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 1jkj_1_A DATA FIRST_RESID 1 DATA SEQUENCE SILIDKNTKV ICQGFTGSQG TFHSEQAIAY GTKMVGGVTP GKGGTTHLGL DATA SEQUENCE PVFNTVREAV AATGATASVI YVPAPFCKDS ILEAIDAGIK LIITITEGIP DATA SEQUENCE TLDMLTVKVK LDEAGVRMIG PNCPGVITPG ECKIGIQPGH IHKPGKVGIV DATA SEQUENCE SRSGTLTYEA VKQTTDYGFG QSTCVGIGGD PIPGSNFIDI LEMFEKDPQT DATA SEQUENCE EAIVMIGEIG GSAEEEAAAY IKEHVTKPVV GYIAGVTAPK GKRMGHAGAI DATA SEQUENCE IAGGKGTADE KFAALEAAGV KTVRSLADIG EALKTVL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.670 174.600 0.117 0.000 1.055 1 S CA 0.000 58.281 58.200 0.135 0.000 1.107 1 S CB 0.000 63.258 63.200 0.096 0.000 0.593 2 I N -1.154 119.479 120.570 0.104 0.000 3.042 2 I HA 0.706 4.876 4.170 0.000 0.000 0.310 2 I C 0.849 176.951 176.117 -0.025 0.000 1.117 2 I CA -1.491 59.812 61.300 0.005 0.000 1.003 2 I CB 1.340 39.270 38.000 -0.115 0.000 1.228 2 I HN 0.902 nan 8.210 nan 0.000 0.443 3 L N 0.986 122.176 121.223 -0.055 0.000 3.447 3 L HA -0.298 4.042 4.340 0.000 0.000 0.337 3 L C 0.324 177.175 176.870 -0.032 0.000 4.145 3 L CA 2.256 57.061 54.840 -0.057 0.000 1.229 3 L CB -1.401 40.612 42.059 -0.077 0.000 3.307 3 L HN 0.843 nan 8.230 nan 0.000 0.751 4 I N -2.193 118.367 120.570 -0.016 0.000 2.934 4 I HA 0.816 4.986 4.170 0.000 0.000 0.306 4 I C -1.097 175.028 176.117 0.013 0.000 1.110 4 I CA -0.550 60.746 61.300 -0.007 0.000 1.019 4 I CB 2.258 40.250 38.000 -0.014 0.000 1.227 4 I HN 0.273 nan 8.210 nan 0.000 0.434 5 D N 1.434 121.845 120.400 0.018 0.000 2.838 5 D HA 0.217 4.857 4.640 0.000 0.000 0.334 5 D C 0.153 176.474 176.300 0.034 0.000 1.315 5 D CA -0.674 53.344 54.000 0.031 0.000 0.917 5 D CB 0.757 41.574 40.800 0.028 0.000 1.435 5 D HN 0.687 nan 8.370 nan 0.000 0.517 6 K N -0.636 119.786 120.400 0.037 0.000 2.281 6 K HA -0.114 4.206 4.320 0.000 0.000 0.203 6 K C 0.578 177.193 176.600 0.024 0.000 1.046 6 K CA 1.131 57.438 56.287 0.035 0.000 0.938 6 K CB -0.456 32.060 32.500 0.027 0.000 0.737 6 K HN 0.202 nan 8.250 nan 0.000 0.458 7 N N 0.778 119.489 118.700 0.018 0.000 2.422 7 N HA -0.021 4.719 4.740 0.000 0.000 0.181 7 N C -0.206 175.308 175.510 0.006 0.000 1.080 7 N CA 0.484 53.540 53.050 0.010 0.000 0.893 7 N CB 0.174 38.665 38.487 0.007 0.000 0.973 7 N HN 0.137 nan 8.380 nan 0.000 0.456 8 T N 2.253 116.811 114.554 0.007 0.000 2.793 8 T HA 0.043 4.393 4.350 0.000 0.000 0.289 8 T C 0.463 175.162 174.700 -0.001 0.000 0.956 8 T CA 0.491 62.590 62.100 -0.001 0.000 1.177 8 T CB 0.363 69.230 68.868 -0.002 0.000 0.897 8 T HN -0.012 nan 8.240 nan 0.000 0.533 9 K N 2.699 123.093 120.400 -0.010 0.000 2.183 9 K HA 0.557 4.877 4.320 0.000 0.000 0.274 9 K C -0.702 175.885 176.600 -0.021 0.000 1.009 9 K CA -0.586 55.693 56.287 -0.012 0.000 0.888 9 K CB 1.273 33.763 32.500 -0.017 0.000 1.078 9 K HN 0.302 nan 8.250 nan 0.000 0.459 10 V N 4.845 124.747 119.914 -0.021 0.000 2.656 10 V HA 0.511 4.631 4.120 0.000 0.000 0.307 10 V C -0.155 175.908 176.094 -0.052 0.000 1.051 10 V CA -1.015 61.268 62.300 -0.028 0.000 0.893 10 V CB 1.319 33.138 31.823 -0.008 0.000 0.999 10 V HN 0.680 nan 8.190 nan 0.000 0.426 11 I N 0.772 121.307 120.570 -0.059 0.000 2.863 11 I HA 0.827 4.997 4.170 0.000 0.000 0.311 11 I C -0.510 175.567 176.117 -0.068 0.000 1.026 11 I CA -0.549 60.693 61.300 -0.097 0.000 1.077 11 I CB 2.032 39.989 38.000 -0.073 0.000 1.262 11 I HN 0.671 nan 8.210 nan 0.000 0.461 12 C N 3.605 122.831 119.300 -0.123 0.000 2.340 12 C HA 0.456 4.916 4.460 0.000 0.000 0.323 12 C C -0.227 174.845 174.990 0.137 0.000 1.260 12 C CA -0.147 58.905 59.018 0.056 0.000 1.464 12 C CB 0.981 28.817 27.740 0.160 0.000 2.156 12 C HN 0.894 nan 8.230 nan 0.000 0.476 13 Q N 2.935 122.834 119.800 0.165 0.000 2.274 13 Q HA 0.478 4.818 4.340 0.000 0.000 0.256 13 Q C 0.978 177.128 176.000 0.251 0.000 0.927 13 Q CA 0.758 56.661 55.803 0.168 0.000 0.939 13 Q CB 1.459 30.259 28.738 0.102 0.000 1.201 13 Q HN 1.261 nan 8.270 nan 0.000 0.426 14 G N 2.219 111.165 108.800 0.243 0.000 2.132 14 G HA2 -0.305 3.655 3.960 0.000 0.000 0.234 14 G HA3 -0.305 3.655 3.960 0.000 0.000 0.234 14 G C 0.247 175.324 174.900 0.296 0.000 0.989 14 G CA 0.113 45.359 45.100 0.243 0.000 0.676 14 G HN 0.711 nan 8.290 nan 0.000 0.522 15 F N 2.470 122.497 119.950 0.128 0.000 2.147 15 F HA -0.136 4.392 4.527 0.000 0.000 0.301 15 F C 2.598 178.419 175.800 0.034 0.000 1.084 15 F CA 2.879 60.954 58.000 0.125 0.000 1.268 15 F CB -0.437 38.647 39.000 0.141 0.000 1.009 15 F HN 0.417 nan 8.300 nan 0.000 0.486 16 T N -2.120 112.327 114.554 -0.179 0.000 3.107 16 T HA 0.367 4.717 4.350 0.000 0.000 0.249 16 T C 1.171 175.721 174.700 -0.250 0.000 1.096 16 T CA 0.194 61.956 62.100 -0.564 0.000 1.012 16 T CB -0.836 67.730 68.868 -0.503 0.000 0.977 16 T HN 0.306 nan 8.240 nan 0.000 0.527 17 G N 0.759 109.519 108.800 -0.067 0.000 2.580 17 G HA2 0.412 4.372 3.960 0.000 0.000 0.278 17 G HA3 0.412 4.372 3.960 0.000 0.000 0.278 17 G C 0.841 175.746 174.900 0.008 0.000 1.212 17 G CA -0.295 44.804 45.100 -0.001 0.000 0.939 17 G HN 0.196 nan 8.290 nan 0.000 0.513 18 S N -0.164 115.553 115.700 0.029 0.000 2.351 18 S HA -0.161 4.309 4.470 0.000 0.000 0.220 18 S C 2.410 177.038 174.600 0.046 0.000 1.035 18 S CA 1.331 59.549 58.200 0.031 0.000 1.031 18 S CB -0.240 62.974 63.200 0.024 0.000 0.928 18 S HN 0.565 nan 8.310 nan 0.000 0.433 19 Q N 0.633 120.474 119.800 0.070 0.000 2.123 19 Q HA 0.057 4.397 4.340 0.000 0.000 0.199 19 Q C 2.463 178.346 176.000 -0.194 0.000 0.966 19 Q CA 1.376 57.234 55.803 0.092 0.000 0.845 19 Q CB -1.135 27.752 28.738 0.249 0.000 0.907 19 Q HN 0.608 nan 8.270 nan 0.000 0.439 20 G N 0.213 108.901 108.800 -0.186 0.000 2.418 20 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 20 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 20 G C 1.495 176.352 174.900 -0.073 0.000 1.158 20 G CA 1.392 46.349 45.100 -0.238 0.000 0.771 20 G HN 0.322 nan 8.290 nan 0.000 0.545 21 T N 0.624 115.170 114.554 -0.015 0.000 2.701 21 T HA -0.094 4.256 4.350 0.000 0.000 0.263 21 T C 1.930 176.590 174.700 -0.067 0.000 1.040 21 T CA 1.153 63.260 62.100 0.010 0.000 1.147 21 T CB -0.328 68.588 68.868 0.080 0.000 0.865 21 T HN 0.220 nan 8.240 nan 0.000 0.426 22 F N 1.828 121.660 119.950 -0.197 0.000 2.069 22 F HA -0.214 4.313 4.527 0.000 0.000 0.298 22 F C 2.484 178.069 175.800 -0.359 0.000 1.113 22 F CA 1.635 59.460 58.000 -0.292 0.000 1.214 22 F CB -0.369 38.398 39.000 -0.388 0.000 0.978 22 F HN 0.289 nan 8.300 nan 0.000 0.474 23 H N -1.144 117.811 119.070 -0.191 0.000 2.529 23 H HA 0.036 4.592 4.556 0.000 0.000 0.277 23 H C 2.435 177.669 175.328 -0.157 0.000 0.999 23 H CA 1.123 57.035 56.048 -0.226 0.000 1.256 23 H CB -0.279 29.408 29.762 -0.125 0.000 1.402 23 H HN 0.284 nan 8.280 nan 0.000 0.566 24 S N 0.462 116.144 115.700 -0.030 0.000 2.387 24 S HA -0.087 4.383 4.470 0.000 0.000 0.226 24 S C 1.964 176.563 174.600 -0.001 0.000 1.026 24 S CA 0.687 58.950 58.200 0.105 0.000 0.972 24 S CB 0.134 63.546 63.200 0.354 0.000 0.814 24 S HN 0.531 nan 8.310 nan 0.000 0.477 25 E N 0.937 121.049 120.200 -0.147 0.000 2.110 25 E HA -0.156 4.194 4.350 0.000 0.000 0.193 25 E C 2.292 178.789 176.600 -0.172 0.000 0.988 25 E CA 0.892 57.185 56.400 -0.178 0.000 0.804 25 E CB -0.075 29.463 29.700 -0.270 0.000 0.745 25 E HN 0.365 nan 8.360 nan 0.000 0.458 26 Q N 0.230 119.865 119.800 -0.276 0.000 2.084 26 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 26 Q C 2.238 178.238 176.000 -0.001 0.000 0.978 26 Q CA 1.471 57.179 55.803 -0.158 0.000 0.844 26 Q CB -0.478 28.146 28.738 -0.190 0.000 0.898 26 Q HN 0.281 nan 8.270 nan 0.000 0.426 27 A N 0.822 123.652 122.820 0.017 0.000 1.902 27 A HA -0.132 4.188 4.320 0.000 0.000 0.217 27 A C 2.237 179.879 177.584 0.096 0.000 1.181 27 A CA 1.057 53.133 52.037 0.065 0.000 0.623 27 A CB -0.684 18.361 19.000 0.075 0.000 0.818 27 A HN 0.293 nan 8.150 nan 0.000 0.443 28 I N -0.199 120.407 120.570 0.061 0.000 2.163 28 I HA -0.308 3.862 4.170 0.000 0.000 0.243 28 I C 2.965 179.113 176.117 0.053 0.000 1.085 28 I CA 1.151 62.483 61.300 0.053 0.000 1.347 28 I CB -0.275 37.745 38.000 0.032 0.000 1.044 28 I HN 0.360 nan 8.210 nan 0.000 0.408 29 A N -0.390 122.455 122.820 0.042 0.000 1.978 29 A HA -0.293 4.027 4.320 0.000 0.000 0.220 29 A C 2.215 179.847 177.584 0.079 0.000 1.170 29 A CA 1.532 53.595 52.037 0.044 0.000 0.636 29 A CB -0.993 18.028 19.000 0.035 0.000 0.810 29 A HN 0.560 nan 8.150 nan 0.000 0.448 30 Y N -0.363 119.929 120.300 -0.013 0.000 2.561 30 Y HA 0.240 4.790 4.550 0.000 0.000 0.291 30 Y C 1.689 177.581 175.900 -0.013 0.000 1.141 30 Y CA 0.916 59.005 58.100 -0.017 0.000 1.303 30 Y CB 0.055 38.495 38.460 -0.035 0.000 1.015 30 Y HN 0.481 nan 8.280 nan 0.000 0.547 31 G N -0.446 108.406 108.800 0.087 0.000 2.179 31 G HA2 -0.255 3.706 3.960 0.000 0.000 0.220 31 G HA3 -0.255 3.706 3.960 0.000 0.000 0.220 31 G C 0.333 175.289 174.900 0.094 0.000 0.990 31 G CA 0.197 45.320 45.100 0.039 0.000 0.646 31 G HN 0.300 nan 8.290 nan 0.000 0.517 32 T N 1.324 115.970 114.554 0.153 0.000 2.928 32 T HA 0.289 4.639 4.350 0.000 0.000 0.305 32 T C 0.892 175.630 174.700 0.064 0.000 1.035 32 T CA 0.410 62.577 62.100 0.111 0.000 1.145 32 T CB 0.778 69.703 68.868 0.095 0.000 0.963 32 T HN 0.279 nan 8.240 nan 0.000 0.545 33 K N 3.661 124.087 120.400 0.044 0.000 2.449 33 K HA 0.137 4.457 4.320 0.000 0.000 0.237 33 K C 0.118 176.727 176.600 0.016 0.000 1.265 33 K CA -0.235 56.068 56.287 0.027 0.000 1.193 33 K CB -0.036 32.475 32.500 0.019 0.000 1.515 33 K HN 0.361 nan 8.250 nan 0.000 0.259 34 M N 1.934 121.545 119.600 0.020 0.000 2.217 34 M HA -0.012 4.468 4.480 0.000 0.000 0.352 34 M C 1.150 177.442 176.300 -0.013 0.000 1.376 34 M CA 0.299 55.595 55.300 -0.007 0.000 1.107 34 M CB 0.781 33.387 32.600 0.009 0.000 1.723 34 M HN 0.215 nan 8.290 nan 0.000 0.461 35 V N 0.421 120.314 119.914 -0.034 0.000 3.477 35 V HA 0.691 4.811 4.120 0.000 0.000 0.297 35 V C 0.602 176.704 176.094 0.014 0.000 1.433 35 V CA 0.493 62.792 62.300 -0.000 0.000 1.052 35 V CB -0.044 31.783 31.823 0.007 0.000 0.895 35 V HN 0.974 nan 8.190 nan 0.000 0.438 36 G N -1.317 107.420 108.800 -0.105 0.000 2.324 36 G HA2 0.561 4.521 3.960 0.000 0.000 0.293 36 G HA3 0.561 4.521 3.960 0.000 0.000 0.293 36 G C -0.693 173.923 174.900 -0.473 0.000 1.297 36 G CA 0.086 45.106 45.100 -0.132 0.000 0.853 36 G HN 1.012 nan 8.290 nan 0.000 0.535 37 G N -1.951 106.639 108.800 -0.349 0.000 2.695 37 G HA2 0.746 4.706 3.960 0.000 0.000 0.290 37 G HA3 0.746 4.706 3.960 0.000 0.000 0.290 37 G C -1.722 173.288 174.900 0.184 0.000 1.410 37 G CA -0.372 44.532 45.100 -0.325 0.000 0.844 37 G HN 1.355 nan 8.290 nan 0.000 0.478 38 V N 0.346 120.378 119.914 0.196 0.000 2.444 38 V HA 0.733 4.853 4.120 0.000 0.000 0.294 38 V C -0.401 175.799 176.094 0.177 0.000 1.022 38 V CA -0.499 61.923 62.300 0.204 0.000 0.850 38 V CB 1.796 33.705 31.823 0.143 0.000 0.992 38 V HN 0.793 nan 8.190 nan 0.000 0.426 39 T N 6.567 121.203 114.554 0.136 0.000 3.186 39 T HA 0.337 4.687 4.350 0.000 0.000 0.320 39 T C -2.848 171.874 174.700 0.038 0.000 0.955 39 T CA -1.067 61.078 62.100 0.075 0.000 1.030 39 T CB 1.906 70.800 68.868 0.043 0.000 1.013 39 T HN 0.316 nan 8.240 nan 0.000 0.454 40 P HA 0.191 nan 4.420 nan 0.000 0.260 40 P C 1.114 178.403 177.300 -0.018 0.000 1.172 40 P CA 1.432 64.530 63.100 -0.003 0.000 0.760 40 P CB 0.314 31.993 31.700 -0.035 0.000 0.773 41 G N 3.034 111.829 108.800 -0.009 0.000 2.213 41 G HA2 -0.267 3.693 3.960 0.000 0.000 0.236 41 G HA3 -0.267 3.693 3.960 0.000 0.000 0.236 41 G C 0.625 175.513 174.900 -0.020 0.000 0.991 41 G CA -0.063 45.026 45.100 -0.019 0.000 0.629 41 G HN 0.553 nan 8.290 nan 0.000 0.517 42 K N 0.696 121.088 120.400 -0.014 0.000 2.564 42 K HA 0.386 4.706 4.320 0.000 0.000 0.205 42 K C 1.208 177.792 176.600 -0.027 0.000 1.053 42 K CA 0.068 56.339 56.287 -0.027 0.000 1.072 42 K CB 1.189 33.663 32.500 -0.043 0.000 0.822 42 K HN 0.393 nan 8.250 nan 0.000 0.497 43 G N -0.159 108.635 108.800 -0.010 0.000 2.491 43 G HA2 0.313 4.273 3.960 0.000 0.000 0.238 43 G HA3 0.313 4.273 3.960 0.000 0.000 0.238 43 G C 0.968 175.831 174.900 -0.062 0.000 1.277 43 G CA 0.578 45.662 45.100 -0.026 0.000 0.851 43 G HN 0.335 nan 8.290 nan 0.000 0.573 44 G N 0.151 108.870 108.800 -0.135 0.000 2.199 44 G HA2 -0.165 3.795 3.960 0.000 0.000 0.254 44 G HA3 -0.165 3.795 3.960 0.000 0.000 0.254 44 G C 0.726 175.568 174.900 -0.096 0.000 0.982 44 G CA 1.331 46.367 45.100 -0.107 0.000 0.632 44 G HN 1.747 nan 8.290 nan 0.000 0.529 45 T N -1.508 112.990 114.554 -0.093 0.000 2.910 45 T HA 0.774 5.124 4.350 0.000 0.000 0.279 45 T C 0.229 174.898 174.700 -0.051 0.000 0.989 45 T CA 0.570 62.636 62.100 -0.055 0.000 0.968 45 T CB 2.056 70.901 68.868 -0.039 0.000 1.135 45 T HN 1.417 nan 8.240 nan 0.000 0.562 46 T N -1.394 113.160 114.554 0.001 0.000 2.906 46 T HA 0.629 4.979 4.350 0.000 0.000 0.295 46 T C -1.345 173.431 174.700 0.128 0.000 1.061 46 T CA -0.760 61.370 62.100 0.050 0.000 1.000 46 T CB 1.568 70.450 68.868 0.022 0.000 1.103 46 T HN 1.127 nan 8.240 nan 0.000 0.486 47 H N 1.835 120.927 119.070 0.037 0.000 3.026 47 H HA 0.470 5.026 4.556 0.000 0.000 0.352 47 H C 0.265 175.588 175.328 -0.009 0.000 1.090 47 H CA -0.988 55.009 56.048 -0.085 0.000 1.268 47 H CB 0.839 30.427 29.762 -0.289 0.000 1.816 47 H HN 0.887 nan 8.280 nan 0.000 0.518 48 L N 4.126 125.089 121.223 -0.435 0.000 3.839 48 L HA -0.271 4.069 4.340 0.000 0.000 0.416 48 L C 1.120 177.976 176.870 -0.023 0.000 1.195 48 L CA 0.950 55.641 54.840 -0.247 0.000 0.946 48 L CB -1.811 40.105 42.059 -0.238 0.000 1.891 48 L HN 1.162 nan 8.230 nan 0.000 0.963 49 G N -0.548 108.248 108.800 -0.006 0.000 2.179 49 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 49 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 49 G C 0.037 174.981 174.900 0.072 0.000 1.010 49 G CA 0.812 45.929 45.100 0.028 0.000 0.736 49 G HN 0.402 nan 8.290 nan 0.000 0.513 50 L N 0.361 121.672 121.223 0.146 0.000 2.333 50 L HA 0.619 4.960 4.340 0.000 0.000 0.263 50 L C -1.986 174.962 176.870 0.129 0.000 1.014 50 L CA -2.728 52.200 54.840 0.147 0.000 0.820 50 L CB 2.528 44.691 42.059 0.174 0.000 1.352 50 L HN -0.130 nan 8.230 nan 0.000 0.421 51 P HA 0.148 nan 4.420 nan 0.000 0.275 51 P C -1.064 176.057 177.300 -0.298 0.000 1.228 51 P CA -0.236 62.736 63.100 -0.213 0.000 0.786 51 P CB 1.564 33.042 31.700 -0.370 0.000 0.927 52 V N 3.733 123.435 119.914 -0.353 0.000 2.459 52 V HA 0.392 4.512 4.120 0.000 0.000 0.295 52 V C -0.029 175.764 176.094 -0.501 0.000 1.029 52 V CA -0.287 61.909 62.300 -0.174 0.000 0.874 52 V CB 0.626 32.465 31.823 0.026 0.000 0.985 52 V HN 0.368 nan 8.190 nan 0.000 0.438 53 F N 2.262 122.252 119.950 0.066 0.000 2.522 53 F HA 0.511 5.038 4.527 0.000 0.000 0.324 53 F C 1.360 177.178 175.800 0.030 0.000 1.077 53 F CA -0.808 57.212 58.000 0.034 0.000 0.944 53 F CB 1.423 40.431 39.000 0.014 0.000 1.175 53 F HN 0.331 nan 8.300 nan 0.000 0.468 54 N N -0.133 118.686 118.700 0.199 0.000 2.331 54 N HA -0.053 4.688 4.740 0.000 0.000 0.180 54 N C 0.424 175.997 175.510 0.105 0.000 1.019 54 N CA 1.025 54.142 53.050 0.112 0.000 0.881 54 N CB 0.093 38.625 38.487 0.075 0.000 0.972 54 N HN 0.761 nan 8.380 nan 0.000 0.435 55 T N -4.242 110.389 114.554 0.129 0.000 2.864 55 T HA 0.384 4.735 4.350 0.000 0.000 0.299 55 T C 1.138 175.860 174.700 0.037 0.000 1.166 55 T CA -0.795 61.344 62.100 0.065 0.000 1.007 55 T CB 1.551 70.439 68.868 0.033 0.000 1.219 55 T HN -0.260 nan 8.240 nan 0.000 0.506 56 V N 1.425 121.340 119.914 0.002 0.000 2.548 56 V HA -0.047 4.073 4.120 0.000 0.000 0.249 56 V C 2.909 178.943 176.094 -0.101 0.000 1.055 56 V CA 1.478 63.752 62.300 -0.042 0.000 1.065 56 V CB -0.910 30.897 31.823 -0.028 0.000 0.681 56 V HN 0.836 nan 8.190 nan 0.000 0.462 57 R N 0.001 120.456 120.500 -0.075 0.000 2.096 57 R HA -0.157 4.183 4.340 0.000 0.000 0.235 57 R C 2.330 178.541 176.300 -0.149 0.000 1.127 57 R CA 1.609 57.653 56.100 -0.093 0.000 0.968 57 R CB -0.231 30.036 30.300 -0.055 0.000 0.861 57 R HN 0.625 nan 8.270 nan 0.000 0.440 58 E N 0.371 120.486 120.200 -0.140 0.000 2.051 58 E HA -0.175 4.175 4.350 0.000 0.000 0.192 58 E C 2.092 178.299 176.600 -0.655 0.000 0.991 58 E CA 1.118 57.400 56.400 -0.198 0.000 0.799 58 E CB -0.129 29.588 29.700 0.028 0.000 0.748 58 E HN 0.350 nan 8.360 nan 0.000 0.449 59 A N 1.030 123.349 122.820 -0.835 0.000 1.883 59 A HA -0.187 4.133 4.320 0.000 0.000 0.217 59 A C 2.519 179.684 177.584 -0.698 0.000 1.186 59 A CA 1.488 52.750 52.037 -1.292 0.000 0.624 59 A CB -0.793 17.906 19.000 -0.502 0.000 0.822 59 A HN 0.133 nan 8.150 nan 0.000 0.444 60 V N -0.377 119.310 119.914 -0.378 0.000 2.358 60 V HA -0.204 3.916 4.120 0.000 0.000 0.246 60 V C 3.023 178.994 176.094 -0.204 0.000 1.047 60 V CA 1.866 64.027 62.300 -0.230 0.000 1.035 60 V CB -1.136 30.598 31.823 -0.148 0.000 0.658 60 V HN 0.631 nan 8.190 nan 0.000 0.452 61 A N -0.092 122.599 122.820 -0.215 0.000 1.930 61 A HA -0.038 4.282 4.320 0.000 0.000 0.217 61 A C 2.363 179.863 177.584 -0.140 0.000 1.175 61 A CA 1.898 53.848 52.037 -0.144 0.000 0.627 61 A CB -0.622 18.311 19.000 -0.111 0.000 0.815 61 A HN 0.550 nan 8.150 nan 0.000 0.443 62 A N -0.859 121.819 122.820 -0.236 0.000 1.970 62 A HA 0.046 4.366 4.320 0.000 0.000 0.216 62 A C 2.222 179.761 177.584 -0.076 0.000 1.170 62 A CA 2.240 54.198 52.037 -0.132 0.000 0.645 62 A CB -0.610 18.312 19.000 -0.131 0.000 0.816 62 A HN 0.774 nan 8.150 nan 0.000 0.447 63 T N -6.429 108.040 114.554 -0.143 0.000 2.959 63 T HA 0.421 4.771 4.350 0.000 0.000 0.254 63 T C 1.399 176.063 174.700 -0.061 0.000 1.003 63 T CA 1.113 63.174 62.100 -0.065 0.000 0.950 63 T CB 0.280 69.114 68.868 -0.056 0.000 1.090 63 T HN 1.667 nan 8.240 nan 0.000 0.503 64 G N 1.939 110.688 108.800 -0.084 0.000 2.155 64 G HA2 -0.063 3.897 3.960 0.000 0.000 0.257 64 G HA3 -0.063 3.897 3.960 0.000 0.000 0.257 64 G C 0.399 175.263 174.900 -0.059 0.000 0.983 64 G CA 0.074 45.137 45.100 -0.063 0.000 0.676 64 G HN 1.306 nan 8.290 nan 0.000 0.528 65 A N -0.014 122.763 122.820 -0.072 0.000 2.531 65 A HA 0.585 4.905 4.320 0.000 0.000 0.236 65 A C 1.546 179.095 177.584 -0.058 0.000 1.062 65 A CA 1.710 53.711 52.037 -0.060 0.000 0.760 65 A CB 0.250 19.208 19.000 -0.070 0.000 0.995 65 A HN 1.595 nan 8.150 nan 0.000 0.501 66 T N -1.316 113.211 114.554 -0.046 0.000 3.010 66 T HA 0.562 4.912 4.350 0.000 0.000 0.257 66 T C 0.358 175.032 174.700 -0.043 0.000 1.020 66 T CA 0.564 62.638 62.100 -0.044 0.000 0.938 66 T CB 0.035 68.882 68.868 -0.036 0.000 1.049 66 T HN 1.500 nan 8.240 nan 0.000 0.522 67 A N 0.768 123.563 122.820 -0.041 0.000 2.386 67 A HA 0.819 5.139 4.320 0.000 0.000 0.311 67 A C -0.481 177.080 177.584 -0.038 0.000 1.068 67 A CA -0.749 51.264 52.037 -0.040 0.000 0.743 67 A CB 1.987 20.966 19.000 -0.034 0.000 1.258 67 A HN 0.265 nan 8.150 nan 0.000 0.429 68 S N 0.720 116.397 115.700 -0.039 0.000 2.538 68 S HA 0.621 5.091 4.470 0.000 0.000 0.288 68 S C -1.398 173.182 174.600 -0.034 0.000 1.108 68 S CA -0.453 57.729 58.200 -0.030 0.000 0.971 68 S CB 1.466 64.648 63.200 -0.029 0.000 1.041 68 S HN 1.688 nan 8.310 nan 0.000 0.483 69 V N 6.554 126.462 119.914 -0.010 0.000 2.459 69 V HA 0.650 4.770 4.120 0.000 0.000 0.295 69 V C -0.934 175.127 176.094 -0.054 0.000 1.029 69 V CA -0.744 61.526 62.300 -0.050 0.000 0.874 69 V CB 1.261 33.102 31.823 0.032 0.000 0.985 69 V HN 0.901 nan 8.190 nan 0.000 0.438 70 I N 7.174 127.624 120.570 -0.200 0.000 2.362 70 I HA 0.392 4.562 4.170 0.000 0.000 0.289 70 I C -1.161 174.767 176.117 -0.315 0.000 0.994 70 I CA -0.363 60.857 61.300 -0.132 0.000 1.158 70 I CB 1.563 39.516 38.000 -0.078 0.000 1.315 70 I HN 0.639 nan 8.210 nan 0.000 0.451 71 Y N 5.392 125.753 120.300 0.102 0.000 2.578 71 Y HA 0.368 4.918 4.550 0.000 0.000 0.317 71 Y C -0.173 175.800 175.900 0.122 0.000 0.940 71 Y CA -0.446 57.725 58.100 0.118 0.000 1.174 71 Y CB 0.855 39.414 38.460 0.165 0.000 1.198 71 Y HN 0.203 nan 8.280 nan 0.000 0.597 72 V N 2.117 122.145 119.914 0.189 0.000 2.472 72 V HA 0.397 4.517 4.120 0.000 0.000 0.290 72 V C -2.156 174.042 176.094 0.174 0.000 1.037 72 V CA -2.596 59.825 62.300 0.202 0.000 0.908 72 V CB 1.769 33.704 31.823 0.186 0.000 0.985 72 V HN 0.142 nan 8.190 nan 0.000 0.454 73 P HA 0.056 nan 4.420 nan 0.000 0.266 73 P C 0.688 177.976 177.300 -0.021 0.000 1.195 73 P CA 0.283 63.446 63.100 0.106 0.000 0.768 73 P CB 0.627 32.420 31.700 0.154 0.000 0.838 74 A N 6.140 128.916 122.820 -0.072 0.000 1.915 74 A HA -0.200 4.120 4.320 0.000 0.000 0.220 74 A C -0.377 177.067 177.584 -0.233 0.000 1.198 74 A CA 2.148 54.115 52.037 -0.116 0.000 0.647 74 A CB -2.605 16.340 19.000 -0.093 0.000 0.825 74 A HN 0.520 nan 8.150 nan 0.000 0.456 75 P HA -0.114 nan 4.420 nan 0.000 0.220 75 P C 0.391 177.278 177.300 -0.688 0.000 1.144 75 P CA 1.009 63.711 63.100 -0.663 0.000 0.800 75 P CB -0.110 30.977 31.700 -1.020 0.000 0.772 76 F N -4.042 115.915 119.950 0.012 0.000 2.661 76 F HA 0.216 4.743 4.527 0.000 0.000 0.306 76 F C 1.922 177.727 175.800 0.008 0.000 1.094 76 F CA -0.623 57.384 58.000 0.012 0.000 1.254 76 F CB -1.352 37.660 39.000 0.020 0.000 1.040 76 F HN -0.086 nan 8.300 nan 0.000 0.562 77 C N 0.660 120.000 119.300 0.067 0.000 2.432 77 C HA -0.177 4.283 4.460 0.000 0.000 0.277 77 C C 2.993 178.003 174.990 0.033 0.000 1.249 77 C CA 1.359 60.406 59.018 0.047 0.000 1.725 77 C CB -0.602 27.137 27.740 -0.002 0.000 2.028 77 C HN 0.548 nan 8.230 nan 0.000 0.477 78 K N 0.668 121.078 120.400 0.015 0.000 2.044 78 K HA -0.257 4.063 4.320 0.000 0.000 0.210 78 K C 1.614 178.232 176.600 0.029 0.000 1.049 78 K CA 2.452 58.744 56.287 0.009 0.000 0.927 78 K CB -0.431 32.069 32.500 0.001 0.000 0.713 78 K HN 0.478 nan 8.250 nan 0.000 0.443 79 D N -0.226 120.211 120.400 0.062 0.000 2.097 79 D HA -0.111 4.529 4.640 0.000 0.000 0.195 79 D C 1.761 178.095 176.300 0.056 0.000 0.989 79 D CA 1.585 55.627 54.000 0.069 0.000 0.827 79 D CB -0.059 40.810 40.800 0.114 0.000 0.966 79 D HN 0.144 nan 8.370 nan 0.000 0.456 80 S N -0.672 115.071 115.700 0.072 0.000 2.356 80 S HA -0.117 4.353 4.470 0.000 0.000 0.223 80 S C 2.111 176.726 174.600 0.024 0.000 1.032 80 S CA 0.904 59.137 58.200 0.055 0.000 1.005 80 S CB -0.290 62.954 63.200 0.073 0.000 0.867 80 S HN 0.333 nan 8.310 nan 0.000 0.449 81 I N 1.184 121.761 120.570 0.013 0.000 2.252 81 I HA -0.163 4.007 4.170 0.000 0.000 0.245 81 I C 1.962 178.073 176.117 -0.010 0.000 1.102 81 I CA 1.037 62.333 61.300 -0.008 0.000 1.385 81 I CB -0.326 37.663 38.000 -0.019 0.000 1.064 81 I HN 0.227 nan 8.210 nan 0.000 0.414 82 L N 0.247 121.468 121.223 -0.002 0.000 2.156 82 L HA -0.179 4.161 4.340 0.000 0.000 0.208 82 L C 2.585 179.453 176.870 -0.005 0.000 1.095 82 L CA 1.188 56.025 54.840 -0.005 0.000 0.770 82 L CB -0.544 41.515 42.059 -0.000 0.000 0.914 82 L HN 0.310 nan 8.230 nan 0.000 0.439 83 E N 0.719 120.921 120.200 0.003 0.000 2.077 83 E HA -0.242 4.109 4.350 0.000 0.000 0.193 83 E C 2.229 178.823 176.600 -0.010 0.000 0.989 83 E CA 1.229 57.629 56.400 0.000 0.000 0.800 83 E CB 0.030 29.736 29.700 0.010 0.000 0.746 83 E HN 0.436 nan 8.360 nan 0.000 0.452 84 A N 1.124 123.937 122.820 -0.011 0.000 1.902 84 A HA -0.150 4.170 4.320 0.000 0.000 0.217 84 A C 2.175 179.741 177.584 -0.029 0.000 1.181 84 A CA 1.349 53.372 52.037 -0.022 0.000 0.623 84 A CB -0.623 18.363 19.000 -0.023 0.000 0.818 84 A HN 0.350 nan 8.150 nan 0.000 0.443 85 I N -0.319 120.235 120.570 -0.026 0.000 2.226 85 I HA -0.256 3.914 4.170 0.000 0.000 0.245 85 I C 2.229 178.330 176.117 -0.028 0.000 1.100 85 I CA 2.005 63.287 61.300 -0.029 0.000 1.374 85 I CB -0.405 37.579 38.000 -0.027 0.000 1.057 85 I HN 0.439 nan 8.210 nan 0.000 0.413 86 D N 0.926 121.313 120.400 -0.023 0.000 2.224 86 D HA -0.100 4.540 4.640 0.000 0.000 0.205 86 D C 1.924 178.208 176.300 -0.027 0.000 0.965 86 D CA 0.995 54.982 54.000 -0.022 0.000 0.852 86 D CB 0.154 40.945 40.800 -0.016 0.000 0.947 86 D HN 0.298 nan 8.370 nan 0.000 0.494 87 A N -0.946 121.855 122.820 -0.032 0.000 2.251 87 A HA 0.488 4.809 4.320 0.000 0.000 0.209 87 A C 1.821 179.376 177.584 -0.047 0.000 1.187 87 A CA 0.752 52.763 52.037 -0.042 0.000 0.823 87 A CB -0.424 18.546 19.000 -0.050 0.000 0.846 87 A HN 0.427 nan 8.150 nan 0.000 0.486 88 G N -0.885 107.891 108.800 -0.041 0.000 2.175 88 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 88 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 88 G C 0.128 175.001 174.900 -0.044 0.000 0.982 88 G CA -0.006 45.069 45.100 -0.041 0.000 0.641 88 G HN 0.304 nan 8.290 nan 0.000 0.527 89 I N 0.803 121.345 120.570 -0.046 0.000 2.752 89 I HA 0.078 4.248 4.170 0.000 0.000 0.289 89 I C 1.362 177.453 176.117 -0.044 0.000 1.197 89 I CA 0.699 61.971 61.300 -0.047 0.000 1.432 89 I CB 1.012 38.984 38.000 -0.046 0.000 1.359 89 I HN -0.003 nan 8.210 nan 0.000 0.571 90 K N 4.631 125.005 120.400 -0.044 0.000 2.354 90 K HA 0.215 4.535 4.320 0.000 0.000 0.194 90 K C -0.216 176.354 176.600 -0.049 0.000 1.038 90 K CA 0.116 56.376 56.287 -0.044 0.000 1.052 90 K CB 0.289 32.764 32.500 -0.041 0.000 0.861 90 K HN 0.402 nan 8.250 nan 0.000 0.535 91 L N 1.077 122.270 121.223 -0.050 0.000 2.439 91 L HA 0.485 4.825 4.340 0.000 0.000 0.270 91 L C -1.423 175.413 176.870 -0.057 0.000 0.972 91 L CA -0.454 54.352 54.840 -0.056 0.000 0.836 91 L CB 1.342 43.369 42.059 -0.054 0.000 1.255 91 L HN -0.088 nan 8.230 nan 0.000 0.404 92 I N 5.858 126.389 120.570 -0.064 0.000 2.433 92 I HA 0.485 4.655 4.170 0.000 0.000 0.292 92 I C -0.856 175.211 176.117 -0.084 0.000 1.001 92 I CA -0.739 60.521 61.300 -0.067 0.000 1.119 92 I CB 2.032 39.995 38.000 -0.063 0.000 1.289 92 I HN 0.370 nan 8.210 nan 0.000 0.438 93 I N 4.806 125.319 120.570 -0.095 0.000 2.411 93 I HA 0.261 4.431 4.170 0.000 0.000 0.284 93 I C -0.166 175.854 176.117 -0.162 0.000 1.012 93 I CA -0.329 60.900 61.300 -0.119 0.000 1.119 93 I CB 1.341 39.274 38.000 -0.111 0.000 1.261 93 I HN 0.484 nan 8.210 nan 0.000 0.448 94 T N 6.768 121.228 114.554 -0.157 0.000 2.770 94 T HA 0.393 4.743 4.350 0.000 0.000 0.297 94 T C 1.583 176.161 174.700 -0.202 0.000 0.997 94 T CA -0.316 61.679 62.100 -0.175 0.000 0.949 94 T CB 1.561 70.357 68.868 -0.120 0.000 0.941 94 T HN 0.227 nan 8.240 nan 0.000 0.457 95 I N 1.686 122.074 120.570 -0.304 0.000 2.584 95 I HA -0.005 4.165 4.170 0.000 0.000 0.255 95 I C 1.487 177.527 176.117 -0.127 0.000 1.145 95 I CA 0.524 61.672 61.300 -0.254 0.000 1.462 95 I CB -1.311 36.426 38.000 -0.437 0.000 1.102 95 I HN 0.512 nan 8.210 nan 0.000 0.433 96 T N 3.569 118.058 114.554 -0.108 0.000 2.830 96 T HA -0.108 4.242 4.350 0.000 0.000 0.282 96 T C 0.528 175.207 174.700 -0.036 0.000 1.024 96 T CA 0.501 62.581 62.100 -0.035 0.000 1.144 96 T CB 0.677 69.531 68.868 -0.023 0.000 1.035 96 T HN 0.190 nan 8.240 nan 0.000 0.507 97 E N 1.124 121.319 120.200 -0.009 0.000 2.202 97 E HA 0.469 4.819 4.350 0.000 0.000 0.272 97 E C 0.832 177.423 176.600 -0.016 0.000 0.951 97 E CA 0.008 56.401 56.400 -0.013 0.000 0.813 97 E CB 1.363 31.071 29.700 0.013 0.000 1.151 97 E HN 0.898 nan 8.360 nan 0.000 0.398 98 G N 3.867 112.653 108.800 -0.023 0.000 2.132 98 G HA2 -0.221 3.739 3.960 0.000 0.000 0.228 98 G HA3 -0.221 3.739 3.960 0.000 0.000 0.228 98 G C 0.274 175.147 174.900 -0.045 0.000 1.000 98 G CA 0.176 45.259 45.100 -0.029 0.000 0.693 98 G HN 0.482 nan 8.290 nan 0.000 0.515 99 I N 1.646 122.186 120.570 -0.049 0.000 2.533 99 I HA 0.186 4.356 4.170 0.000 0.000 0.284 99 I C -1.426 174.661 176.117 -0.051 0.000 1.109 99 I CA -1.804 59.463 61.300 -0.056 0.000 1.412 99 I CB 0.766 38.733 38.000 -0.055 0.000 1.396 99 I HN -0.090 nan 8.210 nan 0.000 0.543 100 P HA -0.032 nan 4.420 nan 0.000 0.263 100 P C 0.700 177.977 177.300 -0.040 0.000 1.175 100 P CA 0.291 63.365 63.100 -0.044 0.000 0.761 100 P CB 0.480 32.153 31.700 -0.045 0.000 0.794 101 T N 2.568 117.101 114.554 -0.035 0.000 2.720 101 T HA -0.156 4.194 4.350 0.000 0.000 0.268 101 T C 1.690 176.370 174.700 -0.033 0.000 1.037 101 T CA 1.286 63.366 62.100 -0.034 0.000 1.144 101 T CB -0.560 68.291 68.868 -0.029 0.000 0.864 101 T HN 0.342 nan 8.240 nan 0.000 0.444 102 L N 0.752 121.958 121.223 -0.029 0.000 2.191 102 L HA -0.130 4.210 4.340 0.000 0.000 0.212 102 L C 2.347 179.201 176.870 -0.027 0.000 1.103 102 L CA 1.080 55.905 54.840 -0.026 0.000 0.769 102 L CB -0.590 41.456 42.059 -0.022 0.000 0.908 102 L HN 0.185 nan 8.230 nan 0.000 0.438 103 D N -0.526 119.856 120.400 -0.031 0.000 2.123 103 D HA -0.149 4.491 4.640 0.000 0.000 0.200 103 D C 2.238 178.518 176.300 -0.033 0.000 0.976 103 D CA 1.021 55.003 54.000 -0.030 0.000 0.831 103 D CB -0.009 40.771 40.800 -0.034 0.000 0.974 103 D HN 0.093 nan 8.370 nan 0.000 0.469 104 M N 0.278 119.854 119.600 -0.039 0.000 2.296 104 M HA -0.015 4.465 4.480 0.000 0.000 0.265 104 M C 2.155 178.430 176.300 -0.042 0.000 1.064 104 M CA 0.601 55.874 55.300 -0.045 0.000 1.109 104 M CB -0.767 31.801 32.600 -0.053 0.000 1.396 104 M HN 0.086 nan 8.290 nan 0.000 0.430 105 L N -0.470 120.731 121.223 -0.036 0.000 2.017 105 L HA -0.240 4.100 4.340 0.000 0.000 0.208 105 L C 2.125 178.976 176.870 -0.031 0.000 1.073 105 L CA 1.508 56.328 54.840 -0.033 0.000 0.745 105 L CB -0.421 41.621 42.059 -0.028 0.000 0.894 105 L HN 0.231 nan 8.230 nan 0.000 0.432 106 T N -1.059 113.479 114.554 -0.027 0.000 2.777 106 T HA -0.154 4.196 4.350 0.000 0.000 0.266 106 T C 1.881 176.565 174.700 -0.027 0.000 1.040 106 T CA 1.443 63.528 62.100 -0.024 0.000 1.141 106 T CB -0.185 68.671 68.868 -0.020 0.000 0.868 106 T HN 0.157 nan 8.240 nan 0.000 0.444 107 V N 1.764 121.660 119.914 -0.030 0.000 2.343 107 V HA -0.167 3.953 4.120 0.000 0.000 0.247 107 V C 2.516 178.587 176.094 -0.040 0.000 1.051 107 V CA 1.654 63.934 62.300 -0.033 0.000 1.036 107 V CB -0.502 31.300 31.823 -0.036 0.000 0.654 107 V HN 0.335 nan 8.190 nan 0.000 0.451 108 K N 0.456 120.829 120.400 -0.044 0.000 2.097 108 K HA -0.125 4.195 4.320 0.000 0.000 0.206 108 K C 1.821 178.394 176.600 -0.044 0.000 1.049 108 K CA 1.745 58.003 56.287 -0.050 0.000 0.933 108 K CB -0.746 31.722 32.500 -0.053 0.000 0.717 108 K HN 0.285 nan 8.250 nan 0.000 0.442 109 V N 0.858 120.750 119.914 -0.037 0.000 2.358 109 V HA -0.188 3.932 4.120 0.000 0.000 0.246 109 V C 2.336 178.411 176.094 -0.031 0.000 1.047 109 V CA 1.952 64.232 62.300 -0.032 0.000 1.035 109 V CB -0.497 31.309 31.823 -0.027 0.000 0.658 109 V HN 0.335 nan 8.190 nan 0.000 0.452 110 K N 0.543 120.925 120.400 -0.030 0.000 2.002 110 K HA -0.129 4.191 4.320 0.000 0.000 0.209 110 K C 1.948 178.528 176.600 -0.033 0.000 1.048 110 K CA 1.703 57.972 56.287 -0.029 0.000 0.930 110 K CB -0.753 31.731 32.500 -0.026 0.000 0.714 110 K HN 0.358 nan 8.250 nan 0.000 0.438 111 L N 0.728 121.927 121.223 -0.039 0.000 2.021 111 L HA -0.290 4.050 4.340 0.000 0.000 0.215 111 L C 1.992 178.834 176.870 -0.046 0.000 1.074 111 L CA 1.808 56.621 54.840 -0.045 0.000 0.760 111 L CB -0.617 41.410 42.059 -0.054 0.000 0.889 111 L HN 0.292 nan 8.230 nan 0.000 0.433 112 D N -0.424 119.948 120.400 -0.046 0.000 2.117 112 D HA -0.180 4.460 4.640 0.000 0.000 0.198 112 D C 2.158 178.435 176.300 -0.038 0.000 0.982 112 D CA 1.102 55.075 54.000 -0.045 0.000 0.828 112 D CB -0.062 40.711 40.800 -0.045 0.000 0.967 112 D HN 0.336 nan 8.370 nan 0.000 0.464 113 E N 0.044 120.225 120.200 -0.033 0.000 2.106 113 E HA -0.028 4.322 4.350 0.000 0.000 0.192 113 E C 1.752 178.335 176.600 -0.028 0.000 0.984 113 E CA 0.937 57.320 56.400 -0.028 0.000 0.806 113 E CB 0.037 29.722 29.700 -0.025 0.000 0.750 113 E HN 0.182 nan 8.360 nan 0.000 0.458 114 A N -0.224 122.578 122.820 -0.030 0.000 2.251 114 A HA 0.270 4.590 4.320 0.000 0.000 0.209 114 A C 1.525 179.089 177.584 -0.033 0.000 1.187 114 A CA 0.670 52.690 52.037 -0.030 0.000 0.823 114 A CB -0.297 18.685 19.000 -0.030 0.000 0.846 114 A HN 0.296 nan 8.150 nan 0.000 0.486 115 G N -0.778 108.000 108.800 -0.036 0.000 2.246 115 G HA2 -0.155 3.805 3.960 0.000 0.000 0.273 115 G HA3 -0.155 3.805 3.960 0.000 0.000 0.273 115 G C -0.025 174.849 174.900 -0.043 0.000 1.055 115 G CA 0.347 45.424 45.100 -0.039 0.000 0.851 115 G HN 0.782 nan 8.290 nan 0.000 0.500 116 V N -0.295 119.592 119.914 -0.046 0.000 2.547 116 V HA 0.675 4.795 4.120 0.000 0.000 0.299 116 V C 0.673 176.731 176.094 -0.059 0.000 1.040 116 V CA -1.008 61.262 62.300 -0.050 0.000 0.913 116 V CB 1.822 33.618 31.823 -0.046 0.000 0.992 116 V HN 0.512 nan 8.190 nan 0.000 0.449 117 R N 4.065 124.527 120.500 -0.063 0.000 2.254 117 R HA 0.651 4.991 4.340 0.000 0.000 0.318 117 R C -0.697 175.555 176.300 -0.079 0.000 1.031 117 R CA -0.101 55.953 56.100 -0.075 0.000 0.905 117 R CB 0.890 31.143 30.300 -0.079 0.000 1.050 117 R HN 0.786 nan 8.270 nan 0.000 0.456 118 M N 5.938 125.486 119.600 -0.088 0.000 2.326 118 M HA 0.454 4.934 4.480 0.000 0.000 0.306 118 M C -1.507 174.727 176.300 -0.109 0.000 1.054 118 M CA -0.867 54.378 55.300 -0.092 0.000 0.922 118 M CB 1.330 33.880 32.600 -0.085 0.000 1.632 118 M HN 0.476 nan 8.290 nan 0.000 0.436 119 I N 4.423 124.926 120.570 -0.112 0.000 2.339 119 I HA 0.824 4.994 4.170 0.000 0.000 0.290 119 I C 0.653 176.694 176.117 -0.127 0.000 0.994 119 I CA 0.019 61.244 61.300 -0.125 0.000 1.191 119 I CB 0.232 38.163 38.000 -0.116 0.000 1.343 119 I HN 0.963 nan 8.210 nan 0.000 0.458 120 G N 8.588 117.305 108.800 -0.139 0.000 2.362 120 G HA2 -0.016 3.944 3.960 0.000 0.000 0.517 120 G HA3 -0.016 3.944 3.960 0.000 0.000 0.517 120 G C -3.244 171.578 174.900 -0.130 0.000 1.256 120 G CA -0.769 44.248 45.100 -0.137 0.000 1.027 120 G HN 0.403 nan 8.290 nan 0.000 0.491 121 P HA 0.268 nan 4.420 nan 0.000 0.333 121 P C 0.379 177.603 177.300 -0.127 0.000 1.315 121 P CA 0.347 63.378 63.100 -0.115 0.000 0.746 121 P CB 0.236 31.880 31.700 -0.094 0.000 1.575 122 N N -2.005 116.629 118.700 -0.109 0.000 2.699 122 N HA -0.173 4.567 4.740 0.000 0.000 0.256 122 N C -0.744 174.682 175.510 -0.140 0.000 0.993 122 N CA 0.578 53.563 53.050 -0.108 0.000 0.759 122 N CB -1.785 36.630 38.487 -0.119 0.000 0.906 122 N HN 0.678 nan 8.380 nan 0.000 0.541 123 C N -2.483 116.746 119.300 -0.117 0.000 3.154 123 C HA 0.813 5.273 4.460 0.000 0.000 0.312 123 C C -1.582 173.369 174.990 -0.065 0.000 1.349 123 C CA -1.137 57.815 59.018 -0.110 0.000 1.518 123 C CB 1.730 29.395 27.740 -0.125 0.000 1.934 123 C HN 0.252 nan 8.230 nan 0.000 0.462 124 P HA 0.315 nan 4.420 nan 0.000 0.251 124 P C 0.809 178.118 177.300 0.016 0.000 1.223 124 P CA 1.658 64.781 63.100 0.039 0.000 0.796 124 P CB 0.348 32.132 31.700 0.139 0.000 1.068 125 G N -0.684 108.100 108.800 -0.026 0.000 2.451 125 G HA2 -0.074 3.886 3.960 0.000 0.000 0.208 125 G HA3 -0.074 3.886 3.960 0.000 0.000 0.208 125 G C -1.351 173.532 174.900 -0.028 0.000 1.248 125 G CA -0.335 44.739 45.100 -0.043 0.000 0.989 125 G HN 0.098 nan 8.290 nan 0.000 0.559 126 V N 0.522 120.410 119.914 -0.044 0.000 2.789 126 V HA 0.821 4.941 4.120 0.000 0.000 0.311 126 V C -0.036 176.005 176.094 -0.088 0.000 1.073 126 V CA -0.388 61.886 62.300 -0.043 0.000 0.921 126 V CB 1.859 33.653 31.823 -0.048 0.000 1.009 126 V HN 1.192 nan 8.190 nan 0.000 0.426 127 I N 2.157 122.668 120.570 -0.097 0.000 2.610 127 I HA 0.492 4.662 4.170 0.000 0.000 0.289 127 I C -0.718 175.333 176.117 -0.109 0.000 1.163 127 I CA 0.096 61.274 61.300 -0.204 0.000 1.044 127 I CB 2.271 39.993 38.000 -0.464 0.000 1.251 127 I HN 0.673 nan 8.210 nan 0.000 0.424 128 T N 8.577 123.099 114.554 -0.055 0.000 2.929 128 T HA 0.380 4.730 4.350 0.000 0.000 0.331 128 T C -2.567 172.171 174.700 0.063 0.000 1.120 128 T CA -1.117 61.002 62.100 0.031 0.000 0.973 128 T CB 0.776 69.676 68.868 0.054 0.000 1.036 128 T HN 0.348 nan 8.240 nan 0.000 0.502 129 P HA 0.152 nan 4.420 nan 0.000 0.261 129 P C 1.166 178.577 177.300 0.186 0.000 1.173 129 P CA 1.086 64.290 63.100 0.174 0.000 0.760 129 P CB 0.344 32.155 31.700 0.184 0.000 0.783 130 G N 2.999 111.932 108.800 0.222 0.000 2.336 130 G HA2 -0.288 3.672 3.960 0.000 0.000 0.233 130 G HA3 -0.288 3.672 3.960 0.000 0.000 0.233 130 G C 0.925 175.863 174.900 0.062 0.000 1.053 130 G CA 0.296 45.431 45.100 0.059 0.000 0.625 130 G HN 0.546 nan 8.290 nan 0.000 0.511 131 E N -1.459 118.832 120.200 0.152 0.000 2.288 131 E HA 0.406 4.756 4.350 0.000 0.000 0.200 131 E C 0.472 177.177 176.600 0.176 0.000 0.880 131 E CA 0.700 57.173 56.400 0.120 0.000 0.971 131 E CB 1.148 30.895 29.700 0.080 0.000 0.954 131 E HN 0.463 nan 8.360 nan 0.000 0.489 132 C N 1.189 120.609 119.300 0.199 0.000 2.985 132 C HA 0.469 4.929 4.460 0.000 0.000 0.332 132 C C -1.821 173.136 174.990 -0.055 0.000 1.164 132 C CA -0.723 58.367 59.018 0.120 0.000 1.347 132 C CB 1.144 28.914 27.740 0.050 0.000 1.764 132 C HN 0.255 nan 8.230 nan 0.000 0.489 133 K N 5.476 125.792 120.400 -0.139 0.000 2.545 133 K HA 0.787 5.107 4.320 0.000 0.000 0.252 133 K C -1.683 174.833 176.600 -0.140 0.000 0.948 133 K CA -0.420 55.662 56.287 -0.341 0.000 0.827 133 K CB 0.878 32.879 32.500 -0.831 0.000 1.128 133 K HN 0.730 nan 8.250 nan 0.000 0.429 134 I N 4.380 124.891 120.570 -0.099 0.000 2.439 134 I HA 0.601 4.771 4.170 0.000 0.000 0.283 134 I C 0.196 176.306 176.117 -0.011 0.000 1.023 134 I CA -0.455 60.834 61.300 -0.018 0.000 1.100 134 I CB 1.727 39.717 38.000 -0.017 0.000 1.238 134 I HN 0.998 nan 8.210 nan 0.000 0.445 135 G N 5.432 114.272 108.800 0.067 0.000 2.270 135 G HA2 -0.036 3.924 3.960 0.000 0.000 0.268 135 G HA3 -0.036 3.924 3.960 0.000 0.000 0.268 135 G C -0.058 174.879 174.900 0.062 0.000 1.312 135 G CA -0.239 44.897 45.100 0.059 0.000 1.050 135 G HN 0.718 nan 8.290 nan 0.000 0.474 136 I N -1.237 119.336 120.570 0.005 0.000 4.057 136 I HA 0.323 4.493 4.170 0.000 0.000 0.334 136 I C 0.915 177.113 176.117 0.135 0.000 1.308 136 I CA 0.086 61.381 61.300 -0.007 0.000 1.125 136 I CB 0.356 38.243 38.000 -0.188 0.000 1.034 136 I HN 0.540 nan 8.210 nan 0.000 0.401 137 Q N 4.118 123.990 119.800 0.119 0.000 2.349 137 Q HA 0.230 4.570 4.340 0.000 0.000 0.287 137 Q C -2.467 173.479 176.000 -0.090 0.000 1.044 137 Q CA -1.751 54.064 55.803 0.021 0.000 0.918 137 Q CB -0.541 28.312 28.738 0.193 0.000 1.242 137 Q HN 0.212 nan 8.270 nan 0.000 0.405 138 P HA 0.077 nan 4.420 nan 0.000 0.276 138 P C 0.304 177.441 177.300 -0.272 0.000 1.253 138 P CA 0.014 63.106 63.100 -0.014 0.000 0.766 138 P CB 0.514 32.322 31.700 0.180 0.000 0.845 139 G N 2.452 110.778 108.800 -0.789 0.000 2.920 139 G HA2 -0.123 3.837 3.960 0.000 0.000 0.208 139 G HA3 -0.123 3.837 3.960 0.000 0.000 0.208 139 G C 0.519 175.354 174.900 -0.109 0.000 1.159 139 G CA 0.142 45.054 45.100 -0.313 0.000 0.784 139 G HN 0.610 nan 8.290 nan 0.000 0.535 140 H N -0.395 118.806 119.070 0.218 0.000 2.526 140 H HA 0.297 4.853 4.556 0.000 0.000 0.274 140 H C 1.716 177.088 175.328 0.073 0.000 0.999 140 H CA 0.267 56.394 56.048 0.132 0.000 1.157 140 H CB -0.071 29.742 29.762 0.085 0.000 1.407 140 H HN 0.548 nan 8.280 nan 0.000 0.568 141 I N -3.866 116.752 120.570 0.081 0.000 4.338 141 I HA 0.318 4.489 4.170 0.000 0.000 0.329 141 I C -0.223 175.811 176.117 -0.138 0.000 1.378 141 I CA -0.527 60.753 61.300 -0.033 0.000 1.170 141 I CB 0.270 38.208 38.000 -0.102 0.000 1.206 141 I HN -0.045 nan 8.210 nan 0.000 0.432 142 H N 2.501 121.599 119.070 0.048 0.000 2.508 142 H HA 0.664 5.220 4.556 0.000 0.000 0.358 142 H C -0.489 174.886 175.328 0.080 0.000 1.212 142 H CA -0.231 55.857 56.048 0.066 0.000 1.356 142 H CB 1.196 30.995 29.762 0.061 0.000 1.525 142 H HN 0.089 nan 8.280 nan 0.000 0.578 143 K N 1.669 122.193 120.400 0.206 0.000 2.588 143 K HA 0.316 4.636 4.320 0.000 0.000 0.250 143 K C -3.177 173.508 176.600 0.142 0.000 0.972 143 K CA -1.929 54.444 56.287 0.142 0.000 0.821 143 K CB 1.525 34.083 32.500 0.097 0.000 1.249 143 K HN 0.264 nan 8.250 nan 0.000 0.442 144 P HA 0.077 nan 4.420 nan 0.000 0.260 144 P C -0.473 176.886 177.300 0.099 0.000 1.172 144 P CA 0.347 63.510 63.100 0.105 0.000 0.760 144 P CB 1.002 32.749 31.700 0.079 0.000 0.773 145 G N 2.722 111.582 108.800 0.100 0.000 2.578 145 G HA2 0.345 4.305 3.960 0.000 0.000 0.302 145 G HA3 0.345 4.305 3.960 0.000 0.000 0.302 145 G C -0.486 174.460 174.900 0.077 0.000 1.243 145 G CA -0.677 44.482 45.100 0.100 0.000 0.843 145 G HN 0.402 nan 8.290 nan 0.000 0.486 146 K N -0.841 119.602 120.400 0.072 0.000 2.374 146 K HA 0.491 4.811 4.320 0.000 0.000 0.202 146 K C -0.235 176.331 176.600 -0.057 0.000 1.040 146 K CA -0.036 56.262 56.287 0.018 0.000 1.085 146 K CB 1.151 33.667 32.500 0.026 0.000 0.873 146 K HN 0.167 nan 8.250 nan 0.000 0.539 147 V N 1.811 121.692 119.914 -0.055 0.000 2.427 147 V HA 0.462 4.582 4.120 0.000 0.000 0.286 147 V C 0.377 176.320 176.094 -0.252 0.000 1.034 147 V CA -0.851 61.357 62.300 -0.155 0.000 0.893 147 V CB 1.432 33.196 31.823 -0.100 0.000 0.982 147 V HN 0.338 nan 8.190 nan 0.000 0.452 148 G N 4.628 113.090 108.800 -0.562 0.000 2.332 148 G HA2 0.710 4.670 3.960 0.000 0.000 0.310 148 G HA3 0.710 4.670 3.960 0.000 0.000 0.310 148 G C -0.821 173.639 174.900 -0.733 0.000 1.123 148 G CA -0.452 43.920 45.100 -1.213 0.000 0.873 148 G HN 0.619 nan 8.290 nan 0.000 0.460 149 I N 1.732 122.192 120.570 -0.183 0.000 2.465 149 I HA 0.386 4.556 4.170 0.000 0.000 0.291 149 I C -0.516 175.820 176.117 0.364 0.000 1.014 149 I CA -1.033 60.332 61.300 0.109 0.000 1.093 149 I CB 2.345 40.420 38.000 0.124 0.000 1.267 149 I HN 0.173 nan 8.210 nan 0.000 0.431 150 V N 3.197 123.330 119.914 0.365 0.000 2.604 150 V HA 0.775 4.895 4.120 0.000 0.000 0.305 150 V C -0.311 175.975 176.094 0.320 0.000 1.043 150 V CA -0.565 61.941 62.300 0.343 0.000 0.888 150 V CB 1.583 33.666 31.823 0.433 0.000 0.995 150 V HN 0.787 nan 8.190 nan 0.000 0.429 151 S N 2.736 118.539 115.700 0.172 0.000 2.537 151 S HA 0.506 4.976 4.470 0.000 0.000 0.271 151 S C 0.037 174.635 174.600 -0.003 0.000 1.148 151 S CA -0.757 57.547 58.200 0.173 0.000 0.868 151 S CB 2.180 65.460 63.200 0.134 0.000 1.115 151 S HN 0.740 nan 8.310 nan 0.000 0.461 152 R N 1.296 121.820 120.500 0.040 0.000 2.310 152 R HA 0.212 4.552 4.340 0.000 0.000 0.202 152 R C 0.200 176.473 176.300 -0.045 0.000 0.933 152 R CA 0.306 56.358 56.100 -0.079 0.000 1.054 152 R CB 0.394 30.693 30.300 -0.002 0.000 0.985 152 R HN 0.507 nan 8.270 nan 0.000 0.489 153 S N -1.766 113.956 115.700 0.037 0.000 2.541 153 S HA 0.425 4.895 4.470 0.000 0.000 0.280 153 S C 0.829 175.400 174.600 -0.047 0.000 1.112 153 S CA -0.648 57.611 58.200 0.099 0.000 0.925 153 S CB 1.875 65.198 63.200 0.204 0.000 1.067 153 S HN 0.133 nan 8.310 nan 0.000 0.479 154 G N 2.268 111.009 108.800 -0.098 0.000 2.556 154 G HA2 -0.126 3.834 3.960 0.000 0.000 0.215 154 G HA3 -0.126 3.834 3.960 0.000 0.000 0.215 154 G C 1.520 175.903 174.900 -0.861 0.000 1.258 154 G CA 1.605 46.483 45.100 -0.370 0.000 0.811 154 G HN 1.129 nan 8.290 nan 0.000 0.557 155 T N 0.473 114.690 114.554 -0.562 0.000 2.653 155 T HA -0.142 4.208 4.350 0.000 0.000 0.268 155 T C 2.446 176.992 174.700 -0.256 0.000 1.035 155 T CA 1.470 63.315 62.100 -0.425 0.000 1.154 155 T CB -0.539 68.277 68.868 -0.087 0.000 0.862 155 T HN 0.122 nan 8.240 nan 0.000 0.441 156 L N 0.836 121.982 121.223 -0.129 0.000 2.042 156 L HA -0.137 4.203 4.340 0.000 0.000 0.210 156 L C 3.223 180.076 176.870 -0.027 0.000 1.076 156 L CA 1.850 56.676 54.840 -0.024 0.000 0.749 156 L CB -1.186 40.916 42.059 0.072 0.000 0.893 156 L HN 0.372 nan 8.230 nan 0.000 0.432 157 T N -1.172 113.329 114.554 -0.089 0.000 2.699 157 T HA -0.225 4.125 4.350 0.000 0.000 0.268 157 T C 1.696 176.470 174.700 0.123 0.000 1.036 157 T CA 1.470 63.577 62.100 0.012 0.000 1.147 157 T CB -0.308 68.561 68.868 0.002 0.000 0.862 157 T HN 0.215 nan 8.240 nan 0.000 0.446 158 Y N 1.889 122.228 120.300 0.064 0.000 2.207 158 Y HA -0.052 4.498 4.550 0.000 0.000 0.287 158 Y C 2.530 178.433 175.900 0.006 0.000 1.156 158 Y CA -0.024 58.094 58.100 0.030 0.000 1.182 158 Y CB -0.873 37.618 38.460 0.052 0.000 0.979 158 Y HN 0.278 nan 8.280 nan 0.000 0.521 159 E N -0.035 120.250 120.200 0.142 0.000 2.051 159 E HA -0.170 4.180 4.350 0.000 0.000 0.192 159 E C 2.477 179.106 176.600 0.049 0.000 0.991 159 E CA 1.218 57.661 56.400 0.071 0.000 0.799 159 E CB -0.501 29.207 29.700 0.014 0.000 0.748 159 E HN 0.402 nan 8.360 nan 0.000 0.449 160 A N 1.100 123.949 122.820 0.047 0.000 1.972 160 A HA -0.105 4.215 4.320 0.000 0.000 0.219 160 A C 2.585 180.198 177.584 0.048 0.000 1.169 160 A CA 1.104 53.163 52.037 0.036 0.000 0.635 160 A CB -0.498 18.531 19.000 0.049 0.000 0.810 160 A HN 0.111 nan 8.150 nan 0.000 0.446 161 V N 0.153 120.104 119.914 0.060 0.000 2.307 161 V HA -0.250 3.870 4.120 0.000 0.000 0.245 161 V C 2.518 178.606 176.094 -0.011 0.000 1.045 161 V CA 2.295 64.596 62.300 0.001 0.000 1.024 161 V CB -0.592 31.159 31.823 -0.122 0.000 0.651 161 V HN 0.689 nan 8.190 nan 0.000 0.449 162 K N -0.192 120.213 120.400 0.008 0.000 2.044 162 K HA -0.285 4.035 4.320 0.000 0.000 0.210 162 K C 2.241 178.880 176.600 0.065 0.000 1.049 162 K CA 2.097 58.399 56.287 0.026 0.000 0.927 162 K CB -0.161 32.365 32.500 0.043 0.000 0.713 162 K HN 0.524 nan 8.250 nan 0.000 0.443 163 Q N -0.484 119.356 119.800 0.068 0.000 2.124 163 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 163 Q C 2.025 178.100 176.000 0.124 0.000 0.977 163 Q CA 2.126 57.986 55.803 0.095 0.000 0.850 163 Q CB -0.075 28.659 28.738 -0.007 0.000 0.901 163 Q HN 0.567 nan 8.270 nan 0.000 0.429 164 T N -3.134 111.484 114.554 0.105 0.000 3.055 164 T HA -0.009 4.341 4.350 0.000 0.000 0.265 164 T C 1.809 176.616 174.700 0.178 0.000 1.111 164 T CA 1.252 63.474 62.100 0.203 0.000 1.118 164 T CB -0.066 68.907 68.868 0.176 0.000 0.909 164 T HN 0.042 nan 8.240 nan 0.000 0.501 165 T N 1.818 116.438 114.554 0.111 0.000 2.814 165 T HA -0.013 4.337 4.350 0.000 0.000 0.254 165 T C 1.629 176.364 174.700 0.058 0.000 1.037 165 T CA 1.066 63.211 62.100 0.075 0.000 1.143 165 T CB -0.484 68.409 68.868 0.042 0.000 0.866 165 T HN 0.339 nan 8.240 nan 0.000 0.431 166 D N 0.633 121.085 120.400 0.087 0.000 2.158 166 D HA -0.088 4.552 4.640 0.000 0.000 0.197 166 D C 1.140 177.433 176.300 -0.012 0.000 0.995 166 D CA 1.157 55.191 54.000 0.057 0.000 0.846 166 D CB -0.275 40.586 40.800 0.101 0.000 0.941 166 D HN 0.432 nan 8.370 nan 0.000 0.456 167 Y N -0.140 120.035 120.300 -0.208 0.000 2.502 167 Y HA 0.243 4.793 4.550 0.000 0.000 0.295 167 Y C 1.994 177.503 175.900 -0.653 0.000 1.193 167 Y CA 0.330 58.145 58.100 -0.475 0.000 1.295 167 Y CB 0.036 38.079 38.460 -0.694 0.000 1.059 167 Y HN 0.052 nan 8.280 nan 0.000 0.514 168 G N -0.808 107.866 108.800 -0.210 0.000 2.220 168 G HA2 -0.401 3.559 3.960 0.000 0.000 0.269 168 G HA3 -0.401 3.559 3.960 0.000 0.000 0.269 168 G C 1.034 175.903 174.900 -0.052 0.000 0.977 168 G CA 0.782 45.795 45.100 -0.145 0.000 0.634 168 G HN 0.355 nan 8.290 nan 0.000 0.539 169 F N 1.333 121.342 119.950 0.099 0.000 2.134 169 F HA 0.310 4.837 4.527 0.000 0.000 0.299 169 F C 2.293 178.121 175.800 0.047 0.000 1.097 169 F CA 1.874 59.911 58.000 0.063 0.000 1.264 169 F CB -1.044 37.984 39.000 0.046 0.000 1.001 169 F HN 1.221 nan 8.300 nan 0.000 0.479 170 G N -0.141 108.804 108.800 0.242 0.000 2.829 170 G HA2 -0.125 3.835 3.960 0.000 0.000 0.628 170 G HA3 -0.125 3.835 3.960 0.000 0.000 0.628 170 G C -0.975 174.013 174.900 0.147 0.000 1.412 170 G CA -0.813 44.385 45.100 0.164 0.000 0.864 170 G HN 0.353 nan 8.290 nan 0.000 0.544 171 Q N -0.454 119.429 119.800 0.138 0.000 2.337 171 Q HA 0.679 5.019 4.340 0.000 0.000 0.266 171 Q C 1.170 177.230 176.000 0.100 0.000 1.023 171 Q CA -0.147 55.727 55.803 0.118 0.000 0.829 171 Q CB 1.971 30.823 28.738 0.191 0.000 1.306 171 Q HN 0.881 nan 8.270 nan 0.000 0.449 172 S N 0.389 116.124 115.700 0.057 0.000 2.325 172 S HA 0.126 4.596 4.470 0.000 0.000 0.214 172 S C 0.434 175.115 174.600 0.136 0.000 1.031 172 S CA 0.518 58.769 58.200 0.086 0.000 0.972 172 S CB 0.143 63.385 63.200 0.069 0.000 0.908 172 S HN 0.551 nan 8.310 nan 0.000 0.453 173 T N 0.599 115.271 114.554 0.196 0.000 2.933 173 T HA 0.544 4.894 4.350 0.000 0.000 0.305 173 T C -1.346 173.535 174.700 0.300 0.000 1.092 173 T CA -0.614 61.632 62.100 0.243 0.000 1.008 173 T CB 1.627 70.668 68.868 0.290 0.000 1.102 173 T HN 0.386 nan 8.240 nan 0.000 0.469 174 C N 2.840 122.264 119.300 0.207 0.000 2.322 174 C HA 0.783 5.243 4.460 0.000 0.000 0.324 174 C C -0.056 175.034 174.990 0.167 0.000 1.284 174 C CA -0.600 58.553 59.018 0.224 0.000 1.606 174 C CB 0.212 28.089 27.740 0.228 0.000 2.251 174 C HN 0.713 nan 8.230 nan 0.000 0.502 175 V N 3.124 123.148 119.914 0.183 0.000 2.443 175 V HA 0.618 4.738 4.120 0.000 0.000 0.293 175 V C 0.543 176.662 176.094 0.042 0.000 1.021 175 V CA -0.168 62.174 62.300 0.069 0.000 0.848 175 V CB 1.642 33.467 31.823 0.003 0.000 0.998 175 V HN 1.055 nan 8.190 nan 0.000 0.424 176 G N 4.269 113.070 108.800 0.001 0.000 2.475 176 G HA2 0.451 4.411 3.960 0.000 0.000 0.322 176 G HA3 0.451 4.411 3.960 0.000 0.000 0.322 176 G C 0.783 175.617 174.900 -0.110 0.000 1.044 176 G CA -0.429 44.649 45.100 -0.036 0.000 1.047 176 G HN 0.936 nan 8.290 nan 0.000 0.436 177 I N 1.115 121.579 120.570 -0.177 0.000 3.176 177 I HA 0.317 4.487 4.170 0.000 0.000 0.275 177 I C 1.052 177.029 176.117 -0.235 0.000 1.298 177 I CA 0.394 61.549 61.300 -0.242 0.000 1.445 177 I CB -0.688 37.082 38.000 -0.384 0.000 1.075 177 I HN 0.609 nan 8.210 nan 0.000 0.482 178 G N 0.805 109.474 108.800 -0.219 0.000 2.730 178 G HA2 -0.094 3.866 3.960 0.000 0.000 0.686 178 G HA3 -0.094 3.866 3.960 0.000 0.000 0.686 178 G C 0.237 174.941 174.900 -0.328 0.000 1.343 178 G CA -0.499 44.453 45.100 -0.247 0.000 0.826 178 G HN 0.509 nan 8.290 nan 0.000 0.582 179 G N -0.300 108.218 108.800 -0.471 0.000 3.284 179 G HA2 0.431 4.391 3.960 0.000 0.000 0.236 179 G HA3 0.431 4.391 3.960 0.000 0.000 0.236 179 G C 0.136 174.867 174.900 -0.282 0.000 1.158 179 G CA 0.698 45.436 45.100 -0.602 0.000 0.774 179 G HN 0.688 nan 8.290 nan 0.000 0.545 180 D N 0.670 120.949 120.400 -0.201 0.000 2.329 180 D HA 0.215 4.855 4.640 0.000 0.000 0.246 180 D C -0.876 175.368 176.300 -0.095 0.000 1.111 180 D CA -1.923 52.005 54.000 -0.120 0.000 0.941 180 D CB 1.923 42.660 40.800 -0.105 0.000 1.169 180 D HN -0.048 nan 8.370 nan 0.000 0.441 181 P HA -0.053 nan 4.420 nan 0.000 0.217 181 P C 0.284 177.549 177.300 -0.057 0.000 1.150 181 P CA 1.053 64.124 63.100 -0.048 0.000 0.832 181 P CB 0.619 32.299 31.700 -0.033 0.000 0.787 182 I N 1.992 122.523 120.570 -0.065 0.000 2.502 182 I HA 0.283 4.453 4.170 0.000 0.000 0.276 182 I C -2.348 173.716 176.117 -0.088 0.000 1.057 182 I CA -2.425 58.834 61.300 -0.069 0.000 1.163 182 I CB 2.017 39.983 38.000 -0.056 0.000 1.288 182 I HN -0.109 nan 8.210 nan 0.000 0.479 183 P HA 0.217 nan 4.420 nan 0.000 0.280 183 P C 0.781 178.009 177.300 -0.120 0.000 1.272 183 P CA -0.281 62.741 63.100 -0.131 0.000 0.819 183 P CB 1.615 33.209 31.700 -0.176 0.000 1.122 184 G N 0.210 108.936 108.800 -0.122 0.000 2.403 184 G HA2 -0.030 3.930 3.960 0.000 0.000 0.216 184 G HA3 -0.030 3.930 3.960 0.000 0.000 0.216 184 G C 0.270 175.097 174.900 -0.123 0.000 1.154 184 G CA 0.469 45.503 45.100 -0.110 0.000 0.784 184 G HN 0.551 nan 8.290 nan 0.000 0.538 185 S N -0.380 115.230 115.700 -0.150 0.000 2.536 185 S HA 0.457 4.927 4.470 0.000 0.000 0.287 185 S C -0.444 174.027 174.600 -0.215 0.000 1.101 185 S CA -0.886 57.213 58.200 -0.168 0.000 0.950 185 S CB 1.877 64.974 63.200 -0.171 0.000 1.056 185 S HN 0.678 nan 8.310 nan 0.000 0.481 186 N N 0.131 118.706 118.700 -0.208 0.000 2.815 186 N HA 0.471 5.212 4.740 0.000 0.000 0.315 186 N C -0.050 175.316 175.510 -0.240 0.000 1.320 186 N CA -0.882 52.014 53.050 -0.257 0.000 0.846 186 N CB 0.295 38.693 38.487 -0.149 0.000 1.344 186 N HN 0.297 nan 8.380 nan 0.000 0.593 187 F N 0.577 120.470 119.950 -0.095 0.000 2.065 187 F HA -0.116 4.411 4.527 0.000 0.000 0.298 187 F C 2.349 178.071 175.800 -0.129 0.000 1.112 187 F CA 1.200 59.153 58.000 -0.077 0.000 1.212 187 F CB -0.521 38.454 39.000 -0.042 0.000 0.975 187 F HN 0.415 nan 8.300 nan 0.000 0.476 188 I N -0.125 120.439 120.570 -0.009 0.000 2.208 188 I HA -0.328 3.842 4.170 0.000 0.000 0.245 188 I C 2.048 177.943 176.117 -0.370 0.000 1.097 188 I CA 1.542 62.639 61.300 -0.339 0.000 1.363 188 I CB -0.592 37.121 38.000 -0.479 0.000 1.051 188 I HN 0.164 nan 8.210 nan 0.000 0.413 189 D N 0.902 121.155 120.400 -0.245 0.000 2.117 189 D HA -0.156 4.484 4.640 0.000 0.000 0.197 189 D C 2.178 178.359 176.300 -0.198 0.000 0.987 189 D CA 1.321 55.192 54.000 -0.214 0.000 0.829 189 D CB -0.038 40.653 40.800 -0.181 0.000 0.961 189 D HN 0.268 nan 8.370 nan 0.000 0.460 190 I N 0.838 121.295 120.570 -0.189 0.000 2.406 190 I HA -0.113 4.057 4.170 0.000 0.000 0.249 190 I C 2.619 178.610 176.117 -0.210 0.000 1.122 190 I CA 0.485 61.622 61.300 -0.271 0.000 1.431 190 I CB -1.075 36.774 38.000 -0.251 0.000 1.087 190 I HN 0.016 nan 8.210 nan 0.000 0.424 191 L N 0.606 121.833 121.223 0.007 0.000 2.042 191 L HA -0.240 4.100 4.340 0.000 0.000 0.210 191 L C 2.581 179.569 176.870 0.196 0.000 1.076 191 L CA 1.692 56.650 54.840 0.197 0.000 0.749 191 L CB -0.570 41.643 42.059 0.258 0.000 0.893 191 L HN 0.320 nan 8.230 nan 0.000 0.432 192 E N 0.199 120.456 120.200 0.095 0.000 2.153 192 E HA -0.243 4.107 4.350 0.000 0.000 0.194 192 E C 2.260 178.895 176.600 0.059 0.000 0.988 192 E CA 1.130 57.616 56.400 0.144 0.000 0.811 192 E CB -0.000 29.732 29.700 0.054 0.000 0.746 192 E HN 0.462 nan 8.360 nan 0.000 0.466 193 M N -0.465 119.099 119.600 -0.060 0.000 2.156 193 M HA -0.055 4.425 4.480 0.000 0.000 0.264 193 M C 1.761 178.064 176.300 0.006 0.000 1.067 193 M CA 0.987 56.230 55.300 -0.095 0.000 1.131 193 M CB -0.144 32.310 32.600 -0.243 0.000 1.368 193 M HN 0.106 nan 8.290 nan 0.000 0.416 194 F N 0.942 120.923 119.950 0.052 0.000 2.134 194 F HA -0.175 4.352 4.527 0.000 0.000 0.299 194 F C 2.549 178.381 175.800 0.054 0.000 1.097 194 F CA 1.617 59.648 58.000 0.052 0.000 1.264 194 F CB -0.997 38.038 39.000 0.059 0.000 1.001 194 F HN 0.169 nan 8.300 nan 0.000 0.479 195 E N 0.926 121.288 120.200 0.270 0.000 2.118 195 E HA -0.238 4.112 4.350 0.000 0.000 0.195 195 E C 1.922 178.599 176.600 0.128 0.000 0.992 195 E CA 1.482 57.988 56.400 0.177 0.000 0.804 195 E CB -0.301 29.503 29.700 0.174 0.000 0.741 195 E HN 0.306 nan 8.360 nan 0.000 0.458 196 K N 0.098 120.569 120.400 0.119 0.000 2.404 196 K HA -0.025 4.295 4.320 0.000 0.000 0.194 196 K C -0.485 176.163 176.600 0.081 0.000 1.023 196 K CA 0.305 56.642 56.287 0.083 0.000 1.094 196 K CB 0.142 32.680 32.500 0.062 0.000 0.841 196 K HN 0.004 nan 8.250 nan 0.000 0.523 197 D N 1.454 121.923 120.400 0.115 0.000 2.396 197 D HA 0.109 4.749 4.640 0.000 0.000 0.225 197 D C -1.465 174.891 176.300 0.094 0.000 1.121 197 D CA -2.607 51.460 54.000 0.111 0.000 0.853 197 D CB 1.628 42.529 40.800 0.169 0.000 1.043 197 D HN -0.048 nan 8.370 nan 0.000 0.500 198 P HA -0.294 nan 4.420 nan 0.000 0.217 198 P C 1.245 178.575 177.300 0.051 0.000 1.158 198 P CA 1.327 64.458 63.100 0.052 0.000 0.887 198 P CB 0.219 31.944 31.700 0.042 0.000 0.792 199 Q N -0.202 119.633 119.800 0.059 0.000 2.364 199 Q HA -0.057 4.283 4.340 0.000 0.000 0.209 199 Q C -0.050 175.977 176.000 0.045 0.000 0.977 199 Q CA 0.818 56.653 55.803 0.055 0.000 0.885 199 Q CB -0.341 28.435 28.738 0.064 0.000 0.941 199 Q HN 0.139 nan 8.270 nan 0.000 0.464 200 T N 0.978 115.565 114.554 0.055 0.000 2.743 200 T HA 0.146 4.496 4.350 0.000 0.000 0.293 200 T C -0.101 174.587 174.700 -0.020 0.000 0.945 200 T CA -0.339 61.760 62.100 -0.001 0.000 1.030 200 T CB 1.371 70.249 68.868 0.017 0.000 0.912 200 T HN 0.257 nan 8.240 nan 0.000 0.483 201 E N 1.534 121.699 120.200 -0.057 0.000 2.389 201 E HA 0.367 4.717 4.350 0.000 0.000 0.199 201 E C 0.558 177.099 176.600 -0.098 0.000 0.978 201 E CA -0.147 56.218 56.400 -0.058 0.000 0.912 201 E CB 0.624 30.295 29.700 -0.048 0.000 0.907 201 E HN 0.659 nan 8.360 nan 0.000 0.494 202 A N 0.857 123.586 122.820 -0.152 0.000 2.539 202 A HA 0.686 5.006 4.320 0.000 0.000 0.296 202 A C -1.335 176.114 177.584 -0.224 0.000 1.073 202 A CA -0.641 51.291 52.037 -0.175 0.000 0.700 202 A CB 1.188 20.046 19.000 -0.236 0.000 1.296 202 A HN 0.062 nan 8.150 nan 0.000 0.405 203 I N 0.780 121.243 120.570 -0.178 0.000 2.509 203 I HA 0.502 4.672 4.170 0.000 0.000 0.293 203 I C -0.860 175.191 176.117 -0.111 0.000 1.020 203 I CA -1.028 60.150 61.300 -0.203 0.000 1.088 203 I CB 2.228 40.180 38.000 -0.079 0.000 1.267 203 I HN 0.299 nan 8.210 nan 0.000 0.430 204 V N 6.365 126.223 119.914 -0.093 0.000 2.384 204 V HA 0.398 4.518 4.120 0.000 0.000 0.287 204 V C -0.111 176.025 176.094 0.069 0.000 1.020 204 V CA -0.457 61.836 62.300 -0.011 0.000 0.850 204 V CB 1.599 33.421 31.823 -0.003 0.000 0.987 204 V HN 0.675 nan 8.190 nan 0.000 0.436 205 M N 6.598 126.233 119.600 0.059 0.000 2.101 205 M HA 0.583 5.063 4.480 0.000 0.000 0.340 205 M C -1.304 175.019 176.300 0.039 0.000 1.057 205 M CA -0.370 54.965 55.300 0.060 0.000 0.984 205 M CB 0.807 33.345 32.600 -0.103 0.000 1.560 205 M HN 0.524 nan 8.290 nan 0.000 0.435 206 I N 4.693 125.371 120.570 0.179 0.000 2.382 206 I HA 0.525 4.695 4.170 0.000 0.000 0.285 206 I C 0.392 176.646 176.117 0.228 0.000 1.007 206 I CA -0.511 60.888 61.300 0.164 0.000 1.142 206 I CB 1.538 39.663 38.000 0.207 0.000 1.289 206 I HN 0.760 nan 8.210 nan 0.000 0.453 207 G N 4.968 113.770 108.800 0.003 0.000 3.175 207 G HA2 0.859 4.819 3.960 0.000 0.000 0.255 207 G HA3 0.859 4.819 3.960 0.000 0.000 0.255 207 G C -1.051 173.811 174.900 -0.064 0.000 1.352 207 G CA -0.282 44.858 45.100 0.066 0.000 1.037 207 G HN 0.654 nan 8.290 nan 0.000 0.556 208 E N -2.068 118.103 120.200 -0.049 0.000 2.377 208 E HA 0.352 4.702 4.350 0.000 0.000 0.266 208 E C -0.442 176.122 176.600 -0.060 0.000 1.111 208 E CA -0.973 55.381 56.400 -0.076 0.000 0.889 208 E CB 0.737 30.451 29.700 0.023 0.000 1.644 208 E HN 0.715 nan 8.360 nan 0.000 0.464 209 I N -0.945 119.599 120.570 -0.043 0.000 3.112 209 I HA 0.538 4.708 4.170 0.000 0.000 0.284 209 I C 0.732 176.849 176.117 -0.000 0.000 1.227 209 I CA 0.592 61.876 61.300 -0.028 0.000 1.369 209 I CB -0.158 37.832 38.000 -0.017 0.000 1.376 209 I HN 0.860 nan 8.210 nan 0.000 0.608 210 G N 1.856 110.654 108.800 -0.003 0.000 2.879 210 G HA2 0.424 4.384 3.960 0.000 0.000 0.686 210 G HA3 0.424 4.384 3.960 0.000 0.000 0.686 210 G C 0.070 174.975 174.900 0.009 0.000 1.115 210 G CA -0.314 44.790 45.100 0.005 0.000 0.770 210 G HN 2.505 nan 8.290 nan 0.000 0.601 211 G N 0.423 109.226 108.800 0.005 0.000 2.645 211 G HA2 0.336 4.296 3.960 0.000 0.000 0.239 211 G HA3 0.336 4.296 3.960 0.000 0.000 0.239 211 G C 0.850 175.756 174.900 0.010 0.000 1.331 211 G CA 1.073 46.177 45.100 0.007 0.000 0.890 211 G HN 2.644 nan 8.290 nan 0.000 0.572 212 S N -1.977 113.733 115.700 0.017 0.000 3.082 212 S HA 0.651 5.121 4.470 0.000 0.000 0.253 212 S C 1.597 176.218 174.600 0.035 0.000 0.961 212 S CA 0.977 59.186 58.200 0.016 0.000 1.129 212 S CB 0.696 63.902 63.200 0.010 0.000 1.083 212 S HN 2.183 nan 8.310 nan 0.000 0.605 213 A N 2.198 125.062 122.820 0.074 0.000 1.902 213 A HA -0.020 4.300 4.320 0.000 0.000 0.217 213 A C 1.995 179.665 177.584 0.144 0.000 1.181 213 A CA 1.727 53.852 52.037 0.146 0.000 0.623 213 A CB -0.592 18.547 19.000 0.231 0.000 0.818 213 A HN 0.511 nan 8.150 nan 0.000 0.443 214 E N 0.094 120.320 120.200 0.043 0.000 2.077 214 E HA -0.144 4.206 4.350 0.000 0.000 0.193 214 E C 1.930 178.466 176.600 -0.106 0.000 0.989 214 E CA 1.542 57.834 56.400 -0.180 0.000 0.800 214 E CB -0.258 29.275 29.700 -0.277 0.000 0.746 214 E HN 0.704 nan 8.360 nan 0.000 0.452 215 E N 0.699 120.869 120.200 -0.050 0.000 2.085 215 E HA -0.193 4.157 4.350 0.000 0.000 0.194 215 E C 1.889 178.495 176.600 0.010 0.000 0.994 215 E CA 1.366 57.752 56.400 -0.022 0.000 0.801 215 E CB -0.070 29.625 29.700 -0.009 0.000 0.743 215 E HN 0.314 nan 8.360 nan 0.000 0.453 216 E N 0.035 120.253 120.200 0.029 0.000 2.150 216 E HA -0.104 4.246 4.350 0.000 0.000 0.193 216 E C 1.979 178.633 176.600 0.090 0.000 0.985 216 E CA 0.851 57.285 56.400 0.057 0.000 0.814 216 E CB -0.089 29.640 29.700 0.048 0.000 0.752 216 E HN 0.285 nan 8.360 nan 0.000 0.466 217 A N 1.323 124.183 122.820 0.067 0.000 1.969 217 A HA -0.070 4.250 4.320 0.000 0.000 0.218 217 A C 2.324 179.978 177.584 0.116 0.000 1.169 217 A CA 1.469 53.564 52.037 0.096 0.000 0.635 217 A CB -0.552 18.456 19.000 0.014 0.000 0.810 217 A HN 0.291 nan 8.150 nan 0.000 0.445 218 A N 0.196 123.038 122.820 0.036 0.000 1.845 218 A HA 0.121 4.441 4.320 0.000 0.000 0.215 218 A C 2.564 180.187 177.584 0.066 0.000 1.195 218 A CA 2.349 54.401 52.037 0.027 0.000 0.616 218 A CB -1.312 17.683 19.000 -0.008 0.000 0.832 218 A HN 1.145 nan 8.150 nan 0.000 0.443 219 A N -1.615 121.249 122.820 0.073 0.000 1.917 219 A HA -0.213 4.107 4.320 0.000 0.000 0.219 219 A C 2.181 179.842 177.584 0.128 0.000 1.182 219 A CA 2.003 54.087 52.037 0.078 0.000 0.633 219 A CB -0.937 18.111 19.000 0.080 0.000 0.819 219 A HN 0.823 nan 8.150 nan 0.000 0.448 220 Y N 0.231 120.569 120.300 0.063 0.000 2.145 220 Y HA -0.176 4.374 4.550 0.000 0.000 0.286 220 Y C 2.038 178.009 175.900 0.118 0.000 1.145 220 Y CA 1.759 59.932 58.100 0.120 0.000 1.148 220 Y CB -0.266 38.250 38.460 0.093 0.000 0.981 220 Y HN 0.275 nan 8.280 nan 0.000 0.507 221 I N 0.480 121.147 120.570 0.161 0.000 2.163 221 I HA -0.366 3.804 4.170 0.000 0.000 0.243 221 I C 2.623 178.703 176.117 -0.062 0.000 1.085 221 I CA 1.903 63.233 61.300 0.049 0.000 1.347 221 I CB -0.497 37.553 38.000 0.083 0.000 1.044 221 I HN 0.195 nan 8.210 nan 0.000 0.408 222 K N 0.973 121.347 120.400 -0.043 0.000 2.044 222 K HA -0.305 4.016 4.320 0.000 0.000 0.210 222 K C 2.076 178.591 176.600 -0.141 0.000 1.049 222 K CA 2.343 58.588 56.287 -0.070 0.000 0.927 222 K CB -0.131 32.343 32.500 -0.045 0.000 0.713 222 K HN 0.359 nan 8.250 nan 0.000 0.443 223 E N -1.448 118.626 120.200 -0.210 0.000 2.250 223 E HA -0.102 4.248 4.350 0.000 0.000 0.192 223 E C 0.973 177.183 176.600 -0.650 0.000 0.986 223 E CA 0.544 56.707 56.400 -0.395 0.000 0.849 223 E CB 0.321 29.770 29.700 -0.418 0.000 0.797 223 E HN 0.452 nan 8.360 nan 0.000 0.482 224 H N -0.975 117.842 119.070 -0.421 0.000 3.233 224 H HA 0.261 4.817 4.556 0.000 0.000 0.263 224 H C -0.654 174.485 175.328 -0.315 0.000 1.168 224 H CA 0.003 55.774 56.048 -0.462 0.000 1.159 224 H CB 1.422 30.666 29.762 -0.864 0.000 1.593 224 H HN -0.056 nan 8.280 nan 0.000 0.580 225 V N 2.292 122.124 119.914 -0.137 0.000 2.448 225 V HA 0.122 4.242 4.120 0.000 0.000 0.295 225 V C 1.293 177.373 176.094 -0.023 0.000 1.025 225 V CA -0.085 62.203 62.300 -0.020 0.000 0.859 225 V CB 1.942 33.795 31.823 0.051 0.000 0.988 225 V HN 0.398 nan 8.190 nan 0.000 0.431 226 T N 1.011 115.564 114.554 -0.002 0.000 3.023 226 T HA 0.218 4.568 4.350 0.000 0.000 0.249 226 T C 0.682 175.380 174.700 -0.003 0.000 1.050 226 T CA -0.040 62.054 62.100 -0.010 0.000 1.088 226 T CB 0.095 68.958 68.868 -0.008 0.000 0.946 226 T HN 0.472 nan 8.240 nan 0.000 0.480 227 K N 3.237 123.643 120.400 0.011 0.000 2.355 227 K HA 0.284 4.604 4.320 0.000 0.000 0.270 227 K C -2.448 174.143 176.600 -0.015 0.000 1.003 227 K CA -1.662 54.624 56.287 -0.002 0.000 0.957 227 K CB 0.114 32.618 32.500 0.008 0.000 0.939 227 K HN 0.276 nan 8.250 nan 0.000 0.482 228 P HA 0.038 nan 4.420 nan 0.000 0.271 228 P C -0.782 176.489 177.300 -0.048 0.000 1.216 228 P CA -0.181 62.892 63.100 -0.045 0.000 0.776 228 P CB 0.762 32.423 31.700 -0.065 0.000 0.881 229 V N 3.610 123.505 119.914 -0.032 0.000 2.531 229 V HA 0.262 4.382 4.120 0.000 0.000 0.301 229 V C 0.211 176.290 176.094 -0.024 0.000 1.034 229 V CA -0.750 61.535 62.300 -0.024 0.000 0.865 229 V CB 2.244 34.069 31.823 0.005 0.000 0.995 229 V HN 0.284 nan 8.190 nan 0.000 0.424 230 V N 3.648 123.544 119.914 -0.029 0.000 2.459 230 V HA 0.877 4.997 4.120 0.000 0.000 0.295 230 V C 0.598 176.704 176.094 0.019 0.000 1.029 230 V CA -0.071 62.225 62.300 -0.007 0.000 0.874 230 V CB 1.810 33.616 31.823 -0.029 0.000 0.985 230 V HN 0.994 nan 8.190 nan 0.000 0.438 231 G N 2.946 111.777 108.800 0.052 0.000 2.519 231 G HA2 0.661 4.621 3.960 0.000 0.000 0.307 231 G HA3 0.661 4.621 3.960 0.000 0.000 0.307 231 G C -2.148 172.847 174.900 0.159 0.000 1.266 231 G CA -0.542 44.584 45.100 0.043 0.000 0.970 231 G HN 0.591 nan 8.290 nan 0.000 0.481 232 Y N 1.414 121.689 120.300 -0.041 0.000 2.441 232 Y HA 0.610 5.160 4.550 0.000 0.000 0.334 232 Y C -1.477 174.291 175.900 -0.219 0.000 1.061 232 Y CA -1.547 56.552 58.100 -0.001 0.000 1.032 232 Y CB 1.595 40.093 38.460 0.063 0.000 1.266 232 Y HN 0.392 nan 8.280 nan 0.000 0.441 233 I N 5.688 125.358 120.570 -1.500 0.000 2.389 233 I HA 0.623 4.793 4.170 0.000 0.000 0.288 233 I C 0.057 175.509 176.117 -1.107 0.000 0.999 233 I CA -0.828 59.737 61.300 -1.225 0.000 1.129 233 I CB 0.979 38.162 38.000 -1.363 0.000 1.288 233 I HN 0.817 nan 8.210 nan 0.000 0.444 234 A N 3.777 126.249 122.820 -0.580 0.000 2.293 234 A HA 0.741 5.061 4.320 0.000 0.000 0.302 234 A C 0.851 178.370 177.584 -0.107 0.000 1.119 234 A CA 0.317 52.234 52.037 -0.201 0.000 0.823 234 A CB 0.877 19.909 19.000 0.054 0.000 1.097 234 A HN 1.354 nan 8.150 nan 0.000 0.491 235 G N 0.117 108.912 108.800 -0.009 0.000 2.143 235 G HA2 -0.136 3.824 3.960 0.000 0.000 0.175 235 G HA3 -0.136 3.824 3.960 0.000 0.000 0.175 235 G C 0.601 175.514 174.900 0.022 0.000 1.004 235 G CA 0.217 45.317 45.100 0.001 0.000 0.671 235 G HN 1.086 nan 8.290 nan 0.000 0.512 236 V N 1.178 121.130 119.914 0.064 0.000 2.407 236 V HA -0.114 4.006 4.120 0.000 0.000 0.248 236 V C 2.718 178.845 176.094 0.055 0.000 1.055 236 V CA 2.966 65.317 62.300 0.086 0.000 1.049 236 V CB -0.462 31.442 31.823 0.135 0.000 0.662 236 V HN 1.000 nan 8.190 nan 0.000 0.455 237 T N -1.974 112.610 114.554 0.050 0.000 3.244 237 T HA 0.531 4.881 4.350 0.000 0.000 0.254 237 T C 0.351 175.066 174.700 0.025 0.000 1.024 237 T CA 0.373 62.494 62.100 0.036 0.000 0.920 237 T CB -0.085 68.805 68.868 0.037 0.000 1.042 237 T HN 0.384 nan 8.240 nan 0.000 0.572 238 A N 3.216 126.048 122.820 0.020 0.000 2.327 238 A HA 0.681 5.001 4.320 0.000 0.000 0.283 238 A C -1.797 175.793 177.584 0.010 0.000 1.127 238 A CA -1.635 50.409 52.037 0.011 0.000 0.810 238 A CB 0.234 19.237 19.000 0.005 0.000 1.066 238 A HN 0.424 nan 8.150 nan 0.000 0.492 239 P HA 0.228 nan 4.420 nan 0.000 0.272 239 P C -0.694 176.609 177.300 0.005 0.000 1.240 239 P CA -0.213 62.891 63.100 0.006 0.000 0.791 239 P CB 0.617 32.320 31.700 0.005 0.000 0.978 240 K N -0.489 119.914 120.400 0.005 0.000 2.098 240 K HA 0.421 4.741 4.320 0.000 0.000 0.257 240 K C 0.925 177.527 176.600 0.003 0.000 0.999 240 K CA 0.058 56.347 56.287 0.004 0.000 0.924 240 K CB 0.090 32.592 32.500 0.004 0.000 1.028 240 K HN 0.777 nan 8.250 nan 0.000 0.466 241 G N 1.521 110.323 108.800 0.003 0.000 2.283 241 G HA2 -0.256 3.704 3.960 0.000 0.000 0.280 241 G HA3 -0.256 3.704 3.960 0.000 0.000 0.280 241 G C -0.240 174.661 174.900 0.002 0.000 1.029 241 G CA 0.358 45.460 45.100 0.002 0.000 0.840 241 G HN 0.283 nan 8.290 nan 0.000 0.505 242 K N -0.234 120.167 120.400 0.003 0.000 2.471 242 K HA 0.383 4.703 4.320 0.000 0.000 0.252 242 K C 0.257 176.859 176.600 0.003 0.000 0.938 242 K CA -1.072 55.217 56.287 0.002 0.000 0.796 242 K CB 1.328 33.829 32.500 0.002 0.000 1.161 242 K HN 0.371 nan 8.250 nan 0.000 0.425 243 R N 4.308 124.810 120.500 0.005 0.000 2.421 243 R HA 0.102 4.442 4.340 0.000 0.000 0.305 243 R C -0.199 176.102 176.300 0.001 0.000 1.039 243 R CA 0.016 56.121 56.100 0.008 0.000 1.003 243 R CB 0.380 30.687 30.300 0.011 0.000 0.959 243 R HN 0.339 nan 8.270 nan 0.000 0.427 244 M N 5.672 125.270 119.600 -0.003 0.000 3.117 244 M HA 0.164 4.644 4.480 0.000 0.000 0.292 244 M C 1.082 177.347 176.300 -0.059 0.000 1.357 244 M CA 0.217 55.500 55.300 -0.028 0.000 1.463 244 M CB -0.148 32.433 32.600 -0.032 0.000 1.105 244 M HN 1.046 nan 8.290 nan 0.000 0.553 245 G N 1.689 110.464 108.800 -0.041 0.000 5.206 245 G HA2 -0.278 3.682 3.960 0.000 0.000 0.328 245 G HA3 -0.278 3.682 3.960 0.000 0.000 0.328 245 G C 0.202 175.121 174.900 0.031 0.000 1.382 245 G CA 0.078 45.148 45.100 -0.050 0.000 0.994 245 G HN 0.713 nan 8.290 nan 0.000 0.800 246 H N 1.923 120.988 119.070 -0.008 0.000 3.034 246 H HA 0.349 4.905 4.556 0.000 0.000 0.324 246 H C 1.799 177.118 175.328 -0.016 0.000 1.015 246 H CA 0.063 56.102 56.048 -0.015 0.000 1.429 246 H CB 1.133 30.884 29.762 -0.018 0.000 1.429 246 H HN 0.718 nan 8.280 nan 0.000 0.585 247 A N 3.776 126.658 122.820 0.102 0.000 1.948 247 A HA -0.201 4.119 4.320 0.000 0.000 0.220 247 A C 2.459 180.062 177.584 0.032 0.000 1.177 247 A CA 1.831 53.891 52.037 0.039 0.000 0.636 247 A CB -0.830 18.172 19.000 0.003 0.000 0.815 247 A HN 0.875 nan 8.150 nan 0.000 0.449 248 G N -1.471 107.346 108.800 0.029 0.000 2.920 248 G HA2 0.352 4.312 3.960 0.000 0.000 0.208 248 G HA3 0.352 4.312 3.960 0.000 0.000 0.208 248 G C 0.617 175.545 174.900 0.047 0.000 1.159 248 G CA 0.607 45.716 45.100 0.015 0.000 0.784 248 G HN 0.861 nan 8.290 nan 0.000 0.535 249 A N 0.726 123.600 122.820 0.089 0.000 3.015 249 A HA 0.678 4.998 4.320 0.000 0.000 0.293 249 A C -0.494 177.110 177.584 0.034 0.000 1.572 249 A CA -0.344 51.736 52.037 0.072 0.000 1.274 249 A CB -0.434 18.616 19.000 0.083 0.000 1.156 249 A HN 0.424 nan 8.150 nan 0.000 0.562 250 I N 1.034 121.618 120.570 0.022 0.000 2.680 250 I HA 0.437 4.607 4.170 0.000 0.000 0.291 250 I C -1.408 174.713 176.117 0.007 0.000 1.244 250 I CA -1.002 60.305 61.300 0.012 0.000 1.042 250 I CB 1.733 39.739 38.000 0.010 0.000 1.277 250 I HN 0.318 nan 8.210 nan 0.000 0.423 251 I N 7.608 128.180 120.570 0.004 0.000 2.308 251 I HA 0.400 4.570 4.170 0.000 0.000 0.293 251 I C 0.471 176.589 176.117 0.002 0.000 1.078 251 I CA 0.026 61.327 61.300 0.002 0.000 1.292 251 I CB 1.047 39.048 38.000 0.001 0.000 1.423 251 I HN 0.617 nan 8.210 nan 0.000 0.493 252 A N 4.759 127.580 122.820 0.001 0.000 2.290 252 A HA 0.617 4.937 4.320 0.000 0.000 0.310 252 A C 1.052 178.636 177.584 0.000 0.000 1.202 252 A CA 0.035 52.072 52.037 0.000 0.000 0.837 252 A CB 0.653 19.653 19.000 -0.001 0.000 1.139 252 A HN 1.049 nan 8.150 nan 0.000 0.509 253 G N 1.203 110.003 108.800 0.000 0.000 2.305 253 G HA2 0.125 4.085 3.960 0.000 0.000 0.287 253 G HA3 0.125 4.085 3.960 0.000 0.000 0.287 253 G C 1.575 176.476 174.900 0.001 0.000 1.036 253 G CA 1.185 46.285 45.100 0.000 0.000 0.887 253 G HN 2.750 nan 8.290 nan 0.000 0.505 254 G N -1.773 107.028 108.800 0.002 0.000 2.205 254 G HA2 -0.316 3.644 3.960 0.000 0.000 0.269 254 G HA3 -0.316 3.644 3.960 0.000 0.000 0.269 254 G C 0.558 175.459 174.900 0.002 0.000 0.977 254 G CA 1.656 46.758 45.100 0.002 0.000 0.652 254 G HN 1.043 nan 8.290 nan 0.000 0.539 255 K N -0.403 119.997 120.400 0.001 0.000 2.095 255 K HA 0.632 4.953 4.320 0.000 0.000 0.252 255 K C 1.018 177.617 176.600 -0.002 0.000 0.977 255 K CA 0.373 56.661 56.287 0.000 0.000 0.900 255 K CB 1.276 33.776 32.500 0.000 0.000 1.060 255 K HN 1.327 nan 8.250 nan 0.000 0.449 256 G N 0.948 109.745 108.800 -0.005 0.000 2.204 256 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 256 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 256 G C 0.109 174.999 174.900 -0.017 0.000 1.062 256 G CA 0.308 45.401 45.100 -0.011 0.000 0.798 256 G HN 0.739 nan 8.290 nan 0.000 0.496 257 T N -2.963 111.584 114.554 -0.012 0.000 2.882 257 T HA 0.724 5.074 4.350 0.000 0.000 0.287 257 T C 1.798 176.482 174.700 -0.026 0.000 1.014 257 T CA 0.405 62.500 62.100 -0.008 0.000 1.049 257 T CB 1.805 70.678 68.868 0.009 0.000 1.001 257 T HN 1.435 nan 8.240 nan 0.000 0.525 258 A N 1.216 124.021 122.820 -0.026 0.000 1.908 258 A HA -0.097 4.223 4.320 0.000 0.000 0.218 258 A C 2.058 179.673 177.584 0.052 0.000 1.181 258 A CA 1.662 53.656 52.037 -0.072 0.000 0.627 258 A CB -0.982 18.000 19.000 -0.031 0.000 0.818 258 A HN 0.915 nan 8.150 nan 0.000 0.445 259 D N -0.274 120.205 120.400 0.133 0.000 2.117 259 D HA -0.142 4.498 4.640 0.000 0.000 0.197 259 D C 1.918 178.289 176.300 0.119 0.000 0.987 259 D CA 1.547 55.653 54.000 0.178 0.000 0.829 259 D CB -0.415 40.442 40.800 0.096 0.000 0.961 259 D HN 0.659 nan 8.370 nan 0.000 0.460 260 E N 0.536 120.766 120.200 0.050 0.000 2.110 260 E HA -0.158 4.192 4.350 0.000 0.000 0.193 260 E C 2.050 178.655 176.600 0.007 0.000 0.988 260 E CA 0.887 57.302 56.400 0.025 0.000 0.804 260 E CB 0.078 29.781 29.700 0.006 0.000 0.745 260 E HN 0.248 nan 8.360 nan 0.000 0.458 261 K N -0.068 120.308 120.400 -0.040 0.000 2.057 261 K HA -0.096 4.225 4.320 0.000 0.000 0.206 261 K C 1.891 178.435 176.600 -0.093 0.000 1.050 261 K CA 0.972 57.189 56.287 -0.117 0.000 0.935 261 K CB -0.153 32.208 32.500 -0.232 0.000 0.715 261 K HN 0.012 nan 8.250 nan 0.000 0.439 262 F N 1.358 121.259 119.950 -0.081 0.000 2.095 262 F HA -0.229 4.298 4.527 0.000 0.000 0.298 262 F C 2.495 178.265 175.800 -0.050 0.000 1.104 262 F CA 1.431 59.387 58.000 -0.073 0.000 1.232 262 F CB -0.832 38.130 39.000 -0.065 0.000 0.987 262 F HN 0.037 nan 8.300 nan 0.000 0.475 263 A N -0.155 122.768 122.820 0.171 0.000 1.883 263 A HA -0.137 4.183 4.320 0.000 0.000 0.217 263 A C 2.422 180.035 177.584 0.048 0.000 1.186 263 A CA 2.111 54.198 52.037 0.083 0.000 0.624 263 A CB -1.420 17.614 19.000 0.056 0.000 0.822 263 A HN 0.334 nan 8.150 nan 0.000 0.444 264 A N -0.555 122.282 122.820 0.028 0.000 1.933 264 A HA -0.005 4.315 4.320 0.000 0.000 0.218 264 A C 2.184 179.770 177.584 0.003 0.000 1.175 264 A CA 1.472 53.513 52.037 0.007 0.000 0.628 264 A CB -0.549 18.445 19.000 -0.010 0.000 0.814 264 A HN 0.479 nan 8.150 nan 0.000 0.444 265 L N -1.040 120.183 121.223 -0.000 0.000 2.056 265 L HA -0.190 4.151 4.340 0.000 0.000 0.207 265 L C 2.591 179.473 176.870 0.021 0.000 1.078 265 L CA 1.632 56.469 54.840 -0.005 0.000 0.749 265 L CB -0.555 41.490 42.059 -0.023 0.000 0.901 265 L HN 0.416 nan 8.230 nan 0.000 0.433 266 E N 0.167 120.394 120.200 0.045 0.000 2.058 266 E HA -0.249 4.101 4.350 0.000 0.000 0.194 266 E C 2.281 178.891 176.600 0.016 0.000 0.997 266 E CA 1.411 57.832 56.400 0.035 0.000 0.801 266 E CB -0.230 29.493 29.700 0.039 0.000 0.746 266 E HN 0.483 nan 8.360 nan 0.000 0.450 267 A N 0.955 123.783 122.820 0.014 0.000 1.940 267 A HA -0.116 4.204 4.320 0.000 0.000 0.219 267 A C 2.241 179.825 177.584 0.000 0.000 1.176 267 A CA 1.682 53.723 52.037 0.006 0.000 0.631 267 A CB -0.538 18.465 19.000 0.006 0.000 0.814 267 A HN 0.290 nan 8.150 nan 0.000 0.446 268 A N -1.982 120.838 122.820 0.001 0.000 2.238 268 A HA 0.417 4.737 4.320 0.000 0.000 0.208 268 A C 1.709 179.288 177.584 -0.008 0.000 1.177 268 A CA 1.165 53.199 52.037 -0.005 0.000 0.804 268 A CB -0.897 18.103 19.000 0.001 0.000 0.823 268 A HN 1.909 nan 8.150 nan 0.000 0.482 269 G N -1.527 107.271 108.800 -0.003 0.000 2.141 269 G HA2 -0.183 3.777 3.960 0.000 0.000 0.242 269 G HA3 -0.183 3.777 3.960 0.000 0.000 0.242 269 G C 0.146 175.045 174.900 -0.002 0.000 0.982 269 G CA 0.070 45.167 45.100 -0.005 0.000 0.662 269 G HN 0.703 nan 8.290 nan 0.000 0.527 270 V N 1.141 121.057 119.914 0.004 0.000 2.686 270 V HA 0.375 4.495 4.120 0.000 0.000 0.295 270 V C 1.013 177.118 176.094 0.018 0.000 1.055 270 V CA -0.552 61.751 62.300 0.006 0.000 1.050 270 V CB 1.704 33.528 31.823 0.001 0.000 0.984 270 V HN 0.191 nan 8.190 nan 0.000 0.482 271 K N 4.278 124.686 120.400 0.014 0.000 2.220 271 K HA 0.160 4.480 4.320 0.000 0.000 0.283 271 K C 0.346 176.980 176.600 0.056 0.000 1.098 271 K CA 0.026 56.326 56.287 0.022 0.000 0.928 271 K CB 0.235 32.736 32.500 0.003 0.000 1.214 271 K HN 0.997 nan 8.250 nan 0.000 0.442 272 T N -0.949 113.658 114.554 0.089 0.000 2.874 272 T HA 0.415 4.765 4.350 0.000 0.000 0.281 272 T C 0.006 174.796 174.700 0.151 0.000 0.994 272 T CA -0.780 61.430 62.100 0.183 0.000 1.015 272 T CB 1.725 70.784 68.868 0.318 0.000 1.028 272 T HN 0.123 nan 8.240 nan 0.000 0.523 273 V N 2.396 122.464 119.914 0.257 0.000 2.623 273 V HA 0.431 4.551 4.120 0.000 0.000 0.304 273 V C 0.638 176.891 176.094 0.265 0.000 1.054 273 V CA -0.915 61.490 62.300 0.175 0.000 0.882 273 V CB 1.978 33.887 31.823 0.143 0.000 1.002 273 V HN 0.885 nan 8.190 nan 0.000 0.424 274 R N 2.234 122.764 120.500 0.050 0.000 2.193 274 R HA 0.132 4.472 4.340 0.000 0.000 0.213 274 R C 0.874 177.309 176.300 0.224 0.000 1.055 274 R CA 0.652 56.762 56.100 0.016 0.000 0.995 274 R CB 0.152 30.360 30.300 -0.153 0.000 0.893 274 R HN 0.579 nan 8.270 nan 0.000 0.459 275 S N 0.640 116.407 115.700 0.111 0.000 2.454 275 S HA 0.210 4.680 4.470 0.000 0.000 0.306 275 S C 1.067 175.549 174.600 -0.197 0.000 1.100 275 S CA -0.752 57.452 58.200 0.007 0.000 1.087 275 S CB 1.255 64.448 63.200 -0.012 0.000 1.019 275 S HN 0.172 nan 8.310 nan 0.000 0.480 276 L N 4.267 125.183 121.223 -0.512 0.000 2.362 276 L HA 0.334 4.674 4.340 0.000 0.000 0.219 276 L C 1.962 178.652 176.870 -0.300 0.000 1.134 276 L CA 1.854 56.246 54.840 -0.747 0.000 0.807 276 L CB -0.754 40.775 42.059 -0.883 0.000 0.927 276 L HN 0.662 nan 8.230 nan 0.000 0.447 277 A N -0.551 122.169 122.820 -0.166 0.000 2.167 277 A HA -0.021 4.299 4.320 0.000 0.000 0.214 277 A C 1.291 178.847 177.584 -0.047 0.000 1.151 277 A CA 1.018 53.011 52.037 -0.074 0.000 0.735 277 A CB -0.452 18.530 19.000 -0.031 0.000 0.802 277 A HN 0.538 nan 8.150 nan 0.000 0.467 278 D N -0.600 119.762 120.400 -0.063 0.000 2.388 278 D HA 0.209 4.849 4.640 0.000 0.000 0.221 278 D C 1.308 177.570 176.300 -0.063 0.000 1.133 278 D CA -0.094 53.885 54.000 -0.034 0.000 0.831 278 D CB 0.110 40.907 40.800 -0.006 0.000 0.962 278 D HN 0.456 nan 8.370 nan 0.000 0.502 279 I N 0.977 121.492 120.570 -0.092 0.000 2.202 279 I HA -0.159 4.011 4.170 0.000 0.000 0.242 279 I C 2.566 178.580 176.117 -0.172 0.000 1.091 279 I CA 1.304 62.550 61.300 -0.090 0.000 1.368 279 I CB -0.275 37.684 38.000 -0.068 0.000 1.058 279 I HN 0.071 nan 8.210 nan 0.000 0.410 280 G N 0.348 108.959 108.800 -0.314 0.000 2.476 280 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 280 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 280 G C 1.558 175.996 174.900 -0.770 0.000 1.164 280 G CA 0.644 45.270 45.100 -0.790 0.000 0.768 280 G HN 0.248 nan 8.290 nan 0.000 0.560 281 E N 0.847 120.818 120.200 -0.381 0.000 2.058 281 E HA -0.128 4.222 4.350 0.000 0.000 0.194 281 E C 2.976 179.585 176.600 0.014 0.000 0.997 281 E CA 1.211 57.618 56.400 0.012 0.000 0.801 281 E CB -0.770 28.986 29.700 0.094 0.000 0.746 281 E HN 0.335 nan 8.360 nan 0.000 0.450 282 A N 0.748 123.548 122.820 -0.035 0.000 1.978 282 A HA -0.149 4.171 4.320 0.000 0.000 0.220 282 A C 2.421 179.972 177.584 -0.054 0.000 1.170 282 A CA 1.144 53.167 52.037 -0.023 0.000 0.636 282 A CB -0.607 18.382 19.000 -0.018 0.000 0.810 282 A HN 0.206 nan 8.150 nan 0.000 0.448 283 L N -0.946 120.212 121.223 -0.109 0.000 2.044 283 L HA -0.161 4.179 4.340 0.000 0.000 0.205 283 L C 2.598 179.350 176.870 -0.198 0.000 1.075 283 L CA 1.786 56.479 54.840 -0.244 0.000 0.747 283 L CB -0.424 41.377 42.059 -0.430 0.000 0.903 283 L HN 0.424 nan 8.230 nan 0.000 0.435 284 K N -0.320 120.160 120.400 0.133 0.000 2.074 284 K HA -0.217 4.103 4.320 0.000 0.000 0.209 284 K C 2.016 178.709 176.600 0.155 0.000 1.048 284 K CA 2.050 58.578 56.287 0.402 0.000 0.926 284 K CB -0.103 32.710 32.500 0.522 0.000 0.713 284 K HN 0.221 nan 8.250 nan 0.000 0.444 285 T N 0.704 115.309 114.554 0.086 0.000 2.580 285 T HA -0.156 4.194 4.350 0.000 0.000 0.265 285 T C 1.608 176.314 174.700 0.010 0.000 1.063 285 T CA 2.058 64.185 62.100 0.046 0.000 1.170 285 T CB -0.244 68.640 68.868 0.026 0.000 0.863 285 T HN 0.295 nan 8.240 nan 0.000 0.418 286 V N -0.833 119.062 119.914 -0.032 0.000 3.592 286 V HA 0.296 4.416 4.120 0.000 0.000 0.272 286 V C 0.591 176.640 176.094 -0.074 0.000 1.228 286 V CA 0.113 62.382 62.300 -0.051 0.000 1.173 286 V CB -0.961 30.823 31.823 -0.065 0.000 0.873 286 V HN 0.095 nan 8.190 nan 0.000 0.476 287 L N 0.000 121.176 121.223 -0.079 0.000 2.949 287 L HA 0.000 4.340 4.340 0.000 0.000 0.249 287 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 287 L CB 0.000 41.922 42.059 -0.228 0.000 0.961 287 L HN 0.000 nan 8.230 nan 0.000 0.502