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 2nu6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SILIDKNTKV ICQGFTGSQG TFHSEQAIAY GTKMVGGVTP GKGGTTHLGL DATA SEQUENCE PVFNTVREAV AATGATASVI YVPAPFCKDS ILEAIDAGIK LIITITEGIP DATA SEQUENCE TLDMLTVKVK LDEAGVRMIG PNAPGVITPG ECKIGIQPGH IHKPGKVGIV DATA SEQUENCE SRSGTLTYEA VKQTTDYGFG QSTCVGIGGD PIPGSNFIDI LEMFEKDPQT DATA SEQUENCE EAIVMIGEIG GSAEEEAAAY IKEHVTKPVV GYIAGVTAPK GKRMGXAGAI 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 0.000 174.663 174.600 0.105 0.000 1.055 1 S CA 0.000 58.280 58.200 0.133 0.000 1.107 1 S CB 0.000 63.258 63.200 0.097 0.000 0.593 2 I N -0.400 120.224 120.570 0.090 0.000 2.892 2 I HA 0.718 4.888 4.170 0.000 0.000 0.306 2 I C 0.934 177.030 176.117 -0.035 0.000 1.078 2 I CA -1.441 59.852 61.300 -0.010 0.000 1.032 2 I CB 1.352 39.264 38.000 -0.146 0.000 1.229 2 I HN 0.908 nan 8.210 nan 0.000 0.435 3 L N 1.337 122.525 121.223 -0.059 0.000 3.159 3 L HA -0.283 4.057 4.340 0.000 0.000 0.370 3 L C 0.249 177.100 176.870 -0.033 0.000 1.458 3 L CA 2.117 56.922 54.840 -0.058 0.000 3.093 3 L CB -1.315 40.698 42.059 -0.077 0.000 1.152 3 L HN 0.853 nan 8.230 nan 0.000 0.779 4 I N -2.450 118.112 120.570 -0.014 0.000 3.074 4 I HA 0.809 4.979 4.170 0.000 0.000 0.310 4 I C -1.208 174.919 176.117 0.017 0.000 1.153 4 I CA -0.543 60.755 61.300 -0.003 0.000 0.993 4 I CB 2.289 40.284 38.000 -0.009 0.000 1.237 4 I HN 0.239 nan 8.210 nan 0.000 0.443 5 D N 1.473 121.886 120.400 0.021 0.000 2.838 5 D HA 0.213 4.853 4.640 0.000 0.000 0.334 5 D C 0.142 176.465 176.300 0.038 0.000 1.315 5 D CA -0.666 53.355 54.000 0.035 0.000 0.917 5 D CB 0.743 41.561 40.800 0.030 0.000 1.435 5 D HN 0.694 nan 8.370 nan 0.000 0.517 6 K N -0.710 119.715 120.400 0.041 0.000 2.281 6 K HA -0.106 4.214 4.320 0.000 0.000 0.203 6 K C 0.459 177.075 176.600 0.028 0.000 1.046 6 K CA 1.113 57.423 56.287 0.039 0.000 0.938 6 K CB -0.441 32.078 32.500 0.030 0.000 0.737 6 K HN 0.186 nan 8.250 nan 0.000 0.458 7 N N 0.711 119.424 118.700 0.020 0.000 2.299 7 N HA -0.003 4.737 4.740 0.000 0.000 0.187 7 N C -0.322 175.193 175.510 0.007 0.000 1.099 7 N CA 0.348 53.405 53.050 0.012 0.000 0.867 7 N CB 0.437 38.930 38.487 0.009 0.000 0.974 7 N HN 0.110 nan 8.380 nan 0.000 0.477 8 T N 2.025 116.584 114.554 0.008 0.000 2.793 8 T HA 0.051 4.401 4.350 0.000 0.000 0.289 8 T C 0.460 175.159 174.700 -0.002 0.000 0.956 8 T CA 0.442 62.542 62.100 -0.001 0.000 1.177 8 T CB 0.411 69.278 68.868 -0.001 0.000 0.897 8 T HN -0.047 nan 8.240 nan 0.000 0.533 9 K N 3.053 123.446 120.400 -0.011 0.000 2.253 9 K HA 0.479 4.799 4.320 0.000 0.000 0.277 9 K C -0.626 175.957 176.600 -0.027 0.000 1.053 9 K CA -0.490 55.788 56.287 -0.015 0.000 0.892 9 K CB 1.030 33.519 32.500 -0.019 0.000 1.102 9 K HN 0.319 nan 8.250 nan 0.000 0.469 10 V N 5.377 125.276 119.914 -0.025 0.000 2.581 10 V HA 0.509 4.629 4.120 0.000 0.000 0.303 10 V C 0.093 176.150 176.094 -0.062 0.000 1.041 10 V CA -0.963 61.316 62.300 -0.036 0.000 0.907 10 V CB 1.196 33.010 31.823 -0.015 0.000 0.994 10 V HN 0.644 nan 8.190 nan 0.000 0.442 11 I N 0.916 121.440 120.570 -0.077 0.000 2.910 11 I HA 0.788 4.958 4.170 0.000 0.000 0.310 11 I C -0.580 175.475 176.117 -0.104 0.000 1.043 11 I CA -0.603 60.623 61.300 -0.124 0.000 1.053 11 I CB 2.052 39.987 38.000 -0.109 0.000 1.242 11 I HN 0.663 nan 8.210 nan 0.000 0.452 12 C N 3.498 122.693 119.300 -0.176 0.000 2.340 12 C HA 0.452 4.912 4.460 0.000 0.000 0.323 12 C C -0.228 174.825 174.990 0.105 0.000 1.260 12 C CA -0.160 58.862 59.018 0.008 0.000 1.464 12 C CB 0.946 28.752 27.740 0.110 0.000 2.156 12 C HN 0.889 nan 8.230 nan 0.000 0.476 13 Q N 3.155 123.038 119.800 0.138 0.000 2.279 13 Q HA 0.476 4.816 4.340 0.000 0.000 0.256 13 Q C 0.990 177.136 176.000 0.242 0.000 0.937 13 Q CA 0.705 56.600 55.803 0.154 0.000 0.933 13 Q CB 1.422 30.212 28.738 0.086 0.000 1.189 13 Q HN 1.266 nan 8.270 nan 0.000 0.417 14 G N 2.142 111.086 108.800 0.241 0.000 2.132 14 G HA2 -0.298 3.662 3.960 0.000 0.000 0.234 14 G HA3 -0.298 3.662 3.960 0.000 0.000 0.234 14 G C 0.227 175.304 174.900 0.296 0.000 0.989 14 G CA 0.043 45.286 45.100 0.240 0.000 0.676 14 G HN 0.697 nan 8.290 nan 0.000 0.522 15 F N 2.443 122.467 119.950 0.123 0.000 2.147 15 F HA -0.129 4.398 4.527 0.000 0.000 0.301 15 F C 2.583 178.389 175.800 0.010 0.000 1.084 15 F CA 2.835 60.904 58.000 0.114 0.000 1.268 15 F CB -0.478 38.600 39.000 0.130 0.000 1.009 15 F HN 0.464 nan 8.300 nan 0.000 0.486 16 T N -1.910 112.522 114.554 -0.203 0.000 3.188 16 T HA 0.436 4.786 4.350 0.000 0.000 0.250 16 T C 0.941 175.490 174.700 -0.251 0.000 1.077 16 T CA 0.122 61.867 62.100 -0.592 0.000 0.967 16 T CB -0.801 67.753 68.868 -0.524 0.000 1.006 16 T HN 0.299 nan 8.240 nan 0.000 0.552 17 G N 0.506 109.263 108.800 -0.071 0.000 2.535 17 G HA2 0.469 4.429 3.960 0.000 0.000 0.303 17 G HA3 0.469 4.429 3.960 0.000 0.000 0.303 17 G C 0.747 175.655 174.900 0.013 0.000 1.237 17 G CA -0.407 44.692 45.100 -0.002 0.000 0.986 17 G HN 0.189 nan 8.290 nan 0.000 0.494 18 S N -0.158 115.564 115.700 0.035 0.000 2.354 18 S HA -0.160 4.310 4.470 0.000 0.000 0.219 18 S C 2.416 177.060 174.600 0.074 0.000 1.035 18 S CA 1.285 59.514 58.200 0.047 0.000 1.037 18 S CB -0.281 62.942 63.200 0.039 0.000 0.956 18 S HN 0.547 nan 8.310 nan 0.000 0.428 19 Q N 0.772 120.623 119.800 0.085 0.000 2.119 19 Q HA 0.028 4.368 4.340 0.000 0.000 0.201 19 Q C 2.438 178.310 176.000 -0.213 0.000 0.972 19 Q CA 1.476 57.342 55.803 0.105 0.000 0.847 19 Q CB -1.256 27.591 28.738 0.182 0.000 0.903 19 Q HN 0.619 nan 8.270 nan 0.000 0.433 20 G N -0.006 108.668 108.800 -0.210 0.000 2.422 20 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 20 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 20 G C 1.476 176.355 174.900 -0.034 0.000 1.146 20 G CA 1.399 46.362 45.100 -0.229 0.000 0.769 20 G HN 0.335 nan 8.290 nan 0.000 0.547 21 T N 0.459 115.022 114.554 0.015 0.000 2.698 21 T HA -0.033 4.317 4.350 0.000 0.000 0.260 21 T C 1.916 176.601 174.700 -0.025 0.000 1.044 21 T CA 0.957 63.088 62.100 0.051 0.000 1.149 21 T CB -0.303 68.632 68.868 0.111 0.000 0.864 21 T HN 0.199 nan 8.240 nan 0.000 0.419 22 F N 2.032 121.901 119.950 -0.134 0.000 2.065 22 F HA -0.218 4.309 4.527 0.000 0.000 0.298 22 F C 2.431 178.050 175.800 -0.303 0.000 1.112 22 F CA 1.626 59.493 58.000 -0.222 0.000 1.212 22 F CB -0.474 38.358 39.000 -0.280 0.000 0.975 22 F HN 0.305 nan 8.300 nan 0.000 0.476 23 H N -1.128 117.769 119.070 -0.288 0.000 2.524 23 H HA 0.016 4.572 4.556 0.000 0.000 0.282 23 H C 2.386 177.603 175.328 -0.184 0.000 1.016 23 H CA 1.141 57.001 56.048 -0.313 0.000 1.270 23 H CB -0.143 29.498 29.762 -0.200 0.000 1.394 23 H HN 0.293 nan 8.280 nan 0.000 0.568 24 S N 0.271 115.955 115.700 -0.026 0.000 2.395 24 S HA -0.068 4.402 4.470 0.000 0.000 0.225 24 S C 1.963 176.564 174.600 0.002 0.000 1.027 24 S CA 0.476 58.746 58.200 0.117 0.000 0.965 24 S CB 0.221 63.657 63.200 0.392 0.000 0.812 24 S HN 0.503 nan 8.310 nan 0.000 0.482 25 E N 1.079 121.195 120.200 -0.141 0.000 2.058 25 E HA -0.166 4.184 4.350 0.000 0.000 0.194 25 E C 2.311 178.800 176.600 -0.185 0.000 0.997 25 E CA 1.012 57.306 56.400 -0.177 0.000 0.801 25 E CB -0.073 29.473 29.700 -0.257 0.000 0.746 25 E HN 0.359 nan 8.360 nan 0.000 0.450 26 Q N 0.095 119.704 119.800 -0.318 0.000 2.084 26 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 26 Q C 2.224 178.205 176.000 -0.033 0.000 0.978 26 Q CA 1.429 57.107 55.803 -0.209 0.000 0.844 26 Q CB -0.450 28.116 28.738 -0.286 0.000 0.898 26 Q HN 0.276 nan 8.270 nan 0.000 0.426 27 A N 1.061 123.877 122.820 -0.008 0.000 1.877 27 A HA -0.151 4.170 4.320 0.000 0.000 0.216 27 A C 2.234 179.874 177.584 0.093 0.000 1.186 27 A CA 1.181 53.251 52.037 0.055 0.000 0.620 27 A CB -0.735 18.308 19.000 0.073 0.000 0.822 27 A HN 0.299 nan 8.150 nan 0.000 0.443 28 I N -0.206 120.399 120.570 0.058 0.000 2.163 28 I HA -0.316 3.854 4.170 0.000 0.000 0.243 28 I C 2.934 179.083 176.117 0.054 0.000 1.085 28 I CA 1.178 62.511 61.300 0.055 0.000 1.347 28 I CB -0.291 37.730 38.000 0.036 0.000 1.044 28 I HN 0.371 nan 8.210 nan 0.000 0.408 29 A N -0.501 122.343 122.820 0.041 0.000 2.019 29 A HA -0.267 4.053 4.320 0.000 0.000 0.219 29 A C 2.186 179.820 177.584 0.082 0.000 1.164 29 A CA 1.319 53.379 52.037 0.039 0.000 0.644 29 A CB -0.852 18.158 19.000 0.017 0.000 0.805 29 A HN 0.552 nan 8.150 nan 0.000 0.449 30 Y N -0.412 119.883 120.300 -0.010 0.000 2.544 30 Y HA 0.271 4.821 4.550 0.000 0.000 0.286 30 Y C 1.649 177.552 175.900 0.004 0.000 1.141 30 Y CA 0.848 58.949 58.100 0.002 0.000 1.299 30 Y CB 0.147 38.609 38.460 0.004 0.000 1.030 30 Y HN 0.462 nan 8.280 nan 0.000 0.543 31 G N -0.283 108.587 108.800 0.117 0.000 2.176 31 G HA2 -0.257 3.703 3.960 0.000 0.000 0.232 31 G HA3 -0.257 3.703 3.960 0.000 0.000 0.232 31 G C 0.303 175.271 174.900 0.113 0.000 0.986 31 G CA 0.209 45.348 45.100 0.065 0.000 0.643 31 G HN 0.292 nan 8.290 nan 0.000 0.522 32 T N 1.655 116.308 114.554 0.166 0.000 2.902 32 T HA 0.275 4.625 4.350 0.000 0.000 0.301 32 T C 0.960 175.702 174.700 0.069 0.000 1.012 32 T CA 0.395 62.565 62.100 0.117 0.000 1.151 32 T CB 0.644 69.568 68.868 0.094 0.000 0.946 32 T HN 0.302 nan 8.240 nan 0.000 0.542 33 K N 4.055 124.484 120.400 0.049 0.000 2.408 33 K HA 0.111 4.431 4.320 0.000 0.000 0.231 33 K C 0.269 176.882 176.600 0.020 0.000 1.261 33 K CA -0.171 56.135 56.287 0.032 0.000 1.193 33 K CB -0.106 32.407 32.500 0.022 0.000 1.431 33 K HN 0.396 nan 8.250 nan 0.000 0.243 34 M N 1.760 121.376 119.600 0.027 0.000 2.252 34 M HA -0.031 4.449 4.480 0.000 0.000 0.348 34 M C 1.180 177.478 176.300 -0.002 0.000 1.334 34 M CA 0.446 55.747 55.300 0.003 0.000 1.071 34 M CB 0.790 33.406 32.600 0.026 0.000 1.763 34 M HN 0.259 nan 8.290 nan 0.000 0.452 35 V N 0.306 120.204 119.914 -0.027 0.000 3.432 35 V HA 0.695 4.815 4.120 0.000 0.000 0.298 35 V C 0.469 176.583 176.094 0.035 0.000 1.464 35 V CA 0.520 62.826 62.300 0.010 0.000 1.046 35 V CB 0.135 31.965 31.823 0.011 0.000 0.887 35 V HN 0.974 nan 8.190 nan 0.000 0.441 36 G N -1.262 107.489 108.800 -0.081 0.000 2.315 36 G HA2 0.591 4.551 3.960 0.000 0.000 0.294 36 G HA3 0.591 4.551 3.960 0.000 0.000 0.294 36 G C -0.677 173.926 174.900 -0.494 0.000 1.300 36 G CA 0.133 45.193 45.100 -0.067 0.000 0.843 36 G HN 1.125 nan 8.290 nan 0.000 0.527 37 G N -1.952 106.695 108.800 -0.254 0.000 2.692 37 G HA2 0.722 4.682 3.960 0.000 0.000 0.291 37 G HA3 0.722 4.682 3.960 0.000 0.000 0.291 37 G C -1.796 173.243 174.900 0.232 0.000 1.423 37 G CA -0.259 44.655 45.100 -0.310 0.000 0.843 37 G HN 1.372 nan 8.290 nan 0.000 0.486 38 V N 0.325 120.368 119.914 0.214 0.000 2.531 38 V HA 0.760 4.880 4.120 0.000 0.000 0.301 38 V C -0.367 175.837 176.094 0.183 0.000 1.034 38 V CA -0.548 61.882 62.300 0.216 0.000 0.865 38 V CB 1.816 33.722 31.823 0.140 0.000 0.995 38 V HN 0.800 nan 8.190 nan 0.000 0.424 39 T N 6.482 121.120 114.554 0.140 0.000 3.186 39 T HA 0.361 4.711 4.350 0.000 0.000 0.320 39 T C -2.869 171.855 174.700 0.040 0.000 0.955 39 T CA -1.055 61.091 62.100 0.076 0.000 1.030 39 T CB 1.995 70.890 68.868 0.045 0.000 1.013 39 T HN 0.334 nan 8.240 nan 0.000 0.454 40 P HA 0.272 nan 4.420 nan 0.000 0.262 40 P C 1.070 178.361 177.300 -0.015 0.000 1.182 40 P CA 1.192 64.293 63.100 0.001 0.000 0.761 40 P CB 0.418 32.102 31.700 -0.026 0.000 0.795 41 G N 3.006 111.802 108.800 -0.006 0.000 2.238 41 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 41 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 41 G C 0.547 175.436 174.900 -0.018 0.000 0.996 41 G CA -0.224 44.866 45.100 -0.017 0.000 0.632 41 G HN 0.538 nan 8.290 nan 0.000 0.503 42 K N 0.836 121.228 120.400 -0.014 0.000 2.646 42 K HA 0.416 4.736 4.320 0.000 0.000 0.206 42 K C 1.130 177.713 176.600 -0.028 0.000 1.069 42 K CA 0.053 56.324 56.287 -0.027 0.000 1.067 42 K CB 1.303 33.777 32.500 -0.044 0.000 0.807 42 K HN 0.389 nan 8.250 nan 0.000 0.482 43 G N -0.201 108.591 108.800 -0.012 0.000 2.544 43 G HA2 0.333 4.293 3.960 0.000 0.000 0.242 43 G HA3 0.333 4.293 3.960 0.000 0.000 0.242 43 G C 0.953 175.814 174.900 -0.065 0.000 1.247 43 G CA 0.509 45.592 45.100 -0.029 0.000 0.840 43 G HN 0.339 nan 8.290 nan 0.000 0.578 44 G N -0.112 108.607 108.800 -0.134 0.000 2.176 44 G HA2 -0.127 3.833 3.960 0.000 0.000 0.253 44 G HA3 -0.127 3.833 3.960 0.000 0.000 0.253 44 G C 0.669 175.510 174.900 -0.097 0.000 0.979 44 G CA 1.349 46.385 45.100 -0.107 0.000 0.641 44 G HN 1.799 nan 8.290 nan 0.000 0.530 45 T N -1.787 112.706 114.554 -0.101 0.000 2.870 45 T HA 0.821 5.171 4.350 0.000 0.000 0.277 45 T C 0.076 174.741 174.700 -0.057 0.000 1.000 45 T CA 0.515 62.577 62.100 -0.062 0.000 0.982 45 T CB 2.201 71.042 68.868 -0.043 0.000 1.249 45 T HN 1.150 nan 8.240 nan 0.000 0.589 46 T N -0.761 113.789 114.554 -0.006 0.000 2.906 46 T HA 0.676 5.026 4.350 0.000 0.000 0.295 46 T C -1.287 173.476 174.700 0.105 0.000 1.061 46 T CA -0.759 61.365 62.100 0.041 0.000 1.000 46 T CB 1.452 70.330 68.868 0.018 0.000 1.103 46 T HN 1.161 nan 8.240 nan 0.000 0.486 47 H N 1.193 120.257 119.070 -0.009 0.000 3.087 47 H HA 0.439 4.995 4.556 0.000 0.000 0.348 47 H C 0.090 175.376 175.328 -0.070 0.000 1.092 47 H CA -1.006 54.966 56.048 -0.127 0.000 1.285 47 H CB 0.632 30.204 29.762 -0.316 0.000 1.875 47 H HN 0.829 nan 8.280 nan 0.000 0.512 48 L N 4.278 125.230 121.223 -0.452 0.000 4.001 48 L HA -0.275 4.065 4.340 0.000 0.000 0.413 48 L C 1.200 178.051 176.870 -0.033 0.000 1.185 48 L CA 0.952 55.634 54.840 -0.264 0.000 0.963 48 L CB -1.725 40.188 42.059 -0.243 0.000 1.976 48 L HN 1.183 nan 8.230 nan 0.000 0.939 49 G N -0.652 108.140 108.800 -0.012 0.000 2.166 49 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 49 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 49 G C 0.110 175.056 174.900 0.078 0.000 0.986 49 G CA 0.791 45.907 45.100 0.028 0.000 0.683 49 G HN 0.381 nan 8.290 nan 0.000 0.527 50 L N 0.716 122.033 121.223 0.156 0.000 2.319 50 L HA 0.598 4.938 4.340 0.000 0.000 0.267 50 L C -1.923 175.047 176.870 0.167 0.000 1.011 50 L CA -2.659 52.291 54.840 0.183 0.000 0.818 50 L CB 2.308 44.519 42.059 0.253 0.000 1.316 50 L HN -0.123 nan 8.230 nan 0.000 0.432 51 P HA 0.145 nan 4.420 nan 0.000 0.279 51 P C -1.019 176.128 177.300 -0.254 0.000 1.239 51 P CA -0.234 62.760 63.100 -0.177 0.000 0.789 51 P CB 1.634 33.151 31.700 -0.304 0.000 0.933 52 V N 4.137 123.853 119.914 -0.330 0.000 2.435 52 V HA 0.385 4.505 4.120 0.000 0.000 0.290 52 V C 0.064 175.873 176.094 -0.476 0.000 1.030 52 V CA -0.256 61.957 62.300 -0.144 0.000 0.881 52 V CB 0.540 32.387 31.823 0.040 0.000 0.983 52 V HN 0.380 nan 8.190 nan 0.000 0.445 53 F N 2.173 122.168 119.950 0.076 0.000 2.541 53 F HA 0.522 5.049 4.527 0.000 0.000 0.331 53 F C 1.354 177.174 175.800 0.034 0.000 1.057 53 F CA -0.874 57.150 58.000 0.040 0.000 0.975 53 F CB 1.211 40.223 39.000 0.019 0.000 1.246 53 F HN 0.313 nan 8.300 nan 0.000 0.484 54 N N -0.458 118.370 118.700 0.213 0.000 2.376 54 N HA -0.024 4.716 4.740 0.000 0.000 0.177 54 N C 0.343 175.917 175.510 0.106 0.000 1.024 54 N CA 0.938 54.059 53.050 0.117 0.000 0.893 54 N CB 0.153 38.686 38.487 0.077 0.000 0.980 54 N HN 0.756 nan 8.380 nan 0.000 0.439 55 T N -3.950 110.680 114.554 0.127 0.000 2.883 55 T HA 0.384 4.734 4.350 0.000 0.000 0.296 55 T C 1.128 175.845 174.700 0.028 0.000 1.117 55 T CA -0.768 61.369 62.100 0.062 0.000 1.006 55 T CB 1.582 70.470 68.868 0.034 0.000 1.191 55 T HN -0.263 nan 8.240 nan 0.000 0.508 56 V N 1.323 121.232 119.914 -0.008 0.000 2.548 56 V HA -0.020 4.100 4.120 0.000 0.000 0.249 56 V C 2.964 178.988 176.094 -0.116 0.000 1.055 56 V CA 1.409 63.674 62.300 -0.059 0.000 1.065 56 V CB -0.878 30.920 31.823 -0.042 0.000 0.681 56 V HN 0.851 nan 8.190 nan 0.000 0.462 57 R N 0.007 120.458 120.500 -0.081 0.000 2.081 57 R HA -0.169 4.171 4.340 0.000 0.000 0.235 57 R C 2.363 178.579 176.300 -0.141 0.000 1.131 57 R CA 1.762 57.806 56.100 -0.093 0.000 0.960 57 R CB -0.173 30.096 30.300 -0.051 0.000 0.856 57 R HN 0.639 nan 8.270 nan 0.000 0.436 58 E N -0.062 120.064 120.200 -0.123 0.000 2.077 58 E HA -0.165 4.185 4.350 0.000 0.000 0.193 58 E C 1.963 178.217 176.600 -0.576 0.000 0.989 58 E CA 1.112 57.421 56.400 -0.151 0.000 0.800 58 E CB -0.096 29.649 29.700 0.075 0.000 0.746 58 E HN 0.342 nan 8.360 nan 0.000 0.452 59 A N 1.008 123.334 122.820 -0.824 0.000 1.933 59 A HA -0.135 4.185 4.320 0.000 0.000 0.218 59 A C 2.481 179.627 177.584 -0.729 0.000 1.175 59 A CA 1.120 52.299 52.037 -1.430 0.000 0.628 59 A CB -0.518 18.038 19.000 -0.741 0.000 0.814 59 A HN 0.115 nan 8.150 nan 0.000 0.444 60 V N -0.345 119.331 119.914 -0.397 0.000 2.453 60 V HA -0.169 3.951 4.120 0.000 0.000 0.247 60 V C 3.023 178.996 176.094 -0.202 0.000 1.048 60 V CA 1.660 63.816 62.300 -0.240 0.000 1.049 60 V CB -1.124 30.606 31.823 -0.156 0.000 0.672 60 V HN 0.602 nan 8.190 nan 0.000 0.457 61 A N 0.225 122.925 122.820 -0.201 0.000 1.877 61 A HA -0.146 4.174 4.320 0.000 0.000 0.216 61 A C 2.419 179.930 177.584 -0.121 0.000 1.186 61 A CA 2.225 54.185 52.037 -0.128 0.000 0.620 61 A CB -0.781 18.161 19.000 -0.097 0.000 0.822 61 A HN 0.555 nan 8.150 nan 0.000 0.443 62 A N -0.884 121.818 122.820 -0.197 0.000 1.898 62 A HA -0.041 4.279 4.320 0.000 0.000 0.216 62 A C 2.370 179.917 177.584 -0.061 0.000 1.181 62 A CA 2.541 54.517 52.037 -0.101 0.000 0.620 62 A CB -0.898 18.036 19.000 -0.110 0.000 0.819 62 A HN 0.834 nan 8.150 nan 0.000 0.442 63 T N -5.911 108.561 114.554 -0.136 0.000 2.990 63 T HA 0.419 4.769 4.350 0.000 0.000 0.250 63 T C 1.405 176.067 174.700 -0.062 0.000 1.041 63 T CA 1.131 63.193 62.100 -0.063 0.000 1.010 63 T CB 0.286 69.120 68.868 -0.057 0.000 1.003 63 T HN 1.758 nan 8.240 nan 0.000 0.499 64 G N 1.830 110.577 108.800 -0.088 0.000 2.148 64 G HA2 -0.063 3.897 3.960 0.000 0.000 0.254 64 G HA3 -0.063 3.897 3.960 0.000 0.000 0.254 64 G C 0.365 175.227 174.900 -0.064 0.000 0.981 64 G CA 0.054 45.115 45.100 -0.066 0.000 0.670 64 G HN 1.293 nan 8.290 nan 0.000 0.528 65 A N 0.167 122.938 122.820 -0.080 0.000 2.540 65 A HA 0.564 4.885 4.320 0.000 0.000 0.239 65 A C 1.565 179.110 177.584 -0.066 0.000 1.061 65 A CA 1.709 53.704 52.037 -0.070 0.000 0.758 65 A CB 0.217 19.165 19.000 -0.086 0.000 0.991 65 A HN 1.624 nan 8.150 nan 0.000 0.502 66 T N -0.972 113.551 114.554 -0.051 0.000 3.054 66 T HA 0.558 4.908 4.350 0.000 0.000 0.255 66 T C 0.389 175.059 174.700 -0.050 0.000 1.035 66 T CA 0.551 62.622 62.100 -0.049 0.000 0.941 66 T CB -0.030 68.814 68.868 -0.040 0.000 1.026 66 T HN 1.482 nan 8.240 nan 0.000 0.533 67 A N 0.540 123.330 122.820 -0.050 0.000 2.435 67 A HA 0.824 5.144 4.320 0.000 0.000 0.304 67 A C -0.555 176.998 177.584 -0.053 0.000 1.064 67 A CA -0.787 51.221 52.037 -0.049 0.000 0.727 67 A CB 2.042 21.016 19.000 -0.042 0.000 1.284 67 A HN 0.250 nan 8.150 nan 0.000 0.415 68 S N 0.225 115.892 115.700 -0.054 0.000 2.547 68 S HA 0.595 5.065 4.470 0.000 0.000 0.281 68 S C -1.496 173.067 174.600 -0.061 0.000 1.118 68 S CA -0.414 57.755 58.200 -0.051 0.000 0.947 68 S CB 1.491 64.662 63.200 -0.049 0.000 1.053 68 S HN 1.722 nan 8.310 nan 0.000 0.482 69 V N 6.605 126.489 119.914 -0.050 0.000 2.435 69 V HA 0.643 4.763 4.120 0.000 0.000 0.290 69 V C -0.867 175.141 176.094 -0.144 0.000 1.030 69 V CA -0.688 61.541 62.300 -0.118 0.000 0.881 69 V CB 1.168 32.962 31.823 -0.048 0.000 0.983 69 V HN 0.879 nan 8.190 nan 0.000 0.445 70 I N 7.298 127.710 120.570 -0.263 0.000 2.362 70 I HA 0.362 4.532 4.170 0.000 0.000 0.289 70 I C -1.050 174.877 176.117 -0.317 0.000 0.994 70 I CA -0.369 60.827 61.300 -0.174 0.000 1.158 70 I CB 1.472 39.417 38.000 -0.091 0.000 1.315 70 I HN 0.646 nan 8.210 nan 0.000 0.451 71 Y N 5.397 125.746 120.300 0.082 0.000 2.722 71 Y HA 0.327 4.877 4.550 0.000 0.000 0.314 71 Y C 0.059 176.023 175.900 0.105 0.000 1.008 71 Y CA -0.413 57.743 58.100 0.095 0.000 1.294 71 Y CB 0.651 39.192 38.460 0.135 0.000 1.231 71 Y HN 0.209 nan 8.280 nan 0.000 0.558 72 V N 2.196 122.219 119.914 0.182 0.000 2.481 72 V HA 0.325 4.445 4.120 0.000 0.000 0.286 72 V C -2.049 174.150 176.094 0.176 0.000 1.042 72 V CA -2.440 59.978 62.300 0.197 0.000 0.928 72 V CB 1.445 33.379 31.823 0.185 0.000 0.986 72 V HN 0.136 nan 8.190 nan 0.000 0.462 73 P HA 0.068 nan 4.420 nan 0.000 0.268 73 P C 0.689 177.987 177.300 -0.002 0.000 1.208 73 P CA 0.268 63.440 63.100 0.120 0.000 0.777 73 P CB 0.585 32.384 31.700 0.165 0.000 0.875 74 A N 5.182 127.964 122.820 -0.063 0.000 1.896 74 A HA -0.198 4.122 4.320 0.000 0.000 0.220 74 A C -0.375 177.070 177.584 -0.233 0.000 1.206 74 A CA 2.205 54.174 52.037 -0.114 0.000 0.647 74 A CB -2.664 16.278 19.000 -0.096 0.000 0.828 74 A HN 0.532 nan 8.150 nan 0.000 0.455 75 P HA -0.125 nan 4.420 nan 0.000 0.220 75 P C 0.395 177.228 177.300 -0.777 0.000 1.144 75 P CA 1.064 63.752 63.100 -0.688 0.000 0.800 75 P CB -0.114 30.980 31.700 -1.010 0.000 0.772 76 F N -4.116 115.841 119.950 0.011 0.000 2.688 76 F HA 0.218 4.745 4.527 0.000 0.000 0.310 76 F C 1.916 177.721 175.800 0.007 0.000 1.098 76 F CA -0.589 57.418 58.000 0.011 0.000 1.228 76 F CB -1.317 37.694 39.000 0.019 0.000 1.042 76 F HN -0.085 nan 8.300 nan 0.000 0.557 77 C N 0.602 119.936 119.300 0.057 0.000 2.432 77 C HA -0.170 4.290 4.460 0.000 0.000 0.277 77 C C 2.984 177.992 174.990 0.030 0.000 1.249 77 C CA 1.309 60.353 59.018 0.043 0.000 1.725 77 C CB -0.586 27.153 27.740 -0.003 0.000 2.028 77 C HN 0.545 nan 8.230 nan 0.000 0.477 78 K N 0.747 121.154 120.400 0.011 0.000 2.015 78 K HA -0.274 4.046 4.320 0.000 0.000 0.216 78 K C 1.649 178.266 176.600 0.028 0.000 1.052 78 K CA 2.563 58.855 56.287 0.008 0.000 0.937 78 K CB -0.517 31.983 32.500 0.000 0.000 0.719 78 K HN 0.448 nan 8.250 nan 0.000 0.446 79 D N -0.244 120.192 120.400 0.059 0.000 2.116 79 D HA -0.149 4.491 4.640 0.000 0.000 0.193 79 D C 1.801 178.135 176.300 0.056 0.000 0.998 79 D CA 1.830 55.872 54.000 0.069 0.000 0.836 79 D CB -0.127 40.743 40.800 0.117 0.000 0.951 79 D HN 0.176 nan 8.370 nan 0.000 0.449 80 S N -0.811 114.931 115.700 0.070 0.000 2.348 80 S HA -0.120 4.350 4.470 0.000 0.000 0.221 80 S C 2.137 176.749 174.600 0.020 0.000 1.033 80 S CA 0.982 59.213 58.200 0.052 0.000 1.010 80 S CB -0.296 62.944 63.200 0.068 0.000 0.891 80 S HN 0.329 nan 8.310 nan 0.000 0.442 81 I N 1.306 121.881 120.570 0.009 0.000 2.226 81 I HA -0.179 3.991 4.170 0.000 0.000 0.245 81 I C 2.056 178.166 176.117 -0.012 0.000 1.100 81 I CA 1.085 62.378 61.300 -0.011 0.000 1.374 81 I CB -0.382 37.606 38.000 -0.020 0.000 1.057 81 I HN 0.225 nan 8.210 nan 0.000 0.413 82 L N 0.352 121.573 121.223 -0.004 0.000 2.093 82 L HA -0.211 4.129 4.340 0.000 0.000 0.208 82 L C 2.628 179.495 176.870 -0.005 0.000 1.085 82 L CA 1.401 56.237 54.840 -0.006 0.000 0.755 82 L CB -0.569 41.490 42.059 0.000 0.000 0.904 82 L HN 0.347 nan 8.230 nan 0.000 0.435 83 E N 0.597 120.798 120.200 0.002 0.000 2.077 83 E HA -0.237 4.113 4.350 0.000 0.000 0.193 83 E C 2.219 178.811 176.600 -0.013 0.000 0.989 83 E CA 1.215 57.614 56.400 -0.001 0.000 0.800 83 E CB 0.018 29.723 29.700 0.008 0.000 0.746 83 E HN 0.426 nan 8.360 nan 0.000 0.452 84 A N 1.291 124.101 122.820 -0.016 0.000 1.877 84 A HA -0.159 4.161 4.320 0.000 0.000 0.216 84 A C 2.208 179.772 177.584 -0.033 0.000 1.186 84 A CA 1.450 53.470 52.037 -0.028 0.000 0.620 84 A CB -0.696 18.285 19.000 -0.031 0.000 0.822 84 A HN 0.368 nan 8.150 nan 0.000 0.443 85 I N -0.242 120.310 120.570 -0.029 0.000 2.208 85 I HA -0.276 3.894 4.170 0.000 0.000 0.245 85 I C 2.225 178.324 176.117 -0.029 0.000 1.097 85 I CA 2.066 63.347 61.300 -0.031 0.000 1.363 85 I CB -0.440 37.543 38.000 -0.028 0.000 1.051 85 I HN 0.431 nan 8.210 nan 0.000 0.413 86 D N 0.833 121.218 120.400 -0.025 0.000 2.264 86 D HA -0.093 4.547 4.640 0.000 0.000 0.208 86 D C 1.865 178.148 176.300 -0.029 0.000 0.966 86 D CA 0.986 54.972 54.000 -0.023 0.000 0.864 86 D CB 0.172 40.961 40.800 -0.017 0.000 0.933 86 D HN 0.309 nan 8.370 nan 0.000 0.499 87 A N -1.003 121.796 122.820 -0.035 0.000 2.275 87 A HA 0.514 4.835 4.320 0.000 0.000 0.212 87 A C 1.824 179.378 177.584 -0.050 0.000 1.201 87 A CA 0.693 52.703 52.037 -0.045 0.000 0.843 87 A CB -0.300 18.667 19.000 -0.054 0.000 0.873 87 A HN 0.401 nan 8.150 nan 0.000 0.492 88 G N -0.832 107.942 108.800 -0.044 0.000 2.176 88 G HA2 -0.183 3.777 3.960 0.000 0.000 0.232 88 G HA3 -0.183 3.777 3.960 0.000 0.000 0.232 88 G C 0.121 174.993 174.900 -0.048 0.000 0.986 88 G CA 0.001 45.075 45.100 -0.044 0.000 0.643 88 G HN 0.296 nan 8.290 nan 0.000 0.522 89 I N 0.941 121.480 120.570 -0.052 0.000 2.752 89 I HA 0.082 4.252 4.170 0.000 0.000 0.289 89 I C 1.383 177.470 176.117 -0.049 0.000 1.197 89 I CA 0.644 61.912 61.300 -0.053 0.000 1.432 89 I CB 1.077 39.044 38.000 -0.054 0.000 1.359 89 I HN 0.008 nan 8.210 nan 0.000 0.571 90 K N 4.837 125.208 120.400 -0.048 0.000 2.361 90 K HA 0.193 4.513 4.320 0.000 0.000 0.194 90 K C -0.193 176.376 176.600 -0.052 0.000 1.032 90 K CA 0.134 56.393 56.287 -0.047 0.000 1.048 90 K CB 0.264 32.739 32.500 -0.043 0.000 0.842 90 K HN 0.404 nan 8.250 nan 0.000 0.526 91 L N 0.835 122.026 121.223 -0.054 0.000 2.476 91 L HA 0.472 4.812 4.340 0.000 0.000 0.269 91 L C -1.517 175.315 176.870 -0.063 0.000 0.965 91 L CA -0.450 54.354 54.840 -0.060 0.000 0.845 91 L CB 1.482 43.507 42.059 -0.058 0.000 1.259 91 L HN -0.092 nan 8.230 nan 0.000 0.403 92 I N 5.917 126.446 120.570 -0.069 0.000 2.436 92 I HA 0.425 4.595 4.170 0.000 0.000 0.289 92 I C -0.962 175.101 176.117 -0.089 0.000 1.010 92 I CA -0.617 60.639 61.300 -0.074 0.000 1.098 92 I CB 1.922 39.882 38.000 -0.068 0.000 1.266 92 I HN 0.432 nan 8.210 nan 0.000 0.434 93 I N 5.349 125.856 120.570 -0.104 0.000 2.354 93 I HA 0.262 4.432 4.170 0.000 0.000 0.286 93 I C -0.020 175.996 176.117 -0.168 0.000 1.007 93 I CA 0.036 61.261 61.300 -0.125 0.000 1.167 93 I CB 1.701 39.628 38.000 -0.122 0.000 1.320 93 I HN 0.442 nan 8.210 nan 0.000 0.458 94 T N 7.023 121.484 114.554 -0.155 0.000 2.770 94 T HA 0.371 4.721 4.350 0.000 0.000 0.297 94 T C 1.429 176.021 174.700 -0.180 0.000 0.997 94 T CA -0.292 61.706 62.100 -0.170 0.000 0.949 94 T CB 1.059 69.859 68.868 -0.113 0.000 0.941 94 T HN 0.236 nan 8.240 nan 0.000 0.457 95 I N 1.670 122.080 120.570 -0.266 0.000 2.584 95 I HA -0.006 4.164 4.170 0.000 0.000 0.255 95 I C 1.494 177.555 176.117 -0.093 0.000 1.145 95 I CA 0.551 61.727 61.300 -0.206 0.000 1.462 95 I CB -1.289 36.503 38.000 -0.346 0.000 1.102 95 I HN 0.509 nan 8.210 nan 0.000 0.433 96 T N 3.449 117.956 114.554 -0.078 0.000 2.903 96 T HA -0.082 4.268 4.350 0.000 0.000 0.299 96 T C 0.515 175.200 174.700 -0.024 0.000 1.041 96 T CA 0.429 62.517 62.100 -0.020 0.000 1.138 96 T CB 0.791 69.651 68.868 -0.013 0.000 1.040 96 T HN 0.173 nan 8.240 nan 0.000 0.524 97 E N 0.942 121.138 120.200 -0.008 0.000 2.195 97 E HA 0.484 4.834 4.350 0.000 0.000 0.271 97 E C 0.736 177.324 176.600 -0.020 0.000 0.923 97 E CA -0.075 56.316 56.400 -0.015 0.000 0.790 97 E CB 1.395 31.093 29.700 -0.003 0.000 1.155 97 E HN 0.876 nan 8.360 nan 0.000 0.402 98 G N 3.916 112.699 108.800 -0.028 0.000 2.144 98 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 98 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 98 G C 0.268 175.140 174.900 -0.047 0.000 0.988 98 G CA 0.069 45.148 45.100 -0.035 0.000 0.659 98 G HN 0.478 nan 8.290 nan 0.000 0.522 99 I N 1.916 122.458 120.570 -0.047 0.000 2.556 99 I HA 0.215 4.386 4.170 0.000 0.000 0.284 99 I C -1.494 174.594 176.117 -0.049 0.000 1.114 99 I CA -1.815 59.453 61.300 -0.053 0.000 1.418 99 I CB 0.785 38.756 38.000 -0.049 0.000 1.394 99 I HN -0.106 nan 8.210 nan 0.000 0.552 100 P HA -0.017 nan 4.420 nan 0.000 0.264 100 P C 0.693 177.970 177.300 -0.038 0.000 1.183 100 P CA 0.246 63.320 63.100 -0.043 0.000 0.763 100 P CB 0.500 32.173 31.700 -0.045 0.000 0.807 101 T N 2.440 116.974 114.554 -0.033 0.000 2.720 101 T HA -0.155 4.195 4.350 0.000 0.000 0.268 101 T C 1.671 176.353 174.700 -0.029 0.000 1.037 101 T CA 1.278 63.359 62.100 -0.031 0.000 1.144 101 T CB -0.554 68.298 68.868 -0.027 0.000 0.864 101 T HN 0.346 nan 8.240 nan 0.000 0.444 102 L N 0.706 121.913 121.223 -0.027 0.000 2.191 102 L HA -0.111 4.229 4.340 0.000 0.000 0.212 102 L C 2.256 179.112 176.870 -0.025 0.000 1.103 102 L CA 0.996 55.821 54.840 -0.024 0.000 0.769 102 L CB -0.530 41.517 42.059 -0.021 0.000 0.908 102 L HN 0.179 nan 8.230 nan 0.000 0.438 103 D N -0.564 119.818 120.400 -0.029 0.000 2.123 103 D HA -0.126 4.514 4.640 0.000 0.000 0.200 103 D C 2.232 178.515 176.300 -0.029 0.000 0.976 103 D CA 0.975 54.959 54.000 -0.028 0.000 0.831 103 D CB 0.024 40.804 40.800 -0.033 0.000 0.974 103 D HN 0.096 nan 8.370 nan 0.000 0.469 104 M N 0.289 119.869 119.600 -0.034 0.000 2.394 104 M HA 0.011 4.491 4.480 0.000 0.000 0.264 104 M C 2.096 178.374 176.300 -0.036 0.000 1.073 104 M CA 0.499 55.776 55.300 -0.038 0.000 1.111 104 M CB -0.603 31.971 32.600 -0.043 0.000 1.401 104 M HN 0.093 nan 8.290 nan 0.000 0.448 105 L N -0.452 120.752 121.223 -0.031 0.000 2.027 105 L HA -0.200 4.140 4.340 0.000 0.000 0.206 105 L C 2.129 178.983 176.870 -0.027 0.000 1.074 105 L CA 1.363 56.186 54.840 -0.028 0.000 0.745 105 L CB -0.353 41.692 42.059 -0.024 0.000 0.898 105 L HN 0.216 nan 8.230 nan 0.000 0.433 106 T N -0.838 113.702 114.554 -0.024 0.000 2.708 106 T HA -0.174 4.176 4.350 0.000 0.000 0.266 106 T C 1.897 176.583 174.700 -0.024 0.000 1.037 106 T CA 1.517 63.604 62.100 -0.021 0.000 1.146 106 T CB -0.266 68.591 68.868 -0.018 0.000 0.865 106 T HN 0.150 nan 8.240 nan 0.000 0.435 107 V N 1.747 121.645 119.914 -0.027 0.000 2.332 107 V HA -0.191 3.929 4.120 0.000 0.000 0.248 107 V C 2.539 178.612 176.094 -0.035 0.000 1.055 107 V CA 1.761 64.043 62.300 -0.030 0.000 1.038 107 V CB -0.505 31.298 31.823 -0.032 0.000 0.651 107 V HN 0.335 nan 8.190 nan 0.000 0.450 108 K N 0.309 120.686 120.400 -0.038 0.000 2.097 108 K HA -0.114 4.206 4.320 0.000 0.000 0.206 108 K C 1.835 178.412 176.600 -0.038 0.000 1.049 108 K CA 1.720 57.982 56.287 -0.043 0.000 0.933 108 K CB -0.766 31.707 32.500 -0.045 0.000 0.717 108 K HN 0.283 nan 8.250 nan 0.000 0.442 109 V N 0.925 120.820 119.914 -0.032 0.000 2.343 109 V HA -0.212 3.908 4.120 0.000 0.000 0.247 109 V C 2.353 178.431 176.094 -0.028 0.000 1.051 109 V CA 2.052 64.335 62.300 -0.028 0.000 1.036 109 V CB -0.497 31.312 31.823 -0.023 0.000 0.654 109 V HN 0.349 nan 8.190 nan 0.000 0.451 110 K N 0.414 120.798 120.400 -0.027 0.000 2.002 110 K HA -0.123 4.197 4.320 0.000 0.000 0.209 110 K C 1.952 178.534 176.600 -0.031 0.000 1.048 110 K CA 1.660 57.931 56.287 -0.026 0.000 0.930 110 K CB -0.688 31.798 32.500 -0.024 0.000 0.714 110 K HN 0.353 nan 8.250 nan 0.000 0.438 111 L N 0.831 122.033 121.223 -0.036 0.000 2.021 111 L HA -0.295 4.045 4.340 0.000 0.000 0.215 111 L C 1.945 178.789 176.870 -0.042 0.000 1.074 111 L CA 1.760 56.575 54.840 -0.042 0.000 0.760 111 L CB -0.584 41.445 42.059 -0.050 0.000 0.889 111 L HN 0.305 nan 8.230 nan 0.000 0.433 112 D N -0.488 119.887 120.400 -0.042 0.000 2.117 112 D HA -0.176 4.464 4.640 0.000 0.000 0.198 112 D C 2.166 178.445 176.300 -0.035 0.000 0.982 112 D CA 1.115 55.091 54.000 -0.041 0.000 0.828 112 D CB -0.046 40.730 40.800 -0.040 0.000 0.967 112 D HN 0.356 nan 8.370 nan 0.000 0.464 113 E N 0.226 120.408 120.200 -0.030 0.000 2.107 113 E HA 0.002 4.352 4.350 0.000 0.000 0.191 113 E C 1.837 178.422 176.600 -0.027 0.000 0.982 113 E CA 0.901 57.285 56.400 -0.026 0.000 0.809 113 E CB 0.002 29.689 29.700 -0.023 0.000 0.756 113 E HN 0.171 nan 8.360 nan 0.000 0.459 114 A N -0.036 122.767 122.820 -0.029 0.000 2.235 114 A HA 0.214 4.534 4.320 0.000 0.000 0.208 114 A C 1.588 179.153 177.584 -0.032 0.000 1.172 114 A CA 0.758 52.777 52.037 -0.029 0.000 0.786 114 A CB -0.555 18.427 19.000 -0.029 0.000 0.804 114 A HN 0.316 nan 8.150 nan 0.000 0.479 115 G N -0.987 107.792 108.800 -0.035 0.000 2.273 115 G HA2 -0.167 3.793 3.960 0.000 0.000 0.280 115 G HA3 -0.167 3.793 3.960 0.000 0.000 0.280 115 G C 0.011 174.885 174.900 -0.043 0.000 1.047 115 G CA 0.358 45.435 45.100 -0.038 0.000 0.869 115 G HN 0.789 nan 8.290 nan 0.000 0.502 116 V N -0.120 119.767 119.914 -0.045 0.000 2.483 116 V HA 0.643 4.763 4.120 0.000 0.000 0.295 116 V C 0.709 176.769 176.094 -0.057 0.000 1.035 116 V CA -0.804 61.466 62.300 -0.049 0.000 0.896 116 V CB 1.769 33.564 31.823 -0.046 0.000 0.986 116 V HN 0.580 nan 8.190 nan 0.000 0.447 117 R N 4.506 124.968 120.500 -0.062 0.000 2.312 117 R HA 0.674 5.014 4.340 0.000 0.000 0.311 117 R C -0.697 175.557 176.300 -0.077 0.000 1.004 117 R CA -0.259 55.797 56.100 -0.073 0.000 0.902 117 R CB 0.971 31.224 30.300 -0.079 0.000 1.073 117 R HN 0.786 nan 8.270 nan 0.000 0.457 118 M N 6.214 125.764 119.600 -0.083 0.000 2.259 118 M HA 0.408 4.888 4.480 0.000 0.000 0.304 118 M C -1.453 174.787 176.300 -0.100 0.000 1.019 118 M CA -0.899 54.350 55.300 -0.086 0.000 0.922 118 M CB 1.346 33.899 32.600 -0.078 0.000 1.600 118 M HN 0.545 nan 8.290 nan 0.000 0.433 119 I N 4.880 125.388 120.570 -0.103 0.000 2.312 119 I HA 0.749 4.919 4.170 0.000 0.000 0.290 119 I C 0.686 176.737 176.117 -0.109 0.000 1.008 119 I CA 0.126 61.359 61.300 -0.111 0.000 1.226 119 I CB -0.069 37.868 38.000 -0.104 0.000 1.371 119 I HN 0.960 nan 8.210 nan 0.000 0.468 120 G N 8.907 117.639 108.800 -0.113 0.000 2.298 120 G HA2 -0.000 3.960 3.960 0.000 0.000 0.309 120 G HA3 -0.000 3.960 3.960 0.000 0.000 0.309 120 G C -3.263 171.579 174.900 -0.097 0.000 1.279 120 G CA -0.776 44.261 45.100 -0.105 0.000 1.042 120 G HN 0.373 nan 8.290 nan 0.000 0.480 121 P HA 0.273 nan 4.420 nan 0.000 0.312 121 P C 0.351 177.606 177.300 -0.075 0.000 1.308 121 P CA 0.391 63.442 63.100 -0.081 0.000 0.743 121 P CB 0.351 32.011 31.700 -0.068 0.000 1.364 122 N N -2.826 115.835 118.700 -0.064 0.000 2.727 122 N HA -0.188 4.552 4.740 0.000 0.000 0.249 122 N C -1.080 174.396 175.510 -0.057 0.000 1.048 122 N CA 0.908 53.928 53.050 -0.051 0.000 0.714 122 N CB -1.659 36.801 38.487 -0.046 0.000 0.959 122 N HN 0.632 nan 8.380 nan 0.000 0.544 123 A N -0.278 122.502 122.820 -0.067 0.000 2.350 123 A HA 0.798 5.118 4.320 0.000 0.000 0.318 123 A C -1.512 176.045 177.584 -0.045 0.000 1.132 123 A CA -0.805 51.194 52.037 -0.064 0.000 0.811 123 A CB 1.473 20.424 19.000 -0.081 0.000 1.313 123 A HN 0.125 nan 8.150 nan 0.000 0.454 124 P HA 0.229 nan 4.420 nan 0.000 0.230 124 P C 0.811 178.123 177.300 0.020 0.000 1.168 124 P CA 1.465 64.587 63.100 0.037 0.000 0.793 124 P CB 0.582 32.346 31.700 0.106 0.000 0.851 125 G N -1.147 107.645 108.800 -0.013 0.000 2.306 125 G HA2 0.053 4.013 3.960 0.000 0.000 0.262 125 G HA3 0.053 4.013 3.960 0.000 0.000 0.262 125 G C -1.707 173.179 174.900 -0.023 0.000 1.263 125 G CA -0.388 44.691 45.100 -0.035 0.000 1.088 125 G HN 0.067 nan 8.290 nan 0.000 0.489 126 V N 0.507 120.397 119.914 -0.039 0.000 2.841 126 V HA 0.828 4.948 4.120 0.000 0.000 0.310 126 V C -0.351 175.696 176.094 -0.078 0.000 1.090 126 V CA -0.430 61.847 62.300 -0.037 0.000 0.930 126 V CB 1.893 33.691 31.823 -0.041 0.000 1.014 126 V HN 1.177 nan 8.190 nan 0.000 0.425 127 I N 2.035 122.552 120.570 -0.088 0.000 2.644 127 I HA 0.522 4.692 4.170 0.000 0.000 0.291 127 I C -0.809 175.262 176.117 -0.077 0.000 1.180 127 I CA 0.085 61.279 61.300 -0.177 0.000 1.040 127 I CB 2.444 40.184 38.000 -0.434 0.000 1.255 127 I HN 0.659 nan 8.210 nan 0.000 0.422 128 T N 8.275 122.815 114.554 -0.023 0.000 2.947 128 T HA 0.380 4.730 4.350 0.000 0.000 0.337 128 T C -2.577 172.180 174.700 0.095 0.000 1.139 128 T CA -1.083 61.050 62.100 0.054 0.000 0.992 128 T CB 0.821 69.729 68.868 0.067 0.000 1.043 128 T HN 0.337 nan 8.240 nan 0.000 0.498 129 P HA 0.087 nan 4.420 nan 0.000 0.259 129 P C 1.148 178.566 177.300 0.197 0.000 1.163 129 P CA 1.248 64.468 63.100 0.201 0.000 0.760 129 P CB 0.242 32.062 31.700 0.200 0.000 0.762 130 G N 2.834 111.774 108.800 0.233 0.000 2.234 130 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 130 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 130 G C 0.850 175.792 174.900 0.071 0.000 0.987 130 G CA 0.389 45.526 45.100 0.062 0.000 0.625 130 G HN 0.558 nan 8.290 nan 0.000 0.532 131 E N -1.805 118.495 120.200 0.166 0.000 2.378 131 E HA 0.363 4.714 4.350 0.000 0.000 0.200 131 E C 0.388 177.094 176.600 0.177 0.000 0.882 131 E CA 0.638 57.112 56.400 0.124 0.000 1.061 131 E CB 1.143 30.896 29.700 0.088 0.000 1.049 131 E HN 0.419 nan 8.360 nan 0.000 0.494 132 C N 1.301 120.724 119.300 0.205 0.000 2.891 132 C HA 0.465 4.925 4.460 0.000 0.000 0.342 132 C C -1.752 173.239 174.990 0.002 0.000 1.126 132 C CA -0.658 58.444 59.018 0.139 0.000 1.322 132 C CB 1.173 28.950 27.740 0.062 0.000 1.763 132 C HN 0.204 nan 8.230 nan 0.000 0.491 133 K N 5.782 126.130 120.400 -0.086 0.000 2.545 133 K HA 0.734 5.054 4.320 0.000 0.000 0.252 133 K C -1.633 174.892 176.600 -0.125 0.000 0.948 133 K CA -0.401 55.706 56.287 -0.299 0.000 0.827 133 K CB 0.831 32.843 32.500 -0.813 0.000 1.128 133 K HN 0.760 nan 8.250 nan 0.000 0.429 134 I N 3.958 124.475 120.570 -0.089 0.000 2.439 134 I HA 0.583 4.753 4.170 0.000 0.000 0.285 134 I C 0.187 176.295 176.117 -0.014 0.000 1.021 134 I CA -0.458 60.830 61.300 -0.020 0.000 1.091 134 I CB 1.823 39.807 38.000 -0.026 0.000 1.242 134 I HN 0.970 nan 8.210 nan 0.000 0.439 135 G N 5.320 114.158 108.800 0.063 0.000 2.315 135 G HA2 -0.020 3.940 3.960 0.000 0.000 0.296 135 G HA3 -0.020 3.940 3.960 0.000 0.000 0.296 135 G C -0.177 174.786 174.900 0.105 0.000 1.289 135 G CA -0.337 44.798 45.100 0.058 0.000 0.996 135 G HN 0.773 nan 8.290 nan 0.000 0.487 136 I N -1.308 119.283 120.570 0.036 0.000 3.956 136 I HA 0.326 4.496 4.170 0.000 0.000 0.333 136 I C 0.907 177.143 176.117 0.197 0.000 1.302 136 I CA -0.132 61.180 61.300 0.020 0.000 1.122 136 I CB 0.313 38.190 38.000 -0.205 0.000 1.013 136 I HN 0.554 nan 8.210 nan 0.000 0.405 137 Q N 3.638 123.524 119.800 0.144 0.000 2.392 137 Q HA 0.283 4.623 4.340 0.000 0.000 0.262 137 Q C -2.440 173.542 176.000 -0.031 0.000 1.003 137 Q CA -1.835 54.006 55.803 0.064 0.000 0.888 137 Q CB -0.267 28.536 28.738 0.108 0.000 1.260 137 Q HN 0.176 nan 8.270 nan 0.000 0.435 138 P HA 0.083 nan 4.420 nan 0.000 0.279 138 P C 0.596 177.896 177.300 -0.001 0.000 1.318 138 P CA 0.044 63.114 63.100 -0.050 0.000 0.819 138 P CB 0.411 32.018 31.700 -0.155 0.000 0.927 139 G N 3.289 112.153 108.800 0.106 0.000 2.479 139 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 139 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 139 G C 1.140 176.253 174.900 0.356 0.000 1.115 139 G CA 0.822 46.043 45.100 0.203 0.000 0.757 139 G HN 0.694 nan 8.290 nan 0.000 0.560 140 H N -0.068 119.125 119.070 0.205 0.000 2.546 140 H HA 0.169 4.725 4.556 0.000 0.000 0.277 140 H C 2.081 177.456 175.328 0.079 0.000 1.004 140 H CA 0.869 57.001 56.048 0.139 0.000 1.231 140 H CB -0.322 29.490 29.762 0.083 0.000 1.382 140 H HN 0.486 nan 8.280 nan 0.000 0.580 141 I N -2.128 118.161 120.570 -0.469 0.000 3.728 141 I HA 0.226 4.396 4.170 0.000 0.000 0.307 141 I C -0.198 175.749 176.117 -0.284 0.000 1.276 141 I CA -0.393 60.671 61.300 -0.393 0.000 1.285 141 I CB -0.253 37.431 38.000 -0.528 0.000 1.038 141 I HN 0.080 nan 8.210 nan 0.000 0.445 142 H N 2.398 121.442 119.070 -0.043 0.000 2.505 142 H HA 0.588 5.144 4.556 0.000 0.000 0.355 142 H C -0.397 174.969 175.328 0.064 0.000 1.179 142 H CA -0.333 55.732 56.048 0.028 0.000 1.343 142 H CB 1.033 30.828 29.762 0.055 0.000 1.501 142 H HN 0.086 nan 8.280 nan 0.000 0.569 143 K N 1.622 122.134 120.400 0.186 0.000 2.581 143 K HA 0.353 4.673 4.320 0.000 0.000 0.249 143 K C -3.188 173.495 176.600 0.137 0.000 0.966 143 K CA -1.976 54.390 56.287 0.132 0.000 0.811 143 K CB 1.572 34.123 32.500 0.085 0.000 1.223 143 K HN 0.255 nan 8.250 nan 0.000 0.438 144 P HA 0.102 nan 4.420 nan 0.000 0.261 144 P C -0.489 176.871 177.300 0.100 0.000 1.183 144 P CA 0.287 63.452 63.100 0.108 0.000 0.761 144 P CB 1.066 32.816 31.700 0.083 0.000 0.785 145 G N 2.668 111.530 108.800 0.102 0.000 2.664 145 G HA2 0.335 4.295 3.960 0.000 0.000 0.303 145 G HA3 0.335 4.295 3.960 0.000 0.000 0.303 145 G C -0.448 174.501 174.900 0.081 0.000 1.243 145 G CA -0.694 44.467 45.100 0.101 0.000 0.826 145 G HN 0.400 nan 8.290 nan 0.000 0.498 146 K N -0.930 119.515 120.400 0.075 0.000 2.358 146 K HA 0.494 4.815 4.320 0.000 0.000 0.200 146 K C -0.198 176.377 176.600 -0.042 0.000 1.030 146 K CA -0.017 56.284 56.287 0.024 0.000 1.097 146 K CB 1.082 33.595 32.500 0.021 0.000 0.862 146 K HN 0.155 nan 8.250 nan 0.000 0.534 147 V N 1.869 121.761 119.914 -0.036 0.000 2.394 147 V HA 0.458 4.578 4.120 0.000 0.000 0.282 147 V C 0.331 176.303 176.094 -0.203 0.000 1.031 147 V CA -0.870 61.353 62.300 -0.128 0.000 0.881 147 V CB 1.384 33.164 31.823 -0.072 0.000 0.982 147 V HN 0.350 nan 8.190 nan 0.000 0.451 148 G N 4.975 113.477 108.800 -0.496 0.000 2.348 148 G HA2 0.730 4.690 3.960 0.000 0.000 0.312 148 G HA3 0.730 4.690 3.960 0.000 0.000 0.312 148 G C -0.778 173.732 174.900 -0.651 0.000 1.126 148 G CA -0.483 44.047 45.100 -0.951 0.000 0.865 148 G HN 0.618 nan 8.290 nan 0.000 0.474 149 I N 1.340 121.829 120.570 -0.136 0.000 2.509 149 I HA 0.440 4.610 4.170 0.000 0.000 0.293 149 I C -0.605 175.702 176.117 0.315 0.000 1.020 149 I CA -1.126 60.227 61.300 0.088 0.000 1.088 149 I CB 2.332 40.400 38.000 0.114 0.000 1.267 149 I HN 0.171 nan 8.210 nan 0.000 0.430 150 V N 2.759 122.869 119.914 0.327 0.000 2.656 150 V HA 0.754 4.874 4.120 0.000 0.000 0.307 150 V C -0.351 175.920 176.094 0.294 0.000 1.051 150 V CA -0.531 61.959 62.300 0.317 0.000 0.893 150 V CB 1.597 33.663 31.823 0.406 0.000 0.999 150 V HN 0.824 nan 8.190 nan 0.000 0.426 151 S N 2.515 118.309 115.700 0.157 0.000 2.550 151 S HA 0.549 5.019 4.470 0.000 0.000 0.270 151 S C 0.109 174.710 174.600 0.001 0.000 1.145 151 S CA -0.747 57.547 58.200 0.158 0.000 0.852 151 S CB 2.303 65.573 63.200 0.118 0.000 1.119 151 S HN 0.750 nan 8.310 nan 0.000 0.465 152 R N 0.930 121.453 120.500 0.038 0.000 2.300 152 R HA 0.245 4.585 4.340 0.000 0.000 0.199 152 R C 0.231 176.513 176.300 -0.030 0.000 0.920 152 R CA 0.157 56.229 56.100 -0.046 0.000 1.046 152 R CB 0.506 30.811 30.300 0.007 0.000 0.984 152 R HN 0.430 nan 8.270 nan 0.000 0.493 153 S N -1.162 114.530 115.700 -0.013 0.000 2.513 153 S HA 0.457 4.927 4.470 0.000 0.000 0.299 153 S C 0.871 175.399 174.600 -0.120 0.000 1.087 153 S CA -0.739 57.431 58.200 -0.050 0.000 1.012 153 S CB 1.822 65.009 63.200 -0.021 0.000 1.044 153 S HN 0.198 nan 8.310 nan 0.000 0.485 154 G N 2.152 110.840 108.800 -0.187 0.000 2.547 154 G HA2 -0.123 3.837 3.960 0.000 0.000 0.214 154 G HA3 -0.123 3.837 3.960 0.000 0.000 0.214 154 G C 1.483 175.886 174.900 -0.828 0.000 1.254 154 G CA 1.392 46.261 45.100 -0.386 0.000 0.817 154 G HN 0.943 nan 8.290 nan 0.000 0.551 155 T N 0.573 114.756 114.554 -0.618 0.000 2.699 155 T HA -0.119 4.231 4.350 0.000 0.000 0.268 155 T C 2.430 176.956 174.700 -0.290 0.000 1.036 155 T CA 1.367 63.158 62.100 -0.514 0.000 1.147 155 T CB -0.476 68.298 68.868 -0.156 0.000 0.862 155 T HN 0.117 nan 8.240 nan 0.000 0.446 156 L N 0.834 121.961 121.223 -0.160 0.000 2.131 156 L HA -0.097 4.243 4.340 0.000 0.000 0.210 156 L C 3.069 179.922 176.870 -0.028 0.000 1.092 156 L CA 1.496 56.311 54.840 -0.041 0.000 0.759 156 L CB -1.005 41.082 42.059 0.046 0.000 0.903 156 L HN 0.381 nan 8.230 nan 0.000 0.435 157 T N -1.383 113.117 114.554 -0.090 0.000 2.821 157 T HA -0.166 4.184 4.350 0.000 0.000 0.267 157 T C 1.689 176.498 174.700 0.181 0.000 1.046 157 T CA 1.039 63.163 62.100 0.041 0.000 1.139 157 T CB -0.200 68.703 68.868 0.057 0.000 0.871 157 T HN 0.200 nan 8.240 nan 0.000 0.454 158 Y N 1.976 122.288 120.300 0.021 0.000 2.224 158 Y HA -0.010 4.540 4.550 0.000 0.000 0.289 158 Y C 2.519 178.391 175.900 -0.046 0.000 1.146 158 Y CA -0.121 57.963 58.100 -0.028 0.000 1.182 158 Y CB -0.876 37.577 38.460 -0.012 0.000 0.983 158 Y HN 0.260 nan 8.280 nan 0.000 0.524 159 E N -0.023 120.254 120.200 0.128 0.000 2.085 159 E HA -0.182 4.168 4.350 0.000 0.000 0.194 159 E C 2.430 179.044 176.600 0.023 0.000 0.994 159 E CA 1.258 57.687 56.400 0.048 0.000 0.801 159 E CB -0.399 29.301 29.700 0.000 0.000 0.743 159 E HN 0.404 nan 8.360 nan 0.000 0.453 160 A N 0.976 123.814 122.820 0.030 0.000 1.968 160 A HA -0.075 4.245 4.320 0.000 0.000 0.217 160 A C 2.572 180.173 177.584 0.028 0.000 1.169 160 A CA 0.892 52.941 52.037 0.020 0.000 0.638 160 A CB -0.424 18.599 19.000 0.038 0.000 0.812 160 A HN 0.099 nan 8.150 nan 0.000 0.446 161 V N 0.345 120.279 119.914 0.034 0.000 2.270 161 V HA -0.259 3.861 4.120 0.000 0.000 0.245 161 V C 2.540 178.598 176.094 -0.060 0.000 1.043 161 V CA 2.293 64.572 62.300 -0.035 0.000 1.014 161 V CB -0.595 31.118 31.823 -0.184 0.000 0.645 161 V HN 0.650 nan 8.190 nan 0.000 0.447 162 K N -0.246 120.120 120.400 -0.056 0.000 2.034 162 K HA -0.313 4.007 4.320 0.000 0.000 0.214 162 K C 2.267 178.878 176.600 0.019 0.000 1.051 162 K CA 2.346 58.612 56.287 -0.035 0.000 0.931 162 K CB -0.208 32.286 32.500 -0.010 0.000 0.715 162 K HN 0.508 nan 8.250 nan 0.000 0.446 163 Q N -0.461 119.358 119.800 0.031 0.000 2.061 163 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 163 Q C 2.015 178.067 176.000 0.087 0.000 0.984 163 Q CA 2.571 58.411 55.803 0.062 0.000 0.846 163 Q CB -0.192 28.530 28.738 -0.027 0.000 0.902 163 Q HN 0.592 nan 8.270 nan 0.000 0.421 164 T N -3.061 111.535 114.554 0.069 0.000 3.007 164 T HA -0.051 4.299 4.350 0.000 0.000 0.270 164 T C 1.753 176.523 174.700 0.116 0.000 1.107 164 T CA 1.400 63.590 62.100 0.151 0.000 1.118 164 T CB -0.187 68.777 68.868 0.160 0.000 0.889 164 T HN 0.089 nan 8.240 nan 0.000 0.506 165 T N 1.804 116.396 114.554 0.063 0.000 2.937 165 T HA 0.010 4.360 4.350 0.000 0.000 0.260 165 T C 1.307 176.016 174.700 0.014 0.000 1.051 165 T CA 0.856 62.977 62.100 0.034 0.000 1.141 165 T CB -0.298 68.572 68.868 0.003 0.000 0.879 165 T HN 0.365 nan 8.240 nan 0.000 0.459 166 D N 0.184 120.613 120.400 0.047 0.000 2.363 166 D HA 0.034 4.674 4.640 0.000 0.000 0.226 166 D C 0.395 176.665 176.300 -0.049 0.000 1.020 166 D CA 0.576 54.588 54.000 0.019 0.000 0.892 166 D CB 0.020 40.858 40.800 0.063 0.000 0.900 166 D HN 0.431 nan 8.370 nan 0.000 0.531 167 Y N -0.588 119.533 120.300 -0.299 0.000 2.500 167 Y HA 0.296 4.846 4.550 0.000 0.000 0.246 167 Y C 1.794 177.267 175.900 -0.712 0.000 1.146 167 Y CA -0.087 57.670 58.100 -0.571 0.000 1.230 167 Y CB 0.812 38.751 38.460 -0.869 0.000 1.214 167 Y HN 0.005 nan 8.280 nan 0.000 0.526 168 G N -0.229 108.415 108.800 -0.260 0.000 2.168 168 G HA2 -0.364 3.596 3.960 0.000 0.000 0.263 168 G HA3 -0.364 3.596 3.960 0.000 0.000 0.263 168 G C 0.831 175.697 174.900 -0.056 0.000 0.977 168 G CA 0.775 45.782 45.100 -0.155 0.000 0.659 168 G HN 0.309 nan 8.290 nan 0.000 0.533 169 F N 1.076 121.081 119.950 0.093 0.000 2.259 169 F HA 0.360 4.887 4.527 0.000 0.000 0.298 169 F C 2.223 178.049 175.800 0.044 0.000 1.088 169 F CA 1.378 59.414 58.000 0.059 0.000 1.358 169 F CB -0.884 38.142 39.000 0.043 0.000 1.040 169 F HN 1.057 nan 8.300 nan 0.000 0.505 170 G N 0.194 109.127 108.800 0.221 0.000 2.855 170 G HA2 -0.169 3.791 3.960 0.000 0.000 0.352 170 G HA3 -0.169 3.791 3.960 0.000 0.000 0.352 170 G C -0.845 174.143 174.900 0.146 0.000 1.415 170 G CA -0.760 44.432 45.100 0.153 0.000 0.871 170 G HN 0.334 nan 8.290 nan 0.000 0.543 171 Q N -0.647 119.233 119.800 0.133 0.000 2.353 171 Q HA 0.672 5.012 4.340 0.000 0.000 0.268 171 Q C 1.136 177.199 176.000 0.105 0.000 1.045 171 Q CA -0.150 55.723 55.803 0.116 0.000 0.811 171 Q CB 2.008 30.850 28.738 0.174 0.000 1.305 171 Q HN 0.945 nan 8.270 nan 0.000 0.447 172 S N 0.509 116.251 115.700 0.070 0.000 2.325 172 S HA 0.139 4.609 4.470 0.000 0.000 0.214 172 S C 0.493 175.180 174.600 0.145 0.000 1.031 172 S CA 0.590 58.848 58.200 0.098 0.000 0.972 172 S CB 0.174 63.425 63.200 0.085 0.000 0.908 172 S HN 0.537 nan 8.310 nan 0.000 0.453 173 T N 0.495 115.173 114.554 0.206 0.000 2.923 173 T HA 0.581 4.931 4.350 0.000 0.000 0.311 173 T C -1.448 173.424 174.700 0.287 0.000 1.183 173 T CA -0.630 61.614 62.100 0.240 0.000 1.020 173 T CB 1.634 70.670 68.868 0.281 0.000 1.165 173 T HN 0.450 nan 8.240 nan 0.000 0.482 174 C N 2.666 122.086 119.300 0.200 0.000 2.319 174 C HA 0.741 5.201 4.460 0.000 0.000 0.323 174 C C -0.038 175.047 174.990 0.157 0.000 1.277 174 C CA -0.769 58.377 59.018 0.214 0.000 1.517 174 C CB 0.305 28.173 27.740 0.214 0.000 2.206 174 C HN 0.706 nan 8.230 nan 0.000 0.486 175 V N 3.056 123.077 119.914 0.177 0.000 2.350 175 V HA 0.610 4.731 4.120 0.000 0.000 0.285 175 V C 0.678 176.798 176.094 0.044 0.000 1.014 175 V CA -0.065 62.276 62.300 0.069 0.000 0.831 175 V CB 1.451 33.281 31.823 0.011 0.000 1.000 175 V HN 1.069 nan 8.190 nan 0.000 0.433 176 G N 4.406 113.214 108.800 0.012 0.000 2.475 176 G HA2 0.441 4.401 3.960 0.000 0.000 0.322 176 G HA3 0.441 4.401 3.960 0.000 0.000 0.322 176 G C 0.784 175.637 174.900 -0.078 0.000 1.044 176 G CA -0.437 44.654 45.100 -0.016 0.000 1.047 176 G HN 0.943 nan 8.290 nan 0.000 0.436 177 I N 1.125 121.611 120.570 -0.140 0.000 3.334 177 I HA 0.336 4.506 4.170 0.000 0.000 0.282 177 I C 1.039 177.055 176.117 -0.169 0.000 1.313 177 I CA 0.369 61.552 61.300 -0.195 0.000 1.396 177 I CB -0.625 37.174 38.000 -0.335 0.000 1.054 177 I HN 0.615 nan 8.210 nan 0.000 0.495 178 G N 0.792 109.514 108.800 -0.130 0.000 2.730 178 G HA2 -0.104 3.856 3.960 0.000 0.000 0.686 178 G HA3 -0.104 3.856 3.960 0.000 0.000 0.686 178 G C 0.238 175.081 174.900 -0.096 0.000 1.343 178 G CA -0.492 44.547 45.100 -0.102 0.000 0.826 178 G HN 0.548 nan 8.290 nan 0.000 0.582 179 G N -0.246 108.513 108.800 -0.069 0.000 3.371 179 G HA2 0.440 4.400 3.960 0.000 0.000 0.248 179 G HA3 0.440 4.400 3.960 0.000 0.000 0.248 179 G C 0.086 174.956 174.900 -0.049 0.000 1.161 179 G CA 0.636 45.704 45.100 -0.053 0.000 0.796 179 G HN 0.674 nan 8.290 nan 0.000 0.539 180 D N 0.543 120.908 120.400 -0.059 0.000 2.312 180 D HA 0.234 4.874 4.640 0.000 0.000 0.248 180 D C -0.921 175.348 176.300 -0.051 0.000 1.086 180 D CA -1.942 52.028 54.000 -0.051 0.000 0.948 180 D CB 2.169 42.937 40.800 -0.053 0.000 1.162 180 D HN -0.050 nan 8.370 nan 0.000 0.446 181 P HA -0.040 nan 4.420 nan 0.000 0.217 181 P C 0.338 177.613 177.300 -0.041 0.000 1.150 181 P CA 0.985 64.064 63.100 -0.035 0.000 0.832 181 P CB 0.661 32.344 31.700 -0.028 0.000 0.787 182 I N 2.259 122.801 120.570 -0.046 0.000 2.460 182 I HA 0.276 4.446 4.170 0.000 0.000 0.277 182 I C -2.254 173.824 176.117 -0.064 0.000 1.057 182 I CA -2.493 58.777 61.300 -0.051 0.000 1.179 182 I CB 1.635 39.609 38.000 -0.043 0.000 1.329 182 I HN -0.096 nan 8.210 nan 0.000 0.478 183 P HA 0.165 nan 4.420 nan 0.000 0.276 183 P C 0.773 178.015 177.300 -0.097 0.000 1.261 183 P CA -0.204 62.836 63.100 -0.101 0.000 0.800 183 P CB 1.498 33.114 31.700 -0.139 0.000 1.066 184 G N 0.005 108.744 108.800 -0.102 0.000 2.430 184 G HA2 0.007 3.967 3.960 0.000 0.000 0.216 184 G HA3 0.007 3.967 3.960 0.000 0.000 0.216 184 G C 0.277 175.112 174.900 -0.107 0.000 1.146 184 G CA 0.368 45.412 45.100 -0.094 0.000 0.793 184 G HN 0.534 nan 8.290 nan 0.000 0.537 185 S N -0.367 115.253 115.700 -0.132 0.000 2.548 185 S HA 0.593 5.063 4.470 0.000 0.000 0.286 185 S C -0.880 173.604 174.600 -0.193 0.000 1.098 185 S CA -0.772 57.338 58.200 -0.151 0.000 0.930 185 S CB 2.388 65.495 63.200 -0.155 0.000 1.070 185 S HN 0.209 nan 8.310 nan 0.000 0.480 186 N N -0.356 118.231 118.700 -0.189 0.000 2.653 186 N HA 0.519 5.259 4.740 0.000 0.000 0.294 186 N C 0.457 175.843 175.510 -0.206 0.000 1.305 186 N CA -0.936 51.976 53.050 -0.230 0.000 0.827 186 N CB 0.533 38.941 38.487 -0.132 0.000 1.415 186 N HN 0.393 nan 8.380 nan 0.000 0.546 187 F N 0.960 120.861 119.950 -0.082 0.000 2.091 187 F HA -0.085 4.442 4.527 0.000 0.000 0.299 187 F C 2.297 178.024 175.800 -0.121 0.000 1.103 187 F CA 1.116 59.077 58.000 -0.065 0.000 1.228 187 F CB -0.409 38.570 39.000 -0.034 0.000 0.984 187 F HN 0.427 nan 8.300 nan 0.000 0.477 188 I N -0.189 120.379 120.570 -0.004 0.000 2.208 188 I HA -0.322 3.848 4.170 0.000 0.000 0.245 188 I C 2.110 178.005 176.117 -0.369 0.000 1.097 188 I CA 1.437 62.529 61.300 -0.347 0.000 1.363 188 I CB -0.483 37.251 38.000 -0.442 0.000 1.051 188 I HN 0.130 nan 8.210 nan 0.000 0.413 189 D N 0.811 121.071 120.400 -0.233 0.000 2.097 189 D HA -0.164 4.476 4.640 0.000 0.000 0.195 189 D C 2.213 178.396 176.300 -0.194 0.000 0.989 189 D CA 1.395 55.272 54.000 -0.205 0.000 0.827 189 D CB -0.084 40.614 40.800 -0.170 0.000 0.966 189 D HN 0.238 nan 8.370 nan 0.000 0.456 190 I N 0.963 121.423 120.570 -0.184 0.000 2.286 190 I HA -0.142 4.028 4.170 0.000 0.000 0.245 190 I C 2.697 178.681 176.117 -0.223 0.000 1.104 190 I CA 0.547 61.690 61.300 -0.262 0.000 1.397 190 I CB -1.144 36.720 38.000 -0.226 0.000 1.072 190 I HN 0.028 nan 8.210 nan 0.000 0.417 191 L N 0.691 121.918 121.223 0.006 0.000 2.013 191 L HA -0.270 4.070 4.340 0.000 0.000 0.212 191 L C 2.630 179.613 176.870 0.187 0.000 1.073 191 L CA 1.979 56.940 54.840 0.201 0.000 0.753 191 L CB -0.609 41.596 42.059 0.244 0.000 0.890 191 L HN 0.317 nan 8.230 nan 0.000 0.432 192 E N 0.263 120.513 120.200 0.085 0.000 2.130 192 E HA -0.279 4.071 4.350 0.000 0.000 0.196 192 E C 2.197 178.833 176.600 0.060 0.000 0.998 192 E CA 1.584 58.069 56.400 0.142 0.000 0.806 192 E CB -0.140 29.580 29.700 0.034 0.000 0.738 192 E HN 0.433 nan 8.360 nan 0.000 0.459 193 M N -0.637 118.924 119.600 -0.066 0.000 2.254 193 M HA -0.032 4.449 4.480 0.000 0.000 0.265 193 M C 1.455 177.736 176.300 -0.031 0.000 1.066 193 M CA 0.891 56.122 55.300 -0.115 0.000 1.123 193 M CB -0.045 32.395 32.600 -0.268 0.000 1.388 193 M HN 0.134 nan 8.290 nan 0.000 0.425 194 F N 0.580 120.562 119.950 0.053 0.000 2.206 194 F HA -0.112 4.416 4.527 0.000 0.000 0.298 194 F C 2.494 178.328 175.800 0.055 0.000 1.090 194 F CA 1.292 59.323 58.000 0.053 0.000 1.323 194 F CB -0.847 38.189 39.000 0.060 0.000 1.028 194 F HN 0.127 nan 8.300 nan 0.000 0.492 195 E N 1.022 121.384 120.200 0.271 0.000 2.058 195 E HA -0.196 4.154 4.350 0.000 0.000 0.194 195 E C 1.677 178.355 176.600 0.129 0.000 0.997 195 E CA 1.620 58.126 56.400 0.178 0.000 0.801 195 E CB -0.251 29.555 29.700 0.176 0.000 0.746 195 E HN 0.240 nan 8.360 nan 0.000 0.450 196 K N 0.184 120.652 120.400 0.113 0.000 2.525 196 K HA -0.014 4.306 4.320 0.000 0.000 0.192 196 K C -0.211 176.436 176.600 0.077 0.000 1.029 196 K CA 0.501 56.834 56.287 0.078 0.000 1.029 196 K CB 0.033 32.565 32.500 0.053 0.000 0.814 196 K HN 0.095 nan 8.250 nan 0.000 0.503 197 D N 1.187 121.655 120.400 0.112 0.000 2.373 197 D HA 0.070 4.710 4.640 0.000 0.000 0.227 197 D C -1.451 174.907 176.300 0.096 0.000 1.091 197 D CA -2.617 51.450 54.000 0.112 0.000 0.840 197 D CB 1.352 42.254 40.800 0.170 0.000 1.060 197 D HN -0.163 nan 8.370 nan 0.000 0.502 198 P HA -0.278 nan 4.420 nan 0.000 0.216 198 P C 1.309 178.640 177.300 0.053 0.000 1.157 198 P CA 1.236 64.367 63.100 0.052 0.000 0.880 198 P CB 0.259 31.985 31.700 0.043 0.000 0.791 199 Q N -0.089 119.748 119.800 0.062 0.000 2.297 199 Q HA -0.075 4.265 4.340 0.000 0.000 0.208 199 Q C 0.022 176.052 176.000 0.050 0.000 0.981 199 Q CA 0.967 56.805 55.803 0.058 0.000 0.876 199 Q CB -0.390 28.389 28.738 0.069 0.000 0.921 199 Q HN 0.158 nan 8.270 nan 0.000 0.446 200 T N 1.091 115.681 114.554 0.061 0.000 2.729 200 T HA 0.120 4.470 4.350 0.000 0.000 0.296 200 T C -0.035 174.655 174.700 -0.017 0.000 0.928 200 T CA -0.247 61.859 62.100 0.009 0.000 1.045 200 T CB 1.258 70.147 68.868 0.035 0.000 0.902 200 T HN 0.259 nan 8.240 nan 0.000 0.500 201 E N 1.583 121.751 120.200 -0.053 0.000 2.307 201 E HA 0.345 4.695 4.350 0.000 0.000 0.195 201 E C 0.663 177.205 176.600 -0.097 0.000 0.975 201 E CA -0.099 56.265 56.400 -0.059 0.000 0.878 201 E CB 0.534 30.200 29.700 -0.057 0.000 0.845 201 E HN 0.680 nan 8.360 nan 0.000 0.488 202 A N 0.695 123.426 122.820 -0.148 0.000 2.594 202 A HA 0.697 5.017 4.320 0.000 0.000 0.291 202 A C -1.374 176.081 177.584 -0.216 0.000 1.105 202 A CA -0.653 51.284 52.037 -0.167 0.000 0.694 202 A CB 1.247 20.116 19.000 -0.217 0.000 1.291 202 A HN 0.060 nan 8.150 nan 0.000 0.410 203 I N 0.644 121.107 120.570 -0.179 0.000 2.545 203 I HA 0.476 4.646 4.170 0.000 0.000 0.292 203 I C -0.985 175.062 176.117 -0.116 0.000 1.040 203 I CA -1.014 60.158 61.300 -0.214 0.000 1.068 203 I CB 2.226 40.157 38.000 -0.115 0.000 1.251 203 I HN 0.295 nan 8.210 nan 0.000 0.424 204 V N 6.526 126.379 119.914 -0.103 0.000 2.357 204 V HA 0.389 4.509 4.120 0.000 0.000 0.284 204 V C -0.124 176.004 176.094 0.056 0.000 1.018 204 V CA -0.468 61.822 62.300 -0.017 0.000 0.841 204 V CB 1.544 33.364 31.823 -0.005 0.000 0.991 204 V HN 0.705 nan 8.190 nan 0.000 0.437 205 M N 7.331 126.965 119.600 0.057 0.000 2.072 205 M HA 0.589 5.069 4.480 0.000 0.000 0.331 205 M C -1.447 174.877 176.300 0.040 0.000 1.004 205 M CA -0.255 55.090 55.300 0.076 0.000 0.952 205 M CB 0.694 33.258 32.600 -0.061 0.000 1.511 205 M HN 0.510 nan 8.290 nan 0.000 0.422 206 I N 5.006 125.677 120.570 0.168 0.000 2.330 206 I HA 0.573 4.744 4.170 0.000 0.000 0.289 206 I C 0.485 176.716 176.117 0.190 0.000 1.001 206 I CA -0.546 60.844 61.300 0.150 0.000 1.193 206 I CB 1.437 39.552 38.000 0.192 0.000 1.345 206 I HN 0.846 nan 8.210 nan 0.000 0.461 207 G N 5.123 113.912 108.800 -0.019 0.000 3.175 207 G HA2 0.838 4.798 3.960 0.000 0.000 0.255 207 G HA3 0.838 4.798 3.960 0.000 0.000 0.255 207 G C -1.062 173.778 174.900 -0.101 0.000 1.352 207 G CA -0.292 44.819 45.100 0.018 0.000 1.037 207 G HN 0.658 nan 8.290 nan 0.000 0.556 208 E N -2.017 118.133 120.200 -0.084 0.000 2.377 208 E HA 0.362 4.712 4.350 0.000 0.000 0.266 208 E C -0.545 176.000 176.600 -0.090 0.000 1.111 208 E CA -0.950 55.383 56.400 -0.112 0.000 0.889 208 E CB 0.839 30.512 29.700 -0.045 0.000 1.644 208 E HN 0.712 nan 8.360 nan 0.000 0.464 209 I N -1.104 119.425 120.570 -0.068 0.000 2.938 209 I HA 0.612 4.782 4.170 0.000 0.000 0.285 209 I C 0.637 176.738 176.117 -0.027 0.000 1.182 209 I CA 0.504 61.774 61.300 -0.049 0.000 1.388 209 I CB 0.212 38.193 38.000 -0.033 0.000 1.390 209 I HN 0.844 nan 8.210 nan 0.000 0.600 210 G N 1.993 110.779 108.800 -0.022 0.000 2.712 210 G HA2 0.443 4.403 3.960 0.000 0.000 0.686 210 G HA3 0.443 4.403 3.960 0.000 0.000 0.686 210 G C 0.001 174.899 174.900 -0.004 0.000 1.181 210 G CA -0.344 44.749 45.100 -0.012 0.000 0.762 210 G HN 2.384 nan 8.290 nan 0.000 0.641 211 G N 0.253 109.051 108.800 -0.003 0.000 2.601 211 G HA2 0.321 4.281 3.960 0.000 0.000 0.252 211 G HA3 0.321 4.281 3.960 0.000 0.000 0.252 211 G C 0.874 175.777 174.900 0.005 0.000 1.294 211 G CA 1.344 46.446 45.100 0.003 0.000 0.912 211 G HN 2.651 nan 8.290 nan 0.000 0.574 212 S N -2.361 113.349 115.700 0.016 0.000 3.088 212 S HA 0.624 5.094 4.470 0.000 0.000 0.249 212 S C 1.489 176.109 174.600 0.034 0.000 0.877 212 S CA 1.043 59.251 58.200 0.013 0.000 1.184 212 S CB 0.445 63.650 63.200 0.007 0.000 1.170 212 S HN 2.189 nan 8.310 nan 0.000 0.603 213 A N 2.114 124.979 122.820 0.076 0.000 1.933 213 A HA -0.034 4.286 4.320 0.000 0.000 0.218 213 A C 1.965 179.630 177.584 0.135 0.000 1.175 213 A CA 1.788 53.918 52.037 0.155 0.000 0.628 213 A CB -0.524 18.633 19.000 0.262 0.000 0.814 213 A HN 0.507 nan 8.150 nan 0.000 0.444 214 E N -0.051 120.156 120.200 0.012 0.000 2.072 214 E HA -0.111 4.240 4.350 0.000 0.000 0.190 214 E C 1.942 178.468 176.600 -0.125 0.000 0.982 214 E CA 1.421 57.695 56.400 -0.211 0.000 0.803 214 E CB -0.210 29.317 29.700 -0.289 0.000 0.755 214 E HN 0.693 nan 8.360 nan 0.000 0.453 215 E N 0.757 120.920 120.200 -0.060 0.000 2.077 215 E HA -0.167 4.183 4.350 0.000 0.000 0.193 215 E C 1.805 178.406 176.600 0.002 0.000 0.989 215 E CA 1.233 57.614 56.400 -0.031 0.000 0.800 215 E CB -0.025 29.666 29.700 -0.016 0.000 0.746 215 E HN 0.319 nan 8.360 nan 0.000 0.452 216 E N 0.209 120.422 120.200 0.022 0.000 2.107 216 E HA -0.083 4.268 4.350 0.000 0.000 0.191 216 E C 2.038 178.690 176.600 0.085 0.000 0.982 216 E CA 0.775 57.207 56.400 0.053 0.000 0.809 216 E CB -0.099 29.631 29.700 0.049 0.000 0.756 216 E HN 0.264 nan 8.360 nan 0.000 0.459 217 A N 1.639 124.495 122.820 0.060 0.000 1.933 217 A HA -0.108 4.212 4.320 0.000 0.000 0.218 217 A C 2.369 180.018 177.584 0.107 0.000 1.175 217 A CA 1.565 53.655 52.037 0.089 0.000 0.628 217 A CB -0.603 18.397 19.000 -0.000 0.000 0.814 217 A HN 0.287 nan 8.150 nan 0.000 0.444 218 A N 0.163 122.998 122.820 0.025 0.000 1.841 218 A HA 0.096 4.416 4.320 0.000 0.000 0.216 218 A C 2.577 180.197 177.584 0.059 0.000 1.199 218 A CA 2.518 54.567 52.037 0.019 0.000 0.621 218 A CB -1.374 17.617 19.000 -0.015 0.000 0.835 218 A HN 1.217 nan 8.150 nan 0.000 0.445 219 A N -1.510 121.348 122.820 0.064 0.000 1.915 219 A HA -0.261 4.059 4.320 0.000 0.000 0.220 219 A C 2.192 179.843 177.584 0.110 0.000 1.198 219 A CA 2.170 54.248 52.037 0.069 0.000 0.647 219 A CB -1.039 18.005 19.000 0.074 0.000 0.825 219 A HN 0.865 nan 8.150 nan 0.000 0.456 220 Y N 0.187 120.519 120.300 0.054 0.000 2.145 220 Y HA -0.180 4.370 4.550 0.000 0.000 0.286 220 Y C 2.081 178.041 175.900 0.100 0.000 1.145 220 Y CA 1.779 59.946 58.100 0.112 0.000 1.148 220 Y CB -0.288 38.235 38.460 0.104 0.000 0.981 220 Y HN 0.284 nan 8.280 nan 0.000 0.507 221 I N 0.464 121.133 120.570 0.166 0.000 2.127 221 I HA -0.382 3.788 4.170 0.000 0.000 0.241 221 I C 2.649 178.726 176.117 -0.067 0.000 1.075 221 I CA 1.917 63.249 61.300 0.053 0.000 1.334 221 I CB -0.521 37.531 38.000 0.086 0.000 1.040 221 I HN 0.191 nan 8.210 nan 0.000 0.405 222 K N 0.837 121.205 120.400 -0.053 0.000 2.059 222 K HA -0.312 4.008 4.320 0.000 0.000 0.212 222 K C 2.088 178.591 176.600 -0.161 0.000 1.050 222 K CA 2.383 58.621 56.287 -0.082 0.000 0.927 222 K CB -0.121 32.344 32.500 -0.058 0.000 0.714 222 K HN 0.327 nan 8.250 nan 0.000 0.447 223 E N -1.109 118.946 120.200 -0.242 0.000 2.112 223 E HA -0.135 4.215 4.350 0.000 0.000 0.190 223 E C 1.163 177.318 176.600 -0.741 0.000 0.979 223 E CA 1.002 57.124 56.400 -0.464 0.000 0.814 223 E CB 0.249 29.645 29.700 -0.506 0.000 0.762 223 E HN 0.445 nan 8.360 nan 0.000 0.460 224 H N -1.302 117.509 119.070 -0.433 0.000 3.233 224 H HA 0.262 4.818 4.556 0.000 0.000 0.263 224 H C -0.621 174.539 175.328 -0.281 0.000 1.168 224 H CA -0.054 55.733 56.048 -0.434 0.000 1.159 224 H CB 1.201 30.523 29.762 -0.733 0.000 1.593 224 H HN -0.037 nan 8.280 nan 0.000 0.580 225 V N 2.543 122.387 119.914 -0.116 0.000 2.398 225 V HA 0.106 4.226 4.120 0.000 0.000 0.286 225 V C 1.416 177.505 176.094 -0.009 0.000 1.026 225 V CA 0.119 62.423 62.300 0.007 0.000 0.868 225 V CB 1.852 33.722 31.823 0.079 0.000 0.982 225 V HN 0.427 nan 8.190 nan 0.000 0.443 226 T N 1.443 116.003 114.554 0.011 0.000 3.000 226 T HA 0.200 4.550 4.350 0.000 0.000 0.248 226 T C 0.708 175.409 174.700 0.001 0.000 1.034 226 T CA -0.075 62.023 62.100 -0.003 0.000 1.060 226 T CB 0.117 68.984 68.868 -0.001 0.000 0.983 226 T HN 0.498 nan 8.240 nan 0.000 0.482 227 K N 3.075 123.484 120.400 0.014 0.000 2.276 227 K HA 0.286 4.606 4.320 0.000 0.000 0.259 227 K C -2.455 174.137 176.600 -0.014 0.000 1.001 227 K CA -1.566 54.720 56.287 -0.001 0.000 0.927 227 K CB -0.077 32.426 32.500 0.006 0.000 0.969 227 K HN 0.281 nan 8.250 nan 0.000 0.490 228 P HA 0.077 nan 4.420 nan 0.000 0.275 228 P C -0.787 176.486 177.300 -0.046 0.000 1.227 228 P CA -0.260 62.815 63.100 -0.042 0.000 0.781 228 P CB 0.836 32.499 31.700 -0.061 0.000 0.906 229 V N 3.983 123.880 119.914 -0.029 0.000 2.444 229 V HA 0.218 4.338 4.120 0.000 0.000 0.294 229 V C 0.370 176.451 176.094 -0.022 0.000 1.022 229 V CA -0.781 61.505 62.300 -0.024 0.000 0.850 229 V CB 2.072 33.898 31.823 0.004 0.000 0.992 229 V HN 0.294 nan 8.190 nan 0.000 0.426 230 V N 3.870 123.767 119.914 -0.028 0.000 2.472 230 V HA 0.844 4.964 4.120 0.000 0.000 0.290 230 V C 0.708 176.814 176.094 0.020 0.000 1.037 230 V CA 0.014 62.312 62.300 -0.005 0.000 0.908 230 V CB 1.769 33.579 31.823 -0.022 0.000 0.985 230 V HN 0.985 nan 8.190 nan 0.000 0.454 231 G N 2.947 111.779 108.800 0.054 0.000 2.519 231 G HA2 0.637 4.598 3.960 0.000 0.000 0.307 231 G HA3 0.637 4.598 3.960 0.000 0.000 0.307 231 G C -2.133 172.859 174.900 0.153 0.000 1.266 231 G CA -0.477 44.649 45.100 0.044 0.000 0.970 231 G HN 0.569 nan 8.290 nan 0.000 0.481 232 Y N 1.235 121.496 120.300 -0.064 0.000 2.401 232 Y HA 0.663 5.213 4.550 0.000 0.000 0.330 232 Y C -1.681 174.069 175.900 -0.249 0.000 1.071 232 Y CA -1.258 56.812 58.100 -0.050 0.000 1.049 232 Y CB 1.699 40.179 38.460 0.034 0.000 1.239 232 Y HN 0.437 nan 8.280 nan 0.000 0.437 233 I N 5.424 125.074 120.570 -1.534 0.000 2.406 233 I HA 0.739 4.909 4.170 0.000 0.000 0.290 233 I C -0.291 175.129 176.117 -1.161 0.000 0.999 233 I CA -0.493 60.067 61.300 -1.235 0.000 1.124 233 I CB 1.749 38.984 38.000 -1.275 0.000 1.289 233 I HN 0.756 nan 8.210 nan 0.000 0.441 234 A N 3.930 126.389 122.820 -0.603 0.000 2.303 234 A HA 0.769 5.090 4.320 0.000 0.000 0.317 234 A C 0.755 178.274 177.584 -0.108 0.000 1.149 234 A CA 0.272 52.178 52.037 -0.219 0.000 0.822 234 A CB 0.697 19.714 19.000 0.028 0.000 1.131 234 A HN 1.344 nan 8.150 nan 0.000 0.493 235 G N 0.156 108.950 108.800 -0.010 0.000 2.159 235 G HA2 -0.131 3.829 3.960 0.000 0.000 0.170 235 G HA3 -0.131 3.829 3.960 0.000 0.000 0.170 235 G C 0.643 175.556 174.900 0.022 0.000 1.007 235 G CA 0.227 45.328 45.100 0.001 0.000 0.672 235 G HN 1.082 nan 8.290 nan 0.000 0.507 236 V N 1.294 121.243 119.914 0.059 0.000 2.392 236 V HA -0.132 3.988 4.120 0.000 0.000 0.249 236 V C 2.696 178.823 176.094 0.054 0.000 1.059 236 V CA 2.999 65.348 62.300 0.082 0.000 1.051 236 V CB -0.525 31.374 31.823 0.126 0.000 0.658 236 V HN 1.011 nan 8.190 nan 0.000 0.455 237 T N -2.014 112.571 114.554 0.051 0.000 3.244 237 T HA 0.560 4.910 4.350 0.000 0.000 0.254 237 T C 0.275 174.992 174.700 0.028 0.000 1.024 237 T CA 0.349 62.471 62.100 0.038 0.000 0.920 237 T CB -0.051 68.841 68.868 0.041 0.000 1.042 237 T HN 0.391 nan 8.240 nan 0.000 0.572 238 A N 3.342 126.176 122.820 0.024 0.000 2.301 238 A HA 0.680 5.000 4.320 0.000 0.000 0.298 238 A C -1.791 175.800 177.584 0.012 0.000 1.185 238 A CA -1.683 50.363 52.037 0.016 0.000 0.830 238 A CB 0.273 19.280 19.000 0.011 0.000 1.112 238 A HN 0.432 nan 8.150 nan 0.000 0.508 239 P HA 0.187 nan 4.420 nan 0.000 0.272 239 P C -0.672 176.631 177.300 0.005 0.000 1.240 239 P CA -0.115 62.990 63.100 0.008 0.000 0.791 239 P CB 0.645 32.349 31.700 0.007 0.000 0.978 240 K N -0.305 120.097 120.400 0.004 0.000 2.118 240 K HA 0.419 4.739 4.320 0.000 0.000 0.264 240 K C 0.962 177.562 176.600 0.000 0.000 1.000 240 K CA 0.096 56.384 56.287 0.002 0.000 0.929 240 K CB 0.151 32.652 32.500 0.002 0.000 1.021 240 K HN 0.779 nan 8.250 nan 0.000 0.463 241 G N 1.567 110.367 108.800 -0.001 0.000 2.283 241 G HA2 -0.259 3.701 3.960 0.000 0.000 0.280 241 G HA3 -0.259 3.701 3.960 0.000 0.000 0.280 241 G C -0.212 174.687 174.900 -0.002 0.000 1.029 241 G CA 0.346 45.445 45.100 -0.002 0.000 0.840 241 G HN 0.308 nan 8.290 nan 0.000 0.505 242 K N -0.250 120.149 120.400 -0.001 0.000 2.443 242 K HA 0.386 4.706 4.320 0.000 0.000 0.252 242 K C 0.186 176.785 176.600 -0.002 0.000 0.933 242 K CA -1.014 55.272 56.287 -0.001 0.000 0.792 242 K CB 1.392 33.893 32.500 0.001 0.000 1.185 242 K HN 0.344 nan 8.250 nan 0.000 0.425 243 R N 4.310 124.808 120.500 -0.003 0.000 2.370 243 R HA 0.134 4.474 4.340 0.000 0.000 0.309 243 R C -0.183 176.116 176.300 -0.002 0.000 1.059 243 R CA -0.095 56.003 56.100 -0.004 0.000 0.981 243 R CB 0.413 30.710 30.300 -0.006 0.000 0.972 243 R HN 0.353 nan 8.270 nan 0.000 0.437 244 M N 4.773 124.372 119.600 -0.002 0.000 3.347 244 M HA 0.218 4.698 4.480 0.000 0.000 0.260 244 M C 0.520 176.821 176.300 0.001 0.000 1.362 244 M CA 0.042 55.343 55.300 0.002 0.000 1.497 244 M CB -0.277 32.325 32.600 0.003 0.000 1.080 244 M HN 0.955 nan 8.290 nan 0.000 0.592 248 G N 0.395 109.181 108.800 -0.023 0.000 2.813 248 G HA2 0.398 4.358 3.960 0.000 0.000 0.209 248 G HA3 0.398 4.358 3.960 0.000 0.000 0.209 248 G C 0.735 175.625 174.900 -0.016 0.000 1.150 248 G CA 1.117 46.205 45.100 -0.021 0.000 0.785 248 G HN 1.332 nan 8.290 nan 0.000 0.535 249 A N 0.724 123.536 122.820 -0.014 0.000 3.004 249 A HA 0.648 4.968 4.320 0.000 0.000 0.286 249 A C -0.420 177.158 177.584 -0.010 0.000 1.632 249 A CA -0.272 51.758 52.037 -0.012 0.000 1.339 249 A CB -0.545 18.449 19.000 -0.010 0.000 1.136 249 A HN 0.483 nan 8.150 nan 0.000 0.577 250 I N 1.517 122.081 120.570 -0.010 0.000 2.649 250 I HA 0.373 4.544 4.170 0.000 0.000 0.289 250 I C -1.236 174.875 176.117 -0.009 0.000 1.222 250 I CA -1.000 60.295 61.300 -0.008 0.000 1.046 250 I CB 1.490 39.485 38.000 -0.008 0.000 1.272 250 I HN 0.325 nan 8.210 nan 0.000 0.425 251 I N 7.756 128.321 120.570 -0.007 0.000 2.389 251 I HA 0.275 4.445 4.170 0.000 0.000 0.295 251 I C 0.629 176.743 176.117 -0.005 0.000 1.117 251 I CA 0.091 61.387 61.300 -0.007 0.000 1.317 251 I CB 0.673 38.670 38.000 -0.005 0.000 1.431 251 I HN 0.619 nan 8.210 nan 0.000 0.521 252 A N 5.039 127.856 122.820 -0.006 0.000 2.252 252 A HA 0.607 4.927 4.320 0.000 0.000 0.309 252 A C 1.043 178.624 177.584 -0.004 0.000 1.285 252 A CA 0.122 52.156 52.037 -0.005 0.000 0.900 252 A CB 0.569 19.565 19.000 -0.006 0.000 1.157 252 A HN 1.056 nan 8.150 nan 0.000 0.536 253 G N 1.477 110.275 108.800 -0.003 0.000 2.160 253 G HA2 0.137 4.097 3.960 0.000 0.000 0.251 253 G HA3 0.137 4.097 3.960 0.000 0.000 0.251 253 G C 1.539 176.438 174.900 -0.002 0.000 1.008 253 G CA 0.933 46.032 45.100 -0.002 0.000 0.724 253 G HN 2.712 nan 8.290 nan 0.000 0.514 254 G N -1.694 107.105 108.800 -0.002 0.000 2.175 254 G HA2 -0.262 3.698 3.960 0.000 0.000 0.265 254 G HA3 -0.262 3.698 3.960 0.000 0.000 0.265 254 G C 0.391 175.291 174.900 -0.001 0.000 0.979 254 G CA 1.565 46.664 45.100 -0.001 0.000 0.663 254 G HN 1.098 nan 8.290 nan 0.000 0.533 255 K N -0.371 120.027 120.400 -0.003 0.000 2.123 255 K HA 0.644 4.964 4.320 0.000 0.000 0.259 255 K C 0.906 177.502 176.600 -0.007 0.000 0.960 255 K CA 0.335 56.620 56.287 -0.004 0.000 0.872 255 K CB 1.496 33.994 32.500 -0.003 0.000 1.079 255 K HN 1.358 nan 8.250 nan 0.000 0.440 256 G N 1.228 110.022 108.800 -0.010 0.000 2.248 256 G HA2 -0.245 3.715 3.960 0.000 0.000 0.252 256 G HA3 -0.245 3.715 3.960 0.000 0.000 0.252 256 G C 0.081 174.967 174.900 -0.022 0.000 1.085 256 G CA 0.224 45.313 45.100 -0.017 0.000 0.845 256 G HN 0.733 nan 8.290 nan 0.000 0.494 257 T N -3.015 111.529 114.554 -0.016 0.000 2.899 257 T HA 0.763 5.113 4.350 0.000 0.000 0.284 257 T C 1.799 176.484 174.700 -0.026 0.000 1.004 257 T CA 0.365 62.458 62.100 -0.012 0.000 1.043 257 T CB 1.848 70.720 68.868 0.006 0.000 1.013 257 T HN 1.465 nan 8.240 nan 0.000 0.518 258 A N 1.228 124.034 122.820 -0.024 0.000 1.908 258 A HA -0.124 4.196 4.320 0.000 0.000 0.218 258 A C 2.041 179.664 177.584 0.066 0.000 1.181 258 A CA 1.809 53.813 52.037 -0.055 0.000 0.627 258 A CB -1.056 17.939 19.000 -0.009 0.000 0.818 258 A HN 0.922 nan 8.150 nan 0.000 0.445 259 D N -0.319 120.160 120.400 0.132 0.000 2.144 259 D HA -0.135 4.505 4.640 0.000 0.000 0.199 259 D C 1.934 178.306 176.300 0.120 0.000 0.984 259 D CA 1.473 55.579 54.000 0.176 0.000 0.834 259 D CB -0.353 40.502 40.800 0.091 0.000 0.955 259 D HN 0.690 nan 8.370 nan 0.000 0.465 260 E N 0.780 121.010 120.200 0.050 0.000 2.072 260 E HA -0.137 4.213 4.350 0.000 0.000 0.191 260 E C 2.061 178.664 176.600 0.005 0.000 0.985 260 E CA 0.792 57.206 56.400 0.023 0.000 0.801 260 E CB 0.025 29.727 29.700 0.002 0.000 0.750 260 E HN 0.286 nan 8.360 nan 0.000 0.452 261 K N 0.251 120.625 120.400 -0.045 0.000 2.057 261 K HA -0.114 4.206 4.320 0.000 0.000 0.206 261 K C 2.018 178.561 176.600 -0.095 0.000 1.050 261 K CA 1.073 57.288 56.287 -0.121 0.000 0.935 261 K CB -0.250 32.109 32.500 -0.235 0.000 0.715 261 K HN 0.001 nan 8.250 nan 0.000 0.439 262 F N 1.620 121.517 119.950 -0.088 0.000 2.043 262 F HA -0.255 4.272 4.527 0.000 0.000 0.297 262 F C 2.644 178.411 175.800 -0.054 0.000 1.121 262 F CA 1.569 59.522 58.000 -0.079 0.000 1.199 262 F CB -0.926 38.032 39.000 -0.070 0.000 0.968 262 F HN 0.044 nan 8.300 nan 0.000 0.478 263 A N -0.278 122.650 122.820 0.180 0.000 1.908 263 A HA -0.140 4.180 4.320 0.000 0.000 0.218 263 A C 2.379 179.991 177.584 0.047 0.000 1.181 263 A CA 2.077 54.164 52.037 0.083 0.000 0.627 263 A CB -1.404 17.629 19.000 0.055 0.000 0.818 263 A HN 0.359 nan 8.150 nan 0.000 0.445 264 A N -0.735 122.102 122.820 0.027 0.000 1.969 264 A HA 0.063 4.383 4.320 0.000 0.000 0.218 264 A C 2.164 179.747 177.584 -0.002 0.000 1.169 264 A CA 1.335 53.375 52.037 0.004 0.000 0.635 264 A CB -0.447 18.544 19.000 -0.014 0.000 0.810 264 A HN 0.472 nan 8.150 nan 0.000 0.445 265 L N -1.037 120.184 121.223 -0.003 0.000 2.072 265 L HA -0.154 4.186 4.340 0.000 0.000 0.205 265 L C 2.591 179.473 176.870 0.020 0.000 1.079 265 L CA 1.427 56.262 54.840 -0.009 0.000 0.752 265 L CB -0.460 41.581 42.059 -0.030 0.000 0.906 265 L HN 0.442 nan 8.230 nan 0.000 0.436 266 E N 0.146 120.375 120.200 0.049 0.000 2.058 266 E HA -0.247 4.103 4.350 0.000 0.000 0.194 266 E C 2.252 178.862 176.600 0.017 0.000 0.997 266 E CA 1.367 57.791 56.400 0.040 0.000 0.801 266 E CB -0.227 29.500 29.700 0.045 0.000 0.746 266 E HN 0.479 nan 8.360 nan 0.000 0.450 267 A N 1.052 123.880 122.820 0.014 0.000 1.978 267 A HA -0.124 4.196 4.320 0.000 0.000 0.220 267 A C 2.225 179.807 177.584 -0.002 0.000 1.170 267 A CA 1.656 53.695 52.037 0.004 0.000 0.636 267 A CB -0.516 18.486 19.000 0.004 0.000 0.810 267 A HN 0.285 nan 8.150 nan 0.000 0.448 268 A N -1.925 120.894 122.820 -0.002 0.000 2.238 268 A HA 0.422 4.742 4.320 0.000 0.000 0.208 268 A C 1.692 179.269 177.584 -0.011 0.000 1.177 268 A CA 1.125 53.157 52.037 -0.008 0.000 0.804 268 A CB -0.928 18.070 19.000 -0.004 0.000 0.823 268 A HN 1.898 nan 8.150 nan 0.000 0.482 269 G N -1.507 107.290 108.800 -0.005 0.000 2.141 269 G HA2 -0.185 3.775 3.960 0.000 0.000 0.242 269 G HA3 -0.185 3.775 3.960 0.000 0.000 0.242 269 G C 0.118 175.017 174.900 -0.002 0.000 0.982 269 G CA 0.079 45.175 45.100 -0.007 0.000 0.662 269 G HN 0.731 nan 8.290 nan 0.000 0.527 270 V N 1.234 121.150 119.914 0.004 0.000 2.583 270 V HA 0.397 4.517 4.120 0.000 0.000 0.287 270 V C 0.976 177.082 176.094 0.021 0.000 1.051 270 V CA -0.760 61.544 62.300 0.007 0.000 1.010 270 V CB 1.724 33.548 31.823 0.002 0.000 0.988 270 V HN 0.197 nan 8.190 nan 0.000 0.478 271 K N 4.513 124.923 120.400 0.016 0.000 2.228 271 K HA 0.144 4.464 4.320 0.000 0.000 0.284 271 K C 0.295 176.931 176.600 0.059 0.000 1.088 271 K CA 0.068 56.370 56.287 0.025 0.000 0.941 271 K CB 0.137 32.640 32.500 0.006 0.000 1.158 271 K HN 0.974 nan 8.250 nan 0.000 0.438 272 T N -0.564 114.046 114.554 0.093 0.000 2.922 272 T HA 0.429 4.779 4.350 0.000 0.000 0.285 272 T C -0.048 174.749 174.700 0.162 0.000 1.005 272 T CA -0.873 61.341 62.100 0.191 0.000 1.061 272 T CB 1.906 70.973 68.868 0.333 0.000 1.007 272 T HN 0.155 nan 8.240 nan 0.000 0.502 273 V N 3.193 123.268 119.914 0.268 0.000 2.588 273 V HA 0.461 4.581 4.120 0.000 0.000 0.304 273 V C 0.720 177.002 176.094 0.312 0.000 1.042 273 V CA -0.971 61.443 62.300 0.191 0.000 0.877 273 V CB 1.796 33.701 31.823 0.136 0.000 0.996 273 V HN 0.877 nan 8.190 nan 0.000 0.425 274 R N 2.777 123.333 120.500 0.093 0.000 2.115 274 R HA 0.111 4.451 4.340 0.000 0.000 0.226 274 R C 0.955 177.409 176.300 0.256 0.000 1.100 274 R CA 0.952 57.096 56.100 0.074 0.000 0.980 274 R CB -0.074 30.165 30.300 -0.101 0.000 0.875 274 R HN 0.638 nan 8.270 nan 0.000 0.445 275 S N 0.705 116.472 115.700 0.111 0.000 2.451 275 S HA 0.226 4.696 4.470 0.000 0.000 0.301 275 S C 1.279 175.747 174.600 -0.219 0.000 1.116 275 S CA -0.713 57.487 58.200 0.000 0.000 1.093 275 S CB 1.098 64.291 63.200 -0.011 0.000 1.017 275 S HN 0.236 nan 8.310 nan 0.000 0.482 276 L N 3.662 124.563 121.223 -0.537 0.000 2.456 276 L HA 0.255 4.595 4.340 0.000 0.000 0.224 276 L C 2.065 178.750 176.870 -0.308 0.000 1.148 276 L CA 1.434 55.828 54.840 -0.743 0.000 0.825 276 L CB -0.646 40.928 42.059 -0.807 0.000 0.937 276 L HN 0.645 nan 8.230 nan 0.000 0.450 277 A N 0.344 123.059 122.820 -0.175 0.000 2.119 277 A HA -0.087 4.233 4.320 0.000 0.000 0.217 277 A C 1.377 178.926 177.584 -0.059 0.000 1.153 277 A CA 1.202 53.189 52.037 -0.084 0.000 0.692 277 A CB -0.371 18.606 19.000 -0.039 0.000 0.799 277 A HN 0.581 nan 8.150 nan 0.000 0.458 278 D N -0.392 119.965 120.400 -0.071 0.000 2.395 278 D HA 0.192 4.832 4.640 0.000 0.000 0.226 278 D C 1.242 177.497 176.300 -0.075 0.000 1.146 278 D CA -0.111 53.862 54.000 -0.045 0.000 0.830 278 D CB 0.025 40.819 40.800 -0.011 0.000 0.958 278 D HN 0.473 nan 8.370 nan 0.000 0.501 279 I N 1.242 121.749 120.570 -0.105 0.000 2.142 279 I HA -0.174 3.996 4.170 0.000 0.000 0.240 279 I C 2.648 178.662 176.117 -0.171 0.000 1.078 279 I CA 1.382 62.623 61.300 -0.098 0.000 1.343 279 I CB -0.373 37.578 38.000 -0.082 0.000 1.046 279 I HN 0.082 nan 8.210 nan 0.000 0.405 280 G N 0.437 109.051 108.800 -0.309 0.000 2.491 280 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 280 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 280 G C 1.543 175.994 174.900 -0.748 0.000 1.180 280 G CA 0.718 45.363 45.100 -0.758 0.000 0.774 280 G HN 0.258 nan 8.290 nan 0.000 0.562 281 E N 0.846 120.786 120.200 -0.433 0.000 2.048 281 E HA -0.195 4.155 4.350 0.000 0.000 0.202 281 E C 3.002 179.598 176.600 -0.007 0.000 1.021 281 E CA 1.327 57.710 56.400 -0.028 0.000 0.825 281 E CB -0.884 28.860 29.700 0.073 0.000 0.756 281 E HN 0.334 nan 8.360 nan 0.000 0.454 282 A N 0.827 123.623 122.820 -0.040 0.000 1.986 282 A HA -0.183 4.137 4.320 0.000 0.000 0.220 282 A C 2.445 180.000 177.584 -0.047 0.000 1.171 282 A CA 1.340 53.363 52.037 -0.023 0.000 0.640 282 A CB -0.671 18.319 19.000 -0.017 0.000 0.811 282 A HN 0.213 nan 8.150 nan 0.000 0.451 283 L N -0.985 120.186 121.223 -0.087 0.000 2.044 283 L HA -0.175 4.165 4.340 0.000 0.000 0.205 283 L C 2.596 179.367 176.870 -0.165 0.000 1.075 283 L CA 1.829 56.558 54.840 -0.185 0.000 0.747 283 L CB -0.413 41.477 42.059 -0.282 0.000 0.903 283 L HN 0.458 nan 8.230 nan 0.000 0.435 284 K N -0.369 120.098 120.400 0.111 0.000 2.059 284 K HA -0.247 4.073 4.320 0.000 0.000 0.212 284 K C 1.987 178.656 176.600 0.116 0.000 1.050 284 K CA 2.270 58.751 56.287 0.323 0.000 0.927 284 K CB -0.187 32.585 32.500 0.452 0.000 0.714 284 K HN 0.226 nan 8.250 nan 0.000 0.447 285 T N 0.770 115.365 114.554 0.069 0.000 2.580 285 T HA -0.165 4.185 4.350 0.000 0.000 0.265 285 T C 1.541 176.240 174.700 -0.002 0.000 1.063 285 T CA 2.177 64.297 62.100 0.034 0.000 1.170 285 T CB -0.277 68.603 68.868 0.021 0.000 0.863 285 T HN 0.307 nan 8.240 nan 0.000 0.418 286 V N -0.514 119.377 119.914 -0.038 0.000 3.602 286 V HA 0.356 4.476 4.120 0.000 0.000 0.289 286 V C 0.471 176.511 176.094 -0.089 0.000 1.265 286 V CA -0.070 62.197 62.300 -0.055 0.000 1.202 286 V CB -1.091 30.696 31.823 -0.060 0.000 1.012 286 V HN 0.102 nan 8.190 nan 0.000 0.431 287 L N 0.000 121.162 121.223 -0.102 0.000 2.949 287 L HA 0.000 4.340 4.340 0.000 0.000 0.249 287 L CA 0.000 54.756 54.840 -0.139 0.000 0.813 287 L CB 0.000 41.848 42.059 -0.351 0.000 0.961 287 L HN 0.000 nan 8.230 nan 0.000 0.502