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 3ku4_1_D DATA FIRST_RESID 17 DATA SEQUENCE LVQLCNPHIA AMKEDILYHF SLSTSTHDFP AMFGDVKFVC VGGSPSRMKA DATA SEQUENCE FIKYVAMELG FXXXXADYPN ICEGTDRYAM FKVGPVLSVS HGMGVPSIAI DATA SEQUENCE MLHELIKLLY HAHCSGVTLI RIGTSGGIGL EPGSVVITRQ AVDPCFKPEF DATA SEQUENCE EQIVLGKREV RNTDLDEQLV QELARCSAEL GEFPTVVGNT MCTLDFYEGQ DATA SEQUENCE GRLDGALCSY TEKDKQDYLR AAYAAGIRNI EMEASVFAAM CNACGLRAAV DATA SEQUENCE VCVTLLNRLE GDQISSPHDV LAEYQQRPQR LVGQFIKKRL M 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.898 176.870 0.046 0.000 1.165 17 L CA 0.000 54.858 54.840 0.031 0.000 0.813 17 L CB 0.000 42.077 42.059 0.030 0.000 0.961 18 V N 2.940 122.894 119.914 0.066 0.000 2.529 18 V HA 0.118 4.238 4.120 0.001 0.000 0.292 18 V C 0.208 176.391 176.094 0.148 0.000 1.028 18 V CA 0.134 62.480 62.300 0.076 0.000 1.074 18 V CB 1.017 32.885 31.823 0.074 0.000 0.958 18 V HN 0.679 nan 8.190 nan 0.000 0.481 19 Q N 4.542 124.386 119.800 0.073 0.000 2.252 19 Q HA 0.736 5.076 4.340 0.001 0.000 0.256 19 Q C -1.015 174.913 176.000 -0.121 0.000 1.020 19 Q CA -0.915 54.914 55.803 0.043 0.000 0.913 19 Q CB 2.204 30.939 28.738 -0.005 0.000 1.286 19 Q HN 0.508 nan 8.270 nan 0.000 0.480 20 L N 0.544 121.589 121.223 -0.297 0.000 2.365 20 L HA 0.280 4.621 4.340 0.001 0.000 0.273 20 L C 0.539 177.269 176.870 -0.234 0.000 1.000 20 L CA -0.613 53.999 54.840 -0.379 0.000 0.819 20 L CB 1.815 43.433 42.059 -0.734 0.000 1.284 20 L HN 0.970 nan 8.230 nan 0.000 0.418 21 C N 2.103 121.303 119.300 -0.168 0.000 2.467 21 C HA 0.061 4.522 4.460 0.001 0.000 0.279 21 C C 1.136 176.057 174.990 -0.115 0.000 1.347 21 C CA 0.019 58.968 59.018 -0.115 0.000 1.748 21 C CB -0.582 27.112 27.740 -0.076 0.000 1.977 21 C HN 0.810 nan 8.230 nan 0.000 0.501 22 N N 1.402 120.026 118.700 -0.126 0.000 2.439 22 N HA 0.283 5.023 4.740 0.001 0.000 0.243 22 N C -1.671 173.744 175.510 -0.158 0.000 1.088 22 N CA -1.940 51.054 53.050 -0.094 0.000 0.940 22 N CB 1.095 39.572 38.487 -0.018 0.000 1.180 22 N HN 0.322 nan 8.380 nan 0.000 0.505 23 P HA -0.071 nan 4.420 nan 0.000 0.226 23 P C 0.691 177.852 177.300 -0.230 0.000 1.153 23 P CA 1.035 63.986 63.100 -0.248 0.000 0.777 23 P CB 0.163 31.681 31.700 -0.304 0.000 0.794 24 H N -0.876 118.177 119.070 -0.027 0.000 2.491 24 H HA -0.005 4.551 4.556 0.000 0.000 0.290 24 H C 1.837 177.168 175.328 0.004 0.000 1.050 24 H CA 0.722 56.767 56.048 -0.006 0.000 1.309 24 H CB -0.308 29.453 29.762 -0.002 0.000 1.392 24 H HN 0.112 nan 8.280 nan 0.000 0.554 25 I N 1.008 121.620 120.570 0.070 0.000 2.179 25 I HA -0.170 4.001 4.170 0.001 0.000 0.242 25 I C 2.696 178.878 176.117 0.109 0.000 1.088 25 I CA 1.035 62.375 61.300 0.068 0.000 1.357 25 I CB -1.324 36.663 38.000 -0.022 0.000 1.051 25 I HN 0.107 nan 8.210 nan 0.000 0.409 26 A N 0.688 123.552 122.820 0.073 0.000 2.015 26 A HA -0.024 4.297 4.320 0.001 0.000 0.219 26 A C 2.510 180.151 177.584 0.095 0.000 1.163 26 A CA 1.593 53.705 52.037 0.124 0.000 0.646 26 A CB -0.619 18.443 19.000 0.104 0.000 0.806 26 A HN 0.412 nan 8.150 nan 0.000 0.448 27 A N -0.509 122.354 122.820 0.072 0.000 1.969 27 A HA 0.144 4.465 4.320 0.001 0.000 0.218 27 A C 1.309 178.939 177.584 0.077 0.000 1.169 27 A CA 0.684 52.764 52.037 0.071 0.000 0.635 27 A CB -0.436 18.613 19.000 0.081 0.000 0.810 27 A HN 0.557 nan 8.150 nan 0.000 0.445 28 M N 0.208 119.861 119.600 0.088 0.000 2.228 28 M HA 0.115 4.595 4.480 0.001 0.000 0.351 28 M C 1.270 177.608 176.300 0.063 0.000 1.233 28 M CA 0.017 55.362 55.300 0.076 0.000 1.129 28 M CB 1.006 33.654 32.600 0.080 0.000 1.604 28 M HN 0.417 nan 8.290 nan 0.000 0.457 29 K N 1.755 122.184 120.400 0.049 0.000 2.217 29 K HA 0.018 4.338 4.320 0.001 0.000 0.202 29 K C 0.303 176.920 176.600 0.027 0.000 1.051 29 K CA 1.065 57.376 56.287 0.039 0.000 0.952 29 K CB 0.432 32.952 32.500 0.034 0.000 0.736 29 K HN 0.716 nan 8.250 nan 0.000 0.453 30 E N 0.578 120.794 120.200 0.026 0.000 2.292 30 E HA 0.129 4.479 4.350 0.001 0.000 0.272 30 E C -1.871 174.727 176.600 -0.003 0.000 0.881 30 E CA -0.845 55.559 56.400 0.007 0.000 0.754 30 E CB 1.722 31.435 29.700 0.022 0.000 1.201 30 E HN 0.130 nan 8.360 nan 0.000 0.425 31 D N 4.254 124.619 120.400 -0.059 0.000 2.408 31 D HA 0.373 5.014 4.640 0.001 0.000 0.243 31 D C -1.004 175.229 176.300 -0.112 0.000 1.075 31 D CA -0.418 53.542 54.000 -0.065 0.000 0.832 31 D CB 0.924 41.723 40.800 -0.001 0.000 1.162 31 D HN 0.396 nan 8.370 nan 0.000 0.515 32 I N 4.383 124.831 120.570 -0.203 0.000 2.330 32 I HA 0.225 4.395 4.170 0.001 0.000 0.289 32 I C -0.061 175.691 176.117 -0.608 0.000 1.001 32 I CA -0.799 60.319 61.300 -0.303 0.000 1.193 32 I CB 1.486 39.323 38.000 -0.272 0.000 1.345 32 I HN 0.250 nan 8.210 nan 0.000 0.461 33 L N 7.363 128.419 121.223 -0.277 0.000 2.375 33 L HA 0.180 4.521 4.340 0.001 0.000 0.276 33 L C 0.536 177.275 176.870 -0.217 0.000 1.162 33 L CA -0.412 54.270 54.840 -0.262 0.000 0.991 33 L CB -0.397 41.666 42.059 0.007 0.000 1.315 33 L HN 0.634 nan 8.230 nan 0.000 0.431 34 Y N 0.568 120.839 120.300 -0.048 0.000 2.151 34 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 34 Y C 2.372 178.137 175.900 -0.224 0.000 1.166 34 Y CA 1.358 59.362 58.100 -0.160 0.000 1.163 34 Y CB -0.544 37.743 38.460 -0.287 0.000 0.974 34 Y HN 0.556 nan 8.280 nan 0.000 0.511 35 H N -2.302 116.823 119.070 0.091 0.000 2.539 35 H HA 0.136 4.692 4.556 0.001 0.000 0.267 35 H C 0.970 176.462 175.328 0.273 0.000 0.982 35 H CA 0.574 56.704 56.048 0.136 0.000 1.146 35 H CB -0.175 29.725 29.762 0.230 0.000 1.382 35 H HN 0.442 nan 8.280 nan 0.000 0.577 36 F N 0.148 120.235 119.950 0.229 0.000 2.678 36 F HA 0.090 4.618 4.527 0.001 0.000 0.305 36 F C 0.818 176.653 175.800 0.058 0.000 1.090 36 F CA -0.453 57.627 58.000 0.133 0.000 1.272 36 F CB 0.654 39.704 39.000 0.083 0.000 1.060 36 F HN -0.185 nan 8.300 nan 0.000 0.576 37 S N 1.945 117.774 115.700 0.216 0.000 3.549 37 S HA -0.187 4.284 4.470 0.001 0.000 0.366 37 S C -0.237 174.414 174.600 0.086 0.000 1.012 37 S CA 0.301 58.582 58.200 0.136 0.000 1.141 37 S CB -1.786 61.488 63.200 0.124 0.000 0.910 37 S HN 0.266 nan 8.310 nan 0.000 0.471 38 L N 0.381 121.651 121.223 0.078 0.000 2.354 38 L HA 0.839 5.179 4.340 0.001 0.000 0.269 38 L C 0.109 177.073 176.870 0.157 0.000 1.005 38 L CA -0.473 54.317 54.840 -0.084 0.000 0.819 38 L CB 2.191 44.221 42.059 -0.048 0.000 1.311 38 L HN 0.234 nan 8.230 nan 0.000 0.423 39 S N -0.460 115.426 115.700 0.310 0.000 2.546 39 S HA 0.297 4.768 4.470 0.001 0.000 0.274 39 S C 0.470 175.344 174.600 0.457 0.000 1.121 39 S CA -0.416 57.974 58.200 0.318 0.000 0.887 39 S CB 2.041 65.361 63.200 0.201 0.000 1.094 39 S HN 0.650 nan 8.310 nan 0.000 0.474 40 T N 2.294 116.994 114.554 0.244 0.000 2.881 40 T HA -0.079 4.271 4.350 0.001 0.000 0.270 40 T C 1.862 176.637 174.700 0.124 0.000 1.068 40 T CA 2.006 64.185 62.100 0.133 0.000 1.131 40 T CB -0.365 68.365 68.868 -0.231 0.000 0.871 40 T HN 0.775 nan 8.240 nan 0.000 0.479 41 S N 0.580 116.340 115.700 0.099 0.000 2.501 41 S HA -0.019 4.452 4.470 0.001 0.000 0.220 41 S C 1.929 176.558 174.600 0.048 0.000 0.997 41 S CA 0.988 59.224 58.200 0.061 0.000 0.919 41 S CB -0.222 63.003 63.200 0.043 0.000 0.778 41 S HN 0.591 nan 8.310 nan 0.000 0.523 42 T N -2.228 112.376 114.554 0.082 0.000 3.010 42 T HA 0.377 4.728 4.350 0.001 0.000 0.257 42 T C -0.065 174.461 174.700 -0.291 0.000 1.020 42 T CA -0.264 61.795 62.100 -0.068 0.000 0.938 42 T CB -0.175 68.655 68.868 -0.063 0.000 1.049 42 T HN 0.479 nan 8.240 nan 0.000 0.522 43 H N 0.566 119.634 119.070 -0.003 0.000 2.768 43 H HA 0.587 5.144 4.556 0.001 0.000 0.371 43 H C -1.476 173.798 175.328 -0.090 0.000 1.151 43 H CA -0.891 55.081 56.048 -0.126 0.000 1.165 43 H CB 1.613 31.180 29.762 -0.325 0.000 1.722 43 H HN -0.007 nan 8.280 nan 0.000 0.543 44 D N 2.804 123.184 120.400 -0.034 0.000 2.456 44 D HA 0.056 4.696 4.640 0.001 0.000 0.219 44 D C 0.202 176.485 176.300 -0.029 0.000 1.126 44 D CA -0.085 53.916 54.000 0.002 0.000 0.890 44 D CB 0.038 40.817 40.800 -0.034 0.000 1.025 44 D HN 0.377 nan 8.370 nan 0.000 0.511 45 F N 3.247 123.224 119.950 0.046 0.000 2.113 45 F HA -0.007 4.521 4.527 0.001 0.000 0.297 45 F C -0.576 175.269 175.800 0.075 0.000 1.103 45 F CA 0.804 58.888 58.000 0.139 0.000 1.248 45 F CB -1.177 37.924 39.000 0.167 0.000 0.999 45 F HN 0.390 nan 8.300 nan 0.000 0.475 46 P HA -0.204 nan 4.420 nan 0.000 0.215 46 P C 1.415 178.739 177.300 0.039 0.000 1.153 46 P CA 2.316 65.457 63.100 0.070 0.000 0.853 46 P CB -0.212 31.506 31.700 0.030 0.000 0.788 47 A N -1.492 121.321 122.820 -0.011 0.000 1.968 47 A HA -0.116 4.204 4.320 0.001 0.000 0.217 47 A C 2.148 179.637 177.584 -0.157 0.000 1.169 47 A CA 1.534 53.535 52.037 -0.060 0.000 0.638 47 A CB -1.252 17.711 19.000 -0.062 0.000 0.812 47 A HN 0.121 nan 8.150 nan 0.000 0.446 48 M N -2.502 116.915 119.600 -0.305 0.000 2.334 48 M HA 0.139 4.620 4.480 0.001 0.000 0.266 48 M C 0.700 176.558 176.300 -0.737 0.000 1.082 48 M CA 1.301 56.182 55.300 -0.698 0.000 1.141 48 M CB 0.113 31.952 32.600 -1.269 0.000 1.380 48 M HN 0.492 nan 8.290 nan 0.000 0.440 49 F N -2.547 117.409 119.950 0.010 0.000 2.915 49 F HA 0.340 4.868 4.527 0.001 0.000 0.347 49 F C 1.964 177.792 175.800 0.046 0.000 1.104 49 F CA -0.340 57.681 58.000 0.034 0.000 1.126 49 F CB -0.421 38.621 39.000 0.071 0.000 1.145 49 F HN 0.028 nan 8.300 nan 0.000 0.541 50 G N 1.027 109.932 108.800 0.174 0.000 2.485 50 G HA2 -0.292 3.669 3.960 0.001 0.000 0.221 50 G HA3 -0.292 3.669 3.960 0.001 0.000 0.221 50 G C 1.220 176.181 174.900 0.102 0.000 1.115 50 G CA 1.616 46.796 45.100 0.133 0.000 0.751 50 G HN 0.436 nan 8.290 nan 0.000 0.567 51 D N 0.085 120.539 120.400 0.089 0.000 2.339 51 D HA 0.039 4.680 4.640 0.001 0.000 0.217 51 D C 0.850 177.190 176.300 0.066 0.000 1.050 51 D CA -0.321 53.719 54.000 0.068 0.000 0.856 51 D CB -0.437 40.401 40.800 0.064 0.000 0.922 51 D HN 0.113 nan 8.370 nan 0.000 0.518 52 V N 1.522 121.494 119.914 0.097 0.000 2.557 52 V HA -0.030 4.090 4.120 0.001 0.000 0.301 52 V C 1.305 177.387 176.094 -0.021 0.000 1.026 52 V CA 0.468 62.817 62.300 0.083 0.000 1.137 52 V CB 1.009 32.909 31.823 0.129 0.000 0.917 52 V HN 0.101 nan 8.190 nan 0.000 0.484 53 K N 3.865 124.183 120.400 -0.137 0.000 2.435 53 K HA 0.288 4.609 4.320 0.001 0.000 0.199 53 K C -0.280 175.933 176.600 -0.644 0.000 1.153 53 K CA 0.522 56.525 56.287 -0.473 0.000 0.974 53 K CB 0.750 32.776 32.500 -0.790 0.000 0.997 53 K HN 0.542 nan 8.250 nan 0.000 0.547 54 F N 1.019 121.042 119.950 0.121 0.000 2.507 54 F HA 0.347 4.875 4.527 0.001 0.000 0.328 54 F C -0.206 175.681 175.800 0.144 0.000 1.136 54 F CA -1.227 56.869 58.000 0.160 0.000 0.930 54 F CB 1.880 40.998 39.000 0.196 0.000 1.166 54 F HN -0.444 nan 8.300 nan 0.000 0.436 55 V N 2.662 122.739 119.914 0.272 0.000 2.378 55 V HA 0.335 4.455 4.120 0.001 0.000 0.288 55 V C -0.539 175.637 176.094 0.136 0.000 1.016 55 V CA -0.797 61.608 62.300 0.176 0.000 0.840 55 V CB 1.522 33.412 31.823 0.110 0.000 0.994 55 V HN 0.957 nan 8.190 nan 0.000 0.431 56 C N 6.805 126.138 119.300 0.055 0.000 2.329 56 C HA 0.887 5.348 4.460 0.001 0.000 0.329 56 C C 0.041 174.934 174.990 -0.160 0.000 1.275 56 C CA -0.196 58.721 59.018 -0.168 0.000 1.726 56 C CB 0.428 27.787 27.740 -0.636 0.000 2.291 56 C HN 0.912 nan 8.230 nan 0.000 0.514 57 V N 4.009 123.816 119.914 -0.179 0.000 2.962 57 V HA 1.094 5.214 4.120 0.001 0.000 0.313 57 V C -0.147 175.826 176.094 -0.203 0.000 1.099 57 V CA 0.252 62.480 62.300 -0.119 0.000 0.971 57 V CB 1.386 33.218 31.823 0.016 0.000 1.028 57 V HN 1.349 nan 8.190 nan 0.000 0.430 58 G N 0.730 109.340 108.800 -0.317 0.000 2.559 58 G HA2 0.577 4.537 3.960 0.001 0.000 0.291 58 G HA3 0.577 4.537 3.960 0.001 0.000 0.291 58 G C 0.326 174.647 174.900 -0.965 0.000 1.424 58 G CA 0.023 44.822 45.100 -0.501 0.000 0.786 58 G HN 1.279 nan 8.290 nan 0.000 0.485 59 G N -0.064 108.325 108.800 -0.684 0.000 2.453 59 G HA2 0.249 4.209 3.960 0.001 0.000 0.215 59 G HA3 0.249 4.209 3.960 0.001 0.000 0.215 59 G C 1.143 175.912 174.900 -0.219 0.000 1.201 59 G CA 1.942 46.761 45.100 -0.468 0.000 0.784 59 G HN 1.696 nan 8.290 nan 0.000 0.545 60 S N 0.119 115.743 115.700 -0.127 0.000 2.565 60 S HA 0.539 5.010 4.470 0.001 0.000 0.290 60 S C -1.855 172.758 174.600 0.022 0.000 1.150 60 S CA -1.314 56.867 58.200 -0.033 0.000 1.058 60 S CB 2.638 65.827 63.200 -0.018 0.000 1.032 60 S HN -0.066 nan 8.310 nan 0.000 0.510 61 P HA -0.151 nan 4.420 nan 0.000 0.216 61 P C 1.786 179.184 177.300 0.164 0.000 1.150 61 P CA 1.779 64.989 63.100 0.182 0.000 0.843 61 P CB -0.127 31.680 31.700 0.178 0.000 0.787 62 S N -0.449 115.298 115.700 0.078 0.000 2.368 62 S HA -0.178 4.293 4.470 0.001 0.000 0.224 62 S C 2.148 176.756 174.600 0.014 0.000 1.029 62 S CA 0.833 59.053 58.200 0.035 0.000 0.988 62 S CB -1.045 62.167 63.200 0.020 0.000 0.838 62 S HN 0.007 nan 8.310 nan 0.000 0.462 63 R N 0.116 120.622 120.500 0.010 0.000 2.105 63 R HA -0.055 4.286 4.340 0.001 0.000 0.239 63 R C 1.906 178.233 176.300 0.045 0.000 1.135 63 R CA 1.808 57.908 56.100 0.000 0.000 0.967 63 R CB -0.261 30.014 30.300 -0.041 0.000 0.861 63 R HN 0.379 nan 8.270 nan 0.000 0.442 64 M N 0.110 119.760 119.600 0.084 0.000 2.334 64 M HA -0.006 4.475 4.480 0.001 0.000 0.266 64 M C 1.964 178.363 176.300 0.166 0.000 1.082 64 M CA 1.209 56.614 55.300 0.176 0.000 1.141 64 M CB -0.606 32.117 32.600 0.205 0.000 1.380 64 M HN 0.056 nan 8.290 nan 0.000 0.440 65 K N 0.525 120.892 120.400 -0.054 0.000 2.103 65 K HA 0.004 4.325 4.320 0.001 0.000 0.204 65 K C 1.954 178.375 176.600 -0.300 0.000 1.052 65 K CA 1.218 57.168 56.287 -0.563 0.000 0.945 65 K CB 0.081 32.157 32.500 -0.707 0.000 0.722 65 K HN 0.193 nan 8.250 nan 0.000 0.443 66 A N 0.677 123.425 122.820 -0.120 0.000 1.902 66 A HA -0.160 4.161 4.320 0.001 0.000 0.217 66 A C 1.975 179.547 177.584 -0.021 0.000 1.181 66 A CA 1.271 53.267 52.037 -0.069 0.000 0.623 66 A CB -0.773 18.212 19.000 -0.025 0.000 0.818 66 A HN 0.525 nan 8.150 nan 0.000 0.443 67 F N -0.045 119.853 119.950 -0.086 0.000 2.102 67 F HA -0.150 4.377 4.527 0.001 0.000 0.298 67 F C 1.879 177.652 175.800 -0.045 0.000 1.105 67 F CA 1.823 59.806 58.000 -0.029 0.000 1.239 67 F CB -0.182 38.809 39.000 -0.015 0.000 0.991 67 F HN 0.202 nan 8.300 nan 0.000 0.474 68 I N 0.884 121.354 120.570 -0.166 0.000 2.226 68 I HA -0.272 3.898 4.170 0.001 0.000 0.245 68 I C 2.329 178.075 176.117 -0.619 0.000 1.100 68 I CA 1.586 62.669 61.300 -0.361 0.000 1.374 68 I CB -0.578 37.294 38.000 -0.213 0.000 1.057 68 I HN 0.067 nan 8.210 nan 0.000 0.413 69 K N -0.796 119.213 120.400 -0.652 0.000 2.032 69 K HA -0.268 4.052 4.320 0.001 0.000 0.209 69 K C 2.280 178.685 176.600 -0.325 0.000 1.048 69 K CA 2.124 58.033 56.287 -0.630 0.000 0.927 69 K CB -0.547 31.740 32.500 -0.355 0.000 0.712 69 K HN 0.380 nan 8.250 nan 0.000 0.441 70 Y N 1.537 121.629 120.300 -0.347 0.000 2.145 70 Y HA -0.255 4.295 4.550 0.001 0.000 0.286 70 Y C 2.022 177.747 175.900 -0.291 0.000 1.145 70 Y CA 1.690 59.631 58.100 -0.265 0.000 1.148 70 Y CB -0.318 38.001 38.460 -0.234 0.000 0.981 70 Y HN -0.065 nan 8.280 nan 0.000 0.507 71 V N -1.165 118.445 119.914 -0.506 0.000 2.453 71 V HA -0.031 4.090 4.120 0.001 0.000 0.247 71 V C 2.391 178.304 176.094 -0.302 0.000 1.048 71 V CA 1.388 63.390 62.300 -0.497 0.000 1.049 71 V CB -1.771 29.725 31.823 -0.546 0.000 0.672 71 V HN 0.415 nan 8.190 nan 0.000 0.457 72 A N 0.965 123.625 122.820 -0.266 0.000 1.873 72 A HA -0.232 4.089 4.320 0.001 0.000 0.218 72 A C 2.331 179.943 177.584 0.047 0.000 1.193 72 A CA 2.919 54.933 52.037 -0.038 0.000 0.629 72 A CB -0.683 18.315 19.000 -0.003 0.000 0.826 72 A HN 0.582 nan 8.150 nan 0.000 0.447 73 M N -1.232 118.313 119.600 -0.092 0.000 2.086 73 M HA -0.140 4.340 4.480 0.001 0.000 0.261 73 M C 2.065 178.269 176.300 -0.160 0.000 1.067 73 M CA 1.458 56.699 55.300 -0.099 0.000 1.116 73 M CB -0.569 31.953 32.600 -0.130 0.000 1.348 73 M HN 0.342 nan 8.290 nan 0.000 0.407 74 E N 0.492 120.497 120.200 -0.324 0.000 2.204 74 E HA -0.075 4.275 4.350 0.001 0.000 0.195 74 E C 1.886 178.400 176.600 -0.144 0.000 0.990 74 E CA 1.039 57.254 56.400 -0.309 0.000 0.821 74 E CB -0.143 29.238 29.700 -0.533 0.000 0.750 74 E HN 0.546 nan 8.360 nan 0.000 0.477 75 L N -0.737 120.459 121.223 -0.045 0.000 2.567 75 L HA 0.141 4.482 4.340 0.001 0.000 0.225 75 L C 1.047 177.885 176.870 -0.053 0.000 1.119 75 L CA 0.392 55.271 54.840 0.065 0.000 0.871 75 L CB 0.151 42.427 42.059 0.362 0.000 1.036 75 L HN 0.172 nan 8.230 nan 0.000 0.459 76 G N 0.055 108.822 108.800 -0.055 0.000 2.171 76 G HA2 -0.281 3.680 3.960 0.001 0.000 0.238 76 G HA3 -0.281 3.680 3.960 0.001 0.000 0.238 76 G C -0.064 174.700 174.900 -0.227 0.000 1.039 76 G CA -0.273 44.738 45.100 -0.148 0.000 0.759 76 G HN 0.142 nan 8.290 nan 0.000 0.501 83 D N 0.101 120.249 120.400 -0.420 0.000 2.362 83 D HA 0.673 5.313 4.640 0.001 0.000 0.247 83 D C -1.132 174.821 176.300 -0.578 0.000 1.050 83 D CA -0.013 53.779 54.000 -0.347 0.000 0.839 83 D CB 0.858 41.575 40.800 -0.139 0.000 1.283 83 D HN 0.302 nan 8.370 nan 0.000 0.477 84 Y N 3.571 123.871 120.300 -0.000 0.000 2.712 84 Y HA 0.333 4.883 4.550 0.001 0.000 0.328 84 Y C -1.871 174.130 175.900 0.168 0.000 0.995 84 Y CA -2.099 56.024 58.100 0.038 0.000 1.283 84 Y CB 0.996 39.415 38.460 -0.069 0.000 1.092 84 Y HN 0.169 nan 8.280 nan 0.000 0.519 85 P HA 0.001 nan 4.420 nan 0.000 0.275 85 P C -0.236 177.270 177.300 0.344 0.000 1.227 85 P CA -0.312 62.939 63.100 0.251 0.000 0.781 85 P CB 1.074 32.847 31.700 0.121 0.000 0.906 86 N N 2.358 121.234 118.700 0.293 0.000 2.440 86 N HA 0.014 4.755 4.740 0.001 0.000 0.265 86 N C 1.134 176.620 175.510 -0.040 0.000 1.239 86 N CA 0.157 53.211 53.050 0.007 0.000 0.909 86 N CB -0.175 38.327 38.487 0.025 0.000 1.066 86 N HN 0.310 nan 8.380 nan 0.000 0.474 87 I N 1.323 121.817 120.570 -0.127 0.000 2.617 87 I HA -0.115 4.056 4.170 0.001 0.000 0.256 87 I C 0.905 176.991 176.117 -0.052 0.000 1.167 87 I CA 0.293 61.560 61.300 -0.055 0.000 1.469 87 I CB -0.004 37.983 38.000 -0.021 0.000 1.098 87 I HN 0.419 nan 8.210 nan 0.000 0.436 88 C N 0.525 119.766 119.300 -0.097 0.000 2.470 88 C HA 0.243 4.703 4.460 0.001 0.000 0.350 88 C C 0.902 175.908 174.990 0.027 0.000 1.341 88 C CA -0.560 58.455 59.018 -0.005 0.000 2.440 88 C CB 0.555 28.312 27.740 0.029 0.000 2.295 88 C HN 0.265 nan 8.230 nan 0.000 0.645 89 E N 0.114 120.355 120.200 0.068 0.000 2.313 89 E HA 0.397 4.747 4.350 0.001 0.000 0.272 89 E C 1.134 177.768 176.600 0.057 0.000 1.038 89 E CA 0.475 56.913 56.400 0.063 0.000 0.863 89 E CB 0.949 30.692 29.700 0.072 0.000 1.060 89 E HN 0.690 nan 8.360 nan 0.000 0.402 90 G N 2.594 111.426 108.800 0.053 0.000 2.507 90 G HA2 -0.350 3.610 3.960 0.001 0.000 0.221 90 G HA3 -0.350 3.610 3.960 0.001 0.000 0.221 90 G C 1.316 176.243 174.900 0.046 0.000 1.119 90 G CA 1.591 46.723 45.100 0.052 0.000 0.751 90 G HN 0.742 nan 8.290 nan 0.000 0.574 91 T N -0.146 114.434 114.554 0.044 0.000 3.055 91 T HA 0.189 4.540 4.350 0.001 0.000 0.265 91 T C 1.032 175.753 174.700 0.035 0.000 1.111 91 T CA 0.556 62.677 62.100 0.035 0.000 1.118 91 T CB -0.133 68.755 68.868 0.033 0.000 0.909 91 T HN 0.137 nan 8.240 nan 0.000 0.501 92 D N 0.579 121.012 120.400 0.055 0.000 2.378 92 D HA 0.141 4.782 4.640 0.001 0.000 0.238 92 D C 1.211 177.512 176.300 0.001 0.000 1.180 92 D CA -0.318 53.725 54.000 0.073 0.000 0.895 92 D CB 0.782 41.679 40.800 0.161 0.000 1.192 92 D HN 0.227 nan 8.370 nan 0.000 0.438 93 R N 0.607 121.044 120.500 -0.105 0.000 2.189 93 R HA -0.047 4.293 4.340 0.001 0.000 0.218 93 R C 0.066 176.072 176.300 -0.490 0.000 1.074 93 R CA 0.813 56.681 56.100 -0.387 0.000 0.991 93 R CB 0.036 29.939 30.300 -0.661 0.000 0.883 93 R HN 0.498 nan 8.270 nan 0.000 0.457 94 Y N -0.817 119.592 120.300 0.182 0.000 2.524 94 Y HA 0.606 5.157 4.550 0.001 0.000 0.344 94 Y C 0.047 175.983 175.900 0.060 0.000 1.012 94 Y CA -1.342 56.855 58.100 0.161 0.000 1.068 94 Y CB 1.612 40.267 38.460 0.326 0.000 1.249 94 Y HN -0.150 nan 8.280 nan 0.000 0.468 95 A N 2.882 125.767 122.820 0.108 0.000 2.380 95 A HA 0.889 5.210 4.320 0.001 0.000 0.315 95 A C -1.198 176.156 177.584 -0.383 0.000 1.101 95 A CA -0.846 51.096 52.037 -0.158 0.000 0.771 95 A CB 1.812 20.741 19.000 -0.118 0.000 1.287 95 A HN 0.825 nan 8.150 nan 0.000 0.436 96 M N 1.639 120.785 119.600 -0.757 0.000 2.322 96 M HA 0.692 5.172 4.480 0.001 0.000 0.286 96 M C -2.332 173.472 176.300 -0.827 0.000 1.111 96 M CA -0.282 54.637 55.300 -0.635 0.000 0.941 96 M CB 1.282 33.600 32.600 -0.470 0.000 1.671 96 M HN 0.650 nan 8.290 nan 0.000 0.470 97 F N 2.569 122.546 119.950 0.044 0.000 2.576 97 F HA 0.661 5.189 4.527 0.001 0.000 0.313 97 F C -0.601 175.252 175.800 0.087 0.000 1.078 97 F CA -0.803 57.244 58.000 0.078 0.000 0.921 97 F CB 2.051 41.100 39.000 0.082 0.000 1.232 97 F HN 0.432 nan 8.300 nan 0.000 0.459 98 K N 1.458 122.021 120.400 0.272 0.000 2.468 98 K HA 0.790 5.110 4.320 0.001 0.000 0.252 98 K C -2.255 174.411 176.600 0.110 0.000 0.932 98 K CA -0.811 55.578 56.287 0.170 0.000 0.794 98 K CB 2.742 35.331 32.500 0.149 0.000 1.241 98 K HN 0.588 nan 8.250 nan 0.000 0.428 99 V N 4.613 124.523 119.914 -0.006 0.000 2.567 99 V HA 0.613 4.734 4.120 0.001 0.000 0.298 99 V C 0.252 176.100 176.094 -0.410 0.000 1.047 99 V CA 0.845 63.032 62.300 -0.188 0.000 0.880 99 V CB 0.722 32.414 31.823 -0.218 0.000 1.009 99 V HN 1.142 nan 8.190 nan 0.000 0.429 100 G N 8.376 116.933 108.800 -0.404 0.000 2.611 100 G HA2 -0.211 3.750 3.960 0.001 0.000 0.301 100 G HA3 -0.211 3.750 3.960 0.001 0.000 0.301 100 G C -1.371 173.496 174.900 -0.055 0.000 1.233 100 G CA 0.407 45.337 45.100 -0.284 0.000 0.993 100 G HN 0.799 nan 8.290 nan 0.000 0.553 101 P HA 0.282 nan 4.420 nan 0.000 0.255 101 P C 0.041 177.478 177.300 0.227 0.000 1.301 101 P CA 0.480 63.670 63.100 0.150 0.000 0.817 101 P CB 0.080 31.924 31.700 0.239 0.000 1.259 102 V N 1.562 121.570 119.914 0.157 0.000 2.384 102 V HA 0.311 4.432 4.120 0.001 0.000 0.287 102 V C 0.004 176.211 176.094 0.189 0.000 1.020 102 V CA -0.845 61.591 62.300 0.227 0.000 0.850 102 V CB 1.897 33.811 31.823 0.151 0.000 0.987 102 V HN -0.080 nan 8.190 nan 0.000 0.436 103 L N 4.345 125.702 121.223 0.223 0.000 2.322 103 L HA 0.746 5.086 4.340 0.001 0.000 0.281 103 L C -0.021 176.965 176.870 0.193 0.000 1.014 103 L CA 0.394 55.342 54.840 0.179 0.000 0.815 103 L CB 2.061 44.191 42.059 0.118 0.000 1.247 103 L HN 0.673 nan 8.230 nan 0.000 0.421 104 S N 3.957 119.779 115.700 0.203 0.000 2.519 104 S HA 0.861 5.332 4.470 0.001 0.000 0.309 104 S C -1.324 173.341 174.600 0.108 0.000 1.100 104 S CA -0.480 57.851 58.200 0.218 0.000 1.059 104 S CB 0.982 64.435 63.200 0.422 0.000 1.008 104 S HN 0.417 nan 8.310 nan 0.000 0.478 105 V N 4.416 124.344 119.914 0.024 0.000 2.638 105 V HA 0.555 4.676 4.120 0.001 0.000 0.306 105 V C 0.132 176.218 176.094 -0.012 0.000 1.052 105 V CA -0.976 61.298 62.300 -0.043 0.000 0.885 105 V CB 1.799 33.568 31.823 -0.091 0.000 0.999 105 V HN 0.966 nan 8.190 nan 0.000 0.424 106 S N 2.212 117.928 115.700 0.026 0.000 2.601 106 S HA 0.410 4.880 4.470 0.001 0.000 0.271 106 S C 0.517 175.211 174.600 0.156 0.000 1.305 106 S CA -0.126 58.088 58.200 0.023 0.000 1.022 106 S CB 0.493 63.738 63.200 0.075 0.000 0.940 106 S HN 1.066 nan 8.310 nan 0.000 0.525 107 H N 0.081 119.250 119.070 0.165 0.000 3.233 107 H HA 0.418 4.975 4.556 0.001 0.000 0.263 107 H C 0.914 176.425 175.328 0.305 0.000 1.168 107 H CA -0.479 55.685 56.048 0.193 0.000 1.159 107 H CB -0.412 29.354 29.762 0.006 0.000 1.593 107 H HN 1.075 nan 8.280 nan 0.000 0.580 108 G N 2.554 111.549 108.800 0.325 0.000 2.752 108 G HA2 -0.294 3.667 3.960 0.001 0.000 0.234 108 G HA3 -0.294 3.667 3.960 0.001 0.000 0.234 108 G C -0.143 174.921 174.900 0.274 0.000 1.367 108 G CA 0.077 45.319 45.100 0.236 0.000 0.879 108 G HN 0.649 nan 8.290 nan 0.000 0.563 109 M N -0.307 119.385 119.600 0.153 0.000 2.205 109 M HA 0.766 5.247 4.480 0.001 0.000 0.344 109 M C 0.413 176.768 176.300 0.091 0.000 1.085 109 M CA 0.797 56.167 55.300 0.115 0.000 1.001 109 M CB 1.721 34.347 32.600 0.043 0.000 1.626 109 M HN 2.861 nan 8.290 nan 0.000 0.442 110 G N 1.561 110.405 108.800 0.073 0.000 2.629 110 G HA2 -0.068 3.892 3.960 0.001 0.000 0.686 110 G HA3 -0.068 3.892 3.960 0.001 0.000 0.686 110 G C -0.058 174.862 174.900 0.033 0.000 1.232 110 G CA -0.664 44.468 45.100 0.054 0.000 0.803 110 G HN 0.995 nan 8.290 nan 0.000 0.638 111 V N 1.893 121.832 119.914 0.042 0.000 2.277 111 V HA -0.195 3.926 4.120 0.001 0.000 0.253 111 V C 0.698 176.821 176.094 0.048 0.000 1.067 111 V CA 3.158 65.481 62.300 0.038 0.000 1.047 111 V CB -1.108 30.797 31.823 0.137 0.000 0.649 111 V HN 0.700 nan 8.190 nan 0.000 0.447 112 P HA -0.123 nan 4.420 nan 0.000 0.216 112 P C 2.089 179.430 177.300 0.069 0.000 1.153 112 P CA 1.998 65.142 63.100 0.073 0.000 0.848 112 P CB -0.111 31.630 31.700 0.068 0.000 0.787 113 S N -1.096 114.656 115.700 0.088 0.000 2.371 113 S HA -0.098 4.372 4.470 0.001 0.000 0.224 113 S C 1.875 176.573 174.600 0.164 0.000 1.029 113 S CA 0.669 58.968 58.200 0.165 0.000 0.978 113 S CB -0.937 62.377 63.200 0.189 0.000 0.833 113 S HN -0.008 nan 8.310 nan 0.000 0.466 114 I N 1.023 121.614 120.570 0.036 0.000 2.439 114 I HA -0.046 4.125 4.170 0.001 0.000 0.251 114 I C 2.362 178.423 176.117 -0.094 0.000 1.139 114 I CA 1.104 62.342 61.300 -0.103 0.000 1.438 114 I CB -0.446 37.317 38.000 -0.396 0.000 1.085 114 I HN 0.409 nan 8.210 nan 0.000 0.427 115 A N 1.066 123.861 122.820 -0.041 0.000 1.902 115 A HA -0.182 4.138 4.320 0.001 0.000 0.217 115 A C 2.203 179.835 177.584 0.079 0.000 1.181 115 A CA 1.590 53.628 52.037 0.002 0.000 0.623 115 A CB -0.803 18.239 19.000 0.070 0.000 0.818 115 A HN 0.497 nan 8.150 nan 0.000 0.443 116 I N -0.934 119.657 120.570 0.035 0.000 2.142 116 I HA -0.291 3.879 4.170 0.001 0.000 0.240 116 I C 2.765 178.772 176.117 -0.183 0.000 1.078 116 I CA 1.657 62.939 61.300 -0.031 0.000 1.343 116 I CB -0.295 37.637 38.000 -0.114 0.000 1.046 116 I HN 0.380 nan 8.210 nan 0.000 0.405 117 M N 0.826 120.179 119.600 -0.412 0.000 2.082 117 M HA -0.256 4.225 4.480 0.001 0.000 0.258 117 M C 2.352 178.534 176.300 -0.197 0.000 1.069 117 M CA 2.129 57.062 55.300 -0.612 0.000 1.102 117 M CB -0.673 31.465 32.600 -0.771 0.000 1.336 117 M HN 0.227 nan 8.290 nan 0.000 0.404 118 L N -1.271 119.875 121.223 -0.128 0.000 2.093 118 L HA -0.246 4.095 4.340 0.001 0.000 0.208 118 L C 2.321 179.117 176.870 -0.124 0.000 1.085 118 L CA 1.276 56.057 54.840 -0.098 0.000 0.755 118 L CB -0.925 41.051 42.059 -0.137 0.000 0.904 118 L HN 0.385 nan 8.230 nan 0.000 0.435 119 H N -0.167 118.845 119.070 -0.098 0.000 2.319 119 H HA -0.173 4.384 4.556 0.001 0.000 0.299 119 H C 2.244 177.518 175.328 -0.091 0.000 1.092 119 H CA 1.846 57.843 56.048 -0.084 0.000 1.302 119 H CB 0.168 29.892 29.762 -0.065 0.000 1.373 119 H HN 0.333 nan 8.280 nan 0.000 0.497 120 E N -0.200 119.984 120.200 -0.026 0.000 2.152 120 E HA -0.119 4.232 4.350 0.001 0.000 0.192 120 E C 1.993 178.644 176.600 0.084 0.000 0.983 120 E CA 0.702 57.030 56.400 -0.120 0.000 0.818 120 E CB 0.029 29.402 29.700 -0.545 0.000 0.758 120 E HN 0.263 nan 8.360 nan 0.000 0.467 121 L N 1.015 122.343 121.223 0.175 0.000 2.056 121 L HA -0.095 4.246 4.340 0.001 0.000 0.207 121 L C 2.014 178.917 176.870 0.055 0.000 1.078 121 L CA 1.465 56.435 54.840 0.216 0.000 0.749 121 L CB -0.187 41.963 42.059 0.153 0.000 0.901 121 L HN 0.051 nan 8.230 nan 0.000 0.433 122 I N -0.438 120.132 120.570 -0.001 0.000 2.286 122 I HA -0.292 3.878 4.170 0.001 0.000 0.248 122 I C 2.397 178.489 176.117 -0.041 0.000 1.115 122 I CA 1.309 62.584 61.300 -0.041 0.000 1.392 122 I CB -0.333 37.609 38.000 -0.098 0.000 1.065 122 I HN 0.273 nan 8.210 nan 0.000 0.418 123 K N 0.485 120.856 120.400 -0.048 0.000 2.097 123 K HA -0.154 4.167 4.320 0.001 0.000 0.205 123 K C 2.166 178.685 176.600 -0.136 0.000 1.050 123 K CA 1.137 57.351 56.287 -0.121 0.000 0.938 123 K CB -0.257 32.185 32.500 -0.097 0.000 0.718 123 K HN 0.292 nan 8.250 nan 0.000 0.442 124 L N 1.493 122.715 121.223 -0.003 0.000 2.013 124 L HA -0.233 4.107 4.340 0.001 0.000 0.212 124 L C 2.091 178.980 176.870 0.032 0.000 1.073 124 L CA 1.429 56.297 54.840 0.047 0.000 0.753 124 L CB -0.221 41.892 42.059 0.090 0.000 0.890 124 L HN 0.159 nan 8.230 nan 0.000 0.432 125 L N -1.337 119.890 121.223 0.006 0.000 2.083 125 L HA -0.261 4.080 4.340 0.001 0.000 0.209 125 L C 2.518 179.417 176.870 0.049 0.000 1.083 125 L CA 1.626 56.484 54.840 0.031 0.000 0.752 125 L CB -0.805 41.266 42.059 0.019 0.000 0.899 125 L HN 0.415 nan 8.230 nan 0.000 0.433 126 Y N -0.080 120.148 120.300 -0.120 0.000 2.163 126 Y HA -0.248 4.303 4.550 0.001 0.000 0.288 126 Y C 2.864 178.682 175.900 -0.137 0.000 1.136 126 Y CA 1.598 59.615 58.100 -0.139 0.000 1.147 126 Y CB -0.243 38.071 38.460 -0.245 0.000 0.987 126 Y HN 0.137 nan 8.280 nan 0.000 0.509 127 H N 0.065 118.942 119.070 -0.322 0.000 2.422 127 H HA -0.080 4.476 4.556 0.001 0.000 0.298 127 H C 2.236 177.315 175.328 -0.416 0.000 1.098 127 H CA 1.179 56.916 56.048 -0.518 0.000 1.315 127 H CB -0.693 28.642 29.762 -0.712 0.000 1.382 127 H HN 0.538 nan 8.280 nan 0.000 0.523 128 A N -0.162 122.654 122.820 -0.006 0.000 2.209 128 A HA -0.080 4.241 4.320 0.001 0.000 0.212 128 A C 0.145 177.711 177.584 -0.029 0.000 1.158 128 A CA 0.597 52.687 52.037 0.088 0.000 0.742 128 A CB -0.768 18.414 19.000 0.302 0.000 0.790 128 A HN 0.734 nan 8.150 nan 0.000 0.472 129 H N -2.636 116.413 119.070 -0.034 0.000 2.791 129 H HA -0.175 4.381 4.556 0.001 0.000 0.302 129 H C 0.141 175.470 175.328 0.002 0.000 1.198 129 H CA -0.174 55.842 56.048 -0.053 0.000 1.145 129 H CB -2.534 27.203 29.762 -0.041 0.000 1.385 129 H HN 0.561 nan 8.280 nan 0.000 0.409 130 C N 1.302 120.671 119.300 0.115 0.000 2.700 130 C HA 0.419 4.879 4.460 0.001 0.000 0.397 130 C C 1.095 176.117 174.990 0.055 0.000 1.301 130 C CA 0.437 59.504 59.018 0.081 0.000 2.219 130 C CB 0.784 28.563 27.740 0.065 0.000 2.699 130 C HN 0.666 nan 8.230 nan 0.000 0.669 131 S N -0.249 115.465 115.700 0.024 0.000 2.556 131 S HA 0.664 5.134 4.470 0.001 0.000 0.271 131 S C -0.121 174.463 174.600 -0.027 0.000 1.135 131 S CA 0.160 58.364 58.200 0.006 0.000 0.858 131 S CB 1.285 64.490 63.200 0.009 0.000 1.114 131 S HN 2.373 nan 8.310 nan 0.000 0.468 132 G N 0.567 109.351 108.800 -0.027 0.000 2.338 132 G HA2 -0.157 3.804 3.960 0.001 0.000 0.296 132 G HA3 -0.157 3.804 3.960 0.001 0.000 0.296 132 G C -0.119 174.729 174.900 -0.088 0.000 1.040 132 G CA 0.173 45.246 45.100 -0.044 0.000 1.004 132 G HN 1.195 nan 8.290 nan 0.000 0.509 133 V N 0.156 120.033 119.914 -0.061 0.000 2.644 133 V HA 0.712 4.833 4.120 0.001 0.000 0.295 133 V C 0.758 176.847 176.094 -0.008 0.000 1.053 133 V CA 0.065 62.320 62.300 -0.074 0.000 0.987 133 V CB 1.906 33.710 31.823 -0.032 0.000 1.006 133 V HN 0.406 nan 8.190 nan 0.000 0.472 134 T N 5.445 120.025 114.554 0.043 0.000 2.824 134 T HA 0.651 5.001 4.350 0.001 0.000 0.282 134 T C -0.786 174.028 174.700 0.191 0.000 0.993 134 T CA -0.385 61.815 62.100 0.166 0.000 0.967 134 T CB 1.328 70.417 68.868 0.369 0.000 0.960 134 T HN 0.224 nan 8.240 nan 0.000 0.441 135 L N 3.671 124.985 121.223 0.152 0.000 2.307 135 L HA 0.634 4.975 4.340 0.001 0.000 0.284 135 L C -0.500 176.539 176.870 0.283 0.000 1.023 135 L CA -0.306 54.663 54.840 0.215 0.000 0.810 135 L CB 1.171 43.350 42.059 0.201 0.000 1.231 135 L HN 0.593 nan 8.230 nan 0.000 0.423 136 I N 3.066 123.758 120.570 0.202 0.000 2.499 136 I HA 0.459 4.630 4.170 0.001 0.000 0.288 136 I C -0.321 175.706 176.117 -0.149 0.000 1.048 136 I CA -0.766 60.573 61.300 0.065 0.000 1.062 136 I CB 2.041 40.029 38.000 -0.020 0.000 1.238 136 I HN 0.554 nan 8.210 nan 0.000 0.426 137 R N 7.296 127.573 120.500 -0.372 0.000 2.349 137 R HA 0.722 5.063 4.340 0.001 0.000 0.299 137 R C -1.002 175.116 176.300 -0.303 0.000 1.027 137 R CA -0.387 55.404 56.100 -0.516 0.000 0.958 137 R CB 1.148 30.884 30.300 -0.941 0.000 1.047 137 R HN 0.752 nan 8.270 nan 0.000 0.468 138 I N 0.561 120.971 120.570 -0.265 0.000 2.646 138 I HA 0.911 5.082 4.170 0.001 0.000 0.299 138 I C -0.211 175.805 176.117 -0.168 0.000 1.036 138 I CA -0.734 60.440 61.300 -0.210 0.000 1.074 138 I CB 2.497 40.355 38.000 -0.237 0.000 1.258 138 I HN 0.780 nan 8.210 nan 0.000 0.430 139 G N 2.363 111.083 108.800 -0.133 0.000 2.340 139 G HA2 0.505 4.466 3.960 0.001 0.000 0.299 139 G HA3 0.505 4.466 3.960 0.001 0.000 0.299 139 G C -1.062 173.786 174.900 -0.087 0.000 1.291 139 G CA -0.115 44.924 45.100 -0.102 0.000 0.841 139 G HN 0.896 nan 8.290 nan 0.000 0.500 140 T N -1.937 112.579 114.554 -0.063 0.000 2.948 140 T HA 0.868 5.219 4.350 0.001 0.000 0.285 140 T C 0.219 174.901 174.700 -0.030 0.000 1.019 140 T CA 0.307 62.377 62.100 -0.050 0.000 1.013 140 T CB 1.565 70.413 68.868 -0.033 0.000 1.117 140 T HN 2.072 nan 8.240 nan 0.000 0.533 141 S N -0.909 114.779 115.700 -0.021 0.000 2.615 141 S HA 0.727 5.198 4.470 0.001 0.000 0.269 141 S C -0.260 174.347 174.600 0.011 0.000 1.161 141 S CA -0.878 57.321 58.200 -0.001 0.000 0.817 141 S CB 0.996 64.187 63.200 -0.016 0.000 1.131 141 S HN 1.294 nan 8.310 nan 0.000 0.467 142 G N -0.209 108.609 108.800 0.029 0.000 2.325 142 G HA2 0.573 4.533 3.960 0.001 0.000 0.298 142 G HA3 0.573 4.533 3.960 0.001 0.000 0.298 142 G C 0.274 175.178 174.900 0.006 0.000 1.134 142 G CA -0.308 44.808 45.100 0.026 0.000 0.876 142 G HN 1.004 nan 8.290 nan 0.000 0.452 143 G N 0.511 109.309 108.800 -0.003 0.000 2.476 143 G HA2 0.526 4.487 3.960 0.001 0.000 0.286 143 G HA3 0.526 4.487 3.960 0.001 0.000 0.286 143 G C -0.439 174.463 174.900 0.004 0.000 1.177 143 G CA -0.580 44.515 45.100 -0.008 0.000 0.870 143 G HN 0.520 nan 8.290 nan 0.000 0.528 144 I N 1.149 121.734 120.570 0.024 0.000 2.476 144 I HA 0.384 4.555 4.170 0.001 0.000 0.281 144 I C 0.933 177.113 176.117 0.104 0.000 1.040 144 I CA -0.148 61.180 61.300 0.046 0.000 1.094 144 I CB 0.506 38.544 38.000 0.065 0.000 1.219 144 I HN 1.007 nan 8.210 nan 0.000 0.450 145 G N 5.546 114.329 108.800 -0.027 0.000 2.143 145 G HA2 -0.215 3.745 3.960 0.001 0.000 0.248 145 G HA3 -0.215 3.745 3.960 0.001 0.000 0.248 145 G C -0.140 174.768 174.900 0.013 0.000 0.991 145 G CA 0.041 45.074 45.100 -0.112 0.000 0.689 145 G HN 0.488 nan 8.290 nan 0.000 0.522 146 L N 0.090 121.326 121.223 0.021 0.000 2.341 146 L HA 0.559 4.900 4.340 0.001 0.000 0.267 146 L C 0.805 177.667 176.870 -0.014 0.000 1.009 146 L CA -1.257 53.591 54.840 0.014 0.000 0.819 146 L CB 1.623 43.689 42.059 0.011 0.000 1.323 146 L HN 0.432 nan 8.230 nan 0.000 0.425 147 E N 1.824 122.014 120.200 -0.017 0.000 2.413 147 E HA 0.179 4.529 4.350 0.001 0.000 0.263 147 E C -2.464 174.099 176.600 -0.061 0.000 1.015 147 E CA -1.617 54.771 56.400 -0.021 0.000 0.916 147 E CB 0.367 30.063 29.700 -0.007 0.000 0.947 147 E HN 0.196 nan 8.360 nan 0.000 0.440 148 P HA 0.019 nan 4.420 nan 0.000 0.265 148 P C 0.558 177.609 177.300 -0.414 0.000 1.187 148 P CA 1.397 64.435 63.100 -0.102 0.000 0.766 148 P CB 0.628 32.379 31.700 0.085 0.000 0.820 149 G N 1.348 109.658 108.800 -0.817 0.000 2.195 149 G HA2 -0.233 3.727 3.960 0.001 0.000 0.246 149 G HA3 -0.233 3.727 3.960 0.001 0.000 0.246 149 G C 0.392 174.941 174.900 -0.586 0.000 0.984 149 G CA -0.046 44.205 45.100 -1.415 0.000 0.633 149 G HN 0.577 nan 8.290 nan 0.000 0.525 150 S N -0.272 115.238 115.700 -0.317 0.000 2.572 150 S HA 0.476 4.947 4.470 0.001 0.000 0.279 150 S C 0.523 175.039 174.600 -0.140 0.000 1.341 150 S CA -0.042 58.074 58.200 -0.140 0.000 1.043 150 S CB 2.039 65.196 63.200 -0.072 0.000 0.887 150 S HN 0.675 nan 8.310 nan 0.000 0.516 151 V N 3.601 123.490 119.914 -0.041 0.000 2.427 151 V HA 0.388 4.508 4.120 0.001 0.000 0.286 151 V C -0.177 175.913 176.094 -0.007 0.000 1.034 151 V CA -0.558 61.714 62.300 -0.046 0.000 0.893 151 V CB 1.717 33.548 31.823 0.014 0.000 0.982 151 V HN 0.648 nan 8.190 nan 0.000 0.452 152 V N 5.838 125.731 119.914 -0.035 0.000 2.417 152 V HA 0.460 4.581 4.120 0.001 0.000 0.291 152 V C -0.292 175.785 176.094 -0.028 0.000 1.024 152 V CA -0.660 61.623 62.300 -0.028 0.000 0.861 152 V CB 1.754 33.553 31.823 -0.041 0.000 0.985 152 V HN 0.563 nan 8.190 nan 0.000 0.436 153 I N 3.520 124.078 120.570 -0.020 0.000 2.312 153 I HA 0.261 4.432 4.170 0.001 0.000 0.291 153 I C 0.796 176.895 176.117 -0.031 0.000 1.031 153 I CA -0.194 61.090 61.300 -0.027 0.000 1.293 153 I CB 0.836 38.823 38.000 -0.023 0.000 1.403 153 I HN 0.531 nan 8.210 nan 0.000 0.484 154 T N 6.881 121.418 114.554 -0.028 0.000 2.799 154 T HA 0.142 4.492 4.350 0.001 0.000 0.296 154 T C 1.359 176.047 174.700 -0.019 0.000 0.947 154 T CA -0.276 61.811 62.100 -0.023 0.000 1.141 154 T CB 1.368 70.231 68.868 -0.009 0.000 0.891 154 T HN 0.428 nan 8.240 nan 0.000 0.533 155 R N 2.252 122.737 120.500 -0.026 0.000 2.055 155 R HA 0.111 4.451 4.340 0.001 0.000 0.221 155 R C 0.236 176.526 176.300 -0.017 0.000 1.154 155 R CA 1.198 57.283 56.100 -0.024 0.000 0.975 155 R CB 0.256 30.536 30.300 -0.033 0.000 0.869 155 R HN 0.688 nan 8.270 nan 0.000 0.437 156 Q N -0.437 119.354 119.800 -0.016 0.000 2.323 156 Q HA 0.512 4.853 4.340 0.001 0.000 0.271 156 Q C -1.366 174.637 176.000 0.004 0.000 1.048 156 Q CA -0.633 55.168 55.803 -0.003 0.000 0.792 156 Q CB 2.440 31.176 28.738 -0.002 0.000 1.280 156 Q HN 0.248 nan 8.270 nan 0.000 0.441 157 A N 1.887 124.719 122.820 0.019 0.000 2.388 157 A HA 0.612 4.932 4.320 0.001 0.000 0.257 157 A C -0.007 177.608 177.584 0.052 0.000 1.095 157 A CA -0.303 51.754 52.037 0.033 0.000 0.791 157 A CB 0.313 19.336 19.000 0.038 0.000 1.029 157 A HN 0.556 nan 8.150 nan 0.000 0.489 158 V N -0.347 119.608 119.914 0.069 0.000 3.078 158 V HA 0.580 4.700 4.120 0.001 0.000 0.311 158 V C -0.533 175.642 176.094 0.136 0.000 1.138 158 V CA -1.193 61.165 62.300 0.097 0.000 1.007 158 V CB 1.640 33.516 31.823 0.088 0.000 1.045 158 V HN 0.744 nan 8.190 nan 0.000 0.432 159 D N 2.424 122.912 120.400 0.147 0.000 2.368 159 D HA 0.324 4.964 4.640 0.001 0.000 0.240 159 D C -1.774 174.644 176.300 0.198 0.000 1.169 159 D CA -1.498 52.587 54.000 0.141 0.000 0.906 159 D CB 1.615 42.464 40.800 0.082 0.000 1.187 159 D HN 0.465 nan 8.370 nan 0.000 0.435 160 P HA -0.027 nan 4.420 nan 0.000 0.228 160 P C 0.433 177.747 177.300 0.023 0.000 1.151 160 P CA 0.750 63.977 63.100 0.211 0.000 0.770 160 P CB 0.216 31.996 31.700 0.133 0.000 0.786 161 C N -2.582 116.651 119.300 -0.111 0.000 2.855 161 C HA 0.336 4.796 4.460 0.001 0.000 0.279 161 C C 0.904 175.649 174.990 -0.408 0.000 1.270 161 C CA -0.213 58.566 59.018 -0.398 0.000 1.702 161 C CB -2.042 25.581 27.740 -0.195 0.000 1.949 161 C HN 0.308 nan 8.230 nan 0.000 0.618 162 F N -0.381 119.583 119.950 0.024 0.000 2.884 162 F HA -0.214 4.314 4.527 0.001 0.000 0.294 162 F C 0.448 176.247 175.800 -0.001 0.000 0.723 162 F CA 0.043 58.039 58.000 -0.007 0.000 1.294 162 F CB -1.965 37.014 39.000 -0.034 0.000 1.551 162 F HN 0.241 nan 8.300 nan 0.000 0.363 163 K N 2.641 123.120 120.400 0.132 0.000 2.172 163 K HA 0.284 4.605 4.320 0.001 0.000 0.276 163 K C -2.059 174.589 176.600 0.081 0.000 1.013 163 K CA -1.699 54.637 56.287 0.081 0.000 0.913 163 K CB 0.436 32.959 32.500 0.038 0.000 1.055 163 K HN -0.218 nan 8.250 nan 0.000 0.461 164 P HA 0.044 nan 4.420 nan 0.000 0.225 164 P C -1.192 176.145 177.300 0.062 0.000 1.768 164 P CA 0.098 63.232 63.100 0.057 0.000 0.943 164 P CB 0.077 31.798 31.700 0.035 0.000 1.936 165 E N 0.305 120.553 120.200 0.080 0.000 2.340 165 E HA 0.543 4.893 4.350 0.001 0.000 0.273 165 E C -1.514 175.179 176.600 0.156 0.000 0.891 165 E CA -0.849 55.604 56.400 0.088 0.000 0.757 165 E CB 2.089 31.814 29.700 0.042 0.000 1.231 165 E HN 0.064 nan 8.360 nan 0.000 0.439 166 F N 1.791 121.742 119.950 0.002 0.000 2.518 166 F HA 0.337 4.864 4.527 0.001 0.000 0.323 166 F C -0.661 175.140 175.800 0.001 0.000 1.129 166 F CA -0.449 57.554 58.000 0.004 0.000 0.920 166 F CB 1.321 40.322 39.000 0.001 0.000 1.160 166 F HN 0.372 nan 8.300 nan 0.000 0.440 167 E N 5.807 125.615 120.200 -0.652 0.000 2.195 167 E HA 0.462 4.812 4.350 0.001 0.000 0.271 167 E C -1.498 174.714 176.600 -0.647 0.000 0.923 167 E CA -0.539 55.586 56.400 -0.457 0.000 0.790 167 E CB 1.700 31.240 29.700 -0.266 0.000 1.155 167 E HN 0.826 nan 8.360 nan 0.000 0.402 168 Q N 0.163 119.775 119.800 -0.313 0.000 2.553 168 Q HA 0.707 5.048 4.340 0.001 0.000 0.293 168 Q C -1.021 174.926 176.000 -0.089 0.000 1.038 168 Q CA -0.949 54.738 55.803 -0.194 0.000 0.777 168 Q CB 1.406 30.108 28.738 -0.060 0.000 1.487 168 Q HN 0.398 nan 8.270 nan 0.000 0.426 169 I N 0.805 121.343 120.570 -0.053 0.000 2.359 169 I HA 0.614 4.784 4.170 0.001 0.000 0.284 169 I C -0.585 175.526 176.117 -0.011 0.000 1.018 169 I CA -0.822 60.459 61.300 -0.032 0.000 1.173 169 I CB 1.291 39.271 38.000 -0.033 0.000 1.326 169 I HN 0.472 nan 8.210 nan 0.000 0.462 170 V N 7.145 127.056 119.914 -0.005 0.000 2.318 170 V HA 0.471 4.592 4.120 0.001 0.000 0.271 170 V C 1.037 177.130 176.094 -0.002 0.000 1.030 170 V CA -0.151 62.151 62.300 0.003 0.000 0.844 170 V CB 0.572 32.402 31.823 0.013 0.000 1.015 170 V HN 0.952 nan 8.190 nan 0.000 0.460 171 L N 4.832 126.052 121.223 -0.005 0.000 4.089 171 L HA -0.256 4.085 4.340 0.001 0.000 0.408 171 L C 1.305 178.170 176.870 -0.008 0.000 1.184 171 L CA 0.609 55.444 54.840 -0.007 0.000 0.947 171 L CB -1.678 40.378 42.059 -0.005 0.000 2.066 171 L HN 1.049 nan 8.230 nan 0.000 0.851 172 G N -0.868 107.926 108.800 -0.010 0.000 2.176 172 G HA2 -0.256 3.705 3.960 0.001 0.000 0.232 172 G HA3 -0.256 3.705 3.960 0.001 0.000 0.232 172 G C 0.182 175.073 174.900 -0.014 0.000 0.986 172 G CA 0.501 45.593 45.100 -0.012 0.000 0.643 172 G HN 0.390 nan 8.290 nan 0.000 0.522 173 K N 0.638 121.030 120.400 -0.014 0.000 2.207 173 K HA 0.745 5.066 4.320 0.001 0.000 0.255 173 K C 0.490 177.077 176.600 -0.021 0.000 0.941 173 K CA -0.213 56.065 56.287 -0.016 0.000 0.825 173 K CB 1.195 33.689 32.500 -0.011 0.000 1.119 173 K HN 0.463 nan 8.250 nan 0.000 0.430 174 R N 2.534 123.017 120.500 -0.028 0.000 2.401 174 R HA 0.110 4.450 4.340 0.001 0.000 0.299 174 R C -0.345 175.936 176.300 -0.032 0.000 1.064 174 R CA 0.178 56.255 56.100 -0.039 0.000 1.000 174 R CB -0.380 29.893 30.300 -0.044 0.000 0.973 174 R HN 0.711 nan 8.270 nan 0.000 0.438 175 E N 0.895 121.074 120.200 -0.035 0.000 2.238 175 E HA 0.579 4.930 4.350 0.001 0.000 0.267 175 E C -1.168 175.415 176.600 -0.028 0.000 0.887 175 E CA -1.137 55.252 56.400 -0.019 0.000 0.769 175 E CB 2.539 32.240 29.700 0.002 0.000 1.187 175 E HN 0.368 nan 8.360 nan 0.000 0.416 176 V N 2.797 122.705 119.914 -0.009 0.000 2.604 176 V HA 0.500 4.621 4.120 0.001 0.000 0.305 176 V C -0.316 175.799 176.094 0.034 0.000 1.043 176 V CA -0.753 61.546 62.300 -0.002 0.000 0.888 176 V CB 1.893 33.709 31.823 -0.011 0.000 0.995 176 V HN 0.572 nan 8.190 nan 0.000 0.429 177 R N 2.260 122.807 120.500 0.077 0.000 2.750 177 R HA 0.442 4.782 4.340 0.001 0.000 0.281 177 R C -0.796 175.552 176.300 0.079 0.000 0.972 177 R CA -0.937 55.211 56.100 0.080 0.000 0.912 177 R CB 2.246 32.607 30.300 0.103 0.000 1.187 177 R HN 0.789 nan 8.270 nan 0.000 0.464 178 N N -0.132 118.592 118.700 0.040 0.000 2.529 178 N HA 0.038 4.778 4.740 0.001 0.000 0.278 178 N C 0.085 175.608 175.510 0.022 0.000 1.146 178 N CA -0.059 53.010 53.050 0.031 0.000 0.980 178 N CB 0.963 39.456 38.487 0.010 0.000 1.124 178 N HN 0.612 nan 8.380 nan 0.000 0.458 179 T N -1.411 113.160 114.554 0.028 0.000 3.293 179 T HA 0.250 4.600 4.350 0.001 0.000 0.276 179 T C -0.537 174.162 174.700 -0.002 0.000 1.003 179 T CA -0.762 61.344 62.100 0.010 0.000 0.916 179 T CB -0.412 68.481 68.868 0.041 0.000 1.134 179 T HN 0.320 nan 8.240 nan 0.000 0.530 180 D N 1.837 122.232 120.400 -0.009 0.000 2.414 180 D HA 0.364 5.005 4.640 0.001 0.000 0.242 180 D C 0.245 176.528 176.300 -0.028 0.000 1.129 180 D CA -0.096 53.895 54.000 -0.014 0.000 0.885 180 D CB 1.029 41.821 40.800 -0.015 0.000 1.198 180 D HN 0.358 nan 8.370 nan 0.000 0.437 181 L N 0.998 122.208 121.223 -0.022 0.000 2.358 181 L HA 0.215 4.556 4.340 0.001 0.000 0.268 181 L C 0.871 177.726 176.870 -0.026 0.000 1.032 181 L CA -0.905 53.919 54.840 -0.027 0.000 0.805 181 L CB 0.932 42.987 42.059 -0.007 0.000 1.253 181 L HN 0.278 nan 8.230 nan 0.000 0.452 182 D N 1.117 121.500 120.400 -0.029 0.000 2.451 182 D HA -0.102 4.538 4.640 0.001 0.000 0.254 182 D C 0.727 177.019 176.300 -0.014 0.000 1.204 182 D CA 0.236 54.224 54.000 -0.020 0.000 0.896 182 D CB 1.272 42.063 40.800 -0.016 0.000 1.136 182 D HN 0.565 nan 8.370 nan 0.000 0.499 183 E N 3.487 123.681 120.200 -0.009 0.000 2.106 183 E HA -0.209 4.142 4.350 0.001 0.000 0.192 183 E C 1.676 178.277 176.600 0.000 0.000 0.984 183 E CA 1.499 57.895 56.400 -0.007 0.000 0.806 183 E CB 0.108 29.804 29.700 -0.006 0.000 0.750 183 E HN 0.589 nan 8.360 nan 0.000 0.458 184 Q N -0.160 119.645 119.800 0.009 0.000 2.079 184 Q HA -0.103 4.237 4.340 0.001 0.000 0.200 184 Q C 2.340 178.358 176.000 0.030 0.000 0.974 184 Q CA 1.216 57.033 55.803 0.024 0.000 0.840 184 Q CB -0.157 28.602 28.738 0.035 0.000 0.898 184 Q HN 0.362 nan 8.270 nan 0.000 0.430 185 L N 0.650 121.882 121.223 0.016 0.000 2.046 185 L HA -0.160 4.180 4.340 0.001 0.000 0.208 185 L C 2.497 179.337 176.870 -0.050 0.000 1.077 185 L CA 1.103 55.935 54.840 -0.014 0.000 0.747 185 L CB -0.343 41.691 42.059 -0.041 0.000 0.896 185 L HN 0.233 nan 8.230 nan 0.000 0.432 186 V N -1.868 118.025 119.914 -0.035 0.000 2.407 186 V HA -0.251 3.870 4.120 0.001 0.000 0.248 186 V C 2.342 178.425 176.094 -0.018 0.000 1.055 186 V CA 1.400 63.678 62.300 -0.036 0.000 1.049 186 V CB -0.431 31.376 31.823 -0.028 0.000 0.662 186 V HN 0.472 nan 8.190 nan 0.000 0.455 187 Q N 0.520 120.319 119.800 -0.001 0.000 2.079 187 Q HA -0.182 4.158 4.340 0.001 0.000 0.200 187 Q C 2.282 178.299 176.000 0.030 0.000 0.974 187 Q CA 2.305 58.115 55.803 0.012 0.000 0.840 187 Q CB -0.434 28.314 28.738 0.016 0.000 0.898 187 Q HN 0.911 nan 8.270 nan 0.000 0.430 188 E N 0.428 120.658 120.200 0.050 0.000 2.077 188 E HA -0.150 4.200 4.350 0.001 0.000 0.193 188 E C 2.078 178.737 176.600 0.097 0.000 0.989 188 E CA 0.649 57.111 56.400 0.103 0.000 0.800 188 E CB -0.016 29.796 29.700 0.186 0.000 0.746 188 E HN 0.251 nan 8.360 nan 0.000 0.452 189 L N 0.269 121.497 121.223 0.009 0.000 2.093 189 L HA -0.135 4.205 4.340 0.001 0.000 0.208 189 L C 2.620 179.503 176.870 0.022 0.000 1.085 189 L CA 0.938 55.769 54.840 -0.015 0.000 0.755 189 L CB -0.401 41.590 42.059 -0.115 0.000 0.904 189 L HN 0.216 nan 8.230 nan 0.000 0.435 190 A N -0.005 122.822 122.820 0.012 0.000 1.877 190 A HA -0.209 4.111 4.320 0.001 0.000 0.216 190 A C 2.414 180.005 177.584 0.013 0.000 1.186 190 A CA 1.437 53.480 52.037 0.010 0.000 0.620 190 A CB -0.472 18.529 19.000 0.002 0.000 0.822 190 A HN 0.285 nan 8.150 nan 0.000 0.443 191 R N -0.991 119.526 120.500 0.028 0.000 2.091 191 R HA -0.164 4.176 4.340 0.001 0.000 0.238 191 R C 2.276 178.596 176.300 0.034 0.000 1.136 191 R CA 1.628 57.745 56.100 0.030 0.000 0.959 191 R CB -0.757 29.571 30.300 0.046 0.000 0.856 191 R HN 0.629 nan 8.270 nan 0.000 0.437 192 C N -0.672 118.669 119.300 0.067 0.000 2.425 192 C HA -0.071 4.390 4.460 0.001 0.000 0.277 192 C C 2.987 177.995 174.990 0.029 0.000 1.280 192 C CA 0.924 59.991 59.018 0.081 0.000 1.744 192 C CB -0.703 27.136 27.740 0.165 0.000 1.989 192 C HN 0.524 nan 8.230 nan 0.000 0.491 193 S N 0.292 115.994 115.700 0.004 0.000 2.383 193 S HA -0.071 4.400 4.470 0.001 0.000 0.227 193 S C 2.023 176.528 174.600 -0.158 0.000 1.026 193 S CA 1.356 59.503 58.200 -0.089 0.000 0.981 193 S CB -0.246 62.920 63.200 -0.056 0.000 0.818 193 S HN 0.617 nan 8.310 nan 0.000 0.472 194 A N 1.052 123.820 122.820 -0.086 0.000 1.930 194 A HA -0.069 4.251 4.320 0.001 0.000 0.217 194 A C 1.933 179.473 177.584 -0.073 0.000 1.175 194 A CA 1.504 53.492 52.037 -0.082 0.000 0.627 194 A CB -0.608 18.366 19.000 -0.044 0.000 0.815 194 A HN 0.669 nan 8.150 nan 0.000 0.443 195 E N -0.275 119.898 120.200 -0.045 0.000 2.085 195 E HA -0.175 4.176 4.350 0.001 0.000 0.194 195 E C 1.934 178.506 176.600 -0.047 0.000 0.994 195 E CA 1.186 57.568 56.400 -0.030 0.000 0.801 195 E CB -0.267 29.431 29.700 -0.002 0.000 0.743 195 E HN 0.621 nan 8.360 nan 0.000 0.453 196 L N -0.315 120.862 121.223 -0.077 0.000 2.027 196 L HA -0.063 4.278 4.340 0.001 0.000 0.206 196 L C 1.503 178.290 176.870 -0.139 0.000 1.074 196 L CA 0.919 55.702 54.840 -0.096 0.000 0.745 196 L CB -0.433 41.546 42.059 -0.133 0.000 0.898 196 L HN 0.367 nan 8.230 nan 0.000 0.433 197 G N 0.133 108.806 108.800 -0.212 0.000 2.273 197 G HA2 -0.289 3.671 3.960 0.001 0.000 0.280 197 G HA3 -0.289 3.671 3.960 0.001 0.000 0.280 197 G C 0.480 175.270 174.900 -0.183 0.000 1.047 197 G CA 0.726 45.716 45.100 -0.182 0.000 0.869 197 G HN 0.547 nan 8.290 nan 0.000 0.502 198 E N -1.612 118.391 120.200 -0.329 0.000 2.465 198 E HA 0.379 4.729 4.350 0.001 0.000 0.209 198 E C 0.464 177.070 176.600 0.011 0.000 0.951 198 E CA 0.514 56.840 56.400 -0.124 0.000 0.997 198 E CB 0.588 30.310 29.700 0.037 0.000 1.025 198 E HN 0.833 nan 8.360 nan 0.000 0.500 199 F N -0.871 119.080 119.950 0.002 0.000 2.719 199 F HA 0.528 5.055 4.527 0.001 0.000 0.309 199 F C -3.120 172.665 175.800 -0.025 0.000 1.138 199 F CA -3.075 54.917 58.000 -0.013 0.000 0.943 199 F CB 0.165 39.148 39.000 -0.028 0.000 1.304 199 F HN -0.322 nan 8.300 nan 0.000 0.445 200 P HA 0.372 nan 4.420 nan 0.000 0.271 200 P C -0.906 176.487 177.300 0.155 0.000 1.220 200 P CA -0.052 63.103 63.100 0.091 0.000 0.768 200 P CB 1.306 33.038 31.700 0.054 0.000 0.848 201 T N 1.760 116.365 114.554 0.084 0.000 2.881 201 T HA 0.537 4.888 4.350 0.001 0.000 0.290 201 T C -0.402 174.317 174.700 0.032 0.000 1.000 201 T CA -0.533 61.623 62.100 0.093 0.000 0.978 201 T CB 1.346 70.275 68.868 0.102 0.000 0.997 201 T HN 0.335 nan 8.240 nan 0.000 0.443 202 V N 0.667 120.593 119.914 0.020 0.000 2.962 202 V HA 0.932 5.053 4.120 0.001 0.000 0.313 202 V C -0.204 175.882 176.094 -0.014 0.000 1.099 202 V CA -1.064 61.234 62.300 -0.002 0.000 0.971 202 V CB 1.734 33.551 31.823 -0.009 0.000 1.028 202 V HN 0.745 nan 8.190 nan 0.000 0.430 203 V N 2.661 122.561 119.914 -0.024 0.000 2.481 203 V HA 1.028 5.149 4.120 0.001 0.000 0.286 203 V C 0.312 176.375 176.094 -0.052 0.000 1.042 203 V CA 1.049 63.330 62.300 -0.033 0.000 0.928 203 V CB 0.686 32.492 31.823 -0.028 0.000 0.986 203 V HN 1.916 nan 8.190 nan 0.000 0.462 204 G N 4.220 112.985 108.800 -0.059 0.000 2.548 204 G HA2 0.359 4.320 3.960 0.001 0.000 0.301 204 G HA3 0.359 4.320 3.960 0.001 0.000 0.301 204 G C -1.561 173.292 174.900 -0.078 0.000 1.349 204 G CA -1.082 43.967 45.100 -0.086 0.000 0.792 204 G HN 0.739 nan 8.290 nan 0.000 0.481 205 N N -0.133 118.506 118.700 -0.101 0.000 2.515 205 N HA 0.648 5.389 4.740 0.001 0.000 0.279 205 N C -0.537 174.929 175.510 -0.073 0.000 1.164 205 N CA 0.091 53.093 53.050 -0.079 0.000 0.982 205 N CB 1.491 39.928 38.487 -0.085 0.000 1.170 205 N HN 0.392 nan 8.380 nan 0.000 0.474 206 T N 0.986 115.516 114.554 -0.040 0.000 2.840 206 T HA 0.330 4.680 4.350 0.001 0.000 0.287 206 T C 0.036 174.738 174.700 0.002 0.000 0.991 206 T CA -0.528 61.557 62.100 -0.026 0.000 0.964 206 T CB 0.994 69.853 68.868 -0.015 0.000 0.954 206 T HN 0.300 nan 8.240 nan 0.000 0.438 207 M N 2.905 122.509 119.600 0.006 0.000 2.216 207 M HA 0.525 5.006 4.480 0.001 0.000 0.356 207 M C -0.699 175.646 176.300 0.076 0.000 1.205 207 M CA -0.451 54.884 55.300 0.058 0.000 1.122 207 M CB 0.442 33.083 32.600 0.069 0.000 1.571 207 M HN 0.754 nan 8.290 nan 0.000 0.464 208 C N 5.012 124.375 119.300 0.104 0.000 2.340 208 C HA 0.802 5.262 4.460 0.001 0.000 0.323 208 C C 0.001 175.069 174.990 0.130 0.000 1.260 208 C CA -0.216 58.864 59.018 0.104 0.000 1.464 208 C CB 0.525 28.323 27.740 0.097 0.000 2.156 208 C HN 0.949 nan 8.230 nan 0.000 0.476 209 T N 3.893 118.522 114.554 0.124 0.000 2.885 209 T HA 0.433 4.784 4.350 0.001 0.000 0.285 209 T C 0.635 175.409 174.700 0.124 0.000 1.019 209 T CA -0.757 61.418 62.100 0.126 0.000 1.010 209 T CB 1.366 70.309 68.868 0.124 0.000 1.022 209 T HN 0.636 nan 8.240 nan 0.000 0.466 210 L N 0.357 121.649 121.223 0.116 0.000 2.558 210 L HA 0.267 4.607 4.340 0.001 0.000 0.225 210 L C 0.211 177.152 176.870 0.117 0.000 1.128 210 L CA 0.668 55.575 54.840 0.113 0.000 0.868 210 L CB 0.092 42.208 42.059 0.096 0.000 1.006 210 L HN 0.753 nan 8.230 nan 0.000 0.454 211 D N -1.820 118.655 120.400 0.125 0.000 2.788 211 D HA 0.088 4.729 4.640 0.001 0.000 0.247 211 D C 0.232 176.632 176.300 0.168 0.000 1.236 211 D CA -0.535 53.552 54.000 0.147 0.000 0.898 211 D CB 1.342 42.213 40.800 0.118 0.000 1.401 211 D HN -0.038 nan 8.370 nan 0.000 0.549 212 F N 3.176 123.135 119.950 0.015 0.000 2.074 212 F HA -0.072 4.455 4.527 0.001 0.000 0.293 212 F C 1.022 176.750 175.800 -0.121 0.000 1.116 212 F CA 1.269 59.207 58.000 -0.103 0.000 1.212 212 F CB 0.062 38.920 39.000 -0.235 0.000 0.998 212 F HN 0.466 nan 8.300 nan 0.000 0.471 213 Y N 0.350 120.668 120.300 0.030 0.000 2.184 213 Y HA -0.113 4.438 4.550 0.001 0.000 0.290 213 Y C 2.419 178.320 175.900 0.002 0.000 1.129 213 Y CA 1.787 59.844 58.100 -0.072 0.000 1.144 213 Y CB -0.371 38.121 38.460 0.054 0.000 0.995 213 Y HN 0.096 nan 8.280 nan 0.000 0.513 214 E N -1.165 119.161 120.200 0.210 0.000 2.276 214 E HA 0.016 4.367 4.350 0.001 0.000 0.193 214 E C 2.264 178.918 176.600 0.091 0.000 0.983 214 E CA 0.487 57.010 56.400 0.204 0.000 0.861 214 E CB -0.027 29.779 29.700 0.178 0.000 0.817 214 E HN 0.476 nan 8.360 nan 0.000 0.485 215 G N 0.723 109.557 108.800 0.057 0.000 2.551 215 G HA2 -0.181 3.779 3.960 0.001 0.000 0.216 215 G HA3 -0.181 3.779 3.960 0.001 0.000 0.216 215 G C 1.272 176.180 174.900 0.014 0.000 1.137 215 G CA 0.103 45.216 45.100 0.022 0.000 0.798 215 G HN 0.105 nan 8.290 nan 0.000 0.536 216 Q N -0.451 119.343 119.800 -0.010 0.000 2.219 216 Q HA 0.288 4.628 4.340 0.001 0.000 0.209 216 Q C 1.337 177.339 176.000 0.004 0.000 0.854 216 Q CA 0.139 55.947 55.803 0.008 0.000 0.960 216 Q CB 0.897 29.579 28.738 -0.093 0.000 1.116 216 Q HN 0.393 nan 8.270 nan 0.000 0.500 217 G N 2.203 110.970 108.800 -0.055 0.000 2.160 217 G HA2 -0.311 3.650 3.960 0.001 0.000 0.251 217 G HA3 -0.311 3.650 3.960 0.001 0.000 0.251 217 G C -0.001 175.012 174.900 0.188 0.000 1.008 217 G CA 0.043 45.087 45.100 -0.093 0.000 0.724 217 G HN 0.223 nan 8.290 nan 0.000 0.514 218 R N -0.978 119.604 120.500 0.137 0.000 2.679 218 R HA 0.501 4.841 4.340 0.001 0.000 0.269 218 R C 1.350 177.759 176.300 0.181 0.000 1.076 218 R CA -0.163 55.986 56.100 0.083 0.000 1.160 218 R CB 0.413 30.646 30.300 -0.113 0.000 1.054 218 R HN 0.234 nan 8.270 nan 0.000 0.507 219 L N 1.107 122.390 121.223 0.099 0.000 2.693 219 L HA 0.074 4.415 4.340 0.001 0.000 0.235 219 L C 0.383 177.251 176.870 -0.003 0.000 1.127 219 L CA 0.142 54.986 54.840 0.007 0.000 0.914 219 L CB 0.032 42.101 42.059 0.017 0.000 1.193 219 L HN 0.659 nan 8.230 nan 0.000 0.502 220 D N -0.758 119.692 120.400 0.083 0.000 2.501 220 D HA 0.134 4.774 4.640 0.001 0.000 0.226 220 D C 0.875 177.155 176.300 -0.034 0.000 1.198 220 D CA -0.164 53.877 54.000 0.069 0.000 0.830 220 D CB 0.049 40.930 40.800 0.135 0.000 1.014 220 D HN 0.025 nan 8.370 nan 0.000 0.496 221 G N -0.264 108.491 108.800 -0.076 0.000 2.621 221 G HA2 0.415 4.375 3.960 0.001 0.000 0.271 221 G HA3 0.415 4.375 3.960 0.001 0.000 0.271 221 G C 0.954 175.701 174.900 -0.255 0.000 1.236 221 G CA -0.260 44.612 45.100 -0.380 0.000 0.958 221 G HN 0.180 nan 8.290 nan 0.000 0.512 222 A N -1.056 121.616 122.820 -0.246 0.000 2.067 222 A HA 0.331 4.651 4.320 0.001 0.000 0.217 222 A C 0.948 178.470 177.584 -0.103 0.000 1.156 222 A CA 0.582 52.531 52.037 -0.146 0.000 0.683 222 A CB -0.315 18.614 19.000 -0.120 0.000 0.808 222 A HN 0.406 nan 8.150 nan 0.000 0.455 223 L N -1.181 119.986 121.223 -0.093 0.000 2.362 223 L HA 0.595 4.935 4.340 0.001 0.000 0.275 223 L C -0.878 175.930 176.870 -0.104 0.000 0.998 223 L CA -0.753 54.043 54.840 -0.073 0.000 0.820 223 L CB 1.894 43.934 42.059 -0.032 0.000 1.270 223 L HN 0.149 nan 8.230 nan 0.000 0.415 224 C N 1.525 120.726 119.300 -0.164 0.000 2.832 224 C HA 0.401 4.862 4.460 0.001 0.000 0.383 224 C C 0.810 175.600 174.990 -0.333 0.000 1.046 224 C CA -0.213 58.594 59.018 -0.353 0.000 1.242 224 C CB 1.430 28.887 27.740 -0.472 0.000 1.693 224 C HN 0.957 nan 8.230 nan 0.000 0.497 225 S N 3.045 118.563 115.700 -0.304 0.000 2.554 225 S HA 0.371 4.841 4.470 0.001 0.000 0.226 225 S C -0.140 174.449 174.600 -0.018 0.000 0.980 225 S CA -0.150 57.995 58.200 -0.091 0.000 0.939 225 S CB -0.266 62.955 63.200 0.035 0.000 0.832 225 S HN 1.091 nan 8.310 nan 0.000 0.486 226 Y N -0.330 119.957 120.300 -0.020 0.000 2.805 226 Y HA 0.875 5.425 4.550 0.001 0.000 0.323 226 Y C -0.078 175.816 175.900 -0.009 0.000 1.279 226 Y CA -0.824 57.265 58.100 -0.019 0.000 1.103 226 Y CB 0.466 38.907 38.460 -0.032 0.000 1.324 226 Y HN 0.080 nan 8.280 nan 0.000 0.498 227 T N -3.225 111.469 114.554 0.233 0.000 2.883 227 T HA 0.307 4.657 4.350 0.001 0.000 0.284 227 T C 0.546 175.354 174.700 0.180 0.000 1.041 227 T CA -0.187 61.989 62.100 0.127 0.000 1.007 227 T CB 1.782 70.694 68.868 0.073 0.000 1.220 227 T HN 0.838 nan 8.240 nan 0.000 0.552 228 E N 0.584 120.849 120.200 0.108 0.000 2.118 228 E HA -0.088 4.262 4.350 0.001 0.000 0.195 228 E C 2.351 179.005 176.600 0.090 0.000 0.992 228 E CA 2.515 58.975 56.400 0.099 0.000 0.804 228 E CB -0.728 29.008 29.700 0.061 0.000 0.741 228 E HN 0.784 nan 8.360 nan 0.000 0.458 229 K N 0.874 121.320 120.400 0.077 0.000 2.097 229 K HA -0.123 4.197 4.320 0.001 0.000 0.205 229 K C 1.870 178.514 176.600 0.073 0.000 1.050 229 K CA 1.659 57.984 56.287 0.063 0.000 0.938 229 K CB -0.980 31.549 32.500 0.049 0.000 0.718 229 K HN 0.261 nan 8.250 nan 0.000 0.442 230 D N 0.267 120.722 120.400 0.090 0.000 2.097 230 D HA -0.171 4.469 4.640 0.001 0.000 0.195 230 D C 1.939 178.275 176.300 0.061 0.000 0.989 230 D CA 1.456 55.499 54.000 0.072 0.000 0.827 230 D CB -0.035 40.820 40.800 0.091 0.000 0.966 230 D HN 0.540 nan 8.370 nan 0.000 0.456 231 K N 0.577 121.028 120.400 0.086 0.000 2.032 231 K HA -0.182 4.139 4.320 0.001 0.000 0.209 231 K C 1.971 178.644 176.600 0.122 0.000 1.048 231 K CA 1.129 57.469 56.287 0.087 0.000 0.927 231 K CB 0.142 32.716 32.500 0.124 0.000 0.712 231 K HN -0.007 nan 8.250 nan 0.000 0.441 232 Q N 0.926 120.779 119.800 0.089 0.000 2.119 232 Q HA -0.135 4.206 4.340 0.001 0.000 0.201 232 Q C 1.789 177.830 176.000 0.068 0.000 0.972 232 Q CA 1.330 57.170 55.803 0.061 0.000 0.847 232 Q CB -0.343 28.418 28.738 0.038 0.000 0.903 232 Q HN 0.417 nan 8.270 nan 0.000 0.433 233 D N -0.182 120.269 120.400 0.086 0.000 2.104 233 D HA -0.179 4.461 4.640 0.001 0.000 0.194 233 D C 1.786 178.172 176.300 0.144 0.000 0.994 233 D CA 1.032 55.088 54.000 0.094 0.000 0.830 233 D CB -0.376 40.477 40.800 0.090 0.000 0.959 233 D HN 0.258 nan 8.370 nan 0.000 0.452 234 Y N 1.273 121.594 120.300 0.035 0.000 2.145 234 Y HA -0.104 4.447 4.550 0.001 0.000 0.286 234 Y C 2.206 178.167 175.900 0.102 0.000 1.145 234 Y CA 1.198 59.347 58.100 0.080 0.000 1.148 234 Y CB -0.458 38.010 38.460 0.014 0.000 0.981 234 Y HN -0.079 nan 8.280 nan 0.000 0.507 235 L N -0.238 120.986 121.223 0.002 0.000 2.141 235 L HA -0.191 4.150 4.340 0.001 0.000 0.209 235 L C 2.527 179.338 176.870 -0.098 0.000 1.094 235 L CA 1.049 55.822 54.840 -0.111 0.000 0.763 235 L CB -0.490 41.557 42.059 -0.019 0.000 0.908 235 L HN 0.147 nan 8.230 nan 0.000 0.437 236 R N 0.292 120.769 120.500 -0.037 0.000 2.090 236 R HA -0.032 4.309 4.340 0.001 0.000 0.228 236 R C 2.325 178.620 176.300 -0.007 0.000 1.110 236 R CA 1.312 57.401 56.100 -0.018 0.000 0.973 236 R CB -0.674 29.621 30.300 -0.009 0.000 0.869 236 R HN 0.317 nan 8.270 nan 0.000 0.440 237 A N 1.683 124.496 122.820 -0.012 0.000 1.898 237 A HA -0.019 4.301 4.320 0.001 0.000 0.216 237 A C 2.455 179.893 177.584 -0.245 0.000 1.181 237 A CA 1.617 53.667 52.037 0.022 0.000 0.620 237 A CB -0.520 18.608 19.000 0.213 0.000 0.819 237 A HN 0.331 nan 8.150 nan 0.000 0.442 238 A N -1.347 121.133 122.820 -0.567 0.000 1.883 238 A HA -0.162 4.159 4.320 0.001 0.000 0.217 238 A C 2.161 179.398 177.584 -0.578 0.000 1.186 238 A CA 1.719 53.072 52.037 -1.141 0.000 0.624 238 A CB -0.935 17.516 19.000 -0.914 0.000 0.822 238 A HN 0.720 nan 8.150 nan 0.000 0.444 239 Y N 0.567 120.639 120.300 -0.380 0.000 2.165 239 Y HA -0.146 4.405 4.550 0.001 0.000 0.286 239 Y C 2.649 178.430 175.900 -0.198 0.000 1.155 239 Y CA 1.527 59.482 58.100 -0.242 0.000 1.164 239 Y CB -0.396 37.968 38.460 -0.160 0.000 0.978 239 Y HN 0.317 nan 8.280 nan 0.000 0.513 240 A N 0.191 122.999 122.820 -0.020 0.000 1.972 240 A HA -0.076 4.244 4.320 0.001 0.000 0.219 240 A C 2.168 179.669 177.584 -0.139 0.000 1.169 240 A CA 1.508 53.521 52.037 -0.040 0.000 0.635 240 A CB -1.275 17.738 19.000 0.021 0.000 0.810 240 A HN 0.561 nan 8.150 nan 0.000 0.446 241 A N -1.820 120.869 122.820 -0.218 0.000 2.259 241 A HA 0.419 4.739 4.320 0.001 0.000 0.208 241 A C 1.672 179.115 177.584 -0.235 0.000 1.201 241 A CA 1.139 53.059 52.037 -0.194 0.000 0.824 241 A CB -0.948 17.931 19.000 -0.202 0.000 0.838 241 A HN 1.852 nan 8.150 nan 0.000 0.485 242 G N -1.031 107.576 108.800 -0.322 0.000 2.157 242 G HA2 -0.198 3.762 3.960 0.001 0.000 0.239 242 G HA3 -0.198 3.762 3.960 0.001 0.000 0.239 242 G C 0.066 174.775 174.900 -0.319 0.000 0.982 242 G CA 0.074 44.981 45.100 -0.322 0.000 0.650 242 G HN 0.437 nan 8.290 nan 0.000 0.527 243 I N 0.691 121.048 120.570 -0.354 0.000 2.441 243 I HA 0.363 4.533 4.170 0.001 0.000 0.287 243 I C 1.486 177.463 176.117 -0.233 0.000 1.049 243 I CA -0.617 60.516 61.300 -0.277 0.000 1.381 243 I CB 1.007 38.809 38.000 -0.329 0.000 1.409 243 I HN -0.049 nan 8.210 nan 0.000 0.523 244 R N 3.930 124.342 120.500 -0.147 0.000 2.419 244 R HA 0.229 4.569 4.340 0.001 0.000 0.235 244 R C -0.388 175.892 176.300 -0.033 0.000 0.899 244 R CA 0.046 56.103 56.100 -0.072 0.000 1.048 244 R CB -0.136 30.120 30.300 -0.073 0.000 1.182 244 R HN 0.804 nan 8.270 nan 0.000 0.544 245 N N -0.056 118.615 118.700 -0.048 0.000 2.825 245 N HA 0.313 5.054 4.740 0.001 0.000 0.253 245 N C -1.124 174.373 175.510 -0.021 0.000 1.426 245 N CA -0.653 52.380 53.050 -0.029 0.000 0.851 245 N CB 1.407 39.876 38.487 -0.030 0.000 1.470 245 N HN -0.150 nan 8.380 nan 0.000 0.517 246 I N 0.022 120.592 120.570 0.001 0.000 2.534 246 I HA 0.417 4.587 4.170 0.001 0.000 0.288 246 I C -0.641 175.501 176.117 0.041 0.000 1.077 246 I CA -0.473 60.843 61.300 0.026 0.000 1.051 246 I CB 2.001 40.026 38.000 0.040 0.000 1.234 246 I HN 0.808 nan 8.210 nan 0.000 0.425 247 E N 5.041 125.269 120.200 0.047 0.000 2.350 247 E HA 0.560 4.911 4.350 0.001 0.000 0.243 247 E C -0.787 175.852 176.600 0.065 0.000 0.959 247 E CA -0.770 55.661 56.400 0.053 0.000 0.883 247 E CB 1.209 30.921 29.700 0.020 0.000 1.820 247 E HN 0.440 nan 8.360 nan 0.000 0.441 248 M N -0.475 119.155 119.600 0.051 0.000 2.414 248 M HA 0.365 4.845 4.480 0.001 0.000 0.357 248 M C -0.304 176.007 176.300 0.019 0.000 1.059 248 M CA 0.238 55.573 55.300 0.058 0.000 0.959 248 M CB 0.633 33.278 32.600 0.074 0.000 1.522 248 M HN 0.510 nan 8.290 nan 0.000 0.551 249 E N -0.007 120.178 120.200 -0.024 0.000 2.633 249 E HA 0.295 4.646 4.350 0.001 0.000 0.222 249 E C 1.700 178.241 176.600 -0.098 0.000 0.899 249 E CA 0.342 56.680 56.400 -0.103 0.000 1.292 249 E CB 0.353 29.913 29.700 -0.234 0.000 1.257 249 E HN 0.332 nan 8.360 nan 0.000 0.626 250 A N 0.712 123.504 122.820 -0.048 0.000 1.908 250 A HA -0.224 4.097 4.320 0.001 0.000 0.218 250 A C 2.184 179.776 177.584 0.013 0.000 1.181 250 A CA 2.068 54.105 52.037 -0.000 0.000 0.627 250 A CB -0.640 18.365 19.000 0.008 0.000 0.818 250 A HN 0.176 nan 8.150 nan 0.000 0.445 251 S N -0.489 115.193 115.700 -0.030 0.000 2.351 251 S HA -0.179 4.292 4.470 0.001 0.000 0.220 251 S C 2.023 176.389 174.600 -0.391 0.000 1.035 251 S CA 1.901 60.049 58.200 -0.086 0.000 1.031 251 S CB -0.710 62.545 63.200 0.091 0.000 0.928 251 S HN 0.587 nan 8.310 nan 0.000 0.433 252 V N 0.524 120.050 119.914 -0.646 0.000 2.343 252 V HA -0.129 3.992 4.120 0.001 0.000 0.247 252 V C 1.908 177.774 176.094 -0.379 0.000 1.051 252 V CA 1.792 63.584 62.300 -0.846 0.000 1.036 252 V CB -1.228 30.222 31.823 -0.621 0.000 0.654 252 V HN 0.426 nan 8.190 nan 0.000 0.451 253 F N 2.268 122.009 119.950 -0.348 0.000 2.069 253 F HA -0.145 4.383 4.527 0.001 0.000 0.298 253 F C 2.425 178.104 175.800 -0.202 0.000 1.113 253 F CA 1.702 59.553 58.000 -0.248 0.000 1.214 253 F CB -0.792 38.086 39.000 -0.203 0.000 0.978 253 F HN 0.116 nan 8.300 nan 0.000 0.474 254 A N 0.398 123.120 122.820 -0.163 0.000 1.858 254 A HA -0.067 4.253 4.320 0.001 0.000 0.216 254 A C 2.448 179.889 177.584 -0.238 0.000 1.190 254 A CA 2.118 54.024 52.037 -0.218 0.000 0.617 254 A CB -1.674 17.287 19.000 -0.065 0.000 0.827 254 A HN 0.550 nan 8.150 nan 0.000 0.443 255 A N -0.671 122.021 122.820 -0.215 0.000 1.883 255 A HA -0.176 4.144 4.320 0.001 0.000 0.217 255 A C 2.311 179.784 177.584 -0.185 0.000 1.186 255 A CA 2.025 53.970 52.037 -0.153 0.000 0.624 255 A CB -0.559 18.366 19.000 -0.124 0.000 0.822 255 A HN 0.545 nan 8.150 nan 0.000 0.444 256 M N -1.247 118.194 119.600 -0.266 0.000 2.132 256 M HA -0.163 4.317 4.480 0.001 0.000 0.263 256 M C 2.375 178.506 176.300 -0.283 0.000 1.065 256 M CA 1.339 56.478 55.300 -0.269 0.000 1.122 256 M CB -0.536 31.872 32.600 -0.319 0.000 1.365 256 M HN 0.558 nan 8.290 nan 0.000 0.411 257 C N 0.506 119.577 119.300 -0.382 0.000 2.425 257 C HA -0.112 4.349 4.460 0.001 0.000 0.277 257 C C 2.456 177.304 174.990 -0.237 0.000 1.280 257 C CA 0.788 59.585 59.018 -0.368 0.000 1.744 257 C CB -1.435 25.959 27.740 -0.576 0.000 1.989 257 C HN 0.563 nan 8.230 nan 0.000 0.491 258 N N 1.430 120.008 118.700 -0.204 0.000 2.058 258 N HA -0.082 4.659 4.740 0.001 0.000 0.191 258 N C 1.917 177.364 175.510 -0.106 0.000 1.037 258 N CA 1.839 54.810 53.050 -0.131 0.000 0.848 258 N CB -0.697 37.730 38.487 -0.100 0.000 1.021 258 N HN 0.511 nan 8.380 nan 0.000 0.422 259 A N 0.006 122.761 122.820 -0.108 0.000 1.978 259 A HA -0.122 4.198 4.320 0.001 0.000 0.220 259 A C 2.192 179.720 177.584 -0.093 0.000 1.170 259 A CA 1.166 53.152 52.037 -0.085 0.000 0.636 259 A CB -0.675 18.279 19.000 -0.076 0.000 0.810 259 A HN 0.461 nan 8.150 nan 0.000 0.448 260 C N -1.118 118.109 119.300 -0.121 0.000 2.697 260 C HA 0.463 4.924 4.460 0.001 0.000 0.267 260 C C 1.841 176.775 174.990 -0.094 0.000 1.278 260 C CA -0.021 58.928 59.018 -0.114 0.000 1.708 260 C CB -1.198 26.458 27.740 -0.141 0.000 1.860 260 C HN 1.056 nan 8.230 nan 0.000 0.589 261 G N 1.239 109.985 108.800 -0.089 0.000 2.198 261 G HA2 -0.250 3.711 3.960 0.001 0.000 0.260 261 G HA3 -0.250 3.711 3.960 0.001 0.000 0.260 261 G C -0.188 174.671 174.900 -0.069 0.000 1.025 261 G CA -0.006 45.053 45.100 -0.069 0.000 0.769 261 G HN 0.560 nan 8.290 nan 0.000 0.507 262 L N 0.197 121.362 121.223 -0.097 0.000 2.295 262 L HA 0.526 4.867 4.340 0.001 0.000 0.285 262 L C 1.119 177.932 176.870 -0.095 0.000 1.035 262 L CA -1.081 53.705 54.840 -0.091 0.000 0.806 262 L CB 1.170 43.160 42.059 -0.115 0.000 1.214 262 L HN 0.051 nan 8.230 nan 0.000 0.426 263 R N 2.576 123.047 120.500 -0.049 0.000 2.401 263 R HA 0.620 4.960 4.340 0.001 0.000 0.299 263 R C -0.468 175.814 176.300 -0.031 0.000 1.064 263 R CA -0.167 55.915 56.100 -0.030 0.000 1.000 263 R CB 1.022 31.332 30.300 0.016 0.000 0.973 263 R HN 0.727 nan 8.270 nan 0.000 0.438 264 A N 1.562 124.351 122.820 -0.051 0.000 2.572 264 A HA 0.802 5.122 4.320 0.001 0.000 0.295 264 A C -1.504 176.104 177.584 0.040 0.000 1.072 264 A CA -0.509 51.510 52.037 -0.030 0.000 0.691 264 A CB 2.144 20.972 19.000 -0.286 0.000 1.291 264 A HN 0.727 nan 8.150 nan 0.000 0.404 265 A N 0.177 123.090 122.820 0.155 0.000 2.556 265 A HA 0.801 5.122 4.320 0.001 0.000 0.294 265 A C -1.429 176.239 177.584 0.140 0.000 1.091 265 A CA -0.529 51.561 52.037 0.088 0.000 0.704 265 A CB 1.538 20.503 19.000 -0.059 0.000 1.300 265 A HN 1.557 nan 8.150 nan 0.000 0.406 266 V N 0.927 120.868 119.914 0.044 0.000 2.487 266 V HA 0.570 4.691 4.120 0.001 0.000 0.298 266 V C -0.833 175.221 176.094 -0.066 0.000 1.028 266 V CA -0.483 61.792 62.300 -0.043 0.000 0.860 266 V CB 1.593 33.402 31.823 -0.024 0.000 0.991 266 V HN 0.692 nan 8.190 nan 0.000 0.427 267 V N 3.966 123.820 119.914 -0.099 0.000 2.380 267 V HA 0.432 4.552 4.120 0.001 0.000 0.286 267 V C -0.417 175.617 176.094 -0.100 0.000 1.015 267 V CA -0.319 61.931 62.300 -0.084 0.000 0.834 267 V CB 1.452 33.229 31.823 -0.075 0.000 1.009 267 V HN 0.977 nan 8.190 nan 0.000 0.428 268 C N 4.104 123.350 119.300 -0.089 0.000 2.507 268 C HA 0.694 5.154 4.460 0.001 0.000 0.319 268 C C 0.279 175.203 174.990 -0.111 0.000 1.208 268 C CA -0.740 58.219 59.018 -0.097 0.000 1.619 268 C CB 1.847 29.540 27.740 -0.077 0.000 2.230 268 C HN 0.688 nan 8.230 nan 0.000 0.492 269 V N 3.839 123.670 119.914 -0.139 0.000 2.567 269 V HA 0.615 4.735 4.120 0.001 0.000 0.289 269 V C 0.503 176.513 176.094 -0.139 0.000 1.049 269 V CA 0.221 62.412 62.300 -0.182 0.000 0.969 269 V CB 1.958 33.640 31.823 -0.236 0.000 0.995 269 V HN 1.063 nan 8.190 nan 0.000 0.471 270 T N 5.002 119.459 114.554 -0.161 0.000 2.856 270 T HA 0.423 4.773 4.350 0.001 0.000 0.292 270 T C 0.743 175.374 174.700 -0.114 0.000 0.980 270 T CA -0.562 61.472 62.100 -0.111 0.000 1.091 270 T CB 1.144 69.956 68.868 -0.093 0.000 0.936 270 T HN 0.551 nan 8.240 nan 0.000 0.503 271 L N 2.355 123.565 121.223 -0.022 0.000 2.554 271 L HA 0.423 4.763 4.340 0.001 0.000 0.225 271 L C 0.453 177.368 176.870 0.076 0.000 1.104 271 L CA -0.006 54.870 54.840 0.060 0.000 0.866 271 L CB -0.235 41.866 42.059 0.070 0.000 1.047 271 L HN 0.694 nan 8.230 nan 0.000 0.468 272 L N -4.627 116.616 121.223 0.032 0.000 2.869 272 L HA 0.523 4.863 4.340 0.001 0.000 0.265 272 L C -1.425 175.452 176.870 0.012 0.000 1.011 272 L CA -0.964 53.898 54.840 0.037 0.000 0.913 272 L CB 1.712 43.800 42.059 0.048 0.000 1.490 272 L HN -0.294 nan 8.230 nan 0.000 0.410 273 N N 0.821 119.527 118.700 0.010 0.000 2.462 273 N HA 0.375 5.116 4.740 0.001 0.000 0.242 273 N C 0.513 176.023 175.510 0.000 0.000 1.010 273 N CA -0.316 52.732 53.050 -0.002 0.000 0.939 273 N CB 1.540 40.020 38.487 -0.012 0.000 1.127 273 N HN 0.748 nan 8.380 nan 0.000 0.509 274 R N 2.557 123.058 120.500 0.001 0.000 2.105 274 R HA 0.009 4.349 4.340 0.001 0.000 0.239 274 R C 1.540 177.839 176.300 -0.002 0.000 1.135 274 R CA 1.259 57.362 56.100 0.005 0.000 0.967 274 R CB -0.146 30.158 30.300 0.007 0.000 0.861 274 R HN 0.614 nan 8.270 nan 0.000 0.442 275 L N 0.517 121.726 121.223 -0.023 0.000 2.263 275 L HA -0.207 4.133 4.340 0.001 0.000 0.216 275 L C 1.239 178.095 176.870 -0.023 0.000 1.111 275 L CA 1.351 56.168 54.840 -0.037 0.000 0.773 275 L CB -0.343 41.666 42.059 -0.083 0.000 0.906 275 L HN 0.319 nan 8.230 nan 0.000 0.439 276 E N -0.464 119.729 120.200 -0.013 0.000 2.474 276 E HA 0.270 4.621 4.350 0.001 0.000 0.195 276 E C 0.871 177.476 176.600 0.009 0.000 1.039 276 E CA 0.332 56.730 56.400 -0.003 0.000 0.881 276 E CB 0.501 30.201 29.700 -0.001 0.000 0.970 276 E HN 0.461 nan 8.360 nan 0.000 0.486 277 G N 1.224 110.033 108.800 0.014 0.000 2.434 277 G HA2 -0.160 3.800 3.960 0.001 0.000 0.671 277 G HA3 -0.160 3.800 3.960 0.001 0.000 0.671 277 G C -0.794 174.122 174.900 0.027 0.000 1.280 277 G CA -0.580 44.534 45.100 0.023 0.000 0.975 277 G HN 0.051 nan 8.290 nan 0.000 0.510 278 D N 0.778 121.198 120.400 0.033 0.000 2.395 278 D HA 0.121 4.762 4.640 0.001 0.000 0.213 278 D C 1.135 177.465 176.300 0.049 0.000 1.110 278 D CA 0.306 54.327 54.000 0.036 0.000 0.835 278 D CB 0.350 41.167 40.800 0.028 0.000 0.965 278 D HN 0.600 nan 8.370 nan 0.000 0.505 279 Q N 0.945 120.772 119.800 0.045 0.000 2.313 279 Q HA 0.118 4.458 4.340 0.001 0.000 0.266 279 Q C 0.115 176.145 176.000 0.050 0.000 0.989 279 Q CA 0.151 55.982 55.803 0.048 0.000 0.890 279 Q CB 1.387 30.149 28.738 0.040 0.000 1.200 279 Q HN 0.199 nan 8.270 nan 0.000 0.396 280 I N 2.613 123.216 120.570 0.056 0.000 2.294 280 I HA 0.099 4.269 4.170 0.001 0.000 0.295 280 I C 0.921 177.066 176.117 0.047 0.000 1.098 280 I CA 0.176 61.510 61.300 0.057 0.000 1.277 280 I CB 0.596 38.632 38.000 0.060 0.000 1.434 280 I HN 0.906 nan 8.210 nan 0.000 0.498 281 S N 4.185 119.914 115.700 0.047 0.000 2.582 281 S HA 0.269 4.740 4.470 0.001 0.000 0.234 281 S C 0.710 175.328 174.600 0.031 0.000 0.961 281 S CA -0.259 57.963 58.200 0.037 0.000 0.953 281 S CB 0.194 63.415 63.200 0.036 0.000 0.800 281 S HN 0.498 nan 8.310 nan 0.000 0.471 282 S N 3.223 118.939 115.700 0.027 0.000 2.541 282 S HA 0.614 5.085 4.470 0.001 0.000 0.283 282 S C -2.434 172.142 174.600 -0.040 0.000 1.196 282 S CA -0.971 57.220 58.200 -0.015 0.000 1.062 282 S CB 1.330 64.502 63.200 -0.047 0.000 1.009 282 S HN 0.279 nan 8.310 nan 0.000 0.502 283 P HA 0.074 nan 4.420 nan 0.000 0.271 283 P C 1.045 178.325 177.300 -0.034 0.000 1.233 283 P CA -0.309 62.779 63.100 -0.021 0.000 0.789 283 P CB 0.323 32.010 31.700 -0.021 0.000 0.951 284 H N 1.238 120.267 119.070 -0.068 0.000 2.290 284 H HA -0.210 4.347 4.556 0.001 0.000 0.298 284 H C 1.683 176.954 175.328 -0.094 0.000 1.087 284 H CA 2.768 58.774 56.048 -0.069 0.000 1.291 284 H CB -0.634 29.102 29.762 -0.044 0.000 1.369 284 H HN 0.507 nan 8.280 nan 0.000 0.492 285 D N 0.624 121.052 120.400 0.047 0.000 2.178 285 D HA -0.078 4.562 4.640 0.001 0.000 0.201 285 D C 2.570 178.762 176.300 -0.181 0.000 0.980 285 D CA 1.509 55.491 54.000 -0.030 0.000 0.842 285 D CB -0.628 40.189 40.800 0.028 0.000 0.948 285 D HN 0.301 nan 8.370 nan 0.000 0.472 286 V N 0.283 120.053 119.914 -0.239 0.000 2.379 286 V HA -0.086 4.035 4.120 0.001 0.000 0.245 286 V C 2.873 178.538 176.094 -0.716 0.000 1.044 286 V CA 1.072 63.113 62.300 -0.433 0.000 1.036 286 V CB -0.338 31.235 31.823 -0.417 0.000 0.664 286 V HN 0.528 nan 8.190 nan 0.000 0.453 287 L N 0.220 121.124 121.223 -0.532 0.000 2.083 287 L HA -0.166 4.174 4.340 0.001 0.000 0.209 287 L C 2.748 179.441 176.870 -0.295 0.000 1.083 287 L CA 1.539 56.135 54.840 -0.407 0.000 0.752 287 L CB -0.815 41.099 42.059 -0.241 0.000 0.899 287 L HN 0.364 nan 8.230 nan 0.000 0.433 288 A N 0.470 123.085 122.820 -0.343 0.000 1.940 288 A HA -0.290 4.031 4.320 0.001 0.000 0.219 288 A C 2.199 179.693 177.584 -0.151 0.000 1.176 288 A CA 2.109 53.996 52.037 -0.250 0.000 0.631 288 A CB -0.515 18.332 19.000 -0.256 0.000 0.814 288 A HN 0.544 nan 8.150 nan 0.000 0.446 289 E N -0.954 119.152 120.200 -0.158 0.000 2.047 289 E HA -0.203 4.148 4.350 0.001 0.000 0.191 289 E C 1.809 178.423 176.600 0.023 0.000 0.987 289 E CA 1.479 57.839 56.400 -0.068 0.000 0.799 289 E CB -0.649 29.018 29.700 -0.055 0.000 0.752 289 E HN 0.744 nan 8.360 nan 0.000 0.449 290 Y N 0.454 120.675 120.300 -0.131 0.000 2.151 290 Y HA -0.246 4.305 4.550 0.001 0.000 0.284 290 Y C 2.589 178.377 175.900 -0.187 0.000 1.166 290 Y CA 0.699 58.701 58.100 -0.163 0.000 1.163 290 Y CB -0.066 38.318 38.460 -0.126 0.000 0.974 290 Y HN 0.199 nan 8.280 nan 0.000 0.511 291 Q N 0.364 120.172 119.800 0.013 0.000 2.181 291 Q HA -0.227 4.114 4.340 0.001 0.000 0.205 291 Q C 1.773 177.715 176.000 -0.098 0.000 0.980 291 Q CA 1.409 57.179 55.803 -0.055 0.000 0.862 291 Q CB -0.291 28.406 28.738 -0.070 0.000 0.905 291 Q HN 0.679 nan 8.270 nan 0.000 0.429 292 Q N -0.552 119.179 119.800 -0.114 0.000 2.424 292 Q HA 0.055 4.395 4.340 0.001 0.000 0.204 292 Q C 1.880 177.752 176.000 -0.213 0.000 0.933 292 Q CA -0.055 55.652 55.803 -0.160 0.000 0.929 292 Q CB 0.236 28.882 28.738 -0.154 0.000 1.037 292 Q HN 0.256 nan 8.270 nan 0.000 0.511 293 R N 0.621 120.956 120.500 -0.275 0.000 2.073 293 R HA -0.121 4.220 4.340 0.001 0.000 0.234 293 R C -0.725 175.356 176.300 -0.365 0.000 1.134 293 R CA 1.379 57.167 56.100 -0.521 0.000 0.952 293 R CB -1.179 28.543 30.300 -0.963 0.000 0.850 293 R HN 0.200 nan 8.270 nan 0.000 0.433 294 P HA -0.195 nan 4.420 nan 0.000 0.217 294 P C 1.115 178.393 177.300 -0.037 0.000 1.150 294 P CA 1.192 64.214 63.100 -0.130 0.000 0.832 294 P CB -0.062 31.556 31.700 -0.138 0.000 0.787 295 Q N 0.159 119.932 119.800 -0.045 0.000 2.079 295 Q HA -0.173 4.167 4.340 0.001 0.000 0.200 295 Q C 2.130 178.139 176.000 0.015 0.000 0.974 295 Q CA 1.439 57.295 55.803 0.088 0.000 0.840 295 Q CB -0.249 28.495 28.738 0.010 0.000 0.898 295 Q HN 0.147 nan 8.270 nan 0.000 0.430 296 R N 0.046 120.464 120.500 -0.136 0.000 2.075 296 R HA -0.121 4.219 4.340 0.001 0.000 0.232 296 R C 2.469 178.896 176.300 0.211 0.000 1.126 296 R CA 1.193 57.282 56.100 -0.018 0.000 0.963 296 R CB -0.444 29.877 30.300 0.035 0.000 0.858 296 R HN 0.269 nan 8.270 nan 0.000 0.435 297 L N 0.925 122.294 121.223 0.243 0.000 1.994 297 L HA -0.148 4.193 4.340 0.001 0.000 0.208 297 L C 2.111 179.122 176.870 0.234 0.000 1.071 297 L CA 1.656 56.652 54.840 0.260 0.000 0.745 297 L CB -0.499 41.720 42.059 0.267 0.000 0.892 297 L HN -0.095 nan 8.230 nan 0.000 0.431 298 V N 0.258 120.307 119.914 0.226 0.000 2.407 298 V HA -0.222 3.899 4.120 0.001 0.000 0.248 298 V C 2.650 178.967 176.094 0.371 0.000 1.055 298 V CA 1.703 64.177 62.300 0.290 0.000 1.049 298 V CB -1.737 30.225 31.823 0.231 0.000 0.662 298 V HN 0.650 nan 8.190 nan 0.000 0.455 299 G N -0.701 108.332 108.800 0.388 0.000 2.442 299 G HA2 -0.367 3.594 3.960 0.001 0.000 0.219 299 G HA3 -0.367 3.594 3.960 0.001 0.000 0.219 299 G C 1.529 176.534 174.900 0.176 0.000 1.141 299 G CA 1.180 46.460 45.100 0.300 0.000 0.763 299 G HN 0.537 nan 8.290 nan 0.000 0.554 300 Q N -0.201 119.723 119.800 0.207 0.000 2.083 300 Q HA -0.011 4.329 4.340 0.001 0.000 0.198 300 Q C 2.069 178.142 176.000 0.121 0.000 0.969 300 Q CA 1.313 57.200 55.803 0.139 0.000 0.838 300 Q CB -0.564 28.262 28.738 0.145 0.000 0.900 300 Q HN 0.461 nan 8.270 nan 0.000 0.436 301 F N 0.175 120.143 119.950 0.030 0.000 2.095 301 F HA -0.184 4.343 4.527 0.001 0.000 0.298 301 F C 1.676 177.427 175.800 -0.082 0.000 1.104 301 F CA 1.726 59.729 58.000 0.005 0.000 1.232 301 F CB -0.142 38.879 39.000 0.035 0.000 0.987 301 F HN 0.126 nan 8.300 nan 0.000 0.475 302 I N 0.344 120.741 120.570 -0.288 0.000 2.226 302 I HA -0.291 3.879 4.170 0.001 0.000 0.245 302 I C 2.505 178.350 176.117 -0.455 0.000 1.100 302 I CA 1.478 62.347 61.300 -0.718 0.000 1.374 302 I CB -0.618 37.016 38.000 -0.609 0.000 1.057 302 I HN 0.160 nan 8.210 nan 0.000 0.413 303 K N 1.544 121.815 120.400 -0.216 0.000 2.032 303 K HA -0.269 4.051 4.320 0.001 0.000 0.209 303 K C 2.516 179.043 176.600 -0.120 0.000 1.048 303 K CA 2.340 58.552 56.287 -0.125 0.000 0.927 303 K CB -0.121 32.343 32.500 -0.059 0.000 0.712 303 K HN 0.254 nan 8.250 nan 0.000 0.441 304 K N 1.152 121.471 120.400 -0.135 0.000 2.057 304 K HA -0.070 4.250 4.320 0.001 0.000 0.206 304 K C 2.031 178.555 176.600 -0.127 0.000 1.050 304 K CA 1.286 57.512 56.287 -0.102 0.000 0.935 304 K CB -0.527 31.936 32.500 -0.061 0.000 0.715 304 K HN 0.077 nan 8.250 nan 0.000 0.439 305 R N 0.080 120.431 120.500 -0.248 0.000 2.105 305 R HA 0.061 4.401 4.340 0.001 0.000 0.239 305 R C 2.196 178.493 176.300 -0.004 0.000 1.135 305 R CA 1.263 57.273 56.100 -0.151 0.000 0.967 305 R CB -0.644 29.535 30.300 -0.201 0.000 0.861 305 R HN 0.515 nan 8.270 nan 0.000 0.442 306 L N -0.194 121.016 121.223 -0.020 0.000 2.599 306 L HA 0.109 4.449 4.340 0.001 0.000 0.230 306 L C 1.075 177.956 176.870 0.017 0.000 1.141 306 L CA 0.058 54.926 54.840 0.048 0.000 0.877 306 L CB -0.045 42.052 42.059 0.064 0.000 1.009 306 L HN 0.084 nan 8.230 nan 0.000 0.447 307 M N 0.000 119.594 119.600 -0.010 0.000 2.572 307 M HA 0.000 4.480 4.480 0.001 0.000 0.227 307 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 307 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 307 M HN 0.000 nan 8.290 nan 0.000 0.411