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 2a06_1_N DATA FIRST_RESID 1 DATA SEQUENCE TATYAQALQS VPETQVSQLD NGLRVASEQS SQPTCTVGVW IDAGSRYESE DATA SEQUENCE KNNGAGYFVE HLAFKGTKNR PGNALEKEVE SMGAHLNAYS TREHTAYYIK DATA SEQUENCE ALSKDLPKAV ELLADIVQNC SLEDSQIEKE RDVILQELQE NDTSMRDVVF DATA SEQUENCE NYLHATAFQG TPLAQSVEGP SENVRKLSRA DLTEYLSRHY KAPRMVLAAA DATA SEQUENCE GGLEHRQLLD LAQKHFSGLS GTYDEDAVPT LSPCRFTGSQ ICHREDGLPL DATA SEQUENCE AHVAIAVEGP GWAHPDNVAL QVANAIIGHY DCTYGGGAHL SSPLASIAAT DATA SEQUENCE NKLCQSFQTF NICYADTGLL GAHFVCDHMS IDDMMFVLQG QWMRLCTSAT DATA SEQUENCE ESEVLRGKNL LRNALVSHLD GTTPVCEDIG RSLLTYGRRI PLAEWESRIA DATA SEQUENCE EVDARVVREV CSKYFYDQCP AVAGFGPIEQ LPDYNRIRSG MFW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.709 174.700 0.014 0.000 1.109 1 T CA 0.000 62.108 62.100 0.013 0.000 1.349 1 T CB 0.000 68.875 68.868 0.012 0.000 0.612 2 A N 1.068 123.900 122.820 0.019 0.000 1.320 2 A HA 0.507 4.827 4.320 0.000 0.000 0.218 2 A C -0.079 177.526 177.584 0.035 0.000 0.940 2 A CA -0.249 51.800 52.037 0.020 0.000 0.663 2 A CB -0.584 18.426 19.000 0.017 0.000 0.547 2 A HN 1.273 nan 8.150 nan 0.000 0.322 3 T N 0.254 114.829 114.554 0.036 0.000 2.849 3 T HA 0.433 4.783 4.350 0.000 0.000 0.284 3 T C 1.041 175.792 174.700 0.085 0.000 1.004 3 T CA 0.404 62.544 62.100 0.068 0.000 1.021 3 T CB 0.526 69.431 68.868 0.063 0.000 1.013 3 T HN 1.470 nan 8.240 nan 0.000 0.527 4 Y N 1.326 121.634 120.300 0.014 0.000 2.274 4 Y HA 0.012 4.562 4.550 0.000 0.000 0.290 4 Y C 2.445 178.357 175.900 0.020 0.000 1.145 4 Y CA 1.461 59.571 58.100 0.018 0.000 1.203 4 Y CB -0.940 37.532 38.460 0.020 0.000 0.984 4 Y HN 0.767 nan 8.280 nan 0.000 0.533 5 A N 0.227 122.972 122.820 -0.126 0.000 1.969 5 A HA -0.171 4.149 4.320 0.000 0.000 0.218 5 A C 2.055 179.540 177.584 -0.165 0.000 1.169 5 A CA 1.656 53.573 52.037 -0.199 0.000 0.635 5 A CB -0.508 18.473 19.000 -0.032 0.000 0.810 5 A HN 0.682 nan 8.150 nan 0.000 0.445 6 Q N -0.755 118.989 119.800 -0.095 0.000 2.269 6 Q HA 0.148 4.488 4.340 0.000 0.000 0.201 6 Q C 2.221 178.173 176.000 -0.079 0.000 0.946 6 Q CA 0.843 56.606 55.803 -0.067 0.000 0.877 6 Q CB -0.253 28.468 28.738 -0.029 0.000 0.963 6 Q HN 0.638 nan 8.270 nan 0.000 0.472 7 A N 0.860 123.622 122.820 -0.098 0.000 2.015 7 A HA -0.093 4.227 4.320 0.000 0.000 0.219 7 A C 1.985 179.502 177.584 -0.113 0.000 1.163 7 A CA 0.802 52.792 52.037 -0.079 0.000 0.646 7 A CB -0.425 18.547 19.000 -0.046 0.000 0.806 7 A HN 0.261 nan 8.150 nan 0.000 0.448 8 L N -0.810 120.295 121.223 -0.198 0.000 2.027 8 L HA -0.189 4.151 4.340 0.000 0.000 0.206 8 L C 2.700 179.511 176.870 -0.098 0.000 1.074 8 L CA 1.036 55.772 54.840 -0.174 0.000 0.745 8 L CB -0.486 41.420 42.059 -0.256 0.000 0.898 8 L HN 0.339 nan 8.230 nan 0.000 0.433 9 Q N -0.234 119.511 119.800 -0.091 0.000 2.224 9 Q HA -0.126 4.214 4.340 0.000 0.000 0.203 9 Q C 2.345 178.316 176.000 -0.048 0.000 0.970 9 Q CA 1.587 57.353 55.803 -0.063 0.000 0.865 9 Q CB -0.495 28.210 28.738 -0.056 0.000 0.922 9 Q HN 0.595 nan 8.270 nan 0.000 0.445 10 S N -0.639 115.033 115.700 -0.046 0.000 2.603 10 S HA 0.035 4.505 4.470 0.000 0.000 0.229 10 S C 0.862 175.446 174.600 -0.027 0.000 0.972 10 S CA -0.294 57.886 58.200 -0.032 0.000 0.935 10 S CB -0.234 62.950 63.200 -0.026 0.000 0.769 10 S HN 0.012 nan 8.310 nan 0.000 0.536 11 V N 3.683 123.579 119.914 -0.030 0.000 2.508 11 V HA 0.271 4.391 4.120 0.000 0.000 0.281 11 V C -2.113 173.966 176.094 -0.025 0.000 1.041 11 V CA -1.727 60.560 62.300 -0.022 0.000 1.016 11 V CB -0.118 31.696 31.823 -0.015 0.000 0.984 11 V HN 0.271 nan 8.190 nan 0.000 0.478 12 P HA 0.094 nan 4.420 nan 0.000 0.264 12 P C 0.062 177.340 177.300 -0.036 0.000 1.193 12 P CA 0.040 63.124 63.100 -0.027 0.000 0.763 12 P CB 0.467 32.155 31.700 -0.020 0.000 0.810 13 E N 1.586 121.758 120.200 -0.046 0.000 2.404 13 E HA 0.077 4.427 4.350 0.000 0.000 0.261 13 E C -0.353 176.203 176.600 -0.073 0.000 1.074 13 E CA -0.051 56.314 56.400 -0.059 0.000 0.917 13 E CB 0.439 30.099 29.700 -0.067 0.000 0.965 13 E HN 0.344 nan 8.360 nan 0.000 0.433 14 T N 4.141 118.646 114.554 -0.082 0.000 2.832 14 T HA 0.120 4.470 4.350 0.000 0.000 0.296 14 T C -0.542 174.063 174.700 -0.159 0.000 0.968 14 T CA -0.685 61.355 62.100 -0.100 0.000 1.107 14 T CB 0.929 69.747 68.868 -0.083 0.000 0.916 14 T HN 0.299 nan 8.240 nan 0.000 0.517 15 Q N 2.513 122.163 119.800 -0.249 0.000 2.274 15 Q HA 0.459 4.799 4.340 0.000 0.000 0.256 15 Q C -0.670 175.004 176.000 -0.543 0.000 0.927 15 Q CA -0.367 55.138 55.803 -0.496 0.000 0.939 15 Q CB 1.672 29.911 28.738 -0.831 0.000 1.201 15 Q HN 0.408 nan 8.270 nan 0.000 0.426 16 V N 1.821 121.532 119.914 -0.339 0.000 2.444 16 V HA 0.540 4.660 4.120 0.000 0.000 0.294 16 V C -0.113 175.995 176.094 0.023 0.000 1.022 16 V CA -0.485 61.750 62.300 -0.109 0.000 0.850 16 V CB 1.879 33.661 31.823 -0.067 0.000 0.992 16 V HN 0.693 nan 8.190 nan 0.000 0.426 17 S N 3.147 118.965 115.700 0.198 0.000 2.709 17 S HA 0.751 5.221 4.470 0.000 0.000 0.302 17 S C -0.955 173.694 174.600 0.080 0.000 1.127 17 S CA -0.701 57.609 58.200 0.182 0.000 0.905 17 S CB 2.298 65.660 63.200 0.270 0.000 1.151 17 S HN 0.789 nan 8.310 nan 0.000 0.510 18 Q N 0.966 120.794 119.800 0.047 0.000 2.345 18 Q HA 0.560 4.900 4.340 0.000 0.000 0.275 18 Q C -1.663 174.347 176.000 0.017 0.000 1.063 18 Q CA -0.570 55.246 55.803 0.022 0.000 0.819 18 Q CB 1.187 29.935 28.738 0.016 0.000 1.356 18 Q HN 0.601 nan 8.270 nan 0.000 0.418 19 L N 2.020 123.251 121.223 0.013 0.000 2.454 19 L HA 0.195 4.535 4.340 0.000 0.000 0.256 19 L C 0.936 177.819 176.870 0.022 0.000 1.136 19 L CA -0.516 54.337 54.840 0.021 0.000 0.804 19 L CB 0.504 42.584 42.059 0.035 0.000 1.181 19 L HN 0.843 nan 8.230 nan 0.000 0.469 20 D N 0.620 121.034 120.400 0.023 0.000 2.144 20 D HA -0.153 4.487 4.640 0.000 0.000 0.199 20 D C 1.394 177.707 176.300 0.022 0.000 0.984 20 D CA 1.404 55.416 54.000 0.020 0.000 0.834 20 D CB 0.014 40.825 40.800 0.018 0.000 0.955 20 D HN 0.589 nan 8.370 nan 0.000 0.465 21 N N -0.445 118.273 118.700 0.030 0.000 2.521 21 N HA 0.021 4.761 4.740 0.000 0.000 0.188 21 N C 1.354 176.880 175.510 0.027 0.000 1.146 21 N CA 1.152 54.221 53.050 0.032 0.000 0.893 21 N CB 0.125 38.641 38.487 0.047 0.000 0.975 21 N HN 0.180 nan 8.380 nan 0.000 0.451 22 G N -0.764 108.048 108.800 0.021 0.000 2.213 22 G HA2 -0.258 3.702 3.960 0.000 0.000 0.226 22 G HA3 -0.258 3.702 3.960 0.000 0.000 0.226 22 G C -0.224 174.680 174.900 0.006 0.000 0.992 22 G CA 0.053 45.161 45.100 0.014 0.000 0.632 22 G HN 0.500 nan 8.290 nan 0.000 0.511 23 L N 2.219 123.446 121.223 0.006 0.000 2.513 23 L HA 0.612 4.952 4.340 0.000 0.000 0.272 23 L C 0.784 177.635 176.870 -0.031 0.000 1.187 23 L CA -0.055 54.772 54.840 -0.022 0.000 0.895 23 L CB 0.253 42.292 42.059 -0.033 0.000 1.147 23 L HN 0.283 nan 8.230 nan 0.000 0.483 24 R N 3.535 124.011 120.500 -0.040 0.000 2.404 24 R HA 0.624 4.964 4.340 0.000 0.000 0.291 24 R C -1.205 175.071 176.300 -0.040 0.000 1.025 24 R CA -0.680 55.404 56.100 -0.027 0.000 0.991 24 R CB 1.455 31.740 30.300 -0.024 0.000 1.053 24 R HN 0.542 nan 8.270 nan 0.000 0.479 25 V N 2.356 122.272 119.914 0.002 0.000 2.407 25 V HA 0.648 4.768 4.120 0.000 0.000 0.291 25 V C -0.550 175.634 176.094 0.150 0.000 1.018 25 V CA -0.704 61.608 62.300 0.019 0.000 0.842 25 V CB 1.542 33.350 31.823 -0.026 0.000 0.996 25 V HN 0.919 nan 8.190 nan 0.000 0.426 26 A N 3.955 126.836 122.820 0.101 0.000 2.414 26 A HA 1.007 5.327 4.320 0.000 0.000 0.306 26 A C -0.306 177.330 177.584 0.086 0.000 1.054 26 A CA -0.326 51.766 52.037 0.092 0.000 0.724 26 A CB 2.111 21.096 19.000 -0.025 0.000 1.267 26 A HN 1.168 nan 8.150 nan 0.000 0.418 27 S N 0.635 116.385 115.700 0.083 0.000 2.579 27 S HA 0.731 5.201 4.470 0.000 0.000 0.272 27 S C -1.127 173.473 174.600 -0.000 0.000 1.141 27 S CA -0.636 57.607 58.200 0.073 0.000 0.843 27 S CB 1.833 65.145 63.200 0.187 0.000 1.122 27 S HN 0.889 nan 8.310 nan 0.000 0.468 28 E N 0.918 121.117 120.200 -0.002 0.000 2.216 28 E HA 0.274 4.624 4.350 0.000 0.000 0.260 28 E C -1.051 175.551 176.600 0.003 0.000 0.880 28 E CA -0.379 56.011 56.400 -0.016 0.000 0.765 28 E CB 1.490 31.173 29.700 -0.028 0.000 1.174 28 E HN 0.692 nan 8.360 nan 0.000 0.417 29 Q N 2.853 122.657 119.800 0.006 0.000 2.261 29 Q HA 0.326 4.666 4.340 0.000 0.000 0.252 29 Q C -0.801 175.203 176.000 0.007 0.000 0.915 29 Q CA -0.159 55.653 55.803 0.015 0.000 0.915 29 Q CB 1.183 29.934 28.738 0.022 0.000 1.204 29 Q HN 0.646 nan 8.270 nan 0.000 0.421 30 S N 1.220 116.926 115.700 0.011 0.000 2.806 30 S HA 0.415 4.885 4.470 0.000 0.000 0.306 30 S C -0.129 174.478 174.600 0.011 0.000 1.167 30 S CA -0.634 57.570 58.200 0.007 0.000 0.847 30 S CB 1.637 64.840 63.200 0.005 0.000 1.216 30 S HN 0.504 nan 8.310 nan 0.000 0.532 31 S N 0.715 116.421 115.700 0.009 0.000 2.556 31 S HA 0.195 4.665 4.470 0.000 0.000 0.216 31 S C 0.266 174.874 174.600 0.013 0.000 0.970 31 S CA -0.326 57.880 58.200 0.011 0.000 0.912 31 S CB -0.216 62.989 63.200 0.009 0.000 0.790 31 S HN 0.572 nan 8.310 nan 0.000 0.504 32 Q N 2.262 122.070 119.800 0.013 0.000 2.349 32 Q HA 0.043 4.383 4.340 0.000 0.000 0.287 32 Q C -1.892 174.120 176.000 0.020 0.000 1.044 32 Q CA -0.755 55.057 55.803 0.016 0.000 0.918 32 Q CB 0.026 28.773 28.738 0.016 0.000 1.242 32 Q HN 0.177 nan 8.270 nan 0.000 0.405 33 P HA -0.014 nan 4.420 nan 0.000 0.255 33 P C -0.044 177.273 177.300 0.028 0.000 1.248 33 P CA 0.530 63.643 63.100 0.022 0.000 0.807 33 P CB 0.448 32.160 31.700 0.020 0.000 1.150 34 T N -1.583 112.989 114.554 0.031 0.000 2.926 34 T HA 0.654 5.004 4.350 0.000 0.000 0.289 34 T C -0.054 174.672 174.700 0.043 0.000 1.054 34 T CA -0.660 61.464 62.100 0.040 0.000 1.015 34 T CB 1.697 70.591 68.868 0.042 0.000 1.167 34 T HN 0.282 nan 8.240 nan 0.000 0.526 35 C N -0.720 118.614 119.300 0.056 0.000 3.320 35 C HA 0.906 5.366 4.460 0.000 0.000 0.335 35 C C -0.842 174.201 174.990 0.089 0.000 1.430 35 C CA -0.631 58.424 59.018 0.062 0.000 1.271 35 C CB 1.012 28.788 27.740 0.060 0.000 1.609 35 C HN 1.075 nan 8.230 nan 0.000 0.457 36 T N 1.030 115.643 114.554 0.098 0.000 2.881 36 T HA 0.701 5.051 4.350 0.000 0.000 0.290 36 T C -1.114 173.685 174.700 0.165 0.000 1.000 36 T CA -0.369 61.821 62.100 0.151 0.000 0.978 36 T CB 1.505 70.452 68.868 0.132 0.000 0.997 36 T HN 1.420 nan 8.240 nan 0.000 0.443 37 V N 2.219 122.262 119.914 0.214 0.000 2.841 37 V HA 1.010 5.130 4.120 0.000 0.000 0.310 37 V C -0.455 175.823 176.094 0.306 0.000 1.090 37 V CA 0.051 62.484 62.300 0.222 0.000 0.930 37 V CB 1.751 33.668 31.823 0.157 0.000 1.014 37 V HN 1.133 nan 8.190 nan 0.000 0.425 38 G N 3.616 112.643 108.800 0.379 0.000 2.559 38 G HA2 0.579 4.539 3.960 0.000 0.000 0.291 38 G HA3 0.579 4.539 3.960 0.000 0.000 0.291 38 G C -2.003 173.084 174.900 0.313 0.000 1.424 38 G CA -0.323 44.974 45.100 0.329 0.000 0.786 38 G HN 0.963 nan 8.290 nan 0.000 0.485 39 V N 0.795 120.758 119.914 0.082 0.000 2.409 39 V HA 0.530 4.650 4.120 0.000 0.000 0.291 39 V C -0.735 175.289 176.094 -0.117 0.000 1.020 39 V CA -0.603 61.750 62.300 0.088 0.000 0.848 39 V CB 1.597 33.476 31.823 0.094 0.000 0.990 39 V HN 0.630 nan 8.190 nan 0.000 0.430 40 W N 5.538 126.791 121.300 -0.078 0.000 2.429 40 W HA 0.671 5.331 4.660 0.000 0.000 0.314 40 W C -0.698 175.742 176.519 -0.132 0.000 1.062 40 W CA -0.534 56.736 57.345 -0.125 0.000 1.211 40 W CB 1.913 31.284 29.460 -0.149 0.000 1.305 40 W HN 0.424 nan 8.180 nan 0.000 0.476 41 I N 2.597 123.147 120.570 -0.033 0.000 2.509 41 I HA 0.112 4.282 4.170 0.000 0.000 0.293 41 I C 0.221 176.352 176.117 0.023 0.000 1.020 41 I CA -0.740 60.505 61.300 -0.093 0.000 1.088 41 I CB 1.828 39.627 38.000 -0.334 0.000 1.267 41 I HN 0.125 nan 8.210 nan 0.000 0.430 42 D N 5.710 126.119 120.400 0.014 0.000 2.767 42 D HA 0.382 5.022 4.640 0.000 0.000 0.231 42 D C -0.262 175.908 176.300 -0.217 0.000 1.105 42 D CA 0.369 54.423 54.000 0.091 0.000 1.024 42 D CB 0.277 41.129 40.800 0.087 0.000 1.123 42 D HN 0.583 nan 8.370 nan 0.000 0.470 43 A N 0.040 122.798 122.820 -0.104 0.000 2.449 43 A HA 0.866 5.186 4.320 0.000 0.000 0.302 43 A C 0.102 177.778 177.584 0.153 0.000 1.048 43 A CA -0.403 51.502 52.037 -0.220 0.000 0.708 43 A CB 2.194 21.144 19.000 -0.084 0.000 1.274 43 A HN 0.282 nan 8.150 nan 0.000 0.410 44 G N -0.766 108.218 108.800 0.307 0.000 2.368 44 G HA2 0.529 4.489 3.960 0.000 0.000 0.293 44 G HA3 0.529 4.489 3.960 0.000 0.000 0.293 44 G C 0.571 175.627 174.900 0.260 0.000 1.467 44 G CA 0.482 45.754 45.100 0.287 0.000 0.804 44 G HN 1.720 nan 8.290 nan 0.000 0.535 45 S N -0.441 115.333 115.700 0.124 0.000 2.462 45 S HA -0.197 4.273 4.470 0.000 0.000 0.243 45 S C 1.938 176.543 174.600 0.009 0.000 1.003 45 S CA 1.620 59.853 58.200 0.054 0.000 0.970 45 S CB -0.183 63.009 63.200 -0.013 0.000 0.762 45 S HN 0.708 nan 8.310 nan 0.000 0.510 46 R N -0.172 120.297 120.500 -0.052 0.000 2.189 46 R HA -0.009 4.331 4.340 0.000 0.000 0.223 46 R C 1.020 177.177 176.300 -0.238 0.000 1.092 46 R CA 1.071 57.042 56.100 -0.216 0.000 0.989 46 R CB -0.217 29.860 30.300 -0.371 0.000 0.876 46 R HN 0.600 nan 8.270 nan 0.000 0.457 47 Y N 0.259 120.549 120.300 -0.017 0.000 2.482 47 Y HA 0.189 4.739 4.550 0.000 0.000 0.270 47 Y C 0.156 176.102 175.900 0.077 0.000 1.152 47 Y CA -0.114 57.997 58.100 0.018 0.000 1.292 47 Y CB 0.433 38.814 38.460 -0.132 0.000 1.070 47 Y HN 0.026 nan 8.280 nan 0.000 0.528 48 E N 0.315 120.628 120.200 0.189 0.000 2.318 48 E HA 0.324 4.674 4.350 0.000 0.000 0.265 48 E C 0.007 176.669 176.600 0.103 0.000 1.069 48 E CA -0.367 56.136 56.400 0.171 0.000 0.893 48 E CB 1.080 30.846 29.700 0.110 0.000 1.076 48 E HN 0.097 nan 8.360 nan 0.000 0.414 49 S N 0.386 116.147 115.700 0.101 0.000 2.718 49 S HA 0.199 4.669 4.470 0.000 0.000 0.300 49 S C 0.864 175.489 174.600 0.043 0.000 1.117 49 S CA -0.799 57.440 58.200 0.065 0.000 1.002 49 S CB 1.471 64.714 63.200 0.072 0.000 1.092 49 S HN 0.590 nan 8.310 nan 0.000 0.542 50 E N 0.527 120.744 120.200 0.028 0.000 2.147 50 E HA -0.232 4.118 4.350 0.000 0.000 0.199 50 E C 1.817 178.429 176.600 0.020 0.000 1.005 50 E CA 1.328 57.738 56.400 0.018 0.000 0.810 50 E CB -0.148 29.559 29.700 0.012 0.000 0.736 50 E HN 0.658 nan 8.360 nan 0.000 0.460 51 K N 0.965 121.381 120.400 0.027 0.000 2.002 51 K HA -0.158 4.162 4.320 0.000 0.000 0.209 51 K C 1.380 177.995 176.600 0.024 0.000 1.048 51 K CA 1.701 58.003 56.287 0.025 0.000 0.930 51 K CB 0.039 32.557 32.500 0.030 0.000 0.714 51 K HN 0.121 nan 8.250 nan 0.000 0.438 52 N N -0.122 118.601 118.700 0.038 0.000 2.234 52 N HA -0.063 4.677 4.740 0.000 0.000 0.227 52 N C -0.587 174.927 175.510 0.006 0.000 1.151 52 N CA -0.289 52.777 53.050 0.026 0.000 0.865 52 N CB -0.655 37.869 38.487 0.063 0.000 1.066 52 N HN 0.170 nan 8.380 nan 0.000 0.515 53 N N 0.401 119.110 118.700 0.015 0.000 2.411 53 N HA 0.202 4.942 4.740 0.000 0.000 0.261 53 N C 0.753 176.260 175.510 -0.004 0.000 1.248 53 N CA 1.239 54.291 53.050 0.002 0.000 0.885 53 N CB 0.105 38.594 38.487 0.003 0.000 1.062 53 N HN 0.437 nan 8.380 nan 0.000 0.471 54 G N 1.981 110.772 108.800 -0.016 0.000 2.238 54 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 54 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 54 G C 0.868 175.790 174.900 0.038 0.000 0.996 54 G CA 0.444 45.567 45.100 0.038 0.000 0.632 54 G HN 0.851 nan 8.290 nan 0.000 0.503 55 A N 0.773 123.514 122.820 -0.132 0.000 1.859 55 A HA 0.233 4.553 4.320 0.000 0.000 0.217 55 A C 2.923 180.217 177.584 -0.485 0.000 1.198 55 A CA 2.855 54.693 52.037 -0.332 0.000 0.629 55 A CB -1.316 17.348 19.000 -0.560 0.000 0.830 55 A HN 1.716 nan 8.150 nan 0.000 0.446 56 G N -2.077 106.261 108.800 -0.769 0.000 2.469 56 G HA2 -0.320 3.640 3.960 0.000 0.000 0.219 56 G HA3 -0.320 3.640 3.960 0.000 0.000 0.219 56 G C 1.573 176.504 174.900 0.053 0.000 1.150 56 G CA 1.436 46.329 45.100 -0.346 0.000 0.763 56 G HN 0.576 nan 8.290 nan 0.000 0.561 57 Y N 0.025 120.301 120.300 -0.040 0.000 2.242 57 Y HA 0.063 4.613 4.550 0.000 0.000 0.291 57 Y C 2.291 178.245 175.900 0.089 0.000 1.137 57 Y CA 0.680 58.802 58.100 0.036 0.000 1.181 57 Y CB -0.334 38.129 38.460 0.004 0.000 0.989 57 Y HN 0.166 nan 8.280 nan 0.000 0.527 58 F N -0.649 119.277 119.950 -0.040 0.000 2.134 58 F HA -0.198 4.329 4.527 0.000 0.000 0.299 58 F C 2.320 178.065 175.800 -0.091 0.000 1.097 58 F CA 1.510 59.439 58.000 -0.119 0.000 1.264 58 F CB -0.766 38.167 39.000 -0.111 0.000 1.001 58 F HN -0.143 nan 8.300 nan 0.000 0.479 59 V N 0.050 120.072 119.914 0.179 0.000 2.343 59 V HA -0.317 3.803 4.120 0.000 0.000 0.247 59 V C 2.398 178.530 176.094 0.062 0.000 1.051 59 V CA 2.209 64.574 62.300 0.108 0.000 1.036 59 V CB -0.674 31.204 31.823 0.091 0.000 0.654 59 V HN 0.376 nan 8.190 nan 0.000 0.451 60 E N -0.749 119.477 120.200 0.043 0.000 2.171 60 E HA -0.279 4.071 4.350 0.000 0.000 0.197 60 E C 2.103 178.542 176.600 -0.268 0.000 0.997 60 E CA 1.417 57.770 56.400 -0.079 0.000 0.810 60 E CB -0.147 29.457 29.700 -0.161 0.000 0.738 60 E HN 0.720 nan 8.360 nan 0.000 0.467 61 H N -0.681 118.197 119.070 -0.320 0.000 2.495 61 H HA -0.005 4.551 4.556 0.000 0.000 0.287 61 H C 1.852 177.070 175.328 -0.182 0.000 1.033 61 H CA 0.894 56.756 56.048 -0.310 0.000 1.307 61 H CB 0.430 29.945 29.762 -0.412 0.000 1.401 61 H HN 0.248 nan 8.280 nan 0.000 0.555 62 L N -0.768 120.449 121.223 -0.010 0.000 2.515 62 L HA 0.191 4.531 4.340 0.000 0.000 0.223 62 L C 2.708 179.533 176.870 -0.076 0.000 1.079 62 L CA 0.345 55.184 54.840 -0.001 0.000 0.857 62 L CB -0.004 42.093 42.059 0.064 0.000 1.050 62 L HN 0.068 nan 8.230 nan 0.000 0.476 63 A N 0.736 123.441 122.820 -0.192 0.000 1.997 63 A HA -0.213 4.107 4.320 0.000 0.000 0.221 63 A C 1.582 179.111 177.584 -0.091 0.000 1.172 63 A CA 1.910 53.775 52.037 -0.287 0.000 0.645 63 A CB -0.534 18.139 19.000 -0.545 0.000 0.813 63 A HN 0.407 nan 8.150 nan 0.000 0.454 64 F N -1.239 118.682 119.950 -0.049 0.000 2.653 64 F HA 0.280 4.807 4.527 0.000 0.000 0.304 64 F C 1.223 176.996 175.800 -0.045 0.000 1.092 64 F CA -0.468 57.498 58.000 -0.056 0.000 1.279 64 F CB 0.298 39.266 39.000 -0.054 0.000 1.044 64 F HN -0.005 nan 8.300 nan 0.000 0.564 65 K N 0.836 121.301 120.400 0.108 0.000 2.458 65 K HA 0.416 4.736 4.320 0.000 0.000 0.194 65 K C 0.747 177.370 176.600 0.038 0.000 1.024 65 K CA 0.410 56.734 56.287 0.062 0.000 1.108 65 K CB -0.119 32.405 32.500 0.039 0.000 0.846 65 K HN 0.301 nan 8.250 nan 0.000 0.518 66 G N 0.952 109.774 108.800 0.038 0.000 2.521 66 G HA2 -0.075 3.885 3.960 0.000 0.000 0.589 66 G HA3 -0.075 3.885 3.960 0.000 0.000 0.589 66 G C -0.488 174.412 174.900 0.001 0.000 1.501 66 G CA -0.512 44.596 45.100 0.014 0.000 0.887 66 G HN 0.074 nan 8.290 nan 0.000 0.654 67 T N -0.855 113.693 114.554 -0.009 0.000 2.927 67 T HA 0.725 5.075 4.350 0.000 0.000 0.286 67 T C 1.165 175.852 174.700 -0.021 0.000 1.040 67 T CA -0.460 61.628 62.100 -0.020 0.000 1.010 67 T CB 1.903 70.754 68.868 -0.029 0.000 1.177 67 T HN 0.355 nan 8.240 nan 0.000 0.546 68 K N 0.898 121.283 120.400 -0.025 0.000 2.148 68 K HA 0.029 4.349 4.320 0.000 0.000 0.204 68 K C 1.843 178.430 176.600 -0.022 0.000 1.050 68 K CA 1.129 57.402 56.287 -0.022 0.000 0.942 68 K CB -0.660 31.826 32.500 -0.023 0.000 0.724 68 K HN 0.551 nan 8.250 nan 0.000 0.446 69 N N 0.826 119.510 118.700 -0.027 0.000 2.354 69 N HA -0.061 4.679 4.740 0.000 0.000 0.179 69 N C 0.060 175.555 175.510 -0.026 0.000 1.021 69 N CA 0.544 53.578 53.050 -0.026 0.000 0.887 69 N CB 0.250 38.718 38.487 -0.032 0.000 0.974 69 N HN 0.152 nan 8.380 nan 0.000 0.437 70 R N 1.010 121.494 120.500 -0.026 0.000 2.585 70 R HA 0.279 4.620 4.340 0.000 0.000 0.278 70 R C -2.594 173.695 176.300 -0.018 0.000 1.663 70 R CA -1.294 54.792 56.100 -0.025 0.000 1.592 70 R CB 1.699 31.979 30.300 -0.032 0.000 1.200 70 R HN 0.089 nan 8.270 nan 0.000 0.611 71 P HA -0.030 nan 4.420 nan 0.000 0.269 71 P C 0.790 178.086 177.300 -0.007 0.000 1.215 71 P CA 0.858 63.952 63.100 -0.010 0.000 0.780 71 P CB 0.975 32.669 31.700 -0.011 0.000 0.898 72 G N 3.543 112.342 108.800 -0.002 0.000 2.614 72 G HA2 -0.364 3.596 3.960 0.000 0.000 0.303 72 G HA3 -0.364 3.596 3.960 0.000 0.000 0.303 72 G C 0.847 175.748 174.900 0.002 0.000 1.270 72 G CA 0.798 45.899 45.100 0.002 0.000 0.988 72 G HN 0.752 nan 8.290 nan 0.000 0.551 73 N N 1.655 120.354 118.700 -0.002 0.000 2.571 73 N HA 0.361 5.101 4.740 0.000 0.000 0.189 73 N C 2.068 177.568 175.510 -0.017 0.000 1.154 73 N CA 2.114 55.160 53.050 -0.007 0.000 0.907 73 N CB -0.543 37.938 38.487 -0.009 0.000 0.977 73 N HN 1.230 nan 8.380 nan 0.000 0.449 74 A N 0.975 123.785 122.820 -0.017 0.000 1.917 74 A HA -0.134 4.186 4.320 0.000 0.000 0.219 74 A C 2.119 179.682 177.584 -0.035 0.000 1.182 74 A CA 1.462 53.484 52.037 -0.025 0.000 0.633 74 A CB -0.852 18.135 19.000 -0.022 0.000 0.819 74 A HN 0.361 nan 8.150 nan 0.000 0.448 75 L N -0.045 121.159 121.223 -0.033 0.000 2.017 75 L HA -0.179 4.161 4.340 0.000 0.000 0.208 75 L C 2.337 179.163 176.870 -0.074 0.000 1.073 75 L CA 2.800 57.611 54.840 -0.050 0.000 0.745 75 L CB -0.610 41.430 42.059 -0.031 0.000 0.894 75 L HN 0.615 nan 8.230 nan 0.000 0.432 76 E N -0.334 119.829 120.200 -0.061 0.000 2.038 76 E HA -0.294 4.056 4.350 0.000 0.000 0.195 76 E C 2.159 178.710 176.600 -0.081 0.000 1.000 76 E CA 1.721 58.074 56.400 -0.079 0.000 0.803 76 E CB -0.104 29.570 29.700 -0.044 0.000 0.750 76 E HN 0.534 nan 8.360 nan 0.000 0.448 77 K N 0.275 120.640 120.400 -0.059 0.000 2.103 77 K HA -0.183 4.137 4.320 0.000 0.000 0.207 77 K C 2.256 178.818 176.600 -0.064 0.000 1.048 77 K CA 1.463 57.717 56.287 -0.055 0.000 0.930 77 K CB -0.107 32.369 32.500 -0.040 0.000 0.716 77 K HN 0.236 nan 8.250 nan 0.000 0.444 78 E N 0.439 120.599 120.200 -0.066 0.000 2.047 78 E HA -0.156 4.194 4.350 0.000 0.000 0.191 78 E C 2.091 178.640 176.600 -0.085 0.000 0.987 78 E CA 1.107 57.467 56.400 -0.067 0.000 0.799 78 E CB 0.097 29.758 29.700 -0.065 0.000 0.752 78 E HN 0.040 nan 8.360 nan 0.000 0.449 79 V N 1.509 121.356 119.914 -0.111 0.000 2.287 79 V HA -0.285 3.835 4.120 0.000 0.000 0.248 79 V C 2.066 178.072 176.094 -0.146 0.000 1.053 79 V CA 1.998 64.214 62.300 -0.140 0.000 1.027 79 V CB -0.504 31.203 31.823 -0.194 0.000 0.646 79 V HN 0.266 nan 8.190 nan 0.000 0.447 80 E N 0.743 120.859 120.200 -0.141 0.000 2.031 80 E HA -0.216 4.134 4.350 0.000 0.000 0.193 80 E C 2.372 178.909 176.600 -0.106 0.000 0.994 80 E CA 1.792 58.107 56.400 -0.141 0.000 0.800 80 E CB -0.351 29.282 29.700 -0.111 0.000 0.752 80 E HN 0.731 nan 8.360 nan 0.000 0.447 81 S N 1.382 117.036 115.700 -0.078 0.000 2.419 81 S HA -0.198 4.272 4.470 0.000 0.000 0.235 81 S C 2.038 176.607 174.600 -0.052 0.000 1.019 81 S CA 1.495 59.661 58.200 -0.056 0.000 0.982 81 S CB -0.508 62.665 63.200 -0.045 0.000 0.789 81 S HN 0.389 nan 8.310 nan 0.000 0.490 82 M N -0.801 118.763 119.600 -0.060 0.000 2.494 82 M HA 0.519 4.999 4.480 0.000 0.000 0.232 82 M C 1.249 177.520 176.300 -0.049 0.000 1.137 82 M CA 0.433 55.705 55.300 -0.045 0.000 1.012 82 M CB -0.293 32.282 32.600 -0.040 0.000 1.567 82 M HN 0.315 nan 8.290 nan 0.000 0.486 83 G N 1.236 109.989 108.800 -0.077 0.000 2.179 83 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 83 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 83 G C 0.186 175.015 174.900 -0.118 0.000 1.010 83 G CA 0.281 45.327 45.100 -0.090 0.000 0.736 83 G HN 0.970 nan 8.290 nan 0.000 0.513 84 A N -0.330 122.402 122.820 -0.147 0.000 2.246 84 A HA 0.802 5.122 4.320 0.000 0.000 0.291 84 A C 0.168 177.561 177.584 -0.317 0.000 1.103 84 A CA -0.419 51.553 52.037 -0.107 0.000 0.844 84 A CB 0.658 19.619 19.000 -0.066 0.000 1.136 84 A HN 0.535 nan 8.150 nan 0.000 0.500 85 H N -0.537 118.500 119.070 -0.055 0.000 2.667 85 H HA 0.474 5.030 4.556 0.000 0.000 0.353 85 H C -1.701 173.531 175.328 -0.159 0.000 1.072 85 H CA -0.494 55.503 56.048 -0.085 0.000 1.214 85 H CB 1.756 31.500 29.762 -0.029 0.000 1.600 85 H HN 0.440 nan 8.280 nan 0.000 0.527 86 L N 3.606 124.710 121.223 -0.199 0.000 2.325 86 L HA 0.403 4.743 4.340 0.000 0.000 0.281 86 L C -0.674 175.946 176.870 -0.418 0.000 1.004 86 L CA -0.272 54.306 54.840 -0.436 0.000 0.823 86 L CB 1.093 42.700 42.059 -0.754 0.000 1.236 86 L HN 0.605 nan 8.230 nan 0.000 0.415 87 N N 3.529 121.952 118.700 -0.462 0.000 2.697 87 N HA 0.945 5.685 4.740 0.000 0.000 0.272 87 N C -1.754 173.629 175.510 -0.212 0.000 1.381 87 N CA 0.036 52.900 53.050 -0.310 0.000 0.797 87 N CB 2.390 40.584 38.487 -0.489 0.000 1.523 87 N HN 0.859 nan 8.380 nan 0.000 0.518 88 A N 0.109 122.893 122.820 -0.059 0.000 2.610 88 A HA 0.680 5.000 4.320 0.000 0.000 0.291 88 A C -2.172 175.400 177.584 -0.020 0.000 1.086 88 A CA -0.511 51.428 52.037 -0.164 0.000 0.677 88 A CB 0.940 19.808 19.000 -0.221 0.000 1.278 88 A HN 0.905 nan 8.150 nan 0.000 0.414 89 Y N -1.755 118.447 120.300 -0.163 0.000 2.565 89 Y HA 0.791 5.341 4.550 0.000 0.000 0.330 89 Y C -0.895 174.964 175.900 -0.068 0.000 1.150 89 Y CA -1.142 56.931 58.100 -0.046 0.000 1.055 89 Y CB 0.822 39.319 38.460 0.061 0.000 1.337 89 Y HN 0.642 nan 8.280 nan 0.000 0.457 90 S N 1.910 117.788 115.700 0.297 0.000 2.521 90 S HA 0.793 5.263 4.470 0.000 0.000 0.295 90 S C -0.389 174.370 174.600 0.264 0.000 1.098 90 S CA -0.310 58.032 58.200 0.237 0.000 0.999 90 S CB 1.812 65.148 63.200 0.227 0.000 1.034 90 S HN 1.047 nan 8.310 nan 0.000 0.483 91 T N -0.277 114.431 114.554 0.258 0.000 2.762 91 T HA 0.494 4.844 4.350 0.000 0.000 0.272 91 T C 0.764 175.543 174.700 0.132 0.000 0.982 91 T CA -0.965 61.248 62.100 0.189 0.000 1.013 91 T CB 0.901 69.922 68.868 0.255 0.000 1.309 91 T HN 0.395 nan 8.240 nan 0.000 0.572 92 R N 0.115 120.673 120.500 0.097 0.000 2.235 92 R HA 0.100 4.440 4.340 0.000 0.000 0.213 92 R C 1.636 177.948 176.300 0.020 0.000 1.059 92 R CA 1.248 57.351 56.100 0.004 0.000 0.997 92 R CB 0.006 30.216 30.300 -0.150 0.000 0.884 92 R HN 0.705 nan 8.270 nan 0.000 0.462 93 E N -1.687 118.541 120.200 0.047 0.000 2.500 93 E HA 0.106 4.456 4.350 0.000 0.000 0.217 93 E C -0.386 176.147 176.600 -0.112 0.000 0.848 93 E CA 0.080 56.443 56.400 -0.062 0.000 1.217 93 E CB 0.821 30.380 29.700 -0.234 0.000 1.217 93 E HN 0.380 nan 8.360 nan 0.000 0.573 94 H N -0.840 118.410 119.070 0.300 0.000 2.865 94 H HA 0.481 5.037 4.556 0.000 0.000 0.372 94 H C -0.840 174.574 175.328 0.144 0.000 1.173 94 H CA -0.782 55.404 56.048 0.229 0.000 1.147 94 H CB 2.282 32.221 29.762 0.295 0.000 1.805 94 H HN -0.193 nan 8.280 nan 0.000 0.553 95 T N 0.906 115.522 114.554 0.103 0.000 2.903 95 T HA 0.776 5.126 4.350 0.000 0.000 0.299 95 T C -1.064 173.275 174.700 -0.602 0.000 1.093 95 T CA -0.758 61.219 62.100 -0.205 0.000 1.002 95 T CB 1.786 70.586 68.868 -0.113 0.000 1.127 95 T HN 0.760 nan 8.240 nan 0.000 0.488 96 A N 1.796 123.968 122.820 -1.080 0.000 2.574 96 A HA 0.791 5.111 4.320 0.000 0.000 0.297 96 A C -2.291 174.573 177.584 -1.200 0.000 1.062 96 A CA -0.780 50.438 52.037 -1.364 0.000 0.686 96 A CB 1.233 18.940 19.000 -2.156 0.000 1.285 96 A HN 0.743 nan 8.150 nan 0.000 0.403 97 Y N 0.636 120.636 120.300 -0.499 0.000 2.373 97 Y HA 0.637 5.187 4.550 0.000 0.000 0.336 97 Y C -0.477 175.338 175.900 -0.141 0.000 0.979 97 Y CA -0.488 57.507 58.100 -0.176 0.000 1.080 97 Y CB 1.956 40.417 38.460 0.001 0.000 1.190 97 Y HN 0.800 nan 8.280 nan 0.000 0.446 98 Y N 0.553 120.845 120.300 -0.013 0.000 2.609 98 Y HA 0.878 5.428 4.550 0.000 0.000 0.336 98 Y C -1.890 174.036 175.900 0.042 0.000 1.129 98 Y CA -1.956 56.140 58.100 -0.007 0.000 1.040 98 Y CB 1.343 39.781 38.460 -0.036 0.000 1.310 98 Y HN 0.429 nan 8.280 nan 0.000 0.460 99 I N 2.507 123.218 120.570 0.234 0.000 2.608 99 I HA 0.455 4.625 4.170 0.000 0.000 0.295 99 I C -0.955 175.294 176.117 0.221 0.000 1.049 99 I CA -1.155 60.219 61.300 0.125 0.000 1.063 99 I CB 2.415 40.443 38.000 0.047 0.000 1.248 99 I HN 0.577 nan 8.210 nan 0.000 0.424 100 K N 4.519 125.036 120.400 0.195 0.000 2.235 100 K HA 0.861 5.181 4.320 0.000 0.000 0.266 100 K C -0.903 175.784 176.600 0.146 0.000 0.980 100 K CA -0.433 55.968 56.287 0.190 0.000 0.849 100 K CB 2.308 34.926 32.500 0.197 0.000 1.098 100 K HN 0.742 nan 8.250 nan 0.000 0.445 101 A N 2.708 125.594 122.820 0.110 0.000 2.581 101 A HA 0.467 4.787 4.320 0.000 0.000 0.290 101 A C -1.370 176.252 177.584 0.064 0.000 1.119 101 A CA -0.875 51.209 52.037 0.077 0.000 0.670 101 A CB 0.700 19.730 19.000 0.049 0.000 1.280 101 A HN 0.598 nan 8.150 nan 0.000 0.425 102 L N 1.314 122.565 121.223 0.047 0.000 2.453 102 L HA 0.140 4.480 4.340 0.000 0.000 0.272 102 L C 1.558 178.450 176.870 0.037 0.000 1.182 102 L CA -0.274 54.589 54.840 0.038 0.000 0.858 102 L CB 0.966 43.042 42.059 0.028 0.000 1.120 102 L HN 0.899 nan 8.230 nan 0.000 0.474 103 S N 1.669 117.390 115.700 0.036 0.000 2.387 103 S HA -0.228 4.242 4.470 0.000 0.000 0.230 103 S C 1.712 176.331 174.600 0.032 0.000 1.035 103 S CA 1.960 60.182 58.200 0.036 0.000 1.014 103 S CB -0.210 63.009 63.200 0.032 0.000 0.836 103 S HN 0.739 nan 8.310 nan 0.000 0.466 104 K N 1.019 121.435 120.400 0.026 0.000 2.283 104 K HA -0.036 4.284 4.320 0.000 0.000 0.202 104 K C 0.420 177.033 176.600 0.022 0.000 1.048 104 K CA 1.445 57.745 56.287 0.022 0.000 0.948 104 K CB -0.129 32.381 32.500 0.018 0.000 0.742 104 K HN 0.161 nan 8.250 nan 0.000 0.458 105 D N 0.946 121.359 120.400 0.021 0.000 2.325 105 D HA 0.000 4.640 4.640 0.000 0.000 0.225 105 D C 1.412 177.725 176.300 0.021 0.000 1.096 105 D CA -0.000 54.009 54.000 0.016 0.000 0.844 105 D CB 0.324 41.129 40.800 0.008 0.000 0.925 105 D HN 0.116 nan 8.370 nan 0.000 0.513 106 L N 1.628 122.871 121.223 0.033 0.000 2.051 106 L HA -0.130 4.210 4.340 0.000 0.000 0.214 106 L C -0.900 175.995 176.870 0.042 0.000 1.076 106 L CA 2.218 57.085 54.840 0.044 0.000 0.758 106 L CB -1.119 40.970 42.059 0.050 0.000 0.890 106 L HN -0.034 nan 8.230 nan 0.000 0.433 107 P HA -0.201 nan 4.420 nan 0.000 0.214 107 P C 1.449 178.748 177.300 -0.001 0.000 1.163 107 P CA 1.470 64.600 63.100 0.051 0.000 0.883 107 P CB -0.041 31.693 31.700 0.057 0.000 0.788 108 K N 0.066 120.458 120.400 -0.014 0.000 2.147 108 K HA -0.050 4.270 4.320 0.000 0.000 0.205 108 K C 1.862 178.420 176.600 -0.071 0.000 1.049 108 K CA 1.630 57.886 56.287 -0.051 0.000 0.936 108 K CB -1.232 31.247 32.500 -0.035 0.000 0.722 108 K HN -0.050 nan 8.250 nan 0.000 0.446 109 A N -0.011 122.790 122.820 -0.031 0.000 1.873 109 A HA -0.088 4.232 4.320 0.000 0.000 0.215 109 A C 2.302 179.881 177.584 -0.008 0.000 1.186 109 A CA 1.789 53.817 52.037 -0.013 0.000 0.616 109 A CB -0.792 18.225 19.000 0.027 0.000 0.823 109 A HN 0.101 nan 8.150 nan 0.000 0.442 110 V N 0.148 120.066 119.914 0.008 0.000 2.407 110 V HA -0.265 3.855 4.120 0.000 0.000 0.248 110 V C 2.502 178.504 176.094 -0.152 0.000 1.055 110 V CA 2.302 64.638 62.300 0.060 0.000 1.049 110 V CB -0.687 31.224 31.823 0.147 0.000 0.662 110 V HN 0.755 nan 8.190 nan 0.000 0.455 111 E N 0.179 120.126 120.200 -0.421 0.000 2.031 111 E HA -0.203 4.147 4.350 0.000 0.000 0.193 111 E C 2.272 178.667 176.600 -0.342 0.000 0.994 111 E CA 1.398 57.370 56.400 -0.713 0.000 0.800 111 E CB -0.139 29.219 29.700 -0.569 0.000 0.752 111 E HN 0.554 nan 8.360 nan 0.000 0.447 112 L N 0.719 121.824 121.223 -0.197 0.000 2.042 112 L HA -0.243 4.097 4.340 0.000 0.000 0.210 112 L C 2.672 179.489 176.870 -0.090 0.000 1.076 112 L CA 0.968 55.732 54.840 -0.127 0.000 0.749 112 L CB -0.453 41.544 42.059 -0.103 0.000 0.893 112 L HN 0.272 nan 8.230 nan 0.000 0.432 113 L N -0.510 120.693 121.223 -0.032 0.000 2.017 113 L HA -0.199 4.142 4.340 0.000 0.000 0.208 113 L C 2.914 179.802 176.870 0.029 0.000 1.073 113 L CA 1.203 56.089 54.840 0.075 0.000 0.745 113 L CB -0.710 41.491 42.059 0.236 0.000 0.894 113 L HN 0.246 nan 8.230 nan 0.000 0.432 114 A N -0.217 122.485 122.820 -0.198 0.000 1.908 114 A HA -0.300 4.020 4.320 0.000 0.000 0.218 114 A C 1.990 179.387 177.584 -0.312 0.000 1.181 114 A CA 2.198 53.831 52.037 -0.673 0.000 0.627 114 A CB -0.663 17.716 19.000 -1.035 0.000 0.818 114 A HN 0.429 nan 8.150 nan 0.000 0.445 115 D N -0.138 120.132 120.400 -0.217 0.000 2.097 115 D HA -0.124 4.516 4.640 0.000 0.000 0.195 115 D C 1.747 177.995 176.300 -0.088 0.000 0.989 115 D CA 1.398 55.318 54.000 -0.133 0.000 0.827 115 D CB -0.246 40.487 40.800 -0.112 0.000 0.966 115 D HN 0.486 nan 8.370 nan 0.000 0.456 116 I N -0.354 120.173 120.570 -0.071 0.000 2.142 116 I HA -0.226 3.944 4.170 0.000 0.000 0.240 116 I C 2.383 178.449 176.117 -0.085 0.000 1.078 116 I CA 0.623 61.887 61.300 -0.061 0.000 1.343 116 I CB -0.112 37.868 38.000 -0.032 0.000 1.046 116 I HN -0.068 nan 8.210 nan 0.000 0.405 117 V N 0.101 119.988 119.914 -0.046 0.000 2.913 117 V HA -0.218 3.902 4.120 0.000 0.000 0.260 117 V C 1.942 178.085 176.094 0.081 0.000 1.098 117 V CA 1.638 63.971 62.300 0.054 0.000 1.121 117 V CB -0.521 31.412 31.823 0.182 0.000 0.714 117 V HN 0.522 nan 8.190 nan 0.000 0.487 118 Q N -1.194 118.606 119.800 -0.000 0.000 2.422 118 Q HA 0.187 4.527 4.340 0.000 0.000 0.255 118 Q C 0.665 176.650 176.000 -0.026 0.000 0.864 118 Q CA 0.159 55.959 55.803 -0.004 0.000 0.968 118 Q CB 0.380 29.095 28.738 -0.038 0.000 1.130 118 Q HN 0.515 nan 8.270 nan 0.000 0.556 119 N N 0.253 118.927 118.700 -0.043 0.000 2.389 119 N HA 0.118 4.858 4.740 0.000 0.000 0.260 119 N C -0.839 174.647 175.510 -0.040 0.000 1.191 119 N CA -0.056 52.970 53.050 -0.040 0.000 0.885 119 N CB 0.668 39.129 38.487 -0.043 0.000 1.162 119 N HN 0.089 nan 8.380 nan 0.000 0.512 120 C N 1.190 120.462 119.300 -0.046 0.000 2.633 120 C HA 0.061 4.521 4.460 0.000 0.000 0.415 120 C C 2.185 177.151 174.990 -0.039 0.000 1.393 120 C CA 0.153 59.143 59.018 -0.047 0.000 1.700 120 C CB -0.722 26.977 27.740 -0.069 0.000 2.541 120 C HN 0.484 nan 8.230 nan 0.000 0.603 121 S N 4.375 120.058 115.700 -0.028 0.000 2.348 121 S HA -0.066 4.404 4.470 0.000 0.000 0.221 121 S C 0.992 175.577 174.600 -0.025 0.000 1.033 121 S CA 1.138 59.325 58.200 -0.023 0.000 1.010 121 S CB -0.351 62.841 63.200 -0.014 0.000 0.891 121 S HN 0.889 nan 8.310 nan 0.000 0.442 122 L N 0.874 122.084 121.223 -0.021 0.000 3.597 122 L HA -0.174 4.166 4.340 0.000 0.000 0.440 122 L C 0.049 176.907 176.870 -0.020 0.000 1.277 122 L CA -0.419 54.409 54.840 -0.021 0.000 0.852 122 L CB -1.879 40.154 42.059 -0.043 0.000 1.708 122 L HN 0.262 nan 8.230 nan 0.000 0.885 123 E N 0.899 121.094 120.200 -0.007 0.000 2.437 123 E HA -0.019 4.331 4.350 0.000 0.000 0.263 123 E C 1.210 177.807 176.600 -0.006 0.000 1.030 123 E CA 0.275 56.671 56.400 -0.007 0.000 0.934 123 E CB 0.573 30.273 29.700 0.001 0.000 0.943 123 E HN 0.200 nan 8.360 nan 0.000 0.444 124 D N 1.523 121.916 120.400 -0.012 0.000 2.144 124 D HA -0.152 4.488 4.640 0.000 0.000 0.199 124 D C 1.602 177.902 176.300 0.001 0.000 0.984 124 D CA 1.718 55.710 54.000 -0.014 0.000 0.834 124 D CB 0.025 40.815 40.800 -0.018 0.000 0.955 124 D HN 0.515 nan 8.370 nan 0.000 0.465 125 S N 0.302 116.006 115.700 0.006 0.000 2.428 125 S HA -0.164 4.306 4.470 0.000 0.000 0.230 125 S C 1.935 176.551 174.600 0.027 0.000 1.014 125 S CA 0.715 58.923 58.200 0.014 0.000 0.957 125 S CB 0.028 63.233 63.200 0.009 0.000 0.784 125 S HN 0.016 nan 8.310 nan 0.000 0.499 126 Q N 1.391 121.209 119.800 0.031 0.000 2.137 126 Q HA 0.228 4.568 4.340 0.000 0.000 0.198 126 Q C 1.853 177.906 176.000 0.088 0.000 0.960 126 Q CA 1.319 57.150 55.803 0.047 0.000 0.847 126 Q CB -0.582 28.181 28.738 0.041 0.000 0.915 126 Q HN 0.690 nan 8.270 nan 0.000 0.448 127 I N 0.492 121.117 120.570 0.091 0.000 2.361 127 I HA -0.223 3.947 4.170 0.000 0.000 0.251 127 I C 1.806 178.040 176.117 0.195 0.000 1.133 127 I CA 0.977 62.376 61.300 0.166 0.000 1.413 127 I CB -0.134 37.866 38.000 0.000 0.000 1.073 127 I HN 0.211 nan 8.210 nan 0.000 0.424 128 E N 0.904 121.162 120.200 0.097 0.000 2.152 128 E HA -0.144 4.206 4.350 0.000 0.000 0.192 128 E C 2.089 178.729 176.600 0.068 0.000 0.983 128 E CA 0.907 57.356 56.400 0.081 0.000 0.818 128 E CB -0.053 29.671 29.700 0.040 0.000 0.758 128 E HN 0.470 nan 8.360 nan 0.000 0.467 129 K N 0.629 121.062 120.400 0.055 0.000 2.025 129 K HA -0.099 4.221 4.320 0.000 0.000 0.207 129 K C 1.928 178.531 176.600 0.005 0.000 1.049 129 K CA 0.889 57.193 56.287 0.029 0.000 0.933 129 K CB 0.072 32.588 32.500 0.027 0.000 0.714 129 K HN -0.048 nan 8.250 nan 0.000 0.438 130 E N 0.666 120.873 120.200 0.011 0.000 2.204 130 E HA -0.165 4.185 4.350 0.000 0.000 0.195 130 E C 1.876 178.290 176.600 -0.311 0.000 0.990 130 E CA 0.781 57.098 56.400 -0.139 0.000 0.821 130 E CB -0.105 29.510 29.700 -0.140 0.000 0.750 130 E HN 0.226 nan 8.360 nan 0.000 0.477 131 R N 0.813 121.274 120.500 -0.065 0.000 2.091 131 R HA -0.148 4.192 4.340 0.000 0.000 0.238 131 R C 1.556 177.801 176.300 -0.093 0.000 1.136 131 R CA 1.626 57.713 56.100 -0.021 0.000 0.959 131 R CB 0.077 30.481 30.300 0.175 0.000 0.856 131 R HN 0.106 nan 8.270 nan 0.000 0.437 132 D N -0.445 119.922 120.400 -0.056 0.000 2.149 132 D HA -0.107 4.533 4.640 0.000 0.000 0.201 132 D C 1.922 178.181 176.300 -0.068 0.000 0.972 132 D CA 1.011 54.984 54.000 -0.044 0.000 0.835 132 D CB 0.045 40.835 40.800 -0.016 0.000 0.966 132 D HN 0.103 nan 8.370 nan 0.000 0.476 133 V N 1.594 121.450 119.914 -0.097 0.000 2.295 133 V HA -0.213 3.907 4.120 0.000 0.000 0.246 133 V C 2.555 178.577 176.094 -0.119 0.000 1.049 133 V CA 1.097 63.353 62.300 -0.074 0.000 1.024 133 V CB -0.306 31.499 31.823 -0.030 0.000 0.648 133 V HN 0.157 nan 8.190 nan 0.000 0.447 134 I N -0.531 119.854 120.570 -0.307 0.000 2.226 134 I HA -0.264 3.906 4.170 0.000 0.000 0.245 134 I C 2.319 178.370 176.117 -0.109 0.000 1.100 134 I CA 1.562 62.683 61.300 -0.297 0.000 1.374 134 I CB -0.315 37.362 38.000 -0.538 0.000 1.057 134 I HN 0.256 nan 8.210 nan 0.000 0.413 135 L N -0.071 121.094 121.223 -0.097 0.000 2.083 135 L HA -0.257 4.083 4.340 0.000 0.000 0.209 135 L C 2.621 179.478 176.870 -0.022 0.000 1.083 135 L CA 1.459 56.273 54.840 -0.043 0.000 0.752 135 L CB -0.516 41.526 42.059 -0.029 0.000 0.899 135 L HN 0.312 nan 8.230 nan 0.000 0.433 136 Q N -0.329 119.459 119.800 -0.020 0.000 2.079 136 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 136 Q C 2.111 178.119 176.000 0.013 0.000 0.974 136 Q CA 1.425 57.228 55.803 -0.001 0.000 0.840 136 Q CB 0.024 28.764 28.738 0.003 0.000 0.898 136 Q HN 0.517 nan 8.270 nan 0.000 0.430 137 E N 0.332 120.548 120.200 0.027 0.000 2.150 137 E HA -0.155 4.195 4.350 0.000 0.000 0.193 137 E C 1.981 178.597 176.600 0.028 0.000 0.985 137 E CA 0.631 57.066 56.400 0.057 0.000 0.814 137 E CB 0.003 29.788 29.700 0.142 0.000 0.752 137 E HN 0.336 nan 8.360 nan 0.000 0.466 138 L N 0.917 122.144 121.223 0.006 0.000 2.046 138 L HA -0.229 4.111 4.340 0.000 0.000 0.208 138 L C 2.558 179.421 176.870 -0.012 0.000 1.077 138 L CA 1.214 56.043 54.840 -0.019 0.000 0.747 138 L CB -0.412 41.632 42.059 -0.026 0.000 0.896 138 L HN 0.179 nan 8.230 nan 0.000 0.432 139 Q N -0.073 119.726 119.800 -0.001 0.000 2.124 139 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 139 Q C 2.024 178.028 176.000 0.007 0.000 0.977 139 Q CA 1.526 57.332 55.803 0.005 0.000 0.850 139 Q CB -0.129 28.614 28.738 0.009 0.000 0.901 139 Q HN 0.610 nan 8.270 nan 0.000 0.429 140 E N 0.775 120.981 120.200 0.010 0.000 2.047 140 E HA -0.141 4.209 4.350 0.000 0.000 0.191 140 E C 1.809 178.410 176.600 0.003 0.000 0.987 140 E CA 0.806 57.213 56.400 0.012 0.000 0.799 140 E CB -0.060 29.653 29.700 0.020 0.000 0.752 140 E HN 0.314 nan 8.360 nan 0.000 0.449 141 N N 1.342 120.037 118.700 -0.009 0.000 2.205 141 N HA -0.148 4.592 4.740 0.000 0.000 0.186 141 N C 1.177 176.664 175.510 -0.038 0.000 1.015 141 N CA 1.003 54.035 53.050 -0.031 0.000 0.862 141 N CB -0.278 38.174 38.487 -0.058 0.000 0.986 141 N HN 0.142 nan 8.380 nan 0.000 0.429 142 D N -0.412 119.973 120.400 -0.025 0.000 2.263 142 D HA -0.087 4.553 4.640 0.000 0.000 0.208 142 D C 1.720 178.036 176.300 0.027 0.000 0.971 142 D CA 1.120 55.113 54.000 -0.012 0.000 0.867 142 D CB -0.275 40.532 40.800 0.012 0.000 0.929 142 D HN 0.465 nan 8.370 nan 0.000 0.492 143 T N -3.158 111.406 114.554 0.018 0.000 3.100 143 T HA 0.046 4.396 4.350 0.000 0.000 0.253 143 T C 1.001 175.706 174.700 0.008 0.000 1.118 143 T CA -0.203 61.910 62.100 0.021 0.000 1.058 143 T CB 0.149 69.025 68.868 0.013 0.000 0.953 143 T HN -0.107 nan 8.240 nan 0.000 0.515 144 S N 1.035 116.734 115.700 -0.003 0.000 2.415 144 S HA 0.415 4.885 4.470 0.000 0.000 0.313 144 S C 1.170 175.743 174.600 -0.045 0.000 1.067 144 S CA -0.756 57.434 58.200 -0.017 0.000 1.099 144 S CB -0.078 63.113 63.200 -0.014 0.000 0.991 144 S HN 0.403 nan 8.310 nan 0.000 0.491 145 M N 3.538 123.062 119.600 -0.126 0.000 2.202 145 M HA -0.107 4.373 4.480 0.000 0.000 0.262 145 M C 2.391 178.547 176.300 -0.240 0.000 1.063 145 M CA 1.294 56.445 55.300 -0.248 0.000 1.097 145 M CB -0.238 31.868 32.600 -0.824 0.000 1.382 145 M HN 0.657 nan 8.290 nan 0.000 0.413 146 R N 0.714 121.154 120.500 -0.099 0.000 2.073 146 R HA -0.172 4.168 4.340 0.000 0.000 0.234 146 R C 1.435 177.799 176.300 0.106 0.000 1.134 146 R CA 2.100 58.285 56.100 0.142 0.000 0.952 146 R CB -0.150 30.255 30.300 0.175 0.000 0.850 146 R HN 0.258 nan 8.270 nan 0.000 0.433 147 D N -0.240 120.168 120.400 0.014 0.000 2.097 147 D HA -0.136 4.504 4.640 0.000 0.000 0.195 147 D C 1.927 178.170 176.300 -0.094 0.000 0.989 147 D CA 1.294 55.279 54.000 -0.025 0.000 0.827 147 D CB -0.103 40.659 40.800 -0.063 0.000 0.966 147 D HN 0.046 nan 8.370 nan 0.000 0.456 148 V N 0.248 120.040 119.914 -0.204 0.000 2.255 148 V HA -0.194 3.926 4.120 0.000 0.000 0.247 148 V C 2.465 178.180 176.094 -0.631 0.000 1.051 148 V CA 1.304 63.297 62.300 -0.512 0.000 1.018 148 V CB -0.557 30.876 31.823 -0.650 0.000 0.641 148 V HN 0.110 nan 8.190 nan 0.000 0.445 149 V N -1.008 118.722 119.914 -0.307 0.000 2.515 149 V HA -0.211 3.909 4.120 0.000 0.000 0.250 149 V C 2.146 178.147 176.094 -0.154 0.000 1.058 149 V CA 1.986 64.184 62.300 -0.168 0.000 1.064 149 V CB -0.407 31.440 31.823 0.040 0.000 0.675 149 V HN 0.486 nan 8.190 nan 0.000 0.461 150 F N 0.612 120.515 119.950 -0.077 0.000 2.234 150 F HA -0.070 4.457 4.527 0.000 0.000 0.299 150 F C 2.327 178.192 175.800 0.109 0.000 1.087 150 F CA 1.651 59.647 58.000 -0.007 0.000 1.340 150 F CB -0.431 38.517 39.000 -0.086 0.000 1.031 150 F HN 0.250 nan 8.300 nan 0.000 0.500 151 N N -0.766 118.004 118.700 0.116 0.000 2.188 151 N HA -0.190 4.550 4.740 0.000 0.000 0.184 151 N C 1.812 177.441 175.510 0.199 0.000 1.018 151 N CA 1.140 54.243 53.050 0.089 0.000 0.858 151 N CB -0.554 37.898 38.487 -0.060 0.000 0.989 151 N HN 0.192 nan 8.380 nan 0.000 0.426 152 Y N 1.042 121.349 120.300 0.012 0.000 2.181 152 Y HA -0.063 4.487 4.550 0.000 0.000 0.288 152 Y C 2.235 178.127 175.900 -0.013 0.000 1.146 152 Y CA 0.138 58.224 58.100 -0.023 0.000 1.164 152 Y CB -1.004 37.418 38.460 -0.063 0.000 0.982 152 Y HN -0.004 nan 8.280 nan 0.000 0.515 153 L N -0.319 120.996 121.223 0.152 0.000 2.042 153 L HA -0.233 4.107 4.340 0.000 0.000 0.210 153 L C 2.102 178.957 176.870 -0.024 0.000 1.076 153 L CA 2.017 56.867 54.840 0.017 0.000 0.749 153 L CB -0.836 41.180 42.059 -0.073 0.000 0.893 153 L HN 0.165 nan 8.230 nan 0.000 0.432 154 H N -0.749 118.374 119.070 0.089 0.000 2.357 154 H HA 0.041 4.597 4.556 0.000 0.000 0.301 154 H C 2.207 177.592 175.328 0.095 0.000 1.082 154 H CA 1.491 57.636 56.048 0.163 0.000 1.342 154 H CB -0.383 29.515 29.762 0.226 0.000 1.389 154 H HN 0.491 nan 8.280 nan 0.000 0.511 155 A N -0.645 122.291 122.820 0.193 0.000 1.940 155 A HA -0.218 4.102 4.320 0.000 0.000 0.219 155 A C 2.412 179.992 177.584 -0.007 0.000 1.176 155 A CA 2.307 54.400 52.037 0.094 0.000 0.631 155 A CB -0.827 18.227 19.000 0.090 0.000 0.814 155 A HN 0.475 nan 8.150 nan 0.000 0.446 156 T N -1.680 112.832 114.554 -0.070 0.000 2.983 156 T HA 0.288 4.638 4.350 0.000 0.000 0.250 156 T C 1.999 176.514 174.700 -0.308 0.000 1.037 156 T CA 1.259 63.261 62.100 -0.163 0.000 1.142 156 T CB -0.340 68.433 68.868 -0.158 0.000 0.876 156 T HN 0.476 nan 8.240 nan 0.000 0.455 157 A N 0.221 122.767 122.820 -0.457 0.000 1.972 157 A HA 0.157 4.477 4.320 0.000 0.000 0.219 157 A C 1.102 178.128 177.584 -0.930 0.000 1.169 157 A CA 1.085 52.539 52.037 -0.971 0.000 0.635 157 A CB -0.513 17.791 19.000 -1.160 0.000 0.810 157 A HN 0.560 nan 8.150 nan 0.000 0.446 158 F N 0.484 120.317 119.950 -0.196 0.000 2.791 158 F HA 0.195 4.722 4.527 0.000 0.000 0.308 158 F C 0.727 176.478 175.800 -0.083 0.000 1.138 158 F CA -1.037 56.900 58.000 -0.105 0.000 1.294 158 F CB -0.340 38.638 39.000 -0.037 0.000 0.975 158 F HN 0.364 nan 8.300 nan 0.000 0.512 159 Q N -0.164 119.636 119.800 0.000 0.000 2.304 159 Q HA 0.290 4.630 4.340 0.000 0.000 0.301 159 Q C 1.166 177.172 176.000 0.010 0.000 1.063 159 Q CA 0.854 56.650 55.803 -0.011 0.000 0.947 159 Q CB 0.374 29.070 28.738 -0.070 0.000 1.201 159 Q HN 0.535 nan 8.270 nan 0.000 0.389 160 G N 1.581 110.386 108.800 0.009 0.000 2.162 160 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 160 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 160 G C 0.159 175.070 174.900 0.019 0.000 0.976 160 G CA 0.484 45.589 45.100 0.009 0.000 0.655 160 G HN 1.253 nan 8.290 nan 0.000 0.533 161 T N -3.939 110.633 114.554 0.030 0.000 2.907 161 T HA 0.738 5.088 4.350 0.000 0.000 0.290 161 T C -1.638 173.050 174.700 -0.020 0.000 1.066 161 T CA -0.914 61.191 62.100 0.009 0.000 1.012 161 T CB 2.699 71.579 68.868 0.021 0.000 1.184 161 T HN -0.149 nan 8.240 nan 0.000 0.522 162 P HA 0.132 nan 4.420 nan 0.000 0.220 162 P C 1.517 178.737 177.300 -0.133 0.000 1.148 162 P CA 0.617 63.665 63.100 -0.087 0.000 0.803 162 P CB 0.004 31.635 31.700 -0.115 0.000 0.782 163 L N -1.480 119.618 121.223 -0.208 0.000 2.465 163 L HA -0.042 4.298 4.340 0.000 0.000 0.224 163 L C 2.130 178.998 176.870 -0.003 0.000 1.145 163 L CA 0.589 55.249 54.840 -0.300 0.000 0.834 163 L CB -0.615 40.974 42.059 -0.784 0.000 0.944 163 L HN -0.017 nan 8.230 nan 0.000 0.451 164 A N -0.832 122.032 122.820 0.074 0.000 2.066 164 A HA -0.077 4.243 4.320 0.000 0.000 0.218 164 A C 1.130 178.757 177.584 0.073 0.000 1.157 164 A CA 0.360 52.480 52.037 0.139 0.000 0.670 164 A CB -0.178 18.875 19.000 0.089 0.000 0.804 164 A HN 0.396 nan 8.150 nan 0.000 0.453 165 Q N 1.006 120.810 119.800 0.007 0.000 2.373 165 Q HA 0.355 4.695 4.340 0.000 0.000 0.255 165 Q C 0.412 176.381 176.000 -0.052 0.000 0.980 165 Q CA 0.048 55.839 55.803 -0.019 0.000 0.882 165 Q CB 0.768 29.487 28.738 -0.031 0.000 1.249 165 Q HN 0.566 nan 8.270 nan 0.000 0.438 166 S N 0.222 115.886 115.700 -0.059 0.000 2.645 166 S HA 0.175 4.645 4.470 0.000 0.000 0.266 166 S C 1.006 175.532 174.600 -0.122 0.000 1.258 166 S CA -0.875 57.262 58.200 -0.105 0.000 0.990 166 S CB 0.974 64.112 63.200 -0.103 0.000 0.967 166 S HN 0.435 nan 8.310 nan 0.000 0.556 167 V N 1.537 121.352 119.914 -0.163 0.000 2.358 167 V HA -0.094 4.026 4.120 0.000 0.000 0.246 167 V C 2.435 178.395 176.094 -0.223 0.000 1.047 167 V CA 2.105 64.312 62.300 -0.155 0.000 1.035 167 V CB -1.238 30.488 31.823 -0.161 0.000 0.658 167 V HN 0.885 nan 8.190 nan 0.000 0.452 168 E N 0.275 120.239 120.200 -0.394 0.000 2.208 168 E HA 0.278 4.628 4.350 0.000 0.000 0.193 168 E C 1.116 177.629 176.600 -0.146 0.000 0.988 168 E CA 0.716 56.837 56.400 -0.466 0.000 0.828 168 E CB -0.245 29.106 29.700 -0.582 0.000 0.763 168 E HN 0.645 nan 8.360 nan 0.000 0.478 169 G N 1.270 110.005 108.800 -0.109 0.000 2.758 169 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 169 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 169 G C -2.577 172.303 174.900 -0.034 0.000 1.389 169 G CA -0.591 44.482 45.100 -0.045 0.000 0.845 169 G HN 0.029 nan 8.290 nan 0.000 0.572 170 P HA 0.226 nan 4.420 nan 0.000 0.271 170 P C 1.262 178.562 177.300 -0.000 0.000 1.218 170 P CA 0.498 63.593 63.100 -0.009 0.000 0.780 170 P CB 1.229 32.928 31.700 -0.003 0.000 0.901 171 S N 0.974 116.673 115.700 -0.002 0.000 2.400 171 S HA -0.218 4.252 4.470 0.000 0.000 0.232 171 S C 1.715 176.324 174.600 0.015 0.000 1.025 171 S CA 1.311 59.513 58.200 0.004 0.000 0.993 171 S CB -0.772 62.429 63.200 0.002 0.000 0.808 171 S HN 0.455 nan 8.310 nan 0.000 0.478 172 E N 2.109 122.317 120.200 0.012 0.000 2.150 172 E HA -0.027 4.323 4.350 0.000 0.000 0.193 172 E C 1.715 178.328 176.600 0.022 0.000 0.985 172 E CA 1.088 57.497 56.400 0.014 0.000 0.814 172 E CB -0.500 29.205 29.700 0.008 0.000 0.752 172 E HN 0.559 nan 8.360 nan 0.000 0.466 173 N N -0.782 117.933 118.700 0.025 0.000 2.216 173 N HA -0.090 4.650 4.740 0.000 0.000 0.183 173 N C 1.666 177.220 175.510 0.073 0.000 1.017 173 N CA 1.098 54.169 53.050 0.035 0.000 0.861 173 N CB -0.216 38.290 38.487 0.030 0.000 0.986 173 N HN 0.031 nan 8.380 nan 0.000 0.428 174 V N 1.179 121.147 119.914 0.090 0.000 2.469 174 V HA -0.193 3.927 4.120 0.000 0.000 0.251 174 V C 2.137 178.331 176.094 0.167 0.000 1.064 174 V CA 1.497 63.893 62.300 0.160 0.000 1.066 174 V CB -0.367 31.494 31.823 0.063 0.000 0.667 174 V HN 0.304 nan 8.190 nan 0.000 0.461 175 R N -0.157 120.393 120.500 0.083 0.000 2.148 175 R HA -0.046 4.294 4.340 0.000 0.000 0.223 175 R C 2.126 178.451 176.300 0.042 0.000 1.088 175 R CA 0.990 57.127 56.100 0.060 0.000 0.985 175 R CB -0.097 30.223 30.300 0.033 0.000 0.880 175 R HN 0.489 nan 8.270 nan 0.000 0.451 176 K N -0.097 120.319 120.400 0.027 0.000 2.370 176 K HA 0.188 4.508 4.320 0.000 0.000 0.194 176 K C 0.286 176.862 176.600 -0.039 0.000 1.070 176 K CA -0.186 56.099 56.287 -0.004 0.000 0.998 176 K CB 0.455 32.954 32.500 -0.003 0.000 0.911 176 K HN -0.005 nan 8.250 nan 0.000 0.533 177 L N 2.922 124.115 121.223 -0.050 0.000 2.578 177 L HA -0.080 4.260 4.340 0.000 0.000 0.279 177 L C 0.518 177.247 176.870 -0.236 0.000 1.227 177 L CA 0.095 54.847 54.840 -0.145 0.000 0.900 177 L CB 0.239 42.183 42.059 -0.193 0.000 1.144 177 L HN 0.204 nan 8.230 nan 0.000 0.496 178 S N 3.165 118.743 115.700 -0.203 0.000 2.689 178 S HA 0.414 4.884 4.470 0.000 0.000 0.306 178 S C 0.745 175.218 174.600 -0.212 0.000 1.104 178 S CA -0.984 57.101 58.200 -0.191 0.000 0.973 178 S CB 1.904 65.039 63.200 -0.108 0.000 1.121 178 S HN 0.666 nan 8.310 nan 0.000 0.523 179 R N 0.306 120.700 120.500 -0.177 0.000 2.103 179 R HA -0.169 4.171 4.340 0.000 0.000 0.242 179 R C 2.250 178.486 176.300 -0.106 0.000 1.142 179 R CA 1.838 57.849 56.100 -0.148 0.000 0.960 179 R CB -1.099 29.140 30.300 -0.101 0.000 0.858 179 R HN 0.843 nan 8.270 nan 0.000 0.439 180 A N 1.169 123.939 122.820 -0.083 0.000 1.883 180 A HA -0.212 4.108 4.320 0.000 0.000 0.217 180 A C 1.730 179.286 177.584 -0.045 0.000 1.186 180 A CA 1.928 53.932 52.037 -0.054 0.000 0.624 180 A CB -0.613 18.361 19.000 -0.043 0.000 0.822 180 A HN 0.407 nan 8.150 nan 0.000 0.444 181 D N 0.094 120.457 120.400 -0.063 0.000 2.123 181 D HA -0.144 4.496 4.640 0.000 0.000 0.196 181 D C 2.019 178.309 176.300 -0.016 0.000 0.992 181 D CA 1.368 55.344 54.000 -0.039 0.000 0.833 181 D CB -0.331 40.426 40.800 -0.073 0.000 0.954 181 D HN 0.481 nan 8.370 nan 0.000 0.455 182 L N 0.784 121.957 121.223 -0.084 0.000 2.027 182 L HA -0.143 4.197 4.340 0.000 0.000 0.206 182 L C 2.849 179.729 176.870 0.017 0.000 1.074 182 L CA 1.634 56.443 54.840 -0.052 0.000 0.745 182 L CB -1.059 40.906 42.059 -0.157 0.000 0.898 182 L HN 0.140 nan 8.230 nan 0.000 0.433 183 T N -2.532 112.006 114.554 -0.027 0.000 2.788 183 T HA -0.258 4.092 4.350 0.000 0.000 0.268 183 T C 1.665 176.361 174.700 -0.006 0.000 1.044 183 T CA 1.482 63.565 62.100 -0.029 0.000 1.139 183 T CB -0.261 68.583 68.868 -0.040 0.000 0.867 183 T HN 0.359 nan 8.240 nan 0.000 0.454 184 E N 0.207 120.416 120.200 0.016 0.000 2.038 184 E HA -0.223 4.127 4.350 0.000 0.000 0.195 184 E C 2.019 178.654 176.600 0.059 0.000 1.000 184 E CA 1.388 57.803 56.400 0.026 0.000 0.803 184 E CB -0.635 29.088 29.700 0.039 0.000 0.750 184 E HN 0.695 nan 8.360 nan 0.000 0.448 185 Y N 0.799 121.106 120.300 0.011 0.000 2.128 185 Y HA -0.235 4.315 4.550 0.000 0.000 0.284 185 Y C 1.877 177.829 175.900 0.086 0.000 1.154 185 Y CA 2.016 60.182 58.100 0.110 0.000 1.149 185 Y CB -0.257 38.254 38.460 0.085 0.000 0.976 185 Y HN 0.076 nan 8.280 nan 0.000 0.505 186 L N -0.275 120.930 121.223 -0.030 0.000 1.994 186 L HA -0.236 4.104 4.340 0.000 0.000 0.208 186 L C 2.885 179.657 176.870 -0.163 0.000 1.071 186 L CA 1.741 56.417 54.840 -0.274 0.000 0.745 186 L CB -0.979 40.915 42.059 -0.275 0.000 0.892 186 L HN 0.404 nan 8.230 nan 0.000 0.431 187 S N -0.149 115.491 115.700 -0.100 0.000 2.383 187 S HA -0.277 4.193 4.470 0.000 0.000 0.229 187 S C 2.152 176.687 174.600 -0.108 0.000 1.030 187 S CA 1.305 59.462 58.200 -0.072 0.000 1.002 187 S CB -0.424 62.743 63.200 -0.055 0.000 0.829 187 S HN 0.374 nan 8.310 nan 0.000 0.467 188 R N -0.363 120.021 120.500 -0.194 0.000 2.153 188 R HA 0.012 4.352 4.340 0.000 0.000 0.218 188 R C 1.803 177.778 176.300 -0.541 0.000 1.072 188 R CA 1.280 57.166 56.100 -0.357 0.000 0.990 188 R CB -0.122 29.909 30.300 -0.447 0.000 0.889 188 R HN 0.618 nan 8.270 nan 0.000 0.452 189 H N -2.168 116.793 119.070 -0.182 0.000 2.788 189 H HA 0.048 4.604 4.556 0.000 0.000 0.262 189 H C -0.025 175.315 175.328 0.019 0.000 0.968 189 H CA 0.115 56.059 56.048 -0.174 0.000 1.218 189 H CB 0.327 29.851 29.762 -0.397 0.000 1.443 189 H HN 0.047 nan 8.280 nan 0.000 0.478 190 Y N 2.934 123.184 120.300 -0.084 0.000 2.724 190 Y HA 0.126 4.676 4.550 0.000 0.000 0.354 190 Y C 0.368 176.261 175.900 -0.012 0.000 1.270 190 Y CA -0.340 57.746 58.100 -0.023 0.000 1.902 190 Y CB -0.417 38.046 38.460 0.004 0.000 1.981 190 Y HN -0.211 nan 8.280 nan 0.000 0.428 191 K N 0.020 120.459 120.400 0.065 0.000 2.221 191 K HA 0.511 4.831 4.320 0.000 0.000 0.258 191 K C 0.973 177.588 176.600 0.026 0.000 0.944 191 K CA -0.151 56.160 56.287 0.039 0.000 0.823 191 K CB 1.978 34.482 32.500 0.007 0.000 1.113 191 K HN 0.349 nan 8.250 nan 0.000 0.431 192 A N 4.597 127.444 122.820 0.045 0.000 1.940 192 A HA -0.159 4.161 4.320 0.000 0.000 0.221 192 A C -0.809 176.781 177.584 0.010 0.000 1.190 192 A CA 1.804 53.863 52.037 0.038 0.000 0.647 192 A CB -1.263 17.770 19.000 0.055 0.000 0.821 192 A HN 0.536 nan 8.150 nan 0.000 0.457 193 P HA -0.055 nan 4.420 nan 0.000 0.234 193 P C 0.868 178.169 177.300 0.000 0.000 1.167 193 P CA 0.754 63.857 63.100 0.006 0.000 0.763 193 P CB 0.099 31.805 31.700 0.011 0.000 0.835 194 R N -1.637 118.857 120.500 -0.010 0.000 2.509 194 R HA 0.361 4.701 4.340 0.000 0.000 0.300 194 R C 0.462 176.739 176.300 -0.038 0.000 0.985 194 R CA 0.141 56.229 56.100 -0.021 0.000 1.092 194 R CB 0.165 30.439 30.300 -0.043 0.000 1.237 194 R HN 0.316 nan 8.270 nan 0.000 0.546 195 M N 0.455 120.033 119.600 -0.036 0.000 2.602 195 M HA 0.435 4.915 4.480 0.000 0.000 0.312 195 M C -0.842 175.436 176.300 -0.037 0.000 1.181 195 M CA -1.005 54.269 55.300 -0.045 0.000 0.910 195 M CB 3.078 35.639 32.600 -0.065 0.000 1.723 195 M HN -0.329 nan 8.290 nan 0.000 0.459 196 V N 2.639 122.549 119.914 -0.006 0.000 2.577 196 V HA 0.416 4.536 4.120 0.000 0.000 0.303 196 V C -1.241 174.859 176.094 0.011 0.000 1.042 196 V CA -0.757 61.536 62.300 -0.011 0.000 0.872 196 V CB 2.057 33.876 31.823 -0.007 0.000 0.998 196 V HN 0.668 nan 8.190 nan 0.000 0.423 197 L N 5.361 126.533 121.223 -0.084 0.000 2.255 197 L HA 0.873 5.213 4.340 0.000 0.000 0.289 197 L C 0.219 177.091 176.870 0.003 0.000 1.046 197 L CA 0.178 54.958 54.840 -0.100 0.000 0.816 197 L CB 0.623 42.496 42.059 -0.310 0.000 1.197 197 L HN 0.787 nan 8.230 nan 0.000 0.427 198 A N 4.353 127.234 122.820 0.102 0.000 2.356 198 A HA 1.016 5.336 4.320 0.000 0.000 0.323 198 A C -0.867 176.771 177.584 0.089 0.000 1.119 198 A CA -0.028 52.028 52.037 0.032 0.000 0.790 198 A CB 1.533 20.438 19.000 -0.160 0.000 1.273 198 A HN 1.216 nan 8.150 nan 0.000 0.452 199 A N -0.141 122.705 122.820 0.043 0.000 2.589 199 A HA 0.877 5.197 4.320 0.000 0.000 0.296 199 A C -0.664 176.938 177.584 0.031 0.000 1.062 199 A CA 0.129 52.205 52.037 0.066 0.000 0.686 199 A CB 1.200 20.248 19.000 0.080 0.000 1.282 199 A HN 2.545 nan 8.150 nan 0.000 0.404 200 A N 0.487 123.327 122.820 0.033 0.000 2.455 200 A HA 1.037 5.357 4.320 0.000 0.000 0.300 200 A C 0.185 177.785 177.584 0.026 0.000 1.040 200 A CA 0.275 52.320 52.037 0.013 0.000 0.697 200 A CB 1.198 20.188 19.000 -0.017 0.000 1.265 200 A HN 2.898 nan 8.150 nan 0.000 0.407 201 G N -0.051 108.762 108.800 0.022 0.000 2.302 201 G HA2 0.480 4.440 3.960 0.000 0.000 0.276 201 G HA3 0.480 4.440 3.960 0.000 0.000 0.276 201 G C 0.219 175.135 174.900 0.027 0.000 1.316 201 G CA 0.017 45.132 45.100 0.025 0.000 0.988 201 G HN 1.813 nan 8.290 nan 0.000 0.479 202 G N 0.528 109.345 108.800 0.028 0.000 2.916 202 G HA2 0.674 4.634 3.960 0.000 0.000 0.280 202 G HA3 0.674 4.634 3.960 0.000 0.000 0.280 202 G C -0.043 174.876 174.900 0.031 0.000 0.758 202 G CA 1.051 46.166 45.100 0.026 0.000 1.993 202 G HN 1.744 nan 8.290 nan 0.000 0.564 203 L N -2.140 119.104 121.223 0.035 0.000 2.540 203 L HA 0.760 5.100 4.340 0.000 0.000 0.256 203 L C -0.812 176.086 176.870 0.047 0.000 1.001 203 L CA -1.263 53.601 54.840 0.040 0.000 0.843 203 L CB 1.541 43.628 42.059 0.047 0.000 1.436 203 L HN 0.129 nan 8.230 nan 0.000 0.410 204 E N -0.223 120.006 120.200 0.048 0.000 2.202 204 E HA 0.233 4.583 4.350 0.000 0.000 0.272 204 E C -0.333 176.318 176.600 0.085 0.000 0.951 204 E CA -0.790 55.648 56.400 0.064 0.000 0.813 204 E CB 1.922 31.651 29.700 0.049 0.000 1.151 204 E HN 0.802 nan 8.360 nan 0.000 0.398 205 H N 3.654 122.729 119.070 0.009 0.000 2.319 205 H HA -0.181 4.375 4.556 0.000 0.000 0.299 205 H C 2.095 177.431 175.328 0.013 0.000 1.092 205 H CA 2.673 58.725 56.048 0.007 0.000 1.302 205 H CB 0.252 30.013 29.762 -0.001 0.000 1.373 205 H HN 0.556 nan 8.280 nan 0.000 0.497 206 R N 0.138 120.642 120.500 0.007 0.000 2.103 206 R HA -0.201 4.139 4.340 0.000 0.000 0.242 206 R C 2.400 178.660 176.300 -0.067 0.000 1.142 206 R CA 1.978 58.048 56.100 -0.050 0.000 0.960 206 R CB -0.626 29.681 30.300 0.013 0.000 0.858 206 R HN 0.462 nan 8.270 nan 0.000 0.439 207 Q N 0.573 120.356 119.800 -0.028 0.000 2.079 207 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 207 Q C 2.136 178.124 176.000 -0.020 0.000 0.974 207 Q CA 1.426 57.223 55.803 -0.010 0.000 0.840 207 Q CB -0.007 28.740 28.738 0.014 0.000 0.898 207 Q HN 0.392 nan 8.270 nan 0.000 0.430 208 L N 0.585 121.777 121.223 -0.051 0.000 2.046 208 L HA -0.166 4.174 4.340 0.000 0.000 0.208 208 L C 2.164 178.983 176.870 -0.084 0.000 1.077 208 L CA 1.334 56.146 54.840 -0.045 0.000 0.747 208 L CB -0.721 41.306 42.059 -0.054 0.000 0.896 208 L HN 0.295 nan 8.230 nan 0.000 0.432 209 L N -0.138 120.954 121.223 -0.218 0.000 2.042 209 L HA -0.231 4.109 4.340 0.000 0.000 0.210 209 L C 2.136 178.967 176.870 -0.064 0.000 1.076 209 L CA 2.241 56.966 54.840 -0.191 0.000 0.749 209 L CB -1.057 40.831 42.059 -0.285 0.000 0.893 209 L HN 0.530 nan 8.230 nan 0.000 0.432 210 D N -0.910 119.460 120.400 -0.049 0.000 2.087 210 D HA -0.242 4.398 4.640 0.000 0.000 0.192 210 D C 2.211 178.520 176.300 0.015 0.000 0.993 210 D CA 1.955 55.946 54.000 -0.016 0.000 0.828 210 D CB -0.183 40.611 40.800 -0.010 0.000 0.968 210 D HN 0.408 nan 8.370 nan 0.000 0.448 211 L N -0.038 121.221 121.223 0.060 0.000 2.083 211 L HA -0.120 4.220 4.340 0.000 0.000 0.209 211 L C 2.608 179.624 176.870 0.244 0.000 1.083 211 L CA 1.085 56.025 54.840 0.167 0.000 0.752 211 L CB -0.563 41.619 42.059 0.204 0.000 0.899 211 L HN 0.116 nan 8.230 nan 0.000 0.433 212 A N -0.415 122.518 122.820 0.189 0.000 1.898 212 A HA -0.227 4.093 4.320 0.000 0.000 0.216 212 A C 2.242 179.956 177.584 0.218 0.000 1.181 212 A CA 1.380 53.580 52.037 0.272 0.000 0.620 212 A CB -0.434 18.616 19.000 0.083 0.000 0.819 212 A HN 0.438 nan 8.150 nan 0.000 0.442 213 Q N -0.653 119.199 119.800 0.086 0.000 2.096 213 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 213 Q C 2.186 178.186 176.000 -0.000 0.000 0.982 213 Q CA 1.879 57.706 55.803 0.041 0.000 0.850 213 Q CB -0.172 28.569 28.738 0.004 0.000 0.901 213 Q HN 0.739 nan 8.270 nan 0.000 0.422 214 K N -0.371 119.987 120.400 -0.070 0.000 2.103 214 K HA -0.141 4.179 4.320 0.000 0.000 0.204 214 K C 1.495 177.882 176.600 -0.355 0.000 1.052 214 K CA 1.151 57.285 56.287 -0.254 0.000 0.945 214 K CB 0.192 32.438 32.500 -0.425 0.000 0.722 214 K HN 0.322 nan 8.250 nan 0.000 0.443 215 H N -1.925 117.149 119.070 0.006 0.000 2.654 215 H HA 0.089 4.645 4.556 0.000 0.000 0.264 215 H C 0.625 175.762 175.328 -0.318 0.000 0.954 215 H CA 0.459 56.411 56.048 -0.160 0.000 1.199 215 H CB 0.487 30.104 29.762 -0.242 0.000 1.446 215 H HN 0.159 nan 8.280 nan 0.000 0.516 216 F N 0.169 120.177 119.950 0.098 0.000 2.682 216 F HA 0.184 4.711 4.527 0.000 0.000 0.308 216 F C 2.101 177.921 175.800 0.033 0.000 1.093 216 F CA -0.058 57.980 58.000 0.064 0.000 1.244 216 F CB 0.608 39.645 39.000 0.061 0.000 1.052 216 F HN -0.104 nan 8.300 nan 0.000 0.573 217 S N 0.273 116.058 115.700 0.142 0.000 2.382 217 S HA -0.159 4.311 4.470 0.000 0.000 0.228 217 S C 2.432 177.068 174.600 0.060 0.000 1.027 217 S CA 1.467 59.717 58.200 0.083 0.000 0.991 217 S CB -0.716 62.506 63.200 0.036 0.000 0.823 217 S HN 0.526 nan 8.310 nan 0.000 0.469 218 G N 0.894 109.717 108.800 0.039 0.000 2.598 218 G HA2 0.024 3.984 3.960 0.000 0.000 0.215 218 G HA3 0.024 3.984 3.960 0.000 0.000 0.215 218 G C 0.400 175.325 174.900 0.041 0.000 1.131 218 G CA -0.144 44.970 45.100 0.024 0.000 0.785 218 G HN 0.360 nan 8.290 nan 0.000 0.539 219 L N 1.969 123.239 121.223 0.078 0.000 2.559 219 L HA 0.272 4.612 4.340 0.000 0.000 0.274 219 L C 0.921 177.835 176.870 0.074 0.000 1.205 219 L CA -0.468 54.432 54.840 0.101 0.000 0.907 219 L CB 0.516 42.690 42.059 0.192 0.000 1.153 219 L HN 0.018 nan 8.230 nan 0.000 0.490 220 S N 3.154 118.888 115.700 0.056 0.000 2.552 220 S HA 0.309 4.779 4.470 0.000 0.000 0.289 220 S C 1.002 175.625 174.600 0.037 0.000 1.304 220 S CA 0.153 58.376 58.200 0.038 0.000 1.063 220 S CB 0.366 63.581 63.200 0.025 0.000 0.848 220 S HN 0.925 nan 8.310 nan 0.000 0.499 221 G N 3.289 112.105 108.800 0.027 0.000 3.690 221 G HA2 0.443 4.403 3.960 0.000 0.000 0.283 221 G HA3 0.443 4.403 3.960 0.000 0.000 0.283 221 G C -0.276 174.631 174.900 0.013 0.000 1.057 221 G CA -0.250 44.863 45.100 0.022 0.000 0.821 221 G HN 0.715 nan 8.290 nan 0.000 0.526 222 T N -1.851 112.708 114.554 0.007 0.000 2.802 222 T HA 0.562 4.912 4.350 0.000 0.000 0.311 222 T C -1.473 173.221 174.700 -0.010 0.000 1.405 222 T CA -0.077 62.023 62.100 -0.000 0.000 1.016 222 T CB 1.445 70.314 68.868 0.001 0.000 1.352 222 T HN 0.634 nan 8.240 nan 0.000 0.498 223 Y N 0.536 120.826 120.300 -0.017 0.000 2.555 223 Y HA 0.589 5.139 4.550 0.000 0.000 0.307 223 Y C -0.082 175.802 175.900 -0.027 0.000 1.138 223 Y CA -1.591 56.492 58.100 -0.030 0.000 1.335 223 Y CB -0.893 37.534 38.460 -0.054 0.000 1.115 223 Y HN 1.019 nan 8.280 nan 0.000 0.565 224 D N 0.090 120.480 120.400 -0.017 0.000 4.556 224 D HA -0.068 4.572 4.640 0.000 0.000 0.303 224 D C 1.176 177.472 176.300 -0.008 0.000 2.368 224 D CA 2.184 56.177 54.000 -0.012 0.000 1.145 224 D CB -0.481 40.309 40.800 -0.016 0.000 1.097 224 D HN 1.266 nan 8.370 nan 0.000 1.280 225 E N -0.763 119.435 120.200 -0.004 0.000 2.166 225 E HA 0.324 4.674 4.350 0.000 0.000 0.192 225 E C 1.578 178.180 176.600 0.003 0.000 0.967 225 E CA 1.586 57.987 56.400 0.001 0.000 0.840 225 E CB -0.599 29.104 29.700 0.003 0.000 0.795 225 E HN 0.729 nan 8.360 nan 0.000 0.470 226 D N -0.566 119.835 120.400 0.001 0.000 2.388 226 D HA 0.653 5.293 4.640 0.000 0.000 0.221 226 D C 1.661 177.959 176.300 -0.002 0.000 1.133 226 D CA 0.887 54.890 54.000 0.005 0.000 0.831 226 D CB 0.020 nan 40.800 nan 0.000 0.962 226 D HN 0.574 nan 8.370 nan 0.000 0.502 227 A N -0.243 122.569 122.820 -0.014 0.000 1.871 227 A HA 0.338 4.658 4.320 0.000 0.000 0.211 227 A C 1.788 179.345 177.584 -0.046 0.000 1.207 227 A CA 0.689 52.702 52.037 -0.039 0.000 0.620 227 A CB -0.420 nan 19.000 nan 0.000 0.860 227 A HN 0.871 nan 8.150 nan 0.000 0.450 228 V N 4.141 124.041 119.914 -0.023 0.000 2.655 228 V HA 0.045 4.165 4.120 0.000 0.000 0.273 228 V C -2.048 174.064 176.094 0.029 0.000 0.957 228 V CA -1.109 61.188 62.300 -0.005 0.000 1.167 228 V CB -0.578 31.254 31.823 0.015 0.000 0.923 228 V HN 0.420 nan 8.190 nan 0.000 0.462 229 P HA 0.132 nan 4.420 nan 0.000 0.267 229 P C -0.373 177.067 177.300 0.233 0.000 1.205 229 P CA 0.347 63.544 63.100 0.161 0.000 0.765 229 P CB 0.933 32.775 31.700 0.237 0.000 0.828 230 T N 3.517 118.192 114.554 0.202 0.000 2.881 230 T HA 0.440 4.790 4.350 0.000 0.000 0.290 230 T C -0.324 174.437 174.700 0.102 0.000 1.000 230 T CA -0.809 61.388 62.100 0.162 0.000 0.978 230 T CB 0.411 69.339 68.868 0.099 0.000 0.997 230 T HN 0.161 nan 8.240 nan 0.000 0.443 231 L N 4.707 125.962 121.223 0.053 0.000 2.319 231 L HA 0.428 4.768 4.340 0.000 0.000 0.280 231 L C 0.986 177.845 176.870 -0.019 0.000 1.099 231 L CA -0.614 54.188 54.840 -0.063 0.000 0.828 231 L CB 1.112 43.095 42.059 -0.128 0.000 1.150 231 L HN 0.779 nan 8.230 nan 0.000 0.442 232 S N 2.876 118.557 115.700 -0.032 0.000 2.687 232 S HA 0.669 5.139 4.470 0.000 0.000 0.283 232 S C -2.438 172.153 174.600 -0.015 0.000 1.170 232 S CA -1.491 56.706 58.200 -0.006 0.000 1.008 232 S CB 1.145 64.346 63.200 0.000 0.000 1.026 232 S HN 0.348 nan 8.310 nan 0.000 0.541 233 P HA 0.321 nan 4.420 nan 0.000 0.271 233 P C -1.116 176.191 177.300 0.011 0.000 1.218 233 P CA -0.467 62.645 63.100 0.021 0.000 0.780 233 P CB 0.226 31.955 31.700 0.049 0.000 0.901 234 C N 3.370 122.673 119.300 0.005 0.000 2.271 234 C HA 0.346 4.806 4.460 0.000 0.000 0.323 234 C C 0.798 175.888 174.990 0.167 0.000 1.245 234 C CA -0.619 58.408 59.018 0.015 0.000 1.548 234 C CB -0.594 27.044 27.740 -0.171 0.000 2.214 234 C HN 0.601 nan 8.230 nan 0.000 0.477 235 R N 2.380 122.983 120.500 0.170 0.000 2.585 235 R HA 0.153 4.494 4.340 0.000 0.000 0.275 235 R C -0.756 175.747 176.300 0.338 0.000 1.018 235 R CA 0.179 56.408 56.100 0.214 0.000 1.072 235 R CB 0.340 30.717 30.300 0.128 0.000 0.953 235 R HN 0.666 nan 8.270 nan 0.000 0.419 236 F N 2.848 122.899 119.950 0.170 0.000 2.421 236 F HA 0.336 4.863 4.527 0.000 0.000 0.337 236 F C -0.850 174.946 175.800 -0.007 0.000 1.105 236 F CA -0.160 57.882 58.000 0.071 0.000 1.049 236 F CB 1.872 40.901 39.000 0.047 0.000 1.139 236 F HN 0.392 nan 8.300 nan 0.000 0.479 237 T N 4.765 118.971 114.554 -0.581 0.000 2.809 237 T HA 0.439 4.789 4.350 0.000 0.000 0.284 237 T C 0.033 174.473 174.700 -0.434 0.000 0.992 237 T CA -0.553 61.357 62.100 -0.317 0.000 0.957 237 T CB 1.152 69.880 68.868 -0.233 0.000 0.942 237 T HN 0.945 nan 8.240 nan 0.000 0.439 238 G N 2.769 111.538 108.800 -0.053 0.000 2.299 238 G HA2 0.470 4.430 3.960 0.000 0.000 0.256 238 G HA3 0.470 4.430 3.960 0.000 0.000 0.256 238 G C 0.035 174.817 174.900 -0.196 0.000 1.259 238 G CA -0.131 45.006 45.100 0.062 0.000 0.943 238 G HN 0.928 nan 8.290 nan 0.000 0.479 239 S N 1.124 116.674 115.700 -0.250 0.000 2.655 239 S HA 0.636 5.106 4.470 0.000 0.000 0.266 239 S C -1.159 173.300 174.600 -0.235 0.000 1.149 239 S CA -0.994 56.960 58.200 -0.410 0.000 0.818 239 S CB 1.946 64.965 63.200 -0.302 0.000 1.130 239 S HN 0.834 nan 8.310 nan 0.000 0.476 240 Q N -0.031 119.642 119.800 -0.212 0.000 2.309 240 Q HA 0.742 5.082 4.340 0.000 0.000 0.273 240 Q C -2.076 173.879 176.000 -0.074 0.000 1.040 240 Q CA -0.751 55.027 55.803 -0.041 0.000 0.834 240 Q CB 2.083 30.870 28.738 0.082 0.000 1.345 240 Q HN 0.834 nan 8.270 nan 0.000 0.414 241 I N 3.093 123.633 120.570 -0.050 0.000 2.466 241 I HA 0.567 4.737 4.170 0.000 0.000 0.289 241 I C -1.627 174.466 176.117 -0.040 0.000 1.026 241 I CA -0.619 60.618 61.300 -0.105 0.000 1.078 241 I CB 1.123 39.008 38.000 -0.192 0.000 1.249 241 I HN 0.760 nan 8.210 nan 0.000 0.429 242 C N 6.039 125.320 119.300 -0.032 0.000 2.346 242 C HA 0.377 4.837 4.460 0.000 0.000 0.326 242 C C -0.263 174.787 174.990 0.101 0.000 1.224 242 C CA -0.515 58.542 59.018 0.067 0.000 1.408 242 C CB 0.349 28.133 27.740 0.074 0.000 2.089 242 C HN 0.730 nan 8.230 nan 0.000 0.456 243 H N 2.579 121.712 119.070 0.104 0.000 2.690 243 H HA 0.434 4.990 4.556 0.000 0.000 0.280 243 H C 0.307 175.811 175.328 0.293 0.000 1.138 243 H CA -0.586 55.566 56.048 0.173 0.000 1.241 243 H CB 0.207 30.113 29.762 0.240 0.000 1.394 243 H HN 0.642 nan 8.280 nan 0.000 0.489 244 R N 3.329 124.068 120.500 0.399 0.000 2.316 244 R HA 0.077 4.417 4.340 0.000 0.000 0.314 244 R C -0.757 175.702 176.300 0.264 0.000 1.069 244 R CA 0.025 56.279 56.100 0.258 0.000 0.959 244 R CB 0.460 30.853 30.300 0.154 0.000 0.987 244 R HN 0.544 nan 8.270 nan 0.000 0.446 245 E N 3.943 124.211 120.200 0.115 0.000 2.761 245 E HA 0.095 4.445 4.350 0.000 0.000 0.266 245 E C -0.795 175.770 176.600 -0.058 0.000 1.097 245 E CA -0.301 56.112 56.400 0.022 0.000 0.773 245 E CB 0.886 30.528 29.700 -0.097 0.000 1.453 245 E HN 0.647 nan 8.360 nan 0.000 0.388 246 D N 1.201 121.589 120.400 -0.021 0.000 2.351 246 D HA -0.065 4.575 4.640 0.000 0.000 0.216 246 D C 1.612 177.865 176.300 -0.078 0.000 0.968 246 D CA 0.880 54.849 54.000 -0.052 0.000 0.899 246 D CB 0.173 40.953 40.800 -0.034 0.000 0.907 246 D HN 0.588 nan 8.370 nan 0.000 0.514 247 G N -0.143 108.616 108.800 -0.067 0.000 2.534 247 G HA2 -0.018 3.942 3.960 0.000 0.000 0.217 247 G HA3 -0.018 3.942 3.960 0.000 0.000 0.217 247 G C 0.738 175.580 174.900 -0.097 0.000 1.128 247 G CA -0.080 44.978 45.100 -0.068 0.000 0.784 247 G HN 0.216 nan 8.290 nan 0.000 0.542 248 L N 1.274 122.411 121.223 -0.144 0.000 2.371 248 L HA 0.216 4.556 4.340 0.000 0.000 0.272 248 L C -0.723 176.076 176.870 -0.119 0.000 1.124 248 L CA -1.678 53.061 54.840 -0.168 0.000 0.816 248 L CB 1.509 43.380 42.059 -0.314 0.000 1.129 248 L HN -0.022 nan 8.230 nan 0.000 0.448 249 P HA -0.042 nan 4.420 nan 0.000 0.219 249 P C 0.098 177.389 177.300 -0.015 0.000 1.150 249 P CA 1.126 64.197 63.100 -0.047 0.000 0.814 249 P CB 0.598 32.283 31.700 -0.024 0.000 0.787 250 L N -0.982 120.243 121.223 0.004 0.000 2.370 250 L HA 0.660 5.000 4.340 0.000 0.000 0.266 250 L C -0.109 176.807 176.870 0.076 0.000 1.002 250 L CA -1.388 53.484 54.840 0.053 0.000 0.818 250 L CB 2.124 44.225 42.059 0.071 0.000 1.325 250 L HN -0.212 nan 8.230 nan 0.000 0.418 251 A N 0.844 123.716 122.820 0.086 0.000 2.306 251 A HA 0.565 4.885 4.320 0.000 0.000 0.314 251 A C -0.886 176.755 177.584 0.095 0.000 1.164 251 A CA -0.317 51.778 52.037 0.096 0.000 0.822 251 A CB 0.299 19.358 19.000 0.098 0.000 1.130 251 A HN 0.742 nan 8.150 nan 0.000 0.496 252 H N 0.979 120.038 119.070 -0.019 0.000 2.505 252 H HA 0.542 5.098 4.556 0.000 0.000 0.338 252 H C -1.241 174.018 175.328 -0.115 0.000 1.057 252 H CA -0.457 55.571 56.048 -0.033 0.000 1.202 252 H CB 1.894 31.753 29.762 0.163 0.000 1.466 252 H HN 0.398 nan 8.280 nan 0.000 0.499 253 V N 2.087 121.787 119.914 -0.358 0.000 2.709 253 V HA 0.580 4.700 4.120 0.000 0.000 0.308 253 V C -0.488 175.386 176.094 -0.367 0.000 1.062 253 V CA -0.780 61.254 62.300 -0.443 0.000 0.901 253 V CB 1.736 33.036 31.823 -0.872 0.000 1.003 253 V HN 0.895 nan 8.190 nan 0.000 0.425 254 A N 5.252 128.006 122.820 -0.110 0.000 2.374 254 A HA 0.931 5.251 4.320 0.000 0.000 0.305 254 A C -1.142 176.503 177.584 0.101 0.000 1.053 254 A CA -0.494 51.548 52.037 0.008 0.000 0.726 254 A CB 1.330 20.176 19.000 -0.257 0.000 1.229 254 A HN 0.956 nan 8.150 nan 0.000 0.431 255 I N 1.629 122.347 120.570 0.246 0.000 2.619 255 I HA 0.814 4.984 4.170 0.000 0.000 0.292 255 I C -0.519 175.817 176.117 0.365 0.000 1.100 255 I CA -0.528 60.947 61.300 0.293 0.000 1.043 255 I CB 1.903 40.098 38.000 0.325 0.000 1.239 255 I HN 0.946 nan 8.210 nan 0.000 0.420 256 A N 6.456 129.457 122.820 0.302 0.000 2.572 256 A HA 0.765 5.085 4.320 0.000 0.000 0.295 256 A C -1.320 176.358 177.584 0.157 0.000 1.072 256 A CA -0.494 51.676 52.037 0.222 0.000 0.691 256 A CB 1.682 20.900 19.000 0.363 0.000 1.291 256 A HN 0.816 nan 8.150 nan 0.000 0.404 257 V N -1.119 118.732 119.914 -0.105 0.000 3.093 257 V HA 0.713 4.833 4.120 0.000 0.000 0.320 257 V C 0.215 175.983 176.094 -0.543 0.000 1.093 257 V CA -0.794 61.329 62.300 -0.295 0.000 1.016 257 V CB 1.442 32.985 31.823 -0.466 0.000 1.096 257 V HN 1.018 nan 8.190 nan 0.000 0.452 258 E N 1.158 120.700 120.200 -1.095 0.000 2.324 258 E HA 0.429 4.779 4.350 0.000 0.000 0.271 258 E C 0.396 176.762 176.600 -0.391 0.000 1.028 258 E CA 0.140 55.977 56.400 -0.938 0.000 0.890 258 E CB 0.695 29.699 29.700 -1.160 0.000 1.004 258 E HN 1.096 nan 8.360 nan 0.000 0.431 259 G N 4.078 112.729 108.800 -0.249 0.000 2.547 259 G HA2 0.190 4.150 3.960 0.000 0.000 0.291 259 G HA3 0.190 4.150 3.960 0.000 0.000 0.291 259 G C -1.578 173.197 174.900 -0.209 0.000 1.211 259 G CA -0.931 43.972 45.100 -0.328 0.000 0.950 259 G HN 0.550 nan 8.290 nan 0.000 0.504 260 P HA 0.134 nan 4.420 nan 0.000 0.222 260 P C 0.790 178.114 177.300 0.041 0.000 1.153 260 P CA 1.331 64.362 63.100 -0.115 0.000 0.798 260 P CB 0.377 31.869 31.700 -0.347 0.000 0.796 261 G N -0.872 107.926 108.800 -0.002 0.000 2.640 261 G HA2 -0.127 3.833 3.960 0.000 0.000 0.686 261 G HA3 -0.127 3.833 3.960 0.000 0.000 0.686 261 G C -0.026 174.980 174.900 0.177 0.000 1.229 261 G CA -0.445 44.700 45.100 0.076 0.000 0.796 261 G HN -0.010 nan 8.290 nan 0.000 0.654 262 W N 0.956 122.336 121.300 0.134 0.000 2.283 262 W HA -0.159 4.501 4.660 0.000 0.000 0.335 262 W C 2.951 179.667 176.519 0.327 0.000 1.313 262 W CA 3.043 60.492 57.345 0.172 0.000 1.263 262 W CB -0.490 29.008 29.460 0.064 0.000 1.141 262 W HN 1.166 nan 8.180 nan 0.000 0.468 263 A N -1.449 121.712 122.820 0.569 0.000 2.178 263 A HA -0.152 4.168 4.320 0.000 0.000 0.218 263 A C 0.887 178.659 177.584 0.314 0.000 1.157 263 A CA 0.875 53.180 52.037 0.447 0.000 0.689 263 A CB -0.942 18.237 19.000 0.299 0.000 0.787 263 A HN 0.315 nan 8.150 nan 0.000 0.465 264 H N 0.017 119.232 119.070 0.241 0.000 2.803 264 H HA 0.173 4.729 4.556 0.000 0.000 0.330 264 H C -1.790 173.629 175.328 0.152 0.000 1.057 264 H CA -1.692 54.456 56.048 0.166 0.000 1.458 264 H CB 1.258 31.103 29.762 0.138 0.000 1.470 264 H HN 0.031 nan 8.280 nan 0.000 0.560 265 P HA -0.113 nan 4.420 nan 0.000 0.219 265 P C 0.903 178.391 177.300 0.313 0.000 1.146 265 P CA 0.881 64.105 63.100 0.207 0.000 0.808 265 P CB 0.441 32.187 31.700 0.076 0.000 0.779 266 D N -1.148 119.571 120.400 0.532 0.000 2.263 266 D HA -0.129 4.511 4.640 0.000 0.000 0.208 266 D C 1.607 177.967 176.300 0.099 0.000 0.971 266 D CA 0.701 54.852 54.000 0.251 0.000 0.867 266 D CB -0.698 40.164 40.800 0.105 0.000 0.929 266 D HN 0.160 nan 8.370 nan 0.000 0.492 267 N N 0.243 119.015 118.700 0.119 0.000 2.272 267 N HA -0.113 4.627 4.740 0.000 0.000 0.185 267 N C 1.884 177.451 175.510 0.096 0.000 1.014 267 N CA 0.434 53.521 53.050 0.062 0.000 0.870 267 N CB 0.053 38.624 38.487 0.141 0.000 0.975 267 N HN 0.148 nan 8.380 nan 0.000 0.433 268 V N 1.397 121.407 119.914 0.160 0.000 2.323 268 V HA -0.134 3.986 4.120 0.000 0.000 0.244 268 V C 2.462 178.621 176.094 0.108 0.000 1.041 268 V CA 1.717 64.110 62.300 0.155 0.000 1.025 268 V CB -0.850 31.102 31.823 0.215 0.000 0.656 268 V HN 0.255 nan 8.190 nan 0.000 0.451 269 A N -0.370 122.515 122.820 0.108 0.000 1.969 269 A HA -0.099 4.221 4.320 0.000 0.000 0.218 269 A C 2.194 179.828 177.584 0.083 0.000 1.169 269 A CA 1.491 53.586 52.037 0.097 0.000 0.635 269 A CB -0.488 18.577 19.000 0.109 0.000 0.810 269 A HN 0.511 nan 8.150 nan 0.000 0.445 270 L N -0.877 120.376 121.223 0.051 0.000 2.156 270 L HA -0.168 4.172 4.340 0.000 0.000 0.208 270 L C 2.743 179.640 176.870 0.046 0.000 1.095 270 L CA 0.860 55.715 54.840 0.026 0.000 0.770 270 L CB -0.386 41.604 42.059 -0.115 0.000 0.914 270 L HN 0.373 nan 8.230 nan 0.000 0.439 271 Q N -0.481 119.342 119.800 0.039 0.000 2.172 271 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 271 Q C 2.419 178.454 176.000 0.058 0.000 0.964 271 Q CA 1.117 56.945 55.803 0.040 0.000 0.855 271 Q CB -0.186 28.560 28.738 0.013 0.000 0.918 271 Q HN 0.379 nan 8.270 nan 0.000 0.444 272 V N 1.124 121.076 119.914 0.064 0.000 2.358 272 V HA -0.219 3.901 4.120 0.000 0.000 0.246 272 V C 2.368 178.506 176.094 0.074 0.000 1.047 272 V CA 1.695 64.034 62.300 0.065 0.000 1.035 272 V CB -0.956 30.907 31.823 0.066 0.000 0.658 272 V HN 0.294 nan 8.190 nan 0.000 0.452 273 A N 0.341 123.214 122.820 0.088 0.000 1.877 273 A HA -0.219 4.101 4.320 0.000 0.000 0.216 273 A C 2.046 179.698 177.584 0.114 0.000 1.186 273 A CA 2.049 54.147 52.037 0.101 0.000 0.620 273 A CB -0.684 18.396 19.000 0.134 0.000 0.822 273 A HN 0.559 nan 8.150 nan 0.000 0.443 274 N N 0.343 119.120 118.700 0.128 0.000 2.223 274 N HA -0.056 4.684 4.740 0.000 0.000 0.185 274 N C 1.725 177.324 175.510 0.147 0.000 1.016 274 N CA 1.391 54.534 53.050 0.154 0.000 0.863 274 N CB -0.473 38.103 38.487 0.148 0.000 0.983 274 N HN 0.471 nan 8.380 nan 0.000 0.429 275 A N 0.525 123.413 122.820 0.114 0.000 1.969 275 A HA 0.003 4.323 4.320 0.000 0.000 0.218 275 A C 2.229 179.860 177.584 0.078 0.000 1.169 275 A CA 0.645 52.742 52.037 0.101 0.000 0.635 275 A CB -0.456 18.589 19.000 0.074 0.000 0.810 275 A HN 0.214 nan 8.150 nan 0.000 0.445 276 I N -0.465 120.148 120.570 0.072 0.000 2.252 276 I HA -0.229 3.941 4.170 0.000 0.000 0.245 276 I C 2.210 178.362 176.117 0.057 0.000 1.102 276 I CA 1.265 62.596 61.300 0.052 0.000 1.385 276 I CB -0.259 37.767 38.000 0.043 0.000 1.064 276 I HN 0.286 nan 8.210 nan 0.000 0.414 277 I N 0.007 120.627 120.570 0.084 0.000 2.286 277 I HA -0.025 4.145 4.170 0.000 0.000 0.245 277 I C 1.602 177.844 176.117 0.208 0.000 1.104 277 I CA 0.809 62.166 61.300 0.095 0.000 1.397 277 I CB -0.791 37.257 38.000 0.081 0.000 1.072 277 I HN 0.448 nan 8.210 nan 0.000 0.417 278 G N 0.866 109.785 108.800 0.199 0.000 2.562 278 G HA2 -0.271 3.689 3.960 0.000 0.000 0.250 278 G HA3 -0.271 3.689 3.960 0.000 0.000 0.250 278 G C -0.326 174.731 174.900 0.263 0.000 1.269 278 G CA 0.366 45.553 45.100 0.145 0.000 0.919 278 G HN 0.718 nan 8.290 nan 0.000 0.574 279 H N -2.516 116.590 119.070 0.061 0.000 2.949 279 H HA 0.844 5.400 4.556 0.000 0.000 0.356 279 H C -0.787 174.201 175.328 -0.567 0.000 1.212 279 H CA -0.771 55.102 56.048 -0.292 0.000 1.136 279 H CB 1.806 31.567 29.762 -0.002 0.000 1.869 279 H HN 1.658 nan 8.280 nan 0.000 0.556 280 Y N 0.595 120.306 120.300 -0.982 0.000 2.573 280 Y HA 0.388 4.938 4.550 0.000 0.000 0.328 280 Y C -2.429 172.859 175.900 -1.019 0.000 1.170 280 Y CA -0.768 56.619 58.100 -1.188 0.000 1.078 280 Y CB 1.861 39.692 38.460 -1.048 0.000 1.341 280 Y HN 1.203 nan 8.280 nan 0.000 0.459 281 D N 1.385 120.396 120.400 -2.316 0.000 2.609 281 D HA 0.231 4.871 4.640 0.000 0.000 0.239 281 D C 0.655 176.131 176.300 -1.374 0.000 1.229 281 D CA -0.182 52.991 54.000 -1.378 0.000 0.808 281 D CB 0.835 41.261 40.800 -0.623 0.000 1.448 281 D HN 0.795 nan 8.370 nan 0.000 0.433 282 C N -0.245 118.663 119.300 -0.653 0.000 2.400 282 C HA -0.052 4.409 4.460 0.000 0.000 0.291 282 C C 1.914 176.801 174.990 -0.172 0.000 1.372 282 C CA 1.253 60.092 59.018 -0.299 0.000 1.800 282 C CB -2.129 25.548 27.740 -0.105 0.000 1.869 282 C HN 0.738 nan 8.230 nan 0.000 0.533 283 T N -5.056 109.405 114.554 -0.155 0.000 3.086 283 T HA 0.181 4.531 4.350 0.000 0.000 0.250 283 T C 0.235 175.011 174.700 0.127 0.000 1.074 283 T CA -0.111 61.991 62.100 0.004 0.000 0.988 283 T CB -0.509 68.376 68.868 0.029 0.000 0.988 283 T HN 0.461 nan 8.240 nan 0.000 0.530 284 Y N 1.878 122.072 120.300 -0.177 0.000 2.497 284 Y HA 0.491 5.041 4.550 0.000 0.000 0.334 284 Y C 1.764 177.660 175.900 -0.007 0.000 1.199 284 Y CA -0.507 57.542 58.100 -0.085 0.000 1.425 284 Y CB 0.433 38.842 38.460 -0.085 0.000 1.291 284 Y HN 0.193 nan 8.280 nan 0.000 0.562 285 G N 1.504 110.378 108.800 0.123 0.000 2.623 285 G HA2 -0.044 3.916 3.960 0.000 0.000 0.214 285 G HA3 -0.044 3.916 3.960 0.000 0.000 0.214 285 G C 1.649 176.604 174.900 0.092 0.000 1.138 285 G CA 0.539 45.688 45.100 0.082 0.000 0.794 285 G HN 0.884 nan 8.290 nan 0.000 0.535 286 G N 0.472 109.347 108.800 0.125 0.000 2.422 286 G HA2 0.268 4.228 3.960 0.000 0.000 0.218 286 G HA3 0.268 4.228 3.960 0.000 0.000 0.218 286 G C 1.481 176.416 174.900 0.058 0.000 1.140 286 G CA 0.857 46.024 45.100 0.112 0.000 0.775 286 G HN 1.103 nan 8.290 nan 0.000 0.545 287 G N 0.476 109.344 108.800 0.114 0.000 2.660 287 G HA2 -0.106 3.854 3.960 0.000 0.000 0.321 287 G HA3 -0.106 3.854 3.960 0.000 0.000 0.321 287 G C 1.609 176.463 174.900 -0.076 0.000 1.246 287 G CA 2.012 47.131 45.100 0.031 0.000 1.000 287 G HN 1.341 nan 8.290 nan 0.000 0.550 288 A N -1.036 121.657 122.820 -0.212 0.000 2.070 288 A HA 0.109 4.429 4.320 0.000 0.000 0.220 288 A C 1.861 179.381 177.584 -0.108 0.000 1.159 288 A CA 2.185 54.100 52.037 -0.202 0.000 0.656 288 A CB -0.552 18.302 19.000 -0.244 0.000 0.800 288 A HN 0.845 nan 8.150 nan 0.000 0.453 289 H N -1.083 117.994 119.070 0.013 0.000 2.539 289 H HA 0.319 4.875 4.556 0.000 0.000 0.267 289 H C -0.013 175.322 175.328 0.013 0.000 0.982 289 H CA -0.682 55.372 56.048 0.009 0.000 1.146 289 H CB -0.002 29.767 29.762 0.013 0.000 1.382 289 H HN 0.319 nan 8.280 nan 0.000 0.577 290 L N 0.988 122.270 121.223 0.100 0.000 2.543 290 L HA -0.106 4.234 4.340 0.000 0.000 0.285 290 L C 1.264 178.165 176.870 0.052 0.000 1.236 290 L CA -0.092 54.795 54.840 0.079 0.000 0.871 290 L CB 0.729 42.836 42.059 0.080 0.000 1.121 290 L HN 0.260 nan 8.230 nan 0.000 0.501 291 S N 0.557 116.282 115.700 0.041 0.000 2.383 291 S HA -0.122 4.348 4.470 0.000 0.000 0.227 291 S C 0.993 175.601 174.600 0.014 0.000 1.026 291 S CA 0.709 58.923 58.200 0.024 0.000 0.981 291 S CB -0.031 63.179 63.200 0.017 0.000 0.818 291 S HN 0.728 nan 8.310 nan 0.000 0.472 292 S N 2.206 117.919 115.700 0.022 0.000 2.516 292 S HA 0.127 4.597 4.470 0.000 0.000 0.282 292 S C -1.786 172.807 174.600 -0.011 0.000 1.286 292 S CA -1.486 56.727 58.200 0.021 0.000 1.066 292 S CB 0.815 64.063 63.200 0.080 0.000 0.884 292 S HN -0.019 nan 8.310 nan 0.000 0.491 293 P HA -0.098 nan 4.420 nan 0.000 0.215 293 P C 1.571 178.799 177.300 -0.121 0.000 1.153 293 P CA 0.450 63.503 63.100 -0.078 0.000 0.853 293 P CB 0.071 31.716 31.700 -0.092 0.000 0.788 294 L N -0.146 120.983 121.223 -0.157 0.000 2.017 294 L HA -0.134 4.207 4.340 0.000 0.000 0.208 294 L C 2.213 178.989 176.870 -0.156 0.000 1.073 294 L CA 2.236 56.916 54.840 -0.268 0.000 0.745 294 L CB -1.611 40.159 42.059 -0.482 0.000 0.894 294 L HN -0.117 nan 8.230 nan 0.000 0.432 295 A N -1.728 121.124 122.820 0.052 0.000 1.902 295 A HA -0.218 4.102 4.320 0.000 0.000 0.217 295 A C 2.519 179.928 177.584 -0.292 0.000 1.181 295 A CA 1.946 53.959 52.037 -0.039 0.000 0.623 295 A CB -1.145 17.890 19.000 0.057 0.000 0.818 295 A HN 0.549 nan 8.150 nan 0.000 0.443 296 S N -0.433 115.178 115.700 -0.148 0.000 2.348 296 S HA -0.132 4.338 4.470 0.000 0.000 0.221 296 S C 1.923 176.423 174.600 -0.166 0.000 1.033 296 S CA 1.548 59.667 58.200 -0.134 0.000 1.010 296 S CB -0.408 62.753 63.200 -0.066 0.000 0.891 296 S HN 0.372 nan 8.310 nan 0.000 0.442 297 I N 2.235 122.709 120.570 -0.161 0.000 2.226 297 I HA -0.098 4.072 4.170 0.000 0.000 0.245 297 I C 2.866 178.868 176.117 -0.192 0.000 1.100 297 I CA 1.344 62.551 61.300 -0.155 0.000 1.374 297 I CB -2.042 35.867 38.000 -0.152 0.000 1.057 297 I HN 0.366 nan 8.210 nan 0.000 0.413 298 A N 1.058 123.723 122.820 -0.259 0.000 1.883 298 A HA -0.175 4.145 4.320 0.000 0.000 0.217 298 A C 2.592 180.004 177.584 -0.287 0.000 1.186 298 A CA 2.426 54.294 52.037 -0.282 0.000 0.624 298 A CB -0.906 17.901 19.000 -0.322 0.000 0.822 298 A HN 0.424 nan 8.150 nan 0.000 0.444 299 A N -0.556 122.010 122.820 -0.423 0.000 1.873 299 A HA -0.097 4.223 4.320 0.000 0.000 0.215 299 A C 2.489 180.010 177.584 -0.104 0.000 1.186 299 A CA 2.659 54.558 52.037 -0.231 0.000 0.616 299 A CB -1.424 17.448 19.000 -0.213 0.000 0.823 299 A HN 0.849 nan 8.150 nan 0.000 0.442 300 T N -2.465 112.018 114.554 -0.118 0.000 2.951 300 T HA -0.057 4.293 4.350 0.000 0.000 0.268 300 T C 1.227 175.885 174.700 -0.070 0.000 1.073 300 T CA 1.421 63.472 62.100 -0.082 0.000 1.134 300 T CB -0.386 68.435 68.868 -0.079 0.000 0.884 300 T HN 0.410 nan 8.240 nan 0.000 0.479 301 N N 0.940 119.589 118.700 -0.085 0.000 2.230 301 N HA 0.095 4.835 4.740 0.000 0.000 0.202 301 N C -0.361 175.110 175.510 -0.065 0.000 1.119 301 N CA -0.004 53.000 53.050 -0.076 0.000 0.851 301 N CB 0.296 38.728 38.487 -0.092 0.000 0.990 301 N HN 0.268 nan 8.380 nan 0.000 0.497 302 K N 0.803 121.172 120.400 -0.052 0.000 3.156 302 K HA -0.166 4.154 4.320 0.000 0.000 0.266 302 K C 0.822 177.403 176.600 -0.031 0.000 0.966 302 K CA 0.257 56.532 56.287 -0.019 0.000 0.719 302 K CB -2.139 30.355 32.500 -0.009 0.000 1.333 302 K HN 0.381 nan 8.250 nan 0.000 0.468 303 L N -1.457 119.728 121.223 -0.063 0.000 2.478 303 L HA -0.023 4.317 4.340 0.000 0.000 0.223 303 L C 1.317 178.149 176.870 -0.063 0.000 1.140 303 L CA 0.742 55.528 54.840 -0.091 0.000 0.842 303 L CB -0.102 41.862 42.059 -0.159 0.000 0.953 303 L HN 0.621 nan 8.230 nan 0.000 0.452 304 C N -4.671 114.638 119.300 0.015 0.000 3.275 304 C HA 0.266 4.726 4.460 0.000 0.000 0.340 304 C C 0.919 175.986 174.990 0.129 0.000 1.366 304 C CA -0.862 58.198 59.018 0.070 0.000 1.227 304 C CB 1.792 29.584 27.740 0.087 0.000 1.512 304 C HN 0.105 nan 8.230 nan 0.000 0.461 305 Q N 1.095 120.947 119.800 0.086 0.000 2.204 305 Q HA 0.225 4.565 4.340 0.000 0.000 0.198 305 Q C 0.887 176.873 176.000 -0.024 0.000 0.946 305 Q CA 1.639 57.460 55.803 0.031 0.000 0.859 305 Q CB 0.411 29.150 28.738 0.000 0.000 0.946 305 Q HN 1.103 nan 8.270 nan 0.000 0.474 306 S N -0.702 115.023 115.700 0.040 0.000 2.587 306 S HA 0.654 5.124 4.470 0.000 0.000 0.269 306 S C -1.162 173.556 174.600 0.197 0.000 1.154 306 S CA -0.995 57.199 58.200 -0.009 0.000 0.824 306 S CB 1.442 64.589 63.200 -0.088 0.000 1.118 306 S HN 0.223 nan 8.310 nan 0.000 0.462 307 F N -0.835 119.188 119.950 0.122 0.000 2.693 307 F HA 0.840 5.367 4.527 0.000 0.000 0.309 307 F C -1.757 174.197 175.800 0.256 0.000 1.129 307 F CA -0.755 57.356 58.000 0.186 0.000 0.948 307 F CB 1.267 40.360 39.000 0.155 0.000 1.315 307 F HN 0.981 nan 8.300 nan 0.000 0.447 308 Q N 0.983 121.173 119.800 0.650 0.000 2.320 308 Q HA 0.584 4.924 4.340 0.000 0.000 0.272 308 Q C -1.588 174.765 176.000 0.589 0.000 1.023 308 Q CA -0.918 55.211 55.803 0.543 0.000 0.855 308 Q CB 2.269 31.281 28.738 0.456 0.000 1.367 308 Q HN 0.913 nan 8.270 nan 0.000 0.406 309 T N -0.199 114.637 114.554 0.470 0.000 2.902 309 T HA 0.803 5.153 4.350 0.000 0.000 0.280 309 T C -0.192 174.683 174.700 0.291 0.000 0.992 309 T CA -0.424 61.844 62.100 0.279 0.000 1.015 309 T CB 0.481 69.510 68.868 0.269 0.000 1.044 309 T HN 0.589 nan 8.240 nan 0.000 0.520 310 F N -1.377 118.749 119.950 0.294 0.000 2.668 310 F HA 0.754 5.281 4.527 0.000 0.000 0.309 310 F C -1.206 174.662 175.800 0.113 0.000 1.117 310 F CA -1.644 56.468 58.000 0.187 0.000 0.951 310 F CB 1.447 40.576 39.000 0.215 0.000 1.323 310 F HN 0.571 nan 8.300 nan 0.000 0.451 311 N N 1.857 120.739 118.700 0.304 0.000 2.727 311 N HA 0.431 5.171 4.740 0.000 0.000 0.252 311 N C -1.828 173.674 175.510 -0.013 0.000 1.283 311 N CA -0.254 52.858 53.050 0.103 0.000 0.782 311 N CB 0.545 39.020 38.487 -0.020 0.000 1.199 311 N HN 0.716 nan 8.380 nan 0.000 0.520 312 I N 2.020 122.609 120.570 0.032 0.000 2.396 312 I HA 0.246 4.416 4.170 0.000 0.000 0.289 312 I C -0.042 175.760 176.117 -0.525 0.000 1.056 312 I CA -0.480 60.672 61.300 -0.247 0.000 1.365 312 I CB 0.463 38.382 38.000 -0.134 0.000 1.407 312 I HN 0.322 nan 8.210 nan 0.000 0.509 313 C N 6.327 125.071 119.300 -0.926 0.000 2.376 313 C HA 0.641 5.101 4.460 0.000 0.000 0.335 313 C C -0.176 173.941 174.990 -1.455 0.000 1.229 313 C CA -0.545 57.754 59.018 -1.198 0.000 1.867 313 C CB 0.452 27.233 27.740 -1.597 0.000 2.319 313 C HN 0.535 nan 8.230 nan 0.000 0.515 314 Y N -0.056 119.958 120.300 -0.477 0.000 2.693 314 Y HA 0.576 5.126 4.550 0.000 0.000 0.331 314 Y C 1.192 177.163 175.900 0.120 0.000 1.092 314 Y CA -0.279 57.754 58.100 -0.113 0.000 1.131 314 Y CB 0.420 38.815 38.460 -0.108 0.000 1.318 314 Y HN 0.680 nan 8.280 nan 0.000 0.510 315 A N 0.146 123.228 122.820 0.437 0.000 1.870 315 A HA -0.215 4.105 4.320 0.000 0.000 0.219 315 A C 0.935 178.678 177.584 0.264 0.000 1.224 315 A CA 2.717 54.971 52.037 0.361 0.000 0.650 315 A CB -0.614 18.509 19.000 0.205 0.000 0.836 315 A HN 0.773 nan 8.150 nan 0.000 0.454 316 D N -1.900 118.607 120.400 0.178 0.000 2.650 316 D HA 0.290 4.930 4.640 0.000 0.000 0.265 316 D C -0.035 176.352 176.300 0.145 0.000 1.339 316 D CA 0.547 54.642 54.000 0.159 0.000 0.816 316 D CB 0.754 41.632 40.800 0.131 0.000 1.091 316 D HN 0.389 nan 8.370 nan 0.000 0.483 317 T N -1.474 113.169 114.554 0.148 0.000 2.661 317 T HA 0.631 4.981 4.350 0.000 0.000 0.305 317 T C -1.198 173.618 174.700 0.193 0.000 1.441 317 T CA -0.210 62.000 62.100 0.184 0.000 0.999 317 T CB 1.746 70.772 68.868 0.265 0.000 1.650 317 T HN 0.178 nan 8.240 nan 0.000 0.489 318 G N 0.066 109.050 108.800 0.306 0.000 2.349 318 G HA2 0.507 4.467 3.960 0.000 0.000 0.294 318 G HA3 0.507 4.467 3.960 0.000 0.000 0.294 318 G C -2.338 172.733 174.900 0.285 0.000 1.380 318 G CA -0.756 44.491 45.100 0.244 0.000 0.811 318 G HN 0.791 nan 8.290 nan 0.000 0.519 319 L N 0.579 121.927 121.223 0.210 0.000 2.319 319 L HA 0.619 4.959 4.340 0.000 0.000 0.281 319 L C -0.893 176.127 176.870 0.250 0.000 1.005 319 L CA -0.810 54.180 54.840 0.251 0.000 0.828 319 L CB 1.689 43.934 42.059 0.311 0.000 1.227 319 L HN 0.446 nan 8.230 nan 0.000 0.415 320 L N 3.576 124.819 121.223 0.034 0.000 2.319 320 L HA 0.963 5.303 4.340 0.000 0.000 0.281 320 L C -0.004 176.748 176.870 -0.197 0.000 1.005 320 L CA 0.432 55.194 54.840 -0.131 0.000 0.828 320 L CB 1.252 43.065 42.059 -0.410 0.000 1.227 320 L HN 0.667 nan 8.230 nan 0.000 0.415 321 G N 2.979 111.533 108.800 -0.411 0.000 2.485 321 G HA2 0.723 4.683 3.960 0.000 0.000 0.182 321 G HA3 0.723 4.683 3.960 0.000 0.000 0.182 321 G C -1.796 172.724 174.900 -0.633 0.000 1.172 321 G CA 0.094 45.013 45.100 -0.302 0.000 0.996 321 G HN 1.098 nan 8.290 nan 0.000 0.496 322 A N -0.877 121.751 122.820 -0.319 0.000 2.609 322 A HA 0.808 5.128 4.320 0.000 0.000 0.291 322 A C -1.514 176.347 177.584 0.462 0.000 1.096 322 A CA -0.188 51.864 52.037 0.025 0.000 0.684 322 A CB 1.589 20.723 19.000 0.223 0.000 1.282 322 A HN 1.530 nan 8.150 nan 0.000 0.412 323 H N 0.284 119.663 119.070 0.515 0.000 2.717 323 H HA 0.746 5.302 4.556 0.000 0.000 0.366 323 H C -1.978 173.574 175.328 0.375 0.000 1.132 323 H CA -0.607 55.660 56.048 0.364 0.000 1.180 323 H CB 1.579 31.650 29.762 0.514 0.000 1.678 323 H HN 0.914 nan 8.280 nan 0.000 0.537 324 F N 1.839 121.537 119.950 -0.420 0.000 2.631 324 F HA 0.597 5.124 4.527 0.000 0.000 0.308 324 F C -2.105 173.389 175.800 -0.510 0.000 1.097 324 F CA -1.026 56.771 58.000 -0.339 0.000 0.952 324 F CB 0.952 39.908 39.000 -0.073 0.000 1.307 324 F HN 0.140 nan 8.300 nan 0.000 0.450 325 V N 2.295 122.132 119.914 -0.129 0.000 2.444 325 V HA 0.693 4.813 4.120 0.000 0.000 0.294 325 V C -0.210 175.901 176.094 0.029 0.000 1.022 325 V CA -0.514 61.631 62.300 -0.258 0.000 0.850 325 V CB 0.998 32.563 31.823 -0.430 0.000 0.992 325 V HN 1.311 nan 8.190 nan 0.000 0.426 326 C N 1.390 120.740 119.300 0.084 0.000 3.332 326 C HA 0.756 5.216 4.460 0.000 0.000 0.329 326 C C -0.392 174.653 174.990 0.092 0.000 1.434 326 C CA -0.993 58.085 59.018 0.100 0.000 1.314 326 C CB 1.269 29.083 27.740 0.124 0.000 1.664 326 C HN 0.814 nan 8.230 nan 0.000 0.457 327 D N -0.640 119.806 120.400 0.078 0.000 2.382 327 D HA 0.222 4.862 4.640 0.000 0.000 0.240 327 D C 1.442 177.820 176.300 0.131 0.000 1.146 327 D CA 0.580 54.646 54.000 0.111 0.000 0.897 327 D CB 0.623 41.467 40.800 0.073 0.000 1.197 327 D HN 0.859 nan 8.370 nan 0.000 0.432 328 H N 1.386 120.467 119.070 0.019 0.000 2.489 328 H HA -0.088 4.468 4.556 0.000 0.000 0.295 328 H C 1.087 176.426 175.328 0.018 0.000 1.082 328 H CA 0.878 56.940 56.048 0.023 0.000 1.295 328 H CB 0.019 29.789 29.762 0.013 0.000 1.380 328 H HN 0.273 nan 8.280 nan 0.000 0.548 329 M N 0.614 119.942 119.600 -0.454 0.000 2.495 329 M HA 0.149 4.629 4.480 0.000 0.000 0.237 329 M C 0.910 177.108 176.300 -0.169 0.000 1.131 329 M CA 0.339 55.417 55.300 -0.370 0.000 1.032 329 M CB 0.209 32.562 32.600 -0.411 0.000 1.513 329 M HN 0.291 nan 8.290 nan 0.000 0.488 330 S N -0.399 115.242 115.700 -0.097 0.000 2.559 330 S HA 0.285 4.755 4.470 0.000 0.000 0.226 330 S C 1.738 176.300 174.600 -0.063 0.000 1.000 330 S CA -0.265 57.885 58.200 -0.083 0.000 0.948 330 S CB 0.541 63.698 63.200 -0.071 0.000 0.870 330 S HN 0.354 nan 8.310 nan 0.000 0.497 331 I N 2.060 122.641 120.570 0.018 0.000 2.118 331 I HA -0.262 3.908 4.170 0.000 0.000 0.241 331 I C 2.415 178.548 176.117 0.026 0.000 1.070 331 I CA 1.719 63.086 61.300 0.112 0.000 1.327 331 I CB -0.411 37.689 38.000 0.166 0.000 1.034 331 I HN 0.237 nan 8.210 nan 0.000 0.405 332 D N 1.016 121.412 120.400 -0.006 0.000 2.104 332 D HA -0.223 4.417 4.640 0.000 0.000 0.194 332 D C 1.794 178.060 176.300 -0.056 0.000 0.994 332 D CA 1.538 55.523 54.000 -0.023 0.000 0.830 332 D CB -0.017 40.757 40.800 -0.044 0.000 0.959 332 D HN 0.226 nan 8.370 nan 0.000 0.452 333 D N -0.648 119.688 120.400 -0.107 0.000 2.117 333 D HA -0.140 4.500 4.640 0.000 0.000 0.197 333 D C 2.085 178.285 176.300 -0.167 0.000 0.987 333 D CA 0.645 54.572 54.000 -0.123 0.000 0.829 333 D CB -0.168 40.541 40.800 -0.151 0.000 0.961 333 D HN 0.259 nan 8.370 nan 0.000 0.460 334 M N 0.022 119.431 119.600 -0.317 0.000 2.080 334 M HA -0.134 4.346 4.480 0.000 0.000 0.260 334 M C 2.242 178.193 176.300 -0.582 0.000 1.068 334 M CA 1.010 55.939 55.300 -0.620 0.000 1.109 334 M CB -0.846 31.046 32.600 -1.180 0.000 1.342 334 M HN 0.067 nan 8.290 nan 0.000 0.405 335 M N -0.249 119.133 119.600 -0.363 0.000 2.080 335 M HA -0.209 4.271 4.480 0.000 0.000 0.260 335 M C 2.000 178.168 176.300 -0.220 0.000 1.068 335 M CA 1.698 56.879 55.300 -0.199 0.000 1.109 335 M CB -0.902 31.696 32.600 -0.003 0.000 1.342 335 M HN 0.187 nan 8.290 nan 0.000 0.405 336 F N -0.363 119.430 119.950 -0.262 0.000 2.095 336 F HA -0.206 4.321 4.527 0.000 0.000 0.298 336 F C 1.845 177.474 175.800 -0.286 0.000 1.104 336 F CA 2.054 59.911 58.000 -0.237 0.000 1.232 336 F CB -0.564 38.321 39.000 -0.192 0.000 0.987 336 F HN -0.001 nan 8.300 nan 0.000 0.475 337 V N 0.387 120.163 119.914 -0.231 0.000 2.379 337 V HA -0.236 3.884 4.120 0.000 0.000 0.245 337 V C 2.275 178.046 176.094 -0.538 0.000 1.044 337 V CA 1.521 63.605 62.300 -0.359 0.000 1.036 337 V CB -0.825 30.841 31.823 -0.263 0.000 0.664 337 V HN 0.462 nan 8.190 nan 0.000 0.453 338 L N 0.401 121.247 121.223 -0.628 0.000 1.970 338 L HA -0.226 4.114 4.340 0.000 0.000 0.212 338 L C 2.465 178.727 176.870 -1.013 0.000 1.071 338 L CA 2.060 56.388 54.840 -0.855 0.000 0.751 338 L CB -0.900 40.642 42.059 -0.861 0.000 0.889 338 L HN 0.323 nan 8.230 nan 0.000 0.432 339 Q N -0.532 118.788 119.800 -0.799 0.000 2.124 339 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 339 Q C 2.108 177.839 176.000 -0.448 0.000 0.977 339 Q CA 1.343 56.803 55.803 -0.571 0.000 0.850 339 Q CB -0.626 27.909 28.738 -0.337 0.000 0.901 339 Q HN 0.747 nan 8.270 nan 0.000 0.429 340 G N 0.816 109.279 108.800 -0.561 0.000 2.469 340 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 340 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 340 G C 1.404 176.107 174.900 -0.328 0.000 1.150 340 G CA 0.620 45.429 45.100 -0.483 0.000 0.763 340 G HN 0.195 nan 8.290 nan 0.000 0.561 341 Q N -0.526 119.043 119.800 -0.386 0.000 2.167 341 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 341 Q C 2.393 178.285 176.000 -0.179 0.000 0.970 341 Q CA 0.759 56.388 55.803 -0.290 0.000 0.855 341 Q CB -0.317 28.207 28.738 -0.356 0.000 0.911 341 Q HN 0.692 nan 8.270 nan 0.000 0.438 342 W N 0.282 121.378 121.300 -0.340 0.000 2.381 342 W HA -0.049 4.611 4.660 0.000 0.000 0.301 342 W C 1.988 178.348 176.519 -0.264 0.000 1.205 342 W CA 0.639 57.707 57.345 -0.462 0.000 1.285 342 W CB -0.634 28.446 29.460 -0.633 0.000 1.133 342 W HN 0.176 nan 8.180 nan 0.000 0.521 343 M N -0.364 119.271 119.600 0.058 0.000 2.159 343 M HA -0.138 4.342 4.480 0.000 0.000 0.263 343 M C 2.053 178.372 176.300 0.032 0.000 1.063 343 M CA 1.311 56.662 55.300 0.084 0.000 1.110 343 M CB -1.568 31.060 32.600 0.047 0.000 1.374 343 M HN 0.054 nan 8.290 nan 0.000 0.411 344 R N 0.443 120.925 120.500 -0.029 0.000 2.096 344 R HA -0.084 4.256 4.340 0.000 0.000 0.235 344 R C 2.159 178.451 176.300 -0.014 0.000 1.127 344 R CA 1.085 57.165 56.100 -0.035 0.000 0.968 344 R CB -0.122 30.138 30.300 -0.067 0.000 0.861 344 R HN 0.333 nan 8.270 nan 0.000 0.440 345 L N -0.413 120.805 121.223 -0.007 0.000 2.093 345 L HA -0.211 4.129 4.340 0.000 0.000 0.208 345 L C 2.587 179.474 176.870 0.028 0.000 1.085 345 L CA 0.871 55.717 54.840 0.010 0.000 0.755 345 L CB -0.360 41.707 42.059 0.013 0.000 0.904 345 L HN 0.382 nan 8.230 nan 0.000 0.435 346 C N -0.481 118.845 119.300 0.044 0.000 2.429 346 C HA -0.133 4.327 4.460 0.000 0.000 0.277 346 C C 2.933 177.912 174.990 -0.018 0.000 1.262 346 C CA 1.624 60.672 59.018 0.050 0.000 1.733 346 C CB -0.837 26.975 27.740 0.119 0.000 2.010 346 C HN 0.677 nan 8.230 nan 0.000 0.483 347 T N -3.282 111.258 114.554 -0.024 0.000 3.015 347 T HA 0.081 4.431 4.350 0.000 0.000 0.250 347 T C 0.978 175.661 174.700 -0.030 0.000 1.057 347 T CA 1.021 63.092 62.100 -0.050 0.000 1.066 347 T CB -0.035 68.804 68.868 -0.049 0.000 0.959 347 T HN 0.376 nan 8.240 nan 0.000 0.488 348 S N 0.775 116.465 115.700 -0.017 0.000 3.082 348 S HA 0.662 5.132 4.470 0.000 0.000 0.253 348 S C 0.487 175.082 174.600 -0.008 0.000 0.961 348 S CA -0.460 57.731 58.200 -0.014 0.000 1.129 348 S CB 0.329 63.519 63.200 -0.016 0.000 1.083 348 S HN 0.783 nan 8.310 nan 0.000 0.605 349 A N 2.685 125.504 122.820 -0.001 0.000 2.587 349 A HA 0.438 4.758 4.320 0.000 0.000 0.233 349 A C 0.893 178.479 177.584 0.003 0.000 1.049 349 A CA 0.511 52.551 52.037 0.005 0.000 0.754 349 A CB -0.143 18.867 19.000 0.018 0.000 0.977 349 A HN 0.526 nan 8.150 nan 0.000 0.509 350 T N -0.270 114.286 114.554 0.003 0.000 2.945 350 T HA 0.473 4.823 4.350 0.000 0.000 0.286 350 T C 0.701 175.405 174.700 0.006 0.000 1.025 350 T CA -0.577 61.524 62.100 0.002 0.000 1.039 350 T CB 1.276 70.143 68.868 -0.002 0.000 1.068 350 T HN 0.585 nan 8.240 nan 0.000 0.497 351 E N 1.232 121.436 120.200 0.006 0.000 2.085 351 E HA -0.153 4.197 4.350 0.000 0.000 0.194 351 E C 2.441 179.046 176.600 0.008 0.000 0.994 351 E CA 1.785 58.191 56.400 0.009 0.000 0.801 351 E CB -0.571 29.134 29.700 0.008 0.000 0.743 351 E HN 0.864 nan 8.360 nan 0.000 0.453 352 S N 1.242 116.944 115.700 0.004 0.000 2.382 352 S HA -0.198 4.272 4.470 0.000 0.000 0.228 352 S C 1.974 176.577 174.600 0.004 0.000 1.027 352 S CA 1.459 59.660 58.200 0.003 0.000 0.991 352 S CB -0.349 62.851 63.200 -0.001 0.000 0.823 352 S HN 0.477 nan 8.310 nan 0.000 0.469 353 E N 0.897 121.100 120.200 0.005 0.000 2.158 353 E HA -0.019 4.331 4.350 0.000 0.000 0.191 353 E C 1.881 178.490 176.600 0.014 0.000 0.982 353 E CA 0.978 57.382 56.400 0.007 0.000 0.823 353 E CB -0.493 29.210 29.700 0.005 0.000 0.766 353 E HN 0.421 nan 8.360 nan 0.000 0.468 354 V N 1.431 121.355 119.914 0.017 0.000 2.515 354 V HA -0.205 3.915 4.120 0.000 0.000 0.250 354 V C 2.330 178.438 176.094 0.023 0.000 1.058 354 V CA 1.385 63.700 62.300 0.025 0.000 1.064 354 V CB -0.380 31.460 31.823 0.028 0.000 0.675 354 V HN 0.280 nan 8.190 nan 0.000 0.461 355 L N 0.363 121.595 121.223 0.015 0.000 2.141 355 L HA -0.081 4.259 4.340 0.000 0.000 0.209 355 L C 2.453 179.325 176.870 0.005 0.000 1.094 355 L CA 1.892 56.738 54.840 0.010 0.000 0.763 355 L CB -0.730 41.332 42.059 0.005 0.000 0.908 355 L HN 0.201 nan 8.230 nan 0.000 0.437 356 R N -0.827 119.676 120.500 0.005 0.000 2.090 356 R HA -0.065 4.275 4.340 0.000 0.000 0.228 356 R C 2.160 178.465 176.300 0.009 0.000 1.110 356 R CA 1.166 57.268 56.100 0.003 0.000 0.973 356 R CB -0.631 29.672 30.300 0.004 0.000 0.869 356 R HN 0.502 nan 8.270 nan 0.000 0.440 357 G N 1.068 109.880 108.800 0.020 0.000 2.421 357 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 357 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 357 G C 1.206 176.124 174.900 0.029 0.000 1.171 357 G CA 0.822 45.941 45.100 0.030 0.000 0.775 357 G HN 0.302 nan 8.290 nan 0.000 0.543 358 K N 0.417 120.833 120.400 0.027 0.000 2.032 358 K HA -0.094 4.226 4.320 0.000 0.000 0.209 358 K C 2.394 178.999 176.600 0.008 0.000 1.048 358 K CA 1.333 57.637 56.287 0.028 0.000 0.927 358 K CB -0.156 32.364 32.500 0.032 0.000 0.712 358 K HN 0.131 nan 8.250 nan 0.000 0.441 359 N N 0.954 119.646 118.700 -0.012 0.000 2.166 359 N HA -0.123 4.617 4.740 0.000 0.000 0.186 359 N C 1.827 177.320 175.510 -0.029 0.000 1.019 359 N CA 1.039 54.063 53.050 -0.043 0.000 0.856 359 N CB -0.197 38.259 38.487 -0.051 0.000 0.993 359 N HN 0.129 nan 8.380 nan 0.000 0.426 360 L N 0.118 121.339 121.223 -0.004 0.000 2.027 360 L HA -0.124 4.216 4.340 0.000 0.000 0.206 360 L C 2.212 179.091 176.870 0.016 0.000 1.074 360 L CA 0.595 55.442 54.840 0.012 0.000 0.745 360 L CB -0.397 41.679 42.059 0.029 0.000 0.898 360 L HN 0.124 nan 8.230 nan 0.000 0.433 361 L N -0.063 121.170 121.223 0.017 0.000 2.083 361 L HA -0.198 4.142 4.340 0.000 0.000 0.209 361 L C 2.654 179.525 176.870 0.002 0.000 1.083 361 L CA 1.683 56.528 54.840 0.008 0.000 0.752 361 L CB -0.518 41.550 42.059 0.014 0.000 0.899 361 L HN 0.091 nan 8.230 nan 0.000 0.433 362 R N -0.662 119.845 120.500 0.012 0.000 2.073 362 R HA -0.116 4.224 4.340 0.000 0.000 0.234 362 R C 2.146 178.464 176.300 0.030 0.000 1.134 362 R CA 1.558 57.679 56.100 0.035 0.000 0.952 362 R CB -0.493 29.791 30.300 -0.026 0.000 0.850 362 R HN 0.492 nan 8.270 nan 0.000 0.433 363 N N 0.412 119.111 118.700 -0.002 0.000 2.188 363 N HA -0.121 4.619 4.740 0.000 0.000 0.184 363 N C 1.691 177.218 175.510 0.028 0.000 1.018 363 N CA 1.274 54.330 53.050 0.010 0.000 0.858 363 N CB -0.048 38.436 38.487 -0.006 0.000 0.989 363 N HN 0.220 nan 8.380 nan 0.000 0.426 364 A N 1.464 124.296 122.820 0.020 0.000 1.858 364 A HA -0.112 4.208 4.320 0.000 0.000 0.216 364 A C 2.199 179.798 177.584 0.025 0.000 1.190 364 A CA 0.957 53.005 52.037 0.018 0.000 0.617 364 A CB -0.718 18.280 19.000 -0.003 0.000 0.827 364 A HN 0.105 nan 8.150 nan 0.000 0.443 365 L N 0.082 121.298 121.223 -0.011 0.000 1.971 365 L HA -0.198 4.142 4.340 0.000 0.000 0.215 365 L C 2.910 179.811 176.870 0.053 0.000 1.072 365 L CA 2.433 57.256 54.840 -0.029 0.000 0.758 365 L CB -1.003 40.998 42.059 -0.098 0.000 0.889 365 L HN 0.462 nan 8.230 nan 0.000 0.433 366 V N -2.717 117.240 119.914 0.072 0.000 2.307 366 V HA -0.178 3.942 4.120 0.000 0.000 0.245 366 V C 2.451 178.583 176.094 0.064 0.000 1.045 366 V CA 1.806 64.156 62.300 0.083 0.000 1.024 366 V CB -1.384 30.512 31.823 0.122 0.000 0.651 366 V HN 0.585 nan 8.190 nan 0.000 0.449 367 S N 0.079 115.818 115.700 0.064 0.000 2.442 367 S HA -0.291 4.179 4.470 0.000 0.000 0.236 367 S C 1.983 176.620 174.600 0.061 0.000 1.007 367 S CA 1.667 59.897 58.200 0.051 0.000 0.965 367 S CB -0.998 62.228 63.200 0.044 0.000 0.773 367 S HN 0.879 nan 8.310 nan 0.000 0.504 368 H N 1.716 120.779 119.070 -0.011 0.000 2.363 368 H HA 0.247 4.803 4.556 0.000 0.000 0.301 368 H C 1.034 176.354 175.328 -0.013 0.000 1.074 368 H CA 1.236 57.273 56.048 -0.018 0.000 1.354 368 H CB -0.450 29.293 29.762 -0.032 0.000 1.397 368 H HN 0.379 nan 8.280 nan 0.000 0.516 369 L N 1.699 122.838 121.223 -0.140 0.000 2.912 369 L HA 0.078 4.418 4.340 0.000 0.000 0.246 369 L C -0.367 176.436 176.870 -0.112 0.000 1.371 369 L CA -0.000 54.737 54.840 -0.172 0.000 1.196 369 L CB -0.478 41.557 42.059 -0.040 0.000 1.596 369 L HN 0.301 nan 8.230 nan 0.000 0.429 370 D N 1.179 121.501 120.400 -0.129 0.000 2.460 370 D HA 0.573 5.213 4.640 0.000 0.000 0.232 370 D C 0.162 176.416 176.300 -0.076 0.000 1.079 370 D CA 0.147 54.105 54.000 -0.070 0.000 0.864 370 D CB 1.063 41.840 40.800 -0.039 0.000 1.048 370 D HN 0.308 nan 8.370 nan 0.000 0.523 371 G N 1.878 110.643 108.800 -0.057 0.000 2.484 371 G HA2 -0.061 3.899 3.960 0.000 0.000 0.685 371 G HA3 -0.061 3.899 3.960 0.000 0.000 0.685 371 G C 0.840 175.711 174.900 -0.047 0.000 1.294 371 G CA -0.073 45.000 45.100 -0.044 0.000 0.879 371 G HN 0.535 nan 8.290 nan 0.000 0.646 372 T N -2.499 112.042 114.554 -0.022 0.000 2.821 372 T HA -0.063 4.287 4.350 0.000 0.000 0.267 372 T C 2.327 177.012 174.700 -0.025 0.000 1.046 372 T CA 2.807 64.899 62.100 -0.013 0.000 1.139 372 T CB -0.512 68.367 68.868 0.018 0.000 0.871 372 T HN 0.799 nan 8.240 nan 0.000 0.454 373 T N 3.044 117.585 114.554 -0.022 0.000 2.708 373 T HA 0.006 4.356 4.350 0.000 0.000 0.266 373 T C -0.449 174.191 174.700 -0.099 0.000 1.037 373 T CA 1.523 63.594 62.100 -0.049 0.000 1.146 373 T CB -1.293 67.566 68.868 -0.015 0.000 0.865 373 T HN 0.414 nan 8.240 nan 0.000 0.435 374 P HA 0.006 nan 4.420 nan 0.000 0.216 374 P C 1.667 178.857 177.300 -0.184 0.000 1.153 374 P CA 0.537 63.508 63.100 -0.215 0.000 0.848 374 P CB -0.209 31.246 31.700 -0.408 0.000 0.787 375 V N -0.405 119.420 119.914 -0.147 0.000 2.295 375 V HA -0.280 3.840 4.120 0.000 0.000 0.246 375 V C 2.670 178.678 176.094 -0.145 0.000 1.049 375 V CA 2.037 64.268 62.300 -0.115 0.000 1.024 375 V CB -1.486 30.291 31.823 -0.076 0.000 0.648 375 V HN 0.267 nan 8.190 nan 0.000 0.447 376 C N 0.085 119.303 119.300 -0.138 0.000 2.413 376 C HA -0.207 4.253 4.460 0.000 0.000 0.276 376 C C 2.824 177.525 174.990 -0.481 0.000 1.236 376 C CA 1.876 60.778 59.018 -0.194 0.000 1.735 376 C CB -0.916 26.797 27.740 -0.044 0.000 2.031 376 C HN 0.709 nan 8.230 nan 0.000 0.474 377 E N -0.082 119.895 120.200 -0.372 0.000 2.106 377 E HA -0.251 4.099 4.350 0.000 0.000 0.192 377 E C 1.667 177.958 176.600 -0.515 0.000 0.984 377 E CA 1.736 57.834 56.400 -0.503 0.000 0.806 377 E CB -0.401 29.346 29.700 0.078 0.000 0.750 377 E HN 0.720 nan 8.360 nan 0.000 0.458 378 D N 0.148 120.391 120.400 -0.262 0.000 2.178 378 D HA -0.127 4.513 4.640 0.000 0.000 0.201 378 D C 1.963 178.117 176.300 -0.242 0.000 0.980 378 D CA 0.981 54.888 54.000 -0.155 0.000 0.842 378 D CB -0.055 40.731 40.800 -0.023 0.000 0.948 378 D HN 0.253 nan 8.370 nan 0.000 0.472 379 I N -0.125 120.251 120.570 -0.324 0.000 2.163 379 I HA -0.068 4.102 4.170 0.000 0.000 0.240 379 I C 2.541 178.384 176.117 -0.456 0.000 1.081 379 I CA 1.148 62.266 61.300 -0.304 0.000 1.353 379 I CB -0.656 37.190 38.000 -0.256 0.000 1.054 379 I HN 0.105 nan 8.210 nan 0.000 0.407 380 G N 0.652 108.945 108.800 -0.846 0.000 2.459 380 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 380 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 380 G C 1.791 176.222 174.900 -0.782 0.000 1.183 380 G CA 0.880 45.364 45.100 -1.026 0.000 0.776 380 G HN 0.266 nan 8.290 nan 0.000 0.552 381 R N 0.128 120.106 120.500 -0.870 0.000 2.075 381 R HA -0.023 4.317 4.340 0.000 0.000 0.232 381 R C 2.756 178.710 176.300 -0.578 0.000 1.126 381 R CA 1.568 57.292 56.100 -0.626 0.000 0.963 381 R CB -0.277 29.758 30.300 -0.442 0.000 0.858 381 R HN 0.337 nan 8.270 nan 0.000 0.435 382 S N 0.970 116.431 115.700 -0.399 0.000 2.382 382 S HA -0.074 4.396 4.470 0.000 0.000 0.228 382 S C 1.771 176.244 174.600 -0.212 0.000 1.027 382 S CA 0.739 58.790 58.200 -0.248 0.000 0.991 382 S CB -0.119 63.116 63.200 0.058 0.000 0.823 382 S HN 0.259 nan 8.310 nan 0.000 0.469 383 L N 1.115 122.213 121.223 -0.210 0.000 2.083 383 L HA -0.012 4.328 4.340 0.000 0.000 0.209 383 L C 2.124 178.897 176.870 -0.162 0.000 1.083 383 L CA 1.446 56.199 54.840 -0.144 0.000 0.752 383 L CB -1.145 40.835 42.059 -0.132 0.000 0.899 383 L HN 0.365 nan 8.230 nan 0.000 0.433 384 L N -0.877 120.197 121.223 -0.249 0.000 2.072 384 L HA -0.186 4.154 4.340 0.000 0.000 0.205 384 L C 2.614 179.340 176.870 -0.240 0.000 1.079 384 L CA 1.750 56.460 54.840 -0.217 0.000 0.752 384 L CB -0.648 41.230 42.059 -0.301 0.000 0.906 384 L HN 0.414 nan 8.230 nan 0.000 0.436 385 T N -3.465 110.803 114.554 -0.477 0.000 2.818 385 T HA -0.102 4.248 4.350 0.000 0.000 0.246 385 T C 1.722 176.215 174.700 -0.345 0.000 1.036 385 T CA 0.682 62.422 62.100 -0.600 0.000 1.160 385 T CB -0.643 67.392 68.868 -1.388 0.000 0.869 385 T HN 0.100 nan 8.240 nan 0.000 0.419 386 Y N 1.962 122.179 120.300 -0.139 0.000 2.420 386 Y HA 0.432 4.982 4.550 0.000 0.000 0.292 386 Y C 2.355 178.219 175.900 -0.060 0.000 1.119 386 Y CA -0.254 57.811 58.100 -0.059 0.000 1.229 386 Y CB -0.707 37.721 38.460 -0.053 0.000 1.026 386 Y HN 0.555 nan 8.280 nan 0.000 0.554 387 G N 0.576 109.401 108.800 0.042 0.000 2.157 387 G HA2 -0.252 3.708 3.960 0.000 0.000 0.239 387 G HA3 -0.252 3.708 3.960 0.000 0.000 0.239 387 G C 0.214 175.119 174.900 0.008 0.000 0.982 387 G CA 0.135 45.241 45.100 0.009 0.000 0.650 387 G HN 0.549 nan 8.290 nan 0.000 0.527 388 R N -2.003 118.519 120.500 0.036 0.000 2.712 388 R HA 0.712 5.052 4.340 0.000 0.000 0.272 388 R C -0.846 175.467 176.300 0.022 0.000 1.032 388 R CA -1.169 54.929 56.100 -0.002 0.000 0.874 388 R CB 0.800 31.080 30.300 -0.033 0.000 1.256 388 R HN 0.164 nan 8.270 nan 0.000 0.468 389 R N 1.767 122.252 120.500 -0.026 0.000 2.265 389 R HA 0.385 4.725 4.340 0.000 0.000 0.314 389 R C -0.604 175.651 176.300 -0.075 0.000 1.053 389 R CA -0.236 55.858 56.100 -0.011 0.000 0.931 389 R CB 0.560 30.837 30.300 -0.037 0.000 1.024 389 R HN 0.634 nan 8.270 nan 0.000 0.457 390 I N 8.188 128.698 120.570 -0.099 0.000 2.312 390 I HA 0.268 4.438 4.170 0.000 0.000 0.291 390 I C -1.666 174.281 176.117 -0.285 0.000 1.031 390 I CA -2.113 58.947 61.300 -0.399 0.000 1.293 390 I CB 1.378 38.814 38.000 -0.940 0.000 1.403 390 I HN 0.532 nan 8.210 nan 0.000 0.484 391 P HA 0.100 nan 4.420 nan 0.000 0.271 391 P C 0.853 178.131 177.300 -0.037 0.000 1.218 391 P CA -0.302 62.737 63.100 -0.101 0.000 0.780 391 P CB 1.343 32.979 31.700 -0.106 0.000 0.901 392 L N 1.902 123.208 121.223 0.138 0.000 2.129 392 L HA -0.254 4.086 4.340 0.000 0.000 0.212 392 L C 2.575 179.514 176.870 0.116 0.000 1.087 392 L CA 2.079 57.063 54.840 0.240 0.000 0.757 392 L CB -1.029 41.115 42.059 0.141 0.000 0.896 392 L HN 0.433 nan 8.230 nan 0.000 0.434 393 A N -0.489 122.332 122.820 0.002 0.000 1.972 393 A HA -0.238 4.082 4.320 0.000 0.000 0.219 393 A C 2.293 179.853 177.584 -0.040 0.000 1.169 393 A CA 1.763 53.778 52.037 -0.035 0.000 0.635 393 A CB -0.367 18.595 19.000 -0.062 0.000 0.810 393 A HN 0.490 nan 8.150 nan 0.000 0.446 394 E N -1.321 118.811 120.200 -0.113 0.000 2.076 394 E HA -0.171 4.179 4.350 0.000 0.000 0.190 394 E C 1.786 178.308 176.600 -0.130 0.000 0.979 394 E CA 0.721 57.004 56.400 -0.194 0.000 0.807 394 E CB -0.205 29.273 29.700 -0.370 0.000 0.761 394 E HN 0.797 nan 8.360 nan 0.000 0.454 395 W N 1.213 122.500 121.300 -0.021 0.000 2.338 395 W HA -0.211 4.449 4.660 0.000 0.000 0.304 395 W C 2.418 178.956 176.519 0.032 0.000 1.212 395 W CA 0.910 58.257 57.345 0.004 0.000 1.264 395 W CB -0.129 29.345 29.460 0.024 0.000 1.142 395 W HN 0.218 nan 8.180 nan 0.000 0.512 396 E N 0.436 120.799 120.200 0.272 0.000 2.085 396 E HA -0.186 4.164 4.350 0.000 0.000 0.194 396 E C 2.000 178.687 176.600 0.145 0.000 0.994 396 E CA 2.256 58.782 56.400 0.209 0.000 0.801 396 E CB -0.653 29.137 29.700 0.151 0.000 0.743 396 E HN -0.011 nan 8.360 nan 0.000 0.453 397 S N 0.094 115.845 115.700 0.085 0.000 2.368 397 S HA -0.128 4.342 4.470 0.000 0.000 0.225 397 S C 1.947 176.587 174.600 0.065 0.000 1.030 397 S CA 1.355 59.586 58.200 0.051 0.000 0.999 397 S CB -0.266 62.935 63.200 0.002 0.000 0.844 397 S HN 0.292 nan 8.310 nan 0.000 0.459 398 R N 0.481 121.030 120.500 0.082 0.000 2.081 398 R HA 0.042 4.382 4.340 0.000 0.000 0.235 398 R C 2.205 178.585 176.300 0.133 0.000 1.131 398 R CA 1.281 57.442 56.100 0.103 0.000 0.960 398 R CB -0.445 29.934 30.300 0.132 0.000 0.856 398 R HN 0.393 nan 8.270 nan 0.000 0.436 399 I N 0.508 121.176 120.570 0.164 0.000 2.202 399 I HA -0.237 3.934 4.170 0.000 0.000 0.242 399 I C 2.575 178.755 176.117 0.105 0.000 1.091 399 I CA 1.178 62.562 61.300 0.140 0.000 1.368 399 I CB -0.427 37.664 38.000 0.152 0.000 1.058 399 I HN 0.183 nan 8.210 nan 0.000 0.410 400 A N 0.246 123.128 122.820 0.104 0.000 1.986 400 A HA -0.222 4.098 4.320 0.000 0.000 0.220 400 A C 2.171 179.794 177.584 0.064 0.000 1.171 400 A CA 1.584 53.670 52.037 0.082 0.000 0.640 400 A CB -0.479 18.570 19.000 0.081 0.000 0.811 400 A HN 0.396 nan 8.150 nan 0.000 0.451 401 E N -0.120 120.118 120.200 0.065 0.000 2.268 401 E HA -0.015 4.335 4.350 0.000 0.000 0.195 401 E C 0.130 176.764 176.600 0.057 0.000 0.995 401 E CA 0.242 56.675 56.400 0.054 0.000 0.836 401 E CB -0.233 29.498 29.700 0.052 0.000 0.763 401 E HN 0.374 nan 8.360 nan 0.000 0.491 402 V N 3.741 123.694 119.914 0.066 0.000 2.508 402 V HA 0.014 4.134 4.120 0.000 0.000 0.281 402 V C 0.210 176.335 176.094 0.052 0.000 1.041 402 V CA -0.030 62.309 62.300 0.064 0.000 1.016 402 V CB 0.940 32.807 31.823 0.074 0.000 0.984 402 V HN 0.171 nan 8.190 nan 0.000 0.478 403 D N 3.857 124.285 120.400 0.046 0.000 2.636 403 D HA 0.548 5.188 4.640 0.000 0.000 0.275 403 D C 0.797 177.118 176.300 0.035 0.000 1.130 403 D CA -0.141 53.881 54.000 0.036 0.000 1.031 403 D CB 1.550 42.368 40.800 0.030 0.000 1.451 403 D HN 0.406 nan 8.370 nan 0.000 0.505 404 A N 0.191 123.027 122.820 0.027 0.000 1.903 404 A HA -0.263 4.057 4.320 0.000 0.000 0.219 404 A C 2.133 179.731 177.584 0.024 0.000 1.191 404 A CA 2.311 54.362 52.037 0.023 0.000 0.638 404 A CB -0.815 18.194 19.000 0.015 0.000 0.823 404 A HN 0.611 nan 8.150 nan 0.000 0.451 405 R N -0.566 119.947 120.500 0.021 0.000 2.083 405 R HA -0.121 4.219 4.340 0.000 0.000 0.237 405 R C 2.018 178.335 176.300 0.028 0.000 1.137 405 R CA 1.917 58.028 56.100 0.019 0.000 0.951 405 R CB -0.452 29.857 30.300 0.016 0.000 0.851 405 R HN 0.359 nan 8.270 nan 0.000 0.434 406 V N 0.233 120.170 119.914 0.038 0.000 2.343 406 V HA -0.206 3.914 4.120 0.000 0.000 0.247 406 V C 2.372 178.505 176.094 0.065 0.000 1.051 406 V CA 1.498 63.830 62.300 0.053 0.000 1.036 406 V CB -0.191 31.668 31.823 0.060 0.000 0.654 406 V HN 0.185 nan 8.190 nan 0.000 0.451 407 V N -0.136 119.815 119.914 0.062 0.000 2.343 407 V HA -0.240 3.880 4.120 0.000 0.000 0.247 407 V C 2.594 178.732 176.094 0.074 0.000 1.051 407 V CA 1.988 64.332 62.300 0.074 0.000 1.036 407 V CB -0.758 31.102 31.823 0.062 0.000 0.654 407 V HN 0.474 nan 8.190 nan 0.000 0.451 408 R N -0.077 120.451 120.500 0.047 0.000 2.073 408 R HA -0.164 4.176 4.340 0.000 0.000 0.234 408 R C 2.309 178.630 176.300 0.034 0.000 1.134 408 R CA 1.766 57.886 56.100 0.033 0.000 0.952 408 R CB -0.309 29.994 30.300 0.005 0.000 0.850 408 R HN 0.636 nan 8.270 nan 0.000 0.433 409 E N 0.136 120.354 120.200 0.031 0.000 2.072 409 E HA -0.123 4.227 4.350 0.000 0.000 0.191 409 E C 2.073 178.698 176.600 0.041 0.000 0.985 409 E CA 1.213 57.625 56.400 0.021 0.000 0.801 409 E CB 0.038 29.748 29.700 0.017 0.000 0.750 409 E HN 0.106 nan 8.360 nan 0.000 0.452 410 V N 0.880 120.846 119.914 0.087 0.000 2.453 410 V HA -0.234 3.886 4.120 0.000 0.000 0.247 410 V C 2.396 178.623 176.094 0.222 0.000 1.048 410 V CA 1.231 63.622 62.300 0.151 0.000 1.049 410 V CB -0.314 31.619 31.823 0.185 0.000 0.672 410 V HN 0.433 nan 8.190 nan 0.000 0.457 411 C N -0.278 119.153 119.300 0.218 0.000 2.440 411 C HA -0.105 4.355 4.460 0.000 0.000 0.278 411 C C 3.143 178.319 174.990 0.310 0.000 1.295 411 C CA 1.356 60.583 59.018 0.348 0.000 1.738 411 C CB -0.934 26.969 27.740 0.271 0.000 1.987 411 C HN 0.594 nan 8.230 nan 0.000 0.492 412 S N 0.404 116.202 115.700 0.165 0.000 2.382 412 S HA -0.210 4.260 4.470 0.000 0.000 0.228 412 S C 1.888 176.533 174.600 0.076 0.000 1.027 412 S CA 1.469 59.751 58.200 0.138 0.000 0.991 412 S CB -0.315 62.889 63.200 0.007 0.000 0.823 412 S HN 0.717 nan 8.310 nan 0.000 0.469 413 K N -0.055 120.307 120.400 -0.064 0.000 2.097 413 K HA -0.125 4.195 4.320 0.000 0.000 0.206 413 K C 1.397 177.695 176.600 -0.503 0.000 1.049 413 K CA 1.431 57.532 56.287 -0.310 0.000 0.933 413 K CB -0.151 32.062 32.500 -0.479 0.000 0.717 413 K HN 0.407 nan 8.250 nan 0.000 0.442 414 Y N -1.661 118.539 120.300 -0.168 0.000 2.503 414 Y HA 0.121 4.671 4.550 0.000 0.000 0.277 414 Y C 1.369 176.958 175.900 -0.519 0.000 1.102 414 Y CA 0.203 58.063 58.100 -0.400 0.000 1.261 414 Y CB 0.309 38.408 38.460 -0.601 0.000 1.096 414 Y HN -0.022 nan 8.280 nan 0.000 0.546 415 F N -2.588 117.337 119.950 -0.042 0.000 2.419 415 F HA 0.121 4.648 4.527 0.000 0.000 0.283 415 F C 0.560 176.344 175.800 -0.026 0.000 1.044 415 F CA -0.694 57.229 58.000 -0.129 0.000 1.376 415 F CB -0.771 38.111 39.000 -0.196 0.000 1.131 415 F HN -0.247 nan 8.300 nan 0.000 0.585 416 Y N 3.029 123.434 120.300 0.175 0.000 2.745 416 Y HA 0.035 4.585 4.550 0.000 0.000 0.335 416 Y C 0.791 176.757 175.900 0.109 0.000 1.212 416 Y CA -0.209 57.971 58.100 0.133 0.000 1.535 416 Y CB -0.528 37.989 38.460 0.094 0.000 1.220 416 Y HN 0.280 nan 8.280 nan 0.000 0.531 417 D N 2.595 122.727 120.400 -0.447 0.000 2.751 417 D HA -0.224 4.416 4.640 0.000 0.000 0.233 417 D C -1.022 175.258 176.300 -0.033 0.000 1.149 417 D CA 0.833 54.715 54.000 -0.196 0.000 0.682 417 D CB -0.525 40.108 40.800 -0.278 0.000 1.068 417 D HN 0.548 nan 8.370 nan 0.000 0.429 418 Q N -0.411 119.381 119.800 -0.013 0.000 2.257 418 Q HA 0.472 4.812 4.340 0.000 0.000 0.262 418 Q C -0.021 176.008 176.000 0.050 0.000 0.997 418 Q CA -0.493 55.308 55.803 -0.003 0.000 0.873 418 Q CB 1.782 30.478 28.738 -0.070 0.000 1.312 418 Q HN 0.278 nan 8.270 nan 0.000 0.450 419 C N 4.105 123.469 119.300 0.106 0.000 2.514 419 C HA 0.487 4.947 4.460 0.000 0.000 0.392 419 C C -1.641 173.520 174.990 0.286 0.000 1.294 419 C CA -0.569 58.583 59.018 0.222 0.000 1.957 419 C CB 0.103 28.015 27.740 0.287 0.000 2.541 419 C HN 0.579 nan 8.230 nan 0.000 0.569 420 P HA 0.561 nan 4.420 nan 0.000 0.288 420 P C -1.425 176.119 177.300 0.407 0.000 1.297 420 P CA -0.445 62.855 63.100 0.333 0.000 0.864 420 P CB 1.435 33.271 31.700 0.226 0.000 1.237 421 A N 0.523 123.537 122.820 0.324 0.000 2.304 421 A HA 0.625 4.945 4.320 0.000 0.000 0.323 421 A C -0.720 176.956 177.584 0.154 0.000 1.195 421 A CA -0.632 51.459 52.037 0.090 0.000 0.826 421 A CB 0.588 19.478 19.000 -0.184 0.000 1.184 421 A HN 0.286 nan 8.150 nan 0.000 0.496 422 V N 1.338 121.335 119.914 0.139 0.000 2.588 422 V HA 0.750 4.870 4.120 0.000 0.000 0.304 422 V C 0.138 176.282 176.094 0.082 0.000 1.042 422 V CA -0.262 62.123 62.300 0.143 0.000 0.877 422 V CB 1.559 33.509 31.823 0.210 0.000 0.996 422 V HN 1.284 nan 8.190 nan 0.000 0.425 423 A N 3.164 126.028 122.820 0.072 0.000 2.356 423 A HA 0.958 5.278 4.320 0.000 0.000 0.310 423 A C -0.049 177.602 177.584 0.111 0.000 1.075 423 A CA -0.160 51.932 52.037 0.092 0.000 0.746 423 A CB 1.760 20.822 19.000 0.103 0.000 1.221 423 A HN 1.183 nan 8.150 nan 0.000 0.443 424 G N 0.309 109.211 108.800 0.169 0.000 2.591 424 G HA2 0.656 4.616 3.960 0.000 0.000 0.306 424 G HA3 0.656 4.616 3.960 0.000 0.000 0.306 424 G C -1.752 173.365 174.900 0.361 0.000 1.334 424 G CA -0.416 44.801 45.100 0.195 0.000 0.981 424 G HN 0.839 nan 8.290 nan 0.000 0.491 425 F N 1.366 121.392 119.950 0.127 0.000 2.573 425 F HA 0.748 5.275 4.527 0.000 0.000 0.316 425 F C 0.392 176.219 175.800 0.045 0.000 1.148 425 F CA 0.085 58.143 58.000 0.096 0.000 0.940 425 F CB 1.663 40.690 39.000 0.044 0.000 1.214 425 F HN 1.484 nan 8.300 nan 0.000 0.448 426 G N 5.810 114.490 108.800 -0.199 0.000 2.378 426 G HA2 -0.015 3.945 3.960 0.000 0.000 0.198 426 G HA3 -0.015 3.945 3.960 0.000 0.000 0.198 426 G C -3.014 171.843 174.900 -0.072 0.000 1.223 426 G CA -0.519 44.397 45.100 -0.306 0.000 1.088 426 G HN 0.510 nan 8.290 nan 0.000 0.530 427 P HA 0.303 nan 4.420 nan 0.000 0.244 427 P C 0.816 178.166 177.300 0.084 0.000 1.769 427 P CA 0.109 63.216 63.100 0.012 0.000 1.102 427 P CB -0.978 30.706 31.700 -0.026 0.000 1.937 428 I N -1.589 119.034 120.570 0.088 0.000 3.874 428 I HA 0.251 4.421 4.170 0.000 0.000 0.331 428 I C 1.437 177.614 176.117 0.099 0.000 1.489 428 I CA -0.351 61.013 61.300 0.106 0.000 1.187 428 I CB -0.300 37.771 38.000 0.118 0.000 1.150 428 I HN 0.040 nan 8.210 nan 0.000 0.412 429 E N 1.769 122.027 120.200 0.097 0.000 2.160 429 E HA -0.283 4.067 4.350 0.000 0.000 0.195 429 E C 1.914 178.555 176.600 0.069 0.000 0.991 429 E CA 1.241 57.689 56.400 0.081 0.000 0.810 429 E CB 0.089 29.839 29.700 0.083 0.000 0.742 429 E HN 0.744 nan 8.360 nan 0.000 0.466 430 Q N 0.396 120.239 119.800 0.072 0.000 2.403 430 Q HA 0.029 4.369 4.340 0.000 0.000 0.203 430 Q C -0.097 175.938 176.000 0.058 0.000 0.932 430 Q CA -0.368 55.463 55.803 0.046 0.000 0.945 430 Q CB 0.224 28.972 28.738 0.018 0.000 1.045 430 Q HN 0.158 nan 8.270 nan 0.000 0.511 431 L N 2.552 123.823 121.223 0.080 0.000 2.462 431 L HA 0.209 4.549 4.340 0.000 0.000 0.272 431 L C -2.350 174.563 176.870 0.072 0.000 1.166 431 L CA -1.282 53.613 54.840 0.092 0.000 0.880 431 L CB 0.426 42.545 42.059 0.100 0.000 1.142 431 L HN -0.061 nan 8.230 nan 0.000 0.473 432 P HA 0.039 nan 4.420 nan 0.000 0.267 432 P C -1.102 176.227 177.300 0.049 0.000 1.200 432 P CA -0.208 62.916 63.100 0.040 0.000 0.772 432 P CB 0.348 32.061 31.700 0.021 0.000 0.855 433 D N 0.816 121.243 120.400 0.045 0.000 2.449 433 D HA -0.137 4.503 4.640 0.000 0.000 0.236 433 D C 0.885 177.230 176.300 0.074 0.000 1.149 433 D CA 0.210 54.252 54.000 0.070 0.000 0.878 433 D CB 0.283 41.116 40.800 0.055 0.000 1.198 433 D HN 0.393 nan 8.370 nan 0.000 0.446 434 Y N 3.221 123.534 120.300 0.023 0.000 2.165 434 Y HA -0.271 4.279 4.550 0.000 0.000 0.286 434 Y C 1.826 177.739 175.900 0.023 0.000 1.155 434 Y CA 1.785 59.901 58.100 0.025 0.000 1.164 434 Y CB -0.108 38.364 38.460 0.020 0.000 0.978 434 Y HN 0.499 nan 8.280 nan 0.000 0.513 435 N N 0.053 118.813 118.700 0.099 0.000 2.104 435 N HA -0.176 4.564 4.740 0.000 0.000 0.190 435 N C 1.797 177.263 175.510 -0.074 0.000 1.024 435 N CA 1.328 54.399 53.050 0.035 0.000 0.853 435 N CB -0.223 38.309 38.487 0.077 0.000 1.008 435 N HN 0.373 nan 8.380 nan 0.000 0.424 436 R N 0.963 121.423 120.500 -0.066 0.000 2.075 436 R HA 0.056 4.396 4.340 0.000 0.000 0.232 436 R C 2.361 178.566 176.300 -0.158 0.000 1.126 436 R CA 0.429 56.476 56.100 -0.089 0.000 0.963 436 R CB -0.854 29.421 30.300 -0.042 0.000 0.858 436 R HN 0.345 nan 8.270 nan 0.000 0.435 437 I N 0.603 121.056 120.570 -0.195 0.000 2.226 437 I HA -0.275 3.895 4.170 0.000 0.000 0.245 437 I C 2.673 178.608 176.117 -0.303 0.000 1.100 437 I CA 1.191 62.352 61.300 -0.231 0.000 1.374 437 I CB -0.239 37.608 38.000 -0.256 0.000 1.057 437 I HN 0.030 nan 8.210 nan 0.000 0.413 438 R N 1.049 121.292 120.500 -0.428 0.000 2.081 438 R HA -0.116 4.224 4.340 0.000 0.000 0.235 438 R C 2.282 178.404 176.300 -0.297 0.000 1.131 438 R CA 1.899 57.808 56.100 -0.319 0.000 0.960 438 R CB -0.690 29.467 30.300 -0.238 0.000 0.856 438 R HN 0.137 nan 8.270 nan 0.000 0.436 439 S N -0.682 114.802 115.700 -0.359 0.000 2.419 439 S HA -0.028 4.442 4.470 0.000 0.000 0.233 439 S C 1.664 175.708 174.600 -0.926 0.000 1.016 439 S CA 1.111 58.859 58.200 -0.754 0.000 0.974 439 S CB -0.327 62.640 63.200 -0.388 0.000 0.786 439 S HN 0.676 nan 8.310 nan 0.000 0.492 440 G N 0.631 109.143 108.800 -0.481 0.000 2.679 440 G HA2 -0.071 3.889 3.960 0.000 0.000 0.212 440 G HA3 -0.071 3.889 3.960 0.000 0.000 0.212 440 G C 1.005 175.722 174.900 -0.304 0.000 1.137 440 G CA 0.278 45.161 45.100 -0.361 0.000 0.787 440 G HN 0.355 nan 8.290 nan 0.000 0.534 441 M N 0.409 119.810 119.600 -0.332 0.000 2.561 441 M HA 0.291 4.771 4.480 0.000 0.000 0.238 441 M C 0.907 177.075 176.300 -0.220 0.000 1.131 441 M CA 0.069 55.282 55.300 -0.145 0.000 1.046 441 M CB -0.550 32.019 32.600 -0.052 0.000 1.532 441 M HN 0.463 nan 8.290 nan 0.000 0.497 442 F N -3.522 116.283 119.950 -0.241 0.000 2.993 442 F HA 0.504 5.031 4.527 0.000 0.000 0.338 442 F C -0.493 175.287 175.800 -0.032 0.000 1.199 442 F CA -1.328 56.445 58.000 -0.379 0.000 1.069 442 F CB -0.696 37.987 39.000 -0.527 0.000 1.294 442 F HN 0.001 nan 8.300 nan 0.000 0.513 443 W N 0.000 121.265 121.300 -0.059 0.000 2.388 443 W HA 0.000 4.660 4.660 0.000 0.000 0.303 443 W CA 0.000 nan 57.345 nan 0.000 1.226 443 W CB 0.000 nan 29.460 nan 0.000 1.126 443 W HN 0.000 nan 8.180 nan 0.000 0.535