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 3od7_1_A DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAATAVAKAF EQETGIKVTL NSGKSEQLAG QLKEEGDKTP DATA SEQUENCE ADVFYTEQTA TFADLSEAGL LAPISEQTIQ QTAQKGVPLA PKKDWIALSG DATA SEQUENCE RSRVVVYDHT KLSEKDMEKS VLDYATPKWK GKIGYVSTSG AFLEQVVALS DATA SEQUENCE KMKGDKVALN WLKGLKENGK LYAKNSVALQ AVENGEVPAA LINNYYWYNL DATA SEQUENCE AKEKGVENLK SRLYFVRHQD PGALVSYSGA AVLKASKNQA EAQKFVDFLA DATA SEQUENCE SKKGQEALVA ARAEYPLRAD VVSPFNLEPY EKLEAPVVSA TTAQDKEHAI DATA SEQUENCE KLIEEAGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 54.004 54.000 0.007 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 2 I N -2.690 117.865 120.570 -0.026 0.000 2.892 2 I HA 0.806 4.988 4.170 0.022 0.000 0.306 2 I C -0.731 175.332 176.117 -0.090 0.000 1.078 2 I CA -0.599 60.658 61.300 -0.072 0.000 1.032 2 I CB 2.604 40.520 38.000 -0.139 0.000 1.229 2 I HN 0.085 nan 8.210 nan 0.000 0.435 3 T N 3.433 117.944 114.554 -0.071 0.000 2.779 3 T HA 0.529 4.892 4.350 0.022 0.000 0.280 3 T C -0.493 174.196 174.700 -0.017 0.000 0.987 3 T CA -0.391 61.698 62.100 -0.018 0.000 0.966 3 T CB 1.607 70.498 68.868 0.038 0.000 0.933 3 T HN 0.404 nan 8.240 nan 0.000 0.442 4 V N 4.875 124.806 119.914 0.027 0.000 2.357 4 V HA 0.317 4.450 4.120 0.022 0.000 0.284 4 V C -0.770 175.527 176.094 0.338 0.000 1.018 4 V CA -1.032 61.331 62.300 0.105 0.000 0.841 4 V CB 0.607 32.424 31.823 -0.009 0.000 0.991 4 V HN 0.722 nan 8.190 nan 0.000 0.437 5 Y N 3.537 123.935 120.300 0.163 0.000 2.465 5 Y HA 0.233 4.801 4.550 0.030 0.000 0.331 5 Y C 0.696 176.816 175.900 0.368 0.000 1.102 5 Y CA -0.629 57.580 58.100 0.181 0.000 1.358 5 Y CB 0.377 38.860 38.460 0.039 0.000 1.213 5 Y HN 0.712 nan 8.280 nan 0.000 0.525 6 N N 1.542 120.470 118.700 0.380 0.000 2.518 6 N HA 0.332 5.085 4.740 0.022 0.000 0.254 6 N C 0.494 176.140 175.510 0.227 0.000 0.979 6 N CA -0.209 53.042 53.050 0.335 0.000 0.930 6 N CB 0.939 39.582 38.487 0.259 0.000 1.152 6 N HN 0.727 nan 8.380 nan 0.000 0.505 7 G N 1.709 110.642 108.800 0.221 0.000 3.189 7 G HA2 -0.012 3.961 3.960 0.022 0.000 0.225 7 G HA3 -0.012 3.961 3.960 0.022 0.000 0.225 7 G C 0.339 175.152 174.900 -0.145 0.000 1.159 7 G CA -0.051 45.089 45.100 0.065 0.000 0.763 7 G HN 0.452 nan 8.290 nan 0.000 0.549 8 Q N 0.331 120.012 119.800 -0.199 0.000 2.249 8 Q HA 0.145 4.498 4.340 0.022 0.000 0.226 8 Q C -0.150 175.754 176.000 -0.160 0.000 0.983 8 Q CA -0.495 55.131 55.803 -0.295 0.000 0.930 8 Q CB 0.569 29.016 28.738 -0.485 0.000 1.193 8 Q HN 0.388 nan 8.270 nan 0.000 0.508 9 H N 1.909 120.932 119.070 -0.078 0.000 3.001 9 H HA -0.048 4.521 4.556 0.021 0.000 0.334 9 H C 0.979 176.324 175.328 0.028 0.000 1.034 9 H CA 0.692 56.732 56.048 -0.015 0.000 1.420 9 H CB 0.737 30.471 29.762 -0.046 0.000 1.405 9 H HN 0.462 nan 8.280 nan 0.000 0.593 10 K N 2.626 123.121 120.400 0.158 0.000 2.113 10 K HA -0.203 4.130 4.320 0.022 0.000 0.208 10 K C 1.634 178.316 176.600 0.136 0.000 1.047 10 K CA 1.795 58.162 56.287 0.132 0.000 0.928 10 K CB 0.135 32.698 32.500 0.105 0.000 0.716 10 K HN 0.546 nan 8.250 nan 0.000 0.446 11 E N 0.583 120.858 120.200 0.127 0.000 2.110 11 E HA -0.175 4.188 4.350 0.022 0.000 0.193 11 E C 1.857 178.526 176.600 0.115 0.000 0.988 11 E CA 1.301 57.762 56.400 0.102 0.000 0.804 11 E CB -0.244 29.498 29.700 0.069 0.000 0.745 11 E HN 0.349 nan 8.360 nan 0.000 0.458 12 A N 1.216 124.114 122.820 0.130 0.000 1.855 12 A HA -0.030 4.303 4.320 0.022 0.000 0.215 12 A C 2.411 180.151 177.584 0.260 0.000 1.191 12 A CA 1.846 53.983 52.037 0.166 0.000 0.613 12 A CB -1.026 18.059 19.000 0.143 0.000 0.829 12 A HN 0.293 nan 8.150 nan 0.000 0.442 13 A N -0.956 122.060 122.820 0.327 0.000 1.908 13 A HA -0.111 4.222 4.320 0.022 0.000 0.218 13 A C 2.306 180.015 177.584 0.207 0.000 1.181 13 A CA 2.423 54.661 52.037 0.335 0.000 0.627 13 A CB -1.390 17.819 19.000 0.349 0.000 0.818 13 A HN 0.446 nan 8.150 nan 0.000 0.445 14 T N 0.331 114.985 114.554 0.168 0.000 2.684 14 T HA -0.054 4.309 4.350 0.022 0.000 0.267 14 T C 2.230 177.012 174.700 0.137 0.000 1.036 14 T CA 1.714 63.894 62.100 0.133 0.000 1.148 14 T CB -0.504 68.429 68.868 0.108 0.000 0.863 14 T HN 0.621 nan 8.240 nan 0.000 0.436 15 A N 1.579 124.480 122.820 0.136 0.000 1.858 15 A HA -0.082 4.251 4.320 0.022 0.000 0.216 15 A C 2.700 180.382 177.584 0.164 0.000 1.190 15 A CA 2.060 54.176 52.037 0.131 0.000 0.617 15 A CB -1.128 17.942 19.000 0.116 0.000 0.827 15 A HN 0.501 nan 8.150 nan 0.000 0.443 16 V N -2.490 117.523 119.914 0.166 0.000 2.427 16 V HA 0.015 4.148 4.120 0.022 0.000 0.248 16 V C 2.511 178.812 176.094 0.345 0.000 1.051 16 V CA 1.778 64.203 62.300 0.209 0.000 1.048 16 V CB -1.410 30.426 31.823 0.021 0.000 0.666 16 V HN 0.526 nan 8.190 nan 0.000 0.456 17 A N 0.869 123.865 122.820 0.293 0.000 1.902 17 A HA -0.187 4.146 4.320 0.022 0.000 0.217 17 A C 2.262 179.996 177.584 0.249 0.000 1.181 17 A CA 2.318 54.535 52.037 0.300 0.000 0.623 17 A CB -0.667 18.432 19.000 0.165 0.000 0.818 17 A HN 0.585 nan 8.150 nan 0.000 0.443 18 K N 0.312 120.822 120.400 0.184 0.000 2.057 18 K HA 0.010 4.342 4.320 0.022 0.000 0.207 18 K C 1.961 178.643 176.600 0.136 0.000 1.049 18 K CA 1.738 58.104 56.287 0.131 0.000 0.931 18 K CB -0.608 31.956 32.500 0.106 0.000 0.714 18 K HN 0.310 nan 8.250 nan 0.000 0.440 19 A N -0.311 122.633 122.820 0.208 0.000 1.930 19 A HA -0.087 4.246 4.320 0.022 0.000 0.217 19 A C 2.149 179.801 177.584 0.113 0.000 1.175 19 A CA 1.386 53.568 52.037 0.242 0.000 0.627 19 A CB -0.818 18.419 19.000 0.396 0.000 0.815 19 A HN 0.476 nan 8.150 nan 0.000 0.443 20 F N 0.946 120.795 119.950 -0.169 0.000 2.186 20 F HA -0.075 4.457 4.527 0.009 0.000 0.299 20 F C 2.119 177.719 175.800 -0.333 0.000 1.090 20 F CA 1.883 59.468 58.000 -0.691 0.000 1.307 20 F CB -0.200 38.616 39.000 -0.307 0.000 1.019 20 F HN 0.354 nan 8.300 nan 0.000 0.489 21 E N -0.173 119.950 120.200 -0.128 0.000 2.047 21 E HA -0.245 4.118 4.350 0.022 0.000 0.191 21 E C 2.166 178.651 176.600 -0.192 0.000 0.987 21 E CA 1.445 57.739 56.400 -0.177 0.000 0.799 21 E CB -0.294 29.388 29.700 -0.029 0.000 0.752 21 E HN 0.589 nan 8.360 nan 0.000 0.449 22 Q N 0.444 120.177 119.800 -0.111 0.000 2.135 22 Q HA -0.227 4.126 4.340 0.022 0.000 0.204 22 Q C 2.107 178.030 176.000 -0.127 0.000 0.981 22 Q CA 1.395 57.149 55.803 -0.081 0.000 0.856 22 Q CB -0.071 28.657 28.738 -0.016 0.000 0.902 22 Q HN 0.101 nan 8.270 nan 0.000 0.425 23 E N 0.213 120.293 120.200 -0.200 0.000 2.072 23 E HA -0.117 4.246 4.350 0.022 0.000 0.190 23 E C 1.668 178.108 176.600 -0.267 0.000 0.982 23 E CA 1.836 58.118 56.400 -0.197 0.000 0.803 23 E CB 0.097 29.680 29.700 -0.195 0.000 0.755 23 E HN 0.404 nan 8.360 nan 0.000 0.453 24 T N -4.944 109.341 114.554 -0.448 0.000 2.975 24 T HA 0.339 4.702 4.350 0.022 0.000 0.261 24 T C 1.481 175.984 174.700 -0.330 0.000 0.984 24 T CA 0.444 62.284 62.100 -0.434 0.000 0.911 24 T CB 0.430 68.857 68.868 -0.735 0.000 1.127 24 T HN 0.303 nan 8.240 nan 0.000 0.514 25 G N 1.910 110.532 108.800 -0.297 0.000 2.168 25 G HA2 -0.237 3.736 3.960 0.022 0.000 0.263 25 G HA3 -0.237 3.736 3.960 0.022 0.000 0.263 25 G C 0.028 174.819 174.900 -0.183 0.000 0.977 25 G CA 0.359 45.345 45.100 -0.191 0.000 0.659 25 G HN 0.696 nan 8.290 nan 0.000 0.533 26 I N 0.961 121.361 120.570 -0.283 0.000 2.371 26 I HA 0.255 4.438 4.170 0.022 0.000 0.290 26 I C 0.835 176.913 176.117 -0.064 0.000 1.028 26 I CA -0.471 60.736 61.300 -0.157 0.000 1.345 26 I CB 1.257 39.184 38.000 -0.122 0.000 1.407 26 I HN 0.080 nan 8.210 nan 0.000 0.501 27 K N 6.066 126.457 120.400 -0.015 0.000 2.298 27 K HA 0.434 4.767 4.320 0.022 0.000 0.280 27 K C -1.118 175.496 176.600 0.024 0.000 1.032 27 K CA -0.397 55.893 56.287 0.005 0.000 0.958 27 K CB 1.061 33.558 32.500 -0.005 0.000 0.978 27 K HN 0.408 nan 8.250 nan 0.000 0.472 28 V N 3.463 123.390 119.914 0.022 0.000 2.459 28 V HA 0.241 4.374 4.120 0.022 0.000 0.295 28 V C -0.407 175.670 176.094 -0.028 0.000 1.029 28 V CA -0.725 61.546 62.300 -0.047 0.000 0.874 28 V CB 1.814 33.579 31.823 -0.097 0.000 0.985 28 V HN 0.853 nan 8.190 nan 0.000 0.438 29 T N 6.495 121.027 114.554 -0.036 0.000 2.770 29 T HA 0.583 4.946 4.350 0.022 0.000 0.283 29 T C -0.289 174.422 174.700 0.019 0.000 0.988 29 T CA -0.268 61.833 62.100 0.002 0.000 0.957 29 T CB 0.704 69.579 68.868 0.013 0.000 0.930 29 T HN 0.343 nan 8.240 nan 0.000 0.443 30 L N 4.065 125.312 121.223 0.041 0.000 2.292 30 L HA 0.460 4.813 4.340 0.022 0.000 0.284 30 L C 0.807 177.717 176.870 0.066 0.000 1.065 30 L CA -0.576 54.308 54.840 0.074 0.000 0.806 30 L CB 0.792 42.903 42.059 0.086 0.000 1.175 30 L HN 0.599 nan 8.230 nan 0.000 0.431 31 N N 1.857 120.607 118.700 0.084 0.000 2.558 31 N HA 0.235 4.988 4.740 0.022 0.000 0.242 31 N C -1.087 174.403 175.510 -0.033 0.000 0.979 31 N CA -0.289 52.748 53.050 -0.021 0.000 0.931 31 N CB 0.990 39.385 38.487 -0.153 0.000 1.122 31 N HN 0.545 nan 8.380 nan 0.000 0.508 32 S N 1.266 116.959 115.700 -0.012 0.000 2.554 32 S HA 0.803 5.286 4.470 0.022 0.000 0.278 32 S C 0.299 174.880 174.600 -0.031 0.000 1.242 32 S CA -0.505 57.702 58.200 0.012 0.000 1.051 32 S CB 1.715 64.938 63.200 0.039 0.000 0.986 32 S HN 0.769 nan 8.310 nan 0.000 0.502 33 G N 1.492 110.282 108.800 -0.016 0.000 2.430 33 G HA2 0.355 4.328 3.960 0.022 0.000 0.300 33 G HA3 0.355 4.328 3.960 0.022 0.000 0.300 33 G C -1.887 173.006 174.900 -0.011 0.000 1.330 33 G CA -1.018 44.063 45.100 -0.032 0.000 0.813 33 G HN 0.530 nan 8.290 nan 0.000 0.487 34 K N 0.826 121.216 120.400 -0.017 0.000 2.451 34 K HA 0.212 4.545 4.320 0.022 0.000 0.280 34 K C 1.297 177.911 176.600 0.022 0.000 1.020 34 K CA 0.189 56.471 56.287 -0.008 0.000 1.008 34 K CB 1.140 33.633 32.500 -0.011 0.000 0.917 34 K HN 0.333 nan 8.250 nan 0.000 0.478 35 S N 2.476 118.196 115.700 0.032 0.000 2.365 35 S HA -0.161 4.322 4.470 0.022 0.000 0.225 35 S C 1.420 176.097 174.600 0.127 0.000 1.039 35 S CA 1.369 59.636 58.200 0.111 0.000 1.033 35 S CB -0.036 63.168 63.200 0.007 0.000 0.887 35 S HN 0.558 nan 8.310 nan 0.000 0.447 36 E N 1.115 121.347 120.200 0.052 0.000 2.216 36 E HA -0.013 4.350 4.350 0.022 0.000 0.192 36 E C 2.155 178.766 176.600 0.019 0.000 0.988 36 E CA 0.468 56.892 56.400 0.040 0.000 0.834 36 E CB -0.306 29.408 29.700 0.023 0.000 0.772 36 E HN 0.621 nan 8.360 nan 0.000 0.479 37 Q N 0.286 120.087 119.800 0.003 0.000 2.079 37 Q HA -0.033 4.320 4.340 0.022 0.000 0.200 37 Q C 2.416 178.387 176.000 -0.049 0.000 0.974 37 Q CA 0.865 56.654 55.803 -0.022 0.000 0.840 37 Q CB -0.074 28.645 28.738 -0.032 0.000 0.898 37 Q HN 0.267 nan 8.270 nan 0.000 0.430 38 L N 0.200 121.386 121.223 -0.062 0.000 2.056 38 L HA -0.168 4.185 4.340 0.022 0.000 0.207 38 L C 2.579 179.312 176.870 -0.228 0.000 1.078 38 L CA 0.894 55.638 54.840 -0.160 0.000 0.749 38 L CB -0.706 41.248 42.059 -0.174 0.000 0.901 38 L HN 0.205 nan 8.230 nan 0.000 0.433 39 A N 0.605 123.340 122.820 -0.142 0.000 1.892 39 A HA -0.194 4.139 4.320 0.022 0.000 0.218 39 A C 2.410 179.977 177.584 -0.028 0.000 1.188 39 A CA 2.028 54.030 52.037 -0.059 0.000 0.631 39 A CB -1.406 17.661 19.000 0.112 0.000 0.822 39 A HN 0.454 nan 8.150 nan 0.000 0.447 40 G N -1.149 107.644 108.800 -0.011 0.000 2.440 40 G HA2 -0.294 3.679 3.960 0.022 0.000 0.218 40 G HA3 -0.294 3.679 3.960 0.022 0.000 0.218 40 G C 1.640 176.538 174.900 -0.004 0.000 1.154 40 G CA 1.165 46.264 45.100 -0.001 0.000 0.767 40 G HN 0.653 nan 8.290 nan 0.000 0.552 41 Q N -0.305 119.486 119.800 -0.015 0.000 2.084 41 Q HA -0.006 4.347 4.340 0.022 0.000 0.202 41 Q C 2.576 178.601 176.000 0.042 0.000 0.978 41 Q CA 0.974 56.784 55.803 0.012 0.000 0.844 41 Q CB -0.213 28.525 28.738 -0.001 0.000 0.898 41 Q HN 0.513 nan 8.270 nan 0.000 0.426 42 L N 0.370 121.602 121.223 0.015 0.000 2.083 42 L HA -0.203 4.150 4.340 0.022 0.000 0.209 42 L C 2.516 179.384 176.870 -0.004 0.000 1.083 42 L CA 1.267 56.095 54.840 -0.020 0.000 0.752 42 L CB -0.334 41.654 42.059 -0.117 0.000 0.899 42 L HN 0.156 nan 8.230 nan 0.000 0.433 43 K N -0.139 120.265 120.400 0.008 0.000 2.057 43 K HA -0.240 4.093 4.320 0.022 0.000 0.207 43 K C 2.042 178.652 176.600 0.017 0.000 1.049 43 K CA 1.599 57.898 56.287 0.020 0.000 0.931 43 K CB -0.092 32.425 32.500 0.028 0.000 0.714 43 K HN 0.310 nan 8.250 nan 0.000 0.440 44 E N 1.287 121.497 120.200 0.016 0.000 2.047 44 E HA -0.186 4.177 4.350 0.022 0.000 0.191 44 E C 1.673 178.283 176.600 0.017 0.000 0.987 44 E CA 1.238 57.648 56.400 0.016 0.000 0.799 44 E CB 0.192 29.901 29.700 0.015 0.000 0.752 44 E HN 0.273 nan 8.360 nan 0.000 0.449 45 E N -0.079 120.134 120.200 0.021 0.000 2.153 45 E HA -0.053 4.309 4.350 0.022 0.000 0.194 45 E C 1.367 177.971 176.600 0.006 0.000 0.988 45 E CA 0.317 56.728 56.400 0.019 0.000 0.811 45 E CB -0.222 29.497 29.700 0.032 0.000 0.746 45 E HN 0.417 nan 8.360 nan 0.000 0.466 46 G N 2.502 111.304 108.800 0.003 0.000 2.672 46 G HA2 -0.449 3.524 3.960 0.022 0.000 0.324 46 G HA3 -0.449 3.524 3.960 0.022 0.000 0.324 46 G C 0.638 175.535 174.900 -0.006 0.000 1.286 46 G CA 0.831 45.933 45.100 0.003 0.000 1.004 46 G HN 0.481 nan 8.290 nan 0.000 0.548 47 D N 0.651 121.050 120.400 -0.001 0.000 2.378 47 D HA 0.001 4.654 4.640 0.022 0.000 0.227 47 D C 1.605 177.900 176.300 -0.008 0.000 1.012 47 D CA 1.276 55.273 54.000 -0.005 0.000 0.905 47 D CB -0.049 40.751 40.800 0.000 0.000 0.895 47 D HN 0.422 nan 8.370 nan 0.000 0.532 48 K N 0.060 120.456 120.400 -0.006 0.000 2.374 48 K HA 0.063 4.396 4.320 0.022 0.000 0.196 48 K C 0.686 177.281 176.600 -0.008 0.000 1.023 48 K CA -0.102 56.183 56.287 -0.003 0.000 1.103 48 K CB 0.141 32.644 32.500 0.004 0.000 0.848 48 K HN 0.103 nan 8.250 nan 0.000 0.528 49 T N 3.475 118.014 114.554 -0.025 0.000 2.940 49 T HA 0.077 4.440 4.350 0.022 0.000 0.309 49 T C -1.609 173.051 174.700 -0.066 0.000 1.056 49 T CA -1.173 60.897 62.100 -0.049 0.000 1.137 49 T CB 0.839 69.633 68.868 -0.124 0.000 0.976 49 T HN 0.021 nan 8.240 nan 0.000 0.547 50 P HA 0.229 nan 4.420 nan 0.000 0.245 50 P C -0.041 177.190 177.300 -0.114 0.000 1.206 50 P CA -0.085 62.997 63.100 -0.031 0.000 0.781 50 P CB -0.020 31.711 31.700 0.052 0.000 0.994 51 A N 0.918 123.528 122.820 -0.349 0.000 2.450 51 A HA 0.117 4.450 4.320 0.022 0.000 0.255 51 A C 1.004 178.439 177.584 -0.248 0.000 1.096 51 A CA 0.025 51.743 52.037 -0.532 0.000 0.778 51 A CB 0.099 18.336 19.000 -1.271 0.000 1.031 51 A HN -0.027 nan 8.150 nan 0.000 0.494 52 D N 1.047 121.361 120.400 -0.143 0.000 2.262 52 D HA 0.127 4.780 4.640 0.022 0.000 0.212 52 D C 0.085 176.370 176.300 -0.024 0.000 0.964 52 D CA 1.222 55.179 54.000 -0.072 0.000 0.875 52 D CB 0.436 41.200 40.800 -0.060 0.000 0.996 52 D HN 0.293 nan 8.370 nan 0.000 0.497 53 V N 0.994 120.912 119.914 0.006 0.000 2.876 53 V HA 0.317 4.450 4.120 0.022 0.000 0.312 53 V C -1.327 174.936 176.094 0.281 0.000 1.085 53 V CA -0.946 61.438 62.300 0.139 0.000 0.945 53 V CB 3.042 34.980 31.823 0.192 0.000 1.017 53 V HN -0.074 nan 8.190 nan 0.000 0.428 54 F N 4.851 124.915 119.950 0.192 0.000 2.427 54 F HA 0.639 5.175 4.527 0.015 0.000 0.348 54 F C -1.271 174.816 175.800 0.479 0.000 1.125 54 F CA -1.695 56.495 58.000 0.317 0.000 0.989 54 F CB 1.178 40.374 39.000 0.327 0.000 1.165 54 F HN 0.519 nan 8.300 nan 0.000 0.442 55 Y N 5.192 125.655 120.300 0.272 0.000 2.341 55 Y HA 0.617 5.181 4.550 0.023 0.000 0.338 55 Y C -0.657 175.157 175.900 -0.143 0.000 0.965 55 Y CA -0.499 57.656 58.100 0.092 0.000 1.108 55 Y CB 1.385 39.970 38.460 0.209 0.000 1.180 55 Y HN 0.713 nan 8.280 nan 0.000 0.458 56 T N 3.661 117.856 114.554 -0.598 0.000 2.792 56 T HA 0.263 4.625 4.350 0.022 0.000 0.303 56 T C 0.370 174.720 174.700 -0.584 0.000 1.310 56 T CA -0.489 61.208 62.100 -0.671 0.000 1.007 56 T CB 1.460 69.768 68.868 -0.933 0.000 1.335 56 T HN 0.759 nan 8.240 nan 0.000 0.504 57 E N 0.320 120.260 120.200 -0.434 0.000 2.274 57 E HA 0.040 4.403 4.350 0.022 0.000 0.194 57 E C -0.029 176.431 176.600 -0.234 0.000 0.996 57 E CA 0.626 56.845 56.400 -0.302 0.000 0.840 57 E CB 0.257 29.841 29.700 -0.194 0.000 0.772 57 E HN 0.308 nan 8.360 nan 0.000 0.491 58 Q N -0.108 119.503 119.800 -0.316 0.000 2.274 58 Q HA 0.104 4.457 4.340 0.022 0.000 0.268 58 Q C 0.499 176.224 176.000 -0.458 0.000 1.015 58 Q CA -0.100 55.546 55.803 -0.262 0.000 0.775 58 Q CB 1.754 30.383 28.738 -0.182 0.000 1.256 58 Q HN 0.122 nan 8.270 nan 0.000 0.442 59 T N -1.635 112.707 114.554 -0.354 0.000 2.897 59 T HA -0.161 4.202 4.350 0.022 0.000 0.271 59 T C 1.679 175.981 174.700 -0.663 0.000 1.084 59 T CA 1.306 63.065 62.100 -0.568 0.000 1.123 59 T CB 0.036 68.634 68.868 -0.450 0.000 0.865 59 T HN 0.553 nan 8.240 nan 0.000 0.496 60 A N 1.700 124.292 122.820 -0.380 0.000 1.978 60 A HA -0.091 4.242 4.320 0.022 0.000 0.220 60 A C 2.559 179.975 177.584 -0.281 0.000 1.170 60 A CA 2.029 53.917 52.037 -0.247 0.000 0.636 60 A CB -1.478 17.449 19.000 -0.122 0.000 0.810 60 A HN 0.561 nan 8.150 nan 0.000 0.448 61 T N -0.574 113.723 114.554 -0.429 0.000 2.962 61 T HA -0.051 4.312 4.350 0.022 0.000 0.270 61 T C 1.067 175.593 174.700 -0.290 0.000 1.088 61 T CA 1.055 62.940 62.100 -0.359 0.000 1.127 61 T CB -0.405 68.202 68.868 -0.436 0.000 0.883 61 T HN 0.455 nan 8.240 nan 0.000 0.493 62 F N 1.376 121.159 119.950 -0.278 0.000 2.661 62 F HA 0.325 4.873 4.527 0.034 0.000 0.298 62 F C 2.314 178.051 175.800 -0.105 0.000 1.137 62 F CA -0.636 57.218 58.000 -0.243 0.000 1.454 62 F CB -0.992 37.613 39.000 -0.659 0.000 1.103 62 F HN 0.134 nan 8.300 nan 0.000 0.577 63 A N 0.325 123.171 122.820 0.044 0.000 1.865 63 A HA -0.204 4.128 4.320 0.022 0.000 0.217 63 A C 2.097 179.760 177.584 0.133 0.000 1.191 63 A CA 2.165 54.267 52.037 0.109 0.000 0.623 63 A CB -0.810 18.231 19.000 0.068 0.000 0.826 63 A HN 0.220 nan 8.150 nan 0.000 0.444 64 D N 0.101 120.565 120.400 0.107 0.000 2.117 64 D HA -0.120 4.533 4.640 0.022 0.000 0.197 64 D C 1.975 178.349 176.300 0.123 0.000 0.987 64 D CA 1.181 55.242 54.000 0.102 0.000 0.829 64 D CB -0.398 40.451 40.800 0.083 0.000 0.961 64 D HN 0.474 nan 8.370 nan 0.000 0.460 65 L N 0.195 121.516 121.223 0.163 0.000 2.083 65 L HA -0.137 4.216 4.340 0.022 0.000 0.209 65 L C 2.538 179.507 176.870 0.165 0.000 1.083 65 L CA 0.922 55.865 54.840 0.173 0.000 0.752 65 L CB -0.530 41.683 42.059 0.257 0.000 0.899 65 L HN -0.010 nan 8.230 nan 0.000 0.433 66 S N -0.175 115.647 115.700 0.204 0.000 2.368 66 S HA -0.195 4.288 4.470 0.022 0.000 0.225 66 S C 1.859 176.541 174.600 0.137 0.000 1.030 66 S CA 1.357 59.676 58.200 0.198 0.000 0.999 66 S CB -0.087 63.291 63.200 0.297 0.000 0.844 66 S HN 0.424 nan 8.310 nan 0.000 0.459 67 E N 0.316 120.591 120.200 0.126 0.000 2.204 67 E HA -0.015 4.348 4.350 0.022 0.000 0.194 67 E C 1.759 178.403 176.600 0.074 0.000 0.989 67 E CA 0.866 57.321 56.400 0.092 0.000 0.824 67 E CB -0.143 29.608 29.700 0.085 0.000 0.756 67 E HN 0.581 nan 8.360 nan 0.000 0.477 68 A N 0.168 123.035 122.820 0.077 0.000 2.278 68 A HA 0.276 4.609 4.320 0.022 0.000 0.212 68 A C 1.527 179.144 177.584 0.056 0.000 1.213 68 A CA 0.608 52.682 52.037 0.061 0.000 0.840 68 A CB -0.312 18.724 19.000 0.060 0.000 0.866 68 A HN 0.281 nan 8.150 nan 0.000 0.489 69 G N -0.625 108.213 108.800 0.063 0.000 2.225 69 G HA2 -0.271 3.702 3.960 0.022 0.000 0.267 69 G HA3 -0.271 3.702 3.960 0.022 0.000 0.267 69 G C 0.609 175.538 174.900 0.049 0.000 1.024 69 G CA 0.651 45.782 45.100 0.052 0.000 0.784 69 G HN 0.519 nan 8.290 nan 0.000 0.507 70 L N -1.120 120.141 121.223 0.063 0.000 2.558 70 L HA 0.344 4.697 4.340 0.022 0.000 0.225 70 L C 1.329 178.232 176.870 0.056 0.000 1.128 70 L CA 0.239 55.111 54.840 0.054 0.000 0.868 70 L CB -0.016 42.079 42.059 0.061 0.000 1.006 70 L HN 0.240 nan 8.230 nan 0.000 0.454 71 L N -0.033 121.230 121.223 0.067 0.000 2.322 71 L HA 0.602 4.955 4.340 0.022 0.000 0.279 71 L C 0.239 177.125 176.870 0.027 0.000 1.036 71 L CA -0.579 54.295 54.840 0.056 0.000 0.807 71 L CB 1.517 43.624 42.059 0.081 0.000 1.226 71 L HN -0.116 nan 8.230 nan 0.000 0.433 72 A N 3.756 126.583 122.820 0.012 0.000 2.327 72 A HA 0.687 5.020 4.320 0.022 0.000 0.283 72 A C -2.424 175.150 177.584 -0.017 0.000 1.127 72 A CA -1.513 50.524 52.037 -0.000 0.000 0.810 72 A CB 0.117 19.118 19.000 0.001 0.000 1.066 72 A HN 0.420 nan 8.150 nan 0.000 0.492 73 P HA 0.186 nan 4.420 nan 0.000 0.268 73 P C -0.603 176.669 177.300 -0.046 0.000 1.205 73 P CA 0.154 63.226 63.100 -0.046 0.000 0.771 73 P CB 0.388 32.063 31.700 -0.040 0.000 0.858 74 I N 0.933 121.462 120.570 -0.068 0.000 2.525 74 I HA 0.189 4.372 4.170 0.022 0.000 0.301 74 I C 0.907 176.986 176.117 -0.063 0.000 0.992 74 I CA -0.756 60.507 61.300 -0.061 0.000 1.162 74 I CB 1.266 39.217 38.000 -0.082 0.000 1.332 74 I HN 0.283 nan 8.210 nan 0.000 0.458 75 S N 2.820 118.493 115.700 -0.046 0.000 2.563 75 S HA -0.083 4.400 4.470 0.022 0.000 0.294 75 S C 1.243 175.805 174.600 -0.062 0.000 1.279 75 S CA 0.017 58.190 58.200 -0.045 0.000 1.069 75 S CB 0.255 63.437 63.200 -0.030 0.000 0.828 75 S HN 0.632 nan 8.310 nan 0.000 0.497 76 E N 3.380 123.541 120.200 -0.064 0.000 2.160 76 E HA -0.191 4.172 4.350 0.022 0.000 0.195 76 E C 1.855 178.415 176.600 -0.067 0.000 0.991 76 E CA 1.797 58.153 56.400 -0.074 0.000 0.810 76 E CB -0.244 29.416 29.700 -0.067 0.000 0.742 76 E HN 0.794 nan 8.360 nan 0.000 0.466 77 Q N -0.353 119.417 119.800 -0.052 0.000 2.124 77 Q HA -0.096 4.257 4.340 0.022 0.000 0.202 77 Q C 1.925 177.895 176.000 -0.050 0.000 0.977 77 Q CA 2.335 58.111 55.803 -0.046 0.000 0.850 77 Q CB -0.570 28.148 28.738 -0.033 0.000 0.901 77 Q HN 0.351 nan 8.270 nan 0.000 0.429 78 T N 0.474 114.997 114.554 -0.051 0.000 2.737 78 T HA -0.090 4.273 4.350 0.022 0.000 0.265 78 T C 1.771 176.429 174.700 -0.071 0.000 1.038 78 T CA 1.413 63.480 62.100 -0.055 0.000 1.144 78 T CB -0.305 68.534 68.868 -0.049 0.000 0.866 78 T HN 0.250 nan 8.240 nan 0.000 0.434 79 I N 1.239 121.756 120.570 -0.087 0.000 2.151 79 I HA -0.236 3.947 4.170 0.022 0.000 0.243 79 I C 2.798 178.854 176.117 -0.102 0.000 1.080 79 I CA 1.237 62.471 61.300 -0.111 0.000 1.339 79 I CB -0.353 37.559 38.000 -0.146 0.000 1.039 79 I HN 0.183 nan 8.210 nan 0.000 0.409 80 Q N 0.245 119.992 119.800 -0.088 0.000 2.291 80 Q HA -0.196 4.157 4.340 0.022 0.000 0.206 80 Q C 2.113 178.068 176.000 -0.074 0.000 0.976 80 Q CA 1.015 56.770 55.803 -0.081 0.000 0.875 80 Q CB -0.263 28.434 28.738 -0.068 0.000 0.927 80 Q HN 0.583 nan 8.270 nan 0.000 0.450 81 Q N -0.447 119.311 119.800 -0.070 0.000 2.224 81 Q HA -0.061 4.291 4.340 0.022 0.000 0.203 81 Q C 1.638 177.596 176.000 -0.071 0.000 0.970 81 Q CA 1.670 57.434 55.803 -0.065 0.000 0.865 81 Q CB -0.155 28.545 28.738 -0.062 0.000 0.922 81 Q HN 0.552 nan 8.270 nan 0.000 0.445 82 T N -3.494 111.013 114.554 -0.078 0.000 3.129 82 T HA 0.526 4.889 4.350 0.022 0.000 0.267 82 T C 0.503 175.134 174.700 -0.115 0.000 1.018 82 T CA 0.065 62.116 62.100 -0.082 0.000 0.903 82 T CB 0.315 69.146 68.868 -0.062 0.000 1.067 82 T HN 0.114 nan 8.240 nan 0.000 0.549 83 A N 2.418 125.169 122.820 -0.116 0.000 2.671 83 A HA 0.550 4.883 4.320 0.022 0.000 0.306 83 A C 0.254 177.757 177.584 -0.135 0.000 1.473 83 A CA -0.496 51.460 52.037 -0.135 0.000 1.155 83 A CB 0.038 18.967 19.000 -0.117 0.000 1.123 83 A HN 0.394 nan 8.150 nan 0.000 0.545 84 Q N 0.943 120.638 119.800 -0.174 0.000 2.333 84 Q HA 0.311 4.664 4.340 0.022 0.000 0.266 84 Q C -0.131 175.767 176.000 -0.170 0.000 1.053 84 Q CA -0.910 54.785 55.803 -0.179 0.000 0.890 84 Q CB 0.901 29.498 28.738 -0.235 0.000 1.337 84 Q HN 0.735 nan 8.270 nan 0.000 0.474 85 K N -0.027 120.284 120.400 -0.149 0.000 2.504 85 K HA 0.030 4.363 4.320 0.022 0.000 0.278 85 K C 0.730 177.319 176.600 -0.018 0.000 1.025 85 K CA 1.407 57.660 56.287 -0.057 0.000 1.093 85 K CB -0.382 32.133 32.500 0.024 0.000 0.873 85 K HN 0.789 nan 8.250 nan 0.000 0.483 86 G N 2.168 110.983 108.800 0.025 0.000 2.234 86 G HA2 -0.260 3.713 3.960 0.022 0.000 0.260 86 G HA3 -0.260 3.713 3.960 0.022 0.000 0.260 86 G C 0.007 174.905 174.900 -0.004 0.000 0.987 86 G CA 0.147 45.306 45.100 0.099 0.000 0.625 86 G HN 0.553 nan 8.290 nan 0.000 0.532 87 V N 3.740 123.502 119.914 -0.254 0.000 2.555 87 V HA 0.445 4.578 4.120 0.022 0.000 0.286 87 V C -0.888 175.061 176.094 -0.243 0.000 1.044 87 V CA -0.834 61.117 62.300 -0.583 0.000 1.026 87 V CB 1.158 32.645 31.823 -0.560 0.000 0.981 87 V HN 0.337 nan 8.190 nan 0.000 0.480 88 P HA 0.417 nan 4.420 nan 0.000 0.284 88 P C -1.108 176.201 177.300 0.014 0.000 1.253 88 P CA -0.400 62.743 63.100 0.072 0.000 0.800 88 P CB 1.247 33.122 31.700 0.292 0.000 0.961 89 L N 1.748 122.910 121.223 -0.100 0.000 2.317 89 L HA 0.561 4.914 4.340 0.022 0.000 0.281 89 L C 0.731 177.296 176.870 -0.509 0.000 1.024 89 L CA -1.242 53.400 54.840 -0.330 0.000 0.810 89 L CB 1.710 43.630 42.059 -0.232 0.000 1.240 89 L HN 0.395 nan 8.230 nan 0.000 0.427 90 A N 3.996 126.162 122.820 -1.091 0.000 2.492 90 A HA 0.328 4.661 4.320 0.022 0.000 0.254 90 A C -1.649 175.674 177.584 -0.435 0.000 1.091 90 A CA -0.949 50.453 52.037 -1.058 0.000 0.768 90 A CB -0.021 17.922 19.000 -1.763 0.000 1.028 90 A HN 0.616 nan 8.150 nan 0.000 0.498 91 P HA -0.091 nan 4.420 nan 0.000 0.220 91 P C 0.582 177.817 177.300 -0.108 0.000 1.148 91 P CA 1.353 64.392 63.100 -0.103 0.000 0.803 91 P CB 0.165 31.856 31.700 -0.016 0.000 0.782 92 K N -0.655 119.673 120.400 -0.119 0.000 2.397 92 K HA 0.165 4.498 4.320 0.022 0.000 0.202 92 K C 0.202 176.716 176.600 -0.143 0.000 1.022 92 K CA -0.147 56.085 56.287 -0.093 0.000 1.141 92 K CB 0.052 32.535 32.500 -0.029 0.000 0.857 92 K HN -0.066 nan 8.250 nan 0.000 0.514 93 K N 1.265 121.521 120.400 -0.241 0.000 3.020 93 K HA -0.175 4.158 4.320 0.022 0.000 0.266 93 K C -0.422 176.041 176.600 -0.229 0.000 1.067 93 K CA 1.286 57.420 56.287 -0.255 0.000 0.780 93 K CB -1.205 31.198 32.500 -0.161 0.000 1.220 93 K HN 0.425 nan 8.250 nan 0.000 0.483 94 D N -0.376 119.872 120.400 -0.253 0.000 2.462 94 D HA 0.060 4.713 4.640 0.022 0.000 0.221 94 D C 0.366 176.626 176.300 -0.066 0.000 1.173 94 D CA -0.326 53.605 54.000 -0.115 0.000 0.831 94 D CB -0.159 40.633 40.800 -0.014 0.000 1.001 94 D HN 0.454 nan 8.370 nan 0.000 0.499 95 W N -0.715 120.464 121.300 -0.203 0.000 2.982 95 W HA 0.609 5.280 4.660 0.018 0.000 0.344 95 W C -2.292 174.111 176.519 -0.193 0.000 1.215 95 W CA -1.294 55.834 57.345 -0.362 0.000 1.182 95 W CB 0.498 29.543 29.460 -0.692 0.000 1.437 95 W HN -0.196 nan 8.180 nan 0.000 0.570 96 I N 2.072 122.809 120.570 0.277 0.000 2.644 96 I HA 0.587 4.770 4.170 0.022 0.000 0.291 96 I C -0.453 175.884 176.117 0.367 0.000 1.180 96 I CA -0.573 60.831 61.300 0.174 0.000 1.040 96 I CB 1.931 39.936 38.000 0.008 0.000 1.255 96 I HN 0.683 nan 8.210 nan 0.000 0.422 97 A N 6.883 129.903 122.820 0.332 0.000 2.401 97 A HA 0.529 4.862 4.320 0.022 0.000 0.259 97 A C 0.060 177.734 177.584 0.151 0.000 1.103 97 A CA -0.073 52.130 52.037 0.277 0.000 0.789 97 A CB 0.593 19.681 19.000 0.147 0.000 1.035 97 A HN 0.879 nan 8.150 nan 0.000 0.491 98 L N 1.338 122.669 121.223 0.180 0.000 2.730 98 L HA 0.196 4.549 4.340 0.022 0.000 0.236 98 L C 0.657 177.606 176.870 0.132 0.000 1.061 98 L CA 0.730 55.645 54.840 0.124 0.000 0.898 98 L CB 0.367 42.513 42.059 0.145 0.000 1.270 98 L HN 0.816 nan 8.230 nan 0.000 0.500 99 S N -0.835 114.981 115.700 0.193 0.000 2.556 99 S HA 0.726 5.209 4.470 0.022 0.000 0.271 99 S C -0.489 174.268 174.600 0.262 0.000 1.135 99 S CA -0.464 57.849 58.200 0.187 0.000 0.858 99 S CB 1.905 65.158 63.200 0.088 0.000 1.114 99 S HN 0.043 nan 8.310 nan 0.000 0.468 100 G N 1.332 110.283 108.800 0.253 0.000 2.371 100 G HA2 0.649 4.622 3.960 0.022 0.000 0.326 100 G HA3 0.649 4.622 3.960 0.022 0.000 0.326 100 G C -0.473 174.507 174.900 0.133 0.000 1.127 100 G CA -1.002 44.134 45.100 0.060 0.000 0.885 100 G HN 0.862 nan 8.290 nan 0.000 0.477 101 R N 1.128 121.630 120.500 0.003 0.000 2.476 101 R HA 0.491 4.844 4.340 0.022 0.000 0.305 101 R C -0.623 175.756 176.300 0.132 0.000 0.965 101 R CA -0.643 55.588 56.100 0.218 0.000 0.867 101 R CB 1.168 31.677 30.300 0.350 0.000 1.176 101 R HN 0.518 nan 8.270 nan 0.000 0.447 102 S N 3.687 119.528 115.700 0.236 0.000 2.525 102 S HA 0.411 4.894 4.470 0.022 0.000 0.278 102 S C 0.164 174.841 174.600 0.128 0.000 1.234 102 S CA -1.039 57.248 58.200 0.144 0.000 1.058 102 S CB 1.335 64.661 63.200 0.211 0.000 0.983 102 S HN 0.481 nan 8.310 nan 0.000 0.495 103 R N 1.410 121.944 120.500 0.057 0.000 2.623 103 R HA 0.396 4.749 4.340 0.022 0.000 0.271 103 R C 0.307 176.616 176.300 0.016 0.000 1.043 103 R CA -0.110 56.009 56.100 0.032 0.000 1.083 103 R CB 0.161 30.459 30.300 -0.003 0.000 0.974 103 R HN 0.836 nan 8.270 nan 0.000 0.436 104 V N -1.517 118.373 119.914 -0.040 0.000 3.206 104 V HA 0.583 4.716 4.120 0.022 0.000 0.305 104 V C -0.563 175.436 176.094 -0.159 0.000 1.257 104 V CA -1.119 61.088 62.300 -0.154 0.000 1.057 104 V CB 2.493 34.155 31.823 -0.269 0.000 1.075 104 V HN 0.272 nan 8.190 nan 0.000 0.443 105 V N 1.894 121.697 119.914 -0.185 0.000 2.347 105 V HA 0.537 4.670 4.120 0.022 0.000 0.280 105 V C 0.112 176.137 176.094 -0.116 0.000 1.021 105 V CA -0.481 61.710 62.300 -0.180 0.000 0.847 105 V CB 1.267 32.967 31.823 -0.206 0.000 0.990 105 V HN 0.886 nan 8.190 nan 0.000 0.444 106 V N 7.923 127.760 119.914 -0.127 0.000 2.509 106 V HA 0.693 4.826 4.120 0.022 0.000 0.284 106 V C -0.744 175.361 176.094 0.018 0.000 1.047 106 V CA -0.095 62.130 62.300 -0.125 0.000 0.952 106 V CB 1.226 32.968 31.823 -0.135 0.000 0.988 106 V HN 0.868 nan 8.190 nan 0.000 0.469 107 Y N 2.876 123.112 120.300 -0.106 0.000 2.588 107 Y HA 0.637 5.200 4.550 0.021 0.000 0.343 107 Y C -0.724 175.201 175.900 0.043 0.000 1.065 107 Y CA -1.882 56.212 58.100 -0.011 0.000 1.038 107 Y CB 1.251 39.724 38.460 0.021 0.000 1.297 107 Y HN 0.542 nan 8.280 nan 0.000 0.467 108 D N 1.971 122.452 120.400 0.136 0.000 2.374 108 D HA 0.022 4.674 4.640 0.022 0.000 0.240 108 D C 0.871 177.286 176.300 0.191 0.000 1.229 108 D CA 0.080 54.140 54.000 0.101 0.000 0.895 108 D CB 0.159 41.029 40.800 0.118 0.000 1.046 108 D HN 0.841 nan 8.370 nan 0.000 0.498 109 H N 1.980 120.993 119.070 -0.095 0.000 2.556 109 H HA -0.048 4.521 4.556 0.022 0.000 0.268 109 H C 1.069 176.447 175.328 0.084 0.000 0.996 109 H CA 1.176 57.247 56.048 0.039 0.000 1.157 109 H CB -0.597 29.113 29.762 -0.086 0.000 1.355 109 H HN 0.339 nan 8.280 nan 0.000 0.597 110 T N -2.407 112.089 114.554 -0.097 0.000 3.081 110 T HA 0.131 4.494 4.350 0.022 0.000 0.255 110 T C 1.518 176.203 174.700 -0.025 0.000 1.113 110 T CA 0.235 62.250 62.100 -0.141 0.000 1.082 110 T CB 0.180 68.999 68.868 -0.083 0.000 0.939 110 T HN 0.350 nan 8.240 nan 0.000 0.506 111 K N -0.276 120.155 120.400 0.052 0.000 2.403 111 K HA 0.435 4.768 4.320 0.022 0.000 0.199 111 K C 0.110 176.761 176.600 0.086 0.000 1.199 111 K CA 0.151 56.475 56.287 0.061 0.000 0.924 111 K CB 0.693 33.237 32.500 0.073 0.000 1.137 111 K HN 0.277 nan 8.250 nan 0.000 0.510 112 L N 0.622 121.952 121.223 0.177 0.000 2.333 112 L HA 0.403 4.756 4.340 0.022 0.000 0.263 112 L C -0.225 176.786 176.870 0.234 0.000 1.014 112 L CA -0.920 54.020 54.840 0.167 0.000 0.820 112 L CB 2.030 44.204 42.059 0.192 0.000 1.352 112 L HN -0.011 nan 8.230 nan 0.000 0.421 113 S N -1.218 114.533 115.700 0.085 0.000 2.715 113 S HA 0.381 4.864 4.470 0.022 0.000 0.307 113 S C 0.454 174.980 174.600 -0.125 0.000 1.119 113 S CA -0.782 57.477 58.200 0.098 0.000 0.937 113 S CB 1.762 65.017 63.200 0.091 0.000 1.150 113 S HN 0.693 nan 8.310 nan 0.000 0.521 114 E N 0.490 120.657 120.200 -0.054 0.000 2.209 114 E HA -0.175 4.188 4.350 0.022 0.000 0.196 114 E C 1.233 177.776 176.600 -0.095 0.000 0.993 114 E CA 1.200 57.547 56.400 -0.090 0.000 0.819 114 E CB -0.260 29.550 29.700 0.182 0.000 0.745 114 E HN 0.526 nan 8.360 nan 0.000 0.477 115 K N 0.754 121.136 120.400 -0.031 0.000 2.360 115 K HA -0.107 4.226 4.320 0.022 0.000 0.201 115 K C 1.173 177.737 176.600 -0.060 0.000 1.046 115 K CA 0.957 57.231 56.287 -0.022 0.000 0.945 115 K CB 0.131 32.632 32.500 0.002 0.000 0.750 115 K HN 0.085 nan 8.250 nan 0.000 0.464 116 D N -0.587 119.754 120.400 -0.099 0.000 2.350 116 D HA 0.025 4.678 4.640 0.022 0.000 0.213 116 D C 0.362 176.633 176.300 -0.048 0.000 1.031 116 D CA 0.320 54.277 54.000 -0.071 0.000 0.861 116 D CB 0.232 40.999 40.800 -0.054 0.000 0.926 116 D HN 0.079 nan 8.370 nan 0.000 0.520 117 M N 1.010 120.451 119.600 -0.264 0.000 2.202 117 M HA 0.141 4.633 4.480 0.022 0.000 0.316 117 M C 0.718 176.829 176.300 -0.315 0.000 1.138 117 M CA -0.038 54.991 55.300 -0.452 0.000 1.151 117 M CB 0.779 32.474 32.600 -1.508 0.000 1.422 117 M HN -0.219 nan 8.290 nan 0.000 0.471 118 E N 1.119 121.106 120.200 -0.356 0.000 2.277 118 E HA 0.215 4.578 4.350 0.022 0.000 0.274 118 E C 0.329 176.912 176.600 -0.029 0.000 1.022 118 E CA -0.249 55.963 56.400 -0.314 0.000 0.853 118 E CB 0.948 30.151 29.700 -0.829 0.000 1.086 118 E HN 0.440 nan 8.360 nan 0.000 0.397 119 K N 0.281 120.709 120.400 0.047 0.000 2.366 119 K HA 0.018 4.351 4.320 0.022 0.000 0.198 119 K C 0.844 177.604 176.600 0.268 0.000 1.044 119 K CA 0.409 56.829 56.287 0.221 0.000 0.973 119 K CB 0.331 32.904 32.500 0.122 0.000 0.767 119 K HN 0.189 nan 8.250 nan 0.000 0.475 120 S N -0.468 115.296 115.700 0.107 0.000 2.541 120 S HA 0.158 4.641 4.470 0.022 0.000 0.280 120 S C 0.511 175.150 174.600 0.066 0.000 1.112 120 S CA -0.816 57.442 58.200 0.097 0.000 0.925 120 S CB 2.026 65.264 63.200 0.064 0.000 1.067 120 S HN -0.074 nan 8.310 nan 0.000 0.479 121 V N 5.687 125.659 119.914 0.097 0.000 2.594 121 V HA -0.062 4.071 4.120 0.022 0.000 0.253 121 V C 1.892 178.138 176.094 0.252 0.000 1.069 121 V CA 2.002 64.432 62.300 0.217 0.000 1.082 121 V CB -0.771 31.061 31.823 0.014 0.000 0.680 121 V HN 0.867 nan 8.190 nan 0.000 0.469 122 L N -0.243 121.013 121.223 0.055 0.000 2.127 122 L HA -0.176 4.177 4.340 0.022 0.000 0.211 122 L C 2.153 179.142 176.870 0.199 0.000 1.089 122 L CA 1.772 56.706 54.840 0.157 0.000 0.757 122 L CB -0.753 41.331 42.059 0.043 0.000 0.899 122 L HN 0.354 nan 8.230 nan 0.000 0.434 123 D N -1.062 119.352 120.400 0.023 0.000 2.348 123 D HA -0.132 4.521 4.640 0.022 0.000 0.216 123 D C 1.803 177.998 176.300 -0.174 0.000 0.970 123 D CA 1.022 54.971 54.000 -0.085 0.000 0.889 123 D CB 0.065 40.748 40.800 -0.195 0.000 0.912 123 D HN 0.397 nan 8.370 nan 0.000 0.524 124 Y N 0.716 120.957 120.300 -0.098 0.000 2.490 124 Y HA 0.190 4.754 4.550 0.022 0.000 0.285 124 Y C 1.852 177.671 175.900 -0.134 0.000 1.117 124 Y CA 0.163 58.016 58.100 -0.412 0.000 1.262 124 Y CB 0.070 38.215 38.460 -0.525 0.000 1.043 124 Y HN -0.144 nan 8.280 nan 0.000 0.553 125 A N 1.039 123.913 122.820 0.090 0.000 3.117 125 A HA 0.366 4.699 4.320 0.022 0.000 0.255 125 A C 0.365 177.964 177.584 0.026 0.000 1.583 125 A CA 0.303 52.303 52.037 -0.061 0.000 1.234 125 A CB -1.421 17.401 19.000 -0.297 0.000 1.076 125 A HN 0.255 nan 8.150 nan 0.000 0.653 126 T N -4.735 109.892 114.554 0.121 0.000 2.883 126 T HA 0.574 4.937 4.350 0.022 0.000 0.296 126 T C -2.537 172.246 174.700 0.139 0.000 1.117 126 T CA -1.720 60.455 62.100 0.124 0.000 1.006 126 T CB 1.704 70.659 68.868 0.146 0.000 1.191 126 T HN -0.103 nan 8.240 nan 0.000 0.508 127 P HA -0.099 nan 4.420 nan 0.000 0.217 127 P C 1.468 178.793 177.300 0.042 0.000 1.148 127 P CA 1.070 64.201 63.100 0.052 0.000 0.828 127 P CB 0.091 31.804 31.700 0.023 0.000 0.783 128 K N -1.202 119.224 120.400 0.043 0.000 2.113 128 K HA -0.177 4.156 4.320 0.022 0.000 0.208 128 K C 0.756 177.236 176.600 -0.201 0.000 1.047 128 K CA 1.504 57.742 56.287 -0.080 0.000 0.928 128 K CB -0.407 32.054 32.500 -0.064 0.000 0.716 128 K HN 0.179 nan 8.250 nan 0.000 0.446 129 W N 1.916 123.228 121.300 0.019 0.000 3.223 129 W HA 0.255 4.928 4.660 0.022 0.000 0.389 129 W C -0.315 176.226 176.519 0.037 0.000 1.118 129 W CA -0.685 56.690 57.345 0.049 0.000 1.902 129 W CB 0.235 29.760 29.460 0.109 0.000 1.094 129 W HN -0.102 nan 8.180 nan 0.000 0.666 130 K N 0.986 121.473 120.400 0.146 0.000 2.440 130 K HA 0.127 4.460 4.320 0.022 0.000 0.275 130 K C 1.393 178.046 176.600 0.089 0.000 1.082 130 K CA 1.418 57.761 56.287 0.092 0.000 1.135 130 K CB -0.151 32.372 32.500 0.039 0.000 0.864 130 K HN 0.321 nan 8.250 nan 0.000 0.479 131 G N 3.780 112.638 108.800 0.098 0.000 2.166 131 G HA2 -0.320 3.653 3.960 0.022 0.000 0.260 131 G HA3 -0.320 3.653 3.960 0.022 0.000 0.260 131 G C 0.364 175.340 174.900 0.128 0.000 0.986 131 G CA 0.955 46.107 45.100 0.086 0.000 0.683 131 G HN 0.742 nan 8.290 nan 0.000 0.527 132 K N -1.278 119.245 120.400 0.206 0.000 2.438 132 K HA 0.467 4.800 4.320 0.022 0.000 0.206 132 K C 0.012 176.849 176.600 0.395 0.000 1.081 132 K CA -0.258 56.196 56.287 0.278 0.000 1.053 132 K CB 1.187 33.840 32.500 0.254 0.000 0.908 132 K HN 0.355 nan 8.250 nan 0.000 0.556 133 I N 0.686 121.450 120.570 0.323 0.000 2.439 133 I HA 0.376 4.559 4.170 0.022 0.000 0.285 133 I C -0.444 175.802 176.117 0.216 0.000 1.021 133 I CA -0.674 60.756 61.300 0.217 0.000 1.091 133 I CB 1.333 39.394 38.000 0.101 0.000 1.242 133 I HN 0.044 nan 8.210 nan 0.000 0.439 134 G N 6.790 115.720 108.800 0.216 0.000 2.415 134 G HA2 0.465 4.438 3.960 0.022 0.000 0.269 134 G HA3 0.465 4.438 3.960 0.022 0.000 0.269 134 G C -1.361 173.698 174.900 0.266 0.000 1.209 134 G CA -0.171 45.119 45.100 0.316 0.000 0.835 134 G HN 0.713 nan 8.290 nan 0.000 0.534 135 Y N -1.016 119.314 120.300 0.050 0.000 2.615 135 Y HA 0.693 5.255 4.550 0.021 0.000 0.341 135 Y C -1.060 174.764 175.900 -0.128 0.000 1.089 135 Y CA -1.893 56.186 58.100 -0.035 0.000 1.049 135 Y CB 1.584 39.997 38.460 -0.079 0.000 1.296 135 Y HN 0.375 nan 8.280 nan 0.000 0.470 136 V N 2.410 122.174 119.914 -0.251 0.000 2.327 136 V HA 0.195 4.328 4.120 0.022 0.000 0.272 136 V C 0.677 176.382 176.094 -0.648 0.000 1.019 136 V CA 0.071 62.147 62.300 -0.374 0.000 0.814 136 V CB 0.425 32.156 31.823 -0.154 0.000 1.040 136 V HN 1.021 nan 8.190 nan 0.000 0.440 137 S N 1.824 117.061 115.700 -0.772 0.000 2.474 137 S HA -0.141 4.342 4.470 0.022 0.000 0.235 137 S C 1.622 176.018 174.600 -0.339 0.000 0.997 137 S CA 1.344 59.004 58.200 -0.899 0.000 0.949 137 S CB -0.284 62.682 63.200 -0.391 0.000 0.766 137 S HN 0.874 nan 8.310 nan 0.000 0.517 138 T N -0.641 113.789 114.554 -0.207 0.000 3.086 138 T HA 0.243 4.606 4.350 0.022 0.000 0.250 138 T C 0.728 175.435 174.700 0.012 0.000 1.074 138 T CA 0.189 62.255 62.100 -0.058 0.000 0.988 138 T CB -0.206 68.626 68.868 -0.060 0.000 0.988 138 T HN 0.399 nan 8.240 nan 0.000 0.530 139 S N 0.433 116.152 115.700 0.032 0.000 2.564 139 S HA 0.478 4.961 4.470 0.022 0.000 0.278 139 S C 1.798 176.501 174.600 0.172 0.000 1.333 139 S CA -0.088 58.179 58.200 0.113 0.000 1.048 139 S CB 0.839 64.122 63.200 0.138 0.000 0.900 139 S HN 0.368 nan 8.310 nan 0.000 0.505 140 G N 2.824 111.696 108.800 0.120 0.000 2.418 140 G HA2 -0.065 3.908 3.960 0.022 0.000 0.217 140 G HA3 -0.065 3.908 3.960 0.022 0.000 0.217 140 G C 1.526 176.493 174.900 0.113 0.000 1.158 140 G CA 0.749 45.902 45.100 0.088 0.000 0.771 140 G HN 1.104 nan 8.290 nan 0.000 0.545 141 A N -0.045 122.862 122.820 0.145 0.000 2.014 141 A HA 0.219 4.552 4.320 0.022 0.000 0.218 141 A C 2.077 179.753 177.584 0.153 0.000 1.163 141 A CA 1.153 53.266 52.037 0.127 0.000 0.652 141 A CB -0.424 18.663 19.000 0.146 0.000 0.808 141 A HN 0.374 nan 8.150 nan 0.000 0.449 142 F N 0.184 120.190 119.950 0.093 0.000 2.102 142 F HA -0.171 4.368 4.527 0.021 0.000 0.298 142 F C 1.820 177.695 175.800 0.125 0.000 1.105 142 F CA 1.805 59.885 58.000 0.134 0.000 1.239 142 F CB -0.190 38.898 39.000 0.147 0.000 0.991 142 F HN 0.220 nan 8.300 nan 0.000 0.474 143 L N 0.740 122.110 121.223 0.245 0.000 2.046 143 L HA -0.187 4.166 4.340 0.022 0.000 0.208 143 L C 2.298 179.172 176.870 0.007 0.000 1.077 143 L CA 1.824 56.736 54.840 0.121 0.000 0.747 143 L CB -0.928 41.213 42.059 0.136 0.000 0.896 143 L HN 0.109 nan 8.230 nan 0.000 0.432 144 E N -0.679 119.528 120.200 0.011 0.000 2.110 144 E HA -0.285 4.078 4.350 0.022 0.000 0.193 144 E C 2.096 178.652 176.600 -0.074 0.000 0.988 144 E CA 1.243 57.634 56.400 -0.016 0.000 0.804 144 E CB -0.156 29.545 29.700 0.001 0.000 0.745 144 E HN 0.576 nan 8.360 nan 0.000 0.458 145 Q N 0.913 120.636 119.800 -0.129 0.000 2.084 145 Q HA -0.113 4.240 4.340 0.022 0.000 0.202 145 Q C 2.133 177.954 176.000 -0.299 0.000 0.978 145 Q CA 1.328 56.989 55.803 -0.238 0.000 0.844 145 Q CB -0.240 28.319 28.738 -0.299 0.000 0.898 145 Q HN 0.090 nan 8.270 nan 0.000 0.426 146 V N -0.579 119.173 119.914 -0.269 0.000 2.295 146 V HA -0.234 3.899 4.120 0.022 0.000 0.246 146 V C 2.294 178.331 176.094 -0.096 0.000 1.049 146 V CA 1.578 63.772 62.300 -0.177 0.000 1.024 146 V CB -0.658 31.106 31.823 -0.098 0.000 0.648 146 V HN 0.269 nan 8.190 nan 0.000 0.447 147 V N 0.525 120.409 119.914 -0.051 0.000 2.287 147 V HA -0.310 3.823 4.120 0.022 0.000 0.248 147 V C 2.738 178.817 176.094 -0.024 0.000 1.053 147 V CA 2.234 64.534 62.300 -0.000 0.000 1.027 147 V CB -1.265 30.569 31.823 0.019 0.000 0.646 147 V HN 0.568 nan 8.190 nan 0.000 0.447 148 A N -0.472 122.309 122.820 -0.066 0.000 1.902 148 A HA -0.156 4.177 4.320 0.022 0.000 0.217 148 A C 2.240 179.762 177.584 -0.105 0.000 1.181 148 A CA 1.817 53.809 52.037 -0.075 0.000 0.623 148 A CB -0.541 18.403 19.000 -0.093 0.000 0.818 148 A HN 0.500 nan 8.150 nan 0.000 0.443 149 L N -0.720 120.401 121.223 -0.171 0.000 2.017 149 L HA -0.184 4.169 4.340 0.022 0.000 0.208 149 L C 2.974 179.792 176.870 -0.086 0.000 1.073 149 L CA 1.604 56.331 54.840 -0.188 0.000 0.745 149 L CB -0.443 41.432 42.059 -0.307 0.000 0.894 149 L HN 0.527 nan 8.230 nan 0.000 0.432 150 S N -0.118 115.560 115.700 -0.035 0.000 2.359 150 S HA -0.227 4.256 4.470 0.022 0.000 0.224 150 S C 2.016 176.630 174.600 0.024 0.000 1.035 150 S CA 1.521 59.742 58.200 0.036 0.000 1.018 150 S CB -0.046 63.230 63.200 0.127 0.000 0.876 150 S HN 0.320 nan 8.310 nan 0.000 0.448 151 K N -0.127 120.279 120.400 0.009 0.000 2.148 151 K HA 0.055 4.388 4.320 0.022 0.000 0.204 151 K C 2.213 178.807 176.600 -0.010 0.000 1.050 151 K CA 1.465 57.754 56.287 0.003 0.000 0.942 151 K CB -0.163 32.340 32.500 0.005 0.000 0.724 151 K HN 0.464 nan 8.250 nan 0.000 0.446 152 M N -0.146 119.438 119.600 -0.027 0.000 2.447 152 M HA -0.020 4.473 4.480 0.022 0.000 0.266 152 M C 1.425 177.707 176.300 -0.029 0.000 1.120 152 M CA 1.084 56.365 55.300 -0.031 0.000 1.166 152 M CB 0.407 32.977 32.600 -0.050 0.000 1.349 152 M HN -0.137 nan 8.290 nan 0.000 0.463 153 K N -0.052 120.326 120.400 -0.036 0.000 2.380 153 K HA 0.370 4.703 4.320 0.022 0.000 0.198 153 K C 0.558 177.153 176.600 -0.009 0.000 1.070 153 K CA 0.599 56.868 56.287 -0.029 0.000 1.040 153 K CB 1.074 33.544 32.500 -0.050 0.000 0.903 153 K HN 0.381 nan 8.250 nan 0.000 0.549 154 G N 1.916 110.717 108.800 0.002 0.000 2.663 154 G HA2 -0.186 3.787 3.960 0.022 0.000 0.686 154 G HA3 -0.186 3.787 3.960 0.022 0.000 0.686 154 G C -0.234 174.692 174.900 0.042 0.000 1.288 154 G CA -0.244 44.870 45.100 0.024 0.000 0.836 154 G HN -0.018 nan 8.290 nan 0.000 0.584 155 D N 0.110 120.554 120.400 0.073 0.000 2.178 155 D HA -0.041 4.611 4.640 0.022 0.000 0.202 155 D C 2.426 178.762 176.300 0.060 0.000 0.974 155 D CA 1.455 55.511 54.000 0.093 0.000 0.841 155 D CB 0.008 40.894 40.800 0.143 0.000 0.953 155 D HN 0.589 nan 8.370 nan 0.000 0.478 156 K N 0.331 120.761 120.400 0.050 0.000 2.057 156 K HA -0.064 4.269 4.320 0.022 0.000 0.207 156 K C 2.192 178.821 176.600 0.048 0.000 1.049 156 K CA 0.627 56.940 56.287 0.044 0.000 0.931 156 K CB -0.117 32.404 32.500 0.035 0.000 0.714 156 K HN -0.015 nan 8.250 nan 0.000 0.440 157 V N 1.559 121.497 119.914 0.040 0.000 2.295 157 V HA -0.276 3.857 4.120 0.022 0.000 0.246 157 V C 2.399 178.535 176.094 0.070 0.000 1.049 157 V CA 2.104 64.429 62.300 0.042 0.000 1.024 157 V CB -0.737 31.091 31.823 0.007 0.000 0.648 157 V HN 0.378 nan 8.190 nan 0.000 0.447 158 A N -0.312 122.537 122.820 0.048 0.000 1.908 158 A HA -0.218 4.115 4.320 0.022 0.000 0.218 158 A C 2.172 179.843 177.584 0.146 0.000 1.181 158 A CA 2.201 54.282 52.037 0.074 0.000 0.627 158 A CB -0.616 18.399 19.000 0.026 0.000 0.818 158 A HN 0.440 nan 8.150 nan 0.000 0.445 159 L N 0.436 121.714 121.223 0.091 0.000 2.017 159 L HA -0.155 4.198 4.340 0.022 0.000 0.208 159 L C 1.863 178.786 176.870 0.087 0.000 1.073 159 L CA 2.254 57.139 54.840 0.075 0.000 0.745 159 L CB -0.857 41.229 42.059 0.044 0.000 0.894 159 L HN 0.340 nan 8.230 nan 0.000 0.432 160 N N -1.193 117.563 118.700 0.094 0.000 2.166 160 N HA -0.246 4.507 4.740 0.022 0.000 0.186 160 N C 1.519 177.103 175.510 0.123 0.000 1.019 160 N CA 1.455 54.556 53.050 0.085 0.000 0.856 160 N CB -0.662 37.870 38.487 0.075 0.000 0.993 160 N HN 0.561 nan 8.380 nan 0.000 0.426 161 W N 1.993 123.277 121.300 -0.028 0.000 2.333 161 W HA -0.076 4.597 4.660 0.021 0.000 0.316 161 W C 1.998 178.486 176.519 -0.052 0.000 1.215 161 W CA 1.198 58.519 57.345 -0.040 0.000 1.278 161 W CB -0.648 28.781 29.460 -0.051 0.000 1.154 161 W HN -0.015 nan 8.180 nan 0.000 0.486 162 L N 0.511 121.764 121.223 0.051 0.000 2.042 162 L HA -0.259 4.094 4.340 0.022 0.000 0.210 162 L C 2.556 179.320 176.870 -0.176 0.000 1.076 162 L CA 1.805 56.567 54.840 -0.130 0.000 0.749 162 L CB -0.918 41.175 42.059 0.056 0.000 0.893 162 L HN -0.060 nan 8.230 nan 0.000 0.432 163 K N -0.107 120.244 120.400 -0.081 0.000 2.097 163 K HA -0.122 4.211 4.320 0.022 0.000 0.206 163 K C 2.158 178.685 176.600 -0.122 0.000 1.049 163 K CA 1.283 57.524 56.287 -0.076 0.000 0.933 163 K CB -0.503 31.981 32.500 -0.025 0.000 0.717 163 K HN 0.420 nan 8.250 nan 0.000 0.442 164 G N 1.481 110.194 108.800 -0.144 0.000 2.422 164 G HA2 -0.221 3.752 3.960 0.022 0.000 0.218 164 G HA3 -0.221 3.752 3.960 0.022 0.000 0.218 164 G C 1.495 176.237 174.900 -0.264 0.000 1.146 164 G CA 0.543 45.550 45.100 -0.155 0.000 0.769 164 G HN 0.089 nan 8.290 nan 0.000 0.547 165 L N 0.149 121.076 121.223 -0.494 0.000 2.027 165 L HA -0.025 4.328 4.340 0.022 0.000 0.206 165 L C 2.804 179.377 176.870 -0.494 0.000 1.074 165 L CA 1.573 55.979 54.840 -0.723 0.000 0.745 165 L CB -0.358 40.923 42.059 -1.297 0.000 0.898 165 L HN 0.240 nan 8.230 nan 0.000 0.433 166 K N 0.022 120.229 120.400 -0.321 0.000 2.074 166 K HA -0.219 4.114 4.320 0.022 0.000 0.209 166 K C 1.940 178.505 176.600 -0.058 0.000 1.048 166 K CA 1.519 57.741 56.287 -0.108 0.000 0.926 166 K CB 0.109 32.569 32.500 -0.066 0.000 0.713 166 K HN 0.235 nan 8.250 nan 0.000 0.444 167 E N 0.112 120.266 120.200 -0.077 0.000 2.122 167 E HA -0.051 4.312 4.350 0.022 0.000 0.190 167 E C 1.413 178.001 176.600 -0.019 0.000 0.977 167 E CA 0.781 57.159 56.400 -0.037 0.000 0.820 167 E CB 0.044 29.724 29.700 -0.033 0.000 0.770 167 E HN 0.429 nan 8.360 nan 0.000 0.462 168 N N -0.022 118.658 118.700 -0.033 0.000 2.273 168 N HA 0.055 4.808 4.740 0.022 0.000 0.192 168 N C 0.806 176.347 175.510 0.052 0.000 1.132 168 N CA 0.305 53.365 53.050 0.017 0.000 0.887 168 N CB 0.982 39.492 38.487 0.038 0.000 1.048 168 N HN -0.032 nan 8.380 nan 0.000 0.490 169 G N 0.709 109.524 108.800 0.025 0.000 2.477 169 G HA2 0.330 4.303 3.960 0.022 0.000 0.304 169 G HA3 0.330 4.303 3.960 0.022 0.000 0.304 169 G C -0.240 174.807 174.900 0.246 0.000 1.175 169 G CA -0.336 44.865 45.100 0.168 0.000 0.907 169 G HN -0.100 nan 8.290 nan 0.000 0.509 170 K N 0.886 121.385 120.400 0.165 0.000 2.263 170 K HA 0.230 4.563 4.320 0.022 0.000 0.272 170 K C -0.882 175.401 176.600 -0.528 0.000 1.033 170 K CA -0.714 55.485 56.287 -0.147 0.000 0.884 170 K CB 2.186 34.591 32.500 -0.158 0.000 1.107 170 K HN 0.275 nan 8.250 nan 0.000 0.460 171 L N 4.137 124.936 121.223 -0.707 0.000 2.319 171 L HA 0.256 4.609 4.340 0.022 0.000 0.280 171 L C -1.266 175.058 176.870 -0.910 0.000 1.099 171 L CA 0.116 54.352 54.840 -1.007 0.000 0.828 171 L CB 0.041 41.672 42.059 -0.714 0.000 1.150 171 L HN 0.366 nan 8.230 nan 0.000 0.442 172 Y N 3.195 123.221 120.300 -0.457 0.000 2.509 172 Y HA 0.590 5.153 4.550 0.021 0.000 0.341 172 Y C 0.952 176.693 175.900 -0.265 0.000 1.038 172 Y CA -0.241 57.688 58.100 -0.284 0.000 1.089 172 Y CB 1.916 40.239 38.460 -0.227 0.000 1.241 172 Y HN 0.678 nan 8.280 nan 0.000 0.468 173 A N 1.682 124.491 122.820 -0.018 0.000 1.970 173 A HA 0.107 4.440 4.320 0.022 0.000 0.216 173 A C 0.267 177.819 177.584 -0.054 0.000 1.170 173 A CA 1.045 53.045 52.037 -0.062 0.000 0.645 173 A CB -0.131 18.847 19.000 -0.037 0.000 0.816 173 A HN 0.699 nan 8.150 nan 0.000 0.447 174 K N -1.763 118.613 120.400 -0.041 0.000 2.508 174 K HA 0.313 4.646 4.320 0.022 0.000 0.260 174 K C -0.331 176.182 176.600 -0.145 0.000 0.949 174 K CA -0.819 55.435 56.287 -0.055 0.000 0.834 174 K CB 1.050 33.545 32.500 -0.008 0.000 1.365 174 K HN -0.079 nan 8.250 nan 0.000 0.437 175 N N 0.840 119.402 118.700 -0.229 0.000 2.061 175 N HA -0.198 4.555 4.740 0.022 0.000 0.193 175 N C 1.543 176.665 175.510 -0.646 0.000 1.030 175 N CA 2.246 54.965 53.050 -0.551 0.000 0.856 175 N CB -0.361 37.516 38.487 -1.017 0.000 1.023 175 N HN 0.668 nan 8.380 nan 0.000 0.424 176 S N 0.370 115.792 115.700 -0.463 0.000 2.383 176 S HA -0.080 4.403 4.470 0.022 0.000 0.229 176 S C 2.249 176.732 174.600 -0.195 0.000 1.030 176 S CA 1.199 59.264 58.200 -0.226 0.000 1.002 176 S CB -0.815 62.407 63.200 0.037 0.000 0.829 176 S HN 0.070 nan 8.310 nan 0.000 0.467 177 V N 2.511 122.318 119.914 -0.177 0.000 2.427 177 V HA -0.082 4.051 4.120 0.022 0.000 0.248 177 V C 3.107 178.961 176.094 -0.400 0.000 1.051 177 V CA 1.523 63.713 62.300 -0.184 0.000 1.048 177 V CB -1.485 30.295 31.823 -0.072 0.000 0.666 177 V HN 0.662 nan 8.190 nan 0.000 0.456 178 A N 0.066 122.598 122.820 -0.479 0.000 1.877 178 A HA -0.208 4.125 4.320 0.022 0.000 0.216 178 A C 2.168 179.455 177.584 -0.496 0.000 1.186 178 A CA 2.126 53.730 52.037 -0.722 0.000 0.620 178 A CB -0.638 18.121 19.000 -0.403 0.000 0.822 178 A HN 0.445 nan 8.150 nan 0.000 0.443 179 L N -0.478 120.541 121.223 -0.340 0.000 2.012 179 L HA -0.200 4.153 4.340 0.022 0.000 0.210 179 L C 2.394 179.158 176.870 -0.177 0.000 1.073 179 L CA 2.810 57.524 54.840 -0.210 0.000 0.748 179 L CB -0.914 41.050 42.059 -0.157 0.000 0.891 179 L HN 0.445 nan 8.230 nan 0.000 0.431 180 Q N -0.261 119.426 119.800 -0.188 0.000 2.170 180 Q HA -0.083 4.270 4.340 0.022 0.000 0.203 180 Q C 2.098 178.005 176.000 -0.155 0.000 0.976 180 Q CA 1.800 57.519 55.803 -0.139 0.000 0.858 180 Q CB -0.447 28.225 28.738 -0.111 0.000 0.907 180 Q HN 0.641 nan 8.270 nan 0.000 0.433 181 A N -0.965 121.692 122.820 -0.271 0.000 1.930 181 A HA -0.076 4.257 4.320 0.022 0.000 0.217 181 A C 2.200 179.704 177.584 -0.133 0.000 1.175 181 A CA 1.409 53.299 52.037 -0.244 0.000 0.627 181 A CB -0.537 18.125 19.000 -0.564 0.000 0.815 181 A HN 0.247 nan 8.150 nan 0.000 0.443 182 V N 0.086 119.913 119.914 -0.145 0.000 2.307 182 V HA -0.176 3.957 4.120 0.022 0.000 0.245 182 V C 2.545 178.626 176.094 -0.023 0.000 1.045 182 V CA 1.953 64.221 62.300 -0.054 0.000 1.024 182 V CB -0.661 31.132 31.823 -0.051 0.000 0.651 182 V HN 0.484 nan 8.190 nan 0.000 0.449 183 E N 0.636 120.813 120.200 -0.037 0.000 2.085 183 E HA -0.204 4.159 4.350 0.022 0.000 0.194 183 E C 1.919 178.513 176.600 -0.010 0.000 0.994 183 E CA 1.451 57.841 56.400 -0.016 0.000 0.801 183 E CB -0.520 29.162 29.700 -0.030 0.000 0.743 183 E HN 0.721 nan 8.360 nan 0.000 0.453 184 N N -0.522 118.164 118.700 -0.023 0.000 2.515 184 N HA -0.015 4.738 4.740 0.022 0.000 0.185 184 N C 0.921 176.434 175.510 0.005 0.000 1.109 184 N CA 0.401 53.444 53.050 -0.011 0.000 0.903 184 N CB 0.342 38.819 38.487 -0.017 0.000 0.969 184 N HN 0.209 nan 8.380 nan 0.000 0.450 185 G N 1.212 110.018 108.800 0.011 0.000 2.136 185 G HA2 -0.293 3.680 3.960 0.022 0.000 0.242 185 G HA3 -0.293 3.680 3.960 0.022 0.000 0.242 185 G C 0.551 175.473 174.900 0.037 0.000 0.989 185 G CA 0.282 45.398 45.100 0.027 0.000 0.682 185 G HN 0.441 nan 8.290 nan 0.000 0.522 186 E N -0.978 119.246 120.200 0.039 0.000 2.216 186 E HA 0.282 4.645 4.350 0.022 0.000 0.192 186 E C 1.100 177.762 176.600 0.105 0.000 0.988 186 E CA 1.177 57.618 56.400 0.069 0.000 0.834 186 E CB 0.372 30.125 29.700 0.088 0.000 0.772 186 E HN 1.068 nan 8.360 nan 0.000 0.479 187 V N -3.283 116.691 119.914 0.100 0.000 2.932 187 V HA 0.264 4.397 4.120 0.022 0.000 0.307 187 V C -2.696 173.472 176.094 0.123 0.000 1.147 187 V CA -1.974 60.408 62.300 0.136 0.000 0.951 187 V CB 2.082 34.028 31.823 0.204 0.000 1.031 187 V HN -0.220 nan 8.190 nan 0.000 0.426 188 P HA 0.315 nan 4.420 nan 0.000 0.225 188 P C 0.311 177.750 177.300 0.230 0.000 1.156 188 P CA 1.577 64.793 63.100 0.194 0.000 0.787 188 P CB 0.363 32.199 31.700 0.226 0.000 0.802 189 A N -1.583 121.363 122.820 0.209 0.000 2.612 189 A HA 0.767 5.100 4.320 0.022 0.000 0.293 189 A C -1.674 175.924 177.584 0.023 0.000 1.075 189 A CA -0.166 51.944 52.037 0.122 0.000 0.680 189 A CB 1.178 20.251 19.000 0.121 0.000 1.279 189 A HN 0.075 nan 8.150 nan 0.000 0.411 190 A N 0.338 123.118 122.820 -0.067 0.000 2.606 190 A HA 0.743 5.076 4.320 0.022 0.000 0.293 190 A C -1.559 175.948 177.584 -0.128 0.000 1.082 190 A CA -0.507 51.486 52.037 -0.073 0.000 0.685 190 A CB 0.911 19.866 19.000 -0.076 0.000 1.284 190 A HN 1.090 nan 8.150 nan 0.000 0.408 191 L N 2.568 123.753 121.223 -0.064 0.000 2.262 191 L HA 0.650 5.003 4.340 0.022 0.000 0.288 191 L C -0.037 176.836 176.870 0.005 0.000 1.035 191 L CA -0.214 54.607 54.840 -0.031 0.000 0.820 191 L CB 0.244 42.359 42.059 0.094 0.000 1.204 191 L HN 0.780 nan 8.230 nan 0.000 0.424 192 I N -0.738 119.806 120.570 -0.044 0.000 3.567 192 I HA 0.619 4.802 4.170 0.022 0.000 0.302 192 I C -0.820 175.292 176.117 -0.008 0.000 1.158 192 I CA -1.180 60.079 61.300 -0.068 0.000 1.027 192 I CB 1.882 39.756 38.000 -0.210 0.000 1.363 192 I HN 0.267 nan 8.210 nan 0.000 0.480 193 N N 2.397 121.109 118.700 0.020 0.000 2.495 193 N HA 0.207 4.960 4.740 0.022 0.000 0.280 193 N C 0.581 176.069 175.510 -0.036 0.000 1.168 193 N CA -0.466 52.595 53.050 0.019 0.000 0.978 193 N CB 0.803 39.285 38.487 -0.009 0.000 1.191 193 N HN 0.777 nan 8.380 nan 0.000 0.497 194 N N 1.182 119.925 118.700 0.072 0.000 2.188 194 N HA -0.215 4.538 4.740 0.022 0.000 0.184 194 N C 1.465 177.122 175.510 0.244 0.000 1.018 194 N CA 1.560 54.745 53.050 0.225 0.000 0.858 194 N CB -0.558 38.213 38.487 0.473 0.000 0.989 194 N HN 0.727 nan 8.380 nan 0.000 0.426 195 Y N -0.410 119.988 120.300 0.164 0.000 2.274 195 Y HA -0.022 4.542 4.550 0.024 0.000 0.290 195 Y C 1.992 177.857 175.900 -0.058 0.000 1.145 195 Y CA 0.514 58.593 58.100 -0.035 0.000 1.203 195 Y CB -1.257 37.039 38.460 -0.274 0.000 0.984 195 Y HN -0.147 nan 8.280 nan 0.000 0.533 196 Y N -0.964 119.140 120.300 -0.327 0.000 2.193 196 Y HA -0.281 4.283 4.550 0.022 0.000 0.285 196 Y C 2.402 178.270 175.900 -0.053 0.000 1.166 196 Y CA 1.641 59.638 58.100 -0.173 0.000 1.181 196 Y CB -0.869 37.441 38.460 -0.250 0.000 0.976 196 Y HN 0.376 nan 8.280 nan 0.000 0.520 197 W N -0.774 120.522 121.300 -0.007 0.000 2.441 197 W HA -0.184 4.488 4.660 0.021 0.000 0.302 197 W C 1.797 178.253 176.519 -0.104 0.000 1.191 197 W CA 1.359 58.637 57.345 -0.112 0.000 1.327 197 W CB -0.798 28.515 29.460 -0.246 0.000 1.128 197 W HN 0.060 nan 8.180 nan 0.000 0.522 198 Y N 0.937 121.325 120.300 0.147 0.000 2.181 198 Y HA -0.256 4.308 4.550 0.022 0.000 0.288 198 Y C 2.256 178.077 175.900 -0.132 0.000 1.146 198 Y CA 2.247 60.340 58.100 -0.012 0.000 1.164 198 Y CB -1.179 37.302 38.460 0.035 0.000 0.982 198 Y HN -0.007 nan 8.280 nan 0.000 0.515 199 N N -0.240 118.446 118.700 -0.024 0.000 2.120 199 N HA -0.175 4.578 4.740 0.022 0.000 0.188 199 N C 1.663 177.151 175.510 -0.036 0.000 1.024 199 N CA 1.033 54.091 53.050 0.014 0.000 0.852 199 N CB -0.398 38.059 38.487 -0.050 0.000 1.003 199 N HN 0.173 nan 8.380 nan 0.000 0.424 200 L N 0.635 121.761 121.223 -0.161 0.000 2.046 200 L HA -0.004 4.349 4.340 0.022 0.000 0.208 200 L C 1.975 178.657 176.870 -0.313 0.000 1.077 200 L CA 1.475 56.183 54.840 -0.220 0.000 0.747 200 L CB -0.800 41.102 42.059 -0.261 0.000 0.896 200 L HN 0.153 nan 8.230 nan 0.000 0.432 201 A N -0.687 121.797 122.820 -0.560 0.000 1.972 201 A HA -0.259 4.074 4.320 0.022 0.000 0.219 201 A C 2.445 179.894 177.584 -0.225 0.000 1.169 201 A CA 1.906 53.606 52.037 -0.561 0.000 0.635 201 A CB -0.619 17.758 19.000 -1.038 0.000 0.810 201 A HN 0.519 nan 8.150 nan 0.000 0.446 202 K N -0.535 119.819 120.400 -0.077 0.000 2.057 202 K HA -0.168 4.165 4.320 0.022 0.000 0.207 202 K C 1.691 178.272 176.600 -0.032 0.000 1.049 202 K CA 1.517 57.805 56.287 0.002 0.000 0.931 202 K CB -0.096 32.485 32.500 0.134 0.000 0.714 202 K HN 0.348 nan 8.250 nan 0.000 0.440 203 E N 0.553 120.731 120.200 -0.036 0.000 2.152 203 E HA -0.096 4.267 4.350 0.022 0.000 0.192 203 E C 1.384 177.953 176.600 -0.051 0.000 0.983 203 E CA 1.123 57.502 56.400 -0.034 0.000 0.818 203 E CB 0.238 29.922 29.700 -0.026 0.000 0.758 203 E HN 0.351 nan 8.360 nan 0.000 0.467 204 K N -0.748 119.603 120.400 -0.082 0.000 2.380 204 K HA 0.246 4.579 4.320 0.022 0.000 0.198 204 K C 0.253 176.810 176.600 -0.072 0.000 1.070 204 K CA 0.471 56.714 56.287 -0.074 0.000 1.040 204 K CB 1.549 33.999 32.500 -0.084 0.000 0.903 204 K HN 0.101 nan 8.250 nan 0.000 0.549 205 G N 1.527 110.274 108.800 -0.088 0.000 3.295 205 G HA2 -0.212 3.761 3.960 0.022 0.000 0.686 205 G HA3 -0.212 3.761 3.960 0.022 0.000 0.686 205 G C 0.332 175.183 174.900 -0.083 0.000 0.958 205 G CA -0.131 44.928 45.100 -0.068 0.000 0.787 205 G HN -0.014 nan 8.290 nan 0.000 0.523 206 V N 2.469 122.336 119.914 -0.078 0.000 2.380 206 V HA -0.212 3.921 4.120 0.022 0.000 0.251 206 V C 2.799 178.895 176.094 0.004 0.000 1.063 206 V CA 3.139 65.407 62.300 -0.054 0.000 1.055 206 V CB -0.153 31.697 31.823 0.044 0.000 0.657 206 V HN 1.033 nan 8.190 nan 0.000 0.455 207 E N -0.223 119.989 120.200 0.020 0.000 2.333 207 E HA -0.232 4.131 4.350 0.022 0.000 0.198 207 E C 1.229 177.855 176.600 0.044 0.000 1.007 207 E CA 1.569 57.996 56.400 0.046 0.000 0.845 207 E CB -0.705 29.020 29.700 0.041 0.000 0.766 207 E HN 0.711 nan 8.360 nan 0.000 0.507 208 N N 0.530 119.238 118.700 0.012 0.000 2.280 208 N HA 0.179 4.932 4.740 0.022 0.000 0.192 208 N C 0.001 175.513 175.510 0.004 0.000 1.109 208 N CA 0.090 53.145 53.050 0.008 0.000 0.855 208 N CB 0.809 39.288 38.487 -0.012 0.000 0.974 208 N HN 0.193 nan 8.380 nan 0.000 0.482 209 L N 0.811 122.037 121.223 0.005 0.000 2.309 209 L HA 0.298 4.651 4.340 0.022 0.000 0.282 209 L C 1.391 178.312 176.870 0.085 0.000 1.036 209 L CA -0.451 54.394 54.840 0.007 0.000 0.806 209 L CB 1.954 43.983 42.059 -0.050 0.000 1.220 209 L HN -0.209 nan 8.230 nan 0.000 0.429 210 K N 0.746 121.204 120.400 0.097 0.000 2.167 210 K HA -0.015 4.318 4.320 0.022 0.000 0.203 210 K C 0.838 177.527 176.600 0.148 0.000 1.052 210 K CA 0.511 56.905 56.287 0.179 0.000 0.956 210 K CB 0.156 32.721 32.500 0.107 0.000 0.735 210 K HN 0.714 nan 8.250 nan 0.000 0.451 211 S N 1.145 116.881 115.700 0.062 0.000 2.584 211 S HA 0.350 4.833 4.470 0.022 0.000 0.273 211 S C 0.021 174.554 174.600 -0.113 0.000 1.311 211 S CA -0.850 57.334 58.200 -0.027 0.000 1.034 211 S CB 1.426 64.685 63.200 0.098 0.000 0.939 211 S HN 0.009 nan 8.310 nan 0.000 0.513 212 R N 0.716 120.817 120.500 -0.665 0.000 2.855 212 R HA 0.543 4.896 4.340 0.022 0.000 0.266 212 R C -0.987 174.670 176.300 -1.071 0.000 1.034 212 R CA -0.866 54.652 56.100 -0.969 0.000 0.944 212 R CB 1.081 30.875 30.300 -0.844 0.000 1.219 212 R HN 0.696 nan 8.270 nan 0.000 0.474 213 L N 1.311 121.900 121.223 -1.058 0.000 2.309 213 L HA 0.434 4.787 4.340 0.022 0.000 0.282 213 L C -0.721 175.941 176.870 -0.345 0.000 1.036 213 L CA -0.853 53.517 54.840 -0.782 0.000 0.806 213 L CB 0.968 42.394 42.059 -1.055 0.000 1.220 213 L HN 0.478 nan 8.230 nan 0.000 0.429 214 Y N 2.944 123.024 120.300 -0.366 0.000 2.352 214 Y HA 0.505 5.068 4.550 0.022 0.000 0.339 214 Y C -1.140 174.464 175.900 -0.493 0.000 0.992 214 Y CA -0.804 57.143 58.100 -0.255 0.000 1.100 214 Y CB 1.186 39.564 38.460 -0.136 0.000 1.192 214 Y HN 0.264 nan 8.280 nan 0.000 0.458 215 F N 6.203 125.722 119.950 -0.719 0.000 2.402 215 F HA 0.315 4.855 4.527 0.021 0.000 0.355 215 F C 0.749 176.075 175.800 -0.790 0.000 1.123 215 F CA -0.651 57.023 58.000 -0.544 0.000 1.021 215 F CB 1.488 40.296 39.000 -0.320 0.000 1.160 215 F HN 0.437 nan 8.300 nan 0.000 0.451 216 V N 5.003 124.736 119.914 -0.302 0.000 2.427 216 V HA -0.073 4.060 4.120 0.022 0.000 0.248 216 V C 1.286 177.171 176.094 -0.348 0.000 1.051 216 V CA 1.330 63.520 62.300 -0.184 0.000 1.048 216 V CB -0.465 31.342 31.823 -0.027 0.000 0.666 216 V HN 0.950 nan 8.190 nan 0.000 0.456 217 R N -0.747 119.567 120.500 -0.309 0.000 3.819 217 R HA -0.280 4.073 4.340 0.022 0.000 0.488 217 R C 0.681 176.641 176.300 -0.566 0.000 0.241 217 R CA 0.946 56.860 56.100 -0.310 0.000 1.530 217 R CB -1.728 28.474 30.300 -0.162 0.000 1.019 217 R HN 0.947 nan 8.270 nan 0.000 0.557 218 H N 0.371 119.412 119.070 -0.049 0.000 2.655 218 H HA -0.245 4.324 4.556 0.022 0.000 0.313 218 H C -0.253 175.053 175.328 -0.036 0.000 1.141 218 H CA 1.149 57.175 56.048 -0.036 0.000 1.138 218 H CB -1.750 28.000 29.762 -0.019 0.000 1.446 218 H HN 0.642 nan 8.280 nan 0.000 0.415 219 Q N -1.349 118.415 119.800 -0.061 0.000 2.450 219 Q HA -0.226 4.127 4.340 0.022 0.000 0.255 219 Q C 0.021 175.991 176.000 -0.049 0.000 1.003 219 Q CA 1.697 57.472 55.803 -0.046 0.000 1.097 219 Q CB -1.126 27.613 28.738 0.003 0.000 1.544 219 Q HN 0.881 nan 8.270 nan 0.000 0.531 220 D N -0.825 119.492 120.400 -0.138 0.000 2.423 220 D HA 0.051 4.704 4.640 0.022 0.000 0.238 220 D C -1.288 174.942 176.300 -0.116 0.000 1.142 220 D CA -1.421 52.513 54.000 -0.109 0.000 0.884 220 D CB 0.872 41.536 40.800 -0.226 0.000 1.199 220 D HN -0.141 nan 8.370 nan 0.000 0.438 221 P HA -0.019 nan 4.420 nan 0.000 0.219 221 P C 1.016 178.210 177.300 -0.177 0.000 1.146 221 P CA 1.021 64.025 63.100 -0.159 0.000 0.808 221 P CB 0.135 31.702 31.700 -0.221 0.000 0.779 222 G N -0.599 108.104 108.800 -0.161 0.000 2.848 222 G HA2 0.027 4.000 3.960 0.022 0.000 0.208 222 G HA3 0.027 4.000 3.960 0.022 0.000 0.208 222 G C 1.219 176.065 174.900 -0.089 0.000 1.152 222 G CA 0.526 45.555 45.100 -0.119 0.000 0.789 222 G HN 0.329 nan 8.290 nan 0.000 0.531 223 A N -0.070 122.682 122.820 -0.113 0.000 2.345 223 A HA 0.501 4.834 4.320 0.022 0.000 0.225 223 A C 0.835 178.365 177.584 -0.091 0.000 1.243 223 A CA -0.516 51.458 52.037 -0.105 0.000 0.875 223 A CB -0.071 18.833 19.000 -0.160 0.000 0.929 223 A HN 0.335 nan 8.150 nan 0.000 0.502 224 L N 0.960 122.134 121.223 -0.083 0.000 2.593 224 L HA 0.128 4.481 4.340 0.022 0.000 0.287 224 L C -0.369 176.463 176.870 -0.063 0.000 1.243 224 L CA 0.895 55.697 54.840 -0.064 0.000 0.890 224 L CB 0.534 42.551 42.059 -0.071 0.000 1.134 224 L HN 0.067 nan 8.230 nan 0.000 0.502 225 V N 5.457 125.329 119.914 -0.071 0.000 2.448 225 V HA 0.570 4.703 4.120 0.022 0.000 0.295 225 V C 0.099 175.991 176.094 -0.335 0.000 1.025 225 V CA -0.088 62.106 62.300 -0.176 0.000 0.859 225 V CB 1.437 33.163 31.823 -0.162 0.000 0.988 225 V HN 1.002 nan 8.190 nan 0.000 0.431 226 S N 4.442 119.915 115.700 -0.377 0.000 2.718 226 S HA 0.837 5.320 4.470 0.022 0.000 0.300 226 S C -1.224 173.012 174.600 -0.607 0.000 1.117 226 S CA -0.659 57.341 58.200 -0.333 0.000 1.002 226 S CB 1.572 64.728 63.200 -0.073 0.000 1.092 226 S HN 0.441 nan 8.310 nan 0.000 0.542 227 Y N -0.083 120.244 120.300 0.044 0.000 2.462 227 Y HA 0.642 5.206 4.550 0.022 0.000 0.346 227 Y C 0.529 176.421 175.900 -0.014 0.000 0.976 227 Y CA -0.814 57.312 58.100 0.043 0.000 1.044 227 Y CB 2.142 40.649 38.460 0.078 0.000 1.230 227 Y HN 0.807 nan 8.280 nan 0.000 0.455 228 S N 1.039 116.808 115.700 0.115 0.000 2.616 228 S HA 0.884 5.367 4.470 0.022 0.000 0.277 228 S C -0.020 174.648 174.600 0.113 0.000 1.234 228 S CA 0.210 58.404 58.200 -0.011 0.000 1.028 228 S CB 0.826 63.961 63.200 -0.108 0.000 0.988 228 S HN 1.028 nan 8.310 nan 0.000 0.522 229 G N 0.816 109.686 108.800 0.116 0.000 2.682 229 G HA2 0.757 4.730 3.960 0.022 0.000 0.303 229 G HA3 0.757 4.730 3.960 0.022 0.000 0.303 229 G C -1.522 173.665 174.900 0.479 0.000 1.341 229 G CA -0.163 45.145 45.100 0.346 0.000 0.784 229 G HN 1.173 nan 8.290 nan 0.000 0.497 230 A N -1.480 121.582 122.820 0.404 0.000 2.498 230 A HA 1.034 5.367 4.320 0.022 0.000 0.298 230 A C -0.428 177.082 177.584 -0.124 0.000 1.075 230 A CA 0.055 52.269 52.037 0.296 0.000 0.714 230 A CB 1.657 20.802 19.000 0.243 0.000 1.299 230 A HN 2.355 nan 8.150 nan 0.000 0.407 231 A N 0.419 123.139 122.820 -0.166 0.000 2.475 231 A HA 0.712 5.045 4.320 0.022 0.000 0.301 231 A C -1.002 176.591 177.584 0.016 0.000 1.059 231 A CA -0.473 51.430 52.037 -0.224 0.000 0.710 231 A CB 1.323 20.012 19.000 -0.519 0.000 1.288 231 A HN 1.324 nan 8.150 nan 0.000 0.408 232 V N 3.006 122.927 119.914 0.011 0.000 2.509 232 V HA 0.266 4.399 4.120 0.022 0.000 0.284 232 V C -0.090 176.023 176.094 0.032 0.000 1.047 232 V CA -0.704 61.620 62.300 0.040 0.000 0.952 232 V CB 1.254 33.094 31.823 0.028 0.000 0.988 232 V HN 0.705 nan 8.190 nan 0.000 0.469 233 L N 4.435 125.673 121.223 0.025 0.000 2.367 233 L HA 0.240 4.593 4.340 0.022 0.000 0.275 233 L C 1.495 178.364 176.870 -0.001 0.000 1.129 233 L CA 0.490 55.333 54.840 0.005 0.000 0.839 233 L CB 0.314 42.346 42.059 -0.045 0.000 1.133 233 L HN 0.768 nan 8.230 nan 0.000 0.453 234 K N 3.157 123.561 120.400 0.006 0.000 2.147 234 K HA -0.137 4.196 4.320 0.022 0.000 0.205 234 K C 1.653 178.251 176.600 -0.004 0.000 1.049 234 K CA 1.482 57.772 56.287 0.004 0.000 0.936 234 K CB 0.291 32.797 32.500 0.010 0.000 0.722 234 K HN 0.783 nan 8.250 nan 0.000 0.446 235 A N 0.700 123.513 122.820 -0.013 0.000 2.121 235 A HA -0.034 4.299 4.320 0.022 0.000 0.218 235 A C 1.040 178.611 177.584 -0.023 0.000 1.154 235 A CA 0.691 52.717 52.037 -0.018 0.000 0.679 235 A CB -0.363 18.621 19.000 -0.027 0.000 0.795 235 A HN 0.356 nan 8.150 nan 0.000 0.458 236 S N 0.063 115.748 115.700 -0.025 0.000 2.558 236 S HA 0.051 4.533 4.470 0.022 0.000 0.293 236 S C 1.203 175.796 174.600 -0.013 0.000 1.292 236 S CA -0.096 58.089 58.200 -0.025 0.000 1.063 236 S CB 0.412 63.600 63.200 -0.019 0.000 0.831 236 S HN 0.407 nan 8.310 nan 0.000 0.499 237 K N 3.866 124.258 120.400 -0.012 0.000 2.137 237 K HA 0.063 4.395 4.320 0.022 0.000 0.202 237 K C 0.538 177.139 176.600 0.000 0.000 1.052 237 K CA 0.722 57.006 56.287 -0.005 0.000 0.961 237 K CB -0.627 31.870 32.500 -0.005 0.000 0.741 237 K HN 0.632 nan 8.250 nan 0.000 0.452 238 N N 3.075 121.775 118.700 0.000 0.000 2.878 238 N HA -0.001 4.752 4.740 0.022 0.000 0.282 238 N C 0.915 176.436 175.510 0.019 0.000 1.284 238 N CA 0.044 53.100 53.050 0.010 0.000 1.053 238 N CB 0.519 39.011 38.487 0.008 0.000 1.382 238 N HN 0.188 nan 8.380 nan 0.000 0.529 239 Q N 1.045 120.855 119.800 0.016 0.000 2.077 239 Q HA -0.175 4.178 4.340 0.022 0.000 0.206 239 Q C 2.047 178.070 176.000 0.037 0.000 0.989 239 Q CA 1.433 57.249 55.803 0.022 0.000 0.853 239 Q CB -0.296 28.451 28.738 0.015 0.000 0.907 239 Q HN 0.544 nan 8.270 nan 0.000 0.418 240 A N 1.284 124.126 122.820 0.037 0.000 1.884 240 A HA -0.262 4.071 4.320 0.022 0.000 0.219 240 A C 1.968 179.601 177.584 0.082 0.000 1.197 240 A CA 2.043 54.109 52.037 0.050 0.000 0.637 240 A CB -0.572 18.451 19.000 0.040 0.000 0.827 240 A HN 0.465 nan 8.150 nan 0.000 0.450 241 E N -0.711 119.543 120.200 0.089 0.000 2.158 241 E HA 0.083 4.446 4.350 0.022 0.000 0.191 241 E C 2.314 179.011 176.600 0.162 0.000 0.982 241 E CA 0.608 57.099 56.400 0.152 0.000 0.823 241 E CB -0.239 29.538 29.700 0.129 0.000 0.766 241 E HN 0.614 nan 8.360 nan 0.000 0.468 242 A N 1.550 124.423 122.820 0.089 0.000 1.877 242 A HA -0.226 4.107 4.320 0.022 0.000 0.216 242 A C 2.147 179.798 177.584 0.112 0.000 1.186 242 A CA 1.227 53.310 52.037 0.077 0.000 0.620 242 A CB -0.314 18.709 19.000 0.040 0.000 0.822 242 A HN 0.100 nan 8.150 nan 0.000 0.443 243 Q N -0.433 119.420 119.800 0.088 0.000 2.119 243 Q HA -0.166 4.187 4.340 0.022 0.000 0.201 243 Q C 2.050 178.113 176.000 0.106 0.000 0.972 243 Q CA 1.640 57.488 55.803 0.075 0.000 0.847 243 Q CB -0.340 28.428 28.738 0.051 0.000 0.903 243 Q HN 0.784 nan 8.270 nan 0.000 0.433 244 K N 0.036 120.533 120.400 0.161 0.000 2.097 244 K HA -0.158 4.175 4.320 0.022 0.000 0.206 244 K C 1.939 178.720 176.600 0.302 0.000 1.049 244 K CA 0.887 57.319 56.287 0.243 0.000 0.933 244 K CB -0.136 32.542 32.500 0.297 0.000 0.717 244 K HN 0.058 nan 8.250 nan 0.000 0.442 245 F N 0.877 120.798 119.950 -0.048 0.000 2.084 245 F HA -0.168 4.362 4.527 0.005 0.000 0.296 245 F C 1.826 177.523 175.800 -0.172 0.000 1.111 245 F CA 1.162 58.852 58.000 -0.516 0.000 1.224 245 F CB -0.473 38.049 39.000 -0.796 0.000 0.991 245 F HN -0.231 nan 8.300 nan 0.000 0.471 246 V N 0.770 120.609 119.914 -0.125 0.000 2.287 246 V HA -0.337 3.796 4.120 0.022 0.000 0.248 246 V C 2.407 178.426 176.094 -0.125 0.000 1.053 246 V CA 2.322 64.523 62.300 -0.166 0.000 1.027 246 V CB -0.802 31.005 31.823 -0.027 0.000 0.646 246 V HN 0.454 nan 8.190 nan 0.000 0.447 247 D N -0.525 119.861 120.400 -0.023 0.000 2.116 247 D HA -0.261 4.391 4.640 0.022 0.000 0.193 247 D C 2.090 178.396 176.300 0.010 0.000 0.998 247 D CA 1.856 55.861 54.000 0.009 0.000 0.836 247 D CB -0.071 40.770 40.800 0.069 0.000 0.951 247 D HN 0.424 nan 8.370 nan 0.000 0.449 248 F N 1.580 121.477 119.950 -0.088 0.000 2.126 248 F HA -0.169 4.367 4.527 0.014 0.000 0.299 248 F C 2.280 177.977 175.800 -0.172 0.000 1.096 248 F CA 1.160 59.124 58.000 -0.060 0.000 1.255 248 F CB -0.467 38.590 39.000 0.095 0.000 0.997 248 F HN -0.050 nan 8.300 nan 0.000 0.479 249 L N -0.155 120.839 121.223 -0.381 0.000 2.191 249 L HA -0.177 4.176 4.340 0.022 0.000 0.212 249 L C 2.505 179.187 176.870 -0.314 0.000 1.103 249 L CA 1.085 55.652 54.840 -0.456 0.000 0.769 249 L CB -1.076 40.701 42.059 -0.470 0.000 0.908 249 L HN 0.287 nan 8.230 nan 0.000 0.438 250 A N -0.630 122.055 122.820 -0.225 0.000 2.238 250 A HA 0.070 4.403 4.320 0.022 0.000 0.210 250 A C 1.349 178.839 177.584 -0.158 0.000 1.179 250 A CA 0.350 52.297 52.037 -0.151 0.000 0.827 250 A CB -0.190 18.751 19.000 -0.099 0.000 0.856 250 A HN 0.415 nan 8.150 nan 0.000 0.488 251 S N -0.703 114.864 115.700 -0.222 0.000 2.614 251 S HA 0.248 4.731 4.470 0.022 0.000 0.265 251 S C 0.959 175.437 174.600 -0.203 0.000 1.303 251 S CA 0.135 58.224 58.200 -0.184 0.000 1.000 251 S CB 1.227 64.324 63.200 -0.171 0.000 0.935 251 S HN 0.371 nan 8.310 nan 0.000 0.551 252 K N 1.177 121.501 120.400 -0.127 0.000 2.063 252 K HA -0.147 4.186 4.320 0.022 0.000 0.208 252 K C 1.919 178.440 176.600 -0.133 0.000 1.048 252 K CA 1.515 57.740 56.287 -0.103 0.000 0.928 252 K CB -0.220 32.246 32.500 -0.057 0.000 0.713 252 K HN 0.663 nan 8.250 nan 0.000 0.442 253 K N -0.774 119.532 120.400 -0.158 0.000 2.103 253 K HA -0.043 4.290 4.320 0.022 0.000 0.204 253 K C 2.161 178.555 176.600 -0.344 0.000 1.052 253 K CA 1.160 57.360 56.287 -0.145 0.000 0.945 253 K CB -0.104 32.401 32.500 0.009 0.000 0.722 253 K HN 0.330 nan 8.250 nan 0.000 0.443 254 G N 1.004 109.318 108.800 -0.809 0.000 2.408 254 G HA2 -0.227 3.746 3.960 0.022 0.000 0.217 254 G HA3 -0.227 3.746 3.960 0.022 0.000 0.217 254 G C 1.396 176.038 174.900 -0.430 0.000 1.150 254 G CA 0.281 44.741 45.100 -1.067 0.000 0.776 254 G HN 0.178 nan 8.290 nan 0.000 0.542 255 Q N 0.277 119.894 119.800 -0.305 0.000 2.119 255 Q HA -0.056 4.297 4.340 0.022 0.000 0.201 255 Q C 2.380 178.325 176.000 -0.092 0.000 0.972 255 Q CA 1.050 56.760 55.803 -0.155 0.000 0.847 255 Q CB -0.160 28.509 28.738 -0.116 0.000 0.903 255 Q HN 0.624 nan 8.270 nan 0.000 0.433 256 E N 0.650 120.794 120.200 -0.094 0.000 2.110 256 E HA -0.142 4.221 4.350 0.022 0.000 0.193 256 E C 1.928 178.520 176.600 -0.013 0.000 0.988 256 E CA 0.904 57.279 56.400 -0.041 0.000 0.804 256 E CB -0.035 29.644 29.700 -0.034 0.000 0.745 256 E HN 0.313 nan 8.360 nan 0.000 0.458 257 A N 1.038 123.846 122.820 -0.020 0.000 1.902 257 A HA -0.164 4.169 4.320 0.022 0.000 0.217 257 A C 2.145 179.757 177.584 0.046 0.000 1.181 257 A CA 1.014 53.075 52.037 0.039 0.000 0.623 257 A CB -0.499 18.558 19.000 0.095 0.000 0.818 257 A HN 0.241 nan 8.150 nan 0.000 0.443 258 L N 0.587 121.819 121.223 0.015 0.000 2.017 258 L HA -0.116 4.237 4.340 0.022 0.000 0.208 258 L C 2.447 179.348 176.870 0.052 0.000 1.073 258 L CA 2.475 57.338 54.840 0.037 0.000 0.745 258 L CB -0.454 41.617 42.059 0.021 0.000 0.894 258 L HN 0.369 nan 8.230 nan 0.000 0.432 259 V N -2.706 117.236 119.914 0.046 0.000 2.970 259 V HA 0.045 4.178 4.120 0.022 0.000 0.260 259 V C 2.384 178.593 176.094 0.191 0.000 1.100 259 V CA 1.132 63.485 62.300 0.088 0.000 1.122 259 V CB -1.624 30.230 31.823 0.051 0.000 0.721 259 V HN 0.418 nan 8.190 nan 0.000 0.483 260 A N 0.562 123.452 122.820 0.117 0.000 1.968 260 A HA 0.296 4.628 4.320 0.022 0.000 0.217 260 A C 2.368 180.055 177.584 0.172 0.000 1.169 260 A CA 1.861 53.950 52.037 0.087 0.000 0.638 260 A CB -0.615 18.408 19.000 0.038 0.000 0.812 260 A HN 0.898 nan 8.150 nan 0.000 0.446 261 A N -1.509 121.423 122.820 0.187 0.000 1.997 261 A HA 0.292 4.625 4.320 0.022 0.000 0.212 261 A C 1.019 178.727 177.584 0.207 0.000 1.178 261 A CA 0.163 52.309 52.037 0.181 0.000 0.698 261 A CB 0.255 19.322 19.000 0.112 0.000 0.842 261 A HN 0.275 nan 8.150 nan 0.000 0.458 262 R N -1.125 119.449 120.500 0.124 0.000 2.628 262 R HA 0.547 4.900 4.340 0.022 0.000 0.288 262 R C -0.636 175.446 176.300 -0.363 0.000 0.980 262 R CA 0.089 56.104 56.100 -0.142 0.000 0.891 262 R CB 1.282 31.483 30.300 -0.165 0.000 1.188 262 R HN 0.141 nan 8.270 nan 0.000 0.450 263 A N 2.693 125.045 122.820 -0.780 0.000 2.728 263 A HA 0.110 4.443 4.320 0.022 0.000 0.258 263 A C 0.182 177.511 177.584 -0.425 0.000 1.454 263 A CA -0.003 51.474 52.037 -0.934 0.000 1.146 263 A CB -0.344 17.957 19.000 -1.164 0.000 0.985 263 A HN 0.586 nan 8.150 nan 0.000 0.603 264 E N -0.602 119.423 120.200 -0.292 0.000 2.283 264 E HA 0.329 4.692 4.350 0.022 0.000 0.267 264 E C -1.203 175.308 176.600 -0.147 0.000 1.045 264 E CA -0.646 55.661 56.400 -0.155 0.000 0.884 264 E CB 0.702 30.307 29.700 -0.157 0.000 1.106 264 E HN 0.517 nan 8.360 nan 0.000 0.408 265 Y N 2.010 122.308 120.300 -0.003 0.000 2.377 265 Y HA 0.099 4.662 4.550 0.020 0.000 0.330 265 Y C -1.696 174.221 175.900 0.028 0.000 1.108 265 Y CA -1.846 56.270 58.100 0.025 0.000 1.308 265 Y CB 0.184 38.692 38.460 0.080 0.000 1.216 265 Y HN 0.278 nan 8.280 nan 0.000 0.518 266 P HA 0.074 nan 4.420 nan 0.000 0.274 266 P C -0.068 177.284 177.300 0.086 0.000 1.231 266 P CA -0.010 63.137 63.100 0.079 0.000 0.790 266 P CB 1.334 33.056 31.700 0.037 0.000 0.951 267 L N 0.274 121.523 121.223 0.042 0.000 2.693 267 L HA 0.257 4.610 4.340 0.022 0.000 0.235 267 L C 1.313 178.161 176.870 -0.036 0.000 1.127 267 L CA 0.056 54.897 54.840 0.002 0.000 0.914 267 L CB -0.096 41.963 42.059 0.000 0.000 1.193 267 L HN 0.262 nan 8.230 nan 0.000 0.502 268 R N 0.049 120.531 120.500 -0.030 0.000 2.349 268 R HA 0.404 4.756 4.340 0.022 0.000 0.299 268 R C 1.055 177.336 176.300 -0.031 0.000 1.027 268 R CA 0.083 56.159 56.100 -0.040 0.000 0.958 268 R CB 1.665 31.937 30.300 -0.047 0.000 1.047 268 R HN 0.003 nan 8.270 nan 0.000 0.468 269 A N 2.185 124.984 122.820 -0.035 0.000 2.121 269 A HA -0.144 4.189 4.320 0.022 0.000 0.218 269 A C 0.793 178.368 177.584 -0.016 0.000 1.154 269 A CA 1.436 53.457 52.037 -0.027 0.000 0.679 269 A CB -0.175 18.807 19.000 -0.030 0.000 0.795 269 A HN 0.801 nan 8.150 nan 0.000 0.458 270 D N -1.147 119.241 120.400 -0.020 0.000 2.463 270 D HA 0.282 4.935 4.640 0.022 0.000 0.224 270 D C -0.287 176.004 176.300 -0.015 0.000 1.174 270 D CA -0.166 53.825 54.000 -0.016 0.000 0.829 270 D CB -0.158 40.630 40.800 -0.020 0.000 0.993 270 D HN 0.051 nan 8.370 nan 0.000 0.497 271 V N 0.445 120.352 119.914 -0.011 0.000 2.588 271 V HA 0.409 4.542 4.120 0.022 0.000 0.304 271 V C -0.419 175.678 176.094 0.004 0.000 1.042 271 V CA -0.966 61.328 62.300 -0.010 0.000 0.877 271 V CB 2.359 34.170 31.823 -0.020 0.000 0.996 271 V HN -0.042 nan 8.190 nan 0.000 0.425 272 V N 3.365 123.281 119.914 0.003 0.000 2.409 272 V HA 0.420 4.553 4.120 0.022 0.000 0.291 272 V C 0.440 176.537 176.094 0.006 0.000 1.020 272 V CA -0.460 61.845 62.300 0.010 0.000 0.848 272 V CB 1.973 33.801 31.823 0.008 0.000 0.990 272 V HN 0.921 nan 8.190 nan 0.000 0.430 273 S N 7.075 122.779 115.700 0.007 0.000 2.516 273 S HA 0.209 4.692 4.470 0.022 0.000 0.282 273 S C -0.781 173.829 174.600 0.017 0.000 1.286 273 S CA -0.827 57.388 58.200 0.025 0.000 1.066 273 S CB 0.870 64.065 63.200 -0.009 0.000 0.884 273 S HN 0.701 nan 8.310 nan 0.000 0.491 274 P HA -0.004 nan 4.420 nan 0.000 0.239 274 P C 0.477 177.661 177.300 -0.193 0.000 1.184 274 P CA 0.747 63.770 63.100 -0.127 0.000 0.760 274 P CB -0.136 31.433 31.700 -0.219 0.000 0.884 275 F N 0.191 120.100 119.950 -0.068 0.000 2.797 275 F HA 0.160 4.700 4.527 0.021 0.000 0.302 275 F C 0.630 176.420 175.800 -0.016 0.000 1.130 275 F CA -0.003 57.965 58.000 -0.052 0.000 1.387 275 F CB -0.943 37.965 39.000 -0.152 0.000 1.107 275 F HN -0.103 nan 8.300 nan 0.000 0.577 276 N N 1.139 119.898 118.700 0.099 0.000 2.714 276 N HA -0.201 4.552 4.740 0.022 0.000 0.253 276 N C -0.745 174.830 175.510 0.109 0.000 1.024 276 N CA -0.217 52.898 53.050 0.107 0.000 0.726 276 N CB -1.326 37.252 38.487 0.151 0.000 0.908 276 N HN 0.193 nan 8.380 nan 0.000 0.542 277 L N 0.235 121.395 121.223 -0.106 0.000 2.461 277 L HA 0.094 4.447 4.340 0.022 0.000 0.272 277 L C 1.225 178.106 176.870 0.018 0.000 1.197 277 L CA -0.134 54.537 54.840 -0.282 0.000 0.836 277 L CB 0.320 42.005 42.059 -0.622 0.000 1.105 277 L HN 0.273 nan 8.230 nan 0.000 0.477 278 E N 4.373 124.640 120.200 0.113 0.000 2.652 278 E HA -0.004 4.359 4.350 0.022 0.000 0.255 278 E C -2.303 174.314 176.600 0.029 0.000 0.952 278 E CA -0.910 55.458 56.400 -0.053 0.000 0.947 278 E CB 0.368 29.735 29.700 -0.554 0.000 0.912 278 E HN 0.142 nan 8.360 nan 0.000 0.489 279 P HA -0.070 nan 4.420 nan 0.000 0.264 279 P C -0.308 177.022 177.300 0.050 0.000 1.193 279 P CA 0.229 63.377 63.100 0.080 0.000 0.763 279 P CB 0.247 31.963 31.700 0.025 0.000 0.810 280 Y N 5.104 125.422 120.300 0.030 0.000 2.102 280 Y HA -0.345 4.219 4.550 0.023 0.000 0.280 280 Y C 2.090 177.903 175.900 -0.146 0.000 1.178 280 Y CA 2.222 60.214 58.100 -0.180 0.000 1.146 280 Y CB -0.221 38.127 38.460 -0.186 0.000 0.968 280 Y HN 0.448 nan 8.280 nan 0.000 0.504 281 E N 0.540 120.747 120.200 0.011 0.000 2.153 281 E HA -0.224 4.139 4.350 0.022 0.000 0.194 281 E C 1.655 178.149 176.600 -0.177 0.000 0.988 281 E CA 1.707 58.079 56.400 -0.047 0.000 0.811 281 E CB -0.565 29.174 29.700 0.065 0.000 0.746 281 E HN 0.553 nan 8.360 nan 0.000 0.466 282 K N 0.595 120.888 120.400 -0.178 0.000 2.439 282 K HA 0.102 4.435 4.320 0.022 0.000 0.197 282 K C 2.290 178.723 176.600 -0.279 0.000 1.041 282 K CA 0.371 56.544 56.287 -0.190 0.000 0.970 282 K CB -0.071 32.333 32.500 -0.161 0.000 0.773 282 K HN 0.138 nan 8.250 nan 0.000 0.479 283 L N 1.072 122.054 121.223 -0.402 0.000 2.131 283 L HA -0.129 4.224 4.340 0.022 0.000 0.210 283 L C 0.226 176.905 176.870 -0.318 0.000 1.092 283 L CA 0.854 55.444 54.840 -0.415 0.000 0.759 283 L CB -0.564 41.167 42.059 -0.546 0.000 0.903 283 L HN 0.277 nan 8.230 nan 0.000 0.435 284 E N -0.399 119.611 120.200 -0.316 0.000 2.252 284 E HA -0.209 4.154 4.350 0.022 0.000 0.218 284 E C 0.187 176.666 176.600 -0.202 0.000 1.253 284 E CA 0.049 56.324 56.400 -0.208 0.000 0.705 284 E CB -1.059 28.566 29.700 -0.124 0.000 1.172 284 E HN 0.516 nan 8.360 nan 0.000 0.369 285 A N 1.651 124.308 122.820 -0.271 0.000 2.440 285 A HA 0.414 4.747 4.320 0.022 0.000 0.251 285 A C -1.590 175.953 177.584 -0.070 0.000 1.089 285 A CA -0.993 50.938 52.037 -0.176 0.000 0.779 285 A CB 0.285 19.167 19.000 -0.196 0.000 1.022 285 A HN 0.075 nan 8.150 nan 0.000 0.492 286 P HA 0.262 nan 4.420 nan 0.000 0.274 286 P C -0.646 176.672 177.300 0.030 0.000 1.237 286 P CA -0.180 62.914 63.100 -0.011 0.000 0.793 286 P CB 0.829 32.514 31.700 -0.025 0.000 0.977 287 V N 2.550 122.488 119.914 0.040 0.000 2.439 287 V HA 0.273 4.406 4.120 0.022 0.000 0.282 287 V C 0.515 176.638 176.094 0.048 0.000 1.039 287 V CA -0.361 61.977 62.300 0.063 0.000 0.913 287 V CB 1.539 33.395 31.823 0.055 0.000 0.983 287 V HN 0.285 nan 8.190 nan 0.000 0.460 288 V N 3.673 123.626 119.914 0.065 0.000 2.823 288 V HA 0.496 4.629 4.120 0.022 0.000 0.312 288 V C 0.264 176.398 176.094 0.066 0.000 1.072 288 V CA -0.676 61.655 62.300 0.051 0.000 0.937 288 V CB 2.564 34.413 31.823 0.043 0.000 1.013 288 V HN 0.998 nan 8.190 nan 0.000 0.430 289 S N 2.906 118.638 115.700 0.053 0.000 2.576 289 S HA 0.557 5.040 4.470 0.022 0.000 0.272 289 S C 0.396 175.049 174.600 0.087 0.000 1.352 289 S CA 0.039 58.276 58.200 0.062 0.000 1.021 289 S CB 0.804 64.033 63.200 0.047 0.000 0.887 289 S HN 1.550 nan 8.310 nan 0.000 0.542 290 A N 1.839 124.726 122.820 0.112 0.000 2.531 290 A HA 0.404 4.737 4.320 0.022 0.000 0.236 290 A C 0.730 178.384 177.584 0.116 0.000 1.062 290 A CA -0.269 51.860 52.037 0.153 0.000 0.760 290 A CB -0.621 18.524 19.000 0.242 0.000 0.995 290 A HN 0.849 nan 8.150 nan 0.000 0.501 291 T N 2.874 117.486 114.554 0.096 0.000 2.769 291 T HA 0.376 4.739 4.350 0.022 0.000 0.293 291 T C 0.994 175.739 174.700 0.076 0.000 0.931 291 T CA 0.636 62.777 62.100 0.067 0.000 1.139 291 T CB -0.238 68.652 68.868 0.038 0.000 0.881 291 T HN 0.924 nan 8.240 nan 0.000 0.532 292 T N 0.851 115.451 114.554 0.077 0.000 2.816 292 T HA 0.541 4.904 4.350 0.022 0.000 0.282 292 T C 1.849 176.590 174.700 0.069 0.000 0.993 292 T CA -0.487 61.662 62.100 0.082 0.000 0.994 292 T CB 0.858 69.770 68.868 0.073 0.000 1.025 292 T HN 0.450 nan 8.240 nan 0.000 0.529 293 A N 0.493 123.356 122.820 0.072 0.000 1.917 293 A HA -0.147 4.186 4.320 0.022 0.000 0.219 293 A C 2.457 180.078 177.584 0.062 0.000 1.182 293 A CA 1.449 53.524 52.037 0.063 0.000 0.633 293 A CB -1.011 18.029 19.000 0.066 0.000 0.819 293 A HN 0.787 nan 8.150 nan 0.000 0.448 294 Q N -0.068 119.768 119.800 0.061 0.000 2.119 294 Q HA -0.143 4.209 4.340 0.022 0.000 0.201 294 Q C 1.604 177.653 176.000 0.082 0.000 0.972 294 Q CA 1.539 57.379 55.803 0.061 0.000 0.847 294 Q CB -0.561 28.201 28.738 0.040 0.000 0.903 294 Q HN 0.655 nan 8.270 nan 0.000 0.433 295 D N 0.593 121.038 120.400 0.074 0.000 2.123 295 D HA -0.165 4.488 4.640 0.022 0.000 0.196 295 D C 1.776 178.146 176.300 0.116 0.000 0.992 295 D CA 1.055 55.114 54.000 0.097 0.000 0.833 295 D CB -0.031 40.812 40.800 0.072 0.000 0.954 295 D HN 0.243 nan 8.370 nan 0.000 0.455 296 K N 0.675 121.124 120.400 0.082 0.000 2.002 296 K HA -0.160 4.173 4.320 0.022 0.000 0.209 296 K C 1.885 178.531 176.600 0.076 0.000 1.048 296 K CA 1.094 57.422 56.287 0.067 0.000 0.930 296 K CB 0.187 32.715 32.500 0.047 0.000 0.714 296 K HN -0.074 nan 8.250 nan 0.000 0.438 297 E N -0.008 120.242 120.200 0.084 0.000 2.085 297 E HA -0.234 4.129 4.350 0.022 0.000 0.194 297 E C 2.010 178.670 176.600 0.100 0.000 0.994 297 E CA 1.375 57.824 56.400 0.082 0.000 0.801 297 E CB -0.446 29.303 29.700 0.081 0.000 0.743 297 E HN 0.486 nan 8.360 nan 0.000 0.453 298 H N 0.718 119.808 119.070 0.033 0.000 2.353 298 H HA -0.028 4.541 4.556 0.021 0.000 0.300 298 H C 1.859 177.210 175.328 0.037 0.000 1.090 298 H CA 2.101 58.169 56.048 0.032 0.000 1.327 298 H CB -0.144 29.634 29.762 0.026 0.000 1.383 298 H HN 0.136 nan 8.280 nan 0.000 0.508 299 A N 0.575 123.382 122.820 -0.022 0.000 1.898 299 A HA -0.080 4.253 4.320 0.022 0.000 0.216 299 A C 2.597 180.164 177.584 -0.028 0.000 1.181 299 A CA 1.504 53.506 52.037 -0.058 0.000 0.620 299 A CB -0.800 18.212 19.000 0.020 0.000 0.819 299 A HN 0.511 nan 8.150 nan 0.000 0.442 300 I N -0.656 119.922 120.570 0.013 0.000 2.264 300 I HA -0.289 3.894 4.170 0.022 0.000 0.248 300 I C 2.531 178.650 176.117 0.005 0.000 1.111 300 I CA 1.892 63.211 61.300 0.031 0.000 1.382 300 I CB -0.238 37.787 38.000 0.041 0.000 1.060 300 I HN 0.348 nan 8.210 nan 0.000 0.418 301 K N 1.203 121.584 120.400 -0.031 0.000 2.057 301 K HA -0.150 4.183 4.320 0.022 0.000 0.207 301 K C 2.108 178.668 176.600 -0.067 0.000 1.049 301 K CA 1.282 57.543 56.287 -0.043 0.000 0.931 301 K CB -0.052 32.424 32.500 -0.040 0.000 0.714 301 K HN 0.240 nan 8.250 nan 0.000 0.440 302 L N 0.510 121.654 121.223 -0.132 0.000 2.046 302 L HA -0.180 4.173 4.340 0.022 0.000 0.208 302 L C 2.311 179.179 176.870 -0.003 0.000 1.077 302 L CA 1.069 55.856 54.840 -0.088 0.000 0.747 302 L CB -0.411 41.573 42.059 -0.124 0.000 0.896 302 L HN 0.220 nan 8.230 nan 0.000 0.432 303 I N -0.153 120.435 120.570 0.031 0.000 2.163 303 I HA -0.303 3.880 4.170 0.022 0.000 0.243 303 I C 2.534 178.680 176.117 0.048 0.000 1.085 303 I CA 1.491 62.841 61.300 0.082 0.000 1.347 303 I CB -0.300 37.780 38.000 0.134 0.000 1.044 303 I HN 0.293 nan 8.210 nan 0.000 0.408 304 E N 0.360 120.577 120.200 0.029 0.000 2.051 304 E HA -0.289 4.074 4.350 0.022 0.000 0.192 304 E C 2.097 178.704 176.600 0.012 0.000 0.991 304 E CA 1.283 57.694 56.400 0.019 0.000 0.799 304 E CB -0.175 29.534 29.700 0.015 0.000 0.748 304 E HN 0.475 nan 8.360 nan 0.000 0.449 305 E N 0.613 120.817 120.200 0.007 0.000 2.118 305 E HA -0.209 4.154 4.350 0.022 0.000 0.195 305 E C 1.893 178.497 176.600 0.008 0.000 0.992 305 E CA 1.028 57.431 56.400 0.006 0.000 0.804 305 E CB -0.057 29.643 29.700 0.000 0.000 0.741 305 E HN 0.214 nan 8.360 nan 0.000 0.458 306 A N -0.250 122.576 122.820 0.011 0.000 2.172 306 A HA 0.089 4.422 4.320 0.022 0.000 0.216 306 A C 1.792 179.377 177.584 0.001 0.000 1.154 306 A CA 1.275 53.316 52.037 0.007 0.000 0.701 306 A CB -0.439 18.568 19.000 0.011 0.000 0.789 306 A HN 0.523 nan 8.150 nan 0.000 0.465 307 G N -2.107 106.697 108.800 0.006 0.000 2.159 307 G HA2 -0.183 3.790 3.960 0.022 0.000 0.227 307 G HA3 -0.183 3.790 3.960 0.022 0.000 0.227 307 G C 0.134 175.038 174.900 0.007 0.000 0.986 307 G CA 0.257 45.358 45.100 0.003 0.000 0.651 307 G HN 0.418 nan 8.290 nan 0.000 0.523 308 L N 0.000 121.234 121.223 0.018 0.000 2.949 308 L HA 0.000 4.353 4.340 0.022 0.000 0.249 308 L CA 0.000 54.855 54.840 0.026 0.000 0.813 308 L CB 0.000 42.092 42.059 0.055 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502