -0.219 0.000 1.114 66 F CA 0.088 57.877 58.000 -0.352 0.000 1.121 66 F CB 0.646 39.562 39.000 -0.140 0.000 1.104 66 F HN 0.644 nan 8.300 nan 0.000 0.564 67 A N 4.467 127.229 122.820 -0.095 0.000 2.030 67 A HA 0.163 4.483 4.320 0.000 0.000 0.215 67 A C 2.033 179.680 177.584 0.106 0.000 1.164 67 A CA 0.994 53.030 52.037 -0.001 0.000 0.697 67 A CB -0.907 18.046 19.000 -0.078 0.000 0.827 67 A HN 0.827 nan 8.150 nan 0.000 0.457 68 G N 0.742 109.679 108.800 0.229 0.000 2.630 68 G HA2 0.203 4.163 3.960 0.000 0.000 0.195 68 G HA3 0.203 4.163 3.960 0.000 0.000 0.195 68 G C 0.399 175.420 174.900 0.201 0.000 1.493 68 G CA 0.811 46.059 45.100 0.248 0.000 0.890 68 G HN 0.696 nan 8.290 nan 0.000 0.475 69 K N -0.260 120.260 120.400 0.201 0.000 2.553 69 K HA 0.622 4.942 4.320 0.000 0.000 0.250 69 K C -0.947 175.526 176.600 -0.213 0.000 0.953 69 K CA -1.050 55.235 56.287 -0.003 0.000 0.800 69 K CB 2.518 35.032 32.500 0.023 0.000 1.243 69 K HN 0.620 nan 8.250 nan 0.000 0.435 70 R N 1.348 121.702 120.500 -0.243 0.000 2.734 70 R HA 0.630 4.970 4.340 0.000 0.000 0.271 70 R C 0.308 176.502 176.300 -0.177 0.000 1.021 70 R CA 0.150 56.054 56.100 -0.327 0.000 0.893 70 R CB 0.489 30.449 30.300 -0.566 0.000 1.244 70 R HN 0.867 nan 8.270 nan 0.000 0.464 71 G N -0.105 108.603 108.800 -0.153 0.000 4.148 71 G HA2 -0.365 3.595 3.960 0.000 0.000 0.221 71 G HA3 -0.365 3.595 3.960 0.000 0.000 0.221 71 G C 0.501 175.361 174.900 -0.066 0.000 1.373 71 G CA 1.026 46.070 45.100 -0.094 0.000 0.940 71 G HN 1.158 nan 8.290 nan 0.000 0.610 72 G N -1.499 107.265 108.800 -0.060 0.000 2.665 72 G HA2 0.650 4.610 3.960 0.000 0.000 0.204 72 G HA3 0.650 4.610 3.960 0.000 0.000 0.204 72 G C 0.867 175.743 174.900 -0.040 0.000 1.883 72 G CA 1.874 46.950 45.100 -0.041 0.000 0.734 72 G HN 1.662 nan 8.290 nan 0.000 0.811 73 K N 0.257 120.641 120.400 -0.027 0.000 2.586 73 K HA 0.488 4.808 4.320 0.000 0.000 0.198 73 K C -2.270 174.325 176.600 -0.008 0.000 1.170 73 K CA -0.053 56.224 56.287 -0.018 0.000 1.069 73 K CB 0.147 32.644 32.500 -0.005 0.000 0.944 73 K HN 0.447 nan 8.250 nan 0.000 0.572 74 P HA 0.271 nan 4.420 nan 0.000 0.269 74 P C -0.700 176.600 177.300 0.001 0.000 1.263 74 P CA 0.311 63.410 63.100 -0.003 0.000 0.813 74 P CB 0.902 32.598 31.700 -0.006 0.000 0.868 75 S N 5.568 121.275 115.700 0.012 0.000 2.415 75 S HA 0.319 4.789 4.470 0.000 0.000 0.313 75 S C -1.664 172.947 174.600 0.018 0.000 1.067 75 S CA -0.909 57.303 58.200 0.019 0.000 1.099 75 S CB -0.019 63.196 63.200 0.025 0.000 0.991 75 S HN 0.427 nan 8.310 nan 0.000 0.491 76 P HA 0.126 nan 4.420 nan 0.000 0.269 76 P C -0.047 177.261 177.300 0.013 0.000 1.215 76 P CA -0.454 62.653 63.100 0.013 0.000 0.780 76 P CB 0.546 32.252 31.700 0.011 0.000 0.898 77 K N 1.572 121.979 120.400 0.013 0.000 2.440 77 K HA -0.073 4.247 4.320 0.000 0.000 0.270 77 K C 1.382 177.988 176.600 0.010 0.000 0.980 77 K CA 0.176 56.471 56.287 0.013 0.000 0.953 77 K CB 0.503 33.012 32.500 0.015 0.000 0.925 77 K HN 0.423 nan 8.250 nan 0.000 0.497 78 Q N 3.184 122.990 119.800 0.010 0.000 2.096 78 Q HA -0.220 4.120 4.340 0.000 0.000 0.208 78 Q C 1.690 177.692 176.000 0.003 0.000 0.993 78 Q CA 1.914 57.721 55.803 0.006 0.000 0.862 78 Q CB -0.047 28.696 28.738 0.008 0.000 0.915 78 Q HN 0.467 nan 8.270 nan 0.000 0.416 79 R N -0.049 120.455 120.500 0.006 0.000 2.133 79 R HA -0.187 4.153 4.340 0.000 0.000 0.247 79 R C 1.575 177.873 176.300 -0.003 0.000 1.151 79 R CA 1.639 57.742 56.100 0.006 0.000 0.971 79 R CB -0.292 30.016 30.300 0.014 0.000 0.866 79 R HN 0.438 nan 8.270 nan 0.000 0.447 80 D N 0.047 120.446 120.400 -0.003 0.000 2.103 80 D HA -0.064 4.576 4.640 0.000 0.000 0.199 80 D C 1.950 178.242 176.300 -0.014 0.000 0.978 80 D CA 0.889 54.885 54.000 -0.008 0.000 0.829 80 D CB -0.141 40.658 40.800 -0.002 0.000 0.981 80 D HN 0.182 nan 8.370 nan 0.000 0.464 81 I N 0.792 121.357 120.570 -0.010 0.000 2.179 81 I HA -0.263 3.907 4.170 0.000 0.000 0.242 81 I C 2.405 178.509 176.117 -0.021 0.000 1.088 81 I CA 0.760 62.052 61.300 -0.013 0.000 1.357 81 I CB -0.115 37.880 38.000 -0.009 0.000 1.051 81 I HN -0.108 nan 8.210 nan 0.000 0.409 82 S N 0.828 116.516 115.700 -0.021 0.000 2.359 82 S HA -0.213 4.257 4.470 0.000 0.000 0.222 82 S C 1.993 176.561 174.600 -0.053 0.000 1.038 82 S CA 1.539 59.721 58.200 -0.030 0.000 1.051 82 S CB -0.524 62.664 63.200 -0.019 0.000 0.944 82 S HN 0.338 nan 8.310 nan 0.000 0.433 83 L N 0.850 122.035 121.223 -0.065 0.000 2.191 83 L HA -0.088 4.252 4.340 0.000 0.000 0.212 83 L C 2.612 179.422 176.870 -0.099 0.000 1.103 83 L CA 1.142 55.911 54.840 -0.119 0.000 0.769 83 L CB -0.315 41.682 42.059 -0.103 0.000 0.908 83 L HN 0.273 nan 8.230 nan 0.000 0.438 84 R N 0.516 120.982 120.500 -0.057 0.000 2.115 84 R HA -0.129 4.211 4.340 0.000 0.000 0.230 84 R C 2.105 178.384 176.300 -0.036 0.000 1.111 84 R CA 1.176 57.252 56.100 -0.041 0.000 0.976 84 R CB -0.244 30.042 30.300 -0.024 0.000 0.870 84 R HN 0.279 nan 8.270 nan 0.000 0.445 85 L N -0.224 120.979 121.223 -0.034 0.000 2.056 85 L HA -0.115 4.225 4.340 0.000 0.000 0.207 85 L C 2.353 179.208 176.870 -0.025 0.000 1.078 85 L CA 0.854 55.682 54.840 -0.020 0.000 0.749 85 L CB -0.515 41.539 42.059 -0.010 0.000 0.901 85 L HN 0.045 nan 8.230 nan 0.000 0.433 86 V N -0.107 119.770 119.914 -0.062 0.000 2.261 86 V HA -0.296 3.824 4.120 0.000 0.000 0.246 86 V C 2.575 178.628 176.094 -0.068 0.000 1.047 86 V CA 1.960 64.210 62.300 -0.083 0.000 1.015 86 V CB -0.442 31.244 31.823 -0.229 0.000 0.642 86 V HN 0.484 nan 8.190 nan 0.000 0.446 87 E N -0.240 119.911 120.200 -0.081 0.000 2.085 87 E HA -0.241 4.109 4.350 0.000 0.000 0.194 87 E C 2.226 178.810 176.600 -0.026 0.000 0.994 87 E CA 1.524 57.893 56.400 -0.053 0.000 0.801 87 E CB -0.115 29.554 29.700 -0.051 0.000 0.743 87 E HN 0.540 nan 8.360 nan 0.000 0.453 88 L N 0.027 121.237 121.223 -0.021 0.000 2.093 88 L HA -0.134 4.206 4.340 0.000 0.000 0.208 88 L C 2.571 179.440 176.870 -0.002 0.000 1.085 88 L CA 0.887 55.721 54.840 -0.010 0.000 0.755 88 L CB -0.336 41.719 42.059 -0.007 0.000 0.904 88 L HN 0.151 nan 8.230 nan 0.000 0.435 89 A N 0.197 123.019 122.820 0.003 0.000 1.845 89 A HA -0.202 4.118 4.320 0.000 0.000 0.215 89 A C 2.321 179.916 177.584 0.019 0.000 1.195 89 A CA 1.379 53.428 52.037 0.019 0.000 0.616 89 A CB -0.524 18.499 19.000 0.038 0.000 0.832 89 A HN 0.284 nan 8.150 nan 0.000 0.443 90 R N -0.468 120.040 120.500 0.014 0.000 2.211 90 R HA -0.099 4.241 4.340 0.000 0.000 0.240 90 R C 1.626 177.933 176.300 0.012 0.000 1.144 90 R CA 0.945 57.056 56.100 0.017 0.000 0.992 90 R CB -0.388 29.920 30.300 0.014 0.000 0.869 90 R HN 0.484 nan 8.270 nan 0.000 0.462 91 A N -0.299 122.524 122.820 0.005 0.000 2.370 91 A HA 0.345 4.665 4.320 0.000 0.000 0.238 91 A C 1.246 178.832 177.584 0.003 0.000 1.289 91 A CA 0.551 52.590 52.037 0.003 0.000 0.885 91 A CB 0.134 19.134 19.000 -0.001 0.000 0.961 91 A HN 0.412 nan 8.150 nan 0.000 0.499 92 G N -0.426 108.377 108.800 0.005 0.000 2.234 92 G HA2 -0.241 3.719 3.960 0.000 0.000 0.235 92 G HA3 -0.241 3.719 3.960 0.000 0.000 0.235 92 G C 0.169 175.067 174.900 -0.003 0.000 0.997 92 G CA -0.040 45.062 45.100 0.003 0.000 0.623 92 G HN 0.510 nan 8.290 nan 0.000 0.514 93 N N 0.836 119.533 118.700 -0.006 0.000 2.416 93 N HA 0.231 4.971 4.740 0.000 0.000 0.246 93 N C 0.361 175.855 175.510 -0.027 0.000 1.260 93 N CA 0.196 53.236 53.050 -0.017 0.000 0.897 93 N CB 0.281 38.759 38.487 -0.016 0.000 1.110 93 N HN 0.389 nan 8.380 nan 0.000 0.439 94 R N 1.049 121.517 120.500 -0.053 0.000 2.308 94 R HA 0.241 4.581 4.340 0.000 0.000 0.325 94 R C -0.572 175.669 176.300 -0.098 0.000 1.161 94 R CA -0.341 55.702 56.100 -0.096 0.000 1.022 94 R CB 0.262 30.479 30.300 -0.139 0.000 1.091 94 R HN 0.242 nan 8.270 nan 0.000 0.497 95 V N 5.111 124.987 119.914 -0.062 0.000 2.432 95 V HA 0.182 4.302 4.120 0.000 0.000 0.275 95 V C -0.267 175.809 176.094 -0.030 0.000 1.043 95 V CA -0.681 61.601 62.300 -0.029 0.000 0.925 95 V CB 1.340 33.170 31.823 0.011 0.000 0.985 95 V HN 0.409 nan 8.190 nan 0.000 0.466 96 L N 6.407 127.615 121.223 -0.025 0.000 2.342 96 L HA 0.609 4.949 4.340 0.000 0.000 0.276 96 L C -0.409 176.481 176.870 0.033 0.000 0.997 96 L CA -1.167 53.675 54.840 0.003 0.000 0.838 96 L CB 1.226 43.256 42.059 -0.050 0.000 1.224 96 L HN 0.695 nan 8.230 nan 0.000 0.416 97 R N 5.052 125.589 120.500 0.061 0.000 2.296 97 R HA 0.418 4.758 4.340 0.000 0.000 0.327 97 R C -1.225 175.100 176.300 0.042 0.000 1.137 97 R CA -0.163 55.961 56.100 0.041 0.000 1.020 97 R CB -0.069 30.253 30.300 0.036 0.000 1.110 97 R HN 0.814 nan 8.270 nan 0.000 0.499 98 L N 5.198 126.443 121.223 0.036 0.000 2.278 98 L HA 0.331 4.671 4.340 0.000 0.000 0.287 98 L C -0.510 176.371 176.870 0.018 0.000 1.072 98 L CA -0.155 54.706 54.840 0.035 0.000 0.819 98 L CB 0.628 42.715 42.059 0.046 0.000 1.176 98 L HN 0.686 nan 8.230 nan 0.000 0.435 99 K N 2.957 123.364 120.400 0.011 0.000 2.318 99 K HA 0.532 4.852 4.320 0.000 0.000 0.249 99 K C -0.003 176.603 176.600 0.009 0.000 0.942 99 K CA -0.685 55.605 56.287 0.004 0.000 0.808 99 K CB 1.695 34.197 32.500 0.003 0.000 1.189 99 K HN 0.602 nan 8.250 nan 0.000 0.428 100 G N 0.436 109.245 108.800 0.016 0.000 2.491 100 G HA2 0.376 4.336 3.960 0.000 0.000 0.242 100 G HA3 0.376 4.336 3.960 0.000 0.000 0.242 100 G C 0.716 175.640 174.900 0.039 0.000 1.266 100 G CA 0.375 45.491 45.100 0.026 0.000 0.844 100 G HN 0.757 nan 8.290 nan 0.000 0.571 101 G N 1.087 109.910 108.800 0.038 0.000 2.574 101 G HA2 -0.296 3.664 3.960 0.000 0.000 0.301 101 G HA3 -0.296 3.664 3.960 0.000 0.000 0.301 101 G C 0.193 175.106 174.900 0.021 0.000 1.166 101 G CA 0.735 45.864 45.100 0.049 0.000 0.971 101 G HN 1.001 nan 8.290 nan 0.000 0.542 102 D N 1.052 121.460 120.400 0.015 0.000 2.498 102 D HA 0.513 5.153 4.640 0.000 0.000 0.247 102 D C -1.569 174.706 176.300 -0.042 0.000 1.070 102 D CA -1.629 52.351 54.000 -0.033 0.000 0.842 102 D CB 2.086 42.860 40.800 -0.043 0.000 1.361 102 D HN 0.005 nan 8.370 nan 0.000 0.484 103 P HA -0.045 nan 4.420 nan 0.000 0.217 103 P C 0.716 178.082 177.300 0.110 0.000 1.148 103 P CA 1.128 64.163 63.100 -0.108 0.000 0.828 103 P CB 0.086 31.558 31.700 -0.379 0.000 0.783 104 F N -2.495 117.402 119.950 -0.089 0.000 2.678 104 F HA 0.142 4.669 4.527 0.000 0.000 0.305 104 F C 0.357 176.013 175.800 -0.240 0.000 1.090 104 F CA -0.413 57.506 58.000 -0.136 0.000 1.272 104 F CB 0.904 39.834 39.000 -0.117 0.000 1.060 104 F HN -0.412 nan 8.300 nan 0.000 0.576 105 V N 1.418 121.288 119.914 -0.072 0.000 2.192 105 V HA 0.156 4.276 4.120 0.000 0.000 0.264 105 V C -0.403 175.537 176.094 -0.255 0.000 1.155 105 V CA -0.318 61.779 62.300 -0.338 0.000 1.005 105 V CB -0.948 30.712 31.823 -0.271 0.000 1.201 105 V HN 0.447 nan 8.190 nan 0.000 0.468 106 F N 1.714 121.580 119.950 -0.139 0.000 2.937 106 F HA -0.202 4.325 4.527 0.000 0.000 0.290 106 F C 1.571 177.331 175.800 -0.066 0.000 0.802 106 F CA 0.442 58.358 58.000 -0.140 0.000 1.336 106 F CB -1.292 37.546 39.000 -0.269 0.000 1.438 106 F HN 0.504 nan 8.300 nan 0.000 0.469 107 G N -0.626 108.234 108.800 0.099 0.000 3.228 107 G HA2 0.307 4.267 3.960 0.000 0.000 0.245 107 G HA3 0.307 4.267 3.960 0.000 0.000 0.245 107 G C 0.861 175.805 174.900 0.073 0.000 1.051 107 G CA 0.127 45.278 45.100 0.084 0.000 0.809 107 G HN 0.214 nan 8.290 nan 0.000 0.531 108 R N -0.772 119.771 120.500 0.072 0.000 3.951 108 R HA -0.180 4.160 4.340 0.000 0.000 0.352 108 R C 1.613 177.955 176.300 0.070 0.000 1.178 108 R CA 0.871 57.001 56.100 0.050 0.000 0.949 108 R CB -2.202 28.118 30.300 0.033 0.000 1.452 108 R HN 0.497 nan 8.270 nan 0.000 0.540 109 G N 0.050 108.944 108.800 0.155 0.000 2.403 109 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 109 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 109 G C 1.475 176.574 174.900 0.331 0.000 1.154 109 G CA 0.961 46.221 45.100 0.265 0.000 0.784 109 G HN 0.458 nan 8.290 nan 0.000 0.538 110 G N 0.306 109.180 108.800 0.123 0.000 2.402 110 G HA2 -0.122 3.838 3.960 0.000 0.000 0.216 110 G HA3 -0.122 3.838 3.960 0.000 0.000 0.216 110 G C 1.505 176.352 174.900 -0.088 0.000 1.162 110 G CA 1.061 46.068 45.100 -0.156 0.000 0.777 110 G HN 0.496 nan 8.290 nan 0.000 0.539 111 E N 0.147 120.315 120.200 -0.053 0.000 2.038 111 E HA -0.157 4.193 4.350 0.000 0.000 0.195 111 E C 2.379 178.952 176.600 -0.044 0.000 1.000 111 E CA 1.238 57.613 56.400 -0.042 0.000 0.803 111 E CB -0.070 29.620 29.700 -0.018 0.000 0.750 111 E HN 0.549 nan 8.360 nan 0.000 0.448 112 E N -0.177 120.005 120.200 -0.031 0.000 2.070 112 E HA -0.248 4.102 4.350 0.000 0.000 0.197 112 E C 1.941 178.460 176.600 -0.136 0.000 1.004 112 E CA 1.232 57.601 56.400 -0.053 0.000 0.805 112 E CB -0.156 29.527 29.700 -0.028 0.000 0.744 112 E HN 0.317 nan 8.360 nan 0.000 0.451 113 A N 0.606 123.297 122.820 -0.216 0.000 1.908 113 A HA -0.197 4.123 4.320 0.000 0.000 0.218 113 A C 2.028 179.399 177.584 -0.355 0.000 1.181 113 A CA 1.131 52.848 52.037 -0.534 0.000 0.627 113 A CB -0.529 18.096 19.000 -0.625 0.000 0.818 113 A HN 0.181 nan 8.150 nan 0.000 0.445 114 L N 0.048 121.165 121.223 -0.177 0.000 2.127 114 L HA -0.122 4.218 4.340 0.000 0.000 0.211 114 L C 2.577 179.419 176.870 -0.046 0.000 1.089 114 L CA 2.378 57.163 54.840 -0.093 0.000 0.757 114 L CB -1.469 40.550 42.059 -0.066 0.000 0.899 114 L HN 0.452 nan 8.230 nan 0.000 0.434 115 T N -1.369 113.168 114.554 -0.027 0.000 2.896 115 T HA -0.064 4.286 4.350 0.000 0.000 0.263 115 T C 1.897 176.667 174.700 0.117 0.000 1.050 115 T CA 0.298 62.442 62.100 0.074 0.000 1.140 115 T CB -0.111 68.798 68.868 0.069 0.000 0.877 115 T HN 0.020 nan 8.240 nan 0.000 0.457 116 L N 1.341 122.559 121.223 -0.007 0.000 2.013 116 L HA -0.081 4.259 4.340 0.000 0.000 0.212 116 L C 2.651 179.563 176.870 0.070 0.000 1.073 116 L CA 1.341 56.183 54.840 0.004 0.000 0.753 116 L CB -1.274 40.700 42.059 -0.142 0.000 0.890 116 L HN 0.125 nan 8.230 nan 0.000 0.432 117 V N -0.757 119.169 119.914 0.020 0.000 2.261 117 V HA -0.311 3.809 4.120 0.000 0.000 0.246 117 V C 2.516 178.640 176.094 0.050 0.000 1.047 117 V CA 1.754 64.105 62.300 0.085 0.000 1.015 117 V CB -0.537 31.332 31.823 0.077 0.000 0.642 117 V HN 0.501 nan 8.190 nan 0.000 0.446 118 E N -0.750 119.455 120.200 0.009 0.000 2.169 118 E HA -0.271 4.079 4.350 0.000 0.000 0.202 118 E C 1.611 178.103 176.600 -0.180 0.000 1.016 118 E CA 1.552 57.902 56.400 -0.084 0.000 0.817 118 E CB -0.110 29.538 29.700 -0.088 0.000 0.736 118 E HN 0.694 nan 8.360 nan 0.000 0.462 119 H N -0.724 118.355 119.070 0.014 0.000 2.505 119 H HA 0.150 4.706 4.556 0.000 0.000 0.286 119 H C 0.090 175.437 175.328 0.031 0.000 1.072 119 H CA 0.135 56.194 56.048 0.019 0.000 1.141 119 H CB 0.583 30.353 29.762 0.013 0.000 1.550 119 H HN 0.210 nan 8.280 nan 0.000 0.547 120 Q N -0.230 119.633 119.800 0.105 0.000 2.480 120 Q HA -0.140 4.200 4.340 0.000 0.000 0.265 120 Q C -0.531 175.535 176.000 0.110 0.000 1.072 120 Q CA 0.325 56.182 55.803 0.091 0.000 1.018 120 Q CB -1.405 27.369 28.738 0.061 0.000 1.433 120 Q HN 0.087 nan 8.270 nan 0.000 0.513 121 V N 2.017 122.015 119.914 0.139 0.000 2.370 121 V HA 0.335 4.455 4.120 0.000 0.000 0.279 121 V C -1.438 174.780 176.094 0.207 0.000 1.029 121 V CA -1.390 60.997 62.300 0.144 0.000 0.870 121 V CB 1.181 33.081 31.823 0.127 0.000 0.984 121 V HN 0.083 nan 8.190 nan 0.000 0.451 122 P HA 0.304 nan 4.420 nan 0.000 0.272 122 P C -0.938 176.535 177.300 0.288 0.000 1.223 122 P CA 0.110 63.320 63.100 0.185 0.000 0.784 122 P CB 0.724 32.477 31.700 0.089 0.000 0.923 123 F N -1.129 118.847 119.950 0.044 0.000 2.715 123 F HA 0.787 5.314 4.527 0.000 0.000 0.318 123 F C -1.093 174.658 175.800 -0.081 0.000 1.141 123 F CA -1.440 56.586 58.000 0.042 0.000 0.950 123 F CB 1.864 40.892 39.000 0.046 0.000 1.374 123 F HN 0.319 nan 8.300 nan 0.000 0.477 124 R N 2.042 122.461 120.500 -0.134 0.000 2.604 124 R HA 0.600 4.940 4.340 0.000 0.000 0.281 124 R C -2.054 174.114 176.300 -0.220 0.000 1.020 124 R CA -0.758 55.041 56.100 -0.501 0.000 0.899 124 R CB 1.849 31.454 30.300 -1.157 0.000 1.205 124 R HN 0.724 nan 8.270 nan 0.000 0.450 125 I N 4.248 124.677 120.570 -0.234 0.000 2.385 125 I HA 0.316 4.486 4.170 0.000 0.000 0.294 125 I C -0.202 175.719 176.117 -0.326 0.000 0.988 125 I CA -0.832 60.327 61.300 -0.236 0.000 1.265 125 I CB 1.628 39.453 38.000 -0.291 0.000 1.388 125 I HN 0.349 nan 8.210 nan 0.000 0.480 126 V N 8.126 127.891 119.914 -0.249 0.000 2.325 126 V HA 0.281 4.401 4.120 0.000 0.000 0.280 126 V C -2.205 173.804 176.094 -0.141 0.000 1.016 126 V CA -1.708 60.482 62.300 -0.184 0.000 0.818 126 V CB 1.550 33.344 31.823 -0.049 0.000 1.019 126 V HN 0.592 nan 8.190 nan 0.000 0.434 127 P HA 0.203 nan 4.420 nan 0.000 0.266 127 P C 0.297 177.564 177.300 -0.054 0.000 1.186 127 P CA 0.604 63.635 63.100 -0.116 0.000 0.767 127 P CB 0.651 32.304 31.700 -0.078 0.000 0.820 128 G N 1.596 110.367 108.800 -0.048 0.000 2.658 128 G HA2 0.559 4.519 3.960 0.000 0.000 0.292 128 G HA3 0.559 4.519 3.960 0.000 0.000 0.292 128 G C -0.996 173.903 174.900 -0.002 0.000 1.320 128 G CA -0.662 44.430 45.100 -0.013 0.000 0.933 128 G HN 0.335 nan 8.290 nan 0.000 0.476 129 I N 1.150 121.730 120.570 0.017 0.000 2.618 129 I HA 0.169 4.339 4.170 0.000 0.000 0.284 129 I C 1.003 177.141 176.117 0.035 0.000 1.146 129 I CA 0.255 61.573 61.300 0.030 0.000 1.425 129 I CB 0.859 38.886 38.000 0.044 0.000 1.383 129 I HN 0.317 nan 8.210 nan 0.000 0.562 130 T N 4.458 119.039 114.554 0.044 0.000 2.928 130 T HA 0.515 4.865 4.350 0.000 0.000 0.284 130 T C 1.101 175.867 174.700 0.110 0.000 1.008 130 T CA -0.083 62.072 62.100 0.091 0.000 1.057 130 T CB 1.481 70.396 68.868 0.078 0.000 1.018 130 T HN 0.698 nan 8.240 nan 0.000 0.493 131 A N 3.090 125.996 122.820 0.142 0.000 1.969 131 A HA 0.168 4.488 4.320 0.000 0.000 0.218 131 A C 2.305 179.885 177.584 -0.007 0.000 1.169 131 A CA 1.724 53.781 52.037 0.035 0.000 0.635 131 A CB -1.159 17.837 19.000 -0.006 0.000 0.810 131 A HN 0.976 nan 8.150 nan 0.000 0.445 132 G N -0.628 108.177 108.800 0.010 0.000 2.498 132 G HA2 -0.035 3.925 3.960 0.000 0.000 0.219 132 G HA3 -0.035 3.925 3.960 0.000 0.000 0.219 132 G C 1.284 176.319 174.900 0.225 0.000 1.119 132 G CA 1.307 46.456 45.100 0.081 0.000 0.766 132 G HN 0.519 nan 8.290 nan 0.000 0.552 133 I N -0.985 119.678 120.570 0.154 0.000 3.650 133 I HA 0.219 4.389 4.170 0.000 0.000 0.261 133 I C 2.831 179.046 176.117 0.163 0.000 1.154 133 I CA 0.600 62.002 61.300 0.170 0.000 1.418 133 I CB -0.258 37.815 38.000 0.121 0.000 1.539 133 I HN 0.056 nan 8.210 nan 0.000 0.449 134 G N 0.930 109.816 108.800 0.144 0.000 2.404 134 G HA2 -0.140 3.820 3.960 0.000 0.000 0.215 134 G HA3 -0.140 3.820 3.960 0.000 0.000 0.215 134 G C 1.668 176.709 174.900 0.236 0.000 1.174 134 G CA 0.949 46.168 45.100 0.199 0.000 0.780 134 G HN 0.450 nan 8.290 nan 0.000 0.537 135 G N 1.221 110.084 108.800 0.105 0.000 2.553 135 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 135 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 135 G C 1.811 176.800 174.900 0.147 0.000 1.195 135 G CA 0.965 46.104 45.100 0.066 0.000 0.779 135 G HN 0.400 nan 8.290 nan 0.000 0.577 136 L N 0.745 122.044 121.223 0.127 0.000 2.081 136 L HA -0.177 4.163 4.340 0.000 0.000 0.212 136 L C 3.449 180.433 176.870 0.190 0.000 1.080 136 L CA 1.139 56.057 54.840 0.130 0.000 0.754 136 L CB -0.523 41.604 42.059 0.114 0.000 0.893 136 L HN 0.361 nan 8.230 nan 0.000 0.433 137 A N -0.750 122.224 122.820 0.258 0.000 1.902 137 A HA -0.249 4.071 4.320 0.000 0.000 0.217 137 A C 1.980 179.829 177.584 0.442 0.000 1.181 137 A CA 1.419 53.648 52.037 0.319 0.000 0.623 137 A CB -0.860 18.326 19.000 0.311 0.000 0.818 137 A HN 0.378 nan 8.150 nan 0.000 0.443 138 Y N -0.450 119.993 120.300 0.237 0.000 2.483 138 Y HA 0.032 4.582 4.550 0.000 0.000 0.291 138 Y C 2.357 178.175 175.900 -0.137 0.000 1.143 138 Y CA 0.628 58.793 58.100 0.109 0.000 1.289 138 Y CB -0.154 38.331 38.460 0.041 0.000 0.983 138 Y HN 0.337 nan 8.280 nan 0.000 0.556 139 A N -1.198 121.680 122.820 0.098 0.000 2.423 139 A HA 0.489 4.809 4.320 0.000 0.000 0.246 139 A C 1.823 179.414 177.584 0.012 0.000 1.278 139 A CA 0.480 52.517 52.037 0.001 0.000 0.903 139 A CB -0.751 18.268 19.000 0.031 0.000 0.997 139 A HN 0.461 nan 8.150 nan 0.000 0.510 140 G N -0.227 108.627 108.800 0.091 0.000 2.160 140 G HA2 -0.225 3.735 3.960 0.000 0.000 0.251 140 G HA3 -0.225 3.735 3.960 0.000 0.000 0.251 140 G C 0.007 174.964 174.900 0.095 0.000 1.008 140 G CA 0.479 45.665 45.100 0.144 0.000 0.724 140 G HN 0.544 nan 8.290 nan 0.000 0.514 141 I N 2.087 122.714 120.570 0.096 0.000 2.371 141 I HA 0.267 4.437 4.170 0.000 0.000 0.282 141 I C -2.014 174.152 176.117 0.082 0.000 1.031 141 I CA -2.280 59.058 61.300 0.063 0.000 1.180 141 I CB 1.698 39.727 38.000 0.048 0.000 1.336 141 I HN -0.101 nan 8.210 nan 0.000 0.467 142 P HA 0.062 nan 4.420 nan 0.000 0.275 142 P C 0.657 178.014 177.300 0.094 0.000 1.227 142 P CA -0.139 63.012 63.100 0.086 0.000 0.781 142 P CB 2.095 33.834 31.700 0.066 0.000 0.906 143 V N 1.807 121.798 119.914 0.128 0.000 3.041 143 V HA -0.004 4.116 4.120 0.000 0.000 0.260 143 V C 0.670 176.829 176.094 0.110 0.000 1.105 143 V CA 1.809 64.189 62.300 0.133 0.000 1.125 143 V CB -0.226 31.738 31.823 0.236 0.000 0.730 143 V HN 0.655 nan 8.190 nan 0.000 0.479 144 T N -0.392 114.242 114.554 0.133 0.000 3.032 144 T HA 0.430 4.780 4.350 0.000 0.000 0.312 144 T C -1.565 173.259 174.700 0.206 0.000 1.078 144 T CA -0.355 61.829 62.100 0.141 0.000 1.028 144 T CB 1.197 70.145 68.868 0.134 0.000 1.091 144 T HN 0.371 nan 8.240 nan 0.000 0.457 145 H N 3.144 122.246 119.070 0.053 0.000 3.128 145 H HA 0.262 4.818 4.556 0.000 0.000 0.336 145 H C 0.840 176.197 175.328 0.048 0.000 1.026 145 H CA -0.630 55.446 56.048 0.047 0.000 1.376 145 H CB 1.325 31.107 29.762 0.033 0.000 1.882 145 H HN 0.560 nan 8.280 nan 0.000 0.479 146 R N 2.190 122.506 120.500 -0.307 0.000 2.113 146 R HA -0.205 4.135 4.340 0.000 0.000 0.244 146 R C 0.911 177.133 176.300 -0.130 0.000 1.142 146 R CA 2.014 58.038 56.100 -0.128 0.000 0.953 146 R CB -0.052 30.175 30.300 -0.122 0.000 0.860 146 R HN 0.641 nan 8.270 nan 0.000 0.438 147 E N -0.023 120.060 120.200 -0.194 0.000 2.516 147 E HA -0.058 4.292 4.350 0.000 0.000 0.199 147 E C 1.457 178.042 176.600 -0.025 0.000 1.069 147 E CA 0.420 56.781 56.400 -0.065 0.000 0.876 147 E CB 0.331 30.030 29.700 -0.002 0.000 0.843 147 E HN 0.142 nan 8.360 nan 0.000 0.530 148 V N 0.001 119.911 119.914 -0.007 0.000 2.996 148 V HA 0.114 4.234 4.120 0.000 0.000 0.235 148 V C 0.139 176.190 176.094 -0.072 0.000 1.205 148 V CA 0.667 62.968 62.300 0.002 0.000 1.225 148 V CB -0.016 31.858 31.823 0.086 0.000 0.995 148 V HN 0.351 nan 8.190 nan 0.000 0.484 149 N N -1.797 116.854 118.700 -0.081 0.000 2.431 149 N HA 0.328 5.068 4.740 0.000 0.000 0.275 149 N C -0.582 174.929 175.510 0.001 0.000 1.091 149 N CA -0.633 52.367 53.050 -0.083 0.000 0.922 149 N CB 1.092 39.572 38.487 -0.012 0.000 1.666 149 N HN 0.194 nan 8.380 nan 0.000 0.484 150 H N 0.394 119.467 119.070 0.005 0.000 2.586 150 H HA 0.507 5.063 4.556 0.000 0.000 0.273 150 H C -0.368 174.964 175.328 0.006 0.000 0.997 150 H CA -0.333 55.718 56.048 0.004 0.000 1.177 150 H CB 0.786 30.549 29.762 0.000 0.000 1.471 150 H HN 0.674 nan 8.280 nan 0.000 0.538 151 A N 0.969 123.849 122.820 0.099 0.000 2.574 151 A HA 0.580 4.901 4.320 0.000 0.000 0.297 151 A C -1.305 176.274 177.584 -0.009 0.000 1.062 151 A CA -0.640 51.425 52.037 0.047 0.000 0.686 151 A CB 1.400 20.422 19.000 0.037 0.000 1.285 151 A HN 0.041 nan 8.150 nan 0.000 0.403 152 V N -0.680 119.203 119.914 -0.051 0.000 2.841 152 V HA 0.849 4.969 4.120 0.000 0.000 0.310 152 V C -0.304 175.627 176.094 -0.272 0.000 1.090 152 V CA -0.632 61.552 62.300 -0.194 0.000 0.930 152 V CB 1.637 33.275 31.823 -0.307 0.000 1.014 152 V HN 0.851 nan 8.190 nan 0.000 0.425 153 T N 3.947 118.295 114.554 -0.343 0.000 2.792 153 T HA 0.737 5.087 4.350 0.000 0.000 0.280 153 T C -0.834 173.646 174.700 -0.368 0.000 0.990 153 T CA -0.034 61.910 62.100 -0.260 0.000 0.960 153 T CB 0.817 69.611 68.868 -0.124 0.000 0.939 153 T HN 0.421 nan 8.240 nan 0.000 0.439 154 F N 4.145 124.177 119.950 0.137 0.000 2.422 154 F HA 0.746 5.274 4.527 0.000 0.000 0.333 154 F C 0.282 176.269 175.800 0.312 0.000 1.095 154 F CA -1.160 57.003 58.000 0.272 0.000 1.038 154 F CB 1.197 40.383 39.000 0.309 0.000 1.156 154 F HN 0.271 nan 8.300 nan 0.000 0.483 155 L N 0.470 121.998 121.223 0.508 0.000 2.540 155 L HA 0.712 5.052 4.340 0.000 0.000 0.256 155 L C -1.261 175.520 176.870 -0.149 0.000 1.001 155 L CA -0.771 54.192 54.840 0.204 0.000 0.843 155 L CB 2.245 44.300 42.059 -0.007 0.000 1.436 155 L HN 0.635 nan 8.230 nan 0.000 0.410 156 T N -1.218 113.029 114.554 -0.512 0.000 2.829 156 T HA 0.539 4.889 4.350 0.000 0.000 0.282 156 T C 0.817 175.505 174.700 -0.020 0.000 0.990 156 T CA 0.017 61.867 62.100 -0.417 0.000 1.028 156 T CB 1.558 70.096 68.868 -0.550 0.000 0.951 156 T HN 0.889 nan 8.240 nan 0.000 0.460 157 G N -0.239 108.631 108.800 0.115 0.000 3.088 157 G HA2 0.001 3.961 3.960 0.000 0.000 0.217 157 G HA3 0.001 3.961 3.960 0.000 0.000 0.217 157 G C 0.995 176.069 174.900 0.290 0.000 1.159 157 G CA -0.205 45.046 45.100 0.251 0.000 0.760 157 G HN 0.955 nan 8.290 nan 0.000 0.550 158 H N 2.007 121.151 119.070 0.124 0.000 2.460 158 H HA -0.098 4.459 4.556 0.000 0.000 0.297 158 H C 0.024 175.492 175.328 0.233 0.000 1.103 158 H CA 1.621 57.754 56.048 0.143 0.000 1.292 158 H CB 0.320 30.114 29.762 0.052 0.000 1.376 158 H HN 0.386 nan 8.280 nan 0.000 0.531 159 D N -0.630 119.790 120.400 0.033 0.000 2.513 159 D HA 0.210 4.851 4.640 0.000 0.000 0.295 159 D C -0.846 175.402 176.300 -0.088 0.000 1.202 159 D CA -0.438 53.517 54.000 -0.075 0.000 0.849 159 D CB 0.375 41.133 40.800 -0.069 0.000 1.116 159 D HN 0.076 nan 8.370 nan 0.000 0.502 160 S N -0.086 115.447 115.700 -0.278 0.000 2.130 160 S HA 0.178 4.648 4.470 0.000 0.000 0.165 160 S C 0.969 175.128 174.600 -0.735 0.000 1.677 160 S CA -0.724 57.290 58.200 -0.309 0.000 1.227 160 S CB 0.811 63.970 63.200 -0.067 0.000 1.115 160 S HN 0.371 nan 8.310 nan 0.000 0.452 161 S N 0.682 116.041 115.700 -0.569 0.000 2.603 161 S HA 0.425 4.895 4.470 0.000 0.000 0.220 161 S C 0.900 175.365 174.600 -0.224 0.000 0.967 161 S CA 0.191 58.102 58.200 -0.481 0.000 0.920 161 S CB 0.259 63.315 63.200 -0.239 0.000 0.773 161 S HN 0.776 nan 8.310 nan 0.000 0.529 166 D N 1.162 121.580 120.400 0.031 0.000 2.339 166 D HA 0.276 4.916 4.640 0.000 0.000 0.256 166 D C 0.893 177.229 176.300 0.060 0.000 1.214 166 D CA 0.141 54.177 54.000 0.059 0.000 0.877 166 D CB 1.243 42.079 40.800 0.060 0.000 1.111 166 D HN 0.096 nan 8.370 nan 0.000 0.478 167 R N 1.487 122.026 120.500 0.066 0.000 2.569 167 R HA 0.355 4.695 4.340 0.000 0.000 0.422 167 R C -0.476 175.825 176.300 0.003 0.000 0.980 167 R CA -0.116 56.005 56.100 0.035 0.000 1.164 167 R CB 0.607 30.926 30.300 0.031 0.000 1.520 167 R HN 0.409 nan 8.270 nan 0.000 0.567 168 I N 1.347 121.912 120.570 -0.008 0.000 2.563 168 I HA 0.149 4.319 4.170 0.000 0.000 0.276 168 I C -0.433 175.543 176.117 -0.235 0.000 1.074 168 I CA -0.829 60.369 61.300 -0.169 0.000 1.124 168 I CB 1.338 39.159 38.000 -0.298 0.000 1.225 168 I HN 0.073 nan 8.210 nan 0.000 0.482 169 N N 4.834 123.451 118.700 -0.138 0.000 2.349 169 N HA -0.109 4.631 4.740 0.000 0.000 0.296 169 N C 0.636 176.095 175.510 -0.084 0.000 1.304 169 N CA 0.617 53.629 53.050 -0.063 0.000 1.051 169 N CB 0.177 38.647 38.487 -0.030 0.000 1.466 169 N HN 0.564 nan 8.380 nan 0.000 0.487 170 W N 1.568 122.873 121.300 0.008 0.000 2.465 170 W HA -0.116 4.544 4.660 0.000 0.000 0.268 170 W C 2.312 178.833 176.519 0.004 0.000 1.242 170 W CA 0.131 57.479 57.345 0.006 0.000 1.248 170 W CB 0.184 29.645 29.460 0.001 0.000 1.118 170 W HN 0.528 nan 8.180 nan 0.000 0.587 171 Q N 0.125 120.042 119.800 0.195 0.000 2.123 171 Q HA -0.005 4.335 4.340 0.000 0.000 0.199 171 Q C 2.356 178.399 176.000 0.071 0.000 0.966 171 Q CA 2.090 57.966 55.803 0.122 0.000 0.845 171 Q CB -0.932 27.858 28.738 0.087 0.000 0.907 171 Q HN 0.165 nan 8.270 nan 0.000 0.439 172 G N 0.519 109.341 108.800 0.037 0.000 2.418 172 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 172 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 172 G C 1.436 176.337 174.900 0.000 0.000 1.158 172 G CA 0.933 46.038 45.100 0.009 0.000 0.771 172 G HN 0.411 nan 8.290 nan 0.000 0.545 173 I N 1.319 121.878 120.570 -0.018 0.000 2.226 173 I HA -0.149 4.021 4.170 0.000 0.000 0.245 173 I C 3.240 179.375 176.117 0.030 0.000 1.100 173 I CA 0.949 62.231 61.300 -0.030 0.000 1.374 173 I CB -0.139 37.791 38.000 -0.117 0.000 1.057 173 I HN 0.243 nan 8.210 nan 0.000 0.413 174 A N -0.377 122.493 122.820 0.082 0.000 1.969 174 A HA -0.137 4.183 4.320 0.000 0.000 0.218 174 A C 2.407 180.021 177.584 0.049 0.000 1.169 174 A CA 1.962 54.053 52.037 0.090 0.000 0.635 174 A CB -0.404 18.667 19.000 0.118 0.000 0.810 174 A HN 0.378 nan 8.150 nan 0.000 0.445 175 S N -1.519 114.204 115.700 0.038 0.000 2.492 175 S HA 0.182 4.652 4.470 0.000 0.000 0.218 175 S C 1.714 176.324 174.600 0.015 0.000 1.016 175 S CA 0.558 58.773 58.200 0.025 0.000 0.916 175 S CB 0.304 63.519 63.200 0.025 0.000 0.791 175 S HN 0.705 nan 8.310 nan 0.000 0.513 176 G N 0.373 109.180 108.800 0.011 0.000 2.850 176 G HA2 0.186 4.146 3.960 0.000 0.000 0.211 176 G HA3 0.186 4.146 3.960 0.000 0.000 0.211 176 G C 0.178 175.077 174.900 -0.002 0.000 1.124 176 G CA -0.117 44.986 45.100 0.004 0.000 0.769 176 G HN 0.356 nan 8.290 nan 0.000 0.535 177 S N 1.527 117.223 115.700 -0.008 0.000 2.406 177 S HA 0.372 4.842 4.470 0.000 0.000 0.224 177 S C -1.893 172.694 174.600 -0.022 0.000 1.426 177 S CA -0.820 57.366 58.200 -0.023 0.000 1.179 177 S CB 2.150 65.324 63.200 -0.044 0.000 1.042 177 S HN -0.023 nan 8.310 nan 0.000 0.479 178 P HA -0.047 nan 4.420 nan 0.000 0.216 178 P C 0.118 177.403 177.300 -0.025 0.000 1.150 178 P CA 0.767 63.855 63.100 -0.021 0.000 0.837 178 P CB 0.179 31.861 31.700 -0.030 0.000 0.786 179 V N 0.671 120.560 119.914 -0.041 0.000 2.472 179 V HA 0.263 4.383 4.120 0.000 0.000 0.290 179 V C 0.291 176.328 176.094 -0.095 0.000 1.037 179 V CA -0.558 61.708 62.300 -0.057 0.000 0.908 179 V CB 1.564 33.355 31.823 -0.053 0.000 0.985 179 V HN -0.139 nan 8.190 nan 0.000 0.454 180 I N 4.476 125.000 120.570 -0.077 0.000 2.436 180 I HA 0.475 4.645 4.170 0.000 0.000 0.289 180 I C -0.741 175.330 176.117 -0.077 0.000 1.010 180 I CA -0.727 60.525 61.300 -0.081 0.000 1.098 180 I CB 2.075 40.077 38.000 0.004 0.000 1.266 180 I HN 0.241 nan 8.210 nan 0.000 0.434 181 V N 7.206 127.057 119.914 -0.104 0.000 2.384 181 V HA 0.477 4.597 4.120 0.000 0.000 0.287 181 V C -0.032 176.161 176.094 0.164 0.000 1.020 181 V CA -0.392 61.916 62.300 0.013 0.000 0.850 181 V CB 1.561 33.429 31.823 0.074 0.000 0.987 181 V HN 0.636 nan 8.190 nan 0.000 0.436 182 M N 5.600 125.255 119.600 0.092 0.000 2.181 182 M HA 0.535 5.015 4.480 0.000 0.000 0.323 182 M C -1.530 174.828 176.300 0.098 0.000 1.004 182 M CA -0.478 54.913 55.300 0.151 0.000 0.941 182 M CB 1.894 34.563 32.600 0.115 0.000 1.579 182 M HN 0.474 nan 8.290 nan 0.000 0.427 183 Y N 2.755 123.083 120.300 0.047 0.000 2.334 183 Y HA 0.447 4.997 4.550 0.000 0.000 0.328 183 Y C 0.854 176.742 175.900 -0.020 0.000 1.130 183 Y CA -0.562 57.549 58.100 0.018 0.000 1.163 183 Y CB 1.266 39.717 38.460 -0.014 0.000 1.207 183 Y HN 0.723 nan 8.280 nan 0.000 0.471 184 M N 0.692 120.391 119.600 0.165 0.000 2.360 184 M HA -0.290 4.190 4.480 0.000 0.000 0.202 184 M C 0.195 176.577 176.300 0.137 0.000 0.390 184 M CA 0.950 56.329 55.300 0.131 0.000 0.470 184 M CB -1.646 31.024 32.600 0.117 0.000 1.637 184 M HN 0.739 nan 8.290 nan 0.000 0.885 185 A N -1.008 121.889 122.820 0.128 0.000 2.431 185 A HA 0.288 4.608 4.320 0.000 0.000 0.239 185 A C 1.787 179.450 177.584 0.132 0.000 1.230 185 A CA -0.121 52.004 52.037 0.148 0.000 0.928 185 A CB 0.172 19.260 19.000 0.147 0.000 1.006 185 A HN 0.516 nan 8.150 nan 0.000 0.520 186 M N 0.036 119.704 119.600 0.114 0.000 2.086 186 M HA -0.115 4.365 4.480 0.000 0.000 0.261 186 M C 2.000 178.315 176.300 0.025 0.000 1.067 186 M CA 1.823 57.197 55.300 0.122 0.000 1.116 186 M CB -0.996 31.668 32.600 0.106 0.000 1.348 186 M HN 0.456 nan 8.290 nan 0.000 0.407 187 K N -0.420 119.921 120.400 -0.097 0.000 2.280 187 K HA -0.168 4.152 4.320 0.000 0.000 0.202 187 K C 1.025 177.498 176.600 -0.213 0.000 1.047 187 K CA 1.199 57.345 56.287 -0.234 0.000 0.942 187 K CB 0.058 32.303 32.500 -0.426 0.000 0.739 187 K HN 0.368 nan 8.250 nan 0.000 0.457 188 H N -0.896 118.197 119.070 0.038 0.000 2.581 188 H HA 0.101 4.657 4.556 0.000 0.000 0.275 188 H C 0.921 176.252 175.328 0.005 0.000 1.126 188 H CA -0.270 55.783 56.048 0.008 0.000 1.097 188 H CB 0.397 30.160 29.762 0.002 0.000 1.626 188 H HN 0.106 nan 8.280 nan 0.000 0.565 189 I N 1.084 121.735 120.570 0.136 0.000 2.208 189 I HA -0.140 4.030 4.170 0.000 0.000 0.245 189 I C 2.409 178.565 176.117 0.064 0.000 1.097 189 I CA 1.456 62.834 61.300 0.129 0.000 1.363 189 I CB -0.683 37.461 38.000 0.241 0.000 1.051 189 I HN 0.319 nan 8.210 nan 0.000 0.413 190 G N -0.282 108.547 108.800 0.048 0.000 2.446 190 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 190 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 190 G C 1.763 176.637 174.900 -0.044 0.000 1.168 190 G CA 0.919 46.023 45.100 0.007 0.000 0.771 190 G HN 0.602 nan 8.290 nan 0.000 0.551 191 A N 0.647 123.433 122.820 -0.057 0.000 1.902 191 A HA 0.031 4.351 4.320 0.000 0.000 0.217 191 A C 2.422 179.851 177.584 -0.257 0.000 1.181 191 A CA 1.395 53.347 52.037 -0.142 0.000 0.623 191 A CB -0.363 18.543 19.000 -0.157 0.000 0.818 191 A HN 0.384 nan 8.150 nan 0.000 0.443 192 I N 0.211 120.622 120.570 -0.265 0.000 2.142 192 I HA -0.245 3.925 4.170 0.000 0.000 0.240 192 I C 2.907 178.815 176.117 -0.349 0.000 1.078 192 I CA 1.896 62.910 61.300 -0.478 0.000 1.343 192 I CB -0.611 37.205 38.000 -0.307 0.000 1.046 192 I HN 0.536 nan 8.210 nan 0.000 0.405 193 T N -0.472 113.986 114.554 -0.159 0.000 2.746 193 T HA -0.141 4.210 4.350 0.000 0.000 0.267 193 T C 2.038 176.678 174.700 -0.100 0.000 1.039 193 T CA 1.014 63.059 62.100 -0.091 0.000 1.142 193 T CB -0.711 68.145 68.868 -0.021 0.000 0.866 193 T HN 0.346 nan 8.240 nan 0.000 0.444 194 A N 2.360 125.114 122.820 -0.110 0.000 1.892 194 A HA -0.202 4.118 4.320 0.000 0.000 0.218 194 A C 2.306 179.818 177.584 -0.120 0.000 1.188 194 A CA 2.186 54.166 52.037 -0.096 0.000 0.631 194 A CB -1.400 17.544 19.000 -0.093 0.000 0.822 194 A HN 0.598 nan 8.150 nan 0.000 0.447 195 N N -0.386 118.190 118.700 -0.207 0.000 2.069 195 N HA -0.115 4.625 4.740 0.000 0.000 0.191 195 N C 1.605 177.042 175.510 -0.121 0.000 1.031 195 N CA 1.698 54.609 53.050 -0.231 0.000 0.852 195 N CB -0.285 37.891 38.487 -0.519 0.000 1.018 195 N HN 0.497 nan 8.380 nan 0.000 0.423 196 L N -0.012 121.144 121.223 -0.111 0.000 2.056 196 L HA -0.089 4.251 4.340 0.000 0.000 0.207 196 L C 2.007 178.878 176.870 0.003 0.000 1.078 196 L CA 0.800 55.641 54.840 0.001 0.000 0.749 196 L CB -0.353 41.721 42.059 0.025 0.000 0.901 196 L HN 0.264 nan 8.230 nan 0.000 0.433 197 I N -0.064 120.493 120.570 -0.020 0.000 2.315 197 I HA -0.229 3.941 4.170 0.000 0.000 0.248 197 I C 2.606 178.718 176.117 -0.009 0.000 1.117 197 I CA 1.091 62.384 61.300 -0.011 0.000 1.404 197 I CB -0.367 37.624 38.000 -0.016 0.000 1.071 197 I HN 0.172 nan 8.210 nan 0.000 0.419 198 A N 0.480 123.289 122.820 -0.019 0.000 2.167 198 A HA 0.060 4.380 4.320 0.000 0.000 0.214 198 A C 2.174 179.761 177.584 0.004 0.000 1.151 198 A CA 1.256 53.285 52.037 -0.012 0.000 0.735 198 A CB -0.818 18.168 19.000 -0.024 0.000 0.802 198 A HN 0.459 nan 8.150 nan 0.000 0.467 199 G N -2.156 106.654 108.800 0.016 0.000 3.042 199 G HA2 0.385 4.345 3.960 0.000 0.000 0.212 199 G HA3 0.385 4.345 3.960 0.000 0.000 0.212 199 G C 0.998 175.917 174.900 0.032 0.000 1.166 199 G CA 0.503 45.625 45.100 0.036 0.000 0.767 199 G HN 1.495 nan 8.290 nan 0.000 0.546 200 G N -0.495 108.318 108.800 0.021 0.000 2.231 200 G HA2 -0.208 3.752 3.960 0.000 0.000 0.206 200 G HA3 -0.208 3.752 3.960 0.000 0.000 0.206 200 G C 0.527 175.437 174.900 0.017 0.000 0.996 200 G CA -0.587 44.523 45.100 0.018 0.000 0.645 200 G HN 0.345 nan 8.290 nan 0.000 0.498 201 R N 1.393 121.906 120.500 0.021 0.000 2.590 201 R HA 0.435 4.775 4.340 0.000 0.000 0.274 201 R C 0.765 177.072 176.300 0.012 0.000 1.061 201 R CA 0.273 56.384 56.100 0.019 0.000 1.081 201 R CB 0.893 31.209 30.300 0.027 0.000 0.984 201 R HN 0.353 nan 8.270 nan 0.000 0.448 202 S N 3.852 119.559 115.700 0.010 0.000 2.549 202 S HA 0.220 4.690 4.470 0.000 0.000 0.283 202 S C -2.038 172.567 174.600 0.007 0.000 1.320 202 S CA -1.166 57.038 58.200 0.008 0.000 1.058 202 S CB 0.449 63.653 63.200 0.007 0.000 0.882 202 S HN 0.257 nan 8.310 nan 0.000 0.498 203 P HA 0.130 nan 4.420 nan 0.000 0.271 203 P C 0.026 177.332 177.300 0.009 0.000 1.238 203 P CA 0.609 63.713 63.100 0.007 0.000 0.794 203 P CB 0.099 31.801 31.700 0.005 0.000 0.959 204 D N -2.737 117.671 120.400 0.013 0.000 2.931 204 D HA -0.277 4.363 4.640 0.000 0.000 0.228 204 D C -0.213 176.095 176.300 0.013 0.000 1.180 204 D CA 1.207 55.215 54.000 0.014 0.000 0.784 204 D CB -2.194 38.613 40.800 0.012 0.000 1.093 204 D HN 0.605 nan 8.370 nan 0.000 0.421 205 E N 0.384 120.591 120.200 0.012 0.000 2.290 205 E HA 0.324 4.674 4.350 0.000 0.000 0.277 205 E C -2.197 174.410 176.600 0.010 0.000 1.035 205 E CA -2.162 54.244 56.400 0.010 0.000 0.873 205 E CB 0.708 30.413 29.700 0.008 0.000 1.029 205 E HN 0.033 nan 8.360 nan 0.000 0.419 206 P HA -0.103 nan 4.420 nan 0.000 0.263 206 P C -1.163 176.137 177.300 -0.000 0.000 1.175 206 P CA 0.238 63.344 63.100 0.010 0.000 0.761 206 P CB 0.606 32.310 31.700 0.007 0.000 0.794 207 V N 2.438 122.353 119.914 0.003 0.000 2.876 207 V HA 0.797 4.917 4.120 0.000 0.000 0.312 207 V C -0.197 175.884 176.094 -0.023 0.000 1.085 207 V CA -0.821 61.456 62.300 -0.039 0.000 0.945 207 V CB 2.233 34.029 31.823 -0.043 0.000 1.017 207 V HN 0.619 nan 8.190 nan 0.000 0.428 208 A N 2.871 125.636 122.820 -0.091 0.000 2.393 208 A HA 0.901 5.221 4.320 0.000 0.000 0.306 208 A C -1.405 176.094 177.584 -0.141 0.000 1.050 208 A CA -0.376 51.645 52.037 -0.027 0.000 0.724 208 A CB 1.082 20.084 19.000 0.003 0.000 1.248 208 A HN 0.602 nan 8.150 nan 0.000 0.424 209 F N 1.567 121.518 119.950 0.002 0.000 2.415 209 F HA 0.521 5.048 4.527 0.000 0.000 0.348 209 F C 0.073 175.869 175.800 -0.006 0.000 1.119 209 F CA -0.360 57.638 58.000 -0.002 0.000 1.069 209 F CB 2.210 41.208 39.000 -0.003 0.000 1.124 209 F HN 0.249 nan 8.300 nan 0.000 0.472 210 V N 3.498 123.489 119.914 0.129 0.000 2.349 210 V HA 0.265 4.386 4.120 0.000 0.000 0.284 210 V C -0.604 175.528 176.094 0.064 0.000 1.014 210 V CA -0.847 61.498 62.300 0.074 0.000 0.826 210 V CB 1.031 32.872 31.823 0.031 0.000 1.009 210 V HN 0.829 nan 8.190 nan 0.000 0.431 211 C N 4.691 124.028 119.300 0.062 0.000 2.330 211 C HA 0.404 4.864 4.460 0.000 0.000 0.344 211 C C 1.052 176.053 174.990 0.017 0.000 1.273 211 C CA -0.827 58.217 59.018 0.043 0.000 1.879 211 C CB 0.073 27.837 27.740 0.040 0.000 2.376 211 C HN 0.963 nan 8.230 nan 0.000 0.534 212 N N 1.295 120.001 118.700 0.010 0.000 2.686 212 N HA -0.191 4.549 4.740 0.000 0.000 0.261 212 N C 0.082 175.579 175.510 -0.023 0.000 1.001 212 N CA 1.006 54.053 53.050 -0.004 0.000 0.764 212 N CB -0.545 37.942 38.487 -0.001 0.000 0.898 212 N HN 0.968 nan 8.380 nan 0.000 0.544 213 A N 0.202 123.003 122.820 -0.030 0.000 2.531 213 A HA 0.462 4.782 4.320 0.000 0.000 0.236 213 A C 1.439 178.939 177.584 -0.140 0.000 1.062 213 A CA 0.717 52.723 52.037 -0.052 0.000 0.760 213 A CB 0.127 19.105 19.000 -0.037 0.000 0.995 213 A HN 1.604 nan 8.150 nan 0.000 0.501 214 A N 1.092 123.789 122.820 -0.205 0.000 2.930 214 A HA 0.029 4.349 4.320 0.000 0.000 0.273 214 A C 0.714 178.169 177.584 -0.214 0.000 1.435 214 A CA 1.628 53.374 52.037 -0.485 0.000 0.780 214 A CB -2.438 15.985 19.000 -0.961 0.000 1.034 214 A HN 2.863 nan 8.150 nan 0.000 0.562 215 T N -5.324 109.180 114.554 -0.083 0.000 2.896 215 T HA 0.722 5.072 4.350 0.000 0.000 0.297 215 T C -1.754 172.941 174.700 -0.008 0.000 1.108 215 T CA -1.069 61.011 62.100 -0.034 0.000 1.004 215 T CB 1.964 70.814 68.868 -0.030 0.000 1.159 215 T HN -0.117 nan 8.240 nan 0.000 0.499 216 P HA -0.088 nan 4.420 nan 0.000 0.218 216 P C 1.139 178.436 177.300 -0.004 0.000 1.146 216 P CA 1.112 64.213 63.100 0.002 0.000 0.813 216 P CB 0.032 31.736 31.700 0.006 0.000 0.778 217 Q N -1.146 118.651 119.800 -0.005 0.000 2.378 217 Q HA -0.032 4.308 4.340 0.000 0.000 0.205 217 Q C 0.835 176.831 176.000 -0.007 0.000 0.954 217 Q CA 0.225 56.025 55.803 -0.005 0.000 0.901 217 Q CB -0.649 28.088 28.738 -0.001 0.000 0.981 217 Q HN 0.401 nan 8.270 nan 0.000 0.483 218 Q N 0.450 120.244 119.800 -0.011 0.000 2.658 218 Q HA 0.035 4.375 4.340 0.000 0.000 0.367 218 Q C -1.085 174.910 176.000 -0.009 0.000 1.107 218 Q CA 0.382 56.178 55.803 -0.010 0.000 1.128 218 Q CB 0.237 28.966 28.738 -0.015 0.000 1.099 218 Q HN 0.311 nan 8.270 nan 0.000 0.418 219 A N 3.888 126.709 122.820 0.002 0.000 2.422 219 A HA 0.666 4.986 4.320 0.000 0.000 0.302 219 A C -1.464 176.134 177.584 0.024 0.000 1.041 219 A CA -0.656 51.384 52.037 0.005 0.000 0.708 219 A CB 1.882 20.883 19.000 0.001 0.000 1.257 219 A HN 0.486 nan 8.150 nan 0.000 0.414 220 V N 2.525 122.453 119.914 0.023 0.000 2.531 220 V HA 0.629 4.749 4.120 0.000 0.000 0.301 220 V C -0.697 175.431 176.094 0.056 0.000 1.034 220 V CA -0.427 61.901 62.300 0.048 0.000 0.865 220 V CB 1.317 33.156 31.823 0.027 0.000 0.995 220 V HN 1.022 nan 8.190 nan 0.000 0.424 221 L N 3.324 124.611 121.223 0.107 0.000 2.356 221 L HA 0.776 5.116 4.340 0.000 0.000 0.277 221 L C -0.449 176.516 176.870 0.158 0.000 0.996 221 L CA 0.048 54.948 54.840 0.099 0.000 0.822 221 L CB 1.914 43.998 42.059 0.042 0.000 1.256 221 L HN 0.650 nan 8.230 nan 0.000 0.413 222 E N 2.882 123.142 120.200 0.099 0.000 2.204 222 E HA 0.685 5.035 4.350 0.000 0.000 0.276 222 E C -0.647 176.007 176.600 0.090 0.000 0.974 222 E CA -0.619 55.837 56.400 0.093 0.000 0.815 222 E CB 2.099 31.829 29.700 0.051 0.000 1.119 222 E HN 0.818 nan 8.360 nan 0.000 0.393 223 T N 0.402 115.014 114.554 0.097 0.000 2.663 223 T HA 0.334 4.684 4.350 0.000 0.000 0.297 223 T C -1.476 173.271 174.700 0.077 0.000 1.505 223 T CA -0.305 61.855 62.100 0.100 0.000 1.024 223 T CB 1.623 70.594 68.868 0.172 0.000 1.865 223 T HN 0.363 nan 8.240 nan 0.000 0.453 224 T N 0.790 115.392 114.554 0.080 0.000 2.889 224 T HA 0.518 4.868 4.350 0.000 0.000 0.315 224 T C 1.091 175.823 174.700 0.054 0.000 1.291 224 T CA -0.557 61.572 62.100 0.049 0.000 1.028 224 T CB 1.446 70.336 68.868 0.037 0.000 1.235 224 T HN 0.503 nan 8.240 nan 0.000 0.491 225 L N 1.591 122.833 121.223 0.032 0.000 2.013 225 L HA -0.138 4.202 4.340 0.000 0.000 0.212 225 L C 2.877 179.765 176.870 0.030 0.000 1.073 225 L CA 2.055 56.911 54.840 0.027 0.000 0.753 225 L CB -0.583 41.483 42.059 0.011 0.000 0.890 225 L HN 0.851 nan 8.230 nan 0.000 0.432 226 A N 0.236 123.070 122.820 0.023 0.000 1.908 226 A HA -0.207 4.113 4.320 0.000 0.000 0.218 226 A C 2.229 179.828 177.584 0.026 0.000 1.181 226 A CA 1.726 53.774 52.037 0.017 0.000 0.627 226 A CB -0.414 18.593 19.000 0.011 0.000 0.818 226 A HN 0.424 nan 8.150 nan 0.000 0.445 227 R N -0.666 119.857 120.500 0.037 0.000 2.334 227 R HA 0.363 4.703 4.340 0.000 0.000 0.216 227 R C 2.079 178.415 176.300 0.060 0.000 0.905 227 R CA 0.526 56.648 56.100 0.037 0.000 1.064 227 R CB -0.184 30.134 30.300 0.030 0.000 1.046 227 R HN 0.442 nan 8.270 nan 0.000 0.508 228 A N 1.775 124.662 122.820 0.112 0.000 1.892 228 A HA -0.245 4.075 4.320 0.000 0.000 0.218 228 A C 2.106 179.756 177.584 0.111 0.000 1.188 228 A CA 1.641 53.814 52.037 0.226 0.000 0.631 228 A CB -0.291 18.910 19.000 0.335 0.000 0.822 228 A HN 0.268 nan 8.150 nan 0.000 0.447 229 E N 0.056 120.301 120.200 0.075 0.000 2.072 229 E HA -0.082 4.268 4.350 0.000 0.000 0.190 229 E C 2.226 178.809 176.600 -0.027 0.000 0.982 229 E CA 1.199 57.614 56.400 0.024 0.000 0.803 229 E CB -0.302 29.415 29.700 0.028 0.000 0.755 229 E HN 0.458 nan 8.360 nan 0.000 0.453 230 A N 1.664 124.474 122.820 -0.017 0.000 1.898 230 A HA -0.184 4.136 4.320 0.000 0.000 0.216 230 A C 1.678 179.231 177.584 -0.052 0.000 1.181 230 A CA 1.976 53.995 52.037 -0.029 0.000 0.620 230 A CB -0.419 18.571 19.000 -0.016 0.000 0.819 230 A HN 0.419 nan 8.150 nan 0.000 0.442 231 D N -1.332 119.032 120.400 -0.060 0.000 2.360 231 D HA 0.056 4.696 4.640 0.000 0.000 0.210 231 D C 1.333 177.537 176.300 -0.159 0.000 1.047 231 D CA 0.655 54.606 54.000 -0.081 0.000 0.854 231 D CB -0.360 40.413 40.800 -0.046 0.000 0.936 231 D HN 0.140 nan 8.370 nan 0.000 0.514 232 V N 0.583 120.340 119.914 -0.261 0.000 2.358 232 V HA -0.110 4.010 4.120 0.000 0.000 0.246 232 V C 2.308 178.257 176.094 -0.241 0.000 1.047 232 V CA 1.969 64.014 62.300 -0.426 0.000 1.035 232 V CB -0.492 30.863 31.823 -0.779 0.000 0.658 232 V HN 0.294 nan 8.190 nan 0.000 0.452 233 A N 0.177 122.902 122.820 -0.159 0.000 1.865 233 A HA -0.107 4.213 4.320 0.000 0.000 0.217 233 A C 2.451 179.983 177.584 -0.086 0.000 1.191 233 A CA 2.389 54.366 52.037 -0.101 0.000 0.623 233 A CB -1.206 17.753 19.000 -0.068 0.000 0.826 233 A HN 0.879 nan 8.150 nan 0.000 0.444 234 A N -0.572 122.200 122.820 -0.080 0.000 1.972 234 A HA 0.225 4.545 4.320 0.000 0.000 0.219 234 A C 2.309 179.853 177.584 -0.067 0.000 1.169 234 A CA 1.880 53.880 52.037 -0.062 0.000 0.635 234 A CB -0.724 18.245 19.000 -0.050 0.000 0.810 234 A HN 1.106 nan 8.150 nan 0.000 0.446 235 A N -1.961 120.804 122.820 -0.091 0.000 2.169 235 A HA 0.401 4.721 4.320 0.000 0.000 0.212 235 A C 1.923 179.459 177.584 -0.081 0.000 1.153 235 A CA 1.228 53.214 52.037 -0.086 0.000 0.756 235 A CB -0.853 18.084 19.000 -0.105 0.000 0.813 235 A HN 1.826 nan 8.150 nan 0.000 0.471 236 G N -1.280 107.467 108.800 -0.088 0.000 2.168 236 G HA2 -0.214 3.746 3.960 0.000 0.000 0.263 236 G HA3 -0.214 3.746 3.960 0.000 0.000 0.263 236 G C 0.150 175.005 174.900 -0.075 0.000 0.977 236 G CA 0.286 45.344 45.100 -0.071 0.000 0.659 236 G HN 0.325 nan 8.290 nan 0.000 0.533 237 L N 0.355 121.514 121.223 -0.107 0.000 2.499 237 L HA 0.440 4.780 4.340 0.000 0.000 0.281 237 L C 0.783 177.615 176.870 -0.064 0.000 1.234 237 L CA 0.987 55.772 54.840 -0.091 0.000 0.839 237 L CB 0.474 42.452 42.059 -0.135 0.000 1.104 237 L HN 0.436 nan 8.230 nan 0.000 0.500 238 E N 2.774 122.960 120.200 -0.024 0.000 2.367 238 E HA 0.415 4.765 4.350 0.000 0.000 0.273 238 E C -2.327 174.287 176.600 0.023 0.000 0.903 238 E CA -1.749 54.649 56.400 -0.004 0.000 0.764 238 E CB 2.419 32.116 29.700 -0.004 0.000 1.252 238 E HN 0.394 nan 8.360 nan 0.000 0.446 239 P HA 0.080 nan 4.420 nan 0.000 0.267 239 P C -2.487 174.836 177.300 0.039 0.000 1.200 239 P CA -0.967 62.160 63.100 0.045 0.000 0.772 239 P CB -0.407 31.321 31.700 0.045 0.000 0.855 240 P HA 0.406 nan 4.420 nan 0.000 0.281 240 P C -1.156 176.171 177.300 0.045 0.000 1.252 240 P CA -0.248 62.880 63.100 0.048 0.000 0.778 240 P CB 0.915 32.643 31.700 0.046 0.000 0.895 241 A N 3.897 126.749 122.820 0.054 0.000 2.498 241 A HA 0.707 5.027 4.320 0.000 0.000 0.298 241 A C -0.834 176.751 177.584 0.001 0.000 1.075 241 A CA -0.739 51.334 52.037 0.059 0.000 0.714 241 A CB 1.327 20.414 19.000 0.144 0.000 1.299 241 A HN 0.425 nan 8.150 nan 0.000 0.407 242 I N 1.804 122.348 120.570 -0.043 0.000 2.412 242 I HA 0.415 4.585 4.170 0.000 0.000 0.296 242 I C -0.575 175.467 176.117 -0.125 0.000 0.987 242 I CA -0.497 60.721 61.300 -0.136 0.000 1.180 242 I CB 1.619 39.503 38.000 -0.193 0.000 1.340 242 I HN 0.327 nan 8.210 nan 0.000 0.455 243 V N 6.817 126.623 119.914 -0.179 0.000 2.417 243 V HA 0.410 4.530 4.120 0.000 0.000 0.291 243 V C -0.101 175.867 176.094 -0.210 0.000 1.024 243 V CA -0.761 61.334 62.300 -0.342 0.000 0.861 243 V CB 2.330 33.883 31.823 -0.449 0.000 0.985 243 V HN 0.507 nan 8.190 nan 0.000 0.436 244 V N 6.595 126.389 119.914 -0.200 0.000 2.555 244 V HA 0.738 4.858 4.120 0.000 0.000 0.302 244 V C -0.610 175.419 176.094 -0.109 0.000 1.038 244 V CA -0.212 62.022 62.300 -0.109 0.000 0.887 244 V CB 2.200 33.989 31.823 -0.057 0.000 0.991 244 V HN 0.638 nan 8.190 nan 0.000 0.434 245 V N 6.012 125.886 119.914 -0.068 0.000 2.628 245 V HA 1.047 5.167 4.120 0.000 0.000 0.306 245 V C 0.500 176.578 176.094 -0.027 0.000 1.045 245 V CA 0.425 62.698 62.300 -0.045 0.000 0.905 245 V CB 0.956 32.767 31.823 -0.019 0.000 0.997 245 V HN 1.609 nan 8.190 nan 0.000 0.436 246 G N 3.095 111.885 108.800 -0.017 0.000 2.381 246 G HA2 0.003 3.964 3.960 0.000 0.000 0.672 246 G HA3 0.003 3.964 3.960 0.000 0.000 0.672 246 G C -0.042 174.854 174.900 -0.005 0.000 1.324 246 G CA -0.374 44.720 45.100 -0.010 0.000 0.975 246 G HN 0.492 nan 8.290 nan 0.000 0.593 247 E N -0.294 119.906 120.200 0.000 0.000 2.267 247 E HA -0.162 4.188 4.350 0.000 0.000 0.197 247 E C 2.888 179.489 176.600 0.003 0.000 0.998 247 E CA 1.631 58.034 56.400 0.005 0.000 0.830 247 E CB -0.414 29.293 29.700 0.010 0.000 0.751 247 E HN 1.201 nan 8.360 nan 0.000 0.491 248 V N -1.312 118.605 119.914 0.004 0.000 2.688 248 V HA -0.198 3.922 4.120 0.000 0.000 0.256 248 V C 2.255 178.342 176.094 -0.013 0.000 1.084 248 V CA 1.248 63.545 62.300 -0.006 0.000 1.103 248 V CB -1.027 30.802 31.823 0.011 0.000 0.688 248 V HN 0.004 nan 8.190 nan 0.000 0.480 249 V N 0.560 120.470 119.914 -0.007 0.000 2.407 249 V HA -0.187 3.933 4.120 0.000 0.000 0.248 249 V C 2.904 178.996 176.094 -0.003 0.000 1.055 249 V CA 2.326 64.624 62.300 -0.004 0.000 1.049 249 V CB -0.935 30.886 31.823 -0.004 0.000 0.662 249 V HN 0.517 nan 8.190 nan 0.000 0.455 250 R N -0.274 120.222 120.500 -0.006 0.000 2.249 250 R HA -0.083 4.257 4.340 0.000 0.000 0.230 250 R C 1.990 178.280 176.300 -0.017 0.000 1.121 250 R CA 1.007 57.103 56.100 -0.006 0.000 0.997 250 R CB -0.354 29.944 30.300 -0.003 0.000 0.867 250 R HN 0.467 nan 8.270 nan 0.000 0.465 251 L N -0.148 121.055 121.223 -0.033 0.000 2.478 251 L HA -0.019 4.321 4.340 0.000 0.000 0.223 251 L C 2.559 179.417 176.870 -0.020 0.000 1.140 251 L CA 0.474 55.282 54.840 -0.053 0.000 0.842 251 L CB -0.287 41.703 42.059 -0.115 0.000 0.953 251 L HN 0.133 nan 8.230 nan 0.000 0.452 252 R N 1.100 121.598 120.500 -0.004 0.000 2.081 252 R HA -0.162 4.178 4.340 0.000 0.000 0.235 252 R C 2.370 178.674 176.300 0.008 0.000 1.131 252 R CA 1.403 57.508 56.100 0.009 0.000 0.960 252 R CB -0.224 30.081 30.300 0.009 0.000 0.856 252 R HN 0.273 nan 8.270 nan 0.000 0.436 253 A N 0.685 123.508 122.820 0.004 0.000 1.948 253 A HA -0.191 4.129 4.320 0.000 0.000 0.220 253 A C 2.321 179.911 177.584 0.010 0.000 1.177 253 A CA 1.996 54.036 52.037 0.005 0.000 0.636 253 A CB -0.765 18.237 19.000 0.004 0.000 0.815 253 A HN 0.595 nan 8.150 nan 0.000 0.449 254 A N -1.162 121.663 122.820 0.008 0.000 1.935 254 A HA 0.328 4.648 4.320 0.000 0.000 0.214 254 A C 1.694 179.299 177.584 0.035 0.000 1.178 254 A CA 1.062 53.108 52.037 0.014 0.000 0.640 254 A CB -0.176 18.825 19.000 0.001 0.000 0.825 254 A HN 0.441 nan 8.150 nan 0.000 0.447 255 L N -0.191 121.060 121.223 0.047 0.000 2.910 255 L HA 0.182 4.522 4.340 0.000 0.000 0.252 255 L C 0.015 176.987 176.870 0.169 0.000 1.195 255 L CA -0.194 54.709 54.840 0.104 0.000 1.003 255 L CB 0.238 42.350 42.059 0.089 0.000 1.328 255 L HN 0.122 nan 8.230 nan 0.000 0.540 256 D N 1.518 121.963 120.400 0.076 0.000 2.597 256 D HA -0.084 4.556 4.640 0.000 0.000 0.228 256 D C 1.361 177.656 176.300 -0.008 0.000 1.120 256 D CA -0.259 53.733 54.000 -0.013 0.000 1.083 256 D CB 0.162 40.941 40.800 -0.035 0.000 1.116 256 D HN 0.347 nan 8.370 nan 0.000 0.487 257 W N 2.413 123.691 121.300 -0.036 0.000 2.465 257 W HA -0.101 4.559 4.660 0.000 0.000 0.268 257 W C 0.828 177.319 176.519 -0.047 0.000 1.242 257 W CA -0.135 57.181 57.345 -0.047 0.000 1.248 257 W CB -0.606 28.812 29.460 -0.071 0.000 1.118 257 W HN 0.150 nan 8.180 nan 0.000 0.587 258 I N 2.268 122.367 120.570 -0.786 0.000 2.700 258 I HA -0.089 4.081 4.170 0.000 0.000 0.261 258 I C 2.251 178.225 176.117 -0.239 0.000 1.219 258 I CA 1.334 62.258 61.300 -0.628 0.000 1.463 258 I CB -1.866 35.725 38.000 -0.682 0.000 1.092 258 I HN 0.027 nan 8.210 nan 0.000 0.452 259 G N 1.048 109.761 108.800 -0.146 0.000 3.327 259 G HA2 0.075 4.035 3.960 0.000 0.000 0.218 259 G HA3 0.075 4.035 3.960 0.000 0.000 0.218 259 G C 1.356 176.254 174.900 -0.005 0.000 1.261 259 G CA 0.542 45.611 45.100 -0.053 0.000 1.438 259 G HN 0.451 nan 8.290 nan 0.000 0.530 260 A N -0.189 122.630 122.820 -0.002 0.000 2.239 260 A HA 0.255 4.575 4.320 0.000 0.000 0.209 260 A C 1.700 179.294 177.584 0.016 0.000 1.171 260 A CA 0.181 52.240 52.037 0.037 0.000 0.768 260 A CB -0.018 19.022 19.000 0.066 0.000 0.790 260 A HN 0.448 nan 8.150 nan 0.000 0.478 261 L N -0.720 120.501 121.223 -0.004 0.000 2.783 261 L HA 0.156 4.496 4.340 0.000 0.000 0.236 261 L C -0.260 176.609 176.870 -0.000 0.000 1.225 261 L CA -0.161 54.677 54.840 -0.003 0.000 1.026 261 L CB -0.551 41.500 42.059 -0.013 0.000 1.314 261 L HN 0.273 nan 8.230 nan 0.000 0.489 262 D N 0.349 120.753 120.400 0.007 0.000 2.837 262 D HA -0.149 4.491 4.640 0.000 0.000 0.230 262 D C 0.872 177.176 176.300 0.006 0.000 1.152 262 D CA 1.076 55.083 54.000 0.011 0.000 0.736 262 D CB -0.472 40.335 40.800 0.012 0.000 1.084 262 D HN 0.518 nan 8.370 nan 0.000 0.429 263 G N 0.372 109.173 108.800 0.001 0.000 2.354 263 G HA2 0.227 4.187 3.960 0.000 0.000 0.266 263 G HA3 0.227 4.187 3.960 0.000 0.000 0.266 263 G C 0.336 175.240 174.900 0.007 0.000 1.242 263 G CA -0.563 44.537 45.100 0.000 0.000 0.923 263 G HN 0.155 nan 8.290 nan 0.000 0.476 264 R N 1.373 121.877 120.500 0.008 0.000 3.491 264 R HA 0.258 4.598 4.340 0.000 0.000 0.186 264 R C 1.268 177.575 176.300 0.013 0.000 1.737 264 R CA 0.365 56.472 56.100 0.011 0.000 1.218 264 R CB -0.442 29.864 30.300 0.009 0.000 1.301 264 R HN 0.529 nan 8.270 nan 0.000 0.703 265 K N 1.521 121.932 120.400 0.018 0.000 2.167 265 K HA 0.496 4.817 4.320 0.000 0.000 0.275 265 K C -0.327 176.287 176.600 0.023 0.000 1.103 265 K CA 0.546 56.846 56.287 0.021 0.000 0.963 265 K CB -0.202 32.316 32.500 0.030 0.000 1.243 265 K HN 0.371 nan 8.250 nan 0.000 0.407 266 L N -0.865 120.369 121.223 0.017 0.000 2.415 266 L HA 1.025 5.365 4.340 0.000 0.000 0.256 266 L C 0.031 176.909 176.870 0.012 0.000 1.010 266 L CA -0.538 54.311 54.840 0.016 0.000 0.826 266 L CB 0.973 43.041 42.059 0.015 0.000 1.405 266 L HN 1.545 nan 8.230 nan 0.000 0.410 267 A N 0.000 122.827 122.820 0.012 0.000 2.254 267 A HA 0.000 4.320 4.320 0.000 0.000 0.244 267 A CA 0.000 52.044 52.037 0.011 0.000 0.836 267 A CB 0.000 19.005 19.000 0.008 0.000 0.831 267 A HN 0.000 nan 8.150 nan 0.000 0.486